smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)CCNC(=O)N1CCOCC1 335660461 533487497 /nfs/dbraw/zinc/48/74/97/533487497.db2.gz AGIVDGIMYLVQKR-UHFFFAOYSA-N 0 0 198.266 0.994 20 30 ACEDRN C=C(C)CNC(=O)c1cn(C)nn1 306737008 533516241 /nfs/dbraw/zinc/51/62/41/533516241.db2.gz YGPHJNBWYVQSBA-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C=C(C)CNC(=O)c1cnns1 167663915 533516272 /nfs/dbraw/zinc/51/62/72/533516272.db2.gz RKYPDCZTVNISIU-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN C=C(C)CNC(=O)c1ccon1 160404696 533517064 /nfs/dbraw/zinc/51/70/64/533517064.db2.gz VRZRRQOOTIDGAZ-UHFFFAOYSA-N 0 0 166.180 0.981 20 30 ACEDRN C=C(C)CNC(=O)c1ccncn1 306344640 533517236 /nfs/dbraw/zinc/51/72/36/533517236.db2.gz OGJRFABQUCTUME-UHFFFAOYSA-N 0 0 177.207 0.783 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@H]1CNC(N)=O 306943566 534324323 /nfs/dbraw/zinc/32/43/23/534324323.db2.gz ABBJBUHCZOVWOB-YUMQZZPRSA-N 0 0 184.239 0.636 20 30 ACEDRN CC(=O)NCC1(CC#N)CC1 307512349 534347982 /nfs/dbraw/zinc/34/79/82/534347982.db2.gz MNAAZJMNNURRLT-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN C=C(C)[C@H]1OCC[C@@H]1CNC(N)=O 306943560 534350901 /nfs/dbraw/zinc/35/09/01/534350901.db2.gz ABBJBUHCZOVWOB-HTQZYQBOSA-N 0 0 184.239 0.636 20 30 ACEDRN C=C(CC)CN1CCCS1(=O)=O 306574626 534385500 /nfs/dbraw/zinc/38/55/00/534385500.db2.gz RPWUNDBZRNXSJZ-UHFFFAOYSA-N 0 0 189.280 0.988 20 30 ACEDRN C=C(CC)Cn1cnn(C)c1=O 306928262 534425848 /nfs/dbraw/zinc/42/58/48/534425848.db2.gz XMROZASRGUZWIY-UHFFFAOYSA-N 0 0 167.212 0.548 20 30 ACEDRN C=C(CC)Cn1nnnc1C 307677183 534427277 /nfs/dbraw/zinc/42/72/77/534427277.db2.gz INILFAWWJKYIRK-UHFFFAOYSA-N 0 0 152.201 0.948 20 30 ACEDRN C=CCn1c(C)cncc1=O 306220577 534434008 /nfs/dbraw/zinc/43/40/08/534434008.db2.gz UZCMNHLHYDFAFN-UHFFFAOYSA-N 0 0 150.181 0.738 20 30 ACEDRN C=CCn1cc([N+](=O)[O-])ccc1=O 71515187 534463885 /nfs/dbraw/zinc/46/38/85/534463885.db2.gz NGEKRWWFHOBLEL-UHFFFAOYSA-N 0 0 180.163 0.943 20 30 ACEDRN C=C1CCN(CC(=O)NC)CC1 306924249 534465211 /nfs/dbraw/zinc/46/52/11/534465211.db2.gz ITRZRCGYSHYFNG-UHFFFAOYSA-N 0 0 168.240 0.384 20 30 ACEDRN C=CC(C)(C)C(=O)N1CC(O)C1 334757058 534493131 /nfs/dbraw/zinc/49/31/31/534493131.db2.gz OVOWOPXRDKNDCZ-UHFFFAOYSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1COCCO1 306429841 534495250 /nfs/dbraw/zinc/49/52/50/534495250.db2.gz PMQVPVFAFRNLIH-SFYZADRCSA-N 0 0 185.223 0.093 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCCO1 306285808 534496876 /nfs/dbraw/zinc/49/68/76/534496876.db2.gz KFXNMCORWORXJO-HTQZYQBOSA-N 0 0 169.224 0.856 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cc[nH]c(=O)c1 230201793 534498289 /nfs/dbraw/zinc/49/82/89/534498289.db2.gz UIAXEIXHVZANLG-SSDOTTSWSA-N 0 0 192.218 0.679 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccc(=O)[nH]c1 130673943 534499458 /nfs/dbraw/zinc/49/94/58/534499458.db2.gz VWAHRYVZIUJXQY-SSDOTTSWSA-N 0 0 192.218 0.679 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cccc(=O)[nH]1 235203988 534501272 /nfs/dbraw/zinc/50/12/72/534501272.db2.gz MAMHFTDMKVBISH-SSDOTTSWSA-N 0 0 192.218 0.679 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cn[nH]c1 130682653 534503547 /nfs/dbraw/zinc/50/35/47/534503547.db2.gz ZWUYNGGBDHYSPX-ZCFIWIBFSA-N 0 0 165.196 0.714 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnnn1C 306755241 534504986 /nfs/dbraw/zinc/50/49/86/534504986.db2.gz LBTIIIYCGBDDRG-ZCFIWIBFSA-N 0 0 180.211 0.119 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnn(C)c1 307753781 534505222 /nfs/dbraw/zinc/50/52/22/534505222.db2.gz XCCCNGBCXXFZCD-SSDOTTSWSA-N 0 0 179.223 0.724 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ncn(C)n1 307465700 534505292 /nfs/dbraw/zinc/50/52/92/534505292.db2.gz ADDKKOJGYQAEGY-ZCFIWIBFSA-N 0 0 180.211 0.119 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)NC1CC1 307962794 534510621 /nfs/dbraw/zinc/51/06/21/534510621.db2.gz YNOLMILUBXGJES-ZCFIWIBFSA-N 0 0 190.268 0.147 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)N1CCC1 335585414 534510792 /nfs/dbraw/zinc/51/07/92/534510792.db2.gz NHBDOBMPZIJAJP-SSDOTTSWSA-N 0 0 190.268 0.101 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)NC1CC1 336308103 534600212 /nfs/dbraw/zinc/60/02/12/534600212.db2.gz WHVNWKGJJSJFRX-BDAKNGLRSA-N 0 0 196.250 0.792 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCOC[C@H]1C 336175063 534639741 /nfs/dbraw/zinc/63/97/41/534639741.db2.gz XLOWBCFXRNKJCG-DTWKUNHWSA-N 0 0 198.266 0.991 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1COCCO1 306429842 534655756 /nfs/dbraw/zinc/65/57/56/534655756.db2.gz PMQVPVFAFRNLIH-YUMQZZPRSA-N 0 0 185.223 0.093 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1COCCO1 306429840 534657692 /nfs/dbraw/zinc/65/76/92/534657692.db2.gz PMQVPVFAFRNLIH-JGVFFNPUSA-N 0 0 185.223 0.093 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccn[nH]1 306451830 534660944 /nfs/dbraw/zinc/66/09/44/534660944.db2.gz WQJWCBWXNINRDO-LURJTMIESA-N 0 0 165.196 0.714 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccc(=O)[nH]c1 130673714 534661287 /nfs/dbraw/zinc/66/12/87/534661287.db2.gz VWAHRYVZIUJXQY-ZETCQYMHSA-N 0 0 192.218 0.679 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cn[nH]c1 130682424 534662991 /nfs/dbraw/zinc/66/29/91/534662991.db2.gz ZWUYNGGBDHYSPX-LURJTMIESA-N 0 0 165.196 0.714 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnc[nH]1 306259839 534663506 /nfs/dbraw/zinc/66/35/06/534663506.db2.gz UFCUAIVATNTGEB-LURJTMIESA-N 0 0 165.196 0.714 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cn(C)nn1 307720588 534663666 /nfs/dbraw/zinc/66/36/66/534663666.db2.gz PAVOGTPWPYYWFJ-LURJTMIESA-N 0 0 180.211 0.119 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnnn1C 306755240 534664683 /nfs/dbraw/zinc/66/46/83/534664683.db2.gz LBTIIIYCGBDDRG-LURJTMIESA-N 0 0 180.211 0.119 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnns1 307579604 534664749 /nfs/dbraw/zinc/66/47/49/534664749.db2.gz QBZJYFIBOOVWBM-YFKPBYRVSA-N 0 0 183.236 0.842 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnn(C)c1 307753782 534665018 /nfs/dbraw/zinc/66/50/18/534665018.db2.gz XCCCNGBCXXFZCD-ZETCQYMHSA-N 0 0 179.223 0.724 20 30 ACEDRN N#CCNC(=O)[C@H]1CCCCS1 87679911 534688376 /nfs/dbraw/zinc/68/83/76/534688376.db2.gz HLFKCZQYGDMUOP-SSDOTTSWSA-N 0 0 184.264 0.912 20 30 ACEDRN N#CCNC(=O)Cc1ccccc1O 87797736 534688510 /nfs/dbraw/zinc/68/85/10/534688510.db2.gz BEFHWOXRGVHWGE-UHFFFAOYSA-N 0 0 190.202 0.574 20 30 ACEDRN CC#CCNC(=O)c1ccn[nH]1 306422945 534716069 /nfs/dbraw/zinc/71/60/69/534716069.db2.gz HSCKFLHVQMDANI-UHFFFAOYSA-N 0 0 163.180 0.163 20 30 ACEDRN CC#CCNC(=O)c1cc[nH]c1 307213261 534716160 /nfs/dbraw/zinc/71/61/60/534716160.db2.gz XICOYYPTHJVBES-UHFFFAOYSA-N 0 0 162.192 0.768 20 30 ACEDRN CC#CCNC(=O)c1ccc(C)nn1 336281856 534716552 /nfs/dbraw/zinc/71/65/52/534716552.db2.gz LTHQYKGCIZLIQT-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN C=CCN1CCO[C@H](C#N)C1 82474176 534848581 /nfs/dbraw/zinc/84/85/81/534848581.db2.gz QDQBLPMTMOYONY-MRVPVSSYSA-N 0 0 152.197 0.397 20 30 ACEDRN C=CCNC(=O)C1(C#N)CCC1 82730579 534855800 /nfs/dbraw/zinc/85/58/00/534855800.db2.gz OGNPHYNBUQMZGG-UHFFFAOYSA-N 0 0 164.208 0.982 20 30 ACEDRN C=CCNC(=O)C1(O)CCCCC1 307378819 534855878 /nfs/dbraw/zinc/85/58/78/534855878.db2.gz CXOXKMXZWLMQND-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=CCNC(=O)C1CCC(O)CC1 84448054 534855944 /nfs/dbraw/zinc/85/59/44/534855944.db2.gz NFPZLINPTKJQAE-UHFFFAOYSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCNC(=O)N1C[C@@H](C)[C@H](CO)C1 336076162 534861479 /nfs/dbraw/zinc/86/14/79/534861479.db2.gz BYCGFBBHCJFHNU-BDAKNGLRSA-N 0 0 198.266 0.442 20 30 ACEDRN C=CCNC(=O)c1ccc[nH]1 74701430 534864552 /nfs/dbraw/zinc/86/45/52/534864552.db2.gz XXODUGIAXLNDIC-UHFFFAOYSA-N 0 0 150.181 0.931 20 30 ACEDRN C=CCNC(=O)c1cccc(=O)n1C 336467109 534865658 /nfs/dbraw/zinc/86/56/58/534865658.db2.gz VEZKEPAJQGDLSJ-UHFFFAOYSA-N 0 0 192.218 0.301 20 30 ACEDRN CCCCC(=O)N1CCO[C@@H](C#N)C1 82473519 534933364 /nfs/dbraw/zinc/93/33/64/534933364.db2.gz KGEJHVJCRCKOII-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCCCC(=O)N1CCO[C@H](C#N)C1 82473518 534933930 /nfs/dbraw/zinc/93/39/30/534933930.db2.gz KGEJHVJCRCKOII-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CC1(C)C[C@]1(C#N)NS(C)(=O)=O 306540404 534939395 /nfs/dbraw/zinc/93/93/95/534939395.db2.gz WEIWLAKOIYPPIH-SSDOTTSWSA-N 0 0 188.252 0.228 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC(F)C1 307696569 534968779 /nfs/dbraw/zinc/96/87/79/534968779.db2.gz KLQJAWQFDWIRLQ-UHFFFAOYSA-N 0 0 170.187 0.716 20 30 ACEDRN CC(C)(C#N)CNC(=O)N1CCC1 307484749 534994067 /nfs/dbraw/zinc/99/40/67/534994067.db2.gz IKJQPSQXDZEGAZ-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@H]1CCOC1 163783252 534998342 /nfs/dbraw/zinc/99/83/42/534998342.db2.gz KXGPVGHIEJAFEF-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1cnc[nH]1 334335365 535128533 /nfs/dbraw/zinc/12/85/33/535128533.db2.gz QNZYZIMZODIRCU-SSDOTTSWSA-N 0 0 192.222 0.688 20 30 ACEDRN CC(C)[C@H](O)C(=O)N1CC(C)(C#N)C1 335219078 535129671 /nfs/dbraw/zinc/12/96/71/535129671.db2.gz QIXUMFYFTHNFDT-QMMMGPOBSA-N 0 0 196.250 0.375 20 30 ACEDRN CC(C)N1CCN(CCC#N)CC1=O 261051995 535199327 /nfs/dbraw/zinc/19/93/27/535199327.db2.gz JWVRTCOXAXTKOM-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN CC(C)[C@H]1CN(CC#N)CCO1 306768780 535235321 /nfs/dbraw/zinc/23/53/21/535235321.db2.gz ZNNUTHYHFCKJOU-SECBINFHSA-N 0 0 168.240 0.867 20 30 ACEDRN CC(C)(O)CC(=O)NC1(C#N)CCC1 336411362 535278997 /nfs/dbraw/zinc/27/89/97/535278997.db2.gz ZBYVDNQQSCHWHS-UHFFFAOYSA-N 0 0 196.250 0.710 20 30 ACEDRN CC(C)CC(=O)N[C@@]1(C#N)CCOC1 336078223 535379822 /nfs/dbraw/zinc/37/98/22/535379822.db2.gz HUZAVBDIYZOCSG-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1CC(=O)C1 306363014 535391544 /nfs/dbraw/zinc/39/15/44/535391544.db2.gz VZYGWIPZGDDNMQ-ZETCQYMHSA-N 0 0 180.207 0.384 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cc(C)n[nH]1 259646109 535393009 /nfs/dbraw/zinc/39/30/09/535393009.db2.gz LYHLUVITDPACMZ-ZETCQYMHSA-N 0 0 192.222 0.750 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cn(C)cn1 230162062 535395046 /nfs/dbraw/zinc/39/50/46/535395046.db2.gz FOVUGODETBNZNU-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnc[nH]1 306974078 535395445 /nfs/dbraw/zinc/39/54/45/535395445.db2.gz XXTFMUUIHPWGRE-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN CCN1CC(=O)N(C[C@@H](C)C#N)C1=O 261098124 535439936 /nfs/dbraw/zinc/43/99/36/535439936.db2.gz XNECBBRAAUXMJA-ZETCQYMHSA-N 0 0 195.222 0.430 20 30 ACEDRN CCO[C@H](C)C(=O)N1CC(C)(C#N)C1 336412982 535548286 /nfs/dbraw/zinc/54/82/86/535548286.db2.gz QXZRWSRBIGJUAB-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN1CCN(CC#N)C(C)(C)C1=O 335879089 535648259 /nfs/dbraw/zinc/64/82/59/535648259.db2.gz YOIIBAMTMWKMDD-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN CCN(C)C(=O)N1CCO[C@H](C#N)C1 86655433 535728925 /nfs/dbraw/zinc/72/89/25/535728925.db2.gz XTENCKUZVQYERU-MRVPVSSYSA-N 0 0 197.238 0.282 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC(OC)C1 335550927 535967241 /nfs/dbraw/zinc/96/72/41/535967241.db2.gz NNMWGLGBFFGXHN-JTQLQIEISA-N 0 0 196.250 0.783 20 30 ACEDRN CCc1cccnc1C(=O)NCC#N 336376079 535986173 /nfs/dbraw/zinc/98/61/73/535986173.db2.gz OKDVKKCCKBPDJT-UHFFFAOYSA-N 0 0 189.218 0.897 20 30 ACEDRN CCc1c(C(=O)NCC#N)ccn1C 336449088 536051761 /nfs/dbraw/zinc/05/17/61/536051761.db2.gz BJXZVCPDVCDTGQ-UHFFFAOYSA-N 0 0 191.234 0.841 20 30 ACEDRN CCc1csc(=O)n1CC#N 335449344 536111427 /nfs/dbraw/zinc/11/14/27/536111427.db2.gz ZQORGCQMZLTZIW-UHFFFAOYSA-N 0 0 168.221 0.996 20 30 ACEDRN CCc1cc(C(=O)N[C@H](C)C#N)[nH]n1 334942358 536128842 /nfs/dbraw/zinc/12/88/42/536128842.db2.gz KDBCXILVILWYEJ-ZCFIWIBFSA-N 0 0 192.222 0.614 20 30 ACEDRN CN(CC#N)c1cnn(C)c1 306363507 536165308 /nfs/dbraw/zinc/16/53/08/536165308.db2.gz YFOZDTNJBVDPOI-UHFFFAOYSA-N 0 0 150.185 0.380 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1CCCCO1 50963279 536297122 /nfs/dbraw/zinc/29/71/22/536297122.db2.gz HIVYRMYJWLCPHE-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CN(CCC#N)C(=O)[C@@]1(C)CCOC1 336001302 536297125 /nfs/dbraw/zinc/29/71/25/536297125.db2.gz NQATYURRFRZJAP-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN CN(CCC#N)[C@@H]1CCCNC1=O 336553628 536300533 /nfs/dbraw/zinc/30/05/33/536300533.db2.gz FPVYJYZGFUBGNU-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CN(C[C@H]1CCC[C@@H]1O)C(=O)CC#N 335707476 536447420 /nfs/dbraw/zinc/44/74/20/536447420.db2.gz JCBHKFZDTJPVFP-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN COCCOCCOC(=O)CS 142747954 536517702 /nfs/dbraw/zinc/51/77/02/536517702.db2.gz REISVQFGJQBRRN-UHFFFAOYSA-N 0 0 194.252 0.122 20 30 ACEDRN COC[C@H]1CCCN(CC#N)C1 226562518 536520974 /nfs/dbraw/zinc/52/09/74/536520974.db2.gz SFPDGOIBVYXWHS-VIFPVBQESA-N 0 0 168.240 0.868 20 30 ACEDRN COC1(C(=O)NCC#N)CCCC1 306693245 536528456 /nfs/dbraw/zinc/52/84/56/536528456.db2.gz SUXCUQDYQJAGSB-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN COC1(C(=O)NCC#N)CCC1 306620720 536528948 /nfs/dbraw/zinc/52/89/48/536528948.db2.gz XPJZZWAUKXEWAP-UHFFFAOYSA-N 0 0 168.196 0.195 20 30 ACEDRN COC1(C)CN(C(=O)CC#N)C1 306617582 536570055 /nfs/dbraw/zinc/57/00/55/536570055.db2.gz QUGMRFXWXJSWJV-UHFFFAOYSA-N 0 0 168.196 0.147 20 30 ACEDRN CO[C@@H]1CCCN(C(=O)CC#N)C1 228897467 536606681 /nfs/dbraw/zinc/60/66/81/536606681.db2.gz UTIAHLPUIUZKIM-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CO[C@H]1CCC[C@H](C(=O)NCC#N)C1 334469186 536724652 /nfs/dbraw/zinc/72/46/52/536724652.db2.gz ZBBJYFWCBZEAJV-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN COC(=O)[C@H]1C[C@H](C)CCN1CC#N 336078052 536826318 /nfs/dbraw/zinc/82/63/18/536826318.db2.gz XCEKFOKCGLWSOU-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCC 17675256 537778521 /nfs/dbraw/zinc/77/85/21/537778521.db2.gz XQNRMINMPGNEPW-MRVPVSSYSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCC 17675255 537779410 /nfs/dbraw/zinc/77/94/10/537779410.db2.gz XQNRMINMPGNEPW-QMMMGPOBSA-N 0 0 157.213 0.450 20 30 ACEDRN C=CCN(CC=C)C(=O)CO 36761572 537800103 /nfs/dbraw/zinc/80/01/03/537800103.db2.gz PROBFTNVXBLEEN-UHFFFAOYSA-N 0 0 155.197 0.179 20 30 ACEDRN C=CCOc1coc(CO)cc1=O 36262589 537803542 /nfs/dbraw/zinc/80/35/42/537803542.db2.gz ZGNSJRVYNZMFOW-UHFFFAOYSA-N 0 0 182.175 0.697 20 30 ACEDRN C=C[C@H](C)NC(=O)c1nccnc1N 39074966 537831785 /nfs/dbraw/zinc/83/17/85/537831785.db2.gz SBNRNRAYJVDYJT-LURJTMIESA-N 0 0 192.222 0.363 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1nccnc1N 39074967 537832058 /nfs/dbraw/zinc/83/20/58/537832058.db2.gz SBNRNRAYJVDYJT-ZCFIWIBFSA-N 0 0 192.222 0.363 20 30 ACEDRN CC(C)C[C@H]([NH3+])C#CC(=O)[O-] 39147532 537833990 /nfs/dbraw/zinc/83/39/90/537833990.db2.gz HJQQYGXSHARBAG-SSDOTTSWSA-N 0 0 155.197 0.448 20 30 ACEDRN C=C(C)CS(=O)(=O)N(C)C 39261114 537836996 /nfs/dbraw/zinc/83/69/96/537836996.db2.gz QCRYSDZPKYQJBD-UHFFFAOYSA-N 0 0 163.242 0.454 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)C1CC1 44814865 537850502 /nfs/dbraw/zinc/85/05/02/537850502.db2.gz KEFMPOFXTIQCDU-ZCFIWIBFSA-N 0 0 152.197 0.767 20 30 ACEDRN O=C1NC[C@H](CS)O1 80908407 537875396 /nfs/dbraw/zinc/87/53/96/537875396.db2.gz NMSNIRSVFMCPFP-GSVOUGTGSA-N 0 0 133.172 0.025 20 30 ACEDRN O=C1NC[C@@H](CS)O1 80908410 537877886 /nfs/dbraw/zinc/87/78/86/537877886.db2.gz NMSNIRSVFMCPFP-VKHMYHEASA-N 0 0 133.172 0.025 20 30 ACEDRN Cc1nnc(CS)[nH]1 79029592 537878485 /nfs/dbraw/zinc/87/84/85/537878485.db2.gz SOPYFHVVBAMOPJ-UHFFFAOYSA-N 0 0 129.188 0.543 20 30 ACEDRN N#Cc1cccc(-n2cncn2)n1 81599021 537879197 /nfs/dbraw/zinc/87/91/97/537879197.db2.gz PSAGPEARRIAGFX-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN COCC[C@@]1(C#N)CCOC1 83776395 537900954 /nfs/dbraw/zinc/90/09/54/537900954.db2.gz NQFJOULEZGEKGV-QMMMGPOBSA-N 0 0 155.197 0.953 20 30 ACEDRN C[C@@]1(C#N)CCOC1 83776423 537900972 /nfs/dbraw/zinc/90/09/72/537900972.db2.gz KPBGRFCRMZARSP-LURJTMIESA-N 0 0 111.144 0.937 20 30 ACEDRN CC(C)(C#N)CCn1cnc(N)n1 83638972 537901028 /nfs/dbraw/zinc/90/10/28/537901028.db2.gz DQGGYISIVOJKQT-UHFFFAOYSA-N 0 0 179.227 0.800 20 30 ACEDRN COCC[C@]1(C#N)CCOC1 83776394 537902605 /nfs/dbraw/zinc/90/26/05/537902605.db2.gz NQFJOULEZGEKGV-MRVPVSSYSA-N 0 0 155.197 0.953 20 30 ACEDRN COC(=O)C#Cc1cnns1 83593143 537903076 /nfs/dbraw/zinc/90/30/76/537903076.db2.gz FTPMGFBMXJZZPZ-UHFFFAOYSA-N 0 0 168.177 0.063 20 30 ACEDRN COC(=O)C#Cc1csnn1 83592489 537903593 /nfs/dbraw/zinc/90/35/93/537903593.db2.gz QKFCWHOWIPZTBO-UHFFFAOYSA-N 0 0 168.177 0.063 20 30 ACEDRN CC(C)(C#N)CCS(N)(=O)=O 83639069 537903907 /nfs/dbraw/zinc/90/39/07/537903907.db2.gz QAZKZYJITUBJNN-UHFFFAOYSA-N 0 0 176.241 0.215 20 30 ACEDRN C=CC(=O)c1cnn(C)c1N 83944486 537906854 /nfs/dbraw/zinc/90/68/54/537906854.db2.gz CDOULRXHDKYUDN-UHFFFAOYSA-N 0 0 151.169 0.371 20 30 ACEDRN Cn1ncnc1CS 83971301 537907324 /nfs/dbraw/zinc/90/73/24/537907324.db2.gz DKDMWXXQZOJGMY-UHFFFAOYSA-N 0 0 129.188 0.245 20 30 ACEDRN CCn1ncnc1CS 83978541 537908237 /nfs/dbraw/zinc/90/82/37/537908237.db2.gz SKRDWMKJUOMTJQ-UHFFFAOYSA-N 0 0 143.215 0.728 20 30 ACEDRN N#CC[C@H](O)[C@@H]1CCCOC1 85878889 537912723 /nfs/dbraw/zinc/91/27/23/537912723.db2.gz HZMXBKYSNKVAAX-SFYZADRCSA-N 0 0 155.197 0.688 20 30 ACEDRN N#CC[C@@H](O)[C@@H]1CCCOC1 85878881 537912941 /nfs/dbraw/zinc/91/29/41/537912941.db2.gz HZMXBKYSNKVAAX-HTQZYQBOSA-N 0 0 155.197 0.688 20 30 ACEDRN N#CC[C@@H](O)C1CCOCC1 85878869 537913077 /nfs/dbraw/zinc/91/30/77/537913077.db2.gz SFLHEAZFOVXTLW-MRVPVSSYSA-N 0 0 155.197 0.688 20 30 ACEDRN N#CC[C@H](O)[C@H]1CCOC1 85878634 537913257 /nfs/dbraw/zinc/91/32/57/537913257.db2.gz PBAGYIYOMWVHDH-BQBZGAKWSA-N 0 0 141.170 0.297 20 30 ACEDRN N#CC[C@H](O)[C@H]1CCCOC1 85878885 537913666 /nfs/dbraw/zinc/91/36/66/537913666.db2.gz HZMXBKYSNKVAAX-YUMQZZPRSA-N 0 0 155.197 0.688 20 30 ACEDRN N#CC[C@H](O)[C@@H]1CCOC1 85878632 537913738 /nfs/dbraw/zinc/91/37/38/537913738.db2.gz PBAGYIYOMWVHDH-RQJHMYQMSA-N 0 0 141.170 0.297 20 30 ACEDRN N#CC[C@@H](O)[C@H]1CCOC1 85878628 537913753 /nfs/dbraw/zinc/91/37/53/537913753.db2.gz PBAGYIYOMWVHDH-NKWVEPMBSA-N 0 0 141.170 0.297 20 30 ACEDRN N#CC[C@H](O)C1CCOCC1 85878874 537914066 /nfs/dbraw/zinc/91/40/66/537914066.db2.gz SFLHEAZFOVXTLW-QMMMGPOBSA-N 0 0 155.197 0.688 20 30 ACEDRN C#CCCn1cc(S(C)(=O)=O)cn1 725251200 537914420 /nfs/dbraw/zinc/91/44/20/537914420.db2.gz YWUQUCRHIIFMKS-UHFFFAOYSA-N 0 0 198.247 0.310 20 30 ACEDRN N#CC[C@@H](O)[C@@H]1CCOC1 85878619 537914463 /nfs/dbraw/zinc/91/44/63/537914463.db2.gz PBAGYIYOMWVHDH-RNFRBKRXSA-N 0 0 141.170 0.297 20 30 ACEDRN N#CC[C@@H](O)[C@H]1CCCOC1 85878878 537915121 /nfs/dbraw/zinc/91/51/21/537915121.db2.gz HZMXBKYSNKVAAX-JGVFFNPUSA-N 0 0 155.197 0.688 20 30 ACEDRN C=C(CC)CS(N)(=O)=O 85070642 537915540 /nfs/dbraw/zinc/91/55/40/537915540.db2.gz NFWAHWWALHIKIY-UHFFFAOYSA-N 0 0 149.215 0.241 20 30 ACEDRN C[C@@H]1CCn2c(nc(N)c2C#N)C1 725258953 537924619 /nfs/dbraw/zinc/92/46/19/537924619.db2.gz IPEDRKFMTBTIMN-ZCFIWIBFSA-N 0 0 176.223 0.919 20 30 ACEDRN C[C@H]1CCn2c(nc(N)c2C#N)C1 725258948 537924724 /nfs/dbraw/zinc/92/47/24/537924724.db2.gz IPEDRKFMTBTIMN-LURJTMIESA-N 0 0 176.223 0.919 20 30 ACEDRN C=CCn1cc(N)c(C)cc1=O 86237748 537930715 /nfs/dbraw/zinc/93/07/15/537930715.db2.gz QWPFMROYSLTDQN-UHFFFAOYSA-N 0 0 164.208 0.925 20 30 ACEDRN Cc1cc(=O)n(CC#N)cc1N 86237678 537931287 /nfs/dbraw/zinc/93/12/87/537931287.db2.gz JSZGNYIIWYPHJX-UHFFFAOYSA-N 0 0 163.180 0.263 20 30 ACEDRN C=CC[C@@]1(O)CCS(=O)(=O)C1 86712647 537933773 /nfs/dbraw/zinc/93/37/73/537933773.db2.gz VBXQJGJHARRGGX-SSDOTTSWSA-N 0 0 176.237 0.112 20 30 ACEDRN C=CC[C@]1(O)CCS(=O)(=O)C1 86712644 537935730 /nfs/dbraw/zinc/93/57/30/537935730.db2.gz VBXQJGJHARRGGX-ZETCQYMHSA-N 0 0 176.237 0.112 20 30 ACEDRN Cn1cncc1CS 86895271 537937540 /nfs/dbraw/zinc/93/75/40/537937540.db2.gz XENXNONKNGLWCS-UHFFFAOYSA-N 0 0 128.200 0.850 20 30 ACEDRN N#CCC[C@@H](N)C#N 88189464 537940474 /nfs/dbraw/zinc/94/04/74/537940474.db2.gz OEJCZBUJXIJRST-RXMQYKEDSA-N 0 0 109.132 0.141 20 30 ACEDRN C=CCNC(=O)c1cc(OC)no1 90706657 537940586 /nfs/dbraw/zinc/94/05/86/537940586.db2.gz FOBJFRGPLMSTJA-UHFFFAOYSA-N 0 0 182.179 0.599 20 30 ACEDRN N#CCC[C@H](N)C#N 88189463 537940682 /nfs/dbraw/zinc/94/06/82/537940682.db2.gz OEJCZBUJXIJRST-YFKPBYRVSA-N 0 0 109.132 0.141 20 30 ACEDRN C#Cc1ncc[nH]1 95533186 537943838 /nfs/dbraw/zinc/94/38/38/537943838.db2.gz DIPJUMYFUATARL-UHFFFAOYSA-N 0 0 92.101 0.391 20 30 ACEDRN CN(CC(=O)NO)Cc1ccccc1 90741763 537943943 /nfs/dbraw/zinc/94/39/43/537943943.db2.gz MKXIFIJUNVAYFJ-UHFFFAOYSA-N 0 0 194.234 0.624 20 30 ACEDRN C=CCCS(=O)(=O)NCC=C 96658719 537944986 /nfs/dbraw/zinc/94/49/86/537944986.db2.gz XHJRLNPVGCBKCK-UHFFFAOYSA-N 0 0 175.253 0.668 20 30 ACEDRN C=CCCS(=O)(=O)NCCC 96658699 537945546 /nfs/dbraw/zinc/94/55/46/537945546.db2.gz NXHGANRIHPOVNA-UHFFFAOYSA-N 0 0 177.269 0.892 20 30 ACEDRN C=CCNC(=O)NCCOC(C)C 96710587 537946749 /nfs/dbraw/zinc/94/67/49/537946749.db2.gz LDYVUQZEVKUYTF-UHFFFAOYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCN(C)C(=O)NCC 104611987 537953590 /nfs/dbraw/zinc/95/35/90/537953590.db2.gz LBAGRLZVAMJJHH-UHFFFAOYSA-N 0 0 142.202 0.834 20 30 ACEDRN CC(C)[C@H]([NH3+])C#CC(=O)[O-] 104584440 537954514 /nfs/dbraw/zinc/95/45/14/537954514.db2.gz IOCLGOVVJYZQFT-ZCFIWIBFSA-N 0 0 141.170 0.058 20 30 ACEDRN N#CCCCn1cc(N)nn1 108282114 537961887 /nfs/dbraw/zinc/96/18/87/537961887.db2.gz FMSKLTMLXNZBDG-UHFFFAOYSA-N 0 0 151.173 0.164 20 30 ACEDRN O=CCOc1ccccn1 114880782 537967294 /nfs/dbraw/zinc/96/72/94/537967294.db2.gz SOKVSOZQZOFBDJ-UHFFFAOYSA-N 0 0 137.138 0.659 20 30 ACEDRN C=CC(=O)c1csc(CN)n1 124226946 537976287 /nfs/dbraw/zinc/97/62/87/537976287.db2.gz QOBROLHIZLJJJW-UHFFFAOYSA-N 0 0 168.221 0.971 20 30 ACEDRN C#CCN(C)c1ncc(C=O)cn1 126425966 537981156 /nfs/dbraw/zinc/98/11/56/537981156.db2.gz ZIYXLFZSGCSZGF-UHFFFAOYSA-N 0 0 175.191 0.359 20 30 ACEDRN C#CCN(C)c1ccc(C=O)cn1 130475920 537985234 /nfs/dbraw/zinc/98/52/34/537985234.db2.gz IDMOKFDKTTYHHU-UHFFFAOYSA-N 0 0 174.203 0.964 20 30 ACEDRN N#CCCCn1ccc(=O)c(N)c1 133163821 537987391 /nfs/dbraw/zinc/98/73/91/537987391.db2.gz FGJHCNHXEHEZHU-UHFFFAOYSA-N 0 0 177.207 0.734 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(CC)CC 139607766 537989018 /nfs/dbraw/zinc/98/90/18/537989018.db2.gz UTHKNCGRLSVMPF-VIFPVBQESA-N 0 0 171.240 0.792 20 30 ACEDRN C=CCNC(=O)c1ccn(COC)n1 139513847 537990052 /nfs/dbraw/zinc/99/00/52/537990052.db2.gz CRIJKLLBZGZHPQ-UHFFFAOYSA-N 0 0 195.222 0.403 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(CC)CC 139607663 537990933 /nfs/dbraw/zinc/99/09/33/537990933.db2.gz UTHKNCGRLSVMPF-SECBINFHSA-N 0 0 171.240 0.792 20 30 ACEDRN O=C(NO)c1cnnc2ccccc12 142560342 537992667 /nfs/dbraw/zinc/99/26/67/537992667.db2.gz IBKKUJPJPJZNIE-UHFFFAOYSA-N 0 0 189.174 0.749 20 30 ACEDRN C=CCN(CC=C)Cc1cn[nH]n1 142765179 537997349 /nfs/dbraw/zinc/99/73/49/537997349.db2.gz VXRKICUEKKMQLU-UHFFFAOYSA-N 0 0 178.239 0.979 20 30 ACEDRN C=CCCN(C)C(=O)CO 148255072 538003834 /nfs/dbraw/zinc/00/38/34/538003834.db2.gz MYFBYDZGWLADIQ-UHFFFAOYSA-N 0 0 143.186 0.013 20 30 ACEDRN Cc1cn(C)nc1CC#N 149986149 538007520 /nfs/dbraw/zinc/00/75/20/538007520.db2.gz XFMQXFUZWLPKIY-UHFFFAOYSA-N 0 0 135.170 0.795 20 30 ACEDRN C=CCN1CCN(c2ncc[nH]2)CC1 150284540 538012460 /nfs/dbraw/zinc/01/24/60/538012460.db2.gz FRPSCPBZFICCLK-UHFFFAOYSA-N 0 0 192.266 0.718 20 30 ACEDRN CC#CCCNC(=O)c1c[nH]nc1C 158943988 538032058 /nfs/dbraw/zinc/03/20/58/538032058.db2.gz ROHNYCHVFMGUSD-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H]1CCOC1 159427725 538033868 /nfs/dbraw/zinc/03/38/68/538033868.db2.gz FXAFVLYLQDXWAE-YUMQZZPRSA-N 0 0 184.239 0.649 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@H]1CCOC1 159427851 538037001 /nfs/dbraw/zinc/03/70/01/538037001.db2.gz FXAFVLYLQDXWAE-SFYZADRCSA-N 0 0 184.239 0.649 20 30 ACEDRN CC#CCNC(=O)COC(C)C 160629289 538045516 /nfs/dbraw/zinc/04/55/16/538045516.db2.gz QPWGOXVQLVMETO-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=C(C)CNS(=O)(=O)CCOC 160351290 538046469 /nfs/dbraw/zinc/04/64/69/538046469.db2.gz IPRQMAKVYBKBBL-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN C=CCCCn1ncn(C)c1=O 160442549 538046745 /nfs/dbraw/zinc/04/67/45/538046745.db2.gz ZSUFKBQHTTXHQU-UHFFFAOYSA-N 0 0 167.212 0.548 20 30 ACEDRN C=C(C)CNC(=O)COC 160405272 538046903 /nfs/dbraw/zinc/04/69/03/538046903.db2.gz YEZNPSBCONTANX-UHFFFAOYSA-N 0 0 143.186 0.325 20 30 ACEDRN C=C(C)CNC(=O)CN1CCCC1=O 160672382 538048403 /nfs/dbraw/zinc/04/84/03/538048403.db2.gz UGCSKXIEIOQUQK-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=C(C)CNC(=O)COCC 160669289 538049472 /nfs/dbraw/zinc/04/94/72/538049472.db2.gz PWZCNSLEMGRNFH-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=C(C)CNC(=O)COCCOC 160671922 538049558 /nfs/dbraw/zinc/04/95/58/538049558.db2.gz VJJLGQBRLSKKBH-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN C=C(C)CNC(=O)CN(C)C(C)=O 160672243 538051687 /nfs/dbraw/zinc/05/16/87/538051687.db2.gz IITHWYHACWAWLI-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=CCCC(=O)NC1(CO)CCC1 161094303 538053227 /nfs/dbraw/zinc/05/32/27/538053227.db2.gz OSTAALFQRRFMHD-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=C(C)COCCNC(C)=O 162206396 538068992 /nfs/dbraw/zinc/06/89/92/538068992.db2.gz UTYHOOKESPXUHW-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CO[C@@H](C)C1 162364455 538069455 /nfs/dbraw/zinc/06/94/55/538069455.db2.gz DACDVVZIDRWAFJ-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CO[C@H](C)C1 162364698 538069921 /nfs/dbraw/zinc/06/99/21/538069921.db2.gz DACDVVZIDRWAFJ-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CO[C@@H](C)C1 162364317 538070895 /nfs/dbraw/zinc/07/08/95/538070895.db2.gz DACDVVZIDRWAFJ-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CO[C@H](C)C1 162364576 538070930 /nfs/dbraw/zinc/07/09/30/538070930.db2.gz DACDVVZIDRWAFJ-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNc1nccn2cnnc12 162498240 538072982 /nfs/dbraw/zinc/07/29/82/538072982.db2.gz ANRCYTJTPHGXPR-UHFFFAOYSA-N 0 0 187.206 0.560 20 30 ACEDRN CC#CCNc1nccn(CC)c1=O 162499587 538075463 /nfs/dbraw/zinc/07/54/63/538075463.db2.gz NMMKKTKLJBRQTI-UHFFFAOYSA-N 0 0 191.234 0.698 20 30 ACEDRN C=C(C)CN(C)C(=O)N[C@H]1CCOC1 163156218 538080380 /nfs/dbraw/zinc/08/03/80/538080380.db2.gz JYOZJVGHAHMVAP-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=C(C)CN(C)C(=O)COC 163107976 538081205 /nfs/dbraw/zinc/08/12/05/538081205.db2.gz UTFYLFAJGPYSQF-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C=C(C)CN(C)S(=O)(=O)CC 163104766 538081509 /nfs/dbraw/zinc/08/15/09/538081509.db2.gz SUUOZDNXYUPMCC-UHFFFAOYSA-N 0 0 177.269 0.844 20 30 ACEDRN CC#CCNC(=O)COC(C)(C)C 163136501 538081621 /nfs/dbraw/zinc/08/16/21/538081621.db2.gz HQEHQSYKEKHORH-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCCNS(=O)(=O)CCC 163386072 538082830 /nfs/dbraw/zinc/08/28/30/538082830.db2.gz ZSJFNDYWVUXYMQ-UHFFFAOYSA-N 0 0 189.280 0.729 20 30 ACEDRN CC#CCCNC(=O)c1cnccn1 163346840 538083502 /nfs/dbraw/zinc/08/35/02/538083502.db2.gz GXAWWSUKZBMIFY-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN CC#CCCNS(=O)(=O)C1CC1 163386813 538084053 /nfs/dbraw/zinc/08/40/53/538084053.db2.gz BXMZVARHQXGLLP-UHFFFAOYSA-N 0 0 187.264 0.482 20 30 ACEDRN CC#CCCNC(=O)CCOC 163476893 538134277 /nfs/dbraw/zinc/13/42/77/538134277.db2.gz WGBXIVZVYSDHCB-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN CC#CCCNC(=O)Cn1cccn1 163479462 538133854 /nfs/dbraw/zinc/13/38/54/538133854.db2.gz AHZGWQWOPHJYJE-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN C=CCN(C)C(=O)[C@H](C)OC 163956918 538135540 /nfs/dbraw/zinc/13/55/40/538135540.db2.gz MQPZDJZKLHLOPD-ZETCQYMHSA-N 0 0 157.213 0.666 20 30 ACEDRN C#C[C@@H](C)COC 163900787 538137569 /nfs/dbraw/zinc/13/75/69/538137569.db2.gz LWVMLGUPGSPJRO-ZCFIWIBFSA-N 0 0 98.145 0.902 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](C)OC 163957000 538138107 /nfs/dbraw/zinc/13/81/07/538138107.db2.gz MQPZDJZKLHLOPD-SSDOTTSWSA-N 0 0 157.213 0.666 20 30 ACEDRN C#C[C@H](C)COC 163900888 538138270 /nfs/dbraw/zinc/13/82/70/538138270.db2.gz LWVMLGUPGSPJRO-LURJTMIESA-N 0 0 98.145 0.902 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CCO[C@@H]1C 164580102 538144640 /nfs/dbraw/zinc/14/46/40/538144640.db2.gz QBWQBZVGLISHQI-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CCO[C@H]1C 164580349 538144693 /nfs/dbraw/zinc/14/46/93/538144693.db2.gz QBWQBZVGLISHQI-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)COC(C)C 164591102 538145266 /nfs/dbraw/zinc/14/52/66/538145266.db2.gz SCYVVTSTTJJQDG-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CCO[C@@H]1C 164579979 538145416 /nfs/dbraw/zinc/14/54/16/538145416.db2.gz QBWQBZVGLISHQI-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CCO[C@H]1C 164580221 538145833 /nfs/dbraw/zinc/14/58/33/538145833.db2.gz QBWQBZVGLISHQI-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CCNC(=O)c1ccc(F)cn1 164604359 538147127 /nfs/dbraw/zinc/14/71/27/538147127.db2.gz KYQBZMIOOKDNSF-UHFFFAOYSA-N 0 0 179.154 0.474 20 30 ACEDRN CC#CCC[N@@H+](CCO)CCOC 164971001 538149828 /nfs/dbraw/zinc/14/98/28/538149828.db2.gz LVPNYJWWLRLVKF-UHFFFAOYSA-N 0 0 185.267 0.341 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](C)NC(C)=O 167670941 538171679 /nfs/dbraw/zinc/17/16/79/538171679.db2.gz GPXNJGKVJYXUML-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN C=C(C)CNC(=O)[C@H](C)NC(C)=O 167670841 538172396 /nfs/dbraw/zinc/17/23/96/538172396.db2.gz GPXNJGKVJYXUML-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN C=C(C)C[NH2+]Cc1cnnn1C 167448420 538173336 /nfs/dbraw/zinc/17/33/36/538173336.db2.gz LICLLMCHGLFYFR-UHFFFAOYSA-N 0 0 166.228 0.481 20 30 ACEDRN C=C(C)CNC(=O)Cn1cccn1 167670523 538173621 /nfs/dbraw/zinc/17/36/21/538173621.db2.gz KFRVJTYEAWXAMF-UHFFFAOYSA-N 0 0 179.223 0.575 20 30 ACEDRN C=C(C)CNc1ccc2nnnn2n1 167621671 538173803 /nfs/dbraw/zinc/17/38/03/538173803.db2.gz AIAWVAFNXWUEDJ-UHFFFAOYSA-N 0 0 190.210 0.507 20 30 ACEDRN C=C(C)CNC(=O)Cc1cc[nH]n1 167669784 538173976 /nfs/dbraw/zinc/17/39/76/538173976.db2.gz SXACXBXTWLDWLK-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN N#CCc1cnn(CCF)c1 211893387 538187613 /nfs/dbraw/zinc/18/76/13/538187613.db2.gz AYAMLLLBPFAXQU-UHFFFAOYSA-N 0 0 153.160 0.919 20 30 ACEDRN CCn1cc(CC#N)nn1 213581442 538191479 /nfs/dbraw/zinc/19/14/79/538191479.db2.gz NZJXKRNZJKTTRJ-UHFFFAOYSA-N 0 0 136.158 0.364 20 30 ACEDRN COC(C)(C)C(=O)C=CO 221282520 538195392 /nfs/dbraw/zinc/19/53/92/538195392.db2.gz VAVPRXXHBOMYAM-UHFFFAOYSA-N 0 0 144.170 0.570 20 30 ACEDRN C=CCCOCCNC(=O)COC 229932638 538201166 /nfs/dbraw/zinc/20/11/66/538201166.db2.gz GOYWBYBKFIMCOG-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN CC#CCCN1C[C@@H](C)O[C@@H](CO)C1 230010061 538202309 /nfs/dbraw/zinc/20/23/09/538202309.db2.gz WYGHPAYJYQSTPW-GHMZBOCLSA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCN1C[C@H](C)O[C@@H](CO)C1 230010065 538202754 /nfs/dbraw/zinc/20/27/54/538202754.db2.gz WYGHPAYJYQSTPW-WDEREUQCSA-N 0 0 197.278 0.481 20 30 ACEDRN CN(CCC#N)C(=O)C(C)(C)O 230105737 538204719 /nfs/dbraw/zinc/20/47/19/538204719.db2.gz UEANPYZUIJMGBU-UHFFFAOYSA-N 0 0 170.212 0.129 20 30 ACEDRN CC#CCCNC(=O)c1ccn(C)n1 230656073 538210360 /nfs/dbraw/zinc/21/03/60/538210360.db2.gz JIBUBRCTVVMFKA-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN CC#CCCNC(=O)COCCC 230656169 538210672 /nfs/dbraw/zinc/21/06/72/538210672.db2.gz PPZIWYIEKHYMFK-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CC#CCNC(=O)COCCC 230511524 538211216 /nfs/dbraw/zinc/21/12/16/538211216.db2.gz WMBMOEUZBRUUMK-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN CC#CCCNC(=O)c1cn(C)cn1 230656130 538212839 /nfs/dbraw/zinc/21/28/39/538212839.db2.gz YPMJEGNKYUTZMM-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN CCC(=O)CCCn1cnc(C#N)n1 230823725 538215072 /nfs/dbraw/zinc/21/50/72/538215072.db2.gz YQHPXBMRBGDNGV-UHFFFAOYSA-N 0 0 192.222 0.909 20 30 ACEDRN C=C(C)CNC(=O)[C@H](C)n1cncn1 230950564 538216363 /nfs/dbraw/zinc/21/63/63/538216363.db2.gz KXNVIOLFVBTONT-QMMMGPOBSA-N 0 0 194.238 0.531 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](C)n1cncn1 230950562 538217536 /nfs/dbraw/zinc/21/75/36/538217536.db2.gz KXNVIOLFVBTONT-MRVPVSSYSA-N 0 0 194.238 0.531 20 30 ACEDRN C=CCN(C)C(=O)c1cc[nH]c(=O)c1 230950482 538217931 /nfs/dbraw/zinc/21/79/31/538217931.db2.gz DJWKPBZWBCKGNC-UHFFFAOYSA-N 0 0 192.218 0.633 20 30 ACEDRN CC#CCCNC(=O)c1cncnc1 230909450 538218349 /nfs/dbraw/zinc/21/83/49/538218349.db2.gz BMSGHVNTPHWKQY-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN C=CCCC(=O)NCC(F)(F)CO 231776692 538221593 /nfs/dbraw/zinc/22/15/93/538221593.db2.gz CYJQXCNZFQKOSC-UHFFFAOYSA-N 0 0 193.193 0.696 20 30 ACEDRN C=CCN(CC=C)C(=O)C(C)(C)O 232556364 538223713 /nfs/dbraw/zinc/22/37/13/538223713.db2.gz OEWRUZZADCVNNA-UHFFFAOYSA-N 0 0 183.251 0.958 20 30 ACEDRN C=CCNC(=O)CCOCC(F)F 232335030 538223816 /nfs/dbraw/zinc/22/38/16/538223816.db2.gz OGXIALFAGSKORO-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN CC#CCCNC(=O)c1cncn1C 232458958 538224606 /nfs/dbraw/zinc/22/46/06/538224606.db2.gz PGRYFUHFXXZOAS-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN CC#CCCNC(=O)C(C)(C)O 232452098 538225110 /nfs/dbraw/zinc/22/51/10/538225110.db2.gz SGNFQOYBRCWFNM-UHFFFAOYSA-N 0 0 169.224 0.287 20 30 ACEDRN C=C(C)CSc1nc(N)nc(N)n1 232709733 538230024 /nfs/dbraw/zinc/23/00/24/538230024.db2.gz GXDNTWZVCSXPDC-UHFFFAOYSA-N 0 0 197.267 0.704 20 30 ACEDRN C=CCN(CCOC)C(=O)NCC 233478498 538233645 /nfs/dbraw/zinc/23/36/45/538233645.db2.gz SWGZSSDMPHRSRI-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN C=CCN(CCOC)C(=O)N(C)C 234634514 538237206 /nfs/dbraw/zinc/23/72/06/538237206.db2.gz MZMFITLWLYNBHS-UHFFFAOYSA-N 0 0 186.255 0.802 20 30 ACEDRN C=CCN(CCOC)C(N)=O 234680259 538237797 /nfs/dbraw/zinc/23/77/97/538237797.db2.gz UZCXRXWRKIESGG-UHFFFAOYSA-N 0 0 158.201 0.200 20 30 ACEDRN C=CCN(CCOC)C(=O)NC 234362724 538238870 /nfs/dbraw/zinc/23/88/70/538238870.db2.gz UXGYEWBDSNWMBI-UHFFFAOYSA-N 0 0 172.228 0.460 20 30 ACEDRN C=CCN(C)C(=O)c1cccc(=O)[nH]1 234271593 538239047 /nfs/dbraw/zinc/23/90/47/538239047.db2.gz PFGZEBDCZBMMPD-UHFFFAOYSA-N 0 0 192.218 0.633 20 30 ACEDRN C=CCN(CCOC)C(C)=O 234680210 538239289 /nfs/dbraw/zinc/23/92/89/538239289.db2.gz LSPFBEDSEAURIP-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C=CCCC(=O)N[C@H](CO)COC 234811115 538239490 /nfs/dbraw/zinc/23/94/90/538239490.db2.gz WOGLTEQVYYVSJC-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCN(CCOC)S(C)(=O)=O 234717789 538240420 /nfs/dbraw/zinc/24/04/20/538240420.db2.gz VRIIMRUIZVUDDD-UHFFFAOYSA-N 0 0 193.268 0.080 20 30 ACEDRN C=CC[C@H](C)NC(=O)C(C)(C)O 235094411 538242515 /nfs/dbraw/zinc/24/25/15/538242515.db2.gz JTORUBIEELNVCH-ZETCQYMHSA-N 0 0 171.240 0.838 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C(C)(C)O 235414063 538245725 /nfs/dbraw/zinc/24/57/25/538245725.db2.gz JTORUBIEELNVCH-SSDOTTSWSA-N 0 0 171.240 0.838 20 30 ACEDRN C=CCNc1nccn2nnnc12 238075948 538250037 /nfs/dbraw/zinc/25/00/37/538250037.db2.gz ZIKQAVIUKBIIAE-UHFFFAOYSA-N 0 0 176.183 0.117 20 30 ACEDRN C=CCCC(=O)NCCCCO 236491607 538250354 /nfs/dbraw/zinc/25/03/54/538250354.db2.gz OFKKIWNLKCVLMV-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN CC(C)C[C@@H]([NH3+])C#CC(=O)[O-] 238135370 538250422 /nfs/dbraw/zinc/25/04/22/538250422.db2.gz HJQQYGXSHARBAG-ZETCQYMHSA-N 0 0 155.197 0.448 20 30 ACEDRN CCn1ccc(C#CC(=O)OC)n1 238298720 538253263 /nfs/dbraw/zinc/25/32/63/538253263.db2.gz PJMOAGFPJVHCCO-UHFFFAOYSA-N 0 0 178.191 0.428 20 30 ACEDRN CC[C@@]1(C#N)CNCCO1 238305711 538253714 /nfs/dbraw/zinc/25/37/14/538253714.db2.gz WKBURGRUFBAICL-SSDOTTSWSA-N 0 0 140.186 0.279 20 30 ACEDRN CC[C@]1(C#N)CNCCO1 238300564 538253973 /nfs/dbraw/zinc/25/39/73/538253973.db2.gz WKBURGRUFBAICL-ZETCQYMHSA-N 0 0 140.186 0.279 20 30 ACEDRN CC#CCCN1C[C@@H](CO)OC[C@H]1C 252826719 538280213 /nfs/dbraw/zinc/28/02/13/538280213.db2.gz HEHPJFYJMZTWNF-MNOVXSKESA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCN1C[C@H](CO)OC[C@H]1C 252826718 538280439 /nfs/dbraw/zinc/28/04/39/538280439.db2.gz HEHPJFYJMZTWNF-GHMZBOCLSA-N 0 0 197.278 0.481 20 30 ACEDRN C[N@@H+]1CCCC[C@@H]1C#CC(=O)[O-] 258333822 538286420 /nfs/dbraw/zinc/28/64/20/538286420.db2.gz XFYLRTYRGLZTEL-MRVPVSSYSA-N 0 0 167.208 0.559 20 30 ACEDRN C[NH+]1CCC(C#CC(=O)[O-])CC1 258116495 538288022 /nfs/dbraw/zinc/28/80/22/538288022.db2.gz HZHZVNYOTVNAMW-UHFFFAOYSA-N 0 0 167.208 0.416 20 30 ACEDRN COC(=O)C#Cc1cccc(O)c1 258132503 538288283 /nfs/dbraw/zinc/28/82/83/538288283.db2.gz JDERESUNDAGZNL-UHFFFAOYSA-N 0 0 176.171 0.917 20 30 ACEDRN C[N@@H+]1CCC[C@@H]1C#CC(=O)[O-] 258078487 538288411 /nfs/dbraw/zinc/28/84/11/538288411.db2.gz FSEIQCWZVHWFTK-SSDOTTSWSA-N 0 0 153.181 0.169 20 30 ACEDRN C[N@@H+]1CCC[C@H]1C#CC(=O)[O-] 258078490 538288672 /nfs/dbraw/zinc/28/86/72/538288672.db2.gz FSEIQCWZVHWFTK-ZETCQYMHSA-N 0 0 153.181 0.169 20 30 ACEDRN C[N@@H+]1CCCC[C@H]1C#CC(=O)[O-] 258333824 538289112 /nfs/dbraw/zinc/28/91/12/538289112.db2.gz XFYLRTYRGLZTEL-QMMMGPOBSA-N 0 0 167.208 0.559 20 30 ACEDRN N#CC1(C(=O)[O-])CC[NH+](C2CC2)CC1 259394663 538290974 /nfs/dbraw/zinc/29/09/74/538290974.db2.gz QZIDDCKDSHABSX-UHFFFAOYSA-N 0 0 194.234 0.839 20 30 ACEDRN CC[NH+]1CCC(C#N)(C(=O)[O-])CC1 259478272 538291319 /nfs/dbraw/zinc/29/13/19/538291319.db2.gz YTEYLEHCDGKPTL-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN COC(=O)C#Cc1cc(C)n(C)n1 300845649 538294971 /nfs/dbraw/zinc/29/49/71/538294971.db2.gz HGBRILCOTACGOB-UHFFFAOYSA-N 0 0 178.191 0.253 20 30 ACEDRN CC(C)n1ccc(CC(=O)NO)n1 306150458 538299562 /nfs/dbraw/zinc/29/95/62/538299562.db2.gz AFSOQANKYZZCAB-UHFFFAOYSA-N 0 0 183.211 0.512 20 30 ACEDRN CN(C)/C=C/C(=O)[C@@H]1CCCO1 306278006 538300965 /nfs/dbraw/zinc/30/09/65/538300965.db2.gz VLUPOQDUQXZXRR-CYNONHLPSA-N 0 0 169.224 0.810 20 30 ACEDRN CN(C)/C=C/C(=O)[C@H]1CCCO1 306278007 538301362 /nfs/dbraw/zinc/30/13/62/538301362.db2.gz VLUPOQDUQXZXRR-VUHVRTRXSA-N 0 0 169.224 0.810 20 30 ACEDRN COC(=O)C#Cc1ccsn1 306425683 538303518 /nfs/dbraw/zinc/30/35/18/538303518.db2.gz HMPNIQYXLWWEIC-UHFFFAOYSA-N 0 0 167.189 0.668 20 30 ACEDRN C=CC[C@@]1(C=O)CCS(=O)(=O)C1 306364752 538303607 /nfs/dbraw/zinc/30/36/07/538303607.db2.gz BFACLRJLBQMACN-QMMMGPOBSA-N 0 0 188.248 0.566 20 30 ACEDRN Cn1nncc1CCC#N 306413348 538303848 /nfs/dbraw/zinc/30/38/48/538303848.db2.gz MPGUKOLGFXVIIP-UHFFFAOYSA-N 0 0 136.158 0.271 20 30 ACEDRN CCOC(=O)C#Cc1cn(C)cn1 306385821 538304320 /nfs/dbraw/zinc/30/43/20/538304320.db2.gz RTKIBBNLQFOTBM-UHFFFAOYSA-N 0 0 178.191 0.335 20 30 ACEDRN Cn1cc([C@H]2OCC[C@@H]2C=O)cn1 306738363 538309490 /nfs/dbraw/zinc/30/94/90/538309490.db2.gz RUTFIYQYMWCDQV-APPZFPTMSA-N 0 0 180.207 0.697 20 30 ACEDRN Cn1cc([C@@H]2OCC[C@@H]2C=O)cn1 306738382 538309626 /nfs/dbraw/zinc/30/96/26/538309626.db2.gz RUTFIYQYMWCDQV-VXNVDRBHSA-N 0 0 180.207 0.697 20 30 ACEDRN Cn1cc([C@H]2OCC[C@H]2C=O)cn1 306738368 538310096 /nfs/dbraw/zinc/31/00/96/538310096.db2.gz RUTFIYQYMWCDQV-CBAPKCEASA-N 0 0 180.207 0.697 20 30 ACEDRN C#Cc1csnn1 307445671 538316203 /nfs/dbraw/zinc/31/62/03/538316203.db2.gz CQYWLMIMIOLTAT-UHFFFAOYSA-N 0 0 110.141 0.519 20 30 ACEDRN C#CCN1CCC2(C1)OCCO2 307410491 538316732 /nfs/dbraw/zinc/31/67/32/538316732.db2.gz GPSSXVKYDRMNJI-UHFFFAOYSA-N 0 0 167.208 0.068 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](O)C(C)C 379313580 538336156 /nfs/dbraw/zinc/33/61/56/538336156.db2.gz IMERCTOYPOIUCB-JGVFFNPUSA-N 0 0 171.240 0.694 20 30 ACEDRN C=CCN[C@@H](C)c1ncn(C)n1 379314130 538336873 /nfs/dbraw/zinc/33/68/73/538336873.db2.gz LLXRFNFKXSYQDD-ZETCQYMHSA-N 0 0 166.228 0.652 20 30 ACEDRN CCC(=O)CNC(=O)[C@@H](C)C#N 379311928 538337268 /nfs/dbraw/zinc/33/72/68/538337268.db2.gz SOHPOBSOEYMKCW-LURJTMIESA-N 0 0 168.196 0.241 20 30 ACEDRN C=CCN[C@H](C)c1ncn(C)n1 379314129 538337538 /nfs/dbraw/zinc/33/75/38/538337538.db2.gz LLXRFNFKXSYQDD-SSDOTTSWSA-N 0 0 166.228 0.652 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](O)C(C)C 379313579 538337567 /nfs/dbraw/zinc/33/75/67/538337567.db2.gz IMERCTOYPOIUCB-HTQZYQBOSA-N 0 0 171.240 0.694 20 30 ACEDRN C=CCNS(=O)(=O)CC(=C)C 379310483 538337577 /nfs/dbraw/zinc/33/75/77/538337577.db2.gz ZSKVSTQDLOZTRP-UHFFFAOYSA-N 0 0 175.253 0.668 20 30 ACEDRN CCC(=O)CNC(=O)[C@H](C)C#N 379311929 538338757 /nfs/dbraw/zinc/33/87/57/538338757.db2.gz SOHPOBSOEYMKCW-ZCFIWIBFSA-N 0 0 168.196 0.241 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCC 379314679 538340596 /nfs/dbraw/zinc/34/05/96/538340596.db2.gz OYLLLMFBVKPNGA-SECBINFHSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCNC(=O)C[C@](C)(O)C=C 379314791 538341173 /nfs/dbraw/zinc/34/11/73/538341173.db2.gz PRHQTIAAXCXQBF-SECBINFHSA-N 0 0 169.224 0.616 20 30 ACEDRN C=CCOCC(=O)N[C@H](C)CF 379314962 538341523 /nfs/dbraw/zinc/34/15/23/538341523.db2.gz QTBLNVNVEDRTIW-SSDOTTSWSA-N 0 0 175.203 0.663 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCC 379314680 538342243 /nfs/dbraw/zinc/34/22/43/538342243.db2.gz OYLLLMFBVKPNGA-VIFPVBQESA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCN(C)CC(=O)N(C)CC 379318100 538342339 /nfs/dbraw/zinc/34/23/39/538342339.db2.gz JHHZPDQVLGRHHU-UHFFFAOYSA-N 0 0 170.256 0.583 20 30 ACEDRN C=CCNC(=O)C[C@@](C)(O)C=C 379314792 538342457 /nfs/dbraw/zinc/34/24/57/538342457.db2.gz PRHQTIAAXCXQBF-VIFPVBQESA-N 0 0 169.224 0.616 20 30 ACEDRN C=C(C)CSc1n[nH]c(CO)n1 379323463 538343257 /nfs/dbraw/zinc/34/32/57/538343257.db2.gz QDNVYTZFFKCPBI-UHFFFAOYSA-N 0 0 185.252 0.965 20 30 ACEDRN C=CCNC(=O)[C@@H](CC)[C@@H](C)O 379320776 538343348 /nfs/dbraw/zinc/34/33/48/538343348.db2.gz YMEOEPRDSGWFDZ-SFYZADRCSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)[C@@H](CC)[C@H](C)O 379320777 538343705 /nfs/dbraw/zinc/34/37/05/538343705.db2.gz YMEOEPRDSGWFDZ-YUMQZZPRSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCCS(=O)(=O)NCCOC 379324945 538343874 /nfs/dbraw/zinc/34/38/74/538343874.db2.gz ADDIOBNBMTUEOU-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN CC#CCCCC(=O)NCCO 379320984 538343989 /nfs/dbraw/zinc/34/39/89/538343989.db2.gz ZGZVFYQQAVHLGP-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN CC(=O)C[C@H](C)NC(=O)CC#N 379324325 538344168 /nfs/dbraw/zinc/34/41/68/538344168.db2.gz XQTFTDUOFOOJGW-LURJTMIESA-N 0 0 168.196 0.384 20 30 ACEDRN C=CCNS(=O)(=O)N(C)CCC 379322951 538344176 /nfs/dbraw/zinc/34/41/76/538344176.db2.gz MQHIIEOUKUBXMN-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN CC(=O)C[C@@H](C)NC(=O)CC#N 379324326 538344889 /nfs/dbraw/zinc/34/48/89/538344889.db2.gz XQTFTDUOFOOJGW-ZCFIWIBFSA-N 0 0 168.196 0.384 20 30 ACEDRN C=CCNC(=O)[C@H](CC)[C@H](C)O 379320775 538345021 /nfs/dbraw/zinc/34/50/21/538345021.db2.gz YMEOEPRDSGWFDZ-JGVFFNPUSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)[C@H](CC)[C@@H](C)O 379320774 538345697 /nfs/dbraw/zinc/34/56/97/538345697.db2.gz YMEOEPRDSGWFDZ-HTQZYQBOSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)NCCC#CC 379320209 538345801 /nfs/dbraw/zinc/34/58/01/538345801.db2.gz VGJSZJKLJAZXHI-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN CC#CCNC(=O)CCOCC 379328500 538347183 /nfs/dbraw/zinc/34/71/83/538347183.db2.gz PTUAJVYPMMBSHC-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C=CCCN(C)S(=O)(=O)NCC 379326639 538347273 /nfs/dbraw/zinc/34/72/73/538347273.db2.gz AFLSIEXSBUVHDA-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=CCCn1cc(C(N)=O)cn1 379328714 538347974 /nfs/dbraw/zinc/34/79/74/538347974.db2.gz QWWQYKIADNOIPP-UHFFFAOYSA-N 0 0 165.196 0.558 20 30 ACEDRN CC#CCNC(=O)[C@H](C)OCC 379329367 538349994 /nfs/dbraw/zinc/34/99/94/538349994.db2.gz UMSAPIPLADOPCT-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)OCC 379329366 538350785 /nfs/dbraw/zinc/35/07/85/538350785.db2.gz UMSAPIPLADOPCT-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=CCOCC(=O)NCCCF 379330945 538351038 /nfs/dbraw/zinc/35/10/38/538351038.db2.gz YYLBRRXXJYZNBP-UHFFFAOYSA-N 0 0 175.203 0.665 20 30 ACEDRN C=CCN(C)S(=O)(=O)CCCF 379330198 538351209 /nfs/dbraw/zinc/35/12/09/538351209.db2.gz WYTRWVPKCFUSIR-UHFFFAOYSA-N 0 0 195.259 0.794 20 30 ACEDRN C=CCN(C)Cc1nnc(C)[nH]1 379336510 538353248 /nfs/dbraw/zinc/35/32/48/538353248.db2.gz QSZAJZIJWFJWFV-UHFFFAOYSA-N 0 0 166.228 0.731 20 30 ACEDRN C=CCCS(=O)(=O)N(C)C1CC1 379336326 538353400 /nfs/dbraw/zinc/35/34/00/538353400.db2.gz PQBFHJDVJUORPK-UHFFFAOYSA-N 0 0 189.280 0.987 20 30 ACEDRN CC#CCNC(=O)CCCOC 379334320 538354091 /nfs/dbraw/zinc/35/40/91/538354091.db2.gz MBSJQJWYOZQYOX-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C=CCCN(C)S(=O)(=O)C1CC1 379335049 538354513 /nfs/dbraw/zinc/35/45/13/538354513.db2.gz NRHJMSDLIVDREY-UHFFFAOYSA-N 0 0 189.280 0.987 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)NC 379335002 538354857 /nfs/dbraw/zinc/35/48/57/538354857.db2.gz RDIKPYPRQFGAHB-SSDOTTSWSA-N 0 0 172.228 0.100 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)NC 379335004 538354877 /nfs/dbraw/zinc/35/48/77/538354877.db2.gz RDIKPYPRQFGAHB-ZETCQYMHSA-N 0 0 172.228 0.100 20 30 ACEDRN C=CCNS(=O)(=O)CCCCF 379334378 538354979 /nfs/dbraw/zinc/35/49/79/538354979.db2.gz MGPOBUCMDSZVKU-UHFFFAOYSA-N 0 0 195.259 0.842 20 30 ACEDRN C=CCNC(=O)[C@H](OC)C1CC1 379337243 538355025 /nfs/dbraw/zinc/35/50/25/538355025.db2.gz WBNVPIWWELKOPE-MRVPVSSYSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNC(=O)[C@@H](OC)C1CC1 379337244 538355472 /nfs/dbraw/zinc/35/54/72/538355472.db2.gz WBNVPIWWELKOPE-QMMMGPOBSA-N 0 0 169.224 0.714 20 30 ACEDRN C=C(C)CNC(=O)NCCOCC 379356175 538360895 /nfs/dbraw/zinc/36/08/95/538360895.db2.gz NGGJNAVLRRTICF-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=CCCOCCNC(=O)[C@@H](C)O 379362562 538362237 /nfs/dbraw/zinc/36/22/37/538362237.db2.gz HXSHDLWPBGZJKV-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCOCC(=O)N[C@@H](CC)CO 379367963 538367644 /nfs/dbraw/zinc/36/76/44/538367644.db2.gz WMOAIELQLGWWNA-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)NCC 379369186 538368945 /nfs/dbraw/zinc/36/89/45/538368945.db2.gz DEXRPGMAVRMJRC-MRVPVSSYSA-N 0 0 186.255 0.490 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)NCC 379369189 538369077 /nfs/dbraw/zinc/36/90/77/538369077.db2.gz DEXRPGMAVRMJRC-QMMMGPOBSA-N 0 0 186.255 0.490 20 30 ACEDRN C=CCC1(C(=O)NCCO)CCC1 379377173 538369808 /nfs/dbraw/zinc/36/98/08/538369808.db2.gz WNJNEUNXEGDNIB-UHFFFAOYSA-N 0 0 183.251 0.841 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)C1CC1 379375706 538369899 /nfs/dbraw/zinc/36/98/99/538369899.db2.gz QIHOWLGPOJZUGG-MRVPVSSYSA-N 0 0 183.251 0.697 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)C1CC1 379375707 538369955 /nfs/dbraw/zinc/36/99/55/538369955.db2.gz QIHOWLGPOJZUGG-QMMMGPOBSA-N 0 0 183.251 0.697 20 30 ACEDRN C=CCNC(=O)Cc1ccn(C)n1 379375294 538370718 /nfs/dbraw/zinc/37/07/18/538370718.db2.gz OXZLTQWAJNVXLP-UHFFFAOYSA-N 0 0 179.223 0.265 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCCOCC 379375299 538371222 /nfs/dbraw/zinc/37/12/22/538371222.db2.gz OYBJCBCCKSACMO-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCNC(=O)CN1CC=CCC1 379378180 538371373 /nfs/dbraw/zinc/37/13/73/538371373.db2.gz ACPZGJKWRKZJBN-UHFFFAOYSA-N 0 0 180.251 0.551 20 30 ACEDRN C=CCCC(=O)Cn1nnnc1C 379376737 538371500 /nfs/dbraw/zinc/37/15/00/538371500.db2.gz UWUSKKRFWWIQFE-UHFFFAOYSA-N 0 0 180.211 0.517 20 30 ACEDRN C=C[C@H](C)NC(=O)NCCOCC 379375300 538371604 /nfs/dbraw/zinc/37/16/04/538371604.db2.gz OYBJCBCCKSACMO-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCC(CC=C)C(=O)NCCO 379376116 538372039 /nfs/dbraw/zinc/37/20/39/538372039.db2.gz RXARCBOBPNTKRA-UHFFFAOYSA-N 0 0 183.251 0.863 20 30 ACEDRN CCC(CC)C(=O)NCC#CCO 379377194 538372264 /nfs/dbraw/zinc/37/22/64/538372264.db2.gz WPNAXWYGBIPJPG-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN CC#CCCNC(=O)NCC(F)F 379379538 538373770 /nfs/dbraw/zinc/37/37/70/538373770.db2.gz CAZGGYRNPXFJJZ-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCCF 379381555 538374484 /nfs/dbraw/zinc/37/44/84/538374484.db2.gz DBGYYTFWURNBND-SECBINFHSA-N 0 0 189.230 0.789 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCCF 379381557 538374721 /nfs/dbraw/zinc/37/47/21/538374721.db2.gz DBGYYTFWURNBND-VIFPVBQESA-N 0 0 189.230 0.789 20 30 ACEDRN C=CCCC(=O)N(C)CCC(N)=O 379382495 538378815 /nfs/dbraw/zinc/37/88/15/538378815.db2.gz FDIITNJFBLADHR-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN C=C(C)CN(C)Cc1cn(C)nn1 379387944 538380475 /nfs/dbraw/zinc/38/04/75/538380475.db2.gz IMRFGLJCYDXYHE-UHFFFAOYSA-N 0 0 180.255 0.823 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(C)(C)C(N)=O 379385683 538380544 /nfs/dbraw/zinc/38/05/44/538380544.db2.gz UXOYBPXHEQZSIY-ZCFIWIBFSA-N 0 0 184.239 0.189 20 30 ACEDRN CC#CCN(C)C[C@@H](O)C(F)(F)F 379387690 538380965 /nfs/dbraw/zinc/38/09/65/538380965.db2.gz IANIGPZGTWLOOM-SSDOTTSWSA-N 0 0 195.184 0.865 20 30 ACEDRN C=C[C@H](C)NC(=O)C(C)(C)C(N)=O 379385682 538381238 /nfs/dbraw/zinc/38/12/38/538381238.db2.gz UXOYBPXHEQZSIY-LURJTMIESA-N 0 0 184.239 0.189 20 30 ACEDRN CC#CCN(C)C[C@H](O)C(F)(F)F 379387691 538381454 /nfs/dbraw/zinc/38/14/54/538381454.db2.gz IANIGPZGTWLOOM-ZETCQYMHSA-N 0 0 195.184 0.865 20 30 ACEDRN C=C(C)CN(C)Cc1n[nH]c(=O)[n-]1 379388183 538382979 /nfs/dbraw/zinc/38/29/79/538382979.db2.gz JAHXNSRQOOAKQG-UHFFFAOYSA-N 0 0 182.227 0.518 20 30 ACEDRN C=CCNC(=O)CCc1ncc[nH]1 379389247 538384516 /nfs/dbraw/zinc/38/45/16/538384516.db2.gz LEEUKMGKPHIUAC-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN C=CCN(C)C(=O)CN(C)C(C)=O 379389505 538384609 /nfs/dbraw/zinc/38/46/09/538384609.db2.gz LUBLNQLGTRXLJQ-UHFFFAOYSA-N 0 0 184.239 0.109 20 30 ACEDRN C=CCN(C)C(=O)N[C@H](C)COC 379392729 538385726 /nfs/dbraw/zinc/38/57/26/538385726.db2.gz SNPBAUVJPLYCEX-MRVPVSSYSA-N 0 0 186.255 0.849 20 30 ACEDRN C=CCNC(=O)CSc1nc[nH]n1 379392930 538385739 /nfs/dbraw/zinc/38/57/39/538385739.db2.gz SXEODCPZQROHRG-UHFFFAOYSA-N 0 0 198.251 0.199 20 30 ACEDRN C=C(C)CNC(=O)N[C@H](C)COC 379394674 538387875 /nfs/dbraw/zinc/38/78/75/538387875.db2.gz XTRWIAUKCPRBAP-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCOCC(=O)N1CCCCO1 379393964 538387984 /nfs/dbraw/zinc/38/79/84/538387984.db2.gz WCCURAJPWQIMEH-UHFFFAOYSA-N 0 0 185.223 0.743 20 30 ACEDRN C=CC[C@H](CC)NC(=O)C(=O)NC 379397223 538388419 /nfs/dbraw/zinc/38/84/19/538388419.db2.gz DNTDDNISPDQOLA-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCN(C)C(=O)Cc1cc[nH]n1 379395460 538389381 /nfs/dbraw/zinc/38/93/81/538389381.db2.gz ZNQSCOACOBWFLG-UHFFFAOYSA-N 0 0 179.223 0.597 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(=O)C1CC1 379396474 538389610 /nfs/dbraw/zinc/38/96/10/538389610.db2.gz GYVBSASQYDKBIS-LURJTMIESA-N 0 0 180.207 0.241 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)C(=O)NC 379397213 538390040 /nfs/dbraw/zinc/39/00/40/538390040.db2.gz DNTDDNISPDQOLA-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(=O)C1CC1 379396476 538391163 /nfs/dbraw/zinc/39/11/63/538391163.db2.gz GYVBSASQYDKBIS-ZCFIWIBFSA-N 0 0 180.207 0.241 20 30 ACEDRN CC#CCNC(=O)C[C@@H](O)CCC 379403387 538396182 /nfs/dbraw/zinc/39/61/82/538396182.db2.gz PFTYBGIEHSQELO-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C=C[C@H](C)NC(=O)NCCCOC 379402799 538396481 /nfs/dbraw/zinc/39/64/81/538396481.db2.gz NVFMAMWWVKRRIY-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CC#CCNC(=O)C[C@H](O)CCC 379403386 538396831 /nfs/dbraw/zinc/39/68/31/538396831.db2.gz PFTYBGIEHSQELO-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C=C(C)Cn1nc(COC)oc1=O 379405476 538397471 /nfs/dbraw/zinc/39/74/71/538397471.db2.gz UDAHOZXSKUQQGP-UHFFFAOYSA-N 0 0 184.195 0.559 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCCCOC 379402798 538397922 /nfs/dbraw/zinc/39/79/22/538397922.db2.gz NVFMAMWWVKRRIY-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN CC#CCCNC(=O)N[C@H](C)CO 379407581 538399557 /nfs/dbraw/zinc/39/95/57/538399557.db2.gz YZQMDDZNTLDLDP-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C=CCN1C[C@@H](COC)O[C@H](C)C1 379407008 538400697 /nfs/dbraw/zinc/40/06/97/538400697.db2.gz XRYWRIHDEGLODM-ZJUUUORDSA-N 0 0 185.267 0.908 20 30 ACEDRN C=CCN1C[C@H](C)O[C@H](COC)C1 379407006 538400882 /nfs/dbraw/zinc/40/08/82/538400882.db2.gz XRYWRIHDEGLODM-UWVGGRQHSA-N 0 0 185.267 0.908 20 30 ACEDRN C=CCN1C[C@@H](C)O[C@@H](COC)C1 379407005 538401290 /nfs/dbraw/zinc/40/12/90/538401290.db2.gz XRYWRIHDEGLODM-NXEZZACHSA-N 0 0 185.267 0.908 20 30 ACEDRN C=CCN1C[C@H](C)O[C@@H](COC)C1 379407007 538402131 /nfs/dbraw/zinc/40/21/31/538402131.db2.gz XRYWRIHDEGLODM-VHSXEESVSA-N 0 0 185.267 0.908 20 30 ACEDRN C=CCCn1nc(COC)oc1=O 379405974 538402497 /nfs/dbraw/zinc/40/24/97/538402497.db2.gz VFFICCKKBMIDEP-UHFFFAOYSA-N 0 0 184.195 0.559 20 30 ACEDRN C=CCN(C)C(=O)C(C)(C)C(N)=O 379409267 538404738 /nfs/dbraw/zinc/40/47/38/538404738.db2.gz CNWQIVLFXVIOSL-UHFFFAOYSA-N 0 0 184.239 0.142 20 30 ACEDRN C=CCNC(=O)N[C@H](C)[C@@H](C)OC 379411909 538405823 /nfs/dbraw/zinc/40/58/23/538405823.db2.gz JCKVJSRGYQECNW-HTQZYQBOSA-N 0 0 186.255 0.895 20 30 ACEDRN CC#CCNC(=O)[C@@H](OC)C1CC1 379413700 538405954 /nfs/dbraw/zinc/40/59/54/538405954.db2.gz MGPIISXDNAZLJJ-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N[C@H](C)CF 379412122 538406139 /nfs/dbraw/zinc/40/61/39/538406139.db2.gz JOKCQPPWQLPJOL-VXNVDRBHSA-N 0 0 189.230 0.788 20 30 ACEDRN CC#CCNC(=O)[C@H](OC)C1CC1 379413699 538406514 /nfs/dbraw/zinc/40/65/14/538406514.db2.gz MGPIISXDNAZLJJ-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N[C@H](C)CF 379412119 538406963 /nfs/dbraw/zinc/40/69/63/538406963.db2.gz JOKCQPPWQLPJOL-APPZFPTMSA-N 0 0 189.230 0.788 20 30 ACEDRN C=CCNC(=O)N[C@H](C)[C@H](C)OC 379411910 538407084 /nfs/dbraw/zinc/40/70/84/538407084.db2.gz JCKVJSRGYQECNW-SFYZADRCSA-N 0 0 186.255 0.895 20 30 ACEDRN C=CCOCC(=O)Nc1cnns1 379416454 538408467 /nfs/dbraw/zinc/40/84/67/538408467.db2.gz RUCZOUKNDXECHN-UHFFFAOYSA-N 0 0 199.235 0.679 20 30 ACEDRN C=CCOCCN=c1[nH]ccnc1C 379487963 538410745 /nfs/dbraw/zinc/41/07/45/538410745.db2.gz LQGWNHVEEUUGRU-UHFFFAOYSA-N 0 0 193.250 0.821 20 30 ACEDRN C=CCCCCNC(=O)c1cn[nH]n1 379484961 538411251 /nfs/dbraw/zinc/41/12/51/538411251.db2.gz AEHAYUSWWRWTCZ-UHFFFAOYSA-N 0 0 194.238 0.891 20 30 ACEDRN C=CCN(C)C(=O)CC(=O)NCC 379419109 538411318 /nfs/dbraw/zinc/41/13/18/538411318.db2.gz XHIDYBJRJLIYOC-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=CCCN(C)Cc1nccc(N)n1 379574522 538416462 /nfs/dbraw/zinc/41/64/62/538416462.db2.gz KOFFVZQPKZAEHB-UHFFFAOYSA-N 0 0 192.266 0.897 20 30 ACEDRN C=CCNC(=O)CNc1ccccn1 379609481 538421792 /nfs/dbraw/zinc/42/17/92/538421792.db2.gz SFKAUPSAOROSOV-UHFFFAOYSA-N 0 0 191.234 0.796 20 30 ACEDRN C=CCC[C@@H](C)NCc1nnn(C)n1 379620076 538422910 /nfs/dbraw/zinc/42/29/10/538422910.db2.gz DHOZGFKIQDOIAX-MRVPVSSYSA-N 0 0 195.270 0.654 20 30 ACEDRN C=CCC[C@H](C)NCc1nnn(C)n1 379620077 538423376 /nfs/dbraw/zinc/42/33/76/538423376.db2.gz DHOZGFKIQDOIAX-QMMMGPOBSA-N 0 0 195.270 0.654 20 30 ACEDRN C=CCNC(=O)NCCc1cn[nH]c1 379844667 538427254 /nfs/dbraw/zinc/42/72/54/538427254.db2.gz DHYDCPSIINWXJC-UHFFFAOYSA-N 0 0 194.238 0.437 20 30 ACEDRN CC#CCNc1ncnc2nccnc12 380034569 538427277 /nfs/dbraw/zinc/42/72/77/538427277.db2.gz RMPWUTGJQPZSLY-UHFFFAOYSA-N 0 0 199.217 0.855 20 30 ACEDRN CCCCC(=O)NCC#CCO 381917070 538427711 /nfs/dbraw/zinc/42/77/11/538427711.db2.gz IVMPBBUTAGXRRC-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN C=CCN(CC(=O)NCC)C1CC1 381898597 538427929 /nfs/dbraw/zinc/42/79/29/538427929.db2.gz BGIDPMLNINFFHK-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN C=CCOCCCC(=O)NCCO 381847903 538428277 /nfs/dbraw/zinc/42/82/77/538428277.db2.gz INNYLEVTTDYTIV-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C=CC[C@H](CO)CNC(C)=O 388083763 538429322 /nfs/dbraw/zinc/42/93/22/538429322.db2.gz JXFFZLVSAAQHBK-QMMMGPOBSA-N 0 0 157.213 0.307 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)CO 388136713 538429348 /nfs/dbraw/zinc/42/93/48/538429348.db2.gz YBNDJPKZVJWNFZ-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C=CC[C@@H](CO)CNC(C)=O 388083762 538429360 /nfs/dbraw/zinc/42/93/60/538429360.db2.gz JXFFZLVSAAQHBK-MRVPVSSYSA-N 0 0 157.213 0.307 20 30 ACEDRN C=CCCC(=O)NC1(C(N)=O)CC1 388309600 538430875 /nfs/dbraw/zinc/43/08/75/538430875.db2.gz RDLDJARODRSQEV-UHFFFAOYSA-N 0 0 182.223 0.087 20 30 ACEDRN C=CCNS(=O)(=O)CCCF 388107005 538429700 /nfs/dbraw/zinc/42/97/00/538429700.db2.gz XPWLSNRAXKKUCW-UHFFFAOYSA-N 0 0 181.232 0.451 20 30 ACEDRN C=CCCN(C)S(=O)(=O)CC 388157408 538429745 /nfs/dbraw/zinc/42/97/45/538429745.db2.gz RILMGPMTRMUCPB-UHFFFAOYSA-N 0 0 177.269 0.844 20 30 ACEDRN C=CCCCCNS(N)(=O)=O 388163558 538429831 /nfs/dbraw/zinc/42/98/31/538429831.db2.gz XIOXRKPGGHSLCA-UHFFFAOYSA-N 0 0 178.257 0.136 20 30 ACEDRN C=CC[C@H](CC)NC(=O)CO 388136714 538429872 /nfs/dbraw/zinc/42/98/72/538429872.db2.gz YBNDJPKZVJWNFZ-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN CC#CCNC(=O)CC[C@@H](C)OC 388258377 538430170 /nfs/dbraw/zinc/43/01/70/538430170.db2.gz ANWKAFNWXGTESF-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)CC[C@H](C)OC 388258378 538430324 /nfs/dbraw/zinc/43/03/24/538430324.db2.gz ANWKAFNWXGTESF-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)NCCOCC 388270439 538430375 /nfs/dbraw/zinc/43/03/75/538430375.db2.gz FPPNASMPIJKLSP-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN C=CCOCC(=O)NCCCCO 388210056 538430462 /nfs/dbraw/zinc/43/04/62/538430462.db2.gz FVUMQBQICGDKPZ-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C=CCCCCNC(=O)NCCO 388263146 538430628 /nfs/dbraw/zinc/43/06/28/538430628.db2.gz DNJHRTOELAPNNA-UHFFFAOYSA-N 0 0 186.255 0.634 20 30 ACEDRN C=CCN(C)C(=O)c1cocn1 388399766 538431573 /nfs/dbraw/zinc/43/15/73/538431573.db2.gz MLVHXEMSGDBDTF-UHFFFAOYSA-N 0 0 166.180 0.933 20 30 ACEDRN C=CCC[N@H+]1CCSC[C@H]1CO 388394780 538431751 /nfs/dbraw/zinc/43/17/51/538431751.db2.gz GWDIZBRDNAIMSK-SECBINFHSA-N 0 0 187.308 0.972 20 30 ACEDRN CC#CCC[N@@H+](CC)CC(N)=O 388400858 538431880 /nfs/dbraw/zinc/43/18/80/538431880.db2.gz NPJAUEDPTAROSK-UHFFFAOYSA-N 0 0 168.240 0.207 20 30 ACEDRN C=CCCCCNS(=O)(=O)NC 388389570 538431964 /nfs/dbraw/zinc/43/19/64/538431964.db2.gz AYANBKSFUAFCHL-UHFFFAOYSA-N 0 0 192.284 0.397 20 30 ACEDRN C=C[C@H](C)NC(=O)CC(C)(C)O 388417520 538432007 /nfs/dbraw/zinc/43/20/07/538432007.db2.gz FTMKNWPBKDDMSI-ZETCQYMHSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C(C)CN(CC)C(=O)[C@H](C)O 388429348 538432030 /nfs/dbraw/zinc/43/20/30/538432030.db2.gz MMGHDPQLEWFBRU-QMMMGPOBSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC(C)C 388408746 538432051 /nfs/dbraw/zinc/43/20/51/538432051.db2.gz VUZINAWJRLQTFD-VIFPVBQESA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC(C)C 388408745 538432139 /nfs/dbraw/zinc/43/21/39/538432139.db2.gz VUZINAWJRLQTFD-SECBINFHSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C(C)CNC(=O)[C@H](O)C(C)C 388416167 538432141 /nfs/dbraw/zinc/43/21/41/538432141.db2.gz DZTJGGOEUSEYOH-MRVPVSSYSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC(C)(C)O 388417518 538432529 /nfs/dbraw/zinc/43/25/29/538432529.db2.gz FTMKNWPBKDDMSI-SSDOTTSWSA-N 0 0 171.240 0.838 20 30 ACEDRN C=CCN(C(=O)[C@@H](C)O)C1CC1 388411375 538432492 /nfs/dbraw/zinc/43/24/92/538432492.db2.gz XYCMDKINOLIAQU-SSDOTTSWSA-N 0 0 169.224 0.544 20 30 ACEDRN C=CC[N@@H+](C)C[C@@H](O)COCC 388492964 538432674 /nfs/dbraw/zinc/43/26/74/538432674.db2.gz IHBLDIDUTVMLDQ-SECBINFHSA-N 0 0 173.256 0.502 20 30 ACEDRN C=CCCS(=O)(=O)NCCCF 388468114 538432875 /nfs/dbraw/zinc/43/28/75/538432875.db2.gz KSPFTTLDDKHCLJ-UHFFFAOYSA-N 0 0 195.259 0.842 20 30 ACEDRN C=CC[N@@H+](C)C[C@H](O)COCC 388492965 538432846 /nfs/dbraw/zinc/43/28/46/538432846.db2.gz IHBLDIDUTVMLDQ-VIFPVBQESA-N 0 0 173.256 0.502 20 30 ACEDRN C=C(C)Cn1cc(CCO)cn1 388445489 538433054 /nfs/dbraw/zinc/43/30/54/538433054.db2.gz VGISBIAMZZJRIP-UHFFFAOYSA-N 0 0 166.224 0.994 20 30 ACEDRN C=CCNC(=O)[C@](C)(O)C1CC1 388523851 538433124 /nfs/dbraw/zinc/43/31/24/538433124.db2.gz YPYMVOKKCNYUQV-SECBINFHSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C(C)CS(=O)(=O)NCC(F)F 