smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCc1c([O-])c2c(=O)nc(C)[nH]c2oc1=O ZINC000104238344 358953518 /nfs/dbraw/zinc/95/35/18/358953518.db2.gz MQAKLVSVHALHKB-UHFFFAOYSA-N -1 2 250.254 1.645 40 0 CDABLM CC(=O)[C@@](C)(O)[C@@H](O[P@@](=O)([O-])O)c1ccccc1 ZINC000001621187 278233531 /nfs/dbraw/zinc/23/35/31/278233531.db2.gz RLWGDFPKATZCHV-WDEREUQCSA-N -1 2 274.209 1.177 40 0 CDABLM CC(=O)[C@@](C)(O)[C@@H](O[P@](=O)([O-])O)c1ccccc1 ZINC000001621187 278233532 /nfs/dbraw/zinc/23/35/32/278233532.db2.gz RLWGDFPKATZCHV-WDEREUQCSA-N -1 2 274.209 1.177 40 0 CDABLM O=C(O)c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[n-]1 ZINC000100690960 304220425 /nfs/dbraw/zinc/22/04/25/304220425.db2.gz ILGYITRFAGAYTB-UHFFFAOYSA-N -1 2 272.182 1.883 40 0 CDABLM CC(=O)[C@@](C)(O)[C@H](O[P@@](=O)([O-])O)c1ccccc1 ZINC000001621185 278233464 /nfs/dbraw/zinc/23/34/64/278233464.db2.gz RLWGDFPKATZCHV-GHMZBOCLSA-N -1 2 274.209 1.177 40 0 CDABLM CC(=O)[C@@](C)(O)[C@H](O[P@](=O)([O-])O)c1ccccc1 ZINC000001621185 278233466 /nfs/dbraw/zinc/23/34/66/278233466.db2.gz RLWGDFPKATZCHV-GHMZBOCLSA-N -1 2 274.209 1.177 40 0 CDABLM O=C([O-])c1c[nH]n2c1nc(-c1cccnc1)cc2=O ZINC000110756250 186321480 /nfs/dbraw/zinc/32/14/80/186321480.db2.gz OZQXZFXAYHEHJJ-UHFFFAOYSA-N -1 2 256.221 1.195 40 0 CDABLM CC(=O)N[C@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)[O-] ZINC000013349851 356345370 /nfs/dbraw/zinc/34/53/70/356345370.db2.gz JXTXIPSILLOFNY-SECBINFHSA-N -1 2 292.118 1.831 40 0 CDABLM CC(=O)NC(C(=O)[O-])(C(=O)O)c1csc2ccccc21 ZINC000001701093 278078180 /nfs/dbraw/zinc/07/81/80/278078180.db2.gz WVSMASHXLIPYMG-UHFFFAOYSA-N -1 2 293.300 1.402 40 0 CDABLM Cn1cc([C@H]2N[C@@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408819389 363536432 /nfs/dbraw/zinc/53/64/32/363536432.db2.gz RSDXCDXUWLFAHW-PWSUYJOCSA-N -1 2 262.334 1.967 40 0 CDABLM O=C([O-])c1c[nH]n2c1nc(-c1ccncc1)cc2=O ZINC000096516641 390534542 /nfs/dbraw/zinc/53/45/42/390534542.db2.gz KIPMEWZJCDYBST-UHFFFAOYSA-N -1 2 256.221 1.195 40 0 CDABLM Cc1cccc(NS(=O)(=O)c2ccsc2C(=O)[O-])n1 ZINC000015424127 356415557 /nfs/dbraw/zinc/41/55/57/356415557.db2.gz QBAAIGASHMQWRS-UHFFFAOYSA-N -1 2 298.345 1.951 40 0 CDABLM O=C([O-])c1ccccc1S(O)=CC(=O)N1CCCCC1 ZINC000037922794 424633169 /nfs/dbraw/zinc/63/31/69/424633169.db2.gz KETVUTQLDPLPDJ-FQEVSTJZSA-N -1 2 295.360 1.505 