smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(/C=C/c2ccc([O-])cc2)cc2c1c(=O)n(C)c(=O)n2C ZINC000095598393 185382348 /nfs/dbraw/zinc/38/23/48/185382348.db2.gz MNBZDXLGIKPYIT-QPJJXVBHSA-N -1 3 311.341 1.452 1 0 DDAFHM COC(=O)[C@@]12Oc3cc(C)cc([O-])c3C(=O)[C@@H]1CC=C[C@@H]2O ZINC000014613578 560223064 /nfs/dbraw/zinc/22/30/64/560223064.db2.gz SQQVLPAZXRNECF-RVIYUIFMSA-N -1 3 304.298 1.125 1 0 biogenic,in-vitro DDAFHM Nc1nc(C(=O)N2NC3=C(CCCC3)[C@@]2([O-])C(F)(F)F)co1 ZINC000096938687 185392971 /nfs/dbraw/zinc/39/29/71/185392971.db2.gz REYGNXVEVDMONO-UPONEAKYSA-N -1 3 318.255 1.510 1 0 DDAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)NC[C@@H](C)O)c1 ZINC000061921627 184195586 /nfs/dbraw/zinc/19/55/86/184195586.db2.gz JCXPSPOPBHHPGA-SNVBAGLBSA-N -1 3 302.334 1.081 3 0 DDAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)NC[C@@H](C)O)c1 ZINC000061921627 184195587 /nfs/dbraw/zinc/19/55/87/184195587.db2.gz JCXPSPOPBHHPGA-SNVBAGLBSA-N -1 3 302.334 1.081 3 0 DDAFHM CSCCC(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488330 574416330 /nfs/dbraw/zinc/41/63/30/574416330.db2.gz CTJNCFRXSWMWLD-LLVKDONJSA-N -1 3 312.391 1.416 1 0 endogenous,in-vitro DDAFHM O=C(NCCc1ccccc1)NC(=O)c1c([O-])cccc1O ZINC000042919962 183318283 /nfs/dbraw/zinc/31/82/83/183318283.db2.gz FIGUHSUFSLWPPW-UHFFFAOYSA-N -1 3 300.314 1.780 1 0 DDAFHM CCC(C)(C)[NH2+]C[C@H](O)c1ccc([O-])c([N-]S(C)(=O)=O)c1 ZINC000096900578 185390524 /nfs/dbraw/zinc/39/05/24/185390524.db2.gz ALPVVQDNPOPUTQ-ZDUSSCGKSA-N -1 3 316.423 1.575 1 0 DDAFHM COc1c([O-])cc(O)c2c1C[C@@H](c1ccccc1)[C@H](O)C2=O ZINC000095909526 290895950 /nfs/dbraw/zinc/89/59/50/290895950.db2.gz BLXYEEBJOANBBG-BONVTDFDSA-N -1 3 300.310 1.990 1 0 biogenic,in-vitro DDAFHM NC(=O)CCn1c2ccc(O)cc2c2c1ccc1c2C(=O)[N-]C1=O ZINC000040938473 183150002 /nfs/dbraw/zinc/15/00/02/183150002.db2.gz ODDAHTFPIRNFKH-UHFFFAOYSA-N -1 3 323.308 1.259 1 0 DDAFHM CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069485926 571773441 /nfs/dbraw/zinc/77/34/41/571773441.db2.gz BVRPESWOSNFUCJ-WKPIXPDZSA-N -1 3 317.389 1.653 1 0 endogenous,in-man DDAFHM O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1n[n-]c(-c2ccccc2)n1 ZINC000008681020 280329787 /nfs/dbraw/zinc/32/97/87/280329787.db2.gz NQUIAPOZNBJGAP-RNJOBUHISA-N -1 3 306.325 1.783 1 0 DDAFHM NC(=O)c1nn[n-]c1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000040833782 183140411 /nfs/dbraw/zinc/14/04/11/183140411.db2.gz MHUXZNRUQSVACI-UHFFFAOYSA-N -1 3 314.227 1.566 1 0 DDAFHM NC(=O)c1[n-]nnc1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000040833782 183140414 /nfs/dbraw/zinc/14/04/14/183140414.db2.gz MHUXZNRUQSVACI-UHFFFAOYSA-N -1 3 314.227 1.566 1 0 DDAFHM NC(=O)c1n[n-]nc1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000040833782 183140416 /nfs/dbraw/zinc/14/04/16/183140416.db2.gz MHUXZNRUQSVACI-UHFFFAOYSA-N -1 3 314.227 1.566 1 0 DDAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@H](C)CO)c1 ZINC000061921626 184195769 /nfs/dbraw/zinc/19/57/69/184195769.db2.gz XUWRMYXMDWLCAH-SNVBAGLBSA-N -1 3 302.334 1.081 3 0 DDAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@H](C)CO)c1 ZINC000061921626 184195771 /nfs/dbraw/zinc/19/57/71/184195771.db2.gz XUWRMYXMDWLCAH-SNVBAGLBSA-N -1 3 302.334 1.081 3 0 DDAFHM Cc1ccc(NC(=O)c2[n-]cnc2C(=O)N(C)CCO)cc1 ZINC000061921620 184195921 /nfs/dbraw/zinc/19/59/21/184195921.db2.gz IVLPDHPMVZLNOF-UHFFFAOYSA-N -1 3 302.334 1.035 3 0 DDAFHM Cc1ccc(NC(=O)c2nc[n-]c2C(=O)N(C)CCO)cc1 ZINC000061921620 184195923 /nfs/dbraw/zinc/19/59/23/184195923.db2.gz IVLPDHPMVZLNOF-UHFFFAOYSA-N -1 3 302.334 1.035 3 0 DDAFHM C[C@H](O)CNC(=O)c1nc[n-]c1C(=O)Nc1cccc(Cl)c1 ZINC000061921816 184195621 /nfs/dbraw/zinc/19/56/21/184195621.db2.gz QZJFXXCWQUYDDF-QMMMGPOBSA-N -1 3 322.752 1.426 3 0 DDAFHM C[C@H](O)CNC(=O)c1[n-]cnc1C(=O)Nc1cccc(Cl)c1 ZINC000061921816 184195622 /nfs/dbraw/zinc/19/56/22/184195622.db2.gz QZJFXXCWQUYDDF-QMMMGPOBSA-N -1 3 322.752 1.426 3 0 DDAFHM C[C@H]1CCCC[C@@H]1NC(=O)c1c(=O)nc2ccccn2c1[O-] ZINC000016689976 182058336 /nfs/dbraw/zinc/05/83/36/182058336.db2.gz USTBAVISBMETAE-QWRGUYRKSA-N -1 3 301.346 1.709 3 0 DDAFHM C[C@H]1CCCC[C@@H]1NC(=O)c1c([O-])nc2ccccn2c1=O ZINC000016689976 182058337 /nfs/dbraw/zinc/05/83/37/182058337.db2.gz USTBAVISBMETAE-QWRGUYRKSA-N -1 3 301.346 1.709 3 0 DDAFHM Cc1cc(C)n2nc(C[N-]S(=O)(=O)c3ccccc3)nc2n1 ZINC000006808188 181392529 /nfs/dbraw/zinc/39/25/29/181392529.db2.gz FVXPVBLEHLDTQB-UHFFFAOYSA-N -1 3 317.374 1.220 1 0 DDAFHM CC(C)COc1ccc(-c2cc(=O)[n-]c(N)n2)cc1C(N)=O ZINC000095562719 185380067 /nfs/dbraw/zinc/38/00/67/185380067.db2.gz BZRPEKSFMGHEKP-UHFFFAOYSA-N -1 3 302.334 1.153 1 0 DDAFHM COP(=O)(CC=CCn1cc(Cl)c(=O)[n-]c1=O)OC ZINC000066112679 184390510 /nfs/dbraw/zinc/39/05/10/184390510.db2.gz QYTBVVMGAUWFRF-ONEGZZNKSA-N -1 3 308.658 1.232 1 0 DDAFHM CCOC(=O)c1ccc(NC(=O)c2[n-]cnc2C(=O)NC)cc1 ZINC000015952230 182025819 /nfs/dbraw/zinc/02/58/19/182025819.db2.gz JBILMYYIQJRUAV-UHFFFAOYSA-N -1 3 316.317 1.198 3 0 DDAFHM CCOC(=O)c1ccc(NC(=O)c2nc[n-]c2C(=O)NC)cc1 ZINC000015952230 182025822 /nfs/dbraw/zinc/02/58/22/182025822.db2.gz JBILMYYIQJRUAV-UHFFFAOYSA-N -1 3 316.317 1.198 3 0 DDAFHM Cc1c2cc(F)ccc2oc1S(=O)(=O)c1ccc(=O)[n-]n1 ZINC000011536194 581091649 /nfs/dbraw/zinc/09/16/49/581091649.db2.gz BVGVSUYAYNIIGE-UHFFFAOYSA-N -1 3 308.290 1.796 1 0 DDAFHM O=C(NCc1ccc(CO)cc1)c1csc2[n-]cnc(=O)c12 ZINC000096933960 185392838 /nfs/dbraw/zinc/39/28/38/185392838.db2.gz AXMURYSASRXJKW-UHFFFAOYSA-N -1 3 315.354 1.407 1 0 DDAFHM N[C@@H](CNC(=O)c1cc2c(cccc2-c2ccccc2)[nH]1)C(=O)[O-] ZINC000043061564 183333340 /nfs/dbraw/zinc/33/33/40/183333340.db2.gz FMVXWOBMRQUXHQ-AWEZNQCLSA-N -1 3 323.352 1.977 1 0 DDAFHM