388510075 538433381 /nfs/dbraw/zinc/43/33/81/538433381.db2.gz QNDGBSMKNSRJAA-UHFFFAOYSA-N 0 0 199.222 0.747 20 30 ACEDRN C=CCN1CCOC[C@@H]1C[C@H](C)O 388583299 538433721 /nfs/dbraw/zinc/43/37/21/538433721.db2.gz GGVAWHIHZDVMDV-UWVGGRQHSA-N 0 0 185.267 0.644 20 30 ACEDRN C=CCN1CCOC[C@@H]1C[C@@H](C)O 388583301 538433766 /nfs/dbraw/zinc/43/37/66/538433766.db2.gz GGVAWHIHZDVMDV-ZJUUUORDSA-N 0 0 185.267 0.644 20 30 ACEDRN CC#CCNC(=O)C1(COC)CC1 388594667 538434034 /nfs/dbraw/zinc/43/40/34/538434034.db2.gz CDULWLSSJVDCCR-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C=CCN1CCOC[C@H]1C[C@H](C)O 388583300 538434235 /nfs/dbraw/zinc/43/42/35/538434235.db2.gz GGVAWHIHZDVMDV-VHSXEESVSA-N 0 0 185.267 0.644 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)NCCO 388602391 538434454 /nfs/dbraw/zinc/43/44/54/538434454.db2.gz SIIKEISHXYXOHN-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CC[C@H](CC)NC(=O)NCCO 388602392 538434560 /nfs/dbraw/zinc/43/45/60/538434560.db2.gz SIIKEISHXYXOHN-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN CC#CCCCC(=O)N1CC(O)C1 388616561 538434736 /nfs/dbraw/zinc/43/47/36/538434736.db2.gz CZTGGMMFPGNFJF-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](C)NC(C)=O 388640456 538435806 /nfs/dbraw/zinc/43/58/06/538435806.db2.gz OIIUMHQNFCVFCS-BQBZGAKWSA-N 0 0 184.239 0.202 20 30 ACEDRN C=C(C)CN(C)C(=O)CNC(C)=O 388627952 538435396 /nfs/dbraw/zinc/43/53/96/538435396.db2.gz JRHVFUQOTMHDTM-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=CCNC(=O)CCCC(=O)NC 388634515 538435419 /nfs/dbraw/zinc/43/54/19/538435419.db2.gz MFZULGUIXOQGGJ-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](C)NC(C)=O 388640458 538435568 /nfs/dbraw/zinc/43/55/68/538435568.db2.gz OIIUMHQNFCVFCS-NKWVEPMBSA-N 0 0 184.239 0.202 20 30 ACEDRN C=CCCN(C)C(=O)c1cn[nH]n1 388637133 538435572 /nfs/dbraw/zinc/43/55/72/538435572.db2.gz NFPHPCZEZILHDM-UHFFFAOYSA-N 0 0 180.211 0.453 20 30 ACEDRN C=C[C@](C)(CC)C(=O)NCC(N)=O 388656028 538435672 /nfs/dbraw/zinc/43/56/72/538435672.db2.gz TYTYMSZXDHLUCR-SECBINFHSA-N 0 0 184.239 0.190 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)NCC(N)=O 388656030 538435861 /nfs/dbraw/zinc/43/58/61/538435861.db2.gz TYTYMSZXDHLUCR-VIFPVBQESA-N 0 0 184.239 0.190 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](C)NC(C)=O 388640461 538435894 /nfs/dbraw/zinc/43/58/94/538435894.db2.gz OIIUMHQNFCVFCS-RQJHMYQMSA-N 0 0 184.239 0.202 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](C)NC(C)=O 388640459 538435975 /nfs/dbraw/zinc/43/59/75/538435975.db2.gz OIIUMHQNFCVFCS-RNFRBKRXSA-N 0 0 184.239 0.202 20 30 ACEDRN C=CCCN(C)C(=O)CNC(C)=O 388674191 538436203 /nfs/dbraw/zinc/43/62/03/538436203.db2.gz YQGZYOLJLJJHTC-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=CCCN1CCN(CC)C(=O)C1 388699421 538436404 /nfs/dbraw/zinc/43/64/04/538436404.db2.gz MTOYMQKVFDRFNK-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=CCN(CCOC)C(=O)[C@H](C)O 388737087 538436791 /nfs/dbraw/zinc/43/67/91/538436791.db2.gz WVVZTRNKOTYSCN-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C(C)CNC(=O)[C@](C)(O)COC 388778627 538437111 /nfs/dbraw/zinc/43/71/11/538437111.db2.gz IYUHSKKFEBIQFP-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN CC(=O)C[C@@H](C)NC(=O)[C@@H](C)C#N 388765997 538437158 /nfs/dbraw/zinc/43/71/58/538437158.db2.gz FOHIFOHXNXXLBH-NKWVEPMBSA-N 0 0 182.223 0.630 20 30 ACEDRN C=C(C)CNC(=O)[C@@](C)(O)COC 388778628 538437172 /nfs/dbraw/zinc/43/71/72/538437172.db2.gz IYUHSKKFEBIQFP-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN CC(=O)C[C@H](C)NC(=O)[C@@H](C)C#N 388765904 538437268 /nfs/dbraw/zinc/43/72/68/538437268.db2.gz FOHIFOHXNXXLBH-BQBZGAKWSA-N 0 0 182.223 0.630 20 30 ACEDRN C=CCOCC(=O)NC(C)(C)CO 388766705 538437340 /nfs/dbraw/zinc/43/73/40/538437340.db2.gz FTOFFTOZYRHZLJ-UHFFFAOYSA-N 0 0 187.239 0.076 20 30 ACEDRN CC(=O)C[C@@H](C)NC(=O)[C@H](C)C#N 388766002 538437394 /nfs/dbraw/zinc/43/73/94/538437394.db2.gz FOHIFOHXNXXLBH-RNFRBKRXSA-N 0 0 182.223 0.630 20 30 ACEDRN CC(=O)C[C@H](C)NC(=O)[C@H](C)C#N 388766003 538437415 /nfs/dbraw/zinc/43/74/15/538437415.db2.gz FOHIFOHXNXXLBH-RQJHMYQMSA-N 0 0 182.223 0.630 20 30 ACEDRN C=CCOCC(=O)N[C@H]1CCOC1 388872938 538438109 /nfs/dbraw/zinc/43/81/09/538438109.db2.gz HFXSASDIALKVGO-QMMMGPOBSA-N 0 0 185.223 0.094 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)OCC 388837762 538438227 /nfs/dbraw/zinc/43/82/27/538438227.db2.gz XTTPXBUTYUBNPM-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCCN(C)C(=O)N[C@H]1CCOC1 388885679 538438344 /nfs/dbraw/zinc/43/83/44/538438344.db2.gz JUINSIHAYHPXRT-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)OCC 388837760 538438505 /nfs/dbraw/zinc/43/85/05/538438505.db2.gz XTTPXBUTYUBNPM-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C=C(C)CNC(=O)N[C@@H](CC)CO 388914872 538438606 /nfs/dbraw/zinc/43/86/06/538438606.db2.gz QIGYAMCOOGJXGF-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCN(C)C(=O)c1cnccn1 388912494 538438807 /nfs/dbraw/zinc/43/88/07/538438807.db2.gz PRCHRKJNUZOGBF-UHFFFAOYSA-N 0 0 177.207 0.735 20 30 ACEDRN C=C[C@H](C)NC(=O)CN(C)C(C)=O 388934853 538438927 /nfs/dbraw/zinc/43/89/27/538438927.db2.gz VGGTUHCWNBSUEV-ZETCQYMHSA-N 0 0 184.239 0.155 20 30 ACEDRN C=CCCCCNC(=O)c1nnc[nH]1 389287319 538440345 /nfs/dbraw/zinc/44/03/45/538440345.db2.gz WPNZDYFTSUOXDU-UHFFFAOYSA-N 0 0 194.238 0.891 20 30 ACEDRN C=CCNC(=O)CNc1ncccn1 389356921 538441083 /nfs/dbraw/zinc/44/10/83/538441083.db2.gz QTISMVJUYMSCAG-UHFFFAOYSA-N 0 0 192.222 0.191 20 30 ACEDRN N#Cc1cncnc1N1CC(C#N)C1 591942687 538441926 /nfs/dbraw/zinc/44/19/26/538441926.db2.gz HYGKMSZUQJSBKC-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN CC(=O)c1cnc2n1CCCN2 669371706 538442531 /nfs/dbraw/zinc/44/25/31/538442531.db2.gz RWMJUQICRMLPEM-UHFFFAOYSA-N 0 0 165.196 0.082 20 30 ACEDRN O=C(Cc1ccc2c(c1)OCO2)NO 675067312 538450928 /nfs/dbraw/zinc/45/09/28/538450928.db2.gz FPYFWZGTCMAIKH-UHFFFAOYSA-N 0 0 195.174 0.463 20 30 ACEDRN C=C(C)Cn1cc(-c2nn[nH]n2)cn1 95130107 944610243 /nfs/dbraw/zinc/61/02/43/944610243.db2.gz ZZOQWMFNNLIMMN-UHFFFAOYSA-N 0 0 190.210 0.639 20 30 ACEDRN C=CCn1ccnc1-c1nn[nH]n1 1573351531 947615216 /nfs/dbraw/zinc/61/52/16/947615216.db2.gz ROKCMIHEOOKYNS-UHFFFAOYSA-N 0 0 176.183 0.249 20 30 ACEDRN C[C@H](C(=O)[O-])[N@H+](CCC#N)C1CC1 44415018 948895815 /nfs/dbraw/zinc/89/58/15/948895815.db2.gz BGRYERYWMGKWOQ-SSDOTTSWSA-N 0 0 182.223 0.838 20 30 ACEDRN CC#CC[N@@H+](C)[C@@H](CC)C(=O)[O-] 51664426 948924342 /nfs/dbraw/zinc/92/43/42/948924342.db2.gz VFLIWSNYTCBDEW-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN CNC(=[NH2+])NCCCCCC(=O)[O-] 59537916 948942625 /nfs/dbraw/zinc/94/26/25/948942625.db2.gz XRPKDHCNYXDCCJ-UHFFFAOYSA-N 0 0 187.243 0.166 20 30 ACEDRN C#Cc1ccnnc1 144430485 541306945 /nfs/dbraw/zinc/30/69/45/541306945.db2.gz BEZATQMRVUALQD-UHFFFAOYSA-N 0 0 104.112 0.458 20 30 ACEDRN C=CCC1(C=O)COC1 144751552 541307542 /nfs/dbraw/zinc/30/75/42/541307542.db2.gz PYZZJOXROJFBHX-UHFFFAOYSA-N 0 0 126.155 0.778 20 30 ACEDRN CC#CCCSc1nc(N)n[nH]1 157760542 541308323 /nfs/dbraw/zinc/30/83/23/541308323.db2.gz QFZYVJSTNACIML-UHFFFAOYSA-N 0 0 182.252 0.892 20 30 ACEDRN CC#CCCSc1nnc(N)n1C 157753954 541308518 /nfs/dbraw/zinc/30/85/18/541308518.db2.gz XTRMQAVCTNYDQC-UHFFFAOYSA-N 0 0 196.279 0.903 20 30 ACEDRN C=C(C)CNC(=O)CCOC 160664906 541310924 /nfs/dbraw/zinc/31/09/24/541310924.db2.gz JNIZSFVHARKYCE-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CCCO1 163328423 541311408 /nfs/dbraw/zinc/31/14/08/541311408.db2.gz MLISONYQZVIIQM-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CCCNC(=O)c1ccn[nH]1 163328615 541311461 /nfs/dbraw/zinc/31/14/61/541311461.db2.gz TVWWQKYOPMVBSA-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN CC#CCCNC(=O)CCCOC 163342938 541311505 /nfs/dbraw/zinc/31/15/05/541311505.db2.gz FJYFRFDMDJUGOO-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CC#CCCNC(=O)C1CCOCC1 163327516 541311523 /nfs/dbraw/zinc/31/15/23/541311523.db2.gz VXHPXZUVBCWYOV-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCNC(=O)COCC 163329299 541311625 /nfs/dbraw/zinc/31/16/25/541311625.db2.gz VXQSRAYNJKGTRQ-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN CC#CCCNC(=O)c1cnn(C)c1 163338528 541311667 /nfs/dbraw/zinc/31/16/67/541311667.db2.gz UXVHTSNSTZWYBN-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN CC#CCCNC(=O)c1ccnn1C 163336205 541311688 /nfs/dbraw/zinc/31/16/88/541311688.db2.gz PPJMOXHCTNMQEJ-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CCCO1 163328494 541311819 /nfs/dbraw/zinc/31/18/19/541311819.db2.gz MLISONYQZVIIQM-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN CC[C@H](C#N)n1cc(N)c(C(N)=O)n1 229730896 541320182 /nfs/dbraw/zinc/32/01/82/541320182.db2.gz COIAKTKRYYIYJQ-RXMQYKEDSA-N 0 0 193.210 0.039 20 30 ACEDRN COC(=O)c1nn([C@H](C)C#N)cc1N 229722539 541320207 /nfs/dbraw/zinc/32/02/07/541320207.db2.gz KTXIICDOOSFFEI-RXMQYKEDSA-N 0 0 194.194 0.336 20 30 ACEDRN CC[C@@H](C#N)n1cc(N)c(C(N)=O)n1 229730888 541320213 /nfs/dbraw/zinc/32/02/13/541320213.db2.gz COIAKTKRYYIYJQ-YFKPBYRVSA-N 0 0 193.210 0.039 20 30 ACEDRN COC(=O)c1nn([C@@H](C)C#N)cc1N 229722533 541320493 /nfs/dbraw/zinc/32/04/93/541320493.db2.gz KTXIICDOOSFFEI-YFKPBYRVSA-N 0 0 194.194 0.336 20 30 ACEDRN COC(=O)C#Cc1cncs1 234501897 541325183 /nfs/dbraw/zinc/32/51/83/541325183.db2.gz GCXGVQITHVBTKM-UHFFFAOYSA-N 0 0 167.189 0.668 20 30 ACEDRN CC#CCCN1C[C@H](C)O[C@H](CO)C1 299919756 541326789 /nfs/dbraw/zinc/32/67/89/541326789.db2.gz WYGHPAYJYQSTPW-QWRGUYRKSA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCN1C[C@@H](CO)O[C@H](C)C1 299919755 541326918 /nfs/dbraw/zinc/32/69/18/541326918.db2.gz WYGHPAYJYQSTPW-MNOVXSKESA-N 0 0 197.278 0.481 20 30 ACEDRN COc1cn2ncc(C#N)c2[nH]c1=O 306917676 541330098 /nfs/dbraw/zinc/33/00/98/541330098.db2.gz ZVDUEQBLQIRGGI-UHFFFAOYSA-N 0 0 190.162 0.315 20 30 ACEDRN COC(=O)C#Cc1ccncn1 306917141 541330102 /nfs/dbraw/zinc/33/01/02/541330102.db2.gz YSMIOFQHVDJOHB-UHFFFAOYSA-N 0 0 162.148 0.001 20 30 ACEDRN C#Cc1cn(CC)cn1 307626785 541331237 /nfs/dbraw/zinc/33/12/37/541331237.db2.gz IBHTVIDZSMZSHJ-UHFFFAOYSA-N 0 0 120.155 0.884 20 30 ACEDRN C=CCCCn1cnc(N)n1 307661907 541331534 /nfs/dbraw/zinc/33/15/34/541331534.db2.gz VNJFLKQFQZNFAY-UHFFFAOYSA-N 0 0 152.201 0.827 20 30 ACEDRN C=C(C)CC[N@@H+](C)CC(N)=O 379289156 541337262 /nfs/dbraw/zinc/33/72/62/541337262.db2.gz IQSOJQOZCCRBQC-UHFFFAOYSA-N 0 0 156.229 0.370 20 30 ACEDRN C=CCCCCNS(C)(=O)=O 379200430 541337380 /nfs/dbraw/zinc/33/73/80/541337380.db2.gz YLWDKWYRBMLMSZ-UHFFFAOYSA-N 0 0 177.269 0.892 20 30 ACEDRN CC#CCCNC(=O)[C@H](CC)OC 379374062 541338339 /nfs/dbraw/zinc/33/83/39/541338339.db2.gz MIMXDVJJJDOSHW-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@@H](CC)OC 379374061 541338408 /nfs/dbraw/zinc/33/84/08/541338408.db2.gz MIMXDVJJJDOSHW-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCN[C@H](CO)c1cnn(C)c1 389305191 541342841 /nfs/dbraw/zinc/34/28/41/541342841.db2.gz KZIMWSVTXPBGES-SNVBAGLBSA-N 0 0 193.250 0.066 20 30 ACEDRN CC#CCN[C@@H](CO)c1cnn(C)c1 389305189 541343429 /nfs/dbraw/zinc/34/34/29/541343429.db2.gz KZIMWSVTXPBGES-JTQLQIEISA-N 0 0 193.250 0.066 20 30 ACEDRN C=CCNC(=O)c1c[nH]c(C(N)=O)c1 613170535 541348191 /nfs/dbraw/zinc/34/81/91/541348191.db2.gz OWVFJGZMZYUALA-UHFFFAOYSA-N 0 0 193.206 0.029 20 30 ACEDRN CC(C)([NH2+]CCCC#N)C(=O)[O-] 83644342 949034235 /nfs/dbraw/zinc/03/42/35/949034235.db2.gz ADKSKMZFMPREMH-UHFFFAOYSA-N 0 0 170.212 0.743 20 30 ACEDRN NC(=[NH2+])NCc1ccccc1C(=O)[O-] 138275635 949342246 /nfs/dbraw/zinc/34/22/46/949342246.db2.gz WBOMRPHNERPWQK-UHFFFAOYSA-N 0 0 193.206 0.158 20 30 ACEDRN CC#CCC[N@@H+]1CC[C@@H](C(=O)[O-])C1 161403134 949383866 /nfs/dbraw/zinc/38/38/66/949383866.db2.gz OIENAEMOKIMAJM-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CCC[NH2+][C@H](C)C(=O)[O-] 161416102 949384595 /nfs/dbraw/zinc/38/45/95/949384595.db2.gz HTFAIGMRFYKVOU-SSDOTTSWSA-N 0 0 155.197 0.463 20 30 ACEDRN CC#CCC[NH2+][C@@H](C)C(=O)[O-] 161416002 949384766 /nfs/dbraw/zinc/38/47/66/949384766.db2.gz HTFAIGMRFYKVOU-ZETCQYMHSA-N 0 0 155.197 0.463 20 30 ACEDRN CC#CCC[N@@H+]1CCC[C@@H]1C(=O)[O-] 161394460 949384835 /nfs/dbraw/zinc/38/48/35/949384835.db2.gz JGWNZYOVMPPXPK-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CCC[N@@H+]1CC[C@H](C(=O)[O-])C1 161402977 949384957 /nfs/dbraw/zinc/38/49/57/949384957.db2.gz OIENAEMOKIMAJM-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CCC[N@H+](C)CCC(=O)[O-] 161397528 949385170 /nfs/dbraw/zinc/38/51/70/949385170.db2.gz ZAHCPQTXACQTKX-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C#CCCC[N@H+](CC#C)CC(=O)[O-] 163168910 949396170 /nfs/dbraw/zinc/39/61/70/949396170.db2.gz BSLCLZQPRIZRMO-UHFFFAOYSA-N 0 0 179.219 0.420 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])C[C@](C)(O)CC 229374609 949657442 /nfs/dbraw/zinc/65/74/42/949657442.db2.gz HRLDUNLRWGHBJG-SNVBAGLBSA-N 0 0 199.250 0.167 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])C[C@@](C)(O)CC 229374624 949657957 /nfs/dbraw/zinc/65/79/57/949657957.db2.gz HRLDUNLRWGHBJG-JTQLQIEISA-N 0 0 199.250 0.167 20 30 ACEDRN C#C[C@H](CC)[NH2+][C@@H](C)C(=O)[O-] 229876277 949661088 /nfs/dbraw/zinc/66/10/88/949661088.db2.gz OGLDXDCSPYQAJX-NKWVEPMBSA-N 0 0 155.197 0.461 20 30 ACEDRN C#C[C@@H](CC)[NH2+][C@H](C)C(=O)[O-] 229876281 949661509 /nfs/dbraw/zinc/66/15/09/949661509.db2.gz OGLDXDCSPYQAJX-RQJHMYQMSA-N 0 0 155.197 0.461 20 30 ACEDRN C#C[C@H](CC)[NH2+][C@H](C)C(=O)[O-] 229876287 949661566 /nfs/dbraw/zinc/66/15/66/949661566.db2.gz OGLDXDCSPYQAJX-RNFRBKRXSA-N 0 0 155.197 0.461 20 30 ACEDRN C#C[C@@H](CC)[NH2+][C@@H](C)C(=O)[O-] 229876271 949662232 /nfs/dbraw/zinc/66/22/32/949662232.db2.gz OGLDXDCSPYQAJX-BQBZGAKWSA-N 0 0 155.197 0.461 20 30 ACEDRN CCNC(NCCC(=O)[O-])=[NH+]CC 1589881857 950685041 /nfs/dbraw/zinc/68/50/41/950685041.db2.gz CVNSWZAKPHZVER-UHFFFAOYSA-N 0 0 187.243 0.036 20 30 ACEDRN C#CCN(C)CCC[NH2+][C@H](C)C(=O)[O-] 328187036 951123525 /nfs/dbraw/zinc/12/35/25/951123525.db2.gz OYNSTJKPHRVFIC-SECBINFHSA-N 0 0 198.266 0.004 20 30 ACEDRN C#CCN(C)CCC[NH2+][C@@H](C)C(=O)[O-] 328187037 951123781 /nfs/dbraw/zinc/12/37/81/951123781.db2.gz OYNSTJKPHRVFIC-VIFPVBQESA-N 0 0 198.266 0.004 20 30 ACEDRN C[N@H+](CCC(=O)[O-])CC(C)(C)C#N 379355107 951163121 /nfs/dbraw/zinc/16/31/21/951163121.db2.gz KMQZVHWKYPUHQX-UHFFFAOYSA-N 0 0 184.239 0.943 20 30 ACEDRN C#CC[N@H+](C1CC1)[C@@H](C)C(=O)[O-] 383096349 951235555 /nfs/dbraw/zinc/23/55/55/951235555.db2.gz WTHDKGGYHZRCLH-ZETCQYMHSA-N 0 0 167.208 0.557 20 30 ACEDRN C#CC[N@H+](C1CC1)[C@H](C)C(=O)[O-] 383096345 951236174 /nfs/dbraw/zinc/23/61/74/951236174.db2.gz WTHDKGGYHZRCLH-SSDOTTSWSA-N 0 0 167.208 0.557 20 30 ACEDRN C#CC[N@H+](C)CCCCC(=O)[O-] 383614906 951255607 /nfs/dbraw/zinc/25/56/07/951255607.db2.gz BBQQJMKJZZHWBI-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C=CCOCC[N@@H+](C)CCC(=O)[O-] 385831247 951286356 /nfs/dbraw/zinc/28/63/56/951286356.db2.gz OXAJNJROVDTOQH-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C=CC[N@H+]1CC[C@@](COC)(C(=O)[O-])C1 393688167 951437860 /nfs/dbraw/zinc/43/78/60/951437860.db2.gz DAKHPQFSLRJIRD-SNVBAGLBSA-N 0 0 199.250 0.596 20 30 ACEDRN C=CC[N@H+]1CC[C@](COC)(C(=O)[O-])C1 393688165 951438327 /nfs/dbraw/zinc/43/83/27/951438327.db2.gz DAKHPQFSLRJIRD-JTQLQIEISA-N 0 0 199.250 0.596 20 30 ACEDRN C#CC[N@@H+](CCC[C@H](C)O)CC(=O)[O-] 393672240 951438349 /nfs/dbraw/zinc/43/83/49/951438349.db2.gz ZUSNCWJWKYUKFY-VIFPVBQESA-N 0 0 199.250 0.167 20 30 ACEDRN C#CC[N@@H+](CCC[C@@H](C)O)CC(=O)[O-] 393672239 951438968 /nfs/dbraw/zinc/43/89/68/951438968.db2.gz ZUSNCWJWKYUKFY-SECBINFHSA-N 0 0 199.250 0.167 20 30 ACEDRN C[N@H+](CC(=O)[O-])[C@@H]1CC[C@@H](C#N)C1 1593720731 954249108 /nfs/dbraw/zinc/24/91/08/954249108.db2.gz BHDHPMDIDAATTO-HTQZYQBOSA-N 0 0 182.223 0.695 20 30 ACEDRN C[N@H+](CC(=O)[O-])[C@H]1CC[C@H](C#N)C1 1593720734 954249179 /nfs/dbraw/zinc/24/91/79/954249179.db2.gz BHDHPMDIDAATTO-YUMQZZPRSA-N 0 0 182.223 0.695 20 30 ACEDRN C[N@H+](CC(=O)[O-])[C@H]1CC[C@@H](C#N)C1 1593720733 954249575 /nfs/dbraw/zinc/24/95/75/954249575.db2.gz BHDHPMDIDAATTO-SFYZADRCSA-N 0 0 182.223 0.695 20 30 ACEDRN C[N@H+](CC(=O)[O-])[C@@H]1CC[C@H](C#N)C1 1593720732 954249761 /nfs/dbraw/zinc/24/97/61/954249761.db2.gz BHDHPMDIDAATTO-JGVFFNPUSA-N 0 0 182.223 0.695 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])CC1(C)CC1 687302162 954615808 /nfs/dbraw/zinc/61/58/08/954615808.db2.gz FMFJWOZLCZVSQW-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCOCC[N@@H+](C)[C@@H](CC)C(=O)[O-] 688047841 954621477 /nfs/dbraw/zinc/62/14/77/954621477.db2.gz MQEURZZRWZWKHD-VIFPVBQESA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCOCC[N@@H+](C)[C@H](CC)C(=O)[O-] 688047840 954621886 /nfs/dbraw/zinc/62/18/86/954621886.db2.gz MQEURZZRWZWKHD-SECBINFHSA-N 0 0 199.250 0.431 20 30 ACEDRN C[C@H](C[N@H+](C)CC1(C#N)CC1)C(=O)[O-] 691546707 954686086 /nfs/dbraw/zinc/68/60/86/954686086.db2.gz YRBRXHSDSVPNCQ-MRVPVSSYSA-N 0 0 196.250 0.943 20 30 ACEDRN CC(C)[C@H]([NH2+]CC1(C#N)CC1)C(=O)[O-] 691546619 954686398 /nfs/dbraw/zinc/68/63/98/954686398.db2.gz XALHJSCBSRJZLH-QMMMGPOBSA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H]([NH2+]CC1(C#N)CC1)C(=O)[O-] 691547948 954686656 /nfs/dbraw/zinc/68/66/56/954686656.db2.gz PAAARIQNZAOCNC-LURJTMIESA-N 0 0 168.196 0.353 20 30 ACEDRN C[C@@H]([NH2+]CC1(C#N)CC1)C(=O)[O-] 691547950 954686688 /nfs/dbraw/zinc/68/66/88/954686688.db2.gz PAAARIQNZAOCNC-ZCFIWIBFSA-N 0 0 168.196 0.353 20 30 ACEDRN C[C@@H](C[N@H+](C)CC1(C#N)CC1)C(=O)[O-] 691546708 954686706 /nfs/dbraw/zinc/68/67/06/954686706.db2.gz YRBRXHSDSVPNCQ-QMMMGPOBSA-N 0 0 196.250 0.943 20 30 ACEDRN CNC(N[C@@H]1CC[C@H](C(=O)[O-])C1)=[NH+]C 1593788065 954734495 /nfs/dbraw/zinc/73/44/95/954734495.db2.gz GVLXDFRBLNNFRQ-NKWVEPMBSA-N 0 0 199.254 0.035 20 30 ACEDRN CNC(NCC1(C(=O)[O-])CCC1)=[NH+]C 1593788449 954742415 /nfs/dbraw/zinc/74/24/15/954742415.db2.gz SLQBWPSOGSRXDX-UHFFFAOYSA-N 0 0 199.254 0.036 20 30 ACEDRN COCC#CC[N@H+](C)C[C@@H](C)C(=O)[O-] 694705273 954781301 /nfs/dbraw/zinc/78/13/01/954781301.db2.gz VGTMCKJSRFDULA-SECBINFHSA-N 0 0 199.250 0.289 20 30 ACEDRN COCC#CC[N@H+](C)C[C@H](C)C(=O)[O-] 694705276 954781394 /nfs/dbraw/zinc/78/13/94/954781394.db2.gz VGTMCKJSRFDULA-VIFPVBQESA-N 0 0 199.250 0.289 20 30 ACEDRN CC[C@@H](C(=O)[O-])[N@H+](C)CC#CCOC 694739465 954782919 /nfs/dbraw/zinc/78/29/19/954782919.db2.gz NCTQRETYXFSIAE-VIFPVBQESA-N 0 0 199.250 0.431 20 30 ACEDRN CC[C@H](C(=O)[O-])[N@H+](C)CC#CCOC 694739463 954783915 /nfs/dbraw/zinc/78/39/15/954783915.db2.gz NCTQRETYXFSIAE-SECBINFHSA-N 0 0 199.250 0.431 20 30 ACEDRN CC[N@H+](CC#CCOC)[C@@H](C)C(=O)[O-] 694760589 954786308 /nfs/dbraw/zinc/78/63/08/954786308.db2.gz UEBXJGOMYGGVEB-VIFPVBQESA-N 0 0 199.250 0.431 20 30 ACEDRN CC[N@H+](CC#CCOC)[C@H](C)C(=O)[O-] 694760587 954786978 /nfs/dbraw/zinc/78/69/78/954786978.db2.gz UEBXJGOMYGGVEB-SECBINFHSA-N 0 0 199.250 0.431 20 30 ACEDRN C=CC[C@@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 715035076 955110968 /nfs/dbraw/zinc/11/09/68/955110968.db2.gz IQSBJURJWUODJD-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[C@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 715035078 955111283 /nfs/dbraw/zinc/11/12/83/955111283.db2.gz IQSBJURJWUODJD-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[C@H](C)[N@@H+]1CCO[C@H](C(=O)[O-])C1 715035082 955111581 /nfs/dbraw/zinc/11/15/81/955111581.db2.gz IQSBJURJWUODJD-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[C@@H](C)[N@@H+]1CCO[C@@H](C(=O)[O-])C1 715035084 955111690 /nfs/dbraw/zinc/11/16/90/955111690.db2.gz IQSBJURJWUODJD-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C[C@H](CCC#N)C[NH2+][C@H](C)C(=O)[O-] 1589013333 955401422 /nfs/dbraw/zinc/40/14/22/955401422.db2.gz VLEJBDVYTPUAFC-HTQZYQBOSA-N 0 0 184.239 0.989 20 30 ACEDRN C[C@@H](CCC#N)C[NH2+][C@H](C)C(=O)[O-] 1589013334 955402017 /nfs/dbraw/zinc/40/20/17/955402017.db2.gz VLEJBDVYTPUAFC-JGVFFNPUSA-N 0 0 184.239 0.989 20 30 ACEDRN C[C@@H]([NH2+]CC1(C#N)CCC1)C(=O)[O-] 1589122187 956133676 /nfs/dbraw/zinc/13/36/76/956133676.db2.gz GOENVYGFDQCMDD-SSDOTTSWSA-N 0 0 182.223 0.743 20 30 ACEDRN C[C@H]([NH2+]CC1(C#N)CCC1)C(=O)[O-] 1589122188 956134406 /nfs/dbraw/zinc/13/44/06/956134406.db2.gz GOENVYGFDQCMDD-ZETCQYMHSA-N 0 0 182.223 0.743 20 30 ACEDRN N#CC1(C[NH2+]C2CC(C(=O)[O-])C2)CC1 1594604608 956163236 /nfs/dbraw/zinc/16/32/36/956163236.db2.gz YWKANDAVXJDYOW-UHFFFAOYSA-N 0 0 194.234 0.743 20 30 ACEDRN N#CCCC[NH2+][C@@]1(C(=O)[O-])CCOC1 1594608886 956187688 /nfs/dbraw/zinc/18/76/88/956187688.db2.gz DSQNDRNEZYEJNA-VIFPVBQESA-N 0 0 198.222 0.123 20 30 ACEDRN N#CCCC[NH2+][C@]1(C(=O)[O-])CCOC1 1594608884 956187730 /nfs/dbraw/zinc/18/77/30/956187730.db2.gz DSQNDRNEZYEJNA-SECBINFHSA-N 0 0 198.222 0.123 20 30 ACEDRN N#CCCC[NH2+]C1CC(C(=O)[O-])C1 1594609108 956190340 /nfs/dbraw/zinc/19/03/40/956190340.db2.gz PHEAEUZICRCCFF-UHFFFAOYSA-N 0 0 182.223 0.743 20 30 ACEDRN C#C[C@@H]1CCCC[N@H+]1CCC(=O)[O-] 885391410 956246644 /nfs/dbraw/zinc/24/66/44/956246644.db2.gz GPMRLRLELOJOQW-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN C#C[C@H]1CCCC[N@H+]1CCC(=O)[O-] 885391412 956246687 /nfs/dbraw/zinc/24/66/87/956246687.db2.gz GPMRLRLELOJOQW-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN Cn1nccc1C(=O)NCCC#N 61665475 756964343 /nfs/dbraw/zinc/96/43/43/756964343.db2.gz IRAIKKOPNKRLQJ-UHFFFAOYSA-N 0 0 178.195 0.064 20 30 ACEDRN C#CC(=O)NCc1ccc[nH]1 82266229 756970994 /nfs/dbraw/zinc/97/09/94/756970994.db2.gz YZJOQHSSUNTBEN-UHFFFAOYSA-N 0 0 148.165 0.264 20 30 ACEDRN C=CCNC(=O)CCN1CCOCC1 74693869 756971165 /nfs/dbraw/zinc/97/11/65/756971165.db2.gz FCGUGMBJXTWBJV-UHFFFAOYSA-N 0 0 198.266 0.011 20 30 ACEDRN CC(C)[C@H](CO)NC(=O)CC#N 86125831 756978325 /nfs/dbraw/zinc/97/83/25/756978325.db2.gz VMRUSXFUTBGMSZ-ZETCQYMHSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](CO)C(C)C 86125838 756978926 /nfs/dbraw/zinc/97/89/26/756978926.db2.gz BVDBXQIKRRMSTE-IUCAKERBSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CC[NH2+]CC(=O)N(CC)CC1CC1 86157391 756979404 /nfs/dbraw/zinc/97/94/04/756979404.db2.gz LPVCESMZZYDRJA-UHFFFAOYSA-N 0 0 194.278 0.468 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](CO)C(C)C 86125840 756979934 /nfs/dbraw/zinc/97/99/34/756979934.db2.gz BVDBXQIKRRMSTE-BDAKNGLRSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CCNC(=O)CCCOC 88242873 756982380 /nfs/dbraw/zinc/98/23/80/756982380.db2.gz PRKBSYPTPBNODF-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C#CCNC(=O)N(CC)CC 88258627 756985253 /nfs/dbraw/zinc/98/52/53/756985253.db2.gz WVZFAKOUNQUOPA-UHFFFAOYSA-N 0 0 154.213 0.671 20 30 ACEDRN C#CC(=O)N[C@H](CC)c1ncc[nH]1 135338830 756990422 /nfs/dbraw/zinc/99/04/22/756990422.db2.gz ZILWAELDAMZRNT-SSDOTTSWSA-N 0 0 177.207 0.610 20 30 ACEDRN C#CC(=O)N[C@@H](CC)c1ncc[nH]1 135338810 756991137 /nfs/dbraw/zinc/99/11/37/756991137.db2.gz ZILWAELDAMZRNT-ZETCQYMHSA-N 0 0 177.207 0.610 20 30 ACEDRN C#CCN(CC1CC1)C(=O)NC 159533309 757002251 /nfs/dbraw/zinc/00/22/51/757002251.db2.gz IJRHAYDUIFHBRK-UHFFFAOYSA-N 0 0 166.224 0.671 20 30 ACEDRN C#CCCCSc1n[nH]c(=O)n1C 161064736 757002727 /nfs/dbraw/zinc/00/27/27/757002727.db2.gz JWLFYPHLWSKHAG-UHFFFAOYSA-N 0 0 197.263 0.614 20 30 ACEDRN C#CCCCSc1nnc(N)n1C 161064583 757002829 /nfs/dbraw/zinc/00/28/29/757002829.db2.gz BVOQNYFAPAHDCL-UHFFFAOYSA-N 0 0 196.279 0.903 20 30 ACEDRN CC#CCCN(C)CC(=O)OCC 164970684 757009485 /nfs/dbraw/zinc/00/94/85/757009485.db2.gz UHGWXQOSCXNKQB-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#C[C@@H](C)Nc1c([N+](=O)[O-])ncn1C 164856856 757009873 /nfs/dbraw/zinc/00/98/73/757009873.db2.gz GWYRTKQLWVPRJR-ZCFIWIBFSA-N 0 0 194.194 0.762 20 30 ACEDRN C#C[C@H](C)Nc1ncc([N+](=O)[O-])cn1 164861506 757012690 /nfs/dbraw/zinc/01/26/90/757012690.db2.gz UZBQQXVOOAOPBI-LURJTMIESA-N 0 0 192.178 0.818 20 30 ACEDRN C#CCNC(=O)CCC(C)=O 170214841 757022794 /nfs/dbraw/zinc/02/27/94/757022794.db2.gz MUEKCMPRHIKFOK-UHFFFAOYSA-N 0 0 153.181 0.105 20 30 ACEDRN CCN(CC#N)C(=O)c1cncnc1 230874251 757035086 /nfs/dbraw/zinc/03/50/86/757035086.db2.gz OMDHSAHXJPAVES-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN C#C[C@H](CC)[NH2+]Cc1cnc[nH]1 229882361 757036456 /nfs/dbraw/zinc/03/64/56/757036456.db2.gz YBEJAYQJAKSHBP-MRVPVSSYSA-N 0 0 163.224 0.911 20 30 ACEDRN C[C@@]1(O)CCCN(C(=O)CC#N)CC1 230351728 757036989 /nfs/dbraw/zinc/03/69/89/757036989.db2.gz QHPFNXZFYSNKEA-SNVBAGLBSA-N 0 0 196.250 0.664 20 30 ACEDRN C[C@]1(O)CCCN(C(=O)CC#N)CC1 230351731 757037143 /nfs/dbraw/zinc/03/71/43/757037143.db2.gz QHPFNXZFYSNKEA-JTQLQIEISA-N 0 0 196.250 0.664 20 30 ACEDRN Cn1nc(C(=O)NO)c2ccccc21 231902068 757037736 /nfs/dbraw/zinc/03/77/36/757037736.db2.gz FQGWUXXESWVJTN-UHFFFAOYSA-N 0 0 191.190 0.692 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@H](O)[C@H](C)C1 253170997 757040762 /nfs/dbraw/zinc/04/07/62/757040762.db2.gz AABBMHZQBYNGJR-HLTSFMKQSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@H](O)[C@H](C)C1 253171004 757040884 /nfs/dbraw/zinc/04/08/84/757040884.db2.gz AABBMHZQBYNGJR-IWSPIJDZSA-N 0 0 196.250 0.375 20 30 ACEDRN Cc1nocc1C(=O)NCCC#N 259761478 757042243 /nfs/dbraw/zinc/04/22/43/757042243.db2.gz ZQEHPWMPZRDZJN-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NCCC#N)CCO1 259675565 757042293 /nfs/dbraw/zinc/04/22/93/757042293.db2.gz OYIILABGXQWPEE-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)c1ccncn1 259638825 757042567 /nfs/dbraw/zinc/04/25/67/757042567.db2.gz LGNISOWFEOEQEX-SSDOTTSWSA-N 0 0 190.206 0.461 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NCCC#N)CCO1 259675559 757042608 /nfs/dbraw/zinc/04/26/08/757042608.db2.gz OYIILABGXQWPEE-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@H]1CCCOC1 259765846 757042911 /nfs/dbraw/zinc/04/29/11/757042911.db2.gz AADDGZGOQMXXMS-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCNC(=O)c1ccncn1 259744528 757043156 /nfs/dbraw/zinc/04/31/56/757043156.db2.gz YAFXHRLVWDNBIS-UHFFFAOYSA-N 0 0 176.179 0.120 20 30 ACEDRN Cc1c[nH]nc1C(=O)NCCC#N 259742965 757043476 /nfs/dbraw/zinc/04/34/76/757043476.db2.gz XTWSAGDSSZBAHU-UHFFFAOYSA-N 0 0 178.195 0.362 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NCCC#N)CCO1 259675566 757043523 /nfs/dbraw/zinc/04/35/23/757043523.db2.gz OYIILABGXQWPEE-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCNC(=O)Cc1ccco1 259753826 757043710 /nfs/dbraw/zinc/04/37/10/757043710.db2.gz YTHUINLWMQROPQ-UHFFFAOYSA-N 0 0 178.191 0.852 20 30 ACEDRN N#Cc1cncc(Nc2cn[nH]c2)n1 259773722 757044007 /nfs/dbraw/zinc/04/40/07/757044007.db2.gz RPEOPMJTRCCRFK-UHFFFAOYSA-N 0 0 186.178 0.815 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@@H]1CCCOC1 259765857 757044162 /nfs/dbraw/zinc/04/41/62/757044162.db2.gz AADDGZGOQMXXMS-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)c1ccncn1 259638829 757044266 /nfs/dbraw/zinc/04/42/66/757044266.db2.gz LGNISOWFEOEQEX-ZETCQYMHSA-N 0 0 190.206 0.461 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NCCC#N)CCO1 259675563 757044367 /nfs/dbraw/zinc/04/43/67/757044367.db2.gz OYIILABGXQWPEE-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1cnc(CN(C)CC#N)cn1 259762400 757044436 /nfs/dbraw/zinc/04/44/36/757044436.db2.gz KYVJWVJFJQGRKA-UHFFFAOYSA-N 0 0 176.223 0.740 20 30 ACEDRN Cc1conc1C(=O)NCCC#N 259741640 757044817 /nfs/dbraw/zinc/04/48/17/757044817.db2.gz XPIMLCJMCLIJTR-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN Cc1nccc(C(=O)NCCC#N)n1 259557034 757045078 /nfs/dbraw/zinc/04/50/78/757045078.db2.gz BOKCLHIXNZNFRH-UHFFFAOYSA-N 0 0 190.206 0.429 20 30 ACEDRN CC(=O)N1CCC[C@H](NCC#N)C1 260032586 757045698 /nfs/dbraw/zinc/04/56/98/757045698.db2.gz KKOBZJZGGNKQRF-VIFPVBQESA-N 0 0 181.239 0.110 20 30 ACEDRN N#CCN[C@H]1CCN(C(=O)C2CC2)C1 260043158 757045784 /nfs/dbraw/zinc/04/57/84/757045784.db2.gz KWLOUJPSZZNOBH-VIFPVBQESA-N 0 0 193.250 0.110 20 30 ACEDRN CC(=O)N1CCC[C@H](N(C)CC#N)C1 260111570 757047210 /nfs/dbraw/zinc/04/72/10/757047210.db2.gz NSBBKDPKWKRKRT-JTQLQIEISA-N 0 0 195.266 0.453 20 30 ACEDRN CC(=O)N1CCC(N(C)CC#N)CC1 260036230 757048667 /nfs/dbraw/zinc/04/86/67/757048667.db2.gz KQRYJYVGOHOPPH-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN CC(=O)N1CCC[C@@H](N(C)CC#N)C1 260111581 757049371 /nfs/dbraw/zinc/04/93/71/757049371.db2.gz NSBBKDPKWKRKRT-SNVBAGLBSA-N 0 0 195.266 0.453 20 30 ACEDRN CC(C)C(=O)N1CC[C@H](NCC#N)C1 260156249 757049745 /nfs/dbraw/zinc/04/97/45/757049745.db2.gz PMZXSJUCBYYOFQ-VIFPVBQESA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N1CCC[C@@H](NCC#N)C1 260032584 757050346 /nfs/dbraw/zinc/05/03/46/757050346.db2.gz KKOBZJZGGNKQRF-SECBINFHSA-N 0 0 181.239 0.110 20 30 ACEDRN C#CCSCC(=O)NC1CC1 300759635 757052423 /nfs/dbraw/zinc/05/24/23/757052423.db2.gz LRSAIIXMKSPLIX-UHFFFAOYSA-N 0 0 169.249 0.631 20 30 ACEDRN CN(CCCO)c1ccnc(C#N)c1 300797444 757053529 /nfs/dbraw/zinc/05/35/29/757053529.db2.gz ILWQUXNDRJGRAA-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN C=C[C@@H](SC1COC1)C(=O)OC 300995366 757055221 /nfs/dbraw/zinc/05/52/21/757055221.db2.gz JWWZGGQBIDXJJR-SSDOTTSWSA-N 0 0 188.248 0.846 20 30 ACEDRN CC(C)[C@H](O)Cn1cnc(C#N)n1 300925169 757055251 /nfs/dbraw/zinc/05/52/51/757055251.db2.gz UYGIDWBUAOFWAX-SSDOTTSWSA-N 0 0 180.211 0.167 20 30 ACEDRN CC(C)[C@@H](O)Cn1cnc(C#N)n1 300925170 757055467 /nfs/dbraw/zinc/05/54/67/757055467.db2.gz UYGIDWBUAOFWAX-ZETCQYMHSA-N 0 0 180.211 0.167 20 30 ACEDRN C=C[C@H](SC1COC1)C(=O)OC 300995369 757055946 /nfs/dbraw/zinc/05/59/46/757055946.db2.gz JWWZGGQBIDXJJR-ZETCQYMHSA-N 0 0 188.248 0.846 20 30 ACEDRN C=C[C@H](N[C@H](CC)CO)C(=O)OC 301011543 757056771 /nfs/dbraw/zinc/05/67/71/757056771.db2.gz GHODWZKZHPTOSR-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C#CC(=O)N1CCC(C#N)CC1 306346890 757062051 /nfs/dbraw/zinc/06/20/51/757062051.db2.gz RNBKGBZREXRXLA-UHFFFAOYSA-N 0 0 162.192 0.382 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)N(CC)CC 769954603 674008565 /nfs/dbraw/zinc/00/85/65/674008565.db2.gz VNSQDYJGDGVLCE-JTQLQIEISA-N 0 0 196.294 0.808 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NCC(C)C 769960578 674008573 /nfs/dbraw/zinc/00/85/73/674008573.db2.gz DNJJRALYPFMABZ-JTQLQIEISA-N 0 0 196.294 0.712 20 30 ACEDRN C[S@](=O)c1ccc(C(=O)NO)cc1 306515033 757067473 /nfs/dbraw/zinc/06/74/73/757067473.db2.gz VKUMONXCHXFMQL-ZDUSSCGKSA-N 0 0 199.231 0.543 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NCC(C)C 769960582 674008584 /nfs/dbraw/zinc/00/85/84/674008584.db2.gz DNJJRALYPFMABZ-SNVBAGLBSA-N 0 0 196.294 0.712 20 30 ACEDRN C[S@@](=O)c1ccc(C(=O)NO)cc1 306515032 757067902 /nfs/dbraw/zinc/06/79/02/757067902.db2.gz VKUMONXCHXFMQL-CYBMUJFWSA-N 0 0 199.231 0.543 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cnsn1 306515729 757068015 /nfs/dbraw/zinc/06/80/15/757068015.db2.gz WRKNAHXLGFHMSJ-RXMQYKEDSA-N 0 0 196.235 0.428 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cnsn1 306515730 757068091 /nfs/dbraw/zinc/06/80/91/757068091.db2.gz WRKNAHXLGFHMSJ-YFKPBYRVSA-N 0 0 196.235 0.428 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)N(CC)CC 769954604 674008609 /nfs/dbraw/zinc/00/86/09/674008609.db2.gz VNSQDYJGDGVLCE-SNVBAGLBSA-N 0 0 196.294 0.808 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)N[C@H](C)CC 769960368 674008617 /nfs/dbraw/zinc/00/86/17/674008617.db2.gz BNEYOTIMBPYCOE-NXEZZACHSA-N 0 0 196.294 0.855 20 30 ACEDRN CC#CC(=O)N[C@H](CCC)CCO 716798147 674026236 /nfs/dbraw/zinc/02/62/36/674026236.db2.gz VLARULLIWAWOAK-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC(=O)N[C@@H](CCC)CCO 716798150 674026271 /nfs/dbraw/zinc/02/62/71/674026271.db2.gz VLARULLIWAWOAK-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CC(=O)N[C@H](CCC)CCO 716799355 674026324 /nfs/dbraw/zinc/02/63/24/674026324.db2.gz YTADNKPDDKWWBI-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1cc[nH]n1 306687647 757072335 /nfs/dbraw/zinc/07/23/35/757072335.db2.gz HYLBLMNKGZWGDM-LURJTMIESA-N 0 0 178.195 0.186 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1cc[nH]n1 306687648 757072918 /nfs/dbraw/zinc/07/29/18/757072918.db2.gz HYLBLMNKGZWGDM-ZCFIWIBFSA-N 0 0 178.195 0.186 20 30 ACEDRN C[C@H](NC(=O)CC#N)c1csnn1 306884221 757078346 /nfs/dbraw/zinc/07/83/46/757078346.db2.gz LQFDVPQKAKEBPR-YFKPBYRVSA-N 0 0 196.235 0.629 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1csnn1 306884220 757079225 /nfs/dbraw/zinc/07/92/25/757079225.db2.gz LQFDVPQKAKEBPR-RXMQYKEDSA-N 0 0 196.235 0.629 20 30 ACEDRN C[C@@H](c1nncn1C)N(C)CC#N 306971820 757082293 /nfs/dbraw/zinc/08/22/93/757082293.db2.gz VGLUCXUMTPZTPF-ZETCQYMHSA-N 0 0 179.227 0.331 20 30 ACEDRN C#CCOC(=O)C1=COCCO1 306969634 757083776 /nfs/dbraw/zinc/08/37/76/757083776.db2.gz SKBZHJCPQHLQER-UHFFFAOYSA-N 0 0 168.148 0.051 20 30 ACEDRN Cc1nnc([C@H](C)NC(=O)CC#N)[nH]1 307017069 757084018 /nfs/dbraw/zinc/08/40/18/757084018.db2.gz VQNBKNNDJJDTMT-YFKPBYRVSA-N 0 0 193.210 0.204 20 30 ACEDRN Cc1nnc([C@@H](C)NC(=O)CC#N)[nH]1 307017064 757084180 /nfs/dbraw/zinc/08/41/80/757084180.db2.gz VQNBKNNDJJDTMT-RXMQYKEDSA-N 0 0 193.210 0.204 20 30 ACEDRN C[C@H](c1nncn1C)N(C)CC#N 306971819 757084330 /nfs/dbraw/zinc/08/43/30/757084330.db2.gz VGLUCXUMTPZTPF-SSDOTTSWSA-N 0 0 179.227 0.331 20 30 ACEDRN C[C@H]1CC[C@H](CCC(=O)NO)O1 306989509 757085154 /nfs/dbraw/zinc/08/51/54/757085154.db2.gz HOFKNRHHBUAEIC-NKWVEPMBSA-N 0 0 173.212 0.840 20 30 ACEDRN N#Cc1cnn(Cc2cnsn2)c1 307165715 757086696 /nfs/dbraw/zinc/08/66/96/757086696.db2.gz MPHKRNVTOMZGRW-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN CCOCC(=O)N1CCC[C@H](C#N)C1 70663184 571727184 /nfs/dbraw/zinc/72/71/84/571727184.db2.gz YDOATRYUFXYPTP-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN COc1cc(C(=O)NO)ccn1 307412351 757090965 /nfs/dbraw/zinc/09/09/65/757090965.db2.gz QYBVTVVJXSRUCV-UHFFFAOYSA-N 0 0 168.152 0.209 20 30 ACEDRN C#CCCOC(=O)C1CC(=O)C1 308084548 757101895 /nfs/dbraw/zinc/10/18/95/757101895.db2.gz MONFBFBKUQKFFG-UHFFFAOYSA-N 0 0 166.176 0.532 20 30 ACEDRN C=CCNN=Cc1cn(C)cn1 308082189 757103074 /nfs/dbraw/zinc/10/30/74/757103074.db2.gz KIADXPVFEAYDRO-UHFFFAOYSA-N 0 0 164.212 0.530 20 30 ACEDRN C#CCCCCNC(=O)[C@@H](C)O 308074838 757104210 /nfs/dbraw/zinc/10/42/10/757104210.db2.gz CJDYZNBASIZJEO-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN CN(CC#N)C(=O)CSCC#N 308151519 757104249 /nfs/dbraw/zinc/10/42/49/757104249.db2.gz MZAVQCSRZAZHHY-UHFFFAOYSA-N 0 0 183.236 0.225 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](C)C(C)=O 308094415 757104495 /nfs/dbraw/zinc/10/44/95/757104495.db2.gz WZMUWTGBGCPFOE-NKWVEPMBSA-N 0 0 172.180 0.054 20 30 ACEDRN NC(CCO)=NOCCC1CC1 308077495 757104539 /nfs/dbraw/zinc/10/45/39/757104539.db2.gz GOVYONRVJMIUSK-UHFFFAOYSA-N 0 0 172.228 0.458 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[Si](C)(C)C 308084093 757104659 /nfs/dbraw/zinc/10/46/59/757104659.db2.gz LXVVEQQKCABVCU-SSDOTTSWSA-N 0 0 188.299 0.954 20 30 ACEDRN C=CCNC(=O)C(C)(C)OC(C)=O 308169116 757104942 /nfs/dbraw/zinc/10/49/42/757104942.db2.gz YTSIHOBACAFDRN-UHFFFAOYSA-N 0 0 185.223 0.630 20 30 ACEDRN CO[C@@H](C)C(C)=NN[C@@H](C)CO 308169050 757106376 /nfs/dbraw/zinc/10/63/76/757106376.db2.gz VVWFNXAYXAUUMG-XPUUQOCRSA-N 0 0 174.244 0.368 20 30 ACEDRN Cn1cnc(C=NNC2CC2)c1 308092174 757106014 /nfs/dbraw/zinc/10/60/14/757106014.db2.gz USMWJKUCEYAYMA-UHFFFAOYSA-N 0 0 164.212 0.506 20 30 ACEDRN C=CCCC(=O)NCC[S@@](C)=O 308169211 757106265 /nfs/dbraw/zinc/10/62/65/757106265.db2.gz VZXTVTKBDSWFIA-GFCCVEGCSA-N 0 0 189.280 0.447 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCCCC#N 308171488 757106745 /nfs/dbraw/zinc/10/67/45/757106745.db2.gz ZRELGQKHSNKKAN-QMMMGPOBSA-N 0 0 179.223 0.956 20 30 ACEDRN NC(=NOCCO)c1ccsc1 308089448 757106761 /nfs/dbraw/zinc/10/67/61/757106761.db2.gz RVLUGNUETHTPJS-UHFFFAOYSA-N 0 0 186.236 0.377 20 30 ACEDRN C#CCOC(=O)Cc1cncs1 308082056 757106914 /nfs/dbraw/zinc/10/69/14/757106914.db2.gz KEBDOXMUGOUBMN-UHFFFAOYSA-N 0 0 181.216 0.862 20 30 ACEDRN CO[C@@H](C)C(C)=NN[C@H](C)CO 308169044 757106941 /nfs/dbraw/zinc/10/69/41/757106941.db2.gz VVWFNXAYXAUUMG-SVRRBLITSA-N 0 0 174.244 0.368 20 30 ACEDRN C#CCNC(=O)NCC(C)(C)OC 308276085 757108700 /nfs/dbraw/zinc/10/87/00/757108700.db2.gz VRVYPURRWAAWIL-UHFFFAOYSA-N 0 0 184.239 0.344 20 30 ACEDRN C=CCOC(=O)[C@H](C)NC(=O)OC 308276140 757108741 /nfs/dbraw/zinc/10/87/41/757108741.db2.gz VTJAIZLFFSEZKI-LURJTMIESA-N 0 0 187.195 0.460 20 30 ACEDRN C=CCOC(=O)C1(C(=O)OC)CC1 308275655 757108787 /nfs/dbraw/zinc/10/87/87/757108787.db2.gz VKIWXBQYJLFYGW-UHFFFAOYSA-N 0 0 184.191 0.669 20 30 ACEDRN C#CCCCC(=O)N1CC(C)(O)C1 308333688 757109566 /nfs/dbraw/zinc/10/95/66/757109566.db2.gz MJEANMRIOCUCDH-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN Cc1ccc(C=NN[C@@H](C)CO)o1 308333649 757109691 /nfs/dbraw/zinc/10/96/91/757109691.db2.gz MGYJIADHRRJIEE-ZETCQYMHSA-N 0 0 182.223 0.892 20 30 ACEDRN Cc1ccc(C=NN[C@H](C)CO)o1 308333648 757109821 /nfs/dbraw/zinc/10/98/21/757109821.db2.gz MGYJIADHRRJIEE-SSDOTTSWSA-N 0 0 182.223 0.892 20 30 ACEDRN C#CCN(C)C(=O)Cc1cncs1 308493594 757110576 /nfs/dbraw/zinc/11/05/76/757110576.db2.gz SJHYVXAYLVESQO-UHFFFAOYSA-N 0 0 194.259 0.777 20 30 ACEDRN C#C[C@H]([NH2+][C@@H](C)C(=O)[O-])C(C)C 300770872 571910726 /nfs/dbraw/zinc/91/07/26/571910726.db2.gz QHAFVONRYGTLJZ-YUMQZZPRSA-N 0 0 169.224 0.707 20 30 ACEDRN Cc1noc(C2(C#N)CCOCC2)n1 349769646 757125535 /nfs/dbraw/zinc/12/55/35/757125535.db2.gz IMSQQSYJQDBWSG-UHFFFAOYSA-N 0 0 193.206 0.950 20 30 ACEDRN CC(=NNCCO)C1CCOCC1 382196854 757129007 /nfs/dbraw/zinc/12/90/07/757129007.db2.gz DCTFHBZUCQSUGS-UHFFFAOYSA-N 0 0 186.255 0.371 20 30 ACEDRN C#CCOCCNc1nccnc1C 388819419 757130604 /nfs/dbraw/zinc/13/06/04/757130604.db2.gz IJSSPSUTAUTIGB-UHFFFAOYSA-N 0 0 191.234 0.269 20 30 ACEDRN CCN(CC#N)CC[S@](C)=O 400567708 757131535 /nfs/dbraw/zinc/13/15/35/757131535.db2.gz OMZJSLQXYZCDEM-NSHDSACASA-N 0 0 174.269 0.210 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1nnc[nH]1 400838126 757131810 /nfs/dbraw/zinc/13/18/10/757131810.db2.gz VCYRFOWWURAJII-YFKPBYRVSA-N 0 0 182.183 0.041 20 30 ACEDRN C=C[C@@H](C)ONC(=O)CCCCO 400839803 757132945 /nfs/dbraw/zinc/13/29/45/757132945.db2.gz VZXLOVIFKVBEPB-MRVPVSSYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=C(C)CONC(=O)NC1CC1 400831016 757134027 /nfs/dbraw/zinc/13/40/27/757134027.db2.gz GNZZABTUERHGSM-UHFFFAOYSA-N 0 0 170.212 0.956 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cn[nH]n1 400824480 757134284 /nfs/dbraw/zinc/13/42/84/757134284.db2.gz JPEINUNKXQMDEX-RXMQYKEDSA-N 0 0 182.183 0.041 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NC1CC1 400846731 757134571 /nfs/dbraw/zinc/13/45/71/757134571.db2.gz LWCXZLVDFGKWNZ-ZCFIWIBFSA-N 0 0 170.212 0.954 20 30 ACEDRN C=C[C@H](C)ONC(=O)NC1CC1 400846728 757135365 /nfs/dbraw/zinc/13/53/65/757135365.db2.gz LWCXZLVDFGKWNZ-LURJTMIESA-N 0 0 170.212 0.954 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1c[nH]nc1C 400823876 757135774 /nfs/dbraw/zinc/13/57/74/757135774.db2.gz ISCNPWNTQZDVKE-ZCFIWIBFSA-N 0 0 195.222 0.954 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cn[nH]c1 400830385 757136516 /nfs/dbraw/zinc/13/65/16/757136516.db2.gz OTKLSWVPDWGSHW-LURJTMIESA-N 0 0 181.195 0.646 20 30 ACEDRN C=C(C)CONC(=O)CCCCO 400818554 757138045 /nfs/dbraw/zinc/13/80/45/757138045.db2.gz CDPJAALLDJXQSI-UHFFFAOYSA-N 0 0 187.239 0.773 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cn[nH]n1 400824481 757138553 /nfs/dbraw/zinc/13/85/53/757138553.db2.gz JPEINUNKXQMDEX-YFKPBYRVSA-N 0 0 182.183 0.041 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cn[nH]c1 400830387 757139338 /nfs/dbraw/zinc/13/93/38/757139338.db2.gz OTKLSWVPDWGSHW-ZCFIWIBFSA-N 0 0 181.195 0.646 20 30 ACEDRN C=C[C@H](C)ONC(=O)CCCCO 400839805 757140058 /nfs/dbraw/zinc/14/00/58/757140058.db2.gz VZXLOVIFKVBEPB-QMMMGPOBSA-N 0 0 187.239 0.771 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1c[nH]nc1C 400823874 757140201 /nfs/dbraw/zinc/14/02/01/757140201.db2.gz ISCNPWNTQZDVKE-LURJTMIESA-N 0 0 195.222 0.954 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1nnc[nH]1 400838123 757140911 /nfs/dbraw/zinc/14/09/11/757140911.db2.gz VCYRFOWWURAJII-RXMQYKEDSA-N 0 0 182.183 0.041 20 30 ACEDRN CCN(CC#N)CC[S@@](C)=O 400567707 757141087 /nfs/dbraw/zinc/14/10/87/757141087.db2.gz OMZJSLQXYZCDEM-LLVKDONJSA-N 0 0 174.269 0.210 20 30 ACEDRN C=C(C)CONC(=O)c1c[nH]nc1C 400900338 757143839 /nfs/dbraw/zinc/14/38/39/757143839.db2.gz MDXFHUPLAUFBAG-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C#C[C@H](C)NC(=O)CC[C@H]1CCOC1 401232846 757144284 /nfs/dbraw/zinc/14/42/84/757144284.db2.gz CPBRQNSQPSCHAK-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)CONC(=O)c1nnc[nH]1 400917565 757144469 /nfs/dbraw/zinc/14/44/69/757144469.db2.gz UFPVFODZXSPWBS-UHFFFAOYSA-N 0 0 182.183 0.042 20 30 ACEDRN C#C[C@H](CC)NC(=O)C[C@H]1CCOC1 401239758 757144892 /nfs/dbraw/zinc/14/48/92/757144892.db2.gz HRJBVBNSPRUPRE-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)N1CCC(CCCO)CC1 401159379 757145108 /nfs/dbraw/zinc/14/51/08/757145108.db2.gz SGFKCAUFSNLBLU-UHFFFAOYSA-N 0 0 195.262 0.631 20 30 ACEDRN C=C(C)CONC(=O)c1cn[nH]c1 400894520 757145188 /nfs/dbraw/zinc/14/51/88/757145188.db2.gz IXAYCLQXIMPOAR-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC[C@@H]1CCOC1 401232845 757145796 /nfs/dbraw/zinc/14/57/96/757145796.db2.gz CPBRQNSQPSCHAK-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)C[C@@H]1CCOC1 401239763 757146126 /nfs/dbraw/zinc/14/61/26/757146126.db2.gz HRJBVBNSPRUPRE-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCn1nc(CC)n(CC)c1=O 401234627 757146165 /nfs/dbraw/zinc/14/61/65/757146165.db2.gz QCEBWUJSLMJDKC-UHFFFAOYSA-N 0 0 193.250 0.650 20 30 ACEDRN N#Cc1cncc(SC2COC2)n1 401234650 757146210 /nfs/dbraw/zinc/14/62/10/757146210.db2.gz QEZWXMLEMSYBDQ-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC[C@H]1CCOC1 401232848 757146432 /nfs/dbraw/zinc/14/64/32/757146432.db2.gz CPBRQNSQPSCHAK-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCONC(=O)CC1(COC)CC1 401464295 757156011 /nfs/dbraw/zinc/15/60/11/757156011.db2.gz WJUMNSQGMLGIDK-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN C=C[C@@H](C)ONC(=O)CCC(C)=O 400950959 757146952 /nfs/dbraw/zinc/14/69/52/757146952.db2.gz XORPLUKVMGGTKZ-MRVPVSSYSA-N 0 0 185.223 0.978 20 30 ACEDRN COC1CN(c2cncc(C#N)n2)C1 401202020 757147034 /nfs/dbraw/zinc/14/70/34/757147034.db2.gz PDSLBQRVLIRLNB-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C[C@@H]1CCOC1 401239761 757147876 /nfs/dbraw/zinc/14/78/76/757147876.db2.gz HRJBVBNSPRUPRE-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C[C@H]1CCOC1 401239766 757148783 /nfs/dbraw/zinc/14/87/83/757148783.db2.gz HRJBVBNSPRUPRE-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)CC[C@@H]1CCOC1 401232847 757149000 /nfs/dbraw/zinc/14/90/00/757149000.db2.gz CPBRQNSQPSCHAK-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)CONC(=O)CCC(C)=O 400930623 757149285 /nfs/dbraw/zinc/14/92/85/757149285.db2.gz NWLGHVPWTAONFQ-UHFFFAOYSA-N 0 0 185.223 0.980 20 30 ACEDRN C=C(C)CONC(=O)c1cn[nH]n1 400901510 757149324 /nfs/dbraw/zinc/14/93/24/757149324.db2.gz MYFANCPDNCGRFI-UHFFFAOYSA-N 0 0 182.183 0.042 20 30 ACEDRN C=C[C@H](C)ONC(=O)CCC(C)=O 400950960 757149824 /nfs/dbraw/zinc/14/98/24/757149824.db2.gz XORPLUKVMGGTKZ-QMMMGPOBSA-N 0 0 185.223 0.978 20 30 ACEDRN C=CCn1cc(C(C)(C)O)nn1 401914839 757151874 /nfs/dbraw/zinc/15/18/74/757151874.db2.gz WCTUVCPGXBHSKS-UHFFFAOYSA-N 0 0 167.212 0.692 20 30 ACEDRN C=CCn1cc([C@@H](O)CC)nn1 401877513 757152120 /nfs/dbraw/zinc/15/21/20/757152120.db2.gz KXTFTACHXGBLLM-QMMMGPOBSA-N 0 0 167.212 0.908 20 30 ACEDRN C#CCNC(=O)CC1(COC)CC1 401453979 757152375 /nfs/dbraw/zinc/15/23/75/757152375.db2.gz QJVFSLHFGZKEHZ-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CC(=O)N1CCC(C)(CO)CC1 401664772 757153348 /nfs/dbraw/zinc/15/33/48/757153348.db2.gz GQXQNCPHQKTBKA-UHFFFAOYSA-N 0 0 195.262 0.631 20 30 ACEDRN C#CCCNC(=O)c1conc1C 402490050 757155248 /nfs/dbraw/zinc/15/52/48/757155248.db2.gz AQYPZPDYWWOJFY-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN C#CCN(C)C(=O)CC1(COC)CC1 401446115 757159123 /nfs/dbraw/zinc/15/91/23/757159123.db2.gz NITDHQNMBDOTQP-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C=CCn1cc([C@H](O)CC)nn1 401877512 757159420 /nfs/dbraw/zinc/15/94/20/757159420.db2.gz KXTFTACHXGBLLM-MRVPVSSYSA-N 0 0 167.212 0.908 20 30 ACEDRN C#CCCNC(=O)CC1(COC)CC1 401426617 757159885 /nfs/dbraw/zinc/15/98/85/757159885.db2.gz GQQROGWJEJDFJL-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCNC(=O)Cn1cc(CC)cn1 402013931 757160314 /nfs/dbraw/zinc/16/03/14/757160314.db2.gz NLAADNPTURVNKN-UHFFFAOYSA-N 0 0 191.234 0.195 20 30 ACEDRN C#CCN(C)C(=O)c1conc1C 402513509 757166304 /nfs/dbraw/zinc/16/63/04/757166304.db2.gz UASHTYLFWBPJAX-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN C#CCONC(=O)c1conc1C 402513932 757167656 /nfs/dbraw/zinc/16/76/56/757167656.db2.gz UHDLTMGXMNGDQA-UHFFFAOYSA-N 0 0 180.163 0.278 20 30 ACEDRN C=CCOC[C@@H]([NH2+]C(C)C)C(=O)[O-] 403613280 757182315 /nfs/dbraw/zinc/18/23/15/757182315.db2.gz ZMYQKNKZGLCNHF-MRVPVSSYSA-N 0 0 187.239 0.640 20 30 ACEDRN C=CCOC[C@H]([NH2+]C(C)C)C(=O)[O-] 403613282 757183439 /nfs/dbraw/zinc/18/34/39/757183439.db2.gz ZMYQKNKZGLCNHF-QMMMGPOBSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@@H](C)NCc1cn(CC)nn1 404506737 757185917 /nfs/dbraw/zinc/18/59/17/757185917.db2.gz MLWCRUJKMXSQMR-MRVPVSSYSA-N 0 0 180.255 0.962 20 30 ACEDRN CCn1cc(CN[C@@H](C)CC#N)nn1 404487800 757186015 /nfs/dbraw/zinc/18/60/15/757186015.db2.gz DPWAILNQYXPJNC-QMMMGPOBSA-N 0 0 193.254 0.690 20 30 ACEDRN CCn1cc(CNCCCC#N)nn1 404519428 757186134 /nfs/dbraw/zinc/18/61/34/757186134.db2.gz ZFVLGVJGMMZABW-UHFFFAOYSA-N 0 0 193.254 0.691 20 30 ACEDRN C=C(C)CNCc1cn(CC)nn1 404488892 757187076 /nfs/dbraw/zinc/18/70/76/757187076.db2.gz FPROQYFUZRDNJO-UHFFFAOYSA-N 0 0 180.255 0.964 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccns1 404440282 757187101 /nfs/dbraw/zinc/18/71/01/757187101.db2.gz JPGIJCADSKHPNM-LURJTMIESA-N 0 0 195.247 0.919 20 30 ACEDRN C#C[C@@H](C)NCc1cn(CC)nn1 404506734 757188407 /nfs/dbraw/zinc/18/84/07/757188407.db2.gz MLWAZWZOBCWKRU-MRVPVSSYSA-N 0 0 178.239 0.409 20 30 ACEDRN C=C[C@H](C)NCc1cn(CC)nn1 404506739 757188724 /nfs/dbraw/zinc/18/87/24/757188724.db2.gz MLWCRUJKMXSQMR-QMMMGPOBSA-N 0 0 180.255 0.962 20 30 ACEDRN COCCC(=O)NCC1(CC#N)CC1 404111389 757189131 /nfs/dbraw/zinc/18/91/31/757189131.db2.gz JTDQGVZRTDSXGV-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C#C[C@@H](CC)NCc1cn(CC)nn1 404513971 757190495 /nfs/dbraw/zinc/19/04/95/757190495.db2.gz TVALAZMOAPHHSF-VIFPVBQESA-N 0 0 192.266 0.799 20 30 ACEDRN CCn1cc(CNC[C@H](C)C#N)nn1 404512315 757190941 /nfs/dbraw/zinc/19/09/41/757190941.db2.gz ROLFFGQQBCGPMU-MRVPVSSYSA-N 0 0 193.254 0.547 20 30 ACEDRN C#C[C@H](CC)NCc1cn(CC)nn1 404513968 757191687 /nfs/dbraw/zinc/19/16/87/757191687.db2.gz TVALAZMOAPHHSF-SECBINFHSA-N 0 0 192.266 0.799 20 30 ACEDRN CCn1cc(CNC[C@@H](C)C#N)nn1 404512320 757192043 /nfs/dbraw/zinc/19/20/43/757192043.db2.gz ROLFFGQQBCGPMU-QMMMGPOBSA-N 0 0 193.254 0.547 20 30 ACEDRN C=CCNCc1cn(CC)nn1 404506239 757192327 /nfs/dbraw/zinc/19/23/27/757192327.db2.gz MLTUMHRGDQNQEY-UHFFFAOYSA-N 0 0 166.228 0.574 20 30 ACEDRN C#C[C@H](C)NCc1cn(CC)nn1 404506736 757192604 /nfs/dbraw/zinc/19/26/04/757192604.db2.gz MLWAZWZOBCWKRU-QMMMGPOBSA-N 0 0 178.239 0.409 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccns1 404440284 757193078 /nfs/dbraw/zinc/19/30/78/757193078.db2.gz JPGIJCADSKHPNM-ZCFIWIBFSA-N 0 0 195.247 0.919 20 30 ACEDRN N#CCC(=O)NCc1ccns1 404432979 757193291 /nfs/dbraw/zinc/19/32/91/757193291.db2.gz CEVMSBIXEVTRKC-UHFFFAOYSA-N 0 0 181.220 0.673 20 30 ACEDRN CCn1cc(CN[C@H](C)CC#N)nn1 404487799 757196564 /nfs/dbraw/zinc/19/65/64/757196564.db2.gz DPWAILNQYXPJNC-MRVPVSSYSA-N 0 0 193.254 0.690 20 30 ACEDRN C=CCn1cc(C(=O)NC)ccc1=O 586551551 757258030 /nfs/dbraw/zinc/25/80/30/757258030.db2.gz IQGHWIMCWZLESZ-UHFFFAOYSA-N 0 0 192.218 0.394 20 30 ACEDRN C=C1CN(C(=O)C(C)(C)O)C1 642832350 757262684 /nfs/dbraw/zinc/26/26/84/757262684.db2.gz UMJCMLQWHZPQNQ-UHFFFAOYSA-N 0 0 155.197 0.156 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cncnc1 234039053 572055601 /nfs/dbraw/zinc/05/56/01/572055601.db2.gz VQSGVRXXOIOTFO-SECBINFHSA-N 0 0 189.218 0.618 20 30 ACEDRN C=CC[NH2+][C@@H](C(=O)[O-])C1CC1 51960799 957509271 /nfs/dbraw/zinc/50/92/71/957509271.db2.gz FEPRQVMJUYHBNK-SSDOTTSWSA-N 0 0 155.197 0.625 20 30 ACEDRN CN(CC#N)CCCN1CCOC1=O 685971865 757295623 /nfs/dbraw/zinc/29/56/23/757295623.db2.gz XFAWNEJENZKOKI-UHFFFAOYSA-N 0 0 197.238 0.284 20 30 ACEDRN C#CCCN(C)Cc1ncc[nH]1 685967816 757296361 /nfs/dbraw/zinc/29/63/61/757296361.db2.gz PFWLZGNNKRUYNT-UHFFFAOYSA-N 0 0 163.224 0.865 20 30 ACEDRN N#CCN(C[C@H]1COCCO1)C1CC1 685972966 757298394 /nfs/dbraw/zinc/29/83/94/757298394.db2.gz MWJUGIQRFHCKHE-JTQLQIEISA-N 0 0 196.250 0.390 20 30 ACEDRN C#CCCN(CC#N)C1CC1 685967176 757298555 /nfs/dbraw/zinc/29/85/55/757298555.db2.gz QQOGOYDEQWKLOT-UHFFFAOYSA-N 0 0 148.209 0.998 20 30 ACEDRN N#CCN(C[C@@H]1COCCO1)C1CC1 685972967 757300737 /nfs/dbraw/zinc/30/07/37/757300737.db2.gz MWJUGIQRFHCKHE-SNVBAGLBSA-N 0 0 196.250 0.390 20 30 ACEDRN C#CC(=O)NC[C@@H]1C[C@@H](C)O[C@@H]1C 686394305 757302203 /nfs/dbraw/zinc/30/22/03/757302203.db2.gz SXQOCHSUVWDHMS-HLTSFMKQSA-N 0 0 181.235 0.549 20 30 ACEDRN CCN(CCC#N)CCC1OCCO1 686605149 757303497 /nfs/dbraw/zinc/30/34/97/757303497.db2.gz YHJOBKKCEYIDFZ-UHFFFAOYSA-N 0 0 198.266 0.985 20 30 ACEDRN C#CC(=O)NC[C@@H]1C[C@@H](C)O[C@H]1C 686394306 757304005 /nfs/dbraw/zinc/30/40/05/757304005.db2.gz SXQOCHSUVWDHMS-VGMNWLOBSA-N 0 0 181.235 0.549 20 30 ACEDRN C[C@H](C#N)CN(C)CCC1OCCO1 686603892 757304804 /nfs/dbraw/zinc/30/48/04/757304804.db2.gz IMJFZCMTGLUEIB-SECBINFHSA-N 0 0 198.266 0.841 20 30 ACEDRN C[C@@H](CC#N)N(C)CCC1OCCO1 686603881 757305176 /nfs/dbraw/zinc/30/51/76/757305176.db2.gz HYRVEAIKXLAOEC-VIFPVBQESA-N 0 0 198.266 0.983 20 30 ACEDRN C#CC(=O)NC[C@@H]1C[C@H](C)O[C@H]1C 686394304 757306148 /nfs/dbraw/zinc/30/61/48/757306148.db2.gz SXQOCHSUVWDHMS-CIUDSAMLSA-N 0 0 181.235 0.549 20 30 ACEDRN C[C@H](CC#N)N(C)CCC1OCCO1 686603880 757307268 /nfs/dbraw/zinc/30/72/68/757307268.db2.gz HYRVEAIKXLAOEC-SECBINFHSA-N 0 0 198.266 0.983 20 30 ACEDRN C[C@@H](C#N)CN(C)CCC1OCCO1 686603907 757307569 /nfs/dbraw/zinc/30/75/69/757307569.db2.gz IMJFZCMTGLUEIB-VIFPVBQESA-N 0 0 198.266 0.841 20 30 ACEDRN C#CC(=O)NC[C@@H]1C[C@H](C)O[C@@H]1C 686394307 757307936 /nfs/dbraw/zinc/30/79/36/757307936.db2.gz SXQOCHSUVWDHMS-YIZRAAEISA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@]1(C)CCOC1 687331857 757310913 /nfs/dbraw/zinc/31/09/13/757310913.db2.gz QTAMAIWTMCOFCF-ONGXEEELSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCCNC(=O)[C@@]1(C)CCOC1 687332229 757311534 /nfs/dbraw/zinc/31/15/34/757311534.db2.gz XZJOYPWTFIVCPV-NSHDSACASA-N 0 0 195.262 0.943 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@]1(C)CCOC1 687331853 757311584 /nfs/dbraw/zinc/31/15/84/757311584.db2.gz QTAMAIWTMCOFCF-GXSJLCMTSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)COC(C)(C)CC 686889571 757311605 /nfs/dbraw/zinc/31/16/05/757311605.db2.gz IIQZOWDIZIFOEW-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCNC(=O)COCC1CCCC1 686905971 757312815 /nfs/dbraw/zinc/31/28/15/757312815.db2.gz MGRVHGCCEGSVKB-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@]1(C)CCOC1 687331854 757312852 /nfs/dbraw/zinc/31/28/52/757312852.db2.gz QTAMAIWTMCOFCF-KOLCDFICSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(CC)C(=O)[C@@]1(C)CCOC1 687332146 757314309 /nfs/dbraw/zinc/31/43/09/757314309.db2.gz VTPWUBDASQTXLF-NSHDSACASA-N 0 0 195.262 0.895 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@]1(C)CCOC1 687331855 757315065 /nfs/dbraw/zinc/31/50/65/757315065.db2.gz QTAMAIWTMCOFCF-MWLCHTKSSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(CC)C(=O)[C@]1(C)CCOC1 687332145 757315894 /nfs/dbraw/zinc/31/58/94/757315894.db2.gz VTPWUBDASQTXLF-LLVKDONJSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCCCNC(=O)[C@]1(C)CCOC1 687332228 757316593 /nfs/dbraw/zinc/31/65/93/757316593.db2.gz XZJOYPWTFIVCPV-LLVKDONJSA-N 0 0 195.262 0.943 20 30 ACEDRN Cc1nonc1CN(CC#N)C1CC1 687802837 757317173 /nfs/dbraw/zinc/31/71/73/757317173.db2.gz ZFGSHBQLMLEIMC-UHFFFAOYSA-N 0 0 192.222 0.866 20 30 ACEDRN C[C@@H](CC#N)N(C)C[C@@H]1COCCO1 687715692 757317413 /nfs/dbraw/zinc/31/74/13/757317413.db2.gz RUACZZGBUABCFL-VHSXEESVSA-N 0 0 198.266 0.636 20 30 ACEDRN C[C@@H](CC#N)N(C)C[C@H]1COCCO1 687715688 757318671 /nfs/dbraw/zinc/31/86/71/757318671.db2.gz RUACZZGBUABCFL-UWVGGRQHSA-N 0 0 198.266 0.636 20 30 ACEDRN N#CCCC[NH2+][C@@H](C(=O)[O-])C1CC1 54523480 957537113 /nfs/dbraw/zinc/53/71/13/957537113.db2.gz UTKMNROGTWIWAU-MRVPVSSYSA-N 0 0 182.223 0.743 20 30 ACEDRN N#CCCC[NH2+][C@H](C(=O)[O-])C1CC1 54523479 957537509 /nfs/dbraw/zinc/53/75/09/957537509.db2.gz UTKMNROGTWIWAU-QMMMGPOBSA-N 0 0 182.223 0.743 20 30 ACEDRN C[C@H](CC#N)N(C)C[C@@H]1COCCO1 687715687 757320179 /nfs/dbraw/zinc/32/01/79/757320179.db2.gz RUACZZGBUABCFL-NXEZZACHSA-N 0 0 198.266 0.636 20 30 ACEDRN C[C@H](CC#N)N(C)C[C@H]1COCCO1 687715693 757321209 /nfs/dbraw/zinc/32/12/09/757321209.db2.gz RUACZZGBUABCFL-ZJUUUORDSA-N 0 0 198.266 0.636 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@H](C)OC 688007233 757324794 /nfs/dbraw/zinc/32/47/94/757324794.db2.gz IPCWMVOGWNHXDV-JTQLQIEISA-N 0 0 193.246 0.506 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@@H](C)OC 688007234 757325216 /nfs/dbraw/zinc/32/52/16/757325216.db2.gz IPCWMVOGWNHXDV-SNVBAGLBSA-N 0 0 193.246 0.506 20 30 ACEDRN C#CCN(CC#CC)C(=O)COCC 688009632 757326730 /nfs/dbraw/zinc/32/67/30/757326730.db2.gz RFEGVXNAKOSCQJ-UHFFFAOYSA-N 0 0 193.246 0.508 20 30 ACEDRN C#CCOCCN(C)CC(=O)OCC 688047404 757331094 /nfs/dbraw/zinc/33/10/94/757331094.db2.gz INTZDDULLQSSFB-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN C#CCOCCN(C)[C@H](C)C(=O)OC 688048267 757331320 /nfs/dbraw/zinc/33/13/20/757331320.db2.gz RNWCZKFUPFWWBY-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN C#CCOCCN(C)[C@@H](C)C(=O)OC 688048269 757333249 /nfs/dbraw/zinc/33/32/49/757333249.db2.gz RNWCZKFUPFWWBY-VIFPVBQESA-N 0 0 199.250 0.130 20 30 ACEDRN C=C1CN(C(=O)C(OC)OC)C1 688665409 757334030 /nfs/dbraw/zinc/33/40/30/757334030.db2.gz UQKHVXIVBPVQOF-UHFFFAOYSA-N 0 0 171.196 0.004 20 30 ACEDRN C#CC(=O)NOCC1CCC1 688540820 757334108 /nfs/dbraw/zinc/33/41/08/757334108.db2.gz OOLKGWQGDXBLRN-UHFFFAOYSA-N 0 0 153.181 0.468 20 30 ACEDRN C#CCN(CC#CC)CCC(=O)OC 688543898 757334837 /nfs/dbraw/zinc/33/48/37/757334837.db2.gz RJQADQMZQFPBTJ-UHFFFAOYSA-N 0 0 193.246 0.508 20 30 ACEDRN C#CCN(CC#CC)CC(=O)OCC 688542799 757335358 /nfs/dbraw/zinc/33/53/58/757335358.db2.gz KJGBGAVWVQZSGD-UHFFFAOYSA-N 0 0 193.246 0.508 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C#N)CC)C1 688698430 757336252 /nfs/dbraw/zinc/33/62/52/757336252.db2.gz LNHVEYMFNWHAFO-MRVPVSSYSA-N 0 0 164.208 0.935 20 30 ACEDRN C#C[C@H](NCc1ncnn1C)C(C)C 300950870 572129002 /nfs/dbraw/zinc/12/90/02/572129002.db2.gz PRFGDUDAZZQPBR-VIFPVBQESA-N 0 0 192.266 0.563 20 30 ACEDRN C=C1CN(C(=O)[C@H](C#N)CC)C1 688698432 757337420 /nfs/dbraw/zinc/33/74/20/757337420.db2.gz LNHVEYMFNWHAFO-QMMMGPOBSA-N 0 0 164.208 0.935 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)OC)C1 689035316 757341140 /nfs/dbraw/zinc/34/11/40/757341140.db2.gz YYYNPFURNXDXDA-ZETCQYMHSA-N 0 0 155.197 0.420 20 30 ACEDRN CC#CC(=O)N(C)C[C@H]1CCC[C@@H]1O 689210223 757341378 /nfs/dbraw/zinc/34/13/78/757341378.db2.gz FJUSINSLSOBBAX-ZJUUUORDSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C(=O)NC)C(C)C 688888597 757341412 /nfs/dbraw/zinc/34/14/12/757341412.db2.gz LVTKQQBOXPVDND-UHFFFAOYSA-N 0 0 154.213 0.669 20 30 ACEDRN C#CCCN(C)Cc1cn(C)nn1 689183836 757341427 /nfs/dbraw/zinc/34/14/27/757341427.db2.gz JEHFVBQIEABKKS-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C#CCNC(=O)CN(CC#C)C(C)C 688806692 757342007 /nfs/dbraw/zinc/34/20/07/757342007.db2.gz YJLUKTNGBUGKOA-UHFFFAOYSA-N 0 0 192.262 0.079 20 30 ACEDRN C#CCN(C(=O)c1nc[nH]n1)C(C)C 688867256 757342260 /nfs/dbraw/zinc/34/22/60/757342260.db2.gz IHBXBZKEXUFXIN-UHFFFAOYSA-N 0 0 192.222 0.289 20 30 ACEDRN C=C1CN(C(=O)COCC)C1 689035159 757342370 /nfs/dbraw/zinc/34/23/70/757342370.db2.gz XTZBBOQESSZNRN-UHFFFAOYSA-N 0 0 155.197 0.421 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)OC)C1 689035315 757342767 /nfs/dbraw/zinc/34/27/67/757342767.db2.gz YYYNPFURNXDXDA-SSDOTTSWSA-N 0 0 155.197 0.420 20 30 ACEDRN C#CCN(C(=O)c1cn[nH]c1)C(C)C 688828217 757342869 /nfs/dbraw/zinc/34/28/69/757342869.db2.gz SIOOKERIMJYIDQ-UHFFFAOYSA-N 0 0 191.234 0.894 20 30 ACEDRN C#CCNC(=O)CN1CCC(F)CC1 689382305 757342999 /nfs/dbraw/zinc/34/29/99/757342999.db2.gz ZSVJBGCKKXXSCR-UHFFFAOYSA-N 0 0 198.241 0.170 20 30 ACEDRN CC#CC(=O)N(C)C[C@H]1CCC[C@H]1O 689210218 757343095 /nfs/dbraw/zinc/34/30/95/757343095.db2.gz FJUSINSLSOBBAX-NXEZZACHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCNC(=O)CN1CCC[C@@H](F)C1 689381489 757343182 /nfs/dbraw/zinc/34/31/82/757343182.db2.gz RRNAITYDQWVLCZ-SECBINFHSA-N 0 0 198.241 0.170 20 30 ACEDRN C#CCN(C(C)C)S(=O)(=O)CC 688846225 757343325 /nfs/dbraw/zinc/34/33/25/757343325.db2.gz JTASKBPJGGHROF-UHFFFAOYSA-N 0 0 189.280 0.680 20 30 ACEDRN C#CCCCN(C)Cc1cn(C)nn1 689184709 757343437 /nfs/dbraw/zinc/34/34/37/757343437.db2.gz MNYRWDQFZPEOOG-UHFFFAOYSA-N 0 0 192.266 0.660 20 30 ACEDRN C=C1CN(C(=O)COC)C1 689035322 757344710 /nfs/dbraw/zinc/34/47/10/757344710.db2.gz ZETPTVNXQHXHID-UHFFFAOYSA-N 0 0 141.170 0.031 20 30 ACEDRN CC#CC(=O)N(C)C[C@@H]1CCC[C@H]1O 689210221 757345272 /nfs/dbraw/zinc/34/52/72/757345272.db2.gz FJUSINSLSOBBAX-VHSXEESVSA-N 0 0 195.262 0.629 20 30 ACEDRN CC#CC(=O)N(C)C[C@@H]1CCC[C@@H]1O 689210219 757345440 /nfs/dbraw/zinc/34/54/40/757345440.db2.gz FJUSINSLSOBBAX-UWVGGRQHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCNC(=O)CN1CCC[C@H](F)C1 689381491 757345802 /nfs/dbraw/zinc/34/58/02/757345802.db2.gz RRNAITYDQWVLCZ-VIFPVBQESA-N 0 0 198.241 0.170 20 30 ACEDRN C#CCN(C(=O)c1c[nH]cn1)C(C)C 688844492 757346210 /nfs/dbraw/zinc/34/62/10/757346210.db2.gz UPEXBBLSKXHKGM-UHFFFAOYSA-N 0 0 191.234 0.894 20 30 ACEDRN C#CCN(C(=O)c1cc[nH]n1)C(C)C 688827809 757346319 /nfs/dbraw/zinc/34/63/19/757346319.db2.gz ODGZUVQVBULBJW-UHFFFAOYSA-N 0 0 191.234 0.894 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1C[C@@H]1OCC 690054673 757347463 /nfs/dbraw/zinc/34/74/63/757347463.db2.gz BCFVZQANYNNNST-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN CC(=O)N1CCC(NCC#N)CC1 689547875 757347785 /nfs/dbraw/zinc/34/77/85/757347785.db2.gz QRZJVQGWHPBFHW-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1C[C@H]1OCC 690058796 757347835 /nfs/dbraw/zinc/34/78/35/757347835.db2.gz LJNXLNKNDUVFQV-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C[C@H](C#N)OCCN1CC[C@@H](F)C1 689821535 757348703 /nfs/dbraw/zinc/34/87/03/757348703.db2.gz JNECUCWDZGEYSS-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1C[C@@H]1OCC 690054677 757350415 /nfs/dbraw/zinc/35/04/15/757350415.db2.gz BCFVZQANYNNNST-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1C[C@H]1OCC 690054675 757350851 /nfs/dbraw/zinc/35/08/51/757350851.db2.gz BCFVZQANYNNNST-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN COC(=O)N(C)CCNCCC#N 689525443 757351685 /nfs/dbraw/zinc/35/16/85/757351685.db2.gz KCYSJVIVYHPGMA-UHFFFAOYSA-N 0 0 185.227 0.188 20 30 ACEDRN C[C@@H](C#N)OCCN1CC[C@H](F)C1 689821533 757352321 /nfs/dbraw/zinc/35/23/21/757352321.db2.gz JNECUCWDZGEYSS-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1C[C@H]1OCC 690054678 757352749 /nfs/dbraw/zinc/35/27/49/757352749.db2.gz BCFVZQANYNNNST-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1C[C@@H]1OCC 690058805 757353095 /nfs/dbraw/zinc/35/30/95/757353095.db2.gz LJNXLNKNDUVFQV-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCCNC(=O)[C@H]1C[C@@H]1OCC 690058799 757353135 /nfs/dbraw/zinc/35/31/35/757353135.db2.gz LJNXLNKNDUVFQV-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C[C@H](C#N)OCCN1CC[C@H](F)C1 689821516 757353190 /nfs/dbraw/zinc/35/31/90/757353190.db2.gz