smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)[N-]c1ccc(C#N)c(F)c1F ZINC001252718809 968927247 /nfs/dbraw/zinc/92/72/47/968927247.db2.gz KBLLSMLUHQUAQN-UHFFFAOYSA-N -1 3 232.211 1.208 20 30 BDEDHM C[C@H](CS)Oc1nc(=O)[n-]c2c1SCC2 ZINC001230792557 977339345 /nfs/dbraw/zinc/33/93/45/977339345.db2.gz QOJPTBPBGADDGU-RXMQYKEDSA-N -1 3 244.341 1.528 20 30 BDEDHM N#CCCCN[C@@H](C(=O)[O-])c1cccnc1 ZINC001601065468 978766952 /nfs/dbraw/zinc/76/69/52/978766952.db2.gz LLJXSFVNZBLYHB-SNVBAGLBSA-N -1 3 219.244 1.101 20 30 BDEDHM N#CCC1(CNCc2ccc(C(=O)[O-])[nH]2)CC1 ZINC001601061719 978764282 /nfs/dbraw/zinc/76/42/82/978764282.db2.gz FQUZHEXZFKLGDX-UHFFFAOYSA-N -1 3 233.271 1.496 20 30 BDEDHM N#CCC[C@H](C#N)CN[C@@H]1CC=C(C(=O)[O-])C1 ZINC001608180883 980179059 /nfs/dbraw/zinc/17/90/59/980179059.db2.gz ADHQZOLGTHQXJU-MWLCHTKSSA-N -1 3 233.271 1.193 20 30 BDEDHM C=C1CCN(c2cc(=O)[n-]c(C)n2)CC1 ZINC001354109476 983158604 /nfs/dbraw/zinc/15/86/04/983158604.db2.gz QCMAZMQQJJJNNW-UHFFFAOYSA-N -1 3 205.261 1.647 20 30 BDEDHM C=C(C)CNc1cccc(-c2nnn[n-]2)c1 ZINC000095129552 944606914 /nfs/dbraw/zinc/60/69/14/944606914.db2.gz HMDXJAALUQFIFP-UHFFFAOYSA-N -1 3 215.260 1.855 20 30 BDEDHM C=C(C)CNc1cccc(-c2nn[n-]n2)c1 ZINC000095129552 944606918 /nfs/dbraw/zinc/60/69/18/944606918.db2.gz HMDXJAALUQFIFP-UHFFFAOYSA-N -1 3 215.260 1.855 20 30 BDEDHM N#Cc1ccc(C[N-]C(=O)C(F)F)cc1F ZINC000404092048 971121631 /nfs/dbraw/zinc/12/16/31/971121631.db2.gz URICYBGWTORFHD-UHFFFAOYSA-N -1 3 228.173 1.579 20 30 BDEDHM O=C([O-])[C@H]1CCCN(CC#Cc2ccccc2)C1 ZINC000051814675 948926196 /nfs/dbraw/zinc/92/61/96/948926196.db2.gz JNPJZQJKPQRBMN-AWEZNQCLSA-N -1 3 243.306 1.835 20 30 BDEDHM COc1cc(/C=N/[O-])ccc1OC1CC(O)C1 ZINC001218260819 971663945 /nfs/dbraw/zinc/66/39/45/971663945.db2.gz ZCDZFTPJPNVHEP-NTUHNPAUSA-N -1 3 237.255 1.405 20 30 BDEDHM N#Cc1cncc(NCc2ncccc2[O-])n1 ZINC001158771028 963922221 /nfs/dbraw/zinc/92/22/21/963922221.db2.gz QVMPQKSWXSPGOC-UHFFFAOYSA-N -1 3 227.227 1.061 20 30 BDEDHM Cc1nc(C#N)cc(NCc2ncccc2[O-])n1 ZINC001158775510 963923385 /nfs/dbraw/zinc/92/33/85/963923385.db2.gz CCNZUAKMFOZVHO-UHFFFAOYSA-N -1 3 241.254 1.369 20 30 BDEDHM C=C(C)C(=O)Nc1cc(C(=O)OCC)n[n-]1 ZINC001142507983 964341554 /nfs/dbraw/zinc/34/15/54/964341554.db2.gz AMFCLXNMMNGZBC-UHFFFAOYSA-N -1 3 223.232 1.101 20 30 BDEDHM C=C(C)C(=O)Nc1cc(C(=O)OCC)[n-]n1 ZINC001142507983 964341567 /nfs/dbraw/zinc/34/15/67/964341567.db2.gz AMFCLXNMMNGZBC-UHFFFAOYSA-N -1 3 223.232 1.101 20 30 BDEDHM Cc1ncc(Nc2ccc(C#N)c(C)n2)c(=O)[n-]1 ZINC001162302152 964916693 /nfs/dbraw/zinc/91/66/93/964916693.db2.gz XNRVSMOZVJDLSP-JTQLQIEISA-N -1 3 241.254 1.072 20 30 BDEDHM N#CCCN1CC(Oc2cc([O-])cc(C#N)c2)C1 ZINC001234143205 965690906 /nfs/dbraw/zinc/69/09/06/965690906.db2.gz AYYPUBLFCIKXEY-UHFFFAOYSA-N -1 3 243.266 1.241 20 30 BDEDHM CCC(F)(F)C(=O)[N-][C@](C)(C#N)CC ZINC000692387155 966869414 /nfs/dbraw/zinc/86/94/14/966869414.db2.gz HIYVTAJDWHIJPS-QMMMGPOBSA-N -1 3 204.220 1.840 20 30 BDEDHM N#Cc1c(N)nn(-c2ccc(Cl)cc2[O-])c1N ZINC001214405469 966984621 /nfs/dbraw/zinc/98/46/21/966984621.db2.gz XIRKWCGBRYKMHA-UHFFFAOYSA-N -1 3 249.661 1.267 20 30 BDEDHM C=CCCC(=O)NCc1nc(C)cc(=O)[n-]1 ZINC000825119469 968636267 /nfs/dbraw/zinc/63/62/67/968636267.db2.gz FJROXNQIMIXBOS-UHFFFAOYSA-N -1 3 221.260 1.073 20 30 BDEDHM C=C[C@](C)(O)CNCC(=O)c1ccc([O-])cc1 ZINC001252584686 968837728 /nfs/dbraw/zinc/83/77/28/968837728.db2.gz DCTCKACXBNIDAS-ZDUSSCGKSA-N -1 3 235.283 1.102 20 30 BDEDHM Cn1ccc(-c2cccc(/C=N/[O-])c2)cc1=O ZINC001240991795 968849358 /nfs/dbraw/zinc/84/93/58/968849358.db2.gz XGEQCNQVGWEWRF-NTEUORMPSA-N -1 3 228.251 1.860 20 30 BDEDHM C#CCCCCNC(=O)c1c([O-])cccc1OC ZINC000404929174 968934820 /nfs/dbraw/zinc/93/48/20/968934820.db2.gz KOPWVEBWYKFNMK-UHFFFAOYSA-N -1 3 247.294 1.934 20 30 BDEDHM Cn1cnc(Nc2ccc(F)cc2[O-])c1C#N ZINC001210015817 969758285 /nfs/dbraw/zinc/75/82/85/969758285.db2.gz SBHVUSCXALYRFR-UHFFFAOYSA-N -1 3 232.218 1.880 20 30 BDEDHM Cc1noc([N-]c2cncc(C#N)c2)c1C#N ZINC001210083104 969790144 /nfs/dbraw/zinc/79/01/44/969790144.db2.gz KLUBDVXJRAUEQF-UHFFFAOYSA-N -1 3 225.211 1.865 20 30 BDEDHM Cc1cnc(C#N)c(NCc2ncccc2[O-])n1 ZINC001169734052 969837317 /nfs/dbraw/zinc/83/73/17/969837317.db2.gz UVJQGAMKERVCRU-UHFFFAOYSA-N -1 3 241.254 1.369 20 30 BDEDHM N#Cc1cc(-n2c(N)c(F)ccc2=N)ccc1[O-] ZINC001210527088 969929414 /nfs/dbraw/zinc/92/94/14/969929414.db2.gz IHYUQJWVSCYJSM-UHFFFAOYSA-N -1 3 244.229 1.255 20 30 BDEDHM N#Cc1ncn(-c2ccc(Cl)cc2[O-])c1N ZINC001214401697 970497319 /nfs/dbraw/zinc/49/73/19/970497319.db2.gz CUZVNIRSEHKVLS-UHFFFAOYSA-N -1 3 234.646 1.685 20 30 BDEDHM C=CCO[N-]C(=O)Cc1cccnc1C ZINC001328168750 972890440 /nfs/dbraw/zinc/89/04/40/972890440.db2.gz ZGJWGGIIOVTFNF-UHFFFAOYSA-N -1 3 206.245 1.166 20 30 BDEDHM CC1=C(O/C(=N\[O-])c2ccccn2)C(=O)[C@@H](C)O1 ZINC001223978144 973365788 /nfs/dbraw/zinc/36/57/88/973365788.db2.gz QDOKJOLSEFNLCW-HNNPWGDVSA-N -1 3 248.238 1.453 20 30 BDEDHM C[C@H]1CN([O-])C(=O)[C@H]1Nc1ccc2c(c1)CCC2 ZINC001171365602 973961324 /nfs/dbraw/zinc/96/13/24/973961324.db2.gz GBDDOGWEFOUWBK-ZANVPECISA-N -1 3 246.310 1.823 20 30 BDEDHM C[C@H]1CN([O-])C(=O)[C@H]1Nc1cccc2c1CC=C2 ZINC001171365923 973967743 /nfs/dbraw/zinc/96/77/43/973967743.db2.gz LSOCKQGABHJEMS-ZANVPECISA-N -1 3 244.294 1.904 20 30 BDEDHM Cc1cc(=O)c(C#N)c(O[C@@H]2CCO[C@H](C)C2)[n-]1 ZINC001225469245 974513734 /nfs/dbraw/zinc/51/37/34/974513734.db2.gz INLDFIGQYPPNNV-NXEZZACHSA-N -1 3 248.282 1.914 20 30 BDEDHM N#CC1CC(Oc2nccc([O-])c2[N+](=O)[O-])C1 ZINC001225666487 974635144 /nfs/dbraw/zinc/63/51/44/974635144.db2.gz JOQKBEITPCUSTN-UHFFFAOYSA-N -1 3 235.199 1.376 20 30 BDEDHM C#C[C@@H](CC(C)C)Oc1nc[n-]c(=O)c1C ZINC001226077750 974780908 /nfs/dbraw/zinc/78/09/08/974780908.db2.gz VUNCZHDYWTYNSH-JTQLQIEISA-N -1 3 220.272 1.917 20 30 BDEDHM C=CC(C=C)Oc1[n-]c(=O)ncc1C(C)=O ZINC001226238829 974835407 /nfs/dbraw/zinc/83/54/07/974835407.db2.gz ZNFUVWGDFWPEGI-UHFFFAOYSA-N -1 3 220.228 1.504 20 30 BDEDHM C=C(Br)CNC1CC(CC(=O)[O-])C1 ZINC001331942949 974880274 /nfs/dbraw/zinc/88/02/74/974880274.db2.gz HRNJRARJTWPBFE-UHFFFAOYSA-N -1 3 248.120 1.738 20 30 BDEDHM C#CC[C@H](CC)Oc1cc(=O)[n-]c(CC)n1 ZINC001226476392 974924369 /nfs/dbraw/zinc/92/43/69/974924369.db2.gz RKOJMRMYFAAYFZ-VIFPVBQESA-N -1 3 220.272 1.925 20 30 BDEDHM C=CC(C=C)Oc1[n-]c(=O)ncc1OC ZINC001226829394 975107403 /nfs/dbraw/zinc/10/74/03/975107403.db2.gz ZMWWDEUIYXZSFB-UHFFFAOYSA-N -1 3 208.217 1.310 20 30 BDEDHM C#C[C@@H]1CCC[C@H]1Oc1ccnc(=S)[n-]1 ZINC001226940167 975166692 /nfs/dbraw/zinc/16/66/92/975166692.db2.gz OVXWUWLIZNHFLY-RKDXNWHRSA-N -1 3 220.297 1.946 20 30 BDEDHM N#C[C@H](Oc1cnc[n-]c1=O)c1ccccc1F ZINC001227052429 975242544 /nfs/dbraw/zinc/24/25/44/975242544.db2.gz ZNNUMLDHGCCMAM-JTQLQIEISA-N -1 3 245.213 1.965 20 30 BDEDHM COC[C@H](C)Oc1cc(C#N)ccc1[O-] ZINC001227346871 975368056 /nfs/dbraw/zinc/36/80/56/975368056.db2.gz XTCQGXFSJLDVNC-QMMMGPOBSA-N -1 3 207.229 1.678 20 30 BDEDHM N#Cc1ccc([O-])c(O[C@@H]2CCOC[C@@H]2F)c1 ZINC001227352318 975372511 /nfs/dbraw/zinc/37/25/11/975372511.db2.gz GZAQLIVJAXYSEX-GXSJLCMTSA-N -1 3 237.230 1.770 20 30 BDEDHM C#C[C@H](Oc1nc(C(=O)OC)ccc1[O-])C(C)C ZINC001227826829 975715296 /nfs/dbraw/zinc/71/52/96/975715296.db2.gz VAFLIBQURHRLBE-NSHDSACASA-N -1 3 249.266 1.610 20 30 BDEDHM C#C[C@@H](C)Oc1ccc(-c2nnn[n-]2)cc1OC ZINC001229340041 976843034 /nfs/dbraw/zinc/84/30/34/976843034.db2.gz UKZHTJSHNFSEKZ-MRVPVSSYSA-N -1 3 244.254 1.276 20 30 BDEDHM C#C[C@@H](C)Oc1ccc(-c2nn[n-]n2)cc1OC ZINC001229340041 976843039 /nfs/dbraw/zinc/84/30/39/976843039.db2.gz UKZHTJSHNFSEKZ-MRVPVSSYSA-N -1 3 244.254 1.276 20 30 BDEDHM C[C@@H](CS)Oc1ccccc1-c1nnn[n-]1 ZINC001229949721 977031562 /nfs/dbraw/zinc/03/15/62/977031562.db2.gz DUKIGSJCROOJNB-ZETCQYMHSA-N -1 3 236.300 1.564 20 30 BDEDHM C[C@@H](CS)Oc1ccccc1-c1nn[n-]n1 ZINC001229949721 977031570 /nfs/dbraw/zinc/03/15/70/977031570.db2.gz DUKIGSJCROOJNB-ZETCQYMHSA-N -1 3 236.300 1.564 20 30 BDEDHM COc1ncnc([N-]c2c(C)noc2C)c1C#N ZINC001176177757 977975230 /nfs/dbraw/zinc/97/52/30/977975230.db2.gz NUQHSUQLRGNVCW-UHFFFAOYSA-N -1 3 245.242 1.705 20 30 BDEDHM C[C@H](C#N)N(C)Cc1cccc([O-])c1F ZINC001233054697 978448115 /nfs/dbraw/zinc/44/81/15/978448115.db2.gz UZHRSVQUCYPABB-MRVPVSSYSA-N -1 3 208.236 1.875 20 30 BDEDHM N#C[C@H]1CCN(Cc2cccc([O-])c2F)C1 ZINC001233057346 978454794 /nfs/dbraw/zinc/45/47/94/978454794.db2.gz KJDLJGVJQFUFKF-SECBINFHSA-N -1 3 220.247 1.877 20 30 BDEDHM CN(CCF)Cc1ccc(C#N)cc1[O-] ZINC001233388271 978599743 /nfs/dbraw/zinc/59/97/43/978599743.db2.gz SCOGRDPLICWMFY-UHFFFAOYSA-N -1 3 208.236 1.665 20 30 BDEDHM C#C[C@H](C)Oc1ccc2occ([O-])c2c1 ZINC001233677661 978672735 /nfs/dbraw/zinc/67/27/35/978672735.db2.gz MMVKAYHAXVGVNY-QMMMGPOBSA-N -1 3 202.209 1.662 20 30 BDEDHM COc1cc(/C=N/[O-])ccc1O[C@@H](C)C(C)=O ZINC001233803054 978700620 /nfs/dbraw/zinc/70/06/20/978700620.db2.gz KVNAMNPHNVOTAC-PBJWJZLWSA-N -1 3 237.255 1.860 20 30 BDEDHM CC1=C(Oc2cc([O-])cc(C#N)c2)C(=O)O[C@@H]1C ZINC001234144850 978784271 /nfs/dbraw/zinc/78/42/71/978784271.db2.gz WJILDUYWYCUERD-MRVPVSSYSA-N -1 3 245.234 1.862 20 30 BDEDHM CC[C@@H](Oc1cc([O-])cc(C#N)c1)C(=O)OC ZINC001234144558 978784396 /nfs/dbraw/zinc/78/43/96/978784396.db2.gz QHPHSZHICSWFEO-LLVKDONJSA-N -1 3 235.239 1.594 20 30 BDEDHM C=C(C)CNC(=O)c1csc(-c2nnn[n-]2)c1 ZINC001602762732 979219084 /nfs/dbraw/zinc/21/90/84/979219084.db2.gz GJMCXUZBTKQWTP-UHFFFAOYSA-N -1 3 249.299 1.234 20 30 BDEDHM C=CCCCCn1cnc(C#N)c1-c1nnn[n-]1 ZINC001602838492 979292366 /nfs/dbraw/zinc/29/23/66/979292366.db2.gz ZOLNHYNTKDOOID-UHFFFAOYSA-N -1 3 243.274 1.291 20 30 BDEDHM C=CCN(C)Cc1csc(-c2nnn[n-]2)c1 ZINC001602847389 979305524 /nfs/dbraw/zinc/30/55/24/979305524.db2.gz SCPINTVIQNSWAR-UHFFFAOYSA-N -1 3 235.316 1.546 20 30 BDEDHM C[C@](CC(=O)[O-])(NCCCC#N)c1ccccn1 ZINC001604087889 979569348 /nfs/dbraw/zinc/56/93/48/979569348.db2.gz KFPOBTYJZVRDKJ-CYBMUJFWSA-N -1 3 247.298 1.665 20 30 BDEDHM CN(CCCC(=O)[O-])Cc1ccc(C#N)o1 ZINC001604167599 979593059 /nfs/dbraw/zinc/59/30/59/979593059.db2.gz OKZNOSIZYZPRQI-UHFFFAOYSA-N -1 3 222.244 1.448 20 30 BDEDHM CCNN=C1CCc2ccc(-c3nnn[n-]3)cc21 ZINC001604357215 979624915 /nfs/dbraw/zinc/62/49/15/979624915.db2.gz WBUOUESLMHKGBT-UHFFFAOYSA-N -1 3 242.286 1.127 20 30 BDEDHM CCNN=C1CCc2ccc(-c3nn[n-]n3)cc21 ZINC001604357215 979624926 /nfs/dbraw/zinc/62/49/26/979624926.db2.gz WBUOUESLMHKGBT-UHFFFAOYSA-N -1 3 242.286 1.127 20 30 BDEDHM Cc1cc(NCCCC#N)ncc1-c1nnn[n-]1 ZINC001605731817 979914125 /nfs/dbraw/zinc/91/41/25/979914125.db2.gz ZGFWPTHLOZNDSP-UHFFFAOYSA-N -1 3 243.274 1.286 20 30 BDEDHM Cc1cc(NCCCC#N)ncc1-c1nn[n-]n1 ZINC001605731817 979914133 /nfs/dbraw/zinc/91/41/33/979914133.db2.gz ZGFWPTHLOZNDSP-UHFFFAOYSA-N -1 3 243.274 1.286 20 30 BDEDHM C[C@@H](NCc1cccc(F)c1C#N)C(=O)[O-] ZINC001607423646 980103345 /nfs/dbraw/zinc/10/33/45/980103345.db2.gz VZGMUTNZBWYTCG-SSDOTTSWSA-N -1 3 222.219 1.260 20 30 BDEDHM CCn1ccnc1C(C#N)=C([O-])C1=COCCC1 ZINC001344325670 980367462 /nfs/dbraw/zinc/36/74/62/980367462.db2.gz BLBBDZNDEHMJQW-LLVKDONJSA-N -1 3 245.282 1.774 20 30 BDEDHM N#Cc1cc([O-])ccc1NC(=O)NCC1CC1 ZINC001186614388 980413559 /nfs/dbraw/zinc/41/35/59/980413559.db2.gz MDXCPVMXQSOLSY-UHFFFAOYSA-N -1 3 231.255 1.795 20 30 BDEDHM N#Cc1cc(NC(=O)[C@H]2CCC=N2)ccc1[O-] ZINC001187363978 980503215 /nfs/dbraw/zinc/50/32/15/980503215.db2.gz DIKBJEYOUKSVRV-SNVBAGLBSA-N -1 3 229.239 1.436 20 30 BDEDHM Cc1ncc(C(=O)[N-]c2onc(C)c2C#N)s1 ZINC001188403629 980648690 /nfs/dbraw/zinc/64/86/90/980648690.db2.gz LDFHCGBBMOVWAF-UHFFFAOYSA-N -1 3 248.267 1.872 20 30 BDEDHM C=C1CC=C(F)C=C1NC(=O)c1cn[n-]n1 ZINC001189354968 980782946 /nfs/dbraw/zinc/78/29/46/980782946.db2.gz HVGWNFNJMYDATJ-UHFFFAOYSA-N -1 3 220.207 1.232 20 30 BDEDHM Cc1nc(C(=O)[N-]c2occ(C)c2C#N)n[nH]1 ZINC001189858531 980819373 /nfs/dbraw/zinc/81/93/73/980819373.db2.gz BSXJLLKBSRKFSN-UHFFFAOYSA-N -1 3 231.215 1.139 20 30 BDEDHM C#CC[C@H](C)OC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC001347109695 980975090 /nfs/dbraw/zinc/97/50/90/980975090.db2.gz XDVWZDUCKLCZGO-QMMMGPOBSA-N -1 3 248.282 1.297 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)Cc1ccc(C=O)cc1 ZINC001583412571 981815354 /nfs/dbraw/zinc/81/53/54/981815354.db2.gz LSBPLYOFSHRVFV-SNVBAGLBSA-N -1 3 233.267 1.664 20 30 BDEDHM C=C[C@H](CO)Nc1ccc(-c2nn[n-]n2)cc1C ZINC001588730964 982030864 /nfs/dbraw/zinc/03/08/64/982030864.db2.gz VEMNSDLSPVJOIC-SNVBAGLBSA-N -1 3 245.286 1.134 20 30 BDEDHM C#CC(C)(C)N(C)Cc1ccc(-c2nnn[n-]2)o1 ZINC001588325661 982133510 /nfs/dbraw/zinc/13/35/10/982133510.db2.gz SBXAWFOXIICXBT-UHFFFAOYSA-N -1 3 245.286 1.303 20 30 BDEDHM C#C[C@H](C)Nc1ccc(-c2nnn[n-]2)c(C)n1 ZINC001588326791 982133859 /nfs/dbraw/zinc/13/38/59/982133859.db2.gz VFTOIWINDFUJGN-ZETCQYMHSA-N -1 3 228.259 1.004 20 30 BDEDHM C#C[C@H](C)Nc1ccc(-c2nn[n-]n2)c(C)n1 ZINC001588326791 982133872 /nfs/dbraw/zinc/13/38/72/982133872.db2.gz VFTOIWINDFUJGN-ZETCQYMHSA-N -1 3 228.259 1.004 20 30 BDEDHM C(=NOCC1CC1)c1cccc(-c2nnn[n-]2)c1 ZINC001588384273 982152867 /nfs/dbraw/zinc/15/28/67/982152867.db2.gz BVECMIYYSMFMKI-UHFFFAOYSA-N -1 3 243.270 1.627 20 30 BDEDHM C(=NOCC1CC1)c1cccc(-c2nn[n-]n2)c1 ZINC001588384273 982152869 /nfs/dbraw/zinc/15/28/69/982152869.db2.gz BVECMIYYSMFMKI-UHFFFAOYSA-N -1 3 243.270 1.627 20 30 BDEDHM N#Cc1cc(-c2ccc(=S)[n-]n2)ccn1 ZINC001241188568 982332837 /nfs/dbraw/zinc/33/28/37/982332837.db2.gz PYPZLBBJKGRUSY-UHFFFAOYSA-N -1 3 214.253 1.699 20 30 BDEDHM C=CCNC(=O)c1cc(-c2nnn[n-]2)ccc1C ZINC001588659106 982377729 /nfs/dbraw/zinc/37/77/29/982377729.db2.gz ZZUZDIVDZORRBE-UHFFFAOYSA-N -1 3 243.270 1.091 20 30 BDEDHM C=CCNC(=O)c1cc(-c2nn[n-]n2)ccc1C ZINC001588659106 982377735 /nfs/dbraw/zinc/37/77/35/982377735.db2.gz ZZUZDIVDZORRBE-UHFFFAOYSA-N -1 3 243.270 1.091 20 30 BDEDHM C=CCNc1snc(C)c1-c1nnn[n-]1 ZINC001588665403 982384244 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/nfs/dbraw/zinc/77/99/50/987779950.db2.gz AIKXLCMVNYBHBQ-UHFFFAOYSA-N -1 3 245.348 1.857 20 30 BDEDHM CCCCCCCS(=O)(=O)c1n[n-]c(C)n1 ZINC001117104673 987779955 /nfs/dbraw/zinc/77/99/55/987779955.db2.gz AIKXLCMVNYBHBQ-UHFFFAOYSA-N -1 3 245.348 1.857 20 30 BDEDHM C=C[C@H](C)NC(=O)NCc1c([O-])cccc1F ZINC001121894798 990110251 /nfs/dbraw/zinc/11/02/51/990110251.db2.gz NBKZBPBLIWFVKD-QMMMGPOBSA-N -1 3 238.262 1.905 20 30 BDEDHM N#CC(=C([O-])c1cncnc1)c1ccccn1 ZINC001122502971 990402824 /nfs/dbraw/zinc/40/28/24/990402824.db2.gz YKDROLUZXOHFDT-JTQLQIEISA-N -1 3 224.223 1.362 20 30 BDEDHM C=CCO[N-]C(=O)/C=C/C(=O)c1ccc(C)cc1 ZINC001556633383 990839810 /nfs/dbraw/zinc/83/98/10/990839810.db2.gz COXMBZAXKSGCIU-CMDGGOBGSA-N -1 3 245.278 1.968 20 30 BDEDHM N#CCCNCc1cc(F)c(F)cc1[O-] ZINC001308725716 991113056 /nfs/dbraw/zinc/11/30/56/991113056.db2.gz RZPWOXZEXDOOLT-UHFFFAOYSA-N -1 3 212.199 1.674 20 30 BDEDHM CN(CC1(CC(=O)[O-])CC1)[C@H]1CCC[C@H]1C#N ZINC001598441728 991856533 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NKVKMACSXPIGGO-SKDRFNHKSA-N -1 3 220.272 1.220 20 30 BDEDHM Cc1ccc(C#N)cc1NC(=O)c1cnn[n-]1 ZINC000049524526 398324611 /nfs/dbraw/zinc/32/46/11/398324611.db2.gz MAIWWQBNCKSHGA-UHFFFAOYSA-N -1 3 227.227 1.237 20 30 BDEDHM Cc1ccc(C#N)cc1NC(=O)c1c[n-]nn1 ZINC000049524526 398324613 /nfs/dbraw/zinc/32/46/13/398324613.db2.gz MAIWWQBNCKSHGA-UHFFFAOYSA-N -1 3 227.227 1.237 20 30 BDEDHM Cc1ccc(C#N)cc1NC(=O)c1cn[n-]n1 ZINC000049524526 398324615 /nfs/dbraw/zinc/32/46/15/398324615.db2.gz MAIWWQBNCKSHGA-UHFFFAOYSA-N -1 3 227.227 1.237 20 30 BDEDHM CC[C@H](C#N)C(=O)Nc1ccccc1[O-] ZINC000233972036 342916478 /nfs/dbraw/zinc/91/64/78/342916478.db2.gz VSMSJOLQAZTQCM-MRVPVSSYSA-N -1 3 204.229 1.880 20 30 BDEDHM C=C(CC)CNC(=O)c1ccc(O)cc1[O-] ZINC000313487531 259335791 /nfs/dbraw/zinc/33/57/91/259335791.db2.gz FBIZJUULQQLANH-UHFFFAOYSA-N -1 3 221.256 1.794 20 30 BDEDHM CCc1cc(C(=O)NC2(C#N)CC2)ccc1[O-] ZINC000518463166 259344251 /nfs/dbraw/zinc/34/42/51/259344251.db2.gz XUJXJXWQIPMVRP-UHFFFAOYSA-N -1 3 230.267 1.741 20 30 BDEDHM Cc1ccc([O-])c(C(=O)N[C@@H](C)C#N)c1 ZINC000040350319 136292143 /nfs/dbraw/zinc/29/21/43/136292143.db2.gz XOQHZLNJBRULAP-QMMMGPOBSA-N -1 3 204.229 1.343 20 30 BDEDHM Cc1nc(C2CC2)oc1C(=O)[N-]c1ncn(C)n1 ZINC000329411081 136365590 /nfs/dbraw/zinc/36/55/90/136365590.db2.gz BPYOSBBBVKUEBL-UHFFFAOYSA-N -1 3 247.258 1.625 20 30 BDEDHM C[C@@H](CCC#N)N1CCC[C@H](c2n[n-]c(=N)o2)C1 ZINC000602894078 349811966 /nfs/dbraw/zinc/81/19/66/349811966.db2.gz YCDNXCCATHECJJ-UWVGGRQHSA-N -1 3 249.318 1.354 20 30 BDEDHM O=C(N[O-])[C@H]1CCc2ccc(F)cc2O1 ZINC000671996532 488234987 /nfs/dbraw/zinc/23/49/87/488234987.db2.gz RAYCRECASIFEOE-MRVPVSSYSA-N -1 3 211.192 1.025 20 30 BDEDHM O=C(Cc1csc(-c2ccco2)n1)N[O-] ZINC000671997310 488235004 /nfs/dbraw/zinc/23/50/04/488235004.db2.gz RYWUCIOCMWGHBQ-UHFFFAOYSA-N -1 3 224.241 1.451 20 30 BDEDHM CC(C)N1CC[C@H](/N=C/c2ccccc2[O-])C1=O ZINC000114630827 344692341 /nfs/dbraw/zinc/69/23/41/344692341.db2.gz ZXADAOYFYSPICF-DGGAMASNSA-N -1 3 246.310 1.820 20 30 BDEDHM CC[C@@H](C#N)NC(=O)c1cccc(O)c1[O-] ZINC000126122096 345106740 /nfs/dbraw/zinc/10/67/40/345106740.db2.gz LDMNKALBBGOUBP-ZETCQYMHSA-N -1 3 220.228 1.130 20 30 BDEDHM N#CCCCNC(=O)c1cccc(O)c1[O-] ZINC000126131386 345107427 /nfs/dbraw/zinc/10/74/27/345107427.db2.gz BAJNUXUGDRMMGQ-UHFFFAOYSA-N -1 3 220.228 1.131 20 30 BDEDHM C=CC[C@@H]1CCN(Cc2cc(C(=O)[O-])nn2C)C1 ZINC000635314185 345304766 /nfs/dbraw/zinc/30/47/66/345304766.db2.gz BWPPNWVJDQLYGA-SNVBAGLBSA-N -1 3 249.314 1.516 20 30 BDEDHM C=C(C)CS(=O)(=O)[N-][C@@H](C)C(F)F ZINC000641703035 362613223 /nfs/dbraw/zinc/61/32/23/362613223.db2.gz ZIGLCZSBAVALCA-LURJTMIESA-N -1 3 213.249 1.136 20 30 BDEDHM C=C[C@H](CO)NCc1cc(Cl)c(F)cc1[O-] ZINC000293791521 187363352 /nfs/dbraw/zinc/36/33/52/187363352.db2.gz COIXGBHUMVDVLP-MRVPVSSYSA-N -1 3 245.681 1.821 20 30 BDEDHM Cc1ccc(C(=O)NCC(C)(C)C#N)c([O-])c1 ZINC000167199012 346212167 /nfs/dbraw/zinc/21/21/67/346212167.db2.gz HYARHJMBTXFSNF-UHFFFAOYSA-N -1 3 232.283 1.980 20 30 BDEDHM 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YLEVAELXHOMVQM-JTQLQIEISA-N -1 3 242.282 1.346 20 30 BDEDHM C#C[C@H](NC(=O)c1cccc2[n-]nnc21)C(C)C ZINC000490998556 398030755 /nfs/dbraw/zinc/03/07/55/398030755.db2.gz YLEVAELXHOMVQM-JTQLQIEISA-N -1 3 242.282 1.346 20 30 BDEDHM C#C[C@H](NC(=O)c1cccc2n[n-]nc21)C(C)C ZINC000490998556 398030761 /nfs/dbraw/zinc/03/07/61/398030761.db2.gz YLEVAELXHOMVQM-JTQLQIEISA-N -1 3 242.282 1.346 20 30 BDEDHM CC[C@H](CC#N)NC(=O)c1cc(OC)ccc1[O-] ZINC000054177866 397972678 /nfs/dbraw/zinc/97/26/78/397972678.db2.gz ZIZILCNXUYODAV-SECBINFHSA-N -1 3 248.282 1.823 20 30 BDEDHM C#CCN(C(=O)c1ccc2n[n-]nc2c1)C1CC1 ZINC000274103911 166154768 /nfs/dbraw/zinc/15/47/68/166154768.db2.gz PMYGJUXXPGUAPE-UHFFFAOYSA-N -1 3 240.266 1.196 20 30 BDEDHM C#CCN(CC)C(=O)c1c([O-])cccc1O ZINC000220251699 166166544 /nfs/dbraw/zinc/16/65/44/166166544.db2.gz YMWRSTQZRWNRFM-UHFFFAOYSA-N -1 3 219.240 1.193 20 30 BDEDHM C=CCN1Cc2ccccc2C[C@H]1C(=O)[O-] ZINC000061448963 166361192 /nfs/dbraw/zinc/36/11/92/166361192.db2.gz 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O=C(N[O-])c1ccn(-c2c(F)cccc2F)n1 ZINC000671995103 487918886 /nfs/dbraw/zinc/91/88/86/487918886.db2.gz HRVRSHAZDQHXGH-UHFFFAOYSA-N -1 3 239.181 1.270 20 30 BDEDHM COc1ccccc1[C@]1(C)C[C@@H]1C(=O)N[O-] ZINC000671994959 487918973 /nfs/dbraw/zinc/91/89/73/487918973.db2.gz GLZRLSOBJRSUFW-SKDRFNHKSA-N -1 3 221.256 1.478 20 30 BDEDHM C[C@@]1(c2c(F)cccc2F)C[C@@H]1C(=O)N[O-] ZINC000671996339 487927099 /nfs/dbraw/zinc/92/70/99/487927099.db2.gz RBPJLBSMXBOJTO-KSBSHMNSSA-N -1 3 227.210 1.748 20 30 BDEDHM COc1ccc(C)cc1-n1cnc(C(=O)N[O-])c1 ZINC000671996646 487929144 /nfs/dbraw/zinc/92/91/44/487929144.db2.gz UJKBAQYNLKWRHZ-UHFFFAOYSA-N -1 3 247.254 1.308 20 30 BDEDHM COc1cccc([C@@H](C)N[C@@H](C)C(=O)N[O-])c1 ZINC000671996756 487930533 /nfs/dbraw/zinc/93/05/33/487930533.db2.gz VQLMZGKDDHEUDU-BDAKNGLRSA-N -1 3 238.287 1.240 20 30 BDEDHM CC[C@H](C(=O)N[O-])N(C)Cc1ccccc1 ZINC000671997043 487932507 /nfs/dbraw/zinc/93/25/07/487932507.db2.gz XWBOXWKQDZJTCG-LLVKDONJSA-N -1 3 222.288 1.402 20 30 BDEDHM C=CCC[C@@H](CO)NC(=O)c1cccc(C)c1[O-] ZINC000320265427 323104603 /nfs/dbraw/zinc/10/46/03/323104603.db2.gz KKQXYXGWSYTFFF-NSHDSACASA-N -1 3 249.310 1.758 20 30 BDEDHM CC(C)N(CCC#N)C(=O)c1csc(=O)[n-]1 ZINC000526886487 323305773 /nfs/dbraw/zinc/30/57/73/323305773.db2.gz BVFHIEWAKQPZKL-UHFFFAOYSA-N -1 3 239.300 1.613 20 30 BDEDHM CCc1cccc(N2C[C@@H](C(=O)N[O-])CC2=O)c1 ZINC000671997683 487958073 /nfs/dbraw/zinc/95/80/73/487958073.db2.gz IUHIOPJHYPYHBZ-JTQLQIEISA-N -1 3 248.282 1.107 20 30 BDEDHM CC[C@@](C)(C#N)C(=O)N=c1cc2ccccn2[n-]1 ZINC000571787797 323480433 /nfs/dbraw/zinc/48/04/33/323480433.db2.gz XMJDBWPKSTYZSD-ZDUSSCGKSA-N -1 3 242.282 1.635 20 30 BDEDHM C=CCO[N-]C(=O)[C@H]1C[C@]1(C)Br ZINC000529467853 324307625 /nfs/dbraw/zinc/30/76/25/324307625.db2.gz NDKUKNZBSXXLSO-SVRRBLITSA-N -1 3 234.093 1.394 20 30 BDEDHM C#CCNC(=O)Cc1ccc([O-])cc1Cl ZINC000136073480 325439944 /nfs/dbraw/zinc/43/99/44/325439944.db2.gz TZBPWTZXOUGBSG-UHFFFAOYSA-N -1 3 223.659 1.338 20 30 BDEDHM 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202266120 /nfs/dbraw/zinc/26/61/20/202266120.db2.gz JSZLZXAUGBZKKK-UHFFFAOYSA-N -1 3 223.247 1.718 20 30 BDEDHM C=CC[C@H](CC)NC(=O)c1cc(=O)[n-]cn1 ZINC000626850991 360406842 /nfs/dbraw/zinc/40/68/42/360406842.db2.gz KUDGLHZGMQOZMR-QMMMGPOBSA-N -1 3 221.260 1.267 20 30 BDEDHM C=C(C)CSc1nc2c(cnn2C)c(=O)[n-]1 ZINC000629217260 360954824 /nfs/dbraw/zinc/95/48/24/360954824.db2.gz AVZCBTXWPMGKDA-UHFFFAOYSA-N -1 3 236.300 1.737 20 30 BDEDHM N#C[C@H](NC(=O)c1ccc(O)cc1[O-])C1CC1 ZINC000161817228 201157381 /nfs/dbraw/zinc/15/73/81/201157381.db2.gz YVLXXHNFGDJPJF-JTQLQIEISA-N -1 3 232.239 1.130 20 30 BDEDHM Cc1cccc(C(=O)N[C@]2(C#N)CCOC2)c1[O-] ZINC000436925296 201340765 /nfs/dbraw/zinc/34/07/65/201340765.db2.gz JUUDWBAFTHBGEX-ZDUSSCGKSA-N -1 3 246.266 1.113 20 30 BDEDHM C=CCCC[C@@H](C)NC(=O)c1c[n-]nn1 ZINC000182653057 366926857 /nfs/dbraw/zinc/92/68/57/366926857.db2.gz SCUGRBVNTWHGIC-MRVPVSSYSA-N -1 3 208.265 1.279 20 30 BDEDHM C=CCCC[C@@H](C)NC(=O)c1cnn[n-]1 ZINC000182653057 366926864 /nfs/dbraw/zinc/92/68/64/366926864.db2.gz SCUGRBVNTWHGIC-MRVPVSSYSA-N -1 3 208.265 1.279 20 30 BDEDHM C=CCCC[C@@H](C)NC(=O)c1cn[n-]n1 ZINC000182653057 366926870 /nfs/dbraw/zinc/92/68/70/366926870.db2.gz SCUGRBVNTWHGIC-MRVPVSSYSA-N -1 3 208.265 1.279 20 30 BDEDHM C#CC[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000032406079 368257483 /nfs/dbraw/zinc/25/74/83/368257483.db2.gz DVOBEPQOZXCBDG-UHFFFAOYSA-N -1 3 227.260 1.046 20 30 BDEDHM C#CC[N-]C(=O)C(F)(F)c1ccccc1 ZINC000060760136 368552085 /nfs/dbraw/zinc/55/20/85/368552085.db2.gz ZEIHBLDKTZGGMO-UHFFFAOYSA-N -1 3 209.195 1.528 20 30 BDEDHM C=C(C)CN1CC[C@](C(=O)[O-])(C(F)(F)F)C1 ZINC000082557257 368693904 /nfs/dbraw/zinc/69/39/04/368693904.db2.gz SPEINYDMEOBHFH-VIFPVBQESA-N -1 3 237.221 1.902 20 30 BDEDHM C=CCC[C@H](CO)NC(=O)c1c(C)cccc1[O-] ZINC000627678746 371836456 /nfs/dbraw/zinc/83/64/56/371836456.db2.gz BFIHVVSLFGRSFO-LLVKDONJSA-N -1 3 249.310 1.758 20 30 BDEDHM Cn1cnnc1[N-]C(=O)c1sccc1C#N ZINC000163059463 371920459 /nfs/dbraw/zinc/92/04/59/371920459.db2.gz WYXGAUWLNHDKFI-UHFFFAOYSA-N -1 3 233.256 1.001 20 30 BDEDHM CC(C)(C)[N-]S(=O)(=O)c1ccc(C#N)s1 ZINC000228789265 372080085 /nfs/dbraw/zinc/08/00/85/372080085.db2.gz QDIVVQSEDHICKI-UHFFFAOYSA-N -1 3 244.341 1.697 20 30 BDEDHM C=CCCC(C)(C)CNC(=O)c1cc(=O)[n-]cn1 ZINC000633966617 373864808 /nfs/dbraw/zinc/86/48/08/373864808.db2.gz ADONDUYMVPCYJC-UHFFFAOYSA-N -1 3 249.314 1.904 20 30 BDEDHM Cc1csc([N-]C(=O)c2ncn(C)n2)c1C#N ZINC000362247195 384181854 /nfs/dbraw/zinc/18/18/54/384181854.db2.gz ZZHPCCNQZBZFMW-UHFFFAOYSA-N -1 3 247.283 1.309 20 30 BDEDHM Cc1ccc([O-])c(CN(C)[C@@H](C)CC#N)n1 ZINC000093090540 384210719 /nfs/dbraw/zinc/21/07/19/384210719.db2.gz HPPKTXCSQWADEF-JTQLQIEISA-N -1 3 219.288 1.830 20 30 BDEDHM COc1ccc(C(=O)N[C@H](C#N)C(C)C)c([O-])c1 ZINC000079843588 384518787 /nfs/dbraw/zinc/51/87/87/384518787.db2.gz MOEORZOKBBDCIJ-LLVKDONJSA-N -1 3 248.282 1.679 20 30 BDEDHM C#C[C@H](NC(=O)/C=C/c1cncc([O-])c1)C(C)C ZINC000490994819 384639302 /nfs/dbraw/zinc/63/93/02/384639302.db2.gz FZEYOBNUMVMDFL-GFUIURDCSA-N -1 3 244.294 1.574 20 30 BDEDHM C#C[C@@H](NC(=O)c1csc(=O)[n-]1)C(C)C ZINC000490996551 384651640 /nfs/dbraw/zinc/65/16/40/384651640.db2.gz OLZMZCWNDIJOTB-SSDOTTSWSA-N -1 3 224.285 1.236 20 30 BDEDHM Cc1ocnc1C([O-])=C(C#N)c1ccccn1 ZINC000105756425 384795058 /nfs/dbraw/zinc/79/50/58/384795058.db2.gz JTLLGSWOYDERQQ-VIFPVBQESA-N -1 3 227.223 1.868 20 30 BDEDHM CCc1cc(C(=O)N[C@@H](C#N)C2CC2)ccc1[O-] ZINC000362756620 384847422 /nfs/dbraw/zinc/84/74/22/384847422.db2.gz OBMQHEKHDGWZLZ-LBPRGKRZSA-N -1 3 244.294 1.987 20 30 BDEDHM C#C[C@@H](CC)[N-]S(=O)(=O)c1ccc(C)o1 ZINC000491465442 384932031 /nfs/dbraw/zinc/93/20/31/384932031.db2.gz WWRIQUPZNWGLAE-VIFPVBQESA-N -1 3 227.285 1.278 20 30 BDEDHM C#C[C@H]1COCCN1C(=O)c1ccc([O-])c(C)c1 ZINC000491706388 385580526 /nfs/dbraw/zinc/58/05/26/385580526.db2.gz LUIPTFUIBVZNAU-LBPRGKRZSA-N -1 3 245.278 1.175 20 30 BDEDHM Cc1ccc(C(=O)NC[C@@H](C)C#N)c([O-])c1 ZINC000054156918 386111182 /nfs/dbraw/zinc/11/11/82/386111182.db2.gz NJSGCNHBDSQRHI-VIFPVBQESA-N -1 3 218.256 1.590 20 30 BDEDHM C#C[C@@H](C)[N-]C(=O)C(F)(F)c1ncccc1C ZINC000280281348 386340752 /nfs/dbraw/zinc/34/07/52/386340752.db2.gz PHNUCCYJEFOECZ-SECBINFHSA-N -1 3 238.237 1.620 20 30 BDEDHM C=CCCCCCNC(=O)c1c[n-]nn1 ZINC000519546895 386482618 /nfs/dbraw/zinc/48/26/18/386482618.db2.gz HGSIWXBDLSLISB-UHFFFAOYSA-N -1 3 208.265 1.281 20 30 BDEDHM C=CCCCCCNC(=O)c1cnn[n-]1 ZINC000519546895 386482624 /nfs/dbraw/zinc/48/26/24/386482624.db2.gz HGSIWXBDLSLISB-UHFFFAOYSA-N -1 3 208.265 1.281 20 30 BDEDHM C=CCCCCCNC(=O)c1cn[n-]n1 ZINC000519546895 386482629 /nfs/dbraw/zinc/48/26/29/386482629.db2.gz HGSIWXBDLSLISB-UHFFFAOYSA-N -1 3 208.265 1.281 20 30 BDEDHM CC(C)(CC#N)CNC(=O)c1ccc(O)cc1[O-] ZINC000316060015 259688605 /nfs/dbraw/zinc/68/86/05/259688605.db2.gz XOLZXVJUEYWXKT-UHFFFAOYSA-N -1 3 248.282 1.767 20 30 BDEDHM N#Cc1ccc(S(=O)(=O)[N-]CC2CC2)s1 ZINC000230332630 386823869 /nfs/dbraw/zinc/82/38/69/386823869.db2.gz LNHRNFKRXBGULX-UHFFFAOYSA-N -1 3 242.325 1.308 20 30 BDEDHM Cn1c(SCC2(C#N)CCC2)n[n-]c1=O ZINC000334967559 387050284 /nfs/dbraw/zinc/05/02/84/387050284.db2.gz OGODWZFRJYHEAK-UHFFFAOYSA-N -1 3 224.289 1.307 20 30 BDEDHM C#CC(C)(C)NC(=O)c1cccc2nn[n-]c21 ZINC000490717923 388249631 /nfs/dbraw/zinc/24/96/31/388249631.db2.gz GAXYVGAGGDRCLN-UHFFFAOYSA-N -1 3 228.255 1.100 20 30 BDEDHM C#CC(C)(C)NC(=O)c1cccc2[n-]nnc21 ZINC000490717923 388249634 /nfs/dbraw/zinc/24/96/34/388249634.db2.gz GAXYVGAGGDRCLN-UHFFFAOYSA-N -1 3 228.255 1.100 20 30 BDEDHM C#CC(C)(C)NC(=O)c1cccc2n[n-]nc21 ZINC000490717923 388249636 /nfs/dbraw/zinc/24/96/36/388249636.db2.gz GAXYVGAGGDRCLN-UHFFFAOYSA-N -1 3 228.255 1.100 20 30 BDEDHM CC#CCN(C)C(=O)c1ccc([O-])c(OC)c1 ZINC000341042056 256630952 /nfs/dbraw/zinc/63/09/52/256630952.db2.gz HMBLPNRSWMKZIK-UHFFFAOYSA-N -1 3 233.267 1.496 20 30 BDEDHM C#C[C@@H](CC)NC(=O)/C=C/c1cncc([O-])c1 ZINC000491242331 388279215 /nfs/dbraw/zinc/27/92/15/388279215.db2.gz PJSASXHIFREIRH-QRGHLMKCSA-N -1 3 230.267 1.328 20 30 BDEDHM C#C[C@H](CC)NC(=O)/C=C/c1cncc([O-])c1 ZINC000491242330 388279219 /nfs/dbraw/zinc/27/92/19/388279219.db2.gz PJSASXHIFREIRH-MVIFTORASA-N -1 3 230.267 1.328 20 30 BDEDHM CN(CCC#N)C(=O)/C=C/c1cncc([O-])c1 ZINC000492384228 388343043 /nfs/dbraw/zinc/34/30/43/388343043.db2.gz NTAYMPFZOVQOHP-ONEGZZNKSA-N -1 3 231.255 1.172 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1cc(C)ccc1[O-] ZINC000233894744 388350261 /nfs/dbraw/zinc/35/02/61/388350261.db2.gz RVEYKPKNXKYWOU-JTQLQIEISA-N -1 3 217.268 1.842 20 30 BDEDHM C#C[C@H](CC)NC(=O)c1c([O-])cccc1O ZINC000234052186 388353134 /nfs/dbraw/zinc/35/31/34/388353134.db2.gz WZBRNRIWXHIGIV-MRVPVSSYSA-N -1 3 219.240 1.239 20 30 BDEDHM COCCN(CC#N)C(=O)c1cccc([O-])c1 ZINC000316799973 388421244 /nfs/dbraw/zinc/42/12/44/388421244.db2.gz CLERGMZYILYPDR-UHFFFAOYSA-N -1 3 234.255 1.004 20 30 BDEDHM O=C(C#Cc1ccccc1)[N-]OC[C@@H]1CCOC1 ZINC000188314153 133453654 /nfs/dbraw/zinc/45/36/54/133453654.db2.gz BEDYJSWOFFNYHL-CYBMUJFWSA-N -1 3 245.278 1.122 20 30 BDEDHM CC(C)(C#N)CC(=O)[N-]OCc1cccnc1 ZINC000278720266 133553641 /nfs/dbraw/zinc/55/36/41/133553641.db2.gz HJRIHVQNVZCWTQ-UHFFFAOYSA-N -1 3 233.271 1.569 20 30 BDEDHM Cc1co[n-]c1=NC(=O)c1cc(C#N)oc1C ZINC000336153844 134105177 /nfs/dbraw/zinc/10/51/77/134105177.db2.gz VAOHUUHZBONAAB-UHFFFAOYSA-N -1 3 231.211 1.430 20 30 BDEDHM CC[C@@](C)(C#N)C(=O)NCc1cnc(C)[n-]c1=O ZINC000354593881 134169202 /nfs/dbraw/zinc/16/92/02/134169202.db2.gz DZMUSJRWQDTTJR-LBPRGKRZSA-N -1 3 248.286 1.047 20 30 BDEDHM Cc1ccc([O-])c(C(=O)N[C@]2(C#N)CCOC2)c1 ZINC000358450543 134188328 /nfs/dbraw/zinc/18/83/28/134188328.db2.gz QTVDPFIKFDHBRV-ZDUSSCGKSA-N -1 3 246.266 1.113 20 30 BDEDHM O=C(Nc1nnc(-c2ccco2)[n-]1)[C@H]1CCOC1 ZINC000066899899 134397594 /nfs/dbraw/zinc/39/75/94/134397594.db2.gz NPXOGXSKUMHCQG-ZETCQYMHSA-N -1 3 248.242 1.689 20 30 BDEDHM O=C(Nc1nc(-c2ccco2)n[n-]1)[C@H]1CCOC1 ZINC000066899899 134397596 /nfs/dbraw/zinc/39/75/96/134397596.db2.gz NPXOGXSKUMHCQG-ZETCQYMHSA-N -1 3 248.242 1.689 20 30 BDEDHM O=C(Nc1n[n-]c(-c2ccco2)n1)[C@H]1CCOC1 ZINC000066899899 134397597 /nfs/dbraw/zinc/39/75/97/134397597.db2.gz NPXOGXSKUMHCQG-ZETCQYMHSA-N -1 3 248.242 1.689 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1cccc(OC)c1[O-] ZINC000491360289 397806177 /nfs/dbraw/zinc/80/61/77/397806177.db2.gz FCLJIBNLENXTAE-VIFPVBQESA-N -1 3 233.267 1.495 20 30 BDEDHM C=CC[C@H]1CCCC[C@@H]1NC(=O)c1c[n-]nn1 ZINC000617037188 397920860 /nfs/dbraw/zinc/92/08/60/397920860.db2.gz JIBGZRCFQNNSGV-UWVGGRQHSA-N -1 3 234.303 1.669 20 30 BDEDHM C=CC[C@H]1CCCC[C@@H]1NC(=O)c1cnn[n-]1 ZINC000617037188 397920867 /nfs/dbraw/zinc/92/08/67/397920867.db2.gz JIBGZRCFQNNSGV-UWVGGRQHSA-N -1 3 234.303 1.669 20 30 BDEDHM C=CC[C@H]1CCCC[C@@H]1NC(=O)c1cn[n-]n1 ZINC000617037188 397920871 /nfs/dbraw/zinc/92/08/71/397920871.db2.gz JIBGZRCFQNNSGV-UWVGGRQHSA-N -1 3 234.303 1.669 20 30 BDEDHM Cc1cc(C(=O)NC2(C#N)CCC2)ccc1[O-] ZINC000272388527 397978857 /nfs/dbraw/zinc/97/88/57/397978857.db2.gz GPNNMLMHBDHFRW-UHFFFAOYSA-N -1 3 230.267 1.877 20 30 BDEDHM C#CC(C)(C)[N-]C(=O)C(F)(F)C1CCOCC1 ZINC000491655507 398054741 /nfs/dbraw/zinc/05/47/41/398054741.db2.gz GSUISXFZWQJRMX-UHFFFAOYSA-N -1 3 245.269 1.576 20 30 BDEDHM C=CCN1CCN(C(=O)c2cccc([O-])c2)CC1 ZINC000177639286 166354955 /nfs/dbraw/zinc/35/49/55/166354955.db2.gz IQRMYVQKCDEWRT-UHFFFAOYSA-N -1 3 246.310 1.336 20 30 BDEDHM C=CCN1CCc2cccc(C(=O)[O-])c2C1 ZINC000652488391 411255582 /nfs/dbraw/zinc/25/55/82/411255582.db2.gz RBQUKFKJFRSGKC-UHFFFAOYSA-N -1 3 217.268 1.929 20 30 BDEDHM C=CCCC[C@@H](C)N(C)Cc1n[n-]c(=O)o1 ZINC000660843730 411652744 /nfs/dbraw/zinc/65/27/44/411652744.db2.gz CCNFLEKKPUOAEG-SECBINFHSA-N -1 3 225.292 1.952 20 30 BDEDHM C[C@@H]1CC(NC(=O)C=Cc2cncc([O-])c2)=NO1 ZINC000492470201 224675418 /nfs/dbraw/zinc/67/54/18/224675418.db2.gz FHNSFSMONOSMMB-YAJNLLPGSA-N -1 3 247.254 1.039 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1CC[C@@H](CC)O1 ZINC000904212946 584855208 /nfs/dbraw/zinc/85/52/08/584855208.db2.gz ZJVNYSDHFOHQBU-NXEZZACHSA-N -1 3 215.293 1.962 20 30 BDEDHM C=C(C)CONC(=O)c1c(C)[n-]nc1Cl ZINC000911902599 639884342 /nfs/dbraw/zinc/88/43/42/639884342.db2.gz YVUHDAXRCYGHOK-UHFFFAOYSA-N -1 3 229.667 1.609 20 30 BDEDHM O=C(N[O-])c1noc(-c2cc(F)ccc2F)n1 ZINC000671995519 487918722 /nfs/dbraw/zinc/91/87/22/487918722.db2.gz JPPZZTYNALEYHM-UHFFFAOYSA-N -1 3 241.153 1.134 20 30 BDEDHM Cc1cccc(CN2CCCC[C@H]2C(=O)N[O-])c1 ZINC000671995632 487922200 /nfs/dbraw/zinc/92/22/00/487922200.db2.gz KQNSWEUFMUHJIU-ZDUSSCGKSA-N -1 3 248.326 1.855 20 30 BDEDHM C[C@@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N[O-] ZINC000671996602 487928810 /nfs/dbraw/zinc/92/88/10/487928810.db2.gz UZKSLCBXRCLNFO-IWSPIJDZSA-N -1 3 201.266 1.476 20 30 BDEDHM O=C(N[O-])c1cnc(-c2ccsc2)s1 ZINC000671997112 487932579 /nfs/dbraw/zinc/93/25/79/487932579.db2.gz ZXQYHUOAROGLRV-UHFFFAOYSA-N -1 3 226.282 1.991 20 30 BDEDHM N#CCSCC(=O)Nc1cccc([O-])c1F ZINC000536462177 322975282 /nfs/dbraw/zinc/97/52/82/322975282.db2.gz DAZMBMJVBVEWGO-UHFFFAOYSA-N -1 3 240.259 1.727 20 30 BDEDHM Cc1ccc([O-])c(CN2CC[C@](F)(C#N)C2)n1 ZINC000615651586 487958304 /nfs/dbraw/zinc/95/83/04/487958304.db2.gz KJLSQKYLJDOZEZ-LBPRGKRZSA-N -1 3 235.262 1.533 20 30 BDEDHM O=C(COCc1ccccc1Cl)N[O-] ZINC000671997964 487964861 /nfs/dbraw/zinc/96/48/61/487964861.db2.gz VJTKZFSENYDAOL-UHFFFAOYSA-N -1 3 215.636 1.362 20 30 BDEDHM Cc1ccc([O-])c(NC(=O)C2(C#N)CC(C)C2)n1 ZINC000544346810 325138671 /nfs/dbraw/zinc/13/86/71/325138671.db2.gz KTPVTMDXWZQVPS-UHFFFAOYSA-N -1 3 245.282 1.974 20 30 BDEDHM C[C@H]1C[C@]1(C#N)C(=O)N=c1cc2ccccn2[n-]1 ZINC000566896704 326091943 /nfs/dbraw/zinc/09/19/43/326091943.db2.gz FJWAMICVJOZQRF-TVQRCGJNSA-N -1 3 240.266 1.244 20 30 BDEDHM Cc1cc([N-]C(=O)[C@@H](C)N2CC(C)(C#N)C2)on1 ZINC000567212084 326139244 /nfs/dbraw/zinc/13/92/44/326139244.db2.gz KPRQHCDNWNOIFM-SECBINFHSA-N -1 3 248.286 1.156 20 30 BDEDHM Cc1cc(=O)[n-]c([C@@H](C)N2CC(C)(C#N)C2)n1 ZINC000568169021 326318988 /nfs/dbraw/zinc/31/89/88/326318988.db2.gz YYGYOUAKAAVVTG-SECBINFHSA-N -1 3 232.287 1.397 20 30 BDEDHM Cc1cc(C([O-])=C(C#N)c2ccncn2)c(C)[nH]1 ZINC000680617271 487622182 /nfs/dbraw/zinc/62/21/82/487622182.db2.gz MCTNUMYHVGZSMM-NSHDSACASA-N -1 3 240.266 1.912 20 30 BDEDHM O=C(Cc1ccc2ncsc2c1)N[O-] ZINC000671996368 488235018 /nfs/dbraw/zinc/23/50/18/488235018.db2.gz OXQABOVIKUNWNN-UHFFFAOYSA-N -1 3 208.242 1.344 20 30 BDEDHM C=CCCCCCN1CCOC[C@H]1CC(=O)[O-] ZINC000236433287 490196563 /nfs/dbraw/zinc/19/65/63/490196563.db2.gz OEUHLYHDXRAMSP-GFCCVEGCSA-N -1 3 241.331 1.908 20 30 BDEDHM O=C(CCc1ccc(Cl)nc1)N[O-] ZINC000306165140 490630435 /nfs/dbraw/zinc/63/04/35/490630435.db2.gz IDLURFBFPABATB-UHFFFAOYSA-N -1 3 200.625 1.173 20 30 BDEDHM Cc1nc(OC2CC(C#N)C2)cc(=O)[n-]1 ZINC001226512558 974938173 /nfs/dbraw/zinc/93/81/73/974938173.db2.gz QXAJWJVAWPHKJO-UHFFFAOYSA-N -1 3 205.217 1.172 20 30 BDEDHM COc1ccccc1SCC(=O)N[O-] ZINC000782172226 582868738 /nfs/dbraw/zinc/86/87/38/582868738.db2.gz MUFSENZWPPNIFU-UHFFFAOYSA-N -1 3 213.258 1.293 20 30 BDEDHM C#CCO[N-]C(=O)/C=C\c1ccc(CC)o1 ZINC000493422152 527069438 /nfs/dbraw/zinc/06/94/38/527069438.db2.gz MEHMOTPIFXZNNM-FPLPWBNLSA-N -1 3 219.240 1.536 20 30 BDEDHM C#CC[C@H](C)NC(=O)/C=C\c1cncc([O-])c1 ZINC000492522217 527166294 /nfs/dbraw/zinc/16/62/94/527166294.db2.gz SPVZQUNDSWHXRR-OMMCCPJFSA-N -1 3 230.267 1.328 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1cc(F)cc2nn[n-]c21 ZINC000491045862 527242286 /nfs/dbraw/zinc/24/22/86/527242286.db2.gz NHFQWHXIXWPRGE-QMMMGPOBSA-N -1 3 246.245 1.239 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1cc(F)cc2[n-]nnc21 ZINC000491045862 527242290 /nfs/dbraw/zinc/24/22/90/527242290.db2.gz NHFQWHXIXWPRGE-QMMMGPOBSA-N -1 3 246.245 1.239 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1cc(F)cc2n[n-]nc21 ZINC000491045862 527242291 /nfs/dbraw/zinc/24/22/91/527242291.db2.gz NHFQWHXIXWPRGE-QMMMGPOBSA-N -1 3 246.245 1.239 20 30 BDEDHM CC(C)(C)/C=C\C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000493778013 527556200 /nfs/dbraw/zinc/55/62/00/527556200.db2.gz BGQVYAMVMCIJSY-ATJFRQLMSA-N -1 3 240.303 1.085 20 30 BDEDHM 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BDEDHM C[C@H]1CN(CCCC#N)CC[C@@H]1NC(=O)[O-] ZINC000739181616 602771313 /nfs/dbraw/zinc/77/13/13/602771313.db2.gz KHKFUNSMYAERGK-UWVGGRQHSA-N -1 3 225.292 1.268 20 30 BDEDHM CC#CCN1CCC[C@H](C)[C@H]1CNC(=O)[O-] ZINC000823521730 603726038 /nfs/dbraw/zinc/72/60/38/603726038.db2.gz HTDSKKKAZOPOEG-WDEREUQCSA-N -1 3 224.304 1.378 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1cc([O-])ccc1Cl ZINC000235205255 632525863 /nfs/dbraw/zinc/52/58/63/632525863.db2.gz ITHOGKKISOARFV-SSDOTTSWSA-N -1 3 223.659 1.797 20 30 BDEDHM O=C1[C@H](NCc2ccc(Cl)o2)CCCN1[O-] ZINC000895165681 636111780 /nfs/dbraw/zinc/11/17/80/636111780.db2.gz MCMLIUBZCDXODS-MRVPVSSYSA-N -1 3 244.678 1.403 20 30 BDEDHM C[C@@H](C#N)Cn1[n-]cc2c(=O)cccc-2c1=O ZINC000899347921 637081839 /nfs/dbraw/zinc/08/18/39/637081839.db2.gz KBEPVXZOQOKBBQ-QMMMGPOBSA-N -1 3 229.239 1.262 20 30 BDEDHM C[C@@H](C#N)Cn1ncc2c([O-])cccc2c1=O ZINC000899347921 637081843 /nfs/dbraw/zinc/08/18/43/637081843.db2.gz KBEPVXZOQOKBBQ-QMMMGPOBSA-N -1 3 229.239 1.262 20 30 BDEDHM 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C#CC[C@H](C)Oc1ncc([N+](=O)[O-])c2nc[n-]c21 ZINC001227691907 975615548 /nfs/dbraw/zinc/61/55/48/975615548.db2.gz RUDVDXZXFGQQSJ-ZETCQYMHSA-N -1 3 246.226 1.657 20 30 BDEDHM C#CC[C@H](C)Oc1nc(C(=O)OC)ccc1[O-] ZINC001227819516 975708776 /nfs/dbraw/zinc/70/87/76/975708776.db2.gz CFMOJYLUDATKOR-QMMMGPOBSA-N -1 3 235.239 1.364 20 30 BDEDHM C#C[C@H](CC)Oc1nc(C(=O)OC)ccc1[O-] ZINC001227820450 975709973 /nfs/dbraw/zinc/70/99/73/975709973.db2.gz VIMLXXFEYPXQIL-MRVPVSSYSA-N -1 3 235.239 1.364 20 30 BDEDHM C#C[C@H](CC)Oc1nnc(-c2cccnc2)[n-]1 ZINC001228695041 976438384 /nfs/dbraw/zinc/43/83/84/976438384.db2.gz IUMAHBOBSFVOKX-SNVBAGLBSA-N -1 3 228.255 1.657 20 30 BDEDHM C#C[C@H](CC)Oc1nc(-c2cccnc2)n[n-]1 ZINC001228695041 976438396 /nfs/dbraw/zinc/43/83/96/976438396.db2.gz IUMAHBOBSFVOKX-SNVBAGLBSA-N -1 3 228.255 1.657 20 30 BDEDHM C[C@@H](CS)Oc1nnc(-c2cccnc2)[n-]1 ZINC001228697281 976442596 /nfs/dbraw/zinc/44/25/96/976442596.db2.gz GUNZGOCSGVJLTK-ZETCQYMHSA-N -1 3 236.300 1.564 20 30 BDEDHM 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C=CCCN(C)C(=O)c1cc(F)cc2[n-]nnc21 ZINC000281956444 386392402 /nfs/dbraw/zinc/39/24/02/386392402.db2.gz DGTLUEUMQCQNBH-UHFFFAOYSA-N -1 3 248.261 1.745 20 30 BDEDHM C=CCCN(C)C(=O)c1cc(F)cc2nn[n-]c21 ZINC000281956444 386392410 /nfs/dbraw/zinc/39/24/10/386392410.db2.gz DGTLUEUMQCQNBH-UHFFFAOYSA-N -1 3 248.261 1.745 20 30 BDEDHM C=CCCN(C)C(=O)c1cc(F)cc2n[n-]nc21 ZINC000281956444 386392415 /nfs/dbraw/zinc/39/24/15/386392415.db2.gz DGTLUEUMQCQNBH-UHFFFAOYSA-N -1 3 248.261 1.745 20 30 BDEDHM N#C[C@H]1CC[C@@H]([N-]S(=O)(=O)c2ccco2)C1 ZINC000335546434 386731797 /nfs/dbraw/zinc/73/17/97/386731797.db2.gz KMCXCTDROASDSJ-DTWKUNHWSA-N -1 3 240.284 1.250 20 30 BDEDHM CC[C@@H](CC#N)NC(=O)c1ccc([O-])c(OC)c1 ZINC000442825415 386728871 /nfs/dbraw/zinc/72/88/71/386728871.db2.gz VLUILYNHTLCKFP-JTQLQIEISA-N -1 3 248.282 1.823 20 30 BDEDHM CCc1nc(C)c(C(=O)[N-]c2nc[nH]n2)o1 ZINC000330715196 386865481 /nfs/dbraw/zinc/86/54/81/386865481.db2.gz YEAOBHVHVBBMQY-UHFFFAOYSA-N -1 3 221.220 1.300 20 30 BDEDHM CC(C)Cc1cc(NC(=O)c2nnc[n-]2)n[nH]1 ZINC000330793024 386890621 /nfs/dbraw/zinc/89/06/21/386890621.db2.gz VCNZGDYGGHNZLF-UHFFFAOYSA-N -1 3 234.263 1.363 20 30 BDEDHM CC(C)Cc1cc(NC(=O)c2nc[n-]n2)n[nH]1 ZINC000330793024 386890626 /nfs/dbraw/zinc/89/06/26/386890626.db2.gz VCNZGDYGGHNZLF-UHFFFAOYSA-N -1 3 234.263 1.363 20 30 BDEDHM CC[C@@](C)(C#N)NC(=O)c1csc(=O)[n-]1 ZINC000527163340 387508814 /nfs/dbraw/zinc/50/88/14/387508814.db2.gz XWJARERSYDPKCS-VIFPVBQESA-N -1 3 225.273 1.271 20 30 BDEDHM C=C[C@@](C)(O)CC(=O)Nc1cc(F)ccc1[O-] ZINC000278852504 387556091 /nfs/dbraw/zinc/55/60/91/387556091.db2.gz LLHSYRYJCUDQEJ-GFCCVEGCSA-N -1 3 239.246 1.797 20 30 BDEDHM C=CCCC[N-]S(=O)(=O)c1cncc(F)c1 ZINC000447880050 388100386 /nfs/dbraw/zinc/10/03/86/388100386.db2.gz SYNMHMVLCWPMLA-UHFFFAOYSA-N -1 3 244.291 1.465 20 30 BDEDHM C=CCC(CC=C)C(=O)[N-]c1nnc2[nH]cnn12 ZINC000646266383 388173928 /nfs/dbraw/zinc/17/39/28/388173928.db2.gz QXINZUMJOXOQAM-UHFFFAOYSA-N -1 3 246.274 1.159 20 30 BDEDHM C#CCN(Cc1nc(CC)cc(=O)[n-]1)C1CC1 ZINC000491420512 388293198 /nfs/dbraw/zinc/29/31/98/388293198.db2.gz YGIKHOKTONMBKD-UHFFFAOYSA-N -1 3 231.299 1.342 20 30 BDEDHM C#C[C@@H](CCC)NC(=O)c1ccc2n[n-]nc2c1 ZINC000491631426 388306743 /nfs/dbraw/zinc/30/67/43/388306743.db2.gz ODKGNDWHPIARCG-JTQLQIEISA-N -1 3 242.282 1.490 20 30 BDEDHM C#C[C@H](CC)NC(=O)c1cc([O-])ccc1F ZINC000491682763 388310697 /nfs/dbraw/zinc/31/06/97/388310697.db2.gz URFDRUHVGCMSQD-MRVPVSSYSA-N -1 3 221.231 1.673 20 30 BDEDHM CC[C@H](C#N)NC(=O)/C=C/c1cncc([O-])c1 ZINC000181950001 256606718 /nfs/dbraw/zinc/60/67/18/256606718.db2.gz VSDLMLLNDZGTLW-HMDXOVGESA-N -1 3 231.255 1.219 20 30 BDEDHM C#CCN(CC#C)C(=O)c1ccc([O-])c(OC)c1 ZINC000490950855 388261759 /nfs/dbraw/zinc/26/17/59/388261759.db2.gz UFSLQUQUSSEYHK-UHFFFAOYSA-N -1 3 243.262 1.109 20 30 BDEDHM CCN(CCC#N)C(=O)/C=C/c1cncc([O-])c1 ZINC000492322553 388341311 /nfs/dbraw/zinc/34/13/11/388341311.db2.gz WIPWTSSVSINLKC-SNAWJCMRSA-N -1 3 245.282 1.563 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1c([O-])cccc1O ZINC000233893480 388350042 /nfs/dbraw/zinc/35/00/42/388350042.db2.gz WZBRNRIWXHIGIV-QMMMGPOBSA-N -1 3 219.240 1.239 20 30 BDEDHM C#C[C@@H](CC)[N-]S(=O)(=O)c1cccs1 ZINC000233902159 388350824 /nfs/dbraw/zinc/35/08/24/388350824.db2.gz XUXDJKAIZVXYQG-QMMMGPOBSA-N -1 3 229.326 1.438 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1cccc(C)c1[O-] ZINC000233903834 388351017 /nfs/dbraw/zinc/35/10/17/388351017.db2.gz DHPFWWOLFBQTHV-JTQLQIEISA-N -1 3 217.268 1.842 20 30 BDEDHM C=CCNC(=O)c1ccc2[nH][n-]c(=O)c2c1 ZINC000646581354 388389741 /nfs/dbraw/zinc/38/97/41/388389741.db2.gz CDGZXOWEKHUQDK-UHFFFAOYSA-N -1 3 217.228 1.184 20 30 BDEDHM C=CCCCN1CCO[C@H](CC(=O)[O-])C1 ZINC000085618031 388672097 /nfs/dbraw/zinc/67/20/97/388672097.db2.gz RXYGVQIENOZUHF-SNVBAGLBSA-N -1 3 213.277 1.128 20 30 BDEDHM Cc1ncc(S(=O)(=O)[N-][C@H](C)CC#N)s1 ZINC000229628418 388796553 /nfs/dbraw/zinc/79/65/53/388796553.db2.gz QGEDFUWQQCZCPY-ZCFIWIBFSA-N -1 3 245.329 1.032 20 30 BDEDHM C[C@H](CC#N)N(C)C(=O)c1cccc2[n-]nnc21 ZINC000541891727 388873157 /nfs/dbraw/zinc/87/31/57/388873157.db2.gz JOOSBQJCGRFANE-MRVPVSSYSA-N -1 3 243.270 1.332 20 30 BDEDHM C[C@H](CC#N)N(C)C(=O)c1cccc2nn[n-]c21 ZINC000541891727 388873161 /nfs/dbraw/zinc/87/31/61/388873161.db2.gz JOOSBQJCGRFANE-MRVPVSSYSA-N -1 3 243.270 1.332 20 30 BDEDHM C[C@H](CC#N)N(C)C(=O)c1cccc2n[n-]nc21 ZINC000541891727 388873163 /nfs/dbraw/zinc/87/31/63/388873163.db2.gz JOOSBQJCGRFANE-MRVPVSSYSA-N -1 3 243.270 1.332 20 30 BDEDHM C=C(C)CN(CC)C(=O)c1csc(=O)[n-]1 ZINC000348942934 533503656 /nfs/dbraw/zinc/50/36/56/533503656.db2.gz VQLOXYGXESUKOR-UHFFFAOYSA-N -1 3 226.301 1.887 20 30 BDEDHM Cc1cc(C(=O)N(CC#N)C2CC2)ccc1[O-] ZINC000272555765 133543529 /nfs/dbraw/zinc/54/35/29/133543529.db2.gz ZLIJHIYPLVQONN-UHFFFAOYSA-N -1 3 230.267 1.829 20 30 BDEDHM C=CC[C@H](CO)CNC(=O)c1ccc([O-])c(C)c1 ZINC000354489059 134168985 /nfs/dbraw/zinc/16/89/85/134168985.db2.gz OPBKEDWSLOINNC-NSHDSACASA-N -1 3 249.310 1.615 20 30 BDEDHM C=CCNC(=O)c1c[n-]c2c(C)cccc2c1=O ZINC000357454156 134183248 /nfs/dbraw/zinc/18/32/48/134183248.db2.gz OOVSLJOSSFNDLO-UHFFFAOYSA-N -1 3 242.278 1.752 20 30 BDEDHM N#CC(=C([O-])c1ccc(C#N)nc1)c1ccccn1 ZINC000115903072 134216340 /nfs/dbraw/zinc/21/63/40/134216340.db2.gz CWPBFBXEUGWOOM-LBPRGKRZSA-N -1 3 248.245 1.838 20 30 BDEDHM C=CC[C@@H](C)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000116855713 134219092 /nfs/dbraw/zinc/21/90/92/134219092.db2.gz HZWCYUHEVHQUBQ-MRVPVSSYSA-N -1 3 249.314 1.010 20 30 BDEDHM Cc1cc(C(=O)N(C)CC#N)ccc1[O-] ZINC000226986944 134371192 /nfs/dbraw/zinc/37/11/92/134371192.db2.gz FLIRCEIASDSEIO-UHFFFAOYSA-N -1 3 204.229 1.296 20 30 BDEDHM CC[C@@H](CC#N)NC(=O)c1cccc(OC)c1[O-] ZINC000054177172 134387621 /nfs/dbraw/zinc/38/76/21/134387621.db2.gz AKUVWEOESDSBPW-VIFPVBQESA-N -1 3 248.282 1.823 20 30 BDEDHM COc1ccc([O-])c(C(=O)N(C)[C@H](C)CC#N)c1 ZINC000063094668 134396030 /nfs/dbraw/zinc/39/60/30/134396030.db2.gz QITCOIDYWDNFGW-SECBINFHSA-N -1 3 248.282 1.775 20 30 BDEDHM Cc1cccc(C(=O)N[C@@H](C#N)C(C)C)c1[O-] ZINC000079843594 134413597 /nfs/dbraw/zinc/41/35/97/134413597.db2.gz DZHXZVCXWHIUCQ-NSHDSACASA-N -1 3 232.283 1.979 20 30 BDEDHM [O-]c1c(O)ccc(/C=N/C[C@H]2CCOC2)c1O ZINC000298447656 135199106 /nfs/dbraw/zinc/19/91/06/135199106.db2.gz XDJWNLMWSRXWGM-VVESDKHQSA-N -1 3 237.255 1.259 20 30 BDEDHM CC[C@H](NC(=O)c1ccccc1[O-])[C@@H](C)O ZINC000331330626 135395262 /nfs/dbraw/zinc/39/52/62/135395262.db2.gz REXHFOAPBRTPEN-SCZZXKLOSA-N -1 3 223.272 1.856 20 30 BDEDHM C=C(C)[C@@H](CC(=O)[N-]OC(C)C)OCC ZINC000295545123 135686171 /nfs/dbraw/zinc/68/61/71/135686171.db2.gz LEQIYJQODBYZGT-SNVBAGLBSA-N -1 3 215.293 1.814 20 30 BDEDHM N#Cc1ccc(CNCc2ncccc2[O-])cc1 ZINC000347906443 136015888 /nfs/dbraw/zinc/01/58/88/136015888.db2.gz OYFSSFSMJNCXNG-UHFFFAOYSA-N -1 3 239.278 1.949 20 30 BDEDHM CC[C@@H](CC#N)NC(=O)c1ccccc1[O-] ZINC000054178122 322856780 /nfs/dbraw/zinc/85/67/80/322856780.db2.gz IXXMJMARXIBAIJ-VIFPVBQESA-N -1 3 218.256 1.814 20 30 BDEDHM C#C[C@@H](C)N(C)C(=O)c1cccc(OC)c1[O-] ZINC000491360288 397806268 /nfs/dbraw/zinc/80/62/68/397806268.db2.gz FCLJIBNLENXTAE-SECBINFHSA-N -1 3 233.267 1.495 20 30 BDEDHM C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1c[n-]nn1 ZINC000617037190 397920922 /nfs/dbraw/zinc/92/09/22/397920922.db2.gz JIBGZRCFQNNSGV-ZJUUUORDSA-N -1 3 234.303 1.669 20 30 BDEDHM C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1cnn[n-]1 ZINC000617037190 397920926 /nfs/dbraw/zinc/92/09/26/397920926.db2.gz JIBGZRCFQNNSGV-ZJUUUORDSA-N -1 3 234.303 1.669 20 30 BDEDHM C=CC[C@@H]1CCCC[C@@H]1NC(=O)c1cn[n-]n1 ZINC000617037190 397920930 /nfs/dbraw/zinc/92/09/30/397920930.db2.gz JIBGZRCFQNNSGV-ZJUUUORDSA-N -1 3 234.303 1.669 20 30 BDEDHM CC(C)(O)CC/N=C/c1ccc(O)c([O-])c1O ZINC000274791299 398014703 /nfs/dbraw/zinc/01/47/03/398014703.db2.gz MYWREKPDTDOTDS-NTUHNPAUSA-N -1 3 239.271 1.383 20 30 BDEDHM C#CCN(C)C(=O)c1cc2c(cc1[O-])CCCC2 ZINC000276726807 166157571 /nfs/dbraw/zinc/15/75/71/166157571.db2.gz CEKUPWGAQKETKU-UHFFFAOYSA-N -1 3 243.306 1.976 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1cc(C)ccc1[O-] ZINC000166862481 166209703 /nfs/dbraw/zinc/20/97/03/166209703.db2.gz NIPNLKHWGZERGN-SECBINFHSA-N -1 3 203.241 1.452 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1ccc(C)c(C)c1[O-] ZINC000274789759 166210838 /nfs/dbraw/zinc/21/08/38/166210838.db2.gz XZCVYVFWNVXFIW-SECBINFHSA-N -1 3 217.268 1.761 20 30 BDEDHM N#CCCCNc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000596191344 411170040 /nfs/dbraw/zinc/17/00/40/411170040.db2.gz PPDTWUDUAMVIHG-UHFFFAOYSA-N -1 3 222.204 1.411 20 30 BDEDHM C=C[C@@H](C(=O)[O-])N(C)Cc1cccc(OC)c1 ZINC000304208257 411353826 /nfs/dbraw/zinc/35/38/26/411353826.db2.gz GHSAXXSODQVKEQ-LBPRGKRZSA-N -1 3 235.283 1.766 20 30 BDEDHM C=C[C@@H](C(=O)[O-])N(C)Cc1ccc(OC)cc1 ZINC000304224165 411354971 /nfs/dbraw/zinc/35/49/71/411354971.db2.gz ODTJWZUPAHJQFH-LBPRGKRZSA-N -1 3 235.283 1.766 20 30 BDEDHM CCc1nocc1C(=O)[N-]c1nn(C)cc1C#N ZINC000602285102 411793122 /nfs/dbraw/zinc/79/31/22/411793122.db2.gz YYWXRMUKTKUTFU-UHFFFAOYSA-N -1 3 245.242 1.094 20 30 BDEDHM COc1ccc(C(=O)NCCC#N)c([O-])c1 ZINC000048151810 175059431 /nfs/dbraw/zinc/05/94/31/175059431.db2.gz KBQLLRLIEUTMCQ-UHFFFAOYSA-N -1 3 220.228 1.044 20 30 BDEDHM O=C(N[O-])c1cc(C(F)(F)F)ccn1 ZINC000901368056 584433759 /nfs/dbraw/zinc/43/37/59/584433759.db2.gz QLWJFLLDADESQY-UHFFFAOYSA-N -1 3 206.123 1.219 20 30 BDEDHM C[C@@H]1CCC[C@@](C#N)([N-]C(=O)C(F)F)C1 ZINC000787374349 585908347 /nfs/dbraw/zinc/90/83/47/585908347.db2.gz ROYIWYRYMATPCN-GMSGAONNSA-N -1 3 216.231 1.840 20 30 BDEDHM COc1ccc([C@@H](C)C(=O)N[O-])cc1OC ZINC000671994967 487917991 /nfs/dbraw/zinc/91/79/91/487917991.db2.gz BTGIGWKOTONAAQ-SSDOTTSWSA-N -1 3 225.244 1.313 20 30 BDEDHM C[C@H]1[C@H](C(=O)N[O-])CCN1c1ccccc1 ZINC000671995863 487924561 /nfs/dbraw/zinc/92/45/61/487924561.db2.gz LQMKETLYFLWSSH-GXSJLCMTSA-N -1 3 220.272 1.407 20 30 BDEDHM Cc1nc2c(s1)CCC[C@@H]2C(=O)N[O-] ZINC000671996018 487926093 /nfs/dbraw/zinc/92/60/93/487926093.db2.gz OEEWRHTWOVQWGL-LURJTMIESA-N -1 3 212.274 1.377 20 30 BDEDHM Cc1cccc2[nH]cc(CCC(=O)N[O-])c21 ZINC000671996640 487928980 /nfs/dbraw/zinc/92/89/80/487928980.db2.gz UGWCQDXQODOOBL-UHFFFAOYSA-N -1 3 218.256 1.914 20 30 BDEDHM C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)N[O-] ZINC000671996601 487929130 /nfs/dbraw/zinc/92/91/30/487929130.db2.gz UZKSLCBXRCLNFO-HRDYMLBCSA-N -1 3 201.266 1.476 20 30 BDEDHM N#C[C@@]1(C(=O)N[O-])CCc2ccccc2C1 ZINC000671996732 487930177 /nfs/dbraw/zinc/93/01/77/487930177.db2.gz VJLNHDPQELTYCT-GFCCVEGCSA-N -1 3 216.240 1.191 20 30 BDEDHM C=C(C)CNC(=O)NCc1ccc([O-])c(F)c1 ZINC000156545834 323004881 /nfs/dbraw/zinc/00/48/81/323004881.db2.gz MHWKMNVPAUILFY-UHFFFAOYSA-N -1 3 238.262 1.907 20 30 BDEDHM CCC[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000151003130 323005137 /nfs/dbraw/zinc/00/51/37/323005137.db2.gz HBRBPZSVUMJCGM-UHFFFAOYSA-N -1 3 242.275 1.386 20 30 BDEDHM C[C@H](C#N)CNCc1cc([O-])cc(F)c1 ZINC000159599814 323039980 /nfs/dbraw/zinc/03/99/80/323039980.db2.gz MIDPZQCZQWVSOT-MRVPVSSYSA-N -1 3 208.236 1.781 20 30 BDEDHM 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Cn1[n-]ccc1=NN=C1CCC[C@@H]1CCF ZINC000794930338 586056153 /nfs/dbraw/zinc/05/61/53/586056153.db2.gz HESTWHNYLVIGQY-SECBINFHSA-N -1 3 224.283 1.770 20 30 BDEDHM C[C@H](O)CCCOC(=O)c1ccc(C#N)[n-]1 ZINC000795637125 586089471 /nfs/dbraw/zinc/08/94/71/586089471.db2.gz VBYAIOWHJRKHJL-QMMMGPOBSA-N -1 3 222.244 1.204 20 30 BDEDHM CO[C@H]1CC[C@@H](OC(=O)c2ccc(C#N)[n-]2)C1 ZINC000800462637 586221573 /nfs/dbraw/zinc/22/15/73/586221573.db2.gz HRCMBQSLFSLDOB-VHSXEESVSA-N -1 3 234.255 1.611 20 30 BDEDHM COC[C@H](O)C/N=C/c1cc(Cl)ccc1[O-] ZINC000801645863 586267255 /nfs/dbraw/zinc/26/72/55/586267255.db2.gz HKGUUPUZFPSQDJ-ASOMJZDJSA-N -1 3 243.690 1.472 20 30 BDEDHM CCN1CC[C@@H](/N=C\c2ccccc2[O-])C1=O ZINC000801646057 586267418 /nfs/dbraw/zinc/26/74/18/586267418.db2.gz KYWQICAMSBZNAB-RLIURORJSA-N -1 3 232.283 1.432 20 30 BDEDHM CN(C)c1cccc(CCC(=O)N[O-])c1 ZINC000802452562 586305029 /nfs/dbraw/zinc/30/50/29/586305029.db2.gz GTUFUMCSNIQQEL-UHFFFAOYSA-N -1 3 208.261 1.191 20 30 BDEDHM CC#CC[N-]c1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000804583788 586400976 /nfs/dbraw/zinc/40/09/76/586400976.db2.gz WMEOORZJSIWPDD-UHFFFAOYSA-N -1 3 235.199 1.938 20 30 BDEDHM [O-]c1c(O)ccc(/C=N\[C@H]2C[C@@H]2C(F)F)c1O ZINC000804597663 586401893 /nfs/dbraw/zinc/40/18/93/586401893.db2.gz CJEXNKINHKHTFJ-YYTOMYKZSA-N -1 3 243.209 1.876 20 30 BDEDHM C#C[C@@H](C)[N-]c1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000804621799 586403660 /nfs/dbraw/zinc/40/36/60/586403660.db2.gz GXMZQYGRRPKZDD-SSDOTTSWSA-N -1 3 235.199 1.937 20 30 BDEDHM CC(C)[C@@H](/N=C\c1ccccc1[O-])C(N)=O ZINC000806551594 586413699 /nfs/dbraw/zinc/41/36/99/586413699.db2.gz MJGPRNVYVOXZRE-DKTFCQPKSA-N -1 3 220.272 1.321 20 30 BDEDHM CCc1nc(C=NN=c2[n-]nc[nH]2)cs1 ZINC000807997577 586456916 /nfs/dbraw/zinc/45/69/16/586456916.db2.gz RLCQDXGJIWRZCR-UHFFFAOYSA-N -1 3 222.277 1.270 20 30 BDEDHM C(=NN=c1[n-]nc[nH]1)c1csc(C2CC2)n1 ZINC000807998287 586457152 /nfs/dbraw/zinc/45/71/52/586457152.db2.gz YJXDJQZHTUOATI-UHFFFAOYSA-N -1 3 234.288 1.585 20 30 BDEDHM CCO[C@H]1C[C@@H](OC(=O)c2ccc(C#N)[n-]2)C1 ZINC000809112661 586497004 /nfs/dbraw/zinc/49/70/04/586497004.db2.gz HOWREGUIOVJEBX-AOOOYVTPSA-N -1 3 234.255 1.611 20 30 BDEDHM C[Si](C)(C)c1ccc(CC(=O)N[O-])cc1 ZINC000810043942 586532180 /nfs/dbraw/zinc/53/21/80/586532180.db2.gz JIHQGUASQUUATQ-UHFFFAOYSA-N -1 3 223.348 1.280 20 30 BDEDHM N#Cc1ccc(C(=O)OCCc2cncs2)[n-]1 ZINC000811117513 586555403 /nfs/dbraw/zinc/55/54/03/586555403.db2.gz QZTKDQYCCAGVGQ-UHFFFAOYSA-N -1 3 247.279 1.742 20 30 BDEDHM C[C@@H](CO)COC(=O)c1cc([O-])cc(C#N)c1 ZINC000811188573 586556948 /nfs/dbraw/zinc/55/69/48/586556948.db2.gz PHOYKUDSDIPCBK-QMMMGPOBSA-N -1 3 235.239 1.049 20 30 BDEDHM CC[C@@H](O)CNN=Cc1ccc([O-])c(F)c1 ZINC000811656169 586563920 /nfs/dbraw/zinc/56/39/20/586563920.db2.gz GHXWFZOGNRHZQU-SECBINFHSA-N -1 3 226.251 1.226 20 30 BDEDHM [O-]c1c(O)ccc(C=NOC/C=C/Cl)c1O ZINC000811668979 586565126 /nfs/dbraw/zinc/56/51/26/586565126.db2.gz LISYQLVLOIRIAJ-QNROICLZSA-N -1 3 243.646 1.906 20 30 BDEDHM [O-]c1c(O)ccc(C=NOC/C=C\Cl)c1O ZINC000811668988 586565215 /nfs/dbraw/zinc/56/52/15/586565215.db2.gz LISYQLVLOIRIAJ-ZJTDHSHFSA-N -1 3 243.646 1.906 20 30 BDEDHM C#CCON=C(C)c1ccc([O-])cc1F ZINC000812233589 586570582 /nfs/dbraw/zinc/57/05/82/586570582.db2.gz VRTOYSLYTXFMDE-UHFFFAOYSA-N -1 3 207.204 1.905 20 30 BDEDHM COCC/N=C/c1c([O-])cccc1OC ZINC000812388234 586575221 /nfs/dbraw/zinc/57/52/21/586575221.db2.gz YXAXLPRVGGNXFA-XYOKQWHBSA-N -1 3 209.245 1.466 20 30 BDEDHM CC(C)OCCO[N-]C(=O)CCCCCC#N ZINC000812803638 586586513 /nfs/dbraw/zinc/58/65/13/586586513.db2.gz PVDKLEVVFRYWMU-UHFFFAOYSA-N -1 3 242.319 1.933 20 30 BDEDHM Cn1cc(C=NNCCC(F)(F)F)c(=O)[n-]1 ZINC000814230660 586618697 /nfs/dbraw/zinc/61/86/97/586618697.db2.gz WGLVESGKLBTPSF-UHFFFAOYSA-N -1 3 236.197 1.002 20 30 BDEDHM C=CCOC(=O)c1c[n-]c(C(=O)OC)c1 ZINC000814529113 586623659 /nfs/dbraw/zinc/62/36/59/586623659.db2.gz QQQJTBWXJKLSAC-UHFFFAOYSA-N -1 3 209.201 1.144 20 30 BDEDHM CCCNN=Cc1cc(CO)ccc1[O-] ZINC000814804568 586635883 /nfs/dbraw/zinc/63/58/83/586635883.db2.gz VJCUKYHKZGGSMR-UHFFFAOYSA-N -1 3 208.261 1.218 20 30 BDEDHM [O-]c1ccc(CO)cc1C=NOC/C=C/Cl ZINC000814934031 586654154 /nfs/dbraw/zinc/65/41/54/586654154.db2.gz IYODXWSROJFNID-AODHEHMHSA-N -1 3 241.674 1.988 20 30 BDEDHM Cc1cc(Cl)cc(C=NNCCO)c1[O-] ZINC000814943044 586656803 /nfs/dbraw/zinc/65/68/03/586656803.db2.gz DSIQZAVDCKJJCE-UHFFFAOYSA-N -1 3 228.679 1.270 20 30 BDEDHM CC(=NNC[C@@H](C)O)c1cc(Cl)ccc1[O-] ZINC000814961920 586659829 /nfs/dbraw/zinc/65/98/29/586659829.db2.gz WGFDMZDBQSFPNB-SSDOTTSWSA-N -1 3 242.706 1.740 20 30 BDEDHM C=CCC(F)(F)C(=O)NCc1ncccc1[O-] ZINC000816538153 586739280 /nfs/dbraw/zinc/73/92/80/586739280.db2.gz HUROHWTXVMUXCN-UHFFFAOYSA-N -1 3 242.225 1.615 20 30 BDEDHM C=CCC(F)(F)C(=O)[N-]Cc1ncnn1CC ZINC000816548124 586740071 /nfs/dbraw/zinc/74/00/71/586740071.db2.gz VVXCOCOOQLRBBG-UHFFFAOYSA-N -1 3 244.245 1.126 20 30 BDEDHM O=C(CCC1CCCC1)N[C@H]1CCN([O-])C1=O ZINC000816693412 586756364 /nfs/dbraw/zinc/75/63/64/586756364.db2.gz KGRIWKWQYLTCRP-JTQLQIEISA-N -1 3 240.303 1.063 20 30 BDEDHM Cc1ccc(C(=O)N[C@@H]2CCCN([O-])C2=O)cc1 ZINC000816758760 586763070 /nfs/dbraw/zinc/76/30/70/586763070.db2.gz WZGNBGRDLFQAON-LLVKDONJSA-N -1 3 248.282 1.105 20 30 BDEDHM CN(CC(C)(C)C#N)C(=O)c1cccc(O)c1[O-] ZINC000817604898 586813642 /nfs/dbraw/zinc/81/36/42/586813642.db2.gz FQBHTJKHSMXKPV-UHFFFAOYSA-N -1 3 248.282 1.720 20 30 BDEDHM CCn1nc(C)c(C/N=C/c2ccccc2[O-])n1 ZINC000818992152 586920889 /nfs/dbraw/zinc/92/08/89/586920889.db2.gz NLEGWAWHXRQXHX-RIYZIHGNSA-N -1 3 244.298 1.931 20 30 BDEDHM C#CCCOc1ccc(-c2nnn[n-]2)cc1OC ZINC000819697804 586986704 /nfs/dbraw/zinc/98/67/04/586986704.db2.gz LAFMCVZZPAOAHR-UHFFFAOYSA-N -1 3 244.254 1.277 20 30 BDEDHM C#CCCOc1ccc(-c2nn[n-]n2)cc1OC ZINC000819697804 586986705 /nfs/dbraw/zinc/98/67/05/586986705.db2.gz LAFMCVZZPAOAHR-UHFFFAOYSA-N -1 3 244.254 1.277 20 30 BDEDHM CC[C@@](C)(C#N)C(=O)[N-]C1=NC[C@H](C)S1 ZINC000819776465 586992761 /nfs/dbraw/zinc/99/27/61/586992761.db2.gz DFYLPYOYWPLKSI-XVKPBYJWSA-N -1 3 225.317 1.534 20 30 BDEDHM C=CC(C)(C)C(=O)[N-]C1=NC[C@H](C)S1 ZINC000819782333 586994667 /nfs/dbraw/zinc/99/46/67/586994667.db2.gz SQLPQMTXBFAPNC-ZETCQYMHSA-N -1 3 212.318 1.806 20 30 BDEDHM O=C(CCc1cccc(OC(F)F)c1)N[O-] ZINC000819841671 586999178 /nfs/dbraw/zinc/99/91/78/586999178.db2.gz CQFYEPFQPNAEAY-UHFFFAOYSA-N -1 3 231.198 1.726 20 30 BDEDHM CCC[C@@](C)(CC)C(=O)N[C@H]1CCN([O-])C1=O ZINC000820144044 587021867 /nfs/dbraw/zinc/02/18/67/587021867.db2.gz QZLCGVNMORVDKA-JOYOIKCWSA-N -1 3 242.319 1.309 20 30 BDEDHM CCC(CC)[C@@H](C)C(=O)N[C@@H]1CCN([O-])C1=O ZINC000820150314 587027889 /nfs/dbraw/zinc/02/78/89/587027889.db2.gz YCCGGXKKOPOTQB-PSASIEDQSA-N -1 3 242.319 1.165 20 30 BDEDHM CC(C)CC(C)(C)C(=O)N[C@@H]1CCN([O-])C1=O ZINC000820150324 587027936 /nfs/dbraw/zinc/02/79/36/587027936.db2.gz YHUKAERPHAPJII-SECBINFHSA-N -1 3 242.319 1.165 20 30 BDEDHM C/C=C(/C=C/C(=O)N[C@@H]1CCN([O-])C1=O)CC ZINC000820174524 587031671 /nfs/dbraw/zinc/03/16/71/587031671.db2.gz KNGITSYTUGFFKT-DJTOUQTISA-N -1 3 238.287 1.005 20 30 BDEDHM CCC(=CC(=O)N[C@@H]1CCCN([O-])C1=O)CC ZINC000820470970 587050625 /nfs/dbraw/zinc/05/06/25/587050625.db2.gz JYWBTRGFXUGLLK-SNVBAGLBSA-N -1 3 240.303 1.229 20 30 BDEDHM C[C@@H]1C[C@H]1CN=Nc1cccc(-c2nnn[n-]2)c1 ZINC000820669176 587064617 /nfs/dbraw/zinc/06/46/17/587064617.db2.gz ZKNPIBGCRNBEDC-SCZZXKLOSA-N -1 3 242.286 1.920 20 30 BDEDHM C[C@@H]1C[C@H]1CN=Nc1cccc(-c2nn[n-]n2)c1 ZINC000820669176 587064619 /nfs/dbraw/zinc/06/46/19/587064619.db2.gz ZKNPIBGCRNBEDC-SCZZXKLOSA-N -1 3 242.286 1.920 20 30 BDEDHM N#C[C@@H]1CCC[C@H]1NCCCCC(=O)[O-] ZINC000821320071 587107434 /nfs/dbraw/zinc/10/74/34/587107434.db2.gz ISRDVEQXVXMPOJ-VHSXEESVSA-N -1 3 210.277 1.523 20 30 BDEDHM N#Cc1ccc(CN2CC[C@H](C(=O)[O-])C2)o1 ZINC000821329857 587108194 /nfs/dbraw/zinc/10/81/94/587108194.db2.gz MVBZNYVJPUFTQQ-QMMMGPOBSA-N -1 3 220.228 1.058 20 30 BDEDHM CC(C)=C(C)CC(=O)N[C@@H]1CCCN([O-])C1=O ZINC000823160224 587206217 /nfs/dbraw/zinc/20/62/17/587206217.db2.gz BBQIQUNJGKHNJQ-SNVBAGLBSA-N -1 3 240.303 1.229 20 30 BDEDHM CN(C(=O)c1cc([O-])cs1)C1(C#N)CCC1 ZINC000823437933 587221744 /nfs/dbraw/zinc/22/17/44/587221744.db2.gz DJGZQDSCFRPDHM-UHFFFAOYSA-N -1 3 236.296 1.972 20 30 BDEDHM C#CCN(CC)C[C@H]1CCCN(C(=O)[O-])C1 ZINC000823450435 587222933 /nfs/dbraw/zinc/22/29/33/587222933.db2.gz BOYCREPSPKQCNH-LLVKDONJSA-N -1 3 224.304 1.332 20 30 BDEDHM C#CCCCOc1cccc(-c2nnn[n-]2)c1 ZINC000823841580 587242177 /nfs/dbraw/zinc/24/21/77/587242177.db2.gz PXGPGIXDXJAHPE-UHFFFAOYSA-N -1 3 228.255 1.659 20 30 BDEDHM C#CCCCOc1cccc(-c2nn[n-]n2)c1 ZINC000823841580 587242179 /nfs/dbraw/zinc/24/21/79/587242179.db2.gz PXGPGIXDXJAHPE-UHFFFAOYSA-N -1 3 228.255 1.659 20 30 BDEDHM C=CC[C@@H](C)Nc1nccc(C)c1-c1nnn[n-]1 ZINC000823888113 587245452 /nfs/dbraw/zinc/24/54/52/587245452.db2.gz FZQLGOXPNGPTNI-SECBINFHSA-N -1 3 244.302 1.947 20 30 BDEDHM C=CC[C@@H](C)Nc1nccc(C)c1-c1nn[n-]n1 ZINC000823888113 587245453 /nfs/dbraw/zinc/24/54/53/587245453.db2.gz FZQLGOXPNGPTNI-SECBINFHSA-N -1 3 244.302 1.947 20 30 BDEDHM C=CCNc1cc(-c2nnn[n-]2)ccc1NCC ZINC000823925145 587246076 /nfs/dbraw/zinc/24/60/76/587246076.db2.gz FTDOVOXQXIMMHS-UHFFFAOYSA-N -1 3 244.302 1.896 20 30 BDEDHM C=CCNc1cc(-c2nn[n-]n2)ccc1NCC ZINC000823925145 587246077 /nfs/dbraw/zinc/24/60/77/587246077.db2.gz FTDOVOXQXIMMHS-UHFFFAOYSA-N -1 3 244.302 1.896 20 30 BDEDHM C[C@@H](C(=O)N[O-])N(C(=O)OC(C)(C)C)C1CC1 ZINC000824214886 587260557 /nfs/dbraw/zinc/26/05/57/587260557.db2.gz ITZHBEBGEXUERQ-ZETCQYMHSA-N -1 3 244.291 1.280 20 30 BDEDHM C=C[C@H](C)ON=C([O-])Nc1c(C)cnn1C ZINC000824421474 587269830 /nfs/dbraw/zinc/26/98/30/587269830.db2.gz HBFFHRZCZJKKMO-QMMMGPOBSA-N -1 3 224.264 1.356 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)Nc1c(C)cnn1C ZINC000824421474 587269832 /nfs/dbraw/zinc/26/98/32/587269832.db2.gz HBFFHRZCZJKKMO-QMMMGPOBSA-N -1 3 224.264 1.356 20 30 BDEDHM CC(C[C@H]1CCCN1C(=O)[O-])=Nn1cnnc1 ZINC000824768333 587286374 /nfs/dbraw/zinc/28/63/74/587286374.db2.gz NTXGVNCLMKXULG-SECBINFHSA-N -1 3 237.263 1.035 20 30 BDEDHM CC[C@@H](C#N)NC(=O)c1cc([O-])cs1 ZINC000825051340 587300337 /nfs/dbraw/zinc/30/03/37/587300337.db2.gz ZTCQROJNIQMHTB-LURJTMIESA-N -1 3 210.258 1.486 20 30 BDEDHM C=CCON=C([O-])Nc1ccc2c(c1)CCOC2 ZINC000825226836 587310362 /nfs/dbraw/zinc/31/03/62/587310362.db2.gz INEIBYMOJMSYCP-UHFFFAOYSA-N -1 3 248.282 1.998 20 30 BDEDHM C=CCO[N-]C(=O)Nc1ccc2c(c1)CCOC2 ZINC000825226836 587310363 /nfs/dbraw/zinc/31/03/63/587310363.db2.gz INEIBYMOJMSYCP-UHFFFAOYSA-N -1 3 248.282 1.998 20 30 BDEDHM C=CCCO[N-]C(=O)[C@@H]1CCCN1C(C)C ZINC000825556977 587324973 /nfs/dbraw/zinc/32/49/73/587324973.db2.gz SRJXGAGSQIMYEC-NSHDSACASA-N -1 3 226.320 1.483 20 30 BDEDHM C[C@@H](c1ccc(C#N)cc1)N(C)CCNC(=O)[O-] ZINC000825624533 587327623 /nfs/dbraw/zinc/32/76/23/587327623.db2.gz XRLKEFVOQWNLIH-JTQLQIEISA-N -1 3 247.298 1.819 20 30 BDEDHM CC(C#N)C(=O)NCCCCCCCC(=O)[O-] ZINC000825966970 587347316 /nfs/dbraw/zinc/34/73/16/587347316.db2.gz PLBLTEIRSLIFHD-JTQLQIEISA-N -1 3 240.303 1.687 20 30 BDEDHM C=C(C)CON=C([O-])Nc1nn(C)cc1C ZINC000826024335 587348652 /nfs/dbraw/zinc/34/86/52/587348652.db2.gz ZFFAAVBMYZYIQA-UHFFFAOYSA-N -1 3 224.264 1.358 20 30 BDEDHM C=C(C)CO[N-]C(=O)Nc1nn(C)cc1C ZINC000826024335 587348653 /nfs/dbraw/zinc/34/86/53/587348653.db2.gz ZFFAAVBMYZYIQA-UHFFFAOYSA-N -1 3 224.264 1.358 20 30 BDEDHM N#CCC1CN(Cc2cccc(F)c2[O-])C1 ZINC000826990604 587367419 /nfs/dbraw/zinc/36/74/19/587367419.db2.gz JTTCKSNHRNAMLO-UHFFFAOYSA-N -1 3 220.247 1.877 20 30 BDEDHM CCCCC[C@H](NC(=O)C(C)C#N)C(=O)[O-] ZINC000829311773 587492197 /nfs/dbraw/zinc/49/21/97/587492197.db2.gz LMXYRYDTUXZMQF-BDAKNGLRSA-N -1 3 226.276 1.296 20 30 BDEDHM C=CC(C)(C)C(=O)Nc1nnc(OCC)[n-]1 ZINC000830403482 587550039 /nfs/dbraw/zinc/55/00/39/587550039.db2.gz HKCKJUNRSDFVIK-UHFFFAOYSA-N -1 3 224.264 1.354 20 30 BDEDHM C=CC(C)(C)C(=O)Nc1n[n-]c(OCC)n1 ZINC000830403482 587550041 /nfs/dbraw/zinc/55/00/41/587550041.db2.gz HKCKJUNRSDFVIK-UHFFFAOYSA-N -1 3 224.264 1.354 20 30 BDEDHM C=CC(C)(C)C(=O)Nc1nc(OCC)n[n-]1 ZINC000830403482 587550043 /nfs/dbraw/zinc/55/00/43/587550043.db2.gz HKCKJUNRSDFVIK-UHFFFAOYSA-N -1 3 224.264 1.354 20 30 BDEDHM CCC(F)(F)C(=O)[N-]C1(C#N)CCSCC1 ZINC000831198943 587591422 /nfs/dbraw/zinc/59/14/22/587591422.db2.gz LZGFFRITWNZIAO-UHFFFAOYSA-N -1 3 248.298 1.937 20 30 BDEDHM C[C@]1(C#N)CCCN([C@@H](C(=O)[O-])C2CC2)C1 ZINC000833550497 587719024 /nfs/dbraw/zinc/71/90/24/587719024.db2.gz AENOSQBIEGOKSP-ZYHUDNBSSA-N -1 3 222.288 1.475 20 30 BDEDHM C[C@]1(C(=O)[O-])CCN(Cc2ccc(C#N)o2)C1 ZINC000833553458 587719522 /nfs/dbraw/zinc/71/95/22/587719522.db2.gz FKIVKZCCIMHFSZ-LBPRGKRZSA-N -1 3 234.255 1.448 20 30 BDEDHM C=CCN(C1CC1)[C@@H]1CCN(C(=O)[O-])C1 ZINC000833787936 587730153 /nfs/dbraw/zinc/73/01/53/587730153.db2.gz ILHGIIMNBWETQD-SNVBAGLBSA-N -1 3 210.277 1.389 20 30 BDEDHM C[C@@H]1[C@@H](C)N(C(=O)[O-])CCN1CCCCC#N ZINC000833825249 587734418 /nfs/dbraw/zinc/73/44/18/587734418.db2.gz AMQXRYQTYMFVPC-GHMZBOCLSA-N -1 3 239.319 1.753 20 30 BDEDHM Cc1cc(=O)[n-]c(NNC=C2CC2(F)F)n1 ZINC000834912840 587770172 /nfs/dbraw/zinc/77/01/72/587770172.db2.gz UDOPPZDSKQYSCP-ZCFIWIBFSA-N -1 3 228.202 1.544 20 30 BDEDHM CO[C@@H]1CC(=NN=c2cc[n-]n2C)C12CCC2 ZINC000834968707 587773910 /nfs/dbraw/zinc/77/39/10/587773910.db2.gz GXBBXDBFGDWMOG-SNVBAGLBSA-N -1 3 234.303 1.199 20 30 BDEDHM CC1(C)OCC[C@@H]1NN=Cc1ccc([O-])cn1 ZINC000835017613 587778723 /nfs/dbraw/zinc/77/87/23/587778723.db2.gz WXKYVJCURGKGEY-NSHDSACASA-N -1 3 235.287 1.278 20 30 BDEDHM C=CCO[N-]C(=O)CCc1cccc(OC)c1 ZINC000837042683 587848775 /nfs/dbraw/zinc/84/87/75/587848775.db2.gz COFVKQHDGFHNOW-UHFFFAOYSA-N -1 3 235.283 1.862 20 30 BDEDHM C=CCO[N-]C(=O)CCOCc1ccccc1 ZINC000837044740 587849250 /nfs/dbraw/zinc/84/92/50/587849250.db2.gz RZILKMSKXOGIPD-UHFFFAOYSA-N -1 3 235.283 1.827 20 30 BDEDHM C=CCO[N-]C(=O)CCc1ccccc1F ZINC000837043601 587849278 /nfs/dbraw/zinc/84/92/78/587849278.db2.gz CDVXVEYRYBUNFZ-UHFFFAOYSA-N -1 3 223.247 1.992 20 30 BDEDHM C=CCO[N-]C(=O)C[C@@H](C)c1cccnc1 ZINC000837047416 587850550 /nfs/dbraw/zinc/85/05/50/587850550.db2.gz FGGKWLUWTHKVHF-SNVBAGLBSA-N -1 3 220.272 1.809 20 30 BDEDHM C=CCO[N-]C(=O)CN1[C@H](C)CC[C@@H]1C ZINC000837048869 587851589 /nfs/dbraw/zinc/85/15/89/587851589.db2.gz ZPACQBJFDIUMPT-AOOOYVTPSA-N -1 3 212.293 1.093 20 30 BDEDHM C=CCO[N-]C(=O)Cc1cc(C)ccc1F ZINC000837049158 587851736 /nfs/dbraw/zinc/85/17/36/587851736.db2.gz BAVVJUILCUCDRZ-UHFFFAOYSA-N -1 3 223.247 1.910 20 30 BDEDHM C=CCO[N-]C(=O)C[C@@H]1CCC(=O)[C@H]1C ZINC000837049770 587851966 /nfs/dbraw/zinc/85/19/66/587851966.db2.gz QQXANUAAHABLMW-IUCAKERBSA-N -1 3 211.261 1.226 20 30 BDEDHM CC(C)(C)C#CC(=O)[N-]C1=NCCS1 ZINC000837318286 587865747 /nfs/dbraw/zinc/86/57/47/587865747.db2.gz YFMXHVBWHDUZRU-UHFFFAOYSA-N -1 3 210.302 1.255 20 30 BDEDHM CC(F)(F)C/N=C/c1ccc(O)c([O-])c1O ZINC000840708045 587917121 /nfs/dbraw/zinc/91/71/21/587917121.db2.gz ZPWUTZPWJDEVLZ-YIXHJXPBSA-N -1 3 231.198 1.878 20 30 BDEDHM C[C@H](O)CN(C)N=Cc1c([O-])cccc1Cl ZINC000841649956 587967294 /nfs/dbraw/zinc/96/72/94/587967294.db2.gz GICFOEODRBBQBW-QMMMGPOBSA-N -1 3 242.706 1.692 20 30 BDEDHM COc1ccc(C=NN(C)C[C@H](C)O)c([O-])c1 ZINC000841652381 587967584 /nfs/dbraw/zinc/96/75/84/587967584.db2.gz DPVMOGOJDWXPHF-VIFPVBQESA-N -1 3 238.287 1.047 20 30 BDEDHM [O-]c1ccc(C=NN2CCC[C@@H]2CO)cc1F ZINC000841662998 587971031 /nfs/dbraw/zinc/97/10/31/587971031.db2.gz XQIDCBUPNMFIHW-SNVBAGLBSA-N -1 3 238.262 1.322 20 30 BDEDHM O=c1nc(C=N[O-])ccn1CC1=CCCC1 ZINC000842648382 588048686 /nfs/dbraw/zinc/04/86/86/588048686.db2.gz RVWAPWKZCINRAU-UHFFFAOYSA-N -1 3 219.244 1.162 20 30 BDEDHM C#CCCCc1nc(-c2cc(=O)[n-]cn2)no1 ZINC000843025999 588075576 /nfs/dbraw/zinc/07/55/76/588075576.db2.gz GPWQROSXLUGFMO-UHFFFAOYSA-N -1 3 230.227 1.188 20 30 BDEDHM NC(=O)[C@H]1C[C@@H](/N=C\c2ccccc2[O-])C1 ZINC000844269698 588178508 /nfs/dbraw/zinc/17/85/08/588178508.db2.gz CURXHUBFPRYWKB-WLCJOOIUSA-N -1 3 218.256 1.075 20 30 BDEDHM C=C[C@H](C)ON=C([O-])Nc1nnc(CC)s1 ZINC000844485482 588199434 /nfs/dbraw/zinc/19/94/34/588199434.db2.gz DNPHMIIABDHSCK-LURJTMIESA-N -1 3 242.304 1.728 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)Nc1nnc(CC)s1 ZINC000844485482 588199435 /nfs/dbraw/zinc/19/94/35/588199435.db2.gz DNPHMIIABDHSCK-LURJTMIESA-N -1 3 242.304 1.728 20 30 BDEDHM C=C(C)CON=C([O-])Nc1ccn(CCC#N)n1 ZINC000844539719 588201101 /nfs/dbraw/zinc/20/11/01/588201101.db2.gz ATZLSDPQUUIIKO-UHFFFAOYSA-N -1 3 249.274 1.426 20 30 BDEDHM C=C(C)CO[N-]C(=O)Nc1ccn(CCC#N)n1 ZINC000844539719 588201102 /nfs/dbraw/zinc/20/11/02/588201102.db2.gz ATZLSDPQUUIIKO-UHFFFAOYSA-N -1 3 249.274 1.426 20 30 BDEDHM [O-]c1ccc(C=NOC[C@H]2CCOC2)c(F)c1 ZINC000844591832 588206221 /nfs/dbraw/zinc/20/62/21/588206221.db2.gz VFWGJJMWGFHLGO-VIFPVBQESA-N -1 3 239.246 1.918 20 30 BDEDHM C=C(C)CON=C([O-])Nc1c(C)nn(C)c1C ZINC000844601227 588207517 /nfs/dbraw/zinc/20/75/17/588207517.db2.gz LMFPHIQECDXWIW-UHFFFAOYSA-N -1 3 238.291 1.666 20 30 BDEDHM C=C(C)CO[N-]C(=O)Nc1c(C)nn(C)c1C ZINC000844601227 588207518 /nfs/dbraw/zinc/20/75/18/588207518.db2.gz LMFPHIQECDXWIW-UHFFFAOYSA-N -1 3 238.291 1.666 20 30 BDEDHM C=C[C@H](C)ON=C([O-])Nc1cnn(C(F)F)c1 ZINC000844603982 588207921 /nfs/dbraw/zinc/20/79/21/588207921.db2.gz MIHAIMVGDCUBBW-LURJTMIESA-N -1 3 246.217 1.906 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)Nc1cnn(C(F)F)c1 ZINC000844603982 588207922 /nfs/dbraw/zinc/20/79/22/588207922.db2.gz MIHAIMVGDCUBBW-LURJTMIESA-N -1 3 246.217 1.906 20 30 BDEDHM C=C[C@H](C)ON=C([O-])Nc1cc(OC)n(C)n1 ZINC000844634971 588212272 /nfs/dbraw/zinc/21/22/72/588212272.db2.gz ZEFRLBKKLLGFMZ-ZETCQYMHSA-N -1 3 240.263 1.056 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)Nc1cc(OC)n(C)n1 ZINC000844634971 588212274 /nfs/dbraw/zinc/21/22/74/588212274.db2.gz ZEFRLBKKLLGFMZ-ZETCQYMHSA-N -1 3 240.263 1.056 20 30 BDEDHM C=C(C)CO[N-]C(=O)C[C@@H](C)n1ccnc1 ZINC000846532011 588270237 /nfs/dbraw/zinc/27/02/37/588270237.db2.gz KZWOBBCEOOPHJQ-SNVBAGLBSA-N -1 3 223.276 1.458 20 30 BDEDHM C=C(C)CO[N-]C(=O)CN(C)[C@@H]1CCSC1 ZINC000846536702 588271788 /nfs/dbraw/zinc/27/17/88/588271788.db2.gz XGTHMHBDQLDMFP-SNVBAGLBSA-N -1 3 244.360 1.048 20 30 BDEDHM C=C(C)CO[N-]C(=O)C[C@H](C)COC ZINC000846536611 588271895 /nfs/dbraw/zinc/27/18/95/588271895.db2.gz SICVOBJHULRUNR-VIFPVBQESA-N -1 3 201.266 1.283 20 30 BDEDHM C=C(C)CO[N-]C(=O)[C@H]1CCCCN1CC ZINC000846539484 588272603 /nfs/dbraw/zinc/27/26/03/588272603.db2.gz IONOVEMPVHGBBP-LLVKDONJSA-N -1 3 226.320 1.485 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)[C@H](CC)N(CC)CC ZINC000846544571 588273425 /nfs/dbraw/zinc/27/34/25/588273425.db2.gz HNZNZRWBUANTKY-MNOVXSKESA-N -1 3 228.336 1.729 20 30 BDEDHM C=C[C@H](C)ONC(=O)c1cccc(C)c1[O-] ZINC000846544355 588273681 /nfs/dbraw/zinc/27/36/81/588273681.db2.gz QKXSTVWOXKUTQO-VIFPVBQESA-N -1 3 221.256 1.937 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)CCc1ccccc1O ZINC000846544698 588273694 /nfs/dbraw/zinc/27/36/94/588273694.db2.gz RWANHKXGLKZEIW-SNVBAGLBSA-N -1 3 235.283 1.947 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)CCc1ccoc1 ZINC000846546074 588274126 /nfs/dbraw/zinc/27/41/26/588274126.db2.gz LCGQIHPVYGIZMM-SECBINFHSA-N -1 3 209.245 1.835 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)CCCC(=O)NCCC ZINC000846546250 588274191 /nfs/dbraw/zinc/27/41/91/588274191.db2.gz UHQSJJUPTWDFSR-SNVBAGLBSA-N -1 3 242.319 1.305 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)CCOCC1CC1 ZINC000846548171 588274763 /nfs/dbraw/zinc/27/47/63/588274763.db2.gz RZCVVAPMTDULGA-SECBINFHSA-N -1 3 213.277 1.425 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)C[C@H](C)COC ZINC000846549513 588275210 /nfs/dbraw/zinc/27/52/10/588275210.db2.gz YMFMAVLWRMPNKP-IUCAKERBSA-N -1 3 201.266 1.281 20 30 BDEDHM C=C[C@H](C)ONC(=O)c1ccc(C)cc1[O-] ZINC000846550875 588275513 /nfs/dbraw/zinc/27/55/13/588275513.db2.gz VGIZQXFRUUXQNJ-VIFPVBQESA-N -1 3 221.256 1.937 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)CCc1ccccn1 ZINC000846551543 588275706 /nfs/dbraw/zinc/27/57/06/588275706.db2.gz UQDMXIVHLBFRDN-JTQLQIEISA-N -1 3 220.272 1.637 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)[C@@H]1CCn2c(C)ncc2C1 ZINC000846552613 588276155 /nfs/dbraw/zinc/27/61/55/588276155.db2.gz LMCGMMBIJIZUQN-GXSJLCMTSA-N -1 3 249.314 1.376 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)C[C@H]1CCCOC1 ZINC000846554080 588276515 /nfs/dbraw/zinc/27/65/15/588276515.db2.gz HIVGEMUMIVGTIF-VHSXEESVSA-N -1 3 213.277 1.425 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)CCc1cnccn1 ZINC000846554187 588276532 /nfs/dbraw/zinc/27/65/32/588276532.db2.gz IAIFMXCNPFRZSL-VIFPVBQESA-N -1 3 221.260 1.032 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)C1(C)CCC(=O)CC1 ZINC000846555011 588276780 /nfs/dbraw/zinc/27/67/80/588276780.db2.gz PWOWVBWGAJZZGW-VIFPVBQESA-N -1 3 225.288 1.758 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)Cc1cn2c(n1)CCCC2 ZINC000846554799 588277045 /nfs/dbraw/zinc/27/70/45/588277045.db2.gz IWCGOAPOLXPHNA-SNVBAGLBSA-N -1 3 249.314 1.384 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)C[C@@H](C)CC(=O)OC ZINC000846663619 588280610 /nfs/dbraw/zinc/28/06/10/588280610.db2.gz ZMWWQTQQEFYPIX-BDAKNGLRSA-N -1 3 229.276 1.198 20 30 BDEDHM C=CC(C)(C)C(=O)[N-]OC1CCN(C)CC1 ZINC000846651888 588280744 /nfs/dbraw/zinc/28/07/44/588280744.db2.gz ZKNFCDBLWLDNEE-UHFFFAOYSA-N -1 3 226.320 1.341 20 30 BDEDHM COc1ccccc1CO[N-]C(=O)[C@@H](C)CC#N ZINC000847178137 588308913 /nfs/dbraw/zinc/30/89/13/588308913.db2.gz PUHRAZIGRMRNIT-JTQLQIEISA-N -1 3 248.282 1.793 20 30 BDEDHM CCCC(C)(C)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000848130757 588359515 /nfs/dbraw/zinc/35/95/15/588359515.db2.gz QIVOUARNHOJVDH-SECBINFHSA-N -1 3 242.319 1.309 20 30 BDEDHM C=C(C)C[C@H](C)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000848133875 588359963 /nfs/dbraw/zinc/35/99/63/588359963.db2.gz JAVNHZKVTSAZGI-VHSXEESVSA-N -1 3 240.303 1.085 20 30 BDEDHM CC[C@H](C)CCC(=O)N[C@@H]1CCCN([O-])C1=O ZINC000848132437 588360010 /nfs/dbraw/zinc/36/00/10/588360010.db2.gz LHRSCBNFPKXJLR-VHSXEESVSA-N -1 3 242.319 1.309 20 30 BDEDHM CC(C)[C@@H](CO)O[N-]C(=O)CCCCC#N ZINC000848197258 588365263 /nfs/dbraw/zinc/36/52/63/588365263.db2.gz WUJMUWBJCVYEDS-SNVBAGLBSA-N -1 3 228.292 1.135 20 30 BDEDHM O=C(CCCCC(=O)c1ccccc1)N[O-] ZINC000013474397 589138155 /nfs/dbraw/zinc/13/81/55/589138155.db2.gz XCXZDISEAMNYJL-UHFFFAOYSA-N -1 3 221.256 1.935 20 30 in-vivo BDEDHM C#CCO[N-]C(=O)[C@@H]1C[C@H]1c1ccsc1 ZINC000862184435 589193883 /nfs/dbraw/zinc/19/38/83/589193883.db2.gz PUMHBMJVUAVBCB-VHSXEESVSA-N -1 3 221.281 1.533 20 30 BDEDHM CC(=NNC1=NCC(=O)[N-]1)c1cc(C)cc(C)c1 ZINC000863174815 589267730 /nfs/dbraw/zinc/26/77/30/589267730.db2.gz DGCLVQYJRUZVFH-UHFFFAOYSA-N -1 3 244.298 1.103 20 30 BDEDHM O=C1CN=C(NN=C2CCCC23CCCCC3)[N-]1 ZINC000863177902 589268539 /nfs/dbraw/zinc/26/85/39/589268539.db2.gz ZABDYARBAQHENF-UHFFFAOYSA-N -1 3 248.330 1.552 20 30 BDEDHM O=C(N[O-])[C@@H]1CC[C@H]1c1ccc(F)cc1 ZINC000863856961 589323233 /nfs/dbraw/zinc/32/32/33/589323233.db2.gz VFXVLGNMIJQXDC-VHSXEESVSA-N -1 3 209.220 1.825 20 30 BDEDHM Cc1ccc(C=NN2CCN(C)CC2)c([O-])c1 ZINC000864170488 589346535 /nfs/dbraw/zinc/34/65/35/589346535.db2.gz OGQQOLHRUVLKGO-UHFFFAOYSA-N -1 3 233.315 1.282 20 30 BDEDHM CCNN=Cc1ccc(OCC)cc1[O-] ZINC000866602054 589503796 /nfs/dbraw/zinc/50/37/96/589503796.db2.gz ZOPHRQHRYJXTGW-UHFFFAOYSA-N -1 3 208.261 1.734 20 30 BDEDHM C#CCCOC(=O)c1cn[n-]c1[C@H]1CCCO1 ZINC000869900028 589637165 /nfs/dbraw/zinc/63/71/65/589637165.db2.gz YAJFKCMVFNAOSQ-SNVBAGLBSA-N -1 3 234.255 1.441 20 30 BDEDHM C#CCCOC(=O)c1c[n-]nc1[C@H]1CCCO1 ZINC000869900028 589637166 /nfs/dbraw/zinc/63/71/66/589637166.db2.gz YAJFKCMVFNAOSQ-SNVBAGLBSA-N -1 3 234.255 1.441 20 30 BDEDHM C[C@H](C#N)COC(=O)c1cn[n-]c1-c1ccco1 ZINC000870247361 589652428 /nfs/dbraw/zinc/65/24/28/589652428.db2.gz ICDWSFLOWICDFX-MRVPVSSYSA-N -1 3 245.238 1.986 20 30 BDEDHM C[C@H](C#N)COC(=O)c1c[n-]nc1-c1ccco1 ZINC000870247361 589652430 /nfs/dbraw/zinc/65/24/30/589652430.db2.gz ICDWSFLOWICDFX-MRVPVSSYSA-N -1 3 245.238 1.986 20 30 BDEDHM C=C(C)C[C@@H]([N-]C(=O)C(C)(F)F)C(=O)OC ZINC000870546266 589673025 /nfs/dbraw/zinc/67/30/25/589673025.db2.gz SYWDDDRRMNCRCR-SSDOTTSWSA-N -1 3 235.230 1.266 20 30 BDEDHM COCCCC(=O)[N-]Oc1cccc(C#N)c1 ZINC000870692607 589684668 /nfs/dbraw/zinc/68/46/68/589684668.db2.gz HYUNDYRCTYMPEU-UHFFFAOYSA-N -1 3 234.255 1.395 20 30 BDEDHM CSCCC(=O)[N-]Oc1cccc(C#N)c1 ZINC000870693472 589684966 /nfs/dbraw/zinc/68/49/66/589684966.db2.gz IWKSTIGKEHQWDE-UHFFFAOYSA-N -1 3 236.296 1.721 20 30 BDEDHM COCCON=C(C)c1cc([O-])ccc1F ZINC000872355239 589916746 /nfs/dbraw/zinc/91/67/46/589916746.db2.gz GRJKLJPMQZSLMY-UHFFFAOYSA-N -1 3 227.235 1.918 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CCOC(C)(C)C1 ZINC000872366996 589922160 /nfs/dbraw/zinc/92/21/60/589922160.db2.gz NIODFQIYTDOFGM-UHFFFAOYSA-N -1 3 222.292 1.199 20 30 BDEDHM Cc1ccc(C=NN(C)C[C@H](C)O)c([O-])c1 ZINC000872381219 589928117 /nfs/dbraw/zinc/92/81/17/589928117.db2.gz JVQPPWHJJQYGCF-JTQLQIEISA-N -1 3 222.288 1.347 20 30 BDEDHM C=C1CCN(c2cc(Cl)n[n-]c2=O)CC1 ZINC000872448663 589940445 /nfs/dbraw/zinc/94/04/45/589940445.db2.gz URGQHKNKROPQOL-UHFFFAOYSA-N -1 3 225.679 1.992 20 30 BDEDHM N#Cc1ccc(CN2CCCC[C@@H]2CC(=O)[O-])o1 ZINC000873643019 590066557 /nfs/dbraw/zinc/06/65/57/590066557.db2.gz DEHKIPHJEXCADE-SNVBAGLBSA-N -1 3 248.282 1.980 20 30 BDEDHM CCN(C[C@H](C)C#N)C(=O)c1cccc(O)c1[O-] ZINC000126126654 590234829 /nfs/dbraw/zinc/23/48/29/590234829.db2.gz OTRLZBGMQYHANF-SECBINFHSA-N -1 3 248.282 1.720 20 30 BDEDHM CN(CC#N)Cc1nnc(-c2ccccc2[O-])o1 ZINC000878043310 590479342 /nfs/dbraw/zinc/47/93/42/590479342.db2.gz UKRQNIKUDAAVAQ-UHFFFAOYSA-N -1 3 244.254 1.398 20 30 BDEDHM O=C(N[O-])[C@H](Cc1cccnc1)C1CCCC1 ZINC000878093052 590490820 /nfs/dbraw/zinc/49/08/20/590490820.db2.gz BWONSUHCDUBQSW-GFCCVEGCSA-N -1 3 234.299 1.936 20 30 BDEDHM CC(C)(C(=O)N[O-])c1cccc(C(F)(F)F)n1 ZINC000878093915 590491509 /nfs/dbraw/zinc/49/15/09/590491509.db2.gz LGLAJSBKQGCCCA-UHFFFAOYSA-N -1 3 248.204 1.883 20 30 BDEDHM C=C[C@@](C)(O)CC(=O)Nc1cccc2n[n-]nc21 ZINC000880196382 590956440 /nfs/dbraw/zinc/95/64/40/590956440.db2.gz OLLAADSEXJIZNV-GFCCVEGCSA-N -1 3 246.270 1.224 20 30 BDEDHM C=CCCC(=O)NCc1cc(=O)[n-]c(=S)[nH]1 ZINC000880516804 591083607 /nfs/dbraw/zinc/08/36/07/591083607.db2.gz ZFCQIWPHSOYRQI-UHFFFAOYSA-N -1 3 239.300 1.053 20 30 BDEDHM N#Cc1cc(NC(=O)[N-]OCC2CCC2)ccn1 ZINC000880536361 591086375 /nfs/dbraw/zinc/08/63/75/591086375.db2.gz HVXYAHNPQJDOKH-UHFFFAOYSA-N -1 3 246.270 1.806 20 30 BDEDHM CC#CCOC(=O)c1cccc2nn[n-]c21 ZINC000800205458 591839599 /nfs/dbraw/zinc/83/95/99/591839599.db2.gz INURRDFOKUSFQX-UHFFFAOYSA-N -1 3 215.212 1.138 20 30 BDEDHM CC#CCOC(=O)c1cccc2[n-]nnc21 ZINC000800205458 591839601 /nfs/dbraw/zinc/83/96/01/591839601.db2.gz INURRDFOKUSFQX-UHFFFAOYSA-N -1 3 215.212 1.138 20 30 BDEDHM CC#CCOC(=O)c1cccc2n[n-]nc21 ZINC000800205458 591839602 /nfs/dbraw/zinc/83/96/02/591839602.db2.gz INURRDFOKUSFQX-UHFFFAOYSA-N -1 3 215.212 1.138 20 30 BDEDHM C#CCCCC[N-]S(=O)(=O)c1ccccn1 ZINC000133603251 591842556 /nfs/dbraw/zinc/84/25/56/591842556.db2.gz OLAIUFCCMCGGFJ-UHFFFAOYSA-N -1 3 238.312 1.163 20 30 BDEDHM N#Cc1ccc(CNCCC(=O)[O-])s1 ZINC000135561694 592018085 /nfs/dbraw/zinc/01/80/85/592018085.db2.gz YZKMPNBVEVWEQE-UHFFFAOYSA-N -1 3 210.258 1.184 20 30 BDEDHM CCC(C#N)(CC)C(=O)NCc1cncc([O-])c1 ZINC000886272751 592192760 /nfs/dbraw/zinc/19/27/60/592192760.db2.gz AXWJXTWRDGBSMQ-UHFFFAOYSA-N -1 3 247.298 1.733 20 30 BDEDHM C#CCCCCCC(=O)NCc1cncc([O-])c1 ZINC000886276290 592196743 /nfs/dbraw/zinc/19/67/43/592196743.db2.gz CNGVLWMDLCXUFU-UHFFFAOYSA-N -1 3 246.310 1.987 20 30 BDEDHM C[C@H](CC#N)C(=O)[N-]OCCOc1ccccc1 ZINC000889443633 592611591 /nfs/dbraw/zinc/61/15/91/592611591.db2.gz NAJRTRULWLEYSH-LLVKDONJSA-N -1 3 248.282 1.663 20 30 BDEDHM N#CC1(CN2CCCC[C@@H]2C(=O)[O-])CC1 ZINC000691546695 598186724 /nfs/dbraw/zinc/18/67/24/598186724.db2.gz YIYQKVMSGBKLOY-SECBINFHSA-N -1 3 208.261 1.229 20 30 BDEDHM C#CCN1CCCC[C@H]1[C@H](C)NC(=O)[O-] ZINC000738462348 602265749 /nfs/dbraw/zinc/26/57/49/602265749.db2.gz ZBFJRIHSZZUAAB-UWVGGRQHSA-N -1 3 210.277 1.130 20 30 BDEDHM CCN(CCNCc1cccc(C#N)c1)C(=O)[O-] ZINC000739434427 602311845 /nfs/dbraw/zinc/31/18/45/602311845.db2.gz PACQVMCKSMXAQA-UHFFFAOYSA-N -1 3 247.298 1.648 20 30 BDEDHM C[C@@H]1CN(CCCCC#N)C[C@@H](C)N1C(=O)[O-] ZINC000739181439 602836024 /nfs/dbraw/zinc/83/60/24/602836024.db2.gz JICADHFESFNFKF-GHMZBOCLSA-N -1 3 239.319 1.753 20 30 BDEDHM CC#CCN1CCC[C@H](CN(C)C(=O)[O-])C1 ZINC000738502470 603331097 /nfs/dbraw/zinc/33/10/97/603331097.db2.gz DYGBGZLGWGXWAE-LLVKDONJSA-N -1 3 224.304 1.332 20 30 BDEDHM C=C(C)CN1CCC[C@H]1c1ncc(OC)c(=O)[n-]1 ZINC000934276273 631757618 /nfs/dbraw/zinc/75/76/18/631757618.db2.gz SVAQVFGXIGKRHJ-JTQLQIEISA-N -1 3 249.314 1.904 20 30 BDEDHM N#C[C@H]1CCCN(C(=O)c2ccc(O)cc2[O-])C1 ZINC000236556798 632980413 /nfs/dbraw/zinc/98/04/13/632980413.db2.gz GWJSUTAXWHXCBJ-SECBINFHSA-N -1 3 246.266 1.474 20 30 BDEDHM CCCCN([O-])C(=O)c1noc2c1COCC2 ZINC000904215694 637391900 /nfs/dbraw/zinc/39/19/00/637391900.db2.gz KSRGGGHBMURAOV-UHFFFAOYSA-N -1 3 240.259 1.379 20 30 BDEDHM C=CCC(F)(F)C(=O)[N-]c1nnnn1C1CC1 ZINC000905847754 637961665 /nfs/dbraw/zinc/96/16/65/637961665.db2.gz NIYQHRMPRUPVKS-UHFFFAOYSA-N -1 3 243.217 1.158 20 30 BDEDHM C=C(Cl)CN1C[C@@H](C)[C@H](CC(=O)[O-])C1 ZINC000722627851 711456371 /nfs/dbraw/zinc/45/63/71/711456371.db2.gz PWSCYEVMZMWNBD-VXNVDRBHSA-N -1 3 217.696 1.782 20 30 BDEDHM CC(C)C#CC(=O)N1CC[C@H](c2cc(=O)[nH][n-]2)C1 ZINC000911855333 639859722 /nfs/dbraw/zinc/85/97/22/639859722.db2.gz QXJAKVMLNINBOT-JTQLQIEISA-N -1 3 247.298 1.091 20 30 BDEDHM C=C[C@H](CC)CC(=O)[N-]OCCOCC ZINC000935453841 641411339 /nfs/dbraw/zinc/41/13/39/641411339.db2.gz JAAKPXOWYWDJSY-SNVBAGLBSA-N -1 3 215.293 1.673 20 30 BDEDHM CCON=C1C(=O)Nc2cc([O-])ccc21 ZINC000915958201 641888117 /nfs/dbraw/zinc/88/81/17/641888117.db2.gz RJHLNYMKOFKRFQ-UHFFFAOYSA-N -1 3 206.201 1.085 20 30 BDEDHM CCCCNN=C1c2ccc([O-])cc2NC1=O ZINC000915969537 641889624 /nfs/dbraw/zinc/88/96/24/641889624.db2.gz LWGKXKAIUQZTFW-UHFFFAOYSA-N -1 3 233.271 1.438 20 30 BDEDHM C(=[NH+][N-]c1ncnc2[n-]cnc21)c1ccccc1 ZINC000917554938 642086371 /nfs/dbraw/zinc/08/63/71/642086371.db2.gz MJCVXPOOUPXZQT-UHFFFAOYSA-N -1 3 238.254 1.799 20 30 BDEDHM CCC[C@H](C#N)[N-]C(=O)C(F)(F)C1(O)CCC1 ZINC000305731581 642684193 /nfs/dbraw/zinc/68/41/93/642684193.db2.gz NRAMDMKJAJPDLX-MRVPVSSYSA-N -1 3 246.257 1.345 20 30 BDEDHM C#CCC[N-]S(=O)(=O)c1cccnc1Cl ZINC000069791028 642913877 /nfs/dbraw/zinc/91/38/77/642913877.db2.gz HOPNYHUFIIYZAR-UHFFFAOYSA-N -1 3 244.703 1.037 20 30 BDEDHM CCC(CC)NN=C1c2ccc([O-])cc2NC1=O ZINC000734365019 643496518 /nfs/dbraw/zinc/49/65/18/643496518.db2.gz PNVVNSIGPDNYGL-UHFFFAOYSA-N -1 3 247.298 1.827 20 30 BDEDHM CC[C@@H](O)CNN=Cc1c([O-])cccc1Cl ZINC000811655055 644918959 /nfs/dbraw/zinc/91/89/59/644918959.db2.gz DHXDOAMKXGMTBN-MRVPVSSYSA-N -1 3 242.706 1.740 20 30 BDEDHM C#C[C@H]1CCCN([C@@H](C)c2nc(C)cc(=O)[n-]2)C1 ZINC000847017990 645416164 /nfs/dbraw/zinc/41/61/64/645416164.db2.gz GQUGNXWSRFCSAW-RYUDHWBXSA-N -1 3 245.326 1.897 20 30 BDEDHM C=CC[C@@H](C)N1CCO[C@@H](CC(=O)[O-])C1 ZINC000715042783 712504755 /nfs/dbraw/zinc/50/47/55/712504755.db2.gz GKLSRLSHGXSGAG-ZJUUUORDSA-N -1 3 213.277 1.127 20 30 BDEDHM O=C1[C@H](NCc2cccc(F)c2)CCCN1[O-] ZINC000895166862 711778429 /nfs/dbraw/zinc/77/84/29/711778429.db2.gz UFXVUWSXERMQQW-LLVKDONJSA-N -1 3 238.262 1.296 20 30 BDEDHM C#CCCNC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000700610144 712000601 /nfs/dbraw/zinc/00/06/01/712000601.db2.gz HFPYUBVHOGWPAP-UHFFFAOYSA-N -1 3 240.262 1.281 20 30 BDEDHM CCc1noc(C)c1C(C)=NN=c1cc[n-]n1C ZINC000774411365 712376024 /nfs/dbraw/zinc/37/60/24/712376024.db2.gz JZPKSVPOQIHDOB-UHFFFAOYSA-N -1 3 247.302 1.537 20 30 BDEDHM C=CCS(=O)(=O)[N-]c1ccc(C)cn1 ZINC000711004600 957032565 /nfs/dbraw/zinc/03/25/65/957032565.db2.gz YVIWPUIWHKVNEC-UHFFFAOYSA-N -1 3 212.274 1.318 20 30 BDEDHM C=CCN1CC[C@@](C(=O)[O-])(C(F)(F)F)C1 ZINC000082557268 957793986 /nfs/dbraw/zinc/79/39/86/957793986.db2.gz QMCHECKJYIYSGI-MRVPVSSYSA-N -1 3 223.194 1.511 20 30 BDEDHM C=CC(C=C)Oc1nc(C)[n-]c(=O)c1C ZINC001229684320 976943301 /nfs/dbraw/zinc/94/33/01/976943301.db2.gz ABKKIUJLLXGYPP-UHFFFAOYSA-N -1 3 206.245 1.918 20 30 BDEDHM C=CCOC(=O)Nc1nc(C)ccc1[O-] ZINC001194286591 981684174 /nfs/dbraw/zinc/68/41/74/981684174.db2.gz ABWHJOYRIWEROO-UHFFFAOYSA-N -1 3 208.217 1.830 20 30 BDEDHM C=CCO[N-]C(=O)Cc1ccc(O)cc1C ZINC001349920586 981816158 /nfs/dbraw/zinc/81/61/58/981816158.db2.gz XDPAASYKJPWIPC-UHFFFAOYSA-N -1 3 221.256 1.477 20 30 BDEDHM C#CCC[N-]S(=O)(=O)c1cccc(Cl)n1 ZINC001198254544 982683357 /nfs/dbraw/zinc/68/33/57/982683357.db2.gz ILFDBXOTOSZKKF-UHFFFAOYSA-N -1 3 244.703 1.037 20 30 BDEDHM C=C(C(=O)NCc1ncccc1[O-])C(F)(F)F ZINC001144212937 972681947 /nfs/dbraw/zinc/68/19/47/972681947.db2.gz AOWPUBQZIDPTIJ-UHFFFAOYSA-N -1 3 246.188 1.522 20 30 BDEDHM COc1ncc(Nc2ncccc2C#N)cc1[O-] ZINC001216205821 970985679 /nfs/dbraw/zinc/98/56/79/970985679.db2.gz XUHYEDUGGHFVGS-UHFFFAOYSA-N -1 3 242.238 1.806 20 30 BDEDHM C#CCO[N-]C(=O)CCCC(F)(F)F ZINC000812781581 971530007 /nfs/dbraw/zinc/53/00/07/971530007.db2.gz ATUBVOPEWDTDHW-UHFFFAOYSA-N -1 3 209.167 1.400 20 30 BDEDHM N#CC=C([O-])c1ccccc1OC1CC(O)C1 ZINC001218260184 971663499 /nfs/dbraw/zinc/66/34/99/971663499.db2.gz NNSUGWODCQSBOL-UHFFFAOYSA-N -1 3 231.251 1.685 20 30 BDEDHM N#CC=C([O-])c1ccccc1OC[C@H]1C[C@@H](O)C1 ZINC001218435302 971815847 /nfs/dbraw/zinc/81/58/47/971815847.db2.gz SYWIGUUECFGOGV-PHIMTYICSA-N -1 3 245.278 1.933 20 30 BDEDHM Cc1cc(C)cc([N-]S(=O)(=O)[C@@H](C)C#N)c1 ZINC000088475332 956903096 /nfs/dbraw/zinc/90/30/96/956903096.db2.gz NQSUJZXHKGGANB-JTQLQIEISA-N -1 3 238.312 1.957 20 30 BDEDHM CC(C)(CC#N)CNC(=O)c1cccc(O)c1[O-] ZINC000315905686 972255202 /nfs/dbraw/zinc/25/52/02/972255202.db2.gz DQFOQPNSNQWRDW-UHFFFAOYSA-N -1 3 248.282 1.767 20 30 BDEDHM C#C[C@H]1CCCN(C(=O)c2ccc(O)cc2[O-])C1 ZINC000692285804 958081723 /nfs/dbraw/zinc/08/17/23/958081723.db2.gz ACYUJSURIULPLD-JTQLQIEISA-N -1 3 245.278 1.583 20 30 BDEDHM C=C(C)CNS(=O)(=O)c1ccc([O-])cc1 ZINC000167642653 958179389 /nfs/dbraw/zinc/17/93/89/958179389.db2.gz 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CCc1cc(=O)[n-]c(CN(C)[C@H](C)CC#N)n1 ZINC000161944779 201378198 /nfs/dbraw/zinc/37/81/98/201378198.db2.gz JWPGFLWQHLRXBA-SECBINFHSA-N -1 3 234.303 1.479 20 30 BDEDHM C[C@@H]1OCC[C@H]1NC(=O)c1csc(=O)[n-]1 ZINC000329918823 541354037 /nfs/dbraw/zinc/35/40/37/541354037.db2.gz CXMZGSYEWRMAII-NTSWFWBYSA-N -1 3 228.273 1.331 20 30 BDEDHM CC(=O)c1cccc(NC(=O)[C@H](C)C#N)c1[O-] ZINC000573804581 364920017 /nfs/dbraw/zinc/92/00/17/364920017.db2.gz JPPBNSVLVPNNJU-SSDOTTSWSA-N -1 3 232.239 1.693 20 30 BDEDHM C=C(C)CCN1CCO[C@@H](CC(=O)[O-])C1 ZINC000169078707 365071077 /nfs/dbraw/zinc/07/10/77/365071077.db2.gz OLFJLGNFTIEBOC-JTQLQIEISA-N -1 3 213.277 1.128 20 30 BDEDHM CC#CCN(C)Cc1cc(=O)[n-]c(C2CC2)n1 ZINC000459482573 203289390 /nfs/dbraw/zinc/28/93/90/203289390.db2.gz CVHWAEZEQFWMEG-UHFFFAOYSA-N -1 3 231.299 1.515 20 30 BDEDHM CC[C@@H](CC#N)NC(=O)Cc1cncc([O-])c1 ZINC000568231990 326330552 /nfs/dbraw/zinc/33/05/52/326330552.db2.gz BLTSSOUZQXMRHD-JTQLQIEISA-N -1 3 233.271 1.138 20 30 BDEDHM 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586989662 /nfs/dbraw/zinc/98/96/62/586989662.db2.gz ISVGGETYVBBTQK-ZETCQYMHSA-N -1 3 233.250 1.992 20 30 BDEDHM C=CCCO[C@@H](C)C(=O)[N-]C1=NC[C@@H](C)S1 ZINC000819766411 586991935 /nfs/dbraw/zinc/99/19/35/586991935.db2.gz OBBHMWIYILTIQP-BDAKNGLRSA-N -1 3 242.344 1.575 20 30 BDEDHM CC(C)C[C@@H](C)CC(=O)N[C@H]1CCN([O-])C1=O ZINC000820179315 587032331 /nfs/dbraw/zinc/03/23/31/587032331.db2.gz ITTSHUQVUVLRBA-ZJUUUORDSA-N -1 3 242.319 1.165 20 30 BDEDHM N#Cc1ccc(CNCCCCC(=O)[O-])o1 ZINC000821336137 587108650 /nfs/dbraw/zinc/10/86/50/587108650.db2.gz NROYSUDLYFMROW-UHFFFAOYSA-N -1 3 222.244 1.496 20 30 BDEDHM CC(C)C#CC(=O)Nc1ccccc1[O-] ZINC000823045403 587199661 /nfs/dbraw/zinc/19/96/61/587199661.db2.gz WGQVZOBUQPEBTJ-UHFFFAOYSA-N -1 3 203.241 1.990 20 30 BDEDHM C=CCC[C@@H](O)CN1CCC[C@@H](NC(=O)[O-])C1 ZINC000823496121 587227212 /nfs/dbraw/zinc/22/72/12/587227212.db2.gz CYYPGWNWNOEQLP-GHMZBOCLSA-N -1 3 242.319 1.046 20 30 BDEDHM C=CCNC(=O)c1ccc(-c2nnn[n-]2)cc1C ZINC000823925394 587246123 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3 234.234 1.355 20 30 BDEDHM O=C(CCCn1cnc2ccccc21)N[O-] ZINC000782170639 585808636 /nfs/dbraw/zinc/80/86/36/585808636.db2.gz HKOHQDNHSWGASR-UHFFFAOYSA-N -1 3 219.244 1.322 20 30 BDEDHM COc1ccccc1C1(C(=O)N[O-])CC1 ZINC000782170619 585808845 /nfs/dbraw/zinc/80/88/45/585808845.db2.gz FFXKLRARJGIHLH-UHFFFAOYSA-N -1 3 207.229 1.232 20 30 BDEDHM CN(C)c1nc2sc(C(=O)N[O-])cc2s1 ZINC000782171900 585809013 /nfs/dbraw/zinc/80/90/13/585809013.db2.gz QWOCBKQSBIVZLL-UHFFFAOYSA-N -1 3 243.313 1.543 20 30 BDEDHM COc1ccc(C(=O)C(=O)N[O-])cc1Cl ZINC000782171790 585809019 /nfs/dbraw/zinc/80/90/19/585809019.db2.gz BFIIDPONJKQZJL-UHFFFAOYSA-N -1 3 229.619 1.037 20 30 BDEDHM CC(C)c1nn(C)c(Cl)c1C(=O)[N-]O ZINC000782171066 585809170 /nfs/dbraw/zinc/80/91/70/585809170.db2.gz WWLYRYPHPKBYLX-UHFFFAOYSA-N -1 3 217.656 1.316 20 30 BDEDHM O=C(N[O-])c1cn(-c2cccc(Cl)c2)nn1 ZINC000782171344 585809226 /nfs/dbraw/zinc/80/92/26/585809226.db2.gz BRVCQKVLDLXJAI-UHFFFAOYSA-N -1 3 238.634 1.040 20 30 BDEDHM 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C#CCOCCNC(=O)c1ccc(CC)cc1[O-] ZINC000787263183 585903904 /nfs/dbraw/zinc/90/39/04/585903904.db2.gz FAEMLSFZGXAGBU-UHFFFAOYSA-N -1 3 247.294 1.334 20 30 BDEDHM CC(C)C[C@@](C)(C#N)[N-]C(=O)C(F)F ZINC000787276407 585904495 /nfs/dbraw/zinc/90/44/95/585904495.db2.gz UEMMIPYKRHGXIP-VIFPVBQESA-N -1 3 204.220 1.696 20 30 BDEDHM CC(=NN[C@@H]1CCOC1)c1ccc([O-])cc1F ZINC000788445625 585924151 /nfs/dbraw/zinc/92/41/51/585924151.db2.gz INSWVXPUZIGNAV-SECBINFHSA-N -1 3 238.262 1.634 20 30 BDEDHM CC(=NN[C@H]1CCOC1)c1ccc([O-])c(F)c1 ZINC000788456256 585924819 /nfs/dbraw/zinc/92/48/19/585924819.db2.gz LDHQOWYDSAMKLK-JTQLQIEISA-N -1 3 238.262 1.634 20 30 BDEDHM CC[C@H](C)NN=Cc1ccc(O)cc1[O-] ZINC000790188124 585960331 /nfs/dbraw/zinc/96/03/31/585960331.db2.gz DPEKKJOFPGJFQF-QMMMGPOBSA-N -1 3 208.261 1.820 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2CCOC[C@H]2C)n1 ZINC000794446907 586039898 /nfs/dbraw/zinc/03/98/98/586039898.db2.gz DRKIWTFBFSNXPG-SSDOTTSWSA-N -1 3 236.275 1.315 20 30 BDEDHM 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CC(N=Nc1nc[nH]n1)c1ccc(F)cc1[O-] ZINC000807995897 586456066 /nfs/dbraw/zinc/45/60/66/586456066.db2.gz PZVQYIQHUACNLL-UHFFFAOYSA-N -1 3 235.222 1.486 20 30 BDEDHM CCOCCCOC(=O)c1cc([O-])cc(C#N)c1 ZINC000811187279 586556893 /nfs/dbraw/zinc/55/68/93/586556893.db2.gz NLBFGGYNZDDLNQ-UHFFFAOYSA-N -1 3 249.266 1.847 20 30 BDEDHM Cc1ncc(CO)c(/C=N\CCCCF)c1[O-] ZINC000812444213 586577280 /nfs/dbraw/zinc/57/72/80/586577280.db2.gz AVVVNPRQFWIWBN-AUWJEWJLSA-N -1 3 240.278 1.757 20 30 BDEDHM N#CCc1ccccc1CC(=O)[N-]OC1CCC1 ZINC000812790195 586584790 /nfs/dbraw/zinc/58/47/90/586584790.db2.gz LIFLSQSWWLYGFR-UHFFFAOYSA-N -1 3 244.294 1.895 20 30 BDEDHM CC[C@H](C=NN1CC(=O)[N-]C1=O)c1ccccc1 ZINC000814778089 586633742 /nfs/dbraw/zinc/63/37/42/586633742.db2.gz PRFAAKJVNSALCJ-SNVBAGLBSA-N -1 3 245.282 1.718 20 30 BDEDHM CC(C)(C#N)[C@@H]1CCCC1=N[N-]S(C)(=O)=O ZINC000814873352 586641364 /nfs/dbraw/zinc/64/13/64/586641364.db2.gz XOSSMFCHHVXFNP-MRVPVSSYSA-N -1 3 243.332 1.241 20 30 BDEDHM CC(C)[C@@H]1CC(=N[N-]S(C)(=O)=O)CS1 ZINC000814873116 586641401 /nfs/dbraw/zinc/64/14/01/586641401.db2.gz NUEOBQFBFPPYGV-QMMMGPOBSA-N -1 3 236.362 1.053 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CC[C@@H]1C1CCC1 ZINC000814907408 586647981 /nfs/dbraw/zinc/64/79/81/586647981.db2.gz IDRNEUPXDZNDNQ-SNVBAGLBSA-N -1 3 218.304 1.820 20 30 BDEDHM C=CCC(F)(F)C(=O)[N-]Cc1ccon1 ZINC000815747550 586693042 /nfs/dbraw/zinc/69/30/42/586693042.db2.gz ZEFBQUXGSNOURT-UHFFFAOYSA-N -1 3 216.187 1.502 20 30 BDEDHM N#CC1(CC(=O)[N-]OC2CCCC2)CC1 ZINC000815950808 586699552 /nfs/dbraw/zinc/69/95/52/586699552.db2.gz JCUIIARWNRGGRU-UHFFFAOYSA-N -1 3 208.261 1.671 20 30 BDEDHM C/C(=C/C(=O)N[C@@H]1CCN([O-])C1=O)C(C)(C)C ZINC000816692056 586756534 /nfs/dbraw/zinc/75/65/34/586756534.db2.gz FRAYGIGJZMJDFK-UFGYOYAJSA-N -1 3 240.303 1.085 20 30 BDEDHM CCC(C)(CC)C(=O)N[C@H]1CCCN([O-])C1=O ZINC000816758605 586762485 /nfs/dbraw/zinc/76/24/85/586762485.db2.gz SVIZBBJPVSKSOS-VIFPVBQESA-N -1 3 242.319 1.309 20 30 BDEDHM C=CCN(CCC#N)C(=O)c1cccc(O)c1[O-] ZINC000816803120 586764906 /nfs/dbraw/zinc/76/49/06/586764906.db2.gz NDYRDZDYNSLPPA-UHFFFAOYSA-N -1 3 246.266 1.640 20 30 BDEDHM CON1CCC(/N=C/c2ccccc2[O-])CC1 ZINC000817708321 586818377 /nfs/dbraw/zinc/81/83/77/586818377.db2.gz WPPUENNQXQEIBT-GXDHUFHOSA-N -1 3 234.299 1.837 20 30 BDEDHM CC(C)(C)OC(=O)N[C@H](C(=O)N[O-])C1CCC1 ZINC000817709471 586818977 /nfs/dbraw/zinc/81/89/77/586818977.db2.gz RNXWYOYYJWAZCL-QMMMGPOBSA-N -1 3 244.291 1.185 20 30 BDEDHM CCOc1nc2ccc(C(=O)NO)cc2[n-]1 ZINC000819673853 586984590 /nfs/dbraw/zinc/98/45/90/586984590.db2.gz QRLHLOZZDCZXNB-UHFFFAOYSA-N -1 3 221.216 1.081 20 30 BDEDHM CCOc1nc2cc(C(=O)NO)ccc2[n-]1 ZINC000819673853 586984593 /nfs/dbraw/zinc/98/45/93/586984593.db2.gz QRLHLOZZDCZXNB-UHFFFAOYSA-N -1 3 221.216 1.081 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000819729064 586989155 /nfs/dbraw/zinc/98/91/55/586989155.db2.gz BFYMPVYQQUMQLF-MRVPVSSYSA-N -1 3 243.270 1.171 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000819729064 586989158 /nfs/dbraw/zinc/98/91/58/586989158.db2.gz BFYMPVYQQUMQLF-MRVPVSSYSA-N -1 3 243.270 1.171 20 30 BDEDHM C=C[C@H](C)Nc1ncccc1-c1nnn[n-]1 ZINC000819730367 586989780 /nfs/dbraw/zinc/98/97/80/586989780.db2.gz XRXGUDQJCSSPCU-ZETCQYMHSA-N -1 3 216.248 1.248 20 30 BDEDHM C=C[C@H](C)Nc1ncccc1-c1nn[n-]n1 ZINC000819730367 586989782 /nfs/dbraw/zinc/98/97/82/586989782.db2.gz XRXGUDQJCSSPCU-ZETCQYMHSA-N -1 3 216.248 1.248 20 30 BDEDHM CCC[C@](C)(CC)C(=O)N[C@@H]1CCN([O-])C1=O ZINC000820144045 587021915 /nfs/dbraw/zinc/02/19/15/587021915.db2.gz QZLCGVNMORVDKA-SKDRFNHKSA-N -1 3 242.319 1.309 20 30 BDEDHM CCCCC1(C(=O)N[C@@H]2CCN([O-])C2=O)CC1 ZINC000820120467 587023499 /nfs/dbraw/zinc/02/34/99/587023499.db2.gz OSBLDVLAMDATLC-SECBINFHSA-N -1 3 240.303 1.063 20 30 BDEDHM CCCCCCC(=O)N[C@@H]1CCN([O-])C1=O ZINC000820156507 587029531 /nfs/dbraw/zinc/02/95/31/587029531.db2.gz KGAVNKQMLXWBRT-SECBINFHSA-N -1 3 228.292 1.063 20 30 BDEDHM 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975175377 /nfs/dbraw/zinc/17/53/77/975175377.db2.gz VRUSPJXXCLKOAP-LLVKDONJSA-N -1 3 226.235 1.936 20 30 BDEDHM CCCOC(=O)[C@H](C)Oc1cc(C#N)ccc1[O-] ZINC001227345047 975366253 /nfs/dbraw/zinc/36/62/53/975366253.db2.gz IQPBVWIOWKJXEQ-VIFPVBQESA-N -1 3 249.266 1.984 20 30 BDEDHM CC[C@@H](CC(=O)OC)Oc1cc(C#N)ccc1[O-] ZINC001227348770 975368855 /nfs/dbraw/zinc/36/88/55/975368855.db2.gz CHAVWLGUIAWCQN-JTQLQIEISA-N -1 3 249.266 1.984 20 30 BDEDHM CC(=O)N1CC[C@@H](Oc2cc(C#N)ccc2[O-])C1 ZINC001227346571 975369942 /nfs/dbraw/zinc/36/99/42/975369942.db2.gz WJHQWJULCXKRAA-LLVKDONJSA-N -1 3 246.266 1.263 20 30 BDEDHM N#Cc1ccc([O-])c(O[C@H]2CCOC[C@H]2F)c1 ZINC001227352319 975371799 /nfs/dbraw/zinc/37/17/99/975371799.db2.gz GZAQLIVJAXYSEX-KOLCDFICSA-N -1 3 237.230 1.770 20 30 BDEDHM C=CC[C@@H](C)Oc1nc2[nH]c(=O)[nH]c(=O)c2[n-]1 ZINC001227435818 975411008 /nfs/dbraw/zinc/41/10/08/975411008.db2.gz VGTZEBDLEMDFJV-RXMQYKEDSA-N -1 3 236.231 1.108 20 30 BDEDHM C=CC[C@@H](C)Oc1nc2[nH]c(=O)[nH]c([O-])c-2n1 ZINC001227435818 975411017 /nfs/dbraw/zinc/41/10/17/975411017.db2.gz VGTZEBDLEMDFJV-RXMQYKEDSA-N -1 3 236.231 1.108 20 30 BDEDHM C#C[C@@H](C)Oc1[nH]c(=S)nc2nc[n-]c21 ZINC001227612699 975580786 /nfs/dbraw/zinc/58/07/86/975580786.db2.gz GCTZZKKBKUQFIJ-RXMQYKEDSA-N -1 3 220.257 1.042 20 30 BDEDHM C#C[C@@H](CC)Oc1[nH]c(=S)nc2nc[n-]c21 ZINC001227612572 975582385 /nfs/dbraw/zinc/58/23/85/975582385.db2.gz DIKQIFCGBAQELV-LURJTMIESA-N -1 3 234.284 1.432 20 30 BDEDHM C=C[C@H](Oc1ncc(Cl)cc1[O-])C(=O)OC ZINC001227983033 975829267 /nfs/dbraw/zinc/82/92/67/975829267.db2.gz JZVFDYVEEGMHNW-QMMMGPOBSA-N -1 3 243.646 1.547 20 30 BDEDHM CC(C)(O)Cn1cc([N-]c2oncc2C#N)cn1 ZINC001204138186 976382572 /nfs/dbraw/zinc/38/25/72/976382572.db2.gz WMVQEOPQPRUCNB-UHFFFAOYSA-N -1 3 247.258 1.257 20 30 BDEDHM Cn1cc(Nc2cc(C#N)ccc2[O-])cn1 ZINC001174329747 976534839 /nfs/dbraw/zinc/53/48/39/976534839.db2.gz KJTDKYUZGVHAHJ-UHFFFAOYSA-N -1 3 214.228 1.741 20 30 BDEDHM N#Cc1nn(-c2c(F)cc([O-])cc2F)cc1N ZINC001175097602 977270933 /nfs/dbraw/zinc/27/09/33/977270933.db2.gz DQBSAQJHLJSTFF-UHFFFAOYSA-N -1 3 236.181 1.310 20 30 BDEDHM C=C(C)CCC(=O)[N-]OCCOCC ZINC001335861022 977335732 /nfs/dbraw/zinc/33/57/32/977335732.db2.gz FQPBHQYVDABRMB-UHFFFAOYSA-N -1 3 201.266 1.427 20 30 BDEDHM C#C[C@@H](Oc1ccc(-c2nnn[n-]2)cc1)C(C)C ZINC001231075651 977461198 /nfs/dbraw/zinc/46/11/98/977461198.db2.gz DRGXIKZNFCXAEF-GFCCVEGCSA-N -1 3 242.282 1.903 20 30 BDEDHM C#C[C@@H](Oc1ccc(-c2nn[n-]n2)cc1)C(C)C ZINC001231075651 977461202 /nfs/dbraw/zinc/46/12/02/977461202.db2.gz DRGXIKZNFCXAEF-GFCCVEGCSA-N -1 3 242.282 1.903 20 30 BDEDHM C#CC[C@@H](C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC001231074822 977464693 /nfs/dbraw/zinc/46/46/93/977464693.db2.gz YGHQAKAYUQFGGR-SECBINFHSA-N -1 3 228.255 1.657 20 30 BDEDHM N#Cc1ccc([O-])c(CN2CC3(CC(O)C3)C2)c1 ZINC001232673553 978231857 /nfs/dbraw/zinc/23/18/57/978231857.db2.gz IZVCYQILCYRZIU-UHFFFAOYSA-N -1 3 244.294 1.221 20 30 BDEDHM C#C[C@@H](C)[N-]C(=O)C(F)(F)c1ccccn1 ZINC001177303315 978315178 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/nfs/dbraw/zinc/48/95/51/585489551.db2.gz VBPAGGKCAZKEPY-SNVBAGLBSA-N -1 3 247.302 1.127 20 30 BDEDHM O=C(C#Cc1ccccc1)[N-]OCC(F)(F)F ZINC000766764095 585508174 /nfs/dbraw/zinc/50/81/74/585508174.db2.gz WICQFCXCTONLFY-UHFFFAOYSA-N -1 3 243.184 1.648 20 30 BDEDHM C=C(C)[C@@H](CC(=O)[N-]OCCOCC)OCC ZINC000772691762 585620862 /nfs/dbraw/zinc/62/08/62/585620862.db2.gz MNFLVLYASMIRNJ-LLVKDONJSA-N -1 3 245.319 1.442 20 30 BDEDHM C#C[C@@H](NC(=O)c1ccccc1[O-])[C@@H]1CCCO1 ZINC000772899630 585627035 /nfs/dbraw/zinc/62/70/35/585627035.db2.gz RRBSJKGMCPYTFL-YPMHNXCESA-N -1 3 245.278 1.303 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2CCO[C@@H](C)C2)n1 ZINC000773182043 585633245 /nfs/dbraw/zinc/63/32/45/585633245.db2.gz YBILGSPEOXSKGU-QMMMGPOBSA-N -1 3 236.275 1.457 20 30 BDEDHM CON=CC(=O)Nc1cc(Cl)ccc1[O-] ZINC000774065329 585649488 /nfs/dbraw/zinc/64/94/88/585649488.db2.gz HJOOQYKPZRYFTM-UHFFFAOYSA-N -1 3 228.635 1.616 20 30 BDEDHM CCOCCON=Cc1ccc(OC)cc1[O-] ZINC000774421460 585658469 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KRSNHTOUJKBWLZ-UHFFFAOYSA-N -1 3 227.223 1.013 20 30 BDEDHM O=C(OCC#Cc1ccccc1)c1c[n-]nn1 ZINC000805607446 585734762 /nfs/dbraw/zinc/73/47/62/585734762.db2.gz KRSNHTOUJKBWLZ-UHFFFAOYSA-N -1 3 227.223 1.013 20 30 BDEDHM N#Cc1ccc(COC(=O)c2cnn[n-]2)cc1 ZINC000805607464 585734805 /nfs/dbraw/zinc/73/48/05/585734805.db2.gz LEOQGSDTHBMPFD-UHFFFAOYSA-N -1 3 228.211 1.033 20 30 BDEDHM N#Cc1ccc(COC(=O)c2c[n-]nn2)cc1 ZINC000805607464 585734806 /nfs/dbraw/zinc/73/48/06/585734806.db2.gz LEOQGSDTHBMPFD-UHFFFAOYSA-N -1 3 228.211 1.033 20 30 BDEDHM N#Cc1cc([O-])cc(C(=O)OCC2CC2)c1 ZINC000779466140 585755680 /nfs/dbraw/zinc/75/56/80/585755680.db2.gz NYAZCVUWSKFIBG-UHFFFAOYSA-N -1 3 217.224 1.831 20 30 BDEDHM [O-]c1ccc(F)cc1C=NNc1ccncc1 ZINC000779806622 585765293 /nfs/dbraw/zinc/76/52/93/585765293.db2.gz DBPBLZBCGLQUSB-UHFFFAOYSA-N -1 3 231.230 1.794 20 30 BDEDHM C=C(C)CNC(=O)c1cc2n[n-]nc2cc1F ZINC000781998741 585806486 /nfs/dbraw/zinc/80/64/86/585806486.db2.gz RIPBIFPXJKAVMA-UHFFFAOYSA-N -1 3 234.234 1.403 20 30 BDEDHM COc1ccccc1[C@H](C)CC(=O)N[O-] ZINC000782170616 585808663 /nfs/dbraw/zinc/80/86/63/585808663.db2.gz FFPGPHGUCOPAAV-MRVPVSSYSA-N -1 3 209.245 1.694 20 30 BDEDHM CC(C)(C)OC(=O)N(CC(=O)N[O-])CC1CC1 