smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O/N=C/C(Cl)=C/c1ccccc1 159915 342929725 /nfs/dbraw/zinc/92/97/25/342929725.db2.gz PJQVZKMPNJAPOM-STGKXFFCSA-N -1 0 181.622 2.726 40 30 AFEBRM Cc1c(C)c(C)c2c(c1C)C/C2=N/O 17014899 343045606 /nfs/dbraw/zinc/04/56/06/343045606.db2.gz NWACZYDHOBNPSN-QBFSEMIESA-N -1 0 189.258 2.655 40 30 AFEBRM C/N=C\c1c(O)ccc2ccccc12 12495130 166071359 /nfs/dbraw/zinc/07/13/59/166071359.db2.gz YLXTWYXVORBYHH-JYRVWZFOSA-N -1 0 185.226 2.594 40 30 AFEBRM C=C(C)CC[C@H](C(=O)[O-])C(C)C 83261957 166117540 /nfs/dbraw/zinc/11/75/40/166117540.db2.gz NVOBEWKGWWJTOA-VIFPVBQESA-N -1 0 170.252 2.700 40 30 AFEBRM C=C(C)CC[C@@H](C(=O)[O-])C(C)C 83261947 166117941 /nfs/dbraw/zinc/11/79/41/166117941.db2.gz NVOBEWKGWWJTOA-SECBINFHSA-N -1 0 170.252 2.700 40 30 AFEBRM C=C(F)CCCCCC(=O)[O-] 39074271 166140070 /nfs/dbraw/zinc/14/00/70/166140070.db2.gz KHTPRWGUPVDYDP-UHFFFAOYSA-N -1 0 160.188 2.505 40 30 AFEBRM C=CCOCc1ccc([S-])cc1F 95738843 166195580 /nfs/dbraw/zinc/19/55/80/166195580.db2.gz MBGZEDRMKQXYPP-UHFFFAOYSA-N -1 0 198.262 2.817 40 30 AFEBRM C=CCOCc1cc(F)ccc1[S-] 95738856 166195938 /nfs/dbraw/zinc/19/59/38/166195938.db2.gz BMQYZLBOMVZOBP-UHFFFAOYSA-N -1 0 198.262 2.817 40 30 AFEBRM CCCCCCCC[C@@H](C#N)C(=O)[O-] 3033115 166850378 /nfs/dbraw/zinc/85/03/78/166850378.db2.gz WEHDENOCYBOHHJ-JTQLQIEISA-N -1 0 197.278 2.961 40 30 AFEBRM CSC(=S)[N-]c1ccc(N)cc1 68604381 168297363 /nfs/dbraw/zinc/29/73/63/168297363.db2.gz PQXXDVFTBAXGGS-UHFFFAOYSA-N -1 0 198.316 2.549 40 30 AFEBRM Fc1ccc([N-]C(=S)[S-])cc1 6535880 169083210 /nfs/dbraw/zinc/08/32/10/169083210.db2.gz NESJBMWMWJLKGI-UHFFFAOYSA-N -1 0 187.264 2.673 40 30 AFEBRM N#Cc1cc(Cl)cc(Cl)c1[O-] 2581334 169116458 /nfs/dbraw/zinc/11/64/58/169116458.db2.gz ZTQVCIUXSLXAPV-UHFFFAOYSA-N -1 0 188.013 2.571 40 30 AFEBRM [O-]/N=C\c1cccc(C(F)(F)F)c1 100417040 169315123 /nfs/dbraw/zinc/31/51/23/169315123.db2.gz GIONPAPDKZQLTK-XGICHPGQSA-N -1 0 189.136 2.514 40 30 AFEBRM O=C1C=C([O-])CC2(CCCCC2)C1 3888394 171010314 /nfs/dbraw/zinc/01/03/14/171010314.db2.gz QLXXMQIQECQMEO-UHFFFAOYSA-N -1 0 180.247 2.742 40 30 AFEBRM [O-]/N=C(\Cl)c1cccc(Cl)c1 91691904 171134681 /nfs/dbraw/zinc/13/46/81/171134681.db2.gz WQWDKLMCIBTGKV-YFHOEESVSA-N -1 0 190.029 2.715 40 30 AFEBRM C/C=C/C(=O)c1cc(Cl)ccc1[O-] 100815109 171145330 /nfs/dbraw/zinc/14/53/30/171145330.db2.gz REDXFVCPODGDOV-NSCUHMNNSA-N -1 0 196.633 2.804 40 30 AFEBRM [O-]N=C(Cl)c1ccc(Cl)cc1 245239499 171187547 /nfs/dbraw/zinc/18/75/47/171187547.db2.gz