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)NC(=O)N(c3cccc(Br)c3)C2=O)c1 ZINC000001176796 132238452 /nfs/dbraw/zinc/23/84/52/132238452.db2.gz ZPBYEEWNKLKCIX-OQLLNIDSSA-N 0 2 431.242 3.133 50 10 IGCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1O ZINC000001195767 132239268 /nfs/dbraw/zinc/23/92/68/132239268.db2.gz GHWTXVDZEMMKFL-RIYZIHGNSA-N 0 2 431.242 3.138 50 10 IGCALN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000013893000 132355250 /nfs/dbraw/zinc/35/52/50/132355250.db2.gz MRXXRXLDXFMDBN-GDNBJRDFSA-N 0 2 431.242 3.133 50 10 IGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)cc1 ZINC000001162544 536183854 /nfs/dbraw/zinc/18/38/54/536183854.db2.gz RHMWGUWMALKDAZ-VGOFMYFVSA-N 0 2 443.253 3.407 50 10 IGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000015012463 556483774 /nfs/dbraw/zinc/48/37/74/556483774.db2.gz UEXNFUUNSUZXAX-DHDCSXOGSA-N 0 2 431.242 3.133 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C(=O)N4CCCCC4)cc3)C2=O)c1 ZINC000101350797 557280143 /nfs/dbraw/zinc/28/01/43/557280143.db2.gz LOTVEVVASCNGNS-HMMYKYKNSA-N 0 2 432.480 3.200 50 10 IGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC ZINC000001225661 568742977 /nfs/dbraw/zinc/74/29/77/568742977.db2.gz HMEWQUJGANVPQX-NTEUORMPSA-N 0 2 431.242 3.133 50 10 IGCALN Cc1ccc(F)c(S(=O)(=O)Nc2cccc(N(CC(N)=O)Cc3ccccc3)c2)c1 ZINC000170617481 569147335 /nfs/dbraw/zinc/14/73/35/569147335.db2.gz JUVUJULIZPRISC-UHFFFAOYSA-N 0 2 427.501 3.427 50 10 IGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009355096 569525148 /nfs/dbraw/zinc/52/51/48/569525148.db2.gz GPJYKFCFUWMACU-YBEGLDIGSA-N 0 2 432.358 3.243 50 10 IGCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001195277 132239286 /nfs/dbraw/zinc/23/92/86/132239286.db2.gz NCAOIHINBQEIOR-RIYZIHGNSA-N 0 2 445.269 3.441 50 10 IGCALN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br ZINC000001206354 132239707 /nfs/dbraw/zinc/23/97/07/132239707.db2.gz CPFFRPBKWYWOSY-RIYZIHGNSA-N 0 2 445.269 3.441 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000009264424 132311698 /nfs/dbraw/zinc/31/16/98/132311698.db2.gz UWBWOZGVDHPVJF-UYRXBGFRSA-N 0 2 432.392 3.061 50 10 IGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000012382980 521946055 /nfs/dbraw/zinc/94/60/55/521946055.db2.gz VHJQUCGLPAEXDL-NVNXTCNLSA-N 0 2 425.397 3.099 50 10 IGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(OC)c1 ZINC000001211478 536598176 /nfs/dbraw/zinc/59/81/76/536598176.db2.gz BOCKDTRKUYBPDS-OQLLNIDSSA-N 0 2 445.269 3.441 50 10 IGCALN CC(=O)Nc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000100796721 556675081 /nfs/dbraw/zinc/67/50/81/556675081.db2.gz GPJYKFCFUWMACU-MHWRWJLKSA-N 0 2 432.358 3.243 50 10 IGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)c1 ZINC000008564379 557278750 /nfs/dbraw/zinc/27/87/50/557278750.db2.gz OFGMYSJZVORGAY-ZSOIEALJSA-N 0 2 431.242 3.133 50 10 IGCALN CCCC[C@@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100164108 557339753 /nfs/dbraw/zinc/33/97/53/557339753.db2.gz METDVBGCJZJYDU-MNTXUITRSA-N 0 2 431.533 3.375 50 10 IGCALN O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc2nsnc21 ZINC000019078863 568639006 /nfs/dbraw/zinc/63/90/06/568639006.db2.gz SFTOGZWGIFXBRA-UHFFFAOYSA-N 0 2 426.527 3.477 50 10 IGCALN CCCC[C@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000006635905 568942046 /nfs/dbraw/zinc/94/20/46/568942046.db2.gz METDVBGCJZJYDU-AWZALFRUSA-N 0 2 431.533 3.375 50 10 IGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)OC)c3ccccc23)C1=O ZINC000009310218 132231556 /nfs/dbraw/zinc/23/15/56/132231556.db2.gz LJMXGPXVUYJHSB-PDGQHHTCSA-N 0 2 431.448 3.043 50 10 IGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)c1 ZINC000006768141 132278955 /nfs/dbraw/zinc/27/89/55/132278955.db2.gz XRIHBIVNTBDFKX-NSIKDUERSA-N 0 2 443.253 3.461 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N4CCOCC4)c(Cl)c3)C2=O)c1 ZINC000009308284 132313177 /nfs/dbraw/zinc/31/31/77/132313177.db2.gz FZCWKRJOLGYDIF-GHRIWEEISA-N 0 2 440.887 3.064 50 10 IGCALN COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000001079050 522018284 /nfs/dbraw/zinc/01/82/84/522018284.db2.gz ZLFSSOHAVDAJII-MDWZMJQESA-N 0 2 431.242 3.133 50 10 IGCALN CCOC(=O)COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000001160728 535699316 /nfs/dbraw/zinc/69/93/16/535699316.db2.gz NXHITXBJDVBEIN-YBEGLDIGSA-N 0 2 442.855 3.257 50 10 IGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(OC)c1 ZINC000013371388 536596862 /nfs/dbraw/zinc/59/68/62/536596862.db2.gz HDSXYQPPFWRCCK-OVCLIPMQSA-N 0 2 431.242 3.133 50 10 IGCALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000018222872 557252957 /nfs/dbraw/zinc/25/29/57/557252957.db2.gz AJUATOOKNBPPJA-KGENOOAVSA-N 0 2 439.468 3.364 50 10 IGCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1ccco1 ZINC000001182251 132238877 /nfs/dbraw/zinc/23/88/77/132238877.db2.gz BMYZJMGCJQZQDR-GSPDUGTFSA-N 0 2 434.189 3.107 50 10 IGCALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000034221978 524023656 /nfs/dbraw/zinc/02/36/56/524023656.db2.gz SEYMKYPLEDOIRO-PTNGSMBKSA-N 0 2 449.419 3.478 50 10 