smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC1CC(OCCCCP(=O)([O-])[O-])C1 ZINC001225018901 974151366 /nfs/dbraw/zinc/15/13/66/974151366.db2.gz LDQVEFAPBGQAIA-UHFFFAOYSA-N -2 3 233.204 1.263 20 30 BDEDHL C=CCC(CC=C)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233934335 978735628 /nfs/dbraw/zinc/73/56/28/978735628.db2.gz JJWVUFAQIACRSQ-UHFFFAOYSA-N -2 3 246.270 1.546 20 30 BDEDHL C=C[C@H](CC)CC(=O)[N-]OCCCC(=O)[O-] ZINC001588690679 983876053 /nfs/dbraw/zinc/87/60/53/983876053.db2.gz HWMKNESOPVWSLG-SECBINFHSA-N -2 3 229.276 1.501 20 30 BDEDHL CCCCN([O-])C(=O)C(=O)c1ccc([O-])cc1 ZINC000904213688 584855935 /nfs/dbraw/zinc/85/59/35/584855935.db2.gz XFQKRJVBKITHTJ-UHFFFAOYSA-N -2 3 237.255 1.593 20 30 BDEDHL C=C[C@H](C)O[N-]C(=O)Cc1ccc([O-])c(F)c1 ZINC000846555792 588277336 /nfs/dbraw/zinc/27/73/36/588277336.db2.gz ZFYLLDAJGNCZLH-QMMMGPOBSA-N -2 3 239.246 1.696 20 30 BDEDHL CC[C@H](NN=Cc1ccc(C)cc1[O-])C(=O)[O-] ZINC000872376584 589925403 /nfs/dbraw/zinc/92/54/03/589925403.db2.gz NSFFJXQHHIRYFH-JTQLQIEISA-N -2 3 236.271 1.487 20 30 BDEDHL CCCCCCN([O-])C(=O)[C@@H](C)C(=O)[O-] ZINC001603640494 979492575 /nfs/dbraw/zinc/49/25/75/979492575.db2.gz JTTHRDDYYKZPLE-MRVPVSSYSA-N -2 3 217.265 1.505 20 30 BDEDHL C=C[C@@H](C)O[N-]C(=O)C(=O)c1ccc([O-])cc1 ZINC001164414532 965875416 /nfs/dbraw/zinc/87/54/16/965875416.db2.gz QMUMATLRGCSONO-MRVPVSSYSA-N -2 3 235.239 1.197 20 30 BDEDHL C=CCC[C@@H](CC)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233942819 978737333 /nfs/dbraw/zinc/73/73/33/978737333.db2.gz FANYFMXRQPHTRJ-MRVPVSSYSA-N -2 3 248.286 1.770 20 30 BDEDHL CCCCN([O-])C(=O)CCCC(=O)[O-] ZINC001603647280 979492902 /nfs/dbraw/zinc/49/29/02/979492902.db2.gz BGHHJVKBWFEEAL-UHFFFAOYSA-N -2 3 203.238 1.259 20 30 BDEDHL CCCCN([O-])C(=O)[C@]1(C(=O)[O-])CC1(C)C ZINC001589650461 982858724 /nfs/dbraw/zinc/85/87/24/982858724.db2.gz ORLWLCRKKDUTJI-NSHDSACASA-N -2 3 229.276 1.505 20 30 BDEDHL C=CCO[N-]C(=O)/C=C\c1cc(C(=O)[O-])co1 ZINC001573368979 992610419 /nfs/dbraw/zinc/61/04/19/992610419.db2.gz NENRCDUQUAGZJI-ARJAWSKDSA-N -2 3 237.211 1.225 20 30 BDEDHL O=C(/C=C\c1cn[nH]c1)c1ccc([O-])cc1[O-] ZINC000751533236 585231853 /nfs/dbraw/zinc/23/18/53/585231853.db2.gz BSQJRYLEUNQSQF-RJRFIUFISA-N -2 3 230.223 1.717 20 30 BDEDHL Cn1nncc1/C=C\C(=O)c1ccc([O-])cc1[O-] ZINC000757471639 585338371 /nfs/dbraw/zinc/33/83/71/585338371.db2.gz IARQIGWTIAEYJF-DJWKRKHSSA-N -2 3 245.238 1.122 20 30 BDEDHL CC[C@H](NN=Cc1ccc([O-])c(F)c1)C(=O)[O-] ZINC000793078734 586009964 /nfs/dbraw/zinc/00/99/64/586009964.db2.gz ODMCNBDBANQLQQ-VIFPVBQESA-N -2 3 240.234 1.318 20 30 BDEDHL CC[C@@H](/N=C/c1c([O-])cccc1OC)C(=O)[O-] ZINC000818261241 586882028 /nfs/dbraw/zinc/88/20/28/586882028.db2.gz AGVNQVDWOZRIEA-MRACZJACSA-N -2 3 237.255 1.683 20 30 BDEDHL C[C@@](C#N)(CC(=O)[O-])C(=O)Nc1ccccc1[O-] ZINC000819857286 586999239 /nfs/dbraw/zinc/99/92/39/586999239.db2.gz VFLGVQQRLWMDFS-LBPRGKRZSA-N -2 3 248.238 1.335 20 30 BDEDHL CC[C@H](/N=C\c1ccc(O)c([O-])c1O)C(=O)[O-] ZINC000828900860 587470593 /nfs/dbraw/zinc/47/05/93/587470593.db2.gz LZSLZTKDWISYIU-QDHGLRAWSA-N -2 3 239.227 1.086 20 30 BDEDHL CCCCN([O-])C(=O)[C@@H]1CC[C@H]1C(=O)[O-] ZINC001589650755 982860874 /nfs/dbraw/zinc/86/08/74/982860874.db2.gz VMAPQMABWOYGRK-HTQZYQBOSA-N -2 3 215.249 1.115 20 30 BDEDHL C=C[C@@H](CC)OCCCCP(=O)([O-])[O-] ZINC001225021900 974149357 /nfs/dbraw/zinc/14/93/57/974149357.db2.gz KCUIHWYYIYBHAP-VIFPVBQESA-N -2 3 222.221 1.926 20 30 BDEDHL C=C[C@H](C)O[N-]C(=O)C(=O)c1ccc([O-])cc1 ZINC001164414533 965873693 /nfs/dbraw/zinc/87/36/93/965873693.db2.gz QMUMATLRGCSONO-QMMMGPOBSA-N -2 3 235.239 1.197 20 30 BDEDHL C=C[C@H](C)O[N-]C(=O)C[C@H](C)CC(=O)[O-] ZINC000400820527 973318078 /nfs/dbraw/zinc/31/80/78/973318078.db2.gz DWCFANSROADXFF-YUMQZZPRSA-N -2 3 215.249 1.110 20 30 BDEDHL C=CC[C@H](OCCP(=O)([O-])[O-])C(C)C ZINC001224602470 973787561 /nfs/dbraw/zinc/78/75/61/973787561.db2.gz RKSMWRLYLPTNNQ-VIFPVBQESA-N -2 3 222.221 1.781 20 30 BDEDHL C#C[C@H](Oc1nc(=O)[n-]c(=O)[n-]1)c1ccccc1 ZINC001227569303 975558064 /nfs/dbraw/zinc/55/80/64/975558064.db2.gz YUDZHDBVNFERDQ-VIFPVBQESA-N -2 3 243.222 1.036 20 30 BDEDHL C#C[C@@H](C)Oc1cc([O-])cc([O-])c1[N+](=O)[O-] ZINC001228971218 976604159 /nfs/dbraw/zinc/60/41/59/976604159.db2.gz MDQZGPGYIUZIQP-ZCFIWIBFSA-N -2 3 223.184 1.407 20 30 BDEDHL C=C[C@@H](CC)CC(=O)[N-]OCCCC(=O)[O-] ZINC001588690680 983876085 /nfs/dbraw/zinc/87/60/85/983876085.db2.gz HWMKNESOPVWSLG-VIFPVBQESA-N -2 3 229.276 1.501 20 30 BDEDHL CC[C@H](NN=Cc1cc(F)ccc1[O-])C(=O)[O-] ZINC000793073986 586009639 /nfs/dbraw/zinc/00/96/39/586009639.db2.gz YRJUGLFAKSSFHN-VIFPVBQESA-N -2 3 240.234 1.318 20 30 BDEDHL CC(=NNCC(=O)[O-])c1c(C)cc(C)cc1[O-] ZINC000814958626 586658501 /nfs/dbraw/zinc/65/85/01/586658501.db2.gz HGQMNYAKKJIHGT-UHFFFAOYSA-N -2 3 236.271 1.407 20 30 