JPBNMRDGFBFKLT-UHFFFAOYSA-N -1 0 190.029 2.715 40 30 AFEBRM O=C1C=Cc2cccc3ccc(O)c1c23 1670914 171207619 /nfs/dbraw/zinc/20/76/19/171207619.db2.gz HOVGVQXNLIMLNN-UHFFFAOYSA-N -1 0 196.205 2.755 40 30 AFEBRM CC/C=C(/C)[C@@](C#N)(C(=O)[O-])C(C)C 1710298 342961209 /nfs/dbraw/zinc/96/12/09/342961209.db2.gz WLHIEIPSYVPTJR-WDDYJBPVSA-N -1 0 195.262 2.593 40 30 AFEBRM CC/C=C(\C)[C@](C#N)(C(=O)[O-])C(C)C 1710295 342961259 /nfs/dbraw/zinc/96/12/59/342961259.db2.gz WLHIEIPSYVPTJR-OALRPVAKSA-N -1 0 195.262 2.593 40 30 AFEBRM CC/C=C(\C)[C@@](C#N)(C(=O)[O-])C(C)C 1710297 342961370 /nfs/dbraw/zinc/96/13/70/342961370.db2.gz WLHIEIPSYVPTJR-LAHYYIKRSA-N -1 0 195.262 2.593 40 30 AFEBRM CC/C=C(/C)[C@](C#N)(C(=O)[O-])C(C)C 1710296 342961425 /nfs/dbraw/zinc/96/14/25/342961425.db2.gz WLHIEIPSYVPTJR-DHHDDZJSSA-N -1 0 195.262 2.593 40 30 AFEBRM CCCCC[C@@H](CCC#N)C(=O)[O-] 3033123 342980386 /nfs/dbraw/zinc/98/03/86/342980386.db2.gz ITHZUEVFEQNQNZ-VIFPVBQESA-N -1 0 183.251 2.571 40 30 biogenic,in-vitro AFEBRM CCCCC[C@H](CCC#N)C(=O)[O-] 3033124 342980394 /nfs/dbraw/zinc/98/03/94/342980394.db2.gz ITHZUEVFEQNQNZ-SECBINFHSA-N -1 0 183.251 2.571 40 30 biogenic,in-vitro AFEBRM CCCCCCCC[C@H](C#N)C(=O)[O-] 3033117 342980403 /nfs/dbraw/zinc/98/04/03/342980403.db2.gz WEHDENOCYBOHHJ-SNVBAGLBSA-N -1 0 197.278 2.961 40 30 AFEBRM CCCCCC/C=C\CC(=O)[O-] 78206075 343582165 /nfs/dbraw/zinc/58/21/65/343582165.db2.gz CPVUNKGURQKKKX-FPLPWBNLSA-N -1 0 170.252 2.988 40 30 endogenous,in-man AFEBRM CC(=O)C=C([O-])c1ccc(Cl)cc1 101002666 343721586 /nfs/dbraw/zinc/72/15/86/343721586.db2.gz QDYDFLYIRMEZAB-POHAHGRESA-N -1 0 196.633 2.828 40 30 AFEBRM CCCCCCCSCC(=O)[O-] 100998641 343721595 /nfs/dbraw/zinc/72/15/95/343721595.db2.gz HOHJYANFBPTPHM-UHFFFAOYSA-N -1 0 190.308 2.775 40 30 AFEBRM C=C[C@](C)(CC(C)(C)C)C(=O)[O-] 5379606 351342367 /nfs/dbraw/zinc/34/23/67/351342367.db2.gz DSBUJPCQFBFFRR-SNVBAGLBSA-N -1 0 170.252 2.700 40 30 AFEBRM C=C[C@@](C)(CC(C)(C)C)C(=O)[O-] 5379607 351342672 /nfs/dbraw/zinc/34/26/72/351342672.db2.gz DSBUJPCQFBFFRR-JTQLQIEISA-N -1 0 170.252 2.700 40 30 AFEBRM CC(=O)c1cc(N=[N+]=[N-])ccc1O 225782385 351799731 /nfs/dbraw/zinc/79/97/31/351799731.db2.gz KAGPMGRBQNDVOO-UHFFFAOYSA-N -1 0 177.163 2.537 40 30 AFEBRM [O-]N=Cc1cccc(C(F)(F)F)c1 242495529 351827308 /nfs/dbraw/zinc/82/73/08/351827308.db2.gz GIONPAPDKZQLTK-UHFFFAOYSA-N -1 0 189.136 2.514 40 30 AFEBRM [O-]N=Cc1ccc(C(F)(F)F)cc1 252470020 351838485 /nfs/dbraw/zinc/83/84/85/351838485.db2.gz MNDYDYTXPOFXLS-UHFFFAOYSA-N -1 0 189.136 2.514 40 30 AFEBRM