smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CSCc1n[nH]c(=O)[nH]1)NCc1cc(C(=O)c2ccccc2)ccc1O ZINC000008782365 204290587 /nfs/dbraw/zinc/29/05/87/204290587.db2.gz FIKKQWDWLDKTJR-UHFFFAOYSA-N 0 2 398.444 1.584 40 10 GDCBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c1 ZINC000408963146 231136543 /nfs/dbraw/zinc/13/65/43/231136543.db2.gz XIVIKTVXALVFLY-LICLKQGHSA-N 0 2 393.399 1.834 40 10 GDCBLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000000875958 136193023 /nfs/dbraw/zinc/19/30/23/136193023.db2.gz QOFULCQCGUTZKY-RVDMUPIBSA-N 0 2 385.351 1.922 40 10 GDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1C ZINC000409224155 231183385 /nfs/dbraw/zinc/18/33/85/231183385.db2.gz KZDBZFRHPDUXBP-YVLHZVERSA-N 0 2 393.399 1.834 40 10 GDCBLN CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935979 206100579 /nfs/dbraw/zinc/10/05/79/206100579.db2.gz OHGJBYWBOMBPGP-OUJBWJOFSA-N 0 2 393.274 1.085 40 10 GDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1 ZINC000408963460 533997189 /nfs/dbraw/zinc/99/71/89/533997189.db2.gz NZCRCKPUPGWDQQ-MHWRWJLKSA-N 0 2 395.371 1.226 40 10 GDCBLN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000016607573 530565444 /nfs/dbraw/zinc/56/54/44/530565444.db2.gz HFBXVASAKIYZSN-VMPITWQZSA-N 0 2 381.175 1.882 40 10 GDCBLN CCN1C(=O)[C@H]2[C@H](c3ccccc3O)[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]2C1=O ZINC000004547006 204052207 /nfs/dbraw/zinc/05/22/07/204052207.db2.gz GPLDLWKDASQXAC-KHSSZTOVSA-N 0 2 378.450 1.234 40 10 GDCBLN NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000409220301 534340485 /nfs/dbraw/zinc/34/04/85/534340485.db2.gz WKXSFAYFCLJAPQ-NVNXTCNLSA-N 0 2 399.790 1.871 40 10 GDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 ZINC000408898028 231126280 /nfs/dbraw/zinc/12/62/80/231126280.db2.gz KQQKCFHXKCYEEJ-XNTDXEJSSA-N 0 2 390.399 1.852 40 10 GDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000408947274 231133990 /nfs/dbraw/zinc/13/39/90/231133990.db2.gz BPWUQCAYOSOTKJ-LFYBBSHMSA-N 0 2 380.312 1.810 40 10 GDCBLN CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935981 206099626 /nfs/dbraw/zinc/09/96/26/206099626.db2.gz OHGJBYWBOMBPGP-OPQQBVKSSA-N 0 2 393.274 1.085 40 10 GDCBLN Cn1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2n(C)c1=O ZINC000408903617 231127065 /nfs/dbraw/zinc/12/70/65/231127065.db2.gz UORVAMUPVRPFFQ-NTEUORMPSA-N 0 2 394.362 1.683 40 10 GDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1 ZINC000408904645 231127207 /nfs/dbraw/zinc/12/72/07/231127207.db2.gz MOWYSRBNLYVJKM-MHWRWJLKSA-N 0 2 379.372 1.526 40 10 GDCBLN O=C1NC(=S)SC1/N=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123455 205649884 /nfs/dbraw/zinc/64/98/84/205649884.db2.gz JASDKKLDKSPVOE-PVAXWEITSA-N 0 2 394.463 1.835 40 10 GDCBLN O=C1NC(=S)S[C@H]1/N=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123455 205649888 /nfs/dbraw/zinc/64/98/88/205649888.db2.gz JASDKKLDKSPVOE-PVAXWEITSA-N 0 2 394.463 1.835 40 10 GDCBLN CCOC(=O)[C@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935980 