smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1cccc(C)c1C ZINC000021952126 171339945 /nfs/dbraw/zinc/33/99/45/171339945.db2.gz USUUYGQOIPZCER-CMDGGOBGSA-N -1 0 269.344 3.809 40 10 CHCBRM O=C1c2oc3cc([O-])c(Cl)cc3c2C(=O)c2ccccc21 ZINC000001629392 567839677 /nfs/dbraw/zinc/83/96/77/567839677.db2.gz MELMDXKYKAAXAZ-UHFFFAOYSA-N -1 0 298.681 3.567 40 10 CHCBRM COC(=O)c1sc(SCC(C)C)c(Cl)c1[O-] ZINC000096510988 567897874 /nfs/dbraw/zinc/89/78/74/567897874.db2.gz UCIRQGJPTWOVMU-UHFFFAOYSA-N -1 0 280.798 3.642 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(F)c(Cl)c1 ZINC000020429634 256809358 /nfs/dbraw/zinc/80/93/58/256809358.db2.gz JKDODJVPALSDFY-UHFFFAOYSA-N -1 0 267.687 3.585 40 10 CHCBRM O=C([O-])C1=C(c2ccccc2)Nc2ccccc2S1 ZINC000218890094 567189990 /nfs/dbraw/zinc/18/99/90/567189990.db2.gz HIXUHIGTIVRMHK-UHFFFAOYSA-N -1 0 269.325 3.658 40 10 CHCBRM O=C([O-])c1cccc(NCc2ccc(N3CCCC3)cc2)c1 ZINC000076273256 567890341 /nfs/dbraw/zinc/89/03/41/567890341.db2.gz BNQDQNAHPBVFDU-UHFFFAOYSA-N -1 0 296.370 3.597 40 10 CHCBRM Cc1cc2c(N)c(C(=O)[O-])sc2nc1-c1ccccc1 ZINC000013575464 170564765 /nfs/dbraw/zinc/56/47/65/170564765.db2.gz NCYUCTZFZDRBQR-UHFFFAOYSA-N -1 0 284.340 3.552 40 10 CHCBRM CC1=CC([O-])=CC(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000104041767 567915759 /nfs/dbraw/zinc/91/57/59/567915759.db2.gz XDOOUKIUNUWEFT-PFONDFGASA-N -1 0 273.248 3.730 40 10 CHCBRM CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@H](C)C(=O)[O-] ZINC000260722717 328055029 /nfs/dbraw/zinc/05/50/29/328055029.db2.gz RWGNQEMECDRHFX-VXGBXAGGSA-N -1 0 291.391 3.651 40 10 CHCBRM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21 ZINC000004697084 136394228 /nfs/dbraw/zinc/39/42/28/136394228.db2.gz IMJRVLOUNFCYRI-NEBZKDRISA-N -1 0 293.366 3.538 40 10 CHCBRM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(C)c(C)c1 ZINC000021952503 171340137 /nfs/dbraw/zinc/34/01/37/171340137.db2.gz VAGGIKSVCMQVHC-SOFGYWHQSA-N -1 0 269.344 3.809 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1cccc(Cl)c1C ZINC000019987950 567880572 /nfs/dbraw/zinc/88/05/72/567880572.db2.gz VRTRUQFGZDIFSK-UHFFFAOYSA-N -1 0 263.724 3.754 40 10 CHCBRM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@@H]21 ZINC000001030925 570323905 /nfs/dbraw/zinc/32/39/05/570323905.db2.gz IMJRVLOUNFCYRI-CUFDPUGPSA-N -1 0 293.366 3.538 40 10 CHCBRM COc1ccccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000017024925 567874649 /nfs/dbraw/zinc/87/46/49/567874649.db2.gz QNNHJQIDIIIMHV-NXVVXOECSA-N -1 0 272.260 3.514 40 10 CHCBRM O=[N+]([O-])c1c([O-])c(O)c2ccccc2c1Nc1ccccc1 ZINC000035375818 172161698 /nfs/dbraw/zinc/16/16/98/172161698.db2.gz PKEWTEZULMXMKS-UHFFFAOYSA-N -1 0 296.282 3.903 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(Cl)cc1C ZINC000019231236 567877291 /nfs/dbraw/zinc/87/72/91/567877291.db2.gz CJNAOZXFQMAQKU-UHFFFAOYSA-N -1 0 263.724 3.754 40 10 CHCBRM COC1=CC(=NNc2ccccc2C(=O)[O-])C=CC1=O ZINC000016977197 570225447 /nfs/dbraw/zinc/22/54/47/570225447.db2.gz CZGWCKMLZNHPDG-NXVVXOECSA-N -1 0 272.260 3.514 40 10 CHCBRM COc1ccccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000004771358 170014847 /nfs/dbraw/zinc/01/48/47/170014847.db2.gz QNNHJQIDIIIMHV-FOCLMDBBSA-N -1 0 272.260 3.514 40 10 CHCBRM CC(=C1SC(=S)N=C1[O-])c1ccc2ccccc2c1 ZINC000005411660 170095995 /nfs/dbraw/zinc/09/59/95/170095995.db2.gz IKASVUZEIWWJLM-LCYFTJDESA-N -1 0 285.393 3.719 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C)c(Cl)c1 ZINC000040162401 174196697 /nfs/dbraw/zinc/19/66/97/174196697.db2.gz NJRMMZJETQMHOP-UHFFFAOYSA-N -1 0 263.724 3.754 40 10 CHCBRM CN(/N=N/c1ccccc1C(=O)[O-])C1CCCCC1 ZINC000001702176 570383905 /nfs/dbraw/zinc/38/39/05/570383905.db2.gz FPKJRBVFBANSRV-FOCLMDBBSA-N -1 0 261.325 3.648 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(OC(C)C)cc1 ZINC000020472689 171215581 /nfs/dbraw/zinc/21/55/81/171215581.db2.gz KBUVJDGOTQRUHH-UHFFFAOYSA-N -1 0 273.332 3.580 40 10 CHCBRM COc1ccc(NN=C2C=C(C)C(=O)C(C(=O)[O-])=C2)cc1 ZINC000070461954 566866230 /nfs/dbraw/zinc/86/62/30/566866230.db2.gz JDBOAVKVFNUNPF-WUKNDPDISA-N -1 0 286.287 3.823 40 10 CHCBRM COc1cccc(NN=C2C=C(C)C(=O)C(C(=O)[O-])=C2)c1 ZINC000070461953 566864525 /nfs/dbraw/zinc/86/45/25/566864525.db2.gz GKKDMUJYERPYGW-WUKNDPDISA-N -1 0 286.287 3.823 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccccc1OC(C)C ZINC000057569196 567894894 /nfs/dbraw/zinc/89/48/94/567894894.db2.gz DDAGJSUAFJDKKO-UHFFFAOYSA-N -1 0 273.332 3.580 40 10 CHCBRM CCOc1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1 ZINC000004683278 570216012 /nfs/dbraw/zinc/21/60/12/570216012.db2.gz APOLXKZIQQVCGK-WUKNDPDISA-N -1 0 286.287 3.905 40 10 CHCBRM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1ccc(C)cc1C ZINC000021951672 256810186 /nfs/dbraw/zinc/81/01/86/256810186.db2.gz KNGNZWJNPGNYAO-SOFGYWHQSA-N -1 0 269.344 3.809 40 10 CHCBRM CCc1ccc2ncc3c([O-])c(C(=O)OC)sc3c2c1 