smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(Cl)cc(F)cc1[C@H]1OC(=O)NC1=O ZINC000027861371 171535007 /nfs/dbraw/zinc/53/50/07/171535007.db2.gz NKAHYSODHZQUDZ-MRVPVSSYSA-N 0 2 259.620 1.795 1 0 CDAFLN Cc1c(O)ccc2c(=O)nc(N3CCOCC3)oc12 ZINC000101505702 136523844 /nfs/dbraw/zinc/52/38/44/136523844.db2.gz JFFMRLFYNPUYRY-UHFFFAOYSA-N 0 2 262.265 1.039 1 0 CDAFLN C[S@@](=O)c1ccc2ccc3[nH+]c(C(=O)[O-])cn3c2c1 ZINC000040465129 174274473 /nfs/dbraw/zinc/27/44/73/174274473.db2.gz DYTSOIRJZGSZRO-IBGZPJMESA-N 0 2 274.301 1.923 1 0 CDAFLN O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000006531119 170210992 /nfs/dbraw/zinc/21/09/92/170210992.db2.gz TXYHTOSQRPCDIG-QWHCGFSZSA-N 0 2 299.330 1.618 3 0 CDAFLN CCCOc1ccc(Cn2c(=O)cc(O)[nH]c2=O)cc1 ZINC000008627082 170343334 /nfs/dbraw/zinc/34/33/34/170343334.db2.gz FXUJDJSLKPJGGI-UHFFFAOYSA-N 0 2 276.292 1.079 3 0 CDAFLN CCCOc1ccc(Cn2c(O)cc(=O)[nH]c2=O)cc1 ZINC000008627082 170343335 /nfs/dbraw/zinc/34/33/35/170343335.db2.gz FXUJDJSLKPJGGI-UHFFFAOYSA-N 0 2 276.292 1.079 3 0 CDAFLN CCOC(=O)c1nc(=O)c2c(C)c(N)sc2[nH]1 ZINC000039240757 174167048 /nfs/dbraw/zinc/16/70/48/174167048.db2.gz HRPLQSTZJUFFHT-UHFFFAOYSA-N 0 2 253.283 1.464 1 0 CDAFLN CN1c2ccccc2N[C@@H](CC(=O)[O-])[C@@H]2CC=C[N@H+]21 ZINC000105498876 186061220 /nfs/dbraw/zinc/06/12/20/186061220.db2.gz NXOVSUNNDDJNNW-AAEUAGOBSA-N 0 2 259.309 1.895 1 0 CDAFLN CN1c2ccccc2N[C@@H](CC(=O)[O-])[C@@H]2CC=C[N@@H+]21 ZINC000105498876 186061222 /nfs/dbraw/zinc/06/12/22/186061222.db2.gz NXOVSUNNDDJNNW-AAEUAGOBSA-N 0 2 259.309 1.895 1 0 CDAFLN CNc1ncc(Cl)nc1C(=O)Nc1ccccn1 ZINC000028129088 171548832 /nfs/dbraw/zinc/54/88/32/171548832.db2.gz TXIAGDTYGRTGNY-UHFFFAOYSA-N 0 2 263.688 1.819 1 0 CDAFLN CCc1cc(=O)oc2nc(OCC3CC3)[nH]c(=O)c12 ZINC000034605274 171845127 /nfs/dbraw/zinc/84/51/27/171845127.db2.gz NNZVWPWYIYVEKF-UHFFFAOYSA-N 0 2 262.265 1.228 1 0 CDAFLN COC(=O)c1nc[nH]c1C(=O)Nc1ccc(F)cc1 ZINC000096910869 185128846 /nfs/dbraw/zinc/12/88/46/185128846.db2.gz WSJXLHMUJMDUNB-UHFFFAOYSA-N 0 2 263.228 1.588 1 0 CDAFLN CN1c2ccccc2N[C@H](CC(=O)[O-])[C@@H]2CC=C[N@H+]21 ZINC000105498872 186060494 /nfs/dbraw/zinc/06/04/94/186060494.db2.gz NXOVSUNNDDJNNW-YPMHNXCESA-N 0 2 259.309 1.895 1 0 CDAFLN CN1c2ccccc2N[C@H](CC(=O)[O-])[C@@H]2CC=C[N@@H+]21 ZINC000105498872 186060496 /nfs/dbraw/zinc/06/04/96/186060496.db2.gz NXOVSUNNDDJNNW-YPMHNXCESA-N 0 2 259.309 1.895 1 0 CDAFLN Cc1cc(C[C@@H]2SC(=O)NC2=O)cc(C)c1O ZINC000072108582 176317013 /nfs/dbraw/zinc/31/70/13/176317013.db2.gz OOTSAFIQXKKJRR-VIFPVBQESA-N 0 2 251.307 1.903 1 0 CDAFLN Cc1cc(Cl)cc2c1OCC[C@]21OC(=O)NC1=O ZINC000029230121 171591007 /nfs/dbraw/zinc/59/10/07/171591007.db2.gz NGBITBUREWCBBD-LBPRGKRZSA-N 0 2 267.668 1.893 1 0 CDAFLN CC(=CCNc1ncnc2[nH]c(Cl)nc21)CO ZINC000006004918 170167041 /nfs/dbraw/zinc/16/70/41/170167041.db2.gz XSCZQAHMEBNLNQ-QHHAFSJGSA-N 0 2 253.693 1.357 1 0 CDAFLN COc1c(Cl)cc(F)cc1[C@@H]1OC(=O)NC1=O ZINC000027861365 171534727 /nfs/dbraw/zinc/53/47/27/171534727.db2.gz NKAHYSODHZQUDZ-QMMMGPOBSA-N 0 2 259.620 1.795 1 0 CDAFLN C[S@@](=O)c1cc2[nH+]c(C(=O)[O-])cn2c2ccccc21 ZINC000040631687 174358253 /nfs/dbraw/zinc/35/82/53/174358253.db2.gz BQHZMDFYAUCEJS-IBGZPJMESA-N 0 2 274.301 1.923 1 0 CDAFLN CCCC[C@@H](/C=C\[C@H](O)C1C=CC(=O)O1)OC(C)=O ZINC000038303376 290825670 /nfs/dbraw/zinc/82/56/70/290825670.db2.gz MHFMZMUZMCAZGK-MGTGEQGZSA-N 0 2 268.309 1.507 1 0 biogenic,in-vitro CDAFLN O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000006531116 170210855 /nfs/dbraw/zinc/21/08/55/170210855.db2.gz TXYHTOSQRPCDIG-OLZOCXBDSA-N 0 2 299.330 1.618 3 0 CDAFLN O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000006531118 170210740 /nfs/dbraw/zinc/21/07/40/170210740.db2.gz TXYHTOSQRPCDIG-CHWSQXEVSA-N 0 2 299.330 1.618 3 0 CDAFLN CCOC(=O)c1nc(=O)c2c(N)c(CC)sc2[nH]1 ZINC000039240759 174166699 /nfs/dbraw/zinc/16/66/99/174166699.db2.gz LVLHXJIIBCEPDC-UHFFFAOYSA-N 0 2 267.310 1.306 1 0 CDAFLN CC[C@H](C)C(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)=C1O ZINC000100772815 574418579 /nfs/dbraw/zinc/41/85/79/574418579.db2.gz XMZNDMLSWVBOKQ-DYNIEEOBSA-N 0 2 266.337 1.703 1 0 endogenous,in-man CDAFLN O=C([O-])[C@@H](c1ccc2[nH]ccc2c1)[NH+]1CCOCC1 ZINC000095380336 304096969 /nfs/dbraw/zinc/09/69/69/304096969.db2.gz LNUHZESMFMVPIT-CYBMUJFWSA-N 0 2 260.293 1.626 1 0 CDAFLN CC(C)OC1=Nc2ccc(F)cc2S(=O)(=O)N1 ZINC000071316818 176122161 /nfs/dbraw/zinc/12/21/61/176122161.db2.gz FQJONNGFVRTHDQ-UHFFFAOYSA-N 0 2 258.274 1.721 1 0 CDAFLN C[NH2+]CCc1c[nH]c2cccc(O[P@@](=O)([O-])O)c12 ZINC000005996378 170165915 /nfs/dbraw/zinc/16/59/15/170165915.db2.gz WTPBXXCVZZZXKR-UHFFFAOYSA-N 0 2 270.225 1.401 