smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000004716552 290669591 /nfs/dbraw/zinc/66/95/91/290669591.db2.gz QGJZLNKBHJESQX-ULZDWRHHSA-N -1 0 456.711 7.090 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@H]12 ZINC000253534711 291531650 /nfs/dbraw/zinc/53/16/50/291531650.db2.gz DULLEXJVWYWBKQ-YCANPVGESA-N -1 0 498.748 7.660 40 30 biogenic,in-vitro JKEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 ZINC000003206080 194238890 /nfs/dbraw/zinc/23/88/90/194238890.db2.gz AMAUSVFLDGBMDQ-YSURURNPSA-N -1 0 462.130 7.020 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000004460931 194390374 /nfs/dbraw/zinc/39/03/74/194390374.db2.gz XKBHJGJUASSFGU-BEJYLZJOSA-N -1 0 483.549 5.459 40 30 JKEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccccc2I)cc1 ZINC000004552018 194391858 /nfs/dbraw/zinc/39/18/58/194391858.db2.gz RDPFALIJGAULIS-HYARGMPZSA-N -1 0 476.339 5.151 40 30 JKEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000020932652 195251697 /nfs/dbraw/zinc/25/16/97/195251697.db2.gz VBMYZEXOOWBHPO-AFUMVMLFSA-N -1 0 495.402 5.840 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)c1 ZINC000058826954 195380614 /nfs/dbraw/zinc/38/06/14/195380614.db2.gz OTHXLMLXJOOUDT-LQNQUEJISA-N -1 0 484.577 6.266 40 30 JKEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000059135157 195389776 /nfs/dbraw/zinc/38/97/76/195389776.db2.gz NEJQLLAIHGGZOC-RIYZIHGNSA-N -1 0 479.689 5.313 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000059135523 195390234 /nfs/dbraw/zinc/39/02/34/195390234.db2.gz LGQGHYDSZVJMBT-LFVJCYFKSA-N -1 0 470.500 5.948 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1C#N ZINC000059136339 195391609 /nfs/dbraw/zinc/39/16/09/195391609.db2.gz COVMCQVZTZKSQP-PXLXIMEGSA-N -1 0 497.551 5.676 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCC ZINC000059136401 195391712 /nfs/dbraw/zinc/39/17/12/195391712.db2.gz HBIJHGBFEYKCQS-GHRIWEEISA-N -1 0 454.523 5.023 40 30 JKEBRM CCCCCCCC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000059183079 195393806 /nfs/dbraw/zinc/39/38/06/195393806.db2.gz ZCIXUEOOUDTVJN-SANMLTNESA-N -1 0 494.632 5.625 40 30 JKEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000059198203 195394436 /nfs/dbraw/zinc/39/44/36/195394436.db2.gz XJPNWHWWGWNKHS-RIYZIHGNSA-N -1 0 496.144 5.827 40 30 JKEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000059198212 195394551 /nfs/dbraw/zinc/39/45/51/195394551.db2.gz QZTXYMQDKXUAON-OQLLNIDSSA-N -1 0 491.725 5.183 40 30 JKEBRM C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000059198204 195394598 /nfs/dbraw/zinc/39/45/98/195394598.db2.gz PGLGGJYBRPKXKP-RIYZIHGNSA-N -1 0 494.128 5.275 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3ccc(C)c(C)c3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248738 195395902 /nfs/dbraw/zinc/39/59/02/195395902.db2.gz SGUIFEIUAARBNQ-OYKKKHCWSA-N -1 0 488.565 5.481 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248576 195395909 /nfs/dbraw/zinc/39/59/09/195395909.db2.gz ZYDSGXYOOYNZGZ-UCQKPKSFSA-N -1 0 474.538 5.172 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3cccc(C)c3C)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059302870 195397323 /nfs/dbraw/zinc/39/73/23/195397323.db2.gz QBASIITUVPHDEM-OYKKKHCWSA-N -1 0 488.565 5.481 40 30 JKEBRM C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000033615054 519012649 /nfs/dbraw/zinc/01/26/49/519012649.db2.gz WVVZHKBVANUJLX-XNTDXEJSSA-N -1 0 477.767 5.339 40 30 JKEBRM C=CCOc1ccc(/C=C2\SC(=S)N(CCCCCCCCCCC(=O)[O-])C2=O)cc1 ZINC000012274940 519015130 /nfs/dbraw/zinc/01/51/30/519015130.db2.gz FLBBFIQLJHLEHH-UZYVYHOESA-N -1 0 461.649 6.048 40 30 JKEBRM CCOC(=O)C(C#N)=N[N-]c1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1Cl ZINC000016682063 520399246 /nfs/dbraw/zinc/39/92/46/520399246.db2.gz OJCXCVBKKBNJMG-QQXSKIMKSA-N -1 0 474.131 5.407 40 30 JKEBRM CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]43C)[C@]2(C)CC[C@@H]1O ZINC000003947479 520642023 /nfs/dbraw/zinc/64/20/23/520642023.db2.gz MPDGHEJMBKOTSU-QGOBLOEFSA-N -1 0 470.694 6.413 40 30 in-vitro JKEBRM CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCC[C@@H](O)C2)ccc1C(=O)[O-] ZINC000022061183 520689615 /nfs/dbraw/zinc/68/96/15/520689615.db2.gz OBMAZJVHPAVADF-NFBKMPQASA-N -1 0 468.594 5.031 40 30 world JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000016610626 520787408 /nfs/dbraw/zinc/78/74/08/520787408.db2.gz SBYMDMJEDONQOI-WJGWSCHNSA-N -1 0 459.502 6.771 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)c1[O-] ZINC000016688205 520788293 /nfs/dbraw/zinc/78/82/93/520788293.db2.gz BMKMBWIHNNUENG-VULFUBBASA-N -1 0 475.457 5.457 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000013880164 521515010 /nfs/dbraw/zinc/51/50/10/521515010.db2.gz XUTPZCFVEFLLKE-XHFTXJRRSA-N -1 0 493.497 5.186 40 30 JKEBRM CCn1c2cc(Br)c(Br)cc2nc1N=Cc1sc2ccccc2c1[O-] ZINC000016162784 523255222 /nfs/dbraw/zinc/25/52/22/523255222.db2.gz SFBRHGKJXGIVHL-ZVBGSRNCSA-N -1 0 479.197 6.252 40 30 JKEBRM COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)cc1 ZINC000009259676 523468701 /nfs/dbraw/zinc/46/87/01/523468701.db2.gz ODPVXEMJNHLFJW-ODLFYWEKSA-N -1 0 454.891 5.198 40 30 JKEBRM CN(c1ccccc1)[C@@]1(c2ccccc2)C(=C([O-])c2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000015218288 523651982 /nfs/dbraw/zinc/65/19/82/523651982.db2.gz OKDWFVITDKTROR-WJOKGBTCSA-N -1 0 474.560 5.713 40 30 JKEBRM Cc1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c(C)c3)nc2c1 ZINC000003042761 524086402 /nfs/dbraw/zinc/08/64/02/524086402.db2.gz IDFYKDRUBZPDBD-BHGWPJFGSA-N -1 0 466.291 6.239 40 30 JKEBRM O=C([O-])[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1ccccc1O ZINC000016931457 526304331 /nfs/dbraw/zinc/30/43/31/526304331.db2.gz BUXWGKGRZZJOEZ-RLBBTWETSA-N -1 0 467.590 5.990 40 30 JKEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016384582 526325187 /nfs/dbraw/zinc/32/51/87/526325187.db2.gz AYGNNRFAZPQTLD-YSURURNPSA-N -1 0 463.681 5.414 40 30 JKEBRM [O-]c1c(I)cc(Cl)cc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 ZINC000003059686 526331263 /nfs/dbraw/zinc/33/12/63/526331263.db2.gz WBTXTVSKAAGPAH-FOKLQQMPSA-N -1 0 474.685 6.209 40 30 JKEBRM N#Cc1c2c(sc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])CN(Cc1ccccc1)CC2 ZINC000004150750 526517121 /nfs/dbraw/zinc/51/71/21/526517121.db2.gz WLXKBZKVJMXPLB-OPEKNORGSA-N -1 0 497.374 5.305 40 30 JKEBRM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1[O-] ZINC000016480949 527330513 /nfs/dbraw/zinc/33/05/13/527330513.db2.gz AZVQCPXCDXVISC-MUFRIFMGSA-N -1 0 485.462 5.497 40 30 JKEBRM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-] ZINC000016450159 527330569 /nfs/dbraw/zinc/33/05/69/527330569.db2.gz FGRJFRUHGUFUJP-JVWAILMASA-N -1 0 465.937 5.127 40 30 JKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1[O-] ZINC000016431009 527333346 /nfs/dbraw/zinc/33/33/46/527333346.db2.gz XQKYZPZYORPWMM-ASFRMHBNSA-N -1 0 483.736 6.208 40 30 JKEBRM O=[N+]([O-])c1cc2oc3c(c2c(/C=N/c2nc4ccc(Br)cc4s2)c1[O-])CCCC3 ZINC000016431053 527341113 /nfs/dbraw/zinc/34/11/13/527341113.db2.gz LHHDUKHDJNVNEK-LSFURLLWSA-N -1 0 472.320 6.048 40 30 JKEBRM CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)[O-] ZINC000103649599 534983919 /nfs/dbraw/zinc/98/39/19/534983919.db2.gz ICSUXOJHXOJPOK-UHFFFAOYSA-N -1 0 452.808 10.870 40 30 JKEBRM COc1ccc(CSc2nc(-c3ccccc3)cc(-c3ccc(C#N)cc3)c2C(=O)[O-])cc1 ZINC000001073731 553904316 /nfs/dbraw/zinc/90/43/16/553904316.db2.gz OMADKSXDQHWVDI-UHFFFAOYSA-N -1 0 452.535 6.286 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253590124 574421588 /nfs/dbraw/zinc/42/15/88/574421588.db2.gz QGJZLNKBHJESQX-XWNRTQCYSA-N -1 0 456.711 7.090 40 30 endogenous,in-man JKEBRM COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(OC)c4[O-])ccc3o2)cc1Br ZINC000013475893 555402776 /nfs/dbraw/zinc/40/27/76/555402776.db2.gz NRTTYRPXNGRJRH-BHGWPJFGSA-N -1 0 498.289 5.639 40 30 JKEBRM COc1ccc(-c2csc(-n3[n-]c(C)c(N=Nc4ccccc4C(F)(F)F)c3=O)n2)cc1 ZINC000013576783 555516196 /nfs/dbraw/zinc/51/61/96/555516196.db2.gz SFWSAUCAQQKERB-IMRQLAEWSA-N -1 0 459.453 5.028 40 30 JKEBRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000014089761 555684759 /nfs/dbraw/zinc/68/47/59/555684759.db2.gz YIMHGPSYDOGBPI-IOOVMKOSSA-N -1 0 470.694 6.269 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)nc2c1 ZINC000022741253 555949328 /nfs/dbraw/zinc/94/93/28/555949328.db2.gz VUZGJPSSSKNHBQ-ZKJHFGPLSA-N -1 0 483.793 7.880 40 30 JKEBRM [O-]c1c(Br)cc(Br)cc1C=NNc1cc(C(F)(F)F)ccc1Cl ZINC000012570290 556073130 /nfs/dbraw/zinc/07/31/30/556073130.db2.gz FLASUHQVXNFUJE-AERZKKPOSA-N -1 0 472.486 6.035 40 30 JKEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc2ccccc21 ZINC000012584800 556082183 /nfs/dbraw/zinc/08/21/83/556082183.db2.gz GTWYEGFCIXJYHD-PCLIKHOPSA-N -1 0 476.514 5.003 40 30 JKEBRM CCc1ccc2oc(-c3cc(/N=C/c4c(O)ccc5cc([N+](=O)[O-])ccc54)ccc3[O-])nc2c1 ZINC000016162188 556127773 /nfs/dbraw/zinc/12/77/73/556127773.db2.gz TZPHYERLOMTMIC-MZJWZYIUSA-N -1 0 453.454 6.280 40 30 JKEBRM O=C([O-])[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1cccs1 ZINC000016970537 556192186 /nfs/dbraw/zinc/19/21/86/556192186.db2.gz FLQGTOKNZSCXLT-DYMLFOFBSA-N -1 0 457.620 6.346 40 30 JKEBRM Cc1c(C#N)c(/N=C\c2cc(Br)cc(Br)c2[O-])sc1-c1ccccc1 ZINC000017025250 556204632 /nfs/dbraw/zinc/20/46/32/556204632.db2.gz LGCDGDVJKXVFHT-RMORIDSASA-N -1 0 476.193 6.576 40 30 JKEBRM CC(=O)[N-]S(=O)(=O)c1ccc(N=Nc2c(C)nn(C(=O)c3cccnc3)c2-c2ccccc2)cc1 ZINC000017131089 556221293 /nfs/dbraw/zinc/22/12/93/556221293.db2.gz FBHQMCIKASPAEX-CYYJNZCTSA-N -1 0 488.529 5.023 40 30 JKEBRM O=S(=O)(N=C(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccccc1)c1ccc(Cl)cc1 ZINC000026787053 556263789 /nfs/dbraw/zinc/26/37/89/556263789.db2.gz VTKMVXIMDONYBZ-UHFFFAOYSA-N -1 0 455.750 5.600 40 30 JKEBRM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000027061675 556273256 /nfs/dbraw/zinc/27/32/56/556273256.db2.gz TYVIDFLHLGAGLP-OAQYLSRUSA-N -1 0 485.945 5.210 40 30 JKEBRM Cc1cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000032112092 556421020 /nfs/dbraw/zinc/42/10/20/556421020.db2.gz VYNXULFZLGVVLD-UVHMKAGCSA-N -1 0 457.873 6.974 40 30 JKEBRM Cc1cc(/N=C/c2cc(Cl)cc(Br)c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000032114447 556421116 /nfs/dbraw/zinc/42/11/16/556421116.db2.gz PZPYURQZBRKSDX-RPPGKUMJSA-N -1 0 483.749 6.866 40 30 JKEBRM CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000245380070 560037245 /nfs/dbraw/zinc/03/72/45/560037245.db2.gz QGWDYPREORDRIT-OXYUVGQYSA-N -1 0 468.678 6.621 40 30 biogenic,in-vitro JKEBRM C/C(=C/CC[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)/C(=N/O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(=O)[O-] ZINC000253504621 560037791 /nfs/dbraw/zinc/03/77/91/560037791.db2.gz HQRDPIWOOJDSNU-XLHGQTNXSA-N -1 0 469.710 7.869 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@H]12 ZINC000253534708 560039910 /nfs/dbraw/zinc/03/99/10/560039910.db2.gz DULLEXJVWYWBKQ-BHTRBLTCSA-N -1 0 498.748 7.660 40 30 biogenic,in-vitro JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000059109544 569602404 /nfs/dbraw/zinc/60/24/04/569602404.db2.gz CUWPIFQRBOJKPL-DEDYPNTBSA-N -1 0 476.602 5.541 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000059566954 569607041 /nfs/dbraw/zinc/60/70/41/569607041.db2.gz VAMOGWOIYSRNNX-ODLFYWEKSA-N -1 0 486.380 5.991 40 30 JKEBRM CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000059599925 569607193 /nfs/dbraw/zinc/60/71/93/569607193.db2.gz SEUVZSMBLACBPG-WSCLTDIXSA-N -1 0 469.522 5.069 40 30 JKEBRM CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(C(=O)[O-])c3)cc2)cc1 ZINC000059663691 569607361 /nfs/dbraw/zinc/60/73/61/569607361.db2.gz FEGFLZDLMSTKDC-UHFFFAOYSA-N -1 0 490.552 6.563 40 30 JKEBRM CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-] ZINC000064858825 569639043 /nfs/dbraw/zinc/63/90/43/569639043.db2.gz QIEYQUYASMRRHE-KTKRTIGZSA-N -1 0 473.764 7.369 40 30 in-vitro JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656420 569705928 /nfs/dbraw/zinc/70/59/28/569705928.db2.gz TYEYSQHBMLURIA-PGBYLALNSA-N -1 0 463.471 5.177 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656565 569705960 /nfs/dbraw/zinc/70/59/60/569705960.db2.gz JBZZHTGIOQVIBK-BYVRFLJOSA-N -1 0 487.364 6.576 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656670 569705969 /nfs/dbraw/zinc/70/59/69/569705969.db2.gz ACDDLSFSQQSECH-BVGVAWRYSA-N -1 0 458.539 5.588 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656708 569705973 /nfs/dbraw/zinc/70/59/73/569705973.db2.gz BWTLWHGYPUGNMV-BVGVAWRYSA-N -1 0 458.539 5.588 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035669302 569706086 /nfs/dbraw/zinc/70/60/86/569706086.db2.gz UOKJWTOVVHVSMD-FXDVSAFYSA-N -1 0 487.364 6.576 40 30 JKEBRM C=CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000096803918 569743180 /nfs/dbraw/zinc/74/31/80/569743180.db2.gz ABKPXTOOPWTCOB-RTJRSLRCSA-N -1 0 493.588 6.330 40 30 JKEBRM C[C@H](Sc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1)C(=O)Nc1nccs1 ZINC000100097233 569752887 /nfs/dbraw/zinc/75/28/87/569752887.db2.gz CTPINQOJQAHCFM-ZOCVZFIWSA-N -1 0 485.572 5.237 40 30 JKEBRM CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N/c1ccccc1 ZINC000100233601 569756093 /nfs/dbraw/zinc/75/60/93/569756093.db2.gz ZGBRUIKJFPOEGR-DRMKFXMXSA-N -1 0 466.946 6.312 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)cc1 ZINC000100443892 569761214 /nfs/dbraw/zinc/76/12/14/569761214.db2.gz YHQDHJHCVVNYNV-QNQJOHRQSA-N -1 0 494.572 6.318 40 30 JKEBRM C=CCO[C@@H]1Oc2ccc(Cl)cc2C(=O)C1=CNc1ccc2nc(SCC(=O)[O-])sc2c1 ZINC000100448964 569761364 /nfs/dbraw/zinc/76/13/64/569761364.db2.gz GXRHGBJPPDCIGN-PLTPHKKDSA-N -1 0 488.974 5.226 40 30 JKEBRM O=C(CSc1nc2ccc(N=Cc3cc(Cl)cc(Cl)c3[O-])cc2s1)c1ccc(F)cc1 ZINC000100457537 569761506 /nfs/dbraw/zinc/76/15/06/569761506.db2.gz MSGAUVSSXJJQBZ-NSKAYECMSA-N -1 0 491.396 7.173 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1)c1cccc(Cl)c1 ZINC000100457266 569761521 /nfs/dbraw/zinc/76/15/21/569761521.db2.gz QVPFRARKRNVXTC-BHGWPJFGSA-N -1 0 464.146 6.464 40 30 JKEBRM CCc1ccc2oc(-c3cc(/N=C/c4cc5c(cc4Br)OCO5)ccc3[O-])nc2c1 ZINC000100502830 569762920 /nfs/dbraw/zinc/76/29/20/569762920.db2.gz CVHXQKROWBSKRV-OPEKNORGSA-N -1 0 465.303 6.005 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OC ZINC000100856857 569772479 /nfs/dbraw/zinc/77/24/79/569772479.db2.gz JFKQCXPDIBBVOE-SWEXZPIWSA-N -1 0 465.637 5.499 40 30 JKEBRM CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@@]1(C)C(=O)[O-] ZINC000100870615 569773010 /nfs/dbraw/zinc/77/30/10/569773010.db2.gz CDDDKEJJDCTFII-SXRSNHDLSA-N -1 0 457.368 5.665 40 30 JKEBRM COc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1O ZINC000100927290 569776163 /nfs/dbraw/zinc/77/61/63/569776163.db2.gz RXOKBEYCNVUYEI-FOKLQQMPSA-N -1 0 455.333 5.896 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100939663 569776791 /nfs/dbraw/zinc/77/67/91/569776791.db2.gz RESUHOIRMDHSDZ-MDUOJIKQSA-N -1 0 473.337 6.185 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(-c3nc4cc([C@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000100953477 569777732 /nfs/dbraw/zinc/77/77/32/569777732.db2.gz SBYMDMJEDONQOI-YKVGDQEKSA-N -1 0 459.502 6.771 40 30 JKEBRM CCCCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000100959464 569777833 /nfs/dbraw/zinc/77/78/33/569777833.db2.gz FYOLRUAUKPMVSM-UHFFFAOYSA-N -1 0 492.125 8.014 40 30 JKEBRM CCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1OCCCCCCCCCCCC ZINC000101004852 569778869 /nfs/dbraw/zinc/77/88/69/569778869.db2.gz YRQIEFZAPDXNGR-UHFFFAOYSA-N -1 0 490.769 9.984 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OCC ZINC000101014683 569779205 /nfs/dbraw/zinc/77/92/05/569779205.db2.gz IHPKIIKNDZUZED-WLVMFVESSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C2=O)cc1 ZINC000101014815 569779209 /nfs/dbraw/zinc/77/92/09/569779209.db2.gz RBKIAXKCRAQBPK-PVKQIQIRSA-N -1 0 463.665 6.126 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OCC ZINC000101014691 569779231 /nfs/dbraw/zinc/77/92/31/569779231.db2.gz FQYCPXRJPWZITP-WKSXIXGESA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OCC ZINC000101014676 569779236 /nfs/dbraw/zinc/77/92/36/569779236.db2.gz QNBZKONPRSWIEQ-HEHNFIMWSA-N -1 0 479.664 5.891 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])[C@@H](C)CC)C2=O)cc1OC ZINC000101014572 569779241 /nfs/dbraw/zinc/77/92/41/569779241.db2.gz YIQKWHZBHCVCQF-CQTITNEZSA-N -1 0 493.691 6.135 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCC ZINC000101014669 569779252 /nfs/dbraw/zinc/77/92/52/569779252.db2.gz HUDGXPMAEPJBIB-XMHGGMMESA-N -1 0 451.610 5.110 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OC ZINC000101014923 569779312 /nfs/dbraw/zinc/77/93/12/569779312.db2.gz OLYLREVYMHJZEN-QFYPPQICSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OC ZINC000101014892 569779317 /nfs/dbraw/zinc/77/93/17/569779317.db2.gz UUCBKCLWGAMVOL-GFXBCDTMSA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])[C@H](C)CC)C2=O)cc1 ZINC000101014827 569779325 /nfs/dbraw/zinc/77/93/25/569779325.db2.gz TVGBEGBNYIJFAJ-WMCXUSOLSA-N -1 0 463.665 6.126 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCC ZINC000101015131 569779346 /nfs/dbraw/zinc/77/93/46/569779346.db2.gz XAHZYDFZWGZSFQ-RZKQZQCBSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000101014881 569779362 /nfs/dbraw/zinc/77/93/62/569779362.db2.gz PYSAHORURMIPDL-DQPIFXJKSA-N -1 0 451.610 5.109 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OCC ZINC000101015127 569779373 /nfs/dbraw/zinc/77/93/73/569779373.db2.gz XAHZYDFZWGZSFQ-ZGPWBKFBSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OCC ZINC000101015170 569779416 /nfs/dbraw/zinc/77/94/16/569779416.db2.gz CCYYHYINUNJGDC-UQQRSYNHSA-N -1 0 493.691 6.278 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000101409403 569797024 /nfs/dbraw/zinc/79/70/24/569797024.db2.gz XBQIUYGPPYLNIS-BDOZFWBASA-N -1 0 472.566 5.305 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000101480638 569799165 /nfs/dbraw/zinc/79/91/65/569799165.db2.gz QUIBBVXXNZGAQO-GZFRWTSMSA-N -1 0 458.539 5.263 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1)c1cccc(Cl)c1 ZINC000038179852 569800216 /nfs/dbraw/zinc/80/02/16/569800216.db2.gz NFIZKMLUKUTMBX-FOKLQQMPSA-N -1 0 474.698 5.719 40 30 JKEBRM Cc1cc(Br)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1O ZINC000038182148 569800418 /nfs/dbraw/zinc/80/04/18/569800418.db2.gz UKGYFLYUTGACLY-NGYBGAFCSA-N -1 0 463.951 5.444 40 30 JKEBRM CCOc1cc(Br)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1O ZINC000038182142 569800546 /nfs/dbraw/zinc/80/05/46/569800546.db2.gz XQPQCUUGAVILLJ-FBCYGCLPSA-N -1 0 493.977 5.535 40 30 JKEBRM [O-]c1c(Br)cc(/N=C/c2cc(Cc3ccccc3)ccc2O)cc1Br ZINC000038182153 569800509 /nfs/dbraw/zinc/80/05/09/569800509.db2.gz QWIJFJXVIFIYON-FSJBWODESA-N -1 0 461.153 5.964 40 30 JKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1 ZINC000101604829 569801681 /nfs/dbraw/zinc/80/16/81/569801681.db2.gz ZPHAICVFCDDZKO-XKJRVUDJSA-N -1 0 465.302 7.031 40 30 JKEBRM CSc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000101643763 569802389 /nfs/dbraw/zinc/80/23/89/569802389.db2.gz HWWNMQXZLOJPPW-INCSMEFSSA-N -1 0 460.580 5.911 40 30 JKEBRM Cc1ccc([C@H]2[C@@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000102863164 569825283 /nfs/dbraw/zinc/82/52/83/569825283.db2.gz TWFMEZWEOBBCSZ-CCDWMCETSA-N -1 0 483.593 5.167 40 30 JKEBRM Oc1ccc(Cl)cc1CN=Nc1nnc(N=NCc2cc(Cl)ccc2O)c2ccccc21 ZINC000104079288 569840552 /nfs/dbraw/zinc/84/05/52/569840552.db2.gz LYNRRHLPROYOSF-UIXGLJBASA-N -1 0 467.316 5.240 40 30 JKEBRM O=S(=O)([N-]c1nccs1)c1ccc(/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1 ZINC000104127178 569841698 /nfs/dbraw/zinc/84/16/98/569841698.db2.gz DSDRMJOMAMMMJE-YUMHPJSZSA-N -1 0 472.595 5.698 40 30 JKEBRM CCCCCCCCCCCCC/C=C\C[C@@H](CC(=O)[O-])C(=O)Nc1cccc2cnccc21 ZINC000104139778 569841765 /nfs/dbraw/zinc/84/17/65/569841765.db2.gz RSXOEXIRPIZBHO-XYSUMVETSA-N -1 0 466.666 7.912 40 30 JKEBRM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)c2c(c1)C(C(F)(F)F)(C(F)(F)F)OC(C)(C)N2 ZINC000104230021 569843589 /nfs/dbraw/zinc/84/35/89/569843589.db2.gz HQBAGNRRRIAUKO-UHFFFAOYSA-N -1 0 479.261 5.805 40 30 JKEBRM CC(C)CCCC[C@H]1CCC[C@H]2CC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)[O-])C[C@H]12 ZINC000104251156 569844221 /nfs/dbraw/zinc/84/42/21/569844221.db2.gz VEQKPFLHRUZVGD-MJXQTDEGSA-N -1 0 488.585 6.405 40 30 JKEBRM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000104376646 569845472 /nfs/dbraw/zinc/84/54/72/569845472.db2.gz HPJKIMJPIAHOHA-XAYXJRQQSA-N -1 0 492.730 7.360 40 30 JKEBRM Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000108128738 569858780 /nfs/dbraw/zinc/85/87/80/569858780.db2.gz GWSDCQXPECPXBF-CFRMEGHHSA-N -1 0 452.605 5.053 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000108225504 569859078 /nfs/dbraw/zinc/85/90/78/569859078.db2.gz MCSRHVIUTHCGEC-RCCKNPSSSA-N -1 0 484.980 5.754 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000110724211 569860895 /nfs/dbraw/zinc/86/08/95/569860895.db2.gz VCAZASNRVJMKSK-XDRPALAXSA-N -1 0 488.565 5.596 40 30 JKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000118932123 569863983 /nfs/dbraw/zinc/86/39/83/569863983.db2.gz COCUESNLFPKATM-AETZYWAUSA-N -1 0 454.611 5.883 40 30 JKEBRM COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000197560613 569873700 /nfs/dbraw/zinc/87/37/00/569873700.db2.gz KZIDDLCOCYCXRG-NRFANRHFSA-N -1 0 475.884 5.040 40 30 JKEBRM CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)C(=O)N1CC ZINC000214383184 569876628 /nfs/dbraw/zinc/87/66/28/569876628.db2.gz RMQRCHSYJSNTNW-XXZJRBTDSA-N -1 0 488.993 5.328 40 30 JKEBRM C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000408604732 569970494 /nfs/dbraw/zinc/97/04/94/569970494.db2.gz HYZIZMTWLOFPFP-UHFFFAOYSA-N -1 0 470.978 5.575 40 30 JKEBRM C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000408612263 569973060 /nfs/dbraw/zinc/97/30/60/569973060.db2.gz USFUMNNZRCSFBI-UHFFFAOYSA-N -1 0 456.951 5.266 40 30 JKEBRM C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000408617233 569976085 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O=C([O-])c1cccc(COc2ccc(CN=Nc3ccc(C(F)(F)F)cn3)cc2Br)c1 ZINC000409107406 570130706 /nfs/dbraw/zinc/13/07/06/570130706.db2.gz RQBJJETWRDHNJF-YPXUMCKCSA-N -1 0 494.267 5.586 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(Nc2ccccc2)cc1 ZINC000409108570 570131274 /nfs/dbraw/zinc/13/12/74/570131274.db2.gz VGLCETNNFDRGRV-WSDLNYQXSA-N -1 0 493.142 6.254 40 30 JKEBRM O=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(I)c2[O-])ccc1Cl ZINC000409108913 570131380 /nfs/dbraw/zinc/13/13/80/570131380.db2.gz YVCJJHQBQZNRTQ-UBKPWBPPSA-N -1 0 481.471 5.072 40 30 JKEBRM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409108963 570131405 /nfs/dbraw/zinc/13/14/05/570131405.db2.gz ZWZXZQCCWIRAOY-KKMKTNMSSA-N -1 0 489.406 5.345 40 30 JKEBRM Cc1cccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[N-]C2=S)c1C ZINC000409142607 570145210 /nfs/dbraw/zinc/14/52/10/570145210.db2.gz LYVVPDUQEJPSDS-ZVHZXABRSA-N -1 0 490.588 5.009 40 30 JKEBRM C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)[C@H](C)C(=O)[O-] ZINC000257496383 570153982 /nfs/dbraw/zinc/15/39/82/570153982.db2.gz NRYFNXVGUMXREY-STXOITMVSA-N -1 0 486.737 6.761 40 30 JKEBRM CCc1ccc(/N=C2/S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C(=O)N2C)cc1 ZINC000409168137 570154020 /nfs/dbraw/zinc/15/40/20/570154020.db2.gz KNTXJTYSFMULBK-GAGNVJRZSA-N -1 0 466.946 6.094 40 30 JKEBRM [S-]c1ccccc1/N=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000409183993 570160274 /nfs/dbraw/zinc/16/02/74/570160274.db2.gz HNPIOQZCOARRAA-FSJBWODESA-N -1 0 477.221 6.830 40 30 JKEBRM COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187443 570160866 /nfs/dbraw/zinc/16/08/66/570160866.db2.gz QKNVRKFUFLIAHN-HMAPJEAMSA-N -1 0 474.538 5.172 40 30 JKEBRM COc1cccc(/C=N\c2cccc(I)c2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187792 570160954 /nfs/dbraw/zinc/16/09/54/570160954.db2.gz UJIDXVHOWLLRJX-CFRMEGHHSA-N -1 0 487.293 5.328 40 30 JKEBRM COC(=O)c1cc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)ccc1Cl ZINC000409188441 570161074 /nfs/dbraw/zinc/16/10/74/570161074.db2.gz ZEQSDZBRTBJIHY-LGJNPRDNSA-N -1 0 453.878 5.163 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc([O-])c(I)c3)sc2C1 ZINC000409200603 570165084 /nfs/dbraw/zinc/16/50/84/570165084.db2.gz ITUAYWLNZJPDFK-HKNSOBRKSA-N -1 0 464.372 5.832 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cccc2ccccc21 ZINC000409201454 570165498 /nfs/dbraw/zinc/16/54/98/570165498.db2.gz NBULYWDMZVFGLB-UHFFFAOYSA-N -1 0 457.570 5.610 40 30 JKEBRM Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3c4ccccc4cc4ccccc43)c(C#N)c2=O)c1 ZINC000409207598 570167794 /nfs/dbraw/zinc/16/77/94/570167794.db2.gz YHYRQYCRVZYMBT-YPKPFQOOSA-N -1 0 457.489 5.588 40 30 JKEBRM CC(C)/N=C1\S/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C(=O)N1C(C)C ZINC000409207889 570167919 /nfs/dbraw/zinc/16/79/19/570167919.db2.gz CCHKDWXHSHQDJK-BTFZAQEFSA-N -1 0 461.587 5.477 40 30 JKEBRM COCCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)SC1=Nc1ccccc1 ZINC000409209206 570168638 /nfs/dbraw/zinc/16/86/38/570168638.db2.gz GVFYSMSTFKAQMZ-HRCCQFLKSA-N -1 0 489.597 5.433 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccccc3)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409210813 570169720 /nfs/dbraw/zinc/16/97/20/570169720.db2.gz LACZWROKNUUVGE-WHQHWOLESA-N -1 0 493.588 6.601 40 30 JKEBRM O=C([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=N/c2ccccc2)cc1 ZINC000409211483 570170003 /nfs/dbraw/zinc/17/00/03/570170003.db2.gz NVLKJATWIMVLBZ-WYMPLXKRSA-N -1 0 489.163 6.239 40 30 JKEBRM CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)[O-] ZINC000409211576 570170004 /nfs/dbraw/zinc/17/00/04/570170004.db2.gz OKSNDIFOSBYVAS-UHFFFAOYSA-N -1 0 451.563 5.099 40 30 JKEBRM Cc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Br)c1OCC(=O)[O-] ZINC000409211636 570170158 /nfs/dbraw/zinc/17/01/58/570170158.db2.gz MHPGPDOLHUYNLA-IFRROFPPSA-N -1 0 461.537 5.387 40 30 JKEBRM COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)SC1=Nc1ccccc1 ZINC000409212911 570170797 /nfs/dbraw/zinc/17/07/97/570170797.db2.gz SECZHIXIBKCSLE-MLSYBWHESA-N -1 0 475.570 5.043 40 30 JKEBRM CCOc1cc(/C=N/c2ccccc2C)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409213528 570171132 /nfs/dbraw/zinc/17/11/32/570171132.db2.gz UFYADRYQNSFJHE-VULFUBBASA-N -1 0 468.347 6.184 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000409215032 570171973 /nfs/dbraw/zinc/17/19/73/570171973.db2.gz ZJKZKDONCVGFHG-NAKRTNOJSA-N -1 0 468.575 5.062 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N/c1ccc(F)cc1 ZINC000409226981 570176181 /nfs/dbraw/zinc/17/61/81/570176181.db2.gz ODHQOSLVRQBCCO-MUURFWRXSA-N -1 0 470.909 6.061 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)S/C1=N/c1ccc(OC)cc1 ZINC000409228697 570176759 /nfs/dbraw/zinc/17/67/59/570176759.db2.gz CRJFGOAWTFOVJU-GAGNVJRZSA-N -1 0 482.945 5.931 40 30 JKEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cc(C)ccc4C)C3=O)c2C)cc1 ZINC000409239688 570181393 /nfs/dbraw/zinc/18/13/93/570181393.db2.gz ILDHXCLHOYCLFE-LFVJCYFKSA-N -1 0 485.609 5.107 40 30 JKEBRM CCN1C(=O)/C(=C\c2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)S/C1=N/c1ccc(F)cc1 ZINC000409247127 570184704 /nfs/dbraw/zinc/18/47/04/570184704.db2.gz GJOJFZXCYCLJQK-GQINGBAWSA-N -1 0 469.321 5.220 40 30 JKEBRM CCN1C(=O)/C(=C\c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)S/C1=N/c1ccc(F)cc1 ZINC000409248111 570184942 /nfs/dbraw/zinc/18/49/42/570184942.db2.gz GCSHUCANBLNWTL-ZZMJZEAISA-N -1 0 499.567 6.151 40 30 JKEBRM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(Br)c2)S/C1=N/c1ccc(OC)cc1 ZINC000409251163 570185740 /nfs/dbraw/zinc/18/57/40/570185740.db2.gz TUDROXPVBFJFBV-ODJLBJFPSA-N -1 0 467.772 5.441 40 30 JKEBRM O=C([O-])COc1ccccc1/C=C1\S/C(=N\c2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C1=O ZINC000408527683 570186518 /nfs/dbraw/zinc/18/65/18/570186518.db2.gz BIJOFUXLMUZVPJ-BXHPTCRHSA-N -1 0 499.375 6.265 40 30 JKEBRM Cc1ccc(N=Nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000408529360 570187032 /nfs/dbraw/zinc/18/70/32/570187032.db2.gz CSKIKUFQZOLBHT-HUWWCRDESA-N -1 0 459.893 5.665 40 30 JKEBRM O=C1/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000408531110 570187901 /nfs/dbraw/zinc/18/79/01/570187901.db2.gz KTDABCDSUWUEOA-UZGKJVJGSA-N -1 0 486.336 6.416 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408531191 570187980 /nfs/dbraw/zinc/18/79/80/570187980.db2.gz LFANCKDSEYRMJE-GWISFZTMSA-N -1 0 492.984 6.229 40 30 JKEBRM Cc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc2n1[C@@H](C)C(=O)[O-] ZINC000409276685 570189982 /nfs/dbraw/zinc/18/99/82/570189982.db2.gz VASJFTVYDQXPBU-HNNXBMFYSA-N -1 0 495.377 5.073 40 30 JKEBRM O=C([O-])c1ccc(-n2cccc2C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1 ZINC000409277036 570190035 /nfs/dbraw/zinc/19/00/35/570190035.db2.gz APZHWOLDVTZIDX-UHFFFAOYSA-N -1 0 474.476 5.181 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408537944 570190903 /nfs/dbraw/zinc/19/09/03/570190903.db2.gz IJUNRUOHPBXHKY-QNGOZBTKSA-N -1 0 499.951 5.654 40 30 JKEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)cc(Br)c1[O-] ZINC000409280093 570190972 /nfs/dbraw/zinc/19/09/72/570190972.db2.gz IMCQYOIUDCCCKD-UHFFFAOYSA-N -1 0 494.732 5.813 40 30 JKEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc1)C(=O)[O-] ZINC000409280410 570190984 /nfs/dbraw/zinc/19/09/84/570190984.db2.gz KCEJBYAMFPVFBA-OAHLLOKOSA-N -1 0 487.899 5.197 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408538315 570191018 /nfs/dbraw/zinc/19/10/18/570191018.db2.gz KXFOJXMSLRVHNA-PGMHBOJBSA-N -1 0 499.951 5.654 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408540179 570191376 /nfs/dbraw/zinc/19/13/76/570191376.db2.gz ODXXHIYYVWGYCO-RCCKNPSSSA-N -1 0 489.399 6.399 40 30 JKEBRM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409282016 570191438 /nfs/dbraw/zinc/19/14/38/570191438.db2.gz NVDOFLQCNKGJDP-UHFFFAOYSA-N -1 0 495.278 5.613 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000408540918 570191477 /nfs/dbraw/zinc/19/14/77/570191477.db2.gz WYDCTFFXUOTCOJ-FXBPSFAMSA-N -1 0 466.603 5.266 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(Br)c(Cl)c3)c3ccccc32)o1 ZINC000408543388 570192084 /nfs/dbraw/zinc/19/20/84/570192084.db2.gz QTXITFJQHJZGGD-YSURURNPSA-N -1 0 457.711 6.147 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3cccc(I)c3)c3ccccc32)o1 ZINC000408543364 570192097 /nfs/dbraw/zinc/19/20/97/570192097.db2.gz QOZCKSZLZMHMQG-KSEXSDGBSA-N -1 0 470.266 5.336 40 30 JKEBRM Cc1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)S2)c1 ZINC000408544808 570192507 /nfs/dbraw/zinc/19/25/07/570192507.db2.gz XQIRAAAALCKEMZ-UUYOSTAYSA-N -1 0 457.511 5.181 40 30 JKEBRM CN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)SC1=Nc1ccccc1 ZINC000408545070 570192687 /nfs/dbraw/zinc/19/26/87/570192687.db2.gz YXNSQWQTHPUGJI-YRXXGERJSA-N -1 0 457.511 5.215 40 30 JKEBRM COc1cc(/C=N/c2cccc(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408545257 570192844 /nfs/dbraw/zinc/19/28/44/570192844.db2.gz XAQGEYBLXBDBFN-RDRPBHBLSA-N -1 0 472.541 5.349 40 30 JKEBRM O=C([O-])c1cc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)o2)ccc1Cl ZINC000409289011 570193316 /nfs/dbraw/zinc/19/33/16/570193316.db2.gz KIMQEKFULDZERZ-UHFFFAOYSA-N -1 0 475.932 5.938 40 30 JKEBRM C[C@@H](Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c1)C(=O)[O-] ZINC000409289620 570193434 /nfs/dbraw/zinc/19/34/34/570193434.db2.gz NZBYFZFOXCFNJT-OAHLLOKOSA-N -1 0 487.899 5.197 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([N+](=O)[O-])ccc2[O-])cc1C(C)C ZINC000409290380 570193750 /nfs/dbraw/zinc/19/37/50/570193750.db2.gz SJINFUJPRHMVCG-UHFFFAOYSA-N -1 0 486.528 5.390 40 30 JKEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409290266 570193755 /nfs/dbraw/zinc/19/37/55/570193755.db2.gz KRNIQIFQLUFEPA-UHFFFAOYSA-N -1 0 480.318 5.123 40 30 JKEBRM O=C([O-])COc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl ZINC000409292011 570194163 /nfs/dbraw/zinc/19/41/63/570194163.db2.gz FCKHVUNOSRKAAX-UHFFFAOYSA-N -1 0 474.344 5.097 40 30 JKEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(O[C@@H](C)C(=O)[O-])c2)cc1C(C)C ZINC000409292570 570194353 /nfs/dbraw/zinc/19/43/53/570194353.db2.gz DZMFJZZBYSOCBV-IBGZPJMESA-N -1 0 499.567 5.238 40 30 JKEBRM Cc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c2ccccc2n1[C@H](C)C(=O)[O-] ZINC000409295142 570195048 /nfs/dbraw/zinc/19/50/48/570195048.db2.gz CWUAQGUFLGMEDF-GOSISDBHSA-N -1 0 490.519 5.601 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCC(=O)[O-])c2)cc1C(C)C ZINC000409299786 570196458 /nfs/dbraw/zinc/19/64/58/570196458.db2.gz RXVVYRADNSWRPM-UHFFFAOYSA-N -1 0 499.567 5.240 40 30 JKEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000409301607 570196910 /nfs/dbraw/zinc/19/69/10/570196910.db2.gz CSFDOPDZCHMFDN-UHFFFAOYSA-N -1 0 480.318 5.123 40 30 JKEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1O[C@@H](C)C(=O)[O-] ZINC000409306165 570198014 /nfs/dbraw/zinc/19/80/14/570198014.db2.gz PDCIDYUVNDAWKW-INIZCTEOSA-N -1 0 497.979 5.230 40 30 JKEBRM O=C([O-])c1cccc(COc2ccccc2C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1 ZINC000409307349 570198326 /nfs/dbraw/zinc/19/83/26/570198326.db2.gz SEFPNSRGGCSURD-UHFFFAOYSA-N -1 0 481.552 5.604 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409315106 570199947 /nfs/dbraw/zinc/19/99/47/570199947.db2.gz HUEWTPVYVWERGF-CQSZACIVSA-N -1 0 494.345 5.513 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000409315877 570200180 /nfs/dbraw/zinc/20/01/80/570200180.db2.gz XFPWGFRIGBEAEE-AWEZNQCLSA-N -1 0 494.345 5.513 40 30 JKEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000409322934 570201443 /nfs/dbraw/zinc/20/14/43/570201443.db2.gz MAAUZWJOSPNVDH-UHFFFAOYSA-N -1 0 494.345 5.342 40 30 JKEBRM Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1C ZINC000003066599 194223643 /nfs/dbraw/zinc/22/36/43/194223643.db2.gz JZIQEJJBZDSYAG-OPEKNORGSA-N -1 0 455.739 6.984 40 30 JKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1cccc(-c2nc3cc(Cl)ccc3o2)c1 ZINC000003050486 194218869 /nfs/dbraw/zinc/21/88/69/194218869.db2.gz GLCOXTDPLXWZMI-YSURURNPSA-N -1 0 462.130 7.020 40 30 JKEBRM COc1cccc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000003169778 194233597 /nfs/dbraw/zinc/23/35/97/194233597.db2.gz OSFOSWJRCXOKDE-FOKLQQMPSA-N -1 0 468.263 5.630 40 30 JKEBRM COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1 ZINC000003184734 194235874 /nfs/dbraw/zinc/23/58/74/194235874.db2.gz SSYLCGPKUCZKGF-BHGWPJFGSA-N -1 0 457.711 6.376 40 30 JKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc4ccccc4cc3O)nc2c1 ZINC000003116434 194227891 /nfs/dbraw/zinc/22/78/91/194227891.db2.gz XVBMIAQUXYZUDE-KKMKTNMSSA-N -1 0 493.744 7.226 40 30 JKEBRM Cc1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c(C)c3)nc2c1 ZINC000003206373 194238989 /nfs/dbraw/zinc/23/89/89/194238989.db2.gz JBZHGBVCBAWVLO-OPEKNORGSA-N -1 0 455.739 6.984 40 30 JKEBRM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(O)ccc3ccccc32)c(C)c1 ZINC000012621618 195057070 /nfs/dbraw/zinc/05/70/70/195057070.db2.gz XETIEANFMQIKSU-CVKSISIWSA-N -1 0 490.541 5.317 40 30 JKEBRM [O-]c1c(Br)cc(C=NNc2c(Cl)cc(Cl)cc2Cl)cc1Br ZINC000012654955 195077702 /nfs/dbraw/zinc/07/77/02/195077702.db2.gz RMZHCZMSGZBOOF-PTXOJBNSSA-N -1 0 473.379 6.323 40 30 JKEBRM COc1ccc(Oc2ccc(/N=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)cc2)cc1 ZINC000059104099 195387679 /nfs/dbraw/zinc/38/76/79/195387679.db2.gz KUNIXEFQKDTDGP-RDRPBHBLSA-N -1 0 453.494 6.515 40 30 JKEBRM C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c2C)cc1 ZINC000059135361 195390097 /nfs/dbraw/zinc/39/00/97/195390097.db2.gz LFLIRPVHIAOWBS-HZHRSRAPSA-N -1 0 459.477 5.305 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1cccc(C)c1 ZINC000059136336 195391838 /nfs/dbraw/zinc/39/18/38/195391838.db2.gz ZYILICLRFFKARW-CJLVFECKSA-N -1 0 486.568 6.113 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C)cc1 ZINC000059136335 195391846 /nfs/dbraw/zinc/39/18/46/195391846.db2.gz IDHANBOXSYLJGQ-CJLVFECKSA-N -1 0 486.568 6.113 40 30 JKEBRM O=C([O-])c1ccc(C/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cc1 ZINC000059248753 195395829 /nfs/dbraw/zinc/39/58/29/195395829.db2.gz KPDXRMNUJODFDL-SSDVNMTOSA-N -1 0 450.741 6.164 40 30 JKEBRM COc1ccc(Oc2ccc(/N=C/c3ccc(OCc4cccc(C(=O)[O-])c4)c(OC)c3)cc2)cc1 ZINC000059250274 195396536 /nfs/dbraw/zinc/39/65/36/195396536.db2.gz FERUWXADKQYVJF-UXHLAJHPSA-N -1 0 483.520 6.524 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3C)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059302445 195397359 /nfs/dbraw/zinc/39/73/59/195397359.db2.gz QTUHAABRHGPFOK-OYKKKHCWSA-N -1 0 488.565 5.481 40 30 JKEBRM N#Cc1ccccc1COc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408634418 195480575 /nfs/dbraw/zinc/48/05/75/195480575.db2.gz QYFUYTZPTCJDRS-XKZIYDEJSA-N -1 0 489.940 6.058 40 30 JKEBRM C=CCn1c(C)c(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])c2ccccc21 ZINC000408634927 195482590 /nfs/dbraw/zinc/48/25/90/195482590.db2.gz YARHVSDHGNJLQX-HMAPJEAMSA-N -1 0 477.542 5.421 40 30 JKEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1Br ZINC000408635164 195483776 /nfs/dbraw/zinc/48/37/76/195483776.db2.gz XMCZVVRNMJYXGS-BOPFTXTBSA-N -1 0 493.766 5.935 40 30 JKEBRM O=C([O-])C(F)(F)[C@@](F)(Cl)C(F)(F)[C@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl ZINC000095670507 129918483 /nfs/dbraw/zinc/91/84/83/129918483.db2.gz YSPJDMQUTGFRFK-LMVFSUKVSA-N -1 0 479.884 5.522 40 30 JKEBRM CCOC(=O)c1c(/N=C\c2cc(Br)cc(Br)c2[O-])sc2c1CCCC2 ZINC000102658660 130233832 /nfs/dbraw/zinc/23/38/32/130233832.db2.gz DJYVACVVCWVZQO-NKVSQWTQSA-N -1 0 487.213 5.785 40 30 JKEBRM Cc1cc(=O)oc2c1ccc([O-])c2C(C)N=Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 ZINC000016266764 518466581 /nfs/dbraw/zinc/46/65/81/518466581.db2.gz ITTGWFYFUABWSH-FDAWAROLSA-N -1 0 462.509 5.767 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)N(CCCCCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1 ZINC000003106477 520255170 /nfs/dbraw/zinc/25/51/70/520255170.db2.gz YBPJDDWJYSCOLB-UHFFFAOYSA-N -1 0 463.618 6.017 40 30 JKEBRM CC1(C)[C@@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-] ZINC000003315216 520626339 /nfs/dbraw/zinc/62/63/39/520626339.db2.gz CDDDKEJJDCTFII-PXMKGOGNSA-N -1 0 457.368 5.665 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000035656271 520632030 /nfs/dbraw/zinc/63/20/30/520632030.db2.gz QMACHUYHJGRQOY-USPLRNBBSA-N -1 0 488.565 5.596 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000015986021 520633089 /nfs/dbraw/zinc/63/30/89/520633089.db2.gz QXGFDTNXNJJRGF-JXKYSLRESA-N -1 0 474.538 5.357 40 30 JKEBRM CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCC[C@@H](O)C2)ccc1C(=O)[O-] ZINC000022061180 520689659 /nfs/dbraw/zinc/68/96/59/520689659.db2.gz OBMAZJVHPAVADF-OFNKIYASSA-N -1 0 468.594 5.031 40 30 world JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1[O-] ZINC000003035840 520788247 /nfs/dbraw/zinc/78/82/47/520788247.db2.gz BTKUCQTUNLZDBU-JFLMPSFJSA-N -1 0 453.454 6.411 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000016610620 520788302 /nfs/dbraw/zinc/78/83/02/520788302.db2.gz SBYMDMJEDONQOI-ZXSUQFSISA-N -1 0 459.502 6.771 40 30 JKEBRM CCOC(=O)c1n[nH]c(N=Cc2cc(Br)cc(Br)c2[O-])c1-c1ccccc1 ZINC000015135236 521596449 /nfs/dbraw/zinc/59/64/49/521596449.db2.gz STPHZVVYQZCJKI-LSHDLFTRSA-N -1 0 493.155 5.235 40 30 JKEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccc1 ZINC000012464225 522011123 /nfs/dbraw/zinc/01/11/23/522011123.db2.gz WUBQVEQMKAFFSK-QRQIAZFYSA-N -1 0 472.614 6.375 40 30 JKEBRM COc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000016195948 522012759 /nfs/dbraw/zinc/01/27/59/522012759.db2.gz XNPVCDAUOATMEA-BRJLIKDPSA-N -1 0 465.849 5.712 40 30 JKEBRM COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(Cl)ccc4o3)c([O-])c2)c1O ZINC000016194957 522027362 /nfs/dbraw/zinc/02/73/62/522027362.db2.gz JKGSTMOBZPWKEQ-YSURURNPSA-N -1 0 473.710 6.081 40 30 JKEBRM COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1Br ZINC000016226583 523466948 /nfs/dbraw/zinc/46/69/48/523466948.db2.gz LILOKIWLXGWJOX-WYMPLXKRSA-N -1 0 475.726 6.066 40 30 JKEBRM COc1ccc(Br)c(/C=N/c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1O ZINC000003032481 523477769 /nfs/dbraw/zinc/47/77/69/523477769.db2.gz KXIFLOZMLQKSDX-FOKLQQMPSA-N -1 0 455.333 5.896 40 30 JKEBRM COc1ccc(Br)c(/C=N/c2ccc([O-])c(-c3nc4cc(C)cc(C)c4o3)c2)c1O ZINC000003032483 523478150 /nfs/dbraw/zinc/47/81/50/523478150.db2.gz KPJUFWNKFCXQFR-OPEKNORGSA-N -1 0 467.319 6.045 40 30 JKEBRM CCc1ccc2oc(-c3cc(/N=C\c4cccc(I)c4)ccc3[O-])nc2c1 ZINC000015134332 524060872 /nfs/dbraw/zinc/06/08/72/524060872.db2.gz JVOYHMGWWCXEBV-CFRMEGHHSA-N -1 0 468.294 6.118 40 30 JKEBRM Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)nc2c1 ZINC000003034502 524086306 /nfs/dbraw/zinc/08/63/06/524086306.db2.gz RPVNZZUNJTZUEU-OPEKNORGSA-N -1 0 455.739 6.984 40 30 JKEBRM Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)c1 ZINC000003337228 524115625 /nfs/dbraw/zinc/11/56/25/524115625.db2.gz LIIBGODHSSVEJU-JVWAILMASA-N -1 0 487.585 6.796 40 30 JKEBRM Cc1cccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1 ZINC000035656686 524450629 /nfs/dbraw/zinc/45/06/29/524450629.db2.gz TXBRUZIUAOGPJD-LXIZZWGISA-N -1 0 458.539 5.506 40 30 JKEBRM Cc1c(/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)c(=O)n(-c2ccccc2)n1C ZINC000016249078 525522703 /nfs/dbraw/zinc/52/27/03/525522703.db2.gz HOUQDUCQHGPKKR-LGJNPRDNSA-N -1 0 480.362 5.328 40 30 JKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016384575 526323582 /nfs/dbraw/zinc/32/35/82/526323582.db2.gz MOXRBAJBGLQNJH-YSURURNPSA-N -1 0 463.681 5.414 40 30 JKEBRM O=C1c2ccccc2S/C1=C/c1cc(Br)cc(I)c1[O-] ZINC000033296104 527136105 /nfs/dbraw/zinc/13/61/05/527136105.db2.gz YKDFDYFYFUHJGJ-AWNIVKPZSA-N -1 0 459.102 5.089 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)c1 ZINC000003162230 527325712 /nfs/dbraw/zinc/32/57/12/527325712.db2.gz CEAPJSLQWFARNY-SXVGPLIPSA-N -1 0 487.150 5.686 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N\c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 ZINC000016386084 527327252 /nfs/dbraw/zinc/32/72/52/527327252.db2.gz HHTYLMFYFARYRW-RMORIDSASA-N -1 0 472.682 6.275 40 30 JKEBRM O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Cl)cc(Br)c2[O-])c1 ZINC000003211767 527499686 /nfs/dbraw/zinc/49/96/86/527499686.db2.gz AJNXEQAEYICXIL-BRJLIKDPSA-N -1 0 454.707 6.332 40 30 JKEBRM O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1cccs1 