smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1[n-]nnc1[C@H]1CCCCN1C ZINC000685952523 538896363 /nfs/dbraw/zinc/89/63/63/538896363.db2.gz AFEUPYGPXJOYHY-SSDOTTSWSA-N -1 3 224.264 0.748 10 0 BCAEHM COC(=O)c1nn[n-]c1[C@H]1CCCCN1C ZINC000685952523 538896364 /nfs/dbraw/zinc/89/63/64/538896364.db2.gz AFEUPYGPXJOYHY-SSDOTTSWSA-N -1 3 224.264 0.748 10 0 BCAEHM COC(=O)c1nn[n-]c1[C@H]1CCO[C@H]1C ZINC000685953155 538897587 /nfs/dbraw/zinc/89/75/87/538897587.db2.gz GNLKOIVOQLGXMY-WDSKDSINSA-N -1 3 211.221 0.484 10 0 BCAEHM COC(=O)c1[n-]nnc1[C@H]1CCO[C@H]1C ZINC000685953155 538897589 /nfs/dbraw/zinc/89/75/89/538897589.db2.gz GNLKOIVOQLGXMY-WDSKDSINSA-N -1 3 211.221 0.484 10 0 BCAEHM COC(=O)c1n[n-]nc1[C@H]1CCO[C@H]1C ZINC000685953155 538897591 /nfs/dbraw/zinc/89/75/91/538897591.db2.gz GNLKOIVOQLGXMY-WDSKDSINSA-N -1 3 211.221 0.484 10 0 BCAEHM O=C1[N-]c2cc(SCCO)ccc2C1=O ZINC000036336157 343978976 /nfs/dbraw/zinc/97/89/76/343978976.db2.gz GPEWHGSDCKVXRR-UHFFFAOYSA-N -1 3 223.253 0.906 10 0 BCAEHM CO[C@@]1(C)C[C@@H]1n1c(=O)[n-][nH]c1=S ZINC000575582931 398151667 /nfs/dbraw/zinc/15/16/67/398151667.db2.gz VFQLEMAPJYNNRE-FFWSUHOLSA-N -1 3 201.251 0.622 10 0 BCAEHM Cc1cc(NC(=O)[C@@H](C)N)ccc1C(=O)[O-] ZINC000044750445 178143798 /nfs/dbraw/zinc/14/37/98/178143798.db2.gz KEHBWCIRNHDAHJ-SSDOTTSWSA-N -1 3 222.244 0.979 10 0 BCAEHM Cc1cc([C@@H](N)c2nn[n-]n2)ccc1F ZINC000050559652 178237875 /nfs/dbraw/zinc/23/78/75/178237875.db2.gz UXBXAKPXMJUXTD-MRVPVSSYSA-N -1 3 207.212 0.695 10 0 BCAEHM Cc1cc([C@@H](N)c2nnn[n-]2)ccc1F ZINC000050559652 178237878 /nfs/dbraw/zinc/23/78/78/178237878.db2.gz UXBXAKPXMJUXTD-MRVPVSSYSA-N -1 3 207.212 0.695 10 0 BCAEHM CCOC(=O)c1nn[n-]c1-c1cncn1C ZINC000231890001 538953022 /nfs/dbraw/zinc/95/30/22/538953022.db2.gz AKAMAXPNLWLJBT-UHFFFAOYSA-N -1 3 221.220 0.382 10 0 BCAEHM CCOC(=O)c1[n-]nnc1-c1cncn1C ZINC000231890001 538953024 /nfs/dbraw/zinc/95/30/24/538953024.db2.gz AKAMAXPNLWLJBT-UHFFFAOYSA-N -1 3 221.220 0.382 10 0 BCAEHM CCOC(=O)c1n[n-]nc1-c1cncn1C ZINC000231890001 538953025 /nfs/dbraw/zinc/95/30/25/538953025.db2.gz AKAMAXPNLWLJBT-UHFFFAOYSA-N -1 3 221.220 0.382 10 0 BCAEHM CCC[C@H](NC(=O)[C@@H]1CCCCN1)C(=O)[O-] ZINC000040482968 346842317 /nfs/dbraw/zinc/84/23/17/346842317.db2.gz BWFYHSCMZRPBRL-IUCAKERBSA-N -1 3 228.292 0.498 10 0 BCAEHM Clc1nccc(NCCc2nnn[n-]2)n1 ZINC000306656107 361863294 /nfs/dbraw/zinc/86/32/94/361863294.db2.gz ZGNFMIUKGPLGKC-UHFFFAOYSA-N -1 3 225.643 0.298 10 0 BCAEHM Clc1nccc(NCCc2nn[n-]n2)n1 ZINC000306656107 361863300 /nfs/dbraw/zinc/86/33/00/361863300.db2.gz ZGNFMIUKGPLGKC-UHFFFAOYSA-N -1 3 225.643 0.298 10 0 BCAEHM Cc1nn([C@H](C)[C@@H](N)C(=O)[O-])cc1Cl ZINC000710720139 539028020 /nfs/dbraw/zinc/02/80/20/539028020.db2.gz TXUCERRCDCAMCY-IYSWYEEDSA-N -1 3 217.656 0.818 10 0 BCAEHM CC(C)c1nccn1[C@H](C)[C@H](N)C(=O)[O-] ZINC000710719141 539028209 /nfs/dbraw/zinc/02/82/09/539028209.db2.gz OCOAETIZSXUMNT-SFYZADRCSA-N -1 3 211.265 0.979 10 0 BCAEHM C[C@H](CN1CCOCC1(C)C)C(=O)[O-] ZINC000042462467 362001616 /nfs/dbraw/zinc/00/16/16/362001616.db2.gz VFCRCOXDRBCHLH-MRVPVSSYSA-N -1 3 201.266 0.818 10 0 BCAEHM O=C([O-])CN1CC[C@H](NC(=O)C2CCC2)C1 ZINC000390186999 343078859 /nfs/dbraw/zinc/07/88/59/343078859.db2.gz MAEQNXPWOCNWQD-VIFPVBQESA-N -1 3 226.276 0.062 10 0 BCAEHM O=C([O-])c1ccc(N2CCNCC2)cc1O ZINC000072266158 343110751 /nfs/dbraw/zinc/11/07/51/343110751.db2.gz YVFQBLJLBDEBDA-UHFFFAOYSA-N -1 3 222.244 0.500 10 0 BCAEHM Nc1nc2ccc([C@@H](N)C(=O)[O-])cc2s1 ZINC000034162159 343265725 /nfs/dbraw/zinc/26/57/25/343265725.db2.gz QENOSBWAVWQODO-SSDOTTSWSA-N -1 3 223.257 0.963 10 0 BCAEHM CC(C)C[C@H](CNC(=O)/C=C/C(=O)[O-])N(C)C ZINC000037792572 187260864 /nfs/dbraw/zinc/26/08/64/187260864.db2.gz ZGESYJCCJIGXFJ-BRAIEQGRSA-N -1 3 242.319 0.720 10 0 BCAEHM COC(=O)c1cnc(-c2cnn(C)c2)[n-]1 ZINC000051170987 346975665 /nfs/dbraw/zinc/97/56/65/346975665.db2.gz YCSQLPVTCCFXFN-UHFFFAOYSA-N -1 3 206.205 0.597 10 0 BCAEHM COC(=O)c1c[n-]c(-c2cnn(C)c2)n1 ZINC000051170987 346975669 /nfs/dbraw/zinc/97/56/69/346975669.db2.gz YCSQLPVTCCFXFN-UHFFFAOYSA-N -1 3 206.205 0.597 10 0 BCAEHM CN([O-])S(=O)(=O)c1cccnc1F ZINC000401951424 344080469 /nfs/dbraw/zinc/08/04/69/344080469.db2.gz MHDPCAYRYPSLDS-UHFFFAOYSA-N -1 3 206.198 0.230 10 0 BCAEHM Nc1c(=O)[n-]cnc1OCC(F)(F)F ZINC000236322526 344355080 /nfs/dbraw/zinc/35/50/80/344355080.db2.gz VJKPORABCDJEIU-UHFFFAOYSA-N -1 3 209.127 0.293 10 0 BCAEHM CC(C)(N)C(=O)N[C@](C)(C(=O)[O-])C1CC1 ZINC000040924691 187290518 /nfs/dbraw/zinc/29/05/18/187290518.db2.gz RFGAKVUJORSPKV-JTQLQIEISA-N -1 3 214.265 0.093 10 0 BCAEHM C[C@H](N)C(=O)N1[C@@H]2CCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000044019172 344369828 /nfs/dbraw/zinc/36/98/28/344369828.db2.gz LFRBCLJVMRACEC-KDXUFGMBSA-N -1 3 226.276 0.188 10 0 BCAEHM C[C@@H]1C[C@@H]1[N-]S(=O)(=O)c1cc[nH]n1 ZINC000223462223 344403000 /nfs/dbraw/zinc/40/30/00/344403000.db2.gz DBICCLLZUMKENH-RITPCOANSA-N -1 3 201.251 0.096 10 0 BCAEHM CSC[C@@H](C)n1c(=O)[n-][nH]c1=S ZINC000128034325 344719714 /nfs/dbraw/zinc/71/97/14/344719714.db2.gz JVHARRBSGLJINT-SCSAIBSYSA-N -1 3 205.308 0.784 10 0 BCAEHM NC(=O)c1cc(OC(F)(F)F)c([O-])cn1 ZINC000238617117 344685954 /nfs/dbraw/zinc/68/59/54/344685954.db2.gz WVFMFGZOWIHHQG-UHFFFAOYSA-N -1 3 222.122 0.785 10 0 BCAEHM CSC1(CN2CC(=O)[N-]C2=O)CCC1 ZINC000235045031 344750202 /nfs/dbraw/zinc/75/02/02/344750202.db2.gz CFRMFJFWGHANIK-UHFFFAOYSA-N -1 3 214.290 0.824 10 0 BCAEHM Cc1cc(C(=O)[O-])cc(N[C@H](C)CO)n1 ZINC000166407458 344888969 /nfs/dbraw/zinc/88/89/69/344888969.db2.gz SXPQBKIQKQJRBS-SSDOTTSWSA-N -1 3 210.233 0.881 10 0 BCAEHM O=c1[n-][nH]c(=S)n1C[C@@H]1CCCCO1 ZINC000061591292 345011140 /nfs/dbraw/zinc/01/11/40/345011140.db2.gz QFBQITRLNNPNIE-LURJTMIESA-N -1 3 215.278 0.803 10 0 BCAEHM CCO[C@@]1([O-])COC(=O)[C@]1(F)Br ZINC000135773743 345789323 /nfs/dbraw/zinc/78/93/23/345789323.db2.gz OEGZBQHDHCEMJK-NTSWFWBYSA-N -1 3 243.028 0.329 10 0 BCAEHM CO[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000062125325 346207813 /nfs/dbraw/zinc/20/78/13/346207813.db2.gz