smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1c2nc(C(N)=O)cn2CCN1C(=O)c1cc(O)[nH]c(=O)c1 ZINC001270175517 940850184 /nfs/dbraw/zinc/85/01/84/940850184.db2.gz FGGPMLVMPYTIPN-SSDOTTSWSA-N 0 2 317.305 0.005 20 10 DCCDLN C[C@H](O)C(=O)N1CCN(Cc2ccc(F)c(F)c2O)CC1 ZINC000876772639 668507497 /nfs/dbraw/zinc/50/74/97/668507497.db2.gz PEWVBTDFBAMXMS-VIFPVBQESA-N 0 2 300.305 0.695 20 10 DCCDLN CC[C@H]([NH2+]Cc1ncn(C)n1)c1cccc(-c2nn[nH]n2)c1[O-] ZINC001590469314 1166918562 /nfs/dbraw/zinc/91/85/62/1166918562.db2.gz JJTOGVSZZUVVBC-NSHDSACASA-N 0 2 314.353 0.942 20 10 DCCDLN CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])c(O)c1 ZINC001610044336 1171145692 /nfs/dbraw/zinc/14/56/92/1171145692.db2.gz RUJINVPGDQWIAE-LBPRGKRZSA-N 0 2 308.334 0.566 20 10 DCCDLN CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])c(O)c1 ZINC001610044336 1171145698 /nfs/dbraw/zinc/14/56/98/1171145698.db2.gz RUJINVPGDQWIAE-LBPRGKRZSA-N 0 2 308.334 0.566 20 10 DCCDLN COC(=O)CN1CC[NH+](Cc2c(F)ccc(F)c2[O-])CC1 ZINC001139683127 765767782 /nfs/dbraw/zinc/76/77/82/765767782.db2.gz HWABGJXEJQTGFJ-UHFFFAOYSA-N 0 2 300.305 0.961 20 10 DCCDLN COC(=O)CN1CCN(Cc2c(F)ccc(F)c2O)CC1 ZINC001139683127 765767788 /nfs/dbraw/zinc/76/77/88/765767788.db2.gz HWABGJXEJQTGFJ-UHFFFAOYSA-N 0 2 300.305 0.961 20 10 DCCDLN CON(C)C(=O)C[NH2+]Cc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001119450547 766682533 /nfs/dbraw/zinc/68/25/33/766682533.db2.gz SSMLGOHGMOMWJX-UHFFFAOYSA-N 0 2 324.400 0.687 20 10 DCCDLN CCOC(=O)[C@@H]1C[N@H+](Cc2ccc(C(=O)[O-])cc2O)CCO1 ZINC001231452387 769265811 /nfs/dbraw/zinc/26/58/11/769265811.db2.gz NXIVBJLGZDLBTP-ZDUSSCGKSA-N 0 2 309.318 0.854 20 10 DCCDLN CCOC(=O)[C@@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2O)CCO1 ZINC001231452387 769265815 /nfs/dbraw/zinc/26/58/15/769265815.db2.gz NXIVBJLGZDLBTP-ZDUSSCGKSA-N 0 2 309.318 0.854 20 10 DCCDLN COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])c(O)c1OC ZINC001607252543 1170419432 /nfs/dbraw/zinc/41/94/32/1170419432.db2.gz QAVDKDBDJJMROH-JTQLQIEISA-N 0 2 324.333 0.185 20 10 DCCDLN COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])c(O)c1OC ZINC001607252543 1170419438 /nfs/dbraw/zinc/41/94/38/1170419438.db2.gz QAVDKDBDJJMROH-JTQLQIEISA-N 0 2 324.333 0.185 20 10 DCCDLN C[N@@H+]1CCO[C@@H](CNC(=O)c2cc(=O)n(-c3ccccc3)[n-]2)C1 ZINC001147887191 767862655 /nfs/dbraw/zinc/86/26/55/767862655.db2.gz GLJQHXIANOAOCF-ZDUSSCGKSA-N 0 2 316.361 0.226 20 10 DCCDLN C[N@H+]1CCO[C@@H](CNC(=O)c2cc(=O)n(-c3ccccc3)[n-]2)C1 ZINC001147887191 767862661 /nfs/dbraw/zinc/86/26/61/767862661.db2.gz GLJQHXIANOAOCF-ZDUSSCGKSA-N 0 2 316.361 0.226 20 10 DCCDLN NC(=O)c1cn2c(n1)CN(Cc1c(F)ccc(F)c1O)CC2 ZINC001276942080 944599545 /nfs/dbraw/zinc/59/95/45/944599545.db2.gz IVRFUGSFRKDDAN-UHFFFAOYSA-N 0 2 308.288 0.982 20 10 