smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccn2c(c1)nc(-c1cccc([N+](=O)[O-])c1)c2CN1CC[NH2+]CC1 ZINC000002599632 203918947 /nfs/dbraw/zinc/91/89/47/203918947.db2.gz IFBLUHITMRCPSA-UHFFFAOYSA-N 1 0 351.410 2.623 40 5 FFBBRO O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCCCC1 ZINC000013674303 506949734 /nfs/dbraw/zinc/94/97/34/506949734.db2.gz SNKRNFYAYOBXMY-UHFFFAOYSA-N 1 0 351.472 2.820 40 5 FFBBRO Cc1ccc(C[N+](C)(C)CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c(C)c1 ZINC000004559699 206237784 /nfs/dbraw/zinc/23/77/84/206237784.db2.gz LUQPFONOBDQFCQ-HNJRGHQBSA-N 1 0 353.486 2.687 40 5 FFBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000013648055 506949923 /nfs/dbraw/zinc/94/99/23/506949923.db2.gz LRUOPTHSUAGSDL-ZIAGYGMSSA-N 1 0 369.487 2.550 40 5 FFBBRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000216359150 523020964 /nfs/dbraw/zinc/02/09/64/523020964.db2.gz SZIBAEGOUYLXCB-INIZCTEOSA-N 1 0 369.487 2.669 40 5 FFBBRO COc1ccc([N+]2=C3CCCCN3[C@@](O)(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002966348 204071019 /nfs/dbraw/zinc/07/10/19/204071019.db2.gz KLRVCISCALCTEO-FQEVSTJZSA-N 1 0 368.413 2.864 40 5 FFBBRO Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)c(CN3CC[NH2+]CC3)n2c1 ZINC000002599673 204044915 /nfs/dbraw/zinc/04/49/15/204044915.db2.gz KDYSUAXJDWILEU-UHFFFAOYSA-N 1 0 351.410 2.623 40 5 FFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000010544224 204398733 /nfs/dbraw/zinc/39/87/33/204398733.db2.gz NGOFBFVNQXYBFU-CQSZACIVSA-N 1 0 355.460 2.528 40 5 FFBBRO Cc1ccc(S(=O)(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1[N+](=O)[O-] ZINC000013668814 506948704 /nfs/dbraw/zinc/94/87/04/506948704.db2.gz WMQGTCYDEZUTAD-KBPBESRZSA-N 1 0 369.487 2.550 40 5 FFBBRO COc1cc2c3c4c1O[C@]1(OC)C[C@]4(CC[C@@H]1O)CC[C@@H]3[N+](C)(C)CC2 ZINC000017146775 209604660 /nfs/dbraw/zinc/60/46/60/209604660.db2.gz KJXIOZWUBJODKB-XYAWUURFSA-N 1 0 360.474 2.680 40 5 FFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000010544208 207303727 /nfs/dbraw/zinc/30/37/27/207303727.db2.gz UPJIDWDBLUTLOC-CQSZACIVSA-N 1 0 355.460 2.528 40 5 FFBBRO COc1cc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC ZINC000007274877 263349598 /nfs/dbraw/zinc/34/95/98/263349598.db2.gz XMKJTKWFKUATAJ-UHFFFAOYSA-N 1 0 361.398 2.822 40 5 FFBBRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000006517656 506486676 /nfs/dbraw/zinc/48/66/76/506486676.db2.gz MUUACQFPZLGYOE-UHFFFAOYSA-N 1 0 354.410 2.989 40 5 FFBBRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000010544223 263366269 /nfs/dbraw/zinc/36/62/69/263366269.db2.gz GFCKGNOZCOWVPA-AWEZNQCLSA-N 1 0 355.460 2.528 40 5 FFBBRO Cc1ccc(C[N+](C)(C)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c(C)c1 ZINC000004559696 506382098 /nfs/dbraw/zinc/38/20/98/506382098.db2.gz