smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNS(=O)(=O)C(F)(F)F 81568333 1169107677 /nfs/dbraw/zinc/10/76/77/1169107677.db2.gz VCQQWOHJQZIBNT-UHFFFAOYSA-N 0 2 189.158 0.612 10 30 ACEELN C=C[C@@H](CO)NC(=O)C(F)(F)F 238701688 1169422026 /nfs/dbraw/zinc/42/20/26/1169422026.db2.gz YDZPHWRXCJOGSI-BYPYZUCNSA-N 0 2 183.129 0.212 10 30 ACEELN C=CCS(=O)(=O)Nc1ccon1 711063748 1169731408 /nfs/dbraw/zinc/73/14/08/1169731408.db2.gz BIHYHRKMFNBGQK-UHFFFAOYSA-N 0 2 188.208 0.602 10 30 ACEELN C#CCONC(=O)[C@H]1C[C@H]1F 1263860686 1170148305 /nfs/dbraw/zinc/14/83/05/1170148305.db2.gz CNBSNTRVVIVZGR-NTSWFWBYSA-N 0 2 157.144 0.025 10 30 ACEELN C#CCONC(=O)[C@H]1C[C@@H]1F 1263860689 1170148711 /nfs/dbraw/zinc/14/87/11/1170148711.db2.gz CNBSNTRVVIVZGR-WDSKDSINSA-N 0 2 157.144 0.025 10 30 ACEELN C#CCONC(=O)[C@@H]1C[C@H]1F 1263860687 1170148971 /nfs/dbraw/zinc/14/89/71/1170148971.db2.gz CNBSNTRVVIVZGR-PHDIDXHHSA-N 0 2 157.144 0.025 10 30 ACEELN C#CCONC(=O)[C@@H]1C[C@@H]1F 1263860688 1170149935 /nfs/dbraw/zinc/14/99/35/1170149935.db2.gz CNBSNTRVVIVZGR-RITPCOANSA-N 0 2 157.144 0.025 10 30 ACEELN C#CCO[N-]C(=O)[C@H](C)n1cc[nH+]c1 1328355786 1170262012 /nfs/dbraw/zinc/26/20/12/1170262012.db2.gz AOHUHVGMEGNCHG-QMMMGPOBSA-N 0 2 193.206 0.125 10 30 ACEELN C#CCO[N-]C(=O)[C@@H](C)n1cc[nH+]c1 1328355785 1170262623 /nfs/dbraw/zinc/26/26/23/1170262623.db2.gz AOHUHVGMEGNCHG-MRVPVSSYSA-N 0 2 193.206 0.125 10 30 ACEELN C=CCONC(=O)CSCC#N 1627703602 1170839602 /nfs/dbraw/zinc/83/96/02/1170839602.db2.gz IOPNREFUUKTUPD-UHFFFAOYSA-N 0 2 186.236 0.477 10 30 ACEELN C=CCO[N-]C(=O)[C@H](C)n1cc[nH+]c1 1635640314 1170846750 /nfs/dbraw/zinc/84/67/50/1170846750.db2.gz FPDZZXPGWBUFLP-QMMMGPOBSA-N 0 2 195.222 0.678 10 30 ACEELN C=CCO[N-]C(=O)[C@@H](C)n1cc[nH+]c1 1635640313 1170849642 /nfs/dbraw/zinc/84/96/42/1170849642.db2.gz FPDZZXPGWBUFLP-MRVPVSSYSA-N 0 2 195.222 0.678 10 30 ACEELN CCO[C@@H](C)c1nc(CC#N)n[nH]1 70833804 571729509 /nfs/dbraw/zinc/72/95/09/571729509.db2.gz ADFABZFDJHTULC-LURJTMIESA-N 0 2 180.211 0.968 10 30 ACEELN CCO[C@H](C)c1nc(CC#N)n[nH]1 70833805 571730105 /nfs/dbraw/zinc/73/01/05/571730105.db2.gz ADFABZFDJHTULC-ZCFIWIBFSA-N 0 2 180.211 0.968 10 30 ACEELN N#C[C@@H]1CCc2[nH]nnc21 24383560 571735554 /nfs/dbraw/zinc/73/55/54/571735554.db2.gz MKWVGGOGWOGVDG-BYPYZUCNSA-N 0 2 134.142 0.358 10 30 ACEELN N#C[C@H]1CCc2[nH]nnc21 24383563 571736236 /nfs/dbraw/zinc/73/62/36/571736236.db2.gz MKWVGGOGWOGVDG-SCSAIBSYSA-N 0 2 134.142 0.358 10 30 ACEELN N#Cc1noc2nc[nH]c12 24407720 571737121 /nfs/dbraw/zinc/73/71/21/571737121.db2.gz QOPPSJYHSHWNOF-UHFFFAOYSA-N 0 2 134.098 0.423 10 30 ACEELN C/C(=N\O)c1nnn(O)c1C 205034389 571750657 /nfs/dbraw/zinc/75/06/57/571750657.db2.gz MPLJJBBVGJQEKX-XVNBXDOJSA-N 0 2 156.145 0.022 10 30 ACEELN CCN1C=NC(=O)C1C#N 19040840 571768782 /nfs/dbraw/zinc/76/87/82/571768782.db2.gz NNXKFOJHHBLCAF-UHFFFAOYSA-N 0 2 137.142 0.480 10 30 ACEELN CCOC(=O)C#C[C@@H]1CCC[C@@H]1O 210972244 571769995 /nfs/dbraw/zinc/76/99/95/571769995.db2.gz YEZIBEZNCBQXQR-IUCAKERBSA-N 0 2 182.219 0.714 10 30 ACEELN CCOC(=O)C#CC1CCC[C@@H]1O 210972244 571769998 /nfs/dbraw/zinc/76/99/98/571769998.db2.gz YEZIBEZNCBQXQR-IUCAKERBSA-N 0 2 182.219 0.714 10 30 ACEELN C=C[C@H]([NH2+]Cc1cnns1)C(=O)[O-] 400274581 571774855 /nfs/dbraw/zinc/77/48/55/571774855.db2.gz CMMRJQCZSAIQAQ-LURJTMIESA-N 0 2 199.235 0.267 10 30 ACEELN CC[N@@H+](/C=C\C(=O)[O-])CCC#N 211621447 571781738 /nfs/dbraw/zinc/78/17/38/571781738.db2.gz DDZXBVVWUMLAMQ-DAXSKMNVSA-N 0 2 168.196 0.820 10 30 ACEELN CC[N@H+](/C=C\C(=O)[O-])CCC#N 211621447 571781742 /nfs/dbraw/zinc/78/17/42/571781742.db2.gz DDZXBVVWUMLAMQ-DAXSKMNVSA-N 0 2 168.196 0.820 10 30 ACEELN CCN(CC)/C(=N\O)c1nonc1N 113674010 571783082 /nfs/dbraw/zinc/78/30/82/571783082.db2.gz OCLVIIQEXFPMBW-CLFYSBASSA-N 0 2 199.214 0.129 10 30 ACEELN C=C1C(=O)CC(O)C1=O 1761600 571783820 /nfs/dbraw/zinc/78/38/20/571783820.db2.gz RWZXLHSJWJLRSH-GSVOUGTGSA-N 0 2 126.111 0.216 10 30 ACEELN C=C1C(=O)CC(O)C1=O 2037771 571789108 /nfs/dbraw/zinc/78/91/08/571789108.db2.gz RWZXLHSJWJLRSH-VKHMYHEASA-N 0 2 126.111 0.216 10 30 ACEELN CC[N@H+](C[C@H](C)C(=O)[O-])[C@H](C)C#N 249948862 571795585 /nfs/dbraw/zinc/79/55/85/571795585.db2.gz JTMKNBJKLILLNW-JGVFFNPUSA-N 0 2 184.239 0.941 10 30 ACEELN CC[N@@H+](C[C@H](C)C(=O)[O-])[C@H](C)C#N 249948862 571795590 /nfs/dbraw/zinc/79/55/90/571795590.db2.gz JTMKNBJKLILLNW-JGVFFNPUSA-N 0 2 184.239 0.941 10 30 ACEELN C=C[C@H]([NH2+]Cc1ccno1)C(=O)[O-] 301017672 571796399 /nfs/dbraw/zinc/79/63/99/571796399.db2.gz IJOTYWQVCVAANZ-ZETCQYMHSA-N 0 2 182.179 0.403 10 30 ACEELN C[C@@H](C[N@@H+](C)[C@H](C)C#N)C(=O)[O-] 251089844 571800828 /nfs/dbraw/zinc/80/08/28/571800828.db2.gz JYRFGKOTXCWFBF-NKWVEPMBSA-N 0 2 170.212 0.551 10 30 ACEELN C[C@@H](C[N@H+](C)[C@H](C)C#N)C(=O)[O-] 251089844 571800831 /nfs/dbraw/zinc/80/08/31/571800831.db2.gz JYRFGKOTXCWFBF-NKWVEPMBSA-N 0 2 170.212 0.551 10 30 ACEELN CC[C@H](C#N)[N@H+](C)C[C@H](C)C(=O)[O-] 251210643 571809426 /nfs/dbraw/zinc/80/94/26/571809426.db2.gz JUZNMMWVFQBDRU-JGVFFNPUSA-N 0 2 184.239 0.941 10 30 ACEELN CC[C@H](C#N)[N@@H+](C)C[C@H](C)C(=O)[O-] 251210643 571809428 /nfs/dbraw/zinc/80/94/28/571809428.db2.gz JUZNMMWVFQBDRU-JGVFFNPUSA-N 0 2 184.239 0.941 10 30 ACEELN C[C@H](CC#N)[NH2+]C1CC[NH+](C)CC1 37871402 571806458 /nfs/dbraw/zinc/80/64/58/571806458.db2.gz MCQSYURUAAMJBM-SECBINFHSA-N 0 2 181.283 0.972 10 30 ACEELN CC[C@@H](C#N)[N@H+](C)C[C@H](C)C(=O)[O-] 251210644 571811935 /nfs/dbraw/zinc/81/19/35/571811935.db2.gz JUZNMMWVFQBDRU-YUMQZZPRSA-N 0 2 184.239 0.941 10 30 ACEELN CC[C@@H](C#N)[N@@H+](C)C[C@H](C)C(=O)[O-] 251210644 571811940 /nfs/dbraw/zinc/81/19/40/571811940.db2.gz JUZNMMWVFQBDRU-YUMQZZPRSA-N 0 2 184.239 0.941 10 30 ACEELN C=C[C@H]([NH2+]Cc1cc(C)no1)C(=O)[O-] 301045693 571869021 /nfs/dbraw/zinc/86/90/21/571869021.db2.gz NWZHOIJIRYKPTH-QMMMGPOBSA-N 0 2 196.206 0.712 10 30 ACEELN C=C[C@@H]([NH2+]Cc1cc(C)no1)C(=O)[O-] 301045692 571869062 /nfs/dbraw/zinc/86/90/62/571869062.db2.gz NWZHOIJIRYKPTH-MRVPVSSYSA-N 0 2 196.206 0.712 10 30 ACEELN C#CCCCn1c[nH+]c(C(=O)[O-])c1 300747517 571872925 /nfs/dbraw/zinc/87/29/25/571872925.db2.gz PRJHYWHTHJVPGV-UHFFFAOYSA-N 0 2 178.191 0.995 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCOC[C@@H]1CC 301053601 571875943 /nfs/dbraw/zinc/87/59/43/571875943.db2.gz YOZNGDXFDJLNCX-IUCAKERBSA-N 0 2 199.250 0.736 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@@H]1CC 301053601 571875945 /nfs/dbraw/zinc/87/59/45/571875945.db2.gz YOZNGDXFDJLNCX-IUCAKERBSA-N 0 2 199.250 0.736 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1CCOC[C@@H]1CC 301053600 571876587 /nfs/dbraw/zinc/87/65/87/571876587.db2.gz YOZNGDXFDJLNCX-DTWKUNHWSA-N 0 2 199.250 0.736 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCOC[C@@H]1CC 301053600 571876591 /nfs/dbraw/zinc/87/65/91/571876591.db2.gz YOZNGDXFDJLNCX-DTWKUNHWSA-N 0 2 199.250 0.736 10 30 ACEELN CN1C(F)=N[C@H](C#N)[C@H]1C#N 39088494 571883646 /nfs/dbraw/zinc/88/36/46/571883646.db2.gz GKVMCEGJARKBQW-RFZPGFLSSA-N 0 2 152.132 0.042 10 30 ACEELN CN1C(F)=N[C@H](C#N)[C@@H]1C#N 39088495 571883921 /nfs/dbraw/zinc/88/39/21/571883921.db2.gz GKVMCEGJARKBQW-UHNVWZDZSA-N 0 2 152.132 0.042 10 30 ACEELN CN1C(F)=N[C@@H](C#N)[C@@H]1C#N 39088493 571884042 /nfs/dbraw/zinc/88/40/42/571884042.db2.gz GKVMCEGJARKBQW-WHFBIAKZSA-N 0 2 152.132 0.042 10 30 ACEELN CN1C(F)=N[C@@H](C#N)[C@H]1C#N 39088492 571885271 /nfs/dbraw/zinc/88/52/71/571885271.db2.gz GKVMCEGJARKBQW-CRCLSJGQSA-N 0 2 152.132 0.042 10 30 ACEELN O=C(C=NO)c1cc([N+](=O)[O-])c[nH]1 687727101 571890368 /nfs/dbraw/zinc/89/03/68/571890368.db2.gz MPELIGMWUMJQBJ-UHFFFAOYSA-N 0 2 183.123 0.566 10 30 ACEELN Cc1cc(C(C#N)C=O)on1 39112826 571891421 /nfs/dbraw/zinc/89/14/21/571891421.db2.gz CJMNCIGPCAYRPE-ZCFIWIBFSA-N 0 2 150.137 0.789 10 30 ACEELN Cc1cc([C@H](C#N)C=O)on1 39112826 571891423 /nfs/dbraw/zinc/89/14/23/571891423.db2.gz CJMNCIGPCAYRPE-ZCFIWIBFSA-N 0 2 150.137 0.789 10 30 ACEELN Cc1cc(C(C#N)C=O)on1 39112827 571891844 /nfs/dbraw/zinc/89/18/44/571891844.db2.gz CJMNCIGPCAYRPE-LURJTMIESA-N 0 2 150.137 0.789 10 30 ACEELN Cc1cc([C@@H](C#N)C=O)on1 39112827 571891847 /nfs/dbraw/zinc/89/18/47/571891847.db2.gz CJMNCIGPCAYRPE-LURJTMIESA-N 0 2 150.137 0.789 10 30 ACEELN CC(=O)C1C(=O)[C@H]2CCCN2C1=O 39116595 571892054 /nfs/dbraw/zinc/89/20/54/571892054.db2.gz XVQFPQDFUXBWIJ-LUFONEFESA-N 0 2 181.191 0.392 10 30 ACEELN NC(=O)CCCCC(=NO)[N+](=O)[O-] 687727640 571892280 /nfs/dbraw/zinc/89/22/80/571892280.db2.gz OPZKIYVLLOTFIP-UHFFFAOYSA-N 0 2 189.171 0.097 10 30 ACEELN C=C[C@@H]([NH2+]Cc1ccon1)C(=O)[O-] 301049846 571894168 /nfs/dbraw/zinc/89/41/68/571894168.db2.gz RZFLLOPBIRBFCZ-SSDOTTSWSA-N 0 2 182.179 0.403 10 30 ACEELN O=c1[nH]c2ccccc2nc1/C=N\O 39122606 571894349 /nfs/dbraw/zinc/89/43/49/571894349.db2.gz GSRGTMHOFIDWAK-YHYXMXQVSA-N 0 2 189.174 0.731 10 30 ACEELN CNC(=[NH+]c1ccccn1)[S@@](=O)[O-] 39117400 571895069 /nfs/dbraw/zinc/89/50/69/571895069.db2.gz AXZZJLVLDKLGJU-UHFFFAOYSA-N 0 2 199.235 0.510 10 30 ACEELN C=C[C@H]([NH2+]Cc1ccon1)C(=O)[O-] 301049847 571896322 /nfs/dbraw/zinc/89/63/22/571896322.db2.gz RZFLLOPBIRBFCZ-ZETCQYMHSA-N 0 2 182.179 0.403 10 30 ACEELN Nc1ccccc1NC(=O)C[N+](=O)[O-] 687727816 571897855 /nfs/dbraw/zinc/89/78/55/571897855.db2.gz GPGVXUPRPOFCER-UHFFFAOYSA-N 0 2 195.178 0.484 10 30 ACEELN C=CCOC(=O)c1[nH]cnc1[N+](=O)[O-] 687728101 571902363 /nfs/dbraw/zinc/90/23/63/571902363.db2.gz AUUVNCQIVMRYPY-UHFFFAOYSA-N 0 2 197.150 0.661 10 30 ACEELN C[C@](Cc1c[nH+]c[nH]1)(C(=O)[O-])[N+](=O)[O-] 687728113 571902415 /nfs/dbraw/zinc/90/24/15/571902415.db2.gz JVHXEWGEXGWKLR-ZETCQYMHSA-N 0 2 199.166 0.072 10 30 ACEELN C[C@](Cc1c[nH]c[nH+]1)(C(=O)[O-])[N+](=O)[O-] 687728113 571902418 /nfs/dbraw/zinc/90/24/18/571902418.db2.gz JVHXEWGEXGWKLR-ZETCQYMHSA-N 0 2 199.166 0.072 10 30 ACEELN C[C@@](Cc1c[nH+]c[nH]1)(C(=O)[O-])[N+](=O)[O-] 687728112 571904397 /nfs/dbraw/zinc/90/43/97/571904397.db2.gz JVHXEWGEXGWKLR-SSDOTTSWSA-N 0 2 199.166 0.072 10 30 ACEELN C[C@@](Cc1c[nH]c[nH+]1)(C(=O)[O-])[N+](=O)[O-] 687728112 571904400 /nfs/dbraw/zinc/90/44/00/571904400.db2.gz JVHXEWGEXGWKLR-SSDOTTSWSA-N 0 2 199.166 0.072 10 30 ACEELN O=CC1NS(=O)(=O)c2ccccc21 39169003 571905581 /nfs/dbraw/zinc/90/55/81/571905581.db2.gz PZBZEOCGMIDYQN-ZETCQYMHSA-N 0 2 197.215 0.219 10 30 ACEELN CCO/C(CC#N)=N\C#N 39198826 571906943 /nfs/dbraw/zinc/90/69/43/571906943.db2.gz FDXSJSYTFLRXGI-TWGQIWQCSA-N 0 2 137.142 0.816 10 30 ACEELN O=C(O)/C(C[NH+]1CCCCC1)=N\[O-] 39206877 571910798 /nfs/dbraw/zinc/91/07/98/571910798.db2.gz GDNCKDTXUUCHFM-CLFYSBASSA-N 0 2 186.211 0.387 10 30 ACEELN C=CC[C@@H]([NH3+])[P@@](=O)([O-])O 196145157 571925014 /nfs/dbraw/zinc/92/50/14/571925014.db2.gz JVVXWINYVPTECL-BYPYZUCNSA-N 0 2 151.102 0.025 10 30 ACEELN C=CC[C@@H]([NH3+])[P@](=O)([O-])O 196145157 571925016 /nfs/dbraw/zinc/92/50/16/571925016.db2.gz JVVXWINYVPTECL-BYPYZUCNSA-N 0 2 151.102 0.025 10 30 ACEELN CC(C)(S)[C@@H]([NH3+])[P@@](=O)([O-])O 39601101 571931917 /nfs/dbraw/zinc/93/19/17/571931917.db2.gz WHVPVIJWNQYBFM-VKHMYHEASA-N 0 2 185.185 0.157 10 30 ACEELN CC(C)(S)[C@@H]([NH3+])[P@](=O)([O-])O 39601101 571931920 /nfs/dbraw/zinc/93/19/20/571931920.db2.gz WHVPVIJWNQYBFM-VKHMYHEASA-N 0 2 185.185 0.157 10 30 ACEELN CC(C)(S)[C@H]([NH3+])[P@@](=O)([O-])O 39601103 571932227 /nfs/dbraw/zinc/93/22/27/571932227.db2.gz WHVPVIJWNQYBFM-GSVOUGTGSA-N 0 2 185.185 0.157 10 30 ACEELN CC(C)(S)[C@H]([NH3+])[P@](=O)([O-])O 39601103 571932229 /nfs/dbraw/zinc/93/22/29/571932229.db2.gz WHVPVIJWNQYBFM-GSVOUGTGSA-N 0 2 185.185 0.157 10 30 ACEELN O=C[C@H]1[C@@H](c2cccnc2)[C@@H]1[N+](=O)[O-] 687810931 571938570 /nfs/dbraw/zinc/93/85/70/571938570.db2.gz VZIUKJJWTZKBHT-DJLDLDEBSA-N 0 2 192.174 0.639 10 30 ACEELN C=C[C@H](C)[NH2+]C[C@@H]1C[N@H+](C)CCN1C 235510575 571941389 /nfs/dbraw/zinc/94/13/89/571941389.db2.gz IATCLCVEEKIHNQ-WDEREUQCSA-N 0 2 197.326 0.396 10 30 ACEELN O=C([O-])[C@H](CS)Nc1cccc[nH+]1 140504935 571947240 /nfs/dbraw/zinc/94/72/40/571947240.db2.gz AZXVMCHQAGNHAH-LURJTMIESA-N 0 2 198.247 0.877 10 30 ACEELN O=C([O-])[C@@H](CS)Nc1cccc[nH+]1 140505105 571949981 /nfs/dbraw/zinc/94/99/81/571949981.db2.gz AZXVMCHQAGNHAH-ZCFIWIBFSA-N 0 2 198.247 0.877 10 30 ACEELN O=[N+]([O-])C(CO)=NNc1ccccc1 687757712 571954924 /nfs/dbraw/zinc/95/49/24/571954924.db2.gz IURKWLJBNNNKIL-UHFFFAOYSA-N 0 2 195.178 0.681 10 30 ACEELN NC(=O)C1=C(O)CCCC1=O 40834803 571961165 /nfs/dbraw/zinc/96/11/65/571961165.db2.gz RBKBSTNPYXIMAN-UHFFFAOYSA-N 0 2 155.153 0.037 10 30 ACEELN C=C(C[NH2+]Cc1nc(C)no1)C(=O)[O-] 235802362 571965641 /nfs/dbraw/zinc/96/56/41/571965641.db2.gz UYXYBLJIATTZMB-UHFFFAOYSA-N 0 2 197.194 0.108 10 30 ACEELN CC[C@@H](C#N)[NH+]1CC(CC(=O)[O-])C1 81744058 571991706 /nfs/dbraw/zinc/99/17/06/571991706.db2.gz AVSIAJRBXYOMLD-QMMMGPOBSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@H](C#N)[NH+]1CC(CC(=O)[O-])C1 81744060 571991851 /nfs/dbraw/zinc/99/18/51/571991851.db2.gz AVSIAJRBXYOMLD-MRVPVSSYSA-N 0 2 182.223 0.695 10 30 ACEELN C#CCC(=O)NOCC 233767255 571993726 /nfs/dbraw/zinc/99/37/26/571993726.db2.gz IDAZPXIFQOTVKI-UHFFFAOYSA-N 0 2 127.143 0.077 10 30 ACEELN N#CCC[NH+]1CC(CC(=O)[O-])C1 81744620 571995518 /nfs/dbraw/zinc/99/55/18/571995518.db2.gz LFJPEOHSNSUEFW-UHFFFAOYSA-N 0 2 168.196 0.307 10 30 ACEELN O=Cc1oc2ccccc2c1O 39136396 571997233 /nfs/dbraw/zinc/99/72/33/571997233.db2.gz QRBOGLHPHCRAJX-MRVPVSSYSA-N 0 2 162.144 0.829 10 30 ACEELN C/C(C=O)=N\O 14620047 572012823 /nfs/dbraw/zinc/01/28/23/572012823.db2.gz PDQYOPNIPOWAFS-ONEGZZNKSA-N 0 2 87.078 0.035 10 30 ACEELN CC/C(=N\O)C(C)=O 14649266 572013348 /nfs/dbraw/zinc/01/33/48/572013348.db2.gz KKJVJCIOIRIFFK-AATRIKPKSA-N 0 2 115.132 0.816 10 30 ACEELN CCOC(=O)[C@H](C#N)CC=O 238305176 572017113 /nfs/dbraw/zinc/01/71/13/572017113.db2.gz YQIDPLZXALINMZ-LURJTMIESA-N 0 2 155.153 0.278 10 30 ACEELN CCOC(=O)C(C#N)CC=O 238305176 572017115 /nfs/dbraw/zinc/01/71/15/572017115.db2.gz YQIDPLZXALINMZ-LURJTMIESA-N 0 2 155.153 0.278 10 30 ACEELN C/C(=N\O)[N+](=O)[O-] 34064456 572050267 /nfs/dbraw/zinc/05/02/67/572050267.db2.gz KPPKPAWZDTYJCJ-NSCUHMNNSA-N 0 2 104.065 0.071 10 30 ACEELN COC(=O)C(C)(C)C(C#N)C#N 113585475 572077845 /nfs/dbraw/zinc/07/78/45/572077845.db2.gz KXZDXMJBQNTYIG-UHFFFAOYSA-N 0 2 166.180 0.849 10 30 ACEELN Cc1c2c([nH]c(=O)c1C#N)OCC2 34582996 572095329 /nfs/dbraw/zinc/09/53/29/572095329.db2.gz LSIWYOSKRGNPKE-UHFFFAOYSA-N 0 2 176.175 0.490 10 30 ACEELN CCSC(C(C)=O)C(=O)NO 238290348 572099458 /nfs/dbraw/zinc/09/94/58/572099458.db2.gz GFVQBAGKTBJCMW-RXMQYKEDSA-N 0 2 177.225 0.203 10 30 ACEELN CCS[C@H](C(C)=O)C(=O)NO 238290348 572099462 /nfs/dbraw/zinc/09/94/62/572099462.db2.gz GFVQBAGKTBJCMW-RXMQYKEDSA-N 0 2 177.225 0.203 10 30 ACEELN CCSC(C(C)=O)C(=O)NO 238287874 572099595 /nfs/dbraw/zinc/09/95/95/572099595.db2.gz GFVQBAGKTBJCMW-YFKPBYRVSA-N 0 2 177.225 0.203 10 30 ACEELN CCS[C@@H](C(C)=O)C(=O)NO 238287874 572099599 /nfs/dbraw/zinc/09/95/99/572099599.db2.gz GFVQBAGKTBJCMW-YFKPBYRVSA-N 0 2 177.225 0.203 10 30 ACEELN COC(CC(C#N)C#N)OC 34599060 572101211 /nfs/dbraw/zinc/10/12/11/572101211.db2.gz CRWRTTJQGXBYEJ-UHFFFAOYSA-N 0 2 154.169 0.659 10 30 ACEELN CCOC(=O)C#C[C@H]1CCC[C@@H]1O 34632765 572103061 /nfs/dbraw/zinc/10/30/61/572103061.db2.gz YEZIBEZNCBQXQR-BDAKNGLRSA-N 0 2 182.219 0.714 10 30 ACEELN CCOC(=O)C#CC1CCC[C@@H]1O 34632765 572103063 /nfs/dbraw/zinc/10/30/63/572103063.db2.gz YEZIBEZNCBQXQR-BDAKNGLRSA-N 0 2 182.219 0.714 10 30 ACEELN O=C(C=C(O)c1ccccc1)NO 238710305 572121979 /nfs/dbraw/zinc/12/19/79/572121979.db2.gz DPEFTNYRWSEYMP-UHFFFAOYSA-N 0 2 179.175 0.765 10 30 ACEELN C=CC[NH2+]Cc1nc(C(=O)[O-])co1 71499002 572155624 /nfs/dbraw/zinc/15/56/24/572155624.db2.gz IHMRIVGWVFDKCP-UHFFFAOYSA-N 0 2 182.179 0.648 10 30 ACEELN C=C(C[N@H+](C)CCC#N)C(=O)[O-] 69907491 572157411 /nfs/dbraw/zinc/15/74/11/572157411.db2.gz YPZHXMTUQLAZKJ-UHFFFAOYSA-N 0 2 168.196 0.473 10 30 ACEELN C=C(C[N@@H+](C)CCC#N)C(=O)[O-] 69907491 572157412 /nfs/dbraw/zinc/15/74/12/572157412.db2.gz YPZHXMTUQLAZKJ-UHFFFAOYSA-N 0 2 168.196 0.473 10 30 ACEELN C[C@H](C#N)[N@H+](C)CCCC(=O)[O-] 43518307 572193654 /nfs/dbraw/zinc/19/36/54/572193654.db2.gz NAVLLRNHRAYJPQ-SSDOTTSWSA-N 0 2 170.212 0.695 10 30 ACEELN C[C@H](C#N)[N@@H+](C)CCCC(=O)[O-] 43518307 572193657 /nfs/dbraw/zinc/19/36/57/572193657.db2.gz NAVLLRNHRAYJPQ-SSDOTTSWSA-N 0 2 170.212 0.695 10 30 ACEELN C[C@H](C#N)[N@H+](C)CCC(=O)[O-] 43518257 572193706 /nfs/dbraw/zinc/19/37/06/572193706.db2.gz SNGKDTWZQZMLJC-ZCFIWIBFSA-N 0 2 156.185 0.305 10 30 ACEELN C[C@H](C#N)[N@@H+](C)CCC(=O)[O-] 43518257 572193708 /nfs/dbraw/zinc/19/37/08/572193708.db2.gz SNGKDTWZQZMLJC-ZCFIWIBFSA-N 0 2 156.185 0.305 10 30 ACEELN C=C1C(=O)C(=O)CC(OC)C1=O 43606110 572202506 /nfs/dbraw/zinc/20/25/06/572202506.db2.gz KGGCKPCQFGNZTC-UHFFFAOYSA-N 0 2 168.148 0.501 10 30 biogenic ACEELN C=C[C@@H]([NH2+]Cc1nccn1C)C(=O)[O-] 300991001 572228102 /nfs/dbraw/zinc/22/81/02/572228102.db2.gz FVXPTIYNHFPMGG-SSDOTTSWSA-N 0 2 195.222 0.149 10 30 ACEELN C=C[C@H]([NH2+]Cc1nccn1C)C(=O)[O-] 300991003 572228687 /nfs/dbraw/zinc/22/86/87/572228687.db2.gz FVXPTIYNHFPMGG-ZETCQYMHSA-N 0 2 195.222 0.149 10 30 ACEELN CC#CCCn1c[nH+]c(C(=O)[O-])c1 300737089 572229302 /nfs/dbraw/zinc/22/93/02/572229302.db2.gz LOTARZUMWMAVSZ-UHFFFAOYSA-N 0 2 178.191 0.995 10 30 ACEELN CCCOCc1nnc(CC#N)[nH]1 70584258 572238468 /nfs/dbraw/zinc/23/84/68/572238468.db2.gz GAYRSTJHEAYESR-UHFFFAOYSA-N 0 2 180.211 0.797 10 30 ACEELN C#Cc1nc(C#N)c(C#N)[nH]1 221692253 572327457 /nfs/dbraw/zinc/32/74/57/572327457.db2.gz CLVPUCSFGCLEAG-UHFFFAOYSA-N 0 2 142.121 0.134 10 30 ACEELN C#CCC(=O)NOC(C)C 307048672 572329362 /nfs/dbraw/zinc/32/93/62/572329362.db2.gz PTMMAAGWKZZXAN-UHFFFAOYSA-N 0 2 141.170 0.466 10 30 ACEELN N#CC(C#N)C[C@@H](O)C(F)(F)F 196602044 572341925 /nfs/dbraw/zinc/34/19/25/572341925.db2.gz ZOOBVVFTRAEDPY-RXMQYKEDSA-N 0 2 178.113 0.963 10 30 ACEELN N#CC(C#N)C[C@H](O)C(F)(F)F 196602035 572342309 /nfs/dbraw/zinc/34/23/09/572342309.db2.gz ZOOBVVFTRAEDPY-YFKPBYRVSA-N 0 2 178.113 0.963 10 30 ACEELN C#CCONC(=O)[C@]1(C)C[C@@H]1F 307112889 572349409 /nfs/dbraw/zinc/34/94/09/572349409.db2.gz ABSWMOSTHZURSP-POYBYMJQSA-N 0 2 171.171 0.416 10 30 ACEELN C[C@@H](O)/C(=N/O)c1ccc(O)cc1 140916869 572354744 /nfs/dbraw/zinc/35/47/44/572354744.db2.gz KVQDMSHSJJIPBR-AKIGOBDWSA-N 0 2 181.191 0.951 10 30 ACEELN C#CCONC(=O)[C@@H](S)C(C)C 307999562 572364055 /nfs/dbraw/zinc/36/40/55/572364055.db2.gz YMFWQSLGWFFOAM-ZETCQYMHSA-N 0 2 187.264 0.622 10 30 ACEELN C#CCONC(=O)[C@H](S)C(C)C 307999561 572366170 /nfs/dbraw/zinc/36/61/70/572366170.db2.gz YMFWQSLGWFFOAM-SSDOTTSWSA-N 0 2 187.264 0.622 10 30 ACEELN C#CCONC(=O)[C@]1(C)C[C@H]1F 307112888 572368775 /nfs/dbraw/zinc/36/87/75/572368775.db2.gz ABSWMOSTHZURSP-HTRCEHHLSA-N 0 2 171.171 0.416 10 30 ACEELN C[C@H](CC[NH2+]CC#N)CCC(=O)[O-] 83682028 572373687 /nfs/dbraw/zinc/37/36/87/572373687.db2.gz BWGAPEPUMAYJPG-QMMMGPOBSA-N 0 2 184.239 0.991 10 30 ACEELN C[C@@H](CC[NH2+]CC#N)CCC(=O)[O-] 83682029 572373211 /nfs/dbraw/zinc/37/32/11/572373211.db2.gz BWGAPEPUMAYJPG-MRVPVSSYSA-N 0 2 184.239 0.991 10 30 ACEELN C#CCONC(=O)[C@@]1(C)C[C@@H]1F 307112891 572380310 /nfs/dbraw/zinc/38/03/10/572380310.db2.gz ABSWMOSTHZURSP-XPUUQOCRSA-N 0 2 171.171 0.416 10 30 ACEELN C#CCONC(=O)[C@@]1(C)C[C@H]1F 307112890 572381578 /nfs/dbraw/zinc/38/15/78/572381578.db2.gz ABSWMOSTHZURSP-SVRRBLITSA-N 0 2 171.171 0.416 10 30 ACEELN C=C1CC[NH+](C[C@H]2C[NH2+]CCO2)CC1 307171012 572384329 /nfs/dbraw/zinc/38/43/29/572384329.db2.gz BNRCNEASUGFZAI-LLVKDONJSA-N 0 2 196.294 0.627 10 30 ACEELN O=C([O-])CC/[NH+]=C\c1ccncc1 308005876 572385365 /nfs/dbraw/zinc/38/53/65/572385365.db2.gz BLVZMEDECFPHCE-XFFZJAGNSA-N 0 2 178.191 0.975 10 30 ACEELN CCC=N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 238226234 572386839 /nfs/dbraw/zinc/38/68/39/572386839.db2.gz IIBUCQOYHBMURM-DQNGGVRSSA-N 0 2 195.222 0.886 10 30 ACEELN CCC=N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 238226234 572386844 /nfs/dbraw/zinc/38/68/44/572386844.db2.gz IIBUCQOYHBMURM-DQNGGVRSSA-N 0 2 195.222 0.886 10 30 ACEELN CCC=N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 238226307 572388183 /nfs/dbraw/zinc/38/81/83/572388183.db2.gz IIBUCQOYHBMURM-FSXAFEARSA-N 0 2 195.222 0.886 10 30 ACEELN CCC=N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 238226307 572388189 /nfs/dbraw/zinc/38/81/89/572388189.db2.gz IIBUCQOYHBMURM-FSXAFEARSA-N 0 2 195.222 0.886 10 30 ACEELN CCOC[N@@H+]1CCC[C@H](C=O)C1 83756542 572389634 /nfs/dbraw/zinc/38/96/34/572389634.db2.gz GGFJSKZQWQJILH-VIFPVBQESA-N 0 2 171.240 0.891 10 30 ACEELN CCOC[N@@H+]1CCC[C@@H](C=O)C1 83756543 572391756 /nfs/dbraw/zinc/39/17/56/572391756.db2.gz GGFJSKZQWQJILH-SECBINFHSA-N 0 2 171.240 0.891 10 30 ACEELN O=C(O)C(C[NH+]1CCCCC1)=N[O-] 308007786 572393911 /nfs/dbraw/zinc/39/39/11/572393911.db2.gz GDNCKDTXUUCHFM-UHFFFAOYSA-N 0 2 186.211 0.387 10 30 ACEELN C=C([C@@H]([NH3+])c1nc[nH]n1)C(F)(F)F 307259900 572394420 /nfs/dbraw/zinc/39/44/20/572394420.db2.gz DBLCQYGIYWBOGR-SCSAIBSYSA-N 0 2 192.144 0.923 10 30 ACEELN C=CCc1c(O)nc2[nH]cnn2c1=O 307202362 572418412 /nfs/dbraw/zinc/41/84/12/572418412.db2.gz DSJZEKKXIOLLNV-UHFFFAOYSA-N 0 2 192.178 0.264 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](C)[C@@H]1C 307223758 572422870 /nfs/dbraw/zinc/42/28/70/572422870.db2.gz AAZXJGAHOGGLAR-XHNCKOQMSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@@H](C)[C@@H]1C 307223758 572422872 /nfs/dbraw/zinc/42/28/72/572422872.db2.gz AAZXJGAHOGGLAR-XHNCKOQMSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](C)[C@@H]1C 307223741 572423622 /nfs/dbraw/zinc/42/36/22/572423622.db2.gz AAZXJGAHOGGLAR-DJLDLDEBSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](C)[C@@H]1C 307223741 572423625 /nfs/dbraw/zinc/42/36/25/572423625.db2.gz AAZXJGAHOGGLAR-DJLDLDEBSA-N 0 2 199.250 0.735 10 30 ACEELN C[C@@H](C#N)C[N@H+](C)/C=C\C(=O)[O-] 211623876 572423693 /nfs/dbraw/zinc/42/36/93/572423693.db2.gz FQTKQLYZKUYYSO-AVALRIAPSA-N 0 2 168.196 0.676 10 30 ACEELN C[C@@H](C#N)C[N@@H+](C)/C=C\C(=O)[O-] 211623876 572423696 /nfs/dbraw/zinc/42/36/96/572423696.db2.gz FQTKQLYZKUYYSO-AVALRIAPSA-N 0 2 168.196 0.676 10 30 ACEELN C[C@H](C#N)C[N@H+](C)/C=C\C(=O)[O-] 211623801 572425107 /nfs/dbraw/zinc/42/51/07/572425107.db2.gz FQTKQLYZKUYYSO-KFOINNEUSA-N 0 2 168.196 0.676 10 30 ACEELN C[C@H](C#N)C[N@@H+](C)/C=C\C(=O)[O-] 211623801 572425112 /nfs/dbraw/zinc/42/51/12/572425112.db2.gz FQTKQLYZKUYYSO-KFOINNEUSA-N 0 2 168.196 0.676 10 30 ACEELN CC#CCCn1cc[nH+]c1C(=O)[O-] 307312748 572452578 /nfs/dbraw/zinc/45/25/78/572452578.db2.gz SNEUISJHKMZZIE-UHFFFAOYSA-N 0 2 178.191 0.995 10 30 ACEELN C#CCCn1cc[nH+]c1C(=O)[O-] 307345765 572463215 /nfs/dbraw/zinc/46/32/15/572463215.db2.gz OEZMCQNCXFKQKY-UHFFFAOYSA-N 0 2 164.164 0.605 10 30 ACEELN CC[C@@H](CC(=O)[O-])[NH2+][C@H](C)C#N 238258000 572469068 /nfs/dbraw/zinc/46/90/68/572469068.db2.gz REEFVCGEPHJEAW-RQJHMYQMSA-N 0 2 170.212 0.741 10 30 ACEELN CC[C@@H](CC(=O)[O-])[NH2+][C@@H](C)C#N 238257990 572470700 /nfs/dbraw/zinc/47/07/00/572470700.db2.gz REEFVCGEPHJEAW-BQBZGAKWSA-N 0 2 170.212 0.741 10 30 ACEELN Cc1nc[nH]c1C=[NH+]CCC(=O)[O-] 308038085 572471064 /nfs/dbraw/zinc/47/10/64/572471064.db2.gz YSKUXYLVXKKACN-RUDMXATFSA-N 0 2 181.195 0.612 10 30 ACEELN CCOCc1nnc(CC#N)[nH]1 84065479 572488891 /nfs/dbraw/zinc/48/88/91/572488891.db2.gz UOQMAFXBHSMMBN-UHFFFAOYSA-N 0 2 166.184 0.407 10 30 ACEELN CCC(=NO)C(C)=O 256283099 572503117 /nfs/dbraw/zinc/50/31/17/572503117.db2.gz KKJVJCIOIRIFFK-UHFFFAOYSA-N 0 2 115.132 0.816 10 30 ACEELN C#CCONC(=O)c1c[nH]ccc1=O 307401063 572516976 /nfs/dbraw/zinc/51/69/76/572516976.db2.gz HVSHKZXWFMTMSC-UHFFFAOYSA-N 0 2 192.174 0.082 10 30 ACEELN N#CC[NH2+]C[C@@H]1CCCC[C@H]1C(=O)[O-] 84306647 572524173 /nfs/dbraw/zinc/52/41/73/572524173.db2.gz QBMJVNDONCEHSG-DTWKUNHWSA-N 0 2 196.250 0.991 10 30 ACEELN C[C@H](C#N)[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307319 572524251 /nfs/dbraw/zinc/52/42/51/572524251.db2.gz MGNXDJKVZHAGRH-VGMNWLOBSA-N 0 2 196.250 0.989 10 30 ACEELN N#CC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-] 84307414 572524292 /nfs/dbraw/zinc/52/42/92/572524292.db2.gz RPVBTKIUPCTJDH-HTQZYQBOSA-N 0 2 182.223 0.600 10 30 ACEELN N#CC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-] 84307419 572524971 /nfs/dbraw/zinc/52/49/71/572524971.db2.gz RPVBTKIUPCTJDH-JGVFFNPUSA-N 0 2 182.223 0.600 10 30 ACEELN N#CC[NH2+]C[C@H]1CCCC[C@H]1C(=O)[O-] 84306653 572525475 /nfs/dbraw/zinc/52/54/75/572525475.db2.gz QBMJVNDONCEHSG-RKDXNWHRSA-N 0 2 196.250 0.991 10 30 ACEELN N#CC[NH2+]C[C@@H]1CCCC[C@@H]1C(=O)[O-] 84306646 572526135 /nfs/dbraw/zinc/52/61/35/572526135.db2.gz QBMJVNDONCEHSG-IUCAKERBSA-N 0 2 196.250 0.991 10 30 ACEELN C[C@H](C#N)[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307325 572526232 /nfs/dbraw/zinc/52/62/32/572526232.db2.gz MGNXDJKVZHAGRH-HLTSFMKQSA-N 0 2 196.250 0.989 10 30 ACEELN N#CC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-] 84307424 572526466 /nfs/dbraw/zinc/52/64/66/572526466.db2.gz RPVBTKIUPCTJDH-YUMQZZPRSA-N 0 2 182.223 0.600 10 30 ACEELN N#CC[NH2+]C[C@H]1CCCC[C@@H]1C(=O)[O-] 84306650 572527625 /nfs/dbraw/zinc/52/76/25/572527625.db2.gz QBMJVNDONCEHSG-BDAKNGLRSA-N 0 2 196.250 0.991 10 30 ACEELN N#CC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-] 84307421 572527653 /nfs/dbraw/zinc/52/76/53/572527653.db2.gz RPVBTKIUPCTJDH-SFYZADRCSA-N 0 2 182.223 0.600 10 30 ACEELN N#Cc1cc(=O)[nH]nc1-c1ccc[nH]1 250772107 572531405 /nfs/dbraw/zinc/53/14/05/572531405.db2.gz AUJLBYYTSCQCJO-UHFFFAOYSA-N 0 2 186.174 0.637 10 30 ACEELN N#Cc1cc(=O)[nH]nc1-c1cc[nH]c1 250791985 572534183 /nfs/dbraw/zinc/53/41/83/572534183.db2.gz SIMCYMSQPOKCKI-UHFFFAOYSA-N 0 2 186.174 0.637 10 30 ACEELN CC[C@H](CC(=O)[O-])[NH2+][C@H](C)C#N 238295387 572538697 /nfs/dbraw/zinc/53/86/97/572538697.db2.gz REEFVCGEPHJEAW-RNFRBKRXSA-N 0 2 170.212 0.741 10 30 ACEELN CC[C@H](CC(=O)[O-])[NH2+][C@@H](C)C#N 238295379 572538838 /nfs/dbraw/zinc/53/88/38/572538838.db2.gz REEFVCGEPHJEAW-NKWVEPMBSA-N 0 2 170.212 0.741 10 30 ACEELN CCC(C#N)C(=O)C(OC)OC 238298717 572541126 /nfs/dbraw/zinc/54/11/26/572541126.db2.gz OXBBXJAXQCZKJJ-ZCFIWIBFSA-N 0 2 171.196 0.724 10 30 ACEELN CCC(C#N)C(=O)C(OC)OC 238313989 572553890 /nfs/dbraw/zinc/55/38/90/572553890.db2.gz OXBBXJAXQCZKJJ-LURJTMIESA-N 0 2 171.196 0.724 10 30 ACEELN C#CCONC(=O)[C@H]1CCCCS1 306160070 572565452 /nfs/dbraw/zinc/56/54/52/572565452.db2.gz FGZYWGRRQVFSSX-MRVPVSSYSA-N 0 2 199.275 0.953 10 30 ACEELN C=C/C=[NH+]\[C@H](C)C(=O)[O-] 307821594 572567224 /nfs/dbraw/zinc/56/72/24/572567224.db2.gz ZVHSWGYVLFVLOF-NXQQLJTGSA-N 0 2 127.143 0.716 10 30 ACEELN C#CCONc1cnc(C#N)cn1 306194875 572567393 /nfs/dbraw/zinc/56/73/93/572567393.db2.gz GTDDMOGBRZFUKL-UHFFFAOYSA-N 0 2 174.163 0.325 10 30 ACEELN C#CCON=c1cnc(C#N)c[nH]1 306194875 572567399 /nfs/dbraw/zinc/56/73/99/572567399.db2.gz GTDDMOGBRZFUKL-UHFFFAOYSA-N 0 2 174.163 0.325 10 30 ACEELN N#CC=C1NNC(=S)S1 45823874 572567930 /nfs/dbraw/zinc/56/79/30/572567930.db2.gz CAXJKNLATRLAOG-UHFFFAOYSA-N 0 2 157.223 0.893 10 30 ACEELN CCC[N@H+](CC#N)C[C@H](C)C(=O)[O-] 71737949 572578423 /nfs/dbraw/zinc/57/84/23/572578423.db2.gz MWKJVLUBYXLLMF-QMMMGPOBSA-N 0 2 184.239 0.943 10 30 ACEELN CCC[N@@H+](CC#N)C[C@H](C)C(=O)[O-] 71737949 572578429 /nfs/dbraw/zinc/57/84/29/572578429.db2.gz MWKJVLUBYXLLMF-QMMMGPOBSA-N 0 2 184.239 0.943 10 30 ACEELN CC(C)[N@H+](CC#N)C[C@@H](C)C(=O)[O-] 71737958 572580497 /nfs/dbraw/zinc/58/04/97/572580497.db2.gz WRGSZJWYLAJPRE-MRVPVSSYSA-N 0 2 184.239 0.941 10 30 ACEELN CC(C)[N@@H+](CC#N)C[C@@H](C)C(=O)[O-] 71737958 572580500 /nfs/dbraw/zinc/58/05/00/572580500.db2.gz WRGSZJWYLAJPRE-MRVPVSSYSA-N 0 2 184.239 0.941 10 30 ACEELN CCC[N@H+](CC#N)C[C@@H](C)C(=O)[O-] 71737948 572581893 /nfs/dbraw/zinc/58/18/93/572581893.db2.gz MWKJVLUBYXLLMF-MRVPVSSYSA-N 0 2 184.239 0.943 10 30 ACEELN CCC[N@@H+](CC#N)C[C@@H](C)C(=O)[O-] 71737948 572581896 /nfs/dbraw/zinc/58/18/96/572581896.db2.gz MWKJVLUBYXLLMF-MRVPVSSYSA-N 0 2 184.239 0.943 10 30 ACEELN CC(C)[N@H+](CC#N)C[C@H](C)C(=O)[O-] 71737959 572582078 /nfs/dbraw/zinc/58/20/78/572582078.db2.gz WRGSZJWYLAJPRE-QMMMGPOBSA-N 0 2 184.239 0.941 10 30 ACEELN CC(C)[N@@H+](CC#N)C[C@H](C)C(=O)[O-] 71737959 572582082 /nfs/dbraw/zinc/58/20/82/572582082.db2.gz WRGSZJWYLAJPRE-QMMMGPOBSA-N 0 2 184.239 0.941 10 30 ACEELN C#CCONC(=O)[C@H]1CCCS1 306264520 572582860 /nfs/dbraw/zinc/58/28/60/572582860.db2.gz AJFLYNQHYDAOBD-SSDOTTSWSA-N 0 2 185.248 0.563 10 30 ACEELN C=CCc1c(OC)ccn(O)c1=O 306234198 572585527 /nfs/dbraw/zinc/58/55/27/572585527.db2.gz MHWHECYVXMPYNE-UHFFFAOYSA-N 0 2 181.191 0.823 10 30 ACEELN NC(=[NH+]OCC(=O)[O-])c1ccccc1 114741617 572587312 /nfs/dbraw/zinc/58/73/12/572587312.db2.gz WZCHFVMMJBQDCS-UHFFFAOYSA-N 0 2 194.190 0.408 10 30 ACEELN C#CCONC(=O)[C@@H]1CCCS1 306264524 572589378 /nfs/dbraw/zinc/58/93/78/572589378.db2.gz AJFLYNQHYDAOBD-ZETCQYMHSA-N 0 2 185.248 0.563 10 30 ACEELN O=C(NC1CC1)C(Cl)=NO 307834943 572591310 /nfs/dbraw/zinc/59/13/10/572591310.db2.gz TUMHDDYCSWAUFG-UHFFFAOYSA-N 0 2 162.576 0.292 10 30 ACEELN O=C(C=NO)c1cccnc1 255986957 572607017 /nfs/dbraw/zinc/60/70/17/572607017.db2.gz MAZUXGSAOIEIIG-UHFFFAOYSA-N 0 2 150.137 0.724 10 30 ACEELN N#Cc1cc2c(cc1O)OCC2=O 714112968 572617663 /nfs/dbraw/zinc/61/76/63/572617663.db2.gz BHAXRIPPJLLVMY-UHFFFAOYSA-N 0 2 175.143 0.839 10 30 ACEELN N#Cc1c(O)ccc2c1OCC2=O 714113016 572618089 /nfs/dbraw/zinc/61/80/89/572618089.db2.gz FTCUCLTWFSVQDA-UHFFFAOYSA-N 0 2 175.143 0.839 10 30 ACEELN N#Cc1cc(O)c2c(c1)C(=O)CO2 714114796 572628923 /nfs/dbraw/zinc/62/89/23/572628923.db2.gz VCQYJCXCZVJHHO-UHFFFAOYSA-N 0 2 175.143 0.839 10 30 ACEELN C=C(C)C[N@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 306439762 572629688 /nfs/dbraw/zinc/62/96/88/572629688.db2.gz OPXIELUIYPAANJ-RKDXNWHRSA-N 0 2 199.250 0.736 10 30 ACEELN C=C(C)C[N@@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 306439762 572629689 /nfs/dbraw/zinc/62/96/89/572629689.db2.gz OPXIELUIYPAANJ-RKDXNWHRSA-N 0 2 199.250 0.736 10 30 ACEELN C=C(C)C[N@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 306439761 572630141 /nfs/dbraw/zinc/63/01/41/572630141.db2.gz OPXIELUIYPAANJ-IUCAKERBSA-N 0 2 199.250 0.736 10 30 ACEELN C=C(C)C[N@@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 306439761 572630144 /nfs/dbraw/zinc/63/01/44/572630144.db2.gz OPXIELUIYPAANJ-IUCAKERBSA-N 0 2 199.250 0.736 10 30 ACEELN C=C[C@@H](O)C(C)C#CC(=O)OC 307614741 572634226 /nfs/dbraw/zinc/63/42/26/572634226.db2.gz LQVJZOSEMSJDTC-HTQZYQBOSA-N 0 2 168.192 0.346 10 30 ACEELN C=C[C@@H](O)[C@H](C)C#CC(=O)OC 307614741 572634228 /nfs/dbraw/zinc/63/42/28/572634228.db2.gz LQVJZOSEMSJDTC-HTQZYQBOSA-N 0 2 168.192 0.346 10 30 ACEELN C=CC[N@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 307696440 572634882 /nfs/dbraw/zinc/63/48/82/572634882.db2.gz DJRGLTAIRGHMKO-HTQZYQBOSA-N 0 2 185.223 0.346 10 30 ACEELN C=CC[N@@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 307696440 572634887 /nfs/dbraw/zinc/63/48/87/572634887.db2.gz DJRGLTAIRGHMKO-HTQZYQBOSA-N 0 2 185.223 0.346 10 30 ACEELN O=[N+]([O-])c1cccnc1C=NO 256009574 572641727 /nfs/dbraw/zinc/64/17/27/572641727.db2.gz WRNGNTBECZZSFU-UHFFFAOYSA-N 0 2 167.124 0.798 10 30 ACEELN C=C[C@H](CO)NC(=O)C(F)(F)Cl 308084236 572641971 /nfs/dbraw/zinc/64/19/71/572641971.db2.gz MHGMDVCUCHJLKI-SCSAIBSYSA-N 0 2 199.584 0.481 10 30 ACEELN C=C[C@@H](CO)NC(=O)C(F)(F)Cl 308084234 572642088 /nfs/dbraw/zinc/64/20/88/572642088.db2.gz MHGMDVCUCHJLKI-BYPYZUCNSA-N 0 2 199.584 0.481 10 30 ACEELN C=CC[N@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 307696443 572644501 /nfs/dbraw/zinc/64/45/01/572644501.db2.gz DJRGLTAIRGHMKO-YUMQZZPRSA-N 0 2 185.223 0.346 10 30 ACEELN C=CC[N@@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 307696443 572644505 /nfs/dbraw/zinc/64/45/05/572644505.db2.gz DJRGLTAIRGHMKO-YUMQZZPRSA-N 0 2 185.223 0.346 10 30 ACEELN C=C(C)C[N@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 306439760 572646316 /nfs/dbraw/zinc/64/63/16/572646316.db2.gz OPXIELUIYPAANJ-DTWKUNHWSA-N 0 2 199.250 0.736 10 30 ACEELN C=C(C)C[N@@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 306439760 572646319 /nfs/dbraw/zinc/64/63/19/572646319.db2.gz OPXIELUIYPAANJ-DTWKUNHWSA-N 0 2 199.250 0.736 10 30 ACEELN C#CCC[N@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 306411407 572648036 /nfs/dbraw/zinc/64/80/36/572648036.db2.gz VNIPHKRIIIJOLP-RKDXNWHRSA-N 0 2 197.234 0.184 10 30 ACEELN C#CCC[N@@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 306411407 572648039 /nfs/dbraw/zinc/64/80/39/572648039.db2.gz VNIPHKRIIIJOLP-RKDXNWHRSA-N 0 2 197.234 0.184 10 30 ACEELN C#CCC[N@H+]1CCO[C@H](C)[C@H]1C(=O)[O-] 306411404 572648415 /nfs/dbraw/zinc/64/84/15/572648415.db2.gz VNIPHKRIIIJOLP-BDAKNGLRSA-N 0 2 197.234 0.184 10 30 ACEELN C#CCC[N@@H+]1CCO[C@H](C)[C@H]1C(=O)[O-] 306411404 572648420 /nfs/dbraw/zinc/64/84/20/572648420.db2.gz VNIPHKRIIIJOLP-BDAKNGLRSA-N 0 2 197.234 0.184 10 30 ACEELN C#CCC[N@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 306411406 572649130 /nfs/dbraw/zinc/64/91/30/572649130.db2.gz VNIPHKRIIIJOLP-IUCAKERBSA-N 0 2 197.234 0.184 10 30 ACEELN C#CCC[N@@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 306411406 572649135 /nfs/dbraw/zinc/64/91/35/572649135.db2.gz VNIPHKRIIIJOLP-IUCAKERBSA-N 0 2 197.234 0.184 10 30 ACEELN N#Cc1ccc2c(c1O)C(=O)CO2 714118920 572649591 /nfs/dbraw/zinc/64/95/91/572649591.db2.gz AWEAPEOEZZGFSI-UHFFFAOYSA-N 0 2 175.143 0.839 10 30 ACEELN C#CCONc1cc(OC)ncn1 306416138 572655885 /nfs/dbraw/zinc/65/58/85/572655885.db2.gz QZTUKPIYRANHHH-UHFFFAOYSA-N 0 2 179.179 0.462 10 30 ACEELN CCONC(=O)C#CC1CCOC1 307617471 572661424 /nfs/dbraw/zinc/66/14/24/572661424.db2.gz RPPMMZNFZPQYDC-MRVPVSSYSA-N 0 2 183.207 0.094 10 30 ACEELN CCONC(=O)C#C[C@@H]1CCOC1 307617471 572661430 /nfs/dbraw/zinc/66/14/30/572661430.db2.gz RPPMMZNFZPQYDC-MRVPVSSYSA-N 0 2 183.207 0.094 10 30 ACEELN C#CCC[N@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 306411405 572668905 /nfs/dbraw/zinc/66/89/05/572668905.db2.gz VNIPHKRIIIJOLP-DTWKUNHWSA-N 0 2 197.234 0.184 10 30 ACEELN C#CCC[N@@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 306411405 572668909 /nfs/dbraw/zinc/66/89/09/572668909.db2.gz VNIPHKRIIIJOLP-DTWKUNHWSA-N 0 2 197.234 0.184 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)OC[C@@H]1C 301053820 572670777 /nfs/dbraw/zinc/67/07/77/572670777.db2.gz ZBZJMWUIASYSNN-DJLDLDEBSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@@H]1C 301053820 572670783 /nfs/dbraw/zinc/67/07/83/572670783.db2.gz ZBZJMWUIASYSNN-DJLDLDEBSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCOCC1(C)C 301051963 572672340 /nfs/dbraw/zinc/67/23/40/572672340.db2.gz VEVVPLLDXCDPRF-QMMMGPOBSA-N 0 2 199.250 0.736 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCOCC1(C)C 301051963 572672344 /nfs/dbraw/zinc/67/23/44/572672344.db2.gz VEVVPLLDXCDPRF-QMMMGPOBSA-N 0 2 199.250 0.736 10 30 ACEELN CCONC(=O)C#CC1CCOC1 307617472 572673849 /nfs/dbraw/zinc/67/38/49/572673849.db2.gz RPPMMZNFZPQYDC-QMMMGPOBSA-N 0 2 183.207 0.094 10 30 ACEELN CCONC(=O)C#C[C@H]1CCOC1 307617472 572673850 /nfs/dbraw/zinc/67/38/50/572673850.db2.gz RPPMMZNFZPQYDC-QMMMGPOBSA-N 0 2 183.207 0.094 10 30 ACEELN C#CC[N@H+](/C=C/C(=O)[O-])CC 307647330 572682402 /nfs/dbraw/zinc/68/24/02/572682402.db2.gz CMUIIEAPYRIIFI-FNORWQNLSA-N 0 2 153.181 0.540 10 30 ACEELN C#CC[N@@H+](/C=C/C(=O)[O-])CC 307647330 572682405 /nfs/dbraw/zinc/68/24/05/572682405.db2.gz CMUIIEAPYRIIFI-FNORWQNLSA-N 0 2 153.181 0.540 10 30 ACEELN C=C(C[NH2+]CC(F)F)C(=O)[O-] 236422387 572685728 /nfs/dbraw/zinc/68/57/28/572685728.db2.gz CHVRMVWCBQOKJO-UHFFFAOYSA-N 0 2 165.139 0.482 10 30 ACEELN C=C(C[NH2+]N1CCCCC1)C(=O)[O-] 236423450 572689219 /nfs/dbraw/zinc/68/92/19/572689219.db2.gz QAUYOLKFVJFHJF-UHFFFAOYSA-N 0 2 184.239 0.618 10 30 ACEELN C=CC[N@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 307696441 572694399 /nfs/dbraw/zinc/69/43/99/572694399.db2.gz DJRGLTAIRGHMKO-JGVFFNPUSA-N 0 2 185.223 0.346 10 30 ACEELN C=CC[N@@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 307696441 572694404 /nfs/dbraw/zinc/69/44/04/572694404.db2.gz DJRGLTAIRGHMKO-JGVFFNPUSA-N 0 2 185.223 0.346 10 30 ACEELN N#CC(=NO)c1cccnc1 307874306 572705207 /nfs/dbraw/zinc/70/52/07/572705207.db2.gz RQXUXVWKNZMBAA-UHFFFAOYSA-N 0 2 147.137 0.783 10 30 ACEELN CCOC(=O)[C@H](C#N)C=NO 307880141 572712785 /nfs/dbraw/zinc/71/27/85/572712785.db2.gz XTVKBXSNJOIUKH-RXMQYKEDSA-N 0 2 156.141 0.149 10 30 ACEELN CCOC(=O)[C@@H](C#N)C=NO 307880142 572713112 /nfs/dbraw/zinc/71/31/12/572713112.db2.gz XTVKBXSNJOIUKH-YFKPBYRVSA-N 0 2 156.141 0.149 10 30 ACEELN C=C(C)CCN1C(=O)NC(=O)C1=O 306636296 572724357 /nfs/dbraw/zinc/72/43/57/572724357.db2.gz DSPWSPDBPBJEMM-UHFFFAOYSA-N 0 2 182.179 0.031 10 30 ACEELN O=C([O-])CC/[NH+]=C\c1ncc[nH]1 307890473 572736455 /nfs/dbraw/zinc/73/64/55/572736455.db2.gz PQDPMZPFIOGJAK-YVMONPNESA-N 0 2 167.168 0.303 10 30 ACEELN Cc1nc(O)c(C=NO)c(=O)[nH]1 254834945 572743905 /nfs/dbraw/zinc/74/39/05/572743905.db2.gz OKEOMRQFEOYORJ-UHFFFAOYSA-N 0 2 169.140 0.004 10 30 ACEELN ON=C(c1ncon1)N1CCCCC1 254877102 572744113 /nfs/dbraw/zinc/74/41/13/572744113.db2.gz CEDPIUNDCZDINF-UHFFFAOYSA-N 0 2 196.210 0.691 10 30 ACEELN NN=Cc1cccc([N+](=O)[O-])c1O 254814656 572746522 /nfs/dbraw/zinc/74/65/22/572746522.db2.gz PRELXFJJUSBKFY-UHFFFAOYSA-N 0 2 181.151 0.593 10 30 ACEELN CC(=O)/C=C\C(C(=O)[O-])=C(/C)[NH3+] 307904638 572749552 /nfs/dbraw/zinc/74/95/52/572749552.db2.gz QUQJXXXGCAQJLF-CWWKMNTPSA-N 0 2 169.180 0.449 10 30 ACEELN CC(=O)/C=C/C(C(=O)[O-])=C(\C)[NH3+] 307904640 572749615 /nfs/dbraw/zinc/74/96/15/572749615.db2.gz QUQJXXXGCAQJLF-FDTUMDBZSA-N 0 2 169.180 0.449 10 30 ACEELN CC[C@@H](C#N)C(=O)[C@H]1COCCO1 55302144 572761911 /nfs/dbraw/zinc/76/19/11/572761911.db2.gz SPBYVBXIPOPZRB-JGVFFNPUSA-N 0 2 183.207 0.521 10 30 ACEELN N#CCCCn1c[nH+]c(C(=O)[O-])c1 236473439 572762925 /nfs/dbraw/zinc/76/29/25/572762925.db2.gz STWRRAMRCDKQAC-UHFFFAOYSA-N 0 2 179.179 0.885 10 30 ACEELN CC[C@@H](C#N)C(=O)[C@@H]1COCCO1 55302140 572763161 /nfs/dbraw/zinc/76/31/61/572763161.db2.gz SPBYVBXIPOPZRB-YUMQZZPRSA-N 0 2 183.207 0.521 10 30 ACEELN CC[C@H](C#N)C(=O)[C@H]1COCCO1 55302145 572763957 /nfs/dbraw/zinc/76/39/57/572763957.db2.gz SPBYVBXIPOPZRB-HTQZYQBOSA-N 0 2 183.207 0.521 10 30 ACEELN CC[C@H](C#N)C(=O)[C@@H]1COCCO1 55302142 572764472 /nfs/dbraw/zinc/76/44/72/572764472.db2.gz SPBYVBXIPOPZRB-SFYZADRCSA-N 0 2 183.207 0.521 10 30 ACEELN CNC(=O)ON=C(Cl)C(C)=NO 307918222 572765475 /nfs/dbraw/zinc/76/54/75/572765475.db2.gz SUCMAGZRKYWQKX-UHFFFAOYSA-N 0 2 193.590 0.745 10 30 ACEELN C#CCONC(=O)CSCC=C 308125321 572771822 /nfs/dbraw/zinc/77/18/22/572771822.db2.gz VAUIADANIXQOFC-UHFFFAOYSA-N 0 2 185.248 0.587 10 30 ACEELN C=CCN1C(=O)C=CCC1=O 307720729 572800488 /nfs/dbraw/zinc/80/04/88/572800488.db2.gz PEZONSIZDBTDEI-UHFFFAOYSA-N 0 2 151.165 0.488 10 30 ACEELN C#C[C@H](C)[N@@H+](C)CCn1cc[nH+]c1 308138675 572808439 /nfs/dbraw/zinc/80/84/39/572808439.db2.gz HAHHWQSMJLTFCI-JTQLQIEISA-N 0 2 177.251 0.837 10 30 ACEELN C#C[C@@H](C)[N@@H+](C)CCn1cc[nH+]c1 308138676 572809743 /nfs/dbraw/zinc/80/97/43/572809743.db2.gz HAHHWQSMJLTFCI-SNVBAGLBSA-N 0 2 177.251 0.837 10 30 ACEELN C[C@H](C#N)[N@H+]1CCC[C@H](C(=O)[O-])C1 49934163 572828607 /nfs/dbraw/zinc/82/86/07/572828607.db2.gz HNBWFSPVXGOEPO-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@@H+]1CCC[C@H](C(=O)[O-])C1 49934163 572828604 /nfs/dbraw/zinc/82/86/04/572828604.db2.gz HNBWFSPVXGOEPO-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C=C[C@H](O)C(C)C#CC(=O)OC 306963435 572829991 /nfs/dbraw/zinc/82/99/91/572829991.db2.gz LQVJZOSEMSJDTC-SFYZADRCSA-N 0 2 168.192 0.346 10 30 ACEELN C=C[C@H](O)[C@H](C)C#CC(=O)OC 306963435 572829996 /nfs/dbraw/zinc/82/99/96/572829996.db2.gz LQVJZOSEMSJDTC-SFYZADRCSA-N 0 2 168.192 0.346 10 30 ACEELN Cc1c(O)n2ncc(C#N)c2[nH]c1=O 71474377 572832796 /nfs/dbraw/zinc/83/27/96/572832796.db2.gz ACZGWDNFIYHOHA-UHFFFAOYSA-N 0 2 190.162 0.321 10 30 ACEELN CCC(=O)CC(C#N)C(=O)OC 75557523 572864967 /nfs/dbraw/zinc/86/49/67/572864967.db2.gz OQNVEOPKTCQLEH-LURJTMIESA-N 0 2 169.180 0.668 10 30 ACEELN CCC(=O)C[C@H](C#N)C(=O)OC 75557528 572863993 /nfs/dbraw/zinc/86/39/93/572863993.db2.gz OQNVEOPKTCQLEH-ZCFIWIBFSA-N 0 2 169.180 0.668 10 30 ACEELN CCC(=O)CC(C#N)C(=O)OC 75557528 572863996 /nfs/dbraw/zinc/86/39/96/572863996.db2.gz OQNVEOPKTCQLEH-ZCFIWIBFSA-N 0 2 169.180 0.668 10 30 ACEELN C#C[C@H](COC)NC(=O)C(F)(F)F 307054528 572864535 /nfs/dbraw/zinc/86/45/35/572864535.db2.gz RGKRZMXLBVAKBO-RXMQYKEDSA-N 0 2 195.140 0.313 10 30 ACEELN CCC(=O)C[C@@H](C#N)C(=O)OC 75557523 572864965 /nfs/dbraw/zinc/86/49/65/572864965.db2.gz OQNVEOPKTCQLEH-LURJTMIESA-N 0 2 169.180 0.668 10 30 ACEELN CNN(C)N=Nc1[nH]cnc1C#N 75569167 572866647 /nfs/dbraw/zinc/86/66/47/572866647.db2.gz KNVRIPGCGUSEPI-VAWYXSNFSA-N 0 2 179.187 0.346 10 30 ACEELN C[C@H]1[C@@H](C#N)C(=O)N(C)C(=O)N1C 75570556 572869091 /nfs/dbraw/zinc/86/90/91/572869091.db2.gz FQSNUGXZECUJBX-NTSWFWBYSA-N 0 2 181.195 0.038 10 30 ACEELN C[C@H]1[C@H](C#N)C(=O)N(C)C(=O)N1C 75570553 572869233 /nfs/dbraw/zinc/86/92/33/572869233.db2.gz FQSNUGXZECUJBX-WDSKDSINSA-N 0 2 181.195 0.038 10 30 ACEELN COC(=O)N1C(=O)C=CC1CC=O 75576190 572869271 /nfs/dbraw/zinc/86/92/71/572869271.db2.gz VLKWRJFZQPVFPS-ZCFIWIBFSA-N 0 2 183.163 0.109 10 30 ACEELN COC(=O)N1C(=O)C=C[C@@H]1CC=O 75576190 572869276 /nfs/dbraw/zinc/86/92/76/572869276.db2.gz VLKWRJFZQPVFPS-ZCFIWIBFSA-N 0 2 183.163 0.109 10 30 ACEELN C[C@@H]1[C@H](C#N)C(=O)N(C)C(=O)N1C 75570552 572869351 /nfs/dbraw/zinc/86/93/51/572869351.db2.gz FQSNUGXZECUJBX-RITPCOANSA-N 0 2 181.195 0.038 10 30 ACEELN C[C@@H]1[C@@H](C#N)C(=O)N(C)C(=O)N1C 75570554 572870709 /nfs/dbraw/zinc/87/07/09/572870709.db2.gz FQSNUGXZECUJBX-PHDIDXHHSA-N 0 2 181.195 0.038 10 30 ACEELN COC(=O)N1C(=O)C=CC1CC=O 75576189 572870842 /nfs/dbraw/zinc/87/08/42/572870842.db2.gz VLKWRJFZQPVFPS-LURJTMIESA-N 0 2 183.163 0.109 10 30 ACEELN COC(=O)N1C(=O)C=C[C@H]1CC=O 75576189 572870844 /nfs/dbraw/zinc/87/08/44/572870844.db2.gz VLKWRJFZQPVFPS-LURJTMIESA-N 0 2 183.163 0.109 10 30 ACEELN CC[C@@H]1[C@@H](C#N)C(=O)N(C)C(=O)N1C 75597912 572877357 /nfs/dbraw/zinc/87/73/57/572877357.db2.gz UBYXBQNEEDRUSC-RNFRBKRXSA-N 0 2 195.222 0.429 10 30 ACEELN CC[C@@H]1C(C#N)C(=O)N(C)C(=O)N1C 75597912 572877360 /nfs/dbraw/zinc/87/73/60/572877360.db2.gz UBYXBQNEEDRUSC-RNFRBKRXSA-N 0 2 195.222 0.429 10 30 ACEELN CC[C@H]1[C@@H](C#N)C(=O)N(C)C(=O)N1C 75597914 572877768 /nfs/dbraw/zinc/87/77/68/572877768.db2.gz UBYXBQNEEDRUSC-RQJHMYQMSA-N 0 2 195.222 0.429 10 30 ACEELN CC[C@H]1C(C#N)C(=O)N(C)C(=O)N1C 75597914 572877774 /nfs/dbraw/zinc/87/77/74/572877774.db2.gz UBYXBQNEEDRUSC-RQJHMYQMSA-N 0 2 195.222 0.429 10 30 ACEELN CC[C@H]1[C@H](C#N)C(=O)N(C)C(=O)N1C 75597911 572879306 /nfs/dbraw/zinc/87/93/06/572879306.db2.gz UBYXBQNEEDRUSC-BQBZGAKWSA-N 0 2 195.222 0.429 10 30 ACEELN CC[C@H]1C(C#N)C(=O)N(C)C(=O)N1C 75597911 572879311 /nfs/dbraw/zinc/87/93/11/572879311.db2.gz UBYXBQNEEDRUSC-BQBZGAKWSA-N 0 2 195.222 0.429 10 30 ACEELN C#CC[N@H+]1CCC2(C[NH+](C)C2)C1 307008612 572887637 /nfs/dbraw/zinc/88/76/37/572887637.db2.gz HQHFHXAUWACVPP-UHFFFAOYSA-N 0 2 164.252 0.257 10 30 ACEELN CCCN(CC#N)C(=O)CC#N 307970033 572887691 /nfs/dbraw/zinc/88/76/91/572887691.db2.gz GHIIEMXKZOYPPX-UHFFFAOYSA-N 0 2 165.196 0.662 10 30 ACEELN N[NH+]=C(N)c1cc(C(=O)[O-])ccc1F 75851416 572909598 /nfs/dbraw/zinc/90/95/98/572909598.db2.gz QRKVYBNRXQUBKQ-UHFFFAOYSA-N 0 2 197.169 0.103 10 30 ACEELN CCC[C@H](C#N)C(=O)[C@H]1COCCO1 86314402 572912271 /nfs/dbraw/zinc/91/22/71/572912271.db2.gz IMIIQQBKSOWNRU-RKDXNWHRSA-N 0 2 197.234 0.911 10 30 ACEELN CCC[C@@H](C#N)C(=O)[C@H]1COCCO1 86314401 572914210 /nfs/dbraw/zinc/91/42/10/572914210.db2.gz IMIIQQBKSOWNRU-DTWKUNHWSA-N 0 2 197.234 0.911 10 30 ACEELN CC(=O)C(CC(C#N)C#N)=C(C)O 238051548 572919511 /nfs/dbraw/zinc/91/95/11/572919511.db2.gz DHGQNJFBXKYFHS-UHFFFAOYSA-N 0 2 178.191 0.834 10 30 ACEELN C/C=[NH+]/CC/[NH+]=C/C[C@H](C)O 238079479 572920517 /nfs/dbraw/zinc/92/05/17/572920517.db2.gz OXDAREHGHOYEEL-YUQTWPIGSA-N 0 2 156.229 0.919 10 30 ACEELN C=CCCCN1C(=O)NC(=O)C1=O 308195210 572937679 /nfs/dbraw/zinc/93/76/79/572937679.db2.gz QMESNEOUVBJROU-UHFFFAOYSA-N 0 2 182.179 0.031 10 30 ACEELN N#CC[NH2+]CC1CCC(C(=O)[O-])CC1 86480669 572942086 /nfs/dbraw/zinc/94/20/86/572942086.db2.gz OFCBNSSFUSIIBH-UHFFFAOYSA-N 0 2 196.250 0.991 10 30 ACEELN C/C=C\COC(=O)C(C)=NO 256666926 572944380 /nfs/dbraw/zinc/94/43/80/572944380.db2.gz NDCYFEBTFOSMOG-QQAGKRNXSA-N 0 2 157.169 0.956 10 30 ACEELN N#CC[C@@H]([NH3+])c1cccn1CC(=O)[O-] 713794891 572954368 /nfs/dbraw/zinc/95/43/68/572954368.db2.gz IADFIXBLYBFUFP-SSDOTTSWSA-N 0 2 193.206 0.486 10 30 ACEELN N#CC[C@H]([NH3+])c1cccn1CC(=O)[O-] 713794893 572954835 /nfs/dbraw/zinc/95/48/35/572954835.db2.gz IADFIXBLYBFUFP-ZETCQYMHSA-N 0 2 193.206 0.486 10 30 ACEELN C[N@H+](CC#N)CC(C)(C)C(=O)[O-] 86594608 572959935 /nfs/dbraw/zinc/95/99/35/572959935.db2.gz QZTKPQINZKPRAD-UHFFFAOYSA-N 0 2 170.212 0.553 10 30 ACEELN C[N@@H+](CC#N)CC(C)(C)C(=O)[O-] 86594608 572959938 /nfs/dbraw/zinc/95/99/38/572959938.db2.gz QZTKPQINZKPRAD-UHFFFAOYSA-N 0 2 170.212 0.553 10 30 ACEELN C[C@H](C#N)[N@H+](C)CC(C)(C)C(=O)[O-] 86594615 572960471 /nfs/dbraw/zinc/96/04/71/572960471.db2.gz WBVHDKUGTMSAOC-SSDOTTSWSA-N 0 2 184.239 0.941 10 30 ACEELN C[C@H](C#N)[N@@H+](C)CC(C)(C)C(=O)[O-] 86594615 572960473 /nfs/dbraw/zinc/96/04/73/572960473.db2.gz WBVHDKUGTMSAOC-SSDOTTSWSA-N 0 2 184.239 0.941 10 30 ACEELN C[C@@H](C#N)[N@H+](C)CC(C)(C)C(=O)[O-] 86594614 572961272 /nfs/dbraw/zinc/96/12/72/572961272.db2.gz WBVHDKUGTMSAOC-ZETCQYMHSA-N 0 2 184.239 0.941 10 30 ACEELN C[C@@H](C#N)[N@@H+](C)CC(C)(C)C(=O)[O-] 86594614 572961273 /nfs/dbraw/zinc/96/12/73/572961273.db2.gz WBVHDKUGTMSAOC-ZETCQYMHSA-N 0 2 184.239 0.941 10 30 ACEELN CC[N@H+](CC#N)CC(C)(C)C(=O)[O-] 86594610 572961492 /nfs/dbraw/zinc/96/14/92/572961492.db2.gz NJPAYHYSHMSMCK-UHFFFAOYSA-N 0 2 184.239 0.943 10 30 ACEELN CC[N@@H+](CC#N)CC(C)(C)C(=O)[O-] 86594610 572961496 /nfs/dbraw/zinc/96/14/96/572961496.db2.gz NJPAYHYSHMSMCK-UHFFFAOYSA-N 0 2 184.239 0.943 10 30 ACEELN CN/N=C/c1cc([N+](=O)[O-])ccc1O 59154601 572967305 /nfs/dbraw/zinc/96/73/05/572967305.db2.gz VZYMRJLQRNMRET-BJMVGYQFSA-N 0 2 195.178 0.854 10 30 ACEELN N#Cc1nccc(O)c1[N+](=O)[O-] 306998227 572997825 /nfs/dbraw/zinc/99/78/25/572997825.db2.gz BGKUFIDJPZXRMB-UHFFFAOYSA-N 0 2 165.108 0.567 10 30 ACEELN N#CC(C#N)CC=O 113285964 572998596 /nfs/dbraw/zinc/99/85/96/572998596.db2.gz SWFIFQCQDNDYIU-UHFFFAOYSA-N 0 2 108.100 0.239 10 30 ACEELN COC/C(Cl)=N/O 113430536 573009116 /nfs/dbraw/zinc/00/91/16/573009116.db2.gz ARUQPHSGRVDANX-HYXAFXHYSA-N 0 2 123.539 0.659 10 30 ACEELN Cc1[nH]c2c[nH]nc2c(=O)c1C#N 259598687 573009714 /nfs/dbraw/zinc/00/97/14/573009714.db2.gz GNONIJCMOQSULZ-UHFFFAOYSA-N 0 2 174.163 0.844 10 30 ACEELN Cc1ncn2c1C(C#N)NC2=O 259597889 573033777 /nfs/dbraw/zinc/03/37/77/573033777.db2.gz CNWLPGCQOHOWGF-RXMQYKEDSA-N 0 2 162.152 0.328 10 30 ACEELN CCC(C(=O)C#N)=C(O)C#N 238250004 573035752 /nfs/dbraw/zinc/03/57/52/573035752.db2.gz JBUVUTGOIIVJKO-UHFFFAOYSA-N 0 2 150.137 0.198 10 30 ACEELN Cc1ncn2c1C(C#N)NC2=O 259597894 573036553 /nfs/dbraw/zinc/03/65/53/573036553.db2.gz CNWLPGCQOHOWGF-YFKPBYRVSA-N 0 2 162.152 0.328 10 30 ACEELN CCOC(=O)[C@@H](C#N)/C=N/O 238260277 573055130 /nfs/dbraw/zinc/05/51/30/573055130.db2.gz XTVKBXSNJOIUKH-YEXRNYGCSA-N 0 2 156.141 0.149 10 30 ACEELN CC[C@]1(C)C(=O)NC(=O)[C@H]1C#N 238274597 573057071 /nfs/dbraw/zinc/05/70/71/573057071.db2.gz QHHCYHPZKIFYDX-XRGYYRRGSA-N 0 2 166.180 0.199 10 30 ACEELN CC[C@]1(C)C(=O)NC(=O)[C@@H]1C#N 238274055 573059024 /nfs/dbraw/zinc/05/90/24/573059024.db2.gz QHHCYHPZKIFYDX-XNCJUZBTSA-N 0 2 166.180 0.199 10 30 ACEELN C=CCN(CC(=O)[O-])Cc1[nH]cc[nH+]1 308494926 573065906 /nfs/dbraw/zinc/06/59/06/573065906.db2.gz