206100455 /nfs/dbraw/zinc/10/04/55/206100455.db2.gz OHGJBYWBOMBPGP-GBIKHYSHSA-N 0 2 393.274 1.085 40 10 GDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc2c(c1)OCCO2 ZINC000408956502 231134972 /nfs/dbraw/zinc/13/49/72/231134972.db2.gz XQXNLFJZEDIIMH-NTUHNPAUSA-N 0 2 394.339 1.853 40 10 GDCBLN O=C1NC(=O)C(=Cc2cc(Cl)cc(I)c2O)C(=O)N1 ZINC000408921187 534785201 /nfs/dbraw/zinc/78/52/01/534785201.db2.gz ANAGGNBMVRGCJO-UHFFFAOYSA-N 0 2 392.536 1.400 40 10 GDCBLN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000016428012 570924455 /nfs/dbraw/zinc/92/44/55/570924455.db2.gz QOFULCQCGUTZKY-PTNGSMBKSA-N 0 2 385.351 1.922 40 10 GDCBLN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000409019036 231147996 /nfs/dbraw/zinc/14/79/96/231147996.db2.gz XVNLXTKGSPNVOZ-ACCUITESSA-N 0 2 385.351 1.922 40 10 GDCBLN Cc1[nH]n(-c2ccc(Br)c(C)c2C)c(=O)c1C=Nc1nn[nH]n1 ZINC000408536397 531249182 /nfs/dbraw/zinc/24/91/82/531249182.db2.gz WKLYZGZKBQDWPC-POHAHGRESA-N 0 2 376.218 2.298 40 10 GDCBLN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O ZINC000409389426 533049267 /nfs/dbraw/zinc/04/92/67/533049267.db2.gz AZKLDXWDEOCBEA-MDWZMJQESA-N 0 2 383.360 1.774 40 10 GDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000408937764 533472856 /nfs/dbraw/zinc/47/28/56/533472856.db2.gz JTPINQMGIZSMTO-MDWZMJQESA-N 0 2 383.316 1.975 40 10 GDCBLN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(OC)c1 ZINC000409394040 231200618 /nfs/dbraw/zinc/20/06/18/231200618.db2.gz UTHJAOKPFYARJH-GXDHUFHOSA-N 0 2 383.360 1.774 40 10 GDCBLN CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](CCSC)(C(=O)[O-])[NH2+][C@@H]2c1ccccc1O ZINC000004547012 204052625 /nfs/dbraw/zinc/05/26/25/204052625.db2.gz GPLDLWKDASQXAC-KYZVSKTDSA-N 0 2 378.450 1.234 40 10 GDCBLN NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000409224667 534338718 /nfs/dbraw/zinc/33/87/18/534338718.db2.gz NALHEIGNIOCHQR-NTEUORMPSA-N 0 2 399.790 1.871 40 10 GDCBLN COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1O ZINC000408956459 231135537 /nfs/dbraw/zinc/13/55/37/231135537.db2.gz WYWMJNCBWANRJF-GHXNOFRVSA-N 0 2 382.328 1.796 40 10 GDCBLN COC(=O)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1 ZINC000408951080 533959283 /nfs/dbraw/zinc/95/92/83/533959283.db2.gz KXELAGNQORFFMR-RIYZIHGNSA-N 0 2 394.339 1.868 40 10 GDCBLN Cc1[nH]n(-c2ccc(I)cc2)c(=O)c1C=Nn1cnnc1 ZINC000101123576 530823751 /nfs/dbraw/zinc/82/37/51/530823751.db2.gz WZWGWBVNTPSFIA-WUXMJOGZSA-N 0 2 394.176 1.733 40 10 GDCBLN O=C1NC(=S)SC1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123451 530837250 /nfs/dbraw/zinc/83/72/50/530837250.db2.gz JASDKKLDKSPVOE-SHYALIGYSA-N 0 2 394.463 1.835 40 10 GDCBLN O=C1NC(=S)S[C@@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123451 530837253 /nfs/dbraw/zinc/83/72/53/530837253.db2.gz JASDKKLDKSPVOE-SHYALIGYSA-N 0 2 394.463 1.835 40 10 GDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000409224038 534334345 /nfs/dbraw/zinc/33/43/45/534334345.db2.gz JZWWYONAJNHNPN-MDWZMJQESA-N 0 2 399.790 1.871 40 10 GDCBLN NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000409225555 534339488 /nfs/dbraw/zinc/33/94/88/534339488.db2.gz POVUDXWLDIXDMA-DHDCSXOGSA-N 0 2 383.335 1.356 40 10 GDCBLN CCc1cc(Br)ccc1N1C(=O)NC(=O)C(=CNCCO)C1=O ZINC000408530843 529509151 /nfs/dbraw/zinc/50/91/51/529509151.db2.gz JRHRMALZJVMBGY-DHZHZOJOSA-N 0 2 382.214 1.060 40 10 GDCBLN CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000013451002 570847563 /nfs/dbraw/zinc/84/75/63/570847563.db2.gz OHGJBYWBOMBPGP-KWBADKCTSA-N 0 2 393.274 1.085 40 10 GDCBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)c(O)c1 ZINC000408890181 231125233 /nfs/dbraw/zinc/12/52/33/231125233.db2.gz PFLCALZJQPECSC-VGOFMYFVSA-N 0 2 383.316 1.975 40 10 GDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000408904984 534334097 /nfs/dbraw/zinc/33/40/97/534334097.db2.gz RMYAKALSQFDIOF-OVCLIPMQSA-N 0 2 399.790 1.871 40 10 GDCBLN O=C1NC(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000006926385 570499058 /nfs/dbraw/zinc/49/90/58/570499058.db2.gz PZJKWYGGAJKWSI-QPEQYQDCSA-N 0 2 381.300 1.990 40 10 GDCBLN COc1ccc(N2C(=O)NC(=O)C(=CNNc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000408529066 533996808 /nfs/dbraw/zinc/99/68/08/533996808.db2.gz GWCYTGVYUPBEHT-GDNBJRDFSA-N 0 2 397.347 1.687 40 10 GDCBLN NC1=NC(=O)C(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(N)=N1 ZINC000017021109 570937034 /nfs/dbraw/zinc/93/70/34/570937034.db2.gz ZNXCGUZAGPHINQ-QURGRASLSA-N 0 2 386.397 1.958 40 10 GDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000408953980 231134680 /nfs/dbraw/zinc/13/46/80/231134680.db2.gz QSQAEHZFLIAFJR-NTUHNPAUSA-N 0 2 381.300 1.990 40 10 GDCBLN CCc1cc(Br)ccc1N1C(=O)NC(=O)C(=CNC(C)=O)C1=O ZINC000408529745 529509234 /nfs/dbraw/zinc/50/92/34/529509234.db2.gz HUXINPBTVRDZAG-YRNVUSSQSA-N 0 2 380.198 1.614 40 10 GDCBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1 ZINC000408965274 529662342 /nfs/dbraw/zinc/66/23/42/529662342.db2.gz VETWVWKIVBZTIS-GZTJUZNOSA-N 0 2 393.399 1.780 40 10 GDCBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c1 ZINC000408962640 231136162 /nfs/dbraw/zinc/13/61/62/231136162.db2.gz ISSNFENODSMKNO-MHWRWJLKSA-N 0 2 379.372 1.526 40 10 GDCBLN CCOc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccncc3)C1=O)OCO2 ZINC000409391662 528338493 /nfs/dbraw/zinc/33/84/93/528338493.db2.gz JFDOYWPIYCFMMR-NTUHNPAUSA-N 0 2 381.344 1.875 40 10 GDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(N)=O)C2=O)cc1C ZINC000409225347 231183613 /nfs/dbraw/zinc/18/36/13/231183613.db2.gz OOVAUQMFJJKSTB-MHWRWJLKSA-N 0 2 393.399 1.834 40 10 GDCBLN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000018153563 207093544 /nfs/dbraw/zinc/09/35/44/207093544.db2.gz QZSFRVURQJOQBW-VHEBQXMUSA-N 0 2 393.410 1.318 40 10 GDCBLN O=C1NC(=O)/C(=C\c2cc(O)c(O)c(Br)c2Br)N1 ZINC000111504606 534784895 /nfs/dbraw/zinc/78/48/95/534784895.db2.gz UVAPWQGNAHVDKV-DAFODLJHSA-N 0 2 377.976 1.803 40 10 GDCBLN COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(OC)c1 ZINC000409231749 231184177 /nfs/dbraw/zinc/18/41/77/231184177.db2.gz