smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)NC(=O)CC[C@H]1NCCC#N 306711566 534971658 /nfs/dbraw/zinc/97/16/58/534971658.db2.gz NQFBPIXBHSMEIP-MRVPVSSYSA-N 0 1 195.266 0.547 10 30 ACEEMN C=CCn1nncc1[C@@H](COC)NC 675080294 537805970 /nfs/dbraw/zinc/80/59/70/537805970.db2.gz NOQPEISZRBAFRK-MRVPVSSYSA-N 0 1 196.254 0.371 10 30 ACEEMN C=CCn1nncc1[C@H](COC)NC 675080295 537806477 /nfs/dbraw/zinc/80/64/77/537806477.db2.gz NOQPEISZRBAFRK-QMMMGPOBSA-N 0 1 196.254 0.371 10 30 ACEEMN C=C(C)Cn1nncc1[C@@H](N)COC 675081842 537807300 /nfs/dbraw/zinc/80/73/00/537807300.db2.gz WWUOYCOSXWOFKB-QMMMGPOBSA-N 0 1 196.254 0.500 10 30 ACEEMN C=CCn1nncc1[C@H](N)COC 675080332 537807955 /nfs/dbraw/zinc/80/79/55/537807955.db2.gz OFIREEOCHYNDLX-SSDOTTSWSA-N 0 1 182.227 0.110 10 30 ACEEMN C=CCn1nncc1[C@@H](N)COC 675080335 537808481 /nfs/dbraw/zinc/80/84/81/537808481.db2.gz OFIREEOCHYNDLX-ZETCQYMHSA-N 0 1 182.227 0.110 10 30 ACEEMN C=CCCn1nncc1[C@H](N)COC 675081579 537808798 /nfs/dbraw/zinc/80/87/98/537808798.db2.gz UEIPWNYELLMANF-MRVPVSSYSA-N 0 1 196.254 0.500 10 30 ACEEMN C=CCCn1nncc1[C@@H](N)COC 675081580 537809182 /nfs/dbraw/zinc/80/91/82/537809182.db2.gz UEIPWNYELLMANF-QMMMGPOBSA-N 0 1 196.254 0.500 10 30 ACEEMN C=C(C)Cn1nncc1[C@H](N)COC 675081841 537809364 /nfs/dbraw/zinc/80/93/64/537809364.db2.gz WWUOYCOSXWOFKB-MRVPVSSYSA-N 0 1 196.254 0.500 10 30 ACEEMN C#CC1(N)CN(C(=O)OC(C)(C)C)C1 685948070 537823219 /nfs/dbraw/zinc/82/32/19/537823219.db2.gz XOJUDLDWDQGEFK-UHFFFAOYSA-N 0 1 196.250 0.568 10 30 ACEEMN C[N@@H+](C1CC1)C1CC(C#CC(=O)[O-])C1 685950734 537828367 /nfs/dbraw/zinc/82/83/67/537828367.db2.gz XKNVBLFTYXRRPA-UHFFFAOYSA-N 0 1 193.246 0.947 10 30 ACEEMN CC[N@@H+](C)C1CC(C#CC(=O)[O-])C1 685949816 537829240 /nfs/dbraw/zinc/82/92/40/537829240.db2.gz CXNPJMDJPRXVAH-UHFFFAOYSA-N 0 1 181.235 0.805 10 30 ACEEMN COCCC1(C#N)CNC1 685951582 537831353 /nfs/dbraw/zinc/83/13/53/537831353.db2.gz BRGFMVWLVOJGAE-UHFFFAOYSA-N 0 1 140.186 0.136 10 30 ACEEMN N#CC1(CCF)CNC1 685952185 537833167 /nfs/dbraw/zinc/83/31/67/537833167.db2.gz ZSQMHQUKFWEFNQ-UHFFFAOYSA-N 0 1 128.150 0.459 10 30 ACEEMN CCOC(=O)C#CC12CCN(CC1)C2 685952804 537834471 /nfs/dbraw/zinc/83/44/71/537834471.db2.gz DFAYSFAUEYHAJP-UHFFFAOYSA-N 0 1 193.246 0.649 10 30 ACEEMN COC[C@H](N)C#CC(=O)OC(C)(C)C 685952653 537834862 /nfs/dbraw/zinc/83/48/62/537834862.db2.gz BVDNMACTEJIXSI-MRVPVSSYSA-N 0 1 199.250 0.305 10 30 ACEEMN CCOC(=O)C#CC(C)COC 685953019 537835117 /nfs/dbraw/zinc/83/51/17/537835117.db2.gz IRPLUMIMFYCJHY-QMMMGPOBSA-N 0 1 170.208 0.835 10 30 ACEEMN COC[C@@H](N)C#CC(=O)OC(C)(C)C 685952655 537835734 /nfs/dbraw/zinc/83/57/34/537835734.db2.gz BVDNMACTEJIXSI-QMMMGPOBSA-N 0 1 199.250 0.305 10 30 ACEEMN CCOC(=O)C#CC(C)COC 685953014 537836075 /nfs/dbraw/zinc/83/60/75/537836075.db2.gz IRPLUMIMFYCJHY-MRVPVSSYSA-N 0 1 170.208 0.835 10 30 ACEEMN CC(C)(C)OC(=O)C#Cc1cn[nH]n1 685952494 537837233 /nfs/dbraw/zinc/83/72/33/537837233.db2.gz AASZVMKXIFZUOB-UHFFFAOYSA-N 0 1 193.206 0.498 10 30 ACEEMN CNCC#CC(=O)OC(C)(C)C 685953702 537838790 /nfs/dbraw/zinc/83/87/90/537838790.db2.gz OXFCRKBQTUFMRM-UHFFFAOYSA-N 0 1 169.224 0.551 10 30 ACEEMN C#C[C@H]1NCCS1 685954209 537844531 /nfs/dbraw/zinc/84/45/31/537844531.db2.gz HHENCMLESHPGQL-YFKPBYRVSA-N 0 1 113.185 0.282 10 30 ACEEMN C#C[C@@H]1NCCS1 685954208 537844878 /nfs/dbraw/zinc/84/48/78/537844878.db2.gz HHENCMLESHPGQL-RXMQYKEDSA-N 0 1 113.185 0.282 10 30 ACEEMN C#C[C@H]1CSCN1 685954586 537847128 /nfs/dbraw/zinc/84/71/28/537847128.db2.gz PTLGQQMHDOGLDX-YFKPBYRVSA-N 0 1 113.185 0.282 10 30 ACEEMN CC[N@H+]1CC[C@H]1C#CC(=O)[O-] 685954697 537847694 /nfs/dbraw/zinc/84/76/94/537847694.db2.gz SLJFXAFNYOCVEU-SSDOTTSWSA-N 0 1 153.181 0.169 10 30 ACEEMN C#C[C@@H]1CSCN1 685954584 537847765 /nfs/dbraw/zinc/84/77/65/537847765.db2.gz PTLGQQMHDOGLDX-RXMQYKEDSA-N 0 1 113.185 0.282 10 30 ACEEMN COC(=O)C#C[C@@H](C)[C@H]1CCCO1 685954781 537847936 /nfs/dbraw/zinc/84/79/36/537847936.db2.gz WGUXFBOYXVVLLT-RKDXNWHRSA-N 0 1 182.219 0.978 10 30 ACEEMN COC(=O)C#C[C@H](C)[C@H]1CCCO1 685954777 537848225 /nfs/dbraw/zinc/84/82/25/537848225.db2.gz WGUXFBOYXVVLLT-DTWKUNHWSA-N 0 1 182.219 0.978 10 30 ACEEMN COCC(C)C#CC(=O)OC 685954905 537848388 /nfs/dbraw/zinc/84/83/88/537848388.db2.gz YZVQEGNFFSNECI-SSDOTTSWSA-N 0 1 156.181 0.445 10 30 ACEEMN COC(=O)C#C[C@@H](C)[C@@H]1CCCO1 685954775 537848605 /nfs/dbraw/zinc/84/86/05/537848605.db2.gz WGUXFBOYXVVLLT-BDAKNGLRSA-N 0 1 182.219 0.978 10 30 ACEEMN COC(=O)C#C[C@H](C)[C@@H]1CCCO1 685954779 537849055 /nfs/dbraw/zinc/84/90/55/537849055.db2.gz WGUXFBOYXVVLLT-IUCAKERBSA-N 0 1 182.219 0.978 10 30 ACEEMN CC[N@H+]1CC[C@@H]1C#CC(=O)[O-] 685954704 537849211 /nfs/dbraw/zinc/84/92/11/537849211.db2.gz SLJFXAFNYOCVEU-ZETCQYMHSA-N 0 1 153.181 0.169 10 30 ACEEMN COC(=O)C#CC12CCN(CC1)C2 685954654 537850084 /nfs/dbraw/zinc/85/00/84/537850084.db2.gz RRKKHUSIUHPYSO-UHFFFAOYSA-N 0 1 179.219 0.259 10 30 ACEEMN COCC(C)C#CC(=O)OC 685954907 537850107 /nfs/dbraw/zinc/85/01/07/537850107.db2.gz YZVQEGNFFSNECI-ZETCQYMHSA-N 0 1 156.181 0.445 10 30 ACEEMN C=CCOCC(F)(F)CN 685955930 537852582 /nfs/dbraw/zinc/85/25/82/537852582.db2.gz UFMBBLXHSAORPI-UHFFFAOYSA-N 0 1 151.156 0.783 10 30 ACEEMN C#CC[C@H](C)[NH2+]CC(F)(F)C(=O)[O-] 685957599 537856953 /nfs/dbraw/zinc/85/69/53/537856953.db2.gz CJNKGQJOUXDBSF-LURJTMIESA-N 0 1 191.177 0.708 10 30 ACEEMN C#CC[C@@H](C)[NH2+]CC(F)(F)C(=O)[O-] 685957600 537857881 /nfs/dbraw/zinc/85/78/81/537857881.db2.gz CJNKGQJOUXDBSF-ZCFIWIBFSA-N 0 1 191.177 0.708 10 30 ACEEMN C#CCCC[NH2+]CC(F)(F)C(=O)[O-] 685958247 537858821 /nfs/dbraw/zinc/85/88/21/537858821.db2.gz VNMFXVUCSAOUBK-UHFFFAOYSA-N 0 1 191.177 0.709 10 30 ACEEMN CC#CCC[NH2+]CC(F)(F)C(=O)[O-] 685957970 537859665 /nfs/dbraw/zinc/85/96/65/537859665.db2.gz MYZZYADDRCVHSK-UHFFFAOYSA-N 0 1 191.177 0.709 10 30 ACEEMN C=CCC[NH2+]CC(F)(F)C(=O)[O-] 685957848 537860617 /nfs/dbraw/zinc/86/06/17/537860617.db2.gz ISYQCMCBJOBDLH-UHFFFAOYSA-N 0 1 179.166 0.872 10 30 ACEEMN C#CCC[NH2+]CC(F)(F)C(=O)[O-] 685958369 537861636 /nfs/dbraw/zinc/86/16/36/537861636.db2.gz XKWQEKOAKMXHGU-UHFFFAOYSA-N 0 1 177.150 0.319 10 30 ACEEMN C#CC(=O)[C@@H](N)CC1CC1 685962049 537867811 /nfs/dbraw/zinc/86/78/11/537867811.db2.gz SHXNJGLIYHPCOY-ZETCQYMHSA-N 0 1 137.182 0.316 10 30 ACEEMN C#CC(=O)[C@H](N)CC1CC1 685962048 537868290 /nfs/dbraw/zinc/86/82/90/537868290.db2.gz SHXNJGLIYHPCOY-SSDOTTSWSA-N 0 1 137.182 0.316 10 30 ACEEMN SCc1nc[nH]n1 82112934 537874537 /nfs/dbraw/zinc/87/45/37/537874537.db2.gz NWRWMOAKJMADFO-UHFFFAOYSA-N 0 1 115.161 0.235 10 30 ACEEMN Cn1c[nH+]c(C([O-])=CC=O)c1 710048970 537879838 /nfs/dbraw/zinc/87/98/38/537879838.db2.gz RSQZXNPXFOADPW-UHFFFAOYSA-N 0 1 152.153 0.192 10 30 ACEEMN N#C[C@@]1(C(=O)[O-])C[NH+]2CCC1CC2 725244209 537891076 /nfs/dbraw/zinc/89/10/76/537891076.db2.gz FTENSRCSLXZHMO-SECBINFHSA-N 0 1 180.207 0.307 10 30 ACEEMN N#C[C@]1(C(=O)[O-])C[NH+]2CCC1CC2 725244214 537894373 /nfs/dbraw/zinc/89/43/73/537894373.db2.gz FTENSRCSLXZHMO-VIFPVBQESA-N 0 1 180.207 0.307 10 30 ACEEMN C/C=C1/CNCCC1=O 725245689 537896458 /nfs/dbraw/zinc/89/64/58/537896458.db2.gz LQJUSSWFEPKCAT-KXFIGUGUSA-N 0 1 125.171 0.495 10 30 ACEEMN N[C@@H](CS)c1ncccn1 725254839 537920188 /nfs/dbraw/zinc/92/01/88/537920188.db2.gz GHSKTCYFHXTXAN-YFKPBYRVSA-N 0 1 155.226 0.406 10 30 ACEEMN CN(C)c1nc(O)c(C#N)s1 725255356 537918266 /nfs/dbraw/zinc/91/82/66/537918266.db2.gz ZMYBPPIWXYAMQX-UHFFFAOYSA-N 0 1 169.209 0.786 10 30 ACEEMN N[C@H](CS)c1ncccn1 725254838 537918378 /nfs/dbraw/zinc/91/83/78/537918378.db2.gz GHSKTCYFHXTXAN-RXMQYKEDSA-N 0 1 155.226 0.406 10 30 ACEEMN C[C@@H](N)C(=O)C1=CCCO1 108281098 537961697 /nfs/dbraw/zinc/96/16/97/537961697.db2.gz ZWYQPWUZHKMJLA-RXMQYKEDSA-N 0 1 141.170 0.207 10 30 ACEEMN C[C@H](N)C(=O)C1=CCCO1 108281095 537961946 /nfs/dbraw/zinc/96/19/46/537961946.db2.gz ZWYQPWUZHKMJLA-YFKPBYRVSA-N 0 1 141.170 0.207 10 30 ACEEMN C[C@H](N)C(=O)C1=CCCCO1 108283128 537963663 /nfs/dbraw/zinc/96/36/63/537963663.db2.gz JWPXEBIAMIUDCR-LURJTMIESA-N 0 1 155.197 0.597 10 30 ACEEMN C[C@@H](N)C(=O)C1=CCCCO1 108283130 537964031 /nfs/dbraw/zinc/96/40/31/537964031.db2.gz JWPXEBIAMIUDCR-ZCFIWIBFSA-N 0 1 155.197 0.597 10 30 ACEEMN C#CCNCC(=O)CC1CC1 124263267 537975935 /nfs/dbraw/zinc/97/59/35/537975935.db2.gz YEEVTFSKQSQJOL-UHFFFAOYSA-N 0 1 151.209 0.578 10 30 ACEEMN C=C(C)CNC(=O)CN(C)C 160407252 538046509 /nfs/dbraw/zinc/04/65/09/538046509.db2.gz APWJPUOYHUBPQV-UHFFFAOYSA-N 0 1 156.229 0.240 10 30 ACEEMN C=C(C)CN(C)C(=O)CN(C)C 379326667 538348282 /nfs/dbraw/zinc/34/82/82/538348282.db2.gz AIGYNPXORDJBBF-UHFFFAOYSA-N 0 1 170.256 0.583 10 30 ACEEMN C=C(C)CN(C)[C@H](CC)C(N)=O 379338189 538354197 /nfs/dbraw/zinc/35/41/97/538354197.db2.gz FKQCUXXVFHSGMJ-MRVPVSSYSA-N 0 1 170.256 0.758 10 30 ACEEMN C=C(C)CN(C)[C@@H](CC)C(N)=O 379338190 538354472 /nfs/dbraw/zinc/35/44/72/538354472.db2.gz FKQCUXXVFHSGMJ-QMMMGPOBSA-N 0 1 170.256 0.758 10 30 ACEEMN C=CCCCNC(=O)CN(C)C 379338772 538356391 /nfs/dbraw/zinc/35/63/91/538356391.db2.gz PAJQMPKVNBLQPL-UHFFFAOYSA-N 0 1 170.256 0.630 10 30 ACEEMN C=CCCC(=O)N1CC(N(C)C)C1 379380098 538373715 /nfs/dbraw/zinc/37/37/15/538373715.db2.gz BQBTWTLTCBWUSA-UHFFFAOYSA-N 0 1 182.267 0.725 10 30 ACEEMN CC#CCCN(C)CC(=O)N(C)C 379378937 538374525 /nfs/dbraw/zinc/37/45/25/538374525.db2.gz ATFSLDYHGGFJBO-UHFFFAOYSA-N 0 1 182.267 0.420 10 30 ACEEMN C=CCNC(=O)CN1[C@H](C)C[C@H]1C 379399222 538389246 /nfs/dbraw/zinc/38/92/46/538389246.db2.gz GOJUUYZLSKFDJA-RKDXNWHRSA-N 0 1 182.267 0.771 10 30 ACEEMN C=CCNC(=O)CN1[C@@H](C)C[C@H]1C 379399220 538389723 /nfs/dbraw/zinc/38/97/23/538389723.db2.gz GOJUUYZLSKFDJA-DTORHVGOSA-N 0 1 182.267 0.771 10 30 ACEEMN C=CCNC(=O)CN1[C@@H](C)C[C@@H]1C 379399221 538390506 /nfs/dbraw/zinc/39/05/06/538390506.db2.gz GOJUUYZLSKFDJA-IUCAKERBSA-N 0 1 182.267 0.771 10 30 ACEEMN C=CCCC(=O)NCc1c[nH]nn1 379407081 538402257 /nfs/dbraw/zinc/40/22/57/538402257.db2.gz XZCRTGNJIKPBDP-UHFFFAOYSA-N 0 1 180.211 0.387 10 30 ACEEMN C=CCOCCNCc1nccn1C 379484855 538411091 /nfs/dbraw/zinc/41/10/91/538411091.db2.gz FGLUSBNCQUIZBU-UHFFFAOYSA-N 0 1 195.266 0.712 10 30 ACEEMN C=CCOCCNCc1ccn(C)n1 379492997 538411995 /nfs/dbraw/zinc/41/19/95/538411995.db2.gz TZMWZZXIISIILL-UHFFFAOYSA-N 0 1 195.266 0.712 10 30 ACEEMN C=CCOCCNCc1cnnn1C 379484584 538412064 /nfs/dbraw/zinc/41/20/64/538412064.db2.gz DUQQIYMLGSJBDK-UHFFFAOYSA-N 0 1 196.254 0.107 10 30 ACEEMN COCC#CCN[C@H](C)c1cn[nH]c1 379570405 538415289 /nfs/dbraw/zinc/41/52/89/538415289.db2.gz GTPSZDHBERBWNX-SECBINFHSA-N 0 1 193.250 0.710 10 30 ACEEMN COCC#CCN[C@@H](C)c1cn[nH]c1 379570406 538415530 /nfs/dbraw/zinc/41/55/30/538415530.db2.gz GTPSZDHBERBWNX-VIFPVBQESA-N 0 1 193.250 0.710 10 30 ACEEMN C=CC[C@H](CO)NCc1ccn(C)n1 379576020 538416282 /nfs/dbraw/zinc/41/62/82/538416282.db2.gz NAKVGDICKLWWIG-SNVBAGLBSA-N 0 1 195.266 0.447 10 30 ACEEMN C=CC[C@@H](CO)NCc1ccn(C)n1 379576019 538417262 /nfs/dbraw/zinc/41/72/62/538417262.db2.gz NAKVGDICKLWWIG-JTQLQIEISA-N 0 1 195.266 0.447 10 30 ACEEMN C=CC[C@H](CO)NCc1nccn1C 379580783 538417956 /nfs/dbraw/zinc/41/79/56/538417956.db2.gz ZTKGATHRWPLAGW-SECBINFHSA-N 0 1 195.266 0.447 10 30 ACEEMN C=CC[C@@H](CO)NCc1nccn1C 379580818 538418039 /nfs/dbraw/zinc/41/80/39/538418039.db2.gz ZTKGATHRWPLAGW-VIFPVBQESA-N 0 1 195.266 0.447 10 30 ACEEMN