VSQYQZMLJGTFRS-UHFFFAOYSA-N -1 3 222.653 0.575 10 0 BCAEHM NN=c1s[n-]nc1CSc1ncc[nH]1 ZINC000236275320 346217932 /nfs/dbraw/zinc/21/79/32/346217932.db2.gz XVFXHQMAZPENNV-UHFFFAOYSA-N -1 3 228.306 0.839 10 0 BCAEHM Cc1nc([C@H]2CCN(C)C2)ncc1C(=O)[O-] ZINC000669378284 537968488 /nfs/dbraw/zinc/96/84/88/537968488.db2.gz CVWUJYDCKWMSGS-QMMMGPOBSA-N -1 3 221.260 0.902 10 0 BCAEHM CN1CCC(c2nccc(C(=O)[O-])n2)CC1 ZINC000669379290 537977019 /nfs/dbraw/zinc/97/70/19/537977019.db2.gz ZTVQHYNSYWIGNS-UHFFFAOYSA-N -1 3 221.260 0.984 10 0 BCAEHM CS(=O)(=O)[N-]c1cnn2c1NCCC2 ZINC000669380182 537983692 /nfs/dbraw/zinc/98/36/92/537983692.db2.gz UCHKKMFLCBGDEE-UHFFFAOYSA-N -1 3 216.266 0.070 10 0 BCAEHM Cc1nc(C(=O)[O-])sc1[C@H]1CNCCN1 ZINC000669379885 537982850 /nfs/dbraw/zinc/98/28/50/537982850.db2.gz HYTWJXXFJIOHAI-ZCFIWIBFSA-N -1 3 227.289 0.384 10 0 BCAEHM Cc1ccccc1C(=O)C[C@H](N)C(=O)[O-] ZINC000000019525 179245560 /nfs/dbraw/zinc/24/55/60/179245560.db2.gz NJPWJCRSWNKWDA-VIFPVBQESA-N -1 3 207.229 0.980 10 0 BCAEHM CN(C)c1nc([C@@H]2CCN(C)C2)cc(=O)[n-]1 ZINC000669381958 538000417 /nfs/dbraw/zinc/00/04/17/538000417.db2.gz BRAGUMVFDGDUBK-MRVPVSSYSA-N -1 3 222.292 0.667 10 0 BCAEHM C[C@@H](N1CCOC[C@H]1C(=O)[O-])C1(C)CC1 ZINC000251576687 362888292 /nfs/dbraw/zinc/88/82/92/362888292.db2.gz NIPDJXQPZNCITB-BDAKNGLRSA-N -1 3 213.277 0.960 10 0 BCAEHM C[C@H](N1CCOC[C@H]1C(=O)[O-])C1(C)CC1 ZINC000251576701 362888339 /nfs/dbraw/zinc/88/83/39/362888339.db2.gz NIPDJXQPZNCITB-IUCAKERBSA-N -1 3 213.277 0.960 10 0 BCAEHM CC(C)(C)[N-]S(=O)(=O)c1c[nH]nc1N ZINC000037471423 348612924 /nfs/dbraw/zinc/61/29/24/348612924.db2.gz PIAGFMLHLBVROU-UHFFFAOYSA-N -1 3 218.282 0.069 10 0 BCAEHM O=C([O-])C1=NO[C@]2(C1)CN1CCC2CC1 ZINC000725246860 538009792 /nfs/dbraw/zinc/00/97/92/538009792.db2.gz ZBTGWIWFOQLKIN-SNVBAGLBSA-N -1 3 210.233 0.312 10 0 BCAEHM COCc1nc([C@@H]2CCN(C)C2)cc(=O)[n-]1 ZINC000669383880 538012447 /nfs/dbraw/zinc/01/24/47/538012447.db2.gz ZTNRZPQGUOBUJQ-MRVPVSSYSA-N -1 3 223.276 0.748 10 0 BCAEHM C[C@H](C(=O)[O-])N(C)C(=O)[C@H]1C[C@H](C)CCN1 ZINC000253164133 349228174 /nfs/dbraw/zinc/22/81/74/349228174.db2.gz XRQHSXUKWBQVCT-IWSPIJDZSA-N -1 3 228.292 0.306 10 0 BCAEHM O=C([O-])c1c(Cl)ccnc1N1CCNCC1 ZINC000725256488 538057945 /nfs/dbraw/zinc/05/79/45/538057945.db2.gz PZNPLPUGYGZYCK-UHFFFAOYSA-N -1 3 241.678 0.843 10 0 BCAEHM CCC[C@@H](NC(=O)[C@H](N)C(C)(C)C)C(=O)[O-] ZINC000162681285 350160168 /nfs/dbraw/zinc/16/01/68/350160168.db2.gz DOOHMGGMPJWZIK-SFYZADRCSA-N -1 3 230.308 0.729 10 0 BCAEHM Cc1nc(CN[C@@H](C)c2nnn[n-]2)c[nH]1 ZINC000054822545 180154787 /nfs/dbraw/zinc/15/47/87/180154787.db2.gz HKWXOINCPNRBMC-YFKPBYRVSA-N -1 3 207.241 0.082 10 0 BCAEHM Cc1nc(CN[C@@H](C)c2nn[n-]n2)c[nH]1 ZINC000054822545 180154788 /nfs/dbraw/zinc/15/47/88/180154788.db2.gz HKWXOINCPNRBMC-YFKPBYRVSA-N -1 3 207.241 0.082 10 0 BCAEHM Cn1nccc1-c1cc(=O)[n-]c(C(C)(C)N)n1 ZINC000725257617 538067952 /nfs/dbraw/zinc/06/79/52/538067952.db2.gz SQZMIYDBPXFEOS-UHFFFAOYSA-N -1 3 233.275 0.777 10 0 BCAEHM