ZINC000062719701 524060738 /nfs/dbraw/zinc/06/07/38/524060738.db2.gz LHQUYOFBOFFONC-UHFFFAOYSA-N -1 0 287.340 3.504 40 10 CHCBRM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21 ZINC000004697083 136394303 /nfs/dbraw/zinc/39/43/03/136394303.db2.gz IMJRVLOUNFCYRI-IKARSPCKSA-N -1 0 293.366 3.538 40 10 CHCBRM O=C([O-])c1ccc(NCc2c(O)ccc3ccccc32)cc1 ZINC000001679483 566997161 /nfs/dbraw/zinc/99/71/61/566997161.db2.gz YDAPCHXTJWRWQI-UHFFFAOYSA-N -1 0 293.322 3.856 40 10 CHCBRM Cc1c(N=Nc2ccccc2)c(=O)[n-]n1-c1ccccc1 ZINC000016980187 570225950 /nfs/dbraw/zinc/22/59/50/570225950.db2.gz JTQLRUKDOAKGDM-ZCXUNETKSA-N -1 0 278.315 3.889 40 10 CHCBRM Cc1ccc(C)n1-c1ccccc1S[C@@H](C)C(=O)[O-] ZINC000008701914 170347220 /nfs/dbraw/zinc/34/72/20/170347220.db2.gz JQEGOLLLRGKRIF-LBPRGKRZSA-N -1 0 275.373 3.659 40 10 CHCBRM Cc1[n-]n(-c2ccccc2C)c(=O)c1N=Nc1ccccc1 ZINC000100529946 567936747 /nfs/dbraw/zinc/93/67/47/567936747.db2.gz BZZJXXYKSWJVDS-VRTBNJGNSA-N -1 0 292.342 3.870 40 10 CHCBRM Cc1ccc(C)n1-c1ccccc1S[C@H](C)C(=O)[O-] ZINC000008701915 170347088 /nfs/dbraw/zinc/34/70/88/170347088.db2.gz JQEGOLLLRGKRIF-GFCCVEGCSA-N -1 0 275.373 3.659 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(Cl)cc1F ZINC000021952809 171340402 /nfs/dbraw/zinc/34/04/02/171340402.db2.gz QMRWIOJDZNKAGL-UHFFFAOYSA-N -1 0 267.687 3.585 40 10 CHCBRM CCOc1ccc2c(c1)C(C)=CC(C)(C)N2[C@H](C)C(=O)[O-] ZINC000260717200 328054709 /nfs/dbraw/zinc/05/47/09/328054709.db2.gz IVRQVQGYXIYUES-GFCCVEGCSA-N -1 0 289.375 3.560 40 10 CHCBRM Oc1cc(-c2ccccc2)cc(Br)c1O ZINC000001621375 567839580 /nfs/dbraw/zinc/83/95/80/567839580.db2.gz IDRFBHPODIGDRZ-UHFFFAOYSA-N -1 0 265.106 3.527 40 10 CHCBRM COc1cccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)c1 ZINC000070461952 175943437 /nfs/dbraw/zinc/94/34/37/175943437.db2.gz VFZJUQCTRMTTJB-FOCLMDBBSA-N -1 0 272.260 3.514 40 10 CHCBRM CCOc1ccccc1NN=C1C=CC(=O)C(C(=O)[O-])=C1 ZINC000070461951 566866198 /nfs/dbraw/zinc/86/61/98/566866198.db2.gz TYWFKJZEPCAYIG-WUKNDPDISA-N -1 0 286.287 3.905 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1cccc2ccccc21 ZINC000001610571 567937339 /nfs/dbraw/zinc/93/73/39/567937339.db2.gz CKCQDAXSKFNASS-UHFFFAOYSA-N -1 0 265.312 3.946 40 10 CHCBRM O=C([O-])[C@@H]1Nc2c(Cl)c(Cl)ccc2[C@@H]2C=CC[C@@H]21 ZINC000058850628 567956262 /nfs/dbraw/zinc/95/62/62/567956262.db2.gz RXJCVYQYFNNXFL-KEHGIVTQSA-N -1 0 284.142 3.532 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccccc1C(F)(F)F