smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000107972009 569251961 /nfs/dbraw/zinc/25/19/61/569251961.db2.gz WYKOAZUDVXVOSG-FQEVSTJZSA-N 1 0 440.456 3.188 40 5 IGBBRO CCC[N+]12[C@H]3C[C@@]45c6cc(Br)ccc6N(C)[C@@H]4[C@@H]1C[C@H]([C@H]3[C@H]5O)[C@H](CC)[C@@H]2O ZINC000104205443 557322230 /nfs/dbraw/zinc/32/22/30/557322230.db2.gz WVWGVZDBDCIGAJ-DWLMKECWSA-N 1 0 448.425 3.242 40 5 IGBBRO CCN(CC)c1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000020154300 569336208 /nfs/dbraw/zinc/33/62/08/569336208.db2.gz ZNKGKOCJVNLWBP-UHFFFAOYSA-N 1 0 442.476 3.011 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223281060 568793373 /nfs/dbraw/zinc/79/33/73/568793373.db2.gz HJMVKELVDYCUJI-LEWJYISDSA-N 1 0 436.541 3.315 40 5 IGBBRO CC[NH+](CC)CCCN(CC(=O)N(C)Cc1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006511130 562947029 /nfs/dbraw/zinc/94/70/29/562947029.db2.gz JHVXSCSWKNVFQZ-UHFFFAOYSA-N 1 0 440.544 3.428 40 5 IGBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000408566616 557417209 /nfs/dbraw/zinc/41/72/09/557417209.db2.gz ARFZSYRAPHYRQU-UHFFFAOYSA-N 1 0 432.864 3.039 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280869 568793371 /nfs/dbraw/zinc/79/33/71/568793371.db2.gz AJQMNYHLTCJHPT-NHCUHLMSSA-N 1 0 436.541 3.315 40 5 IGBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)NC(C)(C)C ZINC000016322873 568876841 /nfs/dbraw/zinc/87/68/41/568876841.db2.gz DLQHTSVRBDURSD-UHFFFAOYSA-N 1 0 430.505 3.099 40 5 IGBBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccccn2)n1 ZINC000329008462 569321873 /nfs/dbraw/zinc/32/18/73/569321873.db2.gz LQPGRXPOTCOICT-UHFFFAOYSA-N 1 0 427.896 3.051 40 5 IGBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000021595839 569391867 /nfs/dbraw/zinc/39/18/67/569391867.db2.gz KBKGEDRVHGFYFJ-UHFFFAOYSA-N 1 0 432.864 3.039 40 5 IGBBRO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000408570257 557418610 /nfs/dbraw/zinc/41/86/10/557418610.db2.gz TYNUFPGXQINGAQ-UHFFFAOYSA-N 1 0 432.864 3.039 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280766 568793393 /nfs/dbraw/zinc/79/33/93/568793393.db2.gz AJQMNYHLTCJHPT-RTWAWAEBSA-N 1 0 436.541 3.315 40 5 IGBBRO Cn1c(CCc2nc3ccccc3[nH]2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] ZINC000006444734 568906940 /nfs/dbraw/zinc/90/69/40/568906940.db2.gz HUWRAWVTGAUAON-UHFFFAOYSA-N 1 0 437.485 3.116 40 5 IGBBRO COc1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1Br ZINC000020154292 569336386 /nfs/dbraw/zinc/33/63/86/569336386.db2.gz HKHLIPSUHLBLHI-UHFFFAOYSA-N 1 0 435.278 3.028 40 5 IGBBRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)CC1 ZINC000017095494 569172420 /nfs/dbraw/zinc/17/24/20/569172420.db2.gz AIUYBKHRFDOGIW-UHFFFAOYSA-N 1 0 427.530 3.172 40 5 IGBBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccncc2)n1 ZINC000329022647 569321833 /nfs/dbraw/zinc/32/18/33/569321833.db2.gz OOLKCJMQDSGQDD-UHFFFAOYSA-N 