DCCDLN COc1c(O)c(C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)ccc1[N+](=O)[O-] ZINC001599345689 998000340 /nfs/dbraw/zinc/00/03/40/998000340.db2.gz YGRAJHRGIFORJJ-SNVBAGLBSA-N 0 2 312.278 0.594 20 10 DCCDLN COc1c(O)c(C[N@H+]2CCO[C@@H](C(=O)[O-])C2)ccc1[N+](=O)[O-] ZINC001599345689 998000352 /nfs/dbraw/zinc/00/03/52/998000352.db2.gz YGRAJHRGIFORJJ-SNVBAGLBSA-N 0 2 312.278 0.594 20 10 DCCDLN CCN1C(=O)C(=CNC[C@H]2CCCO2)C(=O)N(CC)C1=S ZINC000299250531 186725851 /nfs/dbraw/zinc/72/58/51/186725851.db2.gz BMHCSYWVHXKPLJ-SNVBAGLBSA-N 0 2 311.407 0.634 20 10 DCCDLN CN(C)c1ccc(CNC(=O)C[N@@H+]2CC[C@@](F)(C(=O)[O-])C2)cc1 ZINC000830636313 601551966 /nfs/dbraw/zinc/55/19/66/601551966.db2.gz XFCKNFXJNKDIGS-INIZCTEOSA-N 0 2 323.368 0.867 20 10 DCCDLN CN(C)c1ccc(CNC(=O)C[N@H+]2CC[C@@](F)(C(=O)[O-])C2)cc1 ZINC000830636313 601551967 /nfs/dbraw/zinc/55/19/67/601551967.db2.gz XFCKNFXJNKDIGS-INIZCTEOSA-N 0 2 323.368 0.867 20 10 DCCDLN Cc1ccc(C(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c(O)c1O ZINC001600342568 1168170207 /nfs/dbraw/zinc/17/02/07/1168170207.db2.gz QXVFDHBIPMWJRY-SNVBAGLBSA-N 0 2 305.290 0.555 20 10 DCCDLN Cc1ccc(C(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c(O)c1O ZINC001600342568 1168170213 /nfs/dbraw/zinc/17/02/13/1168170213.db2.gz QXVFDHBIPMWJRY-SNVBAGLBSA-N 0 2 305.290 0.555 20 10 DCCDLN COC(=O)[C@H]1CN(Cc2c(O)cc(F)cc2F)CCN1C ZINC001140584360 768535787 /nfs/dbraw/zinc/53/57/87/768535787.db2.gz OKUNORYGSHMRFG-GFCCVEGCSA-N 0 2 300.305 0.959 20 10 DCCDLN CN1C[C@]2(CC1=O)CCCCN2C(=O)c1cc(O)[nH]c(=O)c1 ZINC001269381258 940695856 /nfs/dbraw/zinc/69/58/56/940695856.db2.gz HZMGJRVVMXYMFS-OAHLLOKOSA-N 0 2 305.334 0.720 20 10 DCCDLN COc1cc(O)c(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1OC ZINC000833728294 605230363 /nfs/dbraw/zinc/23/03/63/605230363.db2.gz AAAWCPNEUHMLCY-JTQLQIEISA-N 0 2 324.333 0.185 20 10 DCCDLN COc1cc(O)c(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)[O-])cc1OC ZINC000833728294 605230365 /nfs/dbraw/zinc/23/03/65/605230365.db2.gz AAAWCPNEUHMLCY-JTQLQIEISA-N 0 2 324.333 0.185 20 10 DCCDLN O=C([O-])c1ccc(C[N@@H+]2CCn3cnc(CO)c3C2)c(O)c1 ZINC001235501696 769860600 /nfs/dbraw/zinc/86/06/00/769860600.db2.gz LYKTVLSKPRNQGZ-UHFFFAOYSA-N 0 2 303.318 0.795 20 10 DCCDLN O=C([O-])c1ccc(C[N@H+]2CCn3cnc(CO)c3C2)c(O)c1 ZINC001235501696 769860614 /nfs/dbraw/zinc/86/06/14/769860614.db2.gz LYKTVLSKPRNQGZ-UHFFFAOYSA-N 0 2 303.318 0.795 20 10 DCCDLN CN1CC2(C[NH+](Cc3cc(C(=O)[O-])ccc3O)C2)OCC1=O ZINC001273746744 948062548 /nfs/dbraw/zinc/06/25/48/948062548.db2.gz YWGXBWLWIBVBPL-UHFFFAOYSA-N 0 2 306.318 0.133 20 10 DCCDLN COc1ccc(O)c(CNC(=O)C[C@H]2SC(=N)NC2=O)c1 ZINC000769540706 668651993 /nfs/dbraw/zinc/65/19/93/668651993.db2.gz HJFHYMZNVMFWIB-SNVBAGLBSA-N 0 2 309.347 0.573 20 10 DCCDLN