smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000425489740 563424399 /nfs/dbraw/zinc/42/43/99/563424399.db2.gz KQBFGYQRQHLIND-UHFFFAOYSA-N 2 0 399.333 2.863 20 5 GFBDRP O=[N+]([O-])c1sc(C[NH2+]CCCC[N@H+]2CCC[C@@H]2CO)cc1Br ZINC000602550018 565854676 /nfs/dbraw/zinc/85/46/76/565854676.db2.gz IAECSNISXPNVDB-LLVKDONJSA-N 2 0 392.319 2.745 20 5 GFBDRP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2ccc(Br)c([N+](=O)[O-])c2)CC1 ZINC000825275442 660417904 /nfs/dbraw/zinc/41/79/04/660417904.db2.gz NHEGVBSNPKOXOT-UHFFFAOYSA-N 2 0 399.333 2.863 20 5 GFBDRP Cc1ccc(N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c([N+](=O)[O-])c1Br ZINC000866011487 662456503 /nfs/dbraw/zinc/45/65/03/662456503.db2.gz FBNJLMDFWHWFSN-ZIAGYGMSSA-N 2 0 399.333 2.841 20 5 GFBDRP C[N@@H+]1CCN(CC[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1(C)C ZINC000602658345 565861352 /nfs/dbraw/zinc/86/13/52/565861352.db2.gz UWJCZDTWDGKZNB-UHFFFAOYSA-N 2 0 391.335 2.534 20 5 GFBDRP C[NH+](C)[C@H]1C[C@@H](C[NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)C1 ZINC000594512509 565397071 /nfs/dbraw/zinc/39/70/71/565397071.db2.gz JHVQLLXHTNAFMS-BJHJDKERSA-N 2 0 389.237 2.629 20 5 GFBDRP C[NH+](C)C1CCN(CC[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602587466 565856162 /nfs/dbraw/zinc/85/61/62/565856162.db2.gz HLSVYGLMKOKGCE-UHFFFAOYSA-N 2 0 391.335 2.534 20 5 GFBDRP C[NH+](C)C[C@@H]1CN(c2c(Br)cccc2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000866010562 662456209 /nfs/dbraw/zinc/45/62/09/662456209.db2.gz LVCNRCDPMAORNC-CHWSQXEVSA-N 2 0 385.306 2.533 20 5 GFBDRP CC[NH+]1CCN([C@@H](C)C[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602515902 565852681 /nfs/dbraw/zinc/85/26/81/565852681.db2.gz SXGPDZOJLDCUCG-NSHDSACASA-N 2 0 391.335 2.534 20 5 GFBDRP C[N@H+]1CC=C(C[NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC1 ZINC000289498415 563676558 /nfs/dbraw/zinc/67/65/58/563676558.db2.gz LTVTZGGNSAZCTN-UHFFFAOYSA-N 2 0 387.221 2.551 20 5 GFBDRP C[NH+]1CCN(C(C)(C)C[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602509953 565852418 /nfs/dbraw/zinc/85/24/18/565852418.db2.gz IJXDLZHMBYJYLO-UHFFFAOYSA-N 2 0 391.335 2.534 20 5 GFBDRP CCO[C@H](CC[NH+](C)C)C[NH2+]Cc1cc(Br)c([N+](=O)[O-])s1 ZINC000602586346 565856447 /nfs/dbraw/zinc/85/64/47/565856447.db2.gz ACWYEQCUMYOQIN-SNVBAGLBSA-N 2 0 380.308 2.865 20 5 GFBDRP C[NH+](C)CCN1CCC([NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602509144 565852210 /nfs/dbraw/zinc/85/22/10/565852210.db2.gz ORGHAUKRTLJGBD-UHFFFAOYSA-N 2 0 391.335 2.534 20 5 GFBDRP CN(CCC[N@H+](C)Cc1ccc(Br)cc1[N+](=O)[O-])CC[NH+](C)C ZINC000425458519 563423734 /nfs/dbraw/zinc/42/37/34/563423734.db2.gz MWITUGJBZSDNPD-UHFFFAOYSA-N 2 0 387.322 2.673 20 5 GFBDRP C[NH+](C)C[C@@H]1CN(c2cc(Br)ccc2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000866012707 662456500 /nfs/dbraw/zinc/45/65/00/662456500.db2.gz OHWSFUKTSBSGLO-CHWSQXEVSA-N 2 0 385.306 2.533 20 5 GFBDRP O=[N+]([O-])c1sc(C[NH2+]CCCC[NH+]2CCOCC2)cc1Br ZINC000602515510 565852945 /nfs/dbraw/zinc/85/29/45/565852945.db2.gz XEEKKERLHLTKFA-UHFFFAOYSA-N 2 0 378.292 2.621 20 5 GFBDRP C[C@@H](C[NH2+]Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-])CN1CC[NH+](C)CC1 ZINC000290979198 563728517 /nfs/dbraw/zinc/72/85/17/563728517.db2.gz YJQLIVYSQPBQKQ-LBPRGKRZSA-N 2 0 375.300 2.875 20 5 GFBDRP C[NH+](C)CCCC[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000289792934 563687131 /nfs/dbraw/zinc/68/71/31/563687131.db2.gz HUMIRLWOLGUMSZ-UHFFFAOYSA-N 2 0 377.226 2.631 20 5 GFBDRP C[C@H](CCN1CC[NH+](C)CC1)[NH2+]Cc1cc(Br)c([N+](=O)[O-])s1 ZINC000602620050 565858275 /nfs/dbraw/zinc/85/82/75/565858275.db2.gz SNHWKXZMMPMXMX-LLVKDONJSA-N 2 0 391.335 2.534 20 5 GFBDRP C[C@@H](CCN1CC[NH+](C)CC1)[NH2+]Cc1cc(Br)c([N+](=O)[O-])s1 ZINC000602620051 565858038 /nfs/dbraw/zinc/85/80/38/565858038.db2.gz SNHWKXZMMPMXMX-NSHDSACASA-N 2 0 391.335 2.534 20 5 GFBDRP C[NH+](C)C[C@@H]1CN(c2cccc(Br)c2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000866010009 662456219 /nfs/dbraw/zinc/45/62/19/662456219.db2.gz DGSVNRUTDPXJDR-CHWSQXEVSA-N 2 0 385.306 2.533 20 5 GFBDRP C[NH+](C)C[C@@H]1CN(c2ccc(Br)cc2[N+](=O)[O-])C[C@H]1C[NH+](C)C ZINC000866012933 662456508 /nfs/dbraw/zinc/45/65/08/662456508.db2.gz WTEPFNYKVUUSSP-CHWSQXEVSA-N 2 0 385.306 2.533 20 5 GFBDRP CC[NH+]1CCN([C@H](C)C[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602515901 565852784 /nfs/dbraw/zinc/85/27/84/565852784.db2.gz SXGPDZOJLDCUCG-LLVKDONJSA-N 2 0 391.335 2.534 20 5 GFBDRP CC[NH+]1CCN(CCC[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602589982 565856231 /nfs/dbraw/zinc/85/62/31/565856231.db2.gz ARWZCDZIBLWEGI-UHFFFAOYSA-N 2 0 391.335 2.536 20 5 GFBDRP C[NH+]1CCC(C[NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC1 ZINC000554978901 564779821 /nfs/dbraw/zinc/77/98/21/564779821.db2.gz PUMHDZWHBGNGBU-UHFFFAOYSA-N 2 0 389.237 2.631 20 5 GFBDRP CN1CC[NH+](CCCC[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602510051 565852928 /nfs/dbraw/zinc/85/29/28/565852928.db2.gz IQQVGWRDGQWCRW-UHFFFAOYSA-N 2 0 391.335 2.536 20 5 GFBDRP CN(CCC[N@H+](C)Cc1ccc(Br)c([N+](=O)[O-])c1)CC[NH+](C)C ZINC000808781407 659905724 /nfs/dbraw/zinc/90/57/24/659905724.db2.gz DZFNYKFKRKBCEW-UHFFFAOYSA-N 2 0 387.322 2.673 20 5 GFBDRP C[NH+](C)C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Br)C[C@H]1C[NH+](C)C ZINC000866012293 662456485 /nfs/dbraw/zinc/45/64/85/662456485.db2.gz XBUFRDFKOIWBLF-CHWSQXEVSA-N 2 0 385.306 2.533 20 5 GFBDRP CN(CC[N@H+](C)C1CCN(C)CC1)Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000283293576 563440838 /nfs/dbraw/zinc/44/08/38/563440838.db2.gz YAWNTBAFXGZOJT-UHFFFAOYSA-N 2 0 399.333 2.815 20 5 GFBDRP C[N@@H+]1CCCN(CCC[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000894374949 663458989 /nfs/dbraw/zinc/45/89/89/663458989.db2.gz HNKNJSGLZRYJCD-UHFFFAOYSA-N 2 0 391.335 2.536 20 5 GFBDRP C[C@@H](CN(C)CCC[NH+](C)C)NC(=O)c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000855346950 661987360 /nfs/dbraw/zinc/98/73/60/661987360.db2.gz PQBGWTYIOYNRCK-NSHDSACASA-N 2 0 391.299 2.903 20 5 GFBDRP CCO[C@@H](CC[NH+](C)C)C[NH2+]Cc1cc(Br)c([N+](=O)[O-])s1 ZINC000602586345 565856065 /nfs/dbraw/zinc/85/60/65/565856065.db2.gz ACWYEQCUMYOQIN-JTQLQIEISA-N 2 0 380.308 2.865 20 5 GFBDRP C[C@H](C[NH2+]Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-])CN1CC[NH+](C)CC1 ZINC000290979194 563728780 /nfs/dbraw/zinc/72/87/80/563728780.db2.gz YJQLIVYSQPBQKQ-GFCCVEGCSA-N 2 0 375.300 2.875 20 5 GFBDRP O=[N+]([O-])c1sc(C[NH2+]CCCC[N@H+]2CCC[C@H]2CO)cc1Br ZINC000602550019 565854856 /nfs/dbraw/zinc/85/48/56/565854856.db2.gz IAECSNISXPNVDB-NSHDSACASA-N 2 0 392.319 2.745 20 5 GFBDRP CC(C)[NH+]1CCC(O)(C[NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602570896 565854974 /nfs/dbraw/zinc/85/49/74/565854974.db2.gz XWWXNKJXNGOPBP-UHFFFAOYSA-N 2 0 392.319 2.744 20 5 GFBDRP