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)(C(=O)[O-])C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC001588618648 959534258 /nfs/dbraw/zinc/53/42/58/959534258.db2.gz QPOVCMOTYHBZFO-UHFFFAOYSA-N -2 1 282.248 0.935 20 10 CCCDML CO[C@@](C)(C(=O)[O-])C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC001593929440 956156401 /nfs/dbraw/zinc/15/64/01/956156401.db2.gz AQNQMKNZWWQRFZ-ZDUSSCGKSA-N -2 1 298.247 0.313 20 10 CCCDML O=C([O-])[C@@H]1CCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001594925569 954813231 /nfs/dbraw/zinc/81/32/31/954813231.db2.gz OPYVEPNEIDVHAN-ZCFIWIBFSA-N -2 1 269.228 0.784 20 10 CCCDML COC(=O)CN(CC(=O)[O-])Cc1cccc(F)c1[O-] ZINC001598861703 996679958 /nfs/dbraw/zinc/67/99/58/996679958.db2.gz MJBSMKPPRNPMMK-UHFFFAOYSA-N -2 1 271.244 0.591 20 10 CCCDML O=C([O-])[C@H]1CN(Cc2cccc(F)c2[O-])CCO1 ZINC000821512763 598211510 /nfs/dbraw/zinc/21/15/10/598211510.db2.gz NVXOIXVIXSKCAD-SNVBAGLBSA-N -2 1 255.245 0.817 20 10 CCCDML O=C([O-])[C@H]1CCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001594925564 954813795 /nfs/dbraw/zinc/81/37/95/954813795.db2.gz OPYVEPNEIDVHAN-LURJTMIESA-N -2 1 269.228 0.784 20 10 CCCDML O=C([O-])[C@@H]1CN(C(=O)c2c([O-])c(O)ccc2F)CCO1 ZINC001606041670 973146788 /nfs/dbraw/zinc/14/67/88/973146788.db2.gz QIEKFIFCIIIFSC-QMMMGPOBSA-N -2 1 285.227 0.163 20 10 CCCDML N#Cc1nc(NC(=O)c2cccc(O)c2[O-])[n-]c1C#N ZINC000192979176 625495656 /nfs/dbraw/zinc/49/56/56/625495656.db2.gz FSCBQYNTPZPPLQ-UHFFFAOYSA-N -2 1 269.220 0.817 20 10 CCCDML CC(=O)c1cc(O)c([O-])cc1OC(=O)[C@@H](O)CC(=O)[O-] ZINC001234474226 816671498 /nfs/dbraw/zinc/67/14/98/816671498.db2.gz PCNBBLOTEVIPCH-VIFPVBQESA-N -2 1 284.220 0.041 20 10 CCCDML C[C@@H]1CN(C(=O)c2c(F)ccc(O)c2[O-])C[C@@H](C(=O)[O-])O1 ZINC001599862016 989183989 /nfs/dbraw/zinc/18/39/89/989183989.db2.gz KWXINYQVZGLIAJ-MUWHJKNJSA-N -2 1 299.254 0.551 20 10 CCCDML CO[N-]C(=O)CNC(=O)NCc1cccc(Cl)c1[O-] ZINC000896703242 617113667 /nfs/dbraw/zinc/11/36/67/617113667.db2.gz VSEQSINTZWPZQA-UHFFFAOYSA-N -2 1 287.703 0.522 20 10 CCCDML O=C(C[N-]S(=O)(=O)C(F)(F)F)c1ccc([O-])c(O)c1 ZINC001252386529 807817950 /nfs/dbraw/zinc/81/79/50/807817950.db2.gz VKJZAVDSMYEKLP-UHFFFAOYSA-N -2 1 299.226 0.720 20 10 CCCDML O=C(CSc1n[nH]c(=O)[n-]1)c1ccc([O-])c(O)c1 ZINC000772225970 581847717 /nfs/dbraw/zinc/84/77/17/581847717.db2.gz KWJAHJDAFCZBDH-UHFFFAOYSA-N -2 1 267.266 0.897 20 10 CCCDML O=C([O-])c1ncn(CC(=O)c2ccc([O-])c(O)c2)n1 ZINC000739361613 581540469 /nfs/dbraw/zinc/54/04/69/581540469.db2.gz NAXADYHRUMYEAF-UHFFFAOYSA-N -2 1 263.209 0.270 20 10 CCCDML O=C([O-])COCC(=O)NCc1cccc(Cl)c1[O-] ZINC001595107165 951883603 /nfs/dbraw/zinc/88/36/03/951883603.db2.gz