smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c1 ZINC000001176796 132238451 /nfs/dbraw/zinc/23/84/51/132238451.db2.gz ZPBYEEWNKLKCIX-OQLLNIDSSA-N -1 0 431.242 3.133 50 10 IGCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1O ZINC000001195767 132239266 /nfs/dbraw/zinc/23/92/66/132239266.db2.gz GHWTXVDZEMMKFL-RIYZIHGNSA-N -1 0 431.242 3.138 50 10 IGCARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000001201633 132239393 /nfs/dbraw/zinc/23/93/93/132239393.db2.gz VMQOJKSDXGQCDT-OQLLNIDSSA-N -1 0 444.440 3.058 50 10 IGCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 ZINC000006499408 132277478 /nfs/dbraw/zinc/27/74/78/132277478.db2.gz NHIXQANQMAUDNU-JXAWBTAJSA-N -1 0 438.484 3.129 50 10 IGCARM CCc1ccc(N2C(=O)/C(=C\c3cn(CC(=O)OC)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000009311339 132313349 /nfs/dbraw/zinc/31/33/49/132313349.db2.gz CSPWUBBQZQEPHK-UNOMPAQXSA-N -1 0 447.516 3.208 50 10 IGCARM COc1ccc(OC)c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000013893000 132355249 /nfs/dbraw/zinc/35/52/49/132355249.db2.gz MRXXRXLDXFMDBN-GDNBJRDFSA-N -1 0 431.242 3.133 50 10 IGCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)cc1 ZINC000001162544 536183848 /nfs/dbraw/zinc/18/38/48/536183848.db2.gz RHMWGUWMALKDAZ-VGOFMYFVSA-N -1 0 443.253 3.407 50 10 IGCARM COc1cccc([C@H]2Nc3ccccc3C(=O)N2[N-]S(=O)(=O)c2ccc(C)cc2)c1O ZINC000001033163 555606491 /nfs/dbraw/zinc/60/64/91/555606491.db2.gz YLNNRUNZBCDRKW-NRFANRHFSA-N -1 0 439.493 3.169 50 10 IGCARM COc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)[O-])cc3C2=O)c1 ZINC000009436131 556291894 /nfs/dbraw/zinc/29/18/94/556291894.db2.gz QSHSDHPWYDVCMF-UHFFFAOYSA-N -1 0 432.388 3.152 50 10 IGCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000015012463 556483772 /nfs/dbraw/zinc/48/37/72/556483772.db2.gz UEXNFUUNSUZXAX-DHDCSXOGSA-N -1 0 431.242 3.133 50 10 IGCARM COc1cc(OC)c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(OC)c1 ZINC000015659361 556541338 /nfs/dbraw/zinc/54/13/38/556541338.db2.gz KKMJUBPYLINABS-GDNBJRDFSA-N -1 0 432.885 3.197 50 10 IGCARM CCn1ncc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1C ZINC000017098988 556664023 /nfs/dbraw/zinc/66/40/23/556664023.db2.gz MADGKHQUOLECJI-UHFFFAOYSA-N -1 0 434.543 3.121 50 10 IGCARM COc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000026771390 557247742 /nfs/dbraw/zinc/24/77/42/557247742.db2.gz XHPSEBDNLZLFMA-YBEGLDIGSA-N -1 0 428.491 3.233 50 10 IGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C(=O)N4CCCCC4)cc3)C2=O)c1 ZINC000101350797 557280135 /nfs/dbraw/zinc/28/01/35/557280135.db2.gz LOTVEVVASCNGNS-HMMYKYKNSA-N -1 0 432.480 3.200 50 10 IGCARM O=C([O-])c1cc(NC(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)ccc1O ZINC000001825644 562924829 /nfs/dbraw/zinc/92/48/29/562924829.db2.gz LBLMAQXNQCNDRL-ZROIWOOFSA-N -1 0 434.520 3.382 50 10 IGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000001225661 568742976 /nfs/dbraw/zinc/74/29/76/568742976.db2.gz HMEWQUJGANVPQX-NTEUORMPSA-N -1 0 431.242 3.133 50 10 IGCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1O ZINC000001838611 568916419 /nfs/dbraw/zinc/91/64/19/568916419.db2.gz GLXGWPHVTUZBAE-XNTDXEJSSA-N -1 0 432.479 3.304 50 10 IGCARM Cc1ccc(F)c(S(=O)(=O)[N-]c2cccc(N(CC(N)=O)Cc3ccccc3)c2)c1 ZINC000170617481 569147333 /nfs/dbraw/zinc/14/73/33/569147333.db2.gz JUVUJULIZPRISC-UHFFFAOYSA-N -1 0 427.501 3.427 50 10 IGCARM Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C1\SC(=S)N(CC(=O)[O-])C1=O ZINC000013262464 569154780 /nfs/dbraw/zinc/15/47/80/569154780.db2.gz GBNCEHYVGSUXEO-MLPAPPSSSA-N -1 0 425.894 3.318 50 10 IGCARM Nc1c(Br)cc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1Br ZINC000002267590 569216269 /nfs/dbraw/zinc/21/62/69/569216269.db2.gz SVGJKHICPSJVLL-UHFFFAOYSA-N -1 0 440.047 3.293 50 10 IGCARM