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)c1noc([N-][C@H]2CCCc3sccc32)n1 ZINC000161054447 264264919 /nfs/dbraw/zinc/26/49/19/264264919.db2.gz RWCVTRUULFGUGO-JTQLQIEISA-N -1 3 263.366 3.744 20 70 CHIDHM CSc1ccccc1NC(=O)c1cccc(C)c1[O-] ZINC000218307241 265133080 /nfs/dbraw/zinc/13/30/80/265133080.db2.gz IWSILPNRKHIVCB-UHFFFAOYSA-N -1 3 273.357 3.675 20 70 CHIDHM O=C(Nc1cc(F)ccc1[O-])[C@H](c1ccccc1)C1CC1 ZINC000159373678 327175790 /nfs/dbraw/zinc/17/57/90/327175790.db2.gz SXSQIWYWXCNBMH-MRXNPFEDSA-N -1 3 285.318 3.664 20 70 CHIDHM CC(C)CO[N-]C(=O)Nc1ccccc1CC(F)(F)F ZINC000160582907 261219067 /nfs/dbraw/zinc/21/90/67/261219067.db2.gz ZNNYCYUWUWZKJI-UHFFFAOYSA-N -1 3 290.285 3.501 20 70 CHIDHM Cc1ccc(NC(=O)C(C)(C)c2cccc(F)c2)c([O-])c1 ZINC000160335343 327605972 /nfs/dbraw/zinc/60/59/72/327605972.db2.gz AGGLQBJIFPNYAN-UHFFFAOYSA-N -1 3 287.334 3.756 20 70 CHIDHM CCc1cc(=O)[n-]c(CN[C@@H](c2ccccc2)C(C)(C)C)n1 ZINC000160961549 261232872 /nfs/dbraw/zinc/23/28/72/261232872.db2.gz XYHGNNWYUZQTIY-KRWDZBQOSA-N -1 3 299.418 3.622 20 70 CHIDHM CSc1ccccc1NC(=O)c1cc(C)ccc1[O-] ZINC000218307338 265137601 /nfs/dbraw/zinc/13/76/01/265137601.db2.gz WJDRUKMOKRZHOW-UHFFFAOYSA-N -1 3 273.357 3.675 20 70 CHIDHM Cc1ccc(NC(=O)[C@@H](C)OC2CCCCCC2)c([O-])c1 ZINC000160401604 264244573 /nfs/dbraw/zinc/24/45/73/264244573.db2.gz PMIPGILZCRYYQT-CYBMUJFWSA-N -1 3 291.391 3.767 20 70 CHIDHM CC(C)c1noc([N-][C@@H]2CCCc3sccc32)n1 ZINC000161054323 264264906 /nfs/dbraw/zinc/26/49/06/264264906.db2.gz RWCVTRUULFGUGO-SNVBAGLBSA-N -1 3 263.366 3.744 20 70 CHIDHM Cc1ccc(NC(=O)C(C)(C)c2ccccc2F)c([O-])c1 ZINC000160335753 327605976 /nfs/dbraw/zinc/60/59/76/327605976.db2.gz XAADBZXCCIMPJX-UHFFFAOYSA-N -1 3 287.334 3.756 20 70 CHIDHM CC(C)CO[N-]C(=O)Nc1ccc(F)c(C(F)(F)F)c1 ZINC000159680094 261191323 /nfs/dbraw/zinc/19/13/23/261191323.db2.gz MZBQQMLYFHBCJD-UHFFFAOYSA-N -1 3 294.248 3.554 20 70 CHIDHM CC(C)CO[N-]C(=O)Nc1cccc(SC(F)F)c1 ZINC000159944706 261199308 /nfs/dbraw/zinc/19/93/08/261199308.db2.gz KLWYPQOBGSIOES-UHFFFAOYSA-N -1 3 290.335 3.710 20 70 CHIDHM Cc1ccc(NC(=O)C(C)(C)c2ccc(F)cc2)c([O-])c1 ZINC000160336038 327606011 /nfs/dbraw/zinc/60/60/11/327606011.db2.gz MSWLXODCELXAOZ-UHFFFAOYSA-N -1 3 287.334 3.756 20 70 CHIDHM