smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [S-]c1cc([S-])cc(NCc2cccnn2)c1 ZINC001167330609 957778328 /nfs/dbraw/zinc/77/83/28/957778328.db2.gz RRTRUXNNOYFSBC-UHFFFAOYSA-N -2 0 249.364 2.666 20 0 BFADRL O=C1CC(CNc2cc([S-])cc([S-])c2)C1 ZINC001168397733 965162059 /nfs/dbraw/zinc/16/20/59/965162059.db2.gz FYRBJHCRBBWTLM-UHFFFAOYSA-N -2 0 239.365 2.655 20 0 BFADRL C[C@H](OCc1ccc(C(=O)[O-])cc1)C1=CC=C[CH]1 ZINC001205681393 967771488 /nfs/dbraw/zinc/77/14/88/967771488.db2.gz WHBCFWMAFAHWSF-NSHDSACASA-N -2 0 243.282 2.990 20 0 BFADRL Cc1occc1-c1c(C(=O)[O-])cccc1C(=O)[O-] ZINC001243066863 970255867 /nfs/dbraw/zinc/25/58/67/970255867.db2.gz ZLSBAQZCWLFMQA-UHFFFAOYSA-N -2 0 246.218 2.651 20 0 BFADRL [S-]c1cc([S-])cc(NC2CCOCC2)c1 ZINC001161866860 964800294 /nfs/dbraw/zinc/80/02/94/964800294.db2.gz JXJYQSSFOMHFOL-UHFFFAOYSA-N -2 0 241.381 2.855 20 0 BFADRL O=C([O-])c1sccc1-c1ccccc1C(=O)[O-] ZINC001205572427 967701370 /nfs/dbraw/zinc/70/13/70/967701370.db2.gz JWWZLQALVWCRLX-UHFFFAOYSA-N -2 0 248.259 2.812 20 0 BFADRL O=C([O-])c1ccc(-c2cc(F)ccc2[S-])cn1 ZINC001242338479 983588082 /nfs/dbraw/zinc/58/80/82/983588082.db2.gz XKWSDBZMCKZWSF-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL OCc1ccc(-c2cc([S-])cc([S-])c2)cn1 ZINC001243469571 985009739 /nfs/dbraw/zinc/00/97/39/985009739.db2.gz BSPWLUFXUFGRRE-UHFFFAOYSA-N -2 0 249.360 2.818 20 0 BFADRL O=C([O-])c1cnc(F)c(-c2ccccc2[S-])c1 ZINC001244759235 971427143 /nfs/dbraw/zinc/42/71/43/971427143.db2.gz ADIHBRWEIQABRM-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL CC(C)[C@H](CO)Nc1cc([S-])cc([S-])c1 ZINC001161744652 964728694 /nfs/dbraw/zinc/72/86/94/964728694.db2.gz IQYIATKGVYYYPN-NSHDSACASA-N -2 0 243.397 2.693 20 0 BFADRL O=C([O-])c1cccc(C(=O)[O-])c1-c1ccsc1 ZINC001239508506 980675715 /nfs/dbraw/zinc/67/57/15/980675715.db2.gz LLHDHOJMOQMJGC-UHFFFAOYSA-N -2 0 248.259 2.812 20 0 BFADRL O=C([O-])c1cncc(-c2ccc([S-])c(F)c2)c1 ZINC001241803459 983060196 /nfs/dbraw/zinc/06/01/96/983060196.db2.gz QQIGTNYQGDJVPM-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL [S-]c1cc([S-])cc(-c2ncc[nH]2)c1 ZINC001242018461 983221789 /nfs/dbraw/zinc/22/17/89/983221789.db2.gz HULDHOCEJXGZRL-UHFFFAOYSA-N -2 0 208.311 2.654 20 0 BFADRL O=C([O-])c1ccc(-c2ccccc2C(=O)[O-])s1 ZINC000516472854 488075442 /nfs/dbraw/zinc/07/54/42/488075442.db2.gz KQWWSAUACSKQJH-UHFFFAOYSA-N -2 0 248.259 2.812 20 0 BFADRL CC(C)=CCc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001249950968 