KIGYZPFGCLEPBY-NTEUORMPSA-N 0 2 383.360 1.774 40 10 GDCBLN CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@@]1(O)C(F)(F)F ZINC000013450993 570847588 /nfs/dbraw/zinc/84/75/88/570847588.db2.gz OHGJBYWBOMBPGP-CWSCBRNRSA-N 0 2 393.274 1.085 40 10 GDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000408950476 231133847 /nfs/dbraw/zinc/13/38/47/231133847.db2.gz KMMQIXJVWNOSBO-WUXMJOGZSA-N 0 2 397.299 1.696 40 10 GDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)cc1 ZINC000001175091 570254095 /nfs/dbraw/zinc/25/40/95/570254095.db2.gz ROJRVDCFDPDULK-ZROIWOOFSA-N 0 2 396.355 1.854 40 10 GDCBLN O=C1NC(=S)SC1/N=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123446 530837318 /nfs/dbraw/zinc/83/73/18/530837318.db2.gz JASDKKLDKSPVOE-FJTVPBJSSA-N 0 2 394.463 1.835 40 10 GDCBLN O=C1NC(=S)S[C@@H]1/N=N\c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123446 530837320 /nfs/dbraw/zinc/83/73/20/530837320.db2.gz JASDKKLDKSPVOE-FJTVPBJSSA-N 0 2 394.463 1.835 40 10 GDCBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(N)=O)cc2)C1=O ZINC000408966049 529586060 /nfs/dbraw/zinc/58/60/60/529586060.db2.gz YUNLAEGYJREOFR-LFIBNONCSA-N 0 2 393.399 1.780 40 10 GDCBLN Nc1nc(N)c(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)n1 ZINC000018167153 210213936 /nfs/dbraw/zinc/21/39/36/210213936.db2.gz MUBSURZHUGSXTH-GHVJWSGMSA-N 0 2 385.413 1.834 40 10 GDCBLN CCOC(=O)c1c(O)c2c(ccc3c2C(=O)c2ccccc2C3=O)n1C(C)=O ZINC000096169041 211316184 /nfs/dbraw/zinc/31/61/84/211316184.db2.gz JZEWSRKCCZNWLH-QGZVFWFLSA-N 0 2 377.352 1.943 40 10 GDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000408966906 534334684 /nfs/dbraw/zinc/33/46/84/534334684.db2.gz RFBOCXCLXIIPJT-OQLLNIDSSA-N 0 2 383.335 1.356 40 10 GDCBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c1C ZINC000408904510 231127318 /nfs/dbraw/zinc/12/73/18/231127318.db2.gz KQZDPWYTOIJMFT-MHWRWJLKSA-N 0 2 393.399 1.834 40 10 GDCBLN Cc1cc(Br)c(N2C(=O)NC(=O)C(=CNCCCO)C2=O)cc1C ZINC000006500613 530541403 /nfs/dbraw/zinc/54/14/03/530541403.db2.gz WLDVVPYDIXHKNQ-FLIBITNWSA-N 0 2 396.241 1.505 40 10 GDCBLN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(C)(=O)=O)ccc1O ZINC000011615867 209138876 /nfs/dbraw/zinc/13/88/76/209138876.db2.gz KMZYWUSYINGDDN-LLVKDONJSA-N 0 2 383.344 1.930 40 10 GDCBLN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(C)(=O)=O)ccc1O ZINC000011615867 209138882 /nfs/dbraw/zinc/13/88/82/209138882.db2.gz KMZYWUSYINGDDN-LLVKDONJSA-N 0 2 383.344 1.930 40 10 GDCBLN NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000409219427 534340594 /nfs/dbraw/zinc/34/05/94/534340594.db2.gz MKSHTQYRCMHKHC-DHDCSXOGSA-N 0 2 399.790 1.871 40 10 GDCBLN NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000409224322 534342712 /nfs/dbraw/zinc/34/27/12/534342712.db2.gz KKDKDPHFFSNPKZ-NTEUORMPSA-N 0 2 383.335 1.356 40 10 GDCBLN CCOC(=O)[C@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=O)N[C@]1(O)C(F)(F)F ZINC000033935982 570647335 /nfs/dbraw/zinc/64/73/35/570647335.db2.gz OHGJBYWBOMBPGP-GIPNMCIBSA-N 0 2 393.274 1.085 