LUQPFONOBDQFCQ-TZRIAGMCSA-N 1 0 353.486 2.687 40 5 FFBBRO CC(C)[NH2+]CCNc1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000199799379 509234830 /nfs/dbraw/zinc/23/48/30/509234830.db2.gz NIILQWHXMNLIGJ-UHFFFAOYSA-N 1 0 351.798 2.587 40 5 FFBBRO O=C(CSc1ccccc1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154396 507215923 /nfs/dbraw/zinc/21/59/23/507215923.db2.gz SALUMJHESBUQDU-UHFFFAOYSA-N 1 0 372.450 2.735 40 5 FFBBRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(C=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000017040042 534961014 /nfs/dbraw/zinc/96/10/14/534961014.db2.gz IZNQUTLSWSDXCM-KTKRTIGZSA-N 1 0 364.409 2.951 40 5 FFBBRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(/C=C\c2ccc([N+](=O)[O-])cc2)c1 ZINC000004773454 506393251 /nfs/dbraw/zinc/39/32/51/506393251.db2.gz UEGVIROQMLABBB-SREVYHEPSA-N 1 0 364.409 2.951 40 5 FFBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000013648063 506949349 /nfs/dbraw/zinc/94/93/49/506949349.db2.gz LRUOPTHSUAGSDL-KBPBESRZSA-N 1 0 369.487 2.550 40 5 FFBBRO CCCCO[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1[N+](C)(C)C ZINC000086053371 508320354 /nfs/dbraw/zinc/32/03/54/508320354.db2.gz XSABTWAXKCYQPZ-ONCDUWEWSA-N 1 0 364.506 2.884 40 5 FFBBRO CC[NH+](CC)CCNc1ccc2nnn3c2c1c(=O)c1cc(OC)ccc13 ZINC000005732925 207115534 /nfs/dbraw/zinc/11/55/34/207115534.db2.gz YUYJABGAVLKAJQ-UHFFFAOYSA-N 1 0 365.437 2.596 40 5 FFBBRO C[N+]1(C[C@@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CCCCC1 ZINC000226072486 209366081 /nfs/dbraw/zinc/36/60/81/209366081.db2.gz WRFSHOPSWMYUPC-DIGXMAGLSA-N 1 0 352.539 2.980 40 5 FFBBRO Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CC[NH2+]CC3)n2c1 ZINC000002599674 506283820 /nfs/dbraw/zinc/28/38/20/506283820.db2.gz UCDZOVKURGWDFY-UHFFFAOYSA-N 1 0 351.410 2.623 40 5 FFBBRO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408604854 513088750 /nfs/dbraw/zinc/08/87/50/513088750.db2.gz FNCQDWHAIDMFCB-IBGZPJMESA-N 1 0 351.406 2.868 40 5 FFBBRO C[NH+]1CCC(Oc2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216925633 523782917 /nfs/dbraw/zinc/78/29/17/523782917.db2.gz BUGAFCYDWSSNCB-UHFFFAOYSA-N 1 0 369.421 2.998 40 5 FFBBRO CC(C)[C@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000329025352 210130772 /nfs/dbraw/zinc/13/07/72/210130772.db2.gz PGGTZQHMOMBDAQ-INIZCTEOSA-N 1 0 371.441 2.725 40 5 FFBBRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000013674063 220083472 /nfs/dbraw/zinc/08/34/72/220083472.db2.gz DFSWHKWKCRSBAP-HNNXBMFYSA-N 1 0 369.487 2.836 40 5 FFBBRO COc1c(C)cccc1C(=O)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154311 507214338 /nfs/dbraw/zinc/21/43/38/507214338.db2.gz LIOWGKBIJXPDEE-UHFFFAOYSA-N 1 0 370.409 2.574 40 5 FFBBRO CC[N+](CC)(CCOC(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2)Cc1ccccc1 ZINC000005352065 506437422 /nfs/dbraw/zinc/43/74/22/506437422.db2.gz YRPKGERMAJICNP-RMMWZPCPSA-N 1 0 372.485 2.784 40 5 FFBBRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000010544225 506746186 /nfs/dbraw/zinc/74/61/86/506746186.db2.gz NGOFBFVNQXYBFU-AWEZNQCLSA-N 1 0 355.460 2.528 40 5 FFBBRO C[N+]1(CCCn2c(=O)c3ccccc3n2-c2ccccc2)CCOCC1 ZINC000005535304 506448319 /nfs/dbraw/zinc/44/83/19/506448319.db2.gz YUEUJOBCHYHRML-UHFFFAOYSA-N 1 0 352.458 2.659 40 5 FFBBRO O=C(c1ccccc1[N+](=O)[O-])N1CC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408603986 513088715 /nfs/dbraw/zinc/08/87/15/513088715.db2.gz CLWNAVFWNJFPTN-QGZVFWFLSA-N 1 0 351.406 2.868 40 5 FFBBRO C[NH+]1CCC(Oc2ccc(CNC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000216925758 523783175 /nfs/dbraw/zinc/78/31/75/523783175.db2.gz MGWIXBHIHLXFKK-UHFFFAOYSA-N 1 0 369.421 2.998 40 5 FFBBRO CCc1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1 ZINC000020154214 132894729 /nfs/dbraw/zinc/89/47/29/132894729.db2.gz QHUKHIVOZRGMSM-UHFFFAOYSA-N 1 0 354.410 2.819 40 5 FFBBRO CC[NH+](CC)CCNc1nc(Cl)nc(Nc2cccc([N+](=O)[O-])c2)n1 ZINC000199799146 509234580 /nfs/dbraw/zinc/23/45/80/509234580.db2.gz JDBSLOPBWRRAJL-UHFFFAOYSA-N 1 0 365.825 2.931 40 5 FFBBRO O=C(c1ccccc1[N+](=O)[O-])N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408603983 513088645 /nfs/dbraw/zinc/08/86/45/513088645.db2.gz CLWNAVFWNJFPTN-KRWDZBQOSA-N 1 0 351.406 2.868 40 5 FFBBRO CC(C)[C@@H](CO)Nc1nc(NCc2ccccc2[N+](=O)[O-])cc(C2CC2)[nH+]1 ZINC000329025354 528483663 /nfs/dbraw/zinc/48/36/63/528483663.db2.gz PGGTZQHMOMBDAQ-MRXNPFEDSA-N 1 0 371.441 2.725 40 5 FFBBRO Cc1cccn2c(CN3CC[NH2+]CC3)c(-c3cccc([N+](=O)[O-])c3)nc12 ZINC000002599623 219450731 /nfs/dbraw/zinc/45/07/31/219450731.db2.gz KJUPCHYMXNTFHW-UHFFFAOYSA-N 1 0 351.410 2.623 40 5 FFBBRO Cc1ccc(S(=O)(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000013668811 220081880 /nfs/dbraw/zinc/08/18/80/220081880.db2.gz WMQGTCYDEZUTAD-ZIAGYGMSSA-N 1 0 369.487 2.550 40 5 FFBBRO CC[N+](CC)(CCOC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2)Cc1ccccc1 ZINC000005352063 506437078 /nfs/dbraw/zinc/43/70/78/506437078.db2.gz YRPKGERMAJICNP-IVDHNXQLSA-N 1 0 372.485 2.784 40 5 FFBBRO CC(C)[C@@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)[nH+]1 ZINC000329014422 528483880 /nfs/dbraw/zinc/48/38/80/528483880.db2.gz MWMKLXGYRVPSCI-QGZVFWFLSA-N 1 0 371.441 2.725 40 5 FFBBRO COC(=O)[C@@H]1C[C@@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N[C@]15[C@@H]2C)[C@H]34 ZINC000004000055 219532927 /nfs/dbraw/zinc/53/29/27/219532927.db2.gz GADHYTDTGWDBMW-PVMSDZNRSA-N 1 0 353.486 2.930 40 5 FFBBRO COc1ccc([N+]2=C3CCCCN3[C@](O)(c3cccc([N+](=O)[O-])c3)C2)cc1 ZINC000002966350 506304098 /nfs/dbraw/zinc/30/40/98/506304098.db2.gz KLRVCISCALCTEO-HXUWFJFHSA-N 1 0 368.413 2.864 40 5 FFBBRO