smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N([O-])[C@@]2(C=CCCC2)C(=O)C12CCCCC2 ZINC000000075848 342673117 /nfs/dbraw/zinc/67/31/17/342673117.db2.gz AVMIEYIZJRCRGK-CQSZACIVSA-N -1 1 249.310 2.216 40 30 BEEBMM CC(=O)C(C(C)=O)=C([O-])c1ccccc1[N+](=O)[O-] ZINC000100988216 188322484 /nfs/dbraw/zinc/32/24/84/188322484.db2.gz ALSJYPITBGYBJZ-YRNVUSSQSA-N -1 1 249.222 2.199 40 30 BEEBMM CS[C@@H](C)C(=O)C1=C([O-])c2ccccc2C1=O ZINC000002692938 371632858 /nfs/dbraw/zinc/63/28/58/371632858.db2.gz WCXLLQDNYXOHJW-ZETCQYMHSA-N -1 1 248.303 2.473 40 30 BEEBMM S=c1[n-]ncn1N=Cc1ccccc1Cl ZINC000001635504 183315292 /nfs/dbraw/zinc/31/52/92/183315292.db2.gz KIWDIADXVMTKPN-XGICHPGQSA-N -1 1 238.703 2.476 40 30 BEEBMM [O-]/N=C(\c1ccccc1)c1cc(O)ccc1O ZINC000005946170 384138412 /nfs/dbraw/zinc/13/84/12/384138412.db2.gz JWGKUAYCNSMLSH-BUHFOSPRSA-N -1 1 229.235 2.324 40 30 BEEBMM 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JHARULSMJVOMKF-DXNYSGJVSA-N -1 1 239.115 2.082 40 30 BEEBMM [O-]/N=C(\Cl)c1ccc(/C(Cl)=N\O)cc1 ZINC000104082699 384797233 /nfs/dbraw/zinc/79/72/33/384797233.db2.gz UFBYAIYUSCRMGC-NTLHZVPKSA-N -1 1 233.054 2.436 40 30 BEEBMM [O-]/N=C(/Cl)c1ccc(/C(Cl)=N/O)cc1 ZINC000104082699 384797239 /nfs/dbraw/zinc/79/72/39/384797239.db2.gz UFBYAIYUSCRMGC-NTLHZVPKSA-N -1 1 233.054 2.436 40 30 BEEBMM COc1cc(/C=N\[O-])c(SC)cc1OC ZINC000104220048 384812624 /nfs/dbraw/zinc/81/26/24/384812624.db2.gz XLAGEJULZYXRQW-WDZFZDKYSA-N -1 1 227.285 2.234 40 30 BEEBMM CCCCCC=NNc1nc(C)cc(=O)[n-]1 ZINC000008617662 187249061 /nfs/dbraw/zinc/24/90/61/187249061.db2.gz XQJXFRREHXVMNQ-KPKJPENVSA-N -1 1 222.292 2.056 40 30 BEEBMM Cc1cc([O-])c(C#N)cc1Br ZINC000117315301 370904181 /nfs/dbraw/zinc/90/41/81/370904181.db2.gz TYLWGQOYOPWHQE-UHFFFAOYSA-N -1 1 212.046 2.335 40 30 BEEBMM Cc1cc(Br)cc(/C=N/[O-])c1O ZINC000117316937 384169019 /nfs/dbraw/zinc/16/90/19/384169019.db2.gz LRICXPRDKYHTPD-ONNFQVAWSA-N -1 1 230.061 2.271 40 30 BEEBMM [O-]/N=C1\COC(C(F)(F)F)(C(F)(F)F)C1 ZINC000100467961 384643850 /nfs/dbraw/zinc/64/38/50/384643850.db2.gz HTRRXCXXRORWGE-DXNYSGJVSA-N -1 1 237.099 2.100 40 30 BEEBMM [O-]/N=C\c1ccc(Br)s1 ZINC000012359046 388681447 /nfs/dbraw/zinc/68/14/47/388681447.db2.gz URLSTLFAZRSULI-CLTKARDFSA-N -1 1 206.064 2.319 40 30 BEEBMM [O-]N=Cc1ccc(Br)s1 ZINC000252370137 527643347 /nfs/dbraw/zinc/64/33/47/527643347.db2.gz URLSTLFAZRSULI-UHFFFAOYSA-N -1 1 206.064 2.319 40 30 BEEBMM CC(=O)C(C(C)=O)=C([O-])c1ccc([N+](=O)[O-])cc1 ZINC000100988224 191063928 /nfs/dbraw/zinc/06/39/28/191063928.db2.gz DGEVYEOSOYUMMB-YRNVUSSQSA-N -1 1 249.222 2.199 40 30 BEEBMM CC/C(=N\[O-])c1ccc(OC)cc1OC ZINC000005414730 384114479 /nfs/dbraw/zinc/11/44/79/384114479.db2.gz VZWNXHHQJOTZDG-ZRDIBKRKSA-N -1 1 209.245 2.292 40 