IGCALN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000001186412 535762755 /nfs/dbraw/zinc/76/27/55/535762755.db2.gz ZDALVHGFNWOVAU-UDWIEESQSA-N 0 2 445.475 3.488 50 10 IGCALN COc1ccc(-c2nnc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)s2)cc1 ZINC000015930862 556565150 /nfs/dbraw/zinc/56/51/50/556565150.db2.gz SOAFPPHTSNAKBH-WJDWOHSUSA-N 0 2 435.465 3.101 50 10 IGCALN O=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cc(O)n(-c2ccc(O)cc2)c1O ZINC000001304572 568779271 /nfs/dbraw/zinc/77/92/71/568779271.db2.gz LYJMYSXTWCCKND-UCCYEOCQSA-N 0 2 436.514 3.482 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)c1C ZINC000001211097 132239858 /nfs/dbraw/zinc/23/98/58/132239858.db2.gz XVZPHACEBZYPRM-XYOKQWHBSA-N 0 2 436.205 3.167 50 10 IGCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000008691033 132290862 /nfs/dbraw/zinc/29/08/62/132290862.db2.gz JMHSEWVRMMTIMI-LDETYFQJSA-N 0 2 441.491 3.433 50 10 IGCALN CC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000012662320 519668287 /nfs/dbraw/zinc/66/82/87/519668287.db2.gz AYVXNCBPBUNVNJ-UYRXBGFRSA-N 0 2 444.491 3.130 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000012382981 521961876 /nfs/dbraw/zinc/96/18/76/521961876.db2.gz VHJQUCGLPAEXDL-OVCLIPMQSA-N 0 2 425.397 3.099 50 10 IGCALN CSc1nnc2c(n1)O[C@@H](c1cc([N+](=O)[O-])ccc1O)N(C(C)=O)c1ccccc1-2 ZINC000012379460 526229620 /nfs/dbraw/zinc/22/96/20/526229620.db2.gz DKHREBRNMGRAAD-SFHVURJKSA-N 0 2 425.426 3.318 50 10 IGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000013546452 535658214 /nfs/dbraw/zinc/65/82/14/535658214.db2.gz YONQTOOOMNPVSB-CXUHLZMHSA-N 0 2 439.424 3.489 50 10 IGCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000006023548 556072567 /nfs/dbraw/zinc/07/25/67/556072567.db2.gz ZUMZXEVHBYNITP-INIZCTEOSA-N 0 2 445.415 3.360 50 10 IGCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000006023548 556072568 /nfs/dbraw/zinc/07/25/68/556072568.db2.gz ZUMZXEVHBYNITP-INIZCTEOSA-N 0 2 445.415 3.360 50 10 IGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)n(-c4ccccc4)[nH]c3=O)C2=O)cc1 ZINC000008769621 132293789 /nfs/dbraw/zinc/29/37/89/132293789.db2.gz ZCQHCXCDFBJFFX-CPNJWEJPSA-N 0 2 432.436 3.379 50 10 IGCALN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000013648064 132352410 /nfs/dbraw/zinc/35/24/10/132352410.db2.gz KLFPUQDSVWYCRI-VGOFMYFVSA-N 0 2 430.844 3.341 50 10 IGCALN CCOC(=O)COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013809891 535698759 /nfs/dbraw/zinc/69/87/59/535698759.db2.gz RRHFKBWSKAQWDV-WJDWOHSUSA-N 0 2 428.828 3.153 50 10 IGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cn(C(C)=O)c4ccccc34)C2=O)c1 ZINC000002205576 569193093 /nfs/dbraw/zinc/19/30/93/569193093.db2.gz FBWILCJFDRMGCH-YVLHZVERSA-N 0 2 433.420 3.189 50 10 IGCALN CC1=NN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000096592179 569401860 /nfs/dbraw/zinc/40/18/60/569401860.db2.gz YBCMDSFRPBEEJK-OCKHKDLRSA-N 0 2 446.507 3.043 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1O ZINC000000665225 132228992 /nfs/dbraw/zinc/22/89/92/132228992.db2.gz OTNRQFCLIBVRPV-VGOFMYFVSA-N 0 2 445.269 3.447 50 10 IGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1nnc(-c2ccccc2)s1 ZINC000008440839 132282106 /nfs/dbraw/zinc/28/21/06/132282106.db2.gz DVRGBUVMVZAXNA-UVTDQMKNSA-N 0 2 425.857 3.437 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)c(F)c3)C2=O)cc1 ZINC000035131967 524393395 /nfs/dbraw/zinc/39/33/95/524393395.db2.gz HLGAQXJPFTVXQZ-ATVHPVEESA-N 0 2 425.416 3.178 50 10 IGCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cccc(NS(=O)(=O)c2ccccc2)c1 ZINC000012631203 526643094 /nfs/dbraw/zinc/64/30/94/526643094.db2.gz FVGVVAGENGZCEE-UHFFFAOYSA-N 0 2 427.438 3.031 50 10 IGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(I)o1 ZINC000001095170 527048755 /nfs/dbraw/zinc/04/87/55/527048755.db2.gz OHPJDXFMMFMOSV-YRNVUSSQSA-N 0 2 442.596 3.204 50 10 IGCALN COc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C1=O)OCO2 ZINC000002830595 536888878 /nfs/dbraw/zinc/88/88/78/536888878.db2.gz OPJQEKSWPWJECR-BJMVGYQFSA-N 0 2 435.219 3.397 50 10 IGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N4CCOCC4)cc3)C2=O)cc1Cl ZINC000016212381 556590910 /nfs/dbraw/zinc/59/09/10/556590910.db2.gz FKFRDFKAPAEBLA-QGOAFFKASA-N 0 2 440.887 3.064 50 10 IGCALN COc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000033314266 557099031 /nfs/dbraw/zinc/09/90/31/557099031.db2.gz WRLKPZVTSQTBHV-PDGQHHTCSA-N 0 2 425.416 3.178 50 10 IGCALN COC(=O)c1ccc(C(=O)OC)c(N=C(C)C2C(C)=NN(c3ccc(OC)cc3)C2=O)c1 ZINC000101472774 557290471 /nfs/dbraw/zinc/29/04/71/557290471.db2.gz NHHFMISDVCXASG-MOSHPQCFSA-N 0 2 437.452 3.377 50 10 IGCALN COC(=O)c1ccc(C(=O)OC)c(N=C(C)c2c(C)[nH]n(-c3ccc(OC)cc3)c2=O)c1 ZINC000101472774 557290476 /nfs/dbraw/zinc/29/04/76/557290476.db2.gz NHHFMISDVCXASG-MOSHPQCFSA-N 0 2 437.452 3.377 50 10 IGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 ZINC000001186458 132238852 /nfs/dbraw/zinc/23/88/52/132238852.db2.gz QCILUOBQTYYKPC-RVDMUPIBSA-N 0 2 430.258 3.309 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1O ZINC000001197793 132239260 /nfs/dbraw/zinc/23/92/60/132239260.db2.gz