smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](c1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291382 1066255436 /nfs/dbraw/zinc/25/54/36/1066255436.db2.gz DUZGZXCQYMHOHZ-INIZCTEOSA-N 1 2 511.674 1.526 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)Nc2nc(CC(=O)OC)cs2)n1CCN1CCOCC1)[NH+](C)C ZINC000514291384 1066255212 /nfs/dbraw/zinc/25/52/12/1066255212.db2.gz DUZGZXCQYMHOHZ-MRXNPFEDSA-N 1 2 511.674 1.526 20 0 KDADLO CSCC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000514291475 1066255175 /nfs/dbraw/zinc/25/51/75/1066255175.db2.gz FBEJYFKGKMIMHO-JOCHJYFZSA-N 1 2 547.703 1.303 20 0 KDADLO CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000514291479 1066255353 /nfs/dbraw/zinc/25/53/53/1066255353.db2.gz FBEJYFKGKMIMHO-QFIPXVFZSA-N 1 2 547.703 1.303 20 0 KDADLO CC[C@@H](c1nnc(SCC(=O)NCC(=O)Nc2cc(C)ccc2OC)n1CCN1CCOCC1)[NH+](C)C ZINC000514291879 1066254665 /nfs/dbraw/zinc/25/46/65/1066254665.db2.gz HWJRMIVNFMUTBU-FQEVSTJZSA-N 1 2 533.699 1.787 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)NCC(=O)Nc2cc(C)ccc2OC)n1CCN1CCOCC1)[NH+](C)C ZINC000514291882 1066254515 /nfs/dbraw/zinc/25/45/15/1066254515.db2.gz HWJRMIVNFMUTBU-HXUWFJFHSA-N 1 2 533.699 1.787 20 0 KDADLO C[NH+]1CCN(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2C2CCCC2)CC1 ZINC000514292979 1066224936 /nfs/dbraw/zinc/22/49/36/1066224936.db2.gz QKSYBIDRCOSCNV-UHFFFAOYSA-N 1 2 534.708 1.947 20 0 KDADLO CCOC(=O)Cc1csc(NC(=O)CSc2nnc([C@H](CC)[NH+](C)C)n2CCN2CCOCC2)n1 ZINC000514293858 1066226176 /nfs/dbraw/zinc/22/61/76/1066226176.db2.gz UKKSOLGRVYAPKX-KRWDZBQOSA-N 1 2 525.701 1.916 20 0 KDADLO CCOC(=O)Cc1csc(NC(=O)CSc2nnc([C@@H](CC)[NH+](C)C)n2CCN2CCOCC2)n1 ZINC000514293860 1066226237 /nfs/dbraw/zinc/22/62/37/1066226237.db2.gz UKKSOLGRVYAPKX-QGZVFWFLSA-N 1 2 525.701 1.916 20 0 KDADLO COCCN(C(=O)CCC(=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000514298603 1066246750 /nfs/dbraw/zinc/24/67/50/1066246750.db2.gz CAJBQAQNGHSQDT-UHFFFAOYSA-N 1 2 579.098 1.823 20 0 KDADLO CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N1CC[NH+](CCO)CC1 ZINC000514299503 1066249808 /nfs/dbraw/zinc/24/98/08/1066249808.db2.gz HDAATBDVLUBPPI-HNNXBMFYSA-N 1 2 503.996 1.895 20 0 KDADLO CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)C(=O)N1CC[NH+](CCO)CC1 ZINC000514299504 1066249771 /nfs/dbraw/zinc/24/97/71/1066249771.db2.gz HDAATBDVLUBPPI-OAHLLOKOSA-N 1 2 503.996 1.895 20 0 KDADLO O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000514299663 1066248493 /nfs/dbraw/zinc/24/84/93/1066248493.db2.gz MQUKGHRHIYZLIZ-UHFFFAOYSA-N 1 2 514.648 1.502 20 0 KDADLO CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)c1 ZINC000514300113 1066247971 /nfs/dbraw/zinc/24/79/71/1066247971.db2.gz KEHJJEISQABWKQ-UHFFFAOYSA-N 1 2 502.637 1.670 20 0 KDADLO O=C(C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1)N1CC[NH+](CCO)CC1 ZINC000514300244 1066247471 /nfs/dbraw/zinc/24/74/71/1066247471.db2.gz MOUODABFXKFMER-UHFFFAOYSA-N 1 2 539.290 1.749 20 0 KDADLO CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1 ZINC000514300487 1066259630 /nfs/dbraw/zinc/25/96/30/1066259630.db2.gz WLAASNWBZOBCOD-UHFFFAOYSA-N 1 2 502.637 1.670 20 0 KDADLO O=C(CC[NH+]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000514302057 1066260891 /nfs/dbraw/zinc/26/08/91/1066260891.db2.gz AMRGYQYCONIXIR-UHFFFAOYSA-N 1 2 512.592 1.730 20 0 KDADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000514302284 1066261013 /nfs/dbraw/zinc/26/10/13/1066261013.db2.gz OBRFDEZOJGCGTG-NRFANRHFSA-N 1 2 541.678 1.543 20 0 KDADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000514302286 1066260864 /nfs/dbraw/zinc/26/08/64/1066260864.db2.gz OBRFDEZOJGCGTG-OAQYLSRUSA-N 1 2 541.678 1.543 20 0 KDADLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1 ZINC000514302607 1066256591 /nfs/dbraw/zinc/25/65/91/1066256591.db2.gz HBNQFIBIVFXNSE-UHFFFAOYSA-N 1 2 575.738 1.772 20 0 KDADLO Cc1cc(N2CCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000514303043 1066255987 /nfs/dbraw/zinc/25/59/87/1066255987.db2.gz JSTDQQRVJVURRV-FQEVSTJZSA-N 1 2 558.126 1.992 20 0 KDADLO Cc1cc(N2CCN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000514303044 1066256013 /nfs/dbraw/zinc/25/60/13/1066256013.db2.gz JSTDQQRVJVURRV-HXUWFJFHSA-N 1 2 558.126 1.992 20 0 KDADLO COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CC[NH+](CCOc4ccc(Cl)cc4)CC3)CC2)cc1 ZINC000514303676 1066258022 /nfs/dbraw/zinc/25/80/22/1066258022.db2.gz XZCSSMLZIXACER-UHFFFAOYSA-N 1 2 537.082 1.878 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514376020 1066268265 /nfs/dbraw/zinc/26/82/65/1066268265.db2.gz ZLCQQKRUCSRTEN-JOCHJYFZSA-N 1 2 600.211 1.902 20 0 KDADLO CC[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514376021 1066268136 /nfs/dbraw/zinc/26/81/36/1066268136.db2.gz ZLCQQKRUCSRTEN-QFIPXVFZSA-N 1 2 600.211 1.902 20 0 KDADLO COC(=O)c1sc(S(=O)(=O)N[C@@H](CCSC)C(=O)NCCCn2cc[nH+]c2)c(C(=O)OC)c1C ZINC000514380608 1066265848 /nfs/dbraw/zinc/26/58/48/1066265848.db2.gz OBWGWFRCBXSMAS-AWEZNQCLSA-N 1 2 532.666 1.433 20 0 KDADLO COC(=O)c1sc(S(=O)(=O)N[C@H](CCSC)C(=O)NCCCn2cc[nH+]c2)c(C(=O)OC)c1C ZINC000514380609 1066266010 /nfs/dbraw/zinc/26/60/10/1066266010.db2.gz OBWGWFRCBXSMAS-CQSZACIVSA-N 1 2 532.666 1.433 20 0 KDADLO CC(C)(CNC(=O)CCCCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCOCC1 ZINC000514380744 1066265923 /nfs/dbraw/zinc/26/59/23/1066265923.db2.gz OSGUVHOIDPIGDO-UHFFFAOYSA-N 1 2 544.740 1.537 20 0 KDADLO Cc1cccc(C[NH+]2CCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCOCC3)CC2)c1 ZINC000514382056 1066315172 /nfs/dbraw/zinc/31/51/72/1066315172.db2.gz DRVQZNVSEYWBHM-UHFFFAOYSA-N 1 2 528.675 1.811 20 0 KDADLO Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CN2CC[NH+](CCOc3ccc(Cl)cc3)CC2)CC1 ZINC000514382088 1066314432 /nfs/dbraw/zinc/31/44/32/1066314432.db2.gz GASVSUFICMOZKY-UHFFFAOYSA-N 1 2 526.059 1.474 20 0 KDADLO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCOCC3)c2)CC1 ZINC000514383163 1066282155 /nfs/dbraw/zinc/28/21/55/1066282155.db2.gz HCELNOVOVDLHJD-UHFFFAOYSA-N 1 2 500.621 1.302 20 0 KDADLO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)cc2)CC1 ZINC000514383933 1066286452 /nfs/dbraw/zinc/28/64/52/1066286452.db2.gz HWODFYJEDPCCKM-UHFFFAOYSA-N 1 2 500.621 1.376 20 0 KDADLO CC[C@@H](c1nnc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1CCN1CCOCC1)[NH+](C)C ZINC000514384316 1066284707 /nfs/dbraw/zinc/28/47/07/1066284707.db2.gz NZABFENCDNWSGV-CTNGQTDRSA-N 1 2 570.807 1.993 20 0 KDADLO CC[C@@H](c1nnc(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1CCN1CCOCC1)[NH+](C)C ZINC000514384317 1066284606 /nfs/dbraw/zinc/28/46/06/1066284606.db2.gz NZABFENCDNWSGV-FPOVZHCZSA-N 1 2 570.807 1.993 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)n1CCN1CCOCC1)[NH+](C)C ZINC000514384318 1066284680 /nfs/dbraw/zinc/28/46/80/1066284680.db2.gz NZABFENCDNWSGV-PZJWPPBQSA-N 1 2 570.807 1.993 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1CCN1CCOCC1)[NH+](C)C ZINC000514384319 1066284517 /nfs/dbraw/zinc/28/45/17/1066284517.db2.gz NZABFENCDNWSGV-TZIWHRDSSA-N 1 2 570.807 1.993 20 0 KDADLO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)C[N@@H+](C)CCOc2ccc(OC)cc2)c1C(=O)OC ZINC000514384527 1066290000 /nfs/dbraw/zinc/29/00/00/1066290000.db2.gz VGJSAORAQLFHHG-UHFFFAOYSA-N 1 2 508.549 1.995 20 0 KDADLO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)C[N@H+](C)CCOc2ccc(OC)cc2)c1C(=O)OC ZINC000514384527 1066289987 /nfs/dbraw/zinc/28/99/87/1066289987.db2.gz VGJSAORAQLFHHG-UHFFFAOYSA-N 1 2 508.549 1.995 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514386342 1066291100 /nfs/dbraw/zinc/29/11/00/1066291100.db2.gz LFEGCJZOWMFZQT-JOCHJYFZSA-N 1 2 583.756 1.387 20 0 KDADLO CC[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514386343 1066291332 /nfs/dbraw/zinc/29/13/32/1066291332.db2.gz LFEGCJZOWMFZQT-QFIPXVFZSA-N 1 2 583.756 1.387 20 0 KDADLO CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386532 1066297110 /nfs/dbraw/zinc/29/71/10/1066297110.db2.gz RHPXNLHNPMMZFN-UHFFFAOYSA-N 1 2 503.650 1.944 20 0 KDADLO COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386784 1066296634 /nfs/dbraw/zinc/29/66/34/1066296634.db2.gz BXZQMJMKXZXMLJ-JOCHJYFZSA-N 1 2 503.621 1.377 20 0 KDADLO COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514386785 1066296546 /nfs/dbraw/zinc/29/65/46/1066296546.db2.gz BXZQMJMKXZXMLJ-QFIPXVFZSA-N 1 2 503.621 1.377 20 0 KDADLO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c1OC ZINC000514386916 1066296053 /nfs/dbraw/zinc/29/60/53/1066296053.db2.gz IGXNQIHURDRWLE-UHFFFAOYSA-N 1 2 519.620 1.487 20 0 KDADLO COCCCN(C(=O)C[NH+]1CCN(c2cccc(O)c2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000514387015 1066296031 /nfs/dbraw/zinc/29/60/31/1066296031.db2.gz CLXQTCBDZHJYNN-UHFFFAOYSA-N 1 2 522.606 1.477 20 0 KDADLO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCc1ccccc1C[NH+]1CCOCC1 ZINC000514387326 1066293588 /nfs/dbraw/zinc/29/35/88/1066293588.db2.gz HCEYMFONQGNKLQ-UHFFFAOYSA-N 1 2 528.631 1.918 20 0 KDADLO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C[C@H]1COc2ccccc2O1 ZINC000514387529 1066301992 /nfs/dbraw/zinc/30/19/92/1066301992.db2.gz OKNUJAKCYDUFPB-IBGZPJMESA-N 1 2 517.604 1.453 20 0 KDADLO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C[C@H]1COc2ccccc2O1 ZINC000514387529 1066301982 /nfs/dbraw/zinc/30/19/82/1066301982.db2.gz OKNUJAKCYDUFPB-IBGZPJMESA-N 1 2 517.604 1.453 20 0 KDADLO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C[C@@H]1COc2ccccc2O1 ZINC000514387531 1066301704 /nfs/dbraw/zinc/30/17/04/1066301704.db2.gz OKNUJAKCYDUFPB-LJQANCHMSA-N 1 2 517.604 1.453 20 0 KDADLO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)C[C@@H]1COc2ccccc2O1 ZINC000514387531 1066301685 /nfs/dbraw/zinc/30/16/85/1066301685.db2.gz OKNUJAKCYDUFPB-LJQANCHMSA-N 1 2 517.604 1.453 20 0 KDADLO COc1ccc(CN2CC[NH+]([C@@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c(OC)c1OC ZINC000514387811 1066300952 /nfs/dbraw/zinc/30/09/52/1066300952.db2.gz RIDJTNGAPQEWOM-IBGZPJMESA-N 1 2 500.596 1.796 20 0 KDADLO COc1ccc(CN2CC[NH+]([C@H](C)C(=O)N3CCN(C(=O)c4ccco4)CC3)CC2)c(OC)c1OC ZINC000514387812 1066300850 /nfs/dbraw/zinc/30/08/50/1066300850.db2.gz RIDJTNGAPQEWOM-LJQANCHMSA-N 1 2 500.596 1.796 20 0 KDADLO O=C(CN1CC[NH+](Cc2ccsc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000514388060 1066298928 /nfs/dbraw/zinc/29/89/28/1066298928.db2.gz OGXOIUJRAPLIII-UHFFFAOYSA-N 1 2 520.677 1.560 20 0 KDADLO Cc1ccc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000514388201 1066298255 /nfs/dbraw/zinc/29/82/55/1066298255.db2.gz WSSQNAKMTVZHGM-UHFFFAOYSA-N 1 2 530.647 1.543 20 0 KDADLO COc1ccc(CN2CCN(CC(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)c(OC)c1OC ZINC000514388417 1066304182 /nfs/dbraw/zinc/30/41/82/1066304182.db2.gz YDHHTGWSDCNGGZ-UHFFFAOYSA-N 1 2 512.651 1.979 20 0 KDADLO COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C[NH+]3CCN(c4cccc(O)c4)CC3)CC2)c1 ZINC000514388507 1066304221 /nfs/dbraw/zinc/30/42/21/1066304221.db2.gz VONMATWXFXCHJI-UHFFFAOYSA-N 1 2 504.609 1.065 20 0 KDADLO COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CC[NH+](Cc4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c12 ZINC000514388524 1066304452 /nfs/dbraw/zinc/30/44/52/1066304452.db2.gz ZVKBDZHNUGVJGZ-UHFFFAOYSA-N 1 2 528.587 1.576 20 0 KDADLO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)C[N@@H+](C)Cc2ccccc2N2CCOCC2)c1C(=O)OC ZINC000514388705 1066305260 /nfs/dbraw/zinc/30/52/60/1066305260.db2.gz WZKCZQQVTWUYRO-UHFFFAOYSA-N 1 2 533.603 1.944 20 0 KDADLO COC(=O)Cc1c(C(=O)OC)sc(NC(=O)C[N@H+](C)Cc2ccccc2N2CCOCC2)c1C(=O)OC ZINC000514388705 1066305240 /nfs/dbraw/zinc/30/52/40/1066305240.db2.gz WZKCZQQVTWUYRO-UHFFFAOYSA-N 1 2 533.603 1.944 20 0 KDADLO COCCn1cnc2c1c(=O)n(CC(=O)N1CC[NH+](Cc3ccsc3)CC1)c(=O)n2Cc1ccccc1 ZINC000514389998 1066307581 /nfs/dbraw/zinc/30/75/81/1066307581.db2.gz UVVUYTKYXBHLDC-UHFFFAOYSA-N 1 2 522.631 1.460 20 0 KDADLO CCOC(=O)c1c(CC(=O)OC)c(C(=O)OC)sc1NC(=O)CN1CC[NH+](Cc2ccco2)CC1 ZINC000514390508 1066311046 /nfs/dbraw/zinc/31/10/46/1066311046.db2.gz MCSCJVHTYHWRDV-UHFFFAOYSA-N 1 2 507.565 1.776 20 0 KDADLO CCOc1ccc(C[NH+]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)CC2)cc1 ZINC000514390685 1066309882 /nfs/dbraw/zinc/30/98/82/1066309882.db2.gz AIUCKNZYFUFCLN-UHFFFAOYSA-N 1 2 514.648 1.896 20 0 KDADLO Cc1cccc(NC(=O)CN2CC[NH+](CCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C ZINC000514390697 1066309715 /nfs/dbraw/zinc/30/97/15/1066309715.db2.gz ALUPTDQNPSPGGS-UHFFFAOYSA-N 1 2 516.664 1.959 20 0 KDADLO CCOc1ccc(C[NH+]2CCN(CC(=O)N(CCOC)c3c(N)n(CC(C)C)c(=O)[nH]c3=O)CC2)cc1 ZINC000514390704 1066309676 /nfs/dbraw/zinc/30/96/76/1066309676.db2.gz AMUVCPNBSAEHLH-UHFFFAOYSA-N 1 2 516.643 1.383 20 0 KDADLO O=C(C(=O)N1CC[NH+](C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000514390979 1066308254 /nfs/dbraw/zinc/30/82/54/1066308254.db2.gz XHWSRTRFIXWNFL-HSZRJFAPSA-N 1 2 503.546 1.435 20 0 KDADLO O=C(C(=O)N1CC[NH+](C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)N1CCOCC1 ZINC000514390982 1066308413 /nfs/dbraw/zinc/30/84/13/1066308413.db2.gz XHWSRTRFIXWNFL-QHCPKHFHSA-N 1 2 503.546 1.435 20 0 KDADLO COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCN(CC[NH+](C)C)CC3)ccc2OC)cc(OC)c1 ZINC000514391143 1066311502 /nfs/dbraw/zinc/31/15/02/1066311502.db2.gz HPKGIWAJBVITLX-UHFFFAOYSA-N 1 2 506.625 1.833 20 0 KDADLO O=C(CN1CC[NH+](CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1)Nc1ccc(F)cc1 