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([O-])C(C(=O)O)C1CCCCCC1 ZINC000005566804 187247560 /nfs/dbraw/zinc/24/75/60/187247560.db2.gz IJIFDBVPIQGMKO-UHFFFAOYSA-N -1 2 200.234 1.742 40 0 BDABLM Cc1ccc([P@@](=O)([O-])O)cc1Cl ZINC000001870294 383937829 /nfs/dbraw/zinc/93/78/29/383937829.db2.gz NMXDAIBQNUHEHE-UHFFFAOYSA-N -1 2 206.565 1.451 40 0 BDABLM Cc1ccc([P@](=O)([O-])O)cc1Cl ZINC000001870294 383937835 /nfs/dbraw/zinc/93/78/35/383937835.db2.gz NMXDAIBQNUHEHE-UHFFFAOYSA-N -1 2 206.565 1.451 40 0 BDABLM Cc1ccc(CC(C)(C(=O)[O-])C(=O)O)cc1 ZINC000003848645 346582117 /nfs/dbraw/zinc/58/21/17/346582117.db2.gz JONZCYQJADMMKA-UHFFFAOYSA-N -1 2 222.240 1.713 40 0 BDABLM O=C(O)c1cc(=O)n(-c2cccc(Cl)c2)[n-]1 ZINC000100690949 384651968 /nfs/dbraw/zinc/65/19/68/384651968.db2.gz GQWRDPHGPXHTMT-UHFFFAOYSA-N -1 2 238.630 1.517 40 0 BDABLM CC(C)CC1CC(C(=O)[O-])(C(=O)O)C1 ZINC000085393733 166785876 /nfs/dbraw/zinc/78/58/76/166785876.db2.gz QBYPISLONMZKEL-UHFFFAOYSA-N -1 2 200.234 1.598 40 0 BDABLM O=C([O-])c1ccc(Nc2nc(O)cc(=O)[nH]2)cc1 ZINC000055134791 384869816 /nfs/dbraw/zinc/86/98/16/384869816.db2.gz KJHMOQFNHKRFMO-UHFFFAOYSA-N -1 2 247.210 1.040 40 0 BDABLM O=C([O-])c1ccc(NC2=NC(=O)CC(=O)N2)cc1 ZINC000055134791 384869824 /nfs/dbraw/zinc/86/98/24/384869824.db2.gz KJHMOQFNHKRFMO-UHFFFAOYSA-N -1 2 247.210 1.040 40 0 BDABLM O=C([O-])c1cc2cc(Cl)c(O)cc2oc1=O ZINC000026522533 343106598 /nfs/dbraw/zinc/10/65/98/343106598.db2.gz WLIDEHHOQNJOIW-UHFFFAOYSA-N -1 2 240.598 1.850 40 0 BDABLM O=C([O-])C1(C(=O)O)CC(Cc2ccccc2)C1 ZINC000085393967 385159833 /nfs/dbraw/zinc/15/98/33/385159833.db2.gz RCHDILHFCCAHDW-UHFFFAOYSA-N -1 2 234.251 1.795 40 0 BDABLM CC(C)O[C@](CC(=O)O)(C(=O)[O-])C(C)C ZINC000005225803 342760592 /nfs/dbraw/zinc/76/05/92/342760592.db2.gz DQOODBSVDOAUMP-JTQLQIEISA-N -1 2 218.249 1.366 40 0 BDABLM Cc1nc(C2CN(c3cccc[nH+]3)C2)cc(=O)[nH]1 ZINC000072381752 187276765 /nfs/dbraw/zinc/27/67/65/187276765.db2.gz NIAZZDOKVJAELH-UHFFFAOYSA-N -1 2 242.282 1.489 40 0 BDABLM Nc1cccc(-c2ncc(C(=O)[O-])c(O)n2)c1 ZINC000144055795 384751840 /nfs/dbraw/zinc/75/18/40/384751840.db2.gz MQXZXDZVDCBYDW-UHFFFAOYSA-N -1 2 231.211 1.130 40 0 BDABLM O=C([O-])c1cc(=O)n(-c2ccccc2F)[nH]1 ZINC000042411238 343436228 /nfs/dbraw/zinc/43/62/28/343436228.db2.gz AYLZHMULWXHHOE-UHFFFAOYSA-N -1 2 222.175 1.415 40 0 BDABLM O=C([O-])C(F)(CCCc1ccccc1)C(=O)O ZINC000585142579 344176047 /nfs/dbraw/zinc/17/60/47/344176047.db2.gz LKXAFISCFXVOGY-UHFFFAOYSA-N -1 2 