smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2cccc3c2c(c1O)C(=O)c1c([O-])cccc1-3 ZINC000040394361 174252579 /nfs/dbraw/zinc/25/25/79/174252579.db2.gz LGHMJRHHYVWCBH-UHFFFAOYSA-N -1 3 276.291 3.771 1 0 CHAFHM COc1c([O-])c(C=O)c2c(O)cc(C)cc2c1C(C)C ZINC000014777142 560226242 /nfs/dbraw/zinc/22/62/42/560226242.db2.gz XOXRFBVTHNRDNY-UHFFFAOYSA-N -1 3 274.316 3.504 1 0 biogenic,in-vitro CHAFHM C[C@]12CC[C@H](c3ccc([O-])c(F)c3)C[C@@H]1CC[C@@H]2O ZINC000040429148 174258983 /nfs/dbraw/zinc/25/89/83/174258983.db2.gz URNPGYQSUJINPO-APYUEPQZSA-N -1 3 264.340 3.576 1 0 CHAFHM COc1ccc(-c2cc(-c3ccccc3)no2)c([O-])c1 ZINC000071295243 176112206 /nfs/dbraw/zinc/11/22/06/176112206.db2.gz BZWWDJSLSIBSLZ-UHFFFAOYSA-N -1 3 267.284 3.723 1 0 CHAFHM O=C1[N-]C(=O)c2cc(Oc3ccc4ccccc4c3)ccc21 ZINC000072112678 176317875 /nfs/dbraw/zinc/31/78/75/176317875.db2.gz LJIDRSSMLXMFEW-UHFFFAOYSA-N -1 3 289.290 3.516 1 0 CHAFHM C[C@]12CC[C@@H]3c4cc(C=O)c([O-])cc4CC[C@H]3[C@@H]1CCC2=O ZINC000072123176 176319851 /nfs/dbraw/zinc/31/98/51/176319851.db2.gz NPDLEHWKNOIADX-MVWRLGRASA-N -1 3 298.382 3.630 1 0 CHAFHM COc1cc(O)c(C)c(-c2cc3c(cccc3[O-])o2)c1 ZINC000013335230 560214471 /nfs/dbraw/zinc/21/44/71/560214471.db2.gz GUQBHRSHFCOITG-UHFFFAOYSA-N -1 3 270.284 3.828 1 0 biogenic,in-vitro CHAFHM Cc1cccc(-c2nnc(-c3ccc(O)cc3[O-])s2)c1 ZINC000095590491 185013586 /nfs/dbraw/zinc/01/35/86/185013586.db2.gz LUUBFKSVLSVPHF-UHFFFAOYSA-N -1 3 284.340 3.592 1 0 CHAFHM COc1cc([O-])cc(/C=C/c2cccc(OC)c2OC)c1 ZINC000013340253 560214743 /nfs/dbraw/zinc/21/47/43/560214743.db2.gz JTNSCGPJCOQOIF-BQYQJAHWSA-N -1 3 286.327 3.588 1 0 in-vitro CHAFHM [O-]c1cc2c(cc1Cl)CCN=C(C1CCCCC1)N2 ZINC000045245675 175336255 /nfs/dbraw/zinc/33/62/55/175336255.db2.gz CUAIOSWHEKBCHU-UHFFFAOYSA-N -1 3 278.783 3.992 1 0 CHAFHM CCc1oc2ccc([O-])cc2c1C(=O)c1ccc(OC)cc1 ZINC000071329121 176124024 /nfs/dbraw/zinc/12/40/24/176124024.db2.gz SGVVHNKMIRZTLH-UHFFFAOYSA-N -1 3 296.322 3.940 1 0 CHAFHM COc1ccc(/C=C/c2ccc([O-])cc2)cc1OC ZINC000006018572 170168358 /nfs/dbraw/zinc/16/83/58/170168358.db2.gz DXETTWUJTDCUQW-ONEGZZNKSA-N -1 3 256.301 3.580 1 0 CHAFHM Cc1coc(-c2ccc3ccccc3c2[O-])c1CO ZINC000040378958 174249548 /nfs/dbraw/zinc/24/95/48/174249548.db2.gz GMWAIBGSGPQDLY-UHFFFAOYSA-N -1 3 254.285 3.606 1 0 CHAFHM NCc1cc(Cl)ccc1Oc1ccc(Cl)cc1[O-] ZINC000040762707 174397150 /nfs/dbraw/zinc/39/71/50/174397150.db2.gz CRJWRSGWRQETHS-UHFFFAOYSA-N -1 3 284.142 3.950 1 0 CHAFHM CC[C@@H](c1[nH]c(=S)[n-]c(=O)c1C)c1c(F)cccc1F ZINC000072113674 176318441 /nfs/dbraw/zinc/31/84/41/176318441.db2.gz IHPWIEIKOULSLC-MRVPVSSYSA-N -1 3 296.342 3.561 1 0 CHAFHM Cc1c2ccccc2oc(=O)c1-c1nc2cc(F)ccc2[n-]1 ZINC000096906699 185128179 /nfs/dbraw/zinc/12/81/79/185128179.db2.gz RWQPCGFTBZDIIG-UHFFFAOYSA-N -1 3 294.285 3.784 1 0 CHAFHM S=c1[n-]c(-c2cccs2)nn1Cc1ccccc1 ZINC000013536840 170559861 /nfs/dbraw/zinc/55/98/61/170559861.db2.gz VUKQIJQKNREKTO-UHFFFAOYSA-N -1 3 273.386 3.717 1 0 CHAFHM O=c1cc(-c2ccc3c(c2)OCC=C3)oc2cccc([O-])c12 ZINC000095604428 185015162 /nfs/dbraw/zinc/01/51/62/185015162.db2.gz XIGHIIJSZRNJSA-UHFFFAOYSA-N -1 3 292.290 3.571 1 0 CHAFHM CCc1cc2c(cc([O-])cc2C(=O)c2ccc(OC)cc2)o1 ZINC000071296367 176112118 /nfs/dbraw/zinc/11/21/18/176112118.db2.gz WWXWTJIKDJNHKJ-UHFFFAOYSA-N -1 3 296.322 3.940 1 0 CHAFHM COc1ccc(OC)c(/C=C/c2cccc([O-])c2)c1 ZINC000072116366 176318656 /nfs/dbraw/zinc/31/86/56/176318656.db2.gz JRMKEECLYANMQR-VOTSOKGWSA-N -1 3 256.301 3.580 1 0 CHAFHM O=C1CCc2ccc([O-])c(c2)Oc2ccc(cc2)CCCO1 ZINC000036421972 560086658 /nfs/dbraw/zinc/08/66/58/560086658.db2.gz GTGFVTOGSQUFFF-UHFFFAOYSA-N -1 3 298.338 3.607 1 0 biogenic,in-vitro CHAFHM COc1ccc2c(c1)C(=O)c1c-2c(=S)[n-]c2ccccc12 ZINC000071340630 176130213 /nfs/dbraw/zinc/13/02/13/176130213.db2.gz CDUNJJROAPPPKB-UHFFFAOYSA-N -1 3 293.347 3.744 1 0 CHAFHM CC1(C)O[C@@H]1Cc1c2[nH]c3ccccc3c2cc(C=O)c1[O-] ZINC000072113277 176318135 /nfs/dbraw/zinc/31/81/35/176318135.db2.gz QITLFJSPQAXAII-OAHLLOKOSA-N -1 3 295.338 3.559 1 0 CHAFHM CCCC[C@@H]1c2cc([O-])c(Cl)cc2CCN1C ZINC000045284822 175353634 /nfs/dbraw/zinc/35/36/34/175353634.db2.gz HEPGAIWFPSKHHV-CYBMUJFWSA-N -1 3 253.773 3.765 1 0 CHAFHM CC[C@H](c1[nH]c(=S)[n-]c(=O)c1C)c1c(F)cccc1F ZINC000072113673 176318404 /nfs/dbraw/zinc/31/84/04/176318404.db2.gz IHPWIEIKOULSLC-QMMMGPOBSA-N -1 3 296.342 3.561 1 0 CHAFHM COc1cccc(-c2cnc(C)nc2-c2ccccc2[O-])c1 ZINC000040379110 174250395 /nfs/dbraw/zinc/25/03/95/174250395.db2.gz MCCUNFXDLQVTIR-UHFFFAOYSA-N -1 3 292.338 3.833 1 0 CHAFHM CNc1ccc(-c2nc3cccc([O-])c3s2)cc1 ZINC000040423608 174258264 /nfs/dbraw/zinc/25/82/64/174258264.db2.gz RARHTPWNVNEXEB-UHFFFAOYSA-N -1 3 256.330 3.711 1 0 CHAFHM CC1(C)O[C@H]1Cc1c2[nH]c3ccccc3c2cc(C=O)c1[O-] ZINC000072113276 176318343 /nfs/dbraw/zinc/31/83/43/176318343.db2.gz QITLFJSPQAXAII-HNNXBMFYSA-N -1 3 295.338 3.559 1 0 CHAFHM CC(C)Cc1ccc(Oc2cccc(F)n2)c([O-])c1 ZINC000095575151 185011567 /nfs/dbraw/zinc/01/15/67/185011567.db2.gz PHBUBTHGFVZEOZ-UHFFFAOYSA-N -1 3 261.296 3.917 1 0 CHAFHM COc1ccc(-c2cc3cc(CCCO)ccc3o2)c([O-])c1 ZINC000013339721 560214609 /nfs/dbraw/zinc/21/46/09/560214609.db2.gz DZMMGSFVLBBPIA-UHFFFAOYSA-N -1 3 298.338 3.739 1 0 in-vitro CHAFHM O=c1cc(-c2ccc3c(c2)C=CCO3)oc2cccc([O-])c12 ZINC000095601133 185015745 /nfs/dbraw/zinc/01/57/45/185015745.db2.gz DWSOQMONXMWUPX-UHFFFAOYSA-N -1 3 292.290 3.571 1 0 CHAFHM COc1c(O)c(C)cc2c(C(C)C)cc([O-])c(C=O)c21 ZINC000006070385 170173563 /nfs/dbraw/zinc/17/35/63/170173563.db2.gz QWFNWXJYYIVFBK-UHFFFAOYSA-N -1 3 274.316 3.504 1 0 CHAFHM [O-]c1cccc2ccc(/C=C/c3ccccc3O)nc12 ZINC000095558527 185009766 /nfs/dbraw/zinc/00/97/66/185009766.db2.gz ZYOPSESPYSZRDP-CSKARUKUSA-N -1 3 263.296 3.816 1 0 CHAFHM [O-]c1cc(O)ccc1-c1nc2cc3c(cc2s1)CCC3 ZINC000096926835 185130932 /nfs/dbraw/zinc/13/09/32/185130932.db2.gz MOZUFTZQUPYNDW-UHFFFAOYSA-N -1 3 283.352 3.863 1 0 CHAFHM COc1c(C)c([O-])c(C)c2c1C(=O)C[C@H](c1ccccc1)O2 ZINC000006068751 170173627 /nfs/dbraw/zinc/17/36/27/170173627.db2.gz QKZDDOUPWXQRIK-CQSZACIVSA-N -1 3 298.338 3.724 1 0 endogenous,in-man CHAFHM COc1cc(/C=C/c2ccc([O-])cc2)cc(OC)c1F ZINC000072113459 176318076 /nfs/dbraw/zinc/31/80/76/176318076.db2.gz OLMUTXKIFGHUHG-ONEGZZNKSA-N -1 3 274.291 3.719 1 0 CHAFHM [O-]c1cc(CC(F)(F)F)ccc1Oc1cccc(F)n1 ZINC000095580351 185011359 /nfs/dbraw/zinc/01/13/59/185011359.db2.gz IVXBFUKPDAWSDW-UHFFFAOYSA-N -1 3 287.212 3.823 1 0 CHAFHM CCCOc1ccc2c(c1)occ(-c1ccc([O-])cc1)c2=O ZINC000039930832 174175167 /nfs/dbraw/zinc/17/51/67/174175167.db2.gz DDGIIOYYYCTDNK-UHFFFAOYSA-N -1 3 296.322 3.954 1 0 CHAFHM Cc1c2ccccc2oc(=O)c1-c1nc2ccccc2[n-]1 ZINC000096906698 185127684 /nfs/dbraw/zinc/12/76/84/185127684.db2.gz JFRMDDVWMJKSIS-UHFFFAOYSA-N -1 3 276.295 3.645 1 0 CHAFHM CCc1cc2cc([O-])cc(C(=O)c3ccc(OC)cc3)c2o1 ZINC000071317234 176122227 /nfs/dbraw/zinc/12/22/27/176122227.db2.gz YBGWEHVFZJCGSE-UHFFFAOYSA-N -1 3 296.322 3.940 1 0 CHAFHM COc1ccc(/C=C/c2ccc([O-])cc2)c(OC)c1 ZINC000072114944 176318125 /nfs/dbraw/zinc/31/81/25/176318125.db2.gz VZAXUXOQERNXMP-ZZXKWVIFSA-N -1 3 256.301 3.580 1 0 CHAFHM O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)cc1[O-] ZINC000095920749 185031342 /nfs/dbraw/zinc/03/13/42/185031342.db2.gz CIZBXDSIEHHRKM-UHFFFAOYSA-N -1 3 299.276 3.693 1 0 in-vitro CHAFHM CNc1ccc(-c2cnc(C)nc2-c2ccccc2[O-])cc1 ZINC000040845081 174418582 /nfs/dbraw/zinc/41/85/82/174418582.db2.gz HWMGLYKFVDWPDN-UHFFFAOYSA-N -1 3 291.354 3.866 1 0 CHAFHM CCCc1cc(=O)[n-]c(Nc2cccc(Cl)c2Cl)n1 ZINC000005625400 170121388 /nfs/dbraw/zinc/12/13/88/170121388.db2.gz SXJGWMYBMPOYQG-UHFFFAOYSA-N -1 3 298.173 3.773 1 0 CHAFHM COc1cc2c(c([O-])c1C)Oc1cccc(O)c1C=C2 ZINC000014635211 170641138 /nfs/dbraw/zinc/64/11/38/170641138.db2.gz OZKUMALKRPIULU-UHFFFAOYSA-N -1 3 270.284 3.691 1 0 CHAFHM COc1ccc(C(=O)Nc2c([O-])ccc3ccccc32)cc1 ZINC000015952485 170683491 /nfs/dbraw/zinc/68/34/91/170683491.db2.gz CNNIDSKGXANEEJ-UHFFFAOYSA-N -1 3 293.322 3.806 3 0 CHAFHM CCOC(=O)c1oc2cc(-c3ccco3)cc([O-])c2c1C ZINC000028370459 171557299 /nfs/dbraw/zinc/55/72/99/171557299.db2.gz TWAQMDUCZWWAFD-UHFFFAOYSA-N -1 3 286.283 3.884 1 0 CHAFHM [O-]c1cccc(/C=C/c2cc(F)c(F)c(F)c2)c1 ZINC000072112270 176317656 /nfs/dbraw/zinc/31/76/56/176317656.db2.gz SRMOICNJCZAOBC-SNAWJCMRSA-N -1 3 250.219 3.980 1 0 CHAFHM [O-]c1ccc(/C=C/c2cc(F)c(F)c(F)c2)cc1 ZINC000072116463 176318673 /nfs/dbraw/zinc/31/86/73/176318673.db2.gz PYEBACISHQWCQY-OWOJBTEDSA-N -1 3 250.219 3.980 1 0 CHAFHM COc1c(C)c([O-])c(C)c2c1C(=O)C[C@@H](c1ccccc1)O2 ZINC000013484977 571702061 /nfs/dbraw/zinc/70/20/61/571702061.db2.gz QKZDDOUPWXQRIK-AWEZNQCLSA-N -1 3 298.338 3.724 1 0 endogenous,in-man CHAFHM [O-]c1ccc(F)cc1-c1cc(-c2ccc(F)cc2)[nH]n1 ZINC000096906724 185128567 /nfs/dbraw/zinc/12/85/67/185128567.db2.gz UBAZQYVESRTVJH-UHFFFAOYSA-N -1 3 272.254 3.728 1 0 CHAFHM COc1cc(/C=C/c2cccc([O-])c2)cc(OC)c1F ZINC000072114349 