O=C(/C=C/c1ccccc1)Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1 ZINC000020154360 507215365 /nfs/dbraw/zinc/21/53/65/507215365.db2.gz XDWZKBNZXBMVFX-RMKNXTFCSA-N 1 0 352.394 2.656 40 5 FFBBRO C[NH+](C)CCNc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1 ZINC000329045017 511973593 /nfs/dbraw/zinc/97/35/93/511973593.db2.gz TTZKVDBUHQAVKB-UHFFFAOYSA-N 1 0 370.335 2.543 40 5 FFBBRO C[C@@H](CC(C(=O)NCCO)(c1ccccc1)c1ccccc1)[N+](C)(C)C ZINC000001648487 219414040 /nfs/dbraw/zinc/41/40/40/219414040.db2.gz GGDCMIQVPKVQCO-SFHVURJKSA-O 1 0 355.502 2.566 40 5 FFBBRO COC(=O)[C@@H]1C[C@@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N[C@]15[C@H]2C)[C@H]34 ZINC000004311118 219563476 /nfs/dbraw/zinc/56/34/76/219563476.db2.gz GADHYTDTGWDBMW-QAXRERILSA-N 1 0 353.486 2.930 40 5 FFBBRO Cc1ccc(S(=O)(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-] ZINC000013668813 220081714 /nfs/dbraw/zinc/08/17/14/220081714.db2.gz WMQGTCYDEZUTAD-OKILXGFUSA-N 1 0 369.487 2.550 40 5 FFBBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000225237599 132284467 /nfs/dbraw/zinc/28/44/67/132284467.db2.gz DGNKZMZISMHSON-UHFFFAOYSA-N 1 0 360.805 2.812 40 5 FFBBRO Cc1cccn2c(CN3CC[NH2+]CC3)c(-c3ccc([N+](=O)[O-])cc3)nc12 ZINC000002599622 204044969 /nfs/dbraw/zinc/04/49/69/204044969.db2.gz WEYCDMGBSDWZLM-UHFFFAOYSA-N 1 0 351.410 2.623 40 5 FFBBRO C[NH+]1CCC(CCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000216929123 523756988 /nfs/dbraw/zinc/75/69/88/523756988.db2.gz OZQAOSCDWLDTLZ-UHFFFAOYSA-N 1 0 351.472 2.676 40 5 FFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000013674062 506948905 /nfs/dbraw/zinc/94/89/05/506948905.db2.gz DFSWHKWKCRSBAP-OAHLLOKOSA-N 1 0 369.487 2.836 40 5 FFBBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000225237723 509367843 /nfs/dbraw/zinc/36/78/43/509367843.db2.gz BNWGCLLWRJSNGJ-QPJJXVBHSA-N 1 0 366.425 2.667 40 5 FFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000216359106 523171442 /nfs/dbraw/zinc/17/14/42/523171442.db2.gz SZIBAEGOUYLXCB-MRXNPFEDSA-N 1 0 369.487 2.669 40 5 FFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000010544222 263366250 /nfs/dbraw/zinc/36/62/50/263366250.db2.gz GFCKGNOZCOWVPA-CQSZACIVSA-N 1 0 355.460 2.528 40 5 FFBBRO CC[NH+](CC)CCn1c2cc3c(cc2c(=O)c2cccnc21)OCCO3 ZINC000003593486 204108496 /nfs/dbraw/zinc/10/84/96/204108496.db2.gz LRBOGLNXTYMTPW-UHFFFAOYSA-N 1 0 353.422 2.663 40 5 FFBBRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000006517652 506486638 /nfs/dbraw/zinc/48/66/38/506486638.db2.gz PLPNQPBCBXEIRW-UHFFFAOYSA-N 1 0 354.410 2.989 40 5 FFBBRO C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(N)cc3[N+](=O)[O-])cc2)cc1 ZINC000001755302 204017864 /nfs/dbraw/zinc/01/78/64/204017864.db2.gz OOKADLKRLAQWJS-UHFFFAOYSA-O 1 0 364.385 2.997 40 5 FFBBRO CC[NH+](CC)CCNc1ccc(CO)c2oc3ccc(O)cc3c(=O)c12 ZINC000005486820 