Cc1nccc(CN[C@@H](C)CC(=O)[O-])n1 ZINC000038037909 180190982 /nfs/dbraw/zinc/19/09/82/180190982.db2.gz YOKMLFSCSBGTJO-ZETCQYMHSA-N -1 3 209.249 0.738 10 0 BCAEHM C[N-]S(=O)(=O)c1ccc(=O)[nH]c1C ZINC000306688028 350844075 /nfs/dbraw/zinc/84/40/75/350844075.db2.gz IRTAETUJQWEVDF-UHFFFAOYSA-N -1 3 202.235 0.004 10 0 BCAEHM C[C@@H]1C[C@H](N2CCO[C@@H](C(=O)[O-])C2)[C@H]1C ZINC000306694616 350846535 /nfs/dbraw/zinc/84/65/35/350846535.db2.gz UWSDSPSSAQKQIR-XFWSIPNHSA-N -1 3 213.277 0.816 10 0 BCAEHM C[C@@H]1C[C@H](N2CCO[C@H](C(=O)[O-])C2)[C@@H]1C ZINC000306694611 350847056 /nfs/dbraw/zinc/84/70/56/350847056.db2.gz UWSDSPSSAQKQIR-IMSYWVGJSA-N -1 3 213.277 0.816 10 0 BCAEHM CN1CC[C@@H](n2ccc(=O)[n-]c2=S)C1 ZINC000052313219 350979335 /nfs/dbraw/zinc/97/93/35/350979335.db2.gz GZHCJVYIRVYTLH-SSDOTTSWSA-N -1 3 211.290 0.782 10 0 BCAEHM C[C@@H]1CSC[C@H]1N1CC(=O)[N-]C1=O ZINC000306795316 351042583 /nfs/dbraw/zinc/04/25/83/351042583.db2.gz INWFPOCDJJFQMD-PHDIDXHHSA-N -1 3 200.263 0.290 10 0 BCAEHM O=c1[n-]c(NC2CNC2)ncc1Cl ZINC000306804506 351058823 /nfs/dbraw/zinc/05/88/23/351058823.db2.gz XYUWGECFVXEIPY-UHFFFAOYSA-N -1 3 200.629 0.219 10 0 BCAEHM CC(C)(C)N1CCCO[C@H](c2nnn[n-]2)C1 ZINC000616649914 351180400 /nfs/dbraw/zinc/18/04/00/351180400.db2.gz PQNFGCBFIMLPNJ-QMMMGPOBSA-N -1 3 225.296 0.762 10 0 BCAEHM CC[C@H](CN)Nc1ncc(Cl)c(=O)[n-]1 ZINC000306885015 351292398 /nfs/dbraw/zinc/29/23/98/351292398.db2.gz QYPPPZCMHHUDJT-RXMQYKEDSA-N -1 3 216.672 0.985 10 0 BCAEHM Cc1c(Cl)[n-]c(=O)n(CCF)c1=O ZINC000307031762 351432515 /nfs/dbraw/zinc/43/25/15/351432515.db2.gz PKJXFZKPANSVIB-UHFFFAOYSA-N -1 3 206.604 0.880 10 0 BCAEHM C[C@H]1CCN(c2nc([O-])cs2)C[C@H]1O ZINC000307148032 351499915 /nfs/dbraw/zinc/49/99/15/351499915.db2.gz PSRHKHMNBHMMLS-NKWVEPMBSA-N -1 3 214.290 0.319 10 0 BCAEHM O=C([O-])CN1CCCN(C2CSC2)CC1 ZINC000307195943 351596250 /nfs/dbraw/zinc/59/62/50/351596250.db2.gz NMUUOMJFAQEXCW-UHFFFAOYSA-N -1 3 230.333 0.194 10 0 BCAEHM [O-]c1csc(N2CCC[C@@H]2CO)n1 ZINC000307197405 351597180 /nfs/dbraw/zinc/59/71/80/351597180.db2.gz RMLYESFUYJDSDC-ZCFIWIBFSA-N -1 3 200.263 0.810 10 0 BCAEHM O=C(CO)Nc1ccc(Br)[n-]c1=O ZINC000307304665 351931931 /nfs/dbraw/zinc/93/19/31/351931931.db2.gz WORWBDVPEHVZMW-UHFFFAOYSA-N -1 3 247.048 0.481 10 0 BCAEHM COc1ncccc1C(=O)c1cnn[n-]1 ZINC000307335085 352054088 /nfs/dbraw/zinc/05/40/88/352054088.db2.gz CAOUPPCJGYSVDI-UHFFFAOYSA-N -1 3 204.189 0.439 10 0 BCAEHM COc1ncccc1C(=O)c1c[n-]nn1 ZINC000307335085 352054089 /nfs/dbraw/zinc/05/40/89/352054089.db2.gz CAOUPPCJGYSVDI-UHFFFAOYSA-N -1 3 204.189 0.439 10 0 BCAEHM COc1ncccc1C(=O)c1cn[n-]n1 ZINC000307335085 352054090 /nfs/dbraw/zinc/05/40/90/352054090.db2.gz CAOUPPCJGYSVDI-UHFFFAOYSA-N -1 3 204.189 0.439 10 0 BCAEHM O=c1cc(C(F)F)[n-]n1[C@@H]1CCOC1 ZINC000307361971 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CCC[C@@H](NC(=O)[C@@H](N)[C@H](C)CC)C(=O)[O-] ZINC000040490739 410876491 /nfs/dbraw/zinc/87/64/91/410876491.db2.gz OEZHVWQLBKQPLE-HLTSFMKQSA-N -1 3 230.308 0.729 10 0 BCAEHM CC(C)[C@@H](CN(C)C)NC(=O)C1(C(=O)[O-])CC1 