COc1c(O)c(CN2CCn3c(=O)[nH]nc3C2)ccc1[N+](=O)[O-] ZINC000775063673 668855148 /nfs/dbraw/zinc/85/51/48/668855148.db2.gz YBYSKJZOAQIIBK-UHFFFAOYSA-N 0 2 321.293 0.622 20 10 DCCDLN O=C([O-])c1cnn2c1[nH]c(C[N@@H+]1CCOC[C@H]1C1CC1)cc2=O ZINC000846255381 672303759 /nfs/dbraw/zinc/30/37/59/672303759.db2.gz SBVYAFVQXKYLQP-LBPRGKRZSA-N 0 2 318.333 0.744 20 10 DCCDLN O=C([O-])c1cnn2c1[nH]c(C[N@H+]1CCOC[C@H]1C1CC1)cc2=O ZINC000846255381 672303763 /nfs/dbraw/zinc/30/37/63/672303763.db2.gz SBVYAFVQXKYLQP-LBPRGKRZSA-N 0 2 318.333 0.744 20 10 DCCDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)C[C@@H](C)OC ZINC000282229977 685200055 /nfs/dbraw/zinc/20/00/55/685200055.db2.gz OXIKMPWBRBPGGJ-MRVPVSSYSA-N 0 2 303.336 0.955 20 10 DCCDLN CS(=O)(=O)Cc1nnc(CNC(=O)C2=CC(=O)CS2)[nH]1 ZINC001597722504 1168011445 /nfs/dbraw/zinc/01/14/45/1168011445.db2.gz VCIBKZCCKNYOQC-UHFFFAOYSA-N 0 2 316.364 0.046 20 10 DCCDLN CN1CCN(C2CN(Cc3c(O)cc(F)cc3F)C2)CC1=O ZINC001140583548 768535778 /nfs/dbraw/zinc/53/57/78/768535778.db2.gz KVCOJEYUBXLGRI-UHFFFAOYSA-N 0 2 311.332 0.629 20 10 DCCDLN CN1C(=O)C[C@@]2(CCCN(C(=O)c3cc(O)[nH]c(=O)c3)C2)C1=O ZINC001269381612 940695716 /nfs/dbraw/zinc/69/57/16/940695716.db2.gz QGHCXPMOQCZLGA-OAHLLOKOSA-N 0 2 319.317 0.104 20 10 DCCDLN CN1CC2(CCC1=O)CCN(C(=O)c1cc(O)[nH]c(=O)c1)CC2 ZINC001269381925 940695893 /nfs/dbraw/zinc/69/58/93/940695893.db2.gz YDFKQTGTKCJVNH-UHFFFAOYSA-N 0 2 319.361 0.967 20 10 DCCDLN CC(C)(C)NC(=O)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2 ZINC001270175063 940849223 /nfs/dbraw/zinc/84/92/23/940849223.db2.gz BHACMNUHNMCRSU-SNVBAGLBSA-N 0 2 319.361 0.870 20 10 DCCDLN CS(=O)(=O)CS(=O)(=O)Nc1cc(F)c(O)cc1F ZINC001260592512 947122666 /nfs/dbraw/zinc/12/26/66/947122666.db2.gz KOQDQZKPAQBDPY-UHFFFAOYSA-N 0 2 301.292 0.414 20 10 DCCDLN C[NH+]1CCN(C(=O)CSc2ncc(C(=O)[O-])s2)CC1 ZINC001598608102 993710370 /nfs/dbraw/zinc/71/03/70/993710370.db2.gz YGYRIROSAXSGRF-UHFFFAOYSA-N 0 2 301.393 0.707 20 10 DCCDLN COCCN(Cc1n[nH]c(=O)[nH]1)c1ccc(OC)c(OC)c1 ZINC000091622827 395726591 /nfs/dbraw/zinc/72/65/91/395726591.db2.gz OLWDEFCTGZBTCZ-UHFFFAOYSA-N 0 2 308.338 0.768 20 10 DCCDLN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1nc(C2=S=CC=C2)n[nH]1 ZINC000766862455 668548705 /nfs/dbraw/zinc/54/87/05/668548705.db2.gz QTOBHGVTESZHTB-UHFFFAOYSA-N 0 2 319.306 0.324 20 10 DCCDLN CNC(=O)NC[C@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000877650916 668636018 /nfs/dbraw/zinc/63/60/18/668636018.db2.gz PNCVVLKBPWEDCB-JTQLQIEISA-N 0 2 315.320 0.800 20 10 DCCDLN C[C@H]1C[N@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)[C@@H](C)CO1 ZINC000846239267 672302814 /nfs/dbraw/zinc/30/28/14/672302814.db2.gz VYCFWHIEINXWDC-IUCAKERBSA-N 0 2 306.322 0.742 20 10 DCCDLN C[C@H]1C[N@@H+](Cc2cc(=O)n3ncc(C(=O)[O-])c3[nH]2)[C@@H](C)CO1 ZINC000846239267 672302816 /nfs/dbraw/zinc/30/28/16/672302816.db2.gz VYCFWHIEINXWDC-IUCAKERBSA-N 0 2 306.322 0.742 20 10 DCCDLN O=C(Cc1ccc(O)c(O)c1)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC001617921382 1171391787 /nfs/dbraw/zinc/39/17/87/1171391787.db2.gz BHXCPOPNMRITJF-JTQLQIEISA-N 0 2 318.333 0.870 20 10 DCCDLN COCc1nnc(CNC(=O)C=Cc2ccc(O)c(O)c2)[nH]1 ZINC001639972420 1171859565 /nfs/dbraw/zinc/85/95/65/1171859565.db2.gz KOROKTUZCRMKCT-HYXAFXHYSA-N 0 2 304.306 0.692 20 10 DCCDLN N=CNC(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185552184 771927471 /nfs/dbraw/zinc/92/74/71/771927471.db2.gz CYPVTXOMGPMKIV-BYPYZUCNSA-N 0 2 318.241 0.303 20 10 DCCDLN NC(=O)c1cn(C2CN(Cc3ccc(F)c(F)c3O)C2)nn1 ZINC000877581416 668630402 /nfs/dbraw/zinc/63/04/02/668630402.db2.gz BPQLKIBYFYYPJN-UHFFFAOYSA-N 0 2 309.276 0.418 20 10 DCCDLN CN(C)C(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(O)[nH]c(=O)c1 ZINC001270176047 940850338 /nfs/dbraw/zinc/85/03/38/940850338.db2.gz MBDFNOXLHGQAIN-OBPYKSBLSA-N 0 2 319.361 0.726 20 10 DCCDLN NC(=O)[C@@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000092735120 303305529 /nfs/dbraw/zinc/30/55/29/303305529.db2.gz SHPFQEKPVRQTGH-JTQLQIEISA-N 0 2 315.713 0.640 20 10 DCCDLN NC(=O)[C@@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000092735120 303305534 /nfs/dbraw/zinc/30/55/34/303305534.db2.gz SHPFQEKPVRQTGH-JTQLQIEISA-N 0 2 315.713 0.640 20 10 DCCDLN C[NH+]1CCN(C2CN(Cc3ccc(C(=O)[O-])cc3O)C2)CC1 ZINC001231453524 769267604 /nfs/dbraw/zinc/26/76/04/769267604.db2.gz IESHSWOHDUENBI-UHFFFAOYSA-N 0 2 305.378 0.522 20 10 DCCDLN CN(C)C(=O)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001185542765 771932188 /nfs/dbraw/zinc/93/21/88/771932188.db2.gz WYMUOKLQQBEIIU-YFKPBYRVSA-N 0 2 319.269 0.668 20 10 DCCDLN COc1c(O)c(C[N@@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1[N+](=O)[O-] ZINC001599344087 997971863 /nfs/dbraw/zinc/97/18/63/997971863.db2.gz BIASXAHMKMMFFK-PSASIEDQSA-N 0 2 312.278 0.329 20 10 DCCDLN COc1c(O)c(C[N@H+]2C[C@H](O)C[C@@H]2C(=O)[O-])ccc1[N+](=O)[O-] ZINC001599344087 997971874 /nfs/dbraw/zinc/97/18/74/997971874.db2.gz BIASXAHMKMMFFK-PSASIEDQSA-N 0 2 312.278 0.329 20 10 DCCDLN O=C(NCc1nnc(CO)[nH]1)c1cc2cc(O)c(O)cc2s1 ZINC001557594117 1012286033 /nfs/dbraw/zinc/28/60/33/1012286033.db2.gz KASLJWBFXTYKDM-UHFFFAOYSA-N 0 2 320.330 0.853 20 10 DCCDLN COCC(=O)N1CCN(Cc2ccc(F)c(F)c2O)CC1 ZINC000876567417 668466663 /nfs/dbraw/zinc/46/66/63/668466663.db2.gz KMJAQHIRHWBMKK-UHFFFAOYSA-N 0 2 300.305 0.961 20 10 DCCDLN CNC(=O)NC[C@@H]1CN(Cc2ccc(F)c(F)c2O)CCO1 ZINC000877650917 668636087 /nfs/dbraw/zinc/63/60/87/668636087.db2.gz PNCVVLKBPWEDCB-SNVBAGLBSA-N 0 2 315.320 0.800 20 10 DCCDLN CCOC(=O)[C@@H]1C[N@H+](Cc2cc(C(=O)[O-])ccc2O)CCO1 ZINC001231565459 769269498 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