240.230 1.887 40 0 BDABLM O=[P@@]([O-])(O)c1ccccc1Br ZINC000001600101 383909131 /nfs/dbraw/zinc/90/91/31/383909131.db2.gz JFSDFUSYPBGANG-UHFFFAOYSA-N -1 2 236.989 1.252 40 0 BDABLM O=[P@]([O-])(O)c1ccccc1Br ZINC000001600101 383909138 /nfs/dbraw/zinc/90/91/38/383909138.db2.gz JFSDFUSYPBGANG-UHFFFAOYSA-N -1 2 236.989 1.252 40 0 BDABLM O=C([O-])C1(C(=O)O)[C@@H]2CCCCCC[C@H]21 ZINC000003852248 384871462 /nfs/dbraw/zinc/87/14/62/384871462.db2.gz LGOHMXCZCZCTLH-HTQZYQBOSA-N -1 2 212.245 1.742 40 0 BDABLM O=[P@@]([O-])(O)c1cccc(Br)c1 ZINC000001693870 383925282 /nfs/dbraw/zinc/92/52/82/383925282.db2.gz FVXYXYBKMLOQGI-UHFFFAOYSA-N -1 2 236.989 1.252 40 0 BDABLM O=[P@]([O-])(O)c1cccc(Br)c1 ZINC000001693870 383925290 /nfs/dbraw/zinc/92/52/90/383925290.db2.gz FVXYXYBKMLOQGI-UHFFFAOYSA-N -1 2 236.989 1.252 40 0 BDABLM O=C([O-])C1=C[C@@H]2C=C(Cl)C=C[C@H]2OC1=O ZINC000001705116 383926260 /nfs/dbraw/zinc/92/62/60/383926260.db2.gz WRZTVJCAWPFAED-YLWLKBPMSA-N -1 2 226.615 1.232 40 0 BDABLM O=C([O-])c1cc(=O)[nH]n1-c1ccccc1Cl ZINC000214270141 490281388 /nfs/dbraw/zinc/28/13/88/490281388.db2.gz VJLXGYRJRFZPAL-UHFFFAOYSA-N -1 2 238.630 1.517 40 0 BDABLM O=C(O)/C=C(/Cc1ccccc1)C(=O)[O-] ZINC000016970432 384775094 /nfs/dbraw/zinc/77/50/94/384775094.db2.gz PGHYAIXOPQQRJA-CLFYSBASSA-N -1 2 206.197 1.325 40 0 BDABLM O=C([O-])C1(C(=O)O)[C@@H]2CCCCCC[C@@H]21 ZINC000003852245 384871589 /nfs/dbraw/zinc/87/15/89/384871589.db2.gz LGOHMXCZCZCTLH-OCAPTIKFSA-N -1 2 212.245 1.742 40 0 BDABLM C[Si]1(C)CCCC(C(=O)[O-])(C(=O)O)C1 ZINC000195760964 386704841 /nfs/dbraw/zinc/70/48/41/386704841.db2.gz KFALGHZWAOVYCB-UHFFFAOYSA-N -1 2 216.309 1.644 40 0 BDABLM CC(C)(c1ccccc1)C(C(=O)[O-])C(=O)O ZINC000001722297 387552584 /nfs/dbraw/zinc/55/25/84/387552584.db2.gz JUWWNFJHVAYDKK-UHFFFAOYSA-N -1 2 222.240 1.750 40 0 BDABLM O=C([O-])C(CCCc1ccccc1)C(=O)O ZINC000001602506 383913259 /nfs/dbraw/zinc/91/32/59/383913259.db2.gz KRZLPCLVDVLDJZ-UHFFFAOYSA-N -1 2 222.240 1.795 40 0 BDABLM O=C([O-])C1=C[C@@H]2C=C(Cl)C=C[C@@H]2OC1=O ZINC000001705117 383925330 /nfs/dbraw/zinc/92/53/30/383925330.db2.gz WRZTVJCAWPFAED-XNCJUZBTSA-N -1 2 226.615 1.232 40 0 BDABLM O=C([O-])C1=C[C@H]2C=C(Cl)C=C[C@@H]2OC1=O ZINC000001705119 383926337 /nfs/dbraw/zinc/92/63/37/383926337.db2.gz WRZTVJCAWPFAED-XRGYYRRGSA-N -1 2 226.615 1.232 40 0 BDABLM O=C([O-])C1(C(=O)O)C[C@H]2CC=CC[C@@H]2C1 ZINC000001705746 384449249 /nfs/dbraw/zinc/44/92/49/384449249.db2.gz HBIGXAYPFWAMMO-HTQZYQBOSA-N -1 2 210.229 1.518 