ZINC000050292026 167394996 /nfs/dbraw/zinc/39/49/96/167394996.db2.gz QXKRELSNWVHLQZ-SECBINFHSA-N -1 3 242.319 0.554 10 0 BCAEHM CC(C)[C@@H](NC(=O)[C@H]1CCCCN1)C(=O)[O-] ZINC000040471364 167428951 /nfs/dbraw/zinc/42/89/51/167428951.db2.gz RDKBPENYPMWWFU-RKDXNWHRSA-N -1 3 228.292 0.354 10 0 BCAEHM C[C@H]1CN(CC2(C(=O)[O-])CC2)C[C@H](C)O1 ZINC000652366137 411218567 /nfs/dbraw/zinc/21/85/67/411218567.db2.gz DTFMHILUGPWLCA-IUCAKERBSA-N -1 3 213.277 0.960 10 0 BCAEHM CCN(C[C@H](C)C(=O)[O-])C(=O)[C@H]1CCCCN1 ZINC000061221617 169889221 /nfs/dbraw/zinc/88/92/21/169889221.db2.gz MDPUDYHUHLGMNG-VHSXEESVSA-N -1 3 242.319 0.698 10 0 BCAEHM CC[N-]S(=O)(=O)c1cc(N)cs1 ZINC000041043890 170136788 /nfs/dbraw/zinc/13/67/88/170136788.db2.gz QQLDOTHFXZFMEN-UHFFFAOYSA-N -1 3 206.292 0.629 10 0 BCAEHM CC[N-]S(=O)(=O)c1cc(N)ccc1F ZINC000037052586 170137275 /nfs/dbraw/zinc/13/72/75/170137275.db2.gz BROJHZLTUSKUAY-UHFFFAOYSA-N -1 3 218.253 0.706 10 0 BCAEHM O=C1[N-]C(=O)C(=CNc2nnc[nH]2)S1 ZINC000618255147 411676252 /nfs/dbraw/zinc/67/62/52/411676252.db2.gz PHCLXNAXONGLCV-IWQZZHSRSA-N -1 3 211.206 0.041 10 0 BCAEHM CC[C@@H]1CN(C[C@@H](C)C(=O)[O-])CCO1 ZINC000036770245 171082792 /nfs/dbraw/zinc/08/27/92/171082792.db2.gz MHVRJMYYMFHWBJ-RKDXNWHRSA-N -1 3 201.266 0.818 10 0 BCAEHM CC[C@H](C(N)=O)N1CCC(CC)(C(=O)[O-])CC1 ZINC000062846265 171243784 /nfs/dbraw/zinc/24/37/84/171243784.db2.gz KQHWYXMTKNDQIB-SECBINFHSA-N -1 3 242.319 0.827 10 0 BCAEHM CC[C@H](C)NC(=O)CSC[C@@H](N)C(=O)[O-] ZINC000019437472 171327696 /nfs/dbraw/zinc/32/76/96/171327696.db2.gz OQPIEKJGLDNLDN-NKWVEPMBSA-N -1 3 234.321 0.046 10 0 BCAEHM CN[C@@H](C)C(=O)N(CC(=O)[O-])CC(C)(C)C ZINC000663281229 412409501 /nfs/dbraw/zinc/40/95/01/412409501.db2.gz FNDMEBUNOCFDOG-QMMMGPOBSA-N -1 3 230.308 0.554 10 0 BCAEHM CCn1c(=O)[nH]c2[n-]c(Cl)nc2c1=O ZINC000100557511 172131938 /nfs/dbraw/zinc/13/19/38/172131938.db2.gz XHPIHUDLRNABQF-UHFFFAOYSA-N -1 3 214.612 0.086 10 0 BCAEHM CN(C)CCN1C[C@@H](CCC(=O)[O-])CC1=O ZINC000077342345 172457372 /nfs/dbraw/zinc/45/73/72/172457372.db2.gz NCJRPOGNCPWZAL-VIFPVBQESA-N -1 3 228.292 0.261 10 0 BCAEHM CN1CCN[C@@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000076187743 173097155 /nfs/dbraw/zinc/09/71/55/173097155.db2.gz WXXOAFZSUGFTLI-LLVKDONJSA-N -1 3 220.272 0.961 10 0 BCAEHM CN1CC[C@@H](n2ccnc2SCC(=O)[O-])C1 ZINC000042548292 173127638 /nfs/dbraw/zinc/12/76/38/173127638.db2.gz BYBAYJHQAYMBNG-MRVPVSSYSA-N -1 3 241.316 0.936 10 0 BCAEHM CN1CC[C@H](Nc2cc(C(=O)[O-])ccn2)C1 ZINC000042549465 173154604 /nfs/dbraw/zinc/15/46/04/173154604.db2.gz HIVQNEBTHHNMOD-VIFPVBQESA-N -1 3 221.260 0.896 10 0 BCAEHM CNCC(=O)NC1(C(=O)[O-])CCC(C)CC1 ZINC000040481536 173327564 /nfs/dbraw/zinc/32/75/64/173327564.db2.gz SJQRLKSVLICPBR-UHFFFAOYSA-N -1 3 228.292 0.356 10 0 BCAEHM CNCC(=O)Nc1ccc(O)cc1C(=O)[O-] ZINC000042431789 173333335 /nfs/dbraw/zinc/33/33/35/173333335.db2.gz LGUAYFVEYARYRI-UHFFFAOYSA-N -1 3 224.216 0.248 10 0 BCAEHM CNCC(=O)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000040469944 