JNECUCWDZGEYSS-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@@H](C#N)OCCN1CC[C@@H](F)C1 689821530 757354063 /nfs/dbraw/zinc/35/40/63/757354063.db2.gz JNECUCWDZGEYSS-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN C#CCCCNC(=O)[C@H]1C[C@H]1OCC 690058802 757354112 /nfs/dbraw/zinc/35/41/12/757354112.db2.gz LJNXLNKNDUVFQV-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](COC)OC 691122427 757354825 /nfs/dbraw/zinc/35/48/25/757354825.db2.gz JWJHJAYUINRXMZ-QMMMGPOBSA-N 0 0 199.250 0.176 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCOC1CCC1 691203190 757355177 /nfs/dbraw/zinc/35/51/77/757355177.db2.gz SWSNNIUSJXHMNH-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](COC)OC 691121252 757356840 /nfs/dbraw/zinc/35/68/40/757356840.db2.gz GRVXEDLUEPMPHS-BDAKNGLRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](COC)OC 691121255 757356903 /nfs/dbraw/zinc/35/69/03/757356903.db2.gz GRVXEDLUEPMPHS-IUCAKERBSA-N 0 0 199.250 0.176 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](COC)OC 691121257 757358163 /nfs/dbraw/zinc/35/81/63/757358163.db2.gz GRVXEDLUEPMPHS-RKDXNWHRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](COC)OC 691122426 757359104 /nfs/dbraw/zinc/35/91/04/757359104.db2.gz JWJHJAYUINRXMZ-MRVPVSSYSA-N 0 0 199.250 0.176 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](COC)OC 691121253 757360198 /nfs/dbraw/zinc/36/01/98/757360198.db2.gz GRVXEDLUEPMPHS-DTWKUNHWSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]2COC[C@@H]21 690750251 757360384 /nfs/dbraw/zinc/36/03/84/757360384.db2.gz VKESCFNMRQFVGZ-BDAKNGLRSA-N 0 0 179.219 0.257 20 30 ACEDRN C[C@H](C#N)C(=O)NCCOC1CCC1 691203181 757360583 /nfs/dbraw/zinc/36/05/83/757360583.db2.gz SWSNNIUSJXHMNH-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1nonc1CN(C)CC#N 691715726 757363095 /nfs/dbraw/zinc/36/30/95/757363095.db2.gz RNXDJFSWCJTIMW-UHFFFAOYSA-N 0 0 166.184 0.333 20 30 ACEDRN Cn1ncc(CNCC2(C#N)CC2)n1 691559053 757366354 /nfs/dbraw/zinc/36/63/54/757366354.db2.gz WMQBMPRBAFISBZ-UHFFFAOYSA-N 0 0 191.238 0.208 20 30 ACEDRN C=CCCCNC(=O)C(OC)OC 692543353 757377440 /nfs/dbraw/zinc/37/74/40/757377440.db2.gz NWRMFQWMEIIZSQ-UHFFFAOYSA-N 0 0 187.239 0.688 20 30 ACEDRN C#CCNC(=O)[C@H](O)C(C)(C)C 306525980 572676406 /nfs/dbraw/zinc/67/64/06/572676406.db2.gz SFWYDRREUHEYLN-ZETCQYMHSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC1CCN(C(=O)[C@@H](C)OC)CC1 692389458 757368643 /nfs/dbraw/zinc/36/86/43/757368643.db2.gz JNTINRXAPPBGKW-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN COC1(C(=O)NCCC#N)CCCC1 691987670 757368708 /nfs/dbraw/zinc/36/87/08/757368708.db2.gz XYOIXMCNDSGDCI-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C#CC1CCN(C(=O)COC)CC1 692390399 757371596 /nfs/dbraw/zinc/37/15/96/757371596.db2.gz RCKZAYVYJDGTSC-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CC1CCN(C(=O)[C@H](C)OC)CC1 692389459 757373478 /nfs/dbraw/zinc/37/34/78/757373478.db2.gz JNTINRXAPPBGKW-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#CC1CCN(CC(=O)OC)CC1 692345146 757373797 /nfs/dbraw/zinc/37/37/97/757373797.db2.gz SZQCUWXXGBVDEM-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CC1CCN(CC(=O)OCC)CC1 692344097 757373985 /nfs/dbraw/zinc/37/39/85/757373985.db2.gz NNPRQTHXVKXBQK-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CC1CCN(C(=O)COCC)CC1 692391030 757374040 /nfs/dbraw/zinc/37/40/40/757374040.db2.gz YEJUYNUZAFBPIH-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CC1CCN(C(=O)C#CC)CC1 692390111 757374642 /nfs/dbraw/zinc/37/46/42/757374642.db2.gz MZDITTDOHKQMFT-UHFFFAOYSA-N 0 0 175.231 0.882 20 30 ACEDRN C#C[C@@H](NC(=O)C(OC)OC)C(C)C 692589959 757375465 /nfs/dbraw/zinc/37/54/65/757375465.db2.gz UTNONRWQEQDVBD-MRVPVSSYSA-N 0 0 199.250 0.379 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C(OC)OC 692586644 757375493 /nfs/dbraw/zinc/37/54/93/757375493.db2.gz AOVXZHJTXGGLDI-MRVPVSSYSA-N 0 0 199.250 0.523 20 30 ACEDRN COC(OC)C(=O)NCCCC#N 692545288 757375781 /nfs/dbraw/zinc/37/57/81/757375781.db2.gz ZYSZPIYGBFJZJE-UHFFFAOYSA-N 0 0 186.211 0.025 20 30 ACEDRN C#CCCCNC(=O)[C@H](OC)C1CC1 692777924 757375853 /nfs/dbraw/zinc/37/58/53/757375853.db2.gz LJAOJBJIKXMUFK-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)N1CC[C@@](C)(COC)C1 692861596 757375877 /nfs/dbraw/zinc/37/58/77/757375877.db2.gz NDDJZFDSOGDDBM-SNVBAGLBSA-N 0 0 181.235 0.505 20 30 ACEDRN C#C[C@H](CC)NC(=O)C(OC)OC 692648923 757375946 /nfs/dbraw/zinc/37/59/46/757375946.db2.gz XKIBCUUKUJQJNM-SSDOTTSWSA-N 0 0 185.223 0.133 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C(OC)OC 692648929 757375991 /nfs/dbraw/zinc/37/59/91/757375991.db2.gz XKIBCUUKUJQJNM-ZETCQYMHSA-N 0 0 185.223 0.133 20 30 ACEDRN C=C(CC)CNC(=O)C(OC)OC 692593727 757376161 /nfs/dbraw/zinc/37/61/61/757376161.db2.gz JIMBPAJCNPVJJK-UHFFFAOYSA-N 0 0 187.239 0.688 20 30 ACEDRN C#CC(=O)NCC(C)(C)CC#N 692855790 757376344 /nfs/dbraw/zinc/37/63/44/757376344.db2.gz WFQYNNAWEIWOKY-UHFFFAOYSA-N 0 0 164.208 0.676 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)C(OC)OC 692529612 757377080 /nfs/dbraw/zinc/37/70/80/757377080.db2.gz XTXSDYKTLLJILQ-JTQLQIEISA-N 0 0 199.250 0.523 20 30 ACEDRN C#CC(=O)NC[C@](C)(CC)OC 692863492 757377191 /nfs/dbraw/zinc/37/71/91/757377191.db2.gz LGGSDLTVGVBIEI-VIFPVBQESA-N 0 0 169.224 0.551 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(OC)OC 692632454 757377226 /nfs/dbraw/zinc/37/72/26/757377226.db2.gz NZDGGTGJBLOCDP-ZCFIWIBFSA-N 0 0 173.212 0.296 20 30 ACEDRN C=C[C@H](C)NC(=O)C(OC)OC 692632453 757377299 /nfs/dbraw/zinc/37/72/99/757377299.db2.gz NZDGGTGJBLOCDP-LURJTMIESA-N 0 0 173.212 0.296 20 30 ACEDRN C#CC(=O)N1CC[C@](C)(COC)C1 692861595 757377423 /nfs/dbraw/zinc/37/74/23/757377423.db2.gz NDDJZFDSOGDDBM-JTQLQIEISA-N 0 0 181.235 0.505 20 30 ACEDRN C=C(C)CCNC(=O)C(OC)OC 692587226 757377535 /nfs/dbraw/zinc/37/75/35/757377535.db2.gz UYFHMQYQDKAOSZ-UHFFFAOYSA-N 0 0 187.239 0.688 20 30 ACEDRN CC#CCCNC(=O)C(OC)OC 692645060 757377757 /nfs/dbraw/zinc/37/77/57/757377757.db2.gz DCYBKNVMFVUYTC-UHFFFAOYSA-N 0 0 185.223 0.135 20 30 ACEDRN C=C(C)CN(C)C(=O)C(OC)OC 692547679 757377813 /nfs/dbraw/zinc/37/78/13/757377813.db2.gz QOOCPHUOGXKQHJ-UHFFFAOYSA-N 0 0 187.239 0.640 20 30 ACEDRN COC(OC)C(=O)N[C@H](C)CC#N 692544556 757377869 /nfs/dbraw/zinc/37/78/69/757377869.db2.gz VDOIAAWMNJFULK-ZCFIWIBFSA-N 0 0 186.211 0.024 20 30 ACEDRN C=CCN(CC=C)C(=O)C(OC)OC 692588505 757377930 /nfs/dbraw/zinc/37/79/30/757377930.db2.gz JYGDEAJHRULBBD-UHFFFAOYSA-N 0 0 199.250 0.806 20 30 ACEDRN C#CC(C)(C)NC(=O)C(OC)OC 692646988 757378140 /nfs/dbraw/zinc/37/81/40/757378140.db2.gz NMSMWIRNXWPSQY-UHFFFAOYSA-N 0 0 185.223 0.133 20 30 ACEDRN C=C(C)CNC(=O)C(OC)OC 692635888 757378159 /nfs/dbraw/zinc/37/81/59/757378159.db2.gz WBFODFOOMVZDQU-UHFFFAOYSA-N 0 0 173.212 0.298 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](OC)C1CC1 692776750 757378175 /nfs/dbraw/zinc/37/81/75/757378175.db2.gz FQQRMZOLSINGPB-SECBINFHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C(OC)OC 692586645 757378531 /nfs/dbraw/zinc/37/85/31/757378531.db2.gz AOVXZHJTXGGLDI-QMMMGPOBSA-N 0 0 199.250 0.523 20 30 ACEDRN C=CC[C@H](C)NC(=O)C(OC)OC 692544540 757378682 /nfs/dbraw/zinc/37/86/82/757378682.db2.gz UTLUQXOKZKRYNW-ZETCQYMHSA-N 0 0 187.239 0.686 20 30 ACEDRN C#CCN(CC)C(=O)C(OC)OC 692648397 757378714 /nfs/dbraw/zinc/37/87/14/757378714.db2.gz UCJSIKMDLCDVFE-UHFFFAOYSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC(=O)NC[C@@](C)(CC)OC 692863490 757378786 /nfs/dbraw/zinc/37/87/86/757378786.db2.gz LGGSDLTVGVBIEI-SECBINFHSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@H](NC(=O)C(OC)OC)C(C)C 692589960 757378766 /nfs/dbraw/zinc/37/87/66/757378766.db2.gz UTNONRWQEQDVBD-QMMMGPOBSA-N 0 0 199.250 0.379 20 30 ACEDRN C#CCCCNC(=O)[C@@H](OC)C1CC1 692777922 757378847 /nfs/dbraw/zinc/37/88/47/757378847.db2.gz LJAOJBJIKXMUFK-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN COC(OC)C(=O)N[C@@H](C)CC#N 692544553 757379000 /nfs/dbraw/zinc/37/90/00/757379000.db2.gz VDOIAAWMNJFULK-LURJTMIESA-N 0 0 186.211 0.024 20 30 ACEDRN C=C(Cl)CNC(=O)C(OC)OC 692648418 757379134 /nfs/dbraw/zinc/37/91/34/757379134.db2.gz UJFPPXDNRJEXDO-UHFFFAOYSA-N 0 0 193.630 0.474 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)C(OC)OC 692529614 757379494 /nfs/dbraw/zinc/37/94/94/757379494.db2.gz XTXSDYKTLLJILQ-SNVBAGLBSA-N 0 0 199.250 0.523 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](OC)C1CC1 692776753 757379533 /nfs/dbraw/zinc/37/95/33/757379533.db2.gz FQQRMZOLSINGPB-VIFPVBQESA-N 0 0 195.262 0.939 20 30 ACEDRN C=CCN(C(=O)C(OC)OC)C1CC1 692588481 757379544 /nfs/dbraw/zinc/37/95/44/757379544.db2.gz JJRQRNOBWCYGPA-UHFFFAOYSA-N 0 0 199.250 0.782 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C(OC)OC 692544539 757379647 /nfs/dbraw/zinc/37/96/47/757379647.db2.gz UTLUQXOKZKRYNW-SSDOTTSWSA-N 0 0 187.239 0.686 20 30 ACEDRN C#CCCCCNC(=O)C(OC)OC 692586646 757379755 /nfs/dbraw/zinc/37/97/55/757379755.db2.gz APAGOCZQOWSIGI-UHFFFAOYSA-N 0 0 199.250 0.525 20 30 ACEDRN C#CCCCCC(=O)NCCC(N)=O 692858674 757380138 /nfs/dbraw/zinc/38/01/38/757380138.db2.gz VUWVSXYSYMKUIH-UHFFFAOYSA-N 0 0 196.250 0.172 20 30 ACEDRN C#CC(=O)N(C)CCCCOC 692914657 757380741 /nfs/dbraw/zinc/38/07/41/757380741.db2.gz QDXOIYKBMROJMJ-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CC(=O)N(C[C@@H]1CCOC1)C1CC1 692940301 757381116 /nfs/dbraw/zinc/38/11/16/757381116.db2.gz XHIWLWQRTSQTEI-VIFPVBQESA-N 0 0 193.246 0.647 20 30 ACEDRN C#CC(=O)NC[C@@H](OC)C1CCCC1 692950323 757381135 /nfs/dbraw/zinc/38/11/35/757381135.db2.gz PBFLJLKVULNAQK-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)NCC(C)(C)COC 692930850 757381303 /nfs/dbraw/zinc/38/13/03/757381303.db2.gz SYVNXWLHWJYNFR-UHFFFAOYSA-N 0 0 169.224 0.408 20 30 ACEDRN C#CC(=O)NCCc1scnc1C 692918425 757381700 /nfs/dbraw/zinc/38/17/00/757381700.db2.gz QUBKQXUCFZMYFT-UHFFFAOYSA-N 0 0 194.259 0.743 20 30 ACEDRN C#CC(=O)N(C[C@H]1CCOC1)C1CC1 692940298 757381772 /nfs/dbraw/zinc/38/17/72/757381772.db2.gz XHIWLWQRTSQTEI-SECBINFHSA-N 0 0 193.246 0.647 20 30 ACEDRN C#CC(=O)NCCC(=O)N[C@@H](C)CC 692921378 757381784 /nfs/dbraw/zinc/38/17/84/757381784.db2.gz ORRPZXJUWKGABT-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#CCCCCC(=O)N(C)CC(N)=O 692928155 757381982 /nfs/dbraw/zinc/38/19/82/757381982.db2.gz OQZAIDNYROBONB-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN C#CC(=O)NCC(CC)(CC)OC 692922240 757382077 /nfs/dbraw/zinc/38/20/77/757382077.db2.gz ZUIZKBBQKAEDPS-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCCCCC(=O)NCC(=O)NC 692879906 757382351 /nfs/dbraw/zinc/38/23/51/757382351.db2.gz WPIJFKZBNOJIHT-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C#CC(=O)N[C@@H](C)C(=O)NC(C)(C)C 692921789 757382367 /nfs/dbraw/zinc/38/23/67/757382367.db2.gz SVUWYLHAIGUWON-ZETCQYMHSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(=O)NC[C@H](OC)C1CCCC1 692950320 757382537 /nfs/dbraw/zinc/38/25/37/757382537.db2.gz PBFLJLKVULNAQK-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)NCCC(=O)N[C@H](C)CC 692921376 757382551 /nfs/dbraw/zinc/38/25/51/757382551.db2.gz ORRPZXJUWKGABT-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C#CC(=O)NCCOc1ccccc1 692893164 757382894 /nfs/dbraw/zinc/38/28/94/757382894.db2.gz YLNJYJOFCURSBL-UHFFFAOYSA-N 0 0 189.214 0.815 20 30 ACEDRN C#CCCCCC(=O)N1CCOC1 692879480 757383255 /nfs/dbraw/zinc/38/32/55/757383255.db2.gz RESIFPRRXKQAJT-UHFFFAOYSA-N 0 0 181.235 0.996 20 30 ACEDRN C#CC(=O)NCc1ccc(OC)nc1 692868584 757383326 /nfs/dbraw/zinc/38/33/26/757383326.db2.gz ZPKCJLXPPMFNGZ-UHFFFAOYSA-N 0 0 190.202 0.340 20 30 ACEDRN C#CC(=O)NCc1oc(CC)nc1C 692930256 757383422 /nfs/dbraw/zinc/38/34/22/757383422.db2.gz NXBHXPKRUYQIQJ-UHFFFAOYSA-N 0 0 192.218 0.795 20 30 ACEDRN C#CC(=O)NC(C)(C)COC(C)C 692880001 757383487 /nfs/dbraw/zinc/38/34/87/757383487.db2.gz IQUWJXZSQKXLCF-UHFFFAOYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CC(=O)NCCc1ccc(C)cn1 692887091 757383878 /nfs/dbraw/zinc/38/38/78/757383878.db2.gz LRQMRGJDMCFNRF-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN C#CC(=O)NCCc1cccc(C)n1 692915027 757384074 /nfs/dbraw/zinc/38/40/74/757384074.db2.gz RJOYJMJXQSPNPJ-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN C#CC(=O)N(C)C1CCN(OC)CC1 692867349 757384286 /nfs/dbraw/zinc/38/42/86/757384286.db2.gz NTVKWJHJBKPXJE-UHFFFAOYSA-N 0 0 196.250 0.104 20 30 ACEDRN C#CC(=O)Nc1cnn(CCOC)c1 692930028 757384422 /nfs/dbraw/zinc/38/44/22/757384422.db2.gz KZWVSYAWXMPZBP-UHFFFAOYSA-N 0 0 193.206 0.101 20 30 ACEDRN C#CC(=O)N1CCCC[C@H]1COC 692866098 757384815 /nfs/dbraw/zinc/38/48/15/757384815.db2.gz SDHWRZZDEPSVMP-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)NC(C)(C)COCC 692938577 757384892 /nfs/dbraw/zinc/38/48/92/757384892.db2.gz RJSPGIKXWIWBPR-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CC(=O)NCc1cccnc1OC 692943156 757385189 /nfs/dbraw/zinc/38/51/89/757385189.db2.gz ZPCHHVNEAHCSDR-UHFFFAOYSA-N 0 0 190.202 0.340 20 30 ACEDRN C#CC(=O)N1CCCC[C@@H]1COC 692866095 757385693 /nfs/dbraw/zinc/38/56/93/757385693.db2.gz SDHWRZZDEPSVMP-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)N[C@H](C)C(=O)NC(C)(C)C 692921788 757385750 /nfs/dbraw/zinc/38/57/50/757385750.db2.gz SVUWYLHAIGUWON-SSDOTTSWSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(=O)N1CC(C)(C)[C@H]2COC[C@H]21 692948641 757385863 /nfs/dbraw/zinc/38/58/63/757385863.db2.gz MSEWYPLSRDTCCH-DTWKUNHWSA-N 0 0 193.246 0.503 20 30 ACEDRN C#CC(=O)N(CCCOC)CCOC 692907224 757385848 /nfs/dbraw/zinc/38/58/48/757385848.db2.gz MKYSOZDDZHWSLF-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN O=C(NO)[C@@]12CCC[C@@H]1C2 693149596 757386415 /nfs/dbraw/zinc/38/64/15/757386415.db2.gz OCOIQJXXJWYIMY-IYSWYEEDSA-N 0 0 141.170 0.682 20 30 ACEDRN C#C[C@@H](C)NCc1nc(C)c[nH]1 693498734 757391055 /nfs/dbraw/zinc/39/10/55/757391055.db2.gz NZUNCPZYDYIQDC-SSDOTTSWSA-N 0 0 163.224 0.829 20 30 ACEDRN C#C[C@H](C)NCc1nc(C)c[nH]1 693498735 757393409 /nfs/dbraw/zinc/39/34/09/757393409.db2.gz NZUNCPZYDYIQDC-ZETCQYMHSA-N 0 0 163.224 0.829 20 30 ACEDRN Cc1c[nH]c(CNCCC#N)n1 693498431 757393602 /nfs/dbraw/zinc/39/36/02/757393602.db2.gz HHWXYWAVVSWLON-UHFFFAOYSA-N 0 0 164.212 0.721 20 30 ACEDRN COC(CN1CCC[C@H](C#N)C1)OC 693992117 757395904 /nfs/dbraw/zinc/39/59/04/757395904.db2.gz NXURWCCOSGKPOD-SECBINFHSA-N 0 0 198.266 0.841 20 30 ACEDRN COC(CN1CCC[C@@H](C#N)C1)OC 693992118 757398756 /nfs/dbraw/zinc/39/87/56/757398756.db2.gz NXURWCCOSGKPOD-VIFPVBQESA-N 0 0 198.266 0.841 20 30 ACEDRN CCN(CCC#N)C[C@H]1COCCO1 694611054 757400051 /nfs/dbraw/zinc/40/00/51/757400051.db2.gz ROKXEUINYQRHRW-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN CN(CCC#N)CCN1CCOC1=O 694512942 757400277 /nfs/dbraw/zinc/40/02/77/757400277.db2.gz DWQDJDADVABRMC-UHFFFAOYSA-N 0 0 197.238 0.284 20 30 ACEDRN CC#CC(=O)N1C[C@H](C)[C@](C)(CO)C1 694671337 757401761 /nfs/dbraw/zinc/40/17/61/757401761.db2.gz QKCKMKYEYYZDIK-ONGXEEELSA-N 0 0 195.262 0.487 20 30 ACEDRN CCN(CCC#N)C[C@@H]1COCCO1 694611057 757402055 /nfs/dbraw/zinc/40/20/55/757402055.db2.gz ROKXEUINYQRHRW-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cnn(C)c1 695020764 757402288 /nfs/dbraw/zinc/40/22/88/757402288.db2.gz LOSOAVZPYQFHKH-QMMMGPOBSA-N 0 0 191.234 0.101 20 30 ACEDRN CC#CC(=O)N1C[C@@H](C)[C@@](C)(CO)C1 694671336 757404897 /nfs/dbraw/zinc/40/48/97/757404897.db2.gz QKCKMKYEYYZDIK-MWLCHTKSSA-N 0 0 195.262 0.487 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cnn(C)c1 695020759 757405452 /nfs/dbraw/zinc/40/54/52/757405452.db2.gz LOSOAVZPYQFHKH-MRVPVSSYSA-N 0 0 191.234 0.101 20 30 ACEDRN C#CCCCn1nc(C)oc1=O 694824107 757406039 /nfs/dbraw/zinc/40/60/39/757406039.db2.gz IUTCBJULDCPBBA-UHFFFAOYSA-N 0 0 166.180 0.558 20 30 ACEDRN Cc1nn(CCO[C@H](C)C#N)c(=O)o1 694834351 757406188 /nfs/dbraw/zinc/40/61/88/757406188.db2.gz XNJFUCCXBXZNNU-ZCFIWIBFSA-N 0 0 197.194 0.073 20 30 ACEDRN C#CCONC(=O)c1cnccc1C 694733911 757406782 /nfs/dbraw/zinc/40/67/82/757406782.db2.gz KVVCIHRIDDMFGM-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN CC#CC(=O)N1C[C@@H](C)[C@](C)(CO)C1 694671335 757407003 /nfs/dbraw/zinc/40/70/03/757407003.db2.gz QKCKMKYEYYZDIK-KOLCDFICSA-N 0 0 195.262 0.487 20 30 ACEDRN Cc1nn(CCO[C@@H](C)C#N)c(=O)o1 694834346 757407512 /nfs/dbraw/zinc/40/75/12/757407512.db2.gz XNJFUCCXBXZNNU-LURJTMIESA-N 0 0 197.194 0.073 20 30 ACEDRN CC#CC(=O)N1C[C@H](C)[C@@](C)(CO)C1 694671332 757408589 /nfs/dbraw/zinc/40/85/89/757408589.db2.gz QKCKMKYEYYZDIK-GXSJLCMTSA-N 0 0 195.262 0.487 20 30 ACEDRN C#CCN(C)C(=O)Cc1ccn(C)n1 695380755 757411143 /nfs/dbraw/zinc/41/11/43/757411143.db2.gz UGUWKPSPVVQFSW-UHFFFAOYSA-N 0 0 191.234 0.054 20 30 ACEDRN C[C@@H](CCC#N)N1CC[NH+](C)CC1 695817102 757417868 /nfs/dbraw/zinc/41/78/68/757417868.db2.gz RKKVQPILUYRTQS-JTQLQIEISA-N 0 0 181.283 0.926 20 30 ACEDRN C[C@H](CCC#N)N1CC[NH+](C)CC1 695817104 757419401 /nfs/dbraw/zinc/41/94/01/757419401.db2.gz RKKVQPILUYRTQS-SNVBAGLBSA-N 0 0 181.283 0.926 20 30 ACEDRN C#CCCN(CCOC)C(=O)CC 697525357 757421686 /nfs/dbraw/zinc/42/16/86/757421686.db2.gz IHENGBOLMGWVPC-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCCN(CCOC)C(=O)CC#N 697497686 757422494 /nfs/dbraw/zinc/42/24/94/757422494.db2.gz WQCKLIRYLXAMKG-UHFFFAOYSA-N 0 0 194.234 0.398 20 30 ACEDRN C=CCNC(=O)c1cnc(Cl)n1C 696515079 757424583 /nfs/dbraw/zinc/42/45/83/757424583.db2.gz HHMZFHYJNNZUGC-UHFFFAOYSA-N 0 0 199.641 0.989 20 30 ACEDRN C#C[C@H](CCC)NC(=O)c1cnc[nH]1 697657334 757432747 /nfs/dbraw/zinc/43/27/47/757432747.db2.gz SIJVCVYWQNYWFT-MRVPVSSYSA-N 0 0 191.234 0.941 20 30 ACEDRN C#CCCN(CCOC)C(=O)N(C)C 697637422 757433578 /nfs/dbraw/zinc/43/35/78/757433578.db2.gz ZTHDWPMGWCWQIB-UHFFFAOYSA-N 0 0 198.266 0.640 20 30 ACEDRN C#CCCCCNC(=O)c1cnc[nH]1 697657919 757435337 /nfs/dbraw/zinc/43/53/37/757435337.db2.gz XKHDBTOCQZUNMT-UHFFFAOYSA-N 0 0 191.234 0.943 20 30 ACEDRN C#C[C@@H](NC(=O)c1cnc[nH]1)C(C)C 697657083 757436368 /nfs/dbraw/zinc/43/63/68/757436368.db2.gz QHMGUKDQEKMILQ-MRVPVSSYSA-N 0 0 191.234 0.797 20 30 ACEDRN C#C[C@H](NC(=O)c1cnc[nH]1)C(C)C 697657084 757437666 /nfs/dbraw/zinc/43/76/66/757437666.db2.gz QHMGUKDQEKMILQ-QMMMGPOBSA-N 0 0 191.234 0.797 20 30 ACEDRN C#CCCN(CCOC)C(=O)NC 697634963 757438432 /nfs/dbraw/zinc/43/84/32/757438432.db2.gz CFOPXIQONGKIFU-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)c1cnc[nH]1 697657336 757439848 /nfs/dbraw/zinc/43/98/48/757439848.db2.gz SIJVCVYWQNYWFT-QMMMGPOBSA-N 0 0 191.234 0.941 20 30 ACEDRN N#Cc1cncnc1N[C@H]1C=CCC1 698192597 757441390 /nfs/dbraw/zinc/44/13/90/757441390.db2.gz ZRGKTQADRXJEDC-VIFPVBQESA-N 0 0 186.218 0.901 20 30 ACEDRN N#Cc1nccc(N[C@@H]2C=CCC2)n1 698189799 757444550 /nfs/dbraw/zinc/44/45/50/757444550.db2.gz IBIYPZNLIBWAAO-MRVPVSSYSA-N 0 0 186.218 0.901 20 30 ACEDRN N#Cc1nccc(N[C@H]2C=CCC2)n1 698189805 757444598 /nfs/dbraw/zinc/44/45/98/757444598.db2.gz IBIYPZNLIBWAAO-QMMMGPOBSA-N 0 0 186.218 0.901 20 30 ACEDRN N#Cc1cncnc1N[C@@H]1C=CCC1 698192596 757445808 /nfs/dbraw/zinc/44/58/08/757445808.db2.gz ZRGKTQADRXJEDC-SECBINFHSA-N 0 0 186.218 0.901 20 30 ACEDRN C#C[C@@](C)(CC)NCc1nnnn1C 697977692 757445840 /nfs/dbraw/zinc/44/58/40/757445840.db2.gz XBBAGVKNXVFMBO-VIFPVBQESA-N 0 0 193.254 0.102 20 30 ACEDRN C#C[C@](C)(CC)NCc1nnnn1C 697977691 757447671 /nfs/dbraw/zinc/44/76/71/757447671.db2.gz XBBAGVKNXVFMBO-SECBINFHSA-N 0 0 193.254 0.102 20 30 ACEDRN CC(C)NC(=O)C1(C#N)CCOCC1 44764527 572483362 /nfs/dbraw/zinc/48/33/62/572483362.db2.gz WXZOVLXWNFMCTH-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C[N@H+](C)[C@H](C(=O)[O-])C1CC1 84094299 572486621 /nfs/dbraw/zinc/48/66/21/572486621.db2.gz PPLXOIXQILCKLL-CBAPKCEASA-N 0 0 196.250 0.941 20 30 ACEDRN C[C@H](CC#N)NC[C@](C)(O)C(F)F 698584456 757460016 /nfs/dbraw/zinc/46/00/16/757460016.db2.gz DTIZDHZDEXWVTK-SVRRBLITSA-N 0 0 192.209 0.894 20 30 ACEDRN C[C@@](O)(CNCCC#N)C(F)(F)F 698585357 757460322 /nfs/dbraw/zinc/46/03/22/757460322.db2.gz HRQYZLQBMXMZKR-ZCFIWIBFSA-N 0 0 196.172 0.803 20 30 ACEDRN C[C@@H](CC#N)NC[C@](C)(O)C(F)F 698584458 757460866 /nfs/dbraw/zinc/46/08/66/757460866.db2.gz DTIZDHZDEXWVTK-XPUUQOCRSA-N 0 0 192.209 0.894 20 30 ACEDRN C[C@@H](CC#N)NC[C@@](C)(O)C(F)F 698584452 757460922 /nfs/dbraw/zinc/46/09/22/757460922.db2.gz DTIZDHZDEXWVTK-POYBYMJQSA-N 0 0 192.209 0.894 20 30 ACEDRN C[C@](O)(CNCCC#N)C(F)(F)F 698585356 757461490 /nfs/dbraw/zinc/46/14/90/757461490.db2.gz HRQYZLQBMXMZKR-LURJTMIESA-N 0 0 196.172 0.803 20 30 ACEDRN C=C(CC)CNC(=O)c1cnn(C)n1 699057442 757461946 /nfs/dbraw/zinc/46/19/46/757461946.db2.gz AKCPLAUMHOUZHZ-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C[C@](O)(CNCCC#N)C(F)F 698583681 757462325 /nfs/dbraw/zinc/46/23/25/757462325.db2.gz CLZOKNSLRKYRGY-ZETCQYMHSA-N 0 0 178.182 0.506 20 30 ACEDRN C[C@H](CC#N)NC[C@@](C)(O)C(F)F 698584449 757462408 /nfs/dbraw/zinc/46/24/08/757462408.db2.gz DTIZDHZDEXWVTK-HTRCEHHLSA-N 0 0 192.209 0.894 20 30 ACEDRN C[C@@](O)(CNCCC#N)C(F)F 698583675 757462859 /nfs/dbraw/zinc/46/28/59/757462859.db2.gz CLZOKNSLRKYRGY-SSDOTTSWSA-N 0 0 178.182 0.506 20 30 ACEDRN C#CC(=O)N1CC[C@@H]2C[C@@H]2C1 699216925 757465003 /nfs/dbraw/zinc/46/50/03/757465003.db2.gz OFPAVJJXCDTMJR-HTQZYQBOSA-N 0 0 149.193 0.488 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC1CC1 307475305 572518708 /nfs/dbraw/zinc/51/87/08/572518708.db2.gz TYINHVMSPVGVPU-ZETCQYMHSA-N 0 0 166.224 0.717 20 30 ACEDRN C#CC(=O)N1CC[C@H]2C[C@H]2C1 699216932 757465590 /nfs/dbraw/zinc/46/55/90/757465590.db2.gz OFPAVJJXCDTMJR-YUMQZZPRSA-N 0 0 149.193 0.488 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1COC[C@H]1C 699815851 757469297 /nfs/dbraw/zinc/46/92/97/757469297.db2.gz BISXOBHGUQIUKU-HLTSFMKQSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H]1COC[C@@H]1NC(=O)C(C)(C)C#N 699821812 757469441 /nfs/dbraw/zinc/46/94/41/757469441.db2.gz CPVQEWKZGYZAGH-SFYZADRCSA-N 0 0 196.250 0.687 20 30 ACEDRN C=C[C@H](N[C@H]1COC[C@@H]1C)C(=O)OC 699569621 757469481 /nfs/dbraw/zinc/46/94/81/757469481.db2.gz VXZVHFXSIAHVRA-CIUDSAMLSA-N 0 0 199.250 0.339 20 30 ACEDRN C[C@H]1COC[C@@H]1NC(=O)C(C)(C)C#N 699821815 757469697 /nfs/dbraw/zinc/46/96/97/757469697.db2.gz CPVQEWKZGYZAGH-YUMQZZPRSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H]1COC[C@H]1NC(=O)C(C)(C)C#N 699821806 757470140 /nfs/dbraw/zinc/47/01/40/757470140.db2.gz CPVQEWKZGYZAGH-HTQZYQBOSA-N 0 0 196.250 0.687 20 30 ACEDRN C=C[C@H](N[C@@H]1COC[C@@H]1C)C(=O)OC 699569628 757471248 /nfs/dbraw/zinc/47/12/48/757471248.db2.gz VXZVHFXSIAHVRA-XHNCKOQMSA-N 0 0 199.250 0.339 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1COC[C@@H]1C 699815855 757471972 /nfs/dbraw/zinc/47/19/72/757471972.db2.gz BISXOBHGUQIUKU-YIZRAAEISA-N 0 0 196.250 0.687 20 30 ACEDRN C=C[C@H](N[C@H]1COC[C@H]1C)C(=O)OC 699569627 757472893 /nfs/dbraw/zinc/47/28/93/757472893.db2.gz VXZVHFXSIAHVRA-VGMNWLOBSA-N 0 0 199.250 0.339 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1COC[C@@H]1C 699815850 757474267 /nfs/dbraw/zinc/47/42/67/757474267.db2.gz BISXOBHGUQIUKU-DJLDLDEBSA-N 0 0 196.250 0.687 20 30 ACEDRN C=C[C@H](N[C@@H]1COC[C@H]1C)C(=O)OC 699569624 757474649 /nfs/dbraw/zinc/47/46/49/757474649.db2.gz VXZVHFXSIAHVRA-HRDYMLBCSA-N 0 0 199.250 0.339 20 30 ACEDRN C[C@H]1COC[C@H]1NC(=O)C(C)(C)C#N 699821810 757475443 /nfs/dbraw/zinc/47/54/43/757475443.db2.gz CPVQEWKZGYZAGH-JGVFFNPUSA-N 0 0 196.250 0.687 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1COC[C@H]1C 699815853 757475844 /nfs/dbraw/zinc/47/58/44/757475844.db2.gz BISXOBHGUQIUKU-IWSPIJDZSA-N 0 0 196.250 0.687 20 30 ACEDRN C=C(C)Cn1cc([C@@H](C)O)nn1 699947247 757477067 /nfs/dbraw/zinc/47/70/67/757477067.db2.gz NXBJFCBJQUHFPV-SSDOTTSWSA-N 0 0 167.212 0.908 20 30 ACEDRN C=C(C)Cn1cc([C@H](C)O)nn1 699947249 757478463 /nfs/dbraw/zinc/47/84/63/757478463.db2.gz NXBJFCBJQUHFPV-ZETCQYMHSA-N 0 0 167.212 0.908 20 30 ACEDRN C#CCON=C(C)c1cnnn1C 393489706 572534349 /nfs/dbraw/zinc/53/43/49/572534349.db2.gz MPYURGWMAWXEAR-UHFFFAOYSA-N 0 0 178.195 0.189 20 30 ACEDRN CO[C@@H](C)C(C)=NN[C@H]1CCOC1 308306465 573198714 /nfs/dbraw/zinc/19/87/14/573198714.db2.gz OHHJBYNRJGHHQR-IUCAKERBSA-N 0 0 186.255 0.776 20 30 ACEDRN C#CCOCCNC(=O)N1CC[C@H]1C 753382557 757484509 /nfs/dbraw/zinc/48/45/09/757484509.db2.gz KCMJYSRHHZNXGI-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCOCCNC(=O)N(C)C1CC1 753378330 757484666 /nfs/dbraw/zinc/48/46/66/757484666.db2.gz MWWSORAYLLDZLY-UHFFFAOYSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCOCCNC(=O)N1CC[C@@H]1C 753382558 757485199 /nfs/dbraw/zinc/48/51/99/757485199.db2.gz KCMJYSRHHZNXGI-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCOCCNC(=O)N(C)C(C)C 753380431 757485499 /nfs/dbraw/zinc/48/54/99/757485499.db2.gz ZLNNACNUEHOEQK-UHFFFAOYSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCCCC(=O)N1C[C@H](O)C[C@@H]1C 760523837 757487453 /nfs/dbraw/zinc/48/74/53/757487453.db2.gz CVIFDSVDPVQBLU-VHSXEESVSA-N 0 0 195.262 0.772 20 30 ACEDRN C#CCCCC(=O)N1C[C@H](O)C[C@H]1C 760523835 757487525 /nfs/dbraw/zinc/48/75/25/757487525.db2.gz CVIFDSVDPVQBLU-NXEZZACHSA-N 0 0 195.262 0.772 20 30 ACEDRN C#CCCCC(=O)N1C[C@@H](O)C[C@H]1C 760523838 757487684 /nfs/dbraw/zinc/48/76/84/757487684.db2.gz CVIFDSVDPVQBLU-ZJUUUORDSA-N 0 0 195.262 0.772 20 30 ACEDRN C#CCCCC(=O)N1C[C@@H](O)C[C@@H]1C 760523836 757487814 /nfs/dbraw/zinc/48/78/14/757487814.db2.gz CVIFDSVDPVQBLU-UWVGGRQHSA-N 0 0 195.262 0.772 20 30 ACEDRN C#CCC(C)(C)C(=O)NCC[C@H](C)O 760548905 757487860 /nfs/dbraw/zinc/48/78/60/757487860.db2.gz SYEDLHJJRZJXTJ-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCC(=O)N(C)C1CC(O)C1 760513593 757487914 /nfs/dbraw/zinc/48/79/14/757487914.db2.gz YVDUSLZBPYPWJA-UHFFFAOYSA-N 0 0 195.262 0.772 20 30 ACEDRN C#C[C@H](CC)NC(=O)C(C)(C)C(N)=O 768003249 757488908 /nfs/dbraw/zinc/48/89/08/757488908.db2.gz VDRDYCNPUPHOSX-SSDOTTSWSA-N 0 0 196.250 0.026 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C(C)(C)C(N)=O 768003250 757488949 /nfs/dbraw/zinc/48/89/49/757488949.db2.gz VDRDYCNPUPHOSX-ZETCQYMHSA-N 0 0 196.250 0.026 20 30 ACEDRN C#CCN(CC#CC)CC1OCCO1 777591247 757490003 /nfs/dbraw/zinc/49/00/03/757490003.db2.gz UYOKZCKSUMHENC-UHFFFAOYSA-N 0 0 193.246 0.318 20 30 ACEDRN N#CC1CCN(CC2OCCO2)CC1 777566186 757490194 /nfs/dbraw/zinc/49/01/94/757490194.db2.gz JMCPBSHMWCMCSB-UHFFFAOYSA-N 0 0 196.250 0.595 20 30 ACEDRN C#CCNS(=O)(=O)CCCCF 308079397 572619911 /nfs/dbraw/zinc/61/99/11/572619911.db2.gz IANCNHOXSJEXOX-UHFFFAOYSA-N 0 0 193.243 0.289 20 30 ACEDRN C#CCN1C(=O)CN(CC(C)C)C1=O 777553681 757490348 /nfs/dbraw/zinc/49/03/48/757490348.db2.gz YPIUQCXCZMPYPG-UHFFFAOYSA-N 0 0 194.234 0.540 20 30 ACEDRN C#CCN1C(=O)[C@H]2CCCCN2C1=O 777552945 757490655 /nfs/dbraw/zinc/49/06/55/757490655.db2.gz UWZAVIXLJOKQGK-MRVPVSSYSA-N 0 0 192.218 0.436 20 30 ACEDRN C#CCN1C(=O)[C@@H]2CCCCN2C1=O 777552947 757491211 /nfs/dbraw/zinc/49/12/11/757491211.db2.gz UWZAVIXLJOKQGK-QMMMGPOBSA-N 0 0 192.218 0.436 20 30 ACEDRN C#CCN1C(=O)N[C@@H](CC(C)C)C1=O 777553414 757491294 /nfs/dbraw/zinc/49/12/94/757491294.db2.gz XHOIOEGKOUBPBZ-QMMMGPOBSA-N 0 0 194.234 0.586 20 30 ACEDRN Cc1cc(C(=O)NO)c2n[nH]cc2c1 782170100 757492327 /nfs/dbraw/zinc/49/23/27/757492327.db2.gz WCXNYPNOPMKMDH-UHFFFAOYSA-N 0 0 191.190 0.990 20 30 ACEDRN Cc1c(C(=O)NO)cnn1CC(C)C 782169305 757492435 /nfs/dbraw/zinc/49/24/35/757492435.db2.gz KJUPALIZJYHTPZ-UHFFFAOYSA-N 0 0 197.238 0.967 20 30 ACEDRN CC(C)Oc1cncc(C(=O)NO)c1 782169582 757492473 /nfs/dbraw/zinc/49/24/73/757492473.db2.gz NMQYEPYDUKROIG-UHFFFAOYSA-N 0 0 196.206 0.988 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@H](C)OC 308081225 572635436 /nfs/dbraw/zinc/63/54/36/572635436.db2.gz JCEJUEOILMDAKY-NKWVEPMBSA-N 0 0 174.196 0.111 20 30 ACEDRN C#CCONC(=O)NC[C@@H]1CCCO1 812319216 757494221 /nfs/dbraw/zinc/49/42/21/757494221.db2.gz ZMOCGDHPFGYIFO-QMMMGPOBSA-N 0 0 198.222 0.029 20 30 ACEDRN C#CCONC(=O)NC[C@H]1CCCO1 812319215 757494965 /nfs/dbraw/zinc/49/49/65/757494965.db2.gz ZMOCGDHPFGYIFO-MRVPVSSYSA-N 0 0 198.222 0.029 20 30 ACEDRN CC#CC(=O)Nc1cc(CC)n(C)n1 817688595 757497493 /nfs/dbraw/zinc/49/74/93/757497493.db2.gz GQRMAMQKJRBETO-UHFFFAOYSA-N 0 0 191.234 0.944 20 30 ACEDRN C=C(Br)COC(=O)CO 306487246 572641371 /nfs/dbraw/zinc/64/13/71/572641371.db2.gz YKLNWBWOBOMOCX-UHFFFAOYSA-N 0 0 195.012 0.431 20 30 ACEDRN C#CCN(C)Cc1cnn(CC)n1 851979181 757502642 /nfs/dbraw/zinc/50/26/42/757502642.db2.gz XPADPMYYTOLLAF-UHFFFAOYSA-N 0 0 178.239 0.363 20 30 ACEDRN C#CCN(C)[C@@H]1CCN(CC)C1=O 851979076 757502924 /nfs/dbraw/zinc/50/29/24/757502924.db2.gz WMAIBYIZMVSYNM-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN COCC(=O)N1CCC(C#N)CC1 70212663 572659683 /nfs/dbraw/zinc/65/96/83/572659683.db2.gz PMCJSARMAMRCSQ-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C#CCN(C)[C@H]1CCN(CC)C1=O 851979077 757504117 /nfs/dbraw/zinc/50/41/17/757504117.db2.gz WMAIBYIZMVSYNM-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN C=C[C@@H](C(=O)[O-])N1CCC(=O)[C@H](C)C1 301047357 572659688 /nfs/dbraw/zinc/65/96/88/572659688.db2.gz PKFGCWAMOZVSSN-SFYZADRCSA-N 0 0 197.234 0.537 20 30 ACEDRN C#CCN(C)Cc1csnn1 851979284 757504287 /nfs/dbraw/zinc/50/42/87/757504287.db2.gz YTCYKEHGERAXLY-UHFFFAOYSA-N 0 0 167.237 0.603 20 30 ACEDRN C#CCOC(=O)Cn1cccn1 308087265 572659710 /nfs/dbraw/zinc/65/97/10/572659710.db2.gz PLHBIUTYVSKUPG-UHFFFAOYSA-N 0 0 164.164 0.060 20 30 ACEDRN CC#CC(=O)N1CC[C@H](O)C(C)(C)C1 306408242 572659716 /nfs/dbraw/zinc/65/97/16/572659716.db2.gz LUXOBLPRCYPTNL-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C=C(CO)C(=O)N(C)C(C)C 307671960 572660520 /nfs/dbraw/zinc/66/05/20/572660520.db2.gz VQPJZHRHNLAHRP-UHFFFAOYSA-N 0 0 157.213 0.402 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1CCO 306437003 572660579 /nfs/dbraw/zinc/66/05/79/572660579.db2.gz FACSPXVHSZCVJW-SECBINFHSA-N 0 0 181.235 0.383 20 30 ACEDRN C#CCN1[C@H](C)C(=O)N(C)[C@H](C)[C@H]1C 878751500 757508391 /nfs/dbraw/zinc/50/83/91/757508391.db2.gz ZKPMGKCNLZFPSW-OPRDCNLKSA-N 0 0 194.278 0.559 20 30 ACEDRN C#CCN1[C@@H](C)[C@H](C)N(C)C(=O)[C@H]1C 878751499 757508932 /nfs/dbraw/zinc/50/89/32/757508932.db2.gz ZKPMGKCNLZFPSW-LPEHRKFASA-N 0 0 194.278 0.559 20 30 ACEDRN C#CCN1[C@H](C)C(=O)N(C)[C@@H](C)[C@H]1C 878751497 757509175 /nfs/dbraw/zinc/50/91/75/757509175.db2.gz ZKPMGKCNLZFPSW-IVZWLZJFSA-N 0 0 194.278 0.559 20 30 ACEDRN C#CCN1[C@@H](C)[C@@H](C)N(C)C(=O)[C@H]1C 878751498 757509592 /nfs/dbraw/zinc/50/95/92/757509592.db2.gz ZKPMGKCNLZFPSW-KXUCPTDWSA-N 0 0 194.278 0.559 20 30 ACEDRN C=CCNc1nn(C)cc1C(N)=O 306544280 572676495 /nfs/dbraw/zinc/67/64/95/572676495.db2.gz XSRUJFCGLLBZJM-UHFFFAOYSA-N 0 0 180.211 0.117 20 30 ACEDRN CC#CC(=O)N1C[C@@H](O)C(C)(C)C1 307677758 572676497 /nfs/dbraw/zinc/67/64/97/572676497.db2.gz JIRBYZGKKATHFJ-MRVPVSSYSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC(=O)N1CC[C@H](C)[C@@H]1C 306560795 572676534 /nfs/dbraw/zinc/67/65/34/572676534.db2.gz RQALPIXBQQACJA-YUMQZZPRSA-N 0 0 151.209 0.877 20 30 ACEDRN C#CC(=O)N(O)CCCC 885228800 757514702 /nfs/dbraw/zinc/51/47/02/757514702.db2.gz SBTXOYPFQJBKOY-UHFFFAOYSA-N 0 0 141.170 0.638 20 30 ACEDRN C#CC(=O)N(C)Cc1cscn1 306577530 572678991 /nfs/dbraw/zinc/67/89/91/572678991.db2.gz VJWITQGOWYMFPS-UHFFFAOYSA-N 0 0 180.232 0.735 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1c[nH]cn1 307668881 572679250 /nfs/dbraw/zinc/67/92/50/572679250.db2.gz RICQZLLCFJHJAR-ZETCQYMHSA-N 0 0 177.207 0.503 20 30 ACEDRN N#CCCNC(=O)N1C[C@H]2C[C@H]2C1 885367948 757522825 /nfs/dbraw/zinc/52/28/25/757522825.db2.gz PVLCDMXUSRCVKN-OCAPTIKFSA-N 0 0 179.223 0.561 20 30 ACEDRN N#CCN1CCC[C@H]1C1OCCO1 885407342 757525172 /nfs/dbraw/zinc/52/51/72/757525172.db2.gz VPFGCIUCIVHPFB-QMMMGPOBSA-N 0 0 182.223 0.347 20 30 ACEDRN C#CCNC(=O)N1C[C@H]2C[C@H]2C1 885273920 757527108 /nfs/dbraw/zinc/52/71/08/757527108.db2.gz IJTIHBDHSOVPJR-OCAPTIKFSA-N 0 0 164.208 0.281 20 30 ACEDRN N#CCN1CCC[C@@H]1C1OCCO1 885407341 757528807 /nfs/dbraw/zinc/52/88/07/757528807.db2.gz VPFGCIUCIVHPFB-MRVPVSSYSA-N 0 0 182.223 0.347 20 30 ACEDRN C#CCOC(=O)[C@H](CC)OC 307881802 572720694 /nfs/dbraw/zinc/72/06/94/572720694.db2.gz RCZHFCBJXUAPHK-ZETCQYMHSA-N 0 0 156.181 0.588 20 30 ACEDRN N#CCCN1CCO[C@@H]2COCC[C@@H]21 885808548 757551942 /nfs/dbraw/zinc/55/19/42/757551942.db2.gz YWDAGMUWYSMNCW-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN C#CC(C)(C)NC(=O)c1ccncn1 306664233 572734196 /nfs/dbraw/zinc/73/41/96/572734196.db2.gz RQARDZBUXBYNSO-UHFFFAOYSA-N 0 0 189.218 0.618 20 30 ACEDRN N#CCCCNC(=O)N1C[C@H]2C[C@H]2C1 885619837 757557032 /nfs/dbraw/zinc/55/70/32/757557032.db2.gz KKACVZHSDHPVSQ-DTORHVGOSA-N 0 0 193.250 0.951 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1nccn1C 70855049 572748277 /nfs/dbraw/zinc/74/82/77/572748277.db2.gz DTLPUKARIQCYED-ZETCQYMHSA-N 0 0 192.222 0.196 20 30 ACEDRN C#CC(=O)N1CCC(C)(C)C1 307746477 572767897 /nfs/dbraw/zinc/76/78/97/572767897.db2.gz VNDDUDLVNMDXMF-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C=CCNC(=O)/C=C\COC 307934442 572793923 /nfs/dbraw/zinc/79/39/23/572793923.db2.gz XIKPKGXNDZXPMA-PLNGDYQASA-N 0 0 155.197 0.491 20 30 ACEDRN CC[C@@H]1[C@@H](NC(C)=O)CCN1CC#N 1087478511 757573753 /nfs/dbraw/zinc/57/37/53/757573753.db2.gz VAFKUOJZOOVZBX-VHSXEESVSA-N 0 0 195.266 0.499 20 30 ACEDRN CC#CCN1CCN(C(=O)CC)CC1 1099545391 757573806 /nfs/dbraw/zinc/57/38/06/757573806.db2.gz RZWXHZQVQCOASJ-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN CC(=O)N[C@H]1C[C@H]2CC[C@@H]1N2CC#N 1095070782 757574081 /nfs/dbraw/zinc/57/40/81/757574081.db2.gz LNUVHQYZEWOOIG-UTLUCORTSA-N 0 0 193.250 0.251 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1CSC 307759525 572794071 /nfs/dbraw/zinc/79/40/71/572794071.db2.gz SBMDPWJRKOBEDV-MRVPVSSYSA-N 0 0 183.276 0.974 20 30 ACEDRN CC(=O)NC[C@H]1CC[C@@H](NCC#N)C1 1086626333 757575126 /nfs/dbraw/zinc/57/51/26/757575126.db2.gz HWPSNQYGECBYTL-VHSXEESVSA-N 0 0 195.266 0.404 20 30 ACEDRN CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2CC#N 1096689355 757575537 /nfs/dbraw/zinc/57/55/37/757575537.db2.gz LNUVHQYZEWOOIG-BBBLOLIVSA-N 0 0 193.250 0.251 20 30 ACEDRN C[C@H]([NH2+][C@@H]1CC[C@H](C#N)C1)C(=O)[O-] 1334773984 957801614 /nfs/dbraw/zinc/80/16/14/957801614.db2.gz BWNAAUQDLYKLBD-BIIVOSGPSA-N 0 0 182.223 0.741 20 30 ACEDRN CCC(=O)N[C@H]1CCN(CC#N)[C@@H]1C 1088435964 757576217 /nfs/dbraw/zinc/57/62/17/757576217.db2.gz WBJHVEHSKJSPSF-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)NC[C@H]1C[C@@H](NCC#N)C1 1086007725 757576934 /nfs/dbraw/zinc/57/69/34/757576934.db2.gz NSAMRFZTSYOAKR-DTORHVGOSA-N 0 0 181.239 0.014 20 30 ACEDRN CC(=O)NC[C@H]1C[C@H](NCC#N)C1 1086287694 757577262 /nfs/dbraw/zinc/57/72/62/757577262.db2.gz NSAMRFZTSYOAKR-KYZUINATSA-N 0 0 181.239 0.014 20 30 ACEDRN CC(=O)N[C@H]1CCN(CC#N)[C@@H]1C 1088436208 757577388 /nfs/dbraw/zinc/57/73/88/757577388.db2.gz DNDPJNFJMQLSJA-APPZFPTMSA-N 0 0 181.239 0.109 20 30 ACEDRN CC(=O)N1C[C@@H](C)[C@H](CNCC#N)C1 1105753281 757577837 /nfs/dbraw/zinc/57/78/37/757577837.db2.gz RBAZXQLNSMCZEH-PSASIEDQSA-N 0 0 195.266 0.214 20 30 ACEDRN CC(=O)NC[C@@H]1CN(CC#N)C[C@H]1C 1092417041 757579351 /nfs/dbraw/zinc/57/93/51/757579351.db2.gz FWNGSTKASDSUGO-PSASIEDQSA-N 0 0 195.266 0.214 20 30 ACEDRN CC(=O)NCC1CC(NCC#N)C1 1090888474 757579537 /nfs/dbraw/zinc/57/95/37/757579537.db2.gz NSAMRFZTSYOAKR-UHFFFAOYSA-N 0 0 181.239 0.014 20 30 ACEDRN C=C[C@@H](C)NC(=O)C[C@H]1COC(=O)C1 1116304356 757582891 /nfs/dbraw/zinc/58/28/91/757582891.db2.gz KMCQAOVRABNCCS-HTQZYQBOSA-N 0 0 197.234 0.630 20 30 ACEDRN CC#CCOC(=O)CO[C@H]1CCOC1 1116201511 757584706 /nfs/dbraw/zinc/58/47/06/757584706.db2.gz UONNJEFLHHEWRG-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN C=C[C@@H](C)NC(=O)C[C@@H]1COC(=O)C1 1116304358 757585131 /nfs/dbraw/zinc/58/51/31/757585131.db2.gz KMCQAOVRABNCCS-SFYZADRCSA-N 0 0 197.234 0.630 20 30 ACEDRN CCn1nccc1C=Nn1cnnc1 1116368349 757587105 /nfs/dbraw/zinc/58/71/05/757587105.db2.gz OEUPEJKIUHEYTM-UHFFFAOYSA-N 0 0 190.210 0.377 20 30 ACEDRN N#Cc1ccc(C=Nn2cnnc2)o1 1116145593 757587285 /nfs/dbraw/zinc/58/72/85/757587285.db2.gz JSMMLUYJDCXONY-UHFFFAOYSA-N 0 0 187.162 0.625 20 30 ACEDRN C=C[C@H](C)NC(=O)C[C@H]1COC(=O)C1 1116304357 757587598 /nfs/dbraw/zinc/58/75/98/757587598.db2.gz KMCQAOVRABNCCS-JGVFFNPUSA-N 0 0 197.234 0.630 20 30 ACEDRN C[C@@H](C(=O)NCC#N)c1cnn(C)c1 1116208383 757587923 /nfs/dbraw/zinc/58/79/23/757587923.db2.gz QUBAINBXWRIIMV-SSDOTTSWSA-N 0 0 192.222 0.163 20 30 ACEDRN C[C@H](C(=O)NCC#N)c1cnn(C)c1 1116208384 757589106 /nfs/dbraw/zinc/58/91/06/757589106.db2.gz QUBAINBXWRIIMV-ZETCQYMHSA-N 0 0 192.222 0.163 20 30 ACEDRN CC#CCOC(=O)c1cncnc1C 1116171369 757590090 /nfs/dbraw/zinc/59/00/90/757590090.db2.gz SMUQTFGNZDARCV-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN CON=Cc1c(C)nn(CCO)c1C 1115892596 757592025 /nfs/dbraw/zinc/59/20/25/757592025.db2.gz BPRTUSFQYJSVBE-UHFFFAOYSA-N 0 0 197.238 0.473 20 30 ACEDRN Cc1noc(CCC(=O)OCC#N)n1 1116317166 757592093 /nfs/dbraw/zinc/59/20/93/757592093.db2.gz YOJSCMFSERBNLB-UHFFFAOYSA-N 0 0 195.178 0.377 20 30 ACEDRN CC#CCOC(=O)CO[C@@H]1CCOC1 1116201510 757592611 /nfs/dbraw/zinc/59/26/11/757592611.db2.gz UONNJEFLHHEWRG-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN C=C[C@H](C)NC(=O)C[C@@H]1COC(=O)C1 1116304359 757592888 /nfs/dbraw/zinc/59/28/88/757592888.db2.gz KMCQAOVRABNCCS-YUMQZZPRSA-N 0 0 197.234 0.630 20 30 ACEDRN C#CCNC(=O)c1cnc(C2CC2)[nH]1 1116253910 757593626 /nfs/dbraw/zinc/59/36/26/757593626.db2.gz ULEGWIQKKNGPAL-UHFFFAOYSA-N 0 0 189.218 0.650 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCc1ccon1 1116447769 757595272 /nfs/dbraw/zinc/59/52/72/757595272.db2.gz VINKXUOWPSIWOY-ZETCQYMHSA-N 0 0 193.206 0.493 20 30 ACEDRN C#CCOC(=O)[C@](C)(O)C(C)C 307970698 572872392 /nfs/dbraw/zinc/87/23/92/572872392.db2.gz XCLKIHXPOBKQKC-SECBINFHSA-N 0 0 170.208 0.570 20 30 ACEDRN CC1(CCNC(=O)CC#N)OCCO1 1116646654 757597712 /nfs/dbraw/zinc/59/77/12/757597712.db2.gz LVQODDZWLJMFLI-UHFFFAOYSA-N 0 0 198.222 0.169 20 30 ACEDRN Cn1cc(NC(=O)CC#N)ccc1=O 1116616820 757599296 /nfs/dbraw/zinc/59/92/96/757599296.db2.gz RZTOMZROEDMKLZ-UHFFFAOYSA-N 0 0 191.190 0.237 20 30 ACEDRN CCCc1n[nH]cc1C(=O)NCC#N 1116665153 757599987 /nfs/dbraw/zinc/59/99/87/757599987.db2.gz DORZKNIPBHZLDY-UHFFFAOYSA-N 0 0 192.222 0.616 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C1CC(=O)C1 1116622973 757600518 /nfs/dbraw/zinc/60/05/18/757600518.db2.gz OSRZORZUPVQHRF-QMMMGPOBSA-N 0 0 197.234 0.283 20 30 ACEDRN C=C(C)CS(=O)(=O)N(C)OCC 308159687 572879680 /nfs/dbraw/zinc/87/96/80/572879680.db2.gz QSYDGJYHXQKBSZ-UHFFFAOYSA-N 0 0 193.268 0.776 20 30 ACEDRN CC#CCNC(=O)[C@H](C)n1ccnc1 1116411303 757602781 /nfs/dbraw/zinc/60/27/81/757602781.db2.gz CMOUUMNYJNMOOZ-VIFPVBQESA-N 0 0 191.234 0.584 20 30 ACEDRN N#CCN1CCc2n[nH]c(=O)cc2C1 1116650706 757603332 /nfs/dbraw/zinc/60/33/32/757603332.db2.gz CVXHHRFQZNBVJW-UHFFFAOYSA-N 0 0 190.206 0.064 20 30 ACEDRN C#CCOC(=O)c1c(C)cc[nH]c1=O 1116506630 757603487 /nfs/dbraw/zinc/60/34/87/757603487.db2.gz AZYSFMJHWWTOHE-UHFFFAOYSA-N 0 0 191.186 0.886 20 30 ACEDRN Cc1cc([C@@H](C#N)C(N)=O)nc(C)n1 1116466197 757603575 /nfs/dbraw/zinc/60/35/75/757603575.db2.gz VYHGNOAKVPJBJX-SSDOTTSWSA-N 0 0 190.206 0.186 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NCC1CC1 1116621633 757604504 /nfs/dbraw/zinc/60/45/04/757604504.db2.gz ZFWIAWXLPQCNAL-VIFPVBQESA-N 0 0 198.266 0.897 20 30 ACEDRN CC(C)C(C#N)=CNn1cnnc1 308158940 572879958 /nfs/dbraw/zinc/87/99/58/572879958.db2.gz TYNUZCOAFDBIFA-MRVPVSSYSA-N 0 0 177.211 0.908 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1ccc[nH]1 1116622965 757607055 /nfs/dbraw/zinc/60/70/55/757607055.db2.gz OMIMKCISVZPHQF-MRVPVSSYSA-N 0 0 194.234 0.946 20 30 ACEDRN COCc1nc(CN(C)CC#N)no1 1116513567 757608184 /nfs/dbraw/zinc/60/81/84/757608184.db2.gz KEMKSSDMVJHABN-UHFFFAOYSA-N 0 0 196.210 0.171 20 30 ACEDRN C[C@H](C#N)C(=O)NCCc1ccon1 1116447768 757608428 /nfs/dbraw/zinc/60/84/28/757608428.db2.gz VINKXUOWPSIWOY-SSDOTTSWSA-N 0 0 193.206 0.493 20 30 ACEDRN Cc1cccnc1C=Nn1cnnc1 1116523060 757608575 /nfs/dbraw/zinc/60/85/75/757608575.db2.gz KORDSBBCBCVUCU-UHFFFAOYSA-N 0 0 187.206 0.864 20 30 ACEDRN Cc1cc([C@H](C#N)C(N)=O)nc(C)n1 1116466198 757608960 /nfs/dbraw/zinc/60/89/60/757608960.db2.gz VYHGNOAKVPJBJX-ZETCQYMHSA-N 0 0 190.206 0.186 20 30 ACEDRN CCc1cc(C(=O)OCC#N)nn1C 1116524248 757609938 /nfs/dbraw/zinc/60/99/38/757609938.db2.gz WQRBAUVAAZPXQU-UHFFFAOYSA-N 0 0 193.206 0.663 20 30 ACEDRN C=C[C@H](COC)NC(=O)NCC1CC1 1116621632 757610372 /nfs/dbraw/zinc/61/03/72/757610372.db2.gz ZFWIAWXLPQCNAL-SECBINFHSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1ccc[nH]1 1116622966 757610499 /nfs/dbraw/zinc/61/04/99/757610499.db2.gz OMIMKCISVZPHQF-QMMMGPOBSA-N 0 0 194.234 0.946 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)n1ccnc1 1116411302 757610927 /nfs/dbraw/zinc/61/09/27/757610927.db2.gz CMOUUMNYJNMOOZ-SECBINFHSA-N 0 0 191.234 0.584 20 30 ACEDRN N#CC1CCN(Cn2cnnc2)CC1 1116482229 757611248 /nfs/dbraw/zinc/61/12/48/757611248.db2.gz KJJDZBKJPREBBP-UHFFFAOYSA-N 0 0 191.238 0.471 20 30 ACEDRN C=CCCOCCNC(=S)NC 308177557 572902383 /nfs/dbraw/zinc/90/23/83/572902383.db2.gz ZXLIOZLBSMWORW-UHFFFAOYSA-N 0 0 188.296 0.673 20 30 ACEDRN C=C[C@H](COC)NC(=O)C1CC(=O)C1 1116622972 757612972 /nfs/dbraw/zinc/61/29/72/757612972.db2.gz OSRZORZUPVQHRF-MRVPVSSYSA-N 0 0 197.234 0.283 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)N1CC(O)(CC#N)C1 1116678506 757615714 /nfs/dbraw/zinc/61/57/14/757615714.db2.gz NVEFLSUZHMPBEV-YUMQZZPRSA-N 0 0 194.234 0.129 20 30 ACEDRN C=CCN(C)C(=O)CO[C@H]1CCOC1 1116695779 757615767 /nfs/dbraw/zinc/61/57/67/757615767.db2.gz ZSSXHUJVLSSFTA-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN C#CCCCC(=O)NCc1nc[nH]n1 1116782127 757615886 /nfs/dbraw/zinc/61/58/86/757615886.db2.gz HFHNJQSUSHCEKC-UHFFFAOYSA-N 0 0 192.222 0.224 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N1CC(O)(CC#N)C1 1116678501 757616464 /nfs/dbraw/zinc/61/64/64/757616464.db2.gz NVEFLSUZHMPBEV-HTQZYQBOSA-N 0 0 194.234 0.129 20 30 ACEDRN CC#CC(=O)Nc1cc(CC)nn1C 1116926871 757617773 /nfs/dbraw/zinc/61/77/73/757617773.db2.gz QPMSMVKWBALSDI-UHFFFAOYSA-N 0 0 191.234 0.944 20 30 ACEDRN N#CCC(=O)Nc1nncn1C1CC1 1117159117 757617833 /nfs/dbraw/zinc/61/78/33/757617833.db2.gz SQNPAEOENUYTMC-UHFFFAOYSA-N 0 0 191.194 0.465 20 30 ACEDRN C=CCCC(=O)N1CC(O)(CC#N)C1 1116677872 757618178 /nfs/dbraw/zinc/61/81/78/757618178.db2.gz DRUAOIQALJAGCK-UHFFFAOYSA-N 0 0 194.234 0.440 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N1CC(O)(CC#N)C1 1116678505 757619064 /nfs/dbraw/zinc/61/90/64/757619064.db2.gz NVEFLSUZHMPBEV-SFYZADRCSA-N 0 0 194.234 0.129 20 30 ACEDRN C#CCCCC(=O)N1CC[C@H](CO)C1 1116769618 757619458 /nfs/dbraw/zinc/61/94/58/757619458.db2.gz GSCBSENCRGIILP-JTQLQIEISA-N 0 0 195.262 0.631 20 30 ACEDRN C=CCN(C)C(=O)C[C@H]1COC(=O)C1 1116679828 757620518 /nfs/dbraw/zinc/62/05/18/757620518.db2.gz LWKXHGKKSBOABD-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN N#CCC(=O)N1CC[C@](O)(C2CC2)C1 1116847095 757620523 /nfs/dbraw/zinc/62/05/23/757620523.db2.gz WLBGJKXUGHAVJY-SNVBAGLBSA-N 0 0 194.234 0.273 20 30 ACEDRN CCc1nc(C(=O)NCCC#N)co1 1116849511 757620634 /nfs/dbraw/zinc/62/06/34/757620634.db2.gz ADFUGUFBEFYBHU-UHFFFAOYSA-N 0 0 193.206 0.880 20 30 ACEDRN N#CCCNC(=O)CC1OCCCO1 1116883347 757621108 /nfs/dbraw/zinc/62/11/08/757621108.db2.gz QCFQPXPGBRSHTC-UHFFFAOYSA-N 0 0 198.222 0.169 20 30 ACEDRN C[C@H]1OCCC1N=Nc1ccn(C)n1 1116743613 757621397 /nfs/dbraw/zinc/62/13/97/757621397.db2.gz AMTDAAPPHDWLCL-SSDOTTSWSA-N 0 0 194.238 0.997 20 30 ACEDRN CC(C)=CC(=O)N1CC(O)(CC#N)C1 1116700294 757622137 /nfs/dbraw/zinc/62/21/37/757622137.db2.gz HFSWGSIOGFOUJC-UHFFFAOYSA-N 0 0 194.234 0.440 20 30 ACEDRN C=C[C@H](COC)N1C(=O)N[C@H](C)C1=O 1116788981 757622508 /nfs/dbraw/zinc/62/25/08/757622508.db2.gz QDNSUGORCNFAKD-RNFRBKRXSA-N 0 0 198.222 0.128 20 30 ACEDRN C=CCN(C)C(=O)CO[C@@H]1CCOC1 1116695778 757622652 /nfs/dbraw/zinc/62/26/52/757622652.db2.gz ZSSXHUJVLSSFTA-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN Cc1nn[nH]c1C(=O)NC[C@H](C)C#N 1116859391 757623144 /nfs/dbraw/zinc/62/31/44/757623144.db2.gz GBUVTCDOJLITGR-RXMQYKEDSA-N 0 0 193.210 0.003 20 30 ACEDRN C[C@@H]1OCCC1N=Nc1ccn(C)n1 1116743614 757623249 /nfs/dbraw/zinc/62/32/49/757623249.db2.gz AMTDAAPPHDWLCL-ZETCQYMHSA-N 0 0 194.238 0.997 20 30 ACEDRN N#CCC(=O)N1CC[C@@](O)(C2CC2)C1 1116847090 757623275 /nfs/dbraw/zinc/62/32/75/757623275.db2.gz WLBGJKXUGHAVJY-JTQLQIEISA-N 0 0 194.234 0.273 20 30 ACEDRN C=CCN(C)C(=O)C[C@@H]1COC(=O)C1 1116679829 757623623 /nfs/dbraw/zinc/62/36/23/757623623.db2.gz LWKXHGKKSBOABD-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C=C[C@@H](COC)N1C(=O)N[C@H](C)C1=O 1116788982 757624413 /nfs/dbraw/zinc/62/44/13/757624413.db2.gz QDNSUGORCNFAKD-RQJHMYQMSA-N 0 0 198.222 0.128 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)N1CC(O)(CC#N)C1 1116678504 757624680 /nfs/dbraw/zinc/62/46/80/757624680.db2.gz NVEFLSUZHMPBEV-JGVFFNPUSA-N 0 0 194.234 0.129 20 30 ACEDRN Cc1nn[nH]c1C(=O)N[C@H](C)CC#N 1116742789 757624701 /nfs/dbraw/zinc/62/47/01/757624701.db2.gz IGPFJNBVTTVOQP-RXMQYKEDSA-N 0 0 193.210 0.145 20 30 ACEDRN C#CCCCC(=O)N1CC[C@@H](CO)C1 1116769619 757624923 /nfs/dbraw/zinc/62/49/23/757624923.db2.gz GSCBSENCRGIILP-SNVBAGLBSA-N 0 0 195.262 0.631 20 30 ACEDRN C=Cn1cc(C=Nn2cnnc2)cn1 1116817354 757624997 /nfs/dbraw/zinc/62/49/97/757624997.db2.gz SGUCQWONTBGGNY-UHFFFAOYSA-N 0 0 188.194 0.457 20 30 ACEDRN Cc1nn[nH]c1C(=O)N[C@@H](C)CC#N 1116742790 757625144 /nfs/dbraw/zinc/62/51/44/757625144.db2.gz IGPFJNBVTTVOQP-YFKPBYRVSA-N 0 0 193.210 0.145 20 30 ACEDRN Cc1nn[nH]c1C(=O)NC[C@@H](C)C#N 1116859392 757625255 /nfs/dbraw/zinc/62/52/55/757625255.db2.gz GBUVTCDOJLITGR-YFKPBYRVSA-N 0 0 193.210 0.003 20 30 ACEDRN Cn1ccc(N=NCc2ncc[nH]2)n1 1116759832 757625586 /nfs/dbraw/zinc/62/55/86/757625586.db2.gz QPBXYMMIRPRUIP-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN CC(=NNCCO)c1cc[nH]c(=O)c1 1117705065 757626901 /nfs/dbraw/zinc/62/69/01/757626901.db2.gz OHSUTGXXEKJSLG-UHFFFAOYSA-N 0 0 195.222 0.093 20 30 ACEDRN CC#CCCNC(=O)[C@@]1(F)CCOC1 1117450469 757626987 /nfs/dbraw/zinc/62/69/87/757626987.db2.gz WTMSBDXPCXNRTI-SNVBAGLBSA-N 0 0 199.225 0.645 20 30 ACEDRN N#CCCCC(=O)NCc1ncc[nH]1 1117691573 757627132 /nfs/dbraw/zinc/62/71/32/757627132.db2.gz LNJOAJNQGLHHSQ-UHFFFAOYSA-N 0 0 192.222 0.720 20 30 ACEDRN N#CCCNC(=O)CCc1ncc[nH]1 1117462879 757627385 /nfs/dbraw/zinc/62/73/85/757627385.db2.gz BVCRAUHLFNMSPN-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@]1(F)CCOC1 1117669620 757628487 /nfs/dbraw/zinc/62/84/87/757628487.db2.gz NFGAHDLOIUENPV-SCZZXKLOSA-N 0 0 199.225 0.643 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@]1(F)CCOC1 1117669618 757628724 /nfs/dbraw/zinc/62/87/24/757628724.db2.gz NFGAHDLOIUENPV-PSASIEDQSA-N 0 0 199.225 0.643 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NCC#CC 1117693573 757629050 /nfs/dbraw/zinc/62/90/50/757629050.db2.gz VQOOYCCQQKZFDE-VIFPVBQESA-N 0 0 196.250 0.510 20 30 ACEDRN N#CCCCC(=O)NCCOC(N)=O 1117659308 757631099 /nfs/dbraw/zinc/63/10/99/757631099.db2.gz ZPOXHFNVIXHCKO-UHFFFAOYSA-N 0 0 199.210 0.306 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@]1(F)CCOC1 1117669623 757631748 /nfs/dbraw/zinc/63/17/48/757631748.db2.gz NFGAHDLOIUENPV-WPRPVWTQSA-N 0 0 199.225 0.643 20 30 ACEDRN C=C(C)CNC(=O)Cc1nnc(C)o1 1117710432 757631904 /nfs/dbraw/zinc/63/19/04/757631904.db2.gz WIEJPMBTVRISCF-UHFFFAOYSA-N 0 0 195.222 0.613 20 30 ACEDRN N#CCCCC(=O)N1CCC(O)CC1 1117667267 757633085 /nfs/dbraw/zinc/63/30/85/757633085.db2.gz USWNAQSYIIKADF-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@]1(F)CCOC1 1117669621 757634013 /nfs/dbraw/zinc/63/40/13/757634013.db2.gz NFGAHDLOIUENPV-WCBMZHEXSA-N 0 0 199.225 0.643 20 30 ACEDRN N#CCC1(O)CN(Cc2ccon2)C1 1117702970 757634157 /nfs/dbraw/zinc/63/41/57/757634157.db2.gz RBVBKBLATXFFRS-UHFFFAOYSA-N 0 0 193.206 0.135 20 30 ACEDRN CC#CCCNC(=O)[C@]1(F)CCOC1 1117450468 757636453 /nfs/dbraw/zinc/63/64/53/757636453.db2.gz WTMSBDXPCXNRTI-JTQLQIEISA-N 0 0 199.225 0.645 20 30 ACEDRN C=C[C@H](COC)NC(=O)NCC#CC 1117693571 757636680 /nfs/dbraw/zinc/63/66/80/757636680.db2.gz VQOOYCCQQKZFDE-SECBINFHSA-N 0 0 196.250 0.510 20 30 ACEDRN N#CCNC(=O)CCc1ncccn1 1117666666 757637363 /nfs/dbraw/zinc/63/73/63/757637363.db2.gz YJJBXRVKXDKBOV-UHFFFAOYSA-N 0 0 190.206 0.049 20 30 ACEDRN C#CCCCC(=O)NCCOCC 308196473 572938528 /nfs/dbraw/zinc/93/85/28/572938528.db2.gz SPZVZZQLNRMVJP-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN COCCCn1cncc(C#N)c1=O 1117630311 757638548 /nfs/dbraw/zinc/63/85/48/757638548.db2.gz XAUAOTXYFFACNZ-UHFFFAOYSA-N 0 0 193.206 0.151 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@]1(F)CCOC1 1117820710 757641082 /nfs/dbraw/zinc/64/10/82/757641082.db2.gz SUKZFRQTLZJLCA-SNVBAGLBSA-N 0 0 199.225 0.643 20 30 ACEDRN C=CCCC(=O)N[C@H](CO)C1CC1 308195670 572938580 /nfs/dbraw/zinc/93/85/80/572938580.db2.gz SAPIKZCNLXHALK-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN CC#CC(=O)NC[C@@H](CCC)OC 1117820789 757641056 /nfs/dbraw/zinc/64/10/56/757641056.db2.gz HYAJSDZOTHTNEO-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@]1(F)CCOC1 1117820709 757641452 /nfs/dbraw/zinc/64/14/52/757641452.db2.gz SUKZFRQTLZJLCA-JTQLQIEISA-N 0 0 199.225 0.643 20 30 ACEDRN CC#CC(=O)NC[C@H](CCC)OC 1117820790 757641481 /nfs/dbraw/zinc/64/14/81/757641481.db2.gz HYAJSDZOTHTNEO-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CC/C=C/CNC(=O)C=NOC 1117774428 757641652 /nfs/dbraw/zinc/64/16/52/757641652.db2.gz QWZVXAYZYPXFRZ-XTEAPGJRSA-N 0 0 170.212 0.701 20 30 ACEDRN C#CCN(CC1CC1)[C@H]1CCOC1=O 1117934765 757648700 /nfs/dbraw/zinc/64/87/00/757648700.db2.gz UXKJIOCTHLFIGT-JTQLQIEISA-N 0 0 193.246 0.647 20 30 ACEDRN CC/C=C\CNC(=O)C=NOC 1117774427 757649861 /nfs/dbraw/zinc/64/98/61/757649861.db2.gz QWZVXAYZYPXFRZ-HUIADDBUSA-N 0 0 170.212 0.701 20 30 ACEDRN C#CCN(CC1CC1)[C@@H]1CCOC1=O 1117934766 757651848 /nfs/dbraw/zinc/65/18/48/757651848.db2.gz UXKJIOCTHLFIGT-SNVBAGLBSA-N 0 0 193.246 0.647 20 30 ACEDRN CCC(=O)N1CC[C@](O)(CC#N)C1 1118279942 757664641 /nfs/dbraw/zinc/66/46/41/757664641.db2.gz OORYCTXZJNXLOU-SECBINFHSA-N 0 0 182.223 0.273 20 30 ACEDRN CC#CCN[C@H](C(=O)OCC)C1CC1 1118224845 757666328 /nfs/dbraw/zinc/66/63/28/757666328.db2.gz RMBHVLZOKMWTCG-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCN[C@@H](C(=O)OCC)C1CC1 1118224846 757668703 /nfs/dbraw/zinc/66/87/03/757668703.db2.gz RMBHVLZOKMWTCG-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CCC(=O)N1CC[C@@](O)(CC#N)C1 1118279943 757670973 /nfs/dbraw/zinc/67/09/73/757670973.db2.gz OORYCTXZJNXLOU-VIFPVBQESA-N 0 0 182.223 0.273 20 30 ACEDRN N#CCNCc1cn(C2CC2)nn1 1118352078 757671463 /nfs/dbraw/zinc/67/14/63/757671463.db2.gz VIOAGIRHVHRSSU-UHFFFAOYSA-N 0 0 177.211 0.226 20 30 ACEDRN C#CCCCC(=O)OCc1nc[nH]n1 1118397649 757675670 /nfs/dbraw/zinc/67/56/70/757675670.db2.gz UQVDWYGJPAFHOR-UHFFFAOYSA-N 0 0 193.206 0.651 20 30 ACEDRN CCn1ccc(CC(=O)NCC#N)n1 1118304058 757672747 /nfs/dbraw/zinc/67/27/47/757672747.db2.gz VKXPZZFVAVFFRM-UHFFFAOYSA-N 0 0 192.222 0.085 20 30 ACEDRN C=CCN(CCOC)Cc1nc[nH]n1 1118496706 757681474 /nfs/dbraw/zinc/68/14/74/757681474.db2.gz FYWXNYKUSSELBJ-UHFFFAOYSA-N 0 0 196.254 0.439 20 30 ACEDRN COCC#CC(=O)Nc1nccs1 1118547149 757682243 /nfs/dbraw/zinc/68/22/43/757682243.db2.gz SOJAXOKQCFSSGL-UHFFFAOYSA-N 0 0 196.231 0.731 20 30 ACEDRN COCC#CC(=O)N1CCCC1 1118543477 757682947 /nfs/dbraw/zinc/68/29/47/757682947.db2.gz MOINNKIGPAAQEW-UHFFFAOYSA-N 0 0 167.208 0.259 20 30 ACEDRN COCC#CC(=O)NC(C)(C)C 1118551510 757683036 /nfs/dbraw/zinc/68/30/36/757683036.db2.gz MKEKRASDFHXFON-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN CN(Cc1nc[nH]n1)CC(C)(C)C#N 1118499966 757683944 /nfs/dbraw/zinc/68/39/44/757683944.db2.gz AJFSWLFFEOPELF-UHFFFAOYSA-N 0 0 193.254 0.786 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@H](OC)C1 1118548164 757684455 /nfs/dbraw/zinc/68/44/55/757684455.db2.gz AQFWVQFLQNKZLA-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1nc[nH]n1 1118557911 757684691 /nfs/dbraw/zinc/68/46/91/757684691.db2.gz UBXMOZLCVSOQSK-ZETCQYMHSA-N 0 0 179.227 0.396 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1nc[nH]n1 1118557902 757685781 /nfs/dbraw/zinc/68/57/81/757685781.db2.gz UBXMOZLCVSOQSK-SSDOTTSWSA-N 0 0 179.227 0.396 20 30 ACEDRN COCC#CC(=O)N1CCSCC1 1118554853 757686845 /nfs/dbraw/zinc/68/68/45/757686845.db2.gz OXXBRMGAZJCYLF-UHFFFAOYSA-N 0 0 199.275 0.212 20 30 ACEDRN CCCCN(C)C(=O)C#CCOC 1118551529 757688360 /nfs/dbraw/zinc/68/83/60/757688360.db2.gz MUUGILURTZDJHE-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C=C1CCN(Cc2nc[nH]n2)CC1 1118557759 757689427 /nfs/dbraw/zinc/68/94/27/757689427.db2.gz RXXMVQISTSSPPW-UHFFFAOYSA-N 0 0 178.239 0.957 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@H](OC)C1 1118548162 757690781 /nfs/dbraw/zinc/69/07/81/757690781.db2.gz AQFWVQFLQNKZLA-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCN(Cc1cnon1)CC1CC1 1118557090 757691448 /nfs/dbraw/zinc/69/14/48/757691448.db2.gz NHNNMCLHCOUZIP-UHFFFAOYSA-N 0 0 191.234 0.915 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H]1CCOC1 1118634179 757696280 /nfs/dbraw/zinc/69/62/80/757696280.db2.gz LVRAPHBTKSNMCE-SNVBAGLBSA-N 0 0 195.262 0.799 20 30 ACEDRN C[C@@H](CO)NN=Cc1cccnc1 308221509 573011462 /nfs/dbraw/zinc/01/14/62/573011462.db2.gz CHEWUVANILURIA-QMMMGPOBSA-N 0 0 179.223 0.386 20 30 ACEDRN COCC#CC(=O)NCCC(C)C 1118605456 757699193 /nfs/dbraw/zinc/69/91/93/757699193.db2.gz MAVTVQUQFNXIIK-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN CCCCNC(=O)C#CCOC 1118605603 757700184 /nfs/dbraw/zinc/70/01/84/757700184.db2.gz OJZHSIGEYGEFRE-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN COCC#CC(=O)N(C)CC(C)C 1118614200 757700395 /nfs/dbraw/zinc/70/03/95/757700395.db2.gz MWLMNIFCVTUYKM-UHFFFAOYSA-N 0 0 183.251 0.751 20 30 ACEDRN CCC(CC)NC(=O)C#CCOC 1118605209 757700440 /nfs/dbraw/zinc/70/04/40/757700440.db2.gz FLNFHQCEKPDAGE-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C=CC[C@H](C)NC(=O)C#CCOC 1118612810 757700821 /nfs/dbraw/zinc/70/08/21/757700821.db2.gz RCPPXWRDTJXCGO-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN CCN(C(=O)C#CCOC)C(C)C 1118570834 757701060 /nfs/dbraw/zinc/70/10/60/757701060.db2.gz VQPDNQPQKARQFT-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C#CCOC 1118612809 757701204 /nfs/dbraw/zinc/70/12/04/757701204.db2.gz RCPPXWRDTJXCGO-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NCc1nc[nH]n1 1118564542 757701612 /nfs/dbraw/zinc/70/16/12/757701612.db2.gz PCQPKZXGFWSDIK-SFYZADRCSA-N 0 0 194.238 0.238 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H]1CCOC1 1118634178 757701714 /nfs/dbraw/zinc/70/17/14/757701714.db2.gz LVRAPHBTKSNMCE-JTQLQIEISA-N 0 0 195.262 0.799 20 30 ACEDRN COCC#CC(=O)N(C)C(C)C 1118613897 757702197 /nfs/dbraw/zinc/70/21/97/757702197.db2.gz JUJXYZCGRLCBPP-UHFFFAOYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCCCC(=O)NC[C@@H](O)CC 308223395 573017347 /nfs/dbraw/zinc/01/73/47/573017347.db2.gz MDXYWFZJWKLRSU-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCCOC(=O)N[C@H](C=C)COC 1118815022 757704572 /nfs/dbraw/zinc/70/45/72/757704572.db2.gz HGZCPILPCAKLKO-SECBINFHSA-N 0 0 197.234 0.937 20 30 ACEDRN COCC#CC(=O)N1CCC[C@@H](F)C1 1118715276 757704927 /nfs/dbraw/zinc/70/49/27/757704927.db2.gz ZQNFEEJTZZWLSR-SECBINFHSA-N 0 0 199.225 0.597 20 30 ACEDRN C=CC(C)(C)CNC(=O)C#CCOC 1118768571 757704953 /nfs/dbraw/zinc/70/49/53/757704953.db2.gz WGZKEULVBJEAOU-UHFFFAOYSA-N 0 0 195.262 0.965 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@H]1CCOC1 1118746476 757705486 /nfs/dbraw/zinc/70/54/86/757705486.db2.gz CBRDWOUDLIVJHB-PSASIEDQSA-N 0 0 199.250 0.076 20 30 ACEDRN CC[C@@H]1C[C@H]1NC(=O)C#CCOC 1118759139 757707106 /nfs/dbraw/zinc/70/71/06/757707106.db2.gz KAJHDPLWKWCITB-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN COCC#CC(=O)N1CC[C@H](C)[C@@H]1C 1118716085 757707283 /nfs/dbraw/zinc/70/72/83/757707283.db2.gz IHTAFPWZGLWSEJ-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN COCC#CC(=O)N1CC[C@H]2C[C@H]2C1 1118733928 757707350 /nfs/dbraw/zinc/70/73/50/757707350.db2.gz RUZCIKOPGOXPMT-UWVGGRQHSA-N 0 0 193.246 0.505 20 30 ACEDRN N#CCC(=O)N1Cc2cccnc2C1 1118793875 757707636 /nfs/dbraw/zinc/70/76/36/757707636.db2.gz PSQMTDFDBYZLAU-UHFFFAOYSA-N 0 0 187.202 0.837 20 30 ACEDRN C#CCNC(=O)c1nn(C)cc1Cl 1118804251 757707688 /nfs/dbraw/zinc/70/76/88/757707688.db2.gz DLUVXINFBXPHSN-UHFFFAOYSA-N 0 0 197.625 0.437 20 30 ACEDRN COCC#CC(=O)N(C)C[C@@H](C)OC 1118764632 757708107 /nfs/dbraw/zinc/70/81/07/757708107.db2.gz WSNPTYBUAOKBSV-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN COCC#CC(=O)N[C@@H](C)[C@H](C)OC 1118759944 757708476 /nfs/dbraw/zinc/70/84/76/757708476.db2.gz WLADYFZGIWJUJX-IUCAKERBSA-N 0 0 199.250 0.176 20 30 ACEDRN CC[C@H](NC(=O)C#CCOC)C1CC1 1118789331 757708645 /nfs/dbraw/zinc/70/86/45/757708645.db2.gz OADPESVBDVPOIA-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C=C=CCNC(=O)C#CCOC 1118768936 757708796 /nfs/dbraw/zinc/70/87/96/757708796.db2.gz KMARFLQDAOAIOU-UHFFFAOYSA-N 0 0 165.192 0.094 20 30 ACEDRN COCC#CC(=O)N[C@@H](C)[C@@H](C)OC 1118759943 757708949 /nfs/dbraw/zinc/70/89/49/757708949.db2.gz WLADYFZGIWJUJX-DTWKUNHWSA-N 0 0 199.250 0.176 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@@H]1CCOC1 1118746478 757709426 /nfs/dbraw/zinc/70/94/26/757709426.db2.gz CBRDWOUDLIVJHB-WCBMZHEXSA-N 0 0 199.250 0.076 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)Cc1c[nH]cn1 1118721416 757709892 /nfs/dbraw/zinc/70/98/92/757709892.db2.gz RNEQXXVNERTLTA-SSDOTTSWSA-N 0 0 192.222 0.528 20 30 ACEDRN COCC#CC(=O)N1CC[C@H](C)[C@H]1C 1118716086 757710057 /nfs/dbraw/zinc/71/00/57/757710057.db2.gz IHTAFPWZGLWSEJ-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN N#CCCCNC(=O)Cc1ncc[nH]1 1118755125 757710152 /nfs/dbraw/zinc/71/01/52/757710152.db2.gz RACRDRFQGMNUAK-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN COCC#CC(=O)NC1(C)CC=CC1 1118776407 757710257 /nfs/dbraw/zinc/71/02/57/757710257.db2.gz UNLBJCLBQNTDED-UHFFFAOYSA-N 0 0 193.246 0.861 20 30 ACEDRN CC[C@H](C#N)NC(=O)Cc1ncc[nH]1 1118755568 757710428 /nfs/dbraw/zinc/71/04/28/757710428.db2.gz YAWKTKFCJSPAEP-SSDOTTSWSA-N 0 0 192.222 0.371 20 30 ACEDRN COCC#CC(=O)N1CC[C@@H](C)[C@H]1C 1118716084 757711058 /nfs/dbraw/zinc/71/10/58/757711058.db2.gz IHTAFPWZGLWSEJ-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@H]1CCOC1 1118746477 757711902 /nfs/dbraw/zinc/71/19/02/757711902.db2.gz CBRDWOUDLIVJHB-SCZZXKLOSA-N 0 0 199.250 0.076 20 30 ACEDRN CC[C@@H](NC(=O)C#CCOC)C1CC1 1118789333 757712356 /nfs/dbraw/zinc/71/23/56/757712356.db2.gz OADPESVBDVPOIA-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C=C)COC 1118815023 757712654 /nfs/dbraw/zinc/71/26/54/757712654.db2.gz HGZCPILPCAKLKO-VIFPVBQESA-N 0 0 197.234 0.937 20 30 ACEDRN COCC#CC(=O)N1CC[C@@H]2C[C@@H]2C1 1118733924 757712739 /nfs/dbraw/zinc/71/27/39/757712739.db2.gz RUZCIKOPGOXPMT-NXEZZACHSA-N 0 0 193.246 0.505 20 30 ACEDRN N#CCCCC(=O)NC/C=C/CO 1118782997 757712758 /nfs/dbraw/zinc/71/27/58/757712758.db2.gz ZDBRXHZYYBSREN-ONEGZZNKSA-N 0 0 182.223 0.345 20 30 ACEDRN COCC#CC(=O)N1CCC[C@H](F)C1 1118715277 757713027 /nfs/dbraw/zinc/71/30/27/757713027.db2.gz ZQNFEEJTZZWLSR-VIFPVBQESA-N 0 0 199.225 0.597 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)Cc1c[nH]cn1 1118721417 757713590 /nfs/dbraw/zinc/71/35/90/757713590.db2.gz RNEQXXVNERTLTA-ZETCQYMHSA-N 0 0 192.222 0.528 20 30 ACEDRN COCC#CC(=O)NC1CC=CC1 1118765331 757713876 /nfs/dbraw/zinc/71/38/76/757713876.db2.gz ZNOOHDCBLHZINN-UHFFFAOYSA-N 0 0 179.219 0.471 20 30 ACEDRN COCC#CC(=O)N1CC[C@@H](C)[C@@H]1C 1118716087 757713910 /nfs/dbraw/zinc/71/39/10/757713910.db2.gz IHTAFPWZGLWSEJ-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@@H]1CCOC1 1118746479 757714340 /nfs/dbraw/zinc/71/43/40/757714340.db2.gz CBRDWOUDLIVJHB-WPRPVWTQSA-N 0 0 199.250 0.076 20 30 ACEDRN COCC#CC(=O)N(C)C[C@H](C)OC 1118764633 757714609 /nfs/dbraw/zinc/71/46/09/757714609.db2.gz WSNPTYBUAOKBSV-VIFPVBQESA-N 0 0 199.250 0.130 20 30 ACEDRN N#CCCCC(=O)NC/C=C\CO 1118782994 757715162 /nfs/dbraw/zinc/71/51/62/757715162.db2.gz ZDBRXHZYYBSREN-ARJAWSKDSA-N 0 0 182.223 0.345 20 30 ACEDRN CCN(CC#N)C(=O)OCCF 1118869746 757718108 /nfs/dbraw/zinc/71/81/08/757718108.db2.gz