40 0 BDABLM O=C(O)/C=C(/CCc1ccccc1)C(=O)[O-] ZINC000016970440 384477213 /nfs/dbraw/zinc/47/72/13/384477213.db2.gz IXUQTPTVYFFSHS-NTMALXAHSA-N -1 2 220.224 1.715 40 0 BDABLM O=C([O-])C1(C(=O)O)[C@H]2CCCCCC[C@@H]21 ZINC000003852246 384873482 /nfs/dbraw/zinc/87/34/82/384873482.db2.gz LGOHMXCZCZCTLH-YUMQZZPRSA-N -1 2 212.245 1.742 40 0 BDABLM Cc1ccc(C[C@@H](CC(=O)O)C(=O)[O-])cc1 ZINC000000249048 342681381 /nfs/dbraw/zinc/68/13/81/342681381.db2.gz CBRJMHNWUUTCDW-JTQLQIEISA-N -1 2 222.240 1.713 40 0 BDABLM CC(C)O[C@@](CC(=O)O)(C(=O)[O-])C(C)C ZINC000005225807 342760552 /nfs/dbraw/zinc/76/05/52/342760552.db2.gz DQOODBSVDOAUMP-SNVBAGLBSA-N -1 2 218.249 1.366 40 0 BDABLM CC(C)c1cc(C(=O)[O-])nc(N(C)C)n1 ZINC000032012148 167570562 /nfs/dbraw/zinc/57/05/62/167570562.db2.gz XQSBKCOUOLCVRH-UHFFFAOYSA-N -1 2 209.249 1.364 40 0 BDABLM CC(C)C(C(=O)[O-])(C(=O)O)c1ccccc1 ZINC000003850121 346582147 /nfs/dbraw/zinc/58/21/47/346582147.db2.gz UCVDDOYNNJKCLL-UHFFFAOYSA-N -1 2 222.240 1.750 40 0 BDABLM O=c1ccc2ccc(O[P@](=O)([O-])O)cc2o1 ZINC000001637753 183001104 /nfs/dbraw/zinc/00/11/04/183001104.db2.gz CVOMRWJNUPHWRW-UHFFFAOYSA-N -1 2 242.123 1.265 40 0 BDABLM O=c1ccc2ccc(O[P@@](=O)([O-])O)cc2o1 ZINC000001637753 183001106 /nfs/dbraw/zinc/00/11/06/183001106.db2.gz CVOMRWJNUPHWRW-UHFFFAOYSA-N -1 2 242.123 1.265 40 0 BDABLM O=C([O-])C1(C(=O)O)CC[C@@H]1c1ccccc1 ZINC000004350195 385571469 /nfs/dbraw/zinc/57/14/69/385571469.db2.gz XUUXKHXLMLVJJP-SECBINFHSA-N -1 2 220.224 1.720 40 0 BDABLM O=C([O-])[C@@]12CC1=C(O)c1ccccc1O2 ZINC000085392617 385159867 /nfs/dbraw/zinc/15/98/67/385159867.db2.gz QSIZZYYLHZVVLH-RDDDGLTNSA-N -1 2 204.181 1.105 40 0 BDABLM O=C([O-])[C@]12CC1=C(O)c1ccccc1O2 ZINC000085392612 385159577 /nfs/dbraw/zinc/15/95/77/385159577.db2.gz QSIZZYYLHZVVLH-CPCISQLKSA-N -1 2 204.181 1.105 40 0 BDABLM CC(Cc1ccccc1)(C(=O)[O-])C(=O)O ZINC000003844125 386548231 /nfs/dbraw/zinc/54/82/31/386548231.db2.gz ZKNCHFIFMHZVCK-UHFFFAOYSA-N -1 2 208.213 1.405 40 0 BDABLM O=C([O-])c1cc(=O)[nH]n1-c1ccc(Cl)cc1 ZINC000214269971 582678567 /nfs/dbraw/zinc/67/85/67/582678567.db2.gz BVFOWKBIWGYMMI-UHFFFAOYSA-N -1 2 238.630 1.517 40 0 BDABLM O=C([O-])C(Cc1c[nH]c2ccccc12)C(=O)O ZINC000001690614 188274264 /nfs/dbraw/zinc/27/42/64/188274264.db2.gz ITCBQDSHBFHATN-UHFFFAOYSA-N -1 2 233.223 1.496 40 0 BDABLM Cc1ccccc1CC(C(=O)[O-])C(=O)O ZINC000002557978 179260619 /nfs/dbraw/zinc/26/06/19/179260619.db2.gz YVWCGEMMBLBBOC-UHFFFAOYSA-N -1 2 208.213 1.323 40 0 BDABLM