smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000012629017 195061339 /nfs/dbraw/zinc/06/13/39/195061339.db2.gz WMEWJWKXVPAAJK-DEDYPNTBSA-N -1 2 460.442 4.018 50 10 JICALM Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000014132989 555700676 /nfs/dbraw/zinc/70/06/76/555700676.db2.gz HGPVKYZBJGYGRQ-LFIBNONCSA-N -1 2 450.834 4.273 50 10 JICALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)c1 ZINC000017058360 556214476 /nfs/dbraw/zinc/21/44/76/556214476.db2.gz YNFJTHRUFFSVBU-BOPFTXTBSA-N -1 2 450.834 4.477 50 10 JICALM O=C([O-])c1cccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)c1 ZINC000001827770 194147494 /nfs/dbraw/zinc/14/74/94/194147494.db2.gz CSRQCMWRXQPYSN-GZTJUZNOSA-N -1 2 481.258 4.278 50 10 JICALM Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)C2=O)c1 ZINC000009892563 195016355 /nfs/dbraw/zinc/01/63/55/195016355.db2.gz CGDGCGQLILWYPY-AWNIVKPZSA-N -1 2 494.139 4.200 50 10 JICALM CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000016115434 520629058 /nfs/dbraw/zinc/62/90/58/520629058.db2.gz WZFPHEBFNGGVRX-YUSFRKCESA-N -1 2 458.854 4.097 50 10 JICALM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)o2)cc1Cl ZINC000002208757 554094071 /nfs/dbraw/zinc/09/40/71/554094071.db2.gz KKQKQYFBKJTKCB-MHWRWJLKSA-N -1 2 454.797 4.104 50 10 JICALM COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000017112980 556217997 /nfs/dbraw/zinc/21/79/97/556217997.db2.gz ATIGYGFXQQREGY-BOPFTXTBSA-N -1 2 466.833 4.178 50 10 JICALM O=C([O-])CN1C(=O)/C(=C\c2cc(C34CC5CC(CC(C5)C3)C4)cc([N+](=O)[O-])c2O)SC1=S ZINC000037369922 569784143 /nfs/dbraw/zinc/78/41/43/569784143.db2.gz NDIPHFOTILUNBJ-YAXRCOADSA-N -1 2 474.560 4.054 50 10 JICALM COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1C(=O)[O-] ZINC000016226241 523415617 /nfs/dbraw/zinc/41/56/17/523415617.db2.gz DSRVKNPGJKZGQZ-STZFKDTASA-N -1 2 472.453 4.479 50 10 JICALM Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000001184029 526234529 /nfs/dbraw/zinc/23/45/29/526234529.db2.gz YHTWBIAGZUJOKU-WQRHYEAKSA-N -1 2 495.285 4.382 50 10 JICALM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000001203732 526359705 /nfs/dbraw/zinc/35/97/05/526359705.db2.gz PLHRJBXKMSMDBB-GZTJUZNOSA-N -1 2 481.258 4.074 50 10 JICALM CSc1nnc(-c2cc(Br)ccc2NC=C2C(C)=NN(c3ccccc3)C2=O)c(=O)[n-]1 ZINC000100381457 569758309 /nfs/dbraw/zinc/75/83/09/569758309.db2.gz RJBJDIJUTRXQBQ-WJDWOHSUSA-N -1 2 497.378 4.447 50 10 JICALM CSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000100381457 569758311 /nfs/dbraw/zinc/75/83/11/569758311.db2.gz RJBJDIJUTRXQBQ-WJDWOHSUSA-N -1 2 497.378 4.447 50 10 JICALM O=C([O-])COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1 ZINC000016226283 527615925 /nfs/dbraw/zinc/61/59/25/527615925.db2.gz MOPPNANBUKOPCZ-HYARGMPZSA-N -1 2 472.453 4.236 50 10 JICALM O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000009311597 555088135 /nfs/dbraw/zinc/08/81/35/555088135.db2.gz PMTMACIICSWRIZ-NYYWCZLTSA-N -1 2 456.079 4.128 50 10 JICALM O=C([O-])COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(OCc3ccccc3)cc2)C1=O ZINC000020149436 555665017 /nfs/dbraw/zinc/66/50/17/555665017.db2.gz HZPMQQBISLFIJG-KGENOOAVSA-N -1 2 472.453 4.236 50 10 JICALM O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)c1 ZINC000002930145 554411329 /nfs/dbraw/zinc/41/13/29/554411329.db2.gz CSRQCMWRXQPYSN-BOPFTXTBSA-N -1 2 481.258 4.074 50 10 JICALM CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000020171930 555681142 /nfs/dbraw/zinc/68/11/42/555681142.db2.gz YMGAZZXHMLAKGP-JVVDOCDTSA-N -1 2 452.463 4.179 50 10 JICALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c([O-])c(Br)c3)C2=O)cc1Cl ZINC000016225912 524927715 /nfs/dbraw/zinc/92/77/15/524927715.db2.gz BCDFGPXOOWLOFN-WCIBSUBMSA-N -1 2 470.106 4.436 50 10 JICALM O=C([O-])c1ccc(COc2ccc(C=C3C(=O)NC(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 ZINC000016265686 526368626 /nfs/dbraw/zinc/36/86/26/526368626.db2.gz BFDJZPGVYOEFQD-FYJGNVAPSA-N -1 2 487.424 4.379 50 10 JICALM CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002833382 554368469 /nfs/dbraw/zinc/36/84/69/554368469.db2.gz HAXJYSXJIQRAKJ-KGENOOAVSA-N -1 2 486.480 4.029 50 10 JICALM CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000001323540 194085134 /nfs/dbraw/zinc/08/51/34/194085134.db2.gz CBDHYGSFYWRVRK-RGEXLXHISA-N -1 2 458.518 4.360 50 10 biogenic JICALM CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1 ZINC000009892562 195016400 /nfs/dbraw/zinc/01/64/00/195016400.db2.gz HYVCYOTWRNUUNC-HZHRSRAPSA-N -1 2 470.481 4.193 50 10 JICALM Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccccc3)c([O-])c3ccccc23)cc1 ZINC000000825936 553788336 /nfs/dbraw/zinc/78/83/36/553788336.db2.gz CZYIJCOIAUNXRV-UHFFFAOYSA-N -1 2 453.541 4.487 50 10 JICALM COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)[O-])c(Cl)c4)c3C)C2=O)cc1 ZINC000002727126 554313037 /nfs/dbraw/zinc/31/30/37/554313037.db2.gz CEHUTNOJSOMDAS-RGVLZGJSSA-N -1 2 493.903 4.121 50 10 JICALM CC(=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100423097 569759962 /nfs/dbraw/zinc/75/99/62/569759962.db2.gz WYNWGCBCYLFMKK-STZFKDTASA-N -1 2 482.953 4.039 50 10 JICALM Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1sc2c(c1C(=O)[O-])CCCC2 ZINC000009324536 555097082 /nfs/dbraw/zinc/09/70/82/555097082.db2.gz VJJOLVVXJOGENL-CPNJWEJPSA-N -1 2 489.553 4.399 50 10 JICALM CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O ZINC000002968920 194186594 /nfs/dbraw/zinc/18/65/94/194186594.db2.gz RQPAZYYVPYMLDG-RCCKNPSSSA-N -1 2 470.481 4.193 50 10 JICALM O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2Cl)c1 ZINC000002995447 526389061 /nfs/dbraw/zinc/38/90/61/526389061.db2.gz UEUGRVVEYRPPLU-YBFXNURJSA-N -1 2 494.862 4.423 50 10 JICALM CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 ZINC000002304739 554141175 /nfs/dbraw/zinc/14/11/75/554141175.db2.gz NSRSKRPWSRSHFK-VIZOYTHASA-N -1 2 477.300 4.247 50 10 JICALM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1 ZINC000016691682 521033480 /nfs/dbraw/zinc/03/34/80/521033480.db2.gz LBZMWEODGUDEKK-HZHRSRAPSA-N -1 2 486.480 4.233 50 10 JICALM O=C([O-])c1cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1 ZINC000016246783 526342155 /nfs/dbraw/zinc/34/21/55/526342155.db2.gz ONOUEYDMSQXEBP-MOSHPQCFSA-N -1 2 487.424 4.379 50 10 JICALM