N[C@@H](CNC(=O)c1cc2c([nH]1)c(Cl)ccc2Cl)C(=O)[O-] ZINC000042989082 183326364 /nfs/dbraw/zinc/32/63/64/183326364.db2.gz QUGRMDMKVCQLLE-QMMMGPOBSA-N -1 3 316.144 1.616 1 0 DDAFHM C[C@H](CO)NC(=O)c1nc[n-]c1C(=O)Nc1cccc(Cl)c1 ZINC000061921817 184195790 /nfs/dbraw/zinc/19/57/90/184195790.db2.gz CQQSHQYFXTWQRV-MRVPVSSYSA-N -1 3 322.752 1.426 3 0 DDAFHM C[C@H](CO)NC(=O)c1[n-]cnc1C(=O)Nc1cccc(Cl)c1 ZINC000061921817 184195792 /nfs/dbraw/zinc/19/57/92/184195792.db2.gz CQQSHQYFXTWQRV-MRVPVSSYSA-N -1 3 322.752 1.426 3 0 DDAFHM O=C(C=Cc1ccc(Cl)c(Cl)c1)NN1CC(=O)[N-]C1=O ZINC000039199378 183014860 /nfs/dbraw/zinc/01/48/60/183014860.db2.gz CPOVEFJNSWEYEF-DUXPYHPUSA-N -1 3 314.128 1.590 1 0 DDAFHM C[C@@H](O)CNC(=O)c1nc[n-]c1C(=O)Nc1cccc(Cl)c1 ZINC000061921818 184195875 /nfs/dbraw/zinc/19/58/75/184195875.db2.gz QZJFXXCWQUYDDF-MRVPVSSYSA-N -1 3 322.752 1.426 3 0 DDAFHM C[C@@H](O)CNC(=O)c1[n-]cnc1C(=O)Nc1cccc(Cl)c1 ZINC000061921818 184195877 /nfs/dbraw/zinc/19/58/77/184195877.db2.gz QZJFXXCWQUYDDF-MRVPVSSYSA-N -1 3 322.752 1.426 3 0 DDAFHM COc1cc2c(c(OC)c1)C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@H]1C ZINC000205482862 484134191 /nfs/dbraw/zinc/13/41/91/484134191.db2.gz WHASGVKEKOYBSQ-VPTHRUTESA-N -1 3 304.298 1.586 2 0 DDAFHM COc1cc2c(c(OC)c1)C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@H]1C ZINC000205482862 484134196 /nfs/dbraw/zinc/13/41/96/484134196.db2.gz WHASGVKEKOYBSQ-VPTHRUTESA-N -1 3 304.298 1.586 2 0 DDAFHM N[C@@H](CCSCCCCC(=O)[O-])C(=O)N1CCCCC1 ZINC000096924361 185391806 /nfs/dbraw/zinc/39/18/06/185391806.db2.gz XAXJMGVGMVKVNJ-LBPRGKRZSA-N -1 3 302.440 1.704 1 0 DDAFHM COc1cc2c(c(OC)c1)C(=O)[C@]1(O2)C([O-])=CC(=O)C[C@@H]1C ZINC000205482870 295030684 /nfs/dbraw/zinc/03/06/84/295030684.db2.gz WHASGVKEKOYBSQ-ZKANADHPSA-N -1 3 304.298 1.586 2 0 DDAFHM COc1cc2c(c(OC)c1)C(=O)[C@]1(O2)C(=O)C=C([O-])C[C@@H]1C ZINC000205482870 295030685 /nfs/dbraw/zinc/03/06/85/295030685.db2.gz WHASGVKEKOYBSQ-ZKANADHPSA-N -1 3 304.298 1.586 2 0 DDAFHM CC[C@@H](C)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069485928 574415566 /nfs/dbraw/zinc/41/55/66/574415566.db2.gz BVRPESWOSNFUCJ-KMUNFCNLSA-N -1 3 317.389 1.653 1 0 endogenous,in-vitro DDAFHM C[C@H](O)[C@H]1OC(=O)c2cc(O)cc([O-])c2[C@@H]1c1ccc(O)cc1 ZINC000073221538 191294299 /nfs/dbraw/zinc/29/42/99/191294299.db2.gz PDFTZITXJDVBHO-OCDRQSPJSA-N -1 3 316.309 1.855 1 0 DDAFHM COP(=O)(CC=CCn1cc(Cl)c(=O)[n-]c1=O)OC ZINC000066103861 184389811 /nfs/dbraw/zinc/38/98/11/184389811.db2.gz QYTBVVMGAUWFRF-ARJAWSKDSA-N -1 3 308.658 1.232 1 0 DDAFHM CC(C)Cc1nc2c(nnn2Cc2ccccc2F)c(=O)[n-]1 ZINC000005059082 181198758 /nfs/dbraw/zinc/19/87/58/181198758.db2.gz OKDCOZMECGUHGF-UHFFFAOYSA-N -1 3 301.325 1.901 1 0 DDAFHM CCOC(=O)c1cccnc1S[N-]C(=O)Nc1ncccn1 ZINC000026395392 182440143 /nfs/dbraw/zinc/44/01/43/182440143.db2.gz JWFZFQXZKOFUPV-UHFFFAOYSA-N -1 3 319.346 1.877 1 0 DDAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)N[C@@H](C)CO)c1 ZINC000061921624 184195610 /nfs/dbraw/zinc/19/56/10/184195610.db2.gz XUWRMYXMDWLCAH-JTQLQIEISA-N -1 3 302.334 1.081 3 0 DDAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)N[C@@H](C)CO)c1 ZINC000061921624 184195611 /nfs/dbraw/zinc/19/56/11/184195611.db2.gz XUWRMYXMDWLCAH-JTQLQIEISA-N -1 3 302.334 1.081 3 0 DDAFHM Cc1ccc(O)c(CCNS(=O)(=O)c2ccc([O-])cc2)c1 ZINC000072126149 191041480 /nfs/dbraw/zinc/04/14/80/191041480.db2.gz DJUMOZKOQYBUMU-UHFFFAOYSA-N -1 3 307.371 1.927 1 0 DDAFHM O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccc1[O-] ZINC000004163868 181080474 /nfs/dbraw/zinc/08/04/74/181080474.db2.gz XTPZHDATMXWYRC-LMHVJCSRSA-N -1 3 312.325 1.138 1 0 DDAFHM Nc1n[nH]c2c1c(=S)[n-]c(N)c2C(=O)Nc1ccccc1 ZINC000005543602 181255408 /nfs/dbraw/zinc/25/54/08/181255408.db2.gz YVBSMVBBSHVSDF-UHFFFAOYSA-N -1 3 300.347 1.663 1 0 DDAFHM O=C([N-][C@@H]1c2ccccc2C[C@H]1O)C(F)(F)c1ccccn1 ZINC000095447867 185368246 /nfs/dbraw/zinc/36/82/46/185368246.db2.gz XQMDDMXIZFQXGA-TZMCWYRMSA-N -1 3 304.296 1.948 1 0 DDAFHM CCOP(=O)(C=CCn1cc(F)c(=O)[n-]c1=O)OCC ZINC000066103849 184389657 /nfs/dbraw/zinc/38/96/57/184389657.db2.gz OFPXUILNPYCWIG-FNORWQNLSA-N -1 3 306.230 1.456 1 0 DDAFHM COc1cc([O-])c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O ZINC000014728237 560225232 /nfs/dbraw/zinc/22/52/32/560225232.db2.gz LZLGHWHSUZVUFZ-CVEARBPZSA-N -1 3 302.282 1.784 1 0 biogenic,in-vitro DDAFHM COC(=O)c1c(C)c2c([O-])c3c(cc2cc1O)C[C@@H](O)CC3=O ZINC000004716481 181141519 /nfs/dbraw/zinc/14/15/19/181141519.db2.gz HMBXOSGHDRHNNU-SNVBAGLBSA-N -1 3 316.309 1.836 1 0 DDAFHM C[C@@H]1CCCC[C@H]1NC(=O)c1c(=O)nc2ccccn2c1[O-] ZINC000016689977 182058239 /nfs/dbraw/zinc/05/82/39/182058239.db2.gz USTBAVISBMETAE-GHMZBOCLSA-N -1 3 301.346 1.709 3 0 DDAFHM C[C@@H]1CCCC[C@H]1NC(=O)c1c([O-])nc2ccccn2c1=O ZINC000016689977 182058240 /nfs/dbraw/zinc/05/82/40/182058240.db2.gz USTBAVISBMETAE-GHMZBOCLSA-N -1 3 301.346 1.709 3 0 DDAFHM C[C@H]1CCCC[C@H]1NC(=O)c1c(=O)nc2ccccn2c1[O-] ZINC000016689978 182058164 /nfs/dbraw/zinc/05/81/64/182058164.db2.gz USTBAVISBMETAE-WDEREUQCSA-N -1 3 301.346 1.709 3 0 DDAFHM C[C@H]1CCCC[C@H]1NC(=O)c1c([O-])nc2ccccn2c1=O ZINC000016689978 182058167 /nfs/dbraw/zinc/05/81/67/182058167.db2.gz USTBAVISBMETAE-WDEREUQCSA-N -1 3 301.346 1.709 3 0 DDAFHM O=c1cc([O-])c(O)c2n1CCN(Cc1ccc(F)cc1)C2=O ZINC000003986727 181060365 /nfs/dbraw/zinc/06/03/65/181060365.db2.gz DWGMJZOSEGIGHX-UHFFFAOYSA-N -1 3 304.277 1.055 1 0 DDAFHM COc1cc([O-])c2c(c1)cc1c(c2O)C(=O)O[C@](C)(CO)C1 ZINC000013384038 560216034 /nfs/dbraw/zinc/21/60/34/560216034.db2.gz DLSHZKBUIPURPY-INIZCTEOSA-N -1 3 304.298 1.724 1 0 biogenic,in-vitro DDAFHM COc1cc2oc(C)cc(=O)c2c([O-])c1CC[C@H](O)C[C@H](C)O ZINC000013385311 560216143 /nfs/dbraw/zinc/21/61/43/560216143.db2.gz KGNHXSDZEFTYDT-ONGXEEELSA-N -1 3 322.357 1.880 1 0 biogenic,in-vitro DDAFHM O=C([N-][C@H]1c2ccccc2C[C@@H]1O)C(F)(F)c1ccccn1 ZINC000095447868 185368193 /nfs/dbraw/zinc/36/81/93/185368193.db2.gz XQMDDMXIZFQXGA-JSGCOSHPSA-N -1 3 304.296 1.948 1 0 DDAFHM O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1n[n-]c(-c2ccccc2)n1 ZINC000018158669 182095068 /nfs/dbraw/zinc/09/50/68/182095068.db2.gz NQUIAPOZNBJGAP-MPZDIEGVSA-N -1 3 306.325 1.783 1 0 DDAFHM Cc1cc(=O)c2c(O)cc([O-])c([C@H]3CCN(C)C[C@H]3O)c2o1 ZINC000000003985 560176557 /nfs/dbraw/zinc/17/65/57/560176557.db2.gz MOCVYVBNJQIVOV-TVQRCGJNSA-N -1 3 305.330 1.293 1 0 biogenic,in-vitro DDAFHM COc1n/c(=C\c2ccccc2)c(=O)[n-]/c1=C\c1ccccc1 ZINC000003779692 181045259 /nfs/dbraw/zinc/04/52/59/181045259.db2.gz CKMSPKVRKZDILM-MCOFMCJXSA-N -1 3 304.349 1.436 1 0 DDAFHM Cc1c2cc(C)ccc2oc1S(=O)(=O)c1ccc(=O)[n-]n1 ZINC000011536192 181692124 /nfs/dbraw/zinc/69/21/24/181692124.db2.gz NTJWJLZMOKBOFA-UHFFFAOYSA-N -1 3 304.327 1.966 1 0 DDAFHM CS(=O)(=O)c1c(Cl)cc(Cl)cc1[C@H]1NC(=O)[N-]C1=O ZINC000028226684 182513400 /nfs/dbraw/zinc/51/34/00/182513400.db2.gz JTOZBIIWPYRCRY-SSDOTTSWSA-N -1 3 323.157 1.277 1 0 DDAFHM N[C@H](CCSCCCCC(=O)[O-])C(=O)N1CCCCC1 ZINC000096924360 185391697 /nfs/dbraw/zinc/39/16/97/185391697.db2.gz XAXJMGVGMVKVNJ-GFCCVEGCSA-N -1 3 302.440 1.704 1 0 DDAFHM [NH3+][C@@H](Cc1ccc(OC(=O)c2ccc([O-])cc2)cc1)C(=O)[O-] ZINC000095562191 185379999 /nfs/dbraw/zinc/37/99/99/185379999.db2.gz YVYXQUTZASIIIA-AWEZNQCLSA-N -1 3 301.298 1.566 1 0 DDAFHM Cc1nn(CCc2nnn[n-]2)c2nc(C)cc(C(F)(F)F)c12 ZINC000004211406 181085374 /nfs/dbraw/zinc/08/53/74/181085374.db2.gz AGIQLTJDTHRDDV-UHFFFAOYSA-N -1 3 311.271 1.823 3 0 DDAFHM Cc1nn(CCc2nn[n-]n2)c2nc(C)cc(C(F)(F)F)c12 ZINC000004211406 181085375 /nfs/dbraw/zinc/08/53/75/181085375.db2.gz AGIQLTJDTHRDDV-UHFFFAOYSA-N -1 3 311.271 1.823 3 0 DDAFHM C[C@@H](CO)NC(=O)c1nc[n-]c1C(=O)Nc1cccc(Cl)c1 ZINC000061921815 184195740 /nfs/dbraw/zinc/19/57/40/184195740.db2.gz CQQSHQYFXTWQRV-QMMMGPOBSA-N -1 3 322.752 1.426 3 0 DDAFHM C[C@@H](CO)NC(=O)c1[n-]cnc1C(=O)Nc1cccc(Cl)c1 ZINC000061921815 184195742 /nfs/dbraw/zinc/19/57/42/184195742.db2.gz CQQSHQYFXTWQRV-QMMMGPOBSA-N -1 3 322.752 1.426 3 0 DDAFHM CC(=O)[N-]c1nc2ncccc2n2c1nn(-c1ccccc1)c2=O ZINC000040404335 183062041 /nfs/dbraw/zinc/06/20/41/183062041.db2.gz GIJZFJXINUOMDZ-UHFFFAOYSA-N -1 3 320.312 1.387 1 0 DDAFHM O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1nnc(-c2cccnc2)[n-]1 ZINC000018280055 182101574 /nfs/dbraw/zinc/10/15/74/182101574.db2.gz XSXBBGJSUKCCMS-CDJYRKNRSA-N -1 3 307.313 1.178 1 0 DDAFHM O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1nc(-c2cccnc2)n[n-]1 ZINC000018280055 182101575 /nfs/dbraw/zinc/10/15/75/182101575.db2.gz XSXBBGJSUKCCMS-CDJYRKNRSA-N -1 3 307.313 1.178 1 0 DDAFHM O=C1[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1c1n[n-]c(-c2cccnc2)n1 