40 10 GDCBLN COC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-] ZINC000107570449 570757281 /nfs/dbraw/zinc/75/72/81/570757281.db2.gz ZBWATIQOCLZTTH-UVTDQMKNSA-N 0 2 397.343 1.608 40 10 GDCBLN CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c(O)[nH]c(=O)[nH]c1=O ZINC000100947787 211394699 /nfs/dbraw/zinc/39/46/99/211394699.db2.gz HFBXVASAKIYZSN-YVMONPNESA-N 0 2 381.175 1.882 40 10 GDCBLN Cc1cc(N2C(=O)NC(=O)C(=CN(C)CCO)C2=O)c(C)cc1Br ZINC000408535533 231054326 /nfs/dbraw/zinc/05/43/26/231054326.db2.gz YVEVYOLMOCQZKV-DHZHZOJOSA-N 0 2 396.241 1.457 40 10 GDCBLN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104090675 570297557 /nfs/dbraw/zinc/29/75/57/570297557.db2.gz OKFQVJIRGSPFQA-MRCUWXFGSA-N 0 2 388.369 1.476 40 10 GDCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1C ZINC000408966145 231137304 /nfs/dbraw/zinc/13/73/04/231137304.db2.gz ZCLXQXCHORTDSE-LICLKQGHSA-N 0 2 393.399 1.834 40 10 GDCBLN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000018141009 210214849 /nfs/dbraw/zinc/21/48/49/210214849.db2.gz KANOSDATHMBFNI-QZQOTICOSA-N 0 2 387.381 1.257 40 10 GDCBLN O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000409199063 231178476 /nfs/dbraw/zinc/17/84/76/231178476.db2.gz AXCFOZSNVDSARC-AWNIVKPZSA-N 0 2 381.300 1.990 40 10 GDCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)cc1 ZINC000006441540 570480186 /nfs/dbraw/zinc/48/01/86/570480186.db2.gz WIGHSYXRXJYBJG-VBKFSLOCSA-N 0 2 397.387 1.791 40 10 GDCBLN Cn1c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2n(C)c1=O ZINC000408526175 231049985 /nfs/dbraw/zinc/04/99/85/231049985.db2.gz AUFJECORAFTSJU-SDNWHVSQSA-N 0 2 391.387 1.456 40 10 GDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3O)C2=O)cc1 ZINC000408892614 534184793 /nfs/dbraw/zinc/18/47/93/534184793.db2.gz DAEFVLHSYDMVDL-OQLLNIDSSA-N 0 2 396.355 1.854 40 10 GDCBLN NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000409223626 534342847 /nfs/dbraw/zinc/34/28/47/534342847.db2.gz HHMCBQWQNYJGSL-NTEUORMPSA-N 0 2 399.790 1.871 40 10 GDCBLN CCOC(=O)c1c(O)c2c(ccc3c2C(=O)c2ccccc2C3=O)n1C(C)=O ZINC000003844875 570351485 /nfs/dbraw/zinc/35/14/85/570351485.db2.gz JZEWSRKCCZNWLH-KRWDZBQOSA-N 0 2 377.352 1.943 40 10 GDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccccc1[N+](=O)[O-] ZINC000408956487 231135451 /nfs/dbraw/zinc/13/54/51/231135451.db2.gz XKUMLTHPZUPQLN-KPKJPENVSA-N 0 2 381.300 1.990 40 10 GDCBLN Nc1nc(N)c(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)n1 ZINC000104090378 570297584 /nfs/dbraw/zinc/29/75/84/570297584.db2.gz MUBSURZHUGSXTH-FCQUAONHSA-N 0 2 385.413 1.834 40 10 GDCBLN O=C1NC(=S)SC1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123460 530837791 /nfs/dbraw/zinc/83/77/91/530837791.db2.gz JASDKKLDKSPVOE-IEBXDZTQSA-N 0 2 394.463 1.835 40 10 GDCBLN O=C1NC(=S)S[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000104123460 530837793 /nfs/dbraw/zinc/83/77/93/530837793.db2.gz JASDKKLDKSPVOE-IEBXDZTQSA-N 0 2 394.463 1.835 40 10 GDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409213684 533473104 /nfs/dbraw/zinc/47/31/04/533473104.db2.gz VIZLVSSAXRXKPO-WUXMJOGZSA-N 0 2 399.315 1.681 40 10 GDCBLN NC1=NC(=O)C(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(N)=N1 ZINC000104090404 570297472 /nfs/dbraw/zinc/29/74/72/570297472.db2.gz ZNXCGUZAGPHINQ-DQRAZIAOSA-N 0 2 386.397 1.958 40 10 GDCBLN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(C)(=O)=O)ccc1O ZINC000011615868 212078222 /nfs/dbraw/zinc/07/82/22/212078222.db2.gz KMZYWUSYINGDDN-NSHDSACASA-N 0 2 383.344 1.930 40 10 GDCBLN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(C)(=O)=O)ccc1O ZINC000011615868 212078225 /nfs/dbraw/zinc/07/82/25/212078225.db2.gz KMZYWUSYINGDDN-NSHDSACASA-N 0 2 383.344 1.930 40 10 GDCBLN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000014904609 221318553 /nfs/dbraw/zinc/31/85/53/221318553.db2.gz AXOLUZNOGKCEPU-BSKOKIOFSA-N 0 2 394.455 1.823 40 10 GDCBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000409203816 534184664 /nfs/dbraw/zinc/18/46/64/534184664.db2.gz YZTVZBLUYANTEB-RIYZIHGNSA-N 0 2 394.339 1.868 40 10 GDCBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(OC)c1OC ZINC000409391110 231200102 /nfs/dbraw/zinc/20/01/02/231200102.db2.gz HFWKMVLQARWVLE-JLHYYAGUSA-N 0 2 383.360 1.774 40 10 GDCBLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)ccc1N1CCOCC1 ZINC000409395215 231201106 /nfs/dbraw/zinc/20/11/06/231201106.db2.gz LCALEKOVXVEQOR-GHRIWEEISA-N 0 2 392.415 1.893 40 10 GDCBLN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O ZINC000100931087 530823901 /nfs/dbraw/zinc/82/39/01/530823901.db2.gz GOESNRJVRRIECB-UHFFFAOYSA-N 0 2 391.181 1.398 40 10 GDCBLN O=C(C[C@H]1SC(=O)NC1=O)Oc1ccc(C=C2SC(=S)NC2=O)cc1 ZINC000014904610 221319649 /nfs/dbraw/zinc/31/96/49/221319649.db2.gz AXOLUZNOGKCEPU-HYHWUIIZSA-N 0 2 394.455 1.823 40 10 GDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408904548 534334058 /nfs/dbraw/zinc/33/40/58/534334058.db2.gz LGJAZNIKRCKZOP-UKTHLTGXSA-N 0 2 383.335 1.356 40 10 GDCBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408965229 534334646 /nfs/dbraw/zinc/33/46/46/534334646.db2.gz UVOZKJMUYZCMSK-OVCLIPMQSA-N 0 2 383.335 1.356 40 10 GDCBLN Cn1c2ccc(/C=C3\C(=O)NC(=O)N(c4ccccc4)C3=O)cc2n(C)c1=O ZINC000409091654 231158411 /nfs/dbraw/zinc/15/84/11/231158411.db2.gz RDHVDTSNZQKCEO-GXDHUFHOSA-N 0 2 376.372 1.543 40 10 GDCBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(OC)c1OC ZINC000409391203 533472658 /nfs/dbraw/zinc/47/26/58/533472658.db2.gz HXZJTWWTKUBGOC-MDWZMJQESA-N 0 2 383.360 1.774 40 10 GDCBLN COCCCNC=C1C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000006500910 530541032 /nfs/dbraw/zinc/54/10/32/530541032.db2.gz ZPFQGUVCYOYRFR-XFXZXTDPSA-N 0 2 396.241 1.850 40 10 GDCBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408949452 231134057 /nfs/dbraw/zinc/13/40/57/231134057.db2.gz ICZXGYOTBWLBLM-NTUHNPAUSA-N 0 2 381.300 1.990 40 10 GDCBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1O ZINC000013425349 536596825 /nfs/dbraw/zinc/59/68/25/536596825.db2.gz QWXATHMXKXZNGG-WUXMJOGZSA-N 0 2 382.328 1.796 40 10 GDCBLN