C=CC[C@H](CO)CNCc1cocn1 379663574 538427041 /nfs/dbraw/zinc/42/70/41/538427041.db2.gz STPYXCURBUURHI-VIFPVBQESA-N 0 1 196.250 0.949 10 30 ACEEMN C=CC[C@@H](CO)CNCc1cocn1 379663573 538427052 /nfs/dbraw/zinc/42/70/52/538427052.db2.gz STPYXCURBUURHI-SECBINFHSA-N 0 1 196.250 0.949 10 30 ACEEMN C=CCNC(=O)NCCN1CCC1 381846955 538428182 /nfs/dbraw/zinc/42/81/82/538428182.db2.gz HUBWRPWQTIAZIL-UHFFFAOYSA-N 0 1 183.255 0.177 10 30 ACEEMN C=CCN(C)C(=O)[C@H](C)N(C)C 388458790 538433061 /nfs/dbraw/zinc/43/30/61/538433061.db2.gz FFCQYTGVWLWXJS-QMMMGPOBSA-N 0 1 170.256 0.581 10 30 ACEEMN C=CCN(C(=O)CN(C)C)C1CC1 388620732 538435211 /nfs/dbraw/zinc/43/52/11/538435211.db2.gz FJLKXALPDUAFIX-UHFFFAOYSA-N 0 1 182.267 0.725 10 30 ACEEMN C=CC[N@@H+]1CCN(CCO)[C@@H](C)C1 388770419 538437175 /nfs/dbraw/zinc/43/71/75/538437175.db2.gz GOZGYCAHNGFDQB-JTQLQIEISA-N 0 1 184.283 0.171 10 30 ACEEMN C=CC[N@@H+]1CCN(CCO)[C@H](C)C1 388770421 538437377 /nfs/dbraw/zinc/43/73/77/538437377.db2.gz GOZGYCAHNGFDQB-SNVBAGLBSA-N 0 1 184.283 0.171 10 30 ACEEMN NCc1ncc(C#CCCCO)cn1 585145123 538441910 /nfs/dbraw/zinc/44/19/10/538441910.db2.gz YSZWHGXRJOKYLA-UHFFFAOYSA-N 0 1 191.234 0.059 10 30 ACEEMN N#Cc1c(N)cc(=O)[nH]c1N1CCC1 675052589 538448245 /nfs/dbraw/zinc/44/82/45/538448245.db2.gz BTKUYTRVASVRCA-UHFFFAOYSA-N 0 1 190.206 0.451 10 30 ACEEMN CN(C)c1[nH]c(=O)cc(N)c1C#N 675055849 538448928 /nfs/dbraw/zinc/44/89/28/538448928.db2.gz ZQFRWAOLWZFXRH-UHFFFAOYSA-N 0 1 178.195 0.307 10 30 ACEEMN CC#CC[N@H+]1CC[C@H](O)C1 61708668 756966747 /nfs/dbraw/zinc/96/67/47/756966747.db2.gz HOAZTIXOOLELJW-QMMMGPOBSA-N 0 1 139.198 0.076 10 30 ACEEMN C#CCN1CCC(C(C)=O)CC1 82644771 756977367 /nfs/dbraw/zinc/97/73/67/756977367.db2.gz JHSOGGRXKVDHLL-UHFFFAOYSA-N 0 1 165.236 0.921 10 30 ACEEMN CN(C)C(=O)c1ccc(O)c(C#N)c1 95711534 756981470 /nfs/dbraw/zinc/98/14/70/756981470.db2.gz OTQGLXYYRKMNOW-UHFFFAOYSA-N 0 1 190.202 0.966 10 30 ACEEMN C#CCNC(=O)c1ccncc1O 94593923 756982793 /nfs/dbraw/zinc/98/27/93/756982793.db2.gz NPUHDBOXNZULRX-UHFFFAOYSA-N 0 1 176.175 0.150 10 30 ACEEMN CN(C)C(=O)c1ccc(C#N)cc1O 95711490 756985544 /nfs/dbraw/zinc/98/55/44/756985544.db2.gz GKVDEVKJNLGIAI-UHFFFAOYSA-N 0 1 190.202 0.966 10 30 ACEEMN C=C(C)CNC(=O)c1nnc(C)[nH]1 160408389 757002199 /nfs/dbraw/zinc/00/21/99/757002199.db2.gz MDDYYXFGDIQPJD-UHFFFAOYSA-N 0 1 180.211 0.419 10 30 ACEEMN C#C[C@@H](CC)NCc1cnnn1C 229888895 757034981 /nfs/dbraw/zinc/03/49/81/757034981.db2.gz ANSNNEJADXIRFG-QMMMGPOBSA-N 0 1 178.239 0.317 10 30 ACEEMN C#C[C@H](CC)NCc1cnnn1C 229888900 757036525 /nfs/dbraw/zinc/03/65/25/757036525.db2.gz ANSNNEJADXIRFG-MRVPVSSYSA-N 0 1 178.239 0.317 10 30 ACEEMN Cc1cn[nH]c1CN(C)CC#N 259485107 757044466 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/nfs/dbraw/zinc/96/35/72/571963572.db2.gz VKTWBJRFMDTKNR-GSVOUGTGSA-N 0 1 189.196 0.176 10 30 ACEEMN Cn1cncc1CCNCCC#N 401632316 571971646 /nfs/dbraw/zinc/97/16/46/571971646.db2.gz ANRWUSREVZMVIK-UHFFFAOYSA-N 0 1 178.239 0.466 10 30 ACEEMN C=C[C@H](C)[N@H+]1CCO[C@@](C)(C(=O)[O-])C1 711509054 571995409 /nfs/dbraw/zinc/99/54/09/571995409.db2.gz KYEUDFOSJVRSKT-WCBMZHEXSA-N 0 1 199.250 0.736 10 30 ACEEMN CN(CCC#N)C(=O)CN(C)C1CC1 34674473 572007601 /nfs/dbraw/zinc/00/76/01/572007601.db2.gz BKXWKBVKLUBCEP-UHFFFAOYSA-N 0 1 195.266 0.453 10 30 ACEEMN C=C[C@H](NN)[C@@H]1CSCCN1C 234353542 572007614 /nfs/dbraw/zinc/00/76/14/572007614.db2.gz SSOZQWZBHDIRHX-YUMQZZPRSA-N 0 1 187.312 0.052 10 30 ACEEMN CC[C@H](CO)NC[C@@H](C)C#N 35102061 572009200 /nfs/dbraw/zinc/00/92/00/572009200.db2.gz GXJXNWCEMPKPIC-JGVFFNPUSA-N 0 1 156.229 0.507 10 30 ACEEMN C=CCNC(=O)c1conc1CN 407465386 757236472 /nfs/dbraw/zinc/23/64/72/757236472.db2.gz VGKMMZWREVNOOE-UHFFFAOYSA-N 0 1 181.195 0.049 10 30 ACEEMN 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DQPROFKAWJDZPR-UHFFFAOYSA-N 0 1 199.250 0.738 10 30 ACEEMN C[C@@H]1C[C@@H]1C[N@@H+](C)C/C(N)=N/O 82648707 572067341 /nfs/dbraw/zinc/06/73/41/572067341.db2.gz QHESMNVPUONOEH-RNFRBKRXSA-N 0 1 171.244 0.321 10 30 ACEEMN C[C@@H]1C[C@@H]1CN(C)C/C(N)=N/O 82648707 572067343 /nfs/dbraw/zinc/06/73/43/572067343.db2.gz QHESMNVPUONOEH-RNFRBKRXSA-N 0 1 171.244 0.321 10 30 ACEEMN C=C(C[N@@H+](C)[C@@H](C)CC#N)C(=O)[O-] 69907987 572156751 /nfs/dbraw/zinc/15/67/51/572156751.db2.gz AKQDSYYGSFLLCT-QMMMGPOBSA-N 0 1 182.223 0.861 10 30 ACEEMN C=C(C[N@H+](C)[C@@H](C)CC#N)C(=O)[O-] 69907987 572156756 /nfs/dbraw/zinc/15/67/56/572156756.db2.gz AKQDSYYGSFLLCT-QMMMGPOBSA-N 0 1 182.223 0.861 10 30 ACEEMN C=C(C[N@@H+](C)CC1CC1)C(=O)[O-] 69907657 572157427 /nfs/dbraw/zinc/15/74/27/572157427.db2.gz LLORDRCGDGJLER-UHFFFAOYSA-N 0 1 169.224 0.969 10 30 ACEEMN N#CCC1(CN2CC(CO)C2)CC1 84988656 572088194 /nfs/dbraw/zinc/08/81/94/572088194.db2.gz VDIDULUVKJGAGP-UHFFFAOYSA-N 0 1 180.251 0.604 10 30 ACEEMN 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/nfs/dbraw/zinc/37/41/82/757374182.db2.gz XRNOXNWZSSGZDH-JTQLQIEISA-N 0 1 194.278 0.420 10 30 ACEEMN C#C[C@@H]1CCCN(C(=O)CN(C)C)C1 692382375 757374507 /nfs/dbraw/zinc/37/45/07/757374507.db2.gz XRNOXNWZSSGZDH-SNVBAGLBSA-N 0 1 194.278 0.420 10 30 ACEEMN CC[C@H](/C(N)=N/O)N(C)CC 43539665 572197718 /nfs/dbraw/zinc/19/77/18/572197718.db2.gz RTSUHUIBDWTFNK-ZCFIWIBFSA-N 0 1 159.233 0.463 10 30 ACEEMN CN(C)C1=CC=CC(=O)CN1C 36419872 572207259 /nfs/dbraw/zinc/20/72/59/572207259.db2.gz RLLQEVDQSOKTEH-UHFFFAOYSA-N 0 1 166.224 0.460 10 30 ACEEMN C#CCN(C)C[C@H](COC)OC 694680206 757400410 /nfs/dbraw/zinc/40/04/10/757400410.db2.gz UTBPSUDJOKRFQR-SECBINFHSA-N 0 1 171.240 0.213 10 30 ACEEMN COC(=O)[C@@]1(N)CC2=CC(=O)C[C@H]2C1 36420337 572208698 /nfs/dbraw/zinc/20/86/98/572208698.db2.gz KSYLIBWCSLRNMJ-OIBJUYFYSA-N 0 1 195.218 0.166 10 30 ACEEMN CC(C)/C=N/CCO 36447734 572208712 /nfs/dbraw/zinc/20/87/12/572208712.db2.gz BPTKOQWRCWBLPN-FNORWQNLSA-N 0 1 115.176 0.706 10 30 ACEEMN C#CCCCN1CCOC[C@@H]1CCO 694888942 757405382 /nfs/dbraw/zinc/40/53/82/757405382.db2.gz RCLVXCXOCUYFDQ-NSHDSACASA-N 0 1 197.278 0.483 10 30 ACEEMN C#CCN(C)C[C@@H](COC)OC 694680207 757406682 /nfs/dbraw/zinc/40/66/82/757406682.db2.gz UTBPSUDJOKRFQR-VIFPVBQESA-N 0 1 171.240 0.213 10 30 ACEEMN C#CCCCN1CCOC[C@H]1CCO 694888941 757407369 /nfs/dbraw/zinc/40/73/69/757407369.db2.gz RCLVXCXOCUYFDQ-LLVKDONJSA-N 0 1 197.278 0.483 10 30 ACEEMN COC(=O)C[C@H](C)N[C@H](C)CC#N 308187638 572913997 /nfs/dbraw/zinc/91/39/97/572913997.db2.gz LCMRVTPMHGQPMG-SFYZADRCSA-N 0 1 184.239 0.830 10 30 ACEEMN CCN(C1CC1)[C@H](C)/C(N)=N/O 43515948 572236597 /nfs/dbraw/zinc/23/65/97/572236597.db2.gz UPEZAYIUNWOQAA-ZCFIWIBFSA-N 0 1 171.244 0.606 10 30 ACEEMN C=C(Cl)CNC[C@H](O)COC 70590311 572239714 /nfs/dbraw/zinc/23/97/14/572239714.db2.gz KUIWLIABTJHZCW-ZETCQYMHSA-N 0 1 179.647 0.336 10 30 ACEEMN C#CCN(C)CC1=CCCOC1 696906674 757428701 /nfs/dbraw/zinc/42/87/01/757428701.db2.gz HLWHYDZIHKCWTD-UHFFFAOYSA-N 0 1 165.236 0.898 10 30 ACEEMN 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KDSZNFICZNEBBH-UHFFFAOYSA-N 0 1 186.207 0.734 10 30 ACEEMN N#CCc1cc(-c2c[nH]nn2)n[nH]1 74309320 572619887 /nfs/dbraw/zinc/61/98/87/572619887.db2.gz FLCMUFQCQQQXMC-UHFFFAOYSA-N 0 1 174.167 0.261 10 30 ACEEMN C[C@H](C#N)N[C@@H]1CN2CCC1CC2 47826425 572619896 /nfs/dbraw/zinc/61/98/96/572619896.db2.gz HANXUDFGPRSWTP-PSASIEDQSA-N 0 1 179.267 0.582 10 30 ACEEMN C=C(Cl)CNC[C@H]1COC(=O)N1 308081578 572635404 /nfs/dbraw/zinc/63/54/04/572635404.db2.gz JPXCNMWEFHCCNM-LURJTMIESA-N 0 1 190.630 0.437 10 30 ACEEMN C[C@H](CC#N)N1CCN(C)CC1 48246499 572639337 /nfs/dbraw/zinc/63/93/37/572639337.db2.gz PNJOPSAWKFFYSN-SECBINFHSA-N 0 1 167.256 0.536 10 30 ACEEMN C#CCN(CC#C)C[C@H](O)CCC 827947793 757498396 /nfs/dbraw/zinc/49/83/96/757498396.db2.gz CFUZRYOSGSRRFP-LLVKDONJSA-N 0 1 179.263 0.716 10 30 ACEEMN C#CCN(CC#C)C[C@@H](O)CCC 827947794 757498508 /nfs/dbraw/zinc/49/85/08/757498508.db2.gz CFUZRYOSGSRRFP-NSHDSACASA-N 0 1 179.263 0.716 10 30 ACEEMN C#CCN[C@@H](C)c1ccc(=O)[nH]n1 307667100 572659649 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/nfs/dbraw/zinc/59/21/22/1170592122.db2.gz FVANXJLZNQHHTL-UHFFFAOYSA-N 0 1 192.262 0.174 10 30 ACEEMN C=C1CN(C(=O)[C@@H]2CCN2CC)C1 1470038509 1170592493 /nfs/dbraw/zinc/59/24/93/1170592493.db2.gz PYAQMQJLGCBXJL-VIFPVBQESA-N 0 1 180.251 0.479 10 30 ACEEMN C#CC(=O)Nc1cccc2[nH]nnc12 1472564882 1170592744 /nfs/dbraw/zinc/59/27/44/1170592744.db2.gz ZMQJWVORCWONIR-UHFFFAOYSA-N 0 1 186.174 0.530 10 30 ACEEMN C#C[C@H](C)N(C)CCNC(=O)C1CC1 1473431230 1170595211 /nfs/dbraw/zinc/59/52/11/1170595211.db2.gz CBMBMYATOXPEGL-VIFPVBQESA-N 0 1 194.278 0.466 10 30 ACEEMN C#C[C@@H](C)N(C)CCNC(=O)C1CC1 1473431229 1170595999 /nfs/dbraw/zinc/59/59/99/1170595999.db2.gz CBMBMYATOXPEGL-SECBINFHSA-N 0 1 194.278 0.466 10 30 ACEEMN C#CC[N@@H+]1CC[C@H](NC(=O)CCC)C1 1481683707 1170603495 /nfs/dbraw/zinc/60/34/95/1170603495.db2.gz NDQXCXCBGVCHLI-JTQLQIEISA-N 0 1 194.278 0.610 10 30 ACEEMN C#CCN1CC[C@H](NC(=O)CCC)C1 1481683707 1170603497 /nfs/dbraw/zinc/60/34/97/1170603497.db2.gz NDQXCXCBGVCHLI-JTQLQIEISA-N 0 1 194.278 0.610 10 30 ACEEMN C=C(Cl)CNCCN(C)C(C)=O 1493457711 1170607774 /nfs/dbraw/zinc/60/77/74/1170607774.db2.gz MFYCOMVMRWIMOI-UHFFFAOYSA-N 0 1 190.674 0.807 10 30 ACEEMN C=C(CC)C(=O)Nc1c[nH]nn1 1519971690 1170619938 /nfs/dbraw/zinc/61/99/38/1170619938.db2.gz HWRYZJUDSXCTQY-UHFFFAOYSA-N 0 1 166.184 0.709 10 30 ACEEMN C=C(CC)C(=O)N(C)CC1CN(C)C1 1520339983 1170623544 /nfs/dbraw/zinc/62/35/44/1170623544.db2.gz ZRMYUEQQYRROPO-UHFFFAOYSA-N 0 1 196.294 0.973 10 30 ACEEMN N#CCCCNC(=O)[C@@H]1CC1[N+](=O)[O-] 1522380290 1170629293 /nfs/dbraw/zinc/62/92/93/1170629293.db2.gz AJFXJYKBRVDTSK-RNFRBKRXSA-N 0 1 197.194 0.072 10 30 ACEEMN C=C(CC)C(=O)NCc1c[nH]nn1 1527943106 1170637932 /nfs/dbraw/zinc/63/79/32/1170637932.db2.gz JZMPCFODJLWNAF-UHFFFAOYSA-N 0 1 180.211 0.387 10 30 ACEEMN C=CCNC(=O)CCc1cc(C)[nH]n1 1540431174 1170648273 /nfs/dbraw/zinc/64/82/73/1170648273.db2.gz TULVCMRLZFXUSR-UHFFFAOYSA-N 0 1 193.250 0.953 10 30 ACEEMN N#CCCCNC(=O)c1[nH]ncc1F 1556175430 1170651655 /nfs/dbraw/zinc/65/16/55/1170651655.db2.gz PJFGHGUBRJQJOL-UHFFFAOYSA-N 0 1 196.185 0.582 10 30 ACEEMN CC#CCN(C)CCNC(=O)CCC 1567269821 1170670889 /nfs/dbraw/zinc/67/08/89/1170670889.db2.gz URSVFQLDGBOWDL-UHFFFAOYSA-N 0 1 196.294 0.858 10 30 ACEEMN CC#CCN(C)C[C@@H](C)NC(=O)CC 1569101720 1170671826 /nfs/dbraw/zinc/67/18/26/1170671826.db2.gz CSSAJXXXEPSYGC-SNVBAGLBSA-N 0 1 196.294 0.856 10 30 ACEEMN C#CCN(C)CCN(C)C(=O)CC 1568471494 1170672597 /nfs/dbraw/zinc/67/25/97/1170672597.db2.gz JLXYCKYMGWWZID-UHFFFAOYSA-N 0 1 182.267 0.420 10 30 ACEEMN CC#CCN(C)C[C@H](C)NC(=O)CC 1569101719 1170672707 /nfs/dbraw/zinc/67/27/07/1170672707.db2.gz CSSAJXXXEPSYGC-JTQLQIEISA-N 0 1 196.294 0.856 10 30 ACEEMN C#CCN(C)C[C@@H](C)NC(=O)C1CC1 1569101944 1170672816 /nfs/dbraw/zinc/67/28/16/1170672816.db2.gz ICYDXHMEWLMHBQ-SECBINFHSA-N 0 1 194.278 0.466 10 30 ACEEMN C#CCN(C)C[C@H](C)NC(=O)C1CC1 1569101945 1170673234 /nfs/dbraw/zinc/67/32/34/1170673234.db2.gz ICYDXHMEWLMHBQ-VIFPVBQESA-N 0 1 194.278 0.466 10 30 ACEEMN C=C(C)CNC(=O)c1[nH]ncc1F 1567832591 1170673892 /nfs/dbraw/zinc/67/38/92/1170673892.db2.gz UJRANCGKOGANES-UHFFFAOYSA-N 0 1 183.186 0.855 10 30 ACEEMN C=CCONC(=O)Cc1cc(C)on1 1569150734 1170674394 /nfs/dbraw/zinc/67/43/94/1170674394.db2.gz KZPGWHFECZMXAX-UHFFFAOYSA-N 0 1 196.206 0.759 10 30 