smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C=C([O-])c1ccccc1)c1cc(F)ccc1[O-] ZINC000100353123 375619580 /nfs/dbraw/zinc/61/95/80/375619580.db2.gz UYKBHLRBETZCOL-UHFFFAOYSA-N -2 1 258.248 2.987 10 0 CFAEML O=C([O-])c1cc(Cl)c([O-])cc1Br ZINC000575676316 382784527 /nfs/dbraw/zinc/78/45/27/382784527.db2.gz SDSXODGRLPRPCL-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])c1cc(Cl)cc([O-])c1Br ZINC000096960106 185142298 /nfs/dbraw/zinc/14/22/98/185142298.db2.gz ODAWVAIQACYTEI-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])c1ccc([O-])c(Cl)c1Br ZINC000575676851 382784466 /nfs/dbraw/zinc/78/44/66/382784466.db2.gz VYHGERNEYKCDNX-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])c1c[n-]n(-c2ccc(Cl)c(Cl)c2)c1=O ZINC000071612464 176232814 /nfs/dbraw/zinc/23/28/14/176232814.db2.gz OIXAPLDGVBUHBQ-UHFFFAOYSA-N -2 1 273.075 2.583 10 0 CFAEML O=C([O-])c1cc([O-])c(Br)cc1Cl ZINC000575674497 382784228 /nfs/dbraw/zinc/78/42/28/382784228.db2.gz BJCDBGLILIIFTG-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccccc1[O-] ZINC000040162682 174197159 /nfs/dbraw/zinc/19/71/59/174197159.db2.gz LKTWAULZJXHXJL-UHFFFAOYSA-N -2 1 291.690 2.996 10 0 CFAEML O=C([O-])CCC[N-]C(=S)SCc1ccccc1 ZINC000002000361 371711706 /nfs/dbraw/zinc/71/17/06/371711706.db2.gz NFGAEXVHQUVGAM-UHFFFAOYSA-N -2 1 269.391 2.659 10 0 CFAEML Cc1oc2ccc([O-])c(Br)c2c1C(=O)[O-] ZINC000575603033 382774892 /nfs/dbraw/zinc/77/48/92/382774892.db2.gz ZNQJCBIORVTQFK-UHFFFAOYSA-N -2 1 271.066 2.908 10 0 CFAEML O=C([O-])c1ccc([O-])c(Br)c1Cl ZINC000575675495 382784493 /nfs/dbraw/zinc/78/44/93/382784493.db2.gz LSMMFEAHQWYHQD-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML CCCc1cc(=O)[n-]c(Sc2ccc(C(=O)[O-])cc2)n1 ZINC000050913567 521349047 /nfs/dbraw/zinc/34/90/47/521349047.db2.gz NCPDVDQSOCQWPD-UHFFFAOYSA-N -2 1 290.344 2.572 10 0 CFAEML O=C([O-])c1cc([O-])c(Br)c(Cl)c1 ZINC000575676775 382784511 /nfs/dbraw/zinc/78/45/11/382784511.db2.gz UPSXPGXLZZDKOB-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])C[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1[O-] ZINC000038025794 174010588 /nfs/dbraw/zinc/01/05/88/174010588.db2.gz ZWGQSRONTFARJF-JTQLQIEISA-N -2 1 297.738 2.515 10 0 CFAEML O=C([O-])C[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1[O-] ZINC000038026044 174011254 /nfs/dbraw/zinc/01/12/54/174011254.db2.gz NINWOHNUYMXVEG-JTQLQIEISA-N -2 1 297.738 2.515 10 0 CFAEML Cc1oc2cc(Br)c([O-])cc2c1C(=O)[O-] ZINC000575603003 382774897 /nfs/dbraw/zinc/77/48/97/382774897.db2.gz