TUQAPNPJUXTVQI-UHFFFAOYSA-N 0 0 174.175 0.938 20 30 ACEDRN C#CC(=O)N(CC)C[C@H]1CCOC1 308484974 573020782 /nfs/dbraw/zinc/02/07/82/573020782.db2.gz OSWGGAPSAYMNMK-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C=CCn1cc(CCNC(C)=O)nn1 1118979801 757718362 /nfs/dbraw/zinc/71/83/62/757718362.db2.gz XTMUTIYSBIFJPC-UHFFFAOYSA-N 0 0 194.238 0.143 20 30 ACEDRN COCC#CC(=O)N1C[C@H]2C[C@H]2C1 1118944487 757720503 /nfs/dbraw/zinc/72/05/03/757720503.db2.gz ZWFRJMBNQQRPBJ-DTORHVGOSA-N 0 0 179.219 0.115 20 30 ACEDRN C#CCNC(=O)c1cnn(C2CC2)c1 1118905148 757721675 /nfs/dbraw/zinc/72/16/75/757721675.db2.gz GZWYOENXEFDMNC-UHFFFAOYSA-N 0 0 189.218 0.581 20 30 ACEDRN Cc1ccnn1CC(=O)OCC#N 1118907487 757722976 /nfs/dbraw/zinc/72/29/76/757722976.db2.gz SFWVLLOBMJPNDC-UHFFFAOYSA-N 0 0 179.179 0.258 20 30 ACEDRN N#CC1(NC(=O)CCCCO)CCC1 1118982422 757725265 /nfs/dbraw/zinc/72/52/65/757725265.db2.gz MWOBWBGIFBDZNZ-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN C=CC[N@H+]1CC[C@H](C(=O)[O-])[C@H]1C 86258738 957963812 /nfs/dbraw/zinc/96/38/12/957963812.db2.gz UEHGPYXAQHWTHI-SFYZADRCSA-N 0 0 169.224 0.967 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C 86258737 957964174 /nfs/dbraw/zinc/96/41/74/957964174.db2.gz UEHGPYXAQHWTHI-JGVFFNPUSA-N 0 0 169.224 0.967 20 30 ACEDRN C=CC[N@H+]1CC[C@H](C(=O)[O-])[C@@H]1C 86258740 957964207 /nfs/dbraw/zinc/96/42/07/957964207.db2.gz UEHGPYXAQHWTHI-YUMQZZPRSA-N 0 0 169.224 0.967 20 30 ACEDRN C#CC(C)(C)[N@H+](C)CCC(=O)[O-] 1588367142 957964362 /nfs/dbraw/zinc/96/43/62/957964362.db2.gz JTBDUJXTFGCDTE-UHFFFAOYSA-N 0 0 169.224 0.805 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](C(=O)[O-])[C@H]1C 86258736 957964654 /nfs/dbraw/zinc/96/46/54/957964654.db2.gz UEHGPYXAQHWTHI-HTQZYQBOSA-N 0 0 169.224 0.967 20 30 ACEDRN COCC#CC(=O)N[C@H]1CC12CCC2 1119057831 757727836 /nfs/dbraw/zinc/72/78/36/757727836.db2.gz XXTMMCXLUACTDI-VIFPVBQESA-N 0 0 193.246 0.695 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CC12CCC2 1119057554 757727991 /nfs/dbraw/zinc/72/79/91/757727991.db2.gz OTTZCDBOPGHJGK-MRVPVSSYSA-N 0 0 181.235 0.594 20 30 ACEDRN CC#CC[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H]1C 86270026 957967353 /nfs/dbraw/zinc/96/73/53/957967353.db2.gz AUYBJEJOCBSKHD-DTWKUNHWSA-N 0 0 181.235 0.805 20 30 ACEDRN CC#CC[N@@H+]1CC[C@H](C(=O)[O-])[C@@H]1C 86270025 957967531 /nfs/dbraw/zinc/96/75/31/957967531.db2.gz AUYBJEJOCBSKHD-IUCAKERBSA-N 0 0 181.235 0.805 20 30 ACEDRN CCON(CC)C(=O)C#CCOC 1119055592 757731217 /nfs/dbraw/zinc/73/12/17/757731217.db2.gz YFOLYHBNFLIVBY-UHFFFAOYSA-N 0 0 185.223 0.436 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CC12CCC2 1119057830 757734376 /nfs/dbraw/zinc/73/43/76/757734376.db2.gz XXTMMCXLUACTDI-SECBINFHSA-N 0 0 193.246 0.695 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CC12CCC2 1119057555 757734838 /nfs/dbraw/zinc/73/48/38/757734838.db2.gz OTTZCDBOPGHJGK-QMMMGPOBSA-N 0 0 181.235 0.594 20 30 ACEDRN COCC#CC(=O)NCCOC(C)C 1119042212 757735306 /nfs/dbraw/zinc/73/53/06/757735306.db2.gz KZQBKSWUTLVUSD-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@H]([NH2+]CCC(=O)[O-])[C@H]1CCCO1 1588385939 957974398 /nfs/dbraw/zinc/97/43/98/957974398.db2.gz LNCMOTHBIDFKBW-DTWKUNHWSA-N 0 0 197.234 0.232 20 30 ACEDRN C#C[C@@H]([NH2+]CCC(=O)[O-])[C@H]1CCCO1 1588385941 957974483 /nfs/dbraw/zinc/97/44/83/957974483.db2.gz LNCMOTHBIDFKBW-RKDXNWHRSA-N 0 0 197.234 0.232 20 30 ACEDRN C#C[C@@H]([NH2+]CCC(=O)[O-])[C@@H]1CCCO1 1588385938 957974674 /nfs/dbraw/zinc/97/46/74/957974674.db2.gz LNCMOTHBIDFKBW-BDAKNGLRSA-N 0 0 197.234 0.232 20 30 ACEDRN C#C[C@H]([NH2+]CCC(=O)[O-])[C@@H]1CCCO1 1588385940 957974872 /nfs/dbraw/zinc/97/48/72/957974872.db2.gz LNCMOTHBIDFKBW-IUCAKERBSA-N 0 0 197.234 0.232 20 30 ACEDRN CON=CC(=O)N1C[C@@H](C)C[C@H]1C 308484910 573023442 /nfs/dbraw/zinc/02/34/42/573023442.db2.gz OROQMCIUGYILNQ-JGVFFNPUSA-N 0 0 184.239 0.876 20 30 ACEDRN C#CC(=O)N(CC)C[C@@H]1CCOC1 308484975 573023459 /nfs/dbraw/zinc/02/34/59/573023459.db2.gz OSWGGAPSAYMNMK-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN N#CCn1cc(C[C@@H](O)C2CC2)nn1 1119273390 757739766 /nfs/dbraw/zinc/73/97/66/757739766.db2.gz PFWVZHSBZXALRF-SECBINFHSA-N 0 0 192.222 0.115 20 30 ACEDRN C#C[C@H](CC)[NH2+]C1CC(C(=O)[O-])C1 1588386831 957982638 /nfs/dbraw/zinc/98/26/38/957982638.db2.gz CWFHUSKEYLRGTG-QJAFJHJLSA-N 0 0 181.235 0.851 20 30 ACEDRN C#C[C@@H](CC)[NH2+]C1CC(C(=O)[O-])C1 1588386829 957982741 /nfs/dbraw/zinc/98/27/41/957982741.db2.gz CWFHUSKEYLRGTG-MGURRDGZSA-N 0 0 181.235 0.851 20 30 ACEDRN COCC1CN(C(=O)C(C)(C)C#N)C1 1119270754 757743409 /nfs/dbraw/zinc/74/34/09/757743409.db2.gz OVNMSIMGZJNOON-UHFFFAOYSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@H](O)c1cn(CC2(C#N)CC2)nn1 1119279489 757743948 /nfs/dbraw/zinc/74/39/48/757743948.db2.gz GBPZQEPTPNPMFR-ZETCQYMHSA-N 0 0 192.222 0.635 20 30 ACEDRN C[C@@H]1COCC1=NN1CCC1 1119299642 757744866 /nfs/dbraw/zinc/74/48/66/757744866.db2.gz VJRVSBKJTXKURD-SSDOTTSWSA-N 0 0 154.213 0.714 20 30 ACEDRN N#CCn1cc(C[C@H](O)C2CC2)nn1 1119273391 757746428 /nfs/dbraw/zinc/74/64/28/757746428.db2.gz PFWVZHSBZXALRF-VIFPVBQESA-N 0 0 192.222 0.115 20 30 ACEDRN N#CCn1cc([C@@H](O)C2CC2)nn1 1119273610 757748588 /nfs/dbraw/zinc/74/85/88/757748588.db2.gz WAZLJIPSLNLZHD-QMMMGPOBSA-N 0 0 178.195 0.245 20 30 ACEDRN C#CCN(CC(C)=O)CC1CC1 1119252691 757748736 /nfs/dbraw/zinc/74/87/36/757748736.db2.gz MLNSCBNCVZBUCP-UHFFFAOYSA-N 0 0 165.236 0.921 20 30 ACEDRN C[C@H]1COCC1=NN1CCC1 1119299643 757749141 /nfs/dbraw/zinc/74/91/41/757749141.db2.gz VJRVSBKJTXKURD-ZETCQYMHSA-N 0 0 154.213 0.714 20 30 ACEDRN N#CCn1cc([C@H](O)C2CC2)nn1 1119273609 757749610 /nfs/dbraw/zinc/74/96/10/757749610.db2.gz WAZLJIPSLNLZHD-MRVPVSSYSA-N 0 0 178.195 0.245 20 30 ACEDRN C[C@@H](O)c1cn(CC2(C#N)CC2)nn1 1119279488 757750013 /nfs/dbraw/zinc/75/00/13/757750013.db2.gz GBPZQEPTPNPMFR-SSDOTTSWSA-N 0 0 192.222 0.635 20 30 ACEDRN C#CC(C)(C)[N@H+](C)CC(=O)[O-] 1588388230 957991745 /nfs/dbraw/zinc/99/17/45/957991745.db2.gz QMGHMGJYWDSDHG-UHFFFAOYSA-N 0 0 155.197 0.415 20 30 ACEDRN CC[C@@](C)([NH2+]CCC#N)C(=O)[O-] 86799589 957992959 /nfs/dbraw/zinc/99/29/59/957992959.db2.gz DBHRZECYSRIVOY-MRVPVSSYSA-N 0 0 170.212 0.743 20 30 ACEDRN CC#CC[NH2+][C@@](C)(CC)C(=O)[O-] 86799760 957993669 /nfs/dbraw/zinc/99/36/69/957993669.db2.gz ARHZZAIFKPWEIR-VIFPVBQESA-N 0 0 169.224 0.853 20 30 ACEDRN C#CCC[NH2+][C@](C)(CC)C(=O)[O-] 86799621 957993712 /nfs/dbraw/zinc/99/37/12/957993712.db2.gz IARBGIUOPORENB-SECBINFHSA-N 0 0 169.224 0.853 20 30 ACEDRN COCC1CN(C(=O)[C@H](C)C#N)C1 1119328982 757753805 /nfs/dbraw/zinc/75/38/05/757753805.db2.gz YESBFYSDADGFOT-SSDOTTSWSA-N 0 0 182.223 0.251 20 30 ACEDRN C#CCC[NH2+][C@@](C)(CC)C(=O)[O-] 86799619 957994204 /nfs/dbraw/zinc/99/42/04/957994204.db2.gz IARBGIUOPORENB-VIFPVBQESA-N 0 0 169.224 0.853 20 30 ACEDRN CC[C@](C)([NH2+]CCC#N)C(=O)[O-] 86799587 957994522 /nfs/dbraw/zinc/99/45/22/957994522.db2.gz DBHRZECYSRIVOY-QMMMGPOBSA-N 0 0 170.212 0.743 20 30 ACEDRN C=CCCC(=O)Nc1nnnn1CC 1119407845 757755481 /nfs/dbraw/zinc/75/54/81/757755481.db2.gz HSKIFHPNDDCHBA-UHFFFAOYSA-N 0 0 195.226 0.598 20 30 ACEDRN Cc1nnn(N=Cc2c[nH]cn2)c1C 1119358349 757756600 /nfs/dbraw/zinc/75/66/00/757756600.db2.gz SWRWEAUOXBLMDZ-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN C#CCNN=C1CCc2cccnc21 1119356369 757757195 /nfs/dbraw/zinc/75/71/95/757757195.db2.gz HQMZFOMLWXUKRX-UHFFFAOYSA-N 0 0 185.230 0.955 20 30 ACEDRN C#CCNC(=O)N[C@H](CC)COC 308237503 573039275 /nfs/dbraw/zinc/03/92/75/573039275.db2.gz RJTVJNDBXVODJD-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN CC1(O)CCN(C(=O)CC#N)CC1 88023173 573039286 /nfs/dbraw/zinc/03/92/86/573039286.db2.gz OVLMDUHXKFUOCV-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN COCC1CN(C(=O)[C@@H](C)C#N)C1 1119329022 757764081 /nfs/dbraw/zinc/76/40/81/757764081.db2.gz YESBFYSDADGFOT-ZETCQYMHSA-N 0 0 182.223 0.251 20 30 ACEDRN CC#CCC[C@@H]([NH3+])C(=O)[O-] 104584531 573042056 /nfs/dbraw/zinc/04/20/56/573042056.db2.gz OBQXZIIDERZXRX-ZCFIWIBFSA-N 0 0 141.170 0.202 20 30 ACEDRN C=C1CN(C(=O)CO[C@@H]2CCOC2)C1 1119520876 757767729 /nfs/dbraw/zinc/76/77/29/757767729.db2.gz VQSYBJRBISKQIY-SECBINFHSA-N 0 0 197.234 0.190 20 30 ACEDRN C#CCNC(=O)NCCCC(F)F 1119555710 757770662 /nfs/dbraw/zinc/77/06/62/757770662.db2.gz QZNPKMJDAZJXLC-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN C[C@H](C#N)CNC(=O)Cc1c[nH]cn1 1119526320 757771815 /nfs/dbraw/zinc/77/18/15/757771815.db2.gz ASIVMJFLWPLWBD-SSDOTTSWSA-N 0 0 192.222 0.228 20 30 ACEDRN C=C1CN(C(=O)CO[C@H]2CCOC2)C1 1119520878 757771997 /nfs/dbraw/zinc/77/19/97/757771997.db2.gz VQSYBJRBISKQIY-VIFPVBQESA-N 0 0 197.234 0.190 20 30 ACEDRN Cc1n[nH]nc1NC(=O)[C@@H](C)C#N 1119519921 757772916 /nfs/dbraw/zinc/77/29/16/757772916.db2.gz COYAUJGSMNWBDW-BYPYZUCNSA-N 0 0 179.183 0.211 20 30 ACEDRN N#CCCCC(=O)N[C@H]1CCOC1=O 1119483500 757774157 /nfs/dbraw/zinc/77/41/57/757774157.db2.gz BDPSGDVBCHTEIJ-ZETCQYMHSA-N 0 0 196.206 0.112 20 30 ACEDRN C[C@@H](C#N)CNC(=O)Cc1c[nH]cn1 1119526321 757774417 /nfs/dbraw/zinc/77/44/17/757774417.db2.gz ASIVMJFLWPLWBD-ZETCQYMHSA-N 0 0 192.222 0.228 20 30 ACEDRN Cc1n[nH]nc1NC(=O)[C@H](C)C#N 1119519922 757774678 /nfs/dbraw/zinc/77/46/78/757774678.db2.gz COYAUJGSMNWBDW-SCSAIBSYSA-N 0 0 179.183 0.211 20 30 ACEDRN C=CCS(=O)(=O)Cc1ncccn1 1119560023 757775453 /nfs/dbraw/zinc/77/54/53/757775453.db2.gz MJVFIFKJOSVYKH-UHFFFAOYSA-N 0 0 198.247 0.577 20 30 ACEDRN N#CCOC(=O)C[C@H]1CCCOC1 308248627 573049999 /nfs/dbraw/zinc/04/99/99/573049999.db2.gz ZTFCPHZXDPIQEM-MRVPVSSYSA-N 0 0 183.207 0.870 20 30 ACEDRN C#CCSCC(=O)N1C[C@H]2C[C@H]2C1 1119491789 757776376 /nfs/dbraw/zinc/77/63/76/757776376.db2.gz JNXZQFQUYCDOLG-DTORHVGOSA-N 0 0 195.287 0.831 20 30 ACEDRN C=CCn1nnnc1N(CC)CC 1119560150 757778736 /nfs/dbraw/zinc/77/87/36/757778736.db2.gz OUGOODPOKXBXQL-UHFFFAOYSA-N 0 0 181.243 0.705 20 30 ACEDRN C#CC[C@H]1CC[N@@H+]([C@@H](C)C(=O)[O-])C1 1588391300 958021993 /nfs/dbraw/zinc/02/19/93/958021993.db2.gz DVOLNQKSKZZRDO-IUCAKERBSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[C@@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C1 1588391301 958022537 /nfs/dbraw/zinc/02/25/37/958022537.db2.gz DVOLNQKSKZZRDO-RKDXNWHRSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[C@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C1 1588391297 958022670 /nfs/dbraw/zinc/02/26/70/958022670.db2.gz DVOLNQKSKZZRDO-BDAKNGLRSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[C@@H]1CC[N@@H+]([C@@H](C)C(=O)[O-])C1 1588391298 958022804 /nfs/dbraw/zinc/02/28/04/958022804.db2.gz DVOLNQKSKZZRDO-DTWKUNHWSA-N 0 0 181.235 0.805 20 30 ACEDRN COc1c[nH]nc1NC(=O)[C@@H](C)C#N 1119590876 757780876 /nfs/dbraw/zinc/78/08/76/757780876.db2.gz YKUFUVHSHCVAQR-YFKPBYRVSA-N 0 0 194.194 0.516 20 30 ACEDRN C=CC[C@H]([NH2+][C@H](C)COC)C(=O)[O-] 1119602235 757781099 /nfs/dbraw/zinc/78/10/99/757781099.db2.gz RMPDEGRDEVEBCN-SFYZADRCSA-N 0 0 187.239 0.640 20 30 ACEDRN COc1c[nH]nc1NC(=O)[C@H](C)C#N 1119590872 757781581 /nfs/dbraw/zinc/78/15/81/757781581.db2.gz YKUFUVHSHCVAQR-RXMQYKEDSA-N 0 0 194.194 0.516 20 30 ACEDRN C#CCN(C)C(=O)CC1COC1 1119568781 757781776 /nfs/dbraw/zinc/78/17/76/757781776.db2.gz QQCGCZVHJSOVLS-UHFFFAOYSA-N 0 0 167.208 0.115 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCc1cn[nH]c1 1119568615 757781805 /nfs/dbraw/zinc/78/18/05/757781805.db2.gz NCALMWSCIUFREQ-ZETCQYMHSA-N 0 0 192.222 0.371 20 30 ACEDRN C=C1CN(C(=O)c2cc(CO)on2)C1 1119595244 757782622 /nfs/dbraw/zinc/78/26/22/757782622.db2.gz JCMAEXUCGXUFML-UHFFFAOYSA-N 0 0 194.190 0.179 20 30 ACEDRN CC#CCOC(=O)[C@@H](O)C(C)(C)C 308249933 573052114 /nfs/dbraw/zinc/05/21/14/573052114.db2.gz DXHVRYZEKXUKGZ-MRVPVSSYSA-N 0 0 184.235 0.960 20 30 ACEDRN C[C@H](O)CCS(=O)(=O)CCC#N 1119620127 757783158 /nfs/dbraw/zinc/78/31/58/757783158.db2.gz DHOPDNBXXAJPHR-ZETCQYMHSA-N 0 0 191.252 0.086 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCCC#N 308248747 573052929 /nfs/dbraw/zinc/05/29/29/573052929.db2.gz ZZPNGHDXKCASNL-QMMMGPOBSA-N 0 0 179.223 0.611 20 30 ACEDRN C=CC[C@H]([NH2+][C@@H](C)COC)C(=O)[O-] 1119602236 757784889 /nfs/dbraw/zinc/78/48/89/757784889.db2.gz RMPDEGRDEVEBCN-YUMQZZPRSA-N 0 0 187.239 0.640 20 30 ACEDRN C=CC[C@@H]([NH2+][C@@H](C)COC)C(=O)[O-] 1119602234 757785662 /nfs/dbraw/zinc/78/56/62/757785662.db2.gz RMPDEGRDEVEBCN-JGVFFNPUSA-N 0 0 187.239 0.640 20 30 ACEDRN C=CC[C@@H]([NH2+][C@H](C)COC)C(=O)[O-] 1119602233 757788421 /nfs/dbraw/zinc/78/84/21/757788421.db2.gz RMPDEGRDEVEBCN-HTQZYQBOSA-N 0 0 187.239 0.640 20 30 ACEDRN CC(=O)C1(NC(=O)C#CC(C)C)CC1 1119583345 757790559 /nfs/dbraw/zinc/79/05/59/757790559.db2.gz IOKFYIWWESGCSF-UHFFFAOYSA-N 0 0 193.246 0.884 20 30 ACEDRN C=C(CO)C(=O)N1CCC(F)CC1 1119610376 757791691 /nfs/dbraw/zinc/79/16/91/757791691.db2.gz UBVLQEQXLTZJJY-UHFFFAOYSA-N 0 0 187.214 0.495 20 30 ACEDRN C[C@@H](O)CCS(=O)(=O)CCC#N 1119620126 757792131 /nfs/dbraw/zinc/79/21/31/757792131.db2.gz DHOPDNBXXAJPHR-SSDOTTSWSA-N 0 0 191.252 0.086 20 30 ACEDRN C=C[C@@H](COC)NC(=O)CC1COC1 1119630168 757794607 /nfs/dbraw/zinc/79/46/07/757794607.db2.gz PCUCJQHHESWDNG-VIFPVBQESA-N 0 0 199.250 0.340 20 30 ACEDRN CC[C@H](C#N)NC(=O)Cc1c[nH]cn1 1119629928 757794839 /nfs/dbraw/zinc/79/48/39/757794839.db2.gz LUZPDSWWFSIQLT-SSDOTTSWSA-N 0 0 192.222 0.371 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C 1119641700 757795143 /nfs/dbraw/zinc/79/51/43/757795143.db2.gz BYQHONSXSGITOA-SFKDOBOXSA-N 0 0 195.262 0.696 20 30 ACEDRN C#CCC[N@@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] 1588395111 958038732 /nfs/dbraw/zinc/03/87/32/958038732.db2.gz CMMCLEZISRSNHH-RKDXNWHRSA-N 0 0 181.235 0.947 20 30 ACEDRN C=CC[S@@](=O)Cc1ncnn1CC 1119621789 757795642 /nfs/dbraw/zinc/79/56/42/757795642.db2.gz YOAFFIIVKRNFGD-CYBMUJFWSA-N 0 0 199.279 0.733 20 30 ACEDRN CCn1nnnc1N(C)[C@@H](C)CC#N 1119646421 757796079 /nfs/dbraw/zinc/79/60/79/757796079.db2.gz LAGQGWGHOMPILI-ZETCQYMHSA-N 0 0 194.242 0.431 20 30 ACEDRN C=CCCOC(=O)CCn1cnnn1 1119682936 757796234 /nfs/dbraw/zinc/79/62/34/757796234.db2.gz WHAMNXBBTCTNNZ-UHFFFAOYSA-N 0 0 196.210 0.183 20 30 ACEDRN C=CC[S@](=O)Cc1ncnn1CC 1119621790 757796857 /nfs/dbraw/zinc/79/68/57/757796857.db2.gz YOAFFIIVKRNFGD-ZDUSSCGKSA-N 0 0 199.279 0.733 20 30 ACEDRN C=CC[S@@](=O)Cc1nnc[nH]1 1119621631 757798019 /nfs/dbraw/zinc/79/80/19/757798019.db2.gz XCRGHKLNXOMLEM-LLVKDONJSA-N 0 0 171.225 0.239 20 30 ACEDRN CC#CCN(C)c1nnnn1CCC 1119647521 757798203 /nfs/dbraw/zinc/79/82/03/757798203.db2.gz ODMCMNXGPRYERB-UHFFFAOYSA-N 0 0 193.254 0.543 20 30 ACEDRN C=CCN(C)c1nnnn1C1CC1 1119625327 757799319 /nfs/dbraw/zinc/79/93/19/757799319.db2.gz RCBGNBGFBGXQEK-UHFFFAOYSA-N 0 0 179.227 0.630 20 30 ACEDRN CC(=O)C1(NC(=O)CC#N)CC1 1119644133 757800024 /nfs/dbraw/zinc/80/00/24/757800024.db2.gz BOKPEFUWWRIKSN-UHFFFAOYSA-N 0 0 166.180 0.138 20 30 ACEDRN C=CC[S@](=O)Cc1nnc[nH]1 1119621632 757800209 /nfs/dbraw/zinc/80/02/09/757800209.db2.gz XCRGHKLNXOMLEM-NSHDSACASA-N 0 0 171.225 0.239 20 30 ACEDRN CCN(CCC#N)c1nnnn1CC 1119646479 757800251 /nfs/dbraw/zinc/80/02/51/757800251.db2.gz NCSZXABIXXEEPH-UHFFFAOYSA-N 0 0 194.242 0.433 20 30 ACEDRN C#CCN(c1nnnn1CC)C1CC1 1119646417 757800411 /nfs/dbraw/zinc/80/04/11/757800411.db2.gz KXKVACRZKFWCTG-UHFFFAOYSA-N 0 0 191.238 0.295 20 30 ACEDRN C=C(CO)C(=O)NN1CCCC[C@@H]1C 1119654731 757800434 /nfs/dbraw/zinc/80/04/34/757800434.db2.gz ZNYIFIYUDOBKMH-VIFPVBQESA-N 0 0 198.266 0.441 20 30 ACEDRN C=CCn1nnnc1N(CC)C1CC1 1119643411 757800729 /nfs/dbraw/zinc/80/07/29/757800729.db2.gz NJSPBAUMBSODMD-UHFFFAOYSA-N 0 0 193.254 0.848 20 30 ACEDRN CCn1nnnc1N(C)[C@H](C)CC#N 1119646420 757801184 /nfs/dbraw/zinc/80/11/84/757801184.db2.gz LAGQGWGHOMPILI-SSDOTTSWSA-N 0 0 194.242 0.431 20 30 ACEDRN N#CCCS(=O)(=O)Cc1cc[nH]n1 1119621831 757801228 /nfs/dbraw/zinc/80/12/28/757801228.db2.gz ZJAOWSIPLQRKKN-UHFFFAOYSA-N 0 0 199.235 0.238 20 30 ACEDRN C=C[C@H](COC)NC(=O)CC1COC1 1119630167 757801280 /nfs/dbraw/zinc/80/12/80/757801280.db2.gz PCUCJQHHESWDNG-SECBINFHSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C(CO)C(=O)NN1CCCC[C@H]1C 1119654730 757801318 /nfs/dbraw/zinc/80/13/18/757801318.db2.gz ZNYIFIYUDOBKMH-SECBINFHSA-N 0 0 198.266 0.441 20 30 ACEDRN CON=CC(=O)NC1CCC(=O)CC1 1119670756 757801495 /nfs/dbraw/zinc/80/14/95/757801495.db2.gz SJELIEMKEJMSSH-UHFFFAOYSA-N 0 0 198.222 0.247 20 30 ACEDRN N#CCCNC(=O)CC1COC1 1119633893 757801632 /nfs/dbraw/zinc/80/16/32/757801632.db2.gz UKSAIBJBVGJBMJ-UHFFFAOYSA-N 0 0 168.196 0.053 20 30 ACEDRN N#CC[C@@H](O)CN1CCC(C#N)CC1 1119753328 757802089 /nfs/dbraw/zinc/80/20/89/757802089.db2.gz SITFBCJZPKVBPC-SNVBAGLBSA-N 0 0 193.250 0.497 20 30 ACEDRN CC(C)Cn1nnnc1N(C)CC#N 1119721326 757802487 /nfs/dbraw/zinc/80/24/87/757802487.db2.gz ZJPMVDGAYXJFNH-UHFFFAOYSA-N 0 0 194.242 0.289 20 30 ACEDRN C=C(CO)C(=O)NCCCC(F)F 1119706150 757802700 /nfs/dbraw/zinc/80/27/00/757802700.db2.gz LIJUJIJUTRDBIX-UHFFFAOYSA-N 0 0 193.193 0.696 20 30 ACEDRN C#CCN(C)c1nnnn1C1CC1 1119721714 757803124 /nfs/dbraw/zinc/80/31/24/757803124.db2.gz JKULGFYAWSHTSY-UHFFFAOYSA-N 0 0 177.211 0.077 20 30 ACEDRN C[C@H](CC#N)NCc1nncs1 1119879988 757803766 /nfs/dbraw/zinc/80/37/66/757803766.db2.gz PFIWLQVDYVOTQX-ZCFIWIBFSA-N 0 0 182.252 0.930 20 30 ACEDRN C#CC(=O)N[C@@H](CC=C)C(=O)OCC 1119959506 757803932 /nfs/dbraw/zinc/80/39/32/757803932.db2.gz MPFWLQLSVHWJOW-QMMMGPOBSA-N 0 0 195.218 0.244 20 30 ACEDRN C#CC1(O)CN(C(=O)CC2(C)CC2)C1 1119920467 757804027 /nfs/dbraw/zinc/80/40/27/757804027.db2.gz PFPZKOLBKMJTQQ-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C=C(CO)C(=O)N1CCCC(=O)[C@H]1C 1119906867 757804142 /nfs/dbraw/zinc/80/41/42/757804142.db2.gz ZSMPHJBSBWJODM-MRVPVSSYSA-N 0 0 197.234 0.115 20 30 ACEDRN C[C@@H](CC#N)NCc1nncs1 1119879986 757804307 /nfs/dbraw/zinc/80/43/07/757804307.db2.gz PFIWLQVDYVOTQX-LURJTMIESA-N 0 0 182.252 0.930 20 30 ACEDRN C#CC(=O)N[C@H](CC=C)C(=O)OCC 1119959505 757804209 /nfs/dbraw/zinc/80/42/09/757804209.db2.gz MPFWLQLSVHWJOW-MRVPVSSYSA-N 0 0 195.218 0.244 20 30 ACEDRN C=C(CO)C(=O)N1CCCC(=O)[C@@H]1C 1119906868 757804449 /nfs/dbraw/zinc/80/44/49/757804449.db2.gz ZSMPHJBSBWJODM-QMMMGPOBSA-N 0 0 197.234 0.115 20 30 ACEDRN C#CC(=O)NCCCc1cnn(C)c1 1119929065 757804725 /nfs/dbraw/zinc/80/47/25/757804725.db2.gz IGUBJAVOXAATNW-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN C=CCN(C)c1nnnn1CC#CC 1120153881 757805520 /nfs/dbraw/zinc/80/55/20/757805520.db2.gz RVZWNADRDOQMQM-UHFFFAOYSA-N 0 0 191.238 0.319 20 30 ACEDRN Cn1nncc1NC(=O)CCCC#N 1120273982 757805845 /nfs/dbraw/zinc/80/58/45/757805845.db2.gz WXDAKNPXCGTRJY-UHFFFAOYSA-N 0 0 193.210 0.447 20 30 ACEDRN C=CCn1nnnc1N(C)CC(C)C 1120006530 757806112 /nfs/dbraw/zinc/80/61/12/757806112.db2.gz LWPWUMPZAIGPFO-UHFFFAOYSA-N 0 0 195.270 0.951 20 30 ACEDRN C#CCN(CC#N)Cc1cc(C)n[nH]1 1120065913 757806184 /nfs/dbraw/zinc/80/61/84/757806184.db2.gz LORWFKXPQOKXMH-UHFFFAOYSA-N 0 0 188.234 0.677 20 30 ACEDRN C#CC(=O)NCCC(OCC)OCC 1120040980 757806568 /nfs/dbraw/zinc/80/65/68/757806568.db2.gz VBUUEJUYQBZGDX-UHFFFAOYSA-N 0 0 199.250 0.525 20 30 ACEDRN Cc1cc(CCC(=O)NCC#N)no1 1120046990 757806656 /nfs/dbraw/zinc/80/66/56/757806656.db2.gz VDHNMZFTQWMNLG-UHFFFAOYSA-N 0 0 193.206 0.555 20 30 ACEDRN C#CCC[NH2+]C1(C(=O)[O-])CCOCC1 1588396626 958050835 /nfs/dbraw/zinc/05/08/35/958050835.db2.gz WQPUONXQQPRTQE-UHFFFAOYSA-N 0 0 197.234 0.233 20 30 ACEDRN C=CCn1nnnc1N1CC[C@@H](F)C1 1120019900 757807210 /nfs/dbraw/zinc/80/72/10/757807210.db2.gz KANYLDQLUIIPJV-SSDOTTSWSA-N 0 0 197.217 0.407 20 30 ACEDRN CCn1cc(C=NNCC(C)C)nn1 1120341719 757807313 /nfs/dbraw/zinc/80/73/13/757807313.db2.gz HCYQUJOYIIODRG-UHFFFAOYSA-N 0 0 195.270 0.878 20 30 ACEDRN Cn1nncc1NC(=O)C(C)(C)C#N 1120376381 757807578 /nfs/dbraw/zinc/80/75/78/757807578.db2.gz KMYYIWCIYWZAGP-UHFFFAOYSA-N 0 0 193.210 0.303 20 30 ACEDRN C=CC(=O)Nc1cnn(CC#N)c1 1120460581 757808018 /nfs/dbraw/zinc/80/80/18/757808018.db2.gz SMVYXRLTRLFKHG-UHFFFAOYSA-N 0 0 176.179 0.531 20 30 ACEDRN N#CCC[C@H](C#N)CNCCF 1120480322 757808539 /nfs/dbraw/zinc/80/85/39/757808539.db2.gz QQEWSQSADDVXDW-MRVPVSSYSA-N 0 0 169.203 0.989 20 30 ACEDRN C=CCCOCCNC(=O)CCO 1120359793 757808587 /nfs/dbraw/zinc/80/85/87/757808587.db2.gz OJYKQVWFFGISMJ-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN N#CCC[C@@H](C#N)CNCCF 1120480323 757809789 /nfs/dbraw/zinc/80/97/89/757809789.db2.gz QQEWSQSADDVXDW-QMMMGPOBSA-N 0 0 169.203 0.989 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CCN1C 82484994 573070801 /nfs/dbraw/zinc/07/08/01/573070801.db2.gz OUUFMTGUFFNGFV-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@@H](C(=O)OC)C1 1120567129 757812487 /nfs/dbraw/zinc/81/24/87/757812487.db2.gz WBTVMHSNHJFISH-OCAPTIKFSA-N 0 0 197.234 0.488 20 30 ACEDRN C=C(C)CCC(=O)N(C)CC(N)=O 1120586102 757814287 /nfs/dbraw/zinc/81/42/87/757814287.db2.gz NSUQQCXLYVCFHA-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN CC#CC(=O)NCc1ccc(C)n1C 1120588502 757814856 /nfs/dbraw/zinc/81/48/56/757814856.db2.gz AAWAGWOGMJCJID-UHFFFAOYSA-N 0 0 190.246 0.973 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)OC[C@H](C)O 308250549 573071959 /nfs/dbraw/zinc/07/19/59/573071959.db2.gz AWAJZYPQYVEJBE-CBAPKCEASA-N 0 0 185.223 0.850 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCC(=C)C 1120735747 757817595 /nfs/dbraw/zinc/81/75/95/757817595.db2.gz HJHNRRMYXAUAOU-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C=C(C)CCC(=O)N1CC[C@H](O)C1 1120615566 757815199 /nfs/dbraw/zinc/81/51/99/757815199.db2.gz QNMXDQRBGUFOMA-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C1 1120673302 757818046 /nfs/dbraw/zinc/81/80/46/757818046.db2.gz VPAAMSFVKREMII-OPRDCNLKSA-N 0 0 193.246 0.810 20 30 ACEDRN C=C(C)CCC(=O)N1CC[C@H]1CO 1120703846 757815853 /nfs/dbraw/zinc/81/58/53/757815853.db2.gz GTCUIJYUWOGXFW-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C=C(C)CCC(=O)NCCC(N)=O 1120698068 757815977 /nfs/dbraw/zinc/81/59/77/757815977.db2.gz FSGGHFVOMRCOKO-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](F)CC 1120669895 757816136 /nfs/dbraw/zinc/81/61/36/757816136.db2.gz HVGINGLKXMGQRI-RNFRBKRXSA-N 0 0 175.203 0.398 20 30 ACEDRN C=C(C)CCC(=O)N1CC[C@@H]1CO 1120703845 757816445 /nfs/dbraw/zinc/81/64/45/757816445.db2.gz GTCUIJYUWOGXFW-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](F)CC 1120669896 757816628 /nfs/dbraw/zinc/81/66/28/757816628.db2.gz HVGINGLKXMGQRI-RQJHMYQMSA-N 0 0 175.203 0.398 20 30 ACEDRN CC[C@H](F)C(=O)N(C)CC#N 1120687776 757816641 /nfs/dbraw/zinc/81/66/41/757816641.db2.gz NUOZAOKORUTJGK-LURJTMIESA-N 0 0 158.176 0.716 20 30 ACEDRN CC[C@@H](F)C(=O)Nc1n[nH]cc1C#N 1120663370 757816731 /nfs/dbraw/zinc/81/67/31/757816731.db2.gz MHZYINZDOXYVQR-ZCFIWIBFSA-N 0 0 196.185 0.968 20 30 ACEDRN Cc1cc(C(=O)NCC#N)cc(C)n1 1120687390 757816748 /nfs/dbraw/zinc/81/67/48/757816748.db2.gz DFBSCCMSGOJRSZ-UHFFFAOYSA-N 0 0 189.218 0.952 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCC(=C)C 1120735746 757816770 /nfs/dbraw/zinc/81/67/70/757816770.db2.gz HJHNRRMYXAUAOU-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN CC[C@H](F)C(=O)Nc1n[nH]cc1C#N 1120663369 757816925 /nfs/dbraw/zinc/81/69/25/757816925.db2.gz MHZYINZDOXYVQR-LURJTMIESA-N 0 0 196.185 0.968 20 30 ACEDRN CC1(C)C[C@@H](C(=O)NCC#N)CCO1 1120687389 757816930 /nfs/dbraw/zinc/81/69/30/757816930.db2.gz DCJPGQRBTDSZSV-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C(C)CCC(=O)NC[C@H](C)O 1120654390 757817251 /nfs/dbraw/zinc/81/72/51/757817251.db2.gz JQCFBSCPZSCRGI-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(C)CCC(=O)NC[C@@H](C)O 1120654389 757817423 /nfs/dbraw/zinc/81/74/23/757817423.db2.gz JQCFBSCPZSCRGI-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN CC1(C)C[C@H](C(=O)NCC#N)CCO1 1120687388 757817698 /nfs/dbraw/zinc/81/76/98/757817698.db2.gz DCJPGQRBTDSZSV-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](F)C(=O)N(C)CC#N 1120687777 757817770 /nfs/dbraw/zinc/81/77/70/757817770.db2.gz NUOZAOKORUTJGK-ZCFIWIBFSA-N 0 0 158.176 0.716 20 30 ACEDRN C=CCO[C@H]1CC[N@@H+]([C@@H](C)C(=O)[O-])C1 1346232550 958061848 /nfs/dbraw/zinc/06/18/48/958061848.db2.gz QDPKYMYINQNZAG-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CCO[C@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C1 1346232548 958062064 /nfs/dbraw/zinc/06/20/64/958062064.db2.gz QDPKYMYINQNZAG-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C#Cc1ccc(N[C@@H](C)CO)nc1 1120797225 757818475 /nfs/dbraw/zinc/81/84/75/757818475.db2.gz KADFIXFVWBNSQG-QMMMGPOBSA-N 0 0 176.219 0.856 20 30 ACEDRN C=CCCC(=O)N1CC(C(=O)OC)C1 1120817123 757818498 /nfs/dbraw/zinc/81/84/98/757818498.db2.gz OGCMRKARZSXTLQ-UHFFFAOYSA-N 0 0 197.234 0.584 20 30 ACEDRN C=CCO[C@@H]1CC[N@@H+]([C@@H](C)C(=O)[O-])C1 1346232549 958062453 /nfs/dbraw/zinc/06/24/53/958062453.db2.gz QDPKYMYINQNZAG-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CCO[C@@H]1CC[N@@H+]([C@H](C)C(=O)[O-])C1 1346232551 958062572 /nfs/dbraw/zinc/06/25/72/958062572.db2.gz QDPKYMYINQNZAG-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C(C)CNC(=O)N1CC[C@@H]1CO 1121996516 757829656 /nfs/dbraw/zinc/82/96/56/757829656.db2.gz JEKBHNPCDXRLKQ-MRVPVSSYSA-N 0 0 184.239 0.339 20 30 ACEDRN C#Cc1ccc(N2CC(O)C2)nc1 1120812392 757819003 /nfs/dbraw/zinc/81/90/03/757819003.db2.gz UJPGIRVDCXXSPZ-UHFFFAOYSA-N 0 0 174.203 0.244 20 30 ACEDRN C#Cc1ccc(N2CC[C@H](O)C2)nc1 1120812362 757819369 /nfs/dbraw/zinc/81/93/69/757819369.db2.gz SLQHJGYJQLWNSL-JTQLQIEISA-N 0 0 188.230 0.634 20 30 ACEDRN N#CCCNc1cc(N)ncn1 1120841089 757819511 /nfs/dbraw/zinc/81/95/11/757819511.db2.gz RGTRQNKVHJDKHV-UHFFFAOYSA-N 0 0 163.184 0.384 20 30 ACEDRN C#CCONC(=O)c1ocnc1CC 1120757485 757819620 /nfs/dbraw/zinc/81/96/20/757819620.db2.gz WFFPYWPEVXKDMH-UHFFFAOYSA-N 0 0 194.190 0.532 20 30 ACEDRN C#C[C@@H](C)N(C)c1nccnc1C[NH3+] 1120841483 757819634 /nfs/dbraw/zinc/81/96/34/757819634.db2.gz YQWCTIQIMSMUPF-MRVPVSSYSA-N 0 0 190.250 0.393 20 30 ACEDRN C#Cc1ccc(N[C@H](C)CO)nc1 1120797224 757820172 /nfs/dbraw/zinc/82/01/72/757820172.db2.gz KADFIXFVWBNSQG-MRVPVSSYSA-N 0 0 176.219 0.856 20 30 ACEDRN C#C[C@H](C)N(C)c1nccnc1C[NH3+] 1120841484 757820187 /nfs/dbraw/zinc/82/01/87/757820187.db2.gz YQWCTIQIMSMUPF-QMMMGPOBSA-N 0 0 190.250 0.393 20 30 ACEDRN CCn1ncnc1NCCCCC#N 1120811979 757820270 /nfs/dbraw/zinc/82/02/70/757820270.db2.gz FFFTXMDFPSYSOW-UHFFFAOYSA-N 0 0 193.254 0.826 20 30 ACEDRN C#CCCNC(=O)[C@@H]1CCC[C@H]1OC 1120949640 757821371 /nfs/dbraw/zinc/82/13/71/757821371.db2.gz HQYOBUMKFXHWPC-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#Cc1ccc(NC[C@H](C)O)nc1 1120913606 757821582 /nfs/dbraw/zinc/82/15/82/757821582.db2.gz UAQWJFFXKHYYHX-QMMMGPOBSA-N 0 0 176.219 0.856 20 30 ACEDRN CCn1[nH]cnc1=NC[C@@H](C)C#N 1120902377 757821611 /nfs/dbraw/zinc/82/16/11/757821611.db2.gz PIRWQKVLDZDEBT-ZETCQYMHSA-N 0 0 179.227 0.291 20 30 ACEDRN C=CCOCCNc1ncnn1CC 1120922254 757821853 /nfs/dbraw/zinc/82/18/53/757821853.db2.gz XXTMZYYXWMPGQV-UHFFFAOYSA-N 0 0 196.254 0.334 20 30 ACEDRN C#CCCNC(=O)[C@H]1CCC[C@H]1OC 1120949643 757821893 /nfs/dbraw/zinc/82/18/93/757821893.db2.gz HQYOBUMKFXHWPC-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CCn1[nH]cnc1=NC[C@H](C)C#N 1120902376 757822303 /nfs/dbraw/zinc/82/23/03/757822303.db2.gz PIRWQKVLDZDEBT-SSDOTTSWSA-N 0 0 179.227 0.291 20 30 ACEDRN C#CCOCCN(C)c1cnccn1 1120950716 757822434 /nfs/dbraw/zinc/82/24/34/757822434.db2.gz MZRVQWXCYWWWHO-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN C#CCOCCNc1ncc(O)cn1 1120920568 757822574 /nfs/dbraw/zinc/82/25/74/757822574.db2.gz HNQHUJPFGDNQJL-UHFFFAOYSA-N 0 0 193.206 0.244 20 30 ACEDRN C#CCON=Cc1cnn(CC)c1 308490035 573073983 /nfs/dbraw/zinc/07/39/83/573073983.db2.gz QTFZNGQWSOIWHH-UHFFFAOYSA-N 0 0 177.207 0.887 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)[C@H]1C[C@H]1F 1121216817 757824737 /nfs/dbraw/zinc/82/47/37/757824737.db2.gz AEGARWKVBPNROX-KDXUFGMBSA-N 0 0 199.225 0.804 20 30 ACEDRN C#CCCNC(=O)[C@@H]1CCC[C@@H]1OC 1120949645 757822954 /nfs/dbraw/zinc/82/29/54/757822954.db2.gz HQYOBUMKFXHWPC-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCNC(=O)[C@H]1CCC[C@@H]1OC 1120949642 757823049 /nfs/dbraw/zinc/82/30/49/757823049.db2.gz HQYOBUMKFXHWPC-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H]1C[C@H]1F 1121103178 757823635 /nfs/dbraw/zinc/82/36/35/757823635.db2.gz QEIDEFRBMQUGTN-BWZBUEFSSA-N 0 0 187.214 0.662 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1C[C@H]1F 1121103507 757823759 /nfs/dbraw/zinc/82/37/59/757823759.db2.gz UXHQMBJCHJONOX-LYFYHCNISA-N 0 0 170.187 0.763 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)[C@H]1C[C@@H]1F 1121216821 757823832 /nfs/dbraw/zinc/82/38/32/757823832.db2.gz AEGARWKVBPNROX-MAUMQABQSA-N 0 0 199.225 0.804 20 30 ACEDRN N#CCN(C(=O)[C@@H]1C[C@H]1F)C1CC1 1121047080 757823844 /nfs/dbraw/zinc/82/38/44/757823844.db2.gz LZVDSSGCVQTWPE-HTQZYQBOSA-N 0 0 182.198 0.859 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1C[C@H]1F 1121017388 757823898 /nfs/dbraw/zinc/82/38/98/757823898.db2.gz SHJFNAGPEUYNSV-NKWVEPMBSA-N 0 0 169.199 0.872 20 30 ACEDRN C#CCOCCNC(=O)[C@@H]1C[C@H]1F 1121089676 757824017 /nfs/dbraw/zinc/82/40/17/757824017.db2.gz BRVRQNMOMHGOFX-HTQZYQBOSA-N 0 0 185.198 0.110 20 30 ACEDRN N#CCN(C(=O)[C@H]1C[C@@H]1F)C1CC1 1121047087 757824040 /nfs/dbraw/zinc/82/40/40/757824040.db2.gz LZVDSSGCVQTWPE-YUMQZZPRSA-N 0 0 182.198 0.859 20 30 ACEDRN C#CCOCCNC(=O)[C@H]1C[C@@H]1F 1121089681 757824132 /nfs/dbraw/zinc/82/41/32/757824132.db2.gz BRVRQNMOMHGOFX-YUMQZZPRSA-N 0 0 185.198 0.110 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@@H]1F 1121216822 757824550 /nfs/dbraw/zinc/82/45/50/757824550.db2.gz AEGARWKVBPNROX-XAVMHZPKSA-N 0 0 199.225 0.804 20 30 ACEDRN C#CCOCCNC(=O)[C@H]1C[C@H]1F 1121089678 757824658 /nfs/dbraw/zinc/82/46/58/757824658.db2.gz BRVRQNMOMHGOFX-JGVFFNPUSA-N 0 0 185.198 0.110 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H]1C[C@@H]1F 1121103181 757824833 /nfs/dbraw/zinc/82/48/33/757824833.db2.gz QEIDEFRBMQUGTN-PRJMDXOYSA-N 0 0 187.214 0.662 20 30 ACEDRN N#CCN(C(=O)[C@H]1C[C@H]1F)C1CC1 1121047084 757824859 /nfs/dbraw/zinc/82/48/59/757824859.db2.gz LZVDSSGCVQTWPE-JGVFFNPUSA-N 0 0 182.198 0.859 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1F 1121103509 757824929 /nfs/dbraw/zinc/82/49/29/757824929.db2.gz UXHQMBJCHJONOX-XVMARJQXSA-N 0 0 170.187 0.763 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1C[C@H]1F 1121017389 757825433 /nfs/dbraw/zinc/82/54/33/757825433.db2.gz SHJFNAGPEUYNSV-RNFRBKRXSA-N 0 0 169.199 0.872 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1C[C@@H]1F 1121103179 757825521 /nfs/dbraw/zinc/82/55/21/757825521.db2.gz QEIDEFRBMQUGTN-CSMHCCOUSA-N 0 0 187.214 0.662 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1C[C@@H]1F 1121103506 757825591 /nfs/dbraw/zinc/82/55/91/757825591.db2.gz UXHQMBJCHJONOX-ACZMJKKPSA-N 0 0 170.187 0.763 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1C[C@@H]1F 1121017390 757825627 /nfs/dbraw/zinc/82/56/27/757825627.db2.gz SHJFNAGPEUYNSV-RQJHMYQMSA-N 0 0 169.199 0.872 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1F 1121103508 757825702 /nfs/dbraw/zinc/82/57/02/757825702.db2.gz UXHQMBJCHJONOX-RRKCRQDMSA-N 0 0 170.187 0.763 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1C[C@H]1F 1121216816 757825868 /nfs/dbraw/zinc/82/58/68/757825868.db2.gz AEGARWKVBPNROX-BGZDPUMWSA-N 0 0 199.225 0.804 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1C[C@@H]1F 1121017387 757825934 /nfs/dbraw/zinc/82/59/34/757825934.db2.gz SHJFNAGPEUYNSV-BQBZGAKWSA-N 0 0 169.199 0.872 20 30 ACEDRN N#CCN(C(=O)[C@@H]1C[C@@H]1F)C1CC1 1121047085 757825961 /nfs/dbraw/zinc/82/59/61/757825961.db2.gz LZVDSSGCVQTWPE-SFYZADRCSA-N 0 0 182.198 0.859 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1C[C@H]1F 1121103180 757826011 /nfs/dbraw/zinc/82/60/11/757826011.db2.gz QEIDEFRBMQUGTN-GJMOJQLCSA-N 0 0 187.214 0.662 20 30 ACEDRN C#CCOCCNC(=O)[C@@H]1C[C@@H]1F 1121089679 757826217 /nfs/dbraw/zinc/82/62/17/757826217.db2.gz BRVRQNMOMHGOFX-SFYZADRCSA-N 0 0 185.198 0.110 20 30 ACEDRN C=C(C)CN(C)c1nnc(CO)n1C 1121292109 757827764 /nfs/dbraw/zinc/82/77/64/757827764.db2.gz XIKXUBRYMGHGKV-UHFFFAOYSA-N 0 0 196.254 0.320 20 30 ACEDRN C=C(C)CNC(=O)N1CC[C@H]1CO 1121996517 757828346 /nfs/dbraw/zinc/82/83/46/757828346.db2.gz JEKBHNPCDXRLKQ-QMMMGPOBSA-N 0 0 184.239 0.339 20 30 ACEDRN C#CCCNC(=O)NCCC(F)F 1121873900 757828791 /nfs/dbraw/zinc/82/87/91/757828791.db2.gz TZFZMKOSCNGSEV-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN CC(C)(C)C#CC(=O)NCCCON 1122351301 757835855 /nfs/dbraw/zinc/83/58/55/757835855.db2.gz PUVOBCRPCTXTER-UHFFFAOYSA-N 0 0 198.266 0.433 20 30 ACEDRN N#CCNCCNC(=O)C1CCCC1 1122476276 757836129 /nfs/dbraw/zinc/83/61/29/757836129.db2.gz GUICNPKJTSQDRZ-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN CN(C[C@@H]1CCOC1)C(=O)CC#N 308497872 573083786 /nfs/dbraw/zinc/08/37/86/573083786.db2.gz UXXCGIHMCKEJRG-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN N#CCNCCNC(=O)C1CCC1 1122455432 757838036 /nfs/dbraw/zinc/83/80/36/757838036.db2.gz DNVIRTGYWXXTRR-UHFFFAOYSA-N 0 0 181.239 0.016 20 30 ACEDRN CO[C@@H](C(=O)NCCC#N)C1CC1 308252601 573083837 /nfs/dbraw/zinc/08/38/37/573083837.db2.gz GOXWKLGZIIOLMH-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=C1CCC1 1122498369 757839615 /nfs/dbraw/zinc/83/96/15/757839615.db2.gz NBBJENNJTIIHPT-QMMMGPOBSA-N 0 0 192.218 0.552 20 30 ACEDRN C#CCOC(=O)[C@H]1C[C@@H](C(=O)OC)C1 1122519481 757839722 /nfs/dbraw/zinc/83/97/22/757839722.db2.gz UDZMKRLMPQMIJR-OCAPTIKFSA-N 0 0 196.202 0.362 20 30 ACEDRN N#CCNCCNC(=O)CC1CC1 1122532085 757839813 /nfs/dbraw/zinc/83/98/13/757839813.db2.gz LCQNTOKHYAGYGQ-UHFFFAOYSA-N 0 0 181.239 0.016 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)CCCC#N 1122505696 757840119 /nfs/dbraw/zinc/84/01/19/757840119.db2.gz GKGJOTXYHPWHDS-ZETCQYMHSA-N 0 0 193.206 0.135 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=C1CCC1 1122498366 757840136 /nfs/dbraw/zinc/84/01/36/757840136.db2.gz NBBJENNJTIIHPT-MRVPVSSYSA-N 0 0 192.218 0.552 20 30 ACEDRN C#CCOC(=O)Cc1cn(C)nc1C 1122517870 757840707 /nfs/dbraw/zinc/84/07/07/757840707.db2.gz BDFDODLULMKSIU-UHFFFAOYSA-N 0 0 192.218 0.447 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)CCCC#N 1122505695 757840727 /nfs/dbraw/zinc/84/07/27/757840727.db2.gz GKGJOTXYHPWHDS-SSDOTTSWSA-N 0 0 193.206 0.135 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@@H]1[C@H]2CCCO[C@H]21 1122662846 757841434 /nfs/dbraw/zinc/84/14/34/757841434.db2.gz PYDFJDQLHPYCSP-ZYUZMQFOSA-N 0 0 194.230 0.976 20 30 ACEDRN C[C@@H](CC#N)OC(=O)CCC(N)=O 1122703511 757841729 /nfs/dbraw/zinc/84/17/29/757841729.db2.gz OCQHNRSTHILXIP-LURJTMIESA-N 0 0 184.195 0.097 20 30 ACEDRN C=CCCCOC(=O)Cn1ncnn1 1122759562 757841889 /nfs/dbraw/zinc/84/18/89/757841889.db2.gz TZVIXLLDEIMFBB-UHFFFAOYSA-N 0 0 196.210 0.183 20 30 ACEDRN CC#CCOC(=O)c1nc[nH]c1C 1122869255 757841915 /nfs/dbraw/zinc/84/19/15/757841915.db2.gz QWQQDGIEBZBQNS-UHFFFAOYSA-N 0 0 178.191 0.898 20 30 ACEDRN CC[C@@H](C#N)OC(=O)CCC(N)=O 1122702238 757842336 /nfs/dbraw/zinc/84/23/36/757842336.db2.gz CNCCGUQLZCWMOF-LURJTMIESA-N 0 0 184.195 0.097 20 30 ACEDRN C[C@H](CC#N)OC(=O)CCC(N)=O 1122703512 757842403 /nfs/dbraw/zinc/84/24/03/757842403.db2.gz OCQHNRSTHILXIP-ZCFIWIBFSA-N 0 0 184.195 0.097 20 30 ACEDRN C=C[C@H](CC)OC(=O)CCC(N)=O 1122878676 757842416 /nfs/dbraw/zinc/84/24/16/757842416.db2.gz WJGIOXLEBXGDHD-SSDOTTSWSA-N 0 0 185.223 0.760 20 30 ACEDRN N#CCNCCNC(=O)c1ccco1 1122705554 757842426 /nfs/dbraw/zinc/84/24/26/757842426.db2.gz PZCJASBUWGJDCN-UHFFFAOYSA-N 0 0 193.206 0.123 20 30 ACEDRN C=C[C@@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC 1122738571 757842431 /nfs/dbraw/zinc/84/24/31/757842431.db2.gz UJKAPVDBTCXTAZ-PRJMDXOYSA-N 0 0 198.218 0.913 20 30 ACEDRN C[C@H](CC#N)OC(=O)Cc1cc[nH]n1 1122620590 757842548 /nfs/dbraw/zinc/84/25/48/757842548.db2.gz HDRQFMGXYIFGHX-SSDOTTSWSA-N 0 0 193.206 0.798 20 30 ACEDRN C[C@H](C#N)COC(=O)c1ncccn1 1122656633 757842635 /nfs/dbraw/zinc/84/26/35/757842635.db2.gz AOQQGPLRBIZLOL-SSDOTTSWSA-N 0 0 191.190 0.793 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1nonc1N 308497755 573083965 /nfs/dbraw/zinc/08/39/65/573083965.db2.gz DZLPGLFUPWGNSR-BYPYZUCNSA-N 0 0 196.166 0.111 20 30 ACEDRN C#C[C@@H](C)OC(=O)c1nc[nH]c1C 1122743055 757843032 /nfs/dbraw/zinc/84/30/32/757843032.db2.gz ZUIKNXMNDXRKGA-ZCFIWIBFSA-N 0 0 178.191 0.897 20 30 ACEDRN C[C@@H](CC#N)OC(=O)Cc1cc[nH]n1 1122620591 757843196 /nfs/dbraw/zinc/84/31/96/757843196.db2.gz HDRQFMGXYIFGHX-ZETCQYMHSA-N 0 0 193.206 0.798 20 30 ACEDRN CC(C)CC(=O)NCCNCC#N 1122787722 757843258 /nfs/dbraw/zinc/84/32/58/757843258.db2.gz XPVGQMMMHRCMQF-UHFFFAOYSA-N 0 0 183.255 0.262 20 30 ACEDRN CC[C@H](C#N)OC(=O)CCC(N)=O 1122702239 757843325 /nfs/dbraw/zinc/84/33/25/757843325.db2.gz CNCCGUQLZCWMOF-ZCFIWIBFSA-N 0 0 184.195 0.097 20 30 ACEDRN C#C[C@H](C)OC(=O)c1nc[nH]c1C 1122743042 757843371 /nfs/dbraw/zinc/84/33/71/757843371.db2.gz ZUIKNXMNDXRKGA-LURJTMIESA-N 0 0 178.191 0.897 20 30 ACEDRN C=C[C@@H](CC)OC(=O)CCC(N)=O 1122878677 757843430 /nfs/dbraw/zinc/84/34/30/757843430.db2.gz WJGIOXLEBXGDHD-ZETCQYMHSA-N 0 0 185.223 0.760 20 30 ACEDRN C[C@@H](C#N)COC(=O)c1ncccn1 1122656640 757843627 /nfs/dbraw/zinc/84/36/27/757843627.db2.gz AOQQGPLRBIZLOL-ZETCQYMHSA-N 0 0 191.190 0.793 20 30 ACEDRN N#CC1(COC(=O)CCC(N)=O)CC1 1123016522 757844020 /nfs/dbraw/zinc/84/40/20/757844020.db2.gz YBNYQCGTCRYZPP-UHFFFAOYSA-N 0 0 196.206 0.099 20 30 ACEDRN COC[C@@H](C#N)OC(=O)c1cocn1 1123000597 757844482 /nfs/dbraw/zinc/84/44/82/757844482.db2.gz PBAPUZPRSRCLBO-ZCFIWIBFSA-N 0 0 196.162 0.370 20 30 ACEDRN CC(C)=CC(=O)NCCNCC#N 1122985259 757845175 /nfs/dbraw/zinc/84/51/75/757845175.db2.gz ZGTXSUBHIILVAA-UHFFFAOYSA-N 0 0 181.239 0.182 20 30 ACEDRN COC[C@H](C#N)OC(=O)c1cocn1 1123000596 757845295 /nfs/dbraw/zinc/84/52/95/757845295.db2.gz PBAPUZPRSRCLBO-LURJTMIESA-N 0 0 196.162 0.370 20 30 ACEDRN C=C(CC)COC(=O)CCC(N)=O 1123056464 757845506 /nfs/dbraw/zinc/84/55/06/757845506.db2.gz OBVHTVHLNROCGY-UHFFFAOYSA-N 0 0 185.223 0.761 20 30 ACEDRN C=C(CC)C(=O)NCCNC(C)=O 1123475728 757847089 /nfs/dbraw/zinc/84/70/89/757847089.db2.gz JGDHOSGJFJTOMI-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN CC(C)CCC(=O)NCCNCC#N 1123216862 757848451 /nfs/dbraw/zinc/84/84/51/757848451.db2.gz VHZFIOVNEIKSGT-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1nonc1N 308497756 573084198 /nfs/dbraw/zinc/08/41/98/573084198.db2.gz DZLPGLFUPWGNSR-SCSAIBSYSA-N 0 0 196.166 0.111 20 30 ACEDRN N#CCNCCNC(=O)c1ccoc1 1123501512 757850018 /nfs/dbraw/zinc/85/00/18/757850018.db2.gz LTHBBONSZAPGKK-UHFFFAOYSA-N 0 0 193.206 0.123 20 30 ACEDRN C=C(CC)C(=O)NCCC(=O)OC 1123589876 757850049 /nfs/dbraw/zinc/85/00/49/757850049.db2.gz QUQFMLQLBAILKB-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1C[C@H]1F 1123604751 757850304 /nfs/dbraw/zinc/85/03/04/757850304.db2.gz QUFXKMWDGDLGND-NKWVEPMBSA-N 0 0 170.187 0.716 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC=C=C 1123567444 757850334 /nfs/dbraw/zinc/85/03/34/757850334.db2.gz QKQHPLKSNMTKLJ-MRVPVSSYSA-N 0 0 164.208 0.648 20 30 ACEDRN C=C=CCNC(=O)NCCOCC=C 1123545519 757850478 /nfs/dbraw/zinc/85/04/78/757850478.db2.gz YSAFREWPBIVQLK-UHFFFAOYSA-N 0 0 196.250 0.829 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H](C)C(=O)OC 1123548527 757850493 /nfs/dbraw/zinc/85/04/93/757850493.db2.gz ARCKREUAXMQJRT-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C(CC)C(=O)NCC[S@@](C)=O 1123651358 757850557 /nfs/dbraw/zinc/85/05/57/757850557.db2.gz RBOSVUNCSPPOKU-GFCCVEGCSA-N 0 0 189.280 0.447 20 30 ACEDRN C#CCCNC(=O)[C@@H]1C[C@H]1F 1123620960 757850601 /nfs/dbraw/zinc/85/06/01/757850601.db2.gz QTWYAJUNHPSPOO-RNFRBKRXSA-N 0 0 155.172 0.484 20 30 ACEDRN CCCCCC(=O)NCCNCC#N 1123575678 757850611 /nfs/dbraw/zinc/85/06/11/757850611.db2.gz YFBKVLNYOUFLNZ-UHFFFAOYSA-N 0 0 197.282 0.796 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC=C=C 1123567445 757851394 /nfs/dbraw/zinc/85/13/94/757851394.db2.gz QKQHPLKSNMTKLJ-QMMMGPOBSA-N 0 0 164.208 0.648 20 30 ACEDRN C#CCCNC(=O)[C@H]1C[C@@H]1F 1123620958 757850671 /nfs/dbraw/zinc/85/06/71/757850671.db2.gz QTWYAJUNHPSPOO-BQBZGAKWSA-N 0 0 155.172 0.484 20 30 ACEDRN C=C(CC)C(=O)N(C)CCC(=O)NC 1123551589 757850733 /nfs/dbraw/zinc/85/07/33/757850733.db2.gz KNTMWGYDXRVGMF-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN CC[C@H](C)C(=O)NCCNCC#N 1123758904 757854120 /nfs/dbraw/zinc/85/41/20/757854120.db2.gz QUFYPUOKEUKAHI-QMMMGPOBSA-N 0 0 183.255 0.262 20 30 ACEDRN CC(C)(C)CC(=O)NCCNCC#N 1123611320 757850864 /nfs/dbraw/zinc/85/08/64/757850864.db2.gz AXYNXDGPRQZBRP-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1C[C@H]1F 1123604752 757850884 /nfs/dbraw/zinc/85/08/84/757850884.db2.gz QUFXKMWDGDLGND-RNFRBKRXSA-N 0 0 170.187 0.716 20 30 ACEDRN C=C(CC)C(=O)N(C)CC(=O)N(C)C 1123581173 757850900 /nfs/dbraw/zinc/85/09/00/757850900.db2.gz QEPXYJKPRAOZJE-UHFFFAOYSA-N 0 0 198.266 0.499 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)OCC 1123501135 757850956 /nfs/dbraw/zinc/85/09/56/757850956.db2.gz IWICKSIEDNOIQX-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@@](C)(O)C1 1123836062 757857390 /nfs/dbraw/zinc/85/73/90/757857390.db2.gz MLMAZOMSNCLKSS-SNVBAGLBSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C(CC)C(=O)NCCC(=O)N(C)C 1123599215 757851005 /nfs/dbraw/zinc/85/10/05/757851005.db2.gz SMRVQCDJZDFOMA-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=C(CC)C(=O)N(CC)CC(=O)NC 1123658227 757851017 /nfs/dbraw/zinc/85/10/17/757851017.db2.gz DWICLHLNWDGFKU-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=C=CCNC(=O)N[C@@H](C=C)COC 1123550018 757851051 /nfs/dbraw/zinc/85/10/51/757851051.db2.gz MDNXAIUAFGYPNJ-VIFPVBQESA-N 0 0 196.250 0.828 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)NC1CC1 1123483728 757851259 /nfs/dbraw/zinc/85/12/59/757851259.db2.gz ZRNDIQQEAIVFGW-UHFFFAOYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=C(CC)C(=O)NCCCO 1123495868 757851298 /nfs/dbraw/zinc/85/12/98/757851298.db2.gz YNZDOHPTAYRFJJ-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1C[C@@H]1F 1123604750 757851409 /nfs/dbraw/zinc/85/14/09/757851409.db2.gz QUFXKMWDGDLGND-BQBZGAKWSA-N 0 0 170.187 0.716 20 30 ACEDRN C=CCCC(=O)OC[C@H]1CCC(=O)N1 1123483182 757851474 /nfs/dbraw/zinc/85/14/74/757851474.db2.gz UMRGJZHEDZQMSS-MRVPVSSYSA-N 0 0 197.234 0.774 20 30 ACEDRN C=C=CCNC(=O)N[C@H](C=C)COC 1123550017 757851654 /nfs/dbraw/zinc/85/16/54/757851654.db2.gz MDNXAIUAFGYPNJ-SECBINFHSA-N 0 0 196.250 0.828 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1C[C@@H]1F 1123604753 757852074 /nfs/dbraw/zinc/85/20/74/757852074.db2.gz QUFXKMWDGDLGND-RQJHMYQMSA-N 0 0 170.187 0.716 20 30 ACEDRN C#CCNC(=O)NCC=C=C 1123572923 757852202 /nfs/dbraw/zinc/85/22/02/757852202.db2.gz IKGCXURJHFMPLE-UHFFFAOYSA-N 0 0 150.181 0.260 20 30 ACEDRN C=C(CC)C(=O)NCC[S@](C)=O 1123651359 757852301 /nfs/dbraw/zinc/85/23/01/757852301.db2.gz RBOSVUNCSPPOKU-LBPRGKRZSA-N 0 0 189.280 0.447 20 30 ACEDRN C=C(CC)C(=O)NC[C@H](C)C(=O)OC 1123548528 757852306 /nfs/dbraw/zinc/85/23/06/757852306.db2.gz ARCKREUAXMQJRT-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C#CCCNC(=O)[C@@H]1C[C@@H]1F 1123620961 757852346 /nfs/dbraw/zinc/85/23/46/757852346.db2.gz QTWYAJUNHPSPOO-RQJHMYQMSA-N 0 0 155.172 0.484 20 30 ACEDRN C=C(CC)C(=O)NCC1(CO)CC1 1123665337 757853163 /nfs/dbraw/zinc/85/31/63/757853163.db2.gz JTRZLEMJPOUCJE-UHFFFAOYSA-N 0 0 183.251 0.841 20 30 ACEDRN C#CCCNC(=O)[C@H]1C[C@H]1F 1123620959 757852406 /nfs/dbraw/zinc/85/24/06/757852406.db2.gz QTWYAJUNHPSPOO-NKWVEPMBSA-N 0 0 155.172 0.484 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CO)C1CC1 1123782875 757852812 /nfs/dbraw/zinc/85/28/12/757852812.db2.gz LXBMUJPEJMLSLR-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(CC)C(=O)NCc1nnc(N)o1 1123691479 757852818 /nfs/dbraw/zinc/85/28/18/757852818.db2.gz HONMFTHZNTVWFM-UHFFFAOYSA-N 0 0 196.210 0.234 20 30 ACEDRN C=C(CC)C(=O)NN1CCCNC1=O 1123684635 757852848 /nfs/dbraw/zinc/85/28/48/757852848.db2.gz LUWIYNBVXSKDHL-UHFFFAOYSA-N 0 0 197.238 0.399 20 30 ACEDRN C=C(CC)C(=O)N[C@]1(CO)CCOC1 1123785532 757852855 /nfs/dbraw/zinc/85/28/55/757852855.db2.gz GZOOTVKUBYGEEG-JTQLQIEISA-N 0 0 199.250 0.220 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1COC(=O)C1 1123788932 757852973 /nfs/dbraw/zinc/85/29/73/757852973.db2.gz WGFUUUBQSLGISQ-ZETCQYMHSA-N 0 0 183.207 0.384 20 30 ACEDRN CCCCC(=O)NCCNCC#N 1123666489 757853043 /nfs/dbraw/zinc/85/30/43/757853043.db2.gz LZWZZLKHAWDGCU-UHFFFAOYSA-N 0 0 183.255 0.406 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CC)CO 1123703643 757855034 /nfs/dbraw/zinc/85/50/34/757855034.db2.gz XEKMFCADVUZQBQ-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C#CCN(C)C(=O)NCCC(F)F 1123723056 757854114 /nfs/dbraw/zinc/85/41/14/757854114.db2.gz MOOOSCSXOVUIIR-UHFFFAOYSA-N 0 0 190.193 0.916 20 30 ACEDRN CC[C@@H](C)C(=O)NCCNCC#N 1123758903 757854544 /nfs/dbraw/zinc/85/45/44/757854544.db2.gz QUFYPUOKEUKAHI-MRVPVSSYSA-N 0 0 183.255 0.262 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CO)C1CC1 1123782874 757854583 /nfs/dbraw/zinc/85/45/83/757854583.db2.gz LXBMUJPEJMLSLR-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(CC)C(=O)N[C@@]1(CO)CCOC1 1123785533 757854637 /nfs/dbraw/zinc/85/46/37/757854637.db2.gz GZOOTVKUBYGEEG-SNVBAGLBSA-N 0 0 199.250 0.220 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1CCOC1=O 1123700397 757854684 /nfs/dbraw/zinc/85/46/84/757854684.db2.gz ZLYOQGVYMQBNIA-ZETCQYMHSA-N 0 0 198.222 0.129 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)CO 1123669318 757854922 /nfs/dbraw/zinc/85/49/22/757854922.db2.gz OUCCCBJMFSZFHO-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(CC)C(=O)Nc1nncn1C 1123790649 757855294 /nfs/dbraw/zinc/85/52/94/757855294.db2.gz VZAKZRGIEXHFMJ-UHFFFAOYSA-N 0 0 180.211 0.720 20 30 ACEDRN C=C(CC)C(=O)NCc1cn(C)nn1 1123737039 757855306 /nfs/dbraw/zinc/85/53/06/757855306.db2.gz MIVITCOMNAQGGR-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2C[C@H]2F)C1 1123892027 757855992 /nfs/dbraw/zinc/85/59/92/757855992.db2.gz PSEIBHPWAHQAKO-NKWVEPMBSA-N 0 0 168.171 0.326 20 30 ACEDRN C=C(CC)C(=O)NC[C@H]1COCO1 1123805736 757856011 /nfs/dbraw/zinc/85/60/11/757856011.db2.gz FWPZPDSSZGFFSE-QMMMGPOBSA-N 0 0 185.223 0.442 20 30 ACEDRN CC#CC(=O)NCCc1nccn1C 1123924429 757856088 /nfs/dbraw/zinc/85/60/88/757856088.db2.gz DEKSNJAFHJWWCI-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN C=C(CC)C(=O)NN1CCOC1=O 1123840612 757856246 /nfs/dbraw/zinc/85/62/46/757856246.db2.gz VOBKUGPSUKOVKA-UHFFFAOYSA-N 0 0 184.195 0.436 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2C[C@@H]2F)C1 1123892029 757856379 /nfs/dbraw/zinc/85/63/79/757856379.db2.gz PSEIBHPWAHQAKO-RQJHMYQMSA-N 0 0 168.171 0.326 20 30 ACEDRN C=C(CC)C(=O)N(C)C[C@@H](C)O 1123887971 757856406 /nfs/dbraw/zinc/85/64/06/757856406.db2.gz YRXUZJWXOZJCGA-MRVPVSSYSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C(CC)C(=O)N(CC#N)CCOC 1123898695 757856583 /nfs/dbraw/zinc/85/65/83/757856583.db2.gz KKWJKDMJWPUAJY-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H]1COCO1 1123805735 757856653 /nfs/dbraw/zinc/85/66/53/757856653.db2.gz FWPZPDSSZGFFSE-MRVPVSSYSA-N 0 0 185.223 0.442 20 30 ACEDRN C=C(CC)C(=O)N1CC(O)(CC)C1 1123872485 757856959 /nfs/dbraw/zinc/85/69/59/757856959.db2.gz JWVUGPWKANSWSG-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN CCC(CC)C(=O)NCCNCC#N 1123820455 757856962 /nfs/dbraw/zinc/85/69/62/757856962.db2.gz NFOVEDOWMITVKD-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2C[C@@H]2F)C1 1123892026 757857062 /nfs/dbraw/zinc/85/70/62/757857062.db2.gz PSEIBHPWAHQAKO-BQBZGAKWSA-N 0 0 168.171 0.326 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)NCC 1123825679 757857069 /nfs/dbraw/zinc/85/70/69/757857069.db2.gz RYTZBRFNWFACRA-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=C(CC)C(=O)N(C)Cc1nc[nH]n1 1123836120 757857303 /nfs/dbraw/zinc/85/73/03/757857303.db2.gz NJDMESLBLLNRCZ-UHFFFAOYSA-N 0 0 194.238 0.729 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H](O)COC 1123872142 757857438 /nfs/dbraw/zinc/85/74/38/757857438.db2.gz FWRMUXWTAZMPSY-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1CCC[C@@H]1O 1123947282 757857452 /nfs/dbraw/zinc/85/74/52/757857452.db2.gz SARMXLMJODRWFT-IUCAKERBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C(CC)C(=O)Nc1nnn(C)n1 1123839046 757857630 /nfs/dbraw/zinc/85/76/30/757857630.db2.gz IGYZQIQMLOAQDS-UHFFFAOYSA-N 0 0 181.199 0.115 20 30 ACEDRN C[C@H](O)C1CN(C(=O)C#CC2CC2)C1 1123861383 757857715 /nfs/dbraw/zinc/85/77/15/757857715.db2.gz NZLHZTOPOIOBOV-QMMMGPOBSA-N 0 0 193.246 0.239 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2C[C@H]2F)C1 1123892028 757857860 /nfs/dbraw/zinc/85/78/60/757857860.db2.gz PSEIBHPWAHQAKO-RNFRBKRXSA-N 0 0 168.171 0.326 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CO)COC 1123884747 757857891 /nfs/dbraw/zinc/85/78/91/757857891.db2.gz YCTFOPRKWVACTI-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C(CC)C(=O)NOC(C)(C)CO 1123895643 757857909 /nfs/dbraw/zinc/85/79/09/757857909.db2.gz IMRJBBVVSYOKSI-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@](C)(O)C1 1123836061 757857998 /nfs/dbraw/zinc/85/79/98/757857998.db2.gz MLMAZOMSNCLKSS-JTQLQIEISA-N 0 0 183.251 0.936 20 30 ACEDRN CC#CC(=O)NCCC(F)F 1124028920 757858707 /nfs/dbraw/zinc/85/87/07/757858707.db2.gz PTVLQUJNJQPQGI-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(CC)OC 1124038018 757858796 /nfs/dbraw/zinc/85/87/96/757858796.db2.gz WDGGVCFDAAZFPT-QMMMGPOBSA-N 0 0 173.212 0.333 20 30 ACEDRN CC#CC(=O)N(CC)CC(OC)OC 1123994496 757859658 /nfs/dbraw/zinc/85/96/58/757859658.db2.gz ZHFLBTNYMKXNIX-UHFFFAOYSA-N 0 0 199.250 0.477 20 30 ACEDRN CC/C=C(\C)C(=O)NCCNCC#N 1124345220 757859793 /nfs/dbraw/zinc/85/97/93/757859793.db2.gz SPGQFBHKMGBBEF-RUDMXATFSA-N 0 0 195.266 0.572 20 30 ACEDRN C=C(CO)C(=O)NCCC(F)F 1124112147 757859907 /nfs/dbraw/zinc/85/99/07/757859907.db2.gz PPHFPQWPTPVPGJ-UHFFFAOYSA-N 0 0 179.166 0.306 20 30 ACEDRN C=CCCC(=O)NCCNCC#N 1124631137 757860027 /nfs/dbraw/zinc/86/00/27/757860027.db2.gz CNEMPWWPXGTSJB-UHFFFAOYSA-N 0 0 181.239 0.182 20 30 ACEDRN COCC#CC(=O)NCCC(F)F 1124112138 757860334 /nfs/dbraw/zinc/86/03/34/757860334.db2.gz PMMATEYAZMTOMC-UHFFFAOYSA-N 0 0 191.177 0.408 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1C[C@H](CO)C1 1124051805 757860513 /nfs/dbraw/zinc/86/05/13/757860513.db2.gz OJSFVVAEQPKYLO-KYZUINATSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCC(F)F 1124028835 757860682 /nfs/dbraw/zinc/86/06/82/757860682.db2.gz NLOADDAAFYBICL-MRVPVSSYSA-N 0 0 193.193 0.695 20 30 ACEDRN C=C(CC)C(=O)Nn1nnc(C)c1C 1123976002 757860828 /nfs/dbraw/zinc/86/08/28/757860828.db2.gz KRCJPDBJOHLTKA-UHFFFAOYSA-N 0 0 194.238 0.931 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(CC)OC 1124038017 757860910 /nfs/dbraw/zinc/86/09/10/757860910.db2.gz WDGGVCFDAAZFPT-MRVPVSSYSA-N 0 0 173.212 0.333 20 30 ACEDRN CCN(OC)C(=O)c1c[nH]c(C#N)c1 1124009436 757861138 /nfs/dbraw/zinc/86/11/38/757861138.db2.gz BWCJUXZHKSLMHC-UHFFFAOYSA-N 0 0 193.206 0.910 20 30 ACEDRN C#CCSCC(=O)N(CC)OC 1124038235 757861319 /nfs/dbraw/zinc/86/13/19/757861319.db2.gz YYNCBCMQXBPNBC-UHFFFAOYSA-N 0 0 187.264 0.763 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCC(F)F 1124028836 757861324 /nfs/dbraw/zinc/86/13/24/757861324.db2.gz NLOADDAAFYBICL-QMMMGPOBSA-N 0 0 193.193 0.695 20 30 ACEDRN CC/C=C(/C)C(=O)NCCNCC#N 1124345221 757861334 /nfs/dbraw/zinc/86/13/34/757861334.db2.gz SPGQFBHKMGBBEF-WTKPLQERSA-N 0 0 195.266 0.572 20 30 ACEDRN C/C=C(\C)C(=O)NCCNCC#N 1125436896 757861988 /nfs/dbraw/zinc/86/19/88/757861988.db2.gz AJWJDUXVMDBUMC-FPYGCLRLSA-N 0 0 181.239 0.182 20 30 ACEDRN C#CCCCC(=O)NCCNCC#N 1126333718 757862048 /nfs/dbraw/zinc/86/20/48/757862048.db2.gz MTZVUNBEWZAKSM-UHFFFAOYSA-N 0 0 193.250 0.019 20 30 ACEDRN CC1(C)C[C@H]1C(=O)NCCNCC#N 1125782395 757862094 /nfs/dbraw/zinc/86/20/94/757862094.db2.gz CYYVNQZKRQNHRY-QMMMGPOBSA-N 0 0 195.266 0.262 20 30 ACEDRN C[C@H](C(=O)NCCNCC#N)C1CC1 1125329333 757862124 /nfs/dbraw/zinc/86/21/24/757862124.db2.gz CWPAVIMKYOBMDO-QMMMGPOBSA-N 0 0 195.266 0.262 20 30 ACEDRN CC[C@H](C)CC(=O)NCCNCC#N 1126306391 757862330 /nfs/dbraw/zinc/86/23/30/757862330.db2.gz FVWZXWXKHXZZCK-VIFPVBQESA-N 0 0 197.282 0.652 20 30 ACEDRN N#CCNCCNC(=O)CCC1CC1 1125020068 757862527 /nfs/dbraw/zinc/86/25/27/757862527.db2.gz RCIIETOEZKRGAL-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN N#CCNCCNC(=O)C=C1CCC1 1125561873 757862570 /nfs/dbraw/zinc/86/25/70/757862570.db2.gz TWYPRMBTCASQOJ-UHFFFAOYSA-N 0 0 193.250 0.326 20 30 ACEDRN N#CCNCCNC(=O)/C=C/C1CC1 1125260690 757862606 /nfs/dbraw/zinc/86/26/06/757862606.db2.gz OOMSKLVUUGMMMW-ONEGZZNKSA-N 0 0 193.250 0.182 20 30 ACEDRN CC(C)=C(F)C(=O)NCCNCC#N 1125620317 757862842 /nfs/dbraw/zinc/86/28/42/757862842.db2.gz WQBSSBZJJMKFAP-UHFFFAOYSA-N 0 0 199.229 0.479 20 30 ACEDRN C[C@@H](C(=O)NCCNCC#N)C1CC1 1125329329 757862854 /nfs/dbraw/zinc/86/28/54/757862854.db2.gz CWPAVIMKYOBMDO-MRVPVSSYSA-N 0 0 195.266 0.262 20 30 ACEDRN CN(C(=O)CO)c1ccc(C#N)cc1 1126425577 757863029 /nfs/dbraw/zinc/86/30/29/757863029.db2.gz NNCFUHNWVLSTAR-UHFFFAOYSA-N 0 0 190.202 0.513 20 30 ACEDRN CC1(C)C[C@@H]1C(=O)NCCNCC#N 1125782294 757863213 /nfs/dbraw/zinc/86/32/13/757863213.db2.gz CYYVNQZKRQNHRY-MRVPVSSYSA-N 0 0 195.266 0.262 20 30 ACEDRN N#CCNCCNC(=O)C1CC=CC1 1125128573 757863333 /nfs/dbraw/zinc/86/33/33/757863333.db2.gz BBQUNUPGFGHKOF-UHFFFAOYSA-N 0 0 193.250 0.182 20 30 ACEDRN CC[C@@H](C)CC(=O)NCCNCC#N 1126306390 757863358 /nfs/dbraw/zinc/86/33/58/757863358.db2.gz FVWZXWXKHXZZCK-SECBINFHSA-N 0 0 197.282 0.652 20 30 ACEDRN N#CCNCCNC(=O)CC1CCC1 1125271326 757863463 /nfs/dbraw/zinc/86/34/63/757863463.db2.gz WVWDGXNMIRPYEK-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN CC/C(C)=C\C(=O)NCCNCC#N 1126752992 757863545 /nfs/dbraw/zinc/86/35/45/757863545.db2.gz UCUZNANXRBOHAI-HJWRWDBZSA-N 0 0 195.266 0.572 20 30 ACEDRN C/C=C(/C)C(=O)NCCNCC#N 1125436893 757863763 /nfs/dbraw/zinc/86/37/63/757863763.db2.gz AJWJDUXVMDBUMC-BAQGIRSFSA-N 0 0 181.239 0.182 20 30 ACEDRN N#CCNCCNC(=O)/C=C\C1CC1 1125260688 757863835 /nfs/dbraw/zinc/86/38/35/757863835.db2.gz OOMSKLVUUGMMMW-ARJAWSKDSA-N 0 0 193.250 0.182 20 30 ACEDRN CC1CC(C(=O)NCCNCC#N)C1 1125504886 757863895 /nfs/dbraw/zinc/86/38/95/757863895.db2.gz UJJQFLNHFRXCLJ-UHFFFAOYSA-N 0 0 195.266 0.262 20 30 ACEDRN N#CCNCCNC(=O)C1=CCCC1 1125624521 757863813 /nfs/dbraw/zinc/86/38/13/757863813.db2.gz CWGZQIKAXZTHPJ-UHFFFAOYSA-N 0 0 193.250 0.326 20 30 ACEDRN CC/C(C)=C/C(=O)NCCNCC#N 1126752991 757863907 /nfs/dbraw/zinc/86/39/07/757863907.db2.gz UCUZNANXRBOHAI-CMDGGOBGSA-N 0 0 195.266 0.572 20 30 ACEDRN C[C@H]1C[C@H]1CC(=O)NCCNCC#N 1133339394 757865026 /nfs/dbraw/zinc/86/50/26/757865026.db2.gz WRHCZDNVEWMLFA-IUCAKERBSA-N 0 0 195.266 0.262 20 30 ACEDRN CCC(C)(C)C(=O)NCCNCC#N 1133164033 757864953 /nfs/dbraw/zinc/86/49/53/757864953.db2.gz LERJHXGSZIOOPW-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN C[C@H]1C[C@@H]1CC(=O)NCCNCC#N 1133339393 757864981 /nfs/dbraw/zinc/86/49/81/757864981.db2.gz WRHCZDNVEWMLFA-DTWKUNHWSA-N 0 0 195.266 0.262 20 30 ACEDRN C#CC[NH2+]CCNC(=O)C1(C)CCC1 1132452036 757865069 /nfs/dbraw/zinc/86/50/69/757865069.db2.gz UEVHAPPHEHPDEM-UHFFFAOYSA-N 0 0 194.278 0.516 20 30 ACEDRN C#CC[NH2+]CCNC(=O)[C@H](F)CC 1132433472 757865107 /nfs/dbraw/zinc/86/51/07/757865107.db2.gz PNCZDAYKVWLWOE-MRVPVSSYSA-N 0 0 186.230 0.074 20 30 ACEDRN CC1(CC(=O)NCCNCC#N)CC1 1131482790 757865126 /nfs/dbraw/zinc/86/51/26/757865126.db2.gz YLZBOONRUUDJBI-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN C=CC(C)(C)C(=O)NCCNCC#N 1132401790 757865204 /nfs/dbraw/zinc/86/52/04/757865204.db2.gz DYSNLVWFNURLQP-UHFFFAOYSA-N 0 0 195.266 0.428 20 30 ACEDRN C#CC[NH2+]CCNC(=O)C(C)(C)C=C 1132402664 757865809 /nfs/dbraw/zinc/86/58/09/757865809.db2.gz UNIMBQBRCPWNMO-UHFFFAOYSA-N 0 0 194.278 0.538 20 30 ACEDRN C#CC[NH2+]CCNC(=O)CC1(C)CC1 1131482313 757865977 /nfs/dbraw/zinc/86/59/77/757865977.db2.gz DLZUUJYLGFISOI-UHFFFAOYSA-N 0 0 194.278 0.516 20 30 ACEDRN C[C@@H]1C[C@@H]1CC(=O)NCCNCC#N 1133339395 757866111 /nfs/dbraw/zinc/86/61/11/757866111.db2.gz WRHCZDNVEWMLFA-RKDXNWHRSA-N 0 0 195.266 0.262 20 30 ACEDRN C=CCCCC(=O)NCCNCC#N 1133154949 757866133 /nfs/dbraw/zinc/86/61/33/757866133.db2.gz YOBBFPWESGUGFQ-UHFFFAOYSA-N 0 0 195.266 0.572 20 30 ACEDRN C#CC[NH2+]CCNC(=O)[C@@H](F)CC 1132433473 757866242 /nfs/dbraw/zinc/86/62/42/757866242.db2.gz PNCZDAYKVWLWOE-QMMMGPOBSA-N 0 0 186.230 0.074 20 30 ACEDRN C[C@@H]1C[C@H]1CC(=O)NCCNCC#N 1133339392 757866401 /nfs/dbraw/zinc/86/64/01/757866401.db2.gz WRHCZDNVEWMLFA-BDAKNGLRSA-N 0 0 195.266 0.262 20 30 ACEDRN CC1(C(=O)NCCNCC#N)CCC1 1132451504 757866760 /nfs/dbraw/zinc/86/67/60/757866760.db2.gz CVCLIKDXOXXWAR-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN C#CC[NH2+]CCNC(=O)CCCF 1132467355 757866853 /nfs/dbraw/zinc/86/68/53/757866853.db2.gz ZQEZUDPGFYQXDI-UHFFFAOYSA-N 0 0 186.230 0.075 20 30 ACEDRN C=C(C)CCC(=O)NCCNCC#N 1128405190 757866992 /nfs/dbraw/zinc/86/69/92/757866992.db2.gz SPOBNCUAVHFYSR-UHFFFAOYSA-N 0 0 195.266 0.572 20 30 ACEDRN N#Cc1ccc(NC(=O)CO)cc1F 1129572838 757867126 /nfs/dbraw/zinc/86/71/26/757867126.db2.gz OSCYOUGDHXDTLA-UHFFFAOYSA-N 0 0 194.165 0.628 20 30 ACEDRN CC[C@@H]1C[C@H]1C(=O)NCCNCC#N 1134066280 757868005 /nfs/dbraw/zinc/86/80/05/757868005.db2.gz HDOLABMXVKXORQ-RKDXNWHRSA-N 0 0 195.266 0.262 20 30 ACEDRN CC(C)[C@@H](C)C(=O)NCCNCC#N 1134652289 757868016 /nfs/dbraw/zinc/86/80/16/757868016.db2.gz XXEZMURRASAAOM-SECBINFHSA-N 0 0 197.282 0.508 20 30 ACEDRN N#CCNCCNC(=O)[C@@H]1CC12CC2 1134305171 757868042 /nfs/dbraw/zinc/86/80/42/757868042.db2.gz KFLMEHQQDSCSOE-QMMMGPOBSA-N 0 0 193.250 0.016 20 30 ACEDRN CCC(=O)N[C@@H](C)C[C@@H](C)NCC#N 1133420210 757868192 /nfs/dbraw/zinc/86/81/92/757868192.db2.gz WPFSQVFONKKFDK-BDAKNGLRSA-N 0 0 197.282 0.793 20 30 ACEDRN CC(=O)N[C@@H](C)C[C@@H](C)NCC#N 1133428075 757868348 /nfs/dbraw/zinc/86/83/48/757868348.db2.gz UWYIORQTPAOTEY-SFYZADRCSA-N 0 0 183.255 0.403 20 30 ACEDRN CCC(=O)N[C@H](C)C[C@@H](C)NCC#N 1133420213 757868926 /nfs/dbraw/zinc/86/89/26/757868926.db2.gz WPFSQVFONKKFDK-RKDXNWHRSA-N 0 0 197.282 0.793 20 30 ACEDRN CC(=O)N[C@@H](C)C[C@H](C)NCC#N 1133428076 757869203 /nfs/dbraw/zinc/86/92/03/757869203.db2.gz UWYIORQTPAOTEY-YUMQZZPRSA-N 0 0 183.255 0.403 20 30 ACEDRN CC(C)[C@H](C)C(=O)NCCNCC#N 1134652311 757869470 /nfs/dbraw/zinc/86/94/70/757869470.db2.gz XXEZMURRASAAOM-VIFPVBQESA-N 0 0 197.282 0.508 20 30 ACEDRN CC(=O)N[C@H](C)C[C@H](C)NCC#N 1133428074 757869662 /nfs/dbraw/zinc/86/96/62/757869662.db2.gz UWYIORQTPAOTEY-JGVFFNPUSA-N 0 0 183.255 0.403 20 30 ACEDRN CC(=O)N[C@H](C)C[C@@H](C)NCC#N 1133428073 757869778 /nfs/dbraw/zinc/86/97/78/757869778.db2.gz UWYIORQTPAOTEY-HTQZYQBOSA-N 0 0 183.255 0.403 20 30 ACEDRN CCC(=O)N[C@H](C)C[C@H](C)NCC#N 1133420211 757869844 /nfs/dbraw/zinc/86/98/44/757869844.db2.gz WPFSQVFONKKFDK-DTWKUNHWSA-N 0 0 197.282 0.793 20 30 ACEDRN CCC1(C(=O)NCCNCC#N)CC1 1133406796 757869970 /nfs/dbraw/zinc/86/99/70/757869970.db2.gz LXWXSVQKYVMGMV-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN N#CCNCCNC(=O)[C@H]1CC12CC2 1134305170 757870065 /nfs/dbraw/zinc/87/00/65/757870065.db2.gz KFLMEHQQDSCSOE-MRVPVSSYSA-N 0 0 193.250 0.016 20 30 ACEDRN CCC(=O)N[C@@H](C)C[C@H](C)NCC#N 1133420212 757870621 /nfs/dbraw/zinc/87/06/21/757870621.db2.gz WPFSQVFONKKFDK-IUCAKERBSA-N 0 0 197.282 0.793 20 30 ACEDRN CNC(=O)c1csc(C#N)c1 1136132887 757872536 /nfs/dbraw/zinc/87/25/36/757872536.db2.gz GUVWWXPFTWPJEO-UHFFFAOYSA-N 0 0 166.205 0.979 20 30 ACEDRN CN(C)C(=O)c1ccc(C#N)n1C 1136147543 757872942 /nfs/dbraw/zinc/87/29/42/757872942.db2.gz HBCRWGCHUAKLID-UHFFFAOYSA-N 0 0 177.207 0.599 20 30 ACEDRN Cc1[nH]c(C#N)cc1C(=O)N(C)C 1136147654 757873261 /nfs/dbraw/zinc/87/32/61/757873261.db2.gz MBIQIHUFVAWNJD-UHFFFAOYSA-N 0 0 177.207 0.897 20 30 ACEDRN CCOCCCC(=O)NCCC#N 88262090 573109574 /nfs/dbraw/zinc/10/95/74/573109574.db2.gz VHXGOUUUFJZNNQ-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](CO)C1CC1 308263027 573109607 /nfs/dbraw/zinc/10/96/07/573109607.db2.gz OGIOVAGKBHVAAX-XPUUQOCRSA-N 0 0 182.223 0.033 20 