204210943 /nfs/dbraw/zinc/21/09/43/204210943.db2.gz OSFGIIHGSJLJLF-UHFFFAOYSA-N 1 0 356.422 2.898 40 5 FFBBRO C[NH+](C)CCCn1ccc2nc3ccn(-c4ccccc4)c(=O)c3cc2c1=O ZINC000038829023 205042678 /nfs/dbraw/zinc/04/26/78/205042678.db2.gz DWJBYMHPEHGDCW-UHFFFAOYSA-N 1 0 374.444 2.652 40 5 FFBBRO CCCCO[C@@H]1O[C@H]2CC[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1[N+](C)(C)C ZINC000086053368 508320278 /nfs/dbraw/zinc/32/02/78/508320278.db2.gz XSABTWAXKCYQPZ-POHNSKBLSA-N 1 0 364.506 2.884 40 5 FFBBRO Cc1c(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)cccc1[N+](=O)[O-] ZINC000006265996 506474208 /nfs/dbraw/zinc/47/42/08/506474208.db2.gz QNXQNMAURBXEIK-UHFFFAOYSA-N 1 0 354.410 2.907 40 5 FFBBRO Cc1ccc(C)c(N2CCN(C(=[NH2+])Nc3ccc([N+](=O)[O-])cn3)CC2)c1 ZINC000225237291 132284356 /nfs/dbraw/zinc/28/43/56/132284356.db2.gz DQYMFHNGEQILAD-UHFFFAOYSA-N 1 0 354.414 2.776 40 5 FFBBRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000013648061 506948830 /nfs/dbraw/zinc/94/88/30/506948830.db2.gz LRUOPTHSUAGSDL-OKILXGFUSA-N 1 0 369.487 2.550 40 5 FFBBRO Cc1c(Nc2cc(C3CC3)nc(NCCC[NH+](C)C)n2)cccc1[N+](=O)[O-] ZINC000329042006 511972314 /nfs/dbraw/zinc/97/23/14/511972314.db2.gz SMIYFGXJLLJHHS-UHFFFAOYSA-N 1 0 370.457 2.522 40 5 FFBBRO CCOc1ccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)cc1 ZINC000020154280 507214189 /nfs/dbraw/zinc/21/41/89/507214189.db2.gz RHGHWVHEQNSXNJ-UHFFFAOYSA-N 1 0 370.409 2.655 40 5 FFBBRO CC(C)(C)OC(=O)NCCCC[C@@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000098044064 209201654 /nfs/dbraw/zinc/20/16/54/209201654.db2.gz YJTUIVMGRIFXTD-CQSZACIVSA-N 1 0 366.418 2.556 40 5 FFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013631937 220080789 /nfs/dbraw/zinc/08/07/89/220080789.db2.gz KYLLWXKEKQQNHM-OAHLLOKOSA-N 1 0 369.487 2.836 40 5 FFBBRO O=c1cc([NH2+]Nc2cc(Cl)ccc2[N+](=O)[O-])[nH]c(=O)n1-c1ccccc1 ZINC000016493780 507094473 /nfs/dbraw/zinc/09/44/73/507094473.db2.gz WHQXBNHWMFYWKS-UHFFFAOYSA-N 1 0 373.756 2.526 40 5 FFBBRO C[NH+]1CCN(c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000023134177 507333207 /nfs/dbraw/zinc/33/32/07/507333207.db2.gz GAPSQWVRCSAQMA-NYYWCZLTSA-N 1 0 366.421 2.999 40 5 FFBBRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000013631939 220080812 /nfs/dbraw/zinc/08/08/12/220080812.db2.gz KYLLWXKEKQQNHM-HNNXBMFYSA-N 1 0 369.487 2.836 40 5 FFBBRO C[C@H](CC(C(=O)NCCO)(c1ccccc1)c1ccccc1)[N+](C)(C)C ZINC000006491601 207142067 /nfs/dbraw/zinc/14/20/67/207142067.db2.gz GGDCMIQVPKVQCO-GOSISDBHSA-O 1 0 355.502 2.566 40 5 FFBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000020154236 507215216 /nfs/dbraw/zinc/21/52/16/507215216.db2.gz JVUWOMDNQAFXFB-UHFFFAOYSA-N 1 0 360.801 2.910 40 5 FFBBRO C[NH+]1CCN(c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000075285848 536423609 /nfs/dbraw/zinc/42/36/09/536423609.db2.gz