DLXVONTVAJQKBC-VGOFMYFVSA-N 0 2 445.269 3.447 50 10 IGCALN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccccc3)C1=O)CCCC2 ZINC000100925910 557202362 /nfs/dbraw/zinc/20/23/62/557202362.db2.gz SWSJIUPBLINBRR-QINSGFPZSA-N 0 2 439.493 3.382 50 10 IGCALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000100423695 557260573 /nfs/dbraw/zinc/26/05/73/557260573.db2.gz AJUATOOKNBPPJA-STZFKDTASA-N 0 2 439.468 3.364 50 10 IGCALN COC(=O)c1cc(N=C(C)C2C(C)=NN(c3ccc(OC)cc3)C2=O)cc(C(=O)OC)c1 ZINC000100136017 557332963 /nfs/dbraw/zinc/33/29/63/557332963.db2.gz XAFAERJARQOODM-MOSHPQCFSA-N 0 2 437.452 3.377 50 10 IGCALN COC(=O)c1cc(N=C(C)c2c(C)[nH]n(-c3ccc(OC)cc3)c2=O)cc(C(=O)OC)c1 ZINC000100136017 557332966 /nfs/dbraw/zinc/33/29/66/557332966.db2.gz XAFAERJARQOODM-MOSHPQCFSA-N 0 2 437.452 3.377 50 10 IGCALN COC(=O)c1cc(NC(C)=C2C(C)=NN(c3ccc(OC)cc3)C2=O)cc(C(=O)OC)c1 ZINC000100136017 557332971 /nfs/dbraw/zinc/33/29/71/557332971.db2.gz XAFAERJARQOODM-MOSHPQCFSA-N 0 2 437.452 3.377 50 10 IGCALN COc1ccc(-c2nc3ccccc3c(=O)n2NCc2cccc([N+](=O)[O-])c2O)cc1OC ZINC000027531385 569265990 /nfs/dbraw/zinc/26/59/90/569265990.db2.gz OIDNHMMOTDETAH-UHFFFAOYSA-N 0 2 448.435 3.438 50 10 IGCALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000028249050 569582911 /nfs/dbraw/zinc/58/29/11/569582911.db2.gz ZUGICUSIUWQLFE-UHFFFAOYSA-N 0 2 431.495 3.341 50 10 IGCALN O=C1NC(=O)N(c2ccc3ccccc3c2)C(=O)/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000006191351 132276740 /nfs/dbraw/zinc/27/67/40/132276740.db2.gz MCFCLWUNIHXTOW-JCMHNJIXSA-N 0 2 427.460 3.343 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000006405201 132277207 /nfs/dbraw/zinc/27/72/07/132277207.db2.gz ZXWDSLASBHPQHF-UYRXBGFRSA-N 0 2 432.392 3.061 50 10 IGCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000008691032 132290809 /nfs/dbraw/zinc/29/08/09/132290809.db2.gz JMHSEWVRMMTIMI-OYQOIYBLSA-N 0 2 441.491 3.433 50 10 IGCALN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1Cl ZINC000012916955 525221311 /nfs/dbraw/zinc/22/13/11/525221311.db2.gz BGOXRCJYMYDRPO-UHFFFAOYSA-N 0 2 445.769 3.336 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000008741116 556207002 /nfs/dbraw/zinc/20/70/02/556207002.db2.gz NOCDRNKWTQXODC-XNTDXEJSSA-N 0 2 444.285 3.395 50 10 IGCALN CCC(=O)NCCc1c(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)[nH]c2ccccc21 ZINC000017195523 557035769 /nfs/dbraw/zinc/03/57/69/557035769.db2.gz VOHXLBIVNLAJRH-JXAWBTAJSA-N 0 2 430.464 3.107 50 10 IGCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1O ZINC000016269090 568875411 /nfs/dbraw/zinc/87/54/11/568875411.db2.gz QVVBEGQLFYFZOW-OVCLIPMQSA-N 0 2 445.269 3.447 50 10 IGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNC[C@]3(C)C[C@H](O)CC(C)(C)C3)C2=O)c(C)c1 ZINC000019832587 569330146 /nfs/dbraw/zinc/33/01/46/569330146.db2.gz PDEHXAAANCOGQN-OBMDYODHSA-N 0 2 427.545 3.245 50 10 IGCALN COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000009191939 569510694 /nfs/dbraw/zinc/51/06/94/569510694.db2.gz FJSWIJCXTYDYFI-BKUYFWCQSA-N 0 2 427.432 3.495 50 10 IGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c(C)c1 ZINC000008691031 132290750 /nfs/dbraw/zinc/29/07/50/132290750.db2.gz PYXQLMXUCZHQES-STIKNRRDSA-N 0 2 433.512 3.205 50 10 IGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(I)cc2)C1=O ZINC000009324241 132313849 /nfs/dbraw/zinc/31/38/49/132313849.db2.gz OHRQJDJENDBYBA-UVTDQMKNSA-N 0 2 432.217 3.266 50 10 IGCALN COc1ccc(OC)c(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1 ZINC000009892559 132330945 /nfs/dbraw/zinc/33/09/45/132330945.db2.gz PFTXIELUGAOIBY-GDNBJRDFSA-N 0 2 445.269 3.441 50 10 IGCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000013551129 132349654 /nfs/dbraw/zinc/34/96/54/132349654.db2.gz QXNDSOLZJAQKMP-ODLFYWEKSA-N 0 2 431.448 3.098 50 10 IGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc(Br)c1O ZINC000013896219 535658801 /nfs/dbraw/zinc/65/88/01/535658801.db2.gz FMBBWTNLVMUDTR-JYRVWZFOSA-N 0 2 431.242 3.220 50 10 IGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNC[C@]3(C)C[C@@H](O)CC(C)(C)C3)C2=O)c(C)c1 ZINC000110149760 556760297 /nfs/dbraw/zinc/76/02/97/556760297.db2.gz PDEHXAAANCOGQN-JIKMBGCWSA-N 0 2 427.545 3.245 50 10 IGCALN COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](C)CC3)c2=O)cc1 ZINC000020358414 563024642 /nfs/dbraw/zinc/02/46/42/563024642.db2.gz MCJLNQAFMBCOOS-UHFFFAOYSA-N 0 2 438.480 3.133 50 10 IGCALN COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(C)CC3)c2=O)cc1 ZINC000020358414 563024643 /nfs/dbraw/zinc/02/46/43/563024643.db2.gz MCJLNQAFMBCOOS-UHFFFAOYSA-N 0 2 438.480 3.133 50 10 IGCALN CC(C)OC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1Cl ZINC000008430124 132281640 /nfs/dbraw/zinc/28/16/40/132281640.db2.gz HBGGNXOIDFVNSZ-WJDWOHSUSA-N 0 2 427.844 3.484 50 10 IGCALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000015768592 556549550 /nfs/dbraw/zinc/54/95/50/556549550.db2.gz ODNVGUDGEPHTRY-WOJGMQOQSA-N 0 2 431.448 3.302 50 10 IGCALN O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000016400471 556605485 /nfs/dbraw/zinc/60/54/85/556605485.db2.gz PPOGLLPHRPIDKF-UHFFFAOYSA-N 0 2 446.535 