CC(=Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)C1C(=O)N(c2ccccc2)N=C1C ZINC000009060530 554878567 /nfs/dbraw/zinc/87/85/67/554878567.db2.gz LATJKRVDFVQKMS-PGMHBOJBSA-N -1 2 465.535 4.201 50 10 JICALM CC(=Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000009060530 554878570 /nfs/dbraw/zinc/87/85/70/554878570.db2.gz LATJKRVDFVQKMS-PGMHBOJBSA-N -1 2 465.535 4.201 50 10 JICALM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)o2)cc1Cl ZINC000013785645 555618323 /nfs/dbraw/zinc/61/83/23/555618323.db2.gz DFSIJRYZZVEXAA-UVTDQMKNSA-N -1 2 454.797 4.308 50 10 JICALM Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o2)C1=O ZINC000018270920 556317802 /nfs/dbraw/zinc/31/78/02/556317802.db2.gz HGPVKYZBJGYGRQ-WJDWOHSUSA-N -1 2 450.834 4.477 50 10 JICALM O=C([O-])c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4Cl)cc3)C2=O)cc1 ZINC000002988597 194195944 /nfs/dbraw/zinc/19/59/44/194195944.db2.gz BELPSCOKRSWJIS-DEDYPNTBSA-N -1 2 476.872 4.284 50 10 JICALM Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000012514034 526092340 /nfs/dbraw/zinc/09/23/40/526092340.db2.gz FHCKLYUFCPXINB-YBFXNURJSA-N -1 2 463.877 4.112 50 10 JICALM COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000013801190 555621942 /nfs/dbraw/zinc/62/19/42/555621942.db2.gz UHXNRXFZLXNQFI-MOSHPQCFSA-N -1 2 472.453 4.479 50 10 JICALM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000013810402 555625478 /nfs/dbraw/zinc/62/54/78/555625478.db2.gz PLHRJBXKMSMDBB-BOPFTXTBSA-N -1 2 481.258 4.278 50 10 JICALM Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000033313353 525758755 /nfs/dbraw/zinc/75/87/55/525758755.db2.gz WOBFJNUSDBULTB-GHXNOFRVSA-N -1 2 493.697 4.381 50 10 JICALM O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)o2)c1 ZINC000013809826 555624544 /nfs/dbraw/zinc/62/45/44/555624544.db2.gz QIZMCSBSMVZTDR-UVTDQMKNSA-N -1 2 454.797 4.308 50 10 JICALM CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)c1 ZINC000002962339 194182573 /nfs/dbraw/zinc/18/25/73/194182573.db2.gz CTDNPVHZCZBPHT-OEAKJJBVSA-N -1 2 486.480 4.029 50 10 JICALM CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(=O)[O-] ZINC000016226046 520629466 /nfs/dbraw/zinc/62/94/66/520629466.db2.gz VFISXAQMGTXRTA-QPEQYQDCSA-N -1 2 479.272 4.362 50 10 JICALM CC(=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)nn2)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000009060531 554878489 /nfs/dbraw/zinc/87/84/89/554878489.db2.gz WYNWGCBCYLFMKK-KGENOOAVSA-N -1 2 482.953 4.039 50 10 JICALM O=C([O-])c1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000016386216 526358986 /nfs/dbraw/zinc/35/89/86/526358986.db2.gz SQESOAPZUXJITH-LDADJPATSA-N -1 2 480.274 4.445 50 10 JICALM CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)cc1 ZINC000002783190 554342776 /nfs/dbraw/zinc/34/27/76/554342776.db2.gz IRNCXWCSDGNGGD-HZHRSRAPSA-N -1 2 470.481 4.193 50 10 JICALM Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000009265356 555041026 /nfs/dbraw/zinc/04/10/26/555041026.db2.gz NGYFZCXCUSHLJD-NDENLUEZSA-N -1 2 457.486 4.076 50 10 JICALM O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000016246998 526369100 /nfs/dbraw/zinc/36/91/00/526369100.db2.gz