ZINC000016970532 527646797 /nfs/dbraw/zinc/64/67/97/527646797.db2.gz FLQGTOKNZSCXLT-GQUZIAHASA-N -1 0 457.620 6.346 40 30 JKEBRM Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000000827872 553789296 /nfs/dbraw/zinc/78/92/96/553789296.db2.gz OWUAQKDAFQOUGI-NRFANRHFSA-N -1 0 490.386 5.568 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@@H](C=O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253500956 574421357 /nfs/dbraw/zinc/42/13/57/574421357.db2.gz SLWJVQQNDGLXTK-XFVRPOKMSA-N -1 0 470.694 6.124 40 30 endogenous,in-man JKEBRM COc1ccc(-c2cc(-c3ccccc3)nc(N=NCc3cc(Cl)cc(Cl)c3[O-])n2)cc1OC ZINC000013305382 555374762 /nfs/dbraw/zinc/37/47/62/555374762.db2.gz ASIPLVZRFUVCKL-CCVNUDIWSA-N -1 0 495.366 6.286 40 30 JKEBRM Cc1cc(-c2nc3ccccc3o2)ccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000013550075 555491277 /nfs/dbraw/zinc/49/12/77/555491277.db2.gz NVQGMAPHNYQPTA-FOKLQQMPSA-N -1 0 452.264 5.930 40 30 JKEBRM COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Cl)c1OCC(=O)[O-] ZINC000014408533 555809547 /nfs/dbraw/zinc/80/95/47/555809547.db2.gz SAZSYCDGYFMCLP-FJEPWZHXSA-N -1 0 486.911 6.361 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])cc3)nc2c1 ZINC000022753041 555953053 /nfs/dbraw/zinc/95/30/53/555953053.db2.gz HKCGLSMKVYWNOS-JUCPORTRSA-N -1 0 494.345 7.135 40 30 JKEBRM COc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc1OC ZINC000012579007 556077682 /nfs/dbraw/zinc/07/76/82/556077682.db2.gz GQMXPBXJUDHGGP-MZJWZYIUSA-N -1 0 476.920 5.354 40 30 JKEBRM CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(=O)[O-])cc1)c1nc2ccccc2o1 ZINC000016052166 556126236 /nfs/dbraw/zinc/12/62/36/556126236.db2.gz QPKIEBNVIOELIR-MHZLTWQESA-N -1 0 452.595 6.479 40 30 in-vitro JKEBRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000016138611 556127179 /nfs/dbraw/zinc/12/71/79/556127179.db2.gz QGJZLNKBHJESQX-FUKRSKRZSA-N -1 0 456.711 7.090 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(CN=Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1 ZINC000016525446 556142091 /nfs/dbraw/zinc/14/20/91/556142091.db2.gz BVKUYWYYPFRLGG-KALUYTGESA-N -1 0 472.379 5.354 40 30 JKEBRM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c1 ZINC000016637031 556148758 /nfs/dbraw/zinc/14/87/58/556148758.db2.gz RDBJGBBMFLRPME-CVKSISIWSA-N -1 0 451.910 6.034 40 30 JKEBRM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000016637005 556148771 /nfs/dbraw/zinc/14/87/71/556148771.db2.gz IGEHQERYHDYCNX-ZVBGSRNCSA-N -1 0 474.580 6.060 40 30 JKEBRM O=C([O-])c1ccc(N=NC(=CCc2ccc3c(c2)OCO3)c2ccc(Cl)c(Cl)c2)cc1 ZINC000019074804 556327566 /nfs/dbraw/zinc/32/75/66/556327566.db2.gz VVJGNVNTCIEDKU-NDBWZOQRSA-N -1 0 455.297 5.950 40 30 JKEBRM O=C(Nc1cccc(/N=C/c2cc(Br)cc(Br)c2[O-])c1)c1ccco1 ZINC000013126019 556341229 /nfs/dbraw/zinc/34/12/29/556341229.db2.gz IFMBFHZZIVZGTG-UFFVCSGVSA-N -1 0 464.113 5.513 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1[O-] ZINC000032114546 556421361 /nfs/dbraw/zinc/42/13/61/556421361.db2.gz SEIQOWQIQPPTSD-VULFUBBASA-N -1 0 459.458 5.757 40 30 JKEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000032114911 556421873 /nfs/dbraw/zinc/42/18/73/556421873.db2.gz FKXWVGRUPXGWKQ-LQKURTRISA-N -1 0 495.963 6.433 40 30 JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@@]12C)C(=O)[O-] ZINC000514287793 560036010 /nfs/dbraw/zinc/03/60/10/560036010.db2.gz ANMSZKXWXLXXHA-FVYBBHDZSA-N -1 0 450.663 7.304 40 30 biogenic,in-vitro JKEBRM CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000245380069 560037002 /nfs/dbraw/zinc/03/70/02/560037002.db2.gz QGWDYPREORDRIT-MPSCTFRHSA-N -1 0 468.678 6.621 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](O)[C@H]5C=O)[C@H]12 ZINC000118916825 560045503 /nfs/dbraw/zinc/04/55/03/560045503.db2.gz SLWJVQQNDGLXTK-VNZHOHDXSA-N -1 0 470.694 6.124 40 30 biogenic,in-man JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2OCc2ccccc2)c1 ZINC000059459255 569604083 /nfs/dbraw/zinc/60/40/83/569604083.db2.gz BFPKONUZAZTZGF-KBKYJPHKSA-N -1 0 495.251 6.411 40 30 JKEBRM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3O)S2)c(C)c1 ZINC000059459405 569604100 /nfs/dbraw/zinc/60/41/00/569604100.db2.gz WHMNGQARGKJBFY-QPEQYQDCSA-N -1 0 498.196 5.131 40 30 JKEBRM O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)ccc1[O-] ZINC000059461273 569604182 /nfs/dbraw/zinc/60/41/82/569604182.db2.gz JXDLAULDJZGFTK-YSURURNPSA-N -1 0 490.393 7.260 40 30 JKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)c1 ZINC000059483344 569605006 /nfs/dbraw/zinc/60/50/06/569605006.db2.gz PNDUYFFKJNXEGQ-OGLMXYFKSA-N -1 0 497.601 7.542 40 30 JKEBRM C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000059596955 569607212 /nfs/dbraw/zinc/60/72/12/569607212.db2.gz ZQAWSUUZYBAOEK-HBIPHATFSA-N -1 0 483.951 7.371 40 30 JKEBRM CC1C(=O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000034690226 569645679 /nfs/dbraw/zinc/64/56/79/569645679.db2.gz KQJSQWZMSAGSHN-NLJFCRBXSA-N -1 0 450.619 6.698 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1Cl ZINC000035076934 569674334 /nfs/dbraw/zinc/67/43/34/569674334.db2.gz YDORIVFHIORFGU-UHFFFAOYSA-N -1 0 476.400 5.764 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000035363823 569682526 /nfs/dbraw/zinc/68/25/26/569682526.db2.gz ACWNTJJUZAIOLW-KYNMECNVSA-N -1 0 498.748 7.660 40 30 biogenic JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000071789646 569698561 /nfs/dbraw/zinc/69/85/61/569698561.db2.gz QGJZLNKBHJESQX-PENOWUMPSA-N -1 0 456.711 7.090 40 30 in-man JKEBRM CCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-] ZINC000073196997 569704264 /nfs/dbraw/zinc/70/42/64/569704264.db2.gz IFYXYKHUSZVGFC-UHFFFAOYSA-N -1 0 456.649 6.759 40 30 JKEBRM CN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656329 569705842 /nfs/dbraw/zinc/70/58/42/569705842.db2.gz CUFXPHSASYMKPF-LEMJEDKYSA-N -1 0 478.957 5.851 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656289 569705871 /nfs/dbraw/zinc/70/58/71/569705871.db2.gz VYKDEFYICHRUAH-PGBYLALNSA-N -1 0 463.471 5.177 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000035656649 569705939 /nfs/dbraw/zinc/70/59/39/569705939.db2.gz SRXLGBVHABILNE-CHNNLWIBSA-N -1 0 474.538 5.206 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000035656575 569705941 /nfs/dbraw/zinc/70/59/41/569705941.db2.gz NALCBWJEEJZIRJ-FAIUUORESA-N -1 0 499.548 5.078 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657172 569705977 /nfs/dbraw/zinc/70/59/77/569705977.db2.gz VMNWVKAJQNAKCT-XDRPALAXSA-N -1 0 472.566 5.896 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656994 569706004 /nfs/dbraw/zinc/70/60/04/569706004.db2.gz ZXNSNSDTCQZRRX-BYVRFLJOSA-N -1 0 487.364 6.576 40 30 JKEBRM CCCCCCCC(C)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1C ZINC000097982291 569748455 /nfs/dbraw/zinc/74/84/55/569748455.db2.gz QBKLMIMVZBEDSQ-LYBHJNIJSA-N -1 0 460.600 6.161 40 30 JKEBRM CC(C)(C)c1csc(-n2[n-]c(-c3ccc([N+](=O)[O-])cc3)c(N=Nc3ccc(Cl)cc3)c2=O)n1 ZINC000100074947 569752529 /nfs/dbraw/zinc/75/25/29/569752529.db2.gz NQXFFVFXZWQWBW-LGUFXXKBSA-N -1 0 482.953 5.221 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(Br)cc1 ZINC000100149686 569753970 /nfs/dbraw/zinc/75/39/70/569753970.db2.gz NUDNZFFQSSMBPD-MOHJPFBDSA-N -1 0 454.353 5.072 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1 ZINC000100149619 569753984 /nfs/dbraw/zinc/75/39/84/569753984.db2.gz DPZAXWPTAOCKOE-HKOYGPOVSA-N -1 0 454.353 5.072 40 30 JKEBRM O=C([O-])c1ccc(CN2C(=O)/C(=C\c3c(F)cccc3Cl)S/C2=N\c2ccccc2)cc1 ZINC000100236413 569756094 /nfs/dbraw/zinc/75/60/94/569756094.db2.gz DGNBMGQDROLKAP-CIFGJUBISA-N -1 0 466.921 5.982 40 30 JKEBRM COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1 ZINC000100292686 569756823 /nfs/dbraw/zinc/75/68/23/569756823.db2.gz SSABLQZHUHXRFC-FOKLQQMPSA-N -1 0 496.526 5.870 40 30 JKEBRM CC(=Nc1ccc(F)c(Cl)c1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000100716172 569767480 /nfs/dbraw/zinc/76/74/80/569767480.db2.gz FZTMBKLMYLASBT-MWYAZZEHSA-N -1 0 454.836 5.727 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OC ZINC000100856860 569772552 /nfs/dbraw/zinc/77/25/52/569772552.db2.gz JFKQCXPDIBBVOE-MNTXUITRSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCCC(=NNS(=O)(=O)c1ccc(C)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100933948 569776451 /nfs/dbraw/zinc/77/64/51/569776451.db2.gz NQKCOWHVGBWNOE-RWEWTDSWSA-N -1 0 468.623 5.238 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100937165 569776645 /nfs/dbraw/zinc/77/66/45/569776645.db2.gz GQVGUAFHVHQSFQ-MDUOJIKQSA-N -1 0 473.337 6.185 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccccc1 ZINC000100938554 569776757 /nfs/dbraw/zinc/77/67/57/569776757.db2.gz XTWDLHZELUQCKE-LXIZZWGISA-N -1 0 474.538 5.206 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000100953483 569777663 /nfs/dbraw/zinc/77/76/63/569777663.db2.gz AWXCUMAFADKZCQ-ZFBNKNOKSA-N -1 0 483.793 7.880 40 30 JKEBRM CCCCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000100959433 569777876 /nfs/dbraw/zinc/77/78/76/569777876.db2.gz HNIXAJBSBGZOPW-IMVLJIQESA-N -1 0 479.086 7.229 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)[O-])C2=O)cc1OC ZINC000101011278 569779107 /nfs/dbraw/zinc/77/91/07/569779107.db2.gz OWRMZTRCCJDWJJ-WDUNQMNWSA-N -1 0 493.691 6.279 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OC ZINC000101014553 569779239 /nfs/dbraw/zinc/77/92/39/569779239.db2.gz OSLGCXUIZPMMPT-ATPAHOSSSA-N -1 0 451.610 5.109 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCCC)C(=O)[O-])C2=O)cc1 ZINC000101014809 569779248 /nfs/dbraw/zinc/77/92/48/569779248.db2.gz WONHOEKFUCEYPC-HKRCYGBASA-N -1 0 463.665 6.271 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1OC ZINC000101014568 569779251 /nfs/dbraw/zinc/77/92/51/569779251.db2.gz WWVGIWSEJLQEDU-WOHXKIKESA-N -1 0 479.664 5.745 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OC ZINC000101014910 569779311 /nfs/dbraw/zinc/77/93/11/569779311.db2.gz JUPXVGRFEZPTBU-METDLLNWSA-N -1 0 465.637 5.497 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OC ZINC000101014916 569779335 /nfs/dbraw/zinc/77/93/35/569779335.db2.gz JUPXVGRFEZPTBU-UMFSFKPQSA-N -1 0 465.637 5.497 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1OC ZINC000101014973 569779342 /nfs/dbraw/zinc/77/93/42/569779342.db2.gz ORKOCJWKQFMWQK-HSAJUBDLSA-N -1 0 493.691 6.133 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OCC ZINC000101015172 569779432 /nfs/dbraw/zinc/77/94/32/569779432.db2.gz CCYYHYINUNJGDC-IGUVXGONSA-N -1 0 493.691 6.278 40 30 JKEBRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@@]34C)[C@H]2[C@H]1C ZINC000101239514 569787937 /nfs/dbraw/zinc/78/79/37/569787937.db2.gz YIMHGPSYDOGBPI-NKARFELWSA-N -1 0 470.694 6.269 40 30 biogenic,in-vitro JKEBRM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])c(Cl)c1 ZINC000038162576 569799722 /nfs/dbraw/zinc/79/97/22/569799722.db2.gz IOCSEDXOARMHSZ-KIBLKLHPSA-N -1 0 490.140 6.013 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1)c1cccc(Cl)c1 ZINC000038179853 569800213 /nfs/dbraw/zinc/80/02/13/569800213.db2.gz ZXCQWOANQFGDJK-FOKLQQMPSA-N -1 0 474.698 5.719 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc2c1 ZINC000038180008 569800239 /nfs/dbraw/zinc/80/02/39/569800239.db2.gz YVIYSQBGLKDVHL-HWDKICEFSA-N -1 0 483.793 7.880 40 30 JKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 ZINC000101853157 569806403 /nfs/dbraw/zinc/80/64/03/569806403.db2.gz SGIJRHLTOSNHRY-LJUMEUDFSA-N -1 0 498.604 6.574 40 30 JKEBRM O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C\c1cccs1 ZINC000104135002 569841760 /nfs/dbraw/zinc/84/17/60/569841760.db2.gz FLQGTOKNZSCXLT-GZSUAHBPSA-N -1 0 457.620 6.346 40 30 JKEBRM CCCCCCCCCCCCC/C=C\C[C@H](CC(=O)[O-])C(=O)Nc1cccc2cnccc21 ZINC000104139787 569841761 /nfs/dbraw/zinc/84/17/61/569841761.db2.gz RSXOEXIRPIZBHO-DJKHGBOQSA-N -1 0 466.666 7.912 40 30 JKEBRM CCCCCCCCCCCCC/C=C/C[C@H](CC(=O)[O-])C(=O)Nc1cccc2cnccc21 ZINC000104139791 569841776 /nfs/dbraw/zinc/84/17/76/569841776.db2.gz RSXOEXIRPIZBHO-DKUDOZJNSA-N -1 0 466.666 7.912 40 30 JKEBRM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000104376641 569845477 /nfs/dbraw/zinc/84/54/77/569845477.db2.gz HPJKIMJPIAHOHA-SLMZUGIISA-N -1 0 492.730 7.360 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000108276506 569859418 /nfs/dbraw/zinc/85/94/18/569859418.db2.gz VXJLEULLZYPYKZ-JAIQZWGSSA-N -1 0 484.917 5.110 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000108980472 569860108 /nfs/dbraw/zinc/86/01/08/569860108.db2.gz NWVSRGQZDZGBPP-NDENLUEZSA-N -1 0 495.601 5.763 40 30 JKEBRM [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5)ccc4O)ccc3o2)cc1Br ZINC000109503596 569860578 /nfs/dbraw/zinc/86/05/78/569860578.db2.gz ABSUICFGAZOFSI-MUFRIFMGSA-N -1 0 499.364 7.010 40 30 JKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000118936146 569864165 /nfs/dbraw/zinc/86/41/65/569864165.db2.gz COCUESNLFPKATM-RHRWVWGLSA-N -1 0 454.611 5.883 40 30 JKEBRM COC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1Cl ZINC000197732405 569873785 /nfs/dbraw/zinc/87/37/85/569873785.db2.gz QZDMBTBDJDSMGD-LGJNPRDNSA-N -1 0 453.878 5.163 40 30 JKEBRM CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OC ZINC000210585540 569875988 /nfs/dbraw/zinc/87/59/88/569875988.db2.gz VJKQHCLHIZGSTQ-MDIFQPDJSA-N -1 0 454.548 5.196 40 30 JKEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)s1 ZINC000223321973 569907483 /nfs/dbraw/zinc/90/74/83/569907483.db2.gz KAFOASPIURFXIT-UHFFFAOYSA-N -1 0 495.051 5.140 40 30 JKEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)s1 ZINC000224355576 569941740 /nfs/dbraw/zinc/94/17/40/569941740.db2.gz MMNADNGZHAAZJQ-UHFFFAOYSA-N -1 0 495.051 5.140 40 30 JKEBRM C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000408629833 569981916 /nfs/dbraw/zinc/98/19/16/569981916.db2.gz ITUJARUZVUADFE-UHFFFAOYSA-N -1 0 470.978 5.575 40 30 JKEBRM 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Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)cc1Cl ZINC000408819760 570051651 /nfs/dbraw/zinc/05/16/51/570051651.db2.gz RSQDARWFTWAVJE-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM O=C([O-])c1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(Cl)cc4)c4ccccc34)S2)cc1 ZINC000408820552 570051896 /nfs/dbraw/zinc/05/18/96/570051896.db2.gz WXZVTAKKWXGBCS-QRVIBDJDSA-N -1 0 487.968 5.933 40 30 JKEBRM C=CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1 ZINC000408824423 570052307 /nfs/dbraw/zinc/05/23/07/570052307.db2.gz QERHMBCFUMQMMI-LFVJCYFKSA-N -1 0 488.927 5.150 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408847402 570054781 /nfs/dbraw/zinc/05/47/81/570054781.db2.gz VBGFQKCWRUYDLJ-NHDPSOOVSA-N -1 0 465.962 5.646 40 30 JKEBRM COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)[O-])c(Cl)c4)c3C)S2)cc1 ZINC000408847188 570054818 /nfs/dbraw/zinc/05/48/18/570054818.db2.gz MEOVLGDDMASPAX-NHDPSOOVSA-N -1 0 481.961 5.346 40 30 JKEBRM COc1cc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)cc([N+](=O)[O-])c1[O-] ZINC000408850600 570055399 /nfs/dbraw/zinc/05/53/99/570055399.db2.gz PBYPUPKMILIGAC-CFRMEGHHSA-N -1 0 451.504 5.252 40 30 JKEBRM O=C(NCc1ccco1)c1c2c(sc1/N=C\c1cc(Br)cc(Cl)c1[O-])CCCC2 ZINC000408852178 570055691 /nfs/dbraw/zinc/05/56/91/570055691.db2.gz JBSSACQFCAFRLO-MRUKODCESA-N -1 0 493.810 6.022 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N\c2cccc(I)c2)cc1 ZINC000408856608 570056716 /nfs/dbraw/zinc/05/67/16/570056716.db2.gz KWBCOOGHGGBGHC-QRVIBDJDSA-N -1 0 457.267 5.319 40 30 JKEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S1 ZINC000408858749 570056898 /nfs/dbraw/zinc/05/68/98/570056898.db2.gz PDKZRGCVWUHVSB-ODLFYWEKSA-N -1 0 454.891 5.198 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408859399 570057046 /nfs/dbraw/zinc/05/70/46/570057046.db2.gz WWGVEAAVMHLZAH-NHDPSOOVSA-N -1 0 465.962 5.646 40 30 JKEBRM 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WOJLVUZJQAQOFT-DHRITJCHSA-N -1 0 454.320 5.794 40 30 JKEBRM COc1cccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187632 570161003 /nfs/dbraw/zinc/16/10/03/570161003.db2.gz SRFJHYCLYPVUFX-BKUYFWCQSA-N -1 0 478.501 5.003 40 30 JKEBRM C=CCc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl ZINC000409189528 570161458 /nfs/dbraw/zinc/16/14/58/570161458.db2.gz HLNHMQOKAHKWGX-FYJGNVAPSA-N -1 0 485.993 5.691 40 30 JKEBRM Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3c4ccccc4cc4ccccc43)c(C#N)c2=O)cc1C ZINC000409196140 570163582 /nfs/dbraw/zinc/16/35/82/570163582.db2.gz NMTFNKRUHZWUEX-YPKPFQOOSA-N -1 0 471.516 5.896 40 30 JKEBRM COc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2c3ccccc3cc3ccccc32)c(C#N)c1=O ZINC000409197972 570164159 /nfs/dbraw/zinc/16/41/59/570164159.db2.gz SWBCQQUDCBCYSF-PFONDFGASA-N -1 0 473.488 5.288 40 30 JKEBRM COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409202873 570166146 /nfs/dbraw/zinc/16/61/46/570166146.db2.gz SVEQFPFOAZJOQQ-LGJNPRDNSA-N -1 0 468.347 6.102 40 30 JKEBRM COc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409205003 570166938 /nfs/dbraw/zinc/16/69/38/570166938.db2.gz MZMPDUGPZDCDMJ-RPPGKUMJSA-N -1 0 488.765 6.447 40 30 JKEBRM COc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409207973 570167910 /nfs/dbraw/zinc/16/79/10/570167910.db2.gz DMQGWWPYHQFQIK-RPPGKUMJSA-N -1 0 488.765 6.447 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409208783 570168493 /nfs/dbraw/zinc/16/84/93/570168493.db2.gz DIJIGOAXCQSYCO-NDENLUEZSA-N -1 0 496.386 5.446 40 30 JKEBRM CCOc1ccc(C(=O)[O-])cc1C1C2=C(CC(C)(C)CC2=O)N(C)C2=C1C(=O)CC(C)(C)C2 ZINC000409211462 570170022 /nfs/dbraw/zinc/17/00/22/570170022.db2.gz NIXDBIRHFPEHAJ-UHFFFAOYSA-N -1 0 451.563 5.099 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409214274 570171550 /nfs/dbraw/zinc/17/15/50/570171550.db2.gz XEMYGYVNMUXKAZ-ODLFYWEKSA-N -1 0 486.380 5.991 40 30 JKEBRM CCOc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OCC(=O)[O-] ZINC000409214369 570171650 /nfs/dbraw/zinc/17/16/50/570171650.db2.gz XQDSLMIIGAQXFX-AFUMVMLFSA-N -1 0 470.319 5.854 40 30 JKEBRM COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Br)c1OCC(=O)[O-] ZINC000409214668 570171711 /nfs/dbraw/zinc/17/17/11/570171711.db2.gz ZLCIYBXHFKVMES-ZMOGYAJESA-N -1 0 456.292 5.464 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1c(Cl)cccc1Cl ZINC000409215054 570172017 /nfs/dbraw/zinc/17/20/17/570172017.db2.gz ZJJCBNKTVZGGDK-UHFFFAOYSA-N -1 0 476.400 5.764 40 30 JKEBRM Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)[O-])cc1Cl ZINC000409217276 570173132 /nfs/dbraw/zinc/17/31/32/570173132.db2.gz OOBBSUQQWWXXGF-IFRROFPPSA-N -1 0 461.537 5.387 40 30 JKEBRM Cc1c(Cl)cccc1/N=C/c1cc(Br)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409217969 570173362 /nfs/dbraw/zinc/17/33/62/570173362.db2.gz RUWGPJRVWJOUPY-BRJLIKDPSA-N -1 0 458.739 6.439 40 30 JKEBRM CCOc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)cc1 ZINC000409218459 570173585 /nfs/dbraw/zinc/17/35/85/570173585.db2.gz VIVKRXAFKBUGHG-AFUMVMLFSA-N -1 0 454.320 5.876 40 30 JKEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000409228729 570176868 /nfs/dbraw/zinc/17/68/68/570176868.db2.gz DHWVLUIVEJMFLP-WQRHYEAKSA-N -1 0 458.326 5.374 40 30 JKEBRM N#Cc1ccccc1Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000409231434 570177941 /nfs/dbraw/zinc/17/79/41/570177941.db2.gz JBOYUBIYIQJQKU-FYJGNVAPSA-N -1 0 496.979 5.046 40 30 JKEBRM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409231784 570178075 /nfs/dbraw/zinc/17/80/75/570178075.db2.gz KQTNTSAHBRHLAU-RQZCQDPDSA-N -1 0 481.357 5.056 40 30 JKEBRM COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409237667 570180469 /nfs/dbraw/zinc/18/04/69/570180469.db2.gz KTHBSVAWTZLXJT-MULJJZGSSA-N -1 0 474.538 5.356 40 30 JKEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(Cl)c4C)C3=O)c2C)cc1 ZINC000409238915 570180984 /nfs/dbraw/zinc/18/09/84/570180984.db2.gz OJDYACFUOVFGAD-PXLXIMEGSA-N -1 0 489.959 5.287 40 30 JKEBRM COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409242062 570182332 /nfs/dbraw/zinc/18/23/32/570182332.db2.gz QBCGBEOTOPSFFF-GXSRTBBTSA-N -1 0 488.565 5.351 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)S1 ZINC000409243246 570182889 /nfs/dbraw/zinc/18/28/89/570182889.db2.gz RBTGVDGLHULXLP-RGVLZGJSSA-N -1 0 452.919 5.807 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)S/C1=N/c1ccc(F)cc1 ZINC000409244346 570183513 /nfs/dbraw/zinc/18/35/13/570183513.db2.gz BHZHXIZSVNRPHW-GAGNVJRZSA-N -1 0 450.491 5.716 40 30 JKEBRM COc1cccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409245288 570183833 /nfs/dbraw/zinc/18/38/33/570183833.db2.gz QLEXMWFASXQRGT-MULJJZGSSA-N -1 0 486.634 5.485 40 30 JKEBRM COc1cccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1O[C@@H](C)C(=O)[O-] ZINC000409246383 570184289 /nfs/dbraw/zinc/18/42/89/570184289.db2.gz HMUJUCDQKIZJLE-BGHCKBSUSA-N -1 0 452.488 5.357 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)S/C1=N/c1ccc(F)cc1 ZINC000409251169 570185760 /nfs/dbraw/zinc/18/57/60/570185760.db2.gz ZYSFIQSWIIEGHH-GAGNVJRZSA-N -1 0 450.491 5.716 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(Cl)cc2/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 ZINC000408527587 570186575 /nfs/dbraw/zinc/18/65/75/570186575.db2.gz AYRPPSDPXWNTNX-MTJSOVHGSA-N -1 0 499.375 6.162 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)cc1 ZINC000408529566 570187186 /nfs/dbraw/zinc/18/71/86/570187186.db2.gz ISGQTVPEAFLTCG-BKUYFWCQSA-N -1 0 464.930 5.509 40 30 JKEBRM Cc1ccc(N=Nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)cc2)cc1 ZINC000408530000 570187563 /nfs/dbraw/zinc/18/75/63/570187563.db2.gz DOCGKXHHYKLKAP-LUWLLRMFSA-N -1 0 493.445 6.031 40 30 JKEBRM O=C([O-])c1ccc(COc2c(Cl)cc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2Cl)cc1 ZINC000408530857 570187807 /nfs/dbraw/zinc/18/78/07/570187807.db2.gz NQIIUDDLVWGCLK-NDENLUEZSA-N -1 0 499.375 6.162 40 30 JKEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408531896 570188199 /nfs/dbraw/zinc/18/81/99/570188199.db2.gz HLDTZEYYZFPLSD-KYPMJVNZSA-N -1 0 490.317 5.466 40 30 JKEBRM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408531902 570188215 /nfs/dbraw/zinc/18/82/15/570188215.db2.gz HLDTZEYYZFPLSD-YOROTWAESA-N -1 0 490.317 5.466 40 30 JKEBRM Cc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c2ccccc2n1[C@H](C)C(=O)[O-] ZINC000409276686 570189993 /nfs/dbraw/zinc/18/99/93/570189993.db2.gz VASJFTVYDQXPBU-OAHLLOKOSA-N -1 0 495.377 5.073 40 30 JKEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Br)c1 ZINC000409278220 570190244 /nfs/dbraw/zinc/19/02/44/570190244.db2.gz DXPUWNMSKIJAIK-UHFFFAOYSA-N -1 0 499.590 5.286 40 30 JKEBRM Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000409278944 570190525 /nfs/dbraw/zinc/19/05/25/570190525.db2.gz FQAFTYBJKYQNAV-UHFFFAOYSA-N -1 0 482.584 5.741 40 30 JKEBRM O=C([O-])COc1ccc2ccccc2c1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1 ZINC000409280341 570190948 /nfs/dbraw/zinc/19/09/48/570190948.db2.gz KZTPGVDUWRQMNV-UHFFFAOYSA-N -1 0 489.487 5.309 40 30 JKEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)cc1)C(=O)[O-] ZINC000409280406 570190985 /nfs/dbraw/zinc/19/09/85/570190985.db2.gz KCEJBYAMFPVFBA-HNNXBMFYSA-N -1 0 487.899 5.197 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)o1 ZINC000409280920 570191140 /nfs/dbraw/zinc/19/11/40/570191140.db2.gz CEUOSBASHHJRAB-UHFFFAOYSA-N -1 0 494.345 5.431 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000408539910 570191357 /nfs/dbraw/zinc/19/13/57/570191357.db2.gz ZXICNUQVYUGWCK-QNGOZBTKSA-N -1 0 495.532 5.009 40 30 JKEBRM COc1ccccc1Oc1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1 ZINC000408542024 570191758 /nfs/dbraw/zinc/19/17/58/570191758.db2.gz JDGANTIZUKCOQL-MUFRIFMGSA-N -1 0 466.493 6.532 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)c3ccccc32)o1 ZINC000408542322 570191863 /nfs/dbraw/zinc/19/18/63/570191863.db2.gz KPYDZZKYQGQYHX-FBHDLOMBSA-N -1 0 477.929 5.526 40 30 JKEBRM COc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408543180 570191976 /nfs/dbraw/zinc/19/19/76/570191976.db2.gz MZXKAPAVSKJGBE-UXHLAJHPSA-N -1 0 486.568 5.658 40 30 JKEBRM C[C@H](Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2cc(Cl)ccc2o1)C(=O)[O-] ZINC000409285001 570192272 /nfs/dbraw/zinc/19/22/72/570192272.db2.gz VEMCVLCTWMGMSP-HNNXBMFYSA-N -1 0 487.899 5.197 40 30 JKEBRM C[C@@H](Oc1ccccc1C=Nn1c(=O)c2ccccc2nc1-c1cc2cc(Cl)ccc2o1)C(=O)[O-] ZINC000409285006 570192280 /nfs/dbraw/zinc/19/22/80/570192280.db2.gz VEMCVLCTWMGMSP-OAHLLOKOSA-N -1 0 487.899 5.197 40 30 JKEBRM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409285264 570192287 /nfs/dbraw/zinc/19/22/87/570192287.db2.gz WBKKRGKLIKWSAD-UHFFFAOYSA-N -1 0 495.278 5.613 40 30 JKEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409284983 570192308 /nfs/dbraw/zinc/19/23/08/570192308.db2.gz VDNRBBVTONUESW-UHFFFAOYSA-N -1 0 478.257 5.977 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3-c3cc4ccccc4o3)o2)cc1 ZINC000409286431 570192632 /nfs/dbraw/zinc/19/26/32/570192632.db2.gz YPWXWMJOIGYDEE-UHFFFAOYSA-N -1 0 475.460 5.650 40 30 JKEBRM COc1cc(/C=N/c2cccc(C(=O)[O-])c2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408544906 570192706 /nfs/dbraw/zinc/19/27/06/570192706.db2.gz YMOZTCDEKPMYTL-UXHLAJHPSA-N -1 0 486.568 5.658 40 30 JKEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2O[C@H](C)C(=O)[O-])cc1C(C)C ZINC000409287122 570192859 /nfs/dbraw/zinc/19/28/59/570192859.db2.gz SJNXAAYAKCDALT-LJQANCHMSA-N -1 0 499.567 5.238 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(OCC(=O)[O-])cc2)cc1C(C)C ZINC000409287203 570192877 /nfs/dbraw/zinc/19/28/77/570192877.db2.gz STFVEIMXDWCPDT-UHFFFAOYSA-N -1 0 499.567 5.240 40 30 JKEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000409288749 570193375 /nfs/dbraw/zinc/19/33/75/570193375.db2.gz BULFNGFILBGDKF-UHFFFAOYSA-N -1 0 488.809 5.232 40 30 JKEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409292230 570194207 /nfs/dbraw/zinc/19/42/07/570194207.db2.gz FTGLLRZFIVYGPQ-UHFFFAOYSA-N -1 0 494.345 5.297 40 30 JKEBRM C[C@H](C(=O)[O-])n1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c2ccccc21 ZINC000409294717 570194925 /nfs/dbraw/zinc/19/49/25/570194925.db2.gz BNVOAKUNNLUBCD-QGZVFWFLSA-N -1 0 476.492 5.292 40 30 JKEBRM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409308103 570198504 /nfs/dbraw/zinc/19/85/04/570198504.db2.gz WFWWWHGJXKMQAP-UHFFFAOYSA-N -1 0 484.726 6.358 40 30 JKEBRM O=C([O-])Cn1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c2ccccc21 ZINC000409308240 570198543 /nfs/dbraw/zinc/19/85/43/570198543.db2.gz XTWDYPQSTDJBAV-UHFFFAOYSA-N -1 0 490.441 5.004 40 30 JKEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409322028 570201319 /nfs/dbraw/zinc/20/13/19/570201319.db2.gz KIGVMIHCJTWTSO-UHFFFAOYSA-N -1 0 494.345 5.342 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000409324650 570201832 /nfs/dbraw/zinc/20/18/32/570201832.db2.gz VJONGXOZXXVSAN-HNNXBMFYSA-N -1 0 493.361 5.044 40 30 JKEBRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000013334850 290672338 /nfs/dbraw/zinc/67/23/38/290672338.db2.gz LADJWZMBZBVBSB-YEXRKOARSA-N -1 0 484.721 6.537 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]12 ZINC000253534709 291531668 /nfs/dbraw/zinc/53/16/68/291531668.db2.gz DULLEXJVWYWBKQ-BRSKACALSA-N -1 0 498.748 7.660 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@H]5CC[C@]43C)[C@@H]12 ZINC000253534710 291531851 /nfs/dbraw/zinc/53/18/51/291531851.db2.gz DULLEXJVWYWBKQ-NKDKLJNCSA-N -1 0 498.748 7.660 40 30 biogenic,in-vitro JKEBRM O=[N+]([O-])c1cc(C=Nc2ccc3[nH]c(-c4ccc(Cl)cc4Cl)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003146200 194231937 /nfs/dbraw/zinc/23/19/37/194231937.db2.gz HCIMDRKKXGPCBZ-NUGSKGIGSA-N -1 0 472.244 5.809 40 30 JKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccccc3Br)nc2c1 ZINC000003191658 194236982 /nfs/dbraw/zinc/23/69/82/194236982.db2.gz OCFRGKPQGQFLQG-YSURURNPSA-N -1 0 462.130 7.020 40 30 JKEBRM Cc1ccc2oc(-c3ccc(C)c(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc2c1 ZINC000003191036 194236988 /nfs/dbraw/zinc/23/69/88/194236988.db2.gz XNICRPSFRZUCIP-OPEKNORGSA-N -1 0 455.739 6.984 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000004470661 194390616 /nfs/dbraw/zinc/39/06/16/194390616.db2.gz HTEXPSIJBUCMGW-XKZIYDEJSA-N -1 0 494.956 5.517 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1OC ZINC000059104847 195388191 /nfs/dbraw/zinc/38/81/91/195388191.db2.gz MMRNCLUQDHSFPY-CVKSISIWSA-N -1 0 496.607 6.398 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000059105942 195389012 /nfs/dbraw/zinc/38/90/12/195389012.db2.gz SALHMRMALITXEU-OEAKJJBVSA-N -1 0 492.528 5.393 40 30 JKEBRM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000059135029 195389517 /nfs/dbraw/zinc/38/95/17/195389517.db2.gz KYLSNBXFXMTRFD-LPYMAVHISA-N -1 0 485.471 5.182 40 30 JKEBRM Cc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000059135419 195390028 /nfs/dbraw/zinc/39/00/28/195390028.db2.gz IMNKIPZSCXAWHN-ZVHZXABRSA-N -1 0 478.483 5.516 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1F ZINC000059135518 195390238 /nfs/dbraw/zinc/39/02/38/195390238.db2.gz DTHBUDNCLJQPNM-PXLXIMEGSA-N -1 0 474.463 5.779 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000059135521 195390280 /nfs/dbraw/zinc/39/02/80/195390280.db2.gz RZXVJGCKQVGSJW-HZHRSRAPSA-N -1 0 474.463 5.779 40 30 JKEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1)C(=O)[O-] ZINC000059248854 195395778 /nfs/dbraw/zinc/39/57/78/195395778.db2.gz YKHVWPWIEQTGEJ-DHYUORNGSA-N -1 0 456.608 5.476 40 30 JKEBRM Cc1c(/N=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)cccc1C(=O)[O-] ZINC000059248416 195395878 /nfs/dbraw/zinc/39/58/78/195395878.db2.gz VTPURRAJYGRRHC-LSHDLFTRSA-N -1 0 450.741 6.604 40 30 JKEBRM COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059248901 195396115 /nfs/dbraw/zinc/39/61/15/195396115.db2.gz AZDCNMTWBKDIPN-RDRPBHBLSA-N -1 0 452.510 6.467 40 30 JKEBRM O=C([O-])COc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1Cl ZINC000059302707 195397222 /nfs/dbraw/zinc/39/72/22/195397222.db2.gz UZCAYQKPLPZMIF-UUASQNMZSA-N -1 0 457.722 5.002 40 30 JKEBRM C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000059596958 195410782 /nfs/dbraw/zinc/41/07/82/195410782.db2.gz ZQAWSUUZYBAOEK-WQIZZMQYSA-N -1 0 483.951 7.371 40 30 JKEBRM CCCCCCCCOC(=O)C(=Cc1ccc(C(=O)[O-])cc1)C(=O)OCCCCCCCC ZINC000059663812 195411287 /nfs/dbraw/zinc/41/12/87/195411287.db2.gz ZSOSSDVQDAJDON-UHFFFAOYSA-N -1 0 460.611 6.576 40 30 JKEBRM C#CCOc1ccc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408634843 195482204 /nfs/dbraw/zinc/48/22/04/195482204.db2.gz VMXJFDBMVDKJBY-BOPFTXTBSA-N -1 0 491.750 5.382 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S/C1=N/c1ccc(F)cc1 ZINC000409230904 195505816 /nfs/dbraw/zinc/50/58/16/195505816.db2.gz HHCHORJBSXLTRI-XNMVVWAFSA-N -1 0 476.529 5.727 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000043867153 518647138 /nfs/dbraw/zinc/64/71/38/518647138.db2.gz QGJZLNKBHJESQX-NESAPUDCSA-N -1 0 456.711 7.090 40 30 in-man JKEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000009323182 519012995 /nfs/dbraw/zinc/01/29/95/519012995.db2.gz KUODCGBGKOTHDX-YSMPRRRNSA-N -1 0 482.580 5.386 40 30 JKEBRM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000016139102 519640848 /nfs/dbraw/zinc/64/08/48/519640848.db2.gz YPQMTXUMDRWRBA-DHRITJCHSA-N -1 0 482.949 5.128 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c(Cl)c1 ZINC000016577895 520254452 /nfs/dbraw/zinc/25/44/52/520254452.db2.gz GBLLBCAKSMDVCC-UHFFFAOYSA-N -1 0 471.981 5.206 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2cc(Cl)ccc2C(=O)[O-])o1 ZINC000016577967 520270161 /nfs/dbraw/zinc/27/01/61/520270161.db2.gz RTPJPCFKVPDLOE-MUUNZHRXSA-N -1 0 497.978 7.761 40 30 JKEBRM CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@@]3(C)CC[C@H]12 ZINC000003947482 520636848 /nfs/dbraw/zinc/63/68/48/520636848.db2.gz MPDGHEJMBKOTSU-HFNNVYONSA-N -1 0 470.694 6.413 40 30 in-vitro JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1[O-] ZINC000003035800 520786648 /nfs/dbraw/zinc/78/66/48/520786648.db2.gz ZNFPDOOMYRIPEQ-OPEKNORGSA-N -1 0 472.284 6.565 40 30 JKEBRM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(OCc3ccccc3Cl)c(OC)c2)cc1 ZINC000003337140 520813579 /nfs/dbraw/zinc/81/35/79/520813579.db2.gz RLXYPIFRYAESPU-JFLMPSFJSA-N -1 0 495.004 6.130 40 30 JKEBRM COC(=O)c1cc(C(=O)OC)cc(-c2ccc(/C=N/c3ccc([O-])c(-c4nc5ccccc5o4)c3)o2)c1 ZINC000016189936 521817175 /nfs/dbraw/zinc/81/71/75/521817175.db2.gz GKTJMLGDHDTOEK-WKULSOCRSA-N -1 0 496.475 5.784 40 30 JKEBRM COc1cc(/C=N/c2ccc(Br)c(C)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000009262178 521997845 /nfs/dbraw/zinc/99/78/45/521997845.db2.gz HASIRIHHILWOIZ-DHRITJCHSA-N -1 0 454.320 5.794 40 30 JKEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1[O-] ZINC000016194967 522974102 /nfs/dbraw/zinc/97/41/02/522974102.db2.gz CAYQTVLADKAHPL-OAHLVZFQSA-N -1 0 479.317 5.563 40 30 JKEBRM COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1 ZINC000012465270 523460660 /nfs/dbraw/zinc/46/06/60/523460660.db2.gz VOWSVAKPALKBJF-QRQIAZFYSA-N -1 0 472.614 6.375 40 30 JKEBRM Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])ccc3o2)c1 ZINC000003033641 524354092 /nfs/dbraw/zinc/35/40/92/524354092.db2.gz TWDGHMMJDAXTIB-BHGWPJFGSA-N -1 0 466.291 6.239 40 30 JKEBRM COc1ccc(O)c(C=Nc2ccc(OC(=O)C=C([O-])c3ccc(Br)cc3)cc2)c1 ZINC000015162787 524724059 /nfs/dbraw/zinc/72/40/59/524724059.db2.gz FYLPHZMETMWGMZ-AFUMVMLFSA-N -1 0 468.303 5.092 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1 ZINC000022565278 525969966 /nfs/dbraw/zinc/96/99/66/525969966.db2.gz QQYUOJSWORJMPO-GZFRWTSMSA-N -1 0 458.539 5.263 40 30 JKEBRM Cc1cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000016267623 526095906 /nfs/dbraw/zinc/09/59/06/526095906.db2.gz CODCGVWMZTWJQQ-FOKLQQMPSA-N -1 0 452.264 5.930 40 30 JKEBRM Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])ccc1-c1cc2ccccc2oc1=O ZINC000016283215 526097579 /nfs/dbraw/zinc/09/75/79/526097579.db2.gz BFFMEXRSYTVWFK-BRJLIKDPSA-N -1 0 479.286 5.895 40 30 JKEBRM Cc1cc(/N=C/c2cc(Cl)cc(Br)c2[O-])ccc1-c1cc2ccccc2oc1=O ZINC000016283213 526098648 /nfs/dbraw/zinc/09/86/48/526098648.db2.gz SVDFDWAQNQWWLX-RPPGKUMJSA-N -1 0 468.734 6.641 40 30 JKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc(Cl)c(-c2nc3ccccc3s2)c1 ZINC000016545482 526324692 /nfs/dbraw/zinc/32/46/92/526324692.db2.gz HZRLNIMFUVHZDY-YSURURNPSA-N -1 0 478.198 7.489 40 30 JKEBRM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Br)c([O-])c([N+](=O)[O-])c1 ZINC000033864514 527043149 /nfs/dbraw/zinc/04/31/49/527043149.db2.gz KSUTUKXGSBAPFZ-SDQBBNPISA-N -1 0 489.134 5.261 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1)c1cccc(Cl)c1 ZINC000016398811 527153546 /nfs/dbraw/zinc/15/35/46/527153546.db2.gz QYHKZLJHACMVCG-BHGWPJFGSA-N -1 0 464.146 6.464 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2N2CCCCC2)c1 ZINC000003162226 527326006 /nfs/dbraw/zinc/32/60/06/527326006.db2.gz JENQKYIBQZUPGT-BHGWPJFGSA-N -1 0 472.261 5.823 40 30 JKEBRM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1[O-] ZINC000016384149 527384744 /nfs/dbraw/zinc/38/47/44/527384744.db2.gz HLAUJIGSAOGVQP-LGJNPRDNSA-N -1 0 488.297 6.775 40 30 JKEBRM O=C([O-])Cn1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 ZINC000022027677 527641408 /nfs/dbraw/zinc/64/14/08/527641408.db2.gz QIEDPFOXYMLHQS-WTTGCPTKSA-N -1 0 453.523 5.535 40 30 JKEBRM Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000000873435 553811046 /nfs/dbraw/zinc/81/10/46/553811046.db2.gz VPBRYSQDPZUWIM-UHFFFAOYSA-N -1 0 479.561 6.025 40 30 JKEBRM C=C(CC(=O)Nc1ccccc1CC(c1c[nH]c2ccccc21)c1c[nH]c2ccccc21)C(=O)[O-] ZINC000001670627 553982166 /nfs/dbraw/zinc/98/21/66/553982166.db2.gz BXSFLRNPAFZVJD-UHFFFAOYSA-N -1 0 463.537 5.993 40 30 JKEBRM Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1C ZINC000002155228 554072057 /nfs/dbraw/zinc/07/20/57/554072057.db2.gz FIZUOFSUMOKTTJ-UCQKPKSFSA-N -1 0 458.539 5.472 40 30 JKEBRM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000005923558 554496100 /nfs/dbraw/zinc/49/61/00/554496100.db2.gz MEZBAAHWLURJKJ-JOCHJYFZSA-N -1 0 468.336 6.175 40 30 JKEBRM Cc1c(Cl)cccc1/N=C1/NC(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)S1 ZINC000008780993 554677777 /nfs/dbraw/zinc/67/77/77/554677777.db2.gz YMUXCBGFFPYADZ-XKZIYDEJSA-N -1 0 478.957 5.817 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/C(=O)c2cc3cc(Br)ccc3o2)o1 ZINC000009324508 555097039 /nfs/dbraw/zinc/09/70/39/555097039.db2.gz HUHKQGMWTNJXQV-BHGWPJFGSA-N -1 0 452.260 5.721 40 30 JKEBRM COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N=NCc3cc([N+](=O)[O-])ccc3[O-])n2)cc1 ZINC000013304471 555374369 /nfs/dbraw/zinc/37/43/69/555374369.db2.gz PTHNFODJDNTYMS-CVKSISIWSA-N -1 0 455.474 5.187 40 30 JKEBRM O=C([O-])c1nc(Cl)c(Cl)c(N=NCc2ccc(OC(F)F)cc2OC(F)F)c1Cl ZINC000013343887 555376722 /nfs/dbraw/zinc/37/67/22/555376722.db2.gz GEDDOLAQZQXCDK-QFSHWATDSA-N -1 0 476.597 5.389 40 30 JKEBRM COc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4cc(C)ccc4o3)c2)c1O ZINC000013476652 555402887 /nfs/dbraw/zinc/40/28/87/555402887.db2.gz WJXRKAYNOVLDGQ-BHGWPJFGSA-N -1 0 453.292 5.736 40 30 JKEBRM Cc1cc(N=NCc2ccccc2F)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548677 555490446 /nfs/dbraw/zinc/49/04/46/555490446.db2.gz FRXGDZRFXOCLMD-LSFURLLWSA-N -1 0 480.135 5.268 40 30 JKEBRM N#Cc1c2c(sc1/N=C/c1cc(Br)cc(Cl)c1[O-])CN(Cc1ccccc1)CC2 ZINC000013602529 555530395 /nfs/dbraw/zinc/53/03/95/555530395.db2.gz OIGFFOYZOJXOEF-KBKYJPHKSA-N -1 0 486.822 6.050 40 30 JKEBRM N#Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000014408516 555809502 /nfs/dbraw/zinc/80/95/02/555809502.db2.gz UESFWUTYHMOFIH-VTNSRFBWSA-N -1 0 492.918 7.847 40 30 JKEBRM COc1ccc(-c2oc(/N=C/c3cc(OC)cc([N+](=O)[O-])c3[O-])c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000014408597 555809582 /nfs/dbraw/zinc/80/95/82/555809582.db2.gz BEUJSHAQPJVXPV-WKULSOCRSA-N -1 0 499.479 5.875 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000014980302 555841752 /nfs/dbraw/zinc/84/17/52/555841752.db2.gz HXWLKAXCQLXHML-WGOZWDAUSA-N -1 0 472.710 6.062 40 30 biogenic,in-vivo JKEBRM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])cc3)nc2c1 ZINC000022753031 555953096 /nfs/dbraw/zinc/95/30/96/555953096.db2.gz UGQBVFTWCJMZTH-JUCPORTRSA-N -1 0 494.345 7.135 40 30 JKEBRM COc1ccc(-c2nn(-c3ccccc3)cc2C=NNc2cc(C(=O)[O-])ccc2Cl)cc1OC ZINC000012578596 556077673 /nfs/dbraw/zinc/07/76/73/556077673.db2.gz PYNCSPULLRICOU-MZJWZYIUSA-N -1 0 476.920 5.354 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000016610607 556146337 /nfs/dbraw/zinc/14/63/37/556146337.db2.gz AWXCUMAFADKZCQ-ZKJHFGPLSA-N -1 0 483.793 7.880 40 30 JKEBRM O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C/c1cc(Cl)ccc1O)c1ccccc1 ZINC000018057564 556281091 /nfs/dbraw/zinc/28/10/91/556281091.db2.gz AVWLMTSMRYWYTD-FOKLQQMPSA-N -1 0 455.750 5.904 40 30 JKEBRM C=C(CC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000028654636 556339050 /nfs/dbraw/zinc/33/90/50/556339050.db2.gz ONFPYGOMAADWAT-OXUZYLMNSA-N -1 0 468.722 7.566 40 30 biogenic,in-vitro JKEBRM Cc1cc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000032114509 556421029 /nfs/dbraw/zinc/42/10/29/556421029.db2.gz BOCIXMGGJGUMCH-BRJLIKDPSA-N -1 0 494.301 6.120 40 30 JKEBRM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000032114865 556421560 /nfs/dbraw/zinc/42/15/60/556421560.db2.gz UIAQODPLPFOANE-WGOQTCKBSA-N -1 0 451.910 5.132 40 30 JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000514287794 560035992 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40 30 JKEBRM CCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)[O-])cc1)C(=O)OCCCCCCCCC ZINC000059663815 569607284 /nfs/dbraw/zinc/60/72/84/569607284.db2.gz SKHFZQDFFIENGG-UHFFFAOYSA-N -1 0 488.665 7.356 40 30 JKEBRM CC1C(=O)C(=O)C=C2C1=CC=C1[C@]2(C)CC[C@]2(C)[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000034690227 569645763 /nfs/dbraw/zinc/64/57/63/569645763.db2.gz KQJSQWZMSAGSHN-UUVNQFQBSA-N -1 0 450.619 6.698 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C)cc3)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656312 569705881 /nfs/dbraw/zinc/70/58/81/569705881.db2.gz ZUDYXMTXTAOGQS-VEDQWSTJSA-N -1 0 472.566 5.896 40 30 JKEBRM CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657102 569705942 /nfs/dbraw/zinc/70/59/42/569705942.db2.gz ATNNKPIJOHEZIR-CIKNCDAESA-N -1 0 481.577 6.012 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656466 569705950 /nfs/dbraw/zinc/70/59/50/569705950.db2.gz JGJIMQGNRCMOBX-KIZKDISCSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656621 569705971 /nfs/dbraw/zinc/70/59/71/569705971.db2.gz LNYFQOHNFIKCJR-GZFRWTSMSA-N -1 0 458.539 5.588 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656430 569705982 /nfs/dbraw/zinc/70/59/82/569705982.db2.gz ROJZWBZLCLAIPP-BYVRFLJOSA-N -1 0 487.364 6.576 40 30 JKEBRM CCc1nnc(S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])o1 ZINC000098086823 569750531 /nfs/dbraw/zinc/75/05/31/569750531.db2.gz UHLPDYNGLQAPGT-ZDLGFXPLSA-N -1 0 486.347 5.063 40 30 JKEBRM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Cl)cc(Br)c3[O-])S2)cc1 ZINC000100194744 569755074 /nfs/dbraw/zinc/75/50/74/569755074.db2.gz NWBTXPGVGFJPNJ-OVCLIPMQSA-N -1 0 453.745 5.098 40 30 JKEBRM COCCN1C(=O)/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)S/C1=N\c1ccccc1 ZINC000100275278 569756620 /nfs/dbraw/zinc/75/66/20/569756620.db2.gz CLLUUYGGRXPHKX-BDOZFWBASA-N -1 0 488.565 5.214 40 30 JKEBRM CCc1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000100297869 569756904 /nfs/dbraw/zinc/75/69/04/569756904.db2.gz YJACNDZRPMWCJR-NEWZVLFWSA-N -1 0 464.587 5.649 40 30 JKEBRM COc1ccc(C([O-])=C(N=Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000100338243 569757698 /nfs/dbraw/zinc/75/76/98/569757698.db2.gz MZEJAAMTXWFYAK-DAFNUICNSA-N -1 0 463.342 5.084 40 30 JKEBRM O=C1C=CC(=[NH+][N-]c2ccc(Cl)cc2)C=C1C=Nc1ccc(O)c(-c2nc3ccccc3s2)c1 ZINC000100531411 569763880 /nfs/dbraw/zinc/76/38/80/569763880.db2.gz FSTMOOWCIFYMBQ-DWSIBXMYSA-N -1 0 484.968 8.194 40 30 JKEBRM N#CC(C#N)[C@@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1)c1ccccc1 ZINC000100553798 569764440 /nfs/dbraw/zinc/76/44/40/569764440.db2.gz FHEWTIOODJHPOY-DEOSSOPVSA-N -1 0 473.561 6.164 40 30 JKEBRM CN1C(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927344 569776146 /nfs/dbraw/zinc/77/61/46/569776146.db2.gz XOJQUTFUHWPHNM-ZKEFIBFISA-N -1 0 467.550 5.622 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100939429 569776780 /nfs/dbraw/zinc/77/67/80/569776780.db2.gz YPCPRNYTDSQFBI-LEGQPGDASA-N -1 0 473.337 6.185 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100938824 569776825 /nfs/dbraw/zinc/77/68/25/569776825.db2.gz