BLAKLLDKEVKNBD-UHFFFAOYSA-N 0 2 195.222 0.482 10 30 ACEELN O=C(/C=N/O)c1ccc[nH]1 104617834 573078562 /nfs/dbraw/zinc/07/85/62/573078562.db2.gz MHBVZVJXLPLUKP-XBXARRHUSA-N 0 2 138.126 0.657 10 30 ACEELN CCOC(=O)NC(=O)[C@H](C)C#N 238271692 573082574 /nfs/dbraw/zinc/08/25/74/573082574.db2.gz WRBPRNPMQHFWON-RXMQYKEDSA-N 0 2 170.168 0.419 10 30 ACEELN CCOC(=O)NC(=O)C(C)C#N 238271692 573082580 /nfs/dbraw/zinc/08/25/80/573082580.db2.gz WRBPRNPMQHFWON-RXMQYKEDSA-N 0 2 170.168 0.419 10 30 ACEELN CCOC(=O)NC(=O)[C@@H](C)C#N 238271587 573082620 /nfs/dbraw/zinc/08/26/20/573082620.db2.gz WRBPRNPMQHFWON-YFKPBYRVSA-N 0 2 170.168 0.419 10 30 ACEELN CCOC(=O)NC(=O)C(C)C#N 238271587 573082624 /nfs/dbraw/zinc/08/26/24/573082624.db2.gz WRBPRNPMQHFWON-YFKPBYRVSA-N 0 2 170.168 0.419 10 30 ACEELN CC1NC=CC1=O 104627289 573091460 /nfs/dbraw/zinc/09/14/60/573091460.db2.gz PREQXVAMOARGMD-BYPYZUCNSA-N 0 2 97.117 0.061 10 30 ACEELN C[C@@H]1NC=CC1=O 104627289 573091466 /nfs/dbraw/zinc/09/14/66/573091466.db2.gz PREQXVAMOARGMD-BYPYZUCNSA-N 0 2 97.117 0.061 10 30 ACEELN CCOC(=O)c1nc(C#N)c[nH]1 238278779 573101840 /nfs/dbraw/zinc/10/18/40/573101840.db2.gz GIXUJLMPASKVRE-UHFFFAOYSA-N 0 2 165.152 0.458 10 30 ACEELN Nc1ccccc1OC(C=NO)=NO 308262820 573109982 /nfs/dbraw/zinc/10/99/82/573109982.db2.gz OMFAMMIIZMCACE-UHFFFAOYSA-N 0 2 195.178 0.895 10 30 ACEELN CC(C)NC(=S)NC#N 197989149 573110856 /nfs/dbraw/zinc/11/08/56/573110856.db2.gz XSEGKXPPRWQUJM-UHFFFAOYSA-N 0 2 143.215 0.751 10 30 ACEELN CCC1=C(O)C(O)CC1=O 238287906 573117666 /nfs/dbraw/zinc/11/76/66/573117666.db2.gz BZCKONAHYYEEIK-FBCQKBJTSA-N 0 2 142.154 0.398 10 30 ACEELN CCNC(=O)/C(Cl)=N/O 238282440 573126802 /nfs/dbraw/zinc/12/68/02/573126802.db2.gz FPVJIYSQCQIDRU-CLTKARDFSA-N 0 2 150.565 0.149 10 30 ACEELN CCC1=C(O)C(O)CC1=O 238284082 573135652 /nfs/dbraw/zinc/13/56/52/573135652.db2.gz BZCKONAHYYEEIK-CLZZGJSISA-N 0 2 142.154 0.398 10 30 ACEELN N#CCc1cc([C@@H]([NH3+])C[NH3+])cs1 104662571 573137355 /nfs/dbraw/zinc/13/73/55/573137355.db2.gz GVXUBSIYZLQRJZ-QMMMGPOBSA-N 0 2 181.264 0.773 10 30 ACEELN Cc1nnc(-c2nc(C)c(C#N)[nH]2)o1 259349404 573158896 /nfs/dbraw/zinc/15/88/96/573158896.db2.gz CNOSQNLFTCABCU-UHFFFAOYSA-N 0 2 189.178 0.948 10 30 ACEELN O=C([O-])c1[nH+]c[nH]c1CS 257954311 573160407 /nfs/dbraw/zinc/16/04/07/573160407.db2.gz SOVRLFSAZQZZAI-UHFFFAOYSA-N 0 2 158.182 0.538 10 30 ACEELN CCOCc1ccc(C#N)c(=O)[nH]1 238294697 573161204 /nfs/dbraw/zinc/16/12/04/573161204.db2.gz RDKSZBNIYUXLHV-UHFFFAOYSA-N 0 2 178.191 0.783 10 30 ACEELN N#Cc1c(F)cc[nH]c1=O 306551403 573167481 /nfs/dbraw/zinc/16/74/81/573167481.db2.gz AHRIKBJJEGOULU-UHFFFAOYSA-N 0 2 138.101 0.798 10 30 ACEELN CCC1=C(O)C(O)CC1=O 238298676 573168405 /nfs/dbraw/zinc/16/84/05/573168405.db2.gz BZCKONAHYYEEIK-FFWSUHOLSA-N 0 2 142.154 0.398 10 30 ACEELN CC[C@]1(C)C(=O)NC(=O)[C@@]1(C)C#N 238302914 573169967 /nfs/dbraw/zinc/16/99/67/573169967.db2.gz FHCFTZCRCXUGLF-RKDXNWHRSA-N 0 2 180.207 0.589 10 30 ACEELN CC[N@@H+]1CC[C@H](C#CC=O)C1 258238162 573182783 /nfs/dbraw/zinc/18/27/83/573182783.db2.gz PUYUYYLVKDNNKU-VIFPVBQESA-N 0 2 151.209 0.531 10 30 ACEELN CNC(=O)O/N=C(Cl)/C(C)=N/O 238300495 573185396 /nfs/dbraw/zinc/18/53/96/573185396.db2.gz SUCMAGZRKYWQKX-CIONDUKHSA-N 0 2 193.590 0.745 10 30 ACEELN CC[C@@]1(C)C(=O)NC(=O)[C@@H]1C#N 238308076 573217795 /nfs/dbraw/zinc/21/77/95/573217795.db2.gz QHHCYHPZKIFYDX-YLWLKBPMSA-N 0 2 166.180 0.199 10 30 ACEELN Cc1ccc(OCC#N)c(C(=O)[O-])[nH+]1 85973621 573219875 /nfs/dbraw/zinc/21/98/75/573219875.db2.gz IPZVQBWLQZVJBE-UHFFFAOYSA-N 0 2 192.174 0.991 10 30 ACEELN Cc1c2c(=O)c(C#N)c[nH]c2nn1C 527295334 573241623 /nfs/dbraw/zinc/24/16/23/573241623.db2.gz FQLSMUDLQSRPER-UHFFFAOYSA-N 0 2 188.190 0.442 10 30 ACEELN Cc1[nH]c2nn(C)cc2c(=O)c1C#N 527295337 573242299 /nfs/dbraw/zinc/24/22/99/573242299.db2.gz WBITZAGKDVVPQN-UHFFFAOYSA-N 0 2 188.190 0.442 10 30 ACEELN CC[C@@H](C)C(=O)C(C#N)=C(O)CO 308321445 573243931 /nfs/dbraw/zinc/24/39/31/573243931.db2.gz YVNXVRALVHWMLL-RQJHMYQMSA-N 0 2 183.207 0.303 10 30 ACEELN CNC1=CC(=O)C(=O)C(C)=C1O 238325135 573292640 /nfs/dbraw/zinc/29/26/40/573292640.db2.gz ZGITUQPDWVLERE-UHFFFAOYSA-N 0 2 167.164 0.074 10 30 biogenic ACEELN CC(C)[N@@H+]1CC[C@H](C#CC=O)C1 258253165 573308734 /nfs/dbraw/zinc/30/87/34/573308734.db2.gz QUZCNXHAPIYBQC-JTQLQIEISA-N 0 2 165.236 0.919 10 30 ACEELN N#C[C@H]1CN(C2CC2)CC1=O 107075154 573339345 /nfs/dbraw/zinc/33/93/45/573339345.db2.gz UAFQMXHMSFIXRJ-LURJTMIESA-N 0 2 150.181 0.173 10 30 ACEELN N#CC1CN(C2CC2)CC1=O 107075154 573339352 /nfs/dbraw/zinc/33/93/52/573339352.db2.gz UAFQMXHMSFIXRJ-LURJTMIESA-N 0 2 150.181 0.173 10 30 ACEELN CCOC(=O)N1CC(C#N)C(=O)[C@@H]1C 107075209 573339835 /nfs/dbraw/zinc/33/98/35/573339835.db2.gz GFBGSWVCYQRHJU-NKWVEPMBSA-N 0 2 196.206 0.556 10 30 ACEELN CCOC(=O)N1C[C@@H](C#N)C(=O)[C@@H]1C 107075209 573339840 /nfs/dbraw/zinc/33/98/40/573339840.db2.gz GFBGSWVCYQRHJU-NKWVEPMBSA-N 0 2 196.206 0.556 10 30 ACEELN CCOC(=O)N1CC(C#N)C(=O)[C@@H]1C 107075205 573340566 /nfs/dbraw/zinc/34/05/66/573340566.db2.gz GFBGSWVCYQRHJU-BQBZGAKWSA-N 0 2 196.206 0.556 10 30 ACEELN CCOC(=O)N1C[C@H](C#N)C(=O)[C@@H]1C 107075205 573340573 /nfs/dbraw/zinc/34/05/73/573340573.db2.gz GFBGSWVCYQRHJU-BQBZGAKWSA-N 0 2 196.206 0.556 10 30 ACEELN N#C[C@@H]1CN(C2CC2)CC1=O 107075158 573340579 /nfs/dbraw/zinc/34/05/79/573340579.db2.gz UAFQMXHMSFIXRJ-ZCFIWIBFSA-N 0 2 150.181 0.173 10 30 ACEELN N#CC1CN(C2CC2)CC1=O 107075158 573340582 /nfs/dbraw/zinc/34/05/82/573340582.db2.gz UAFQMXHMSFIXRJ-ZCFIWIBFSA-N 0 2 150.181 0.173 10 30 ACEELN CC(C)N1C[C@H](C#N)C(=O)[C@H]1C 107075094 573341435 /nfs/dbraw/zinc/34/14/35/573341435.db2.gz LRCRNMGZWHIBGQ-SFYZADRCSA-N 0 2 166.224 0.808 10 30 ACEELN CC(C)N1CC(C#N)C(=O)[C@H]1C 107075094 573341440 /nfs/dbraw/zinc/34/14/40/573341440.db2.gz LRCRNMGZWHIBGQ-SFYZADRCSA-N 0 2 166.224 0.808 10 30 ACEELN CC(C)N1C[C@@H](C#N)C(=O)[C@H]1C 107075087 573341160 /nfs/dbraw/zinc/34/11/60/573341160.db2.gz LRCRNMGZWHIBGQ-HTQZYQBOSA-N 0 2 166.224 0.808 10 30 ACEELN CC(C)N1CC(C#N)C(=O)[C@H]1C 107075087 573341164 /nfs/dbraw/zinc/34/11/64/573341164.db2.gz LRCRNMGZWHIBGQ-HTQZYQBOSA-N 0 2 166.224 0.808 10 30 ACEELN C=CCC1=C(O)[C@H](O)CC1=O 214752401 573351591 /nfs/dbraw/zinc/35/15/91/573351591.db2.gz JMBOVSVIAZFKCL-CAHLUQPWSA-N 0 2 154.165 0.082 10 30 ACEELN COc1oc(=O)c(C)c(O)c1C 238366757 573354352 /nfs/dbraw/zinc/35/43/52/573354352.db2.gz GQBKWTFCSBEJHT-BYPYZUCNSA-N 0 2 170.164 0.626 10 30 ACEELN COC(=O)N1CCC(C#N)C1=O 107121506 573358306 /nfs/dbraw/zinc/35/83/06/573358306.db2.gz FDWXQRVLBKBSEL-YFKPBYRVSA-N 0 2 168.152 0.125 10 30 ACEELN COC(=O)c1ccc(=O)[nH]c1C#N 307143656 573367823 /nfs/dbraw/zinc/36/78/23/573367823.db2.gz FPPZAINDMSWQJB-UHFFFAOYSA-N 0 2 178.147 0.445 10 30 ACEELN CCOC(=O)c1ccnc(C=NO)n1 308374894 573375215 /nfs/dbraw/zinc/37/52/15/573375215.db2.gz UMJSDYRVCXMPQB-UHFFFAOYSA-N 0 2 195.178 0.461 10 30 ACEELN CS(=O)(=O)c1ccc(O)c(C#N)c1 238385912 573395094 /nfs/dbraw/zinc/39/50/94/573395094.db2.gz MWNGHNVWBUZRJO-UHFFFAOYSA-N 0 2 197.215 0.667 10 30 ACEELN COCCC#CC(=O)OC 258340864 573403931 /nfs/dbraw/zinc/40/39/31/573403931.db2.gz XTUUISJTARLZPV-UHFFFAOYSA-N 0 2 142.154 0.199 10 30 ACEELN C[C@@H]1[C@@H](C#N)C(=O)CN1C 107217498 573408259 /nfs/dbraw/zinc/40/82/59/573408259.db2.gz SYHYLGBLBBTCCP-PHDIDXHHSA-N 0 2 138.170 0.029 10 30 ACEELN CCCN(CC#N)C(=O)C(C)C#N 308386977 573414532 /nfs/dbraw/zinc/41/45/32/573414532.db2.gz XPENHVLNTOEDKY-MRVPVSSYSA-N 0 2 179.223 0.908 10 30 ACEELN CN1CC(C#N)C(=O)C1(C)C 107218792 573414431 /nfs/dbraw/zinc/41/44/31/573414431.db2.gz PYBPGBKUPUKMHB-LURJTMIESA-N 0 2 152.197 0.419 10 30 ACEELN CN1C[C@H](C#N)C(=O)C1(C)C 107218792 573414435 /nfs/dbraw/zinc/41/44/35/573414435.db2.gz PYBPGBKUPUKMHB-LURJTMIESA-N 0 2 152.197 0.419 10 30 ACEELN CCCN(CC#N)C(=O)[C@H](C)C#N 308386977 573414541 /nfs/dbraw/zinc/41/45/41/573414541.db2.gz XPENHVLNTOEDKY-MRVPVSSYSA-N 0 2 179.223 0.908 10 30 ACEELN CN1CC(C#N)C(=O)C1(C)C 107218789 573415303 /nfs/dbraw/zinc/41/53/03/573415303.db2.gz PYBPGBKUPUKMHB-ZCFIWIBFSA-N 0 2 152.197 0.419 10 30 ACEELN CN1C[C@@H](C#N)C(=O)C1(C)C 107218789 573415308 /nfs/dbraw/zinc/41/53/08/573415308.db2.gz PYBPGBKUPUKMHB-ZCFIWIBFSA-N 0 2 152.197 0.419 10 30 ACEELN CCCN(CC#N)C(=O)C(C)C#N 308386978 573415914 /nfs/dbraw/zinc/41/59/14/573415914.db2.gz XPENHVLNTOEDKY-QMMMGPOBSA-N 0 2 179.223 0.908 10 30 ACEELN CCCN(CC#N)C(=O)[C@@H](C)C#N 308386978 573415920 /nfs/dbraw/zinc/41/59/20/573415920.db2.gz XPENHVLNTOEDKY-QMMMGPOBSA-N 0 2 179.223 0.908 10 30 ACEELN C[C@@H]1[C@@H](C#N)C(=O)CN1C1CC1 107221355 573421165 /nfs/dbraw/zinc/42/11/65/573421165.db2.gz PQEUZXDWFREZKJ-HTRCEHHLSA-N 0 2 164.208 0.562 10 30 ACEELN C[C@H]1[C@H](C#N)C(=O)C(C)(C)N1C 107221887 573422386 /nfs/dbraw/zinc/42/23/86/573422386.db2.gz GBXJHZAGHXXCIO-BQBZGAKWSA-N 0 2 166.224 0.808 10 30 ACEELN C[C@H]1C(C#N)C(=O)C(C)(C)N1C 107221887 573422393 /nfs/dbraw/zinc/42/23/93/573422393.db2.gz GBXJHZAGHXXCIO-BQBZGAKWSA-N 0 2 166.224 0.808 10 30 ACEELN N#CCc1cc(=O)n2[nH]ccc2n1 527341808 573428219 /nfs/dbraw/zinc/42/82/19/573428219.db2.gz RMCWSVWZHUFWNH-UHFFFAOYSA-N 0 2 174.163 0.089 10 30 ACEELN Cc1c[nH]n2c(=O)cc(CC#N)nc12 527342461 573428406 /nfs/dbraw/zinc/42/84/06/573428406.db2.gz CDHSDRJANYNRKZ-UHFFFAOYSA-N 0 2 188.190 0.397 10 30 ACEELN Cc1c[nH]n2c(=O)c(CC#N)cnc12 527342462 573428826 /nfs/dbraw/zinc/42/88/26/573428826.db2.gz LTZAXAPXYQHLJJ-UHFFFAOYSA-N 0 2 188.190 0.397 10 30 ACEELN COCc1[nH]c(=O)c(C#N)c(C)c1N 238394701 573433570 /nfs/dbraw/zinc/43/35/70/573433570.db2.gz GQGTZEOXGGNTDS-UHFFFAOYSA-N 0 2 193.206 0.284 10 30 ACEELN C[C@@H](C=O)NC(=O)C(F)(F)F 142693078 573466480 /nfs/dbraw/zinc/46/64/80/573466480.db2.gz DSWUJEOJRVGAOW-VKHMYHEASA-N 0 2 169.102 0.252 10 30 ACEELN CC1C(=O)ON=C1CC#N 107285463 573477304 /nfs/dbraw/zinc/47/73/04/573477304.db2.gz QCXKSIWFVDJPBJ-SCSAIBSYSA-N 0 2 138.126 0.449 10 30 ACEELN CC(C)[C@](C)(C#N)NC(=O)CC#N 83340409 573471263 /nfs/dbraw/zinc/47/12/63/573471263.db2.gz AUBKRDTVDUFIPU-VIFPVBQESA-N 0 2 179.223 0.955 10 30 ACEELN C[C@@H]1C(=O)ON=C1[C@@H](C)C#N 107285523 573479089 /nfs/dbraw/zinc/47/90/89/573479089.db2.gz NTHAWGPLAJOMKM-WHFBIAKZSA-N 0 2 152.153 0.695 10 30 ACEELN C[C@H]1C(=O)ON=C1CC#N 107285463 573477297 /nfs/dbraw/zinc/47/72/97/573477297.db2.gz QCXKSIWFVDJPBJ-SCSAIBSYSA-N 0 2 138.126 0.449 10 30 ACEELN CC1C(=O)ON=C1[C@@H](C)C#N 107285523 573479083 /nfs/dbraw/zinc/47/90/83/573479083.db2.gz NTHAWGPLAJOMKM-WHFBIAKZSA-N 0 2 152.153 0.695 10 30 ACEELN CC1C(=O)ON=C1CC#N 107285466 573481864 /nfs/dbraw/zinc/48/18/64/573481864.db2.gz QCXKSIWFVDJPBJ-BYPYZUCNSA-N 0 2 138.126 0.449 10 30 ACEELN C[C@@H]1C(=O)ON=C1CC#N 107285466 573481859 /nfs/dbraw/zinc/48/18/59/573481859.db2.gz QCXKSIWFVDJPBJ-BYPYZUCNSA-N 0 2 138.126 0.449 10 30 ACEELN Cc1[nH]c(C(=O)O)c(N)c1C#N 258499252 573490278 /nfs/dbraw/zinc/49/02/78/573490278.db2.gz KTTNASOOFZSQFG-UHFFFAOYSA-N 0 2 165.152 0.475 10 30 ACEELN C[C@@H]([NH2+]CC#CC[NH3+])C(F)F 717456382 573493475 /nfs/dbraw/zinc/49/34/75/573493475.db2.gz AUZFZJCHMXMVEY-ZCFIWIBFSA-N 0 2 162.183 0.192 10 30 ACEELN C[C@H]([NH2+]CC#CC[NH3+])C(F)F 717456381 573493362 /nfs/dbraw/zinc/49/33/62/573493362.db2.gz AUZFZJCHMXMVEY-LURJTMIESA-N 0 2 162.183 0.192 10 30 ACEELN CO[C@@H](C)c1nc(CC#N)n[nH]1 86591937 573507758 /nfs/dbraw/zinc/50/77/58/573507758.db2.gz BQQZTKYMQRUWAH-YFKPBYRVSA-N 0 2 166.184 0.578 10 30 ACEELN N#Cc1c[nH]c(=O)n1-c1cccnc1 259482892 573510586 /nfs/dbraw/zinc/51/05/86/573510586.db2.gz CBNXZZLGNHNBEW-UHFFFAOYSA-N 0 2 186.174 0.845 10 30 ACEELN COC(=O)c1cc(C#N)c(O)cn1 307159165 573510771 /nfs/dbraw/zinc/51/07/71/573510771.db2.gz JBEDGZRKTWBLHZ-UHFFFAOYSA-N 0 2 178.147 0.445 10 30 ACEELN C#CC[N@H+](CCC)C[C@H]1C[NH2+]CCO1 130416802 573530397 /nfs/dbraw/zinc/53/03/97/573530397.db2.gz QNRQPOQRKQYZDP-LLVKDONJSA-N 0 2 196.294 0.320 10 30 ACEELN CC1=CC(=O)[C@@H]([C@H](C)O)O1 238426369 573528438 /nfs/dbraw/zinc/52/84/38/573528438.db2.gz AEPALCUIRBAUQX-CAHLUQPWSA-N 0 2 142.154 0.239 10 30 ACEELN C[C@@H]1SC[C@H](C#N)C1=O 238429386 573533430 /nfs/dbraw/zinc/53/34/30/573533430.db2.gz IJSYFHPEILHPIG-WHFBIAKZSA-N 0 2 141.195 0.831 10 30 ACEELN C[C@@H]1SCC(C#N)C1=O 238429386 573533444 /nfs/dbraw/zinc/53/34/44/573533444.db2.gz IJSYFHPEILHPIG-WHFBIAKZSA-N 0 2 141.195 0.831 10 30 ACEELN N/C(=N/O)c1ccc(F)c(F)c1O 107348738 573538956 /nfs/dbraw/zinc/53/89/56/573538956.db2.gz KZGLQIHGTRGEQH-UHFFFAOYSA-N 0 2 188.133 0.765 10 30 ACEELN C#CCONC(=O)Cc1ccco1 393532825 573545132 /nfs/dbraw/zinc/54/51/32/573545132.db2.gz CVQICROYUAUUFE-UHFFFAOYSA-N 0 2 179.175 0.503 10 30 ACEELN CC1=CC(=O)[C@H]([C@@H](C)O)O1 238437381 573552808 /nfs/dbraw/zinc/55/28/08/573552808.db2.gz AEPALCUIRBAUQX-VDTYLAMSSA-N 0 2 142.154 0.239 10 30 ACEELN CNC(=O)c1cc(C#N)ccc1O 95712084 573553725 /nfs/dbraw/zinc/55/37/25/573553725.db2.gz JYQNQSLPEVZWQC-UHFFFAOYSA-N 0 2 176.175 0.623 10 30 ACEELN COC(=O)c1cc(C#N)c(=O)[nH]c1N 306652747 573559395 /nfs/dbraw/zinc/55/93/95/573559395.db2.gz ULFQIUNDDVJBRR-UHFFFAOYSA-N 0 2 193.162 0.028 10 30 ACEELN C=CC[C@@H](CO)N=c1nc(C)[nH]s1 393535969 573562476 /nfs/dbraw/zinc/56/24/76/573562476.db2.gz FBTHHMOJFYJUTI-ZETCQYMHSA-N 0 2 199.279 0.617 10 30 ACEELN C=CC[C@H](CO)N=c1nc(C)[nH]s1 393535968 573562693 /nfs/dbraw/zinc/56/26/93/573562693.db2.gz FBTHHMOJFYJUTI-SSDOTTSWSA-N 0 2 199.279 0.617 10 30 ACEELN ON=C[C@H](O)c1cc(O)c(O)c(O)c1 308625338 573567059 /nfs/dbraw/zinc/56/70/59/573567059.db2.gz KLZJVHRSXWGUEU-ZETCQYMHSA-N 0 2 199.162 0.297 10 30 ACEELN ON=C[C@@H](O)c1cc(O)c(O)cc1O 308634655 573572683 /nfs/dbraw/zinc/57/26/83/573572683.db2.gz XTVHRKRHMSWAJN-MRVPVSSYSA-N 0 2 199.162 0.297 10 30 ACEELN ON=C[C@@H](O)c1cc(O)c(O)c(O)c1 308625337 573570590 /nfs/dbraw/zinc/57/05/90/573570590.db2.gz KLZJVHRSXWGUEU-SSDOTTSWSA-N 0 2 199.162 0.297 10 30 ACEELN C#CCc1c(O)[nH]c(=O)c(C#N)c1C 238444074 573571278 /nfs/dbraw/zinc/57/12/78/573571278.db2.gz MPSJZXQAWYKWIF-UHFFFAOYSA-N 0 2 188.186 0.436 10 30 ACEELN ON=C[C@H](O)c1cc(O)c(O)cc1O 308634657 573571507 /nfs/dbraw/zinc/57/15/07/573571507.db2.gz XTVHRKRHMSWAJN-QMMMGPOBSA-N 0 2 199.162 0.297 10 30 ACEELN N#CC[N@H+]1CCC[C@H]1CCC(=O)[O-] 308401650 573576304 /nfs/dbraw/zinc/57/63/04/573576304.db2.gz ITJYDZNBWGLNBP-QMMMGPOBSA-N 0 2 182.223 0.839 10 30 ACEELN N#CC[N@@H+]1CCC[C@H]1CCC(=O)[O-] 308401650 573576309 /nfs/dbraw/zinc/57/63/09/573576309.db2.gz ITJYDZNBWGLNBP-QMMMGPOBSA-N 0 2 182.223 0.839 10 30 ACEELN COC(=O)N1C[C@@H](C#N)C(=O)[C@H](C)C1 144301135 573579340 /nfs/dbraw/zinc/57/93/40/573579340.db2.gz NAXYPQNQAQGKJG-RNFRBKRXSA-N 0 2 196.206 0.413 10 30 ACEELN CCOC(=O)c1cc(=O)c(C#N)c[nH]1 307092242 573582848 /nfs/dbraw/zinc/58/28/48/573582848.db2.gz YTHFPYOPJMTPOW-UHFFFAOYSA-N 0 2 192.174 0.836 10 30 ACEELN N#CC(C(=O)C1CCC1)=C(O)CO 308402510 573581453 /nfs/dbraw/zinc/58/14/53/573581453.db2.gz JMGKTAJWEQPFAO-SSDOTTSWSA-N 0 2 181.191 0.057 10 30 ACEELN N#CC(C(=O)C1CCC1)=C(O)CO 308402512 573582781 /nfs/dbraw/zinc/58/27/81/573582781.db2.gz JMGKTAJWEQPFAO-ZETCQYMHSA-N 0 2 181.191 0.057 10 30 ACEELN O/N=C(/Cl)c1ccncn1 236386871 573601168 /nfs/dbraw/zinc/60/11/68/573601168.db2.gz SJJAVHZNFDQYBV-WEVVVXLNSA-N 0 2 157.560 0.851 10 30 ACEELN N#CCc1n[nH]c([C@H]2CCCO2)n1 83715440 573601356 /nfs/dbraw/zinc/60/13/56/573601356.db2.gz ISJGXMNLKFKNPK-ZCFIWIBFSA-N 0 2 178.195 0.722 10 30 ACEELN N#CCc1n[nH]c([C@@H]2CCCO2)n1 83715442 573605842 /nfs/dbraw/zinc/60/58/42/573605842.db2.gz ISJGXMNLKFKNPK-LURJTMIESA-N 0 2 178.195 0.722 10 30 ACEELN COCC(COC)=NO 142724346 573608507 /nfs/dbraw/zinc/60/85/07/573608507.db2.gz VSOGFRQJACHKJH-UHFFFAOYSA-N 0 2 133.147 0.109 10 30 ACEELN CC1=C(O)C(O)CC1=O 238448643 573609634 /nfs/dbraw/zinc/60/96/34/573609634.db2.gz PUKYLZMIECDEGM-AWFVSMACSA-N 0 2 128.127 0.008 10 30 ACEELN C=C/C=[NH+]/[C@@H](C)C(=O)[O-] 96341974 573610688 /nfs/dbraw/zinc/61/06/88/573610688.db2.gz ZVHSWGYVLFVLOF-JFOSTXJFSA-N 0 2 127.143 0.716 10 30 ACEELN N#CCCn1[nH]c2c(c1=O)COCC2 236411247 573617688 /nfs/dbraw/zinc/61/76/88/573617688.db2.gz FJBHXMJHNWNBGD-SSDOTTSWSA-N 0 2 193.206 0.135 10 30 ACEELN CS/C(=N/O)C(C)=O 142878479 573621464 /nfs/dbraw/zinc/62/14/64/573621464.db2.gz LWKWIPSRFUFNQT-SNAWJCMRSA-N 0 2 133.172 0.726 10 30 ACEELN C=C(C)C[N@@H+](C)C[C@@H]1C[NH2+]CCO1 126674601 573624769 /nfs/dbraw/zinc/62/47/69/573624769.db2.gz QNALWKIRFLMZHP-JTQLQIEISA-N 0 2 184.283 0.483 10 30 ACEELN CC1=C(O)C(O)CC1=O 238461214 573637134 /nfs/dbraw/zinc/63/71/34/573637134.db2.gz PUKYLZMIECDEGM-DZSWIPIPSA-N 0 2 128.127 0.008 10 30 ACEELN Cc1nc(-c2nc(C)c(C#N)[nH]2)no1 259540914 573644528 /nfs/dbraw/zinc/64/45/28/573644528.db2.gz VAKIBXHMONSKQR-UHFFFAOYSA-N 0 2 189.178 0.948 10 30 ACEELN CC(C)c1n[nH]c2c1C[C@@]([NH3+])(C#N)C2 259544206 573659824 /nfs/dbraw/zinc/65/98/24/573659824.db2.gz CVEDPBHFECCBNA-JTQLQIEISA-N 0 2 190.250 0.853 10 30 ACEELN Cn1cc(O)c2snc(C#N)c21 259546940 573670463 /nfs/dbraw/zinc/67/04/63/573670463.db2.gz CNVNGJMLUPLANE-UHFFFAOYSA-N 0 2 179.204 0.647 10 30 ACEELN CN1CC(=O)c2snc(C#N)c21 259546940 573670468 /nfs/dbraw/zinc/67/04/68/573670468.db2.gz CNVNGJMLUPLANE-UHFFFAOYSA-N 0 2 179.204 0.647 10 30 ACEELN CCOC(=O)c1nc(N)[nH]c1C#N 83825204 573670695 /nfs/dbraw/zinc/67/06/95/573670695.db2.gz UNDWVRCAXHWJGG-UHFFFAOYSA-N 0 2 180.167 0.040 10 30 ACEELN O=CC#C[C@@H]1CCOC1 258078575 573673735 /nfs/dbraw/zinc/67/37/35/573673735.db2.gz FSTHXXFLLJSWNJ-SSDOTTSWSA-N 0 2 124.139 0.225 10 30 ACEELN Cc1cc(O)c(C(N)=O)c(O)c1C#N 238467159 573672199 /nfs/dbraw/zinc/67/21/99/573672199.db2.gz YARXNCAIERSUAN-UHFFFAOYSA-N 0 2 192.174 0.377 10 30 ACEELN O=CC#C[C@H]1CCOC1 258078578 573674814 /nfs/dbraw/zinc/67/48/14/573674814.db2.gz FSTHXXFLLJSWNJ-ZETCQYMHSA-N 0 2 124.139 0.225 10 30 ACEELN CC1=CC(=O)[C@@H]([C@@H](C)O)O1 238470539 573684991 /nfs/dbraw/zinc/68/49/91/573684991.db2.gz AEPALCUIRBAUQX-IYSWYEEDSA-N 0 2 142.154 0.239 10 30 ACEELN CCCC=CC(=O)C1C(=O)CNC1=O 393549766 573688627 /nfs/dbraw/zinc/68/86/27/573688627.db2.gz OVGFKVUNAQLPSO-SNAWJCMRSA-N 0 2 195.218 0.854 10 30 ACEELN C#CCC[NH2+]Cc1c[nH+]c[nH]1 69768794 573699933 /nfs/dbraw/zinc/69/99/33/573699933.db2.gz XAWFANNBRJOJCM-UHFFFAOYSA-N 0 2 149.197 0.523 10 30 ACEELN CCc1[nH]c(=O)nc(COC)c1C#N 259558267 573700118 /nfs/dbraw/zinc/70/01/18/573700118.db2.gz DWQMNJNWSCUOTF-UHFFFAOYSA-N 0 2 193.206 0.763 10 30 ACEELN N#C[C@@H]([NH3+])CCCC(=O)[O-] 259561501 573708342 /nfs/dbraw/zinc/70/83/42/573708342.db2.gz IITMZJMIKBSZPZ-YFKPBYRVSA-N 0 2 142.158 0.092 10 30 ACEELN N#C[C@H]([NH3+])CCCC(=O)[O-] 259561497 573709140 /nfs/dbraw/zinc/70/91/40/573709140.db2.gz IITMZJMIKBSZPZ-RXMQYKEDSA-N 0 2 142.158 0.092 10 30 ACEELN N#CCCn1[nH]c2c(c1=O)COCC2 236573097 573719989 /nfs/dbraw/zinc/71/99/89/573719989.db2.gz RLZHECAQZWQRJU-UHFFFAOYSA-N 0 2 193.206 0.575 10 30 ACEELN COC(=O)C1=C(O)[C@@H](C#N)CC1 108286372 573728594 /nfs/dbraw/zinc/72/85/94/573728594.db2.gz PEYMFVAIUVVZFN-PHDIDXHHSA-N 0 2 167.164 0.278 10 30 ACEELN CC[NH2+]C1(C#N)CC(C(=O)[O-])C1 124981260 573733826 /nfs/dbraw/zinc/73/38/26/573733826.db2.gz WCYALXULOILKKC-UHFFFAOYSA-N 0 2 168.196 0.353 10 30 ACEELN C=CC1(C(=C)C)C(=O)NC(=O)NC1=O 238071489 573741813 /nfs/dbraw/zinc/74/18/13/573741813.db2.gz PXLUGTBNAZORGC-UHFFFAOYSA-N 0 2 194.190 0.101 10 30 ACEELN C=C[C@@H](C)[N@@H+](C)C[C@@H]1C[NH2+]CCO1 126908218 573743270 /nfs/dbraw/zinc/74/32/70/573743270.db2.gz ACLBDLCNMDNVLS-ZJUUUORDSA-N 0 2 184.283 0.481 10 30 ACEELN C=C(C)CSc1nncc(=O)[nH]1 238092694 573766195 /nfs/dbraw/zinc/76/61/95/573766195.db2.gz LUOCHYGRQHEFBD-UHFFFAOYSA-N 0 2 183.236 0.833 10 30 ACEELN O=c1ccc(=O)n(CCCS)[nH]1 87091468 573771186 /nfs/dbraw/zinc/77/11/86/573771186.db2.gz IULPYMZVJDFNNW-UHFFFAOYSA-N 0 2 186.236 0.269 10 30 ACEELN O=c1ccc(=O)n(C/C=C/CS)[nH]1 87091466 573771278 /nfs/dbraw/zinc/77/12/78/573771278.db2.gz BHFOCWGMIPEALB-OWOJBTEDSA-N 0 2 198.247 0.435 10 30 ACEELN CC/C(=N/O)C(C)=O 100154983 573778264 /nfs/dbraw/zinc/77/82/64/573778264.db2.gz KKJVJCIOIRIFFK-WAYWQWQTSA-N 0 2 115.132 0.816 10 30 ACEELN CC(=O)C1C(=O)[C@@H]2CCCN2C1=O 100285502 573789470 /nfs/dbraw/zinc/78/94/70/573789470.db2.gz XVQFPQDFUXBWIJ-ZHURGCMGSA-N 0 2 181.191 0.392 10 30 ACEELN COc1cc(/C(C)=N\O)on1 100279254 573790570 /nfs/dbraw/zinc/79/05/70/573790570.db2.gz LXIAYJGIJKDHHJ-DAXSKMNVSA-N 0 2 156.141 0.881 10 30 ACEELN Cc1cc(O)n([C@H](C)O)c(=O)c1C#N 146126566 573791796 /nfs/dbraw/zinc/79/17/96/573791796.db2.gz CWUNPNFHZGQZER-LURJTMIESA-N 0 2 194.190 0.245 10 30 ACEELN Cc1cc(O)n([C@@H](C)O)c(=O)c1C#N 146126371 573791925 /nfs/dbraw/zinc/79/19/25/573791925.db2.gz CWUNPNFHZGQZER-ZCFIWIBFSA-N 0 2 194.190 0.245 10 30 ACEELN CC(=O)CC(C#N)C(C)=O 238124805 573797229 /nfs/dbraw/zinc/79/72/29/573797229.db2.gz JGVGCDPDHBSYCL-SSDOTTSWSA-N 0 2 139.154 0.694 10 30 ACEELN CC(C)[C@@H]1C[C@H]([NH3+])[C@H](C#N)C[N@@H+]1C 259622250 573817081 /nfs/dbraw/zinc/81/70/81/573817081.db2.gz GVCIHVMZNHCPDS-UTLUCORTSA-N 0 2 181.283 0.814 10 30 ACEELN O=CC#CC[C@H]1CCCO1 258142844 573832744 /nfs/dbraw/zinc/83/27/44/573832744.db2.gz JWJIJUVRKLIPRP-QMMMGPOBSA-N 0 2 138.166 0.758 10 30 ACEELN C[C@H](C#N)[NH2+]CCCC(=O)[O-] 43518098 573834175 /nfs/dbraw/zinc/83/41/75/573834175.db2.gz CSMAADQEPSYXCX-ZCFIWIBFSA-N 0 2 156.185 0.353 10 30 ACEELN O=c1cc(O)c2cccnc2[nH]1 100945468 573837297 /nfs/dbraw/zinc/83/72/97/573837297.db2.gz FJRWTRCIFGJUMA-YFKPBYRVSA-N 0 2 162.148 0.624 10 30 ACEELN O=c1cc(O)c2cccnc2[nH]1 100945466 573838421 /nfs/dbraw/zinc/83/84/21/573838421.db2.gz FJRWTRCIFGJUMA-RXMQYKEDSA-N 0 2 162.148 0.624 10 30 ACEELN CC[C@H](C#N)[N@H+](C)CCC(=O)[O-] 43543420 573845584 /nfs/dbraw/zinc/84/55/84/573845584.db2.gz UGLNAOGBQQEVOB-SSDOTTSWSA-N 0 2 170.212 0.695 10 30 ACEELN CC[C@@H](C#N)[NH2+]CCC(=O)[O-] 43543348 573844921 /nfs/dbraw/zinc/84/49/21/573844921.db2.gz ABURQPNSTCDZDH-LURJTMIESA-N 0 2 156.185 0.353 10 30 ACEELN CC[C@H](C#N)[N@@H+](C)CCC(=O)[O-] 43543420 573845590 /nfs/dbraw/zinc/84/55/90/573845590.db2.gz UGLNAOGBQQEVOB-SSDOTTSWSA-N 0 2 170.212 0.695 10 30 ACEELN CC[C@@H](C#N)[N@H+](C)C[C@@H](C)C(=O)[O-] 43543433 573848895 /nfs/dbraw/zinc/84/88/95/573848895.db2.gz JUZNMMWVFQBDRU-SFYZADRCSA-N 0 2 184.239 0.941 10 30 ACEELN CC[C@@H](C#N)[N@@H+](C)C[C@@H](C)C(=O)[O-] 43543433 573848902 /nfs/dbraw/zinc/84/89/02/573848902.db2.gz JUZNMMWVFQBDRU-SFYZADRCSA-N 0 2 184.239 0.941 10 30 ACEELN CC[C@@H](C#N)[N@H+](C)CCC(=O)[O-] 43543419 573848507 /nfs/dbraw/zinc/84/85/07/573848507.db2.gz UGLNAOGBQQEVOB-ZETCQYMHSA-N 0 2 170.212 0.695 10 30 ACEELN CC[C@@H](C#N)[N@@H+](C)CCC(=O)[O-] 43543419 573848513 /nfs/dbraw/zinc/84/85/13/573848513.db2.gz UGLNAOGBQQEVOB-ZETCQYMHSA-N 0 2 170.212 0.695 10 30 ACEELN C=CC[N@@H+](CC(=O)[O-])Cc1cn[nH]c1 308454655 573851983 /nfs/dbraw/zinc/85/19/83/573851983.db2.gz CRRQGQSLCLXURR-UHFFFAOYSA-N 0 2 195.222 0.482 10 30 ACEELN C=CC[N@H+](CC(=O)[O-])Cc1cn[nH]c1 308454655 573851990 /nfs/dbraw/zinc/85/19/90/573851990.db2.gz CRRQGQSLCLXURR-UHFFFAOYSA-N 0 2 195.222 0.482 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@H](CC(=O)[O-])C1 84380477 573867644 /nfs/dbraw/zinc/86/76/44/573867644.db2.gz OHQNOQRGBDNRJU-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@H](CC(=O)[O-])C1 84380477 573867645 /nfs/dbraw/zinc/86/76/45/573867645.db2.gz OHQNOQRGBDNRJU-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CC[C@H](CC(=O)[O-])C1 84380475 573869427 /nfs/dbraw/zinc/86/94/27/573869427.db2.gz OHQNOQRGBDNRJU-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+]1CC[C@H](CC(=O)[O-])C1 84380475 573869429 /nfs/dbraw/zinc/86/94/29/573869429.db2.gz OHQNOQRGBDNRJU-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](CC#N)[N@H+](C)/C=C\C(=O)[O-] 211629717 573873287 /nfs/dbraw/zinc/87/32/87/573873287.db2.gz NZTAKCJCVGKJNU-FXXDRWHHSA-N 0 2 168.196 0.819 10 30 ACEELN C[C@H](CC#N)[N@@H+](C)/C=C\C(=O)[O-] 211629717 573873293 /nfs/dbraw/zinc/87/32/93/573873293.db2.gz NZTAKCJCVGKJNU-FXXDRWHHSA-N 0 2 168.196 0.819 10 30 ACEELN C=CCn1c(=O)[nH]c(F)c(F)c1=O 238552727 573880012 /nfs/dbraw/zinc/88/00/12/573880012.db2.gz XIIBHVVSAIGNDT-UHFFFAOYSA-N 0 2 