3.293 50 10 IGCALN COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1 ZINC000003620725 568751896 /nfs/dbraw/zinc/75/18/96/568751896.db2.gz JAFMKUTUBXYLME-UHFFFAOYSA-N 0 2 433.507 3.343 50 10 IGCALN Cc1oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c(=O)c1-c1ccc(Cl)cc1 ZINC000019371016 568989469 /nfs/dbraw/zinc/98/94/69/568989469.db2.gz BPLGQISUMCSMOJ-UHFFFAOYSA-N 0 2 428.916 3.237 50 10 IGCALN Cc1oc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c(=O)c1-c1ccc(Cl)cc1 ZINC000019371016 568989471 /nfs/dbraw/zinc/98/94/71/568989471.db2.gz BPLGQISUMCSMOJ-UHFFFAOYSA-N 0 2 428.916 3.237 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(I)cc3)C2=O)c1 ZINC000095471587 569372038 /nfs/dbraw/zinc/37/20/38/569372038.db2.gz YWNXXBMKSALLLZ-XNTDXEJSSA-N 0 2 447.232 3.178 50 10 IGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c1OC ZINC000001186752 132239020 /nfs/dbraw/zinc/23/90/20/132239020.db2.gz OCOVOBYLKLZKRA-NTEUORMPSA-N 0 2 431.242 3.133 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Br)c1O ZINC000001192545 132239063 /nfs/dbraw/zinc/23/90/63/132239063.db2.gz UHFHPFJNDSBDPQ-KPKJPENVSA-N 0 2 431.242 3.138 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000001202198 132239438 /nfs/dbraw/zinc/23/94/38/132239438.db2.gz NOCDRNKWTQXODC-GDNBJRDFSA-N 0 2 444.285 3.190 50 10 IGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(I)o1 ZINC000001205035 132239698 /nfs/dbraw/zinc/23/96/98/132239698.db2.gz HXBZWSHKUFKCRZ-YRNVUSSQSA-N 0 2 442.596 3.204 50 10 IGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c([N+](=O)[O-])c3)C2=O)c1 ZINC000008738448 132292418 /nfs/dbraw/zinc/29/24/18/132292418.db2.gz YLNBRXPCQVOYSM-MDWZMJQESA-N 0 2 427.369 3.127 50 10 IGCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000009144451 132306572 /nfs/dbraw/zinc/30/65/72/132306572.db2.gz ODNVGUDGEPHTRY-WQRHYEAKSA-N 0 2 431.448 3.098 50 10 IGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000013550622 132349544 /nfs/dbraw/zinc/34/95/44/132349544.db2.gz QHKWERGKKORRBD-FDIDWWNZSA-N 0 2 438.896 3.053 50 10 IGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Br)c1O ZINC000015837518 556555925 /nfs/dbraw/zinc/55/59/25/556555925.db2.gz XGJWAFPDEDAWEU-XFFZJAGNSA-N 0 2 449.232 3.359 50 10 IGCALN CCN(CC)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000101350806 557280117 /nfs/dbraw/zinc/28/01/17/557280117.db2.gz BAHCYFHSYHDBMF-QGOAFFKASA-N 0 2 440.887 3.401 50 10 IGCALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(C[NH+]2CCN(C)CC2)c1[O-] ZINC000019904548 563023235 /nfs/dbraw/zinc/02/32/35/563023235.db2.gz VGCCUZWMJVFRNG-UHFFFAOYSA-N 0 2 432.524 3.362 50 10 IGCALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2c(CN2CC[NH+](C)CC2)c1[O-] ZINC000019904548 563023237 /nfs/dbraw/zinc/02/32/37/563023237.db2.gz VGCCUZWMJVFRNG-UHFFFAOYSA-N 0 2 432.524 3.362 50 10 IGCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)cc(Br)c1O ZINC000032109768 568781420 /nfs/dbraw/zinc/78/14/20/568781420.db2.gz FLBVPMBNCPKOPW-GHXNOFRVSA-N 0 2 438.075 3.379 50 10 IGCALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](CCCCNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002105754 569181093 /nfs/dbraw/zinc/18/10/93/569181093.db2.gz GQCXRYVIADMJCP-MRXNPFEDSA-N 0 2 434.489 3.045 50 10 IGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cccnc1)CC(=O)O2 ZINC000096222116 569387060 /nfs/dbraw/zinc/38/70/60/569387060.db2.gz QYSQJPNRUZZBBU-LBPRGKRZSA-N 0 2 433.372 3.118 50 10 IGCALN O=C1C[C@@H](c2cccnc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222116 569387062 /nfs/dbraw/zinc/38/70/62/569387062.db2.gz QYSQJPNRUZZBBU-LBPRGKRZSA-N 0 2 433.372 3.118 50 10 IGCALN CCOC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2OCC)C1=O ZINC000000722496 132229815 /nfs/dbraw/zinc/22/98/15/132229815.db2.gz SWCWANQNOVDFKK-DTQAZKPQSA-N 0 2 447.447 3.410 50 10 IGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1[N+](=O)[O-] ZINC000001203743 132239693 /nfs/dbraw/zinc/23/96/93/132239693.db2.gz OQDOWSWZSSFHFA-QPEQYQDCSA-N 0 2 446.213 3.032 50 10 IGCALN CCOC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000016212616 556590974 /nfs/dbraw/zinc/59/09/74/556590974.db2.gz CUYIRGVJFPUJHZ-MOSHPQCFSA-N 0 2 445.475 3.433 50 10 IGCALN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3O)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000138612328 556719545 /nfs/dbraw/zinc/71/95/45/556719545.db2.gz CXIGYYIIAPOMCB-PWRODBHTSA-N 0 2 449.394 3.491 50 10 IGCALN CCOc1c(OC)cc(/C=C2\C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000033343664 557122181 /nfs/dbraw/zinc/12/21/81/557122181.db2.gz FZNXGXXPBNDROF-VGOFMYFVSA-N 0 2 431.832 3.425 50 10 IGCALN CCCC[C@H](CC)COCCCNC=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100164110 557339739 /nfs/dbraw/zinc/33/97/39/557339739.db2.gz METDVBGCJZJYDU-SWEXZPIWSA-N 0 2 431.533 3.375 50 10 IGCALN COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@@H](C(=O)[O-])C4)c3oc2=O)c1 ZINC000094993375 569355948 /nfs/dbraw/zinc/35/59/48/569355948.db2.gz BXRUOTGNUPNFLC-OAHLLOKOSA-N 0 2 439.464 3.479 50 10 IGCALN COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+]4CCC[C@@H](C(=O)[O-])C4)c3oc2=O)c1 