176318437 /nfs/dbraw/zinc/31/84/37/176318437.db2.gz YAIAXNDICZGMMH-VOTSOKGWSA-N -1 3 274.291 3.719 1 0 CHAFHM CCCC[C@H]1c2cc([O-])c(Cl)cc2CCN1C ZINC000045284824 175353420 /nfs/dbraw/zinc/35/34/20/175353420.db2.gz HEPGAIWFPSKHHV-ZDUSSCGKSA-N -1 3 253.773 3.765 1 0 CHAFHM COc1ccc(/C=C/c2cccc([O-])c2)c(OC)c1 ZINC000072116367 176318777 /nfs/dbraw/zinc/31/87/77/176318777.db2.gz ADUJGHGYCIOJBD-VOTSOKGWSA-N -1 3 256.301 3.580 1 0 CHAFHM COc1cc(C)c2cc([O-])c(C=O)cc2c1C(C)C ZINC000013482741 290872193 /nfs/dbraw/zinc/87/21/93/290872193.db2.gz IWGZAWSWEWHCAQ-UHFFFAOYSA-N -1 3 258.317 3.798 1 0 biogenic,in-vitro CHAFHM C[C@]12CC[C@@H]3c4cc(F)c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000005764423 170138222 /nfs/dbraw/zinc/13/82/22/170138222.db2.gz HDPXSAXRLVDBIR-XSSYPUMDSA-N -1 3 290.378 3.748 1 0 CHAFHM [O-]c1cccc2ccc(/C=C/c3ccc(O)cc3O)nc12 ZINC000095562292 185009043 /nfs/dbraw/zinc/00/90/43/185009043.db2.gz IDHOGIVZKJFKAN-QPJJXVBHSA-N -1 3 279.295 3.522 1 0 CHAFHM CO[C@@](C)(CCCC(C)C)c1ccc(CO)cc1[O-] ZINC000096907936 185128540 /nfs/dbraw/zinc/12/85/40/185128540.db2.gz PWOXLPFACURSPD-INIZCTEOSA-N -1 3 266.381 3.572 1 0 CHAFHM COc1c(C)cc2c(C(C)C)cc([O-])c(C=O)c2c1O ZINC000006070386 170174172 /nfs/dbraw/zinc/17/41/72/170174172.db2.gz WDKQNEBNLKMOLB-UHFFFAOYSA-N -1 3 274.316 3.504 1 0 endogenous,in-man CHAFHM Cc1noc(C)c1-c1cc([O-])cc(C(=O)c2ccccc2)c1 ZINC000095590571 185013549 /nfs/dbraw/zinc/01/35/49/185013549.db2.gz LLCUDNVKDVHKCZ-UHFFFAOYSA-N -1 3 293.322 3.895 1 0 CHAFHM O=c1cc(-c2cccc3c2C=CCO3)oc2cccc([O-])c12 ZINC000095602849 185015418 /nfs/dbraw/zinc/01/54/18/185015418.db2.gz OBEHQNFCIWZPCF-UHFFFAOYSA-N -1 3 292.290 3.571 1 0 CHAFHM Cc1cc(O)c2c(c1)-c1cccc3ccc([O-])c(c31)C2=O ZINC000012153817 170471743 /nfs/dbraw/zinc/47/17/43/170471743.db2.gz RIJCCHRKCAHMMT-UHFFFAOYSA-N -1 3 276.291 3.771 1 0 CHAFHM CC(C)(C)OC(=O)c1cc2c3ccccc3nc-2c[n-]1 ZINC000100640599 185721889 /nfs/dbraw/zinc/72/18/89/185721889.db2.gz PWFUHHSGSJDKCU-UHFFFAOYSA-N -1 3 268.316 3.623 1 0 CHAFHM Cc1cc(C)c(-c2ccc([C@H](C)N([O-])C(N)=O)o2)c(C)c1 ZINC000013762863 170590210 /nfs/dbraw/zinc/59/02/10/170590210.db2.gz UEARNVPQMVHGLQ-LBPRGKRZSA-N -1 3 288.347 3.703 1 0 CHAFHM