173333594 /nfs/dbraw/zinc/33/35/94/173333594.db2.gz BLLWXRIQROFYJR-UHFFFAOYSA-N -1 3 224.216 0.248 10 0 BCAEHM COCCNc1nc2c(c(=O)[n-]1)CCC2 ZINC000041601605 174342413 /nfs/dbraw/zinc/34/24/13/174342413.db2.gz UCAANZYDACAMNP-UHFFFAOYSA-N -1 3 209.249 0.317 10 0 BCAEHM CON(C)S(=O)(=O)c1ccc([O-])c(N)c1 ZINC000036825479 174659996 /nfs/dbraw/zinc/65/99/96/174659996.db2.gz JPYUFIHTDRYIAX-UHFFFAOYSA-N -1 3 232.261 0.156 10 0 BCAEHM COc1ccc(CCc2nnn[n-]2)cc1 ZINC000041212598 175093310 /nfs/dbraw/zinc/09/33/10/175093310.db2.gz LJLPSYWYULIPEW-UHFFFAOYSA-N -1 3 204.233 0.994 10 0 BCAEHM COc1ccc(CCc2nn[n-]n2)cc1 ZINC000041212598 175093312 /nfs/dbraw/zinc/09/33/12/175093312.db2.gz LJLPSYWYULIPEW-UHFFFAOYSA-N -1 3 204.233 0.994 10 0 BCAEHM COc1ccc(OC)c([C@@H](O)[C@@H](N)C(=O)[O-])c1 ZINC000077387219 175168464 /nfs/dbraw/zinc/16/84/64/175168464.db2.gz NMAROPUIGAEGCW-NXEZZACHSA-N -1 3 241.243 0.149 10 0 BCAEHM COc1cccc(NC(=O)c2nnc(N)[n-]2)c1 ZINC000055164364 175278048 /nfs/dbraw/zinc/27/80/48/175278048.db2.gz VNEBIXOCFYZKAP-UHFFFAOYSA-N -1 3 233.231 0.648 10 0 BCAEHM COc1cccc(NC(=O)c2nc(N)n[n-]2)c1 ZINC000055164364 175278049 /nfs/dbraw/zinc/27/80/49/175278049.db2.gz VNEBIXOCFYZKAP-UHFFFAOYSA-N -1 3 233.231 0.648 10 0 BCAEHM COc1cccc(NC(=O)c2n[n-]c(N)n2)c1 ZINC000055164364 175278051 /nfs/dbraw/zinc/27/80/51/175278051.db2.gz VNEBIXOCFYZKAP-UHFFFAOYSA-N -1 3 233.231 0.648 10 0 BCAEHM COc1cccc([C@@H](O)[C@H](N)C(=O)[O-])c1 ZINC000076643297 175289566 /nfs/dbraw/zinc/28/95/66/175289566.db2.gz GLSGXLRXNWOKEQ-DTWKUNHWSA-N -1 3 211.217 0.141 10 0 BCAEHM C[C@@H](N)C(=O)N(C)c1ccccc1C(=O)[O-] ZINC000040470358 175794466 /nfs/dbraw/zinc/79/44/66/175794466.db2.gz KFHBOFZHOQZAAZ-SSDOTTSWSA-N -1 3 222.244 0.695 10 0 BCAEHM C[C@H]1CCCC[C@@H]1NC(=O)CNCCC(=O)[O-] ZINC000035386382 177081566 /nfs/dbraw/zinc/08/15/66/177081566.db2.gz FBVSRSOZFAALFW-UWVGGRQHSA-N -1 3 242.319 0.746 10 0 BCAEHM C[C@@H](CC(=O)[O-])N1C[C@@H](C)O[C@@H](C)C1 ZINC000035751362 177273768 /nfs/dbraw/zinc/27/37/68/177273768.db2.gz OHZMJWFMBWDHEY-XHNCKOQMSA-N -1 3 201.266 0.959 10 0 BCAEHM C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccccc1[O-] ZINC000281773151 177394382 /nfs/dbraw/zinc/39/43/82/177394382.db2.gz JAVSAEWWLRJGNX-PSASIEDQSA-N -1 3 248.282 0.789 10 0 BCAEHM CN[C@@H](C)C(=O)NC[C@H](CC(=O)[O-])CC(C)C ZINC000088273063 487714859 /nfs/dbraw/zinc/71/48/59/487714859.db2.gz FNUQJVSKFODQRI-UWVGGRQHSA-N -1 3 244.335 0.848 10 0 BCAEHM CN[C@H](C)C(=O)NC[C@H](CC(=O)[O-])CC(C)C ZINC000088273062 487715261 /nfs/dbraw/zinc/71/52/61/487715261.db2.gz FNUQJVSKFODQRI-ZJUUUORDSA-N -1 3 244.335 0.848 10 0 BCAEHM CCOC(=O)Cc1c(C)nc(NC)[n-]c1=O ZINC000260184868 323947960 /nfs/dbraw/zinc/94/79/60/323947960.db2.gz UFLJMHXVJZZEII-UHFFFAOYSA-N -1 3 225.248 0.638 10 0 BCAEHM CCOC(=O)[C@@H](C)[C@@]1(C(C)C)NC(=O)[N-]C1=O ZINC000584645626 488022887 /nfs/dbraw/zinc/02/28/87/488022887.db2.gz MVNWTLIMUNKQMU-RDDDGLTNSA-N -1 3 242.275 0.420 10 0 BCAEHM CCOC(=O)[C@H](C)[C@@]1(C(C)C)NC(=O)[N-]C1=O ZINC000584645628 