LLXVHQLERYJAOF-UHFFFAOYSA-N -2 1 273.672 0.763 20 10 CCCDML C[C@H](CC(=O)[O-])NC(=O)c1c(F)ccc(O)c1[O-] ZINC001574004087 961881444 /nfs/dbraw/zinc/88/14/44/961881444.db2.gz PACSAPXOHYWGMM-RXMQYKEDSA-N -2 1 257.217 0.830 20 10 CCCDML COC(=O)CCS(=O)(=O)Nc1cc(F)c([O-])cc1F ZINC001188389073 844877031 /nfs/dbraw/zinc/87/70/31/844877031.db2.gz PSAREQZDJSYNLC-UHFFFAOYSA-N -2 1 295.263 0.975 20 10 CCCDML CCO[N-]C(=O)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000846661591 615370821 /nfs/dbraw/zinc/37/08/21/615370821.db2.gz VCZWPRKQAMKMEA-UHFFFAOYSA-N -2 1 272.232 0.034 20 10 CCCDML CO[C@H](C(=O)[O-])C(=O)NCc1cccc(Cl)c1[O-] ZINC001593909466 955960609 /nfs/dbraw/zinc/96/06/09/955960609.db2.gz XUINMPAFCICUFH-VIFPVBQESA-N -2 1 273.672 0.761 20 10 CCCDML CC(=O)c1cc(O)c([O-])cc1OC(=O)[C@H](O)CCC(=O)[O-] ZINC001234473351 806256834 /nfs/dbraw/zinc/25/68/34/806256834.db2.gz DZMUJOAHMZAAIN-MRVPVSSYSA-N -2 1 298.247 0.432 20 10 CCCDML O=C([O-])C1=NO[C@H](C(=O)NCc2cccc(Cl)c2[O-])C1 ZINC001594889396 954501299 /nfs/dbraw/zinc/50/12/99/954501299.db2.gz LNTQALFJPZFQJT-VIFPVBQESA-N -2 1 298.682 0.891 20 10 CCCDML O=C(NCc1cccc(Cl)c1[O-])c1n[nH]c(=O)[n-]c1=O ZINC001180410888 843172843 /nfs/dbraw/zinc/17/28/43/843172843.db2.gz VBDDTQRVFMLJPL-UHFFFAOYSA-N -2 1 296.670 0.572 20 10 CCCDML O=C([O-])C1=NO[C@@H](C(=O)NCc2cccc(Cl)c2[O-])C1 ZINC001594889394 954501589 /nfs/dbraw/zinc/50/15/89/954501589.db2.gz LNTQALFJPZFQJT-SECBINFHSA-N -2 1 298.682 0.891 20 10 CCCDML O=C([O-])c1ccc(NCC(=O)c2ccc([O-])c(O)c2)nn1 ZINC001170316446 837301213 /nfs/dbraw/zinc/30/12/13/837301213.db2.gz RRAGLZJREJGMDZ-UHFFFAOYSA-N -2 1 289.247 0.881 20 10 CCCDML CCOC(=O)CS(=O)(=O)[N-]c1c(F)cc([O-])cc1F ZINC001195977139 846657343 /nfs/dbraw/zinc/65/73/43/846657343.db2.gz URQRQIBSIHONKE-UHFFFAOYSA-N -2 1 295.263 0.975 20 10 CCCDML O=C([O-])[C@@H]1CN(Cc2cccc(F)c2[O-])CCO1 ZINC000821512756 598211517 /nfs/dbraw/zinc/21/15/17/598211517.db2.gz NVXOIXVIXSKCAD-JTQLQIEISA-N -2 1 255.245 0.817 20 10 CCCDML O=C(NCS(=O)(=O)[O-])c1ccc(O)c([O-])c1Cl ZINC001193236675 846030342 /nfs/dbraw/zinc/03/03/42/846030342.db2.gz MMYZFLJIBNUEKU-UHFFFAOYSA-N -2 1 281.673 0.326 20 10 CCCDML O=C(NCc1n[nH]c(=O)[n-]1)c1ccc(O)c([O-])c1Cl ZINC001193236630 846030513 /nfs/dbraw/zinc/03/05/13/846030513.db2.gz KFYUKLPHUMTQLS-UHFFFAOYSA-N -2 1 284.659 0.505 20 10 CCCDML C[C@@H](C(=O)[O-])C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC001609706526 970483389 /nfs/dbraw/zinc/48/33/89/970483389.db2.gz XFIMCOUKVILSCR-LURJTMIESA-N -2 1 268.221 0.544 20 10 CCCDML O=C([O-])[C@@H]1CN(Cc2cc(F)c(F)cc2[O-])CCO1 ZINC001606046497 973152661 /nfs/dbraw/zinc/15/26/61/973152661.db2.gz URFGRTWQWVVERQ-NSHDSACASA-N -2 1 273.235 0.956 20 10 