967193523 /nfs/dbraw/zinc/19/35/23/967193523.db2.gz CKGXXUNMKZRYLM-UHFFFAOYSA-N -2 0 234.251 2.592 20 0 BFADRL O=C([O-])c1cncc(Nc2ccccc2[S-])c1 ZINC001175841968 977758908 /nfs/dbraw/zinc/75/89/08/977758908.db2.gz HZQYLDHOFMJPIA-UHFFFAOYSA-N -2 0 246.291 2.812 20 0 BFADRL O=C([O-])c1cccc(C(=O)[O-])c1C1=CCCC1 ZINC001239787524 980920963 /nfs/dbraw/zinc/92/09/63/980920963.db2.gz CXZFRGPQCMRPFB-UHFFFAOYSA-N -2 0 232.235 2.650 20 0 BFADRL Cc1n[nH]cc1-c1cc([S-])cc([S-])c1 ZINC001240520904 981451727 /nfs/dbraw/zinc/45/17/27/981451727.db2.gz DFMLYWKCMLKEQS-UHFFFAOYSA-N -2 0 222.338 2.963 20 0 BFADRL OCc1cncc(-c2cc([S-])cc([S-])c2)c1 ZINC001242974022 984343490 /nfs/dbraw/zinc/34/34/90/984343490.db2.gz SXVHSIXTYNPVLQ-UHFFFAOYSA-N -2 0 249.360 2.818 20 0 BFADRL O=C([O-])c1cc(-c2cccc([S-])c2)cnc1F ZINC001244752579 986324378 /nfs/dbraw/zinc/32/43/78/986324378.db2.gz GPMRHPVIBMVEOR-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL [S-]c1cc([S-])cc(NCc2cncnc2)c1 ZINC001167266379 957607069 /nfs/dbraw/zinc/60/70/69/957607069.db2.gz YZDLDNPYLKNJFE-UHFFFAOYSA-N -2 0 249.364 2.666 20 0 BFADRL CC(C)CCc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001249964981 978867397 /nfs/dbraw/zinc/86/73/97/978867397.db2.gz YFHVRAZJHGSGBA-UHFFFAOYSA-N -2 0 236.267 2.672 20 0 BFADRL CCC1(Nc2cc([S-])cc([S-])c2)COC1 ZINC001168325191 964452425 /nfs/dbraw/zinc/45/24/25/964452425.db2.gz IYQGMMCWWMFONP-UHFFFAOYSA-N -2 0 241.381 2.855 20 0 BFADRL CC(C)(C)Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001249923007 978677241 /nfs/dbraw/zinc/67/72/41/978677241.db2.gz WXGXENPWHCDPRL-UHFFFAOYSA-N -2 0 236.267 2.672 20 0 BFADRL CC(C)(C)/C=C/c1ccc(P(=O)([O-])[O-])cc1 ZINC001241566202 982809433 /nfs/dbraw/zinc/80/94/33/982809433.db2.gz MQMNOPMXDMGMGF-CMDGGOBGSA-N -2 0 240.239 2.549 20 0 BFADRL O=C([O-])c1ccc(-c2ccc([S-])c(F)c2)cn1 ZINC001242337747 983583578 /nfs/dbraw/zinc/58/35/78/983583578.db2.gz HADFXJBRJVQWLE-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL [S-]c1cc([S-])cc(-c2ccncn2)c1 ZINC001242918006 984289380 /nfs/dbraw/zinc/28/93/80/984289380.db2.gz YLSVPVMHWOJNRH-UHFFFAOYSA-N -2 0 220.322 2.721 20 0 BFADRL CC(C)=Cc1c(C(=O)[O-])cccc1C(=O)[O-] ZINC001240632214 968581380 /nfs/dbraw/zinc/58/13/80/968581380.db2.gz KPYPFODQUJMIAH-UHFFFAOYSA-N -2 0 220.224 2.506 20 0 BFADRL O=C([O-])c1cncc(Nc2ccc([S-])cc2)c1 ZINC001175841521 977759181 /nfs/dbraw/zinc/75/91/81/977759181.db2.gz JQVYZHQLCPEOAS-UHFFFAOYSA-N -2 0 246.291 2.812 20 0 BFADRL