ANYLJBYAPGGVPU-ZQQCWGMFSA-N -1 0 462.502 5.337 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000100953480 569777728 /nfs/dbraw/zinc/77/77/28/569777728.db2.gz AWXCUMAFADKZCQ-RKFIUVANSA-N -1 0 483.793 7.880 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OCC ZINC000101014712 569779215 /nfs/dbraw/zinc/77/92/15/569779215.db2.gz QQAGGTAUBHSBKF-CIPTZOQDSA-N -1 0 493.691 6.135 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])[C@H](C)CC)C2=O)cc1OC ZINC000101014576 569779263 /nfs/dbraw/zinc/77/92/63/569779263.db2.gz YIQKWHZBHCVCQF-DUVBMXHBSA-N -1 0 493.691 6.135 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OCC ZINC000101015164 569779309 /nfs/dbraw/zinc/77/93/09/569779309.db2.gz FCRSZSWBAMRKOA-NCHNDMATSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OC ZINC000101014895 569779310 /nfs/dbraw/zinc/77/93/10/569779310.db2.gz UUCBKCLWGAMVOL-QFGIDJEJSA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1OC ZINC000101014948 569779320 /nfs/dbraw/zinc/77/93/20/569779320.db2.gz FGTYSBPZOWEEFI-SZZFLCPMSA-N -1 0 493.691 6.278 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000101014884 569779328 /nfs/dbraw/zinc/77/93/28/569779328.db2.gz PYSAHORURMIPDL-SJPXOZHESA-N -1 0 451.610 5.109 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1OC ZINC000101014945 569779330 /nfs/dbraw/zinc/77/93/30/569779330.db2.gz FGTYSBPZOWEEFI-IGUVXGONSA-N -1 0 493.691 6.278 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OC ZINC000101014964 569779333 /nfs/dbraw/zinc/77/93/33/569779333.db2.gz ORKOCJWKQFMWQK-HCQPBSQESA-N -1 0 493.691 6.133 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OC ZINC000101014934 569779360 /nfs/dbraw/zinc/77/93/60/569779360.db2.gz OLYLREVYMHJZEN-LKNIZVOHSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000101014889 569779369 /nfs/dbraw/zinc/77/93/69/569779369.db2.gz QLBDZPYKCRLWMD-WLVMFVESSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OCC ZINC000101015168 569779448 /nfs/dbraw/zinc/77/94/48/569779448.db2.gz CCYYHYINUNJGDC-XVLPRMFPSA-N -1 0 493.691 6.278 40 30 JKEBRM C[C@H]1CCc2c(C#N)c(/N=C\c3cc(Br)cc(Br)c3[O-])sc2C1 ZINC000101206657 569787060 /nfs/dbraw/zinc/78/70/60/569787060.db2.gz BVDSWUURBXTKSL-SDMDJCRESA-N -1 0 454.187 5.726 40 30 JKEBRM Cc1c(Cl)cccc1N=Nc1c(=O)n(-c2nc(C(C)(C)C)cs2)[n-]c1-c1ccc([N+](=O)[O-])cc1 ZINC000101452466 569797769 /nfs/dbraw/zinc/79/77/69/569797769.db2.gz GNWQEZFPVVJOEP-OOAXWGSJSA-N -1 0 496.980 5.530 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)nc2c1 ZINC000038180017 569800203 /nfs/dbraw/zinc/80/02/03/569800203.db2.gz OMWDGBHPFKMFMF-JUCPORTRSA-N -1 0 494.345 7.135 40 30 JKEBRM COc1cc(Br)cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1O ZINC000038182141 569800387 /nfs/dbraw/zinc/80/03/87/569800387.db2.gz VSLBAJROADGBDY-NGYBGAFCSA-N -1 0 479.950 5.145 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4cc([C@@H](C)CC)ccc4o3)c2)c1[O-] ZINC000038180025 569800229 /nfs/dbraw/zinc/80/02/29/569800229.db2.gz WZBNSUXWPWLWBV-ZXSUQFSISA-N -1 0 459.502 6.771 40 30 JKEBRM CCCCCCCCCOc1ccc(C(=O)c2ccc(OCCCCCCCCC)cc2[O-])cc1 ZINC000101655179 569802452 /nfs/dbraw/zinc/80/24/52/569802452.db2.gz ZCWJOLNUUDYHAH-UHFFFAOYSA-N -1 0 482.705 8.882 40 30 JKEBRM CCCCCCCCCCCCCCCCSc1ccc(S(=O)(=O)N(C)C)cc1C(=O)[O-] ZINC000104140539 569841980 /nfs/dbraw/zinc/84/19/80/569841980.db2.gz LZGNBERXZCNEJB-UHFFFAOYSA-N -1 0 485.756 7.209 40 30 JKEBRM CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000104140664 569841986 /nfs/dbraw/zinc/84/19/86/569841986.db2.gz XBKSZYXMIXCUOY-STYQFXNPSA-N -1 0 474.693 9.023 40 30 JKEBRM CCCCCCCCCCCCCCCCSCCOC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000104161931 569842259 /nfs/dbraw/zinc/84/22/59/569842259.db2.gz LOBSXKPIMAPCTL-UARRHKHWSA-N -1 0 470.716 6.622 40 30 JKEBRM Cc1c(C#N)c(/N=C/c2cc(Br)cc(Br)c2[O-])sc1-c1ccccc1 ZINC000104168669 569842415 /nfs/dbraw/zinc/84/24/15/569842415.db2.gz LGCDGDVJKXVFHT-AUEPDCJTSA-N -1 0 476.193 6.576 40 30 JKEBRM CCCCCCCCCCCCOC(=O)c1ccc(O[P@@](=O)([O-])OCc2ccccc2)cc1 ZINC000104184878 569842593 /nfs/dbraw/zinc/84/25/93/569842593.db2.gz WFCQOAASHKIFMA-UHFFFAOYSA-N -1 0 476.550 7.460 40 30 JKEBRM CCCCCCCCCCCCCCCc1c(N[C@](C)(CC)[P@@H](=O)[O-])c(=O)n(C)n1C ZINC000104192265 569842680 /nfs/dbraw/zinc/84/26/80/569842680.db2.gz JRIZPGDZGMBFIZ-DEOSSOPVSA-N -1 0 457.640 6.363 40 30 JKEBRM CC(C)CCCC[C@@H]1CCC[C@H]2CC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)[O-])C[C@H]12 ZINC000104251149 569844182 /nfs/dbraw/zinc/84/41/82/569844182.db2.gz VEQKPFLHRUZVGD-QJVSEPQVSA-N -1 0 488.585 6.405 40 30 JKEBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=C\c3c4ccccc4nc4cc(Cl)ccc34)cc2)n1 ZINC000104268894 569844398 /nfs/dbraw/zinc/84/43/98/569844398.db2.gz BNTXZXFPFJCGLJ-MBTHVWNTSA-N -1 0 487.972 5.691 40 30 JKEBRM CCCCCCCCCCCCCCCCCCNC(=S)N/N=C/c1ccccc1C(=O)[O-] ZINC000104374401 569845486 /nfs/dbraw/zinc/84/54/86/569845486.db2.gz JUOFFEWKVXMSQV-BYNJWEBRSA-N -1 0 475.743 7.444 40 30 JKEBRM CCc1ccc2oc(-c3cc(/N=C\c4ccc(Br)c([N+](=O)[O-])c4)ccc3[O-])nc2c1 ZINC000104820475 569846548 /nfs/dbraw/zinc/84/65/48/569846548.db2.gz UFSQRFUYYVJVES-MSXFZWOLSA-N -1 0 466.291 6.184 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000105572984 569853168 /nfs/dbraw/zinc/85/31/68/569853168.db2.gz IJXMJDNMGASXMP-NRFANRHFSA-N -1 0 490.386 5.568 40 30 JKEBRM Cc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c([C@@H](c4ccccc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000105573313 569853196 /nfs/dbraw/zinc/85/31/96/569853196.db2.gz WSAYBFHQTUGPOB-VWLOTQADSA-N -1 0 487.588 6.472 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC ZINC000108225481 569859113 /nfs/dbraw/zinc/85/91/13/569859113.db2.gz LRZHVFDSHAOYCL-RCCKNPSSSA-N -1 0 499.007 6.063 40 30 JKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000118918861 569863490 /nfs/dbraw/zinc/86/34/90/569863490.db2.gz OAALXLVVEQAVAA-NNLXQERCSA-N -1 0 478.504 7.282 40 30 JKEBRM C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000118918863 569863501 /nfs/dbraw/zinc/86/35/01/569863501.db2.gz OAALXLVVEQAVAA-UHZKYUBOSA-N -1 0 478.504 7.282 40 30 JKEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=N)s1 ZINC000136130152 569864530 /nfs/dbraw/zinc/86/45/30/569864530.db2.gz HHZFETWSZHIQGE-FXNYWCHVSA-N -1 0 450.372 6.085 40 30 JKEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=N)s1 ZINC000137069722 569864852 /nfs/dbraw/zinc/86/48/52/569864852.db2.gz OINRDCCQPQQJKK-FXNYWCHVSA-N -1 0 450.372 6.085 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 ZINC000165707069 569868038 /nfs/dbraw/zinc/86/80/38/569868038.db2.gz ZPHKTVOKUMGRNI-BIZUNTBRSA-N -1 0 465.593 7.182 40 30 JKEBRM COc1cc(/C=N/c2ccc(-c3ccccc3)cc2)cc(I)c1OCC(=O)[O-] ZINC000197624161 569873728 /nfs/dbraw/zinc/87/37/28/569873728.db2.gz SNEGNQNCASKVMH-ZMOGYAJESA-N -1 0 487.293 5.181 40 30 JKEBRM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cccc4Cl)s3)[C@H]2c2ccsc2)o1 ZINC000200767059 569873980 /nfs/dbraw/zinc/87/39/80/569873980.db2.gz RXZWCABGPCMBBF-KRWDZBQOSA-N -1 0 456.932 5.696 40 30 JKEBRM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nc4c(cccc4Cl)s3)[C@@H]2c2ccsc2)o1 ZINC000200767025 569873984 /nfs/dbraw/zinc/87/39/84/569873984.db2.gz RXZWCABGPCMBBF-QGZVFWFLSA-N -1 0 456.932 5.696 40 30 JKEBRM CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OC ZINC000210530800 569876025 /nfs/dbraw/zinc/87/60/25/569876025.db2.gz WQBLPASISXZYTQ-LPCFMYKTSA-N -1 0 454.548 5.196 40 30 JKEBRM C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000408614519 569973963 /nfs/dbraw/zinc/97/39/63/569973963.db2.gz DEODWGIWNZTDCC-UHFFFAOYSA-N -1 0 456.951 5.266 40 30 JKEBRM C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1 ZINC000408615442 569974682 /nfs/dbraw/zinc/97/46/82/569974682.db2.gz ADMVOCVZXMDJEE-UHFFFAOYSA-N -1 0 470.978 5.575 40 30 JKEBRM C=CCn1cc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])c2ccccc21 ZINC000408631388 569982984 /nfs/dbraw/zinc/98/29/84/569982984.db2.gz DPZDFYQROHXMNT-JAIQZWGSSA-N -1 0 467.934 5.757 40 30 JKEBRM CCCc1nc(SC(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])n[nH]1 ZINC000408631653 569983064 /nfs/dbraw/zinc/98/30/64/569983064.db2.gz KZQKCNFSIDBGFJ-ODLFYWEKSA-N -1 0 467.620 5.195 40 30 JKEBRM CCCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[O-])n[nH]1 ZINC000408631613 569983080 /nfs/dbraw/zinc/98/30/80/569983080.db2.gz KSWIPGPJLORNKV-ODLFYWEKSA-N -1 0 499.390 5.188 40 30 JKEBRM CCc1nnc(S/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])o1 ZINC000408631580 569983128 /nfs/dbraw/zinc/98/31/28/569983128.db2.gz KLZHRNDTJXAVNO-ZDLGFXPLSA-N -1 0 454.577 5.069 40 30 JKEBRM C=CCn1c(C)c(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])c2ccccc21 ZINC000408632551 569983910 /nfs/dbraw/zinc/98/39/10/569983910.db2.gz RFRUZGCDQIOBTK-BKUYFWCQSA-N -1 0 480.977 5.801 40 30 JKEBRM C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1OCC ZINC000408632705 569984030 /nfs/dbraw/zinc/98/40/30/569984030.db2.gz HFZVCBGKQOGYQZ-UYRXBGFRSA-N -1 0 456.907 5.019 40 30 JKEBRM C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)[O-])cc1OCC ZINC000408633577 569984575 /nfs/dbraw/zinc/98/45/75/569984575.db2.gz NYWXRFRDGWEWKH-NDENLUEZSA-N -1 0 486.933 5.027 40 30 JKEBRM C=CCOc1ccc(Br)cc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000408633679 569984708 /nfs/dbraw/zinc/98/47/08/569984708.db2.gz LMMJDSQXILINPT-BOPFTXTBSA-N -1 0 493.766 5.935 40 30 JKEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])cc1OCC ZINC000408633863 569984827 /nfs/dbraw/zinc/98/48/27/569984827.db2.gz QBFKAGQIEUQQAC-QNGOZBTKSA-N -1 0 485.993 5.800 40 30 JKEBRM N#Cc1ccccc1COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1 ZINC000408634068 569984919 /nfs/dbraw/zinc/98/49/19/569984919.db2.gz OODQIMYCFVFAFB-XKZIYDEJSA-N -1 0 489.940 6.058 40 30 JKEBRM COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408635182 569985495 /nfs/dbraw/zinc/98/54/95/569985495.db2.gz XROXDGBNPWHBIP-QRVIBDJDSA-N -1 0 457.511 5.240 40 30 JKEBRM C=CCOc1c(Br)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1OC ZINC000408635314 569985720 /nfs/dbraw/zinc/98/57/20/569985720.db2.gz ZASBDCKVYGTESB-BOPFTXTBSA-N -1 0 461.337 5.117 40 30 JKEBRM CCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2C)cc1 ZINC000408666954 570004971 /nfs/dbraw/zinc/00/49/71/570004971.db2.gz AQUJPUDYGUISJD-UHFFFAOYSA-N -1 0 452.595 6.805 40 30 JKEBRM N#Cc1c2c(sc1/N=C/c1cc(Br)c([O-])c(I)c1)CCCC2 ZINC000408740430 570031936 /nfs/dbraw/zinc/03/19/36/570031936.db2.gz KNZHPTGOGZYOTA-DNTJNYDQSA-N -1 0 487.160 5.322 40 30 JKEBRM O=C([O-])c1cc(/N=C/c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)ccc1Cl ZINC000408743025 570032815 /nfs/dbraw/zinc/03/28/15/570032815.db2.gz YPMYLCUGHRUEHJ-UZWMFBFFSA-N -1 0 476.963 7.914 40 30 JKEBRM N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)[O-])cc2s1 ZINC000408750562 570034003 /nfs/dbraw/zinc/03/40/03/570034003.db2.gz OTUFGPPQFCPLMY-UHFFFAOYSA-N -1 0 490.522 5.319 40 30 JKEBRM N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408751359 570034415 /nfs/dbraw/zinc/03/44/15/570034415.db2.gz ZFPVQEOIFPSGHX-QZTJIDSGSA-N -1 0 451.573 5.290 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Br)cc4)NC3=O)o2)cc1 ZINC000408751965 570034557 /nfs/dbraw/zinc/03/45/57/570034557.db2.gz ATWXLJXJBJBAHV-WQRHYEAKSA-N -1 0 469.316 5.299 40 30 JKEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)o2)c1 ZINC000408763395 570037341 /nfs/dbraw/zinc/03/73/41/570037341.db2.gz NSLYBWXLOGDFFU-ZDLGFXPLSA-N -1 0 459.310 5.843 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1Cl ZINC000408773370 570039530 /nfs/dbraw/zinc/03/95/30/570039530.db2.gz IIUPXGZJBRRMCR-XQNSMLJCSA-N -1 0 486.955 5.622 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)o2)cc1Cl ZINC000408775173 570040031 /nfs/dbraw/zinc/04/00/31/570040031.db2.gz FLMNAAKPWZSXJZ-ZDLGFXPLSA-N -1 0 459.310 5.843 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)cc2)c1 ZINC000408775533 570040097 /nfs/dbraw/zinc/04/00/97/570040097.db2.gz UGJJFECHMNZFCZ-NHDPSOOVSA-N -1 0 499.375 6.162 40 30 JKEBRM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cc(Br)cc(Cl)c1[O-] ZINC000408775985 570040206 /nfs/dbraw/zinc/04/02/06/570040206.db2.gz LRGWUXYOSPKSJC-LFYBBSHMSA-N -1 0 478.582 6.007 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 ZINC000408785195 570042717 /nfs/dbraw/zinc/04/27/17/570042717.db2.gz ZNWDLHGDTKMQMM-LQNQUEJISA-N -1 0 484.577 6.266 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4)NC3=O)cc2)c1 ZINC000408785673 570042908 /nfs/dbraw/zinc/04/29/08/570042908.db2.gz YBGKNSQATMLIMI-MTJSOVHGSA-N -1 0 464.930 5.509 40 30 JKEBRM Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc(I)cc1 ZINC000408785457 570042914 /nfs/dbraw/zinc/04/29/14/570042914.db2.gz ZNWHLTIPEUTWRU-FMCGGJTJSA-N -1 0 458.299 5.456 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000408787591 570043381 /nfs/dbraw/zinc/04/33/81/570043381.db2.gz CIWSQPIERGPQEZ-AORAWDAISA-N -1 0 459.571 5.643 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408788174 570043547 /nfs/dbraw/zinc/04/35/47/570043547.db2.gz BQBNRPRZWSZHKP-FRYIGISESA-N -1 0 470.959 6.016 40 30 JKEBRM CN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408790660 570043822 /nfs/dbraw/zinc/04/38/22/570043822.db2.gz QLOHRLLVYNBPOW-IVRRFPEOSA-N -1 0 485.540 5.761 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000408790332 570043862 /nfs/dbraw/zinc/04/38/62/570043862.db2.gz VROWXFBXQBBCHJ-AORAWDAISA-N -1 0 459.571 5.643 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2cccc3ccccc32)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408792867 570044142 /nfs/dbraw/zinc/04/41/42/570044142.db2.gz CURRVHXBAKKHTF-RTJRSLRCSA-N -1 0 494.572 6.351 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc(C)cc1C ZINC000408795433 570044381 /nfs/dbraw/zinc/04/43/81/570044381.db2.gz VKGQUNHMZRFBGI-AORAWDAISA-N -1 0 459.571 5.643 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408798245 570044814 /nfs/dbraw/zinc/04/48/14/570044814.db2.gz VNSVKAVVSWDSMS-YVQDBNNVSA-N -1 0 483.889 5.440 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000408799059 570044963 /nfs/dbraw/zinc/04/49/63/570044963.db2.gz XWBVNJNXIGRBLU-JFDXAFBFSA-N -1 0 465.962 5.680 40 30 JKEBRM Cc1ccc(Cn2cc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)c3ccccc32)cc1 ZINC000408799224 570044967 /nfs/dbraw/zinc/04/49/67/570044967.db2.gz YIVIZSPBXXSBCL-QHRDZIHJSA-N -1 0 481.577 5.930 40 30 JKEBRM C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000408803354 570046583 /nfs/dbraw/zinc/04/65/83/570046583.db2.gz NWWJPRCNFGKTFF-QGOAFFKASA-N -1 0 467.308 5.378 40 30 JKEBRM N#Cc1c(/N=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408812080 570049349 /nfs/dbraw/zinc/04/93/49/570049349.db2.gz BZRQIIGYAKRRPA-VTNSRFBWSA-N -1 0 492.918 7.847 40 30 JKEBRM C=CCn1c(C)c(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)NC2=O)c2ccccc21 ZINC000408815116 570050260 /nfs/dbraw/zinc/05/02/60/570050260.db2.gz IIVTUQNEBUSXQT-NDENLUEZSA-N -1 0 451.935 5.379 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CCC4)o2)cc1Cl ZINC000408815038 570050274 /nfs/dbraw/zinc/05/02/74/570050274.db2.gz SYKWFZUTMORHKO-HHHXNRCGSA-N -1 0 469.924 7.125 40 30 JKEBRM O=C([O-])c1cc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1O ZINC000408818647 570051252 /nfs/dbraw/zinc/05/12/52/570051252.db2.gz PYISFQGXAFHTOE-NKVSQWTQSA-N -1 0 452.713 6.001 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc([N+](=O)[O-])cc4)NC3=O)o2)cc1Cl ZINC000408820818 570051900 /nfs/dbraw/zinc/05/19/00/570051900.db2.gz ZCVMGIJTAVGFML-ZDLGFXPLSA-N -1 0 469.862 5.098 40 30 JKEBRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@]43C)[C@H]2[C@H]1C ZINC000242723246 570054060 /nfs/dbraw/zinc/05/40/60/570054060.db2.gz YIMHGPSYDOGBPI-MEEMNHIVSA-N -1 0 470.694 6.269 40 30 biogenic,in-vitro JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000408845311 570054400 /nfs/dbraw/zinc/05/44/00/570054400.db2.gz LWIWFEBTHIXOIS-YZSQISJMSA-N -1 0 480.564 5.586 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)c(C)c2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408850448 570055350 /nfs/dbraw/zinc/05/53/50/570055350.db2.gz AGIGHCWGBJCSNL-MYKKPKGFSA-N -1 0 492.744 6.109 40 30 JKEBRM COC(=O)c1ccc(Cl)c(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)c1 ZINC000408850090 570055392 /nfs/dbraw/zinc/05/53/92/570055392.db2.gz FQRZMALPRKMKCG-LGJNPRDNSA-N -1 0 453.878 5.163 40 30 JKEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CC=C ZINC000408850649 570055411 /nfs/dbraw/zinc/05/54/11/570055411.db2.gz QGIJBGAIHAVPGV-DEDYPNTBSA-N -1 0 495.373 5.026 40 30 JKEBRM CCc1ccc(/N=C2\S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000408850380 570055443 /nfs/dbraw/zinc/05/54/43/570055443.db2.gz MNOCAPTYFNBDMC-LMTJQJACSA-N -1 0 473.554 6.234 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000408851006 570055636 /nfs/dbraw/zinc/05/56/36/570055636.db2.gz UGSCCDXJQJQJHN-WGOQTCKBSA-N -1 0 491.547 5.149 40 30 JKEBRM COc1cc(/C=N\c2ccccc2I)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408852528 570055918 /nfs/dbraw/zinc/05/59/18/570055918.db2.gz HBMVJESTAOBDIY-CFRMEGHHSA-N -1 0 487.293 5.328 40 30 JKEBRM O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408854611 570056289 /nfs/dbraw/zinc/05/62/89/570056289.db2.gz JGNODBBKFOKQIK-FMCGGJTJSA-N -1 0 466.475 5.152 40 30 JKEBRM O=C([O-])c1cc(/N=C\c2cc(Br)c(Sc3ccc(Cl)cc3)o2)ccc1Cl ZINC000408855433 570056410 /nfs/dbraw/zinc/05/64/10/570056410.db2.gz FAHAAGITSFIEEI-AFPJDJCSSA-N -1 0 471.159 6.949 40 30 JKEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1)C(=O)[O-] ZINC000408855580 570056436 /nfs/dbraw/zinc/05/64/36/570056436.db2.gz GJDYTVNUGFEPGU-RJWRDRHASA-N -1 0 458.539 5.343 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(/C=N\c2sc3c(c2C(=O)Nc2ccccc2)CCCC3)o1 ZINC000408857381 570056805 /nfs/dbraw/zinc/05/68/05/570056805.db2.gz UNKANFADQFMZRV-NTFVMDSBSA-N -1 0 470.550 6.588 40 30 JKEBRM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S/C1=N\c1ccccc1 ZINC000408857531 570056822 /nfs/dbraw/zinc/05/68/22/570056822.db2.gz KIPBLJNOSALBDO-OOFLPBDTSA-N -1 0 486.593 6.828 40 30 JKEBRM Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1 ZINC000408859037 570057078 /nfs/dbraw/zinc/05/70/78/570057078.db2.gz VMBOSCQKYSVYDR-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)S1 ZINC000408860868 570057271 /nfs/dbraw/zinc/05/72/71/570057271.db2.gz GWVMPFXGFXJNQZ-GRSHGNNSSA-N -1 0 489.336 5.852 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)ccc1OCC(=O)[O-] ZINC000408861541 570057443 /nfs/dbraw/zinc/05/74/43/570057443.db2.gz SIXAVQARIFYQBL-GPTDRINSSA-N -1 0 494.613 5.731 40 30 JKEBRM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408875575 570060994 /nfs/dbraw/zinc/06/09/94/570060994.db2.gz KENFXLAVJSOKQX-OCDNKITHSA-N -1 0 450.560 5.333 40 30 JKEBRM C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408875572 570061036 /nfs/dbraw/zinc/06/10/36/570061036.db2.gz KENFXLAVJSOKQX-CWIWSTDYSA-N -1 0 450.560 5.333 40 30 JKEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S1 ZINC000408877865 570061860 /nfs/dbraw/zinc/06/18/60/570061860.db2.gz VBEPGIGBCMMQSL-ODLFYWEKSA-N -1 0 454.891 5.198 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@@H]3C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408878494 570062188 /nfs/dbraw/zinc/06/21/88/570062188.db2.gz BKBSZNJBIYWEBG-OGSDQPSVSA-N -1 0 467.547 5.492 40 30 JKEBRM N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000408903029 570069646 /nfs/dbraw/zinc/06/96/46/570069646.db2.gz OBUHHFOGRLGBPU-MFKUBSTISA-N -1 0 491.478 5.096 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C1CCCCC1 ZINC000408908644 570071684 /nfs/dbraw/zinc/07/16/84/570071684.db2.gz AUJNUEFVCKSHMG-LBMUFILHSA-N -1 0 451.548 5.800 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2Br)c1 ZINC000408908846 570071708 /nfs/dbraw/zinc/07/17/08/570071708.db2.gz DLMSMNDRFARHBU-FMCGGJTJSA-N -1 0 470.279 5.081 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2cccc(OCC(=O)[O-])c2)C(=O)N1C1CCCCC1 ZINC000408910769 570072567 /nfs/dbraw/zinc/07/25/67/570072567.db2.gz HVPPUSJJNAVKRO-BVGVAWRYSA-N -1 0 464.587 5.649 40 30 JKEBRM CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 ZINC000408912607 570073542 /nfs/dbraw/zinc/07/35/42/570073542.db2.gz ODQDVGXJFYGBLP-LEMJEDKYSA-N -1 0 480.973 6.621 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408913203 570073848 /nfs/dbraw/zinc/07/38/48/570073848.db2.gz UCRUHKMDLHACBO-KCSSXMTESA-N -1 0 466.625 7.319 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C(=O)N1C1CCCCC1 ZINC000408914116 570074380 /nfs/dbraw/zinc/07/43/80/570074380.db2.gz TUNOBQDEAZFSEO-JUMVDPBBSA-N -1 0 481.574 5.808 40 30 JKEBRM CC(C)n1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000408916547 570075463 /nfs/dbraw/zinc/07/54/63/570075463.db2.gz FCNZGCKXJNZMMD-SLJZLMJFSA-N -1 0 495.604 6.725 40 30 JKEBRM COc1cc(Cl)cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1O ZINC000408917008 570075603 /nfs/dbraw/zinc/07/56/03/570075603.db2.gz KSEMZLRZODSYHZ-OUJMEXPDSA-N -1 0 494.956 5.557 40 30 JKEBRM CC(C)COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408917694 570075914 /nfs/dbraw/zinc/07/59/14/570075914.db2.gz ZYKGIMNDPFCNQV-PDSYLDJCSA-N -1 0 486.593 6.224 40 30 JKEBRM CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc([N+](=O)[O-])c1[O-] ZINC000408919084 570076511 /nfs/dbraw/zinc/07/65/11/570076511.db2.gz SMXZAYDOTDAKAJ-LQKURTRISA-N -1 0 453.454 6.248 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3cccn3-c3ccc(Cl)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408931218 570080062 /nfs/dbraw/zinc/08/00/62/570080062.db2.gz IOGSYUNAJQWXSW-VDJWSQCXSA-N -1 0 451.935 5.371 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)N2C)cccc1C(=O)[O-] ZINC000408933682 570080761 /nfs/dbraw/zinc/08/07/61/570080761.db2.gz JYPIOVMKVGXVSB-RHBJDRDRSA-N -1 0 470.348 5.171 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408933346 570080831 /nfs/dbraw/zinc/08/08/31/570080831.db2.gz AUCNMKKGAAERQV-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(C)n1-c1ccc(C(C)C)cc1 ZINC000408935848 570081392 /nfs/dbraw/zinc/08/13/92/570081392.db2.gz OHPSNFAWGZDUSB-CQUHNDBISA-N -1 0 487.625 6.458 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3cccc(OCc4ccccc4F)c3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408937923 570081931 /nfs/dbraw/zinc/08/19/31/570081931.db2.gz RDYUNRBFDMRXFI-GWISFZTMSA-N -1 0 476.529 5.645 40 30 JKEBRM Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc([O-])c(Br)c3)cc1)N2 ZINC000408943316 570083033 /nfs/dbraw/zinc/08/30/33/570083033.db2.gz RQMJNHLGUARUSD-KHAAFOKYSA-N -1 0 459.387 7.040 40 30 JKEBRM CCc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408943813 570083160 /nfs/dbraw/zinc/08/31/60/570083160.db2.gz ZBZDQQQASKGRLK-HSIVCTKQSA-N -1 0 472.566 5.760 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)S2)cc1 ZINC000408951625 570084274 /nfs/dbraw/zinc/08/42/74/570084274.db2.gz JHRMRKYXYOKABI-MFKUBSTISA-N -1 0 497.576 5.678 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000408952199 570084364 /nfs/dbraw/zinc/08/43/64/570084364.db2.gz LEEDMJHDYGGMRB-HZHRSRAPSA-N -1 0 474.538 5.254 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408954428 570084579 /nfs/dbraw/zinc/08/45/79/570084579.db2.gz WXNGZAKZQKTZRR-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408954487 570084580 /nfs/dbraw/zinc/08/45/80/570084580.db2.gz XDAWIPMHGSHQID-UKWGHVSLSA-N -1 0 486.380 5.991 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc1 ZINC000408959891 570085411 /nfs/dbraw/zinc/08/54/11/570085411.db2.gz HMVIEXCJVVNXNG-MTJSOVHGSA-N -1 0 464.930 5.509 40 30 JKEBRM Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000408960090 570085482 /nfs/dbraw/zinc/08/54/82/570085482.db2.gz JINAQXCAAFMPSK-UUYOSTAYSA-N -1 0 478.957 5.817 40 30 JKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(CC)C2=O)c1C ZINC000408960261 570085538 /nfs/dbraw/zinc/08/55/38/570085538.db2.gz KJCCCHYMCPHGFN-VYKPKEDGSA-N -1 0 487.625 6.287 40 30 JKEBRM Cc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1C ZINC000408960460 570085683 /nfs/dbraw/zinc/08/56/83/570085683.db2.gz LXDVRUILQNLJBL-NLIPKUAKSA-N -1 0 472.566 5.814 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)o1 ZINC000408960592 570085781 /nfs/dbraw/zinc/08/57/81/570085781.db2.gz HCKKYIOWZXJJIY-HZPABMAHSA-N -1 0 480.545 6.762 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1cccc(F)c1 ZINC000408960648 570085796 /nfs/dbraw/zinc/08/57/96/570085796.db2.gz NLKDODCBFPMCQD-RXVMHUJQSA-N -1 0 462.502 5.337 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1ccc2ncccc2c1 ZINC000408961098 570085873 /nfs/dbraw/zinc/08/58/73/570085873.db2.gz RAJZBGVEYZEPMB-DFZXFXTASA-N -1 0 495.560 5.746 40 30 JKEBRM COc1cccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000408960940 570085929 /nfs/dbraw/zinc/08/59/29/570085929.db2.gz JUOZCKNUGGCLIY-HYARGMPZSA-N -1 0 474.538 5.172 40 30 JKEBRM Cc1cc(/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)ccc1I ZINC000408961945 570086234 /nfs/dbraw/zinc/08/62/34/570086234.db2.gz VWRLBXANAZULCL-CFRMEGHHSA-N -1 0 471.294 5.627 40 30 JKEBRM O=C([O-])COc1c(Cl)cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1Cl ZINC000408962462 570086403 /nfs/dbraw/zinc/08/64/03/570086403.db2.gz SIASLWUJHYABBY-AWNIVKPZSA-N -1 0 492.167 5.655 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccc(N(C)C)cc1 ZINC000408962170 570086439 /nfs/dbraw/zinc/08/64/39/570086439.db2.gz QRQVQCKTIXNEIY-VRXUDNSFSA-N -1 0 475.570 5.643 40 30 JKEBRM CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2C)cc1 ZINC000408962800 570086473 /nfs/dbraw/zinc/08/64/73/570086473.db2.gz VEZZEUSDROTNDA-CDHZYVHWSA-N -1 0 490.537 5.364 40 30 JKEBRM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-] ZINC000408964410 570086955 /nfs/dbraw/zinc/08/69/55/570086955.db2.gz GSWXMOQOXMTNSG-LFYBBSHMSA-N -1 0 489.134 5.261 40 30 JKEBRM COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408964579 570086974 /nfs/dbraw/zinc/08/69/74/570086974.db2.gz DRRQNRMMTKPMMN-LEIWJKCUSA-N -1 0 492.528 5.345 40 30 JKEBRM COC(=O)c1ccc(Cl)c(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)c1 ZINC000408965539 570087344 /nfs/dbraw/zinc/08/73/44/570087344.db2.gz IMWDNKKKFXNWHZ-LGJNPRDNSA-N -1 0 453.878 5.163 40 30 JKEBRM 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CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc1OC ZINC000408536670 570190449 /nfs/dbraw/zinc/19/04/49/570190449.db2.gz AHEQTJSVWOMUSM-PTGBLXJZSA-N -1 0 494.588 5.500 40 30 JKEBRM Cc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c2ccccc2n1[C@@H](C)C(=O)[O-] ZINC000409279959 570190849 /nfs/dbraw/zinc/19/08/49/570190849.db2.gz JCJXTIBWVBJFHF-SFHVURJKSA-N -1 0 456.546 5.235 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000408537694 570190861 /nfs/dbraw/zinc/19/08/61/570190861.db2.gz GWLTZJJFRCWROZ-OQKWZONESA-N -1 0 480.561 5.110 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000408538355 570191058 /nfs/dbraw/zinc/19/10/58/570191058.db2.gz LMAJLSFKCFICIM-CJLVFECKSA-N -1 0 468.981 6.054 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408539508 570191166 /nfs/dbraw/zinc/19/11/66/570191166.db2.gz WSVIRYRMGKTTKZ-QJOMJCCJSA-N -1 0 483.008 6.363 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1 ZINC000409281004 570191227 /nfs/dbraw/zinc/19/12/27/570191227.db2.gz LEGCSDIPGFZGLF-UHFFFAOYSA-N -1 0 481.552 5.604 40 30 JKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)o1 ZINC000409281241 570191295 /nfs/dbraw/zinc/19/12/95/570191295.db2.gz NGZMPJKZHMSMGR-UHFFFAOYSA-N -1 0 455.514 5.593 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000408539889 570191331 /nfs/dbraw/zinc/19/13/31/570191331.db2.gz KHHVFKXCXHEBDT-FXBPSFAMSA-N -1 0 450.535 5.101 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1 ZINC000408539724 570191389 /nfs/dbraw/zinc/19/13/89/570191389.db2.gz JNDDIJTXUQNGFK-FXBPSFAMSA-N -1 0 468.981 6.054 40 30 JKEBRM Cc1ccccc1Oc1ccc(/N=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1 ZINC000408540923 570191458 /nfs/dbraw/zinc/19/14/58/570191458.db2.gz CUHHUUQNGJTOED-MUFRIFMGSA-N -1 0 450.494 6.832 40 30 JKEBRM CCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)SC1=Nc1ccccc1 ZINC000408540710 570191519 /nfs/dbraw/zinc/19/15/19/570191519.db2.gz BCCROCMHGKUXGN-MUKKYVJUSA-N -1 0 471.538 5.605 40 30 JKEBRM COc1cc(/C=N/c2ccc(C(=O)[O-])cc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408542692 570191852 /nfs/dbraw/zinc/19/18/52/570191852.db2.gz NGBCZPZPELHHQE-RDRPBHBLSA-N -1 0 472.541 5.349 40 30 JKEBRM CCCN1C(=O)/C(=C/c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)SC1=Nc1ccccc1 ZINC000408544127 570192342 /nfs/dbraw/zinc/19/23/42/570192342.db2.gz SDEFEIMMFPAILB-NLIPKUAKSA-N -1 0 485.565 5.995 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(Oc4cccc(Cl)c4)cc3)c3ccccc32)o1 ZINC000408544874 570192695 /nfs/dbraw/zinc/19/26/95/570192695.db2.gz YENLZERWSHLAHV-WKULSOCRSA-N -1 0 470.912 7.177 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)cc2)c1 ZINC000409286782 570192749 /nfs/dbraw/zinc/19/27/49/570192749.db2.gz ZVYCQNIEZJCDIS-UHFFFAOYSA-N -1 0 481.552 5.604 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)cc2)cc1 ZINC000409288462 570193302 /nfs/dbraw/zinc/19/33/02/570193302.db2.gz ADDYGODYRHVCDX-UHFFFAOYSA-N -1 0 481.552 5.604 40 30 JKEBRM C[C@H](Oc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c1)C(=O)[O-] ZINC000409289618 570193471 /nfs/dbraw/zinc/19/34/71/570193471.db2.gz NZBYFZFOXCFNJT-HNNXBMFYSA-N -1 0 487.899 5.197 40 30 JKEBRM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)cc1C ZINC000408547893 570193939 /nfs/dbraw/zinc/19/39/39/570193939.db2.gz OITDJVOMGALBSV-UHFFFAOYSA-N -1 0 453.951 5.076 40 30 JKEBRM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409292322 570194270 /nfs/dbraw/zinc/19/42/70/570194270.db2.gz GELSDAXWJHNCAF-UHFFFAOYSA-N -1 0 450.281 5.704 40 30 JKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)o1 ZINC000409298041 570195979 /nfs/dbraw/zinc/19/59/79/570195979.db2.gz VODNNQBEZLUJEM-UHFFFAOYSA-N -1 0 489.487 5.959 40 30 JKEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409308957 570198807 /nfs/dbraw/zinc/19/88/07/570198807.db2.gz ZTOJFIDUPUTLKI-UHFFFAOYSA-N -1 0 480.318 5.123 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409314020 570199711 /nfs/dbraw/zinc/19/97/11/570199711.db2.gz JUYYSLPLKGNBPW-JTQLQIEISA-N -1 0 469.166 5.567 40 30 JKEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409316511 570200353 /nfs/dbraw/zinc/20/03/53/570200353.db2.gz YPSWBBWKXOQARK-UHFFFAOYSA-N -1 0 469.166 5.396 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C(=O)[O-])cc1 ZINC000409324762 570201928 /nfs/dbraw/zinc/20/19/28/570201928.db2.gz VJONGXOZXXVSAN-OAHLLOKOSA-N -1 0 493.361 5.044 40 30 JKEBRM COc1cc(Br)c([O-])c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1 ZINC000408587288 570208340 /nfs/dbraw/zinc/20/83/40/570208340.db2.gz FFBNJFYMTMHCDE-RWPZCVJISA-N -1 0 473.326 6.713 40 30 JKEBRM C=C(CC[C@@H](C(=O)[O-])[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C ZINC000013334854 290672339 /nfs/dbraw/zinc/67/23/39/290672339.db2.gz KPKYWYZPIVAHKU-WMNQUVFJSA-N -1 0 482.705 6.745 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253500841 291531221 /nfs/dbraw/zinc/53/12/21/291531221.db2.gz PFCVZKFJHRCLCC-NMGOXZSOSA-N -1 0 472.710 6.060 40 30 biogenic,in-vitro JKEBRM CN(C)c1ccc(-c2nc3cc(/N=C/c4cc(Br)cc(Cl)c4[O-])ccc3o2)cc1 ZINC000003094502 194225087 /nfs/dbraw/zinc/22/50/87/194225087.db2.gz QSTHSSKDYHMSPZ-BRJLIKDPSA-N -1 0 470.754 6.433 40 30 JKEBRM Cc1cc2nc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)oc2c(C)c1 ZINC000003094529 194225142 /nfs/dbraw/zinc/22/51/42/194225142.db2.gz WIYZMBKMVOOCMP-OPEKNORGSA-N -1 0 455.739 6.984 40 30 JKEBRM Cc1ccc2nc(-c3ccc(/N=C/c4cc(Cl)cc(I)c4[O-])cc3)oc2c1 ZINC000003049985 194218652 /nfs/dbraw/zinc/21/86/52/194218652.db2.gz STIDVYZPYFTTOY-BHGWPJFGSA-N -1 0 488.712 6.517 40 30 JKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(Br)cc4)nc3c2)c1[O-] ZINC000003169572 194233589 /nfs/dbraw/zinc/23/35/89/194233589.db2.gz SSASBZKLTBECQY-AUEPDCJTSA-N -1 0 472.682 6.275 40 30 JKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1[O-] ZINC000003208228 194239314 /nfs/dbraw/zinc/23/93/14/194239314.db2.gz HZQALNAEQVSABW-AUEPDCJTSA-N -1 0 472.682 6.275 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000012630251 195062202 /nfs/dbraw/zinc/06/22/02/195062202.db2.gz VAPKXEONKHIFPA-XHFTXJRRSA-N -1 0 493.497 5.186 40 30 JKEBRM CCc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])c([O-])cc3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000059104629 195388020 /nfs/dbraw/zinc/38/80/20/195388020.db2.gz QJBMEANITAMRNJ-QAQAEODYSA-N -1 0 489.553 5.939 40 30 JKEBRM Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(Cl)c4)NC3=O)o2)cc1C(=O)[O-] ZINC000059104877 195388198 /nfs/dbraw/zinc/38/81/98/195388198.db2.gz MTUDNANEQPAEDV-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)ccc1O ZINC000059105072 195388472 /nfs/dbraw/zinc/38/84/72/195388472.db2.gz KSHABROFBLPGDZ-AFUMVMLFSA-N -1 0 482.580 6.095 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000059105889 195388858 /nfs/dbraw/zinc/38/88/58/195388858.db2.gz ZFQBCOOVSUDECO-LPYMAVHISA-N -1 0 478.501 5.003 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000059135032 195389602 /nfs/dbraw/zinc/38/96/02/195389602.db2.gz XGWIPRVJRKTTSH-HZHRSRAPSA-N -1 0 486.499 5.013 40 30 JKEBRM C=CCOc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135504 195390398 /nfs/dbraw/zinc/39/03/98/195390398.db2.gz LSETVFUICAJRQR-MHWRWJLKSA-N -1 0 489.297 5.058 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000059135527 195390416 /nfs/dbraw/zinc/39/04/16/195390416.db2.gz IWFMHCUOUBZNIA-LFVJCYFKSA-N -1 0 470.500 5.948 40 30 JKEBRM C=CCOc1c(CC=C)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135622 195390454 /nfs/dbraw/zinc/39/04/54/195390454.db2.gz FSMANRFMXFXQIA-XSFVSMFZSA-N -1 0 450.466 5.024 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 ZINC000059136332 195391747 /nfs/dbraw/zinc/39/17/47/195391747.db2.gz SNNFUJKDVQKQJH-RCCKNPSSSA-N -1 0 490.531 5.944 40 30 JKEBRM [O-]c1c(Br)cc(Br)cc1CN=Nc1c(F)c(F)c(F)c(F)c1F ZINC000059166667 195393164 /nfs/dbraw/zinc/39/31/64/195393164.db2.gz ATNBTPSXTHNNLE-WSVFEZOKSA-N -1 0 459.994 5.059 40 30 JKEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1)C(=O)[O-] ZINC000059247931 195395822 /nfs/dbraw/zinc/39/58/22/195395822.db2.gz CLYCQDPDVRGHKM-WZTRRDDPSA-N -1 0 472.566 5.211 40 30 JKEBRM O=C([O-])COc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1Cl ZINC000059249080 195396096 /nfs/dbraw/zinc/39/60/96/195396096.db2.gz GLAVNSMPYGOJAJ-ZHUSSGSBSA-N -1 0 477.026 5.741 40 30 JKEBRM COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(C(=O)[O-])c(Cl)c4)c3C)cc2)cc1 ZINC000059303064 195397277 /nfs/dbraw/zinc/39/72/77/195397277.db2.gz HUHNOKOLVNHFNG-MUFRIFMGSA-N -1 0 474.944 6.997 40 30 JKEBRM Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Br)cc(Br)c3[O-])S2)c1 ZINC000059426788 195401636 /nfs/dbraw/zinc/40/16/36/195401636.db2.gz BFUUFAVEKNZYTC-CHHVJCJISA-N -1 0 482.197 5.426 40 30 JKEBRM C=CCc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc(OC)c1OCC(=O)[O-] ZINC000059679676 195411597 /nfs/dbraw/zinc/41/15/97/195411597.db2.gz ALXOAZNTQPLKQC-NVMNQCDNSA-N -1 0 493.368 5.086 40 30 JKEBRM C=CCn1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)[O-])c2ccccc21 ZINC000408634755 195481518 /nfs/dbraw/zinc/48/15/18/195481518.db2.gz TYWFBVCASDVFDY-STZFKDTASA-N -1 0 464.978 5.977 40 30 JKEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000409230443 195504038 /nfs/dbraw/zinc/50/40/38/195504038.db2.gz DHSQQIWQHZBDQT-HDWRAJSQSA-N -1 0 493.588 6.022 40 30 JKEBRM CC1(C)[C@H]2C[C@@H]1C(=CN=Nc1ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc1[N+](=O)[O-])CC2 ZINC000096398890 130075595 /nfs/dbraw/zinc/07/55/95/130075595.db2.gz XKAUGVZGOJEIFA-GYUMUEJPSA-N -1 0 474.970 5.439 40 30 JKEBRM C=CCc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000016688414 519124062 /nfs/dbraw/zinc/12/40/62/519124062.db2.gz ZJTYIOIDWLHKIU-LFVJCYFKSA-N -1 0 498.535 5.188 40 30 JKEBRM CC(C)CCCC[C@@H]1CCC[C@H]2CC(N=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](CC(=O)[O-])C[C@H]12 ZINC000005699776 519637655 /nfs/dbraw/zinc/63/76/55/519637655.db2.gz VEQKPFLHRUZVGD-NQPQWPESSA-N -1 0 488.585 6.405 40 30 JKEBRM CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@@]21C ZINC000006232716 520240253 /nfs/dbraw/zinc/24/02/53/520240253.db2.gz QGWDYPREORDRIT-BUWCWVNJSA-N -1 0 468.678 6.621 40 30 JKEBRM CC1(C)C(=O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@H]12 ZINC000006232752 520240605 /nfs/dbraw/zinc/24/06/05/520240605.db2.gz QGWDYPREORDRIT-SSWBOWJUSA-N -1 0 468.678 6.621 40 30 JKEBRM CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000020583151 520562924 /nfs/dbraw/zinc/56/29/24/520562924.db2.gz DVQXUXRZMCIEFV-PUOGRZEHSA-N -1 0 484.380 5.599 40 30 JKEBRM CCC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4[O-])cc3)nc2c1 ZINC000003079575 520676068 /nfs/dbraw/zinc/67/60/68/520676068.db2.gz NVXDHAFNZZLYAJ-PUIHGENOSA-N -1 0 491.975 8.033 40 30 JKEBRM CCOC(=O)c1c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])sc2c1CCCC2 ZINC000016683074 521415688 /nfs/dbraw/zinc/41/56/88/521415688.db2.gz SMOSSQAKDPHGDP-MZJWZYIUSA-N -1 0 498.988 6.412 40 30 JKEBRM CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C2=C1CCCC2=O ZINC000016681484 521541154 /nfs/dbraw/zinc/54/11/54/521541154.db2.gz XZGOMJNDFNAOIR-UHFFFAOYSA-N -1 0 471.553 5.397 40 30 JKEBRM CCCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1C)c1ccccc1 ZINC000012498825 521658488 /nfs/dbraw/zinc/65/84/88/521658488.db2.gz MVADUYYQCUAWOP-YYDJUVGSSA-N -1 0 466.563 5.629 40 30 JKEBRM COc1cc(/C=N\c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000015228995 522010456 /nfs/dbraw/zinc/01/04/56/522010456.db2.gz ZEAIIQNNZOHMKU-MXAYSNPKSA-N -1 0 454.320 5.794 40 30 JKEBRM COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Br)c4[O-])ccc3o2)cc1OC ZINC000016227595 523225844 /nfs/dbraw/zinc/22/58/44/523225844.db2.gz DYEZMTANTMVSCA-OPEKNORGSA-N -1 0 487.737 6.384 40 30 JKEBRM COc1ccc(C([O-])=C(N=Nc2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)cc1 ZINC000016216094 523537082 /nfs/dbraw/zinc/53/70/82/523537082.db2.gz MZEJAAMTXWFYAK-NJNXFGOHSA-N -1 0 463.342 5.084 40 30 JKEBRM CN(c1ccccc1)[C@]1(c2ccccc2)C(=C([O-])c2ccccc2)C(=O)C(=O)N1Cc1ccccc1 ZINC000015218285 523650776 /nfs/dbraw/zinc/65/07/76/523650776.db2.gz OKDWFVITDKTROR-HKBQPEDESA-N -1 0 474.560 5.713 40 30 JKEBRM C[C@@H](C(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068568582 524290052 /nfs/dbraw/zinc/29/00/52/524290052.db2.gz LYZCGZWGQVKVSU-REOHCLBHSA-N -1 0 492.125 5.717 40 30 JKEBRM Cc1cccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)cc2)c1 ZINC000035656872 524446484 /nfs/dbraw/zinc/44/64/84/524446484.db2.gz FBODJWVLMUCETM-LXIZZWGISA-N -1 0 458.539 5.506 40 30 JKEBRM Cc1cc2nc(-c3cc(/N=C\c4ccc(-c5ccc([N+](=O)[O-])cc5)o4)ccc3[O-])oc2cc1C ZINC000016284181 525665518 /nfs/dbraw/zinc/66/55/18/525665518.db2.gz QKRWYUXBRCWLQA-VYYCAZPPSA-N -1 0 453.454 6.736 40 30 JKEBRM Cc1cc2nc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c3C)oc2c(C)c1 ZINC000016268799 525667767 /nfs/dbraw/zinc/66/77/67/525667767.db2.gz XWRWMAHPMCHLSD-KBKYJPHKSA-N -1 0 469.766 7.292 40 30 JKEBRM Cc1c(Cl)c(C)c(/C=N/c2ccc(NC(=O)c3cccs3)cc2)c([O-])c1Br ZINC000016249249 525742477 /nfs/dbraw/zinc/74/24/77/525742477.db2.gz IHZANNRGIRCSIM-AUEPDCJTSA-N -1 0 463.784 6.489 40 30 JKEBRM Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)c(C)c1 ZINC000033301485 525968685 /nfs/dbraw/zinc/96/86/85/525968685.db2.gz CUHGSRZFHGCPEB-JAIQZWGSSA-N -1 0 452.919 5.807 40 30 JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1c(C#N)sc2c1CCCC2 ZINC000002730262 526085710 /nfs/dbraw/zinc/08/57/10/526085710.db2.gz ZUWNMHCFJSNHIQ-FYJGNVAPSA-N -1 0 498.608 6.030 40 30 JKEBRM CSc1nc([N-]S(=O)(=O)c2ccc(C)cc2)c(C#N)c(-c2ccccc2)c1Br ZINC000016310416 526213923 /nfs/dbraw/zinc/21/39/23/526213923.db2.gz XSJXAVPOIJEDIE-UHFFFAOYSA-N -1 0 474.405 5.214 40 30 JKEBRM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(-c2nc3ncccc3o2)cc1 ZINC000014919844 526323069 /nfs/dbraw/zinc/32/30/69/526323069.db2.gz WTKQRKGJOWOCQV-AUEPDCJTSA-N -1 0 473.124 5.871 40 30 JKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000016545083 526324676 /nfs/dbraw/zinc/32/46/76/526324676.db2.gz OPRFLOCGYPCFRZ-UVHMKAGCSA-N -1 0 477.745 7.520 40 30 JKEBRM O=[N+]([O-])c1cc(/N=C/c2cc(Br)cc(Br)c2[O-])ccc1N1CCCCC1 ZINC000016384298 527326726 /nfs/dbraw/zinc/32/67/26/527326726.db2.gz IARNVQNCVPAKHG-SRZZPIQSSA-N -1 0 483.160 5.566 40 30 JKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c1[O-] ZINC000015134298 527327719 /nfs/dbraw/zinc/32/77/19/527327719.db2.gz BFEQTHUMDSGPAQ-YVNNLAQVSA-N -1 0 470.304 5.796 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@@H](C=O)[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253500950 574421372 /nfs/dbraw/zinc/42/13/72/574421372.db2.gz SLWJVQQNDGLXTK-QQMSMKPASA-N -1 0 470.694 6.124 40 30 endogenous,in-man JKEBRM Cc1ccc(C(C)N=Nc2cc(C)nc(-c3cc(Br)cc(Br)c3[O-])n2)cc1 ZINC000013548664 555490481 /nfs/dbraw/zinc/49/04/81/555490481.db2.gz JHVOOGRHHGZQLV-DHRITJCHSA-N -1 0 490.199 5.827 40 30 JKEBRM Cc1cc(N=NC(C)c2ccc(N)cc2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548670 555490532 /nfs/dbraw/zinc/49/05/32/555490532.db2.gz CAGBCYCCWNVAJS-OPEKNORGSA-N -1 0 491.187 5.101 40 30 JKEBRM Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)cc1C ZINC000020028439 555603885 /nfs/dbraw/zinc/60/38/85/555603885.db2.gz JGYDCAIHJGRPAB-RGVLZGJSSA-N -1 0 452.919 5.807 40 30 JKEBRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@@]34C)[C@@H]2[C@H]1C ZINC000014089765 555684733 /nfs/dbraw/zinc/68/47/33/555684733.db2.gz YIMHGPSYDOGBPI-TYAKMKSUSA-N -1 0 470.694 6.269 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1 ZINC000014185914 555727080 /nfs/dbraw/zinc/72/70/80/555727080.db2.gz DHAXGUGSCBJNBI-RWPZCVJISA-N -1 0 474.538 5.859 40 30 JKEBRM CCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccccc1 ZINC000022578408 555939068 /nfs/dbraw/zinc/93/90/68/555939068.db2.gz ZGBRUIKJFPOEGR-QPVYCHHJSA-N -1 0 466.946 6.312 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc(Cl)c4[O-])cc3)nc2c1 ZINC000022741250 555949244 /nfs/dbraw/zinc/94/92/44/555949244.db2.gz VUZGJPSSSKNHBQ-HWDKICEFSA-N -1 0 483.793 7.880 40 30 JKEBRM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1ccccc1OC(F)F ZINC000012537664 556010927 /nfs/dbraw/zinc/01/09/27/556010927.db2.gz KMPFCXJSQSUJCM-WYMPLXKRSA-N -1 0 496.879 5.096 40 30 JKEBRM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(OC(F)F)cc2)c(C)c1 ZINC000012566114 556063784 /nfs/dbraw/zinc/06/37/84/556063784.db2.gz FNMXZXUZWNOXNA-DHRITJCHSA-N -1 0 490.488 5.060 