Cc1ccc(C(C)(C)C(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000160334540 327605952 /nfs/dbraw/zinc/60/59/52/327605952.db2.gz SFRPNTIRPUFHJO-UHFFFAOYSA-N -1 3 283.371 3.925 20 70 CHIDHM CCC[C@@H](NC(=O)c1cccc(OC)c1[O-])c1ccccc1 ZINC000217029212 333118927 /nfs/dbraw/zinc/11/89/27/333118927.db2.gz PXWVLTXWEVZRMQ-OAHLLOKOSA-N -1 3 299.370 3.672 20 70 CHIDHM CC(C)CO[N-]C(=O)Nc1cccc(CC(F)(F)F)c1 ZINC000160631584 261220569 /nfs/dbraw/zinc/22/05/69/261220569.db2.gz NKEYWOJXMCSNBH-UHFFFAOYSA-N -1 3 290.285 3.501 20 70 CHIDHM CC[C@H](OC1CCCCC1)C(=O)Nc1ccc(C)cc1[O-] ZINC000160401170 264243259 /nfs/dbraw/zinc/24/32/59/264243259.db2.gz AOZFLENRODJTHV-INIZCTEOSA-N -1 3 291.391 3.767 20 70 CHIDHM CC(C)CCN(CCC(C)C)C(=O)c1cccc([O-])c1 ZINC000218095632 328192662 /nfs/dbraw/zinc/19/26/62/328192662.db2.gz OPGBOFVDEXGULH-UHFFFAOYSA-N -1 3 277.408 3.927 20 70 CHIDHM CCc1cc(=O)[n-]c(CN[C@H](c2ccccc2)C(C)(C)C)n1 ZINC000160961652 261232777 /nfs/dbraw/zinc/23/27/77/261232777.db2.gz XYHGNNWYUZQTIY-QGZVFWFLSA-N -1 3 299.418 3.622 20 70 CHIDHM Cc1ccc(NC(=O)[C@H](C)OC2CCCCCC2)c([O-])c1 ZINC000160401739 264244558 /nfs/dbraw/zinc/24/45/58/264244558.db2.gz PMIPGILZCRYYQT-ZDUSSCGKSA-N -1 3 291.391 3.767 20 70 CHIDHM O=C(Nc1cc(F)ccc1[O-])[C@@H](c1ccccc1)C1CC1 ZINC000159373548 327175703 /nfs/dbraw/zinc/17/57/03/327175703.db2.gz SXSQIWYWXCNBMH-INIZCTEOSA-N -1 3 285.318 3.664 20 70 CHIDHM Cc1ccc([O-])c(C(=O)Nc2ccccc2N2CCCC2)c1 ZINC000218359030 330441928 /nfs/dbraw/zinc/44/19/28/330441928.db2.gz KPHFIVKUMHOBRR-UHFFFAOYSA-N -1 3 296.370 3.553 20 70 CHIDHM CCC[C@@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000217029321 260039964 /nfs/dbraw/zinc/03/99/64/260039964.db2.gz HADGEEZZZCGDHP-OAHLLOKOSA-N -1 3 269.344 3.663 20 70 CHIDHM CCC[C@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000217029350 260040406 /nfs/dbraw/zinc/04/04/06/260040406.db2.gz HADGEEZZZCGDHP-HNNXBMFYSA-N -1 3 269.344 3.663 20 70 CHIDHM CCCOc1ccccc1NC(=O)c1cc(C)ccc1[O-] ZINC000218342261 333131352 /nfs/dbraw/zinc/13/13/52/333131352.db2.gz QBYXSEXKXWYOON-UHFFFAOYSA-N -1 3 285.343 3.742 20 70 CHIDHM Cc1ccc(C(C)(C)C(=O)Nc2ccccc2[O-])cc1 ZINC000160527906 327618468 /nfs/dbraw/zinc/61/84/68/327618468.db2.gz OVFUTSWQISQRHI-UHFFFAOYSA-N -1 3 269.344 