JPHSLCXHQAJFPD-NDENLUEZSA-N -1 2 487.424 4.379 50 10 JICALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)c1C ZINC000002777129 554340133 /nfs/dbraw/zinc/34/01/33/554340133.db2.gz SWQDMYVMZGOUHN-HYARGMPZSA-N -1 2 470.481 4.247 50 10 JICALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000013130666 556356192 /nfs/dbraw/zinc/35/61/92/556356192.db2.gz SJUSNSIEIKNHNB-BOPFTXTBSA-N -1 2 450.834 4.273 50 10 JICALM CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc1C(=O)[O-] ZINC000010038286 555604333 /nfs/dbraw/zinc/60/43/33/555604333.db2.gz NALHBSGVCZTNMN-PXLXIMEGSA-N -1 2 486.480 4.029 50 10 JICALM O=C([O-])c1cccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)c1 ZINC000009891801 195015473 /nfs/dbraw/zinc/01/54/73/195015473.db2.gz RRHCWOKMIIRTSK-GZTJUZNOSA-N -1 2 481.258 4.074 50 10 JICALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1C ZINC000002302444 554140059 /nfs/dbraw/zinc/14/00/59/554140059.db2.gz MVUNKNIHXPAKLJ-OEAKJJBVSA-N -1 2 470.481 4.247 50 10 JICALM COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000013799344 555620465 /nfs/dbraw/zinc/62/04/65/555620465.db2.gz TVWYZGDRILTBFI-BKUYFWCQSA-N -1 2 486.480 4.152 50 10 JICALM O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)o1 ZINC000013810557 526395211 /nfs/dbraw/zinc/39/52/11/526395211.db2.gz FPJXRMDDZDEFOV-GZTJUZNOSA-N -1 2 481.258 4.278 50 10 JICALM CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C2=O)cc1 ZINC000009730832 555466724 /nfs/dbraw/zinc/46/67/24/555466724.db2.gz LIQHPWPJJFQZAM-HMAPJEAMSA-N -1 2 471.513 4.330 50 10 JICALM O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc(Cl)c([O-])c(Cl)c1 ZINC000013898327 555644905 /nfs/dbraw/zinc/64/49/05/555644905.db2.gz OFMIVWNZGWAYEX-WZUFQYTHSA-N -1 2 456.079 4.128 50 10 JICALM Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000002975359 194190771 /nfs/dbraw/zinc/19/07/71/194190771.db2.gz XKRQIIFYWDERTH-DJKKODMXSA-N -1 2 481.867 4.251 50 10 JICALM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000002251444 554115523 /nfs/dbraw/zinc/11/55/23/554115523.db2.gz LXQWVLUMFGZEFR-LDADJPATSA-N -1 2 480.860 4.363 50 10 JICALM CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)c1 ZINC000002789039 554345827 /nfs/dbraw/zinc/34/58/27/554345827.db2.gz BOWUNTUMNPGHIU-LDADJPATSA-N -1 2 480.860 4.363 50 10 JICALM Cc1cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)ccc1Br ZINC000009310057 555085563 /nfs/dbraw/zinc/08/55/63/555085563.db2.gz QPPAJVAQIURVFX-WZUFQYTHSA-N -1 2 470.106 4.436 50 10 JICALM Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000009493456 555275472 /nfs/dbraw/zinc/27/54/72/555275472.db2.gz NGYFZCXCUSHLJD-UDWIEESQSA-N -1 2 457.486 4.076 50 10 JICALM Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c([O-])c([N+](=O)[O-])c3)C2=O)c1 ZINC000015723858 555958996 /nfs/dbraw/zinc/95/89/96/555958996.db2.gz IXFPPFLKWVPYBB-AWNIVKPZSA-N -1 2 460.240 4.186 50 10 JICALM Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000009493459 555275509 /nfs/dbraw/zinc/27/55/09/555275509.db2.gz XYUWSZLPYKSYRW-DEDYPNTBSA-N -1 2 457.486 4.076 50 10 JICALM O=C([O-])c1cccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c1 ZINC000001132567 