CC[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000002395906 569298334 /nfs/dbraw/zinc/29/83/34/569298334.db2.gz WOKBVVULXVMIPK-XSLGSPGOSA-N -1 0 430.508 3.284 50 10 IGCARM CC[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O ZINC000002395908 569298365 /nfs/dbraw/zinc/29/83/65/569298365.db2.gz WOKBVVULXVMIPK-SRMPHAGFSA-N -1 0 430.508 3.284 50 10 IGCARM COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C\c3c[nH]c4cc(F)ccc34)C2=O)cc1OC ZINC000009184429 569509911 /nfs/dbraw/zinc/50/99/11/569509911.db2.gz BLGHUPAKLIXKNX-LICLKQGHSA-N -1 0 437.427 3.029 50 10 IGCARM CC(=O)Nc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009355096 569525147 /nfs/dbraw/zinc/52/51/47/569525147.db2.gz GPJYKFCFUWMACU-YBEGLDIGSA-N -1 0 432.358 3.243 50 10 IGCARM COc1cc(/C=C2\SC(=S)N([C@@H](CC(C)C)C(=O)[O-])C2=O)cc(OC)c1OC ZINC000009972480 569576390 /nfs/dbraw/zinc/57/63/90/569576390.db2.gz ZAFBUGDTNJRAKG-ZENNRRHLSA-N -1 0 425.528 3.413 50 10 IGCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001195277 132239285 /nfs/dbraw/zinc/23/92/85/132239285.db2.gz NCAOIHINBQEIOR-RIYZIHGNSA-N -1 0 445.269 3.441 50 10 IGCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000001206354 132239705 /nfs/dbraw/zinc/23/97/05/132239705.db2.gz CPFFRPBKWYWOSY-RIYZIHGNSA-N -1 0 445.269 3.441 50 10 IGCARM COc1cccc(N2C(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)[N-]C2=S)c1 ZINC000002820540 132257457 /nfs/dbraw/zinc/25/74/57/132257457.db2.gz VGZZJVJZTWQBMZ-WLRTZDKTSA-N -1 0 427.394 3.004 50 10 IGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000009264424 132311696 /nfs/dbraw/zinc/31/16/96/132311696.db2.gz UWBWOZGVDHPVJF-UYRXBGFRSA-N -1 0 432.392 3.061 50 10 IGCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000009311432 132313291 /nfs/dbraw/zinc/31/32/91/132313291.db2.gz MNKPVBQBPSHEPR-QPEQYQDCSA-N -1 0 431.267 3.009 50 10 IGCARM CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)o2)cc1 ZINC000015800091 521458891 /nfs/dbraw/zinc/45/88/91/521458891.db2.gz QDBXWSNQISNTCA-PDGQHHTCSA-N -1 0 434.404 3.378 50 10 IGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(OC)c1 ZINC000001211478 536598173 /nfs/dbraw/zinc/59/81/73/536598173.db2.gz BOCKDTRKUYBPDS-OQLLNIDSSA-N -1 0 445.269 3.441 50 10 IGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000009089750 536659458 /nfs/dbraw/zinc/65/94/58/536659458.db2.gz OVHBMFIKTGOILG-QNGOZBTKSA-N -1 0 430.464 3.423 50 10 IGCARM O=C([O-])CN1C(=O)/C(=C2/C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC1=S ZINC000001801831 555717211 /nfs/dbraw/zinc/71/72/11/555717211.db2.gz KDEIAMJZNUSFEY-MSUUIHNZSA-N -1 0 428.466 3.029 50 10 IGCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccco3)SC2=S)ccc1O ZINC000013576271 556526259 /nfs/dbraw/zinc/52/62/59/556526259.db2.gz PARVTVQXBLQFHQ-GDNBJRDFSA-N -1 0 432.479 3.304 50 10 IGCARM CC(=O)Nc1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000100796721 556675078 /nfs/dbraw/zinc/67/50/78/556675078.db2.gz GPJYKFCFUWMACU-MHWRWJLKSA-N -1 0 432.358 3.243 50 10 IGCARM COc1cc(/C=C2/SC(=S)N([C@@H](CCSC)C(=O)[O-])C2=O)cc(OC)c1OC ZINC000034377604 556825414 /nfs/dbraw/zinc/82/54/14/556825414.db2.gz TWGMELWOBSUZKQ-LUHPIMIVSA-N -1 0 443.568 3.120 50 10 IGCARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)c1 ZINC000008564379 557278743 /nfs/dbraw/zinc/27/87/43/557278743.db2.gz OFGMYSJZVORGAY-ZSOIEALJSA-N -1 0 431.242 3.133 50 10 IGCARM CCCC[C@@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000100164108 557339751 /nfs/dbraw/zinc/33/97/51/557339751.db2.gz METDVBGCJZJYDU-MNTXUITRSA-N -1 0 431.533 3.375 50 10 IGCARM CCN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1 ZINC000013603140 557380556 /nfs/dbraw/zinc/38/05/56/557380556.db2.gz WHQUQPFCGZWLPX-ATVHPVEESA-N -1 0 447.276 3.209 50 10 IGCARM O=S(=O)([N-]c1cccc(-c2nnc3n2CCCCC3)c1)c1cccc2nsnc21 ZINC000019078863 568639004 /nfs/dbraw/zinc/63/90/04/568639004.db2.gz SFTOGZWGIFXBRA-UHFFFAOYSA-N -1 0 426.527 3.477 50 10 IGCARM CCCC[C@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000006635905 568942044 /nfs/dbraw/zinc/94/20/44/568942044.db2.gz METDVBGCJZJYDU-AWZALFRUSA-N -1 0 431.533 3.375 50 10 IGCARM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1O ZINC000009216090 569512074 /nfs/dbraw/zinc/51/20/74/569512074.db2.gz CTDDCMQIYIVAJZ-CHHVJCJISA-N -1 0 432.454 3.069 50 10 IGCARM CCN1C(=O)[N-]C(=O)/C(=C/c2cn(CCOc3ccccc3OC)c3ccccc23)C1=O ZINC000009805604 569568770 /nfs/dbraw/zinc/56/87/70/569568770.db2.gz KDBKZTYNTTWZHJ-JXAWBTAJSA-N -1 0 433.464 3.211 50 10 IGCARM COc1cc(/C=C2\SC(=S)N([C@H](CC(C)C)C(=O)[O-])C2=O)cc(OC)c1OC ZINC000009972483 569576399 /nfs/dbraw/zinc/57/63/99/569576399.db2.gz ZAFBUGDTNJRAKG-CDCQXCROSA-N -1 0 425.528 3.413 50 10 IGCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)OC)c3ccccc23)C1=O ZINC000009310218 132231555 /nfs/dbraw/zinc/23/15/55/132231555.db2.gz LJMXGPXVUYJHSB-PDGQHHTCSA-N -1 0 431.448 3.043 50 10 IGCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)c1 ZINC000006768141 132278952 /nfs/dbraw/zinc/27/89/52/132278952.db2.gz XRIHBIVNTBDFKX-NSIKDUERSA-N -1 0 443.253 3.461 50 10 IGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N4CCOCC4)c(Cl)c3)C2=O)c1 ZINC000009308284 132313175 /nfs/dbraw/zinc/31/31/75/132313175.db2.gz FZCWKRJOLGYDIF-GHRIWEEISA-N -1 0 440.887 3.064 50 10 IGCARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1OC ZINC000001079050 522018266 /nfs/dbraw/zinc/01/82/66/522018266.db2.gz ZLFSSOHAVDAJII-MDWZMJQESA-N -1 0 431.242 3.133 50 10 IGCARM CCOC(=O)COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000001160728 535699305 /nfs/dbraw/zinc/69/93/05/535699305.db2.gz NXHITXBJDVBEIN-YBEGLDIGSA-N -1 0 442.855 3.257 50 10 IGCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(OC)c1 ZINC000013371388 536596836 /nfs/dbraw/zinc/59/68/36/536596836.db2.gz HDSXYQPPFWRCCK-OVCLIPMQSA-N -1 0 431.242 3.133 50 10 IGCARM COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Cl)C(=O)[N-]C2=S)cc1 ZINC000009934880 536657346 /nfs/dbraw/zinc/65/73/46/536657346.db2.gz IALJDDFXVREYGJ-RIYZIHGNSA-N -1 0 432.885 3.197 50 10 IGCARM COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C\c3c(C)[nH]c4ccccc34)C2=O)cc1OC ZINC000001138367 555648071 /nfs/dbraw/zinc/64/80/71/555648071.db2.gz QAZXQZJJVRLMQG-QGOAFFKASA-N -1 0 433.464 3.198 50 10 IGCARM CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)SC1=S ZINC000002799333 555823789 /nfs/dbraw/zinc/82/37/89/555823789.db2.gz WYPPTOKKOUFWFE-XGICHPGQSA-N -1 0 432.317 3.142 50 10 IGCARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1 ZINC000008396646 556163613 /nfs/dbraw/zinc/16/36/13/556163613.db2.gz JJNWENYAMZPZOP-UHFFFAOYSA-N -1 0 435.457 3.440 50 10 IGCARM O=C([O-])c1cc(Cl)ccc1NC(=O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O ZINC000009189855 556252692 /nfs/dbraw/zinc/25/26/92/556252692.db2.gz YCODSNVKIMQNTO-CYBMUJFWSA-N -1 0 428.828 3.066 50 10 IGCARM COC(=O)c1[nH]c2ccc(F)cc2c1/C=C1/SC(=S)N([C@@H](C(=O)[O-])C(C)C)C1=O ZINC000013693023 556282575 /nfs/dbraw/zinc/28/25/75/556282575.db2.gz RKKCCQOYZLVTNZ-MYWXAZLQSA-N -1 0 436.486 3.404 50 10 IGCARM O=C([O-])/C=C1\SC(N2N=C(c3ccc4ccccc4c3)C[C@]2(O)C(F)(F)F)=NC1=O ZINC000004501931 556358566 /nfs/dbraw/zinc/35/85/66/556358566.db2.gz FVZSQQXRFWWFKS-PIJNTSGSSA-N -1 0 435.383 3.098 50 10 IGCARM O=C([O-])C1CCN(C(=O)CCCCCN2C(=O)/C(=C\c3ccco3)SC2=S)CC1 ZINC000013572351 556522813 /nfs/dbraw/zinc/52/28/13/556522813.db2.gz WQIPLPXKRJNJCI-DTQAZKPQSA-N -1 0 436.555 3.364 50 10 IGCARM O=C([O-])c1cc(NC(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)ccc1O ZINC000013576233 556525889 /nfs/dbraw/zinc/52/58/89/556525889.db2.gz LJPDNGLTOJRRMX-CHHVJCJISA-N -1 0 432.454 3.069 50 10 IGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(=O)c1cccc2ccccc21 