ZINC000782171828 585808951 /nfs/dbraw/zinc/80/89/51/585808951.db2.gz DDCPHKREGCQBBX-UHFFFAOYSA-N -1 3 244.291 1.139 20 30 BDEDHM CCN(C)[C@@H](C(=O)N[O-])c1ccccc1 ZINC000782172105 585809068 /nfs/dbraw/zinc/80/90/68/585809068.db2.gz SKMFBSZYLJFONZ-SNVBAGLBSA-N -1 3 208.261 1.185 20 30 BDEDHM N#Cc1ccc(C2(C(=O)N[O-])CC2)cc1 ZINC000782172067 585809205 /nfs/dbraw/zinc/80/92/05/585809205.db2.gz JHIYDJRNHOINGO-UHFFFAOYSA-N -1 3 202.213 1.095 20 30 BDEDHM C[C@@H](Oc1ccc(C(F)(F)F)cc1)C(=O)N[O-] ZINC000783879628 585845415 /nfs/dbraw/zinc/84/54/15/585845415.db2.gz DYMMITXUSILDPE-ZCFIWIBFSA-N -1 3 249.188 1.978 20 30 BDEDHM Cc1ccnc(COC(=O)c2ccc(C#N)[n-]2)n1 ZINC000786080634 585886926 /nfs/dbraw/zinc/88/69/26/585886926.db2.gz DJOKEDFCPPGZHA-UHFFFAOYSA-N -1 3 242.238 1.342 20 30 BDEDHM N#Cc1ccc2c(c1)CC[C@H]2[N-]C(=O)C(F)F ZINC000787846907 585916900 /nfs/dbraw/zinc/91/69/00/585916900.db2.gz ZMHGVYAOGMYADU-SNVBAGLBSA-N -1 3 236.221 1.927 20 30 BDEDHM O=C(N[O-])[C@@H]1CCCN1c1ccccc1 ZINC000787867274 585917136 /nfs/dbraw/zinc/91/71/36/585917136.db2.gz YRZDVHXIBQAEHN-JTQLQIEISA-N -1 3 206.245 1.161 20 30 BDEDHM Cc1ccccc1C1(C(=O)N[O-])CCC1 ZINC000788582737 585927208 /nfs/dbraw/zinc/92/72/08/585927208.db2.gz GUVNWEFUGWZSPG-UHFFFAOYSA-N -1 3 205.257 1.922 20 30 BDEDHM CC[C@@H](C)NN=C1C(=O)[N-]c2c1cccc2F ZINC000790180838 585959427 /nfs/dbraw/zinc/95/94/27/585959427.db2.gz AZJGLXKBVYRGPD-SSDOTTSWSA-N -1 3 235.262 1.870 20 30 BDEDHM N#Cc1cccc(-c2cc(C(=O)N[O-])on2)c1 ZINC000790520691 585965899 /nfs/dbraw/zinc/96/58/99/585965899.db2.gz FFCPEEPCDKKPNH-UHFFFAOYSA-N -1 3 229.195 1.332 20 30 BDEDHM C#CCCCCNC(=O)c1csc(=O)[n-]1 ZINC000792218945 585998053 /nfs/dbraw/zinc/99/80/53/585998053.db2.gz BSDADXBMJUMQFV-UHFFFAOYSA-N -1 3 224.285 1.382 20 30 BDEDHM C#C[C@@H](CC)/N=C\c1ccc(O)c([O-])c1O ZINC000792569542 586002664 /nfs/dbraw/zinc/00/26/64/586002664.db2.gz IYRSAHKWHDOJIK-XSHGTHSTSA-N -1 3 219.240 1.634 20 30 BDEDHM C#C[C@@H](CC)/N=C/c1ccc(O)c([O-])c1O ZINC000792569539 586002862 /nfs/dbraw/zinc/00/28/62/586002862.db2.gz IYRSAHKWHDOJIK-PBJWJZLWSA-N -1 3 219.240 1.634 20 30 BDEDHM CC[C@H](NN=C(C)c1ccc(N)cc1C)C(=O)[O-] ZINC000793055770 586009293 /nfs/dbraw/zinc/00/92/93/586009293.db2.gz BYXJEPYBFGWWTL-LBPRGKRZSA-N -1 3 249.314 1.754 20 30 BDEDHM C[C@H]1OCC[C@@H]1COC(=O)c1ccc(C#N)[n-]1 ZINC000793432840 586019861 /nfs/dbraw/zinc/01/98/61/586019861.db2.gz WUJSPDVSMSKDII-RKDXNWHRSA-N -1 3 234.255 1.468 20 30 BDEDHM COCCN(C)N=C(C)c1ccc(O)cc1[O-] ZINC000794966748 586058659 /nfs/dbraw/zinc/05/86/59/586058659.db2.gz CHDOSJDXAZIVPE-UHFFFAOYSA-N -1 3 238.287 1.400 20 30 BDEDHM COCCCON=Cc1ccc(OC)cc1[O-] ZINC000795043396 586066848 /nfs/dbraw/zinc/06/68/48/586066848.db2.gz DDPBNWOCXOOSBP-UHFFFAOYSA-N -1 3 239.271 1.788 20 30 BDEDHM CC[C@H]1CC[C@@H](C)CC1=N[N-]S(C)(=O)=O ZINC000797401157 586126428 /nfs/dbraw/zinc/12/64/28/586126428.db2.gz CTMPXQWXPXKGNJ-BDAKNGLRSA-N -1 3 232.349 1.738 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CCCc2cccnc21 ZINC000799113556 586157657 /nfs/dbraw/zinc/15/76/57/586157657.db2.gz QOONEMSTECTPAO-UHFFFAOYSA-N -1 3 241.298 1.390 20 30 BDEDHM CC(=N[N-]S(C)(=O)=O)c1coc(C(C)C)n1 ZINC000799483700 586179257 /nfs/dbraw/zinc/17/92/57/586179257.db2.gz MNRCBIFVWZTYDW-UHFFFAOYSA-N -1 3 245.304 1.071 20 30 BDEDHM CC(=NN[C@@H](C)CO)c1c(C)cc(C)cc1[O-] ZINC000799881227 586199766 /nfs/dbraw/zinc/19/97/66/586199766.db2.gz JFFRNPPENXLDJZ-JTQLQIEISA-N -1 3 236.315 1.703 20 30 BDEDHM N#CCCCCCC(=O)[N-]OCC(F)F ZINC000807246545 586427985 /nfs/dbraw/zinc/42/79/85/586427985.db2.gz RKWAVLFHKQKWBY-UHFFFAOYSA-N -1 3 220.219 1.773 20 30 BDEDHM C[C@@H]1CC(=N[N-]S(C)(=O)=O)c2ccccc21 ZINC000807976552 586454198 /nfs/dbraw/zinc/45/41/98/586454198.db2.gz NZAJQVIRACMFAE-MRVPVSSYSA-N -1 3 238.312 1.447 20 30 BDEDHM O=C(N[O-])c1cc(C(F)(F)F)cc(Cl)n1 ZINC000810044064 586532188 /nfs/dbraw/zinc/53/21/88/586532188.db2.gz LXERHTPXKKBGGR-UHFFFAOYSA-N -1 3 240.568 1.873 20 30 BDEDHM CCc1cc(C(=O)O[C@H](C#N)COC)ccc1[O-] ZINC000811304121 586557930 /nfs/dbraw/zinc/55/79/30/586557930.db2.gz HQNDWHCFRINLBO-LLVKDONJSA-N -1 3 249.266 1.650 20 30 BDEDHM COCCC/N=C/c1c([O-])cccc1OC ZINC000812390268 586575377 /nfs/dbraw/zinc/57/53/77/586575377.db2.gz VZJAVCRKGUQQJW-UKTHLTGXSA-N -1 3 223.272 1.856 20 30 BDEDHM N#Cc1ccncc1C(=O)[N-]O[C@@H]1CCCCO1 ZINC000813432158 586602160 /nfs/dbraw/zinc/60/21/60/586602160.db2.gz UCRNBUNOFMBBRJ-LLVKDONJSA-N -1 3 247.254 1.141 20 30 BDEDHM Cc1ccc([N-][NH+]=Cc2cn(C)[n-]c2=O)nc1 ZINC000814220980 586618050 /nfs/dbraw/zinc/61/80/50/586618050.db2.gz NNOCKDIACZRXQK-UHFFFAOYSA-N -1 3 231.259 1.275 20 30 BDEDHM CCCC(=NN=c1cc[n-]n1C)c1ccccn1 ZINC000814907662 586647818 /nfs/dbraw/zinc/64/78/18/586647818.db2.gz SVLLANOFWADPAL-UHFFFAOYSA-N -1 3 243.314 1.853 20 30 BDEDHM [O-]c1ccc(CO)cc1C=NNCC1CCCC1 ZINC000814933045 586653889 /nfs/dbraw/zinc/65/38/89/586653889.db2.gz BYPIPYWKWFQDEU-UHFFFAOYSA-N -1 3 248.326 1.998 20 30 BDEDHM C[C@H](O)CNN=Cc1cc(Cl)ccc1[O-] ZINC000814959669 586657983 /nfs/dbraw/zinc/65/79/83/586657983.db2.gz JVUZUILBAVOWRY-ZETCQYMHSA-N -1 3 228.679 1.350 20 30 BDEDHM C=C[C@H](C)OC(=O)c1c[n-]c(C(=O)OC)c1 ZINC000816032566 586704699 /nfs/dbraw/zinc/70/46/99/586704699.db2.gz HLJUPUDVKQDMOI-ZETCQYMHSA-N -1 3 223.228 1.533 20 30 BDEDHM C=C[C@@H](C)OC(=O)c1c[n-]c(C(=O)OC)c1 ZINC000816032565 586704709 /nfs/dbraw/zinc/70/47/09/586704709.db2.gz HLJUPUDVKQDMOI-SSDOTTSWSA-N -1 3 223.228 1.533 20 30 BDEDHM CCC[C@@H](C(=O)N[C@H]1CCN([O-])C1=O)C(C)C ZINC000816692989 586756332 /nfs/dbraw/zinc/75/63/32/586756332.db2.gz ZSPYAKSROGXEAT-ZJUUUORDSA-N -1 3 242.319 1.165 20 30 BDEDHM O=C(N[C@@H]1CCN([O-])C1=O)C1CCCCCC1 ZINC000816693957 586756523 /nfs/dbraw/zinc/75/65/23/586756523.db2.gz WAWJPULJIONFLL-SNVBAGLBSA-N -1 3 240.303 1.063 20 30 BDEDHM O=C(CC1CCCCC1)N[C@@H]1CCN([O-])C1=O ZINC000816692034 586756640 /nfs/dbraw/zinc/75/66/40/586756640.db2.gz FEXNASQMSRQVNY-SNVBAGLBSA-N -1 3 240.303 1.063 20 30 BDEDHM Cc1cccc(C(=O)N[C@@H]2CCN([O-])C2=O)c1C ZINC000816695196 586756897 /nfs/dbraw/zinc/75/68/97/586756897.db2.gz XBGIXYGESIDLHS-LLVKDONJSA-N -1 3 248.282 1.023 20 30 BDEDHM CCCCCCCC(=O)N[C@H]1CCN([O-])C1=O ZINC000816694674 586757349 /nfs/dbraw/zinc/75/73/49/586757349.db2.gz KZVLPQFCPLYHQT-JTQLQIEISA-N -1 3 242.319 1.453 20 30 BDEDHM O=C(N[C@H]1CCCN([O-])C1=O)C1CCCCC1 ZINC000816752955 586762375 /nfs/dbraw/zinc/76/23/75/586762375.db2.gz UBPAWMQOMLOKFW-JTQLQIEISA-N -1 3 240.303 1.063 20 30 BDEDHM CC(=NN[C@@H]1CCC[C@H]1O)c1ccccc1[O-] ZINC000817331130 586796017 /nfs/dbraw/zinc/79/60/17/586796017.db2.gz WHRSMBOXCSIGBN-DGCLKSJQSA-N -1 3 234.299 1.619 20 30 BDEDHM N#C[C@H]1CC[C@@H](NC(=O)c2ccc(N)cc2[O-])C1 ZINC000818285367 586883326 /nfs/dbraw/zinc/88/33/26/586883326.db2.gz ASWSWBJJXQZUAM-WCBMZHEXSA-N -1 3 245.282 1.396 20 30 BDEDHM 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ZINC000849887568 588507338 /nfs/dbraw/zinc/50/73/38/588507338.db2.gz LZAIWVAOUHYVME-SSDOTTSWSA-N -1 3 243.288 1.171 20 30 BDEDHM C=C(C)CO[N-]C(=O)Cc1ccc(C#N)nc1 ZINC000862133425 589192728 /nfs/dbraw/zinc/19/27/28/589192728.db2.gz ZUBRLTOSNCKNCO-UHFFFAOYSA-N -1 3 231.255 1.120 20 30 BDEDHM CCC(=NNC1=NCC(=O)[N-]1)c1cccc(F)c1 ZINC000863175956 589268346 /nfs/dbraw/zinc/26/83/46/589268346.db2.gz ZGQNKVVCBVHNPA-UHFFFAOYSA-N -1 3 248.261 1.015 20 30 BDEDHM C#CCCCSc1nc2c(cnn2C)c(=O)[n-]1 ZINC000863362805 589283308 /nfs/dbraw/zinc/28/33/08/589283308.db2.gz LNYWLXLCOOXDOF-UHFFFAOYSA-N -1 3 248.311 1.574 20 30 BDEDHM C#CC[C@H](CCOC)NC(=O)c1cccc([O-])c1 ZINC000863794571 589318726 /nfs/dbraw/zinc/31/87/26/589318726.db2.gz HYKQROHWKCCPCJ-GFCCVEGCSA-N -1 3 247.294 1.550 20 30 BDEDHM CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)N[O-] ZINC000863856504 589323446 /nfs/dbraw/zinc/32/34/46/589323446.db2.gz AFRUFHZGKJQFHU-ZETCQYMHSA-N -1 3 232.280 1.137 20 30 BDEDHM CCOc1cccc(CCC(=O)N[O-])c1 ZINC000863856801 589323474 /nfs/dbraw/zinc/32/34/74/589323474.db2.gz OPFXRNMZRCVFLS-UHFFFAOYSA-N -1 3 209.245 1.523 20 30 BDEDHM COC(=O)COCC/N=C/c1ccccc1[O-] ZINC000864346213 589353739 /nfs/dbraw/zinc/35/37/39/589353739.db2.gz QQHTYIWXSZHIEY-MDWZMJQESA-N -1 3 237.255 1.001 20 30 BDEDHM CO[C@H]1C[C@H](/N=C/c2ccc(O)c([O-])c2O)C1 ZINC000864346028 589353769 /nfs/dbraw/zinc/35/37/69/589353769.db2.gz MHMIUTORBSNUNE-UFJQHIJQSA-N -1 3 237.255 1.400 20 30 BDEDHM C/C=C\C/N=C\c1c([O-])c(C)ncc1CO ZINC000864345871 589354239 /nfs/dbraw/zinc/35/42/39/589354239.db2.gz ICWLSKZFJKUMHG-YGHGKEMSSA-N -1 3 220.272 1.583 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)[C@@H]1CC12CC(OCC)C2 ZINC000869154224 589590886 /nfs/dbraw/zinc/59/08/86/589590886.db2.gz OTKAHIIWUQGLSM-JJOYANBFSA-N -1 3 239.315 1.814 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)CCC1(O)CCC1 ZINC000869154609 589590985 /nfs/dbraw/zinc/59/09/85/589590985.db2.gz WQVRKFGNMYJXMN-VIFPVBQESA-N -1 3 213.277 1.304 20 30 BDEDHM CC#CCCOC(=O)c1cn[n-]c1[C@@H]1CCCO1 ZINC000869898901 589637085 /nfs/dbraw/zinc/63/70/85/589637085.db2.gz NIAJZVDRSJNVHA-NSHDSACASA-N -1 3 248.282 1.831 20 30 BDEDHM CC#CCCOC(=O)c1c[n-]nc1[C@@H]1CCCO1 ZINC000869898901 589637087 /nfs/dbraw/zinc/63/70/87/589637087.db2.gz NIAJZVDRSJNVHA-NSHDSACASA-N -1 3 248.282 1.831 20 30 BDEDHM N#CCCCC(=O)[N-]Oc1cccc(C#N)c1 ZINC000870690007 589684176 /nfs/dbraw/zinc/68/41/76/589684176.db2.gz HDVXYYCLHUMPLO-UHFFFAOYSA-N -1 3 229.239 1.662 20 30 BDEDHM Cc1nnc(C)n1N=Cc1ccc(C)cc1[O-] ZINC000872336239 589913663 /nfs/dbraw/zinc/91/36/63/589913663.db2.gz WRLAVKZDKUDAAV-UHFFFAOYSA-N -1 3 230.271 1.791 20 30 BDEDHM O=C1CN(N=CCCCC2CC2)C(=O)[N-]1 ZINC000872337939 589913830 /nfs/dbraw/zinc/91/38/30/589913830.db2.gz QJJMEKMQNJCYGA-UHFFFAOYSA-N -1 3 209.249 1.104 20 30 BDEDHM CNC(=S)N(C)N=Cc1ccc(C)cc1[O-] ZINC000872381483 589928180 /nfs/dbraw/zinc/92/81/80/589928180.db2.gz QVNRRNORBLGGRA-UHFFFAOYSA-N -1 3 237.328 1.471 20 30 BDEDHM C#CCCCNc1cc(Cl)n[n-]c1=O ZINC000872466340 589941909 /nfs/dbraw/zinc/94/19/09/589941909.db2.gz ARAUNQQFGOONJW-UHFFFAOYSA-N -1 3 211.652 1.661 20 30 BDEDHM CN(CC(C)(C)C#N)c1cc(Cl)n[n-]c1=O ZINC000872552583 589949997 /nfs/dbraw/zinc/94/99/97/589949997.db2.gz LEYFEPGSQBFSEQ-UHFFFAOYSA-N -1 3 240.694 1.822 20 30 BDEDHM CO[C@H]1C[C@@H](COC(=O)c2ccc(C#N)[n-]2)C1 ZINC000873382835 590035356 /nfs/dbraw/zinc/03/53/56/590035356.db2.gz DKUGYXXNMMZQHQ-WAAGHKOSSA-N -1 3 234.255 1.468 20 30 BDEDHM Cc1cccc([O-])c1CN1CCO[C@H](C#N)C1 ZINC000876696387 590231642 /nfs/dbraw/zinc/23/16/42/590231642.db2.gz STMDIZKYRHKOJC-LLVKDONJSA-N -1 3 232.283 1.425 20 30 BDEDHM Cc1ccc(CN2CCO[C@@H](C#N)C2)c([O-])c1 ZINC000876696801 590231660 /nfs/dbraw/zinc/23/16/60/590231660.db2.gz YDJXOLNDZSKCMV-LBPRGKRZSA-N -1 3 232.283 1.425 20 30 BDEDHM Cc1ccc(CN2CCO[C@H](C#N)C2)c([O-])c1 ZINC000876696800 590231748 /nfs/dbraw/zinc/23/17/48/590231748.db2.gz YDJXOLNDZSKCMV-GFCCVEGCSA-N -1 3 232.283 1.425 20 30 BDEDHM C[C@@H](CC#N)N(C)C(=O)c1ccc(N)cc1[O-] ZINC000877146096 590292309 /nfs/dbraw/zinc/29/23/09/590292309.db2.gz SIQPTHPTBGSEHI-QMMMGPOBSA-N -1 3 233.271 1.349 20 30 BDEDHM C=CC(C)(C)CC(=O)[N-]OC1CCOCC1 ZINC000879533824 590795069 /nfs/dbraw/zinc/79/50/69/590795069.db2.gz SFKHLHKCLSBGGG-UHFFFAOYSA-N -1 3 227.304 1.816 20 30 BDEDHM C=CCON=C([O-])Nc1cc(C)nc(C)n1 ZINC000880293604 590987136 /nfs/dbraw/zinc/98/71/36/590987136.db2.gz BSNUBFARHHAQIC-UHFFFAOYSA-N -1 3 222.248 1.333 20 30 BDEDHM C=CCO[N-]C(=O)Nc1cc(C)nc(C)n1 ZINC000880293604 590987139 /nfs/dbraw/zinc/98/71/39/590987139.db2.gz BSNUBFARHHAQIC-UHFFFAOYSA-N -1 3 222.248 1.333 20 30 BDEDHM C=CCON=C([O-])Nc1ccn(CCF)n1 ZINC000880756486 591138575 /nfs/dbraw/zinc/13/85/75/591138575.db2.gz WNICGDOXWKFOQF-UHFFFAOYSA-N -1 3 228.227 1.092 20 30 BDEDHM C=CCO[N-]C(=O)Nc1ccn(CCF)n1 ZINC000880756486 591138577 /nfs/dbraw/zinc/13/85/77/591138577.db2.gz WNICGDOXWKFOQF-UHFFFAOYSA-N -1 3 228.227 1.092 20 30 BDEDHM C[C@@H](CC#N)NCCCN(C(=O)[O-])C1CC1 ZINC000738891906 602168697 /nfs/dbraw/zinc/16/86/97/602168697.db2.gz GFCQRHYCSUTMRN-VIFPVBQESA-N -1 3 225.292 1.411 20 30 BDEDHM C#CCOc1ccccc1CNCCNC(=O)[O-] ZINC000738470064 603246627 /nfs/dbraw/zinc/24/66/27/603246627.db2.gz MTLHUFNHCLVHGD-UHFFFAOYSA-N -1 3 248.282 1.056 20 30 BDEDHM C=CCOCCNCc1ccoc1C(=O)[O-] ZINC000309137105 605729319 /nfs/dbraw/zinc/72/93/19/605729319.db2.gz OPBFFJCQDRHEHC-UHFFFAOYSA-N -1 3 225.244 1.270 20 30 BDEDHM CCCCN([O-])C(=O)[C@]12CCC[C@H]1OCC2 ZINC000904215931 637391114 /nfs/dbraw/zinc/39/11/14/637391114.db2.gz QQFPKTNYYKBFFS-PWSUYJOCSA-N -1 3 227.304 1.964 20 30 BDEDHM CCCCN([O-])C(=O)c1ncccc1N ZINC000904216177 637392222 /nfs/dbraw/zinc/39/22/22/637392222.db2.gz YWAQFEOPHBBCNB-UHFFFAOYSA-N -1 3 209.249 1.295 20 30 BDEDHM C=CCS(=O)(=O)c1nc(C(C)(C)C)n[n-]1 ZINC000905253422 637712649 /nfs/dbraw/zinc/71/26/49/637712649.db2.gz SAWKITRTDMRXHZ-UHFFFAOYSA-N -1 3 229.305 1.062 20 30 BDEDHM C=CCS(=O)(=O)c1nnc(C(C)(C)C)[n-]1 ZINC000905253422 637712655 /nfs/dbraw/zinc/71/26/55/637712655.db2.gz SAWKITRTDMRXHZ-UHFFFAOYSA-N -1 3 229.305 1.062 20 30 BDEDHM C[C@@H]1[C@@](F)(Cl)[C@]1(C)C=NN1CC(=O)[N-]C1=O ZINC000905432161 637813002 /nfs/dbraw/zinc/81/30/02/637813002.db2.gz BORFJAPCFHQFJH-NGESMGFYSA-N -1 3 247.657 1.085 20 30 BDEDHM N#CCCCNC(=O)c1cc2c(cc1[O-])OCO2 ZINC000436827985 637885569 /nfs/dbraw/zinc/88/55/69/637885569.db2.gz WGJVELGLLBNNJK-UHFFFAOYSA-N -1 3 248.238 1.154 20 30 BDEDHM C=CC(C)(C)NCc1ccc(C(=O)[O-])cn1 ZINC000905810444 637936555 /nfs/dbraw/zinc/93/65/55/637936555.db2.gz KQYOUBCNMHBFSK-UHFFFAOYSA-N -1 3 220.272 1.834 20 30 BDEDHM C=CCO[N-]C(=O)Cc1c(C)cc(C#N)cc1C ZINC000909282720 639196203 /nfs/dbraw/zinc/19/62/03/639196203.db2.gz KSVXUDZLGKVBGV-UHFFFAOYSA-N -1 3 244.294 1.951 20 30 BDEDHM C=C(C)CO[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC ZINC000911901463 639863789 /nfs/dbraw/zinc/86/37/89/639863789.db2.gz ILTKTKWUZSLKFQ-VHSXEESVSA-N -1 3 241.287 1.200 20 30 BDEDHM C#CCOC(=O)c1cc(-c2ccc(C)o2)[n-]n1 ZINC000170710361 640910881 /nfs/dbraw/zinc/91/08/81/640910881.db2.gz KOIMVSGOHLQNCJ-UHFFFAOYSA-N -1 3 230.223 1.768 20 30 BDEDHM C#CCOC(=O)c1cc(-c2ccc(C)o2)n[n-]1 ZINC000170710361 640910884 /nfs/dbraw/zinc/91/08/84/640910884.db2.gz KOIMVSGOHLQNCJ-UHFFFAOYSA-N -1 3 230.223 1.768 20 30 BDEDHM C=C[C@@H](CC)CC(=O)[N-]OCCOC ZINC000934172475 641094474 /nfs/dbraw/zinc/09/44/74/641094474.db2.gz WUBVRPXJGMKMPW-VIFPVBQESA-N -1 3 201.266 1.283 20 30 BDEDHM C#CCCCCNC(=O)c1cccc2n[n-]nc21 ZINC000188377232 641754070 /nfs/dbraw/zinc/75/40/70/641754070.db2.gz DNOCXXWJKOQHFV-UHFFFAOYSA-N -1 3 242.282 1.491 20 30 BDEDHM [O-]c1ccc(C=NOC[C@@H]2CCOC2)nc1 ZINC000788033576 641788395 /nfs/dbraw/zinc/78/83/95/641788395.db2.gz JICZKBQVCCVAJS-SECBINFHSA-N -1 3 222.244 1.174 20 30 BDEDHM Cc1ccc([O-])c(C=NOC[C@@H]2CCOC2)n1 ZINC000788040778 641827265 /nfs/dbraw/zinc/82/72/65/641827265.db2.gz ZJUOEJQJWGUUFQ-SNVBAGLBSA-N -1 3 236.271 1.483 20 30 BDEDHM C=C(Cl)CN1C[C@H](C(=O)[O-])C[C@H](C)C1 ZINC000307489624 642396629 /nfs/dbraw/zinc/39/66/29/642396629.db2.gz FFQDEEXJOQAGKY-IONNQARKSA-N -1 3 217.696 1.782 20 30 BDEDHM C=CC[C@H](NC(=O)c1cn[n-]n1)c1ccncc1 ZINC000734459668 643498853 /nfs/dbraw/zinc/49/88/53/643498853.db2.gz JGAOFNPDRHZZNX-JTQLQIEISA-N -1 3 243.270 1.247 20 30 BDEDHM C=CCON=C([O-])Nc1nc(C(C)C)no1 ZINC000888382905 643741839 /nfs/dbraw/zinc/74/18/39/643741839.db2.gz FYHRRBVFQSJPNB-UHFFFAOYSA-N -1 3 226.236 1.432 20 30 BDEDHM C=CCO[N-]C(=O)Nc1nc(C(C)C)no1 ZINC000888382905 643741842 /nfs/dbraw/zinc/74/18/42/643741842.db2.gz FYHRRBVFQSJPNB-UHFFFAOYSA-N -1 3 226.236 1.432 20 30 BDEDHM N#CCCNC(=O)NCc1c([O-])cccc1F ZINC000922229528 643910545 /nfs/dbraw/zinc/91/05/45/643910545.db2.gz RYJFNQUGCFQYGB-UHFFFAOYSA-N -1 3 237.234 1.244 20 30 BDEDHM CC(C)[C@H](C#N)[N-]C(=O)C(F)(F)C1(O)CCC1 ZINC000766130526 644664049 /nfs/dbraw/zinc/66/40/49/644664049.db2.gz BGSPJZIBQMQABA-QMMMGPOBSA-N -1 3 246.257 1.201 20 30 BDEDHM CS[C@@H]1CCC1N=Nc1nc(C)cc(=O)[n-]1 ZINC000819800858 645019882 /nfs/dbraw/zinc/01/98/82/645019882.db2.gz BAGZBYOOEDXXOI-MRVPVSSYSA-N -1 3 238.316 1.784 20 30 BDEDHM C=CCCC[N-]S(=O)(=O)c1ccc(C)nn1 ZINC000867208200 645187434 /nfs/dbraw/zinc/18/74/34/645187434.db2.gz QLCHTLCLXOOSPN-UHFFFAOYSA-N -1 3 241.316 1.030 20 30 BDEDHM C=CC[C@@H](C)N1CCO[C@H](CC(=O)[O-])C1 ZINC000715042776 712504600 /nfs/dbraw/zinc/50/46/00/712504600.db2.gz GKLSRLSHGXSGAG-NXEZZACHSA-N -1 3 213.277 1.127 20 30 BDEDHM CC1CC(C#N)(C(=O)[N-]C2=NC[C@@H](C)S2)C1 ZINC000819771779 712590681 /nfs/dbraw/zinc/59/06/81/712590681.db2.gz LIYXVJIDGILMGN-JKDSDDBFSA-N -1 3 237.328 1.534 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1c(C)cccc1[O-] ZINC000706562061 712149706 /nfs/dbraw/zinc/14/97/06/712149706.db2.gz SMNVMEFPMAZSBD-JTQLQIEISA-N -1 3 217.268 1.842 20 30 BDEDHM C=CCO[N-]C(=O)Cc1ccc(C=O)cc1 ZINC001140880036 960669297 /nfs/dbraw/zinc/66/92/97/960669297.db2.gz WCTOBOLBAVYBHK-UHFFFAOYSA-N -1 3 219.240 1.275 20 30 BDEDHM CC1(C)OC[C@H](Cc2ccc([O-])c(C#N)c2)O1 ZINC001250184325 967489396 /nfs/dbraw/zinc/48/93/96/967489396.db2.gz FPNCDRCZBUBEJT-NSHDSACASA-N -1 3 233.267 1.958 20 30 BDEDHM N#Cc1cc(CCn2ccnc2)ccc1[O-] ZINC001250318337 967691765 /nfs/dbraw/zinc/69/17/65/967691765.db2.gz CQNQIQBEIJDORC-UHFFFAOYSA-N -1 3 213.240 1.703 20 30 BDEDHM C=C[C@H](C)Oc1nc(=O)[n-]c2c1SCC2 ZINC001230790561 977337593 /nfs/dbraw/zinc/33/75/93/977337593.db2.gz MNYAVULJNJPBMK-LURJTMIESA-N -1 3 224.285 1.784 20 30 BDEDHM CC[C@@H](CNC[C@H](C#N)CCC#N)C(=O)[O-] ZINC001603573128 979478538 /nfs/dbraw/zinc/47/85/38/979478538.db2.gz ICNZVPYVGDVPOO-UWVGGRQHSA-N -1 3 223.276 1.130 20 30 BDEDHM CN(CC1(C(=O)[O-])CC1)[C@H]1CCC[C@@H]1C#N ZINC001606108702 979960145 /nfs/dbraw/zinc/96/01/45/979960145.db2.gz SSULGJWLVJPEPG-ZJUUUORDSA-N -1 3 222.288 1.475 20 30 BDEDHM C=CCCCNC(=O)c1[n-]c(=O)ccc1Cl ZINC001184816139 980139365 /nfs/dbraw/zinc/13/93/65/980139365.db2.gz PJQAYSDBUSTXOM-UHFFFAOYSA-N -1 3 240.690 1.563 20 30 BDEDHM C#C[C@H](C)NC(=O)c1ccc(=O)[n-]c1Cl ZINC001190918337 980952772 /nfs/dbraw/zinc/95/27/72/980952772.db2.gz QJXUSMHGWPFSFL-LURJTMIESA-N -1 3 224.647 1.192 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)Cc1ccc(O)cc1C ZINC001349969382 981828244 /nfs/dbraw/zinc/82/82/44/981828244.db2.gz LWXPPUKCWYSAJN-SNVBAGLBSA-N -1 3 235.283 1.865 20 30 BDEDHM C#Cc1cccnc1NC(=S)[N-]C(=O)OCC ZINC001195455516 982267604 /nfs/dbraw/zinc/26/76/04/982267604.db2.gz XDFGSKSSTPWVQD-UHFFFAOYSA-N -1 3 249.295 1.506 20 30 BDEDHM C[C@H](CC(=O)[O-])NCC1(C#N)CCCC1 ZINC001589008102 982570701 /nfs/dbraw/zinc/57/07/01/982570701.db2.gz DFEITJXPXYUCAR-SECBINFHSA-N -1 3 210.277 1.523 20 30 BDEDHM C=C[C@H](C(=O)[O-])N1CCOC2(CCCC2)C1 ZINC001588669302 983810340 /nfs/dbraw/zinc/81/03/40/983810340.db2.gz IMUZFAHTHDNPKA-SNVBAGLBSA-N -1 3 225.288 1.271 20 30 BDEDHM N#Cc1nn(-c2c([O-])cccc2Cl)cc1N ZINC001215983116 970886688 /nfs/dbraw/zinc/88/66/88/970886688.db2.gz LUFFVKSUXVUXKF-UHFFFAOYSA-N -1 3 234.646 1.685 20 30 BDEDHM C=CCC(C)(C)C(=O)N=c1ncnc2[nH][n-]cc1-2 ZINC001144061564 972537279 /nfs/dbraw/zinc/53/72/79/972537279.db2.gz MKBFCNPBWDBDNY-UHFFFAOYSA-N -1 3 245.286 1.267 20 30 BDEDHM 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587054070 /nfs/dbraw/zinc/05/40/70/587054070.db2.gz IBQXLRUHOHZCEF-UHFFFAOYSA-N -1 3 235.258 1.584 20 30 BDEDHM C=CCO[N-]C(=O)[C@@H]1CCN1C1CCCC1 ZINC000823421254 587221092 /nfs/dbraw/zinc/22/10/92/587221092.db2.gz SEOZIKFWLATVFD-NSHDSACASA-N -1 3 224.304 1.237 20 30 BDEDHM C=C(C)CN1CC[C@H]2CC[C@@H](C1)N2C(=O)[O-] ZINC000823480915 587224988 /nfs/dbraw/zinc/22/49/88/587224988.db2.gz SCROMPZDBMHOIY-MNOVXSKESA-N -1 3 224.304 1.779 20 30 BDEDHM C=CCC[C@H](O)CN1CCC(NC(=O)[O-])CC1 ZINC000823496468 587227292 /nfs/dbraw/zinc/22/72/92/587227292.db2.gz JWGYHVISYIKLBI-NSHDSACASA-N -1 3 242.319 1.046 20 30 BDEDHM C=CCC[C@H](O)CN1CCC[C@@H]1CNC(=O)[O-] ZINC000823497172 587227425 /nfs/dbraw/zinc/22/74/25/587227425.db2.gz XOUGCIRHOUNKEL-MNOVXSKESA-N -1 3 242.319 1.046 20 30 BDEDHM C#CCCCOc1ccc(-c2nnn[n-]2)c(F)c1 ZINC000823840673 587242193 /nfs/dbraw/zinc/24/21/93/587242193.db2.gz BABFXUWLIPNNEH-UHFFFAOYSA-N -1 3 246.245 1.798 20 30 BDEDHM C#CCCCOc1ccc(-c2nn[n-]n2)c(F)c1 ZINC000823840673 587242194 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CCc1cc(=O)[n-]c(CN2CC[C@](C)(C#N)C2)n1 ZINC000595840912 348375443 /nfs/dbraw/zinc/37/54/43/348375443.db2.gz RERMMCVEHKKQNA-CYBMUJFWSA-N -1 3 246.314 1.480 20 30 BDEDHM CC(C)(CO)CN=c1[n-]c(C#N)c(Cl)s1 ZINC000596168060 348460430 /nfs/dbraw/zinc/46/04/30/348460430.db2.gz ONZXZILCBSGJGC-UHFFFAOYSA-N -1 3 245.735 1.520 20 30 BDEDHM C=C1CCN(C(=O)c2cc(C)nc(=O)[n-]2)CC1 ZINC000268727380 187398327 /nfs/dbraw/zinc/39/83/27/187398327.db2.gz GLLNGVLQRHKROF-UHFFFAOYSA-N -1 3 233.271 1.283 20 30 BDEDHM C[C@@]1(C#N)CCN(c2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC000596530545 348567531 /nfs/dbraw/zinc/56/75/31/348567531.db2.gz FEUHNQDHJBVBMZ-NSHDSACASA-N -1 3 248.242 1.435 20 30 BDEDHM C[C@H](CC#N)C(=O)Nc1ccccc1[O-] ZINC000596882434 348628612 /nfs/dbraw/zinc/62/86/12/348628612.db2.gz RHOVUFQZNQZDEC-MRVPVSSYSA-N -1 3 204.229 1.880 20 30 BDEDHM C[C@@H](CC#N)C(=O)N=c1cc2ccccn2[n-]1 ZINC000597643279 348773314 /nfs/dbraw/zinc/77/33/14/348773314.db2.gz MJRVRVKYNGYOSQ-VIFPVBQESA-N -1 3 228.255 1.244 20 30 BDEDHM N#CCCCNC(=O)c1ccc2[nH][n-]c(=O)c2c1 ZINC000597490973 348750443 /nfs/dbraw/zinc/75/04/43/348750443.db2.gz BMNVRIDIFFNRIM-UHFFFAOYSA-N -1 3 244.254 1.302 20 30 BDEDHM CCN(C(=O)c1cccc2[n-]nnc21)[C@H](C)C#N ZINC000598357037 348941059 /nfs/dbraw/zinc/94/10/59/348941059.db2.gz CZAALRBHLOIAPB-MRVPVSSYSA-N -1 3 243.270 1.332 20 30 BDEDHM CCN(C(=O)c1cccc2nn[n-]c21)[C@H](C)C#N ZINC000598357037 348941061 /nfs/dbraw/zinc/94/10/61/348941061.db2.gz CZAALRBHLOIAPB-MRVPVSSYSA-N -1 3 243.270 1.332 20 30 BDEDHM CCN(C(=O)c1cccc2n[n-]nc21)[C@H](C)C#N ZINC000598357037 348941063 /nfs/dbraw/zinc/94/10/63/348941063.db2.gz CZAALRBHLOIAPB-MRVPVSSYSA-N -1 3 243.270 1.332 20 30 BDEDHM COc1ccc(C(=O)NC[C@H](C)C#N)c([O-])c1 ZINC000054156898 323202864 /nfs/dbraw/zinc/20/28/64/323202864.db2.gz PKJRXUAFAFNXHJ-MRVPVSSYSA-N -1 3 234.255 1.290 20 30 BDEDHM C[C@]1(C#N)CCN(C(=O)c2cc(F)c[n-]c2=O)C1 ZINC000598776937 349040982 /nfs/dbraw/zinc/04/09/82/349040982.db2.gz QAXWOHVLTAJYIK-GFCCVEGCSA-N -1 3 249.245 1.302 20 30 BDEDHM CC[C@H](CC#N)NC(=O)c1cc(F)c[n-]c1=O ZINC000598696764 349018415 /nfs/dbraw/zinc/01/84/15/349018415.db2.gz AFRBPRNGLDBTPW-MRVPVSSYSA-N -1 3 237.234 1.348 20 30 BDEDHM CCN(Cc1ccccc1C#N)[C@@H](C)C(=O)[O-] ZINC000598680292 349022049 /nfs/dbraw/zinc/02/20/49/349022049.db2.gz UZTGWBLQNMIYSA-JTQLQIEISA-N -1 3 232.283 1.853 20 30 BDEDHM Cc1cccc([O-])c1C(=O)N(CC#N)C1CC1 ZINC000599155443 349107643 /nfs/dbraw/zinc/10/76/43/349107643.db2.gz STKNREPGNHWDJT-UHFFFAOYSA-N -1 3 230.267 1.829 20 30 BDEDHM Cc1cccc([O-])c1C(=O)NCC1(C#N)CC1 ZINC000599876380 349266059 /nfs/dbraw/zinc/26/60/59/349266059.db2.gz GUYKHMQNZLTZJM-UHFFFAOYSA-N -1 3 230.267 1.734 20 30 BDEDHM C[C@H](CC#N)n1ncc2cc([O-])ccc2c1=O ZINC000601936260 349390497 /nfs/dbraw/zinc/39/04/97/349390497.db2.gz QRVSDPXPDNVOJD-MRVPVSSYSA-N -1 3 229.239 1.577 20 30 BDEDHM C[C@H](C#N)Cn1ncc2cc([O-])ccc2c1=O ZINC000601933734 349387451 /nfs/dbraw/zinc/38/74/51/349387451.db2.gz SFAMMPNWKTYDAA-MRVPVSSYSA-N -1 3 229.239 1.262 20 30 BDEDHM C=CCCC(=O)[N-]OCCC(F)(F)F ZINC000154942923 191079320 /nfs/dbraw/zinc/07/93/20/191079320.db2.gz RASPDBDIHSUDQV-UHFFFAOYSA-N -1 3 211.183 1.953 20 30 BDEDHM C[C@@H]1C[C@H]1[N-]S(=O)(=O)c1ccc(C#N)s1 ZINC000230339417 350898781 /nfs/dbraw/zinc/89/87/81/350898781.db2.gz RJYFRTKVBGVHOI-HTRCEHHLSA-N -1 3 242.325 1.306 20 30 BDEDHM Cc1ncc(C(=O)[N-]O)c(Cl)c1Cl ZINC000306788036 351038532 /nfs/dbraw/zinc/03/85/32/351038532.db2.gz NSYIXOFEAAZNTL-UHFFFAOYSA-N -1 3 221.043 1.816 20 30 BDEDHM Cc1ccc(C(=O)N[C@H](C#N)C(C)C)c([O-])c1O ZINC000272851467 351497567 /nfs/dbraw/zinc/49/75/67/351497567.db2.gz SOOHMSJNLQWEHP-SNVBAGLBSA-N -1 3 248.282 1.684 20 30 BDEDHM CCCN(CC#N)C(=O)c1ccc([O-])c(OC)c1 ZINC000272589586 351486575 /nfs/dbraw/zinc/48/65/75/351486575.db2.gz HYTJZOFHLNZLOX-UHFFFAOYSA-N -1 3 248.282 1.777 20 30 BDEDHM C[C@@H](CC#N)NC(=O)c1cc(F)cc2nn[n-]c21 ZINC000277347451 351700851 /nfs/dbraw/zinc/70/08/51/351700851.db2.gz DYLYOWDLIKDYCE-LURJTMIESA-N -1 3 247.233 1.129 20 30 BDEDHM C[C@@H](CC#N)NC(=O)c1cc(F)cc2[n-]nnc21 ZINC000277347451 351700853 /nfs/dbraw/zinc/70/08/53/351700853.db2.gz DYLYOWDLIKDYCE-LURJTMIESA-N -1 3 247.233 1.129 20 30 BDEDHM C[C@@H](CC#N)NC(=O)c1cc(F)cc2n[n-]nc21 ZINC000277347451 351700856 /nfs/dbraw/zinc/70/08/56/351700856.db2.gz DYLYOWDLIKDYCE-LURJTMIESA-N -1 3 247.233 1.129 20 30 BDEDHM Cc1cc(=O)[n-]c([C@H](C)N(C)C[C@H](C)C#N)n1 ZINC000279381076 351811304 /nfs/dbraw/zinc/81/13/04/351811304.db2.gz HJLBOVLZKFZGQN-SCZZXKLOSA-N -1 3 234.303 1.643 20 30 BDEDHM C=CCC1(C(=O)[N-]OCCCOC)CCC1 ZINC000287779644 352133820 /nfs/dbraw/zinc/13/38/20/352133820.db2.gz KITPOWKDPKPWMB-UHFFFAOYSA-N -1 3 227.304 1.817 20 30 BDEDHM N#Cc1cccc(CNC2(C(=O)[O-])CC2)c1 ZINC000203649478 352453481 /nfs/dbraw/zinc/45/34/81/352453481.db2.gz RGWMVXLJJBSXKY-UHFFFAOYSA-N -1 3 216.240 1.265 20 30 BDEDHM C=C(Cl)CN1CCCC[C@H]1C(=O)[O-] ZINC000035299428 188060807 /nfs/dbraw/zinc/06/08/07/188060807.db2.gz KGCTYFWUNGVLMW-QMMMGPOBSA-N -1 3 203.669 1.678 20 30 BDEDHM C=CC[C@@H](CO)NC(=O)c1ccc(CC)cc1[O-] ZINC000189702211 188081206 /nfs/dbraw/zinc/08/12/06/188081206.db2.gz ADKUIZFMCGDMSV-NSHDSACASA-N -1 3 249.310 1.621 20 30 BDEDHM C=CCCCC(=O)[N-]OCCSC ZINC000279917827 188095651 /nfs/dbraw/zinc/09/56/51/188095651.db2.gz HERICKKETLOIAM-UHFFFAOYSA-N -1 3 203.307 1.754 20 30 BDEDHM CS[C@H](CNC(=O)c1c[n-]nn1)C(C)(C)C ZINC000330834151 353184790 /nfs/dbraw/zinc/18/47/90/353184790.db2.gz RYXCBBFFYNWMDH-MRVPVSSYSA-N -1 3 242.348 1.887 20 30 BDEDHM CS[C@H](CNC(=O)c1cnn[n-]1)C(C)(C)C ZINC000330834151 353184792 /nfs/dbraw/zinc/18/47/92/353184792.db2.gz RYXCBBFFYNWMDH-MRVPVSSYSA-N -1 3 242.348 1.887 20 30 BDEDHM CS[C@H](CNC(=O)c1cn[n-]n1)C(C)(C)C ZINC000330834151 353184795 /nfs/dbraw/zinc/18/47/95/353184795.db2.gz RYXCBBFFYNWMDH-MRVPVSSYSA-N -1 3 242.348 1.887 20 30 BDEDHM O=C(C[C@@H]1CCOC1)NCc1ncccc1[O-] ZINC000329927054 538110858 /nfs/dbraw/zinc/11/08/58/538110858.db2.gz LGNOQKKDCDTUHN-VIFPVBQESA-N -1 3 236.271 1.670 20 30 BDEDHM CO[C@@H](C)CNC(=O)c1csc(=O)[n-]1 ZINC000331016501 353212641 /nfs/dbraw/zinc/21/26/41/353212641.db2.gz PNPITFNAJDEBPI-YFKPBYRVSA-N -1 3 216.262 1.188 20 30 BDEDHM Cc1cccc(C(=O)NC[C@H](C)C#N)c1[O-] ZINC000054156913 353330989 /nfs/dbraw/zinc/33/09/89/353330989.db2.gz PTWZQHSALUHXLL-MRVPVSSYSA-N -1 3 218.256 1.590 20 30 BDEDHM C=CC[C@@H](C)NC(=O)c1cc(F)cc2nn[n-]c21 ZINC000282908051 353486925 /nfs/dbraw/zinc/48/69/25/353486925.db2.gz XFPLNRXEIITBHM-SSDOTTSWSA-N -1 3 248.261 1.791 20 30 BDEDHM C=CC[C@@H](C)NC(=O)c1cc(F)cc2[n-]nnc21 ZINC000282908051 353486926 /nfs/dbraw/zinc/48/69/26/353486926.db2.gz XFPLNRXEIITBHM-SSDOTTSWSA-N -1 3 248.261 1.791 20 30 BDEDHM C=CC[C@@H](C)NC(=O)c1cc(F)cc2n[n-]nc21 ZINC000282908051 353486927 /nfs/dbraw/zinc/48/69/27/353486927.db2.gz XFPLNRXEIITBHM-SSDOTTSWSA-N -1 3 248.261 1.791 20 30 BDEDHM C#Cc1ccccc1CC(=O)[N-]OCC ZINC000289579452 353632527 /nfs/dbraw/zinc/63/25/27/353632527.db2.gz RDVDGGWWMQERPX-UHFFFAOYSA-N -1 3 203.241 1.278 20 30 BDEDHM C=C[C@@H](CO)NC(=O)c1ccc(CC)cc1[O-] ZINC000290498526 353657365 /nfs/dbraw/zinc/65/73/65/353657365.db2.gz FVWSPTXMVDQNRL-JTQLQIEISA-N -1 3 235.283 1.231 20 30 BDEDHM C#CC[N-]S(=O)(=O)c1cc(C)c(Cl)s1 ZINC000231811376 353663109 /nfs/dbraw/zinc/66/31/09/353663109.db2.gz QPGHYDULEGNYAQ-UHFFFAOYSA-N -1 3 249.744 1.621 20 30 BDEDHM CC#CCCCC(=O)[N-]OCCCC(=O)OC ZINC000290756154 353669511 /nfs/dbraw/zinc/66/95/11/353669511.db2.gz VAKGXEGQZYIJIQ-UHFFFAOYSA-N -1 3 241.287 1.181 20 30 BDEDHM C#CCO[N-]C(=O)[C@@H]1C[C@H]1c1sccc1C ZINC000291274076 353684413 /nfs/dbraw/zinc/68/44/13/353684413.db2.gz OBSHGVQEBPRGQO-NXEZZACHSA-N -1 3 235.308 1.841 20 30 BDEDHM C#CCO[N-]C(=O)[C@H]1CCCC[C@H]1CC ZINC000291324943 353686419 /nfs/dbraw/zinc/68/64/19/353686419.db2.gz TYZMLHCNDUJIIN-MNOVXSKESA-N -1 3 209.289 1.884 20 30 BDEDHM C=CCC(F)(F)C(=O)Nc1nnc(SC)[n-]1 ZINC000292865440 353727694 /nfs/dbraw/zinc/72/76/94/353727694.db2.gz AZXLLALAZVSDEP-UHFFFAOYSA-N -1 3 248.258 1.677 20 30 BDEDHM C=CCC(F)(F)C(=O)Nc1nc(SC)n[n-]1 ZINC000292865440 353727695 /nfs/dbraw/zinc/72/76/95/353727695.db2.gz AZXLLALAZVSDEP-UHFFFAOYSA-N -1 3 248.258 1.677 20 30 BDEDHM C=CCC(F)(F)C(=O)Nc1n[n-]c(SC)n1 ZINC000292865440 353727697 /nfs/dbraw/zinc/72/76/97/353727697.db2.gz AZXLLALAZVSDEP-UHFFFAOYSA-N -1 3 248.258 1.677 20 30 BDEDHM C=CCC(F)(F)C(=O)[N-][C@@H](C)c1nc[nH]n1 ZINC000293511188 353751871 /nfs/dbraw/zinc/75/18/71/353751871.db2.gz XDILDIVDPRHQEV-LURJTMIESA-N -1 3 230.218 1.193 20 30 BDEDHM C#CCC(C)(C)C(=O)Nc1ncccc1[O-] ZINC000185135283 353761512 /nfs/dbraw/zinc/76/15/12/353761512.db2.gz OKAWWJZASACXLY-UHFFFAOYSA-N -1 3 218.256 1.775 20 30 BDEDHM N#Cc1ccc(NCCCc2nc(=O)[n-][nH]2)cc1 ZINC000301507450 181121620 /nfs/dbraw/zinc/12/16/20/181121620.db2.gz BYOJVBKSSCRITH-UHFFFAOYSA-N -1 3 243.270 1.014 20 30 BDEDHM C[C@]1(NC(=O)c2csc(=O)[n-]2)CCCOC1 ZINC000329985777 356154965 /nfs/dbraw/zinc/15/49/65/356154965.db2.gz RIJSTENWMJRCFQ-JTQLQIEISA-N -1 3 242.300 1.722 20 30 BDEDHM Cc1nc(CC2CC2)oc1C(=O)[N-]c1nc[nH]n1 ZINC000330016407 356160165 /nfs/dbraw/zinc/16/01/65/356160165.db2.gz PMRJVQCSQOXMRV-UHFFFAOYSA-N -1 3 247.258 1.690 20 30 BDEDHM N#CC(=C([O-])c1ccc(C#N)nc1)c1ccccn1 ZINC000115903068 134216315 /nfs/dbraw/zinc/21/63/15/134216315.db2.gz CWPBFBXEUGWOOM-GFCCVEGCSA-N -1 3 248.245 1.838 20 30 BDEDHM C[C@@H](NC(=O)c1c[n-]nn1)c1cccc(C#N)c1 ZINC000610359134 357757248 /nfs/dbraw/zinc/75/72/48/357757248.db2.gz FZLJRYMOMSDVFB-MRVPVSSYSA-N -1 3 241.254 1.167 20 30 BDEDHM C[C@@H](NC(=O)c1cnn[n-]1)c1cccc(C#N)c1 ZINC000610359134 357757250 /nfs/dbraw/zinc/75/72/50/357757250.db2.gz FZLJRYMOMSDVFB-MRVPVSSYSA-N -1 3 241.254 1.167 20 30 BDEDHM C[C@@H](NC(=O)c1cn[n-]n1)c1cccc(C#N)c1 ZINC000610359134 357757252 /nfs/dbraw/zinc/75/72/52/357757252.db2.gz FZLJRYMOMSDVFB-MRVPVSSYSA-N -1 3 241.254 1.167 20 30 BDEDHM N#CCSc1n[n-]c(-c2ccccn2)n1 ZINC000117114332 134220208 /nfs/dbraw/zinc/22/02/08/134220208.db2.gz QWERHBFRBIUBOL-UHFFFAOYSA-N -1 3 217.257 1.482 20 30 BDEDHM C[C@H](C#N)NC(=O)c1cc([O-])ccc1Cl ZINC000235205294 357857664 /nfs/dbraw/zinc/85/76/64/357857664.db2.gz RCSUADUSDBFZEC-ZCFIWIBFSA-N -1 3 224.647 1.687 20 30 BDEDHM C=C(C)CNC(=O)c1ccc2n[n-]nc2c1 ZINC000123039558 134242335 /nfs/dbraw/zinc/24/23/35/134242335.db2.gz PRNYOUURBHMWQL-UHFFFAOYSA-N -1 3 216.244 1.264 20 30 BDEDHM CCC[C@H](C#N)NC(=O)c1ccc(OC)cc1[O-] ZINC000040352176 358235074 /nfs/dbraw/zinc/23/50/74/358235074.db2.gz VBTZGIRKBDLKFV-SECBINFHSA-N -1 3 248.282 1.823 20 30 BDEDHM C=CC(C)(C)CN=c1ncnc2[nH][n-]cc1-2 ZINC000450723249 202247626 /nfs/dbraw/zinc/24/76/26/202247626.db2.gz HNCZTUQAFWWYLD-UHFFFAOYSA-N -1 3 217.276 1.351 20 30 BDEDHM C=CCNC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000047832630 358603792 /nfs/dbraw/zinc/60/37/92/358603792.db2.gz MGRMSVRLFYUUJY-UHFFFAOYSA-N -1 3 228.251 1.444 20 30 BDEDHM Cc1nc(C(C)C)sc1C(=O)N[O-] ZINC000306284570 359517418 /nfs/dbraw/zinc/51/74/18/359517418.db2.gz JLZLTCONHVOJGE-UHFFFAOYSA-N -1 3 200.263 1.694 20 30 BDEDHM C=CCCCN(C)Cc1cnc(C(=O)[O-])cn1 ZINC000629360827 361009839 /nfs/dbraw/zinc/00/98/39/361009839.db2.gz TUCVEYKCELVJFG-UHFFFAOYSA-N -1 3 235.287 1.573 20 30 BDEDHM C=CC[C@@H]1CCN(Cc2cnc(C(=O)[O-])cn2)C1 ZINC000629366840 361014227 /nfs/dbraw/zinc/01/42/27/361014227.db2.gz ZHEYAWIVYVRVJL-SNVBAGLBSA-N -1 3 247.298 1.573 20 30 BDEDHM CC(C)OC(=O)c1cc([O-])cc(C#N)c1 ZINC000614285919 363780738 /nfs/dbraw/zinc/78/07/38/363780738.db2.gz PCSHCGIQUIJCKC-UHFFFAOYSA-N -1 3 205.213 1.829 20 30 BDEDHM C=CCNC(=O)c1ccc(C(C)=O)c([O-])c1 ZINC000436855749 201339581 /nfs/dbraw/zinc/33/95/81/201339581.db2.gz QUDHJCATHIOXHT-UHFFFAOYSA-N -1 3 219.240 1.511 20 30 BDEDHM C=CC(C)(C)CNC(=O)c1cc(F)c[n-]c1=O ZINC000622088219 370702001 /nfs/dbraw/zinc/70/20/01/370702001.db2.gz JSPMMTOFGZXZRL-UHFFFAOYSA-N -1 3 238.262 1.868 20 30 BDEDHM C=C(C)CN(CC)C(=O)c1cccc2[n-]nnc21 ZINC000183388230 367020013 /nfs/dbraw/zinc/02/00/13/367020013.db2.gz UAXPPJPSHQZUNP-UHFFFAOYSA-N -1 3 244.298 1.996 20 30 BDEDHM C=C(C)CN(CC)C(=O)c1cccc2nn[n-]c21 ZINC000183388230 367020017 /nfs/dbraw/zinc/02/00/17/367020017.db2.gz UAXPPJPSHQZUNP-UHFFFAOYSA-N -1 3 244.298 1.996 20 30 BDEDHM C=C(C)CN(CC)C(=O)c1cccc2n[n-]nc21 ZINC000183388230 367020020 /nfs/dbraw/zinc/02/00/20/367020020.db2.gz UAXPPJPSHQZUNP-UHFFFAOYSA-N -1 3 244.298 1.996 20 30 BDEDHM Cc1ccc([O-])c(C(=O)N2CC[C@@](F)(C#N)C2)c1 ZINC000615663882 368197354 /nfs/dbraw/zinc/19/73/54/368197354.db2.gz GNMHQAQTJSYKIK-CYBMUJFWSA-N -1 3 248.257 1.778 20 30 BDEDHM COC(=O)C[C@@H](C)/N=C/c1ccccc1[O-] ZINC000072857083 368782907 /nfs/dbraw/zinc/78/29/07/368782907.db2.gz FKYBWLODJWRULA-TVNQGELYSA-N -1 3 221.256 1.763 20 30 BDEDHM Cc1cc(=O)[n-]c([C@H](C)N[C@H]2CCC[C@H]2C#N)n1 ZINC000459453849 203283731 /nfs/dbraw/zinc/28/37/31/203283731.db2.gz CRNVOAUINMEEOA-DCAQKATOSA-N -1 3 246.314 1.834 20 30 BDEDHM Cc1ccc(CN2CC[C@@H](C(=O)[O-])C2)cc1C#N ZINC000600703390 369559630 /nfs/dbraw/zinc/55/96/30/369559630.db2.gz VVTRYUPUCKOHHT-GFCCVEGCSA-N -1 3 244.294 1.773 20 30 BDEDHM C=C[C@H](C)[N-]S(=O)(=O)c1cccc(C)c1F ZINC000313228392 384082885 /nfs/dbraw/zinc/08/28/85/384082885.db2.gz QPRPAQBUSLCSRO-VIFPVBQESA-N -1 3 243.303 1.987 20 30 BDEDHM C[C@@H](CC#N)N(C)C(=O)/C=C/c1cncc([O-])c1 ZINC000179480614 384294158 /nfs/dbraw/zinc/29/41/58/384294158.db2.gz IQLSNFROUJYKPV-FSIBCCDJSA-N -1 3 245.282 1.561 20 30 BDEDHM C=CC[C@H](CO)NC(=O)c1cccc(CC)c1[O-] ZINC000521391752 384444626 /nfs/dbraw/zinc/44/46/26/384444626.db2.gz XYWXOTNRPGMLMU-LLVKDONJSA-N -1 3 249.310 1.621 20 30 BDEDHM C=CCCCn1cc(Cl)c(=O)[n-]c1=O ZINC000085633026 384550124 /nfs/dbraw/zinc/55/01/24/384550124.db2.gz UYCCNBAZRPINSW-UHFFFAOYSA-N -1 3 214.652 1.156 20 30 BDEDHM C#C[C@H]1COCCN1C(=O)c1cc([O-])ccc1F ZINC000491788557 384714766 /nfs/dbraw/zinc/71/47/66/384714766.db2.gz XVXNNBJWWLQLDK-VIFPVBQESA-N -1 3 249.241 1.006 20 30 BDEDHM Cc1cccc(C(=O)N2CCO[C@@H](C#N)C2)c1[O-] ZINC000106292393 384853119 /nfs/dbraw/zinc/85/31/19/384853119.db2.gz SCGAYJKDEIKSFM-JTQLQIEISA-N -1 3 246.266 1.065 20 30 BDEDHM CCN(CCC#N)Cc1nc(C)ccc1[O-] ZINC000127603074 384923337 /nfs/dbraw/zinc/92/33/37/384923337.db2.gz PRFWUCGUQUDGHF-UHFFFAOYSA-N -1 3 219.288 1.831 20 30 BDEDHM CN1C[C@H](/N=C/c2ccccc2[O-])CCC1=O ZINC000150939463 385071401 /nfs/dbraw/zinc/07/14/01/385071401.db2.gz HVBOSVLUNPQKTQ-GYBQTFJISA-N -1 3 232.283 1.432 20 30 BDEDHM Cc1ncc(CNc2cccc(C#N)n2)c(=O)[n-]1 ZINC000343611258 385259302 /nfs/dbraw/zinc/25/93/02/385259302.db2.gz VCMUHDMNDQKKHX-UHFFFAOYSA-N -1 3 241.254 1.369 20 30 BDEDHM C=CCCS(=O)(=O)[N-]c1cnn(C)c1C ZINC000179024260 385362213 /nfs/dbraw/zinc/36/22/13/385362213.db2.gz FBULLHRCAFZCMW-UHFFFAOYSA-N -1 3 229.305 1.046 20 30 BDEDHM CC(C)(C)[C@@H](C#N)NC(=O)c1ccc(O)cc1[O-] ZINC000155137780 385376495 /nfs/dbraw/zinc/37/64/95/385376495.db2.gz AMCHNWKYQFTGIU-LLVKDONJSA-N -1 3 248.282 1.766 20 30 BDEDHM N#Cc1cscc1C(=O)[N-]c1cnoc1 ZINC000590201053 385436682 /nfs/dbraw/zinc/43/66/82/385436682.db2.gz JKXVXJYBQHNBEY-UHFFFAOYSA-N -1 3 219.225 1.860 20 30 BDEDHM N#CC1(CNC(=O)Cc2cncc([O-])c2)CCC1 ZINC000519638544 386513601 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YMTUZPRCJLTHPU-UHFFFAOYSA-N -1 3 240.310 1.799 20 30 BDEDHM [O-]c1ccccc1C=NOC1CCOCC1 ZINC000774451927 585659526 /nfs/dbraw/zinc/65/95/26/585659526.db2.gz VEOGBFLDUYNGPP-UHFFFAOYSA-N -1 3 221.256 1.922 20 30 BDEDHM Cc1n[n-]nc1C(=O)OCCCC(C)(C)C#N ZINC000805547407 585680988 /nfs/dbraw/zinc/68/09/88/585680988.db2.gz YWXHBLCAYACNRA-UHFFFAOYSA-N -1 3 236.275 1.600 20 30 BDEDHM CC(=O)[C@H](C)OC(=O)c1cc([O-])cc(C#N)c1 ZINC000776276374 585694516 /nfs/dbraw/zinc/69/45/16/585694516.db2.gz ZUGBLBWJFHRSQQ-QMMMGPOBSA-N -1 3 233.223 1.398 20 30 BDEDHM CCCOC(=O)c1cc([O-])cc(C#N)c1 ZINC000776273942 585694543 /nfs/dbraw/zinc/69/45/43/585694543.db2.gz KVWJTOUNEFPGCE-UHFFFAOYSA-N -1 3 205.213 1.831 20 30 BDEDHM O=c1ccccn1N=Cc1cccc(O)c1[O-] ZINC000776793089 585705707 /nfs/dbraw/zinc/70/57/07/585705707.db2.gz XCUPCUYWUZQGLD-UHFFFAOYSA-N -1 3 230.223 1.142 20 30 BDEDHM COC[C@H](C)NN=Cc1nc(C)ccc1[O-] ZINC000777893987 585722561 /nfs/dbraw/zinc/72/25/61/585722561.db2.gz YPXVBIFNDQGSAJ-VIFPVBQESA-N -1 3 223.276 1.054 20 30 BDEDHM COC[C@H](C)NN=Cc1ccc(O)cc1[O-] ZINC000777902602 585723185 /nfs/dbraw/zinc/72/31/85/585723185.db2.gz KVAOOOYNNFRJOV-QMMMGPOBSA-N -1 3 224.260 1.056 20 30 BDEDHM N#C[C@@H](OC(=O)c1cnn[n-]1)C1CCCCC1 ZINC000805603723 585729690 /nfs/dbraw/zinc/72/96/90/585729690.db2.gz NUGWWOWUCFSZPW-SNVBAGLBSA-N -1 3 234.259 1.434 20 30 BDEDHM N#C[C@@H](OC(=O)c1c[n-]nn1)C1CCCCC1 ZINC000805603723 585729691 /nfs/dbraw/zinc/72/96/91/585729691.db2.gz NUGWWOWUCFSZPW-SNVBAGLBSA-N -1 3 234.259 1.434 20 30 BDEDHM N#C[C@H](OC(=O)c1cnn[n-]1)C1CCCCC1 ZINC000805603721 585729886 /nfs/dbraw/zinc/72/98/86/585729886.db2.gz NUGWWOWUCFSZPW-JTQLQIEISA-N -1 3 234.259 1.434 20 30 BDEDHM N#C[C@H](OC(=O)c1c[n-]nn1)C1CCCCC1 ZINC000805603721 585729887 /nfs/dbraw/zinc/72/98/87/585729887.db2.gz NUGWWOWUCFSZPW-JTQLQIEISA-N -1 3 234.259 1.434 20 30 BDEDHM C=C[C@H](C)NC(=O)/C=C/c1cncc([O-])c1 ZINC000779668969 585758763 /nfs/dbraw/zinc/75/87/63/585758763.db2.gz CSKCJTHDYKWGPV-MOVJSRMASA-N -1 3 218.256 1.491 20 30 BDEDHM [O-]c1ccc(F)cc1C=NN[C@H]1CCCOC1 ZINC000780263436 585775990 /nfs/dbraw/zinc/77/59/90/585775990.db2.gz ZAPNUUTXGZVXQA-NSHDSACASA-N -1 3 238.262 1.634 20 30 BDEDHM COc1ccc(NN=Cc2ccc([O-])cn2)nc1 ZINC000780267183 585776061 /nfs/dbraw/zinc/77/60/61/585776061.db2.gz HFDJPULBAAJYBU-UHFFFAOYSA-N -1 3 244.254 1.637 20 30 BDEDHM C[C@@H]1CCC[C@H](Cn2ccc(C=N[O-])nc2=O)C1 ZINC000781615433 585800604 /nfs/dbraw/zinc/80/06/04/585800604.db2.gz WPODKWWQTGBQFA-MNOVXSKESA-N -1 3 249.314 1.878 20 30 BDEDHM CCC[C@](C)(NC(=O)OC(C)(C)C)C(=O)N[O-] ZINC000782170066 585808739 /nfs/dbraw/zinc/80/87/39/585808739.db2.gz UZNXIQKEWMRBLS-NSHDSACASA-N -1 3 246.307 1.575 20 30 BDEDHM CCc1cccc2c(CC(=O)N[O-])c[nH]c21 ZINC000782170019 585808783 /nfs/dbraw/zinc/80/87/83/585808783.db2.gz UVDHECIKFQHNOR-UHFFFAOYSA-N -1 3 218.256 1.778 20 30 BDEDHM CO[C@@H](C)c1nc(C)c(C(=O)N[O-])s1 ZINC000782172168 585809288 /nfs/dbraw/zinc/80/92/88/585809288.db2.gz MGDZCHSHUGRBNU-YFKPBYRVSA-N -1 3 216.262 1.278 20 30 BDEDHM 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C=C[C@@H](C(=O)[O-])N1CCN([C@@H](C)CC)CC1 ZINC000301019322 963050543 /nfs/dbraw/zinc/05/05/43/963050543.db2.gz JJTQMLFQQZQEIK-QWRGUYRKSA-N -1 3 226.320 1.042 20 30 BDEDHM C=C[C@H](C(=O)[O-])N1CCC[C@@H](C(F)(F)F)C1 ZINC000301019017 963051285 /nfs/dbraw/zinc/05/12/85/963051285.db2.gz JGRPXMJJMVLJQT-HTQZYQBOSA-N -1 3 237.221 1.900 20 30 BDEDHM C=C[C@H](C(=O)[O-])N1CCN([C@@H](C)CC)CC1 ZINC000301019323 963051423 /nfs/dbraw/zinc/05/14/23/963051423.db2.gz JJTQMLFQQZQEIK-WDEREUQCSA-N -1 3 226.320 1.042 20 30 BDEDHM C=C[C@@H](Oc1cccc([O-])c1F)C(=O)OC ZINC001233870405 965596013 /nfs/dbraw/zinc/59/60/13/965596013.db2.gz CIHAUXPKWUXTLW-MRVPVSSYSA-N -1 3 226.203 1.638 20 30 BDEDHM C=C(C)c1ccc2nc(C(=O)OC)nc-2[n-]1 ZINC001240836615 968754824 /nfs/dbraw/zinc/75/48/24/968754824.db2.gz SWSGTYCDHLUSPB-UHFFFAOYSA-N -1 3 217.228 1.778 20 30 BDEDHM C#C[C@H](C)[N-]S(=O)(=O)c1cnccc1Cl ZINC000166662209 969514616 /nfs/dbraw/zinc/51/46/16/969514616.db2.gz HQWUPUYPNBKLRM-ZETCQYMHSA-N -1 3 244.703 1.035 20 30 BDEDHM C#C[C@H](CCCC)Oc1ccc(=O)[n-]n1 ZINC001227093164 975266329 /nfs/dbraw/zinc/26/63/29/975266329.db2.gz HNVLSAJXSNXYSD-SECBINFHSA-N -1 3 206.245 1.753 20 30 BDEDHM C#C[C@H](CC)Oc1nc(=O)[n-]c2c1SCC2 ZINC001230793317 977337299 /nfs/dbraw/zinc/33/72/99/977337299.db2.gz ZHCIINNZBBEVKG-SSDOTTSWSA-N -1 3 236.296 1.621 20 30 BDEDHM N#C[C@@H]1CCCN1Cc1sc(=O)[n-]c1Cl ZINC001237162441 979824702 /nfs/dbraw/zinc/82/47/02/979824702.db2.gz UQZKYAUCBCFCRI-LURJTMIESA-N -1 3 243.719 1.990 20 30 BDEDHM CO[C@@H]1CCC[C@H]([C@@H](NCCC#N)C(=O)[O-])C1 ZINC001606738281 980039663 /nfs/dbraw/zinc/03/96/63/980039663.db2.gz CCDVHWMWELOHLQ-HBNTYKKESA-N -1 3 240.303 1.148 20 30 BDEDHM C#C[C@H](CC)NCc1ccc(C(=O)[O-])n1C ZINC001588369884 983317746 /nfs/dbraw/zinc/31/77/46/983317746.db2.gz ZKYLYGAWLMNZFF-SECBINFHSA-N -1 3 220.272 1.225 20 30 BDEDHM COCn1cc(Nc2cc(C#N)ccc2[O-])cn1 ZINC001216575569 971131412 /nfs/dbraw/zinc/13/14/12/971131412.db2.gz NCCQWVBLZACUGJ-UHFFFAOYSA-N -1 3 244.254 1.808 20 30 BDEDHM 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C=C(C)c1ccc2[n-]c(C(=O)OC)nc2n1 ZINC001240836615 968754805 /nfs/dbraw/zinc/75/48/05/968754805.db2.gz SWSGTYCDHLUSPB-UHFFFAOYSA-N -1 3 217.228 1.778 20 30 BDEDHM C=C[C@](C)(O)CNc1ncc(F)cc1[O-] ZINC001252545466 968780916 /nfs/dbraw/zinc/78/09/16/968780916.db2.gz KBKKLFDDLKGRIR-JTQLQIEISA-N -1 3 212.224 1.275 20 30 BDEDHM Cc1ncc(Nc2ccc(C#N)nc2)c(=O)[n-]1 ZINC001209559799 969545426 /nfs/dbraw/zinc/54/54/26/969545426.db2.gz TUMYFDJQBLLOCX-UHFFFAOYSA-N -1 3 227.227 1.501 20 30 BDEDHM N#Cc1ccnnc1Nc1cccc(F)c1[O-] ZINC001210194770 969827355 /nfs/dbraw/zinc/82/73/55/969827355.db2.gz DVPMXYLLHOYGEL-UHFFFAOYSA-N -1 3 230.202 1.937 20 30 BDEDHM N#Cc1ccc(F)c(Nc2cnc[n-]c2=O)c1 ZINC001214593893 970514832 /nfs/dbraw/zinc/51/48/32/970514832.db2.gz RWKMDEHXWROWBG-UHFFFAOYSA-N -1 3 230.202 1.937 20 30 BDEDHM CC(C)(S)CNc1ccc(=S)[n-]n1 ZINC001170304988 970694348 /nfs/dbraw/zinc/69/43/48/970694348.db2.gz GYIHTPSSIRIMTH-UHFFFAOYSA-N -1 3 215.347 1.886 20 30 BDEDHM N#Cc1cc(NC(=O)c2cc[nH]n2)ccc1[O-] 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ZINC001228696567 976443417 /nfs/dbraw/zinc/44/34/17/976443417.db2.gz AKGPDYQJFSHKKJ-QMMMGPOBSA-N -1 3 216.244 1.820 20 30 BDEDHM Cc1nc(O[C@@H](C)CS)c(C)c(=O)[n-]1 ZINC001229686438 976950676 /nfs/dbraw/zinc/95/06/76/976950676.db2.gz ATGAAMXEKROTJM-YFKPBYRVSA-N -1 3 214.290 1.496 20 30 BDEDHM C#C[C@@H](C)Oc1ccccc1-c1nnn[n-]1 ZINC001229953714 977037535 /nfs/dbraw/zinc/03/75/35/977037535.db2.gz CTRXAMBLCGFFOX-MRVPVSSYSA-N -1 3 214.228 1.267 20 30 BDEDHM C#C[C@@H](C)Oc1ccccc1-c1nn[n-]n1 ZINC001229953714 977037546 /nfs/dbraw/zinc/03/75/46/977037546.db2.gz CTRXAMBLCGFFOX-MRVPVSSYSA-N -1 3 214.228 1.267 20 30 BDEDHM C#C[C@H](C)Oc1ccccc1-c1nnn[n-]1 ZINC001229956172 977038200 /nfs/dbraw/zinc/03/82/00/977038200.db2.gz CTRXAMBLCGFFOX-QMMMGPOBSA-N -1 3 214.228 1.267 20 30 BDEDHM C#C[C@H](C)Oc1ccccc1-c1nn[n-]n1 ZINC001229956172 977038210 /nfs/dbraw/zinc/03/82/10/977038210.db2.gz CTRXAMBLCGFFOX-QMMMGPOBSA-N -1 3 214.228 1.267 20 30 BDEDHM C=CC(C=C)Oc1ccc(-c2nn[n-]n2)cc1 ZINC001231074541 977461423 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979236996 /nfs/dbraw/zinc/23/69/96/979236996.db2.gz BWKXBXZXUYKTML-UHFFFAOYSA-N -1 3 245.290 1.281 20 30 BDEDHM C=CC(C)(C)Nc1cc(C)c(-c2nnn[n-]2)cn1 ZINC001602789951 979237573 /nfs/dbraw/zinc/23/75/73/979237573.db2.gz BWGSOMDDTIWYMR-UHFFFAOYSA-N -1 3 244.302 1.947 20 30 BDEDHM C=CC(C)(C)Nc1cc(C)c(-c2nn[n-]n2)cn1 ZINC001602789951 979237582 /nfs/dbraw/zinc/23/75/82/979237582.db2.gz BWGSOMDDTIWYMR-UHFFFAOYSA-N -1 3 244.302 1.947 20 30 BDEDHM C=CCCN(C)c1cc(C)c(-c2nnn[n-]2)cn1 ZINC001602841144 979297395 /nfs/dbraw/zinc/29/73/95/979297395.db2.gz OVASOEDIPMXPGW-UHFFFAOYSA-N -1 3 244.302 1.582 20 30 BDEDHM C=CCCN(C)c1cc(C)c(-c2nn[n-]n2)cn1 ZINC001602841144 979297411 /nfs/dbraw/zinc/29/74/11/979297411.db2.gz OVASOEDIPMXPGW-UHFFFAOYSA-N -1 3 244.302 1.582 20 30 BDEDHM C=C[C@@H]1OCC[C@H]1NCc1occc1C(=O)[O-] ZINC001602944610 979325352 /nfs/dbraw/zinc/32/53/52/979325352.db2.gz DETWHLOSZSHUTP-ZJUUUORDSA-N -1 3 237.255 1.411 20 30 BDEDHM C[C@](CC(=O)[O-])(NCCCC#N)c1cccnc1 ZINC001604087883 979569267 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/nfs/dbraw/zinc/34/32/62/385343262.db2.gz CKIDWULOSMSWRS-UHFFFAOYSA-N -1 3 216.240 1.296 20 30 BDEDHM Cc1ccc([O-])c(CN2CCC(C#N)CC2)n1 ZINC000123683530 385904682 /nfs/dbraw/zinc/90/46/82/385904682.db2.gz OYOVIXUUYSVIMZ-UHFFFAOYSA-N -1 3 231.299 1.831 20 30 BDEDHM C#CC(C)(C)NC(=O)c1ccc([O-])c(OC)c1 ZINC000275990365 386258682 /nfs/dbraw/zinc/25/86/82/386258682.db2.gz MWDRWNIPIVQWOJ-UHFFFAOYSA-N -1 3 233.267 1.542 20 30 BDEDHM C#CCN(C)C(=O)c1ccc2c(c1[O-])CCCC2 ZINC000191036389 386368597 /nfs/dbraw/zinc/36/85/97/386368597.db2.gz KYQRYOSDSUGWHB-UHFFFAOYSA-N -1 3 243.306 1.976 20 30 BDEDHM COc1cc(C(=O)N[C@@H](C)CC#N)ccc1[O-] ZINC000442660674 386408773 /nfs/dbraw/zinc/40/87/73/386408773.db2.gz SSYQRWMSJZHFRZ-QMMMGPOBSA-N -1 3 234.255 1.433 20 30 BDEDHM C=CCn1c(SC[C@@H](CC)OC)n[n-]c1=O ZINC000416905996 386412650 /nfs/dbraw/zinc/41/26/50/386412650.db2.gz GYOJPXXAVXOMOB-MRVPVSSYSA-N -1 3 243.332 1.687 20 30 BDEDHM Cc1cnc(C(=O)N[C@@H](C)CN(C)C)c([O-])c1 ZINC000330692819 386832871 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1.561 20 30 BDEDHM COC[C@H](C)C(C)N=Nc1nc(C)cc(=O)[n-]1 ZINC000777881989 585722248 /nfs/dbraw/zinc/72/22/48/585722248.db2.gz VFZKSSFRQSXVIM-ZETCQYMHSA-N -1 3 238.291 1.561 20 30 BDEDHM COC[C@@H](C)NN=C(C)c1cc(F)ccc1[O-] ZINC000777902080 585722445 /nfs/dbraw/zinc/72/24/45/585722445.db2.gz NRDSTOADWOZSJR-MRVPVSSYSA-N -1 3 240.278 1.880 20 30 BDEDHM O=C(OCC#Cc1ccc(F)cc1)c1cnn[n-]1 ZINC000805605768 585732280 /nfs/dbraw/zinc/73/22/80/585732280.db2.gz BLNLCZWYLSNLOS-UHFFFAOYSA-N -1 3 245.213 1.152 20 30 BDEDHM O=C(OCC#Cc1ccc(F)cc1)c1c[n-]nn1 ZINC000805605768 585732281 /nfs/dbraw/zinc/73/22/81/585732281.db2.gz BLNLCZWYLSNLOS-UHFFFAOYSA-N -1 3 245.213 1.152 20 30 BDEDHM Cc1cc(C(=O)O[C@@H](C)C#N)ccc1[O-] ZINC000778853422 585741551 /nfs/dbraw/zinc/74/15/51/585741551.db2.gz QCRUVARXIKXWFH-QMMMGPOBSA-N -1 3 205.213 1.770 20 30 BDEDHM Cc1ccc([O-])c(C=NNc2ccncc2)n1 ZINC000779812035 585766355 /nfs/dbraw/zinc/76/63/55/585766355.db2.gz XDCMVLNHDZMRAS-UHFFFAOYSA-N -1 3 228.255 1.359 20 30 BDEDHM O=C(N[O-])[C@H]1SCCc2ccccc21 ZINC000782170634 585808871 /nfs/dbraw/zinc/80/88/71/585808871.db2.gz HDPNGCVMPFHUPI-VIFPVBQESA-N -1 3 209.270 1.522 20 30 BDEDHM O=C(N[O-])c1cnc([C@H]2CCCO2)s1 ZINC000782172130 585808961 /nfs/dbraw/zinc/80/89/61/585808961.db2.gz LMSJXHAGRPKZOQ-RXMQYKEDSA-N -1 3 214.246 1.114 20 30 BDEDHM CC(C)(C)OC(=O)N[C@@H](CC(=O)N[O-])C1CC1 ZINC000782172321 585809005 /nfs/dbraw/zinc/80/90/05/585809005.db2.gz QIUIACDRPNQXMZ-QMMMGPOBSA-N -1 3 244.291 1.185 20 30 BDEDHM O=C(N[O-])[C@H]1CCCCN1Cc1ccccc1 ZINC000782172070 585809032 /nfs/dbraw/zinc/80/90/32/585809032.db2.gz JLJULMMTTPPCAX-GFCCVEGCSA-N -1 3 234.299 1.547 20 30 BDEDHM O=C(N[O-])[C@@H]1C[C@@H]1c1cc(F)ccc1F ZINC000782173334 585809612 /nfs/dbraw/zinc/80/96/12/585809612.db2.gz QFOHJFNBTWFKIG-HTRCEHHLSA-N -1 3 213.183 1.574 20 30 BDEDHM COc1cc(C(C)=NN=c2cc[n-]n2C)ccn1 ZINC000782272898 585813716 /nfs/dbraw/zinc/81/37/16/585813716.db2.gz YRBPIQWNFMJWFS-UHFFFAOYSA-N -1 3 245.286 1.082 20 30 BDEDHM C=CCN(C(=O)c1cccc2[n-]nnc21)C(C)C ZINC000783609061 585838202 /nfs/dbraw/zinc/83/82/02/585838202.db2.gz UGJBSYRAWFKYGD-UHFFFAOYSA-N -1 3 244.298 1.995 20 30 BDEDHM C=CCN(C(=O)c1cccc2nn[n-]c21)C(C)C ZINC000783609061 585838203 /nfs/dbraw/zinc/83/82/03/585838203.db2.gz UGJBSYRAWFKYGD-UHFFFAOYSA-N -1 3 244.298 1.995 20 30 BDEDHM C=CCN(C(=O)c1cccc2n[n-]nc21)C(C)C ZINC000783609061 585838204 /nfs/dbraw/zinc/83/82/04/585838204.db2.gz UGJBSYRAWFKYGD-UHFFFAOYSA-N -1 3 244.298 1.995 20 30 BDEDHM C=CCNC(=S)Nc1ccc(OC)cc1[O-] ZINC000785474525 585874305 /nfs/dbraw/zinc/87/43/05/585874305.db2.gz XCVRMIOOTUJGQB-UHFFFAOYSA-N -1 3 238.312 1.873 20 30 BDEDHM N#C[C@@]1(F)CCN(Cc2ccccc2[O-])C1 ZINC000786578187 585895139 /nfs/dbraw/zinc/89/51/39/585895139.db2.gz BZVNMNZGDOUQEL-LBPRGKRZSA-N -1 3 220.247 1.830 20 30 BDEDHM N#C[C@@]1(F)CCN(C(=O)c2cc([O-])cs2)C1 ZINC000788005741 585918701 /nfs/dbraw/zinc/91/87/01/585918701.db2.gz MQNSVDWUMQCVAH-JTQLQIEISA-N -1 3 240.259 1.531 20 30 BDEDHM CC#CC(=O)[N-]c1nncn1-c1ccccc1 ZINC000788307644 585921519 /nfs/dbraw/zinc/92/15/19/585921519.db2.gz DMFPEBQWYCPLPK-UHFFFAOYSA-N -1 3 226.239 1.229 20 30 BDEDHM [O-]c1cccc(Cl)c1C=NN[C@@H]1CCOC1 ZINC000788439176 585923508 /nfs/dbraw/zinc/92/35/08/585923508.db2.gz JLOGCHACYBGXDK-MRVPVSSYSA-N -1 3 240.690 1.758 20 30 BDEDHM CC(=NN[C@H]1CCOC1)c1cc(F)ccc1[O-] ZINC000788451793 585924262 /nfs/dbraw/zinc/92/42/62/585924262.db2.gz DJVARRDNEVLEIL-JTQLQIEISA-N -1 3 238.262 1.634 20 30 BDEDHM C=C(Cl)CNC(=O)NCc1ncccc1[O-] ZINC000792951429 586007736 /nfs/dbraw/zinc/00/77/36/586007736.db2.gz FXTSEJRCMQBBPL-UHFFFAOYSA-N -1 3 241.678 1.339 20 30 BDEDHM [O-]c1ccc(CN=Nc2ncncc2F)nc1 ZINC000793210768 586013995 /nfs/dbraw/zinc/01/39/95/586013995.db2.gz CWWUATBHBWNNJJ-UHFFFAOYSA-N -1 3 233.206 1.162 20 30 BDEDHM N#CC[C@H](CC(=O)[N-]OCCO)c1ccccc1 ZINC000793854088 586027790 /nfs/dbraw/zinc/02/77/90/586027790.db2.gz DBUDIXCMBLVGSH-GFCCVEGCSA-N -1 3 248.282 1.114 20 30 BDEDHM COCCCNN=C(C)c1ccc([O-])c(F)c1 ZINC000794542039 586042925 /nfs/dbraw/zinc/04/29/25/586042925.db2.gz ZOQPCAGWESUKLZ-UHFFFAOYSA-N -1 3 240.278 1.881 20 30 BDEDHM C[C@H]1COC(=O)C1=N[N-]c1ccc(Cl)nc1 ZINC000794914685 586054584 /nfs/dbraw/zinc/05/45/84/586054584.db2.gz LGLXXQDSUWWGBQ-LURJTMIESA-N -1 3 239.662 1.696 20 30 BDEDHM COCCN(C)N=C(C)c1cc(F)ccc1[O-] ZINC000794966398 586058814 /nfs/dbraw/zinc/05/88/14/586058814.db2.gz QFLNCTGYIQFGCO-UHFFFAOYSA-N -1 3 240.278 1.834 20 30 BDEDHM [O-]c1ccc(C=NNc2cncnc2)nc1 ZINC000794977868 586060754 /nfs/dbraw/zinc/06/07/54/586060754.db2.gz AVKQDDQDMOMAFE-UHFFFAOYSA-N -1 3 215.216 1.023 20 30 BDEDHM [O-]c1ccc(CN=Nc2cncnc2)nc1 ZINC000794977868 586060756 /nfs/dbraw/zinc/06/07/56/586060756.db2.gz AVKQDDQDMOMAFE-UHFFFAOYSA-N -1 3 215.216 1.023 20 30 BDEDHM C=CCNN=Cc1c(F)ccc([O-])c1F ZINC000794992597 586062269 /nfs/dbraw/zinc/06/22/69/586062269.db2.gz FCIRKSSPYQGWJF-UHFFFAOYSA-N -1 3 212.199 1.780 20 30 BDEDHM COc1cccc([O-])c1CNCC1(C#N)CC1 ZINC000797605204 586129484 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ZINC000751524503 585231694 /nfs/dbraw/zinc/23/16/94/585231694.db2.gz VMMIWBXXEVFETA-GYBQTFJISA-N -1 3 235.283 1.999 20 30 BDEDHM C[C@H]1CN(C)CC1N=Nc1cccc(C(=O)[O-])c1 ZINC000752158497 585242571 /nfs/dbraw/zinc/24/25/71/585242571.db2.gz ZSHQIMONWJRJIC-VIFPVBQESA-N -1 3 247.298 1.734 20 30 BDEDHM N#Cc1ccc(C(=O)O[C@H]2CCCOC2)[n-]1 ZINC000752514674 585247397 /nfs/dbraw/zinc/24/73/97/585247397.db2.gz HZUGOBMXRSUNHZ-VIFPVBQESA-N -1 3 220.228 1.222 20 30 BDEDHM N#Cc1ccc(C(=O)OC[C@H]2CCSC2)[n-]1 ZINC000752518992 585247458 /nfs/dbraw/zinc/24/74/58/585247458.db2.gz FSKYQHQRKOFROK-MRVPVSSYSA-N -1 3 236.296 1.796 20 30 BDEDHM [O-]c1c(F)cccc1CN=Nc1cccnn1 ZINC000755733093 585304894 /nfs/dbraw/zinc/30/48/94/585304894.db2.gz MYTBXWBUZJFMKT-UHFFFAOYSA-N -1 3 232.218 1.767 20 30 BDEDHM [O-]c1ccc(F)cc1C=NNC1CCOCC1 ZINC000755765677 585306149 /nfs/dbraw/zinc/30/61/49/585306149.db2.gz IRNRYJKGVMWWFM-UHFFFAOYSA-N -1 3 238.262 1.634 20 30 BDEDHM CC#CCCNC(=O)c1ccc(C)c(O)c1[O-] ZINC000756152364 585315262 /nfs/dbraw/zinc/31/52/62/585315262.db2.gz MHWKRZIRKRUJNX-UHFFFAOYSA-N -1 3 233.267 1.549 20 30 BDEDHM CC[C@H](C)NN=Cc1cccc(O)c1[O-] ZINC000790186964 585322635 /nfs/dbraw/zinc/32/26/35/585322635.db2.gz CYMLWNYGLMPZBP-QMMMGPOBSA-N -1 3 208.261 1.820 20 30 BDEDHM C[C@@H](CC#N)N(C)C(=O)c1cc([O-])cs1 ZINC000758294662 585353562 /nfs/dbraw/zinc/35/35/62/585353562.db2.gz DQJRWENWWLXGCY-ZETCQYMHSA-N -1 3 224.285 1.828 20 30 BDEDHM Cc1ncc(CO)c(/C=N/C2CC=CC2)c1[O-] ZINC000759643191 585377739 /nfs/dbraw/zinc/37/77/39/585377739.db2.gz LNOHAOURGNEWLZ-VIZOYTHASA-N -1 3 232.283 1.725 20 30 BDEDHM Cn1cc(NN=Cc2cc(F)ccc2[O-])cn1 ZINC000761881486 585422079 /nfs/dbraw/zinc/42/20/79/585422079.db2.gz OZVXMHVYJRTKMJ-UHFFFAOYSA-N -1 3 234.234 1.711 20 30 BDEDHM CC(C)[C@@H]1CCCCC1=N[N-]S(C)(=O)=O ZINC000764702601 585471405 /nfs/dbraw/zinc/47/14/05/585471405.db2.gz ZPLZBQBENZQYJB-VIFPVBQESA-N -1 3 232.349 1.738 20 30 BDEDHM CCc1ccc(C(C)=N[N-]S(C)(=O)=O)s1 ZINC000764703792 585471439 /nfs/dbraw/zinc/47/14/39/585471439.db2.gz HNOBFOQGRJZZOB-UHFFFAOYSA-N -1 3 246.357 1.584 20 30 BDEDHM C[C@@H](CCC(=O)N[O-])NC(=O)OC(C)(C)C ZINC000765820061 585493152 /nfs/dbraw/zinc/49/31/52/585493152.db2.gz AJNXUNBOXKMZLI-ZETCQYMHSA-N -1 3 232.280 1.185 20 30 BDEDHM C#CCCCOC(=O)c1ccc([O-])cc1 ZINC000766864992 585508924 /nfs/dbraw/zinc/50/89/24/585508924.db2.gz AOEQYBPUSCQIQB-UHFFFAOYSA-N -1 3 204.225 1.962 20 30 BDEDHM C#C[C@H](CC)OC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000768050353 585530579 /nfs/dbraw/zinc/53/05/79/585530579.db2.gz QQZOXIHXLXXCGY-SNVBAGLBSA-N -1 3 248.282 1.297 20 30 BDEDHM CCOc1ccc(C=NN2CCCC2=O)c([O-])c1 ZINC000769589594 585560267 /nfs/dbraw/zinc/56/02/67/585560267.db2.gz NDAVEEOPDJKCIY-UHFFFAOYSA-N -1 3 248.282 1.747 20 30 BDEDHM CCOc1ccc(C=NNC[C@@H](C)C#N)c([O-])c1 ZINC000771102799 585590610 /nfs/dbraw/zinc/59/06/10/585590610.db2.gz JWXDNLQJOCAECV-JTQLQIEISA-N -1 3 247.298 1.874 20 30 BDEDHM N#CCCCOC(=O)c1c([O-])cccc1F ZINC000772594295 585618787 /nfs/dbraw/zinc/61/87/87/585618787.db2.gz QNFHCNWSUHUAQH-UHFFFAOYSA-N -1 3 223.203 1.992 20 30 BDEDHM C#C[C@@H](C)/N=C\c1ccc(O)c([O-])c1O ZINC000773904429 585646213 /nfs/dbraw/zinc/64/62/13/585646213.db2.gz FRZUQYJFSUHNKL-WCLCAVJRSA-N -1 3 205.213 1.244 20 30 BDEDHM CCCCC(COC)=NN=c1cc[n-]n1C ZINC000774409114 585657371 /nfs/dbraw/zinc/65/73/71/585657371.db2.gz FUNGSVHGWFDSII-UHFFFAOYSA-N -1 3 224.308 1.447 20 30 BDEDHM CO[C@]1(C)CC(=NN=c2cc[n-]n2C)C1(C)C ZINC000774414011 585657808 /nfs/dbraw/zinc/65/78/08/585657808.db2.gz MFUNPJILRSANOP-GFCCVEGCSA-N -1 3 236.319 1.445 20 30 BDEDHM CC(C)[C@H]1CC(=NN=c2cc[n-]n2C)CCO1 ZINC000774412444 585657881 /nfs/dbraw/zinc/65/78/81/585657881.db2.gz OOIIFMWHRHVOFO-LLVKDONJSA-N -1 3 236.319 1.445 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CCCC1(C)C ZINC000774413200 585657954 /nfs/dbraw/zinc/65/79/54/585657954.db2.gz MEKMGWOSXQIXRP-UHFFFAOYSA-N -1 3 206.293 1.820 20 30 BDEDHM CC(Cc1ccncc1)=NN=c1cc[n-]n1C ZINC000774413586 585657984 /nfs/dbraw/zinc/65/79/84/585657984.db2.gz DAWXVTIRYXMOQD-UHFFFAOYSA-N -1 3 229.287 1.268 20 30 BDEDHM CC(C)(C#N)CCOC(=O)c1cncc([O-])c1 ZINC000776386199 585697160 /nfs/dbraw/zinc/69/71/60/585697160.db2.gz SNCLRXKPGTXEPH-UHFFFAOYSA-N -1 3 234.255 1.884 20 30 BDEDHM COC[C@@H](C)NN=C(C)c1ccccc1[O-] ZINC000777895051 585722843 /nfs/dbraw/zinc/72/28/43/585722843.db2.gz SFSHBUHXBRTYHV-SECBINFHSA-N -1 3 222.288 1.741 20 30 BDEDHM COCC#CCOC(=O)c1ccc([O-])c(C)c1 ZINC000778853036 585741719 /nfs/dbraw/zinc/74/17/19/585741719.db2.gz NLQCIRCPFLSGQP-UHFFFAOYSA-N -1 3 234.251 1.507 20 30 BDEDHM CC[C@H]1CCCCC1=N[N-]S(C)(=O)=O ZINC000779776224 585762072 /nfs/dbraw/zinc/76/20/72/585762072.db2.gz FVWXKEJBBKJUBX-QMMMGPOBSA-N -1 3 218.322 1.492 20 30 BDEDHM [O-]c1ccc(C=NNc2ccncc2)cc1F ZINC000779810704 585766056 /nfs/dbraw/zinc/76/60/56/585766056.db2.gz IGYCTFJCSHJDHE-UHFFFAOYSA-N -1 3 231.230 1.794 20 30 BDEDHM CC1(C)C[C@@H](NN=Cc2ccc([O-])cn2)CCO1 ZINC000780249930 585774922 /nfs/dbraw/zinc/77/49/22/585774922.db2.gz MHEUIFDYJZWNGP-JTQLQIEISA-N -1 3 249.314 1.668 20 30 BDEDHM [O-]c1ccc(F)cc1C=NN[C@@H]1CCCOC1 ZINC000780263434 585776048 /nfs/dbraw/zinc/77/60/48/585776048.db2.gz ZAPNUUTXGZVXQA-LLVKDONJSA-N -1 3 238.262 1.634 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1ccc(C)c(O)c1[O-] ZINC000780966472 585787580 /nfs/dbraw/zinc/78/75/80/585787580.db2.gz GUQMCBIKJDHKQW-MRVPVSSYSA-N -1 3 221.256 1.711 20 30 BDEDHM Cc1cc2c(cc1C)[C@@H](C(=O)N[O-])CO2 ZINC000782169475 585808622 /nfs/dbraw/zinc/80/86/22/585808622.db2.gz MFAGTNXKWJTLEG-VIFPVBQESA-N -1 3 207.229 1.285 20 30 BDEDHM O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N[O-] ZINC000782169571 585808719 /nfs/dbraw/zinc/80/87/19/585808719.db2.gz NESYLINJCYFICZ-UHFFFAOYSA-N -1 3 235.243 1.097 20 30 BDEDHM C[C@H](C(=O)N[O-])c1c(F)cccc1F ZINC000782169648 585808827 /nfs/dbraw/zinc/80/88/27/585808827.db2.gz ODNWYCBLANHUAC-YFKPBYRVSA-N -1 3 201.172 1.574 20 30 BDEDHM CN1CC[C@H](C(=O)N[O-])c2ccccc21 ZINC000782170056 585808882 /nfs/dbraw/zinc/80/88/82/585808882.db2.gz UYRNGIVCKSHMAG-VIFPVBQESA-N -1 3 206.245 1.116 20 30 BDEDHM CC[C@@H](OC1CCCCC1)C(=O)N[O-] ZINC000782171117 585808919 /nfs/dbraw/zinc/80/89/19/585808919.db2.gz ZXJWHTQUOLKOKG-SECBINFHSA-N -1 3 201.266 1.620 20 30 BDEDHM CC[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[O-] ZINC000782171829 585809049 /nfs/dbraw/zinc/80/90/49/585809049.db2.gz DEBFVGPRPCHWRT-SECBINFHSA-N -1 3 238.243 1.669 20 30 BDEDHM CC(C)[C@H]1C[C@H](CC(=O)N[O-])CCO1 ZINC000782171351 585809165 /nfs/dbraw/zinc/80/91/65/585809165.db2.gz CAPLZNCUYNGLCL-RKDXNWHRSA-N -1 3 201.266 1.333 20 30 BDEDHM CC(C)(C)CCn1ccc(C=N[O-])nc1=O ZINC000783556469 585836652 /nfs/dbraw/zinc/83/66/52/585836652.db2.gz CSZMSDOVCAEPHS-UHFFFAOYSA-N -1 3 223.276 1.488 20 30 BDEDHM C=CCCOC(=O)CNC(=O)c1cccc([O-])c1 ZINC000785691119 585878516 /nfs/dbraw/zinc/87/85/16/585878516.db2.gz GXBTWMPHPUPVNL-UHFFFAOYSA-N -1 3 249.266 1.241 20 30 BDEDHM CC(C)C(=O)COC(=O)c1ccc(C#N)[n-]1 ZINC000786068788 585886751 /nfs/dbraw/zinc/88/67/51/585886751.db2.gz HRBOEANTZFCITH-UHFFFAOYSA-N -1 3 220.228 1.268 20 30 BDEDHM N#CC1([N-]C(=O)C(F)(F)C2(O)CCCC2)CC1 ZINC000786183789 585888459 /nfs/dbraw/zinc/88/84/59/585888459.db2.gz GNGMZACVBYLCFI-UHFFFAOYSA-N -1 3 244.241 1.099 20 30 BDEDHM N#C[C@@]1(F)CCN(Cc2cc(F)ccc2[O-])C1 ZINC000786578182 585895206 /nfs/dbraw/zinc/89/52/06/585895206.db2.gz BTMAAFRSZGJFST-LBPRGKRZSA-N -1 3 238.237 1.969 20 30 BDEDHM O=C(CCCc1ccc([O-])c(F)c1)NO ZINC000787991266 585918512 /nfs/dbraw/zinc/91/85/12/585918512.db2.gz NFIZGJZNSJCLJY-UHFFFAOYSA-N -1 3 213.208 1.359 20 30 BDEDHM Cc1n[n-]nc1C(=O)N(C)c1cccc(C#N)c1 ZINC000789908821 585952751 /nfs/dbraw/zinc/95/27/51/585952751.db2.gz XWGUJSQOYCSOEY-UHFFFAOYSA-N -1 3 241.254 1.261 20 30 BDEDHM C[C@@H](C#N)OC(=O)c1cccc2nn[n-]c21 ZINC000790073265 585957474 /nfs/dbraw/zinc/95/74/74/585957474.db2.gz HTPVFJYTFKFHLG-LURJTMIESA-N -1 3 216.200 1.027 20 30 BDEDHM C[C@@H](C#N)OC(=O)c1cccc2[n-]nnc21 ZINC000790073265 585957475 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236.315 1.997 20 30 BDEDHM Cc1cc(Cl)cc(C=NNC[C@H](C)O)c1[O-] ZINC000814965987 586661531 /nfs/dbraw/zinc/66/15/31/586661531.db2.gz GIJWSDAKBWHWCE-QMMMGPOBSA-N -1 3 242.706 1.658 20 30 BDEDHM C=CCC(F)(F)C(=O)[N-]C1(C#N)CC1 ZINC000815623527 586689158 /nfs/dbraw/zinc/68/91/58/586689158.db2.gz ZRMRADYZLIAERY-UHFFFAOYSA-N -1 3 200.188 1.370 20 30 BDEDHM COC(=O)c1cc(C(=O)O[C@H](C#N)C2CC2)c[n-]1 ZINC000815967847 586700167 /nfs/dbraw/zinc/70/01/67/586700167.db2.gz OQBRDZXXRLHSFN-SNVBAGLBSA-N -1 3 248.238 1.260 20 30 BDEDHM C#CCCCNc1ccc(-c2nnn[n-]2)nc1 ZINC000819693347 586986967 /nfs/dbraw/zinc/98/69/67/586986967.db2.gz QONRCCFVUGIAKT-UHFFFAOYSA-N -1 3 228.259 1.087 20 30 BDEDHM C#CCCCNc1ccc(-c2nn[n-]n2)nc1 ZINC000819693347 586986968 /nfs/dbraw/zinc/98/69/68/586986968.db2.gz QONRCCFVUGIAKT-UHFFFAOYSA-N -1 3 228.259 1.087 20 30 BDEDHM C=C[C@H](C)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000819729067 586988978 /nfs/dbraw/zinc/98/89/78/586988978.db2.gz BHIYGGDNLSOIOB-QMMMGPOBSA-N -1 3 215.260 1.853 20 30 BDEDHM C=C[C@H](C)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000819729067 586988979 /nfs/dbraw/zinc/98/89/79/586988979.db2.gz BHIYGGDNLSOIOB-QMMMGPOBSA-N -1 3 215.260 1.853 20 30 BDEDHM C=C[C@@H](C)Nc1ccc(-c2nnn[n-]2)nc1 ZINC000819730007 586989968 /nfs/dbraw/zinc/98/99/68/586989968.db2.gz PLTLPDMLQZIECZ-SSDOTTSWSA-N -1 3 216.248 1.248 20 30 BDEDHM C=C[C@@H](C)Nc1ccc(-c2nn[n-]n2)nc1 ZINC000819730007 586989970 /nfs/dbraw/zinc/98/99/70/586989970.db2.gz PLTLPDMLQZIECZ-SSDOTTSWSA-N -1 3 216.248 1.248 20 30 BDEDHM CC#CCOC(=O)c1cc(-c2nnn[n-]2)cs1 ZINC000819764143 586991133 /nfs/dbraw/zinc/99/11/33/586991133.db2.gz FWJHQBPAUWMKGB-UHFFFAOYSA-N -1 3 248.267 1.108 20 30 BDEDHM CC#CCOC(=O)c1cc(-c2nn[n-]n2)cs1 ZINC000819764143 586991135 /nfs/dbraw/zinc/99/11/35/586991135.db2.gz FWJHQBPAUWMKGB-UHFFFAOYSA-N -1 3 248.267 1.108 20 30 BDEDHM C#CCCCC(=O)[N-]C1=NC[C@H](C)S1 ZINC000819782087 586994698 /nfs/dbraw/zinc/99/46/98/586994698.db2.gz NDXSDFMRFBLZIG-QMMMGPOBSA-N -1 3 210.302 1.397 20 30 BDEDHM 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587367258 /nfs/dbraw/zinc/36/72/58/587367258.db2.gz WYHAWVPVWRAWSA-UHFFFAOYSA-N -1 3 220.247 1.877 20 30 BDEDHM C#CCO[C@@H](C)C(=O)Nc1cccc([O-])c1F ZINC000827973718 587413969 /nfs/dbraw/zinc/41/39/69/587413969.db2.gz LNRGQJNNPLCDNR-QMMMGPOBSA-N -1 3 237.230 1.508 20 30 BDEDHM C[C@@H](CC#N)C(=O)[N-]OCc1cccnc1 ZINC000830757364 587567690 /nfs/dbraw/zinc/56/76/90/587567690.db2.gz NWNQLROJIPHJDD-VIFPVBQESA-N -1 3 219.244 1.179 20 30 BDEDHM C[C@H](CC#N)C(=O)[N-]OCc1ccc(F)cc1 ZINC000832163973 587647353 /nfs/dbraw/zinc/64/73/53/587647353.db2.gz VPPJZLUJGYZOIX-SECBINFHSA-N -1 3 236.246 1.923 20 30 BDEDHM N#CC1(CC(=O)[N-]OCC(F)F)CCOCC1 ZINC000832186878 587649118 /nfs/dbraw/zinc/64/91/18/587649118.db2.gz QLMCVEZENXMUHC-UHFFFAOYSA-N -1 3 248.229 1.010 20 30 BDEDHM C=C(Br)CN[C@](C)(C(=O)[O-])C1CC1 ZINC000833367756 587709278 /nfs/dbraw/zinc/70/92/78/587709278.db2.gz SYYMKYDSJLRJHB-VIFPVBQESA-N -1 3 248.120 1.738 20 30 BDEDHM C#CCOCCN[C@H](C(=O)[O-])c1ccccc1 ZINC000833366163 587709340 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C=CCCC(=O)Nc1c[n-]c(C(=O)OCC)n1 ZINC000617872109 369048566 /nfs/dbraw/zinc/04/85/66/369048566.db2.gz MTWQMUWMYJTZJT-UHFFFAOYSA-N -1 3 237.259 1.491 20 30 BDEDHM CCC[C@@H](C#N)[N-]S(=O)(=O)c1cccs1 ZINC000040364007 169343290 /nfs/dbraw/zinc/34/32/90/169343290.db2.gz IVFCUVVJOGLBEJ-QMMMGPOBSA-N -1 3 244.341 1.719 20 30 BDEDHM N#CC1(NC(=O)c2ccccc2[O-])CCCC1 ZINC000040217094 384130375 /nfs/dbraw/zinc/13/03/75/384130375.db2.gz MDRUBNNDTLCHRJ-UHFFFAOYSA-N -1 3 230.267 1.958 20 30 BDEDHM C#CC[N-]S(=O)(=O)c1cc(F)c(C)cc1F ZINC000490819551 384411889 /nfs/dbraw/zinc/41/18/89/384411889.db2.gz ITQDQVHVJMIOHW-UHFFFAOYSA-N -1 3 245.250 1.185 20 30 BDEDHM Cc1nc([N-]C(=O)c2cc(C#N)cs2)n[nH]1 ZINC000084293148 384654186 /nfs/dbraw/zinc/65/41/86/384654186.db2.gz NVIZWOLEEFOZOL-UHFFFAOYSA-N -1 3 233.256 1.299 20 30 BDEDHM COC(=O)[C@H](C)C/N=C/c1ccccc1[O-] ZINC000101799828 384690174 /nfs/dbraw/zinc/69/01/74/384690174.db2.gz JLWWZMICVNXKAV-TVNQGELYSA-N -1 3 221.256 1.620 20 30 BDEDHM 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CC[C@](C)(C#N)C(=O)Nc1nc(C)ccc1[O-] ZINC000286989782 133566666 /nfs/dbraw/zinc/56/66/66/133566666.db2.gz HZRGDNYLFMQJJJ-GFCCVEGCSA-N -1 3 233.271 1.974 20 30 BDEDHM N#C[C@H]1CSCCN1C(=O)c1ccccc1[O-] ZINC000336610727 134151344 /nfs/dbraw/zinc/15/13/44/134151344.db2.gz XKRQSUAIIBHXPG-VIFPVBQESA-N -1 3 248.307 1.473 20 30 BDEDHM C=C(C)CNC(=O)NCc1ncccc1[O-] ZINC000354463874 134168419 /nfs/dbraw/zinc/16/84/19/134168419.db2.gz OISWSOSESFZFHA-UHFFFAOYSA-N -1 3 221.260 1.163 20 30 BDEDHM N#CCSCC(=O)Nc1ccc([O-])cc1F ZINC000358150980 134186901 /nfs/dbraw/zinc/18/69/01/134186901.db2.gz NHMYOTXGSAJNLC-UHFFFAOYSA-N -1 3 240.259 1.727 20 30 BDEDHM C=CCOc1cccc(NC(=O)c2nc[n-]n2)c1 ZINC000358430428 134188033 /nfs/dbraw/zinc/18/80/33/134188033.db2.gz HRIOGPMLSITDSP-UHFFFAOYSA-N -1 3 244.254 1.622 20 30 BDEDHM C=CC[N-]S(=O)(=O)c1cc(F)c(C)cc1F ZINC000121772478 134234995 /nfs/dbraw/zinc/23/49/95/134234995.db2.gz VFEOVCZVAPOUKE-UHFFFAOYSA-N -1 3 247.266 1.738 20 30 BDEDHM COc1ccc([O-])c(C(=O)N[C@H](C#N)C(C)C)c1 ZINC000079843560 134413769 /nfs/dbraw/zinc/41/37/69/134413769.db2.gz GCEKVYIHLDBUMO-LLVKDONJSA-N -1 3 248.282 1.679 20 30 BDEDHM C=CCN(CC=C)[C@H](C)C(=O)[N-]c1cc(C)no1 ZINC000297988701 135197477 /nfs/dbraw/zinc/19/74/77/135197477.db2.gz WVUQBCGVKHMECU-LLVKDONJSA-N -1 3 249.314 1.984 20 30 BDEDHM N#C[C@H](NC(=O)c1ccccc1[O-])C1CC1 ZINC000079843977 135363332 /nfs/dbraw/zinc/36/33/32/135363332.db2.gz PQFCLJOYWGJWMQ-JTQLQIEISA-N -1 3 216.240 1.424 20 30 BDEDHM C=CCNC(=O)c1ccc([O-])c(OC)c1 ZINC000082265664 135431593 /nfs/dbraw/zinc/43/15/93/135431593.db2.gz GYOFCUBQADGCLV-UHFFFAOYSA-N -1 3 207.229 1.317 20 30 BDEDHM Cc1nc([N-]C(=O)c2cscc2C#N)nn1C ZINC000344588719 135785931 /nfs/dbraw/zinc/78/59/31/135785931.db2.gz SSRCXXARGBGXIH-UHFFFAOYSA-N -1 3 247.283 1.309 20 30 BDEDHM C#CCN(CC#CC)C(=O)c1ccc(O)cc1[O-] ZINC000490938318 398029913 /nfs/dbraw/zinc/02/99/13/398029913.db2.gz WYMNSSQGWKEKJU-UHFFFAOYSA-N -1 3 243.262 1.197 20 30 BDEDHM C#CCCNC(=O)c1cc(OC)c([O-])c(OC)c1 ZINC000270735586 166146775 /nfs/dbraw/zinc/14/67/75/166146775.db2.gz OWMFNMXXVXFAEK-UHFFFAOYSA-N -1 3 249.266 1.163 20 30 BDEDHM C=CCN(C)CCN(CC)Cc1ncccc1[O-] ZINC000653647379 411155926 /nfs/dbraw/zinc/15/59/26/411155926.db2.gz IWNMJYQSHNVLDA-UHFFFAOYSA-N -1 3 249.358 1.727 20 30 BDEDHM CC[C@H](C)[C@H](NC(=O)NC(C)(C)C)C(=O)N[O-] ZINC000084724073 171398550 /nfs/dbraw/zinc/39/85/50/171398550.db2.gz QBPSKXMYNYFUEL-YUMQZZPRSA-N -1 3 245.323 1.004 20 30 BDEDHM C=C[C@@](C)(O)C(=O)Nc1ccc(C)cc1[O-] ZINC000665202731 412137151 /nfs/dbraw/zinc/13/71/51/412137151.db2.gz MUWVLHXODHLIJR-GFCCVEGCSA-N -1 3 221.256 1.576 20 30 BDEDHM N#Cc1ccc(NCc2ncccc2[O-])nn1 ZINC000619501667 412272709 /nfs/dbraw/zinc/27/27/09/412272709.db2.gz KWWZAVNQXGPALU-UHFFFAOYSA-N -1 3 227.227 1.061 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1cc(OC)ccc1[O-] ZINC000233897598 487632359 /nfs/dbraw/zinc/63/23/59/487632359.db2.gz AYHPOIAYAXLCEJ-VIFPVBQESA-N -1 3 233.267 1.542 20 30 BDEDHM COC[C@](C)(C#N)NC(=O)c1ccc([O-])c(C)c1 ZINC000272721506 487648068 /nfs/dbraw/zinc/64/80/68/487648068.db2.gz ZOAJWHVOIWGNDA-ZDUSSCGKSA-N -1 3 248.282 1.359 20 30 BDEDHM C[C@@H](C#N)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000040362528 487670278 /nfs/dbraw/zinc/67/02/78/487670278.db2.gz ZJTIWDUUUWJTLF-LURJTMIESA-N -1 3 246.238 1.155 20 30 BDEDHM CCCCN([O-])C(=O)[C@H](C)OCCOCC ZINC000904208838 584847290 /nfs/dbraw/zinc/84/72/90/584847290.db2.gz LFUDHMTZNUIVJK-JTQLQIEISA-N -1 3 233.308 1.446 20 30 BDEDHM Cc1ccc(N2CC[C@@H](C(=O)N[O-])C2=O)cc1C ZINC000671995817 487920767 /nfs/dbraw/zinc/92/07/67/487920767.db2.gz NIWQBYIYCHUVDA-NSHDSACASA-N -1 3 248.282 1.162 20 30 BDEDHM C[C@@]1(c2ccccc2F)C[C@H]1C(=O)N[O-] ZINC000671995577 487921775 /nfs/dbraw/zinc/92/17/75/487921775.db2.gz KBLGUWINYUKSLA-KWQFWETISA-N -1 3 209.220 1.609 20 30 BDEDHM Cc1nc2c(s1)CCC[C@H]2C(=O)N[O-] ZINC000671996029 487926496 /nfs/dbraw/zinc/92/64/96/487926496.db2.gz OEEWRHTWOVQWGL-ZCFIWIBFSA-N -1 3 212.274 1.377 20 30 BDEDHM CCO[C@H](C)c1nc(CC(=O)N[O-])cs1 ZINC000671996272 487927151 /nfs/dbraw/zinc/92/71/51/487927151.db2.gz RHDNCVNEONPUPA-ZCFIWIBFSA-N -1 3 230.289 1.289 20 30 BDEDHM O=C(N[O-])c1ccnc(C2CCCC2)n1 ZINC000671996974 487931857 /nfs/dbraw/zinc/93/18/57/487931857.db2.gz XFECYHIWFKPEDU-UHFFFAOYSA-N -1 3 207.233 1.253 20 30 BDEDHM CC(C)[C@H](C#N)NC(=O)c1cccc2nn[n-]c21 ZINC000562449540 323020548 /nfs/dbraw/zinc/02/05/48/323020548.db2.gz JWKVRYJJVRCWDC-JTQLQIEISA-N -1 3 243.270 1.236 20 30 BDEDHM CC(C)[C@H](C#N)NC(=O)c1cccc2[n-]nnc21 ZINC000562449540 323020549 /nfs/dbraw/zinc/02/05/49/323020549.db2.gz JWKVRYJJVRCWDC-JTQLQIEISA-N -1 3 243.270 1.236 20 30 BDEDHM CC(C)[C@H](C#N)NC(=O)c1cccc2n[n-]nc21 ZINC000562449540 323020550 /nfs/dbraw/zinc/02/05/50/323020550.db2.gz JWKVRYJJVRCWDC-JTQLQIEISA-N -1 3 243.270 1.236 20 30 BDEDHM CC[C@@](C)(C#N)NC(=O)c1cccc2nn[n-]c21 ZINC000526113368 323227810 /nfs/dbraw/zinc/22/78/10/323227810.db2.gz DLBDFFOIZUIIMH-LBPRGKRZSA-N -1 3 243.270 1.380 20 30 BDEDHM 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/nfs/dbraw/zinc/97/61/69/584976169.db2.gz FWZJYZPEKJFESI-UHFFFAOYSA-N -1 3 204.237 1.029 20 30 BDEDHM C=C(C)COc1ccc(-c2nnn[n-]2)c(F)c1 ZINC000735402043 584976615 /nfs/dbraw/zinc/97/66/15/584976615.db2.gz GAMSHZSXVLDXOM-UHFFFAOYSA-N -1 3 234.234 1.961 20 30 BDEDHM C=C(C)COc1ccc(-c2nn[n-]n2)c(F)c1 ZINC000735402043 584976616 /nfs/dbraw/zinc/97/66/16/584976616.db2.gz GAMSHZSXVLDXOM-UHFFFAOYSA-N -1 3 234.234 1.961 20 30 BDEDHM N#Cc1ccc(C(=O)OC[C@@H]2CC2(F)F)[n-]1 ZINC000816424515 584980443 /nfs/dbraw/zinc/98/04/43/584980443.db2.gz FYDWVTQUPDRDQX-LURJTMIESA-N -1 3 226.182 1.698 20 30 BDEDHM C=CCCO[N-]C(=O)Cc1ccc(OC)cc1 ZINC000740872588 585107397 /nfs/dbraw/zinc/10/73/97/585107397.db2.gz VGKXWKOQOHMJOY-UHFFFAOYSA-N -1 3 235.283 1.862 20 30 BDEDHM C#CCOc1cc(F)ccc1[N-]S(C)(=O)=O ZINC000741657913 585116332 /nfs/dbraw/zinc/11/63/32/585116332.db2.gz HMIYXMNSWVUDEV-UHFFFAOYSA-N -1 3 243.259 1.209 20 30 BDEDHM CC(=O)N1CCC(/N=C\c2ccccc2[O-])CC1 ZINC000743334227 585135226 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ZCLNISZDWLSLKA-UHFFFAOYSA-N -1 3 231.303 1.243 20 30 BDEDHM Cc1cc(C)nc(N=NCc2ccc([O-])cn2)n1 ZINC000755455501 585299689 /nfs/dbraw/zinc/29/96/89/585299689.db2.gz NXHIIHGHLBLTJF-UHFFFAOYSA-N -1 3 243.270 1.640 20 30 BDEDHM Cc1nnc(C)n1N=Cc1cc(F)ccc1[O-] ZINC000755565289 585301721 /nfs/dbraw/zinc/30/17/21/585301721.db2.gz GBHSLMQEVKZBAY-UHFFFAOYSA-N -1 3 234.234 1.622 20 30 BDEDHM C[C@@H](C#N)CNN=Cc1ccc([O-])c(F)c1 ZINC000755800846 585307642 /nfs/dbraw/zinc/30/76/42/585307642.db2.gz DFNVFXUFAVMGBW-QMMMGPOBSA-N -1 3 221.235 1.614 20 30 BDEDHM C=C(C)[C@H](CC(=O)[N-]OCCOC)OCC ZINC000755948278 585311342 /nfs/dbraw/zinc/31/13/42/585311342.db2.gz HGUFNVWGOINIPO-JTQLQIEISA-N -1 3 231.292 1.052 20 30 BDEDHM COCCON=C(C)c1ccc(O)cc1[O-] ZINC000757465007 585338153 /nfs/dbraw/zinc/33/81/53/585338153.db2.gz JFPQFRXUPUTKSC-UHFFFAOYSA-N -1 3 225.244 1.485 20 30 BDEDHM C#CCO[N-]C(=O)C1=CCC(C)(C)CC1 ZINC000839773542 585340935 /nfs/dbraw/zinc/34/09/35/585340935.db2.gz GEAWZQKDIWFTAQ-UHFFFAOYSA-N -1 3 207.273 1.804 20 30 BDEDHM N=C(N)NN=Cc1cc(Cl)c([O-])cc1Cl ZINC000758097685 585348946 /nfs/dbraw/zinc/34/89/46/585348946.db2.gz GRFZLDCCPGICLL-UHFFFAOYSA-N -1 3 247.085 1.516 20 30 BDEDHM Cc1cc(C=NN2CC(=O)[N-]C2=O)c(C)s1 ZINC000760239490 585387227 /nfs/dbraw/zinc/38/72/27/585387227.db2.gz OVWGCCGMBFLWTH-UHFFFAOYSA-N -1 3 237.284 1.251 20 30 BDEDHM CO[C@]1(C/N=C/c2ccccc2[O-])CCOC1 ZINC000763364394 585447033 /nfs/dbraw/zinc/44/70/33/585447033.db2.gz XXRLGIJDGMDTAZ-JGWKKKPCSA-N -1 3 235.283 1.617 20 30 BDEDHM C=C(C)[C@@H]1CC=C(C)C(=N[N-]S(C)(=O)=O)C1 ZINC000764698324 585471300 /nfs/dbraw/zinc/47/13/00/585471300.db2.gz DLSOYOXVKUKUCE-SNVBAGLBSA-N -1 3 242.344 1.824 20 30 BDEDHM O=C(N[O-])c1ccc(OCC(F)(F)F)cn1 ZINC000765820182 585493148 /nfs/dbraw/zinc/49/31/48/585493148.db2.gz CXTYPJZNYILNMK-UHFFFAOYSA-N -1 3 236.149 1.142 20 30 BDEDHM CC#CCO[N-]C(=O)CCOc1ccccc1 ZINC000766070046 585497189 /nfs/dbraw/zinc/49/71/89/585497189.db2.gz RIZUYEKDAIKJHM-UHFFFAOYSA-N -1 3 233.267 1.527 20 30 BDEDHM CNC(=S)NN=C(C)c1ccc(C)cc1[O-] ZINC000767038111 585512858 /nfs/dbraw/zinc/51/28/58/585512858.db2.gz XXYJWHYLOBTMBV-UHFFFAOYSA-N -1 3 237.328 1.519 20 30 BDEDHM CC(=NN=c1[n-]ccn(C)c1=O)c1occc1C ZINC000767787630 585525949 /nfs/dbraw/zinc/52/59/49/585525949.db2.gz HJJXPZCOBMRPSD-UHFFFAOYSA-N -1 3 246.270 1.518 20 30 BDEDHM C#CCN(CC#C)Cc1ccc(OCC)cc1[O-] ZINC000769443024 585556621 /nfs/dbraw/zinc/55/66/21/585556621.db2.gz OPSLDTJGEPYELE-UHFFFAOYSA-N -1 3 243.306 1.859 20 30 BDEDHM Cc1ccc([O-])c(C=NNC[C@@H](C)C#N)n1 ZINC000771096442 585590300 /nfs/dbraw/zinc/59/03/00/585590300.db2.gz DQXQTCIFVSUNCQ-QMMMGPOBSA-N -1 3 218.260 1.179 20 30 BDEDHM C[C@@H](C#N)CNN=Cc1ccccc1[O-] ZINC000771096301 585590382 /nfs/dbraw/zinc/59/03/82/585590382.db2.gz CLVBJUOZZFIIEA-VIFPVBQESA-N -1 3 203.245 1.475 20 30 BDEDHM C[C@@H](C#N)CNN=Cc1ccc(O)cc1[O-] ZINC000771106469 585590784 /nfs/dbraw/zinc/59/07/84/585590784.db2.gz DXEOILRORXWREX-QMMMGPOBSA-N -1 3 219.244 1.181 20 30 BDEDHM C#CCCCCCC(=O)[N-]OC1CCOCC1 ZINC000772705440 585621607 /nfs/dbraw/zinc/62/16/07/585621607.db2.gz ILIRVBVMBSZEFK-UHFFFAOYSA-N -1 3 239.315 1.797 20 30 BDEDHM CC(C)c1nccnc1[N-]N=C1CCN(C)C1=O ZINC000773077993 585630765 /nfs/dbraw/zinc/63/07/65/585630765.db2.gz KWIRDYIAFSYAFE-UHFFFAOYSA-N -1 3 247.302 1.230 20 30 BDEDHM CC1=CCC[C@@H](C)[C@@H]1C=NN1CC(=O)[N-]C1=O ZINC000773191198 585633444 /nfs/dbraw/zinc/63/34/44/585633444.db2.gz PDGWAJMKMFQBIE-NXEZZACHSA-N -1 3 235.287 1.516 20 30 BDEDHM CON=CC(=O)Nc1cc(F)ccc1[O-] ZINC000774083607 585649803 /nfs/dbraw/zinc/64/98/03/585649803.db2.gz ZPDBTCFIHSLZQM-UHFFFAOYSA-N -1 3 212.180 1.102 20 30 BDEDHM CCC(=NN=c1cc[n-]n1C)[C@H]1CCOC1 ZINC000774415890 585657863 /nfs/dbraw/zinc/65/78/63/585657863.db2.gz XPXMANYOHSUMOJ-VIFPVBQESA-N -1 3 222.292 1.056 20 30 BDEDHM CC(CC1CCOCC1)=NN=c1cc[n-]n1C ZINC000774412209 585657879 /nfs/dbraw/zinc/65/78/79/585657879.db2.gz GYRLILCHJPLJMC-UHFFFAOYSA-N -1 3 236.319 1.447 20 30 BDEDHM CCO[C@@H]1CC(=NN=c2cc[n-]n2C)C1(C)C ZINC000774413265 585658004 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/nfs/dbraw/zinc/73/17/80/585731780.db2.gz WMHMGWDXZUAKKF-UHFFFAOYSA-N -1 3 222.248 1.291 20 30 BDEDHM CC(C)(C#N)CCCOC(=O)c1c[n-]nn1 ZINC000805605201 585731781 /nfs/dbraw/zinc/73/17/81/585731781.db2.gz WMHMGWDXZUAKKF-UHFFFAOYSA-N -1 3 222.248 1.291 20 30 BDEDHM C=C(C)COC(=O)CNC(=O)c1cccc([O-])c1 ZINC000779464079 585755466 /nfs/dbraw/zinc/75/54/66/585755466.db2.gz FFSRBGIASJYMBW-UHFFFAOYSA-N -1 3 249.266 1.241 20 30 BDEDHM CC(C)(C)CCCn1ccc(C=N[O-])nc1=O ZINC000780126352 585772760 /nfs/dbraw/zinc/77/27/60/585772760.db2.gz ZKACRJNTYCZIAV-UHFFFAOYSA-N -1 3 237.303 1.878 20 30 BDEDHM CC[C@@H](CO)/N=C\c1c([O-])cccc1OC ZINC000780147830 585773133 /nfs/dbraw/zinc/77/31/33/585773133.db2.gz AKBAREYQNJAPGD-XSHGTHSTSA-N -1 3 223.272 1.591 20 30 BDEDHM [O-]c1ccccc1C=NN[C@H]1CCCOC1 ZINC000780260732 585775534 /nfs/dbraw/zinc/77/55/34/585775534.db2.gz CQEUOMFVRQVEEG-NSHDSACASA-N -1 3 220.272 1.495 20 30 BDEDHM C[C@@H]1CCCC(=N[N-]S(C)(=O)=O)[C@@H]1C ZINC000781126010 585790844 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C#C[C@@H](C)Oc1nc(-c2cccnc2)n[n-]1 ZINC001228694751 976443227 /nfs/dbraw/zinc/44/32/27/976443227.db2.gz FHQLQLDNOCQAKO-MRVPVSSYSA-N -1 3 214.228 1.267 20 30 BDEDHM C#C[C@@H](C)Oc1cc2c(cc1[O-])CCC2=O ZINC001228854184 976536570 /nfs/dbraw/zinc/53/65/70/976536570.db2.gz OTGWEZOEOZXZNH-MRVPVSSYSA-N -1 3 216.236 1.922 20 30 BDEDHM N#Cc1ccc(=O)[n-]c1O[C@@H]1CN2CCC1CC2 ZINC001228900557 976567384 /nfs/dbraw/zinc/56/73/84/976567384.db2.gz GHICDHVOMOGBLS-LLVKDONJSA-N -1 3 245.282 1.132 20 30 BDEDHM CCn1cc([N-]c2onc(C)c2C#N)cn1 ZINC001174566018 976881183 /nfs/dbraw/zinc/88/11/83/976881183.db2.gz FPEOLKDAXYLMIS-UHFFFAOYSA-N -1 3 217.232 1.815 20 30 BDEDHM Cc1nc(O[C@@H]2CC[C@H](C#N)C2)c(C)c(=O)[n-]1 ZINC001229683733 976944666 /nfs/dbraw/zinc/94/46/66/976944666.db2.gz LTIDVUAKZDOKNC-VHSXEESVSA-N -1 3 233.271 1.870 20 30 BDEDHM C#CCN(CC#N)Cc1c(F)ccc([O-])c1F ZINC001335564943 977147066 /nfs/dbraw/zinc/14/70/66/977147066.db2.gz BBCANTBJYSXHOS-UHFFFAOYSA-N -1 3 236.221 1.629 20 30 BDEDHM N#Cc1ccc(CN2CCC[C@H](C(=O)[O-])C2)nc1 ZINC001594620912 977746747 /nfs/dbraw/zinc/74/67/47/977746747.db2.gz VXFKMCBLZDQHLL-NSHDSACASA-N -1 3 245.282 1.250 20 30 BDEDHM C#CCN1CCC[C@H](Nc2nc(C)cc(=O)[n-]2)C1 ZINC001336711675 977877464 /nfs/dbraw/zinc/87/74/64/977877464.db2.gz QDIFFTGBVQLJRT-NSHDSACASA-N -1 3 246.314 1.000 20 30 BDEDHM C=C[C@@H]1OCC[C@H]1CNc1nc(C)cc(=O)[n-]1 ZINC001337203634 978214933 /nfs/dbraw/zinc/21/49/33/978214933.db2.gz VTZIPGZANYBQAV-UWVGGRQHSA-N -1 3 235.287 1.494 20 30 BDEDHM N#Cc1ccc([O-])c(CN2CCC(C#N)CC2)c1 ZINC001232674228 978228200 /nfs/dbraw/zinc/22/82/00/978228200.db2.gz TWTWORLXHUHUQO-UHFFFAOYSA-N -1 3 241.294 1.999 20 30 BDEDHM CC1(C#N)CN(Cc2cccc([O-])c2F)C1 ZINC001233050607 978444420 /nfs/dbraw/zinc/44/44/20/978444420.db2.gz RHRFLDLVXQPKNU-UHFFFAOYSA-N -1 3 220.247 1.877 20 30 BDEDHM C#C[C@H]1CCCN(c2nc(C)cc(=O)[n-]2)C1 ZINC001338027190 978591788 /nfs/dbraw/zinc/59/17/88/978591788.db2.gz IJAXXQMHPBNKTQ-JTQLQIEISA-N -1 3 217.272 1.340 20 30 BDEDHM C=C[C@H](Oc1cc([O-])cc(F)c1)C(=O)OC ZINC001233818232 978705873 /nfs/dbraw/zinc/70/58/73/978705873.db2.gz YOFDFRSMICLRLW-JTQLQIEISA-N -1 3 226.203 1.638 20 30 BDEDHM O=C1C=C[C@H](Oc2cccc([O-])c2F)C1 ZINC001233869326 978716721 /nfs/dbraw/zinc/71/67/21/978716721.db2.gz GAFRVBZGTVHORX-QMMMGPOBSA-N -1 3 208.188 1.808 20 30 BDEDHM N#CCCN1CC(Oc2cccc([O-])c2F)C1 ZINC001233871036 978719867 /nfs/dbraw/zinc/71/98/67/978719867.db2.gz KYHBQKPPCOWBLL-UHFFFAOYSA-N -1 3 236.246 1.508 20 30 BDEDHM N#CCCCN[C@H](C(=O)[O-])c1cccc(O)c1 ZINC001601065439 978767130 /nfs/dbraw/zinc/76/71/30/978767130.db2.gz KICZDHNQOOWPRV-NSHDSACASA-N -1 3 234.255 1.411 20 30 BDEDHM CC(=O)c1cccc([O-])c1NC(=O)[C@@H](C)C#N ZINC001179896372 978778516 /nfs/dbraw/zinc/77/85/16/978778516.db2.gz ZUHKEGHGGBXWMO-ZETCQYMHSA-N -1 3 232.239 1.693 20 30 BDEDHM N#Cc1cccc2nc(=O)[n-]c(OC3CC3)c12 ZINC001234514501 978853575 /nfs/dbraw/zinc/85/35/75/978853575.db2.gz XAAIUQKQOAALHV-UHFFFAOYSA-N -1 3 227.223 1.748 20 30 BDEDHM C=CCSCC(=O)Nc1cc(=O)[n-]c(C)n1 ZINC001180556059 978906394 /nfs/dbraw/zinc/90/63/94/978906394.db2.gz YFVUVIVJWRAEDP-UHFFFAOYSA-N -1 3 239.300 1.348 20 30 BDEDHM C#C[C@H](CC)NCc1cc(C(=O)[O-])n(C)c1 ZINC001602671941 979162271 /nfs/dbraw/zinc/16/22/71/979162271.db2.gz YTEMRXJMKBHJMZ-SNVBAGLBSA-N -1 3 220.272 1.225 20 30 BDEDHM C#CCC1(NCc2cnc(C(=O)[O-])cn2)CCC1 ZINC001602699964 979181400 /nfs/dbraw/zinc/18/14/00/979181400.db2.gz NMURXILHDNYLQG-UHFFFAOYSA-N -1 3 245.282 1.210 20 30 BDEDHM C=C[C@H](COC)NCc1c[nH]c(C(=O)[O-])c1 ZINC001602815982 979262572 /nfs/dbraw/zinc/26/25/72/979262572.db2.gz HPENCDCOLVPORP-SECBINFHSA-N -1 3 224.260 1.004 20 30 BDEDHM C=C[C@@H](COC)NCc1ccc(C(=O)[O-])c(C)c1 ZINC001602816802 979262616 /nfs/dbraw/zinc/26/26/16/979262616.db2.gz QFMXFOVXTXNGOZ-LBPRGKRZSA-N -1 3 249.310 1.984 20 30 BDEDHM C=CCSc1nnc(C)c(C)c1-c1nnn[n-]1 ZINC001602875971 979316431 /nfs/dbraw/zinc/31/64/31/979316431.db2.gz NCYNHMOMKRPNEG-UHFFFAOYSA-N -1 3 248.315 1.552 20 30 BDEDHM C=CCSc1nnc(C)c(C)c1-c1nn[n-]n1 ZINC001602875971 979316444 /nfs/dbraw/zinc/31/64/44/979316444.db2.gz NCYNHMOMKRPNEG-UHFFFAOYSA-N -1 3 248.315 1.552 20 30 BDEDHM N#Cc1cc(NC(=O)COCC2CC2)ccc1[O-] ZINC001182477512 979546291 /nfs/dbraw/zinc/54/62/91/979546291.db2.gz AEXDXGZPIVNPSF-UHFFFAOYSA-N -1 3 246.266 1.629 20 30 BDEDHM C#CC(C)(C)C(=O)Nc1cc(=O)[n-]c(C)n1 ZINC001182633742 979569700 /nfs/dbraw/zinc/56/97/00/979569700.db2.gz BGCOSDXKPQRHDL-UHFFFAOYSA-N -1 3 219.244 1.089 20 30 BDEDHM N#Cc1cc(-c2cncc([O-])c2)cnc1F ZINC001236583786 979666481 /nfs/dbraw/zinc/66/64/81/979666481.db2.gz SVSWQPYLYIBITC-UHFFFAOYSA-N -1 3 215.187 1.860 20 30 BDEDHM C#CC[C@@H](C)OC(=O)c1c[n-]c(C(=O)OC)c1 ZINC001342611505 979840965 /nfs/dbraw/zinc/84/09/65/979840965.db2.gz SFEQTMIKWLOUQJ-MRVPVSSYSA-N -1 3 235.239 1.370 20 30 BDEDHM N#C[C@@H]1CCN(Cc2occc2[S-])C1 ZINC001237189346 979842160 /nfs/dbraw/zinc/84/21/60/979842160.db2.gz CHHSWNHWCMPZKF-QMMMGPOBSA-N -1 3 208.286 1.914 20 30 BDEDHM Fc1cc(C=NNC2CC2)ccc1-c1nnn[n-]1 ZINC001606308999 979996583 /nfs/dbraw/zinc/99/65/83/979996583.db2.gz MYLFFCOAWYVRDG-UHFFFAOYSA-N -1 3 246.249 1.092 20 30 BDEDHM Fc1cc(C=NNC2CC2)ccc1-c1nn[n-]n1 ZINC001606308999 979996585 /nfs/dbraw/zinc/99/65/85/979996585.db2.gz MYLFFCOAWYVRDG-UHFFFAOYSA-N -1 3 246.249 1.092 20 30 BDEDHM N#CCCCOc1cccc(-c2nnn[n-]2)c1 ZINC001606347890 979999744 /nfs/dbraw/zinc/99/97/44/979999744.db2.gz FDJNZRRFAWGPQE-UHFFFAOYSA-N -1 3 229.243 1.549 20 30 BDEDHM N#CCCCOc1cccc(-c2nn[n-]n2)c1 ZINC001606347890 979999746 /nfs/dbraw/zinc/99/97/46/979999746.db2.gz FDJNZRRFAWGPQE-UHFFFAOYSA-N -1 3 229.243 1.549 20 30 BDEDHM Cc1nc([N-]c2cnoc2)c(C#N)cc1C#N ZINC001203233266 980574404 /nfs/dbraw/zinc/57/44/04/980574404.db2.gz WGCSFRBYNROYFX-UHFFFAOYSA-N -1 3 225.211 1.865 20 30 BDEDHM N#Cc1cccc(C(=O)[N-]c2cnoc2)c1F ZINC001190525220 980880405 /nfs/dbraw/zinc/88/04/05/980880405.db2.gz MMJNXZSJNBPHAX-UHFFFAOYSA-N -1 3 231.186 1.938 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1ccc(=O)[n-]c1Cl 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982355169 /nfs/dbraw/zinc/35/51/69/982355169.db2.gz UUXNNGYNXHFPAZ-UHFFFAOYSA-N -1 3 244.210 1.202 20 30 BDEDHM CC(C)=CCCn1cnc(C#N)c1-c1nnn[n-]1 ZINC001589376489 982749038 /nfs/dbraw/zinc/74/90/38/982749038.db2.gz IZQVBTMRYLEVOU-UHFFFAOYSA-N -1 3 243.274 1.291 20 30 BDEDHM Cc1nc(N)ncc1-c1cccc(/C=N/[O-])c1 ZINC001241646008 982888123 /nfs/dbraw/zinc/88/81/23/982888123.db2.gz GMKBVHPIUGSKFL-GIDUJCDVSA-N -1 3 228.255 1.842 20 30 BDEDHM C=CCC[C@@H]([NH2+]Cc1ccccc1[O-])C(=O)[O-] ZINC001353909717 983068863 /nfs/dbraw/zinc/06/88/63/983068863.db2.gz MULAXKRTHTZLJQ-LLVKDONJSA-N -1 3 235.283 1.901 20 30 BDEDHM Cc1cc(-c2nn[n-]n2)ccc1NCCCC#N ZINC001591871488 983098436 /nfs/dbraw/zinc/09/84/36/983098436.db2.gz LXAAOALWPQQCAX-UHFFFAOYSA-N -1 3 242.286 1.891 20 30 BDEDHM C=C(C)COCCNc1nc(C)cc(=O)[n-]1 ZINC001354131706 983169928 /nfs/dbraw/zinc/16/99/28/983169928.db2.gz JVGHQCXJNLTVNJ-UHFFFAOYSA-N -1 3 223.276 1.495 20 30 BDEDHM c1cc(-c2nnn[n-]2)cc(CON=C2CCC2)n1 ZINC001593547567 983298032 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585886568 /nfs/dbraw/zinc/88/65/68/585886568.db2.gz YXHMAWNJRDNCCY-UHFFFAOYSA-N -1 3 234.255 1.658 20 30 BDEDHM CC[C@H](C)C(=O)COC(=O)c1ccc(C#N)[n-]1 ZINC000786091679 585887028 /nfs/dbraw/zinc/88/70/28/585887028.db2.gz MZZIHEQJCREPNN-QMMMGPOBSA-N -1 3 234.255 1.658 20 30 BDEDHM N#Cc1ccc(C(=O)OCC(=O)CC2CC2)[n-]1 ZINC000786093693 585887171 /nfs/dbraw/zinc/88/71/71/585887171.db2.gz QQXYXXBAFBUZHM-UHFFFAOYSA-N -1 3 232.239 1.412 20 30 BDEDHM C=C(CO)C(=O)N1CCCc2cccc([O-])c21 ZINC000791391658 585980111 /nfs/dbraw/zinc/98/01/11/585980111.db2.gz KNWAGEWMTKAUSK-UHFFFAOYSA-N -1 3 233.267 1.220 20 30 BDEDHM CC(C)[C@@](C)(C#N)NC(=O)c1csc(=O)[n-]1 ZINC000792120212 585996151 /nfs/dbraw/zinc/99/61/51/585996151.db2.gz PGKJZIDAGNTJMG-SNVBAGLBSA-N -1 3 239.300 1.517 20 30 BDEDHM CC[C@@H](NN=Cc1ccc(N(C)C)cc1)C(=O)[O-] ZINC000793056494 586009311 /nfs/dbraw/zinc/00/93/11/586009311.db2.gz UCXOFCKHQIVILY-GFCCVEGCSA-N -1 3 249.314 1.539 20 30 BDEDHM [O-]c1ccccc1/C=N\C1COCCOC1 ZINC000793653778 586024803 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HJLMWSPMVYFBOF-UHFFFAOYSA-N -1 3 231.295 1.998 20 30 BDEDHM CS(=O)(=O)[N-]N=C1CCCc2ccccc21 ZINC000764697973 585471115 /nfs/dbraw/zinc/47/11/15/585471115.db2.gz COVPAMDDLBCLOI-UHFFFAOYSA-N -1 3 238.312 1.276 20 30 BDEDHM C[C@@H](C#N)OC(=O)c1ccc2c(C=O)n[n-]c2c1 ZINC000766178459 585498646 /nfs/dbraw/zinc/49/86/46/585498646.db2.gz ULWVZBJQWKXFCS-ZETCQYMHSA-N -1 3 243.222 1.444 20 30 BDEDHM C[C@@H](C#N)OC(=O)c1ccc2c(C=O)[n-]nc2c1 ZINC000766178459 585498647 /nfs/dbraw/zinc/49/86/47/585498647.db2.gz ULWVZBJQWKXFCS-ZETCQYMHSA-N -1 3 243.222 1.444 20 30 BDEDHM COc1cccc([O-])c1/C=N\Cc1cccnn1 ZINC000766284737 585500501 /nfs/dbraw/zinc/50/05/01/585500501.db2.gz XWYBOSOIYRYYHK-ZROIWOOFSA-N -1 3 243.266 1.810 20 30 BDEDHM C[C@@H](C(=O)N[O-])n1ccc2ccccc2c1=O ZINC000806396355 585504138 /nfs/dbraw/zinc/50/41/38/585504138.db2.gz ATRHIYHKSJCEKH-QMMMGPOBSA-N -1 3 232.239 1.068 20 30 BDEDHM C#CCCCO[N-]C(=O)CCOc1ccccc1 ZINC000766742067 585507591 /nfs/dbraw/zinc/50/75/91/585507591.db2.gz ROHCWBOFQFHXOE-UHFFFAOYSA-N -1 3 247.294 1.917 20 30 BDEDHM C#CCCCOC(=O)c1cncc([O-])c1 ZINC000766888353 585509131 /nfs/dbraw/zinc/50/91/31/585509131.db2.gz USICBMIOSYEQIB-UHFFFAOYSA-N -1 3 205.213 1.357 20 30 BDEDHM COc1cccc([O-])c1CN(CC#N)C1CC1 ZINC000769096692 585548887 /nfs/dbraw/zinc/54/88/87/585548887.db2.gz ITBAVHYDCVPLRE-UHFFFAOYSA-N -1 3 232.283 1.889 20 30 BDEDHM COc1ccc(C=NN2CCCC2=O)c([O-])c1 ZINC000769588189 585560102 /nfs/dbraw/zinc/56/01/02/585560102.db2.gz DYFCJXFMKTZLFT-UHFFFAOYSA-N -1 3 234.255 1.357 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1cccc(O)c1[O-] ZINC000769655820 585561074 /nfs/dbraw/zinc/56/10/74/585561074.db2.gz KNPOWFIGGRRCAD-QMMMGPOBSA-N -1 3 219.240 1.192 20 30 BDEDHM [O-]c1ccccc1C=NNCC(F)(F)F ZINC000769822742 585564666 /nfs/dbraw/zinc/56/46/66/585564666.db2.gz XBKBSNBYLLRWSE-UHFFFAOYSA-N -1 3 218.178 1.878 20 30 BDEDHM C#CC(C)(C)NC(=O)c1cc2c(cc1[O-])OCO2 ZINC000769857875 585565099 /nfs/dbraw/zinc/56/50/99/585565099.db2.gz PGWMRSDFPGSTKX-UHFFFAOYSA-N -1 3 247.250 1.263 20 30 BDEDHM Cn1ccnc1C([O-])=C(C#N)C(=O)C=CC1CC1 ZINC000770877882 585583584 /nfs/dbraw/zinc/58/35/84/585583584.db2.gz VXJYYGJTGWHPNT-UMCURTJPSA-N -1 3 243.266 1.278 20 30 BDEDHM Cn1ccnc1C(=O)C(C#N)=C([O-])C=CC1CC1 ZINC000770877882 585583585 /nfs/dbraw/zinc/58/35/85/585583585.db2.gz VXJYYGJTGWHPNT-UMCURTJPSA-N -1 3 243.266 1.278 20 30 BDEDHM COc1cccc([O-])c1C=NN[C@@H](C)CC#N ZINC000771888700 585603990 /nfs/dbraw/zinc/60/39/90/585603990.db2.gz FQGZERFSSPUNNR-VIFPVBQESA-N -1 3 233.271 1.626 20 30 BDEDHM C=C(C)[C@H](CC(=O)[N-]OCCOCC)OCC ZINC000772691764 585620904 /nfs/dbraw/zinc/62/09/04/585620904.db2.gz MNFLVLYASMIRNJ-NSHDSACASA-N -1 3 245.319 1.442 20 30 BDEDHM CC1=CCC[C@H](C)[C@@H]1C=NN1CC(=O)[N-]C1=O ZINC000773191203 585633396 /nfs/dbraw/zinc/63/33/96/585633396.db2.gz PDGWAJMKMFQBIE-VHSXEESVSA-N -1 3 235.287 1.516 20 30 BDEDHM COCCCC(C)=NN=c1cc[n-]n1C ZINC000774412212 585657959 /nfs/dbraw/zinc/65/79/59/585657959.db2.gz HCXGZWWYFNAXSE-UHFFFAOYSA-N -1 3 210.281 1.056 20 30 BDEDHM CCOCCON=C1COc2cc([O-])ccc21 ZINC000774438133 585659010 /nfs/dbraw/zinc/65/90/10/585659010.db2.gz PGGMIDCMHPWNRV-UHFFFAOYSA-N -1 3 237.255 1.542 20 30 BDEDHM [O-]c1ccccc1/C=N/CCc1cnccn1 ZINC000774542386 585660774 /nfs/dbraw/zinc/66/07/74/585660774.db2.gz PBFXZFWLRNMCRO-NTEUORMPSA-N -1 3 227.267 1.844 20 30 BDEDHM Cc1cc(Cl)cc(C=NOCC(N)=O)c1[O-] ZINC000774584932 585661448 /nfs/dbraw/zinc/66/14/48/585661448.db2.gz FUYOTPXXEYASLJ-UHFFFAOYSA-N -1 3 242.662 1.190 20 30 BDEDHM N#CCOC(=O)c1cccc(Cl)c1[O-] ZINC000775932207 585687932 /nfs/dbraw/zinc/68/79/32/585687932.db2.gz FPLNCRNJQQPHQU-UHFFFAOYSA-N -1 3 211.604 1.726 20 30 BDEDHM O=c1ccccn1N=Cc1ccc(O)cc1[O-] ZINC000776793160 585705641 /nfs/dbraw/zinc/70/56/41/585705641.db2.gz XZMFSWYIAIUICD-UHFFFAOYSA-N -1 3 230.223 1.142 20 30 BDEDHM COC[C@@H](C)NN=C(C)c1ccc([O-])cc1F ZINC000777901815 585722348 /nfs/dbraw/zinc/72/23/48/585722348.db2.gz FWLUCLYRFIZPQJ-MRVPVSSYSA-N -1 3 240.278 1.880 20 30 BDEDHM COC[C@@H](C)NN=Cc1ccc([O-])c(F)c1 ZINC000777894359 585722885 /nfs/dbraw/zinc/72/28/85/585722885.db2.gz JAWHJOFLYIFFOG-MRVPVSSYSA-N -1 3 226.251 1.490 20 30 BDEDHM O=C1NCCCN1N=Cc1cc(F)ccc1[O-] ZINC000777898962 585723004 /nfs/dbraw/zinc/72/30/04/585723004.db2.gz YKXSASCZJLQUAX-UHFFFAOYSA-N -1 3 237.234 1.281 20 30 BDEDHM C[C@H](OC(=O)c1cnn[n-]1)c1ccc(C#N)cc1 ZINC000805602707 585726661 /nfs/dbraw/zinc/72/66/61/585726661.db2.gz AIBHPRYRIXCROO-QMMMGPOBSA-N -1 3 242.238 1.594 20 30 BDEDHM C[C@H](OC(=O)c1c[n-]nn1)c1ccc(C#N)cc1 ZINC000805602707 585726662 /nfs/dbraw/zinc/72/66/62/585726662.db2.gz AIBHPRYRIXCROO-QMMMGPOBSA-N -1 3 242.238 1.594 20 30 BDEDHM C#CCOCCC(=O)[N-]OC1CCCCC1 ZINC000779322689 585751397 /nfs/dbraw/zinc/75/13/97/585751397.db2.gz ANKDVLMVNSUYAG-UHFFFAOYSA-N -1 3 225.288 1.407 20 30 BDEDHM CC(=NNC1=NC[C@H](C)N1)c1ccccc1[O-] ZINC000779791639 585763765 /nfs/dbraw/zinc/76/37/65/585763765.db2.gz DNULYBNUAUSETF-QMMMGPOBSA-N -1 3 232.287 1.054 20 30 BDEDHM [O-]c1ccc(C=NNc2ccncc2)nc1 ZINC000779812003 585766340 /nfs/dbraw/zinc/76/63/40/585766340.db2.gz VWQNAPLPEUTLFB-UHFFFAOYSA-N -1 3 214.228 1.050 20 30 BDEDHM CC[C@@H]1CCCC[C@@H]1OCC(=O)N[O-] ZINC000782169492 585808722 /nfs/dbraw/zinc/80/87/22/585808722.db2.gz MOYMWZITLKQCEH-BDAKNGLRSA-N -1 3 201.266 1.477 20 30 BDEDHM C[C@H](C(=O)N[O-])c1ccc([N+](=O)[O-])cc1F ZINC000782170356 585808735 /nfs/dbraw/zinc/80/87/35/585808735.db2.gz ZLXANXFRFJLBFP-YFKPBYRVSA-N -1 3 228.179 1.343 20 30 BDEDHM CN1CC[C@@H](C(=O)N[O-])c2ccccc21 ZINC000782170055 585808810 /nfs/dbraw/zinc/80/88/10/585808810.db2.gz UYRNGIVCKSHMAG-SECBINFHSA-N -1 3 206.245 1.116 20 30 BDEDHM COc1ccc(C[C@@H](C)C(=O)N[O-])cc1OC ZINC000782172195 585808967 /nfs/dbraw/zinc/80/89/67/585808967.db2.gz VTXZBWDOXZCSPM-MRVPVSSYSA-N -1 3 239.271 1.388 20 30 BDEDHM C[C@H](CCc1ccccc1F)C(=O)N[O-] ZINC000782171409 585808998 /nfs/dbraw/zinc/80/89/98/585808998.db2.gz FQSOKHXIROBDHS-MRVPVSSYSA-N -1 3 211.236 1.900 20 30 BDEDHM O=C(N[O-])[C@@H]1C[C@@H]1c1cc(F)c(F)c(F)c1 ZINC000782171768 585809195 /nfs/dbraw/zinc/80/91/95/585809195.db2.gz NKMSFZNDCNLTPA-PHDIDXHHSA-N -1 3 231.173 1.713 20 30 BDEDHM Cc1cc(C(=O)N[O-])nn1-c1ccc(F)cc1 ZINC000782172246 585809211 /nfs/dbraw/zinc/80/92/11/585809211.db2.gz NOOUQRISIKSGDV-UHFFFAOYSA-N -1 3 235.218 1.439 20 30 BDEDHM C[C@@H](OC1CCCCCC1)C(=O)N[O-] ZINC000782172001 585809222 /nfs/dbraw/zinc/80/92/22/585809222.db2.gz IJVSMTMESGPJTR-MRVPVSSYSA-N -1 3 201.266 1.620 20 30 BDEDHM O=C(CCc1cccc([N+](=O)[O-])c1)N[O-] ZINC000782173309 585809387 /nfs/dbraw/zinc/80/93/87/585809387.db2.gz OHTUNCGGXJYPIC-UHFFFAOYSA-N -1 3 210.189 1.033 20 30 BDEDHM O=C(C[C@@H]1OCCc2ccccc21)N[O-] ZINC000782172562 585809420 /nfs/dbraw/zinc/80/94/20/585809420.db2.gz YSMSQLYIIXJTGO-JTQLQIEISA-N -1 3 207.229 1.196 20 30 BDEDHM O=C1CN(N=Cc2cc(Cl)cs2)C(=O)[N-]1 ZINC000782178902 585809920 /nfs/dbraw/zinc/80/99/20/585809920.db2.gz ILBLIPLPVKLHRK-UHFFFAOYSA-N -1 3 243.675 1.287 20 30 BDEDHM CC(C)(C)OC(=O)NC1(CC(=O)N[O-])CCC1 ZINC000782178405 585809930 /nfs/dbraw/zinc/80/99/30/585809930.db2.gz URFRZUSFLHIVRV-UHFFFAOYSA-N -1 3 244.291 1.329 20 30 BDEDHM C=CCCCCCn1ccc(C=N[O-])nc1=O ZINC000783028406 585827050 /nfs/dbraw/zinc/82/70/50/585827050.db2.gz YPYNGSWQPMEDPA-UHFFFAOYSA-N -1 3 235.287 1.798 20 30 BDEDHM C[C@H]1CCC(=N[N-]S(C)(=O)=O)[C@@H](C)C1 ZINC000783854072 585844731 /nfs/dbraw/zinc/84/47/31/585844731.db2.gz JQEKDKXGXIKSKB-YUMQZZPRSA-N -1 3 218.322 1.348 20 30 BDEDHM C[C@H](Oc1ccc(C(F)(F)F)cc1)C(=O)N[O-] ZINC000783879627 585845565 /nfs/dbraw/zinc/84/55/65/585845565.db2.gz DYMMITXUSILDPE-LURJTMIESA-N -1 3 249.188 1.978 20 30 BDEDHM COCC#CCOC(=O)c1cc2occc2[n-]1 ZINC000786032896 585885888 /nfs/dbraw/zinc/88/58/88/585885888.db2.gz XKTDWYZLHLYVQE-UHFFFAOYSA-N -1 3 233.223 1.568 20 30 BDEDHM CCc1cccc(C(=O)NCCC#N)c1[O-] ZINC000787623480 585913173 /nfs/dbraw/zinc/91/31/73/585913173.db2.gz MVLAJEQRHWGYAK-UHFFFAOYSA-N -1 3 218.256 1.598 20 30 BDEDHM N#CCNC(=O)c1cc2sccc2c([O-])c1 ZINC000788309832 585921571 /nfs/dbraw/zinc/92/15/71/585921571.db2.gz SADYEOPFZLNSIE-UHFFFAOYSA-N -1 3 232.264 1.860 20 30 BDEDHM C#CCCC/N=C/c1c([O-])c(C)ncc1CO ZINC000788673999 585928991 /nfs/dbraw/zinc/92/89/91/585928991.db2.gz AOYTZPZMGDNSLI-RIYZIHGNSA-N -1 3 232.283 1.420 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CCC12CCCC2 ZINC000788722949 585929559 /nfs/dbraw/zinc/92/95/59/585929559.db2.gz IMKQRVRWPILPLC-UHFFFAOYSA-N -1 3 218.304 1.964 20 30 BDEDHM CC[C@H](C)NN=C1C(=O)[N-]c2c1cccc2F ZINC000790180840 585959494 /nfs/dbraw/zinc/95/94/94/585959494.db2.gz AZJGLXKBVYRGPD-ZETCQYMHSA-N -1 3 235.262 1.870 20 30 BDEDHM C[C@H]1OCC[C@H]1COC(=O)c1ccc(C#N)[n-]1 ZINC000793432832 586019727 /nfs/dbraw/zinc/01/97/27/586019727.db2.gz WUJSPDVSMSKDII-BDAKNGLRSA-N -1 3 234.255 1.468 20 30 BDEDHM Cc1ccc2c(c1)CC[C@@H](C(=O)N[O-])O2 ZINC000794924799 586055296 /nfs/dbraw/zinc/05/52/96/586055296.db2.gz WALWRWVNGQHDHS-JTQLQIEISA-N -1 3 207.229 1.194 20 30 BDEDHM CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1C(=O)N[O-] ZINC000794924014 586055475 /nfs/dbraw/zinc/05/54/75/586055475.db2.gz PMUYDPUEETWVRZ-ZETCQYMHSA-N -1 3 244.291 1.137 20 30 BDEDHM COCCN(C)N=Cc1ccc([O-])c(F)c1 ZINC000794969151 586059342 /nfs/dbraw/zinc/05/93/42/586059342.db2.gz WBEWGNGZWWSIOE-UHFFFAOYSA-N -1 3 226.251 1.443 20 30 BDEDHM Cc1ncc(CO)c(/C=N\[C@@H]2C[C@H]2C2CC2)c1[O-] ZINC000797399636 586126275 /nfs/dbraw/zinc/12/62/75/586126275.db2.gz YTKMNAROXGOFRH-ZWVSQKLYSA-N -1 3 246.310 1.805 20 30 BDEDHM CC(C)C[C@H](C)Cn1ccc(C=N[O-])nc1=O ZINC000799175813 586164477 /nfs/dbraw/zinc/16/44/77/586164477.db2.gz RFFKDPQSKAAKGM-JTQLQIEISA-N -1 3 237.303 1.734 20 30 BDEDHM CC#CCOC(=O)c1cc(F)cc2nn[n-]c21 ZINC000800260501 586207123 /nfs/dbraw/zinc/20/71/23/586207123.db2.gz IVRFTNBMABCLCQ-UHFFFAOYSA-N -1 3 233.202 1.277 20 30 BDEDHM CC#CCOC(=O)c1cc(F)cc2[n-]nnc21 ZINC000800260501 586207121 /nfs/dbraw/zinc/20/71/21/586207121.db2.gz IVRFTNBMABCLCQ-UHFFFAOYSA-N -1 3 233.202 1.277 20 30 BDEDHM CC#CCOC(=O)c1cc(F)cc2n[n-]nc21 ZINC000800260501 586207125 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C/C(=C\C(=O)N[C@@H]1CCN([O-])C1=O)C(C)(C)C ZINC000816692053 586756727 /nfs/dbraw/zinc/75/67/27/586756727.db2.gz FRAYGIGJZMJDFK-FCZSHJHJSA-N -1 3 240.303 1.085 20 30 BDEDHM Cc1cc(C)cc(C(=O)N[C@H]2CCN([O-])C2=O)c1 ZINC000816695705 586757328 /nfs/dbraw/zinc/75/73/28/586757328.db2.gz JFRQYNDHALZTLS-NSHDSACASA-N -1 3 248.282 1.023 20 30 BDEDHM Cc1cccc(C(=O)N[C@@H]2CCCN([O-])C2=O)c1 ZINC000816754354 586762231 /nfs/dbraw/zinc/76/22/31/586762231.db2.gz BRSZSQJEJLMFQW-LLVKDONJSA-N -1 3 248.282 1.105 20 30 BDEDHM N#Cc1cccc(CC(=O)[N-]OCCC2CC2)c1 ZINC000817437191 586805593 /nfs/dbraw/zinc/80/55/93/586805593.db2.gz HQWWBLKGWCIOIX-UHFFFAOYSA-N -1 3 244.294 1.949 20 30 BDEDHM C=CC[C@H](C)NC(=O)c1ccc(N)cc1[O-] ZINC000817946099 586847009 /nfs/dbraw/zinc/84/70/09/586847009.db2.gz RPKKMIITGOYMAY-QMMMGPOBSA-N -1 3 220.272 1.669 20 30 BDEDHM C=CCCO[C@H](C)C(=O)[N-]C1=NC[C@@H](C)S1 ZINC000819766416 586991549 /nfs/dbraw/zinc/99/15/49/586991549.db2.gz OBBHMWIYILTIQP-RKDXNWHRSA-N -1 3 242.344 1.575 20 30 BDEDHM CC[C@@](C)(C#N)C(=O)[N-]C1=NC[C@@H](C)S1 ZINC000819776464 586992278 /nfs/dbraw/zinc/99/22/78/586992278.db2.gz DFYLPYOYWPLKSI-XCBNKYQSSA-N -1 3 225.317 1.534 20 30 BDEDHM C=C[C@@H](CC)CC(=O)N[C@H]1CCCN([O-])C1=O ZINC000820544478 587053402 /nfs/dbraw/zinc/05/34/02/587053402.db2.gz MAKUEHTUEWKOPQ-UWVGGRQHSA-N -1 3 240.303 1.085 20 30 BDEDHM CN(CCC#N)c1cccc(F)c1-c1nnn[n-]1 ZINC000821597933 587131512 /nfs/dbraw/zinc/13/15/12/587131512.db2.gz LRWFDJWTJXNBNU-UHFFFAOYSA-N -1 3 246.249 1.356 20 30 BDEDHM CN(CCC#N)c1cccc(F)c1-c1nn[n-]n1 ZINC000821597933 587131514 /nfs/dbraw/zinc/13/15/14/587131514.db2.gz LRWFDJWTJXNBNU-UHFFFAOYSA-N -1 3 246.249 1.356 20 30 BDEDHM C=CCN1CCC[C@@H](C)[C@@H]1CNC(=O)[O-] ZINC000823506759 587228232 /nfs/dbraw/zinc/22/82/32/587228232.db2.gz LKBLUUYZFRQABR-ZJUUUORDSA-N -1 3 212.293 1.541 20 30 BDEDHM N#Cc1cccc(NC([O-])=NOCC2CCC2)n1 ZINC000823859262 587244129 /nfs/dbraw/zinc/24/41/29/587244129.db2.gz YOFXDRBBYIPRKA-UHFFFAOYSA-N -1 3 246.270 1.806 20 30 BDEDHM N#Cc1cccc(NC(=O)[N-]OCC2CCC2)n1 ZINC000823859262 587244131 /nfs/dbraw/zinc/24/41/31/587244131.db2.gz YOFXDRBBYIPRKA-UHFFFAOYSA-N -1 3 246.270 1.806 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)CCc1cc(C)on1 ZINC000824033876 587249978 /nfs/dbraw/zinc/24/99/78/587249978.db2.gz VGEPOPREAWCCOW-QMMMGPOBSA-N -1 3 224.260 1.538 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)C[C@@H]1CC[C@@H](C2CC2)O1 ZINC000824033059 587250067 /nfs/dbraw/zinc/25/00/67/587250067.db2.gz ATTWMSYJVOTOSG-DLOVCJGASA-N -1 3 239.315 1.956 20 30 BDEDHM CC(C)O[C@H](C(=O)N[O-])c1ccccc1 ZINC000824221405 587261127 /nfs/dbraw/zinc/26/11/27/587261127.db2.gz OJIURGFGTYMKQD-JTQLQIEISA-N -1 3 209.245 1.658 20 30 BDEDHM C=C(C)CO[N-]C(=O)[C@H]1CCN1C1CCCC1 ZINC000824231922 587261586 /nfs/dbraw/zinc/26/15/86/587261586.db2.gz CYGZRANWNWXMRH-GFCCVEGCSA-N -1 3 238.331 1.627 20 30 BDEDHM C=CCCO[N-]C(=O)C[C@@H]1CC[C@H](C2CC2)O1 ZINC000825566239 587325451 /nfs/dbraw/zinc/32/54/51/587325451.db2.gz RPIVWZQRQUDKKE-NWDGAFQWSA-N -1 3 239.315 1.958 20 30 BDEDHM CCON=C(C)c1ccc(-c2nnn[n-]2)c(F)c1 ZINC000825603782 587326916 /nfs/dbraw/zinc/32/69/16/587326916.db2.gz CDIXYFXQBDUFFR-UHFFFAOYSA-N -1 3 249.249 1.766 20 30 BDEDHM CCON=C(C)c1ccc(-c2nn[n-]n2)c(F)c1 ZINC000825603782 587326918 /nfs/dbraw/zinc/32/69/18/587326918.db2.gz CDIXYFXQBDUFFR-UHFFFAOYSA-N -1 3 249.249 1.766 20 30 BDEDHM C#CCN(CC)Cc1ccc(F)cc1C(=O)[O-] ZINC000825614072 587327712 /nfs/dbraw/zinc/32/77/12/587327712.db2.gz CVGUGDDYQRLGOO-UHFFFAOYSA-N -1 3 235.258 1.979 20 30 BDEDHM C=C[C@H](C)ON=C([O-])Nc1nn(C)cc1C ZINC000826024168 587348617 /nfs/dbraw/zinc/34/86/17/587348617.db2.gz UAZVHSOPJQYIQI-QMMMGPOBSA-N -1 3 224.264 1.356 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)Nc1nn(C)cc1C ZINC000826024168 587348618 /nfs/dbraw/zinc/34/86/18/587348618.db2.gz UAZVHSOPJQYIQI-QMMMGPOBSA-N -1 3 224.264 1.356 20 30 BDEDHM CON=C(C)c1ccc(-c2nnn[n-]2)cc1F ZINC000826166505 587351656 /nfs/dbraw/zinc/35/16/56/587351656.db2.gz OBEXVOLXTAYOOO-UHFFFAOYSA-N -1 3 235.222 1.376 20 30 BDEDHM CON=C(C)c1ccc(-c2nn[n-]n2)cc1F ZINC000826166505 587351657 /nfs/dbraw/zinc/35/16/57/587351657.db2.gz OBEXVOLXTAYOOO-UHFFFAOYSA-N -1 3 235.222 1.376 20 30 BDEDHM CCN(CCNC(=O)[O-])Cc1ccc(C#N)cc1 ZINC000827146478 587371066 /nfs/dbraw/zinc/37/10/66/587371066.db2.gz PPHQJHXQXURQRI-UHFFFAOYSA-N -1 3 247.298 1.648 20 30 BDEDHM C#CCO[C@H](C)C(=O)Nc1cccc([O-])c1F ZINC000827973717 587414148 /nfs/dbraw/zinc/41/41/48/587414148.db2.gz LNRGQJNNPLCDNR-MRVPVSSYSA-N -1 3 237.230 1.508 20 30 BDEDHM C=C1CCC(CNC(=O)c2cc(=O)[n-]cn2)CC1 ZINC000830980701 587579654 /nfs/dbraw/zinc/57/96/54/587579654.db2.gz USMNTUJAIJESQV-UHFFFAOYSA-N -1 3 247.298 1.658 20 30 BDEDHM C=C(CC)CN1CC[C@](F)(C(=O)[O-])C1 ZINC000833369765 587709801 /nfs/dbraw/zinc/70/98/01/587709801.db2.gz DQKPBQBYRSWWHJ-SNVBAGLBSA-N -1 3 201.241 1.451 20 30 BDEDHM C/C(=C\CN1CCC(CC#N)CC1)C(=O)[O-] ZINC000833382397 587711359 /nfs/dbraw/zinc/71/13/59/587711359.db2.gz JFUMTFRKKNMPMQ-XCVCLJGOSA-N -1 3 222.288 1.643 20 30 BDEDHM CC(C)(CCC#N)CN1CC[C@@](F)(C(=O)[O-])C1 ZINC000833456925 587715324 /nfs/dbraw/zinc/71/53/24/587715324.db2.gz BYUDRARKRDORJG-LBPRGKRZSA-N -1 3 242.294 1.815 20 30 BDEDHM C[C@@H]1C[C@@H](CNC(=O)[O-])CN1CCCC#N ZINC000833835408 587733290 /nfs/dbraw/zinc/73/32/90/587733290.db2.gz YWUTYNWEAJQLNA-ZJUUUORDSA-N -1 3 225.292 1.268 20 30 BDEDHM C=C[C@@H]1OCC[C@H]1NC(=O)c1cccc(O)c1[O-] ZINC000834126977 587746661 /nfs/dbraw/zinc/74/66/61/587746661.db2.gz DEFXKDYXGNNVEZ-KOLCDFICSA-N -1 3 249.266 1.171 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2COCC2(C)C)n1 