smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000161467831 638549694 /nfs/dbraw/zinc/54/96/94/638549694.db2.gz PFGAGZSIDSHBKN-LBPRGKRZSA-N 0 3 396.263 0.948 10 5 GCBEHN CN(C(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(C)C1 ZINC000524652972 1196613878 /nfs/dbraw/zinc/61/38/78/1196613878.db2.gz LECODTSGRVWIFH-CQSZACIVSA-N 0 3 384.458 0.816 10 5 GCBEHN CCOC(=O)[C@@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC12COC2 ZINC000451131662 1196974638 /nfs/dbraw/zinc/97/46/38/1196974638.db2.gz HOTCSFHXPDOCFG-KBPBESRZSA-N 0 3 380.397 0.846 10 5 GCBEHN O=C(N[C@H]1CCCN(CCCO)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378749 1197058350 /nfs/dbraw/zinc/05/83/50/1197058350.db2.gz XRBZAPYRSLWOBK-KBPBESRZSA-N 0 3 394.428 0.755 10 5 GCBEHN O=C(N[C@H]1CCCN(CCCO)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378758 1197058796 /nfs/dbraw/zinc/05/87/96/1197058796.db2.gz XRBZAPYRSLWOBK-UONOGXRCSA-N 0 3 394.428 0.755 10 5 GCBEHN CCOC(=O)[C@H]1CN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC12COC2 ZINC000451123728 1196973590 /nfs/dbraw/zinc/97/35/90/1196973590.db2.gz FDAINZOJXJFDNI-GOEBONIOSA-N 0 3 380.397 0.846 10 5 GCBEHN O=C(N[C@@H]1CCCN(CCCO)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378757 1197058198 /nfs/dbraw/zinc/05/81/98/1197058198.db2.gz XRBZAPYRSLWOBK-KGLIPLIRSA-N 0 3 394.428 0.755 10 5 GCBEHN O=C(NC[C@@H]1CN2CCC[C@H]2CO1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000731879428 1201507140 /nfs/dbraw/zinc/50/71/40/1201507140.db2.gz XXZYPOOJIBXZEW-BFHYXJOUSA-N 0 3 392.412 0.772 10 5 GCBEHN CCOC(=O)[C@H]1CN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC12COC2 ZINC000451123727 1196973488 /nfs/dbraw/zinc/97/34/88/1196973488.db2.gz FDAINZOJXJFDNI-GDBMZVCRSA-N 0 3 380.397 0.846 10 5 GCBEHN [NH3+]C1C[C@H]2CS(=O)(=O)C[C@@H](C1)C2[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000365476947 530316226 /nfs/dbraw/zinc/31/62/26/530316226.db2.gz VUVAJOUJOXLTGT-QLHKPRNWSA-N 0 3 389.455 0.024 10 5 GCBEHN CN(C)CCNS(=O)(=O)c1ccc(N2CCN3CCC2CC3)c([N+](=O)[O-])c1 ZINC000190277727 1192232897 /nfs/dbraw/zinc/23/28/97/1192232897.db2.gz YAQYISPEDSOWBO-UHFFFAOYSA-N 0 3 397.501 0.719 10 5 GCBEHN CN1CCN(CCCNC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000110607864 1199134294 /nfs/dbraw/zinc/13/42/94/1199134294.db2.gz PGKOHOAPHQWQBC-AWEZNQCLSA-N 0 3 393.444 0.546 10 5 GCBEHN CCOC(=O)[C@H]1CN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC12COC2 ZINC000451131665 1186431373 /nfs/dbraw/zinc/43/13/73/1186431373.db2.gz HOTCSFHXPDOCFG-ZIAGYGMSSA-N 0 3 380.397 0.846 10 5 GCBEHN CN(CCN1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1)Cc1ccccc1 ZINC000104438743 1190028825 /nfs/dbraw/zinc/02/88/25/1190028825.db2.gz YEVHFRYYGAOKNF-UHFFFAOYSA-N 0 3 387.444 0.463 10 5 GCBEHN CCOC(=O)[C@@H]1CN(C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC12COC2 ZINC000451123730 1196973377 /nfs/dbraw/zinc/97/33/77/1196973377.db2.gz FDAINZOJXJFDNI-ZBFHGGJFSA-N 0 3 380.397 0.846 10 5 GCBEHN CCOC(=O)[C@H]1CN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC12COC2 ZINC000451131664 1196974856 /nfs/dbraw/zinc/97/48/56/1196974856.db2.gz HOTCSFHXPDOCFG-UONOGXRCSA-N 0 3 380.397 0.846 10 5 GCBEHN O=C(N[C@@H]1CCCN(CCCO)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000452378759 1197058622 /nfs/dbraw/zinc/05/86/22/1197058622.db2.gz XRBZAPYRSLWOBK-ZIAGYGMSSA-N 0 3 394.428 0.755 10 5 GCBEHN C[NH+](C)C[C@](C)(O)C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Br ZINC000161467707 638549793 /nfs/dbraw/zinc/54/97/93/638549793.db2.gz PFGAGZSIDSHBKN-GFCCVEGCSA-N 0 3 396.263 0.948 10 5 GCBEHN CN1CCN(CCCNC(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000110607867 1199134038 /nfs/dbraw/zinc/13/40/38/1199134038.db2.gz PGKOHOAPHQWQBC-CQSZACIVSA-N 0 3 393.444 0.546 10 5 GCBEHN O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000731879431 1201507166 /nfs/dbraw/zinc/50/71/66/1201507166.db2.gz XXZYPOOJIBXZEW-MCIONIFRSA-N 0 3 392.412 0.772 10 5 GCBEHN CCOC(=O)[C@@H]1CN(C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC12COC2 ZINC000451123729 1196973401 /nfs/dbraw/zinc/97/34/01/1196973401.db2.gz FDAINZOJXJFDNI-HOCLYGCPSA-N 0 3 380.397 0.846 10 5 GCBEHN CCOC(=O)[C@@H]1CN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC12COC2 ZINC000451131663 1196974755 /nfs/dbraw/zinc/97/47/55/1196974755.db2.gz HOTCSFHXPDOCFG-KGLIPLIRSA-N 0 3 380.397 0.846 10 5 GCBEHN CN1CCN(C(=O)CC2CCN(CCn3cc([N+](=O)[O-])ccc3=O)CC2)CC1 ZINC000132966257 1200034002 /nfs/dbraw/zinc/03/40/02/1200034002.db2.gz RNRDXFMHDQSVIC-UHFFFAOYSA-N 0 3 391.472 0.633 10 5 GCBEHN O=C(NC[C@@H]1CN2CCC[C@H]2CO1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000731879434 1201506973 /nfs/dbraw/zinc/50/69/73/1201506973.db2.gz XXZYPOOJIBXZEW-MJBXVCDLSA-N 0 3 392.412 0.772 10 5 GCBEHN O=C(NC[C@@H]1CN2CCC[C@@H]2CO1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000731879432 1201507469 /nfs/dbraw/zinc/50/74/69/1201507469.db2.gz XXZYPOOJIBXZEW-MGPQQGTHSA-N 0 3 392.412 0.772 10 5 GCBEHN CCN1CCCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000518941335 1195348131 /nfs/dbraw/zinc/34/81/31/1195348131.db2.gz RFVYLDSADDDRAW-UHFFFAOYSA-N 0 3 384.458 0.817 10 5 GCBEHN CN(C(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCCN(C)C1 ZINC000524652971 1196613751 /nfs/dbraw/zinc/61/37/51/1196613751.db2.gz LECODTSGRVWIFH-AWEZNQCLSA-N 0 3 384.458 0.816 10 5 GCBEHN