30 ACEDRN Cc1csc(C=NN[C@@H](C)CO)n1 308264502 573112642 /nfs/dbraw/zinc/11/26/42/573112642.db2.gz PDBDDKXNOAFVNR-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1cc(C)c(C=NNCCO)[nH]1 393502638 573117760 /nfs/dbraw/zinc/11/77/60/573117760.db2.gz VNOYFNQTINVURK-UHFFFAOYSA-N 0 0 181.239 0.547 20 30 ACEDRN C[C@@](O)(C=O)C(F)(F)F 85703201 573121694 /nfs/dbraw/zinc/12/16/94/573121694.db2.gz LSNASLNKABPJLR-GSVOUGTGSA-N 0 0 142.076 0.499 20 30 ACEDRN C#CCCN(CC#N)CC(=O)OC 308288580 573148373 /nfs/dbraw/zinc/14/83/73/573148373.db2.gz CCSATFXCWUTEII-UHFFFAOYSA-N 0 0 180.207 0.008 20 30 ACEDRN C#CCONC(=O)Cc1ccsc1 308506500 573152640 /nfs/dbraw/zinc/15/26/40/573152640.db2.gz ZJYQPGOQBKLNSE-UHFFFAOYSA-N 0 0 195.243 0.972 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])C[Si](C)(C)C 1588423843 958209740 /nfs/dbraw/zinc/20/97/40/958209740.db2.gz GMXJBLHMWPTJAJ-UHFFFAOYSA-N 0 0 199.326 0.884 20 30 ACEDRN COC/C=C\C(=O)N[C@H](C)CC#N 308507308 573162801 /nfs/dbraw/zinc/16/28/01/573162801.db2.gz ZWSYSYNTDGDZGH-TUUFMJSCSA-N 0 0 182.223 0.607 20 30 ACEDRN COCC(=NNC[C@@H](C)O)C1CC1 393506141 573169484 /nfs/dbraw/zinc/16/94/84/573169484.db2.gz XDLUYLWAKQNWCM-SSDOTTSWSA-N 0 0 186.255 0.369 20 30 ACEDRN C#CCON=Cc1cc(C)ncn1 308291537 573170934 /nfs/dbraw/zinc/17/09/34/573170934.db2.gz JMZVPLOCQITREY-UHFFFAOYSA-N 0 0 175.191 0.769 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1nnc(C)o1 1142004111 757992278 /nfs/dbraw/zinc/99/22/78/757992278.db2.gz HPFRZUBQOVYYRT-LURJTMIESA-N 0 0 193.206 0.058 20 30 ACEDRN C[C@H](NC(=O)CC#N)c1ccn(C)n1 1141998675 757992599 /nfs/dbraw/zinc/99/25/99/757992599.db2.gz SCPRQUJIFQLXQD-ZETCQYMHSA-N 0 0 192.222 0.511 20 30 ACEDRN C#CCOCCNC(=O)/C=C\SC 308296099 573182983 /nfs/dbraw/zinc/18/29/83/573182983.db2.gz IEBBCUIVZRRXKA-YWEYNIOJSA-N 0 0 199.275 0.629 20 30 ACEDRN C[C@@H](O)C(=O)NCC(C)(C)CC#N 1141961340 757993386 /nfs/dbraw/zinc/99/33/86/757993386.db2.gz COUJABDYDUPCBW-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1nnc(C)o1 1142004112 757993405 /nfs/dbraw/zinc/99/34/05/757993405.db2.gz HPFRZUBQOVYYRT-ZCFIWIBFSA-N 0 0 193.206 0.058 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C1CC(=O)C1 1142057260 757993785 /nfs/dbraw/zinc/99/37/85/757993785.db2.gz STTDSKXPZBISFD-SSDOTTSWSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1ccn(C)n1 1141998674 757993985 /nfs/dbraw/zinc/99/39/85/757993985.db2.gz SCPRQUJIFQLXQD-SSDOTTSWSA-N 0 0 192.222 0.511 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C1CC(=O)C1 1142057261 757994875 /nfs/dbraw/zinc/99/48/75/757994875.db2.gz STTDSKXPZBISFD-ZETCQYMHSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H](O)C(=O)NCC(C)(C)CC#N 1141961341 757995222 /nfs/dbraw/zinc/99/52/22/757995222.db2.gz COUJABDYDUPCBW-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCNC(=O)CS[C@H](C)C(C)=O 308298692 573186587 /nfs/dbraw/zinc/18/65/87/573186587.db2.gz KYTYUKIPKGGTJU-MRVPVSSYSA-N 0 0 199.275 0.447 20 30 ACEDRN C#CCOCC[NH2+]C(C)(C)C(=O)[O-] 1588430295 958253010 /nfs/dbraw/zinc/25/30/10/958253010.db2.gz AFJDYQPQZBIVRY-UHFFFAOYSA-N 0 0 185.223 0.089 20 30 ACEDRN C#CCOCC[NH2+][C@H](C(=O)[O-])C(C)C 1588431144 958263774 /nfs/dbraw/zinc/26/37/74/958263774.db2.gz KQHDWZMKEUNLFO-VIFPVBQESA-N 0 0 199.250 0.335 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1 1588431216 958266101 /nfs/dbraw/zinc/26/61/01/958266101.db2.gz UQTHWQUIYNNMLF-VHSXEESVSA-N 0 0 193.246 0.662 20 30 ACEDRN C#CCOCC[N@@H+](CC)[C@@H](C)C(=O)[O-] 1588431706 958273828 /nfs/dbraw/zinc/27/38/28/958273828.db2.gz VFXQVTTVJNLFNH-VIFPVBQESA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCOCC[N@H+]1CCC[C@H]1C(=O)[O-] 1588431682 958274601 /nfs/dbraw/zinc/27/46/01/958274601.db2.gz VFBXUEHCSXTBFZ-VIFPVBQESA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCOCC[N@@H+](CC)[C@H](C)C(=O)[O-] 1588431685 958274676 /nfs/dbraw/zinc/27/46/76/958274676.db2.gz VFXQVTTVJNLFNH-SECBINFHSA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCN(C)Cc1nnc(CC)[nH]1 308302614 573192800 /nfs/dbraw/zinc/19/28/00/573192800.db2.gz LQQBAQOUTPWQER-UHFFFAOYSA-N 0 0 178.239 0.432 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)C(F)F 1142783186 758044196 /nfs/dbraw/zinc/04/41/96/758044196.db2.gz BJYKHRNCHCKXRN-UHFFFAOYSA-N 0 0 186.121 0.485 20 30 ACEDRN CC1(C(=O)OCCCC#N)COC1 308303809 573194177 /nfs/dbraw/zinc/19/41/77/573194177.db2.gz NGIFBVMDKVHKQO-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1n[nH]cc1C#N 1142808077 758048536 /nfs/dbraw/zinc/04/85/36/758048536.db2.gz CJLAFWVFCBDGBH-RXMQYKEDSA-N 0 0 189.178 0.380 20 30 ACEDRN CCOCC(=O)NCC1(C#N)CCC1 1142830618 758049318 /nfs/dbraw/zinc/04/93/18/758049318.db2.gz XFEKRFQHNNVINW-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN COCC(=O)NCC1(C#N)CCC1 1142821199 758050813 /nfs/dbraw/zinc/05/08/13/758050813.db2.gz IVMDYYKCUQBKNU-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN COCC(=O)Nc1cccc(C#N)n1 1142816481 758052184 /nfs/dbraw/zinc/05/21/84/758052184.db2.gz OZHRABPQRZGZRP-UHFFFAOYSA-N 0 0 191.190 0.538 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1n[nH]cc1C#N 1142808078 758053213 /nfs/dbraw/zinc/05/32/13/758053213.db2.gz CJLAFWVFCBDGBH-YFKPBYRVSA-N 0 0 189.178 0.380 20 30 ACEDRN N#CCCCCNC(=O)CCC(N)=O 1142958749 758061103 /nfs/dbraw/zinc/06/11/03/758061103.db2.gz XQWNKYKORUSKHE-UHFFFAOYSA-N 0 0 197.238 0.062 20 30 ACEDRN C[C@H]1CC[C@H](C=NOCC(N)=O)C1 308305949 573199011 /nfs/dbraw/zinc/19/90/11/573199011.db2.gz OLELFNNGSPJHGV-YUMQZZPRSA-N 0 0 184.239 0.910 20 30 ACEDRN C=C(C)CNC(=[NH2+])NCCC(=O)[O-] 1588439867 958324592 /nfs/dbraw/zinc/32/45/92/958324592.db2.gz IMFMXEJCTUYYRP-UHFFFAOYSA-N 0 0 185.227 0.151 20 30 ACEDRN C=C(C)CC[NH2+][C@@]1(C(=O)[O-])CCOC1 1588441288 958335047 /nfs/dbraw/zinc/33/50/47/958335047.db2.gz IMAMFBRLTCAMDL-JTQLQIEISA-N 0 0 199.250 0.786 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1COC[C@H]1OC 1143226929 758077520 /nfs/dbraw/zinc/07/75/20/758077520.db2.gz PJHAJKZXGSBLEM-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C(C)CC[NH2+][C@]1(C(=O)[O-])CCOC1 1588441291 958335927 /nfs/dbraw/zinc/33/59/27/958335927.db2.gz IMAMFBRLTCAMDL-SNVBAGLBSA-N 0 0 199.250 0.786 20 30 ACEDRN N#CC1(NC(=O)[C@H]2C[C@@H]2F)CCC1 1143430232 758079465 /nfs/dbraw/zinc/07/94/65/758079465.db2.gz KYRAHJPPWGDUKB-BQBZGAKWSA-N 0 0 182.198 0.907 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C(C)(C)C#N 1143399184 758082748 /nfs/dbraw/zinc/08/27/48/758082748.db2.gz JQWQIIMFNJRMCV-ZETCQYMHSA-N 0 0 179.223 0.907 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@H]2C[C@@H]2F)C1 1143430249 758082930 /nfs/dbraw/zinc/08/29/30/758082930.db2.gz LTYBMNGPLRRYAB-BQBZGAKWSA-N 0 0 182.198 0.716 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C(C)(C)C#N 1143399183 758083656 /nfs/dbraw/zinc/08/36/56/758083656.db2.gz JQWQIIMFNJRMCV-SSDOTTSWSA-N 0 0 179.223 0.907 20 30 ACEDRN C#CC(=O)N(C)CCOCC1CC1 308307569 573202672 /nfs/dbraw/zinc/20/26/72/573202672.db2.gz OWBKAPYPEGUJNV-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@@H]1F 1143446357 758084519 /nfs/dbraw/zinc/08/45/19/758084519.db2.gz SHZVCKQBQPRGAB-ACZMJKKPSA-N 0 0 155.172 0.482 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)[C@H]1C[C@@H]1F 1143430597 758084794 /nfs/dbraw/zinc/08/47/94/758084794.db2.gz SNRBTYJUMRJSCO-WHFBIAKZSA-N 0 0 194.169 0.578 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1C[C@@H]1F 1143437885 758086376 /nfs/dbraw/zinc/08/63/76/758086376.db2.gz XTSZONLAMUXCGK-WDSKDSINSA-N 0 0 156.160 0.326 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1F 1143437764 758086617 /nfs/dbraw/zinc/08/66/17/758086617.db2.gz LBVNCUYSHZEGRP-CSMHCCOUSA-N 0 0 198.197 0.095 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@H]1C[C@@H]1F 1143437882 758087185 /nfs/dbraw/zinc/08/71/85/758087185.db2.gz MJFFBLAZOWCZHG-VQVTYTSYSA-N 0 0 170.187 0.715 20 30 ACEDRN C#CCCCNC(=O)[C@H]1C[C@@H]1F 1143445495 758088718 /nfs/dbraw/zinc/08/87/18/758088718.db2.gz JEFOYZCXWBLVHP-YUMQZZPRSA-N 0 0 169.199 0.874 20 30 ACEDRN N#C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2F)CCO1 1143438243 758088985 /nfs/dbraw/zinc/08/89/85/758088985.db2.gz ZIENTRMGDBGYQG-CSMHCCOUSA-N 0 0 198.197 0.095 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@@H]1F 1143445803 758090017 /nfs/dbraw/zinc/09/00/17/758090017.db2.gz PCHKZNRYRRPJTL-WDSKDSINSA-N 0 0 141.145 0.094 20 30 ACEDRN C#CC(=O)NCC1(CC)COC1 1143915905 758097350 /nfs/dbraw/zinc/09/73/50/758097350.db2.gz PEOIDTWHPCDXRQ-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CC(=O)N[C@H]1CC[C@@H](C(=O)OC)C1 1143916239 758098303 /nfs/dbraw/zinc/09/83/03/758098303.db2.gz XXDFSYBUAGUADB-SFYZADRCSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CC(=O)N[C@H]1CCc2n[nH]cc2C1 1143915686 758098442 /nfs/dbraw/zinc/09/84/42/758098442.db2.gz IKEJKZYHVDVNEJ-QMMMGPOBSA-N 0 0 189.218 0.016 20 30 ACEDRN C#CC(=O)N[C@@H]1CCc2n[nH]cc2C1 1143915685 758098800 /nfs/dbraw/zinc/09/88/00/758098800.db2.gz IKEJKZYHVDVNEJ-MRVPVSSYSA-N 0 0 189.218 0.016 20 30 ACEDRN Cn1ccc(CS)n1 123839475 573208154 /nfs/dbraw/zinc/20/81/54/573208154.db2.gz OWVCTVNASONDDA-UHFFFAOYSA-N 0 0 128.200 0.850 20 30 ACEDRN CC#CC(=O)NCCCCOCC 308316775 573214658 /nfs/dbraw/zinc/21/46/58/573214658.db2.gz XJYJUVKKZMCOSB-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CN(C)C(=O)NCCC#N 85956381 573214442 /nfs/dbraw/zinc/21/44/42/573214442.db2.gz JBKSATFYWLHFJO-UHFFFAOYSA-N 0 0 141.174 0.171 20 30 ACEDRN C#CCN(CC#N)C(=O)/C=C/SC 308317013 573218186 /nfs/dbraw/zinc/21/81/86/573218186.db2.gz XQSIPJAIVCPART-XBXARRHUSA-N 0 0 194.259 0.848 20 30 ACEDRN O=CCc1ccc(F)cn1 115755479 573218910 /nfs/dbraw/zinc/21/89/10/573218910.db2.gz IZRGXRWWJIYUSQ-UHFFFAOYSA-N 0 0 139.129 0.962 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)c1ncccn1 1147415072 758163716 /nfs/dbraw/zinc/16/37/16/758163716.db2.gz UCYZDSIKGAAFGX-SSDOTTSWSA-N 0 0 190.206 0.461 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)c1ncccn1 1147415075 758164333 /nfs/dbraw/zinc/16/43/33/758164333.db2.gz UCYZDSIKGAAFGX-ZETCQYMHSA-N 0 0 190.206 0.461 20 30 ACEDRN C=C[C@@H](COC)[NH2+][C@H](C)CC(=O)[O-] 1588453358 958436095 /nfs/dbraw/zinc/43/60/95/958436095.db2.gz XKGWKINLHFMSKP-SFYZADRCSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@@H](COC)[NH2+][C@@H](C)CC(=O)[O-] 1588453359 958436227 /nfs/dbraw/zinc/43/62/27/958436227.db2.gz XKGWKINLHFMSKP-YUMQZZPRSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@H](COC)[NH2+][C@H](C)CC(=O)[O-] 1588453356 958436462 /nfs/dbraw/zinc/43/64/62/958436462.db2.gz XKGWKINLHFMSKP-HTQZYQBOSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@H](COC)[NH2+][C@@H](C)CC(=O)[O-] 1588453357 958436555 /nfs/dbraw/zinc/43/65/55/958436555.db2.gz XKGWKINLHFMSKP-JGVFFNPUSA-N 0 0 187.239 0.640 20 30 ACEDRN CCOCCn1cc(C#N)nn1 603335467 573220612 /nfs/dbraw/zinc/22/06/12/573220612.db2.gz LDRVIPOTUQLBSO-UHFFFAOYSA-N 0 0 166.184 0.186 20 30 ACEDRN C[C@@H]1CC[C@H](Cn2cc(C#N)nn2)O1 603333518 573220725 /nfs/dbraw/zinc/22/07/25/573220725.db2.gz HCZRAVMATBVUML-VXNVDRBHSA-N 0 0 192.222 0.717 20 30 ACEDRN CCOCCON=Cc1c[nH]cn1 308318210 573220961 /nfs/dbraw/zinc/22/09/61/573220961.db2.gz YNHCTSAGONBLFD-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C=CCC[NH2+]C1(C(=O)[O-])CCOCC1 1588459948 958471524 /nfs/dbraw/zinc/47/15/24/958471524.db2.gz LPCRNUJDIKNMEJ-UHFFFAOYSA-N 0 0 199.250 0.786 20 30 ACEDRN C#CC[N@@H+](C)C[C@@H](O)CCOCC 308311093 573226873 /nfs/dbraw/zinc/22/68/73/573226873.db2.gz RPQVHNJFXNVERR-JTQLQIEISA-N 0 0 185.267 0.339 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@@H](F)C1 689935215 573227038 /nfs/dbraw/zinc/22/70/38/573227038.db2.gz KJTXYPWFSGUDHJ-NKWVEPMBSA-N 0 0 170.187 0.716 20 30 ACEDRN C=CCN1CC(=O)N(OCC)C1=O 308312493 573229339 /nfs/dbraw/zinc/22/93/39/573229339.db2.gz SWGKOEZHLWHVIC-UHFFFAOYSA-N 0 0 184.195 0.388 20 30 ACEDRN CC[C@@H](C)N(OC)C(=O)C=NOC 308312512 573229393 /nfs/dbraw/zinc/22/93/93/573229393.db2.gz SGVDJHTZYJSBDQ-SSDOTTSWSA-N 0 0 188.227 0.807 20 30 ACEDRN OCCNN=C1CC(C(F)F)C1 393510552 573229667 /nfs/dbraw/zinc/22/96/67/573229667.db2.gz XXBNSYOMZRRTDR-UHFFFAOYSA-N 0 0 178.182 0.599 20 30 ACEDRN C=CC[C@H](CO)[NH2+]C1CC(C(=O)[O-])C1 1573330040 958514628 /nfs/dbraw/zinc/51/46/28/958514628.db2.gz SLEQNDTVFBDLIM-QJAFJHJLSA-N 0 0 199.250 0.376 20 30 ACEDRN C=CC[C@@H](CO)[NH2+]C1CC(C(=O)[O-])C1 1573330039 958515121 /nfs/dbraw/zinc/51/51/21/958515121.db2.gz SLEQNDTVFBDLIM-MGURRDGZSA-N 0 0 199.250 0.376 20 30 ACEDRN C#CCNC(=O)[C@@H](OC)[C@@H](C)CC 308313434 573234262 /nfs/dbraw/zinc/23/42/62/573234262.db2.gz SWEZDPKYHGYYHF-IUCAKERBSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CC(=O)NC[C@@H](OC)C(F)(F)F 308316127 573235324 /nfs/dbraw/zinc/23/53/24/573235324.db2.gz WZJFBJFKEOPZQC-RXMQYKEDSA-N 0 0 195.140 0.313 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCC#N 308323828 573235450 /nfs/dbraw/zinc/23/54/50/573235450.db2.gz DJNWOZISOPBRAU-VIFPVBQESA-N 0 0 182.223 0.343 20 30 ACEDRN C#CC(C)(C)NS(=O)(=O)CC 69680628 573235783 /nfs/dbraw/zinc/23/57/83/573235783.db2.gz KQLWUNRNCFAGGF-UHFFFAOYSA-N 0 0 175.253 0.338 20 30 ACEDRN C#CCN[C@@H](c1nncn1C)C(C)C 308527136 573235941 /nfs/dbraw/zinc/23/59/41/573235941.db2.gz QXLYPHGCZJJCHL-SECBINFHSA-N 0 0 192.266 0.735 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)CC(=O)[O-] 1588478581 958568702 /nfs/dbraw/zinc/56/87/02/958568702.db2.gz PORCJMHHWYPPGZ-HLTSFMKQSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)CC(=O)[O-] 1588478582 958568977 /nfs/dbraw/zinc/56/89/77/958568977.db2.gz PORCJMHHWYPPGZ-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+]CCCC(=O)[O-] 1588478782 958571991 /nfs/dbraw/zinc/57/19/91/958571991.db2.gz WKAFCKAXUQCOAF-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCC#N 308323827 573238896 /nfs/dbraw/zinc/23/88/96/573238896.db2.gz DJNWOZISOPBRAU-SECBINFHSA-N 0 0 182.223 0.343 20 30 ACEDRN C=CCCC(=O)n1ncc(C#N)c1N 308526134 573238923 /nfs/dbraw/zinc/23/89/23/573238923.db2.gz QSGWCZBTKWLFSF-UHFFFAOYSA-N 0 0 190.206 0.943 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C/C=C\C 308315576 573238925 /nfs/dbraw/zinc/23/89/25/573238925.db2.gz VDOIYNWVUBWLTK-LVCFMKKZSA-N 0 0 181.235 0.453 20 30 ACEDRN CC#CC[N@@H+]1[C@H](C)CC[C@@H]1C(=O)[O-] 1588479080 958577944 /nfs/dbraw/zinc/57/79/44/958577944.db2.gz WVXUCDRQENIQTP-RKDXNWHRSA-N 0 0 181.235 0.947 20 30 ACEDRN C#CC[C@H]([NH2+]C(C)C)C(=O)[O-] 128057802 958629433 /nfs/dbraw/zinc/62/94/33/958629433.db2.gz KWEREDMRZXCNOC-ZETCQYMHSA-N 0 0 155.197 0.461 20 30 ACEDRN C#CC[C@@H]([NH2+]C(C)C)C(=O)[O-] 128058030 958630115 /nfs/dbraw/zinc/63/01/15/958630115.db2.gz KWEREDMRZXCNOC-SSDOTTSWSA-N 0 0 155.197 0.461 20 30 ACEDRN CC#CC(=O)N[C@H](CO)CC(F)F 308320948 573243355 /nfs/dbraw/zinc/24/33/55/573243355.db2.gz BARRBKSYAXWQDL-LURJTMIESA-N 0 0 191.177 0.142 20 30 ACEDRN C=CCOC(=O)c1c(C)noc1N 308319969 573245452 /nfs/dbraw/zinc/24/54/52/573245452.db2.gz ZVFJACQKMTWJFW-UHFFFAOYSA-N 0 0 182.179 0.908 20 30 ACEDRN C#CCCCC(=O)NCC(=O)CC 308321970 573246715 /nfs/dbraw/zinc/24/67/15/573246715.db2.gz ZFJGOXTXIATIHY-UHFFFAOYSA-N 0 0 181.235 0.885 20 30 ACEDRN C=CCCOCCNC(=O)C#CC 308322253 573249499 /nfs/dbraw/zinc/24/94/99/573249499.db2.gz CEHYFRFFIHSMRJ-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN C=C(CC)COC(=O)c1cn[nH]n1 308323074 573250954 /nfs/dbraw/zinc/25/09/54/573250954.db2.gz ZYAYAVYSYHMTMV-UHFFFAOYSA-N 0 0 181.195 0.928 20 30 ACEDRN CC#CCCCC(=O)NOCCO 308321657 573251030 /nfs/dbraw/zinc/25/10/30/573251030.db2.gz BQHAIKAHIDZAFP-UHFFFAOYSA-N 0 0 185.223 0.220 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)COC 308328005 573255447 /nfs/dbraw/zinc/25/54/47/573255447.db2.gz GVIKYWRIESUDMY-HTQZYQBOSA-N 0 0 184.239 0.342 20 30 ACEDRN C#C[C@@H](C)NC(=O)COCCC=C 308328707 573255530 /nfs/dbraw/zinc/25/55/30/573255530.db2.gz IWZRCUGMCMQKME-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN C#C[C@@H](C)NCc1cn(C(C)C)nn1 308530761 573255808 /nfs/dbraw/zinc/25/58/08/573255808.db2.gz KTHILQKWSXIXKK-SECBINFHSA-N 0 0 192.266 0.970 20 30 ACEDRN CC#CC(=O)N(CCO)CC1CC1 308329691 573258000 /nfs/dbraw/zinc/25/80/00/573258000.db2.gz JSUAEFYZTWWKFL-UHFFFAOYSA-N 0 0 181.235 0.241 20 30 ACEDRN C[C@@H]([NH2+]CC(C)(C)C#N)C(=O)[O-] 129212307 573260019 /nfs/dbraw/zinc/26/00/19/573260019.db2.gz PEJAKIUDSZVNQW-ZCFIWIBFSA-N 0 0 170.212 0.599 20 30 ACEDRN C[C@H](CO)NN=CC1CCOCC1 308331812 573261174 /nfs/dbraw/zinc/26/11/74/573261174.db2.gz LCDXNYUXNLRVHH-MRVPVSSYSA-N 0 0 186.255 0.369 20 30 ACEDRN C#CCCNC(=O)c1cncn1C 236074882 573270383 /nfs/dbraw/zinc/27/03/83/573270383.db2.gz YRCIXTGVRRNBMN-UHFFFAOYSA-N 0 0 177.207 0.173 20 30 ACEDRN C=CCCCC(=O)N1CC(C)(O)C1 308338195 573273153 /nfs/dbraw/zinc/27/31/53/573273153.db2.gz PHTREQFPOBZSOI-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C#CCNC(=O)CCCOCC=C 308339948 573279428 /nfs/dbraw/zinc/27/94/28/573279428.db2.gz QKTFZXQNECJQCP-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN COCC(=O)Nc1ncc(C#N)s1 306231551 573285266 /nfs/dbraw/zinc/28/52/66/573285266.db2.gz CAMZIBRPWCQHIB-UHFFFAOYSA-N 0 0 197.219 0.600 20 30 ACEDRN N#C[C@H](N)Cc1ccn2ncncc12 259402914 573285394 /nfs/dbraw/zinc/28/53/94/573285394.db2.gz BRRVQCPPFVONFG-MRVPVSSYSA-N 0 0 187.206 0.123 20 30 ACEDRN C=CCOCCNCc1cnn(C)n1 308534924 573288094 /nfs/dbraw/zinc/28/80/94/573288094.db2.gz RPCSBCICIGCHNB-UHFFFAOYSA-N 0 0 196.254 0.107 20 30 ACEDRN C#CC[N@@H+](CCC(=O)[O-])C1CSC1 1573463953 958930979 /nfs/dbraw/zinc/93/09/79/958930979.db2.gz SXHXOBCIHPVBHA-UHFFFAOYSA-N 0 0 199.275 0.512 20 30 ACEDRN C=CCOCc1nc(CNCC)no1 393623369 573305965 /nfs/dbraw/zinc/30/59/65/573305965.db2.gz NTBWARRSFWHVGE-UHFFFAOYSA-N 0 0 197.238 0.882 20 30 ACEDRN C=CCOC(=O)C[C@H]1COC(=O)C1 308347943 573308265 /nfs/dbraw/zinc/30/82/65/573308265.db2.gz WMJKQIFYOUWZDC-SSDOTTSWSA-N 0 0 184.191 0.669 20 30 ACEDRN C[C@@H](C#N)OCCN1C(=O)CCC1=O 308546075 573314306 /nfs/dbraw/zinc/31/43/06/573314306.db2.gz OAGCWAKIKIZGFJ-ZETCQYMHSA-N 0 0 196.206 0.064 20 30 ACEDRN CNC(=S)N=NCc1ccccn1 254619470 573328186 /nfs/dbraw/zinc/32/81/86/573328186.db2.gz PIQCUQKVCKNFCL-UHFFFAOYSA-N 0 0 194.263 0.921 20 30 ACEDRN C=C[C@H]1CC[C@@H]1O 117208063 573328216 /nfs/dbraw/zinc/32/82/16/573328216.db2.gz SCAOLGUYHGBWLM-WDSKDSINSA-N 0 0 98.145 0.943 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ncc[nH]1 308349049 573328219 /nfs/dbraw/zinc/32/82/19/573328219.db2.gz XIUWAPGWEXSCRU-LURJTMIESA-N 0 0 182.227 0.104 20 30 ACEDRN C=C(C)COC(=O)C1(C(N)=O)CC1 308346226 573337362 /nfs/dbraw/zinc/33/73/62/573337362.db2.gz VNIFGQBAXXBNDN-UHFFFAOYSA-N 0 0 183.207 0.371 20 30 ACEDRN C[C@H]1COCCN1CCO[C@H](C)C#N 308560030 573337423 /nfs/dbraw/zinc/33/74/23/573337423.db2.gz VHTAISHYCPBQBV-VHSXEESVSA-N 0 0 198.266 0.636 20 30 ACEDRN C#CCCNC(=O)c1cccnc1F 236177125 573338799 /nfs/dbraw/zinc/33/87/99/573338799.db2.gz DBPMFLGWOCTMSU-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN C=C(C)COC(=O)C(C)(CO)CO 308351500 573339232 /nfs/dbraw/zinc/33/92/32/573339232.db2.gz YNWSMILYCCYWRO-UHFFFAOYSA-N 0 0 188.223 0.097 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1(CO)CCC1 129572540 573343273 /nfs/dbraw/zinc/34/32/73/573343273.db2.gz APZUENWTYCCIAG-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](CC)CO 308369865 573343332 /nfs/dbraw/zinc/34/33/32/573343332.db2.gz PSLHYPVARVZTSI-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1(CO)CCC1 129572347 573343430 /nfs/dbraw/zinc/34/34/30/573343430.db2.gz APZUENWTYCCIAG-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN C#CCCNC(=O)C[C@@](C)(O)C=C 308322109 573343593 /nfs/dbraw/zinc/34/35/93/573343593.db2.gz BYZVBFZYDCDUGY-JTQLQIEISA-N 0 0 181.235 0.453 20 30 ACEDRN C=CCCC(=O)O[C@@H]1CCOC1=O 308346283 573344833 /nfs/dbraw/zinc/34/48/33/573344833.db2.gz VRUURVDGUZUMHW-SSDOTTSWSA-N 0 0 184.191 0.811 20 30 ACEDRN CON=CC(=O)NCC(C)(C)C#N 308357385 573353512 /nfs/dbraw/zinc/35/35/12/573353512.db2.gz LCYUPPGCLKJSNA-UHFFFAOYSA-N 0 0 183.211 0.285 20 30 ACEDRN COCCN(C)N=Cc1ccc[nH]1 308364776 573353601 /nfs/dbraw/zinc/35/36/01/573353601.db2.gz NPUMOXAXIGMHBP-UHFFFAOYSA-N 0 0 181.239 0.927 20 30 ACEDRN CCn1cc(C(=O)OCC#N)cn1 308363414 573357054 /nfs/dbraw/zinc/35/70/54/573357054.db2.gz MWSIRYBTUQUUNM-UHFFFAOYSA-N 0 0 179.179 0.583 20 30 ACEDRN CC#CCC[N@@H+]1CCC[C@H]1C(=O)[O-] 161394592 959182281 /nfs/dbraw/zinc/18/22/81/959182281.db2.gz JGWNZYOVMPPXPK-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CCC[N@H+](C)[C@H](C)C(=O)[O-] 161401243 959182630 /nfs/dbraw/zinc/18/26/30/959182630.db2.gz YYJHVKUVAIZOTM-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN CC#CCC[N@@H+](CC)CC(=O)[O-] 161397665 959182697 /nfs/dbraw/zinc/18/26/97/959182697.db2.gz FQFMJSCDXOFXKM-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN CC#CCC[N@H+](C)[C@@H](C)C(=O)[O-] 161401101 959182945 /nfs/dbraw/zinc/18/29/45/959182945.db2.gz YYJHVKUVAIZOTM-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN COCCN(C)N=C(C)[C@H](C)OC 308364377 573358896 /nfs/dbraw/zinc/35/88/96/573358896.db2.gz NOBQKEOWHSCSEG-VIFPVBQESA-N 0 0 188.271 0.975 20 30 ACEDRN C=CCNN=C(CCOC)COC 308363298 573359244 /nfs/dbraw/zinc/35/92/44/573359244.db2.gz MWIJDAOYRPMISL-UHFFFAOYSA-N 0 0 186.255 0.801 20 30 ACEDRN C=C[C@H](CO)[NH2+]Cc1cc(C)n[nH]1 308367360 573359325 /nfs/dbraw/zinc/35/93/25/573359325.db2.gz IJZQGUKIVMMFQD-MRVPVSSYSA-N 0 0 181.239 0.355 20 30 ACEDRN CON(C)C(=O)NCCCCC#N 308369414 573365727 /nfs/dbraw/zinc/36/57/27/573365727.db2.gz PRHLUZFPHUQSMO-UHFFFAOYSA-N 0 0 185.227 0.883 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](CC)CO 308369862 573365826 /nfs/dbraw/zinc/36/58/26/573365826.db2.gz PSLHYPVARVZTSI-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN C=C(C)C[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)[O-] 163709595 959242406 /nfs/dbraw/zinc/24/24/06/959242406.db2.gz FQXKGLNEHLZFOR-JGVFFNPUSA-N 0 0 185.223 0.082 20 30 ACEDRN C=C(C)C[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] 163709459 959242786 /nfs/dbraw/zinc/24/27/86/959242786.db2.gz FQXKGLNEHLZFOR-HTQZYQBOSA-N 0 0 185.223 0.082 20 30 ACEDRN C=CCCC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] 163726236 959244758 /nfs/dbraw/zinc/24/47/58/959244758.db2.gz IBUATUGNCXGPTI-RKDXNWHRSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CCC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] 163743414 959245581 /nfs/dbraw/zinc/24/55/81/959245581.db2.gz HECNOLWSKSVXTL-HTQZYQBOSA-N 0 0 185.223 0.082 20 30 ACEDRN C=CCC[N@@H+]1C[C@@H](O)C[C@@H]1C(=O)[O-] 163743545 959245611 /nfs/dbraw/zinc/24/56/11/959245611.db2.gz HECNOLWSKSVXTL-JGVFFNPUSA-N 0 0 185.223 0.082 20 30 ACEDRN C#CC[N@@H+](C)CCOC(=O)N(C)C 308374724 573374134 /nfs/dbraw/zinc/37/41/34/573374134.db2.gz RSBGFFBPMQZLEK-UHFFFAOYSA-N 0 0 184.239 0.250 20 30 ACEDRN Cc1nc(C=NOCC(N)=O)cs1 308376211 573374257 /nfs/dbraw/zinc/37/42/57/573374257.db2.gz NQPHFYZSIZAIBK-UHFFFAOYSA-N 0 0 199.235 0.287 20 30 ACEDRN C=CCNC(=O)Cc1nnc(C)o1 308376322 573374348 /nfs/dbraw/zinc/37/43/48/573374348.db2.gz NTJQBJFVTRPCFU-UHFFFAOYSA-N 0 0 181.195 0.223 20 30 ACEDRN CC#CCC[N@H+](C)CC(=O)[O-] 165145276 959272773 /nfs/dbraw/zinc/27/27/73/959272773.db2.gz RAOOFPHWSLHLQL-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN CC#CCC[N@@H+](CCOC)CC(=O)[O-] 165145850 959274225 /nfs/dbraw/zinc/27/42/25/959274225.db2.gz FBJGZJGYGMSCEK-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN COCCON=Cc1c[nH]nc1C 308376496 573374957 /nfs/dbraw/zinc/37/49/57/573374957.db2.gz SJXJSDKMCYHPDS-UHFFFAOYSA-N 0 0 183.211 0.715 20 30 ACEDRN CON=CC(=O)N(C)[C@@H](C)CC#N 308376905 573374997 /nfs/dbraw/zinc/37/49/97/573374997.db2.gz SRZSCCSDBGEQRM-ZETCQYMHSA-N 0 0 183.211 0.379 20 30 ACEDRN CON=CC(=O)NC[C@H]1CC1(C)C 308371187 573382838 /nfs/dbraw/zinc/38/28/38/573382838.db2.gz QHGZIKMUHVBVSG-SSDOTTSWSA-N 0 0 184.239 0.781 20 30 ACEDRN Cn1cc(C=NOC(C)(C)C)nn1 308379479 573393829 /nfs/dbraw/zinc/39/38/29/573393829.db2.gz PPNPSDLPBQHYND-UHFFFAOYSA-N 0 0 182.227 0.964 20 30 ACEDRN COC(=O)[C@H](C)N[C@H]1CC[C@@H](C#N)C1 308572169 573401656 /nfs/dbraw/zinc/40/16/56/573401656.db2.gz CIHBHXLJVOFDAK-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN CC#CC[NH2+][C@H](CC)C(=O)[O-] 167695384 959354742 /nfs/dbraw/zinc/35/47/42/959354742.db2.gz HCJSMJWKMBVKSO-SSDOTTSWSA-N 0 0 155.197 0.463 20 30 ACEDRN CC#CC[NH2+][C@@H](CC)C(=O)[O-] 167695267 959355872 /nfs/dbraw/zinc/35/58/72/959355872.db2.gz HCJSMJWKMBVKSO-ZETCQYMHSA-N 0 0 155.197 0.463 20 30 ACEDRN C#CCOCCC(=O)NCCC#N 308382501 573403509 /nfs/dbraw/zinc/40/35/09/573403509.db2.gz RIFQJTQRCKXFPJ-UHFFFAOYSA-N 0 0 180.207 0.056 20 30 ACEDRN C#CCN(CC)C(=O)c1cnsn1 308382624 573404291 /nfs/dbraw/zinc/40/42/91/573404291.db2.gz VDYDZHOUAHYPEA-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN COCCON=Cc1cnc(N)nc1 308574819 573404377 /nfs/dbraw/zinc/40/43/77/573404377.db2.gz MBFQMXHTUGDLIB-UHFFFAOYSA-N 0 0 196.210 0.056 20 30 ACEDRN C=C(C)CC[N@@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] 169081411 959400482 /nfs/dbraw/zinc/40/04/82/959400482.db2.gz MSSYLQYBUGUZLN-RKDXNWHRSA-N 0 0 199.250 0.472 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](C)COC 308384820 573410129 /nfs/dbraw/zinc/41/01/29/573410129.db2.gz WJBWDVVIPDNFPQ-QMMMGPOBSA-N 0 0 184.239 0.296 20 30 ACEDRN CC[C@@H](CC#N)NCc1nncn1C 50417741 573412342 /nfs/dbraw/zinc/41/23/42/573412342.db2.gz ALLZDCJELHYMPZ-QMMMGPOBSA-N 0 0 193.254 0.597 20 30 ACEDRN COCCN(C)N=C[C@H]1CCOC1 308384771 573412365 /nfs/dbraw/zinc/41/23/65/573412365.db2.gz WGGGDMIPZUAIBW-SECBINFHSA-N 0 0 186.255 0.587 20 30 ACEDRN C#CCOC(=O)c1cnn(CC)c1 308386473 573418703 /nfs/dbraw/zinc/41/87/03/573418703.db2.gz XJQFOGRVCCGXAD-UHFFFAOYSA-N 0 0 178.191 0.693 20 30 ACEDRN C#CCCS(=O)(=O)N(CC)CC#C 308381210 573423623 /nfs/dbraw/zinc/42/36/23/573423623.db2.gz UTOHDKYZYVUPNZ-UHFFFAOYSA-N 0 0 199.275 0.295 20 30 ACEDRN CCC(=NNCCO)[C@H]1CCOC1 393519726 573437193 /nfs/dbraw/zinc/43/71/93/573437193.db2.gz OBNBVMNORSQVQU-QMMMGPOBSA-N 0 0 186.255 0.371 20 30 ACEDRN C#CCCCNC(=O)NCCC#N 308390196 573443248 /nfs/dbraw/zinc/44/32/48/573443248.db2.gz XQWMOAUAKZZKHQ-UHFFFAOYSA-N 0 0 179.223 0.613 20 30 ACEDRN C[C@H]([NH2+][C@H]1CC[C@H](C#N)C1)C(=O)[O-] 1594240613 959526325 /nfs/dbraw/zinc/52/63/25/959526325.db2.gz BWNAAUQDLYKLBD-FXQIFTODSA-N 0 0 182.223 0.741 20 30 ACEDRN C[C@H]([NH2+][C@H]1CC[C@@H](C#N)C1)C(=O)[O-] 1594240614 959527039 /nfs/dbraw/zinc/52/70/39/959527039.db2.gz BWNAAUQDLYKLBD-RNJXMRFFSA-N 0 0 182.223 0.741 20 30 ACEDRN C[C@H]([NH2+][C@@H]1CC[C@@H](C#N)C1)C(=O)[O-] 1594240615 959527135 /nfs/dbraw/zinc/52/71/35/959527135.db2.gz BWNAAUQDLYKLBD-XLPZGREQSA-N 0 0 182.223 0.741 20 30 ACEDRN C#CCOC(=O)c1ccc(O)cc1O 34580365 573452158 /nfs/dbraw/zinc/45/21/58/573452158.db2.gz JOOYOUFXRBIIGU-UHFFFAOYSA-N 0 0 192.170 0.888 20 30 ACEDRN C#CCNS(=O)(=O)CC(C)(C)C 70712787 571745762 /nfs/dbraw/zinc/74/57/62/571745762.db2.gz JNUWQVWXNYYJKF-UHFFFAOYSA-N 0 0 189.280 0.585 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ccns1 717434373 573456835 /nfs/dbraw/zinc/45/68/35/573456835.db2.gz UGVWOOCCVTZHGS-ZCFIWIBFSA-N 0 0 198.247 0.420 20 30 ACEDRN C#CCO[N-]C(=O)[C@@H]1C[C@H]1OCC 308390937 573460613 /nfs/dbraw/zinc/46/06/13/573460613.db2.gz ZKYULAZNNDADNL-HTQZYQBOSA-N 0 0 183.207 0.092 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](C)OCC 308391528 573471946 /nfs/dbraw/zinc/47/19/46/573471946.db2.gz ZSHILUYLYHUENJ-DTWKUNHWSA-N 0 0 183.251 0.892 20 30 ACEDRN Cc1ccncc1C=NNCCO 393450189 572002618 /nfs/dbraw/zinc/00/26/18/572002618.db2.gz DVAHAHVYODHCHG-UHFFFAOYSA-N 0 0 179.223 0.306 20 30 ACEDRN C#CCCN(CCC#N)CCOC 82425061 572026703 /nfs/dbraw/zinc/02/67/03/572026703.db2.gz LHWFJJGEQZJBRP-UHFFFAOYSA-N 0 0 180.251 0.872 20 30 ACEDRN C[C@H](C[N@H+](C)CCC#N)C(=O)[O-] 35759419 572036542 /nfs/dbraw/zinc/03/65/42/572036542.db2.gz PFGXYCNJVXLSMZ-SSDOTTSWSA-N 0 0 170.212 0.553 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CO[C@@H](C)C1 234039004 572055160 /nfs/dbraw/zinc/05/51/60/572055160.db2.gz ZQSFXSAYTVKRQR-LPEHRKFASA-N 0 0 195.262 0.939 20 30 ACEDRN C/C=C/C(=O)N(CC#N)CC#N 82776865 572111776 /nfs/dbraw/zinc/11/17/76/572111776.db2.gz KTIAWJKNZLHXPQ-NSCUHMNNSA-N 0 0 163.180 0.438 20 30 ACEDRN C#CC(=O)NC[C@H](C)c1nccs1 307144798 572379560 /nfs/dbraw/zinc/37/95/60/572379560.db2.gz LYFXLVQZGWPAII-ZETCQYMHSA-N 0 0 194.259 0.996 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC1(C)COC1 308399580 573506546 /nfs/dbraw/zinc/50/65/46/573506546.db2.gz HNIIBFFCEPDTHV-SSDOTTSWSA-N 0 0 186.207 0.113 20 30 ACEDRN C/C=C/C=C/C(=O)NCC#CCO 717459495 573507262 /nfs/dbraw/zinc/50/72/62/573507262.db2.gz JZVSEQKDJSWOAJ-AOGGBPEJSA-N 0 0 179.219 0.231 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1COCC1(C)C)C(=O)[O-] 313006111 572418790 /nfs/dbraw/zinc/41/87/90/572418790.db2.gz GGEZWJFAXJJJAC-JGVFFNPUSA-N 0 0 199.250 0.640 20 30 ACEDRN CN(CCC#N)C(=O)c1cnns1 88353387 572431617 /nfs/dbraw/zinc/43/16/17/572431617.db2.gz RSLGGHNSFLSJJN-UHFFFAOYSA-N 0 0 196.235 0.524 20 30 ACEDRN C[C@H](CC#N)[NH2+][C@H](C)C(=O)[O-] 217668736 959775542 /nfs/dbraw/zinc/77/55/42/959775542.db2.gz UVUBWNYBYCBFSS-PHDIDXHHSA-N 0 0 156.185 0.351 20 30 ACEDRN C[C@@H](CC#N)[NH2+][C@H](C)C(=O)[O-] 217668648 959775610 /nfs/dbraw/zinc/77/56/10/959775610.db2.gz UVUBWNYBYCBFSS-NTSWFWBYSA-N 0 0 156.185 0.351 20 30 ACEDRN C[C@H]([NH2+][C@H](C)CC#N)C(=O)[O-] 217668549 959775657 /nfs/dbraw/zinc/77/56/57/959775657.db2.gz UVUBWNYBYCBFSS-RITPCOANSA-N 0 0 156.185 0.351 20 30 ACEDRN C[C@@H](CC#N)[NH2+][C@@H](C)C(=O)[O-] 217668456 959775740 /nfs/dbraw/zinc/77/57/40/959775740.db2.gz UVUBWNYBYCBFSS-WDSKDSINSA-N 0 0 156.185 0.351 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1C[C@H](C)O 307415761 572504078 /nfs/dbraw/zinc/50/40/78/572504078.db2.gz VOGSNIXAOPROQP-DTWKUNHWSA-N 0 0 181.235 0.382 20 30 ACEDRN C#C[C@@H](CC)NC(=O)OCCOC 308397024 573512596 /nfs/dbraw/zinc/51/25/96/573512596.db2.gz FNNWUEJDYGYJLZ-QMMMGPOBSA-N 0 0 185.223 0.771 20 30 ACEDRN CN(CC#N)C(=O)c1cnn(C)c1 45049235 572504702 /nfs/dbraw/zinc/50/47/02/572504702.db2.gz RPVILKXTSPMZAV-UHFFFAOYSA-N 0 0 178.195 0.016 20 30 ACEDRN CN(C)C(=[NH2+])NCCCCC(=O)[O-] 219108505 959792658 /nfs/dbraw/zinc/79/26/58/959792658.db2.gz HBWRZSUPLCBLIQ-UHFFFAOYSA-N 0 0 187.243 0.118 20 30 ACEDRN C=CC(=O)N(C)[C@H](C)CC#N 63090919 572529221 /nfs/dbraw/zinc/52/92/21/572529221.db2.gz QWEGLAWYSNCOPU-SSDOTTSWSA-N 0 0 152.197 0.933 20 30 ACEDRN Cn1ncc(Cl)c1C(=O)NO 606253558 572619081 /nfs/dbraw/zinc/61/90/81/572619081.db2.gz ZHJCMQUKYKJERZ-UHFFFAOYSA-N 0 0 175.575 0.193 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C)CC 307645452 572678170 /nfs/dbraw/zinc/67/81/70/572678170.db2.gz YORUVWPFLBVDCL-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C#CCNC(=O)[C@@H](CC)SC 307643102 572680745 /nfs/dbraw/zinc/68/07/45/572680745.db2.gz OGGRPGUCMIIDEU-SSDOTTSWSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CCOC(=O)c1cc(F)c[nH]1 306579230 572680823 /nfs/dbraw/zinc/68/08/23/572680823.db2.gz MTLMAZXDCPBHNL-UHFFFAOYSA-N 0 0 167.139 0.944 20 30 ACEDRN C#CCNC(=O)c1cc(COC)on1 85222624 572700465 /nfs/dbraw/zinc/70/04/65/572700465.db2.gz KCNHPWIEWVYFPN-UHFFFAOYSA-N 0 0 194.190 0.184 20 30 ACEDRN Cc1cc(CNC(=O)CC#N)n(C)n1 307623064 572701314 /nfs/dbraw/zinc/70/13/14/572701314.db2.gz DOORDNNXEGZDHM-UHFFFAOYSA-N 0 0 192.222 0.258 20 30 ACEDRN C=CCNc1ccnc(C(=O)OC)n1 85447029 572747408 /nfs/dbraw/zinc/74/74/08/572747408.db2.gz VIIFWGJDFDGSFJ-UHFFFAOYSA-N 0 0 193.206 0.861 20 30 ACEDRN C=C(Cl)CNC(=O)C=NOC 307910016 572754367 /nfs/dbraw/zinc/75/43/67/572754367.db2.gz VURGVARWPQYAKV-UHFFFAOYSA-N 0 0 176.603 0.487 20 30 ACEDRN CCON=Cc1cnn(C)c1 307911975 572760081 /nfs/dbraw/zinc/76/00/81/572760081.db2.gz XFEGPLZEMSBLDH-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN C[C@@H](C#N)C[N@H+](C)[C@@H](C(=O)[O-])C1CC1 226488799 959889129 /nfs/dbraw/zinc/88/91/29/959889129.db2.gz PPLXOIXQILCKLL-IONNQARKSA-N 0 0 196.250 0.941 20 30 ACEDRN C[C@H](C#N)C[N@H+](C)[C@@H](C(=O)[O-])C1CC1 226488806 959889256 /nfs/dbraw/zinc/88/92/56/959889256.db2.gz PPLXOIXQILCKLL-VXNVDRBHSA-N 0 0 196.250 0.941 20 30 ACEDRN C#CCOC(=O)/C=C/COC 307928727 572776897 /nfs/dbraw/zinc/77/68/97/572776897.db2.gz TZVXQUIRGQJZQU-SNAWJCMRSA-N 0 0 154.165 0.365 20 30 ACEDRN CC#CC(=O)N1CCC(F)(F)C1 306785473 572777002 /nfs/dbraw/zinc/77/70/02/572777002.db2.gz JNCMFSKDPVLYTQ-UHFFFAOYSA-N 0 0 173.162 0.877 20 30 ACEDRN CC(=NNC1CC1)c1ncc[nH]1 307930547 572777773 /nfs/dbraw/zinc/77/77/73/572777773.db2.gz BVLSBSLFENOVLW-UHFFFAOYSA-N 0 0 164.212 0.886 20 30 ACEDRN C=CCON=C(N)[C@@H](C)OC 307932490 572787134 /nfs/dbraw/zinc/78/71/34/572787134.db2.gz WACIDWDFXARDPG-ZCFIWIBFSA-N 0 0 158.201 0.496 20 30 ACEDRN C=CCNC(=O)C1=CCCCO1 307738206 572795226 /nfs/dbraw/zinc/79/52/26/572795226.db2.gz WHDNIWVCUDEYOT-UHFFFAOYSA-N 0 0 167.208 0.983 20 30 ACEDRN C#CCn1cccc([N+](=O)[O-])c1=O 307701067 572795262 /nfs/dbraw/zinc/79/52/62/572795262.db2.gz MQHKVHXCWUQICU-UHFFFAOYSA-N 0 0 178.147 0.390 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C(C)=O)CC1 307710808 572795337 /nfs/dbraw/zinc/79/53/37/572795337.db2.gz RCUPHVDANZHSSX-ZETCQYMHSA-N 0 0 179.219 0.494 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1(O)CCC1 307746846 572795341 /nfs/dbraw/zinc/79/53/41/572795341.db2.gz WTHDYUYEJXFNAW-QMMMGPOBSA-N 0 0 181.235 0.429 20 30 ACEDRN CC#CC(=O)NCCCCOC 307936501 572795433 /nfs/dbraw/zinc/79/54/33/572795433.db2.gz PSNXPGSIGKAJMP-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CC)OC 307945946 572814473 /nfs/dbraw/zinc/81/44/73/572814473.db2.gz JBDUMYUJOLTMPB-YUMQZZPRSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CCN1CCO[C@H](C)[C@H]1C 306969232 572828014 /nfs/dbraw/zinc/82/80/14/572828014.db2.gz PEKMVXPBUCAWGC-RKDXNWHRSA-N 0 0 153.225 0.729 20 30 ACEDRN C#CC(=O)NC[C@H](C)C[C@H](C)O 307956258 572838272 /nfs/dbraw/zinc/83/82/72/572838272.db2.gz RMHVUTLVYIUPAI-SFYZADRCSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC(=O)NC[C@H](C)C[C@@H](C)O 307956256 572838284 /nfs/dbraw/zinc/83/82/84/572838284.db2.gz RMHVUTLVYIUPAI-HTQZYQBOSA-N 0 0 169.224 0.143 20 30 ACEDRN CC#CC(=O)NO[C@@H]1CCCCO1 306964611 572839297 /nfs/dbraw/zinc/83/92/97/572839297.db2.gz MMEHFZODCZMLEM-SECBINFHSA-N 0 0 183.207 0.584 20 30 ACEDRN C#CCOC(=O)C1(CC)COC1 307954488 572844890 /nfs/dbraw/zinc/84/48/90/572844890.db2.gz QHHBITJOEVJZTG-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN C[C@H](CC#N)NCc1cnnn1C 308145925 572854719 /nfs/dbraw/zinc/85/47/19/572854719.db2.gz LPFTWRFLTWRZRZ-SSDOTTSWSA-N 0 0 179.227 0.207 20 30 ACEDRN CC[C@@](C)(OC)C(=O)OCC#N 307961623 572857079 /nfs/dbraw/zinc/85/70/79/572857079.db2.gz XIVLKWGSQBNXRW-MRVPVSSYSA-N 0 0 171.196 0.868 20 30 ACEDRN C=CCCC(=O)NOCC(C)(C)O 308170177 572890170 /nfs/dbraw/zinc/89/01/70/572890170.db2.gz ZFLCDJUTOOEFDV-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN CO[C@H](C)C(C)=NN[C@@H](C)CO 308169037 572890233 /nfs/dbraw/zinc/89/02/33/572890233.db2.gz VVWFNXAYXAUUMG-POYBYMJQSA-N 0 0 174.244 0.368 20 30 ACEDRN C#CCCCCNC(=O)NOC 307978961 572892013 /nfs/dbraw/zinc/89/20/13/572892013.db2.gz NLBVSWZQBGXZKH-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN Cn1nncc1C=NOCC(F)F 308191416 572925569 /nfs/dbraw/zinc/92/55/69/572925569.db2.gz OGVJTVMRGNAHMJ-UHFFFAOYSA-N 0 0 190.153 0.431 20 30 ACEDRN CSCn1cnc(C#N)n1 306296845 573573033 /nfs/dbraw/zinc/57/30/33/573573033.db2.gz IMMVSWOJYYJHIY-UHFFFAOYSA-N 0 0 154.198 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](OC)C1CC1 308217839 572999868 /nfs/dbraw/zinc/99/98/68/572999868.db2.gz AYEAIZNTPLGWNB-CBAPKCEASA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](OC)C1CC1 308217841 573000208 /nfs/dbraw/zinc/00/02/08/573000208.db2.gz AYEAIZNTPLGWNB-IONNQARKSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCN(C(=O)CCOC)C1CC1 308484296 573020254 /nfs/dbraw/zinc/02/02/54/573020254.db2.gz OKRCOTCGAMRXQN-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN Cc1[nH]cnc1C=NN[C@@H](C)CO 308227939 573027208 /nfs/dbraw/zinc/02/72/08/573027208.db2.gz FNZQPOGIGZGVQO-LURJTMIESA-N 0 0 182.227 0.022 20 30 ACEDRN C#CCOCCNC(=O)[C@H]1C[C@@H]1C 308230403 573030251 /nfs/dbraw/zinc/03/02/51/573030251.db2.gz GIAANGLIRHOFHC-IUCAKERBSA-N 0 0 181.235 0.408 20 30 ACEDRN CC#CCCNC(=O)C[C@@H](C)OC 308249493 573051101 /nfs/dbraw/zinc/05/11/01/573051101.db2.gz DVAFJANKLVJZAI-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=CSC 308250019 573051349 /nfs/dbraw/zinc/05/13/49/573051349.db2.gz FCWIENGOEUSROD-SYDCGGLASA-N 0 0 198.247 0.318 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=CSC 308250018 573051398 /nfs/dbraw/zinc/05/13/98/573051398.db2.gz FCWIENGOEUSROD-KGJQDRRLSA-N 0 0 198.247 0.318 20 30 ACEDRN CC#CCOC(=O)[C@H](O)C(C)(C)C 308249934 573051479 /nfs/dbraw/zinc/05/14/79/573051479.db2.gz DXHVRYZEKXUKGZ-QMMMGPOBSA-N 0 0 184.235 0.960 20 30 ACEDRN N#C[C@H]1CN(C(=O)NC2CC2)CCO1 82474070 573057814 /nfs/dbraw/zinc/05/78/14/573057814.db2.gz YLILXBWSOCBPMM-QMMMGPOBSA-N 0 0 195.222 0.083 20 30 ACEDRN N#CCC(=O)NCc1ccon1 88053207 573057861 /nfs/dbraw/zinc/05/78/61/573057861.db2.gz CBNNIWLTTLLEEP-UHFFFAOYSA-N 0 0 165.152 0.204 20 30 ACEDRN N#CCCNCc1ccon1 88053824 573058140 /nfs/dbraw/zinc/05/81/40/573058140.db2.gz PQTPQUNUZCPCIX-UHFFFAOYSA-N 0 0 151.169 0.678 20 30 ACEDRN CCC1(C(=O)O[C@@H](C)C#N)COC1 308240330 573058205 /nfs/dbraw/zinc/05/82/05/573058205.db2.gz SKVKVQKAMFSMHY-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN COCC(=O)OCC1(CC#N)CC1 308494874 573069081 /nfs/dbraw/zinc/06/90/81/573069081.db2.gz SYAHEHQEJUJHBV-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN CCCCOCC(=O)NCCC#N 308490991 573081420 /nfs/dbraw/zinc/08/14/20/573081420.db2.gz RDIWMNMBDLMRRJ-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN C[C@@H](C#N)SCCS(C)(=O)=O 82514277 573081114 /nfs/dbraw/zinc/08/11/14/573081114.db2.gz VOEMXYFRRVYKND-LURJTMIESA-N 0 0 193.293 0.676 20 30 ACEDRN C/C=C/C(=O)N[C@@](C)(C#N)COC 308259895 573091103 /nfs/dbraw/zinc/09/11/03/573091103.db2.gz MAVHCPDRXFVRNH-MOVJSRMASA-N 0 0 182.223 0.607 20 30 ACEDRN CC1(CNC(=O)NCCC#N)CC1 308258456 573091324 /nfs/dbraw/zinc/09/13/24/573091324.db2.gz MGBUAVWEGDZWQN-UHFFFAOYSA-N 0 0 181.239 0.999 20 30 ACEDRN CO[C@@H](C)C(=O)OCC1(C#N)CC1 308256352 573103189 /nfs/dbraw/zinc/10/31/89/573103189.db2.gz JRLOGNMUXOSNEA-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)NCC=C 308257582 573103206 /nfs/dbraw/zinc/10/32/06/573103206.db2.gz LRERQLDHMOOMJJ-SECBINFHSA-N 0 0 180.251 0.242 20 30 ACEDRN C=C[C@H](COC)NC(=O)N1CCC1 308257381 573103346 /nfs/dbraw/zinc/10/33/46/573103346.db2.gz KKPVVZYKBOVPFC-MRVPVSSYSA-N 0 0 184.239 0.603 20 30 ACEDRN N#CCCNC(=O)c1csnn1 88329833 573118631 /nfs/dbraw/zinc/11/86/31/573118631.db2.gz AMIMLTUNYCZADY-UHFFFAOYSA-N 0 0 182.208 0.182 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C(C)(C)O 308280651 573137677 /nfs/dbraw/zinc/13/76/77/573137677.db2.gz XPCQPAIZDZOYQZ-ZETCQYMHSA-N 0 0 187.239 0.075 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cc[nH]n1 308280771 573137737 /nfs/dbraw/zinc/13/77/37/573137737.db2.gz WVWDORSLTUYSKG-LURJTMIESA-N 0 0 182.227 0.104 20 30 ACEDRN C#CCCCNC(=O)COCC=C 308281229 573137885 /nfs/dbraw/zinc/13/78/85/573137885.db2.gz XWBCLFXXIJARQI-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN C=CCOCC(=O)O[C@H](C)COC 308281175 573138626 /nfs/dbraw/zinc/13/86/26/573138626.db2.gz XTZHVMQDGDVYNQ-MRVPVSSYSA-N 0 0 188.223 0.767 20 30 ACEDRN C[C@@H](CO)NN=C1C[C@@H](C)N(C)C1 308287703 573146910 /nfs/dbraw/zinc/14/69/10/573146910.db2.gz ZTXXRAMKEHVZSL-JGVFFNPUSA-N 0 0 185.271 0.037 20 30 ACEDRN C=C(C)CN1CCOC[C@@H]1C(=O)OC 133101424 573161538 /nfs/dbraw/zinc/16/15/38/573161538.db2.gz VAFFNQNJBAHUFY-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCCON1C(=O)N[C@H](C)C1=O 308285948 573161578 /nfs/dbraw/zinc/16/15/78/573161578.db2.gz DKPJULGFFPCMJI-ZCFIWIBFSA-N 0 0 184.195 0.434 20 30 ACEDRN C=C[C@H](N[C@H](CO)C1CC1)C(=O)OC 308512592 573164265 /nfs/dbraw/zinc/16/42/65/573164265.db2.gz LLPHASJZHWEMQT-DTWKUNHWSA-N 0 0 199.250 0.075 20 30 ACEDRN C#CCOCCNC(=O)[C@H](C)CC 308295568 573183145 /nfs/dbraw/zinc/18/31/45/573183145.db2.gz JTPOGWVXIGPTDT-SECBINFHSA-N 0 0 183.251 0.799 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cccnc1F 235523885 573195451 /nfs/dbraw/zinc/19/54/51/573195451.db2.gz VNRQKBHRHKXLLR-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN CC[C@@H](C)CN1CC(O)(CC#N)C1 308303945 573195547 /nfs/dbraw/zinc/19/55/47/573195547.db2.gz NJPLFHYAGANQEN-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN CCN(C)C(=O)NCCC#N 85966227 573215117 /nfs/dbraw/zinc/21/51/17/573215117.db2.gz XYXSHBCMCNQOSH-UHFFFAOYSA-N 0 0 155.201 0.561 20 30 ACEDRN CC#CC(=O)NCCC[C@@H](O)CC 308317433 573222983 /nfs/dbraw/zinc/22/29/83/573222983.db2.gz WLCDRMAUJJFWDX-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)C/C=C/C 308315574 573236726 /nfs/dbraw/zinc/23/67/26/573236726.db2.gz VDOIYNWVUBWLTK-HYYFJVDXSA-N 0 0 181.235 0.453 20 30 ACEDRN C[C@H](C[N@H+](C)CCCC#N)C(=O)[O-] 42705547 573236866 /nfs/dbraw/zinc/23/68/66/573236866.db2.gz POXMBSJCKSKOKP-MRVPVSSYSA-N 0 0 184.239 0.943 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)CC(F)F 308320949 573244028 /nfs/dbraw/zinc/24/40/28/573244028.db2.gz BARRBKSYAXWQDL-ZCFIWIBFSA-N 0 0 191.177 0.142 20 30 ACEDRN COc1ccc(C=NNC(N)=[NH2+])s1 308329544 573258299 /nfs/dbraw/zinc/25/82/99/573258299.db2.gz IAWLFZLNODSLQL-UHFFFAOYSA-N 0 0 198.251 0.574 20 30 ACEDRN C[C@H]([NH2+]CC(C)(C)C#N)C(=O)[O-] 129212077 573259037 /nfs/dbraw/zinc/25/90/37/573259037.db2.gz PEJAKIUDSZVNQW-LURJTMIESA-N 0 0 170.212 0.599 20 30 ACEDRN C#C[C@H](C)NC(=O)NOCC(F)F 308332550 573262498 /nfs/dbraw/zinc/26/24/98/573262498.db2.gz LNHLNDJXYZZJGF-YFKPBYRVSA-N 0 0 192.165 0.504 20 30 ACEDRN Cc1ncsc1C=NN[C@H](C)CO 308332624 573262572 /nfs/dbraw/zinc/26/25/72/573262572.db2.gz LRWCYONTSBQPOS-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN C#CCN(CC)C(=O)c1n[nH]cc1C 308531448 573263051 /nfs/dbraw/zinc/26/30/51/573263051.db2.gz KYDZJKSVHGLOCA-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN N#Cc1ccc(C(=O)N2CCC2)o1 306498110 573289929 /nfs/dbraw/zinc/28/99/29/573289929.db2.gz SWSQTKKPVCMKGZ-UHFFFAOYSA-N 0 0 176.175 0.997 20 30 ACEDRN C=CCOC(=O)[C@H]1CCNC(=O)C1 308344280 573290052 /nfs/dbraw/zinc/29/00/52/573290052.db2.gz TZNFWLLROJXUJH-ZETCQYMHSA-N 0 0 183.207 0.242 20 30 ACEDRN C=CCCC(=O)NCc1nnc(N)o1 308546711 573312228 /nfs/dbraw/zinc/31/22/28/573312228.db2.gz VYUDBGIXBJZVOD-UHFFFAOYSA-N 0 0 196.210 0.234 20 30 ACEDRN C=CCCC(=O)O[C@H]1CCOC1=O 308346284 573334092 /nfs/dbraw/zinc/33/40/92/573334092.db2.gz VRUURVDGUZUMHW-ZETCQYMHSA-N 0 0 184.191 0.811 20 30 ACEDRN N#CCCNC(=O)c1cccnc1F 236177242 573336787 /nfs/dbraw/zinc/33/67/87/573336787.db2.gz KCUYCTONHAYQJW-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN C[C@H](C#N)OCCN1CCOC[C@H]1C 308560028 573336994 /nfs/dbraw/zinc/33/69/94/573336994.db2.gz VHTAISHYCPBQBV-NXEZZACHSA-N 0 0 198.266 0.636 20 30 ACEDRN Cn1cc(C=NNCC(F)F)nn1 308364319 573360910 /nfs/dbraw/zinc/36/09/10/573360910.db2.gz GRVDLKJYVWVFJA-UHFFFAOYSA-N 0 0 189.169 0.004 20 30 ACEDRN COCCON=Cc1ccc(N)nc1 308564353 573369206 /nfs/dbraw/zinc/36/92/06/573369206.db2.gz HAZFVUWTAWGAIC-UHFFFAOYSA-N 0 0 195.222 0.661 20 30 ACEDRN C=C(CC)COC(=O)c1nonc1N 308564369 573369694 /nfs/dbraw/zinc/36/96/94/573369694.db2.gz HCBWWRAABMIWFW-UHFFFAOYSA-N 0 0 197.194 0.775 20 30 ACEDRN CON=CC(=O)NC[C@H](C)C1CC1 308370562 573380618 /nfs/dbraw/zinc/38/06/18/573380618.db2.gz PZPZIJWOUJWKSJ-ZETCQYMHSA-N 0 0 184.239 0.781 20 30 ACEDRN O=C[C@@H]1CCCn2cncc21 107157375 573381194 /nfs/dbraw/zinc/38/11/94/573381194.db2.gz JGKYJGPSOKGSQS-ZETCQYMHSA-N 0 0 150.181 0.959 20 30 ACEDRN CON=CC(=O)NC[C@@H](C)C1CC1 308370560 573382509 /nfs/dbraw/zinc/38/25/09/573382509.db2.gz PZPZIJWOUJWKSJ-SSDOTTSWSA-N 0 0 184.239 0.781 20 30 ACEDRN CON=CC(=O)NC[C@@H]1CC1(C)C 308371193 573381755 /nfs/dbraw/zinc/38/17/55/573381755.db2.gz QHGZIKMUHVBVSG-ZETCQYMHSA-N 0 0 184.239 0.781 20 30 ACEDRN COCCON=Cc1nc[nH]c1C 308370504 573382352 /nfs/dbraw/zinc/38/23/52/573382352.db2.gz PYZHLAYMNAXWQV-UHFFFAOYSA-N 0 0 183.211 0.715 20 30 ACEDRN COC(=O)[C@H](C)N[C@@H]1CC[C@@H](C#N)C1 308572165 573397499 /nfs/dbraw/zinc/39/74/99/573397499.db2.gz CIHBHXLJVOFDAK-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN C#CCO[N-]C(=O)[C@@H](CC)[NH+](C)C 308385605 573409549 /nfs/dbraw/zinc/40/95/49/573409549.db2.gz WSZFGTUQHCFCDL-MRVPVSSYSA-N 0 0 184.239 0.008 20 30 ACEDRN COCSc1nnc(CC#N)n1C 308385617 573410941 /nfs/dbraw/zinc/41/09/41/573410941.db2.gz WUBHGZYHRJHOHQ-UHFFFAOYSA-N 0 0 198.251 0.577 20 30 ACEDRN C#CCOC(=O)Cn1cc(C)cn1 308385102 573410232 /nfs/dbraw/zinc/41/02/32/573410232.db2.gz TWEKOHXGGFTOKZ-UHFFFAOYSA-N 0 0 178.191 0.368 20 30 ACEDRN CC[C@H](C#N)OC(=O)C1CC(=O)C1 308388107 573417496 /nfs/dbraw/zinc/41/74/96/573417496.db2.gz YEIQHLWXXDVNRQ-MRVPVSSYSA-N 0 0 181.191 0.811 20 30 ACEDRN CC(C)(C#N)C(=O)NCc1ccon1 86442559 573422132 /nfs/dbraw/zinc/42/21/32/573422132.db2.gz XMMVNHKUFASPCJ-UHFFFAOYSA-N 0 0 193.206 0.841 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccon1 86442581 573421684 /nfs/dbraw/zinc/42/16/84/573421684.db2.gz ZRTGQRQFVLFPHW-LURJTMIESA-N 0 0 179.179 0.450 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccon1 86442583 573421961 /nfs/dbraw/zinc/42/19/61/573421961.db2.gz ZRTGQRQFVLFPHW-ZCFIWIBFSA-N 0 0 179.179 0.450 20 30 ACEDRN C#CCN(C)C(=O)[C@H](OC)C(C)C 308390554 573442290 /nfs/dbraw/zinc/44/22/90/573442290.db2.gz ZGOMGNFONARSMT-SECBINFHSA-N 0 0 183.251 0.749 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)n1ncc(C#N)c1N 306277215 573445584 /nfs/dbraw/zinc/44/55/84/573445584.db2.gz FMMBCBDEAUXCOA-FSPLSTOPSA-N 0 0 190.206 0.633 20 30 ACEDRN CC[C@@H](C)NC(=O)NCC#CCO 717432492 573458538 /nfs/dbraw/zinc/45/85/38/573458538.db2.gz YBLAXEUBARMJFE-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CCN(CC1CC1)C(=O)CC#N 130167191 573458811 /nfs/dbraw/zinc/45/88/11/573458811.db2.gz IMLILYLGAUEIKL-UHFFFAOYSA-N 0 0 176.219 0.772 20 30 ACEDRN C#CCONC(=O)CC[C@H]1CCCO1 308591959 573459711 /nfs/dbraw/zinc/45/97/11/573459711.db2.gz VYNGOTAGNPJQPO-SECBINFHSA-N 0 0 197.234 0.627 20 30 ACEDRN CCCNN=Cc1cnc(N)nc1 308391641 573472267 /nfs/dbraw/zinc/47/22/67/573472267.db2.gz ZXUFEBTZDGFHIS-UHFFFAOYSA-N 0 0 179.227 0.392 20 30 ACEDRN C#CCN(CC)Cc1nccc(N)n1 308583612 573472437 /nfs/dbraw/zinc/47/24/37/573472437.db2.gz QPDVBWSZOVSKNW-UHFFFAOYSA-N 0 0 190.250 0.514 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](C)OCC 308391245 573472718 /nfs/dbraw/zinc/47/27/18/573472718.db2.gz ZSHILUYLYHUENJ-BDAKNGLRSA-N 0 0 183.251 0.892 20 30 ACEDRN CON=CC(=O)Nc1cncnc1 388692231 573505619 /nfs/dbraw/zinc/50/56/19/573505619.db2.gz LCPAOBYCARBPND-UHFFFAOYSA-N 0 0 180.167 0.047 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](C)OCC 308400327 573506827 /nfs/dbraw/zinc/50/68/27/573506827.db2.gz GSUZBBQZVOJORH-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](C)OCC 308400322 573508242 /nfs/dbraw/zinc/50/82/42/573508242.db2.gz GSUZBBQZVOJORH-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN COc1cnccc1/C(N)=N\O 107330142 573522195 /nfs/dbraw/zinc/52/21/95/573522195.db2.gz KEDMPKBXAHZYRJ-UHFFFAOYSA-N 0 0 167.168 0.185 20 30 ACEDRN C[C@@H](C#N)OCC[N@@H+]1CCC[C@@H](O)C1 308606564 573526687 /nfs/dbraw/zinc/52/66/87/573526687.db2.gz WQHKPVZNPFYPNW-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H](C#N)OCC[N@@H+]1CCC[C@@H](O)C1 308606562 573527026 /nfs/dbraw/zinc/52/70/26/573527026.db2.gz WQHKPVZNPFYPNW-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN COC(=O)N1CC(C#N)C1 107396494 573556482 /nfs/dbraw/zinc/55/64/82/573556482.db2.gz BZBSGFRRAGPWQJ-UHFFFAOYSA-N 0 0 140.142 0.208 20 30 ACEDRN CC[C@@H](C)NN=C1C(=O)OC[C@H]1C 308404945 573589264 /nfs/dbraw/zinc/58/92/64/573589264.db2.gz JCHIXVKABFEEQY-RNFRBKRXSA-N 0 0 184.239 0.923 20 30 ACEDRN CC[C@H](C)NN=C1C(=O)OC[C@@H]1C 308404943 573589162 /nfs/dbraw/zinc/58/91/62/573589162.db2.gz JCHIXVKABFEEQY-BQBZGAKWSA-N 0 0 184.239 0.923 20 30 ACEDRN N#CCC(=O)NCc1cccnn1 236382721 573592857 /nfs/dbraw/zinc/59/28/57/573592857.db2.gz RVYSBZAOFAMCLE-UHFFFAOYSA-N 0 0 176.179 0.006 20 30 ACEDRN N#CCC(=O)N1Cc2cncnc2C1 96369904 573613659 /nfs/dbraw/zinc/61/36/59/573613659.db2.gz ZHXJQPKKWMGYQH-UHFFFAOYSA-N 0 0 188.190 0.232 20 30 ACEDRN C#CCN(CC#CC)C(=O)NCC 308406161 573613277 /nfs/dbraw/zinc/61/32/77/573613277.db2.gz JSOCOTXCXSGNFO-UHFFFAOYSA-N 0 0 178.235 0.674 20 30 ACEDRN N#CCCNC(=O)c1cccc(=O)[nH]1 236408156 573614397 /nfs/dbraw/zinc/61/43/97/573614397.db2.gz RJCHBPQQBIFAGB-UHFFFAOYSA-N 0 0 191.190 0.018 20 30 ACEDRN CC#CCOC(=O)CC(=O)NCC 308407393 573617323 /nfs/dbraw/zinc/61/73/23/573617323.db2.gz KGWFTRFLHGDAGC-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN O=C(CCOC[C@H]1CCCO1)NO 308407534 573616954 /nfs/dbraw/zinc/61/69/54/573616954.db2.gz MQIHMQWWRSKERT-SSDOTTSWSA-N 0 0 189.211 0.078 20 30 ACEDRN CC#CC[NH2+][C@](C)(CC)C(=O)[O-] 86799762 573627387 /nfs/dbraw/zinc/62/73/87/573627387.db2.gz ARHZZAIFKPWEIR-SECBINFHSA-N 0 0 169.224 0.853 20 30 ACEDRN Oc1ccc(C=Nn2cnnc2)cc1 254838893 573634754 /nfs/dbraw/zinc/63/47/54/573634754.db2.gz NOVRDRZKUXJKNR-UHFFFAOYSA-N 0 0 188.190 0.866 20 30 ACEDRN C#CCN(C)C(=O)C[C@H]1CCCO1 130640206 573634796 /nfs/dbraw/zinc/63/47/96/573634796.db2.gz XJNPFICUELCXTQ-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN CSC(C)(C)C(=O)NO 139266317 573636058 /nfs/dbraw/zinc/63/60/58/573636058.db2.gz YQNWXUWEEVTXCJ-UHFFFAOYSA-N 0 0 149.215 0.633 20 30 ACEDRN C#CCCOC(=O)c1cn(C)cn1 393545659 573640316 /nfs/dbraw/zinc/64/03/16/573640316.db2.gz IRRHYYFYHCPHJH-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)n1cccn1 130695939 573657395 /nfs/dbraw/zinc/65/73/95/573657395.db2.gz ZWLCZHRTKYNZRQ-SECBINFHSA-N 0 0 191.234 0.536 20 30 ACEDRN C#CCN(C)C(=O)CCn1ccnc1 130706082 573658168 /nfs/dbraw/zinc/65/81/68/573658168.db2.gz WDGVIWSIVQJCGU-UHFFFAOYSA-N 0 0 191.234 0.365 20 30 ACEDRN Cc1cnc(C)c(NCC#CCO)n1 717520877 573659315 /nfs/dbraw/zinc/65/93/15/573659315.db2.gz YOAQBJIDFRLYEB-UHFFFAOYSA-N 0 0 191.234 0.501 20 30 ACEDRN C#CC(=O)N[C@@H](CO)CC1CCC1 308415600 573681456 /nfs/dbraw/zinc/68/14/56/573681456.db2.gz QPAMJHXUBGQBKZ-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C=CCCOC(=O)c1nccnc1N 308670556 573685670 /nfs/dbraw/zinc/68/56/70/573685670.db2.gz VAASXZNRDPGYLT-UHFFFAOYSA-N 0 0 193.206 0.792 20 30 ACEDRN C#CC(=O)NCCOC1CCCC1 393548455 573685895 /nfs/dbraw/zinc/68/58/95/573685895.db2.gz QXLZKBSMOWQDHM-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)NCC(C)(C)OCC 308417809 573687920 /nfs/dbraw/zinc/68/79/20/573687920.db2.gz NSMUXOIQICOMRQ-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cnsn1 308419168 573691894 /nfs/dbraw/zinc/69/18/94/573691894.db2.gz OFSLRTDIWAQTLW-YFKPBYRVSA-N 0 0 197.219 0.997 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cnsn1 308419167 573695084 /nfs/dbraw/zinc/69/50/84/573695084.db2.gz OFSLRTDIWAQTLW-RXMQYKEDSA-N 0 0 197.219 0.997 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@@H](C)CO 308419482 573694501 /nfs/dbraw/zinc/69/45/01/573694501.db2.gz SCWDSMCHBWYCOU-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN CC(C)[C@H]1NC(=O)N(CCC#N)C1=O 259618317 573696293 /nfs/dbraw/zinc/69/62/93/573696293.db2.gz HCJSVVVEJSCOIE-SSDOTTSWSA-N 0 0 195.222 0.476 20 30 ACEDRN CC#CCCOC(=O)CNC(C)=O 393552257 573696420 /nfs/dbraw/zinc/69/64/20/573696420.db2.gz ULTNUZAXBRVJJU-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN N/C(CCC1CC1)=N\O 83926651 573702494 /nfs/dbraw/zinc/70/24/94/573702494.db2.gz MRANZJUNWABQBF-UHFFFAOYSA-N 0 0 128.175 0.923 20 30 ACEDRN C[C@H](NCCCC#N)c1ncn(C)n1 308686476 573704191 /nfs/dbraw/zinc/70/41/91/573704191.db2.gz ZQYRMDHYNJERPX-QMMMGPOBSA-N 0 0 193.254 0.769 20 30 ACEDRN C#C[C@@]1(O)CCSC1 86938032 573706352 /nfs/dbraw/zinc/70/63/52/573706352.db2.gz CXJFEYPWUORAQQ-ZCFIWIBFSA-N 0 0 128.196 0.488 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](C)CC(C)=O 393554204 573711397 /nfs/dbraw/zinc/71/13/97/573711397.db2.gz ZLIPRDNIUVLCHP-ZETCQYMHSA-N 0 0 185.223 0.019 20 30 ACEDRN C#CCNC(=O)OCCOCCC 308426429 573730726 /nfs/dbraw/zinc/73/07/26/573730726.db2.gz XAIGCQCSAYXANK-UHFFFAOYSA-N 0 0 185.223 0.772 20 30 ACEDRN NC(=O)CON=Cc1ccccc1 308430154 573736487 /nfs/dbraw/zinc/73/64/87/573736487.db2.gz ZJSULTWFKCMIOG-UHFFFAOYSA-N 0 0 178.191 0.522 20 30 ACEDRN CC#CC(=O)NCC(C)(C)C[C@H](C)O 393560266 573742842 /nfs/dbraw/zinc/74/28/42/573742842.db2.gz ZCHBWDDFEBOGCL-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)NCC(C)(C)C[C@@H](C)O 393560265 573745823 /nfs/dbraw/zinc/74/58/23/573745823.db2.gz ZCHBWDDFEBOGCL-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C=CCN(C)C(=O)c1ncccn1 308435907 573772686 /nfs/dbraw/zinc/77/26/86/573772686.db2.gz WKNCDGXELQCVGV-UHFFFAOYSA-N 0 0 177.207 0.735 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](C)OCC 308435845 573772873 /nfs/dbraw/zinc/77/28/73/573772873.db2.gz WGUCLYWRJFUIKT-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CC(=O)NCC1(COC)CCC1 308435838 573772924 /nfs/dbraw/zinc/77/29/24/573772924.db2.gz WGQAFUMULIHICN-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CO[C@H](C)CNC(=O)NCCC#N 308436657 573776534 /nfs/dbraw/zinc/77/65/34/573776534.db2.gz WWLQOEBGAUIOJO-SSDOTTSWSA-N 0 0 185.227 0.234 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](C)CCOC 308430891 573781886 /nfs/dbraw/zinc/78/18/86/573781886.db2.gz ZPDJCMKJHRLTDR-SFYZADRCSA-N 0 0 188.223 0.502 20 30 ACEDRN CON(C)C(=O)NCC(C)(C)C#N 308432349 573783363 /nfs/dbraw/zinc/78/33/63/573783363.db2.gz UJGBXEBDVLBAEZ-UHFFFAOYSA-N 0 0 185.227 0.739 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](C)CCOC 308430888 573783502 /nfs/dbraw/zinc/78/35/02/573783502.db2.gz ZPDJCMKJHRLTDR-JGVFFNPUSA-N 0 0 188.223 0.502 20 30 ACEDRN C[C@@H](O)[C@@H](C)N(C)CCC#N 87130852 573792217 /nfs/dbraw/zinc/79/22/17/573792217.db2.gz ABIIVXJCWXENHF-HTQZYQBOSA-N 0 0 156.229 0.601 20 30 ACEDRN C[C@H](O)[C@H](C)N(C)CCC#N 87130853 573792573 /nfs/dbraw/zinc/79/25/73/573792573.db2.gz ABIIVXJCWXENHF-YUMQZZPRSA-N 0 0 156.229 0.601 20 30 ACEDRN CONC(=O)c1cc(C#N)cs1 306712207 573793509 /nfs/dbraw/zinc/79/35/09/573793509.db2.gz OLDTVISBEWIFQV-UHFFFAOYSA-N 0 0 182.204 0.911 20 30 ACEDRN C#CCCCC(=O)OCC(=O)OC 308442648 573793763 /nfs/dbraw/zinc/79/37/63/573793763.db2.gz ZPGPVGWLCVMPPC-UHFFFAOYSA-N 0 0 184.191 0.506 20 30 ACEDRN CON=CC(=O)NCc1ccco1 308441543 573794071 /nfs/dbraw/zinc/79/40/71/573794071.db2.gz ZCGWWFHWSJLVBH-UHFFFAOYSA-N 0 0 182.179 0.528 20 30 ACEDRN C#CCCCNC(=O)NCCOC 308438553 573799237 /nfs/dbraw/zinc/79/92/37/573799237.db2.gz XWCLAFSLJHZCAK-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN COCC#CCOC(=O)C(C)(C)F 308438114 573801270 /nfs/dbraw/zinc/80/12/70/573801270.db2.gz XROXYNDESHIHJG-UHFFFAOYSA-N 0 0 188.198 0.928 20 30 ACEDRN C#CC(=O)N(CCOC)CC(C)C 308443417 573802177 /nfs/dbraw/zinc/80/21/77/573802177.db2.gz ZYHBLHRRWNRYMO-UHFFFAOYSA-N 0 0 183.251 0.751 20 30 ACEDRN C#CCCN[C@@H](C(=O)OC)C(C)C 43442158 573802588 /nfs/dbraw/zinc/80/25/88/573802588.db2.gz OUOMAVNBKBYVQP-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H]1C[C@H]1OCC 690058905 573819030 /nfs/dbraw/zinc/81/90/30/573819030.db2.gz LTCQVGMDYHYXGN-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C=CC[N@@H+](CCC(=O)[O-])C[C@@H](C)O 71737004 573819102 /nfs/dbraw/zinc/81/91/02/573819102.db2.gz IIERCOZHLAUJLU-MRVPVSSYSA-N 0 0 187.239 0.330 20 30 ACEDRN CNC(=O)N1CCC[C@@H](C#N)C1 125189403 573821166 /nfs/dbraw/zinc/82/11/66/573821166.db2.gz SUGZKFAWZZARFO-ZETCQYMHSA-N 0 0 167.212 0.561 20 30 ACEDRN CON=CC(=O)N[C@@H]1CCC[C@H]1C 308448609 573839037 /nfs/dbraw/zinc/83/90/37/573839037.db2.gz CIWSNGFEAOSSFX-HTQZYQBOSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCNC(=O)NCC[C@@H](C)OC 308449300 573839141 /nfs/dbraw/zinc/83/91/41/573839141.db2.gz COPXNCNFCVPIIZ-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C#Cc1ccccc1CC(=O)NC 198603981 573845983 /nfs/dbraw/zinc/84/59/83/573845983.db2.gz JLYCCTCRFBISTC-UHFFFAOYSA-N 0 0 173.215 0.956 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1cnn(C)n1 308452162 573849485 /nfs/dbraw/zinc/84/94/85/573849485.db2.gz AATJVYGJKQGLPM-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C#CCCCC(=O)N(CC)CCO 308454467 573855193 /nfs/dbraw/zinc/85/51/93/573855193.db2.gz FOWHEQWMEFOKDO-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN C#CCCCNC(C)(C)C(=O)OC 308456363 573857406 /nfs/dbraw/zinc/85/74/06/573857406.db2.gz GCSZBKTZASAZJR-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC(C)C1(O)CN(CCC#N)C1 84376917 573861113 /nfs/dbraw/zinc/86/11/13/573861113.db2.gz RSGAKFLNOCJIAU-UHFFFAOYSA-N 0 0 168.240 0.603 20 30 ACEDRN C=C(C)COCCNC(=O)OC 131514203 573864270 /nfs/dbraw/zinc/86/42/70/573864270.db2.gz YFSRFHJKQUOOLW-UHFFFAOYSA-N 0 0 173.212 0.935 20 30 ACEDRN CCCCC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N 308897565 573874306 /nfs/dbraw/zinc/87/43/06/573874306.db2.gz ATKKQOAKYYKJTO-DTWKUNHWSA-N 0 0 195.266 0.404 20 30 ACEDRN N#CCCNC(=O)c1cccc(F)n1 122971654 573875117 /nfs/dbraw/zinc/87/51/17/573875117.db2.gz GPOLWPLMRVCTLY-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN CCCCC(=O)N[C@H]1C[NH2+]C[C@H]1C#N 308897560 573877602 /nfs/dbraw/zinc/87/76/02/573877602.db2.gz ATKKQOAKYYKJTO-BDAKNGLRSA-N 0 0 195.266 0.404 20 30 ACEDRN COC1(C(=O)NCCC#N)CCC1 308460433 573877995 /nfs/dbraw/zinc/87/79/95/573877995.db2.gz HHTPMWGGHVYUAS-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C#CC[C@H](COC)[NH2+][C@@H](C=C)C(=O)[O-] 716836649 573901002 /nfs/dbraw/zinc/90/10/02/573901002.db2.gz BPSSUNRYNQPRIF-BDAKNGLRSA-N 0 0 197.234 0.254 20 30 ACEDRN C#CC[C@@H](COC)[NH2+][C@H](C=C)C(=O)[O-] 716836650 573902533 /nfs/dbraw/zinc/90/25/33/573902533.db2.gz BPSSUNRYNQPRIF-DTWKUNHWSA-N 0 0 197.234 0.254 20 30 ACEDRN C#CCNC(=O)CCn1cccn1 41636662 573901948 /nfs/dbraw/zinc/90/19/48/573901948.db2.gz OQAHNHBQEDENOF-UHFFFAOYSA-N 0 0 177.207 0.023 20 30 ACEDRN N#CCCNC(=O)N1CCSCC1 306362488 573913118 /nfs/dbraw/zinc/91/31/18/573913118.db2.gz SXSFORLZMRZJKM-UHFFFAOYSA-N 0 0 199.279 0.658 20 30 ACEDRN CCCCC=NN1C(=O)CNC1=O 308462682 573916451 /nfs/dbraw/zinc/91/64/51/573916451.db2.gz IBOPEVURIGSIDC-UHFFFAOYSA-N 0 0 183.211 0.714 20 30 ACEDRN C#CCCCn1c(N)nc(C#N)c1C#N 393653657 573920991 /nfs/dbraw/zinc/92/09/91/573920991.db2.gz RRZQNPIEQJARNO-UHFFFAOYSA-N 0 0 199.217 0.452 20 30 ACEDRN N#Cc1cc(N2C[C@H]3C[C@H]3C2)ncn1 306829761 573930573 /nfs/dbraw/zinc/93/05/73/573930573.db2.gz KGDNHCIEZJYDLM-OCAPTIKFSA-N 0 0 186.218 0.804 20 30 ACEDRN C=CCOCC(=O)N1CC(OC)C1 308470683 573942197 /nfs/dbraw/zinc/94/21/97/573942197.db2.gz KIBRFUMWSRQGNI-UHFFFAOYSA-N 0 0 185.223 0.046 20 30 ACEDRN CCn1ncc(CC#N)c1N 87579922 573955076 /nfs/dbraw/zinc/95/50/76/573955076.db2.gz UIXSIBLXMPQXDZ-UHFFFAOYSA-N 0 0 150.185 0.551 20 30 ACEDRN N#Cc1ncn(CC2CCOCC2)n1 61842870 573957200 /nfs/dbraw/zinc/95/72/00/573957200.db2.gz GNKNHQAJUXBEIU-UHFFFAOYSA-N 0 0 192.222 0.576 20 30 ACEDRN N#Cc1ncn(CC(F)F)n1 61842884 573957666 /nfs/dbraw/zinc/95/76/66/573957666.db2.gz WQYSCAXCBSHZGA-UHFFFAOYSA-N 0 0 158.111 0.415 20 30 ACEDRN C=CCCC(=O)N[C@H]1CCOC1=O 35923616 573958667 /nfs/dbraw/zinc/95/86/67/573958667.db2.gz SVGQJWCQSMPZPV-ZETCQYMHSA-N 0 0 183.207 0.384 20 30 ACEDRN CC(C)(C=O)CCCO 81914692 573972906 /nfs/dbraw/zinc/97/29/06/573972906.db2.gz RJIYWRKYNYSLCO-UHFFFAOYSA-N 0 0 130.187 0.984 20 30 ACEDRN CC(=NNCCO)c1cnoc1C 393575321 573979825 /nfs/dbraw/zinc/97/98/25/573979825.db2.gz VNXGFNFCYUVFMZ-UHFFFAOYSA-N 0 0 183.211 0.289 20 30 ACEDRN CC1CC(C#N)(C(N)=O)C1 87606869 573987404 /nfs/dbraw/zinc/98/74/04/573987404.db2.gz VNKSXPIDGPDVNC-UHFFFAOYSA-N 0 0 138.170 0.412 20 30 ACEDRN Cc1n[nH]c(C)c1CNC(=O)CC#N 82254880 573992484 /nfs/dbraw/zinc/99/24/84/573992484.db2.gz AWRRYTRPEIAQND-UHFFFAOYSA-N 0 0 192.222 0.556 20 30 ACEDRN O=C(CC[C@@H]1CCCO1)NO 85210562 574016557 /nfs/dbraw/zinc/01/65/57/574016557.db2.gz NYNCWTYPUXBNLN-LURJTMIESA-N 0 0 159.185 0.451 20 30 ACEDRN N#C[C@H]1CN(CCF)CCO1 87689923 574018075 /nfs/dbraw/zinc/01/80/75/574018075.db2.gz MIBVWZRBEDLCTC-ZETCQYMHSA-N 0 0 158.176 0.180 20 30 ACEDRN N/C(=N\O)[C@H]1CCCS1 87699532 574018096 /nfs/dbraw/zinc/01/80/96/574018096.db2.gz PHXRIHFOWYXQPF-SCSAIBSYSA-N 0 0 146.215 0.628 20 30 ACEDRN