ZINC000514391441 1066313122 /nfs/dbraw/zinc/31/31/22/1066313122.db2.gz JTFWXHKXLRJSLC-UHFFFAOYSA-N 1 2 506.600 1.482 20 0 KDADLO Cc1ccc(NC(=O)C[NH+]2CCC(NC(=O)c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000514391524 1066312400 /nfs/dbraw/zinc/31/24/00/1066312400.db2.gz KKNIIKFSEQKKAO-UHFFFAOYSA-N 1 2 500.621 1.849 20 0 KDADLO CCCCn1c(CN2CC[NH+]([C@@H](C)C(=O)NC3CC3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000514391710 1066328747 /nfs/dbraw/zinc/32/87/47/1066328747.db2.gz NHNKRJDCVIOTOZ-IBGZPJMESA-N 1 2 507.639 1.932 20 0 KDADLO CCCCn1c(CN2CC[NH+]([C@H](C)C(=O)NC3CC3)CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000514391711 1066329039 /nfs/dbraw/zinc/32/90/39/1066329039.db2.gz NHNKRJDCVIOTOZ-LJQANCHMSA-N 1 2 507.639 1.932 20 0 KDADLO Cc1cccc(C)c1NC(=O)CN1CC[NH+](CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000514391718 1066328944 /nfs/dbraw/zinc/32/89/44/1066328944.db2.gz PMRGHVGYPXEABK-UHFFFAOYSA-N 1 2 516.664 1.959 20 0 KDADLO Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000514392528 1066331964 /nfs/dbraw/zinc/33/19/64/1066331964.db2.gz XGLDFLMHGBXWIX-UHFFFAOYSA-N 1 2 508.666 1.006 20 0 KDADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000514392819 1066330912 /nfs/dbraw/zinc/33/09/12/1066330912.db2.gz DDFZQODTAVKZTO-UHFFFAOYSA-N 1 2 513.502 1.279 20 0 KDADLO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1 ZINC000514393115 1066329822 /nfs/dbraw/zinc/32/98/22/1066329822.db2.gz OAKTVHVTBULJHW-UHFFFAOYSA-N 1 2 501.609 1.485 20 0 KDADLO NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000514393133 1066329884 /nfs/dbraw/zinc/32/98/84/1066329884.db2.gz OSTDQWYAZPOQNZ-UHFFFAOYSA-N 1 2 502.593 1.420 20 0 KDADLO COc1cc(C)c(C[NH+]2CCN(C(=O)CN3CCN(CC(=O)NCc4ccccc4)CC3)CC2)cc1OC ZINC000514393154 1066329735 /nfs/dbraw/zinc/32/97/35/1066329735.db2.gz PMMACGHJGUQPEY-UHFFFAOYSA-N 1 2 523.678 1.590 20 0 KDADLO CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NC3CC[NH+](CC(=O)Nc4ccccc4)CC3)cc2)CC1 ZINC000514393922 1066334125 /nfs/dbraw/zinc/33/41/25/1066334125.db2.gz BHADEWFUFPOULM-UHFFFAOYSA-N 1 2 527.647 1.372 20 0 KDADLO O=C(C[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)NC[C@H]3CCCO3)c2)CC1)Nc1ccccc1 ZINC000514393954 1066333895 /nfs/dbraw/zinc/33/38/95/1066333895.db2.gz CRMRQONYUGRENL-JOCHJYFZSA-N 1 2 500.621 1.977 20 0 KDADLO O=C(C[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)NC[C@@H]3CCCO3)c2)CC1)Nc1ccccc1 ZINC000514393955 1066334105 /nfs/dbraw/zinc/33/41/05/1066334105.db2.gz CRMRQONYUGRENL-QFIPXVFZSA-N 1 2 500.621 1.977 20 0 KDADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1 ZINC000514394037 1066333083 /nfs/dbraw/zinc/33/30/83/1066333083.db2.gz