3.617 20 70 CHIDHM Cc1cc(Cl)cc(NC(=O)CC2CCSCC2)c1[O-] ZINC000160937592 328095797 /nfs/dbraw/zinc/09/57/97/328095797.db2.gz HKVDSQWOPSKVGX-UHFFFAOYSA-N -1 3 299.823 3.826 20 70 CHIDHM CC(C)(C(=O)Nc1ccccc1[O-])c1ccccc1Cl ZINC000160529742 327618359 /nfs/dbraw/zinc/61/83/59/327618359.db2.gz SJNSWDCUNFFHSH-UHFFFAOYSA-N -1 3 289.762 3.962 20 70 CHIDHM CC[C@H](C)[C@@H](C(=O)Nc1ncccc1[O-])c1ccccc1 ZINC000218560315 329484903 /nfs/dbraw/zinc/48/49/03/329484903.db2.gz XUMHDSOCARTKEE-SWLSCSKDSA-N -1 3 284.359 3.556 20 70 CHIDHM CC(C)CO[N-]C(=O)Nc1ccc(F)cc1C(F)(F)F ZINC000159975860 261201383 /nfs/dbraw/zinc/20/13/83/261201383.db2.gz HXIAPXWMVIUORK-UHFFFAOYSA-N -1 3 294.248 3.554 20 70 CHIDHM COc1ccc(C(C)(C)C(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000160335466 261211615 /nfs/dbraw/zinc/21/16/15/261211615.db2.gz IODMIZCNFUMSKA-UHFFFAOYSA-N -1 3 299.370 3.626 20 70 CHIDHM CCC[C@H](NC(=O)c1cccc(OC)c1[O-])c1ccccc1 ZINC000217029252 333119066 /nfs/dbraw/zinc/11/90/66/333119066.db2.gz PXWVLTXWEVZRMQ-HNNXBMFYSA-N -1 3 299.370 3.672 20 70 CHIDHM CC[C@@H](OC1CCCCC1)C(=O)Nc1ccc(C)cc1[O-] ZINC000160401321 264243114 /nfs/dbraw/zinc/24/31/14/264243114.db2.gz AOZFLENRODJTHV-MRXNPFEDSA-N -1 3 291.391 3.767 20 70 CHIDHM CC(C)CON=C([O-])Nc1cc(-c2ccccc2)ns1 ZINC000160608729 261219789 /nfs/dbraw/zinc/21/97/89/261219789.db2.gz MAZITWYSHYYZCD-UHFFFAOYSA-N -1 3 291.376 3.519 20 70 CHIDHM CC(C)CO[N-]C(=O)Nc1cc(-c2ccccc2)ns1 ZINC000160608729 261219792 /nfs/dbraw/zinc/21/97/92/261219792.db2.gz MAZITWYSHYYZCD-UHFFFAOYSA-N -1 3 291.376 3.519 20 70 CHIDHM COc1ccc([O-])c(C(=O)Nc2ccc(Cl)cc2C)c1 ZINC000218290622 263249620 /nfs/dbraw/zinc/24/96/20/263249620.db2.gz YRYNRZFYUQQAHF-UHFFFAOYSA-N -1 3 291.734 3.615 20 70 CHIDHM Cc1cc(C)c(C(=O)Nc2cc(C(C)(C)C)ccc2[O-])[nH]1 ZINC000160942781 264267610 /nfs/dbraw/zinc/26/76/10/264267610.db2.gz WZQFGJIMKPLTNG-UHFFFAOYSA-N -1 3 286.375 3.887 20 70 CHIDHM Cc1cc(S(=O)(=O)[N-]c2c(C)cccc2Cl)c(C)o1 ZINC000161076414 525419718 /nfs/dbraw/zinc/41/97/18/525419718.db2.gz VCDXIGXQLGOSGQ-UHFFFAOYSA-N -1 3 299.779 3.659 20 70 CHIDHM CC(C)(C(=O)Nc1ccccc1[O-])c1ccc(Cl)cc1 ZINC000160531177 327618549 /nfs/dbraw/zinc/61/85/49/327618549.db2.gz MRLQEYBIRWGIME-UHFFFAOYSA-N -1 3 289.762 3.962 20 70 CHIDHM