smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(/C=C/c2ccc3ccc(Cl)cc3n2)cc1 ZINC000023611215 329260173 /nfs/dbraw/zinc/26/01/73/329260173.db2.gz NSTABVXDYWHKOP-LREOWRDNSA-N -1 3 281.742 4.764 20 0 CJADHM [O-]c1ccccc1-c1nc(C2CCCCC2)cs1 ZINC000042410688 328767724 /nfs/dbraw/zinc/76/77/24/328767724.db2.gz SJMQSIOQDHLSEL-UHFFFAOYSA-N -1 3 259.374 4.563 20 0 CJADHM CCc1sc(-c2ccccc2[O-])nc1-c1ccccc1 ZINC000048785572 328322236 /nfs/dbraw/zinc/32/22/36/328322236.db2.gz YDYADBPMIGAKBU-UHFFFAOYSA-N -1 3 281.380 4.745 20 0 CJADHM Cc1ccc(-c2csc(-c3ccccc3[O-])n2)cc1C ZINC000048785576 328322175 /nfs/dbraw/zinc/32/21/75/328322175.db2.gz PCRFGYYAXNGJTN-UHFFFAOYSA-N -1 3 281.380 4.800 20 0 CJADHM CCc1ccc(-c2csc(-c3ccccc3[O-])n2)cc1 ZINC000048785584 328322321 /nfs/dbraw/zinc/32/23/21/328322321.db2.gz ADDRUKAUVMZBRV-UHFFFAOYSA-N -1 3 281.380 4.745 20 0 CJADHM [O-]c1ccccc1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000048785588 328322372 /nfs/dbraw/zinc/32/23/72/328322372.db2.gz BRCDKVDBXHYTHP-UHFFFAOYSA-N -1 3 287.771 4.836 20 0 CJADHM Cc1sc(-c2ccccc2[O-])nc1-c1ccc(F)cc1 ZINC000048785610 328322367 /nfs/dbraw/zinc/32/23/67/328322367.db2.gz DWWYRABJLIYLPM-UHFFFAOYSA-N -1 3 285.343 4.630 20 0 CJADHM Cc1ccc(-c2csc(-c3ccccc3[O-])n2)c(C)c1 ZINC000048785626 328322311 /nfs/dbraw/zinc/32/23/11/328322311.db2.gz BGSHEPCTBFWMHV-UHFFFAOYSA-N -1 3 281.380 4.800 20 0 CJADHM Cc1ccc(C)c(-c2csc(-c3ccccc3[O-])n2)c1 ZINC000048785646 328322245 /nfs/dbraw/zinc/32/22/45/328322245.db2.gz FBLRFHJMOCXCEX-UHFFFAOYSA-N -1 3 281.380 4.800 20 0 CJADHM [O-]c1ccccc1-c1nc(-c2cccc(Cl)c2)cs1 ZINC000048785659 328322148 /nfs/dbraw/zinc/32/21/48/328322148.db2.gz BBPHBKXOTRXYRC-UHFFFAOYSA-N -1 3 287.771 4.836 20 0 CJADHM CCOc1ccc(-c2csc(-c3ccccc3[O-])n2)cc1 ZINC000048785663 328322239 /nfs/dbraw/zinc/32/22/39/328322239.db2.gz TZLPANMBYPFRDR-UHFFFAOYSA-N -1 3 297.379 4.581 20 0 CJADHM CSc1ccc(-c2csc(-c3ccccc3[O-])n2)cc1 ZINC000110797354 328319442 /nfs/dbraw/zinc/31/94/42/328319442.db2.gz CEYMDAOPKIQGLX-UHFFFAOYSA-N -1 3 299.420 4.905 20 0 CJADHM [O-]c1ccccc1-c1nc(-c2ccc3c(c2)CCC3)cs1 ZINC000110797357 328319483 /nfs/dbraw/zinc/31/94/83/328319483.db2.gz NVCQYOGHOFTOQD-UHFFFAOYSA-N -1 3 293.391 4.671 20 0 CJADHM C[C@H](NCc1cc([O-])cc(F)c1)c1ccc2ccccc2c1 ZINC000185447653 333140764 /nfs/dbraw/zinc/14/07/64/333140764.db2.gz BGJSMNCNBNYFBH-ZDUSSCGKSA-N -1 3 295.357 4.535 20 0 CJADHM C[C@H](NCc1cc(O)cc(F)c1)c1ccc2ccccc2c1 ZINC000185447653 333140763 /nfs/dbraw/zinc/14/07/63/333140763.db2.gz BGJSMNCNBNYFBH-ZDUSSCGKSA-N -1 3 295.357 4.535 20 0 CJADHM C[C@@H](NCc1cc([O-])cc(F)c1)c1ccc2ccccc2c1 ZINC000185447670 333140806 /nfs/dbraw/zinc/14/08/06/333140806.db2.gz BGJSMNCNBNYFBH-CYBMUJFWSA-N -1 3 295.357 4.535 20 0 CJADHM C[C@@H](NCc1cc(O)cc(F)c1)c1ccc2ccccc2c1 ZINC000185447670 333140804 /nfs/dbraw/zinc/14/08/04/333140804.db2.gz BGJSMNCNBNYFBH-CYBMUJFWSA-N -1 3 295.357 4.535 20 0 CJADHM CCC(CC)c1cc(C(=O)[N-]c2ccsc2Cl)on1 ZINC000187850502 263272452 /nfs/dbraw/zinc/27/24/52/263272452.db2.gz JTRCYOHFHNBBSL-UHFFFAOYSA-N -1 3 298.795 4.545 20 0 CJADHM CC(C)Sc1ccccc1[N-]C(=O)c1ccoc1Cl ZINC000192340641 333234443 /nfs/dbraw/zinc/23/44/43/333234443.db2.gz QKWUJNLRKJEVKG-UHFFFAOYSA-N -1 3 295.791 4.686 20 0 CJADHM CC(C)c1ccc([C@@H](C)NCc2cc([O-])cc(F)c2)cc1 ZINC000223098800 333204451 /nfs/dbraw/zinc/20/44/51/333204451.db2.gz PMLAMLPASHBPER-CYBMUJFWSA-N -1 3 287.378 4.506 20 0 CJADHM CC(C)c1ccc([C@H](C)NCc2cc([O-])cc(F)c2)cc1 ZINC000223098854 333204483 /nfs/dbraw/zinc/20/44/83/333204483.db2.gz PMLAMLPASHBPER-ZDUSSCGKSA-N -1 3 287.378 4.506 20 0 CJADHM CC[C@H](NCc1cccc([O-])c1Cl)c1ccc(C)cc1 ZINC000328376237 333531761 /nfs/dbraw/zinc/53/17/61/333531761.db2.gz RANBTQPPNGTSSL-HNNXBMFYSA-N -1 3 289.806 4.595 20 0 CJADHM C[C@@H](NCc1cccc([O-])c1Cl)c1ccc(Cl)cc1 ZINC000328442105 333532904 /nfs/dbraw/zinc/53/29/04/333532904.db2.gz FDLRQEHSZQVNSU-SNVBAGLBSA-N -1 3 296.197 4.550 20 0 CJADHM C[C@@H](NCc1cccc([O-])c1Cl)c1cccc(Cl)c1 ZINC000328500523 333533525 /nfs/dbraw/zinc/53/35/25/333533525.db2.gz XBEOQLJTZAFALH-SNVBAGLBSA-N -1 3 296.197 4.550 20 0 CJADHM CSc1cccc(C)c1[N-]C(=O)c1sccc1Cl ZINC000334926177 225366418 /nfs/dbraw/zinc/36/64/18/225366418.db2.gz WDFPTNHWJGAXBZ-UHFFFAOYSA-N -1 3 297.832 4.684 20 0 CJADHM CC(C)c1ccoc1C(=O)[N-]c1c(F)cc(Cl)cc1F ZINC000335960120 528211199 /nfs/dbraw/zinc/21/11/99/528211199.db2.gz WBZRDYOOAJZIEF-UHFFFAOYSA-N -1 3 299.704 4.587 20 0 CJADHM CCC[C@H](NCc1cccc([O-])c1Cl)c1ccccc1 ZINC000381412740 336061933 /nfs/dbraw/zinc/06/19/33/336061933.db2.gz QNWQFAAKIXWQBI-HNNXBMFYSA-N -1 3 289.806 4.677 20 0 CJADHM CCC[C@@H](NCc1cccc([O-])c1Cl)c1ccccc1 ZINC000381412752 336062042 /nfs/dbraw/zinc/06/20/42/336062042.db2.gz QNWQFAAKIXWQBI-OAHLLOKOSA-N -1 3 289.806 4.677 20 0 CJADHM CCCc1cc(=O)[n-]c(C(=CC=Cc2ccccc2)CC)n1 ZINC000435334448 330652950 /nfs/dbraw/zinc/65/29/50/330652950.db2.gz BHHKSJJJFCEZKM-LYWNWSGZSA-N -1 3 294.398 4.642 20 0 CJADHM CCCc1cc(=O)[n-]c(C(=CC=Cc2ccccc2)CC)n1 ZINC000435334449 330652940 /nfs/dbraw/zinc/65/29/40/330652940.db2.gz BHHKSJJJFCEZKM-UEVLXMDPSA-N -1 3 294.398 4.642 20 0 CJADHM Cc1ccc(-c2nc3ccccc3c(C)c2C)c([O-])c1 ZINC000436952574 330689775 /nfs/dbraw/zinc/68/97/75/330689775.db2.gz XXTYWTGGVLVCGR-UHFFFAOYSA-N -1 3 263.340 4.533 20 0 CJADHM Cc1nc(-c2ccccc2[O-])sc1Cc1ccccc1F ZINC000436980004 330690195 /nfs/dbraw/zinc/69/01/95/330690195.db2.gz LZUIVRYWPIWNBR-UHFFFAOYSA-N -1 3 299.370 4.554 20 0 CJADHM [O-]c1ccccc1-c1nc(C2(c3ccccc3)CC2)cs1 ZINC000437000311 330690576 /nfs/dbraw/zinc/69/05/76/330690576.db2.gz TYGPMBUIJWXLLX-UHFFFAOYSA-N -1 3 293.391 4.596 20 0 CJADHM CCc1cnccc1[C@@H](C)[C@H](C)c1ccc(F)c(F)c1[O-] ZINC000443096389 330794732 /nfs/dbraw/zinc/79/47/32/330794732.db2.gz UGANUXRKNRMORV-QWRGUYRKSA-N -1 3 291.341 4.535 20 0 CJADHM CSc1ccc(Cl)cc1NCc1cc([O-])cc(F)c1 ZINC000472040746 331526747 /nfs/dbraw/zinc/52/67/47/331526747.db2.gz IKFRQQOKVKOGPD-UHFFFAOYSA-N -1 3 297.782 4.519 20 0 CJADHM CC(C)Sc1ccccc1NCc1cc([O-])cc(F)c1 ZINC000472061231 331528040 /nfs/dbraw/zinc/52/80/40/331528040.db2.gz AULLNISSMAGTBG-UHFFFAOYSA-N -1 3 291.391 4.644 20 0 CJADHM CCSc1cccc(F)c1[N-]C(=O)c1sccc1C ZINC000484924521 331907300 /nfs/dbraw/zinc/90/73/00/331907300.db2.gz IDMMYQZZVVNONI-UHFFFAOYSA-N -1 3 295.404 4.560 20 0 CJADHM CCSc1cccc(F)c1[N-]C(=O)c1ccc(C)s1 ZINC000484940873 331907782 /nfs/dbraw/zinc/90/77/82/331907782.db2.gz SQWHUQZONUSIMZ-UHFFFAOYSA-N -1 3 295.404 4.560 20 0 CJADHM Cc1cccc([O-])c1NC(=O)c1ccc(C2=CCCC2)cc1 ZINC000486957477 331952029 /nfs/dbraw/zinc/95/20/29/331952029.db2.gz QBWHAWNHBGMFAL-UHFFFAOYSA-N -1 3 293.366 4.520 20 0 CJADHM CCC(C)(C)c1ccc(C(=O)Nc2c(C)cccc2[O-])cc1 ZINC000490661526 332101273 /nfs/dbraw/zinc/10/12/73/332101273.db2.gz PJJGNIHITRTDFR-UHFFFAOYSA-N -1 3 297.398 4.641 20 0 CJADHM CC[C@@H](CC(=O)Nc1c(C)cccc1[O-])c1ccc(C)cc1 ZINC000490686413 332103837 /nfs/dbraw/zinc/10/38/37/332103837.db2.gz WISBWGZOAQIMKI-HNNXBMFYSA-N -1 3 297.398 4.531 20 0 CJADHM CC[C@H](CC(=O)Nc1c(C)cccc1[O-])c1ccc(C)cc1 ZINC000490686415 332103858 /nfs/dbraw/zinc/10/38/58/332103858.db2.gz WISBWGZOAQIMKI-OAHLLOKOSA-N -1 3 297.398 4.531 20 0 CJADHM Cc1cccc(C)c1C(=O)Nc1ccc(C(C)(C)C)cc1[O-] ZINC000506250076 332766898 /nfs/dbraw/zinc/76/68/98/332766898.db2.gz PCMXXZFGVWJIRW-UHFFFAOYSA-N -1 3 297.398 4.559 20 0 CJADHM [O-]c1ccc(F)c(CNc2ccc(C3CCC3)cc2)c1F ZINC000513296685 333012929 /nfs/dbraw/zinc/01/29/29/333012929.db2.gz PRQVNDFNKGEPLE-UHFFFAOYSA-N -1 3 289.325 4.550 20 0 CJADHM CC[C@@H](CC(=O)Nc1ccc(C)cc1[O-])c1ccc(C)cc1 ZINC000523409887 333325944 /nfs/dbraw/zinc/32/59/44/333325944.db2.gz VGTODIIGJBMMBX-HNNXBMFYSA-N -1 3 297.398 4.531 20 0 CJADHM CC[C@H](CC(=O)Nc1ccc(C)cc1[O-])c1ccc(C)cc1 ZINC000523409888 333325994 /nfs/dbraw/zinc/32/59/94/333325994.db2.gz VGTODIIGJBMMBX-OAHLLOKOSA-N -1 3 297.398 4.531 20 0 CJADHM CSc1ccc(Cl)cc1[N-]C(=O)c1cc(C)c(C)o1 ZINC000533197799 330353096 /nfs/dbraw/zinc/35/30/96/330353096.db2.gz JMWCLZRGNQOIPP-UHFFFAOYSA-N -1 3 295.791 4.524 20 0 CJADHM Cc1ccc(NC(=O)c2ccc(C3=CCCC3)cc2)c([O-])c1 ZINC000558465493 327096369 /nfs/dbraw/zinc/09/63/69/327096369.db2.gz HJAWMACJXYXVAH-UHFFFAOYSA-N -1 3 293.366 4.520 20 0 CJADHM CC(C)c1ccc2occ(C(=O)Nc3ccccc3[O-])c2c1 ZINC000571152734 328088769 /nfs/dbraw/zinc/08/87/69/328088769.db2.gz SWROOWKGJSZUEJ-UHFFFAOYSA-N -1 3 295.338 4.514 20 0 CJADHM