GMGVDNPLFFJFRY-UHFFFAOYSA-N 1 2 512.368 1.851 20 0 KDADLO CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)CC2)cc1 ZINC000514394405 1066338749 /nfs/dbraw/zinc/33/87/49/1066338749.db2.gz MIQVIWUPXORXCN-UHFFFAOYSA-N 1 2 513.624 1.512 20 0 KDADLO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)c1 ZINC000514394408 1066338631 /nfs/dbraw/zinc/33/86/31/1066338631.db2.gz MJIOVYPUFPOQBV-UHFFFAOYSA-N 1 2 529.663 1.606 20 0 KDADLO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c1OC ZINC000514394430 1066338682 /nfs/dbraw/zinc/33/86/82/1066338682.db2.gz NCLANKWFDBTUNN-FQEVSTJZSA-N 1 2 519.620 1.356 20 0 KDADLO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)c1OC ZINC000514394430 1066338660 /nfs/dbraw/zinc/33/86/60/1066338660.db2.gz NCLANKWFDBTUNN-FQEVSTJZSA-N 1 2 519.620 1.356 20 0 KDADLO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c1OC ZINC000514394431 1066338543 /nfs/dbraw/zinc/33/85/43/1066338543.db2.gz NCLANKWFDBTUNN-HXUWFJFHSA-N 1 2 519.620 1.356 20 0 KDADLO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c1OC ZINC000514394431 1066338524 /nfs/dbraw/zinc/33/85/24/1066338524.db2.gz NCLANKWFDBTUNN-HXUWFJFHSA-N 1 2 519.620 1.356 20 0 KDADLO Cn1c(CCC(=O)N2CC[NH+](Cc3ccsc3)CC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000514394580 1066337919 /nfs/dbraw/zinc/33/79/19/1066337919.db2.gz OOBLYCREAHPKSH-UHFFFAOYSA-N 1 2 517.677 1.933 20 0 KDADLO CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000514395816 1066339240 /nfs/dbraw/zinc/33/92/40/1066339240.db2.gz URZGFUBIDDLODE-NRFANRHFSA-N 1 2 511.608 1.458 20 0 KDADLO CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1 ZINC000514395817 1066339068 /nfs/dbraw/zinc/33/90/68/1066339068.db2.gz URZGFUBIDDLODE-OAQYLSRUSA-N 1 2 511.608 1.458 20 0 KDADLO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)NCc3ccccc3C[NH+]3CCOCC3)CC2)cc1 ZINC000514400936 1066319580 /nfs/dbraw/zinc/31/95/80/1066319580.db2.gz FQUDXQNGJCWMLM-UHFFFAOYSA-N 1 2 544.674 1.318 20 0 KDADLO CCCCN(C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000514401019 1066319119 /nfs/dbraw/zinc/31/91/19/1066319119.db2.gz JDAMMNLMZBRKIX-UHFFFAOYSA-N 1 2 514.627 1.663 20 0 KDADLO COc1ccc(CCNC(=O)CN2CCC[N@@H+](CC(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000514401361 1066316975 /nfs/dbraw/zinc/31/69/75/1066316975.db2.gz VJDKUQLZCDWTOX-UHFFFAOYSA-N 1 2 542.677 1.746 20 0 KDADLO COc1ccc(CCNC(=O)CN2CCC[N@H+](CC(=O)NCCc3ccc(OC)c(OC)c3)CC2)cc1OC ZINC000514401361 1066316958 /nfs/dbraw/zinc/31/69/58/1066316958.db2.gz VJDKUQLZCDWTOX-UHFFFAOYSA-N 1 2 542.677 1.746 20 0 KDADLO CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)CC2)c1 ZINC000514402031 1066321160 /nfs/dbraw/zinc/32/11/60/1066321160.db2.gz JZZLMPIUOMKCSO-UHFFFAOYSA-N 1 2 511.608 1.315 20 0 KDADLO CCCn1c(N)c(N(CCOC)C(=O)CCC(=O)N2CC[NH+](Cc3ccc(OCC)cc3)CC2)c(=O)[nH]c1=O ZINC000514402386 1066320009 /nfs/dbraw/zinc/32/00/09/1066320009.db2.gz HWBNJARBDJSTQG-UHFFFAOYSA-N 1 2 544.653 1.444 20 0 KDADLO COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(C(=O)OC)c1C ZINC000514402712 1066325061 /nfs/dbraw/zinc/32/50/61/1066325061.db2.gz LDRRARPXKJZKOW-UHFFFAOYSA-N 1 2 550.659 1.774 20 0 KDADLO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)c2)CC1 ZINC000514402889 1066324010 /nfs/dbraw/zinc/32/40/10/1066324010.db2.gz GVWNDKHFODYAKR-UHFFFAOYSA-N 1 2 560.684 1.832 20 0 KDADLO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)c1 ZINC000514403050 1066323373 /nfs/dbraw/zinc/32/33/73/1066323373.db2.gz PVDZDJXRURAPRC-UHFFFAOYSA-N 1 2 503.625 1.098 20 0 KDADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000514404154 1066326658 /nfs/dbraw/zinc/32/66/58/1066326658.db2.gz AHEMBQSXXZSGRI-FQEVSTJZSA-N 1 2 504.682 1.287 20 0 KDADLO O=C(CSc1nnc(C[NH+]2CCCC2)n1-c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000514404155 1066326905 /nfs/dbraw/zinc/32/69/05/1066326905.db2.gz AHEMBQSXXZSGRI-HXUWFJFHSA-N 1 2 504.682 1.287 20 0 KDADLO CC[C@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514404376 1066326476 /nfs/dbraw/zinc/32/64/76/1066326476.db2.gz FIUMMWDWYAJRSO-JOCHJYFZSA-N 1 2 565.766 1.248 20 0 KDADLO CC[C@@H](c1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)n1CCN1CCOCC1)[NH+](C)C ZINC000514404377 1066326186 /nfs/dbraw/zinc/32/61/86/1066326186.db2.gz FIUMMWDWYAJRSO-QFIPXVFZSA-N 1 2 565.766 1.248 20 0 KDADLO COCCn1cnc2c1c(=O)n(CC(=O)NC1CC[NH+](CC(=O)Nc3ccccc3)CC1)c(=O)n2Cc1ccccc1 ZINC000514404818 1066340825 /nfs/dbraw/zinc/34/08/25/1066340825.db2.gz NWUUNGIUTDVBEF-UHFFFAOYSA-N 1 2 573.654 1.274 20 0 KDADLO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000514405454 1066342264 /nfs/dbraw/zinc/34/22/64/1066342264.db2.gz WXDOWOHCADHZMP-UHFFFAOYSA-N 1 2 555.657 1.988 20 0 KDADLO Cc1cc(N2CCN(C(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)c(Cl)c3)CC2)nc(C(C)C)[nH+]1 ZINC000918314402 1066351722 /nfs/dbraw/zinc/35/17/22/1066351722.db2.gz XRNLBLWLADNEFV-UHFFFAOYSA-N 1 2 500.003 1.785 20 0 KDADLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(Cl)nc3c1ncn3[C@@H]1CCCCO1)CC2 ZINC001164708683 719906938 /nfs/dbraw/zinc/90/69/38/719906938.db2.gz GZFNHYDOUQPYOA-KRWDZBQOSA-N 1 2 500.007 1.863 20 0 KDADLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1CN(c1nc(Cl)nc3c1ncn3[C@H]1CCCCO1)CC2 ZINC001164708684 719907022 /nfs/dbraw/zinc/90/70/22/719907022.db2.gz GZFNHYDOUQPYOA-QGZVFWFLSA-N 1 2 500.007 1.863 20 0 KDADLO