ZINC000834912716 587770429 /nfs/dbraw/zinc/77/04/29/587770429.db2.gz QHDLSUXOQCSTDZ-UHFFFAOYSA-N -1 3 236.275 1.315 20 30 BDEDHM Cc1cc(=O)[n-]c(NNC=C2CC2(F)F)n1 ZINC000834912839 587770588 /nfs/dbraw/zinc/77/05/88/587770588.db2.gz UDOPPZDSKQYSCP-LURJTMIESA-N -1 3 228.202 1.544 20 30 BDEDHM C[C@H](NN=Cc1cccc(O)c1[O-])C(F)(F)F ZINC000834996158 587776286 /nfs/dbraw/zinc/77/62/86/587776286.db2.gz OOXGZYOFZRBNQX-LURJTMIESA-N -1 3 248.204 1.972 20 30 BDEDHM C[C@@H](NN=Cc1ccc([O-])cn1)C(F)(F)F ZINC000834999158 587776663 /nfs/dbraw/zinc/77/66/63/587776663.db2.gz BZSOEKNXGXHSQO-ZCFIWIBFSA-N -1 3 233.193 1.662 20 30 BDEDHM C=CCON=C([O-])Nc1cccc(N(C)C)n1 ZINC000836244388 587829343 /nfs/dbraw/zinc/82/93/43/587829343.db2.gz QZIXSHOUGLTMNG-UHFFFAOYSA-N -1 3 236.275 1.387 20 30 BDEDHM C=CCO[N-]C(=O)Nc1cccc(N(C)C)n1 ZINC000836244388 587829344 /nfs/dbraw/zinc/82/93/44/587829344.db2.gz QZIXSHOUGLTMNG-UHFFFAOYSA-N -1 3 236.275 1.387 20 30 BDEDHM C=CCON=C([O-])Nc1cnn(CC2CC2)c1 ZINC000836438074 587833379 /nfs/dbraw/zinc/83/33/79/587833379.db2.gz HZVSGWSPDCOYTO-UHFFFAOYSA-N -1 3 236.275 1.532 20 30 BDEDHM C=CCO[N-]C(=O)Nc1cnn(CC2CC2)c1 ZINC000836438074 587833380 /nfs/dbraw/zinc/83/33/80/587833380.db2.gz HZVSGWSPDCOYTO-UHFFFAOYSA-N -1 3 236.275 1.532 20 30 BDEDHM C=CCON=C([O-])Nc1cc(CCC)nn1C ZINC000836491642 587834415 /nfs/dbraw/zinc/83/44/15/587834415.db2.gz VYPNOTOXNCOMFJ-UHFFFAOYSA-N -1 3 238.291 1.612 20 30 BDEDHM C=CCO[N-]C(=O)Nc1cc(CCC)nn1C 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ZINC001232678338 978239588 /nfs/dbraw/zinc/23/95/88/978239588.db2.gz VSEVIOURJQFKAR-UHFFFAOYSA-N -1 3 245.326 1.400 20 30 BDEDHM COC[C@@H]1CCN1Cc1cc(C#N)ccc1[O-] ZINC001232681612 978248172 /nfs/dbraw/zinc/24/81/72/978248172.db2.gz TWLRLFHGNGLZLK-LBPRGKRZSA-N -1 3 232.283 1.485 20 30 BDEDHM C#CCN1CCN(Cc2cccc([O-])c2F)CC1 ZINC001233056793 978453207 /nfs/dbraw/zinc/45/32/07/978453207.db2.gz ICFCYJPINBJRFF-UHFFFAOYSA-N -1 3 248.301 1.282 20 30 BDEDHM COc1cc(/C=N/[O-])ccc1OC[C@@H]1CCO1 ZINC001233799334 978699574 /nfs/dbraw/zinc/69/95/74/978699574.db2.gz IJIZNUPCANPAGB-JLATVTFTSA-N -1 3 237.255 1.671 20 30 BDEDHM O=C1C=C[C@@H](Oc2cccc([O-])c2F)C1 ZINC001233870569 978721339 /nfs/dbraw/zinc/72/13/39/978721339.db2.gz GAFRVBZGTVHORX-MRVPVSSYSA-N -1 3 208.188 1.808 20 30 BDEDHM N#CCCCCNCc1ncc(C(=O)[O-])s1 ZINC001601065680 978768793 /nfs/dbraw/zinc/76/87/93/978768793.db2.gz MZOSHLXBLZSVPB-UHFFFAOYSA-N -1 3 239.300 1.625 20 30 BDEDHM N#Cc1c(F)cccc1CN[C@H]1C[C@H](C(=O)[O-])C1 ZINC001601082345 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586989605 /nfs/dbraw/zinc/98/96/05/586989605.db2.gz ISVGGETYVBBTQK-SSDOTTSWSA-N -1 3 233.250 1.992 20 30 BDEDHM C=C[C@H](C)NC(=O)c1sccc1-c1nnn[n-]1 ZINC000819729829 586989735 /nfs/dbraw/zinc/98/97/35/586989735.db2.gz NIWRDQMQHMMRDG-LURJTMIESA-N -1 3 249.299 1.233 20 30 BDEDHM C=C[C@H](C)NC(=O)c1sccc1-c1nn[n-]n1 ZINC000819729829 586989736 /nfs/dbraw/zinc/98/97/36/586989736.db2.gz NIWRDQMQHMMRDG-LURJTMIESA-N -1 3 249.299 1.233 20 30 BDEDHM C=CCOc1cc(-c2nnn[n-]2)ccc1C ZINC000819759382 586990151 /nfs/dbraw/zinc/99/01/51/586990151.db2.gz VSIAYIHIVZJFQO-UHFFFAOYSA-N -1 3 216.244 1.740 20 30 BDEDHM C=CCOc1cc(-c2nn[n-]n2)ccc1C ZINC000819759382 586990152 /nfs/dbraw/zinc/99/01/52/586990152.db2.gz VSIAYIHIVZJFQO-UHFFFAOYSA-N -1 3 216.244 1.740 20 30 BDEDHM N#CC(=C([O-])C=C[C@@H]1CCCO1)c1ccccn1 ZINC000819941127 587004424 /nfs/dbraw/zinc/00/44/24/587004424.db2.gz HQNVPFNOENZNHP-KZQRZKTQSA-N -1 3 242.278 1.993 20 30 BDEDHM CCC(CC)(CC)C(=O)N[C@@H]1CCN([O-])C1=O ZINC000820150199 587027975 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974793408 /nfs/dbraw/zinc/79/34/08/974793408.db2.gz VBOQZEWNKKCLNA-UPEURCBCSA-N -1 3 221.256 1.908 20 30 BDEDHM C#CC[C@H](CC)Oc1nccc(/C=N/[O-])n1 ZINC001226255311 974841166 /nfs/dbraw/zinc/84/11/66/974841166.db2.gz HTXXEVAWPCHPBO-XNFYSYIQSA-N -1 3 219.244 1.465 20 30 BDEDHM CCC#C[C@@H](C)Oc1[n-]c(=O)nnc1C ZINC001226463660 974914778 /nfs/dbraw/zinc/91/47/78/974914778.db2.gz JRGVEZZUPAXJDD-SSDOTTSWSA-N -1 3 207.233 1.066 20 30 BDEDHM CC#CC[C@H](NCc1cccc(OC)n1)C(=O)[O-] ZINC001331997641 974915564 /nfs/dbraw/zinc/91/55/64/974915564.db2.gz FIAYORVBWCZSQU-NSHDSACASA-N -1 3 248.282 1.046 20 30 BDEDHM CCCCCCN([O-])C(=O)C1CN(C(C)=O)C1 ZINC001332008314 974918717 /nfs/dbraw/zinc/91/87/17/974918717.db2.gz XPFPTAKHBITYEF-UHFFFAOYSA-N -1 3 242.319 1.263 20 30 BDEDHM Cc1nc(O[C@H](C)CS)cc(=O)[n-]1 ZINC001226510407 974934772 /nfs/dbraw/zinc/93/47/72/974934772.db2.gz ASTUTVZMYSDMBD-RXMQYKEDSA-N -1 3 200.263 1.188 20 30 BDEDHM CCOC(=O)c1cc(C=NOC(C)(C)C)[n-]n1 ZINC001332319599 975055194 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C[C@H](CC#N)C(=O)N=c1cc([C@H]2CCCO2)[n-][nH]1 ZINC000597843432 348831269 /nfs/dbraw/zinc/83/12/69/348831269.db2.gz URCUCQSPHUWAQQ-PSASIEDQSA-N -1 3 248.286 1.171 20 30 BDEDHM CCc1ccc([O-])c(C(=O)N2CC(CC#N)C2)c1 ZINC000598029928 348865988 /nfs/dbraw/zinc/86/59/88/348865988.db2.gz IMRUXVKUMAKTIT-UHFFFAOYSA-N -1 3 244.294 1.940 20 30 BDEDHM C[C@@H](C#N)N(C(=O)Cc1cncc([O-])c1)C1CC1 ZINC000598135571 348903245 /nfs/dbraw/zinc/90/32/45/348903245.db2.gz YKEZGMVIYAQGCM-VIFPVBQESA-N -1 3 245.282 1.233 20 30 BDEDHM C[C@H](C#N)CN(C)C(=O)c1cc(F)c[n-]c1=O ZINC000598659201 349013471 /nfs/dbraw/zinc/01/34/71/349013471.db2.gz RJVISNLKRARPDM-SSDOTTSWSA-N -1 3 237.234 1.158 20 30 BDEDHM CC(C)(C#N)CNC(=O)c1cc(F)c[n-]c1=O ZINC000598693904 349017951 /nfs/dbraw/zinc/01/79/51/349017951.db2.gz GCKPTQHENMMNIL-UHFFFAOYSA-N -1 3 237.234 1.206 20 30 BDEDHM N#Cc1[n-]c(=NC[C@H]2C[C@@H](O)C2)sc1Cl ZINC000599174455 349111966 /nfs/dbraw/zinc/11/19/66/349111966.db2.gz OYZXTJLBVMBPNP-OLQVQODUSA-N -1 3 243.719 1.273 20 30 BDEDHM Cc1cccc([O-])c1C(=O)N[C@@H](C)CC#N ZINC000599220954 349126845 /nfs/dbraw/zinc/12/68/45/349126845.db2.gz HZZLTYSQSANEHJ-VIFPVBQESA-N -1 3 218.256 1.733 20 30 BDEDHM COCCC/N=C/c1c([O-])c(C)ncc1CO ZINC000005110549 350193543 /nfs/dbraw/zinc/19/35/43/350193543.db2.gz KCGZUWSAARRJEB-NTUHNPAUSA-N -1 3 238.287 1.043 20 30 BDEDHM C=CC(C)(C)CCNC(=O)c1cc(=O)[n-]cn1 ZINC000628311406 350811880 /nfs/dbraw/zinc/81/18/80/350811880.db2.gz LRTJRTNTVZYSMS-UHFFFAOYSA-N -1 3 235.287 1.514 20 30 BDEDHM COc1cc(C(=O)N(CC#N)C2CC2)ccc1[O-] ZINC000275927351 351607671 /nfs/dbraw/zinc/60/76/71/351607671.db2.gz AGQQWLZJIZEQSA-UHFFFAOYSA-N -1 3 246.266 1.529 20 30 BDEDHM C=C[C@H](C)[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000152734470 538106661 /nfs/dbraw/zinc/10/66/61/538106661.db2.gz QMXAJNJNEISJAG-VIFPVBQESA-N -1 3 243.303 1.987 20 30 BDEDHM CCc1nc(C(=O)[N-]c2n[nH]c(C)n2)co1 ZINC000331073195 353215610 /nfs/dbraw/zinc/21/56/10/353215610.db2.gz UCVSWRVHCSTXHV-UHFFFAOYSA-N -1 3 221.220 1.300 20 30 BDEDHM CC[C@@H](C)n1ncc(NC(=O)c2cnn[n-]2)c1C ZINC000331107032 353219752 /nfs/dbraw/zinc/21/97/52/353219752.db2.gz GWYWXANQHMGYLS-SSDOTTSWSA-N -1 3 248.290 1.917 20 30 BDEDHM CC[C@@H](C)n1ncc(NC(=O)c2c[n-]nn2)c1C ZINC000331107032 353219755 /nfs/dbraw/zinc/21/97/55/353219755.db2.gz GWYWXANQHMGYLS-SSDOTTSWSA-N -1 3 248.290 1.917 20 30 BDEDHM CC[C@@H](C)n1ncc(NC(=O)c2cn[n-]n2)c1C ZINC000331107032 353219757 /nfs/dbraw/zinc/21/97/57/353219757.db2.gz GWYWXANQHMGYLS-SSDOTTSWSA-N -1 3 248.290 1.917 20 30 BDEDHM CC[C@@H](O)CCCNC(=O)c1csc(=O)[n-]1 ZINC000330980202 353209403 /nfs/dbraw/zinc/20/94/03/353209403.db2.gz GNIZUOKSXYVPJS-SSDOTTSWSA-N -1 3 244.316 1.704 20 30 BDEDHM CC[C@@H](CCO)CNC(=O)c1csc(=O)[n-]1 ZINC000331005625 353211094 /nfs/dbraw/zinc/21/10/94/353211094.db2.gz PNHYZIOJQIGJGM-ZETCQYMHSA-N -1 3 244.316 1.562 20 30 BDEDHM C=CCCCC(=O)Nc1nnc(SC)[n-]1 ZINC000267190630 188260711 /nfs/dbraw/zinc/26/07/11/188260711.db2.gz PDLCCNJHSWODBG-UHFFFAOYSA-N -1 3 226.305 1.821 20 30 BDEDHM C=CCCCC(=O)Nc1nc(SC)n[n-]1 ZINC000267190630 188260713 /nfs/dbraw/zinc/26/07/13/188260713.db2.gz PDLCCNJHSWODBG-UHFFFAOYSA-N -1 3 226.305 1.821 20 30 BDEDHM C=CCCCC(=O)Nc1n[n-]c(SC)n1 ZINC000267190630 188260715 /nfs/dbraw/zinc/26/07/15/188260715.db2.gz PDLCCNJHSWODBG-UHFFFAOYSA-N -1 3 226.305 1.821 20 30 BDEDHM C[C@@H](C#N)CN(C)C(=O)c1ccc2n[n-]nc2c1 ZINC000057309519 353385496 /nfs/dbraw/zinc/38/54/96/353385496.db2.gz NJCZHPLSONJTGI-QMMMGPOBSA-N -1 3 243.270 1.190 20 30 BDEDHM C#CCN(CC#C)Cc1nc(C)ccc1[O-] ZINC000093461389 353487083 /nfs/dbraw/zinc/48/70/83/353487083.db2.gz XMIHPSQHOXKXOF-UHFFFAOYSA-N -1 3 214.268 1.164 20 30 BDEDHM C#C[C@H](NC(=O)c1ccc(OC)cc1[O-])C(C)C ZINC000282337693 353474190 /nfs/dbraw/zinc/47/41/90/353474190.db2.gz ZGNFENMIWJMKAD-LBPRGKRZSA-N -1 3 247.294 1.788 20 30 BDEDHM C#C[C@@H](NC(=O)c1ccc(OC)cc1[O-])C(C)C ZINC000282337690 353474745 /nfs/dbraw/zinc/47/47/45/353474745.db2.gz ZGNFENMIWJMKAD-GFCCVEGCSA-N -1 3 247.294 1.788 20 30 BDEDHM C#CCCCCNC(=O)c1cccc(O)c1[O-] 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/nfs/dbraw/zinc/99/44/16/586994416.db2.gz NDXSDFMRFBLZIG-MRVPVSSYSA-N -1 3 210.302 1.397 20 30 BDEDHM CC(C)CCCCC(=O)N[C@@H]1CCN([O-])C1=O ZINC000820136348 587026122 /nfs/dbraw/zinc/02/61/22/587026122.db2.gz AJKGLJSNTAGOEE-SNVBAGLBSA-N -1 3 242.319 1.309 20 30 BDEDHM CC1(C(=O)N[C@@H]2CCN([O-])C2=O)CCCCC1 ZINC000820144123 587026967 /nfs/dbraw/zinc/02/69/67/587026967.db2.gz SHMIMNACXDMEAJ-SECBINFHSA-N -1 3 240.303 1.063 20 30 BDEDHM CC(C)C[C@@H](C)CC(=O)N[C@@H]1CCN([O-])C1=O ZINC000820179312 587032289 /nfs/dbraw/zinc/03/22/89/587032289.db2.gz ITTSHUQVUVLRBA-NXEZZACHSA-N -1 3 242.319 1.165 20 30 BDEDHM CC[C@H](C)[C@@H](C)C(=O)N[C@@H]1CCCN([O-])C1=O ZINC000820482698 587050996 /nfs/dbraw/zinc/05/09/96/587050996.db2.gz QHRAASYGPFYNIO-IVZWLZJFSA-N -1 3 242.319 1.165 20 30 BDEDHM CN(CCC(=O)[O-])Cc1cc(C#N)cs1 ZINC000820586129 587056234 /nfs/dbraw/zinc/05/62/34/587056234.db2.gz LPYODCZDDROGPB-UHFFFAOYSA-N -1 3 224.285 1.526 20 30 BDEDHM CCCNN=Cc1ccc(-c2nnn[n-]2)cc1F ZINC000821117876 587096889 /nfs/dbraw/zinc/09/68/89/587096889.db2.gz CDQBZMIZFFODAI-UHFFFAOYSA-N -1 3 248.265 1.339 20 30 BDEDHM CCCNN=Cc1ccc(-c2nn[n-]n2)cc1F ZINC000821117876 587096891 /nfs/dbraw/zinc/09/68/91/587096891.db2.gz CDQBZMIZFFODAI-UHFFFAOYSA-N -1 3 248.265 1.339 20 30 BDEDHM C=C[C@H](CC)CC(=O)[N-]O[C@@H](CO)C(C)C ZINC000821741143 587136467 /nfs/dbraw/zinc/13/64/67/587136467.db2.gz LDVUMQHVSXSPKN-MNOVXSKESA-N -1 3 229.320 1.653 20 30 BDEDHM C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)N[O-] ZINC000822219782 587158355 /nfs/dbraw/zinc/15/83/55/587158355.db2.gz QPQFIKXLTWBVCQ-MRVPVSSYSA-N -1 3 232.239 1.007 20 30 BDEDHM C#C[C@@](C)(CC)NC(=O)c1cc(F)c[n-]c1=O ZINC000823255511 587211733 /nfs/dbraw/zinc/21/17/33/587211733.db2.gz ZNKJENKJLROZTP-LBPRGKRZSA-N -1 3 236.246 1.458 20 30 BDEDHM C=CCN1CCC[C@H](C)[C@@H]1CNC(=O)[O-] ZINC000823506757 587228014 /nfs/dbraw/zinc/22/80/14/587228014.db2.gz LKBLUUYZFRQABR-UWVGGRQHSA-N -1 3 212.293 1.541 20 30 BDEDHM CC(=Nn1cnnc1)[C@@H]1CCCCN1C(=O)[O-] ZINC000823532373 587229939 /nfs/dbraw/zinc/22/99/39/587229939.db2.gz IKXYDWWPCMBCSN-VIFPVBQESA-N -1 3 237.263 1.035 20 30 BDEDHM C#CCCCn1cc(C)c(-c2nnn[n-]2)c1 ZINC000823844974 587242567 /nfs/dbraw/zinc/24/25/67/587242567.db2.gz LVULNFOWPNGLOC-UHFFFAOYSA-N -1 3 215.260 1.390 20 30 BDEDHM C#CCCCn1cc(C)c(-c2nn[n-]n2)c1 ZINC000823844974 587242568 /nfs/dbraw/zinc/24/25/68/587242568.db2.gz LVULNFOWPNGLOC-UHFFFAOYSA-N -1 3 215.260 1.390 20 30 BDEDHM C#CCCNc1cccc(-c2nnn[n-]2)c1 ZINC000823845533 587242598 /nfs/dbraw/zinc/24/25/98/587242598.db2.gz VUFVDZFUCJIKBW-UHFFFAOYSA-N -1 3 213.244 1.302 20 30 BDEDHM C#CCCNc1cccc(-c2nn[n-]n2)c1 ZINC000823845533 587242599 /nfs/dbraw/zinc/24/25/99/587242599.db2.gz VUFVDZFUCJIKBW-UHFFFAOYSA-N -1 3 213.244 1.302 20 30 BDEDHM C#CCCNc1nccc(C)c1-c1nnn[n-]1 ZINC000823845437 587243066 /nfs/dbraw/zinc/24/30/66/587243066.db2.gz SHVDJLWWIAEIOM-UHFFFAOYSA-N -1 3 228.259 1.005 20 30 BDEDHM C#CCCNc1nccc(C)c1-c1nn[n-]n1 ZINC000823845437 587243067 /nfs/dbraw/zinc/24/30/67/587243067.db2.gz SHVDJLWWIAEIOM-UHFFFAOYSA-N -1 3 228.259 1.005 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)C1=C(C)N(C(C)C)CC1 ZINC000824033105 587250028 /nfs/dbraw/zinc/25/00/28/587250028.db2.gz CARLOLKUOUDGHG-SNVBAGLBSA-N -1 3 238.331 1.997 20 30 BDEDHM C[C@H](C(=O)N[O-])N(C(=O)OC(C)(C)C)C1CC1 ZINC000824214885 587260812 /nfs/dbraw/zinc/26/08/12/587260812.db2.gz ITZHBEBGEXUERQ-SSDOTTSWSA-N -1 3 244.291 1.280 20 30 BDEDHM C[C@@H](OCCc1ccccc1)C(=O)N[O-] ZINC000824221390 587261197 /nfs/dbraw/zinc/26/11/97/587261197.db2.gz OAUPBLKOZZEPRJ-SECBINFHSA-N -1 3 209.245 1.140 20 30 BDEDHM C[C@@H](NCC#N)c1ccc(-c2nnn[n-]2)cc1 ZINC000824554786 587275977 /nfs/dbraw/zinc/27/59/77/587275977.db2.gz SGABKKKBKBRQKF-MRVPVSSYSA-N -1 3 228.259 1.041 20 30 BDEDHM C[C@@H](NCC#N)c1ccc(-c2nn[n-]n2)cc1 ZINC000824554786 587275979 /nfs/dbraw/zinc/27/59/79/587275979.db2.gz SGABKKKBKBRQKF-MRVPVSSYSA-N -1 3 228.259 1.041 20 30 BDEDHM C=C[C@H](C)ON=C([O-])Nc1c(C)cnn1CC ZINC000825137586 587306049 /nfs/dbraw/zinc/30/60/49/587306049.db2.gz BOZMQJXVSVIQFO-VIFPVBQESA-N -1 3 238.291 1.839 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)Nc1c(C)cnn1CC ZINC000825137586 587306050 /nfs/dbraw/zinc/30/60/50/587306050.db2.gz BOZMQJXVSVIQFO-VIFPVBQESA-N -1 3 238.291 1.839 20 30 BDEDHM C[C@H](NC(=O)[O-])[C@@H]1CCCN(CCCC#N)C1 ZINC000825264382 587311703 /nfs/dbraw/zinc/31/17/03/587311703.db2.gz KDDJGWACGIZNRY-WDEREUQCSA-N -1 3 239.319 1.658 20 30 BDEDHM C#CCN[C@@H](c1ccccc1)[C@H](C)C(=O)[O-] ZINC000825626162 587328140 /nfs/dbraw/zinc/32/81/40/587328140.db2.gz WCNYXQHQEMYKHZ-CMPLNLGQSA-N -1 3 217.268 1.671 20 30 BDEDHM CC(C#N)C(=O)N[C@@H](C(=O)[O-])C1CCCCC1 ZINC000825966572 587347258 /nfs/dbraw/zinc/34/72/58/587347258.db2.gz HKYQVKSKUYFWIV-PSASIEDQSA-N -1 3 238.287 1.296 20 30 BDEDHM Cc1ccnc(NC[C@H](C)C#N)c1-c1nnn[n-]1 ZINC000826312957 587351917 /nfs/dbraw/zinc/35/19/17/587351917.db2.gz SLXJXOFYNDDGBJ-SSDOTTSWSA-N -1 3 243.274 1.142 20 30 BDEDHM Cc1ccnc(NC[C@H](C)C#N)c1-c1nn[n-]n1 ZINC000826312957 587351918 /nfs/dbraw/zinc/35/19/18/587351918.db2.gz SLXJXOFYNDDGBJ-SSDOTTSWSA-N -1 3 243.274 1.142 20 30 BDEDHM CC(C)C[C@H](CNC(=O)C(C)C#N)C(=O)[O-] ZINC000826768743 587361749 /nfs/dbraw/zinc/36/17/49/587361749.db2.gz RCIFTIAVYUUONX-DTWKUNHWSA-N -1 3 226.276 1.009 20 30 BDEDHM CCN(CCNC(=O)[O-])Cc1cccc(C#N)c1 ZINC000827146546 587370969 /nfs/dbraw/zinc/37/09/69/587370969.db2.gz QWUOJEUJVYORNM-UHFFFAOYSA-N -1 3 247.298 1.648 20 30 BDEDHM C#CCCN(CCOC)Cc1nc(C)ccc1[O-] ZINC000827822617 587404211 /nfs/dbraw/zinc/40/42/11/587404211.db2.gz ASNBJECIMMXUIF-UHFFFAOYSA-N -1 3 248.326 1.567 20 30 BDEDHM COC[C@H](C)N[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000831643376 587625718 /nfs/dbraw/zinc/62/57/18/587625718.db2.gz HNKRVUBQVILRFJ-JOYOIKCWSA-N -1 3 248.282 1.308 20 30 BDEDHM C[C@@H](CC#N)C(=O)[N-]OCc1ccc(F)cc1 ZINC000832163974 587647508 /nfs/dbraw/zinc/64/75/08/587647508.db2.gz VPPJZLUJGYZOIX-VIFPVBQESA-N -1 3 236.246 1.923 20 30 BDEDHM C=CC(C)(C)CCCNC(=O)c1cc(=O)[n-]cn1 ZINC000832710314 587678722 /nfs/dbraw/zinc/67/87/22/587678722.db2.gz GCIIINCMUSEQPE-UHFFFAOYSA-N -1 3 249.314 1.904 20 30 BDEDHM C=C(C)CN1CCN(CCC(=O)[O-])C[C@@H]1C ZINC000833369311 587709746 /nfs/dbraw/zinc/70/97/46/587709746.db2.gz QHUNJKZJUMYTNS-NSHDSACASA-N -1 3 226.320 1.043 20 30 BDEDHM C/C(=C/CN1CCC(CC#N)CC1)C(=O)[O-] ZINC000833382393 587711940 /nfs/dbraw/zinc/71/19/40/587711940.db2.gz JFUMTFRKKNMPMQ-KMKOMSMNSA-N -1 3 222.288 1.643 20 30 BDEDHM C/C(=C/CN1CCC(C)(C#N)CC1)C(=O)[O-] ZINC000833383017 587712545 /nfs/dbraw/zinc/71/25/45/587712545.db2.gz MJWHZZLEURUGIQ-KMKOMSMNSA-N -1 3 222.288 1.643 20 30 BDEDHM CC(C)(CNCc1ccc(C#N)o1)C(=O)[O-] ZINC000833458084 587715358 /nfs/dbraw/zinc/71/53/58/587715358.db2.gz AEELDXGZFFYULS-UHFFFAOYSA-N -1 3 222.244 1.352 20 30 BDEDHM CN(Cc1ccc(C#N)s1)C(C)(C)C(=O)[O-] ZINC000833696186 587728776 /nfs/dbraw/zinc/72/87/76/587728776.db2.gz GCLMFGJBPVXZLL-UHFFFAOYSA-N -1 3 238.312 1.915 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2C[C@H](C)O[C@@H]2C)n1 ZINC000834912193 587770279 /nfs/dbraw/zinc/77/02/79/587770279.db2.gz KQBSLNNLEBWKJW-JGVFFNPUSA-N -1 3 236.275 1.456 20 30 BDEDHM COc1cc(C)nc(=NNC=C2CC2(F)F)[n-]1 ZINC000834961592 587772702 /nfs/dbraw/zinc/77/27/02/587772702.db2.gz AHDQSUKFURINFK-SSDOTTSWSA-N -1 3 242.229 1.847 20 30 BDEDHM COc1cc(C)[n-]c(=NNC=C2CC2(F)F)n1 ZINC000834961592 587772703 /nfs/dbraw/zinc/77/27/03/587772703.db2.gz AHDQSUKFURINFK-SSDOTTSWSA-N -1 3 242.229 1.847 20 30 BDEDHM C[C@@H](CO)NN=C1CCc2cccc([O-])c21 ZINC000834964903 587773153 /nfs/dbraw/zinc/77/31/53/587773153.db2.gz RMGGOSUARWWHLR-QMMMGPOBSA-N -1 3 220.272 1.013 20 30 BDEDHM CO[C@H]1CC(=NN=c2cc[n-]n2C)C12CCC2 ZINC000834968705 587774041 /nfs/dbraw/zinc/77/40/41/587774041.db2.gz GXBBXDBFGDWMOG-JTQLQIEISA-N -1 3 234.303 1.199 20 30 BDEDHM C[C@H](O)CNN=C1CCc2cccc([O-])c21 ZINC000834982732 587776040 /nfs/dbraw/zinc/77/60/40/587776040.db2.gz JVMRUMFDQRELJG-QMMMGPOBSA-N -1 3 220.272 1.013 20 30 BDEDHM C#CCSCCOC(=O)c1ccc(C#N)[n-]1 ZINC000835437892 587801316 /nfs/dbraw/zinc/80/13/16/587801316.db2.gz ILUOWQKONIRLNC-UHFFFAOYSA-N -1 3 234.280 1.410 20 30 BDEDHM C=CCC(CC=C)C(=O)[N-]O[C@@H](CO)C(C)C ZINC000836888713 587840967 /nfs/dbraw/zinc/84/09/67/587840967.db2.gz AISRHVHAXJPKJZ-LBPRGKRZSA-N -1 3 241.331 1.820 20 30 BDEDHM C=CCO[N-]C(=O)Cc1cccc(OC)c1 ZINC000837042718 587848972 /nfs/dbraw/zinc/84/89/72/587848972.db2.gz DPJFSITUOCFBBC-UHFFFAOYSA-N -1 3 221.256 1.472 20 30 BDEDHM C=CCO[N-]C(=O)CCc1c(C)noc1Cl ZINC000837044320 587849335 /nfs/dbraw/zinc/84/93/35/587849335.db2.gz LBZBGYARZHNCDS-UHFFFAOYSA-N -1 3 244.678 1.803 20 30 BDEDHM C=CCO[N-]C(=O)Cc1cc(F)ccc1OC ZINC000837047797 587850851 /nfs/dbraw/zinc/85/08/51/587850851.db2.gz FOMDERDRGRBILX-UHFFFAOYSA-N -1 3 239.246 1.611 20 30 BDEDHM C=CCO[N-]C(=O)CC(O)(CCC)CCC ZINC000837048237 587851308 /nfs/dbraw/zinc/85/13/08/587851308.db2.gz OHOGACHICGUKQH-UHFFFAOYSA-N -1 3 229.320 1.942 20 30 BDEDHM C=CCO[N-]C(=O)C[C@H]1COc2ccccc2O1 ZINC000837049729 587852109 /nfs/dbraw/zinc/85/21/09/587852109.db2.gz PBJMNGHVOCSASX-JTQLQIEISA-N -1 3 249.266 1.450 20 30 BDEDHM C=CCO[N-]C(=O)CCCc1nccs1 ZINC000837050153 587852321 /nfs/dbraw/zinc/85/23/21/587852321.db2.gz WHKNQASZKLCZQI-UHFFFAOYSA-N -1 3 226.301 1.700 20 30 BDEDHM Cc1[nH]c(=O)[n-]c(=O)c1NC(=O)C#CC(C)(C)C ZINC000837458118 587874606 /nfs/dbraw/zinc/87/46/06/587874606.db2.gz CLVBXIUOMROIRG-UHFFFAOYSA-N -1 3 249.270 1.184 20 30 BDEDHM C=CCC(F)(F)C(=O)[N-][C@@H]1C(=O)OCC1(C)C ZINC000837634889 587887070 /nfs/dbraw/zinc/88/70/70/587887070.db2.gz CYJZKPBPFMFULE-SSDOTTSWSA-N -1 3 247.241 1.266 20 30 BDEDHM C#CCOC(=O)c1cc(C(=O)OCC)c(C)[n-]1 ZINC000837874743 587901540 /nfs/dbraw/zinc/90/15/40/587901540.db2.gz AOMKLLHZHPTHOC-UHFFFAOYSA-N -1 3 235.239 1.290 20 30 BDEDHM Cc1cc([O-])c(C=NN[C@H](C)CO)c(Cl)c1 ZINC000841629890 587962218 /nfs/dbraw/zinc/96/22/18/587962218.db2.gz YBIWOYBQLWLZBO-MRVPVSSYSA-N -1 3 242.706 1.658 20 30 BDEDHM COc1ncc[n-]c1=NNC(C)=C1CC1(F)F ZINC000841631347 587962599 /nfs/dbraw/zinc/96/25/99/587962599.db2.gz FUUCOEMIHXZDIL-SSDOTTSWSA-N -1 3 242.229 1.928 20 30 BDEDHM 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C#C[C@@](C)(CC)[N-]S(=O)(=O)c1ccc(C)o1 ZINC000867321287 588090876 /nfs/dbraw/zinc/09/08/76/588090876.db2.gz LNRFTWZICWJTCH-NSHDSACASA-N -1 3 241.312 1.668 20 30 BDEDHM CC(C)[C@H](C(=O)N[O-])C(=O)OC(C)(C)C ZINC000844132106 588169406 /nfs/dbraw/zinc/16/94/06/588169406.db2.gz SGWWWARIQDNKSV-SSDOTTSWSA-N -1 3 217.265 1.106 20 30 BDEDHM C#CCO[N-]C(=O)[C@@H]1CCCC[C@@H]1C1CC1 ZINC000844143024 588170287 /nfs/dbraw/zinc/17/02/87/588170287.db2.gz JBJDJBJRGNKUCC-VXGBXAGGSA-N -1 3 221.300 1.884 20 30 BDEDHM COC(=O)[C@H](CCF)/N=C\c1ccccc1[O-] ZINC000844269887 588178419 /nfs/dbraw/zinc/17/84/19/588178419.db2.gz FRDUAYZKFNCFNG-WULZRQGASA-N -1 3 239.246 1.712 20 30 BDEDHM C=C[C@@H](C)ON=C([O-])Nc1cc(C)nn1C ZINC000844279577 588179720 /nfs/dbraw/zinc/17/97/20/588179720.db2.gz CMQLYGRZHKASFC-MRVPVSSYSA-N -1 3 224.264 1.356 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)Nc1cc(C)nn1C ZINC000844279577 588179721 /nfs/dbraw/zinc/17/97/21/588179721.db2.gz CMQLYGRZHKASFC-MRVPVSSYSA-N -1 3 224.264 1.356 20 30 BDEDHM 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/nfs/dbraw/zinc/43/74/83/976437483.db2.gz GUNZGOCSGVJLTK-SSDOTTSWSA-N -1 3 236.300 1.564 20 30 BDEDHM CCCCN([O-])C(=O)c1coc(CC)n1 ZINC001334856920 976749300 /nfs/dbraw/zinc/74/93/00/976749300.db2.gz JNICMPNOCPBLGX-UHFFFAOYSA-N -1 3 212.249 1.869 20 30 BDEDHM C#C[C@H](C)Oc1cccc(-c2nnn[n-]2)c1 ZINC001231116004 977487280 /nfs/dbraw/zinc/48/72/80/977487280.db2.gz LUOCXUNILXQWRU-QMMMGPOBSA-N -1 3 214.228 1.267 20 30 BDEDHM C#C[C@H](C)Oc1cccc(-c2nn[n-]n2)c1 ZINC001231116004 977487294 /nfs/dbraw/zinc/48/72/94/977487294.db2.gz LUOCXUNILXQWRU-QMMMGPOBSA-N -1 3 214.228 1.267 20 30 BDEDHM Cc1ccc([O-])c(CN2CCC(=O)[C@H](C#N)C2)n1 ZINC001231673559 977682561 /nfs/dbraw/zinc/68/25/61/977682561.db2.gz KUJXGQJHHAQPQD-SNVBAGLBSA-N -1 3 245.282 1.010 20 30 BDEDHM N#Cc1ccc([O-])c(CN2CC3(COC3)C2)c1 ZINC001232674396 978240886 /nfs/dbraw/zinc/24/08/86/978240886.db2.gz YTHKKNQLHRSIHU-UHFFFAOYSA-N -1 3 230.267 1.096 20 30 BDEDHM COC[C@H]1CCN1Cc1cc(C#N)ccc1[O-] ZINC001232681611 978249964 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IFYHOKFXQIOINZ-MRVPVSSYSA-N -1 3 209.249 1.706 20 30 BDEDHM CC(=NNC1=NC[C@@H](C)N1)c1ccccc1[O-] ZINC000779791638 585763783 /nfs/dbraw/zinc/76/37/83/585763783.db2.gz DNULYBNUAUSETF-MRVPVSSYSA-N -1 3 232.287 1.054 20 30 BDEDHM CCC[C@H](C#N)NC(=O)c1ccc(C)c(O)c1[O-] ZINC000780916158 585786366 /nfs/dbraw/zinc/78/63/66/585786366.db2.gz DJTMXDDBOHMTHJ-SECBINFHSA-N -1 3 248.282 1.828 20 30 BDEDHM C=CCOCCNC(=O)/C=C\c1cncc([O-])c1 ZINC000781044465 585789063 /nfs/dbraw/zinc/78/90/63/585789063.db2.gz JUYCWIPNJFAEAQ-ARJAWSKDSA-N -1 3 248.282 1.119 20 30 BDEDHM CC[C@@H](C#N)OC(=O)c1ccc([O-])cc1 ZINC000781132002 585791122 /nfs/dbraw/zinc/79/11/22/585791122.db2.gz NDQUVXMEEODMBC-JTQLQIEISA-N -1 3 205.213 1.851 20 30 BDEDHM CC[C@H](C#N)OC(=O)c1cc([O-])cs1 ZINC000781178985 585792326 /nfs/dbraw/zinc/79/23/26/585792326.db2.gz RIZRVHIJMLPJBA-SSDOTTSWSA-N -1 3 211.242 1.913 20 30 BDEDHM CC(C)(C#N)COC(=O)c1ccc(C#N)[n-]1 ZINC000781476733 585796816 /nfs/dbraw/zinc/79/68/16/585796816.db2.gz NSUYMQYUNNLIEI-UHFFFAOYSA-N -1 3 217.228 1.593 20 30 BDEDHM COc1ccccc1C(C)(C)C(=O)N[O-] ZINC000782172074 585809102 /nfs/dbraw/zinc/80/91/02/585809102.db2.gz JPIFDGDYKONYQP-UHFFFAOYSA-N -1 3 209.245 1.478 20 30 BDEDHM COc1cccc(Cl)c1CC(=O)N[O-] ZINC000782171875 585809248 /nfs/dbraw/zinc/80/92/48/585809248.db2.gz PNILDTRFGFIUAQ-UHFFFAOYSA-N -1 3 215.636 1.397 20 30 BDEDHM CC(C)(C)OC(=O)N1CC[C@H](CC(=O)N[O-])C1 ZINC000782173287 585809405 /nfs/dbraw/zinc/80/94/05/585809405.db2.gz MUUSSVYPCNUWFY-MRVPVSSYSA-N -1 3 244.291 1.139 20 30 BDEDHM COc1ccc2cccc(CC(=O)N[O-])c2c1 ZINC000782178231 585809776 /nfs/dbraw/zinc/80/97/76/585809776.db2.gz HJMYLZXXQPXFIC-UHFFFAOYSA-N -1 3 231.251 1.896 20 30 BDEDHM COC[C@H](C#N)OC(=O)c1ccc([O-])cc1 ZINC000785002335 585869584 /nfs/dbraw/zinc/86/95/84/585869584.db2.gz SMHDKGNERFRNBO-JTQLQIEISA-N -1 3 221.212 1.088 20 30 BDEDHM C#CCOC(=O)c1cc([O-])ccc1Cl ZINC000785877321 585882079 /nfs/dbraw/zinc/88/20/79/585882079.db2.gz LHJQMFUKZTXIRC-UHFFFAOYSA-N -1 3 210.616 1.836 20 30 BDEDHM C=CCNC(=O)COC(=O)c1cc2occc2[n-]1 ZINC000786032127 585885941 /nfs/dbraw/zinc/88/59/41/585885941.db2.gz QXAXXPWLCGGTRV-UHFFFAOYSA-N -1 3 248.238 1.220 20 30 BDEDHM CC(C)(C#N)CCOC(=O)c1ccc(C#N)[n-]1 ZINC000786080748 585886842 /nfs/dbraw/zinc/88/68/42/585886842.db2.gz GTAPSNYHCJUKCI-UHFFFAOYSA-N -1 3 231.255 1.983 20 30 BDEDHM Cc1noc(C)c1COC(=O)c1ccc(C#N)[n-]1 ZINC000786082364 585886864 /nfs/dbraw/zinc/88/68/64/585886864.db2.gz URRCZISWJIOOJC-UHFFFAOYSA-N -1 3 245.238 1.848 20 30 BDEDHM N#Cc1ccc(C(=O)OCCCn2ccnc2)[n-]1 ZINC000786080866 585886899 /nfs/dbraw/zinc/88/68/99/585886899.db2.gz IWAIELUKJPOXIV-UHFFFAOYSA-N -1 3 244.254 1.330 20 30 BDEDHM C=C(COC(=O)c1ccc(C#N)[n-]1)C(=O)OCC ZINC000786092985 585887079 /nfs/dbraw/zinc/88/70/79/585887079.db2.gz SXSXTSYWRMLYDN-UHFFFAOYSA-N -1 3 248.238 1.162 20 30 BDEDHM CCC(=O)COC(=O)c1ccc(C#N)[n-]1 ZINC000786092239 585887119 /nfs/dbraw/zinc/88/71/19/585887119.db2.gz IXUMFSBDIKQFBX-UHFFFAOYSA-N -1 3 206.201 1.022 20 30 BDEDHM 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225.244 1.360 20 30 BDEDHM O=C(N[O-])c1cc2c(nc3ccccn32)s1 ZINC000671997776 487959231 /nfs/dbraw/zinc/95/92/31/487959231.db2.gz MPAMHONLCBLPAL-UHFFFAOYSA-N -1 3 233.252 1.668 20 30 BDEDHM C=CCO[N-]C(=O)[C@@H]1C[C@]1(C)Br ZINC000529467854 324307191 /nfs/dbraw/zinc/30/71/91/324307191.db2.gz NDKUKNZBSXXLSO-XPUUQOCRSA-N -1 3 234.093 1.394 20 30 BDEDHM CCC(=O)c1ccc(OCC(=O)N[O-])cc1 ZINC000671997924 487964261 /nfs/dbraw/zinc/96/42/61/487964261.db2.gz SKVCOYFNEDWZTK-UHFFFAOYSA-N -1 3 223.228 1.164 20 30 BDEDHM CCc1cccc(C(=O)N[C@@H](C#N)C2CC2)c1[O-] ZINC000538741828 324752419 /nfs/dbraw/zinc/75/24/19/324752419.db2.gz MDTRGICJZADFGD-LBPRGKRZSA-N -1 3 244.294 1.987 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1cccc(OC)c1[O-] ZINC000130714221 325082347 /nfs/dbraw/zinc/08/23/47/325082347.db2.gz JQTVEVZZTJWSJE-MRVPVSSYSA-N -1 3 221.256 1.705 20 30 BDEDHM C=C(C)CCNC(=O)c1cccc2nn[n-]c21 ZINC000566662551 326071908 /nfs/dbraw/zinc/07/19/08/326071908.db2.gz FSYRCEADAKDEEF-UHFFFAOYSA-N -1 3 230.271 1.654 20 30 BDEDHM 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ZINC000741470457 585114560 /nfs/dbraw/zinc/11/45/60/585114560.db2.gz BVUHCSUPPNROHM-AATRIKPKSA-N -1 3 229.239 1.417 20 30 BDEDHM Cc1ncc(CO)c(/C=N\CCC2CC2)c1[O-] ZINC000743044811 585133576 /nfs/dbraw/zinc/13/35/76/585133576.db2.gz RMWHFKSMBQVYAD-AUWJEWJLSA-N -1 3 234.299 1.807 20 30 BDEDHM C[C@@H](C#N)CNC(=O)c1cc([O-])cs1 ZINC000748371152 585192015 /nfs/dbraw/zinc/19/20/15/585192015.db2.gz JUFZJPZAWDRHGG-LURJTMIESA-N -1 3 210.258 1.343 20 30 BDEDHM COCCON=Cc1ccc(OC)cc1[O-] ZINC000748789868 585195263 /nfs/dbraw/zinc/19/52/63/585195263.db2.gz OXZZOCPXFAVRNJ-UHFFFAOYSA-N -1 3 225.244 1.398 20 30 BDEDHM COc1cccc([O-])c1/C=N\[C@@H]1CCOC1 ZINC000751523921 585231580 /nfs/dbraw/zinc/23/15/80/585231580.db2.gz QKIQKDQPTXFJPY-VAENJDROSA-N -1 3 221.256 1.609 20 30 BDEDHM CCOc1ccc(/C=N/[C@H]2CCOC2)c([O-])c1 ZINC000751524514 585231753 /nfs/dbraw/zinc/23/17/53/585231753.db2.gz VMMIWBXXEVFETA-KYJZABPNSA-N -1 3 235.283 1.999 20 30 BDEDHM COC[C@@H](C#N)OC(=O)c1ccc([O-])c(C)c1 ZINC000751601461 585234525 /nfs/dbraw/zinc/23/45/25/585234525.db2.gz CFEACSSIRFWAKY-SNVBAGLBSA-N -1 3 235.239 1.396 20 30 BDEDHM N#Cc1ccc(C(=O)OCC2CCC2)[n-]1 ZINC000752502470 585247036 /nfs/dbraw/zinc/24/70/36/585247036.db2.gz CEKUBUPOWKXJIW-UHFFFAOYSA-N -1 3 204.229 1.843 20 30 BDEDHM N#Cc1ccc(C(=O)OC[C@H]2CCCS2)[n-]1 ZINC000752514954 585247415 /nfs/dbraw/zinc/24/74/15/585247415.db2.gz VPMHIRXHJVOUEN-SECBINFHSA-N -1 3 236.296 1.939 20 30 BDEDHM C[C@@H](CC#N)NC(=O)c1cc2n[n-]nc2cc1F ZINC000753820448 585270229 /nfs/dbraw/zinc/27/02/29/585270229.db2.gz SXDPLUVUKUBNGB-LURJTMIESA-N -1 3 247.233 1.129 20 30 BDEDHM [O-]c1ccc(C=NNCCN2CCCCC2)nc1 ZINC000755657713 585303613 /nfs/dbraw/zinc/30/36/13/585303613.db2.gz QNAIHIRVJKMOPI-UHFFFAOYSA-N -1 3 248.330 1.197 20 30 BDEDHM Cc1nc(C#N)c(N=NCc2ccc([O-])cn2)o1 ZINC000755662168 585303709 /nfs/dbraw/zinc/30/37/09/585303709.db2.gz YHIRAXUJYORAED-UHFFFAOYSA-N -1 3 243.226 1.401 20 30 BDEDHM [O-]c1ccc(CN=Nc2cccnn2)nc1 ZINC000755732307 585304847 /nfs/dbraw/zinc/30/48/47/585304847.db2.gz DYLQDYOZVQDJLC-UHFFFAOYSA-N -1 3 215.216 1.023 20 30 BDEDHM N#Cc1cnc(C(=O)[N-]c2ccon2)c(Cl)c1 ZINC000755757635 585305913 /nfs/dbraw/zinc/30/59/13/585305913.db2.gz UFAJFAREMCJRTL-UHFFFAOYSA-N -1 3 248.629 1.847 20 30 BDEDHM C[C@H](CC#N)NN=Cc1ccc([O-])c(F)c1 ZINC000755803102 585307690 /nfs/dbraw/zinc/30/76/90/585307690.db2.gz FBOCRDMPHSSAIA-MRVPVSSYSA-N -1 3 221.235 1.757 20 30 BDEDHM C#CCCCCCC(=O)[N-]OCC(C)(C)O ZINC000839746229 585340083 /nfs/dbraw/zinc/34/00/83/585340083.db2.gz YIZAQDCGZCEBIJ-UHFFFAOYSA-N -1 3 227.304 1.389 20 30 BDEDHM [O-]c1cc(O)ccc1C=NNC1CCOCC1 ZINC000757600198 585343109 /nfs/dbraw/zinc/34/31/09/585343109.db2.gz ZACRFOZJDRRUBR-UHFFFAOYSA-N -1 3 236.271 1.200 20 30 BDEDHM Cn1ccnc1NN=Cc1cc(F)ccc1[O-] ZINC000790299503 585383099 /nfs/dbraw/zinc/38/30/99/585383099.db2.gz CTSOIELDKIBPLP-UHFFFAOYSA-N -1 3 234.234 1.711 20 30 BDEDHM Cc1ccc([O-])c(C=NNc2cnn(C)c2)n1 ZINC000761867997 585421377 /nfs/dbraw/zinc/42/13/77/585421377.db2.gz UEPFZBFTBUCSHF-UHFFFAOYSA-N -1 3 231.259 1.275 20 30 BDEDHM CO[C@@]1(C/N=C/c2ccccc2[O-])CCOC1 ZINC000763364396 585447137 /nfs/dbraw/zinc/44/71/37/585447137.db2.gz XXRLGIJDGMDTAZ-SJWLEHQBSA-N -1 3 235.283 1.617 20 30 BDEDHM NC(=O)[C@@H]1CCC[C@H](/N=C\c2ccccc2[O-])C1 ZINC000764412335 585465201 /nfs/dbraw/zinc/46/52/01/585465201.db2.gz BBOYZWPFJNATLL-GALQHCSPSA-N -1 3 246.310 1.855 20 30 BDEDHM COc1cccc([O-])c1/C=N/Cc1ccn(C)n1 ZINC000765500268 585488556 /nfs/dbraw/zinc/48/85/56/585488556.db2.gz QCEDGTQBSNREHQ-NTEUORMPSA-N -1 3 245.282 1.753 20 30 BDEDHM C#CCOC(=O)c1ccc2c(C=O)n[n-]c2c1 ZINC000766171963 585498741 /nfs/dbraw/zinc/49/87/41/585498741.db2.gz AOHYNHVLAGSUMS-UHFFFAOYSA-N -1 3 228.207 1.165 20 30 BDEDHM C#CCOC(=O)c1ccc2c(C=O)[n-]nc2c1 ZINC000766171963 585498742 /nfs/dbraw/zinc/49/87/42/585498742.db2.gz AOHYNHVLAGSUMS-UHFFFAOYSA-N -1 3 228.207 1.165 20 30 BDEDHM C[C@H]1CC(=NC(=O)c2ccc([O-])c(F)c2)NO1 ZINC000768359636 585536962 /nfs/dbraw/zinc/53/69/62/585536962.db2.gz 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HGIHZYAAPVGXER-HFSLJOEWSA-N -1 3 249.295 1.188 20 30 BDEDHM C[C@@H](CC#N)NN=Cc1ccc(O)c([O-])c1O ZINC000771888256 585603740 /nfs/dbraw/zinc/60/37/40/585603740.db2.gz ZWJUPMAJCXAYJR-ZETCQYMHSA-N -1 3 235.243 1.029 20 30 BDEDHM CC[C@H]1CC(=NN=c2cc[n-]n2C)CCO1 ZINC000774412431 585657794 /nfs/dbraw/zinc/65/77/94/585657794.db2.gz URXGLXPXWZCGRX-JTQLQIEISA-N -1 3 222.292 1.199 20 30 BDEDHM COc1cc(C)nc(C=NN=c2cc[n-]n2C)c1 ZINC000774413654 585657986 /nfs/dbraw/zinc/65/79/86/585657986.db2.gz WDXDSWGCLVBFDK-UHFFFAOYSA-N -1 3 245.286 1.000 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CCCCCC1 ZINC000774414835 585658245 /nfs/dbraw/zinc/65/82/45/585658245.db2.gz LNUKETDNYGUWTH-UHFFFAOYSA-N -1 3 206.293 1.964 20 30 BDEDHM CCOc1ccc(/C=N\[C@H](CC)CO)c([O-])c1 ZINC000775630595 585681950 /nfs/dbraw/zinc/68/19/50/585681950.db2.gz MRDCCZSLGMFLFK-ZEVOCZHWSA-N -1 3 237.299 1.981 20 30 BDEDHM CC(=N[N-]S(C)(=O)=O)c1cccc(F)c1F ZINC000776259663 585694302 /nfs/dbraw/zinc/69/43/02/585694302.db2.gz ODRWHCXXCGZHBL-UHFFFAOYSA-N -1 3 248.254 1.238 20 30 BDEDHM [O-]c1c(O)ccc(C=NNc2ccncc2)c1O ZINC000779808298 585765344 /nfs/dbraw/zinc/76/53/44/585765344.db2.gz GYCBCOCVUDQFHU-UHFFFAOYSA-N -1 3 245.238 1.066 20 30 BDEDHM CC(=NNc1ccncc1)c1ccc(O)cc1[O-] ZINC000779809654 585765709 /nfs/dbraw/zinc/76/57/09/585765709.db2.gz MGRWQZBZRIRGTP-UHFFFAOYSA-N -1 3 243.266 1.751 20 30 BDEDHM COc1cccc(N=NCc2ccc([O-])cn2)n1 ZINC000779818500 585767234 /nfs/dbraw/zinc/76/72/34/585767234.db2.gz ZYTCLWFZAGYETG-UHFFFAOYSA-N -1 3 244.254 1.637 20 30 BDEDHM COc1cccc(NN=Cc2ccc([O-])cn2)n1 ZINC000779818500 585767235 /nfs/dbraw/zinc/76/72/35/585767235.db2.gz ZYTCLWFZAGYETG-UHFFFAOYSA-N -1 3 244.254 1.637 20 30 BDEDHM C=C(Cl)CNC(=O)c1ccc([O-])c(OC)c1 ZINC000781090927 585790105 /nfs/dbraw/zinc/79/01/05/585790105.db2.gz PJPGBYHDPKGMNC-UHFFFAOYSA-N -1 3 241.674 1.883 20 30 BDEDHM CC[C@H](C#N)OC(=O)c1ccc([O-])cc1O ZINC000781128553 585791011 /nfs/dbraw/zinc/79/10/11/585791011.db2.gz JFIYCNKIDHYRCC-MRVPVSSYSA-N -1 3 221.212 1.557 20 30 BDEDHM C=CC[C@H](C)NC(=O)c1cc2n[n-]nc2cc1F ZINC000781933479 585805288 /nfs/dbraw/zinc/80/52/88/585805288.db2.gz KAQLAGXHPKSSJI-ZETCQYMHSA-N -1 3 248.261 1.791 20 30 BDEDHM O=C(CCCOCc1ccccc1)N[O-] ZINC000782170075 585808792 /nfs/dbraw/zinc/80/87/92/585808792.db2.gz VAWDBMYCUHJWFZ-UHFFFAOYSA-N -1 3 209.245 1.489 20 30 BDEDHM Cc1cccc2c(CCC(=O)N[O-])c[nH]c21 ZINC000782169287 585808926 /nfs/dbraw/zinc/80/89/26/585808926.db2.gz JIHJSUYFHOIHCS-UHFFFAOYSA-N -1 3 218.256 1.914 20 30 BDEDHM Cc1cc(C(=O)N[O-])nn1-c1ccc(C)cc1 ZINC000782171359 585809037 /nfs/dbraw/zinc/80/90/37/585809037.db2.gz DERZRSXKFUVJMC-UHFFFAOYSA-N -1 3 231.255 1.608 20 30 BDEDHM COc1ccc(C[C@H](C)C(=O)N[O-])cc1OC ZINC000782172196 585809104 /nfs/dbraw/zinc/80/91/04/585809104.db2.gz VTXZBWDOXZCSPM-QMMMGPOBSA-N -1 3 239.271 1.388 20 30 BDEDHM CC(C)(C)OC(=O)NCC(C)(C)C(=O)N[O-] ZINC000782171057 585809200 /nfs/dbraw/zinc/80/92/00/585809200.db2.gz WNVONLBZAUWMRG-UHFFFAOYSA-N -1 3 232.280 1.043 20 30 BDEDHM CN(CCCC(=O)N[O-])C(=O)OC(C)(C)C ZINC000782172577 585809364 /nfs/dbraw/zinc/80/93/64/585809364.db2.gz ZLRFSUSCYUKLQS-UHFFFAOYSA-N -1 3 232.280 1.139 20 30 BDEDHM CCOc1cccc2[nH]cc(CC(=O)N[O-])c21 ZINC000783879681 585845444 /nfs/dbraw/zinc/84/54/44/585845444.db2.gz GQCNMZPAHRRPIH-UHFFFAOYSA-N -1 3 234.255 1.615 20 30 BDEDHM COC[C@@H](C#N)OC(=O)c1cc([O-])cs1 ZINC000785318532 585872493 /nfs/dbraw/zinc/87/24/93/585872493.db2.gz XFWOLZVBCYVYEQ-SSDOTTSWSA-N -1 3 227.241 1.149 20 30 BDEDHM COC[C@@H](C#N)OC(=O)c1cc2occc2[n-]1 ZINC000786033352 585885876 /nfs/dbraw/zinc/88/58/76/585885876.db2.gz IMPGWPMQPLZDJC-SSDOTTSWSA-N -1 3 234.211 1.456 20 30 BDEDHM N#Cc1ccc(C(=O)OCC(=O)C2CCCC2)[n-]1 ZINC000786093062 585886937 /nfs/dbraw/zinc/88/69/37/585886937.db2.gz UNYUBVQEYNAOPV-UHFFFAOYSA-N -1 3 246.266 1.802 20 30 BDEDHM C[C@@H](OC(=O)c1ccc(C#N)[n-]1)C(F)F ZINC000786508617 585893012 /nfs/dbraw/zinc/89/30/12/585893012.db2.gz FAVYSQHALBLTNL-RXMQYKEDSA-N -1 3 214.171 1.697 20 30 BDEDHM CC(=NN[C@H]1CCOC1)c1ccc(C)cc1[O-] ZINC000788446623 585924162 /nfs/dbraw/zinc/92/41/62/585924162.db2.gz JJQOUNRKTBWWAD-NSHDSACASA-N -1 3 234.299 1.803 20 30 BDEDHM CC[C@H](C#N)NC(=O)c1cc2n[n-]nc2cc1F ZINC000789750608 585949200 /nfs/dbraw/zinc/94/92/00/585949200.db2.gz BHZDIDKNJWKGBO-ZCFIWIBFSA-N -1 3 247.233 1.129 20 30 BDEDHM C=CCOC(=O)c1cccc2nn[n-]c21 ZINC000790073234 585957688 /nfs/dbraw/zinc/95/76/88/585957688.db2.gz GXMXBYNAZIVSQZ-UHFFFAOYSA-N -1 3 203.201 1.301 20 30 BDEDHM C=CCOC(=O)c1cccc2[n-]nnc21 ZINC000790073234 585957689 /nfs/dbraw/zinc/95/76/89/585957689.db2.gz GXMXBYNAZIVSQZ-UHFFFAOYSA-N -1 3 203.201 1.301 20 30 BDEDHM C=CCOC(=O)c1cccc2n[n-]nc21 ZINC000790073234 585957690 /nfs/dbraw/zinc/95/76/90/585957690.db2.gz GXMXBYNAZIVSQZ-UHFFFAOYSA-N -1 3 203.201 1.301 20 30 BDEDHM CC[C@@H](C)NN=Cc1c([O-])c(C)ncc1CO ZINC000790189943 585960671 /nfs/dbraw/zinc/96/06/71/585960671.db2.gz STDHBIOLHVPWIG-MRVPVSSYSA-N -1 3 237.303 1.310 20 30 BDEDHM CC1(COC(=O)c2ccc(C#N)[n-]2)CC1 ZINC000790803763 585968000 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/nfs/dbraw/zinc/77/32/49/986773249.db2.gz SBJHQUGNRUMTCX-UHFFFAOYSA-N -1 3 242.238 1.047 20 30 BDEDHM C#Cc1ccc(C(=O)Nc2n[n-]c(OC)n2)cc1 ZINC001466101827 986773259 /nfs/dbraw/zinc/77/32/59/986773259.db2.gz SBJHQUGNRUMTCX-UHFFFAOYSA-N -1 3 242.238 1.047 20 30 BDEDHM C#Cc1ccc(C(=O)Nc2nc(OC)n[n-]2)cc1 ZINC001466101827 986773265 /nfs/dbraw/zinc/77/32/65/986773265.db2.gz SBJHQUGNRUMTCX-UHFFFAOYSA-N -1 3 242.238 1.047 20 30 BDEDHM C=C(C)CO[N-]C(=O)Cc1ccc(O)c(O)c1 ZINC001469742369 986997793 /nfs/dbraw/zinc/99/77/93/986997793.db2.gz WKYPNNJVWDGOLP-UHFFFAOYSA-N -1 3 237.255 1.264 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1CCC[C@H]1OC ZINC001472620816 987257140 /nfs/dbraw/zinc/25/71/40/987257140.db2.gz UJVPSMMKKROYAH-NXEZZACHSA-N -1 3 215.293 1.819 20 30 BDEDHM C#C[C@H](CC)Nc1cc[n-]c(=O)c1[N+](=O)[O-] ZINC000695503599 987332256 /nfs/dbraw/zinc/33/22/56/987332256.db2.gz DKZBBIUHTOZBHA-SSDOTTSWSA-N -1 3 221.216 1.519 20 30 BDEDHM O=C1CN(N=CCCc2ccc(F)cc2)C(=O)[N-]1 ZINC001321471593 987915998 /nfs/dbraw/zinc/91/59/98/987915998.db2.gz BWTICLUFILYKKQ-UHFFFAOYSA-N -1 3 249.245 1.296 20 30 BDEDHM N#CC1(CN[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC001601055766 988878567 /nfs/dbraw/zinc/87/85/67/988878567.db2.gz AERVTOKASUXLDS-LBPRGKRZSA-N -1 3 244.294 1.576 20 30 BDEDHM C=CCCCNC(=S)Nc1cnc[n-]c1=O ZINC001247709460 988997774 /nfs/dbraw/zinc/99/77/74/988997774.db2.gz PVHOIYMQNGNXES-UHFFFAOYSA-N -1 3 238.316 1.435 20 30 BDEDHM Cc1conc1C(=O)[N-]c1ccncc1C#N ZINC001528615751 990301370 /nfs/dbraw/zinc/30/13/70/990301370.db2.gz ZZGZPWCBSPTOGH-UHFFFAOYSA-N -1 3 228.211 1.502 20 30 BDEDHM Cc1nnc([N-]C(=O)c2coc(C#N)c2)s1 ZINC001124402046 990783379 /nfs/dbraw/zinc/78/33/79/990783379.db2.gz YOMBWOOOWVJOSI-UHFFFAOYSA-N -1 3 234.240 1.564 20 30 BDEDHM C=CCC[C@H](C)[NH2+]CCCCP(=O)([O-])[O-] ZINC001258720284 991651857 /nfs/dbraw/zinc/65/18/57/991651857.db2.gz XGHJJEONMUACRB-JTQLQIEISA-N -1 3 235.264 1.889 20 30 BDEDHM CN(CC1(CC(=O)[O-])CC1)[C@H]1CCC[C@@H]1C#N ZINC001598441727 991856150 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/nfs/dbraw/zinc/70/64/46/993706446.db2.gz ODNUWLYSLWMUOS-UHFFFAOYSA-N -1 3 216.240 1.335 20 30 BDEDHM O=C(c1ccnnc1)N([O-])Cc1ccc(F)cc1 ZINC001306899974 995272521 /nfs/dbraw/zinc/27/25/21/995272521.db2.gz IJYURQSQSVIPCD-UHFFFAOYSA-N -1 3 247.229 1.647 20 30 BDEDHM C[C@H]1[C@@H](C(=O)[O-])CCN1Cc1cccc(C#N)n1 ZINC001594166975 998639449 /nfs/dbraw/zinc/63/94/49/998639449.db2.gz HNNKZLSILRRCNP-CABZTGNLSA-N -1 3 245.282 1.248 20 30 BDEDHM CC#CCN(C)C(=O)c1ccc(C)c(O)c1[O-] ZINC000294587547 398263434 /nfs/dbraw/zinc/26/34/34/398263434.db2.gz OZXXAKXJZOQTDG-UHFFFAOYSA-N -1 3 233.267 1.502 20 30 BDEDHM CCCN(CC#N)C(=O)c1cccc([O-])c1 ZINC000045092335 259324275 /nfs/dbraw/zinc/32/42/75/259324275.db2.gz SFYFUXVPHBQLLO-UHFFFAOYSA-N -1 3 218.256 1.768 20 30 BDEDHM COc1ccc([O-])c(C(=O)NC2(C#N)CCC2)c1 ZINC000128218968 398339699 /nfs/dbraw/zinc/33/96/99/398339699.db2.gz WNMNYMCWLZVPCN-UHFFFAOYSA-N -1 3 246.266 1.577 20 30 BDEDHM CCc1cc(=O)[n-]c(CN[C@H](C)CC#N)n1 ZINC000602871134 349802758 /nfs/dbraw/zinc/80/27/58/349802758.db2.gz YMEGGGLRYRMGKJ-MRVPVSSYSA-N -1 3 220.276 1.136 20 30 BDEDHM CC(=C([O-])Nc1ccncc1C#N)C(F)(F)F ZINC000335676894 136318923 /nfs/dbraw/zinc/31/89/23/136318923.db2.gz SMCMTOLTMGHWNM-LURJTMIESA-N -1 3 243.188 1.512 20 30 BDEDHM Cc1ccc([O-])c(C(=O)NCC(C)(C)C#N)c1 ZINC000167182155 136368298 /nfs/dbraw/zinc/36/82/98/136368298.db2.gz RCWWTIVETMQAOY-UHFFFAOYSA-N -1 3 232.283 1.980 20 30 BDEDHM N#CCCCCN1CCC[C@H](c2n[n-]c(=N)o2)C1 ZINC000602895071 349812488 /nfs/dbraw/zinc/81/24/88/349812488.db2.gz KZKXUTFSLGKRSY-JTQLQIEISA-N -1 3 249.318 1.355 20 30 BDEDHM CC[C@H](CC#N)NCc1ncccc1[O-] ZINC000379953159 365761050 /nfs/dbraw/zinc/76/10/50/365761050.db2.gz UMTMQDCHTBZEIT-SECBINFHSA-N -1 3 205.261 1.569 20 30 BDEDHM N#Cc1cccc(S(=O)(=O)[N-]CC(F)F)c1 ZINC000098000503 344101219 /nfs/dbraw/zinc/10/12/19/344101219.db2.gz NJLMJANBQOAHEL-UHFFFAOYSA-N -1 3 246.238 1.102 20 30 BDEDHM C[C@H](CCC#N)SCCc1nnn[n-]1 ZINC000603339877 349916718 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/nfs/dbraw/zinc/25/97/42/166259742.db2.gz OCGBOIMNBMGQAU-UHFFFAOYSA-N -1 3 221.304 1.753 20 30 BDEDHM C[C@@H]1CC[C@H](C(=O)[O-])N1Cc1ccncc1C#N ZINC000593291097 347879161 /nfs/dbraw/zinc/87/91/61/347879161.db2.gz YJDLKCDPKJGAHG-BXKDBHETSA-N -1 3 245.282 1.391 20 30 BDEDHM CC[C@@H](C(=O)[O-])N(C)Cc1ccc(C#N)s1 ZINC000593333609 347880196 /nfs/dbraw/zinc/88/01/96/347880196.db2.gz WNGMRZYJUQCKCG-JTQLQIEISA-N -1 3 238.312 1.915 20 30 BDEDHM CC[C@@H](C#N)C(=O)Nc1nnc(SC)[n-]1 ZINC000593440674 347891449 /nfs/dbraw/zinc/89/14/49/347891449.db2.gz LFHLCJGVNVSDQN-YFKPBYRVSA-N -1 3 225.277 1.015 20 30 BDEDHM CC[C@@H](C#N)C(=O)Nc1nc(SC)n[n-]1 ZINC000593440674 347891451 /nfs/dbraw/zinc/89/14/51/347891451.db2.gz LFHLCJGVNVSDQN-YFKPBYRVSA-N -1 3 225.277 1.015 20 30 BDEDHM CC[C@@H](C#N)C(=O)Nc1n[n-]c(SC)n1 ZINC000593440674 347891454 /nfs/dbraw/zinc/89/14/54/347891454.db2.gz LFHLCJGVNVSDQN-YFKPBYRVSA-N -1 3 225.277 1.015 20 30 BDEDHM CC[C@@H](C)[N-]S(=O)(=O)c1ccsc1C#N ZINC000593523100 347904754 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348936496 /nfs/dbraw/zinc/93/64/96/348936496.db2.gz LAXCDZWMBZVKKB-VIFPVBQESA-N -1 3 248.282 1.775 20 30 BDEDHM CCN(C(=O)c1cccc2[n-]nnc21)[C@@H](C)C#N ZINC000598357038 348941143 /nfs/dbraw/zinc/94/11/43/348941143.db2.gz CZAALRBHLOIAPB-QMMMGPOBSA-N -1 3 243.270 1.332 20 30 BDEDHM CCN(C(=O)c1cccc2nn[n-]c21)[C@@H](C)C#N ZINC000598357038 348941146 /nfs/dbraw/zinc/94/11/46/348941146.db2.gz CZAALRBHLOIAPB-QMMMGPOBSA-N -1 3 243.270 1.332 20 30 BDEDHM CCN(C(=O)c1cccc2n[n-]nc21)[C@@H](C)C#N ZINC000598357038 348941148 /nfs/dbraw/zinc/94/11/48/348941148.db2.gz CZAALRBHLOIAPB-QMMMGPOBSA-N -1 3 243.270 1.332 20 30 BDEDHM C[C@@]1(C#N)CCN(C(=O)Cc2cncc([O-])c2)C1 ZINC000598419196 348973247 /nfs/dbraw/zinc/97/32/47/348973247.db2.gz AOLAMRDHVFYUFM-ZDUSSCGKSA-N -1 3 245.282 1.092 20 30 BDEDHM Cc1cccc([O-])c1C(=O)N[C@H](C#N)C(C)C ZINC000599413010 349166461 /nfs/dbraw/zinc/16/64/61/349166461.db2.gz VJJKOBUOVYASEC-SNVBAGLBSA-N -1 3 232.283 1.979 20 30 BDEDHM Cc1[n-]n([C@H](C)CC#N)c(=O)c1C1CC1 ZINC000601937210 349391038 /nfs/dbraw/zinc/39/10/38/349391038.db2.gz ZWYBJBOTYRSGLQ-GMSGAONNSA-N -1 3 205.261 1.533 20 30 BDEDHM CCc1[n-]n(CCC#N)c(=O)c1C(C)C ZINC000601932210 349385119 /nfs/dbraw/zinc/38/51/19/349385119.db2.gz SCDFMHZYRKKTRR-JTQLQIEISA-N -1 3 207.277 1.780 20 30 BDEDHM C[C@H](C#N)Cn1[n-]c2c(c1=O)[C@@H](C)CC2 ZINC000601934039 349387543 /nfs/dbraw/zinc/38/75/43/349387543.db2.gz XAJOZZHBANBNHA-WEDXCCLWSA-N -1 3 205.261 1.390 20 30 BDEDHM CCN(CC#N)C(=O)c1ccc([O-])c(C)c1 ZINC000227022132 350473221 /nfs/dbraw/zinc/47/32/21/350473221.db2.gz XWYCRZMTNMEEGA-UHFFFAOYSA-N -1 3 218.256 1.686 20 30 BDEDHM Cc1ccc(C(=O)N(C)CCC#N)c([O-])c1O ZINC000271301225 351411596 /nfs/dbraw/zinc/41/15/96/351411596.db2.gz SLAOREAPWWJWQN-UHFFFAOYSA-N -1 3 234.255 1.392 20 30 BDEDHM Cc1cc(=O)[n-]c([C@@H](C)N(C)C[C@@H](C)C#N)n1 ZINC000279381089 351811114 /nfs/dbraw/zinc/81/11/14/351811114.db2.gz HJLBOVLZKFZGQN-WCBMZHEXSA-N -1 3 234.303 1.643 20 30 BDEDHM C=CCCC/N=C/c1c([O-])c(C)ncc1CO ZINC000280744513 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PTRWXQDHIDRDEY-UHFFFAOYSA-N -1 3 228.255 1.053 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1ccccc1[O-] ZINC000491658701 388308970 /nfs/dbraw/zinc/30/89/70/388308970.db2.gz HOVJIWHRNWNSIA-VIFPVBQESA-N -1 3 203.241 1.486 20 30 BDEDHM C#CCN(C)C(=O)c1cc(CC)ccc1[O-] ZINC000491665153 388309416 /nfs/dbraw/zinc/30/94/16/388309416.db2.gz GFMNMPVMNWBVJM-UHFFFAOYSA-N -1 3 217.268 1.660 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1ccc(C(C)=O)c([O-])c1 ZINC000491747034 388317285 /nfs/dbraw/zinc/31/72/85/388317285.db2.gz CAUQALSUQUACSH-VIFPVBQESA-N -1 3 245.278 1.689 20 30 BDEDHM N#C[C@H](NC(=O)/C=C\c1cncc([O-])c1)C1CC1 ZINC000492403372 388343525 /nfs/dbraw/zinc/34/35/25/388343525.db2.gz YTMVXWUSBJSLFU-GEIFVHNQSA-N -1 3 243.266 1.219 20 30 BDEDHM C=C(C)C[N-]S(=O)(=O)c1cnc(CC)s1 ZINC000492088136 388334360 /nfs/dbraw/zinc/33/43/60/388334360.db2.gz VEWIQORCORQCNE-UHFFFAOYSA-N -1 3 246.357 1.560 20 30 BDEDHM Cc1n[n-]c(=NOC[C@@H]2CCOC2)c(C#N)c1C ZINC000276188266 388738592 /nfs/dbraw/zinc/73/85/92/388738592.db2.gz GOEXIVQVWMEPAY-SNVBAGLBSA-N -1 3 248.286 1.345 20 30 BDEDHM COc1ccc(C(=O)N[C@H](C#N)C2CC2)c([O-])c1 ZINC000079843938 388699393 /nfs/dbraw/zinc/69/93/93/388699393.db2.gz PTCINNKETRJWKW-LLVKDONJSA-N -1 3 246.266 1.433 20 30 BDEDHM CC[C@@](C)(C#N)NC(=O)c1ccc2n[n-]nc2c1 ZINC000523355170 388834995 /nfs/dbraw/zinc/83/49/95/388834995.db2.gz KVBAJXKNLIPRTM-LBPRGKRZSA-N -1 3 243.270 1.380 20 30 BDEDHM C[C@H]1C[C@@]1(C#N)C(=O)Nc1ccccc1[O-] ZINC000336238106 134140202 /nfs/dbraw/zinc/14/02/02/134140202.db2.gz SYRGNYTYBFOHKF-UFBFGSQYSA-N -1 3 216.240 1.880 20 30 BDEDHM Cc1csc(S(=O)(=O)[N-]C[C@H](C)C#N)c1 ZINC000336263245 134141569 /nfs/dbraw/zinc/14/15/69/134141569.db2.gz ZPTSRUXGHPXQAT-MRVPVSSYSA-N -1 3 244.341 1.495 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1c[n-]nc1-c1ccccn1 ZINC000355035764 134171564 /nfs/dbraw/zinc/17/15/64/134171564.db2.gz IFPLNUPAQJQCQC-SECBINFHSA-N -1 3 242.282 1.776 20 30 BDEDHM C[C@@H](CC#N)N(C)C(=O)c1ccc(O)cc1[O-] ZINC000220464831 134305486 /nfs/dbraw/zinc/30/54/86/134305486.db2.gz XCFJCALWUWWXQZ-QMMMGPOBSA-N -1 3 234.255 1.472 20 30 BDEDHM [O-]c1ccccc1/C=N/C[C@@H](O)C1CCOCC1 ZINC000265505859 135145250 /nfs/dbraw/zinc/14/52/50/135145250.db2.gz LOYFGZPCPJEGRY-UWZYDCLUSA-N -1 3 249.310 1.599 20 30 BDEDHM CCc1cc(=O)[n-]c(CN(CC#N)C2CC2)n1 ZINC000268270064 135158428 /nfs/dbraw/zinc/15/84/28/135158428.db2.gz ZWBPOGUVIBMBFF-UHFFFAOYSA-N -1 3 232.287 1.233 20 30 BDEDHM [O-]c1c(O)ccc(/C=N/C[C@@H]2CCOC2)c1O ZINC000298447651 135199110 /nfs/dbraw/zinc/19/91/10/135199110.db2.gz XDJWNLMWSRXWGM-UVDXRHSJSA-N -1 3 237.255 1.259 20 30 BDEDHM Cc1ccc([O-])c(C(=O)N[C@@H](C#N)C2CC2)c1 ZINC000079843855 135397179 /nfs/dbraw/zinc/39/71/79/135397179.db2.gz MWHVAQBDCLFLGO-NSHDSACASA-N -1 3 230.267 1.733 20 30 BDEDHM C=C[C@@H]1OCCC[C@H]1NCc1ncccc1[O-] ZINC000648763432 398114283 /nfs/dbraw/zinc/11/42/83/398114283.db2.gz PFZAKIMNPDTVTO-MFKMUULPSA-N -1 3 234.299 1.610 20 30 BDEDHM C#CCCCCNC(=O)c1ccc2n[n-]nc2c1 ZINC000156225094 166125360 /nfs/dbraw/zinc/12/53/60/166125360.db2.gz NHSDRDSFELETKP-UHFFFAOYSA-N -1 3 242.282 1.491 20 30 BDEDHM C=CCN(CCC(=O)[O-])C[C@@H]1CCCO1 ZINC000071737016 166340253 /nfs/dbraw/zinc/34/02/53/166340253.db2.gz VUOQDDZQDPVICD-JTQLQIEISA-N -1 3 213.277 1.128 20 30 BDEDHM C=C[C@H](C(=O)[O-])N1Cc2ccccc2C1 ZINC000301046722 487617370 /nfs/dbraw/zinc/61/73/70/487617370.db2.gz OYMPTQLLMUNPLM-LLVKDONJSA-N -1 3 203.241 1.641 20 30 BDEDHM CC(C)O[N-]C(=O)Cc1cccc(OCC#N)c1 ZINC000295516956 167277193 /nfs/dbraw/zinc/27/71/93/167277193.db2.gz IECOWBADDCJGFQ-UHFFFAOYSA-N -1 3 248.282 1.588 20 30 BDEDHM C=CCC[N-]S(=O)(=O)c1cnc(CC)s1 ZINC000657077262 411403280 /nfs/dbraw/zinc/40/32/80/411403280.db2.gz NHVNLLWQWHQVQS-UHFFFAOYSA-N -1 3 246.357 1.560 20 30 BDEDHM C=CCC1(NCc2nc(=O)n(C)[n-]2)CCCC1 ZINC000661851781 411902428 /nfs/dbraw/zinc/90/24/28/411902428.db2.gz DYOZLXLVGOFPIY-UHFFFAOYSA-N -1 3 236.319 1.087 20 30 BDEDHM COc1ccc([O-])c(C(=O)NC[C@H](C)C#N)c1 ZINC000054157500 175157535 /nfs/dbraw/zinc/15/75/35/175157535.db2.gz LLCICUDVJYCOEJ-MRVPVSSYSA-N -1 3 234.255 1.290 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1ccc(C)cc1[O-] ZINC000233899657 487632542 /nfs/dbraw/zinc/63/25/42/487632542.db2.gz XHSKIMFQOFUWAY-JTQLQIEISA-N -1 3 217.268 1.842 20 30 BDEDHM CCCCN([O-])C(=O)C1(CC)COC1 ZINC000904212679 584854957 /nfs/dbraw/zinc/85/49/57/584854957.db2.gz RJRFCUXOCMKEGG-UHFFFAOYSA-N -1 3 201.266 1.431 20 30 BDEDHM C#C[C@H](CCCCC)Oc1[n-]c(=O)nnc1C ZINC001226461845 974915441 /nfs/dbraw/zinc/91/54/41/974915441.db2.gz WYTCABGDQOIVJK-SNVBAGLBSA-N -1 3 235.287 1.847 20 30 BDEDHM CC#C[C@@H](CC)Oc1[n-]c(=O)nnc1C ZINC001226464038 974915479 /nfs/dbraw/zinc/91/54/79/974915479.db2.gz LSDVDKZZPVQTOK-MRVPVSSYSA-N -1 3 207.233 1.066 20 30 BDEDHM Cc1nc(CC(C)C)sc1C(=O)N[O-] ZINC000671994989 487917633 /nfs/dbraw/zinc/91/76/33/487917633.db2.gz BYSQSIWRFQWKJI-UHFFFAOYSA-N -1 3 214.290 1.769 20 30 BDEDHM O=C(N[O-])c1ccc(-c2ccncc2)o1 ZINC000671995955 487926200 /nfs/dbraw/zinc/92/62/00/487926200.db2.gz NJOWQESGMFGCOC-UHFFFAOYSA-N -1 3 204.185 1.461 20 30 BDEDHM O=C(N[O-])c1cc(Nc2ccccc2)ncn1 ZINC000671996046 487926471 /nfs/dbraw/zinc/92/64/71/487926471.db2.gz MIQTWQBRQOBTAR-UHFFFAOYSA-N -1 3 230.227 1.339 20 30 BDEDHM CCO[C@@H](C)c1nc(CC(=O)N[O-])cs1 ZINC000671996270 487927056 /nfs/dbraw/zinc/92/70/56/487927056.db2.gz RHDNCVNEONPUPA-LURJTMIESA-N -1 3 230.289 1.289 20 30 BDEDHM O=C(N[O-])C1(Oc2ccccc2F)CC1 ZINC000671997119 487932560 /nfs/dbraw/zinc/93/25/60/487932560.db2.gz ZEBZLIBJNCDUTI-UHFFFAOYSA-N -1 3 211.192 1.243 20 30 BDEDHM Cc1cccc(-c2ccc(C(=O)N[O-])c(=O)[nH]2)c1 ZINC000671997444 487940086 /nfs/dbraw/zinc/94/00/86/487940086.db2.gz DTUARZJTUFEAQN-UHFFFAOYSA-N -1 3 244.250 1.882 20 30 BDEDHM CCc1cc(C(=O)NC[C@H](C)C#N)ccc1[O-] ZINC000562324866 323016185 /nfs/dbraw/zinc/01/61/85/323016185.db2.gz OFHSHGYEZGHJSI-SECBINFHSA-N -1 3 232.283 1.844 20 30 BDEDHM C=CCCC[C@H](C)N1CCO[C@H](C(=O)[O-])C1 ZINC000563282216 323108174 /nfs/dbraw/zinc/10/81/74/323108174.db2.gz FZUHDUYFPCRWKM-QWRGUYRKSA-N -1 3 227.304 1.517 20 30 BDEDHM CC[C@H](C(=O)N=C1[N-]C(=O)CN1)c1ccccc1 ZINC000050223181 323167043 /nfs/dbraw/zinc/16/70/43/323167043.db2.gz RWOOFFNNSJYGBF-JTQLQIEISA-N -1 3 245.282 1.623 20 30 BDEDHM C=CC[C@@H](C)NC(=O)/C=C/c1cncc([O-])c1 ZINC000182025575 323176747 /nfs/dbraw/zinc/17/67/47/323176747.db2.gz SULSBUOHNSYBGV-BRAIEQGRSA-N -1 3 232.283 1.881 20 30 BDEDHM C=C(C)CO[N-]C(=O)[C@H]1[C@H](C2CC2)[C@@H]1C ZINC000529513593 324320244 /nfs/dbraw/zinc/32/02/44/324320244.db2.gz SGVNTWSWWSLHEH-INTQDDNPSA-N -1 3 209.289 1.902 20 30 BDEDHM Cc1ccc(CSCC(=O)N[O-])cc1 ZINC000671998202 487965710 /nfs/dbraw/zinc/96/57/10/487965710.db2.gz ZQCGHNJUWKDCRE-UHFFFAOYSA-N -1 3 211.286 1.734 