488022944 /nfs/dbraw/zinc/02/29/44/488022944.db2.gz MVNWTLIMUNKQMU-WRWORJQWSA-N -1 3 242.275 0.420 10 0 BCAEHM CCCC[C@@H](NC(=O)C1(N)CCC1)C(=O)[O-] ZINC000088050722 490286227 /nfs/dbraw/zinc/28/62/27/490286227.db2.gz AIUIVJKPZMWPRO-MRVPVSSYSA-N -1 3 228.292 0.627 10 0 BCAEHM CCC[C@@H](NC(=O)C(N)C(F)(F)F)C(=O)[O-] ZINC000650781524 490539232 /nfs/dbraw/zinc/53/92/32/490539232.db2.gz CHMSHRIYUFCKOB-RFZPGFLSSA-N -1 3 242.197 0.246 10 0 BCAEHM CCc1cc(=O)n2nc(N3CCCCC3)[n-]c2n1 ZINC000229011274 523740781 /nfs/dbraw/zinc/74/07/81/523740781.db2.gz OCEHCWHKRULTCT-UHFFFAOYSA-N -1 3 247.302 0.970 10 0 BCAEHM CSCC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004556856 571687058 /nfs/dbraw/zinc/68/70/58/571687058.db2.gz DZMGFGQBRYWJOR-SFYZADRCSA-N -1 3 246.332 0.142 10 0 endogenous,in-man BCAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC ZINC000034173950 571749547 /nfs/dbraw/zinc/74/95/47/571749547.db2.gz BCVIOZZGJNOEQS-RGOKHQFPSA-N -1 3 244.335 0.975 10 0 endogenous,in-man BCAEHM CC[C@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](C)CC ZINC000050027833 571769193 /nfs/dbraw/zinc/76/91/93/571769193.db2.gz BCVIOZZGJNOEQS-AXTSPUMRSA-N -1 3 244.335 0.975 10 0 endogenous,in-vitro BCAEHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)[O-] ZINC000040472550 574414795 /nfs/dbraw/zinc/41/47/95/574414795.db2.gz BCVIOZZGJNOEQS-QCLAVDOMSA-N -1 3 244.335 0.975 10 0 endogenous,in-vitro BCAEHM CC[C@@H](C)[C@H](NC(=O)[C@H](N)[C@@H](C)CC)C(=O)[O-] ZINC000040490822 574414823 /nfs/dbraw/zinc/41/48/23/574414823.db2.gz BCVIOZZGJNOEQS-JLIMGVALSA-N -1 3 244.335 0.975 10 0 endogenous,in-vitro BCAEHM CCN1CC[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC000146312354 582700211 /nfs/dbraw/zinc/70/02/11/582700211.db2.gz QILWJSVKVHARBW-ZCFIWIBFSA-N -1 3 210.199 0.759 10 0 BCAEHM CCCOc1cnn(C[C@@H](N)C(=O)[O-])c1 ZINC000389440169 582881012 /nfs/dbraw/zinc/88/10/12/582881012.db2.gz HIAVEXOIZFSEQP-MRVPVSSYSA-N -1 3 213.237 0.084 10 0 BCAEHM C[C@H]([C@@H](N)C(=O)[O-])n1ccnc1C1CC1 ZINC000704169041 582938704 /nfs/dbraw/zinc/93/87/04/582938704.db2.gz RNPSDKWCDBZCAT-HTRCEHHLSA-N -1 3 209.249 0.733 10 0 BCAEHM COC(=O)c1nn[n-]c1-c1ccncn1 ZINC000261011721 585024529 /nfs/dbraw/zinc/02/45/29/585024529.db2.gz XVPWHZQVEMUXSD-UHFFFAOYSA-N -1 3 205.177 0.048 10 0 BCAEHM COC(=O)c1[n-]nnc1-c1ccncn1 ZINC000261011721 585024530 /nfs/dbraw/zinc/02/45/30/585024530.db2.gz XVPWHZQVEMUXSD-UHFFFAOYSA-N -1 3 205.177 0.048 10 0 BCAEHM COC(=O)c1n[n-]nc1-c1ccncn1 ZINC000261011721 585024531 /nfs/dbraw/zinc/02/45/31/585024531.db2.gz XVPWHZQVEMUXSD-UHFFFAOYSA-N -1 3 205.177 0.048 10 0 BCAEHM O=C([O-])[C@@H]1CCCN[C@@H]1c1cncnc1 ZINC000757216627 586441137 /nfs/dbraw/zinc/44/11/37/586441137.db2.gz QJKYOQWFPIKLQS-RKDXNWHRSA-N -1 3 207.233 0.602 10 0 BCAEHM O=C([O-])[C@@H]1CC[C@@H](c2cncnc2)NC1 ZINC000757217710 586441665 /nfs/dbraw/zinc/44/16/65/586441665.db2.gz SCROHSFPVSYUTP-APPZFPTMSA-N -1 3 207.233 0.602 10 0 BCAEHM C[C@H]1CC[C@@H](C(=O)[N-]C2=NCCS2)O1 ZINC000124431377 589990585 /nfs/dbraw/zinc/99/05/85/589990585.db2.gz APGLJKIDLGJXBV-BQBZGAKWSA-N -1 3 214.290 0.773 10 0 BCAEHM Cn1nncc1[C@@H]1CCC[C@@H](C(=O)[O-])N1 ZINC000128811471 591164292 /nfs/dbraw/zinc/16/42/92/591164292.db2.gz KWTFNBWDHDTIDU-BQBZGAKWSA-N -1 3 210.237 0.083 10 0 BCAEHM C[C@H]1CN(c2cc(=O)[n-]cn2)C[C@H](C)O1 ZINC000165374830 636034994 /nfs/dbraw/zinc/03/49/94/636034994.db2.gz YVUYLEIRRSRHGA-YUMQZZPRSA-N -1 3 209.249 0.384 10 0 BCAEHM CCN1CCC[C@H](NC(=O)N[C@H](C)C(=O)[O-])C1 ZINC000042476726 637271829 /nfs/dbraw/zinc/27/18/29/637271829.db2.gz YDLBOIOTSYKZNJ-BDAKNGLRSA-N -1 3 243.307 0.243 10 0 BCAEHM C[C@H](Nc1cc(=O)[n-]cn1)[C@@H]1CCCO1 ZINC000165192497 640546189 /nfs/dbraw/zinc/54/61/89/640546189.db2.gz STKFGZOSVJMTRG-YUMQZZPRSA-N -1 3 209.249 0.749 10 0 BCAEHM CN(C[C@H](N)C(=O)[O-])C(=O)OC(C)(C)C ZINC000238335807 642804160 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/nfs/dbraw/zinc/99/93/20/383999320.db2.gz RJOHKUGWVBTTHD-LLVKDONJSA-N -1 3 218.212 0.373 10 0 BCAEHM CCOc1n[nH]c2nc(SC)[n-]c(=O)c12 ZINC000089222871 383950346 /nfs/dbraw/zinc/95/03/46/383950346.db2.gz DALLHSOYZCIZIA-UHFFFAOYSA-N -1 3 226.261 0.767 10 0 BCAEHM OCc1n[n-]c(=S)n1C[C@@H]1CCCO1 ZINC000155585256 383956591 /nfs/dbraw/zinc/95/65/91/383956591.db2.gz ZCRNTOXTMAJXNU-LURJTMIESA-N -1 3 215.278 0.238 10 0 BCAEHM C[C@]([NH3+])(C(=O)[O-])c1ccc(-c2nnn[n-]2)cc1 ZINC000004676185 384074381 /nfs/dbraw/zinc/07/43/81/384074381.db2.gz OZBFBAYESADVDX-SNVBAGLBSA-N -1 3 233.231 0.125 10 0 in-vitro BCAEHM C[C@]([NH3+])(C(=O)[O-])c1ccc(-c2nn[n-]n2)cc1 ZINC000004676185 384074391 /nfs/dbraw/zinc/07/43/91/384074391.db2.gz OZBFBAYESADVDX-SNVBAGLBSA-N -1 3 233.231 0.125 10 0 in-vitro BCAEHM NNc1nc(-c2ccc(F)cc2)cc(=O)[n-]1 ZINC000072417247 384133557 /nfs/dbraw/zinc/13/35/57/384133557.db2.gz IVPVSHKPXNVQRI-UHFFFAOYSA-N -1 3 220.207 0.862 10 0 BCAEHM OCCN1C[C@@H](c2nnn[n-]2)Cc2ccccc21 ZINC000616672504 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10 0 BCAEHM C[C@@H](CC(=O)[O-])C[C@@H](N)c1ccnn1C ZINC000725256826 538060363 /nfs/dbraw/zinc/06/03/63/538060363.db2.gz AZDNSHMHYZAETH-HTQZYQBOSA-N -1 3 211.265 0.921 10 0 BCAEHM CC[C@@H](C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000040490716 571764087 /nfs/dbraw/zinc/76/40/87/571764087.db2.gz BCXBIONYYJCSDF-HRDYMLBCSA-N -1 3 230.308 0.585 10 0 endogenous,in-vitro BCAEHM CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000040486985 574414797 /nfs/dbraw/zinc/41/47/97/574414797.db2.gz BBIXOODYWPFNDT-VGMNWLOBSA-N -1 3 228.292 0.435 10 0 endogenous,in-vitro BCAEHM CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](C)CC ZINC000069485886 574415499 /nfs/dbraw/zinc/41/54/99/574415499.db2.gz BCVIOZZGJNOEQS-ZYUZMQFOSA-N -1 3 244.335 0.975 10 0 endogenous,in-vitro BCAEHM C[C@@H]1C[C@@H](C(=O)[O-])C[C@@H](c2cncnc2)N1 ZINC000757218602 582561915 /nfs/dbraw/zinc/56/19/15/582561915.db2.gz VFKOKWAMQUHYKR-MRTMQBJTSA-N -1 3 221.260 0.990 10 0 BCAEHM CCOC(=O)c1nn[n-]c1-c1cnc(C)cn1 ZINC000260986230 582889395 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