ACEEMN CC(C)(C#N)NC(=O)[C@@H]1CC1[N+](=O)[O-] 1583183891 1170764261 /nfs/dbraw/zinc/76/42/61/1170764261.db2.gz BSWLZFUPANROTJ-PHDIDXHHSA-N 0 1 197.194 0.070 10 30 ACEEMN CN(CCC#N)C(=O)[C@@H]1CC1[N+](=O)[O-] 1583559089 1170765256 /nfs/dbraw/zinc/76/52/56/1170765256.db2.gz UTOHFDKFEYAACW-RNFRBKRXSA-N 0 1 197.194 0.024 10 30 ACEEMN C=CC(C)(C)C(=O)NCc1nnc[nH]1 1597712507 1170770286 /nfs/dbraw/zinc/77/02/86/1170770286.db2.gz CTRXCTLMDXTBJA-UHFFFAOYSA-N 0 1 194.238 0.633 10 30 ACEEMN C[C@@H](CC#N)NC(=O)[C@@H]1CC1[N+](=O)[O-] 1616985722 1170808401 /nfs/dbraw/zinc/80/84/01/1170808401.db2.gz JUQUHOFDZBSYCD-RRKCRQDMSA-N 0 1 197.194 0.070 10 30 ACEEMN C[C@H](CC#N)NC(=O)[C@@H]1CC1[N+](=O)[O-] 1616985721 1170808657 /nfs/dbraw/zinc/80/86/57/1170808657.db2.gz JUQUHOFDZBSYCD-FSDSQADBSA-N 0 1 197.194 0.070 10 30 ACEEMN C#CCNC(=O)c1cccc(F)c1O 1618149407 1170810313 /nfs/dbraw/zinc/81/03/13/1170810313.db2.gz CTGCEDCIDDGKTP-UHFFFAOYSA-N 0 1 193.177 0.894 10 30 ACEEMN C#CCN(C)CCN1CCOC[C@H]1C 1617700719 1170811985 /nfs/dbraw/zinc/81/19/85/1170811985.db2.gz HCLCBRRDAMBUNS-LLVKDONJSA-N 0 1 196.294 0.272 10 30 ACEEMN C#CCN(C)CCN1CCOC[C@@H]1C 1617700720 1170812793 /nfs/dbraw/zinc/81/27/93/1170812793.db2.gz HCLCBRRDAMBUNS-NSHDSACASA-N 0 1 196.294 0.272 10 30 ACEEMN CCC#C[C@@H](C)N[C@H]1COC[C@H]1OC 1618402279 1170816305 /nfs/dbraw/zinc/81/63/05/1170816305.db2.gz YTQXAKCKPPINKQ-OUAUKWLOSA-N 0 1 197.278 0.792 10 30 ACEEMN CC#CC[N@H+]1CC[C@H](c2nnn[n-]2)C1 1620536366 1170817182 /nfs/dbraw/zinc/81/71/82/1170817182.db2.gz SOPIREYLFSGYQS-QMMMGPOBSA-N 0 1 191.238 0.012 10 30 ACEEMN CC#CCN1CC[C@H](c2nn[nH]n2)C1 1620536366 1170817202 /nfs/dbraw/zinc/81/72/02/1170817202.db2.gz SOPIREYLFSGYQS-QMMMGPOBSA-N 0 1 191.238 0.012 10 30 ACEEMN CCC#C[C@H](C)N[C@H]1COC[C@H]1OC 1618402278 1170818498 /nfs/dbraw/zinc/81/84/98/1170818498.db2.gz YTQXAKCKPPINKQ-GARJFASQSA-N 0 1 197.278 0.792 10 30 ACEEMN C=CCNC(=O)c1cnncc1O 1618498797 1170818644 /nfs/dbraw/zinc/81/86/44/1170818644.db2.gz DOIYQANYKPUSCP-UHFFFAOYSA-N 0 1 179.179 0.098 10 30 ACEEMN CC#CC[N@H+]1CC[C@@H](c2nnn[n-]2)C1 1620536365 1170820037 /nfs/dbraw/zinc/82/00/37/1170820037.db2.gz SOPIREYLFSGYQS-MRVPVSSYSA-N 0 1 191.238 0.012 10 30 ACEEMN CC#CCN1CC[C@@H](c2nn[nH]n2)C1 1620536365 1170820062 /nfs/dbraw/zinc/82/00/62/1170820062.db2.gz SOPIREYLFSGYQS-MRVPVSSYSA-N 0 1 191.238 0.012 10 30 ACEEMN C=CCC1(O)CN(Cc2cnc[nH]2)C1 1621566917 1170826776 /nfs/dbraw/zinc/82/67/76/1170826776.db2.gz YIUKZOYWSNMBHO-UHFFFAOYSA-N 0 1 193.250 0.533 10 30 ACEEMN C=C(C)CNC(=O)c1cnncc1O 1625647219 1170835731 /nfs/dbraw/zinc/83/57/31/1170835731.db2.gz IACJBHYPMHOIGG-UHFFFAOYSA-N 0 1 193.206 0.488 10 30 ACEEMN C#CCNC(=O)CCc1cc(C)[nH]n1 1623979163 1170830335 /nfs/dbraw/zinc/83/03/35/1170830335.db2.gz OBUSDUGHQUQGKF-UHFFFAOYSA-N 0 1 191.234 0.400 10 30 ACEEMN C#C[C@@H](CC)NC(=O)c1[nH]ncc1F 1623385017 1170830521 /nfs/dbraw/zinc/83/05/21/1170830521.db2.gz QXEQRIPIQATLJB-LURJTMIESA-N 0 1 195.197 0.690 10 30 ACEEMN C#C[C@H](CC)NC(=O)c1[nH]ncc1F 1623385019 1170831337 /nfs/dbraw/zinc/83/13/37/1170831337.db2.gz QXEQRIPIQATLJB-ZCFIWIBFSA-N 0 1 195.197 0.690 10 30 ACEEMN C=C[C@H](C)NC(=O)c1[nH]ncc1F 1622865239 1170831354 /nfs/dbraw/zinc/83/13/54/1170831354.db2.gz IEMWUTVPTNFWRM-YFKPBYRVSA-N 0 1 183.186 0.853 10 30 ACEEMN C=C[C@@H](C)NC(=O)c1[nH]ncc1F 1622865238 1170831623 /nfs/dbraw/zinc/83/16/23/1170831623.db2.gz IEMWUTVPTNFWRM-RXMQYKEDSA-N 0 1 183.186 0.853 10 30 ACEEMN C=CCONC(=O)c1n[nH]cc1F 1624260575 1170832748 /nfs/dbraw/zinc/83/27/48/1170832748.db2.gz WVDKCPJVXWWCDQ-UHFFFAOYSA-N 0 1 185.158 0.396 10 30 ACEEMN C=CCONC(=O)c1cn[nH]c(=O)c1 1624256306 1170834049 /nfs/dbraw/zinc/83/40/49/1170834049.db2.gz SJTDHXMVLSYBPA-UHFFFAOYSA-N 0 1 195.178 0.030 10 30 ACEEMN C=C[C@H](C)O[N-]C(=O)[C@H]1CC[N@@H+]1CC 1628287298 1170837704 /nfs/dbraw/zinc/83/77/04/1170837704.db2.gz RWNRBEABFNCGDC-DTWKUNHWSA-N 0 1 198.266 0.703 10 30 ACEEMN C=C[C@@H](C)O[N-]C(=O)[C@H]1CC[N@@H+]1CC 1628287300 1170838097 /nfs/dbraw/zinc/83/80/97/1170838097.db2.gz RWNRBEABFNCGDC-RKDXNWHRSA-N 0 1 198.266 0.703 10 30 ACEEMN C=CCONC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 1627707442 1170837821 /nfs/dbraw/zinc/83/78/21/1170837821.db2.gz MTKVRYGQSBCELQ-HLTSFMKQSA-N 0 1 197.234 0.788 10 30 ACEEMN C#CCNC(=O)c1cccc2nc[nH]c12 1628302818 1170838046 /nfs/dbraw/zinc/83/80/46/1170838046.db2.gz YGSHAQQPFZMJLD-UHFFFAOYSA-N 0 1 199.213 0.926 10 30 ACEEMN C=C(C)CO[N-]C(=O)[C@@H]1CC[N@@H+]1CC 1628318224 1170838331 /nfs/dbraw/zinc/83/83/31/1170838331.db2.gz FUTNFFPGUGLSHK-VIFPVBQESA-N 0 1 198.266 0.705 10 30 ACEEMN C=C[C@@H](C)O[N-]C(=O)[C@@H]1CC[N@@H+]1CC 1628287297 1170838878 /nfs/dbraw/zinc/83/88/78/1170838878.db2.gz RWNRBEABFNCGDC-BDAKNGLRSA-N 0 1 198.266 0.703 10 30 ACEEMN C=C(C)CO[N-]C(=O)[C@H]1CC[N@@H+]1CC 1628318223 1170839171 /nfs/dbraw/zinc/83/91/71/1170839171.db2.gz FUTNFFPGUGLSHK-SECBINFHSA-N 0 1 198.266 0.705 10 30 ACEEMN CC#CC(=O)NCc1n[nH]c(CC)n1 1628395085 1170839414 /nfs/dbraw/zinc/83/94/14/1170839414.db2.gz DOEOBRHUPDMUDD-UHFFFAOYSA-N 0 1 192.222 0.007 10 30 ACEEMN N#CC1(NC(=O)c2[nH]ncc2F)CC1 1627937886 1170839869 /nfs/dbraw/zinc/83/98/69/1170839869.db2.gz NNOMFLOZMXOQDS-UHFFFAOYSA-N 0 1 194.169 0.335 10 30 ACEEMN C=C[C@H](C)O[N-]C(=O)[C@@H]1CC[N@@H+]1CC 1628287299 1170840185 /nfs/dbraw/zinc/84/01/85/1170840185.db2.gz RWNRBEABFNCGDC-IUCAKERBSA-N 0 1 198.266 0.703 10 30 ACEEMN Cc1cc(CCC(=O)NCC#N)n[nH]1 1632150858 1170845332 /nfs/dbraw/zinc/84/53/32/1170845332.db2.gz NKWNGCBMBPHNES-UHFFFAOYSA-N 0 1 192.222 0.291 10 30 ACEEMN C=CCO[N-]C(=O)[C@@H]1CC[N@@H+]1CC 1635646989 1170848480 /nfs/dbraw/zinc/84/84/80/1170848480.db2.gz XNXWVCICHMFRJK-QMMMGPOBSA-N 0 1 184.239 0.314 10 30 ACEEMN C=CCO[N-]C(=O)[C@H]1CC[N@@H+]1CC 1635646988 1170849328 /nfs/dbraw/zinc/84/93/28/1170849328.db2.gz XNXWVCICHMFRJK-MRVPVSSYSA-N 0 1 184.239 0.314 10 30 ACEEMN C=CCN(C)C(=O)[C@H]1CCN1CC 1634541336 1170849467 /nfs/dbraw/zinc/84/94/67/1170849467.db2.gz ACTQOGRIGYVNSS-SECBINFHSA-N 0 1 182.267 0.725 10 30 ACEEMN C=CCN(C)C(=O)[C@@H]1CCN1CC 1634541337 1170850194 /nfs/dbraw/zinc/85/01/94/1170850194.db2.gz ACTQOGRIGYVNSS-VIFPVBQESA-N 0 1 182.267 0.725 10 30 ACEEMN C#CC(=O)NCc1ccc2nc[nH]c2c1 1638703782 1170852549 /nfs/dbraw/zinc/85/25/49/1170852549.db2.gz IILKYUVYNNCLAH-UHFFFAOYSA-N 0 1 199.213 0.812 10 30 ACEEMN C#CCN(C)C(=O)[C@@H]1CCN1CC 1638461966 1170853256 /nfs/dbraw/zinc/85/32/56/1170853256.db2.gz XAPNFSDGGJUXOI-VIFPVBQESA-N 0 1 180.251 0.172 10 30 ACEEMN C#CCN(C)C(=O)[C@H]1CCN1CC 1638461964 1170854212 /nfs/dbraw/zinc/85/42/12/1170854212.db2.gz XAPNFSDGGJUXOI-SECBINFHSA-N 0 1 180.251 0.172 10 30 ACEEMN CC#CCNC(=O)c1[nH]ncc1F 1637575550 1170855573 /nfs/dbraw/zinc/85/55/73/1170855573.db2.gz FYYJJZRWNUZUQE-UHFFFAOYSA-N 0 1 181.170 0.302 10 30 ACEEMN C#CCONC(=O)[C@@H](CC)[C@H](C)O 1638767442 1170856091 /nfs/dbraw/zinc/85/60/91/1170856091.db2.gz ZDFUJUNZRRFCQE-YUMQZZPRSA-N 0 1 185.223 0.074 10 30 ACEEMN C#CCONC(=O)[C@H](CC)[C@@H](C)O 1638767439 1170856259 /nfs/dbraw/zinc/85/62/59/1170856259.db2.gz ZDFUJUNZRRFCQE-HTQZYQBOSA-N 0 1 185.223 0.074 10 30 ACEEMN C#CCONC(=O)[C@@H](CC)[C@@H](C)O 1638767441 1170856389 /nfs/dbraw/zinc/85/63/89/1170856389.db2.gz ZDFUJUNZRRFCQE-SFYZADRCSA-N 0 1 185.223 0.074 10 30 ACEEMN C#CCONC(=O)[C@H](CC)[C@H](C)O 1638767440 1170856506 /nfs/dbraw/zinc/85/65/06/1170856506.db2.gz ZDFUJUNZRRFCQE-JGVFFNPUSA-N 0 1 185.223 0.074 10 30 ACEEMN C#CC(=O)NCc1ccc2cncn2c1 1641634144 1170862107 /nfs/dbraw/zinc/86/21/07/1170862107.db2.gz MFOTVHZREPBGCW-UHFFFAOYSA-N 0 1 199.213 0.584 10 30 ACEEMN CC#CCN(C)C(=O)[C@H]1CCN1CC 1641702667 1170863504 /nfs/dbraw/zinc/86/35/04/1170863504.db2.gz VRWMLJNRJKHABQ-SNVBAGLBSA-N 0 1 194.278 0.562 10 30 ACEEMN CC#CCN(C)C(=O)[C@@H]1CCN1CC 1641702666 1170863765 /nfs/dbraw/zinc/86/37/65/1170863765.db2.gz VRWMLJNRJKHABQ-JTQLQIEISA-N 0 1 194.278 0.562 10 30 ACEEMN CCc1ncc(CNC(=O)CC#N)[nH]1 1646324970 1170882196 /nfs/dbraw/zinc/88/21/96/1170882196.db2.gz GLNMHSYAMIUQDJ-UHFFFAOYSA-N 0 1 192.222 0.502 10 30 ACEEMN C=C[C@@H](C)NCc1cnnn1CC 1650760898 1170889087 /nfs/dbraw/zinc/88/90/87/1170889087.db2.gz LYYVGRMRHDMCFN-MRVPVSSYSA-N 0 1 180.255 0.962 10 30 ACEEMN C=C[C@H](C)NCc1cnnn1CC 1650760899 1170889630 /nfs/dbraw/zinc/88/96/30/1170889630.db2.gz LYYVGRMRHDMCFN-QMMMGPOBSA-N 0 1 180.255 0.962 10 30 ACEEMN C=C(C)[C@@H](CO)Sc1c[nH]nn1 1651834688 1170893893 /nfs/dbraw/zinc/89/38/93/1170893893.db2.gz ZFRXXHCLKGHCAL-ZCFIWIBFSA-N 0 1 185.252 0.834 10 30 ACEEMN C=C(C)[C@H](CO)Sc1c[nH]nn1 1651834681 1170894792 /nfs/dbraw/zinc/89/47/92/1170894792.db2.gz ZFRXXHCLKGHCAL-LURJTMIESA-N 0 1 185.252 0.834 10 30 ACEEMN CCC#C[C@H](C)N1CCNC(=O)CC1 1653311294 1170905444 /nfs/dbraw/zinc/90/54/44/1170905444.db2.gz FRRXVTXDHNCGFE-JTQLQIEISA-N 0 1 194.278 0.610 10 30 ACEEMN 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AAWDTFYIWXDQLC-SFYZADRCSA-N 0 1 181.239 0.014 10 30 ACEEMN CCCN1CCN(C)[C@@H](CC#N)C1 250053405 571702389 /nfs/dbraw/zinc/70/23/89/571702389.db2.gz WMEDPSMXMFVURJ-JTQLQIEISA-N 0 1 181.283 0.926 10 30 ACEEMN C[N+](C)(C)[C@H](Cc1cnc[nH]1)C(=O)[O-] 13507859 571703077 /nfs/dbraw/zinc/70/30/77/571703077.db2.gz GPPYTCRVKHULJH-MRVPVSSYSA-O 0 1 198.246 0.112 10 30 endogenous,in-man ACEEMN C#C[C@H](C)NC/C=C/C(=O)OC 393385171 571703186 /nfs/dbraw/zinc/70/31/86/571703186.db2.gz PXKRJRXQDZUHHJ-GJIOHYHPSA-N 0 1 167.208 0.327 10 30 ACEEMN CC[C@H](CC#N)NC[C@H]1CCC(=O)N1 70628363 571703384 /nfs/dbraw/zinc/70/33/84/571703384.db2.gz NEXUCQPXHOHONU-RKDXNWHRSA-N 0 1 195.266 0.547 10 30 ACEEMN C=C(Cl)CNC[C@H]1CCC(=O)N1 70628463 571703651 /nfs/dbraw/zinc/70/36/51/571703651.db2.gz LXPBIYIQTCNIRY-SSDOTTSWSA-N 0 1 188.658 0.607 10 30 ACEEMN C#C[C@H](C)NC/C=C\C(=O)OC 393385174 571704133 /nfs/dbraw/zinc/70/41/33/571704133.db2.gz PXKRJRXQDZUHHJ-SLGIHZDVSA-N 0 1 167.208 0.327 10 30 ACEEMN CC[C@@H](CC#N)NC[C@H]1CCC(=O)N1 70628362 571704300 /nfs/dbraw/zinc/70/43/00/571704300.db2.gz NEXUCQPXHOHONU-DTWKUNHWSA-N 0 1 195.266 0.547 10 30 ACEEMN C=C(Cl)CNC[C@@H]1CCC(=O)N1 70628462 571705018 /nfs/dbraw/zinc/70/50/18/571705018.db2.gz LXPBIYIQTCNIRY-ZETCQYMHSA-N 0 1 188.658 0.607 10 30 ACEEMN C[C@@H](C#N)CNC[C@@H]1CCC(=O)N1 70628493 571705123 /nfs/dbraw/zinc/70/51/23/571705123.db2.gz AAWDTFYIWXDQLC-YUMQZZPRSA-N 0 1 181.239 0.014 10 30 ACEEMN C[C@H](C#N)CNC[C@H]1CCC(=O)N1 70628494 571705508 /nfs/dbraw/zinc/70/55/08/571705508.db2.gz AAWDTFYIWXDQLC-HTQZYQBOSA-N 0 1 181.239 0.014 10 30 ACEEMN C[C@@H](C#N)CNC[C@H]1CCC(=O)N1 70628495 571705588 /nfs/dbraw/zinc/70/55/88/571705588.db2.gz AAWDTFYIWXDQLC-JGVFFNPUSA-N 0 1 181.239 0.014 10 30 ACEEMN C[C@H](C#N)CNC[C@H]1COCCO1 38061600 571708712 /nfs/dbraw/zinc/70/87/12/571708712.db2.gz BKOHUCATKGKPFZ-BDAKNGLRSA-N 0 1 184.239 0.151 10 30 ACEEMN C[C@H](C#N)CNC[C@@H]1COCCO1 38061598 571709138 /nfs/dbraw/zinc/70/91/38/571709138.db2.gz BKOHUCATKGKPFZ-RKDXNWHRSA-N 0 1 184.239 0.151 10 30 ACEEMN CCOC(=O)CCC1C(=O)ON=C1C 104619246 571709534 /nfs/dbraw/zinc/70/95/34/571709534.db2.gz ZWEPUAPGUWCLGS-SSDOTTSWSA-N 0 1 199.206 0.879 10 30 ACEEMN C#CCn1ccc(CNC2CC2)n1 70632097 571710357 /nfs/dbraw/zinc/71/03/57/571710357.db2.gz BESMSZIWSCRKBI-UHFFFAOYSA-N 0 1 175.235 0.768 10 30 ACEEMN C=CCn1ccc(CNCCOC)n1 70632160 571711241 /nfs/dbraw/zinc/71/12/41/571711241.db2.gz QDWWVZGQEZKFLN-UHFFFAOYSA-N 