smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nonc1[N-]c1ccccc1C(=O)[O-] ZINC001210970399 957965941 /nfs/dbraw/zinc/96/59/41/957965941.db2.gz WSMBNYKRWYKIHX-UHFFFAOYSA-N -2 1 220.188 1.094 20 0 BDADML Cc1ccc(-n2[n-]cc(CC(=O)[O-])c2=O)cc1 ZINC000213942259 959725096 /nfs/dbraw/zinc/72/50/96/959725096.db2.gz XPBPPIHDIARLLM-SECBINFHSA-N -2 1 232.239 1.418 20 0 BDADML Cc1cccc(-n2[n-]cc(CC(=O)[O-])c2=O)c1 ZINC000213942464 959726334 /nfs/dbraw/zinc/72/63/34/959726334.db2.gz QJYRRYPRVMMEEO-VIFPVBQESA-N -2 1 232.239 1.418 20 0 BDADML CC[C@H](NC(=O)c1ccc([O-])cc1F)C(=O)[O-] ZINC000232378901 960262567 /nfs/dbraw/zinc/26/25/67/960262567.db2.gz ZMWVNAPNCALNTF-VIFPVBQESA-N -2 1 241.218 1.124 20 0 BDADML Nc1nonc1[N-]c1ccc(C(=O)[O-])c(F)c1 ZINC001175154676 977272514 /nfs/dbraw/zinc/27/25/14/977272514.db2.gz QBOPAQRBUXMZSY-UHFFFAOYSA-N -2 1 238.178 1.233 20 0 BDADML CC(C)[C@H](Nc1cc(Cl)[n-]c(=O)n1)C(=O)[O-] ZINC001603099514 979375267 /nfs/dbraw/zinc/37/52/67/979375267.db2.gz PCQIBZHNJJHCNM-ZETCQYMHSA-N -2 1 245.666 1.357 20 0 BDADML CCc1nc(S[C@@H](C)C(=O)[O-])[n-]c(=O)c1C ZINC001593650624 983328712 /nfs/dbraw/zinc/32/87/12/983328712.db2.gz BZMHBMFZNRRKBO-LURJTMIESA-N -2 1 242.300 1.618 20 0 BDADML Cc1[n-][nH]c(=O)c1NC(=O)CCCCC(=O)[O-] ZINC001599939406 985436301 /nfs/dbraw/zinc/43/63/01/985436301.db2.gz JUEBHMARAGIBCD-UHFFFAOYSA-N -2 1 241.247 1.007 20 0 BDADML CCONC(=O)N=c1nc(C(C)(C)C)[n-]s1 ZINC000273692243 398000617 /nfs/dbraw/zinc/00/06/17/398000617.db2.gz LPYDNMARTYEDJT-UHFFFAOYSA-N -2 1 244.320 1.909 20 0 BDADML O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1ccc(F)cc1[O-] ZINC000833181656 587701356 /nfs/dbraw/zinc/70/13/56/587701356.db2.gz SJCIMVCJDOXYGE-RNFRBKRXSA-N -2 1 239.202 1.191 20 0 BDADML O=C([O-])CCNC(=O)c1cc(Cl)ccc1[O-] ZINC000019433040 589911626 /nfs/dbraw/zinc/91/16/26/589911626.db2.gz BSPOGRYVBUBWIV-UHFFFAOYSA-N -2 1 243.646 1.250 20 0 BDADML O=C([O-])[C@@H]1C[C@@H]1C(=O)Nc1c([O-])cccc1F ZINC000695563220 600722597 /nfs/dbraw/zinc/72/25/97/600722597.db2.gz ZXUSXLGWAHMXPG-NTSWFWBYSA-N -2 1 239.202 1.191 20 0 BDADML CCONC(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000739486863 602842510 /nfs/dbraw/zinc/84/25/10/602842510.db2.gz KOALSBFIPKCHKA-UHFFFAOYSA-N -2 1 240.215 1.163 20 0 BDADML CC(C)(C)[C@H](CC(=O)[O-])[N-]C(=O)C(F)(F)F ZINC000129395884 958702724 /nfs/dbraw/zinc/70/27/24/958702724.db2.gz CWWUBZHBRVDIOE-YFKPBYRVSA-N -2 1 241.209 1.554 20 0 BDADML O=C([O-])CCCNC(=O)c1c([O-])cccc1F ZINC000236423782 960577976 /nfs/dbraw/zinc/57/79/76/960577976.db2.gz JGTXYHKOHJGTHK-UHFFFAOYSA-N -2 1 241.218 1.126 20 0 BDADML O=C([O-])Cc1nccnc1-c1ccc([O-])c(F)c1 ZINC001240783933 968687620 /nfs/dbraw/zinc/68/76/20/968687620.db2.gz ZWNCRBMKEVRJHX-UHFFFAOYSA-N -2 1 248.213 1.615 20 0 BDADML C[C@H](Oc1cnc[n-]c1=O)C1=CC=C[CH]1 ZINC001227048817 975238479 /nfs/dbraw/zinc/23/84/79/975238479.db2.gz KPAQUKWGJCKGPX-QMMMGPOBSA-N -2 1 203.221 1.650 20 0 BDADML O=C([O-])c1n[nH]cc1NC(=O)c1ccccc1[O-] ZINC001601580856 978823209 /nfs/dbraw/zinc/82/32/09/978823209.db2.gz XXPHYIRTKRXNJL-UHFFFAOYSA-N -2 1 247.210 1.066 20 0 BDADML CC[C@@H](C(=O)[O-])C(=O)Nc1cccc(F)c1[O-] ZINC001604879638 979749757 /nfs/dbraw/zinc/74/97/57/979749757.db2.gz YZISTANZAWYFQZ-ZCFIWIBFSA-N -2 1 241.218 1.581 20 0 BDADML CCc1nc(SCC(=O)[O-])[n-]c(=O)c1C ZINC001597689148 988856954 /nfs/dbraw/zinc/85/69/54/988856954.db2.gz FXMWIKIXUFXFQV-UHFFFAOYSA-N -2 1 228.273 1.230 20 0 BDADML O=C([O-])CCCNc1cc(Cl)[n-]c(=O)n1 ZINC001606181900 990484067 /nfs/dbraw/zinc/48/40/67/990484067.db2.gz NMSSAKLRRQUHIT-UHFFFAOYSA-N -2 1 231.639 1.112 20 0 BDADML CCONC(=O)N=c1nc([C@H](C)OC)[n-]s1 ZINC000809928551 586523742 /nfs/dbraw/zinc/52/37/42/586523742.db2.gz LODOAXNRMIPJHT-YFKPBYRVSA-N -2 1 246.292 1.319 20 0 BDADML O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1c([O-])cccc1F ZINC000695563234 600722524 /nfs/dbraw/zinc/72/25/24/600722524.db2.gz ZXUSXLGWAHMXPG-WDSKDSINSA-N -2 1 239.202 1.191 20 0 BDADML O=C([O-])N1CCC(C(=O)c2ccc([O-])cc2)CC1 ZINC000834287806 605846074 /nfs/dbraw/zinc/84/60/74/605846074.db2.gz RDPRJQRXWXNMES-UHFFFAOYSA-N -2 1 249.266 1.965 20 0 BDADML C[C@@H](C(=O)[O-])N(C)C(=O)c1ccc([O-])c(F)c1 ZINC000908988441 639114491 /nfs/dbraw/zinc/11/44/91/639114491.db2.gz WAALCJNLBUUVMQ-LURJTMIESA-N -2 1 241.218 1.076 20 0 BDADML CC(C)(CC(=O)[O-])CC(=O)[N-]OCC(F)F ZINC000911803895 639826192 /nfs/dbraw/zinc/82/61/92/639826192.db2.gz WNPQNZRKAWDZAJ-UHFFFAOYSA-N -2 1 239.218 1.190 20 0 BDADML O=C([O-])CCC(=O)Nc1nc(Cl)ccc1[O-] ZINC001611421602 971042214 /nfs/dbraw/zinc/04/22/14/971042214.db2.gz OLGCASPDWHOMFD-UHFFFAOYSA-N -2 1 244.634 1.244 20 0 BDADML CC[C@@H](NC(=O)c1ccc([O-])cc1F)C(=O)[O-] ZINC000232378899 960262117 /nfs/dbraw/zinc/26/21/17/960262117.db2.gz ZMWVNAPNCALNTF-SECBINFHSA-N -2 1 241.218 1.124 20 0 BDADML