ZINC000094993375 569355950 /nfs/dbraw/zinc/35/59/50/569355950.db2.gz BXRUOTGNUPNFLC-OAHLLOKOSA-N 0 2 439.464 3.479 50 10 IGCALN CCOC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000008445679 132282075 /nfs/dbraw/zinc/28/20/75/132282075.db2.gz KXMHZBSZRYRGJF-QGOAFFKASA-N 0 2 447.447 3.410 50 10 IGCALN CCOc1c(OC)cc(/C=C2/C(=O)NN(c3ccc(C)c(Cl)c3)C2=O)cc1[N+](=O)[O-] ZINC000000859989 555572130 /nfs/dbraw/zinc/57/21/30/555572130.db2.gz FZNXGXXPBNDROF-AUWJEWJLSA-N 0 2 431.832 3.425 50 10 IGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OC ZINC000015723482 556545781 /nfs/dbraw/zinc/54/57/81/556545781.db2.gz SXJHCCPASRRWRH-ZSOIEALJSA-N 0 2 445.269 3.441 50 10 IGCALN COC(=O)Cc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccccc1C(=O)OC ZINC000101152574 557256861 /nfs/dbraw/zinc/25/68/61/557256861.db2.gz SOGSOSVWQBKGRB-STZFKDTASA-N 0 2 437.452 3.134 50 10 IGCALN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000015745930 557463740 /nfs/dbraw/zinc/46/37/40/557463740.db2.gz ABNSLCWDGKISQQ-UDWIEESQSA-N 0 2 445.475 3.488 50 10 IGCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000008660998 569469769 /nfs/dbraw/zinc/46/97/69/569469769.db2.gz XFCYMKYZBASCEO-IZZDOVSWSA-N 0 2 438.075 3.379 50 10 IGCALN COC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000001213102 132240042 /nfs/dbraw/zinc/24/00/42/132240042.db2.gz QXNDSOLZJAQKMP-YBFXNURJSA-N 0 2 431.448 3.098 50 10 IGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)OC)c3ccccc23)C1=O ZINC000008739585 132292507 /nfs/dbraw/zinc/29/25/07/132292507.db2.gz LJMXGPXVUYJHSB-LDADJPATSA-N 0 2 431.448 3.248 50 10 IGCALN COC(=O)c1ccc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000013800250 536605056 /nfs/dbraw/zinc/60/50/56/536605056.db2.gz FMBITGPLEIQVBG-OQLLNIDSSA-N 0 2 429.226 3.107 50 10 IGCALN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423351 557260426 /nfs/dbraw/zinc/26/04/26/557260426.db2.gz YSXBZQKOPMJOGC-ZHZULCJRSA-N 0 2 428.514 3.231 50 10 IGCALN CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100423351 557260431 /nfs/dbraw/zinc/26/04/31/557260431.db2.gz YSXBZQKOPMJOGC-ZHZULCJRSA-N 0 2 428.514 3.231 50 10 IGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc2c1C(=O)[C@@H]1C=CCC=C1C2=O ZINC000101125269 557261234 /nfs/dbraw/zinc/26/12/34/557261234.db2.gz CHYKUBGUDZTITC-BKSHLIBESA-N 0 2 439.427 3.003 50 10 IGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc2c1C(=O)C1=CCC=C[C@@H]1C2=O ZINC000101125269 557261236 /nfs/dbraw/zinc/26/12/36/557261236.db2.gz CHYKUBGUDZTITC-BKSHLIBESA-N 0 2 439.427 3.003 50 10 IGCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2c3ccccc3[nH]c2C(=O)OC)C1=O ZINC000211049919 568644806 /nfs/dbraw/zinc/64/48/06/568644806.db2.gz HUHMZPWLQPYRRI-QINSGFPZSA-N 0 2 433.420 3.020 50 10 IGCALN COC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000000688856 132229364 /nfs/dbraw/zinc/22/93/64/132229364.db2.gz NXZWFMZZSANKNW-ZROIWOOFSA-N 0 2 434.235 3.359 50 10 IGCALN Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000013546472 132349556 /nfs/dbraw/zinc/34/95/56/132349556.db2.gz GYOSOSQLYUADGI-ZSOIEALJSA-N 0 2 430.214 3.332 50 10 IGCALN CSc1nnc2c(n1)O[C@H](c1cc([N+](=O)[O-])ccc1O)N(C(C)=O)c1ccccc1-2 ZINC000012379459 526229631 /nfs/dbraw/zinc/22/96/31/526229631.db2.gz DKHREBRNMGRAAD-GOSISDBHSA-N 0 2 425.426 3.318 50 10 IGCALN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=O)N(c3ccccc3)C1=O)CCCC2 ZINC000016683079 556624867 /nfs/dbraw/zinc/62/48/67/556624867.db2.gz SWSJIUPBLINBRR-NTCAYCPXSA-N 0 2 439.493 3.382 50 10 IGCALN CC(Nc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000100423085 557260607 /nfs/dbraw/zinc/26/06/07/557260607.db2.gz BADXHQFPAYRFHQ-BOPFTXTBSA-N 0 2 427.511 3.052 50 10 IGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)c(OC)c1 ZINC000015799862 557464111 /nfs/dbraw/zinc/46/41/11/557464111.db2.gz NEJMICROVHGTNU-NTUHNPAUSA-N 0 2 446.843 3.041 50 10 IGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000004465134 132272200 /nfs/dbraw/zinc/27/22/00/132272200.db2.gz JQSWQXCTTIMBDH-UVTDQMKNSA-N 0 2 442.424 3.236 50 10 IGCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCC4)o3)C2=O)c1 ZINC000013880459 132355209 /nfs/dbraw/zinc/35/52/09/132355209.db2.gz JAHMIOVOYBHGFU-GHRIWEEISA-N 0 2 439.468 3.344 50 10 IGCALN O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCCc1ccc(O)c(O)c1 ZINC000012896557 526945787 /nfs/dbraw/zinc/94/57/87/526945787.db2.gz RFYFYDNZYHEACE-UHFFFAOYSA-N 0 2 447.443 3.315 50 10 IGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NN(c2ccc(Br)cc2)C1=O ZINC000013633983 556540151 /nfs/dbraw/zinc/54/01/51/556540151.db2.gz ARCCMIBPDOTEGX-BOPFTXTBSA-N 0 2 439.269 3.110 50 10 IGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc2c1C(=O)[C@H]1C=CCC=C1C2=O ZINC000101125272 557261092 /nfs/dbraw/zinc/26/10/92/557261092.db2.gz CHYKUBGUDZTITC-HOIWHWPGSA-N 0 2 439.427 3.003 50 10 IGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc2c1C(=O)C1=CCC=C[C@@H]1C2=O ZINC000101125272 557261097 /nfs/dbraw/zinc/26/10/97/557261097.db2.gz CHYKUBGUDZTITC-HOIWHWPGSA-N 0 2 439.427 3.003 50 10 IGCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1 