YULXXZVRAJVGRR-UHFFFAOYSA-N -2 1 271.066 2.908 10 0 CFAEML Cc1nc(-c2cccc(Cl)c2Cl)[n-]c(=O)c1C(=O)[O-] ZINC000019481209 170809899 /nfs/dbraw/zinc/80/98/99/170809899.db2.gz KGYHCPXAONFGCE-UHFFFAOYSA-N -2 1 299.113 2.750 10 0 CFAEML Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1[O-] ZINC000254414399 383467331 /nfs/dbraw/zinc/46/73/31/383467331.db2.gz ISARRSHHZPBZFI-UHFFFAOYSA-N -2 1 294.314 2.583 10 0 CFAEML C[C@@H](Cc1cc(C(=O)c2ccccc2)ccc1[O-])C(=O)[O-] ZINC000584596880 397585713 /nfs/dbraw/zinc/58/57/13/397585713.db2.gz NLDUBEWASOAWKV-NSHDSACASA-N -2 1 284.311 2.886 10 0 CFAEML CC[C@H](C(=O)[O-])c1cccc(Br)c1[O-] ZINC000096884980 185120707 /nfs/dbraw/zinc/12/07/07/185120707.db2.gz PNBMESFAQHLGOR-LURJTMIESA-N -2 1 259.099 2.733 10 0 CFAEML O=C([O-])C[C@H]1CCCCN1C(=O)c1cc(Cl)ccc1[O-] ZINC000038025793 304082476 /nfs/dbraw/zinc/08/24/76/304082476.db2.gz ZWGQSRONTFARJF-SNVBAGLBSA-N -2 1 297.738 2.515 10 0 CFAEML O=C([O-])c1cc(Br)c([O-])cc1Cl ZINC000575675961 382784557 /nfs/dbraw/zinc/78/45/57/382784557.db2.gz OFURCEMHMDXJAT-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])c1cc(C(F)F)cc([O-])c1Br ZINC000575684125 382787136 /nfs/dbraw/zinc/78/71/36/382787136.db2.gz DPELOZBMMSHAON-UHFFFAOYSA-N -2 1 267.025 2.791 10 0 CFAEML O=C([O-])c1cc(Br)cc([O-])c1C(F)(F)F ZINC000575689785 382788662 /nfs/dbraw/zinc/78/86/62/382788662.db2.gz FLKFGMZSWDWEBK-UHFFFAOYSA-N -2 1 285.015 2.872 10 0 CFAEML O=C([O-])/C=C/c1cc([O-])c(F)c(C(F)(F)F)c1 ZINC000575703939 382791855 /nfs/dbraw/zinc/79/18/55/382791855.db2.gz QVRYSHVPRIAMHN-OWOJBTEDSA-N -2 1 250.147 2.648 10 0 CFAEML O=C([O-])Cc1ccc([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000198247788 397613529 /nfs/dbraw/zinc/61/35/29/397613529.db2.gz HYDAMBCFIQJYHZ-UHFFFAOYSA-N -2 1 296.278 2.793 10 0 CFAEML Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccccc1[O-] ZINC000022145705 171356396 /nfs/dbraw/zinc/35/63/96/171356396.db2.gz DYFJRLLNDLSESA-UHFFFAOYSA-N -2 1 271.272 2.651 10 0 CFAEML O=C([O-])c1ccccc1/C=C1\Oc2cc([O-])ccc2C1=O ZINC000167982318 348046882 /nfs/dbraw/zinc/04/68/82/348046882.db2.gz SQNRGXNYKWVLPJ-AUWJEWJLSA-N -2 1 282.251 2.707 10 0 CFAEML O=C([O-])c1c[n-]n(-c2ccc(Cl)cc2Cl)c1=O ZINC000071612465 176232557 /nfs/dbraw/zinc/23/25/57/176232557.db2.gz IDYVYAZFFOWUHY-UHFFFAOYSA-N -2 1 273.075 2.583 10 0 CFAEML CCC[C@H](NC(=O)c1cc2ccccc2cc1[O-])C(=O)[O-] ZINC000263446644 620145314 /nfs/dbraw/zinc/14/53/14/620145314.db2.gz RDHBKGGSSAFQRC-ZDUSSCGKSA-N -2 1 287.315 2.529 10 0 CFAEML