smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CC(=O)NCC(=O)[O-])CC2)cc1F ZINC000781164893 578706037 /nfs/dbraw/zinc/70/60/37/578706037.db2.gz RWDXFVVLXVXDKA-UHFFFAOYSA-N 0 2 325.340 0.157 20 10 ECCDLN C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000773745597 579232891 /nfs/dbraw/zinc/23/28/91/579232891.db2.gz MQYZEQGCRORIKU-VIFPVBQESA-N 0 2 343.343 0.230 20 10 ECCDLN COc1ccc(N2CC[NH+](C[C@H](O)CNC[C@H]3CC[N@@H+]3C)CC2)cc1 ZINC000905547412 586898839 /nfs/dbraw/zinc/89/88/39/586898839.db2.gz WPCLXBDJMXDIEU-QZTJIDSGSA-N 0 2 348.491 0.472 20 10 ECCDLN COc1ccc(N2CC[NH+](CC(=O)NCCC(=O)[O-])CC2)cc1F ZINC000832384072 588480836 /nfs/dbraw/zinc/48/08/36/588480836.db2.gz RXKPOBGDMMUZTC-UHFFFAOYSA-N 0 2 339.367 0.547 20 10 ECCDLN COc1ccc(N2CCN(C(=O)C[N@H+](C)[C@H](C)C(=O)[O-])CC2)cc1 ZINC000269306692 436656997 /nfs/dbraw/zinc/65/69/97/436656997.db2.gz ULNHVAQYDHDKIW-CYBMUJFWSA-N 0 2 335.404 0.749 20 10 ECCDLN COc1ccc(N2CCN(C(=O)C[N@@H+](C)[C@H](C)C(=O)[O-])CC2)cc1 ZINC000269306692 436657000 /nfs/dbraw/zinc/65/70/00/436657000.db2.gz ULNHVAQYDHDKIW-CYBMUJFWSA-N 0 2 335.404 0.749 20 10 ECCDLN NC(=O)CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])c(O)c2)SC1=S ZINC000727176730 578156362 /nfs/dbraw/zinc/15/63/62/578156362.db2.gz ZAKHJWGNHBPYBA-WTKPLQERSA-N 0 2 339.354 0.987 20 10 ECCDLN CN(C)c1ccc(CNC(=O)N2CC[N@H+](C)C[C@@H]2CNC(=O)[O-])cc1 ZINC000828507030 588185335 /nfs/dbraw/zinc/18/53/35/588185335.db2.gz MDJLIMLEERTBPK-HNNXBMFYSA-N 0 2 349.435 0.846 20 10 ECCDLN CN(C)c1ccc(CNC(=O)N2CC[N@@H+](C)C[C@@H]2CNC(=O)[O-])cc1 ZINC000828507030 588185336 /nfs/dbraw/zinc/18/53/36/588185336.db2.gz MDJLIMLEERTBPK-HNNXBMFYSA-N 0 2 349.435 0.846 20 10 ECCDLN CNS(=O)(=O)Nc1ccc(NS(=O)(=O)c2c[nH]cn2)cc1 ZINC000797432837 578633985 /nfs/dbraw/zinc/63/39/85/578633985.db2.gz VCGRRGLYBRGMKM-UHFFFAOYSA-N 0 2 331.379 0.087 20 10 ECCDLN CCn1[nH]c(C)nc1=NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000839903053 586966395 /nfs/dbraw/zinc/96/63/95/586966395.db2.gz UCVDNTDYYKLMQY-UHFFFAOYSA-N 0 2 339.377 0.358 20 10 ECCDLN Cn1ccsc1=NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000299737702 742027761 /nfs/dbraw/zinc/02/77/61/742027761.db2.gz AIOGBFURQGFHQA-UHFFFAOYSA-N 0 2 327.387 0.905 20 10 ECCDLN CN(C)c1ccc(CNC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cc1F ZINC000730539067 578307260 /nfs/dbraw/zinc/30/72/60/578307260.db2.gz HTLSOOIPKUYUIG-UHFFFAOYSA-N 0 2 344.350 0.593 20 10 ECCDLN