CCN(CC(=O)[O-])C(=O)c1ccc([O-])cc1F ZINC000232379037 960262888 /nfs/dbraw/zinc/26/28/88/960262888.db2.gz BXLWDTXUCYJMLT-UHFFFAOYSA-N -2 1 241.218 1.078 20 0 BDADML O=C([O-])CCCCNc1cc(Cl)[n-]c(=O)n1 ZINC001595046994 977925721 /nfs/dbraw/zinc/92/57/21/977925721.db2.gz GHSBXMSYXSQQRU-UHFFFAOYSA-N -2 1 245.666 1.502 20 0 BDADML Cc1ccc(F)c(-c2cncc(C(=O)[O-])n2)c1[O-] ZINC001236392230 979577908 /nfs/dbraw/zinc/57/79/08/979577908.db2.gz MTNYHARCHQCDEO-UHFFFAOYSA-N -2 1 248.213 1.995 20 0 BDADML Cc1cc(=O)n(-c2ccc(C)c(C(=O)[O-])c2)[n-]1 ZINC001594113906 998232266 /nfs/dbraw/zinc/23/22/66/998232266.db2.gz PWBZHTNZVICANY-UHFFFAOYSA-N -2 1 232.239 1.806 20 0 BDADML O=C([O-])C1CCC([N-]C(=O)C(F)(F)F)CC1 ZINC000038003812 187262197 /nfs/dbraw/zinc/26/21/97/187262197.db2.gz GBQPSMFKYVJSJY-UHFFFAOYSA-N -2 1 239.193 1.308 20 0 BDADML CC(C)CONC(=O)c1c(F)ccc([O-])c1F ZINC000283694989 188033511 /nfs/dbraw/zinc/03/35/11/188033511.db2.gz HOQMMIAQYUMASE-UHFFFAOYSA-N -2 1 245.225 1.988 20 0 BDADML CCN(CCC[N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000739417628 602024749 /nfs/dbraw/zinc/02/47/49/602024749.db2.gz MAJAOEXPERGXKR-UHFFFAOYSA-N -2 1 242.197 1.055 20 0 BDADML Cc1ccc(NCCOP(=O)([O-])[O-])nc1C ZINC001157786793 970804871 /nfs/dbraw/zinc/80/48/71/970804871.db2.gz AZXCKZSNPLPBMH-UHFFFAOYSA-N -2 1 246.203 1.220 20 0 BDADML O=C([O-])[C@H](C[N-]C(=O)C(F)(F)F)CC1CC1 ZINC000405245961 973801632 /nfs/dbraw/zinc/80/16/32/973801632.db2.gz CRFSQOXUKSKCEY-LURJTMIESA-N -2 1 239.193 1.166 20 0 BDADML C[C@H](C(=O)[O-])C(=O)Nc1nc(Cl)ccc1[O-] ZINC001602811246 979259348 /nfs/dbraw/zinc/25/93/48/979259348.db2.gz WHMHHEGZZVUYHL-BYPYZUCNSA-N -2 1 244.634 1.100 20 0 BDADML Cc1ccc(F)c(-c2ccc(C(=O)[O-])nn2)c1[O-] ZINC001236390753 979574935 /nfs/dbraw/zinc/57/49/35/979574935.db2.gz JAHHZZAPANYEOC-UHFFFAOYSA-N -2 1 248.213 1.995 20 0 BDADML O=C([O-])CCCCC(=O)[N-]OCC(F)(F)F ZINC000134227789 591903982 /nfs/dbraw/zinc/90/39/82/591903982.db2.gz YNDYBALIGYVUJK-UHFFFAOYSA-N -2 1 243.181 1.242 20 0 BDADML O=C([O-])CCCNC(=O)c1cccc([O-])c1F ZINC001601991969 978880207 /nfs/dbraw/zinc/88/02/07/978880207.db2.gz PYPCSZODBZPLCB-UHFFFAOYSA-N -2 1 241.218 1.126 20 0 BDADML CO[C@H](C)CCOCCCC[P@](=O)([O-])O ZINC001225021935 974149044 /nfs/dbraw/zinc/14/90/44/974149044.db2.gz KPSGOPRLWUTTDK-SECBINFHSA-N -2 1 240.236 1.386 20 0 BDADML C[C@H](C(=O)[O-])N(C)C(=O)c1c([O-])cccc1F ZINC000235154311 960393116 /nfs/dbraw/zinc/39/31/16/960393116.db2.gz KWSHBTHNFSRVQF-ZCFIWIBFSA-N -2 1 241.218 1.076 20 0 BDADML Cc1ccnc(NCCOP(=O)([O-])[O-])c1C ZINC001168587927 966947213 /nfs/dbraw/zinc/94/72/13/966947213.db2.gz VSWGZEUDZKAXSX-UHFFFAOYSA-N -2 1 246.203 1.220 20 0 BDADML Nc1nonc1[N-]c1cccc(CC(=O)[O-])c1 ZINC001210067861 969786600 /nfs/dbraw/zinc/78/66/00/969786600.db2.gz AZAMVDHFPKIKRB-UHFFFAOYSA-N -2 1 234.215 1.023 20 0 BDADML COc1ccc(C(=O)[O-])cc1[N-]c1nnco1 ZINC001210252140 969842725 /nfs/dbraw/zinc/84/27/25/969842725.db2.gz FOLRGIRRDNDXKS-UHFFFAOYSA-N -2 1 235.199 1.520 20 0 BDADML COc1cc([N-]c2nnco2)cc(C(=O)[O-])c1 ZINC001213583035 970367091 /nfs/dbraw/zinc/36/70/91/970367091.db2.gz LBLOVHICXGFBGH-UHFFFAOYSA-N -2 1 235.199 1.520 20 0 BDADML O=C([O-])CC(=O)Nc1cc(F)c([O-])cc1Cl ZINC001608665205 980262577 /nfs/dbraw/zinc/26/25/77/980262577.db2.gz YXYOEGXYYDUMOK-UHFFFAOYSA-N -2 1 247.609 1.598 20 0 BDADML CCc1c(C)[n-]n(-c2ccc(C(=O)[O-])nc2)c1=O ZINC000634609902 343006292 /nfs/dbraw/zinc/00/62/92/343006292.db2.gz MGIXPTKAPGQQEM-VIFPVBQESA-N -2 1 247.254 1.529 20 0 BDADML [O-]C(=NOC/C=C\Cl)N=c1cn[n-]s1 ZINC000810211161 586536971 /nfs/dbraw/zinc/53/69/71/586536971.db2.gz NYILYIPWZPVSCY-UPHRSURJSA-N -2 1 234.668 1.344 20 0 BDADML CCC(CC)(CC(=O)[O-])[N-]C(=O)C(F)(F)F ZINC000828776789 587462055 /nfs/dbraw/zinc/46/20/55/587462055.db2.gz SLSDHZHQERGYRD-UHFFFAOYSA-N -2 1 241.209 1.698 20 0 BDADML O=Cc1ccc(-c2ncc(C(=O)[O-])cc2[O-])o1 ZINC000874971729 590158105 /nfs/dbraw/zinc/15/81/05/590158105.db2.gz UVLYEOCRCWRLJJ-UHFFFAOYSA-N -2 1 233.179 1.558 20 0 BDADML C[C@@H](NC(=O)[O-])C(=O)Nc1c([O-])cccc1F ZINC000740022010 603622636 /nfs/dbraw/zinc/62/26/36/603622636.db2.gz DGZBDZUKKUJDAA-RXMQYKEDSA-N -2 1 242.206 1.126 20 0 BDADML C/C(=C/C(=O)[O-])CSc1ncc(C)c(=O)[n-]1 ZINC000309433578 963348672 /nfs/dbraw/zinc/34/86/72/963348672.db2.gz YBBWHMSKUVNMBS-UTCJRWHESA-N -2 1 240.284 1.614 20 0 BDADML O=C([O-])CC(=O)Nc1cc(F)cc(F)c1[O-] ZINC001608665049 980256252 /nfs/dbraw/zinc/25/62/52/980256252.db2.gz SBWQLSKXMMBWHY-UHFFFAOYSA-N -2 1 231.154 1.084 20 0 BDADML Cc1cc(C(=O)[O-])ccc1[N-]c1nonc1N ZINC001211616258 959545144 /nfs/dbraw/zinc/54/51/44/959545144.db2.gz DWPXATCWWZAKGV-UHFFFAOYSA-N -2 1 234.215 1.402 20 0 BDADML O=C([O-])Cc1c[n-]n(-c2ccc(F)cc2)c1=O ZINC000214143771 959727344 /nfs/dbraw/zinc/72/73/44/959727344.db2.gz YBPUUZFNYFEOQI-ZETCQYMHSA-N -2 1 236.202 1.249 20 0 BDADML