N/C(=N\O)[C@@H]1CCCS1 87699534 574018190 /nfs/dbraw/zinc/01/81/90/574018190.db2.gz PHXRIHFOWYXQPF-BYPYZUCNSA-N 0 0 146.215 0.628 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H](C)C(=O)[O-] 85231299 574018192 /nfs/dbraw/zinc/01/81/92/574018192.db2.gz NZFAHTCOBAJXLH-PHDIDXHHSA-N 0 0 156.185 0.209 20 30 ACEDRN CN(CCF)CCC#N 87689944 574018207 /nfs/dbraw/zinc/01/82/07/574018207.db2.gz QNQRVKDMCYQUPW-UHFFFAOYSA-N 0 0 130.166 0.801 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@@H](C)C(=O)[O-] 85231297 574018272 /nfs/dbraw/zinc/01/82/72/574018272.db2.gz NZFAHTCOBAJXLH-RITPCOANSA-N 0 0 156.185 0.209 20 30 ACEDRN N#C[C@@H]1CN(CCF)CCO1 87689922 574018331 /nfs/dbraw/zinc/01/83/31/574018331.db2.gz MIBVWZRBEDLCTC-SSDOTTSWSA-N 0 0 158.176 0.180 20 30 ACEDRN C[C@@H](C#N)C[NH2+][C@H](C)C(=O)[O-] 85231300 574020348 /nfs/dbraw/zinc/02/03/48/574020348.db2.gz NZFAHTCOBAJXLH-NTSWFWBYSA-N 0 0 156.185 0.209 20 30 ACEDRN C[C@@]1(/C(N)=N/O)CCCCO1 87761115 574025429 /nfs/dbraw/zinc/02/54/29/574025429.db2.gz IQWQGUKOLUCTHV-ZETCQYMHSA-N 0 0 158.201 0.692 20 30 ACEDRN CN(CCC#N)c1cc(N)ncn1 87801097 574038460 /nfs/dbraw/zinc/03/84/60/574038460.db2.gz DZLZCEXSYPTOGO-UHFFFAOYSA-N 0 0 177.211 0.409 20 30 ACEDRN CONC(=O)c1sccc1C#N 306989047 574038887 /nfs/dbraw/zinc/03/88/87/574038887.db2.gz HAPLPUXKKUQLSB-UHFFFAOYSA-N 0 0 182.204 0.911 20 30 ACEDRN C[C@H](C#N)CN(C)c1cc(N)ncn1 87823893 574043519 /nfs/dbraw/zinc/04/35/19/574043519.db2.gz CZUOAAQBVIYLIX-SSDOTTSWSA-N 0 0 191.238 0.655 20 30 ACEDRN C=CCC[N@@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] 229087622 960056742 /nfs/dbraw/zinc/05/67/42/960056742.db2.gz HECNOLWSKSVXTL-YUMQZZPRSA-N 0 0 185.223 0.082 20 30 ACEDRN C#CC[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-] 229210625 960066753 /nfs/dbraw/zinc/06/67/53/960066753.db2.gz FPQOPHIDANGCIB-LPEHRKFASA-N 0 0 193.246 0.805 20 30 ACEDRN C#CCCC[NH2+][C@H](CC)C(=O)[O-] 229827599 960097460 /nfs/dbraw/zinc/09/74/60/960097460.db2.gz UWVIPRPQNBZPGU-MRVPVSSYSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CCCC[NH2+][C@@H](CC)C(=O)[O-] 229827592 960097583 /nfs/dbraw/zinc/09/75/83/960097583.db2.gz UWVIPRPQNBZPGU-QMMMGPOBSA-N 0 0 169.224 0.853 20 30 ACEDRN CCN(CC#N)[C@H](C)CNC(C)=O 1151454292 760664188 /nfs/dbraw/zinc/66/41/88/760664188.db2.gz VWVCAYXAXIJSIN-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCC(=O)NC[C@@H](C)N(CC)CC#N 1151469237 760664549 /nfs/dbraw/zinc/66/45/49/760664549.db2.gz OVAQPHBMSNLTNF-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CC(C)(C)C(=O)NCCNCC#N 1148701177 760672556 /nfs/dbraw/zinc/67/25/56/760672556.db2.gz ZHJZQHGAUMHKJW-UHFFFAOYSA-N 0 0 183.255 0.262 20 30 ACEDRN N#CCNCCCNC(=O)C1CC1 1154064630 760673898 /nfs/dbraw/zinc/67/38/98/760673898.db2.gz RDWHFELTCZUQSC-UHFFFAOYSA-N 0 0 181.239 0.016 20 30 ACEDRN N#CCNCCCNC(=O)CC1CC1 1154111715 760676690 /nfs/dbraw/zinc/67/66/90/760676690.db2.gz JCGRRWBAUFYLGH-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN CC(C)CC(=O)NCCCNCC#N 1154255222 760677140 /nfs/dbraw/zinc/67/71/40/760677140.db2.gz ZHTFBJLNAPGAOE-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN CCCC(=O)NCCCNCC#N 1154149098 760678222 /nfs/dbraw/zinc/67/82/22/760678222.db2.gz DTFULXVTZGQACY-UHFFFAOYSA-N 0 0 183.255 0.406 20 30 ACEDRN CCC(=O)NCCCNCC#N 1154006844 760679585 /nfs/dbraw/zinc/67/95/85/760679585.db2.gz LZCAWXSYLBOFRO-UHFFFAOYSA-N 0 0 169.228 0.016 20 30 ACEDRN N#CCNCCCNC(=O)C1CCC1 1154074774 760679802 /nfs/dbraw/zinc/67/98/02/760679802.db2.gz BLAYQGYBUNXRAF-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN CC[C@@H](C)C(=O)NCCCNCC#N 1154773399 760682433 /nfs/dbraw/zinc/68/24/33/760682433.db2.gz VIMILAZLYAMPAP-SECBINFHSA-N 0 0 197.282 0.652 20 30 ACEDRN CCCCC(=O)NCCCNCC#N 1154706960 760682733 /nfs/dbraw/zinc/68/27/33/760682733.db2.gz ROCWIFVQPWYKMW-UHFFFAOYSA-N 0 0 197.282 0.796 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)NCCCNCC#N 1154325106 760682830 /nfs/dbraw/zinc/68/28/30/760682830.db2.gz FXMBCPMURMMMBY-RKDXNWHRSA-N 0 0 195.266 0.262 20 30 ACEDRN CC(C)=CC(=O)NCCCNCC#N 1154345805 760684263 /nfs/dbraw/zinc/68/42/63/760684263.db2.gz ZVBAYKQZXSCTKF-UHFFFAOYSA-N 0 0 195.266 0.572 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)NCCCNCC#N 1154325105 760684391 /nfs/dbraw/zinc/68/43/91/760684391.db2.gz FXMBCPMURMMMBY-IUCAKERBSA-N 0 0 195.266 0.262 20 30 ACEDRN CC[C@H](C)C(=O)NCCCNCC#N 1154773400 760684906 /nfs/dbraw/zinc/68/49/06/760684906.db2.gz VIMILAZLYAMPAP-VIFPVBQESA-N 0 0 197.282 0.652 20 30 ACEDRN CC(C)C(=O)NCCCNCC#N 1154723974 760685853 /nfs/dbraw/zinc/68/58/53/760685853.db2.gz QBMXBZPPULNJJB-UHFFFAOYSA-N 0 0 183.255 0.262 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)NCCCNCC#N 1154325104 760685887 /nfs/dbraw/zinc/68/58/87/760685887.db2.gz FXMBCPMURMMMBY-DTWKUNHWSA-N 0 0 195.266 0.262 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)NCCCNCC#N 1154325103 760687116 /nfs/dbraw/zinc/68/71/16/760687116.db2.gz FXMBCPMURMMMBY-BDAKNGLRSA-N 0 0 195.266 0.262 20 30 ACEDRN C/C=C(/C)C(=O)NCCCNCC#N 1156365380 760696196 /nfs/dbraw/zinc/69/61/96/760696196.db2.gz JSOKHWGTXFGNCS-OQFOIZHKSA-N 0 0 195.266 0.572 20 30 ACEDRN C=CC[N@@H+](C)CC1(C(=O)[O-])CC1 1326539047 961107072 /nfs/dbraw/zinc/10/70/72/961107072.db2.gz JAVPNVOGVDZBIP-UHFFFAOYSA-N 0 0 169.224 0.969 20 30 ACEDRN C/C=C(\C)C(=O)NCCCNCC#N 1156365382 760699044 /nfs/dbraw/zinc/69/90/44/760699044.db2.gz JSOKHWGTXFGNCS-YCRREMRBSA-N 0 0 195.266 0.572 20 30 ACEDRN CN(CCO)c1ncc(C#N)cc1F 1157385641 760735509 /nfs/dbraw/zinc/73/55/09/760735509.db2.gz ITGMBYDVUCKPBZ-UHFFFAOYSA-N 0 0 195.197 0.521 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCOC1 1157417104 760736765 /nfs/dbraw/zinc/73/67/65/760736765.db2.gz BDXHJPNZGNNFMI-ZETCQYMHSA-N 0 0 168.196 0.352 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCOC1 1157417101 760740396 /nfs/dbraw/zinc/74/03/96/760740396.db2.gz BDXHJPNZGNNFMI-SSDOTTSWSA-N 0 0 168.196 0.352 20 30 ACEDRN CC[C@@H]([NH2+][C@@H](C)CC#N)C(=O)[O-] 238308202 961166793 /nfs/dbraw/zinc/16/67/93/961166793.db2.gz YJSJMSVSYYZWAX-NKWVEPMBSA-N 0 0 170.212 0.741 20 30 ACEDRN CC(C)(O)C(C)(C)CNC(=O)CC#N 1158077700 760794109 /nfs/dbraw/zinc/79/41/09/760794109.db2.gz GTCWGWOJXDYGCH-UHFFFAOYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC1(C(=O)NCCCNCC#N)CC1 1158561229 760801458 /nfs/dbraw/zinc/80/14/58/760801458.db2.gz ZBYRCSPJWYTNBW-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CC2(F)F)C1 1159861778 760806992 /nfs/dbraw/zinc/80/69/92/760806992.db2.gz RXFLQNPAQFJYLQ-ZCFIWIBFSA-N 0 0 186.161 0.624 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CC2(F)F)C1 1159861777 760808200 /nfs/dbraw/zinc/80/82/00/760808200.db2.gz RXFLQNPAQFJYLQ-LURJTMIESA-N 0 0 186.161 0.624 20 30 ACEDRN C=CCN1CC[N@@H+](C)C[C@H](C(=O)[O-])C1 250387543 961216869 /nfs/dbraw/zinc/21/68/69/961216869.db2.gz ODLMSMSGJNPQGM-VIFPVBQESA-N 0 0 198.266 0.121 20 30 ACEDRN CC[C@@H](C(=O)N1CC(C#N)C1)[C@H](C)O 1161416677 760816218 /nfs/dbraw/zinc/81/62/18/760816218.db2.gz XZSKOJCECYZXET-IONNQARKSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@H](C(=O)N1CC(C#N)C1)[C@H](C)O 1161416676 760817346 /nfs/dbraw/zinc/81/73/46/760817346.db2.gz XZSKOJCECYZXET-CBAPKCEASA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@H](C(=O)N1CC(C#N)C1)[C@@H](C)O 1161416675 760817951 /nfs/dbraw/zinc/81/79/51/760817951.db2.gz XZSKOJCECYZXET-APPZFPTMSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@@H](C(=O)N1CC(C#N)C1)[C@@H](C)O 1161416678 760818050 /nfs/dbraw/zinc/81/80/50/760818050.db2.gz XZSKOJCECYZXET-VXNVDRBHSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)[C@H](O)C(C)C 1161910536 760825393 /nfs/dbraw/zinc/82/53/93/760825393.db2.gz MUQFJQZOSSTCCV-PSASIEDQSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](NC(=O)CC#N)[C@H](O)C(C)C 1161910538 760826242 /nfs/dbraw/zinc/82/62/42/760826242.db2.gz MUQFJQZOSSTCCV-WCBMZHEXSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)[C@@H](O)C(C)C 1161910537 760826823 /nfs/dbraw/zinc/82/68/23/760826823.db2.gz MUQFJQZOSSTCCV-SCZZXKLOSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](NC(=O)CC#N)[C@@H](O)C(C)C 1161910539 760826935 /nfs/dbraw/zinc/82/69/35/760826935.db2.gz MUQFJQZOSSTCCV-WPRPVWTQSA-N 0 0 198.266 0.812 20 30 ACEDRN CC(=O)NCCC1(CNCC#N)CC1 1163060315 760832791 /nfs/dbraw/zinc/83/27/91/760832791.db2.gz HEBVKFOHOPOCBX-UHFFFAOYSA-N 0 0 195.266 0.406 20 30 ACEDRN N#CC[C@@H](O)CSc1c[nH]nn1 1165735185 760858259 /nfs/dbraw/zinc/85/82/59/760858259.db2.gz GZFNLDKQFXHJKC-RXMQYKEDSA-N 0 0 184.224 0.171 20 30 ACEDRN N#CC[C@@H](O)Cn1ccsc1=O 1165702340 760858589 /nfs/dbraw/zinc/85/85/89/760858589.db2.gz MHJKYYVAEHOSIM-ZCFIWIBFSA-N 0 0 184.220 0.184 20 30 ACEDRN COCCC(=O)Cn1cc(C#N)cn1 1166048947 760859566 /nfs/dbraw/zinc/85/95/66/760859566.db2.gz MOEICNQAEMCOGE-UHFFFAOYSA-N 0 0 193.206 0.360 20 30 ACEDRN Cc1cccc(Cn2cc(C#N)nn2)n1 1166279789 760859595 /nfs/dbraw/zinc/85/95/95/760859595.db2.gz UEVKCAZDWGUXKA-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN N#Cc1cn(Cc2nccs2)nn1 1166279250 760859612 /nfs/dbraw/zinc/85/96/12/760859612.db2.gz NRZDICYLRWKCKR-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN N#Cc1cn(Cc2ccno2)nn1 1166278634 760859738 /nfs/dbraw/zinc/85/97/38/760859738.db2.gz GXBCRBXQSLDIBR-UHFFFAOYSA-N 0 0 175.151 0.186 20 30 ACEDRN CC(C)(C)C(=O)NCCCNCC#N 1171793744 761086051 /nfs/dbraw/zinc/08/60/51/761086051.db2.gz WTQPSUJGVKDFSB-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN CN(CC#N)C(=O)CCc1cn[nH]c1 1175936809 761416213 /nfs/dbraw/zinc/41/62/13/761416213.db2.gz IOXBSGNMWOWZRG-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN C[C@@H]([NH2+][C@@H]1CC[C@H](C#N)C1)C(=O)[O-] 1334773986 961815487 /nfs/dbraw/zinc/81/54/87/961815487.db2.gz BWNAAUQDLYKLBD-GJMOJQLCSA-N 0 0 182.223 0.741 20 30 ACEDRN CN(CC#N)C(=O)CCc1ncc[nH]1 1177995091 761458334 /nfs/dbraw/zinc/45/83/34/761458334.db2.gz PSHRYRQAPBDNFP-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)n1ccnc1 1177926873 761460423 /nfs/dbraw/zinc/46/04/23/761460423.db2.gz LRAYMJXRMRBIDZ-DTWKUNHWSA-N 0 0 191.234 0.582 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)n1ccnc1 1177926876 761461437 /nfs/dbraw/zinc/46/14/37/761461437.db2.gz LRAYMJXRMRBIDZ-RKDXNWHRSA-N 0 0 191.234 0.582 20 30 ACEDRN CC(=O)NCCCCCCNCC#N 1177696621 761462243 /nfs/dbraw/zinc/46/22/43/761462243.db2.gz LMXVFDFDDFDYAF-UHFFFAOYSA-N 0 0 197.282 0.796 20 30 ACEDRN N#CCCCCNC(=O)CCO 1179577517 761472079 /nfs/dbraw/zinc/47/20/79/761472079.db2.gz IFWWNLPJHDTSKK-UHFFFAOYSA-N 0 0 170.212 0.179 20 30 ACEDRN C#CCNC(=O)[C@H]1CCOC(C)(C)C1 1182025904 761527383 /nfs/dbraw/zinc/52/73/83/761527383.db2.gz GWQWRLVDGFHERC-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCOC(C)(C)C1 1182025895 761528743 /nfs/dbraw/zinc/52/87/43/761528743.db2.gz GWQWRLVDGFHERC-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C[C@H](C#N)C(=O)NC(CF)CF 1183535696 761545273 /nfs/dbraw/zinc/54/52/73/761545273.db2.gz JCVYCKJSRUDYAT-RXMQYKEDSA-N 0 0 176.166 0.570 20 30 ACEDRN C[C@@H](C#N)C(=O)NC(CF)CF 1183535697 761549514 /nfs/dbraw/zinc/54/95/14/761549514.db2.gz JCVYCKJSRUDYAT-YFKPBYRVSA-N 0 0 176.166 0.570 20 30 ACEDRN COCC#CC(=O)Nc1ccn(C)n1 1187121414 761575446 /nfs/dbraw/zinc/57/54/46/761575446.db2.gz AFPHFFTXFKMAKR-UHFFFAOYSA-N 0 0 193.206 0.008 20 30 ACEDRN N#Cc1cncnc1NC/C=C\Cl 1187824797 761577888 /nfs/dbraw/zinc/57/78/88/761577888.db2.gz YEQZTSCMNQQDKA-UPHRSURJSA-N 0 0 194.625 0.935 20 30 ACEDRN N#Cc1cncnc1NC/C=C/Cl 1187824796 761580106 /nfs/dbraw/zinc/58/01/06/761580106.db2.gz YEQZTSCMNQQDKA-OWOJBTEDSA-N 0 0 194.625 0.935 20 30 ACEDRN CC#CC[N@H+](C)[C@@H]1CCN(C(C)=O)C1 1188536610 761582365 /nfs/dbraw/zinc/58/23/65/761582365.db2.gz HLFZBYWJRCEOBN-LLVKDONJSA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CC[N@H+](C)[C@H]1CCN(C(C)=O)C1 1188536611 761585597 /nfs/dbraw/zinc/58/55/97/761585597.db2.gz HLFZBYWJRCEOBN-NSHDSACASA-N 0 0 194.278 0.562 20 30 ACEDRN Cc1cc(OCC#N)ccc1C(N)=O 1189752070 761592810 /nfs/dbraw/zinc/59/28/10/761592810.db2.gz CKKQKYPLOUJBBE-UHFFFAOYSA-N 0 0 190.202 0.996 20 30 ACEDRN N#CCn1cnc2nccnc21 1189946340 761593765 /nfs/dbraw/zinc/59/37/65/761593765.db2.gz MJFYREAVTXSHKM-UHFFFAOYSA-N 0 0 159.152 0.350 20 30 ACEDRN C#CCNC(=O)c1c(C)cc[nH]c1=O 1190979357 761598344 /nfs/dbraw/zinc/59/83/44/761598344.db2.gz LOHYRSGGNURWPS-UHFFFAOYSA-N 0 0 190.202 0.459 20 30 ACEDRN CCN(Cc1cn[nH]n1)C[C@@H](C)C#N 1190644335 761600728 /nfs/dbraw/zinc/60/07/28/761600728.db2.gz WWBPLRLETOOEDL-QMMMGPOBSA-N 0 0 193.254 0.786 20 30 ACEDRN CCN(Cc1cn[nH]n1)C[C@H](C)C#N 1190644327 761602661 /nfs/dbraw/zinc/60/26/61/761602661.db2.gz WWBPLRLETOOEDL-MRVPVSSYSA-N 0 0 193.254 0.786 20 30 ACEDRN C#CCNC(=O)c1cc(CC)n(C)n1 1191654555 761605900 /nfs/dbraw/zinc/60/59/00/761605900.db2.gz INHVPXDZMAQVDN-UHFFFAOYSA-N 0 0 191.234 0.346 20 30 ACEDRN Cc1ncc(C(=O)N(C)CC#N)n1C 1196070950 761706438 /nfs/dbraw/zinc/70/64/38/761706438.db2.gz JDCQMMNFNFVVPG-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN CCN1CC(C)(C#N)C1 1201573345 761791190 /nfs/dbraw/zinc/79/11/90/761791190.db2.gz OUKOGKSVDNSJTH-UHFFFAOYSA-N 0 0 124.187 0.852 20 30 ACEDRN N#CC1CN(C(=O)Nc2ccon2)C1 1202171859 761816732 /nfs/dbraw/zinc/81/67/32/761816732.db2.gz XOUIDJQFSADDCB-UHFFFAOYSA-N 0 0 192.178 0.662 20 30 ACEDRN C=CCNC(=O)NCc1nnc(C)o1 1202578539 761827259 /nfs/dbraw/zinc/82/72/59/761827259.db2.gz WGVWFGYFYNMINP-UHFFFAOYSA-N 0 0 196.210 0.363 20 30 ACEDRN CCN(CCC#N)Cc1cn[nH]n1 1203206033 761836361 /nfs/dbraw/zinc/83/63/61/761836361.db2.gz QTKOZUWZXNQEJO-UHFFFAOYSA-N 0 0 179.227 0.540 20 30 ACEDRN N#CC1CCN(Cc2cn[nH]n2)CC1 1203196016 761837184 /nfs/dbraw/zinc/83/71/84/761837184.db2.gz UMWSPMPCOOCJGE-UHFFFAOYSA-N 0 0 191.238 0.540 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)C(=O)[O-] 1345147651 962247578 /nfs/dbraw/zinc/24/75/78/962247578.db2.gz DADUFXOYHRSGBB-RNJXMRFFSA-N 0 0 185.223 0.393 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)C(=O)[O-] 1345147649 962248106 /nfs/dbraw/zinc/24/81/06/962248106.db2.gz DADUFXOYHRSGBB-PRJMDXOYSA-N 0 0 185.223 0.393 20 30 ACEDRN C#CC[C@@H]([NH2+][C@H]1CCCOC1)C(=O)[O-] 1573303141 962671392 /nfs/dbraw/zinc/67/13/92/962671392.db2.gz KRYDKGKYSGEUDI-DTWKUNHWSA-N 0 0 197.234 0.232 20 30 ACEDRN C#CC[C@H]([NH2+][C@@H]1CCCOC1)C(=O)[O-] 1573303137 962671501 /nfs/dbraw/zinc/67/15/01/962671501.db2.gz KRYDKGKYSGEUDI-BDAKNGLRSA-N 0 0 197.234 0.232 20 30 ACEDRN C#CC[C@H]([NH2+][C@H]1CCCOC1)C(=O)[O-] 1573303142 962671741 /nfs/dbraw/zinc/67/17/41/962671741.db2.gz KRYDKGKYSGEUDI-IUCAKERBSA-N 0 0 197.234 0.232 20 30 ACEDRN C#CC[C@@H]([NH2+][C@@H]1CCCOC1)C(=O)[O-] 1573303144 962671841 /nfs/dbraw/zinc/67/18/41/962671841.db2.gz KRYDKGKYSGEUDI-RKDXNWHRSA-N 0 0 197.234 0.232 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CCO[C@H]1C=C)C(=O)[O-] 1573347130 962945075 /nfs/dbraw/zinc/94/50/75/962945075.db2.gz JIOJURZFRFPNCA-YIZRAAEISA-N 0 0 197.234 0.559 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C=C)C(=O)[O-] 1573347128 962945704 /nfs/dbraw/zinc/94/57/04/962945704.db2.gz JIOJURZFRFPNCA-HLTSFMKQSA-N 0 0 197.234 0.559 20 30 ACEDRN C=C[C@@H]([NH2+]CC#CC)C(=O)[O-] 300932581 963043057 /nfs/dbraw/zinc/04/30/57/963043057.db2.gz BVYGSHMOGSVDOC-SSDOTTSWSA-N 0 0 153.181 0.239 20 30 ACEDRN C=C[C@H]([NH2+]CCCOCC)C(=O)[O-] 300935938 963043942 /nfs/dbraw/zinc/04/39/42/963043942.db2.gz COKCRTXKNHOUPY-QMMMGPOBSA-N 0 0 187.239 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]CCCOCC)C(=O)[O-] 300935934 963044050 /nfs/dbraw/zinc/04/40/50/963044050.db2.gz COKCRTXKNHOUPY-MRVPVSSYSA-N 0 0 187.239 0.642 20 30 ACEDRN C=C[C@H]([NH2+][C@]1(C)CCO[C@@H]1C)C(=O)[O-] 301012034 963049186 /nfs/dbraw/zinc/04/91/86/963049186.db2.gz GLFGQCRIJDYOBO-KHQFGBGNSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)CCOCC 301019313 963050293 /nfs/dbraw/zinc/05/02/93/963050293.db2.gz JJBMXALLCVOODG-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]([C@@H](C)O)C1 301014801 963050413 /nfs/dbraw/zinc/05/04/13/963050413.db2.gz HPIURFADXLQRQD-IWSPIJDZSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H]([C@H](C)O)C1 301014805 963050728 /nfs/dbraw/zinc/05/07/28/963050728.db2.gz HPIURFADXLQRQD-XHNCKOQMSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 301019267 963051178 /nfs/dbraw/zinc/05/11/78/963051178.db2.gz JGYVRDHEHKLPNB-YUMQZZPRSA-N 0 0 185.223 0.394 20 30 ACEDRN C=C[C@H](C(=O)[O-])[NH+]1CCC(O)CC1 301018932 963051478 /nfs/dbraw/zinc/05/14/78/963051478.db2.gz JDZBGHHHQAZHLO-MRVPVSSYSA-N 0 0 185.223 0.082 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)CCOCC 301019314 963051766 /nfs/dbraw/zinc/05/17/66/963051766.db2.gz JJBMXALLCVOODG-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C=CCC[NH2+][C@H](C=C)C(=O)[O-] 301044484 963054445 /nfs/dbraw/zinc/05/44/45/963054445.db2.gz MMTKIPABEDJJMP-SSDOTTSWSA-N 0 0 155.197 0.791 20 30 ACEDRN C=C[C@@H](SCC[NH+](C)C)C(=O)[O-] 301036768 963054533 /nfs/dbraw/zinc/05/45/33/963054533.db2.gz UJKPSZJMPSNVID-SSDOTTSWSA-N 0 0 189.280 0.920 20 30 ACEDRN C=C[C@H](SCC[NH+](C)C)C(=O)[O-] 301036769 963054839 /nfs/dbraw/zinc/05/48/39/963054839.db2.gz UJKPSZJMPSNVID-ZETCQYMHSA-N 0 0 189.280 0.920 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CO)C1 301045994 963056178 /nfs/dbraw/zinc/05/61/78/963056178.db2.gz OEGPGUIQGPVYNC-RKDXNWHRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=C[C@H](C(=O)[O-])N(CC)CCC#N 301053595 963063989 /nfs/dbraw/zinc/06/39/89/963063989.db2.gz YOCAMQQKBSUMJZ-MRVPVSSYSA-N 0 0 182.223 0.861 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(O)C1 301044939 963057063 /nfs/dbraw/zinc/05/70/63/963057063.db2.gz NAZTVTJQCVHFBU-IONNQARKSA-N 0 0 185.223 0.082 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(O)C1 301044938 963057111 /nfs/dbraw/zinc/05/71/11/963057111.db2.gz NAZTVTJQCVHFBU-CBAPKCEASA-N 0 0 185.223 0.082 20 30 ACEDRN C=C[C@@H]([NH2+]CC1(OC)CCC1)C(=O)[O-] 301049312 963058465 /nfs/dbraw/zinc/05/84/65/963058465.db2.gz RIELZFFPEJLZCA-MRVPVSSYSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]C[C@]1(C)CCCO1)C(=O)[O-] 301050182 963060014 /nfs/dbraw/zinc/06/00/14/963060014.db2.gz SEQZTOIQMYMONG-WPRPVWTQSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H](C)SC)C(=O)[O-] 301050382 963060870 /nfs/dbraw/zinc/06/08/70/963060870.db2.gz SIUPZUYMSOCCBI-NKWVEPMBSA-N 0 0 189.280 0.967 20 30 ACEDRN C=C[C@H]([NH2+][C@@H](C)[C@@H](C)CO)C(=O)[O-] 301051945 963062974 /nfs/dbraw/zinc/06/29/74/963062974.db2.gz VDTMIANCOYRKJA-FXQIFTODSA-N 0 0 187.239 0.232 20 30 ACEDRN C=C[C@H]([NH2+][C@H](C)[C@H](C)CO)C(=O)[O-] 301051946 963062660 /nfs/dbraw/zinc/06/26/60/963062660.db2.gz VDTMIANCOYRKJA-PRJMDXOYSA-N 0 0 187.239 0.232 20 30 ACEDRN C=C[C@H](C(=O)[O-])N(C)C[C@H](C)C#N 301053801 963063556 /nfs/dbraw/zinc/06/35/56/963063556.db2.gz ZBBNKISXKQWBLF-HTQZYQBOSA-N 0 0 182.223 0.717 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](O)[C@H](C)C1 301053394 963064165 /nfs/dbraw/zinc/06/41/65/963064165.db2.gz YBMLWLMXIVKNAD-IWSPIJDZSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@@H]([NH2+]CCOC(C)C)C(=O)[O-] 301053838 963064262 /nfs/dbraw/zinc/06/42/62/963064262.db2.gz ZDGXQVCWONQUDB-MRVPVSSYSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@@H](C(=O)[O-])N(C)C[C@H](C)C#N 301053803 963064626 /nfs/dbraw/zinc/06/46/26/963064626.db2.gz ZBBNKISXKQWBLF-SFYZADRCSA-N 0 0 182.223 0.717 20 30 ACEDRN C=CC[NH2+]Cc1c[nH]c(C(=O)[O-])c1 1573369132 963092547 /nfs/dbraw/zinc/09/25/47/963092547.db2.gz XIMYFRZGLGNKIT-UHFFFAOYSA-N 0 0 180.207 0.989 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@H]2C[C@H]2C1 306839110 963203916 /nfs/dbraw/zinc/20/39/16/963203916.db2.gz YBYSPEXSMZYYEV-RNJXMRFFSA-N 0 0 167.208 0.577 20 30 ACEDRN C=C1CC[NH+](C[C@@](C)(O)C(=O)[O-])CC1 307055206 963210173 /nfs/dbraw/zinc/21/01/73/963210173.db2.gz YQGVZYRAGNUNJD-SNVBAGLBSA-N 0 0 199.250 0.474 20 30 ACEDRN C=C1CC[NH+](C[C@](C)(O)C(=O)[O-])CC1 307055205 963210225 /nfs/dbraw/zinc/21/02/25/963210225.db2.gz YQGVZYRAGNUNJD-JTQLQIEISA-N 0 0 199.250 0.474 20 30 ACEDRN C=CCOCC[NH2+][C@H](CC)C(=O)[O-] 308180879 963264185 /nfs/dbraw/zinc/26/41/85/963264185.db2.gz HCXYUAUCDPLZND-MRVPVSSYSA-N 0 0 187.239 0.642 20 30 ACEDRN C#CC[N@@H+](CCCC(=O)[O-])C1CC1 308415986 963273418 /nfs/dbraw/zinc/27/34/18/963273418.db2.gz QTYTXXBEKATLGT-UHFFFAOYSA-N 0 0 181.235 0.949 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1COCC1(C)C)C(=O)[O-] 313006113 963611660 /nfs/dbraw/zinc/61/16/60/963611660.db2.gz GGEZWJFAXJJJAC-YUMQZZPRSA-N 0 0 199.250 0.640 20 30 ACEDRN C#CCCC[NH2+]C1(CC(=O)[O-])CC1 1588446421 964074106 /nfs/dbraw/zinc/07/41/06/964074106.db2.gz LIAYCZVVMMKEDZ-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN C#CCCC[N@H+]1C[C@@H](F)C[C@H]1C(=O)[O-] 1588446568 964076470 /nfs/dbraw/zinc/07/64/70/964076470.db2.gz PJUAWCNZDADVBX-IUCAKERBSA-N 0 0 199.225 0.897 20 30 ACEDRN C#CCNC(=O)[C@@H]([NH3+])C1CCCCC1 1219879342 763999757 /nfs/dbraw/zinc/99/97/57/763999757.db2.gz DDCVHKBKGYWDIQ-JTQLQIEISA-N 0 0 194.278 0.643 20 30 ACEDRN C#CCN1CC[C@@H]1CN(C)C(=O)CC 1230547102 764521406 /nfs/dbraw/zinc/52/14/06/764521406.db2.gz BAFBFZVOONOMRK-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN CCC(=O)N(C)C[C@H]1CCN1CC#N 1230547271 764521962 /nfs/dbraw/zinc/52/19/62/764521962.db2.gz FSKSVXUXBHQAQE-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN C#CCN1CC[C@H]1CN(C)C(=O)CC 1230547101 764522541 /nfs/dbraw/zinc/52/25/41/764522541.db2.gz BAFBFZVOONOMRK-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN CCC(=O)N(C)C[C@@H]1CCN1CC#N 1230547272 764523456 /nfs/dbraw/zinc/52/34/56/764523456.db2.gz FSKSVXUXBHQAQE-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CN(CC#N)CCCNC(=O)C1CC1 1231065085 764524585 /nfs/dbraw/zinc/52/45/85/764524585.db2.gz UAKUYYWFNUDEHN-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CCC(=O)NCCCN(C)CC#N 1230960549 764527066 /nfs/dbraw/zinc/52/70/66/764527066.db2.gz NPYJHFURBGVKNA-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CCCC(=O)NCCCN(C)CC#N 1231224379 764528258 /nfs/dbraw/zinc/52/82/58/764528258.db2.gz WSQNQCYSBFWFLC-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN C#CCN(C)Cc1ccc(N)nc1 1232368698 764550395 /nfs/dbraw/zinc/55/03/95/764550395.db2.gz VRPOIBKZWWAZOZ-UHFFFAOYSA-N 0 0 175.235 0.729 20 30 ACEDRN CC(C)C(=O)NCCCN(C)CC#N 1234075367 764572576 /nfs/dbraw/zinc/57/25/76/764572576.db2.gz VKDQFEHGSQSOHM-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CC1(C#N)CN(Cc2nc[nH]n2)C1 1237599140 764683183 /nfs/dbraw/zinc/68/31/83/764683183.db2.gz IGYYFNGSCFTHCK-UHFFFAOYSA-N 0 0 177.211 0.150 20 30 ACEDRN C#CC1CCN(Cc2nc[nH]n2)CC1 1237601266 764684737 /nfs/dbraw/zinc/68/47/37/764684737.db2.gz GODRDBAUHCOYMZ-UHFFFAOYSA-N 0 0 190.250 0.650 20 30 ACEDRN CCN(CCC#N)Cc1nc[nH]n1 1237601598 764692077 /nfs/dbraw/zinc/69/20/77/764692077.db2.gz CRIUCPFIDTZFNF-UHFFFAOYSA-N 0 0 179.227 0.540 20 30 ACEDRN N#CC1CCN(Cc2nc[nH]n2)CC1 1237600747 764693914 /nfs/dbraw/zinc/69/39/14/764693914.db2.gz BASALAPTRALKCC-UHFFFAOYSA-N 0 0 191.238 0.540 20 30 ACEDRN N#C[C@@H]1CCCN(Cc2nc[nH]n2)C1 1237609478 764703438 /nfs/dbraw/zinc/70/34/38/764703438.db2.gz XLFVSYZUCKFLGE-QMMMGPOBSA-N 0 0 191.238 0.540 20 30 ACEDRN N#C[C@H]1CCCN(Cc2nc[nH]n2)C1 1237609476 764703733 /nfs/dbraw/zinc/70/37/33/764703733.db2.gz XLFVSYZUCKFLGE-MRVPVSSYSA-N 0 0 191.238 0.540 20 30 ACEDRN Cc1cc(=O)c(C(=O)OCC#N)c[nH]1 1252546965 767150773 /nfs/dbraw/zinc/15/07/73/767150773.db2.gz IVAWAFOVXYEMDJ-UHFFFAOYSA-N 0 0 192.174 0.364 20 30 ACEDRN CCC[C@@H](O)CN1CCOC[C@@H]1C#N 1252785841 767192098 /nfs/dbraw/zinc/19/20/98/767192098.db2.gz AQVBLXRECKRWDC-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@H](O)CN1CCOC[C@H]1C#N 1252785845 767190825 /nfs/dbraw/zinc/19/08/25/767190825.db2.gz AQVBLXRECKRWDC-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@H](O)CN1CCOC[C@@H]1C#N 1252785838 767190857 /nfs/dbraw/zinc/19/08/57/767190857.db2.gz AQVBLXRECKRWDC-UWVGGRQHSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@H](O)CN1CCO[C@@H](C#N)C1 1252789008 767191111 /nfs/dbraw/zinc/19/11/11/767191111.db2.gz MBXYBYBOTULMKW-UWVGGRQHSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@@H](O)CN1CCO[C@@H](C#N)C1 1252789010 767193067 /nfs/dbraw/zinc/19/30/67/767193067.db2.gz MBXYBYBOTULMKW-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@H](O)CN1CCO[C@H](C#N)C1 1252789009 767194098 /nfs/dbraw/zinc/19/40/98/767194098.db2.gz MBXYBYBOTULMKW-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@@H](O)CN1CCO[C@H](C#N)C1 1252789007 767195418 /nfs/dbraw/zinc/19/54/18/767195418.db2.gz MBXYBYBOTULMKW-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN CCC[C@@H](O)CN1CCOC[C@H]1C#N 1252785837 767195423 /nfs/dbraw/zinc/19/54/23/767195423.db2.gz AQVBLXRECKRWDC-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H](C#N)OC(=O)CCc1nnc[nH]1 1252832836 767201402 /nfs/dbraw/zinc/20/14/02/767201402.db2.gz KVBLZULDHYBYFW-ZCFIWIBFSA-N 0 0 194.194 0.193 20 30 ACEDRN C[C@@H](C#N)OC(=O)CCc1nnc[nH]1 1252832835 767202402 /nfs/dbraw/zinc/20/24/02/767202402.db2.gz KVBLZULDHYBYFW-LURJTMIESA-N 0 0 194.194 0.193 20 30 ACEDRN COCC#Cc1nnc(C)o1 1253430513 767216091 /nfs/dbraw/zinc/21/60/91/767216091.db2.gz KVJHJOATQNSIAO-UHFFFAOYSA-N 0 0 152.153 0.376 20 30 ACEDRN C[C@@H]1CC(=O)CC[C@H]1C(=O)NCC#N 1253863720 767278584 /nfs/dbraw/zinc/27/85/84/767278584.db2.gz MJSKHYFVPBZLHQ-VXNVDRBHSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H]1CC(=O)CC[C@@H]1C(=O)NCC#N 1253863717 767279099 /nfs/dbraw/zinc/27/90/99/767279099.db2.gz MJSKHYFVPBZLHQ-CBAPKCEASA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H]1CC(=O)CC[C@H]1C(=O)NCC#N 1253863719 767279172 /nfs/dbraw/zinc/27/91/72/767279172.db2.gz MJSKHYFVPBZLHQ-IONNQARKSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@@H]1CC(=O)CC[C@@H]1C(=O)NCC#N 1253863714 767280178 /nfs/dbraw/zinc/28/01/78/767280178.db2.gz MJSKHYFVPBZLHQ-APPZFPTMSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)[O-])C[N@H+](CCC#N)C1 306916934 967921967 /nfs/dbraw/zinc/92/19/67/967921967.db2.gz XMEVKDNWLQLZAC-DTWKUNHWSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@H]1C[C@H](C(=O)[O-])C[N@H+](CCC#N)C1 306916935 967922260 /nfs/dbraw/zinc/92/22/60/967922260.db2.gz XMEVKDNWLQLZAC-IUCAKERBSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)[O-])C[N@H+](CCC#N)C1 306916936 967922465 /nfs/dbraw/zinc/92/24/65/967922465.db2.gz XMEVKDNWLQLZAC-RKDXNWHRSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)[O-])C[N@H+](CCC#N)C1 306916933 967922623 /nfs/dbraw/zinc/92/26/23/967922623.db2.gz XMEVKDNWLQLZAC-BDAKNGLRSA-N 0 0 196.250 0.943 20 30 ACEDRN C=CC[C@H](CO)[NH2+][C@H](C)CC(=O)[O-] 320612043 968007287 /nfs/dbraw/zinc/00/72/87/968007287.db2.gz CSGSNCRHCMEPQH-HTQZYQBOSA-N 0 0 187.239 0.376 20 30 ACEDRN C=CC[C@@H](CO)[NH2+][C@H](C)CC(=O)[O-] 320612045 968007380 /nfs/dbraw/zinc/00/73/80/968007380.db2.gz CSGSNCRHCMEPQH-SFYZADRCSA-N 0 0 187.239 0.376 20 30 ACEDRN C=CC[C@H](CO)[NH2+][C@@H](C)CC(=O)[O-] 320612044 968007391 /nfs/dbraw/zinc/00/73/91/968007391.db2.gz CSGSNCRHCMEPQH-JGVFFNPUSA-N 0 0 187.239 0.376 20 30 ACEDRN C=CC[C@@H](CO)[NH2+][C@@H](C)CC(=O)[O-] 320612046 968007716 /nfs/dbraw/zinc/00/77/16/968007716.db2.gz CSGSNCRHCMEPQH-YUMQZZPRSA-N 0 0 187.239 0.376 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)CCCC(=O)[O-] 379318085 968067798 /nfs/dbraw/zinc/06/77/98/968067798.db2.gz JEUOSYINFRIMFZ-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN C#CC[N@@H+](CCCCF)CC(=O)[O-] 379345008 968067930 /nfs/dbraw/zinc/06/79/30/968067930.db2.gz BLFYDMLXAOVMFJ-UHFFFAOYSA-N 0 0 187.214 0.756 20 30 ACEDRN C#C[C@H](C)[N@H+](C)CCCC(=O)[O-] 379318086 968068109 /nfs/dbraw/zinc/06/81/09/968068109.db2.gz JEUOSYINFRIMFZ-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN C=CCO[C@@H]1CC[N@@H+](CCC(=O)[O-])C1 379577299 968070385 /nfs/dbraw/zinc/07/03/85/968070385.db2.gz QICJRAIPNONDTP-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCO[C@H]1CC[N@@H+](CCC(=O)[O-])C1 379577303 968070983 /nfs/dbraw/zinc/07/09/83/968070983.db2.gz QICJRAIPNONDTP-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C#CCC[N@H+](C1CC1)[C@H](C)C(=O)[O-] 383020440 968104766 /nfs/dbraw/zinc/10/47/66/968104766.db2.gz GISKXEQNMVCSDM-MRVPVSSYSA-N 0 0 181.235 0.947 20 30 ACEDRN C#CCC[N@H+](C1CC1)[C@@H](C)C(=O)[O-] 383020441 968104991 /nfs/dbraw/zinc/10/49/91/968104991.db2.gz GISKXEQNMVCSDM-QMMMGPOBSA-N 0 0 181.235 0.947 20 30 ACEDRN C=CCOCC[N@H+]1CC[C@H](C(=O)[O-])C1 385415809 968128000 /nfs/dbraw/zinc/12/80/00/968128000.db2.gz BDWSWTYWNKFJEB-VIFPVBQESA-N 0 0 199.250 0.596 20 30 ACEDRN C=CCOCC[N@H+]1CC[C@@H](C(=O)[O-])C1 385415808 968128452 /nfs/dbraw/zinc/12/84/52/968128452.db2.gz BDWSWTYWNKFJEB-SECBINFHSA-N 0 0 199.250 0.596 20 30 ACEDRN C#CC1CC[NH+](CCC(=O)[O-])CC1 692343153 968914367 /nfs/dbraw/zinc/91/43/67/968914367.db2.gz GWCFRXQDNCSNBL-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN COCC#CC[N@H+](C)CCCC(=O)[O-] 694739649 968946900 /nfs/dbraw/zinc/94/69/00/968946900.db2.gz RBPOETZJPIQUOV-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C[NH2+][C@H](C)C(=O)[O-] 1337834965 969734873 /nfs/dbraw/zinc/73/48/73/969734873.db2.gz YZQBPMHULCFCSY-VGMNWLOBSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C[NH2+][C@@H](C)C(=O)[O-] 1337834964 969735028 /nfs/dbraw/zinc/73/50/28/969735028.db2.gz YZQBPMHULCFCSY-CIUDSAMLSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+]CCC(=O)[O-] 1609636793 970429835 /nfs/dbraw/zinc/42/98/35/970429835.db2.gz CZPPPFZSWBECMK-SFYZADRCSA-N 0 0 185.223 0.394 20 30 ACEDRN C[C@@H](CCC#N)C[NH2+][C@@H](C)C(=O)[O-] 1609887771 970582537 /nfs/dbraw/zinc/58/25/37/970582537.db2.gz VLEJBDVYTPUAFC-YUMQZZPRSA-N 0 0 184.239 0.989 20 30 ACEDRN C[C@H]([NH2+]C[C@H](C)CCC#N)C(=O)[O-] 1609887770 970582686 /nfs/dbraw/zinc/58/26/86/970582686.db2.gz VLEJBDVYTPUAFC-SFYZADRCSA-N 0 0 184.239 0.989 20 30 ACEDRN C[C@@H](CC(=O)[O-])[NH2+]CCCC#N 1609888903 970588612 /nfs/dbraw/zinc/58/86/12/970588612.db2.gz UHQZFJVABMKOLE-ZETCQYMHSA-N 0 0 170.212 0.743 20 30 ACEDRN C[C@H](CC(=O)[O-])[NH2+]CCCC#N 1609888897 970588685 /nfs/dbraw/zinc/58/86/85/970588685.db2.gz UHQZFJVABMKOLE-SSDOTTSWSA-N 0 0 170.212 0.743 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)CC(=O)[O-] 1602671283 971233072 /nfs/dbraw/zinc/23/30/72/971233072.db2.gz BLBIUYQULPTTEJ-ZCFIWIBFSA-N 0 0 141.170 0.025 20 30 ACEDRN C#C[C@H](C)[N@H+](C)CC(=O)[O-] 1602671282 971233167 /nfs/dbraw/zinc/23/31/67/971233167.db2.gz BLBIUYQULPTTEJ-LURJTMIESA-N 0 0 141.170 0.025 20 30 ACEDRN C#CC[C@H]1CC[N@@H+](CCC(=O)[O-])C1 1602675425 971248836 /nfs/dbraw/zinc/24/88/36/971248836.db2.gz VKLUKBKAMJUQAD-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN C#CC[C@@H]1CC[N@@H+](CCC(=O)[O-])C1 1602675424 971248854 /nfs/dbraw/zinc/24/88/54/971248854.db2.gz VKLUKBKAMJUQAD-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN C#CC[C@H]1CC[N@@H+](CC(=O)[O-])C1 1602675448 971249574 /nfs/dbraw/zinc/24/95/74/971249574.db2.gz WABOLLYGKHPHFT-QMMMGPOBSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CC[C@@H]1CC[N@@H+](CC(=O)[O-])C1 1602675447 971249915 /nfs/dbraw/zinc/24/99/15/971249915.db2.gz WABOLLYGKHPHFT-MRVPVSSYSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CCOCC[N@H+]1CCC[C@@H]1C(=O)[O-] 1602702882 971332006 /nfs/dbraw/zinc/33/20/06/971332006.db2.gz VFBXUEHCSXTBFZ-SECBINFHSA-N 0 0 197.234 0.185 20 30 ACEDRN C=CCNC(=S)NC(=O)OCC 34463364 1169072872 /nfs/dbraw/zinc/07/28/72/1169072872.db2.gz MXJYTANPVIRDRS-UHFFFAOYSA-N 0 0 188.252 0.793 20 30 ACEDRN C#CCN(CCO)C(=O)OC(C)(C)C 38218712 1169079959 /nfs/dbraw/zinc/07/99/59/1169079959.db2.gz RXUWQDCWEGBAOU-UHFFFAOYSA-N 0 0 199.250 0.849 20 30 ACEDRN C=CCn1cnnc1SCC(N)=O 41338546 1169089814 /nfs/dbraw/zinc/08/98/14/1169089814.db2.gz XRQJOUAAHMKOBM-UHFFFAOYSA-N 0 0 198.251 0.042 20 30 ACEDRN O=C(NO)[C@H]1CCCCO1 50963761 1169093018 /nfs/dbraw/zinc/09/30/18/1169093018.db2.gz OXUIDSJAGIVIRV-RXMQYKEDSA-N 0 0 145.158 0.061 20 30 ACEDRN CC#CC[N@H+](CC(=O)[O-])C1CCC1 1602735049 971415537 /nfs/dbraw/zinc/41/55/37/971415537.db2.gz LWJMQTNRDPJZRH-UHFFFAOYSA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CCC[NH2+]C1CC(C(=O)[O-])C1 1602735037 971415805 /nfs/dbraw/zinc/41/58/05/971415805.db2.gz KIHJYCSDLJAONL-UHFFFAOYSA-N 0 0 181.235 0.853 20 30 ACEDRN C=CCCC(=O)N1CCC(O)CC1 54400391 1169093800 /nfs/dbraw/zinc/09/38/00/1169093800.db2.gz CWMWTDFJKZHEFB-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C[C@H](C#N)CNCc1cn(C)nn1 54861228 1169094390 /nfs/dbraw/zinc/09/43/90/1169094390.db2.gz FPCCZMCCOKBREB-SSDOTTSWSA-N 0 0 179.227 0.064 20 30 ACEDRN CC#CC[N@H+](C)[C@H](C(=O)[O-])C1CC1 1602735208 971417773 /nfs/dbraw/zinc/41/77/73/971417773.db2.gz VOIURXWYGFVGKW-VIFPVBQESA-N 0 0 181.235 0.805 20 30 ACEDRN CC#CC[N@H+](C)[C@@H](C(=O)[O-])C1CC1 1602735207 971417787 /nfs/dbraw/zinc/41/77/87/971417787.db2.gz VOIURXWYGFVGKW-SECBINFHSA-N 0 0 181.235 0.805 20 30 ACEDRN CC#CC[N@@H+]1[C@@H](C)CC[C@H]1C(=O)[O-] 1602735263 971418117 /nfs/dbraw/zinc/41/81/17/971418117.db2.gz WVXUCDRQENIQTP-IUCAKERBSA-N 0 0 181.235 0.947 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H]1CCOC1 61147053 1169098590 /nfs/dbraw/zinc/09/85/90/1169098590.db2.gz MYEHSOCZJNOACA-IUCAKERBSA-N 0 0 196.250 0.689 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H]1CCOC1 61147055 1169099530 /nfs/dbraw/zinc/09/95/30/1169099530.db2.gz MYEHSOCZJNOACA-BDAKNGLRSA-N 0 0 196.250 0.689 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H]1CCOC1 61147056 1169100443 /nfs/dbraw/zinc/10/04/43/1169100443.db2.gz MYEHSOCZJNOACA-RKDXNWHRSA-N 0 0 196.250 0.689 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H]1CCOC1 61147054 1169100621 /nfs/dbraw/zinc/10/06/21/1169100621.db2.gz MYEHSOCZJNOACA-DTWKUNHWSA-N 0 0 196.250 0.689 20 30 ACEDRN C=C(Cl)Cn1cnc(C#N)n1 60060519 1169100676 /nfs/dbraw/zinc/10/06/76/1169100676.db2.gz MCBKZYAIGPVXNI-UHFFFAOYSA-N 0 0 168.587 0.902 20 30 ACEDRN CN(CCC#N)C(=O)c1ccnn1C 60393611 1169100727 /nfs/dbraw/zinc/10/07/27/1169100727.db2.gz BNHAYJRJTMGFSB-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN COc1cc(C#N)ccc1C(N)=O 82116461 1169106260 /nfs/dbraw/zinc/10/62/60/1169106260.db2.gz VIABSEWXSMMUNS-UHFFFAOYSA-N 0 0 176.175 0.666 20 30 ACEDRN C[C@H](NC(=O)CC#N)c1cnn(C)c1 82275132 1169109175 /nfs/dbraw/zinc/10/91/75/1169109175.db2.gz IBRQUIVRZPQRIP-ZETCQYMHSA-N 0 0 192.222 0.511 20 30 ACEDRN C#CC(=O)NCc1ccccn1 82266245 1169109421 /nfs/dbraw/zinc/10/94/21/1169109421.db2.gz PWVQIUSHFGMABF-UHFFFAOYSA-N 0 0 160.176 0.331 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1cnn(C)c1 82275133 1169109498 /nfs/dbraw/zinc/10/94/98/1169109498.db2.gz IBRQUIVRZPQRIP-SSDOTTSWSA-N 0 0 192.222 0.511 20 30 ACEDRN C#CC(=O)NCc1c(C)nn(C)c1C 82266320 1169110052 /nfs/dbraw/zinc/11/00/52/1169110052.db2.gz ZOZUHPFZJFGALI-UHFFFAOYSA-N 0 0 191.234 0.286 20 30 ACEDRN C#CC(=O)NCCCCn1ccnc1 82266319 1169110105 /nfs/dbraw/zinc/11/01/05/1169110105.db2.gz ZDOFUXLRCSKKQG-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN Cc1cncc(C(=O)NO)c1 83892158 1169116383 /nfs/dbraw/zinc/11/63/83/1169116383.db2.gz UMMYEGJMKBXPQW-UHFFFAOYSA-N 0 0 152.153 0.509 20 30 ACEDRN COc1ncc(C)nc1C#N 84237106 1169117540 /nfs/dbraw/zinc/11/75/40/1169117540.db2.gz JYOCOKIUBFEEPF-UHFFFAOYSA-N 0 0 149.153 0.665 20 30 ACEDRN CC(C)[C@H](CO)NC(=O)C(C)(C)C#N 86125836 1169121725 /nfs/dbraw/zinc/12/17/25/1169121725.db2.gz PTQNRLAYGBHERL-QMMMGPOBSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CCNCC(=O)Nc1cccnc1 86156668 1169121892 /nfs/dbraw/zinc/12/18/92/1169121892.db2.gz IDGDTRRFFSQDRR-UHFFFAOYSA-N 0 0 189.218 0.243 20 30 ACEDRN C=CC[NH2+][C@@H](C)[C@@H](C)C(=O)[O-] 86296816 1169121911 /nfs/dbraw/zinc/12/19/11/1169121911.db2.gz FVSYHIVDQAZLKJ-RQJHMYQMSA-N 0 0 157.213 0.871 20 30 ACEDRN C=CC[N@@H+](CCCCO)CC(=O)[O-] 86138396 1169122104 /nfs/dbraw/zinc/12/21/04/1169122104.db2.gz NSVSYDPHJOTFKE-UHFFFAOYSA-N 0 0 187.239 0.332 20 30 ACEDRN CC(C)[C@H](CO)NC(=O)[C@@H](C)C#N 86125853 1169122741 /nfs/dbraw/zinc/12/27/41/1169122741.db2.gz XJKHNHKVILVFJA-YUMQZZPRSA-N 0 0 184.239 0.279 20 30 ACEDRN CC(C)[C@H](CO)NC(=O)[C@H](C)C#N 86125860 1169122770 /nfs/dbraw/zinc/12/27/70/1169122770.db2.gz XJKHNHKVILVFJA-SFYZADRCSA-N 0 0 184.239 0.279 20 30 ACEDRN C=CC[N@@H+](CC(=O)[O-])C[C@@H]1CCOC1 86138390 1169122835 /nfs/dbraw/zinc/12/28/35/1169122835.db2.gz FRKDYEDCIWLJNK-VIFPVBQESA-N 0 0 199.250 0.596 20 30 ACEDRN C#CCNCC(=O)Nc1ccncc1 86156685 1169122938 /nfs/dbraw/zinc/12/29/38/1169122938.db2.gz HXOQSNWBGJFRPK-UHFFFAOYSA-N 0 0 189.218 0.243 20 30 ACEDRN C=CC[N@@H+](CC(=O)[O-])C[C@H]1CCOC1 86138391 1169123190 /nfs/dbraw/zinc/12/31/90/1169123190.db2.gz FRKDYEDCIWLJNK-SECBINFHSA-N 0 0 199.250 0.596 20 30 ACEDRN N#Cc1nccn1Cc1cccnc1N 87342756 1169124515 /nfs/dbraw/zinc/12/45/15/1169124515.db2.gz DBNMVCYBWLDRRK-UHFFFAOYSA-N 0 0 199.217 0.780 20 30 ACEDRN COCn1ccnc1C#N 87343109 1169124555 /nfs/dbraw/zinc/12/45/55/1169124555.db2.gz LQJFAYCCMPAKJN-UHFFFAOYSA-N 0 0 137.142 0.359 20 30 ACEDRN Cc1ncoc1C(=O)N[C@@H](C)C#N 93295116 1169125473 /nfs/dbraw/zinc/12/54/73/1169125473.db2.gz PDGKLYAQAZCSCO-YFKPBYRVSA-N 0 0 179.179 0.625 20 30 ACEDRN N#Cc1cc(CO)c(O)cc1CO 91692980 1169126294 /nfs/dbraw/zinc/12/62/94/1169126294.db2.gz PLQIYJPAUVNINJ-UHFFFAOYSA-N 0 0 179.175 0.248 20 30 ACEDRN CC(C)(C)[C@@H](O)C(=O)NCC#N 306445174 673916577 /nfs/dbraw/zinc/91/65/77/673916577.db2.gz PYNFOLGPDHMDKV-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](O)CNN=Cc1ccn(C)c1 811654356 673913911 /nfs/dbraw/zinc/91/39/11/673913911.db2.gz WGLLROADOGESOP-JTQLQIEISA-N 0 0 195.266 0.720 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ccn(C)c1 811654357 673913936 /nfs/dbraw/zinc/91/39/36/673913936.db2.gz WGLLROADOGESOP-SNVBAGLBSA-N 0 0 195.266 0.720 20 30 ACEDRN CSc1cc(C(=O)NO)ccn1 307380318 673919335 /nfs/dbraw/zinc/91/93/35/673919335.db2.gz ZVEPZOJCSFDFEK-UHFFFAOYSA-N 0 0 184.220 0.923 20 30 ACEDRN CC[C@H](O)CNN=Cc1nc[nH]c1C 811655954 673914061 /nfs/dbraw/zinc/91/40/61/673914061.db2.gz YTCFIUDFXCFBHU-QMMMGPOBSA-N 0 0 196.254 0.413 20 30 ACEDRN CC[C@@H](O)CNN=Cc1nc[nH]c1C 811655949 673914091 /nfs/dbraw/zinc/91/40/91/673914091.db2.gz YTCFIUDFXCFBHU-MRVPVSSYSA-N 0 0 196.254 0.413 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@@H](OC)C1 233996754 673914112 /nfs/dbraw/zinc/91/41/12/673914112.db2.gz JRRLTDRSOSCJNV-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC1(C#N)CN(C(=O)C(F)F)C1 306891065 673914704 /nfs/dbraw/zinc/91/47/04/673914704.db2.gz ZSSWXVRXMBDPGE-UHFFFAOYSA-N 0 0 174.150 0.624 20 30 ACEDRN COCCN(CC#N)CCOC1CC1 711745810 673915595 /nfs/dbraw/zinc/91/55/95/673915595.db2.gz MAGQWZOGXFTCJZ-UHFFFAOYSA-N 0 0 198.266 0.637 20 30 ACEDRN Cc1cnn(CCC(=O)NO)c1 306928070 673915674 /nfs/dbraw/zinc/91/56/74/673915674.db2.gz WQRBIQDVXHGSIT-UHFFFAOYSA-N 0 0 169.184 0.087 20 30 ACEDRN CN(C)c1cc(C(=O)NO)ccn1 306324800 673915855 /nfs/dbraw/zinc/91/58/55/673915855.db2.gz LGXSXZMCWCOHHV-UHFFFAOYSA-N 0 0 181.195 0.267 20 30 ACEDRN CC#CCNC(=O)C(=O)C(C)(C)C 306330524 673916345 /nfs/dbraw/zinc/91/63/45/673916345.db2.gz POAOFUDSQROOGJ-UHFFFAOYSA-N 0 0 181.235 0.741 20 30 ACEDRN CC(C)(C)[C@H](O)C(=O)NCC#N 306445175 673916445 /nfs/dbraw/zinc/91/64/45/673916445.db2.gz PYNFOLGPDHMDKV-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN N#CCc1cccc(C(=O)NO)c1 306443338 673916520 /nfs/dbraw/zinc/91/65/20/673916520.db2.gz MHFSSTQECZKNOS-UHFFFAOYSA-N 0 0 176.175 0.872 20 30 ACEDRN O=C(NO)c1ccn(CC(F)F)n1 306443803 673916598 /nfs/dbraw/zinc/91/65/98/673916598.db2.gz NMRLDOOYINYMBS-UHFFFAOYSA-N 0 0 191.137 0.267 20 30 ACEDRN CCc1ncsc1C(=O)NO 306481434 673917070 /nfs/dbraw/zinc/91/70/70/673917070.db2.gz GALWKNFRHAVMEG-UHFFFAOYSA-N 0 0 172.209 0.825 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CCC=CO1 307203757 673918101 /nfs/dbraw/zinc/91/81/01/673918101.db2.gz DHSIIQMLNALIPW-IUCAKERBSA-N 0 0 194.234 0.955 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CCC=CO1 307203767 673918127 /nfs/dbraw/zinc/91/81/27/673918127.db2.gz DHSIIQMLNALIPW-RKDXNWHRSA-N 0 0 194.234 0.955 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CCC=CO1 307203747 673918131 /nfs/dbraw/zinc/91/81/31/673918131.db2.gz DHSIIQMLNALIPW-DTWKUNHWSA-N 0 0 194.234 0.955 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CCC=CO1 307203737 673918167 /nfs/dbraw/zinc/91/81/67/673918167.db2.gz DHSIIQMLNALIPW-BDAKNGLRSA-N 0 0 194.234 0.955 20 30 ACEDRN CC(C)c1nn(C)cc1C(=O)NO 307301257 673918586 /nfs/dbraw/zinc/91/85/86/673918586.db2.gz XMQQCHFRHPRXBJ-UHFFFAOYSA-N 0 0 183.211 0.663 20 30 ACEDRN N#CCCNC(=O)NC1CC=CC1 307281387 673918748 /nfs/dbraw/zinc/91/87/48/673918748.db2.gz GBHRDOWOJHKDGB-UHFFFAOYSA-N 0 0 179.223 0.918 20 30 ACEDRN C#CC(=O)N1CCOC[C@@H]1C1CC1 307283508 673918763 /nfs/dbraw/zinc/91/87/63/673918763.db2.gz IJCMVVADBFIQGN-SECBINFHSA-N 0 0 179.219 0.257 20 30 ACEDRN C#CCN(C)C(=O)C1=CCOCC1 307335863 673918971 /nfs/dbraw/zinc/91/89/71/673918971.db2.gz RWGZXVLAUMWGCP-UHFFFAOYSA-N 0 0 179.219 0.425 20 30 ACEDRN CN(CC#N)Cn1cc[nH]c1=S 307387437 673919115 /nfs/dbraw/zinc/91/91/15/673919115.db2.gz CRZQXDXMAALXGJ-UHFFFAOYSA-N 0 0 182.252 0.959 20 30 ACEDRN CON=C(N)Cc1nc(C)cs1 307389899 673919368 /nfs/dbraw/zinc/91/93/68/673919368.db2.gz ADZIWZJIWIGBMK-UHFFFAOYSA-N 0 0 185.252 0.913 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1ccncn1 307383971 673919405 /nfs/dbraw/zinc/91/94/05/673919405.db2.gz FLNJYKLWSGEKIX-MRVPVSSYSA-N 0 0 189.218 0.618 20 30 ACEDRN NC(=NO[C@@H]1CCOC1)C(F)(F)F 307417184 673919836 /nfs/dbraw/zinc/91/98/36/673919836.db2.gz KONDCRSXCVAMPF-SCSAIBSYSA-N 0 0 198.144 0.626 20 30 ACEDRN CC[C@@H]1CC[C@H](C(=O)NO)O1 307419657 673919859 /nfs/dbraw/zinc/91/98/59/673919859.db2.gz LSPIGUMOBZPLDB-PHDIDXHHSA-N 0 0 159.185 0.449 20 30 ACEDRN CC(C)C1(O)CN(C(=O)CC#N)C1 307414523 673919868 /nfs/dbraw/zinc/91/98/68/673919868.db2.gz JGFGAJOOTZWECY-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN NC(=NO[C@H]1CCOC1)C(F)(F)F 307417178 673919887 /nfs/dbraw/zinc/91/98/87/673919887.db2.gz KONDCRSXCVAMPF-BYPYZUCNSA-N 0 0 198.144 0.626 20 30 ACEDRN N#C[C@H]1COCCN1C(=O)C(F)F 307419418 673919897 /nfs/dbraw/zinc/91/98/97/673919897.db2.gz KTVHNMHWTFESMC-YFKPBYRVSA-N 0 0 190.149 0.002 20 30 ACEDRN CC[C@@H]1CC[C@@H](C(=O)NO)O1 307419658 673919900 /nfs/dbraw/zinc/91/99/00/673919900.db2.gz LSPIGUMOBZPLDB-RITPCOANSA-N 0 0 159.185 0.449 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H]1CCOC1 307706474 673921142 /nfs/dbraw/zinc/92/11/42/673921142.db2.gz XJNSOUKAYRLJIN-BQBZGAKWSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CC(=O)N1CCC[C@H](COC)C1 307706571 673921152 /nfs/dbraw/zinc/92/11/52/673921152.db2.gz ZXZPRDOQQHTKSA-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C(C)=O)CC1 307710807 673921246 /nfs/dbraw/zinc/92/12/46/673921246.db2.gz RCUPHVDANZHSSX-SSDOTTSWSA-N 0 0 179.219 0.494 20 30 ACEDRN C#CC[NH2+][C@H](C#C)[C@@H]1CCCO1 307709705 673921258 /nfs/dbraw/zinc/92/12/58/673921258.db2.gz NFMSPTIHEBSGCQ-ZJUUUORDSA-N 0 0 163.220 0.390 20 30 ACEDRN C#CCOC(=O)c1ocnc1C 307705830 673921264 /nfs/dbraw/zinc/92/12/64/673921264.db2.gz ZARQVNQTGJMXMQ-UHFFFAOYSA-N 0 0 165.148 0.773 20 30 ACEDRN CC#CC(=O)N1CCC[C@H](CO)CC1 307707100 673921300 /nfs/dbraw/zinc/92/13/00/673921300.db2.gz GSYNSBZXHWVPQY-JTQLQIEISA-N 0 0 195.262 0.631 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCOC1 307706479 673921363 /nfs/dbraw/zinc/92/13/63/673921363.db2.gz XJNSOUKAYRLJIN-RQJHMYQMSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CC(=O)N(C)C[C@@H](C)OC 307706436 673921464 /nfs/dbraw/zinc/92/14/64/673921464.db2.gz XHAXPLNKSSSIMX-SSDOTTSWSA-N 0 0 155.197 0.113 20 30 ACEDRN C#CC(=O)N(C)C[C@H](C)OC 307706437 673921487 /nfs/dbraw/zinc/92/14/87/673921487.db2.gz XHAXPLNKSSSIMX-ZETCQYMHSA-N 0 0 155.197 0.113 20 30 ACEDRN C=CCNC(=O)c1nonc1C 74703176 673921494 /nfs/dbraw/zinc/92/14/94/673921494.db2.gz LFDXKTGOMRGZRA-UHFFFAOYSA-N 0 0 167.168 0.294 20 30 ACEDRN N#CC1(CNC(=O)C(F)F)CC1 307705362 673921551 /nfs/dbraw/zinc/92/15/51/673921551.db2.gz YJBXDIJZARLEQK-UHFFFAOYSA-N 0 0 174.150 0.671 20 30 ACEDRN C=CCOC(=O)C1(O)CCC1 307704788 673921652 /nfs/dbraw/zinc/92/16/52/673921652.db2.gz UECLLMUBVKYSKQ-UHFFFAOYSA-N 0 0 156.181 0.631 20 30 ACEDRN C#CC(=O)N[C@H](C)CCOC 307730327 673921868 /nfs/dbraw/zinc/92/18/68/673921868.db2.gz KHTYJKATGRZRHS-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C=CCNC(=O)NOC(C)C 307731717 673921886 /nfs/dbraw/zinc/92/18/86/673921886.db2.gz NOIAZCFIDXNOKO-UHFFFAOYSA-N 0 0 158.201 0.812 20 30 ACEDRN C#CCN(C)S(=O)(=O)CCC=C 308155490 673926950 /nfs/dbraw/zinc/92/69/50/673926950.db2.gz OQBILRDDSHUOAC-UHFFFAOYSA-N 0 0 187.264 0.457 20 30 ACEDRN CC(C)(C)n1cnc(C(=O)NO)n1 307727603 673922171 /nfs/dbraw/zinc/92/21/71/673922171.db2.gz DKSNGGLOKUPNDN-UHFFFAOYSA-N 0 0 184.199 0.152 20 30 ACEDRN C#CCC(C)(C)C(=O)OCCCO 308154600 673926679 /nfs/dbraw/zinc/92/66/79/673926679.db2.gz QNZQEKXRHFAQDM-UHFFFAOYSA-N 0 0 184.235 0.962 20 30 ACEDRN CONC(=O)NCCCC#N 307731551 673922383 /nfs/dbraw/zinc/92/23/83/673922383.db2.gz NJSQUZALXWAUBA-UHFFFAOYSA-N 0 0 157.173 0.151 20 30 ACEDRN C#CCN(C(=O)OC)C1CC1 307730393 673922562 /nfs/dbraw/zinc/92/25/62/673922562.db2.gz KMYHECVRHXUVAJ-UHFFFAOYSA-N 0 0 153.181 0.850 20 30 ACEDRN C#CCNC(=O)[C@H](C)OCC 307733270 673922587 /nfs/dbraw/zinc/92/25/87/673922587.db2.gz RMFMYUKAPCNEMC-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN CC#CCOc1cccc[n+]1[O-] 307724333 673922637 /nfs/dbraw/zinc/92/26/37/673922637.db2.gz XZEHDBGVKRVYQI-UHFFFAOYSA-N 0 0 163.176 0.722 20 30 ACEDRN C#CC(=O)NC[C@H](C)COC 307732966 673922743 /nfs/dbraw/zinc/92/27/43/673922743.db2.gz QVWQMXIBRKTFRX-ZETCQYMHSA-N 0 0 155.197 0.018 20 30 ACEDRN COC[C@H](C)[C@@H](C)C(=O)NO 307729936 673922749 /nfs/dbraw/zinc/92/27/49/673922749.db2.gz JTJNTGHRFZRHTO-NTSWFWBYSA-N 0 0 161.201 0.410 20 30 ACEDRN C=C(C)CNC(=S)N(C)OC 307734038 673923020 /nfs/dbraw/zinc/92/30/20/673923020.db2.gz UJHHNUUEWCPOPP-UHFFFAOYSA-N 0 0 174.269 0.930 20 30 ACEDRN CCCc1cc(C(=O)NO)[nH]n1 307734115 673923025 /nfs/dbraw/zinc/92/30/25/673923025.db2.gz ONCANTPVMZEOKJ-UHFFFAOYSA-N 0 0 169.184 0.481 20 30 ACEDRN CC#CCOC(=O)c1cnsn1 307723485 673923065 /nfs/dbraw/zinc/92/30/65/673923065.db2.gz VDHNOKLSHLUGST-UHFFFAOYSA-N 0 0 182.204 0.718 20 30 ACEDRN COC[C@@H](C)[C@H](C)C(=O)NO 307729941 673923079 /nfs/dbraw/zinc/92/30/79/673923079.db2.gz JTJNTGHRFZRHTO-RITPCOANSA-N 0 0 161.201 0.410 20 30 ACEDRN C#CC(=O)NC[C@@H](C)COC 307732961 673923094 /nfs/dbraw/zinc/92/30/94/673923094.db2.gz QVWQMXIBRKTFRX-SSDOTTSWSA-N 0 0 155.197 0.018 20 30 ACEDRN C#CCNC(=O)C1(CC)COC1 306571536 673923958 /nfs/dbraw/zinc/92/39/58/673923958.db2.gz ODCOZPMBUZNGKM-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN CC#CC(=O)N(C)[C@H]1CCSC1 306591802 673923982 /nfs/dbraw/zinc/92/39/82/673923982.db2.gz QJWROLNNZURTNI-QMMMGPOBSA-N 0 0 183.276 0.974 20 30 ACEDRN C#CC(=O)N1CCC(=C)CC1 307188641 673924761 /nfs/dbraw/zinc/92/47/61/673924761.db2.gz XKWKSOHIAPQXSO-UHFFFAOYSA-N 0 0 149.193 0.798 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H](C)O 308011354 673924769 /nfs/dbraw/zinc/92/47/69/673924769.db2.gz MTOHMLHSDPNJKI-HTQZYQBOSA-N 0 0 169.224 0.285 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C1CC1 307267085 673924817 /nfs/dbraw/zinc/92/48/17/673924817.db2.gz DLEUPWGKTPWJAL-ZETCQYMHSA-N 0 0 166.224 0.717 20 30 ACEDRN C#CCNC(=S)N[C@@H](C)C1CC1 307228854 673924885 /nfs/dbraw/zinc/92/48/85/673924885.db2.gz YSXOPDVPZOHCEI-ZETCQYMHSA-N 0 0 182.292 0.882 20 30 ACEDRN C#CCCN1CC[S@@](=O)CC1(C)C 307215077 673925090 /nfs/dbraw/zinc/92/50/90/673925090.db2.gz KWNNHYGYTHFMJA-CYBMUJFWSA-N 0 0 199.319 0.853 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](C)COC 308089535 673925169 /nfs/dbraw/zinc/92/51/69/673925169.db2.gz RXBSHGFKQNJJOT-RQJHMYQMSA-N 0 0 174.196 0.111 20 30 ACEDRN CC#CCOC(=O)[C@H]1CO[C@@H](C)C1 307206570 673925256 /nfs/dbraw/zinc/92/52/56/673925256.db2.gz LDHOKEHGNZCPCI-DTWKUNHWSA-N 0 0 182.219 0.978 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](C)COC 308089534 673925288 /nfs/dbraw/zinc/92/52/88/673925288.db2.gz RXBSHGFKQNJJOT-RNFRBKRXSA-N 0 0 174.196 0.111 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H](C)O 308011360 673925339 /nfs/dbraw/zinc/92/53/39/673925339.db2.gz MTOHMLHSDPNJKI-SFYZADRCSA-N 0 0 169.224 0.285 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](C)COC 308089532 673925374 /nfs/dbraw/zinc/92/53/74/673925374.db2.gz RXBSHGFKQNJJOT-BQBZGAKWSA-N 0 0 174.196 0.111 20 30 ACEDRN C=CCCOCC(=O)OCC#N 308117370 673925380 /nfs/dbraw/zinc/92/53/80/673925380.db2.gz NBRVDKZIECCXRM-UHFFFAOYSA-N 0 0 169.180 0.646 20 30 ACEDRN CC[C@H](O)CNN=C[C@@H]1C[C@H]1C 308017067 673925437 /nfs/dbraw/zinc/92/54/37/673925437.db2.gz QZPCBEUXDNBUCK-VGMNWLOBSA-N 0 0 170.256 0.989 20 30 ACEDRN C#CCONC(=O)c1cnn(C)c1C 307153810 673925488 /nfs/dbraw/zinc/92/54/88/673925488.db2.gz KHVFSQMFDNYFRT-UHFFFAOYSA-N 0 0 193.206 0.023 20 30 ACEDRN N#CCOC(=O)Cc1cc[nH]n1 308090497 673925491 /nfs/dbraw/zinc/92/54/91/673925491.db2.gz SMUDOOKULTWPGG-UHFFFAOYSA-N 0 0 165.152 0.019 20 30 ACEDRN C[C@@H](CO)NN=Cc1cncs1 308010826 673925507 /nfs/dbraw/zinc/92/55/07/673925507.db2.gz FYSJUJLJSPQVQO-LURJTMIESA-N 0 0 185.252 0.447 20 30 ACEDRN COC(=O)c1ncn(CCCC#N)n1 112492551 1169145853 /nfs/dbraw/zinc/14/58/53/1169145853.db2.gz QUJQCDWSESPMLO-UHFFFAOYSA-N 0 0 194.194 0.368 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](C)COC 308089533 673925542 /nfs/dbraw/zinc/92/55/42/673925542.db2.gz RXBSHGFKQNJJOT-NKWVEPMBSA-N 0 0 174.196 0.111 20 30 ACEDRN C#CC(C)(C)NC(=O)C[C@H]1CCOC1 307287278 673925805 /nfs/dbraw/zinc/92/58/05/673925805.db2.gz UHUVJUXWVDYFOR-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCOC(=O)c1cnsn1 308090102 673925883 /nfs/dbraw/zinc/92/58/83/673925883.db2.gz SJVWFXTWFYFVMX-UHFFFAOYSA-N 0 0 182.204 0.718 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)C1CCCC1 307129425 673925978 /nfs/dbraw/zinc/92/59/78/673925978.db2.gz JUMGQIWVGHENCN-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN CON=C(C)c1cc(CO)on1 308012227 673925985 /nfs/dbraw/zinc/92/59/85/673925985.db2.gz NFSNFIRBFRHGBU-UHFFFAOYSA-N 0 0 170.168 0.537 20 30 ACEDRN C#CCNC(=O)N1CCCOCC1 307212258 673926001 /nfs/dbraw/zinc/92/60/01/673926001.db2.gz VHGSXBLFJPSCEU-UHFFFAOYSA-N 0 0 182.223 0.052 20 30 ACEDRN C#CC(=O)Nc1ccc(F)cn1 307261547 673926014 /nfs/dbraw/zinc/92/60/14/673926014.db2.gz PRRQQWDWKUXFPI-UHFFFAOYSA-N 0 0 164.139 0.792 20 30 ACEDRN C#CCNC(=O)NOCC1CC1 308089496 673926030 /nfs/dbraw/zinc/92/60/30/673926030.db2.gz RWFNALCEEJHVSB-UHFFFAOYSA-N 0 0 168.196 0.260 20 30 ACEDRN C#CCOCCC(=O)OCCF 308093105 673926034 /nfs/dbraw/zinc/92/60/34/673926034.db2.gz VPOAKFRZKOOQOJ-UHFFFAOYSA-N 0 0 174.171 0.539 20 30 ACEDRN C#CCNC(=O)CNc1ccccn1 307106526 673926045 /nfs/dbraw/zinc/92/60/45/673926045.db2.gz YOIWYUHSIJDXML-UHFFFAOYSA-N 0 0 189.218 0.243 20 30 ACEDRN C1CN(N=C2CCOC2)CCO1 308119139 673926103 /nfs/dbraw/zinc/92/61/03/673926103.db2.gz OBDPCHCPUBXDGA-UHFFFAOYSA-N 0 0 170.212 0.095 20 30 ACEDRN CC[C@H](O)CNN=C[C@H]1C[C@@H]1C 308017069 673926118 /nfs/dbraw/zinc/92/61/18/673926118.db2.gz QZPCBEUXDNBUCK-YIZRAAEISA-N 0 0 170.256 0.989 20 30 ACEDRN CC(C)(C)C(=O)C(=O)NCCC#N 308143336 673926492 /nfs/dbraw/zinc/92/64/92/673926492.db2.gz KASBLRSCZGQDAC-UHFFFAOYSA-N 0 0 182.223 0.631 20 30 ACEDRN C#CCNC(=S)NCCOCC 308143529 673926555 /nfs/dbraw/zinc/92/65/55/673926555.db2.gz IQBBKIZYMJIIKI-UHFFFAOYSA-N 0 0 186.280 0.120 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCOC 308096896 673926821 /nfs/dbraw/zinc/92/68/21/673926821.db2.gz ZPLPSKLQIKRKAB-ZETCQYMHSA-N 0 0 174.196 0.113 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCOC 308096895 673926834 /nfs/dbraw/zinc/92/68/34/673926834.db2.gz ZPLPSKLQIKRKAB-SSDOTTSWSA-N 0 0 174.196 0.113 20 30 ACEDRN CS(=O)(=O)CCNN=CC1CC1 308142620 673927096 /nfs/dbraw/zinc/92/70/96/673927096.db2.gz ICWKLPWQHAIWPF-UHFFFAOYSA-N 0 0 190.268 0.016 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NOCC 308174674 673927240 /nfs/dbraw/zinc/92/72/40/673927240.db2.gz YTZIBNUXHYFBGL-ZETCQYMHSA-N 0 0 170.212 0.649 20 30 ACEDRN C#CCOC(=O)CC[C@@H](C)OC 308176375 673927306 /nfs/dbraw/zinc/92/73/06/673927306.db2.gz ZMNDVGYLJZCSIF-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN CO[C@@H](C)CC(=O)N(C)CC#N 308163726 673927413 /nfs/dbraw/zinc/92/74/13/673927413.db2.gz SXXDAPLAADPIIY-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN C#CCONC(=O)c1nn(C)cc1C 723447353 673927478 /nfs/dbraw/zinc/92/74/78/673927478.db2.gz JKHFLJQSILXSPC-UHFFFAOYSA-N 0 0 193.206 0.023 20 30 ACEDRN Cc1cc(C#N)nc(N(C)CCO)c1 891398573 673927518 /nfs/dbraw/zinc/92/75/18/673927518.db2.gz DBNCYJXBVQKXCQ-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN N#Cc1c[nH]c(C(=O)OCCO)c1 308198001 673927602 /nfs/dbraw/zinc/92/76/02/673927602.db2.gz VEDPPVQCTKZKFX-UHFFFAOYSA-N 0 0 180.163 0.035 20 30 ACEDRN CCOCCON=C1CCOC1 308175483 673927619 /nfs/dbraw/zinc/92/76/19/673927619.db2.gz ZDXFUTJKPDJRAD-UHFFFAOYSA-N 0 0 173.212 0.816 20 30 ACEDRN C#CCNC(=O)[C@H](OC)C1CC1 308175474 673927676 /nfs/dbraw/zinc/92/76/76/673927676.db2.gz ZDRUPXRZTNNAKZ-MRVPVSSYSA-N 0 0 167.208 0.161 20 30 ACEDRN N#Cc1ccc(NCCO)c(CO)c1 891400541 673927778 /nfs/dbraw/zinc/92/77/78/673927778.db2.gz BNYTTZUJMWWBNT-UHFFFAOYSA-N 0 0 192.218 0.455 20 30 ACEDRN C=CCN(C)Cn1ccsc1=O 308175461 673927791 /nfs/dbraw/zinc/92/77/91/673927791.db2.gz ZDLVILNKOVMQSU-UHFFFAOYSA-N 0 0 184.264 0.985 20 30 ACEDRN C=CCCOC(=O)CS(C)(=O)=O 308174281 673927884 /nfs/dbraw/zinc/92/78/84/673927884.db2.gz YJEHLUXETTUNEV-UHFFFAOYSA-N 0 0 192.236 0.150 20 30 ACEDRN C#CC(=O)N1CC(OCC(F)F)C1 308186781 673928254 /nfs/dbraw/zinc/92/82/54/673928254.db2.gz JVKBXBXMPWZQKY-UHFFFAOYSA-N 0 0 189.161 0.112 20 30 ACEDRN C=CCOC(=O)CCc1nnc[nH]1 308219238 673928802 /nfs/dbraw/zinc/92/88/02/673928802.db2.gz BOLQHSMPUCXKIA-UHFFFAOYSA-N 0 0 181.195 0.467 20 30 ACEDRN COC[C@@H](C)[C@H](C)C(=O)OCC#N 308261481 673929126 /nfs/dbraw/zinc/92/91/26/673929126.db2.gz MUZGSEIPNCFJCZ-SFYZADRCSA-N 0 0 185.223 0.972 20 30 ACEDRN COC[C@@H](C)[C@@H](C)C(=O)OCC#N 308261477 673929135 /nfs/dbraw/zinc/92/91/35/673929135.db2.gz MUZGSEIPNCFJCZ-HTQZYQBOSA-N 0 0 185.223 0.972 20 30 ACEDRN COC[C@H](C)[C@@H](C)C(=O)OCC#N 308261479 673929198 /nfs/dbraw/zinc/92/91/98/673929198.db2.gz MUZGSEIPNCFJCZ-JGVFFNPUSA-N 0 0 185.223 0.972 20 30 ACEDRN C#CCSCCNC(=O)N1CCC1 308354108 673929227 /nfs/dbraw/zinc/92/92/27/673929227.db2.gz ABFDCRSHIIBGOQ-UHFFFAOYSA-N 0 0 198.291 0.768 20 30 ACEDRN COC[C@H](C)[C@H](C)C(=O)OCC#N 308261483 673929244 /nfs/dbraw/zinc/92/92/44/673929244.db2.gz MUZGSEIPNCFJCZ-YUMQZZPRSA-N 0 0 185.223 0.972 20 30 ACEDRN C#CCCS(=O)(=O)N(C)[C@H](C)C#C 308260948 673929320 /nfs/dbraw/zinc/92/93/20/673929320.db2.gz NKPMXRVZQCEWMV-SECBINFHSA-N 0 0 199.275 0.293 20 30 ACEDRN Cc1ccc(C=NOCC(N)=O)cc1 308261328 673929359 /nfs/dbraw/zinc/92/93/59/673929359.db2.gz FETAYSIZUMKREC-UHFFFAOYSA-N 0 0 192.218 0.831 20 30 ACEDRN COC(CN(CC#N)C1CC1)OC 308261037 673929440 /nfs/dbraw/zinc/92/94/40/673929440.db2.gz MOHUHLABQNHKNH-UHFFFAOYSA-N 0 0 184.239 0.593 20 30 ACEDRN COCCC1(C(=O)OCC#N)CC1 308262136 673929445 /nfs/dbraw/zinc/92/94/45/673929445.db2.gz NDRGDANYEKDHTH-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C#CCCS(=O)(=O)N(C)[C@@H](C)C#C 308260950 673929449 /nfs/dbraw/zinc/92/94/49/673929449.db2.gz NKPMXRVZQCEWMV-VIFPVBQESA-N 0 0 199.275 0.293 20 30 ACEDRN C[C@@H]1CC(=NOCC(N)=O)CCO1 308260892 673929456 /nfs/dbraw/zinc/92/94/56/673929456.db2.gz NIBLFXLKPFBOAX-ZCFIWIBFSA-N 0 0 186.211 0.043 20 30 ACEDRN C[C@H]1CC(=NOCC(N)=O)CCO1 308260891 673929481 /nfs/dbraw/zinc/92/94/81/673929481.db2.gz NIBLFXLKPFBOAX-LURJTMIESA-N 0 0 186.211 0.043 20 30 ACEDRN C1COC[C@H](NN=C2CCOC2)C1 308273918 673929702 /nfs/dbraw/zinc/92/97/02/673929702.db2.gz UOMGDXKWRQZCRJ-MRVPVSSYSA-N 0 0 184.239 0.531 20 30 ACEDRN Cc1nonc1CN[C@H](C)CC#N 308276638 673929794 /nfs/dbraw/zinc/92/97/94/673929794.db2.gz VJXUTDFVMDLMGR-ZCFIWIBFSA-N 0 0 180.211 0.770 20 30 ACEDRN Cc1nonc1CN[C@@H](C)CC#N 308276636 673929857 /nfs/dbraw/zinc/92/98/57/673929857.db2.gz VJXUTDFVMDLMGR-LURJTMIESA-N 0 0 180.211 0.770 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 308335318 673930375 /nfs/dbraw/zinc/93/03/75/673930375.db2.gz NSODPSWKWPHROX-RNFRBKRXSA-N 0 0 185.179 0.771 20 30 ACEDRN COCCOC(=O)C1(C#N)CCC1 308363841 673930531 /nfs/dbraw/zinc/93/05/31/673930531.db2.gz NDUBXQZANRZELN-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C=CCN1CC[C@@H](N(C)OC)C1=O 308363786 673930541 /nfs/dbraw/zinc/93/05/41/673930541.db2.gz NBHNCWXZCOXUFU-MRVPVSSYSA-N 0 0 184.239 0.267 20 30 ACEDRN N#Cc1cncn(C/C=C\Cl)c1=O 308369267 673930589 /nfs/dbraw/zinc/93/05/89/673930589.db2.gz JRLQZIYJJXMYFL-UPHRSURJSA-N 0 0 195.609 0.867 20 30 ACEDRN C#CC(=O)N[C@H](C)CC(C)(C)OC 308434216 673930880 /nfs/dbraw/zinc/93/08/80/673930880.db2.gz VFAFYIOGFPEBRH-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN CON=CC(=O)NCc1ccc[nH]1 308436732 673930911 /nfs/dbraw/zinc/93/09/11/673930911.db2.gz WZFPVLRZAYOGKJ-UHFFFAOYSA-N 0 0 181.195 0.263 20 30 ACEDRN C#CCCCOC(=O)c1cn[nH]n1 308423315 673930916 /nfs/dbraw/zinc/93/09/16/673930916.db2.gz UTHZLEURKSHGSQ-UHFFFAOYSA-N 0 0 179.179 0.375 20 30 ACEDRN C#CCN(CC)[C@H](C)C(=O)OCC 308435868 673930958 /nfs/dbraw/zinc/93/09/58/673930958.db2.gz WHYJNBAXMCDKQT-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCCCC(=O)N1CCC(O)CC1 113466099 1169151503 /nfs/dbraw/zinc/15/15/03/1169151503.db2.gz XNBBHBZZXTWXOR-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCCCC(=O)NOCC#C 308469827 673931181 /nfs/dbraw/zinc/93/11/81/673931181.db2.gz KBIFLHQKVQNAKO-UHFFFAOYSA-N 0 0 179.219 0.861 20 30 ACEDRN C=CCOC(=O)C1(C(=O)NC)CC1 308472095 673931205 /nfs/dbraw/zinc/93/12/05/673931205.db2.gz KWAPEECMZZWOFB-UHFFFAOYSA-N 0 0 183.207 0.242 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC(C)(C)O 308474628 673931281 /nfs/dbraw/zinc/93/12/81/673931281.db2.gz LNAPRDHDLFGPIU-QMMMGPOBSA-N 0 0 183.251 0.675 20 30 ACEDRN CCc1cc(C(=O)OCC#N)n[nH]1 308477395 673931330 /nfs/dbraw/zinc/93/13/30/673931330.db2.gz MHNOATCPMQIUDO-UHFFFAOYSA-N 0 0 179.179 0.652 20 30 ACEDRN CCN(CCOC)C(=O)C=NOC 308473684 673931524 /nfs/dbraw/zinc/93/15/24/673931524.db2.gz LIAGXKQNLHVNBO-UHFFFAOYSA-N 0 0 188.227 0.114 20 30 ACEDRN C#CCN(C)Cc1cccc(=O)[nH]1 933397066 673931576 /nfs/dbraw/zinc/93/15/76/673931576.db2.gz XCIONOBFXCAOJA-UHFFFAOYSA-N 0 0 176.219 0.852 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ccc[nH]1 308498776 673932026 /nfs/dbraw/zinc/93/20/26/673932026.db2.gz VPYFINLTOJCHAA-SECBINFHSA-N 0 0 181.239 0.709 20 30 ACEDRN CCN(CC#N)C(=O)C[C@@H](C)OC 308484971 673932092 /nfs/dbraw/zinc/93/20/92/673932092.db2.gz OSNYYMNVRSYLMJ-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C#CCNC(=O)NCC[C@@H](O)C1CC1 891572003 673932294 /nfs/dbraw/zinc/93/22/94/673932294.db2.gz LANCEURXDBSFKL-SECBINFHSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCCC[NH2+][C@](C)(COC)C(=O)[O-] 328479740 971479335 /nfs/dbraw/zinc/47/93/35/971479335.db2.gz KAUSGVGXPXNYAK-SNVBAGLBSA-N 0 0 199.250 0.479 20 30 ACEDRN C#CCNC(=O)NC/C=C\Cl 891572026 673932471 /nfs/dbraw/zinc/93/24/71/673932471.db2.gz LPQMZHDUXZDUSD-ARJAWSKDSA-N 0 0 172.615 0.671 20 30 ACEDRN C#CCNC(=O)NCC[C@H](O)C1CC1 891572004 673932576 /nfs/dbraw/zinc/93/25/76/673932576.db2.gz LANCEURXDBSFKL-VIFPVBQESA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCCC[NH2+][C@@](C)(COC)C(=O)[O-] 328479739 971479580 /nfs/dbraw/zinc/47/95/80/971479580.db2.gz KAUSGVGXPXNYAK-JTQLQIEISA-N 0 0 199.250 0.479 20 30 ACEDRN C#CCNC(=O)NC/C=C/Cl 891572027 673932801 /nfs/dbraw/zinc/93/28/01/673932801.db2.gz LPQMZHDUXZDUSD-ONEGZZNKSA-N 0 0 172.615 0.671 20 30 ACEDRN CC[C@H](CC#N)NCc1cnn(C)n1 308542890 673933015 /nfs/dbraw/zinc/93/30/15/673933015.db2.gz LNCABQIBTOXBMQ-MRVPVSSYSA-N 0 0 193.254 0.597 20 30 ACEDRN C#CCC[C@@H](O)CNc1ncccn1 308502199 673933054 /nfs/dbraw/zinc/93/30/54/673933054.db2.gz ALQUJHKRBZKMCQ-SECBINFHSA-N 0 0 191.234 0.663 20 30 ACEDRN C#CCSCC(=O)Nc1ccon1 891691282 673933237 /nfs/dbraw/zinc/93/32/37/673933237.db2.gz JXESINSGFPBRNV-UHFFFAOYSA-N 0 0 196.231 0.980 20 30 ACEDRN C#CCCCCC(=O)NC[C@@H](C)O 222840848 673933574 /nfs/dbraw/zinc/93/35/74/673933574.db2.gz PCKIUYIHBAFSEV-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCOC(=O)c1ccc([N+](=O)[O-])o1 197237685 673933738 /nfs/dbraw/zinc/93/37/38/673933738.db2.gz CCAHVTPPMLBQQT-UHFFFAOYSA-N 0 0 195.130 0.978 20 30 ACEDRN CCCNN=Cc1cnnn1CC 841619088 673933747 /nfs/dbraw/zinc/93/37/47/673933747.db2.gz JQUHYROHJPRFBY-UHFFFAOYSA-N 0 0 181.243 0.632 20 30 ACEDRN C#CCC[NH2+][C@@](CC)(COC)C(=O)[O-] 328489004 971481682 /nfs/dbraw/zinc/48/16/82/971481682.db2.gz NCYLOEMJSUVLCR-JTQLQIEISA-N 0 0 199.250 0.479 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CC[C@H]1OC 724226461 673934805 /nfs/dbraw/zinc/93/48/05/673934805.db2.gz ZSWFWBZEWDBBBO-HRDYMLBCSA-N 0 0 199.250 0.735 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CC[C@@H]1OC 724226459 673934865 /nfs/dbraw/zinc/93/48/65/673934865.db2.gz ZSWFWBZEWDBBBO-HLTSFMKQSA-N 0 0 199.250 0.735 20 30 ACEDRN C#CCC[NH2+][C@](CC)(COC)C(=O)[O-] 328489005 971481870 /nfs/dbraw/zinc/48/18/70/971481870.db2.gz NCYLOEMJSUVLCR-SNVBAGLBSA-N 0 0 199.250 0.479 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CC[C@@H]1OC 724226464 673935322 /nfs/dbraw/zinc/93/53/22/673935322.db2.gz ZSWFWBZEWDBBBO-VGMNWLOBSA-N 0 0 199.250 0.735 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CC[C@H]1OC 724226462 673935326 /nfs/dbraw/zinc/93/53/26/673935326.db2.gz ZSWFWBZEWDBBBO-IWSPIJDZSA-N 0 0 199.250 0.735 20 30 ACEDRN C#CCN(CC(=O)OCC)C(C)C 49572889 673936592 /nfs/dbraw/zinc/93/65/92/673936592.db2.gz LLGZMIWZEQSZPK-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN CC1(C)CC(C(=O)NCC#CCO)C1 717531549 673937258 /nfs/dbraw/zinc/93/72/58/673937258.db2.gz QTGZZGGDYKLILH-UHFFFAOYSA-N 0 0 195.262 0.535 20 30 ACEDRN C=CCC[NH2+][C@@](C)(COC)C(=O)[O-] 328503644 971485059 /nfs/dbraw/zinc/48/50/59/971485059.db2.gz WLZTWYRBEMBQPY-VIFPVBQESA-N 0 0 187.239 0.642 20 30 ACEDRN C=CCC[NH2+][C@](C)(COC)C(=O)[O-] 328503642 971485182 /nfs/dbraw/zinc/48/51/82/971485182.db2.gz WLZTWYRBEMBQPY-SECBINFHSA-N 0 0 187.239 0.642 20 30 ACEDRN CO[C@@H]1CCOC[C@H]1NCCC#N 724882813 673938514 /nfs/dbraw/zinc/93/85/14/673938514.db2.gz PATMGXHQMPJKBL-RKDXNWHRSA-N 0 0 184.239 0.294 20 30 ACEDRN Cc1ccc(C=NNC2CC2)nn1 841633822 673938747 /nfs/dbraw/zinc/93/87/47/673938747.db2.gz ZWLSDPKLNAPHIZ-UHFFFAOYSA-N 0 0 176.223 0.871 20 30 ACEDRN O=C(NO)c1cnc2nccnc2c1 782171818 673939049 /nfs/dbraw/zinc/93/90/49/673939049.db2.gz OPJDENZAKUVORF-UHFFFAOYSA-N 0 0 190.162 0.144 20 30 ACEDRN C#CCC[N@@H+]1C[C@@H](CO)OC(C)(C)C1 158719267 673939096 /nfs/dbraw/zinc/93/90/96/673939096.db2.gz LDMQHRUTAOXLLT-JTQLQIEISA-N 0 0 197.278 0.481 20 30 ACEDRN C=C(Cl)CNC(=O)c1nnc[nH]1 158884845 673939227 /nfs/dbraw/zinc/93/92/27/673939227.db2.gz OEBYTHYIUOJQDM-UHFFFAOYSA-N 0 0 186.602 0.287 20 30 ACEDRN O=C(CN1CCc2ccccc21)NO 782172218 673939298 /nfs/dbraw/zinc/93/92/98/673939298.db2.gz XUESJLZKANGOKT-UHFFFAOYSA-N 0 0 192.218 0.555 20 30 ACEDRN CC(C)Oc1cc(C(=O)NO)ccn1 782172222 673939355 /nfs/dbraw/zinc/93/93/55/673939355.db2.gz YBHQTKGEKNJCMG-UHFFFAOYSA-N 0 0 196.206 0.988 20 30 ACEDRN O=C(Cc1ccc2c(c1)COC2)NO 782173668 673939429 /nfs/dbraw/zinc/93/94/29/673939429.db2.gz XYRMTEILDRIUHX-UHFFFAOYSA-N 0 0 193.202 0.765 20 30 ACEDRN CC(C)Oc1cccc(C(=O)NO)n1 782173208 673939480 /nfs/dbraw/zinc/93/94/80/673939480.db2.gz LAXPLLNORNSJDJ-UHFFFAOYSA-N 0 0 196.206 0.988 20 30 ACEDRN Cn1ncc2cc(C(=O)NO)cnc21 782171706 673939496 /nfs/dbraw/zinc/93/94/96/673939496.db2.gz LPPGUCWNXRMYIJ-UHFFFAOYSA-N 0 0 192.178 0.087 20 30 ACEDRN C#CCC[N@@H+]1C[C@H](CO)OC(C)(C)C1 158719148 673939504 /nfs/dbraw/zinc/93/95/04/673939504.db2.gz LDMQHRUTAOXLLT-SNVBAGLBSA-N 0 0 197.278 0.481 20 30 ACEDRN C=CCOc1cccnc1C(=O)NO 782171804 673939513 /nfs/dbraw/zinc/93/95/13/673939513.db2.gz OGSJVMYSVGLQRF-UHFFFAOYSA-N 0 0 194.190 0.765 20 30 ACEDRN Cn1cnc2cc(C(=O)NO)ccc21 782173390 673939533 /nfs/dbraw/zinc/93/95/33/673939533.db2.gz RGYKJXIIULSDPW-UHFFFAOYSA-N 0 0 191.190 0.692 20 30 ACEDRN Cn1nnc2cc(C(=O)NO)ccc21 782171936 673939572 /nfs/dbraw/zinc/93/95/72/673939572.db2.gz HTWBSMFSGQUZPF-UHFFFAOYSA-N 0 0 192.178 0.087 20 30 ACEDRN CON=CC(=O)NC[C@H](C)SC 307980212 673943928 /nfs/dbraw/zinc/94/39/28/673943928.db2.gz OIPXIHDJQULOQI-LURJTMIESA-N 0 0 190.268 0.486 20 30 ACEDRN C=C[C@H](C)NC(=S)NCCOC 307988018 673943716 /nfs/dbraw/zinc/94/37/16/673943716.db2.gz RYLATGZLDILIOM-ZETCQYMHSA-N 0 0 188.296 0.671 20 30 ACEDRN N#CCN1CCC[C@@H](F)C1 261331894 673942214 /nfs/dbraw/zinc/94/22/14/673942214.db2.gz VQMAEPNNNZBXCS-SSDOTTSWSA-N 0 0 142.177 0.944 20 30 ACEDRN N#CCCNC[C@H](O)C(F)(F)F 236522507 673942271 /nfs/dbraw/zinc/94/22/71/673942271.db2.gz QTMHIRGBDXYEIB-YFKPBYRVSA-N 0 0 182.145 0.413 20 30 ACEDRN CCN(C(=O)NCC#CCO)C1CC1 923787058 673942280 /nfs/dbraw/zinc/94/22/80/673942280.db2.gz TXJSOSZTEJAATF-UHFFFAOYSA-N 0 0 196.250 0.176 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)C1CC1 167045722 673942742 /nfs/dbraw/zinc/94/27/42/673942742.db2.gz QDLQXPGFFSXODA-LURJTMIESA-N 0 0 173.237 0.090 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN[C@H](C)CO 307866472 673942829 /nfs/dbraw/zinc/94/28/29/673942829.db2.gz JMMXJTOTHTXAEY-XLPZGREQSA-N 0 0 156.229 0.599 20 30 ACEDRN CCCC=NOCC(N)=O 307784475 673943082 /nfs/dbraw/zinc/94/30/82/673943082.db2.gz MGDCRVUSEIJKQF-UHFFFAOYSA-N 0 0 144.174 0.274 20 30 ACEDRN CCCNN=Cc1cnccn1 307984835 673943830 /nfs/dbraw/zinc/94/38/30/673943830.db2.gz QSIJPYJEEAORGM-UHFFFAOYSA-N 0 0 164.212 0.810 20 30 ACEDRN C#CCN(C)C(=O)COC(F)F 307977155 673943874 /nfs/dbraw/zinc/94/38/74/673943874.db2.gz MEOVENVLZJPOTB-UHFFFAOYSA-N 0 0 177.150 0.317 20 30 ACEDRN C#CCCOC(=O)/C=C\COC 307990249 673943970 /nfs/dbraw/zinc/94/39/70/673943970.db2.gz SQJMPEQOIRXOES-WAYWQWQTSA-N 0 0 168.192 0.756 20 30 ACEDRN C#CCOCCNC(=O)CCC 307999868 673944012 /nfs/dbraw/zinc/94/40/12/673944012.db2.gz YSIXHJVWWDTNRA-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#CCCOC(=O)/C=C/COC 307990247 673944029 /nfs/dbraw/zinc/94/40/29/673944029.db2.gz SQJMPEQOIRXOES-AATRIKPKSA-N 0 0 168.192 0.756 20 30 ACEDRN C=CCCOCC(=O)N(C)OC 307989811 673944053 /nfs/dbraw/zinc/94/40/53/673944053.db2.gz SPCIKDVZFLFTFJ-UHFFFAOYSA-N 0 0 173.212 0.599 20 30 ACEDRN CCCC=NNCCS(C)(=O)=O 307978376 673944055 /nfs/dbraw/zinc/94/40/55/673944055.db2.gz NBSMFCZKPPVGJR-UHFFFAOYSA-N 0 0 192.284 0.407 20 30 ACEDRN C=CCN(C(C)C)S(=O)(=O)NC 307997041 673944068 /nfs/dbraw/zinc/94/40/68/673944068.db2.gz WVOCFGJNLGQBLE-UHFFFAOYSA-N 0 0 192.284 0.347 20 30 ACEDRN CC(C)CNN=Cc1cn(C)cn1 308142058 673944516 /nfs/dbraw/zinc/94/45/16/673944516.db2.gz JHWIIDRBAPWCHW-UHFFFAOYSA-N 0 0 180.255 1.000 20 30 ACEDRN C#CC(=O)N[C@@H](C)CC(C)(C)OC 308434219 673944786 /nfs/dbraw/zinc/94/47/86/673944786.db2.gz VFAFYIOGFPEBRH-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN NC(=O)CON=C1CC(C(F)F)C1 308415583 673944820 /nfs/dbraw/zinc/94/48/20/673944820.db2.gz QOFDNBKELVNOCB-UHFFFAOYSA-N 0 0 192.165 0.519 20 30 ACEDRN C#CC(=O)N(CCOC)CC(F)F 308415729 673944840 /nfs/dbraw/zinc/94/48/40/673944840.db2.gz NCKBRDZLDLDZKW-UHFFFAOYSA-N 0 0 191.177 0.360 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](CC)CO 308423264 673944910 /nfs/dbraw/zinc/94/49/10/673944910.db2.gz PNVRDYFCSPZMIU-BDAKNGLRSA-N 0 0 183.251 0.485 20 30 ACEDRN C#CCCOC(=O)C1=COCCO1 308406059 673945113 /nfs/dbraw/zinc/94/51/13/673945113.db2.gz LUGSYSNIIFTZCC-UHFFFAOYSA-N 0 0 182.175 0.441 20 30 ACEDRN COCC#CCOC(=O)[C@H]1C[C@H]1C 308406690 673945172 /nfs/dbraw/zinc/94/51/72/673945172.db2.gz JXXFXZAGIPYOOG-BDAKNGLRSA-N 0 0 182.219 0.835 20 30 ACEDRN OCC1(CON=C2CCC2)COC1 308405671 673945203 /nfs/dbraw/zinc/94/52/03/673945203.db2.gz LMVCOHNPNGXUMK-UHFFFAOYSA-N 0 0 185.223 0.552 20 30 ACEDRN CC(C)N(C[C@H](O)CC#N)C1COC1 930593666 673945748 /nfs/dbraw/zinc/94/57/48/673945748.db2.gz BNHBLKQDGCSJDW-SNVBAGLBSA-N 0 0 198.266 0.370 20 30 ACEDRN CC(C)OC(=O)CNC(=O)[C@H](C)C#N 312273719 673946045 /nfs/dbraw/zinc/94/60/45/673946045.db2.gz MIMFKASVZMMHIB-SSDOTTSWSA-N 0 0 198.222 0.214 20 30 ACEDRN CC(C)OC(=O)CNC(=O)[C@@H](C)C#N 312273720 673945999 /nfs/dbraw/zinc/94/59/99/673945999.db2.gz MIMFKASVZMMHIB-ZETCQYMHSA-N 0 0 198.222 0.214 20 30 ACEDRN C=C(CC)CNC(=O)NCC#CCO 923768618 673946116 /nfs/dbraw/zinc/94/61/16/673946116.db2.gz OCMJEBROEZKSQT-UHFFFAOYSA-N 0 0 196.250 0.248 20 30 ACEDRN CC(=O)NC1CCC(NCC#N)CC1 1026435411 673946579 /nfs/dbraw/zinc/94/65/79/673946579.db2.gz PMVGXFNOEVSQBY-UHFFFAOYSA-N 0 0 195.266 0.547 20 30 ACEDRN C[C@@H](O)CN(C)N=Cc1cccn1C 841656494 673946963 /nfs/dbraw/zinc/94/69/63/673946963.db2.gz VELZYHPYKZOXGD-SECBINFHSA-N 0 0 195.266 0.672 20 30 ACEDRN C=CC1(OC(=O)c2cnnn2C)CC1 893359498 673947257 /nfs/dbraw/zinc/94/72/57/673947257.db2.gz ZOWLNCDTWAJBPJ-UHFFFAOYSA-N 0 0 193.206 0.691 20 30 ACEDRN C=CC1(OC(=O)c2ncn(C)n2)CC1 893359449 673947259 /nfs/dbraw/zinc/94/72/59/673947259.db2.gz YOUKUVSCQJMIQG-UHFFFAOYSA-N 0 0 193.206 0.691 20 30 ACEDRN C[C@H](O)CN(C)N=Cc1cccn1C 841656495 673947539 /nfs/dbraw/zinc/94/75/39/673947539.db2.gz VELZYHPYKZOXGD-VIFPVBQESA-N 0 0 195.266 0.672 20 30 ACEDRN C=CC1(OC(=O)c2cnn(C)n2)CC1 893359302 673947663 /nfs/dbraw/zinc/94/76/63/673947663.db2.gz VYELRMKOESDYHD-UHFFFAOYSA-N 0 0 193.206 0.691 20 30 ACEDRN C=CC1(OC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 893359401 673947670 /nfs/dbraw/zinc/94/76/70/673947670.db2.gz XLSAXGWSSMAUHZ-RNFRBKRXSA-N 0 0 197.190 0.913 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CC12CC2 335083204 673948799 /nfs/dbraw/zinc/94/87/99/673948799.db2.gz HDMVYYZSMXEPGS-RNFRBKRXSA-N 0 0 164.208 0.815 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CC12CC2 335083202 673948890 /nfs/dbraw/zinc/94/88/90/673948890.db2.gz HDMVYYZSMXEPGS-BQBZGAKWSA-N 0 0 164.208 0.815 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)c1ncc[nH]1 125180333 1169169062 /nfs/dbraw/zinc/16/90/62/1169169062.db2.gz WKIOINUBTYGOEG-RQJHMYQMSA-N 0 0 192.222 0.747 20 30 ACEDRN C=C(Cl)CNC(C)=O 124628671 1169169093 /nfs/dbraw/zinc/16/90/93/1169169093.db2.gz IUPWQOHMVKKMMU-UHFFFAOYSA-N 0 0 133.578 0.875 20 30 ACEDRN C#CCN(CC1CC1)C(=O)COC 125266103 1169169288 /nfs/dbraw/zinc/16/92/88/1169169288.db2.gz YFNPAJAKGUIYHB-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCN(C)C(=O)[C@@](C)(O)C(C)C 308167060 673949629 /nfs/dbraw/zinc/94/96/29/673949629.db2.gz YBVMNWJBKKFCGT-JTQLQIEISA-N 0 0 183.251 0.485 20 30 ACEDRN CNC(=O)Nc1ccc(C#N)cn1 125185507 1169169689 /nfs/dbraw/zinc/16/96/89/1169169689.db2.gz ZZSLENCTKIJANM-UHFFFAOYSA-N 0 0 176.179 0.705 20 30 ACEDRN CC(=O)NC[C@@H]1CCCN1CC#N 1027710353 673949778 /nfs/dbraw/zinc/94/97/78/673949778.db2.gz RCLPYDUIOQFQNF-VIFPVBQESA-N 0 0 181.239 0.110 20 30 ACEDRN CC(=O)NC[C@H]1CCCN1CC#N 1027710352 673949874 /nfs/dbraw/zinc/94/98/74/673949874.db2.gz RCLPYDUIOQFQNF-SECBINFHSA-N 0 0 181.239 0.110 20 30 ACEDRN CO[C@@H]1CCN(C(=O)NCCC#N)C1 336312459 673949882 /nfs/dbraw/zinc/94/98/82/673949882.db2.gz XSWQXKRYXGMEPQ-MRVPVSSYSA-N 0 0 197.238 0.330 20 30 ACEDRN N#CCCN1C(=O)N[C@H](C2CC2)C1=O 336490062 673950035 /nfs/dbraw/zinc/95/00/35/673950035.db2.gz ZPAJALBIQJHOTF-SSDOTTSWSA-N 0 0 193.206 0.230 20 30 ACEDRN C#CC(=O)NC[C@H]1CCCC[C@@H]1O 82993922 673950080 /nfs/dbraw/zinc/95/00/80/673950080.db2.gz YCJLKSJDXKQWHN-BDAKNGLRSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCCC[C@H]1O 82993924 673950141 /nfs/dbraw/zinc/95/01/41/673950141.db2.gz YCJLKSJDXKQWHN-DTWKUNHWSA-N 0 0 181.235 0.287 20 30 ACEDRN N#CCCN1C(=O)N[C@@H](C2CC2)C1=O 336490063 673950196 /nfs/dbraw/zinc/95/01/96/673950196.db2.gz ZPAJALBIQJHOTF-ZETCQYMHSA-N 0 0 193.206 0.230 20 30 ACEDRN CC1(C)C[C@@H]1NC(=O)NCCC#N 307684901 673950205 /nfs/dbraw/zinc/95/02/05/673950205.db2.gz WVDRNIUHVNROIZ-ZETCQYMHSA-N 0 0 181.239 0.998 20 30 ACEDRN OC[C@H]1CCCN1N=CC1CC1 841661888 673950271 /nfs/dbraw/zinc/95/02/71/673950271.db2.gz TVPIRIOYWVKBTO-SECBINFHSA-N 0 0 168.240 0.839 20 30 ACEDRN CC1C=C(N=NC2=[NH+]CCN2)CC1 841661894 673950287 /nfs/dbraw/zinc/95/02/87/673950287.db2.gz OWUBTBBGKFVSOA-UHFFFAOYSA-N 0 0 178.239 0.631 20 30 ACEDRN OC[C@@H]1CCCN1N=CC1CC1 841661898 673950397 /nfs/dbraw/zinc/95/03/97/673950397.db2.gz TVPIRIOYWVKBTO-VIFPVBQESA-N 0 0 168.240 0.839 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](C)c1ncc[nH]1 125180689 1169170552 /nfs/dbraw/zinc/17/05/52/1169170552.db2.gz WKIOINUBTYGOEG-RNFRBKRXSA-N 0 0 192.222 0.747 20 30 ACEDRN C#CCN(CC1CC1)C(=O)CCOC 125273087 1169170556 /nfs/dbraw/zinc/17/05/56/1169170556.db2.gz QORVZDVNUMRBAU-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCN(CC1CC1)C(=O)COCC 125274256 1169170738 /nfs/dbraw/zinc/17/07/38/1169170738.db2.gz MGSVJFCLTQKQES-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN CC(=O)N[C@@H]1CCC[C@H](NCC#N)C1 980830104 673950905 /nfs/dbraw/zinc/95/09/05/673950905.db2.gz UFWMKJZHMNLHKV-VHSXEESVSA-N 0 0 195.266 0.547 20 30 ACEDRN CC(=O)N[C@H]1CCC[C@H](NCC#N)C1 980830103 673950922 /nfs/dbraw/zinc/95/09/22/673950922.db2.gz UFWMKJZHMNLHKV-UWVGGRQHSA-N 0 0 195.266 0.547 20 30 ACEDRN N#CCN[C@@H]1CCN(C(=O)C2CC2)C1 260043156 673951044 /nfs/dbraw/zinc/95/10/44/673951044.db2.gz KWLOUJPSZZNOBH-SECBINFHSA-N 0 0 193.250 0.110 20 30 ACEDRN CC(=O)N[C@H]1CCC[C@@H](NCC#N)C1 980830105 673951048 /nfs/dbraw/zinc/95/10/48/673951048.db2.gz UFWMKJZHMNLHKV-ZJUUUORDSA-N 0 0 195.266 0.547 20 30 ACEDRN CC(C)C1(C(=O)OCC#N)COC1 924205597 673951069 /nfs/dbraw/zinc/95/10/69/673951069.db2.gz MHFWJSRXWKPUHF-UHFFFAOYSA-N 0 0 183.207 0.726 20 30 ACEDRN CC(=O)N[C@@H]1CCC[C@@H](NCC#N)C1 980830102 673951080 /nfs/dbraw/zinc/95/10/80/673951080.db2.gz UFWMKJZHMNLHKV-NXEZZACHSA-N 0 0 195.266 0.547 20 30 ACEDRN CC(=O)N1CC[C@@H](N(C)CC#N)C1 259992412 673951130 /nfs/dbraw/zinc/95/11/30/673951130.db2.gz IKVPWILDEGFXSH-SECBINFHSA-N 0 0 181.239 0.063 20 30 ACEDRN CC(=O)N1CC[C@H](N(C)CC#N)C1 259992414 673951134 /nfs/dbraw/zinc/95/11/34/673951134.db2.gz IKVPWILDEGFXSH-VIFPVBQESA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)c1ncc[nH]1 125180531 1169171371 /nfs/dbraw/zinc/17/13/71/1169171371.db2.gz WKIOINUBTYGOEG-NKWVEPMBSA-N 0 0 192.222 0.747 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](C)c1ncc[nH]1 125180051 1169171375 /nfs/dbraw/zinc/17/13/75/1169171375.db2.gz WKIOINUBTYGOEG-BQBZGAKWSA-N 0 0 192.222 0.747 20 30 ACEDRN CCc1cc(C(=O)NCCC#N)no1 260199751 673951364 /nfs/dbraw/zinc/95/13/64/673951364.db2.gz VHVZICAMIOXTKJ-UHFFFAOYSA-N 0 0 193.206 0.880 20 30 ACEDRN CCN1CC(=O)N(CCC#N)C1=O 261087172 673951654 /nfs/dbraw/zinc/95/16/54/673951654.db2.gz UGUUTOTUADAZAQ-UHFFFAOYSA-N 0 0 181.195 0.184 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1ncc[nH]1 125179364 1169171942 /nfs/dbraw/zinc/17/19/42/1169171942.db2.gz WYCDZEBOOOJANX-ZCFIWIBFSA-N 0 0 178.195 0.501 20 30 ACEDRN COc1cc(NCCC#N)ncn1 261153387 673951772 /nfs/dbraw/zinc/95/17/72/673951772.db2.gz SRVJNJGTQYZTIF-UHFFFAOYSA-N 0 0 178.195 0.811 20 30 ACEDRN Cc1nn(C)cc1CNC(=O)CC#N 125814477 1169172644 /nfs/dbraw/zinc/17/26/44/1169172644.db2.gz PMNAFGXPSPBXCZ-UHFFFAOYSA-N 0 0 192.222 0.258 20 30 ACEDRN CCC#CCOC(=O)CNC(=O)OC 893838327 673952826 /nfs/dbraw/zinc/95/28/26/673952826.db2.gz JFUSZYFQDDCANH-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN CCC#CCOC(=O)COCC 893835280 673952889 /nfs/dbraw/zinc/95/28/89/673952889.db2.gz UEOIRXKDJWGTEA-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN CC#CC[NH2+][C@@](C)(COC)C(=O)[O-] 328559562 971501730 /nfs/dbraw/zinc/50/17/30/971501730.db2.gz DUBQFGDBGRMAGO-VIFPVBQESA-N 0 0 185.223 0.089 20 30 ACEDRN CC#CC[NH2+][C@](C)(COC)C(=O)[O-] 328559561 971501918 /nfs/dbraw/zinc/50/19/18/971501918.db2.gz DUBQFGDBGRMAGO-SECBINFHSA-N 0 0 185.223 0.089 20 30 ACEDRN CC#CC[N@@H+]1CC[C@H](CNC(C)=O)C1 1028359895 673953258 /nfs/dbraw/zinc/95/32/58/673953258.db2.gz WRYDGQCXXVIBDB-LLVKDONJSA-N 0 0 194.278 0.468 20 30 ACEDRN C#CCCN1CCO[C@H](C#N)C1 86655527 673953286 /nfs/dbraw/zinc/95/32/86/673953286.db2.gz DMWYPNBJCSCCLF-SECBINFHSA-N 0 0 164.208 0.234 20 30 ACEDRN CC#CC[N@@H+]1CC[C@@H](CNC(C)=O)C1 1028359896 673953367 /nfs/dbraw/zinc/95/33/67/673953367.db2.gz WRYDGQCXXVIBDB-NSHDSACASA-N 0 0 194.278 0.468 20 30 ACEDRN CC(=O)OC[C@@H](C)NCC1(C#N)CC1 894203907 673954260 /nfs/dbraw/zinc/95/42/60/673954260.db2.gz INLVRCRBUNPUGO-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(=O)OC[C@H](C)NCC1(C#N)CC1 894203908 673954316 /nfs/dbraw/zinc/95/43/16/673954316.db2.gz INLVRCRBUNPUGO-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCOCC(C)=NN1CCN(C)CC1 726418097 673954776 /nfs/dbraw/zinc/95/47/76/673954776.db2.gz QMTOWVQNWAWZKV-UHFFFAOYSA-N 0 0 199.298 0.646 20 30 ACEDRN C#CCCN1CCN(C)C(=O)C1(C)C 87289333 673955165 /nfs/dbraw/zinc/95/51/65/673955165.db2.gz KHFQMTGFCDCOMU-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN C[C@H](CC(=O)NO)C1CC1 307136462 673955269 /nfs/dbraw/zinc/95/52/69/673955269.db2.gz UTUWFUBQUODQRN-RXMQYKEDSA-N 0 0 143.186 0.928 20 30 ACEDRN Cc1ccn(C)c1C(=O)NCCC#N 334756408 673955426 /nfs/dbraw/zinc/95/54/26/673955426.db2.gz DVDNAKQGXZCKLE-UHFFFAOYSA-N 0 0 191.234 0.977 20 30 ACEDRN CC[C@@H]1C[C@H](C(=O)NO)CCO1 307197158 673955456 /nfs/dbraw/zinc/95/54/56/673955456.db2.gz VGRFQDMSWZCZQK-RNFRBKRXSA-N 0 0 173.212 0.697 20 30 ACEDRN O=C(NO)c1ccn(C(F)F)n1 307124338 673955520 /nfs/dbraw/zinc/95/55/20/673955520.db2.gz QUENEYHTSOAALM-UHFFFAOYSA-N 0 0 177.110 0.397 20 30 ACEDRN CC[C@H](C)OCC(=O)NO 307117319 673955548 /nfs/dbraw/zinc/95/55/48/673955548.db2.gz PHRADXARHLRMPA-YFKPBYRVSA-N 0 0 147.174 0.307 20 30 ACEDRN C[C@@H](CC(=O)NO)C1CC1 307136463 673955550 /nfs/dbraw/zinc/95/55/50/673955550.db2.gz UTUWFUBQUODQRN-YFKPBYRVSA-N 0 0 143.186 0.928 20 30 ACEDRN COc1nc(C)ccc1C(=O)NO 307124711 673955554 /nfs/dbraw/zinc/95/55/54/673955554.db2.gz ZAJKUPVEHOHRNL-UHFFFAOYSA-N 0 0 182.179 0.518 20 30 ACEDRN CC1=C(C(=O)NO)C(=O)OC1(C)C 307196847 673955558 /nfs/dbraw/zinc/95/55/58/673955558.db2.gz UQABUGSGJUMGPF-UHFFFAOYSA-N 0 0 185.179 0.144 20 30 ACEDRN Cc1nn(C)cc1C(=O)OCC#N 306794769 673955811 /nfs/dbraw/zinc/95/58/11/673955811.db2.gz UANQIYWBFRTUKV-UHFFFAOYSA-N 0 0 179.179 0.409 20 30 ACEDRN CCON=C1CCS(=O)CC1 307327461 673956145 /nfs/dbraw/zinc/95/61/45/673956145.db2.gz UWEROSPTMLREBK-UHFFFAOYSA-N 0 0 175.253 0.921 20 30 ACEDRN C#CCNC(=O)Nc1cnc(C)nc1 728689413 673958912 /nfs/dbraw/zinc/95/89/12/673958912.db2.gz CYWNYVVCIJFLTG-UHFFFAOYSA-N 0 0 190.206 0.540 20 30 ACEDRN Cn1ccnc1N=NC1CCOC1 308421409 673957840 /nfs/dbraw/zinc/95/78/40/673957840.db2.gz TVTVAVVAHRJZEP-UHFFFAOYSA-N 0 0 180.211 0.608 20 30 ACEDRN CC#CCCNC(=O)C(F)F 232452199 673958441 /nfs/dbraw/zinc/95/84/41/673958441.db2.gz RJAOGOCYTIMCDB-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN C#CCSCC(=O)NCC#CC 897254621 673958828 /nfs/dbraw/zinc/95/88/28/673958828.db2.gz TUSSPUGXFGXAOV-UHFFFAOYSA-N 0 0 181.260 0.492 20 30 ACEDRN CC#CCNC(=O)c1cc(CC)on1 897254137 673958835 /nfs/dbraw/zinc/95/88/35/673958835.db2.gz OCZSYVFJHWACQQ-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C#CCNc1nc(C)ns1 83648523 673963293 /nfs/dbraw/zinc/96/32/93/673963293.db2.gz TWAQXPCEDNXMAJ-UHFFFAOYSA-N 0 0 153.210 0.892 20 30 ACEDRN C#CCNC(=O)c1ccc(C#C)cn1 728857867 673959315 /nfs/dbraw/zinc/95/93/15/673959315.db2.gz ZNRPMKVZPDDYEE-UHFFFAOYSA-N 0 0 184.198 0.426 20 30 ACEDRN C#Cc1ccc(C(=O)N(C)OC)nc1 728858592 673959323 /nfs/dbraw/zinc/95/93/23/673959323.db2.gz UADGROQTEVWMGG-UHFFFAOYSA-N 0 0 190.202 0.696 20 30 ACEDRN C#Cc1ccc(C(=O)NOCC)nc1 728858024 673959443 /nfs/dbraw/zinc/95/94/43/673959443.db2.gz FUFVBLIXNKGIDY-UHFFFAOYSA-N 0 0 190.202 0.744 20 30 ACEDRN C#Cc1ccc(C(=O)N2CCC2)cn1 728858443 673959537 /nfs/dbraw/zinc/95/95/37/673959537.db2.gz PKUSARMHAHLDEM-UHFFFAOYSA-N 0 0 186.214 0.909 20 30 ACEDRN C#Cc1ccc(C(=O)NOCC)cn1 728858544 673959543 /nfs/dbraw/zinc/95/95/43/673959543.db2.gz QUHHEPGZERHPMM-UHFFFAOYSA-N 0 0 190.202 0.744 20 30 ACEDRN C#Cc1ccc(C(=O)N2CCC2)nc1 728858696 673959557 /nfs/dbraw/zinc/95/95/57/673959557.db2.gz XZZIJGADDDHPJG-UHFFFAOYSA-N 0 0 186.214 0.909 20 30 ACEDRN C#CCC[NH2+][C@](C)(COC)C(=O)[O-] 328574813 971510079 /nfs/dbraw/zinc/51/00/79/971510079.db2.gz XHCGNNNWXAYJFP-SECBINFHSA-N 0 0 185.223 0.089 20 30 ACEDRN C=CCCOC(=O)[C@H]1CC(=O)N(C)C1 729188959 673960256 /nfs/dbraw/zinc/96/02/56/673960256.db2.gz XHHLEXJLBQSQOG-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C=CCCC(=O)NC[C@@H]1COCO1 861968773 673960384 /nfs/dbraw/zinc/96/03/84/673960384.db2.gz FWDOPALVJHHATM-MRVPVSSYSA-N 0 0 185.223 0.442 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)N1CCOCN1 928949864 673960401 /nfs/dbraw/zinc/96/04/01/673960401.db2.gz PFGOWZGWEPMVOD-JTQLQIEISA-N 0 0 198.266 0.910 20 30 ACEDRN C#CCCCOC(=O)CN(C)C(C)=O 729190513 673960413 /nfs/dbraw/zinc/96/04/13/673960413.db2.gz UJCRDWLNTCCLGZ-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN CC#CCCCC(=O)N1CCOCN1 928948922 673960417 /nfs/dbraw/zinc/96/04/17/673960417.db2.gz MFNWKRBGCPPNLX-UHFFFAOYSA-N 0 0 196.250 0.501 20 30 ACEDRN C=CCCC(=O)NC[C@H]1COCO1 861968780 673960437 /nfs/dbraw/zinc/96/04/37/673960437.db2.gz FWDOPALVJHHATM-QMMMGPOBSA-N 0 0 185.223 0.442 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CCOCN1 928950163 673960448 /nfs/dbraw/zinc/96/04/48/673960448.db2.gz UEJWGWQLZPBCDX-UHFFFAOYSA-N 0 0 197.238 0.247 20 30 ACEDRN C#CCC[NH2+][C@@](C)(COC)C(=O)[O-] 328574814 971510892 /nfs/dbraw/zinc/51/08/92/971510892.db2.gz XHCGNNNWXAYJFP-VIFPVBQESA-N 0 0 185.223 0.089 20 30 ACEDRN Cc1nc(CS)no1 202847615 673960476 /nfs/dbraw/zinc/96/04/76/673960476.db2.gz KYPCYORRJDUKOQ-UHFFFAOYSA-N 0 0 130.172 0.808 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCOC 378916722 673960531 /nfs/dbraw/zinc/96/05/31/673960531.db2.gz MZJQTYQSVZJHOO-SSDOTTSWSA-N 0 0 157.213 0.714 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CC(=O)N(C)C1 729190310 673960548 /nfs/dbraw/zinc/96/05/48/673960548.db2.gz OPWCTXBIWIXFFB-MRVPVSSYSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CCOC(=O)C(C)(C)NC(=O)OC 729186542 673960718 /nfs/dbraw/zinc/96/07/18/673960718.db2.gz ZXLBFKAZPXFZOH-UHFFFAOYSA-N 0 0 199.206 0.297 20 30 ACEDRN C#CCCOC(=O)[C@H]1CC(=O)N(C)C1 729190311 673960736 /nfs/dbraw/zinc/96/07/36/673960736.db2.gz OPWCTXBIWIXFFB-QMMMGPOBSA-N 0 0 195.218 0.031 20 30 ACEDRN C=C[C@](C)(CC)C(=O)N1CCOCN1 928949866 673960779 /nfs/dbraw/zinc/96/07/79/673960779.db2.gz PFGOWZGWEPMVOD-SNVBAGLBSA-N 0 0 198.266 0.910 20 30 ACEDRN C#CCCN1C(=O)[C@@H](C)[C@H](C)C1=O 86017081 673960836 /nfs/dbraw/zinc/96/08/36/673960836.db2.gz MMENLOIAURMKCO-YUMQZZPRSA-N 0 0 179.219 0.651 20 30 ACEDRN N#CCCNC(=O)c1ccc[nH]1 232685714 673961012 /nfs/dbraw/zinc/96/10/12/673961012.db2.gz FDHWGFYUNVKRNK-UHFFFAOYSA-N 0 0 163.180 0.658 20 30 ACEDRN N#CCCCC(=O)N1CCOCN1 928948454 673961019 /nfs/dbraw/zinc/96/10/19/673961019.db2.gz RUJHCLWJZUVMAG-UHFFFAOYSA-N 0 0 183.211 0.001 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CCOCN1 928948450 673960990 /nfs/dbraw/zinc/96/09/90/673960990.db2.gz RPSBIBOKBVZBRW-SECBINFHSA-N 0 0 197.238 0.247 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CCOCN1 928948451 673960994 /nfs/dbraw/zinc/96/09/94/673960994.db2.gz RPSBIBOKBVZBRW-VIFPVBQESA-N 0 0 197.238 0.247 20 30 ACEDRN C=CCCOC(=O)[C@@H]1CC(=O)N(C)C1 729188958 673961085 /nfs/dbraw/zinc/96/10/85/673961085.db2.gz XHHLEXJLBQSQOG-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN O=C1CN(N=Cc2ccco2)C(=O)N1 263591589 673961406 /nfs/dbraw/zinc/96/14/06/673961406.db2.gz NCGVWKPKKHWQJA-UHFFFAOYSA-N 0 0 193.162 0.165 20 30 ACEDRN CCC(C)=NNS(C)(=O)=O 263605927 673961540 /nfs/dbraw/zinc/96/15/40/673961540.db2.gz QIGMLFSRMLDKFT-UHFFFAOYSA-N 0 0 164.230 0.322 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CC[C@@H]1CO 889154642 673961578 /nfs/dbraw/zinc/96/15/78/673961578.db2.gz NGJSCGYGTLRYKJ-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CC[C@H]1CO 889154643 673961617 /nfs/dbraw/zinc/96/16/17/673961617.db2.gz NGJSCGYGTLRYKJ-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnns1 78746132 673962063 /nfs/dbraw/zinc/96/20/63/673962063.db2.gz PPYHMDHFWUOXRE-UHFFFAOYSA-N 0 0 195.247 0.680 20 30 ACEDRN C#CC(C)(C)NC(=O)c1csnn1 78746134 673962286 /nfs/dbraw/zinc/96/22/86/673962286.db2.gz FWOUNOHRFMRFFB-UHFFFAOYSA-N 0 0 195.247 0.680 20 30 ACEDRN N#CCCNCc1ccc(CO)o1 81574496 673962845 /nfs/dbraw/zinc/96/28/45/673962845.db2.gz YBLBOFSPJNSOIK-UHFFFAOYSA-N 0 0 180.207 0.775 20 30 ACEDRN C#CC(=O)NCC1(O)CCCCC1 83467767 673963335 /nfs/dbraw/zinc/96/33/35/673963335.db2.gz XYJNCNJVEIJBQP-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN C#CCNC(=O)CSC(C)C 83881516 673963400 /nfs/dbraw/zinc/96/34/00/673963400.db2.gz OQEYYGIBYCBINC-UHFFFAOYSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CC(=O)NCC1(O)CCC(C)CC1 83470235 673963439 /nfs/dbraw/zinc/96/34/39/673963439.db2.gz OLPKOABWDKDBNI-UHFFFAOYSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC(=O)NCC1(O)CCCCCC1 83470905 673963509 /nfs/dbraw/zinc/96/35/09/673963509.db2.gz YRAOJUNMQMSAJN-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#CCNC(=O)Cn1cc(Cl)cn1 84219476 673963581 /nfs/dbraw/zinc/96/35/81/673963581.db2.gz AHPMTTOYQXZTPD-UHFFFAOYSA-N 0 0 197.625 0.286 20 30 ACEDRN C#CCCN1C(=O)CC(C)(C)C1=O 83686457 673963586 /nfs/dbraw/zinc/96/35/86/673963586.db2.gz QTRJGUAZAIEIID-UHFFFAOYSA-N 0 0 179.219 0.795 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 906469659 673964698 /nfs/dbraw/zinc/96/46/98/673964698.db2.gz JFMFOWQQXWDGLB-CNUIFLNQSA-N 0 0 192.218 0.193 20 30 ACEDRN COC(=O)CC(=O)NC1(C#N)CCC1 906425618 673964906 /nfs/dbraw/zinc/96/49/06/673964906.db2.gz SGSBLHIGGPMOJN-UHFFFAOYSA-N 0 0 196.206 0.112 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 906469660 673964911 /nfs/dbraw/zinc/96/49/11/673964911.db2.gz JFMFOWQQXWDGLB-FTLITQJKSA-N 0 0 192.218 0.193 20 30 ACEDRN C#CCCN1CC(N(C)C(C)=O)C1 1042392969 673965065 /nfs/dbraw/zinc/96/50/65/673965065.db2.gz JDJCQOPBZHMFTP-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN C=CCN1CC(N(C)C(=O)C2CC2)C1 1042395067 673965107 /nfs/dbraw/zinc/96/51/07/673965107.db2.gz OIHKFXBFMHJZJX-UHFFFAOYSA-N 0 0 194.278 0.725 20 30 ACEDRN C#CCN1CC(N(C)C(=O)C2CC2)C1 1042395183 673965165 /nfs/dbraw/zinc/96/51/65/673965165.db2.gz UBUACCBJTUUZME-UHFFFAOYSA-N 0 0 192.262 0.172 20 30 ACEDRN C[C@H](C#N)CNCc1c[nH]cn1 54765363 673965812 /nfs/dbraw/zinc/96/58/12/673965812.db2.gz VUZYWUKLFUOFJD-SSDOTTSWSA-N 0 0 164.212 0.659 20 30 ACEDRN CC#CCN(C)C(=O)NCCCC#N 590936478 673966742 /nfs/dbraw/zinc/96/67/42/673966742.db2.gz QYVAGZRLRKKWKS-UHFFFAOYSA-N 0 0 193.250 0.955 20 30 ACEDRN C#C[C@@H](C)NCc1ncnn1CC 166672462 673967037 /nfs/dbraw/zinc/96/70/37/673967037.db2.gz VGKMCFHWVWAYDH-MRVPVSSYSA-N 0 0 178.239 0.409 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cccc(F)n1 166658968 673967120 /nfs/dbraw/zinc/96/71/20/673967120.db2.gz ZMZYFGPVSSSYEZ-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN C=CC[N@@H+](CC[C@@H](C)O)CC(=O)[O-] 133958266 1169188530 /nfs/dbraw/zinc/18/85/30/1169188530.db2.gz AXIPKGFIHHAWHF-MRVPVSSYSA-N 0 0 187.239 0.330 20 30 ACEDRN C#C[C@H](C)NCc1ncnn1CC 166672367 673967234 /nfs/dbraw/zinc/96/72/34/673967234.db2.gz VGKMCFHWVWAYDH-QMMMGPOBSA-N 0 0 178.239 0.409 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(F)nc1 166659418 673967283 /nfs/dbraw/zinc/96/72/83/673967283.db2.gz PETQSZXEXIDGIO-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN C=CC[N@@H+](CC[C@H](C)O)CC(=O)[O-] 133958074 1169188757 /nfs/dbraw/zinc/18/87/57/1169188757.db2.gz AXIPKGFIHHAWHF-QMMMGPOBSA-N 0 0 187.239 0.330 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ncccc1O 166862965 673967498 /nfs/dbraw/zinc/96/74/98/673967498.db2.gz QWDFJVJZDLOHMV-SSDOTTSWSA-N 0 0 190.202 0.539 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ncccc1O 166862850 673967529 /nfs/dbraw/zinc/96/75/29/673967529.db2.gz QWDFJVJZDLOHMV-ZETCQYMHSA-N 0 0 190.202 0.539 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cncc(O)c1 166861003 673967538 /nfs/dbraw/zinc/96/75/38/673967538.db2.gz OZTUCBPETJEHGG-SSDOTTSWSA-N 0 0 190.202 0.539 20 30 ACEDRN C#CC(=O)NOCC(C)C 135334660 1169189692 /nfs/dbraw/zinc/18/96/92/1169189692.db2.gz ODRQCKSZPZRQGF-UHFFFAOYSA-N 0 0 141.170 0.323 20 30 ACEDRN C=C(C)CNC(=O)c1cnsn1 167674219 673968716 /nfs/dbraw/zinc/96/87/16/673968716.db2.gz JTHTXNAELDINGD-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN C=CCCOCCNC(=O)C(F)F 226405182 673968835 /nfs/dbraw/zinc/96/88/35/673968835.db2.gz ZNTBXXDEPUOYRX-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN N#CCCNC(=O)C(F)(F)C(F)F 226406496 673968839 /nfs/dbraw/zinc/96/88/39/673968839.db2.gz AJUWNQGOCCTZCH-UHFFFAOYSA-N 0 0 198.119 0.917 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@@H](C(=O)NO)[C@@H]1C 226738827 673969484 /nfs/dbraw/zinc/96/94/84/673969484.db2.gz FIJNMDRIAVHVHL-UCROKIRRSA-N 0 0 173.212 0.551 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)C(CC)CC 227881114 673969851 /nfs/dbraw/zinc/96/98/51/673969851.db2.gz OQKWMHRTNWPHRD-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N(C)C[C@@H](C)C(=O)OC 227879270 673969889 /nfs/dbraw/zinc/96/98/89/673969889.db2.gz MRXXZTYLSDTXNM-MRVPVSSYSA-N 0 0 197.234 0.277 20 30 ACEDRN CC#CC(=O)NC[C@H](O)C(CC)CC 227881120 673969892 /nfs/dbraw/zinc/96/98/92/673969892.db2.gz OQKWMHRTNWPHRD-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N[C@H](C(=O)OC)C(C)C 227881056 673969898 /nfs/dbraw/zinc/96/98/98/673969898.db2.gz CVDANEJAXGHEHK-VIFPVBQESA-N 0 0 197.234 0.324 20 30 ACEDRN C#CCCN[C@@H](C(=O)OC)C1CC1 227770163 673969905 /nfs/dbraw/zinc/96/99/05/673969905.db2.gz BTAMWIUQHKFDQU-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CC(=O)N[C@@H](C(=O)OC)C(C)C 227881051 673969927 /nfs/dbraw/zinc/96/99/27/673969927.db2.gz CVDANEJAXGHEHK-SECBINFHSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CCCCN[C@@H](C(=O)OC)C1CC1 227770676 673969959 /nfs/dbraw/zinc/96/99/59/673969959.db2.gz ZVBGQVHRHOBYEG-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@H](CC)CCO 227882495 673969976 /nfs/dbraw/zinc/96/99/76/673969976.db2.gz ROYNGHWPSDFVHX-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCC[C@H](O)C1 227881366 673969994 /nfs/dbraw/zinc/96/99/94/673969994.db2.gz PFQJXBGAUYJAIO-UWVGGRQHSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCC[C@@H](O)C1 227881355 673970046 /nfs/dbraw/zinc/97/00/46/673970046.db2.gz PFQJXBGAUYJAIO-VHSXEESVSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCC[C@H](O)C1 227881362 673970061 /nfs/dbraw/zinc/97/00/61/673970061.db2.gz PFQJXBGAUYJAIO-ZJUUUORDSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)NCCCC(=O)OCC 227878010 673970064 /nfs/dbraw/zinc/97/00/64/673970064.db2.gz KRLXOZQGXJFXRI-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCCCN[C@H](C(=O)OC)C1CC1 227770680 673970090 /nfs/dbraw/zinc/97/00/90/673970090.db2.gz ZVBGQVHRHOBYEG-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N(C)CC(C)(C)O 227881620 673970127 /nfs/dbraw/zinc/97/01/27/673970127.db2.gz TVZYIUGVIUYVME-UHFFFAOYSA-N 0 0 169.224 0.239 20 30 ACEDRN CC#CC(=O)N(C)C[C@H](C)C(=O)OC 227879274 673970144 /nfs/dbraw/zinc/97/01/44/673970144.db2.gz MRXXZTYLSDTXNM-QMMMGPOBSA-N 0 0 197.234 0.277 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)CCO 227882491 673970248 /nfs/dbraw/zinc/97/02/48/673970248.db2.gz ROYNGHWPSDFVHX-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCCN[C@H](C(=O)OC)C1CC1 227770168 673970279 /nfs/dbraw/zinc/97/02/79/673970279.db2.gz BTAMWIUQHKFDQU-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN Cn1nccc1NC(=O)NCCC#N 170590396 673971053 /nfs/dbraw/zinc/97/10/53/673971053.db2.gz ZMYMZWHZLQVBJV-UHFFFAOYSA-N 0 0 193.210 0.455 20 30 ACEDRN C#CC(=O)NC[C@@H](O)CC(C)C 229330885 673971256 /nfs/dbraw/zinc/97/12/56/673971256.db2.gz WCBRMPYNFQOPOT-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC(=O)NC[C@H](O)CC(C)C 229330898 673971366 /nfs/dbraw/zinc/97/13/66/673971366.db2.gz WCBRMPYNFQOPOT-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC(=O)NC[C@H](O)C(CC)CC 229330861 673971459 /nfs/dbraw/zinc/97/14/59/673971459.db2.gz JVAFPJVLGVSZFV-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC(=O)N[C@H](CCO)C(C)C 229328988 673971464 /nfs/dbraw/zinc/97/14/64/673971464.db2.gz ROMDFMCIUMNJOS-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN CC[C@H](CC#N)NCC[S@](C)=O 229187586 673971485 /nfs/dbraw/zinc/97/14/85/673971485.db2.gz DSXQMSJPSSXXQS-PELKAZGASA-N 0 0 188.296 0.647 20 30 ACEDRN CC[C@@H](CC#N)NCC[S@@](C)=O 229187557 673971703 /nfs/dbraw/zinc/97/17/03/673971703.db2.gz DSXQMSJPSSXXQS-QPUJVOFHSA-N 0 0 188.296 0.647 20 30 ACEDRN CC[C@H](CC#N)NCC[S@@](C)=O 229187569 673971712 /nfs/dbraw/zinc/97/17/12/673971712.db2.gz DSXQMSJPSSXXQS-PRHODGIISA-N 0 0 188.296 0.647 20 30 ACEDRN C#CC(=O)N[C@@H](CCO)C(C)C 229328980 673971717 /nfs/dbraw/zinc/97/17/17/673971717.db2.gz ROMDFMCIUMNJOS-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN CC[C@@H](CC#N)NCC[S@](C)=O 229187576 673971790 /nfs/dbraw/zinc/97/17/90/673971790.db2.gz DSXQMSJPSSXXQS-UFBFGSQYSA-N 0 0 188.296 0.647 20 30 ACEDRN C#CCCCNC(=O)N1CCOCC1 231694088 673972247 /nfs/dbraw/zinc/97/22/47/673972247.db2.gz HJFZXZKJLIBGLG-UHFFFAOYSA-N 0 0 196.250 0.442 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)C#N 231678508 673972342 /nfs/dbraw/zinc/97/23/42/673972342.db2.gz NUNPLWJJQVDGJU-QMMMGPOBSA-N 0 0 164.208 0.676 20 30 ACEDRN C#CCCCNC(=O)CCC(C)=O 231695135 673972318 /nfs/dbraw/zinc/97/23/18/673972318.db2.gz PMHHUDYEMXLKPR-UHFFFAOYSA-N 0 0 181.235 0.885 20 30 ACEDRN CC#CC(=O)N[C@H](CC)C(OC)OC 834419271 673972999 /nfs/dbraw/zinc/97/29/99/673972999.db2.gz SUNLMAHDKINWKQ-MRVPVSSYSA-N 0 0 199.250 0.523 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)C(OC)OC 834419272 673973091 /nfs/dbraw/zinc/97/30/91/673973091.db2.gz SUNLMAHDKINWKQ-QMMMGPOBSA-N 0 0 199.250 0.523 20 30 ACEDRN O=C(NO)c1ccc2[nH]c(=O)[nH]c2c1 914715675 673973636 /nfs/dbraw/zinc/97/36/36/673973636.db2.gz BFLPZMPRVXBVSZ-UHFFFAOYSA-N 0 0 193.162 0.388 20 30 ACEDRN C#CCCOC(=O)NCc1cnoc1 918614559 673974088 /nfs/dbraw/zinc/97/40/88/673974088.db2.gz CSYHXGAZFWFIMX-UHFFFAOYSA-N 0 0 194.190 0.924 20 30 ACEDRN C#CCCNC(=O)[C@H](C#N)CC 69791391 673974421 /nfs/dbraw/zinc/97/44/21/673974421.db2.gz QSWZODSXAWYEEQ-QMMMGPOBSA-N 0 0 164.208 0.676 20 30 ACEDRN C#CCCNC(=O)[C@@H](C#N)CC 69791393 673974526 /nfs/dbraw/zinc/97/45/26/673974526.db2.gz QSWZODSXAWYEEQ-MRVPVSSYSA-N 0 0 164.208 0.676 20 30 ACEDRN C=CCCOCC(=O)N(C)C 197013432 673974589 /nfs/dbraw/zinc/97/45/89/673974589.db2.gz LXKUXARFYKKPSE-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN CCOCCCNC(=O)NCCC#N 243439646 673974778 /nfs/dbraw/zinc/97/47/78/673974778.db2.gz NBBDNSPDFDLJGJ-UHFFFAOYSA-N 0 0 199.254 0.626 20 30 ACEDRN N#CCCNC(=O)NC[C@@H]1CCCO1 243440401 673974888 /nfs/dbraw/zinc/97/48/88/673974888.db2.gz NBMCWDDADMRHNF-QMMMGPOBSA-N 0 0 197.238 0.378 20 30 ACEDRN N#CCCNC(=O)NC[C@H]1CCCO1 243440400 673974911 /nfs/dbraw/zinc/97/49/11/673974911.db2.gz NBMCWDDADMRHNF-MRVPVSSYSA-N 0 0 197.238 0.378 20 30 ACEDRN C#CCOCn1ccnc1[N+](=O)[O-] 38416199 673976325 /nfs/dbraw/zinc/97/63/25/673976325.db2.gz VIWWRFFTYOXKPB-UHFFFAOYSA-N 0 0 181.151 0.399 20 30 ACEDRN N#Cc1nc(F)ccc1OCCO 307696485 673976804 /nfs/dbraw/zinc/97/68/04/673976804.db2.gz DQXCAZLJYWPYBK-UHFFFAOYSA-N 0 0 182.154 0.463 20 30 ACEDRN CC(=O)N1CC[C@@H](NCC#N)C[C@@H]1C 1044389934 673977012 /nfs/dbraw/zinc/97/70/12/673977012.db2.gz QGWXTKZSLKCODQ-WCBMZHEXSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1CC[C@H](NCC#N)C[C@H]1C 1044389932 673977029 /nfs/dbraw/zinc/97/70/29/673977029.db2.gz QGWXTKZSLKCODQ-SCZZXKLOSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1CC[C@H](NCC#N)C[C@@H]1C 1044389937 673977154 /nfs/dbraw/zinc/97/71/54/673977154.db2.gz QGWXTKZSLKCODQ-WPRPVWTQSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1CC[C@@H](NCC#N)C[C@H]1C 1044389919 673977163 /nfs/dbraw/zinc/97/71/63/673977163.db2.gz QGWXTKZSLKCODQ-PSASIEDQSA-N 0 0 195.266 0.499 20 30 ACEDRN CC#CCCN1C[C@H](CO)OC[C@@H]1C 158864101 673977702 /nfs/dbraw/zinc/97/77/02/673977702.db2.gz HEHPJFYJMZTWNF-WDEREUQCSA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCN1C[C@@H](CO)OC[C@@H]1C 158864233 673977745 /nfs/dbraw/zinc/97/77/45/673977745.db2.gz HEHPJFYJMZTWNF-QWRGUYRKSA-N 0 0 197.278 0.481 20 30 ACEDRN N#Cc1cnc(C(N)=O)c(Cl)c1 139589234 1169198535 /nfs/dbraw/zinc/19/85/35/1169198535.db2.gz NLRLAFKVKGGETJ-UHFFFAOYSA-N 0 0 181.582 0.706 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)c1nnc[nH]1 700871889 673977981 /nfs/dbraw/zinc/97/79/81/673977981.db2.gz RXBVUNYZAZQKJH-LURJTMIESA-N 0 0 193.210 0.227 20 30 ACEDRN Cc1nc(C(=O)NC[C@@H](C)C#N)no1 700879624 673978107 /nfs/dbraw/zinc/97/81/07/673978107.db2.gz LYMLSGXRMDCTSI-YFKPBYRVSA-N 0 0 194.194 0.268 20 30 ACEDRN Cc1nc(C(=O)N[C@@H](C)CC#N)no1 700880580 673978256 /nfs/dbraw/zinc/97/82/56/673978256.db2.gz YXDXGKQGJDIXFS-YFKPBYRVSA-N 0 0 194.194 0.410 20 30 ACEDRN CCC[C@H](C#N)NC(=O)c1nnc[nH]1 700871890 673978289 /nfs/dbraw/zinc/97/82/89/673978289.db2.gz RXBVUNYZAZQKJH-ZCFIWIBFSA-N 0 0 193.210 0.227 20 30 ACEDRN Cc1nc(C(=O)N[C@H](C)CC#N)no1 700880577 673978323 /nfs/dbraw/zinc/97/83/23/673978323.db2.gz YXDXGKQGJDIXFS-RXMQYKEDSA-N 0 0 194.194 0.410 20 30 ACEDRN Cc1nc(C(=O)NC[C@H](C)C#N)no1 700879622 673978332 /nfs/dbraw/zinc/97/83/32/673978332.db2.gz LYMLSGXRMDCTSI-RXMQYKEDSA-N 0 0 194.194 0.268 20 30 ACEDRN C#C[C@H](NC(=O)C(C)(C)O)C(C)(C)C 702259176 673978706 /nfs/dbraw/zinc/97/87/06/673978706.db2.gz XZNBWNXBAYNKNG-QMMMGPOBSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@@H](NC(=O)C(C)(C)O)C(C)(C)C 702259175 673978842 /nfs/dbraw/zinc/97/88/42/673978842.db2.gz XZNBWNXBAYNKNG-MRVPVSSYSA-N 0 0 197.278 0.921 20 30 ACEDRN C/C=C\C(=O)N1CCN(CC#N)CC1 701307817 673978965 /nfs/dbraw/zinc/97/89/65/673978965.db2.gz ZJCDBRGWLJHOGY-IHWYPQMZSA-N 0 0 193.250 0.230 20 30 ACEDRN CC(=O)N[C@H]1CCCCN(CC#N)C1 1034056098 673978971 /nfs/dbraw/zinc/97/89/71/673978971.db2.gz HHFRBGGOMIKPQH-JTQLQIEISA-N 0 0 195.266 0.501 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](CC#N)C1 701287929 673978972 /nfs/dbraw/zinc/97/89/72/673978972.db2.gz UDXQGEGHEUTRBM-VIFPVBQESA-N 0 0 176.219 0.772 20 30 ACEDRN Cc1noc(C)c1C(=O)NCCC#N 701320482 673979021 /nfs/dbraw/zinc/97/90/21/673979021.db2.gz ABKHDUIAIKLFFH-UHFFFAOYSA-N 0 0 193.206 0.935 20 30 ACEDRN Cc1cc(OCC(=O)NCC#N)no1 701329366 673979042 /nfs/dbraw/zinc/97/90/42/673979042.db2.gz LCGVTIOSHPHKKV-UHFFFAOYSA-N 0 0 195.178 0.002 20 30 ACEDRN C#CCN(CC#N)C(=O)c1ccc[nH]1 701318637 673979068 /nfs/dbraw/zinc/97/90/68/673979068.db2.gz LOIAULWAAAFPPI-UHFFFAOYSA-N 0 0 187.202 0.614 20 30 ACEDRN Cn1cc(/C=C/C(=O)NCC#N)cn1 701314712 673979199 /nfs/dbraw/zinc/97/91/99/673979199.db2.gz CHYRULQYLYVBQX-NSCUHMNNSA-N 0 0 190.206 0.073 20 30 ACEDRN Cn1cc(/C=C\C(=O)NCC#N)cn1 701314711 673979249 /nfs/dbraw/zinc/97/92/49/673979249.db2.gz CHYRULQYLYVBQX-IHWYPQMZSA-N 0 0 190.206 0.073 20 30 ACEDRN CC(=O)N[C@@H]1CCCCN(CC#N)C1 1034056100 673979336 /nfs/dbraw/zinc/97/93/36/673979336.db2.gz HHFRBGGOMIKPQH-SNVBAGLBSA-N 0 0 195.266 0.501 20 30 ACEDRN N#Cc1ccc(OCC(=O)NO)cc1 701306952 673979398 /nfs/dbraw/zinc/97/93/98/673979398.db2.gz VAYODNPVOPBRKK-UHFFFAOYSA-N 0 0 192.174 0.442 20 30 ACEDRN C/C=C/C(=O)N1CCN(CC#N)CC1 701307819 673979416 /nfs/dbraw/zinc/97/94/16/673979416.db2.gz ZJCDBRGWLJHOGY-NSCUHMNNSA-N 0 0 193.250 0.230 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1CSC1 702319833 673979842 /nfs/dbraw/zinc/97/98/42/673979842.db2.gz UPICMKHHIWTQAS-ZCFIWIBFSA-N 0 0 184.264 0.768 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1CSC1 702319832 673979892 /nfs/dbraw/zinc/97/98/92/673979892.db2.gz UPICMKHHIWTQAS-LURJTMIESA-N 0 0 184.264 0.768 20 30 ACEDRN N#CC1(C(=O)NC2CSC2)CCC1 702319862 673979915 /nfs/dbraw/zinc/97/99/15/673979915.db2.gz VNYULTVVRSSFJM-UHFFFAOYSA-N 0 0 196.275 0.912 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](OC)C1CC1 703090034 673980807 /nfs/dbraw/zinc/98/08/07/673980807.db2.gz RMYJCWVEYMAIDC-ZJUUUORDSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCCN(C)Cc1nc[nH]n1 702984705 673981165 /nfs/dbraw/zinc/98/11/65/673981165.db2.gz DQTMDOSQJNUFBS-UHFFFAOYSA-N 0 0 164.212 0.260 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](OC)C1CC1 703090030 673981222 /nfs/dbraw/zinc/98/12/22/673981222.db2.gz RMYJCWVEYMAIDC-UWVGGRQHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](OC)C1CC1 703090027 673981292 /nfs/dbraw/zinc/98/12/92/673981292.db2.gz RMYJCWVEYMAIDC-NXEZZACHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](OC)C1CC1 703090032 673981522 /nfs/dbraw/zinc/98/15/22/673981522.db2.gz RMYJCWVEYMAIDC-VHSXEESVSA-N 0 0 195.262 0.939 20 30 ACEDRN CC(=O)N[C@H]1CC[C@H](NCC#N)CC1 1034572404 673981613 /nfs/dbraw/zinc/98/16/13/673981613.db2.gz PMVGXFNOEVSQBY-MGCOHNPYSA-N 0 0 195.266 0.547 20 30 ACEDRN C#CC(=O)NC[C@H](CCC)OCC 705300750 673986942 /nfs/dbraw/zinc/98/69/42/673986942.db2.gz YKRAPPCWTCRZQW-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCCCNC(=O)C1CC(OC)C1 703407910 673982862 /nfs/dbraw/zinc/98/28/62/673982862.db2.gz NCCDBZQMFUAZSZ-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NC1CCC(C)(O)CC1 703567155 673982873 /nfs/dbraw/zinc/98/28/73/673982873.db2.gz XXPHJSWMJMUAGM-UHFFFAOYSA-N 0 0 195.262 0.820 20 30 ACEDRN C#CCCNC(=O)C1CC(OC)C1 703407245 673982976 /nfs/dbraw/zinc/98/29/76/673982976.db2.gz JWNKZXHDNZSLAR-UHFFFAOYSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)C1CC(OC)C1 703409614 673982988 /nfs/dbraw/zinc/98/29/88/673982988.db2.gz VQVAOQCJEWUXPV-UEJVZZJDSA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1CC(OC)C1 703409585 673983134 /nfs/dbraw/zinc/98/31/34/673983134.db2.gz VQVAOQCJEWUXPV-AFPNSQJFSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCN(C)C(=O)C1CC(OC)C1 703409015 673983176 /nfs/dbraw/zinc/98/31/76/673983176.db2.gz RCDMJWRRJIECEP-UHFFFAOYSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(C)(C)NC(=O)C1CC(OC)C1 703405538 673983316 /nfs/dbraw/zinc/98/33/16/673983316.db2.gz DRZCQYXJLPQQPX-UHFFFAOYSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN(CC)C(=O)C1CC(OC)C1 703410557 673983377 /nfs/dbraw/zinc/98/33/77/673983377.db2.gz YUHQFHREEFPCDW-UHFFFAOYSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CC(=O)N(C)C[C@H]1C[C@@H](O)C1 703675494 673983570 /nfs/dbraw/zinc/98/35/70/673983570.db2.gz IUGCUUGITFEHJA-DTORHVGOSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCONC(=O)C1CC(OC)C1 703407786 673983572 /nfs/dbraw/zinc/98/35/72/673983572.db2.gz LUKGUARTORZFNW-UHFFFAOYSA-N 0 0 183.207 0.092 20 30 ACEDRN C#CC(C)(C)NC(=O)Cc1cc[nH]n1 704243717 673984374 /nfs/dbraw/zinc/98/43/74/673984374.db2.gz PELLOXQQXLUWHN-UHFFFAOYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CC(=O)NCC(CC)(CC)CO 229340693 673984499 /nfs/dbraw/zinc/98/44/99/673984499.db2.gz NLTBNNIMIXVMDI-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN C#CCN(CC)C(=O)c1noc(C)n1 704244765 673984650 /nfs/dbraw/zinc/98/46/50/673984650.db2.gz ZTTFRMXESUSQSG-UHFFFAOYSA-N 0 0 193.206 0.473 20 30 ACEDRN C#CC(=O)NC[C@@H](O)C(CC)CC 229330848 673984724 /nfs/dbraw/zinc/98/47/24/673984724.db2.gz JVAFPJVLGVSZFV-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCCNC(=O)C1=COCCO1 704323701 673984926 /nfs/dbraw/zinc/98/49/26/673984926.db2.gz DTNUPDOWPVUUQT-UHFFFAOYSA-N 0 0 183.207 0.567 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)NC(C)=O 704286166 673984963 /nfs/dbraw/zinc/98/49/63/673984963.db2.gz NSZAVLOYFHWADO-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(OC)no1 704784127 673985053 /nfs/dbraw/zinc/98/50/53/673985053.db2.gz RFPWIRFNAGQADY-ZCFIWIBFSA-N 0 0 194.190 0.435 20 30 ACEDRN C#CCNC(=O)c1cc(C(C)=O)c[nH]1 704287240 673985111 /nfs/dbraw/zinc/98/51/11/673985111.db2.gz VBZMVEYOXNOERJ-UHFFFAOYSA-N 0 0 190.202 0.580 20 30 ACEDRN C#CCCN(CCOC)C(=O)NCC 704848643 673985204 /nfs/dbraw/zinc/98/52/04/673985204.db2.gz ZCAKIMLIEZVZIY-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)NC(C)=O 704286168 673985428 /nfs/dbraw/zinc/98/54/28/673985428.db2.gz NSZAVLOYFHWADO-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(OC)no1 704784119 673985429 /nfs/dbraw/zinc/98/54/29/673985429.db2.gz RFPWIRFNAGQADY-LURJTMIESA-N 0 0 194.190 0.435 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)c1cnc[nH]1 704307903 673985435 /nfs/dbraw/zinc/98/54/35/673985435.db2.gz ZBAXYMFXZRODHI-JTQLQIEISA-N 0 0 191.234 0.941 20 30 ACEDRN COc1cc(C(=O)NCCC#N)on1 704743716 673985488 /nfs/dbraw/zinc/98/54/88/673985488.db2.gz QXPFJLDQRJPYRZ-UHFFFAOYSA-N 0 0 195.178 0.327 20 30 ACEDRN C#CCN(C)C(=O)c1cc(OC)no1 704775282 673985517 /nfs/dbraw/zinc/98/55/17/673985517.db2.gz JWBQXWDPVYDMGO-UHFFFAOYSA-N 0 0 194.190 0.388 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)c1cnc[nH]1 704307906 673985702 /nfs/dbraw/zinc/98/57/02/673985702.db2.gz ZBAXYMFXZRODHI-SNVBAGLBSA-N 0 0 191.234 0.941 20 30 ACEDRN C[C@@H](C#N)CNC[C@](C)(O)C(F)F 705050239 673985783 /nfs/dbraw/zinc/98/57/83/673985783.db2.gz ZUHRFXGTNXTJMM-XPUUQOCRSA-N 0 0 192.209 0.752 20 30 ACEDRN C[C@H](C#N)CNC[C@](C)(O)C(F)F 705050236 673986249 /nfs/dbraw/zinc/98/62/49/673986249.db2.gz ZUHRFXGTNXTJMM-SVRRBLITSA-N 0 0 192.209 0.752 20 30 ACEDRN C[C@H](C#N)CNC[C@@](C)(O)C(F)F 705050230 673986395 /nfs/dbraw/zinc/98/63/95/673986395.db2.gz ZUHRFXGTNXTJMM-HTRCEHHLSA-N 0 0 192.209 0.752 20 30 ACEDRN C[C@@H](C#N)CNC[C@@](C)(O)C(F)F 705050232 673986419 /nfs/dbraw/zinc/98/64/19/673986419.db2.gz ZUHRFXGTNXTJMM-POYBYMJQSA-N 0 0 192.209 0.752 20 30 ACEDRN C#CC(=O)NC[C@@H](CCC)OCC 705300749 673986807 /nfs/dbraw/zinc/98/68/07/673986807.db2.gz YKRAPPCWTCRZQW-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1CC(OC)C1 705861138 673987248 /nfs/dbraw/zinc/98/72/48/673987248.db2.gz PODVGPHEBKUUJC-HWOCKDDLSA-N 0 0 195.262 0.939 20 30 ACEDRN Cc1nc(C(=O)NCCCC#N)no1 706036788 673987283 /nfs/dbraw/zinc/98/72/83/673987283.db2.gz ZRNAZWVTIJPFOW-UHFFFAOYSA-N 0 0 194.194 0.412 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1CC(OC)C1 705861141 673987371 /nfs/dbraw/zinc/98/73/71/673987371.db2.gz PODVGPHEBKUUJC-KYHHOPLUSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCNC(=O)C1CC(OC)C1 705862722 673987388 /nfs/dbraw/zinc/98/73/88/673987388.db2.gz QZBZAFNQBYZUEF-UHFFFAOYSA-N 0 0 167.208 0.161 20 30 ACEDRN COCCOC(=O)N(CC#N)C1CC1 706787078 673988199 /nfs/dbraw/zinc/98/81/99/673988199.db2.gz VIKWBDOTCNRCLJ-UHFFFAOYSA-N 0 0 198.222 0.757 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]([C@@H](C)O)C1 708359468 673990116 /nfs/dbraw/zinc/99/01/16/673990116.db2.gz SPOCNVDONHKPNK-NXEZZACHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C(=O)C(OC)OC)C(C)C 708470824 673990289 /nfs/dbraw/zinc/99/02/89/673990289.db2.gz QKSIXQNIRMGQFO-UHFFFAOYSA-N 0 0 199.250 0.476 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]([C@H](C)O)C1 708359470 673990459 /nfs/dbraw/zinc/99/04/59/673990459.db2.gz SPOCNVDONHKPNK-VHSXEESVSA-N 0 0 195.262 0.629 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)[C@@H]1CCC[C@H]1O 708177875 673990579 /nfs/dbraw/zinc/99/05/79/673990579.db2.gz PYPXOXMIOAGLBG-IWSPIJDZSA-N 0 0 196.250 0.518 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]([C@H](C)O)C1 708359469 673990633 /nfs/dbraw/zinc/99/06/33/673990633.db2.gz SPOCNVDONHKPNK-UWVGGRQHSA-N 0 0 195.262 0.629 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]([C@@H](C)O)C1 708359472 673991013 /nfs/dbraw/zinc/99/10/13/673991013.db2.gz SPOCNVDONHKPNK-ZJUUUORDSA-N 0 0 195.262 0.629 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@@H]1CCC[C@H]1O 708190539 673991114 /nfs/dbraw/zinc/99/11/14/673991114.db2.gz PYPXOXMIOAGLBG-DJLDLDEBSA-N 0 0 196.250 0.518 20 30 ACEDRN C#CCCS(=O)(=O)N1CC=CC1 711017236 673997970 /nfs/dbraw/zinc/99/79/70/673997970.db2.gz WLYFVCXTRXLBOG-UHFFFAOYSA-N 0 0 185.248 0.211 20 30 ACEDRN C#CC(=O)N1CCO[C@@H](C(C)(C)C)C1 709029490 673992672 /nfs/dbraw/zinc/99/26/72/673992672.db2.gz ULHILWBGIGGGDD-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C=CCCC(=O)N(C)[C@@H]1COC[C@H]1O 708584788 673992836 /nfs/dbraw/zinc/99/28/36/673992836.db2.gz SRALQLOVNDSCGN-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C#CC(=O)N1CCO[C@H](C(C)(C)C)C1 709029491 673992914 /nfs/dbraw/zinc/99/29/14/673992914.db2.gz ULHILWBGIGGGDD-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1C[C@H]1OCC 709654766 673993084 /nfs/dbraw/zinc/99/30/84/673993084.db2.gz OZNVYXNXDXCDLU-OPRDCNLKSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1C[C@H]1OCC 709654765 673993132 /nfs/dbraw/zinc/99/31/32/673993132.db2.gz OZNVYXNXDXCDLU-KXUCPTDWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN(C(=O)CC#N)C(C)C 708487866 673993389 /nfs/dbraw/zinc/99/33/89/673993389.db2.gz ZCHZCIOEGARDIY-UHFFFAOYSA-N 0 0 164.208 0.770 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1C[C@@H]1OCC 709654767 673993408 /nfs/dbraw/zinc/99/34/08/673993408.db2.gz OZNVYXNXDXCDLU-UTLUCORTSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1C[C@@H]1OCC 709654764 673993438 /nfs/dbraw/zinc/99/34/38/673993438.db2.gz OZNVYXNXDXCDLU-BBBLOLIVSA-N 0 0 195.262 0.939 20 30 ACEDRN C=CCCN(C)C(=O)C(OC)OC 709605248 673993732 /nfs/dbraw/zinc/99/37/32/673993732.db2.gz SMMIGBUJMYMMSY-UHFFFAOYSA-N 0 0 187.239 0.640 20 30 ACEDRN C#CCCCNC(=O)C(OC)OC 709534792 673993736 /nfs/dbraw/zinc/99/37/36/673993736.db2.gz LUXCQDYNJYZYLQ-UHFFFAOYSA-N 0 0 185.223 0.135 20 30 ACEDRN C#CC1CCN(C(=O)CCOC)CC1 709530462 673994015 /nfs/dbraw/zinc/99/40/15/673994015.db2.gz UIUDTCUITXBAPE-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C=CCN(C)C(=O)C(OC)OC 709559965 673994240 /nfs/dbraw/zinc/99/42/40/673994240.db2.gz JKJIRPHJWSMPDM-UHFFFAOYSA-N 0 0 173.212 0.250 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1ccn(C)n1 710111521 673994686 /nfs/dbraw/zinc/99/46/86/673994686.db2.gz URRSBKBVXCPHMH-QMMMGPOBSA-N 0 0 191.234 0.101 20 30 ACEDRN C=C(Cl)Cn1cc(CCO)nn1 710566880 673994800 /nfs/dbraw/zinc/99/48/00/673994800.db2.gz XEAQIFXQAQYOQS-UHFFFAOYSA-N 0 0 187.630 0.565 20 30 ACEDRN C=C(Cl)Cn1cc(CO)nn1 710567412 673995280 /nfs/dbraw/zinc/99/52/80/673995280.db2.gz ZMHLPADLEZHGAM-UHFFFAOYSA-N 0 0 173.603 0.523 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1ccn(C)n1 710111519 673995324 /nfs/dbraw/zinc/99/53/24/673995324.db2.gz URRSBKBVXCPHMH-MRVPVSSYSA-N 0 0 191.234 0.101 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@@H](OC)C1CC1 710325507 673995868 /nfs/dbraw/zinc/99/58/68/673995868.db2.gz NYKNBZLSIZFDJC-GMSGAONNSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCCS(=O)(=O)NC(C)(C)C#C 710354011 673996230 /nfs/dbraw/zinc/99/62/30/673996230.db2.gz DMPGXXXPKVYJLJ-UHFFFAOYSA-N 0 0 199.275 0.341 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@H](OC)C1CC1 710325513 673996301 /nfs/dbraw/zinc/99/63/01/673996301.db2.gz NYKNBZLSIZFDJC-XVKPBYJWSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@H](OC)C1CC1 710325511 673996348 /nfs/dbraw/zinc/99/63/48/673996348.db2.gz NYKNBZLSIZFDJC-XCBNKYQSSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CC(=O)NCc1cccc(OC)c1 710325600 673996913 /nfs/dbraw/zinc/99/69/13/673996913.db2.gz ONAJLNNTIWLJJR-UHFFFAOYSA-N 0 0 189.214 0.945 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@@H](OC)C1CC1 710325509 673996953 /nfs/dbraw/zinc/99/69/53/673996953.db2.gz NYKNBZLSIZFDJC-OIBJUYFYSA-N 0 0 181.235 0.549 20 30 ACEDRN CC#CC(=O)N1CCC[C@@](O)(CC)C1 710589581 673997062 /nfs/dbraw/zinc/99/70/62/673997062.db2.gz BGLUOKPLWAJNQD-NSHDSACASA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CC(=O)N1CCC[C@](O)(CC)C1 710589579 673997154 /nfs/dbraw/zinc/99/71/54/673997154.db2.gz BGLUOKPLWAJNQD-LLVKDONJSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCS(=O)(=O)NC1CCC1 711065919 673998191 /nfs/dbraw/zinc/99/81/91/673998191.db2.gz ZVBVDSFOQHCFGU-UHFFFAOYSA-N 0 0 187.264 0.482 20 30 ACEDRN C#CCCS(=O)(=O)NCCC=C 711045154 673998531 /nfs/dbraw/zinc/99/85/31/673998531.db2.gz HGEZBXPIZUXSAG-UHFFFAOYSA-N 0 0 187.264 0.505 20 30 ACEDRN C#CCCS(=O)(=O)N1C[C@H]2C[C@H]2C1 711175842 673998919 /nfs/dbraw/zinc/99/89/19/673998919.db2.gz VSOAYYJGZDBVTB-DTORHVGOSA-N 0 0 199.275 0.291 20 30 ACEDRN C#CCCS(=O)(=O)N[C@@H]1C=CCC1 711163261 673998875 /nfs/dbraw/zinc/99/88/75/673998875.db2.gz XYYNXBYQWRLFIT-SECBINFHSA-N 0 0 199.275 0.648 20 30 ACEDRN N#CCCCCCC(=O)NO 144004699 1169217768 /nfs/dbraw/zinc/21/77/68/1169217768.db2.gz WHJGNZKHQCAENL-UHFFFAOYSA-N 0 0 156.185 0.966 20 30 ACEDRN C#CCOC(=O)c1cccc(O)c1O 199285962 673999510 /nfs/dbraw/zinc/99/95/10/673999510.db2.gz FHDOZCHNODMUOA-UHFFFAOYSA-N 0 0 192.170 0.888 20 30 ACEDRN C#CCCS(=O)(=O)N[C@H]1C=CCC1 711163262 673999530 /nfs/dbraw/zinc/99/95/30/673999530.db2.gz XYYNXBYQWRLFIT-VIFPVBQESA-N 0 0 199.275 0.648 20 30 ACEDRN C#CCNC(=O)C[N@H+]1CC[C@H](CF)C1 711504768 673999863 /nfs/dbraw/zinc/99/98/63/673999863.db2.gz XQPJSKGRWXVGBK-SECBINFHSA-N 0 0 198.241 0.027 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@H](CF)C1 711501584 673999876 /nfs/dbraw/zinc/99/98/76/673999876.db2.gz GORZPULSUVQLRL-HTQZYQBOSA-N 0 0 184.214 0.964 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@H](CF)C1 711501587 674000164 /nfs/dbraw/zinc/00/01/64/674000164.db2.gz GORZPULSUVQLRL-SFYZADRCSA-N 0 0 184.214 0.964 20 30 ACEDRN C#CC(=O)N1CC[C@H](CF)C1 711511408 674000175 /nfs/dbraw/zinc/00/01/75/674000175.db2.gz WUFHLYQSPDIZPE-SSDOTTSWSA-N 0 0 155.172 0.438 20 30 ACEDRN C#CCNC(=O)C[N@H+]1CC[C@@H](CF)C1 711504769 674000392 /nfs/dbraw/zinc/00/03/92/674000392.db2.gz XQPJSKGRWXVGBK-VIFPVBQESA-N 0 0 198.241 0.027 20 30 ACEDRN N#CCN1CC[C@@H](CF)C1 711428925 674000413 /nfs/dbraw/zinc/00/04/13/674000413.db2.gz BRTBRUZCLIQQTR-ZETCQYMHSA-N 0 0 142.177 0.801 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@H](CF)C1 711501586 674000444 /nfs/dbraw/zinc/00/04/44/674000444.db2.gz GORZPULSUVQLRL-JGVFFNPUSA-N 0 0 184.214 0.964 20 30 ACEDRN CN1CC[C@H]1CNC(=O)C(C)(C)C#N 712266204 674004850 /nfs/dbraw/zinc/00/48/50/674004850.db2.gz MPKQBRCUHXIGPC-QMMMGPOBSA-N 0 0 195.266 0.356 20 30 ACEDRN C#CC(=O)N1CC[C@@H](CF)C1 711511410 674000623 /nfs/dbraw/zinc/00/06/23/674000623.db2.gz WUFHLYQSPDIZPE-ZETCQYMHSA-N 0 0 155.172 0.438 20 30 ACEDRN N#CCN1CC[C@H](CF)C1 711428922 674000678 /nfs/dbraw/zinc/00/06/78/674000678.db2.gz BRTBRUZCLIQQTR-SSDOTTSWSA-N 0 0 142.177 0.801 20 30 ACEDRN CN1CC[C@@H]1CNC(=O)C(C)(C)C#N 712266203 674004853 /nfs/dbraw/zinc/00/48/53/674004853.db2.gz MPKQBRCUHXIGPC-MRVPVSSYSA-N 0 0 195.266 0.356 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@@H](CF)C1 711501590 674001114 /nfs/dbraw/zinc/00/11/14/674001114.db2.gz GORZPULSUVQLRL-YUMQZZPRSA-N 0 0 184.214 0.964 20 30 ACEDRN N#CCC(=O)NC[C@H]1C=CCC1 711719906 674001541 /nfs/dbraw/zinc/00/15/41/674001541.db2.gz PWSRJKLPFPOEQU-QMMMGPOBSA-N 0 0 164.208 0.982 20 30 ACEDRN N#CCC(=O)NC[C@@H]1C=CCC1 711719905 674001544 /nfs/dbraw/zinc/00/15/44/674001544.db2.gz PWSRJKLPFPOEQU-MRVPVSSYSA-N 0 0 164.208 0.982 20 30 ACEDRN N#C[C@@H]1CN(CCOC2CC2)CCO1 711742905 674002354 /nfs/dbraw/zinc/00/23/54/674002354.db2.gz QCSCDBBIIDLCQA-SNVBAGLBSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@H]1CN(CCOC2CC2)CCO1 711742903 674002568 /nfs/dbraw/zinc/00/25/68/674002568.db2.gz QCSCDBBIIDLCQA-JTQLQIEISA-N 0 0 196.250 0.390 20 30 ACEDRN C#CC(=O)NC[C@H]1C=CCC1 711742256 674002754 /nfs/dbraw/zinc/00/27/54/674002754.db2.gz HKIOJFFHUXNGSC-QMMMGPOBSA-N 0 0 149.193 0.702 20 30 ACEDRN CC#CCCOC(=O)[C@@H]1COCCO1 760290234 674007278 /nfs/dbraw/zinc/00/72/78/674007278.db2.gz RFRQNHLXIGHTDV-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN C#CC(=O)NC[C@@H]1C=CCC1 711742255 674002930 /nfs/dbraw/zinc/00/29/30/674002930.db2.gz HKIOJFFHUXNGSC-MRVPVSSYSA-N 0 0 149.193 0.702 20 30 ACEDRN CN(CC#N)CCOC1CC1 711741761 674002960 /nfs/dbraw/zinc/00/29/60/674002960.db2.gz JJKWAARFJKNYGM-UHFFFAOYSA-N 0 0 154.213 0.621 20 30 ACEDRN N#Cc1ncn(CCOC2CC2)n1 711751889 674002973 /nfs/dbraw/zinc/00/29/73/674002973.db2.gz FRIKUFLXGBVSIB-UHFFFAOYSA-N 0 0 178.195 0.329 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)COCCOC 767231121 674007977 /nfs/dbraw/zinc/00/79/77/674007977.db2.gz QRVHDABSVHOJHZ-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)COCCOC 767231122 674007980 /nfs/dbraw/zinc/00/79/80/674007980.db2.gz QRVHDABSVHOJHZ-VIFPVBQESA-N 0 0 199.250 0.130 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1ccn(C)n1 767232824 674007982 /nfs/dbraw/zinc/00/79/82/674007982.db2.gz UAZCNOFFGRXOEV-QMMMGPOBSA-N 0 0 191.234 0.514 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1=COCCO1 767232852 674007983 /nfs/dbraw/zinc/00/79/83/674007983.db2.gz PUCXPXWLFPKHMI-QMMMGPOBSA-N 0 0 195.218 0.355 20 30 ACEDRN COC(C)(C)CCNC(=O)CC#N 711825572 674004383 /nfs/dbraw/zinc/00/43/83/674004383.db2.gz FTOHEEXSOKTUFH-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1CSC1 718451684 674005782 /nfs/dbraw/zinc/00/57/82/674005782.db2.gz XVASOMISGQGCST-MRVPVSSYSA-N 0 0 183.276 0.877 20 30 ACEDRN C#CC(=O)N1C[C@H](F)[C@H](F)C1 714562035 674005997 /nfs/dbraw/zinc/00/59/97/674005997.db2.gz UXSZXNLPCOWKJK-OLQVQODUSA-N 0 0 159.135 0.138 20 30 ACEDRN N#CCCNS(=O)(=O)C1CCC1 717740163 674006013 /nfs/dbraw/zinc/00/60/13/674006013.db2.gz CKTRVXUHHWWOOK-UHFFFAOYSA-N 0 0 188.252 0.372 20 30 ACEDRN C=CCCC(=O)NCC1OCCCO1 716415804 674006112 /nfs/dbraw/zinc/00/61/12/674006112.db2.gz FLEUWQQGXICIRY-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN CC[C@H]1CC(=O)N(CN(C)CC#N)C1 755924251 674006993 /nfs/dbraw/zinc/00/69/93/674006993.db2.gz UFQRQSOTOHFVCD-VIFPVBQESA-N 0 0 195.266 0.658 20 30 ACEDRN CC[C@@H]1CC(=O)N(CN(C)CC#N)C1 755924250 674006994 /nfs/dbraw/zinc/00/69/94/674006994.db2.gz UFQRQSOTOHFVCD-SECBINFHSA-N 0 0 195.266 0.658 20 30 ACEDRN C=CCCCC(=O)N[C@@H]1CNC(=O)C1 755933389 674007005 /nfs/dbraw/zinc/00/70/05/674007005.db2.gz LCVSPWAWJGTAJF-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCCCC(=O)N[C@H]1CNC(=O)C1 755933388 674007008 /nfs/dbraw/zinc/00/70/08/674007008.db2.gz LCVSPWAWJGTAJF-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN CC#CCCOC(=O)c1ccnn1C 760295240 674007248 /nfs/dbraw/zinc/00/72/48/674007248.db2.gz LQHBJVMCEBJUHV-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C#CCNC(=O)C1(CCOC)CCC1 760303282 674007284 /nfs/dbraw/zinc/00/72/84/674007284.db2.gz ZSNAZYZMHPTZQJ-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCOC(=O)[C@H]1COCCO1 760290233 674007306 /nfs/dbraw/zinc/00/73/06/674007306.db2.gz RFRQNHLXIGHTDV-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN CC#CCCOC(=O)C1(C(N)=O)CC1 760288005 674007310 /nfs/dbraw/zinc/00/73/10/674007310.db2.gz WAWOCHLPLZQSIJ-UHFFFAOYSA-N 0 0 195.218 0.209 20 30 ACEDRN CC#CCCOC(=O)Cn1cccn1 760291882 674007313 /nfs/dbraw/zinc/00/73/13/674007313.db2.gz LHVJAZQXQQITKH-UHFFFAOYSA-N 0 0 192.218 0.840 20 30 ACEDRN C#CC(=O)N[C@H](CCCC)C(=O)OC 760972777 674007517 /nfs/dbraw/zinc/00/75/17/674007517.db2.gz DNMPHDZFJUNHOO-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CC(=O)N[C@@H](CCCC)C(=O)OC 760972778 674007531 /nfs/dbraw/zinc/00/75/31/674007531.db2.gz DNMPHDZFJUNHOO-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN Cc1cn2ccnc(C(=O)NO)c2n1 762840987 674007759 /nfs/dbraw/zinc/00/77/59/674007759.db2.gz JCKOZUCNQHGBMF-UHFFFAOYSA-N 0 0 192.178 0.157 20 30 ACEDRN COCC#CCOC(=O)c1cc[nH]c1 762835853 674007761 /nfs/dbraw/zinc/00/77/61/674007761.db2.gz QYSJAVDQNJQGLQ-UHFFFAOYSA-N 0 0 193.202 0.821 20 30 ACEDRN N#Cc1sccc1C(N)=O 145615570 1169226470 /nfs/dbraw/zinc/22/64/70/1169226470.db2.gz IHQXBZZPPFRIMR-UHFFFAOYSA-N 0 0 152.178 0.719 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@]1(C)CCOC1 767232889 674007941 /nfs/dbraw/zinc/00/79/41/674007941.db2.gz VPUXJIYCPXKPOK-GXSJLCMTSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1ccn(C)n1 767232822 674007950 /nfs/dbraw/zinc/00/79/50/674007950.db2.gz UAZCNOFFGRXOEV-MRVPVSSYSA-N 0 0 191.234 0.514 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1=COCCO1 767232850 674007954 /nfs/dbraw/zinc/00/79/54/674007954.db2.gz PUCXPXWLFPKHMI-MRVPVSSYSA-N 0 0 195.218 0.355 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1nonc1C 767231951 674007989 /nfs/dbraw/zinc/00/79/89/674007989.db2.gz JXDNBGXVRBFSCA-ZCFIWIBFSA-N 0 0 193.206 0.472 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1nonc1C 767231945 674007990 /nfs/dbraw/zinc/00/79/90/674007990.db2.gz JXDNBGXVRBFSCA-LURJTMIESA-N 0 0 193.206 0.472 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1CCOCC1 767230333 674008001 /nfs/dbraw/zinc/00/80/01/674008001.db2.gz OMYAWBKICOEEGY-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@]1(C)CCOC1 767232891 674008005 /nfs/dbraw/zinc/00/80/05/674008005.db2.gz VPUXJIYCPXKPOK-KOLCDFICSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1CCOCC1 