O=C1NC(=O)N2CC[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C[C@H]12 ZINC000779433082 579315853 /nfs/dbraw/zinc/31/58/53/579315853.db2.gz PLDZLLXKFAJUGK-SNVBAGLBSA-N 0 2 340.723 0.690 20 10 ECCDLN O=C1NC(=O)N2CC[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C[C@H]12 ZINC000779433082 579315854 /nfs/dbraw/zinc/31/58/54/579315854.db2.gz PLDZLLXKFAJUGK-SNVBAGLBSA-N 0 2 340.723 0.690 20 10 ECCDLN O=C([O-])NCc1ccc2c(c1)CCCN2C[C@@H](O)C[NH+]1CCOCC1 ZINC000740674227 579758899 /nfs/dbraw/zinc/75/88/99/579758899.db2.gz OBVNYQYAVUECLM-INIZCTEOSA-N 0 2 349.431 0.900 20 10 ECCDLN COc1ccc(N2CC[C@@H](NC(=O)C[C@@H]3SC(=N)NC3=O)C2)cc1 ZINC000855230619 589623491 /nfs/dbraw/zinc/62/34/91/589623491.db2.gz QIIJTJGEPUENFR-MFKMUULPSA-N 0 2 348.428 0.947 20 10 ECCDLN CNS(=O)(=O)Nc1ccc(NS(=O)(=O)c2c[nH]c(C)n2)cc1 ZINC000797431135 578633841 /nfs/dbraw/zinc/63/38/41/578633841.db2.gz HZPZUQBAJUBGER-UHFFFAOYSA-N 0 2 345.406 0.395 20 10 ECCDLN C[N@H+](C[C@@H]1CCN(S(C)(=O)=O)C1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279765 589195077 /nfs/dbraw/zinc/19/50/77/589195077.db2.gz KHFKARYSRXRDOF-LBPRGKRZSA-N 0 2 342.417 0.868 20 10 ECCDLN C[N@@H+](C[C@@H]1CCN(S(C)(=O)=O)C1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279765 589195078 /nfs/dbraw/zinc/19/50/78/589195078.db2.gz KHFKARYSRXRDOF-LBPRGKRZSA-N 0 2 342.417 0.868 20 10 ECCDLN Cc1nn(C)c(C(=O)Nc2nc(C3=S=CC=C3)n[nH]2)c1[N+](=O)[O-] ZINC000732070663 578318735 /nfs/dbraw/zinc/31/87/35/578318735.db2.gz BOGHJOHFXPNCKF-UHFFFAOYSA-N 0 2 333.333 0.633 20 10 ECCDLN Cc1nn(C)c(C(=O)Nc2n[nH]c(C3=S=CC=C3)n2)c1[N+](=O)[O-] ZINC000732070663 578318736 /nfs/dbraw/zinc/31/87/36/578318736.db2.gz BOGHJOHFXPNCKF-UHFFFAOYSA-N 0 2 333.333 0.633 20 10 ECCDLN CNC(=O)NC(=O)C[N@H+](CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC000737542721 578505452 /nfs/dbraw/zinc/50/54/52/578505452.db2.gz HMDIRAIOQPZWEX-UHFFFAOYSA-N 0 2 329.740 0.388 20 10 ECCDLN CNC(=O)NC(=O)C[N@@H+](CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC000737542721 578505453 /nfs/dbraw/zinc/50/54/53/578505453.db2.gz HMDIRAIOQPZWEX-UHFFFAOYSA-N 0 2 329.740 0.388 20 10 ECCDLN O=C([O-])C[N@H+](CC(=O)N1CCOCC1)Cc1cc(Cl)ccc1O ZINC000739783804 579712470 /nfs/dbraw/zinc/71/24/70/579712470.db2.gz LIZGVOBXWYWUQL-UHFFFAOYSA-N 0 2 342.779 0.791 20 10 ECCDLN O=C([O-])C[N@@H+](CC(=O)N1CCOCC1)Cc1cc(Cl)ccc1O ZINC000739783804 579712475 /nfs/dbraw/zinc/71/24/75/579712475.db2.gz LIZGVOBXWYWUQL-UHFFFAOYSA-N 0 