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000012869895 556120971 /nfs/dbraw/zinc/12/09/71/556120971.db2.gz ACWNTJJUZAIOLW-UHYWUVHCSA-N -1 0 498.748 7.660 40 30 biogenic JKEBRM CC(C)N1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000017167469 556230353 /nfs/dbraw/zinc/23/03/53/556230353.db2.gz GTDQASNLWZTGIS-HDKKRFQTSA-N -1 0 496.224 5.930 40 30 JKEBRM CCN(CC)c1ccc(/N=C2\C=C(C(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)c(C)c1 ZINC000017424522 556260764 /nfs/dbraw/zinc/26/07/64/556260764.db2.gz GJUYBWAJUGMBIT-GKPLWNPISA-N -1 0 481.552 5.422 40 30 JKEBRM [O-]c1c(Br)cc(CN=Nc2nc(-c3ccc(F)cc3)cs2)cc1Br ZINC000032109262 556418721 /nfs/dbraw/zinc/41/87/21/556418721.db2.gz IKBKFAASLSRXCE-SCDVKCJHSA-N -1 0 471.149 5.626 40 30 JKEBRM CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000032111961 556420819 /nfs/dbraw/zinc/42/08/19/556420819.db2.gz WTJCWKDFXTZASO-VULFUBBASA-N -1 0 451.910 5.890 40 30 JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@@]12C)C(=O)[O-] ZINC000514288113 560035473 /nfs/dbraw/zinc/03/54/73/560035473.db2.gz PIOPKGSSDJNWCL-AOPNPJJOSA-N -1 0 452.679 7.384 40 30 biogenic,in-vitro JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@]12C)C(=O)[O-] ZINC000514287796 560036013 /nfs/dbraw/zinc/03/60/13/560036013.db2.gz ANMSZKXWXLXXHA-VLWIFXFUSA-N -1 0 450.663 7.304 40 30 biogenic,in-vitro JKEBRM CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000245380072 560037227 /nfs/dbraw/zinc/03/72/27/560037227.db2.gz QGWDYPREORDRIT-VQKPHMRDSA-N -1 0 468.678 6.621 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@]32C)[C@@]1(C)CCC(=O)[O-] ZINC000040410807 563140681 /nfs/dbraw/zinc/14/06/81/563140681.db2.gz SITSHJMXTJRDSK-HPNZNPLMSA-N -1 0 458.727 7.790 40 30 biogenic,in-vitro JKEBRM N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000059109519 569602292 /nfs/dbraw/zinc/60/22/92/569602292.db2.gz ISIHJKFFLRNGEN-OEAKJJBVSA-N -1 0 452.514 5.196 40 30 JKEBRM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)c1 ZINC000059459450 569604086 /nfs/dbraw/zinc/60/40/86/569604086.db2.gz NMUWQWVALATJQH-JAIQZWGSSA-N -1 0 452.919 5.807 40 30 JKEBRM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)S1 ZINC000059459380 569604117 /nfs/dbraw/zinc/60/41/17/569604117.db2.gz WXQJIIFNUDSMGS-ZSOIEALJSA-N -1 0 468.170 5.117 40 30 JKEBRM CCCOc1ccc(C(F)(F)F)cc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000059475453 569604897 /nfs/dbraw/zinc/60/48/97/569604897.db2.gz SCBSQLJIIABRHQ-NUGSKGIGSA-N -1 0 481.106 6.475 40 30 JKEBRM COc1cc(/C=N/c2ccccc2C(=O)[O-])ccc1OC(=O)c1sc2ccccc2c1Cl ZINC000059500681 569606121 /nfs/dbraw/zinc/60/61/21/569606121.db2.gz WJMDRQNPVSBRPQ-LGJNPRDNSA-N -1 0 465.914 6.231 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)o1 ZINC000059566805 569606904 /nfs/dbraw/zinc/60/69/04/569606904.db2.gz YZYSCWWNJBBYFW-YVLHZVERSA-N -1 0 459.310 5.843 40 30 JKEBRM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)cc(Br)c1[O-] ZINC000059566835 569606928 /nfs/dbraw/zinc/60/69/28/569606928.db2.gz VZHSKWJPOCMWTB-XGICHPGQSA-N -1 0 478.582 6.007 40 30 JKEBRM N#CCOc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000059860222 569607811 /nfs/dbraw/zinc/60/78/11/569607811.db2.gz DUQYDBUOTVMTAF-ZVHZXABRSA-N -1 0 481.552 5.563 40 30 JKEBRM COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3ccc(C)cc3Br)o2)c1[N+](=O)[O-] ZINC000033401096 569625913 /nfs/dbraw/zinc/62/59/13/569625913.db2.gz RSVQTILEJQXXBI-QPJJXVBHSA-N -1 0 470.279 5.215 40 30 JKEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4cccc(Cl)c4Cl)o3)SC2=N)s1 ZINC000033797902 569635428 /nfs/dbraw/zinc/63/54/28/569635428.db2.gz IRGODGYMQSCMQS-YGYOWTAOSA-N -1 0 450.372 6.085 40 30 JKEBRM CCCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C)cc1C)c1ccccc1 ZINC000034901888 569670047 /nfs/dbraw/zinc/67/00/47/569670047.db2.gz MVADUYYQCUAWOP-LVWGJNHUSA-N -1 0 466.563 5.629 40 30 JKEBRM Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000035143631 569675633 /nfs/dbraw/zinc/67/56/33/569675633.db2.gz FEBHJQLBLDEVIZ-NCAUGAEKSA-N -1 0 462.497 5.592 40 30 JKEBRM CCCCCCCCCCCCCCCCCc1cccc(OCOCCOC)c1C(=O)[O-] ZINC000073293963 569704425 /nfs/dbraw/zinc/70/44/25/569704425.db2.gz JKQZMBTXYNWJGQ-UHFFFAOYSA-N -1 0 464.687 7.798 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656539 569705932 /nfs/dbraw/zinc/70/59/32/569705932.db2.gz SYRFNYZBQLETMQ-KIZKDISCSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656904 569705934 /nfs/dbraw/zinc/70/59/34/569705934.db2.gz JBUQUAKZBAJHDI-VEDQWSTJSA-N -1 0 472.566 5.896 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccccc2C#N)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656499 569705937 /nfs/dbraw/zinc/70/59/37/569705937.db2.gz BPKNZXICPQKWBY-BEJYLZJOSA-N -1 0 483.549 5.459 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657130 569705991 /nfs/dbraw/zinc/70/59/91/569705991.db2.gz TYCXUALDZKPQDS-SXVACTGTSA-N -1 0 473.337 6.185 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657159 569705999 /nfs/dbraw/zinc/70/59/99/569705999.db2.gz DYPUOSUFMCXEBK-XDRPALAXSA-N -1 0 472.566 5.896 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035669538 569706069 /nfs/dbraw/zinc/70/60/69/569706069.db2.gz GFOYKSLMZZGEEV-SXVACTGTSA-N -1 0 473.337 6.185 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035669444 569706132 /nfs/dbraw/zinc/70/61/32/569706132.db2.gz LSEIQLMICTVNJN-UHCYRAGWSA-N -1 0 452.919 5.922 40 30 JKEBRM Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)S2)c1 ZINC000083316678 569708567 /nfs/dbraw/zinc/70/85/67/569708567.db2.gz YYGCQRAPAPTGTB-PXNMLYILSA-N -1 0 496.224 5.294 40 30 JKEBRM CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)cc(Br)c3[O-])S2)cc1 ZINC000100194681 569755070 /nfs/dbraw/zinc/75/50/70/569755070.db2.gz VDBIIJOYEVSJPJ-OVCLIPMQSA-N -1 0 498.196 5.208 40 30 JKEBRM CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000100209583 569755448 /nfs/dbraw/zinc/75/54/48/569755448.db2.gz KYLVDYZUGBUKRU-XKJRVUDJSA-N -1 0 498.284 7.437 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)cc1 ZINC000100443934 569761278 /nfs/dbraw/zinc/76/12/78/569761278.db2.gz DHAXGUGSCBJNBI-MBTHVWNTSA-N -1 0 474.538 5.859 40 30 JKEBRM CCCCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100494980 569762267 /nfs/dbraw/zinc/76/22/67/569762267.db2.gz AWKNKRHWIOETRZ-UHFFFAOYSA-N -1 0 499.380 7.075 40 30 JKEBRM CCCCCCCCCCCCCCCCCC(=O)c1c2sc(=O)oc2c2ccccc2c1[O-] ZINC000100987633 569778690 /nfs/dbraw/zinc/77/86/90/569778690.db2.gz DHWHFDZCSDSBOB-UHFFFAOYSA-N -1 0 484.702 9.158 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OCC ZINC000101014689 569779211 /nfs/dbraw/zinc/77/92/11/569779211.db2.gz FQYCPXRJPWZITP-SAGAUJLNSA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OCC ZINC000101015157 569779316 /nfs/dbraw/zinc/77/93/16/569779316.db2.gz FCRSZSWBAMRKOA-GPNJXQOMSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])[C@@H](C)CC)C2=O)cc1 ZINC000101014825 569779356 /nfs/dbraw/zinc/77/93/56/569779356.db2.gz TVGBEGBNYIJFAJ-WVIDGMCCSA-N -1 0 463.665 6.126 40 30 JKEBRM C[C@@H]1CCc2c(C#N)c(/N=C\c3cc(Br)cc(Br)c3[O-])sc2C1 ZINC000101206649 569787069 /nfs/dbraw/zinc/78/70/69/569787069.db2.gz BVDSWUURBXTKSL-AIQNYSBSSA-N -1 0 454.187 5.726 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000101390830 569795975 /nfs/dbraw/zinc/79/59/75/569795975.db2.gz CWVTXSLBTSHHPQ-CPGAWNBRSA-N -1 0 479.569 6.725 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1ccc(N=Nc2ccccc2)cc1 ZINC000101493409 569799855 /nfs/dbraw/zinc/79/98/55/569799855.db2.gz LKLLKRJWYFNUDC-KKZBTGBTSA-N -1 0 465.542 6.416 40 30 JKEBRM CCCCC(=O)Nc1cccc(/N=C/c2cc(Br)cc(Br)c2[O-])c1 ZINC000038179874 569800204 /nfs/dbraw/zinc/80/02/04/569800204.db2.gz WIUFFDLOLPCTAQ-SRZZPIQSSA-N -1 0 454.162 5.797 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc(Cl)c4[O-])c3)nc2c1 ZINC000038180009 569800207 /nfs/dbraw/zinc/80/02/07/569800207.db2.gz YVIYSQBGLKDVHL-ZKJHFGPLSA-N -1 0 483.793 7.880 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1)c1cccc(Cl)c1 ZINC000038179862 569800257 /nfs/dbraw/zinc/80/02/57/569800257.db2.gz UYVGUHDBLIXNFN-STBIYBPSSA-N -1 0 485.927 6.548 40 30 JKEBRM 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/nfs/dbraw/zinc/05/71/80/570057180.db2.gz WJTLFLVLXXGTKX-CVKSISIWSA-N -1 0 488.547 5.153 40 30 JKEBRM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408875573 570061057 /nfs/dbraw/zinc/06/10/57/570061057.db2.gz KENFXLAVJSOKQX-DEWBJXMASA-N -1 0 450.560 5.333 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@@H]3C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408878493 570062215 /nfs/dbraw/zinc/06/22/15/570062215.db2.gz BKBSZNJBIYWEBG-GIYKLVIMSA-N -1 0 467.547 5.492 40 30 JKEBRM C=CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(Br)cc2C)C1=O ZINC000408895992 570067131 /nfs/dbraw/zinc/06/71/31/570067131.db2.gz GILXEWUQCPWGNM-ZHZULCJRSA-N -1 0 491.341 5.142 40 30 JKEBRM C=CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2ccc(OCCCC)cc2)C1=O ZINC000408900759 570068395 /nfs/dbraw/zinc/06/83/95/570068395.db2.gz UPKHTVWBXQFLGO-MOHJPFBDSA-N -1 0 470.525 5.250 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3cc(Br)cc(Br)c3[O-])C(=O)N2C)cc1 ZINC000408907058 570071137 /nfs/dbraw/zinc/07/11/37/570071137.db2.gz LIIQWKAZUBDLCR-NUFACVACSA-N -1 0 482.197 5.459 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1cc(C)ccc1C ZINC000408909046 570071828 /nfs/dbraw/zinc/07/18/28/570071828.db2.gz GGOAXEIMKMJAHW-LKDLRLLFSA-N -1 0 480.973 6.539 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(Br)cc2C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408909580 570072078 /nfs/dbraw/zinc/07/20/78/570072078.db2.gz HDUDDAUKFHLYSR-FMCGGJTJSA-N -1 0 470.279 5.081 40 30 JKEBRM CCCCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 ZINC000408910670 570072463 /nfs/dbraw/zinc/07/24/63/570072463.db2.gz HKLOLWCTLFMTJL-KIZKDISCSA-N -1 0 495.000 7.011 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408911461 570072942 /nfs/dbraw/zinc/07/29/42/570072942.db2.gz ZLFLKROJSFLSBD-QRMZZTKZSA-N -1 0 475.526 5.674 40 30 JKEBRM O=C([O-])c1cc(-c2ccc(/C=N\c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)o2)ccc1Cl ZINC000408912589 570073510 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/nfs/dbraw/zinc/07/56/44/570075644.db2.gz JJMOVRQDGJZBTB-AMQQTSRNSA-N -1 0 489.509 5.106 40 30 JKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)o1 ZINC000408917363 570075718 /nfs/dbraw/zinc/07/57/18/570075718.db2.gz RZOJCODHTHXQTF-RFPIQIMSSA-N -1 0 484.533 6.350 40 30 JKEBRM CCOc1cccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1O ZINC000408917642 570075887 /nfs/dbraw/zinc/07/58/87/570075887.db2.gz ZAZVLMGVWWAMOQ-AJFVATKSSA-N -1 0 474.538 5.293 40 30 JKEBRM COc1ccc(OC)c(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000408917636 570075909 /nfs/dbraw/zinc/07/59/09/570075909.db2.gz YWAZRXIZNWMXDW-LXIZZWGISA-N -1 0 474.538 5.206 40 30 JKEBRM N#CCn1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000408919626 570076646 /nfs/dbraw/zinc/07/66/46/570076646.db2.gz ZIYSCHTXWWFCBT-FZVXQAMESA-N -1 0 492.560 5.667 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(Cl)c1OCC ZINC000408930828 570079915 /nfs/dbraw/zinc/07/99/15/570079915.db2.gz COSVLCUGCMCAKP-XYFUTXSQSA-N -1 0 474.966 5.378 40 30 JKEBRM CC/N=C1/S/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)[O-])c3)c(OCC)c2)C(=O)N1CC ZINC000408931315 570080014 /nfs/dbraw/zinc/08/00/14/570080014.db2.gz JWVNJRMQKUUDBB-XXZJRBTDSA-N -1 0 488.993 5.328 40 30 JKEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408931255 570080064 /nfs/dbraw/zinc/08/00/64/570080064.db2.gz JCEIMZNPSKBQOC-LQKURTRISA-N -1 0 480.948 5.213 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)cc1 ZINC000408931404 570080108 /nfs/dbraw/zinc/08/01/08/570080108.db2.gz LFOKPTJKWAYECF-JVWAILMASA-N -1 0 495.373 5.314 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3ccccc3OC)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931605 570080128 /nfs/dbraw/zinc/08/01/28/570080128.db2.gz NUVZCOAAZRZJLP-WTTGCPTKSA-N -1 0 474.538 5.206 40 30 JKEBRM CC/N=C1/S/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C(=O)N1CC ZINC000408931915 570080352 /nfs/dbraw/zinc/08/03/52/570080352.db2.gz SAGSPACZGLTRKB-CMNMZUORSA-N -1 0 460.555 5.429 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Cl)c1 ZINC000408932248 570080442 /nfs/dbraw/zinc/08/04/42/570080442.db2.gz VDCDTFPMVWLWPY-JVWAILMASA-N -1 0 450.922 5.204 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C(=O)N2C)cccc1C(=O)[O-] ZINC000408936313 570081574 /nfs/dbraw/zinc/08/15/74/570081574.db2.gz PCUWHMKMRRZWJJ-PYDPJRFUSA-N -1 0 499.567 6.069 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408937600 570081893 /nfs/dbraw/zinc/08/18/93/570081893.db2.gz GZEFQJHOQWXKRX-NHDPSOOVSA-N -1 0 465.962 5.646 40 30 JKEBRM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408939993 570082404 /nfs/dbraw/zinc/08/24/04/570082404.db2.gz TUGUMAYCNQWACA-MJJQYWGISA-N -1 0 455.514 6.276 40 30 JKEBRM Cc1cc(/C=N\c2ccccc2I)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408940992 570082548 /nfs/dbraw/zinc/08/25/48/570082548.db2.gz JFRXMHRQECZSMC-KSEXSDGBSA-N -1 0 478.717 5.801 40 30 JKEBRM Cc1cc(/C=N\c2cccc(I)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408941792 570082862 /nfs/dbraw/zinc/08/28/62/570082862.db2.gz KICOCISWYFBUAS-KSEXSDGBSA-N -1 0 478.717 5.801 40 30 JKEBRM COCCCN1C(=O)/C(=C/c2cc(Cl)cc(Br)c2[O-])S/C1=N\c1ccccc1 ZINC000408943853 570083183 /nfs/dbraw/zinc/08/31/83/570083183.db2.gz ZFEFZKHFUCNGCJ-NKHYKUCGSA-N -1 0 481.799 5.449 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408945292 570083381 /nfs/dbraw/zinc/08/33/81/570083381.db2.gz NWIXSBMLCRGLSM-NHDPSOOVSA-N -1 0 465.962 5.646 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408945243 570083402 /nfs/dbraw/zinc/08/34/02/570083402.db2.gz NJJKGFSUDZMEPH-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)cc2C)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408946496 570083626 /nfs/dbraw/zinc/08/36/26/570083626.db2.gz OXSXPEVIRZUVIE-MYKKPKGFSA-N -1 0 492.744 6.109 40 30 JKEBRM Cc1cc(/C=N/c2ccc(Br)c(Cl)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408949890 570084016 /nfs/dbraw/zinc/08/40/16/570084016.db2.gz SNCGJRLTGGVEBH-YSURURNPSA-N -1 0 466.162 6.612 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)o1 ZINC000408960723 570085705 /nfs/dbraw/zinc/08/57/05/570085705.db2.gz ICPPZRPWUJXVRI-SBZDMIGCSA-N -1 0 494.572 6.757 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)o1 ZINC000408960766 570085788 /nfs/dbraw/zinc/08/57/88/570085788.db2.gz ISBCAMISNACKJV-NLIPKUAKSA-N -1 0 484.533 6.350 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccc(OC)cc1 ZINC000408962444 570086339 /nfs/dbraw/zinc/08/63/39/570086339.db2.gz SDWSLYOTWKFWHB-OTGOLFGCSA-N -1 0 462.527 5.586 40 30 JKEBRM CCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccccc1 ZINC000408962964 570086673 /nfs/dbraw/zinc/08/66/73/570086673.db2.gz WLJQDJXJSGWNSU-MLSYBWHESA-N -1 0 460.555 6.357 40 30 JKEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)o1 ZINC000408963836 570086856 /nfs/dbraw/zinc/08/68/56/570086856.db2.gz POVZBYGUEXERIM-VCHYOVAHSA-N -1 0 473.337 6.152 40 30 JKEBRM CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3cc(C(=O)[O-])ccc3C)N(C)C2=O)c1C ZINC000408965883 570087337 /nfs/dbraw/zinc/08/73/37/570087337.db2.gz JQAHOKXJKWCYGN-NLIPKUAKSA-N -1 0 473.598 5.897 40 30 JKEBRM COc1cc(/C=N\c2ccc(Br)cc2C)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408966133 570087489 /nfs/dbraw/zinc/08/74/89/570087489.db2.gz LMZSOTLBIMKPBB-MXAYSNPKSA-N -1 0 454.320 5.794 40 30 JKEBRM COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)ccc1OCC(=O)[O-] ZINC000408974463 570089306 /nfs/dbraw/zinc/08/93/06/570089306.db2.gz ZKYPFYUUIZNARR-LQKURTRISA-N -1 0 492.597 5.882 40 30 JKEBRM O=C([O-])c1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)cc1 ZINC000408991080 570094058 /nfs/dbraw/zinc/09/40/58/570094058.db2.gz MPQOGNAYNLLFHY-BOPFTXTBSA-N -1 0 479.564 5.630 40 30 JKEBRM 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/nfs/dbraw/zinc/16/41/39/570164139.db2.gz XAPZMVZLMBTGTF-NXVVXOECSA-N -1 0 487.515 5.678 40 30 JKEBRM CC(C)/N=C1\S/C(=C/c2c(OCc3ccc(C(=O)[O-])cc3)ccc3ccccc32)C(=O)N1C(C)C ZINC000409200822 570165274 /nfs/dbraw/zinc/16/52/74/570165274.db2.gz JGWPZBBHUSDEIK-GKKIUYLVSA-N -1 0 488.609 6.206 40 30 JKEBRM Cc1ccc(Cl)cc1/N=C/c1cc(Br)c(OCC(=O)[O-])c(Br)c1 ZINC000409201326 570165396 /nfs/dbraw/zinc/16/53/96/570165396.db2.gz LOMRENAAZMAPHV-IFRROFPPSA-N -1 0 461.537 5.387 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409202936 570166167 /nfs/dbraw/zinc/16/61/67/570166167.db2.gz VGCNUIBCISVLJP-NDENLUEZSA-N -1 0 451.935 5.337 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409210394 570169404 /nfs/dbraw/zinc/16/94/04/570169404.db2.gz JHOGBJSOBQLFPN-NHDPSOOVSA-N -1 0 465.962 5.646 40 30 JKEBRM CCOc1ccc(/N=C/c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(OCC)c2)cc1 ZINC000409211057 570169794 /nfs/dbraw/zinc/16/97/94/570169794.db2.gz KGROSEKNEJBQFA-JFLMPSFJSA-N -1 0 453.922 6.165 40 30 JKEBRM Cc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409211038 570169813 /nfs/dbraw/zinc/16/98/13/570169813.db2.gz LXHGFSRXJDBKRL-JVWAILMASA-N -1 0 471.538 6.602 40 30 JKEBRM CCc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1 ZINC000409213273 570171014 /nfs/dbraw/zinc/17/10/14/570171014.db2.gz UBMVFSGHUYOTHY-VULFUBBASA-N -1 0 468.347 6.048 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(Cl)cc2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000409213837 570171261 /nfs/dbraw/zinc/17/12/61/570171261.db2.gz UVYMOQWHGGMVIR-STBIYBPSSA-N -1 0 457.913 7.160 40 30 JKEBRM CCOc1cc(/C=N/c2ccc(CC)cc2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409214074 570171401 /nfs/dbraw/zinc/17/14/01/570171401.db2.gz XSEQHEPJSZNHHE-JFLMPSFJSA-N -1 0 482.374 6.438 40 30 JKEBRM CC(C)/N=C1\S/C(=C/c2cc(Br)cc(Br)c2[O-])C(=O)N1C(C)C ZINC000409216018 570172459 /nfs/dbraw/zinc/17/24/59/570172459.db2.gz DARHBTLDDKOQHW-GEHGQZCVSA-N -1 0 462.207 5.006 40 30 JKEBRM 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ZINC000408530251 570187474 /nfs/dbraw/zinc/18/74/74/570187474.db2.gz LOXBDZDHXFCGGH-QPEQYQDCSA-N -1 0 488.588 5.462 40 30 JKEBRM COc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N=Nc4ccc(C)cc4)cc3)C2=O)c1 ZINC000408530336 570187726 /nfs/dbraw/zinc/18/77/26/570187726.db2.gz FAPWDVCCLRQSCA-HSGJDDQRSA-N -1 0 455.474 5.021 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408531947 570188297 /nfs/dbraw/zinc/18/82/97/570188297.db2.gz MXBFAQYPZOZBSD-WTTGCPTKSA-N -1 0 489.553 6.125 40 30 JKEBRM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000408534246 570189333 /nfs/dbraw/zinc/18/93/33/570189333.db2.gz PWBMFOVMPVIYTA-BOPFTXTBSA-N -1 0 455.381 5.288 40 30 JKEBRM Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1ccc(OCC(=O)[O-])cc1 ZINC000409278898 570190515 /nfs/dbraw/zinc/19/05/15/570190515.db2.gz HBJHBSBWUOEKPB-UHFFFAOYSA-N -1 0 498.583 5.197 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000408537724 570190900 /nfs/dbraw/zinc/19/09/00/570190900.db2.gz HBCNNRHQAHIHAZ-LTGZKZEYSA-N -1 0 472.944 5.885 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1 ZINC000408538633 570190999 /nfs/dbraw/zinc/19/09/99/570190999.db2.gz AUMYHCPHFRJECW-CJLVFECKSA-N -1 0 468.981 6.054 40 30 JKEBRM CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000408540192 570191383 /nfs/dbraw/zinc/19/13/83/570191383.db2.gz OJTZQXKREDAYJY-RGEXLXHISA-N -1 0 489.399 6.399 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OCC)cc2)C1=O ZINC000408539675 570191393 /nfs/dbraw/zinc/19/13/93/570191393.db2.gz XYTINAWLBAHQRU-PTGBLXJZSA-N -1 0 499.007 6.144 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(Oc4ccccc4Cl)cc3)c3ccccc32)o1 ZINC000408542065 570191718 /nfs/dbraw/zinc/19/17/18/570191718.db2.gz JVDMHAATHHNIPB-WKULSOCRSA-N -1 0 470.912 7.177 40 30 JKEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c([O-])c(Br)c1 ZINC000409285645 570192463 /nfs/dbraw/zinc/19/24/63/570192463.db2.gz 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SPSTXMUSQUOIPG-UHFFFAOYSA-N -1 0 468.557 5.432 40 30 JKEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409302495 570197115 /nfs/dbraw/zinc/19/71/15/570197115.db2.gz IYVNPKXUTRBHQO-UHFFFAOYSA-N -1 0 455.139 5.006 40 30 JKEBRM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(Cl)c([O-])c(Cl)c3)cc21 ZINC000409308943 570198824 /nfs/dbraw/zinc/19/88/24/570198824.db2.gz ZLSSBUULQNYGQZ-UHFFFAOYSA-N -1 0 480.307 5.713 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409317720 570200529 /nfs/dbraw/zinc/20/05/29/570200529.db2.gz RXTMARULSVTDAM-CABCVRRESA-N -1 0 495.377 5.155 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253500843 291531212 /nfs/dbraw/zinc/53/12/12/291531212.db2.gz PFCVZKFJHRCLCC-XJQPEGQESA-N -1 0 472.710 6.060 40 30 biogenic,in-vitro JKEBRM Cc1c(Cl)c(C)c([N+](=O)[O-])c([O-])c1/C=N/c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 ZINC000003066605 194223838 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CAFZSEHENUZSSZ-CHHVJCJISA-N -1 0 482.197 5.426 40 30 JKEBRM COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059678653 195411660 /nfs/dbraw/zinc/41/16/60/195411660.db2.gz NJFXAUCQEPIGIY-VUTHCHCSSA-N -1 0 452.510 6.145 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408851037 195489600 /nfs/dbraw/zinc/48/96/00/195489600.db2.gz UVLFDSPBTDMUQJ-NHDPSOOVSA-N -1 0 465.962 5.646 40 30 JKEBRM CN(C)c1ccc(/C=C/C=C2/S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000096006180 129951957 /nfs/dbraw/zinc/95/19/57/129951957.db2.gz CDSVYHLVHOHWFP-APKVYARASA-N -1 0 483.593 5.811 40 30 JKEBRM C/C(=N\OC(=O)N(Cc1ccc(Br)cc1)c1ccccc1C(=O)[O-])c1cccs1 ZINC000033622873 518469245 /nfs/dbraw/zinc/46/92/45/518469245.db2.gz MVGORXFMHFREQW-OEAKJJBVSA-N -1 0 473.348 5.776 40 30 JKEBRM C=CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1OCC ZINC000035669506 519004548 /nfs/dbraw/zinc/00/45/48/519004548.db2.gz QSPBKBOTUAPDCN-JEPJVFCJSA-N -1 0 472.950 5.236 40 30 JKEBRM CC(C)=CCOc1ccc(/C=C\C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)[O-])cc1 ZINC000011616657 519439844 /nfs/dbraw/zinc/43/98/44/519439844.db2.gz GFWRVVCDTLRWPK-GHXNOFRVSA-N -1 0 450.531 5.736 40 30 world JKEBRM CC1(C)C(=O)CC[C@]2(C)[C@H]1CC[C@@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@@]21C ZINC000006232720 520240322 /nfs/dbraw/zinc/24/03/22/520240322.db2.gz QGWDYPREORDRIT-UUCXGTFLSA-N -1 0 468.678 6.621 40 30 JKEBRM CCOc1cc(C=NNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCC(=O)[O-] ZINC000033676997 520646063 /nfs/dbraw/zinc/64/60/63/520646063.db2.gz MHAAMBITAIOOSA-WNFQYIGGSA-N -1 0 462.127 5.064 40 30 JKEBRM CC1(C)[C@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@]1(C)C(=O)[O-] ZINC000020551660 520648290 /nfs/dbraw/zinc/64/82/90/520648290.db2.gz CDDDKEJJDCTFII-HQUHOLMRSA-N -1 0 457.368 5.665 40 30 JKEBRM CCOc1cc(Br)cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1O ZINC000003139230 520652232 /nfs/dbraw/zinc/65/22/32/520652232.db2.gz BIJQXZJIXUOTNQ-WYMPLXKRSA-N -1 0 453.292 5.818 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1[O-] ZINC000003035807 520786969 /nfs/dbraw/zinc/78/69/69/520786969.db2.gz LCSYOOYIAASGOM-OPEKNORGSA-N -1 0 472.284 6.565 40 30 JKEBRM CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1 ZINC000008780968 520858506 /nfs/dbraw/zinc/85/85/06/520858506.db2.gz QOHMQANYGXUCIY-HAHDFKILSA-N -1 0 474.538 5.254 40 30 JKEBRM Cc1[n-]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1N=Nc1c(Cl)cc(Cl)cc1Cl ZINC000016161033 520891484 /nfs/dbraw/zinc/89/14/84/520891484.db2.gz QDXGWLIFGGHKCS-QRVIBDJDSA-N -1 0 484.985 6.798 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1cccc(Br)c1 ZINC000012403914 520899098 /nfs/dbraw/zinc/89/90/98/520899098.db2.gz FZNDPTGZKDQUDJ-ULJHMMPZSA-N -1 0 474.771 5.417 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(Cl)c(Cl)c1 ZINC000012403905 520899548 /nfs/dbraw/zinc/89/95/48/520899548.db2.gz FNBCYZQKUGAVDH-UQQQWYQISA-N -1 0 464.765 5.961 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccc(C)cc1 ZINC000035656714 521969384 /nfs/dbraw/zinc/96/93/84/521969384.db2.gz XYXHPWMVVSXIEJ-ZKEFIBFISA-N -1 0 488.565 5.515 40 30 JKEBRM COc1cc(Br)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c([O-])c2)c1O ZINC000016194959 522026198 /nfs/dbraw/zinc/02/61/98/522026198.db2.gz WMDZAWGEUNFVDH-FOKLQQMPSA-N -1 0 455.333 5.896 40 30 JKEBRM COc1cc(Br)cc(/C=N/c2ccc(-c3nc4cc(C)ccc4o3)c([O-])c2)c1O ZINC000012462625 522027182 /nfs/dbraw/zinc/02/71/82/522027182.db2.gz ZZRHBNAOQBUWSL-BHGWPJFGSA-N -1 0 453.292 5.736 40 30 JKEBRM COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)c2C#N)cc1 ZINC000002061337 523086081 /nfs/dbraw/zinc/08/60/81/523086081.db2.gz KWZOOYNLKKPBEN-UHFFFAOYSA-N -1 0 495.560 5.725 40 30 JKEBRM COc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1Br ZINC000016226565 523467084 /nfs/dbraw/zinc/46/70/84/523467084.db2.gz OZJGVVFONIJLJC-CNHKJKLMSA-N -1 0 463.951 5.439 40 30 JKEBRM CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Br)c3)S2)cc1 ZINC000012413229 523875533 /nfs/dbraw/zinc/87/55/33/523875533.db2.gz OPBZTNRQBVKQNJ-SXGWCWSVSA-N -1 0 495.782 5.020 40 30 JKEBRM Cc1cc(C)cc(-c2nc3cc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])ccc3o2)c1 ZINC000003033612 524355037 /nfs/dbraw/zinc/35/50/37/524355037.db2.gz ULOMHQGUTRZMFH-BHGWPJFGSA-N -1 0 466.291 6.239 40 30 JKEBRM COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])cc3s2)cc1 ZINC000016217119 524508904 /nfs/dbraw/zinc/50/89/04/524508904.db2.gz RSUKROXDAWTNPB-WYMPLXKRSA-N -1 0 494.554 5.400 40 30 JKEBRM Cc1ccc(COc2ccccc2/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1 ZINC000035656262 524630218 /nfs/dbraw/zinc/63/02/18/524630218.db2.gz GGEULHZXAWJNLX-LXIZZWGISA-N -1 0 458.539 5.506 40 30 JKEBRM Cc1cc2nc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])cc3)oc2cc1C ZINC000003162833 525665398 /nfs/dbraw/zinc/66/53/98/525665398.db2.gz HQZBDBYXDRZXDB-BHGWPJFGSA-N -1 0 466.291 6.239 40 30 JKEBRM Cc1cc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000032111919 526099260 /nfs/dbraw/zinc/09/92/60/526099260.db2.gz RYHZDTAEFQTBDO-BRJLIKDPSA-N -1 0 494.301 6.120 40 30 JKEBRM [O-]c1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1Br ZINC000009195071 526322904 /nfs/dbraw/zinc/32/29/04/526322904.db2.gz UFTBIWANGOAEQJ-KPSZGOFPSA-N -1 0 452.961 5.348 40 30 JKEBRM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000032115215 526324595 /nfs/dbraw/zinc/32/45/95/526324595.db2.gz ZMALSNXRFNCMAL-MWRNPHMMSA-N -1 0 498.110 7.299 40 30 JKEBRM [O-]c1ccc(/N=C/c2ccc(-c3cccc(Br)c3)o2)cc1-c1nc2ccccc2s1 ZINC000003211260 526341929 /nfs/dbraw/zinc/34/19/29/526341929.db2.gz IBWPOHOEHSDDDR-VULFUBBASA-N -1 0 475.367 7.442 40 30 JKEBRM O=C([O-])c1cc(NN=Cc2cc(Br)ccc2OCc2ccccc2F)ccc1Cl ZINC000009234339 526347345 /nfs/dbraw/zinc/34/73/45/526347345.db2.gz FFZJWUOXBXKKBP-OPEKNORGSA-N -1 0 477.717 5.965 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N/c2ccccc2I)cc1 ZINC000016449092 526369121 /nfs/dbraw/zinc/36/91/21/526369121.db2.gz RUCRXAMWQPTHHK-YDZHTSKRSA-N -1 0 457.267 5.319 40 30 JKEBRM O=C1c2ccccc2-c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc21 ZINC000011566408 527127155 /nfs/dbraw/zinc/12/71/55/527127155.db2.gz ZMOOHCKCVFFPFQ-AUEPDCJTSA-N -1 0 457.121 5.879 40 30 JKEBRM O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1 ZINC000016952934 527258319 /nfs/dbraw/zinc/25/83/19/527258319.db2.gz DSDRMJOMAMMMJE-JVWAILMASA-N -1 0 472.595 5.698 40 30 JKEBRM O=c1oc2ccccc2cc1-c1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1 ZINC000003140556 527499656 /nfs/dbraw/zinc/49/96/56/527499656.db2.gz XDVPUTBGTDPXOV-BRJLIKDPSA-N -1 0 454.707 6.332 40 30 JKEBRM CCCCCCCCCCCCOS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000103651288 534983500 /nfs/dbraw/zinc/98/35/00/534983500.db2.gz NJGPTZOMDGIQOF-UHFFFAOYSA-N -1 0 498.663 6.352 40 30 JKEBRM CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000102312654 534984227 /nfs/dbraw/zinc/98/42/27/534984227.db2.gz XBKSZYXMIXCUOY-JZKNXDQKSA-N -1 0 474.693 9.023 40 30 JKEBRM [O-]c1c(Br)cc(/C=N/c2c(-c3ccco3)nc3ccccn32)cc1Br ZINC000000663045 553740234 /nfs/dbraw/zinc/74/02/34/553740234.db2.gz CTEDYWHFJQHLCU-UFFVCSGVSA-N -1 0 461.113 5.576 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253590120 574421547 /nfs/dbraw/zinc/42/15/47/574421547.db2.gz QGJZLNKBHJESQX-JJBCODRVSA-N -1 0 456.711 7.090 40 30 endogenous,in-man JKEBRM COc1ccc(-c2nc3cc(/N=C/c4cc(Cl)cc(Cl)c4[O-])ccc3o2)cc1Br ZINC000002071389 554022121 /nfs/dbraw/zinc/02/21/21/554022121.db2.gz GYQFPEZHRULFQQ-KIBLKLHPSA-N -1 0 492.156 7.029 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1 ZINC000008934999 554829586 /nfs/dbraw/zinc/82/95/86/554829586.db2.gz YJBYTSBIRYUUQU-AUEPDCJTSA-N -1 0 456.227 5.761 40 30 JKEBRM [O-]c1c(Cl)cc(Cl)cc1CN=Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1 ZINC000013371235 555392020 /nfs/dbraw/zinc/39/20/20/555392020.db2.gz MILGSYZECZAWSZ-RPPGKUMJSA-N -1 0 474.800 7.589 40 30 JKEBRM [O-]c1c(Br)cc(Br)cc1C=NN=c1nc[nH]c2sc3c(c21)CCCC3 ZINC000013477077 555403179 /nfs/dbraw/zinc/40/31/79/555403179.db2.gz WFYVRHKTDQLOLB-QPJQQBGISA-N -1 0 482.201 5.247 40 30 JKEBRM O=C(Nc1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1)c1ccccc1Cl ZINC000013477168 555403191 /nfs/dbraw/zinc/40/31/91/555403191.db2.gz PJZPBTGUFYARQE-FOKLQQMPSA-N -1 0 474.698 5.719 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1 ZINC000022708344 555944778 /nfs/dbraw/zinc/94/47/78/555944778.db2.gz RZFDMSQLAYEHFY-BDOZFWBASA-N -1 0 472.566 6.582 40 30 JKEBRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 ZINC000012584746 556082345 /nfs/dbraw/zinc/08/23/45/556082345.db2.gz CXKWNELZLHOZTC-FSJBWODESA-N -1 0 495.344 5.157 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1)c1ccc(Cl)cc1Cl ZINC000016428517 556138850 /nfs/dbraw/zinc/13/88/50/556138850.db2.gz DUPHFHCWSSSZHP-YSURURNPSA-N -1 0 464.692 6.264 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000016610603 556146436 /nfs/dbraw/zinc/14/64/36/556146436.db2.gz AWXCUMAFADKZCQ-HWDKICEFSA-N -1 0 483.793 7.880 40 30 JKEBRM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000016637034 556148788 /nfs/dbraw/zinc/14/87/88/556148788.db2.gz SELYLLAXXBCFJO-MZJWZYIUSA-N -1 0 486.355 6.687 40 30 JKEBRM C=CCn1c(COc2cc(C)ccc2C(C)(C)C)nnc1Sc1c(C(=O)[O-])cccc1[N+](=O)[O-] ZINC000026510041 556255422 /nfs/dbraw/zinc/25/54/22/556255422.db2.gz MOCWPTDTVYZZMP-UHFFFAOYSA-N -1 0 482.562 5.407 40 30 JKEBRM CCc1ccc2oc(-c3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3[O-])nc2c1 ZINC000018085697 556285615 /nfs/dbraw/zinc/28/56/15/556285615.db2.gz UFSQRFUYYVJVES-WYMPLXKRSA-N -1 0 466.291 6.184 40 30 JKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1 ZINC000018124911 556291625 /nfs/dbraw/zinc/29/16/25/556291625.db2.gz ZPHAICVFCDDZKO-ULPWCQAASA-N -1 0 465.302 7.031 40 30 JKEBRM Fc1ccc(C=Nn2c(=S)[n-]nc2-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1 ZINC000013115375 556322378 /nfs/dbraw/zinc/32/23/78/556322378.db2.gz RZPZNAYKINUTAJ-KIBLKLHPSA-N -1 0 466.851 5.487 40 30 JKEBRM C=CCc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000028630571 556337937 /nfs/dbraw/zinc/33/79/37/556337937.db2.gz WIRYKTUZYWQACV-YSMPRRRNSA-N -1 0 461.474 5.055 40 30 JKEBRM C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1 ZINC000031165537 556393324 /nfs/dbraw/zinc/39/33/24/556393324.db2.gz MEUCDRGPRSOAHE-BRUCSKOJSA-N -1 0 452.591 5.976 40 30 biogenic,in-vitro JKEBRM O=[N+]([O-])c1ccc(-c2csc(N=NCc3cc(Br)c([O-])c(Br)c3)n2)cc1 ZINC000031854471 556409078 /nfs/dbraw/zinc/40/90/78/556409078.db2.gz GOSJTPMWDACDSL-GXHLCREISA-N -1 0 498.156 5.395 40 30 JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC=C1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)[O-] ZINC000514287795 560035982 /nfs/dbraw/zinc/03/59/82/560035982.db2.gz ANMSZKXWXLXXHA-NIQKYZHISA-N -1 0 450.663 7.304 40 30 biogenic,in-vitro JKEBRM CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C ZINC000100043043 560053776 /nfs/dbraw/zinc/05/37/76/560053776.db2.gz MPDGHEJMBKOTSU-CMZPMQISSA-N -1 0 470.694 6.413 40 30 biogenic,in-vitro JKEBRM CCCCCCCCCCC=C1C(=O)C(=Nc2ccccc2C)C=C([O-])C1Nc1ccccc1C ZINC000085340938 560076143 /nfs/dbraw/zinc/07/61/43/560076143.db2.gz XPYRVYRHMHSOOU-KAKUTVRFSA-N -1 0 472.673 9.337 40 30 biogenic,in-vitro JKEBRM Cc1[nH]c2ccccc2c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000008685997 562952660 /nfs/dbraw/zinc/95/26/60/562952660.db2.gz JAEGHSISQRDZBJ-ZMOGYAJESA-N -1 0 483.937 5.285 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(Nc4ccccc4)[nH]c(N4CCCCC4)n3)o2)c1 ZINC000049807400 563204188 /nfs/dbraw/zinc/20/41/88/563204188.db2.gz MVHUREKCOUQQQP-WPWMEQJKSA-N -1 0 483.532 5.010 40 30 JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000059109487 569602300 /nfs/dbraw/zinc/60/23/00/569602300.db2.gz CNVPDWZGPHQXKM-FYJGNVAPSA-N -1 0 484.581 5.408 40 30 JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000059109488 569602342 /nfs/dbraw/zinc/60/23/42/569602342.db2.gz WFHDENVCRKNKDK-RGVLZGJSSA-N -1 0 458.543 5.146 40 30 JKEBRM COC(=O)c1cc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)ccc1Cl ZINC000059302021 569602794 /nfs/dbraw/zinc/60/27/94/569602794.db2.gz DHYOXTUNDKVJCG-LGJNPRDNSA-N -1 0 453.878 5.163 40 30 JKEBRM O=C([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)cc1 ZINC000059427600 569603633 /nfs/dbraw/zinc/60/36/33/569603633.db2.gz LBGOEMREWNGKQP-AJBULDERSA-N -1 0 487.515 7.168 40 30 JKEBRM Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(Br)cc(Br)c2[O-])S1 ZINC000059459376 569604075 /nfs/dbraw/zinc/60/40/75/569604075.db2.gz BRSCJYLBDKJPMN-AUWJEWJLSA-N -1 0 468.170 5.117 40 30 JKEBRM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3O)S2)c1 ZINC000059459430 569604080 /nfs/dbraw/zinc/60/40/80/569604080.db2.gz ZKMPXUDRKNTHHN-QPEQYQDCSA-N -1 0 498.196 5.131 40 30 JKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nc(SCc4c(Cl)cccc4Cl)sc3c2)c1 ZINC000059461272 569604188 /nfs/dbraw/zinc/60/41/88/569604188.db2.gz NWGYJKKQHMPJMA-YSURURNPSA-N -1 0 490.393 7.260 40 30 JKEBRM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2s1)NC[C@H]1CCCO1 ZINC000059474840 569604602 /nfs/dbraw/zinc/60/46/02/569604602.db2.gz HQVWQCJJDQUAOQ-ZKWOTWPISA-N -1 0 496.441 5.447 40 30 JKEBRM COc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4ccc([O-])c([N+](=O)[O-])c4)cc3s2)cc1 ZINC000059483395 569604930 /nfs/dbraw/zinc/60/49/30/569604930.db2.gz MAUARIQDUFKKQF-WYMPLXKRSA-N -1 0 494.554 5.400 40 30 JKEBRM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000059566884 569606953 /nfs/dbraw/zinc/60/69/53/569606953.db2.gz FLEUOGBYZAWUGM-MFOYZWKCSA-N -1 0 476.297 5.759 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc(C)c([N+](=O)[O-])c1 ZINC000059597502 569607189 /nfs/dbraw/zinc/60/71/89/569607189.db2.gz AKEKIJOAUJCGRO-XTGQUXNZSA-N -1 0 490.541 5.243 40 30 JKEBRM CCCCCCCCCCCCOc1ccc(/N=C/c2ccc(C(=O)[O-])cc2)cc1Br ZINC000059663992 569607307 /nfs/dbraw/zinc/60/73/07/569607307.db2.gz HOEHZZYKLBZOCH-VFCFBJKWSA-N -1 0 488.466 8.198 40 30 JKEBRM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1OC ZINC000059861714 569607974 /nfs/dbraw/zinc/60/79/74/569607974.db2.gz NVYQHPGISOKYRH-MHWRWJLKSA-N -1 0 485.334 5.146 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000033925841 569637736 /nfs/dbraw/zinc/63/77/36/569637736.db2.gz GSDSUGQVWJDDHF-LKDLRLLFSA-N -1 0 462.502 5.337 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C\c3ccccc3OCC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000034106008 569639555 /nfs/dbraw/zinc/63/95/55/569639555.db2.gz RQTDRKHYZSVVJJ-WTTGCPTKSA-N -1 0 458.539 5.575 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657111 569705929 /nfs/dbraw/zinc/70/59/29/569705929.db2.gz UNLRXPBAKKGNMA-WSCLTDIXSA-N -1 0 476.529 5.727 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656611 569705930 /nfs/dbraw/zinc/70/59/30/569705930.db2.gz NSSOTXGFSXZAFI-VEDQWSTJSA-N -1 0 472.566 5.896 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656553 569705938 /nfs/dbraw/zinc/70/59/38/569705938.db2.gz KTFZMRWXZUIFTC-KIZKDISCSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656815 569705949 /nfs/dbraw/zinc/70/59/49/569705949.db2.gz HBIPGYCSLBVQOL-XDRPALAXSA-N -1 0 488.565 5.596 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656829 569705967 /nfs/dbraw/zinc/70/59/67/569705967.db2.gz DFVRRYUTPZZJAS-VEDQWSTJSA-N -1 0 472.566 5.896 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656389 569705997 /nfs/dbraw/zinc/70/59/97/569705997.db2.gz DZXIJJLWDKLPJF-FXDVSAFYSA-N -1 0 487.364 6.576 40 30 JKEBRM Cc1cc(C)cc(C/N=C2\NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)S2)c1 ZINC000083316865 569708607 /nfs/dbraw/zinc/70/86/07/569708607.db2.gz OIVWMVZXBWDRRB-NHDPSOOVSA-N -1 0 466.946 5.675 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(Br)cc1 ZINC000100184247 569754895 /nfs/dbraw/zinc/75/48/95/569754895.db2.gz XOFPBBFNPNVQNK-REZTVBANSA-N -1 0 480.925 5.272 40 30 JKEBRM CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cccc(Cl)c1[O-] ZINC000100209587 569755404 /nfs/dbraw/zinc/75/54/04/569755404.db2.gz JPHYTTNMKVVVOC-XODNFHPESA-N -1 0 463.839 6.784 40 30 JKEBRM CCN(CC)c1ccc(/N=C2/C=C(C(=O)Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)c(C)c1 ZINC000100322814 569757378 /nfs/dbraw/zinc/75/73/78/569757378.db2.gz GJUYBWAJUGMBIT-ZXPTYKNPSA-N -1 0 481.552 5.422 40 30 JKEBRM O=C([O-])c1ccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1 ZINC000100444147 569761260 /nfs/dbraw/zinc/76/12/60/569761260.db2.gz KQTLIMYWKGMDCA-UZWMFBFFSA-N -1 0 476.963 7.914 40 30 JKEBRM O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4cc(Cl)ccc4Cl)sc3c2)ccc1[O-] ZINC000100455391 569761515 /nfs/dbraw/zinc/76/15/15/569761515.db2.gz RPAATMOOYPFXGG-YSURURNPSA-N -1 0 490.393 7.260 40 30 JKEBRM O=C(CSc1nc2ccc(N=Cc3ccc([O-])c([N+](=O)[O-])c3)cc2s1)c1ccc(F)cc1 ZINC000100455378 569761519 /nfs/dbraw/zinc/76/15/19/569761519.db2.gz LOAFGCSEBVVRHV-BHGWPJFGSA-N -1 0 467.503 5.775 40 30 JKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nc(SCc4ccc(F)c5ccccc45)sc3c2)c1 ZINC000100457693 569761533 /nfs/dbraw/zinc/76/15/33/569761533.db2.gz HNPJMVPILJUVQU-UVHMKAGCSA-N -1 0 489.553 7.245 40 30 JKEBRM CCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100494978 569762134 /nfs/dbraw/zinc/76/21/34/569762134.db2.gz SHEAHHZAOVFJEM-UHFFFAOYSA-N -1 0 471.326 6.295 40 30 JKEBRM O=C([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 ZINC000100668167 569766468 /nfs/dbraw/zinc/76/64/68/569766468.db2.gz ZTUHDPVTXNHNFN-RTTLUNEESA-N -1 0 474.524 6.340 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927828 569776161 /nfs/dbraw/zinc/77/61/61/569776161.db2.gz MOZVUXBJHPPCEH-SILRWXEESA-N -1 0 496.947 5.990 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccccc1F ZINC000100927199 569776162 /nfs/dbraw/zinc/77/61/62/569776162.db2.gz FLQFUWJKMNGSEJ-LUAXBZEPSA-N -1 0 492.528 5.345 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1cccc(F)c1 ZINC000100936405 569776592 /nfs/dbraw/zinc/77/65/92/569776592.db2.gz RMKYSUVGKWUYIC-LUAXBZEPSA-N -1 0 492.528 5.345 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(F)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100939519 569776844 /nfs/dbraw/zinc/77/68/44/569776844.db2.gz NVYGIOODLNHXIS-ZQQCWGMFSA-N -1 0 462.502 5.337 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1OC ZINC000101014558 569779195 /nfs/dbraw/zinc/77/91/95/569779195.db2.gz RZPXKAFTGRXOJH-RWZYYMRUSA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OCC ZINC000101014673 569779206 /nfs/dbraw/zinc/77/92/06/569779206.db2.gz CTFWVYMEJQUOIQ-CAPFRKAQSA-N -1 0 465.637 5.501 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OCC ZINC000101014685 569779220 /nfs/dbraw/zinc/77/92/20/569779220.db2.gz IHPKIIKNDZUZED-MURKYSCBSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])[C@@H](C)CC)C2=O)cc1OC ZINC000101014569 569779229 /nfs/dbraw/zinc/77/92/29/569779229.db2.gz YIQKWHZBHCVCQF-UQCHGDGCSA-N -1 0 493.691 6.135 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1OCC ZINC000101014695 569779249 /nfs/dbraw/zinc/77/92/49/569779249.db2.gz OCUQJMZHAGSDOP-WXNAFCGMSA-N -1 0 493.691 6.279 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1OC ZINC000101014560 569779264 /nfs/dbraw/zinc/77/92/64/569779264.db2.gz RZPXKAFTGRXOJH-TVJQZGFISA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OCC ZINC000101015134 569779313 /nfs/dbraw/zinc/77/93/13/569779313.db2.gz WEIUBZQILONRIZ-GFXBCDTMSA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1OC ZINC000101014941 569779315 /nfs/dbraw/zinc/77/93/15/569779315.db2.gz FGTYSBPZOWEEFI-UQQRSYNHSA-N -1 0 493.691 6.278 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000101014873 569779318 /nfs/dbraw/zinc/77/93/18/569779318.db2.gz HTRWSVHSHPMDCM-PXLXIMEGSA-N -1 0 485.627 6.236 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OCC ZINC000101015143 569779367 /nfs/dbraw/zinc/77/93/67/569779367.db2.gz LVZMAEIWGUQKMF-VJWQYWRGSA-N -1 0 493.691 6.279 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000101491105 569799817 /nfs/dbraw/zinc/79/98/17/569799817.db2.gz JTBGSPUEJBIUGL-IKMQVZDESA-N -1 0 475.526 5.422 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)nc2c1 ZINC000038180011 569800192 /nfs/dbraw/zinc/80/01/92/569800192.db2.gz HNEDAJQIZAEMII-ZKJHFGPLSA-N -1 0 483.793 7.880 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(-c3nc4cc([C@H](C)CC)ccc4o3)c2)c1[O-] ZINC000038180024 569800196 /nfs/dbraw/zinc/80/01/96/569800196.db2.gz WZBNSUXWPWLWBV-WJGWSCHNSA-N -1 0 459.502 6.771 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c3)nc2c1 ZINC000038180014 569800228 /nfs/dbraw/zinc/80/02/28/569800228.db2.gz MNVBKOUDXAOLJP-WOLHVBPDSA-N -1 0 494.345 7.135 40 30 JKEBRM Cc1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4[O-])ccc3o2)cc1C ZINC000038179880 569800231 /nfs/dbraw/zinc/80/02/31/569800231.db2.gz GRZFELHRWPIEGA-OCSSWDANSA-N -1 0 477.520 7.067 40 30 JKEBRM [O-]c1c(Br)cc(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)cc1Br ZINC000038182155 569800447 /nfs/dbraw/zinc/80/04/47/569800447.db2.gz ZQSFHLNLPOUKAX-BHGWPJFGSA-N -1 0 495.598 6.618 40 30 JKEBRM Cc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccccc2C)cc1 ZINC000102863166 569825258 /nfs/dbraw/zinc/82/52/58/569825258.db2.gz TWFMEZWEOBBCSZ-DSNGMDLFSA-N -1 0 483.593 5.167 40 30 JKEBRM N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)S1 ZINC000102949666 569829857 /nfs/dbraw/zinc/82/98/57/569829857.db2.gz TZKBIZJJOPOFMK-AHERCDRXSA-N -1 0 469.979 5.037 40 30 JKEBRM CC(=Nc1ccc(Br)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000104054280 569840158 /nfs/dbraw/zinc/84/01/58/569840158.db2.gz NBNNSVJFNNNVGO-YSURURNPSA-N -1 0 481.297 5.697 40 30 JKEBRM O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C\c1cc(Cl)ccc1O)c1ccccc1 ZINC000104115997 569841050 /nfs/dbraw/zinc/84/10/50/569841050.db2.gz