BDEDHL CC[C@@H](/N=C\c1ccc(O)c([O-])c1O)C(=O)[O-] ZINC000818261501 586882742 /nfs/dbraw/zinc/88/27/42/586882742.db2.gz LZSLZTKDWISYIU-BLQJCAHNSA-N -2 3 239.227 1.086 20 30 BDEDHL CCCNN=C1C(=O)[N-]c2c1ccc([O-])c2F ZINC000841618496 587960737 /nfs/dbraw/zinc/96/07/37/587960737.db2.gz VGUUTTLOOPGSFH-UHFFFAOYSA-N -2 3 237.234 1.187 20 30 BDEDHL C#C[C@@H](CCCCC)OCCP(=O)([O-])[O-] ZINC001224607091 973794723 /nfs/dbraw/zinc/79/47/23/973794723.db2.gz SWVDIPBTEDHMST-JTQLQIEISA-N -2 3 234.232 1.763 20 30 BDEDHL C=CC[C@H](CCC)Oc1nc(=O)[n-]c(=O)[n-]1 ZINC001227570713 975563693 /nfs/dbraw/zinc/56/36/93/975563693.db2.gz NCENSKIDQJEJHP-SSDOTTSWSA-N -2 3 225.248 1.406 20 30 BDEDHL CC#CC[C@H](CC)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233938804 978735891 /nfs/dbraw/zinc/73/58/91/978735891.db2.gz FORAUUCQOIWIKI-QMMMGPOBSA-N -2 3 246.270 1.217 20 30 BDEDHL C=CC[C@@H](CCC)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233940151 978737519 /nfs/dbraw/zinc/73/75/19/978737519.db2.gz SLSBWGXRYHUZOG-QMMMGPOBSA-N -2 3 248.286 1.770 20 30 BDEDHL C[C@@H](C(=O)[O-])C(=O)N([O-])Cc1ccc(F)cc1 ZINC001588564535 982311583 /nfs/dbraw/zinc/31/15/83/982311583.db2.gz JSYXWBATMBXJNC-SSDOTTSWSA-N -2 3 241.218 1.264 20 30 BDEDHL CCCCN([O-])C(=O)c1ccc(C(=O)[O-])o1 ZINC001595748401 982419250 /nfs/dbraw/zinc/41/92/50/982419250.db2.gz ZGLVKOZNQHONTH-UHFFFAOYSA-N -2 3 227.216 1.609 20 30 BDEDHL C=CCS(=O)(=O)[N-]c1ccc(C#N)cc1[O-] ZINC001259930701 992035204 /nfs/dbraw/zinc/03/52/04/992035204.db2.gz AMIAYSRDECIACR-UHFFFAOYSA-N -2 3 238.268 1.192 20 30 BDEDHL C=C(C)C(C)(C)C(=O)N=c1ccc([O-])n[n-]1 ZINC000425560612 386635190 /nfs/dbraw/zinc/63/51/90/386635190.db2.gz LJHPLYCZTNNMOL-UHFFFAOYSA-N -2 3 221.260 1.145 20 30 BDEDHL O=c1[n-][n-]c(=O)n1N=Cc1ccccc1Cl ZINC000814233321 583348908 /nfs/dbraw/zinc/34/89/08/583348908.db2.gz LADZAEJYGQVCES-UHFFFAOYSA-N -2 3 238.634 1.225 20 30 BDEDHL O=C([O-])CCNN=Cc1cc(Cl)ccc1[O-] ZINC000821524374 587125294 /nfs/dbraw/zinc/12/52/94/587125294.db2.gz GNPSXCUKSJFPQU-UHFFFAOYSA-N -2 3 242.662 1.444 20 30 BDEDHL CC[C@H](NN=C1CCc2cccc([O-])c21)C(=O)[O-] ZINC000834980829 587775838 /nfs/dbraw/zinc/77/58/38/587775838.db2.gz DGLADCYMFOEVMP-VIFPVBQESA-N -2 3 248.282 1.495 20 30 BDEDHL C=C[C@@H](CCCC)OCCP(=O)([O-])[O-] ZINC001224600857 973788067 /nfs/dbraw/zinc/78/80/67/973788067.db2.gz AOPNBKDTUFCZMO-VIFPVBQESA-N -2 3 222.221 1.926 20 30 BDEDHL