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1ccc(OC)cc1[O-] ZINC000130714621 325081591 /nfs/dbraw/zinc/08/15/91/325081591.db2.gz GKNQLYHQUBCWOX-MRVPVSSYSA-N -1 3 221.256 1.705 20 30 BDEDHM CCc1ccc([O-])c(C(=O)NC[C@H](C)C#N)c1 ZINC000081791207 325518509 /nfs/dbraw/zinc/51/85/09/325518509.db2.gz WQSPIHGFMSBCBO-SECBINFHSA-N -1 3 232.283 1.844 20 30 BDEDHM CCc1cc(=O)[n-]c(CN[C@H](CC)CC#N)n1 ZINC000567364272 326175059 /nfs/dbraw/zinc/17/50/59/326175059.db2.gz DQSTUGYJGCRXSU-SECBINFHSA-N -1 3 234.303 1.526 20 30 BDEDHM C=CC(C)(C)CNC(=O)Cc1cncc([O-])c1 ZINC000569258972 326398432 /nfs/dbraw/zinc/39/84/32/326398432.db2.gz PHHVXNWPAODIJX-UHFFFAOYSA-N -1 3 234.299 1.658 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1ccc(OC)cc1[O-] ZINC000491508057 488033757 /nfs/dbraw/zinc/03/37/57/488033757.db2.gz YIZIKJLDFIIPDN-VIFPVBQESA-N -1 3 233.267 1.495 20 30 BDEDHM C=CCCCCCN1CCO[C@H](CC(=O)[O-])C1 ZINC000236432263 490196443 /nfs/dbraw/zinc/19/64/43/490196443.db2.gz CZHLTVHPRMNDED-GFCCVEGCSA-N -1 3 241.331 1.908 20 30 BDEDHM CC[C@H](O)CNN=C(C)c1ccccc1[O-] ZINC000811656053 582485377 /nfs/dbraw/zinc/48/53/77/582485377.db2.gz CPOOQFLDVGSJNL-JTQLQIEISA-N -1 3 222.288 1.477 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)CCc1ccncc1 ZINC000846548025 582657561 /nfs/dbraw/zinc/65/75/61/582657561.db2.gz CLKQBZDLBYECHO-SNVBAGLBSA-N -1 3 220.272 1.637 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)C1CC(OCC)C1 ZINC000846552943 582659370 /nfs/dbraw/zinc/65/93/70/582659370.db2.gz STMQBQHTBOSYNF-XNWIYYODSA-N -1 3 213.277 1.424 20 30 BDEDHM CCN(CC#N)C(=O)c1ccccc1[O-] ZINC000045049334 535768008 /nfs/dbraw/zinc/76/80/08/535768008.db2.gz LMTZZWIHZKXHPG-UHFFFAOYSA-N -1 3 204.229 1.378 20 30 BDEDHM C=CC[C@@H](CO)[N-]c1nnc(C(F)F)o1 ZINC000293287465 534319077 /nfs/dbraw/zinc/31/90/77/534319077.db2.gz YEVVZYRMCYOWHM-YFKPBYRVSA-N -1 3 219.191 1.356 20 30 BDEDHM C=CC[C@H](CC)NC(=O)NCc1ncccc1[O-] ZINC000341438783 534371350 /nfs/dbraw/zinc/37/13/50/534371350.db2.gz YLGMYNQSASZGNP-JTQLQIEISA-N -1 3 249.314 1.941 20 30 BDEDHM C=C[C@@H](CO)NC(=O)c1ccc([O-])c(CC)c1 ZINC000292552602 534534370 /nfs/dbraw/zinc/53/43/70/534534370.db2.gz DSOJMNBNRWRJHD-NSHDSACASA-N -1 3 235.283 1.231 20 30 BDEDHM C=CCC(C)(C)C(=O)[N-]OCC(C)(C)O ZINC000298995482 534539818 /nfs/dbraw/zinc/53/98/18/534539818.db2.gz QAGKZGLIXMTXCY-UHFFFAOYSA-N -1 3 215.293 1.407 20 30 BDEDHM C=CCCCNC(=O)c1csc(=O)[n-]1 ZINC000352098373 534733023 /nfs/dbraw/zinc/73/30/23/534733023.db2.gz PJBAIKUTUWUFFR-UHFFFAOYSA-N -1 3 212.274 1.545 20 30 BDEDHM COc1ccc([C@H](C)CC(=O)N[O-])cc1 ZINC000782172485 582869252 /nfs/dbraw/zinc/86/92/52/582869252.db2.gz UCCCWLJYMVLRRC-MRVPVSSYSA-N -1 3 209.245 1.694 20 30 BDEDHM C=CCN(CC=C)Cc1nc(CC)cc(=O)[n-]1 ZINC000120986367 534829091 /nfs/dbraw/zinc/82/90/91/534829091.db2.gz HKZOLGOYVYMDPN-UHFFFAOYSA-N -1 3 233.315 1.919 20 30 BDEDHM C=C(C)CO[N-]C(=O)CCCNC(=O)OCC ZINC000496860201 526659776 /nfs/dbraw/zinc/65/97/76/526659776.db2.gz VZKYIYDTGOHQKA-UHFFFAOYSA-N -1 3 244.291 1.137 20 30 BDEDHM C#CCN(CC#N)C(=O)c1cc(C)ccc1[O-] ZINC000302335102 526874585 /nfs/dbraw/zinc/87/45/85/526874585.db2.gz TXHNXNJJZLOEHJ-UHFFFAOYSA-N -1 3 228.251 1.300 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)/C=C/c1ccnn1C ZINC000493580274 527418328 /nfs/dbraw/zinc/41/83/28/527418328.db2.gz CIRWJEJETQSFPU-VUHVRTRXSA-N -1 3 221.260 1.056 20 30 BDEDHM CC1(C#N)CN(C(=O)/C=C/c2cncc([O-])c2)C1 ZINC000493342461 528843364 /nfs/dbraw/zinc/84/33/64/528843364.db2.gz ZMQBKLRLMABGFS-NSCUHMNNSA-N -1 3 243.266 1.172 20 30 BDEDHM CC[C@](C)(O)CNC(=O)c1csc(=O)[n-]1 ZINC000330961338 535842264 /nfs/dbraw/zinc/84/22/64/535842264.db2.gz FYCFEVWVAKYQET-VIFPVBQESA-N -1 3 230.289 1.314 20 30 BDEDHM COc1ccc([O-])c(C(=O)N[C@@H](C#N)C2CC2)c1 ZINC000079843910 536820332 /nfs/dbraw/zinc/82/03/32/536820332.db2.gz XTMSABHPPQHUEK-NSHDSACASA-N -1 3 246.266 1.433 20 30 BDEDHM CN(CC(C)(C)C#N)c1cc(=O)[n-]cn1 ZINC000893975406 583265345 /nfs/dbraw/zinc/26/53/45/583265345.db2.gz DQTXTFLGTJUOGK-UHFFFAOYSA-N -1 3 206.249 1.168 20 30 BDEDHM CC(CSCCF)=NN=c1cc[n-]n1C ZINC000853334441 588734262 /nfs/dbraw/zinc/73/42/62/588734262.db2.gz FCGFKLYHFLYVEE-UHFFFAOYSA-N -1 3 230.312 1.333 20 30 BDEDHM C#CCOCCOC(=O)c1cc([O-])ccc1F ZINC000853922051 588769306 /nfs/dbraw/zinc/76/93/06/588769306.db2.gz OWSZYHPONUVNIF-UHFFFAOYSA-N -1 3 238.214 1.338 20 30 BDEDHM 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ZYSWCIFEARUFJL-UHFFFAOYSA-N -1 3 242.286 1.296 20 30 BDEDHM CC(=NN1CCC1)c1ccc(-c2nn[n-]n2)cc1 ZINC001588773461 982473607 /nfs/dbraw/zinc/47/36/07/982473607.db2.gz ZYSWCIFEARUFJL-UHFFFAOYSA-N -1 3 242.286 1.296 20 30 BDEDHM C[C@@H](C#N)CNc1ccc(-c2nn[n-]n2)cc1 ZINC001588934783 982533894 /nfs/dbraw/zinc/53/38/94/982533894.db2.gz VLLQBDDUQZUJFE-QMMMGPOBSA-N -1 3 228.259 1.438 20 30 BDEDHM N#Cc1ccc(-c2ccc(-c3nnn[n-]3)cc2)nn1 ZINC001241441460 982592781 /nfs/dbraw/zinc/59/27/81/982592781.db2.gz VYSOSBMSTVZOBK-UHFFFAOYSA-N -1 3 249.237 1.195 20 30 BDEDHM N#Cc1ccc(-c2ccc(-c3nn[n-]n3)cc2)nn1 ZINC001241441460 982592795 /nfs/dbraw/zinc/59/27/95/982592795.db2.gz VYSOSBMSTVZOBK-UHFFFAOYSA-N -1 3 249.237 1.195 20 30 BDEDHM CC(C)=CCn1c(C)nc(C#N)c1-c1nnn[n-]1 ZINC001589379785 982746849 /nfs/dbraw/zinc/74/68/49/982746849.db2.gz AVKHDEHHIFGAKB-UHFFFAOYSA-N -1 3 243.274 1.210 20 30 BDEDHM CC(C)=CCn1c(C)nc(C#N)c1-c1nn[n-]n1 ZINC001589379785 982746865 /nfs/dbraw/zinc/74/68/65/982746865.db2.gz AVKHDEHHIFGAKB-UHFFFAOYSA-N -1 3 243.274 1.210 20 30 BDEDHM C=CCNC(=S)Nc1ccc([O-])c(C#N)c1 ZINC001200292633 982819750 /nfs/dbraw/zinc/81/97/50/982819750.db2.gz MXFOHYCOWUICFH-UHFFFAOYSA-N -1 3 233.296 1.736 20 30 BDEDHM C[C@@H](CC#N)NCc1csc(-c2nnn[n-]2)c1 ZINC001589787615 982882775 /nfs/dbraw/zinc/88/27/75/982882775.db2.gz MJUFLXODBGJEPN-ZETCQYMHSA-N -1 3 248.315 1.320 20 30 BDEDHM C[C@@H](CC#N)NCc1csc(-c2nn[n-]n2)c1 ZINC001589787615 982882785 /nfs/dbraw/zinc/88/27/85/982882785.db2.gz MJUFLXODBGJEPN-ZETCQYMHSA-N -1 3 248.315 1.320 20 30 BDEDHM C[C@H](CC#N)Nc1cc(F)ccc1-c1nnn[n-]1 ZINC001589788218 982884007 /nfs/dbraw/zinc/88/40/07/982884007.db2.gz VRMTVHOUFBLEPA-SSDOTTSWSA-N -1 3 246.249 1.720 20 30 BDEDHM C[C@H](CC#N)Nc1cc(F)ccc1-c1nn[n-]n1 ZINC001589788218 982884008 /nfs/dbraw/zinc/88/40/08/982884008.db2.gz VRMTVHOUFBLEPA-SSDOTTSWSA-N -1 3 246.249 1.720 20 30 BDEDHM CC(C)OCCN1CCC(C#N)(C(=O)[O-])CC1 ZINC001591724749 983083521 /nfs/dbraw/zinc/08/35/21/983083521.db2.gz 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228.259 1.005 20 30 BDEDHM CC#CCNc1nc(C)ccc1-c1nn[n-]n1 ZINC001588752536 984877787 /nfs/dbraw/zinc/87/77/87/984877787.db2.gz RPFSAJKEFFEGHN-UHFFFAOYSA-N -1 3 228.259 1.005 20 30 BDEDHM C=C(C)CO[N-]C(=O)Cc1cccc(C#N)c1 ZINC001452778487 984957708 /nfs/dbraw/zinc/95/77/08/984957708.db2.gz YWQCHTASFKFADH-UHFFFAOYSA-N -1 3 230.267 1.725 20 30 BDEDHM C#Cc1ccccc1CC(=O)[N-]O[C@H](C)C=C ZINC001469733925 986998565 /nfs/dbraw/zinc/99/85/65/986998565.db2.gz XGCWEADMYVPRKM-LLVKDONJSA-N -1 3 229.279 1.833 20 30 BDEDHM N#CCCCC(=O)N1CCCc2c(=O)[n-]cnc21 ZINC001119496570 989112843 /nfs/dbraw/zinc/11/28/43/989112843.db2.gz QXPUPTNOEBBRRN-UHFFFAOYSA-N -1 3 246.270 1.155 20 30 BDEDHM C=C[C@@H](COC)NCc1cc(C)c(C(=O)[O-])[nH]1 ZINC001602817206 989216708 /nfs/dbraw/zinc/21/67/08/989216708.db2.gz UUTBUGFHDAOMQA-VIFPVBQESA-N -1 3 238.287 1.312 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)Cc1cccnc1C ZINC001326573236 989610328 /nfs/dbraw/zinc/61/03/28/989610328.db2.gz JQJZFHVOJWITAL-SECBINFHSA-N -1 3 220.272 1.555 20 30 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C=C[C@@H]1OCCC[C@H]1NC(=O)c1ccccc1[O-] ZINC000334765866 354587205 /nfs/dbraw/zinc/58/72/05/354587205.db2.gz VNHPTBCEZGLUFL-YPMHNXCESA-N -1 3 247.294 1.856 20 30 BDEDHM C=CCOCC(=O)Nc1nc(C)ccc1[O-] ZINC000345927358 354809908 /nfs/dbraw/zinc/80/99/08/354809908.db2.gz CBSDBPPSPQYAHL-UHFFFAOYSA-N -1 3 222.244 1.237 20 30 BDEDHM COC[C@H](NC(=O)c1csc(=O)[n-]1)C1CC1 ZINC000329905424 356142376 /nfs/dbraw/zinc/14/23/76/356142376.db2.gz ASDFIKHFYXAQHY-ZETCQYMHSA-N -1 3 242.300 1.578 20 30 BDEDHM O=C(NC[C@@H]1CCCCO1)c1csc(=O)[n-]1 ZINC000329921825 356144955 /nfs/dbraw/zinc/14/49/55/356144955.db2.gz SUXYIZWJZJZTDH-ZETCQYMHSA-N -1 3 242.300 1.722 20 30 BDEDHM CC#CCCCC(=O)NCc1ncccc1[O-] ZINC000352506983 134147100 /nfs/dbraw/zinc/14/71/00/134147100.db2.gz JAFQDUZCQHOKPO-UHFFFAOYSA-N -1 3 232.283 1.597 20 30 BDEDHM N#Cc1cc(C(=O)Nc2cccc([O-])c2)c[nH]1 ZINC000179861793 366326142 /nfs/dbraw/zinc/32/61/42/366326142.db2.gz PGJFLUGLUYUDBD-UHFFFAOYSA-N -1 3 227.223 1.844 20 30 BDEDHM CC[C@](C)(C#N)C(=O)NCc1cnc(C)[n-]c1=O ZINC000354593878 134169035 /nfs/dbraw/zinc/16/90/35/134169035.db2.gz DZMUSJRWQDTTJR-GFCCVEGCSA-N -1 3 248.286 1.047 20 30 BDEDHM C=CCOCC(=O)[N-]c1onc(C)c1C ZINC000359363309 134194822 /nfs/dbraw/zinc/19/48/22/134194822.db2.gz BDMOFNAXVVSYEV-UHFFFAOYSA-N -1 3 210.233 1.433 20 30 BDEDHM CC#CCN(C)C(=O)c1cc(=O)[n-]c(C2CC2)n1 ZINC000582855637 357420585 /nfs/dbraw/zinc/42/05/85/357420585.db2.gz XWKDZLCNZRQKIS-UHFFFAOYSA-N -1 3 245.282 1.155 20 30 BDEDHM CCC[C@H](C#N)NC(=O)c1ccc(O)cc1[O-] ZINC000220206744 358028755 /nfs/dbraw/zinc/02/87/55/358028755.db2.gz AQQLSFJPUAPPRL-MRVPVSSYSA-N -1 3 234.255 1.520 20 30 BDEDHM CC(C)(C#N)Cc1nc(-c2cc(=O)[n-]cn2)no1 ZINC000351368741 358189147 /nfs/dbraw/zinc/18/91/47/358189147.db2.gz KQAXVPMBXVQFDE-UHFFFAOYSA-N -1 3 245.242 1.324 20 30 BDEDHM CC[C@](C)(C#N)NC(=O)c1ccccc1[O-] ZINC000040358120 358235661 /nfs/dbraw/zinc/23/56/61/358235661.db2.gz APZGQPUHNLHUSR-GFCCVEGCSA-N -1 3 218.256 1.814 20 30 BDEDHM CC[C@@](C)(C#N)NC(=O)c1ccccc1[O-] ZINC000040358118 358235843 /nfs/dbraw/zinc/23/58/43/358235843.db2.gz APZGQPUHNLHUSR-LBPRGKRZSA-N -1 3 218.256 1.814 20 30 BDEDHM C=CCCCc1nc(-c2cc(=O)[n-]cn2)no1 ZINC000351382073 366519311 /nfs/dbraw/zinc/51/93/11/366519311.db2.gz ZIISAHAEMYMGKA-UHFFFAOYSA-N -1 3 232.243 1.741 20 30 BDEDHM C#CCN(Cc1nc(C)ccc1[O-])C1CC1 ZINC000274175339 359511499 /nfs/dbraw/zinc/51/14/99/359511499.db2.gz XCERVPXUXLETOT-UHFFFAOYSA-N -1 3 216.284 1.693 20 30 BDEDHM C=CC[C@@H]1CCN(C(=O)c2csc(=O)[n-]2)C1 ZINC000628490523 359633791 /nfs/dbraw/zinc/63/37/91/359633791.db2.gz AMDFJCZQYQDDQD-MRVPVSSYSA-N -1 3 238.312 1.887 20 30 BDEDHM CCc1[n-][nH]c(=NC(=O)[C@@]2(C#N)C[C@H]2C)c1C ZINC000578667439 366624365 /nfs/dbraw/zinc/62/43/65/366624365.db2.gz QQRPBUKCILMKOA-JMCQJSRRSA-N -1 3 232.287 1.191 20 30 BDEDHM C=C[C@@H](C)NC(=O)Cc1ccc([O-])c(F)c1 ZINC000450096891 201161447 /nfs/dbraw/zinc/16/14/47/201161447.db2.gz KZCRHUCELXOUHS-MRVPVSSYSA-N -1 3 223.247 1.765 20 30 BDEDHM N#CC1(CS(=O)(=O)[N-]CCF)CCCCC1 ZINC000435618562 201280412 /nfs/dbraw/zinc/28/04/12/201280412.db2.gz UGXTVXVKZLEHIV-UHFFFAOYSA-N -1 3 248.323 1.349 20 30 BDEDHM CCc1cc(=O)[n-]c(CN(C)[C@@H](C)CC#N)n1 ZINC000161944637 201378313 /nfs/dbraw/zinc/37/83/13/201378313.db2.gz JWPGFLWQHLRXBA-VIFPVBQESA-N -1 3 234.303 1.479 20 30 BDEDHM CN(CC(C)(C)C#N)C(=O)Cc1cncc([O-])c1 ZINC000566473259 364716641 /nfs/dbraw/zinc/71/66/41/364716641.db2.gz YXHAQFQAAUORHL-UHFFFAOYSA-N -1 3 247.298 1.338 20 30 BDEDHM C=CCCCN(C)Cc1oncc1C(=O)[O-] ZINC000382505739 367532512 /nfs/dbraw/zinc/53/25/12/367532512.db2.gz WHELIAZKBYXKJX-UHFFFAOYSA-N -1 3 224.260 1.771 20 30 BDEDHM C=C(C)CCNC(=O)c1ccc(O)cc1[O-] ZINC000386940965 368037027 /nfs/dbraw/zinc/03/70/27/368037027.db2.gz VTROIZWTOZJXMF-UHFFFAOYSA-N -1 3 221.256 1.794 20 30 BDEDHM C=C(CC)CN1CCSC[C@@H]1CC(=O)[O-] ZINC000085611952 368866546 /nfs/dbraw/zinc/86/65/46/368866546.db2.gz XIFIXEKJFAFEGV-JTQLQIEISA-N -1 3 229.345 1.845 20 30 BDEDHM Cc1ccc(C#N)cc1NC(=O)c1nc[n-]n1 ZINC000095042181 368954065 /nfs/dbraw/zinc/95/40/65/368954065.db2.gz ZMFGDUDJRLEXGA-UHFFFAOYSA-N -1 3 227.227 1.237 20 30 BDEDHM N#Cc1c[nH]nc1NC(=O)c1cccc([O-])c1 ZINC000082282508 370980046 /nfs/dbraw/zinc/98/00/46/370980046.db2.gz PANWDJRUOULRMT-UHFFFAOYSA-N -1 3 228.211 1.239 20 30 BDEDHM N#Cc1cccc(CSCCc2nnn[n-]2)c1 ZINC000603337073 369926336 /nfs/dbraw/zinc/92/63/36/369926336.db2.gz JXBMSCUKFGAMMU-UHFFFAOYSA-N -1 3 245.311 1.547 20 30 BDEDHM N#Cc1cccc(CSCCc2nn[n-]n2)c1 ZINC000603337073 369926340 /nfs/dbraw/zinc/92/63/40/369926340.db2.gz JXBMSCUKFGAMMU-UHFFFAOYSA-N -1 3 245.311 1.547 20 30 BDEDHM CCc1cc(=O)[n-]c(CN(CC)C[C@@H](C)C#N)n1 ZINC000160979476 206094364 /nfs/dbraw/zinc/09/43/64/206094364.db2.gz LSJDMAPRQVLPTD-JTQLQIEISA-N -1 3 248.330 1.726 20 30 BDEDHM CC[C@@H](C#N)NC(=O)c1ccc(OC)cc1[O-] ZINC000040350785 384148704 /nfs/dbraw/zinc/14/87/04/384148704.db2.gz YQYPUMACZIKZNW-QMMMGPOBSA-N -1 3 234.255 1.433 20 30 BDEDHM C#CCCCCC(=O)[N-]OC[C@@H]1CCOC1 ZINC000187870121 384329607 /nfs/dbraw/zinc/32/96/07/384329607.db2.gz GHEBWZANTFXSEF-LLVKDONJSA-N -1 3 225.288 1.264 20 30 BDEDHM CCCN(CC#N)C(=O)c1cccc(OC)c1[O-] ZINC000045092348 384375232 /nfs/dbraw/zinc/37/52/32/384375232.db2.gz DCJOFPRQDBSVCJ-UHFFFAOYSA-N -1 3 248.282 1.777 20 30 BDEDHM CCc1cc(=O)[n-]c(CN(CC)C[C@H](C)C#N)n1 ZINC000160979593 384449391 /nfs/dbraw/zinc/44/93/91/384449391.db2.gz LSJDMAPRQVLPTD-SNVBAGLBSA-N -1 3 248.330 1.726 20 30 BDEDHM N#CCN(CC#N)C(=O)c1cc([O-])ccc1Cl ZINC000236631355 384542681 /nfs/dbraw/zinc/54/26/81/384542681.db2.gz KSJXODSHLDYCLO-UHFFFAOYSA-N -1 3 249.657 1.535 20 30 BDEDHM Cc1ccnc(Sc2nnc(CO)[n-]2)c1C#N ZINC000564771869 384568026 /nfs/dbraw/zinc/56/80/26/384568026.db2.gz JUFVIHMCGLRKRQ-UHFFFAOYSA-N -1 3 247.283 1.023 20 30 BDEDHM Cc1ccnc(Sc2n[n-]c(CO)n2)c1C#N ZINC000564771869 384568029 /nfs/dbraw/zinc/56/80/29/384568029.db2.gz JUFVIHMCGLRKRQ-UHFFFAOYSA-N -1 3 247.283 1.023 20 30 BDEDHM Cc1ccc(C(=O)NC2(C#N)CCC2)c([O-])c1 ZINC000128240171 385016141 /nfs/dbraw/zinc/01/61/41/385016141.db2.gz IMUIXGOXFZSRLR-UHFFFAOYSA-N -1 3 230.267 1.877 20 30 BDEDHM C#C[C@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000167044206 385025654 /nfs/dbraw/zinc/02/56/54/385025654.db2.gz PFGSETMPVZOLDN-ZETCQYMHSA-N -1 3 215.299 1.048 20 30 BDEDHM C=C[C@@H]1CCCCN1c1nc2nncc-2c(O)[n-]1 ZINC000557594788 385030549 /nfs/dbraw/zinc/03/05/49/385030549.db2.gz NWKZHWYXUMBRIH-MRVPVSSYSA-N -1 3 245.286 1.603 20 30 BDEDHM C=CCCOCCNC(=O)c1cccc([O-])c1 ZINC000227687345 385197061 /nfs/dbraw/zinc/19/70/61/385197061.db2.gz UMEBBDLZNNMBQJ-UHFFFAOYSA-N -1 3 235.283 1.715 20 30 BDEDHM C=CCCCC[N-]S(=O)(=O)c1c[nH]cn1 ZINC000309054009 385386113 /nfs/dbraw/zinc/38/61/13/385386113.db2.gz RPFIKHRTZJGSCA-UHFFFAOYSA-N -1 3 229.305 1.044 20 30 BDEDHM CC(C)(C#N)C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000170849577 385451961 /nfs/dbraw/zinc/45/19/61/385451961.db2.gz NAMPTAYYHWTZQN-UHFFFAOYSA-N -1 3 247.180 1.312 20 30 BDEDHM CC(C)(C#N)C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000170849577 385451963 /nfs/dbraw/zinc/45/19/63/385451963.db2.gz NAMPTAYYHWTZQN-UHFFFAOYSA-N -1 3 247.180 1.312 20 30 BDEDHM C=CCN(CCOC)C(=O)c1cccc(C)c1[O-] ZINC000189417008 385996688 /nfs/dbraw/zinc/99/66/88/385996688.db2.gz QLOYVMWVADJOAI-UHFFFAOYSA-N -1 3 249.310 1.975 20 30 BDEDHM C=CC(C)(C)CNC(=O)NCc1ncccc1[O-] ZINC000455389028 386240893 /nfs/dbraw/zinc/24/08/93/386240893.db2.gz SIMCZFBLQHZOCQ-UHFFFAOYSA-N -1 3 249.314 1.799 20 30 BDEDHM C#C[C@H](C)[N-]C(=O)C(F)(F)c1ncccc1C ZINC000280281357 386341590 /nfs/dbraw/zinc/34/15/90/386341590.db2.gz PHNUCCYJEFOECZ-VIFPVBQESA-N -1 3 238.237 1.620 20 30 BDEDHM C=C(C)CN(CC)C(=O)c1ccc2n[n-]nc2c1 ZINC000048411437 386578177 /nfs/dbraw/zinc/57/81/77/386578177.db2.gz CBPIAILIUICXNH-UHFFFAOYSA-N -1 3 244.298 1.996 20 30 BDEDHM C=C(C)CNC(=O)CCc1c(C)nc(C)[n-]c1=O ZINC000123063975 386541782 /nfs/dbraw/zinc/54/17/82/386541782.db2.gz BWOLUQQZWWCFSU-UHFFFAOYSA-N -1 3 249.314 1.012 20 30 BDEDHM C#CCC[N-]S(=O)(=O)c1c(C)cccc1F ZINC000274682832 387487746 /nfs/dbraw/zinc/48/77/46/387487746.db2.gz OCLKBPAFNXWMNM-UHFFFAOYSA-N -1 3 241.287 1.436 20 30 BDEDHM C=CCC(C)(C)CN=c1ncnc2[nH][n-]cc1-2 ZINC000432139939 387762792 /nfs/dbraw/zinc/76/27/92/387762792.db2.gz SVHLFBUKLZUVLK-UHFFFAOYSA-N -1 3 231.303 1.741 20 30 BDEDHM CC#CCCNC(=O)c1ccc([O-])c(OC)c1 ZINC000442801753 387844340 /nfs/dbraw/zinc/84/43/40/387844340.db2.gz PIVOTSQDNOZKBU-UHFFFAOYSA-N -1 3 233.267 1.544 20 30 BDEDHM CC#CCNC(=O)c1ccc(C)cc1[O-] ZINC000155904128 387914627 /nfs/dbraw/zinc/91/46/27/387914627.db2.gz LQGRMMWPVOLWDM-UHFFFAOYSA-N -1 3 203.241 1.454 20 30 BDEDHM CCC(=O)[C@@H](CC)Oc1nccc(/C=N/[O-])n1 ZINC001226256537 974839984 /nfs/dbraw/zinc/83/99/84/974839984.db2.gz SJXCNRCHLIMXHR-SRMXYGTFSA-N -1 3 237.259 1.421 20 30 BDEDHM C[C@@H]1CC[C@H](Oc2nccc(/C=N/[O-])n2)C1 ZINC001226255255 974840104 /nfs/dbraw/zinc/84/01/04/974840104.db2.gz HCIFRUPLVDKCRT-VINFOCLNSA-N -1 3 221.260 1.852 20 30 BDEDHM CCN(CC#N)C(=O)Cc1ccc([O-])c(F)c1 ZINC000448795867 388111724 /nfs/dbraw/zinc/11/17/24/388111724.db2.gz WXYFMTUYAURPCQ-UHFFFAOYSA-N -1 3 236.246 1.446 20 30 BDEDHM C#C[C@@H](CCC)NC(=O)NCc1ncccc1[O-] ZINC000490740993 388252047 /nfs/dbraw/zinc/25/20/47/388252047.db2.gz SDEGWXBLPXAITA-JTQLQIEISA-N -1 3 247.298 1.388 20 30 BDEDHM COc1ccc(NC(=O)[C@@]2(C#N)C[C@@H]2C)c([O-])c1 ZINC000451024096 388260883 /nfs/dbraw/zinc/26/08/83/388260883.db2.gz HIUGVWZVARDVAY-ISVAXAHUSA-N -1 3 246.266 1.889 20 30 BDEDHM C=C(CC)CNC(=O)c1c([O-])cccc1O ZINC000313493801 256550045 /nfs/dbraw/zinc/55/00/45/256550045.db2.gz RIJRAQLQOAFWAL-UHFFFAOYSA-N -1 3 221.256 1.794 20 30 BDEDHM C[C@@H]([N-]S(=O)(=O)CCCC#N)C(C)(F)F ZINC000451691340 388290443 /nfs/dbraw/zinc/29/04/43/388290443.db2.gz QMZZLCWHBRZLBT-SSDOTTSWSA-N -1 3 240.275 1.253 20 30 BDEDHM C=C(C)CC[N-]S(=O)(=O)c1cncc(F)c1 ZINC000451796048 388296857 /nfs/dbraw/zinc/29/68/57/388296857.db2.gz AGWMWSBANRBJMN-UHFFFAOYSA-N -1 3 244.291 1.465 20 30 BDEDHM C#CC(C)(C)NC(=O)c1cc(=O)[n-]c(C2CC2)n1 ZINC000491537736 388302480 /nfs/dbraw/zinc/30/24/80/388302480.db2.gz SXWOLCZVHBZNBB-UHFFFAOYSA-N -1 3 245.282 1.201 20 30 BDEDHM C#C[C@@H](C)N(C)C(=O)c1ccc(C(C)=O)c([O-])c1 ZINC000491747032 388317270 /nfs/dbraw/zinc/31/72/70/388317270.db2.gz CAUQALSUQUACSH-SECBINFHSA-N -1 3 245.278 1.689 20 30 BDEDHM N#C[C@@H](NC(=O)/C=C/c1cncc([O-])c1)C1CC1 ZINC000181996458 256606765 /nfs/dbraw/zinc/60/67/65/256606765.db2.gz YTMVXWUSBJSLFU-FXZDBVEHSA-N -1 3 243.266 1.219 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1ccc(O)cc1[O-] ZINC000491804382 388321697 /nfs/dbraw/zinc/32/16/97/388321697.db2.gz LOTVLAADMWQZMI-QMMMGPOBSA-N -1 3 219.240 1.192 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1ccc(C)cc1[O-] ZINC000491806506 388322181 /nfs/dbraw/zinc/32/21/81/388322181.db2.gz RGCHHPMPFRHKQX-JTQLQIEISA-N -1 3 217.268 1.794 20 30 BDEDHM CC(C)(CC#N)CNC(=O)c1c([O-])cccc1O ZINC000316000935 388404706 /nfs/dbraw/zinc/40/47/06/388404706.db2.gz QVCFGBAHTPCXME-UHFFFAOYSA-N -1 3 248.282 1.767 20 30 BDEDHM CC#CC[C@@H](CC)Oc1nccc(/C=N/[O-])n1 ZINC001226256911 974841295 /nfs/dbraw/zinc/84/12/95/974841295.db2.gz WXXQITUGTUILET-ZECSTPGPSA-N -1 3 233.271 1.856 20 30 BDEDHM N#CC1(NC(=O)c2cccc([O-])c2)CC1 ZINC000573234798 388435121 /nfs/dbraw/zinc/43/51/21/388435121.db2.gz SFOFKDCWXTYWCX-UHFFFAOYSA-N -1 3 202.213 1.178 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1ccc([O-])c(CC)c1 ZINC000291709602 533232554 /nfs/dbraw/zinc/23/25/54/533232554.db2.gz PUDMDXHRNSYMDK-SECBINFHSA-N -1 3 217.268 1.706 20 30 BDEDHM CCN(CCC#N)[C@@H](C)c1nc(C)cc(=O)[n-]1 ZINC000279387527 133554547 /nfs/dbraw/zinc/55/45/47/133554547.db2.gz HTHCVPKSDFPGOY-JTQLQIEISA-N -1 3 234.303 1.787 20 30 BDEDHM N#Cc1ccc(C(=O)NCc2ncccc2[O-])o1 ZINC000352213116 134108352 /nfs/dbraw/zinc/10/83/52/134108352.db2.gz SZPWXZUAXBAVPQ-UHFFFAOYSA-N -1 3 243.222 1.182 20 30 BDEDHM CC(C)[C@@H](C#N)NC(=O)c1ccc(O)cc1[O-] ZINC000218713674 134259705 /nfs/dbraw/zinc/25/97/05/134259705.db2.gz XZZKVJAMISHIGB-SNVBAGLBSA-N -1 3 234.255 1.376 20 30 BDEDHM N#CC(=C([O-])c1c[nH]c(C#N)c1)c1ccccn1 ZINC000181410535 134339344 /nfs/dbraw/zinc/33/93/44/134339344.db2.gz RHZBLOGFHROWHT-LLVKDONJSA-N -1 3 236.234 1.771 20 30 BDEDHM Cc1cc(C(=O)NC[C@@H](C)C#N)ccc1[O-] ZINC000226718182 134371055 /nfs/dbraw/zinc/37/10/55/134371055.db2.gz SPGVAKSGZSKUQW-QMMMGPOBSA-N -1 3 218.256 1.590 20 30 BDEDHM CC[C@@H](CC#N)NC(=O)c1cccc([O-])c1 ZINC000054178103 134387405 /nfs/dbraw/zinc/38/74/05/134387405.db2.gz WSNMVRWGWPUQSG-JTQLQIEISA-N -1 3 218.256 1.814 20 30 BDEDHM [O-]c1ccccc1/C=N/C[C@H]1CCOC1 ZINC000298449956 135199233 /nfs/dbraw/zinc/19/92/33/135199233.db2.gz XLEUJAKTJYTJTR-SEEODLKFSA-N -1 3 205.257 1.848 20 30 BDEDHM C#CCO[N-]C(=O)[C@@H]1CCCC(F)(F)C1 ZINC000291309160 135375366 /nfs/dbraw/zinc/37/53/66/135375366.db2.gz RKSFANDFPDMREZ-MRVPVSSYSA-N -1 3 217.215 1.493 20 30 BDEDHM C=C(Cl)CNCc1nc(C)ccc1[O-] ZINC000124489418 135466343 /nfs/dbraw/zinc/46/63/43/135466343.db2.gz LBUFURWSRISHQZ-UHFFFAOYSA-N -1 3 212.680 1.938 20 30 BDEDHM C#CCN(C(=O)c1cc(C)ccc1[O-])C1CC1 ZINC000274002785 166154962 /nfs/dbraw/zinc/15/49/62/166154962.db2.gz FJCALRVZJJNSKZ-UHFFFAOYSA-N -1 3 229.279 1.938 20 30 BDEDHM C=CCCCNC(=O)c1cccc(O)c1[O-] ZINC000279221197 166240550 /nfs/dbraw/zinc/24/05/50/166240550.db2.gz NWOVJJNWRWCKMQ-UHFFFAOYSA-N -1 3 221.256 1.794 20 30 BDEDHM C=C(C)CN(C)[C@@H](C(=O)[O-])c1cccnc1 ZINC000652430642 411242193 /nfs/dbraw/zinc/24/21/93/411242193.db2.gz SKGOKKMIRHHOJO-LLVKDONJSA-N -1 3 220.272 1.715 20 30 BDEDHM C=CCCNC(C)(C)c1nc(C)cc(=O)[n-]1 ZINC000660746907 411620554 /nfs/dbraw/zinc/62/05/54/411620554.db2.gz PNJYAOHDEKVXDM-UHFFFAOYSA-N -1 3 221.304 1.891 20 30 BDEDHM COc1cccc(C(=O)NC[C@H](C)C#N)c1[O-] ZINC000054156900 175245498 /nfs/dbraw/zinc/24/54/98/175245498.db2.gz MRPYKGZNSHYNPV-MRVPVSSYSA-N -1 3 234.255 1.290 20 30 BDEDHM O=C(Cc1ccccc1C(F)(F)F)N[O-] ZINC000782170344 585808685 /nfs/dbraw/zinc/80/86/85/585808685.db2.gz YZCDNKVUGOTXGL-UHFFFAOYSA-N -1 3 219.162 1.753 20 30 BDEDHM CCC#C[C@H](C)N1CCC(c2n[nH]c(=O)[n-]2)CC1 ZINC000676640629 487885713 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SKERPVVKXHSINA-UHFFFAOYSA-N -1 3 226.253 1.260 20 30 BDEDHM C#CCOCCOC(=O)c1ccc([O-])c(C)c1 ZINC000853910525 588768501 /nfs/dbraw/zinc/76/85/01/588768501.db2.gz JBJGOQJUNQNJGV-UHFFFAOYSA-N -1 3 234.251 1.507 20 30 BDEDHM C#CCOCCOC(=O)c1cc2occc2[n-]1 ZINC000853913929 588768746 /nfs/dbraw/zinc/76/87/46/588768746.db2.gz HWUUFZLIRXPELX-UHFFFAOYSA-N -1 3 233.223 1.568 20 30 BDEDHM CC(C)C#CC(=O)[N-]OC/C=C/Cl ZINC000854533174 588790759 /nfs/dbraw/zinc/79/07/59/588790759.db2.gz BSEFXVDJKANMPL-ZZXKWVIFSA-N -1 3 201.653 1.446 20 30 BDEDHM CCC(F)(F)C(=O)[N-][C@]1(C#N)CC1(C)C ZINC000854531649 588790842 /nfs/dbraw/zinc/79/08/42/588790842.db2.gz NWBPZYRENYFMIC-VIFPVBQESA-N -1 3 216.231 1.840 20 30 BDEDHM CC1(C)C[C@]1(C#N)NC(=O)c1cc([O-])cs1 ZINC000854531199 588790860 /nfs/dbraw/zinc/79/08/60/588790860.db2.gz HCQDTGLKTRAMLH-LLVKDONJSA-N -1 3 236.296 1.876 20 30 BDEDHM C#C[C@@](C)(CC)[N-]C(=O)C(F)(F)C1(O)CCC1 ZINC000854698488 588802858 /nfs/dbraw/zinc/80/28/58/588802858.db2.gz 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PHZILOOVKJDNMJ-UHFFFAOYSA-N -1 3 235.239 1.427 20 30 BDEDHM C=C(C)CO[N-]C(=O)CCCCc1c[nH]nn1 ZINC000846535653 582655729 /nfs/dbraw/zinc/65/57/29/582655729.db2.gz IOQVPNVLXVYNQY-UHFFFAOYSA-N -1 3 238.291 1.141 20 30 BDEDHM C=C(C)CO[N-]C(=O)CCCCc1cn[nH]n1 ZINC000846535653 582655730 /nfs/dbraw/zinc/65/57/30/582655730.db2.gz IOQVPNVLXVYNQY-UHFFFAOYSA-N -1 3 238.291 1.141 20 30 BDEDHM C#CCO[N-]C(=O)[C@@H]1C[C@H]1c1ccc(OC)cc1 ZINC000855607296 588841913 /nfs/dbraw/zinc/84/19/13/588841913.db2.gz XPALMMSMTCKRSR-QWHCGFSZSA-N -1 3 245.278 1.480 20 30 BDEDHM Cc1ccc([O-])c(C=NN[C@@H]2CCCOC2)n1 ZINC000780260402 582822993 /nfs/dbraw/zinc/82/29/93/582822993.db2.gz FCWQZUWXCADQBL-SNVBAGLBSA-N -1 3 235.287 1.198 20 30 BDEDHM C=CCCO[N-]C(=O)Cc1cccc(OC)c1 ZINC000856028338 588855897 /nfs/dbraw/zinc/85/58/97/588855897.db2.gz QQKZSRFKSCPRNB-UHFFFAOYSA-N -1 3 235.283 1.862 20 30 BDEDHM N#CCCCCNc1ccc(-c2nnn[n-]2)cn1 ZINC000737687531 582849443 /nfs/dbraw/zinc/84/94/43/582849443.db2.gz JGTSKBLUTURIIZ-UHFFFAOYSA-N 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CCc1ccc(CN[C@@H]2CCCN([O-])C2=O)cc1 ZINC000895167234 583611698 /nfs/dbraw/zinc/61/16/98/583611698.db2.gz XKBUKIJOKXBICX-CYBMUJFWSA-N -1 3 248.326 1.719 20 30 BDEDHM CO[N-]C(=O)CCc1ccc(C#N)cc1 ZINC000025825788 583875693 /nfs/dbraw/zinc/87/56/93/583875693.db2.gz ATICGKORDXUCRQ-UHFFFAOYSA-N -1 3 204.229 1.168 20 30 BDEDHM N#C[C@H]1CCC[C@@H](NCc2cncc([O-])c2)C1 ZINC000897315990 583919023 /nfs/dbraw/zinc/91/90/23/583919023.db2.gz VPDXGRZETCMFMR-CMPLNLGQSA-N -1 3 231.299 1.959 20 30 BDEDHM C=CC(C)(C)N=c1ncnc2[nH][n-]cc1-2 ZINC000897533259 584008813 /nfs/dbraw/zinc/00/88/13/584008813.db2.gz ONKQSAWOSJWTHE-UHFFFAOYSA-N -1 3 203.249 1.103 20 30 BDEDHM C=C[C@](C)(CC)C(=O)NCc1nc(C)cc(=O)[n-]1 ZINC000898261025 584103289 /nfs/dbraw/zinc/10/32/89/584103289.db2.gz ARDRZNZSNHKYAV-CYBMUJFWSA-N -1 3 249.314 1.709 20 30 BDEDHM N#CCCCC(=O)[N-]Oc1ccc(F)cc1 ZINC000898575357 584143725 /nfs/dbraw/zinc/14/37/25/584143725.db2.gz RXCNPHFGIQQMPB-UHFFFAOYSA-N -1 3 222.219 1.930 20 30 BDEDHM 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CC(C)(O)CNN=Cc1cc([O-])cc(Cl)c1 ZINC000901266791 584418285 /nfs/dbraw/zinc/41/82/85/584418285.db2.gz VSXGOQNWBJBRFE-UHFFFAOYSA-N -1 3 242.706 1.740 20 30 BDEDHM COc1ccccc1C(F)(F)C(=O)N[O-] ZINC000901367899 584433805 /nfs/dbraw/zinc/43/38/05/584433805.db2.gz NGGZLVXGXSACEI-UHFFFAOYSA-N -1 3 217.171 1.292 20 30 BDEDHM C[C@@H](C(=O)N[O-])[C@@H]1OCCc2sccc21 ZINC000904158619 584843485 /nfs/dbraw/zinc/84/34/85/584843485.db2.gz ZXHBPIWTMHYPNA-MUWHJKNJSA-N -1 3 227.285 1.503 20 30 BDEDHM CCCCN([O-])C(=O)c1n[nH]c2c1CCC2 ZINC000904209035 584847416 /nfs/dbraw/zinc/84/74/16/584847416.db2.gz QPYVNIDHLPJAQV-UHFFFAOYSA-N -1 3 223.276 1.530 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H](C)Oc1cccnc1 ZINC000904210160 584847706 /nfs/dbraw/zinc/84/77/06/584847706.db2.gz HVBMOBZXGSXRMT-SNVBAGLBSA-N -1 3 238.287 1.867 20 30 BDEDHM CCCCN([O-])C(=O)COC[C@@H]1CCCO1 ZINC000904209932 584847868 /nfs/dbraw/zinc/84/78/68/584847868.db2.gz ATQYKGVSEOTXEQ-JTQLQIEISA-N -1 3 231.292 1.200 20 30 BDEDHM CCCCN([O-])C(=O)c1n[nH]c2c1CCCC2 ZINC000904209051 584847890 /nfs/dbraw/zinc/84/78/90/584847890.db2.gz RGRZGLWGDFPKIP-UHFFFAOYSA-N -1 3 237.303 1.920 20 30 BDEDHM C=CCC1(C(=O)[N-]c2nnnn2C)CCCC1 ZINC000904191664 584849344 /nfs/dbraw/zinc/84/93/44/584849344.db2.gz NMDJRCSBHUNXHS-UHFFFAOYSA-N -1 3 235.291 1.285 20 30 BDEDHM CCCCCCN([O-])C(=O)C=NOC ZINC000904204032 584851523 /nfs/dbraw/zinc/85/15/23/584851523.db2.gz BUHKVHJOZDYKLT-UHFFFAOYSA-N -1 3 202.254 1.417 20 30 BDEDHM CCCCCCN([O-])C(=O)[C@@H]1CCNC(=O)C1 ZINC000904205020 584851967 /nfs/dbraw/zinc/85/19/67/584851967.db2.gz XZNGHYCWKIDEGW-SNVBAGLBSA-N -1 3 242.319 1.311 20 30 BDEDHM CCCCCCN([O-])C(=O)[C@H]1CN(C)CCO1 ZINC000904204517 584852346 /nfs/dbraw/zinc/85/23/46/584852346.db2.gz NJUGDNLVZLEAQM-LLVKDONJSA-N -1 3 244.335 1.115 20 30 BDEDHM CCCCCCN([O-])C(=O)[C@H](C)OC ZINC000904205357 584852760 /nfs/dbraw/zinc/85/27/60/584852760.db2.gz JBDQZCXMYMKCNS-VIFPVBQESA-N -1 3 203.282 1.819 20 30 BDEDHM CCCCN([O-])C(=O)CSC(F)F 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/nfs/dbraw/zinc/85/52/15/584855215.db2.gz UEXUXEVTKBRXPH-UHFFFAOYSA-N -1 3 240.307 1.535 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1C[C@@]12CCOC2 ZINC000904212783 584855323 /nfs/dbraw/zinc/85/53/23/584855323.db2.gz UQRSYLGLDNNCDE-MWLCHTKSSA-N -1 3 213.277 1.431 20 30 BDEDHM CCCCN([O-])C(=O)CC1(OC)CCC1 ZINC000904213234 584855482 /nfs/dbraw/zinc/85/54/82/584855482.db2.gz MBPKHDMTNROMBN-UHFFFAOYSA-N -1 3 215.293 1.964 20 30 BDEDHM CCCCN([O-])C(=O)CCc1cn[nH]c1 ZINC000904214482 584855640 /nfs/dbraw/zinc/85/56/40/584855640.db2.gz AFLRDTYCPNQOSW-UHFFFAOYSA-N -1 3 211.265 1.360 20 30 BDEDHM CCCCN([O-])C(=O)c1nnc2ccccc2n1 ZINC000904213619 584855930 /nfs/dbraw/zinc/85/59/30/584855930.db2.gz USQAEOCVJMTFEM-UHFFFAOYSA-N -1 3 246.270 1.656 20 30 BDEDHM CCCCN([O-])C(=O)c1ccc(C#N)n1C ZINC000904214517 584855932 /nfs/dbraw/zinc/85/59/32/584855932.db2.gz BNIOQDMAGNADFW-UHFFFAOYSA-N -1 3 221.260 1.528 20 30 BDEDHM CCCCN([O-])C(=O)c1cnc(C(C)=O)s1 ZINC000904214620 584856091 /nfs/dbraw/zinc/85/60/91/584856091.db2.gz GMKUOTKBIQJXOO-UHFFFAOYSA-N -1 3 242.300 1.977 20 30 BDEDHM COc1ccc(C=NN(C)[C@@H](C)CO)c([O-])c1 ZINC000842544771 584903175 /nfs/dbraw/zinc/90/31/75/584903175.db2.gz WKCWVYZZBQZEFM-VIFPVBQESA-N -1 3 238.287 1.047 20 30 BDEDHM Cc1cccc(C=NN2CC(=O)[N-]C2=O)c1C ZINC000731150775 584922672 /nfs/dbraw/zinc/92/26/72/584922672.db2.gz FREMXRRGXLYGGV-UHFFFAOYSA-N -1 3 231.255 1.189 20 30 BDEDHM CON=C1C(=O)[N-]c2c1c(C)ccc2F ZINC000732712878 584940069 /nfs/dbraw/zinc/94/00/69/584940069.db2.gz RQBCGZTYWCJDSL-UHFFFAOYSA-N -1 3 208.192 1.437 20 30 BDEDHM [O-]c1ccc(CO)cc1C=NNc1cncnc1 ZINC000814926801 584945066 /nfs/dbraw/zinc/94/50/66/584945066.db2.gz KLAGRILYDNTTLF-UHFFFAOYSA-N -1 3 244.254 1.121 20 30 BDEDHM C#CCOc1ccccc1CN(C)[C@H](C)C(=O)[O-] ZINC000734850384 584968790 /nfs/dbraw/zinc/96/87/90/584968790.db2.gz HOPXPEJDMUTZCZ-LLVKDONJSA-N -1 3 247.294 1.604 20 30 BDEDHM CC(=NNC[C@@H](C)O)c1ccc(C)cc1[O-] ZINC000814964987 584971660 /nfs/dbraw/zinc/97/16/60/584971660.db2.gz GYCRPORKTYSZKX-SECBINFHSA-N -1 3 222.288 1.395 20 30 BDEDHM C=CCCSc1ccc(-c2nnn[n-]2)cn1 ZINC000735416466 584977347 /nfs/dbraw/zinc/97/73/47/584977347.db2.gz LALJVCVRLWXKEA-UHFFFAOYSA-N -1 3 233.300 1.930 20 30 BDEDHM C=CCCSc1ccc(-c2nn[n-]n2)cn1 ZINC000735416466 584977348 /nfs/dbraw/zinc/97/73/48/584977348.db2.gz LALJVCVRLWXKEA-UHFFFAOYSA-N -1 3 233.300 1.930 20 30 BDEDHM C[C@@H](C#N)Sc1ccccc1-c1nnn[n-]1 ZINC000735501990 584978510 /nfs/dbraw/zinc/97/85/10/584978510.db2.gz AZNUQVOMYAZHFQ-ZETCQYMHSA-N -1 3 231.284 1.871 20 30 BDEDHM C[C@@H](C#N)Sc1ccccc1-c1nn[n-]n1 ZINC000735501990 584978511 /nfs/dbraw/zinc/97/85/11/584978511.db2.gz AZNUQVOMYAZHFQ-ZETCQYMHSA-N -1 3 231.284 1.871 20 30 BDEDHM CC(C#N)C(=O)N[C@@H](CC(=O)[O-])c1ccccc1 ZINC000736200316 584991687 /nfs/dbraw/zinc/99/16/87/584991687.db2.gz BLFBWGPHYAENFH-ONGXEEELSA-N -1 3 246.266 1.478 20 30 BDEDHM CCOCCN[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000737176197 585026927 /nfs/dbraw/zinc/02/69/27/585026927.db2.gz CIBVYVXOIZUSRR-LBPRGKRZSA-N -1 3 248.282 1.310 20 30 BDEDHM C#CC[C@H](NCc1ccccc1[O-])C(=O)OC ZINC000839166519 585095275 /nfs/dbraw/zinc/09/52/75/585095275.db2.gz NJIXKWYBXRFXOZ-NSHDSACASA-N -1 3 233.267 1.047 20 30 BDEDHM Cc1ccc(C)c(C(=O)CCC(=O)N[O-])c1 ZINC000742824112 585131770 /nfs/dbraw/zinc/13/17/70/585131770.db2.gz OTOQOBAWFKYFGR-UHFFFAOYSA-N -1 3 221.256 1.772 20 30 BDEDHM CCOc1ccc(C(=O)CCC(=O)N[O-])cc1 ZINC000742823743 585131869 /nfs/dbraw/zinc/13/18/69/585131869.db2.gz DWSBTYWMAJBDKC-UHFFFAOYSA-N -1 3 237.255 1.554 20 30 BDEDHM [O-]c1ccccc1/C=N/Cc1nnnn1C1CC1 ZINC000743044947 585133534 /nfs/dbraw/zinc/13/35/34/585133534.db2.gz VCQCZSPAFKOJLG-NTUHNPAUSA-N -1 3 243.270 1.333 20 30 BDEDHM O=C1CN(N=C/C=C\c2ccccc2)C(=O)[N-]1 ZINC000744807205 585153389 /nfs/dbraw/zinc/15/33/89/585153389.db2.gz QMZLGBJINXNMMO-OMVDCTIOSA-N -1 3 229.239 1.237 20 30 BDEDHM C[C@H](C#N)OC(=O)c1ccc(F)cc1[O-] ZINC000750159969 585211564 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/nfs/dbraw/zinc/46/49/76/585464976.db2.gz BBOYZWPFJNATLL-ARHGCVOOSA-N -1 3 246.310 1.855 20 30 BDEDHM CCC(=Nn1cnnc1)c1ccc([O-])c(F)c1 ZINC000764639421 585469782 /nfs/dbraw/zinc/46/97/82/585469782.db2.gz GSTMJDCCFLQJJS-UHFFFAOYSA-N -1 3 234.234 1.785 20 30 BDEDHM CC(=N[N-]S(C)(=O)=O)c1cc(F)cc(F)c1 ZINC000764700850 585471156 /nfs/dbraw/zinc/47/11/56/585471156.db2.gz RWIHNLRFKWCZAH-UHFFFAOYSA-N -1 3 248.254 1.238 20 30 BDEDHM CC(=N[N-]S(C)(=O)=O)c1ccccc1F ZINC000764703651 585471435 /nfs/dbraw/zinc/47/14/35/585471435.db2.gz FBLVNRLPDMVSRX-UHFFFAOYSA-N -1 3 230.264 1.099 20 30 BDEDHM C#C[C@@H](C)N(C)C(=O)c1cc2c(cc1[O-])OCO2 ZINC000769645022 585560844 /nfs/dbraw/zinc/56/08/44/585560844.db2.gz QJVVTVNYGALMPI-MRVPVSSYSA-N -1 3 247.250 1.215 20 30 BDEDHM COCCON=C(C)c1sccc1[O-] ZINC000769790936 585563554 /nfs/dbraw/zinc/56/35/54/585563554.db2.gz OILHRSBDRXYTEF-UHFFFAOYSA-N -1 3 215.274 1.841 20 30 BDEDHM CSC=CC(=O)C(C#N)=C([O-])c1nccn1C ZINC000771635983 585598106 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/nfs/dbraw/zinc/56/41/18/591564118.db2.gz QOIYNOILMTXBGS-SECBINFHSA-N -1 3 241.718 1.991 20 30 BDEDHM N#CCCCC(=O)NCc1cncc([O-])c1 ZINC000886274836 592193085 /nfs/dbraw/zinc/19/30/85/592193085.db2.gz DHNWPOPMLKRBIC-UHFFFAOYSA-N -1 3 219.244 1.097 20 30 BDEDHM N#CCCN(CCCC(=O)[O-])CC1CC1 ZINC000389864824 597785566 /nfs/dbraw/zinc/78/55/66/597785566.db2.gz GCMAINAGMZYIDW-UHFFFAOYSA-N -1 3 210.277 1.477 20 30 BDEDHM C=CCCNc1ccc(-c2nn[n-]n2)cc1F ZINC000819739716 607332325 /nfs/dbraw/zinc/33/23/25/607332325.db2.gz DXDTYCCAVBULBA-UHFFFAOYSA-N -1 3 233.250 1.994 20 30 BDEDHM C=C(C)CNc1ccc(F)c(-c2nnn[n-]2)c1 ZINC000095129981 598602447 /nfs/dbraw/zinc/60/24/47/598602447.db2.gz DXIXUTAQQXDCNY-UHFFFAOYSA-N -1 3 233.250 1.994 20 30 BDEDHM C=C(C)CNc1ccc(F)c(-c2nn[n-]n2)c1 ZINC000095129981 598602448 /nfs/dbraw/zinc/60/24/48/598602448.db2.gz DXIXUTAQQXDCNY-UHFFFAOYSA-N -1 3 233.250 1.994 20 30 BDEDHM N#Cc1cc(CN2CCC[C@H]2C(=O)[O-])ccc1F ZINC000236433688 602236217 /nfs/dbraw/zinc/23/62/17/602236217.db2.gz GEUNMAZCUQVDQR-LBPRGKRZSA-N -1 3 248.257 1.746 20 30 BDEDHM CN(CC1CCN(CCCC#N)CC1)C(=O)[O-] ZINC000739664655 602385664 /nfs/dbraw/zinc/38/56/64/602385664.db2.gz JRYOLNZWEGXYRQ-UHFFFAOYSA-N -1 3 239.319 1.612 20 30 BDEDHM CC#CCN1CCC[C@H](C)[C@@H]1CNC(=O)[O-] ZINC000823521729 603725680 /nfs/dbraw/zinc/72/56/80/603725680.db2.gz HTDSKKKAZOPOEG-QWRGUYRKSA-N -1 3 224.304 1.378 20 30 BDEDHM N#CCCOc1ccc(-c2nnn[n-]2)cc1F ZINC000826381964 607874866 /nfs/dbraw/zinc/87/48/66/607874866.db2.gz HWMSCBHKEHPHSM-UHFFFAOYSA-N -1 3 233.206 1.298 20 30 BDEDHM N#CCCOc1ccc(-c2nn[n-]n2)cc1F ZINC000826381964 607874867 /nfs/dbraw/zinc/87/48/67/607874867.db2.gz HWMSCBHKEHPHSM-UHFFFAOYSA-N -1 3 233.206 1.298 20 30 BDEDHM C=C(C)CN(C)c1ccc(-c2nn[n-]n2)cc1 ZINC000095129949 609317569 /nfs/dbraw/zinc/31/75/69/609317569.db2.gz ZCTQGWNSQNTLKR-UHFFFAOYSA-N -1 3 229.287 1.879 20 30 BDEDHM C=C[C@H](C)Nc1nccc(C)c1-c1nnn[n-]1 ZINC000823882629 609572887 /nfs/dbraw/zinc/57/28/87/609572887.db2.gz APOUWHZUCXGXOY-QMMMGPOBSA-N -1 3 230.275 1.557 20 30 BDEDHM C=C[C@H](C)Nc1nccc(C)c1-c1nn[n-]n1 ZINC000823882629 609572889 /nfs/dbraw/zinc/57/28/89/609572889.db2.gz APOUWHZUCXGXOY-QMMMGPOBSA-N -1 3 230.275 1.557 20 30 BDEDHM Cc1cc(=O)[n-]c([C@H](C)N2CCC[C@@H](C#N)C2)n1 ZINC000932149132 635598895 /nfs/dbraw/zinc/59/88/95/635598895.db2.gz WOEFVVSHHYFCLB-QWRGUYRKSA-N -1 3 246.314 1.787 20 30 BDEDHM N#C[C@@H]1CCCN(C(=O)c2ccc(O)cc2[O-])C1 ZINC000236556385 635602689 /nfs/dbraw/zinc/60/26/89/635602689.db2.gz GWJSUTAXWHXCBJ-VIFPVBQESA-N -1 3 246.266 1.474 20 30 BDEDHM C#CCN(CC#C)C(=O)c1ccc(C)c(O)c1[O-] ZINC000179530508 632740607 /nfs/dbraw/zinc/74/06/07/632740607.db2.gz GXONTSLYWZEPDK-UHFFFAOYSA-N -1 3 243.262 1.115 20 30 BDEDHM CC(=NN[C@H](C)CO)c1ccc([O-])c(F)c1 ZINC000749820430 636118194 /nfs/dbraw/zinc/11/81/94/636118194.db2.gz DEOAMEULNGRMPI-SSDOTTSWSA-N -1 3 226.251 1.226 20 30 BDEDHM C[C@H](O)CN(C)N=Cc1cc(Cl)ccc1[O-] ZINC000841654687 634231483 /nfs/dbraw/zinc/23/14/83/634231483.db2.gz UQVIHKLDPQFGOH-QMMMGPOBSA-N -1 3 242.706 1.692 20 30 BDEDHM C[C@@H](O)CN(C)N=Cc1cc(Cl)ccc1[O-] ZINC000841654683 634231660 /nfs/dbraw/zinc/23/16/60/634231660.db2.gz UQVIHKLDPQFGOH-MRVPVSSYSA-N -1 3 242.706 1.692 20 30 BDEDHM CCCCN([O-])C(=O)[C@]1(OC)CCSC1 ZINC000904216204 637392787 /nfs/dbraw/zinc/39/27/87/637392787.db2.gz ZYSAKYUMCGYJFY-JTQLQIEISA-N -1 3 233.333 1.526 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1cc2c(cc1[O-])OCO2 ZINC000436582045 637396491 /nfs/dbraw/zinc/39/64/91/637396491.db2.gz GUKJZNRXCVGGCI-SSDOTTSWSA-N -1 3 235.239 1.425 20 30 BDEDHM C#CCCCCCCOC(=O)c1cnn[n-]1 ZINC000909312708 639205411 /nfs/dbraw/zinc/20/54/11/639205411.db2.gz WCXGITMUGJXAJT-UHFFFAOYSA-N -1 3 221.260 1.545 20 30 BDEDHM C#CCCCCCCOC(=O)c1c[n-]nn1 ZINC000909312708 639205417 /nfs/dbraw/zinc/20/54/17/639205417.db2.gz WCXGITMUGJXAJT-UHFFFAOYSA-N -1 3 221.260 1.545 20 30 BDEDHM [O-]c1ccc(C=NOC[C@H]2CCOC2)nc1 ZINC000788033577 641787692 /nfs/dbraw/zinc/78/76/92/641787692.db2.gz JICZKBQVCCVAJS-VIFPVBQESA-N -1 3 222.244 1.174 20 30 BDEDHM C=CCn1c(S[C@@H](CC)CO)n[n-]c1=O ZINC000917211285 642030718 /nfs/dbraw/zinc/03/07/18/642030718.db2.gz ZGKCSDPFMXWXOQ-ZETCQYMHSA-N -1 3 229.305 1.033 20 30 BDEDHM C=C(Cl)CN1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000307489621 642387532 /nfs/dbraw/zinc/38/75/32/642387532.db2.gz FFQDEEXJOQAGKY-CBAPKCEASA-N -1 3 217.696 1.782 20 30 BDEDHM C#CCN(Cc1nc(CC)cc(=O)[n-]1)C(C)(C)C ZINC000932463689 643271138 /nfs/dbraw/zinc/27/11/38/643271138.db2.gz LKGKMBVYYZFYJB-UHFFFAOYSA-N -1 3 247.342 1.978 20 30 BDEDHM C=CCN(CCC(F)(F)F)CC(=O)[O-] ZINC000086138726 643924296 /nfs/dbraw/zinc/92/42/96/643924296.db2.gz RLGICFNUEZYVDY-UHFFFAOYSA-N -1 3 211.183 1.511 20 30 BDEDHM N#Cc1cc([O-])cc(C(=O)OC[C@H]2CCOC2)c1 ZINC000811185694 644910718 /nfs/dbraw/zinc/91/07/18/644910718.db2.gz RURRGXSJKUADMH-VIFPVBQESA-N -1 3 247.250 1.457 20 30 BDEDHM C=CCOC(=O)Cc1cccc(-c2nnn[n-]2)c1 ZINC000819750265 645014501 /nfs/dbraw/zinc/01/45/01/645014501.db2.gz BSFUGDHEAGVBLT-UHFFFAOYSA-N -1 3 244.254 1.138 20 30 BDEDHM C=CCOC(=O)Cc1cccc(-c2nn[n-]n2)c1 ZINC000819750265 645014505 /nfs/dbraw/zinc/01/45/05/645014505.db2.gz BSFUGDHEAGVBLT-UHFFFAOYSA-N -1 3 244.254 1.138 20 30 BDEDHM C#CCCCS(=O)(=O)[N-][C@@H](CC)C(F)F ZINC000831729663 645130644 /nfs/dbraw/zinc/13/06/44/645130644.db2.gz YTUWJADLZMULBW-QMMMGPOBSA-N -1 3 239.287 1.363 20 30 BDEDHM N#C[C@@]1(C(=O)Nc2ncccc2[O-])CCCOC1 ZINC000867342383 645312232 /nfs/dbraw/zinc/31/22/32/645312232.db2.gz RYJVDCICKONOQE-LBPRGKRZSA-N -1 3 247.254 1.046 20 30 BDEDHM N#CCC1CN(C(=O)c2cccc(O)c2[O-])C1 ZINC000855473642 645524306 /nfs/dbraw/zinc/52/43/06/645524306.db2.gz LFOJQLBJAOWXCH-UHFFFAOYSA-N -1 3 232.239 1.083 20 30 BDEDHM C=CC[C@H](C)N1CCO[C@@H](CC(=O)[O-])C1 ZINC000715042778 712504857 /nfs/dbraw/zinc/50/48/57/712504857.db2.gz GKLSRLSHGXSGAG-UWVGGRQHSA-N -1 3 213.277 1.127 20 30 BDEDHM C=C(C)C[N-]S(=O)(=O)c1cnc(OC)s1 ZINC000389674633 711086867 /nfs/dbraw/zinc/08/68/67/711086867.db2.gz CALHBARDKPNPRE-UHFFFAOYSA-N -1 3 248.329 1.006 20 30 BDEDHM C#CCO[N-]C(=O)CCOc1ccc(C)cc1C ZINC000700581234 711998480 /nfs/dbraw/zinc/99/84/80/711998480.db2.gz IBFSDWMXOYQBEY-UHFFFAOYSA-N -1 3 247.294 1.753 20 30 BDEDHM C#CCC[C@@H](C)OC(=O)c1c[n-]c(C(=O)OC)c1 ZINC000839042588 712402256 /nfs/dbraw/zinc/40/22/56/712402256.db2.gz XUKRNIFPPPJZPT-SECBINFHSA-N -1 3 249.266 1.760 20 30 BDEDHM C=CCO[N-]C(=O)Cc1ccc(F)cc1 ZINC001140875931 960658981 /nfs/dbraw/zinc/65/89/81/960658981.db2.gz IHQZFLMPEUOIII-UHFFFAOYSA-N -1 3 209.220 1.602 20 30 BDEDHM COC(C)(C)C(=O)Nc1ccc([O-])c(C#N)c1 ZINC001143324817 962026481 /nfs/dbraw/zinc/02/64/81/962026481.db2.gz NHIBMPBVVXMUKT-UHFFFAOYSA-N -1 3 234.255 1.627 20 30 BDEDHM C=C[C@H](C(=O)[O-])N(C)Cc1cccnc1 ZINC000301050910 963060505 /nfs/dbraw/zinc/06/05/05/963060505.db2.gz SVWUZAHENVDBCD-SNVBAGLBSA-N -1 3 206.245 1.153 20 30 BDEDHM C=CCCCNCc1ncc(C(=O)[O-])s1 ZINC000308888672 963315401 /nfs/dbraw/zinc/31/54/01/963315401.db2.gz GYLHQRZPYMSJDH-UHFFFAOYSA-N -1 3 226.301 1.897 20 30 BDEDHM C=C[C@H](Oc1cccc([O-])c1F)C(=O)OC ZINC001233870406 965597405 /nfs/dbraw/zinc/59/74/05/965597405.db2.gz CIHAUXPKWUXTLW-QMMMGPOBSA-N -1 3 226.203 1.638 20 30 BDEDHM Cc1ncc(C#N)c(-c2cncc([O-])c2)n1 ZINC001236575220 979643577 /nfs/dbraw/zinc/64/35/77/979643577.db2.gz IVRRTIDTSJOVHH-UHFFFAOYSA-N -1 3 212.212 1.424 20 30 BDEDHM N#C[C@H]1CN(Cc2occc2[S-])CCO1 ZINC001237181214 979833437 /nfs/dbraw/zinc/83/34/37/979833437.db2.gz FRUSUTJXZDVCQO-QMMMGPOBSA-N -1 3 224.285 1.293 20 30 BDEDHM N#CCOc1ccc(-c2nn[n-]n2)cc1Cl ZINC001606350148 979999166 /nfs/dbraw/zinc/99/91/66/979999166.db2.gz QXJSUGFAOYTEES-UHFFFAOYSA-N -1 3 235.634 1.422 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H](O)C(C)(C)CC ZINC001184326862 980026410 /nfs/dbraw/zinc/02/64/10/980026410.db2.gz SLVWDPRTEOKLOR-SECBINFHSA-N -1 3 217.309 1.801 20 30 BDEDHM N#CC1([N-]S(=O)(=O)c2ccco2)CCC1 ZINC001186806060 980441796 /nfs/dbraw/zinc/44/17/96/980441796.db2.gz GHMPAFUTCSQPSL-UHFFFAOYSA-N -1 3 226.257 1.004 20 30 BDEDHM C#CCN(CC(=O)[O-])CC1CCC(C#N)CC1 ZINC001588424304 982194446 /nfs/dbraw/zinc/19/44/46/982194446.db2.gz NSHXIBAOECTKSW-UHFFFAOYSA-N -1 3 234.299 1.336 20 30 BDEDHM C=C(C)COc1ccccc1-c1nnn[n-]1 ZINC000095130925 944609992 /nfs/dbraw/zinc/60/99/92/944609992.db2.gz TXJJESSXHSKICM-UHFFFAOYSA-N -1 3 216.244 1.822 20 30 BDEDHM C=C(C)COc1ccccc1-c1nn[n-]n1 ZINC000095130925 944609994 /nfs/dbraw/zinc/60/99/94/944609994.db2.gz TXJJESSXHSKICM-UHFFFAOYSA-N -1 3 216.244 1.822 20 30 BDEDHM C#CCCNC(=O)c1c([O-])cccc1OC ZINC000404961673 971188632 /nfs/dbraw/zinc/18/86/32/971188632.db2.gz VOAUQLUJRYILQZ-UHFFFAOYSA-N -1 3 219.240 1.154 20 30 BDEDHM C#CC[C@@H](CC)Oc1nccc([O-])c1[N+](=O)[O-] ZINC001225667234 974635263 /nfs/dbraw/zinc/63/52/63/974635263.db2.gz QCQLHPUITGOFIY-MRVPVSSYSA-N -1 3 236.227 1.876 20 30 BDEDHM C=CCC[C@H](CO)Nc1cc(=O)[n-]c(C)n1 ZINC000316026900 972259321 /nfs/dbraw/zinc/25/93/21/972259321.db2.gz JRARSCDMPBZNKH-SECBINFHSA-N -1 3 223.276 1.230 20 30 BDEDHM C#C[C@@H]1CCCN(C(=O)c2ccc(O)cc2[O-])C1 ZINC000692285808 958083811 /nfs/dbraw/zinc/08/38/11/958083811.db2.gz ACYUJSURIULPLD-SNVBAGLBSA-N -1 3 245.278 1.583 20 30 BDEDHM C=C(CC)C(=O)N1CC[C@H](c2cc(=O)[nH][n-]2)C1 ZINC001348757938 958539318 /nfs/dbraw/zinc/53/93/18/958539318.db2.gz LFHMFAZKEMIODW-VIFPVBQESA-N -1 3 235.287 1.397 20 30 BDEDHM N#Cc1ncn(-c2cc(F)c([O-])c(F)c2)c1N ZINC001213373656 959090082 /nfs/dbraw/zinc/09/00/82/959090082.db2.gz QLXVIBMYSVYTQL-UHFFFAOYSA-N -1 3 236.181 1.310 20 30 BDEDHM CCC(F)(F)C(=O)[N-][C@@](C)(C#N)CC ZINC000692387154 959157925 /nfs/dbraw/zinc/15/79/25/959157925.db2.gz HIYVTAJDWHIJPS-MRVPVSSYSA-N -1 3 204.220 1.840 20 30 BDEDHM Cc1nc(N2CCC(C#N)CC2)cc(=O)[n-]1 ZINC000693995374 959666712 /nfs/dbraw/zinc/66/67/12/959666712.db2.gz VXEVLDKPGLHBCM-UHFFFAOYSA-N -1 3 218.260 1.231 20 30 BDEDHM C#C[C@@H](CC)NCc1cc(C(=O)[O-])cs1 ZINC000229899207 960100523 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/nfs/dbraw/zinc/47/84/56/965478456.db2.gz CETWGOFKLRMSQV-UHFFFAOYSA-N -1 3 242.286 1.972 20 30 BDEDHM N#CCCCCNc1ccccc1-c1nn[n-]n1 ZINC001168430393 965478465 /nfs/dbraw/zinc/47/84/65/965478465.db2.gz CETWGOFKLRMSQV-UHFFFAOYSA-N -1 3 242.286 1.972 20 30 BDEDHM Cc1cnc(Nc2cnc(C)[n-]c2=O)c(C#N)c1 ZINC001162298815 967789780 /nfs/dbraw/zinc/78/97/80/967789780.db2.gz WTRXVURMGMHKNQ-SNVBAGLBSA-N -1 3 241.254 1.072 20 30 BDEDHM CCC(F)(F)C(=O)[N-][C@H](C#N)C1CC1 ZINC000701321598 967811828 /nfs/dbraw/zinc/81/18/28/967811828.db2.gz CNCFAQHZINAKHI-SSDOTTSWSA-N -1 3 202.204 1.450 20 30 BDEDHM C=C[C@@](C)(O)CNCC(=O)c1ccc([O-])cc1 ZINC001252584680 968838848 /nfs/dbraw/zinc/83/88/48/968838848.db2.gz DCTCKACXBNIDAS-CYBMUJFWSA-N -1 3 235.283 1.102 20 30 BDEDHM C=CCC[C@@H](O)CNc1ncc(F)cc1[O-] ZINC001252592351 968851442 /nfs/dbraw/zinc/85/14/42/968851442.db2.gz RDLGTDXXEIWGFZ-SECBINFHSA-N -1 3 226.251 1.665 20 30 BDEDHM C=C(C)CN(C)C(=O)c1ccc(O)cc1[O-] ZINC000180392617 968950655 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20 30 BDEDHM C=CCN(C)C(=O)CCc1c(C)nc[n-]c1=O ZINC001338468983 978688353 /nfs/dbraw/zinc/68/83/53/978688353.db2.gz TUZITFWOPQHBIH-UHFFFAOYSA-N -1 3 235.287 1.068 20 30 BDEDHM N#Cc1ccc(CNC2CC(CC(=O)[O-])C2)nc1 ZINC001601102089 978776056 /nfs/dbraw/zinc/77/60/56/978776056.db2.gz ZESQSMJEIGQTCB-UHFFFAOYSA-N -1 3 245.282 1.296 20 30 BDEDHM C#C[C@@H](C)NCc1cc(C(=O)[O-])c2n1CCCC2 ZINC001602670913 979157201 /nfs/dbraw/zinc/15/72/01/979157201.db2.gz LMSYQIWYLCDKQM-SNVBAGLBSA-N -1 3 246.310 1.634 20 30 BDEDHM C#CCN(C)c1cc(F)ccc1-c1nnn[n-]1 ZINC001602716972 979194278 /nfs/dbraw/zinc/19/42/78/979194278.db2.gz XBCLTHBULSYOMB-UHFFFAOYSA-N -1 3 231.234 1.075 20 30 BDEDHM C#CCN(C)c1cc(F)ccc1-c1nn[n-]n1 ZINC001602716972 979194287 /nfs/dbraw/zinc/19/42/87/979194287.db2.gz XBCLTHBULSYOMB-UHFFFAOYSA-N -1 3 231.234 1.075 20 30 BDEDHM C(=NOCc1cc(-c2nnn[n-]2)ccn1)C1CC1 ZINC001602746214 979209812 /nfs/dbraw/zinc/20/98/12/979209812.db2.gz JVTJVESJVFHQEZ-UHFFFAOYSA-N -1 3 244.258 1.174 20 30 BDEDHM C(=NOCc1cc(-c2nn[n-]n2)ccn1)C1CC1 ZINC001602746214 979209821 /nfs/dbraw/zinc/20/98/21/979209821.db2.gz JVTJVESJVFHQEZ-UHFFFAOYSA-N -1 3 244.258 1.174 20 30 BDEDHM C=C(C)CN(C)c1cc(C)c(-c2nnn[n-]2)cn1 ZINC001602758701 979221579 /nfs/dbraw/zinc/22/15/79/979221579.db2.gz OANLGTVAIGQFSX-UHFFFAOYSA-N -1 3 244.302 1.582 20 30 BDEDHM C=C(C)CN(C)c1cc(C)c(-c2nn[n-]n2)cn1 ZINC001602758701 979221585 /nfs/dbraw/zinc/22/15/85/979221585.db2.gz OANLGTVAIGQFSX-UHFFFAOYSA-N -1 3 244.302 1.582 20 30 BDEDHM C=C[C@@H](N[C@H](c1ccccn1)C1CC1)C(=O)[O-] ZINC001602817293 979264126 /nfs/dbraw/zinc/26/41/26/979264126.db2.gz WDQSFPHKNXUZKF-PWSUYJOCSA-N -1 3 232.283 1.762 20 30 BDEDHM C[C@H](C#N)CNc1cc(F)ccc1-c1nnn[n-]1 ZINC001602988645 979357379 /nfs/dbraw/zinc/35/73/79/979357379.db2.gz IWRLYRAHESIFTH-SSDOTTSWSA-N -1 3 246.249 1.577 20 30 BDEDHM C[C@H](C#N)CNc1cc(F)ccc1-c1nn[n-]n1 ZINC001602988645 979357383 /nfs/dbraw/zinc/35/73/83/979357383.db2.gz IWRLYRAHESIFTH-SSDOTTSWSA-N -1 3 246.249 1.577 20 30 BDEDHM C[C@@](CC(=O)[O-])(NCCCC#N)c1cccnc1 ZINC001604087884 979568916 /nfs/dbraw/zinc/56/89/16/979568916.db2.gz KBMQSZRUTPLHGV-ZDUSSCGKSA-N -1 3 247.298 1.665 20 30 BDEDHM C[C@](CCF)(NCC1(C#N)CC1)C(=O)[O-] ZINC001604139468 979583191 /nfs/dbraw/zinc/58/31/91/979583191.db2.gz MLKQNQXGOBUJOM-SECBINFHSA-N -1 3 214.240 1.083 20 30 BDEDHM N#Cc1c(F)ccnc1-c1cncc([O-])c1 ZINC001236573509 979638093 /nfs/dbraw/zinc/63/80/93/979638093.db2.gz HANIIDREMFDRQD-UHFFFAOYSA-N -1 3 215.187 1.860 20 30 BDEDHM N#C[C@@H]1CN(Cc2ccc(F)c([O-])c2)CCO1 ZINC001236710225 979701667 /nfs/dbraw/zinc/70/16/67/979701667.db2.gz LEKRBOZKMZBUJL-SNVBAGLBSA-N -1 3 236.246 1.256 20 30 BDEDHM C#CC[C@H](C)OC(=O)c1c[n-]c(C(=O)OC)c1 ZINC001342611506 979840358 /nfs/dbraw/zinc/84/03/58/979840358.db2.gz SFEQTMIKWLOUQJ-QMMMGPOBSA-N -1 3 235.239 1.370 20 30 BDEDHM Cc1cc(-c2nnn[n-]2)cc(N[C@H](C)CC#N)n1 ZINC001605529689 979886624 /nfs/dbraw/zinc/88/66/24/979886624.db2.gz MSMVIDPTXOAQGM-SSDOTTSWSA-N -1 3 243.274 1.284 20 30 BDEDHM Cc1cc(-c2nn[n-]n2)cc(N[C@H](C)CC#N)n1 ZINC001605529689 979886631 /nfs/dbraw/zinc/88/66/31/979886631.db2.gz MSMVIDPTXOAQGM-SSDOTTSWSA-N -1 3 243.274 1.284 20 30 BDEDHM N#CCOc1ccc(-c2nnn[n-]2)cc1Cl ZINC001606350148 979999156 /nfs/dbraw/zinc/99/91/56/979999156.db2.gz QXJSUGFAOYTEES-UHFFFAOYSA-N -1 3 235.634 1.422 20 30 BDEDHM Cc1noc([N-]C(=O)C(=O)CC(C)C)c1C#N ZINC001184323728 980024016 /nfs/dbraw/zinc/02/40/16/980024016.db2.gz DGALQZPFWYJILY-UHFFFAOYSA-N -1 3 235.243 1.408 20 30 BDEDHM CC[C@@H](NCC#C[C@@H]1CCCCO1)C(=O)[O-] ZINC001595284481 980357841 /nfs/dbraw/zinc/35/78/41/980357841.db2.gz WLOCKTWHMASTOC-WDEREUQCSA-N -1 3 225.288 1.012 20 30 BDEDHM Cc1[nH]ncc1C(=O)Nc1ccc(C#N)cc1[O-] ZINC001188058981 980583045 /nfs/dbraw/zinc/58/30/45/980583045.db2.gz SNWHYLXHHPBOIA-UHFFFAOYSA-N -1 3 242.238 1.548 20 30 BDEDHM N=C(c1ccccc1N)N([O-])C(=O)c1ccc[nH]1 ZINC001188574226 980666849 /nfs/dbraw/zinc/66/68/49/980666849.db2.gz QDQWJHAWVDOWCP-UHFFFAOYSA-N -1 3 244.254 1.454 20 30 BDEDHM N#Cc1cnoc1[N-]C(=O)Nc1nccs1 ZINC001189344325 980777107 /nfs/dbraw/zinc/77/71/07/980777107.db2.gz NKQHJNGXFPLABX-UHFFFAOYSA-N -1 3 235.228 1.647 20 30 BDEDHM N#Cc1cc([N-]S(=O)(=O)CCCF)cs1 ZINC001189874823 980827148 /nfs/dbraw/zinc/82/71/48/980827148.db2.gz XNELPCKOSHTCRM-UHFFFAOYSA-N -1 3 248.304 1.721 20 30 BDEDHM C[C@H](C#N)S(=O)(=O)[N-]c1ccccc1 ZINC000083917922 980829970 /nfs/dbraw/zinc/82/99/70/980829970.db2.gz JHCOVIVYUIVSOF-MRVPVSSYSA-N -1 3 210.258 1.340 20 30 BDEDHM CCC[N-]S(=O)(=O)c1cc(C#N)ccc1F ZINC001190608017 980896769 /nfs/dbraw/zinc/89/67/69/980896769.db2.gz IILBCYCWSTZZHV-UHFFFAOYSA-N -1 3 242.275 1.386 20 30 BDEDHM C[C@@H](C#N)c1ccc([N-]S(=O)(=O)CC#N)cc1 ZINC001192978805 981221692 /nfs/dbraw/zinc/22/16/92/981221692.db2.gz HJZFSDSJUYFORE-VIFPVBQESA-N -1 3 249.295 1.579 20 30 BDEDHM C#Cc1cc([N-]S(=O)(=O)CC#N)ccc1F ZINC001192978747 981222741 /nfs/dbraw/zinc/22/27/41/981222741.db2.gz DDZIZGHDDGVPBR-UHFFFAOYSA-N -1 3 238.243 1.072 20 30 BDEDHM Cc1nc(C#N)c([N-]C(=O)c2ncc(C)cn2)o1 ZINC001194064485 981539738 /nfs/dbraw/zinc/53/97/38/981539738.db2.gz VOYDIVBMTNPITR-UHFFFAOYSA-N -1 3 243.226 1.205 20 30 BDEDHM C#C[C@@H](CC)Nc1cc(F)ccc1-c1nnn[n-]1 ZINC001588327133 982136133 /nfs/dbraw/zinc/13/61/33/982136133.db2.gz CGYDMUMRTWEFFA-VIFPVBQESA-N -1 3 245.261 1.830 20 30 BDEDHM C#C[C@@H](CC)Nc1cc(F)ccc1-c1nn[n-]n1 ZINC001588327133 982136138 /nfs/dbraw/zinc/13/61/38/982136138.db2.gz CGYDMUMRTWEFFA-VIFPVBQESA-N -1 3 245.261 1.830 20 30 BDEDHM C=C(C)CCNc1ccc(-c2nnn[n-]2)nc1 