0 1 195.266 0.805 10 30 ACEEMN CN1CCn2c(CC#N)cnc2C1 214134988 571720075 /nfs/dbraw/zinc/72/00/75/571720075.db2.gz ZQMFVXQKDUCCOD-UHFFFAOYSA-N 0 1 176.223 0.395 10 30 ACEEMN C#CCn1cc(C(=O)[C@@H](C)N)cn1 214151075 571722897 /nfs/dbraw/zinc/72/28/97/571722897.db2.gz HHCKQJZOSKMMQD-SSDOTTSWSA-N 0 1 177.207 0.046 10 30 ACEEMN C#CCn1cc(C(=O)[C@H](C)N)cn1 214151024 571723031 /nfs/dbraw/zinc/72/30/31/571723031.db2.gz HHCKQJZOSKMMQD-ZETCQYMHSA-N 0 1 177.207 0.046 10 30 ACEEMN C#CCN(CC#C)C1CC1 23805406 571723992 /nfs/dbraw/zinc/72/39/92/571723992.db2.gz WURBNNSVYRRJEY-UHFFFAOYSA-N 0 1 133.194 0.717 10 30 ACEEMN CC[C@H](COC)N[C@H](C)/C(N)=N/O 70659422 571724987 /nfs/dbraw/zinc/72/49/87/571724987.db2.gz WUZBMWXPLFQNHD-RNFRBKRXSA-N 0 1 189.259 0.136 10 30 ACEEMN CCC[C@@H](COC)NC/C(N)=N/O 70659443 571726139 /nfs/dbraw/zinc/72/61/39/571726139.db2.gz XIVUDMXDTHOIDW-ZETCQYMHSA-N 0 1 189.259 0.138 10 30 ACEEMN CCC[C@H](COC)N/C(N)=N/O 70659802 571725815 /nfs/dbraw/zinc/72/58/15/571725815.db2.gz DPEVUPBMOUALRU-ZCFIWIBFSA-N 0 1 175.232 0.095 10 30 ACEEMN CCC[C@H](COC)NC/C(N)=N/O 70659444 571726082 /nfs/dbraw/zinc/72/60/82/571726082.db2.gz XIVUDMXDTHOIDW-SSDOTTSWSA-N 0 1 189.259 0.138 10 30 ACEEMN CC[C@@H](COC)N[C@H](C)/C(N)=N/O 70659421 571725985 /nfs/dbraw/zinc/72/59/85/571725985.db2.gz WUZBMWXPLFQNHD-RQJHMYQMSA-N 0 1 189.259 0.136 10 30 ACEEMN CC[C@@H](COC)N[C@@H](C)/C(N)=N/O 70659419 571725992 /nfs/dbraw/zinc/72/59/92/571725992.db2.gz WUZBMWXPLFQNHD-BQBZGAKWSA-N 0 1 189.259 0.136 10 30 ACEEMN CC[C@H](COC)N[C@@H](C)/C(N)=N/O 70659420 571726042 /nfs/dbraw/zinc/72/60/42/571726042.db2.gz WUZBMWXPLFQNHD-NKWVEPMBSA-N 0 1 189.259 0.136 10 30 ACEEMN NC(=O)c1coc(C=NO)c1 393405214 571727718 /nfs/dbraw/zinc/72/77/18/571727718.db2.gz HXPWVQDPVYQUJN-UHFFFAOYSA-N 0 1 154.125 0.187 10 30 ACEEMN N#Cc1cc([C@H](O)C[NH3+])ccc1[O-] 214176155 571728258 /nfs/dbraw/zinc/72/82/58/571728258.db2.gz AHYANDNMKCEXPN-SECBINFHSA-N 0 1 178.191 0.256 10 30 ACEEMN CCCC[N@H+]1CCC[C@H]1/C(N)=N/O 70661498 571728331 /nfs/dbraw/zinc/72/83/31/571728331.db2.gz SWQKGRRNRWEENW-QMMMGPOBSA-N 0 1 185.271 0.997 10 30 ACEEMN N#Cc1cc([C@@H](O)C[NH3+])ccc1[O-] 214176204 571728348 /nfs/dbraw/zinc/72/83/48/571728348.db2.gz AHYANDNMKCEXPN-VIFPVBQESA-N 0 1 178.191 0.256 10 30 ACEEMN CN(CCC#N)C(C)(C)CCO 687798714 571729558 /nfs/dbraw/zinc/72/95/58/571729558.db2.gz LDRUIJXWGBSCLP-UHFFFAOYSA-N 0 1 170.256 0.993 10 30 ACEEMN CCCCNC(=O)C#CCN(C)C 388673465 571730295 /nfs/dbraw/zinc/73/02/95/571730295.db2.gz YOOQNSQFQIZWGC-UHFFFAOYSA-N 0 1 182.267 0.468 10 30 ACEEMN N#Cc1n[nH]c2c1CCN2 24371499 571730689 /nfs/dbraw/zinc/73/06/89/571730689.db2.gz FZVRCOYLEJAMPN-UHFFFAOYSA-N 0 1 134.142 0.249 10 30 ACEEMN C=CCn1cc(C(=O)[C@@H](C)N)cn1 214213268 571732604 /nfs/dbraw/zinc/73/26/04/571732604.db2.gz GTYPGNKQXVZRHM-SSDOTTSWSA-N 0 1 179.223 0.599 10 30 ACEEMN C=CCn1nccc1C(=O)[C@@H](C)N 214213128 571733853 /nfs/dbraw/zinc/73/38/53/571733853.db2.gz MFTFYGDODRQOHB-SSDOTTSWSA-N 0 1 179.223 0.599 10 30 ACEEMN C=CCn1cc(C(=O)[C@H](C)N)cn1 214213212 571734194 /nfs/dbraw/zinc/73/41/94/571734194.db2.gz GTYPGNKQXVZRHM-ZETCQYMHSA-N 0 1 179.223 0.599 10 30 ACEEMN C=CCn1nccc1C(=O)CNC 214212542 571734406 /nfs/dbraw/zinc/73/44/06/571734406.db2.gz SSKMZFARYQUVAV-UHFFFAOYSA-N 0 1 179.223 0.471 10 30 ACEEMN C=CCn1cc(C(=O)CNC)cn1 214212628 571734425 /nfs/dbraw/zinc/73/44/25/571734425.db2.gz QRUHLKDAVCYDPR-UHFFFAOYSA-N 0 1 179.223 0.471 10 30 ACEEMN C[C@@H](CC#N)NC[C@H](O)C1CC1 70886120 571734830 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C[C@H]1C[C@@H]1C[N@@H+](C)C/C(N)=N/O 82648708 572068747 /nfs/dbraw/zinc/06/87/47/572068747.db2.gz QHESMNVPUONOEH-NKWVEPMBSA-N 0 1 171.244 0.321 10 30 ACEEMN C[C@H]1C[C@@H]1CN(C)C/C(N)=N/O 82648708 572068748 /nfs/dbraw/zinc/06/87/48/572068748.db2.gz QHESMNVPUONOEH-NKWVEPMBSA-N 0 1 171.244 0.321 10 30 ACEEMN CCC[C@@H](C)N(C)C/C(N)=N/O 36790758 572071275 /nfs/dbraw/zinc/07/12/75/572071275.db2.gz KQHFDUMRBUUQRW-SSDOTTSWSA-N 0 1 173.260 0.853 10 30 ACEEMN CCC[C@H](C)N(C)C/C(N)=N/O 36790760 572071496 /nfs/dbraw/zinc/07/14/96/572071496.db2.gz KQHFDUMRBUUQRW-ZETCQYMHSA-N 0 1 173.260 0.853 10 30 ACEEMN CSC1(CNC/C(N)=N/O)CC1 235101432 572072199 /nfs/dbraw/zinc/07/21/99/572072199.db2.gz PHOOUGOCSWSDKV-UHFFFAOYSA-N 0 1 189.284 0.218 10 30 ACEEMN C[C@H](C#N)CNC[C@@H]1CCCO1 36984820 572077693 /nfs/dbraw/zinc/07/76/93/572077693.db2.gz CDCVSKLUJOSCEM-BDAKNGLRSA-N 0 1 168.240 0.915 10 30 ACEEMN CN1CCN([C@H]2CCC/C2=N\O)CC1 22942505 572078195 /nfs/dbraw/zinc/07/81/95/572078195.db2.gz 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ILVJYPZLXHDJCB-UHFFFAOYSA-N 0 1 121.143 0.784 10 30 ACEEMN CNC(=NN)c1cc(C)ccc1OC 52944038 572409470 /nfs/dbraw/zinc/40/94/70/572409470.db2.gz VEVDYHHHBYXJFR-UHFFFAOYSA-N 0 1 193.250 0.843 10 30 ACEEMN C#CCN[C@@H](C)c1cncnc1 307282504 572412894 /nfs/dbraw/zinc/41/28/94/572412894.db2.gz LCDQZRIQDJWDNK-QMMMGPOBSA-N 0 1 161.208 0.760 10 30 ACEEMN C#CCNC(=O)C[N@@H+]1C[C@@H](C)[C@@H]1C 307203022 572411407 /nfs/dbraw/zinc/41/14/07/572411407.db2.gz DQHCRMATZGPJHF-BDAKNGLRSA-N 0 1 180.251 0.076 10 30 ACEEMN C#CCNC(=O)CN1C[C@@H](C)[C@@H]1C 307203022 572411409 /nfs/dbraw/zinc/41/14/09/572411409.db2.gz DQHCRMATZGPJHF-BDAKNGLRSA-N 0 1 180.251 0.076 10 30 ACEEMN C#CCNCC(=O)N1CCC(C)(C)C1 87253570 572412036 /nfs/dbraw/zinc/41/20/36/572412036.db2.gz RGNSGWPDLDQRJN-UHFFFAOYSA-N 0 1 194.278 0.468 10 30 ACEEMN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)C[C@H](O)C1 307206291 572413374 /nfs/dbraw/zinc/41/33/74/572413374.db2.gz HMERWJCFQWJMTO-XHNCKOQMSA-N 0 1 199.250 0.328 10 30 ACEEMN C#CCN(C)[C@@H](C)C#C 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/nfs/dbraw/zinc/51/55/87/572515587.db2.gz RKJHCLDNLGWRLQ-RKDXNWHRSA-N 0 1 199.250 0.472 10 30 ACEEMN C=C(C)[C@@H](O)[C@H]1CN2CCC[N@@H+]1CC2 307471701 572516177 /nfs/dbraw/zinc/51/61/77/572516177.db2.gz XYHJNDCGOYUPMP-GHMZBOCLSA-N 0 1 196.294 0.313 10 30 ACEEMN C[C@@H](C=O)N(C)CC[C@H]1CCNC1=O 714468769 572516512 /nfs/dbraw/zinc/51/65/12/572516512.db2.gz TYTVAQVSRIQVLV-DTWKUNHWSA-N 0 1 198.266 0.032 10 30 ACEEMN C[C@H](C=O)N(C)CC[C@H]1CCNC1=O 714468776 572516742 /nfs/dbraw/zinc/51/67/42/572516742.db2.gz TYTVAQVSRIQVLV-RKDXNWHRSA-N 0 1 198.266 0.032 10 30 ACEEMN C[C@@H](C=O)N(C)CC[C@@H]1CCNC1=O 714468772 572516851 /nfs/dbraw/zinc/51/68/51/572516851.db2.gz TYTVAQVSRIQVLV-IUCAKERBSA-N 0 1 198.266 0.032 10 30 ACEEMN CC/N=C/CC[C@H]([NH3+])C(=O)[O-] 238281016 572518228 /nfs/dbraw/zinc/51/82/28/572518228.db2.gz NTBSIIYDTRHLGV-HOITVRGQSA-N 0 1 158.201 0.269 10 30 ACEEMN C#CCNCc1cc(CC)nn1C 84243533 572518166 /nfs/dbraw/zinc/51/81/66/572518166.db2.gz RLPQLQSAWDMMGS-UHFFFAOYSA-N 0 1 177.251 0.705 10 30 ACEEMN C#CCNCc1cc(C)nn1CC 84243531 572519171 /nfs/dbraw/zinc/51/91/71/572519171.db2.gz MCKSLTKURGZGRV-UHFFFAOYSA-N 0 1 177.251 0.934 10 30 ACEEMN C=C[C@H](C(=O)[O-])[N@H+]1CCOC[C@@H](C)C1 307449783 572519658 /nfs/dbraw/zinc/51/96/58/572519658.db2.gz MZLGMOLJZUGLJA-DTWKUNHWSA-N 0 1 199.250 0.594 10 30 ACEEMN C#CC(=O)N1CCN(CC)C[C@H]1C 307404152 572519955 /nfs/dbraw/zinc/51/99/55/572519955.db2.gz CJMOQCFMTDIAOB-SECBINFHSA-N 0 1 180.251 0.172 10 30 ACEEMN CC(C)(C)C#CCN[C@H]1COC[C@@H]1O 307403879 572521121 /nfs/dbraw/zinc/52/11/21/572521121.db2.gz CFIOKJVRZIJEKC-UWVGGRQHSA-N 0 1 197.278 0.385 10 30 ACEEMN CNCC(=O)c1c(C)c(C#N)nn1C 74269736 572521171 /nfs/dbraw/zinc/52/11/71/572521171.db2.gz YGDYBKNGXMGYKA-UHFFFAOYSA-N 0 1 192.222 0.002 10 30 ACEEMN CCN[C@@H](C(=O)NO)c1ccccc1 238284397 572521710 /nfs/dbraw/zinc/52/17/10/572521710.db2.gz JAHRNDKPMZOXFS-SECBINFHSA-N 0 1 194.234 0.843 10 30 ACEEMN CC[N@@H+]1CC(=NO)[C@@H](C)C1 307785985 572522728 /nfs/dbraw/zinc/52/27/28/572522728.db2.gz DIYNWPWMEFUQLY-LURJTMIESA-N 0 1 142.202 0.788 10 30 ACEEMN Cc1nonc1-c1ncc(CC#N)[nH]1 74276503 572525246 /nfs/dbraw/zinc/52/52/46/572525246.db2.gz RDJZCCRNJMITRY-UHFFFAOYSA-N 0 1 189.178 0.834 10 30 ACEEMN Cc1nnc(-c2ncc(CC#N)[nH]2)o1 74276501 572525690 /nfs/dbraw/zinc/52/56/90/572525690.db2.gz WRJYHCYQHFRPLJ-UHFFFAOYSA-N 0 1 189.178 0.834 10 30 ACEEMN N[C@@H](C=O)Cc1cnc2ccccn12 74276132 572526634 /nfs/dbraw/zinc/52/66/34/572526634.db2.gz KBWOLLREJBZGHI-MRVPVSSYSA-N 0 1 189.218 0.403 10 30 ACEEMN N[C@H](C=O)Cc1cnc2ccccn12 74276130 572527260 /nfs/dbraw/zinc/52/72/60/572527260.db2.gz KBWOLLREJBZGHI-QMMMGPOBSA-N 0 1 189.218 0.403 10 30 ACEEMN C[C@H](C#N)c1nnc2n1CCN(C)C2 74272415 572527717 /nfs/dbraw/zinc/52/77/17/572527717.db2.gz FFKBPMQZJVEIQP-SSDOTTSWSA-N 0 1 191.238 0.351 10 30 ACEEMN CN[C@@H](C#N)CSc1nnc(C)[nH]1 45366870 572528261 /nfs/dbraw/zinc/52/82/61/572528261.db2.gz XGGFRSRNMMFSKN-LURJTMIESA-N 0 1 197.267 0.317 10 30 ACEEMN N#CCc1cnc(-c2ncsn2)[nH]1 74272958 572529675 /nfs/dbraw/zinc/52/96/75/572529675.db2.gz BQHVCEDZRCQBEA-UHFFFAOYSA-N 0 1 191.219 0.994 10 30 ACEEMN C[C@@H](CC#N)N(C)C[C@@H](C)C(N)=O 63095620 572529744 /nfs/dbraw/zinc/52/97/44/572529744.db2.gz CWMJPJJHBPIJKQ-SFYZADRCSA-N 0 1 183.255 0.342 10 30 ACEEMN Cc1n[nH]cc1-c1nc(CC#N)no1 74276531 572530934 /nfs/dbraw/zinc/53/09/34/572530934.db2.gz BDQGXGLSVIYNTJ-UHFFFAOYSA-N 0 1 189.178 0.834 10 30 ACEEMN C#CC[N@H+](C)[C@H]1CC[C@@H]1C(=O)[O-] 307432902 572532370 /nfs/dbraw/zinc/53/23/70/572532370.db2.gz IZVOHGJVDFMIKR-YUMQZZPRSA-N 0 1 167.208 0.415 10 30 ACEEMN C=C[C@@H](CC)[C@@H](N)C(=O)OC 238290088 572532490 /nfs/dbraw/zinc/53/24/90/572532490.db2.gz ODZKLZMHBYMECK-NKWVEPMBSA-N 0 1 157.213 0.699 10 30 ACEEMN CC(C)(C)C#CCN[C@@H]1COC[C@@H]1O 307403895 572534083 /nfs/dbraw/zinc/53/40/83/572534083.db2.gz CFIOKJVRZIJEKC-ZJUUUORDSA-N 0 1 197.278 0.385 10 30 ACEEMN C=C[C@H](C)N(C)[C@@H]1CCN(C)C1=O 307458876 572534777 /nfs/dbraw/zinc/53/47/77/572534777.db2.gz AAFAWUKNIAMMJF-DTWKUNHWSA-N 0 1 182.267 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/nfs/dbraw/zinc/53/59/79/572535979.db2.gz SYCASCRINKOCGR-SECBINFHSA-N 0 1 197.234 0.185 10 30 ACEEMN CC(C)(C)C#CCN[C@H]1COC[C@H]1O 307403886 572537364 /nfs/dbraw/zinc/53/73/64/572537364.db2.gz CFIOKJVRZIJEKC-VHSXEESVSA-N 0 1 197.278 0.385 10 30 ACEEMN N#CCC[N@@H+]1CC[C@@H](CC(=O)[O-])C1 84380784 572536730 /nfs/dbraw/zinc/53/67/30/572536730.db2.gz PANJLKBMEICZTI-QMMMGPOBSA-N 0 1 182.223 0.697 10 30 ACEEMN C[N@@H+](CCC=O)C[C@@H]1CCC[C@H]1O 689661418 572536731 /nfs/dbraw/zinc/53/67/31/572536731.db2.gz WVXAWMPSTRHOSH-VHSXEESVSA-N 0 1 185.267 0.668 10 30 ACEEMN C[N@@H+](CCC=O)C[C@H]1CCC[C@@H]1O 689661422 572536879 /nfs/dbraw/zinc/53/68/79/572536879.db2.gz WVXAWMPSTRHOSH-ZJUUUORDSA-N 0 1 185.267 0.668 10 30 ACEEMN C#CCC[N@@H+]1CC[C@@H](CC(=O)[O-])C1 84380702 572537133 /nfs/dbraw/zinc/53/71/33/572537133.db2.gz GAMFBPAPRDMWHC-VIFPVBQESA-N 0 1 181.235 0.806 10 30 ACEEMN C[N@@H+](CCC=O)C[C@H]1CCC[C@H]1O 689661413 572537270 /nfs/dbraw/zinc/53/72/70/572537270.db2.gz WVXAWMPSTRHOSH-NXEZZACHSA-N 0 1 185.267 0.668 10 30 ACEEMN C=C[C@H](C)[N@H+]1CCOC[C@@H]1CC(=O)[O-] 87507605 572537876 /nfs/dbraw/zinc/53/78/76/572537876.db2.gz ARCSEIYPLVWACB-IUCAKERBSA-N 0 1 199.250 0.736 10 30 ACEEMN CCCC(=O)C(C#N)C(=O)NC 308056512 572539861 /nfs/dbraw/zinc/53/98/61/572539861.db2.gz USSKADSCHSRXFR-LURJTMIESA-N 0 1 168.196 0.241 10 30 ACEEMN C#CC[N@H+](C[C@H](C)O)C[C@@H](C)C(=O)[O-] 251071022 572540062 /nfs/dbraw/zinc/54/00/62/572540062.db2.gz FJRQBXCXWQIDKD-BDAKNGLRSA-N 0 1 199.250 0.023 10 30 