smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Cl)cc(Cl)cc1C[NH2+]Cc1ccc(Br)s1 ZINC000038018503 205038212 /nfs/dbraw/zinc/03/82/12/205038212.db2.gz HTZMGEHPIHSZFL-UHFFFAOYSA-N 0 0 367.095 4.813 20 10 FJCDRN Cc1ccc(C)n1-c1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1 ZINC000105831282 206010777 /nfs/dbraw/zinc/01/07/77/206010777.db2.gz RKGOKRYRPARRNJ-UHFFFAOYSA-N 0 0 373.456 4.695 20 10 FJCDRN Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)n1-c1ccccn1 ZINC000106072521 206013955 /nfs/dbraw/zinc/01/39/55/206013955.db2.gz ZXXJNJPZTPNBSX-UHFFFAOYSA-N 0 0 359.351 4.760 20 10 FJCDRN Cc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)n1-c1ccccn1 ZINC000107931135 222406202 /nfs/dbraw/zinc/40/62/02/222406202.db2.gz DPYPHJZUGHUZFN-UHFFFAOYSA-N 0 0 374.469 4.865 20 10 FJCDRN COCCn1c(C)c(C)c2cc(C(=O)N3CCCC[C@H]3C(C)C)ccc21 ZINC000604960409 568424256 /nfs/dbraw/zinc/42/42/56/568424256.db2.gz MAZWJZXLLGVFTQ-FQEVSTJZSA-N 0 0 356.510 4.555 20 10 FJCDRN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000105175921 222366222 /nfs/dbraw/zinc/36/62/22/222366222.db2.gz ARIRUKGGKDYLGA-UHFFFAOYSA-N 0 0 351.277 4.722 20 10 FJCDRN C[C@H]([NH2+][C@H]1C[C@@H](CO)c2ccccc21)c1ccc(Cl)c(Cl)c1[O-] ZINC000365293671 568434969 /nfs/dbraw/zinc/43/49/69/568434969.db2.gz UVHUVBJTFXOBPU-MMPTUQATSA-N 0 0 352.261 4.571 20 10 FJCDRN C[C@@H](c1ccccc1)N(Cc1ccccc1O)C(=O)[C@@H]1C[C@H]1c1cccnc1 ZINC000365389397 568593527 /nfs/dbraw/zinc/59/35/27/568593527.db2.gz XVCTUNUILHLIOA-BULFRSBZSA-N 0 0 372.468 4.681 20 10 FJCDRN CCOc1ccc(N2C(=O)/C(=C/c3ccccc3C)SC2=S)cc1 ZINC000058822716 205278828 /nfs/dbraw/zinc/27/88/28/205278828.db2.gz DQSQUUXZIQYPCO-ATVHPVEESA-N 0 0 355.484 4.800 20 10 FJCDRN Cc1ccccc1S(=O)(=O)[N-]c1nc(-c2ccc(Cl)cc2)cs1 ZINC000103299440 222333024 /nfs/dbraw/zinc/33/30/24/222333024.db2.gz YBOUDAABUSATHI-UHFFFAOYSA-N 0 0 364.879 4.573 20 10 FJCDRN C[C@H]([NH2+][C@@H]1C[C@H](CO)c2ccccc21)c1ccc(Cl)c(Cl)c1[O-] ZINC000365293665 568434906 /nfs/dbraw/zinc/43/49/06/568434906.db2.gz UVHUVBJTFXOBPU-LYOVBCGYSA-N 0 0 352.261 4.571 20 10 FJCDRN Fc1ccc2c(C3=CCN(c4ccc(Br)cn4)CC3)c[nH]c2c1 ZINC000303774405 568275609 /nfs/dbraw/zinc/27/56/09/568275609.db2.gz FXEUVASGKQDERY-UHFFFAOYSA-N 0 0 372.241 4.758 20 10 FJCDRN COCCn1c(C)c(C)c2cc(C(=O)NC(C)(C)c3cccs3)ccc21 ZINC000604855228 568378314 /nfs/dbraw/zinc/37/83/14/568378314.db2.gz YORIQNOXYIVAHC-UHFFFAOYSA-N 0 0 370.518 4.631 20 10 FJCDRN C[C@H]([NH2+][C@@H]1C[C@@H](CO)c2ccccc21)c1ccc(Cl)c(Cl)c1[O-] ZINC000365293673 568434982 /nfs/dbraw/zinc/43/49/82/568434982.db2.gz UVHUVBJTFXOBPU-XMZIXOGTSA-N 0 0 352.261 4.571 20 10 FJCDRN C[C@H](c1ccccc1)N(Cc1ccccc1O)C(=O)[C@@H]1C[C@H]1c1cccnc1 ZINC000365389402 568593560 /nfs/dbraw/zinc/59/35/60/568593560.db2.gz XVCTUNUILHLIOA-VOQZNFBZSA-N 0 0 372.468 4.681 20 10 FJCDRN COc1ccccc1N1C(=O)/C(=C/c2ccc(SC)cc2)SC1=S ZINC000041108532 210044599 /nfs/dbraw/zinc/04/45/99/210044599.db2.gz JVMJVFRBELKOTD-WJDWOHSUSA-N 0 0 373.524 4.823 20 10 FJCDRN COCc1ccccc1NC(=O)c1cc(C)n(-c2ccc(F)cc2)c1C ZINC000046933208 205141635 /nfs/dbraw/zinc/14/16/35/205141635.db2.gz BZNBRNPGLZPBAI-UHFFFAOYSA-N 0 0 352.409 4.632 20 10 FJCDRN COc1cc2c(cc1NCC(=O)N1[C@H](C)CCC[C@H]1C)oc1ccccc12 ZINC000115302988 209341483 /nfs/dbraw/zinc/34/14/83/209341483.db2.gz NXHJAXRSAZNVDC-HUUCEWRRSA-N 0 0 366.461 4.796 20 10 FJCDRN O=C(Nc1cccc(N2CCCCC2)c1)c1ccc(OC(F)(F)F)cc1 ZINC000108840545 132244053 /nfs/dbraw/zinc/24/40/53/132244053.db2.gz QFRMDUCNENBMSO-UHFFFAOYSA-N 0 0 364.367 4.828 20 10 FJCDRN CC(=O)Nc1ccc(C)c(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1 ZINC000106310421 222386943 /nfs/dbraw/zinc/38/69/43/222386943.db2.gz NLAQJCCYAMJQRD-UHFFFAOYSA-N 0 0 361.445 4.613 20 10 FJCDRN C[C@H]([NH2+][C@H]1C[C@H](CO)c2ccccc21)c1ccc(Cl)c(Cl)c1[O-] ZINC000365293672 568434943 /nfs/dbraw/zinc/43/49/43/568434943.db2.gz UVHUVBJTFXOBPU-USBNGQNGSA-N 0 0 352.261 4.571 20 10 FJCDRN O=[N+]([O-])c1cc(F)ccc1N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 ZINC000603868321 568173098 /nfs/dbraw/zinc/17/30/98/568173098.db2.gz RWUGZJLEBVDLQE-UHFFFAOYSA-N 0 0 355.344 4.648 20 10 FJCDRN COc1ccc(OC)c(NC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c1 ZINC000104740339 209263639 /nfs/dbraw/zinc/26/36/39/209263639.db2.gz RTXMUHXAYSTSNO-UHFFFAOYSA-N 0 0 364.445 4.672 20 10 FJCDRN c1[nH]c2ncccc2c1C1=CCN(c2ncnc3c4ccccc4oc32)CC1 ZINC000025151269 132912800 /nfs/dbraw/zinc/91/28/00/132912800.db2.gz KGUDHWFOSXBPBX-UHFFFAOYSA-N 0 0 367.412 4.546 20 10 FJCDRN CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)SC1=S ZINC000001057760 219360558 /nfs/dbraw/zinc/36/05/58/219360558.db2.gz BEPVEHGWZIEIPO-BOPFTXTBSA-N 0 0 373.474 4.626 20 10 FJCDRN Cc1cc(C(=O)Nc2ccc(N(C)C)cc2C)c(C)n1-c1ccc(F)cc1 ZINC000108607769 209291294 /nfs/dbraw/zinc/29/12/94/209291294.db2.gz HIRPGCCYXMELCO-UHFFFAOYSA-N 0 0 365.452 4.860 20 10 FJCDRN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)cc2)SC1=S ZINC000020608703 220336056 /nfs/dbraw/zinc/33/60/56/220336056.db2.gz BKJXYNKLFHTQBO-BOPFTXTBSA-N 0 0 373.474 4.626 20 10 FJCDRN Cc1cc(C(=O)N2CC[C@H](C)[C@@H]3CCCC[C@@H]32)c(C)n1-c1ccccn1 ZINC000108473064 222418104 /nfs/dbraw/zinc/41/81/04/222418104.db2.gz FGSVKTQHXUUJJT-QSFXBCCZSA-N 0 0 351.494 4.530 20 10 FJCDRN COc1ccccc1/C=C1/SC(=S)N(c2ccccc2Cl)C1=O ZINC000027229380 571280794 /nfs/dbraw/zinc/28/07/94/571280794.db2.gz GBHGLQNENUZQEG-XNTDXEJSSA-N 0 0 361.875 4.754 20 10 FJCDRN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000109156631 222444802 /nfs/dbraw/zinc/44/48/02/222444802.db2.gz TUDXBRGZFHQLPI-UHFFFAOYSA-N 0 0 368.374 4.573 20 10 FJCDRN COCCn1c(C)c(C)c2cc(C(=O)N3CCCC[C@@H]3C(C)C)ccc21 ZINC000604960410 568424326 /nfs/dbraw/zinc/42/43/26/568424326.db2.gz MAZWJZXLLGVFTQ-HXUWFJFHSA-N 0 0 356.510 4.555 20 10 FJCDRN