smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(Cc1ccc(S(=O)(=O)[O-])cc1)c1cccc(S(=O)(=O)[O-])c1 ZINC000001669775 204015761 /nfs/dbraw/zinc/01/57/61/204015761.db2.gz IUEFIBDFHWQRQJ-UHFFFAOYSA-N -2 0 371.436 2.207 40 0 FEABRL C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C(=O)[O-])[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118924256 543662049 /nfs/dbraw/zinc/66/20/49/543662049.db2.gz CJYUFWOVLMFZOX-DGBRJAHKSA-N -2 0 366.454 2.270 40 0 FEABRL CCCc1nc(SC(=Cc2cccc(OCC(=O)[O-])c2)C(=O)[O-])n[nH]1 ZINC000007342297 539456158 /nfs/dbraw/zinc/45/61/58/539456158.db2.gz BTRXOPNPNMUWFB-WQLSENKSSA-N -2 0 363.395 2.438 40 0 FEABRL Cc1ccc2nnc([N-]S(=O)(=O)c3cc(C)c(Cl)cc3[S-])n2n1 ZINC000001645169 204016737 /nfs/dbraw/zinc/01/67/37/204016737.db2.gz CBKMGNZRPVFMMI-UHFFFAOYSA-N -2 0 369.859 2.484 40 0 FEABRL CCc1ccc(S(=O)(=O)[N-]c2ccn(CC(F)F)n2)cc1C(=O)[O-] ZINC000137606228 326661108 /nfs/dbraw/zinc/66/11/08/326661108.db2.gz FNEBJWARRLFSSE-UHFFFAOYSA-N -2 0 359.354 2.210 40 0 FEABRL C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C(=O)[O-])[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118924260 543661753 /nfs/dbraw/zinc/66/17/53/543661753.db2.gz CJYUFWOVLMFZOX-MGZQEYBHSA-N -2 0 366.454 2.270 40 0 FEABRL O=C([O-])COc1ccccc1OCCOc1ccccc1OCC(=O)[O-] ZINC000039644669 540003460 /nfs/dbraw/zinc/00/34/60/540003460.db2.gz SHRJMADEYNIOJP-UHFFFAOYSA-N -2 0 362.334 2.071 40 0 FEABRL CC(C)n1cc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)cn1 ZINC000066585395 541341589 /nfs/dbraw/zinc/34/15/89/541341589.db2.gz TUWGGQPASVKQGL-UHFFFAOYSA-N -2 0 373.818 2.382 40 0 FEABRL Cc1c(C)c(NC(=O)/C=C\C(=O)[O-])c(C)c(C)c1NC(=O)/C=C/C(=O)[O-] ZINC000031723544 539917277 /nfs/dbraw/zinc/91/72/77/539917277.db2.gz QGURKEDVMAPLBA-CGXWXWIYSA-N -2 0 360.366 2.079 40 0 FEABRL COc1cccc(/C=C2/NC(=O)[N-]C2=O)c1OCc1cccc(C(=O)[O-])c1 ZINC000409060248 570717178 /nfs/dbraw/zinc/71/71/78/570717178.db2.gz YQVDWJREEGSTEL-NTEUORMPSA-N -2 0 368.345 2.153 40 0 FEABRL Cc1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])o1 ZINC000211547182 571307604 /nfs/dbraw/zinc/30/76/04/571307604.db2.gz WEYCGQIFEDLIHK-OXBCTQFSSA-N -2 0 358.379 2.478 40 0 FEABRL CC(=O)c1cccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC000217729197 209660994 /nfs/dbraw/zinc/66/09/94/209660994.db2.gz QYCSJMOYFSKBMA-UHFFFAOYSA-N -2 0 357.318 2.303 40 0 FEABRL COc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(F)cc3)C2=O)cc1 ZINC000100404938 132232672 /nfs/dbraw/zinc/23/26/72/132232672.db2.gz PYBHDNULBWBQSD-CCEZHUSRSA-N -2 0 356.309 2.386 40 0 FEABRL O=C([O-])COc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000007604125 539461851 /nfs/dbraw/zinc/46/18/51/539461851.db2.gz AEGOOZGSDCNXJX-UHFFFAOYSA-N -2 0 353.950 2.373 40 0 FEABRL Cc1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])o1 ZINC000211547109 571213012 /nfs/dbraw/zinc/21/30/12/571213012.db2.gz WEYCGQIFEDLIHK-FMNNIJNLSA-N -2 0 358.379 2.478 40 0 FEABRL O=C([O-])c1ccc(Cn2cc(/C=C3/NC(=O)[N-]C3=O)c3ccccc32)o1 ZINC000408544862 558686788 /nfs/dbraw/zinc/68/67/88/558686788.db2.gz YAVJEILUWSKVBI-NTUHNPAUSA-N -2 0 351.318 2.161 40 0 FEABRL COc1ccc(S(=O)(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000001609336 539343040 /nfs/dbraw/zinc/34/30/40/539343040.db2.gz CYGVARYBUUUCKV-UHFFFAOYSA-N -2 0 357.409 2.051 40 0 FEABRL O=C([O-])/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)[O-] ZINC000095644681 542983057 /nfs/dbraw/zinc/98/30/57/542983057.db2.gz OAHRXWZJURTMHG-ACIWFXKJSA-N -2 0 358.302 2.232 40 0 in-vivo FEABRL CCCOc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1c(C)cnn1C ZINC000284981884 551682845 /nfs/dbraw/zinc/68/28/45/551682845.db2.gz FXRXGCJVYROBSP-UHFFFAOYSA-N -2 0 353.400 2.016 40 0 FEABRL CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)cs1 ZINC000057762998 540813684 /nfs/dbraw/zinc/81/36/84/540813684.db2.gz UWKDHLOIWCNZFU-UHFFFAOYSA-N -2 0 368.436 2.305 40 0 FEABRL O=C([O-])CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)C1=O ZINC000409141521 570731957 /nfs/dbraw/zinc/73/19/57/570731957.db2.gz IFRHHELOYOTFCS-MDWZMJQESA-N -2 0 372.358 2.296 40 0 FEABRL COc1cccc(/C=C2/NC(=O)[N-]C2=O)c1OCc1ccc(C(=O)[O-])cc1 ZINC000033447998 539974700 /nfs/dbraw/zinc/97/47/00/539974700.db2.gz ZOIREWVPLFLAKG-NTEUORMPSA-N -2 0 368.345 2.153 40 0 FEABRL COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000013078316 220057470 /nfs/dbraw/zinc/05/74/70/220057470.db2.gz QTODDGWTOJDYMK-UHFFFAOYSA-N -2 0 363.391 2.291 40 0 FEABRL CCn1cccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008091030 539477467 /nfs/dbraw/zinc/47/74/67/539477467.db2.gz AQVGURRQZGYAPP-GXDHUFHOSA-N -2 0 369.402 2.038 40 0 FEABRL O=C([O-])[C@@H](Cc1ccc(C(=O)C(F)(F)F)cc1)[N-]C(=O)C(F)(F)F ZINC000001563708 210360954 /nfs/dbraw/zinc/36/09/54/210360954.db2.gz JDNZGDOIZNXHGJ-MRVPVSSYSA-N -2 0 357.206 2.106 40 0 FEABRL C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C(=O)[O-])[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118924254 543662095 /nfs/dbraw/zinc/66/20/95/543662095.db2.gz CJYUFWOVLMFZOX-KHMBGGRGSA-N -2 0 366.454 2.270 40 0 FEABRL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(OC)c1 ZINC000223368683 210176305 /nfs/dbraw/zinc/17/63/05/210176305.db2.gz RHRHJUPZHWSTCA-UHFFFAOYSA-N -2 0 355.343 2.342 40 0 FEABRL COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000005746396 539415921 /nfs/dbraw/zinc/41/59/21/539415921.db2.gz GLOIDFLHPQHLFW-GXDHUFHOSA-N -2 0 366.329 2.060 40 0 FEABRL COc1cncc(S(=O)(=O)[N-]c2ccc(C(C)(C)C(=O)[O-])cc2)c1 ZINC000281833629 551145649 /nfs/dbraw/zinc/14/56/49/551145649.db2.gz LAYNEIKMYFEMPZ-UHFFFAOYSA-N -2 0 350.396 2.253 40 0 FEABRL CCOc1ccccc1NC(=O)C(=O)c1c([O-])c2ccc([O-])cc2oc1=O ZINC000005962364 539419422 /nfs/dbraw/zinc/41/94/22/539419422.db2.gz CLONDOFVPCZMOZ-UHFFFAOYSA-N -2 0 369.329 2.424 40 0 FEABRL COc1ccc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000007230511 539452305 /nfs/dbraw/zinc/45/23/05/539452305.db2.gz HNNPJEQIFCKSJE-UHFFFAOYSA-N -2 0 355.343 2.342 40 0 FEABRL O=C([O-])c1ccccc1C(=O)OCCOC(=O)c1ccccc1C(=O)[O-] ZINC000003843351 210496070 /nfs/dbraw/zinc/49/60/70/210496070.db2.gz KJDIOINTBBPCAD-UHFFFAOYSA-N -2 0 358.302 2.097 40 0 FEABRL CCc1nn(C)cc1[N-]S(=O)(=O)c1cc(Cl)c(C)c(C(=O)[O-])c1 