ZINC000001219804 557120453 /nfs/dbraw/zinc/12/04/53/557120453.db2.gz LOKBMESXRNOSRO-UHFFFAOYSA-N -1 0 430.416 3.207 50 10 IGCARM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000018222872 557252955 /nfs/dbraw/zinc/25/29/55/557252955.db2.gz AJUATOOKNBPPJA-KGENOOAVSA-N -1 0 439.468 3.364 50 10 IGCARM O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000101268501 557268670 /nfs/dbraw/zinc/26/86/70/557268670.db2.gz HQWNBACGCVMXBM-UHFFFAOYSA-N -1 0 449.510 3.000 50 10 IGCARM COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000008753836 569473739 /nfs/dbraw/zinc/47/37/39/569473739.db2.gz MTGORLYFDVLCJU-SXGWCWSVSA-N -1 0 428.491 3.233 50 10 IGCARM CCc1ccccc1N1C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)C(=O)[N-]C1=S ZINC000009355023 569525139 /nfs/dbraw/zinc/52/51/39/569525139.db2.gz JCVIUKBLFXSSIP-PDGQHHTCSA-N -1 0 447.516 3.208 50 10 IGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000009514096 569543139 /nfs/dbraw/zinc/54/31/39/569543139.db2.gz NBPBFCDYTXUWBE-UHFFFAOYSA-N -1 0 438.480 3.200 50 10 IGCARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=O)N(Cc2cccs2)C1=O ZINC000001153343 132237681 /nfs/dbraw/zinc/23/76/81/132237681.db2.gz VUJJROIHZYNHNT-GZTJUZNOSA-N -1 0 427.482 3.096 50 10 IGCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1ccco1 ZINC000001182251 132238876 /nfs/dbraw/zinc/23/88/76/132238876.db2.gz 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O=C1CC(N2C(=O)C(=CC=Cc3ccccc3)SC2=S)=C([O-])N1c1ccc(O)cc1 ZINC000001304572 568779268 /nfs/dbraw/zinc/77/92/68/568779268.db2.gz LYJMYSXTWCCKND-UCCYEOCQSA-N -1 0 436.514 3.482 50 10 IGCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)o3)C2=O)c1C ZINC000001211097 132239857 /nfs/dbraw/zinc/23/98/57/132239857.db2.gz XVZPHACEBZYPRM-XYOKQWHBSA-N -1 0 436.205 3.167 50 10 IGCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(N(C)C)cc3)C2=O)cc1 ZINC000002247667 132249969 /nfs/dbraw/zinc/24/99/69/132249969.db2.gz OVHBMFIKTGOILG-RCCKNPSSSA-N -1 0 430.464 3.218 50 10 IGCARM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000008691033 132290860 /nfs/dbraw/zinc/29/08/60/132290860.db2.gz JMHSEWVRMMTIMI-LDETYFQJSA-N -1 0 441.491 3.433 50 10 IGCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000012662320 519668283 /nfs/dbraw/zinc/66/82/83/519668283.db2.gz AYVXNCBPBUNVNJ-UYRXBGFRSA-N -1 0 444.491 3.130 50 10 IGCARM CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NNc2ccc(C(=O)[O-])cc2)c1 ZINC000016190918 520793930 /nfs/dbraw/zinc/79/39/30/520793930.db2.gz HCAGIPRCQJMQEO-UHFFFAOYSA-N -1 0 436.559 3.037 50 10 IGCARM CSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1[O-])N(C(C)=O)c1ccccc1-2 ZINC000012379460 526229612 /nfs/dbraw/zinc/22/96/12/526229612.db2.gz DKHREBRNMGRAAD-SFHVURJKSA-N -1 0 425.426 3.318 50 10 IGCARM COc1ccc(N2C(=O)C(=Cc3c(OC)cc(OC)cc3OC)C(=O)[N-]C2=S)cc1 ZINC000001252229 536657025 /nfs/dbraw/zinc/65/70/25/536657025.db2.gz NALIMJDQKPSAIJ-LFIBNONCSA-N -1 0 428.466 3.393 50 10 IGCARM O=C([O-])COc1ccccc1/C=C1/SC(=S)N(c2ccc3c(c2)OCCO3)C1=O ZINC000001255226 555687823 /nfs/dbraw/zinc/68/78/23/555687823.db2.gz CVDUYBJVRSOJKM-RQZCQDPDSA-N -1 0 429.475 3.327 50 10 IGCARM CCOC(=O)c1ccccc1NC=C1C(=O)[N-]C(=O)N(Cc2ccccc2Cl)C1=O ZINC000002828545 555831626 /nfs/dbraw/zinc/83/16/26/555831626.db2.gz IMCGXULGNKIPRG-RVDMUPIBSA-N -1 0 427.844 3.091 50 10 IGCARM CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000006023548 556072566 /nfs/dbraw/zinc/07/25/66/556072566.db2.gz ZUMZXEVHBYNITP-INIZCTEOSA-N -1 0 445.415 3.360 50 10 IGCARM CCCN1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2C1=O ZINC000008417570 556167766 /nfs/dbraw/zinc/16/77/66/556167766.db2.gz RRJVXQHKUQSYGY-UHFFFAOYSA-N -1 0 431.242 3.406 50 10 IGCARM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000009323467 556281405 /nfs/dbraw/zinc/28/14/05/556281405.db2.gz