ZINC000018280055 182101576 /nfs/dbraw/zinc/10/15/76/182101576.db2.gz XSXBBGJSUKCCMS-CDJYRKNRSA-N -1 3 307.313 1.178 1 0 DDAFHM NS(=O)(=O)c1ccc(-c2oc(=O)[n-]c2-c2ccccc2)cc1 ZINC000040834764 183140215 /nfs/dbraw/zinc/14/02/15/183140215.db2.gz XQVSFQBKZWJYMT-UHFFFAOYSA-N -1 3 316.338 1.949 1 0 DDAFHM CCn1c(Nc2cc(=O)[n-]c(=S)[nH]2)nc2ccccc2c1=O ZINC000066166433 184394706 /nfs/dbraw/zinc/39/47/06/184394706.db2.gz SBJNMUWXYDOBHS-UHFFFAOYSA-N -1 3 315.358 1.906 1 0 DDAFHM CC[C@@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000040439614 571761975 /nfs/dbraw/zinc/76/19/75/571761975.db2.gz BVRPESWOSNFUCJ-ONERCXAPSA-N -1 3 317.389 1.653 1 0 endogenous,in-man DDAFHM CSCC[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387682 574418052 /nfs/dbraw/zinc/41/80/52/574418052.db2.gz KJVOEHMCEFPLHJ-LLVKDONJSA-N -1 3 312.391 1.416 1 0 endogenous,in-vitro DDAFHM CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1ccc(C(N)=O)c([O-])c13 ZINC000040897219 183146951 /nfs/dbraw/zinc/14/69/51/183146951.db2.gz KIBALXBELNWKRK-IYOUNJFTSA-N -1 3 314.385 1.358 1 0 DDAFHM N[C@@H](Cc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000040943381 183150041 /nfs/dbraw/zinc/15/00/41/183150041.db2.gz WKIZQVBFUYSDIG-IRXDYDNUSA-N -1 3 324.380 1.595 1 0 DDAFHM Cn1c(/C=C/c2cccc([O-])c2)cc2c1c(=O)n(C)c(=O)n2C ZINC000095597559 185382500 /nfs/dbraw/zinc/38/25/00/185382500.db2.gz MNKJHRSTVVUMQS-BQYQJAHWSA-N -1 3 311.341 1.452 1 0 DDAFHM N[C@H](CNC(=O)c1cc2c([nH]1)c(Cl)ccc2Cl)C(=O)[O-] ZINC000042989084 183326057 /nfs/dbraw/zinc/32/60/57/183326057.db2.gz QUGRMDMKVCQLLE-MRVPVSSYSA-N -1 3 316.144 1.616 1 0 DDAFHM Cc1cccc(NC(=O)c2[n-]cnc2C(=O)NC[C@H](C)O)c1 ZINC000061921625 184195765 /nfs/dbraw/zinc/19/57/65/184195765.db2.gz JCXPSPOPBHHPGA-JTQLQIEISA-N -1 3 302.334 1.081 3 0 DDAFHM Cc1cccc(NC(=O)c2nc[n-]c2C(=O)NC[C@H](C)O)c1 ZINC000061921625 184195766 /nfs/dbraw/zinc/19/57/66/184195766.db2.gz JCXPSPOPBHHPGA-JTQLQIEISA-N -1 3 302.334 1.081 3 0 DDAFHM CSCCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000069488331 574416338 /nfs/dbraw/zinc/41/63/38/574416338.db2.gz CTJNCFRXSWMWLD-NSHDSACASA-N -1 3 312.391 1.416 1 0 endogenous,in-vitro DDAFHM CCCCOc1cc(NC(C)=O)c(NC(=N)N)cc1C(=O)[O-] ZINC000040431158 183065788 /nfs/dbraw/zinc/06/57/88/183065788.db2.gz USHCQNYXBJSJMJ-UHFFFAOYSA-N -1 3 308.338 1.827 1 0 DDAFHM C[C@@H]1CCCC[C@@H]1NC(=O)c1c(=O)nc2ccccn2c1[O-] ZINC000016689975 182058040 /nfs/dbraw/zinc/05/80/40/182058040.db2.gz USTBAVISBMETAE-MNOVXSKESA-N -1 3 301.346 1.709 3 0 DDAFHM C[C@@H]1CCCC[C@@H]1NC(=O)c1c([O-])nc2ccccn2c1=O ZINC000016689975 182058043 /nfs/dbraw/zinc/05/80/43/182058043.db2.gz USTBAVISBMETAE-MNOVXSKESA-N -1 3 301.346 1.709 3 0 DDAFHM NC(=O)c1cccc2[nH]c(-c3ccc(-c4nnn[n-]4)cc3)nc21 ZINC000045253832 581100500 /nfs/dbraw/zinc/10/05/00/581100500.db2.gz HYLJXBLJEMWWFA-UHFFFAOYSA-N -1 3 305.301 1.509 1 0 