40 0 CDABLM CC(=O)N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(=O)[O-] ZINC000013349846 356345265 /nfs/dbraw/zinc/34/52/65/356345265.db2.gz JXTXIPSILLOFNY-VIFPVBQESA-N -1 2 292.118 1.831 40 0 in-vitro CDABLM O=C([O-])c1sccc1S(=O)(=O)Nc1ccccn1 ZINC000015424130 356415772 /nfs/dbraw/zinc/41/57/72/356415772.db2.gz ITUOHMMENIOUEY-UHFFFAOYSA-N -1 2 284.318 1.642 40 0 CDABLM Cc1ccc(S(=O)(=O)Nc2nccs2)cc1C(=O)[O-] ZINC000019993801 374835339 /nfs/dbraw/zinc/83/53/39/374835339.db2.gz RNSNQHVJOHKUBQ-UHFFFAOYSA-N -1 2 298.345 1.951 40 0 CDABLM Cc1nnc(SCc2ccc(C(=O)[O-])cc2)[nH]c1=O ZINC000000415568 261184499 /nfs/dbraw/zinc/18/44/99/261184499.db2.gz OCOWVVNFLOXEOR-UHFFFAOYSA-N -1 2 277.305 1.876 40 0 CDABLM O=C(Nc1ccccc1)c1ccc([P@](=O)([O-])O)cc1 ZINC000001684238 355946941 /nfs/dbraw/zinc/94/69/41/355946941.db2.gz PNMBNPMFUIGSDG-UHFFFAOYSA-N -1 2 277.216 1.742 40 0 CDABLM O=C(Nc1ccccc1)c1ccc([P@@](=O)([O-])O)cc1 ZINC000001684238 355946943 /nfs/dbraw/zinc/94/69/43/355946943.db2.gz PNMBNPMFUIGSDG-UHFFFAOYSA-N -1 2 277.216 1.742 40 0 CDABLM Cn1cc([C@H]2N[C@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408819388 363537037 /nfs/dbraw/zinc/53/70/37/363537037.db2.gz RSDXCDXUWLFAHW-JQWIXIFHSA-N -1 2 262.334 1.967 40 0 CDABLM COC[C@H](C)/C(C(=O)[O-])=C(/C(=O)O)[C@@H](C)COC ZINC000113277160 350662820 /nfs/dbraw/zinc/66/28/20/350662820.db2.gz FJXFQDNIAWNBJP-SUYFDSAASA-N -1 2 260.286 1.017 40 0 CDABLM CC(C)SCCOC(=O)C1C2CCC(O2)C1C(=O)[O-] ZINC000104161965 538452899 /nfs/dbraw/zinc/45/28/99/538452899.db2.gz NVXLNAHUHMADBS-NAKRPEOUSA-N -1 2 288.365 1.549 40 0 CDABLM O=C([O-])c1ccccc1S(O)=CC(=O)N1CCCCC1 ZINC000037922793 424633039 /nfs/dbraw/zinc/63/30/39/424633039.db2.gz KETVUTQLDPLPDJ-HXUWFJFHSA-N -1 2 295.360 1.505 40 0 CDABLM O=C([O-])c1cc2cc(Br)c(O)cc2oc1=O ZINC000072219784 390426169 /nfs/dbraw/zinc/42/61/69/390426169.db2.gz LZARJDZEFFIBBM-UHFFFAOYSA-N -1 2 285.049 1.959 40 0 CDABLM O=C([O-])c1[nH]oc(=O)c1C(=O)c1ccc(Cl)cc1 ZINC000224967460 359540299 /nfs/dbraw/zinc/54/02/99/359540299.db2.gz MVQIGONDBIZBSM-UHFFFAOYSA-N -1 2 267.624 1.963 40 0 CDABLM O=C(C[C@@H]1SC(=O)NC1=O)Nc1ccccc1[S-] ZINC000015057243 356405053 /nfs/dbraw/zinc/40/50/53/356405053.db2.gz ASNSGEGXOTZLLD-QMMMGPOBSA-N -1 2 282.346 1.656 40 0 CDABLM Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(=O)[O-] ZINC000026507452 367743167 /nfs/dbraw/zinc/74/31/67/367743167.db2.gz UUPFTNZCPNPVJT-UHFFFAOYSA-N -1 2 261.233 1.093 40 0 CDABLM O=Cc1cc(Br)c(O)c(CC(=O)[O-])c1 ZINC000225721853 333182179 /nfs/dbraw/zinc/18/21/79/333182179.db2.gz KRQCUHQMKUWDDW-UHFFFAOYSA-N -1 2 259.055 1.594 40 0 CDABLM [NH3+]C[C@H](c1cccc(Cl)c1)[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000253614367 362443169 /nfs/dbraw/zinc/44/31/69/362443169.db2.gz OFYQCQTXNGVHCI-ZYHUDNBSSA-N -1 2 268.744 1.746 40 0 CDABLM CC(C)(C)OC(=O)N1CC[C@@H](C(C(=O)[O-])C(=O)O)C1 ZINC000113626754 333226231 /nfs/dbraw/zinc/22/62/31/333226231.db2.gz YVURRNSWNKXGGT-SSDOTTSWSA-N -1 2 273.285 1.029 40 0 CDABLM CC(=O)[C@](C)(O)[C@H](O[P@@](=O)([O-])O)c1ccccc1 ZINC000001621184 278239406 /nfs/dbraw/zinc/23/94/06/278239406.db2.gz RLWGDFPKATZCHV-MNOVXSKESA-N -1 2 274.209 1.177 40 0 CDABLM CC(=O)[C@](C)(O)[C@H](O[P@](=O)([O-])O)c1ccccc1 ZINC000001621184 278239408 /nfs/dbraw/zinc/23/94/08/278239408.db2.gz RLWGDFPKATZCHV-MNOVXSKESA-N -1 2 274.209 1.177 40 0 CDABLM [NH3+]c1ccc(N2CCC[C@@H](C(=O)[O-])C2)c(C(=O)[O-])c1 ZINC000408712831 356099628 /nfs/dbraw/zinc/09/96/28/356099628.db2.gz VNIVXYUWLZXJHE-MRVPVSSYSA-N -1 2 264.281 1.268 40 0 CDABLM O=C([O-])CSCc1nc(=O)c2sccc2[nH]1 ZINC000006909682 170254559 /nfs/dbraw/zinc/25/45/59/170254559.db2.gz VXMMSTOBVLDQSG-UHFFFAOYSA-N -1 2 256.308 1.302 40 0 CDABLM O=C(C[C@H]1SC(=O)NC1=O)Nc1ccccc1[S-] ZINC000015057246 356405283 /nfs/dbraw/zinc/40/52/83/356405283.db2.gz ASNSGEGXOTZLLD-MRVPVSSYSA-N -1 2 282.346 1.656 40 0 CDABLM O=C([N-]CCCCCNC(=O)C(F)(F)F)C(F)(F)F ZINC000003159279 359058575 /nfs/dbraw/zinc/05/85/75/359058575.db2.gz LQCOHXSDZMOFQF-UHFFFAOYSA-N -1 2 294.195 1.514 40 0 CDABLM CC(C)n1cc(C(=O)O)c(=O)c2ccc(C(=O)[O-])cc21 ZINC000040174357 174200244 /nfs/dbraw/zinc/20/02/44/174200244.db2.gz TXPJOMJYUAMFCM-UHFFFAOYSA-N -1 2 275.260 1.979 40 0 CDABLM O=C([O-])c1ccc(-n2ccc(=O)cc2)cc1C(=O)O ZINC000258024457 190038459 /nfs/dbraw/zinc/03/84/59/190038459.db2.gz NTUOVEDJBXGBQU-UHFFFAOYSA-O -1 2 260.225 1.065 40 0 CDABLM O=[P@@]([O-])(O)c1ccc(I)cc1 ZINC000001725594 355949510 /nfs/dbraw/zinc/94/95/10/355949510.db2.gz JYYQBKVHXNUMJT-UHFFFAOYSA-N -1 2 283.989 1.094 40 0 CDABLM O=[P@]([O-])(O)c1ccc(I)cc1 ZINC000001725594 355949511 /nfs/dbraw/zinc/94/95/11/355949511.db2.gz JYYQBKVHXNUMJT-UHFFFAOYSA-N -1 2 283.989 1.094 40 0 CDABLM O=C([O-])c1c[nH]n2c1nc(-c1ccccn1)cc2=O