ZINC000015769737 557463813 /nfs/dbraw/zinc/46/38/13/557463813.db2.gz XJSHRCGHDIUERT-NTEUORMPSA-N 0 2 430.844 3.422 50 10 IGCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=CNC[C@@]3(C)C[C@H](O)CC(C)(C)C3)C2=O)c(C)c1 ZINC000019832586 569330149 /nfs/dbraw/zinc/33/01/49/569330149.db2.gz PDEHXAAANCOGQN-GIEOUXNCSA-N 0 2 427.545 3.245 50 10 IGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OC)C2=O)c1 ZINC000000713015 132229635 /nfs/dbraw/zinc/22/96/35/132229635.db2.gz NCMUKZVOOVLULS-OQLLNIDSSA-N 0 2 431.242 3.133 50 10 IGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(I)o2)C1=O ZINC000002942914 132259341 /nfs/dbraw/zinc/25/93/41/132259341.db2.gz FVQAWYXUXALNRJ-FMIVXFBMSA-N 0 2 436.205 3.113 50 10 IGCALN CCOC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000013748744 535762538 /nfs/dbraw/zinc/76/25/38/535762538.db2.gz BSRDDAOWCHSASS-WOJGMQOQSA-N 0 2 435.411 3.214 50 10 IGCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000006492068 556091646 /nfs/dbraw/zinc/09/16/46/556091646.db2.gz JAJSSXIMWORSTL-UYRXBGFRSA-N 0 2 447.403 3.493 50 10 IGCALN CCC(=O)Oc1ccc(/C=C2\C(=O)NN(c3cccc(Br)c3)C2=O)cc1OC ZINC000033403526 557334240 /nfs/dbraw/zinc/33/42/40/557334240.db2.gz XXJYFRGOXAJHNX-OQLLNIDSSA-N 0 2 445.269 3.235 50 10 IGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cccnc1)CC(=O)O2 ZINC000096222118 569387027 /nfs/dbraw/zinc/38/70/27/569387027.db2.gz QYSQJPNRUZZBBU-GFCCVEGCSA-N 0 2 433.372 3.118 50 10 IGCALN O=C1C[C@H](c2cccnc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222118 569387029 /nfs/dbraw/zinc/38/70/29/569387029.db2.gz QYSQJPNRUZZBBU-GFCCVEGCSA-N 0 2 433.372 3.118 50 10 IGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(Br)c1O ZINC000038166842 569462222 /nfs/dbraw/zinc/46/22/22/569462222.db2.gz VUUAOXHDVBXANI-SDQBBNPISA-N 0 2 433.214 3.376 50 10 IGCALN CC(=O)NCc1ccc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1 ZINC000028249177 569582883 /nfs/dbraw/zinc/58/28/83/569582883.db2.gz VZRAZXSDUILMKF-UHFFFAOYSA-N 0 2 445.522 3.018 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1O ZINC000001192784 132239011 /nfs/dbraw/zinc/23/90/11/132239011.db2.gz YZNFFIKBLIQPDY-NTUHNPAUSA-N 0 2 431.242 3.138 50 10 IGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)o3)C2=O)cc1C ZINC000001210705 132239839 /nfs/dbraw/zinc/23/98/39/132239839.db2.gz JYDHOSQZKHSMKI-MDWZMJQESA-N 0 2 436.205 3.167 50 10 IGCALN COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001214035 132240087 /nfs/dbraw/zinc/24/00/87/132240087.db2.gz BVSKYGDAOOXKOG-RIYZIHGNSA-N 0 2 445.269 3.441 50 10 IGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(Br)o1 ZINC000009435954 132317693 /nfs/dbraw/zinc/31/76/93/132317693.db2.gz ZHCVQUHDWWMXJC-XFFZJAGNSA-N 0 2 440.047 3.471 50 10 IGCALN Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000035984022 525961383 /nfs/dbraw/zinc/96/13/83/525961383.db2.gz YTIOXFDZKUWKOD-PXNMLYILSA-N 0 2 429.479 3.449 50 10 IGCALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012508350 526557136 /nfs/dbraw/zinc/55/71/36/526557136.db2.gz RAQRCKBIYDDBAG-UHFFFAOYSA-N 0 2 425.463 3.032 50 10 IGCALN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000002810679 535762462 /nfs/dbraw/zinc/76/24/62/535762462.db2.gz CUYIRGVJFPUJHZ-DEDYPNTBSA-N 0 2 445.475 3.433 50 10 IGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(Br)c1OC ZINC000015836073 556555613 /nfs/dbraw/zinc/55/56/13/556555613.db2.gz ZEFZSQYGEZZIEB-XFFZJAGNSA-N 0 2 449.232 3.272 50 10 IGCALN CCn1cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c(C)n1 ZINC000017098986 556664016 /nfs/dbraw/zinc/66/40/16/556664016.db2.gz NXOJXQRNABPJGH-UHFFFAOYSA-N 0 2 434.543 3.121 50 10 IGCALN COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(OC)ccc1OC ZINC000101842129 557296002 /nfs/dbraw/zinc/29/60/02/557296002.db2.gz FJSWIJCXTYDYFI-FYJGNVAPSA-N 0 2 427.432 3.495 50 10 IGCALN CCCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)N(C)C1=O ZINC000575443065 568868601 /nfs/dbraw/zinc/86/86/01/568868601.db2.gz SDQONNPTZIDUJZ-UITAMQMPSA-N 0 2 446.095 3.131 50 10 IGCALN COC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1Cl ZINC000095471517 569372020 /nfs/dbraw/zinc/37/20/20/569372020.db2.gz GZRNJAMAQOQDRQ-ZROIWOOFSA-N 0 2 434.235 3.359 50 10 IGCALN O=S(=O)(Nc1ccc(O)c(Sc2nc[nH]n2)c1)c1ccc(Br)cc1 ZINC000008859971 569479842 /nfs/dbraw/zinc/47/98/42/569479842.db2.gz JDRHTVIFTLHDPB-UHFFFAOYSA-N 0 2 427.305 3.225 50 10 IGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)ccc1Br ZINC000001210767 132239842 /nfs/dbraw/zinc/23/98/42/132239842.db2.gz OWEUDRVBOZFKIK-NTUHNPAUSA-N 0 2 429.226 3.153 50 10 IGCALN CCOc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1O ZINC000008983725 535662060 /nfs/dbraw/zinc/66/20/60/535662060.db2.gz AXDVUIBANZFYMB-RIYZIHGNSA-N 0 2 449.232 3.359 50 10 IGCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000006023549 556072498 /nfs/dbraw/zinc/07/24/98/556072498.db2.gz ZUMZXEVHBYNITP-MRXNPFEDSA-N 0 2 445.415 3.360 50 10 IGCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccccc2)ccc1O ZINC000006023549 556072500 /nfs/dbraw/zinc/07/25/00/556072500.db2.gz ZUMZXEVHBYNITP-MRXNPFEDSA-N 0 2 