2 342.779 0.791 20 10 ECCDLN Cn1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)cc2)n1 ZINC000727354077 578158358 /nfs/dbraw/zinc/15/83/58/578158358.db2.gz ZBMDJYIQXOBMMW-UHFFFAOYSA-N 0 2 330.391 0.592 20 10 ECCDLN C[C@H](NC(=O)[O-])[C@@H]1C[N@H+](Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 ZINC000833820806 588569958 /nfs/dbraw/zinc/56/99/58/588569958.db2.gz UJUHXEIHLZNBIO-FGEZKYSXSA-N 0 2 338.360 0.675 20 10 ECCDLN C[C@H](NC(=O)[O-])[C@@H]1C[N@@H+](Cc2cc3c(cc2O)OC[C@@H]3O)CCO1 ZINC000833820806 588569959 /nfs/dbraw/zinc/56/99/59/588569959.db2.gz UJUHXEIHLZNBIO-FGEZKYSXSA-N 0 2 338.360 0.675 20 10 ECCDLN NC(=O)CN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000727175438 578156286 /nfs/dbraw/zinc/15/62/86/578156286.db2.gz BIGPPLFJYMHPSQ-RUDMXATFSA-N 0 2 339.354 0.987 20 10 ECCDLN O=C(CSc1n[nH]c(=O)[nH]1)NCc1ccc(N2CCOCC2)cc1 ZINC000274879695 436887193 /nfs/dbraw/zinc/88/71/93/436887193.db2.gz HYHGJDWGQVIIQT-UHFFFAOYSA-N 0 2 349.416 0.343 20 10 ECCDLN CN1C(=O)C(=CNN=c2nc[nH]c3ccsc32)C(=O)N(C)C1=O ZINC000764413624 579575842 /nfs/dbraw/zinc/57/58/42/579575842.db2.gz LSGHNGTZPLZIHF-UHFFFAOYSA-N 0 2 332.345 0.542 20 10 ECCDLN Cc1nnc(NNC(=S)Nc2ccc3c(c2)OCCO3)[nH]c1=O ZINC000011046426 591192838 /nfs/dbraw/zinc/19/28/38/591192838.db2.gz NRJJHKBDDVOBKV-UHFFFAOYSA-N 0 2 334.361 0.970 20 10 ECCDLN NC(=O)N=Nc1ccc(C(=O)NC2CN(Cc3n[nH]c(=O)[nH]3)C2)cc1 ZINC001031464669 771122810 /nfs/dbraw/zinc/12/28/10/771122810.db2.gz WWSJBLDZVBEKSC-UHFFFAOYSA-N 0 2 344.335 0.287 20 10 ECCDLN CNC(=O)[C@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000182472872 437350039 /nfs/dbraw/zinc/35/00/39/437350039.db2.gz YUNKQLSQKULYTA-LLVKDONJSA-N 0 2 329.740 0.901 20 10 ECCDLN CNC(=O)[C@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000182472872 437350044 /nfs/dbraw/zinc/35/00/44/437350044.db2.gz YUNKQLSQKULYTA-LLVKDONJSA-N 0 2 329.740 0.901 20 10 ECCDLN CCONC(=O)CNC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000845551428 589158910 /nfs/dbraw/zinc/15/89/10/589158910.db2.gz YXQWJTDYFFOCAB-UHFFFAOYSA-N 0 2 336.392 0.390 20 10 ECCDLN CCOC(=O)c1cc(NS(=O)(=O)c2cnnn2C)ccc1O ZINC000863410791 590012006 /nfs/dbraw/zinc/01/20/06/590012006.db2.gz LEEIDASGKNNSBF-UHFFFAOYSA-N 0 2 326.334 0.498 20 10 ECCDLN COc1ccc(N2CC[NH+]([C@@H]3CCN(CC(=O)[O-])C3=O)CC2)cc1 ZINC000852726801 589508017 /nfs/dbraw/zinc/50/80/17/589508017.db2.gz ZBUFUVCMNBOLQG-OAHLLOKOSA-N 0 2 333.388 0.503 20 10 ECCDLN