smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(C(=O)[O-])cc1-c1ccc([P@@](=O)([O-])O)cc1 ZINC001244419074 1140359166 /nfs/dbraw/zinc/35/91/66/1140359166.db2.gz CVNLDANAEKFGAY-UHFFFAOYSA-N -2 2 322.253 2.254 20 0 DEADLL CCOc1ccc(C(=O)[O-])cc1-c1ccc([P@](=O)([O-])O)cc1 ZINC001244419074 1140359173 /nfs/dbraw/zinc/35/91/73/1140359173.db2.gz CVNLDANAEKFGAY-UHFFFAOYSA-N -2 2 322.253 2.254 20 0 DEADLL O=C(Nc1n[nH]c(-c2ccccn2)n1)c1cc(F)c(O)c(F)c1 ZINC000186680540 402454403 /nfs/dbraw/zinc/45/44/03/402454403.db2.gz HAGNDWDOTWREOO-UHFFFAOYSA-N -2 2 317.255 2.103 20 0 DEADLL O=C(Nc1nc(-c2ccccn2)n[nH]1)c1cc(F)c(O)c(F)c1 ZINC000186680540 402454406 /nfs/dbraw/zinc/45/44/06/402454406.db2.gz HAGNDWDOTWREOO-UHFFFAOYSA-N -2 2 317.255 2.103 20 0 DEADLL Cc1c[nH+]ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1C ZINC000316185618 963987814 /nfs/dbraw/zinc/98/78/14/963987814.db2.gz ZXVYQADBHWBICS-UHFFFAOYSA-N -2 2 324.333 2.337 20 0 DEADLL O=c1[n-]c([C@@H]2CCC[N@@H+](Cc3cc(O)ccc3Cl)C2)n[nH]1 ZINC000625433497 365782428 /nfs/dbraw/zinc/78/24/28/365782428.db2.gz XXPGZIDXYYLWON-SECBINFHSA-N -2 2 308.769 2.249 20 0 DEADLL Cc1ccc(O)c(NS(=O)(=O)Cc2cc(F)ccc2F)n1 ZINC001189649509 796866031 /nfs/dbraw/zinc/86/60/31/796866031.db2.gz QDQBTUPGIYBVJR-UHFFFAOYSA-N -2 2 314.313 2.316 20 0 DEADLL O=c1[n-]c([C@H]2CCC[N@@H+](Cc3cc(O)ccc3Cl)C2)n[nH]1 ZINC000625433498 365782517 /nfs/dbraw/zinc/78/25/17/365782517.db2.gz XXPGZIDXYYLWON-VIFPVBQESA-N -2 2 308.769 2.249 20 0 DEADLL Cc1ccc(O)c(NC(=O)c2nc[nH]c2C(=O)c2ccccc2)n1 ZINC000352343569 404301634 /nfs/dbraw/zinc/30/16/34/404301634.db2.gz ONDUSTRISPYPCK-UHFFFAOYSA-N -2 2 322.324 2.302 20 0 DEADLL Cc1ccc(O)c(NC(=O)c2[nH]cnc2C(=O)c2ccccc2)n1 ZINC000352343569 404301648 /nfs/dbraw/zinc/30/16/48/404301648.db2.gz ONDUSTRISPYPCK-UHFFFAOYSA-N -2 2 322.324 2.302 20 0 DEADLL Cc1ccc(O)c(NS(=O)(=O)Cc2c(F)cccc2F)n1 ZINC001197564986 798207633 /nfs/dbraw/zinc/20/76/33/798207633.db2.gz SEGKAYPAMAFYRL-UHFFFAOYSA-N -2 2 314.313 2.316 20 0 DEADLL Clc1cc(Cl)cc(-c2noc(NCc3nn[nH]n3)n2)c1 ZINC000673434511 541107024 /nfs/dbraw/zinc/10/70/24/541107024.db2.gz PFYAMZFKVCULOB-UHFFFAOYSA-N -2 2 312.120 2.169 20 0 DEADLL CC(C)(CO)ONC(=O)N=c1nc(-c2ccccc2)[nH]s1 ZINC000296220593 404148980 /nfs/dbraw/zinc/14/89/80/404148980.db2.gz FSPNGKXPPNKLDO-UHFFFAOYSA-N -2 2 308.363 2.029 20 0 DEADLL O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)C(=O)c1ccc(O)cc1 ZINC001470670495 1060128369 /nfs/dbraw/zinc/12/83/69/1060128369.db2.gz VBAPSBOWAQOCFM-UHFFFAOYSA-N -2 2 323.308 2.105 20 0 DEADLL C[NH+](C)Cc1cccc(-c2ccc([P@@](=O)([O-])O)cc2)c1F ZINC001244867676 1140492286 /nfs/dbraw/zinc/49/22/86/1140492286.db2.gz MBLRVOJDXMUXQF-UHFFFAOYSA-N -2 2 309.277 2.357 20 0 DEADLL Cc1oncc1S(=O)(=O)Nc1cc(O)c(Cl)cc1F ZINC001187369037 796525683 /nfs/dbraw/zinc/52/56/83/796525683.db2.gz MYFYKLJVDSKWDN-UHFFFAOYSA-N -2 2 306.702 2.282 20 0 DEADLL Cc1c[nH+]c(NC2([P@@](=O)([O-])O)Cc3ccccc3C2)c(N)c1 ZINC001157160192 798152415 /nfs/dbraw/zinc/15/24/15/798152415.db2.gz NAUVPMQLTUQVGQ-UHFFFAOYSA-N -2 2 319.301 2.057 20 0 DEADLL CC1CCC(N2N=C(c3cccc(-c4nn[nH]n4)c3)CC2=O)CC1 ZINC001603878415 1070131403 /nfs/dbraw/zinc/13/14/03/1070131403.db2.gz QEDYXPYBDICJCT-UHFFFAOYSA-N -2 2 324.388 2.382 20 0 DEADLL Cc1cc(NC2([P@](=O)([O-])O)Cc3ccccc3C2)nc(C)[nH+]1 ZINC001167932065 778917940 /nfs/dbraw/zinc/91/79/40/778917940.db2.gz NUOMDCUKHXOMME-UHFFFAOYSA-N -2 2 319.301 2.178 20 0 DEADLL COC(=O)c1onc(C)c1NC(=O)c1c(F)ccc(O)c1F ZINC001192524386 797397740 /nfs/dbraw/zinc/39/77/40/797397740.db2.gz MOBRRYKRFVQEJD-UHFFFAOYSA-N -2 2 312.228 2.006 20 0 DEADLL O=S(=O)(Nc1cc(O)c(F)cc1F)c1ncc(F)cc1F ZINC001190181338 796956652 /nfs/dbraw/zinc/95/66/52/796956652.db2.gz KBHCWXFJJNVNJA-UHFFFAOYSA-N -2 2 322.239 2.144 20 0 DEADLL O=C([O-])CC[N@@H+](Cc1c(F)ccc(O)c1F)C[C@@H]1CCCO1 ZINC001602006688 1077492707 /nfs/dbraw/zinc/49/27/07/1077492707.db2.gz ZGVZLDVTMSMRAX-JTQLQIEISA-N -2 2 315.316 2.126 20 0 DEADLL CCn1cc(S(=O)(=O)Nc2nc3c(cccc3O)s2)cn1 ZINC001259831686 1144141476 /nfs/dbraw/zinc/14/14/76/1144141476.db2.gz JAWLLMUNRFNMKT-UHFFFAOYSA-N -2 2 324.387 2.019 20 0 DEADLL Cc1cnc(C(=O)Nc2ccc(-n3ccc(=O)[nH]3)cc2)c(O)c1 ZINC001168914005 784966737 /nfs/dbraw/zinc/96/67/37/784966737.db2.gz JDUXWZUHNZPOPL-UHFFFAOYSA-N -2 2 310.313 2.239 20 0 DEADLL O=C([O-])C1([N@H+](Cc2nc(=O)c3sccc3[nH]2)C2CC2)CCC1 ZINC001601718716 1077440269 /nfs/dbraw/zinc/44/02/69/1077440269.db2.gz HZOPUZVVBIMXBC-UHFFFAOYSA-N -2 2 319.386 2.369 20 0 DEADLL CCC[C@@H](NC(=O)c1ccc2ccccc2c1O)c1nn[nH]n1 ZINC000271352520 402860977 /nfs/dbraw/zinc/86/09/77/402860977.db2.gz HSTYCHBDPUJFMK-CYBMUJFWSA-N -2 2 311.345 2.330 20 0 DEADLL COc1ccc(O)c(NS(=O)(=O)[C@@H]2CCCC[C@@H]2OC)c1 ZINC000641686467 406872161 /nfs/dbraw/zinc/87/21/61/406872161.db2.gz XVJZAPUFLSTALA-UONOGXRCSA-N -2 2 315.391 2.100 20 0 DEADLL O=C([O-])C[N@@H+](Cc1nnc(-c2ccccc2O)o1)C1CCCC1 ZINC001602060595 1077501720 /nfs/dbraw/zinc/50/17/20/1077501720.db2.gz HYSWKEJCNXQNJN-UHFFFAOYSA-N -2 2 317.345 2.271 20 0 DEADLL O=C([O-])c1ccc2c(c1)C[N@@H+](Cc1cc(=O)[nH]c(C3CC3)n1)C2 ZINC000659791040 425652233 /nfs/dbraw/zinc/65/22/33/425652233.db2.gz KMRSSMXJOHAHSX-UHFFFAOYSA-N -2 2 311.341 2.274 20 0 DEADLL Cc1ccc(O)c(C(=O)Nc2ccc(-n3ccc(=O)[nH]3)cc2)n1 ZINC001195329971 797889473 /nfs/dbraw/zinc/88/94/73/797889473.db2.gz JXZYZAOTKQKSHG-UHFFFAOYSA-N -2 2 310.313 2.239 20 0 DEADLL CCOC(=O)NC(=S)N=c1s[nH]c(C)c1C(=O)OCC ZINC001195454364 797903038 /nfs/dbraw/zinc/90/30/38/797903038.db2.gz HFVZCNQVNFGGFJ-UHFFFAOYSA-N -2 2 317.392 2.071 20 0 DEADLL CCC[C@H](NC(=O)c1ccc2ccccc2c1O)c1nn[nH]n1 ZINC000271352528 402861293 /nfs/dbraw/zinc/86/12/93/402861293.db2.gz HSTYCHBDPUJFMK-ZDUSSCGKSA-N -2 2 311.345 2.330 20 0 DEADLL