ACEEMN Cn1cnnc1-c1ncc(CC#N)[nH]1 74278077 572540133 /nfs/dbraw/zinc/54/01/33/572540133.db2.gz HERODLICSDHLGV-UHFFFAOYSA-N 0 1 188.194 0.271 10 30 ACEEMN C#CC[N@H+](C[C@H](C)O)C[C@H](C)C(=O)[O-] 251071025 572540223 /nfs/dbraw/zinc/54/02/23/572540223.db2.gz FJRQBXCXWQIDKD-IUCAKERBSA-N 0 1 199.250 0.023 10 30 ACEEMN C#CC(=O)N[C@@H](CC)c1nnc[nH]1 307561250 572541735 /nfs/dbraw/zinc/54/17/35/572541735.db2.gz YLSBGGACWXMNHJ-LURJTMIESA-N 0 1 178.195 0.005 10 30 ACEEMN C[C@H]1CN(C2CC2)CC1=NO 307794660 572542331 /nfs/dbraw/zinc/54/23/31/572542331.db2.gz MZWHCPTZUGUZIY-LURJTMIESA-N 0 1 154.213 0.931 10 30 ACEEMN C[C@H](C=O)N(C)CCCc1ncno1 714491221 572542533 /nfs/dbraw/zinc/54/25/33/572542533.db2.gz PDTWHWZAHGZGEE-MRVPVSSYSA-N 0 1 197.238 0.521 10 30 ACEEMN C[C@@H]1CN(C2CC2)CC1=NO 307794665 572542625 /nfs/dbraw/zinc/54/26/25/572542625.db2.gz MZWHCPTZUGUZIY-ZCFIWIBFSA-N 0 1 154.213 0.931 10 30 ACEEMN CC1(O)CN(CCCCC#N)C1 84357657 572543708 /nfs/dbraw/zinc/54/37/08/572543708.db2.gz SUJUJESXZCJHSR-UHFFFAOYSA-N 0 1 168.240 0.747 10 30 ACEEMN CCOC(C)=Nc1nnc[nH]1 307797092 572544022 /nfs/dbraw/zinc/54/40/22/572544022.db2.gz LQVDRWQSPKBHER-UHFFFAOYSA-N 0 1 154.173 0.891 10 30 ACEEMN CC[C@H](C)NC(=O)C#CCN(C)C 307574084 572544495 /nfs/dbraw/zinc/54/44/95/572544495.db2.gz GSQMZMYLGJVFQB-VIFPVBQESA-N 0 1 182.267 0.466 10 30 ACEEMN C[C@@H](C=O)N(C)CCCc1ncno1 714491223 572544382 /nfs/dbraw/zinc/54/43/82/572544382.db2.gz PDTWHWZAHGZGEE-QMMMGPOBSA-N 0 1 197.238 0.521 10 30 ACEEMN C#C[C@]1(O)CCN(CC#CC)C1 307523428 572545530 /nfs/dbraw/zinc/54/55/30/572545530.db2.gz CMTUHUNKIMRLCL-JTQLQIEISA-N 0 1 163.220 0.080 10 30 ACEEMN C[C@H](C=O)N(C)CCCc1cn[nH]c1 714494394 572548060 /nfs/dbraw/zinc/54/80/60/572548060.db2.gz DKCFICJUGUTSAM-SECBINFHSA-N 0 1 195.266 0.862 10 30 ACEEMN CCOC(OCC)[C@@H](C#N)CN 238312760 572548964 /nfs/dbraw/zinc/54/89/64/572548964.db2.gz OVCFJUPBRSUEHE-SSDOTTSWSA-N 0 1 172.228 0.484 10 30 ACEEMN N#CCc1cnc(-c2ccncn2)[nH]1 74281735 572549049 /nfs/dbraw/zinc/54/90/49/572549049.db2.gz LFLCXIIRMFZREP-UHFFFAOYSA-N 0 1 185.190 0.933 10 30 ACEEMN C[C@@H](C=O)N(C)CCCc1cn[nH]c1 714494397 572549495 /nfs/dbraw/zinc/54/94/95/572549495.db2.gz DKCFICJUGUTSAM-VIFPVBQESA-N 0 1 195.266 0.862 10 30 ACEEMN NC(=O)C(=NO)SC/C=C/Cl 307803983 572550650 /nfs/dbraw/zinc/55/06/50/572550650.db2.gz RYTNFXLILAIAHJ-XKTUNLHVSA-N 0 1 194.643 0.745 10 30 ACEEMN CCOC(OCC)[C@H](C#N)CN 238311371 572551213 /nfs/dbraw/zinc/55/12/13/572551213.db2.gz OVCFJUPBRSUEHE-ZETCQYMHSA-N 0 1 172.228 0.484 10 30 ACEEMN 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87579918 572574911 /nfs/dbraw/zinc/57/49/11/572574911.db2.gz OBGYBYUPOPWKDR-UHFFFAOYSA-N 0 1 199.217 0.916 10 30 ACEEMN C#CC(C)(C)[N@@H+](C)C[C@H](O)C=C 238336171 572575011 /nfs/dbraw/zinc/57/50/11/572575011.db2.gz RUZBGKMHTDIGNX-SECBINFHSA-N 0 1 167.252 0.877 10 30 ACEEMN C#CCN[C@@H](C)C(=O)N1CCCCC1 87555761 572575143 /nfs/dbraw/zinc/57/51/43/572575143.db2.gz VMDKXABPWNYPLB-JTQLQIEISA-N 0 1 194.278 0.610 10 30 ACEEMN CC#CC[N@H+]1C[C@H]2C[C@@]2(CO)C1 306236695 572575526 /nfs/dbraw/zinc/57/55/26/572575526.db2.gz FDYHZQSJCXJOON-ZJUUUORDSA-N 0 1 165.236 0.324 10 30 ACEEMN C#CCCNC[C@@H](C)C#N 69769609 572576106 /nfs/dbraw/zinc/57/61/06/572576106.db2.gz ZFVHCZSHEDXGIV-QMMMGPOBSA-N 0 1 136.198 0.759 10 30 ACEEMN N#C[C@@H]1C[C@@H](C(=O)[O-])[C@H](C2CC2)[NH2+]1 713314267 572576210 /nfs/dbraw/zinc/57/62/10/572576210.db2.gz ITRSCIWUIOHTDC-RNJXMRFFSA-N 0 1 180.207 0.351 10 30 ACEEMN C#CCCN[C@H](C)CC#N 69769895 572576476 /nfs/dbraw/zinc/57/64/76/572576476.db2.gz VCOOWSLCWMUYMQ-MRVPVSSYSA-N 0 1 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HLMOKOQGXOSQMW-UHFFFAOYSA-N 0 1 185.223 0.538 10 30 ACEEMN C#CC[N@H+](CCOC)C[C@H](C)C(=O)[O-] 71742000 572582006 /nfs/dbraw/zinc/58/20/06/572582006.db2.gz LZIVDHDVFJVCPT-VIFPVBQESA-N 0 1 199.250 0.289 10 30 ACEEMN C#CC[N@H+](CCOC)C[C@@H](C)C(=O)[O-] 71742001 572579851 /nfs/dbraw/zinc/57/98/51/572579851.db2.gz LZIVDHDVFJVCPT-SECBINFHSA-N 0 1 199.250 0.289 10 30 ACEEMN C#CC[N@H+](CC=C)C[C@H](C)C(=O)[O-] 71741966 572579905 /nfs/dbraw/zinc/57/99/05/572579905.db2.gz ATHZBMHXYQHXEC-VIFPVBQESA-N 0 1 181.235 0.828 10 30 ACEEMN C#CC[N@H+](C[C@@H](C)O)C[C@@H](C)C(=O)[O-] 71741949 572580141 /nfs/dbraw/zinc/58/01/41/572580141.db2.gz FJRQBXCXWQIDKD-RKDXNWHRSA-N 0 1 199.250 0.023 10 30 ACEEMN C=C(C)C[N@@H+](CCO)CCC(=O)[O-] 71740404 572580215 /nfs/dbraw/zinc/58/02/15/572580215.db2.gz XIYKIEKDLCJIKF-UHFFFAOYSA-N 0 1 187.239 0.332 10 30 ACEEMN C#CC[N@H+](CCC(=O)[O-])[C@@H](CC)CO 71741918 572580790 /nfs/dbraw/zinc/58/07/90/572580790.db2.gz UMCPKNMSHOVCJF-VIFPVBQESA-N 0 1 199.250 0.167 10 30 ACEEMN 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UXMRCXKXYLIPHG-NXEZZACHSA-N 0 1 184.283 0.169 10 30 ACEEMN C=C[C@@H](C)N1CC[C@](F)(CO)C1 306451986 572632689 /nfs/dbraw/zinc/63/26/89/572632689.db2.gz TWDDVLJQGWHJEW-RKDXNWHRSA-N 0 1 173.231 0.967 10 30 ACEEMN C#CC(=O)[C@H](N)C[C@@H](C)CC 307650329 572633187 /nfs/dbraw/zinc/63/31/87/572633187.db2.gz HMAKTPGYTFQXQC-JGVFFNPUSA-N 0 1 153.225 0.952 10 30 ACEEMN C#C[C@@H](NC)c1ccc(OC)nc1 306480723 572633449 /nfs/dbraw/zinc/63/34/49/572633449.db2.gz NFMACZKITACJAD-SECBINFHSA-N 0 1 176.219 0.984 10 30 ACEEMN C#CCN(C)C(=O)c1cnc(C)[nH]1 306421937 572633586 /nfs/dbraw/zinc/63/35/86/572633586.db2.gz AECKFFKRVWREBQ-UHFFFAOYSA-N 0 1 177.207 0.423 10 30 ACEEMN C=C[C@@H](C)N(C)[C@@H](C)C(N)=O 307624512 572634431 /nfs/dbraw/zinc/63/44/31/572634431.db2.gz FUXOHTWLDOGRCA-RQJHMYQMSA-N 0 1 156.229 0.367 10 30 ACEEMN C=C[C@H](C(=O)[O-])[N@@H+]1CCCOC[C@@H]1C 307691985 572635058 /nfs/dbraw/zinc/63/50/58/572635058.db2.gz QVQBQAZPTXPOMV-DTWKUNHWSA-N 0 1 199.250 0.736 10 30 ACEEMN C#CCC(=O)NCCc1cnc[nH]1 236406348 572635263 /nfs/dbraw/zinc/63/52/63/572635263.db2.gz YSJGXZOFXILVJC-UHFFFAOYSA-N 0 1 177.207 0.092 10 30 ACEEMN Cc1nc[nH]c1-c1noc(C#N)n1 74308983 572635562 /nfs/dbraw/zinc/63/55/62/572635562.db2.gz QMVJLGRPXRBXJV-UHFFFAOYSA-N 0 1 175.151 0.640 10 30 ACEEMN Cc1cc(-c2noc(C#N)n2)n[nH]1 74308985 572635637 /nfs/dbraw/zinc/63/56/37/572635637.db2.gz GKHNOBOGENNQBK-UHFFFAOYSA-N 0 1 175.151 0.640 10 30 ACEEMN C=C(Cl)CNC[C@@H]1COC(=O)N1 308081579 572636291 /nfs/dbraw/zinc/63/62/91/572636291.db2.gz JPXCNMWEFHCCNM-ZCFIWIBFSA-N 0 1 190.630 0.437 10 30 ACEEMN C=C[C@@H](C)N(C)[C@H](C)C(N)=O 307624511 572637877 /nfs/dbraw/zinc/63/78/77/572637877.db2.gz FUXOHTWLDOGRCA-RNFRBKRXSA-N 0 1 156.229 0.367 10 30 ACEEMN C#CCN[C@H]1CCCN(C(C)C)C1=O 307622444 572637909 /nfs/dbraw/zinc/63/79/09/572637909.db2.gz PVCFIFDSTCEHGT-JTQLQIEISA-N 0 1 194.278 0.609 10 30 ACEEMN C#C[C@@]1(O)CCN(C/C=C/Cl)C1 306446079 572638096 /nfs/dbraw/zinc/63/80/96/572638096.db2.gz UMXJOXUEVRBECB-HYYFJVDXSA-N 0 1 185.654 0.809 10 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87669211 572647103 /nfs/dbraw/zinc/64/71/03/572647103.db2.gz ZKORBPSRGOCGQO-ZCFIWIBFSA-N 0 1 189.284 0.218 10 30 ACEEMN C#C[C@@H](C)N[C@@H]1CCN(C2CC2)C1=O 306468920 572648065 /nfs/dbraw/zinc/64/80/65/572648065.db2.gz OODQXSVBHJVRFL-PSASIEDQSA-N 0 1 192.262 0.361 10 30 ACEEMN C=CCN1CC[C@@H](N(C)C)C1=O 306489792 572648892 /nfs/dbraw/zinc/64/88/92/572648892.db2.gz XMKZAVUHEPDTOQ-MRVPVSSYSA-N 0 1 168.240 0.335 10 30 ACEEMN N#CC1(CNC2(CO)CC2)CC1 308086203 572650288 /nfs/dbraw/zinc/65/02/88/572650288.db2.gz OBUAIINPHIRCTK-UHFFFAOYSA-N 0 1 166.224 0.405 10 30 ACEEMN C=C[C@H](C(=O)[O-])[N@H+]1CCCOCC1 301052132 572650398 /nfs/dbraw/zinc/65/03/98/572650398.db2.gz VNQXCENWBFQENB-MRVPVSSYSA-N 0 1 185.223 0.348 10 30 ACEEMN C=C[C@H](C)N1CC[C@](F)(CO)C1 306451984 572650567 /nfs/dbraw/zinc/65/05/67/572650567.db2.gz TWDDVLJQGWHJEW-DTWKUNHWSA-N 0 1 173.231 0.967 10 30 ACEEMN C=C[C@@H](C)N1CC[C@@](F)(CO)C1 306451983 572651572 /nfs/dbraw/zinc/65/15/72/572651572.db2.gz TWDDVLJQGWHJEW-BDAKNGLRSA-N 0 1 173.231 0.967 10 30 ACEEMN C=C(C[N@@H+]1C[C@H](O)CC[C@H]1C)C(=O)[O-] 307674539 572654226 /nfs/dbraw/zinc/65/42/26/572654226.db2.gz DEHAVOYCNFETGY-RKDXNWHRSA-N 0 1 199.250 0.472 10 30 ACEEMN C#CCCN(C)[C@@H]1CCCNC1=O 307610382 572654414 /nfs/dbraw/zinc/65/44/14/572654414.db2.gz HIFLOCCRZBTLJQ-SECBINFHSA-N 0 1 180.251 0.220 10 30 ACEEMN C=CCCC(=O)[C@H]1CNCCO1 149128724 572654435 /nfs/dbraw/zinc/65/44/35/572654435.db2.gz GVUNKIMZZWNCAW-SECBINFHSA-N 0 1 169.224 0.510 10 30 ACEEMN C=CCON[C@H]1CCN(C)C1 307655232 572655340 /nfs/dbraw/zinc/65/53/40/572655340.db2.gz NYMHGWKHBOPJII-QMMMGPOBSA-N 0 1 156.229 0.398 10 30 ACEEMN CCC(N)=NOC[C@H](C)OC 307855791 572655452 /nfs/dbraw/zinc/65/54/52/572655452.db2.gz CHJADWOCJFHSBK-LURJTMIESA-N 0 1 160.217 0.720 10 30 ACEEMN CSCCNCCC#N 70184529 572655631 /nfs/dbraw/zinc/65/56/31/572655631.db2.gz HGTDCIBKCXLYBI-UHFFFAOYSA-N 0 1 144.243 0.853 10 30 ACEEMN C[C@H]1CCc2n[nH]c(=O)c(C#N)c2C1 77060365 572655668 /nfs/dbraw/zinc/65/56/68/572655668.db2.gz POGFGQJFMDHFEK-LURJTMIESA-N 0 1 189.218 0.766 10 30 ACEEMN CCC(N)=NOC[C@@H](C)OC 307855793 572655697 /nfs/dbraw/zinc/65/56/97/572655697.db2.gz CHJADWOCJFHSBK-ZCFIWIBFSA-N 0 1 160.217 0.720 10 30 ACEEMN C#CCON[C@@H]1CCCN(C)C1 306457632 572656747 /nfs/dbraw/zinc/65/67/47/572656747.db2.gz BHLKKTCFLGWOOF-SECBINFHSA-N 0 1 168.240 0.235 10 30 ACEEMN C[C@@H]1CCc2n[nH]c(=O)c(C#N)c2C1 77060364 572656935 /nfs/dbraw/zinc/65/69/35/572656935.db2.gz POGFGQJFMDHFEK-ZCFIWIBFSA-N 0 1 189.218 0.766 10 30 ACEEMN C#CCCNCCC#N 70191025 572657536 /nfs/dbraw/zinc/65/75/36/572657536.db2.gz AHMJQRQIVFXVMB-UHFFFAOYSA-N 0 1 122.171 0.513 10 30 ACEEMN C=CC=C[C@H](C=O)C(=O)OC 307858363 572658035 /nfs/dbraw/zinc/65/80/35/572658035.db2.gz JRDKQRSJIYJELT-SMMXGFFBSA-N 0 1 154.165 0.717 10 30 ACEEMN CNC(=O)[C@H](C)N1CCC[C@H](C=O)C1 54219362 572659574 /nfs/dbraw/zinc/65/95/74/572659574.db2.gz XHVGYFVYWJWBPY-IUCAKERBSA-N 0 1 198.266 0.032 10 30 ACEEMN CC#CCNCc1cnc(C)nc1 306461326 572659093 /nfs/dbraw/zinc/65/90/93/572659093.db2.gz FTQSVDYBNXDZGK-UHFFFAOYSA-N 0 1 175.235 0.898 10 30 ACEEMN C=C(C)[C@H](CN1CCC1)NN 307610293 572659987 /nfs/dbraw/zinc/65/99/87/572659987.db2.gz GUYBLIXWFBEMAW-QMMMGPOBSA-N 0 1 155.245 0.100 10 30 ACEEMN CC/N=C\CC[C@@H]([NH3+])C(=O)[O-] 307863912 572660814 /nfs/dbraw/zinc/66/08/14/572660814.db2.gz NTBSIIYDTRHLGV-QFBUEOOFSA-N 0 1 158.201 0.269 10 30 ACEEMN C=C[C@H](C(=O)[O-])[N@H+](C)CC 301048681 572661345 /nfs/dbraw/zinc/66/13/45/572661345.db2.gz QRYQHJBHLZTOOI-ZCFIWIBFSA-N 0 1 143.186 0.577 10 30 ACEEMN C#C[C@@H](C)N[C@H]1CCN(C2CC2)C1=O 306468921 572661368 /nfs/dbraw/zinc/66/13/68/572661368.db2.gz OODQXSVBHJVRFL-SCZZXKLOSA-N 0 1 192.262 0.361 10 30 ACEEMN CC/N=C\CC[C@H]([NH3+])C(=O)[O-] 307863910 572662134 /nfs/dbraw/zinc/66/21/34/572662134.db2.gz NTBSIIYDTRHLGV-OHGWLYEESA-N 0 1 158.201 0.269 10 30 ACEEMN CNC(=O)[C@@H](C)N1CCC[C@H](C=O)C1 54219364 572662359 /nfs/dbraw/zinc/66/23/59/572662359.db2.gz XHVGYFVYWJWBPY-BDAKNGLRSA-N 0 1 198.266 0.032 10 30 ACEEMN C=CC[NH2+][C@@H](C)C[P@](=O)([O-])O 238386700 572664277 /nfs/dbraw/zinc/66/42/77/572664277.db2.gz DDHWJHYPMMXSRB-LURJTMIESA-N 0 1 179.156 0.328 10 30 ACEEMN C[C@@H](CC#CCN1CCC1)OC(N)=O 238384019 572665206 /nfs/dbraw/zinc/66/52/06/572665206.db2.gz DCPZQNKWYFQPQR-VIFPVBQESA-N 0 1 196.250 0.569 10 30 ACEEMN C#C[C@H](C)N[C@@H]1CCN(C2CC2)C1=O 306468922 572665272 /nfs/dbraw/zinc/66/52/72/572665272.db2.gz OODQXSVBHJVRFL-WCBMZHEXSA-N 0 1 192.262 0.361 10 30 ACEEMN