O=C([O-])c1cc(C(=O)[O-])cc(C2CCCC2)c1 ZINC001250041657 979481678 /nfs/dbraw/zinc/48/16/78/979481678.db2.gz VGXWMMDEFVNNFG-UHFFFAOYSA-N -2 0 234.251 2.741 20 0 BFADRL [S-]c1cc([S-])cc(-c2cncnc2)c1 ZINC001240377220 981328235 /nfs/dbraw/zinc/32/82/35/981328235.db2.gz UWYPFSVRQQIEOK-UHFFFAOYSA-N -2 0 220.322 2.721 20 0 BFADRL Cc1nc(N)ncc1-c1cc([S-])cc([S-])c1 ZINC001241646851 982886686 /nfs/dbraw/zinc/88/66/86/982886686.db2.gz MIQMCLAZJOIBGG-UHFFFAOYSA-N -2 0 249.364 2.612 20 0 BFADRL O=C([O-])c1cncc(-c2ccc([S-])cc2F)c1 ZINC001241804214 983060450 /nfs/dbraw/zinc/06/04/50/983060450.db2.gz IWQHZSRYLFTGMK-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL Nc1cc(-c2cc([S-])cc([S-])c2)ccn1 ZINC001241169563 982310730 /nfs/dbraw/zinc/31/07/30/982310730.db2.gz FOEJGDDVGWRUPG-UHFFFAOYSA-N -2 0 234.349 2.908 20 0 BFADRL Nc1cncc(-c2cc([S-])cc([S-])c2)c1 ZINC001242502038 983826595 /nfs/dbraw/zinc/82/65/95/983826595.db2.gz NOMWSVQJWABQJE-UHFFFAOYSA-N -2 0 234.349 2.908 20 0 BFADRL O=C([O-])c1cnc(F)c(-c2ccc([S-])cc2)c1 ZINC001244760433 986327878 /nfs/dbraw/zinc/32/78/78/986327878.db2.gz OBXCOLHVZOSEEN-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL O=C([O-])c1ccc(-c2cccc(C(=O)[O-])c2)s1 ZINC000584353787 356111859 /nfs/dbraw/zinc/11/18/59/356111859.db2.gz PMZGIGRSBAQEKN-UHFFFAOYSA-N -2 0 248.259 2.812 20 0 BFADRL [S-]c1cc([S-])cc(N[C@H]2CCCOC2)c1 ZINC001169668403 969805644 /nfs/dbraw/zinc/80/56/44/969805644.db2.gz YBTZTSSJZACKGX-QMMMGPOBSA-N -2 0 241.381 2.855 20 0 BFADRL CO[C@@H](C)CNc1cc([S-])cc([S-])c1 ZINC001169776877 969839606 /nfs/dbraw/zinc/83/96/06/969839606.db2.gz QJWBGYLHHKZBIW-ZETCQYMHSA-N -2 0 229.370 2.711 20 0 BFADRL CCCC[C@@H](C)OCCCC[P@@](=O)([O-])O ZINC001225023556 974151507 /nfs/dbraw/zinc/15/15/07/974151507.db2.gz YGPVXXWRGNSDDM-SNVBAGLBSA-N -2 0 238.264 2.540 20 0 BFADRL Nc1ccc(-c2cc([S-])cc([S-])c2)cn1 ZINC001236318660 979531846 /nfs/dbraw/zinc/53/18/46/979531846.db2.gz ZWHPCIRVNHHZEK-UHFFFAOYSA-N -2 0 234.349 2.908 20 0 BFADRL Cn1cc(-c2cc([S-])cc([S-])c2)cn1 ZINC001240295853 981246347 /nfs/dbraw/zinc/24/63/47/981246347.db2.gz BYGMCSLYZZRVII-UHFFFAOYSA-N -2 0 222.338 2.665 20 0 BFADRL [S-]c1cc([S-])cc(-c2ccnnc2)c1 ZINC001242061674 983230777 /nfs/dbraw/zinc/23/07/77/983230777.db2.gz PQFNOQMBFLOTHW-UHFFFAOYSA-N -2 0 220.322 2.721 20 0 BFADRL CC(C)(CCO)Nc1cc([S-])cc([S-])c1 ZINC001167741276 960391758 /nfs/dbraw/zinc/39/17/58/960391758.db2.gz BOMLXONXSNVFML-UHFFFAOYSA-N -2 0 243.397 2.837 20 0 BFADRL