O=C([O-])c1cc(Br)c([O-])cc1C(F)(F)F ZINC000214899803 348161771 /nfs/dbraw/zinc/16/17/71/348161771.db2.gz GOKOMQUBDXBNPG-UHFFFAOYSA-N -2 1 285.015 2.872 10 0 CFAEML CCOC(=O)c1c([O-])c2cc(F)c(F)cc2[n-]c1=S ZINC000002583909 371741789 /nfs/dbraw/zinc/74/17/89/371741789.db2.gz KASDVUHOUFJQJI-UHFFFAOYSA-N -2 1 285.271 2.684 10 0 CFAEML O=C([O-])c1cc([O-])c(Cl)cc1Br ZINC000575675558 382784570 /nfs/dbraw/zinc/78/45/70/382784570.db2.gz NBXYWIKASRDCQA-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])c1cc(Cl)ccc1NC(=O)c1ccccc1[O-] ZINC000040162585 174196867 /nfs/dbraw/zinc/19/68/67/174196867.db2.gz DGEUODXOSZQWFD-UHFFFAOYSA-N -2 1 291.690 2.996 10 0 CFAEML O=C([O-])c1cccc2nc(Sc3nccc(=O)[n-]3)ccc21 ZINC000070469893 175949011 /nfs/dbraw/zinc/94/90/11/175949011.db2.gz JNVHGPJNGLUYAC-UHFFFAOYSA-N -2 1 299.311 2.580 10 0 CFAEML CCCc1c([O-])nc(-c2ccc(F)cc2Cl)[n-]c1=O ZINC000104133852 185903355 /nfs/dbraw/zinc/90/33/55/185903355.db2.gz QJKPKDOTWULWLE-UHFFFAOYSA-N -2 1 282.702 2.888 10 0 CFAEML C[C@H](C(=O)[O-])c1cc(C(=O)c2ccccc2)ccc1[O-] ZINC000013558297 372032312 /nfs/dbraw/zinc/03/23/12/372032312.db2.gz CCJUIADWUOKEND-JTQLQIEISA-N -2 1 270.284 2.811 10 0 CFAEML O=C([O-])c1c(Br)ccc([O-])c1C(F)(F)F ZINC000575691562 382789082 /nfs/dbraw/zinc/78/90/82/382789082.db2.gz NFVXBBIRDCNWRR-UHFFFAOYSA-N -2 1 285.015 2.872 10 0 CFAEML Cc1cccc(C(=O)[O-])c1NC(=O)c1ccccc1[O-] ZINC000022143974 171356009 /nfs/dbraw/zinc/35/60/09/171356009.db2.gz QPMGKKPUIQYIJJ-UHFFFAOYSA-N -2 1 271.272 2.651 10 0 CFAEML O=C([O-])C=Cc1ccsc1CSc1nccc(=O)[n-]1 ZINC000043686531 175094539 /nfs/dbraw/zinc/09/45/39/175094539.db2.gz CAEJBWLZHOGGJM-OWOJBTEDSA-N -2 1 294.357 2.634 10 0 CFAEML CC[C@@H](C(=O)[O-])c1cccc(Br)c1[O-] ZINC000096884981 185120364 /nfs/dbraw/zinc/12/03/64/185120364.db2.gz PNBMESFAQHLGOR-ZCFIWIBFSA-N -2 1 259.099 2.733 10 0 CFAEML O=C([O-])c1ccc([O-])c(Br)c1Br ZINC000140283749 347924885 /nfs/dbraw/zinc/92/48/85/347924885.db2.gz FIFVZURMOXLPHP-UHFFFAOYSA-N -2 1 295.914 2.615 10 0 CFAEML Cc1cc(NC(=O)c2ccccc2[O-])sc1C(=O)[O-] ZINC000022141947 171355397 /nfs/dbraw/zinc/35/53/97/171355397.db2.gz TWVKHLFLPGZOON-UHFFFAOYSA-N -2 1 277.301 2.713 10 0 CFAEML O=C([O-])c1c(Cl)ccc([O-])c1Br ZINC000575675404 382784634 /nfs/dbraw/zinc/78/46/34/382784634.db2.gz JDFMOYOMFCILFD-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML O=C([O-])C[C@H]1CCCCN1C(=O)c1ccc(Cl)cc1[O-] ZINC000038026043 304082524 /nfs/dbraw/zinc/08/25/24/304082524.db2.gz NINWOHNUYMXVEG-SNVBAGLBSA-N -2 1 297.738 2.515 10 0 CFAEML