445.415 3.360 50 10 IGCALN O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3O)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013514547 556511506 /nfs/dbraw/zinc/51/15/06/556511506.db2.gz CXIGYYIIAPOMCB-NJDAHSKKSA-N 0 2 449.394 3.491 50 10 IGCALN CCOc1c(Br)cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC ZINC000015659908 556541490 /nfs/dbraw/zinc/54/14/90/556541490.db2.gz BGKGFRQKEUDJBF-ZSOIEALJSA-N 0 2 435.249 3.457 50 10 IGCALN COC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Cl ZINC000103790794 557441811 /nfs/dbraw/zinc/44/18/11/557441811.db2.gz NXZWFMZZSANKNW-NTEUORMPSA-N 0 2 434.235 3.359 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)c1 ZINC000008558970 568793164 /nfs/dbraw/zinc/79/31/64/568793164.db2.gz SPQUUOOQWVJDMF-MLPAPPSSSA-N 0 2 429.226 3.153 50 10 IGCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000009164959 132307390 /nfs/dbraw/zinc/30/73/90/132307390.db2.gz NMYZVTPYHKBPJB-YVLHZVERSA-N 0 2 438.436 3.371 50 10 IGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)c(Br)c2)C1=O ZINC000013546852 132349577 /nfs/dbraw/zinc/34/95/77/132349577.db2.gz OXMHZNOASROHJM-UVTDQMKNSA-N 0 2 428.286 3.490 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000013552947 132349798 /nfs/dbraw/zinc/34/97/98/132349798.db2.gz UWBWOZGVDHPVJF-CPNJWEJPSA-N 0 2 432.392 3.061 50 10 IGCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000016671495 521962397 /nfs/dbraw/zinc/96/23/97/521962397.db2.gz IHQNWVQTFNKNTK-VZUCSPMQSA-N 0 2 438.223 3.380 50 10 IGCALN COC(=O)Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cccc(OC)c1OC ZINC000009191943 556254097 /nfs/dbraw/zinc/25/40/97/556254097.db2.gz PUULTIPMKJIUBP-MOSHPQCFSA-N 0 2 427.432 3.495 50 10 IGCALN O=C1NN(c2cccc(Br)c2)C(=O)/C1=C\c1cc(O)ccc1Br ZINC000013898499 556330403 /nfs/dbraw/zinc/33/04/03/556330403.db2.gz OHLCNLJFNRWILR-QPEQYQDCSA-N 0 2 438.075 3.379 50 10 IGCALN COc1cc(/C=C2/C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1O ZINC000015659902 556541618 /nfs/dbraw/zinc/54/16/18/556541618.db2.gz 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AVRBMIYLRDTUCP-XDHOZWIPSA-N 0 2 431.448 3.179 50 10 IGCALN COc1ccc(N2C(=O)C(=Cc3c(C)n(-c4ccccc4)[nH]c3=O)C(=O)NC2=S)cc1 ZINC000008768425 536657825 /nfs/dbraw/zinc/65/78/25/536657825.db2.gz JSAYAGXNYIBGCG-PDGQHHTCSA-N 0 2 434.477 3.154 50 10 IGCALN CC(Nc1ccc(S(N)(=O)=O)cc1)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000009290923 556273999 /nfs/dbraw/zinc/27/39/99/556273999.db2.gz URAVOYBAVAPYJS-PGMHBOJBSA-N 0 2 432.505 3.471 50 10 IGCALN CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O ZINC000009290923 556274002 /nfs/dbraw/zinc/27/40/02/556274002.db2.gz URAVOYBAVAPYJS-PGMHBOJBSA-N 0 2 432.505 3.471 50 10 IGCALN COc1c(OC(C)=O)ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1[N+](=O)[O-] ZINC000096564482 569401282 /nfs/dbraw/zinc/40/12/82/569401282.db2.gz AIHTUYKDRRAENE-UVTDQMKNSA-N 0 2 425.353 3.035 50 10 IGCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001213549 132240060 /nfs/dbraw/zinc/24/00/60/132240060.db2.gz ISWZAVBRKAJQAP-LICLKQGHSA-N 0 2 438.436 3.371 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1O ZINC000001213702 132240123 /nfs/dbraw/zinc/24/01/23/132240123.db2.gz BDWKGDHYWHOWLD-NTUHNPAUSA-N 0 2 431.242 3.138 50 10 IGCALN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c1O ZINC000009259569 132311450 /nfs/dbraw/zinc/31/14/50/132311450.db2.gz QNYKOYVLDHFKAP-SXGWCWSVSA-N 0 2 425.397 3.099 50 10 IGCALN CCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc1OC ZINC000027519914 557263480 /nfs/dbraw/zinc/26/34/80/557263480.db2.gz ACJYJEYVJYKPJS-GDNBJRDFSA-N 0 2 445.269 3.235 50 10 IGCALN CCC(=O)Nc1nc2c(cc(NS(=O)(=O)c3cccc4nsnc43)cc2OC)s1 ZINC000015863385 568849351 /nfs/dbraw/zinc/84/93/51/568849351.db2.gz IQICKDABDSMDKN-UHFFFAOYSA-N 0 2 449.539 3.459 50 10 IGCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)/C1=C/NN1CCCC[C@@H]1c1cccnc1 ZINC000009111548 132226731 /nfs/dbraw/zinc/22/67/31/132226731.db2.gz JMHSEWVRMMTIMI-ICFXLVBESA-N 0 2 441.491 3.433 50 10 IGCALN COc1cc(Br)cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1O ZINC000008440534 132281934 /nfs/dbraw/zinc/28/19/34/132281934.db2.gz QVVBEGQLFYFZOW-NVNXTCNLSA-N 0 2 445.269 3.447 50 10 IGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c5c(c3)CCCN5CCC4)C2=O)cc1 ZINC000009086403 132302202 /nfs/dbraw/zinc/30/22/02/132302202.db2.gz SMZZJKSIAJGWSJ-QNGOZBTKSA-N 0 2 431.492 3.451 50 10 IGCALN COc1ccccc1OCCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000009425677 132316681 /nfs/dbraw/zinc/31/66/81/132316681.db2.gz AAGLWBDOJYRFCH-XDJHFCHBSA-N 0 2 449.438 3.381 50 10 IGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)c1 ZINC000001058023 526141094 /nfs/dbraw/zinc/14/10/94/526141094.db2.gz OFGMYSJZVORGAY-RIYZIHGNSA-N 0 2 431.242 3.133 50 10 IGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1 ZINC000001203904 536598365 /nfs/dbraw/zinc/59/83/65/536598365.db2.gz UEXNFUUNSUZXAX-OQLLNIDSSA-N 0 2 431.242 3.133 50 10 IGCALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000015768768 556549921 /nfs/dbraw/zinc/54/99/21/556549921.db2.gz RNKGTSWPAGDGII-YBFXNURJSA-N 0 