KCSOBZWLJXQGCK-UHFFFAOYSA-N 1 0 354.410 2.528 40 5 FFBBRO [NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000225239292 132284497 /nfs/dbraw/zinc/28/44/97/132284497.db2.gz JOXGWFGOVCIXKH-UHFFFAOYSA-N 1 0 360.805 2.812 40 5 FFBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1 ZINC000020154228 507214914 /nfs/dbraw/zinc/21/49/14/507214914.db2.gz XWJKERGCJHXWNR-UHFFFAOYSA-N 1 0 360.801 2.910 40 5 FFBBRO [NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(C/C=C/c2ccccc2)CC1 ZINC000225244584 509367630 /nfs/dbraw/zinc/36/76/30/509367630.db2.gz HGUFMNUBERIXGN-VMPITWQZSA-N 1 0 366.425 2.667 40 5 FFBBRO CC[C@H]1CCCC[N@@H+]1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000010544209 506746762 /nfs/dbraw/zinc/74/67/62/506746762.db2.gz UPJIDWDBLUTLOC-AWEZNQCLSA-N 1 0 355.460 2.528 40 5 FFBBRO CCOc1cccc(C(=O)Nc2ccc(N3CC[NH2+]CC3)c([N+](=O)[O-])c2)c1 ZINC000020154284 507214848 /nfs/dbraw/zinc/21/48/48/507214848.db2.gz NUVFGZBONQHAJT-UHFFFAOYSA-N 1 0 370.409 2.655 40 5 FFBBRO O=C(c1cccc([N+](=O)[O-])c1)N1CC[C@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408604042 513089026 /nfs/dbraw/zinc/08/90/26/513089026.db2.gz CXZZIUYKFAIJQC-IBGZPJMESA-N 1 0 351.406 2.868 40 5 FFBBRO O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408604857 513088981 /nfs/dbraw/zinc/08/89/81/513088981.db2.gz FNCQDWHAIDMFCB-LJQANCHMSA-N 1 0 351.406 2.868 40 5 FFBBRO C[N+](C)(CCOC(=O)Cc1ccccc1)CCOC(=O)Cc1ccccc1 ZINC000005535246 506447927 /nfs/dbraw/zinc/44/79/27/506447927.db2.gz RTNJATMPYVKWLT-UHFFFAOYSA-N 1 0 370.469 2.635 40 5 FFBBRO C[NH+](C)CCCNc1nc(Nc2ccc([N+](=O)[O-])cc2)cc(C2CC2)n1 ZINC000328960405 210127151 /nfs/dbraw/zinc/12/71/51/210127151.db2.gz AXFCJIWSKFYJMH-UHFFFAOYSA-N 1 0 356.430 2.791 40 5 FFBBRO O=C(Nc1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)c1ccccc1Cl ZINC000020154223 507215406 /nfs/dbraw/zinc/21/54/06/507215406.db2.gz XAEONPHLMXGADE-UHFFFAOYSA-N 1 0 360.801 2.910 40 5 FFBBRO CCCCO[C@H]1O[C@H]2CC[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1[N+](C)(C)C ZINC000086053369 508320261 /nfs/dbraw/zinc/32/02/61/508320261.db2.gz XSABTWAXKCYQPZ-XAYQJVIWSA-N 1 0 364.506 2.884 40 5 FFBBRO C[N+]1(C[C@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CCCCC1 ZINC000226072495 509394784 /nfs/dbraw/zinc/39/47/84/509394784.db2.gz WRFSHOPSWMYUPC-KGMASTOKSA-N 1 0 352.539 2.980 40 5 FFBBRO C[NH+](C)CCCNc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-] ZINC000100013979 222231948 /nfs/dbraw/zinc/23/19/48/222231948.db2.gz WWPXXDQIDBHFON-UHFFFAOYSA-N 1 0 353.198 2.691 40 5 FFBBRO COc1cc(OC)c(OC)cc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000007274834 263349468 /nfs/dbraw/zinc/34/94/68/263349468.db2.gz TVCBHOQKTUWDCZ-UHFFFAOYSA-N 1 0 361.398 2.822 40 5 FFBBRO CC(C)[C@@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)[nH+]1 