AVWLMTSMRYWYTD-KSEXSDGBSA-N -1 0 455.750 5.904 40 30 JKEBRM CCCCCCCCc1ccc(OP(=O)([O-])Oc2ccc(CCCCCCCC)cc2)cc1 ZINC000104172536 569842366 /nfs/dbraw/zinc/84/23/66/569842366.db2.gz BLXFVJOQBWDBOW-UHFFFAOYSA-N -1 0 474.622 9.051 40 30 JKEBRM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C\c2c3ccccc3nc3cc(Cl)ccc23)cc1 ZINC000104268898 569844349 /nfs/dbraw/zinc/84/43/49/569844349.db2.gz PTHHGKSYDGZMKY-NTFVMDSBSA-N -1 0 472.957 5.988 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000105573076 569853225 /nfs/dbraw/zinc/85/32/25/569853225.db2.gz ARHOUSFNVMEECF-OAQYLSRUSA-N -1 0 480.380 6.112 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000107826628 569857522 /nfs/dbraw/zinc/85/75/22/569857522.db2.gz VNYRJUVFTRPPMQ-CJLVFECKSA-N -1 0 454.954 5.746 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(O)cc2)C1=O ZINC000108327997 569859447 /nfs/dbraw/zinc/85/94/47/569859447.db2.gz WZBBFJHHYNIESQ-PGMHBOJBSA-N -1 0 470.953 5.451 40 30 JKEBRM Cc1cc(Cl)c(O)c(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1 ZINC000109503038 569860549 /nfs/dbraw/zinc/86/05/49/569860549.db2.gz VMDWEPMCTJQURU-YSURURNPSA-N -1 0 457.711 6.381 40 30 JKEBRM COc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1O ZINC000109502594 569860569 /nfs/dbraw/zinc/86/05/69/569860569.db2.gz GHBPYIUMCAEYJC-YSURURNPSA-N -1 0 473.710 6.081 40 30 JKEBRM Cc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1O ZINC000109503009 569860597 /nfs/dbraw/zinc/86/05/97/569860597.db2.gz QTRYFBMMDHHSDM-YSURURNPSA-N -1 0 457.711 6.381 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000110262334 569860726 /nfs/dbraw/zinc/86/07/26/569860726.db2.gz HBJBNHDGEMUDKZ-PGMHBOJBSA-N -1 0 484.980 5.754 40 30 JKEBRM Cc1ccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C(=O)[O-])c4)N(C)C3=O)cc2)cc1 ZINC000110717001 569860870 /nfs/dbraw/zinc/86/08/70/569860870.db2.gz VZWQZJWEXNTDHT-CHNNLWIBSA-N -1 0 458.539 5.506 40 30 JKEBRM Cc1ccc(COc2ccccc2/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1 ZINC000110717193 569860879 /nfs/dbraw/zinc/86/08/79/569860879.db2.gz MNZQYIOFRAJDPK-GZFRWTSMSA-N -1 0 458.539 5.506 40 30 JKEBRM 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Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c(C)n1-c1ccc(I)cc1 ZINC000408770766 570038842 /nfs/dbraw/zinc/03/88/42/570038842.db2.gz AAMXSMYDPCXRRC-SRZZPIQSSA-N -1 0 461.259 5.063 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)cc1C ZINC000408772978 570039388 /nfs/dbraw/zinc/03/93/88/570039388.db2.gz OBXKJYDXYMDCLR-JAIQZWGSSA-N -1 0 452.919 5.807 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)cc1Cl ZINC000408782258 570041996 /nfs/dbraw/zinc/04/19/96/570041996.db2.gz GHGWTEWDVGTMLZ-MFOYZWKCSA-N -1 0 493.755 6.497 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)cc1 ZINC000408785020 570042754 /nfs/dbraw/zinc/04/27/54/570042754.db2.gz XBSLWCFCDVZXSU-HAHDFKILSA-N -1 0 458.539 5.418 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1ccc(I)c(C)c1 ZINC000408786941 570043247 /nfs/dbraw/zinc/04/32/47/570043247.db2.gz YDZFFRVHQOILQF-WYMPLXKRSA-N -1 0 472.326 5.764 40 30 JKEBRM Cc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(I)cc1 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ZINC000408793079 570044254 /nfs/dbraw/zinc/04/42/54/570044254.db2.gz NDZCPEDOUAXRGG-AMQQTSRNSA-N -1 0 489.509 5.106 40 30 JKEBRM Cc1ccc(COc2ccc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)cc2Cl)cc1 ZINC000408797030 570044500 /nfs/dbraw/zinc/04/45/00/570044500.db2.gz QSAIBNJYIHNRNR-LUAXBZEPSA-N -1 0 492.984 6.159 40 30 JKEBRM Cc1cccc(Cn2cc(/C=C3\S/C(=N/c4ccc(C(=O)[O-])cc4)N(C)C3=O)c3ccccc32)c1 ZINC000408798749 570044912 /nfs/dbraw/zinc/04/49/12/570044912.db2.gz WUTIKTUZDDNZMT-QHRDZIHJSA-N -1 0 481.577 5.930 40 30 JKEBRM O=C([O-])c1cccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)c1 ZINC000408806515 570047689 /nfs/dbraw/zinc/04/76/89/570047689.db2.gz BBHOQZFBHBRLJV-UCQKPKSFSA-N -1 0 453.523 5.279 40 30 JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408812255 570049438 /nfs/dbraw/zinc/04/94/38/570049438.db2.gz OECPLGRJSZVPPX-LPYMAVHISA-N -1 0 498.608 5.189 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CCC4)o2)cc1Cl ZINC000408815039 570050234 /nfs/dbraw/zinc/05/02/34/570050234.db2.gz SYKWFZUTMORHKO-MHZLTWQESA-N -1 0 469.924 7.125 40 30 JKEBRM O=C([O-])c1cccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3cccc(Cl)c3)S2)c1 ZINC000408819321 570051529 /nfs/dbraw/zinc/05/15/29/570051529.db2.gz PZVPNXUHIYASEZ-MTJSOVHGSA-N -1 0 499.375 6.162 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1 ZINC000408819977 570051603 /nfs/dbraw/zinc/05/16/03/570051603.db2.gz SFQXCXIYTFHUCH-NDEPHWFRSA-N -1 0 497.978 7.761 40 30 JKEBRM C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1Cl ZINC000408822631 570052104 /nfs/dbraw/zinc/05/21/04/570052104.db2.gz BLZJKBKWPVSLPN-JYRVWZFOSA-N -1 0 485.245 5.243 40 30 JKEBRM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)cc(Br)c2[O-])S1 ZINC000408844321 570054245 /nfs/dbraw/zinc/05/42/45/570054245.db2.gz HYDQHTDZDNCONI-CHHVJCJISA-N -1 0 498.196 5.126 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1cccc(F)c1 ZINC000408846255 570054593 /nfs/dbraw/zinc/05/45/93/570054593.db2.gz HZEIKJVWVKZQNZ-PCLIKHOPSA-N -1 0 484.527 5.416 40 30 JKEBRM C[C@@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1)C(=O)[O-] ZINC000408850013 570055258 /nfs/dbraw/zinc/05/52/58/570055258.db2.gz CTEXEEQNOBBUSB-DHYUORNGSA-N -1 0 450.560 5.475 40 30 JKEBRM O=C(Nc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])sc2c1CCCC2 ZINC000408851411 570055538 /nfs/dbraw/zinc/05/55/38/570055538.db2.gz YWOIRJGLYMMENM-FMCGGJTJSA-N -1 0 466.475 5.152 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408853076 570055929 /nfs/dbraw/zinc/05/59/29/570055929.db2.gz YKZDGOQAMKORET-JMIUGGIZSA-N -1 0 486.380 5.991 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3cc(C)cc(C)c3)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408853671 570056035 /nfs/dbraw/zinc/05/60/35/570056035.db2.gz WIAXEZONNQXMKH-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(C)cc3C)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408854574 570056109 /nfs/dbraw/zinc/05/61/09/570056109.db2.gz IQNCSVQGDWUXHS-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000408856109 570056528 /nfs/dbraw/zinc/05/65/28/570056528.db2.gz IJACVIALHXNTBR-YZSQISJMSA-N -1 0 480.564 5.586 40 30 JKEBRM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S/C1=N\c1ccccc1 ZINC000408857532 570056786 /nfs/dbraw/zinc/05/67/86/570056786.db2.gz KIPBLJNOSALBDO-RDSBFDECSA-N -1 0 486.593 6.828 40 30 JKEBRM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000408861819 570057449 /nfs/dbraw/zinc/05/74/49/570057449.db2.gz AYQJIOGNZJLKOY-OOFLPBDTSA-N -1 0 486.593 6.828 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-] ZINC000408861546 570057451 /nfs/dbraw/zinc/05/74/51/570057451.db2.gz SIXAVQARIFYQBL-LFVLBHMNSA-N -1 0 494.613 5.731 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)ccc1OCC(=O)[O-] ZINC000408872566 570060098 /nfs/dbraw/zinc/06/00/98/570060098.db2.gz GLXZJPXTSYKUOQ-BUNZEZOSSA-N -1 0 484.549 5.234 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408876071 570061364 /nfs/dbraw/zinc/06/13/64/570061364.db2.gz MMDSPDUWZSQXBZ-VDJWSQCXSA-N -1 0 471.510 5.385 40 30 JKEBRM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCCC(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000408877537 570061668 /nfs/dbraw/zinc/06/16/68/570061668.db2.gz WSZCACJGLHTZJX-QBPOCAQUSA-N -1 0 464.587 5.723 40 30 JKEBRM C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408905147 570070413 /nfs/dbraw/zinc/07/04/13/570070413.db2.gz UJJYVSDVTZHITF-YZSQISJMSA-N -1 0 496.563 5.897 40 30 JKEBRM CCCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])S/C1=N\c1ccccc1 ZINC000408905719 570070593 /nfs/dbraw/zinc/07/05/93/570070593.db2.gz CWISWRGLYHBSOI-HDKKRFQTSA-N -1 0 496.224 5.931 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408905708 570070611 /nfs/dbraw/zinc/07/06/11/570070611.db2.gz CSTLAVMIXMDPDU-MDIFQPDJSA-N -1 0 461.499 5.113 40 30 JKEBRM C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408905899 570070706 /nfs/dbraw/zinc/07/07/06/570070706.db2.gz GEINDZHVNOBMCM-IGWQSVAHSA-N -1 0 458.539 5.515 40 30 JKEBRM CCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000408906362 570070831 /nfs/dbraw/zinc/07/08/31/570070831.db2.gz IQSLMSVMDYLUFS-NZQUJZJYSA-N -1 0 496.224 5.931 40 30 JKEBRM CC(C)N1C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])S/C1=N\c1ccccc1 ZINC000408906762 570070932 /nfs/dbraw/zinc/07/09/32/570070932.db2.gz KCMDFLORJBOMGZ-ZUJMPGSOSA-N -1 0 496.224 5.930 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408908889 570071713 /nfs/dbraw/zinc/07/17/13/570071713.db2.gz DVKFPEOQLDCUMD-JVWAILMASA-N -1 0 471.538 6.602 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(=O)[O-])c(OC)c2)C(=O)N1C1CCCCC1 ZINC000408909393 570071920 /nfs/dbraw/zinc/07/19/20/570071920.db2.gz CRWIZXADGFDTMD-VEDQWSTJSA-N -1 0 494.613 5.658 40 30 JKEBRM COc1cc(C=C2C(=O)c3ccccc3C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000408910615 570072434 /nfs/dbraw/zinc/07/24/34/570072434.db2.gz KZOVMTUNCJKPKM-UHFFFAOYSA-N -1 0 493.309 5.198 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CCc3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408911971 570073234 /nfs/dbraw/zinc/07/32/34/570073234.db2.gz LGMCWSYLWUOVKU-BVGVAWRYSA-N -1 0 489.553 5.464 40 30 JKEBRM COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4C)c3C)cc2)cc1 ZINC000408911881 570073278 /nfs/dbraw/zinc/07/32/78/570073278.db2.gz OTZOZEYMZBTYCM-STBIYBPSSA-N -1 0 454.526 6.652 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)cc(Br)c2[O-])C(=O)N1C ZINC000408913409 570074009 /nfs/dbraw/zinc/07/40/09/570074009.db2.gz QPYMLVKGBRNVDC-ZUJMPGSOSA-N -1 0 496.224 5.713 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2C2CCCCC2)cc1 ZINC000408913798 570074217 /nfs/dbraw/zinc/07/42/17/570074217.db2.gz RNQPZSYLKUODMI-JUMVDPBBSA-N -1 0 450.560 5.395 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000408914633 570074624 /nfs/dbraw/zinc/07/46/24/570074624.db2.gz VJFMPZKPDHLIAR-XDRPALAXSA-N -1 0 488.565 5.584 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 ZINC000408915322 570075047 /nfs/dbraw/zinc/07/50/47/570075047.db2.gz ZOFAYQRTRHHLAP-HFKVMNANSA-N -1 0 466.946 6.231 40 30 JKEBRM COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408931484 570080149 /nfs/dbraw/zinc/08/01/49/570080149.db2.gz MFJHZXVUUDPTMJ-LQKURTRISA-N -1 0 480.948 5.213 40 30 JKEBRM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000408931849 570080218 /nfs/dbraw/zinc/08/02/18/570080218.db2.gz QZCZIXFLLHVMKH-STBIYBPSSA-N -1 0 494.975 5.603 40 30 JKEBRM CC/N=C1/S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Br)c2)C(=O)N1CC ZINC000408932106 570080371 /nfs/dbraw/zinc/08/03/71/570080371.db2.gz UCMBVQSDXDSPJV-DBPHPPTCSA-N -1 0 489.391 5.038 40 30 JKEBRM Cc1ccc(Sc2ccc(/C=C3\S/C(=N\c4cccc(C(=O)[O-])c4C)N(C)C3=O)o2)cc1 ZINC000408931912 570080372 /nfs/dbraw/zinc/08/03/72/570080372.db2.gz RZJFCXFDWSNHNH-QUSCMMCHSA-N -1 0 464.568 5.980 40 30 JKEBRM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408936001 570081430 /nfs/dbraw/zinc/08/14/30/570081430.db2.gz JLRNSKLBQGLPKE-VFPNWMIRSA-N -1 0 469.541 6.585 40 30 JKEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)c1 ZINC000408937200 570081771 /nfs/dbraw/zinc/08/17/71/570081771.db2.gz NCGONLOOEHXNOG-JLPGSUDCSA-N -1 0 488.927 5.150 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3cccc(F)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408938109 570082067 /nfs/dbraw/zinc/08/20/67/570082067.db2.gz RTAFUBFNMJCZFZ-BUNZEZOSSA-N -1 0 462.502 5.337 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3ccsc3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408938710 570082229 /nfs/dbraw/zinc/08/22/29/570082229.db2.gz RZUSNTYSNDANMK-YVOCRCSPSA-N -1 0 450.541 5.259 40 30 JKEBRM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408939987 570082308 /nfs/dbraw/zinc/08/23/08/570082308.db2.gz TUGUMAYCNQWACA-CGJSUDSXSA-N -1 0 455.514 6.276 40 30 JKEBRM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408941408 570082625 /nfs/dbraw/zinc/08/26/25/570082625.db2.gz WMQQUJDEULEJKU-AQEUZVTNSA-N -1 0 455.514 6.195 40 30 JKEBRM Cc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(/N=C/c3ccc([O-])c(Br)c3)cc1)N2 ZINC000408943317 570083101 /nfs/dbraw/zinc/08/31/01/570083101.db2.gz RQMJNHLGUARUSD-LSSBKUKYSA-N -1 0 459.387 7.040 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408945289 570083390 /nfs/dbraw/zinc/08/33/90/570083390.db2.gz NVQJBFZCMOGWQE-KSEXSDGBSA-N -1 0 478.717 5.801 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408945263 570083400 /nfs/dbraw/zinc/08/34/00/570083400.db2.gz NPXFRPYDLBKUBN-JMIUGGIZSA-N -1 0 469.925 5.476 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)c(C)c2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408956855 570085031 /nfs/dbraw/zinc/08/50/31/570085031.db2.gz ZWIKADCQMVHJPA-MYKKPKGFSA-N -1 0 492.744 6.109 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1ccccc1 ZINC000408959505 570085311 /nfs/dbraw/zinc/08/53/11/570085311.db2.gz ABQZIBUBUMHBEW-MLSYBWHESA-N -1 0 458.539 5.588 40 30 JKEBRM Cc1cc(C)cc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)c1 ZINC000408959770 570085420 /nfs/dbraw/zinc/08/54/20/570085420.db2.gz FQTXAXIWGJODPV-NLIPKUAKSA-N -1 0 472.566 5.814 40 30 JKEBRM Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000408960871 570085753 /nfs/dbraw/zinc/08/57/53/570085753.db2.gz PBPRFHWJIAVFMZ-YHEUAIPESA-N -1 0 497.620 6.098 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)N(C)C2=O)o1 ZINC000408961518 570086144 /nfs/dbraw/zinc/08/61/44/570086144.db2.gz MUTNCCSFTOSIBX-OBBBTXPFSA-N -1 0 497.370 5.950 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)o1 ZINC000408961891 570086243 /nfs/dbraw/zinc/08/62/43/570086243.db2.gz PGJUGHNNFDQTEJ-AEGDKWBYSA-N -1 0 488.565 5.736 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccc(F)cc1 ZINC000408961831 570086248 /nfs/dbraw/zinc/08/62/48/570086248.db2.gz OIOLVWPSCBWSPT-AFKZWVQSSA-N -1 0 450.491 5.716 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)o1 ZINC000408961894 570086296 /nfs/dbraw/zinc/08/62/96/570086296.db2.gz PGJUGHNNFDQTEJ-NLTRUXNNSA-N -1 0 488.565 5.736 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1ccc(Cl)cc1 ZINC000408962174 570086413 /nfs/dbraw/zinc/08/64/13/570086413.db2.gz WXPXGPRRMSBAOH-NDMCFCFYSA-N -1 0 478.957 5.851 40 30 JKEBRM CCOc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2C)cc1 ZINC000408962777 570086484 /nfs/dbraw/zinc/08/64/84/570086484.db2.gz UWNSVESSXCUWRQ-OTGOLFGCSA-N -1 0 462.527 5.586 40 30 JKEBRM CCOc1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1 ZINC000408962584 570086532 /nfs/dbraw/zinc/08/65/32/570086532.db2.gz ZNHKGFPDWOALER-CLHPWSKPSA-N -1 0 488.565 5.596 40 30 JKEBRM CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408962537 570086567 /nfs/dbraw/zinc/08/65/67/570086567.db2.gz SUIJPZGEHIFOEH-BUVRLJJBSA-N -1 0 488.565 5.563 40 30 JKEBRM COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccc(OC)cc1 ZINC000408962925 570086639 /nfs/dbraw/zinc/08/66/39/570086639.db2.gz WBXCABMJSDKRNG-VRXUDNSFSA-N -1 0 492.553 5.212 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)N(C)C2=O)o1 ZINC000408962924 570086681 /nfs/dbraw/zinc/08/66/81/570086681.db2.gz WBTGIWNYVNKNNA-OBBBTXPFSA-N -1 0 452.919 5.840 40 30 JKEBRM COc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)S2)cc1 ZINC000408963563 570086738 /nfs/dbraw/zinc/08/67/38/570086738.db2.gz OKPPLIIXIZDWDK-ZVHZXABRSA-N -1 0 483.549 5.288 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C\c3cn(Cc4cccc(C(=O)[O-])c4)c4ccccc34)S2)cc1 ZINC000408964953 570087135 /nfs/dbraw/zinc/08/71/35/570087135.db2.gz IXKDJLFTAUJKIZ-ZVHZXABRSA-N -1 0 467.550 5.588 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1 ZINC000408965343 570087221 /nfs/dbraw/zinc/08/72/21/570087221.db2.gz KKLVOZGICKRTAP-MFKUBSTISA-N -1 0 498.535 6.148 40 30 JKEBRM O=C([O-])c1ccc(-n2cccc2/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1 ZINC000408965372 570087277 /nfs/dbraw/zinc/08/72/77/570087277.db2.gz KVYGUOOLLKVHHS-GZTJUZNOSA-N -1 0 458.326 5.374 40 30 JKEBRM COc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965554 570087366 /nfs/dbraw/zinc/08/73/66/570087366.db2.gz IRNKPDLOQTZNKW-RDRPBHBLSA-N -1 0 452.510 6.467 40 30 JKEBRM COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408966743 570087763 /nfs/dbraw/zinc/08/77/63/570087763.db2.gz NVETXKDEYJHNNE-VRXUDNSFSA-N -1 0 474.538 5.206 40 30 JKEBRM COc1cc(/C=N/c2ccc(Br)c(Cl)c2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967500 570087969 /nfs/dbraw/zinc/08/79/69/570087969.db2.gz SRCVQOTUBNIYLR-BRJLIKDPSA-N -1 0 474.738 6.139 40 30 JKEBRM COc1cc(/C=N\c2ccccc2I)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967765 570087981 /nfs/dbraw/zinc/08/79/81/570087981.db2.gz UPULAWYCKJLQBJ-CFRMEGHHSA-N -1 0 487.293 5.328 40 30 JKEBRM COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4cccc(C(=O)[O-])c4)c(Cl)c3)S2)cc1 ZINC000408967718 570088002 /nfs/dbraw/zinc/08/80/02/570088002.db2.gz XCTASTJUSOLUKO-LPYMAVHISA-N -1 0 494.956 5.517 40 30 JKEBRM COc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408967744 570088027 /nfs/dbraw/zinc/08/80/27/570088027.db2.gz UJLVPLAPTYTTJP-FDAWAROLSA-N -1 0 477.516 7.136 40 30 JKEBRM O=C([O-])COc1cccc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)c1 ZINC000408970546 570088736 /nfs/dbraw/zinc/08/87/36/570088736.db2.gz BEUOMFYYABYFAR-JVWAILMASA-N -1 0 462.571 5.873 40 30 JKEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccccc1 ZINC000408985142 570092124 /nfs/dbraw/zinc/09/21/24/570092124.db2.gz VSSAZNBQXSPMJR-BWAHOGKJSA-N -1 0 466.537 5.223 40 30 JKEBRM C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408986467 570092444 /nfs/dbraw/zinc/09/24/44/570092444.db2.gz MDHKBPUGOSPRIB-UQQQWYQISA-N -1 0 496.563 5.232 40 30 JKEBRM CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C1=O ZINC000408996946 570095558 /nfs/dbraw/zinc/09/55/58/570095558.db2.gz KQHVFNALHQNHMY-JCMHNJIXSA-N -1 0 488.565 5.336 40 30 JKEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cc(C)cc(C)c4)C3=O)c2C)cc1 ZINC000409010930 570099588 /nfs/dbraw/zinc/09/95/88/570099588.db2.gz DTJDIXVHIVIWIW-PCLIKHOPSA-N -1 0 485.609 5.107 40 30 JKEBRM Cc1ccc(C)c(NC(=O)c2c(/N=C/c3cc([N+](=O)[O-])ccc3[O-])sc3c2CCCCCC3)c1 ZINC000409012516 570100013 /nfs/dbraw/zinc/10/00/13/570100013.db2.gz IMFKFTCSVPKIQF-JFLMPSFJSA-N -1 0 477.586 6.641 40 30 JKEBRM C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409014516 570100569 /nfs/dbraw/zinc/10/05/69/570100569.db2.gz PZNADHVMEWCNKK-BDFKGGEMSA-N -1 0 495.597 5.926 40 30 JKEBRM C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409014517 570100631 /nfs/dbraw/zinc/10/06/31/570100631.db2.gz PZNADHVMEWCNKK-HAFIMRKLSA-N -1 0 495.597 5.926 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253498760 570100786 /nfs/dbraw/zinc/10/07/86/570100786.db2.gz QGJZLNKBHJESQX-DTSWYVJTSA-N -1 0 456.711 7.090 40 30 biogenic JKEBRM C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409018649 570102084 /nfs/dbraw/zinc/10/20/84/570102084.db2.gz XMZPCLBGDNIKOW-CAUNFOBBSA-N -1 0 481.570 5.536 40 30 JKEBRM CCN1C(=O)/C(=C/c2cccn2-c2cccc(Br)c2)SC1=Nc1cccc(C(=O)[O-])c1 ZINC000409018847 570102306 /nfs/dbraw/zinc/10/23/06/570102306.db2.gz ZNAJOWCZRFLDJB-VASVRFFCSA-N -1 0 496.386 5.562 40 30 JKEBRM CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3cc(C(=O)[O-])ccc3C)N(C)C2=O)cc1Cl ZINC000409019157 570102428 /nfs/dbraw/zinc/10/24/28/570102428.db2.gz IIRPFRFAKUMVPN-CPXSWGHJSA-N -1 0 458.967 5.758 40 30 JKEBRM CC[C@H](C)Oc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1Cl ZINC000409020956 570102887 /nfs/dbraw/zinc/10/28/87/570102887.db2.gz WETPWAWJVIGPHS-BPSLQWFYSA-N -1 0 458.967 5.839 40 30 JKEBRM CC[C@@H](C)Oc1ccc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1Cl ZINC000409020957 570102891 /nfs/dbraw/zinc/10/28/91/570102891.db2.gz WETPWAWJVIGPHS-CYQOMDHGSA-N -1 0 458.967 5.839 40 30 JKEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1sc2c(c1C(=O)NC1CCCCC1)CCCC2 ZINC000409023548 570103725 /nfs/dbraw/zinc/10/37/25/570103725.db2.gz YKNBIGLQYHWWON-WTFDWONZSA-N -1 0 462.619 5.431 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)SC1=Nc1ccc(OC)cc1 ZINC000254559088 570105930 /nfs/dbraw/zinc/10/59/30/570105930.db2.gz WRIRFAQPWOVFLJ-CLHPWSKPSA-N -1 0 488.565 5.596 40 30 JKEBRM O=C1CCCC2=C1C(c1cc(Br)c([O-])c(Br)c1)C1=C(CCCC1=O)O2 ZINC000409033799 570106256 /nfs/dbraw/zinc/10/62/56/570106256.db2.gz LWQQYMVFAQAEQV-UHFFFAOYSA-N -1 0 468.141 5.045 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000254871253 570106426 /nfs/dbraw/zinc/10/64/26/570106426.db2.gz SBYMDMJEDONQOI-INIZCTEOSA-N -1 0 459.502 6.771 40 30 JKEBRM O=C1CCCC2=C1C(c1cc(Cl)c([O-])c(Cl)c1)C1=C(CCCC1=O)N2Cc1ccccc1 ZINC000409039376 570107082 /nfs/dbraw/zinc/10/70/82/570107082.db2.gz GMNYSOWLKFWIIK-UHFFFAOYSA-N -1 0 468.380 6.313 40 30 JKEBRM C=C(CC[C@H](C(=O)[O-])[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3)C(C)C ZINC000256967787 570107268 /nfs/dbraw/zinc/10/72/68/570107268.db2.gz UGMQOYZVOPASJF-UYPDIRGHSA-N -1 0 470.738 7.790 40 30 JKEBRM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Cl)cc(Cl)c2[O-])C2=C1CC(C)(C)CC2=O ZINC000409050276 570109806 /nfs/dbraw/zinc/10/98/06/570109806.db2.gz TYSYXPLFXVWTNS-UHFFFAOYSA-N -1 0 476.444 6.795 40 30 JKEBRM CC(C)Oc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000409054328 570111188 /nfs/dbraw/zinc/11/11/88/570111188.db2.gz JAVRUEFGGAHSSP-UXTWZOPHSA-N -1 0 475.364 5.168 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409056277 570111854 /nfs/dbraw/zinc/11/18/54/570111854.db2.gz BZHHDDRCYTXIEC-XHFTXJRRSA-N -1 0 477.498 5.485 40 30 JKEBRM C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)cc1OCC ZINC000409057083 570112266 /nfs/dbraw/zinc/11/22/66/570112266.db2.gz TYSPSRCNACCDDV-GQKMNLJRSA-N -1 0 484.961 5.073 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)ccc1OCC(C)C ZINC000409057850 570112714 /nfs/dbraw/zinc/11/27/14/570112714.db2.gz WVNKOWFHUWQHCN-NAKRTNOJSA-N -1 0 468.575 5.442 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409058642 570112984 /nfs/dbraw/zinc/11/29/84/570112984.db2.gz UKVCKIVJMPJZBO-PGBYLALNSA-N -1 0 463.471 5.177 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409060173 570113734 /nfs/dbraw/zinc/11/37/34/570113734.db2.gz ZHGXOGYYWUXWRL-GYOQDEGTSA-N -1 0 497.916 5.830 40 30 JKEBRM Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)o1 ZINC000409060704 570114007 /nfs/dbraw/zinc/11/40/07/570114007.db2.gz UCBOZFWHQKRGJM-PEOCZFDFSA-N -1 0 463.471 5.095 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCC(C)C ZINC000409061803 570114659 /nfs/dbraw/zinc/11/46/59/570114659.db2.gz IJHZECYMGIGLFM-XHFTXJRRSA-N -1 0 454.548 5.052 40 30 JKEBRM CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OCC ZINC000409064469 570115879 /nfs/dbraw/zinc/11/58/79/570115879.db2.gz CNHZKYBQLREFSG-LPCFMYKTSA-N -1 0 454.548 5.196 40 30 JKEBRM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC(=O)[O-])c(OC)c2)C2=C1CC(C)(C)CC2=O ZINC000409065220 570116069 /nfs/dbraw/zinc/11/60/69/570116069.db2.gz IEEIDTLOORKGHX-UHFFFAOYSA-N -1 0 495.616 5.254 40 30 JKEBRM CCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000409067110 570116887 /nfs/dbraw/zinc/11/68/87/570116887.db2.gz JHOQGUJZQPDQGZ-XFKFKZEQSA-N -1 0 489.391 5.560 40 30 JKEBRM O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])cc2)cc1 ZINC000409067638 570117038 /nfs/dbraw/zinc/11/70/38/570117038.db2.gz QFTDLTYHOLSWAG-SRZZPIQSSA-N -1 0 474.292 5.873 40 30 JKEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(F)cc3)cc2)C2=C1CCCC2=O ZINC000409069605 570117784 /nfs/dbraw/zinc/11/77/84/570117784.db2.gz LVWFHOJZLQAOGI-UHFFFAOYSA-N -1 0 489.543 5.293 40 30 JKEBRM CCCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1OC ZINC000409071276 570118341 /nfs/dbraw/zinc/11/83/41/570118341.db2.gz JCESPRZHKSSWBP-UHFFFAOYSA-N -1 0 487.980 5.026 40 30 JKEBRM CCCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)[O-])C2=C1C(=O)CCC2 ZINC000409072737 570118979 /nfs/dbraw/zinc/11/89/79/570118979.db2.gz KVCPPXJZBHBIKC-UHFFFAOYSA-N -1 0 457.954 5.017 40 30 JKEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccccc3F)c2)C2=C1CCCC2=O ZINC000409074074 570119279 /nfs/dbraw/zinc/11/92/79/570119279.db2.gz RTGIURARWBXFSP-UHFFFAOYSA-N -1 0 489.543 5.293 40 30 JKEBRM C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(OCC)c1OCC ZINC000409074753 570119561 /nfs/dbraw/zinc/11/95/61/570119561.db2.gz VITSBWNKTOYJFA-UHFFFAOYSA-N -1 0 493.600 5.101 40 30 JKEBRM CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409077034 570120334 /nfs/dbraw/zinc/12/03/34/570120334.db2.gz CRXQGDMLEZTVNV-NDENLUEZSA-N -1 0 477.900 5.360 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000409080105 570121302 /nfs/dbraw/zinc/12/13/02/570121302.db2.gz LEIJSIPUYOULEY-XQGMVTDFSA-N -1 0 461.927 5.222 40 30 JKEBRM Cc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000409080328 570121521 /nfs/dbraw/zinc/12/15/21/570121521.db2.gz NCBBYXNGNYUZED-SNDUKXJISA-N -1 0 459.615 6.627 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(C(=O)[O-])cc3)c2C(=O)NCc2ccco2)C1 ZINC000409082147 570121968 /nfs/dbraw/zinc/12/19/68/570121968.db2.gz RUHUQEVSVABNFC-QNJFQXSFSA-N -1 0 464.587 5.871 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)sc2C1 ZINC000409087196 570123541 /nfs/dbraw/zinc/12/35/41/570123541.db2.gz HAJZNVDXUFDZID-VMJBBSNPSA-N -1 0 466.990 7.133 40 30 JKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1[O-] ZINC000409087607 570123661 /nfs/dbraw/zinc/12/36/61/570123661.db2.gz JATQSISCTXDGHU-DHRITJCHSA-N -1 0 455.352 6.281 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(CC(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000409087476 570123686 /nfs/dbraw/zinc/12/36/86/570123686.db2.gz YWFAKQLPQHLLHS-GQCLMTPZSA-N -1 0 474.966 5.072 40 30 JKEBRM CCCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)S/C1=N/c1ccc(Cl)cc1 ZINC000409089352 570124362 /nfs/dbraw/zinc/12/43/62/570124362.db2.gz MCVBCTBKHMBAID-SXVBQMOPSA-N -1 0 466.946 6.312 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(sc(/N=C/c3ccc(C(=O)[O-])cc3)c2C(=O)Nc2ccc(Cl)cc2)C1 ZINC000409092955 570125461 /nfs/dbraw/zinc/12/54/61/570125461.db2.gz XBMSJYGBXHXQIG-RSXURMKNSA-N -1 0 495.044 7.254 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N\c1cccc(Cl)c1Cl ZINC000409097175 570127130 /nfs/dbraw/zinc/12/71/30/570127130.db2.gz HTJMUJVNNDPBER-FXBPXSCXSA-N -1 0 470.919 5.817 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000409099094 570127704 /nfs/dbraw/zinc/12/77/04/570127704.db2.gz RYGUTEBDVPIDQE-WSDLNYQXSA-N -1 0 494.126 6.302 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N\c1ccc(Cl)cc1Cl ZINC000409098805 570127565 /nfs/dbraw/zinc/12/75/65/570127565.db2.gz MAXPUEYPSXVPPA-FXBPXSCXSA-N -1 0 470.919 5.817 40 30 JKEBRM N#Cc1ccccc1Cn1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)c2ccccc21 ZINC000409103617 570129354 /nfs/dbraw/zinc/12/93/54/570129354.db2.gz AQZKCYZDKATZAE-ZMOGYAJESA-N -1 0 495.585 5.665 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(F)c(Cl)c1 ZINC000409108982 570131365 /nfs/dbraw/zinc/13/13/65/570131365.db2.gz ZEZOURBJJHARMU-NGYBGAFCSA-N -1 0 454.464 5.302 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]S(=O)(=O)c3cccc4cccc(Cl)c43)sc2C1 ZINC000409115019 570133656 /nfs/dbraw/zinc/13/36/56/570133656.db2.gz HUNRHUNEBNTJFI-HNNXBMFYSA-N -1 0 459.036 6.378 40 30 JKEBRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1 ZINC000409118027 570134675 /nfs/dbraw/zinc/13/46/75/570134675.db2.gz ORMOOHRPZUCQDP-FZFZTRJPSA-N -1 0 479.561 5.980 40 30 JKEBRM C=CCc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000409138726 570143455 /nfs/dbraw/zinc/14/34/55/570143455.db2.gz HDJKEQLWYWRZCI-UDWIEESQSA-N -1 0 487.961 5.167 40 30 JKEBRM COc1ccc(Cl)cc1/N=C1/S/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N1C ZINC000409154997 570150355 /nfs/dbraw/zinc/15/03/55/570150355.db2.gz HZWLMPQKKBXVNM-RDQSSUSYSA-N -1 0 468.918 5.541 40 30 JKEBRM C=C(CC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)[O-] ZINC000257496381 570154001 /nfs/dbraw/zinc/15/40/01/570154001.db2.gz NRYFNXVGUMXREY-PGUBCOSRSA-N -1 0 486.737 6.761 40 30 JKEBRM O=C([O-])c1cccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)c1 ZINC000409186648 570160684 /nfs/dbraw/zinc/16/06/84/570160684.db2.gz GACCSIXGYXFNTN-WYMPLXKRSA-N -1 0 489.163 6.239 40 30 JKEBRM O=C([O-])c1ccc(/N=C/c2ccc(OCc3ccc(Br)cc3Br)cc2)cc1 ZINC000409186676 570160716 /nfs/dbraw/zinc/16/07/16/570160716.db2.gz GJAQXELJUYOZPG-WYMPLXKRSA-N -1 0 489.163 6.239 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000409186954 570160785 /nfs/dbraw/zinc/16/07/85/570160785.db2.gz KCVMNLDSEZYSNE-HAHDFKILSA-N -1 0 488.565 5.426 40 30 JKEBRM COc1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187603 570160994 /nfs/dbraw/zinc/16/09/94/570160994.db2.gz SIMFUEHGMAGDHA-RDRPBHBLSA-N -1 0 452.510 6.467 40 30 JKEBRM N#Cc1c(=O)n(-c2ccc(F)cc2)nc(C(=O)[O-])c1/C=C\c1c2ccccc2cc2ccccc21 ZINC000409194692 570163205 /nfs/dbraw/zinc/16/32/05/570163205.db2.gz LIRJKCHQPKTLGI-YPKPFQOOSA-N -1 0 461.452 5.418 40 30 JKEBRM CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)[O-] ZINC000409199079 570164452 /nfs/dbraw/zinc/16/44/52/570164452.db2.gz BHBDTSLYXRQQDS-UHFFFAOYSA-N -1 0 465.590 5.489 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C\c3cc(Br)ccc3OCC(=O)[O-])sc2C1 ZINC000409201285 570165352 /nfs/dbraw/zinc/16/53/52/570165352.db2.gz KYGJAFJSZNAQPY-MVJNIROCSA-N -1 0 475.408 5.747 40 30 JKEBRM CCOc1cc(/C=N/c2cccc(Cl)c2C)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409202104 570165763 /nfs/dbraw/zinc/16/57/63/570165763.db2.gz OYFWEPFSGBGGMI-UVHMKAGCSA-N -1 0 458.341 6.728 40 30 JKEBRM COc1ccc(/N=C/c2cc(Br)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1 ZINC000409203331 570166410 /nfs/dbraw/zinc/16/64/10/570166410.db2.gz WLNNWLGSWPQXHX-DHRITJCHSA-N -1 0 470.319 5.494 40 30 JKEBRM Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2c3ccccc3cc3ccccc32)c(C#N)c1=O ZINC000409207218 570167627 /nfs/dbraw/zinc/16/76/27/570167627.db2.gz TZLZTDARPKXNIW-PFONDFGASA-N -1 0 457.489 5.588 40 30 JKEBRM CCOc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409213174 570170879 /nfs/dbraw/zinc/17/08/79/570170879.db2.gz SQTXXPVAXUJICB-VULFUBBASA-N -1 0 468.347 6.184 40 30 JKEBRM CC(C)/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C(=O)N1C(C)C ZINC000409213069 570170887 /nfs/dbraw/zinc/17/08/87/570170887.db2.gz SCKFFPNAAIZZLW-XDTDMHIPSA-N -1 0 472.994 5.706 40 30 JKEBRM Cc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)cc1Cl ZINC000409216270 570172738 /nfs/dbraw/zinc/17/27/38/570172738.db2.gz JJQMHECCKGSEET-BRJLIKDPSA-N -1 0 458.739 6.439 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409218651 570173685 /nfs/dbraw/zinc/17/36/85/570173685.db2.gz WZRKIIYZMMCQFX-CHNNLWIBSA-N -1 0 482.602 5.452 40 30 JKEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)o1 ZINC000409222727 570174949 /nfs/dbraw/zinc/17/49/49/570174949.db2.gz DHHUKUXCQOBSBT-RGVLZGJSSA-N -1 0 452.919 5.807 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)S/C1=N/c1ccc(OC)cc1 ZINC000409229803 570177235 /nfs/dbraw/zinc/17/72/35/570177235.db2.gz VFIAFUTYXBJFIL-GAGNVJRZSA-N -1 0 482.945 5.931 40 30 JKEBRM COc1cccc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409237669 570180502 /nfs/dbraw/zinc/18/05/02/570180502.db2.gz KTHBSVAWTZLXJT-YFZQSSINSA-N -1 0 474.538 5.356 40 30 JKEBRM CCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409238588 570180924 /nfs/dbraw/zinc/18/09/24/570180924.db2.gz LFWOSPBVXIAIBQ-YSHZOFOISA-N -1 0 467.772 5.441 40 30 JKEBRM C=CCc1cc(/C=C2/SC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409249290 570185338 /nfs/dbraw/zinc/18/53/38/570185338.db2.gz KBARBCYQIZKXBK-PXLXIMEGSA-N -1 0 481.570 5.537 40 30 JKEBRM Cc1ccc(N=Nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)cc1 ZINC000408529355 570187036 /nfs/dbraw/zinc/18/70/36/570187036.db2.gz CSKIKUFQZOLBHT-DPKWMRNTSA-N -1 0 459.893 5.665 40 30 JKEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N=Nc4ccc(C)cc4)cc3)C2=O)cc1 ZINC000408529754 570187396 /nfs/dbraw/zinc/18/73/96/570187396.db2.gz DCQUSJZSNHCRMP-HSGJDDQRSA-N -1 0 455.474 5.021 40 30 JKEBRM COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N=Nc4ccc(C)cc4)cc3)C2=O)cc1 ZINC000408529764 570187420 /nfs/dbraw/zinc/18/74/20/570187420.db2.gz DCQUSJZSNHCRMP-LSTNGTEHSA-N -1 0 455.474 5.021 40 30 JKEBRM O=C([O-])c1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)ccc1OCc1ccccc1 ZINC000408531074 570187930 /nfs/dbraw/zinc/18/79/30/570187930.db2.gz NXRWAAKSJSGDMZ-BKUYFWCQSA-N -1 0 464.930 5.509 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Br)c3[O-])S2)cc1 ZINC000408533874 570189225 /nfs/dbraw/zinc/18/92/25/570189225.db2.gz SRZPMHWWVPGHKP-AUWJEWJLSA-N -1 0 468.170 5.117 40 30 JKEBRM Cc1[n-]n(-c2ccc(Br)cc2C)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000408534873 570189662 /nfs/dbraw/zinc/18/96/62/570189662.db2.gz RONWNWPHBRAZNX-BOPFTXTBSA-N -1 0 455.381 5.288 40 30 JKEBRM O=C([O-])c1ccc(COc2cccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)c2)cc1 ZINC000409276498 570189878 /nfs/dbraw/zinc/18/98/78/570189878.db2.gz RXAIPVGXEDRTBS-UHFFFAOYSA-N -1 0 481.552 5.604 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)o2)cc1Cl ZINC000409277163 570190012 /nfs/dbraw/zinc/19/00/12/570190012.db2.gz ZZVVZYLBAUXPPX-UHFFFAOYSA-N -1 0 475.932 5.938 40 30 JKEBRM Cc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c2ccccc2n1CC(=O)[O-] ZINC000409277845 570190259 /nfs/dbraw/zinc/19/02/59/570190259.db2.gz BFKYOWSLNLBNTE-UHFFFAOYSA-N -1 0 476.492 5.040 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc([O-])ccc2[N+](=O)[O-])cc1C(C)C ZINC000409278122 570190271 /nfs/dbraw/zinc/19/02/71/570190271.db2.gz CXCZERKMLNRRJB-UHFFFAOYSA-N -1 0 486.528 5.390 40 30 JKEBRM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408536852 570190639 /nfs/dbraw/zinc/19/06/39/570190639.db2.gz STVAFMWJNXLGGC-VWGAXUEGSA-N -1 0 479.418 5.722 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408537582 570190873 /nfs/dbraw/zinc/19/08/73/570190873.db2.gz FWGMGFBHUZIXMO-XLNRJJMWSA-N -1 0 454.954 5.746 40 30 JKEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(N=Nc3ccc(C)cc3)cc2)C1=O ZINC000408537762 570190935 /nfs/dbraw/zinc/19/09/35/570190935.db2.gz XCHPTKBKUMPJCS-UOXWVOPISA-N -1 0 455.474 5.021 40 30 JKEBRM CCCCCCCCOc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000408538602 570191065 /nfs/dbraw/zinc/19/10/65/570191065.db2.gz AHZLSHJARKFDDC-PGMHBOJBSA-N -1 0 499.007 6.144 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c([N+](=O)[O-])c2)cc1C(C)C ZINC000409280898 570191137 /nfs/dbraw/zinc/19/11/37/570191137.db2.gz LAFNTVUVDOMGHR-UHFFFAOYSA-N -1 0 486.528 5.390 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc(I)cc3)c3ccccc32)o1 ZINC000408542206 570191734 /nfs/dbraw/zinc/19/17/34/570191734.db2.gz IENCJFVKOGZNPF-KSEXSDGBSA-N -1 0 470.266 5.336 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)S2)cc1 ZINC000408543134 570192023 /nfs/dbraw/zinc/19/20/23/570192023.db2.gz PIYDFCRXJWVWLB-UUYOSTAYSA-N -1 0 457.511 5.181 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccccc2OCC(=O)[O-])cc1C(C)C ZINC000409287750 570193026 /nfs/dbraw/zinc/19/30/26/570193026.db2.gz YUECNHDTMZGTKF-UHFFFAOYSA-N -1 0 499.567 5.240 40 30 JKEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)o2)c1 ZINC000409289547 570193489 /nfs/dbraw/zinc/19/34/89/570193489.db2.gz NLFKUSRMPWXEEI-UHFFFAOYSA-N -1 0 475.932 5.938 40 30 JKEBRM C[C@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1Cl)C(=O)[O-] ZINC000409298495 570196037 /nfs/dbraw/zinc/19/60/37/570196037.db2.gz OHBCJWYMXLRRKJ-HNNXBMFYSA-N -1 0 487.899 5.197 40 30 JKEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1[O-] ZINC000409325130 570201931 /nfs/dbraw/zinc/20/19/31/570201931.db2.gz XIYLUZJCVRUZGB-UHFFFAOYSA-N -1 0 499.590 5.115 40 30 JKEBRM Cc1c(C(=O)[O-])cccc1-c1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)o1 ZINC000409303955 570197508 /nfs/dbraw/zinc/19/75/08/570197508.db2.gz ISVKSCHLBVLJIT-UHFFFAOYSA-N -1 0 494.345 5.431 40 30 JKEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409305414 570197883 /nfs/dbraw/zinc/19/78/83/570197883.db2.gz MRGVMGPBGPFNNM-UHFFFAOYSA-N -1 0 455.139 5.177 40 30 JKEBRM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1O[C@H](C)C(=O)[O-] ZINC000409306169 570197992 /nfs/dbraw/zinc/19/79/92/570197992.db2.gz PDCIDYUVNDAWKW-MRXNPFEDSA-N -1 0 497.979 5.230 40 30 JKEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2C)o1 ZINC000409312714 570199474 /nfs/dbraw/zinc/19/94/74/570199474.db2.gz HENDWALYUZRJCV-UHFFFAOYSA-N -1 0 494.345 5.260 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000409315882 570200220 /nfs/dbraw/zinc/20/02/20/570200220.db2.gz XFPWGFRIGBEAEE-CQSZACIVSA-N -1 0 494.345 5.513 40 30 JKEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2C)o1 ZINC000409321194 570201237 /nfs/dbraw/zinc/20/12/37/570201237.db2.gz DXRFITKEVZFVNM-UHFFFAOYSA-N -1 0 494.345 5.260 40 30 JKEBRM 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O=C([O-])c1ccc(Cn2cc(CN=Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccccc32)o1 ZINC000009265597 526371070 /nfs/dbraw/zinc/37/10/70/526371070.db2.gz BVKUYWYYPFRLGG-NSKAYECMSA-N -1 0 472.379 5.354 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)o1 ZINC000016480185 526395660 /nfs/dbraw/zinc/39/56/60/526395660.db2.gz CUZYQIPEPDHBAI-FIDUNROLSA-N -1 0 480.545 6.449 40 30 JKEBRM O=C(Nc1cccc(/N=C/c2cc(Cl)cc(Br)c2[O-])c1)c1ccccc1Cl ZINC000003140491 527324089 /nfs/dbraw/zinc/32/40/89/527324089.db2.gz OYHAURJUYTXXTC-BHGWPJFGSA-N -1 0 464.146 6.464 40 30 JKEBRM O=[N+]([O-])c1ccc(N=NCc2ccc(OC(F)F)cc2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012312123 527359621 /nfs/dbraw/zinc/35/96/21/527359621.db2.gz ZYRXAONOSYIMRD-WYMPLXKRSA-N -1 0 496.879 5.096 40 30 JKEBRM O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Br)cc(Br)c2[O-])c(Cl)c1 ZINC000016385803 527364327 /nfs/dbraw/zinc/36/43/27/527364327.db2.gz HJMBETHRYACLNW-AWQFTUOYSA-N -1 0 491.567 5.400 40 30 JKEBRM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4cccc5c(Br)cccc45)nc3c2)c1 ZINC000016431557 527369158 /nfs/dbraw/zinc/36/91/58/527369158.db2.gz PTUUWFWZJRRZAS-LGJNPRDNSA-N -1 0 488.297 6.775 40 30 JKEBRM O=S(=O)(C(N=Nc1ccc(Br)cc1)=C([O-])c1ccc(Cl)cc1)c1ccccc1 ZINC000016490975 527591276 /nfs/dbraw/zinc/59/12/76/527591276.db2.gz UOCCTXJCZZCSKQ-GFMRDNFCSA-N -1 0 477.767 5.185 40 30 JKEBRM O=S(=O)(C(N=Nc1ccc(Cl)cc1Cl)=C([O-])c1cccc2ccccc21)c1ccccc1 ZINC000006528389 527593021 /nfs/dbraw/zinc/59/30/21/527593021.db2.gz NXRJLHUUGAPQQT-COOPMVRXSA-N -1 0 483.376 6.229 40 30 JKEBRM O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)/N=C/c1ccccc1O ZINC000005119214 527647366 /nfs/dbraw/zinc/64/73/66/527647366.db2.gz BUXWGKGRZZJOEZ-PLUOQXPISA-N -1 0 467.590 5.990 40 30 JKEBRM Cc1[n-]n(-c2ncc(-c3ccc(Br)cc3)s2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000000827873 553789238 /nfs/dbraw/zinc/78/92/38/553789238.db2.gz OWUAQKDAFQOUGI-OAQYLSRUSA-N -1 0 490.386 5.568 40 30 JKEBRM N#Cc1c(=O)n(CC(=O)[O-])nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)c(Cl)c1 ZINC000001612676 553980538 /nfs/dbraw/zinc/98/05/38/553980538.db2.gz MBUITOGHNBPJGL-UHFFFAOYSA-N -1 0 469.111 5.147 40 30 JKEBRM Cc1cccc(/N=C2\S/C(=C\c3ccc(OCC(=O)[O-])cc3)C(=O)N2c2cccc(C)c2)c1 ZINC000002092603 554036134 /nfs/dbraw/zinc/03/61/34/554036134.db2.gz ZLLCPRIZUMYNHD-WTTGCPTKSA-N -1 0 458.539 5.575 40 30 JKEBRM [O-]c1ccccc1-c1nc(NN=Cc2c(F)c(F)c(F)c(F)c2F)cc(-c2ccccc2)n1 ZINC000008398831 554573732 /nfs/dbraw/zinc/57/37/32/554573732.db2.gz XLVNOPKXWPXOMA-VPUKRXIYSA-N -1 0 456.374 5.658 40 30 JKEBRM Cc1cc(N=c2[nH]c3ccccc3s2)n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)n1 ZINC000008856013 554751862 /nfs/dbraw/zinc/75/18/62/554751862.db2.gz WDJOLNFXIWTUFT-PGMHBOJBSA-N -1 0 455.348 5.166 40 30 JKEBRM Cc1nn(Cc2ccc(C)cc2)c(C)c1CN=Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl ZINC000013350391 555380328 /nfs/dbraw/zinc/38/03/28/555380328.db2.gz KLSSGXJKLBHRET-KTZMUZOWSA-N -1 0 466.756 5.356 40 30 JKEBRM Cc1cc(N=NC(C)c2cccc(N)c2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548658 555490581 /nfs/dbraw/zinc/49/05/81/555490581.db2.gz BCLGNXAWFYCVKB-OPEKNORGSA-N -1 0 491.187 5.101 40 30 JKEBRM O=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000013549035 555490810 /nfs/dbraw/zinc/49/08/10/555490810.db2.gz FQOXGDITIJHOFL-WRANEOQNSA-N -1 0 496.342 5.872 40 30 JKEBRM Cc1ccc(N=Nc2c(=O)n(-c3nc(C(C)(C)C)cs3)[n-]c2-c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000013601513 555530061 /nfs/dbraw/zinc/53/00/61/555530061.db2.gz RLEQYMFLINBFJT-SZXQPVLSSA-N -1 0 476.562 5.185 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])cc3)nc2c1 ZINC000022753027 555953076 /nfs/dbraw/zinc/95/30/76/555953076.db2.gz UGQBVFTWCJMZTH-WOLHVBPDSA-N -1 0 494.345 7.135 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])cc3)nc2c1 ZINC000022753036 555953101 /nfs/dbraw/zinc/95/31/01/555953101.db2.gz HKCGLSMKVYWNOS-WOLHVBPDSA-N -1 0 494.345 7.135 40 30 JKEBRM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])cc1 ZINC000022757329 555954407 /nfs/dbraw/zinc/95/44/07/555954407.db2.gz VWSYPGPIKKQONL-VULFUBBASA-N -1 0 496.976 5.518 40 30 JKEBRM Cc1nn(Cc2ccccc2)c(Cl)c1CN=Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl ZINC000012590603 556086619 /nfs/dbraw/zinc/08/66/19/556086619.db2.gz RLYRIEUKAAYULT-HCGXMYGOSA-N -1 0 473.147 5.393 40 30 JKEBRM COc1ccc(CCNC(=O)c2ccccc2/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1OC ZINC000017025263 556204610 /nfs/dbraw/zinc/20/46/10/556204610.db2.gz DNPRWWLTQVSJRB-MUXKCCDJSA-N -1 0 473.356 5.439 40 30 JKEBRM Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=C/c3c4ccccc4nc4cc(Cl)ccc34)cc2)n1 ZINC000017175423 556232050 /nfs/dbraw/zinc/23/20/50/556232050.db2.gz BNTXZXFPFJCGLJ-RWPZCVJISA-N -1 0 487.972 5.691 40 30 JKEBRM COc1ccc(O)c(/C=N/c2cc(Cl)c(Cl)cc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000017722461 556264593 /nfs/dbraw/zinc/26/45/93/556264593.db2.gz LSMCMEZYLSESIW-FSJBWODESA-N -1 0 451.331 5.259 40 30 JKEBRM O=[N+]([O-])c1ccc(C=Nn2c(-n3nc(C(F)(F)F)cc3-c3ccc(Cl)cc3)n[n-]c2=S)cc1 ZINC000013115373 556322428 /nfs/dbraw/zinc/32/24/28/556322428.db2.gz XWLVTPUGATXEIK-YSURURNPSA-N -1 0 493.858 5.256 40 30 JKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000032112017 556420801 /nfs/dbraw/zinc/42/08/01/556420801.db2.gz QOWTZHQSCWNXLY-KVSWJAHQSA-N -1 0 467.739 8.064 40 30 JKEBRM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1[O-] ZINC000032114856 556421566 /nfs/dbraw/zinc/42/15/66/556421566.db2.gz CFBPCBDKZYWOBP-YCPBAFNGSA-N -1 0 459.792 5.799 