DDAFHM NC(=O)c1cccc2[nH]c(-c3ccc(-c4nn[n-]n4)cc3)nc21 ZINC000045253832 581100501 /nfs/dbraw/zinc/10/05/01/581100501.db2.gz HYLJXBLJEMWWFA-UHFFFAOYSA-N -1 3 305.301 1.509 1 0 DDAFHM Cc1ccc([S@](=O)C[C@@]2(C(F)F)NC(=O)[N-]C2=O)cc1 ZINC000005923152 181296381 /nfs/dbraw/zinc/29/63/81/181296381.db2.gz WJPJYWIFOIGGJE-YUNKPMOVSA-N -1 3 302.302 1.786 1 0 DDAFHM C[C@@H]1O[C@@H](C[C@@H]2Cc3cc([O-])cc(O)c3C(=O)O2)CC[C@H]1O ZINC000013398671 560216349 /nfs/dbraw/zinc/21/63/49/560216349.db2.gz IEOXNDOOKTVJRQ-OQCKYNKVSA-N -1 3 308.330 1.498 1 0 in-vitro DDAFHM CCOC(=O)Cc1n[n-]c(NC(=O)c2ccc(OC)cc2)n1 ZINC000040914881 183148135 /nfs/dbraw/zinc/14/81/35/183148135.db2.gz HDRXDOBTNNYAIO-UHFFFAOYSA-N -1 3 304.306 1.171 1 0 DDAFHM CCOC(=O)Cc1nnc(NC(=O)c2ccc(OC)cc2)[n-]1 ZINC000040914881 183148138 /nfs/dbraw/zinc/14/81/38/183148138.db2.gz HDRXDOBTNNYAIO-UHFFFAOYSA-N -1 3 304.306 1.171 1 0 DDAFHM CCOC(=O)Cc1nc(NC(=O)c2ccc(OC)cc2)n[n-]1 ZINC000040914881 183148139 /nfs/dbraw/zinc/14/81/39/183148139.db2.gz HDRXDOBTNNYAIO-UHFFFAOYSA-N -1 3 304.306 1.171 1 0 DDAFHM O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccc1[O-] ZINC000004163871 181080450 /nfs/dbraw/zinc/08/04/50/181080450.db2.gz XTPZHDATMXWYRC-OWLDWWDNSA-N -1 3 312.325 1.138 1 0 DDAFHM O=c1cc([O-])c(O)c2n1CCN(Cc1cccc(Cl)c1)C2=O ZINC000028825269 182540979 /nfs/dbraw/zinc/54/09/79/182540979.db2.gz VPLYPNIQVTUPJL-UHFFFAOYSA-N -1 3 320.732 1.569 1 0 DDAFHM CCCC[C@H](CN([O-])C=O)C(=O)N[C@H](C(=O)OC)C(C)(C)C ZINC000003924099 181058055 /nfs/dbraw/zinc/05/80/55/181058055.db2.gz YAANGPJSXAUZAT-VXGBXAGGSA-N -1 3 316.398 1.344 1 0 DDAFHM Cc1ccc([S@@](=O)C[C@@]2(C(F)F)NC(=O)[N-]C2=O)cc1 ZINC000005923150 181296242 /nfs/dbraw/zinc/29/62/42/181296242.db2.gz WJPJYWIFOIGGJE-FKIZINRSSA-N -1 3 302.302 1.786 1 0 DDAFHM CC(=O)c1cc([O-])c2c(c1)O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O ZINC000033832488 560088323 /nfs/dbraw/zinc/08/83/23/560088323.db2.gz RKHBBEAJHWGWCN-SJORKVTESA-N -1 3 314.293 1.978 1 0 biogenic,in-vitro DDAFHM COc1ccc(CN/C=C2\C(=O)[N-]C(=O)c3ccccc32)cc1O ZINC000040423572 183065183 /nfs/dbraw/zinc/06/51/83/183065183.db2.gz BJEHRWOPXIHXCX-UVTDQMKNSA-N -1 3 324.336 1.802 1 0 DDAFHM CC[C@@H](C)[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069485923 574415556 /nfs/dbraw/zinc/41/55/56/574415556.db2.gz BVRPESWOSNFUCJ-VCTAVGKDSA-N -1 3 317.389 1.653 1 0 endogenous,in-vitro DDAFHM Cc1c(CCN2CCN(C)CC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000096914060 185391219 /nfs/dbraw/zinc/39/12/19/185391219.db2.gz FQGURWFAMLSRFG-UHFFFAOYSA-N -1 3 318.373 1.303 1 0 DDAFHM COC(=O)[C@]([O-])(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F ZINC000005917324 181295615 /nfs/dbraw/zinc/29/56/15/181295615.db2.gz BEQBAYCBALTUCI-GFCCVEGCSA-N -1 3 321.251 1.490 3 0 DDAFHM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(NC(=O)c1ccc([O-])cc1)C2=O