1 0 427.896 3.051 40 5 IGBBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2cccnc2)n1 ZINC000328968093 569321314 /nfs/dbraw/zinc/32/13/14/569321314.db2.gz CXVLFACGNNMOJU-UHFFFAOYSA-N 1 0 427.896 3.051 40 5 IGBBRO C[NH+](C)CCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000008792240 568927148 /nfs/dbraw/zinc/92/71/48/568927148.db2.gz QCQCNYWBBDYBNA-UHFFFAOYSA-N 1 0 428.492 3.039 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280822 568793377 /nfs/dbraw/zinc/79/33/77/568793377.db2.gz AJQMNYHLTCJHPT-LEWJYISDSA-N 1 0 436.541 3.315 40 5 IGBBRO CCC[NH+](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004933870 557409917 /nfs/dbraw/zinc/40/99/17/557409917.db2.gz GKJHAHMMGLAJSB-UHFFFAOYSA-N 1 0 445.428 3.229 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223281002 568793396 /nfs/dbraw/zinc/79/33/96/568793396.db2.gz HJMVKELVDYCUJI-RTWAWAEBSA-N 1 0 436.541 3.315 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000223280707 568793363 /nfs/dbraw/zinc/79/33/63/568793363.db2.gz AJQMNYHLTCJHPT-SFTDATJTSA-N 1 0 436.541 3.315 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223281117 568793385 /nfs/dbraw/zinc/79/33/85/568793385.db2.gz HJMVKELVDYCUJI-NHCUHLMSSA-N 1 0 436.541 3.315 40 5 IGBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000223280944 568793387 /nfs/dbraw/zinc/79/33/87/568793387.db2.gz HJMVKELVDYCUJI-SFTDATJTSA-N 1 0 436.541 3.315 40 5 IGBBRO O=C1c2cc(Br)cc([N+](=O)[O-])c2OCC1(CN1CCCC1)C[NH+]1CCCC1 ZINC000019144112 569316364 /nfs/dbraw/zinc/31/63/64/569316364.db2.gz RHCZLTGGFVJAPQ-UHFFFAOYSA-N 1 0 438.322 3.110 40 5 IGBBRO CC[NH+]1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)CC1 ZINC000017095491 569172814 /nfs/dbraw/zinc/17/28/14/569172814.db2.gz LLCMYBNBPIAMEE-UHFFFAOYSA-N 1 0 427.530 3.172 40 5 IGBBRO CCOC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] ZINC000107972005 569251892 /nfs/dbraw/zinc/25/18/92/569251892.db2.gz WYKOAZUDVXVOSG-HXUWFJFHSA-N 1 0 440.456 3.188 40 5 IGBBRO O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154364 569336240 /nfs/dbraw/zinc/33/62/40/569336240.db2.gz HGMGSMIICDDLRV-QHHAFSJGSA-N 1 0 431.836 3.218 40 5 IGBBRO O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154335 569336219 /nfs/dbraw/zinc/33/62/19/569336219.db2.gz VMRMSFPTRPYSCE-UHFFFAOYSA-N 1 0 425.272 3.329 40 5 IGBBRO CCOc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)NC(C)(C)C ZINC000016688912 568938148 /nfs/dbraw/zinc/93/81/48/568938148.db2.gz KJIHWHZDWOVTQL-UHFFFAOYSA-N 1 0 444.532 3.489 40 5 IGBBRO COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154313 569336086 /nfs/dbraw/zinc/33/60/86/569336086.db2.gz GXFJSLRGFXOYRG-UHFFFAOYSA-N 1 0 449.305 3.336 40 5 IGBBRO CC(C)[NH+](CCOC(=O)c1ccc([N+](=O)[O-])cc1)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004933867 557409968 /nfs/dbraw/zinc/40/99/68/557409968.db2.gz KCBIIQDIIQRJMX-UHFFFAOYSA-N 1 0 445.428 3.227 40 5 IGBBRO