188.133 0.001 10 30 ACEELN CC1(C)OC[C@H](C[C@H](C#N)C=O)O1 238177694 573881725 /nfs/dbraw/zinc/88/17/25/573881725.db2.gz ZYYSLNMWTOPBQW-SFYZADRCSA-N 0 2 183.207 0.867 10 30 ACEELN N#Cc1c[nH]c(=O)n1-c1ncco1 259219904 573882840 /nfs/dbraw/zinc/88/28/40/573882840.db2.gz BESBRJBYCADFHT-UHFFFAOYSA-N 0 2 176.135 0.025 10 30 ACEELN S=C1N=NC(CCS)O1 259227961 573897698 /nfs/dbraw/zinc/89/76/98/573897698.db2.gz OVTPBJMZMICSMP-UHFFFAOYSA-N 0 2 162.239 0.831 10 30 ACEELN S=c1[nH]nc(CCS)o1 259227961 573897703 /nfs/dbraw/zinc/89/77/03/573897703.db2.gz OVTPBJMZMICSMP-UHFFFAOYSA-N 0 2 162.239 0.831 10 30 ACEELN CC1=C(C)N(N=O)CC1=O 238192987 573905558 /nfs/dbraw/zinc/90/55/58/573905558.db2.gz GKJZIZNSFOZNFY-UHFFFAOYSA-N 0 2 140.142 0.846 10 30 ACEELN CC1(C)S[C@H](C=O)[NH2+][C@@H]1C(=O)[O-] 238195326 573907884 /nfs/dbraw/zinc/90/78/84/573907884.db2.gz ZWIDNKPIDJFBEN-RFZPGFLSSA-N 0 2 189.236 0.080 10 30 ACEELN N#Cc1c[nH]c(=O)n1-c1ccccn1 259228673 573908147 /nfs/dbraw/zinc/90/81/47/573908147.db2.gz BUONOZYYHKTRAF-UHFFFAOYSA-N 0 2 186.174 0.432 10 30 ACEELN CC1(C)C(C#N)C(=O)NC[C@@H]1C#N 238198425 573924544 /nfs/dbraw/zinc/92/45/44/573924544.db2.gz XDEBJJNJSBYTHV-BQBZGAKWSA-N 0 2 177.207 0.422 10 30 ACEELN CC1(C)[C@@H](C#N)C(=O)NC[C@@H]1C#N 238198425 573924551 /nfs/dbraw/zinc/92/45/51/573924551.db2.gz XDEBJJNJSBYTHV-BQBZGAKWSA-N 0 2 177.207 0.422 10 30 ACEELN N#Cc1cc(C[NH3+])c(O)cc1C(=O)[O-] 306823013 573934689 /nfs/dbraw/zinc/93/46/89/573934689.db2.gz OQWDPPJIHWZZDS-UHFFFAOYSA-N 0 2 192.174 0.421 10 30 ACEELN N#Cc1[nH]c(=O)n2ccccc12 259251736 573958233 /nfs/dbraw/zinc/95/82/33/573958233.db2.gz DJKFGPYOXFKUAZ-UHFFFAOYSA-N 0 2 159.148 0.912 10 30 ACEELN O=C([O-])[C@H](CS)n1cc[nH+]c1 104400965 573977351 /nfs/dbraw/zinc/97/73/51/573977351.db2.gz RUDMNAJKQIVKLY-YFKPBYRVSA-N 0 2 172.209 0.439 10 30 ACEELN C[NH2+][C@H](C=O)[C@@H]1CCC[N@@H+](C)C1 259256082 573980783 /nfs/dbraw/zinc/98/07/83/573980783.db2.gz HKEZQSSAQJQJPO-RKDXNWHRSA-N 0 2 170.256 0.115 10 30 ACEELN C[NH2+][C@@H](C=O)[C@H]1CCC[N@@H+](C)C1 259256078 573980980 /nfs/dbraw/zinc/98/09/80/573980980.db2.gz HKEZQSSAQJQJPO-IUCAKERBSA-N 0 2 170.256 0.115 10 30 ACEELN Cn1c[nH+]cc1C[C@H](S)C(=O)[O-] 85168190 574000096 /nfs/dbraw/zinc/00/00/96/574000096.db2.gz MJOGCLLQOFCIHO-LURJTMIESA-N 0 2 186.236 0.346 10 30 ACEELN O/N=C(/Cl)c1ncc[nH]1 104479292 574002357 /nfs/dbraw/zinc/00/23/57/574002357.db2.gz QDXSIQSRCYUBJK-FPYGCLRLSA-N 0 2 145.549 0.784 10 30 ACEELN Cn1c[nH+]cc1C[C@@H](S)C(=O)[O-] 85168192 574002053 /nfs/dbraw/zinc/00/20/53/574002053.db2.gz MJOGCLLQOFCIHO-ZCFIWIBFSA-N 0 2 186.236 0.346 10 30 ACEELN N#CC[C@@H]([NH3+])c1ncccc1C(=O)[O-] 104496090 574012523 /nfs/dbraw/zinc/01/25/23/574012523.db2.gz QMXKUZFOSPBEIJ-SSDOTTSWSA-N 0 2 191.190 0.693 10 30 ACEELN N#CC[C@H]([NH3+])c1ncccc1C(=O)[O-] 104496094 574013837 /nfs/dbraw/zinc/01/38/37/574013837.db2.gz QMXKUZFOSPBEIJ-ZETCQYMHSA-N 0 2 191.190 0.693 10 30 ACEELN N#CC[C@@H]([NH3+])c1cccc(C(=O)[O-])n1 104496071 574013879 /nfs/dbraw/zinc/01/38/79/574013879.db2.gz NKYOFQBEPVMXFY-ZCFIWIBFSA-N 0 2 191.190 0.693 10 30 ACEELN N#CC[C@H]([NH3+])c1ccc(C(=O)[O-])cn1 104496065 574014079 /nfs/dbraw/zinc/01/40/79/574014079.db2.gz DGBBXVYONROVKV-ZETCQYMHSA-N 0 2 191.190 0.693 10 30 ACEELN N#CC[C@@H]([NH3+])c1ccc(C(=O)[O-])cn1 104496061 574015255 /nfs/dbraw/zinc/01/52/55/574015255.db2.gz DGBBXVYONROVKV-SSDOTTSWSA-N 0 2 191.190 0.693 10 30 ACEELN Cc1cc(-n2c(C#N)c[nH]c2=O)no1 259278561 574023295 /nfs/dbraw/zinc/02/32/95/574023295.db2.gz GUFVOTKGQFGNJA-UHFFFAOYSA-N 0 2 190.162 0.334 10 30 ACEELN CNC(=O)C1=C(O)CC(C)(C)CC1=O 223744191 574024184 /nfs/dbraw/zinc/02/41/84/574024184.db2.gz SGVVIKGRHSAUNQ-UHFFFAOYSA-N 0 2 197.234 0.934 10 30 ACEELN N#Cc1c[nH]c(=O)n1-c1ccon1 259290361 574035333 /nfs/dbraw/zinc/03/53/33/574035333.db2.gz HTPNTPPSPRTVMW-UHFFFAOYSA-N 0 2 176.135 0.025 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)O[C@H](C)C1 301053757 487148839 /nfs/dbraw/zinc/14/88/39/487148839.db2.gz YXCNMBBQDYZLMV-HRDYMLBCSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](C)O[C@H](C)C1 301053757 487148842 /nfs/dbraw/zinc/14/88/42/487148842.db2.gz YXCNMBBQDYZLMV-HRDYMLBCSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[NH+]1C[C@@H](C)O[C@H](C)C1 301053758 487148978 /nfs/dbraw/zinc/14/89/78/487148978.db2.gz YXCNMBBQDYZLMV-IWSPIJDZSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[NH+]1C[C@H](C)O[C@@H](C)C1 301053759 487149024 /nfs/dbraw/zinc/14/90/24/487149024.db2.gz YXCNMBBQDYZLMV-XHNCKOQMSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@@H+]1C[C@H](C)O[C@H](C)C1 301053760 487149046 /nfs/dbraw/zinc/14/90/46/487149046.db2.gz YXCNMBBQDYZLMV-YIZRAAEISA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@H](C)O[C@H](C)C1 301053760 487149049 /nfs/dbraw/zinc/14/90/49/487149049.db2.gz YXCNMBBQDYZLMV-YIZRAAEISA-N 0 2 199.250 0.735 10 30 ACEELN N#CCC(=O)c1nc(CO)cs1 757127439 582458676 /nfs/dbraw/zinc/45/86/76/582458676.db2.gz ZAOHOYDEDXAKOI-UHFFFAOYSA-N 0 2 182.204 0.732 10 30 ACEELN CC[C@H](C)c1[nH]c(O)c(C(C)=O)c1O 17722575 582552059 /nfs/dbraw/zinc/55/20/59/582552059.db2.gz MUEHIVGVGRFSSL-XNCJUZBTSA-N 0 2 197.234 0.932 10 30 biogenic ACEELN C#CCn1[nH]c([C@H](C)OC)cc1=O 899355552 582561437 /nfs/dbraw/zinc/56/14/37/582561437.db2.gz AQFOPNNEPIEGHX-ZETCQYMHSA-N 0 2 180.207 0.243 10 30 ACEELN C#CCn1[nH]c([C@@H](C)OC)cc1=O 899355551 582561869 /nfs/dbraw/zinc/56/18/69/582561869.db2.gz AQFOPNNEPIEGHX-SSDOTTSWSA-N 0 2 180.207 0.243 10 30 ACEELN CN1N=CC(=O)C1CS 757159781 582947146 /nfs/dbraw/zinc/94/71/46/582947146.db2.gz WAGVPMOAZXWFIQ-UHFFFAOYSA-N 0 2 144.199 0.556 10 30 ACEELN C=CCONC(=O)CSC 837045152 583105262 /nfs/dbraw/zinc/10/52/62/583105262.db2.gz XYRNOHNZQQGOCL-UHFFFAOYSA-N 0 2 161.226 0.583 10 30 ACEELN CC[C@H](C#N)C(=O)N[C@@H](C#N)C1CC1 845468235 583150091 /nfs/dbraw/zinc/15/00/91/583150091.db2.gz MYNFYSPYZXEQDH-APPZFPTMSA-N 0 2 191.234 0.955 10 30 ACEELN CC[C@@H](C#N)C(=O)N[C@@H](C#N)C1CC1 845468237 583150119 /nfs/dbraw/zinc/15/01/19/583150119.db2.gz MYNFYSPYZXEQDH-CBAPKCEASA-N 0 2 191.234 0.955 10 30 ACEELN CC[C@H](C#N)C(=O)N[C@H](C#N)C1CC1 845468241 583150336 /nfs/dbraw/zinc/15/03/36/583150336.db2.gz MYNFYSPYZXEQDH-VXNVDRBHSA-N 0 2 191.234 0.955 10 30 ACEELN CC[C@@H](C#N)C(=O)N[C@H](C#N)C1CC1 845468239 583150344 /nfs/dbraw/zinc/15/03/44/583150344.db2.gz MYNFYSPYZXEQDH-IONNQARKSA-N 0 2 191.234 0.955 10 30 ACEELN C=CCO[N-]C(=O)Cn1cc[nH+]c1 846249768 583154074 /nfs/dbraw/zinc/15/40/74/583154074.db2.gz SOAQMDBJTDLRSU-UHFFFAOYSA-N 0 2 181.195 0.117 10 30 ACEELN C=C(C)CO[N-]C(=O)Cn1cc[nH+]c1 846533238 583154458 /nfs/dbraw/zinc/15/44/58/583154458.db2.gz DNIQOFMZDJXHJD-UHFFFAOYSA-N 0 2 195.222 0.507 10 30 ACEELN C=C[C@H](C)ONC(=O)CSC 846541763 583154592 /nfs/dbraw/zinc/15/45/92/583154592.db2.gz MLTNUYROIKCROX-LURJTMIESA-N 0 2 175.253 0.972 10 30 ACEELN C=C[C@@H](C)ONC(=O)CSC 846541764 583154899 /nfs/dbraw/zinc/15/48/99/583154899.db2.gz MLTNUYROIKCROX-ZCFIWIBFSA-N 0 2 175.253 0.972 10 30 ACEELN C=C(C)CONC(=O)CSC 846539868 583155334 /nfs/dbraw/zinc/15/53/34/583155334.db2.gz HFIYKJYVCOGJPX-UHFFFAOYSA-N 0 2 175.253 0.973 10 30 ACEELN C=C[C@H](C)O[N-]C(=O)Cn1cc[nH+]c1 846549401 583157374 /nfs/dbraw/zinc/15/73/74/583157374.db2.gz XXVUDSJDOIRBNV-QMMMGPOBSA-N 0 2 195.222 0.505 10 30 ACEELN C=C[C@@H](C)O[N-]C(=O)Cn1cc[nH+]c1 846549399 583157799 /nfs/dbraw/zinc/15/77/99/583157799.db2.gz XXVUDSJDOIRBNV-MRVPVSSYSA-N 0 2 195.222 0.505 10 30 ACEELN C#CCOCCSc1n[nH]c(=O)[nH]1 853020078 583215304 /nfs/dbraw/zinc/21/53/04/583215304.db2.gz UXQOVZDIOWLAJO-UHFFFAOYSA-N 0 2 199.235 0.252 10 30 ACEELN C=CCCO[N-]C(=O)Cn1cc[nH+]c1 856032723 583253782 /nfs/dbraw/zinc/25/37/82/583253782.db2.gz ULFSZHICZCSBNF-UHFFFAOYSA-N 0 2 195.222 0.507 10 30 ACEELN C=CCCONC(=O)CSC 856028970 583254462 /nfs/dbraw/zinc/25/44/62/583254462.db2.gz UFJDECUATOYPTH-UHFFFAOYSA-N 0 2 175.253 0.973 10 30 ACEELN C=CCOCSc1n[nH]c(=O)[nH]1 865363268 583324852 /nfs/dbraw/zinc/32/48/52/583324852.db2.gz MISSTLKTPPXMKG-UHFFFAOYSA-N 0 2 187.224 0.763 10 30 ACEELN C#CCONC(=O)Cc1cnc(C)o1 880079835 583426419 /nfs/dbraw/zinc/42/64/19/583426419.db2.gz UORBJAAVEZIRFT-UHFFFAOYSA-N 0 2 194.190 0.207 10 30 ACEELN C=CCONC(=O)Cc1cnc(C)o1 880228844 583427274 /nfs/dbraw/zinc/42/72/74/583427274.db2.gz ODFOYXPKZMGIAJ-UHFFFAOYSA-N 0 2 196.206 0.759 10 30 ACEELN COCC#CCSc1n[nH]c(=O)[nH]1 307227430 491059608 /nfs/dbraw/zinc/05/96/08/491059608.db2.gz WRMAXAHOCCKAGN-UHFFFAOYSA-N 0 2 199.235 0.252 10 30 ACEELN COC(=O)c1ccc(C=NO)o1 252426238 697714213 /nfs/dbraw/zinc/71/42/13/697714213.db2.gz TURYBNIWXUKAHH-UHFFFAOYSA-N 0 2 169.136 0.874 10 30 ACEELN C#CCONC(=O)CSC 307404461 697743817 /nfs/dbraw/zinc/74/38/17/697743817.db2.gz DJMMZDFEWHASCP-UHFFFAOYSA-N 0 2 159.210 0.030 10 30 ACEELN CC(C#N)C(=O)N[C@@H](C#N)C1CC1 307411088 697744135 /nfs/dbraw/zinc/74/41/35/697744135.db2.gz PIOAIBVWDITAGP-XPUUQOCRSA-N 0 2 177.207 0.564 10 30 ACEELN CC(C#N)C(=O)N[C@H](C#N)C1CC1 307411084 697744155 /nfs/dbraw/zinc/74/41/55/697744155.db2.gz PIOAIBVWDITAGP-HTRCEHHLSA-N 0 2 177.207 0.564 10 30 ACEELN CC(C#N)C(=O)N[C@@H](C#N)C1CC1 307411086 697744164 /nfs/dbraw/zinc/74/41/64/697744164.db2.gz PIOAIBVWDITAGP-SVRRBLITSA-N 0 2 177.207 0.564 10 30 ACEELN CC(C#N)C(=O)N[C@H](C#N)C1CC1 307411085 697744181 /nfs/dbraw/zinc/74/41/81/697744181.db2.gz PIOAIBVWDITAGP-POYBYMJQSA-N 0 2 177.207 0.564 10 30 ACEELN C#CCONC(=O)C1(COC)CC1 379380704 697856447 /nfs/dbraw/zinc/85/64/47/697856447.db2.gz FKUNHHNJCMYAQL-UHFFFAOYSA-N 0 2 183.207 0.094 10 30 ACEELN CC(=O)C(=N[O-])c1cccc[nH+]1 301054852 133426074 /nfs/dbraw/zinc/42/60/74/133426074.db2.gz NEQMJYRELXINBD-UHFFFAOYSA-N 0 2 164.164 0.849 10 30 ACEELN N#CCC(=O)NC1(C#N)CCCC1 306574107 133428923 /nfs/dbraw/zinc/42/89/23/133428923.db2.gz QWSJVAXVBRPJQQ-UHFFFAOYSA-N 0 2 177.207 0.853 10 30 ACEELN C=CCNC(=S)NC#N 6855810 343016795 /nfs/dbraw/zinc/01/67/95/343016795.db2.gz SIPUVDMTGKCNOP-UHFFFAOYSA-N 0 2 141.199 0.529 10 30 ACEELN CC(C#N)C(=O)[C@H]1COCCO1 55302125 343335724 /nfs/dbraw/zinc/33/57/24/343335724.db2.gz KCDKCRWLPBZBPY-RNFRBKRXSA-N 0 2 169.180 0.131 10 30 ACEELN C[C@H](C#N)C(=O)[C@H]1COCCO1 55302125 343335725 /nfs/dbraw/zinc/33/57/25/343335725.db2.gz KCDKCRWLPBZBPY-RNFRBKRXSA-N 0 2 169.180 0.131 10 30 ACEELN CC(C#N)C(=O)[C@@H]1COCCO1 55302117 343335750 /nfs/dbraw/zinc/33/57/50/343335750.db2.gz KCDKCRWLPBZBPY-BQBZGAKWSA-N 0 2 169.180 0.131 10 30 ACEELN C[C@@H](C#N)C(=O)[C@@H]1COCCO1 55302117 343335751 /nfs/dbraw/zinc/33/57/51/343335751.db2.gz KCDKCRWLPBZBPY-BQBZGAKWSA-N 0 2 169.180 0.131 10 30 ACEELN C#CCNc1[nH+]cccc1C(=O)[O-] 19844475 166028644 /nfs/dbraw/zinc/02/86/44/166028644.db2.gz UWKCCGYAZVSROO-UHFFFAOYSA-N 0 2 176.175 0.825 10 30 ACEELN C#CCOc1cc[nH+]c(C(=O)[O-])c1 36896318 166029193 /nfs/dbraw/zinc/02/91/93/166029193.db2.gz TVPVVAPIIPERDB-UHFFFAOYSA-N 0 2 177.159 0.792 10 30 ACEELN C#CCS(=O)(=O)c1ccccc1O 75492003 166029412 /nfs/dbraw/zinc/02/94/12/166029412.db2.gz WVKGCQOXYWDZNZ-UHFFFAOYSA-N 0 2 196.227 0.799 10 30 ACEELN C#CCOc1ccc[nH+]c1C(=O)[O-] 42394037 166030405 /nfs/dbraw/zinc/03/04/05/166030405.db2.gz SYCMWULVXZAFCT-UHFFFAOYSA-N 0 2 177.159 0.792 10 30 ACEELN C#Cc1cc(/C=N\O)no1 39049263 166040673 /nfs/dbraw/zinc/04/06/73/166040673.db2.gz NJLFRXNVSFIRCH-DAXSKMNVSA-N 0 2 136.110 0.464 10 30 ACEELN C=CC/C(=N\O)C(C)=O 34253035 166162411 /nfs/dbraw/zinc/16/24/11/166162411.db2.gz LQOJNPVYPMXTIL-VOTSOKGWSA-N 0 2 127.143 0.982 10 30 ACEELN C=CCN1N=C(C)CC1=O 39332748 166178657 /nfs/dbraw/zinc/17/86/57/166178657.db2.gz WFGQSBOUZDBIGV-UHFFFAOYSA-N 0 2 138.170 0.781 10 30 ACEELN C=CCn1[nH]c(=O)ccc1=O 142456618 166209806 /nfs/dbraw/zinc/20/98/06/166209806.db2.gz JEHZPYMCCKTQJD-UHFFFAOYSA-N 0 2 152.153 0.135 10 30 ACEELN C=CCn1c[nH+]c(C(=O)[O-])c1 82522414 166210872 /nfs/dbraw/zinc/21/08/72/166210872.db2.gz YULBQVZVXGRBDQ-UHFFFAOYSA-N 0 2 152.153 0.767 10 30 ACEELN C=COC1C(=O)C=CC(=O)C1=O 100222771 166212182 /nfs/dbraw/zinc/21/21/82/166212182.db2.gz AZTYTURWXNTOPN-UHFFFAOYSA-N 0 2 166.132 0.624 10 30 ACEELN C=C[C@@H](C)OC(=O)/C(C)=N\O 38282175 166212784 /nfs/dbraw/zinc/21/27/84/166212784.db2.gz NHPBDSRDEJQRAF-JVMJCINISA-N 0 2 157.169 0.954 10 30 ACEELN C=C[C@H](C)OC(=O)/C(C)=N\O 38282174 166217887 /nfs/dbraw/zinc/21/78/87/166217887.db2.gz NHPBDSRDEJQRAF-JCVXODEMSA-N 0 2 157.169 0.954 10 30 ACEELN CC(=NO)c1nnn(O)c1C 255988241 166230529 /nfs/dbraw/zinc/23/05/29/166230529.db2.gz MPLJJBBVGJQEKX-UHFFFAOYSA-N 0 2 156.145 0.022 10 30 ACEELN CC(=O)/C(=N/[O-])c1cccc[nH+]1 19800946 166231470 /nfs/dbraw/zinc/23/14/70/166231470.db2.gz NEQMJYRELXINBD-NTMALXAHSA-N 0 2 164.164 0.849 10 30 ACEELN CC(=O)/C(CCC=O)=N\O 39069279 166232405 /nfs/dbraw/zinc/23/24/05/166232405.db2.gz GXWOINAOVLLWKR-SREVYHEPSA-N 0 2 143.142 0.385 10 30 ACEELN CC(=O)/C(CCC=O)=N/O 100219319 166232461 /nfs/dbraw/zinc/23/24/61/166232461.db2.gz GXWOINAOVLLWKR-VOTSOKGWSA-N 0 2 143.142 0.385 10 30 ACEELN CC(=O)C(S)C(C)=O 100218219 166235763 /nfs/dbraw/zinc/23/57/63/166235763.db2.gz MMZSNWIKVVGNTG-UHFFFAOYSA-N 0 2 132.184 0.463 10 30 ACEELN CC(=O)C(S)=C(C)O 100218219 166235764 /nfs/dbraw/zinc/23/57/64/166235764.db2.gz MMZSNWIKVVGNTG-UHFFFAOYSA-N 0 2 132.184 0.463 10 30 ACEELN CC(=O)C1C(=O)[C@@H]2CCCN2C1=O 100285512 166236903 /nfs/dbraw/zinc/23/69/03/166236903.db2.gz FRRZRNHPJHNRDM-LURJTMIESA-N 0 2 181.191 0.392 10 30 ACEELN CC(=O)C1C=CC(=O)C=C1 100218423 166236908 /nfs/dbraw/zinc/23/69/08/166236908.db2.gz KHEVOVLWAJCLNA-UHFFFAOYSA-N 0 2 136.150 0.887 10 30 ACEELN CC(=O)C1C(=O)[C@H]2CCCN2C1=O 100285514 166237065 /nfs/dbraw/zinc/23/70/65/166237065.db2.gz FRRZRNHPJHNRDM-ZCFIWIBFSA-N 0 2 181.191 0.392 10 30 ACEELN CC(=O)CC(C#N)C#N 34245518 166239023 /nfs/dbraw/zinc/23/90/23/166239023.db2.gz GYPFNCVSSGJUGL-UHFFFAOYSA-N 0 2 122.127 0.629 10 30 ACEELN CC(=O)[C@@H](C)C(C#N)C#N 39068699 166296504 /nfs/dbraw/zinc/29/65/04/166296504.db2.gz BHPHKDVGALPWDT-RXMQYKEDSA-N 0 2 136.154 0.875 10 30 ACEELN CC(=O)[C@H](C)C(C#N)C#N 39068700 166305877 /nfs/dbraw/zinc/30/58/77/166305877.db2.gz BHPHKDVGALPWDT-YFKPBYRVSA-N 0 2 136.154 0.875 10 30 ACEELN CC(=O)c1c(O)c(C#N)c(C)[nH]c1=O 75580507 166314610 /nfs/dbraw/zinc/31/46/10/166314610.db2.gz NDCQFSCBQYAGDP-UHFFFAOYSA-N 0 2 192.174 0.463 10 30 ACEELN CC(=O)c1cc(C#N)cc(=O)[nH]1 95766379 166317336 /nfs/dbraw/zinc/31/73/36/166317336.db2.gz STIYRYLPIBFUTP-UHFFFAOYSA-N 0 2 162.148 0.861 10 30 ACEELN CC(=O)c1cc(C#N)[nH]c(=O)c1 95766503 166320644 /nfs/dbraw/zinc/32/06/44/166320644.db2.gz JEISFNXOZLEFSF-UHFFFAOYSA-N 0 2 162.148 0.861 10 30 ACEELN CC(=O)c1ccc(C#N)c(=O)[nH]1 34490895 166321523 /nfs/dbraw/zinc/32/15/23/166321523.db2.gz JKXCIIAOHKFOBE-UHFFFAOYSA-N 0 2 162.148 0.861 10 30 ACEELN CCCCn1c(C#N)cc(=O)[nH]c1=O 75581189 166933070 /nfs/dbraw/zinc/93/30/70/166933070.db2.gz NNFCQCPZUQCEHU-UHFFFAOYSA-N 0 2 193.206 0.208 10 30 ACEELN CCCc1cc(O)[nH]c(=O)c1C#N 103292870 167098935 /nfs/dbraw/zinc/09/89/35/167098935.db2.gz ARURRQAKUSJOTF-UHFFFAOYSA-N 0 2 178.191 0.905 10 30 ACEELN CCN1C(=O)NC(=O)C1=NOC 38530130 167199596 /nfs/dbraw/zinc/19/95/96/167199596.db2.gz IWOKFBNWXNLMMA-YWEYNIOJSA-N 0 2 171.156 0.358 10 30 in-vitro ACEELN CCOC(=O)C/C(Cl)=N/O 221525562 167322947 /nfs/dbraw/zinc/32/29/47/167322947.db2.gz BMNKFGCIRUHMTD-DAXSKMNVSA-N 0 2 165.576 0.966 10 30 ACEELN CCOC(=O)C(F)=CO 100061919 167349306 /nfs/dbraw/zinc/34/93/06/167349306.db2.gz QRSCFNPVDJKGGB-BYPYZUCNSA-N 0 2 134.106 0.087 10 30 ACEELN CCOC(=O)C(F)=CO 100061917 167359370 /nfs/dbraw/zinc/35/93/70/167359370.db2.gz QRSCFNPVDJKGGB-SCSAIBSYSA-N 0 2 134.106 0.087 10 30 ACEELN CCOC(=O)c1nc[nH]c1C#N 144014479 167366323 /nfs/dbraw/zinc/36/63/23/167366323.db2.gz FNFMBVQIFWBJPN-UHFFFAOYSA-N 0 2 165.152 0.458 10 30 ACEELN CCOC(=O)c1c[nH]c(C#N)n1 34541659 167367638 /nfs/dbraw/zinc/36/76/38/167367638.db2.gz USXHTWRDPNUVRY-UHFFFAOYSA-N 0 2 165.152 0.458 10 30 ACEELN CCOC(=O)c1nc(C#N)[nH]c1C 45821097 167373960 /nfs/dbraw/zinc/37/39/60/167373960.db2.gz AIUYNVLWDRHBTI-UHFFFAOYSA-N 0 2 179.179 0.767 10 30 ACEELN CCOC(=O)c1[nH]c(C#N)nc1C 45821097 167373962 /nfs/dbraw/zinc/37/39/62/167373962.db2.gz AIUYNVLWDRHBTI-UHFFFAOYSA-N 0 2 179.179 0.767 10 30 ACEELN CC[C@H](C#N)[NH2+]CCCC(=O)[O-] 43543358 167586699 /nfs/dbraw/zinc/58/66/99/167586699.db2.gz ZMBVYLJAHQHFLW-SSDOTTSWSA-N 0 2 170.212 0.743 10 30 ACEELN COC(=O)C1=C(C)NC(=O)C(C#N)C1 105602504 168082603 /nfs/dbraw/zinc/08/26/03/168082603.db2.gz GDJGDUUJCLXJIY-ZCFIWIBFSA-N 0 2 194.190 0.093 10 30 ACEELN COC(=O)C1=C(C)NC(=O)C(C#N)C1 105602506 168082759 /nfs/dbraw/zinc/08/27/59/168082759.db2.gz GDJGDUUJCLXJIY-LURJTMIESA-N 0 2 194.190 0.093 10 30 ACEELN COC(=O)[C@@H](C#N)CC(C)=O 75542028 168103034 /nfs/dbraw/zinc/10/30/34/168103034.db2.gz LVZNMVFTPXUXIB-ZCFIWIBFSA-N 0 2 155.153 0.278 10 30 ACEELN COC(=O)C(C#N)CC(C)=O 75542028 168103037 /nfs/dbraw/zinc/10/30/37/168103037.db2.gz LVZNMVFTPXUXIB-ZCFIWIBFSA-N 0 2 155.153 0.278 10 30 ACEELN COC(=O)[C@@H](C#N)CC(OC)OC 34224780 168103247 /nfs/dbraw/zinc/10/32/47/168103247.db2.gz DOWUFBGICSGGOF-ZCFIWIBFSA-N 0 2 187.195 0.308 10 30 ACEELN COC(=O)C(C#N)CC(OC)OC 34224780 168103250 /nfs/dbraw/zinc/10/32/50/168103250.db2.gz DOWUFBGICSGGOF-ZCFIWIBFSA-N 0 2 187.195 0.308 10 30 ACEELN COC(=O)C1=C(O)CC(=O)C[C@@H]1C 100390060 168109071 /nfs/dbraw/zinc/10/90/71/168109071.db2.gz SEBIQMPNDQLYOX-XNCJUZBTSA-N 0 2 184.191 0.826 10 30 in-vitro ACEELN COC(=O)C1=C(O)CC(=O)C[C@H]1C 6995852 168110254 /nfs/dbraw/zinc/11/02/54/168110254.db2.gz SEBIQMPNDQLYOX-XRGYYRRGSA-N 0 2 184.191 0.826 10 30 in-vitro ACEELN COC(=O)[C@H](C#N)CC(C)=O 75542026 168115321 /nfs/dbraw/zinc/11/53/21/168115321.db2.gz LVZNMVFTPXUXIB-LURJTMIESA-N 0 2 155.153 0.278 10 30 ACEELN COC(=O)C(C#N)CC(C)=O 75542026 168115324 /nfs/dbraw/zinc/11/53/24/168115324.db2.gz LVZNMVFTPXUXIB-LURJTMIESA-N 0 2 155.153 0.278 10 30 ACEELN COC(=O)[C@H](C#N)CC(OC)OC 34224779 168116117 /nfs/dbraw/zinc/11/61/17/168116117.db2.gz DOWUFBGICSGGOF-LURJTMIESA-N 0 2 187.195 0.308 10 30 ACEELN COC(=O)C(C#N)CC(OC)OC 34224779 168116119 /nfs/dbraw/zinc/11/61/19/168116119.db2.gz DOWUFBGICSGGOF-LURJTMIESA-N 0 2 187.195 0.308 10 30 ACEELN COC(=O)C1=C(O)CC(=O)C[C@H]1C 1022332 168120973 /nfs/dbraw/zinc/12/09/73/168120973.db2.gz SEBIQMPNDQLYOX-SVGQVSJJSA-N 0 2 184.191 0.826 10 30 in-vitro ACEELN COC(=O)C1=C(O)CC(=O)C[C@@H]1C 6995851 168121559 /nfs/dbraw/zinc/12/15/59/168121559.db2.gz SEBIQMPNDQLYOX-YLWLKBPMSA-N 0 2 184.191 0.826 10 30 in-vitro ACEELN COC(=O)c1cc(C#N)[nH]c(=O)c1 38338622 168127857 /nfs/dbraw/zinc/12/78/57/168127857.db2.gz FJFOUVOURNLHOO-UHFFFAOYSA-N 0 2 178.147 0.445 10 30 ACEELN COC(=O)c1ccc(/C=N\O)o1 103913216 168130507 /nfs/dbraw/zinc/13/05/07/168130507.db2.gz TURYBNIWXUKAHH-YWEYNIOJSA-N 0 2 169.136 0.874 10 30 ACEELN COC(=O)c1cn[nH]c1CC#N 5502877 168135682 /nfs/dbraw/zinc/13/56/82/168135682.db2.gz JQGURSRHQYKAPV-UHFFFAOYSA-N 0 2 165.152 0.262 10 30 ACEELN CO[C@H]1C[C@@H](C#N)C(=O)CC[C@H]1OC 39090655 168219184 /nfs/dbraw/zinc/21/91/84/168219184.db2.gz PEMTYTAFTWLTKK-SFGNSQDASA-N 0 2 197.234 0.909 10 30 ACEELN CO[C@H]1CC(C#N)C(=O)CC[C@H]1OC 39090655 168219185 /nfs/dbraw/zinc/21/91/85/168219185.db2.gz PEMTYTAFTWLTKK-SFGNSQDASA-N 0 2 197.234 0.909 10 30 ACEELN CO[C@H]1C[C@H](C#N)C(=O)CC[C@H]1OC 39090657 168220020 /nfs/dbraw/zinc/22/00/20/168220020.db2.gz PEMTYTAFTWLTKK-QNSHHTMESA-N 0 2 197.234 0.909 10 30 ACEELN CO[C@H]1CC(C#N)C(=O)CC[C@H]1OC 39090657 168220023 /nfs/dbraw/zinc/22/00/23/168220023.db2.gz PEMTYTAFTWLTKK-QNSHHTMESA-N 0 2 197.234 0.909 10 30 ACEELN COc1cc(/C(C)=N/O)on1 38885517 168227310 /nfs/dbraw/zinc/22/73/10/168227310.db2.gz LXIAYJGIJKDHHJ-QPJJXVBHSA-N 0 2 156.141 0.881 10 30 ACEELN COc1ccc(/C(CO)=N/O)cc1 72181143 168242573 /nfs/dbraw/zinc/24/25/73/168242573.db2.gz XFXUSMVZQORNQN-MDZDMXLPSA-N 0 2 181.191 0.866 10 30 ACEELN CSCC(=O)/C=N/O 27880428 168299057 /nfs/dbraw/zinc/29/90/57/168299057.db2.gz UJQBJDWFMFBDLF-GORDUTHDSA-N 0 2 133.172 0.379 10 30 ACEELN C[C@@H](C#N)C(=O)[C@H]1CCCO1 36931576 168320292 /nfs/dbraw/zinc/32/02/92/168320292.db2.gz XTTGSZXOYDCDEY-NKWVEPMBSA-N 0 2 153.181 0.894 10 30 ACEELN CC(C#N)C(=O)[C@H]1CCCO1 36931576 168320293 /nfs/dbraw/zinc/32/02/93/168320293.db2.gz XTTGSZXOYDCDEY-NKWVEPMBSA-N 0 2 153.181 0.894 10 30 ACEELN C[C@@H](C#N)C(=O)[C@@H]1CCCO1 36931574 168320573 /nfs/dbraw/zinc/32/05/73/168320573.db2.gz XTTGSZXOYDCDEY-BQBZGAKWSA-N 0 2 153.181 0.894 10 30 ACEELN CC(C#N)C(=O)[C@@H]1CCCO1 36931574 168320574 /nfs/dbraw/zinc/32/05/74/168320574.db2.gz XTTGSZXOYDCDEY-BQBZGAKWSA-N 0 2 153.181 0.894 10 30 ACEELN C[C@@H](C#N)[NH+]1CCC(C(=O)[O-])CC1 20178857 168321738 /nfs/dbraw/zinc/32/17/38/168321738.db2.gz MVYVDOKGGSYUHF-ZETCQYMHSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+](C)CCCC(=O)[O-] 43518304 168322167 /nfs/dbraw/zinc/32/21/67/168322167.db2.gz NAVLLRNHRAYJPQ-ZETCQYMHSA-N 0 2 170.212 0.695 10 30 ACEELN C[C@@H](C#N)[N@@H+](C)CCCC(=O)[O-] 43518304 168322168 /nfs/dbraw/zinc/32/21/68/168322168.db2.gz NAVLLRNHRAYJPQ-ZETCQYMHSA-N 0 2 170.212 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+](C)CCC(=O)[O-] 43518256 168322216 /nfs/dbraw/zinc/32/22/16/168322216.db2.gz SNGKDTWZQZMLJC-LURJTMIESA-N 0 2 156.185 0.305 10 30 ACEELN C[C@@H](C#N)[N@@H+](C)CCC(=O)[O-] 43518256 168322219 /nfs/dbraw/zinc/32/22/19/168322219.db2.gz SNGKDTWZQZMLJC-LURJTMIESA-N 0 2 156.185 0.305 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CCC[C@H](C(=O)[O-])C1 49934161 168322261 /nfs/dbraw/zinc/32/22/61/168322261.db2.gz HNBWFSPVXGOEPO-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+]1CCC[C@H](C(=O)[O-])C1 49934161 168322263 /nfs/dbraw/zinc/32/22/63/168322263.db2.gz HNBWFSPVXGOEPO-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])C1 62133313 168322680 /nfs/dbraw/zinc/32/26/80/168322680.db2.gz VTFNSZRQJKTBRH-BQBZGAKWSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])C1 62133313 168322682 /nfs/dbraw/zinc/32/26/82/168322682.db2.gz VTFNSZRQJKTBRH-BQBZGAKWSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@@H](C#N)[N@H+](C)C[C@@H](C)C(=O)[O-] 43518301 168322705 /nfs/dbraw/zinc/32/27/05/168322705.db2.gz JYRFGKOTXCWFBF-RQJHMYQMSA-N 0 2 170.212 0.551 10 30 ACEELN C[C@@H](C#N)[N@@H+](C)C[C@@H](C)C(=O)[O-] 43518301 168322707 /nfs/dbraw/zinc/32/27/07/168322707.db2.gz JYRFGKOTXCWFBF-RQJHMYQMSA-N 0 2 170.212 0.551 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CCC[C@@H]1CC(=O)[O-] 43518285 168322718 /nfs/dbraw/zinc/32/27/18/168322718.db2.gz KIFIBWWWUYNQJR-JGVFFNPUSA-N 0 2 182.223 0.838 10 30 ACEELN C[C@@H](C#N)[N@H+]1CCC[C@@H]1CC(=O)[O-] 43518285 168322720 /nfs/dbraw/zinc/32/27/20/168322720.db2.gz KIFIBWWWUYNQJR-JGVFFNPUSA-N 0 2 182.223 0.838 10 30 ACEELN C[C@@H](C#N)[NH2+]CCCC(=O)[O-] 43518095 168323644 /nfs/dbraw/zinc/32/36/44/168323644.db2.gz CSMAADQEPSYXCX-LURJTMIESA-N 0 2 156.185 0.353 10 30 ACEELN C[C@@H](C[N@@H+](C)[C@@H](C)C#N)C(=O)[O-] 43518299 168340665 /nfs/dbraw/zinc/34/06/65/168340665.db2.gz JYRFGKOTXCWFBF-BQBZGAKWSA-N 0 2 170.212 0.551 10 30 ACEELN C[C@@H](C[N@H+](C)[C@@H](C)C#N)C(=O)[O-] 43518299 168340666 /nfs/dbraw/zinc/34/06/66/168340666.db2.gz JYRFGKOTXCWFBF-BQBZGAKWSA-N 0 2 170.212 0.551 10 30 ACEELN Cn1cc(Cl)c(/C=N/O)n1 77329 169040726 /nfs/dbraw/zinc/04/07/26/169040726.db2.gz MLDFEGQJZBGSMQ-FARCUNLSSA-N 0 2 159.576 0.882 10 30 ACEELN Cn1ccc(C(O)=CC=O)c1 105864755 169045130 /nfs/dbraw/zinc/04/51/30/169045130.db2.gz FWFPNEYIKNGPOW-UHFFFAOYSA-N 0 2 151.165 0.797 10 30 ACEELN Cn1ncc2[nH]cc(C#N)c(=O)c21 89219910 169066609 /nfs/dbraw/zinc/06/66/09/169066609.db2.gz UPYQWYHVQYSIJY-UHFFFAOYSA-N 0 2 174.163 0.546 10 30 ACEELN N#CC[N@H+]1CCCC[C@@H]1CC(=O)[O-] 38027667 169096423 /nfs/dbraw/zinc/09/64/23/169096423.db2.gz FKNHHMUUYIPQFV-MRVPVSSYSA-N 0 2 182.223 0.839 10 30 ACEELN N#CC[N@@H+]1CCCC[C@@H]1CC(=O)[O-] 38027667 169096428 /nfs/dbraw/zinc/09/64/28/169096428.db2.gz FKNHHMUUYIPQFV-MRVPVSSYSA-N 0 2 182.223 0.839 10 30 ACEELN N#CC[N@H+]1CCCC[C@H]1CC(=O)[O-] 38027666 169096515 /nfs/dbraw/zinc/09/65/15/169096515.db2.gz FKNHHMUUYIPQFV-QMMMGPOBSA-N 0 2 182.223 0.839 10 30 