O=C([O-])c1ccc(-c2ccc([S-])cc2F)cn1 ZINC001242337076 983581657 /nfs/dbraw/zinc/58/16/57/983581657.db2.gz XJNOMOVCWZGXBE-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL O=C([O-])c1cc(-c2ccccc2[S-])cnc1F ZINC001244753689 986324630 /nfs/dbraw/zinc/32/46/30/986324630.db2.gz UDHWUCZDOLWBTQ-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL [S-]c1cc([S-])cc(-c2cc[nH]n2)c1 ZINC001245311013 971770371 /nfs/dbraw/zinc/77/03/71/971770371.db2.gz MRSYSUFOPNWQAO-UHFFFAOYSA-N -2 0 208.311 2.654 20 0 BFADRL [CH2]CCNC(=S)[N-]c1ccccc1SC ZINC001249714965 967037817 /nfs/dbraw/zinc/03/78/17/967037817.db2.gz PPWYPSOXTVSBHA-UHFFFAOYSA-N -2 0 239.389 2.919 20 0 BFADRL [S-]c1cc([S-])cc(C2=CCOC2)c1 ZINC001239490741 980650959 /nfs/dbraw/zinc/65/09/59/980650959.db2.gz ZJPMZNZOXXTLEV-UHFFFAOYSA-N -2 0 210.323 2.678 20 0 BFADRL Cc1nn(C)cc1-c1cc([S-])cc([S-])c1 ZINC001240302939 981268823 /nfs/dbraw/zinc/26/88/23/981268823.db2.gz LNOQPTCCGBWCTM-UHFFFAOYSA-N -2 0 236.365 2.973 20 0 BFADRL Cc1c(-c2cc([S-])cc([S-])c2)cnn1C ZINC001240384805 981344532 /nfs/dbraw/zinc/34/45/32/981344532.db2.gz UCVUBTDEPOHRFN-UHFFFAOYSA-N -2 0 236.365 2.973 20 0 BFADRL CCC/C=C/c1c(C(=O)[O-])cccc1C(=O)[O-] ZINC001242254987 983479704 /nfs/dbraw/zinc/47/97/04/983479704.db2.gz NLMXMIORDABTTO-GQCTYLIASA-N -2 0 234.251 2.896 20 0 BFADRL O=C([O-])c1ccc(-c2ccccc2[S-])cn1 ZINC001242335952 983575953 /nfs/dbraw/zinc/57/59/53/983575953.db2.gz UHJBOPLTVPQHLK-UHFFFAOYSA-N -2 0 231.276 2.736 20 0 BFADRL Cn1cc(-c2cc([S-])cc([S-])c2)ccc1=O ZINC001240334101 981305332 /nfs/dbraw/zinc/30/53/32/981305332.db2.gz NSUXYWLHOGRIIJ-UHFFFAOYSA-N -2 0 249.360 2.630 20 0 BFADRL Cn1ccc(-c2cc([S-])cc([S-])c2)n1 ZINC001242460493 983778962 /nfs/dbraw/zinc/77/89/62/983778962.db2.gz WRKRKAOGZYZRGT-UHFFFAOYSA-N -2 0 222.338 2.665 20 0 BFADRL C/C=C(\C)c1c(C(=O)[O-])cccc1C(=O)[O-] ZINC001242757412 984114462 /nfs/dbraw/zinc/11/44/62/984114462.db2.gz JLJPYIUHVMWBJT-XVNBXDOJSA-N -2 0 220.224 2.506 20 0 BFADRL Nc1ncccc1-c1cc([S-])cc([S-])c1 ZINC001243473916 985022103 /nfs/dbraw/zinc/02/21/03/985022103.db2.gz PAVAQJKSJKRWEV-UHFFFAOYSA-N -2 0 234.349 2.908 20 0 BFADRL C[C@@H](OCc1ccc(C(=O)[O-])cc1)C1=CC=C[CH]1 ZINC001205681392 967768047 /nfs/dbraw/zinc/76/80/47/967768047.db2.gz WHBCFWMAFAHWSF-LLVKDONJSA-N -2 0 243.282 2.990 20 0 BFADRL O=C([O-])c1ccc(Nc2ccc([S-])cc2)cn1 ZINC001210178271 969821082 /nfs/dbraw/zinc/82/10/82/969821082.db2.gz YHBVEKYURURASU-UHFFFAOYSA-N -2 0 246.291 2.812 20 0 BFADRL