ZINC000096516637 390269408 /nfs/dbraw/zinc/26/94/08/390269408.db2.gz ONAHTEFYINCECD-UHFFFAOYSA-N -1 2 256.221 1.195 40 0 CDABLM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1nccs1 ZINC000020545574 171243559 /nfs/dbraw/zinc/24/35/59/171243559.db2.gz XKKARNZTCKWGDJ-UHFFFAOYSA-N -1 2 298.345 1.951 40 0 CDABLM CC(=O)[C@](C)(O)[C@@H](O[P@@](=O)([O-])O)c1ccccc1 ZINC000001621186 278239511 /nfs/dbraw/zinc/23/95/11/278239511.db2.gz RLWGDFPKATZCHV-QWRGUYRKSA-N -1 2 274.209 1.177 40 0 CDABLM CC(=O)[C@](C)(O)[C@@H](O[P@](=O)([O-])O)c1ccccc1 ZINC000001621186 278239512 /nfs/dbraw/zinc/23/95/12/278239512.db2.gz RLWGDFPKATZCHV-QWRGUYRKSA-N -1 2 274.209 1.177 40 0 CDABLM O=C([O-])c1ccccc1-n1cnc(CNc2cnccn2)c1 ZINC000257324825 190034169 /nfs/dbraw/zinc/03/41/69/190034169.db2.gz WQJAEARCUVAMLW-UHFFFAOYSA-N -1 2 295.302 1.973 40 0 CDABLM COC[C@H](C)/C(C(=O)O)=C(/C(=O)[O-])[C@H](C)COC ZINC000113277158 350662531 /nfs/dbraw/zinc/66/25/31/350662531.db2.gz FJXFQDNIAWNBJP-JWBRLRJHSA-N -1 2 260.286 1.017 40 0 CDABLM COC[C@H](C)/C(C(=O)[O-])=C(/C(=O)O)[C@H](C)COC ZINC000113277158 350662535 /nfs/dbraw/zinc/66/25/35/350662535.db2.gz FJXFQDNIAWNBJP-JWBRLRJHSA-N -1 2 260.286 1.017 40 0 CDABLM O=[P@@]([O-])(O)c1ccccc1I ZINC000003086387 355992997 /nfs/dbraw/zinc/99/29/97/355992997.db2.gz LPKPRLQRAHYQCQ-UHFFFAOYSA-N -1 2 283.989 1.094 40 0 CDABLM O=[P@]([O-])(O)c1ccccc1I ZINC000003086387 355993001 /nfs/dbraw/zinc/99/30/01/355993001.db2.gz LPKPRLQRAHYQCQ-UHFFFAOYSA-N -1 2 283.989 1.094 40 0 CDABLM Cc1cccnc1NS(=O)(=O)c1ccsc1C(=O)[O-] ZINC000015424132 356415747 /nfs/dbraw/zinc/41/57/47/356415747.db2.gz IUFFQPURGRUCDJ-UHFFFAOYSA-N -1 2 298.345 1.951 40 0 CDABLM [NH3+]c1ccc(N2CCC[C@H](C(=O)[O-])C2)c(C(=O)[O-])c1 ZINC000408712832 356098850 /nfs/dbraw/zinc/09/88/50/356098850.db2.gz VNIVXYUWLZXJHE-QMMMGPOBSA-N -1 2 264.281 1.268 40 0 CDABLM Cc1ccc([P@@](=O)([O-])O)c(Br)c1 ZINC000001870272 355953714 /nfs/dbraw/zinc/95/37/14/355953714.db2.gz YGAFWJZIVXGPIB-UHFFFAOYSA-N -1 2 251.016 1.561 40 0 CDABLM Cc1ccc([P@](=O)([O-])O)c(Br)c1 ZINC000001870272 355953716 /nfs/dbraw/zinc/95/37/16/355953716.db2.gz YGAFWJZIVXGPIB-UHFFFAOYSA-N -1 2 251.016 1.561 40 0 CDABLM Cc1ccc([NH+](CCC(=O)[O-])CCC(=O)[O-])cc1 ZINC000004806310 301621245 /nfs/dbraw/zinc/62/12/45/301621245.db2.gz XNPVRRADDRKICP-UHFFFAOYSA-N -1 2 251.282 1.751 40 0 CDABLM