COc1cc(O)c(C[NH+]2CC(n3cc(C(=O)[O-])nn3)C2)cc1OC ZINC000833729240 588563368 /nfs/dbraw/zinc/56/33/68/588563368.db2.gz GTSKWHMBIPTRFR-UHFFFAOYSA-N 0 2 334.332 0.756 20 10 ECCDLN CCS(=O)(=O)NCCC[N@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000846280475 589195190 /nfs/dbraw/zinc/19/51/90/589195190.db2.gz XPFHTFNIHIAYCV-UHFFFAOYSA-N 0 2 330.406 0.916 20 10 ECCDLN CCS(=O)(=O)NCCC[N@@H+](C)c1ccc(OCC(=O)[O-])cc1 ZINC000846280475 589195191 /nfs/dbraw/zinc/19/51/91/589195191.db2.gz XPFHTFNIHIAYCV-UHFFFAOYSA-N 0 2 330.406 0.916 20 10 ECCDLN CNC(=O)CN(CC(=O)NC)Cc1cc(Cl)cc(Cl)c1O ZINC000877838400 590483854 /nfs/dbraw/zinc/48/38/54/590483854.db2.gz ZQGKGVUBZGBQLE-UHFFFAOYSA-N 0 2 334.203 0.993 20 10 ECCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccoc2)ccc1O ZINC000795354152 578608468 /nfs/dbraw/zinc/60/84/68/578608468.db2.gz PXEXTMHFMNCYOL-UHFFFAOYSA-N 0 2 332.359 0.694 20 10 ECCDLN CC(C)n1[nH]cnc1=NC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000839927840 586980824 /nfs/dbraw/zinc/98/08/24/586980824.db2.gz SVEYMDGGEFCOPI-UHFFFAOYSA-N 0 2 339.377 0.610 20 10 ECCDLN CNC(=O)[C@@H]1C[N@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000182472853 437351415 /nfs/dbraw/zinc/35/14/15/437351415.db2.gz YUNKQLSQKULYTA-NSHDSACASA-N 0 2 329.740 0.901 20 10 ECCDLN CNC(=O)[C@@H]1C[N@@H+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCO1 ZINC000182472853 437351418 /nfs/dbraw/zinc/35/14/18/437351418.db2.gz YUNKQLSQKULYTA-NSHDSACASA-N 0 2 329.740 0.901 20 10 ECCDLN O=C(CO)Nc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765084489 579061339 /nfs/dbraw/zinc/06/13/39/579061339.db2.gz VPPXUGWSBCXIRR-UHFFFAOYSA-N 0 2 348.340 0.954 20 10 ECCDLN COc1ccc(N2CC[NH+]([C@@H](C)C(=O)NCC(=O)[O-])CC2)cc1F ZINC000832383400 588480872 /nfs/dbraw/zinc/48/08/72/588480872.db2.gz GSSAMBIYUMKJNQ-NSHDSACASA-N 0 2 339.367 0.546 20 10 ECCDLN O=C1NC[C@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCN2C1=O ZINC000091866430 436463346 /nfs/dbraw/zinc/46/33/46/436463346.db2.gz QNKJBYRXYYMUOD-JTQLQIEISA-N 0 2 344.198 0.842 20 10 ECCDLN CNS(=O)(=O)Nc1ccc(NS(=O)(=O)c2c[nH]nc2C)cc1 ZINC000797431751 578633892 /nfs/dbraw/zinc/63/38/92/578633892.db2.gz XNRUXFIGTXUXOM-UHFFFAOYSA-N 0 2 345.406 0.395 20 10 ECCDLN COc1ccc(N2CC[NH+](CC(=O)NCC(=O)[O-])CC2)c(OC)c1 ZINC000873644443 590193911 /nfs/dbraw/zinc/19/39/11/590193911.db2.gz ORAKGIHZCKGIJQ-UHFFFAOYSA-N 0 2 337.376 0.027 20 10 ECCDLN O=C(NCC1CN(C(=O)c2c(F)ccc(O)c2O)C1)C(F)(F)F