C#C[C@]1(O)CCN(C/C=C/Cl)C1 306446080 572665823 /nfs/dbraw/zinc/66/58/23/572665823.db2.gz UMXJOXUEVRBECB-SGRBOOSSSA-N 0 1 185.654 0.809 10 30 ACEEMN C=C(C[N@@H+]1C[C@@H](O)CC[C@@H]1C)C(=O)[O-] 307674538 572666181 /nfs/dbraw/zinc/66/61/81/572666181.db2.gz DEHAVOYCNFETGY-IUCAKERBSA-N 0 1 199.250 0.472 10 30 ACEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CCCN(C)CC1 301052909 572666663 /nfs/dbraw/zinc/66/66/63/572666663.db2.gz XCQYZOAUGHNAOT-VIFPVBQESA-N 0 1 198.266 0.263 10 30 ACEEMN C=C(C[N@@H+]1CCN2CC[C@H]1C2)C(=O)[O-] 307607978 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UIIHECBXAJELII-BYPYZUCNSA-N 0 1 196.128 0.363 10 30 ACEEMN N#CCc1n[nH]c(C[C@@H]2CCCO2)n1 70584247 572704032 /nfs/dbraw/zinc/70/40/32/572704032.db2.gz MWKJRVQNYUJKPZ-ZETCQYMHSA-N 0 1 192.222 0.592 10 30 ACEEMN CC#CCCN1CCC2(C1)OCCO2 306622820 572704046 /nfs/dbraw/zinc/70/40/46/572704046.db2.gz AZFRHPFTGOJRRX-UHFFFAOYSA-N 0 1 195.262 0.849 10 30 ACEEMN C#CCCN1CCC[C@@](F)(CO)C1 306684658 572704202 /nfs/dbraw/zinc/70/42/02/572704202.db2.gz ILIQWZQLVVDCKW-JTQLQIEISA-N 0 1 185.242 0.806 10 30 ACEEMN N#CCc1n[nH]c(C[C@H]2CCCO2)n1 70584246 572705489 /nfs/dbraw/zinc/70/54/89/572705489.db2.gz MWKJRVQNYUJKPZ-SSDOTTSWSA-N 0 1 192.222 0.592 10 30 ACEEMN C=C[C@H](C(=O)[O-])[N@H+](C)C1CC1 301049902 572705671 /nfs/dbraw/zinc/70/56/71/572705671.db2.gz SAWHJPGREYFEMD-SSDOTTSWSA-N 0 1 155.197 0.720 10 30 ACEEMN C[C@@H](C#N)CNCCc1cnn(C)c1 87766513 572705742 /nfs/dbraw/zinc/70/57/42/572705742.db2.gz KYYDMVCWBAKTJN-VIFPVBQESA-N 0 1 192.266 0.712 10 30 ACEEMN N/C(C[C@@H](N)c1ccccc1)=N\O 70603410 572706975 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ACEEMN N/C(C[C@H](N)c1ccccc1)=N\O 70603411 572709029 /nfs/dbraw/zinc/70/90/29/572709029.db2.gz ATHYKBFSYFGMGW-QMMMGPOBSA-N 0 1 179.223 0.823 10 30 ACEEMN CC[C@H](NC1CC1)/C(N)=N/O 70603462 572709341 /nfs/dbraw/zinc/70/93/41/572709341.db2.gz ZMCRPKUUKDMKLK-LURJTMIESA-N 0 1 157.217 0.263 10 30 ACEEMN CC(C)N(CCF)CC/C(N)=N/O 87775655 572709496 /nfs/dbraw/zinc/70/94/96/572709496.db2.gz RMOIGCUKYICLNG-UHFFFAOYSA-N 0 1 191.250 0.803 10 30 ACEEMN C[C@@H](N[C@@H]1CC1(C)C)/C(N)=N/O 70607919 572709646 /nfs/dbraw/zinc/70/96/46/572709646.db2.gz WWECITGMUNNYFC-PHDIDXHHSA-N 0 1 171.244 0.509 10 30 ACEEMN C[C@H](N[C@@H]1CC1(C)C)/C(N)=N/O 70607918 572710241 /nfs/dbraw/zinc/71/02/41/572710241.db2.gz WWECITGMUNNYFC-NTSWFWBYSA-N 0 1 171.244 0.509 10 30 ACEEMN CCN(CCF)C[C@H](C)/C(N)=N/O 87775651 572710420 /nfs/dbraw/zinc/71/04/20/572710420.db2.gz PPSNVSSPUGPXLQ-ZETCQYMHSA-N 0 1 191.250 0.660 10 30 ACEEMN CC[C@@H](CC#N)NC[C@](C)(O)CO 85254335 572710767 /nfs/dbraw/zinc/71/07/67/572710767.db2.gz GZYPEEOMBGWBFB-IUCAKERBSA-N 0 1 186.255 0.012 10 30 ACEEMN ON=C(CNO)c1cccs1 254302241 572711333 /nfs/dbraw/zinc/71/13/33/572711333.db2.gz DXYHOVAMNUSWQV-UHFFFAOYSA-N 0 1 172.209 0.905 10 30 ACEEMN CC[C@H](CC#N)NC[C@](C)(O)CO 85254336 572712209 /nfs/dbraw/zinc/71/22/09/572712209.db2.gz GZYPEEOMBGWBFB-BDAKNGLRSA-N 0 1 186.255 0.012 10 30 ACEEMN CCN(CCF)C[C@@H](C)/C(N)=N/O 87775650 572712377 /nfs/dbraw/zinc/71/23/77/572712377.db2.gz PPSNVSSPUGPXLQ-SSDOTTSWSA-N 0 1 191.250 0.660 10 30 ACEEMN COc1cncc(C=NO)n1 307876541 572712695 /nfs/dbraw/zinc/71/26/95/572712695.db2.gz UNBDAEYTZAZIDT-UHFFFAOYSA-N 0 1 153.141 0.293 10 30 ACEEMN CC[C@@H](CC#N)NC[C@@](C)(O)CO 85254339 572713322 /nfs/dbraw/zinc/71/33/22/572713322.db2.gz GZYPEEOMBGWBFB-DTWKUNHWSA-N 0 1 186.255 0.012 10 30 ACEEMN C=C(Cl)CNC[C@@](C)(O)CO 85254367 572713723 /nfs/dbraw/zinc/71/37/23/572713723.db2.gz SNAZPJIAUAWLBQ-SSDOTTSWSA-N 0 1 179.647 0.072 10 30 ACEEMN C=C(Cl)CNC[C@](C)(O)CO 85254369 572714570 /nfs/dbraw/zinc/71/45/70/572714570.db2.gz SNAZPJIAUAWLBQ-ZETCQYMHSA-N 0 1 179.647 0.072 10 30 ACEEMN C[C@](O)(CO)CN[C@H]1CCC[C@@H]1C#N 85254387 572714826 /nfs/dbraw/zinc/71/48/26/572714826.db2.gz UIPPZCRRKGABGH-KXUCPTDWSA-N 0 1 198.266 0.012 10 30 ACEEMN CC[C@H](CC#N)NC[C@@](C)(O)CO 85254341 572715031 /nfs/dbraw/zinc/71/50/31/572715031.db2.gz GZYPEEOMBGWBFB-RKDXNWHRSA-N 0 1 186.255 0.012 10 30 ACEEMN C[C@](O)(CO)CN[C@@H]1CCC[C@@H]1C#N 85254383 572715111 /nfs/dbraw/zinc/71/51/11/572715111.db2.gz UIPPZCRRKGABGH-OPRDCNLKSA-N 0 1 198.266 0.012 10 30 ACEEMN C=CCN1CC[C@@H](N2CCC2)C1=O 306624592 572716013 /nfs/dbraw/zinc/71/60/13/572716013.db2.gz FXRJXHXUDFJTKE-SECBINFHSA-N 0 1 180.251 0.479 10 30 ACEEMN N#CCCCNCc1ccncn1 236172890 572717422 /nfs/dbraw/zinc/71/74/22/572717422.db2.gz OLVLLNFRUGFWPO-UHFFFAOYSA-N 0 1 176.223 0.870 10 30 ACEEMN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@@H](O)C[C@@H](C)C1 306679255 572717474 /nfs/dbraw/zinc/71/74/74/572717474.db2.gz HMERWJCFQWJMTO-VGMNWLOBSA-N 0 1 199.250 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307886814 572731788 /nfs/dbraw/zinc/73/17/88/572731788.db2.gz XXKRYRISTKMQGR-RXMQYKEDSA-N 0 1 163.196 0.071 10 30 ACEEMN C[C@@H](CC(N)=NO)NCCF 307886815 572731944 /nfs/dbraw/zinc/73/19/44/572731944.db2.gz XXKRYRISTKMQGR-YFKPBYRVSA-N 0 1 163.196 0.071 10 30 ACEEMN C=C(C)CN1CCOC[C@]1(C)CO 306607298 572731978 /nfs/dbraw/zinc/73/19/78/572731978.db2.gz TZBSFGKXMQIKRT-JTQLQIEISA-N 0 1 185.267 0.646 10 30 ACEEMN C[C@@H](NCCCF)C(N)=NO 307887764 572732115 /nfs/dbraw/zinc/73/21/15/572732115.db2.gz YUPCUJJEOXCEPM-RXMQYKEDSA-N 0 1 163.196 0.071 10 30 ACEEMN N#CCC/C=C1\NC(=O)NC1=O 307888560 572733092 /nfs/dbraw/zinc/73/30/92/572733092.db2.gz DNDUTIADJVRWLK-HYXAFXHYSA-N 0 1 165.152 0.013 10 30 ACEEMN C=C(C)C[N@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377402 572732327 /nfs/dbraw/zinc/73/23/27/572732327.db2.gz HCFOPCOCAKNZOA-DTWKUNHWSA-N 0 1 199.250 0.594 10 30 ACEEMN C=CCC[N@H+](C)[C@H]1COC[C@@H]1C(=O)[O-] 85377787 572732836 /nfs/dbraw/zinc/73/28/36/572732836.db2.gz FBPXTHKBJCXSNM-IUCAKERBSA-N 0 1 199.250 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85377064 572735188 /nfs/dbraw/zinc/73/51/88/572735188.db2.gz AMBQWUPGEICHGW-IUCAKERBSA-N 0 1 197.234 0.041 10 30 ACEEMN C=CCC[N@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377785 572735340 /nfs/dbraw/zinc/73/53/40/572735340.db2.gz FBPXTHKBJCXSNM-DTWKUNHWSA-N 0 1 199.250 0.594 10 30 ACEEMN C#CCC[N@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-] 85377061 572735519 /nfs/dbraw/zinc/73/55/19/572735519.db2.gz AMBQWUPGEICHGW-DTWKUNHWSA-N 0 1 197.234 0.041 10 30 ACEEMN C=CCN1CC[N@H+](C)[C@H](CC(=O)[O-])C1 250397608 572736755 /nfs/dbraw/zinc/73/67/55/572736755.db2.gz RNFHZGKODYLMLV-SECBINFHSA-N 0 1 198.266 0.263 10 30 ACEEMN C=CC[N@H+]1CCN(C)[C@H](CC(=O)[O-])C1 250397608 572736757 /nfs/dbraw/zinc/73/67/57/572736757.db2.gz RNFHZGKODYLMLV-SECBINFHSA-N 0 1 198.266 0.263 10 30 ACEEMN C=CC[N@@H+]1CCN(C)[C@H](CC(=O)[O-])C1 250397608 572736759 /nfs/dbraw/zinc/73/67/59/572736759.db2.gz RNFHZGKODYLMLV-SECBINFHSA-N 0 1 198.266 0.263 10 30 ACEEMN CC(C)CN1CCN(CC=O)CC1 55080077 572737394 /nfs/dbraw/zinc/73/73/94/572737394.db2.gz AZDGKZUMURCOIW-UHFFFAOYSA-N 0 1 184.283 0.459 10 30 ACEEMN C=C[C@@]([NH3+])(Cc1cnc(C)[nH]1)C(=O)[O-] 238474701 572737674 /nfs/dbraw/zinc/73/76/74/572737674.db2.gz XKQVKHXARGMTNQ-SECBINFHSA-N 0 1 195.222 0.229 10 30 ACEEMN CC#C[C@@]1(O)CC[N@H+](CCOC)C1 306666793 572738061 /nfs/dbraw/zinc/73/80/61/572738061.db2.gz GGHRJQIZPGPFBJ-SNVBAGLBSA-N 0 1 183.251 0.093 10 30 ACEEMN C#CC[N@H+](CC)[C@@H]1COC[C@@H]1C(=O)[O-] 85384683 572738155 /nfs/dbraw/zinc/73/81/55/572738155.db2.gz JCCZOYPMIYBEQO-DTWKUNHWSA-N 0 1 197.234 0.041 10 30 ACEEMN C=CC[N@H+](CC)[C@H]1COC[C@@H]1C(=O)[O-] 85384737 572738200 /nfs/dbraw/zinc/73/82/00/572738200.db2.gz FAIWXZMUIMIMFG-IUCAKERBSA-N 0 1 199.250 0.594 10 30 ACEEMN C#CCON[C@H]1CN2CCC1CC2 306650699 572739161 /nfs/dbraw/zinc/73/91/61/572739161.db2.gz FNPWVOOCYCRULI-JTQLQIEISA-N 0 1 180.251 0.235 10 30 ACEEMN C#CC[N@H+](CC)[C@H]1COC[C@@H]1C(=O)[O-] 85384686 572739684 /nfs/dbraw/zinc/73/96/84/572739684.db2.gz JCCZOYPMIYBEQO-IUCAKERBSA-N 0 1 197.234 0.041 10 30 ACEEMN C=CC[N@H+](CC)[C@@H]1COC[C@@H]1C(=O)[O-] 85384733 572741152 /nfs/dbraw/zinc/74/11/52/572741152.db2.gz FAIWXZMUIMIMFG-DTWKUNHWSA-N 0 1 199.250 0.594 10 30 ACEEMN ON=Cc1ccc(C=NO)o1 254488286 572741470 /nfs/dbraw/zinc/74/14/70/572741470.db2.gz AAAGIOMGFBVBMR-UHFFFAOYSA-N 0 1 154.125 0.896 10 30 ACEEMN C[C@H](O)[C@@H]1CCCCN1CC=O 688701894 572741584 /nfs/dbraw/zinc/74/15/84/572741584.db2.gz BXJGWUAABJLVOL-IUCAKERBSA-N 0 1 171.240 0.421 10 30 ACEEMN C[C@@H](O)[C@H]1CCCCN1CC=O 688701899 572741627 /nfs/dbraw/zinc/74/16/27/572741627.db2.gz BXJGWUAABJLVOL-RKDXNWHRSA-N 0 1 171.240 0.421 10 30 ACEEMN C#CCN(C)CCOC(C)=O 307899727 572741703 /nfs/dbraw/zinc/74/17/03/572741703.db2.gz LXHJHMKOJCJMFN-UHFFFAOYSA-N 0 1 155.197 0.115 10 30 ACEEMN C[N@@H+](CCC#N)[C@H]1CC[C@@H]1C(=O)[O-] 87920210 572741761 /nfs/dbraw/zinc/74/17/61/572741761.db2.gz HSJNXKNRFYOFHN-YUMQZZPRSA-N 0 1 182.223 0.695 10 30 ACEEMN C[C@H](O)[C@H]1CCCCN1CC=O 688701890 572742741 /nfs/dbraw/zinc/74/27/41/572742741.db2.gz 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/nfs/dbraw/zinc/83/14/42/572831442.db2.gz DWGVWNJAXYKXKD-JTQLQIEISA-N 0 1 183.226 0.559 10 30 ACEEMN C[C@@H]1CN([C@H](C)C(N)=O)CC/C1=N\O 299890514 572831490 /nfs/dbraw/zinc/83/14/90/572831490.db2.gz DOUGSNBXOGNHFF-CSNSAUQASA-N 0 1 199.254 0.032 10 30 ACEEMN CCOC(=O)NCC#CCN(C)C 75164318 572831565 /nfs/dbraw/zinc/83/15/65/572831565.db2.gz OTAAMRRZCFPXOG-UHFFFAOYSA-N 0 1 184.239 0.298 10 30 ACEEMN C=C(Cl)CNC[C@@H](O)CF 306950685 572831724 /nfs/dbraw/zinc/83/17/24/572831724.db2.gz ZVLOUQQIEFZMNA-LURJTMIESA-N 0 1 167.611 0.659 10 30 ACEEMN C[C@@H](C(N)=O)N1CC/C(=N\O)[C@H](C)C1 299890515 572832104 /nfs/dbraw/zinc/83/21/04/572832104.db2.gz DOUGSNBXOGNHFF-YTDODQQISA-N 0 1 199.254 0.032 10 30 ACEEMN C#Cc1ccc2c(c1)NC(=O)[C@@]2(C)N 713762914 572832149 /nfs/dbraw/zinc/83/21/49/572832149.db2.gz RCGOWHIPMBOVCX-NSHDSACASA-N 0 1 186.214 0.794 10 30 ACEEMN C#Cc1ccc2c(c1)NC(=O)[C@]2(C)N 713762913 572832203 /nfs/dbraw/zinc/83/22/03/572832203.db2.gz RCGOWHIPMBOVCX-LLVKDONJSA-N 0 1 186.214 0.794 10 30 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/nfs/dbraw/zinc/85/38/96/572853896.db2.gz KJIIMZCOGCWCFQ-VGMNWLOBSA-N 0 1 170.256 0.895 10 30 ACEEMN C#CCON=c1nc(OC)cc[nH]1 306988798 572853947 /nfs/dbraw/zinc/85/39/47/572853947.db2.gz RLAFECYELLMFLQ-UHFFFAOYSA-N 0 1 179.179 0.462 10 30 ACEEMN C[C@H](O)CCN[C@@H](C)[C@@H](C)C#N 308146212 572854423 /nfs/dbraw/zinc/85/44/23/572854423.db2.gz KJIIMZCOGCWCFQ-CIUDSAMLSA-N 0 1 170.256 0.895 10 30 ACEEMN O=CCN1CCCC[C@H]1CCO 50132940 572854706 /nfs/dbraw/zinc/85/47/06/572854706.db2.gz BZYJMCNTGYRZKA-VIFPVBQESA-N 0 1 171.240 0.422 10 30 ACEEMN C[C@H](O)CCN[C@H](C)[C@@H](C)C#N 308146215 572855068 /nfs/dbraw/zinc/85/50/68/572855068.db2.gz KJIIMZCOGCWCFQ-XHNCKOQMSA-N 0 1 170.256 0.895 10 30 ACEEMN CC#CCN[C@@](C)(CC)C(N)=O 307962318 572855747 /nfs/dbraw/zinc/85/57/47/572855747.db2.gz NDGBMFNQOHUTNK-VIFPVBQESA-N 0 1 168.240 0.253 10 30 ACEEMN C=C(C[N@H+]1C[C@@H](O)C(C)(C)C1)C(=O)[O-] 306982845 572856181 /nfs/dbraw/zinc/85/61/81/572856181.db2.gz SBCMXTXEQVTMTH-MRVPVSSYSA-N 0 1 199.250 0.330 10 30 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152.153 0.695 10 30 ACEEMN C#CCNCC(=O)N[C@H]1CCC1(C)C 308585142 573476697 /nfs/dbraw/zinc/47/66/97/573476697.db2.gz HZIIYPWNUFNPAN-VIFPVBQESA-N 0 1 194.278 0.514 10 30 ACEEMN C[C@H](CC#N)N[C@@H](CO)[C@H]1CCOC1 308594622 