O=C([O-])c1cncc(-c2ccc([S-])cc2)c1 ZINC001241803809 983053133 /nfs/dbraw/zinc/05/31/33/983053133.db2.gz VQEYQFLWTCJOKP-UHFFFAOYSA-N -2 0 231.276 2.736 20 0 BFADRL O=C([O-])c1cncc(-c2cccc([S-])c2)c1 ZINC001241801779 983056503 /nfs/dbraw/zinc/05/65/03/983056503.db2.gz RPOSKXUDSCGYDR-UHFFFAOYSA-N -2 0 231.276 2.736 20 0 BFADRL O=C([O-])c1ccc(-c2ccc([S-])cc2)cn1 ZINC001242335408 983576761 /nfs/dbraw/zinc/57/67/61/983576761.db2.gz DFVXOFGYIQHRGQ-UHFFFAOYSA-N -2 0 231.276 2.736 20 0 BFADRL FC(F)CNc1cc([S-])cc([S-])c1 ZINC001161815533 964764743 /nfs/dbraw/zinc/76/47/43/964764743.db2.gz JDDJAHBSFFDRLT-UHFFFAOYSA-N -2 0 221.297 2.941 20 0 BFADRL O=C([O-])c1cc(CC2CCCC2)cc(C(=O)[O-])c1 ZINC001250429950 967848094 /nfs/dbraw/zinc/84/80/94/967848094.db2.gz SNOWWANDXIVGFB-UHFFFAOYSA-N -2 0 248.278 2.816 20 0 BFADRL O=C([O-])c1ccc(Nc2ccccc2[S-])cn1 ZINC001210177406 969820734 /nfs/dbraw/zinc/82/07/34/969820734.db2.gz WQPXXRPGLYLSAY-UHFFFAOYSA-N -2 0 246.291 2.812 20 0 BFADRL [S-]c1cc([S-])cc(-c2cnoc2)c1 ZINC001239188756 980493093 /nfs/dbraw/zinc/49/30/93/980493093.db2.gz NUAWIYNUSBITII-UHFFFAOYSA-N -2 0 209.295 2.919 20 0 BFADRL O=C([O-])c1cncc(-c2ccccc2[S-])c1 ZINC001241801190 983057572 /nfs/dbraw/zinc/05/75/72/983057572.db2.gz AXOPQCQNUYOHMZ-UHFFFAOYSA-N -2 0 231.276 2.736 20 0 BFADRL O=C([O-])c1cncc(-c2cc(F)ccc2[S-])c1 ZINC001241803455 983059054 /nfs/dbraw/zinc/05/90/54/983059054.db2.gz QMYJNGZTEAFGIU-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL Cn1cncc1-c1cc([S-])cc([S-])c1 ZINC001243071157 984499092 /nfs/dbraw/zinc/49/90/92/984499092.db2.gz OCUNNWHXHOKVKF-UHFFFAOYSA-N -2 0 222.338 2.665 20 0 BFADRL O=C([O-])c1cc(-c2ccc([S-])cc2)cnc1F ZINC001244752769 986323695 /nfs/dbraw/zinc/32/36/95/986323695.db2.gz JQIHGKSDLIHPBD-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL [S-]c1cc([S-])cc(-c2cn[nH]c2)c1 ZINC001240242987 981220545 /nfs/dbraw/zinc/22/05/45/981220545.db2.gz MPOQEMORCDRDPZ-UHFFFAOYSA-N -2 0 208.311 2.654 20 0 BFADRL Cc1cc(-c2cc([S-])cc([S-])c2)n(C)n1 ZINC001240859478 981898284 /nfs/dbraw/zinc/89/82/84/981898284.db2.gz HWONZVPWFHCTFD-UHFFFAOYSA-N -2 0 236.365 2.973 20 0 BFADRL Cn1ccc(-c2cc([S-])cc([S-])c2)cc1=O ZINC001240991834 982078018 /nfs/dbraw/zinc/07/80/18/982078018.db2.gz ZHTQLWQQZOWJRH-UHFFFAOYSA-N -2 0 249.360 2.630 20 0 BFADRL O=C([O-])c1cnc(F)c(-c2cccc([S-])c2)c1 ZINC001244760855 986329745 /nfs/dbraw/zinc/32/97/45/986329745.db2.gz RRZYKCQUCYAVCN-UHFFFAOYSA-N -2 0 249.266 2.875 20 0 BFADRL