ZINC000280923912 551045861 /nfs/dbraw/zinc/04/58/61/551045861.db2.gz HPGNWZCGXUGTQT-UHFFFAOYSA-N -2 0 357.819 2.443 40 0 FEABRL CCc1nnc(S/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)[O-])o1 ZINC000007508422 539460312 /nfs/dbraw/zinc/46/03/12/539460312.db2.gz OPERMOIBRXOKJM-XFFZJAGNSA-N -2 0 350.352 2.313 40 0 FEABRL O=C([O-])COc1c(Br)cc(C(=O)[O-])cc1Br ZINC000007604131 539461683 /nfs/dbraw/zinc/46/16/83/539461683.db2.gz UNVRYFBQUAPMCI-UHFFFAOYSA-N -2 0 353.950 2.373 40 0 FEABRL CCCc1nc(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000007342296 539456124 /nfs/dbraw/zinc/45/61/24/539456124.db2.gz CUPVABIHWYVYRL-WQLSENKSSA-N -2 0 363.395 2.438 40 0 FEABRL O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(C2CC2)n1 ZINC000329062348 223131958 /nfs/dbraw/zinc/13/19/58/223131958.db2.gz WWWQRTSGINUJOG-UHFFFAOYSA-N -2 0 369.208 2.450 40 0 FEABRL Cc1nc([N-]S(=O)(=O)c2ccc(Br)cc2)ncc1C(=O)[O-] ZINC000217401586 206363070 /nfs/dbraw/zinc/36/30/70/206363070.db2.gz JMLOVDLWHBUDIE-UHFFFAOYSA-N -2 0 372.200 2.047 40 0 FEABRL CCOc1ccc(NC(=O)COc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000217728183 206366050 /nfs/dbraw/zinc/36/60/50/206366050.db2.gz XTHZWUOGGOJVRH-UHFFFAOYSA-N -2 0 359.334 2.499 40 0 FEABRL O=C([O-])[C@H](Cc1ccc(C(=O)C(F)(F)F)cc1)[N-]C(=O)C(F)(F)F ZINC000002028329 204023473 /nfs/dbraw/zinc/02/34/73/204023473.db2.gz JDNZGDOIZNXHGJ-QMMMGPOBSA-N -2 0 357.206 2.106 40 0 FEABRL COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000005744305 539416231 /nfs/dbraw/zinc/41/62/31/539416231.db2.gz LLPLBCRARIRNRK-XNTDXEJSSA-N -2 0 366.329 2.060 40 0 FEABRL CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000013362317 206300987 /nfs/dbraw/zinc/30/09/87/206300987.db2.gz OLSKNOUKXOBSPG-UHFFFAOYSA-N -2 0 352.343 2.283 40 0 FEABRL O=S(=O)([O-])c1ccc2c(c1)Sc1cc(S(=O)(=O)[O-])ccc1O2 ZINC000001668319 204016760 /nfs/dbraw/zinc/01/67/60/204016760.db2.gz DBWKNWLAUXFTHJ-UHFFFAOYSA-N -2 0 360.390 2.437 40 0 FEABRL CCOc1ccccc1NC(=O)COc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000217728044 206366253 /nfs/dbraw/zinc/36/62/53/206366253.db2.gz MFNMXXPVEUJLCX-UHFFFAOYSA-N -2 0 359.334 2.499 40 0 FEABRL CCc1nnc(S/C(=C\c2cccc(OCC(=O)[O-])c2)C(=O)[O-])o1 ZINC000007508426 539460220 /nfs/dbraw/zinc/46/02/20/539460220.db2.gz UKYDCIXZMDNJTH-XFFZJAGNSA-N -2 0 350.352 2.313 40 0 FEABRL O=C([O-])c1c(C(=O)[O-])n(Cc2ccccc2)c(=O)n1Cc1ccccc1 ZINC000002509919 206799638 /nfs/dbraw/zinc/79/96/38/206799638.db2.gz SABUYEGPZROXGT-UHFFFAOYSA-N -2 0 352.346 2.143 40 0 FEABRL CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000223369487 548719375 /nfs/dbraw/zinc/71/93/75/548719375.db2.gz YUSBWMJKUXIAJR-UHFFFAOYSA-N -2 0 352.343 2.283 40 0 FEABRL Cc1c([N-]S(=O)(=O)c2cnn(C3CCOCC3)c2)cccc1C(=O)[O-] ZINC000269638248 329536253 /nfs/dbraw/zinc/53/62/53/329536253.db2.gz BDKOBAJVHJWMGD-UHFFFAOYSA-N -2 0 365.411 2.042 40 0 FEABRL COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000223368934 209192009 /nfs/dbraw/zinc/19/20/09/209192009.db2.gz QNQOPSTWBCTSOK-UHFFFAOYSA-N -2 0 353.327 2.111 40 0 FEABRL