CCCDML O=C([O-])C(=O)NCc1cccc(Br)c1[O-] ZINC000390000757 854016557 /nfs/dbraw/zinc/01/65/57/854016557.db2.gz SRJBISJLHJOSDO-UHFFFAOYSA-N -2 1 274.070 0.856 20 10 CCCDML Cn1[n-]c(C(=O)NCC(=O)c2ccc([O-])c(O)c2)cc1=O ZINC001194212749 846243231 /nfs/dbraw/zinc/24/32/31/846243231.db2.gz XIAMSUPGFUPMEC-UHFFFAOYSA-N -2 1 291.263 0.150 20 10 CCCDML CC(=O)c1cc(O)c([O-])cc1OC(=O)[C@H](O)CC(=O)[O-] ZINC001234474225 806256272 /nfs/dbraw/zinc/25/62/72/806256272.db2.gz PCNBBLOTEVIPCH-SECBINFHSA-N -2 1 284.220 0.041 20 10 CCCDML CN(CCC(=O)[O-])C(=O)c1c([O-])c(O)ccc1F ZINC001610930626 970793430 /nfs/dbraw/zinc/79/34/30/970793430.db2.gz LLBXFCGYPDIQGE-UHFFFAOYSA-N -2 1 257.217 0.784 20 10 CCCDML CO[C@](C)(C(=O)[O-])C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC001593929437 956156066 /nfs/dbraw/zinc/15/60/66/956156066.db2.gz AQNQMKNZWWQRFZ-CYBMUJFWSA-N -2 1 298.247 0.313 20 10 CCCDML COC(=O)CS(=O)(=O)[N-]c1c(F)cc([O-])cc1F ZINC001259026576 808723894 /nfs/dbraw/zinc/72/38/94/808723894.db2.gz MRBJKMMYBKRAKP-UHFFFAOYSA-N -2 1 281.236 0.585 20 10 CCCDML O=C([O-])[C@H]1CN(Cc2cc(F)c(F)cc2[O-])CCO1 ZINC001606046496 973152792 /nfs/dbraw/zinc/15/27/92/973152792.db2.gz URFGRTWQWVVERQ-LLVKDONJSA-N -2 1 273.235 0.956 20 10 CCCDML C[C@@H](CC(=O)[O-])NC(=O)c1c(F)ccc(O)c1[O-] ZINC001574004088 961879836 /nfs/dbraw/zinc/87/98/36/961879836.db2.gz PACSAPXOHYWGMM-YFKPBYRVSA-N -2 1 257.217 0.830 20 10 CCCDML O=C([O-])CCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC001611421695 971043364 /nfs/dbraw/zinc/04/33/64/971043364.db2.gz SFNGVQCOOWUWLR-UHFFFAOYSA-N -2 1 268.221 0.689 20 10 CCCDML C[C@H](C(=O)[O-])C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC001609706527 970483812 /nfs/dbraw/zinc/48/38/12/970483812.db2.gz XFIMCOUKVILSCR-ZCFIWIBFSA-N -2 1 268.221 0.544 20 10 CCCDML O=C([O-])C1CN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001594948484 954938974 /nfs/dbraw/zinc/93/89/74/954938974.db2.gz WRFXOAKSDDWPRO-UHFFFAOYSA-N -2 1 255.201 0.394 20 10 CCCDML O=C(CNC(=O)c1cc(=O)[nH][n-]1)c1ccc([O-])c(O)c1 ZINC001193475045 846088021 /nfs/dbraw/zinc/08/80/21/846088021.db2.gz ATLBNLBKOJCQPJ-UHFFFAOYSA-N -2 1 277.236 0.139 20 10 CCCDML O=C([O-])[C@H]1CN(C(=O)c2c([O-])c(O)ccc2F)CCO1 ZINC001606041666 973146578 /nfs/dbraw/zinc/14/65/78/973146578.db2.gz QIEKFIFCIIIFSC-MRVPVSSYSA-N -2 1 285.227 0.163 20 10 CCCDML CO[C@@H](C(=O)[O-])C(=O)NCc1cccc(Cl)c1[O-] ZINC001593909465 955960679 /nfs/dbraw/zinc/96/06/79/955960679.db2.gz XUINMPAFCICUFH-SECBINFHSA-N -2 1 273.672 0.761 20 10 CCCDML O=C([O-])c1cncc(NCC(=O)c2ccc([O-])c(O)c2)n1 ZINC001170316899 837300957 /nfs/dbraw/zinc/30/09/57/837300957.db2.gz UPIDAAPJXOQHQD-UHFFFAOYSA-N -2 1 289.247 0.881 20 10 CCCDML