C=CC[C@@H](CCC)OCCP(=O)([O-])[O-] ZINC001224604898 973794423 /nfs/dbraw/zinc/79/44/23/973794423.db2.gz GRHHQYIMZMYCSE-VIFPVBQESA-N -2 3 222.221 1.926 20 30 BDEDHL C=C[C@H](CCC)Oc1[n-]c(=O)nc2cn[n-]c21 ZINC001233939070 978736382 /nfs/dbraw/zinc/73/63/82/978736382.db2.gz HCQCONAQVCDNGH-SSDOTTSWSA-N -2 3 234.259 1.380 20 30 BDEDHL C=C[C@@H](C)O[N-]C(=O)Cc1cccc(C(=O)[O-])c1 ZINC001602812790 979259011 /nfs/dbraw/zinc/25/90/11/979259011.db2.gz MYDCHLTYTIZVGS-SECBINFHSA-N -2 3 249.266 1.550 20 30 BDEDHL CCCCCCN([O-])C(=O)[C@@H](CC)C(=O)[O-] ZINC001605267371 979848507 /nfs/dbraw/zinc/84/85/07/979848507.db2.gz MARBXBABQURJJP-SECBINFHSA-N -2 3 231.292 1.895 20 30 BDEDHL CC(C#N)=C([O-])N=c1cc(-c2ccccc2)[n-][nH]1 ZINC000335999261 134043891 /nfs/dbraw/zinc/04/38/91/134043891.db2.gz MHGYIUWQJWQPLS-SECBINFHSA-N -2 3 240.266 1.597 20 30 BDEDHL Cn1cnc(/C=C/C(=O)c2ccc([O-])cc2[O-])c1 ZINC000800794695 586229450 /nfs/dbraw/zinc/22/94/50/586229450.db2.gz NSYGFVYOHQCXKE-GORDUTHDSA-N -2 3 244.250 1.727 20 30 BDEDHL O=c1[n-][n-]c(=O)n1N=Cc1cc(Cl)cs1 ZINC000814231998 586618681 /nfs/dbraw/zinc/61/86/81/586618681.db2.gz SQYIDSHUPRHFCO-UHFFFAOYSA-N -2 3 244.663 1.286 20 30 BDEDHL CC(C)(C/N=C/c1ccccc1[O-])C(=O)[O-] ZINC000826550507 587354656 /nfs/dbraw/zinc/35/46/56/587354656.db2.gz GQHMHMAXLJWFED-NTUHNPAUSA-N -2 3 221.256 1.922 20 30 BDEDHL C[C@H](CC#N)NN=Cc1cc(C(=O)[O-])ccc1[O-] ZINC000827218763 587372988 /nfs/dbraw/zinc/37/29/88/587372988.db2.gz SGPUPMDMNXDEAC-MRVPVSSYSA-N -2 3 247.254 1.316 20 30 BDEDHL C=C[C@@H](C)O[N-]C(=O)Cc1ccc([O-])c(F)c1 ZINC000846555791 588277118 /nfs/dbraw/zinc/27/71/18/588277118.db2.gz ZFYLLDAJGNCZLH-MRVPVSSYSA-N -2 3 239.246 1.696 20 30 BDEDHL C#C[C@H](CC(C)C)OCCP(=O)([O-])[O-] ZINC001224601714 973789389 /nfs/dbraw/zinc/78/93/89/973789389.db2.gz JZMUPDNAFCKXFN-SECBINFHSA-N -2 3 220.205 1.229 20 30 BDEDHL C=C[C@@H](C)O[N-]C(=O)C[C@H](C)CC(=O)[O-] ZINC000400820524 973317885 /nfs/dbraw/zinc/31/78/85/973317885.db2.gz DWCFANSROADXFF-JGVFFNPUSA-N -2 3 215.249 1.110 20 30 BDEDHL C#CC[C@@H](C)Oc1nc2ncnc-2c([S-])[n-]1 ZINC001226786962 975083105 /nfs/dbraw/zinc/08/31/05/975083105.db2.gz UNLYZTZVNKFCGB-ZCFIWIBFSA-N -2 3 234.284 1.432 20 30 BDEDHL C=C1CC(C)(C(=O)[N-]OCCCC(=O)[O-])C1 ZINC001602791498 979235527 /nfs/dbraw/zinc/23/55/27/979235527.db2.gz RYLDXCUHZROEKX-UHFFFAOYSA-N -2 3 227.260 1.255 20 30 BDEDHL CCCCN([O-])C(=O)[C@H](C(=O)[O-])C1CC1 ZINC001603647401 