ZINC001588424486 982193635 /nfs/dbraw/zinc/19/36/35/982193635.db2.gz KNUGATRLTKFDQH-UHFFFAOYSA-N -1 3 230.275 1.640 20 30 BDEDHM C=C(C)CCNc1ccc(-c2nn[n-]n2)nc1 ZINC001588424486 982193650 /nfs/dbraw/zinc/19/36/50/982193650.db2.gz KNUGATRLTKFDQH-UHFFFAOYSA-N -1 3 230.275 1.640 20 30 BDEDHM C=CCCN(C)c1ccc(-c2nnn[n-]2)cn1 ZINC001588603852 982345832 /nfs/dbraw/zinc/34/58/32/982345832.db2.gz YHIAUTGALZKDMJ-UHFFFAOYSA-N -1 3 230.275 1.274 20 30 BDEDHM C=CCCN(C)c1ccc(-c2nn[n-]n2)cn1 ZINC001588603852 982345844 /nfs/dbraw/zinc/34/58/44/982345844.db2.gz YHIAUTGALZKDMJ-UHFFFAOYSA-N -1 3 230.275 1.274 20 30 BDEDHM CC(=NOC(C)C)c1cc(-c2nnn[n-]2)ccn1 ZINC001588781657 982477591 /nfs/dbraw/zinc/47/75/91/982477591.db2.gz IIOLTAGSWLSADF-UHFFFAOYSA-N -1 3 246.274 1.411 20 30 BDEDHM CC(=NOC(C)C)c1cc(-c2nn[n-]n2)ccn1 ZINC001588781657 982477611 /nfs/dbraw/zinc/47/76/11/982477611.db2.gz IIOLTAGSWLSADF-UHFFFAOYSA-N -1 3 246.274 1.411 20 30 BDEDHM N#Cc1cc(-c2ccc(-c3nnn[n-]3)cc2)ccn1 ZINC001241442729 982594840 /nfs/dbraw/zinc/59/48/40/982594840.db2.gz FJNUCQWTEDIDMK-UHFFFAOYSA-N -1 3 248.249 1.800 20 30 BDEDHM N#Cc1cc(-c2ccc(-c3nn[n-]n3)cc2)ccn1 ZINC001241442729 982594847 /nfs/dbraw/zinc/59/48/47/982594847.db2.gz FJNUCQWTEDIDMK-UHFFFAOYSA-N -1 3 248.249 1.800 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)CCc1cc(C)n[nH]1 ZINC001300213227 982731180 /nfs/dbraw/zinc/73/11/80/982731180.db2.gz MJMFQXXDXRTXGX-VIFPVBQESA-N -1 3 223.276 1.273 20 30 BDEDHM C=CC[C@H](C)NC(=O)CCc1c(C)nc[n-]c1=O ZINC001251902130 982988979 /nfs/dbraw/zinc/98/89/79/982988979.db2.gz CTNHOZFUCLVINV-VIFPVBQESA-N -1 3 249.314 1.504 20 30 BDEDHM C=CCO[N-]C(=O)C[C@H](C)c1cnn(C)c1 ZINC001449650441 984841203 /nfs/dbraw/zinc/84/12/03/984841203.db2.gz AQBDQGDVOQCVSY-VIFPVBQESA-N -1 3 223.276 1.148 20 30 BDEDHM C=C1CN(c2cc[n-]c(=O)c2[N+](=O)[O-])C1 ZINC001458481036 985317007 /nfs/dbraw/zinc/31/70/07/985317007.db2.gz JKHHGXNPGBLLMV-UHFFFAOYSA-N -1 3 207.189 1.072 20 30 BDEDHM N#Cc1ccc(-c2ccc(=S)[n-]n2)c(N)c1 ZINC001244089768 985788422 /nfs/dbraw/zinc/78/84/22/985788422.db2.gz WILKBPFSNWXLTM-UHFFFAOYSA-N -1 3 228.280 1.886 20 30 BDEDHM N#Cc1ccc(-c2cncc(-c3nnn[n-]3)c2)cc1 ZINC001245496292 986875796 /nfs/dbraw/zinc/87/57/96/986875796.db2.gz RSWANRDYDFHXOF-UHFFFAOYSA-N -1 3 248.249 1.800 20 30 BDEDHM N#Cc1ccc(-c2cncc(-c3nn[n-]n3)c2)cc1 ZINC001245496292 986875798 /nfs/dbraw/zinc/87/57/98/986875798.db2.gz RSWANRDYDFHXOF-UHFFFAOYSA-N -1 3 248.249 1.800 20 30 BDEDHM C=CCONC(=O)c1ccc(C)cc1[O-] ZINC001468107136 986884372 /nfs/dbraw/zinc/88/43/72/986884372.db2.gz DMYHWELZGMJUMO-UHFFFAOYSA-N -1 3 207.229 1.548 20 30 BDEDHM C=C[C@@H](C)ONC(=O)c1ccc(O)cc1[O-] ZINC001469734100 986997355 /nfs/dbraw/zinc/99/73/55/986997355.db2.gz ZQCNPFQCXFQMCZ-SSDOTTSWSA-N -1 3 223.228 1.334 20 30 BDEDHM CCCCCCN([O-])C(=O)C#CCOC ZINC001472621121 987260761 /nfs/dbraw/zinc/26/07/61/987260761.db2.gz IDORMZNNBIEMLQ-UHFFFAOYSA-N -1 3 213.277 1.434 20 30 BDEDHM C=CCCCC(=O)N1CCc2nc[n-]c(=O)c2C1 ZINC001116875446 987741925 /nfs/dbraw/zinc/74/19/25/987741925.db2.gz HFDJOWOCMUPCBK-UHFFFAOYSA-N -1 3 247.298 1.423 20 30 BDEDHM C=CC[C@@H](N[C@@H](C)c1ccn(C)n1)C(=O)[O-] ZINC001602842065 989239788 /nfs/dbraw/zinc/23/97/88/989239788.db2.gz KLDVWNSZNUCNCO-WCBMZHEXSA-N -1 3 223.276 1.100 20 30 BDEDHM CC(C)O[N-]C(=O)Cc1cccc(C#N)c1 ZINC001326572367 989610290 /nfs/dbraw/zinc/61/02/90/989610290.db2.gz FABNAQXFYAMYQU-UHFFFAOYSA-N -1 3 218.256 1.557 20 30 BDEDHM C#CC[C@H](CCOC)Nc1nc(C)cc(=O)[n-]1 ZINC001120951431 989983268 /nfs/dbraw/zinc/98/32/68/989983268.db2.gz OFPGSVWZZDFFLN-SNVBAGLBSA-N -1 3 235.287 1.331 20 30 BDEDHM C=C(C)CO[N-]C(=O)CC[C@H](O)CCCC ZINC001557328933 990886680 /nfs/dbraw/zinc/88/66/80/990886680.db2.gz AEKNNEPHFKWNKO-LLVKDONJSA-N -1 3 229.320 1.942 20 30 BDEDHM C=CCCONC(=O)c1cccc2n[n-]nc21 ZINC001557717145 990908301 /nfs/dbraw/zinc/90/83/01/990908301.db2.gz FJUBGZOZHOLBCG-UHFFFAOYSA-N -1 3 232.243 1.195 20 30 BDEDHM N#Cc1cnnc(NCc2ccc([O-])c(F)c2)c1 ZINC001559114257 991034768 /nfs/dbraw/zinc/03/47/68/991034768.db2.gz NOSDUNDJCRNBNI-UHFFFAOYSA-N -1 3 244.229 1.805 20 30 BDEDHM N#C[C@@H]1CCN(Cc2cc(F)ccc2[O-])C1 ZINC001140055170 991510258 /nfs/dbraw/zinc/51/02/58/991510258.db2.gz MYDWFZKBUMUINV-VIFPVBQESA-N -1 3 220.247 1.877 20 30 BDEDHM C[C@@]1(C#N)CCN(Cc2ccncc2[O-])C1 ZINC001140282361 991606080 /nfs/dbraw/zinc/60/60/80/991606080.db2.gz VJTDBBLZMCHSHP-LBPRGKRZSA-N -1 3 217.272 1.523 20 30 BDEDHM C=CCS(=O)(=O)[N-]c1ncccc1N(C)C ZINC001259923712 992026567 /nfs/dbraw/zinc/02/65/67/992026567.db2.gz XTNJUBNADCBCCW-UHFFFAOYSA-N -1 3 241.316 1.075 20 30 BDEDHM C=CCS(=O)(=O)[N-]c1cccc2c1OCC2 ZINC001259929961 992030972 /nfs/dbraw/zinc/03/09/72/992030972.db2.gz BGCZIAPDIAOVDD-UHFFFAOYSA-N -1 3 239.296 1.549 20 30 BDEDHM C[C@H](CCNCC#N)NC(=O)c1ccccc1[O-] ZINC001568606693 992198517 /nfs/dbraw/zinc/19/85/17/992198517.db2.gz XYYNUCXCYSMSJY-SNVBAGLBSA-N -1 3 247.298 1.014 20 30 BDEDHM O=C(C#Cc1cccs1)[N-]OC/C=C/Cl ZINC001298869714 994962277 /nfs/dbraw/zinc/96/22/77/994962277.db2.gz QAWRVGOGPYMKJB-QHHAFSJGSA-N -1 3 241.699 1.900 20 30 BDEDHM C[C@@H]1[C@@H](C(=O)[O-])CCN1Cc1cccc(C#N)n1 ZINC001594166977 998639938 /nfs/dbraw/zinc/63/99/38/998639938.db2.gz HNNKZLSILRRCNP-SKDRFNHKSA-N -1 3 245.282 1.248 20 30 BDEDHM Cc1ccc(C(=O)N(C)CC#N)c([O-])c1 ZINC000045049231 178376256 /nfs/dbraw/zinc/37/62/56/178376256.db2.gz NVMAFTUYKKMNFM-UHFFFAOYSA-N -1 3 204.229 1.296 20 30 BDEDHM CC#CCNC(=O)c1cc([O-])ccc1Cl ZINC000232473107 136270925 /nfs/dbraw/zinc/27/09/25/136270925.db2.gz BPCCIVFKWXBGFC-UHFFFAOYSA-N -1 3 223.659 1.799 20 30 BDEDHM C=CC[C@@H]1CCCN(C(=O)c2cc(=O)[n-]cn2)C1 ZINC000628062469 343129281 /nfs/dbraw/zinc/12/92/81/343129281.db2.gz HDSAPQUCQQVGOV-SNVBAGLBSA-N -1 3 247.298 1.611 20 30 BDEDHM CC1(C)C[C@@]1(C#N)NC(=O)c1ccc(O)cc1[O-] ZINC000291476793 136288515 /nfs/dbraw/zinc/28/85/15/136288515.db2.gz RCEDOGQFAIPCKX-ZDUSSCGKSA-N -1 3 246.266 1.520 20 30 BDEDHM Cc1cccc(C(=O)N[C@@H](C)C#N)c1[O-] ZINC000040350229 136292216 /nfs/dbraw/zinc/29/22/16/136292216.db2.gz QEHCEAFIPCDPNI-QMMMGPOBSA-N -1 3 204.229 1.343 20 30 BDEDHM N#CC1(NC(=O)c2cccc(O)c2[O-])CCC1 ZINC000275026252 136285382 /nfs/dbraw/zinc/28/53/82/136285382.db2.gz SRAJWGMIMNBHNE-UHFFFAOYSA-N -1 3 232.239 1.274 20 30 BDEDHM Cc1cccc(S(=O)(=O)[N-]CCF)c1C#N ZINC000215546504 343361970 /nfs/dbraw/zinc/36/19/70/343361970.db2.gz GTMJZDZPNPGLBT-UHFFFAOYSA-N -1 3 242.275 1.115 20 30 BDEDHM C[C@H](C#N)C(=O)N1CCCc2cccc([O-])c21 ZINC000335834332 136353132 /nfs/dbraw/zinc/35/31/32/136353132.db2.gz INMZFKVSACTEDY-SECBINFHSA-N -1 3 230.267 1.831 20 30 BDEDHM C=C[C@@H]1OCC[C@H]1C(=O)Nc1ccccc1[O-] ZINC000584153101 343766151 /nfs/dbraw/zinc/76/61/51/343766151.db2.gz IDJPDZPEXXJQEB-SKDRFNHKSA-N -1 3 233.267 1.922 20 30 BDEDHM C=CCCCC[N-]S(=O)(=O)c1conc1C ZINC000632226718 343939503 /nfs/dbraw/zinc/93/95/03/343939503.db2.gz DJVWDQGCLCXOIH-UHFFFAOYSA-N -1 3 244.316 1.618 20 30 BDEDHM C[C@H]1C[C@]1(C#N)c1nc(-c2cc(=O)[n-]cn2)no1 ZINC000351369928 344749970 /nfs/dbraw/zinc/74/99/70/344749970.db2.gz LZZXTRSTQRRWJA-UPONEAKYSA-N -1 3 243.226 1.033 20 30 BDEDHM N#C[C@@H]1CC[C@H](SCCc2nnn[n-]2)C1 ZINC000603341861 349919019 /nfs/dbraw/zinc/91/90/19/349919019.db2.gz SGPQZQRHBXNEIS-SFYZADRCSA-N -1 3 223.305 1.168 20 30 BDEDHM N#C[C@@H]1CC[C@H](SCCc2nn[n-]n2)C1 ZINC000603341861 349919023 /nfs/dbraw/zinc/91/90/23/349919023.db2.gz SGPQZQRHBXNEIS-SFYZADRCSA-N -1 3 223.305 1.168 20 30 BDEDHM C#CCN(CC#C)C(=O)c1cccc(CC)c1[O-] ZINC000091990886 345613882 /nfs/dbraw/zinc/61/38/82/345613882.db2.gz GTBBUZPPMYJVKS-UHFFFAOYSA-N -1 3 241.290 1.663 20 30 BDEDHM COCc1nc(S[C@@H](C#N)C2CC2)n[n-]1 ZINC000601081030 346021627 /nfs/dbraw/zinc/02/16/27/346021627.db2.gz RZSHUJVMYAOGDZ-ZETCQYMHSA-N -1 3 224.289 1.345 20 30 BDEDHM C=CC(C)(C)C(=O)N1Cc2nc(C)[n-]c(=O)c2C1 ZINC000636285945 346379136 /nfs/dbraw/zinc/37/91/36/346379136.db2.gz HIPUVEUBDCWHPJ-UHFFFAOYSA-N -1 3 247.298 1.545 20 30 BDEDHM C[C@@H](CC#N)N(C)C(=O)Cc1cncc([O-])c1 ZINC000590441641 347115296 /nfs/dbraw/zinc/11/52/96/347115296.db2.gz MENJBJDKKYXAHR-VIFPVBQESA-N -1 3 233.271 1.090 20 30 BDEDHM C=CCCN(C)C(=O)c1cc(C)nc(=O)[n-]1 ZINC000276134364 166254943 /nfs/dbraw/zinc/25/49/43/166254943.db2.gz DGNLYFJBGVZFQE-UHFFFAOYSA-N -1 3 221.260 1.139 20 30 BDEDHM CCc1ccc(C(=O)N[C@@H](C)CC#N)c([O-])c1 ZINC000190657397 347333882 /nfs/dbraw/zinc/33/38/82/347333882.db2.gz PHXFFRFVZGWPBR-VIFPVBQESA-N -1 3 232.283 1.987 20 30 BDEDHM Cc1cc(=O)[n-]c([C@@H](C)N(C)CC#N)n1 ZINC000192567620 347377992 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234.299 1.885 20 30 BDEDHM C=CCOCCNC(=O)c1cc([O-])cs1 ZINC000780811202 585785159 /nfs/dbraw/zinc/78/51/59/585785159.db2.gz ZJKKVGVXSGZXCQ-UHFFFAOYSA-N -1 3 227.285 1.386 20 30 BDEDHM C#CCCCCCC(=O)Nc1n[n-]c(OC)n1 ZINC000781016582 585788541 /nfs/dbraw/zinc/78/85/41/585788541.db2.gz YWHORWKZHMIILT-UHFFFAOYSA-N -1 3 236.275 1.336 20 30 BDEDHM C#CCCCCCC(=O)Nc1nnc(OC)[n-]1 ZINC000781016582 585788542 /nfs/dbraw/zinc/78/85/42/585788542.db2.gz YWHORWKZHMIILT-UHFFFAOYSA-N -1 3 236.275 1.336 20 30 BDEDHM C#CCCCCCC(=O)Nc1nc(OC)n[n-]1 ZINC000781016582 585788543 /nfs/dbraw/zinc/78/85/43/585788543.db2.gz YWHORWKZHMIILT-UHFFFAOYSA-N -1 3 236.275 1.336 20 30 BDEDHM CC[C@H](C#N)OC(=O)c1cncc([O-])c1 ZINC000781178196 585792312 /nfs/dbraw/zinc/79/23/12/585792312.db2.gz JBBXSXUGMFXZEL-SECBINFHSA-N -1 3 206.201 1.246 20 30 BDEDHM O=C(N[O-])[C@H]1CCCN1Cc1ccc(F)cc1 ZINC000782170058 585808650 /nfs/dbraw/zinc/80/86/50/585808650.db2.gz UZDNJEHAVOPARK-LLVKDONJSA-N -1 3 238.262 1.296 20 30 BDEDHM 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585809447 /nfs/dbraw/zinc/80/94/47/585809447.db2.gz VZKBQCPEQKZPDG-UHFFFAOYSA-N -1 3 234.255 1.613 20 30 BDEDHM C#CCNC(=S)Nc1ccc(OC)cc1[O-] ZINC000785471831 585874240 /nfs/dbraw/zinc/87/42/40/585874240.db2.gz IXHNIKVJHPXRRZ-UHFFFAOYSA-N -1 3 236.296 1.320 20 30 BDEDHM Cc1ccnc(COC(=O)c2ccc(C#N)[n-]2)c1 ZINC000786092992 585886948 /nfs/dbraw/zinc/88/69/48/585886948.db2.gz RYWWKZLVSJZFGK-UHFFFAOYSA-N -1 3 241.250 1.947 20 30 BDEDHM CCC(=O)[C@@H](C)OC(=O)c1ccc(C#N)[n-]1 ZINC000786091406 585887010 /nfs/dbraw/zinc/88/70/10/585887010.db2.gz CHSWDFPBNOSWHN-SSDOTTSWSA-N -1 3 220.228 1.411 20 30 BDEDHM COc1ccc(C[N-]C(=O)C(F)F)cc1C#N ZINC000787456841 585909714 /nfs/dbraw/zinc/90/97/14/585909714.db2.gz RKOITZGRMNZTRI-UHFFFAOYSA-N -1 3 240.209 1.448 20 30 BDEDHM CC1=C[C@H](C)C[C@@H](C=NN2CC(=O)[N-]C2=O)C1 ZINC000789638483 585947432 /nfs/dbraw/zinc/94/74/32/585947432.db2.gz DGIIWKKOVZHJBW-WCBMZHEXSA-N -1 3 235.287 1.516 20 30 BDEDHM CC[C@H](C)NN=Cc1ccc(O)c([O-])c1O ZINC000790182968 585959776 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CCc1cccc(C(=O)N[C@@H](C#N)CC)c1[O-] ZINC000094079814 371195234 /nfs/dbraw/zinc/19/52/34/371195234.db2.gz DHROKPMXJLHBMU-SNVBAGLBSA-N -1 3 232.283 1.987 20 30 BDEDHM C=CC[C@@H](C)[N-]S(=O)(=O)c1c[nH]c(=O)s1 ZINC000631982086 372714038 /nfs/dbraw/zinc/71/40/38/372714038.db2.gz NNZSNZRQOMRMOU-ZCFIWIBFSA-N -1 3 248.329 1.092 20 30 BDEDHM CCCN(CC(=O)[O-])Cc1ccccc1C#N ZINC000038021369 169099601 /nfs/dbraw/zinc/09/96/01/169099601.db2.gz VCTFRZAHLDFZOW-UHFFFAOYSA-N -1 3 232.283 1.855 20 30 BDEDHM C=CC[C@@H](C)[N-]S(=O)(=O)c1c(C)noc1C ZINC000116905517 383933771 /nfs/dbraw/zinc/93/37/71/383933771.db2.gz NCOULGPZTYBDIN-SSDOTTSWSA-N -1 3 244.316 1.534 20 30 BDEDHM C=C[C@H](C)[N-]S(=O)(=O)c1sc(C)nc1C ZINC000334833955 384573668 /nfs/dbraw/zinc/57/36/68/384573668.db2.gz HDQNOULKMSJWGI-LURJTMIESA-N -1 3 246.357 1.613 20 30 BDEDHM C=C[C@H](C)NC(=O)CCc1c(C)nc(C)[n-]c1=O ZINC000362585418 384698943 /nfs/dbraw/zinc/69/89/43/384698943.db2.gz BUWQZVIAIODWSD-QMMMGPOBSA-N -1 3 249.314 1.422 20 30 BDEDHM C#C[C@@H]([N-]C(=O)C(F)(F)C1(O)CCC1)C(C)C ZINC000491020088 384704979 /nfs/dbraw/zinc/70/49/79/384704979.db2.gz DTHJLYTWVHHROM-SECBINFHSA-N -1 3 245.269 1.311 20 30 BDEDHM CC#CCC[N-]S(=O)(=O)c1cnc(C)s1 ZINC000228906323 134431820 /nfs/dbraw/zinc/43/18/20/134431820.db2.gz GHOONEGGJJNKFO-UHFFFAOYSA-N -1 3 244.341 1.143 20 30 BDEDHM C[C@@H](C#N)Sc1nc2cncnc2[n-]1 ZINC000186744105 384875090 /nfs/dbraw/zinc/87/50/90/384875090.db2.gz FLJWJPPIDACKIC-YFKPBYRVSA-N -1 3 205.246 1.357 20 30 BDEDHM Cc1ncc(CNc2ncccc2C#N)c(=O)[n-]1 ZINC000343602823 385253630 /nfs/dbraw/zinc/25/36/30/385253630.db2.gz MBYWFKWSUBGNPZ-UHFFFAOYSA-N -1 3 241.254 1.369 20 30 BDEDHM C#CCN(CC)C(=O)c1cc(OC)ccc1[O-] ZINC000108951053 385448592 /nfs/dbraw/zinc/44/85/92/385448592.db2.gz PNVUMPYDTSPTGZ-UHFFFAOYSA-N -1 3 233.267 1.496 20 30 BDEDHM CNC(=O)C(C)(C)C/N=C/c1ccccc1[O-] ZINC000157187761 385491188 /nfs/dbraw/zinc/49/11/88/385491188.db2.gz AVWPZBZVWCWEQP-OVCLIPMQSA-N -1 3 234.299 1.583 20 30 BDEDHM C[C@H](C#N)CN(C)Cc1ccccc1[O-] ZINC000272212794 385884948 /nfs/dbraw/zinc/88/49/48/385884948.db2.gz APXLGPDINMUTRM-SNVBAGLBSA-N -1 3 204.273 1.984 20 30 BDEDHM C=CCC[C@H](CO)NC(=O)c1ccc([O-])c(C)c1 ZINC000320332137 386348676 /nfs/dbraw/zinc/34/86/76/386348676.db2.gz YVKFQRLQAFMLJL-GFCCVEGCSA-N -1 3 249.310 1.758 20 30 BDEDHM Cc1c(C([O-])=C(C#N)c2ccccn2)nnn1C ZINC000442641265 386391349 /nfs/dbraw/zinc/39/13/49/386391349.db2.gz AHQNGIHLEPMTNI-VIFPVBQESA-N -1 3 241.254 1.009 20 30 BDEDHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N[C@@H]1CC=CCC1 ZINC000328932783 386654974 /nfs/dbraw/zinc/65/49/74/386654974.db2.gz DPXOLAAPFOUGSS-SFYZADRCSA-N -1 3 237.259 1.694 20 30 BDEDHM O=C(N[C@@H]1CCC(=O)NC12CCC2)c1c[n-]nn1 ZINC000328697354 386613594 /nfs/dbraw/zinc/61/35/94/386613594.db2.gz LGWJTBNRGHBBNH-MRVPVSSYSA-N -1 3 249.274 1.151 20 30 BDEDHM O=C(N[C@@H]1CCC(=O)NC12CCC2)c1cnn[n-]1 ZINC000328697354 386613598 /nfs/dbraw/zinc/61/35/98/386613598.db2.gz LGWJTBNRGHBBNH-MRVPVSSYSA-N -1 3 249.274 1.151 20 30 BDEDHM O=C(N[C@@H]1CCC(=O)NC12CCC2)c1cn[n-]n1 ZINC000328697354 386613603 /nfs/dbraw/zinc/61/36/03/386613603.db2.gz LGWJTBNRGHBBNH-MRVPVSSYSA-N -1 3 249.274 1.151 20 30 BDEDHM C=C(C)COCC[N-]S(=O)(=O)c1ccco1 ZINC000188765719 387080849 /nfs/dbraw/zinc/08/08/49/387080849.db2.gz DFYFXDUEJBTQNV-UHFFFAOYSA-N -1 3 245.300 1.151 20 30 BDEDHM COCc1nc(Sc2ccc(C#N)cn2)n[n-]1 ZINC000354391068 387096266 /nfs/dbraw/zinc/09/62/66/387096266.db2.gz QFGRLAVJNVJYRA-UHFFFAOYSA-N -1 3 247.283 1.369 20 30 BDEDHM C=CCOCCCC(=O)[N-]OC[C@H]1CCOC1 ZINC000189227802 387274558 /nfs/dbraw/zinc/27/45/58/387274558.db2.gz JZVXDKSLRDUUSC-NSHDSACASA-N -1 3 243.303 1.054 20 30 BDEDHM C=CCC1(C(=O)Nc2nnc(OC)[n-]2)CCC1 ZINC000189931401 387294127 /nfs/dbraw/zinc/29/41/27/387294127.db2.gz LYRCCBQCNAYTDB-UHFFFAOYSA-N -1 3 236.275 1.498 20 30 BDEDHM C=CCC1(C(=O)Nc2n[n-]c(OC)n2)CCC1 ZINC000189931401 387294132 /nfs/dbraw/zinc/29/41/32/387294132.db2.gz LYRCCBQCNAYTDB-UHFFFAOYSA-N -1 3 236.275 1.498 20 30 BDEDHM C=CCC1(C(=O)Nc2nc(OC)n[n-]2)CCC1 ZINC000189931401 387294134 /nfs/dbraw/zinc/29/41/34/387294134.db2.gz LYRCCBQCNAYTDB-UHFFFAOYSA-N -1 3 236.275 1.498 20 30 BDEDHM C=C(CC)C[N-]S(=O)(=O)c1cnc(C)s1 ZINC000452047512 387713393 /nfs/dbraw/zinc/71/33/93/387713393.db2.gz YRHKUJWEJNUBLP-UHFFFAOYSA-N -1 3 246.357 1.696 20 30 BDEDHM C=C[C@@](C)(CC)C(=O)NCc1cnc(C)[n-]c1=O ZINC000442683316 387822983 /nfs/dbraw/zinc/82/29/83/387822983.db2.gz VHFDFMLMALNWHW-ZDUSSCGKSA-N -1 3 249.314 1.709 20 30 BDEDHM C#CCO[N-]C(=O)Cc1ccc(C)cc1 ZINC000165908388 388254059 /nfs/dbraw/zinc/25/40/59/388254059.db2.gz BWMRRYLCBNTRBC-UHFFFAOYSA-N -1 3 203.241 1.219 20 30 BDEDHM C#C[C@H](C)N(C)C(=O)c1ccc([O-])c(OC)c1 ZINC000491464670 388296507 /nfs/dbraw/zinc/29/65/07/388296507.db2.gz RWANGZJGBYGJSU-VIFPVBQESA-N -1 3 233.267 1.495 20 30 BDEDHM C#C[C@H]([N-]S(=O)(=O)c1cscn1)C(C)C ZINC000491483763 388297867 /nfs/dbraw/zinc/29/78/67/388297867.db2.gz FDZVIPPCJJXPIJ-QMMMGPOBSA-N -1 3 244.341 1.079 20 30 BDEDHM C#CC(C)(C)NC(=O)/C=C/c1cncc([O-])c1 ZINC000490950113 388261219 /nfs/dbraw/zinc/26/12/19/388261219.db2.gz ONLYSSZVIBATTC-AATRIKPKSA-N -1 3 230.267 1.328 20 30 BDEDHM C#C[C@@H](CC)NC(=O)c1ccc([O-])c(C)c1 ZINC000233902175 388350992 /nfs/dbraw/zinc/35/09/92/388350992.db2.gz AWDKXIVJIDCJBY-NSHDSACASA-N -1 3 217.268 1.842 20 30 BDEDHM N#Cc1ccc(C(=O)Nc2ccccc2[O-])nc1 ZINC000107760186 388606283 /nfs/dbraw/zinc/60/62/83/388606283.db2.gz PCBYWMVBQFTWAO-UHFFFAOYSA-N -1 3 239.234 1.911 20 30 BDEDHM Cc1ccc([O-])c(C(=O)N[C@@]2(C#N)CCOC2)c1 ZINC000358450540 134188207 /nfs/dbraw/zinc/18/82/07/134188207.db2.gz QTVDPFIKFDHBRV-CYBMUJFWSA-N -1 3 246.266 1.113 20 30 BDEDHM C[C@@H](C#N)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000040362508 134883949 /nfs/dbraw/zinc/88/39/49/134883949.db2.gz LHWRUKVCZJDKDU-LURJTMIESA-N -1 3 246.238 1.155 20 30 BDEDHM CC(=Nn1cnnc1)c1ccccc1[O-] ZINC000254521372 135127834 /nfs/dbraw/zinc/12/78/34/135127834.db2.gz JDFACINZBUFURC-UHFFFAOYSA-N -1 3 202.217 1.256 20 30 BDEDHM C#CCO[C@H](C)C(=O)Nc1c(C)cccc1[O-] ZINC000294943040 135681089 /nfs/dbraw/zinc/68/10/89/135681089.db2.gz LTBHYPJDCCZRCW-SNVBAGLBSA-N -1 3 233.267 1.677 20 30 BDEDHM C=CCOCCCC(=O)[N-]OC(C)C ZINC000295500055 135685879 /nfs/dbraw/zinc/68/58/79/135685879.db2.gz GKBITVIWCBSXBF-UHFFFAOYSA-N -1 3 201.266 1.425 20 30 BDEDHM N#Cc1c(F)cccc1C(=O)[N-]c1cnoc1 ZINC000614479547 398125176 /nfs/dbraw/zinc/12/51/76/398125176.db2.gz OQIXQYLGXJMSCT-UHFFFAOYSA-N -1 3 231.186 1.938 20 30 BDEDHM C=C[C@H](C(=O)[O-])N1CCc2ccccc2C1 ZINC000301012531 487568068 /nfs/dbraw/zinc/56/80/68/487568068.db2.gz GROSWWSYQWVRPR-GFCCVEGCSA-N -1 3 217.268 1.684 20 30 BDEDHM C=CCCN(C)C(=O)Cc1cncc([O-])c1 ZINC000655393914 410197643 /nfs/dbraw/zinc/19/76/43/410197643.db2.gz LTDCPIFLCHHMPM-UHFFFAOYSA-N -1 3 220.272 1.364 20 30 BDEDHM C#C[C@H](C)NC(=O)c1cc(OC)ccc1[O-] ZINC000166860545 166216248 /nfs/dbraw/zinc/21/62/48/166216248.db2.gz IGGXMZOPKINGDQ-QMMMGPOBSA-N -1 3 219.240 1.152 20 30 BDEDHM C=CCCCNc1nc2nncc-2c(O)[n-]1 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UHBPPRSCGRNJCO-UHFFFAOYSA-N -1 3 232.218 1.767 20 30 BDEDHM [O-]c1ccc(F)cc1C=NNCC(F)F ZINC000755738262 585305225 /nfs/dbraw/zinc/30/52/25/585305225.db2.gz GKYMJOQRVZVKNO-UHFFFAOYSA-N -1 3 218.178 1.720 20 30 BDEDHM Cc1ccc([O-])c(C=NO[C@@H]2CCCCO2)n1 ZINC000755817115 585307831 /nfs/dbraw/zinc/30/78/31/585307831.db2.gz JERJYKHGVWRHSW-GFCCVEGCSA-N -1 3 236.271 1.973 20 30 BDEDHM C[C@H](CC#N)[N-]C(=O)C(F)(F)c1nccs1 ZINC000756436259 585319861 /nfs/dbraw/zinc/31/98/61/585319861.db2.gz JWOYJMIXKDUXDR-ZCFIWIBFSA-N -1 3 245.254 1.653 20 30 BDEDHM C=CCO[N-]C(=O)CCc1scnc1C ZINC000839788381 585341991 /nfs/dbraw/zinc/34/19/91/585341991.db2.gz BMCLAZJQHHVRBF-UHFFFAOYSA-N -1 3 226.301 1.618 20 30 BDEDHM COc1cccc([O-])c1C=NNC1CC1 ZINC000758130682 585350138 /nfs/dbraw/zinc/35/01/38/585350138.db2.gz ZNDLCLAVRQVVJN-UHFFFAOYSA-N -1 3 206.245 1.487 20 30 BDEDHM C#CCC[N-]S(=O)(=O)c1cnc(CC)s1 ZINC000763580616 585451115 /nfs/dbraw/zinc/45/11/15/585451115.db2.gz TZDSDLZDDZJQDQ-UHFFFAOYSA-N -1 3 244.341 1.007 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CC(C)n1cc(C=NN=c2cc[n-]n2C)cn1 ZINC000774412402 585657720 /nfs/dbraw/zinc/65/77/20/585657720.db2.gz UCJLLRZQQNAXMI-UHFFFAOYSA-N -1 3 232.291 1.065 20 30 BDEDHM CC1CCC(=NN=c2cc[n-]n2C)CC1 ZINC000774414441 585658241 /nfs/dbraw/zinc/65/82/41/585658241.db2.gz HZWPRWAIMGWRCA-UHFFFAOYSA-N -1 3 206.293 1.820 20 30 BDEDHM C#C[C@H](NC(=O)c1cccc([O-])c1)[C@H]1CCCO1 ZINC000775339390 585675999 /nfs/dbraw/zinc/67/59/99/585675999.db2.gz HJCKNWCTCSHJRQ-QWHCGFSZSA-N -1 3 245.278 1.303 20 30 BDEDHM C#C[C@H](C)NC(=O)c1cc(NC(C)=O)ccc1[O-] ZINC000775384419 585676658 /nfs/dbraw/zinc/67/66/58/585676658.db2.gz JNTBNIUPZPSLLV-QMMMGPOBSA-N -1 3 246.266 1.102 20 30 BDEDHM COCCCOC(=O)c1cc([O-])cc(C#N)c1 ZINC000776280580 585694506 /nfs/dbraw/zinc/69/45/06/585694506.db2.gz UPRKGWJWXDHFDS-UHFFFAOYSA-N -1 3 235.239 1.457 20 30 BDEDHM COc1ccc(C=Nn2ccccc2=O)c([O-])c1 ZINC000776790424 585705781 /nfs/dbraw/zinc/70/57/81/585705781.db2.gz BRYUYGXTHAGJJQ-UHFFFAOYSA-N -1 3 244.250 1.445 20 30 BDEDHM 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C=C1CN(C(=O)c2cc(=O)[n-]c(C3CC3)n2)C1 ZINC001339665237 978888774 /nfs/dbraw/zinc/88/87/74/978888774.db2.gz YYYQUVIPXUSKIY-UHFFFAOYSA-N -1 3 231.255 1.072 20 30 BDEDHM N#CCCN1CC(Oc2nc3ccsc3[n-]2)C1 ZINC001234848801 978915938 /nfs/dbraw/zinc/91/59/38/978915938.db2.gz USZWVUZIBKJVHO-UHFFFAOYSA-N -1 3 248.311 1.601 20 30 BDEDHM N#CCCN1CC(Oc2nc3sccc3[n-]2)C1 ZINC001234848801 978915940 /nfs/dbraw/zinc/91/59/40/978915940.db2.gz USZWVUZIBKJVHO-UHFFFAOYSA-N -1 3 248.311 1.601 20 30 BDEDHM C#CCCNc1cc(C)c(-c2nnn[n-]2)cn1 ZINC001602712845 979192687 /nfs/dbraw/zinc/19/26/87/979192687.db2.gz WVMONRNKILJLFE-UHFFFAOYSA-N -1 3 228.259 1.005 20 30 BDEDHM C#CCCNc1cc(C)c(-c2nn[n-]n2)cn1 ZINC001602712845 979192698 /nfs/dbraw/zinc/19/26/98/979192698.db2.gz WVMONRNKILJLFE-UHFFFAOYSA-N -1 3 228.259 1.005 20 30 BDEDHM C=C(CC)CNc1ccc(-c2nnn[n-]2)nc1 ZINC001602767214 979221652 /nfs/dbraw/zinc/22/16/52/979221652.db2.gz CFORWXGTGXTYQG-UHFFFAOYSA-N -1 3 230.275 1.640 20 30 BDEDHM C=C(CC)CNc1ccc(-c2nn[n-]n2)nc1 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ZINC000568714172 326372991 /nfs/dbraw/zinc/37/29/91/326372991.db2.gz WYTOALMXFZZPQU-MRVPVSSYSA-N -1 3 243.270 1.190 20 30 BDEDHM C[C@H](C#N)CN(C)C(=O)c1cccc2nn[n-]c21 ZINC000568714172 326372993 /nfs/dbraw/zinc/37/29/93/326372993.db2.gz WYTOALMXFZZPQU-MRVPVSSYSA-N -1 3 243.270 1.190 20 30 BDEDHM C[C@H](C#N)CN(C)C(=O)c1cccc2n[n-]nc21 ZINC000568714172 326372994 /nfs/dbraw/zinc/37/29/94/326372994.db2.gz WYTOALMXFZZPQU-MRVPVSSYSA-N -1 3 243.270 1.190 20 30 BDEDHM C=C(C)CN(C)Cc1ccoc1C(=O)[O-] ZINC000382544357 487545804 /nfs/dbraw/zinc/54/58/04/487545804.db2.gz YAAKJTHAHNEFLL-UHFFFAOYSA-N -1 3 209.245 1.986 20 30 BDEDHM CC(=O)c1ccc(C(=O)NC2(C#N)CC2)cc1[O-] ZINC000668787534 487532749 /nfs/dbraw/zinc/53/27/49/487532749.db2.gz BPVMVVNGTCVGOY-UHFFFAOYSA-N -1 3 244.250 1.381 20 30 BDEDHM C=CCOCCNCc1ccc(C(=O)[O-])cc1 ZINC000304212822 487482262 /nfs/dbraw/zinc/48/22/62/487482262.db2.gz FNTCOLYPQPNCLQ-UHFFFAOYSA-N -1 3 235.283 1.677 20 30 BDEDHM CCn1nccc1C([O-])=C(C#N)c1ccccn1 ZINC000123570323 490247547 /nfs/dbraw/zinc/24/75/47/490247547.db2.gz GMAOLXHEBFLTMJ-JTQLQIEISA-N -1 3 240.266 1.788 20 30 BDEDHM C#CCN(C)C(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000491744255 491080443 /nfs/dbraw/zinc/08/04/43/491080443.db2.gz XEJOAPBNSKKENE-UHFFFAOYSA-N -1 3 240.262 1.233 20 30 BDEDHM C=CCOCCNC(=O)c1ccc([O-])c(C)c1 ZINC000310218770 491160769 /nfs/dbraw/zinc/16/07/69/491160769.db2.gz KFOIMHSLBUOUGK-UHFFFAOYSA-N -1 3 235.283 1.633 20 30 BDEDHM C=CC(C)(C)NC(=O)c1cc(F)c[n-]c1=O ZINC000891267241 582647216 /nfs/dbraw/zinc/64/72/16/582647216.db2.gz SGFRMIUEHMIQMZ-UHFFFAOYSA-N -1 3 224.235 1.621 20 30 BDEDHM C=CC(C)(C)C(=O)Nc1ncccc1[O-] ZINC000295177837 534504303 /nfs/dbraw/zinc/50/43/03/534504303.db2.gz MIFKOGLUPHEQQE-UHFFFAOYSA-N -1 3 206.245 1.938 20 30 BDEDHM C=C[C@H](C)[N-]S(=O)(=O)c1cncc(F)c1 ZINC000336042599 534667151 /nfs/dbraw/zinc/66/71/51/534667151.db2.gz LBPPXXGKBZSTHJ-ZETCQYMHSA-N -1 3 230.264 1.074 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)/C=C/c1cnc(OC)nc1 ZINC000493475445 527572282 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/nfs/dbraw/zinc/99/15/74/600991574.db2.gz OOYHMBBYPPXWJA-NXEZZACHSA-N -1 3 212.293 1.721 20 30 BDEDHM N#CCCCN1CCSC[C@H]1CC(=O)[O-] ZINC000085611386 601020828 /nfs/dbraw/zinc/02/08/28/601020828.db2.gz AFKMYLTZYVFVHS-SECBINFHSA-N -1 3 228.317 1.182 20 30 BDEDHM C/C(=C/CN1CCC(C#N)CC1)C(=O)[O-] ZINC000694603184 601159598 /nfs/dbraw/zinc/15/95/98/601159598.db2.gz VFFWZWMXZHZXCK-MBXJOHMKSA-N -1 3 208.261 1.253 20 30 BDEDHM CC#CCN1CCC(CN(C)C(=O)[O-])CC1 ZINC000738503458 603338081 /nfs/dbraw/zinc/33/80/81/603338081.db2.gz QXNKXWUWZQKEQR-UHFFFAOYSA-N -1 3 224.304 1.332 20 30 BDEDHM C=CC[C@@H]1CCN1Cc1nc(CC)cc(=O)[n-]1 ZINC000934461540 631857256 /nfs/dbraw/zinc/85/72/56/631857256.db2.gz RKMMYJVOAAXANO-LLVKDONJSA-N -1 3 233.315 1.895 20 30 BDEDHM C#C[C@H](C)NC(=O)c1cc([O-])ccc1Cl ZINC000235505243 632769872 /nfs/dbraw/zinc/76/98/72/632769872.db2.gz ITHOGKKISOARFV-ZETCQYMHSA-N -1 3 223.659 1.797 20 30 BDEDHM C#CCCNC(=O)c1cc([O-])ccc1Cl ZINC000236631806 633208369 /nfs/dbraw/zinc/20/83/69/633208369.db2.gz UIXXUKFYGXEMDE-UHFFFAOYSA-N -1 3 223.659 1.799 20 30 BDEDHM C=CCCO[N-]C(=O)CCc1cncnc1 ZINC000856036259 634230321 /nfs/dbraw/zinc/23/03/21/634230321.db2.gz YFEJPIHUEKDZMW-UHFFFAOYSA-N -1 3 221.260 1.033 20 30 BDEDHM C#C[C@H]1CCCCN1c1cc(=O)[n-]c(C)n1 ZINC000897360731 636422448 /nfs/dbraw/zinc/42/24/48/636422448.db2.gz PGDAGMFXQCJJOV-JTQLQIEISA-N -1 3 217.272 1.483 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1CCC(=O)N1C(C)C ZINC000904215570 637391597 /nfs/dbraw/zinc/39/15/97/637391597.db2.gz FEWVMCZTHMWPIB-JTQLQIEISA-N -1 3 242.319 1.404 20 30 BDEDHM C=C(C)CONC(=O)c1c([O-])cccc1OC ZINC000911901458 639863441 /nfs/dbraw/zinc/86/34/41/639863441.db2.gz IKVZRAQYWQJYAL-UHFFFAOYSA-N -1 3 237.255 1.638 20 30 BDEDHM Cc1nc2c(c(=O)[n-]1)CN(CCC(C)(C)C#N)C2 ZINC000931313549 640153436 /nfs/dbraw/zinc/15/34/36/640153436.db2.gz LDJBDHIEUQXLFN-UHFFFAOYSA-N -1 3 246.314 1.746 20 30 BDEDHM C#C[C@@H](C)[N-]S(=O)(=O)c1cccnc1Cl ZINC000166663301 640663025 /nfs/dbraw/zinc/66/30/25/640663025.db2.gz GJVWSYUQHFADGF-SSDOTTSWSA-N -1 3 244.703 1.035 20 30 BDEDHM C=CCSCCNc1cc(=O)[n-]c(C)n1 ZINC000231954375 641219412 /nfs/dbraw/zinc/21/94/12/641219412.db2.gz KHWJYXCXIJNOKU-UHFFFAOYSA-N -1 3 225.317 1.822 20 30 BDEDHM C#CCNC(=O)c1c[n-]c2c(C)cccc2c1=O ZINC000156061873 641593250 /nfs/dbraw/zinc/59/32/50/641593250.db2.gz AJNJFNBLXPUYQH-UHFFFAOYSA-N -1 3 240.262 1.612 20 30 BDEDHM C#CCCCCCC(=O)NCc1ncccc1[O-] ZINC000792611187 644799443 /nfs/dbraw/zinc/79/94/43/644799443.db2.gz ZPKNQQWWSJGCMI-UHFFFAOYSA-N -1 3 246.310 1.987 20 30 BDEDHM CCC(F)(F)C(=O)[N-]Cc1ccc(C#N)cn1 ZINC000854475870 712614239 /nfs/dbraw/zinc/61/42/39/712614239.db2.gz XXLHPAIVSAHNFT-UHFFFAOYSA-N -1 3 239.225 1.615 20 30 BDEDHM C=C(Cl)CN1C2CCC1(C(=O)[O-])CC2 ZINC000725664701 711669094 /nfs/dbraw/zinc/66/90/94/711669094.db2.gz ZZNXAWNLYDSQJQ-UHFFFAOYSA-N -1 3 215.680 1.821 20 30 BDEDHM C#CCCCCCC(=O)[N-]OCCOC ZINC000780614027 712416808 /nfs/dbraw/zinc/41/68/08/712416808.db2.gz KAPWUFKGEKKEGE-UHFFFAOYSA-N -1 3 213.277 1.264 20 30 BDEDHM C#CCN(C)Cc1cc(=O)oc2cc([O-])ccc12 ZINC000192230928 712726753 /nfs/dbraw/zinc/72/67/53/712726753.db2.gz NNPASYVRGXLWIS-UHFFFAOYSA-N -1 3 243.262 1.564 20 30 BDEDHM C=CCN1CC[C@](C(=O)[O-])(C(F)(F)F)C1 ZINC000082557269 957793797 /nfs/dbraw/zinc/79/37/97/957793797.db2.gz QMCHECKJYIYSGI-QMMMGPOBSA-N -1 3 223.194 1.511 20 30 BDEDHM C#CCN(CC(=O)[O-])C[C@H]1CCC(F)(F)C1 ZINC000300804724 967912189 /nfs/dbraw/zinc/91/21/89/967912189.db2.gz DJCKAOXNZIYSIZ-VIFPVBQESA-N -1 3 231.242 1.442 20 30 BDEDHM C=C1O[C@@H](C)C(=O)C1Oc1ccnc(=S)[n-]1 ZINC001226940459 975166042 /nfs/dbraw/zinc/16/60/42/975166042.db2.gz SANMCKVZPDNIBT-YFKPBYRVSA-N -1 3 238.268 1.363 20 30 BDEDHM C#C[C@@H](CC)Oc1nc(=O)[n-]c2c1SCC2 ZINC001230793318 977335867 /nfs/dbraw/zinc/33/58/67/977335867.db2.gz ZHCIINNZBBEVKG-ZETCQYMHSA-N -1 3 236.296 1.621 20 30 BDEDHM C#CCN(CC#C)Cc1cc(Cl)c([O-])cc1O ZINC001232263733 977990360 /nfs/dbraw/zinc/99/03/60/977990360.db2.gz UVBPFYSVSFTYJX-UHFFFAOYSA-N -1 3 249.697 1.820 20 30 BDEDHM C#CCN(CC(=O)[O-])C[C@H]1C(C)=CCC[C@H]1C ZINC001602695983 979177130 /nfs/dbraw/zinc/17/71/30/979177130.db2.gz ZYDSPTSWWMFMIP-OLZOCXBDSA-N -1 3 235.327 1.999 20 30 BDEDHM C=C(C)CN(CC)c1ccc(-c2nnn[n-]2)cn1 ZINC000095291589 944619145 /nfs/dbraw/zinc/61/91/45/944619145.db2.gz DBQSCGLOOYCTEX-UHFFFAOYSA-N -1 3 244.302 1.664 20 30 BDEDHM C=C(C)CN(CC)c1ccc(-c2nn[n-]n2)cn1 ZINC000095291589 944619153 /nfs/dbraw/zinc/61/91/53/944619153.db2.gz DBQSCGLOOYCTEX-UHFFFAOYSA-N -1 3 244.302 1.664 20 30 BDEDHM C=C(C)CN(CC)c1ncccc1-c1nnn[n-]1 ZINC000095291585 944619955 /nfs/dbraw/zinc/61/99/55/944619955.db2.gz IBGGTWPQJWMZKB-UHFFFAOYSA-N -1 3 244.302 1.664 20 30 BDEDHM C=C(C)CN(CC)c1ncccc1-c1nn[n-]n1 ZINC000095291585 944619967 /nfs/dbraw/zinc/61/99/67/944619967.db2.gz IBGGTWPQJWMZKB-UHFFFAOYSA-N -1 3 244.302 1.664 20 30 BDEDHM C=CCN(C)C(=O)c1c([O-])cccc1OC ZINC000405276535 971217720 /nfs/dbraw/zinc/21/77/20/971217720.db2.gz XHQVCXLAQRFIQV-UHFFFAOYSA-N -1 3 221.256 1.659 20 30 BDEDHM C[C@@H](CN(C)CC#Cc1ccccc1)C(=O)[O-] ZINC000051814714 948927329 /nfs/dbraw/zinc/92/73/29/948927329.db2.gz WKDSSGCZMQCBLA-LBPRGKRZSA-N -1 3 231.295 1.691 20 30 BDEDHM N#CCCCN1Cc2ccccc2[C@@H](C(=O)[O-])C1 ZINC000087612547 949094046 /nfs/dbraw/zinc/09/40/46/949094046.db2.gz WPLMHASWWLVNMX-ZDUSSCGKSA-N -1 3 244.294 1.974 20 30 BDEDHM N#Cc1cc([O-])cc(OC2CCC(O)CC2)c1 ZINC001218369597 971753816 /nfs/dbraw/zinc/75/38/16/971753816.db2.gz GSEVOPJYKOHXKB-UHFFFAOYSA-N -1 3 233.267 1.946 20 30 BDEDHM SCCCNc1ccccc1-c1nnn[n-]1 ZINC001171002470 972226998 /nfs/dbraw/zinc/22/69/98/972226998.db2.gz NGSZJPMPGMALSB-UHFFFAOYSA-N -1 3 235.316 1.599 20 30 BDEDHM SCCCNc1ccccc1-c1nn[n-]n1 ZINC001171002470 972227004 /nfs/dbraw/zinc/22/70/04/972227004.db2.gz NGSZJPMPGMALSB-UHFFFAOYSA-N -1 3 235.316 1.599 20 30 BDEDHM CC(C)(C#N)C(=O)Nc1ccc2[nH][n-]c(=O)c2c1 ZINC001143401722 958497594 /nfs/dbraw/zinc/49/75/94/958497594.db2.gz WRLOQCCNAKUQLX-UHFFFAOYSA-N -1 3 244.254 1.757 20 30 BDEDHM C=CCCNS(=O)(=O)c1ccc([O-])cc1 ZINC000168894353 959478220 /nfs/dbraw/zinc/47/82/20/959478220.db2.gz JIZIUCSFHQDPCH-UHFFFAOYSA-N -1 3 227.285 1.247 20 30 BDEDHM N#Cc1ccc([O-])c(OC[C@H]2C[C@@H](O)C2)c1 ZINC001218432450 960101199 /nfs/dbraw/zinc/10/11/99/960101199.db2.gz UOMCLHCVKILAGL-AOOOYVTPSA-N -1 3 219.240 1.414 20 30 BDEDHM C=CC[C@H](C)C(=O)NCc1ncccc1[O-] ZINC001144027216 972498364 /nfs/dbraw/zinc/49/83/64/972498364.db2.gz OUDFIYMBBAUCDZ-VIFPVBQESA-N -1 3 220.272 1.616 20 30 BDEDHM Cc1ncc(CO)c(CN2CCC[C@H]2C#N)c1[O-] ZINC001140867182 960654050 /nfs/dbraw/zinc/65/40/50/960654050.db2.gz UPJOKCDXNFHONF-NSHDSACASA-N -1 3 247.298 1.076 20 30 BDEDHM C#CCNC(=O)c1c([O-])cnc2ccc(C)cc21 ZINC001154532512 962797408 /nfs/dbraw/zinc/79/74/08/962797408.db2.gz ORBWJKJBTXLWDV-UHFFFAOYSA-N -1 3 240.262 1.612 20 30 BDEDHM N#CCc1ccnc(NCc2ncccc2[O-])c1 ZINC001158773759 963922062 /nfs/dbraw/zinc/92/20/62/963922062.db2.gz BYXDYMOPQOGTMK-UHFFFAOYSA-N -1 3 240.266 1.860 20 30 BDEDHM N#Cc1cc(NC(=O)CC2(O)CCC2)ccc1[O-] ZINC001142619298 964694773 /nfs/dbraw/zinc/69/47/73/964694773.db2.gz LPQRXGOLUACHLA-UHFFFAOYSA-N -1 3 246.266 1.507 20 30 BDEDHM Cc1ccc(NCC#N)cc1-c1nnn[n-]1 ZINC001163187671 965292266 /nfs/dbraw/zinc/29/22/66/965292266.db2.gz RUMJVQHJHHIETD-UHFFFAOYSA-N -1 3 214.232 1.111 20 30 BDEDHM Cc1ccc(NCC#N)cc1-c1nn[n-]n1 ZINC001163187671 965292270 /nfs/dbraw/zinc/29/22/70/965292270.db2.gz RUMJVQHJHHIETD-UHFFFAOYSA-N -1 3 214.232 1.111 20 30 BDEDHM N#CCC1CN(Cc2cccc([O-])c2F)C1 ZINC001233049719 965461569 /nfs/dbraw/zinc/46/15/69/965461569.db2.gz IFPLIVFACPKLLI-UHFFFAOYSA-N -1 3 220.247 1.877 20 30 BDEDHM N#CCCCCNc1ccc(=S)[n-]n1 ZINC001168429026 965470276 /nfs/dbraw/zinc/47/02/76/965470276.db2.gz HRIFVBBOQAXQHE-UHFFFAOYSA-N -1 3 208.290 1.871 20 30 BDEDHM N#CC1(C(=O)Nc2ncccc2[O-])CC1 ZINC001143171159 967743897 /nfs/dbraw/zinc/74/38/97/967743897.db2.gz JLOADZUAKCILFT-UHFFFAOYSA-N -1 3 203.201 1.029 20 30 BDEDHM N#CCC1CN(Cc2c([O-])cccc2F)C1 ZINC001137831952 967822825 /nfs/dbraw/zinc/82/28/25/967822825.db2.gz UJLDKTUDTVMTAK-UHFFFAOYSA-N -1 3 220.247 1.877 20 30 BDEDHM [O-]N=Cc1ccccc1-c1cnn(CCO)c1 ZINC001206595885 968410875 /nfs/dbraw/zinc/41/08/75/968410875.db2.gz KHTUCGMKVJIKIG-UHFFFAOYSA-N -1 3 231.255 1.351 20 30 BDEDHM N#Cc1cnc(Nc2ccc(F)cc2[O-])cn1 ZINC001210015366 969756397 /nfs/dbraw/zinc/75/63/97/969756397.db2.gz VHVJCMHIFLCNLE-UHFFFAOYSA-N -1 3 230.202 1.937 20 30 BDEDHM N#Cc1ncc(Nc2ccc(F)cc2[O-])cn1 ZINC001210016567 969760173 /nfs/dbraw/zinc/76/01/73/969760173.db2.gz LYTFIGPKPSVQSH-UHFFFAOYSA-N -1 3 230.202 1.937 20 30 BDEDHM N#C[C@H]1CC[C@H](NCC(=O)c2ccc([O-])cc2)C1 ZINC001254656633 969766138 /nfs/dbraw/zinc/76/61/38/969766138.db2.gz KRBXTHQSAKBLNY-JQWIXIFHSA-N -1 3 244.294 1.857 20 30 BDEDHM N#CCc1cncc(NCc2ncccc2[O-])c1 ZINC001169733492 969836854 /nfs/dbraw/zinc/83/68/54/969836854.db2.gz WDSCKINETIJOHQ-UHFFFAOYSA-N -1 3 240.266 1.860 20 30 BDEDHM N#Cc1cc(-n2c(N)csc2=N)ccc1[O-] ZINC001210527244 969929116 /nfs/dbraw/zinc/92/91/16/969929116.db2.gz KMZKGBTTYXRUDQ-UHFFFAOYSA-N -1 3 232.268 1.178 20 30 BDEDHM C=C(C)CO[N-]C(=O)Cc1ccccc1 ZINC001327427529 972571045 /nfs/dbraw/zinc/57/10/45/972571045.db2.gz NDDSGWCLBVOICH-UHFFFAOYSA-N -1 3 205.257 1.853 20 30 BDEDHM C#CCCNC(=O)c1ccc(C(C)=O)c([O-])c1 ZINC001146476976 973158103 /nfs/dbraw/zinc/15/81/03/973158103.db2.gz BGLWKJWNAQUPMB-UHFFFAOYSA-N -1 3 231.251 1.348 20 30 BDEDHM CCc1cccnc1N[C@@H]1C(=O)N([O-])C[C@@H]1C ZINC001171363131 973959615 /nfs/dbraw/zinc/95/96/15/973959615.db2.gz SRYBLBMIKAXSQN-WPRPVWTQSA-N -1 3 235.287 1.292 20 30 BDEDHM C[C@H]1CN([O-])C(=O)[C@H]1Nc1cnc2c(c1)CCC2 ZINC001171366152 973961697 /nfs/dbraw/zinc/96/16/97/973961697.db2.gz UPIMPCVJYRZTPU-UFBFGSQYSA-N -1 3 247.298 1.218 20 30 BDEDHM C=Cc1ccccc1N[C@@H]1C(=O)N([O-])C[C@@H]1C ZINC001171365231 973963604 /nfs/dbraw/zinc/96/36/04/973963604.db2.gz RBRONZWKYGXWJI-CABZTGNLSA-N -1 3 232.283 1.978 20 30 BDEDHM C[C@H]1CN([O-])C(=O)[C@H]1Nc1nccc2cc[nH]c21 ZINC001171368324 973964743 /nfs/dbraw/zinc/96/47/43/973964743.db2.gz CZCXJXKNAHNCHA-CBAPKCEASA-N -1 3 246.270 1.211 20 30 BDEDHM CCc1ccc(N[C@@H]2C(=O)N([O-])C[C@@H]2C)nc1 ZINC001171365584 973967299 /nfs/dbraw/zinc/96/72/99/973967299.db2.gz FBYDLEQFHOPMLB-KWQFWETISA-N -1 3 235.287 1.292 20 30 BDEDHM C=CC(C=C)Oc1nccc([O-])c1[N+](=O)[O-] ZINC001225666785 974631369 /nfs/dbraw/zinc/63/13/69/974631369.db2.gz MIVAIASWRRHSHZ-UHFFFAOYSA-N -1 3 222.200 1.815 20 30 BDEDHM C=C[C@@H](C)Oc1nccc([O-])c1[N+](=O)[O-] ZINC001225661755 974632140 /nfs/dbraw/zinc/63/21/40/974632140.db2.gz OUYARZQCDSOINQ-ZCFIWIBFSA-N -1 3 210.189 1.649 20 30 BDEDHM [O-]c1ccc(C=NNC2CCSCC2)nc1 ZINC001331351211 974690793 /nfs/dbraw/zinc/69/07/93/974690793.db2.gz WQKOKMFIUHUUFP-UHFFFAOYSA-N -1 3 237.328 1.606 20 30 BDEDHM C#C[C@@H](Oc1nc[n-]c(=O)c1C)c1ccncc1 ZINC001226077807 974780068 /nfs/dbraw/zinc/78/00/68/974780068.db2.gz WYRCNXBCRLNSKP-LLVKDONJSA-N -1 3 241.250 1.639 20 30 BDEDHM CN1CC(Oc2cccc(/C=N/[O-])c2)C1 ZINC001226110837 974792569 /nfs/dbraw/zinc/79/25/69/974792569.db2.gz WTBDWFHLDGWMDU-WUXMJOGZSA-N -1 3 206.245 1.188 20 30 BDEDHM CC(=O)N1CC(Oc2cccc(/C=N/[O-])c2)C1 ZINC001226115239 974796267 /nfs/dbraw/zinc/79/62/67/974796267.db2.gz ZGEMDLIRSFGOQQ-AWNIVKPZSA-N -1 3 234.255 1.104 20 30 BDEDHM C#C[C@H](Oc1cc(=O)[n-]c(CC)n1)C(C)C ZINC001226476794 974923663 /nfs/dbraw/zinc/92/36/63/974923663.db2.gz SFSMSIXVCAVRTR-VIFPVBQESA-N -1 3 220.272 1.781 20 30 BDEDHM CC#C[C@@H](CC)Oc1[n-]c(=O)ncc1OC ZINC001226828152 975107775 /nfs/dbraw/zinc/10/77/75/975107775.db2.gz OSSTZNYATAXKQK-MRVPVSSYSA-N -1 3 222.244 1.372 20 30 BDEDHM N#C[C@H]1CC[C@@H](Oc2ccnc(=S)[n-]2)C1 ZINC001226937971 975162527 /nfs/dbraw/zinc/16/25/27/975162527.db2.gz UXYACZCDAWUJES-JGVFFNPUSA-N -1 3 221.285 1.836 20 30 BDEDHM N#C[C@H](Oc1cc(=O)[n-]cn1)c1cccc(F)c1 ZINC001226948593 975181328 /nfs/dbraw/zinc/18/13/28/975181328.db2.gz FNYBYGLWGXYXLT-JTQLQIEISA-N -1 3 245.213 1.965 20 30 BDEDHM CCC1=C(Oc2ccc(=O)[n-]n2)C(=O)[C@H](C)O1 ZINC001227095059 975270015 /nfs/dbraw/zinc/27/00/15/975270015.db2.gz MGWLCUSUAHPPDR-LURJTMIESA-N -1 3 236.227 1.170 20 30 BDEDHM C=C1O[C@@H](C)C(=O)C1Oc1cc(C#N)ccc1[O-] ZINC001227345608 975364801 /nfs/dbraw/zinc/36/48/01/975364801.db2.gz OPKBOIQWKYBWQE-ZETCQYMHSA-N -1 3 245.234 1.862 20 30 BDEDHM CC1=C[C@H](Oc2cc(C#N)ccc2[O-])CC(=O)O1 ZINC001227345216 975365764 /nfs/dbraw/zinc/36/57/64/975365764.db2.gz LSXSRQUKYCMXQT-JTQLQIEISA-N -1 3 245.234 1.862 20 30 BDEDHM N#Cc1ccc([O-])c(OC[C@H]2CCCO2)c1 ZINC001227345130 975366172 /nfs/dbraw/zinc/36/61/72/975366172.db2.gz KMQSFUOTQQHBHR-SNVBAGLBSA-N -1 3 219.240 1.822 20 30 BDEDHM C=CC(C=C)Oc1ncc([N+](=O)[O-])c2nc[n-]c21 ZINC001227692281 975618632 /nfs/dbraw/zinc/61/86/32/975618632.db2.gz VTESRRPOPHHMNW-UHFFFAOYSA-N -1 3 246.226 1.986 20 30 BDEDHM C#CC[C@@H](C)Oc1nc(C(=O)OC)ccc1[O-] ZINC001227819515 975711085 /nfs/dbraw/zinc/71/10/85/975711085.db2.gz CFMOJYLUDATKOR-MRVPVSSYSA-N -1 3 235.239 1.364 20 30 BDEDHM C#CC[C@@H](C)Oc1ccccc1-c1nnn[n-]1 ZINC001229952298 977036161 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CSJCKIOXNRAEOE-UHFFFAOYSA-N -1 3 210.277 1.918 20 30 BDEDHM N#C[C@@H](c1ccccc1)[C@@H]1CCCN1CC(=O)[O-] ZINC000819084484 586929456 /nfs/dbraw/zinc/92/94/56/586929456.db2.gz SKWCAXWEKLOMNE-STQMWFEESA-N -1 3 244.294 1.843 20 30 BDEDHM C#C[C@@H](C)OC(=O)c1sccc1-c1nnn[n-]1 ZINC000819688645 586985816 /nfs/dbraw/zinc/98/58/16/586985816.db2.gz LJVSVYWCDHYZSY-ZCFIWIBFSA-N -1 3 248.267 1.107 20 30 BDEDHM C#CCNc1cccc(-c2nnn[n-]2)c1C ZINC000819702194 586987561 /nfs/dbraw/zinc/98/75/61/586987561.db2.gz SNNOROIWJKMZJK-UHFFFAOYSA-N -1 3 213.244 1.220 20 30 BDEDHM C#CCNc1cccc(-c2nn[n-]n2)c1C ZINC000819702194 586987563 /nfs/dbraw/zinc/98/75/63/586987563.db2.gz SNNOROIWJKMZJK-UHFFFAOYSA-N -1 3 213.244 1.220 20 30 BDEDHM C=CCOC(=O)c1cc(-c2nnn[n-]2)cs1 ZINC000819750240 586987973 /nfs/dbraw/zinc/98/79/73/586987973.db2.gz AWLVXVFWKOUTHO-UHFFFAOYSA-N -1 3 236.256 1.271 20 30 BDEDHM C=CCOC(=O)c1cc(-c2nn[n-]n2)cs1 ZINC000819750240 586987976 /nfs/dbraw/zinc/98/79/76/586987976.db2.gz AWLVXVFWKOUTHO-UHFFFAOYSA-N 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584092930 /nfs/dbraw/zinc/09/29/30/584092930.db2.gz LDZNDDQPFCVCBO-SNVBAGLBSA-N -1 3 247.298 1.235 20 30 BDEDHM C=C(C)C(C)(C)C(=O)NCc1nc(C)cc(=O)[n-]1 ZINC000898258029 584102690 /nfs/dbraw/zinc/10/26/90/584102690.db2.gz IMJKTZSZSQPRPJ-UHFFFAOYSA-N -1 3 249.314 1.709 20 30 BDEDHM C=C[C@@](C)(CC)C(=O)NCc1nc(C)cc(=O)[n-]1 ZINC000898261026 584103300 /nfs/dbraw/zinc/10/33/00/584103300.db2.gz ARDRZNZSNHKYAV-ZDUSSCGKSA-N -1 3 249.314 1.709 20 30 BDEDHM CCCCCCN([O-])C(=O)[C@@H]1C[C@H]1OC ZINC000900680117 584340755 /nfs/dbraw/zinc/34/07/55/584340755.db2.gz YHLBEBXHALDVDC-NXEZZACHSA-N -1 3 215.293 1.819 20 30 BDEDHM CC(=NN1CCC1)c1ccc(F)c([O-])c1 ZINC000901269199 584418846 /nfs/dbraw/zinc/41/88/46/584418846.db2.gz GPWQBCMPUIUCBK-UHFFFAOYSA-N -1 3 208.236 1.961 20 30 BDEDHM C[C@@H]1COC(=O)C1=N[N-]c1cc(F)ccc1F ZINC000901320312 584430017 /nfs/dbraw/zinc/43/00/17/584430017.db2.gz MLVRTEANINEVPJ-ZCFIWIBFSA-N -1 3 240.209 1.926 20 30 BDEDHM Cc1ccc2occ(CC(=O)N[O-])c2c1 ZINC000901368099 584433524 /nfs/dbraw/zinc/43/35/24/584433524.db2.gz SLPKYHCXQAAPDK-UHFFFAOYSA-N -1 3 205.213 1.789 20 30 BDEDHM C=CCN(CC(=O)[O-])Cc1cccc(F)c1N ZINC000901586776 584465152 /nfs/dbraw/zinc/46/51/52/584465152.db2.gz QIVIXRBKZADJEJ-UHFFFAOYSA-N -1 3 238.262 1.481 20 30 BDEDHM CCc1noc([N-]Cc2cccc(C#N)n2)n1 ZINC000902097849 584525291 /nfs/dbraw/zinc/52/52/91/584525291.db2.gz QOTJYOLMQIDLSU-UHFFFAOYSA-N -1 3 229.243 1.511 20 30 BDEDHM CC(C)(C)[C@H](C#N)[N-]S(=O)(=O)CC1(F)CC1 ZINC000903609399 584785026 /nfs/dbraw/zinc/78/50/26/584785026.db2.gz CMGNPMTXNMFGBX-QMMMGPOBSA-N -1 3 248.323 1.346 20 30 BDEDHM CSCC(=O)N([O-])Cc1ccc(F)cc1 ZINC000904175048 584846012 /nfs/dbraw/zinc/84/60/12/584846012.db2.gz NIKGMLHZKUSWEC-UHFFFAOYSA-N -1 3 229.276 1.907 20 30 BDEDHM CCCCN([O-])C(=O)[C@H](NC(C)=O)C(C)C ZINC000904207740 584846621 /nfs/dbraw/zinc/84/66/21/584846621.db2.gz AWQDOQSPJJGWAR-SNVBAGLBSA-N -1 3 230.308 1.165 20 30 BDEDHM CCCCCCN([O-])C(=O)[C@@H](CC)NC(C)=O ZINC000904207027 584846779 /nfs/dbraw/zinc/84/67/79/584846779.db2.gz NZZVQNVYRSEHII-LLVKDONJSA-N -1 3 244.335 1.699 20 30 BDEDHM CCCCN([O-])C(=O)c1cc(C)nn1C ZINC000904208651 584847169 /nfs/dbraw/zinc/84/71/69/584847169.db2.gz FFVYFDYKBYEDKN-UHFFFAOYSA-N -1 3 211.265 1.360 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1CSCCS1 ZINC000904210147 584847683 /nfs/dbraw/zinc/84/76/83/584847683.db2.gz HKBOEFOQGUMBDQ-QMMMGPOBSA-N -1 3 235.374 1.853 20 30 BDEDHM CCCCN([O-])C(=O)c1cnn2ccc(C)nc12 ZINC000904210275 584847801 /nfs/dbraw/zinc/84/78/01/584847801.db2.gz JYCVSTGGVGWAEA-UHFFFAOYSA-N -1 3 248.286 1.669 20 30 BDEDHM CCCCN([O-])C(=O)CCNC(=O)CC(C)C ZINC000904210219 584847878 /nfs/dbraw/zinc/84/78/78/584847878.db2.gz IMLVETRMNYTLIN-UHFFFAOYSA-N -1 3 244.335 1.557 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000904209046 584847985 /nfs/dbraw/zinc/84/79/85/584847985.db2.gz RDMKRIUELWOBOI-SECBINFHSA-N -1 3 240.303 1.015 20 30 BDEDHM CCCCN([O-])C(=O)c1cc(OC)ccn1 ZINC000904210328 584848020 /nfs/dbraw/zinc/84/80/20/584848020.db2.gz LRWLILUBOUKFOD-UHFFFAOYSA-N -1 3 224.260 1.722 20 30 BDEDHM CCCCN([O-])C(=O)CCCN(C)C(=O)OC ZINC000904210472 584848161 /nfs/dbraw/zinc/84/81/61/584848161.db2.gz RCXJHQSGSHTVRJ-UHFFFAOYSA-N -1 3 246.307 1.483 20 30 BDEDHM CCCCN([O-])C(=O)CC[C@@H]1CCOC1 ZINC000904210418 584848422 /nfs/dbraw/zinc/84/84/22/584848422.db2.gz PHEHRSLWPRODBD-SNVBAGLBSA-N -1 3 215.293 1.821 20 30 BDEDHM CCCCN([O-])C(=O)c1cc(C#N)c[nH]1 ZINC000904210718 584848513 /nfs/dbraw/zinc/84/85/13/584848513.db2.gz YXYNVWUYFTZWEW-UHFFFAOYSA-N -1 3 207.233 1.518 20 30 BDEDHM CCCCCCN([O-])C(=O)[C@H](C)NC(=O)OC ZINC000904203891 584851744 /nfs/dbraw/zinc/85/17/44/584851744.db2.gz ACTDPHJTEOSUSR-VIFPVBQESA-N -1 3 246.307 1.529 20 30 BDEDHM CCCCN([O-])C(=O)c1coc(C#N)c1 ZINC000904215507 584852756 /nfs/dbraw/zinc/85/27/56/584852756.db2.gz ATHGSLKVVFNGGJ-UHFFFAOYSA-N -1 3 208.217 1.783 20 30 BDEDHM CCCCCCN([O-])C(=O)C1=COCCO1 ZINC000904205344 584852897 /nfs/dbraw/zinc/85/28/97/584852897.db2.gz INPPOYSKWQFUEV-UHFFFAOYSA-N -1 3 229.276 1.673 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1CCSC1 ZINC000904211811 584854154 /nfs/dbraw/zinc/85/41/54/584854154.db2.gz DTBGIUSDZAHUIN-QMMMGPOBSA-N -1 3 203.307 1.757 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1CCn2cncc2C1 ZINC000904212125 584854587 /nfs/dbraw/zinc/85/45/87/584854587.db2.gz KEXFQEOAHKILSP-JTQLQIEISA-N -1 3 237.303 1.463 20 30 BDEDHM CCCCN([O-])C(=O)COC(C)(C)C ZINC000904211904 584854774 /nfs/dbraw/zinc/85/47/74/584854774.db2.gz GIOQRWDROAFWRV-UHFFFAOYSA-N -1 3 203.282 1.819 20 30 BDEDHM CCCCN([O-])C(=O)[C@@]1(C)CCCOC1 ZINC000904212114 584854778 /nfs/dbraw/zinc/85/47/78/584854778.db2.gz JTNMEZWLNQDQMW-NSHDSACASA-N -1 3 215.293 1.821 20 30 BDEDHM CCCCN([O-])C(=O)C1(CCOC)CC1 ZINC000904212116 584854876 /nfs/dbraw/zinc/85/48/76/584854876.db2.gz JXAUBMLAERCAKY-UHFFFAOYSA-N -1 3 215.293 1.821 20 30 BDEDHM CCCCN([O-])C(=O)C1=C(C)OCCS1 ZINC000904213097 584855019 /nfs/dbraw/zinc/85/50/19/584855019.db2.gz LJAJSDJOFJOGKF-UHFFFAOYSA-N -1 3 231.317 1.999 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1CCC[C@H](C(N)=O)C1 ZINC000904213249 584855082 /nfs/dbraw/zinc/85/50/82/584855082.db2.gz MGTGEKAVMZIURD-VHSXEESVSA-N -1 3 242.319 1.296 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1CCC[C@H](C(N)=O)C1 ZINC000904213248 584855290 /nfs/dbraw/zinc/85/52/90/584855290.db2.gz MGTGEKAVMZIURD-UWVGGRQHSA-N -1 3 242.319 1.296 20 30 BDEDHM CCCCN([O-])C(=O)[C@@](C)(OC)C1CC1 ZINC000904213687 584855592 /nfs/dbraw/zinc/85/55/92/584855592.db2.gz XCVHNYCIUNZOGG-NSHDSACASA-N -1 3 215.293 1.819 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1CCCCN(C)C1=O ZINC000904214505 584855634 /nfs/dbraw/zinc/85/56/34/584855634.db2.gz BHOMHLAJUAWBGS-SNVBAGLBSA-N -1 3 242.319 1.263 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1O[C@@H](C)C[C@H]1C ZINC000904213614 584855819 /nfs/dbraw/zinc/85/58/19/584855819.db2.gz USEVHGKFRGZWKP-KXUCPTDWSA-N -1 3 215.293 1.818 20 30 BDEDHM CCCCN([O-])C(=O)c1nnn(C(C)C)c1C ZINC000904213641 584855887 /nfs/dbraw/zinc/85/58/87/584855887.db2.gz VOZITZIDPZRZEQ-UHFFFAOYSA-N -1 3 240.307 1.799 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1CCc2nc[nH]c2C1 ZINC000904214657 584856054 /nfs/dbraw/zinc/85/60/54/584856054.db2.gz IKHGVDLSJGJAEH-VIFPVBQESA-N -1 3 237.303 1.533 20 30 BDEDHM CCCCN([O-])C(=O)[C@H]1CCc2[nH]cnc2C1 ZINC000904214657 584856055 /nfs/dbraw/zinc/85/60/55/584856055.db2.gz IKHGVDLSJGJAEH-VIFPVBQESA-N -1 3 237.303 1.533 20 30 BDEDHM COCCN(C)[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000831710495 584910806 /nfs/dbraw/zinc/91/08/06/584910806.db2.gz YORJPRYGEHUXGR-LBPRGKRZSA-N -1 3 248.282 1.262 20 30 BDEDHM CC(=NOC(C)C)c1c(C)[nH]c(=O)[n-]c1=O ZINC000835004692 584917520 /nfs/dbraw/zinc/91/75/20/584917520.db2.gz WEAOXELKYQFXMJ-UHFFFAOYSA-N -1 3 225.248 1.345 20 30 BDEDHM [O-]c1nncc(NN=C2CCOC2)c1Cl ZINC000731926109 584931773 /nfs/dbraw/zinc/93/17/73/584931773.db2.gz LWEQQEAQUWGJHZ-UHFFFAOYSA-N -1 3 228.639 1.024 20 30 BDEDHM O=c1[n-]ncc(N=NC2CCOC2)c1Cl ZINC000731926109 584931774 /nfs/dbraw/zinc/93/17/74/584931774.db2.gz LWEQQEAQUWGJHZ-UHFFFAOYSA-N -1 3 228.639 1.024 20 30 BDEDHM C[C@@H]1COCC[C@H]1OC(=O)c1ccc(C#N)[n-]1 ZINC000835773945 584932416 /nfs/dbraw/zinc/93/24/16/584932416.db2.gz KHGMPQGYGUQGLR-LDYMZIIASA-N -1 3 234.255 1.468 20 30 BDEDHM COc1cccc([O-])c1/C=N\CC1(C)COC1 ZINC000732925661 584941873 /nfs/dbraw/zinc/94/18/73/584941873.db2.gz CEGBDENPCZXUTR-NSIKDUERSA-N -1 3 235.283 1.856 20 30 BDEDHM CC(C#N)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000736202653 584991445 /nfs/dbraw/zinc/99/14/45/584991445.db2.gz PFJMFIWUHOIVKF-SCZZXKLOSA-N -1 3 232.239 1.088 20 30 BDEDHM CC(C#N)C(=O)NCCCCCCC(=O)[O-] ZINC000736202384 584991693 /nfs/dbraw/zinc/99/16/93/584991693.db2.gz MZCPSIWTMZIXAR-VIFPVBQESA-N -1 3 226.276 1.297 20 30 BDEDHM CC(C#N)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000736203533 584992024 /nfs/dbraw/zinc/99/20/24/584992024.db2.gz TXFMPXPBKDYOOQ-SECBINFHSA-N -1 3 246.266 1.203 20 30 BDEDHM C=C[C@@H](C)NCc1ccc(-c2nnn[n-]2)s1 ZINC000819730419 585005410 /nfs/dbraw/zinc/00/54/10/585005410.db2.gz ZFHZFROQCWFGPR-SSDOTTSWSA-N -1 3 235.316 1.592 20 30 BDEDHM C[C@@H](C#N)OC(=O)Cc1ccc([O-])c(F)c1 ZINC000838141972 585047157 /nfs/dbraw/zinc/04/71/57/585047157.db2.gz UOMOZSPUYFYOJR-ZETCQYMHSA-N -1 3 223.203 1.529 20 30 BDEDHM COCCON=Cc1c([O-])cccc1OC ZINC000748788755 585196194 /nfs/dbraw/zinc/19/61/94/585196194.db2.gz JMXYVOJMOJZRET-UHFFFAOYSA-N -1 3 225.244 1.398 20 30 BDEDHM COC[C@@H](C#N)OC(=O)c1ccc([O-])cc1C ZINC000751474618 585231248 /nfs/dbraw/zinc/23/12/48/585231248.db2.gz NEXOYGSZUOZBNP-SNVBAGLBSA-N -1 3 235.239 1.396 20 30 BDEDHM C[C@H]1CN(C)CC1N=Nc1ccc(C(=O)[O-])cc1 ZINC000752156788 585242945 /nfs/dbraw/zinc/24/29/45/585242945.db2.gz GJLPPXONDYKROA-VIFPVBQESA-N -1 3 247.298 1.734 20 30 BDEDHM N#Cc1ccc(C(=O)OC[C@@H]2CCCOC2)[n-]1 ZINC000752481720 585246607 /nfs/dbraw/zinc/24/66/07/585246607.db2.gz OWTLNUZGAZCJSK-SECBINFHSA-N -1 3 234.255 1.470 20 30 BDEDHM Cc1ccncc1COC(=O)c1ccc(C#N)[n-]1 ZINC000752518742 585247486 /nfs/dbraw/zinc/24/74/86/585247486.db2.gz DUNVDNGGTNCUIJ-UHFFFAOYSA-N -1 3 241.250 1.947 20 30 BDEDHM C#CCOCCC(=O)Nc1nc(C)ccc1[O-] ZINC000753470170 585259326 /nfs/dbraw/zinc/25/93/26/585259326.db2.gz LIGUORHLTBVBAY-UHFFFAOYSA-N -1 3 234.255 1.074 20 30 BDEDHM CC[C@@H](C)NN=C1c2ccc([O-])cc2NC1=O ZINC000790184266 585297284 /nfs/dbraw/zinc/29/72/84/585297284.db2.gz UAFVXTCKUFYNTE-SSDOTTSWSA-N -1 3 233.271 1.437 20 30 BDEDHM C#CCO[N-]C(=O)Cc1cccc(C2CC2)c1 ZINC000839774818 585341122 /nfs/dbraw/zinc/34/11/22/585341122.db2.gz CDRCXPXIWKFUPB-UHFFFAOYSA-N -1 3 229.279 1.788 20 30 BDEDHM O=C1[N-]c2c(cccc2F)C1=NOCC(F)F ZINC000758906421 585362310 /nfs/dbraw/zinc/36/23/10/585362310.db2.gz GRVIRPPTWGBYDP-UHFFFAOYSA-N -1 3 244.172 1.764 20 30 BDEDHM [O-]c1ccc(CN=Nc2ncc(F)cn2)nc1 ZINC000760253556 585387763 /nfs/dbraw/zinc/38/77/63/585387763.db2.gz IWTLBMHWASDXEL-UHFFFAOYSA-N -1 3 233.206 1.162 20 30 BDEDHM CO[C@](C)(C(=O)N[O-])c1ccccc1F ZINC000760788666 585397219 /nfs/dbraw/zinc/39/72/19/585397219.db2.gz USOMFGBPMIFKNT-JTQLQIEISA-N -1 3 213.208 1.193 20 30 BDEDHM COc1cccc([O-])c1C=NNc1cnn(C)c1 ZINC000761867012 585421196 /nfs/dbraw/zinc/42/11/96/585421196.db2.gz ADBNHJXEBXXZLR-UHFFFAOYSA-N -1 3 246.270 1.580 20 30 BDEDHM Cn1cc(NN=Cc2cccc(O)c2[O-])cn1 ZINC000761869983 585421212 /nfs/dbraw/zinc/42/12/12/585421212.db2.gz PDWKNDJJVDKGKQ-UHFFFAOYSA-N -1 3 232.243 1.277 20 30 BDEDHM C=CC1CCN(Cc2nc(C)cc(=O)[n-]2)CC1 ZINC000761877505 585421743 /nfs/dbraw/zinc/42/17/43/585421743.db2.gz ZHUJSQDDOSQOQY-UHFFFAOYSA-N -1 3 233.315 1.889 20 30 BDEDHM CC#CC/N=C\c1c([O-])cccc1OC ZINC000762438120 585432291 /nfs/dbraw/zinc/43/22/91/585432291.db2.gz XVQUIKCFPDOMRS-LCYFTJDESA-N -1 3 203.241 1.843 20 30 BDEDHM CC#CC/N=C/c1ccc(O)c([O-])c1O ZINC000762438194 585432380 /nfs/dbraw/zinc/43/23/80/585432380.db2.gz YGVBUXMKZFTMHI-KPKJPENVSA-N -1 3 205.213 1.246 20 30 BDEDHM CC#CC(=O)NCc1ccc([O-])c(F)c1 ZINC000764630478 585469498 /nfs/dbraw/zinc/46/94/98/585469498.db2.gz HYLDULOWKQLGSN-UHFFFAOYSA-N -1 3 207.204 1.171 20 30 BDEDHM CC(=NNC(=N)N)c1ccc([O-])c(Cl)c1 ZINC000768772841 585543363 /nfs/dbraw/zinc/54/33/63/585543363.db2.gz KASMRIJCVFXMJU-UHFFFAOYSA-N -1 3 226.667 1.253 