194040138 /nfs/dbraw/zinc/04/01/38/194040138.db2.gz AULHXJHNYAELDO-RVDMUPIBSA-N -1 2 470.268 4.149 50 10 JICALM Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(C(=O)[O-])cc3)o2)C1=O ZINC000009907495 195018118 /nfs/dbraw/zinc/01/81/18/195018118.db2.gz JYVSQHVAIYPPOR-LFIBNONCSA-N -1 2 450.834 4.273 50 10 JICALM CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000016115433 520630028 /nfs/dbraw/zinc/63/00/28/520630028.db2.gz WZFPHEBFNGGVRX-KPENOIPVSA-N -1 2 458.854 4.097 50 10 JICALM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000033321828 526358307 /nfs/dbraw/zinc/35/83/07/526358307.db2.gz NOFNCPBHNIIOQB-BOPFTXTBSA-N -1 2 481.258 4.278 50 10 JICALM O=C([O-])COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000016225921 527617578 /nfs/dbraw/zinc/61/75/78/527617578.db2.gz ZPLICDXSNRRYRP-XYOKQWHBSA-N -1 2 479.670 4.073 50 10 JICALM O=C([O-])c1ccc(-c2ccc(C=C3C(=O)NC(=O)N(c4cccc(F)c4)C3=O)o2)cc1Cl ZINC000017056340 556214421 /nfs/dbraw/zinc/21/44/21/556214421.db2.gz KKQKQYFBKJTKCB-YBEGLDIGSA-N -1 2 454.797 4.308 50 10 JICALM O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000016246786 526368396 /nfs/dbraw/zinc/36/83/96/526368396.db2.gz QSKAFKUWAXSFRR-MOSHPQCFSA-N -1 2 458.426 4.176 50 10 JICALM O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000002285283 554132918 /nfs/dbraw/zinc/13/29/18/554132918.db2.gz NOFNCPBHNIIOQB-GZTJUZNOSA-N -1 2 481.258 4.074 50 10 JICALM Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)o2)cc1C(=O)[O-] ZINC000002984034 554418875 /nfs/dbraw/zinc/41/88/75/554418875.db2.gz ZOWKQBOGHLMMNO-WOJGMQOQSA-N -1 2 495.285 4.382 50 10 JICALM Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000009265366 555041419 /nfs/dbraw/zinc/04/14/19/555041419.db2.gz QFNSXCMUFLNYAU-MOSHPQCFSA-N -1 2 457.486 4.076 50 10 JICALM Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C ZINC000009493455 555275468 /nfs/dbraw/zinc/27/54/68/555275468.db2.gz QFNSXCMUFLNYAU-DEDYPNTBSA-N -1 2 457.486 4.076 50 10 JICALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000002930606 554411379 /nfs/dbraw/zinc/41/13/79/554411379.db2.gz HFQYIZDCGOBWJF-GZTJUZNOSA-N -1 2 450.834 4.273 50 10 JICALM COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000008771897 554671864 /nfs/dbraw/zinc/67/18/64/554671864.db2.gz UHXNRXFZLXNQFI-DEDYPNTBSA-N -1 2 472.453 4.479 50 10 JICALM O=C([O-])c1ccccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000017058858 556214787 /nfs/dbraw/zinc/21/47/87/556214787.db2.gz QDHLCDKOLUXOGD-BOPFTXTBSA-N -1 2 481.258 4.278 50 10 JICALM Cc1c(Cl)cccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C1=O ZINC000016225725 525759653 /nfs/dbraw/zinc/75/96/53/525759653.db2.gz WOBFJNUSDBULTB-KPKJPENVSA-N -1 2 493.697 4.381 50 10 JICALM Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000002726905 554312959 /nfs/dbraw/zinc/31/29/59/554312959.db2.gz MYAUAPKQJAIKIO-LICLKQGHSA-N -1 2 481.867 4.251 50 10 JICALM Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000002727044 554313001 /nfs/dbraw/zinc/31/30/01/554313001.db2.gz FHCKLYUFCPXINB-ODLFYWEKSA-N -1 2 463.877 4.112 50 10 JICALM Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)c1 ZINC000006886424 554560430 /nfs/dbraw/zinc/56/04/30/554560430.db2.gz HFQYIZDCGOBWJF-BOPFTXTBSA-N -1 2 450.834 4.273 50 10 JICALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000017057578 524918444 /nfs/dbraw/zinc/91/84/44/524918444.db2.gz YBEAEJVYDYSFMW-BOPFTXTBSA-N -1 2 450.834 4.477 50 10 JICALM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4F)C3=O)o2)c1 ZINC000015223749 555886064 /nfs/dbraw/zinc/88/60/64/555886064.db2.gz QIZMCSBSMVZTDR-GXDHUFHOSA-N -1 2 454.797 4.104 50 10 JICALM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 ZINC000016977244 556194449 /nfs/dbraw/zinc/19/44/49/556194449.db2.gz RHTMFYITMWCHDU-AUWJEWJLSA-N -1 2 479.272 4.362 50 10 JICALM CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)C1=O ZINC000009934788 195027570 /nfs/dbraw/zinc/02/75/70/195027570.db2.gz NKHBTVCRSUHUPP-XSFVSMFZSA-N -1 2 487.512 4.166 50 10 JICALM O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000016246759 526369486 /nfs/dbraw/zinc/36/94/86/526369486.db2.gz PBEVHCONJYEPGQ-MOSHPQCFSA-N -1 2 487.424 4.379 50 10 JICALM O=C1N=C([O-])/C(=C/c2cn(-c3ccccc3)nc2-c2cc3c(ccc4ccccc43)oc2=O)C(=O)N1 ZINC000001178200 553927347 /nfs/dbraw/zinc/92/73/47/553927347.db2.gz ZRZQOBHMUJPHOI-UHFFFAOYSA-N -1 2 476.448 4.389 50 10 JICALM Cc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000014010770 555670314 /nfs/dbraw/zinc/67/03/14/555670314.db2.gz CCJUUFMJKWFXJP-VXLYETTFSA-N -1 2 473.441 4.028 50 10 JICALM Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4)c(C(=O)[O-])c3)C2=O)cc1C ZINC000002810521 554360168 /nfs/dbraw/zinc/36/01/68/554360168.db2.gz HFEMBOIBQSTMLH-HYARGMPZSA-N -1 2 470.481 4.247 50 10 JICALM CC[NH+](CC)c1ccc(NN=C2C(=O)c3c(O)cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1 ZINC000254624185 570106038 /nfs/dbraw/zinc/10/60/38/570106038.db2.gz OTSPYZDKVBQITH-UHFFFAOYSA-N -1 2 495.535 4.006 50 10 JICALM O=C([O-])c1ccc(N2C(=O)NC(=O)/C(=C\c3ccccc3OCc3ccccc3Cl)C2=O)cc1 ZINC000002990916 194196491 /nfs/dbraw/zinc/19/64/91/194196491.db2.gz WXAAQMQCTYZKOD-CPNJWEJPSA-N -1 2 476.872 4.284 50 10 JICALM CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000002994476 194197715 /nfs/dbraw/zinc/19/77/15/194197715.db2.gz GYNWWNQVDJSHBY-PXLXIMEGSA-N -1 2 470.481 4.193 50 10 JICALM O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Br)c1 ZINC000009891803 195015493 /nfs/dbraw/zinc/01/54/93/195015493.db2.gz AUKUKZUXYJIACZ-VZUCSPMQSA-N -1 2 456.079 4.128 50 10 JICALM Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)o1 ZINC000002972571 194189525 /nfs/dbraw/zinc/18/95/25/194189525.db2.gz OMXNLZMTGCPABS-WOJGMQOQSA-N -1 2 495.285 4.382 50 10 JICALM CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])c(Cl)c4)o3)C2=O)cc1 ZINC000022135430 555880868 /nfs/dbraw/zinc/88/08/68/555880868.db2.gz LXQWVLUMFGZEFR-PDGQHHTCSA-N -1 2 480.860 4.363 50 10 JICALM CSc1nnc(-c2cc(Br)ccc2NC=C2C(C)=NN(c3ccccc3)C2=O)c(=O)[n-]1 ZINC000100381460 569758359 /nfs/dbraw/zinc/75/83/59/569758359.db2.gz RJBJDIJUTRXQBQ-LFIBNONCSA-N -1 2 497.378 4.447 50 10 JICALM CSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000100381460 569758360 /nfs/dbraw/zinc/75/83/60/569758360.db2.gz RJBJDIJUTRXQBQ-LFIBNONCSA-N -1 2 497.378 4.447 50 10 JICALM