30 BEEBMM C/C(=N\[O-])C(C)(C)S(=O)(=O)c1ccccc1 ZINC000019681022 342953636 /nfs/dbraw/zinc/95/36/36/342953636.db2.gz CIEIGDHFDRLFJM-FMIVXFBMSA-N -1 1 241.312 2.089 40 30 BEEBMM S=c1[n-]ncn1N=Cc1ccccc1Cl ZINC000005411212 183314591 /nfs/dbraw/zinc/31/45/91/183314591.db2.gz KIWDIADXVMTKPN-LFYBBSHMSA-N -1 1 238.703 2.476 40 30 BEEBMM [O-]/N=C(\Cl)c1ccc(/C(Cl)=N/O)cc1 ZINC000017421216 384489808 /nfs/dbraw/zinc/48/98/08/384489808.db2.gz UFBYAIYUSCRMGC-OXAWKVHCSA-N -1 1 233.054 2.436 40 30 BEEBMM [O-]/N=C/c1cc(Br)ccc1F ZINC000002516782 388841182 /nfs/dbraw/zinc/84/11/82/388841182.db2.gz JXINJMATTXHEET-ONNFQVAWSA-N -1 1 218.025 2.396 40 30 BEEBMM Cc1n[n-]c(=S)n1N=Cc1ccccc1 ZINC000005603325 398033958 /nfs/dbraw/zinc/03/39/58/398033958.db2.gz TZLIZRNPRQZEQW-YRNVUSSQSA-N -1 1 218.285 2.131 40 30 BEEBMM O=C1C=CC(=O)c2c([O-])c3ccccc3cc21 ZINC000001613555 342706045 /nfs/dbraw/zinc/70/60/45/342706045.db2.gz WRNLLFFUMFNHNF-UHFFFAOYSA-N -1 1 224.215 2.481 40 30 BEEBMM Clc1ccc(C=Nc2nnn[n-]2)c(Cl)c1 ZINC000001726507 342711381 /nfs/dbraw/zinc/71/13/81/342711381.db2.gz KEOITBYEMBFJQV-NYYWCZLTSA-N -1 1 242.069 2.257 40 30 BEEBMM Clc1ccc(C=Nc2nn[n-]n2)c(Cl)c1 ZINC000001726507 342711383 /nfs/dbraw/zinc/71/13/83/342711383.db2.gz KEOITBYEMBFJQV-NYYWCZLTSA-N -1 1 242.069 2.257 40 30 BEEBMM O=[N+]([O-])C=N[N-]c1ccc2ccccc2c1 ZINC000020534107 342989898 /nfs/dbraw/zinc/98/98/98/342989898.db2.gz YYXCMCDLDSISNV-XYOKQWHBSA-N -1 1 215.212 2.472 40 30 BEEBMM COc1cc(/C=N/[O-])c(SC)cc1OC ZINC000017128815 342921249 /nfs/dbraw/zinc/92/12/49/342921249.db2.gz XLAGEJULZYXRQW-IZZDOVSWSA-N -1 1 227.285 2.234 40 30 BEEBMM O=C(C=C([O-])c1cccnc1)C(F)(F)F ZINC000100925214 387519966 /nfs/dbraw/zinc/51/99/66/387519966.db2.gz QKVQUDIPDPLURP-YWEYNIOJSA-N -1 1 217.146 2.269 40 30 BEEBMM [O-]N=C1c2cc(O)ccc2-c2ccc(O)cc21 ZINC000225746884 527643164 /nfs/dbraw/zinc/64/31/64/527643164.db2.gz OYAZVRAPQUJBFI-UHFFFAOYSA-N -1 1 227.219 2.305 40 30 BEEBMM Cc1ccc(C(=O)C=C(O)C(=O)[O-])c(C)c1 ZINC000003605204 178369182 /nfs/dbraw/zinc/36/91/82/178369182.db2.gz XOAHQXWXJJGSIW-WDZFZDKYSA-N -1 1 220.224 2.013 40 30 BEEBMM Clc1ccc(C=Nc2nnn[n-]2)c(Cl)c1 ZINC000016955098 342917927 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/nfs/dbraw/zinc/37/42/31/388374231.db2.gz FLPRABDVIVWYFK-UHFFFAOYSA-N -1 1 247.254 2.149 40 30 BEEBMM [O-]N=Cc1ccccc1Br ZINC000254756957 527642973 /nfs/dbraw/zinc/64/29/73/527642973.db2.gz PSIRFUPZHPEKAE-UHFFFAOYSA-N -1 1 200.035 2.257 40 30 BEEBMM CC(=O)C(C(C)=O)=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000016136421 188105962 /nfs/dbraw/zinc/10/59/62/188105962.db2.gz JCUJHFOZVNOFGO-YRNVUSSQSA-N -1 1 249.222 2.199 40 30 BEEBMM N#Cc1c(=O)[n-]ccc1-c1cccc(F)c1 ZINC000041227490 181071455 /nfs/dbraw/zinc/07/14/55/181071455.db2.gz