2 431.448 3.302 50 10 IGCALN CC(C)OC(=O)c1cc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1Cl ZINC000101357751 557275539 /nfs/dbraw/zinc/27/55/39/557275539.db2.gz HBGGNXOIDFVNSZ-LFIBNONCSA-N 0 2 427.844 3.484 50 10 IGCALN COc1cc(/C=C2\C(=O)NN(c3ccc(F)c(Cl)c3)C2=O)cc(Br)c1O ZINC000033406169 557334498 /nfs/dbraw/zinc/33/44/98/557334498.db2.gz RLKYWCSIOPUTBW-ONNFQVAWSA-N 0 2 441.640 3.417 50 10 IGCALN O=C1C(=CC=Cc2ccccc2)SC(=S)N1c1cc(O)n(-c2ccc(O)cc2)c1O ZINC000009494454 568883612 /nfs/dbraw/zinc/88/36/12/568883612.db2.gz LYJMYSXTWCCKND-UAYXSDCWSA-N 0 2 436.514 3.482 50 10 IGCALN COc1ccc(N2C(=O)C(=Cc3c(C)n(-c4ccccc4)[nH]c3=O)C(=O)NC2=S)cc1 ZINC000002305332 569271714 /nfs/dbraw/zinc/27/17/14/569271714.db2.gz JSAYAGXNYIBGCG-LDADJPATSA-N 0 2 434.477 3.154 50 10 IGCALN CCN1CC[NH+](Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc32)CC1 ZINC000020357573 569361490 /nfs/dbraw/zinc/36/14/90/569361490.db2.gz SYDXQZYBZMFBLX-UHFFFAOYSA-N 0 2 438.480 3.215 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1O ZINC000001177124 132238477 /nfs/dbraw/zinc/23/84/77/132238477.db2.gz GAJHKMVHSRSARL-NTUHNPAUSA-N 0 2 445.269 3.447 50 10 IGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1O ZINC000001192689 132239002 /nfs/dbraw/zinc/23/90/02/132239002.db2.gz WREOMEISHWCEEO-NTUHNPAUSA-N 0 2 431.242 3.138 50 10 IGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3Br)OCO4)C2=O)cc1 ZINC000003217465 132262212 /nfs/dbraw/zinc/26/22/12/132262212.db2.gz GLOLRLNXJLOBOM-AWNIVKPZSA-N 0 2 429.226 3.153 50 10 IGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1Cl ZINC000009075955 132302090 /nfs/dbraw/zinc/30/20/90/132302090.db2.gz ZWJYTTJXBYQGHW-YFHOEESVSA-N 0 2 425.622 3.371 50 10 IGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000009259994 132311377 /nfs/dbraw/zinc/31/13/77/132311377.db2.gz XCRFHBBTLDWGKW-MLPAPPSSSA-N 0 2 445.815 3.240 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccc(I)c3)C2=O)c1 ZINC000009288376 132312716 /nfs/dbraw/zinc/31/27/16/132312716.db2.gz ZFJXOXCAVPGANS-XNTDXEJSSA-N 0 2 432.217 3.266 50 10 IGCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O ZINC000001228175 555686220 /nfs/dbraw/zinc/68/62/20/555686220.db2.gz FLBVPMBNCPKOPW-KPKJPENVSA-N 0 2 438.075 3.379 50 10 IGCALN O=c1c2ccc([O-])c(C[NH+]3CCN(CCO)CC3)c2oc(C(F)(F)F)c1-c1ccccc1 ZINC000001279257 568775945 /nfs/dbraw/zinc/77/59/45/568775945.db2.gz ODRQOTDSAOSCOZ-UHFFFAOYSA-N 0 2 448.441 3.294 50 10 IGCALN O=c1c2ccc([O-])c(CN3CC[NH+](CCO)CC3)c2oc(C(F)(F)F)c1-c1ccccc1 ZINC000001279257 568775947 /nfs/dbraw/zinc/77/59/47/568775947.db2.gz ODRQOTDSAOSCOZ-UHFFFAOYSA-N 0 2 448.441 3.294 50 10 IGCALN COC(=O)c1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000000722492 132229847 /nfs/dbraw/zinc/22/98/47/132229847.db2.gz SEYMKYPLEDOIRO-RVDMUPIBSA-N 0 2 449.419 3.478 50 10 IGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCC2)o1 ZINC000001186699 132238843 /nfs/dbraw/zinc/23/88/43/132238843.db2.gz PYCNWSIXOUYYTH-RVDMUPIBSA-N 0 2 430.258 3.309 50 10 IGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(I)cc3)C2=O)cc1 ZINC000001208508 132239855 /nfs/dbraw/zinc/23/98/55/132239855.db2.gz IUGWPUSJTOOIAP-XNTDXEJSSA-N 0 2 432.217 3.266 50 10 IGCALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1OC ZINC000001210660 132239863 /nfs/dbraw/zinc/23/98/63/132239863.db2.gz KWUNHDIAPICNFZ-GXDHUFHOSA-N 0 2 445.269 3.441 50 10 IGCALN CCC(=O)NCCc1c(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)[nH]c2ccccc21 ZINC000002418077 132254131 /nfs/dbraw/zinc/25/41/31/132254131.db2.gz JPGNGOOGASTQFZ-QGOAFFKASA-N 0 2 448.454 3.247 50 10 IGCALN O=C1NC(=O)N(c2cccnc2)C(=O)/C1=C\c1cccn1-c1ccc(Br)cc1 ZINC000009260252 132311532 /nfs/dbraw/zinc/31/15/32/132311532.db2.gz JLCKJEUBZHJWQO-BOPFTXTBSA-N 0 2 437.253 3.301 50 10 IGCALN COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C1=O)OCO2 ZINC000015013113 556484138 /nfs/dbraw/zinc/48/41/38/556484138.db2.gz OPJQEKSWPWJECR-YHYXMXQVSA-N 0 2 435.219 3.397 50 10 IGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000100195315 557247052 /nfs/dbraw/zinc/24/70/52/557247052.db2.gz QHKWERGKKORRBD-FEEIMYBTSA-N 0 2 438.896 3.053 50 10 IGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3I)C2=O)c1 ZINC000101350861 557280162 /nfs/dbraw/zinc/28/01/62/557280162.db2.gz XKJRZGWHSNSLSG-JLHYYAGUSA-N 0 2 447.232 3.178 50 10 IGCALN COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@H](C(=O)[O-])C4)c3oc2=O)c1 ZINC000094993374 569355958 /nfs/dbraw/zinc/35/59/58/569355958.db2.gz BXRUOTGNUPNFLC-HNNXBMFYSA-N 0 2 439.464 3.479 50 10 IGCALN COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+]4CCC[C@H](C(=O)[O-])C4)c3oc2=O)c1 ZINC000094993374 569355959 /nfs/dbraw/zinc/35/59/59/569355959.db2.gz BXRUOTGNUPNFLC-HNNXBMFYSA-N 0 2 439.464 3.479 50 10 IGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccc(O)cc1)CC(=O)O2 ZINC000096222200 569386982 /nfs/dbraw/zinc/38/69/82/569386982.db2.gz IIUWPMBVLWMVKF-CYBMUJFWSA-N 0 2 448.383 3.429 50 10 IGCALN O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096222200 569386983 /nfs/dbraw/zinc/38/69/83/569386983.db2.gz IIUWPMBVLWMVKF-CYBMUJFWSA-N 0 2 448.383 3.429 50 10 IGCALN