ZINC000021805695 171327569 /nfs/dbraw/zinc/32/75/69/171327569.db2.gz SRSICUBFXFRVPB-UHFFFAOYSA-N -1 0 283.249 3.811 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1cc(Cl)ccc1C ZINC000040162400 174196703 /nfs/dbraw/zinc/19/67/03/174196703.db2.gz DKADMWVSFCLILL-UHFFFAOYSA-N -1 0 263.724 3.754 40 10 CHCBRM Cc1cc(CCC(=O)[O-])c(C)n1-c1cccc(C)c1C ZINC000057566564 567895203 /nfs/dbraw/zinc/89/52/03/567895203.db2.gz JOJXQGMFTRIUAK-UHFFFAOYSA-N -1 0 271.360 3.728 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccccc1C(C)C ZINC000021517923 171313966 /nfs/dbraw/zinc/31/39/66/171313966.db2.gz ZXNWMCNCUKIPMN-UHFFFAOYSA-N -1 0 257.333 3.916 40 10 CHCBRM Cc1ccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)cc1 ZINC000034764836 171866286 /nfs/dbraw/zinc/86/62/86/171866286.db2.gz QSDANLDUCCMGSN-FOCLMDBBSA-N -1 0 256.261 3.814 40 10 CHCBRM O=C([O-])C1=CC(=NNc2ccc(F)cc2)C=CC1=O ZINC000070461939 175943221 /nfs/dbraw/zinc/94/32/21/175943221.db2.gz GZQBTELRLSWHCY-FOCLMDBBSA-N -1 0 260.224 3.645 40 10 CHCBRM O=C([O-])C1=CC(=NNc2ccccc2F)C=CC1=O ZINC000070461931 175943275 /nfs/dbraw/zinc/94/32/75/175943275.db2.gz PZJCTFZHLYMKNZ-FOCLMDBBSA-N -1 0 260.224 3.645 40 10 CHCBRM CC1=CC(=NNc2ccccc2F)C=C(C(=O)[O-])C1=O ZINC000070461932 566865480 /nfs/dbraw/zinc/86/54/80/566865480.db2.gz LAZBZTSKBYEJQH-WUKNDPDISA-N -1 0 274.251 3.953 40 10 CHCBRM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1N=Nc1ccccc1 ZINC000100529955 567936802 /nfs/dbraw/zinc/93/68/02/567936802.db2.gz DIQFUYYHJYASOD-VRTBNJGNSA-N -1 0 292.342 3.870 40 10 CHCBRM Cc1[n-]n(-c2ccccc2C)c(=O)c1N=Nc1ccccc1 ZINC000100529951 567936818 /nfs/dbraw/zinc/93/68/18/567936818.db2.gz BZZJXXYKSWJVDS-RUNIHZNKSA-N -1 0 292.342 3.870 40 10 CHCBRM CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@@H](C)C(=O)[O-] ZINC000223829361 570313330 /nfs/dbraw/zinc/31/33/30/570313330.db2.gz RWGNQEMECDRHFX-RYUDHWBXSA-N -1 0 291.391 3.651 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C(F)(F)F)cc1 ZINC000020559114 171251042 /nfs/dbraw/zinc/25/10/42/171251042.db2.gz LVAKCYJWXASSHB-UHFFFAOYSA-N -1 0 283.249 3.811 40 10 CHCBRM CCc1cccc(C)c1-n1c(C)cc(C(=O)[O-])c1C ZINC000021813228 171330614 /nfs/dbraw/zinc/33/06/14/171330614.db2.gz BKAVVTWLZSEAGK-UHFFFAOYSA-N -1 0 257.333 3.663 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(C)cc1Cl ZINC000021952284 171339933 /nfs/dbraw/zinc/33/99/33/171339933.db2.gz MOSFRSRIKNGYOX-UHFFFAOYSA-N -1 0 263.724 3.754 