1 0 CDAFLN C[NH2+]CCc1c[nH]c2cccc(O[P@](=O)([O-])O)c12 ZINC000005996378 170165916 /nfs/dbraw/zinc/16/59/16/170165916.db2.gz WTPBXXCVZZZXKR-UHFFFAOYSA-N 0 2 270.225 1.401 1 0 CDAFLN COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1 ZINC000004721545 170004591 /nfs/dbraw/zinc/00/45/91/170004591.db2.gz XGKLCYVTQPDOEK-UHFFFAOYSA-N 0 2 289.316 1.491 3 0 CDAFLN COC(=O)C(C)=C1OC(=O)C(c2ccccc2)=C1O ZINC000040404680 174253729 /nfs/dbraw/zinc/25/37/29/174253729.db2.gz PMVCJWQCYHKFNU-XYOKQWHBSA-N 0 2 260.245 1.960 1 0 CDAFLN CCn1nnc2c1ccc1c(=O)c(C(=O)O)cn(CC)c21 ZINC000028710024 171570939 /nfs/dbraw/zinc/57/09/39/171570939.db2.gz CXVIEHOSMGYPML-UHFFFAOYSA-N 0 2 286.291 1.484 1 0 CDAFLN CC(=O)Cc1cc(O)cc2oc(C(=O)CCO)cc(=O)c12 ZINC000095552431 185007868 /nfs/dbraw/zinc/00/78/68/185007868.db2.gz TZZVSVNDUGJZEW-UHFFFAOYSA-N 0 2 290.271 1.195 1 0 CDAFLN COc1c(C)cc(Cl)cc1[C@@H]1OC(=O)NC1=O ZINC000027871676 171535266 /nfs/dbraw/zinc/53/52/66/171535266.db2.gz YHYNKQHMTKHXIM-VIFPVBQESA-N 0 2 255.657 1.965 1 0 CDAFLN O=C([O-])c1ccc(CN2C(=O)CC[C@H]2Cn2cc[nH+]c2)cc1 ZINC000071316144 176121933 /nfs/dbraw/zinc/12/19/33/176121933.db2.gz PWLTZJSZPMQMFU-AWEZNQCLSA-N 0 2 299.330 1.773 1 0 CDAFLN Cc1cc(NC(=O)c2nn[nH]n2)c(O)c(C(=O)C(C)C)c1 ZINC000095605950 185015147 /nfs/dbraw/zinc/01/51/47/185015147.db2.gz VVQFHGALQRFUTJ-UHFFFAOYSA-N 0 2 289.295 1.305 1 0 CDAFLN Cn1c2ccccc2c2c(c1=O)[C@H](O)[C@@H](O)C(C)(C)O2 ZINC000015216835 560229365 /nfs/dbraw/zinc/22/93/65/560229365.db2.gz HEUVGODFDJKJTP-WCQYABFASA-N 0 2 275.304 1.104 1 0 biogenic,in-vitro CDAFLN COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C ZINC000003018532 345629147 /nfs/dbraw/zinc/62/91/47/345629147.db2.gz JEWXBVICRYWEOF-UHFFFAOYSA-N 0 2 271.323 1.342 3 0 CDAFLN [O-][n+]1nc(NCOC2CCCCC2)[n+]([O-])c2ccccc21 ZINC000102807237 185792108 /nfs/dbraw/zinc/79/21/08/185792108.db2.gz KIDXPXWQCBFQHE-UHFFFAOYSA-N 0 2 290.323 1.220 1 0 CDAFLN C[S@](=O)c1ccc2ccc3[nH+]c(C(=O)[O-])cn3c2c1 ZINC000040465130 174274443 /nfs/dbraw/zinc/27/44/43/174274443.db2.gz DYTSOIRJZGSZRO-LJQANCHMSA-N 0 2 274.301 1.923 1 0 CDAFLN Cc1cc(C[C@H]2SC(=O)NC2=O)cc(C)c1O ZINC000072108581 176317268 /nfs/dbraw/zinc/31/72/68/176317268.db2.gz OOTSAFIQXKKJRR-SECBINFHSA-N 0 2 251.307 1.903 1 0 CDAFLN O=c1cc(O)cc2occ([C@H]3OCC[C@@H]3O)c(O)c1-2 ZINC000014613742 560223022 /nfs/dbraw/zinc/22/30/22/560223022.db2.gz QDTZHTJSNHSYDA-ISVAXAHUSA-N 0 2 264.233 1.027 1 0 biogenic,in-vitro CDAFLN O=c1c([C@H]2OCC[C@@H]2O)coc2cc(O)cc(O)c21 ZINC000014613742 560223023 /nfs/dbraw/zinc/22/30/23/560223023.db2.gz QDTZHTJSNHSYDA-ISVAXAHUSA-N 0 2 264.233 1.027 1 0 biogenic,in-vitro CDAFLN CS(=O)(=O)c1cc2[nH+]c(C(=O)[O-])cn2c2ccccc21 ZINC000040465449 174274483 /nfs/dbraw/zinc/27/44/83/174274483.db2.gz PPXUUVIEIHLUBI-UHFFFAOYSA-N 0 2 290.300 1.589 1 0 CDAFLN O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCc1cn2ccccc2[nH+]1 ZINC000006531117 170210690 /nfs/dbraw/zinc/21/06/90/170210690.db2.gz TXYHTOSQRPCDIG-STQMWFEESA-N 0 2 299.330 1.618 3 0 CDAFLN Cc1cc(Cl)cc2c1OCC[C@@]21OC(=O)NC1=O ZINC000029230115 171590853 /nfs/dbraw/zinc/59/08/53/171590853.db2.gz NGBITBUREWCBBD-GFCCVEGCSA-N 0 2 267.668 1.893 1 0 CDAFLN CN(C)c1ncc(C(=O)Nc2ccccn2)nc1Cl ZINC000028123053 171548655 /nfs/dbraw/zinc/54/86/55/171548655.db2.gz WHWIRWYESVKFAU-UHFFFAOYSA-N 0 2 277.715 1.843 1 0 CDAFLN O=C([O-])[C@H](c1ccc2[nH]ccc2c1)[NH+]1CCOCC1 ZINC000095380335 304174107 /nfs/dbraw/zinc/17/41/07/304174107.db2.gz LNUHZESMFMVPIT-ZDUSSCGKSA-N 0 2 260.293 1.626 1 0 CDAFLN CC[C@H](C)C(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)=C1O ZINC000100772812 574418559 /nfs/dbraw/zinc/41/85/59/574418559.db2.gz XMZNDMLSWVBOKQ-RMIALFOJSA-N 0 2 266.337 1.703 1 0 endogenous,in-man CDAFLN CC[C@@H](C)C(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)=C1O ZINC000100772814 574418583 /nfs/dbraw/zinc/41/85/83/574418583.db2.gz XMZNDMLSWVBOKQ-DEKYYXRVSA-N 0 2 266.337 1.703 1 0 endogenous,in-man CDAFLN C/C(=C/Cc1c(O)cc2oc(CO)cc(O)c-2c1=O)CO ZINC000013404353 560216452 /nfs/dbraw/zinc/21/64/52/560216452.db2.gz CQTONRDCBOIOBP-WAPJZHGLSA-N 0 2 292.287 1.178 1 0 biogenic,in-vitro CDAFLN C[S@](=O)c1cc2[nH+]c(C(=O)[O-])cn2c2ccccc21 ZINC000040631689 174358295 /nfs/dbraw/zinc/35/82/95/174358295.db2.gz BQHZMDFYAUCEJS-LJQANCHMSA-N 0 2 274.301 1.923 1 0 CDAFLN CC[C@@H](C)C(=O)C1=C(O)[C@@H](O)C(CC=C(C)C)=C1O ZINC000100772811 574418568 /nfs/dbraw/zinc/41/85/68/574418568.db2.gz XMZNDMLSWVBOKQ-ZHPDPMBESA-N 0 2 266.337 1.703 1 0 endogenous,in-man CDAFLN CCc1cccc(NS(=O)(=O)c2coc(C(N)=O)c2)c1 ZINC000006732892 170235874 /nfs/dbraw/zinc/23/58/74/170235874.db2.gz JOMRMKAZVBKAMM-UHFFFAOYSA-N 0 2 294.332 1.742 1 0 CDAFLN