COC(=O)c1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1 ZINC000223369008 222776559 /nfs/dbraw/zinc/77/65/59/222776559.db2.gz ZOASBVYICCCAAB-UHFFFAOYSA-N -2 0 353.327 2.111 40 0 FEABRL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c1 ZINC000007230425 539451165 /nfs/dbraw/zinc/45/11/65/539451165.db2.gz BTMBZSYYXRVKEN-UHFFFAOYSA-N -2 0 353.327 2.096 40 0 FEABRL O=C([O-])COc1ccc(-c2coc3cc(OCC(=O)[O-])ccc3c2=O)cc1 ZINC000013864255 211064300 /nfs/dbraw/zinc/06/43/00/211064300.db2.gz HEXJPMBYSPGFTM-UHFFFAOYSA-N -2 0 370.313 2.387 40 0 FEABRL COc1ccc(C([O-])=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100404943 536561136 /nfs/dbraw/zinc/56/11/36/536561136.db2.gz ZGMBUQAYCDZHRH-FOCLMDBBSA-N -2 0 368.345 2.256 40 0 FEABRL O=C([O-])c1cc(NC(=O)c2cnc3ccccc3c2O)cc(C(=O)[O-])c1 ZINC000005491525 539412144 /nfs/dbraw/zinc/41/21/44/539412144.db2.gz HYHCEAUFHPVINP-UHFFFAOYSA-N -2 0 352.302 2.177 40 0 FEABRL COc1ccc(C)cc1NC(=O)COc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000217728513 222673552 /nfs/dbraw/zinc/67/35/52/222673552.db2.gz HBQREHGNQIKADL-UHFFFAOYSA-N -2 0 359.334 2.418 40 0 FEABRL CCc1nc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])n[nH]1 ZINC000213409425 571307625 /nfs/dbraw/zinc/30/76/25/571307625.db2.gz ASUHADOCVMEJOZ-OQZOHAQUSA-N -2 0 371.422 2.467 40 0 FEABRL C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)[O-])[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118924251 543661321 /nfs/dbraw/zinc/66/13/21/543661321.db2.gz CJYUFWOVLMFZOX-HOYBRIFYSA-N -2 0 366.454 2.270 40 0 FEABRL CCc1nc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])n[nH]1 ZINC000213409379 571307666 /nfs/dbraw/zinc/30/76/66/571307666.db2.gz ASUHADOCVMEJOZ-AUWXEVLLSA-N -2 0 371.422 2.467 40 0 FEABRL CC(=O)Nc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000223370299 548719882 /nfs/dbraw/zinc/71/98/82/548719882.db2.gz PUVBCZKRAXSAMI-UHFFFAOYSA-N -2 0 352.343 2.283 40 0 FEABRL COc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2F)cc1OC ZINC000007230503 539452481 /nfs/dbraw/zinc/45/24/81/539452481.db2.gz OOQRAZUMFHZWRI-UHFFFAOYSA-N -2 0 355.343 2.342 40 0 FEABRL Cc1nnc(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])[nH]1 ZINC000409195474 570738442 /nfs/dbraw/zinc/73/84/42/570738442.db2.gz VDRGBEBOCQUPAB-FMNNIJNLSA-N -2 0 357.395 2.213 40 0 FEABRL COc1ccc(C([O-])=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000100404945 536568755 /nfs/dbraw/zinc/56/87/55/536568755.db2.gz ZGMBUQAYCDZHRH-NXVVXOECSA-N -2 0 368.345 2.256 40 0 FEABRL CCC(c1c([O-])c2cccnc2[nH]c1=O)c1c([O-])c2cccnc2[nH]c1=O ZINC000006024357 539421217 /nfs/dbraw/zinc/42/12/17/539421217.db2.gz KSLZTYDWQWDPIB-UHFFFAOYSA-N -2 0 364.361 2.113 40 0 FEABRL Cc1n[nH]c(SC(=Cc2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)[O-])n1 ZINC000006588199 539430666 /nfs/dbraw/zinc/43/06/66/539430666.db2.gz VDRGBEBOCQUPAB-OXBCTQFSSA-N -2 0 357.395 2.213 40 0 FEABRL Nc1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1S(=O)(=O)[O-] ZINC000016892865 539637252 /nfs/dbraw/zinc/63/72/52/539637252.db2.gz DCYBHNIOTZBCFS-UHFFFAOYSA-N -2 0 357.369 2.178 40 0 FEABRL