O=C([O-])C1(C(=O)O)C[C@@H]2CC=CC[C@H]2C1 ZINC000001705743 384449621 /nfs/dbraw/zinc/44/96/21/384449621.db2.gz HBIGXAYPFWAMMO-YUMQZZPRSA-N -1 2 210.229 1.518 40 0 BDABLM CC1CCC(CC(=O)O)(C(=O)[O-])CC1 ZINC000001651951 168152229 /nfs/dbraw/zinc/15/22/29/168152229.db2.gz GTQIKPOXUMNLOC-UHFFFAOYSA-N -1 2 200.234 1.742 40 0 BDABLM COc1ccc(Cl)cc1[P@@](=O)([O-])O ZINC000001870287 175122060 /nfs/dbraw/zinc/12/20/60/175122060.db2.gz OBFRAVXLJWXMHT-UHFFFAOYSA-N -1 2 222.564 1.152 40 0 BDABLM COc1ccc(Cl)cc1[P@](=O)([O-])O ZINC000001870287 175122062 /nfs/dbraw/zinc/12/20/62/175122062.db2.gz OBFRAVXLJWXMHT-UHFFFAOYSA-N -1 2 222.564 1.152 40 0 BDABLM O=C([O-])c1cc(=O)[nH]n1-c1cccc(Cl)c1 ZINC000214270058 490281293 /nfs/dbraw/zinc/28/12/93/490281293.db2.gz IWZNLTHLMHCNRJ-UHFFFAOYSA-N -1 2 238.630 1.517 40 0 BDABLM O=C([O-])C1(C(=O)O)C[C@H]2CC=CC[C@H]2C1 ZINC000001705744 384449092 /nfs/dbraw/zinc/44/90/92/384449092.db2.gz HBIGXAYPFWAMMO-OCAPTIKFSA-N -1 2 210.229 1.518 40 0 BDABLM O=C([O-])C1(C(=O)O)C[C@@H]1c1ccccc1 ZINC000004765674 385608093 /nfs/dbraw/zinc/60/80/93/385608093.db2.gz TYTIFABDVSLOJD-MRVPVSSYSA-N -1 2 206.197 1.330 40 0 BDABLM O=C([O-])C1(C(=O)O)C[C@H]1c1ccccc1 ZINC000004765669 385608493 /nfs/dbraw/zinc/60/84/93/385608493.db2.gz TYTIFABDVSLOJD-QMMMGPOBSA-N -1 2 206.197 1.330 40 0 BDABLM O=C([O-])Cc1c(O)cnn1-c1ccccc1 ZINC000225770188 527637403 /nfs/dbraw/zinc/63/74/03/527637403.db2.gz ZYKCKFBUWXYSLM-UHFFFAOYSA-N -1 2 218.212 1.205 40 0 BDABLM Cc1ccc(C[C@H](CC(=O)O)C(=O)[O-])cc1 ZINC000000249050 342681282 /nfs/dbraw/zinc/68/12/82/342681282.db2.gz CBRJMHNWUUTCDW-SNVBAGLBSA-N -1 2 222.240 1.713 40 0 BDABLM Cc1nc([C@@H]2COCC[N@@H+]2CC2CC2)cc(=O)[nH]1 ZINC000257277053 188369550 /nfs/dbraw/zinc/36/95/50/188369550.db2.gz NWGLGGJFDVGDLE-LBPRGKRZSA-N -1 2 249.314 1.274 40 0 BDABLM O=C([O-])[C@@]12CC1=C(O)c1ccccc1O2 ZINC000103702384 358132350 /nfs/dbraw/zinc/13/23/50/358132350.db2.gz QSIZZYYLHZVVLH-WRWORJQWSA-N -1 2 204.181 1.105 40 0 BDABLM O=C([O-])Cn1c(=O)c2sccc2[nH]c1=S ZINC000000425436 386328148 /nfs/dbraw/zinc/32/81/48/386328148.db2.gz VAJQSHGYXCSNSZ-UHFFFAOYSA-N -1 2 242.281 1.205 40 0 BDABLM COc1ccc2c(c1)C(=O)C(C(C)=O)C([O-])=N2 ZINC000008603317 175229021 /nfs/dbraw/zinc/22/90/21/175229021.db2.gz HBWMCJRGJNEKJE-UHFFFAOYSA-N -1 2 233.223 1.857 40 0 BDABLM O=C([O-])C(Nc1ccc2ccccc2c1)C(=O)O ZINC000001675914 383921546 /nfs/dbraw/zinc/92/15/46/383921546.db2.gz IWMBSZFOVOGAKC-UHFFFAOYSA-N -1 2 245.234 1.790 40 0 BDABLM