C[C@H](Cc1cc(C(=O)c2ccccc2)ccc1[O-])C(=O)[O-] ZINC000584596879 397585708 /nfs/dbraw/zinc/58/57/08/397585708.db2.gz NLDUBEWASOAWKV-LLVKDONJSA-N -2 1 284.311 2.886 10 0 CFAEML CCCc1cc(=O)[n-]c(Sc2ccccc2C(=O)[O-])n1 ZINC000050913568 521348426 /nfs/dbraw/zinc/34/84/26/521348426.db2.gz WWIXZXFGFJXBBV-UHFFFAOYSA-N -2 1 290.344 2.572 10 0 CFAEML O=C([O-])c1c(Br)ccc([O-])c1Cl ZINC000575676840 382784574 /nfs/dbraw/zinc/78/45/74/382784574.db2.gz VKHUWQMERIEUMZ-UHFFFAOYSA-N -2 1 251.463 2.506 10 0 CFAEML CCC[C@@H](NC(=O)c1cc2ccccc2cc1[O-])C(=O)[O-] ZINC000263446634 620145398 /nfs/dbraw/zinc/14/53/98/620145398.db2.gz RDHBKGGSSAFQRC-CYBMUJFWSA-N -2 1 287.315 2.529 10 0 CFAEML O=C([O-])c1cc(C(F)(F)F)c([O-])cc1Br ZINC000575691603 382789019 /nfs/dbraw/zinc/78/90/19/382789019.db2.gz NUUJPLLRPAJIFO-UHFFFAOYSA-N -2 1 285.015 2.872 10 0 CFAEML O=C([O-])c1cc([O-])c(C(F)(F)F)cc1Br ZINC000575691885 382789064 /nfs/dbraw/zinc/78/90/64/382789064.db2.gz RNFUOQMPDHXBKJ-UHFFFAOYSA-N -2 1 285.015 2.872 10 0 CFAEML O=C([O-])c1cc(C(F)(F)F)cc([O-])c1Br ZINC000575692646 382789477 /nfs/dbraw/zinc/78/94/77/382789477.db2.gz ZHESOMZEDSUIPF-UHFFFAOYSA-N -2 1 285.015 2.872 10 0 CFAEML O=C([O-])c1cc([O-])c(Br)c(Br)c1 ZINC000575693807 382789634 /nfs/dbraw/zinc/78/96/34/382789634.db2.gz FBXIPNVRAWKERX-UHFFFAOYSA-N -2 1 295.914 2.615 10 0 CFAEML O=C([O-])c1cc(Br)cc([O-])c1Br ZINC000575696113 382789805 /nfs/dbraw/zinc/78/98/05/382789805.db2.gz YQJGPTLTCJGKSJ-UHFFFAOYSA-N -2 1 295.914 2.615 10 0 CFAEML O=C([O-])c1cc(NC(=O)c2ccccc2[O-])ccc1Cl ZINC000037403981 173180022 /nfs/dbraw/zinc/18/00/22/173180022.db2.gz SSARRMJXXXONRF-UHFFFAOYSA-N -2 1 291.690 2.996 10 0 CFAEML O=S(=O)(c1ccc([O-])cc1)c1cc(Cl)ccc1[O-] ZINC000040422799 174258389 /nfs/dbraw/zinc/25/83/89/174258389.db2.gz GKZDBGDFODLGSJ-UHFFFAOYSA-N -2 1 284.720 2.584 10 0 CFAEML O=C([O-])C=Cc1ccc(CSc2nccc(=O)[n-]2)s1 ZINC000043686530 175094429 /nfs/dbraw/zinc/09/44/29/175094429.db2.gz VFQNCAQTSXESEH-ONEGZZNKSA-N -2 1 294.357 2.634 10 0 CFAEML C[C@@H](C(=O)[O-])c1cc(C(=O)c2ccccc2)ccc1[O-] ZINC000013558296 372032431 /nfs/dbraw/zinc/03/24/31/372032431.db2.gz CCJUIADWUOKEND-SNVBAGLBSA-N -2 1 270.284 2.811 10 0 CFAEML O=C([O-])c1c(Br)ccc([O-])c1Br ZINC000575694895 382789639 /nfs/dbraw/zinc/78/96/39/382789639.db2.gz QBUFSBLUXYKOOZ-UHFFFAOYSA-N -2 1 295.914 2.615 10 0 CFAEML Cc1nc(-c2ccc3ccccc3c2)[n-]c(=O)c1C(=O)[O-] ZINC000019511492 170820360 /nfs/dbraw/zinc/82/03/60/170820360.db2.gz WGWVEXXPMNFNEC-UHFFFAOYSA-N -2 1 280.283 2.597 10 0 CFAEML