QWBVQBRHJPMBLV-UHFFFAOYSA-N -1 1 214.199 2.053 40 30 BEEBMM CC(C)c1cc(C(C)C)c(C#N)c(=O)[n-]1 ZINC000225816522 371579880 /nfs/dbraw/zinc/57/98/80/371579880.db2.gz RLNNWMRRKNVYEU-UHFFFAOYSA-N -1 1 204.273 2.493 40 30 BEEBMM C=CC=C1C(=O)c2ccccc2C([O-])=C1[C@@H]1CO1 ZINC000005554710 342765898 /nfs/dbraw/zinc/76/58/98/342765898.db2.gz BZHTZYMZBQZFIZ-LBPRGKRZSA-N -1 1 240.258 2.337 40 30 BEEBMM Cc1ccsc1-c1[nH]c(=S)[n-]c(=O)c1C#N ZINC000016973672 179533669 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/nfs/dbraw/zinc/97/26/63/384972663.db2.gz GFNVWPOLZGTELU-UHFFFAOYSA-N -1 1 208.265 2.079 40 30 BEEBMM CC[C@@H](/C(=N/[O-])C(C)(C)C)S(=O)(=O)CC ZINC000096524623 385275610 /nfs/dbraw/zinc/27/56/10/385275610.db2.gz IPDYYCULJRJSDV-HXFLENJLSA-N -1 1 235.349 2.076 40 30 BEEBMM [O-]/N=C\c1cccc(OCc2cccnc2)c1 ZINC000097054192 386625229 /nfs/dbraw/zinc/62/52/29/386625229.db2.gz YSEWNGORSFRMGB-DHDCSXOGSA-N -1 1 228.251 2.469 40 30 BEEBMM [O-]N=Cc1ccc(F)c(Br)c1 ZINC000242437250 527643354 /nfs/dbraw/zinc/64/33/54/527643354.db2.gz BVCUJFUCTMJVTK-UHFFFAOYSA-N -1 1 218.025 2.396 40 30 BEEBMM [O-]N=Cc1cc(Br)ccc1F ZINC000252369972 527643400 /nfs/dbraw/zinc/64/34/00/527643400.db2.gz JXINJMATTXHEET-UHFFFAOYSA-N -1 1 218.025 2.396 40 30 BEEBMM O=C1N([O-])[C@]2(C=CCCC2)C(=O)C12CCCCC2 ZINC000000075844 342673136 /nfs/dbraw/zinc/67/31/36/342673136.db2.gz AVMIEYIZJRCRGK-AWEZNQCLSA-N -1 1 249.310 2.216 40 30 BEEBMM Cc1cccc(-c2[nH]c(=S)[n-]c(=O)c2C#N)c1 ZINC000016972751 342918332 /nfs/dbraw/zinc/91/83/32/342918332.db2.gz YJCCANVCVXFLSM-UHFFFAOYSA-N -1 1 243.291 2.318 40 30 BEEBMM CC(=O)C(Cl)=N[N-]c1ccccc1[N+](=O)[O-] ZINC000008383123 353695689 /nfs/dbraw/zinc/69/56/89/353695689.db2.gz SZYNHIKATJKXKZ-XFXZXTDPSA-N -1 1 241.634 2.148 40 30 BEEBMM CCCCCCCC(C(=O)[O-])C(=O)O ZINC000001672877 357336122 /nfs/dbraw/zinc/33/61/22/357336122.db2.gz YSFZWUJOBANROZ-UHFFFAOYSA-N -1 1 202.250 2.132 40 30 in-man BEEBMM Cc1ccc(C)c(C(=O)C=C(O)C(=O)[O-])c1 ZINC000100487018 384643381 /nfs/dbraw/zinc/64/33/81/384643381.db2.gz VKYDFGLXUFENSO-WDZFZDKYSA-N -1 1 220.224 2.013 40 30 BEEBMM CSC1=C([O-])C(=O)c2ccccc2C1=O ZINC000104123159 384802717 /nfs/dbraw/zinc/80/27/17/384802717.db2.gz FYHDHOWZLRTSST-UHFFFAOYSA-N -1 1 220.249 2.198 40 30 BEEBMM CC(=O)C(Cl)=N[N-]c1ccccc1[N+](=O)[O-] ZINC000104499267 387005313 /nfs/dbraw/zinc/00/53/13/387005313.db2.gz SZYNHIKATJKXKZ-FMIVXFBMSA-N -1 1 241.634 2.148 40 30 BEEBMM [O-]N=Cc1ccccc1I ZINC000254432144 388845133 /nfs/dbraw/zinc/84/51/33/388845133.db2.gz GMTNHHUZFYASKV-UHFFFAOYSA-N -1 1 247.035 2.099 40 30 BEEBMM [O-]/N=C(/Cl)c1ccc(/C(Cl)=N\O)cc1 ZINC000017421212 384488300 /nfs/dbraw/zinc/48/83/00/384488300.db2.gz UFBYAIYUSCRMGC-MKICQXMISA-N -1 1 233.054 2.436 40 30 BEEBMM