smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[C@H]2[C@H](Cc3ccccc3)[NH2+][C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000015022323 568632236 /nfs/dbraw/zinc/63/22/36/568632236.db2.gz OYYRYRGCYOYKDO-MLCQCVOFSA-N 1 0 427.460 3.656 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292402 568794196 /nfs/dbraw/zinc/79/41/96/568794196.db2.gz DHCQDKBWABVIEA-RTWAWAEBSA-N 1 0 437.525 3.784 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223283974 568793405 /nfs/dbraw/zinc/79/34/05/568793405.db2.gz GPUMEPDXIFYABE-LEWJYISDSA-N 1 0 437.525 3.784 40 5 IHBBRO C[NH+]1CCC(Oc2ccc(CNC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216929168 569436270 /nfs/dbraw/zinc/43/62/70/569436270.db2.gz LVPZDYABTLCJRO-UHFFFAOYSA-N 1 0 429.542 3.617 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292510 568794155 /nfs/dbraw/zinc/79/41/55/568794155.db2.gz DHCQDKBWABVIEA-NHCUHLMSSA-N 1 0 437.525 3.784 40 5 IHBBRO CC1CCN(c2ccc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)cc2[N+](=O)[O-])CC1 ZINC000021595685 569391872 /nfs/dbraw/zinc/39/18/72/569391872.db2.gz FHCVOYVWGMTEAP-UHFFFAOYSA-N 1 0 437.544 3.835 40 5 IHBBRO CC[NH+](CC)CCCN1C(=S)N=NC1c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1 ZINC000002793520 569421519 /nfs/dbraw/zinc/42/15/19/569421519.db2.gz RDTJWUBGPQCFRJ-UHFFFAOYSA-N 1 0 443.577 3.736 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223283856 568793361 /nfs/dbraw/zinc/79/33/61/568793361.db2.gz GPUMEPDXIFYABE-SFTDATJTSA-N 1 0 437.525 3.784 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292170 568794164 /nfs/dbraw/zinc/79/41/64/568794164.db2.gz LAMCQSVPILWKAJ-RTWAWAEBSA-N 1 0 437.525 3.784 40 5 IHBBRO CC(C)(C)NC(=O)COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000016322865 568876926 /nfs/dbraw/zinc/87/69/26/568876926.db2.gz QWPHWNYEEPYCMY-UHFFFAOYSA-N 1 0 434.924 3.743 40 5 IHBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1 ZINC000020154359 569336222 /nfs/dbraw/zinc/33/62/22/569336222.db2.gz ADHRWAMOEXCIPI-UHFFFAOYSA-N 1 0 432.480 3.836 40 5 IHBBRO C[NH+](C)CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 ZINC000225564012 569404445 /nfs/dbraw/zinc/40/44/45/569404445.db2.gz HLWLPOAPODXPKI-UHFFFAOYSA-N 1 0 427.501 3.612 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292122 193963575 /nfs/dbraw/zinc/96/35/75/193963575.db2.gz LAMCQSVPILWKAJ-SFTDATJTSA-N 1 0 437.525 3.784 40 5 IHBBRO CC1CCN(c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2[N+](=O)[O-])CC1 ZINC000021596116 569391878 /nfs/dbraw/zinc/39/18/78/569391878.db2.gz XIHMSDHATGYARF-UHFFFAOYSA-N 1 0 437.544 3.835 40 5 IHBBRO COc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000006297628 568882079 /nfs/dbraw/zinc/88/20/79/568882079.db2.gz ZCRRQGQINWVHQV-UHFFFAOYSA-N 1 0 428.514 3.716 40 5 IHBBRO O=C1[C@H]2[C@@H](Cc3ccccc3)[NH2+][C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000015022319 568632375 /nfs/dbraw/zinc/63/23/75/568632375.db2.gz