ZINC000881447866 590456370 /nfs/dbraw/zinc/45/63/70/590456370.db2.gz DGKCLPKFXMDJFH-UHFFFAOYSA-N 0 2 336.241 0.987 20 10 ECCDLN CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000737476647 578499042 /nfs/dbraw/zinc/49/90/42/578499042.db2.gz LZYPKWZYFHTFIA-OAHLLOKOSA-N 0 2 335.404 0.496 20 10 ECCDLN CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCO[C@@H](C(=O)[O-])C2)cc1 ZINC000737476647 578499043 /nfs/dbraw/zinc/49/90/43/578499043.db2.gz LZYPKWZYFHTFIA-OAHLLOKOSA-N 0 2 335.404 0.496 20 10 ECCDLN C[N@H+](C[C@H]1CCN(S(C)(=O)=O)C1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279747 589194954 /nfs/dbraw/zinc/19/49/54/589194954.db2.gz KHFKARYSRXRDOF-GFCCVEGCSA-N 0 2 342.417 0.868 20 10 ECCDLN C[N@@H+](C[C@H]1CCN(S(C)(=O)=O)C1)c1ccc(OCC(=O)[O-])cc1 ZINC000846279747 589194956 /nfs/dbraw/zinc/19/49/56/589194956.db2.gz KHFKARYSRXRDOF-GFCCVEGCSA-N 0 2 342.417 0.868 20 10 ECCDLN NC(=O)CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000727175441 578156309 /nfs/dbraw/zinc/15/63/09/578156309.db2.gz BIGPPLFJYMHPSQ-WTKPLQERSA-N 0 2 339.354 0.987 20 10 ECCDLN NC(=O)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])c(O)c2)SC1=S ZINC000727176729 578156385 /nfs/dbraw/zinc/15/63/85/578156385.db2.gz ZAKHJWGNHBPYBA-RUDMXATFSA-N 0 2 339.354 0.987 20 10 ECCDLN NC(=O)COc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765036163 579060799 /nfs/dbraw/zinc/06/07/99/579060799.db2.gz KSDLIPQZMJWNFY-UHFFFAOYSA-N 0 2 348.340 0.888 20 10 ECCDLN Cn1cc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1C(N)=O ZINC000775288446 579264929 /nfs/dbraw/zinc/26/49/29/579264929.db2.gz MAIQCFXMGKZEEN-UHFFFAOYSA-N 0 2 340.317 0.539 20 10 ECCDLN CN(C)c1ccc(CNC(=O)N2CC[N@H+](C)C[C@H]2CNC(=O)[O-])cc1 ZINC000828507031 588185302 /nfs/dbraw/zinc/18/53/02/588185302.db2.gz MDJLIMLEERTBPK-OAHLLOKOSA-N 0 2 349.435 0.846 20 10 ECCDLN CN(C)c1ccc(CNC(=O)N2CC[N@@H+](C)C[C@H]2CNC(=O)[O-])cc1 ZINC000828507031 588185304 /nfs/dbraw/zinc/18/53/04/588185304.db2.gz MDJLIMLEERTBPK-OAHLLOKOSA-N 0 2 349.435 0.846 20 10 ECCDLN CCONC(=O)CNC(=O)N[C@@H]1CCN(c2ccc(OC)cc2)C1 ZINC000852399680 589494014 /nfs/dbraw/zinc/49/40/14/589494014.db2.gz PXNRCSGCHSRRPZ-GFCCVEGCSA-N 0 2 336.392 0.641 20 10 ECCDLN NC(=O)CN1CC[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000179833277 437275585 /nfs/dbraw/zinc/27/55/85/437275585.db2.gz LWEZOIPLNRBKHR-UHFFFAOYSA-N 0 2 328.756 0.557 20 10 ECCDLN 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