40 30 JKEBRM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000032115449 556422672 /nfs/dbraw/zinc/42/26/72/556422672.db2.gz VALXQFCWJKXDNS-MWRNPHMMSA-N -1 0 498.110 7.299 40 30 JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@H]1[C@@]2(C)CC[C@@H]2C(C)(C)C(=O)C=C[C@@]12C)C(=O)[O-] ZINC000514288114 560035499 /nfs/dbraw/zinc/03/54/99/560035499.db2.gz PIOPKGSSDJNWCL-GRUCONSJSA-N -1 0 452.679 7.384 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000042851758 563162884 /nfs/dbraw/zinc/16/28/84/563162884.db2.gz PFCVZKFJHRCLCC-PGOIBATFSA-N -1 0 472.710 6.060 40 30 biogenic,in-vitro JKEBRM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)S2)c(C)c1 ZINC000059459404 569604073 /nfs/dbraw/zinc/60/40/73/569604073.db2.gz UINABCGUIFXPHU-NVNXTCNLSA-N -1 0 482.197 5.426 40 30 JKEBRM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(Br)c([O-])c(Br)c3)S2)c1 ZINC000059459428 569604151 /nfs/dbraw/zinc/60/41/51/569604151.db2.gz NBEKZPLLVXMXSW-NVNXTCNLSA-N -1 0 482.197 5.426 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2cc(C(F)(F)F)ccc2N2CCCC2)c1 ZINC000059462029 569604356 /nfs/dbraw/zinc/60/43/56/569604356.db2.gz KHNQYJXQLDUXBM-AUEPDCJTSA-N -1 0 458.234 5.433 40 30 JKEBRM Cc1ccc(-c2nc(N=NCc3cc(Cl)cc(Cl)c3[O-])sc2-c2ccccc2)cc1 ZINC000059484366 569605040 /nfs/dbraw/zinc/60/50/40/569605040.db2.gz ZMGKMMFSFXYRIG-LGJNPRDNSA-N -1 0 454.382 7.244 40 30 JKEBRM C[C@@H](Sc1nc2ccc(/N=C/c3ccc([O-])c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1 ZINC000059488177 569605400 /nfs/dbraw/zinc/60/54/00/569605400.db2.gz ORLWZEALEZMSDM-WMJRALALSA-N -1 0 485.572 5.237 40 30 JKEBRM C[C@H](Sc1nc2ccc(/N=C/c3ccc([O-])c([N+](=O)[O-])c3)cc2s1)C(=O)Nc1nccs1 ZINC000059488176 569605417 /nfs/dbraw/zinc/60/54/17/569605417.db2.gz ORLWZEALEZMSDM-ZOCVZFIWSA-N -1 0 485.572 5.237 40 30 JKEBRM CC1(C)[C@H]2C[C@@H]1CCC2=CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000033770012 569634196 /nfs/dbraw/zinc/63/41/96/569634196.db2.gz XKAUGVZGOJEIFA-SWZQZJFOSA-N -1 0 474.970 5.439 40 30 JKEBRM CCc1nnc(SCc2ccccc2)n1[N-]C(=S)NC(=O)c1ccc(-c2ccc(C)c(C)c2)o1 ZINC000033789417 569635199 /nfs/dbraw/zinc/63/51/99/569635199.db2.gz RFDCGPDHVMWFTO-UHFFFAOYSA-N -1 0 491.642 5.679 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000033881983 569636946 /nfs/dbraw/zinc/63/69/46/569636946.db2.gz JGSJQDISELNWDP-UUYOSTAYSA-N -1 0 494.956 5.517 40 30 JKEBRM C[C@H](C(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000068568583 569691242 /nfs/dbraw/zinc/69/12/42/569691242.db2.gz LYZCGZWGQVKVSU-UWTATZPHSA-N -1 0 492.125 5.717 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656387 569705940 /nfs/dbraw/zinc/70/59/40/569705940.db2.gz VPRKLWVNOXBCLS-UHCYRAGWSA-N -1 0 452.919 5.922 40 30 JKEBRM CN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035657271 569705945 /nfs/dbraw/zinc/70/59/45/569705945.db2.gz HBSWWUWSFCPMNU-LEMJEDKYSA-N -1 0 478.957 5.851 40 30 JKEBRM CCN1C(=O)/C(=C\c2cn(Cc3ccccc3)c3ccccc23)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656856 569705962 /nfs/dbraw/zinc/70/59/62/569705962.db2.gz IRBFTFLNSGILOZ-CIKNCDAESA-N -1 0 481.577 6.012 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656438 569705975 /nfs/dbraw/zinc/70/59/75/569705975.db2.gz JAWXIPSMUDHGHV-PGBYLALNSA-N -1 0 463.471 5.177 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000083310024 569708507 /nfs/dbraw/zinc/70/85/07/569708507.db2.gz IKGFWWSZPGBNOH-LKCMCXFZSA-N -1 0 499.636 6.729 40 30 JKEBRM CCOC(=O)c1ccccc1Oc1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000100209595 569755497 /nfs/dbraw/zinc/75/54/97/569755497.db2.gz GLUDIOYGBKMOIY-UVHMKAGCSA-N -1 0 474.391 6.039 40 30 JKEBRM C/C(=N\c1ccc2c(c1)C(=O)c1ccccc1C2=O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100370445 569758390 /nfs/dbraw/zinc/75/83/90/569758390.db2.gz KIDLUJWSWLOBKG-KCSSXMTESA-N -1 0 484.511 5.612 40 30 JKEBRM CCCCCCCCCCCCCCCC[N-]C(=S)SCC(=O)N(CCC#N)CCC#N ZINC000100934579 569776475 /nfs/dbraw/zinc/77/64/75/569776475.db2.gz CQNVSPURKRYDKI-UHFFFAOYSA-N -1 0 480.788 6.731 40 30 JKEBRM O=C(CSc1nc2ccc(N=Cc3cc([N+](=O)[O-])ccc3[O-])cc2s1)c1ccc(F)cc1 ZINC000100457534 569761495 /nfs/dbraw/zinc/76/14/95/569761495.db2.gz SQAGMAQGOYNKSK-BHGWPJFGSA-N -1 0 467.503 5.775 40 30 JKEBRM CCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000100494976 569762234 /nfs/dbraw/zinc/76/22/34/569762234.db2.gz ZZTABKTUEZPAID-UHFFFAOYSA-N -1 0 455.764 6.226 40 30 JKEBRM CCCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100494977 569762235 /nfs/dbraw/zinc/76/22/35/569762235.db2.gz CNFMCWJNFYPGON-UHFFFAOYSA-N -1 0 489.316 6.592 40 30 JKEBRM CCCCCCCCCCCCCC(=O)[N-]S(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1 ZINC000100543839 569764177 /nfs/dbraw/zinc/76/41/77/569764177.db2.gz DKLWDGOSLSUZRQ-IMVLJIQESA-N -1 0 480.675 5.524 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000100864233 569772837 /nfs/dbraw/zinc/77/28/37/569772837.db2.gz XDXMNCYFOMQSNQ-CJLVFECKSA-N -1 0 469.628 6.530 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(-c3nc4cc([C@@H](C)CC)ccc4o3)cc2)c1[O-] ZINC000100953478 569777750 /nfs/dbraw/zinc/77/77/50/569777750.db2.gz SBYMDMJEDONQOI-DGLVQCRBSA-N -1 0 459.502 6.771 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCCC)C(=O)[O-])C2=O)cc1OC ZINC000101011282 569779121 /nfs/dbraw/zinc/77/91/21/569779121.db2.gz OWRMZTRCCJDWJJ-YQPBSLOJSA-N -1 0 493.691 6.279 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000101014605 569779199 /nfs/dbraw/zinc/77/91/99/569779199.db2.gz QAGUASUCFQRGAG-KQWNVCNZSA-N -1 0 499.654 6.539 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])[C@@H](C)CC)C2=O)cc1 ZINC000101014823 569779213 /nfs/dbraw/zinc/77/92/13/569779213.db2.gz TVGBEGBNYIJFAJ-CWQRQWGPSA-N -1 0 463.665 6.126 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OC ZINC000101014551 569779222 /nfs/dbraw/zinc/77/92/22/569779222.db2.gz OSLGCXUIZPMMPT-NOMGLIDZSA-N -1 0 451.610 5.109 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCCC)C(=O)[O-])C2=O)cc1 ZINC000101014811 569779257 /nfs/dbraw/zinc/77/92/57/569779257.db2.gz WONHOEKFUCEYPC-VBIUYMIYSA-N -1 0 463.665 6.271 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1OC ZINC000101014976 569779307 /nfs/dbraw/zinc/77/93/07/569779307.db2.gz ORKOCJWKQFMWQK-OXFOMQGGSA-N -1 0 493.691 6.133 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OCC ZINC000101015159 569779314 /nfs/dbraw/zinc/77/93/14/569779314.db2.gz FCRSZSWBAMRKOA-NXLNCYEBSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OC ZINC000101014968 569779321 /nfs/dbraw/zinc/77/93/21/569779321.db2.gz ORKOCJWKQFMWQK-HLUQLMNCSA-N -1 0 493.691 6.133 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC)C(=O)[O-])C2=O)cc1OC ZINC000101014927 569779323 /nfs/dbraw/zinc/77/93/23/569779323.db2.gz OLYLREVYMHJZEN-MHVBHLRWSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](C)C(=O)[O-])C2=O)cc1OC ZINC000101014913 569779332 /nfs/dbraw/zinc/77/93/32/569779332.db2.gz JUPXVGRFEZPTBU-IQTKLPHMSA-N -1 0 465.637 5.497 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OCC ZINC000101015137 569779344 /nfs/dbraw/zinc/77/93/44/569779344.db2.gz WEIUBZQILONRIZ-QFGIDJEJSA-N -1 0 479.664 5.889 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])[C@H](C)CC)C2=O)cc1 ZINC000101014830 569779364 /nfs/dbraw/zinc/77/93/64/569779364.db2.gz TVGBEGBNYIJFAJ-ZCIDVOINSA-N -1 0 463.665 6.126 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OC ZINC000101014919 569779371 /nfs/dbraw/zinc/77/93/71/569779371.db2.gz JUPXVGRFEZPTBU-HSSTVOHKSA-N -1 0 465.637 5.497 40 30 JKEBRM CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OCC ZINC000101015177 569779442 /nfs/dbraw/zinc/77/94/42/569779442.db2.gz CCYYHYINUNJGDC-SZZFLCPMSA-N -1 0 493.691 6.278 40 30 JKEBRM CCCCCCCCOP(=O)([N-]S(=O)(=O)c1ccccc1)OCCCCCCCC ZINC000101084802 569781889 /nfs/dbraw/zinc/78/18/89/569781889.db2.gz BHESTBBSALDFDO-UHFFFAOYSA-N -1 0 461.605 6.827 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2c(Br)cc([O-])cc2Br)c1 ZINC000038162395 569799595 /nfs/dbraw/zinc/79/95/95/569799595.db2.gz BCGRPQDDVMPKKD-YAXRCOADSA-N -1 0 494.921 5.044 40 30 JKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-] ZINC000038162393 569799609 /nfs/dbraw/zinc/79/96/09/569799609.db2.gz IEEIKGOMAVNBDL-YAXRCOADSA-N -1 0 494.921 5.044 40 30 JKEBRM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c(Cl)c1 ZINC000038162575 569799717 /nfs/dbraw/zinc/79/97/17/569799717.db2.gz PZYZFFXVPKAHMJ-KIBLKLHPSA-N -1 0 490.140 6.013 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2c(-c3ccco3)nc3ccc(Cl)cn32)c1 ZINC000038170534 569799768 /nfs/dbraw/zinc/79/97/68/569799768.db2.gz YBZISVMIPOBJDK-ODCIPOBUSA-N -1 0 461.659 5.375 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)nc2c1 ZINC000038180016 569800206 /nfs/dbraw/zinc/80/02/06/569800206.db2.gz OMWDGBHPFKMFMF-WOLHVBPDSA-N -1 0 494.345 7.135 40 30 JKEBRM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Br)cc([N+](=O)[O-])c4[O-])c3)nc2c1 ZINC000038180015 569800209 /nfs/dbraw/zinc/80/02/09/569800209.db2.gz MNVBKOUDXAOLJP-JUCPORTRSA-N -1 0 494.345 7.135 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000039866631 569812186 /nfs/dbraw/zinc/81/21/86/569812186.db2.gz KGPMKCYXGORJQI-XHFTXJRRSA-N -1 0 477.498 5.485 40 30 JKEBRM Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1N/N=C1\SC(=N)N=C1c1ccccc1 ZINC000102949564 569829840 /nfs/dbraw/zinc/82/98/40/569829840.db2.gz LWRSINMTWYSUEK-WHTQAWPESA-N -1 0 484.006 5.345 40 30 JKEBRM COc1ccc(O)c(/C=N\c2cc(Cl)c(Cl)cc2[N-]S(=O)(=O)c2ccccc2)c1 ZINC000104116022 569841122 /nfs/dbraw/zinc/84/11/22/569841122.db2.gz LSMCMEZYLSESIW-FMCGGJTJSA-N -1 0 451.331 5.259 40 30 JKEBRM CCCCCCCCCCCCCCCCSCCOC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000104161937 569842211 /nfs/dbraw/zinc/84/22/11/569842211.db2.gz LOBSXKPIMAPCTL-KIHHCIJBSA-N -1 0 470.716 6.622 40 30 JKEBRM CCCCCCCCCCCCCCCc1c(N[C@@](C)(CC)[P@@H](=O)[O-])c(=O)n(C)n1C ZINC000104192262 569842676 /nfs/dbraw/zinc/84/26/76/569842676.db2.gz JRIZPGDZGMBFIZ-XMMPIXPASA-N -1 0 457.640 6.363 40 30 JKEBRM CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c([S-])c(C(O)(C(F)(F)F)C(F)(F)F)c1 ZINC000104234165 569843826 /nfs/dbraw/zinc/84/38/26/569843826.db2.gz KMTSNMKHNRGHEY-UHFFFAOYSA-N -1 0 498.329 5.897 40 30 JKEBRM COc1ccc(-c2csc(-n3[n-]c(C)c([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000105573060 569853173 /nfs/dbraw/zinc/85/31/73/569853173.db2.gz AUUNVBYCLGSCIC-QFIPXVFZSA-N -1 0 475.961 5.467 40 30 JKEBRM COc1ccc(-c2oc(/N=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000106095464 569853727 /nfs/dbraw/zinc/85/37/27/569853727.db2.gz ZEBIKELWAZAQIX-WKULSOCRSA-N -1 0 499.479 5.875 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC ZINC000106696139 569854691 /nfs/dbraw/zinc/85/46/91/569854691.db2.gz POAOCOLHOPMECA-PGMHBOJBSA-N -1 0 495.532 5.009 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000107809276 569857492 /nfs/dbraw/zinc/85/74/92/569857492.db2.gz JSKAOWPXQRPAGF-BKUYFWCQSA-N -1 0 491.638 5.933 40 30 JKEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4cc(Cl)ccc4Cl)o3)SC2=N)s1 ZINC000108160528 569858838 /nfs/dbraw/zinc/85/88/38/569858838.db2.gz FXBXAHODOVJYGC-GVVDVGIHSA-N -1 0 450.372 6.085 40 30 JKEBRM CC/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C(=O)[O-])CCCC4)c2C)C(=O)N1CC ZINC000108258256 569859306 /nfs/dbraw/zinc/85/93/06/569859306.db2.gz HMDNEMVHSHTENC-BFZMTNHXSA-N -1 0 457.621 5.045 40 30 JKEBRM [O-]c1ccc(-c2nc3cc(/N=C/c4cc(Br)ccc4O)ccc3o2)cc1Br ZINC000109502497 569860594 /nfs/dbraw/zinc/86/05/94/569860594.db2.gz DGVSSMOKCSOLDV-AUEPDCJTSA-N -1 0 488.135 6.182 40 30 JKEBRM Cc1cccc(COc2ccc(/C=C3/S/C(=N\c4cccc(C(=O)[O-])c4)N(C)C3=O)cc2)c1 ZINC000110724133 569860935 /nfs/dbraw/zinc/86/09/35/569860935.db2.gz SXRNGBJYNPLWPX-CHNNLWIBSA-N -1 0 458.539 5.506 40 30 JKEBRM C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000408615493 569974814 /nfs/dbraw/zinc/97/48/14/569974814.db2.gz AXLCAVZWGVKKFB-UHFFFAOYSA-N -1 0 470.978 5.575 40 30 JKEBRM C=CCn1cc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])c2ccccc21 ZINC000408630892 569982626 /nfs/dbraw/zinc/98/26/26/569982626.db2.gz DOICPHOMCSVAJL-JAIQZWGSSA-N -1 0 466.950 5.492 40 30 JKEBRM C=CCOc1ccc(C=C(Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)[O-])cc1OCC ZINC000408632150 569983442 /nfs/dbraw/zinc/98/34/42/569983442.db2.gz NXQXRGMNFBQZCX-NDENLUEZSA-N -1 0 487.965 5.315 40 30 JKEBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3c(OCC#N)ccc4ccccc43)C(=O)[O-])o2)c1 ZINC000408632517 569983718 /nfs/dbraw/zinc/98/37/18/569983718.db2.gz JKCLOOAAHCXCAP-HMAPJEAMSA-N -1 0 489.509 5.027 40 30 JKEBRM N#Cc1ccc(COc2ccc(Cl)cc2/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1 ZINC000408633700 569984733 /nfs/dbraw/zinc/98/47/33/569984733.db2.gz LOQLIGGOQCKLRY-UUYOSTAYSA-N -1 0 461.930 5.885 40 30 JKEBRM C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)[O-] ZINC000408634479 569985160 /nfs/dbraw/zinc/98/51/60/569985160.db2.gz VCIMJIOZXVUYJW-HMAPJEAMSA-N -1 0 492.940 5.782 40 30 JKEBRM C#CCOc1ccc(Br)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408634772 569985253 /nfs/dbraw/zinc/98/52/53/569985253.db2.gz UHPCNLAPZANPRL-BOPFTXTBSA-N -1 0 490.766 5.117 40 30 JKEBRM C=CCOc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1Br ZINC000408634594 569985293 /nfs/dbraw/zinc/98/52/93/569985293.db2.gz SCWLUMUNRBBWMP-BOPFTXTBSA-N -1 0 492.782 5.670 40 30 JKEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)s1 ZINC000225621961 570010343 /nfs/dbraw/zinc/01/03/43/570010343.db2.gz JKLMHPAGRLLFIF-UHFFFAOYSA-N -1 0 495.051 5.140 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000408694540 570017035 /nfs/dbraw/zinc/01/70/35/570017035.db2.gz JKSMKXZPVNAIQT-LFVJCYFKSA-N -1 0 488.584 5.106 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccc(Br)cn43)o2)cc1 ZINC000408721551 570027079 /nfs/dbraw/zinc/02/70/79/570027079.db2.gz SPWZGWQAIWVROQ-BRJLIKDPSA-N -1 0 476.286 6.066 40 30 JKEBRM COc1ccc(-c2oc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])c(C#N)c2-c2cccc(OC)c2)cc1 ZINC000408722343 570027311 /nfs/dbraw/zinc/02/73/11/570027311.db2.gz HMZOIQSNSFTANS-RWPZCVJISA-N -1 0 469.453 5.867 40 30 JKEBRM O=C1NC(=Nc2ccccc2Cl)S/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000408726351 570028126 /nfs/dbraw/zinc/02/81/26/570028126.db2.gz SHUMANFPXRMEHA-QPEQYQDCSA-N -1 0 488.588 5.462 40 30 JKEBRM CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc(Br)c1O ZINC000408750023 570033877 /nfs/dbraw/zinc/03/38/77/570033877.db2.gz WIZLUGCRGFSOSD-VIZOYTHASA-N -1 0 488.190 5.752 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)S2)cc1 ZINC000408756596 570035517 /nfs/dbraw/zinc/03/55/17/570035517.db2.gz WQPZJDRGJNSPLW-NDENLUEZSA-N -1 0 452.919 5.752 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000408761851 570037049 /nfs/dbraw/zinc/03/70/49/570037049.db2.gz BTWFSRODSCWLHW-HAHDFKILSA-N -1 0 458.539 5.418 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Br)c3[O-])S2)cc1 ZINC000408763846 570037509 /nfs/dbraw/zinc/03/75/09/570037509.db2.gz PFAYWDOEKCRSFC-NVNXTCNLSA-N -1 0 482.197 5.371 40 30 JKEBRM Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1ccc(I)c(C)c1 ZINC000408768185 570038225 /nfs/dbraw/zinc/03/82/25/570038225.db2.gz CPKZVERRLPJSSA-WYMPLXKRSA-N -1 0 472.326 5.764 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1 ZINC000408770675 570038658 /nfs/dbraw/zinc/03/86/58/570038658.db2.gz AEQRJVMPCDJQQS-XQNSMLJCSA-N -1 0 472.928 5.314 40 30 JKEBRM Cc1cc(/C=N/c2cc(C(=O)[O-])ccc2Cl)c(C)n1-c1ccc(I)c(C)c1 ZINC000408771771 570039033 /nfs/dbraw/zinc/03/90/33/570039033.db2.gz CPHUQZJTYXAYSU-BHGWPJFGSA-N -1 0 492.744 6.109 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)S1 ZINC000408772792 570039303 /nfs/dbraw/zinc/03/93/03/570039303.db2.gz FSBVBZAKFIPHOA-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1F ZINC000408773070 570039541 /nfs/dbraw/zinc/03/95/41/570039541.db2.gz SJFFJHRGYVWPAX-XQNSMLJCSA-N -1 0 470.500 5.108 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000408774855 570039885 /nfs/dbraw/zinc/03/98/85/570039885.db2.gz XVHTYFZIGHAEIZ-PCLIKHOPSA-N -1 0 484.527 5.416 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000408775063 570039977 /nfs/dbraw/zinc/03/99/77/570039977.db2.gz YKIFLFUOWXLRNC-BUVRLJJBSA-N -1 0 497.938 5.186 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1cccc(C)c1 ZINC000408775899 570040231 /nfs/dbraw/zinc/04/02/31/570040231.db2.gz WFPPZCMIFSMAEW-LFVJCYFKSA-N -1 0 486.955 5.622 40 30 JKEBRM Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(I)c(C)c1 ZINC000408776562 570040385 /nfs/dbraw/zinc/04/03/85/570040385.db2.gz VXXUUCFJPGYYAR-FSJBWODESA-N -1 0 458.299 5.456 40 30 JKEBRM Cc1cc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)c(C)n1-c1ccc(I)cc1 ZINC000408786317 570043281 /nfs/dbraw/zinc/04/32/81/570043281.db2.gz PHBNJYUIKKWJTQ-KSEXSDGBSA-N -1 0 478.717 5.801 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2)c1 ZINC000408786433 570043287 /nfs/dbraw/zinc/04/32/87/570043287.db2.gz JYEJSHBPLNBJEV-BKUYFWCQSA-N -1 0 464.930 5.509 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000408788651 570043558 /nfs/dbraw/zinc/04/35/58/570043558.db2.gz FCDSAJBNWHZXFQ-LXIZZWGISA-N -1 0 474.586 5.092 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 ZINC000408789440 570043694 /nfs/dbraw/zinc/04/36/94/570043694.db2.gz JFOPBGMFNSEUDM-OLCXPRTASA-N -1 0 487.625 6.324 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1cccc2ccccc21 ZINC000408790329 570043820 /nfs/dbraw/zinc/04/38/20/570043820.db2.gz VQTDUCHMHIWLEL-PDSYLDJCSA-N -1 0 481.577 6.179 40 30 JKEBRM CN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408790136 570043836 /nfs/dbraw/zinc/04/38/36/570043836.db2.gz NYLOUYZEVUAIKQ-IVRRFPEOSA-N -1 0 485.540 5.761 40 30 JKEBRM Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)c1C ZINC000408791202 570044005 /nfs/dbraw/zinc/04/40/05/570044005.db2.gz WRAAARIMVKVBKS-UCQKPKSFSA-N -1 0 458.539 5.472 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408794339 570044171 /nfs/dbraw/zinc/04/41/71/570044171.db2.gz RYNBUVHUNQVUOM-YVQDBNNVSA-N -1 0 483.889 5.440 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408793942 570044235 /nfs/dbraw/zinc/04/42/35/570044235.db2.gz GSGJXMWHRORZCT-AMQQTSRNSA-N -1 0 489.509 5.106 40 30 JKEBRM CCOc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000408794482 570044252 /nfs/dbraw/zinc/04/42/52/570044252.db2.gz SJJCJZSJNBZWRU-UJJGPDFLSA-N -1 0 451.331 5.324 40 30 JKEBRM O=C([O-])c1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)S2)cc1 ZINC000408819400 570051511 /nfs/dbraw/zinc/05/15/11/570051511.db2.gz QQLICJKHEVTZDP-QRVIBDJDSA-N -1 0 471.513 5.419 40 30 JKEBRM O=C([O-])c1cc(N=C2NC(=O)/C(=C/c3ccccc3OCc3cccc(Cl)c3)S2)ccc1Cl ZINC000408820389 570051799 /nfs/dbraw/zinc/05/17/99/570051799.db2.gz VSWAJEWYHRCGQU-NHDPSOOVSA-N -1 0 499.375 6.162 40 30 JKEBRM C#CCOc1ccc2ccccc2c1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408832953 570052880 /nfs/dbraw/zinc/05/28/80/570052880.db2.gz SJMWASVRKHJMJF-AQTBWJFISA-N -1 0 498.844 5.190 40 30 JKEBRM Cc1cc(I)ccc1/N=C\c1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408845174 570054357 /nfs/dbraw/zinc/05/43/57/570054357.db2.gz LHOZSSUTDQSRSR-CFRMEGHHSA-N -1 0 471.294 5.627 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1 ZINC000408845468 570054480 /nfs/dbraw/zinc/05/44/80/570054480.db2.gz FPMUUAQTFYSQNB-NHDPSOOVSA-N -1 0 499.375 6.162 40 30 JKEBRM COc1cc(/C=N\c2cccc(I)c2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408849693 570055270 /nfs/dbraw/zinc/05/52/70/570055270.db2.gz XYYFSXOBMGVXNO-CFRMEGHHSA-N -1 0 487.293 5.328 40 30 JKEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1)C(=O)[O-] ZINC000408850012 570055271 /nfs/dbraw/zinc/05/52/71/570055271.db2.gz CTEXEEQNOBBUSB-CJYHTDBRSA-N -1 0 450.560 5.475 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000408852970 570055923 /nfs/dbraw/zinc/05/59/23/570055923.db2.gz KEOAFCTWLHPXJF-KOEQRZSOSA-N -1 0 466.537 5.277 40 30 JKEBRM COC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cc1Cl ZINC000408853906 570056034 /nfs/dbraw/zinc/05/60/34/570056034.db2.gz ZODUNGSABODNJU-LGJNPRDNSA-N -1 0 453.878 5.163 40 30 JKEBRM CCCCOC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cc1 ZINC000408854167 570056169 /nfs/dbraw/zinc/05/61/69/570056169.db2.gz YYYLIHWSTSZWLA-OGLMXYFKSA-N -1 0 461.514 5.680 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)cc1 ZINC000408856698 570056666 /nfs/dbraw/zinc/05/66/66/570056666.db2.gz KRKBQNQKTJXHBA-NTFVMDSBSA-N -1 0 470.550 6.588 40 30 JKEBRM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S/C1=N\c1ccccc1 ZINC000408857534 570056788 /nfs/dbraw/zinc/05/67/88/570056788.db2.gz KIPBLJNOSALBDO-WABFXLOQSA-N -1 0 486.593 6.828 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)cc2C)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408858624 570056947 /nfs/dbraw/zinc/05/69/47/570056947.db2.gz QYQPLEJCKCROCA-MYKKPKGFSA-N -1 0 492.744 6.109 40 30 JKEBRM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000408861820 570057423 /nfs/dbraw/zinc/05/74/23/570057423.db2.gz AYQJIOGNZJLKOY-RDSBFDECSA-N -1 0 486.593 6.828 40 30 JKEBRM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N\c1ccccc1 ZINC000408861824 570057460 /nfs/dbraw/zinc/05/74/60/570057460.db2.gz AYQJIOGNZJLKOY-WABFXLOQSA-N -1 0 486.593 6.828 40 30 JKEBRM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)S1 ZINC000408867057 570058300 /nfs/dbraw/zinc/05/83/00/570058300.db2.gz HZSXKQYUWYUVQG-NVNXTCNLSA-N -1 0 498.196 5.126 40 30 JKEBRM COc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408878495 570062268 /nfs/dbraw/zinc/06/22/68/570062268.db2.gz BKBSZNJBIYWEBG-PVJPHKSUSA-N -1 0 467.547 5.492 40 30 JKEBRM CCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])S/C1=N\c1ccc(C)cc1 ZINC000408906721 570070926 /nfs/dbraw/zinc/07/09/26/570070926.db2.gz JWGQDOHVNMJAOX-ZUJMPGSOSA-N -1 0 496.224 5.850 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408908732 570071704 /nfs/dbraw/zinc/07/17/04/570071704.db2.gz CXABMCNNTMDWTO-VTNSRFBWSA-N -1 0 487.043 7.664 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccccc3)N([C@H](C)c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000408909198 570071783 /nfs/dbraw/zinc/07/17/83/570071783.db2.gz GRJKQANWBHJEGC-ANPMGERTSA-N -1 0 488.565 5.524 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408910580 570072447 /nfs/dbraw/zinc/07/24/47/570072447.db2.gz HCPJEZMCIBTMCD-MDIFQPDJSA-N -1 0 467.547 5.554 40 30 JKEBRM CC(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccccc1 ZINC000408910834 570072572 /nfs/dbraw/zinc/07/25/72/570072572.db2.gz LQSHFPMFLQZUHO-HFKVMNANSA-N -1 0 466.946 6.311 40 30 JKEBRM COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408911713 570073180 /nfs/dbraw/zinc/07/31/80/570073180.db2.gz CKXZWYORNQPBAZ-UHFFFAOYSA-N -1 0 493.309 5.198 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2CCc2ccccc2)cc1 ZINC000408912250 570073343 /nfs/dbraw/zinc/07/33/43/570073343.db2.gz MODJUHVMJDQICI-BDOZFWBASA-N -1 0 472.566 5.305 40 30 JKEBRM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c1C)CCCC2 ZINC000408913904 570074273 /nfs/dbraw/zinc/07/42/73/570074273.db2.gz VYVAJDCGUDOIFV-VULFUBBASA-N -1 0 450.560 5.660 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000408914442 570074522 /nfs/dbraw/zinc/07/45/22/570074522.db2.gz PWEFTWREBOIQTE-FDAWAROLSA-N -1 0 452.598 7.011 40 30 JKEBRM COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c(OC)c1C ZINC000408916499 570075544 /nfs/dbraw/zinc/07/55/44/570075544.db2.gz DNPHZKZRWCNFRQ-IEALRCHKSA-N -1 0 488.565 5.515 40 30 JKEBRM CCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408918123 570076031 /nfs/dbraw/zinc/07/60/31/570076031.db2.gz GIZWIFLRJVKKRI-MAELQIJGSA-N -1 0 458.539 5.588 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000408929523 570079426 /nfs/dbraw/zinc/07/94/26/570079426.db2.gz KOEDETMFYUBHRK-QRPQPOARSA-N -1 0 496.589 5.313 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)c1[O-] ZINC000408930181 570079582 /nfs/dbraw/zinc/07/95/82/570079582.db2.gz SZYHLTLSHHPIIM-INCSMEFSSA-N -1 0 496.589 5.313 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3ccccc3OCc3ccccc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408931157 570080037 /nfs/dbraw/zinc/08/00/37/570080037.db2.gz HUFIWLAOCVTSLQ-WTTGCPTKSA-N -1 0 458.539 5.506 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3ccc(OC)c(C)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931439 570080183 /nfs/dbraw/zinc/08/01/83/570080183.db2.gz LPSXCCRDNTZGJU-RFPIQIMSSA-N -1 0 488.565 5.515 40 30 JKEBRM C=CCc1cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408931752 570080209 /nfs/dbraw/zinc/08/02/09/570080209.db2.gz PTEMSOKGJYLPFM-WDAJKHRISA-N -1 0 494.613 5.403 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3ccccc3OCc3ccc(F)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408932647 570080548 /nfs/dbraw/zinc/08/05/48/570080548.db2.gz DEEKEOFAQRIXRU-GWISFZTMSA-N -1 0 476.529 5.645 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408936132 570081519 /nfs/dbraw/zinc/08/15/19/570081519.db2.gz FNDLQJXSGAMWPM-JMIUGGIZSA-N -1 0 486.380 5.991 40 30 JKEBRM CCCCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cc1 ZINC000408939128 570082165 /nfs/dbraw/zinc/08/21/65/570082165.db2.gz IAGGAVUMFRSZRS-JFLMPSFJSA-N -1 0 452.938 6.153 40 30 JKEBRM C=CCOc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)c1 ZINC000408939377 570082326 /nfs/dbraw/zinc/08/23/26/570082326.db2.gz RZKWNBFVGZPXMO-KQWNVCNZSA-N -1 0 488.927 5.150 40 30 JKEBRM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408941424 570082658 /nfs/dbraw/zinc/08/26/58/570082658.db2.gz WMQQUJDEULEJKU-ZRGLNSHMSA-N -1 0 455.514 6.195 40 30 JKEBRM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408941413 570082704 /nfs/dbraw/zinc/08/27/04/570082704.db2.gz WMQQUJDEULEJKU-LSSBKUKYSA-N -1 0 455.514 6.195 40 30 JKEBRM Cc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408946532 570083625 /nfs/dbraw/zinc/08/36/25/570083625.db2.gz OZTJLAIEPCYCKR-OKCVXOCRSA-N -1 0 468.940 7.610 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)S2)cc1 ZINC000408953943 570084619 /nfs/dbraw/zinc/08/46/19/570084619.db2.gz QTVDMASPGMPEAV-HZHRSRAPSA-N -1 0 474.538 5.254 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000408959525 570085246 /nfs/dbraw/zinc/08/52/46/570085246.db2.gz AIIWCEJRTJLYRR-XKZIYDEJSA-N -1 0 478.957 5.817 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc(I)cc2)cc1 ZINC000408960092 570085550 /nfs/dbraw/zinc/08/55/50/570085550.db2.gz JIVYVUINNNGNJP-QRVIBDJDSA-N -1 0 457.267 5.319 40 30 JKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3cc(C(=O)[O-])ccc3C)N(C)C2=O)c1C ZINC000408960432 570085583 /nfs/dbraw/zinc/08/55/83/570085583.db2.gz LRBLBODBYGIVAP-HRUMIUIVSA-N -1 0 487.625 6.205 40 30 JKEBRM CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)SC1=Nc1ccc(Cl)cc1 ZINC000408960551 570085632 /nfs/dbraw/zinc/08/56/32/570085632.db2.gz GUDFCJAKSQBXJR-AFKZWVQSSA-N -1 0 466.946 6.231 40 30 JKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3C)N(C)C2=O)c1C ZINC000408960364 570085694 /nfs/dbraw/zinc/08/56/94/570085694.db2.gz LFHDDBMNQPDJSU-HRUMIUIVSA-N -1 0 487.625 6.205 40 30 JKEBRM Cc1cccc(C)c1N=C1S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)N1C ZINC000408960879 570085832 /nfs/dbraw/zinc/08/58/32/570085832.db2.gz PEAWOKDJTRFFKJ-QAAICXCNSA-N -1 0 472.566 5.814 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1C ZINC000408960992 570085834 /nfs/dbraw/zinc/08/58/34/570085834.db2.gz PQINUGNQHFFJRW-UCQKPKSFSA-N -1 0 458.539 5.472 40 30 JKEBRM CCOc1ccc(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2CC)cc1 ZINC000408961011 570085867 /nfs/dbraw/zinc/08/58/67/570085867.db2.gz KYTCCQPBRPLKHC-VRXUDNSFSA-N -1 0 476.554 5.976 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3cccnc3)C2=O)o1 ZINC000408961297 570086012 /nfs/dbraw/zinc/08/60/12/570086012.db2.gz MIZYQALPEDQLDZ-JGEWFJSUSA-N -1 0 495.560 6.152 40 30 JKEBRM 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CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C\c3ccc(OCC(=O)[O-])c(Br)c3)sc2C1 ZINC000409077106 570120333 /nfs/dbraw/zinc/12/03/33/570120333.db2.gz CPGORLPTFMYYSX-MVJNIROCSA-N -1 0 475.408 5.747 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2Br)cc1 ZINC000409080088 570121321 /nfs/dbraw/zinc/12/13/21/570121321.db2.gz HQFQRFYMLMGRRT-UNOMPAQXSA-N -1 0 478.298 5.071 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3cc(Cl)cc(I)c3[O-])sc2C1 ZINC000409083371 570122254 /nfs/dbraw/zinc/12/22/54/570122254.db2.gz ODYYABGGQZLZJW-ZCUUTASWSA-N -1 0 498.817 6.485 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1cccc(Br)c1 ZINC000409084163 570122606 /nfs/dbraw/zinc/12/26/06/570122606.db2.gz BSEPFTMXLLXNMS-REZTVBANSA-N -1 0 480.925 5.272 40 30 JKEBRM C=CCc1cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000409087655 570123679 /nfs/dbraw/zinc/12/36/79/570123679.db2.gz JHZVZKAUAWLWDX-PXLXIMEGSA-N -1 0 497.638 5.377 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)sc2C1 ZINC000409087823 570123781 /nfs/dbraw/zinc/12/37/81/570123781.db2.gz ZWLKVUZTFRLYSB-IBDNVKHUSA-N -1 0 472.610 6.799 40 30 JKEBRM O=C([O-])c1ccc(COc2c(Cl)cc(Cl)cc2/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000409090978 570124879 /nfs/dbraw/zinc/12/48/79/570124879.db2.gz ODDYWHDSYSSHEQ-ODLFYWEKSA-N -1 0 468.292 5.615 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1cccc2ccccc21 ZINC000409091951 570125093 /nfs/dbraw/zinc/12/50/93/570125093.db2.gz WEGWZAKRGXOWAF-KEBDBYFISA-N -1 0 452.089 5.663 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)[O-])cc3)c2C(=O)NCc2ccco2)C1 ZINC000409092925 570125466 /nfs/dbraw/zinc/12/54/66/570125466.db2.gz WXSZGPPBWKLYHD-MWPRVRPJSA-N -1 0 494.613 5.636 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)sc2C1 ZINC000409093280 570125604 /nfs/dbraw/zinc/12/56/04/570125604.db2.gz YNYFKOUJWYFGOX-JBCPZZPVSA-N -1 0 466.990 7.133 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(CN=Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1 ZINC000409095884 570126488 /nfs/dbraw/zinc/12/64/88/570126488.db2.gz DVLAQWCBAJTKSO-RPPGKUMJSA-N -1 0 459.380 5.337 40 30 JKEBRM Cc1ccc(Cl)cc1/N=C/c1cc(Br)cc(I)c1[O-] ZINC000409099285 570127860 /nfs/dbraw/zinc/12/78/60/570127860.db2.gz KUKLRQQXURGCHY-CNHKJKLMSA-N -1 0 450.501 5.472 40 30 JKEBRM CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409097789 570127396 /nfs/dbraw/zinc/12/73/96/570127396.db2.gz JKKQCSGXNZAZNI-VPUKRXIYSA-N -1 0 493.869 5.876 40 30 JKEBRM CC[C@H](C)c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1 ZINC000409104872 570129794 /nfs/dbraw/zinc/12/97/94/570129794.db2.gz KLOUCRBEQHDSBC-KKBVUKDESA-N -1 0 458.137 6.023 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(Br)cc2CN=Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000409107708 570130832 /nfs/dbraw/zinc/13/08/32/570130832.db2.gz SPDXNYFMAGEDEZ-YPXUMCKCSA-N -1 0 494.267 5.586 40 30 JKEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C1=O ZINC000409167865 570153827 /nfs/dbraw/zinc/15/38/27/570153827.db2.gz ORMVUQCUAPWTAV-YDZHTSKRSA-N -1 0 470.506 5.072 40 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O=C([O-])c1ccc(COc2c(Br)cc(/C=N/c3ccccc3)cc2Br)cc1 ZINC000409214001 570171425 /nfs/dbraw/zinc/17/14/25/570171425.db2.gz WKIYNCRCOPZFSG-WYMPLXKRSA-N -1 0 489.163 6.239 40 30 JKEBRM Cc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)cc1Cl ZINC000409214158 570171535 /nfs/dbraw/zinc/17/15/35/570171535.db2.gz RLCJFMMOZNWCKY-BRJLIKDPSA-N -1 0 458.739 6.439 40 30 JKEBRM Cc1c(Cl)cccc1/N=C/c1cc(Br)cc(Br)c1OCC(=O)[O-] ZINC000409214857 570171908 /nfs/dbraw/zinc/17/19/08/570171908.db2.gz ZKMAWSQIBHXQFP-IFRROFPPSA-N -1 0 461.537 5.387 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(N2CCCC2)cc1 ZINC000409215566 570172206 /nfs/dbraw/zinc/17/22/06/570172206.db2.gz BHUZYHYUHBORGG-UHFFFAOYSA-N -1 0 476.617 5.057 40 30 JKEBRM CCOc1cc(/C=N/c2cc(C)ccc2C)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409216781 570172936 /nfs/dbraw/zinc/17/29/36/570172936.db2.gz OKSXOYOKOGTGFB-MZJWZYIUSA-N -1 0 482.374 6.492 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)c([O-])c(Br)c2)S1 ZINC000409228971 570176933 /nfs/dbraw/zinc/17/69/33/570176933.db2.gz HXFWXYBKXIIMFM-VGOFMYFVSA-N -1 0 458.164 5.662 40 30 JKEBRM C=CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(C(C)C)cc4)C3=O)c2C)cc1 ZINC000409241695 570182262 /nfs/dbraw/zinc/18/22/62/570182262.db2.gz SZPMCWYPFOJSEN-YZSQISJMSA-N -1 0 499.636 5.614 40 30 JKEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000409242012 570182413 /nfs/dbraw/zinc/18/24/13/570182413.db2.gz ZXJWNKJSVOXHIF-BRHJTBNZSA-N -1 0 465.534 5.984 40 30 JKEBRM O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc(Br)cc(Br)c1[O-] ZINC000408530234 570187525 /nfs/dbraw/zinc/18/75/25/570187525.db2.gz LLYGFFJLRBURBE-MLPAPPSSSA-N -1 0 488.588 5.462 40 30 JKEBRM O=C([O-])COc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1Cl ZINC000408532280 570188461 /nfs/dbraw/zinc/18/84/61/570188461.db2.gz TYTMEETUDJHQTF-AUWJEWJLSA-N -1 0 457.722 5.002 40 30 JKEBRM CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408533880 570189227 /nfs/dbraw/zinc/18/92/27/570189227.db2.gz SUIJPZGEHIFOEH-IWIPYMOSSA-N -1 0 488.565 5.563 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)ccc3OCc3ccc(C(=O)[O-])cc3)S2)cc1 ZINC000408534245 570189354 /nfs/dbraw/zinc/18/93/54/570189354.db2.gz UMBDZWABAALBFB-XKZIYDEJSA-N -1 0 478.957 5.817 40 30 JKEBRM C[C@@H](Oc1ccc2ccccc2c1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409274651 570189714 /nfs/dbraw/zinc/18/97/14/570189714.db2.gz FKRTWEDTQRRUEA-GOSISDBHSA-N -1 0 469.541 5.332 40 30 JKEBRM C[C@H](Oc1ccc2ccccc2c1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1)C(=O)[O-] ZINC000409274652 570189715 /nfs/dbraw/zinc/18/97/15/570189715.db2.gz FKRTWEDTQRRUEA-SFHVURJKSA-N -1 0 469.541 5.332 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)ccc3OCC(=O)[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000408535200 570189937 /nfs/dbraw/zinc/18/99/37/570189937.db2.gz YIDKRHUGYFAQJS-GWISFZTMSA-N -1 0 492.984 6.229 40 30 JKEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@@H](C)C(=O)[O-])cc2)cc1C(C)C ZINC000409278682 570190521 /nfs/dbraw/zinc/19/05/21/570190521.db2.gz FJNQSNICRXEGDV-IBGZPJMESA-N -1 0 499.567 5.238 40 30 JKEBRM COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(N=Nc3ccc(C)cc3)cc2)C1=O ZINC000408537761 570190966 /nfs/dbraw/zinc/19/09/66/570190966.db2.gz XCHPTKBKUMPJCS-JUCCGLNWSA-N -1 0 455.474 5.021 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000408538106 570191097 /nfs/dbraw/zinc/19/10/97/570191097.db2.gz JDFQCLDRSUKIPX-XLNRJJMWSA-N -1 0 499.007 6.144 40 30 JKEBRM CCOc1cc(COc2ccc(Br)cc2/C=N\[O-])ccc1OCc1ccccc1 ZINC000408539228 570191248 /nfs/dbraw/zinc/19/12/48/570191248.db2.gz GDAYUKJAHXMCEQ-QFEZKATASA-N -1 0 456.336 5.814 40 30 JKEBRM CCCCCCCCOc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408538872 570191264 /nfs/dbraw/zinc/19/12/64/570191264.db2.gz CTWSKYOVRXCZQL-FXBPSFAMSA-N -1 0 499.405 5.855 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000408539759 570191400 /nfs/dbraw/zinc/19/14/00/570191400.db2.gz YPWYAVSFDNTHHI-PTGBLXJZSA-N -1 0 494.588 5.500 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)S2)cc1C ZINC000408542546 570191862 /nfs/dbraw/zinc/19/18/62/570191862.db2.gz MCOFIEYVUATFBG-FMCGGJTJSA-N -1 0 471.538 5.489 40 30 JKEBRM Cc1cc(/N=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)ccc1I ZINC000408542566 570191878 /nfs/dbraw/zinc/19/18/78/570191878.db2.gz MFJQHGRUYHCTNF-MYKKPKGFSA-N -1 0 484.293 5.644 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N\c3ccccc3I)c3ccccc32)o1 ZINC000408543143 570191975 /nfs/dbraw/zinc/19/19/75/570191975.db2.gz PLNRYJANBFARCM-KSEXSDGBSA-N -1 0 470.266 5.336 40 30 JKEBRM COc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408543913 570192255 /nfs/dbraw/zinc/19/22/55/570192255.db2.gz QPJCVHOTAAFBOI-RHANQZHGSA-N -1 0 488.540 5.055 40 30 JKEBRM COc1cccc(Oc2ccc(/N=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)cc2)c1 ZINC000408545277 570192796 /nfs/dbraw/zinc/19/27/96/570192796.db2.gz XHBWJERUXHRJJS-MUFRIFMGSA-N -1 0 466.493 6.532 40 30 JKEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(O[C@H](C)C(=O)[O-])c2)cc1C(C)C ZINC000409292571 570194312 /nfs/dbraw/zinc/19/43/12/570194312.db2.gz DZMFJZZBYSOCBV-LJQANCHMSA-N -1 0 499.567 5.238 40 30 JKEBRM Cc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000409296205 570195303 /nfs/dbraw/zinc/19/53/03/570195303.db2.gz HJSVFFMIMUZCIU-UHFFFAOYSA-N -1 0 482.584 5.741 40 30 JKEBRM C[C@@H](Oc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cc1Cl)C(=O)[O-] ZINC000409298496 570196070 /nfs/dbraw/zinc/19/60/70/570196070.db2.gz OHBCJWYMXLRRKJ-OAHLLOKOSA-N -1 0 487.899 5.197 40 30 JKEBRM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409312840 570199475 /nfs/dbraw/zinc/19/94/75/570199475.db2.gz NVNFCCNZHCUBSC-UHFFFAOYSA-N -1 0 494.345 5.342 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409314023 570199707 /nfs/dbraw/zinc/19/97/07/570199707.db2.gz JUYYSLPLKGNBPW-SNVBAGLBSA-N -1 0 469.166 5.567 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253500842 291531223 /nfs/dbraw/zinc/53/12/23/291531223.db2.gz PFCVZKFJHRCLCC-RZPCCDJSSA-N -1 0 472.710 6.060 40 30 biogenic,in-vitro JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](O)[C@H]5C=O)[C@H]12 ZINC000118916827 291553418 /nfs/dbraw/zinc/55/34/18/291553418.db2.gz SLWJVQQNDGLXTK-BQLZNIIYSA-N -1 0 470.694 6.124 40 30 biogenic,in-man JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000000756563 193911022 /nfs/dbraw/zinc/91/10/22/193911022.db2.gz GRQVBCKLOOYWJW-NDEPHWFRSA-N -1 0 463.533 7.108 40 30 JKEBRM CCCCCC(O)(CCCCC)CCCCCCCCC1=C([O-])c2ccccc2C(=O)C1=O ZINC000004216702 194385138 /nfs/dbraw/zinc/38/51/38/194385138.db2.gz WDRMAASVELIXJW-UHFFFAOYSA-N -1 0 456.667 7.890 40 30 JKEBRM O=[N+]([O-])c1ccc(N=NCc2c(Cl)cccc2Cl)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012621737 195057350 /nfs/dbraw/zinc/05/73/50/195057350.db2.gz RZFDQGHPOUTYBT-FOKLQQMPSA-N -1 0 499.763 5.802 40 30 JKEBRM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Cl)cc2Cl)c(C)c1 ZINC000012621725 195057367 /nfs/dbraw/zinc/05/73/67/195057367.db2.gz HJINFKKBQVCLGH-WYMPLXKRSA-N -1 0 493.372 5.765 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccco3)CCCC4)o2)c1 ZINC000058826712 195380759 /nfs/dbraw/zinc/38/07/59/195380759.db2.gz QEDOCLYUUWAONX-MBTHVWNTSA-N -1 0 474.538 5.859 40 30 JKEBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000058900579 195386301 /nfs/dbraw/zinc/38/63/01/195386301.db2.gz JVAUTNFLFRDHCD-CGOBSMCZSA-N -1 0 483.038 5.290 40 30 JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000059135318 195390107 /nfs/dbraw/zinc/39/01/07/195390107.db2.gz SRQFYBMIBFIRGY-VXLYETTFSA-N -1 0 462.506 5.290 40 30 JKEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1Br ZINC000059136043 195391016 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O=[N+]([O-])c1ccc(Br)c([O-])c1/C=N/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000012311426 527347295 /nfs/dbraw/zinc/34/72/95/527347295.db2.gz PAFGEDZBRIRYGX-DHRITJCHSA-N -1 0 455.352 6.281 40 30 JKEBRM Cc1ccc(COc2ccccc2C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1 ZINC000000663725 553740453 /nfs/dbraw/zinc/74/04/53/553740453.db2.gz HFHFEFUJCLPHMM-UHFFFAOYSA-N -1 0 485.580 5.462 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000000756562 553777693 /nfs/dbraw/zinc/77/76/93/553777693.db2.gz GRQVBCKLOOYWJW-MUUNZHRXSA-N -1 0 463.533 7.108 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@H](C=O)[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253500952 574421374 /nfs/dbraw/zinc/42/13/74/574421374.db2.gz SLWJVQQNDGLXTK-SNJGGKBGSA-N -1 0 470.694 6.124 40 30 endogenous,in-man JKEBRM O=C1C(=O)C(C(=CCc2ccccc2)c2c(O)c(O)c3ccccc3c2O)=C([O-])c2ccccc21 ZINC000001707221 553984010 /nfs/dbraw/zinc/98/40/10/553984010.db2.gz 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C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000013827498 555629738 /nfs/dbraw/zinc/62/97/38/555629738.db2.gz QGJZLNKBHJESQX-HNQRJPRZSA-N -1 0 456.711 7.090 40 30 biogenic,in-vitro JKEBRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@]43C)[C@@H]2[C@H]1C ZINC000014089763 555684725 /nfs/dbraw/zinc/68/47/25/555684725.db2.gz YIMHGPSYDOGBPI-BIHARTNMSA-N -1 0 470.694 6.269 40 30 in-vitro JKEBRM Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000020344734 555778657 /nfs/dbraw/zinc/77/86/57/555778657.db2.gz IVBULXFOCAHCPY-YBFXNURJSA-N -1 0 474.542 5.001 40 30 JKEBRM COc1ccc(-c2oc(/N=C/c3ccc(OCC(=O)[O-])cc3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000014408569 555809533 /nfs/dbraw/zinc/80/95/33/555809533.db2.gz NUQZEAXGKPKSEC-OKCVXOCRSA-N -1 0 482.492 5.716 40 30 JKEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\S/C(=N\c4cccc(Cl)c4Cl)NC3=O)o2)c1 ZINC000015223262 555885768 /nfs/dbraw/zinc/88/57/68/555885768.db2.gz AEJNITHLHKHIRX-MFOYZWKCSA-N -1 0 493.755 6.497 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3/S/C(=N/c4ccccc4)N(CCc4ccccc4)C3=O)o2)cc1 ZINC000022753600 555953456 /nfs/dbraw/zinc/95/34/56/555953456.db2.gz KIANIRDIRJUGGQ-BQYHVMRESA-N -1 0 494.572 6.492 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)c1 ZINC000012376728 555964523 /nfs/dbraw/zinc/96/45/23/555964523.db2.gz NCTBIGCVQRREER-NTFVMDSBSA-N -1 0 470.550 6.588 40 30 JKEBRM Cc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccc(Cl)cc2)c(C)c1 ZINC000012564578 556060659 /nfs/dbraw/zinc/06/06/59/556060659.db2.gz LKQQPVAGGRSHSK-YDZHTSKRSA-N -1 0 458.927 5.112 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000012869904 556120903 /nfs/dbraw/zinc/12/09/03/556120903.db2.gz ACWNTJJUZAIOLW-MJADULFSSA-N -1 0 498.748 7.660 40 30 biogenic JKEBRM Cc1cc2nc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)cc3[O-])oc2cc1C ZINC000016284201 556132848 /nfs/dbraw/zinc/13/28/48/556132848.db2.gz PMVLXYQKXHLKDU-WCMJOSRZSA-N -1 0 482.967 7.518 40 30 JKEBRM O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2c3ccccc3nc3cc(Cl)ccc23)cc1 ZINC000017175426 556232067 /nfs/dbraw/zinc/23/20/67/556232067.db2.gz PTHHGKSYDGZMKY-LQKURTRISA-N -1 0 472.957 5.988 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000030295842 556365062 /nfs/dbraw/zinc/36/50/62/556365062.db2.gz GWEXYINVCUGRMO-QRQIAZFYSA-N -1 0 491.511 5.763 40 30 JKEBRM O=C([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 ZINC000031817332 556407410 /nfs/dbraw/zinc/40/74/10/556407410.db2.gz ZTUHDPVTXNHNFN-LWTAQIOSSA-N -1 0 474.524 6.340 40 30 JKEBRM O=C([O-])c1cc(-c2ccc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)o2)ccc1Cl ZINC000032109640 556419814 /nfs/dbraw/zinc/41/98/14/556419814.db2.gz AYZJZKUHIOMYDF-ZDLGFXPLSA-N -1 0 459.310 5.843 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1[O-] ZINC000032114808 556421587 /nfs/dbraw/zinc/42/15/87/556421587.db2.gz ACSITWWQFFJTJI-NSKAYECMSA-N -1 0 473.819 6.190 40 30 JKEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1OC ZINC000032115476 556422684 /nfs/dbraw/zinc/42/26/84/556422684.db2.gz QCRVRHHJAJWHGA-WPWMEQJKSA-N -1 0 461.518 5.779 40 30 JKEBRM CCCCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1OC ZINC000032115460 556422700 /nfs/dbraw/zinc/42/27/00/556422700.db2.gz WAHAHAGGCMAJOJ-SSDVNMTOSA-N -1 0 484.188 5.805 40 30 JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@H]1[C@@]2(C)CC[C@H]2C(C)(C)C(=O)C=C[C@]21C)C(=O)[O-] ZINC000514288116 560035478 /nfs/dbraw/zinc/03/54/78/560035478.db2.gz PIOPKGSSDJNWCL-WOHRSITDSA-N -1 0 452.679 7.384 40 30 biogenic,in-vitro JKEBRM C/C(=C\CC[C@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@]3(C)C=CC(=O)C(C)(C)[C@H]3CC[C@@]12C)C(=O)[O-] ZINC000514288115 560035487 /nfs/dbraw/zinc/03/54/87/560035487.db2.gz PIOPKGSSDJNWCL-LPEQDHRZSA-N -1 0 452.679 7.384 40 30 biogenic,in-vitro JKEBRM C=CCOc1ccc(Br)cc1C=C1SC(Nc2ccc(Cl)c(C(=O)[O-])c2)=NC1=O ZINC000040566836 563145830 /nfs/dbraw/zinc/14/58/30/563145830.db2.gz MQSHNYJRZDTWIS-MFOYZWKCSA-N -1 0 493.766 5.448 40 30 JKEBRM CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1 ZINC000043208574 563168910 /nfs/dbraw/zinc/16/89/10/563168910.db2.gz BNVPFDRNGHMRJS-UHFFFAOYSA-N -1 0 461.610 5.973 40 30 investigational JKEBRM CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C1=O ZINC000008575593 569592025 /nfs/dbraw/zinc/59/20/25/569592025.db2.gz SZYCLKWTGIERQA-STZFKDTASA-N -1 0 491.521 5.197 40 30 JKEBRM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)ccc1O ZINC000008657311 569592563 /nfs/dbraw/zinc/59/25/63/569592563.db2.gz HSGJRDZJJZSJIU-CCVNUDIWSA-N -1 0 487.899 6.078 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(C(=O)[O-])c(O)c2)o1 ZINC000059419046 569603533 /nfs/dbraw/zinc/60/35/33/569603533.db2.gz MQMDULUXSLSGLT-UHFFFAOYSA-N -1 0 476.525 5.751 40 30 JKEBRM O=C([O-])c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)c1 ZINC000059427638 569603688 /nfs/dbraw/zinc/60/36/88/569603688.db2.gz QZGMZBWAZFPQDM-AJBULDERSA-N -1 0 487.515 7.168 40 30 JKEBRM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)cc(Br)c3[O-])S2)c(C)c1 ZINC000059459401 569604108 /nfs/dbraw/zinc/60/41/08/569604108.db2.gz QGOUXPQWURUDJY-CHHVJCJISA-N -1 0 482.197 5.426 40 30 JKEBRM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1 ZINC000059475472 569604889 /nfs/dbraw/zinc/60/48/89/569604889.db2.gz YCQIAPXZPAMDDV-ASFRMHBNSA-N -1 0 464.164 6.748 40 30 JKEBRM CCCCCCCCCCCCCCCCCCN(C)C(=O)c1cc(Cl)c2ccccc2c1[O-] ZINC000059662829 569607311 /nfs/dbraw/zinc/60/73/11/569607311.db2.gz PIPCDROFLJIMMV-UHFFFAOYSA-N -1 0 488.156 9.532 40 30 JKEBRM CCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000059663924 569607335 /nfs/dbraw/zinc/60/73/35/569607335.db2.gz PTZNUCMNWMCOKY-BGABXYSRSA-N -1 0 451.651 8.605 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059679599 569607578 /nfs/dbraw/zinc/60/75/78/569607578.db2.gz WDCPLHOTUXQLGM-UCQKPKSFSA-N -1 0 474.538 5.172 40 30 JKEBRM CCOc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OCc1ccccc1 ZINC000059953657 569608121 /nfs/dbraw/zinc/60/81/21/569608121.db2.gz VBJPNVJDJFZOKF-VUTHCHCSSA-N -1 0 487.581 5.611 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000033403713 569625945 /nfs/dbraw/zinc/62/59/45/569625945.db2.gz MEULOKGRIWYBKE-KSUKIFKWSA-N -1 0 483.549 5.459 40 30 JKEBRM CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-] ZINC000064858820 569639076 /nfs/dbraw/zinc/63/90/76/569639076.db2.gz ONVQHMYEDIKEFP-UHFFFAOYSA-N -1 0 489.807 7.983 40 30 in-vitro JKEBRM CCCCc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccc(C(C)(C)C)cc2)c(OC)c1 ZINC000034691198 569645899 /nfs/dbraw/zinc/64/58/99/569645899.db2.gz CAYMFLSFSVOGKO-WGOQTCKBSA-N -1 0 452.624 6.051 40 30 JKEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(Cl)c(Cl)c4)o3)SC2=N)s1 ZINC000035168452 569677194 /nfs/dbraw/zinc/67/71/94/569677194.db2.gz OINRDCCQPQQJKK-GVVDVGIHSA-N -1 0 450.372 6.085 40 30 JKEBRM COc1cccc2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)[n-]c12 ZINC000068568631 569691269 /nfs/dbraw/zinc/69/12/69/569691269.db2.gz HVBXJLBIHPQDJJ-UHFFFAOYSA-N -1 0 459.667 5.778 40 30 JKEBRM O=C([N-]C(Nc1ccc(F)c(Cl)c1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F ZINC000073370823 569704374 /nfs/dbraw/zinc/70/43/74/569704374.db2.gz KVBOYRGBQZBEGQ-UHFFFAOYSA-N -1 0 488.631 5.569 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656754 569705954 /nfs/dbraw/zinc/70/59/54/569705954.db2.gz JNVWSYPOVUSRSL-WSCLTDIXSA-N -1 0 492.984 6.241 40 30 JKEBRM CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(CC)C1=O ZINC000035656821 569705963 /nfs/dbraw/zinc/70/59/63/569705963.db2.gz MGCCSFQOPVWIAC-HPJGCCTDSA-N -1 0 475.364 5.170 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656434 569705965 /nfs/dbraw/zinc/70/59/65/569705965.db2.gz YBEIPWSCRIFBMQ-LKDLRLLFSA-N -1 0 478.957 5.851 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656965 569705993 /nfs/dbraw/zinc/70/59/93/569705993.db2.gz BUXLKIFIOWDRIA-LKDLRLLFSA-N -1 0 478.957 5.851 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035669346 569706085 /nfs/dbraw/zinc/70/60/85/569706085.db2.gz SNXYVXOHPXMBQY-KIZKDISCSA-N -1 0 476.529 5.727 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035669254 569706092 /nfs/dbraw/zinc/70/60/92/569706092.db2.gz DKFFBQBPRCDKOW-VEDQWSTJSA-N -1 0 488.565 5.596 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\S/C(=N/c4cccc(Cl)c4Cl)NC3=O)o2)cc1 ZINC000083327109 569708698 /nfs/dbraw/zinc/70/86/98/569708698.db2.gz IEELZVWLUASILE-YVLHZVERSA-N -1 0 459.310 5.843 40 30 JKEBRM O=C([O-])c1ccc(N=NC(=NN=c2[nH]c3ccccc3n2Cc2ccccc2)c2ccccc2)cc1 ZINC000085874234 569715749 /nfs/dbraw/zinc/71/57/49/569715749.db2.gz ZTUHDPVTXNHNFN-FOQCXOFVSA-N -1 0 474.524 6.340 40 30 JKEBRM O=C([O-])C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl ZINC000095670505 569728510 /nfs/dbraw/zinc/72/85/10/569728510.db2.gz YSPJDMQUTGFRFK-YUPRTTJUSA-N -1 0 479.884 5.522 40 30 JKEBRM Cc1ccc(/N=C2/S/C(=C/c3cccc(OCC(=O)[O-])c3)C(=O)N2Cc2ccccc2)cc1 ZINC000100235027 569756077 /nfs/dbraw/zinc/75/60/77/569756077.db2.gz QQYUOJSWORJMPO-CMNMZUORSA-N -1 0 458.539 5.263 40 30 JKEBRM O=C([O-])c1cccc(-n2cccc2/C=C2/S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c1 ZINC000100323322 569757370 /nfs/dbraw/zinc/75/73/70/569757370.db2.gz PHJZUCMCXCKLDH-BVGVAWRYSA-N -1 0 469.522 5.573 40 30 JKEBRM O=C([O-])c1cccc(/N=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)c1 ZINC000100442899 569761181 /nfs/dbraw/zinc/76/11/81/569761181.db2.gz CYXIMVSRPNOTLR-UZWMFBFFSA-N -1 0 476.963 7.914 40 30 JKEBRM O=C([O-])c1ccc(/N=C/c2c(OC(=O)c3sc4ccccc4c3Cl)ccc3ccccc32)cc1 ZINC000100444156 569761189 /nfs/dbraw/zinc/76/11/89/569761189.db2.gz RADGZYRWFQFWJN-WKULSOCRSA-N -1 0 485.948 7.376 40 30 JKEBRM C=CCO[C@H]1Oc2ccc(Cl)cc2C(=O)C1=CNc1ccc2nc(SCC(=O)[O-])sc2c1 ZINC000100448962 569761319 /nfs/dbraw/zinc/76/13/19/569761319.db2.gz GXRHGBJPPDCIGN-SDQNTSPESA-N -1 0 488.974 5.226 40 30 JKEBRM CCCC/C=C/CCCCCCCCCCCCCC1=C([O-])C(OC(C)=O)=C(C)C(=O)C1=O ZINC000100502350 569762892 /nfs/dbraw/zinc/76/28/92/569762892.db2.gz WZYRALPUSAFQBK-BQYQJAHWSA-N -1 0 460.655 7.605 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927327 569776149 /nfs/dbraw/zinc/77/61/49/569776149.db2.gz GRAISGREAJESHG-ZQQCWGMFSA-N -1 0 478.957 5.851 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Cl)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100939014 569776853 /nfs/dbraw/zinc/77/68/53/569776853.db2.gz CHCQUYCSMSXVJI-SILRWXEESA-N -1 0 496.947 5.990 40 30 JKEBRM CCCCCCCCCCCCCCS(=O)(=O)Nc1ccccc1C(=O)c1ccccc1 ZINC000100959462 569777892 /nfs/dbraw/zinc/77/78/92/569777892.db2.gz JIHSWPAUHRCYQO-UHFFFAOYSA-N -1 0 457.680 7.360 40 30 JKEBRM CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100988553 569778710 /nfs/dbraw/zinc/77/87/10/569778710.db2.gz HVBJINOMJFXXQC-HHHXNRCGSA-N -1 0 455.687 7.155 40 30 JKEBRM CCCCCCCCCCCCCCCCCC(=O)Nc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100988554 569778737 /nfs/dbraw/zinc/77/87/37/569778737.db2.gz HVBJINOMJFXXQC-MHZLTWQESA-N -1 0 455.687 7.155 40 30 JKEBRM O=C([O-])CC12C[C@H]3C[C@@H](C1)CC(c1ccc(/N=C/c4cc(Br)ccc4O)cc1)(C3)C2 ZINC000036625092 569778802 /nfs/dbraw/zinc/77/88/02/569778802.db2.gz VPFNYCBSAUJYRW-UGPIDYNXSA-N -1 0 468.391 6.218 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C2=O)cc1OCC ZINC000101014717 569779216 /nfs/dbraw/zinc/77/92/16/569779216.db2.gz QQAGGTAUBHSBKF-QEQIRTOISA-N -1 0 493.691 6.135 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(C)C)C(=O)[O-])C2=O)cc1 ZINC000101014818 569779223 /nfs/dbraw/zinc/77/92/23/569779223.db2.gz RBKIAXKCRAQBPK-DXAMHKDYSA-N -1 0 463.665 6.126 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000101014868 569779326 /nfs/dbraw/zinc/77/93/26/569779326.db2.gz WQJGFTFHDFUJFZ-PXLXIMEGSA-N -1 0 485.627 6.236 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000101014887 569779337 /nfs/dbraw/zinc/77/93/37/569779337.db2.gz QLBDZPYKCRLWMD-MURKYSCBSA-N -1 0 465.637 5.499 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N(c3ccc(C)c(C(=O)[O-])c3)C2=O)cc1 ZINC000101014870 569779379 /nfs/dbraw/zinc/77/93/79/569779379.db2.gz OODWZCJAUWONNO-XQNSMLJCSA-N -1 0 483.655 6.838 40 30 JKEBRM [O-]c1cc(Br)c(/N=C/c2cc(Br)cc(Cl)c2[O-])c(Br)c1 ZINC000038162390 569799576 /nfs/dbraw/zinc/79/95/76/569799576.db2.gz CZTMQTGVIMWIQV-BLLMUTORSA-N -1 0 484.369 5.789 40 30 JKEBRM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Br)ccc2O)c(Cl)c1 ZINC000038160919 569799628 /nfs/dbraw/zinc/79/96/28/569799628.db2.gz FDUBUYUAOCGVTP-BHGWPJFGSA-N -1 0 455.695 5.359 40 30 JKEBRM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)nc2c1 ZINC000038180010 569800237 /nfs/dbraw/zinc/80/02/37/569800237.db2.gz HNEDAJQIZAEMII-HWDKICEFSA-N -1 0 483.793 7.880 40 30 JKEBRM Cc1cc(Br)c(O)c(/C=N/c2cc(Br)c([O-])c(Br)c2)c1 ZINC000038182151 569800467 /nfs/dbraw/zinc/80/04/67/569800467.db2.gz NCZWROIKKVHBBV-NGYBGAFCSA-N -1 0 463.951 5.444 40 30 JKEBRM CCOCCN1C(=O)/C(=C/c2cc(Cl)c([O-])c(Br)c2)S/C1=N/c1ccccc1 ZINC000101632457 569802180 /nfs/dbraw/zinc/80/21/80/569802180.db2.gz DLBWNMCRKRYEAH-CWFLJIKZSA-N -1 0 481.799 5.449 40 30 JKEBRM CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-] ZINC000101793773 569805266 /nfs/dbraw/zinc/80/52/66/569805266.db2.gz DDCFSFYOVZMRHL-UHFFFAOYSA-N -1 0 475.780 7.593 40 30 in-vitro JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1 ZINC000103621674 569836779 /nfs/dbraw/zinc/83/67/79/569836779.db2.gz OSQMSFFQFBLXJV-NKXCCORXSA-N -1 0 466.518 6.453 40 30 JKEBRM CCCCCCCCCCCCC/C=C/C[C@@H](CC(=O)[O-])C(=O)Nc1cccc2cnccc21 ZINC000104139783 569841852 /nfs/dbraw/zinc/84/18/52/569841852.db2.gz RSXOEXIRPIZBHO-ZXYASIKESA-N -1 0 466.666 7.912 40 30 JKEBRM CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000104140672 569841892 /nfs/dbraw/zinc/84/18/92/569841892.db2.gz XBKSZYXMIXCUOY-RIVQKQIMSA-N -1 0 474.693 9.023 40 30 JKEBRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccccc2I)cc1 ZINC000105018543 569851275 /nfs/dbraw/zinc/85/12/75/569851275.db2.gz RDPFALIJGAULIS-HMAPJEAMSA-N -1 0 476.339 5.151 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000105519274 569853126 /nfs/dbraw/zinc/85/31/26/569853126.db2.gz XNJOYCWUDCFRQO-OQKWZONESA-N -1 0 484.980 5.754 40 30 JKEBRM Cc1[n-]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000105572986 569853194 /nfs/dbraw/zinc/85/31/94/569853194.db2.gz IJXMJDNMGASXMP-OAQYLSRUSA-N -1 0 490.386 5.568 40 30 JKEBRM COc1ccc(-c2csc(-n3[n-]c(C)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000105573065 569853206 /nfs/dbraw/zinc/85/32/06/569853206.db2.gz AUUNVBYCLGSCIC-JOCHJYFZSA-N -1 0 475.961 5.467 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OCC ZINC000105829855 569853482 /nfs/dbraw/zinc/85/34/82/569853482.db2.gz UGKIAVKETCXRML-PYCFMQQDSA-N -1 0 464.562 5.491 40 30 JKEBRM Cc1cccc(/N=C2/NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)S2)c1C ZINC000107541287 569856509 /nfs/dbraw/zinc/85/65/09/569856509.db2.gz RWYSQXBOIAZJFU-FMCGGJTJSA-N -1 0 471.538 5.489 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC ZINC000107646143 569856859 /nfs/dbraw/zinc/85/68/59/569856859.db2.gz MYQZNOYKVGJGKS-CJLVFECKSA-N -1 0 499.007 6.144 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000108090947 569858562 /nfs/dbraw/zinc/85/85/62/569858562.db2.gz YNYIRSQKNGEWFK-LTGZKZEYSA-N -1 0 468.525 5.240 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 ZINC000109105670 569860477 /nfs/dbraw/zinc/86/04/77/569860477.db2.gz RVSXSAISEXFELC-HKWRFOASSA-N -1 0 489.399 6.399 40 30 JKEBRM COc1ccc(-c2oc(/N=C/c3cc(Cl)c([O-])c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000109185174 569860503 /nfs/dbraw/zinc/86/05/03/569860503.db2.gz IAHBEGMQQFMPLV-FJEPWZHXSA-N -1 0 488.927 6.621 40 30 JKEBRM CCOc1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1O ZINC000109502966 569860543 /nfs/dbraw/zinc/86/05/43/569860543.db2.gz WVQVVKCDFGACEE-OPEKNORGSA-N -1 0 487.737 6.471 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccc(C)cc1 ZINC000110717631 569860867 /nfs/dbraw/zinc/86/08/67/569860867.db2.gz CXOUPFPMPSQDGP-OEXTVKITSA-N -1 0 488.565 5.515 40 30 JKEBRM Cc1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)[O-])c4)N(C)C3=O)o2)c([N+](=O)[O-])c1 ZINC000141904306 569867568 /nfs/dbraw/zinc/86/75/68/569867568.db2.gz HURWTPREMKJGNN-PEOCZFDFSA-N -1 0 463.471 5.095 40 30 JKEBRM C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)cc1 ZINC000408613777 569973486 /nfs/dbraw/zinc/97/34/86/569973486.db2.gz YDQRLJTXWZUUFW-UHFFFAOYSA-N -1 0 470.978 5.575 40 30 JKEBRM C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000408614425 569974010 /nfs/dbraw/zinc/97/40/10/569974010.db2.gz CBMWJVKGZUXDQJ-UHFFFAOYSA-N -1 0 470.978 5.575 40 30 JKEBRM C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000408630084 569981935 /nfs/dbraw/zinc/98/19/35/569981935.db2.gz NHXAUGUOTLNWHE-UHFFFAOYSA-N -1 0 456.951 5.266 40 30 JKEBRM C#CCOc1ccc2ccccc2c1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)[O-] ZINC000408630675 569982472 /nfs/dbraw/zinc/98/24/72/569982472.db2.gz AADXYMRBWYFBJT-HAHDFKILSA-N -1 0 488.521 5.137 40 30 JKEBRM COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])n[nH]1 ZINC000408631424 569982933 /nfs/dbraw/zinc/98/29/33/569982933.db2.gz IQSZOXOISHXBAX-JAIQZWGSSA-N -1 0 478.917 5.483 40 30 JKEBRM CCc1nnc(S/C(=C\c2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)[O-])o1 ZINC000408633280 569984398 /nfs/dbraw/zinc/98/43/98/569984398.db2.gz XLQZTQVDRDSIKU-ZDLGFXPLSA-N -1 0 486.347 5.063 40 30 JKEBRM CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408633602 569984577 /nfs/dbraw/zinc/98/45/77/569984577.db2.gz KSOQWTSJYUCPGK-OYKKKHCWSA-N -1 0 471.538 5.630 40 30 JKEBRM N#Cc1ccc(Cn2cc(/C=C(\Sc3nc4ccccc4o3)C(=O)[O-])c3ccccc32)cc1 ZINC000408633624 569984666 /nfs/dbraw/zinc/98/46/66/569984666.db2.gz KYWJNYRFMAXGPA-CFRMEGHHSA-N -1 0 451.507 5.920 40 30 JKEBRM C=CCn1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)[O-])c2ccccc21 ZINC000408634025 569984951 /nfs/dbraw/zinc/98/49/51/569984951.db2.gz RCEGHZIHFHKTTC-MTJSOVHGSA-N -1 0 463.515 5.112 40 30 JKEBRM Cc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)[O-])c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408634122 569985049 /nfs/dbraw/zinc/98/50/49/569985049.db2.gz PIXQWISGOVBHFJ-UUYOSTAYSA-N -1 0 474.611 6.000 40 30 JKEBRM C=CCn1c(C)c(C=C(Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)[O-])c2ccccc21 ZINC000408634347 569985068 /nfs/dbraw/zinc/98/50/68/569985068.db2.gz UPWMGLJWCYTZQO-HMAPJEAMSA-N -1 0 476.558 5.156 40 30 JKEBRM N#Cc1ccc(COc2ccc(/C=C(\Sc3nnc(-c4ccc(Cl)cc4)o3)C(=O)[O-])cc2)cc1 ZINC000408634416 569985140 /nfs/dbraw/zinc/98/51/40/569985140.db2.gz QXMYEFGFXWEJDZ-XKZIYDEJSA-N -1 0 489.940 6.058 40 30 JKEBRM N#Cc1ccccc1COc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1 ZINC000408634801 569985423 /nfs/dbraw/zinc/98/54/23/569985423.db2.gz UUUMQTSQARFEAT-XKZIYDEJSA-N -1 0 488.956 5.794 40 30 JKEBRM C#CCOc1c(Cl)cc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1OC ZINC000408635194 569985514 /nfs/dbraw/zinc/98/55/14/569985514.db2.gz XXSCLVHKESKBKK-BOPFTXTBSA-N -1 0 476.341 5.017 40 30 JKEBRM C=CCOc1ccc(Br)cc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408634995 569985578 /nfs/dbraw/zinc/98/55/78/569985578.db2.gz WFWOHHBLNFBGKC-BOPFTXTBSA-N -1 0 492.782 5.670 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCC3)C2=O)cc(OC)c1OCc1ccccc1Cl ZINC000408695415 570017797 /nfs/dbraw/zinc/01/77/97/570017797.db2.gz UGHIJEDWPBJKNX-KGENOOAVSA-N -1 0 494.975 5.061 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000408720477 570026404 /nfs/dbraw/zinc/02/64/04/570026404.db2.gz QXSJKIFGEWTIPA-MUUNZHRXSA-N -1 0 463.533 7.108 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)o1 ZINC000408720865 570026668 /nfs/dbraw/zinc/02/66/68/570026668.db2.gz GIBSRKDGVIVSFN-BRJLIKDPSA-N -1 0 476.286 6.066 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccc(Br)cn43)o2)c1 ZINC000408721701 570027074 /nfs/dbraw/zinc/02/70/74/570027074.db2.gz XGKKCNYIGZZAHQ-BRJLIKDPSA-N -1 0 476.286 6.066 40 30 JKEBRM CCOc1cc(/C=N/c2ccc(C(=O)[O-])cc2)ccc1OC(=O)c1sc2ccccc2c1Cl ZINC000408734217 570029875 /nfs/dbraw/zinc/02/98/75/570029875.db2.gz FTCJEQJORFVQMZ-MZJWZYIUSA-N -1 0 479.941 6.621 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1 ZINC000408738767 570031337 /nfs/dbraw/zinc/03/13/37/570031337.db2.gz OAYIQCRJPHRIDI-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3ccccc3[S-])c2-c2ccccc2)cc1 ZINC000408743707 570032944 /nfs/dbraw/zinc/03/29/44/570032944.db2.gz UMBDXMBAZSEXAI-WEMUVCOSSA-N -1 0 474.629 8.249 40 30 JKEBRM N#Cc1ccccc1CSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)[O-])cc2s1 ZINC000408748695 570033290 /nfs/dbraw/zinc/03/32/90/570033290.db2.gz BSKYXLQMRTVUMG-UHFFFAOYSA-N -1 0 490.522 5.319 40 30 JKEBRM O=C([O-])c1ccc(COc2c(Cl)cc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2Cl)cc1 ZINC000408749311 570033554 /nfs/dbraw/zinc/03/35/54/570033554.db2.gz FOPYURDIVJKPNR-OPVMPGTRSA-N -1 0 461.261 5.020 40 30 JKEBRM CCOc1cc(/C=C2/SC(=Nc3ccccc3Br)NC2=O)cc(Br)c1O ZINC000408749271 570033576 /nfs/dbraw/zinc/03/35/76/570033576.db2.gz MVXGLMHJNOPPDG-OQLLNIDSSA-N -1 0 498.196 5.208 40 30 JKEBRM N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408751357 570034401 /nfs/dbraw/zinc/03/44/01/570034401.db2.gz ZFPVQEOIFPSGHX-MSOLQXFVSA-N -1 0 451.573 5.290 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)S2)cc1 ZINC000408755952 570035548 /nfs/dbraw/zinc/03/55/48/570035548.db2.gz NZOGSPPIFFWZEG-HAHDFKILSA-N -1 0 458.539 5.418 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)S1 ZINC000408756912 570035637 /nfs/dbraw/zinc/03/56/37/570035637.db2.gz VEIUWRNPKQXGFY-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM COc1cc(/C=C2/SC(=Nc3cccc(C)c3C)NC2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408761249 570036860 /nfs/dbraw/zinc/03/68/60/570036860.db2.gz DHFWYZRIAAZFDP-ZVHZXABRSA-N -1 0 488.565 5.481 40 30 JKEBRM Cc1cc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])S2)cc(C)c1Br ZINC000408763354 570037391 /nfs/dbraw/zinc/03/73/91/570037391.db2.gz SEQMQFNNCSYLOF-NSIKDUERSA-N -1 0 472.191 5.970 40 30 JKEBRM Cc1cc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)S2)cc(C)c1Br ZINC000408764831 570037778 /nfs/dbraw/zinc/03/77/78/570037778.db2.gz VSFFZFUYLIYUJD-ODLFYWEKSA-N -1 0 497.370 5.916 40 30 JKEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)o2)c1 ZINC000408765865 570037899 /nfs/dbraw/zinc/03/78/99/570037899.db2.gz RBXUUUDEMCLLCV-NVMNQCDNSA-N -1 0 493.755 6.497 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)S2)cc1 ZINC000408765681 570037915 /nfs/dbraw/zinc/03/79/15/570037915.db2.gz XDFDIKWEFBLLFG-NDENLUEZSA-N -1 0 468.918 5.589 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C)cc1 ZINC000408773022 570039271 /nfs/dbraw/zinc/03/92/71/570039271.db2.gz OQOSYVDDAVIADA-PCLIKHOPSA-N -1 0 496.563 5.286 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=C3\SC(=Nc4ccc(Cl)c(Cl)c4)NC3=O)o2)cc1Cl ZINC000408773073 570039502 /nfs/dbraw/zinc/03/95/02/570039502.db2.gz SKKZPBOFELZMIV-NVMNQCDNSA-N -1 0 493.755 6.497 40 30 JKEBRM C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1CC=C ZINC000408773572 570039586 /nfs/dbraw/zinc/03/95/86/570039586.db2.gz VEVBTZNJYMNTSC-DEDYPNTBSA-N -1 0 495.373 5.026 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1cccc(C)c1 ZINC000408773832 570039674 /nfs/dbraw/zinc/03/96/74/570039674.db2.gz XPDOXXBMOJEQPW-YZSQISJMSA-N -1 0 480.564 5.586 40 30 JKEBRM O=C([O-])c1cc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)ccc1Cl ZINC000408776713 570040476 /nfs/dbraw/zinc/04/04/76/570040476.db2.gz QPYJXUUAGPOYRU-RQZCQDPDSA-N -1 0 493.755 6.497 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C)cc1 ZINC000408779402 570041045 /nfs/dbraw/zinc/04/10/45/570041045.db2.gz WFMYVKMCNXTBOI-YZSQISJMSA-N -1 0 480.564 5.586 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCc4cccc(C(=O)[O-])c4)cc3)S2)c(C)c1 ZINC000408779361 570041086 /nfs/dbraw/zinc/04/10/86/570041086.db2.gz VKJWNXMPMAJZNU-UCQKPKSFSA-N -1 0 458.539 5.472 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1ccc(I)cc1 ZINC000408782223 570042119 /nfs/dbraw/zinc/04/21/19/570042119.db2.gz FURWCALDWZEMPF-FOKLQQMPSA-N -1 0 478.717 5.801 40 30 JKEBRM 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Cc1ccc(/N=C2\S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2CCc2ccccc2)cc1 ZINC000408914280 570074511 /nfs/dbraw/zinc/07/45/11/570074511.db2.gz UJIFPDPWOLGRFY-OQNHBUHUSA-N -1 0 459.527 5.456 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000408914620 570074652 /nfs/dbraw/zinc/07/46/52/570074652.db2.gz RJSYFBFFPIRHSD-FJEPWZHXSA-N -1 0 493.390 7.429 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(Cc3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000408914986 570074938 /nfs/dbraw/zinc/07/49/38/570074938.db2.gz WMFXQXCRBOZAIS-XDRPALAXSA-N -1 0 488.565 5.271 40 30 JKEBRM CC[C@@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 ZINC000408915766 570075317 /nfs/dbraw/zinc/07/53/17/570075317.db2.gz ZVQHOQJLKMGVDQ-PZFZDNBUSA-N -1 0 495.000 7.009 40 30 JKEBRM CC[C@H](C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S/C1=N\c1ccc(C)cc1 ZINC000408915767 570075397 /nfs/dbraw/zinc/07/53/97/570075397.db2.gz ZVQHOQJLKMGVDQ-UPRVMEBXSA-N -1 0 495.000 7.009 40 30 JKEBRM CCOc1ccccc1/C=C1\S/C(=N/c2ccccc2)N(Cc2ccc(C(=O)[O-])cc2)C1=O ZINC000408917393 570075706 /nfs/dbraw/zinc/07/57/06/570075706.db2.gz SQFLLOURVPULBK-MAELQIJGSA-N -1 0 458.539 5.588 40 30 JKEBRM CCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)S/C1=N/c1ccccc1 ZINC000408929579 570079364 /nfs/dbraw/zinc/07/93/64/570079364.db2.gz LEEZTONCVUGUTQ-MAELQIJGSA-N -1 0 476.554 5.594 40 30 JKEBRM CCOCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N/c1ccccc1 ZINC000408929953 570079458 /nfs/dbraw/zinc/07/94/58/570079458.db2.gz QBKPATCFLMKOAG-QRPQPOARSA-N -1 0 462.527 5.285 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2Br)c1 ZINC000408931332 570079987 /nfs/dbraw/zinc/07/99/87/570079987.db2.gz KDIJDKQZTTVRRA-JVWAILMASA-N -1 0 495.373 5.314 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3cccc(C)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408931389 570080120 /nfs/dbraw/zinc/08/01/20/570080120.db2.gz LAEBPLNCQKADFY-WTTGCPTKSA-N -1 0 458.539 5.506 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3cccc(OC)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408932534 570080578 /nfs/dbraw/zinc/08/05/78/570080578.db2.gz DAPBSLHZTHYWEI-WTTGCPTKSA-N -1 0 474.538 5.206 40 30 JKEBRM Cc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000408932802 570080690 /nfs/dbraw/zinc/08/06/90/570080690.db2.gz ZHZNPVSKJUNBCW-NAKRTNOJSA-N -1 0 490.541 5.243 40 30 JKEBRM COc1ccc(/N=C2\S/C(=C\c3ccc(C)s3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408937938 570081941 /nfs/dbraw/zinc/08/19/41/570081941.db2.gz RFCNDBFDPNRPFF-KPWFMKORSA-N -1 0 464.568 5.568 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(C)n1-c1cccc(C)c1C ZINC000408940693 570082558 /nfs/dbraw/zinc/08/25/58/570082558.db2.gz VHOZLYBEUWCVIV-BZKQUJQUSA-N -1 0 473.598 5.951 40 30 JKEBRM COCCCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)S/C1=N\c1ccccc1 ZINC000408941609 570082850 /nfs/dbraw/zinc/08/28/50/570082850.db2.gz WKXJXPVNWKHRQZ-ZXQIJLNISA-N -1 0 496.972 5.939 40 30 JKEBRM COc1cc(/C=N/c2ccc(-c3cc4ccccc4o3)cc2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408947449 570083723 /nfs/dbraw/zinc/08/37/23/570083723.db2.gz PZSIAYCLKZEWBZ-FDAWAROLSA-N -1 0 477.516 7.136 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c([O-])c(Br)c3)S2)cc1 ZINC000408954626 570084754 /nfs/dbraw/zinc/08/47/54/570084754.db2.gz UELVKHQNEUEVHR-OQLLNIDSSA-N -1 0 453.745 5.098 40 30 JKEBRM Cc1cccc(N=C2NC(=O)/C(=C/c3ccccc3OCc3ccc(C(=O)[O-])cc3)S2)c1C ZINC000408959794 570085419 /nfs/dbraw/zinc/08/54/19/570085419.db2.gz GAYRCDNVNWEJIH-UCQKPKSFSA-N -1 0 458.539 5.472 40 30 JKEBRM Cc1cc(C)c(N=C2S/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C(=O)N2C)c(C)c1 ZINC000408960340 570085698 /nfs/dbraw/zinc/08/56/98/570085698.db2.gz FCMDHIVSIMZEOK-DZQSAGIVSA-N -1 0 460.555 6.112 40 30 JKEBRM CN(C)c1ccc(N=C2S/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)N2C)cc1 ZINC000408961641 570086169 /nfs/dbraw/zinc/08/61/69/570086169.db2.gz UHWBAPGVHRHWLH-CLHPWSKPSA-N -1 0 487.581 5.264 40 30 JKEBRM CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3C)N(C)C2=O)c1C ZINC000408965407 570087238 /nfs/dbraw/zinc/08/72/38/570087238.db2.gz GYVVCVHPZCBCGA-NLIPKUAKSA-N -1 0 473.598 5.897 40 30 JKEBRM CCc1ccccc1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(C)C2=O)c1C ZINC000408967586 570088020 /nfs/dbraw/zinc/08/80/20/570088020.db2.gz RCOQUHQDWWKLLQ-VRXUDNSFSA-N -1 0 459.571 5.589 40 30 JKEBRM Cc1ccc(-c2nc(N=NCc3cc(Cl)cc(Cl)c3[O-])sc2-c2ccccc2)cc1C ZINC000408976116 570089880 /nfs/dbraw/zinc/08/98/80/570089880.db2.gz PEUSXIKVZWZDPV-UVHMKAGCSA-N -1 0 468.409 7.552 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000408976454 570089941 /nfs/dbraw/zinc/08/99/41/570089941.db2.gz RHYUOXCTGMXVOH-UHFFFAOYSA-N -1 0 460.526 6.045 40 30 JKEBRM Cc1nc(N)c(C#N)c(-c2cc(Br)cc(Br)c2[O-])c1-c1ccccc1 ZINC000408980461 570090760 /nfs/dbraw/zinc/09/07/60/570090760.db2.gz RBOAEQWDQCFVCR-UHFFFAOYSA-N -1 0 459.141 5.409 40 30 JKEBRM O=C([O-])c1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nc5ccccc5s4)o3)S2)c1 ZINC000408991041 570094053 /nfs/dbraw/zinc/09/40/53/570094053.db2.gz MKQJCHLYSDGLAA-BOPFTXTBSA-N -1 0 479.564 5.630 40 30 JKEBRM O=C([O-])c1cccc(N=C2NC(=O)/C(=C/c3ccc(Sc4cccc5cccnc54)o3)S2)c1 ZINC000408991599 570094271 /nfs/dbraw/zinc/09/42/71/570094271.db2.gz OLNXRHAFQVZZFA-UYRXBGFRSA-N -1 0 473.535 5.569 40 30 JKEBRM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)o1 ZINC000408995551 570095378 /nfs/dbraw/zinc/09/53/78/570095378.db2.gz AWLABDOJQIGKGW-FDVSRXAVSA-N -1 0 488.565 6.167 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)o1 ZINC000408998115 570095695 /nfs/dbraw/zinc/09/56/95/570095695.db2.gz IBERNWTXFYWSSH-MWLSYYOVSA-N -1 0 490.625 6.707 40 30 JKEBRM Cc1cccc(NC(=O)c2c(/N=C/c3cc([N+](=O)[O-])ccc3[O-])sc3c2CCCCCC3)c1C ZINC000409014148 570100467 /nfs/dbraw/zinc/10/04/67/570100467.db2.gz MGDQKWNCZNZUJG-JFLMPSFJSA-N -1 0 477.586 6.641 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253498572 570100605 /nfs/dbraw/zinc/10/06/05/570100605.db2.gz ACWNTJJUZAIOLW-JAFGHBEESA-N -1 0 498.748 7.660 40 30 biogenic JKEBRM Cc1cc(C)cc(NC(=O)c2c(/N=C/c3ccc(C(=O)[O-])cc3)sc3c2CCCCCC3)c1 ZINC000409017574 570101856 /nfs/dbraw/zinc/10/18/56/570101856.db2.gz SGVXSCVLRNKNAG-LQKURTRISA-N -1 0 460.599 6.725 40 30 JKEBRM Cc1ccc(NC(=O)c2c(/N=C/c3ccc(C(=O)[O-])cc3)sc3c2CCCCCC3)cc1C ZINC000409020146 570102656 /nfs/dbraw/zinc/10/26/56/570102656.db2.gz ZOPCWCDLVVWBPC-LQKURTRISA-N -1 0 460.599 6.725 40 30 JKEBRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253590122 570103978 /nfs/dbraw/zinc/10/39/78/570103978.db2.gz QGJZLNKBHJESQX-RQXPHNJUSA-N -1 0 456.711 7.090 40 30 endogenous,in-man JKEBRM O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)c1 ZINC000254490158 570105848 /nfs/dbraw/zinc/10/58/48/570105848.db2.gz PHJZUCMCXCKLDH-MLSYBWHESA-N -1 0 469.522 5.573 40 30 JKEBRM CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409039032 570107101 /nfs/dbraw/zinc/10/71/01/570107101.db2.gz QLAPYABFYJAFPU-LGUSAWBASA-N -1 0 482.352 5.076 40 30 JKEBRM C=C(CC[C@H](C(=O)[O-])[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3)C(C)C ZINC000256967780 570107272 /nfs/dbraw/zinc/10/72/72/570107272.db2.gz UGMQOYZVOPASJF-NYWZIKHJSA-N -1 0 470.738 7.790 40 30 JKEBRM CCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409041478 570107608 /nfs/dbraw/zinc/10/76/08/570107608.db2.gz JQKQVOXBFMTXOK-UHFFFAOYSA-N -1 0 465.590 5.489 40 30 JKEBRM CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409041581 570107653 /nfs/dbraw/zinc/10/76/53/570107653.db2.gz AQOHAGWTQLYWFA-UHFFFAOYSA-N -1 0 471.553 5.397 40 30 JKEBRM C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409042726 570107910 /nfs/dbraw/zinc/10/79/10/570107910.db2.gz OMSCTPTZFORSLR-UHFFFAOYSA-N -1 0 476.356 5.056 40 30 JKEBRM COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(C(=O)[O-])c2)C2=C1CC(C)(C)CC2=O ZINC000409047624 570109099 /nfs/dbraw/zinc/10/90/99/570109099.db2.gz OVTPBOFKWPORLL-UHFFFAOYSA-N -1 0 495.616 5.116 40 30 JKEBRM COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2[O-])C2=C1CCCC2=O ZINC000409049303 570109472 /nfs/dbraw/zinc/10/94/72/570109472.db2.gz QFDQYNRDIWLSKR-UHFFFAOYSA-N -1 0 450.362 5.149 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409057124 570112297 /nfs/dbraw/zinc/11/22/97/570112297.db2.gz ISOSWOHKAQUHLY-IKMQVZDESA-N -1 0 489.509 5.106 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409057965 570112682 /nfs/dbraw/zinc/11/26/82/570112682.db2.gz NHXWMQYROFCHAZ-XHFTXJRRSA-N -1 0 477.498 5.485 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409058747 570112980 /nfs/dbraw/zinc/11/29/80/570112980.db2.gz KXHPOILIPPAMOE-XHFTXJRRSA-N -1 0 493.497 5.186 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409058811 570112985 /nfs/dbraw/zinc/11/29/85/570112985.db2.gz LJHYJNHRYUIKTN-XHFTXJRRSA-N -1 0 477.498 5.485 40 30 JKEBRM CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1Br ZINC000409059723 570113542 /nfs/dbraw/zinc/11/35/42/570113542.db2.gz NSJRMQGYAQWYOT-XFKFKZEQSA-N -1 0 489.391 5.560 40 30 JKEBRM CCCCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cccc1OC ZINC000409061098 570114200 /nfs/dbraw/zinc/11/42/00/570114200.db2.gz VDVZOMZKGMYIKH-BUJLGMMKSA-N -1 0 468.575 5.586 40 30 JKEBRM CCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(CC)C1=O ZINC000409061214 570114343 /nfs/dbraw/zinc/11/43/43/570114343.db2.gz YALKDZHQRLULGQ-XFKFKZEQSA-N -1 0 489.391 5.560 40 30 JKEBRM CCCCOc1ccc(Br)cc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O ZINC000409061317 570114423 /nfs/dbraw/zinc/11/44/23/570114423.db2.gz CWMQZTAIGQEYTJ-XFKFKZEQSA-N -1 0 489.391 5.560 40 30 JKEBRM CCOC(=O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4cccc(C(=O)[O-])c4)N(CC)C3=O)o2)cc1 ZINC000409061392 570114475 /nfs/dbraw/zinc/11/44/75/570114475.db2.gz WWTUCDRHAOZWLD-NYWCVASISA-N -1 0 490.537 5.445 40 30 JKEBRM CCCCOc1ccc2ccccc2c1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O ZINC000409062641 570115065 /nfs/dbraw/zinc/11/50/65/570115065.db2.gz YGCXDFMKNOACBX-BVGVAWRYSA-N -1 0 460.555 5.951 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(C)C ZINC000409062663 570115206 /nfs/dbraw/zinc/11/52/06/570115206.db2.gz YOKVSOAPGXFBQK-HDNVYYCLSA-N -1 0 454.548 5.052 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(Br)c2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409063719 570115522 /nfs/dbraw/zinc/11/55/22/570115522.db2.gz BJNSASLRVWZGBJ-MSBDOUPJSA-N -1 0 489.391 5.558 40 30 JKEBRM C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc1Cl ZINC000409065210 570116106 /nfs/dbraw/zinc/11/61/06/570116106.db2.gz ICSBZQVOEFXYOI-UHFFFAOYSA-N -1 0 490.383 5.446 40 30 JKEBRM C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)[O-] ZINC000409066451 570116676 /nfs/dbraw/zinc/11/66/76/570116676.db2.gz NDPZNMDHQDFSHG-UHFFFAOYSA-N -1 0 494.584 5.287 40 30 JKEBRM CN1C(=O)/C(=C\c2c(OCc3ccccc3)ccc3ccccc32)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000409069173 570117572 /nfs/dbraw/zinc/11/75/72/570117572.db2.gz LQXTZJDRFQWLQD-ACQOKJFWSA-N -1 0 494.572 6.351 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCCC ZINC000409071368 570118393 /nfs/dbraw/zinc/11/83/93/570118393.db2.gz QWXYOEOHTWCJFJ-GZTJUZNOSA-N -1 0 489.355 5.186 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(OC)cc3)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000409071796 570118536 /nfs/dbraw/zinc/11/85/36/570118536.db2.gz PQDPLTBVJDYELQ-XDRPALAXSA-N -1 0 488.565 5.596 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Cl)c3[O-])sc2C1 ZINC000409076704 570120245 /nfs/dbraw/zinc/12/02/45/570120245.db2.gz BVUWHEWDJURYAM-ZCUUTASWSA-N -1 0 451.817 6.643 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3[O-])sc2C1 ZINC000409078402 570120723 /nfs/dbraw/zinc/12/07/23/570120723.db2.gz CIPFUZWGXIHWOF-LYORIEDSSA-N -1 0 496.268 6.752 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(OCC(=O)[O-])cc3)c2C(=O)Nc2ccccc2)C1 ZINC000409078645 570120822 /nfs/dbraw/zinc/12/08/22/570120822.db2.gz IVLBWSCDMRNWOI-FHLIKIBJSA-N -1 0 490.625 6.365 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3cc([N+](=O)[O-])ccc3[O-])c2C(=O)Nc2ccccc2)C1 ZINC000409078667 570120827 /nfs/dbraw/zinc/12/08/27/570120827.db2.gz IXHPHLZCXWQPIO-COXSBDCDSA-N -1 0 477.586 6.516 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3cc([N+](=O)[O-])ccc3[O-])c2C(=O)Nc2ccccc2)C1 ZINC000409078670 570120841 /nfs/dbraw/zinc/12/08/41/570120841.db2.gz IXHPHLZCXWQPIO-IZGWQLHLSA-N -1 0 477.586 6.516 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc(C(=O)[O-])cc3)c2C(=O)Nc2ccccc2)C1 ZINC000409080806 570121649 /nfs/dbraw/zinc/12/16/49/570121649.db2.gz OHFUIXRHHRECDF-OAKYDWFHSA-N -1 0 460.599 6.600 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)sc2C1 ZINC000409081130 570121682 /nfs/dbraw/zinc/12/16/82/570121682.db2.gz GIEODXWQCPPXDY-IBDNVKHUSA-N -1 0 472.610 6.799 40 30 JKEBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1c(Br)cc(Br)cc1/C=N/[O-] ZINC000409082183 570121949 /nfs/dbraw/zinc/12/19/49/570121949.db2.gz PPQBKNWSNFHMQD-CGOBSMCZSA-N -1 0 484.022 5.739 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3cc([N+](=O)[O-])cc(Br)c3[O-])sc2C1 ZINC000409082536 570122104 /nfs/dbraw/zinc/12/21/04/570122104.db2.gz STGYCSGAAHRNLV-BCFXSHNWSA-N -1 0 462.369 5.898 40 30 JKEBRM CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3cc(Br)c([O-])c(Br)c3)sc2C1 ZINC000409083700 570122274 /nfs/dbraw/zinc/12/22/74/570122274.db2.gz WAFPXFHJASOADB-ZCUUTASWSA-N -1 0 496.268 6.752 40 30 JKEBRM CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)sc2C1 ZINC000409083617 570122311 /nfs/dbraw/zinc/12/23/11/570122311.db2.gz LEMIVNKEXAYINT-SSUYKFASSA-N -1 0 465.402 6.292 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409085217 570122914 /nfs/dbraw/zinc/12/29/14/570122914.db2.gz YOBLISPMZAWNAB-HAHDFKILSA-N -1 0 469.493 5.045 40 30 JKEBRM CC(C)CN1C(=O)/C(=C/c2ccc(OCC(=O)[O-])c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000409085932 570123205 /nfs/dbraw/zinc/12/32/05/570123205.db2.gz TZVRCCMHVHSNQF-QPEGHUKDSA-N -1 0 479.385 5.717 40 30 JKEBRM COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409093693 570125723 /nfs/dbraw/zinc/12/57/23/570125723.db2.gz AKPNUXRIJGSHSP-ORBVJSQLSA-N -1 0 479.842 5.486 40 30 JKEBRM N#Cc1ccccc1COc1ccccc1/C=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000409094262 570126054 /nfs/dbraw/zinc/12/60/54/570126054.db2.gz CXQROWNQIWDUFE-LPYMAVHISA-N -1 0 472.547 5.241 40 30 JKEBRM [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(-c2ccccc2)cc1 ZINC000409096693 570126966 /nfs/dbraw/zinc/12/69/66/570126966.db2.gz 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ZINC000408540364 570191372 /nfs/dbraw/zinc/19/13/72/570191372.db2.gz QUBWAAWKYHXNOJ-FXBPSFAMSA-N -1 0 471.022 5.911 40 30 JKEBRM CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000408539733 570191409 /nfs/dbraw/zinc/19/14/09/570191409.db2.gz JPPMOPSYNPPIFX-FXBPSFAMSA-N -1 0 454.954 5.746 40 30 JKEBRM C[C@@H](Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl)C(=O)[O-] ZINC000409283371 570191791 /nfs/dbraw/zinc/19/17/91/570191791.db2.gz PNNTWLFSDZDROH-CQSZACIVSA-N -1 0 488.371 5.485 40 30 JKEBRM C[C@H](Oc1c(Cl)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1Cl)C(=O)[O-] ZINC000409283370 570191820 /nfs/dbraw/zinc/19/18/20/570191820.db2.gz PNNTWLFSDZDROH-AWEZNQCLSA-N -1 0 488.371 5.485 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3ccccc32)o1 ZINC000408542381 570191853 /nfs/dbraw/zinc/19/18/53/570191853.db2.gz ISHKBIBUUCSSBJ-VTNSRFBWSA-N -1 0 478.592 7.199 40 30 JKEBRM Cc1ccc(Oc2ccc(/N=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)cc2)cc1 ZINC000408542476 570191879 /nfs/dbraw/zinc/19/18/79/570191879.db2.gz LSMMSHZMXXLRHN-MUFRIFMGSA-N -1 0 450.494 6.832 40 30 JKEBRM O=C([O-])c1cccc(COc2cccc(C=Nn3c(=O)c4ccccc4nc3C3CCCCC3)c2)c1 ZINC000409283553 570191906 /nfs/dbraw/zinc/19/19/06/570191906.db2.gz JKHBXUCKVWHVNI-UHFFFAOYSA-N -1 0 481.552 5.604 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)S2)cc1 ZINC000408544136 570192341 /nfs/dbraw/zinc/19/23/41/570192341.db2.gz UYPNOFUOZRHBCG-QRVIBDJDSA-N -1 0 487.537 5.271 40 30 JKEBRM Cc1ccc(N=C2NC(=O)/C(=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)S2)c(C)c1 ZINC000408545209 570192715 /nfs/dbraw/zinc/19/27/15/570192715.db2.gz ZXHORUUNEHDDJX-FMCGGJTJSA-N -1 0 471.538 5.489 40 30 JKEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000409289747 570193674 /nfs/dbraw/zinc/19/36/74/570193674.db2.gz OTFQKMHVEGLVAX-UHFFFAOYSA-N -1 0 494.345 5.297 40 30 JKEBRM COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000408549221 570194428 /nfs/dbraw/zinc/19/44/28/570194428.db2.gz RBLWSOVMPBDLLP-NLIPKUAKSA-N -1 0 488.565 5.515 40 30 JKEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c([O-])c(Cl)c2)cc1C(C)C ZINC000409295158 570195063 /nfs/dbraw/zinc/19/50/63/570195063.db2.gz DAGOOTNYHMTPGX-UHFFFAOYSA-N -1 0 496.394 6.399 40 30 JKEBRM Cc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c2ccccc2n1[C@@H](C)C(=O)[O-] ZINC000409295143 570195082 /nfs/dbraw/zinc/19/50/82/570195082.db2.gz CWUAQGUFLGMEDF-SFHVURJKSA-N -1 0 490.519 5.601 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)o1 ZINC000409301351 570196823 /nfs/dbraw/zinc/19/68/23/570196823.db2.gz CBWSOPQBAFQHHG-UHFFFAOYSA-N -1 0 489.487 5.959 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(C=Nn3c(=O)c4ccccc4nc3-c3cc4ccccc4o3)o2)c1 ZINC000409308779 570198738 /nfs/dbraw/zinc/19/87/38/570198738.db2.gz YKXNPYIBUOWUCR-UHFFFAOYSA-N -1 0 475.460 5.650 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000409315104 570200004 /nfs/dbraw/zinc/20/00/04/570200004.db2.gz HUEWTPVYVWERGF-AWEZNQCLSA-N -1 0 494.345 5.513 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)[O-])c2ccccc12 ZINC000409317722 570200585 /nfs/dbraw/zinc/20/05/85/570200585.db2.gz RXTMARULSVTDAM-GJZGRUSLSA-N -1 0 495.377 5.155 40 30 JKEBRM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c([O-])c(Cl)c1 ZINC000409323502 570201583 /nfs/dbraw/zinc/20/15/83/570201583.db2.gz PLSABKNCCVCAFP-UHFFFAOYSA-N -1 0 495.204 6.101 40 30 JKEBRM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c([O-])c(Br)c1 ZINC000409324671 570201827 /nfs/dbraw/zinc/20/18/27/570201827.db2.gz UTNNYJINHVEKLV-UHFFFAOYSA-N -1 0 499.590 5.115 40 30 JKEBRM O=C(C1=C(O)C(=Cc2cc(Br)c([O-])c(Br)c2)CCC1)C(F)(F)F ZINC000408563227 570202086 /nfs/dbraw/zinc/20/20/86/570202086.db2.gz JRYCYHZHAIBEKP-KXXDCUPXSA-N -1 0 456.052 5.428 40 30 JKEBRM O=C(/C(=C\c1cc(Br)c([O-])c(Br)c1)C(=O)C(F)(F)F)c1cccs1 ZINC000408563638 570202386 /nfs/dbraw/zinc/20/23/86/570202386.db2.gz QTSZCEBGYFMYDO-XBXARRHUSA-N -1 0 484.087 5.376 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1[O-] ZINC000003208148 194239395 /nfs/dbraw/zinc/23/93/95/194239395.db2.gz BKCWLYIXOOTYSD-WYMPLXKRSA-N -1 0 482.290 6.020 40 30 JKEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl ZINC000012622071 195057534 /nfs/dbraw/zinc/05/75/34/195057534.db2.gz MSWYLDHUWLAZPH-FSJBWODESA-N -1 0 495.344 5.157 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1cccc(C)c1 ZINC000059104444 195387927 /nfs/dbraw/zinc/38/79/27/195387927.db2.gz BBSGYBDSNSZJFH-OEAKJJBVSA-N -1 0 496.519 5.538 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000059135528 195390385 /nfs/dbraw/zinc/39/03/85/195390385.db2.gz XONFCBVMMJPUTH-BUVRLJJBSA-N -1 0 481.483 5.512 40 30 JKEBRM N#Cc1ccccc1Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000059135960 195390983 /nfs/dbraw/zinc/39/09/83/195390983.db2.gz NSKJPYHWFHXKBP-FYJGNVAPSA-N -1 0 480.524 5.372 40 30 JKEBRM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccccc1F ZINC000059136329 195391373 /nfs/dbraw/zinc/39/13/73/195391373.db2.gz FREVQZBKFUSJFJ-HMMYKYKNSA-N -1 0 490.531 5.944 40 30 JKEBRM C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1OCC ZINC000059136301 195391534 /nfs/dbraw/zinc/39/15/34/195391534.db2.gz QDXFOENLCWNHKI-GXDHUFHOSA-N -1 0 460.914 5.114 40 30 JKEBRM C[C@H](Oc1ccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1)C(=O)[O-] ZINC000059248853 195395928 /nfs/dbraw/zinc/39/59/28/195395928.db2.gz YKHVWPWIEQTGEJ-CJYHTDBRSA-N -1 0 456.608 5.476 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3cccc(C)c3C)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059249768 195396075 /nfs/dbraw/zinc/39/60/75/195396075.db2.gz FLHWSJZBRABGGT-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000059249057 195396189 /nfs/dbraw/zinc/39/61/89/195396189.db2.gz VQFRWVXPYUFUAC-LSHDLFTRSA-N -1 0 450.741 6.604 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059250259 195396378 /nfs/dbraw/zinc/39/63/78/195396378.db2.gz YBYQWJKLXNTALD-VTNSRFBWSA-N -1 0 487.043 7.664 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000059566950 195410244 /nfs/dbraw/zinc/41/02/44/195410244.db2.gz DVPRVMXGCUPTQF-ODLFYWEKSA-N -1 0 486.380 5.991 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000059678423 195411602 /nfs/dbraw/zinc/41/16/02/195411602.db2.gz ZDRLXSGQUPFQQK-XKZIYDEJSA-N -1 0 478.501 5.003 40 30 JKEBRM C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1OC ZINC000408634602 195481132 /nfs/dbraw/zinc/48/11/32/195481132.db2.gz SGAUXBWOVLFNSW-BOPFTXTBSA-N -1 0 477.325 5.282 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408851973 195491859 /nfs/dbraw/zinc/49/18/59/195491859.db2.gz OMTMTKQMZHZAIC-KSEXSDGBSA-N -1 0 478.717 5.801 40 30 JKEBRM C=CCc1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OCC(=O)[O-] ZINC000408852074 