979493160 /nfs/dbraw/zinc/49/31/60/979493160.db2.gz LLARXAYGGQWFQJ-MRVPVSSYSA-N -2 3 215.249 1.115 20 30 BDEDHL C=CC[C@@H](NC(=O)c1ccc(C)cc1[O-])C(=O)[O-] ZINC000150122071 983966596 /nfs/dbraw/zinc/96/65/96/983966596.db2.gz AMAYVIUCOLXPBX-SNVBAGLBSA-N -2 3 249.266 1.460 20 30 BDEDHL CCON=Cc1cc(C(=O)[O-])ccc1[O-] ZINC000737177751 585026970 /nfs/dbraw/zinc/02/69/70/585026970.db2.gz JIAPCUTVXZRBGB-UHFFFAOYSA-N -2 3 209.201 1.461 20 30 BDEDHL O=c1[n-][n-]c(=O)n1N=Cc1ccsc1Cl ZINC000814231214 586618514 /nfs/dbraw/zinc/61/85/14/586618514.db2.gz QHMUSUJFEXGWAE-UHFFFAOYSA-N -2 3 244.663 1.286 20 30 BDEDHL C#CCOC(=O)c1ccc(NC(=O)[O-])c([O-])c1 ZINC000825625612 587328310 /nfs/dbraw/zinc/32/83/10/587328310.db2.gz JLEMKQHDZTUPFE-UHFFFAOYSA-N -2 3 235.195 1.272 20 30 BDEDHL CC[C@H](/N=C/c1c([O-])cccc1OC)C(=O)[O-] ZINC000828899750 587469974 /nfs/dbraw/zinc/46/99/74/587469974.db2.gz AGVNQVDWOZRIEA-PBJWJZLWSA-N -2 3 237.255 1.683 20 30 BDEDHL CC#CC[C@H](CC)OCCP(=O)([O-])[O-] ZINC001224601265 964799596 /nfs/dbraw/zinc/79/95/96/964799596.db2.gz FNDZDRZJMVWHCF-VIFPVBQESA-N -2 3 220.205 1.373 20 30 BDEDHL CCCCN([O-])C(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC001605278195 979851404 /nfs/dbraw/zinc/85/14/04/979851404.db2.gz QZCMJDUSRHTXGL-VHSXEESVSA-N -2 3 243.303 1.895 20 30 BDEDHL CCCCN([O-])C(=O)c1oc(C(=O)[O-])cc1C ZINC001595748010 982416813 /nfs/dbraw/zinc/41/68/13/982416813.db2.gz OOYYVBPAASPFTN-UHFFFAOYSA-N -2 3 241.243 1.918 20 30 BDEDHL C=CCS(=O)(=O)[N-]c1cccc(F)c1[O-] ZINC000710917106 962533842 /nfs/dbraw/zinc/53/38/42/962533842.db2.gz LVQIAKFKFVRVNF-UHFFFAOYSA-N -2 3 231.248 1.459 20 30 BDEDHL C=C[C@@H](C)O[N-]C(=O)Cc1ccccc1C(=O)[O-] ZINC000400866705 973322843 /nfs/dbraw/zinc/32/28/43/973322843.db2.gz PIILIHBISRQGGG-SECBINFHSA-N -2 3 249.266 1.550 20 30 BDEDHL C[C@@H](OCCCCP(=O)([O-])[O-])[C@H](C)S ZINC001225018910 974148262 /nfs/dbraw/zinc/14/82/62/974148262.db2.gz LIJYLXIKCQEWBI-SFYZADRCSA-N -2 3 242.277 1.668 20 30 BDEDHL O=C([O-])[C@@H](F)C/N=C/c1cc(Cl)ccc1[O-] ZINC001602169576 979072787 /nfs/dbraw/zinc/07/27/87/979072787.db2.gz NDVZQGVKGZOSBE-MJOFAJMNSA-N -2 3 245.637 1.887 20 30 BDEDHL CCCCCCN([O-])C(=O)[C@H]1C[C@@H](C(=O)[O-])C1 ZINC001595708769 982286486 /nfs/dbraw/zinc/28/64/86/982286486.db2.gz GRKVLHOEJJEGNS-AOOOYVTPSA-N -2 3 243.303 1.895 20 30 BDEDHL CCCCN([O-])C(=O)CC(C)(C)CC(=O)[O-] 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