KXVPFDCPQAKGOE-XDHOZWIPSA-N -1 0 445.431 3.485 50 10 IGCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)o2)cc1 ZINC000016212640 556590955 /nfs/dbraw/zinc/59/09/55/556590955.db2.gz XGNVNSLQWQABCB-CPNJWEJPSA-N -1 0 430.416 3.395 50 10 IGCARM O=C([N-]N1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1[N+](=O)[O-] ZINC000033657320 556618997 /nfs/dbraw/zinc/61/89/97/556618997.db2.gz ZVTWYJVNZABIMP-NTEUORMPSA-N -1 0 430.423 3.049 50 10 IGCARM CCCCCCN1C(=O)[N-]C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000102525599 557353147 /nfs/dbraw/zinc/35/31/47/557353147.db2.gz 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10 IGCARM Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)c1ccccc1 ZINC000009116894 569502976 /nfs/dbraw/zinc/50/29/76/569502976.db2.gz IVYYXOQPKBVCMV-UHFFFAOYSA-N -1 0 425.491 3.096 50 10 IGCARM C[C@@H](C(=O)Nc1ccc(O)cc1C(=O)[O-])N1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000009215828 569512018 /nfs/dbraw/zinc/51/20/18/569512018.db2.gz HXYLFWKNQZKYSC-UJFYRASASA-N -1 0 428.491 3.319 50 10 IGCARM O=C([O-])CCCCCN1C(=O)/C(=C\c2cc3cc4c(cc3[nH]c2=O)OCO4)SC1=S ZINC000009419446 569532529 /nfs/dbraw/zinc/53/25/29/569532529.db2.gz CHYVVHRXBWZFDI-LZYBPNLTSA-N -1 0 446.506 3.103 50 10 IGCARM O=C([O-])c1cc(NC(=O)CCN2C(=O)/C(=C\C=C\c3ccco3)SC2=S)ccc1O ZINC000009429032 569533618 /nfs/dbraw/zinc/53/36/18/569533618.db2.gz VSAWFCQWAJWBBI-TZWKYVIBSA-N -1 0 444.490 3.470 50 10 IGCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1O ZINC000009430056 569533914 /nfs/dbraw/zinc/53/39/14/569533914.db2.gz QGPTUDRQPJPJPE-YBEGLDIGSA-N -1 0 428.491 3.320 50 10 IGCARM COc1cc(OC)c(OC)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000013648064 132352408 /nfs/dbraw/zinc/35/24/08/132352408.db2.gz KLFPUQDSVWYCRI-VGOFMYFVSA-N -1 0 430.844 3.341 50 10 IGCARM COc1cc(/C=C2\C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCC(=O)[O-] ZINC000034808259 521957419 /nfs/dbraw/zinc/95/74/19/521957419.db2.gz AXDOBMHWCWLCJF-RLOMILPJSA-N -1 0 435.461 3.463 50 10 IGCARM COc1ccc(N(C(C)=O)c2nc(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)cs2)cc1 ZINC000012765819 524338043 /nfs/dbraw/zinc/33/80/43/524338043.db2.gz IVVOAQWJCJRWFT-AUWJEWJLSA-N -1 0 449.535 3.122 50 10 IGCARM CCOC(=O)COc1ccccc1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013809891 535698754 /nfs/dbraw/zinc/69/87/54/535698754.db2.gz RRHFKBWSKAQWDV-WJDWOHSUSA-N -1 0 428.828 3.153 50 10 IGCARM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O ZINC000009287835 556272486 /nfs/dbraw/zinc/27/24/86/556272486.db2.gz PZNCKNKFEIQCTQ-UHFFFAOYSA-N -1 0 435.823 3.482 50 10 IGCARM COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)cc1 ZINC000015012123 556483794 /nfs/dbraw/zinc/48/37/94/556483794.db2.gz ADIWZKRPMXKSFC-MHWRWJLKSA-N -1 0 429.475 3.200 50 10 IGCARM COc1ccccc1/C=C1\SC(=S)N(CCCC(=O)N2CCCC[C@H]2C(=O)[O-])C1=O ZINC000013576180 556525881 /nfs/dbraw/zinc/52/58/81/556525881.db2.gz CSTRTHXJMQDGFF-SUCHYCSPSA-N -1 0 448.566 3.142 50 10 IGCARM CCc1cccc2c(C=C3C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)cn(CC(N)=O)c21 ZINC000059087166 556794566 /nfs/dbraw/zinc/79/45/66/556794566.db2.gz AWGUSPYPAXYQQX-YBFXNURJSA-N -1 0 430.464 3.191 50 10 IGCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102762279 557385190 /nfs/dbraw/zinc/38/51/90/557385190.db2.gz VDEZKUQXZXNLAT-PWRODBHTSA-N -1 0 447.403 3.057 50 10 IGCARM C[C@@H](C(=O)Nc1ccc(O)cc1C(=O)[O-])N1C(=O)/C(=C\c2cccs2)SC1=S ZINC000009430136 562970635 /nfs/dbraw/zinc/97/06/35/562970635.db2.gz KDRHPXARYADUMY-PFMRQGHBSA-N -1 0 434.520 3.380 50 10 IGCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000001120439 568661355 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CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000006492068 556091640 /nfs/dbraw/zinc/09/16/40/556091640.db2.gz