20 30 BDEDHM C#C[C@@H](C)N(C)C(=O)c1cc2n[n-]nc2cc1F ZINC000769644722 585560797 /nfs/dbraw/zinc/56/07/97/585560797.db2.gz LRFAPURAVUYOHJ-SSDOTTSWSA-N -1 3 246.245 1.191 20 30 BDEDHM C#C[C@H](C)[N-]S(=O)(=O)c1cncc(Cl)c1 ZINC000770364120 585573386 /nfs/dbraw/zinc/57/33/86/585573386.db2.gz JAXFXCDUPLOCMU-ZETCQYMHSA-N -1 3 244.703 1.035 20 30 BDEDHM C[C@@H]1OCC[C@H]1OC(=O)c1ccc(C#N)[n-]1 ZINC000771048616 585588745 /nfs/dbraw/zinc/58/87/45/585588745.db2.gz YFYHBHFWLSKICA-OIBJUYFYSA-N -1 3 220.228 1.221 20 30 BDEDHM COc1cccc([O-])c1C=NNC[C@@H](C)C#N ZINC000771098293 585590385 /nfs/dbraw/zinc/59/03/85/585590385.db2.gz KJZFZKSWSZABRG-VIFPVBQESA-N -1 3 233.271 1.484 20 30 BDEDHM C#C[C@@H](C)/N=C/c1ccc(O)c([O-])c1O ZINC000773904425 585646147 /nfs/dbraw/zinc/64/61/47/585646147.db2.gz FRZUQYJFSUHNKL-LFKKQGMHSA-N -1 3 205.213 1.244 20 30 BDEDHM CC(C)[C@@H]1CC(=NN=c2cc[n-]n2C)CCO1 ZINC000774412448 585657768 /nfs/dbraw/zinc/65/77/68/585657768.db2.gz OOIIFMWHRHVOFO-NSHDSACASA-N -1 3 236.319 1.445 20 30 BDEDHM CC(=NN=c1cc[n-]n1C)c1cncc(C)c1 ZINC000774411406 585657830 /nfs/dbraw/zinc/65/78/30/585657830.db2.gz KBEPCYJVPYGYOA-UHFFFAOYSA-N -1 3 229.287 1.382 20 30 BDEDHM CCc1ccc(C(C)=NN=c2cc[n-]n2C)o1 ZINC000774411238 585657942 /nfs/dbraw/zinc/65/79/42/585657942.db2.gz FPNMKVLEZSJWTC-UHFFFAOYSA-N -1 3 232.287 1.834 20 30 BDEDHM Cc1cc(Cl)cc(C=NN[C@H](C)CO)c1[O-] ZINC000774588600 585661484 /nfs/dbraw/zinc/66/14/84/585661484.db2.gz RTLWIUSYNDLRSM-MRVPVSSYSA-N -1 3 242.706 1.658 20 30 BDEDHM O=C(C#Cc1ccccc1)[N-]OC1CCOCC1 ZINC000775244049 585674136 /nfs/dbraw/zinc/67/41/36/585674136.db2.gz KZGZZPBLMGAXFU-UHFFFAOYSA-N -1 3 245.278 1.265 20 30 BDEDHM Cc1ccc(F)cc1C=NN1CC(=O)[N-]C1=O ZINC000777880601 585722063 /nfs/dbraw/zinc/72/20/63/585722063.db2.gz XOUFFFNNBCETMT-UHFFFAOYSA-N -1 3 235.218 1.020 20 30 BDEDHM COC[C@H](C)NN=Cc1ccccc1[O-] ZINC000777901079 585723120 /nfs/dbraw/zinc/72/31/20/585723120.db2.gz HVIINLMKLHMJMN-VIFPVBQESA-N -1 3 208.261 1.351 20 30 BDEDHM COC[C@@H](C)NN=Cc1ccccc1[O-] ZINC000777901078 585723132 /nfs/dbraw/zinc/72/31/32/585723132.db2.gz HVIINLMKLHMJMN-SECBINFHSA-N -1 3 208.261 1.351 20 30 BDEDHM N#Cc1cccc(COC(=O)c2cnn[n-]2)c1 ZINC000805604236 585729832 /nfs/dbraw/zinc/72/98/32/585729832.db2.gz AJKBWHLIEOBRHC-UHFFFAOYSA-N -1 3 228.211 1.033 20 30 BDEDHM N#Cc1cccc(COC(=O)c2c[n-]nn2)c1 ZINC000805604236 585729833 /nfs/dbraw/zinc/72/98/33/585729833.db2.gz AJKBWHLIEOBRHC-UHFFFAOYSA-N -1 3 228.211 1.033 20 30 BDEDHM C[C@@H]1C[C@@H](COC(=O)c2ccc(C#N)[n-]2)CCO1 ZINC000778364188 585732457 /nfs/dbraw/zinc/73/24/57/585732457.db2.gz QSIJFHFHVTWVIH-ZJUUUORDSA-N -1 3 248.282 1.858 20 30 BDEDHM N#CCc1ccc(COC(=O)c2cnn[n-]2)cc1 ZINC000805606527 585733349 /nfs/dbraw/zinc/73/33/49/585733349.db2.gz JDRFBGUNBXWNGY-UHFFFAOYSA-N -1 3 242.238 1.228 20 30 BDEDHM N#CCc1ccc(COC(=O)c2c[n-]nn2)cc1 ZINC000805606527 585733350 /nfs/dbraw/zinc/73/33/50/585733350.db2.gz JDRFBGUNBXWNGY-UHFFFAOYSA-N -1 3 242.238 1.228 20 30 BDEDHM COc1cccc([O-])c1C=NNc1ccncc1 ZINC000779812027 585766490 /nfs/dbraw/zinc/76/64/90/585766490.db2.gz WTPUAHNLKVLRIP-UHFFFAOYSA-N -1 3 243.266 1.664 20 30 BDEDHM CC[C@@H](CO)/N=C/c1c([O-])cccc1OC ZINC000780147827 585773144 /nfs/dbraw/zinc/77/31/44/585773144.db2.gz AKBAREYQNJAPGD-PBJWJZLWSA-N -1 3 223.272 1.591 20 30 BDEDHM [O-]c1ccc(CN=Nc2ncncc2Cl)nc1 ZINC000780278504 585776547 /nfs/dbraw/zinc/77/65/47/585776547.db2.gz BNTNGFJKWKYFBG-UHFFFAOYSA-N -1 3 249.661 1.677 20 30 BDEDHM C=C[C@H](C)NC(=O)c1ccc(C)c(O)c1[O-] ZINC000780966473 585787502 /nfs/dbraw/zinc/78/75/02/585787502.db2.gz GUQMCBIKJDHKQW-QMMMGPOBSA-N -1 3 221.256 1.711 20 30 BDEDHM O=c1nc(C=N[O-])ccn1CC1CCCCC1 ZINC000781615480 585800642 /nfs/dbraw/zinc/80/06/42/585800642.db2.gz YAFVJPWOKMEKNF-UHFFFAOYSA-N -1 3 235.287 1.632 20 30 BDEDHM CC#CCCOC(=O)c1ccc(C#N)[n-]1 ZINC000782147482 585808584 /nfs/dbraw/zinc/80/85/84/585808584.db2.gz 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1.361 20 30 BDEDHM [O-]c1c(O)cccc1C=NNCCC(F)(F)F ZINC000794553761 586044063 /nfs/dbraw/zinc/04/40/63/586044063.db2.gz YREMGQJKXAEWCF-UHFFFAOYSA-N -1 3 248.204 1.974 20 30 BDEDHM Cc1ncc(CO)c(/C=N\[C@@H]2CC[C@@H]2C)c1[O-] ZINC000794676295 586046257 /nfs/dbraw/zinc/04/62/57/586046257.db2.gz LSZIACYBTQZDJU-HPODOWBZSA-N -1 3 234.299 1.805 20 30 BDEDHM CCC(=N[N-]S(C)(=O)=O)c1cccc(C)c1 ZINC000794917556 586054581 /nfs/dbraw/zinc/05/45/81/586054581.db2.gz FBKXJJLQZZFJFH-UHFFFAOYSA-N -1 3 240.328 1.658 20 30 BDEDHM COCCN(C)N=Cc1cc(Cl)ccc1[O-] ZINC000794971872 586059811 /nfs/dbraw/zinc/05/98/11/586059811.db2.gz UDKHSMUAQAZISC-UHFFFAOYSA-N -1 3 242.706 1.958 20 30 BDEDHM C=CCNN=Cc1ccc(OCC)cc1[O-] ZINC000794998580 586063348 /nfs/dbraw/zinc/06/33/48/586063348.db2.gz NEKTYLZCGNXODR-UHFFFAOYSA-N -1 3 220.272 1.900 20 30 BDEDHM COCCCON=C1COc2cc([O-])ccc21 ZINC000795051109 586065315 /nfs/dbraw/zinc/06/53/15/586065315.db2.gz NEWIGMGTVYBJJA-UHFFFAOYSA-N -1 3 237.255 1.542 20 30 BDEDHM 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/nfs/dbraw/zinc/69/45/60/586694560.db2.gz WUQGXYPFVYMACV-UHFFFAOYSA-N -1 3 222.166 1.290 20 30 BDEDHM C#CCCCCNc1ncccc1-c1nnn[n-]1 ZINC000819692972 586986431 /nfs/dbraw/zinc/98/64/31/586986431.db2.gz LSRUWFWBIOKCPQ-UHFFFAOYSA-N -1 3 242.286 1.477 20 30 BDEDHM C#CCCCCNc1ncccc1-c1nn[n-]n1 ZINC000819692972 586986433 /nfs/dbraw/zinc/98/64/33/586986433.db2.gz LSRUWFWBIOKCPQ-UHFFFAOYSA-N -1 3 242.286 1.477 20 30 BDEDHM C=C[C@H](C)NC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000819729065 586989180 /nfs/dbraw/zinc/98/91/80/586989180.db2.gz BFYMPVYQQUMQLF-QMMMGPOBSA-N -1 3 243.270 1.171 20 30 BDEDHM C=C[C@H](C)NC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000819729065 586989181 /nfs/dbraw/zinc/98/91/81/586989181.db2.gz BFYMPVYQQUMQLF-QMMMGPOBSA-N -1 3 243.270 1.171 20 30 BDEDHM CC1(C(=O)N[C@H]2CCN([O-])C2=O)CCCCC1 ZINC000820144125 587026893 /nfs/dbraw/zinc/02/68/93/587026893.db2.gz SHMIMNACXDMEAJ-VIFPVBQESA-N -1 3 240.303 1.063 20 30 BDEDHM CCCCCCC(=O)N[C@H]1CCN([O-])C1=O ZINC000820156508 587029492 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587171051 /nfs/dbraw/zinc/17/10/51/587171051.db2.gz JEURCYUNKIAFGQ-SECBINFHSA-N -1 3 234.324 1.257 20 30 BDEDHM C#CCCN1CCCC[C@H]1CNC(=O)[O-] ZINC000823444197 587222215 /nfs/dbraw/zinc/22/22/15/587222215.db2.gz FNMYBFABOMOIQV-JTQLQIEISA-N -1 3 210.277 1.132 20 30 BDEDHM C=CCC[C@H](O)CN1CCC[C@H]1CNC(=O)[O-] ZINC000823497173 587227620 /nfs/dbraw/zinc/22/76/20/587227620.db2.gz XOUGCIRHOUNKEL-QWRGUYRKSA-N -1 3 242.319 1.046 20 30 BDEDHM C#CCCCCCn1cc(-c2nnn[n-]2)cn1 ZINC000823842255 587242440 /nfs/dbraw/zinc/24/24/40/587242440.db2.gz ZTOMKCQOAUBBOL-UHFFFAOYSA-N -1 3 230.275 1.257 20 30 BDEDHM C#CCCCCCn1cc(-c2nn[n-]n2)cn1 ZINC000823842255 587242441 /nfs/dbraw/zinc/24/24/41/587242441.db2.gz ZTOMKCQOAUBBOL-UHFFFAOYSA-N -1 3 230.275 1.257 20 30 BDEDHM C#CCCOc1c(C)cc(-c2nnn[n-]2)cc1C ZINC000823845501 587243030 /nfs/dbraw/zinc/24/30/30/587243030.db2.gz VJWPAIGCUDHOGI-UHFFFAOYSA-N -1 3 242.282 1.886 20 30 BDEDHM C#CCCOc1c(C)cc(-c2nn[n-]n2)cc1C ZINC000823845501 587243032 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20 30 BDEDHM Cn1cc(CNc2cccc(/C=N/[O-])c2)cn1 ZINC001161856293 964793438 /nfs/dbraw/zinc/79/34/38/964793438.db2.gz ZNAVCUCYUOBZCU-OVCLIPMQSA-N -1 3 230.271 1.840 20 30 BDEDHM Cc1ncc(Nc2nccc(C)c2C#N)c(=O)[n-]1 ZINC001162297501 964914764 /nfs/dbraw/zinc/91/47/64/964914764.db2.gz DIFLELCUZXLWFF-SNVBAGLBSA-N -1 3 241.254 1.072 20 30 BDEDHM Cc1ccc(C#N)c(Nc2cnc(C)[n-]c2=O)n1 ZINC001162297721 964915915 /nfs/dbraw/zinc/91/59/15/964915915.db2.gz HEBFPUJLCFWQOY-JTQLQIEISA-N -1 3 241.254 1.072 20 30 BDEDHM C=C(C)CO[N-]C(=O)Cc1[nH]nc2ccccc21 ZINC001164451080 965888820 /nfs/dbraw/zinc/88/88/20/965888820.db2.gz SLAZPHZDLFPKBF-UHFFFAOYSA-N -1 3 245.282 1.729 20 30 BDEDHM N#Cc1ccnnc1Nc1c([O-])cccc1F ZINC001249990615 967237549 /nfs/dbraw/zinc/23/75/49/967237549.db2.gz NWSSAERXKKVQBI-UHFFFAOYSA-N -1 3 230.202 1.937 20 30 BDEDHM Cn1ncc(Nc2c([O-])cccc2F)c1C#N ZINC001249990109 967238948 /nfs/dbraw/zinc/23/89/48/967238948.db2.gz BTFRONKVNGUTSB-UHFFFAOYSA-N -1 3 232.218 1.880 20 30 BDEDHM N#Cc1ccnnc1[N-]c1cnn2cccnc12 ZINC001205959652 967906926 /nfs/dbraw/zinc/90/69/26/967906926.db2.gz XMELPPDAEWXXNW-UHFFFAOYSA-N -1 3 237.226 1.135 20 30 BDEDHM C=C[C@@](C)(O)CNc1ncc(F)cc1[O-] ZINC001252545468 968780839 /nfs/dbraw/zinc/78/08/39/968780839.db2.gz KBKKLFDDLKGRIR-SNVBAGLBSA-N -1 3 212.224 1.275 20 30 BDEDHM CS(=O)(=O)[N-]c1ccc(C#N)c(Cl)c1F ZINC001252727636 968929254 /nfs/dbraw/zinc/92/92/54/968929254.db2.gz ZEBSVGZXSCNJGW-UHFFFAOYSA-N -1 3 248.666 1.722 20 30 BDEDHM CC(C)[C@H](O)COC(=O)c1cc([O-])cc(C#N)c1 ZINC001327476177 972588324 /nfs/dbraw/zinc/58/83/24/972588324.db2.gz MZJVOUSRGYNJJC-GFCCVEGCSA-N -1 3 249.266 1.438 20 30 BDEDHM Cn1cc(C(=O)Nc2ccc([O-])c(C#N)c2)cn1 ZINC001147284431 973518089 /nfs/dbraw/zinc/51/80/89/973518089.db2.gz QPPPIMAWZUPLID-UHFFFAOYSA-N -1 3 242.238 1.250 20 30 BDEDHM Cc1nc(C#N)c([N-]C(=O)c2cscn2)o1 ZINC001147361127 973564878 /nfs/dbraw/zinc/56/48/78/973564878.db2.gz XHMXBOSFANEORR-UHFFFAOYSA-N -1 3 234.240 1.564 20 30 BDEDHM CCCCCCCNC(=O)c1cnncc1[O-] ZINC001148483834 973846683 /nfs/dbraw/zinc/84/66/83/973846683.db2.gz SWUOCKMOOKLISD-UHFFFAOYSA-N -1 3 237.303 1.882 20 30 BDEDHM C#C[C@H](C)NC(=O)c1ccc([O-])c(C(C)=O)c1 ZINC001148669297 973883158 /nfs/dbraw/zinc/88/31/58/973883158.db2.gz UYLMGUZOKCGXGR-QMMMGPOBSA-N -1 3 231.251 1.346 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1ccc([O-])c(C(C)=O)c1 ZINC001148669296 973885075 /nfs/dbraw/zinc/88/50/75/973885075.db2.gz UYLMGUZOKCGXGR-MRVPVSSYSA-N -1 3 231.251 1.346 20 30 BDEDHM C[C@H]1CN([O-])C(=O)[C@H]1Nc1cccc(/C=N/O)c1 ZINC001171366401 973960962 /nfs/dbraw/zinc/96/09/62/973960962.db2.gz YUBURCGLLLIFPS-LUOORBLQSA-N -1 3 249.270 1.143 20 30 BDEDHM Cc1ccnc(C)c1N[C@@H]1C(=O)N([O-])C[C@@H]1C ZINC001171366018 973968287 /nfs/dbraw/zinc/96/82/87/973968287.db2.gz QJXLXBLRQMXEBN-KWQFWETISA-N -1 3 235.287 1.346 20 30 BDEDHM C[C@H]1CN([O-])C(=O)[C@H]1Nc1ccc(C2CC2)cn1 ZINC001171366092 973968523 /nfs/dbraw/zinc/96/85/23/973968523.db2.gz SGUVBWDAIMEMHM-UFBFGSQYSA-N -1 3 247.298 1.607 20 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1.562 20 30 BDEDHM C#C[C@H](Oc1cc(=O)[n-]c(C)n1)C(C)C ZINC001226511547 974933588 /nfs/dbraw/zinc/93/35/88/974933588.db2.gz GENSNLFFTJSWFJ-VIFPVBQESA-N -1 3 206.245 1.527 20 30 BDEDHM CCCCN([O-])C(=O)c1ccn(CC)n1 ZINC001332492536 975171631 /nfs/dbraw/zinc/17/16/31/975171631.db2.gz IWEAPDRLPUFACK-UHFFFAOYSA-N -1 3 211.265 1.535 20 30 BDEDHM C=C(C)C(=O)OC[C@@H](C)Oc1cc(=O)[n-]cn1 ZINC001226945716 975173822 /nfs/dbraw/zinc/17/38/22/975173822.db2.gz ZQNYYFAMMQEOLJ-MRVPVSSYSA-N -1 3 238.243 1.069 20 30 BDEDHM CCC1=C(Oc2ccc(=O)[n-]n2)C(=O)[C@@H](C)O1 ZINC001227095062 975270948 /nfs/dbraw/zinc/27/09/48/975270948.db2.gz MGWLCUSUAHPPDR-ZCFIWIBFSA-N -1 3 236.227 1.170 20 30 BDEDHM N#Cc1ccc([O-])c(OC[C@H]2CCO2)c1 ZINC001227344867 975364336 /nfs/dbraw/zinc/36/43/36/975364336.db2.gz GBTMMDFUWLDEAG-SECBINFHSA-N -1 3 205.213 1.432 20 30 BDEDHM N#Cc1ccc([O-])c(O[C@H]2CCOC[C@@H]2F)c1 ZINC001227352321 975371697 /nfs/dbraw/zinc/37/16/97/975371697.db2.gz GZAQLIVJAXYSEX-ONGXEEELSA-N -1 3 237.230 1.770 20 30 BDEDHM N#Cc1ccc([O-])c(O[C@H](C[N+](=O)[O-])C2CC2)c1 ZINC001227351719 975373518 /nfs/dbraw/zinc/37/35/18/975373518.db2.gz XWIZWNRMUMKXDH-GFCCVEGCSA-N -1 3 248.238 1.698 20 30 BDEDHM C#CC[C@@H](C)Oc1[nH]c(=S)nc2nc[n-]c21 ZINC001227616552 975581355 /nfs/dbraw/zinc/58/13/55/975581355.db2.gz SCAQCZJMVQLHDN-ZCFIWIBFSA-N -1 3 234.284 1.432 20 30 BDEDHM COC(=O)c1ccc([O-])c(O[C@@H](C)CS)n1 ZINC001227824008 975713536 /nfs/dbraw/zinc/71/35/36/975713536.db2.gz APTXSIDROMADAO-LURJTMIESA-N -1 3 243.284 1.271 20 30 BDEDHM C#CC[C@@H](C)Oc1nnc(-c2cccnc2)[n-]1 ZINC001228696806 976441726 /nfs/dbraw/zinc/44/17/26/976441726.db2.gz CCZHDLVBTHCBAA-SECBINFHSA-N -1 3 228.255 1.657 20 30 BDEDHM C#CC[C@@H](C)Oc1nc(-c2cccnc2)n[n-]1 ZINC001228696806 976441734 /nfs/dbraw/zinc/44/17/34/976441734.db2.gz CCZHDLVBTHCBAA-SECBINFHSA-N -1 3 228.255 1.657 20 30 BDEDHM C#CC[C@@H](C)Oc1n[n-]c(-c2cccnc2)n1 ZINC001228696806 976441746 /nfs/dbraw/zinc/44/17/46/976441746.db2.gz CCZHDLVBTHCBAA-SECBINFHSA-N -1 3 228.255 1.657 20 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N#C[C@@H]1CCN(Cc2cccc([O-])c2F)C1 ZINC001233057348 978456122 /nfs/dbraw/zinc/45/61/22/978456122.db2.gz KJDLJGVJQFUFKF-VIFPVBQESA-N -1 3 220.247 1.877 20 30 BDEDHM C[C@H](CS)Oc1ccc2occ([O-])c2c1 ZINC001233681287 978672648 /nfs/dbraw/zinc/67/26/48/978672648.db2.gz SVCYLYREJGKTKY-SSDOTTSWSA-N -1 3 224.281 1.959 20 30 BDEDHM N#CC1(CNC2CC(CC(=O)[O-])C2)CCC1 ZINC001601056043 978763781 /nfs/dbraw/zinc/76/37/81/978763781.db2.gz NBOUAKUDIJBLEF-UHFFFAOYSA-N -1 3 222.288 1.523 20 30 BDEDHM N#CCCCN[C@@H](C(=O)[O-])c1cccc(O)c1 ZINC001601065438 978767841 /nfs/dbraw/zinc/76/78/41/978767841.db2.gz KICZDHNQOOWPRV-LLVKDONJSA-N -1 3 234.255 1.411 20 30 BDEDHM N#Cc1csc(CN2C[C@H]3[C@H](C(=O)[O-])[C@H]3C2)c1 ZINC001601132496 978778124 /nfs/dbraw/zinc/77/81/24/978778124.db2.gz ZJQRDMGCZVHJRF-URLYPYJESA-N -1 3 248.307 1.382 20 30 BDEDHM C=CCN(C)c1nnc(-c2c[n-]oc2=O)n1CC ZINC001339551363 978870243 /nfs/dbraw/zinc/87/02/43/978870243.db2.gz WRNYDKPRZLWSDU-UHFFFAOYSA-N -1 3 249.274 1.281 20 30 BDEDHM C[C@@]1(C(=O)Nc2ccc([O-])c(C#N)c2)CCCO1 ZINC001180471625 978892951 /nfs/dbraw/zinc/89/29/51/978892951.db2.gz GJIJISCFJKDKAB-ZDUSSCGKSA-N -1 3 246.266 1.771 20 30 BDEDHM C=C[C@@H](Oc1nc2ccsc2[n-]1)C(=O)OC ZINC001234848180 978914302 /nfs/dbraw/zinc/91/43/02/978914302.db2.gz MUEHJROXKAQRAK-SSDOTTSWSA-N -1 3 238.268 1.731 20 30 BDEDHM CC[C@@H](CC#N)NCC1(CC(=O)[O-])CC1 ZINC001595029394 979156457 /nfs/dbraw/zinc/15/64/57/979156457.db2.gz AFRSWWSXNQCLHA-VIFPVBQESA-N -1 3 210.277 1.523 20 30 BDEDHM C#C[C@@H](CC)NCc1cc(C(=O)[O-])n(C)c1 ZINC001602671940 979163042 /nfs/dbraw/zinc/16/30/42/979163042.db2.gz YTEMRXJMKBHJMZ-JTQLQIEISA-N -1 3 220.272 1.225 20 30 BDEDHM C#CC[C@@H](NCc1ccc(Cl)o1)C(=O)[O-] ZINC001602694077 979177195 /nfs/dbraw/zinc/17/71/95/979177195.db2.gz GNWTYPGZLHECRV-MRVPVSSYSA-N -1 3 227.647 1.499 20 30 BDEDHM C=C(C)CCNc1ccc(-c2nnn[n-]2)cn1 ZINC001602758523 979222371 /nfs/dbraw/zinc/22/23/71/979222371.db2.gz KHUGORLUUIRHAR-UHFFFAOYSA-N -1 3 230.275 1.640 20 30 BDEDHM C=C(C)CCNc1ccc(-c2nn[n-]n2)cn1 ZINC001602758523 979222384 /nfs/dbraw/zinc/22/23/84/979222384.db2.gz KHUGORLUUIRHAR-UHFFFAOYSA-N -1 3 230.275 1.640 20 30 BDEDHM C#CC(C)(C)C(=O)Nc1cncc([O-])c1 ZINC001182634292 979569551 /nfs/dbraw/zinc/56/95/51/979569551.db2.gz PVMMNRPPPNDPJN-UHFFFAOYSA-N -1 3 204.229 1.385 20 30 BDEDHM CCNN=C(C)c1ccccc1-c1nnn[n-]1 ZINC001604356792 979625816 /nfs/dbraw/zinc/62/58/16/979625816.db2.gz NKBIPXMUKLAHOV-UHFFFAOYSA-N -1 3 230.275 1.200 20 30 BDEDHM CCNN=C(C)c1ccccc1-c1nn[n-]n1 ZINC001604356792 979625822 /nfs/dbraw/zinc/62/58/22/979625822.db2.gz NKBIPXMUKLAHOV-UHFFFAOYSA-N -1 3 230.275 1.200 20 30 BDEDHM N#C[C@H]1COCCN1Cc1ccc(F)c([O-])c1 ZINC001236707937 979705728 /nfs/dbraw/zinc/70/57/28/979705728.db2.gz MFEZLFZGWHVNCG-JTQLQIEISA-N -1 3 236.246 1.256 20 30 BDEDHM N#CC1CN(Cc2sc(=O)[n-]c2Cl)C1 ZINC001237163128 979823872 /nfs/dbraw/zinc/82/38/72/979823872.db2.gz YJJDFWRXXCILDV-UHFFFAOYSA-N -1 3 229.692 1.457 20 30 BDEDHM N#CC(C(=O)[C@H]1CC[C@H]1C(=O)[O-])c1ccccn1 ZINC001605575869 979893894 /nfs/dbraw/zinc/89/38/94/979893894.db2.gz GFFOXFCQWVIILJ-IVZWLZJFSA-N -1 3 244.250 1.369 20 30 BDEDHM CC[C@](C)(O)CC(=O)Nc1ccc([O-])c(C#N)c1 ZINC001184261968 979992097 /nfs/dbraw/zinc/99/20/97/979992097.db2.gz NHVGFJNQOHMXJP-ZDUSSCGKSA-N -1 3 248.282 1.753 20 30 BDEDHM N#CCC[C@@H](C#N)CN[C@@H]1CC=C(C(=O)[O-])C1 ZINC001608180880 980178745 /nfs/dbraw/zinc/17/87/45/980178745.db2.gz ADHQZOLGTHQXJU-GXSJLCMTSA-N -1 3 233.271 1.193 20 30 BDEDHM N#CCCN1CC[C@H](C(=O)[O-])[C@H]2CCCC[C@H]21 ZINC001608184348 980182133 /nfs/dbraw/zinc/18/21/33/980182133.db2.gz OCGSUTSFHGRSQY-GRYCIOLGSA-N -1 3 236.315 1.865 20 30 BDEDHM N#Cc1cc(NC(=O)c2cc(F)c[nH]2)ccc1[O-] ZINC001188485614 980650314 /nfs/dbraw/zinc/65/03/14/980650314.db2.gz FUFLVPJYKSZTGL-UHFFFAOYSA-N -1 3 245.213 1.983 20 30 BDEDHM N#Cc1cc(NC(=O)c2cccnn2)ccc1[O-] ZINC001188677242 980688179 /nfs/dbraw/zinc/68/81/79/980688179.db2.gz BOISSZWZXPEPSV-UHFFFAOYSA-N -1 3 240.222 1.306 20 30 BDEDHM C=CCCCNC(=O)c1nccc(OC)c1[O-] ZINC001193538213 981358352 /nfs/dbraw/zinc/35/83/52/981358352.db2.gz GWTGVTMTQWWSLW-UHFFFAOYSA-N -1 3 236.271 1.492 20 30 BDEDHM C#C[C@@H](C)N(C)c1cc(C)c(-c2nnn[n-]2)cn1 ZINC001588325559 982131570 /nfs/dbraw/zinc/13/15/70/982131570.db2.gz OOCPUVZYOXEPIV-SECBINFHSA-N -1 3 242.286 1.028 20 30 BDEDHM C#C[C@@H](C)N(C)c1cc(C)c(-c2nn[n-]n2)cn1 ZINC001588325559 982131576 /nfs/dbraw/zinc/13/15/76/982131576.db2.gz OOCPUVZYOXEPIV-SECBINFHSA-N -1 3 242.286 1.028 20 30 BDEDHM C#C[C@](C)(CC)NCc1ccc(-c2nnn[n-]2)o1 ZINC001588325291 982134424 /nfs/dbraw/zinc/13/44/24/982134424.db2.gz JJTSKVUJUNQKQP-GFCCVEGCSA-N -1 3 245.286 1.351 20 30 BDEDHM C(=NOCc1cncc(-c2nnn[n-]2)c1)C1CC1 ZINC001588384584 982158087 /nfs/dbraw/zinc/15/80/87/982158087.db2.gz YGYPIJSKWLKUEM-UHFFFAOYSA-N -1 3 244.258 1.174 20 30 BDEDHM C(=NOCc1cncc(-c2nn[n-]n2)c1)C1CC1 ZINC001588384584 982158091 /nfs/dbraw/zinc/15/80/91/982158091.db2.gz YGYPIJSKWLKUEM-UHFFFAOYSA-N -1 3 244.258 1.174 20 30 BDEDHM C#C[C@H](C)N(C)Cc1cccc(C(=O)[O-])c1 ZINC001588387661 982159855 /nfs/dbraw/zinc/15/98/55/982159855.db2.gz LUAIUJPEDCJZMW-JTQLQIEISA-N -1 3 217.268 1.838 20 30 BDEDHM C=C(C)CN1CCc2c1cccc2-c1nnn[n-]1 ZINC001588429517 982199443 /nfs/dbraw/zinc/19/94/43/982199443.db2.gz CSGPJLFOWAIEIC-UHFFFAOYSA-N -1 3 241.298 1.805 20 30 BDEDHM C=C(C)CN1CCc2c1cccc2-c1nn[n-]n1 ZINC001588429517 982199451 /nfs/dbraw/zinc/19/94/51/982199451.db2.gz CSGPJLFOWAIEIC-UHFFFAOYSA-N -1 3 241.298 1.805 20 30 BDEDHM Cc1ccc([O-])c(C(=O)NCCCCC#N)n1 ZINC001195332513 982243455 /nfs/dbraw/zinc/24/34/55/982243455.db2.gz XCDQKGZTWNTEJW-UHFFFAOYSA-N -1 3 233.271 1.519 20 30 BDEDHM C=CCCCNc1cc(C)c(-c2nnn[n-]2)cn1 ZINC001588600902 982342166 /nfs/dbraw/zinc/34/21/66/982342166.db2.gz SXPBQPGUNBOVHZ-UHFFFAOYSA-N -1 3 244.302 1.948 20 30 BDEDHM C=CCCCNc1cc(C)c(-c2nn[n-]n2)cn1 ZINC001588600902 982342181 /nfs/dbraw/zinc/34/21/81/982342181.db2.gz SXPBQPGUNBOVHZ-UHFFFAOYSA-N -1 3 244.302 1.948 20 30 BDEDHM C=CCCN(C)c1cc(-c2nnn[n-]2)ccn1 ZINC001588603341 982345153 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/nfs/dbraw/zinc/85/59/64/584855964.db2.gz UBWVQSDQZNWHCG-SNVBAGLBSA-N -1 3 243.303 1.548 20 30 BDEDHM CCCCN([O-])C(=O)c1cc(Cl)no1 ZINC000904214619 584856078 /nfs/dbraw/zinc/85/60/78/584856078.db2.gz GMHYVXOFFCWXIC-UHFFFAOYSA-N -1 3 218.640 1.960 20 30 BDEDHM CCCCN([O-])C(=O)c1cc(OCC)no1 ZINC000904214925 584856257 /nfs/dbraw/zinc/85/62/57/584856257.db2.gz SCBKAXUGPRSKRY-UHFFFAOYSA-N -1 3 228.248 1.705 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H](OC)C1CCC1 ZINC000904214792 584856550 /nfs/dbraw/zinc/85/65/50/584856550.db2.gz NFUQWVBEDQTDMO-JTQLQIEISA-N -1 3 215.293 1.819 20 30 BDEDHM C[C@@H]1CN(Cc2ccc(C#N)o2)C[C@H]1C(=O)[O-] ZINC000833629330 584912912 /nfs/dbraw/zinc/91/29/12/584912912.db2.gz IFWKIELZZGLNMQ-LDYMZIIASA-N -1 3 234.255 1.304 20 30 BDEDHM CCON=C1C(=O)[N-]c2c1c(C)ccc2F ZINC000732712876 584940010 /nfs/dbraw/zinc/94/00/10/584940010.db2.gz RLKQNOURFJKKCR-UHFFFAOYSA-N -1 3 222.219 1.827 20 30 BDEDHM CCO[C@H]1CC(=NN=c2cc[n-]n2C)C12CCC2 ZINC000774412480 585030609 /nfs/dbraw/zinc/03/06/09/585030609.db2.gz VPPDONXWUZJTRA-NSHDSACASA-N -1 3 248.330 1.589 20 30 BDEDHM C[C@H](C#N)OC(=O)Cc1ccc([O-])c(F)c1 ZINC000838141970 585047059 /nfs/dbraw/zinc/04/70/59/585047059.db2.gz UOMOZSPUYFYOJR-SSDOTTSWSA-N -1 3 223.203 1.529 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2CCO[C@@H]2C)n1 ZINC000747736252 585183013 /nfs/dbraw/zinc/18/30/13/585183013.db2.gz NWZQDDZAJWTAAB-SSDOTTSWSA-N -1 3 222.248 1.067 20 30 BDEDHM COCCON=C(C)c1ccc([O-])cc1F ZINC000748790853 585196116 /nfs/dbraw/zinc/19/61/16/585196116.db2.gz AYYQRJOUVLJFFN-UHFFFAOYSA-N -1 3 227.235 1.918 20 30 BDEDHM CC(=NN1CC(=O)[N-]C1=O)c1ccsc1 ZINC000749099841 585199254 /nfs/dbraw/zinc/19/92/54/585199254.db2.gz UOBKLRCEUODUCG-UHFFFAOYSA-N -1 3 223.257 1.024 20 30 BDEDHM CCOc1ccc(C=NN[C@@H](C)CO)c([O-])c1 ZINC000749816921 585206725 /nfs/dbraw/zinc/20/67/25/585206725.db2.gz WAITVZYYGJHCAC-VIFPVBQESA-N -1 3 238.287 1.095 20 30 BDEDHM N#Cc1ccc(C(=O)OCCC2CC2)[n-]1 ZINC000752508295 585247237 /nfs/dbraw/zinc/24/72/37/585247237.db2.gz COROVURDKKEHHY-UHFFFAOYSA-N -1 3 204.229 1.843 20 30 BDEDHM C=C[C@@H](C)NC(=O)c1nnc2ccccc2c1[O-] ZINC000757013755 585326817 /nfs/dbraw/zinc/32/68/17/585326817.db2.gz VGLKQESFCJMZOE-MRVPVSSYSA-N -1 3 243.266 1.640 20 30 BDEDHM COc1cc(C(=O)OCCCC#N)ccc1[O-] ZINC000757101768 585328330 /nfs/dbraw/zinc/32/83/30/585328330.db2.gz QRNCLKKCDMTRBA-UHFFFAOYSA-N -1 3 235.239 1.861 20 30 BDEDHM C#CCO[N-]C(=O)[C@@H]1C[C@H]1c1ccccc1OC ZINC000839776685 585341120 /nfs/dbraw/zinc/34/11/20/585341120.db2.gz NGNOLPGSOSWHJJ-NWDGAFQWSA-N -1 3 245.278 1.480 20 30 BDEDHM CC(=NNC1CCOCC1)c1ccccc1[O-] ZINC000757589111 585342460 /nfs/dbraw/zinc/34/24/60/585342460.db2.gz CZBZZQQLMQCLBB-UHFFFAOYSA-N -1 3 234.299 1.885 20 30 BDEDHM C[C@H]1C[C@@H]1CN=Nc1cn[n-]c(=O)c1Cl ZINC000758374106 585355325 /nfs/dbraw/zinc/35/53/25/585355325.db2.gz OFCCTVNWPUVTMH-NTSWFWBYSA-N -1 3 226.667 1.889 20 30 BDEDHM C=CCOCCCC(=O)[N-]OCC(F)F ZINC000759339477 585368893 /nfs/dbraw/zinc/36/88/93/585368893.db2.gz VLPRDJJOOGMJSB-UHFFFAOYSA-N -1 3 223.219 1.282 20 30 BDEDHM C#CCCO[N-]C(=O)Cc1ccc(C)cc1 ZINC000760351824 585390937 /nfs/dbraw/zinc/39/09/37/585390937.db2.gz VFGWWVKNPPBBHW-UHFFFAOYSA-N -1 3 217.268 1.609 20 30 BDEDHM O=C1CN(N=CCCC2CCCCC2)C(=O)[N-]1 ZINC000761785551 585418649 /nfs/dbraw/zinc/41/86/49/585418649.db2.gz IMKXJGQYFTYHCR-UHFFFAOYSA-N -1 3 237.303 1.885 20 30 BDEDHM CCCC[C@H]1CCCC1=N[N-]S(C)(=O)=O ZINC000764704872 585471626 /nfs/dbraw/zinc/47/16/26/585471626.db2.gz SRAXKYPGAHGULJ-VIFPVBQESA-N -1 3 232.349 1.882 20 30 BDEDHM CC(=N[N-]S(C)(=O)=O)c1ccc(Cl)cc1 ZINC000764700938 585471632 /nfs/dbraw/zinc/47/16/32/585471632.db2.gz UOGSIMOGIIBXAI-UHFFFAOYSA-N -1 3 246.719 1.613 20 30 BDEDHM N#CCOC(=O)c1ccc2c(C=O)n[n-]c2c1 ZINC000766191353 585498624 /nfs/dbraw/zinc/49/86/24/585498624.db2.gz ZXYVDECAYWQGOW-UHFFFAOYSA-N -1 3 229.195 1.056 20 30 BDEDHM N#CCOC(=O)c1ccc2c(C=O)[n-]nc2c1 ZINC000766191353 585498625 /nfs/dbraw/zinc/49/86/25/585498625.db2.gz ZXYVDECAYWQGOW-UHFFFAOYSA-N -1 3 229.195 1.056 20 30 BDEDHM CC(=NN1CC(=O)N(C)C1=O)c1ccccc1[O-] ZINC000768379580 585537558 /nfs/dbraw/zinc/53/75/58/585537558.db2.gz PNZBUJSZJCPMPT-UHFFFAOYSA-N -1 3 247.254 1.010 20 30 BDEDHM COc1cccc([O-])c1CN1CCO[C@@H](C#N)C1 ZINC000769339355 585554488 /nfs/dbraw/zinc/55/44/88/585554488.db2.gz WAAVXGARTJDRDH-JTQLQIEISA-N -1 3 248.282 1.125 20 30 BDEDHM CC[C@@H]1C[C@H](C)CCC1=N[N-]S(C)(=O)=O ZINC000769585291 585559994 /nfs/dbraw/zinc/55/99/94/585559994.db2.gz NGRWAYNIBFUOPR-RKDXNWHRSA-N -1 3 232.349 1.738 20 30 BDEDHM C[C@H](C#N)CNN=Cc1ccccc1[O-] ZINC000771096297 585590331 /nfs/dbraw/zinc/59/03/31/585590331.db2.gz CLVBJUOZZFIIEA-SECBINFHSA-N -1 3 203.245 1.475 20 30 BDEDHM C=C(CC)COC(=O)c1cncc([O-])c1 ZINC000773519183 585639137 /nfs/dbraw/zinc/63/91/37/585639137.db2.gz UTCKUPLHPPGCSM-UHFFFAOYSA-N -1 3 207.229 1.910 20 30 BDEDHM CCCc1cccc(C=NN2CC(=O)[N-]C2=O)c1 ZINC000774349416 585656841 /nfs/dbraw/zinc/65/68/41/585656841.db2.gz FZGNZNRTAIQTOG-UHFFFAOYSA-N -1 3 245.282 1.525 20 30 BDEDHM CCn1c(C)cc(C=NN=c2cc[n-]n2C)c1C ZINC000774413445 585657822 /nfs/dbraw/zinc/65/78/22/585657822.db2.gz OXQVTFICEZHYNY-UHFFFAOYSA-N -1 3 245.330 1.726 20 30 BDEDHM CC[C@@H]1CCCC1=NN=c1cc[n-]n1C ZINC000774413160 585657865 /nfs/dbraw/zinc/65/78/65/585657865.db2.gz LWYZTWJYQMYSSJ-SECBINFHSA-N -1 3 206.293 1.820 20 30 BDEDHM Cn1[n-]ccc1=NN=C[C@H]1CC=CCC1 ZINC000774411120 585657890 /nfs/dbraw/zinc/65/78/90/585657890.db2.gz AXBCPLKMPQPVKF-JTQLQIEISA-N -1 3 204.277 1.596 20 30 BDEDHM C#C[C@@H](NCc1nc(C)ccc1[O-])[C@@H]1CCCO1 ZINC000775339491 585676017 /nfs/dbraw/zinc/67/60/17/585676017.db2.gz CBFHLDQCGXIDDJ-RISCZKNCSA-N -1 3 246.310 1.366 20 30 BDEDHM C=CC[C@@H](CO)C[N-]C(=O)C(F)(F)C(F)F ZINC000775566790 585680052 /nfs/dbraw/zinc/68/00/52/585680052.db2.gz BZIDLAIKTTVDQN-ZCFIWIBFSA-N -1 3 243.200 1.188 20 30 BDEDHM O=C1NCCCN1N=Cc1ccc([O-])c(F)c1 ZINC000777897723 585723072 /nfs/dbraw/zinc/72/30/72/585723072.db2.gz OOMASOVACOKCCO-UHFFFAOYSA-N -1 3 237.234 1.281 20 30 BDEDHM C=CCCCCCOC(=O)c1cnn[n-]1 ZINC000805604021 585730126 /nfs/dbraw/zinc/73/01/26/585730126.db2.gz SVXJWIJNZFRWAW-UHFFFAOYSA-N -1 3 209.249 1.708 20 30 BDEDHM C=CCCCCCOC(=O)c1c[n-]nn1 ZINC000805604021 585730127 /nfs/dbraw/zinc/73/01/27/585730127.db2.gz SVXJWIJNZFRWAW-UHFFFAOYSA-N -1 3 209.249 1.708 20 30 BDEDHM N#Cc1ccc(F)c(COC(=O)c2cnn[n-]2)c1 ZINC000805606167 585732918 /nfs/dbraw/zinc/73/29/18/585732918.db2.gz GRCBLEDEXLMWIV-UHFFFAOYSA-N -1 3 246.201 1.172 20 30 BDEDHM N#Cc1ccc(F)c(COC(=O)c2c[n-]nn2)c1 ZINC000805606167 585732919 /nfs/dbraw/zinc/73/29/19/585732919.db2.gz GRCBLEDEXLMWIV-UHFFFAOYSA-N -1 3 246.201 1.172 20 30 BDEDHM N#Cc1ccc(F)cc1COC(=O)c1cnn[n-]1 ZINC000805608522 585735794 /nfs/dbraw/zinc/73/57/94/585735794.db2.gz FUEGCHNFMSKDJA-UHFFFAOYSA-N -1 3 246.201 1.172 20 30 BDEDHM N#Cc1ccc(F)cc1COC(=O)c1c[n-]nn1 ZINC000805608522 585735795 /nfs/dbraw/zinc/73/57/95/585735795.db2.gz FUEGCHNFMSKDJA-UHFFFAOYSA-N -1 3 246.201 1.172 20 30 BDEDHM CC(C)OCCOC(=O)c1cc([O-])cc(C#N)c1 ZINC000779465323 585755561 /nfs/dbraw/zinc/75/55/61/585755561.db2.gz FASGNYGOOKDAEG-UHFFFAOYSA-N -1 3 249.266 1.846 20 30 BDEDHM CCCCCCCC(=O)[N-]c1nnnn1C ZINC000779466740 585755619 /nfs/dbraw/zinc/75/56/19/585755619.db2.gz HQHNRRMLURBAMW-UHFFFAOYSA-N -1 3 225.296 1.509 20 30 BDEDHM COc1ccc(C=NNc2ccncc2)c([O-])c1 ZINC000779809110 585765989 /nfs/dbraw/zinc/76/59/89/585765989.db2.gz TWAOOVLHWFBBQT-UHFFFAOYSA-N -1 3 243.266 1.664 20 30 BDEDHM [O-]c1ccc(C=NN[C@@H]2CCCOC2)cc1F ZINC000780263272 585775998 /nfs/dbraw/zinc/77/59/98/585775998.db2.gz XRLURWCHLMWLDN-SNVBAGLBSA-N -1 3 238.262 1.634 20 30 BDEDHM O=C(CCCOc1ccc(F)cc1F)N[O-] ZINC000782172161 585809217 /nfs/dbraw/zinc/80/92/17/585809217.db2.gz LYCAVKGNQYZSIU-UHFFFAOYSA-N -1 3 231.198 1.629 20 30 BDEDHM O=C(CSc1nccc2ccccc21)N[O-] ZINC000782173647 585809392 /nfs/dbraw/zinc/80/93/92/585809392.db2.gz WRXCXMFOCYYODL-UHFFFAOYSA-N -1 3 234.280 1.832 20 30 BDEDHM CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)N[O-] ZINC000782173280 585809422 /nfs/dbraw/zinc/80/94/22/585809422.db2.gz MEOKFSWJWYEIQG-UTLUCORTSA-N -1 3 215.293 1.866 20 30 BDEDHM O=C(N[O-])[C@@H]1C[C@@H]1c1cccc(F)c1F ZINC000782178368 585809927 /nfs/dbraw/zinc/80/99/27/585809927.db2.gz QPISYEPVARKILP-RNFRBKRXSA-N -1 3 213.183 1.574 20 30 BDEDHM N#CCC[N-]C(=O)C(F)(F)c1ccccc1F ZINC000783645465 585839180 /nfs/dbraw/zinc/83/91/80/585839180.db2.gz OIBADCDBLJYQQX-UHFFFAOYSA-N -1 3 242.200 1.947 20 30 BDEDHM C#CCOCC/N=C/c1ccccc1[O-] ZINC000783683895 585839933 /nfs/dbraw/zinc/83/99/33/585839933.db2.gz BONUAESUZRCHSR-JLHYYAGUSA-N -1 3 203.241 1.461 20 30 BDEDHM C#CCOCC/N=C/c1ccc(OCC)cc1[O-] ZINC000783685749 585840109 /nfs/dbraw/zinc/84/01/09/585840109.db2.gz RHJCSHAEXDWUSL-RVDMUPIBSA-N -1 3 247.294 1.860 20 30 BDEDHM C#CCOCCNC(=O)c1ccc(C)cc1[O-] ZINC000784592316 585864070 /nfs/dbraw/zinc/86/40/70/585864070.db2.gz DOJDHXZWYVIVRK-UHFFFAOYSA-N -1 3 233.267 1.080 20 30 BDEDHM N#Cc1ccc(C(=O)OCCCCCCO)[n-]1 ZINC000786072407 585886754 /nfs/dbraw/zinc/88/67/54/585886754.db2.gz VNNCLBDNGXJAQC-UHFFFAOYSA-N -1 3 236.271 1.596 20 30 BDEDHM CC[C@@H](C)C(=O)COC(=O)c1ccc(C#N)[n-]1 ZINC000786091677 585887040 /nfs/dbraw/zinc/88/70/40/585887040.db2.gz MZZIHEQJCREPNN-MRVPVSSYSA-N -1 3 234.255 1.658 20 30 BDEDHM [O-]c1ccc(C=NN[C@@H]2CCOC2)cc1F ZINC000788457455 585924806 /nfs/dbraw/zinc/92/48/06/585924806.db2.gz SDXMCTOFELQBDI-SECBINFHSA-N -1 3 224.235 1.244 20 30 BDEDHM CC(C)(C#N)[N-]C(=O)C(F)(F)C1CCOCC1 ZINC000790610875 585967063 /nfs/dbraw/zinc/96/70/63/585967063.db2.gz IYWNQKMVVAOOSL-UHFFFAOYSA-N -1 3 246.257 1.467 20 30 BDEDHM C=C(C)[C@H](CC(=O)[N-]OCCSC)OCC ZINC000794192703 586033584 /nfs/dbraw/zinc/03/35/84/586033584.db2.gz AGEJUFQQDZUYIV-JTQLQIEISA-N -1 3 247.360 1.769 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2CCOC[C@@H]2C)n1 ZINC000794446910 586039910 /nfs/dbraw/zinc/03/99/10/586039910.db2.gz DRKIWTFBFSNXPG-ZETCQYMHSA-N -1 3 236.275 1.315 20 30 BDEDHM Cc1cccnc1[N-]N=C1C(=O)OC[C@@H]1C ZINC000794938849 586054242 /nfs/dbraw/zinc/05/42/42/586054242.db2.gz DDDOWVKQQSXDQZ-QMMMGPOBSA-N -1 3 219.244 1.351 20 30 BDEDHM Cc1ccc2c(c1)CC[C@H](C(=O)N[O-])O2 ZINC000794924800 586055550 /nfs/dbraw/zinc/05/55/50/586055550.db2.gz WALWRWVNGQHDHS-SNVBAGLBSA-N -1 3 207.229 1.194 20 30 BDEDHM [O-]c1ccc(C=NNc2cncnc2)cc1F ZINC000794978104 586060921 /nfs/dbraw/zinc/06/09/21/586060921.db2.gz HOSKPSIFYHAXJW-UHFFFAOYSA-N -1 3 232.218 1.767 20 30 BDEDHM N#Cc1ccc(C(=O)OCc2cncc(F)c2)[n-]1 ZINC000795634816 586089499 /nfs/dbraw/zinc/08/94/99/586089499.db2.gz GXDSMGPYDIKZSH-UHFFFAOYSA-N -1 3 245.213 1.777 20 30 BDEDHM CC[C@@H]1CC[C@@H](C)CC1=N[N-]S(C)(=O)=O ZINC000797401160 586126353 /nfs/dbraw/zinc/12/63/53/586126353.db2.gz CTMPXQWXPXKGNJ-RKDXNWHRSA-N -1 3 232.349 1.738 20 30 BDEDHM C[C@@H](OC(=O)c1ccc(C#N)[n-]1)C(=O)C1CC1 ZINC000798661366 586147897 /nfs/dbraw/zinc/14/78/97/586147897.db2.gz SIIUMNDUSALLHP-SSDOTTSWSA-N -1 3 232.239 1.411 20 30 BDEDHM CC(C)(CO)CNN=Cc1ccccc1[O-] ZINC000799115353 586157920 /nfs/dbraw/zinc/15/79/20/586157920.db2.gz VRCHOUVUUNLZHC-UHFFFAOYSA-N -1 3 222.288 1.334 20 30 BDEDHM O=C(N[O-])c1cn2cc(Cl)cc(Cl)c2n1 ZINC000799832483 586197545 /nfs/dbraw/zinc/19/75/45/586197545.db2.gz BZIRCYHVRFKQRT-UHFFFAOYSA-N -1 3 246.053 1.760 20 30 BDEDHM CC(=NOCC(N)=O)c1c(C)cc(C)cc1[O-] ZINC000799883981 586200022 /nfs/dbraw/zinc/20/00/22/586200022.db2.gz YJKPSGIYBWWEPV-UHFFFAOYSA-N -1 3 236.271 1.235 20 30 BDEDHM C[C@@H](C=NN1CC(=O)[N-]C1=O)C(C)(C)C ZINC000800809182 586231049 /nfs/dbraw/zinc/23/10/49/586231049.db2.gz DTFHTCZOESPHFM-ZETCQYMHSA-N -1 3 211.265 1.206 20 30 BDEDHM Cc1ncc(COC(=O)c2ccc(C#N)[n-]2)cn1 ZINC000803501202 586362181 /nfs/dbraw/zinc/36/21/81/586362181.db2.gz OAKHSQPBTNCHQF-UHFFFAOYSA-N -1 3 242.238 1.342 20 30 BDEDHM [O-]c1c(O)ccc(/C=N/[C@H]2C[C@@H]2C(F)F)c1O ZINC000804597662 586402199 /nfs/dbraw/zinc/40/21/99/586402199.db2.gz CJEXNKINHKHTFJ-UPPHBJKJSA-N -1 3 243.209 1.876 20 30 BDEDHM CC(C)(C(=O)N[O-])c1cc(F)cc(C#N)c1 ZINC000806397430 586411759 /nfs/dbraw/zinc/41/17/59/586411759.db2.gz SGTJYWGKGMZKCA-UHFFFAOYSA-N -1 3 222.219 1.480 20 30 BDEDHM N#Cc1ccc(N2CC[C@@H](C(=O)N[O-])C2)c(F)c1 ZINC000806397086 586411765 /nfs/dbraw/zinc/41/17/65/586411765.db2.gz MBBCESXLXJKYOF-SECBINFHSA-N -1 3 249.245 1.029 20 30 BDEDHM Cc1[nH]nc(NC(=O)c2cc([O-])cs2)c1C#N ZINC000807393322 586439274 /nfs/dbraw/zinc/43/92/74/586439274.db2.gz DDXORJKORVMXTO-UHFFFAOYSA-N -1 3 248.267 1.609 20 30 BDEDHM Cc1cc(C=NN=c2[n-]nc[nH]2)sn1 ZINC000807997326 586457034 /nfs/dbraw/zinc/45/70/34/586457034.db2.gz JLFTUJUMQYLSPW-UHFFFAOYSA-N -1 3 208.250 1.016 20 30 BDEDHM [O-]c1ccccc1C=NN[C@@H]1CCSC1 ZINC000807999562 586457680 /nfs/dbraw/zinc/45/76/80/586457680.db2.gz QLACDUKRBJUGNE-SNVBAGLBSA-N -1 3 222.313 1.821 20 30 BDEDHM CC(F)(F)C(=O)[N-]Cc1ccc(C#N)cn1 ZINC000808466601 586474861 /nfs/dbraw/zinc/47/48/61/586474861.db2.gz HMEHJUOSTPVQTE-UHFFFAOYSA-N -1 3 225.198 1.225 20 30 BDEDHM CC#CCCCC(=O)[N-]OCCOC(C)C ZINC000812807079 586586913 /nfs/dbraw/zinc/58/69/13/586586913.db2.gz XDRXPVKPEJDXHQ-UHFFFAOYSA-N -1 3 227.304 1.653 20 30 BDEDHM Cc1ncc(CO)c(C=NOCC2CC2)c1[O-] ZINC000814243474 586619701 /nfs/dbraw/zinc/61/97/01/586619701.db2.gz YJJMLUJOWGZRPI-UHFFFAOYSA-N -1 3 236.271 1.348 20 30 BDEDHM C[C@H](C=NN1CC(=O)[N-]C1=O)C1CCCCC1 ZINC000814777597 586633246 /nfs/dbraw/zinc/63/32/46/586633246.db2.gz FQWNEYCMDZXZTI-SECBINFHSA-N -1 3 237.303 1.740 20 30 BDEDHM C[C@@H](CC#N)NN=Cc1cc(CO)ccc1[O-] ZINC000814881503 586642181 /nfs/dbraw/zinc/64/21/81/586642181.db2.gz QLEIRLVLOKJDEH-VIFPVBQESA-N -1 3 233.271 1.110 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CC[C@H]1C1CCC1 ZINC000814907407 586647985 /nfs/dbraw/zinc/64/79/85/586647985.db2.gz IDRNEUPXDZNDNQ-JTQLQIEISA-N -1 3 218.304 1.820 20 30 BDEDHM CC(=NNC[C@@H](C)O)c1cc(F)ccc1[O-] ZINC000814962446 586660245 /nfs/dbraw/zinc/66/02/45/586660245.db2.gz KZQSBRYCHDOIOW-SSDOTTSWSA-N -1 3 226.251 1.226 20 30 BDEDHM CC#CCN(C)CCC[N-]C(=O)C(F)(F)F ZINC000815289036 586677542 /nfs/dbraw/zinc/67/75/42/586677542.db2.gz VYFOPZGYCZZANG-UHFFFAOYSA-N -1 3 236.237 1.010 20 30 BDEDHM Cc1cccc(C(=O)N[C@H]2CCCN([O-])C2=O)c1 ZINC000816754355 586762019 /nfs/dbraw/zinc/76/20/19/586762019.db2.gz BRSZSQJEJLMFQW-NSHDSACASA-N -1 3 248.282 1.105 20 30 BDEDHM Cc1cc(=O)[n-]c(NNC=CC(F)(F)F)n1 ZINC000817321178 586793915 /nfs/dbraw/zinc/79/39/15/586793915.db2.gz FYDDUYXMQLNURV-UHFFFAOYSA-N -1 3 234.181 1.841 20 30 BDEDHM C#CCCOc1ccc(-c2nnn[n-]2)cc1 ZINC000819697893 586986533 /nfs/dbraw/zinc/98/65/33/586986533.db2.gz NTUDWZHNJCHTPO-UHFFFAOYSA-N -1 3 214.228 1.269 20 30 BDEDHM C#CCCOc1ccc(-c2nn[n-]n2)cc1 ZINC000819697893 586986535 /nfs/dbraw/zinc/98/65/35/586986535.db2.gz NTUDWZHNJCHTPO-UHFFFAOYSA-N -1 3 214.228 1.269 20 30 BDEDHM C=C[C@@H](C)Nc1ccc(-c2nnn[n-]2)cc1 ZINC000819729066 586989250 /nfs/dbraw/zinc/98/92/50/586989250.db2.gz BHIYGGDNLSOIOB-MRVPVSSYSA-N -1 3 215.260 1.853 20 30 BDEDHM C=C[C@@H](C)Nc1ccc(-c2nn[n-]n2)cc1 ZINC000819729066 586989251 /nfs/dbraw/zinc/98/92/51/586989251.db2.gz BHIYGGDNLSOIOB-MRVPVSSYSA-N -1 3 215.260 1.853 20 30 BDEDHM C=C[C@H](C)Nc1cccc(F)c1-c1nnn[n-]1 ZINC000819730199 586989801 /nfs/dbraw/zinc/98/98/01/586989801.db2.gz SEARXSKCYSGELD-ZETCQYMHSA-N -1 3 233.250 1.992 20 30 BDEDHM C=C[C@H](C)Nc1cccc(F)c1-c1nn[n-]n1 ZINC000819730199 586989803 /nfs/dbraw/zinc/98/98/03/586989803.db2.gz SEARXSKCYSGELD-ZETCQYMHSA-N -1 3 233.250 1.992 20 30 BDEDHM CC#CCSc1cccc(-c2nnn[n-]2)c1 ZINC000819766354 586991401 /nfs/dbraw/zinc/99/14/01/586991401.db2.gz XJHZZTJXOKWGJO-UHFFFAOYSA-N -1 3 230.296 1.982 20 30 BDEDHM CC#CCSc1cccc(-c2nn[n-]n2)c1 ZINC000819766354 586991402 /nfs/dbraw/zinc/99/14/02/586991402.db2.gz XJHZZTJXOKWGJO-UHFFFAOYSA-N -1 3 230.296 1.982 20 30 BDEDHM C=C[C@@H]1OCC[C@H]1C(=O)[N-]C1=NC[C@H](C)S1 ZINC000819781122 586993775 /nfs/dbraw/zinc/99/37/75/586993775.db2.gz LPWJVGYSCAZSEE-YIZRAAEISA-N -1 3 240.328 1.185 20 30 BDEDHM C[C@H](C#N)CNc1cccc(F)c1-c1nnn[n-]1 ZINC000819855819 586999204 /nfs/dbraw/zinc/99/92/04/586999204.db2.gz FUFHCCWCQLJEMW-SSDOTTSWSA-N -1 3 246.249 1.577 20 30 BDEDHM C[C@H](C#N)CNc1cccc(F)c1-c1nn[n-]n1 ZINC000819855819 586999206 /nfs/dbraw/zinc/99/92/06/586999206.db2.gz FUFHCCWCQLJEMW-SSDOTTSWSA-N -1 3 246.249 1.577 20 30 BDEDHM N#CCCNc1cccc(Cl)c1-c1nnn[n-]1 ZINC000822810056 587186892 /nfs/dbraw/zinc/18/68/92/587186892.db2.gz BBZKLVIBTGZSRU-UHFFFAOYSA-N -1 3 248.677 1.846 20 30 BDEDHM N#CCCNc1cccc(Cl)c1-c1nn[n-]n1 ZINC000822810056 587186893 /nfs/dbraw/zinc/18/68/93/587186893.db2.gz BBZKLVIBTGZSRU-UHFFFAOYSA-N -1 3 248.677 1.846 20 30 BDEDHM C#CCN(C)CC[C@@H](NC(=O)[O-])C(C)C ZINC000823450753 587222976 /nfs/dbraw/zinc/22/29/76/587222976.db2.gz IOHYANRSJZTYFJ-SNVBAGLBSA-N -1 3 212.293 1.234 20 30 BDEDHM C=C(C)CN1CCC[C@@H](C)[C@@H]1CNC(=O)[O-] ZINC000823481157 587225661 /nfs/dbraw/zinc/22/56/61/587225661.db2.gz ZXWHBSBOFNSEHF-MNOVXSKESA-N -1 3 226.320 1.931 20 30 BDEDHM C=CCN1CCC[C@H]([C@H](C)NC(=O)[O-])C1 ZINC000823506269 587228072 /nfs/dbraw/zinc/22/80/72/587228072.db2.gz FHHPBZWRKQWXRS-UWVGGRQHSA-N -1 3 212.293 1.541 20 30 BDEDHM C#CCN(CC(=O)OCC)Cc1ccccc1[O-] ZINC000823581008 587231889 /nfs/dbraw/zinc/23/18/89/587231889.db2.gz COEARAAFFKHUTC-UHFFFAOYSA-N -1 3 247.294 1.391 20 30 BDEDHM C#CCN(CC)Cc1ccc(-c2nnn[n-]2)s1 ZINC000823845781 587243052 /nfs/dbraw/zinc/24/30/52/587243052.db2.gz XCTCRZTXKWZNRL-UHFFFAOYSA-N -1 3 247.327 1.383 20 30 BDEDHM C#CCN(CC)Cc1ccc(-c2nn[n-]n2)s1 ZINC000823845781 587243053 /nfs/dbraw/zinc/24/30/53/587243053.db2.gz XCTCRZTXKWZNRL-UHFFFAOYSA-N -1 3 247.327 1.383 20 30 BDEDHM C#CCNc1cc(-c2nnn[n-]2)ccc1NCC ZINC000823850483 587243074 /nfs/dbraw/zinc/24/30/74/587243074.db2.gz OZQUDIHJDZJKQF-UHFFFAOYSA-N -1 3 242.286 1.344 20 30 BDEDHM C#CCNc1cc(-c2nn[n-]n2)ccc1NCC ZINC000823850483 587243075 /nfs/dbraw/zinc/24/30/75/587243075.db2.gz OZQUDIHJDZJKQF-UHFFFAOYSA-N -1 3 242.286 1.344 20 30 BDEDHM CC#CCCNc1ncccc1-c1nnn[n-]1 ZINC000823937389 587246523 /nfs/dbraw/zinc/24/65/23/587246523.db2.gz VTVJUBZAWCVOBR-UHFFFAOYSA-N -1 3 228.259 1.087 20 30 BDEDHM CC#CCCNc1ncccc1-c1nn[n-]n1 ZINC000823937389 587246525 /nfs/dbraw/zinc/24/65/25/587246525.db2.gz VTVJUBZAWCVOBR-UHFFFAOYSA-N -1 3 228.259 1.087 20 30 BDEDHM C[C@H](C#N)CNc1ccc(-c2nnn[n-]2)cc1F ZINC000824034483 587249948 /nfs/dbraw/zinc/24/99/48/587249948.db2.gz KQAFLHSXCNFKRY-SSDOTTSWSA-N -1 3 246.249 1.577 20 30 BDEDHM C[C@H](C#N)CNc1ccc(-c2nn[n-]n2)cc1F ZINC000824034483 587249950 /nfs/dbraw/zinc/24/99/50/587249950.db2.gz KQAFLHSXCNFKRY-SSDOTTSWSA-N -1 3 246.249 1.577 20 30 BDEDHM C=C[C@H](C)O[N-]C(=O)CN(C)CC(C)(C)C ZINC000824232263 587261849 /nfs/dbraw/zinc/26/18/49/587261849.db2.gz HQRCTTPKUBPIFS-JTQLQIEISA-N -1 3 228.336 1.587 20 30 BDEDHM C[C@@H](NCC#N)c1cccc(-c2nnn[n-]2)c1 ZINC000824553731 587275968 /nfs/dbraw/zinc/27/59/68/587275968.db2.gz GEXLJEWDUHIBMN-MRVPVSSYSA-N -1 3 228.259 1.041 20 30 BDEDHM C[C@@H](NCC#N)c1cccc(-c2nn[n-]n2)c1 ZINC000824553731 587275969 /nfs/dbraw/zinc/27/59/69/587275969.db2.gz GEXLJEWDUHIBMN-MRVPVSSYSA-N -1 3 228.259 1.041 20 30 BDEDHM C[C@@H](CNC(=O)[O-])N(C)CCCSCC#N ZINC000824966949 587295557 /nfs/dbraw/zinc/29/55/57/587295557.db2.gz MLVCQGTULLZQEQ-VIFPVBQESA-N -1 3 245.348 1.221 20 30 BDEDHM C=CCCO[N-]C(=O)/C=C\c1cn(C)cn1 ZINC000825566519 587325477 /nfs/dbraw/zinc/32/54/77/587325477.db2.gz XWLDFFGJPVRAML-WAYWQWQTSA-N -1 3 221.260 1.057 20 30 BDEDHM CC(C)(C#N)CCCN1CC[C@](F)(C(=O)[O-])C1 ZINC000826070575 587350227 /nfs/dbraw/zinc/35/02/27/587350227.db2.gz BJPKOCAMQIELLT-GFCCVEGCSA-N -1 3 242.294 1.815 20 30 BDEDHM Cc1ccnc(NCCCC#N)c1-c1nnn[n-]1 ZINC000826313438 587352333 /nfs/dbraw/zinc/35/23/33/587352333.db2.gz GWIFIAZRPORMSX-UHFFFAOYSA-N -1 3 243.274 1.286 20 30 BDEDHM Cc1ccnc(NCCCC#N)c1-c1nn[n-]n1 ZINC000826313438 587352334 /nfs/dbraw/zinc/35/23/34/587352334.db2.gz GWIFIAZRPORMSX-UHFFFAOYSA-N -1 3 243.274 1.286 20 30 BDEDHM CC1(CC(=O)[N-]Oc2cccc(C#N)c2)COC1 ZINC000828148399 587421796 /nfs/dbraw/zinc/42/17/96/587421796.db2.gz PSGAMBXBEYOQOP-UHFFFAOYSA-N -1 3 246.266 1.395 20 30 BDEDHM N#Cc1ccc(C(=O)OCCC[C@@H]2CCOC2)[n-]1 ZINC000829065217 587481681 /nfs/dbraw/zinc/48/16/81/587481681.db2.gz TXCFXRUVOYAUQR-SNVBAGLBSA-N -1 3 248.282 1.860 20 30 BDEDHM C#CCO[C@@H](C)C(=O)Nc1ccc(OC)cc1[O-] ZINC000829898124 587527794 /nfs/dbraw/zinc/52/77/94/587527794.db2.gz XIZLIAPEZNGTRF-VIFPVBQESA-N -1 3 249.266 1.378 20 30 BDEDHM C#C[C@H](C)[N-]S(=O)(=O)c1cc(C)cs1 ZINC000831299863 587596703 /nfs/dbraw/zinc/59/67/03/587596703.db2.gz SKOCEYGKFBHAQD-QMMMGPOBSA-N -1 3 229.326 1.357 20 30 BDEDHM C[C@@H](CC#N)C(=O)[N-]OCCC(F)(F)F ZINC000832552962 587666008 /nfs/dbraw/zinc/66/60/08/587666008.db2.gz IZBGEDROTSFNEM-LURJTMIESA-N -1 3 224.182 1.536 20 30 BDEDHM C=C(C)CN(C)C[C@H]1CC(C(=O)[O-])=C(C)O1 ZINC000833368779 587709380 /nfs/dbraw/zinc/70/93/80/587709380.db2.gz UPDSQNZLWVDSCC-SNVBAGLBSA-N -1 3 225.288 1.642 20 30 BDEDHM C#CCOCCN[C@@H](C(=O)[O-])c1ccccc1 ZINC000833366162 587709487 /nfs/dbraw/zinc/70/94/87/587709487.db2.gz JHGXUSAXOIVUFO-GFCCVEGCSA-N -1 3 233.267 1.052 20 30 BDEDHM CC(C)(CCC#N)CN1CCOC[C@@H]1C(=O)[O-] ZINC000833456963 587715276 /nfs/dbraw/zinc/71/52/76/587715276.db2.gz FJDGOGQBOHOSKV-SNVBAGLBSA-N -1 3 240.303 1.102 20 30 BDEDHM C[C@@]1(NCC2(C#N)CC2)CCCC[C@@H]1C(=O)[O-] ZINC000833572371 587721148 /nfs/dbraw/zinc/72/11/48/587721148.db2.gz SGQXVEQESAPIRC-ZYHUDNBSSA-N -1 3 236.315 1.913 20 30 BDEDHM N#CC1CCN(C[C@@H]2CCCN2C(=O)[O-])CC1 ZINC000833965595 587740813 /nfs/dbraw/zinc/74/08/13/587740813.db2.gz CCGQHOUYVLLEQD-NSHDSACASA-N -1 3 237.303 1.364 20 30 BDEDHM N#Cc1cccc(C2(NCCNC(=O)[O-])CC2)c1 ZINC000833978573 587741094 /nfs/dbraw/zinc/74/10/94/587741094.db2.gz OTQMQGNJFIACAV-UHFFFAOYSA-N -1 3 245.282 1.405 20 30 BDEDHM N#Cc1ccc(CNC[C@@H]2CCN(C(=O)[O-])C2)o1 ZINC000833971507 587741248 /nfs/dbraw/zinc/74/12/48/587741248.db2.gz IMZHQDQEQXQWAY-VIFPVBQESA-N -1 3 249.270 1.241 20 30 BDEDHM Cc1cc(=O)[n-]c(N=NC2C[C@@H](C)O[C@H]2C)n1 ZINC000834912194 587770149 /nfs/dbraw/zinc/77/01/49/587770149.db2.gz KQBSLNNLEBWKJW-SFYZADRCSA-N -1 3 236.275 1.456 20 30 BDEDHM CN(C)C(=S)NN=C1CCc2cccc([O-])c21 ZINC000834956781 587772535 /nfs/dbraw/zinc/77/25/35/587772535.db2.gz POKZTYJFVQPLGF-UHFFFAOYSA-N -1 3 249.339 1.479 20 30 BDEDHM Cn1[n-]ccc1=NN=C1CCCC12CCC2 ZINC000834970394 587774100 /nfs/dbraw/zinc/77/41/00/587774100.db2.gz VVSUVLXXHFFUDH-UHFFFAOYSA-N -1 3 218.304 1.964 20 30 BDEDHM [O-]c1cccc2c1C(=NN[C@H]1CCOC1)CC2 ZINC000834976768 587775276 /nfs/dbraw/zinc/77/52/76/587775276.db2.gz HLDMLTUIZBZJEO-JTQLQIEISA-N -1 3 232.283 1.421 20 30 BDEDHM COCCN(CC#N)Cc1ccccc1[O-] ZINC000835067315 587779871 /nfs/dbraw/zinc/77/98/71/587779871.db2.gz DLGKTKZMZMZQIB-UHFFFAOYSA-N -1 3 220.272 1.364 20 30 BDEDHM C[C@H](CC(C)(C)O)OC(=O)c1ccc(C#N)[n-]1 ZINC000835428706 587801645 /nfs/dbraw/zinc/80/16/45/587801645.db2.gz YZFQJRHFDAVSLM-MRVPVSSYSA-N -1 3 236.271 1.593 20 30 BDEDHM COC(C)(C)COC(=O)c1ccc(C#N)[n-]1 ZINC000835501074 587805827 /nfs/dbraw/zinc/80/58/27/587805827.db2.gz WKJAYTSIZGIQTH-UHFFFAOYSA-N -1 3 222.244 1.468 20 30 BDEDHM 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C[C@@H]1C[C@H](C(=O)[O-])CN(Cc2ccc(C#N)o2)C1 ZINC000873642148 590065801 /nfs/dbraw/zinc/06/58/01/590065801.db2.gz OFKNXWAHPYWPRS-ZJUUUORDSA-N -1 3 248.282 1.694 20 30 BDEDHM C=C(Cl)C[C@H](N)C(=O)[N-]OCC(F)(F)F ZINC000876706927 590232104 /nfs/dbraw/zinc/23/21/04/590232104.db2.gz LNCOWYGNKLSDNJ-YFKPBYRVSA-N -1 3 246.616 1.066 20 30 BDEDHM C#CC[C@@H](NCc1ccc(C)cc1[O-])C(=O)OC ZINC000877583002 590367086 /nfs/dbraw/zinc/36/70/86/590367086.db2.gz JXKGZPJLLFOGJX-GFCCVEGCSA-N -1 3 247.294 1.355 20 30 BDEDHM COC(=O)CCN(CC#N)Cc1ccccc1[O-] ZINC000877709169 590398386 /nfs/dbraw/zinc/39/83/86/590398386.db2.gz LOESHLVHTYQOMV-UHFFFAOYSA-N -1 3 248.282 1.281 20 30 BDEDHM Cc1cccc(CO[C@H](C)C(=O)N[O-])c1 ZINC000878095789 590493159 /nfs/dbraw/zinc/49/31/59/590493159.db2.gz DIQXANGJUMNEEW-SECBINFHSA-N -1 3 209.245 1.406 20 30 BDEDHM C=CC[C@@H](C)N1CCC[C@H](c2n[nH]c(=O)[n-]2)C1 ZINC000878622352 590596818 /nfs/dbraw/zinc/59/68/18/590596818.db2.gz NRUDVDBMRVHHNW-ZJUUUORDSA-N -1 3 236.319 1.654 20 30 BDEDHM C#CCCCCCN(C)Cc1n[n-]c(=O)o1 ZINC000878726680 590617059 /nfs/dbraw/zinc/61/70/59/590617059.db2.gz UDDQUGLQLSSUJJ-UHFFFAOYSA-N -1 3 223.276 1.401 20 30 BDEDHM C#CC1(F)CN(C(=O)c2cccc(OC)c2[O-])C1 ZINC000881948910 591283481 /nfs/dbraw/zinc/28/34/81/591283481.db2.gz QGYURSQTSFWWCF-UHFFFAOYSA-N -1 3 249.241 1.198 20 30 BDEDHM C#CC1(NC(=O)Cc2cncc([O-])c2)CCCC1 ZINC000882533019 591384575 /nfs/dbraw/zinc/38/45/75/591384575.db2.gz IKTFCCLVUQROGV-UHFFFAOYSA-N -1 3 244.294 1.392 20 30 BDEDHM CC[C@](C)(C#N)C(=O)NCc1cncc([O-])c1 ZINC000886274761 592194413 /nfs/dbraw/zinc/19/44/13/592194413.db2.gz AJZVVQHUGCHBOI-GFCCVEGCSA-N -1 3 233.271 1.343 20 30 BDEDHM C#CCCCNC(=O)c1c([O-])cccc1O ZINC000220247395 592296426 /nfs/dbraw/zinc/29/64/26/592296426.db2.gz SAAMFRNKTBGUJO-UHFFFAOYSA-N -1 3 219.240 1.241 20 30 BDEDHM C=C[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)nc1 ZINC000130709673 592736990 /nfs/dbraw/zinc/73/69/90/592736990.db2.gz SOFPAIPRKMMOQY-SSDOTTSWSA-N -1 3 246.719 1.588 20 30 BDEDHM C[C@@H](C(=O)[O-])N(C)Cc1ccc(C#N)cc1F ZINC000054070152 597475859 /nfs/dbraw/zinc/47/58/59/597475859.db2.gz MQXKLLOULUEBCM-QMMMGPOBSA-N -1 3 236.246 1.602 20 30 BDEDHM C=CCCCn1cc(C)c(-c2nnn[n-]2)c1 ZINC000819740414 607330818 /nfs/dbraw/zinc/33/08/18/607330818.db2.gz ZGBCTHCRDDRRDS-UHFFFAOYSA-N -1 3 217.276 1.943 20 30 BDEDHM C=CCCCn1cc(C)c(-c2nn[n-]n2)c1 ZINC000819740414 607330819 /nfs/dbraw/zinc/33/08/19/607330819.db2.gz ZGBCTHCRDDRRDS-UHFFFAOYSA-N -1 3 217.276 1.943 20 30 BDEDHM N#CC1(CN2CCCC[C@H]2C(=O)[O-])CC1 ZINC000691546696 598186740 /nfs/dbraw/zinc/18/67/40/598186740.db2.gz YIYQKVMSGBKLOY-VIFPVBQESA-N -1 3 208.261 1.229 20 30 BDEDHM C#CCN(CC)Cc1cccc(C(=O)[O-])c1 ZINC000382536544 601008642 /nfs/dbraw/zinc/00/86/42/601008642.db2.gz PHNYAUGEKMVIDS-UHFFFAOYSA-N -1 3 217.268 1.840 20 30 BDEDHM C=C(Cl)CN1C[C@H](C)[C@@H](C(=O)[O-])C1 ZINC000082557918 601549263 /nfs/dbraw/zinc/54/92/63/601549263.db2.gz UPIBWMMCQPBONF-XPUUQOCRSA-N -1 3 203.669 1.391 20 30 BDEDHM C[C@]1(C(=O)[O-])CCN(CC2(C#N)CC2)C1 ZINC000691543184 605218122 /nfs/dbraw/zinc/21/81/22/605218122.db2.gz BZKQWVLXOQGDLE-JTQLQIEISA-N -1 3 208.261 1.087 20 30 BDEDHM C=CCCCOC(=O)c1cc(-c2nnn[n-]2)c[nH]1 ZINC000819740118 606230700 /nfs/dbraw/zinc/23/07/00/606230700.db2.gz PZLGJMCAERJASR-UHFFFAOYSA-N -1 3 247.258 1.318 20 30 BDEDHM C=CCCCOC(=O)c1cc(-c2nn[n-]n2)c[nH]1 ZINC000819740118 606230702 /nfs/dbraw/zinc/23/07/02/606230702.db2.gz PZLGJMCAERJASR-UHFFFAOYSA-N -1 3 247.258 1.318 20 30 BDEDHM O=C1NCC[C@@H]1/N=C/c1cc(Cl)ccc1[O-] ZINC000849171476 632058696 /nfs/dbraw/zinc/05/86/96/632058696.db2.gz XMUXKFKGGKRFFN-RGEMTFFCSA-N -1 3 238.674 1.353 20 30 BDEDHM C#CCCCNC(=O)c1ccccc1[O-] ZINC000174576624 632963928 /nfs/dbraw/zinc/96/39/28/632963928.db2.gz BAHWTCKFRLTPRM-UHFFFAOYSA-N -1 3 203.241 1.535 20 30 BDEDHM C=CC[C@H](CO)CNc1cc(=O)[n-]c(C)n1 ZINC000893096769 633831988 /nfs/dbraw/zinc/83/19/88/633831988.db2.gz UJBJEDXEWJYLAV-VIFPVBQESA-N -1 3 223.276 1.087 20 30 BDEDHM CCCO[N-]C(=O)Cc1ccc(C#N)cc1 ZINC000314524188 633842328 /nfs/dbraw/zinc/84/23/28/633842328.db2.gz VONDUNRADHXKPE-UHFFFAOYSA-N -1 3 218.256 1.559 20 30 BDEDHM C=C(Cl)CN1CC[C@H](C(=O)[O-])[C@H]1C ZINC000086257278 636636854 /nfs/dbraw/zinc/63/68/54/636636854.db2.gz KYXQFVYITZNQNW-SFYZADRCSA-N -1 3 203.669 1.534 20 30 BDEDHM C[C@@H](CO)N(C)N=Cc1cc([O-])cc(Cl)c1 ZINC000901260916 637238899 /nfs/dbraw/zinc/23/88/99/637238899.db2.gz WVNGWBJTCFKWHI-QMMMGPOBSA-N -1 3 242.706 1.692 20 30 BDEDHM CCCCN([O-])C(=O)[C@@H]1C[C@H](C)O[C@H]1C ZINC000904216182 637393636 /nfs/dbraw/zinc/39/36/36/637393636.db2.gz ZKCURRGHPCKNCR-LPEHRKFASA-N -1 3 215.293 1.818 20 30 BDEDHM C=CCS(=O)(=O)c1ncc(C(C)(C)C)[n-]1 ZINC000905280526 637735435 /nfs/dbraw/zinc/73/54/35/637735435.db2.gz ITNJFEILOUBRNH-UHFFFAOYSA-N -1 3 228.317 1.667 20 30 BDEDHM C=CCS(=O)(=O)c1nc(C(C)(C)C)c[n-]1 ZINC000905280526 637735438 /nfs/dbraw/zinc/73/54/38/637735438.db2.gz ITNJFEILOUBRNH-UHFFFAOYSA-N -1 3 228.317 1.667 20 30 BDEDHM C=C[C@@H](C)O[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC ZINC000911903606 639885843 /nfs/dbraw/zinc/88/58/43/639885843.db2.gz VQJTWLLMDFBZLE-KXUCPTDWSA-N -1 3 241.287 1.198 20 30 BDEDHM C=C(C)COCCNc1cc(=O)[n-]c(C)n1 ZINC000165978474 640603926 /nfs/dbraw/zinc/60/39/26/640603926.db2.gz FSCNRXBAWUCUEW-UHFFFAOYSA-N -1 3 223.276 1.495 20 30 BDEDHM C#C[C@@H](C)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000167059810 640699656 /nfs/dbraw/zinc/69/96/56/640699656.db2.gz SDOAVXBHBBOPED-SSDOTTSWSA-N -1 3 245.250 1.265 20 30 BDEDHM C=C[C@H](CC)CC(=O)[N-]OCCOC ZINC000934172474 641095551 /nfs/dbraw/zinc/09/55/51/641095551.db2.gz WUBVRPXJGMKMPW-SECBINFHSA-N -1 3 201.266 1.283 20 30 BDEDHM C=CCO[N-]C(=O)CCc1cccc(N(C)C)c1 ZINC000837048965 641842803 /nfs/dbraw/zinc/84/28/03/641842803.db2.gz UJLZPHYYNNULFJ-UHFFFAOYSA-N -1 3 248.326 1.919 20 30 BDEDHM C#CCCCNC(=O)c1cccc(O)c1[O-] ZINC000191842910 641947647 /nfs/dbraw/zinc/94/76/47/641947647.db2.gz UOTXNRUYCMLZPC-UHFFFAOYSA-N -1 3 219.240 1.241 20 30 BDEDHM C#C[C@@H](C)NC(=O)c1c[n-]c2ccccc2c1=O ZINC000185372404 643302637 /nfs/dbraw/zinc/30/26/37/643302637.db2.gz BJGGXDCLRISSLK-SECBINFHSA-N -1 3 240.262 1.280 20 30 BDEDHM CC#CCSc1ccc(-c2nnn[n-]2)cn1 ZINC000819765298 645015568 /nfs/dbraw/zinc/01/55/68/645015568.db2.gz NLLUAWGRDLWSLO-UHFFFAOYSA-N -1 3 231.284 1.377 20 30 BDEDHM CC#CCSc1ccc(-c2nn[n-]n2)cn1 ZINC000819765298 645015574 /nfs/dbraw/zinc/01/55/74/645015574.db2.gz NLLUAWGRDLWSLO-UHFFFAOYSA-N -1 3 231.284 1.377 20 30 BDEDHM C=CC[C@H](C)N1CCO[C@H](CC(=O)[O-])C1 ZINC000715042779 712504829 /nfs/dbraw/zinc/50/48/29/712504829.db2.gz GKLSRLSHGXSGAG-VHSXEESVSA-N -1 3 213.277 1.127 20 30 BDEDHM C#CCONC(=O)c1cc([O-])c2ccccc2c1 ZINC000812782372 712586195 /nfs/dbraw/zinc/58/61/95/712586195.db2.gz RRJVVWXITBYVDE-UHFFFAOYSA-N -1 3 241.246 1.840 20 30 BDEDHM C=C[C@@H](NCc1ccccc1F)C(=O)[O-] ZINC000301048127 963059151 /nfs/dbraw/zinc/05/91/51/963059151.db2.gz QDJDYLVEXWSKTI-SNVBAGLBSA-N -1 3 209.220 1.555 20 30 BDEDHM