573477084 /nfs/dbraw/zinc/47/70/84/573477084.db2.gz XUPKTCRADPGMBI-UTLUCORTSA-N 0 1 198.266 0.276 10 30 ACEEMN C#CC[N@H+](CC(=O)[O-])[C@H]1COC[C@@H]1C 687951404 573477430 /nfs/dbraw/zinc/47/74/30/573477430.db2.gz HBPGNPMWVLOYNG-IUCAKERBSA-N 0 1 197.234 0.041 10 30 ACEEMN C#CC[N@@H+](CC(=O)[O-])[C@H]1COC[C@@H]1C 687951404 573477438 /nfs/dbraw/zinc/47/74/38/573477438.db2.gz HBPGNPMWVLOYNG-IUCAKERBSA-N 0 1 197.234 0.041 10 30 ACEEMN Cc1c([C@@H](C)C#N)[nH]oc1=O 107285853 573477571 /nfs/dbraw/zinc/47/75/71/573477571.db2.gz WKUADRKVDCGINM-BYPYZUCNSA-N 0 1 152.153 0.903 10 30 ACEEMN Cc1c([C@H](C)C#N)[nH]oc1=O 107285855 573477967 /nfs/dbraw/zinc/47/79/67/573477967.db2.gz WKUADRKVDCGINM-SCSAIBSYSA-N 0 1 152.153 0.903 10 30 ACEEMN C#CC[N@H+](CC(=O)[O-])[C@@H]1COC[C@@H]1C 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185.223 0.346 10 30 ACEEMN C=C[C@@H](C)[N@@H+](CC)CC(=O)[O-] 52143642 166212863 /nfs/dbraw/zinc/21/28/63/166212863.db2.gz NQIRCXXOLUVOHN-SSDOTTSWSA-N 0 1 157.213 0.967 10 30 ACEEMN C=C[C@@H](C)[N@@H+](C)CC(=O)[O-] 52143489 166212888 /nfs/dbraw/zinc/21/28/88/166212888.db2.gz VIVNTNYDHHFKDV-ZCFIWIBFSA-N 0 1 143.186 0.577 10 30 ACEEMN C=C[C@@H](C)[N@H+]1CC[C@H](C(=O)[O-])C1 62133292 166212952 /nfs/dbraw/zinc/21/29/52/166212952.db2.gz HQRWGKGFRBFANV-SFYZADRCSA-N 0 1 169.224 0.967 10 30 ACEEMN C=C[C@@H](C)[N@@H+](C)[C@@H](C)C(=O)[O-] 54067560 166213022 /nfs/dbraw/zinc/21/30/22/166213022.db2.gz BZVQWFJMNVMEFO-RQJHMYQMSA-N 0 1 157.213 0.966 10 30 ACEEMN C=C[C@@H](C)[N@@H+](CCOC)CC(=O)[O-] 52143672 166213041 /nfs/dbraw/zinc/21/30/41/166213041.db2.gz HXYKCMRUVQBNNW-MRVPVSSYSA-N 0 1 187.239 0.594 10 30 ACEEMN C=C[C@@H](C)[N@@H+](C)CCC(=O)[O-] 52143636 166213110 /nfs/dbraw/zinc/21/31/10/166213110.db2.gz HZFCCMRQYAQGBX-SSDOTTSWSA-N 0 1 157.213 0.967 10 30 ACEEMN C=C[C@@H]1CC(=O)CCN1 72231474 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WDIGUSOHTRXPLD-UHFFFAOYSA-N 0 1 163.224 0.533 10 30 ACEEMN C#CC[N@@H+]1CCC=C(C(=O)[O-])C1 75420130 171195515 /nfs/dbraw/zinc/19/55/15/171195515.db2.gz JCHJMZCMMRGASB-UHFFFAOYSA-N 0 1 165.192 0.336 10 30 ACEEMN N#Cc1c(N)n[nH]c1N1CCCCC1 96928799 171198795 /nfs/dbraw/zinc/19/87/95/171198795.db2.gz WBHYLYLQJRUUQO-UHFFFAOYSA-N 0 1 191.238 0.854 10 30 ACEEMN N#CC(=NNC(=N)N)c1cccs1 169327371 171214282 /nfs/dbraw/zinc/21/42/82/171214282.db2.gz FJHZBXIXOWMDDQ-WZUFQYTHSA-N 0 1 193.235 0.459 10 30 ACEEMN CC=NN1CCN[C@H]1C 255970399 171219501 /nfs/dbraw/zinc/21/95/01/171219501.db2.gz DVWXDSYXUPZHRH-ZCFIWIBFSA-N 0 1 127.191 0.243 10 30 ACEEMN CC(=O)OCC#CCN1CC=CC1 3634884 171221172 /nfs/dbraw/zinc/22/11/72/171221172.db2.gz KXGQQUDGEWWPLZ-UHFFFAOYSA-N 0 1 179.219 0.425 10 30 ACEEMN C#CCC[N@H+]1CCn2ccnc2C1 82494039 171222306 /nfs/dbraw/zinc/22/23/06/171222306.db2.gz IHUOSOBRCORJJU-UHFFFAOYSA-N 0 1 175.235 0.722 10 30 ACEEMN C#CCCN1CCn2ccnc2C1 82494039 171222308 /nfs/dbraw/zinc/22/23/08/171222308.db2.gz 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/nfs/dbraw/zinc/13/44/62/344134462.db2.gz JZLMJEVQZXTTDN-UHFFFAOYSA-N 0 1 191.278 0.541 10 30 ACEEMN C[C@H](N)c1ncn([C@@H](C)C#N)n1 162970549 344217281 /nfs/dbraw/zinc/21/72/81/344217281.db2.gz AOQYGPRGCQQBMW-WDSKDSINSA-N 0 1 165.200 0.382 10 30 ACEEMN C[C@@H](CN/C(N)=N/O)C(C)(C)C 163182067 344219902 /nfs/dbraw/zinc/21/99/02/344219902.db2.gz PJJODZPYEHXYLC-LURJTMIESA-N 0 1 173.260 0.962 10 30 ACEEMN C#C[C@H](NC)c1cc(CC)nn1C 163715497 344227986 /nfs/dbraw/zinc/22/79/86/344227986.db2.gz AEZXYZJFPLPDIH-VIFPVBQESA-N 0 1 177.251 0.876 10 30 ACEEMN C#C[C@H](N)c1cc(CC)nn1C 163731659 344228470 /nfs/dbraw/zinc/22/84/70/344228470.db2.gz DWWATGJFIVQHSP-QMMMGPOBSA-N 0 1 163.224 0.616 10 30 ACEEMN C#C[C@@H](NC)c1cc(C)nn1C 163775450 344229796 /nfs/dbraw/zinc/22/97/96/344229796.db2.gz XKJQAZXXCCRNGU-MRVPVSSYSA-N 0 1 163.224 0.622 10 30 ACEEMN C#C[C@H](NC)c1ccnn1C 163787725 344230264 /nfs/dbraw/zinc/23/02/64/344230264.db2.gz HSGQZGIIBFZFPD-ZETCQYMHSA-N 0 1 149.197 0.314 10 30 ACEEMN 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/nfs/dbraw/zinc/61/76/10/344617610.db2.gz SHTIGGMLFXVWEX-SSDOTTSWSA-N 0 1 133.154 0.110 10 30 ACEEMN C#C[C@@H](CC)Nc1nc(N)n[nH]1 230024315 344624295 /nfs/dbraw/zinc/62/42/95/344624295.db2.gz AQXISANVLWAPDB-YFKPBYRVSA-N 0 1 165.200 0.211 10 30 ACEEMN CO[C@@]1(C)CCCN(/C(N)=N/O)C1 230292290 344630816 /nfs/dbraw/zinc/63/08/16/344630816.db2.gz DLYKMOZNDOILHN-QMMMGPOBSA-N 0 1 187.243 0.191 10 30 ACEEMN CO[C@]1(C)CCCN(/C(N)=N/O)C1 230292292 344630918 /nfs/dbraw/zinc/63/09/18/344630918.db2.gz DLYKMOZNDOILHN-MRVPVSSYSA-N 0 1 187.243 0.191 10 30 ACEEMN C#CCN[C@@H](C)c1nnc[nH]1 230425709 344635942 /nfs/dbraw/zinc/63/59/42/344635942.db2.gz KAJUMRWZBZDEHL-LURJTMIESA-N 0 1 150.185 0.089 10 30 ACEEMN N#C[C@@H]1CN[C@H]2CCC[C@@H]2CO1 231356276 344651359 /nfs/dbraw/zinc/65/13/59/344651359.db2.gz MMPJZBZMIRKZKY-HLTSFMKQSA-N 0 1 166.224 0.667 10 30 ACEEMN C#CCN[C@@H](C)c1cn[nH]c1 231043759 344647815 /nfs/dbraw/zinc/64/78/15/344647815.db2.gz HXBZTRRLEYHSBU-ZETCQYMHSA-N 0 1 149.197 0.694 10 30 ACEEMN 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CMTQVUDCAXYRMW-SNVBAGLBSA-N 0 1 182.267 0.355 10 30 ACEEMN C#C[C@@H](NC)c1cn(C)nc1C 227464431 344531037 /nfs/dbraw/zinc/53/10/37/344531037.db2.gz LIDWSPSNTFWBND-SECBINFHSA-N 0 1 163.224 0.622 10 30 ACEEMN C#C[C@@H](N)c1cn(C)nc1C 227464396 344531057 /nfs/dbraw/zinc/53/10/57/344531057.db2.gz KOBRBFPJUSLHNT-MRVPVSSYSA-N 0 1 149.197 0.362 10 30 ACEEMN C#C[C@H](NC)c1cn(C)nc1C 227464439 344531100 /nfs/dbraw/zinc/53/11/00/344531100.db2.gz LIDWSPSNTFWBND-VIFPVBQESA-N 0 1 163.224 0.622 10 30 ACEEMN C#C[C@H](N)c1cn(C)nc1C 227464403 344531111 /nfs/dbraw/zinc/53/11/11/344531111.db2.gz KOBRBFPJUSLHNT-QMMMGPOBSA-N 0 1 149.197 0.362 10 30 ACEEMN C#CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H]1C 227540957 344534009 /nfs/dbraw/zinc/53/40/09/344534009.db2.gz JGYMVTKIVWUHNH-DTWKUNHWSA-N 0 1 181.235 0.947 10 30 ACEEMN C[C@H](CN1CCC[C@@H](C#N)C1)C(N)=O 227578700 344535826 /nfs/dbraw/zinc/53/58/26/344535826.db2.gz XYEJNWKVANEBPM-BDAKNGLRSA-N 0 1 195.266 0.343 10 30 ACEEMN C[C@@H](CN1CCC[C@@H](C#N)C1)C(N)=O 227578695 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UCBBTNIFISJTDN-YVMONPNESA-N 0 1 139.198 0.837 10 30 ACEEMN CC(=O)/C=C1/CCN(C)C1 228124722 344557668 /nfs/dbraw/zinc/55/76/68/344557668.db2.gz UCBBTNIFISJTDN-YVMONPNESA-N 0 1 139.198 0.837 10 30 ACEEMN N/C(=N\O)NC[C@H]1CCSC1 228611339 344564861 /nfs/dbraw/zinc/56/48/61/344564861.db2.gz BTQLWXFUNQUCGH-RXMQYKEDSA-N 0 1 175.257 0.033 10 30 ACEEMN N/C(=N\O)NC[C@@H]1CCSC1 228611332 344564914 /nfs/dbraw/zinc/56/49/14/344564914.db2.gz BTQLWXFUNQUCGH-YFKPBYRVSA-N 0 1 175.257 0.033 10 30 ACEEMN C[C@H](NCCC#N)[C@@H](C)CO 228724205 344566517 /nfs/dbraw/zinc/56/65/17/344566517.db2.gz OKGWCXSSIVXHBM-YUMQZZPRSA-N 0 1 156.229 0.507 10 30 ACEEMN C[C@H](CO)[C@H](C)NCCC#N 228724213 344566643 /nfs/dbraw/zinc/56/66/43/344566643.db2.gz OKGWCXSSIVXHBM-SFYZADRCSA-N 0 1 156.229 0.507 10 30 ACEEMN C[C@H](CO)[C@@H](C)NCCC#N 228724195 344566897 /nfs/dbraw/zinc/56/68/97/344566897.db2.gz OKGWCXSSIVXHBM-HTQZYQBOSA-N 0 1 156.229 0.507 10 30 ACEEMN C[C@@H](CO)[C@@H](C)NCCC#N 228724183 344566999 /nfs/dbraw/zinc/56/69/99/344566999.db2.gz OKGWCXSSIVXHBM-JGVFFNPUSA-N 0 1 156.229 0.507 10 30 ACEEMN C[C@@H]1CO[C@@H](C#N)CN[C@@H]1C 228745442 344567205 /nfs/dbraw/zinc/56/72/05/344567205.db2.gz WRJFKQAOHPWGMY-PRJMDXOYSA-N 0 1 154.213 0.523 10 30 ACEEMN C[C@H]1C[N@@H+](C[C@H]2CO2)C[C@@H](C)N1C 228810771 344569133 /nfs/dbraw/zinc/56/91/33/344569133.db2.gz DNHUUSIKTWZHCC-AEJSXWLSSA-N 0 1 184.283 0.410 10 30 ACEEMN C[C@H](NC1(C)CC1)/C(N)=N\O 228869288 344572160 /nfs/dbraw/zinc/57/21/60/344572160.db2.gz SPUSZKRRYUTAPL-YFKPBYRVSA-N 0 1 157.217 0.263 10 30 ACEEMN C[C@@H](NC1(C)CC1)/C(N)=N\O 228869274 344572453 /nfs/dbraw/zinc/57/24/53/344572453.db2.gz SPUSZKRRYUTAPL-RXMQYKEDSA-N 0 1 157.217 0.263 10 30 ACEEMN CC1(N/C(N)=N\O)CCC1 228921548 344574984 /nfs/dbraw/zinc/57/49/84/344574984.db2.gz VMPOJXBNCRDLTA-UHFFFAOYSA-N 0 1 143.190 0.223 10 30 ACEEMN C#CC[C@@H](C)NCCC#N 228933885 344576697 /nfs/dbraw/zinc/57/66/97/344576697.db2.gz FDLBIXBUZYXTPF-MRVPVSSYSA-N 0 1 136.198 0.901 10 30 ACEEMN 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URPDGHGOKNORIL-JTQLQIEISA-N 0 1 194.209 0.950 10 30 ACEEMN CN[C@@H](CO)c1ccc(O)cc1C#N 238369026 573357746 /nfs/dbraw/zinc/35/77/46/573357746.db2.gz MSSWGDHULXVZKK-JTQLQIEISA-N 0 1 192.218 0.517 10 30 ACEEMN N#CC1=CC(=O)CNC1=S 307088542 573357911 /nfs/dbraw/zinc/35/79/11/573357911.db2.gz TVPWFNPFTZNSFB-UHFFFAOYSA-N 0 1 152.178 0.948 10 30 ACEEMN C=C(Cl)CNC[C@H](O)[C@H](C)O 717374759 573362018 /nfs/dbraw/zinc/36/20/18/573362018.db2.gz KYFAIWQEAVQZLZ-BQBZGAKWSA-N 0 1 179.647 0.070 10 30 ACEEMN CN[C@@H](C)C1(C#N)COC1 259429062 573366204 /nfs/dbraw/zinc/36/62/04/573366204.db2.gz YWVBCCGWPOYSAT-LURJTMIESA-N 0 1 140.186 0.134 10 30 ACEEMN C=C(CN1CC[N@@H+](C)C[C@@H]1C)C(=O)[O-] 235573681 573370084 /nfs/dbraw/zinc/37/00/84/573370084.db2.gz XCHSFYINRNYBOB-VIFPVBQESA-N 0 1 198.266 0.263 10 30 ACEEMN C=C(CN1CC[N@H+](C)C[C@@H]1C)C(=O)[O-] 235573681 573370090 /nfs/dbraw/zinc/37/00/90/573370090.db2.gz XCHSFYINRNYBOB-VIFPVBQESA-N 0 1 198.266 0.263 10 30 ACEEMN CN[C@@H](CO)c1cccc(C#N)c1F 238370008 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BATJCIAOVHXHHX-QMMMGPOBSA-N 0 1 153.229 0.194 10 30 ACEEMN CC[C@@H](C#N)CN1CCN(C)CC1 258665127 573467987 /nfs/dbraw/zinc/46/79/87/573467987.db2.gz NYJYBJDVNLMYEQ-JTQLQIEISA-N 0 1 181.283 0.784 10 30 ACEEMN C[C@@H]1OC(=O)[C@@H]2C(=O)C=CC[C@@H]12 238405702 573468931 /nfs/dbraw/zinc/46/89/31/573468931.db2.gz HWXFBCSFTUZCLZ-HAFWLYHUSA-N 0 1 166.176 0.693 10 30 ACEEMN Cc1nc(-c2cnn(C)c2)[nH]c1C#N 259463006 573469705 /nfs/dbraw/zinc/46/97/05/573469705.db2.gz MANCPGCRDLQLIR-UHFFFAOYSA-N 0 1 187.206 0.990 10 30 ACEEMN CC[C@H](C#N)CN1CCN(C)CC1 258665132 573469790 /nfs/dbraw/zinc/46/97/90/573469790.db2.gz NYJYBJDVNLMYEQ-SNVBAGLBSA-N 0 1 181.283 0.784 10 30 ACEEMN CN(C)[C@H]1CCNC[C@@H]1C#N 259465603 573469830 /nfs/dbraw/zinc/46/98/30/573469830.db2.gz ARDZZMMZIGPIIR-YUMQZZPRSA-N 0 1 153.229 0.050 10 30 ACEEMN C[C@H](C#N)[C@@H](C)NC[C@@H]1CCC(=O)N1 308592916 573470067 /nfs/dbraw/zinc/47/00/67/573470067.db2.gz WRRWFAJTJLHUDB-HLTSFMKQSA-N 0 1 195.266 0.403 10 30 ACEEMN CN(C)[C@@H]1CCNC[C@@H]1C#N 259465600 573470674 /nfs/dbraw/zinc/47/06/74/573470674.db2.gz ARDZZMMZIGPIIR-JGVFFNPUSA-N 0 1 153.229 0.050 10 30 ACEEMN CC[C@H](CN[C@@H](C)C(N)=NO)OC 308391249 573470847 /nfs/dbraw/zinc/47/08/47/573470847.db2.gz YKKBCKZBRJVMBG-NKWVEPMBSA-N 0 1 189.259 0.136 10 30 ACEEMN N#Cc1cc(CN)no1 259465563 573472897 /nfs/dbraw/zinc/47/28/97/573472897.db2.gz AQCWCEICROILCY-UHFFFAOYSA-N 0 1 123.115 0.005 10 30 ACEEMN CN(C)[C@@H]1CCNC[C@H]1C#N 259465597 573473383 /nfs/dbraw/zinc/47/33/83/573473383.db2.gz ARDZZMMZIGPIIR-HTQZYQBOSA-N 0 1 153.229 0.050 10 30 ACEEMN N#Cc1nccc2[nH]cnc12 306411471 573473724 /nfs/dbraw/zinc/47/37/24/573473724.db2.gz WLHGMCRVKCNZPG-UHFFFAOYSA-N 0 1 144.137 0.781 10 30 ACEEMN C#CCO[N-]C(=O)[C@H](C[NH3+])CC(C)C 308594051 573473864 /nfs/dbraw/zinc/47/38/64/573473864.db2.gz XJNNKGVMRPMPAF-VIFPVBQESA-N 0 1 198.266 0.288 10 30 ACEEMN C[C@@H](CC=O)C1C=CC(=O)O1 238412656 573473899 /nfs/dbraw/zinc/47/38/99/573473899.db2.gz JPVLIXIHRFBQQD-BQBZGAKWSA-N 