C[C@H](C1CC1)n1[nH]c2c(c1=O)CC[NH2+]C2 ZINC000110751842 384410116 /nfs/dbraw/zinc/41/01/16/384410116.db2.gz UQGHYBLHVUFZRP-SSDOTTSWSA-N -1 2 207.277 1.205 40 0 BDABLM O=C([O-])C1(C(=O)O)CC2(CC3(CC(=O)C3)C2)C1 ZINC000096528026 385273610 /nfs/dbraw/zinc/27/36/10/385273610.db2.gz HFPKMAJAQBKSET-UHFFFAOYSA-N -1 2 238.239 1.065 40 0 BDABLM O=C([O-])CC(=O)Nc1ccccc1S ZINC000001574110 383904682 /nfs/dbraw/zinc/90/46/82/383904682.db2.gz XTQKNTNIQHIHBF-UHFFFAOYSA-N -1 2 211.242 1.389 40 0 BDABLM O=C([O-])c1[nH]oc(=O)c1C(=O)c1ccccc1 ZINC000224967406 386160125 /nfs/dbraw/zinc/16/01/25/386160125.db2.gz MEOCDLJJZWYNFC-UHFFFAOYSA-N -1 2 233.179 1.309 40 0 BDABLM O=C([O-])c1cc(=O)[nH]n1-c1ccc(F)cc1 ZINC000213444664 388392115 /nfs/dbraw/zinc/39/21/15/388392115.db2.gz ZLBXYVVHIYQZAJ-UHFFFAOYSA-N -1 2 222.175 1.003 40 0 BDABLM COc1ccc(CO[P@@](=O)([O-])O)cc1 ZINC000146199854 524118912 /nfs/dbraw/zinc/11/89/12/524118912.db2.gz OSNQMRDVKSXUMQ-UHFFFAOYSA-N -1 2 218.145 1.305 40 0 BDABLM COc1ccc(CO[P@](=O)([O-])O)cc1 ZINC000146199854 524118920 /nfs/dbraw/zinc/11/89/20/524118920.db2.gz OSNQMRDVKSXUMQ-UHFFFAOYSA-N -1 2 218.145 1.305 40 0 BDABLM O=C([O-])CC(=O)C=C(O)c1ccccc1 ZINC000075612381 398224311 /nfs/dbraw/zinc/22/43/11/398224311.db2.gz RTPQHRPDDDCSGE-UHFFFAOYSA-N -1 2 206.197 1.303 40 0 BDABLM O=C([O-])C1(C(=O)O)CC[C@H]1c1ccccc1 ZINC000004350192 385571449 /nfs/dbraw/zinc/57/14/49/385571449.db2.gz XUUXKHXLMLVJJP-VIFPVBQESA-N -1 2 220.224 1.720 40 0 BDABLM CCOCC/C(C(=O)[O-])=C(\CC)C(=O)O ZINC000004792434 170355970 /nfs/dbraw/zinc/35/59/70/170355970.db2.gz AGKQSRQNARYYRQ-FPLPWBNLSA-N -1 2 216.233 1.289 40 0 BDABLM O=C([O-])c1cc(=O)[nH]n1-c1ccccc1F ZINC000213444820 388391059 /nfs/dbraw/zinc/39/10/59/388391059.db2.gz YAGZLXOBICTGIT-UHFFFAOYSA-N -1 2 222.175 1.003 40 0 BDABLM CSc1nc2c(nc(N)[nH]c2=S)[nH]1 ZINC000001652027 342707175 /nfs/dbraw/zinc/70/71/75/342707175.db2.gz BWRFOQZDNNFNMK-UHFFFAOYSA-N -1 2 213.291 1.320 40 0 BDABLM O=C([O-])C1=C[C@H]2C=C(Cl)C=C[C@H]2OC1=O ZINC000001705118 383926376 /nfs/dbraw/zinc/92/63/76/383926376.db2.gz WRZTVJCAWPFAED-SVGQVSJJSA-N -1 2 226.615 1.232 40 0 BDABLM O=C([O-])C1(C(=O)O)C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1 ZINC000004722719 384078023 /nfs/dbraw/zinc/07/80/23/384078023.db2.gz NHHYWJZHVDNDBI-BZNPZCIMSA-N -1 2 222.240 1.374 40 0 BDABLM O=C([O-])c1cc2c(ncnc2Br)[nH]1 ZINC000091302195 384115271 /nfs/dbraw/zinc/11/52/71/384115271.db2.gz GJTZRAMZDFKZCN-UHFFFAOYSA-N -1 2 242.032 1.419 40 0 BDABLM