OYYRYRGCYOYKDO-LDVJMBRRSA-N 1 0 427.460 3.656 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292452 568794203 /nfs/dbraw/zinc/79/42/03/568794203.db2.gz DHCQDKBWABVIEA-LEWJYISDSA-N 1 0 437.525 3.784 40 5 IHBBRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+]3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000005949401 568739161 /nfs/dbraw/zinc/73/91/61/568739161.db2.gz AEIOARTXSUNFFL-UHFFFAOYSA-N 1 0 428.514 3.716 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292219 568794135 /nfs/dbraw/zinc/79/41/35/568794135.db2.gz LAMCQSVPILWKAJ-LEWJYISDSA-N 1 0 437.525 3.784 40 5 IHBBRO C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccccc2)n1 ZINC000329060819 569322944 /nfs/dbraw/zinc/32/29/44/569322944.db2.gz WOAWBWWIRSPJDQ-UHFFFAOYSA-N 1 0 426.908 3.656 40 5 IHBBRO O=C(Nc1ccc(OCC[NH+]2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000225563524 569404456 /nfs/dbraw/zinc/40/44/56/569404456.db2.gz ZGYGMOOTDHCYNG-UHFFFAOYSA-N 1 0 439.512 3.756 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292275 568794152 /nfs/dbraw/zinc/79/41/52/568794152.db2.gz LAMCQSVPILWKAJ-NHCUHLMSSA-N 1 0 437.525 3.784 40 5 IHBBRO CCOc1ccc(C(=O)NC(=S)Nc2ccc(C[NH+](CC)CC)cc2)cc1[N+](=O)[O-] ZINC000017097042 569172303 /nfs/dbraw/zinc/17/23/03/569172303.db2.gz VNVOGSFEPKCSMA-UHFFFAOYSA-N 1 0 430.530 3.962 40 5 IHBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cccc(OCc2ccccc2)c1 ZINC000020154358 569336235 /nfs/dbraw/zinc/33/62/35/569336235.db2.gz XUYKHTGOKPAUHQ-UHFFFAOYSA-N 1 0 432.480 3.836 40 5 IHBBRO C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154350 569336114 /nfs/dbraw/zinc/33/61/14/569336114.db2.gz UMTTUDIJYKYZLK-LBPRGKRZSA-N 1 0 439.299 3.717 40 5 IHBBRO Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154346 569336245 /nfs/dbraw/zinc/33/62/45/569336245.db2.gz XJUQBEGOEKABJL-UHFFFAOYSA-N 1 0 439.299 3.637 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223284027 568793349 /nfs/dbraw/zinc/79/33/49/568793349.db2.gz GPUMEPDXIFYABE-NHCUHLMSSA-N 1 0 437.525 3.784 40 5 IHBBRO C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154348 569336092 /nfs/dbraw/zinc/33/60/92/569336092.db2.gz UMTTUDIJYKYZLK-GFCCVEGCSA-N 1 0 439.299 3.717 40 5 IHBBRO O=C1[C@@H]2[C@@H](Cc3ccccc3)[NH2+][C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 ZINC000100210648 557367765 /nfs/dbraw/zinc/36/77/65/557367765.db2.gz OYYRYRGCYOYKDO-LUKWVAJMSA-N 1 0 427.460 3.656 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292350 568794122 /nfs/dbraw/zinc/79/41/22/568794122.db2.gz DHCQDKBWABVIEA-SFTDATJTSA-N 1 0 437.525 3.784 40 5 IHBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cc(Br)ccc1Cl ZINC000020154245 569336242 /nfs/dbraw/zinc/33/62/42/569336242.db2.gz OJXHTGYLIOACMO-UHFFFAOYSA-N 1 0 439.697 3.673 40 5 IHBBRO C[NH+](C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223283915 568793375 /nfs/dbraw/zinc/79/33/75/568793375.db2.gz GPUMEPDXIFYABE-RTWAWAEBSA-N 1 0 437.525 3.784 40 5 IHBBRO