0 1 154.165 0.693 10 30 ACEEMN 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/nfs/dbraw/zinc/99/14/20/573991420.db2.gz MNTUEHILNUBPHO-RXMQYKEDSA-N 0 1 142.133 0.489 10 30 ACEEMN C=CCN1CC[C@@H]([N@@H+](C)CC(=O)[O-])C1 259263639 573991533 /nfs/dbraw/zinc/99/15/33/573991533.db2.gz JJWKJFHSSFEAEM-SECBINFHSA-N 0 1 198.266 0.263 10 30 ACEEMN CN1CCC[C@H](OS(C)(=O)=O)C1 104464608 573991562 /nfs/dbraw/zinc/99/15/62/573991562.db2.gz RGGRDVCHJAWFQR-ZETCQYMHSA-N 0 1 193.268 0.057 10 30 ACEEMN C[C@@H]1C[C@H](N)[C@@H](C#N)CN1C 259590927 573995605 /nfs/dbraw/zinc/99/56/05/573995605.db2.gz BYUFCBOBITUAPL-CSMHCCOUSA-N 0 1 153.229 0.177 10 30 ACEEMN C[C@H](C#N)n1ccnc1CN 82276585 574001528 /nfs/dbraw/zinc/00/15/28/574001528.db2.gz KCQMNTSJNCANHQ-ZCFIWIBFSA-N 0 1 150.185 0.426 10 30 ACEEMN N/C(CNC[C@@H]1CCCS1)=N\O 87669212 574008004 /nfs/dbraw/zinc/00/80/04/574008004.db2.gz ZKORBPSRGOCGQO-LURJTMIESA-N 0 1 189.284 0.218 10 30 ACEEMN COC1=C(C)C(=O)CC1=O 111339898 574007974 /nfs/dbraw/zinc/00/79/74/574007974.db2.gz VHSDLZNCAMQPIG-UHFFFAOYSA-N 0 1 140.138 0.449 10 30 ACEEMN 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187.202 0.232 10 30 ACEEMN C[C@H](C#N)CNC(C)(C)[C@@H](C)O 128184775 574033998 /nfs/dbraw/zinc/03/39/98/574033998.db2.gz GLIOOYGTTUCWDQ-HTQZYQBOSA-N 0 1 170.256 0.895 10 30 ACEEMN N#CCCN[C@@H]1C[C@H]2CC[C@@H]1O2 87791903 574034535 /nfs/dbraw/zinc/03/45/35/574034535.db2.gz YQCWXBWVVYTGRN-HLTSFMKQSA-N 0 1 166.224 0.810 10 30 ACEEMN C[C@@H]1CC[N@@H+](C[C@H](O)CC#N)CCO1 932341607 629655177 /nfs/dbraw/zinc/65/51/77/629655177.db2.gz KYFDAWPRGSFSJL-NXEZZACHSA-N 0 1 198.266 0.372 10 30 ACEEMN C[C@@H]1CCN(C[C@H](O)CC#N)CCO1 932341607 629655186 /nfs/dbraw/zinc/65/51/86/629655186.db2.gz KYFDAWPRGSFSJL-NXEZZACHSA-N 0 1 198.266 0.372 10 30 ACEEMN C[C@H]1CC[N@@H+](C[C@H](O)CC#N)CCO1 932341608 629655755 /nfs/dbraw/zinc/65/57/55/629655755.db2.gz KYFDAWPRGSFSJL-VHSXEESVSA-N 0 1 198.266 0.372 10 30 ACEEMN C[C@H]1CCN(C[C@H](O)CC#N)CCO1 932341608 629655760 /nfs/dbraw/zinc/65/57/60/629655760.db2.gz KYFDAWPRGSFSJL-VHSXEESVSA-N 0 1 198.266 0.372 10 30 ACEEMN C[C@H](NCCC#N)[C@@H](C)O 306738347 629672472 /nfs/dbraw/zinc/67/24/72/629672472.db2.gz AFLURLSCPIKJRU-NKWVEPMBSA-N 0 1 142.202 0.259 10 30 ACEEMN C[C@H](O)[C@@H](C)NCCC#N 306738354 629672725 /nfs/dbraw/zinc/67/27/25/629672725.db2.gz AFLURLSCPIKJRU-RQJHMYQMSA-N 0 1 142.202 0.259 10 30 ACEEMN C=CCCC(=O)Nc1c[nH]nn1 306752374 629673139 /nfs/dbraw/zinc/67/31/39/629673139.db2.gz ACKAAVAMLACZRE-UHFFFAOYSA-N 0 1 166.184 0.709 10 30 ACEEMN C[C@@H](O)[C@@H](C)NCCC#N 306738349 629674148 /nfs/dbraw/zinc/67/41/48/629674148.db2.gz AFLURLSCPIKJRU-RNFRBKRXSA-N 0 1 142.202 0.259 10 30 ACEEMN C#CCN1CCC[C@@H]1C(=O)N(C)C 307196012 629749815 /nfs/dbraw/zinc/74/98/15/629749815.db2.gz SJZBEJODLOEGIV-SECBINFHSA-N 0 1 180.251 0.172 10 30 ACEEMN C#CCCON=C(N)C(C)C 307640547 629800494 /nfs/dbraw/zinc/80/04/94/629800494.db2.gz GENMDMAVTIGQSG-UHFFFAOYSA-N 0 1 154.213 0.955 10 30 ACEEMN CCC[C@@H](C(=O)NO)N(C)C 307758183 629809945 /nfs/dbraw/zinc/80/99/45/629809945.db2.gz NSFIOCZYWRWJIG-LURJTMIESA-N 0 1 160.217 0.222 10 30 ACEEMN CCC[C@H](C(=O)NO)N(C)C 307758184 629810267 /nfs/dbraw/zinc/81/02/67/629810267.db2.gz NSFIOCZYWRWJIG-ZCFIWIBFSA-N 0 1 160.217 0.222 10 30 ACEEMN C=CC(C)(C)NC(=O)Cc1nnc[nH]1 891266960 629814432 /nfs/dbraw/zinc/81/44/32/629814432.db2.gz YLMVOXHCAGCJFA-UHFFFAOYSA-N 0 1 194.238 0.428 10 30 ACEEMN C=CC(C)(C)NC(=O)[C@@H]1CC1[N+](=O)[O-] 891266035 629814481 /nfs/dbraw/zinc/81/44/81/629814481.db2.gz BPIYYFKCKHKZRX-RNFRBKRXSA-N 0 1 198.222 0.732 10 30 ACEEMN C=CC(C)(C)NC(=O)c1cnn[nH]1 891272515 629817521 /nfs/dbraw/zinc/81/75/21/629817521.db2.gz MAULYDIGYUBMLM-UHFFFAOYSA-N 0 1 180.211 0.499 10 30 ACEEMN C#CCN(CC#C)C[C@@H](O)CC 307955249 629825593 /nfs/dbraw/zinc/82/55/93/629825593.db2.gz QUQHFJXEQLQERJ-JTQLQIEISA-N 0 1 165.236 0.326 10 30 ACEEMN C#C[C@H](C)N(C)Cc1n[nH]c(C)n1 306321474 629826900 /nfs/dbraw/zinc/82/69/00/629826900.db2.gz BZHBOHCVDGBKTM-ZETCQYMHSA-N 0 1 178.239 0.567 10 30 ACEEMN C#C[C@H](C)N(C)c1cc(C)nc(N)n1 306753936 629831322 /nfs/dbraw/zinc/83/13/22/629831322.db2.gz JYGDSKSINLKNSQ-QMMMGPOBSA-N 0 1 190.250 0.825 10 30 ACEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CCOC[C@@H](C)C1 307449784 629834231 /nfs/dbraw/zinc/83/42/31/629834231.db2.gz MZLGMOLJZUGLJA-IUCAKERBSA-N 0 1 199.250 0.594 10 30 ACEEMN CC(C)(O)C[N@H+]1CCC[C@@H](C#N)C1 70663385 629839738 /nfs/dbraw/zinc/83/97/38/629839738.db2.gz NAOOFUZYPRQKBE-VIFPVBQESA-N 0 1 182.267 0.993 10 30 ACEEMN CC(C)(O)CN1CCC[C@@H](C#N)C1 70663385 629839744 /nfs/dbraw/zinc/83/97/44/629839744.db2.gz NAOOFUZYPRQKBE-VIFPVBQESA-N 0 1 182.267 0.993 10 30 ACEEMN CC(C)(O)C[N@H+]1CCC[C@H](C#N)C1 70663384 629840689 /nfs/dbraw/zinc/84/06/89/629840689.db2.gz NAOOFUZYPRQKBE-SECBINFHSA-N 0 1 182.267 0.993 10 30 ACEEMN CC(C)(O)CN1CCC[C@H](C#N)C1 70663384 629840693 /nfs/dbraw/zinc/84/06/93/629840693.db2.gz NAOOFUZYPRQKBE-SECBINFHSA-N 0 1 182.267 0.993 10 30 ACEEMN C#CCN[C@@H]1C(=O)NCC1(CC)CC 933292113 629843120 /nfs/dbraw/zinc/84/31/20/629843120.db2.gz CBSMFWGWJLKBHC-SECBINFHSA-N 0 1 194.278 0.514 10 30 ACEEMN C=C[C@H](C)[C@H](N)C(=O)OCC 69553668 629843137 /nfs/dbraw/zinc/84/31/37/629843137.db2.gz ZQXTZEYHHLQHCQ-BQBZGAKWSA-N 0 1 157.213 0.699 10 30 ACEEMN C=C[C@H](CO)NCc1cncnc1 308192691 629843228 /nfs/dbraw/zinc/84/32/28/629843228.db2.gz PIGJZSUUGKXKJI-SECBINFHSA-N 0 1 179.223 0.113 10 30 ACEEMN C#CCN[C@H]1C(=O)NCC1(CC)CC 933292115 629844112 /nfs/dbraw/zinc/84/41/12/629844112.db2.gz CBSMFWGWJLKBHC-VIFPVBQESA-N 0 1 194.278 0.514 10 30 ACEEMN C#CCCCN1CCOC[C@@H]1COC 933329157 629853889 /nfs/dbraw/zinc/85/38/89/629853889.db2.gz GKFQOFJMJITVAV-NSHDSACASA-N 0 1 197.278 0.747 10 30 ACEEMN C#CCCCN1CCOC[C@H]1COC 933329156 629854209 /nfs/dbraw/zinc/85/42/09/629854209.db2.gz GKFQOFJMJITVAV-LLVKDONJSA-N 0 1 197.278 0.747 10 30 ACEEMN CCCCC(=O)C(C#N)C(=O)NC 308384383 629861853 /nfs/dbraw/zinc/86/18/53/629861853.db2.gz WEBNPJPOJFPJJM-ZETCQYMHSA-N 0 1 182.223 0.631 10 30 ACEEMN CCCCC(=O)C(C#N)C(=O)NC 308384382 629862159 /nfs/dbraw/zinc/86/21/59/629862159.db2.gz WEBNPJPOJFPJJM-SSDOTTSWSA-N 0 1 182.223 0.631 10 30 ACEEMN C=CC[C@@H]1CCN1CC(=O)NC 934462441 629883498 /nfs/dbraw/zinc/88/34/98/629883498.db2.gz DITWKDJBBJMQAB-MRVPVSSYSA-N 0 1 168.240 0.383 10 30 ACEEMN C=CC[C@H]1CCN1CC(=O)N(C)C 934459748 629884113 /nfs/dbraw/zinc/88/41/13/629884113.db2.gz CYLIYUDIXZQMCR-VIFPVBQESA-N 0 1 182.267 0.725 10 30 ACEEMN C=CC[C@@H]1CCN1CC(=O)N(C)C 934459746 629884576 /nfs/dbraw/zinc/88/45/76/629884576.db2.gz CYLIYUDIXZQMCR-SECBINFHSA-N 0 1 182.267 0.725 10 30 ACEEMN C=CC[C@H]1CCN1Cc1c[nH]nn1 934464510 629884613 /nfs/dbraw/zinc/88/46/13/629884613.db2.gz PGPDIAHKCCSHHE-VIFPVBQESA-N 0 1 178.239 0.955 10 30 ACEEMN C=CC[C@H]1CCN1CC[N+](=O)[O-] 934461594 629884624 /nfs/dbraw/zinc/88/46/24/629884624.db2.gz NTXOGDZLSWIRTN-QMMMGPOBSA-N 0 1 170.212 0.914 10 30 ACEEMN C=CC[C@@H]1CCN1CC[N+](=O)[O-] 934461591 629885560 /nfs/dbraw/zinc/88/55/60/629885560.db2.gz NTXOGDZLSWIRTN-MRVPVSSYSA-N 0 1 170.212 0.914 10 30 ACEEMN C=CC[C@H]1CCN1CC(=O)NC 934462443 629886518 /nfs/dbraw/zinc/88/65/18/629886518.db2.gz DITWKDJBBJMQAB-QMMMGPOBSA-N 0 1 168.240 0.383 10 30 ACEEMN C=CC[C@@H]1CCN1Cc1c[nH]nn1 934464508 629886540 /nfs/dbraw/zinc/88/65/40/629886540.db2.gz PGPDIAHKCCSHHE-SECBINFHSA-N 0 1 178.239 0.955 10 30 ACEEMN C=CC[C@@H]1CCN1CC(N)=O 934470574 629886835 /nfs/dbraw/zinc/88/68/35/629886835.db2.gz FMJAGNNUHARTBN-SSDOTTSWSA-N 0 1 154.213 0.122 10 30 ACEEMN C#CCNC(=O)CN1CC[C@@H]1CC=C 934472569 629886955 /nfs/dbraw/zinc/88/69/55/629886955.db2.gz SGFCKOJKDFUFRT-JTQLQIEISA-N 0 1 192.262 0.386 10 30 ACEEMN C#CCNC(=O)CN1CC[C@H]1CC=C 934472570 629887016 /nfs/dbraw/zinc/88/70/16/629887016.db2.gz SGFCKOJKDFUFRT-SNVBAGLBSA-N 0 1 192.262 0.386 10 30 ACEEMN C=CC[C@H]1CCN1CC(N)=O 934470577 629887035 /nfs/dbraw/zinc/88/70/35/629887035.db2.gz FMJAGNNUHARTBN-ZETCQYMHSA-N 0 1 154.213 0.122 10 30 ACEEMN C=CC[C@H]1CCN1CC(=O)NC1CC1 934472298 629887101 /nfs/dbraw/zinc/88/71/01/629887101.db2.gz QPRIEZRSGNMQNT-JTQLQIEISA-N 0 1 194.278 0.915 10 30 ACEEMN C=CC[C@@H]1CCN1CC(=O)NC1CC1 934472299 629887330 /nfs/dbraw/zinc/88/73/30/629887330.db2.gz QPRIEZRSGNMQNT-SNVBAGLBSA-N 0 1 194.278 0.915 10 30 ACEEMN C=CCCOCC(=O)Nc1c[nH]nn1 935596214 629931332 /nfs/dbraw/zinc/93/13/32/629931332.db2.gz IBXUYMSSBYQPMS-UHFFFAOYSA-N 0 1 196.210 0.336 10 30 ACEEMN C=C[C@@](C)(O)CC(=O)Nc1c[nH]nn1 935597826 629931367 /nfs/dbraw/zinc/93/13/67/629931367.db2.gz OIRNNEVICRDHHR-MRVPVSSYSA-N 0 1 196.210 0.070 10 30 ACEEMN C=C[C@](C)(O)CC(=O)Nc1c[nH]nn1 935597829 629937167 /nfs/dbraw/zinc/93/71/67/629937167.db2.gz OIRNNEVICRDHHR-QMMMGPOBSA-N 0 1 196.210 0.070 10 30 ACEEMN C#CCON=C1CN(C)C[C@@H]1C 307945057 629966751 /nfs/dbraw/zinc/96/67/51/629966751.db2.gz HWQAHAJUSVQARW-QMMMGPOBSA-N 0 1 166.224 0.574 10 30 ACEEMN C#CCON=C1CN(C)C[C@H]1C 307945055 629971143 /nfs/dbraw/zinc/97/11/43/629971143.db2.gz HWQAHAJUSVQARW-MRVPVSSYSA-N 0 1 166.224 0.574 10 30 ACEEMN C#CCN(CC#C)C[C@H](C)CO 307954499 629974775 /nfs/dbraw/zinc/97/47/75/629974775.db2.gz QIPNVEHXBMDAOF-JTQLQIEISA-N 0 1 165.236 0.183 10 30 ACEEMN C#CCN(CC#C)C[C@@H](C)CO 307954500 629974800 /nfs/dbraw/zinc/97/48/00/629974800.db2.gz QIPNVEHXBMDAOF-SNVBAGLBSA-N 0 1 165.236 0.183 10 30 ACEEMN CCC(N)=NOCCC1(O)CC1 308004880 629979476 /nfs/dbraw/zinc/97/94/76/629979476.db2.gz CTVQWMIGQQWHBE-UHFFFAOYSA-N 0 1 172.228 0.600 10 30 ACEEMN CCCC(=O)C(C#N)C(=O)NC 308056513 629980057 /nfs/dbraw/zinc/98/00/57/629980057.db2.gz USSKADSCHSRXFR-ZCFIWIBFSA-N 0 1 168.196 0.241 10 30 ACEEMN C=C(CC)CN(C)[C@H](C)C(N)=O 308048791 629980600 /nfs/dbraw/zinc/98/06/00/629980600.db2.gz QVERHJGNZIQQPD-MRVPVSSYSA-N 0 1 170.256 0.758 10 30 ACEEMN C#CCN1CCC[C@H]1COC(C)=O 308152249 629989328 /nfs/dbraw/zinc/98/93/28/629989328.db2.gz PAWKSBULNZRWCF-JTQLQIEISA-N 0 1 181.235 0.647 10 30 ACEEMN N#CCCCNCc1cncnc1 308190208 629998366 /nfs/dbraw/zinc/99/83/66/629998366.db2.gz NFEFUAZYYJUJMA-UHFFFAOYSA-N 0 1 176.223 0.870 10 30 ACEEMN CCOC(C)=Nc1[nH]cnc1C(N)=O 252622930 521627419 /nfs/dbraw/zinc/62/74/19/521627419.db2.gz OGDKJNNSLNFZBI-UHFFFAOYSA-N 0 1 196.210 0.595 10 30 ACEEMN C#CCN(CC#C)C[C@H](O)C(C)C 308330026 630010268 /nfs/dbraw/zinc/01/02/68/630010268.db2.gz JXKAUNGZMXAZIR-NSHDSACASA-N 0 1 179.263 0.572 10 30 ACEEMN C#CCN(CC#C)C[C@@H](O)C(C)C 308330025 630010441 /nfs/dbraw/zinc/01/04/41/630010441.db2.gz JXKAUNGZMXAZIR-LLVKDONJSA-N 0 1 179.263 0.572 10 30 ACEEMN C[C@H](C#N)OCCN1CCCOCC1 308530157 630017582 /nfs/dbraw/zinc/01/75/82/630017582.db2.gz CFTIBDHLDSHWJZ-SNVBAGLBSA-N 0 1 198.266 0.637 10 30 ACEEMN C=C(C)CN[C@@H](CO)c1ccnn1C 930700087 630027987 /nfs/dbraw/zinc/02/79/87/630027987.db2.gz OROPAPFGZUMGFA-VIFPVBQESA-N 0 1 195.266 0.619 10 30 ACEEMN N#CC[C@@H](O)CN1C[C@@H]2C[C@H]1CS2 930706773 630028559 /nfs/dbraw/zinc/02/85/59/630028559.db2.gz ZQCYIPBZPDOKIK-YIZRAAEISA-N 0 1 198.291 0.451 10 30 ACEEMN C=C(C)CN[C@H](CO)c1ccnn1C 930700086 630028620 /nfs/dbraw/zinc/02/86/20/630028620.db2.gz OROPAPFGZUMGFA-SECBINFHSA-N 0 1 195.266 0.619 10 30 ACEEMN CC[C@H](CO)N1CC[C@](C)(C#N)C1 931061979 630032784 /nfs/dbraw/zinc/03/27/84/630032784.db2.gz GBULABBIXUVBML-NXEZZACHSA-N 0 1 182.267 0.993 10 30 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