ACEELN N#CC[N@@H+]1CCCC[C@H]1CC(=O)[O-] 38027666 169096519 /nfs/dbraw/zinc/09/65/19/169096519.db2.gz FKNHHMUUYIPQFV-QMMMGPOBSA-N 0 2 182.223 0.839 10 30 ACEELN N#CC[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1 70502331 169097923 /nfs/dbraw/zinc/09/79/23/169097923.db2.gz DPGYVDFDVSQIEL-SFYZADRCSA-N 0 2 182.223 0.743 10 30 ACEELN N#CC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1 70502329 169098032 /nfs/dbraw/zinc/09/80/32/169098032.db2.gz DPGYVDFDVSQIEL-YUMQZZPRSA-N 0 2 182.223 0.743 10 30 ACEELN N#CC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1 70502327 169098113 /nfs/dbraw/zinc/09/81/13/169098113.db2.gz DPGYVDFDVSQIEL-HTQZYQBOSA-N 0 2 182.223 0.743 10 30 ACEELN N#CC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1 70502325 169099385 /nfs/dbraw/zinc/09/93/85/169099385.db2.gz DPGYVDFDVSQIEL-JGVFFNPUSA-N 0 2 182.223 0.743 10 30 ACEELN N#CC[NH2+]C1CCC(C(=O)[O-])CC1 37472089 169099437 /nfs/dbraw/zinc/09/94/37/169099437.db2.gz XQZXMERVUBIOFB-UHFFFAOYSA-N 0 2 182.223 0.743 10 30 ACEELN N#CCOc1ccc[nH+]c1C(=O)[O-] 42393974 169099587 /nfs/dbraw/zinc/09/95/87/169099587.db2.gz LRNLSFDUFPPPSQ-UHFFFAOYSA-N 0 2 178.147 0.682 10 30 ACEELN N#CCSc1nnc(NN)s1 5827664 169100574 /nfs/dbraw/zinc/10/05/74/169100574.db2.gz ANMFSEYMYUQMQE-UHFFFAOYSA-N 0 2 187.253 0.439 10 30 ACEELN N#Cc1[nH]nc(Cl)c1C(N)=O 95932903 169114185 /nfs/dbraw/zinc/11/41/85/169114185.db2.gz LNBHULZJSDJUDS-UHFFFAOYSA-N 0 2 170.559 0.034 10 30 ACEELN N#Cc1cc(C=O)[nH]c(=O)c1 95765620 169115489 /nfs/dbraw/zinc/11/54/89/169115489.db2.gz PSXBCOASQQHPMG-UHFFFAOYSA-N 0 2 148.121 0.059 10 30 ACEELN N#Cc1cc(C=O)cc(=O)[nH]1 95765745 169115920 /nfs/dbraw/zinc/11/59/20/169115920.db2.gz HSBBDVREPIDIKO-UHFFFAOYSA-N 0 2 148.121 0.471 10 30 ACEELN N#Cc1cc([C@@H]([NH3+])C[NH3+])ccc1O 72200104 169118346 /nfs/dbraw/zinc/11/83/46/169118346.db2.gz IRHUNPHYHBXOAC-QMMMGPOBSA-N 0 2 177.207 0.222 10 30 ACEELN N#Cc1cc([C@H]([NH3+])C[NH3+])ccc1O 72200103 169118403 /nfs/dbraw/zinc/11/84/03/169118403.db2.gz IRHUNPHYHBXOAC-MRVPVSSYSA-N 0 2 177.207 0.222 10 30 ACEELN N#Cc1ccc(O)c([C@H]([NH3+])C(=O)[O-])c1 72191086 169122631 /nfs/dbraw/zinc/12/26/31/169122631.db2.gz MXPTZPFYVWJBNZ-QMMMGPOBSA-N 0 2 192.174 0.348 10 30 ACEELN N#Cc1ccc(O)c(C#N)n1 39050005 169122718 /nfs/dbraw/zinc/12/27/18/169122718.db2.gz FHTPODNFPDDVAC-UHFFFAOYSA-N 0 2 145.121 0.531 10 30 ACEELN N#Cc1ccc(O)c(C(N)=O)c1 34350881 169122734 /nfs/dbraw/zinc/12/27/34/169122734.db2.gz IRLLYCGYUULHAR-UHFFFAOYSA-N 0 2 162.148 0.363 10 30 ACEELN N#Cc1ccn2cc(C(=O)[O-])[nH+]c2c1 89201696 169126729 /nfs/dbraw/zinc/12/67/29/169126729.db2.gz NDUXOTHIAALPPU-UHFFFAOYSA-N 0 2 187.158 0.904 10 30 ACEELN N#Cc1cccnc1[C@@H]([NH3+])C(=O)[O-] 76135519 169127529 /nfs/dbraw/zinc/12/75/29/169127529.db2.gz YLXZKAHSYVMQHB-ZCFIWIBFSA-N 0 2 177.163 0.038 10 30 ACEELN N#Cc1cccnc1[C@H]([NH3+])C(=O)[O-] 76135518 169127564 /nfs/dbraw/zinc/12/75/64/169127564.db2.gz YLXZKAHSYVMQHB-LURJTMIESA-N 0 2 177.163 0.038 10 30 ACEELN N#Cc1c[nH]c2c[nH]nc2c1=O 89219909 169128503 /nfs/dbraw/zinc/12/85/03/169128503.db2.gz VTEVTHMNENCBSP-UHFFFAOYSA-N 0 2 160.136 0.535 10 30 ACEELN N#Cc1cnc(=O)[nH]c1C1CC1 83269415 169129397 /nfs/dbraw/zinc/12/93/97/169129397.db2.gz UEFTUPLCDKOYOL-UHFFFAOYSA-N 0 2 161.164 0.931 10 30 ACEELN N#Cc1cncc(=O)[nH]1 44116731 169130523 /nfs/dbraw/zinc/13/05/23/169130523.db2.gz UXVJNSFBGOCALV-UHFFFAOYSA-N 0 2 121.099 0.054 10 30 ACEELN N/C(=N\O)c1ncc([N+](=O)[O-])s1 4394414 169132660 /nfs/dbraw/zinc/13/26/60/169132660.db2.gz XWJZVZQXTFEADJ-UHFFFAOYSA-N 0 2 188.168 0.146 10 30 ACEELN NC(N)=NC(=O)c1ccccc1Cl 5771652 169167454 /nfs/dbraw/zinc/16/74/54/169167454.db2.gz OBVQGMSRBMQLRW-UHFFFAOYSA-N 0 2 197.625 0.754 10 30 ACEELN [NH3+]C/C(=N/[O-])c1ccc(F)cc1 103472997 169167789 /nfs/dbraw/zinc/16/77/89/169167789.db2.gz NOUGWGGCQSJNIR-FLIBITNWSA-N 0 2 168.171 0.963 10 30 ACEELN [NH3+]C/C(=N/[O-])c1ccc2c(c1)OCO2 103472993 169168221 /nfs/dbraw/zinc/16/82/21/169168221.db2.gz KVUKFJRNPHKYHF-XFFZJAGNSA-N 0 2 194.190 0.552 10 30 ACEELN NC(N)=NC(=O)c1cccs1 96746282 169168225 /nfs/dbraw/zinc/16/82/25/169168225.db2.gz DCZUPENZGBDXGI-UHFFFAOYSA-N 0 2 169.209 0.162 10 30 ACEELN NC(N)=NC(=O)Nc1ccccc1 33857660 169168423 /nfs/dbraw/zinc/16/84/23/169168423.db2.gz AKLIBMCMOOPIEM-UHFFFAOYSA-N 0 2 178.195 0.492 10 30 ACEELN NC1C(=O)CCCC1=O 100181124 169170244 /nfs/dbraw/zinc/17/02/44/169170244.db2.gz YLBUHDPEMGJUAQ-UHFFFAOYSA-N 0 2 127.143 0.468 10 30 ACEELN N[C@@H](C(=O)c1ccccc1)[N+](=O)[O-] 113233907 169242759 /nfs/dbraw/zinc/24/27/59/169242759.db2.gz ZFOFCSUJANQIFC-MRVPVSSYSA-N 0 2 180.163 0.431 10 30 ACEELN N[C@H](C(=O)c1ccccc1)[N+](=O)[O-] 113233909 169263510 /nfs/dbraw/zinc/26/35/10/169263510.db2.gz ZFOFCSUJANQIFC-QMMMGPOBSA-N 0 2 180.163 0.431 10 30 ACEELN O=C1NN=C(C(F)(F)F)C1=NO 43463704 169313619 /nfs/dbraw/zinc/31/36/19/169313619.db2.gz RCZLIWFNTZHPAW-UHFFFAOYSA-N 0 2 181.073 0.705 10 30 ACEELN O/N=C/c1ccns1 103558681 169314078 /nfs/dbraw/zinc/31/40/78/169314078.db2.gz XXDZWPGCXQRRMD-HWKANZROSA-N 0 2 128.156 0.951 10 30 ACEELN O=C(NO)c1sccc1O 39065368 169331572 /nfs/dbraw/zinc/33/15/72/169331572.db2.gz KEQCIUAQILDCQA-UHFFFAOYSA-N 0 2 159.166 0.573 10 30 ACEELN O=C([O-])[C@@H](S)Cc1c[nH+]c[nH]1 17121264 169346323 /nfs/dbraw/zinc/34/63/23/169346323.db2.gz XFOMEKQNVWAHBI-YFKPBYRVSA-N 0 2 172.209 0.335 10 30 ACEELN O=C([O-])[C@@H](S)Cc1c[nH]c[nH+]1 17121264 169346324 /nfs/dbraw/zinc/34/63/24/169346324.db2.gz XFOMEKQNVWAHBI-YFKPBYRVSA-N 0 2 172.209 0.335 10 30 ACEELN O=C([O-])[C@H](S)Cc1c[nH+]c[nH]1 56710303 169350786 /nfs/dbraw/zinc/35/07/86/169350786.db2.gz XFOMEKQNVWAHBI-RXMQYKEDSA-N 0 2 172.209 0.335 10 30 ACEELN O=C([O-])[C@H](S)Cc1c[nH]c[nH+]1 56710303 169350787 /nfs/dbraw/zinc/35/07/87/169350787.db2.gz XFOMEKQNVWAHBI-RXMQYKEDSA-N 0 2 172.209 0.335 10 30 ACEELN O=CC1=NCC(=O)C=C1 97298243 169367138 /nfs/dbraw/zinc/36/71/38/169367138.db2.gz IVNUAKREVWCLJM-PLNGDYQASA-N 0 2 123.111 0.596 10 30 ACEELN O=C1C=CN2CCS[C@@H]12 100229690 169367948 /nfs/dbraw/zinc/36/79/48/169367948.db2.gz SNHPHMSBRKWUPY-LURJTMIESA-N 0 2 141.195 0.458 10 30 ACEELN O=C1C=CN2CCS[C@H]12 39078895 169368036 /nfs/dbraw/zinc/36/80/36/169368036.db2.gz SNHPHMSBRKWUPY-ZCFIWIBFSA-N 0 2 141.195 0.458 10 30 ACEELN O=C1NC(=O)c2ccccc2/C1=N/O 17128696 169384821 /nfs/dbraw/zinc/38/48/21/169384821.db2.gz BWPYTDNPPASDPA-XFFZJAGNSA-N 0 2 190.158 0.135 10 30 ACEELN O=CC=C(O)c1ccncc1 101837153 169396598 /nfs/dbraw/zinc/39/65/98/169396598.db2.gz KZCHVARSEUSUSY-UHFFFAOYSA-N 0 2 149.149 0.853 10 30 ACEELN O=CC=C(O)c1cc[nH]c1 105864559 169397183 /nfs/dbraw/zinc/39/71/83/169397183.db2.gz TZCINIBVZZKSDT-UHFFFAOYSA-N 0 2 137.138 0.786 10 30 ACEELN O/N=C(\Cl)c1cnccn1 2545923 171006788 /nfs/dbraw/zinc/00/67/88/171006788.db2.gz PXWOYXZGSHTRLW-UITAMQMPSA-N 0 2 157.560 0.851 10 30 ACEELN CC(=S)NC#N 32911581 171050462 /nfs/dbraw/zinc/05/04/62/171050462.db2.gz IZNCBRRDOAVHEA-UHFFFAOYSA-N 0 2 100.146 0.816 10 30 ACEELN C[NH+](C)c1ccc(C#N)c(=O)[n-]1 34139960 171052984 /nfs/dbraw/zinc/05/29/84/171052984.db2.gz OTOHYNUNJOIENN-UHFFFAOYSA-N 0 2 163.180 0.313 10 30 ACEELN CN(C)C(=O)/C(=N/O)c1ccccc1 34380906 171055120 /nfs/dbraw/zinc/05/51/20/171055120.db2.gz XHRNZHLQBSIMMG-PKNBQFBNSA-N 0 2 192.218 0.953 10 30 ACEELN O=C1N=NC(CS)O1 39017130 171070530 /nfs/dbraw/zinc/07/05/30/171070530.db2.gz ONAXBGRHISIRLR-UHFFFAOYSA-N 0 2 132.144 0.205 10 30 ACEELN O=c1[nH]nc(CS)o1 39017130 171070532 /nfs/dbraw/zinc/07/05/32/171070532.db2.gz ONAXBGRHISIRLR-UHFFFAOYSA-N 0 2 132.144 0.205 10 30 ACEELN CN(C)C(=O)/C(Cl)=N/O 111869983 171153193 /nfs/dbraw/zinc/15/31/93/171153193.db2.gz XREBYUVOZCUOES-UTCJRWHESA-N 0 2 150.565 0.101 10 30 ACEELN CN(C)C(=O)/C(Cl)=N\O 111869980 171153753 /nfs/dbraw/zinc/15/37/53/171153753.db2.gz XREBYUVOZCUOES-ZZXKWVIFSA-N 0 2 150.565 0.101 10 30 ACEELN N#CCCCCn1[nH]c(=O)ccc1=O 49579478 171154420 /nfs/dbraw/zinc/15/44/20/171154420.db2.gz CJKIZXMMDJFXML-UHFFFAOYSA-N 0 2 193.206 0.230 10 30 ACEELN COC(=O)c1[nH]c(=O)c(C#N)cc1C 82389104 171168854 /nfs/dbraw/zinc/16/88/54/171168854.db2.gz OXTPKSDELICABC-UHFFFAOYSA-N 0 2 192.174 0.342 10 30 ACEELN CN(C)C(=O)C(Cl)=NO 255004286 171187333 /nfs/dbraw/zinc/18/73/33/171187333.db2.gz XREBYUVOZCUOES-UHFFFAOYSA-N 0 2 150.565 0.101 10 30 ACEELN O=C([O-])CC(=O)C=Cc1c[nH]c[nH+]1 90693867 171224280 /nfs/dbraw/zinc/22/42/80/171224280.db2.gz VUSZMGVLWNMIAO-OWOJBTEDSA-N 0 2 180.163 0.467 10 30 ACEELN C[C@H]1[C@H](C(=O)[O-])CC[N@H+]1[C@H](C)C#N 221513363 344443870 /nfs/dbraw/zinc/44/38/70/344443870.db2.gz NOUGANOFLVGHIK-GJMOJQLCSA-N 0 2 182.223 0.693 10 30 ACEELN C[C@@H]1C[N@@H+]([C@H](C)C#N)C[C@@H]1C(=O)[O-] 223830774 344463650 /nfs/dbraw/zinc/46/36/50/344463650.db2.gz HHFPOCJGHIHBDG-PRJMDXOYSA-N 0 2 182.223 0.551 10 30 ACEELN C#C[C@H]([NH2+]C)[C@@H]1C[N@H+](C(C)C)CCO1 226144371 344493172 /nfs/dbraw/zinc/49/31/72/344493172.db2.gz TTWLOWWGVKOMMG-QWRGUYRKSA-N 0 2 196.294 0.317 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@](C)(C(=O)[O-])C1 226914915 344516890 /nfs/dbraw/zinc/51/68/90/344516890.db2.gz IHVYVNLMVDUONM-APPZFPTMSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@](C)(C(=O)[O-])C1 226914915 344516891 /nfs/dbraw/zinc/51/68/91/344516891.db2.gz IHVYVNLMVDUONM-APPZFPTMSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1C[N@H+]([C@H](C)C#N)C[C@H]1C(=O)[O-] 227150601 344523903 /nfs/dbraw/zinc/52/39/03/344523903.db2.gz HHFPOCJGHIHBDG-BWZBUEFSSA-N 0 2 182.223 0.551 10 30 ACEELN C=C[C@@H](C)n1c(O)c(C)c(=O)[nH]c1=O 229310903 344590939 /nfs/dbraw/zinc/59/09/39/344590939.db2.gz JAIUJEHYFOWWGQ-PHDIDXHHSA-N 0 2 196.206 0.275 10 30 ACEELN N#Cc1c[nH]c2nc(F)ccc2c1=O 230094442 344626234 /nfs/dbraw/zinc/62/62/34/344626234.db2.gz LPRUAWHOEXGAHC-UHFFFAOYSA-N 0 2 189.149 0.934 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CCC[C@H]1CC(=O)[O-] 251029957 344844699 /nfs/dbraw/zinc/84/46/99/344844699.db2.gz KIFIBWWWUYNQJR-YUMQZZPRSA-N 0 2 182.223 0.838 10 30 ACEELN C[C@@H](C#N)[N@H+]1CCC[C@H]1CC(=O)[O-] 251029957 344844700 /nfs/dbraw/zinc/84/47/00/344844700.db2.gz KIFIBWWWUYNQJR-YUMQZZPRSA-N 0 2 182.223 0.838 10 30 ACEELN C#CCCSc1n[nH]c(=O)[nH]1 306464704 345324834 /nfs/dbraw/zinc/32/48/34/345324834.db2.gz NHPPYFUOYATXGQ-UHFFFAOYSA-N 0 2 169.209 0.626 10 30 ACEELN C[C@@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC#N 306625738 345497480 /nfs/dbraw/zinc/49/74/80/345497480.db2.gz YMDJVNXVNBGDEE-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1CC[C@H](C(=O)[O-])C[N@H+]1CC#N 306625738 345497481 /nfs/dbraw/zinc/49/74/81/345497481.db2.gz YMDJVNXVNBGDEE-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1CC[C@H](C(=O)[O-])C[N@@H+]1CC#N 306625739 345497671 /nfs/dbraw/zinc/49/76/71/345497671.db2.gz YMDJVNXVNBGDEE-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C#CCONc1ncc(Cl)c(=O)[nH]1 306879664 345676145 /nfs/dbraw/zinc/67/61/45/345676145.db2.gz JXWKXQPYFPPEJV-UHFFFAOYSA-N 0 2 199.597 0.812 10 30 ACEELN C#CCNc1cc[nH+]c(C(=O)[O-])n1 307033665 345767894 /nfs/dbraw/zinc/76/78/94/345767894.db2.gz TVVNIMXYAJKKPS-UHFFFAOYSA-N 0 2 177.163 0.220 10 30 ACEELN N#Cc1ccnc(F)c1O 307535868 346098046 /nfs/dbraw/zinc/09/80/46/346098046.db2.gz SCLQPVZVEDVCBA-UHFFFAOYSA-N 0 2 138.101 0.798 10 30 ACEELN C[NH+]1CC[C@@H]2C[N@H+](CC=O)C[C@H]2C1 307631592 346158997 /nfs/dbraw/zinc/15/89/97/346158997.db2.gz YOOICNCASCKENU-NXEZZACHSA-N 0 2 182.267 0.069 10 30 ACEELN N#C[C@@H](Sc1n[nH]c(=O)[nH]1)C1CC1 601080594 346921828 /nfs/dbraw/zinc/92/18/28/346921828.db2.gz FJCROTSBKGHETQ-RXMQYKEDSA-N 0 2 196.235 0.905 10 30 ACEELN O=[N+]([O-])c1c[nH]nc1/C=N/O 1043046 342943171 /nfs/dbraw/zinc/94/31/71/342943171.db2.gz HLKYPQJYNAENIG-LZCJLJQNSA-N 0 2 156.101 0.126 10 30 ACEELN CC(C)C(=O)/C=N/O 2005690 342966146 /nfs/dbraw/zinc/96/61/46/342966146.db2.gz BSUGHLDHXKECIF-ZZXKWVIFSA-N 0 2 115.132 0.672 10 30 ACEELN CCC(=O)/C=N/O 2009636 342966185 /nfs/dbraw/zinc/96/61/85/342966185.db2.gz NDQMJZCPBOBKQB-HWKANZROSA-N 0 2 101.105 0.426 10 30 ACEELN O/N=C/c1c(O)cc(O)cc1O 2518619 342973757 /nfs/dbraw/zinc/97/37/57/342973757.db2.gz CLAXAYPJZQMUHY-FPYGCLRLSA-N 0 2 169.136 0.612 10 30 ACEELN CCNC(=S)NC#N 8227081 343017594 /nfs/dbraw/zinc/01/75/94/343017594.db2.gz GOOLLIBLWNKHDT-UHFFFAOYSA-N 0 2 129.188 0.363 10 30 ACEELN N#C/C(=N\O)c1cccnc1 34493609 343120461 /nfs/dbraw/zinc/12/04/61/343120461.db2.gz RQXUXVWKNZMBAA-JXMROGBWSA-N 0 2 147.137 0.783 10 30 ACEELN C[C@H](C#N)C(=O)[C@H]1CCCO1 36931577 343154958 /nfs/dbraw/zinc/15/49/58/343154958.db2.gz XTTGSZXOYDCDEY-RNFRBKRXSA-N 0 2 153.181 0.894 10 30 ACEELN CC(C#N)C(=O)[C@H]1CCCO1 36931577 343154959 /nfs/dbraw/zinc/15/49/59/343154959.db2.gz XTTGSZXOYDCDEY-RNFRBKRXSA-N 0 2 153.181 0.894 10 30 ACEELN C[C@H](C#N)C(=O)[C@@H]1CCCO1 36931575 343155110 /nfs/dbraw/zinc/15/51/10/343155110.db2.gz XTTGSZXOYDCDEY-RQJHMYQMSA-N 0 2 153.181 0.894 10 30 ACEELN CC(C#N)C(=O)[C@@H]1CCCO1 36931575 343155112 /nfs/dbraw/zinc/15/51/12/343155112.db2.gz XTTGSZXOYDCDEY-RQJHMYQMSA-N 0 2 153.181 0.894 10 30 ACEELN C=C[C@H](O)C1C=CC(=O)O1 38234598 343186007 /nfs/dbraw/zinc/18/60/07/343186007.db2.gz SBPNVPHESYYHTQ-WDSKDSINSA-N 0 2 140.138 0.015 10 30 ACEELN C=C[C@H](O)[C@@H]1C=CC(=O)O1 38234598 343186009 /nfs/dbraw/zinc/18/60/09/343186009.db2.gz SBPNVPHESYYHTQ-WDSKDSINSA-N 0 2 140.138 0.015 10 30 ACEELN CCN1C(=O)NC(=O)C1=NOC 38530135 343188867 /nfs/dbraw/zinc/18/88/67/343188867.db2.gz IWOKFBNWXNLMMA-XBXARRHUSA-N 0 2 171.156 0.358 10 30 in-vitro ACEELN Cc1cc(=O)[nH]c(C#N)n1 39052681 343194139 /nfs/dbraw/zinc/19/41/39/343194139.db2.gz AOFROGKFQOXHPD-UHFFFAOYSA-N 0 2 135.126 0.362 10 30 ACEELN CN[NH+]=CNc1ccc(C(=O)[O-])cc1 39083836 343197277 /nfs/dbraw/zinc/19/72/77/343197277.db2.gz CVMUZMAMIJKAGQ-UHFFFAOYSA-N 0 2 193.206 0.959 10 30 ACEELN C[C@H](C#N)[N@@H+]1CCC[C@@H]1CC(=O)[O-] 43518286 343254063 /nfs/dbraw/zinc/25/40/63/343254063.db2.gz KIFIBWWWUYNQJR-HTQZYQBOSA-N 0 2 182.223 0.838 10 30 ACEELN C[C@H](C#N)[N@H+]1CCC[C@@H]1CC(=O)[O-] 43518286 343254066 /nfs/dbraw/zinc/25/40/66/343254066.db2.gz KIFIBWWWUYNQJR-HTQZYQBOSA-N 0 2 182.223 0.838 10 30 ACEELN CC(C#N)C(=O)[C@@H]1COCCO1 55302120 343335545 /nfs/dbraw/zinc/33/55/45/343335545.db2.gz KCDKCRWLPBZBPY-RQJHMYQMSA-N 0 2 169.180 0.131 10 30 ACEELN C[C@H](C#N)C(=O)[C@@H]1COCCO1 55302120 343335548 /nfs/dbraw/zinc/33/55/48/343335548.db2.gz KCDKCRWLPBZBPY-RQJHMYQMSA-N 0 2 169.180 0.131 10 30 ACEELN CC(C#N)C(=O)[C@H]1COCCO1 55302122 343335558 /nfs/dbraw/zinc/33/55/58/343335558.db2.gz KCDKCRWLPBZBPY-NKWVEPMBSA-N 0 2 169.180 0.131 10 30 ACEELN C[C@@H](C#N)C(=O)[C@H]1COCCO1 55302122 343335560 /nfs/dbraw/zinc/33/55/60/343335560.db2.gz KCDKCRWLPBZBPY-NKWVEPMBSA-N 0 2 169.180 0.131 10 30 ACEELN COCc1nnc(CC#N)[nH]1 59816372 343348007 /nfs/dbraw/zinc/34/80/07/343348007.db2.gz UHTKAKTXASKYTB-UHFFFAOYSA-N 0 2 152.157 0.017 10 30 ACEELN CC[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])C1 62133342 343371726 /nfs/dbraw/zinc/37/17/26/343371726.db2.gz SSHCQBHETJXRNK-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])C1 62133342 343371728 /nfs/dbraw/zinc/37/17/28/343371728.db2.gz SSHCQBHETJXRNK-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])C1 62133314 343371989 /nfs/dbraw/zinc/37/19/89/343371989.db2.gz VTFNSZRQJKTBRH-RQJHMYQMSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])C1 62133314 343371991 /nfs/dbraw/zinc/37/19/91/343371991.db2.gz VTFNSZRQJKTBRH-RQJHMYQMSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@@]1(C(=O)[O-])CCC[N@H+](CC#N)C1 62876767 343384056 /nfs/dbraw/zinc/38/40/56/343384056.db2.gz UWYQFYFSJOQYMR-SECBINFHSA-N 0 2 182.223 0.697 10 30 ACEELN C[C@@]1(C(=O)[O-])CCC[N@@H+](CC#N)C1 62876767 343384060 /nfs/dbraw/zinc/38/40/60/343384060.db2.gz UWYQFYFSJOQYMR-SECBINFHSA-N 0 2 182.223 0.697 10 30 ACEELN C[C@]1(C(=O)[O-])CCC[N@H+](CC#N)C1 62876766 343384202 /nfs/dbraw/zinc/38/42/02/343384202.db2.gz UWYQFYFSJOQYMR-VIFPVBQESA-N 0 2 182.223 0.697 10 30 ACEELN C[C@]1(C(=O)[O-])CCC[N@@H+](CC#N)C1 62876766 343384204 /nfs/dbraw/zinc/38/42/04/343384204.db2.gz UWYQFYFSJOQYMR-VIFPVBQESA-N 0 2 182.223 0.697 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CC[C@@](C)(C(=O)[O-])C1 62935133 343385033 /nfs/dbraw/zinc/38/50/33/343385033.db2.gz IHVYVNLMVDUONM-IONNQARKSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+]1CC[C@@](C)(C(=O)[O-])C1 62935133 343385035 /nfs/dbraw/zinc/38/50/35/343385035.db2.gz IHVYVNLMVDUONM-IONNQARKSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@@](C)(C(=O)[O-])C1 62935134 343385077 /nfs/dbraw/zinc/38/50/77/343385077.db2.gz IHVYVNLMVDUONM-VXNVDRBHSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@@](C)(C(=O)[O-])C1 62935134 343385080 /nfs/dbraw/zinc/38/50/80/343385080.db2.gz IHVYVNLMVDUONM-VXNVDRBHSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@]1(C(=O)[O-])CC[N@H+](CC#N)C1 62937301 343385699 /nfs/dbraw/zinc/38/56/99/343385699.db2.gz AGZZQJZTBWECAI-VIFPVBQESA-N 0 2 182.223 0.697 10 30 ACEELN CC[C@]1(C(=O)[O-])CC[N@@H+](CC#N)C1 62937301 343385703 /nfs/dbraw/zinc/38/57/03/343385703.db2.gz AGZZQJZTBWECAI-VIFPVBQESA-N 0 2 182.223 0.697 10 30 ACEELN CC[C@@]1(C(=O)[O-])CC[N@H+](CC#N)C1 62937302 343385836 /nfs/dbraw/zinc/38/58/36/343385836.db2.gz AGZZQJZTBWECAI-SECBINFHSA-N 0 2 182.223 0.697 10 30 ACEELN CC[C@@]1(C(=O)[O-])CC[N@@H+](CC#N)C1 62937302 343385838 /nfs/dbraw/zinc/38/58/38/343385838.db2.gz AGZZQJZTBWECAI-SECBINFHSA-N 0 2 182.223 0.697 10 30 ACEELN O=CC1=NCC(=O)C=C1 69986382 343464753 /nfs/dbraw/zinc/46/47/53/343464753.db2.gz IVNUAKREVWCLJM-SNAWJCMRSA-N 0 2 123.111 0.596 10 30 ACEELN N#C[C@@H](NC(=O)C(F)(F)F)C1CC1 70650603 343518862 /nfs/dbraw/zinc/51/88/62/343518862.db2.gz OOAGMGQRPDVXQC-RXMQYKEDSA-N 0 2 192.140 0.967 10 30 ACEELN N#C[C@H](NC(=O)C(F)(F)F)C1CC1 70650604 343518911 /nfs/dbraw/zinc/51/89/11/343518911.db2.gz OOAGMGQRPDVXQC-YFKPBYRVSA-N 0 2 192.140 0.967 10 30 ACEELN CC(=O)c1c(O)cc(C)oc1=O 100150244 343711802 /nfs/dbraw/zinc/71/18/02/343711802.db2.gz XFOHQPYIBGPKGL-ALCCZGGFSA-N 0 2 168.148 0.848 10 30 ACEELN C#CCN(C)c1cccc(C(=O)[O-])[nH+]1 130202316 343865123 /nfs/dbraw/zinc/86/51/23/343865123.db2.gz IWLLAMFJKPOQQR-UHFFFAOYSA-N 0 2 190.202 0.849 10 30 ACEELN COc1cc(C)c(C#N)c(=O)[nH]1 135760553 343967605 /nfs/dbraw/zinc/96/76/05/343967605.db2.gz HCJYTTBAYSRPST-UHFFFAOYSA-N 0 2 164.164 0.564 10 30 ACEELN C/C(=N/O)[N+](=O)[O-] 136525919 343981508 /nfs/dbraw/zinc/98/15/08/343981508.db2.gz KPPKPAWZDTYJCJ-IHWYPQMZSA-N 0 2 104.065 0.071 10 30 ACEELN N#Cc1cc(O)c(O)c(C#N)c1 140357488 343999618 /nfs/dbraw/zinc/99/96/18/343999618.db2.gz SWLXKQKTIPGUAW-UHFFFAOYSA-N 0 2 160.132 0.841 10 30 ACEELN CC(=O)c1c(O)cc(C)oc1=O 140834403 344002079 /nfs/dbraw/zinc/00/20/79/344002079.db2.gz XFOHQPYIBGPKGL-FNORWQNLSA-N 0 2 168.148 0.848 10 30 ACEELN Cc1nc(C)c([N+](=O)[O-])c(O)c1C#N 142789325 344014671 /nfs/dbraw/zinc/01/46/71/344014671.db2.gz FDXRZDCXKBYDDV-UHFFFAOYSA-N 0 2 193.162 0.772 10 30 ACEELN Cc1[nH]c(C)c([N+](=O)[O-])c(=O)c1C#N 142789325 344014674 /nfs/dbraw/zinc/01/46/74/344014674.db2.gz FDXRZDCXKBYDDV-UHFFFAOYSA-N 0 2 193.162 0.772 10 30 ACEELN CC(C)OC(=O)NC(=O)CC#N 144334037 344026360 /nfs/dbraw/zinc/02/63/60/344026360.db2.gz YMJUHOUQOLSXAO-UHFFFAOYSA-N 0 2 170.168 0.561 10 30 ACEELN N#Cc1ccnc(N2N=CCC2=O)c1 146578386 344041658 /nfs/dbraw/zinc/04/16/58/344041658.db2.gz LPQCTEIJKYZMTK-UHFFFAOYSA-N 0 2 186.174 0.845 10 30 ACEELN N#Cc1ccnc(-n2[nH]ccc2=O)c1 146578386 344041661 /nfs/dbraw/zinc/04/16/61/344041661.db2.gz LPQCTEIJKYZMTK-UHFFFAOYSA-N 0 2 186.174 0.845 10 30 ACEELN CO/N=C(\C)C(=O)/C(C)=N/O 147394892 344043496 /nfs/dbraw/zinc/04/34/96/344043496.db2.gz FKQZCEPTQFPURM-NSLJXJERSA-N 0 2 158.157 0.428 10 30 ACEELN O=C1CC(c2nccs2)=NO1 157408831 344106081 /nfs/dbraw/zinc/10/60/81/344106081.db2.gz KGVCVVFAFDFYEE-UHFFFAOYSA-N 0 2 168.177 0.794 10 30 ACEELN C=C(C)Cn1c(=O)cc(O)[nH]c1=O 160415297 344165046 /nfs/dbraw/zinc/16/50/46/344165046.db2.gz PAKTUHSOCWQKBG-UHFFFAOYSA-N 0 2 182.179 0.031 10 30 ACEELN C=C(C)Cn1c(O)cc(=O)[nH]c1=O 160415297 344165047 /nfs/dbraw/zinc/16/50/47/344165047.db2.gz PAKTUHSOCWQKBG-UHFFFAOYSA-N 0 2 182.179 0.031 10 30 ACEELN [NH3+]CC#Cc1cccc2[nH+]ccn12 166457717 344282199 /nfs/dbraw/zinc/28/21/99/344282199.db2.gz OMFVMJOYFVFKTF-UHFFFAOYSA-N 0 2 171.203 0.645 10 30 ACEELN C/C(C[N+](=O)[O-])=N\O 167704828 344312188 /nfs/dbraw/zinc/31/21/88/344312188.db2.gz ZMRSHSGBPYKMLM-ONEGZZNKSA-N 0 2 118.092 0.113 10 30 ACEELN N#CCn1cc[nH+]c1C(=O)[O-] 168752475 344336058 /nfs/dbraw/zinc/33/60/58/344336058.db2.gz ANAKLTYHHREKKP-UHFFFAOYSA-N 0 2 151.125 0.105 10 30 ACEELN N#Cc1cc([N+](=O)[O-])c(N)cc1O 212788715 344380417 /nfs/dbraw/zinc/38/04/17/344380417.db2.gz OPDHVOUKTXFXKB-UHFFFAOYSA-N 0 2 179.135 0.754 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])C1 218284400 344410860 /nfs/dbraw/zinc/41/08/60/344410860.db2.gz VTFNSZRQJKTBRH-NKWVEPMBSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])C1 218284400 344410862 /nfs/dbraw/zinc/41/08/62/344410862.db2.gz VTFNSZRQJKTBRH-NKWVEPMBSA-N 0 2 168.196 0.305 10 30 ACEELN CC[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])C1 218284716 344410906 /nfs/dbraw/zinc/41/09/06/344410906.db2.gz SSHCQBHETJXRNK-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])C1 218284716 344410907 /nfs/dbraw/zinc/41/09/07/344410907.db2.gz SSHCQBHETJXRNK-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])C1 218284652 344410965 /nfs/dbraw/zinc/41/09/65/344410965.db2.gz SSHCQBHETJXRNK-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])C1 218284652 344410968 /nfs/dbraw/zinc/41/09/68/344410968.db2.gz SSHCQBHETJXRNK-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])C1 218284420 344411159 /nfs/dbraw/zinc/41/11/59/344411159.db2.gz VTFNSZRQJKTBRH-RNFRBKRXSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])C1 218284420 344411160 /nfs/dbraw/zinc/41/11/60/344411160.db2.gz VTFNSZRQJKTBRH-RNFRBKRXSA-N 0 2 168.196 0.305 10 30 ACEELN C[C@H](C#N)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 219518788 344425128 /nfs/dbraw/zinc/42/51/28/344425128.db2.gz HNBWFSPVXGOEPO-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)[N@H+]1CCC[C@@H](C(=O)[O-])C1 219518788 344425130 /nfs/dbraw/zinc/42/51/30/344425130.db2.gz HNBWFSPVXGOEPO-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CCC[C@@H](C(=O)[O-])C1 219518728 344425208 /nfs/dbraw/zinc/42/52/08/344425208.db2.gz HNBWFSPVXGOEPO-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+]1CCC[C@@H](C(=O)[O-])C1 219518728 344425210 /nfs/dbraw/zinc/42/52/10/344425210.db2.gz HNBWFSPVXGOEPO-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1[C@H](C(=O)[O-])CC[N@@H+]1[C@H](C)C#N 221513363 344443873 /nfs/dbraw/zinc/44/38/73/344443873.db2.gz NOUGANOFLVGHIK-GJMOJQLCSA-N 0 2 182.223 0.693 10 30 ACEELN N#Cc1c(Cl)cc[nH]c1=O 222046392 344448450 /nfs/dbraw/zinc/44/84/50/344448450.db2.gz RFBNRFAPDWCXAA-UHFFFAOYSA-N 0 2 154.556 0.900 10 30 ACEELN C[C@@H]1C[N@H+]([C@H](C)C#N)C[C@@H]1C(=O)[O-] 223830774 344463653 /nfs/dbraw/zinc/46/36/53/344463653.db2.gz HHFPOCJGHIHBDG-PRJMDXOYSA-N 0 2 182.223 0.551 10 30 ACEELN C#C[C@H]([NH2+]C)[C@H]1C[N@H+](C(C)C)CCO1 226144380 344493299 /nfs/dbraw/zinc/49/32/99/344493299.db2.gz TTWLOWWGVKOMMG-WDEREUQCSA-N 0 2 196.294 0.317 10 30 ACEELN C[C@H](C#N)NC(=O)C(F)(F)C(F)F 226617526 344508656 /nfs/dbraw/zinc/50/86/56/344508656.db2.gz QDKXWVNADJLZDC-GSVOUGTGSA-N 0 2 198.119 0.915 10 30 ACEELN C[C@@H](C#N)[N@@H+]1CC[C@](C)(C(=O)[O-])C1 226914912 344517027 /nfs/dbraw/zinc/51/70/27/344517027.db2.gz IHVYVNLMVDUONM-CBAPKCEASA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H](C#N)[N@H+]1CC[C@](C)(C(=O)[O-])C1 226914912 344517029 /nfs/dbraw/zinc/51/70/29/344517029.db2.gz IHVYVNLMVDUONM-CBAPKCEASA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1C[N@@H+]([C@H](C)C#N)C[C@H]1C(=O)[O-] 227150601 344523901 /nfs/dbraw/zinc/52/39/01/344523901.db2.gz HHFPOCJGHIHBDG-BWZBUEFSSA-N 0 2 182.223 0.551 10 30 ACEELN C[C@@H]1C[N@@H+]([C@@H](C)C#N)C[C@H]1C(=O)[O-] 227150598 344523981 /nfs/dbraw/zinc/52/39/81/344523981.db2.gz