JAJSSXIMWORSTL-UYRXBGFRSA-N -1 0 447.403 3.493 50 10 IGCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)c(O)c1 ZINC000013774050 556306655 /nfs/dbraw/zinc/30/66/55/556306655.db2.gz WNACDFXHAPCNNI-UYRXBGFRSA-N -1 0 425.460 3.082 50 10 IGCARM C[C@@H](C(=O)Nc1ccc(O)cc1C(=O)[O-])N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000013573306 556523819 /nfs/dbraw/zinc/52/38/19/556523819.db2.gz OQBKMAFFLQXVTF-MDKXCRPYSA-N -1 0 446.481 3.458 50 10 IGCARM O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C/C=C/c2ccco2)SC1=S ZINC000013574593 556524633 /nfs/dbraw/zinc/52/46/33/556524633.db2.gz GVUAKSRWQJRMBR-QOSQHLEFSA-N -1 0 444.490 3.470 50 10 IGCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000000852829 556721990 /nfs/dbraw/zinc/72/19/90/556721990.db2.gz IGJRLZQHZGJYBV-VGOFMYFVSA-N -1 0 432.885 3.284 50 10 IGCARM 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10 IGCARM O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(O)ccc1Br ZINC000013898499 556330400 /nfs/dbraw/zinc/33/04/00/556330400.db2.gz OHLCNLJFNRWILR-QPEQYQDCSA-N -1 0 438.075 3.379 50 10 IGCARM O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000013574589 556524685 /nfs/dbraw/zinc/52/46/85/556524685.db2.gz LQSNHDNGDSWSRF-SXGWCWSVSA-N -1 0 446.481 3.460 50 10 IGCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1O ZINC000015659902 556541612 /nfs/dbraw/zinc/54/16/12/556541612.db2.gz RLKYWCSIOPUTBW-WMZJFQQLSA-N -1 0 441.640 3.417 50 10 IGCARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=S)N(c2ccc(F)cc2)C1=O ZINC000033314325 557099008 /nfs/dbraw/zinc/09/90/08/557099008.db2.gz PGNSHBFWHWPBRK-PDGQHHTCSA-N -1 0 441.484 3.343 50 10 IGCARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=O)N(Cc2cccs2)C1=O ZINC000033314283 557099043 /nfs/dbraw/zinc/09/90/43/557099043.db2.gz VUJJROIHZYNHNT-BOPFTXTBSA-N -1 0 427.482 3.096 50 10 IGCARM CC(C)(C)SCCNC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000100079298 557240237 /nfs/dbraw/zinc/24/02/37/557240237.db2.gz SCMJJPIFQPUJHZ-RAXLEYEMSA-N -1 0 426.336 3.037 50 10 IGCARM Cn1c(=O)c(C2=NNC(=O)C2=CNc2cc(Cl)ccc2Cl)c([O-])c2ccccc21 ZINC000100261022 557256025 /nfs/dbraw/zinc/25/60/25/557256025.db2.gz JXPPXCYFENELFJ-XFXZXTDPSA-N -1 0 429.263 3.381 50 10 IGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl ZINC000104801246 557462241 /nfs/dbraw/zinc/46/22/41/557462241.db2.gz FKFRDFKAPAEBLA-AQTBWJFISA-N -1 0 440.887 3.064 50 10 IGCARM COc1ccc2c3ccc(OCC(=O)NCC4CCC(C(=O)[O-])CC4)cc3oc(=O)c2c1 ZINC000002131097 562925943 /nfs/dbraw/zinc/92/59/43/562925943.db2.gz MQGHBBGWYHTZHS-UHFFFAOYSA-N -1 0 439.464 3.341 50 10 IGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1C ZINC000001169259 568683716 /nfs/dbraw/zinc/68/37/16/568683716.db2.gz YJHSQTXOTWMRGR-UHFFFAOYSA-N -1 0 445.269 3.095 50 10 IGCARM O=C([N-]N1C(=O)/C(=C/c2nc3ccccc3[nH]2)SC1=S)c1ccccc1[N+](=O)[O-] ZINC000008765561 569474719 /nfs/dbraw/zinc/47/47/19/569474719.db2.gz 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ZINC000001197774 568736741 /nfs/dbraw/zinc/73/67/41/568736741.db2.gz IDBBSKKQAKOKCL-GZTJUZNOSA-N -1 0 430.302 3.462 50 10 IGCARM COc1cc(NC=C2N=C(c3ccccc3Br)OC2=O)c(C(=O)[O-])cc1OC ZINC000001513312 568839383 /nfs/dbraw/zinc/83/93/83/568839383.db2.gz KDBYRODDYTYRLF-NTEUORMPSA-N -1 0 447.241 3.421 50 10 IGCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccco3)SC2=S)cc1O ZINC000001838612 568916302 /nfs/dbraw/zinc/91/63/02/568916302.db2.gz GLXGWPHVTUZBAE-GDNBJRDFSA-N -1 0 432.479 3.304 50 10 IGCARM CC1=NN(c2ccc(Br)cc2C)C(=O)C1=CNc1ccc2c(c1)C(=O)NC2=O ZINC000095471606 569372045 /nfs/dbraw/zinc/37/20/45/569372045.db2.gz RLOOQTNLXUKURQ-SXGWCWSVSA-N -1 0 439.269 3.360 50 10 IGCARM O=C([O-])CN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)SC1=S ZINC000009704927 569561496 /nfs/dbraw/zinc/56/14/96/569561496.db2.gz RPJFYLXGCBTESX-SXGWCWSVSA-N -1 0 446.481 3.129 50 10 IGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000001195303 132239280 /nfs/dbraw/zinc/23/92/80/132239280.db2.gz 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COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000001203359 536598276 /nfs/dbraw/zinc/59/82/76/536598276.db2.gz HEANTMCCJAQCFA-RIYZIHGNSA-N -1 0 431.242 3.133 50 10 IGCARM O=C([O-])c1cc(O)ccc1NC(=O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000013574377 556524670 /nfs/dbraw/zinc/52/46/70/556524670.db2.gz KAQPOPBWGHTETI-VIZOYTHASA-N -1 0 432.454 3.069 50 10 IGCARM C[C@@H](C(=O)Nc1ccc(C(=O)[O-])c(O)c1)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000013575987 556525866 /nfs/dbraw/zinc/52/58/66/556525866.db2.gz RJCVPQHVBCEWDD-SYEOYNTFSA-N -1 0 446.481 3.458 50 10 IGCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1nnc(-c2ccccc2)s1 ZINC000034240675 556809376 /nfs/dbraw/zinc/80/93/76/556809376.db2.gz OLYISEHSXNEOOC-UVTDQMKNSA-N -1 0 425.857 3.437 50 10 IGCARM COc1cccc(/C=C2/SC(=S)N(CC(=O)Nc3ccccc3C(=O)[O-])C2=O)c1 ZINC000001792615 568908037 /nfs/dbraw/zinc/90/80/37/568908037.db2.gz LGHVMFUCAOULIU-MHWRWJLKSA-N -1 0 428.491 3.233 50 10 IGCARM CCCC[C@@H](CC)COCCCNC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000006635842 568942032 /nfs/dbraw/zinc/94/20/32/568942032.db2.gz METDVBGCJZJYDU-FABDANFUSA-N -1 0 431.533 3.375 50 10 IGCARM COc1ccc(-c2cc3ccc([O-])c(C[NH+]4CCC(C(=O)[O-])CC4)c3oc2=O)cc1OC ZINC000094993373 569355883 /nfs/dbraw/zinc/35/58/83/569355883.db2.gz IWQNYWHYCUUWIH-UHFFFAOYSA-N -1 0 439.464 3.479 50 10 IGCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1Oc1ncccc1[N+](=O)[O-] ZINC000009310628 569521773 /nfs/dbraw/zinc/52/17/73/569521773.db2.gz MIANOHNLPMKIKL-RIYZIHGNSA-N -1 0 447.450 3.077 50 10 IGCARM COc1cccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1OC ZINC000001184324 132238873 /nfs/dbraw/zinc/23/88/73/132238873.db2.gz JDCJNEXJJAGVLA-UVTDQMKNSA-N -1 0 447.310 3.298 50 10 IGCARM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNC[C@@]3(C)C[C@@H](O)CC(C)(C)C3)C2=O)c(C)c1 ZINC000005577630 132275550 /nfs/dbraw/zinc/27/55/50/132275550.db2.gz PDEHXAAANCOGQN-HGUXVYHRSA-N -1 0 427.545 3.245 50 10 IGCARM COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cccnc3)c2C)C(=O)[N-]C1=S ZINC000008430310 132281731 /nfs/dbraw/zinc/28/17/31/132281731.db2.gz BNCKEZZTVLWPMG-LDADJPATSA-N -1 0 432.505 3.329 50 10 IGCARM Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c(C)c1 ZINC000008691030 132290783 /nfs/dbraw/zinc/29/07/83/132290783.db2.gz PYXQLMXUCZHQES-GRTQGXPSSA-N -1 0 433.512 3.205 50 10 IGCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000013546640 132349463 /nfs/dbraw/zinc/34/94/63/132349463.db2.gz DNTZCGONONQOFK-YVLHZVERSA-N -1 0 437.839 3.134 50 10 IGCARM CCOC(=O)c1cc([N-]S(=O)(=O)c2cccc3nonc32)ccc1N1CCCCC1 ZINC000001032613 521443790 /nfs/dbraw/zinc/44/37/90/521443790.db2.gz OGUBRLKYHFSEPA-UHFFFAOYSA-N -1 0 430.486 3.191 50 10 IGCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000001182452 555672484 /nfs/dbraw/zinc/67/24/84/555672484.db2.gz URDQIXLWPZIQIG-UHFFFAOYSA-N -1 0 445.269 3.095 50 10 IGCARM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000002817433 555829157 /nfs/dbraw/zinc/82/91/57/555829157.db2.gz 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0 439.855 3.476 50 10 IGCARM O=S(=O)([N-]c1cccc(Cn2cc(Br)cn2)c1)c1cccc2nonc21 ZINC000017098732 556663807 /nfs/dbraw/zinc/66/38/07/556663807.db2.gz KGDKLLYAKSVTPF-UHFFFAOYSA-N -1 0 434.275 3.031 50 10 IGCARM O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000102550452 557358051 /nfs/dbraw/zinc/35/80/51/557358051.db2.gz PZWPHKDAWVTVIZ-ATVHPVEESA-N -1 0 442.397 3.486 50 10 IGCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102731409 557371510 /nfs/dbraw/zinc/37/15/10/557371510.db2.gz CXIGYYIIAPOMCB-PCCBWWKXSA-N -1 0 449.394 3.491 50 10 IGCARM O=C([N-]N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1[N+](=O)[O-] ZINC000001908843 568919694 /nfs/dbraw/zinc/91/96/94/568919694.db2.gz ZVTWYJVNZABIMP-ZROIWOOFSA-N -1 0 430.423 3.049 50 10 IGCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1cccc2c1C(=O)[C@@H]1C=CCC=C1C2=O ZINC000095470864 569371875 /nfs/dbraw/zinc/37/18/75/569371875.db2.gz CHYKUBGUDZTITC-PHBPSXPMSA-N -1 0 439.427 3.003 50 10 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ZINC000028464741 556455321 /nfs/dbraw/zinc/45/53/21/556455321.db2.gz LGHVMFUCAOULIU-YBEGLDIGSA-N -1 0 428.491 3.233 50 10 IGCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000015768768 556549918 /nfs/dbraw/zinc/54/99/18/556549918.db2.gz RNKGTSWPAGDGII-YBFXNURJSA-N -1 0 431.448 3.302 50 10 IGCARM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1OC ZINC000016671319 556621635 /nfs/dbraw/zinc/62/16/35/556621635.db2.gz UQSLINDMDABWAC-YBEGLDIGSA-N -1 0 445.478 3.158 50 10 IGCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 ZINC000100762457 556667746 /nfs/dbraw/zinc/66/77/46/556667746.db2.gz NHIXQANQMAUDNU-NBVRZTHBSA-N -1 0 438.484 3.129 50 10 IGCARM CC(C)OC(=O)c1cc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)ccc1Cl ZINC000101357751 557275532 /nfs/dbraw/zinc/27/55/32/557275532.db2.gz HBGGNXOIDFVNSZ-LFIBNONCSA-N -1 0 427.844 3.484 50 10 IGCARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc(N(CC)CC)cc1 ZINC000101494798 557288772 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568775943 /nfs/dbraw/zinc/77/59/43/568775943.db2.gz ODRQOTDSAOSCOZ-UHFFFAOYSA-N -1 0 448.441 3.294 50 10 IGCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)ccc1O ZINC000016688765 568938765 /nfs/dbraw/zinc/93/87/65/568938765.db2.gz LJNAGEWMTJTASX-ZROIWOOFSA-N -1 0 447.310 3.385 50 10 IGCARM COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000000722492 132229845 /nfs/dbraw/zinc/22/98/45/132229845.db2.gz SEYMKYPLEDOIRO-RVDMUPIBSA-N -1 0 449.419 3.478 50 10 IGCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 ZINC000001186699 132238842 /nfs/dbraw/zinc/23/88/42/132238842.db2.gz PYCNWSIXOUYYTH-RVDMUPIBSA-N -1 0 430.258 3.309 50 10 IGCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)cc3)C2=O)cc1 ZINC000001208508 132239852 /nfs/dbraw/zinc/23/98/52/132239852.db2.gz IUGWPUSJTOOIAP-XNTDXEJSSA-N -1 0 432.217 3.266 50 10 IGCARM COc1cccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c1OC ZINC000001210660 132239860 /nfs/dbraw/zinc/23/98/60/132239860.db2.gz 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ZINC000101350861 557280159 /nfs/dbraw/zinc/28/01/59/557280159.db2.gz XKJRZGWHSNSLSG-JLHYYAGUSA-N -1 0 447.232 3.178 50 10 IGCARM CCC(=O)N1N=C(c2c([O-])n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000101494799 557288716 /nfs/dbraw/zinc/28/87/16/557288716.db2.gz GXNQZGHMHJRAPQ-QGZVFWFLSA-N -1 0 443.573 3.093 50 10 IGCARM Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1 ZINC000003659456 562937532 /nfs/dbraw/zinc/93/75/32/562937532.db2.gz AZNXURWUPAMTEA-UNOMPAQXSA-N -1 0 445.431 3.485 50 10 IGCARM CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000036207472 568973167 /nfs/dbraw/zinc/97/31/67/568973167.db2.gz XTBHIXQPDRUQMP-XNTDXEJSSA-N -1 0 445.478 3.245 50 10 IGCARM COc1ccc(OC)c(-c2cc3ccc([O-])c(C[N@@H+]4CCC[C@H](C(=O)[O-])C4)c3oc2=O)c1 ZINC000094993374 569355955 /nfs/dbraw/zinc/35/59/55/569355955.db2.gz BXRUOTGNUPNFLC-HNNXBMFYSA-N -1 0 439.464 3.479 50 10 IGCARM O=C([O-])CN1C(=O)/C(=C/c2cccn2-c2nnc(-c3ccccc3)s2)SC1=S ZINC000020209017 569355989 /nfs/dbraw/zinc/35/59/89/569355989.db2.gz AALFWRWRMMQAEO-LCYFTJDESA-N -1 0 428.520 3.282 50 10 IGCARM O=C1C[C@H](c2ccc(O)cc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222200 569386977 /nfs/dbraw/zinc/38/69/77/569386977.db2.gz IIUWPMBVLWMVKF-CYBMUJFWSA-N -1 0 448.383 3.429 50 10 IGCARM