ZINC000002900512 406705466 /nfs/dbraw/zinc/70/54/66/406705466.db2.gz LHDRPJWEWZGBQA-PXAZEXFGSA-N -1 3 316.357 1.848 1 0 DDAFHM COc1cc2c(c(OC)c1)C(=O)[C@@]1(O2)C([O-])=CC(=O)C[C@@H]1C ZINC000205482897 484134059 /nfs/dbraw/zinc/13/40/59/484134059.db2.gz WHASGVKEKOYBSQ-PWJLMRLQSA-N -1 3 304.298 1.586 2 0 DDAFHM COc1cc2c(c(OC)c1)C(=O)[C@@]1(O2)C(=O)C=C([O-])C[C@@H]1C ZINC000205482897 484134063 /nfs/dbraw/zinc/13/40/63/484134063.db2.gz WHASGVKEKOYBSQ-PWJLMRLQSA-N -1 3 304.298 1.586 2 0 DDAFHM O=C1[N-]C(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCO ZINC000040379986 183057871 /nfs/dbraw/zinc/05/78/71/183057871.db2.gz ABBARSYOMDAYFO-UHFFFAOYSA-N -1 3 310.309 1.766 1 0 DDAFHM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)[N-]3)C1 ZINC000103229776 185439559 /nfs/dbraw/zinc/43/95/59/185439559.db2.gz MQFBYURCQCLGNY-NXEZZACHSA-N -1 3 322.386 1.488 1 0 DDAFHM C[C@@H]1O[C@@H](C[C@@H]2Cc3cc([O-])cc(O)c3C(=O)O2)CC[C@@H]1O ZINC000013398679 560216331 /nfs/dbraw/zinc/21/63/31/560216331.db2.gz IEOXNDOOKTVJRQ-MHNYQROPSA-N -1 3 308.330 1.498 1 0 in-vitro DDAFHM CSCC[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] ZINC000100387686 574418046 /nfs/dbraw/zinc/41/80/46/574418046.db2.gz KJVOEHMCEFPLHJ-NSHDSACASA-N -1 3 312.391 1.416 1 0 endogenous,in-vitro DDAFHM O=C(c1cccnc1)N1NC2=C(COCC2)[C@@]1([O-])C(F)(F)F ZINC000096938692 185393012 /nfs/dbraw/zinc/39/30/12/185393012.db2.gz BYECEEMOVLMUTP-JOYOIKCWSA-N -1 3 315.251 1.181 1 0 DDAFHM CN(C[C@@](C)(O)c1ccccc1)S(=O)(=O)c1ccc([O-])cc1 ZINC000072126215 191041303 /nfs/dbraw/zinc/04/13/03/191041303.db2.gz JWCFWKZDHJGUMW-MRXNPFEDSA-N -1 3 321.398 1.920 1 0 DDAFHM N[C@H](CNC(=O)c1cc2c(cccc2-c2ccccc2)[nH]1)C(=O)[O-] ZINC000043061567 183333848 /nfs/dbraw/zinc/33/38/48/183333848.db2.gz FMVXWOBMRQUXHQ-CQSZACIVSA-N -1 3 323.352 1.977 1 0 DDAFHM CCOC(=O)Cc1n[n-]c(NC(=O)c2ccc(Cl)cc2)n1 ZINC000040898638 183147058 /nfs/dbraw/zinc/14/70/58/183147058.db2.gz JFGIKMYRJZKQLP-UHFFFAOYSA-N -1 3 308.725 1.816 1 0 DDAFHM CCOC(=O)Cc1nnc(NC(=O)c2ccc(Cl)cc2)[n-]1 ZINC000040898638 183147060 /nfs/dbraw/zinc/14/70/60/183147060.db2.gz JFGIKMYRJZKQLP-UHFFFAOYSA-N -1 3 308.725 1.816 1 0 DDAFHM CCOC(=O)Cc1nc(NC(=O)c2ccc(Cl)cc2)n[n-]1 ZINC000040898638 183147061 /nfs/dbraw/zinc/14/70/61/183147061.db2.gz JFGIKMYRJZKQLP-UHFFFAOYSA-N -1 3 308.725 1.816 1 0 DDAFHM CCc1ccc(C=CC(=O)NN2CC(=O)[N-]C2=O)cc1Cl ZINC000039199388 183015042 /nfs/dbraw/zinc/01/50/42/183015042.db2.gz DXFJMSCZVKZOSL-GQCTYLIASA-N -1 3 307.737 1.499 1 0 DDAFHM COC(=O)[C@@]([O-])(CC(=O)Nc1ccc(OC)cc1)C(F)(F)F ZINC000005917327 181295661 /nfs/dbraw/zinc/29/56/61/181295661.db2.gz BEQBAYCBALTUCI-LBPRGKRZSA-N -1 3 321.251 1.490 3 0 DDAFHM CN(C[C@](C)(O)c1ccccc1)S(=O)(=O)c1ccc([O-])cc1 ZINC000072126216 191041538 /nfs/dbraw/zinc/04/15/38/191041538.db2.gz JWCFWKZDHJGUMW-INIZCTEOSA-N -1 3 321.398 1.920 1 0 DDAFHM