HHFPOCJGHIHBDG-GJMOJQLCSA-N 0 2 182.223 0.551 10 30 ACEELN C[C@@H]1C[N@H+]([C@@H](C)C#N)C[C@H]1C(=O)[O-] 227150598 344523983 /nfs/dbraw/zinc/52/39/83/344523983.db2.gz HHFPOCJGHIHBDG-GJMOJQLCSA-N 0 2 182.223 0.551 10 30 ACEELN C[C@H]1[C@@H](C(=O)[O-])CC[N@H+]1[C@H](C)C#N 227579803 344536677 /nfs/dbraw/zinc/53/66/77/344536677.db2.gz NOUGANOFLVGHIK-CSMHCCOUSA-N 0 2 182.223 0.693 10 30 ACEELN C[C@H]1[C@@H](C(=O)[O-])CC[N@@H+]1[C@H](C)C#N 227579803 344536678 /nfs/dbraw/zinc/53/66/78/344536678.db2.gz NOUGANOFLVGHIK-CSMHCCOUSA-N 0 2 182.223 0.693 10 30 ACEELN C=C[C@@H](C)n1c(=O)cc(O)[nH]c1=O 229311090 344590588 /nfs/dbraw/zinc/59/05/88/344590588.db2.gz YZFLVTAPBDRGIF-RXMQYKEDSA-N 0 2 182.179 0.029 10 30 ACEELN C=C[C@@H](C)n1c(O)cc(=O)[nH]c1=O 229311090 344590590 /nfs/dbraw/zinc/59/05/90/344590590.db2.gz YZFLVTAPBDRGIF-RXMQYKEDSA-N 0 2 182.179 0.029 10 30 ACEELN C=C[C@@H](C)n1c(=O)[nH]c(O)c(C)c1=O 229310927 344590638 /nfs/dbraw/zinc/59/06/38/344590638.db2.gz JAIUJEHYFOWWGQ-RITPCOANSA-N 0 2 196.206 0.275 10 30 ACEELN C=C[C@@H](C)n1c(O)c(C)c(=O)[nH]c1=O 229310927 344590641 /nfs/dbraw/zinc/59/06/41/344590641.db2.gz JAIUJEHYFOWWGQ-RITPCOANSA-N 0 2 196.206 0.275 10 30 ACEELN C=C[C@H](C)n1c(=O)cc(O)[nH]c1=O 229311081 344590746 /nfs/dbraw/zinc/59/07/46/344590746.db2.gz YZFLVTAPBDRGIF-YFKPBYRVSA-N 0 2 182.179 0.029 10 30 ACEELN C=C[C@H](C)n1c(O)cc(=O)[nH]c1=O 229311081 344590750 /nfs/dbraw/zinc/59/07/50/344590750.db2.gz YZFLVTAPBDRGIF-YFKPBYRVSA-N 0 2 182.179 0.029 10 30 ACEELN C=C[C@H](C)n1c(=O)[nH]c(O)c(C)c1=O 229310894 344590769 /nfs/dbraw/zinc/59/07/69/344590769.db2.gz JAIUJEHYFOWWGQ-NTSWFWBYSA-N 0 2 196.206 0.275 10 30 ACEELN C=C[C@H](C)n1c(O)c(C)c(=O)[nH]c1=O 229310894 344590771 /nfs/dbraw/zinc/59/07/71/344590771.db2.gz JAIUJEHYFOWWGQ-NTSWFWBYSA-N 0 2 196.206 0.275 10 30 ACEELN C=C[C@H](C)n1c(=O)[nH]c(O)c(C)c1=O 229310914 344590872 /nfs/dbraw/zinc/59/08/72/344590872.db2.gz JAIUJEHYFOWWGQ-WDSKDSINSA-N 0 2 196.206 0.275 10 30 ACEELN C=C[C@H](C)n1c(O)c(C)c(=O)[nH]c1=O 229310914 344590874 /nfs/dbraw/zinc/59/08/74/344590874.db2.gz JAIUJEHYFOWWGQ-WDSKDSINSA-N 0 2 196.206 0.275 10 30 ACEELN C=C[C@@H](C)n1c(=O)[nH]c(O)c(C)c1=O 229310903 344590936 /nfs/dbraw/zinc/59/09/36/344590936.db2.gz JAIUJEHYFOWWGQ-PHDIDXHHSA-N 0 2 196.206 0.275 10 30 ACEELN C#CCC(=O)NOC(C)(C)C 232506806 344680559 /nfs/dbraw/zinc/68/05/59/344680559.db2.gz ZYRLFNALVCCPEZ-UHFFFAOYSA-N 0 2 155.197 0.856 10 30 ACEELN C[C@@H](C#N)n1c[nH+]c(C(=O)[O-])c1 235060698 344731796 /nfs/dbraw/zinc/73/17/96/344731796.db2.gz UBXRDFNEFRDDIV-YFKPBYRVSA-N 0 2 165.152 0.666 10 30 ACEELN C[C@@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CC#N 235336122 344744409 /nfs/dbraw/zinc/74/44/09/344744409.db2.gz MBVPXOYAIAKVRG-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1C[C@@H](C(=O)[O-])CC[N@H+]1CC#N 235336122 344744411 /nfs/dbraw/zinc/74/44/11/344744411.db2.gz MBVPXOYAIAKVRG-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H](C#N)n1c[nH+]c(C(=O)[O-])c1 235408107 344748603 /nfs/dbraw/zinc/74/86/03/344748603.db2.gz UBXRDFNEFRDDIV-RXMQYKEDSA-N 0 2 165.152 0.666 10 30 ACEELN C[C@H]1C[C@@H](C(=O)[O-])CC[N@@H+]1CC#N 235605084 344759172 /nfs/dbraw/zinc/75/91/72/344759172.db2.gz MBVPXOYAIAKVRG-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1C[C@@H](C(=O)[O-])CC[N@H+]1CC#N 235605084 344759173 /nfs/dbraw/zinc/75/91/73/344759173.db2.gz MBVPXOYAIAKVRG-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1C[C@H](C(=O)[O-])CC[N@@H+]1CC#N 235635421 344760587 /nfs/dbraw/zinc/76/05/87/344760587.db2.gz MBVPXOYAIAKVRG-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1C[C@H](C(=O)[O-])CC[N@H+]1CC#N 235635421 344760588 /nfs/dbraw/zinc/76/05/88/344760588.db2.gz MBVPXOYAIAKVRG-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C#CCC(=O)Nc1nc(C)n[nH]1 235806443 344767517 /nfs/dbraw/zinc/76/75/17/344767517.db2.gz UKMQRFLLXRZWGI-UHFFFAOYSA-N 0 2 164.168 0.075 10 30 ACEELN Cn1nccc1C(=O)CC=O 236076505 344772623 /nfs/dbraw/zinc/77/26/23/344772623.db2.gz AROCNSNCRHMDCM-HWKANZROSA-N 0 2 152.153 0.675 10 30 ACEELN CC1=NN([C@@H](C)CC#N)C(=O)C1 238386996 344804549 /nfs/dbraw/zinc/80/45/49/344804549.db2.gz PDAFTJXSQSQZAJ-ZETCQYMHSA-N 0 2 165.196 0.897 10 30 ACEELN CC1=NN([C@H](C)CC#N)C(=O)C1 238448446 344807177 /nfs/dbraw/zinc/80/71/77/344807177.db2.gz PDAFTJXSQSQZAJ-SSDOTTSWSA-N 0 2 165.196 0.897 10 30 ACEELN CC(=O)C1C(=O)[C@@H](C)N(C)C1=O 238461221 344807779 /nfs/dbraw/zinc/80/77/79/344807779.db2.gz FYGNKAPFOLLGTM-SCSAIBSYSA-N 0 2 169.180 0.248 10 30 ACEELN N#Cc1c[nH]c(=O)s1 238701874 344820288 /nfs/dbraw/zinc/82/02/88/344820288.db2.gz JIQXXXQXMGXQFI-UHFFFAOYSA-N 0 2 126.140 0.720 10 30 ACEELN N#Cc1cc(=O)[nH]cc1F 238727679 344821986 /nfs/dbraw/zinc/82/19/86/344821986.db2.gz QXYPFSZPQVQFIE-UHFFFAOYSA-N 0 2 138.101 0.798 10 30 ACEELN C[C@H](C#N)[N@@H+]1CCC[C@H]1CC(=O)[O-] 251029951 344844641 /nfs/dbraw/zinc/84/46/41/344844641.db2.gz KIFIBWWWUYNQJR-SFYZADRCSA-N 0 2 182.223 0.838 10 30 ACEELN C[C@H](C#N)[N@H+]1CCC[C@H]1CC(=O)[O-] 251029951 344844643 /nfs/dbraw/zinc/84/46/43/344844643.db2.gz KIFIBWWWUYNQJR-SFYZADRCSA-N 0 2 182.223 0.838 10 30 ACEELN C=C[C@@H](C)[N@@H+]1CCOC[C@H]1C(=O)[O-] 251464490 344854676 /nfs/dbraw/zinc/85/46/76/344854676.db2.gz CZIGLQJFTNWTIZ-SFYZADRCSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@@H](C)[N@H+]1CCOC[C@H]1C(=O)[O-] 251464490 344854678 /nfs/dbraw/zinc/85/46/78/344854678.db2.gz CZIGLQJFTNWTIZ-SFYZADRCSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@H](C)[N@@H+]1CCOC[C@H]1C(=O)[O-] 251464494 344854765 /nfs/dbraw/zinc/85/47/65/344854765.db2.gz CZIGLQJFTNWTIZ-YUMQZZPRSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@H](C)[N@H+]1CCOC[C@H]1C(=O)[O-] 251464494 344854767 /nfs/dbraw/zinc/85/47/67/344854767.db2.gz CZIGLQJFTNWTIZ-YUMQZZPRSA-N 0 2 185.223 0.346 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@@H](C(=O)[O-])[C@H]1C 252602883 344904171 /nfs/dbraw/zinc/90/41/71/344904171.db2.gz NOUGANOFLVGHIK-BWZBUEFSSA-N 0 2 182.223 0.693 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@@H](C(=O)[O-])[C@H]1C 252602883 344904174 /nfs/dbraw/zinc/90/41/74/344904174.db2.gz NOUGANOFLVGHIK-BWZBUEFSSA-N 0 2 182.223 0.693 10 30 ACEELN C[C@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])[C@H]1C 252602884 344904337 /nfs/dbraw/zinc/90/43/37/344904337.db2.gz NOUGANOFLVGHIK-PRJMDXOYSA-N 0 2 182.223 0.693 10 30 ACEELN C[C@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])[C@H]1C 252602884 344904339 /nfs/dbraw/zinc/90/43/39/344904339.db2.gz NOUGANOFLVGHIK-PRJMDXOYSA-N 0 2 182.223 0.693 10 30 ACEELN CCN(CC)C(=NO)c1nonc1N 252622787 344905521 /nfs/dbraw/zinc/90/55/21/344905521.db2.gz OCLVIIQEXFPMBW-UHFFFAOYSA-N 0 2 199.214 0.129 10 30 ACEELN N#Cc1ccc(C=NO)[nH]c1=O 254607992 344935897 /nfs/dbraw/zinc/93/58/97/344935897.db2.gz SFVUUPUJNRMWJC-UHFFFAOYSA-N 0 2 163.136 0.467 10 30 ACEELN C#C[C@H](C)n1c[nH+]c(C(=O)[O-])c1 300727413 344983887 /nfs/dbraw/zinc/98/38/87/344983887.db2.gz GQDCMJYTRSOZOW-LURJTMIESA-N 0 2 164.164 0.776 10 30 ACEELN C#C[C@@H](C)n1c[nH+]c(C(=O)[O-])c1 300727414 344983932 /nfs/dbraw/zinc/98/39/32/344983932.db2.gz GQDCMJYTRSOZOW-ZCFIWIBFSA-N 0 2 164.164 0.776 10 30 ACEELN CC#CCn1c[nH+]c(C(=O)[O-])c1 300729067 344984352 /nfs/dbraw/zinc/98/43/52/344984352.db2.gz HKXZMXQKVIBHDS-UHFFFAOYSA-N 0 2 164.164 0.605 10 30 ACEELN C#CC(C)(C)n1c[nH+]c(C(=O)[O-])c1 301010119 345025292 /nfs/dbraw/zinc/02/52/92/345025292.db2.gz YQZBEZKNNQXBFA-UHFFFAOYSA-N 0 2 178.191 0.950 10 30 ACEELN CC(C#N)C(=O)N[C@@H](C#N)C(C)C 306147821 345036242 /nfs/dbraw/zinc/03/62/42/345036242.db2.gz AHTLFKWRBBFVHK-SFYZADRCSA-N 0 2 179.223 0.810 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCOC[C@H]1C 301054220 345035328 /nfs/dbraw/zinc/03/53/28/345035328.db2.gz ZXBOTUDYMZZINC-SFYZADRCSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@H]1C 301054220 345035330 /nfs/dbraw/zinc/03/53/30/345035330.db2.gz ZXBOTUDYMZZINC-SFYZADRCSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1CCOC[C@@H]1C 301054219 345035333 /nfs/dbraw/zinc/03/53/33/345035333.db2.gz ZXBOTUDYMZZINC-JGVFFNPUSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCOC[C@@H]1C 301054219 345035334 /nfs/dbraw/zinc/03/53/34/345035334.db2.gz ZXBOTUDYMZZINC-JGVFFNPUSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@H+]1CCOC[C@@H]1C 301054221 345035377 /nfs/dbraw/zinc/03/53/77/345035377.db2.gz ZXBOTUDYMZZINC-YUMQZZPRSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@@H]1C 301054221 345035380 /nfs/dbraw/zinc/03/53/80/345035380.db2.gz ZXBOTUDYMZZINC-YUMQZZPRSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1CCOC[C@H]1C 301054218 345035387 /nfs/dbraw/zinc/03/53/87/345035387.db2.gz ZXBOTUDYMZZINC-HTQZYQBOSA-N 0 2 185.223 0.346 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1CCOC[C@H]1C 301054218 345035389 /nfs/dbraw/zinc/03/53/89/345035389.db2.gz ZXBOTUDYMZZINC-HTQZYQBOSA-N 0 2 185.223 0.346 10 30 ACEELN CC(C)[C@H](C#N)NC(=O)[C@@H](C)C#N 306147822 345036216 /nfs/dbraw/zinc/03/62/16/345036216.db2.gz AHTLFKWRBBFVHK-YUMQZZPRSA-N 0 2 179.223 0.810 10 30 ACEELN CC(C#N)C(=O)N[C@H](C#N)C(C)C 306147819 345036154 /nfs/dbraw/zinc/03/61/54/345036154.db2.gz AHTLFKWRBBFVHK-HTQZYQBOSA-N 0 2 179.223 0.810 10 30 ACEELN CC(C)[C@@H](C#N)NC(=O)[C@H](C)C#N 306147819 345036157 /nfs/dbraw/zinc/03/61/57/345036157.db2.gz AHTLFKWRBBFVHK-HTQZYQBOSA-N 0 2 179.223 0.810 10 30 ACEELN CC(C#N)C(=O)N[C@@H](C#N)C(C)C 306147822 345036212 /nfs/dbraw/zinc/03/62/12/345036212.db2.gz AHTLFKWRBBFVHK-YUMQZZPRSA-N 0 2 179.223 0.810 10 30 ACEELN CC(C)[C@H](C#N)NC(=O)[C@H](C)C#N 306147821 345036246 /nfs/dbraw/zinc/03/62/46/345036246.db2.gz AHTLFKWRBBFVHK-SFYZADRCSA-N 0 2 179.223 0.810 10 30 ACEELN CC(C#N)C(=O)N[C@H](C#N)C(C)C 306147820 345036390 /nfs/dbraw/zinc/03/63/90/345036390.db2.gz AHTLFKWRBBFVHK-JGVFFNPUSA-N 0 2 179.223 0.810 10 30 ACEELN CC(C)[C@@H](C#N)NC(=O)[C@@H](C)C#N 306147820 345036393 /nfs/dbraw/zinc/03/63/93/345036393.db2.gz AHTLFKWRBBFVHK-JGVFFNPUSA-N 0 2 179.223 0.810 10 30 ACEELN Cc1cc[nH+]c(C(=O)[O-])c1O 306202882 345091801 /nfs/dbraw/zinc/09/18/01/345091801.db2.gz QGKBRDYGROXFFP-UHFFFAOYSA-N 0 2 153.137 0.871 10 30 ACEELN Cc1nnc(S[C@H](C)C#N)[nH]c1=O 306225877 345119576 /nfs/dbraw/zinc/11/95/76/345119576.db2.gz FHPTVVZROYXAQS-SCSAIBSYSA-N 0 2 196.235 0.890 10 30 ACEELN Cc1nnc(S[C@@H](C)C#N)[nH]c1=O 306225876 345119662 /nfs/dbraw/zinc/11/96/62/345119662.db2.gz FHPTVVZROYXAQS-BYPYZUCNSA-N 0 2 196.235 0.890 10 30 ACEELN N#C[C@H](C(=O)CO)c1ccccn1 306230216 345123563 /nfs/dbraw/zinc/12/35/63/345123563.db2.gz JGXSMHVINKXZHA-ZETCQYMHSA-N 0 2 176.175 0.250 10 30 ACEELN N#CC(C(=O)CO)c1ccccn1 306230216 345123565 /nfs/dbraw/zinc/12/35/65/345123565.db2.gz JGXSMHVINKXZHA-ZETCQYMHSA-N 0 2 176.175 0.250 10 30 ACEELN N#C[C@@H](C(=O)CO)c1ccccn1 306230213 345123814 /nfs/dbraw/zinc/12/38/14/345123814.db2.gz JGXSMHVINKXZHA-SSDOTTSWSA-N 0 2 176.175 0.250 10 30 ACEELN N#CC(C(=O)CO)c1ccccn1 306230213 345123818 /nfs/dbraw/zinc/12/38/18/345123818.db2.gz JGXSMHVINKXZHA-SSDOTTSWSA-N 0 2 176.175 0.250 10 30 ACEELN CCN(C)C(=O)C#CC1CCOC1 306237394 345130407 /nfs/dbraw/zinc/13/04/07/345130407.db2.gz OZKHESNQBDQMAC-VIFPVBQESA-N 0 2 181.235 0.505 10 30 ACEELN CCN(C)C(=O)C#C[C@H]1CCOC1 306237394 345130411 /nfs/dbraw/zinc/13/04/11/345130411.db2.gz OZKHESNQBDQMAC-VIFPVBQESA-N 0 2 181.235 0.505 10 30 ACEELN CCN(C)C(=O)C#CC1CCOC1 306237391 345130624 /nfs/dbraw/zinc/13/06/24/345130624.db2.gz OZKHESNQBDQMAC-SECBINFHSA-N 0 2 181.235 0.505 10 30 ACEELN CCN(C)C(=O)C#C[C@@H]1CCOC1 306237391 345130626 /nfs/dbraw/zinc/13/06/26/345130626.db2.gz OZKHESNQBDQMAC-SECBINFHSA-N 0 2 181.235 0.505 10 30 ACEELN N/N=C/c1ccc([N+](=O)[O-])c(O)c1 306260017 345150485 /nfs/dbraw/zinc/15/04/85/345150485.db2.gz JUBAPFZWSOUURU-RUDMXATFSA-N 0 2 181.151 0.593 10 30 ACEELN CON(C)C(=O)C#CC1CCOC1 306275021 345162799 /nfs/dbraw/zinc/16/27/99/345162799.db2.gz CPLWTANESYANLQ-QMMMGPOBSA-N 0 2 183.207 0.046 10 30 ACEELN CON(C)C(=O)C#C[C@H]1CCOC1 306275021 345162800 /nfs/dbraw/zinc/16/28/00/345162800.db2.gz CPLWTANESYANLQ-QMMMGPOBSA-N 0 2 183.207 0.046 10 30 ACEELN CON(C)C(=O)C#CC1CCOC1 306275020 345162845 /nfs/dbraw/zinc/16/28/45/345162845.db2.gz CPLWTANESYANLQ-MRVPVSSYSA-N 0 2 183.207 0.046 10 30 ACEELN CON(C)C(=O)C#C[C@@H]1CCOC1 306275020 345162848 /nfs/dbraw/zinc/16/28/48/345162848.db2.gz CPLWTANESYANLQ-MRVPVSSYSA-N 0 2 183.207 0.046 10 30 ACEELN O=C1CSC(NC2=NCCC2)=N1 306298591 345179271 /nfs/dbraw/zinc/17/92/71/345179271.db2.gz XWAPUFJSDWEKOM-UHFFFAOYSA-N 0 2 183.236 0.398 10 30 ACEELN C#CCn1cc[nH+]c1C(=O)[O-] 306304110 345184070 /nfs/dbraw/zinc/18/40/70/345184070.db2.gz HWLJKSUDMBIAJW-UHFFFAOYSA-N 0 2 150.137 0.215 10 30 ACEELN C[C@H](C#N)NC(=O)[C@H](C)C#N 306329261 345206655 /nfs/dbraw/zinc/20/66/55/345206655.db2.gz OOLWXRGFNMELMU-PHDIDXHHSA-N 0 2 151.169 0.174 10 30 ACEELN CC(C#N)C(=O)N[C@H](C)C#N 306329261 345206652 /nfs/dbraw/zinc/20/66/52/345206652.db2.gz OOLWXRGFNMELMU-PHDIDXHHSA-N 0 2 151.169 0.174 10 30 ACEELN CC(C#N)C(=O)N[C@H](C)C#N 306329260 345206755 /nfs/dbraw/zinc/20/67/55/345206755.db2.gz OOLWXRGFNMELMU-NTSWFWBYSA-N 0 2 151.169 0.174 10 30 ACEELN C[C@@H](C#N)C(=O)N[C@H](C)C#N 306329260 345206756 /nfs/dbraw/zinc/20/67/56/345206756.db2.gz OOLWXRGFNMELMU-NTSWFWBYSA-N 0 2 151.169 0.174 10 30 ACEELN CC#CCn1cc[nH+]c1C(=O)[O-] 306331574 345208852 /nfs/dbraw/zinc/20/88/52/345208852.db2.gz GAKKLEHOFVVYPN-UHFFFAOYSA-N 0 2 164.164 0.605 10 30 ACEELN C=C(C)CNC(=S)NC#N 306375395 345242578 /nfs/dbraw/zinc/24/25/78/345242578.db2.gz QDRGIVWZGJTWOA-UHFFFAOYSA-N 0 2 155.226 0.508 10 30 ACEELN C[C@H](C#N)n1cc[nH+]c1C(=O)[O-] 306408677 345268413 /nfs/dbraw/zinc/26/84/13/345268413.db2.gz IODCZNZJDBBASX-RXMQYKEDSA-N 0 2 165.152 0.666 10 30 ACEELN C[C@@H](C#N)n1cc[nH+]c1C(=O)[O-] 306408680 345268637 /nfs/dbraw/zinc/26/86/37/345268637.db2.gz IODCZNZJDBBASX-YFKPBYRVSA-N 0 2 165.152 0.666 10 30 ACEELN C[C@](C#N)(NC(=O)CC#N)C1CC1 306428730 345285786 /nfs/dbraw/zinc/28/57/86/345285786.db2.gz NIHMUXXWVMCNHI-SECBINFHSA-N 0 2 177.207 0.709 10 30 ACEELN C[C@@](C#N)(NC(=O)CC#N)C1CC1 306428731 345285823 /nfs/dbraw/zinc/28/58/23/345285823.db2.gz NIHMUXXWVMCNHI-VIFPVBQESA-N 0 2 177.207 0.709 10 30 ACEELN CC[C@H](C#N)NC(=O)CC#N 306435299 345295703 /nfs/dbraw/zinc/29/57/03/345295703.db2.gz BIRSTTRHPMDXHE-ZCFIWIBFSA-N 0 2 151.169 0.318 10 30 ACEELN CC[C@@H](C#N)NC(=O)CC#N 306471821 345335036 /nfs/dbraw/zinc/33/50/36/345335036.db2.gz BIRSTTRHPMDXHE-LURJTMIESA-N 0 2 151.169 0.318 10 30 ACEELN CC#CCSc1nc(O)cc(=O)[nH]1 306495154 345368584 /nfs/dbraw/zinc/36/85/84/345368584.db2.gz VAUBMCCIKWCTSO-UHFFFAOYSA-N 0 2 196.231 0.145 10 30 ACEELN C=CCNC(=O)C#CC1CCOC1 306497109 345371253 /nfs/dbraw/zinc/37/12/53/345371253.db2.gz ZPCAWLYIFSZUGV-VIFPVBQESA-N 0 2 179.219 0.329 10 30 ACEELN C=CCNC(=O)C#C[C@H]1CCOC1 306497109 345371256 /nfs/dbraw/zinc/37/12/56/345371256.db2.gz ZPCAWLYIFSZUGV-VIFPVBQESA-N 0 2 179.219 0.329 10 30 ACEELN C=CCNC(=O)C#CC1CCOC1 306497108 345371262 /nfs/dbraw/zinc/37/12/62/345371262.db2.gz ZPCAWLYIFSZUGV-SECBINFHSA-N 0 2 179.219 0.329 10 30 ACEELN C=CCNC(=O)C#C[C@@H]1CCOC1 306497108 345371265 /nfs/dbraw/zinc/37/12/65/345371265.db2.gz ZPCAWLYIFSZUGV-SECBINFHSA-N 0 2 179.219 0.329 10 30 ACEELN CC(C)(C)[C@H](C#N)NC(=O)CC#N 306509296 345381428 /nfs/dbraw/zinc/38/14/28/345381428.db2.gz BJMFFTSIPPJLCP-ZETCQYMHSA-N 0 2 179.223 0.955 10 30 ACEELN CC(C)(C)[C@@H](C#N)NC(=O)CC#N 306509295 345381482 /nfs/dbraw/zinc/38/14/82/345381482.db2.gz BJMFFTSIPPJLCP-SSDOTTSWSA-N 0 2 179.223 0.955 10 30 ACEELN COc1cc[nH+]c(C(=O)[O-])c1O 306518230 345389217 /nfs/dbraw/zinc/38/92/17/345389217.db2.gz GUUMHJUXCAUQSY-UHFFFAOYSA-N 0 2 169.136 0.455 10 30 ACEELN CC[C@@H](C#N)Sc1n[nH]c(=O)[nH]1 306532823 345404590 /nfs/dbraw/zinc/40/45/90/345404590.db2.gz JLBZSTWKJZQVBX-BYPYZUCNSA-N 0 2 184.224 0.905 10 30 ACEELN CC[C@H](C#N)Sc1n[nH]c(=O)[nH]1 306532824 345404644 /nfs/dbraw/zinc/40/46/44/345404644.db2.gz JLBZSTWKJZQVBX-SCSAIBSYSA-N 0 2 184.224 0.905 10 30 ACEELN CC(C)NC(=O)C#CC1CCOC1 306544800 345418744 /nfs/dbraw/zinc/41/87/44/345418744.db2.gz ZDGWMYXVICEPFV-VIFPVBQESA-N 0 2 181.235 0.551 10 30 ACEELN CC(C)NC(=O)C#C[C@H]1CCOC1 306544800 345418746 /nfs/dbraw/zinc/41/87/46/345418746.db2.gz ZDGWMYXVICEPFV-VIFPVBQESA-N 0 2 181.235 0.551 10 30 ACEELN CC(C)NC(=O)C#CC1CCOC1 306544799 345418764 /nfs/dbraw/zinc/41/87/64/345418764.db2.gz ZDGWMYXVICEPFV-SECBINFHSA-N 0 2 181.235 0.551 10 30 ACEELN CC(C)NC(=O)C#C[C@@H]1CCOC1 306544799 345418765 /nfs/dbraw/zinc/41/87/65/345418765.db2.gz ZDGWMYXVICEPFV-SECBINFHSA-N 0 2 181.235 0.551 10 30 ACEELN C[C@H]1CC[C@H](C(=O)[O-])C[N@H+]1CC#N 306625739 345497673 /nfs/dbraw/zinc/49/76/73/345497673.db2.gz YMDJVNXVNBGDEE-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CC#N 306625735 345497687 /nfs/dbraw/zinc/49/76/87/345497687.db2.gz YMDJVNXVNBGDEE-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CC#N 306625735 345497689 /nfs/dbraw/zinc/49/76/89/345497689.db2.gz YMDJVNXVNBGDEE-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1CC[C@@H](C(=O)[O-])C[N@@H+]1CC#N 306625737 345497727 /nfs/dbraw/zinc/49/77/27/345497727.db2.gz YMDJVNXVNBGDEE-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CC#N 306625737 345497728 /nfs/dbraw/zinc/49/77/28/345497728.db2.gz YMDJVNXVNBGDEE-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C#CCON=c1ncc(F)c[nH]1 306643138 345511528 /nfs/dbraw/zinc/51/15/28/345511528.db2.gz VYYXCANGXUEDSQ-UHFFFAOYSA-N 0 2 167.143 0.592 10 30 ACEELN C[NH+]1CC2(CC[N@@H+](C[C@@H]3CO3)C2)C1 306685212 345546216 /nfs/dbraw/zinc/54/62/16/345546216.db2.gz IUZZMOOIAUGFGS-SECBINFHSA-N 0 2 182.267 0.023 10 30 ACEELN C[NH+]1CC2(CC[N@@H+](C[C@H]3CO3)C2)C1 306685213 345546244 /nfs/dbraw/zinc/54/62/44/345546244.db2.gz IUZZMOOIAUGFGS-VIFPVBQESA-N 0 2 182.267 0.023 10 30 ACEELN CC[C@@H](C#N)NC(=O)C(C)C#N 306699789 345554745 /nfs/dbraw/zinc/55/47/45/345554745.db2.gz FEZBCWHLACPGQT-RQJHMYQMSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@@H](C#N)NC(=O)[C@H](C)C#N 306699789 345554747 /nfs/dbraw/zinc/55/47/47/345554747.db2.gz FEZBCWHLACPGQT-RQJHMYQMSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@@H](C#N)NC(=O)C(C)C#N 306699780 345554749 /nfs/dbraw/zinc/55/47/49/345554749.db2.gz FEZBCWHLACPGQT-BQBZGAKWSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@@H](C#N)NC(=O)[C@@H](C)C#N 306699780 345554751 /nfs/dbraw/zinc/55/47/51/345554751.db2.gz FEZBCWHLACPGQT-BQBZGAKWSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@H](C#N)NC(=O)C(C)C#N 306699787 345554972 /nfs/dbraw/zinc/55/49/72/345554972.db2.gz FEZBCWHLACPGQT-RNFRBKRXSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@H](C#N)NC(=O)[C@H](C)C#N 306699787 345554975 /nfs/dbraw/zinc/55/49/75/345554975.db2.gz FEZBCWHLACPGQT-RNFRBKRXSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@H](C#N)NC(=O)C(C)C#N 306699783 345555035 /nfs/dbraw/zinc/55/50/35/345555035.db2.gz FEZBCWHLACPGQT-NKWVEPMBSA-N 0 2 165.196 0.564 10 30 ACEELN CC[C@H](C#N)NC(=O)[C@@H](C)C#N 306699783 345555037 /nfs/dbraw/zinc/55/50/37/345555037.db2.gz FEZBCWHLACPGQT-NKWVEPMBSA-N 0 2 165.196 0.564 10 30 ACEELN C=C(C)CCn1c(=O)cc(O)[nH]c1=O 306884967 345681177 /nfs/dbraw/zinc/68/11/77/345681177.db2.gz QWXZIFIWOYIIPF-UHFFFAOYSA-N 0 2 196.206 0.421 10 30 ACEELN C=C(C)CCn1c(O)cc(=O)[nH]c1=O 306884967 345681182 /nfs/dbraw/zinc/68/11/82/345681182.db2.gz QWXZIFIWOYIIPF-UHFFFAOYSA-N 0 2 196.206 0.421 10 30 ACEELN N/N=C/c1ccc(O)c([N+](=O)[O-])c1 306970894 345726134 /nfs/dbraw/zinc/72/61/34/345726134.db2.gz RFSOITQSWZDXIX-RUDMXATFSA-N 0 2 181.151 0.593 10 30 ACEELN O=C(NO)c1c(O)cc(F)cc1F 306994964 345740555 /nfs/dbraw/zinc/74/05/55/345740555.db2.gz OUYVVDMOGMTDRS-UHFFFAOYSA-N 0 2 189.117 0.789 10 30 ACEELN CC1(C)OCC2C(=O)ON=C21 307001712 345744355 /nfs/dbraw/zinc/74/43/55/345744355.db2.gz AKFNCVVFOHYGQD-BYPYZUCNSA-N 0 2 155.153 0.324 10 30 ACEELN CC1(C)OCC2C(=O)ON=C21 307001714 345744528 /nfs/dbraw/zinc/74/45/28/345744528.db2.gz AKFNCVVFOHYGQD-SCSAIBSYSA-N 0 2 155.153 0.324 10 30 ACEELN N#CCn1[nH]c(=O)c2ccccc21 307160899 345853487 /nfs/dbraw/zinc/85/34/87/345853487.db2.gz KFYPJWMOMRGGRR-UHFFFAOYSA-N 0 2 173.175 0.853 10 30 ACEELN CC#CC[N@@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 307170014 345862968 /nfs/dbraw/zinc/86/29/68/345862968.db2.gz ZOZYCOWEHXPVSI-IUCAKERBSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@@H+]1CCO[C@H](C)[C@H]1C(=O)[O-] 307170012 345862895 /nfs/dbraw/zinc/86/28/95/345862895.db2.gz ZOZYCOWEHXPVSI-BDAKNGLRSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@H+]1CCO[C@H](C)[C@H]1C(=O)[O-] 307170012 345862898 /nfs/dbraw/zinc/86/28/98/345862898.db2.gz ZOZYCOWEHXPVSI-BDAKNGLRSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 307170015 345862954 /nfs/dbraw/zinc/86/29/54/345862954.db2.gz ZOZYCOWEHXPVSI-RKDXNWHRSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 307170015 345862956 /nfs/dbraw/zinc/86/29/56/345862956.db2.gz ZOZYCOWEHXPVSI-RKDXNWHRSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 307170014 345862971 /nfs/dbraw/zinc/86/29/71/345862971.db2.gz ZOZYCOWEHXPVSI-IUCAKERBSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 307170013 345862990 /nfs/dbraw/zinc/86/29/90/345862990.db2.gz ZOZYCOWEHXPVSI-DTWKUNHWSA-N 0 2 197.234 0.184 10 30 ACEELN CC#CC[N@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 307170013 345862993 /nfs/dbraw/zinc/86/29/93/345862993.db2.gz ZOZYCOWEHXPVSI-DTWKUNHWSA-N 0 2 197.234 0.184 10 30 ACEELN C[C@H](C#N)Sc1n[nH]c(=O)[nH]1 307194208 345879795 /nfs/dbraw/zinc/87/97/95/345879795.db2.gz OZWGEFBJAYLDFP-GSVOUGTGSA-N 0 2 170.197 0.514 10 30 ACEELN C[C@@H](C#N)Sc1n[nH]c(=O)[nH]1 307194309 345879810 /nfs/dbraw/zinc/87/98/10/345879810.db2.gz OZWGEFBJAYLDFP-VKHMYHEASA-N 0 2 170.197 0.514 10 30 ACEELN CCNC(=O)C#CC1CCOC1 307213737 345896048 /nfs/dbraw/zinc/89/60/48/345896048.db2.gz YLLINLMZYMKEJO-QMMMGPOBSA-N 0 2 167.208 0.162 10 30 ACEELN CCNC(=O)C#C[C@H]1CCOC1 307213737 345896050 /nfs/dbraw/zinc/89/60/50/345896050.db2.gz YLLINLMZYMKEJO-QMMMGPOBSA-N 0 2 167.208 0.162 10 30 ACEELN CCNC(=O)C#CC1CCOC1 307213736 345896174 /nfs/dbraw/zinc/89/61/74/345896174.db2.gz YLLINLMZYMKEJO-MRVPVSSYSA-N 0 2 167.208 0.162 10 30 ACEELN CCNC(=O)C#C[C@@H]1CCOC1 307213736 345896176 /nfs/dbraw/zinc/89/61/76/345896176.db2.gz YLLINLMZYMKEJO-MRVPVSSYSA-N 0 2 167.208 0.162 10 30 ACEELN C#CCSc1n[nH]c(=O)[nH]1 307259948 345930854 /nfs/dbraw/zinc/93/08/54/345930854.db2.gz LMDWRTVINKDGMO-UHFFFAOYSA-N 0 2 155.182 0.236 10 30 ACEELN O=C(NO)c1cc(F)c(O)c(F)c1 307321279 345969455 /nfs/dbraw/zinc/96/94/55/345969455.db2.gz QCNCDNCPESGFRE-UHFFFAOYSA-N 0 2 189.117 0.789 10 30 ACEELN C#CC[N@@H+](C)/C=C/C(=O)[O-] 307357441 345992501 /nfs/dbraw/zinc/99/25/01/345992501.db2.gz WRAOIPUTJICDAK-GQCTYLIASA-N 0 2 139.154 0.150 10 30 ACEELN C#CC[N@H+](C)/C=C/C(=O)[O-] 307357441 345992502 /nfs/dbraw/zinc/99/25/02/345992502.db2.gz WRAOIPUTJICDAK-GQCTYLIASA-N 0 2 139.154 0.150 10 30 ACEELN Cn1ccnc1C(=O)CC=O 307358644 345992722 /nfs/dbraw/zinc/99/27/22/345992722.db2.gz YYUOCQIBCNTGCA-GORDUTHDSA-N 0 2 152.153 0.675 10 30 ACEELN C=C[C@H](C)[N@@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 307386496 346009423 /nfs/dbraw/zinc/00/94/23/346009423.db2.gz KHDJUFCCDAZTHG-DJLDLDEBSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@H+]1CCO[C@H](C)[C@@H]1C(=O)[O-] 307386496 346009426 /nfs/dbraw/zinc/00/94/26/346009426.db2.gz KHDJUFCCDAZTHG-DJLDLDEBSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 307386495 346009550 /nfs/dbraw/zinc/00/95/50/346009550.db2.gz KHDJUFCCDAZTHG-CIUDSAMLSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@H+]1CCO[C@@H](C)[C@H]1C(=O)[O-] 307386495 346009552 /nfs/dbraw/zinc/00/95/52/346009552.db2.gz KHDJUFCCDAZTHG-CIUDSAMLSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@@H+]1CCO[C@H](C)[C@H]1C(=O)[O-] 307386498 346009602 /nfs/dbraw/zinc/00/96/02/346009602.db2.gz KHDJUFCCDAZTHG-YIZRAAEISA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@H+]1CCO[C@H](C)[C@H]1C(=O)[O-] 