40 10 CHCBRM CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@@H](C)C(=O)[O-] ZINC000223829430 136584673 /nfs/dbraw/zinc/58/46/73/136584673.db2.gz RWGNQEMECDRHFX-NEPJUHHUSA-N -1 0 291.391 3.651 40 10 CHCBRM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21 ZINC000004697081 136394230 /nfs/dbraw/zinc/39/42/30/136394230.db2.gz IMJRVLOUNFCYRI-GBOPCIDUSA-N -1 0 293.366 3.538 40 10 CHCBRM Cc1cc(CCC(=O)[O-])c(C)n1-c1ccc(C)cc1C ZINC000019949585 567880202 /nfs/dbraw/zinc/88/02/02/567880202.db2.gz MDGURNUHARRGCU-UHFFFAOYSA-N -1 0 271.360 3.728 40 10 CHCBRM Cc1cc(C(=O)[O-])c(C)n1-c1ccc(Cl)c(C)c1 ZINC000223702256 567950213 /nfs/dbraw/zinc/95/02/13/567950213.db2.gz UJACMLJOGASCOB-UHFFFAOYSA-N -1 0 263.724 3.754 40 10 CHCBRM O=C([O-])c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21 ZINC000004697082 136394256 /nfs/dbraw/zinc/39/42/56/136394256.db2.gz IMJRVLOUNFCYRI-UXOAXIEHSA-N -1 0 293.366 3.538 40 10 CHCBRM CC(=C1SC(=S)N=C1[O-])c1ccc2ccccc2c1 ZINC000001701097 169745106 /nfs/dbraw/zinc/74/51/06/169745106.db2.gz IKASVUZEIWWJLM-UKTHLTGXSA-N -1 0 285.393 3.719 40 10 CHCBRM Cc1cc(/C=C/C(=O)[O-])c(C)n1-c1cc(C)ccc1C ZINC000021951297 256810066 /nfs/dbraw/zinc/81/00/66/256810066.db2.gz AAZKSZULFYEJRC-BQYQJAHWSA-N -1 0 269.344 3.809 40 10 CHCBRM O=C([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21 ZINC000222386202 566831320 /nfs/dbraw/zinc/83/13/20/566831320.db2.gz IMJRVLOUNFCYRI-AYRXBEOTSA-N -1 0 293.366 3.538 40 10 CHCBRM Cc1cccc(NN=C2C=CC(=O)C(C(=O)[O-])=C2)c1 ZINC000070461630 566864835 /nfs/dbraw/zinc/86/48/35/566864835.db2.gz MEXNGKZQTAGDCC-FOCLMDBBSA-N -1 0 256.261 3.814 40 10 CHCBRM CCN1c2ccccc2Oc2cc(C(=O)[O-])ccc21 ZINC000026460967 566944232 /nfs/dbraw/zinc/94/42/32/566944232.db2.gz RZOWFQPDIMCQNQ-UHFFFAOYSA-N -1 0 255.273 3.649 40 10 CHCBRM CCOc1ccc(-n2c(C)cc(CCC(=O)[O-])c2C)cc1 ZINC000019949638 567880252 /nfs/dbraw/zinc/88/02/52/567880252.db2.gz KSUHGFJXQLSTSS-UHFFFAOYSA-N -1 0 287.359 3.510 40 10 CHCBRM COc1ccccc1NN=C1C=C(C)C(=O)C(C(=O)[O-])=C1 ZINC000070461949 566866107 /nfs/dbraw/zinc/86/61/07/566866107.db2.gz YSVITNBZQMLASS-WUKNDPDISA-N -1 0 286.287 3.823 40 10 CHCBRM Cc1cc(CCC(=O)[O-])c(C)n1-c1c(C)cccc1C ZINC000057566561 567895138 /nfs/dbraw/zinc/89/51/38/567895138.db2.gz WKALFKJHQXABRK-UHFFFAOYSA-N -1 0 271.360 3.728 40 10 CHCBRM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1N=Nc1ccccc1 ZINC000100529959 567936799 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