195492296 /nfs/dbraw/zinc/49/22/96/195492296.db2.gz HVBSLZHOLNZOFS-CVKSISIWSA-N -1 0 478.526 5.697 40 30 JKEBRM CC(C)(C)c1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(C(=O)[O-])cc3)C(=O)c3ccccc32)cc1 ZINC000102629378 130227521 /nfs/dbraw/zinc/22/75/21/130227521.db2.gz ODTGAKUQCUQNRQ-FAJYDZGRSA-N -1 0 488.565 5.053 40 30 JKEBRM Cc1ccc(-c2nc(C#N)c([N-]N=C3c4ccccc4N(Cc4ccccc4F)C3=O)o2)cc1 ZINC000102828953 130317986 /nfs/dbraw/zinc/31/79/86/130317986.db2.gz PILHKKXWNCAYAW-JJKYIXSRSA-N -1 0 451.461 5.024 40 30 JKEBRM CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c([O-])c(Cl)c1 ZINC000020583155 520564476 /nfs/dbraw/zinc/56/44/76/520564476.db2.gz DVQXUXRZMCIEFV-OEJOWEAXSA-N -1 0 484.380 5.599 40 30 JKEBRM CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]4(C)[C@]3(C)CC[C@H]12 ZINC000003947480 520637107 /nfs/dbraw/zinc/63/71/07/520637107.db2.gz MPDGHEJMBKOTSU-WJRUKNCWSA-N -1 0 470.694 6.413 40 30 in-vitro JKEBRM CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 ZINC000003337223 520812268 /nfs/dbraw/zinc/81/22/68/520812268.db2.gz DBIAUPCODMTXDV-MWAVMZGNSA-N -1 0 491.620 7.358 40 30 JKEBRM CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@]2(C)[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000034690228 520839876 /nfs/dbraw/zinc/83/98/76/520839876.db2.gz KQJSQWZMSAGSHN-MGAQRHNNSA-N -1 0 450.619 6.698 40 30 JKEBRM CC1C(=O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]12C ZINC000013384402 520841107 /nfs/dbraw/zinc/84/11/07/520841107.db2.gz KQJSQWZMSAGSHN-UQLKOQFCSA-N -1 0 450.619 6.698 40 30 JKEBRM CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Br)c3)S2)cc1 ZINC000015012255 523875225 /nfs/dbraw/zinc/87/52/25/523875225.db2.gz OPBZTNRQBVKQNJ-CXUHLZMHSA-N -1 0 495.782 5.020 40 30 JKEBRM Cc1ccc2oc(-c3cc(/N=C\c4ccc(-c5cc([N+](=O)[O-])ccc5Cl)o4)ccc3[O-])nc2c1 ZINC000016348391 524086083 /nfs/dbraw/zinc/08/60/83/524086083.db2.gz BATAHJQNAUZYGV-WKIKZPBSSA-N -1 0 473.872 7.081 40 30 JKEBRM Cc1cccc(C)c1/N=C1\S/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)N1c1ccccc1 ZINC000016349932 524245074 /nfs/dbraw/zinc/24/50/74/524245074.db2.gz MZMSJACPFADLQW-AWMZFSGVSA-N -1 0 494.572 7.070 40 30 JKEBRM Cc1cccc2oc(-c3ccc(C)c(/N=C/c4cc(Cl)cc(Br)c4[O-])c3)nc21 ZINC000003044493 524994752 /nfs/dbraw/zinc/99/47/52/524994752.db2.gz PKYMRGMUSZFVFX-OPEKNORGSA-N -1 0 455.739 6.984 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(/C=N/c3ccccc3I)cc2)cc1 ZINC000009262183 526369511 /nfs/dbraw/zinc/36/95/11/526369511.db2.gz YMQPMDFWBSXZFM-YDZHTSKRSA-N -1 0 457.267 5.319 40 30 JKEBRM O=C([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccc(I)cc3)o2)c1 ZINC000016427934 526369857 /nfs/dbraw/zinc/36/98/57/526369857.db2.gz FSENWWSDVKUTJE-FBHDLOMBSA-N -1 0 466.662 5.349 40 30 JKEBRM O=C(Oc1ccc(/C=N/c2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1)c1ccc(F)cc1 ZINC000003143883 526438365 /nfs/dbraw/zinc/43/83/65/526438365.db2.gz JRXGLLIUSIGPOB-MUFRIFMGSA-N -1 0 452.441 6.309 40 30 JKEBRM O=C(Oc1ccc(/C=N\c2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1)c1ccc(F)cc1 ZINC000016545308 526439918 /nfs/dbraw/zinc/43/99/18/526439918.db2.gz MPODMBHUKQHHTE-MWLSYYOVSA-N -1 0 452.441 6.309 40 30 JKEBRM O=C(Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1Cl)c1ccco1 ZINC000016430205 527154314 /nfs/dbraw/zinc/15/43/14/527154314.db2.gz LUCKYKOEKCVWID-LSFURLLWSA-N -1 0 454.107 6.057 40 30 JKEBRM O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2[O-])c1)c1ccccc1 ZINC000016476832 527323848 /nfs/dbraw/zinc/32/38/48/527323848.db2.gz GKZXQEKVLYLJCA-STBIYBPSSA-N -1 0 485.927 6.548 40 30 JKEBRM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1[O-] ZINC000003162569 527327241 /nfs/dbraw/zinc/32/72/41/527327241.db2.gz USNZVSYHCBXIAP-AUEPDCJTSA-N -1 0 456.227 5.761 40 30 JKEBRM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)c1 ZINC000003162228 527327684 /nfs/dbraw/zinc/32/76/84/527327684.db2.gz CEAPJSLQWFARNY-AJIPWYGGSA-N -1 0 487.150 5.686 40 30 JKEBRM CCCCCCCCCCCCCCCc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000102312651 534982781 /nfs/dbraw/zinc/98/27/81/534982781.db2.gz XBKSZYXMIXCUOY-AFMXROOWSA-N -1 0 474.693 9.023 40 30 JKEBRM O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3cccc(F)c3)cc2)C2=C1CCCC2=O ZINC000000661869 553739967 /nfs/dbraw/zinc/73/99/67/553739967.db2.gz NMYNATCOEBZHDI-UHFFFAOYSA-N -1 0 489.543 5.293 40 30 JKEBRM C=C(C)[C@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)[C@H](C=O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253500953 574421365 /nfs/dbraw/zinc/42/13/65/574421365.db2.gz SLWJVQQNDGLXTK-UUQRYQJOSA-N -1 0 470.694 6.124 40 30 endogenous,in-man JKEBRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12 ZINC000253590118 574421541 /nfs/dbraw/zinc/42/15/41/574421541.db2.gz QGJZLNKBHJESQX-FKXXGADHSA-N -1 0 456.711 7.090 40 30 endogenous,in-man JKEBRM COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)S/C1=N\c1ccccc1 ZINC000002777111 554340193 /nfs/dbraw/zinc/34/01/93/554340193.db2.gz XWTCUJLIEBUITR-JUMVDPBBSA-N -1 0 462.527 5.204 40 30 JKEBRM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000005926183 554496076 /nfs/dbraw/zinc/49/60/76/554496076.db2.gz MEZBAAHWLURJKJ-QFIPXVFZSA-N -1 0 468.336 6.175 40 30 JKEBRM COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccccc4)c3=O)n2)cc1 ZINC000008397659 554572652 /nfs/dbraw/zinc/57/26/52/554572652.db2.gz FPYIQNNXGKJLSB-NFFVHWSESA-N -1 0 453.527 5.038 40 30 JKEBRM CCCCCn1c2ccccc2nc1/N=C\c1cc(Br)cc(Br)c1[O-] ZINC000008951365 554834230 /nfs/dbraw/zinc/83/42/30/554834230.db2.gz DLCVQPILPJXHIG-UUYOSTAYSA-N -1 0 465.189 6.208 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000008951991 554835407 /nfs/dbraw/zinc/83/54/07/554835407.db2.gz QGJZLNKBHJESQX-IUSUFAINSA-N -1 0 456.711 7.090 40 30 biogenic JKEBRM N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000009233453 555006429 /nfs/dbraw/zinc/00/64/29/555006429.db2.gz WABPJESFAKWRPG-KEBDBYFISA-N -1 0 464.886 5.406 40 30 JKEBRM Cc1cc(N=NCc2cccc(Cl)c2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548654 555490442 /nfs/dbraw/zinc/49/04/42/555490442.db2.gz HNGUKLUJBLVCMT-LSFURLLWSA-N -1 0 496.590 5.782 40 30 JKEBRM Cc1cc(N=NC(C)c2ccc(O)cc2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548651 555490587 /nfs/dbraw/zinc/49/05/87/555490587.db2.gz VYKMEJASSYGJQQ-BHGWPJFGSA-N -1 0 492.171 5.224 40 30 JKEBRM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NCc1ccc(OC(F)F)cc1 ZINC000012540409 556013938 /nfs/dbraw/zinc/01/39/38/556013938.db2.gz PMUQUKIGHHMDSJ-WYMPLXKRSA-N -1 0 496.879 5.096 40 30 JKEBRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc2ccccc2c1 ZINC000012546628 556022798 /nfs/dbraw/zinc/02/27/98/556022798.db2.gz VMLKBBKGESVXAE-PCLIKHOPSA-N -1 0 476.514 5.003 40 30 JKEBRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000012868385 556120669 /nfs/dbraw/zinc/12/06/69/556120669.db2.gz QGJZLNKBHJESQX-XSSWKRPVSA-N -1 0 456.711 7.090 40 30 biogenic JKEBRM COc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000027061671 556273265 /nfs/dbraw/zinc/27/32/65/556273265.db2.gz TYVIDFLHLGAGLP-NRFANRHFSA-N -1 0 485.945 5.210 40 30 JKEBRM [O-]c1c(Br)cc(Br)cc1CN=Nc1ncnc2c3ccccc3oc21 ZINC000019118702 556331296 /nfs/dbraw/zinc/33/12/96/556331296.db2.gz BLHIDWGGYSDCDT-QPJQQBGISA-N -1 0 462.101 5.053 40 30 JKEBRM COc1cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc(Br)c1[O-] ZINC000019730674 556362698 /nfs/dbraw/zinc/36/26/98/556362698.db2.gz GGCGZVAYUAHMAZ-RPPGKUMJSA-N -1 0 482.403 5.405 40 30 JKEBRM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccc5c(Cl)cccc45)nc3c2)c1[O-] ZINC000032111970 556420830 /nfs/dbraw/zinc/42/08/30/556420830.db2.gz NUUOUMRSJZOCMS-CCVNUDIWSA-N -1 0 487.899 7.065 40 30 JKEBRM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1[O-] ZINC000032115224 556422133 /nfs/dbraw/zinc/42/21/33/556422133.db2.gz DMOVBYBLSGNGBM-ZNLRHDTNSA-N -1 0 464.211 6.444 40 30 JKEBRM O=C([O-])c1cc(NN=Cc2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)ccc1Cl ZINC000032124591 556427237 /nfs/dbraw/zinc/42/72/37/556427237.db2.gz CTWWMMWZOWWMIX-KSEXSDGBSA-N -1 0 462.314 6.197 40 30 JKEBRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](O)[C@H]5C=O)[C@H]12 ZINC000118916824 560045521 /nfs/dbraw/zinc/04/55/21/560045521.db2.gz SLWJVQQNDGLXTK-NWGNHPNTSA-N -1 0 470.694 6.124 40 30 biogenic,in-man JKEBRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]43C)C(C)(C)[C@@H](O)[C@H]5C=O)[C@H]12 ZINC000118916826 560045541 /nfs/dbraw/zinc/04/55/41/560045541.db2.gz SLWJVQQNDGLXTK-GBLREACRSA-N -1 0 470.694 6.124 40 30 biogenic,in-man JKEBRM COc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)ccc1OCc1ccc(Cl)cc1 ZINC000057419970 569601444 /nfs/dbraw/zinc/60/14/44/569601444.db2.gz KJGMVJWPSQQGTH-AFUMVMLFSA-N -1 0 450.951 5.731 40 30 JKEBRM O=C(CSc1nc2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2s1)NC[C@@H]1CCCO1 ZINC000059474839 569604654 /nfs/dbraw/zinc/60/46/54/569604654.db2.gz HQVWQCJJDQUAOQ-ANYUSWCHSA-N -1 0 496.441 5.447 40 30 JKEBRM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)c([O-])c(Br)c1 ZINC000059567068 569607071 /nfs/dbraw/zinc/60/70/71/569607071.db2.gz GTLUUTCEFKXFDH-SDQBBNPISA-N -1 0 478.582 6.007 40 30 JKEBRM C[C@@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000059596960 569607196 /nfs/dbraw/zinc/60/71/96/569607196.db2.gz ZQAWSUUZYBAOEK-OHZJNBGDSA-N -1 0 483.951 7.371 40 30 JKEBRM C[C@H]1CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000059596952 569607228 /nfs/dbraw/zinc/60/72/28/569607228.db2.gz ZQAWSUUZYBAOEK-JMGYQRAPSA-N -1 0 483.951 7.371 40 30 JKEBRM Cc1cc(/C=N/c2ccccc2[S-])c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000059678656 569607484 /nfs/dbraw/zinc/60/74/84/569607484.db2.gz RRHOXSUJSGEQEG-OCSSWDANSA-N -1 0 499.705 7.634 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C\c3cc(Cl)c([O-])c(Cl)c3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000033761745 569633949 /nfs/dbraw/zinc/63/39/49/569633949.db2.gz PRGOFJZXWOVQCY-BXHPTCRHSA-N -1 0 469.393 7.124 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656381 569705843 /nfs/dbraw/zinc/70/58/43/569705843.db2.gz ZRSRKQYAKNZBIP-WSCLTDIXSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656351 569705867 /nfs/dbraw/zinc/70/58/67/569705867.db2.gz PRDNDHGOVHMPPY-KIZKDISCSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656280 569705876 /nfs/dbraw/zinc/70/58/76/569705876.db2.gz GNOKKJSZFBRBRG-BVGVAWRYSA-N -1 0 458.539 5.588 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1 ZINC000035656282 569705901 /nfs/dbraw/zinc/70/59/01/569705901.db2.gz NHFBLNHOIUKTBW-KIZKDISCSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656916 569705933 /nfs/dbraw/zinc/70/59/33/569705933.db2.gz JBTKQTSGLHISGZ-KIZKDISCSA-N -1 0 492.984 6.241 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656643 569705946 /nfs/dbraw/zinc/70/59/46/569705946.db2.gz LLRLKORMGOULRD-BYVRFLJOSA-N -1 0 487.364 6.576 40 30 JKEBRM CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(CC)C1=O ZINC000035656858 569705956 /nfs/dbraw/zinc/70/59/56/569705956.db2.gz GFRRCZKWFWBEHB-HPJGCCTDSA-N -1 0 475.364 5.170 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035656896 569705995 /nfs/dbraw/zinc/70/59/95/569705995.db2.gz OWKFCDFFVKSGJM-PGBYLALNSA-N -1 0 463.471 5.177 40 30 JKEBRM CN1C(=O)/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)S/C1=N\c1cccc(C(=O)[O-])c1 ZINC000035669461 569706068 /nfs/dbraw/zinc/70/60/68/569706068.db2.gz BDTWXAMZQQMZBN-ALBOWHDUSA-N -1 0 473.337 6.185 40 30 JKEBRM CCCCCCCCCOP(=O)([N-]S(=O)(=O)c1ccccc1)OCCCCCCCCC ZINC000097983194 569748457 /nfs/dbraw/zinc/74/84/57/569748457.db2.gz UXVCBCHDBPFHEC-UHFFFAOYSA-N -1 0 489.659 7.607 40 30 JKEBRM O=C(C=C([O-])c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100004057 569751155 /nfs/dbraw/zinc/75/11/55/569751155.db2.gz JPSBONQIRUMUCY-UHFFFAOYSA-N -1 0 466.193 5.567 40 30 JKEBRM COc1ccc(C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000100041971 569751823 /nfs/dbraw/zinc/75/18/23/569751823.db2.gz FVKNTTWKCCFHPH-UHFFFAOYSA-N -1 0 496.219 5.576 40 30 JKEBRM C[C@@H](Sc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2s1)C(=O)Nc1nccs1 ZINC000100097229 569752839 /nfs/dbraw/zinc/75/28/39/569752839.db2.gz CTPINQOJQAHCFM-WMJRALALSA-N -1 0 485.572 5.237 40 30 JKEBRM C/C(=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100370467 569758331 /nfs/dbraw/zinc/75/83/31/569758331.db2.gz GMICKJUAEKIDEX-LGJNPRDNSA-N -1 0 468.296 6.052 40 30 JKEBRM O=C([O-])c1ccc(-c2ccc(/C=N\c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)cc1 ZINC000100443929 569761184 /nfs/dbraw/zinc/76/11/84/569761184.db2.gz HOJYSIJWBBOPHF-LQNQUEJISA-N -1 0 484.577 6.266 40 30 JKEBRM CCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000100494971 569762195 /nfs/dbraw/zinc/76/21/95/569762195.db2.gz SCYRWKKTPBTBEY-UHFFFAOYSA-N -1 0 477.717 6.081 40 30 JKEBRM CCCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100494972 569762221 /nfs/dbraw/zinc/76/22/21/569762221.db2.gz FWPVKVWIABKACB-UHFFFAOYSA-N -1 0 475.289 6.202 40 30 JKEBRM N#CC(C#N)[C@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[n-]c1-c1ccccc1)c1ccccc1 ZINC000100553801 569764466 /nfs/dbraw/zinc/76/44/66/569764466.db2.gz FHEWTIOODJHPOY-XMMPIXPASA-N -1 0 473.561 6.164 40 30 JKEBRM CC1(C)[C@H](C(=O)Nc2ccccc2/N=C/c2ccc(Br)cc2)CC[C@@]1(C)C(=O)[O-] ZINC000100870614 569772945 /nfs/dbraw/zinc/77/29/45/569772945.db2.gz CDDDKEJJDCTFII-ZNAWXXFOSA-N -1 0 457.368 5.665 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100927906 569776137 /nfs/dbraw/zinc/77/61/37/569776137.db2.gz NINDWIVMULRGNM-ZQQCWGMFSA-N -1 0 478.957 5.851 40 30 JKEBRM CCCCCCCCCCCCCC[N-]C(=S)SCC(=O)N(CCC#N)CCC#N ZINC000100933982 569776472 /nfs/dbraw/zinc/77/64/72/569776472.db2.gz VTRPOCNCIQBHEV-UHFFFAOYSA-N -1 0 452.734 5.951 40 30 JKEBRM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccccc1C#N ZINC000100939304 569776773 /nfs/dbraw/zinc/77/67/73/569776773.db2.gz BMYJBJAVJGPZEA-IVRRFPEOSA-N -1 0 499.548 5.078 40 30 JKEBRM CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100937936 569776818 /nfs/dbraw/zinc/77/68/18/569776818.db2.gz UXLYKCHQHDKIKE-ZQQCWGMFSA-N -1 0 478.957 5.851 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100939942 569776888 /nfs/dbraw/zinc/77/68/88/569776888.db2.gz HPWSAHZEHYRMET-MDUOJIKQSA-N -1 0 473.337 6.185 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000100940087 569776933 /nfs/dbraw/zinc/77/69/33/569776933.db2.gz GSCSIPVNHZYHPS-ZQQCWGMFSA-N -1 0 478.957 5.851 40 30 JKEBRM CCCCCCCCCCS(=O)(=O)Nc1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000100959431 569777899 /nfs/dbraw/zinc/77/78/99/569777899.db2.gz CZDNSPVKIOOHPO-WJTDDFOZSA-N -1 0 451.032 6.449 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)[O-])C(C)C)C2=O)cc1OC ZINC000101014564 569779207 /nfs/dbraw/zinc/77/92/07/569779207.db2.gz WWVGIWSEJLQEDU-LDVBQKTRSA-N -1 0 479.664 5.745 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)[O-])[C@H](C)CC)C2=O)cc1OC ZINC000101014580 569779212 /nfs/dbraw/zinc/77/92/12/569779212.db2.gz YIQKWHZBHCVCQF-MXRCUCNBSA-N -1 0 493.691 6.135 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CCC)C(=O)[O-])C2=O)cc1OCC ZINC000101014700 569779237 /nfs/dbraw/zinc/77/92/37/569779237.db2.gz OCUQJMZHAGSDOP-ACXJOVJBSA-N -1 0 493.691 6.279 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)[O-])C2=O)cc1OCC ZINC000101015162 569779306 /nfs/dbraw/zinc/77/93/06/569779306.db2.gz FCRSZSWBAMRKOA-GORPUYKGSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CCC)C(=O)[O-])C2=O)cc1OC ZINC000101014938 569779308 /nfs/dbraw/zinc/77/93/08/569779308.db2.gz FGTYSBPZOWEEFI-XVLPRMFPSA-N -1 0 493.691 6.278 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC)C(=O)[O-])C2=O)cc1OC ZINC000101014930 569779348 /nfs/dbraw/zinc/77/93/48/569779348.db2.gz OLYLREVYMHJZEN-JEBFFPNQSA-N -1 0 479.664 5.887 40 30 JKEBRM CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N(CCCC(=O)[O-])C2=O)cc1OCC ZINC000101015139 569779350 /nfs/dbraw/zinc/77/93/50/569779350.db2.gz LVZMAEIWGUQKMF-YMNYDYPGSA-N -1 0 493.691 6.279 40 30 JKEBRM [O-]c1c(Br)cc(Br)cc1/C=N/c1cccn2cc(-c3ccccc3)nc12 ZINC000101055345 569780623 /nfs/dbraw/zinc/78/06/23/569780623.db2.gz TXIZKRFVFCKZSV-FOKLQQMPSA-N -1 0 471.152 5.983 40 30 JKEBRM [O-]c1cc(Br)c(/N=C/c2cc(Cl)cc(Br)c2[O-])c(Br)c1 ZINC000038162391 569799613 /nfs/dbraw/zinc/79/96/13/569799613.db2.gz SHTFKHGYWCOEFR-BLLMUTORSA-N -1 0 484.369 5.789 40 30 JKEBRM C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]3(C)CC[C@H]3[C@@](C)(C(=O)[O-])[C@H](O)CC[C@@]34C)[C@H]2[C@H]1C ZINC000101239511 569787950 /nfs/dbraw/zinc/78/79/50/569787950.db2.gz YIMHGPSYDOGBPI-TYMVMRCDSA-N -1 0 470.694 6.269 40 30 biogenic,in-vitro JKEBRM CCCCCCCCNc1cccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)c1 ZINC000101460155 569798413 /nfs/dbraw/zinc/79/84/13/569798413.db2.gz WKGTYJZMFLKFBG-LYBHJNIJSA-N -1 0 478.593 5.437 40 30 JKEBRM CCCCCCCCOc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)c(OCCCCCCCC)c1 ZINC000101461470 569798493 /nfs/dbraw/zinc/79/84/93/569798493.db2.gz SUYSQFSJUXGQLR-QFMPWRQOSA-N -1 0 481.677 8.614 40 30 JKEBRM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c(Cl)c1 ZINC000038162578 569799736 /nfs/dbraw/zinc/79/97/36/569799736.db2.gz FPDXBOBIMVHVDD-YSURURNPSA-N -1 0 456.241 5.158 40 30 JKEBRM O=C([O-])c1ccc(-n2cccc2/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 ZINC000101787629 569804995 /nfs/dbraw/zinc/80/49/95/569804995.db2.gz AYZGCQMAFBPRIT-BRHJTBNZSA-N -1 0 477.630 6.113 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000103314062 569834660 /nfs/dbraw/zinc/83/46/60/569834660.db2.gz VMPOJWXUMCCMAZ-OQKWZONESA-N -1 0 499.405 5.855 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000103533416 569835842 /nfs/dbraw/zinc/83/58/42/569835842.db2.gz VGQYPUZWPMYDIF-MTJRWTQQSA-N -1 0 488.565 5.584 40 30 JKEBRM O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccccc2I)cc1 ZINC000103581154 569836395 /nfs/dbraw/zinc/83/63/95/569836395.db2.gz RUCRXAMWQPTHHK-QRVIBDJDSA-N -1 0 457.267 5.319 40 30 JKEBRM CCCCCCCCCCCCCCCCNC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1[O-] ZINC000104376633 569845494 /nfs/dbraw/zinc/84/54/94/569845494.db2.gz YFUKGTPRKCETDC-QOMWVZHYSA-N -1 0 464.676 6.580 40 30 JKEBRM CCc1ccc2oc(-c3cc(/N=C\c4c(O)ccc5cc([N+](=O)[O-])ccc54)ccc3[O-])nc2c1 ZINC000104820469 569846572 /nfs/dbraw/zinc/84/65/72/569846572.db2.gz TZPHYERLOMTMIC-VYYCAZPPSA-N -1 0 453.454 6.280 40 30 JKEBRM CC[C@@H](C)c1ccc(/N=C/c2cc(I)c(OCC(=O)[O-])c(OC)c2)cc1 ZINC000143846632 569867708 /nfs/dbraw/zinc/86/77/08/569867708.db2.gz IHISKFGFFPEGSQ-XIJPWPHISA-N -1 0 467.303 5.027 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000106633652 569854341 /nfs/dbraw/zinc/85/43/41/569854341.db2.gz PESFQMLDXPHEEG-XLNRJJMWSA-N -1 0 465.506 5.001 40 30 JKEBRM COc1ccc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)[O-] ZINC000108078457 569858519 /nfs/dbraw/zinc/85/85/19/569858519.db2.gz REYIJBXTSSEWRC-BXHPTCRHSA-N -1 0 499.375 6.509 40 30 JKEBRM CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=N)s1 ZINC000108993294 569860268 /nfs/dbraw/zinc/86/02/68/569860268.db2.gz HHZFETWSZHIQGE-GVVDVGIHSA-N -1 0 450.372 6.085 40 30 JKEBRM CCOc1cccc(/C=N/c2ccc3oc(-c4ccc([O-])c(Br)c4)nc3c2)c1O ZINC000109502975 569860581 /nfs/dbraw/zinc/86/05/81/569860581.db2.gz QXIZXERZLABBJB-WYMPLXKRSA-N -1 0 453.292 5.818 40 30 JKEBRM C=C(C)[C@@H]1CC[C@@]2(C(=O)[O-])CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12 ZINC000118912459 569862827 /nfs/dbraw/zinc/86/28/27/569862827.db2.gz QGJZLNKBHJESQX-ARAUUGGWSA-N -1 0 456.711 7.090 40 30 in-man JKEBRM O=C([O-])c1cccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)c1 ZINC000139262905 569867328 /nfs/dbraw/zinc/86/73/28/569867328.db2.gz GFZIPVQFZULHAD-NKXCCORXSA-N -1 0 472.566 6.582 40 30 JKEBRM C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)s1 ZINC000222590509 569886491 /nfs/dbraw/zinc/88/64/91/569886491.db2.gz NKZNGWLXKKMGOA-UHFFFAOYSA-N -1 0 495.051 5.140 40 30 JKEBRM C=CCc1cc(CNc2cccc(C(=O)[O-])c2)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000408607385 569971525 /nfs/dbraw/zinc/97/15/25/569971525.db2.gz KKOWUSRJIMYHMZ-UHFFFAOYSA-N -1 0 451.950 6.357 40 30 JKEBRM CCc1nnc(S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[O-])o1 ZINC000408631318 569982819 /nfs/dbraw/zinc/98/28/19/569982819.db2.gz HLJCOPYMZQKXOD-ZDLGFXPLSA-N -1 0 486.347 5.063 40 30 JKEBRM CCCc1nc(SC(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)[O-])n[nH]1 ZINC000408631804 569983200 /nfs/dbraw/zinc/98/32/00/569983200.db2.gz LUEQCDLHZDUDQX-ODLFYWEKSA-N -1 0 454.939 5.079 40 30 JKEBRM C=CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1OCC ZINC000408632998 569984203 /nfs/dbraw/zinc/98/42/03/569984203.db2.gz IRWQPMFAYJNGMN-UYRXBGFRSA-N -1 0 458.923 5.571 40 30 JKEBRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(-c4ccccc4C#N)o3)C(=O)[O-])o2)c1 ZINC000408633187 569984269 /nfs/dbraw/zinc/98/42/69/569984269.db2.gz MDIXXVWRANEQOH-MTJSOVHGSA-N -1 0 475.482 5.103 40 30 JKEBRM CCCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])n[nH]1 ZINC000408633177 569984288 /nfs/dbraw/zinc/98/42/88/569984288.db2.gz WULIHTSRINACMU-ODLFYWEKSA-N -1 0 499.390 5.188 40 30 JKEBRM C=CCn1c(C)c(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c2ccccc21 ZINC000408633934 569984811 /nfs/dbraw/zinc/98/48/11/569984811.db2.gz NTNCZNWNNHHAAF-MOSHPQCFSA-N -1 0 451.935 6.057 40 30 JKEBRM C#CCOc1ccc2ccccc2c1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408633828 569984812 /nfs/dbraw/zinc/98/48/12/569984812.db2.gz MFDVCUGCCLHJFQ-STZFKDTASA-N -1 0 461.930 5.508 40 30 JKEBRM N#Cc1ccccc1COc1ccccc1C=C(Sc1n[nH]c(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000408634551 569985179 /nfs/dbraw/zinc/98/51/79/569985179.db2.gz RKSZOLGFXKJCKZ-XKZIYDEJSA-N -1 0 488.956 5.794 40 30 JKEBRM N#Cc1ccc(COc2ccc(C=C(Sc3n[nH]c(-c4ccc(Cl)cc4)n3)C(=O)[O-])cc2)cc1 ZINC000408634811 569985416 /nfs/dbraw/zinc/98/54/16/569985416.db2.gz UZJKMDBAABTTIW-XKZIYDEJSA-N -1 0 488.956 5.794 40 30 JKEBRM N#Cc1ccccc1Cn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c2ccccc21 ZINC000408634977 569985443 /nfs/dbraw/zinc/98/54/43/569985443.db2.gz WASOWZHAQBPSCJ-CFRMEGHHSA-N -1 0 451.507 5.920 40 30 JKEBRM CCCCCCCCCCCC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1 ZINC000408666869 570004996 /nfs/dbraw/zinc/00/49/96/570004996.db2.gz ABCKLJBWZYWBMA-UHFFFAOYSA-N -1 0 464.562 6.045 40 30 JKEBRM CCCCCCCCCCCC(=O)Nc1cccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1 ZINC000408670163 570006906 /nfs/dbraw/zinc/00/69/06/570006906.db2.gz IGSDFCXOURRTRH-UHFFFAOYSA-N -1 0 464.562 6.045 40 30 JKEBRM CCCCCCCCCCCC(=O)Nc1cccc(C(=O)Nc2cc(C(=O)[O-])ccc2C)c1 ZINC000408672242 570008083 /nfs/dbraw/zinc/00/80/83/570008083.db2.gz MOMCOXIOQGRMDU-UHFFFAOYSA-N -1 0 452.595 6.805 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000408720478 570026408 /nfs/dbraw/zinc/02/64/08/570026408.db2.gz QXSJKIFGEWTIPA-NDEPHWFRSA-N -1 0 463.533 7.108 40 30 JKEBRM N#Cc1c(/N=C/c2cc(Br)c([O-])cc2O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000408719997 570026442 /nfs/dbraw/zinc/02/64/42/570026442.db2.gz USHKOLAMAJJKRR-MZJWZYIUSA-N -1 0 459.299 6.410 40 30 JKEBRM O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1)N1CCc2ccccc2C1 ZINC000408729646 570028790 /nfs/dbraw/zinc/02/87/90/570028790.db2.gz HNSIWJKUSHKHDX-DHRITJCHSA-N -1 0 461.370 5.197 40 30 JKEBRM CCOc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cccc(C(=O)[O-])c3)c2-c2ccccc2)cc1 ZINC000408742473 570032708 /nfs/dbraw/zinc/03/27/08/570032708.db2.gz PBWJGECDIVDTKN-STKMKYKTSA-N -1 0 486.571 7.659 40 30 JKEBRM N#Cc1ccccc1CSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408751362 570034398 /nfs/dbraw/zinc/03/43/98/570034398.db2.gz ZFPVQEOIFPSGHX-ZWKOTPCHSA-N -1 0 451.573 5.290 40 30 JKEBRM Cc1ccc(N2C(=O)C(=CNc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C(=O)[N-]C2=S)cc1 ZINC000408759748 570036539 /nfs/dbraw/zinc/03/65/39/570036539.db2.gz KTYSDJBMLUOWCM-YJOILLIZSA-N -1 0 471.626 5.229 40 30 JKEBRM Cc1cc(N=C2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3[O-])S2)cc(C)c1Br ZINC000408763451 570037359 /nfs/dbraw/zinc/03/73/59/570037359.db2.gz FHTJJCHUQNUAMS-NSIKDUERSA-N -1 0 482.743 5.225 40 30 JKEBRM Cc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(I)c(C)c1 ZINC000408766218 570037998 /nfs/dbraw/zinc/03/79/98/570037998.db2.gz AFWCWSVTZKWVKU-ZMOGYAJESA-N -1 0 472.326 5.324 40 30 JKEBRM CCc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCc4ccc(C(=O)[O-])cc4)c(OC)c3)S2)cc1 ZINC000408767533 570038240 /nfs/dbraw/zinc/03/82/40/570038240.db2.gz YHPISKONTRHHNY-BUVRLJJBSA-N -1 0 488.565 5.426 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(Cl)cc1 ZINC000408769393 570038513 /nfs/dbraw/zinc/03/85/13/570038513.db2.gz STTMMFOFIZJSSI-LFVJCYFKSA-N -1 0 486.955 5.622 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)c(C)n1-c1ccc(I)c(C)c1 ZINC000408769136 570038582 /nfs/dbraw/zinc/03/85/82/570038582.db2.gz OSCWCBYLPIUXFO-BHGWPJFGSA-N -1 0 492.744 6.109 40 30 JKEBRM Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1ccc(I)c(C)c1 ZINC000408771499 570039040 /nfs/dbraw/zinc/03/90/40/570039040.db2.gz HJYXFZUVGMRBNG-MSXFZWOLSA-N -1 0 472.326 5.764 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1 ZINC000408777262 570040516 /nfs/dbraw/zinc/04/05/16/570040516.db2.gz XNZVBOSNYSFTNZ-HZHRSRAPSA-N -1 0 490.918 5.453 40 30 JKEBRM O=C([O-])c1cccc(COc2ccc(/C=C3\SC(=Nc4cccc(Cl)c4Cl)NC3=O)cc2)c1 ZINC000408779017 570040946 /nfs/dbraw/zinc/04/09/46/570040946.db2.gz OXZCIYLABCEQOR-NDENLUEZSA-N -1 0 499.375 6.162 40 30 JKEBRM Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1ccc(I)cc1 ZINC000408780112 570041209 /nfs/dbraw/zinc/04/12/09/570041209.db2.gz SKUGIUQQVDOFND-FSJBWODESA-N -1 0 458.299 5.456 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1 ZINC000408783885 570042416 /nfs/dbraw/zinc/04/24/16/570042416.db2.gz RZCZXCFGGZRINN-KOEQRZSOSA-N -1 0 466.537 5.277 40 30 JKEBRM O=C([O-])c1cccc(-c2ccc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)o2)c1 ZINC000408784835 570042771 /nfs/dbraw/zinc/04/27/71/570042771.db2.gz UDUBCURUNPVDEL-LICLKQGHSA-N -1 0 459.310 5.843 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(C)n1-c1cccc(C)c1C ZINC000408797458 570044614 /nfs/dbraw/zinc/04/46/14/570044614.db2.gz RYYBWAFVTVCMNL-AORAWDAISA-N -1 0 459.571 5.643 40 30 JKEBRM CN1C(=O)/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408798611 570044771 /nfs/dbraw/zinc/04/47/71/570044771.db2.gz WAWAQAPSXCZUKH-RTJRSLRCSA-N -1 0 494.572 6.351 40 30 JKEBRM C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408813682 570049772 /nfs/dbraw/zinc/04/97/72/570049772.db2.gz DMYDLCVABQTDAO-JLPGSUDCSA-N -1 0 471.534 5.933 40 30 JKEBRM CCOC(=O)c1c2c(sc1/N=C/c1ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o1)CCCC2 ZINC000408815969 570050503 /nfs/dbraw/zinc/05/05/03/570050503.db2.gz JZRHYLHFHOAAAI-BRJLIKDPSA-N -1 0 457.935 6.166 40 30 JKEBRM CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1 ZINC000408819976 570051650 /nfs/dbraw/zinc/05/16/50/570051650.db2.gz SFQXCXIYTFHUCH-MUUNZHRXSA-N -1 0 497.978 7.761 40 30 JKEBRM C=CCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000408834703 570053007 /nfs/dbraw/zinc/05/30/07/570053007.db2.gz WWUTYMDXIYAUFE-ZROIWOOFSA-N -1 0 485.245 5.243 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408845753 570054494 /nfs/dbraw/zinc/05/44/94/570054494.db2.gz HHQBBLQBIBEULI-JJFYIABZSA-N -1 0 479.989 5.954 40 30 JKEBRM O=C(NCc1ccco1)c1c2c(sc1/N=C\c1ccc(/N=N/c3ccccc3)cc1[O-])CCCC2 ZINC000408846444 570054596 /nfs/dbraw/zinc/05/45/96/570054596.db2.gz JOSPOFJNESORPQ-REIJUKGRSA-N -1 0 484.581 7.022 40 30 JKEBRM Cc1ccc(C(=O)[O-])cc1/N=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1 ZINC000408848152 570055009 /nfs/dbraw/zinc/05/50/09/570055009.db2.gz QIECIHKDETYRBT-YVNNLAQVSA-N -1 0 450.741 6.604 40 30 JKEBRM Cc1ccc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(C4CCCCC4)C3=O)o2)cc1C(=O)[O-] ZINC000408850627 570055417 /nfs/dbraw/zinc/05/54/17/570055417.db2.gz PTOWLEFMUKQQAP-HZPABMAHSA-N -1 0 486.593 6.890 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408852083 570055696 /nfs/dbraw/zinc/05/56/96/570055696.db2.gz HXCQZGHVDFETGH-PCLIKHOPSA-N -1 0 496.563 5.286 40 30 JKEBRM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccccc1F ZINC000408851839 570055791 /nfs/dbraw/zinc/05/57/91/570055791.db2.gz ANNXLGHMTKUFAA-LFVJCYFKSA-N -1 0 484.527 5.416 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)[O-])c(Cl)c4)c3C)S2)cc1 ZINC000408852827 570055868 /nfs/dbraw/zinc/05/58/68/570055868.db2.gz IZAZXCDEPKQMIM-UUYOSTAYSA-N -1 0 495.988 5.736 40 30 JKEBRM Cc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000408852345 570055904 /nfs/dbraw/zinc/05/59/04/570055904.db2.gz JTMSLIFGDVCIMM-JAIQZWGSSA-N -1 0 451.935 5.337 40 30 JKEBRM Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1 ZINC000408857557 570056804 /nfs/dbraw/zinc/05/68/04/570056804.db2.gz KSFQPSYXVJEXBM-GRSHGNNSSA-N -1 0 473.337 6.152 40 30 JKEBRM COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1 ZINC000408857291 570056824 /nfs/dbraw/zinc/05/68/24/570056824.db2.gz FQYBMJSCQHROER-GRSHGNNSSA-N -1 0 489.336 5.852 40 30 JKEBRM C=CCc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(OC)c1OCC(=O)[O-] ZINC000408859016 570057013 /nfs/dbraw/zinc/05/70/13/570057013.db2.gz SBCCYBDKVATXKK-OCSSWDANSA-N -1 0 459.586 6.106 40 30 JKEBRM COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)S1 ZINC000408859612 570057166 /nfs/dbraw/zinc/05/71/66/570057166.db2.gz OFDQZYCBSWFBSK-JAIQZWGSSA-N -1 0 468.918 5.507 40 30 JKEBRM CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N([C@@H]3CCCC[C@H]3C)C2=O)ccc1OCC(=O)[O-] ZINC000408861538 570057454 /nfs/dbraw/zinc/05/74/54/570057454.db2.gz SIXAVQARIFYQBL-FNPCGYPHSA-N -1 0 494.613 5.731 40 30 JKEBRM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000408869063 570059018 /nfs/dbraw/zinc/05/90/18/570059018.db2.gz PCEOTZGOHNQUEI-DEWBJXMASA-N -1 0 450.560 5.333 40 30 JKEBRM C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000408869059 570059082 /nfs/dbraw/zinc/05/90/82/570059082.db2.gz PCEOTZGOHNQUEI-CWIWSTDYSA-N -1 0 450.560 5.333 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(/C=C2\S/C(=N\c3ccccc3F)N(C3CCCCC3)C2=O)o1 ZINC000408871984 570059905 /nfs/dbraw/zinc/05/99/05/570059905.db2.gz IRTYEMHWFZCYIX-HVSIYQNKSA-N -1 0 490.556 6.721 40 30 JKEBRM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCCC(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000408877540 570061734 /nfs/dbraw/zinc/06/17/34/570061734.db2.gz WSZCACJGLHTZJX-QCPPNAKLSA-N -1 0 464.587 5.723 40 30 JKEBRM C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408904217 570070297 /nfs/dbraw/zinc/07/02/97/570070297.db2.gz GPCHOZIYQHJWTP-PCLIKHOPSA-N -1 0 482.536 5.507 40 30 JKEBRM C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1 ZINC000408905901 570070724 /nfs/dbraw/zinc/07/07/24/570070724.db2.gz GEINDZHVNOBMCM-XOOTYPBTSA-N -1 0 458.539 5.515 40 30 JKEBRM CCOc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)[O-] ZINC000408909044 570071767 /nfs/dbraw/zinc/07/17/67/570071767.db2.gz BRFQNRREXADSMJ-VEDQWSTJSA-N -1 0 494.613 5.794 40 30 JKEBRM COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C3CCCCC3)C2=O)ccc1OCC(=O)[O-] ZINC000408909383 570071927 /nfs/dbraw/zinc/07/19/27/570071927.db2.gz CRJHSGCVOXZYBD-GZFRWTSMSA-N -1 0 480.586 5.404 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N1C ZINC000408909305 570071965 /nfs/dbraw/zinc/07/19/65/570071965.db2.gz CJKZMMLIRZKHCH-HFKVMNANSA-N -1 0 466.946 6.094 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2)c(C)n1-c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000408909590 570072010 /nfs/dbraw/zinc/07/20/10/570072010.db2.gz HGVPAFYMGWWSNJ-MUFRIFMGSA-N -1 0 458.945 6.775 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2cc(Br)c([O-])c(Br)c2)C(=O)N1C ZINC000408910280 570072338 /nfs/dbraw/zinc/07/23/38/570072338.db2.gz GROYOAWHMMEMGE-HDKKRFQTSA-N -1 0 496.224 5.713 40 30 JKEBRM Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(=O)[O-])cc3)C(=O)N2C2CCCCC2)cc1 ZINC000408911927 570073276 /nfs/dbraw/zinc/07/32/76/570073276.db2.gz LAAPKIDHRPILEW-JUMVDPBBSA-N -1 0 450.560 5.395 40 30 JKEBRM O=C(Nc1ccccc1)c1c(/N=C\c2cc(Cl)cc(Br)c2[O-])sc2c1CCCC2 ZINC000408912926 570073641 /nfs/dbraw/zinc/07/36/41/570073641.db2.gz MEPKUDAXXZLOEL-ROTLSHHCSA-N -1 0 489.822 6.751 40 30 JKEBRM Cc1cc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(C)n1-c1cc(C(=O)[O-])ccc1Cl ZINC000408912917 570073646 /nfs/dbraw/zinc/07/36/46/570073646.db2.gz IHPIREWJZGQVMP-VTNSRFBWSA-N -1 0 487.043 7.664 40 30 JKEBRM CCc1ccccc1/N=C1\S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C(=O)N1CC ZINC000408913051 570073813 /nfs/dbraw/zinc/07/38/13/570073813.db2.gz PHGSAVPZWFZASP-LEMJEDKYSA-N -1 0 480.973 6.485 40 30 JKEBRM CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408914043 570074374 /nfs/dbraw/zinc/07/43/74/570074374.db2.gz XGECLHMZVZKGAA-UHFFFAOYSA-N -1 0 462.885 5.479 40 30 JKEBRM Cc1cc(/C=N\c2ccc(I)c(C)c2)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000408915108 570074898 /nfs/dbraw/zinc/07/48/98/570074898.db2.gz UVJODDSQLWFNPA-MSXFZWOLSA-N -1 0 472.326 5.764 40 30 JKEBRM C[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000408915287 570075075 /nfs/dbraw/zinc/07/50/75/570075075.db2.gz ZCVSJWIYUDLWQG-IGWQSVAHSA-N -1 0 458.539 5.515 40 30 JKEBRM COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1Cl ZINC000408916666 570075504 /nfs/dbraw/zinc/07/55/04/570075504.db2.gz FWDPHXBHLSXFGA-ZQQCWGMFSA-N -1 0 478.957 5.851 40 30 JKEBRM O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(N4CCCCC4)o3)S/C2=N/c2ccccc2)cc1 ZINC000408917203 570075742 /nfs/dbraw/zinc/07/57/42/570075742.db2.gz OUBLZDLKNYEMMM-SSIFRNHTSA-N -1 0 487.581 5.772 40 30 JKEBRM O=C1/C(=C/c2cc(Cl)cc(Br)c2[O-])S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917558 570075916 /nfs/dbraw/zinc/07/59/16/570075916.db2.gz XCIMKRSTMUSJJW-CVIYBKFLSA-N -1 0 489.778 6.205 40 30 JKEBRM O=C1/C(=C/c2cc(Cl)cc(Br)c2[O-])S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000408927869 570079023 /nfs/dbraw/zinc/07/90/23/570079023.db2.gz SQHFBCBDAWXEJZ-XOVMAZANSA-N -1 0 491.838 6.745 40 30 JKEBRM CCN1C(=O)/C(=C/c2cc(Cl)cc(Cl)c2[O-])S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408930200 570079567 /nfs/dbraw/zinc/07/95/67/570079567.db2.gz TZJBJXOYDVTLHG-QCJXNBJVSA-N -1 0 476.429 6.313 40 30 JKEBRM COc1c(Cl)cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1Cl ZINC000408932133 570080360 /nfs/dbraw/zinc/08/03/60/570080360.db2.gz UMAWOSAKDHEKHY-ZPIXVNCRSA-N -1 0 451.331 5.242 40 30 JKEBRM Cc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(C)n1-c1c(C)cccc1C ZINC000408932178 570080475 /nfs/dbraw/zinc/08/04/75/570080475.db2.gz UPYVGZYQZGWOHA-NHKWWFCZSA-N -1 0 473.598 5.951 40 30 JKEBRM CCOc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)S2)cc1 ZINC000408934825 570081200 /nfs/dbraw/zinc/08/12/00/570081200.db2.gz DEZGZQKXPQVWKV-UUYOSTAYSA-N -1 0 495.988 5.736 40 30 JKEBRM COCCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)S/C1=N\c1ccccc1 ZINC000408935216 570081204 /nfs/dbraw/zinc/08/12/04/570081204.db2.gz MZVBXWNXQSPVEQ-JXKYSLRESA-N -1 0 476.554 5.594 40 30 JKEBRM Cc1c(/N=C2\S/C(=C\c3ccc(OCc4cccc(F)c4)cc3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408939745 570082352 /nfs/dbraw/zinc/08/23/52/570082352.db2.gz UFSMAWSIHNRZCI-GWISFZTMSA-N -1 0 476.529 5.645 40 30 JKEBRM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc([N+](=O)[O-])c1[O-] ZINC000408939995 570082437 /nfs/dbraw/zinc/08/24/37/570082437.db2.gz TUGUMAYCNQWACA-SKVPBMTMSA-N -1 0 455.514 6.276 40 30 JKEBRM COc1ccc(Oc2ccc(/N=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)[O-])c4)c3C)cc2)cc1 ZINC000408942831 570082954 /nfs/dbraw/zinc/08/29/54/570082954.db2.gz LJOWZSFSZORBSI-MUFRIFMGSA-N -1 0 474.944 6.997 40 30 JKEBRM CCc1cccc(C)c1-n1c(C)cc(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)N(CC)C2=O)c1C ZINC000408960088 570085466 /nfs/dbraw/zinc/08/54/66/570085466.db2.gz JHNNOPYAADOSBR-VYKPKEDGSA-N -1 0 487.625 6.287 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)o1 ZINC000408960207 570085553 /nfs/dbraw/zinc/08/55/53/570085553.db2.gz DNGKSSQYLKXXMO-JAIQZWGSSA-N -1 0 452.919 5.807 40 30 JKEBRM 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CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409215657 570172213 /nfs/dbraw/zinc/17/22/13/570172213.db2.gz CZOMXAOFHRJBCU-UVHMKAGCSA-N -1 0 458.341 6.728 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc3ccccc3c2/C=N/c2ccc(Oc3ccccc3)cc2)cc1 ZINC000409216060 570172467 /nfs/dbraw/zinc/17/24/67/570172467.db2.gz HPSQSLJZUFMKGO-UZWMFBFFSA-N -1 0 473.528 7.660 40 30 JKEBRM COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409218989 570173868 /nfs/dbraw/zinc/17/38/68/570173868.db2.gz ZHWJPCKELFQNBG-OCSSWDANSA-N -1 0 487.939 7.169 40 30 JKEBRM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)S1 ZINC000409229857 570177270 /nfs/dbraw/zinc/17/72/70/570177270.db2.gz AOYKJVGUWMZQNS-LPYMAVHISA-N -1 0 478.957 5.817 40 30 JKEBRM CCN1C(=O)/C(=C\c2cc(Cl)cc(Br)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409232015 570178195 /nfs/dbraw/zinc/17/81/95/570178195.db2.gz NIOWVRQSTQPKIB-FJQPQQQZSA-N -1 0 467.772 5.441 40 30 JKEBRM 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COc1cccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccccc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409242064 570182403 /nfs/dbraw/zinc/18/24/03/570182403.db2.gz QBCGBEOTOPSFFF-UDNADSDZSA-N -1 0 488.565 5.351 40 30 JKEBRM COc1cccc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409245289 570183883 /nfs/dbraw/zinc/18/38/83/570183883.db2.gz QLEXMWFASXQRGT-YFZQSSINSA-N -1 0 486.634 5.485 40 30 JKEBRM COc1cccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1O[C@H](C)C(=O)[O-] ZINC000409246384 570184266 /nfs/dbraw/zinc/18/42/66/570184266.db2.gz HMUJUCDQKIZJLE-LZCVXGSNSA-N -1 0 452.488 5.357 40 30 JKEBRM CCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)S/C1=N/c1ccc(OC)cc1 ZINC000409246468 570184461 /nfs/dbraw/zinc/18/44/61/570184461.db2.gz BROAVXROTORSKC-GNPNYKALSA-N -1 0 462.527 5.586 40 30 JKEBRM O=C([O-])c1ccc(COc2ccc(/C=C3\SC(=Nc4ccc(Cl)cc4)NC3=O)cc2Cl)cc1 ZINC000408531808 570188281 /nfs/dbraw/zinc/18/82/81/570188281.db2.gz RKIIBIVEWHKTPN-MTJSOVHGSA-N -1 0 499.375 6.162 40 30 JKEBRM CCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3)N(c3ccc(C)cc3)C2=O)cc1C(=O)[O-] ZINC000408533398 570189039 /nfs/dbraw/zinc/18/90/39/570189039.db2.gz QTDSQYAOSNBBIE-HSIVCTKQSA-N -1 0 472.566 6.209 40 30 JKEBRM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O[C@H](C)C(=O)[O-])cc2)cc1C(C)C ZINC000409278684 570190574 /nfs/dbraw/zinc/19/05/74/570190574.db2.gz FJNQSNICRXEGDV-LJQANCHMSA-N -1 0 499.567 5.238 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000408537873 570190865 /nfs/dbraw/zinc/19/08/65/570190865.db2.gz HSEQHUUJIHLOAK-OQKWZONESA-N -1 0 482.552 5.630 40 30 JKEBRM Cc1cc(C(=O)[O-])ccc1-c1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)o1 ZINC000409280856 570191153 /nfs/dbraw/zinc/19/11/53/570191153.db2.gz LEYZOOHNJCCZPU-UHFFFAOYSA-N -1 0 455.514 5.593 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC ZINC000408538811 570191266 /nfs/dbraw/zinc/19/12/66/570191266.db2.gz BZYMUILQQRWCHU-SILNSSARSA-N -1 0 499.007 6.063 40 30 JKEBRM CCCCCCCCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408539714 570191345 /nfs/dbraw/zinc/19/13/45/570191345.db2.gz YENUUBOLMLTEFF-PTGBLXJZSA-N -1 0 450.535 5.101 40 30 JKEBRM COc1ccc(Oc2ccc(/N=C/c3cn(Cc4ccc(C(=O)[O-])o4)c4ccccc34)cc2)cc1 ZINC000408540972 570191506 /nfs/dbraw/zinc/19/15/06/570191506.db2.gz AGRFXKVCXDVGJV-MUFRIFMGSA-N -1 0 466.493 6.532 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=C3\SC(=Nc4ccc(F)cc4)NC3=O)c3ccccc32)o1 ZINC000408544871 570192633 /nfs/dbraw/zinc/19/26/33/570192633.db2.gz YBZVMYWZTUYDJX-NHDPSOOVSA-N -1 0 461.474 5.012 40 30 JKEBRM O=C([O-])c1ccccc1-c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)o1 ZINC000409286237 570192645 /nfs/dbraw/zinc/19/26/45/570192645.db2.gz YJDBXWZMTGNMHJ-UHFFFAOYSA-N -1 0 475.460 5.650 40 30 JKEBRM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1[O-] ZINC000409286099 570192647 /nfs/dbraw/zinc/19/26/47/570192647.db2.gz VPAQFORXVLQTOP-UHFFFAOYSA-N -1 0 499.590 5.286 40 30 JKEBRM COc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408545101 570192700 /nfs/dbraw/zinc/19/27/00/570192700.db2.gz ZBLFOYNLEVARQI-YKQZZPSBSA-N -1 0 486.568 5.658 40 30 JKEBRM O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c3ccccc32)o1 ZINC000408545267 570192787 /nfs/dbraw/zinc/19/27/87/570192787.db2.gz XDUCFYKQISXCQP-RWPZCVJISA-N -1 0 497.532 6.791 40 30 JKEBRM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc([N+](=O)[O-])c2[O-])cc1C(C)C ZINC000409287107 570192853 /nfs/dbraw/zinc/19/28/53/570192853.db2.gz YOPNIAOCZBXPKJ-UHFFFAOYSA-N -1 0 486.528 5.390 40 30 JKEBRM CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409296918 570195709 /nfs/dbraw/zinc/19/57/09/570195709.db2.gz JGYHAIYCUPISCM-UHFFFAOYSA-N -1 0 494.345 5.297 40 30 JKEBRM C[C@H](Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409297925 570195931 /nfs/dbraw/zinc/19/59/31/570195931.db2.gz LPKWWZFNXLKZKK-HNNXBMFYSA-N -1 0 487.899 5.197 40 30 JKEBRM C[C@@H](Oc1ccc(Cl)cc1C=Nn1c(=O)c2ccccc2nc1-c1cc2ccccc2o1)C(=O)[O-] ZINC000409297927 570195947 /nfs/dbraw/zinc/19/59/47/570195947.db2.gz LPKWWZFNXLKZKK-OAHLLOKOSA-N -1 0 487.899 5.197 40 30 JKEBRM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1cc(Cl)c([O-])c([N+](=O)[O-])c1 ZINC000409298437 570196082 /nfs/dbraw/zinc/19/60/82/570196082.db2.gz WWUIPYCPOZWFBD-UHFFFAOYSA-N -1 0 488.809 5.232 40 30 JKEBRM O=C([O-])Cn1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c2ccccc21 ZINC000409304027 570197524 /nfs/dbraw/zinc/19/75/24/570197524.db2.gz IYDCUOBCOWUYOF-UHFFFAOYSA-N -1 0 496.910 5.385 40 30 JKEBRM O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc(Br)c1[O-] ZINC000409308403 570198686 /nfs/dbraw/zinc/19/86/86/570198686.db2.gz XLIDZRMASBNVGS-UHFFFAOYSA-N -1 0 460.759 5.448 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409317723 570200549 /nfs/dbraw/zinc/20/05/49/570200549.db2.gz RXTMARULSVTDAM-HUUCEWRRSA-N -1 0 495.377 5.155 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)[O-])c2ccccc12 ZINC000409317725 570200591 /nfs/dbraw/zinc/20/05/91/570200591.db2.gz RXTMARULSVTDAM-LSDHHAIUSA-N -1 0 495.377 5.155 40 30 JKEBRM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409321780 570201201 /nfs/dbraw/zinc/20/12/01/570201201.db2.gz JKZLNSZJGHUTAG-CQSZACIVSA-N -1 0 494.345 5.513 40 30 JKEBRM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000409321779 570201217 /nfs/dbraw/zinc/20/12/17/570201217.db2.gz JKZLNSZJGHUTAG-AWEZNQCLSA-N -1 0 494.345 5.513 40 30 JKEBRM