COC(=O)c1c[n-]c(O[C@@H](C)C2=CC=C[CH]2)n1 ZINC001230281684 977156302 /nfs/dbraw/zinc/15/63/02/977156302.db2.gz DFHNOAHXOGNGMF-QMMMGPOBSA-N -2 1 233.247 1.664 20 0 BDADML O=C([O-])CCC(=O)Nc1ccc([O-])c(F)c1F ZINC001594997519 977910953 /nfs/dbraw/zinc/91/09/53/977910953.db2.gz SMISQDYVVIDYTL-UHFFFAOYSA-N -2 1 245.181 1.474 20 0 BDADML Nc1nonc1[N-]c1ccc(/C=C/C(=O)[O-])cc1 ZINC001176591490 978123646 /nfs/dbraw/zinc/12/36/46/978123646.db2.gz KHJBUIOZPMORKD-ZZXKWVIFSA-N -2 1 246.226 1.493 20 0 BDADML O=C([O-])CC(=O)NCc1ccc([O-])c(Cl)c1 ZINC001601887932 978861233 /nfs/dbraw/zinc/86/12/33/978861233.db2.gz HRWHQNZOKKATFZ-UHFFFAOYSA-N -2 1 243.646 1.137 20 0 BDADML CC[C@H](Sc1nc(C(=O)OC)c[n-]1)C(=O)[O-] ZINC001589584155 982841388 /nfs/dbraw/zinc/84/13/88/982841388.db2.gz AGNJIZDARRICBF-LURJTMIESA-N -2 1 244.272 1.152 20 0 BDADML O=C([O-])c1c[nH]nc1NC(=O)c1ccccc1[O-] ZINC001574609388 992881629 /nfs/dbraw/zinc/88/16/29/992881629.db2.gz RVPAYCYERXEXSI-UHFFFAOYSA-N -2 1 247.210 1.066 20 0 BDADML O=C([O-])c1ccc(C(=O)Nc2c[n-][nH]c2=O)cc1 ZINC001574795568 992909833 /nfs/dbraw/zinc/90/98/33/992909833.db2.gz CMCKTIZSEKQAKC-UHFFFAOYSA-N -2 1 247.210 1.066 20 0 BDADML C[C@H](CC(=O)N=c1ccc(=O)[n-][nH]1)c1ccco1 ZINC000637125866 350207004 /nfs/dbraw/zinc/20/70/04/350207004.db2.gz AVCIKHKOTDSIPJ-MRVPVSSYSA-N -2 1 247.254 1.329 20 0 BDADML O=C(Nc1ccccc1O)c1ncccc1O ZINC000194649803 387887558 /nfs/dbraw/zinc/88/75/58/387887558.db2.gz ZZNKOYSTYPQULU-UHFFFAOYSA-N -2 1 230.223 1.745 20 0 BDADML CCN(C)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000739381558 602847335 /nfs/dbraw/zinc/84/73/35/602847335.db2.gz VCPOEJMEJCDYPG-UHFFFAOYSA-N -2 1 238.243 1.574 20 0 BDADML O=C([O-])c1coc([N-]c2cc3n(n2)CCCC3)n1 ZINC000910355449 639427753 /nfs/dbraw/zinc/42/77/53/639427753.db2.gz MQPWCBYNXLEMSU-UHFFFAOYSA-N -2 1 248.242 1.649 20 0 BDADML O=[P@]([O-])(O)CCCCOC1CC(F)(F)C1 ZINC001225022716 974149575 /nfs/dbraw/zinc/14/95/75/974149575.db2.gz QROJKUZZPRETDT-UHFFFAOYSA-N -2 1 244.174 1.759 20 0 BDADML CC(C)(NC(=O)c1ccc([O-])cc1F)C(=O)[O-] ZINC000232379089 949770274 /nfs/dbraw/zinc/77/02/74/949770274.db2.gz SWSQVDUIBHSHCX-UHFFFAOYSA-N -2 1 241.218 1.124 20 0 BDADML CCc1cc(=O)n(-c2ccccc2C(=O)[O-])[n-]1 ZINC001245917233 972094642 /nfs/dbraw/zinc/09/46/42/972094642.db2.gz FYJMFZJGKHBMQJ-UHFFFAOYSA-N -2 1 232.239 1.839 20 0 BDADML 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