307386498 346009603 /nfs/dbraw/zinc/00/96/03/346009603.db2.gz KHDJUFCCDAZTHG-YIZRAAEISA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 307386497 346009609 /nfs/dbraw/zinc/00/96/09/346009609.db2.gz KHDJUFCCDAZTHG-XHNCKOQMSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C)[N@H+]1CCO[C@@H](C)[C@@H]1C(=O)[O-] 307386497 346009610 /nfs/dbraw/zinc/00/96/10/346009610.db2.gz KHDJUFCCDAZTHG-XHNCKOQMSA-N 0 2 199.250 0.735 10 30 ACEELN N#CC1(CSc2n[nH]c(=O)[nH]2)CC1 307404068 346021516 /nfs/dbraw/zinc/02/15/16/346021516.db2.gz JHNNCSIGNXONQX-UHFFFAOYSA-N 0 2 196.235 0.906 10 30 ACEELN N#CCSc1n[nH]c(=O)[nH]1 307406453 346023260 /nfs/dbraw/zinc/02/32/60/346023260.db2.gz KGUQUAUFALTOJA-UHFFFAOYSA-N 0 2 156.170 0.126 10 30 ACEELN Cn1cnc([N+](=O)[O-])c1C(C#N)C#N 307416316 346029562 /nfs/dbraw/zinc/02/95/62/346029562.db2.gz JFBOXVGSRAOKAR-UHFFFAOYSA-N 0 2 191.150 0.459 10 30 ACEELN C#CCONc1ccc([N+](=O)[O-])cn1 307437592 346039717 /nfs/dbraw/zinc/03/97/17/346039717.db2.gz USUGKPWFSOOVNU-UHFFFAOYSA-N 0 2 193.162 0.967 10 30 ACEELN N#Cc1cnc(F)c(O)c1 307446965 346045502 /nfs/dbraw/zinc/04/55/02/346045502.db2.gz ICXPYLSCQDQEPG-UHFFFAOYSA-N 0 2 138.101 0.798 10 30 ACEELN N#CCC(=O)NC1(C#N)CC1 307510105 346081908 /nfs/dbraw/zinc/08/19/08/346081908.db2.gz CJSLCNNZOZSUOG-UHFFFAOYSA-N 0 2 149.153 0.072 10 30 ACEELN C#C[C@@H](C)NC(=O)C(F)(F)Cl 307535090 346097448 /nfs/dbraw/zinc/09/74/48/346097448.db2.gz HWTKJBIVPQJDCK-SCSAIBSYSA-N 0 2 181.569 0.956 10 30 ACEELN C#C[C@H](C)NC(=O)C(F)(F)Cl 307535088 346097553 /nfs/dbraw/zinc/09/75/53/346097553.db2.gz HWTKJBIVPQJDCK-BYPYZUCNSA-N 0 2 181.569 0.956 10 30 ACEELN C[NH+]1CC[C@H]2C[N@H+](CC=O)C[C@H]2C1 307631594 346158686 /nfs/dbraw/zinc/15/86/86/346158686.db2.gz YOOICNCASCKENU-VHSXEESVSA-N 0 2 182.267 0.069 10 30 ACEELN C[NH+]1CC[C@@H]2C[N@H+](CC=O)C[C@@H]2C1 307631595 346158714 /nfs/dbraw/zinc/15/87/14/346158714.db2.gz YOOICNCASCKENU-ZJUUUORDSA-N 0 2 182.267 0.069 10 30 ACEELN C[NH+]1CC[C@H]2C[N@H+](CC=O)C[C@@H]2C1 307631593 346158902 /nfs/dbraw/zinc/15/89/02/346158902.db2.gz YOOICNCASCKENU-UWVGGRQHSA-N 0 2 182.267 0.069 10 30 ACEELN C[C@@H](C#N)C(=O)c1cnn(C)n1 307637023 346161652 /nfs/dbraw/zinc/16/16/52/346161652.db2.gz XUXUOXRFYCCSMI-YFKPBYRVSA-N 0 2 164.168 0.157 10 30 ACEELN CC(C#N)=C(O)c1cnn(C)n1 307637023 346161654 /nfs/dbraw/zinc/16/16/54/346161654.db2.gz XUXUOXRFYCCSMI-YFKPBYRVSA-N 0 2 164.168 0.157 10 30 ACEELN C[C@H](C#N)C(=O)c1cnn(C)n1 307637022 346161823 /nfs/dbraw/zinc/16/18/23/346161823.db2.gz XUXUOXRFYCCSMI-RXMQYKEDSA-N 0 2 164.168 0.157 10 30 ACEELN CC(C#N)=C(O)c1cnn(C)n1 307637022 346161826 /nfs/dbraw/zinc/16/18/26/346161826.db2.gz XUXUOXRFYCCSMI-RXMQYKEDSA-N 0 2 164.168 0.157 10 30 ACEELN CC(C#N)C(=O)NC(C)(C)C#N 307658162 346168709 /nfs/dbraw/zinc/16/87/09/346168709.db2.gz BUBUJHMRYIPRMO-LURJTMIESA-N 0 2 165.196 0.564 10 30 ACEELN C[C@@H](C#N)C(=O)NC(C)(C)C#N 307658162 346168711 /nfs/dbraw/zinc/16/87/11/346168711.db2.gz BUBUJHMRYIPRMO-LURJTMIESA-N 0 2 165.196 0.564 10 30 ACEELN CC(C#N)C(=O)NC(C)(C)C#N 307658163 346168869 /nfs/dbraw/zinc/16/88/69/346168869.db2.gz BUBUJHMRYIPRMO-ZCFIWIBFSA-N 0 2 165.196 0.564 10 30 ACEELN C[C@H](C#N)C(=O)NC(C)(C)C#N 307658163 346168871 /nfs/dbraw/zinc/16/88/71/346168871.db2.gz BUBUJHMRYIPRMO-ZCFIWIBFSA-N 0 2 165.196 0.564 10 30 ACEELN CCCNC(=O)C#CC1CCOC1 307676474 346177142 /nfs/dbraw/zinc/17/71/42/346177142.db2.gz HLCMKRXZYIWZJC-SECBINFHSA-N 0 2 181.235 0.553 10 30 ACEELN CCCNC(=O)C#C[C@@H]1CCOC1 307676474 346177148 /nfs/dbraw/zinc/17/71/48/346177148.db2.gz HLCMKRXZYIWZJC-SECBINFHSA-N 0 2 181.235 0.553 10 30 ACEELN CCCNC(=O)C#CC1CCOC1 307676476 346177386 /nfs/dbraw/zinc/17/73/86/346177386.db2.gz HLCMKRXZYIWZJC-VIFPVBQESA-N 0 2 181.235 0.553 10 30 ACEELN CCCNC(=O)C#C[C@H]1CCOC1 307676476 346177389 /nfs/dbraw/zinc/17/73/89/346177389.db2.gz HLCMKRXZYIWZJC-VIFPVBQESA-N 0 2 181.235 0.553 10 30 ACEELN C[C@@H]1[C@H](C(=O)[O-])CCC[N@@H+]1CC#N 307693926 346187500 /nfs/dbraw/zinc/18/75/00/346187500.db2.gz YPMNBFAJYWBXDR-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1[C@H](C(=O)[O-])CCC[N@H+]1CC#N 307693926 346187501 /nfs/dbraw/zinc/18/75/01/346187501.db2.gz YPMNBFAJYWBXDR-HTQZYQBOSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1CC#N 307693928 346187670 /nfs/dbraw/zinc/18/76/70/346187670.db2.gz YPMNBFAJYWBXDR-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@@H]1[C@@H](C(=O)[O-])CCC[N@H+]1CC#N 307693928 346187671 /nfs/dbraw/zinc/18/76/71/346187671.db2.gz YPMNBFAJYWBXDR-SFYZADRCSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1[C@@H](C(=O)[O-])CCC[N@@H+]1CC#N 307693929 346187775 /nfs/dbraw/zinc/18/77/75/346187775.db2.gz YPMNBFAJYWBXDR-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1[C@@H](C(=O)[O-])CCC[N@H+]1CC#N 307693929 346187779 /nfs/dbraw/zinc/18/77/79/346187779.db2.gz YPMNBFAJYWBXDR-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1[C@H](C(=O)[O-])CCC[N@@H+]1CC#N 307693927 346187874 /nfs/dbraw/zinc/18/78/74/346187874.db2.gz YPMNBFAJYWBXDR-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN C[C@H]1[C@H](C(=O)[O-])CCC[N@H+]1CC#N 307693927 346187877 /nfs/dbraw/zinc/18/78/77/346187877.db2.gz YPMNBFAJYWBXDR-JGVFFNPUSA-N 0 2 182.223 0.695 10 30 ACEELN O=C(NO)c1nccc(Cl)c1O 307697517 346190568 /nfs/dbraw/zinc/19/05/68/346190568.db2.gz GOBYQDGDETXZBU-UHFFFAOYSA-N 0 2 188.570 0.560 10 30 ACEELN C=CCn1[nH]c(=O)c(C)c(C)c1=O 307705114 346194183 /nfs/dbraw/zinc/19/41/83/346194183.db2.gz XVEWKXLLBIMVEY-UHFFFAOYSA-N 0 2 180.207 0.339 10 30 ACEELN CC#CCNC(=O)C(F)(F)Cl 307708817 346195842 /nfs/dbraw/zinc/19/58/42/346195842.db2.gz KJCCBNWAJFDJSQ-UHFFFAOYSA-N 0 2 181.569 0.958 10 30 ACEELN O=C(C#CC1CCOC1)NC1CC1 307741873 346213317 /nfs/dbraw/zinc/21/33/17/346213317.db2.gz JSMNTGUIOAEXMZ-MRVPVSSYSA-N 0 2 179.219 0.305 10 30 ACEELN O=C(C#C[C@@H]1CCOC1)NC1CC1 307741873 346213319 /nfs/dbraw/zinc/21/33/19/346213319.db2.gz JSMNTGUIOAEXMZ-MRVPVSSYSA-N 0 2 179.219 0.305 10 30 ACEELN O=C(C#CC1CCOC1)NC1CC1 307741874 346213448 /nfs/dbraw/zinc/21/34/48/346213448.db2.gz JSMNTGUIOAEXMZ-QMMMGPOBSA-N 0 2 179.219 0.305 10 30 ACEELN O=C(C#C[C@H]1CCOC1)NC1CC1 307741874 346213452 /nfs/dbraw/zinc/21/34/52/346213452.db2.gz JSMNTGUIOAEXMZ-QMMMGPOBSA-N 0 2 179.219 0.305 10 30 ACEELN C#CCNC(=O)C(F)(F)Cl 307761409 346227947 /nfs/dbraw/zinc/22/79/47/346227947.db2.gz ZIQVOYOMESHPMU-UHFFFAOYSA-N 0 2 167.542 0.567 10 30 ACEELN N#CCCCSc1n[nH]c(=O)[nH]1 308076948 346254789 /nfs/dbraw/zinc/25/47/89/346254789.db2.gz GFPDOGFMRVNNAW-UHFFFAOYSA-N 0 2 184.224 0.906 10 30 ACEELN N#CCC(=O)N(CC#N)C1CC1 388414501 346553670 /nfs/dbraw/zinc/55/36/70/346553670.db2.gz DKLTWEXJTOYZRI-UHFFFAOYSA-N 0 2 163.180 0.415 10 30 ACEELN Cc1nnsc1C=NO 394716912 346584811 /nfs/dbraw/zinc/58/48/11/346584811.db2.gz HFNFCJXHOKKIBZ-UHFFFAOYSA-N 0 2 143.171 0.655 10 30 ACEELN COc1cnc(/C(Cl)=N/O)nc1 584629342 346734001 /nfs/dbraw/zinc/73/40/01/346734001.db2.gz PRZWVELKOBOMTK-YHYXMXQVSA-N 0 2 187.586 0.860 10 30 ACEELN CC(C)(C)OC(=O)CC(=O)/C=N/O 584642373 346739274 /nfs/dbraw/zinc/73/92/74/346739274.db2.gz KJNYZLRRLPVTEJ-WEVVVXLNSA-N 0 2 187.195 0.747 10 30 ACEELN CC[C@@H](C#N)C(=O)N(CC)CC#N 593417444 346838652 /nfs/dbraw/zinc/83/86/52/346838652.db2.gz FTVQLYQHXYADSH-QMMMGPOBSA-N 0 2 179.223 0.908 10 30 ACEELN CC[C@H](C#N)C(=O)N(CC)CC#N 593417441 346838822 /nfs/dbraw/zinc/83/88/22/346838822.db2.gz FTVQLYQHXYADSH-MRVPVSSYSA-N 0 2 179.223 0.908 10 30 ACEELN CCN(C(=O)C(C)C#N)[C@@H](C)C#N 598359207 346896731 /nfs/dbraw/zinc/89/67/31/346896731.db2.gz JTSWXRZHFHUQML-SFYZADRCSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)[C@H](C)C#N)[C@@H](C)C#N 598359207 346896733 /nfs/dbraw/zinc/89/67/33/346896733.db2.gz JTSWXRZHFHUQML-SFYZADRCSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)C(C)C#N)[C@@H](C)C#N 598359208 346896893 /nfs/dbraw/zinc/89/68/93/346896893.db2.gz JTSWXRZHFHUQML-YUMQZZPRSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)[C@@H](C)C#N)[C@@H](C)C#N 598359208 346896895 /nfs/dbraw/zinc/89/68/95/346896895.db2.gz JTSWXRZHFHUQML-YUMQZZPRSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)C(C)C#N)[C@H](C)C#N 598359199 346896905 /nfs/dbraw/zinc/89/69/05/346896905.db2.gz JTSWXRZHFHUQML-HTQZYQBOSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)[C@H](C)C#N)[C@H](C)C#N 598359199 346896906 /nfs/dbraw/zinc/89/69/06/346896906.db2.gz JTSWXRZHFHUQML-HTQZYQBOSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)C(C)C#N)[C@H](C)C#N 598359206 346896981 /nfs/dbraw/zinc/89/69/81/346896981.db2.gz JTSWXRZHFHUQML-JGVFFNPUSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)[C@@H](C)C#N)[C@H](C)C#N 598359206 346896984 /nfs/dbraw/zinc/89/69/84/346896984.db2.gz JTSWXRZHFHUQML-JGVFFNPUSA-N 0 2 179.223 0.907 10 30 ACEELN CCN(C(=O)CC#N)[C@@H](C)C#N 598361310 346897458 /nfs/dbraw/zinc/89/74/58/346897458.db2.gz GOPZELCNBPYHKL-ZETCQYMHSA-N 0 2 165.196 0.661 10 30 ACEELN CCN(C(=O)CC#N)[C@H](C)C#N 598361309 346897470 /nfs/dbraw/zinc/89/74/70/346897470.db2.gz GOPZELCNBPYHKL-SSDOTTSWSA-N 0 2 165.196 0.661 10 30 ACEELN N#C[C@H](Sc1n[nH]c(=O)[nH]1)C1CC1 601080595 346921921 /nfs/dbraw/zinc/92/19/21/346921921.db2.gz FJCROTSBKGHETQ-YFKPBYRVSA-N 0 2 196.235 0.905 10 30 ACEELN COCc1cc(=O)n([C@@H](C)CC#N)[nH]1 601940967 346927256 /nfs/dbraw/zinc/92/72/56/346927256.db2.gz VDIUAPZXIUHNSE-ZETCQYMHSA-N 0 2 195.222 0.523 10 30 ACEELN COCc1cc(=O)n([C@H](C)CC#N)[nH]1 601940966 346927503 /nfs/dbraw/zinc/92/75/03/346927503.db2.gz VDIUAPZXIUHNSE-SSDOTTSWSA-N 0 2 195.222 0.523 10 30 ACEELN COCc1cc(=O)n(C[C@H](C)C#N)[nH]1 603920688 346960074 /nfs/dbraw/zinc/96/00/74/346960074.db2.gz CEDMFBNNWKEXHT-SSDOTTSWSA-N 0 2 195.222 0.381 10 30 ACEELN COCc1cc(=O)n(C[C@@H](C)C#N)[nH]1 603920689 346960251 /nfs/dbraw/zinc/96/02/51/346960251.db2.gz CEDMFBNNWKEXHT-ZETCQYMHSA-N 0 2 195.222 0.381 10 30 ACEELN C=C(C)Cn1[nH]c(COC)cc1=O 634604001 347419360 /nfs/dbraw/zinc/41/93/60/347419360.db2.gz RJFDIFKMQNIVLB-UHFFFAOYSA-N 0 2 182.223 0.797 10 30 ACEELN CC[C@@H](C#N)[N@@H+]1CC[C@H](C(=O)[O-])C1 62133341 351586001 /nfs/dbraw/zinc/58/60/01/351586001.db2.gz SSHCQBHETJXRNK-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN CC[C@@H](C#N)[N@H+]1CC[C@H](C(=O)[O-])C1 62133341 351586004 /nfs/dbraw/zinc/58/60/04/351586004.db2.gz SSHCQBHETJXRNK-YUMQZZPRSA-N 0 2 182.223 0.695 10 30 ACEELN Cc1ccc(C#N)[nH]c1=O 260612800 351886072 /nfs/dbraw/zinc/88/60/72/351886072.db2.gz RLIBWIBETIALEZ-UHFFFAOYSA-N 0 2 134.138 0.967 10 30 ACEELN N#Cc1ccc(N)c(=O)[nH]1 261188206 351890192 /nfs/dbraw/zinc/89/01/92/351890192.db2.gz MSQPSKIEXILZBQ-UHFFFAOYSA-N 0 2 135.126 0.241 10 30 ACEELN C#CCONc1ncnc(N)c1Cl 306158004 351903460 /nfs/dbraw/zinc/90/34/60/351903460.db2.gz CZGAPQUKXCVPCV-UHFFFAOYSA-N 0 2 198.613 0.689 10 30 ACEELN C#CCON=c1[nH]cnc(N)c1Cl 306158004 351903464 /nfs/dbraw/zinc/90/34/64/351903464.db2.gz CZGAPQUKXCVPCV-UHFFFAOYSA-N 0 2 198.613 0.689 10 30 ACEELN CC#CCSc1n[nH]c(=O)[nH]1 306282829 351915621 /nfs/dbraw/zinc/91/56/21/351915621.db2.gz HQAVCEHMMXYHGR-UHFFFAOYSA-N 0 2 169.209 0.626 10 30 ACEELN O=C1Nc2cc(O)ccc2/C1=N/O 306286983 351916485 /nfs/dbraw/zinc/91/64/85/351916485.db2.gz YEUFANULMOTKCE-UHFFFAOYSA-N 0 2 178.147 0.523 10 30 ACEELN C=CCSc1n[nH]c(=O)[nH]1 306483849 351935979 /nfs/dbraw/zinc/93/59/79/351935979.db2.gz PZAWPUYXLOZXFD-UHFFFAOYSA-N 0 2 157.198 0.788 10 30 ACEELN C[C@H](C=O)C(=O)C(F)(F)F 575451892 352216512 /nfs/dbraw/zinc/21/65/12/352216512.db2.gz TUWPMVFQBDLLBW-GSVOUGTGSA-N 0 2 154.087 0.953 10 30 ACEELN CC(=CO)C(=O)C(F)(F)F 575451892 352216513 /nfs/dbraw/zinc/21/65/13/352216513.db2.gz TUWPMVFQBDLLBW-GSVOUGTGSA-N 0 2 154.087 0.953 10 30 ACEELN Cc1nc(O)c(C#N)c(O)c1[N+](=O)[O-] 575434057 352202282 /nfs/dbraw/zinc/20/22/82/352202282.db2.gz DPXFGIGUDKCOPS-UHFFFAOYSA-N 0 2 195.134 0.581 10 30 ACEELN C[C@@H](C=O)C(=O)C(F)(F)F 575451893 352216248 /nfs/dbraw/zinc/21/62/48/352216248.db2.gz TUWPMVFQBDLLBW-VKHMYHEASA-N 0 2 154.087 0.953 10 30 ACEELN CC(=CO)C(=O)C(F)(F)F 575451893 352216252 /nfs/dbraw/zinc/21/62/52/352216252.db2.gz TUWPMVFQBDLLBW-VKHMYHEASA-N 0 2 154.087 0.953 10 30 ACEELN C=C1C[NH+](C/C=C/C(=O)[O-])C1 575460639 352243910 /nfs/dbraw/zinc/24/39/10/352243910.db2.gz QGSMJMFGIQKRCB-NSCUHMNNSA-N 0 2 153.181 0.499 10 30 ACEELN CC[C@H]([NH3+])C#Cc1c[nH+]cn1C 575465507 352263011 /nfs/dbraw/zinc/26/30/11/352263011.db2.gz SPBKXHSICSHVTO-QMMMGPOBSA-N 0 2 163.224 0.509 10 30 ACEELN CC[C@@H]([NH3+])C#Cc1c[nH+]cn1C 575465505 352263044 /nfs/dbraw/zinc/26/30/44/352263044.db2.gz SPBKXHSICSHVTO-MRVPVSSYSA-N 0 2 163.224 0.509 10 30 ACEELN N#C[C@@H]1CC[N@@H+](/C=C/C(=O)[O-])C1 575472144 352289349 /nfs/dbraw/zinc/28/93/49/352289349.db2.gz FPGRVJRNTYMXIO-XBBYQOBLSA-N 0 2 166.180 0.430 10 30 ACEELN N#C[C@@H]1CC[N@H+](/C=C/C(=O)[O-])C1 575472144 352289351 /nfs/dbraw/zinc/28/93/51/352289351.db2.gz FPGRVJRNTYMXIO-XBBYQOBLSA-N 0 2 166.180 0.430 10 30 ACEELN N#C[C@H]1CC[N@@H+](/C=C/C(=O)[O-])C1 575472143 352289636 /nfs/dbraw/zinc/28/96/36/352289636.db2.gz FPGRVJRNTYMXIO-NUOXCJHRSA-N 0 2 166.180 0.430 10 30 ACEELN N#C[C@H]1CC[N@H+](/C=C/C(=O)[O-])C1 575472143 352289637 /nfs/dbraw/zinc/28/96/37/352289637.db2.gz FPGRVJRNTYMXIO-NUOXCJHRSA-N 0 2 166.180 0.430 10 30 ACEELN N#CCC(=O)[C@@H]1CCCS1(=O)=O 575493165 352370904 /nfs/dbraw/zinc/37/09/04/352370904.db2.gz PICMPESNAXDLQA-ZETCQYMHSA-N 0 2 187.220 0.046 10 30 ACEELN N#CCC(=O)[C@H]1CCCS1(=O)=O 575493161 352371075 /nfs/dbraw/zinc/37/10/75/352371075.db2.gz PICMPESNAXDLQA-SSDOTTSWSA-N 0 2 187.220 0.046 10 30 ACEELN C=C[C@@H](C(=O)[O-])[NH+]1CC(=C)C1 575499806 352403896 /nfs/dbraw/zinc/40/38/96/352403896.db2.gz AZFPRKCQJAGZJC-ZETCQYMHSA-N 0 2 153.181 0.497 10 30 ACEELN C=C[C@H](C(=O)[O-])[NH+]1CC(=C)C1 575499798 352404034 /nfs/dbraw/zinc/40/40/34/352404034.db2.gz AZFPRKCQJAGZJC-SSDOTTSWSA-N 0 2 153.181 0.497 10 30 ACEELN C=C1C[NH+]([C@@H](C)C(=O)[O-])C1 575500748 352408063 /nfs/dbraw/zinc/40/80/63/352408063.db2.gz HVURXXHTMYOUFL-LURJTMIESA-N 0 2 141.170 0.331 10 30 ACEELN C=C1C[NH+]([C@H](C)C(=O)[O-])C1 575500749 352408346 /nfs/dbraw/zinc/40/83/46/352408346.db2.gz HVURXXHTMYOUFL-ZCFIWIBFSA-N 0 2 141.170 0.331 10 30 ACEELN CC(C)[C@@H]([NH3+])C#Cc1c[nH+]cn1C 575535193 352578524 /nfs/dbraw/zinc/57/85/24/352578524.db2.gz WVCVAAHTEDBHHF-JTQLQIEISA-N 0 2 177.251 0.755 10 30 ACEELN CC(C)[C@H]([NH3+])C#Cc1c[nH+]cn1C 575535200 352578720 /nfs/dbraw/zinc/57/87/20/352578720.db2.gz WVCVAAHTEDBHHF-SNVBAGLBSA-N 0 2 177.251 0.755 10 30 ACEELN C[C@H](C#N)[N@@H+]1C[C@H]2C[C@@]2(C(=O)[O-])C1 575567879 352713969 /nfs/dbraw/zinc/71/39/69/352713969.db2.gz CLILSRSRVRFFKR-ZXFLCMHBSA-N 0 2 180.207 0.305 10 30 ACEELN C[C@H](C#N)[N@H+]1C[C@H]2C[C@@]2(C(=O)[O-])C1 575567879 352713972 /nfs/dbraw/zinc/71/39/72/352713972.db2.gz CLILSRSRVRFFKR-ZXFLCMHBSA-N 0 2 180.207 0.305 10 30 ACEELN C[C@H](C#N)[N@@H+]1C[C@@H]2C[C@]2(C(=O)[O-])C1 575567874 352714072 /nfs/dbraw/zinc/71/40/72/352714072.db2.gz CLILSRSRVRFFKR-FJXKBIBVSA-N 0 2 180.207 0.305 10 30 ACEELN C[C@H](C#N)[N@H+]1C[C@@H]2C[C@]2(C(=O)[O-])C1 575567874 352714073 /nfs/dbraw/zinc/71/40/73/352714073.db2.gz CLILSRSRVRFFKR-FJXKBIBVSA-N 0 2 180.207 0.305 10 30 ACEELN N#C[C@@H]1CCC[N@@H+](/C=C/C(=O)[O-])C1 575573471 352741892 /nfs/dbraw/zinc/74/18/92/352741892.db2.gz WGNVZEAXYYXNNU-WGAJWPLOSA-N 0 2 180.207 0.820 10 30 ACEELN N#C[C@@H]1CCC[N@H+](/C=C/C(=O)[O-])C1 575573471 352741895 /nfs/dbraw/zinc/74/18/95/352741895.db2.gz WGNVZEAXYYXNNU-WGAJWPLOSA-N 0 2 180.207 0.820 10 30 ACEELN N#C[C@H]1CCC[N@@H+](/C=C/C(=O)[O-])C1 575573470 352741922 /nfs/dbraw/zinc/74/19/22/352741922.db2.gz WGNVZEAXYYXNNU-RYEJSQLPSA-N 0 2 180.207 0.820 10 30 ACEELN N#C[C@H]1CCC[N@H+](/C=C/C(=O)[O-])C1 575573470 352741924 /nfs/dbraw/zinc/74/19/24/352741924.db2.gz WGNVZEAXYYXNNU-RYEJSQLPSA-N 0 2 180.207 0.820 10 30 ACEELN C#CCONc1nc(F)ncc1C 575598366 352861495 /nfs/dbraw/zinc/86/14/95/352861495.db2.gz QAIGURWYDNLGRS-UHFFFAOYSA-N 0 2 181.170 0.901 10 30 ACEELN C#CCONc1cc(F)nc(F)n1 575599199 352861905 /nfs/dbraw/zinc/86/19/05/352861905.db2.gz BCZSPKKBFLHEAC-UHFFFAOYSA-N 0 2 185.133 0.732 10 30 ACEELN C#CCONc1cc(C)nc(F)n1 575600273 352863451 /nfs/dbraw/zinc/86/34/51/352863451.db2.gz YOLKQINQAWUOEC-UHFFFAOYSA-N 0 2 181.170 0.901 10 30 ACEELN N#CCc1ccc(N)c([N+](=O)[O-])c1O 575718841 352898672 /nfs/dbraw/zinc/89/86/72/352898672.db2.gz LNMPNXBEXQEVRV-UHFFFAOYSA-N 0 2 193.162 0.949 10 30 ACEELN N#CCc1cc(N)cc(O)c1[N+](=O)[O-] 575718980 352899342 /nfs/dbraw/zinc/89/93/42/352899342.db2.gz MCOGRDZIXMXVRB-UHFFFAOYSA-N 0 2 193.162 0.949 10 30 ACEELN N#CCc1c(N)ccc([N+](=O)[O-])c1O 575719159 352899478 /nfs/dbraw/zinc/89/94/78/352899478.db2.gz PEDQXCPLPHGFGY-UHFFFAOYSA-N 0 2 193.162 0.949 10 30 ACEELN N#C[C@H]1C(=O)NC(=O)NC12CCCC2 584640138 352908981 /nfs/dbraw/zinc/90/89/81/352908981.db2.gz DUKDAUJVZWZZMW-LURJTMIESA-N 0 2 193.206 0.278 10 30 ACEELN N#C[C@@H]1C(=O)NC(=O)NC12CCCC2 584640140 352908994 /nfs/dbraw/zinc/90/89/94/352908994.db2.gz DUKDAUJVZWZZMW-ZCFIWIBFSA-N 0 2 193.206 0.278 10 30 ACEELN CC#CCNC(=O)C(F)(F)F 160652377 371670093 /nfs/dbraw/zinc/67/00/93/371670093.db2.gz DBFOBBHMHNVCDG-UHFFFAOYSA-N 0 2 165.114 0.688 10 30 ACEELN CC(=O)C1C(=O)[C@H](C)N(C)C1=O 238470697 371729172 /nfs/dbraw/zinc/72/91/72/371729172.db2.gz FYGNKAPFOLLGTM-BYPYZUCNSA-N 0 2 169.180 0.248 10 30 ACEELN C#CCONc1cncc(F)n1 575460552 410057808 /nfs/dbraw/zinc/05/78/08/410057808.db2.gz FQWQDQVEVYRFLL-UHFFFAOYSA-N 0 2 167.143 0.592 10 30 ACEELN CC[C@@H]1[C@H](C#N)C(=O)N(C)C(=O)N1C 75597910 572878991 /nfs/dbraw/zinc/87/89/91/572878991.db2.gz UBYXBQNEEDRUSC-NKWVEPMBSA-N 0 2 195.222 0.429 10 30 ACEELN CC[C@@H]1C(C#N)C(=O)N(C)C(=O)N1C 75597910 572878996 /nfs/dbraw/zinc/87/89/96/572878996.db2.gz UBYXBQNEEDRUSC-NKWVEPMBSA-N 0 2 195.222 0.429 10 30 ACEELN N#Cc1cc(=O)c(S)c[nH]1 306552917 573166785 /nfs/dbraw/zinc/16/67/85/573166785.db2.gz BAVUGDPRRWUSPF-UHFFFAOYSA-N 0 2 152.178 0.948 10 30 ACEELN CC[N@@H+]1CC[C@@H](C#CC=O)C1 258238161 573184152 /nfs/dbraw/zinc/18/41/52/573184152.db2.gz PUYUYYLVKDNNKU-SECBINFHSA-N 0 2 151.209 0.531 10 30 ACEELN CNC(=O)O/N=C(C)/C(Cl)=N/O 238300467 573184505 /nfs/dbraw/zinc/18/45/05/573184505.db2.gz CZJWUHGWSCAQOW-MBYBCJJBSA-N 0 2 193.590 0.745 10 30 ACEELN C=CCc1c(O)[nH]c(=S)n(C)c1=O 238324402 573237641 /nfs/dbraw/zinc/23/76/41/573237641.db2.gz KMEDMFPMNBENOG-RXMQYKEDSA-N 0 2 198.247 0.052 10 30 ACEELN C=CCc1c(O)n(C)c(=S)[nH]c1=O 238324402 573237646 /nfs/dbraw/zinc/23/76/46/573237646.db2.gz KMEDMFPMNBENOG-RXMQYKEDSA-N 0 2 198.247 0.052 10 30 ACEELN C#CCC(=O)NOCC(F)(F)F 236135556 573303165 /nfs/dbraw/zinc/30/31/65/573303165.db2.gz FPXPOMIJHNTDMJ-UHFFFAOYSA-N 0 2 181.113 0.620 10 30 ACEELN CNC(=S)C1=C(O)CCC1=O 238358462 573334650 /nfs/dbraw/zinc/33/46/50/573334650.db2.gz UOFFUWYZPSOUQR-UHFFFAOYSA-N 0 2 171.221 0.708 10 30 ACEELN CC(C)N1C[C@H](C#N)C(=O)[C@@H]1C 107075099 573338184 /nfs/dbraw/zinc/33/81/84/573338184.db2.gz LRCRNMGZWHIBGQ-YUMQZZPRSA-N 0 2 166.224 0.808 10 30 ACEELN CC(C)N1CC(C#N)C(=O)[C@@H]1C 107075099 573338190 /nfs/dbraw/zinc/33/81/90/573338190.db2.gz LRCRNMGZWHIBGQ-YUMQZZPRSA-N 0 2 166.224 0.808 10 30 ACEELN CCOC(=O)N1CC(C#N)C(=O)[C@H]1C 107075217 573342416 /nfs/dbraw/zinc/34/24/16/573342416.db2.gz GFBGSWVCYQRHJU-RNFRBKRXSA-N 0 2 196.206 0.556 10 30 ACEELN CCOC(=O)N1C[C@@H](C#N)C(=O)[C@H]1C 107075217 573342419 /nfs/dbraw/zinc/34/24/19/573342419.db2.gz GFBGSWVCYQRHJU-RNFRBKRXSA-N 0 2 196.206 0.556 10 30 ACEELN C=CCC1=C(O)[C@@H](O)CC1=O 214752348 573348089 /nfs/dbraw/zinc/34/80/89/573348089.db2.gz JMBOVSVIAZFKCL-FSPLSTOPSA-N 0 2 154.165 0.082 10 30 ACEELN COC(=O)N1CCC(C#N)C1=O 107121504 573361645 /nfs/dbraw/zinc/36/16/45/573361645.db2.gz FDWXQRVLBKBSEL-RXMQYKEDSA-N 0 2 168.152 0.125 10 30 ACEELN N#Cc1nc2cccc(C(N)=O)c2[nH]1 306629228 573378758 /nfs/dbraw/zinc/37/87/58/573378758.db2.gz JUYVBNHYXGEZBG-UHFFFAOYSA-N 0 2 186.174 0.533 10 30 ACEELN C[C@@H]1[C@H](C#N)C(=O)CN1C 107217489 573412834 /nfs/dbraw/zinc/41/28/34/573412834.db2.gz SYHYLGBLBBTCCP-RITPCOANSA-N 0 2 138.170 0.029 10 30 ACEELN N[NH+]=CNc1cc(N)cc(C(=O)[O-])c1 118690023 573420470 /nfs/dbraw/zinc/42/04/70/573420470.db2.gz ZXXXHPFBORVTEU-UHFFFAOYSA-N 0 2 194.194 0.281 10 30 ACEELN C[C@@H]1[C@@H](C#N)C(=O)C(C)(C)N1C 107221890 573420879 /nfs/dbraw/zinc/42/08/79/573420879.db2.gz GBXJHZAGHXXCIO-RNFRBKRXSA-N 0 2 166.224 0.808 10 30 ACEELN C[C@@H]1C(C#N)C(=O)C(C)(C)N1C 107221890 573420886 /nfs/dbraw/zinc/42/08/86/573420886.db2.gz GBXJHZAGHXXCIO-RNFRBKRXSA-N 0 2 166.224 0.808 10 30 ACEELN C[C@@H]1[C@H](C#N)C(=O)C(C)(C)N1C 107221884 573424037 /nfs/dbraw/zinc/42/40/37/573424037.db2.gz GBXJHZAGHXXCIO-RQJHMYQMSA-N 0 2 166.224 0.808 10 30 ACEELN C[C@@H]1C(C#N)C(=O)C(C)(C)N1C 107221884 573424039 /nfs/dbraw/zinc/42/40/39/573424039.db2.gz GBXJHZAGHXXCIO-RQJHMYQMSA-N 0 2 166.224 0.808 10 30 ACEELN C[C@@H]1[C@H](C#N)C(=O)CN1C1CC1 107221349 573424262 /nfs/dbraw/zinc/42/42/62/573424262.db2.gz PQEUZXDWFREZKJ-SVRRBLITSA-N 0 2 164.208 0.562 10 30 ACEELN SC12OCC(CO1)CO2 259449160 573434378 /nfs/dbraw/zinc/43/43/78/573434378.db2.gz KIVZXHOTERCMNO-UHFFFAOYSA-N 0 2 148.183 0.221 10 30 ACEELN CC(C)[C@@](C)(C#N)NC(=O)CC#N 83340408 573473590 /nfs/dbraw/zinc/47/35/90/573473590.db2.gz AUBKRDTVDUFIPU-SECBINFHSA-N 0 2 179.223 0.955 10 30 ACEELN Cc1noc(-c2nc(C)c(C#N)[nH]2)n1 259462983 573473250 /nfs/dbraw/zinc/47/32/50/573473250.db2.gz LZJYFXXLEPQZBB-UHFFFAOYSA-N 0 2 189.178 0.948 10 30 ACEELN N#CCc1cc(=O)[nH]o1 107282915 573474633 /nfs/dbraw/zinc/47/46/33/573474633.db2.gz LFMKXIBAFBUMSI-UHFFFAOYSA-N 0 2 124.099 0.034 10 30 ACEELN C=CCOCCn1c[nH+]c(C(=O)[O-])c1 308594504 573475058 /nfs/dbraw/zinc/47/50/58/573475058.db2.gz QZPMDSXXPFLEGH-UHFFFAOYSA-N 0 2 196.206 0.784 10 30 ACEELN S=c1[nH]nc(CS)o1 259107054 573491004 /nfs/dbraw/zinc/49/10/04/573491004.db2.gz FYSPHIIHVSGFLK-UHFFFAOYSA-N 0 2 148.212 0.788 10 30 ACEELN N#CC[N@H+]1CCC[C@@H]1CCC(=O)[O-] 308401649 573576957 /nfs/dbraw/zinc/57/69/57/573576957.db2.gz ITJYDZNBWGLNBP-MRVPVSSYSA-N 0 2 182.223 0.839 10 30 ACEELN N#CC[N@@H+]1CCC[C@@H]1CCC(=O)[O-] 308401649 573576961 /nfs/dbraw/zinc/57/69/61/573576961.db2.gz ITJYDZNBWGLNBP-MRVPVSSYSA-N 0 2 182.223 0.839 10 30 ACEELN CC(=O)/C(=N/O)c1ccncc1 142820634 573622733 /nfs/dbraw/zinc/62/27/33/573622733.db2.gz FVSYUWGGSGJDEB-NTMALXAHSA-N 0 2 164.164 0.849 10 30 ACEELN N#Cc1cc(O)c2oc(N)nc2c1 259531212 573622784 /nfs/dbraw/zinc/62/27/84/573622784.db2.gz ADOLXASNYRXVDQ-UHFFFAOYSA-N 0 2 175.147 0.987 10 30 ACEELN N#Cc1cc(=O)c(F)c[nH]1 307112121 573655587 /nfs/dbraw/zinc/65/55/87/573655587.db2.gz PKHPKKDXMZVTHO-UHFFFAOYSA-N 0 2 138.101 0.798 10 30 ACEELN COC(=O)C1=C(O)[C@@H](C#N)CC1 108286377 573731361 /nfs/dbraw/zinc/73/13/61/573731361.db2.gz PEYMFVAIUVVZFN-RITPCOANSA-N 0 2 167.164 0.278 10 30 ACEELN COC(=O)C1=C(O)[C@H](C#N)CC1 108286384 573731377 /nfs/dbraw/zinc/73/13/77/573731377.db2.gz PEYMFVAIUVVZFN-WDSKDSINSA-N 0 2 167.164 0.278 10 30 ACEELN CC(=O)CC(C#N)C(C)=O 238112494 573781939 /nfs/dbraw/zinc/78/19/39/573781939.db2.gz JGVGCDPDHBSYCL-ZETCQYMHSA-N 0 2 139.154 0.694 10 30 ACEELN N#CC1(c2n[nH]c(=S)o2)COC1 259205865 573831579 /nfs/dbraw/zinc/83/15/79/573831579.db2.gz NOAFGUAUSJZHOG-UHFFFAOYSA-N 0 2 183.192 0.150 10 30 ACEELN N#CC[N@H+]1CC[C@@H](CC(=O)[O-])C1 84380580 573866675 /nfs/dbraw/zinc/86/66/75/573866675.db2.gz WFEXYACLTDTTBB-ZETCQYMHSA-N 0 2 168.196 0.307 10 30 ACEELN N#CC[N@@H+]1CC[C@@H](CC(=O)[O-])C1 84380580 573866682 /nfs/dbraw/zinc/86/66/82/573866682.db2.gz WFEXYACLTDTTBB-ZETCQYMHSA-N 0 2 168.196 0.307 10 30 ACEELN C[C@@]1(C(=O)C(C#N)C#N)CCCO1 123031279 573899019 /nfs/dbraw/zinc/89/90/19/573899019.db2.gz UEUPJLKRSANACW-VIFPVBQESA-N 0 2 178.191 0.788 10 30 ACEELN C[C@]1(C(=O)C(C#N)C#N)CCCO1 123031072 573899157 /nfs/dbraw/zinc/89/91/57/573899157.db2.gz UEUPJLKRSANACW-SECBINFHSA-N 0 2 178.191 0.788 10 30 ACEELN CC1(C)S[C@@H](C=O)[NH2+][C@@H]1C(=O)[O-] 238194861 573907236 /nfs/dbraw/zinc/90/72/36/573907236.db2.gz ZWIDNKPIDJFBEN-CRCLSJGQSA-N 0 2 189.236 0.080 10 30 ACEELN CC1(C)C(C#N)C(=O)NC[C@@H]1C#N 238198438 573926503 /nfs/dbraw/zinc/92/65/03/573926503.db2.gz XDEBJJNJSBYTHV-NKWVEPMBSA-N 0 2 177.207 0.422 10 30 ACEELN CC1(C)[C@@H](C#N)CNC(=O)[C@H]1C#N 238198438 573926508 /nfs/dbraw/zinc/92/65/08/573926508.db2.gz XDEBJJNJSBYTHV-NKWVEPMBSA-N 0 2 177.207 0.422 10 30 ACEELN CC1=C(O)C(N)=C(C(C)C)C(=O)C1=O 238224676 573984934 /nfs/dbraw/zinc/98/49/34/573984934.db2.gz PJYZXRNMFQPLRZ-UHFFFAOYSA-N 0 2 195.218 0.839 10 30 ACEELN Cc1[nH+]ccc(C([O-])=CC=O)c1N 104472341 573995521 /nfs/dbraw/zinc/99/55/21/573995521.db2.gz AREJQFJMSPXFMF-UHFFFAOYSA-N 0 2 178.191 0.744 10 30 ACEELN Cc1nccc(C(O)=CC=O)c1N 104472341 573995523 /nfs/dbraw/zinc/99/55/23/573995523.db2.gz AREJQFJMSPXFMF-UHFFFAOYSA-N 0 2 178.191 0.744 10 30 ACEELN N#CCc1cc([C@H]([NH3+])C[NH3+])cs1 104506145 574020975 /nfs/dbraw/zinc/02/09/75/574020975.db2.gz GVXUBSIYZLQRJZ-MRVPVSSYSA-N 0 2 181.264 0.773 10 30 ACEELN CC(=NO)c1csnn1 327877089 519351859 /nfs/dbraw/zinc/35/18/59/519351859.db2.gz LBAQFVBWRUIGPQ-UHFFFAOYSA-N 0 2 143.171 0.736 10 30 ACEELN C[C@H](C#N)NC(=O)C(F)C(F)(F)F 306450015 630109723 /nfs/dbraw/zinc/10/97/23/630109723.db2.gz BMBGXTXFHJXGDY-QWWZWVQMSA-N 0 2 198.119 0.915 10 30 ACEELN C[C@H](C#N)NC(=O)[C@@H](F)C(F)(F)F 306450015 630109739 /nfs/dbraw/zinc/10/97/39/630109739.db2.gz BMBGXTXFHJXGDY-QWWZWVQMSA-N 0 2 198.119 0.915 10 30 ACEELN C[C@H](C#N)NC(=O)C(F)C(F)(F)F 306450014 630111252 /nfs/dbraw/zinc/11/12/52/630111252.db2.gz BMBGXTXFHJXGDY-DMTCNVIQSA-N 0 2 198.119 0.915 10 30 ACEELN C[C@H](C#N)NC(=O)[C@H](F)C(F)(F)F 306450014 630111255 /nfs/dbraw/zinc/11/12/55/630111255.db2.gz BMBGXTXFHJXGDY-DMTCNVIQSA-N 0 2 198.119 0.915 10 30 ACEELN CN1C(=O)C(=NO)c2ccccc21 252637650 524033716 /nfs/dbraw/zinc/03/37/16/524033716.db2.gz XVDVCPOWCPQHNC-UHFFFAOYSA-N 0 2 176.175 0.841 10 30 ACEELN CC[C@@H](C)c1[nH]c(O)c(C(C)=O)c1O 96321487 631164316 /nfs/dbraw/zinc/16/43/16/631164316.db2.gz MUEHIVGVGRFSSL-SVGQVSJJSA-N 0 2 197.234 0.932 10 30 biogenic ACEELN CC[C@@H](C)c1[nH]c(O)c(C(C)=O)c1O 96321489 631164617 /nfs/dbraw/zinc/16/46/17/631164617.db2.gz MUEHIVGVGRFSSL-XRGYYRRGSA-N 0 2 197.234 0.932 10 30 biogenic ACEELN CC[C@H](C)c1[nH]c(O)c(C(C)=O)c1O 96321488 631164837 /nfs/dbraw/zinc/16/48/37/631164837.db2.gz MUEHIVGVGRFSSL-YLWLKBPMSA-N 0 2 197.234 0.932 10 30 biogenic ACEELN C#CCONC(=O)C1(CF)CCC1 1328592562 1224440171 /nfs/dbraw/zinc/44/01/71/1224440171.db2.gz VQQGQQVFMHIUII-UHFFFAOYSA-N 0 2 185.198 0.807 10 30 ACEELN C=CCONC(=O)C1=COCCO1 1468107345 1224478179 /nfs/dbraw/zinc/47/81/79/1224478179.db2.gz JMYKHNWNUATOGA-UHFFFAOYSA-N 0 2 185.179 0.108 10 30 ACEELN Cc1n[nH]c(NC(=O)[C@@H]2C[C@@H]2C#N)n1 1610939554 1224500106 /nfs/dbraw/zinc/50/01/06/1224500106.db2.gz HACVKOQFXZFGHP-PHDIDXHHSA-N 0 2 191.194 0.211 10 30 ACEELN CCOCCC#CC(=O)OC 685954796 537848270 /nfs/dbraw/zinc/84/82/70/537848270.db2.gz WQDMHEUKZJAZCA-UHFFFAOYSA-N 0 2 156.181 0.589 10 30 ACEELN COCCOCCC#CC(=O)OC 685954760 537849382 /nfs/dbraw/zinc/84/93/82/537849382.db2.gz VRGPEHZZRZGJMM-UHFFFAOYSA-N 0 2 186.207 0.216 10 30 ACEELN CCOCCC#CC(=O)OCC 685954680 537850099 /nfs/dbraw/zinc/85/00/99/537850099.db2.gz YKCLNJDQAWCWJD-UHFFFAOYSA-N 0 2 170.208 0.980 10 30 ACEELN C=C1CC[N@@H+](CC(F)(F)C(=O)[O-])C1 685956779 537854732 /nfs/dbraw/zinc/85/47/32/537854732.db2.gz FUZSYTPBBLYXKI-UHFFFAOYSA-N 0 2 191.177 0.968 10 30 ACEELN C=C1CC[N@H+](CC(F)(F)C(=O)[O-])C1 685956779 537854739 /nfs/dbraw/zinc/85/47/39/537854739.db2.gz FUZSYTPBBLYXKI-UHFFFAOYSA-N 0 2 191.177 0.968 10 30 ACEELN C#CCC[N@@H+](C)CC(F)(F)C(=O)[O-] 685956538 537854764 /nfs/dbraw/zinc/85/47/64/537854764.db2.gz CIYKOMWNHROXAD-UHFFFAOYSA-N 0 2 191.177 0.661 10 30 ACEELN C#CCC[N@H+](C)CC(F)(F)C(=O)[O-] 685956538 537854771 /nfs/dbraw/zinc/85/47/71/537854771.db2.gz CIYKOMWNHROXAD-UHFFFAOYSA-N 0 2 191.177 0.661 10 30 ACEELN C#C[C@@H](CC)[NH2+]CC(F)(F)C(=O)[O-] 685957779 537856005 /nfs/dbraw/zinc/85/60/05/537856005.db2.gz FVTDTRJGBZYABF-LURJTMIESA-N 0 2 191.177 0.708 10 30 ACEELN C#C[C@H](CC)[NH2+]CC(F)(F)C(=O)[O-] 685957780 537857697 /nfs/dbraw/zinc/85/76/97/537857697.db2.gz FVTDTRJGBZYABF-ZCFIWIBFSA-N 0 2 191.177 0.708 10 30 ACEELN C#C[C@@H](C)[NH2+]CC(F)(F)C(=O)[O-] 685957956 537859213 /nfs/dbraw/zinc/85/92/13/537859213.db2.gz MIUCRFDBMGEGTM-RXMQYKEDSA-N 0 2 177.150 0.318 10 30 ACEELN C=CC[NH2+]CC(F)(F)C(=O)[O-] 685958164 537859471 /nfs/dbraw/zinc/85/94/71/537859471.db2.gz RGJZBNHTTYIPBN-UHFFFAOYSA-N 0 2 165.139 0.482 10 30 ACEELN C#C[C@H](C)[NH2+]CC(F)(F)C(=O)[O-] 685957957 537860257 /nfs/dbraw/zinc/86/02/57/537860257.db2.gz MIUCRFDBMGEGTM-YFKPBYRVSA-N 0 2 177.150 0.318 10 30 ACEELN C=C[C@H](C)[NH2+]CC(F)(F)C(=O)[O-] 685958412 537860518 /nfs/dbraw/zinc/86/05/18/537860518.db2.gz YPPDDJTXMZTNSA-YFKPBYRVSA-N 0 2 179.166 0.870 10 30 ACEELN C#CC(C)(C)[NH2+]CC(F)(F)C(=O)[O-] 685958389 537860884 /nfs/dbraw/zinc/86/08/84/537860884.db2.gz XVVPYCWHXDOTEM-UHFFFAOYSA-N 0 2 191.177 0.708 10 30 ACEELN C=C(C)C[NH2+]CC(F)(F)C(=O)[O-] 685958406 537860936 /nfs/dbraw/zinc/86/09/36/537860936.db2.gz YKIPBHDSTOVECV-UHFFFAOYSA-N 0 2 179.166 0.872 10 30 ACEELN CC#CC[NH2+]CC(F)(F)C(=O)[O-] 685958296 537860997 /nfs/dbraw/zinc/86/09/97/537860997.db2.gz WWRJBTQKWNPWKO-UHFFFAOYSA-N 0 2 177.150 0.319 10 30 ACEELN C=C[C@@H](C)[NH2+]CC(F)(F)C(=O)[O-] 685958411 537861399 /nfs/dbraw/zinc/86/13/99/537861399.db2.gz YPPDDJTXMZTNSA-RXMQYKEDSA-N 0 2 179.166 0.870 10 30 ACEELN C=CC[C@H](CO)N=c1[nH]nc(C)s1 379377099 538369977 /nfs/dbraw/zinc/36/99/77/538369977.db2.gz WFUAYGUSRPHKEG-SSDOTTSWSA-N 0 2 199.279 0.617 10 30 ACEELN C=CC[C@@H](CO)N=c1[nH]nc(C)s1 379377100 538370422 /nfs/dbraw/zinc/37/04/22/538370422.db2.gz WFUAYGUSRPHKEG-ZETCQYMHSA-N 0 2 199.279 0.617 10 30 ACEELN Nc1ccc(C=NO)c([N+](=O)[O-])c1 687807619 571909648 /nfs/dbraw/zinc/90/96/48/571909648.db2.gz GEXSYMYVUXRCKI-UHFFFAOYSA-N 0 2 181.151 0.985 10 30 ACEELN C#CC[C@H](Nc1cccc[nH+]1)C(=O)[O-] 687696331 571992897 /nfs/dbraw/zinc/99/28/97/571992897.db2.gz ADXPMHNYSMKEAX-QMMMGPOBSA-N 0 2 190.202 0.970 10 30 ACEELN C#CC[C@@H](Nc1cccc[nH+]1)C(=O)[O-] 687696330 571992992 /nfs/dbraw/zinc/99/29/92/571992992.db2.gz ADXPMHNYSMKEAX-MRVPVSSYSA-N 0 2 190.202 0.970 10 30 ACEELN CC[C@]1(C)C(=O)NC(=O)[C@]1(C)C#N 238302930 573170735 /nfs/dbraw/zinc/17/07/35/573170735.db2.gz FHCFTZCRCXUGLF-BDAKNGLRSA-N 0 2 180.207 0.589 10 30 ACEELN C#CCON=c1nc(C)[nH]s1 306432495 572635382 /nfs/dbraw/zinc/63/53/82/572635382.db2.gz SYZRIGWOTWJWMV-UHFFFAOYSA-N 0 2 169.209 0.823 10 30 ACEELN CCC[C@H](C#N)C(=O)[C@@H]1COCCO1 86314400 572914013 /nfs/dbraw/zinc/91/40/13/572914013.db2.gz IMIIQQBKSOWNRU-BDAKNGLRSA-N 0 2 197.234 0.911 10 30 ACEELN CCC[C@@H](C#N)C(=O)[C@@H]1COCCO1 86314399 572914106 /nfs/dbraw/zinc/91/41/06/572914106.db2.gz IMIIQQBKSOWNRU-IUCAKERBSA-N 0 2 197.234 0.911 10 30 ACEELN C[C@@H]1C(=O)CC[C@H](C#N)C1=O 196584306 572979626 /nfs/dbraw/zinc/97/96/26/572979626.db2.gz NUGWFPBOBBZVCW-PHDIDXHHSA-N 0 2 151.165 0.694 10 30 ACEELN C[C@@H]1C(=O)CC[C@@H](C#N)C1=O 196584330 572979631 /nfs/dbraw/zinc/97/96/31/572979631.db2.gz NUGWFPBOBBZVCW-RITPCOANSA-N 0 2 151.165 0.694 10 30 ACEELN C[C@H]1C(=O)CC[C@H](C#N)C1=O 196584316 572979651 /nfs/dbraw/zinc/97/96/51/572979651.db2.gz NUGWFPBOBBZVCW-NTSWFWBYSA-N 0 2 151.165 0.694 10 30 ACEELN C[C@H]1C(=O)CC[C@@H](C#N)C1=O 196584340 572979675 /nfs/dbraw/zinc/97/96/75/572979675.db2.gz NUGWFPBOBBZVCW-WDSKDSINSA-N 0 2 151.165 0.694 10 30 ACEELN CC(C)=NOC(N)=S 104637253 573105862 /nfs/dbraw/zinc/10/58/62/573105862.db2.gz ZPUUMTGHQRUVGI-UHFFFAOYSA-N 0 2 132.188 0.642 10 30 ACEELN C[C@@H]1CC(=O)C(O)=C1O 90378601 573189466 /nfs/dbraw/zinc/18/94/66/573189466.db2.gz JVDYMIODNJPGIB-GSVOUGTGSA-N 0 2 128.127 0.923 10 30 ACEELN CC[C@@]1(C)C(=O)NC(=O)[C@H]1C#N 238308388 573218428 /nfs/dbraw/zinc/21/84/28/573218428.db2.gz QHHCYHPZKIFYDX-SVGQVSJJSA-N 0 2 166.180 0.199 10 30 ACEELN Cc1nc(=O)c2snc(C#N)c2[nH]1 259382055 573220798 /nfs/dbraw/zinc/22/07/98/573220798.db2.gz IISOWIBKGUABRY-UHFFFAOYSA-N 0 2 192.203 0.972 10 30 ACEELN C=C(C[NH+]1CCC(=O)CC1)C(=O)[O-] 69907666 573227905 /nfs/dbraw/zinc/22/79/05/573227905.db2.gz SJWOZJGKYPSKHI-UHFFFAOYSA-N 0 2 183.207 0.292 10 30 ACEELN C=CCc1c(O)[nH]c(=S)n(C)c1=O 238324413 573238852 /nfs/dbraw/zinc/23/88/52/573238852.db2.gz KMEDMFPMNBENOG-YFKPBYRVSA-N 0 2 198.247 0.052 10 30 ACEELN C=CCc1c(O)n(C)c(=S)[nH]c1=O 238324413 573238860 /nfs/dbraw/zinc/23/88/60/573238860.db2.gz KMEDMFPMNBENOG-YFKPBYRVSA-N 0 2 198.247 0.052 10 30 ACEELN CC[C@@H](C)C(=O)C(C#N)=C(O)CO 308321444 573243818 /nfs/dbraw/zinc/24/38/18/573243818.db2.gz YVNXVRALVHWMLL-RNFRBKRXSA-N 0 2 183.207 0.303 10 30 ACEELN CNC(N)=NC(=O)c1ccccc1O 238317434 573249239 /nfs/dbraw/zinc/24/92/39/573249239.db2.gz MTLLBKJUWFWDBO-UHFFFAOYSA-N 0 2 193.206 0.067 10 30 ACEELN N#Cc1n[nH]c2c(Cl)ncnc12 259391539 573249393 /nfs/dbraw/zinc/24/93/93/573249393.db2.gz IYNYQIZKFXPEIZ-UHFFFAOYSA-N 0 2 179.570 0.878 10 30 ACEELN N#Cc1ncc([N+](=O)[O-])cc1O 306598895 573255617 /nfs/dbraw/zinc/25/56/17/573255617.db2.gz GSPGNQICRZDXMK-UHFFFAOYSA-N 0 2 165.108 0.567 10 30 ACEELN N#CCC[NH2+]Cc1c[nH]nc1C(=O)[O-] 308537977 573283705 /nfs/dbraw/zinc/28/37/05/573283705.db2.gz LWJMGDHZXAFQMP-UHFFFAOYSA-N 0 2 194.194 0.111 10 30 ACEELN N#Cc1ccc(S)c(=O)[nH]1 306892585 573296617 /nfs/dbraw/zinc/29/66/17/573296617.db2.gz HGVLKAMLUJJPJO-UHFFFAOYSA-N 0 2 152.178 0.948 10 30 ACEELN N#Cc1c[nH]cc(S)c1=O 307033716 573296965 /nfs/dbraw/zinc/29/69/65/573296965.db2.gz UEZSYWAYHMICNC-UHFFFAOYSA-N 0 2 152.178 0.948 10 30 ACEELN CCOC(=O)N1CC(C#N)C(=O)[C@H]1C 107075214 573339010 /nfs/dbraw/zinc/33/90/10/573339010.db2.gz GFBGSWVCYQRHJU-RQJHMYQMSA-N 0 2 196.206 0.556 10 30 ACEELN CCOC(=O)N1C[C@H](C#N)C(=O)[C@H]1C 107075214 573339014 /nfs/dbraw/zinc/33/90/14/573339014.db2.gz GFBGSWVCYQRHJU-RQJHMYQMSA-N 0 2 196.206 0.556 10 30 ACEELN CC(C)N1C[C@@H](C#N)C(=O)[C@@H]1C 107075090 573339032 /nfs/dbraw/zinc/33/90/32/573339032.db2.gz LRCRNMGZWHIBGQ-JGVFFNPUSA-N 0 2 166.224 0.808 10 30 ACEELN CC(C)N1CC(C#N)C(=O)[C@@H]1C 107075090 573339035 /nfs/dbraw/zinc/33/90/35/573339035.db2.gz LRCRNMGZWHIBGQ-JGVFFNPUSA-N 0 2 166.224 0.808 10 30 ACEELN O=CC#CC[C@H]1CCCS1(=O)=O 258290304 573343420 /nfs/dbraw/zinc/34/34/20/573343420.db2.gz TXKBQZCQYRYALU-QMMMGPOBSA-N 0 2 186.232 0.156 10 30 ACEELN O=CC#CC[C@@H]1CCCS1(=O)=O 258290300 573344865 /nfs/dbraw/zinc/34/48/65/573344865.db2.gz TXKBQZCQYRYALU-MRVPVSSYSA-N 0 2 186.232 0.156 10 30 ACEELN O=C1CCCC2=[NH+]C=C([O-])C12 107117152 573350768 /nfs/dbraw/zinc/35/07/68/573350768.db2.gz WBNLZNQDRXOHHX-UHFFFAOYSA-N 0 2 151.165 0.166 10 30 ACEELN O=C1CCCC2=NC=C(O)C12 107117152 573350777 /nfs/dbraw/zinc/35/07/77/573350777.db2.gz WBNLZNQDRXOHHX-UHFFFAOYSA-N 0 2 151.165 0.166 10 30 ACEELN O=[N+]([O-])c1cc(C=NO)cc(O)c1O 308362240 573353664 /nfs/dbraw/zinc/35/36/64/573353664.db2.gz HJFJEIWJTUESEW-UHFFFAOYSA-N 0 2 198.134 0.814 10 30 ACEELN CCc1[nH]nc(C#N)c1O 259610229 573374829 /nfs/dbraw/zinc/37/48/29/573374829.db2.gz DUJCLGDGGWYANW-UHFFFAOYSA-N 0 2 137.142 0.549 10 30 ACEELN C#CCONc1cc(OCC)ncn1 308574429 573404408 /nfs/dbraw/zinc/40/44/08/573404408.db2.gz LXOIFDOTSJTXQZ-UHFFFAOYSA-N 0 2 193.206 0.852 10 30 ACEELN C[C@H]1[C@H](C#N)C(=O)CN1C 107217494 573407926 /nfs/dbraw/zinc/40/79/26/573407926.db2.gz SYHYLGBLBBTCCP-WDSKDSINSA-N 0 2 138.170 0.029 10 30 ACEELN N/N=C/c1cc([N+](=O)[O-])ccc1O 118626620 573416308 /nfs/dbraw/zinc/41/63/08/573416308.db2.gz UFHMSBIPLZSWJA-RUDMXATFSA-N 0 2 181.151 0.593 10 30 ACEELN C[C@H]1[C@@H](C#N)C(=O)CN1C1CC1 107221356 573423128 /nfs/dbraw/zinc/42/31/28/573423128.db2.gz PQEUZXDWFREZKJ-POYBYMJQSA-N 0 2 164.208 0.562 10 30 ACEELN C[C@H]1[C@H](C#N)C(=O)CN1C1CC1 107221352 573423387 /nfs/dbraw/zinc/42/33/87/573423387.db2.gz PQEUZXDWFREZKJ-XPUUQOCRSA-N 0 2 164.208 0.562 10 30 ACEELN CS(=O)(=O)c1c(O)cccc1C#N 258036145 573465039 /nfs/dbraw/zinc/46/50/39/573465039.db2.gz JLVGTYGNCGTAHU-UHFFFAOYSA-N 0 2 197.215 0.667 10 30 ACEELN Cc1c(C(=O)O)[nH]c(N)c1C#N 306416487 573471849 /nfs/dbraw/zinc/47/18/49/573471849.db2.gz WNTPNIWPUCHASF-UHFFFAOYSA-N 0 2 165.152 0.475 10 30 ACEELN Cc1[nH]c(CC#N)c(C(=O)[O-])[nH+]1 39132946 571997577 /nfs/dbraw/zinc/99/75/77/571997577.db2.gz YBVWNWQVOLECAE-UHFFFAOYSA-N 0 2 165.152 0.482 10 30 ACEELN CCOC1(C)C[NH+](CC#CC[NH3+])C1 717453960 573493565 /nfs/dbraw/zinc/49/35/65/573493565.db2.gz MWLUFWYNYKFGSL-UHFFFAOYSA-N 0 2 182.267 0.059 10 30 ACEELN CC(C)=[NH+]CC(=O)[O-] 34926230 572111821 /nfs/dbraw/zinc/11/18/21/572111821.db2.gz LEXQFASFKADIHB-UHFFFAOYSA-N 0 2 115.132 0.552 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)OC[C@H]1C 301053822 572678116 /nfs/dbraw/zinc/67/81/16/572678116.db2.gz ZBZJMWUIASYSNN-IWSPIJDZSA-N 0 2 199.250 0.735 10 30 ACEELN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)OC[C@H]1C 301053822 572678119 /nfs/dbraw/zinc/67/81/19/572678119.db2.gz ZBZJMWUIASYSNN-IWSPIJDZSA-N 0 2 199.250 0.735 10 30 ACEELN COC(=O)C1=NCC(=O)C=C1 307880951 572721705 /nfs/dbraw/zinc/72/17/05/572721705.db2.gz RVZXHHCPOSZUSO-VOTSOKGWSA-N 0 2 153.137 0.570 10 30 ACEELN C[n+]1cc(C(=O)[O-])ccc1/C=N/O 59181955 572966819 /nfs/dbraw/zinc/96/68/19/572966819.db2.gz STLLXWXFDLKPFE-UHFFFAOYSA-O 0 2 181.171 0.017 10 30 ACEELN CC1=C(O)C(O)CC1=O 238443742 573592070 /nfs/dbraw/zinc/59/20/70/573592070.db2.gz PUKYLZMIECDEGM-BBIVZNJYSA-N 0 2 128.127 0.008 10 30 ACEELN CC1NC=CC1=O 104627287 573088050 /nfs/dbraw/zinc/08/80/50/573088050.db2.gz PREQXVAMOARGMD-SCSAIBSYSA-N 0 2 97.117 0.061 10 30 ACEELN C[C@H]1NC=CC1=O 104627287 573088052 /nfs/dbraw/zinc/08/80/52/573088052.db2.gz PREQXVAMOARGMD-SCSAIBSYSA-N 0 2 97.117 0.061 10 30 ACEELN CCC1=CC(=O)C(O)=CC1=O 238309500 573223172 /nfs/dbraw/zinc/22/31/72/573223172.db2.gz QHSPNPGOWQMGCC-UHFFFAOYSA-N 0 2 152.149 0.917 10 30 ACEELN CC[C@H](C)C(=O)C(C#N)=C(O)CO 308321443 573244522 /nfs/dbraw/zinc/24/45/22/573244522.db2.gz YVNXVRALVHWMLL-NKWVEPMBSA-N 0 2 183.207 0.303 10 30 ACEELN O/N=C/c1c(O)ccc2c1OCO2 96173259 573600590 /nfs/dbraw/zinc/60/05/90/573600590.db2.gz KDDTZCCNOQRAOI-YCRREMRBSA-N 0 2 181.147 0.929 10 30 ACEELN CC(C)[N@@H+]1CC[C@@H](C#CC=O)C1 258253167 573312836 /nfs/dbraw/zinc/31/28/36/573312836.db2.gz QUZCNXHAPIYBQC-SNVBAGLBSA-N 0 2 165.236 0.919 10 30 ACEELN COc1ccc(C#N)[nH]c1=O 306606828 573323255 /nfs/dbraw/zinc/32/32/55/573323255.db2.gz SGLVJCAGDYTYOR-UHFFFAOYSA-N 0 2 150.137 0.667 10 30 ACEELN C[C@H]1[C@@H](C#N)C(=O)CN1C 107217501 573410820 /nfs/dbraw/zinc/41/08/20/573410820.db2.gz SYHYLGBLBBTCCP-NTSWFWBYSA-N 0 2 138.170 0.029 10 30 ACEELN C[C@H]1[C@@H](C#N)C(=O)C(C)(C)N1C 107221892 573426758 /nfs/dbraw/zinc/42/67/58/573426758.db2.gz GBXJHZAGHXXCIO-NKWVEPMBSA-N 0 2 166.224 0.808 10 30 ACEELN C[C@H]1C(C#N)C(=O)C(C)(C)N1C 107221892 573426763 /nfs/dbraw/zinc/42/67/63/573426763.db2.gz GBXJHZAGHXXCIO-NKWVEPMBSA-N 0 2 166.224 0.808 10 30 ACEELN O=CC1C=CC(=O)C=C1 144257849 573441848 /nfs/dbraw/zinc/44/18/48/573441848.db2.gz LFELPNODBDSREQ-UHFFFAOYSA-N 0 2 122.123 0.497 10 30 ACEELN CCCN1CC(=O)C(C#N)=N1 259469771 573483882 /nfs/dbraw/zinc/48/38/82/573483882.db2.gz BDSPIWWOZAAEBT-UHFFFAOYSA-N 0 2 151.169 0.870 10 30 ACEELN CO[C@H](C)c1nc(CC#N)n[nH]1 86591939 573505466 /nfs/dbraw/zinc/50/54/66/573505466.db2.gz BQQZTKYMQRUWAH-RXMQYKEDSA-N 0 2 166.184 0.578 10 30 ACEELN C=C/C=[NH+]/[C@H](C)C(=O)[O-] 238438926 573555870 /nfs/dbraw/zinc/55/58/70/573555870.db2.gz ZVHSWGYVLFVLOF-XHGAIERPSA-N 0 2 127.143 0.716 10 30 ACEELN O=C([O-])C#CCNc1cccc[nH+]1 717653977 573634600 /nfs/dbraw/zinc/63/46/00/573634600.db2.gz QPZQBWIBBHXAOI-UHFFFAOYSA-N 0 2 176.175 0.582 10 30 ACEELN CC(C)c1n[nH]c2c1C[C@]([NH3+])(C#N)C2 259544211 573657600 /nfs/dbraw/zinc/65/76/00/573657600.db2.gz CVEDPBHFECCBNA-SNVBAGLBSA-N 0 2 190.250 0.853 10 30 ACEELN NN=Cc1cc([N+](=O)[O-])ccc1O 308422207 573687526 /nfs/dbraw/zinc/68/75/26/573687526.db2.gz UFHMSBIPLZSWJA-UHFFFAOYSA-N 0 2 181.151 0.593 10 30 ACEELN COC(=O)C1=C(O)[C@H](C#N)CC1 108286381 573728313 /nfs/dbraw/zinc/72/83/13/573728313.db2.gz PEYMFVAIUVVZFN-NTSWFWBYSA-N 0 2 167.164 0.278 10 30 ACEELN CC(C)[NH2+]C1(C#N)CC(C(=O)[O-])C1 124981824 573735027 /nfs/dbraw/zinc/73/50/27/573735027.db2.gz GWMXSJIBOQUDII-UHFFFAOYSA-N 0 2 182.223 0.741 10 30 ACEELN C=C[C@H](C)[N@@H+](C)C[C@@H]1C[NH2+]CCO1 126908017 573742476 /nfs/dbraw/zinc/74/24/76/573742476.db2.gz ACLBDLCNMDNVLS-UWVGGRQHSA-N 0 2 184.283 0.481 10 30 ACEELN CC(C)(C)NC(=O)/C(Cl)=N/O 238094025 573767740 /nfs/dbraw/zinc/76/77/40/573767740.db2.gz MOIFZVHMDOXKEJ-WTKPLQERSA-N 0 2 178.619 0.928 10 30 ACEELN CC1C(=O)C=CC(=NO)C1=O 100206612 573776411 /nfs/dbraw/zinc/77/64/11/573776411.db2.gz CJEOOGPCNUKMBK-YVMONPNESA-N 0 2 153.137 0.788 10 30 ACEELN CCn1c[nH+]cc1/C=C\C(=O)C(=O)[O-] 308431202 573783291 /nfs/dbraw/zinc/78/32/91/573783291.db2.gz DSKYHESRTBPZPK-ARJAWSKDSA-N 0 2 194.190 0.570 10 30 ACEELN C[C@H]1SC[C@@H](C#N)C1=O 238515198 573801554 /nfs/dbraw/zinc/80/15/54/573801554.db2.gz IJSYFHPEILHPIG-RFZPGFLSSA-N 0 2 141.195 0.831 10 30 ACEELN C[C@H]1SCC(C#N)C1=O 238515198 573801559 /nfs/dbraw/zinc/80/15/59/573801559.db2.gz IJSYFHPEILHPIG-RFZPGFLSSA-N 0 2 141.195 0.831 10 30 ACEELN C[C@H]1SC[C@H](C#N)C1=O 238515933 573805804 /nfs/dbraw/zinc/80/58/04/573805804.db2.gz IJSYFHPEILHPIG-UHNVWZDZSA-N 0 2 141.195 0.831 10 30 ACEELN C[C@H]1SCC(C#N)C1=O 238515933 573805809 /nfs/dbraw/zinc/80/58/09/573805809.db2.gz IJSYFHPEILHPIG-UHNVWZDZSA-N 0 2 141.195 0.831 10 30 ACEELN CC(C)[C@@H]1C[C@@H]([NH3+])[C@@H](C#N)C[N@@H+]1C 259622168 573809901 /nfs/dbraw/zinc/80/99/01/573809901.db2.gz GVCIHVMZNHCPDS-AEJSXWLSSA-N 0 2 181.283 0.814 10 30 ACEELN COC(=O)c1ccc(C#N)[nH]c1=O 306933577 573822805 /nfs/dbraw/zinc/82/28/05/573822805.db2.gz GAUWIGWMNUTEKU-UHFFFAOYSA-N 0 2 178.147 0.445 10 30 ACEELN O=CC#CC[C@@H]1CCCO1 258142842 573830117 /nfs/dbraw/zinc/83/01/17/573830117.db2.gz JWJIJUVRKLIPRP-MRVPVSSYSA-N 0 2 138.166 0.758 10 30 ACEELN C[C@]1(c2nc(CC#N)n[nH]2)CCCO1 87229469 573839035 /nfs/dbraw/zinc/83/90/35/573839035.db2.gz PESDHMLLZNVAJY-SECBINFHSA-N 0 2 192.222 0.896 10 30 ACEELN C[C@@]1(c2nc(CC#N)n[nH]2)CCCO1 87229470 573840206 /nfs/dbraw/zinc/84/02/06/573840206.db2.gz PESDHMLLZNVAJY-VIFPVBQESA-N 0 2 192.222 0.896 10 30 ACEELN CC[C@@H](C#N)[NH2+]CCCC(=O)[O-] 43543357 573844279 /nfs/dbraw/zinc/84/42/79/573844279.db2.gz ZMBVYLJAHQHFLW-ZETCQYMHSA-N 0 2 170.212 0.743 10 30 ACEELN CC[C@H](C#N)[NH2+]CCC(=O)[O-] 43543349 573844573 /nfs/dbraw/zinc/84/45/73/573844573.db2.gz ABURQPNSTCDZDH-ZCFIWIBFSA-N 0 2 156.185 0.353 10 30 ACEELN CC[C@H](C#N)[N@H+](C)C[C@@H](C)C(=O)[O-] 43543434 573849339 /nfs/dbraw/zinc/84/93/39/573849339.db2.gz JUZNMMWVFQBDRU-HTQZYQBOSA-N 0 2 184.239 0.941 10 30 ACEELN CC[C@H](C#N)[N@@H+](C)C[C@@H](C)C(=O)[O-] 43543434 573849343 /nfs/dbraw/zinc/84/93/43/573849343.db2.gz JUZNMMWVFQBDRU-HTQZYQBOSA-N 0 2 184.239 0.941 10 30 ACEELN C[NH+]1C=CC(=C/N=C/C(=O)[O-])C=C1 238548641 573864624 /nfs/dbraw/zinc/86/46/24/573864624.db2.gz YRCGBFAHAJTWDC-JXMROGBWSA-N 0 2 178.191 0.999 10 30 ACEELN N#CC[N@H+]1CC[C@H](CC(=O)[O-])C1 84380581 573864794 /nfs/dbraw/zinc/86/47/94/573864794.db2.gz WFEXYACLTDTTBB-SSDOTTSWSA-N 0 2 168.196 0.307 10 30 ACEELN N#CC[N@@H+]1CC[C@H](CC(=O)[O-])C1 84380581 573864796 /nfs/dbraw/zinc/86/47/96/573864796.db2.gz WFEXYACLTDTTBB-SSDOTTSWSA-N 0 2 168.196 0.307 10 30 ACEELN CC1C(=O)C=CC(=NO)C1=O 169524419 573871264 /nfs/dbraw/zinc/87/12/64/573871264.db2.gz CJEOOGPCNUKMBK-VMPITWQZSA-N 0 2 153.137 0.788 10 30 ACEELN C[C@@H](CC#N)[N@H+](C)/C=C\C(=O)[O-] 211629636 573875616 /nfs/dbraw/zinc/87/56/16/573875616.db2.gz NZTAKCJCVGKJNU-NGAMADIESA-N 0 2 168.196 0.819 10 30 ACEELN C[C@@H](CC#N)[N@@H+](C)/C=C\C(=O)[O-] 211629636 573875623 /nfs/dbraw/zinc/87/56/23/573875623.db2.gz NZTAKCJCVGKJNU-NGAMADIESA-N 0 2 168.196 0.819 10 30 ACEELN CC1(C)OC[C@H](C[C@@H](C#N)C=O)O1 238177826 573880939 /nfs/dbraw/zinc/88/09/39/573880939.db2.gz ZYYSLNMWTOPBQW-YUMQZZPRSA-N 0 2 183.207 0.867 10 30 ACEELN C=CC[N@H+](CC)C[C@@H]1C[NH2+]CCO1 131482347 573880964 /nfs/dbraw/zinc/88/09/64/573880964.db2.gz HVSFODYKRLXFMT-JTQLQIEISA-N 0 2 184.283 0.483 10 30 ACEELN C=CC[N@H+](CC)C[C@H]1C[NH2+]CCO1 131482580 573881086 /nfs/dbraw/zinc/88/10/86/573881086.db2.gz HVSFODYKRLXFMT-SNVBAGLBSA-N 0 2 184.283 0.483 10 30 ACEELN CC1(C)S[C@H](C=O)[NH2+][C@H]1C(=O)[O-] 238195346 573908785 /nfs/dbraw/zinc/90/87/85/573908785.db2.gz ZWIDNKPIDJFBEN-UHNVWZDZSA-N 0 2 189.236 0.080 10 30 ACEELN CC1(C)S[C@@H](C=O)[NH2+][C@H]1C(=O)[O-] 238194876 573909031 /nfs/dbraw/zinc/90/90/31/573909031.db2.gz ZWIDNKPIDJFBEN-WHFBIAKZSA-N 0 2 189.236 0.080 10 30 ACEELN N#Cc1ccc(O)c(C[NH3+])c1C(=O)[O-] 306825203 573931910 /nfs/dbraw/zinc/93/19/10/573931910.db2.gz WDKJPYLBHXZVDW-UHFFFAOYSA-N 0 2 192.174 0.421 10 30 ACEELN CCCCNC1=CC(=O)C(=O)C=C1O 238207956 573951042 /nfs/dbraw/zinc/95/10/42/573951042.db2.gz KMECVMBMRMJQEK-UHFFFAOYSA-N 0 2 195.218 0.854 10 30 ACEELN O=C([O-])[C@@H](CS)n1cc[nH+]c1 104400967 573978475 /nfs/dbraw/zinc/97/84/75/573978475.db2.gz RUDMNAJKQIVKLY-RXMQYKEDSA-N 0 2 172.209 0.439 10 30 ACEELN C[NH2+][C@@H](C=O)[C@@H]1CCC[N@@H+](C)C1 259256070 573978571 /nfs/dbraw/zinc/97/85/71/573978571.db2.gz HKEZQSSAQJQJPO-BDAKNGLRSA-N 0 2 170.256 0.115 10 30 ACEELN C[NH2+][C@H](C=O)[C@H]1CCC[N@@H+](C)C1 259256074 573979932 /nfs/dbraw/zinc/97/99/32/573979932.db2.gz HKEZQSSAQJQJPO-DTWKUNHWSA-N 0 2 170.256 0.115 10 30 ACEELN CC1(C)C(C#N)C(=O)NC[C@H]1C#N 238230312 573987329 /nfs/dbraw/zinc/98/73/29/573987329.db2.gz XDEBJJNJSBYTHV-RQJHMYQMSA-N 0 2 177.207 0.422 10 30 ACEELN CC1(C)[C@H](C#N)CNC(=O)[C@@H]1C#N 238230312 573987336 /nfs/dbraw/zinc/98/73/36/573987336.db2.gz XDEBJJNJSBYTHV-RQJHMYQMSA-N 0 2 177.207 0.422 10 30 ACEELN CC1(C)C(C#N)C(=O)NC[C@H]1C#N 238230327 573989229 /nfs/dbraw/zinc/98/92/29/573989229.db2.gz XDEBJJNJSBYTHV-RNFRBKRXSA-N 0 2 177.207 0.422 10 30 ACEELN CC1(C)[C@H](C#N)CNC(=O)[C@H]1C#N 238230327 573989235 /nfs/dbraw/zinc/98/92/35/573989235.db2.gz XDEBJJNJSBYTHV-RNFRBKRXSA-N 0 2 177.207 0.422 10 30 ACEELN Nc1cnccc1C(O)=CC=O 104464268 573993748 /nfs/dbraw/zinc/99/37/48/573993748.db2.gz AYSSIVQIGSXWLD-UHFFFAOYSA-N 0 2 164.164 0.436 10 30 ACEELN CC(=O)CC(=O)Nc1nc(C)n[nH]1 82277017 574000482 /nfs/dbraw/zinc/00/04/82/574000482.db2.gz LKVXFPNQYBKWHP-UHFFFAOYSA-N 0 2 182.183 0.680 10 30 ACEELN CCCN(CC[NH+](C)C)C[C@@H]([NH3+])C#N 45709068 574000760 /nfs/dbraw/zinc/00/07/60/574000760.db2.gz RRUCBTBPZQTHTP-JTQLQIEISA-N 0 2 198.314 0.111 10 30 ACEELN N#Cc1ccc(O)c([C@@H]([NH3+])C(=O)[O-])c1 220807107 574011407 /nfs/dbraw/zinc/01/14/07/574011407.db2.gz MXPTZPFYVWJBNZ-MRVPVSSYSA-N 0 2 192.174 0.348 10 30 ACEELN Cc1nc(C)n2c1C(C#N)NC2=O 259592887 574012182 /nfs/dbraw/zinc/01/21/82/574012182.db2.gz GDLFPZSNPWEZFM-ZCFIWIBFSA-N 0 2 176.179 0.636 10 30 ACEELN Cc1nc(C)n2c1[C@@H](C#N)NC2=O 259592887 574012186 /nfs/dbraw/zinc/01/21/86/574012186.db2.gz GDLFPZSNPWEZFM-ZCFIWIBFSA-N 0 2 176.179 0.636 10 30 ACEELN Cc1nc(C)n2c1C(C#N)NC2=O 259592880 574013133 /nfs/dbraw/zinc/01/31/33/574013133.db2.gz GDLFPZSNPWEZFM-LURJTMIESA-N 0 2 176.179 0.636 10 30 ACEELN Cc1nc(C)n2c1[C@H](C#N)NC2=O 259592880 574013136 /nfs/dbraw/zinc/01/31/36/574013136.db2.gz GDLFPZSNPWEZFM-LURJTMIESA-N 0 2 176.179 0.636 10 30 ACEELN N#CC[C@@H]([NH3+])c1cc(C(=O)[O-])ccn1 104496081 574014422 /nfs/dbraw/zinc/01/44/22/574014422.db2.gz RVORQZKYKCIEDA-SSDOTTSWSA-N 0 2 191.190 0.693 10 30 ACEELN N#CC[C@H]([NH3+])c1cc(C(=O)[O-])ccn1 104496084 574015061 /nfs/dbraw/zinc/01/50/61/574015061.db2.gz RVORQZKYKCIEDA-ZETCQYMHSA-N 0 2 191.190 0.693 10 30 ACEELN N#CC[C@H]([NH3+])c1cccc(C(=O)[O-])n1 104496073 574015072 /nfs/dbraw/zinc/01/50/72/574015072.db2.gz NKYOFQBEPVMXFY-LURJTMIESA-N 0 2 191.190 0.693 10 30 ACEELN C=C[C@@H]([NH3+])c1cc(N)cc[nH+]1 104514950 574021471 /nfs/dbraw/zinc/02/14/71/574021471.db2.gz AYDTWUCXUKIIPB-SSDOTTSWSA-N 0 2 149.197 0.850 10 30 ACEELN N#Cc1nccc(C=O)c1O 306967711 574036732 /nfs/dbraw/zinc/03/67/32/574036732.db2.gz GXOFJLGPFIEDKL-UHFFFAOYSA-N 0 2 148.121 0.471 10 30 ACEELN C=CC[NH+](CC=C)Cc1nnn[n-]1 95129032 1423786618 /nfs/dbraw/zinc/78/66/18/1423786618.db2.gz UUHIHIGIDHRYSS-UHFFFAOYSA-N 0 2 179.227 0.374 10 30 ACEELN