ZINC000328972208 528483783 /nfs/dbraw/zinc/48/37/83/528483783.db2.gz DVODHIPYOSHRDZ-QGZVFWFLSA-N 1 0 371.441 2.725 40 5 FFBBRO O=C(Nc1nnc(CC[NH+]2CCCCC2)s1)c1cccc([N+](=O)[O-])c1 ZINC000095116128 728480272 /nfs/dbraw/zinc/48/02/72/728480272.db2.gz CQFJJZLJMDJTCH-UHFFFAOYSA-N 1 0 361.427 2.727 40 5 FFBBRO COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c(OC)c1OC ZINC000007275324 263349650 /nfs/dbraw/zinc/34/96/50/263349650.db2.gz SYSTZYCCBKLVFQ-UHFFFAOYSA-N 1 0 361.398 2.822 40 5 FFBBRO Cc1ccn2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)c2CN1CC[NH2+]CC1 ZINC000002510936 506282334 /nfs/dbraw/zinc/28/23/34/506282334.db2.gz XYECQJQLXVFFEE-UHFFFAOYSA-N 1 0 351.410 2.623 40 5 FFBBRO CCCCO[C@@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1[N+](C)(C)C ZINC000086053370 508320457 /nfs/dbraw/zinc/32/04/57/508320457.db2.gz XSABTWAXKCYQPZ-HQZYFCCVSA-N 1 0 364.506 2.884 40 5 FFBBRO CC(C)[C@H](CO)Nc1nc(NCc2cccc([N+](=O)[O-])c2)cc(C2CC2)[nH+]1 ZINC000329014421 529025096 /nfs/dbraw/zinc/02/50/96/529025096.db2.gz MWMKLXGYRVPSCI-KRWDZBQOSA-N 1 0 371.441 2.725 40 5 FFBBRO Cc1ccc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)cc1[N+](=O)[O-] ZINC000020456394 263380739 /nfs/dbraw/zinc/38/07/39/263380739.db2.gz FWZSKPDLJMOQQC-UHFFFAOYSA-N 1 0 372.406 2.567 40 5 FFBBRO CC(C)[C@H](CO)Nc1nc(NCc2ccc([N+](=O)[O-])cc2)cc(C2CC2)[nH+]1 ZINC000328972207 529025584 /nfs/dbraw/zinc/02/55/84/529025584.db2.gz DVODHIPYOSHRDZ-KRWDZBQOSA-N 1 0 371.441 2.725 40 5 FFBBRO COc1cc2c3c4c1O[C@@]1(OC)C[C@@]4(CC[C@H]1O)CC[C@@H]3[N+](C)(C)CC2 ZINC000001280245 506258875 /nfs/dbraw/zinc/25/88/75/506258875.db2.gz KJXIOZWUBJODKB-LJQHDNKASA-N 1 0 360.474 2.680 40 5 FFBBRO O=C(c1cccc([N+](=O)[O-])c1)N1CC[C@@H]([N@@H+]2CCc3ccccc3C2)C1 ZINC000408604043 513089183 /nfs/dbraw/zinc/08/91/83/513089183.db2.gz CXZZIUYKFAIJQC-LJQANCHMSA-N 1 0 351.406 2.868 40 5 FFBBRO COc1ccc2c(=O)oc3c(OC)cc(CC[NH+](C)C)c4c(=O)oc1c2c34 ZINC000001702514 506268120 /nfs/dbraw/zinc/26/81/20/506268120.db2.gz MTAWKURMWOXCEO-UHFFFAOYSA-N 1 0 369.373 2.612 40 5 biogenic,in-vivo FFBBRO COC(=O)[C@H]1C[C@@]23CCC[N+]4(C)CC[C@@]5(c6ccccc6N[C@]15[C@@H]2C)[C@H]34 ZINC000002091168 506272799 /nfs/dbraw/zinc/27/27/99/506272799.db2.gz GADHYTDTGWDBMW-BGRYIRCKSA-N 1 0 353.486 2.930 40 5 FFBBRO CC[NH+]1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000003033852 132384627 /nfs/dbraw/zinc/38/46/27/132384627.db2.gz FZFKRPHXIBXBLP-UHFFFAOYSA-N 1 0 354.410 2.989 40 5 FFBBRO Cc1ccc(C)c(N2CCN(C(=[NH2+])Nc3ncccc3[N+](=O)[O-])CC2)c1 ZINC000225244166 132284273 /nfs/dbraw/zinc/28/42/73/132284273.db2.gz OTGWSKQYWYGBBV-UHFFFAOYSA-N 1 0 354.414 2.776 40 5 FFBBRO O=c1c2ccccc2nc(C[n+]2ccccc2)n1-c1ccc([N+](=O)[O-])cc1 ZINC000003131510 506310524 /nfs/dbraw/zinc/31/05/24/506310524.db2.gz AOPDPLFOBRYBOJ-UHFFFAOYSA-N 1 0 359.365 2.630 40 5 FFBBRO