767230334 674008012 /nfs/dbraw/zinc/00/80/12/674008012.db2.gz OMYAWBKICOEEGY-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCOC[C@H]1C 767858807 674008120 /nfs/dbraw/zinc/00/81/20/674008120.db2.gz DZSQTBGGVXMOPZ-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN N#CCN(CCC1OCCO1)C1CC1 767770547 674008237 /nfs/dbraw/zinc/00/82/37/674008237.db2.gz IIHGJISXRICBLF-UHFFFAOYSA-N 0 0 196.250 0.737 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCOC[C@H]1C 767858808 674008240 /nfs/dbraw/zinc/00/82/40/674008240.db2.gz DZSQTBGGVXMOPZ-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)N[C@H](C)CC 769960380 674008465 /nfs/dbraw/zinc/00/84/65/674008465.db2.gz BNEYOTIMBPYCOE-ZJUUUORDSA-N 0 0 196.294 0.855 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)N[C@@H](C)CC 769960371 674008528 /nfs/dbraw/zinc/00/85/28/674008528.db2.gz BNEYOTIMBPYCOE-UWVGGRQHSA-N 0 0 196.294 0.855 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)N[C@@H](C)CC 769960375 674008550 /nfs/dbraw/zinc/00/85/50/674008550.db2.gz BNEYOTIMBPYCOE-VHSXEESVSA-N 0 0 196.294 0.855 20 30 ACEDRN N#CCCCOC(=O)C1(CCO)CC1 770535455 674008841 /nfs/dbraw/zinc/00/88/41/674008841.db2.gz YAZVMQDYGARUSJ-UHFFFAOYSA-N 0 0 197.234 0.996 20 30 ACEDRN C#CCNC(=O)c1cccc2nccn12 770419339 674008857 /nfs/dbraw/zinc/00/88/57/674008857.db2.gz ZCYOLMQJHIEXID-UHFFFAOYSA-N 0 0 199.213 0.697 20 30 ACEDRN N#CCOC(=O)c1cnccc1C#N 805715809 674009353 /nfs/dbraw/zinc/00/93/53/674009353.db2.gz YZGPHGNBHZMPNO-UHFFFAOYSA-N 0 0 187.158 0.634 20 30 ACEDRN C#CCOCCNC(=O)N(C)CCC 784548770 674009537 /nfs/dbraw/zinc/00/95/37/674009537.db2.gz IMKSGCDBTLNWSY-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN Cc1cc(C#N)cc(C(N)=O)c1N 146148932 1169228536 /nfs/dbraw/zinc/22/85/36/1169228536.db2.gz IDTPZHAYLYZIDP-UHFFFAOYSA-N 0 0 175.191 0.548 20 30 ACEDRN CCC(=NN[C@H](C)CO)c1cn[nH]c1 789024804 674010027 /nfs/dbraw/zinc/01/00/27/674010027.db2.gz ZUSDJQVNZIOLKM-SSDOTTSWSA-N 0 0 196.254 0.494 20 30 ACEDRN CCC(=NN[C@@H](C)CO)c1cn[nH]c1 789024812 674010080 /nfs/dbraw/zinc/01/00/80/674010080.db2.gz ZUSDJQVNZIOLKM-ZETCQYMHSA-N 0 0 196.254 0.494 20 30 ACEDRN CCC(=NOCC(N)=O)c1cn[nH]c1 789038396 674010100 /nfs/dbraw/zinc/01/01/00/674010100.db2.gz WPTKWFPBRGQHFU-UHFFFAOYSA-N 0 0 196.210 0.026 20 30 ACEDRN CC(=NOCC(N)=O)c1coc(C)n1 789037967 674010120 /nfs/dbraw/zinc/01/01/20/674010120.db2.gz SUKAXNNOROBOHY-UHFFFAOYSA-N 0 0 197.194 0.209 20 30 ACEDRN CC#CC(=O)NCCc1ccnn1C 788317425 674010175 /nfs/dbraw/zinc/01/01/75/674010175.db2.gz YVPWWRWQPFWLNQ-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)O[C@H](C2CC2)C1 792494524 674010371 /nfs/dbraw/zinc/01/03/71/674010371.db2.gz WLRYJTPMCHWVLN-SCZZXKLOSA-N 0 0 193.246 0.646 20 30 ACEDRN C#CC(=O)N1C[C@H](C)O[C@@H](C2CC2)C1 792494525 674010372 /nfs/dbraw/zinc/01/03/72/674010372.db2.gz WLRYJTPMCHWVLN-WCBMZHEXSA-N 0 0 193.246 0.646 20 30 ACEDRN C=C(CC)COC(=O)c1cnn(C)n1 792518897 674010381 /nfs/dbraw/zinc/01/03/81/674010381.db2.gz LGJMFVJAOQKTLM-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN Cn1ncc(C(=O)OCCCC#N)n1 792519540 674010383 /nfs/dbraw/zinc/01/03/83/674010383.db2.gz QEUIHWNHABXWDC-UHFFFAOYSA-N 0 0 194.194 0.276 20 30 ACEDRN C#CC(=O)N1C[C@H](C)O[C@H](C2CC2)C1 792494526 674010386 /nfs/dbraw/zinc/01/03/86/674010386.db2.gz WLRYJTPMCHWVLN-WPRPVWTQSA-N 0 0 193.246 0.646 20 30 ACEDRN C#CC(=O)N1C[C@H](C2CC2)O[C@H](C)C1 792494523 674010395 /nfs/dbraw/zinc/01/03/95/674010395.db2.gz WLRYJTPMCHWVLN-PSASIEDQSA-N 0 0 193.246 0.646 20 30 ACEDRN CC#CC(=O)Nc1c(C)c(C)nn1C 801152841 674010753 /nfs/dbraw/zinc/01/07/53/674010753.db2.gz JVKJRCOTULJZRL-UHFFFAOYSA-N 0 0 191.234 0.999 20 30 ACEDRN C#CCN(CC#N)Cc1cc(C)no1 799200724 674010796 /nfs/dbraw/zinc/01/07/96/674010796.db2.gz JQUIFVSOJKZVRS-UHFFFAOYSA-N 0 0 189.218 0.942 20 30 ACEDRN C#CCN(CC#N)CCCC(=O)OC 799201120 674010836 /nfs/dbraw/zinc/01/08/36/674010836.db2.gz YBXAPBXRMWXFRS-UHFFFAOYSA-N 0 0 194.234 0.398 20 30 ACEDRN C#CCN(CC#N)CCC(=O)C1CC1 799200749 674010861 /nfs/dbraw/zinc/01/08/61/674010861.db2.gz JVHSOPHHYAKTGW-UHFFFAOYSA-N 0 0 190.246 0.814 20 30 ACEDRN C#CCN(CC#N)CCC1OCCO1 799201136 674010865 /nfs/dbraw/zinc/01/08/65/674010865.db2.gz YZUSFDFZHZOSHC-UHFFFAOYSA-N 0 0 194.234 0.208 20 30 ACEDRN C#CCN(CC#N)Cc1nc(C)no1 799201021 674010886 /nfs/dbraw/zinc/01/08/86/674010886.db2.gz SXVMEFZWUUVIBQ-UHFFFAOYSA-N 0 0 190.206 0.337 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1cnn(C)c1 801160711 674010913 /nfs/dbraw/zinc/01/09/13/674010913.db2.gz NFQXGNUMSQXPGR-MRVPVSSYSA-N 0 0 191.234 0.621 20 30 ACEDRN C#CCN(CC#N)CCOCCOC 799200030 674010941 /nfs/dbraw/zinc/01/09/41/674010941.db2.gz VRKCNKFODFAPRG-UHFFFAOYSA-N 0 0 196.250 0.108 20 30 ACEDRN CC#CC(=O)N[C@H](CC)C[C@@H](C)CO 801170005 674010945 /nfs/dbraw/zinc/01/09/45/674010945.db2.gz GUGWCXLZFHTANU-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)NCCC(=O)OCCC 801152999 674010954 /nfs/dbraw/zinc/01/09/54/674010954.db2.gz NKCIBQFKULNNGB-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCN(CC#N)C[C@@H](O)CCC=C 799200839 674010956 /nfs/dbraw/zinc/01/09/56/674010956.db2.gz NDAGRTWXSQNTKY-NSHDSACASA-N 0 0 192.262 0.772 20 30 ACEDRN C#CCN(CC#N)Cc1cc(C)on1 799201046 674010958 /nfs/dbraw/zinc/01/09/58/674010958.db2.gz VZMOSUFCNZNGAR-UHFFFAOYSA-N 0 0 189.218 0.942 20 30 ACEDRN C#CCN(CC#N)C[C@H](O)CCC=C 799200836 674010959 /nfs/dbraw/zinc/01/09/59/674010959.db2.gz NDAGRTWXSQNTKY-LLVKDONJSA-N 0 0 192.262 0.772 20 30 ACEDRN C#CCN(CC#N)Cc1ccn(C)n1 799199947 674010960 /nfs/dbraw/zinc/01/09/60/674010960.db2.gz RJEHHHFXRPUHFM-UHFFFAOYSA-N 0 0 188.234 0.379 20 30 ACEDRN C#CCN(CC#N)CCCCCCO 799199651 674010961 /nfs/dbraw/zinc/01/09/61/674010961.db2.gz AGVFUIVKPFUXQP-UHFFFAOYSA-N 0 0 194.278 0.998 20 30 ACEDRN C=CCN1CCN(CN(C)OC)C1=O 839961119 674016835 /nfs/dbraw/zinc/01/68/35/674016835.db2.gz UXZBKAYHIFXXNZ-UHFFFAOYSA-N 0 0 199.254 0.361 20 30 ACEDRN CC(C)COCn1cnc(C#N)n1 714538664 674017470 /nfs/dbraw/zinc/01/74/70/674017470.db2.gz SPHAYVMQYMXUOP-UHFFFAOYSA-N 0 0 180.211 0.780 20 30 ACEDRN C#C[C@@H](C)NCc1cn(CCC)nn1 714433533 674017623 /nfs/dbraw/zinc/01/76/23/674017623.db2.gz LIUFVQHXKUZFDQ-SECBINFHSA-N 0 0 192.266 0.799 20 30 ACEDRN COc1ccccc1C=NNCCO 714560631 674017721 /nfs/dbraw/zinc/01/77/21/674017721.db2.gz OJPCMRGSRCMPNQ-UHFFFAOYSA-N 0 0 194.234 0.611 20 30 ACEDRN C#C[C@H](C)NCc1cn(CCC)nn1 714433544 674017734 /nfs/dbraw/zinc/01/77/34/674017734.db2.gz LIUFVQHXKUZFDQ-VIFPVBQESA-N 0 0 192.266 0.799 20 30 ACEDRN CCCn1cc(CNCCC#N)nn1 714434076 674017829 /nfs/dbraw/zinc/01/78/29/674017829.db2.gz MJTZXYXWCPZHIW-UHFFFAOYSA-N 0 0 193.254 0.691 20 30 ACEDRN C=CCNCc1cn(CCC)nn1 714433041 674017899 /nfs/dbraw/zinc/01/78/99/674017899.db2.gz IQZKJGRSSXUJFO-UHFFFAOYSA-N 0 0 180.255 0.964 20 30 ACEDRN OCCNN=Cc1ccc(O)cc1O 714413086 674018008 /nfs/dbraw/zinc/01/80/08/674018008.db2.gz XUQVDXIKUIBEIZ-UHFFFAOYSA-N 0 0 196.206 0.014 20 30 ACEDRN C#CCNC(=O)Cn1cc(C)nc1C 715093658 674020231 /nfs/dbraw/zinc/02/02/31/674020231.db2.gz ZDPQGTNCIBWYAC-UHFFFAOYSA-N 0 0 191.234 0.249 20 30 ACEDRN CC1(C)OC[C@H](CNCCC#N)O1 715140601 674020430 /nfs/dbraw/zinc/02/04/30/674020430.db2.gz HTWGKUPRIRVHFR-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN N#CCN1C[C@@H]2[C@H](C1)C2(F)F 715406605 674021029 /nfs/dbraw/zinc/02/10/29/674021029.db2.gz YKLWZZVBPDRGLB-OLQVQODUSA-N 0 0 158.151 0.707 20 30 ACEDRN C#CC(=O)N1CCC(C(C)(C)O)CC1 716384568 674024901 /nfs/dbraw/zinc/02/49/01/674024901.db2.gz UYITYWFJFOCQMM-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)Cc1cn(C)nc1C 716441377 674024945 /nfs/dbraw/zinc/02/49/45/674024945.db2.gz ISUANFYAFZNCMJ-UHFFFAOYSA-N 0 0 177.251 0.794 20 30 ACEDRN CC#CC(=O)NCCC1(C)OCCO1 715889042 674023217 /nfs/dbraw/zinc/02/32/17/674023217.db2.gz KKOROFRZIAUHCL-UHFFFAOYSA-N 0 0 197.234 0.279 20 30 ACEDRN C=C[C@](C)(O)c1cn(CC)nn1 715978202 674023731 /nfs/dbraw/zinc/02/37/31/674023731.db2.gz VGPDROSURBDKRZ-QMMMGPOBSA-N 0 0 167.212 0.692 20 30 ACEDRN C#CC(=O)N[C@@H]1CCCC12OCCO2 716043987 674024082 /nfs/dbraw/zinc/02/40/82/674024082.db2.gz ZREGFIWRWQEFSQ-MRVPVSSYSA-N 0 0 195.218 0.031 20 30 ACEDRN C=C[C@@](C)(O)c1cn(CC)nn1 715978194 674024181 /nfs/dbraw/zinc/02/41/81/674024181.db2.gz VGPDROSURBDKRZ-MRVPVSSYSA-N 0 0 167.212 0.692 20 30 ACEDRN C#CC(=O)N[C@H]1CCCC12OCCO2 716043989 674024228 /nfs/dbraw/zinc/02/42/28/674024228.db2.gz ZREGFIWRWQEFSQ-QMMMGPOBSA-N 0 0 195.218 0.031 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1cn(C)nn1 715925086 674024253 /nfs/dbraw/zinc/02/42/53/674024253.db2.gz YUGWPEBRBHBOKS-JGVFFNPUSA-N 0 0 196.254 0.013 20 30 ACEDRN CC(C)(O)C1CCN(CC#N)CC1 716311289 674024268 /nfs/dbraw/zinc/02/42/68/674024268.db2.gz NRKVJWRMKLWBCU-UHFFFAOYSA-N 0 0 182.267 0.993 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1cn(C)nn1 715925085 674024377 /nfs/dbraw/zinc/02/43/77/674024377.db2.gz YUGWPEBRBHBOKS-HTQZYQBOSA-N 0 0 196.254 0.013 20 30 ACEDRN C#CC(=O)N(C)CCCF 716724903 674025361 /nfs/dbraw/zinc/02/53/61/674025361.db2.gz FECRIURQSWMEJA-UHFFFAOYSA-N 0 0 143.161 0.438 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CCCF 716683412 674025448 /nfs/dbraw/zinc/02/54/48/674025448.db2.gz BJFJESDAEBZAFP-ZETCQYMHSA-N 0 0 172.203 0.964 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CCCF 716683410 674025532 /nfs/dbraw/zinc/02/55/32/674025532.db2.gz BJFJESDAEBZAFP-SSDOTTSWSA-N 0 0 172.203 0.964 20 30 ACEDRN CN(CCCF)C(=O)CC#N 716686244 674025676 /nfs/dbraw/zinc/02/56/76/674025676.db2.gz PROHXBVULZRVKR-UHFFFAOYSA-N 0 0 158.176 0.718 20 30 ACEDRN C#CC(=O)N[C@@H](CCC)CCO 716799356 674026117 /nfs/dbraw/zinc/02/61/17/674026117.db2.gz YTADNKPDDKWWBI-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CO[C@@H](C)CN(C)C(=O)NCCC#N 807185384 674027489 /nfs/dbraw/zinc/02/74/89/674027489.db2.gz NJMSFGGZTWJVOO-QMMMGPOBSA-N 0 0 199.254 0.576 20 30 ACEDRN C#CCNC(=O)NCc1ccncc1 807011901 674027328 /nfs/dbraw/zinc/02/73/28/674027328.db2.gz LAZDWJPHQBTDAS-UHFFFAOYSA-N 0 0 189.218 0.514 20 30 ACEDRN C#CCNC(=O)NCCc1ccco1 807012953 674027386 /nfs/dbraw/zinc/02/73/86/674027386.db2.gz ZHHPLPDFTVGUFA-UHFFFAOYSA-N 0 0 192.218 0.755 20 30 ACEDRN CO[C@H](C)CN(C)C(=O)NCCC#N 807185383 674027461 /nfs/dbraw/zinc/02/74/61/674027461.db2.gz NJMSFGGZTWJVOO-MRVPVSSYSA-N 0 0 199.254 0.576 20 30 ACEDRN C#Cc1cncc(C(=O)NCCF)c1 807462786 674027800 /nfs/dbraw/zinc/02/78/00/674027800.db2.gz RPGWWSMRYYGHGL-UHFFFAOYSA-N 0 0 192.193 0.762 20 30 ACEDRN O=C(NO)C(=O)c1ccccc1 148542955 1169245502 /nfs/dbraw/zinc/24/55/02/1169245502.db2.gz CJJXBVHJNDUGDC-UHFFFAOYSA-N 0 0 165.148 0.375 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)C[C@H](C)O 831996883 674032773 /nfs/dbraw/zinc/03/27/73/674032773.db2.gz RZHUVVYQFOQHEB-UWVGGRQHSA-N 0 0 197.278 0.921 20 30 ACEDRN C=C[C@H](O)C(=O)OCCOCCC#N 815249527 674028568 /nfs/dbraw/zinc/02/85/68/674028568.db2.gz KIPBDZAQPKZITO-QMMMGPOBSA-N 0 0 199.206 0.007 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cc(C=O)c[nH]1 815254965 674028639 /nfs/dbraw/zinc/02/86/39/674028639.db2.gz DWWDTLZRQVANBQ-ZCFIWIBFSA-N 0 0 192.174 0.896 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCOCCC#N 815249518 674028672 /nfs/dbraw/zinc/02/86/72/674028672.db2.gz KIPBDZAQPKZITO-MRVPVSSYSA-N 0 0 199.206 0.007 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cc(C=O)c[nH]1 815254964 674028692 /nfs/dbraw/zinc/02/86/92/674028692.db2.gz DWWDTLZRQVANBQ-LURJTMIESA-N 0 0 192.174 0.896 20 30 ACEDRN C=CCOCCOC(=O)c1cn[nH]n1 815246409 674028704 /nfs/dbraw/zinc/02/87/04/674028704.db2.gz WBWYZEYVNLFGGB-UHFFFAOYSA-N 0 0 197.194 0.164 20 30 ACEDRN CON=CC(=O)N[C@H](C)c1ncc[nH]1 816719396 674029176 /nfs/dbraw/zinc/02/91/76/674029176.db2.gz YLVOQIFAMVSJSG-ZCFIWIBFSA-N 0 0 196.210 0.219 20 30 ACEDRN CON=CC(=O)NCc1ocnc1C 816707070 674029235 /nfs/dbraw/zinc/02/92/35/674029235.db2.gz WUFFEDVPWDWQGG-UHFFFAOYSA-N 0 0 197.194 0.231 20 30 ACEDRN C=C[C@H](O)C(=O)NCCOC1CCC1 829087905 674032344 /nfs/dbraw/zinc/03/23/44/674032344.db2.gz QWGHEBAINXRBMZ-VIFPVBQESA-N 0 0 199.250 0.219 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 840347665 674029743 /nfs/dbraw/zinc/02/97/43/674029743.db2.gz WLQQTRKKOIYNBK-RNFRBKRXSA-N 0 0 196.206 0.180 20 30 ACEDRN CC#CC(=O)N1CC2(CCOC2)C1 819384957 674029843 /nfs/dbraw/zinc/02/98/43/674029843.db2.gz UNMKWQNMHKXMPK-UHFFFAOYSA-N 0 0 179.219 0.259 20 30 ACEDRN CCn1nc(C)c(CNCCC#N)n1 819381256 674029965 /nfs/dbraw/zinc/02/99/65/674029965.db2.gz WYZYEPPKBCLKCI-UHFFFAOYSA-N 0 0 193.254 0.610 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC2(CCOC2)C1 819392272 674030228 /nfs/dbraw/zinc/03/02/28/674030228.db2.gz XUOAPZVAGXRAFL-MRVPVSSYSA-N 0 0 194.234 0.395 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC2(CCOC2)C1 819392273 674030237 /nfs/dbraw/zinc/03/02/37/674030237.db2.gz XUOAPZVAGXRAFL-QMMMGPOBSA-N 0 0 194.234 0.395 20 30 ACEDRN N#CCC(=O)N1CC2(CCOC2)C1 819378539 674030254 /nfs/dbraw/zinc/03/02/54/674030254.db2.gz IOCGMGHKIWISES-UHFFFAOYSA-N 0 0 180.207 0.149 20 30 ACEDRN C=C(C)C(C)(C)C(=O)Nn1cnnc1 819459111 674030319 /nfs/dbraw/zinc/03/03/19/674030319.db2.gz PWQKTXVQBSKSEL-UHFFFAOYSA-N 0 0 194.238 0.951 20 30 ACEDRN C#C[C@@H](C)NCc1nn(CC)nc1C 824364093 674030366 /nfs/dbraw/zinc/03/03/66/674030366.db2.gz QWCSEWWDUNLQPJ-MRVPVSSYSA-N 0 0 192.266 0.718 20 30 ACEDRN C#C[C@H](C)NCc1nn(CC)nc1C 824364094 674030381 /nfs/dbraw/zinc/03/03/81/674030381.db2.gz QWCSEWWDUNLQPJ-QMMMGPOBSA-N 0 0 192.266 0.718 20 30 ACEDRN C=CCCNC(=O)CN1CCOC1=O 824423522 674030706 /nfs/dbraw/zinc/03/07/06/674030706.db2.gz KEIZSNJPPIXYFJ-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN C#CCCCNC(=O)N[C@@H]1CC[C@H]1O 824373236 674030788 /nfs/dbraw/zinc/03/07/88/674030788.db2.gz BORHFNIBNGVQFY-RKDXNWHRSA-N 0 0 196.250 0.222 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CC(C)=NO1 825051334 674031051 /nfs/dbraw/zinc/03/10/51/674031051.db2.gz ZQGNXGRVGOLFDL-JGVFFNPUSA-N 0 0 195.222 0.570 20 30 ACEDRN CCC(=O)C(=O)N=c1sccn1C 825059365 674031277 /nfs/dbraw/zinc/03/12/77/674031277.db2.gz XTPYEDVXMIVSRD-LURJTMIESA-N 0 0 198.247 0.061 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CC(C)=NO1 825051332 674031283 /nfs/dbraw/zinc/03/12/83/674031283.db2.gz ZQGNXGRVGOLFDL-HTQZYQBOSA-N 0 0 195.222 0.570 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CC(C)=NO1 825051335 674031302 /nfs/dbraw/zinc/03/13/02/674031302.db2.gz ZQGNXGRVGOLFDL-SFYZADRCSA-N 0 0 195.222 0.570 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CC(C)=NO1 825051337 674031312 /nfs/dbraw/zinc/03/13/12/674031312.db2.gz ZQGNXGRVGOLFDL-YUMQZZPRSA-N 0 0 195.222 0.570 20 30 ACEDRN CCC(=O)C(=O)N=c1sccn1C 825059366 674031315 /nfs/dbraw/zinc/03/13/15/674031315.db2.gz XTPYEDVXMIVSRD-ZCFIWIBFSA-N 0 0 198.247 0.061 20 30 ACEDRN C#Cc1cnc(N[C@H]2CCOC2)nc1 827802766 674031445 /nfs/dbraw/zinc/03/14/45/674031445.db2.gz FXVYYTYCKCTIGZ-VIFPVBQESA-N 0 0 189.218 0.659 20 30 ACEDRN C#CCCCNC(=O)[C@@H](O)C1CC1 828995164 674031894 /nfs/dbraw/zinc/03/18/94/674031894.db2.gz OBDKDJKJSIANCK-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCC(=C)C 828988227 674031969 /nfs/dbraw/zinc/03/19/69/674031969.db2.gz SUMBTCVSMPHOOO-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CC=C 828988446 674032020 /nfs/dbraw/zinc/03/20/20/674032020.db2.gz XJZCIXUHJZIFEA-VIFPVBQESA-N 0 0 181.235 0.669 20 30 ACEDRN C#CCCCNC(=O)[C@@H](O)C=C 828995101 674032026 /nfs/dbraw/zinc/03/20/26/674032026.db2.gz MOJHZXPXBVWQHB-QMMMGPOBSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCCCNC(=O)Cc1ncc[nH]1 828995862 674032083 /nfs/dbraw/zinc/03/20/83/674032083.db2.gz WQQZCWVDLDZITB-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CC(C)=NO1 828994875 674032105 /nfs/dbraw/zinc/03/21/05/674032105.db2.gz KHVHHGFYZOTGAD-SECBINFHSA-N 0 0 194.234 0.681 20 30 ACEDRN C#CCCCNC(=O)[C@H](O)C=C 828995100 674032189 /nfs/dbraw/zinc/03/21/89/674032189.db2.gz MOJHZXPXBVWQHB-MRVPVSSYSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCCCNC(=O)[C@H](O)C1CC1 828995162 674032193 /nfs/dbraw/zinc/03/21/93/674032193.db2.gz OBDKDJKJSIANCK-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCOC1CCC1 829087903 674032264 /nfs/dbraw/zinc/03/22/64/674032264.db2.gz QWGHEBAINXRBMZ-SECBINFHSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C(C)CNC(=O)CC1(O)CCC1 828988452 674032323 /nfs/dbraw/zinc/03/23/23/674032323.db2.gz XWSMQJZTWNHNTO-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CC=C 828988445 674032324 /nfs/dbraw/zinc/03/23/24/674032324.db2.gz XJZCIXUHJZIFEA-SECBINFHSA-N 0 0 181.235 0.669 20 30 ACEDRN C#CCCCNC(=O)[C@@](C)(O)C=C 828991268 674032325 /nfs/dbraw/zinc/03/23/25/674032325.db2.gz NYPBNUVLKWPLHP-JTQLQIEISA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCCCNC(=O)[C@](C)(O)C=C 828991273 674032335 /nfs/dbraw/zinc/03/23/35/674032335.db2.gz NYPBNUVLKWPLHP-SNVBAGLBSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCC(=C)C 828988228 674032371 /nfs/dbraw/zinc/03/23/71/674032371.db2.gz SUMBTCVSMPHOOO-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CC(C)=NO1 828994876 674032372 /nfs/dbraw/zinc/03/23/72/674032372.db2.gz KHVHHGFYZOTGAD-VIFPVBQESA-N 0 0 194.234 0.681 20 30 ACEDRN C=CCN(C)C(=O)CC1(O)CCC1 828988619 674032385 /nfs/dbraw/zinc/03/23/85/674032385.db2.gz ZYOJLPXISUULIY-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CC(C)=NO1 829983121 674032510 /nfs/dbraw/zinc/03/25/10/674032510.db2.gz YDYVIVQOBONQMB-POYBYMJQSA-N 0 0 182.223 0.842 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1ncc[nH]1 829982567 674032538 /nfs/dbraw/zinc/03/25/38/674032538.db2.gz SIZLANWUWIWCBR-ZETCQYMHSA-N 0 0 179.223 0.643 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CC(C)=NO1 829983120 674032554 /nfs/dbraw/zinc/03/25/54/674032554.db2.gz YDYVIVQOBONQMB-HTRCEHHLSA-N 0 0 182.223 0.842 20 30 ACEDRN C=C[C@H](C)NC(=O)C[C@H]1CCC(=O)N1 829981370 674032579 /nfs/dbraw/zinc/03/25/79/674032579.db2.gz CZDWABJITHNWEX-JGVFFNPUSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CC(C)=NO1 829983123 674032601 /nfs/dbraw/zinc/03/26/01/674032601.db2.gz YDYVIVQOBONQMB-XPUUQOCRSA-N 0 0 182.223 0.842 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CC(C)=NO1 829983122 674032606 /nfs/dbraw/zinc/03/26/06/674032606.db2.gz YDYVIVQOBONQMB-SVRRBLITSA-N 0 0 182.223 0.842 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1ncc[nH]1 829982565 674032621 /nfs/dbraw/zinc/03/26/21/674032621.db2.gz SIZLANWUWIWCBR-SSDOTTSWSA-N 0 0 179.223 0.643 20 30 ACEDRN C=C[C@H](C)NC(=O)C[C@@H]1CCC(=O)N1 829981372 674032629 /nfs/dbraw/zinc/03/26/29/674032629.db2.gz CZDWABJITHNWEX-YUMQZZPRSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@@H](C)NC(=O)C[C@H]1CCC(=O)N1 829981369 674032633 /nfs/dbraw/zinc/03/26/33/674032633.db2.gz CZDWABJITHNWEX-HTQZYQBOSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@@H](C)NC(=O)C[C@@H]1CCC(=O)N1 829981371 674032665 /nfs/dbraw/zinc/03/26/65/674032665.db2.gz CZDWABJITHNWEX-SFYZADRCSA-N 0 0 196.250 0.346 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](C)C[C@@H](C)O 831996882 674033049 /nfs/dbraw/zinc/03/30/49/674033049.db2.gz RZHUVVYQFOQHEB-NXEZZACHSA-N 0 0 197.278 0.921 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)C[C@@H](C)O 831996884 674033062 /nfs/dbraw/zinc/03/30/62/674033062.db2.gz RZHUVVYQFOQHEB-VHSXEESVSA-N 0 0 197.278 0.921 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](C)C[C@H](C)O 831996885 674033095 /nfs/dbraw/zinc/03/30/95/674033095.db2.gz RZHUVVYQFOQHEB-ZJUUUORDSA-N 0 0 197.278 0.921 20 30 ACEDRN O=C(C#CC1CC1)NC[C@H]1C[C@H](O)C1 834746764 674033395 /nfs/dbraw/zinc/03/33/95/674033395.db2.gz VIGILAUARRHJCB-MGCOHNPYSA-N 0 0 193.246 0.287 20 30 ACEDRN C=CCOCC(=O)NC[C@H]1C[C@H](O)C1 834770184 674033382 /nfs/dbraw/zinc/03/33/82/674033382.db2.gz GFKXOXQYXBIYOZ-KYZUINATSA-N 0 0 199.250 0.076 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H]1C[C@H](O)C1 834746987 674033516 /nfs/dbraw/zinc/03/35/16/674033516.db2.gz YKBOVZWJEGAFHN-MGCOHNPYSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCCCC(=O)NC[C@H]1C[C@H](O)C1 834754023 674033577 /nfs/dbraw/zinc/03/35/77/674033577.db2.gz KYPSNIRVRSQZMB-MGCOHNPYSA-N 0 0 195.262 0.677 20 30 ACEDRN CC(C)C#CC(=O)NCCCCCO 834736838 674033656 /nfs/dbraw/zinc/03/36/56/674033656.db2.gz YABJLSOIGLFJKS-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN N#CCCSCc1nnc[nH]1 149825200 1169252125 /nfs/dbraw/zinc/25/21/25/1169252125.db2.gz GXAJQGUTRHXZPH-UHFFFAOYSA-N 0 0 168.225 0.952 20 30 ACEDRN C#C[C@H](CC)OC(=O)c1ccn(C)n1 835310641 674033949 /nfs/dbraw/zinc/03/39/49/674033949.db2.gz XGQVPLRTLVGGMS-MRVPVSSYSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@@H](CC)OC(=O)c1ccn(C)n1 835310644 674033959 /nfs/dbraw/zinc/03/39/59/674033959.db2.gz XGQVPLRTLVGGMS-QMMMGPOBSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@H](CC)OC(=O)c1cncn1C 835312035 674034003 /nfs/dbraw/zinc/03/40/03/674034003.db2.gz ZSMXQXPGXMUUFQ-MRVPVSSYSA-N 0 0 192.218 0.989 20 30 ACEDRN C#CCO[C@H](C)C(=O)O[C@@H](C#C)CC 835312000 674034079 /nfs/dbraw/zinc/03/40/79/674034079.db2.gz ZBIUOVNDIIQVAU-ZJUUUORDSA-N 0 0 194.230 0.980 20 30 ACEDRN C#C[C@@H](CC)OC(=O)c1cncn1C 835312036 674034122 /nfs/dbraw/zinc/03/41/22/674034122.db2.gz ZSMXQXPGXMUUFQ-QMMMGPOBSA-N 0 0 192.218 0.989 20 30 ACEDRN C#CCO[C@@H](C)C(=O)O[C@@H](C#C)CC 835311996 674034168 /nfs/dbraw/zinc/03/41/68/674034168.db2.gz ZBIUOVNDIIQVAU-UWVGGRQHSA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCO[C@H](C)C(=O)O[C@H](C#C)CC 835311993 674034183 /nfs/dbraw/zinc/03/41/83/674034183.db2.gz ZBIUOVNDIIQVAU-NXEZZACHSA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCO[C@@H](C)C(=O)O[C@H](C#C)CC 835311998 674034204 /nfs/dbraw/zinc/03/42/04/674034204.db2.gz ZBIUOVNDIIQVAU-VHSXEESVSA-N 0 0 194.230 0.980 20 30 ACEDRN O=C(C[C@@H]1CC[C@@H]2C[C@H]12)NO 716978696 674034695 /nfs/dbraw/zinc/03/46/95/674034695.db2.gz XAGWBRYCUZWTEB-VQVTYTSYSA-N 0 0 155.197 0.928 20 30 ACEDRN C#CCONC(=O)CCC(C)(C)O 855606953 674039523 /nfs/dbraw/zinc/03/95/23/674039523.db2.gz SSJCXTRMYYAIJC-UHFFFAOYSA-N 0 0 185.223 0.219 20 30 ACEDRN N#CCSCC(=O)NC1CC(=O)C1 716982170 674034669 /nfs/dbraw/zinc/03/46/69/674034669.db2.gz SARCBRXMMYVPPZ-UHFFFAOYSA-N 0 0 198.247 0.091 20 30 ACEDRN C#CCONC(=O)CCCF 855606436 674039529 /nfs/dbraw/zinc/03/95/29/674039529.db2.gz IJXRAVWGLWEJIV-UHFFFAOYSA-N 0 0 159.160 0.417 20 30 ACEDRN O=C(C[C@@H]1CC[C@H]2C[C@@H]12)NO 716978694 674034861 /nfs/dbraw/zinc/03/48/61/674034861.db2.gz XAGWBRYCUZWTEB-LYFYHCNISA-N 0 0 155.197 0.928 20 30 ACEDRN C#CCONC(=O)C#CC(C)(C)C 855606791 674039546 /nfs/dbraw/zinc/03/95/46/674039546.db2.gz PNFLWCQBQDYCNL-UHFFFAOYSA-N 0 0 179.219 0.717 20 30 ACEDRN C#CCONC(=O)C1CC2(CC2)C1 855606273 674039562 /nfs/dbraw/zinc/03/95/62/674039562.db2.gz JGJBHHGDTDNZKH-UHFFFAOYSA-N 0 0 179.219 0.858 20 30 ACEDRN C#CCONC(=O)c1cn(CC)cn1 855606844 674039565 /nfs/dbraw/zinc/03/95/65/674039565.db2.gz PQWYFPKMZJBODC-UHFFFAOYSA-N 0 0 193.206 0.198 20 30 ACEDRN C#CCCOC(=O)NC/C=C/CO 859219616 674040282 /nfs/dbraw/zinc/04/02/82/674040282.db2.gz CRIUYCQCKRQAEZ-SNAWJCMRSA-N 0 0 183.207 0.284 20 30 ACEDRN C#CCOCCn1cc(F)ccc1=O 853692394 674038224 /nfs/dbraw/zinc/03/82/24/674038224.db2.gz VHOFUBVUGFNWOR-UHFFFAOYSA-N 0 0 195.193 0.637 20 30 ACEDRN C#CCCNC(=O)c1ccn(CC)n1 843549645 674035992 /nfs/dbraw/zinc/03/59/92/674035992.db2.gz UZGBAHXTMSSGGU-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN Cc1nonc1CN1CC(C)(C#N)C1 846881652 674036359 /nfs/dbraw/zinc/03/63/59/674036359.db2.gz AIZLMJJLPOFOTM-UHFFFAOYSA-N 0 0 192.222 0.724 20 30 ACEDRN CC(C)(CO)C(=O)NCCC#N 847968798 674036676 /nfs/dbraw/zinc/03/66/76/674036676.db2.gz OPYCOOHEISUCKE-UHFFFAOYSA-N 0 0 170.212 0.035 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C(C)(C)CO 847894222 674036702 /nfs/dbraw/zinc/03/67/02/674036702.db2.gz HYWVXOJFEBIDPV-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C(C)(C)CO 847894223 674036703 /nfs/dbraw/zinc/03/67/03/674036703.db2.gz HYWVXOJFEBIDPV-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CCC(CC)(CO)C(=O)NCCC#N 847968737 674036704 /nfs/dbraw/zinc/03/67/04/674036704.db2.gz NRSMVOROHRRZRV-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN COc1ccc(C(=O)NCCC#N)o1 847968841 674036707 /nfs/dbraw/zinc/03/67/07/674036707.db2.gz QGCDZFRGTFTGMT-UHFFFAOYSA-N 0 0 194.190 0.932 20 30 ACEDRN CC(C)(C#N)CCOC(=O)CO 847902540 674036716 /nfs/dbraw/zinc/03/67/16/674036716.db2.gz XFTOBYPAVPEHPD-UHFFFAOYSA-N 0 0 171.196 0.462 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C(C)(C)CO 847897275 674036721 /nfs/dbraw/zinc/03/67/21/674036721.db2.gz WJWCAAOLUAPKCQ-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN COCCON=C(C)Cn1cncn1 853313960 674037545 /nfs/dbraw/zinc/03/75/45/674037545.db2.gz IGIMLSKZIAPBIB-UHFFFAOYSA-N 0 0 198.226 0.317 20 30 ACEDRN CC(=NNC1CC1)c1c[nH]cn1 853333416 674037643 /nfs/dbraw/zinc/03/76/43/674037643.db2.gz LAZRLEORHCWVRB-UHFFFAOYSA-N 0 0 164.212 0.886 20 30 ACEDRN CC(=NN[C@H](C)CO)c1c[nH]cn1 853315361 674037650 /nfs/dbraw/zinc/03/76/50/674037650.db2.gz TVAVUIIWHBCUDI-ZCFIWIBFSA-N 0 0 182.227 0.104 20 30 ACEDRN CC(=NNCC(F)F)c1c[nH]cn1 853310622 674037728 /nfs/dbraw/zinc/03/77/28/674037728.db2.gz KGYOOJCLFFJVLW-UHFFFAOYSA-N 0 0 188.181 0.988 20 30 ACEDRN COCCON=C(C)c1c[nH]cn1 853313387 674037788 /nfs/dbraw/zinc/03/77/88/674037788.db2.gz CIXJWIMDKHVRRK-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN COCCON=Cc1cnc(C)n1C 853314892 674037821 /nfs/dbraw/zinc/03/78/21/674037821.db2.gz POSRPWSKPKTUMX-UHFFFAOYSA-N 0 0 197.238 0.725 20 30 ACEDRN Cc1ncc(C=NN[C@H](C)CO)n1C 853314634 674037834 /nfs/dbraw/zinc/03/78/34/674037834.db2.gz MCFRTRBYXGXQCH-SSDOTTSWSA-N 0 0 196.254 0.033 20 30 ACEDRN Cc1ncc(C=NN[C@@H](C)CO)n1C 853314652 674037876 /nfs/dbraw/zinc/03/78/76/674037876.db2.gz MCFRTRBYXGXQCH-ZETCQYMHSA-N 0 0 196.254 0.033 20 30 ACEDRN Cc1nc(C=NN[C@@H](C)CO)[nH]c1C 853316400 674037887 /nfs/dbraw/zinc/03/78/87/674037887.db2.gz PKAIUUBUKOUQCZ-LURJTMIESA-N 0 0 196.254 0.331 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1c[nH]cn1 853315360 674037896 /nfs/dbraw/zinc/03/78/96/674037896.db2.gz TVAVUIIWHBCUDI-LURJTMIESA-N 0 0 182.227 0.104 20 30 ACEDRN C=C(Cl)CON=C(N)CCO 853687928 674038062 /nfs/dbraw/zinc/03/80/62/674038062.db2.gz ZIIZQVXRMWAPOG-UHFFFAOYSA-N 0 0 178.619 0.620 20 30 ACEDRN C#CCOCCOc1cnn(CC)c1 853694210 674038078 /nfs/dbraw/zinc/03/80/78/674038078.db2.gz XQUQYCGHBCAIBM-UHFFFAOYSA-N 0 0 194.234 0.932 20 30 ACEDRN C=C[C@H]([NH2+]CCCF)C(=O)[O-] 378945673 971587189 /nfs/dbraw/zinc/58/71/89/971587189.db2.gz LRBSZODOXHWCEK-LURJTMIESA-N 0 0 161.176 0.575 20 30 ACEDRN C#CCOCCn1ccnc1C(C)=O 853694275 674038219 /nfs/dbraw/zinc/03/82/19/674038219.db2.gz NIWXCICNGSAHEJ-UHFFFAOYSA-N 0 0 192.218 0.736 20 30 ACEDRN N#Cc1ncn(Cc2ccno2)c1C#N 156262510 1169256881 /nfs/dbraw/zinc/25/68/81/1169256881.db2.gz QFGJDTZJXRRRGR-UHFFFAOYSA-N 0 0 199.173 0.663 20 30 ACEDRN CC1=NO[C@@H](CNC(=O)[C@H](C)C#N)C1 854797814 674038681 /nfs/dbraw/zinc/03/86/81/674038681.db2.gz WIOVZNGFAAITFK-HTRCEHHLSA-N 0 0 195.222 0.427 20 30 ACEDRN C=C[C@@H]([NH2+]CCCF)C(=O)[O-] 378945674 971587740 /nfs/dbraw/zinc/58/77/40/971587740.db2.gz LRBSZODOXHWCEK-ZCFIWIBFSA-N 0 0 161.176 0.575 20 30 ACEDRN CC1=NO[C@@H](CNC(=O)[C@@H](C)C#N)C1 854797816 674038881 /nfs/dbraw/zinc/03/88/81/674038881.db2.gz WIOVZNGFAAITFK-POYBYMJQSA-N 0 0 195.222 0.427 20 30 ACEDRN CC1=NO[C@H](CNC(=O)[C@H](C)C#N)C1 854797817 674038898 /nfs/dbraw/zinc/03/88/98/674038898.db2.gz WIOVZNGFAAITFK-SVRRBLITSA-N 0 0 195.222 0.427 20 30 ACEDRN CC1=NO[C@H](CNC(=O)[C@@H](C)C#N)C1 854797819 674039038 /nfs/dbraw/zinc/03/90/38/674039038.db2.gz WIOVZNGFAAITFK-XPUUQOCRSA-N 0 0 195.222 0.427 20 30 ACEDRN CC1=NO[C@H](CNC(=O)CC#N)C1 854801072 674039086 /nfs/dbraw/zinc/03/90/86/674039086.db2.gz RKMCCZHCYONYJY-ZETCQYMHSA-N 0 0 181.195 0.181 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CC(C)=NO1 854803261 674039121 /nfs/dbraw/zinc/03/91/21/674039121.db2.gz HHZCCHCQTYELBV-QMMMGPOBSA-N 0 0 180.207 0.291 20 30 ACEDRN CC#CC(=O)NC[C@H]1CC(C)=NO1 854803260 674039128 /nfs/dbraw/zinc/03/91/28/674039128.db2.gz HHZCCHCQTYELBV-MRVPVSSYSA-N 0 0 180.207 0.291 20 30 ACEDRN CC1=NO[C@@H](CNC(=O)CC#N)C1 854801071 674039135 /nfs/dbraw/zinc/03/91/35/674039135.db2.gz RKMCCZHCYONYJY-SSDOTTSWSA-N 0 0 181.195 0.181 20 30 ACEDRN C#CCONC(=O)/C=C/OCC 855606658 674039314 /nfs/dbraw/zinc/03/93/14/674039314.db2.gz MSSAUSQPDSYAIO-FNORWQNLSA-N 0 0 169.180 0.218 20 30 ACEDRN C#CCONC(=O)C[C@H](O)CCC 855606686 674039321 /nfs/dbraw/zinc/03/93/21/674039321.db2.gz NWWXGPXYWZHZQJ-MRVPVSSYSA-N 0 0 185.223 0.219 20 30 ACEDRN C#CCONC(=O)/C(C)=C\C 855606926 674039402 /nfs/dbraw/zinc/03/94/02/674039402.db2.gz RUYLJAQZOMRNAX-ALCCZGGFSA-N 0 0 153.181 0.634 20 30 ACEDRN C#CCO[N-]C(=O)C1([NH+](C)C)CCC1 855606542 674039431 /nfs/dbraw/zinc/03/94/31/674039431.db2.gz KEUCRTNOHAHTAP-UHFFFAOYSA-N 0 0 196.250 0.152 20 30 ACEDRN C#CCONC(=O)/C(C)=C/C 855606927 674039470 /nfs/dbraw/zinc/03/94/70/674039470.db2.gz RUYLJAQZOMRNAX-FNORWQNLSA-N 0 0 153.181 0.634 20 30 ACEDRN C#CCONC(=O)c1conc1CC 855606583 674039513 /nfs/dbraw/zinc/03/95/13/674039513.db2.gz NXNOGIXORRRCTM-UHFFFAOYSA-N 0 0 194.190 0.532 20 30 ACEDRN C#CCONC(=O)/C=C\OCC 855606657 674039489 /nfs/dbraw/zinc/03/94/89/674039489.db2.gz MSSAUSQPDSYAIO-ALCCZGGFSA-N 0 0 169.180 0.218 20 30 ACEDRN C#CCONC(=O)C=C1CCC1 855606634 674039491 /nfs/dbraw/zinc/03/94/91/674039491.db2.gz LZCRVGKRIVCSHU-UHFFFAOYSA-N 0 0 165.192 0.778 20 30 ACEDRN C#CCCOC(=O)N(CC)CCO 859001983 674039716 /nfs/dbraw/zinc/03/97/16/674039716.db2.gz HIEHPXHUBBSCEJ-UHFFFAOYSA-N 0 0 185.223 0.461 20 30 ACEDRN C#CCCOC(=O)NC[C@H](C)O 859002027 674039725 /nfs/dbraw/zinc/03/97/25/674039725.db2.gz IQNFFNLLBGOSGG-ZETCQYMHSA-N 0 0 171.196 0.117 20 30 ACEDRN C#CCCOC(=O)N(CCO)C1CC1 859002936 674039730 /nfs/dbraw/zinc/03/97/30/674039730.db2.gz CCOIYTDJIWJTRY-UHFFFAOYSA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)N1CCC[C@H](O)C1 859002156 674039736 /nfs/dbraw/zinc/03/97/36/674039736.db2.gz MPSKFHNSGCCNCP-VIFPVBQESA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)N[C@@H](CC)CO 859002111 674039756 /nfs/dbraw/zinc/03/97/56/674039756.db2.gz LKIMZJOEYAEOFS-QMMMGPOBSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CCCOC(=O)N(C)CCO 859002429 674039765 /nfs/dbraw/zinc/03/97/65/674039765.db2.gz ZFKDTCDMJAKNNB-UHFFFAOYSA-N 0 0 171.196 0.070 20 30 ACEDRN C#CCCOC(=O)NC[C@@H](C)O 859002026 674039773 /nfs/dbraw/zinc/03/97/73/674039773.db2.gz IQNFFNLLBGOSGG-SSDOTTSWSA-N 0 0 171.196 0.117 20 30 ACEDRN C#CCCOC(=O)N1CCC[C@@H](O)C1 859002155 674039779 /nfs/dbraw/zinc/03/97/79/674039779.db2.gz MPSKFHNSGCCNCP-SECBINFHSA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)N1CCC[C@@H]1CO 859002141 674039784 /nfs/dbraw/zinc/03/97/84/674039784.db2.gz LTKZPRYWYZIXKO-SECBINFHSA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)N[C@H](CC)CO 859002110 674039788 /nfs/dbraw/zinc/03/97/88/674039788.db2.gz LKIMZJOEYAEOFS-MRVPVSSYSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1CCC[C@H]1O 859185765 674039973 /nfs/dbraw/zinc/03/99/73/674039973.db2.gz QBOOOTSOSRYIDH-RKDXNWHRSA-N 0 0 197.234 0.649 20 30 ACEDRN C#CCCOC(=O)N(C)[C@H](C)CCO 859209774 674040058 /nfs/dbraw/zinc/04/00/58/674040058.db2.gz ZVNFKEBQLRYPLK-SECBINFHSA-N 0 0 199.250 0.849 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1CC[C@H]1O 859196640 674040097 /nfs/dbraw/zinc/04/00/97/674040097.db2.gz CFDAAKMBHLWTKC-HTQZYQBOSA-N 0 0 183.207 0.259 20 30 ACEDRN C#CCCOC(=O)N[C@@H](CC)[C@H](C)O 859178723 674040105 /nfs/dbraw/zinc/04/01/05/674040105.db2.gz LDKSIMLYENHOQS-IUCAKERBSA-N 0 0 199.250 0.895 20 30 ACEDRN C#CCCOC(=O)N[C@H]1CO[C@H](C)C1 859203670 674040113 /nfs/dbraw/zinc/04/01/13/674040113.db2.gz DUIVVYZJCVOJPY-RKDXNWHRSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CCCOC(=O)N(C)[C@@H](CC)CO 859173951 674040127 /nfs/dbraw/zinc/04/01/27/674040127.db2.gz KSOXJYNVGGNDBN-VIFPVBQESA-N 0 0 199.250 0.849 20 30 ACEDRN C#CCCOC(=O)N[C@@H](CC)[C@@H](C)O 859178719 674040184 /nfs/dbraw/zinc/04/01/84/674040184.db2.gz LDKSIMLYENHOQS-BDAKNGLRSA-N 0 0 199.250 0.895 20 30 ACEDRN C#CCCOC(=O)N(C)[C@@H](C)CCO 859209776 674040251 /nfs/dbraw/zinc/04/02/51/674040251.db2.gz ZVNFKEBQLRYPLK-VIFPVBQESA-N 0 0 199.250 0.849 20 30 ACEDRN C#CCCOC(=O)N[C@H]1CO[C@@H](C)C1 859203668 674040264 /nfs/dbraw/zinc/04/02/64/674040264.db2.gz DUIVVYZJCVOJPY-DTWKUNHWSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1CO[C@H](C)C1 859203667 674040287 /nfs/dbraw/zinc/04/02/87/674040287.db2.gz DUIVVYZJCVOJPY-BDAKNGLRSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1CO[C@@H](C)C1 859203669 674040298 /nfs/dbraw/zinc/04/02/98/674040298.db2.gz DUIVVYZJCVOJPY-IUCAKERBSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CCCOC(=O)N[C@H](CC)[C@H](C)O 859178721 674040312 /nfs/dbraw/zinc/04/03/12/674040312.db2.gz LDKSIMLYENHOQS-DTWKUNHWSA-N 0 0 199.250 0.895 20 30 ACEDRN C#CCCOC(=O)NC/C=C\CO 859219615 674040363 /nfs/dbraw/zinc/04/03/63/674040363.db2.gz CRIUYCQCKRQAEZ-PLNGDYQASA-N 0 0 183.207 0.284 20 30 ACEDRN C#CCCOC(=O)N1CC[C@@H](O)[C@H]1C 859181609 674040397 /nfs/dbraw/zinc/04/03/97/674040397.db2.gz QPDBTQJXQGJAAZ-RKDXNWHRSA-N 0 0 197.234 0.601 20 30 ACEDRN C#CCCOC(=O)N1CC(C)(O)C1 859140748 674040408 /nfs/dbraw/zinc/04/04/08/674040408.db2.gz UYKOPVCYBOZARH-UHFFFAOYSA-N 0 0 183.207 0.213 20 30 ACEDRN C#CCCOC(=O)NCCCCCO 859140902 674040424 /nfs/dbraw/zinc/04/04/24/674040424.db2.gz YZUYHCPAQFNQBJ-UHFFFAOYSA-N 0 0 199.250 0.899 20 30 ACEDRN C#CCCOC(=O)N(C)[C@H](CC)CO 859173950 674040476 /nfs/dbraw/zinc/04/04/76/674040476.db2.gz KSOXJYNVGGNDBN-SECBINFHSA-N 0 0 199.250 0.849 20 30 ACEDRN OCCNN=Cc1cnc(C2CC2)o1 863115228 674041593 /nfs/dbraw/zinc/04/15/93/674041593.db2.gz HKXBYFWYIOJTEK-UHFFFAOYSA-N 0 0 195.222 0.468 20 30 ACEDRN C=C(Cl)CNS(=O)(=O)C1CC1 126522458 674042857 /nfs/dbraw/zinc/04/28/57/674042857.db2.gz PYSIQXYZPWUMMR-UHFFFAOYSA-N 0 0 195.671 0.821 20 30 ACEDRN C#CCNC(=O)Nc1conc1C 888744868 674043178 /nfs/dbraw/zinc/04/31/78/674043178.db2.gz BFGKBNWDUHLZGX-UHFFFAOYSA-N 0 0 179.179 0.738 20 30 ACEDRN C#CCN(CC1CC1)C(=O)[C@@H](C)OC 160977817 1169262177 /nfs/dbraw/zinc/26/21/77/1169262177.db2.gz WKFGOILFEFSIFB-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C[C@H]1COCC1=NN1CCOCC1 884376131 674045867 /nfs/dbraw/zinc/04/58/67/674045867.db2.gz YPFIYUCMQSGDFS-QMMMGPOBSA-N 0 0 184.239 0.341 20 30 ACEDRN CNC(=S)NN=C1COC[C@H]1C 884373281 674045895 /nfs/dbraw/zinc/04/58/95/674045895.db2.gz IKIPAOQZHPIWTM-RXMQYKEDSA-N 0 0 187.268 0.103 20 30 ACEDRN C=CCCC(=O)NCC1(C)OCCO1 717320157 674045940 /nfs/dbraw/zinc/04/59/40/674045940.db2.gz FRZYIAIMNMVJLF-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN CNC(=S)NN=C1COC[C@@H]1C 884373282 674046019 /nfs/dbraw/zinc/04/60/19/674046019.db2.gz IKIPAOQZHPIWTM-YFKPBYRVSA-N 0 0 187.268 0.103 20 30 ACEDRN C[C@@H]1COCC1=NN1CCOCC1 884376130 674046057 /nfs/dbraw/zinc/04/60/57/674046057.db2.gz YPFIYUCMQSGDFS-MRVPVSSYSA-N 0 0 184.239 0.341 20 30 ACEDRN C#CC(=O)NCC1CC=CC1 717394373 674046999 /nfs/dbraw/zinc/04/69/99/674046999.db2.gz NUNANUYDUXYMJR-UHFFFAOYSA-N 0 0 149.193 0.702 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(F)(F)CC 717507689 674047659 /nfs/dbraw/zinc/04/76/59/674047659.db2.gz DIBUYTQNEVBTMY-ZCFIWIBFSA-N 0 0 193.193 0.695 20 30 ACEDRN C=C[C@H](CO)NCc1ccc(F)cn1 717526422 674047664 /nfs/dbraw/zinc/04/76/64/674047664.db2.gz YTAVUQBMSWFMPU-SECBINFHSA-N 0 0 196.225 0.857 20 30 ACEDRN C=CCC1(O)CCN(CC#N)CC1 717493174 674047666 /nfs/dbraw/zinc/04/76/66/674047666.db2.gz FJEPQDYUZBCJEL-UHFFFAOYSA-N 0 0 180.251 0.913 20 30 ACEDRN C=C[C@H](CO)NCc1cnccn1 717571069 674047675 /nfs/dbraw/zinc/04/76/75/674047675.db2.gz PYKHCRJWBCBOMC-MRVPVSSYSA-N 0 0 179.223 0.113 20 30 ACEDRN C=C[C@H](CO)Nc1cc(=O)[nH]cn1 717531430 674047683 /nfs/dbraw/zinc/04/76/83/674047683.db2.gz OGPIOKZPEPZFQG-ZCFIWIBFSA-N 0 0 181.195 0.141 20 30 ACEDRN C#CCCCCC(=O)NC/C=C\CO 717501760 674047705 /nfs/dbraw/zinc/04/77/05/674047705.db2.gz OTOSXOUHGLTYFT-SREVYHEPSA-N 0 0 195.262 0.845 20 30 ACEDRN C=C[C@H](CO)Nc1cc(=O)[nH]c(C)n1 717530436 674047712 /nfs/dbraw/zinc/04/77/12/674047712.db2.gz IPORMAMFBHJQTG-SSDOTTSWSA-N 0 0 195.222 0.449 20 30 ACEDRN C#CCCCCC(=O)NC/C=C/CO 717501761 674047735 /nfs/dbraw/zinc/04/77/35/674047735.db2.gz OTOSXOUHGLTYFT-VOTSOKGWSA-N 0 0 195.262 0.845 20 30 ACEDRN CCC(F)(F)C(=O)NCC#CCO 717508667 674047832 /nfs/dbraw/zinc/04/78/32/674047832.db2.gz QPWRAQYWHGIHEP-UHFFFAOYSA-N 0 0 191.177 0.144 20 30 ACEDRN C=C[C@H](CO)NCc1cnsn1 717468125 674047864 /nfs/dbraw/zinc/04/78/64/674047864.db2.gz RLJIBGJZRMLNAX-ZCFIWIBFSA-N 0 0 185.252 0.175 20 30 ACEDRN C=C[C@H](CO)Nc1cc(NC)ncn1 717475168 674048020 /nfs/dbraw/zinc/04/80/20/674048020.db2.gz JNSBBWYYYXCXCP-SSDOTTSWSA-N 0 0 194.238 0.477 20 30 ACEDRN C#CCCCCC(=O)NCC#CCO 717476806 674048045 /nfs/dbraw/zinc/04/80/45/674048045.db2.gz QUGLCIJBAALSIA-UHFFFAOYSA-N 0 0 193.246 0.292 20 30 ACEDRN CCCOC(=O)NCC#CCO 717564330 674048318 /nfs/dbraw/zinc/04/83/18/674048318.db2.gz QNVYPBIFXMRIPZ-UHFFFAOYSA-N 0 0 171.196 0.118 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1cn(C)cn1 717570813 674048383 /nfs/dbraw/zinc/04/83/83/674048383.db2.gz LXWFXMFZWKYURJ-DTWKUNHWSA-N 0 0 195.266 0.618 20 30 ACEDRN O=C(NCC#CCO)N1CCCCC1 717564421 674048549 /nfs/dbraw/zinc/04/85/49/674048549.db2.gz RXRORPXFZHHNML-UHFFFAOYSA-N 0 0 196.250 0.178 20 30 ACEDRN O=C(NCC#CCO)OC1CCCC1 717563129 674048563 /nfs/dbraw/zinc/04/85/63/674048563.db2.gz FKBXHPGEOSCWGH-UHFFFAOYSA-N 0 0 197.234 0.651 20 30 ACEDRN O=C(NCC#CCO)NC1CCCC1 717564329 674048602 /nfs/dbraw/zinc/04/86/02/674048602.db2.gz QMJBWMXOARICEY-UHFFFAOYSA-N 0 0 196.250 0.224 20 30 ACEDRN C#CCCCCC(=O)N[C@H](C=C)CO 717540171 674048606 /nfs/dbraw/zinc/04/86/06/674048606.db2.gz UZDZXDABJTZKDJ-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1cn(C)cn1 717570816 674048652 /nfs/dbraw/zinc/04/86/52/674048652.db2.gz LXWFXMFZWKYURJ-RKDXNWHRSA-N 0 0 195.266 0.618 20 30 ACEDRN CC(C)(C)NC(=O)NCC#CCO 717564069 674048677 /nfs/dbraw/zinc/04/86/77/674048677.db2.gz MOFOEKTXJOHPOI-UHFFFAOYSA-N 0 0 184.239 0.080 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)OCCC 717732282 674048972 /nfs/dbraw/zinc/04/89/72/674048972.db2.gz GCJBOEHGSDARSB-VIFPVBQESA-N 0 0 199.250 0.897 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)C 717747173 674048990 /nfs/dbraw/zinc/04/89/90/674048990.db2.gz FDZAGIQTPJOUFX-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC[C@H](CO)NCc1cscn1 717747601 674049004 /nfs/dbraw/zinc/04/90/04/674049004.db2.gz FBYOUGYASPUKJZ-MRVPVSSYSA-N 0 0 196.275 0.617 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)OCCC 717732280 674049076 /nfs/dbraw/zinc/04/90/76/674049076.db2.gz GCJBOEHGSDARSB-SECBINFHSA-N 0 0 199.250 0.897 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)N1CCCC1 717719656 674049078 /nfs/dbraw/zinc/04/90/78/674049078.db2.gz NIIXOIOBJISPRO-VIFPVBQESA-N 0 0 196.250 0.176 20 30 ACEDRN C#CC[C@@H](CO)NCc1cscn1 717747602 674049099 /nfs/dbraw/zinc/04/90/99/674049099.db2.gz FBYOUGYASPUKJZ-QMMMGPOBSA-N 0 0 196.275 0.617 20 30 ACEDRN C#CC[C@H](CO)NC(=O)N1CCCC1 717719655 674049111 /nfs/dbraw/zinc/04/91/11/674049111.db2.gz NIIXOIOBJISPRO-SECBINFHSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CC[C@H](CO)NC(=O)NCC1CC1 717731863 674049213 /nfs/dbraw/zinc/04/92/13/674049213.db2.gz AMSMQRUJLOIBND-SECBINFHSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)OCCC 717718918 674049239 /nfs/dbraw/zinc/04/92/39/674049239.db2.gz FTWUBZXNIVTWEN-QMMMGPOBSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CC[C@H](CO)NC(=O)OCCC 717718916 674049436 /nfs/dbraw/zinc/04/94/36/674049436.db2.gz FTWUBZXNIVTWEN-MRVPVSSYSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CC[C@@H](CO)NCc1nc(C)c[nH]1 717740640 674049455 /nfs/dbraw/zinc/04/94/55/674049455.db2.gz QNQRKICLHMSBFG-VIFPVBQESA-N 0 0 193.250 0.192 20 30 ACEDRN C#CC[C@H](CO)NC(=O)OC1CCC1 717734055 674049505 /nfs/dbraw/zinc/04/95/05/674049505.db2.gz VILGQHCFSYCNTP-MRVPVSSYSA-N 0 0 197.234 0.649 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)NCC1CC1 717731866 674049508 /nfs/dbraw/zinc/04/95/08/674049508.db2.gz AMSMQRUJLOIBND-VIFPVBQESA-N 0 0 196.250 0.080 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)OC1CCC1 717734056 674049513 /nfs/dbraw/zinc/04/95/13/674049513.db2.gz VILGQHCFSYCNTP-QMMMGPOBSA-N 0 0 197.234 0.649 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)C 717747170 674049551 /nfs/dbraw/zinc/04/95/51/674049551.db2.gz FDZAGIQTPJOUFX-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC[C@H](CO)NCc1nc(C)c[nH]1 717740639 674049646 /nfs/dbraw/zinc/04/96/46/674049646.db2.gz QNQRKICLHMSBFG-SECBINFHSA-N 0 0 193.250 0.192 20 30 ACEDRN Cc1ccncc1CNC(=O)CC#N 162975878 1169268885 /nfs/dbraw/zinc/26/88/85/1169268885.db2.gz VDOKDIKMWXJVPE-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN C#CC[C@@H](CO)NCc1nccs1 717747478 674049649 /nfs/dbraw/zinc/04/96/49/674049649.db2.gz CXTOAITWVUUOEN-QMMMGPOBSA-N 0 0 196.275 0.617 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C\C 717749308 674049979 /nfs/dbraw/zinc/04/99/79/674049979.db2.gz PEOPJFKXGXQUHF-HORMHSFOSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C/C 717749314 674049983 /nfs/dbraw/zinc/04/99/83/674049983.db2.gz PEOPJFKXGXQUHF-YZCDNWJKSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C\C 717749312 674049991 /nfs/dbraw/zinc/04/99/91/674049991.db2.gz PEOPJFKXGXQUHF-RZAAKKIOSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCC 717748289 674050000 /nfs/dbraw/zinc/05/00/00/674050000.db2.gz JIYKVDBKFZTOMC-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCC 717748291 674050042 /nfs/dbraw/zinc/05/00/42/674050042.db2.gz JIYKVDBKFZTOMC-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)c1ccc[nH]1 717777407 674050621 /nfs/dbraw/zinc/05/06/21/674050621.db2.gz WLYNNTNSIYOGLC-QMMMGPOBSA-N 0 0 192.218 0.129 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C[C@@H](C)CC 717776754 674050623 /nfs/dbraw/zinc/05/06/23/674050623.db2.gz VBPHDUOHKWWBLG-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCC(C)C 717774427 674050630 /nfs/dbraw/zinc/05/06/30/674050630.db2.gz MZDLYICWKWNXSI-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)Nc1ncc(F)cn1 717783467 674050634 /nfs/dbraw/zinc/05/06/34/674050634.db2.gz LSGDCTXGXYVKCW-QMMMGPOBSA-N 0 0 195.197 0.412 20 30 ACEDRN C#CC[C@@H](CO)Nc1nccs1 717776690 674050641 /nfs/dbraw/zinc/05/06/41/674050641.db2.gz OIHLQYNLHLWKBQ-ZETCQYMHSA-N 0 0 182.248 0.939 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C/C=C/C 717775434 674050643 /nfs/dbraw/zinc/05/06/43/674050643.db2.gz RCIVSBPPYDPIJT-LEEPWNMSSA-N 0 0 193.246 0.619 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H](C)C1CC1 717773948 674050645 /nfs/dbraw/zinc/05/06/45/674050645.db2.gz KAQCMGBIHXDXJN-SCZZXKLOSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H]1CC1(C)C 717773675 674050651 /nfs/dbraw/zinc/05/06/51/674050651.db2.gz GLMAKCAAXQAKBE-DTWKUNHWSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1(C)CC1 717770053 674050652 /nfs/dbraw/zinc/05/06/52/674050652.db2.gz NYDKVVRJVHGMMT-QMMMGPOBSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[C@H](CO)Nc1cc(C)ncn1 717774416 674050655 /nfs/dbraw/zinc/05/06/55/674050655.db2.gz BUTOMYFRPDFVQP-SECBINFHSA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CC1CC1 717769041 674050656 /nfs/dbraw/zinc/05/06/56/674050656.db2.gz BVXMRXRIXFPLEW-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1(CC)CC1 717777473 674050659 /nfs/dbraw/zinc/05/06/59/674050659.db2.gz WXWQOZMOLVZYTK-SECBINFHSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCC=C 717769570 674050666 /nfs/dbraw/zinc/05/06/66/674050666.db2.gz ISCSGRGNVJYURP-SECBINFHSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)(C)F 717778043 674050673 /nfs/dbraw/zinc/05/06/73/674050673.db2.gz ZRGYGFBWTTVHRZ-SSDOTTSWSA-N 0 0 187.214 0.235 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C[C@H](C)CC 717776750 674050680 /nfs/dbraw/zinc/05/06/80/674050680.db2.gz VBPHDUOHKWWBLG-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CC(C)C 717771223 674050683 /nfs/dbraw/zinc/05/06/83/674050683.db2.gz XCUYQDHXZDUEIU-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(CC)CC 717773652 674050688 /nfs/dbraw/zinc/05/06/88/674050688.db2.gz GBRQEVUZHCJWEJ-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CC(C)C 717771225 674050689 /nfs/dbraw/zinc/05/06/89/674050689.db2.gz XCUYQDHXZDUEIU-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)c1ccoc1 717773574 674050692 /nfs/dbraw/zinc/05/06/92/674050692.db2.gz DYPHVAVNERFFHC-VIFPVBQESA-N 0 0 193.202 0.394 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCC=C 717769571 674050694 /nfs/dbraw/zinc/05/06/94/674050694.db2.gz ISCSGRGNVJYURP-VIFPVBQESA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)(C)C 717771190 674050703 /nfs/dbraw/zinc/05/07/03/674050703.db2.gz WUUKGZOSOBCIBX-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@H](CO)Nc1nccc(C)n1 717775948 674050705 /nfs/dbraw/zinc/05/07/05/674050705.db2.gz KNQYQZGXEBGQHB-SECBINFHSA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@H](CO)NC(=O)c1ccoc1 717773572 674050711 /nfs/dbraw/zinc/05/07/11/674050711.db2.gz DYPHVAVNERFFHC-SECBINFHSA-N 0 0 193.202 0.394 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@@H](C)CCC 717773310 674050713 /nfs/dbraw/zinc/05/07/13/674050713.db2.gz BUSLJPYIACNJPX-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H](C)C1CC1 717773950 674050717 /nfs/dbraw/zinc/05/07/17/674050717.db2.gz KAQCMGBIHXDXJN-WCBMZHEXSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CC1CCC1 717775875 674050720 /nfs/dbraw/zinc/05/07/20/674050720.db2.gz RYQDBFWVGPOZNK-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C=C(C)C 717769350 674050729 /nfs/dbraw/zinc/05/07/29/674050729.db2.gz GALPQJGCIAXKGH-SECBINFHSA-N 0 0 181.235 0.453 20 30 ACEDRN CC#CCN(C)Cc1nncs1 930589031 674053595 /nfs/dbraw/zinc/05/35/95/674053595.db2.gz KCWYPVRKLRGNEC-UHFFFAOYSA-N 0 0 181.264 0.993 20 30 ACEDRN C#CC[C@H](CO)NC(=O)c1ccc[nH]1 717777405 674050757 /nfs/dbraw/zinc/05/07/57/674050757.db2.gz WLYNNTNSIYOGLC-MRVPVSSYSA-N 0 0 192.218 0.129 20 30 ACEDRN C#CC[C@H](CO)Nc1ncc(C)cn1 717777116 674050772 /nfs/dbraw/zinc/05/07/72/674050772.db2.gz QGPIMLXDUSCPMR-SECBINFHSA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@@H](CO)Nc1ncccn1 717777105 674050790 /nfs/dbraw/zinc/05/07/90/674050790.db2.gz QAICNLFENOVSOU-QMMMGPOBSA-N 0 0 177.207 0.273 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H]1CC1(C)C 717773679 674050796 /nfs/dbraw/zinc/05/07/96/674050796.db2.gz GLMAKCAAXQAKBE-RKDXNWHRSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H](C)C1CC1 717773946 674050802 /nfs/dbraw/zinc/05/08/02/674050802.db2.gz KAQCMGBIHXDXJN-PSASIEDQSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC[C@H](CO)NC(=O)c1ccco1 717773273 674050809 /nfs/dbraw/zinc/05/08/09/674050809.db2.gz BGSJLXZQCYJQGO-MRVPVSSYSA-N 0 0 193.202 0.394 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CC1CC1 717769040 674050827 /nfs/dbraw/zinc/05/08/27/674050827.db2.gz BVXMRXRIXFPLEW-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[C@@H](CO)Nc1ccc(C)nn1 717775989 674050833 /nfs/dbraw/zinc/05/08/33/674050833.db2.gz KTZDXEQUAOEFHD-VIFPVBQESA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C(C)=C/CC 717775059 674050862 /nfs/dbraw/zinc/05/08/62/674050862.db2.gz PHMYRUSWTCQULW-OLKPEBQYSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)(F)F 717774631 674050868 /nfs/dbraw/zinc/05/08/68/674050868.db2.gz OFQRXYKSWXYODR-ZCFIWIBFSA-N 0 0 191.177 0.142 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCC(C)C 717774429 674050895 /nfs/dbraw/zinc/05/08/95/674050895.db2.gz MZDLYICWKWNXSI-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)Nc1nccs1 717776688 674050911 /nfs/dbraw/zinc/05/09/11/674050911.db2.gz OIHLQYNLHLWKBQ-SSDOTTSWSA-N 0 0 182.248 0.939 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C/C=C\C 717775437 674050922 /nfs/dbraw/zinc/05/09/22/674050922.db2.gz RCIVSBPPYDPIJT-VZBTYHQXSA-N 0 0 193.246 0.619 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)(F)F 717774630 674050927 /nfs/dbraw/zinc/05/09/27/674050927.db2.gz OFQRXYKSWXYODR-LURJTMIESA-N 0 0 191.177 0.142 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C(C)=C/CC 717775060 674050981 /nfs/dbraw/zinc/05/09/81/674050981.db2.gz PHMYRUSWTCQULW-ZKXNXJMVSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H](C)CC 717769358 674051015 /nfs/dbraw/zinc/05/10/15/674051015.db2.gz GAQFREZRSMMKJL-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@@H](C)CC 717769357 674051043 /nfs/dbraw/zinc/05/10/43/674051043.db2.gz GAQFREZRSMMKJL-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C(C)=C\CC 717775058 674051053 /nfs/dbraw/zinc/05/10/53/674051053.db2.gz PHMYRUSWTCQULW-MBACFSSFSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1CC=CC1 717777484 674051059 /nfs/dbraw/zinc/05/10/59/674051059.db2.gz WZWOSFQRLLSIFC-SNVBAGLBSA-N 0 0 193.246 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCCC 717769143 674051076 /nfs/dbraw/zinc/05/10/76/674051076.db2.gz CQBGWKHLARDKTB-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1CCCC1 717773752 674051086 /nfs/dbraw/zinc/05/10/86/674051086.db2.gz HOGIVTJSVQFNCT-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)Nc1ncccn1 717777104 674051090 /nfs/dbraw/zinc/05/10/90/674051090.db2.gz QAICNLFENOVSOU-MRVPVSSYSA-N 0 0 177.207 0.273 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H](C)CCC 717773312 674051101 /nfs/dbraw/zinc/05/11/01/674051101.db2.gz BUSLJPYIACNJPX-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H](C)C(C)C 717773866 674051103 /nfs/dbraw/zinc/05/11/03/674051103.db2.gz IUJYTBDVCCEBBW-NXEZZACHSA-N 0 0 197.278 0.779 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C[C@H](C)CC 717776757 674051114 /nfs/dbraw/zinc/05/11/14/674051114.db2.gz VBPHDUOHKWWBLG-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)(C)C 717771188 674051122 /nfs/dbraw/zinc/05/11/22/674051122.db2.gz WUUKGZOSOBCIBX-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)Nc1cnccn1 717778380 674051126 /nfs/dbraw/zinc/05/11/26/674051126.db2.gz YXSYGGWGOWHRAL-QMMMGPOBSA-N 0 0 177.207 0.273 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)(C)F 717778045 674051137 /nfs/dbraw/zinc/05/11/37/674051137.db2.gz ZRGYGFBWTTVHRZ-ZETCQYMHSA-N 0 0 187.214 0.235 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1(C)CC1 717770052 674051142 /nfs/dbraw/zinc/05/11/42/674051142.db2.gz NYDKVVRJVHGMMT-MRVPVSSYSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1CCC1 717771182 674051144 /nfs/dbraw/zinc/05/11/44/674051144.db2.gz WSGDVATZTNIERJ-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[C@H](CO)Nc1ccnc(C)n1 717775319 674051145 /nfs/dbraw/zinc/05/11/45/674051145.db2.gz GWFCWJNBBITLDO-SECBINFHSA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@@H](CO)Nc1cc(C)ncn1 717774418 674051147 /nfs/dbraw/zinc/05/11/47/674051147.db2.gz BUTOMYFRPDFVQP-VIFPVBQESA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1(CC)CC1 717777477 674051152 /nfs/dbraw/zinc/05/11/52/674051152.db2.gz WXWQOZMOLVZYTK-VIFPVBQESA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C 717769396 674051153 /nfs/dbraw/zinc/05/11/53/674051153.db2.gz GPDADPPITGBSSS-DJLDLDEBSA-N 0 0 181.235 0.143 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C[C@@H](C)CC 717776756 674051154 /nfs/dbraw/zinc/05/11/54/674051154.db2.gz VBPHDUOHKWWBLG-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H](C)CC 717769354 674051157 /nfs/dbraw/zinc/05/11/57/674051157.db2.gz GAQFREZRSMMKJL-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@@H](C)C1CC1 717773951 674051159 /nfs/dbraw/zinc/05/11/59/674051159.db2.gz KAQCMGBIHXDXJN-WPRPVWTQSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CC1CCC1 717775872 674051167 /nfs/dbraw/zinc/05/11/67/674051167.db2.gz RYQDBFWVGPOZNK-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1CCCC1 717773753 674051169 /nfs/dbraw/zinc/05/11/69/674051169.db2.gz HOGIVTJSVQFNCT-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)Nc1cnccn1 717778376 674051170 /nfs/dbraw/zinc/05/11/70/674051170.db2.gz YXSYGGWGOWHRAL-MRVPVSSYSA-N 0 0 177.207 0.273 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H](C)C(C)C 717773868 674051173 /nfs/dbraw/zinc/05/11/73/674051173.db2.gz IUJYTBDVCCEBBW-VHSXEESVSA-N 0 0 197.278 0.779 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1CCC1 717771180 674051175 /nfs/dbraw/zinc/05/11/75/674051175.db2.gz WSGDVATZTNIERJ-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCCC 717769141 674051178 /nfs/dbraw/zinc/05/11/78/674051178.db2.gz CQBGWKHLARDKTB-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H]1C[C@H]1C 717769398 674051180 /nfs/dbraw/zinc/05/11/80/674051180.db2.gz GPDADPPITGBSSS-HLTSFMKQSA-N 0 0 181.235 0.143 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H](C)CCC 717773309 674051184 /nfs/dbraw/zinc/05/11/84/674051184.db2.gz BUSLJPYIACNJPX-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)(C)CC 717776766 674051188 /nfs/dbraw/zinc/05/11/88/674051188.db2.gz VEAKXGZDCGFYNB-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)Nc1ccnc(C)n1 717775322 674051189 /nfs/dbraw/zinc/05/11/89/674051189.db2.gz GWFCWJNBBITLDO-VIFPVBQESA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(CC)CC 717773653 674051191 /nfs/dbraw/zinc/05/11/91/674051191.db2.gz GBRQEVUZHCJWEJ-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1CC=CC1 717777481 674051193 /nfs/dbraw/zinc/05/11/93/674051193.db2.gz WZWOSFQRLLSIFC-JTQLQIEISA-N 0 0 193.246 0.453 20 30 ACEDRN C#CC[C@H](CO)Nc1ncc(F)cn1 717783466 674051195 /nfs/dbraw/zinc/05/11/95/674051195.db2.gz LSGDCTXGXYVKCW-MRVPVSSYSA-N 0 0 195.197 0.412 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CC(C)(C)C 717773324 674051198 /nfs/dbraw/zinc/05/11/98/674051198.db2.gz CCAIEAAVTOLESD-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CC(C)(C)C 717773323 674051199 /nfs/dbraw/zinc/05/11/99/674051199.db2.gz CCAIEAAVTOLESD-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H](C)CCC 717773311 674051238 /nfs/dbraw/zinc/05/12/38/674051238.db2.gz BUSLJPYIACNJPX-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)c1ccco1 717773274 674051207 /nfs/dbraw/zinc/05/12/07/674051207.db2.gz BGSJLXZQCYJQGO-QMMMGPOBSA-N 0 0 193.202 0.394 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C/C=C/C 717775432 674051212 /nfs/dbraw/zinc/05/12/12/674051212.db2.gz RCIVSBPPYDPIJT-KRCZWBQBSA-N 0 0 193.246 0.619 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H]1C[C@@H]1C 717769402 674051216 /nfs/dbraw/zinc/05/12/16/674051216.db2.gz GPDADPPITGBSSS-YIZRAAEISA-N 0 0 181.235 0.143 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1C 717769400 674051228 /nfs/dbraw/zinc/05/12/28/674051228.db2.gz GPDADPPITGBSSS-IWSPIJDZSA-N 0 0 181.235 0.143 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C/C=C\C 717775439 674051229 /nfs/dbraw/zinc/05/12/29/674051229.db2.gz RCIVSBPPYDPIJT-WFVFAZLCSA-N 0 0 193.246 0.619 20 30 ACEDRN C#CC[C@@H](CO)Nc1ncc(C)cn1 717777117 674051232 /nfs/dbraw/zinc/05/12/32/674051232.db2.gz QGPIMLXDUSCPMR-VIFPVBQESA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@H](CO)Nc1ccc(C)nn1 717775985 674051233 /nfs/dbraw/zinc/05/12/33/674051233.db2.gz KTZDXEQUAOEFHD-SECBINFHSA-N 0 0 191.234 0.581 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)(C)CC 717776769 674051242 /nfs/dbraw/zinc/05/12/42/674051242.db2.gz VEAKXGZDCGFYNB-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C=C(C)C 717769352 674051272 /nfs/dbraw/zinc/05/12/72/674051272.db2.gz GALPQJGCIAXKGH-VIFPVBQESA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H](C)C(C)C 717773869 674051292 /nfs/dbraw/zinc/05/12/92/674051292.db2.gz IUJYTBDVCCEBBW-ZJUUUORDSA-N 0 0 197.278 0.779 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H](C)CC 717769355 674051295 /nfs/dbraw/zinc/05/12/95/674051295.db2.gz GAQFREZRSMMKJL-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@@H](C)C(C)C 717773867 674051308 /nfs/dbraw/zinc/05/13/08/674051308.db2.gz IUJYTBDVCCEBBW-UWVGGRQHSA-N 0 0 197.278 0.779 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C(C)=C\CC 717775057 674051311 /nfs/dbraw/zinc/05/13/11/674051311.db2.gz PHMYRUSWTCQULW-ABRRARGCSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)Nc1nccc(C)n1 717775950 674051358 /nfs/dbraw/zinc/05/13/58/674051358.db2.gz KNQYQZGXEBGQHB-VIFPVBQESA-N 0 0 191.234 0.581 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)/C=C/C 717813973 674051544 /nfs/dbraw/zinc/05/15/44/674051544.db2.gz PSKVMDULQGHTOK-DNQSNQRASA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCC1CC1 717803037 674051585 /nfs/dbraw/zinc/05/15/85/674051585.db2.gz SNAYCWZDYPETIL-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C=C(C)C 717831377 674051591 /nfs/dbraw/zinc/05/15/91/674051591.db2.gz UEFUNHDPXBZJIW-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C(F)F 717814593 674051634 /nfs/dbraw/zinc/05/16/34/674051634.db2.gz XBMAHAXVMJZKMT-ZCFIWIBFSA-N 0 0 191.177 0.142 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C(F)F 717814592 674051661 /nfs/dbraw/zinc/05/16/61/674051661.db2.gz XBMAHAXVMJZKMT-LURJTMIESA-N 0 0 191.177 0.142 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)/C=C\C 717813975 674051675 /nfs/dbraw/zinc/05/16/75/674051675.db2.gz PSKVMDULQGHTOK-RNEXMXFGSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CC1(C)CC1 717794748 674051688 /nfs/dbraw/zinc/05/16/88/674051688.db2.gz QBELXRWWHMWJDS-SECBINFHSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C=C(C)C 717831379 674051725 /nfs/dbraw/zinc/05/17/25/674051725.db2.gz UEFUNHDPXBZJIW-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)/C=C/C 717813974 674051744 /nfs/dbraw/zinc/05/17/44/674051744.db2.gz PSKVMDULQGHTOK-OTQAPUNGSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@H](CO)Nc1cc(F)ncn1 717782326 674051788 /nfs/dbraw/zinc/05/17/88/674051788.db2.gz POIAWMIMDNZQFO-SSDOTTSWSA-N 0 0 195.197 0.412 20 30 ACEDRN C#CC[C@@H](CO)Nc1cc(F)ncn1 717782329 674051803 /nfs/dbraw/zinc/05/18/03/674051803.db2.gz POIAWMIMDNZQFO-ZETCQYMHSA-N 0 0 195.197 0.412 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CC1(C)CC1 717794749 674051806 /nfs/dbraw/zinc/05/18/06/674051806.db2.gz QBELXRWWHMWJDS-VIFPVBQESA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCC1CC1 717803039 674051824 /nfs/dbraw/zinc/05/18/24/674051824.db2.gz SNAYCWZDYPETIL-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@H](CO)NCc1ncc(C)o1 717786266 674051854 /nfs/dbraw/zinc/05/18/54/674051854.db2.gz JQYYNOBIYWRFCP-SECBINFHSA-N 0 0 194.234 0.457 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)/C=C\C 717813976 674051863 /nfs/dbraw/zinc/05/18/63/674051863.db2.gz PSKVMDULQGHTOK-XTULLQBASA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NCc1ncc(C)o1 717786268 674051963 /nfs/dbraw/zinc/05/19/63/674051963.db2.gz JQYYNOBIYWRFCP-VIFPVBQESA-N 0 0 194.234 0.457 20 30 ACEDRN C#CCN(CC)C(=O)[C@](C)(O)CC 930579593 674053578 /nfs/dbraw/zinc/05/35/78/674053578.db2.gz HEVSJPONIIHKDH-SNVBAGLBSA-N 0 0 183.251 0.629 20 30 ACEDRN C#CCN(CC)C(=O)[C@@](C)(O)CC 930579592 674053582 /nfs/dbraw/zinc/05/35/82/674053582.db2.gz HEVSJPONIIHKDH-JTQLQIEISA-N 0 0 183.251 0.629 20 30 ACEDRN C#CC(=O)N1CCC(O)(CC=C)CC1 717846709 674052263 /nfs/dbraw/zinc/05/22/63/674052263.db2.gz QGFKWMJCOMTCAK-UHFFFAOYSA-N 0 0 193.246 0.549 20 30 ACEDRN C=CCN(CCC#N)CC[N+](=O)[O-] 930541844 674053649 /nfs/dbraw/zinc/05/36/49/674053649.db2.gz OZUPYCOZMMLZCV-UHFFFAOYSA-N 0 0 183.211 0.665 20 30 ACEDRN CN(CC[N+](=O)[O-])CC(C)(C)C#N 930568322 674053102 /nfs/dbraw/zinc/05/31/02/674053102.db2.gz OBSDTKHGVACPFU-UHFFFAOYSA-N 0 0 185.227 0.745 20 30 ACEDRN C=CCN(CCC#N)C[C@H](O)CC#N 930542144 674053271 /nfs/dbraw/zinc/05/32/71/674053271.db2.gz SGRGZQVJHRRWTN-SNVBAGLBSA-N 0 0 193.250 0.663 20 30 ACEDRN C=CCN(CCC#N)C[C@@H](O)[C@@H](C)O 930542127 674053379 /nfs/dbraw/zinc/05/33/79/674053379.db2.gz SAHXTRPGLNZEBG-NXEZZACHSA-N 0 0 198.266 0.130 20 30 ACEDRN C#CCCCNC(=O)[C@](C)(O)CC 933689744 674055909 /nfs/dbraw/zinc/05/59/09/674055909.db2.gz CXVBVORZGPCPMG-SNVBAGLBSA-N 0 0 183.251 0.677 20 30 ACEDRN C=CCN(CCC#N)C[C@H](O)[C@H](C)O 930542129 674053775 /nfs/dbraw/zinc/05/37/75/674053775.db2.gz SAHXTRPGLNZEBG-UWVGGRQHSA-N 0 0 198.266 0.130 20 30 ACEDRN CN(C[C@H](O)CC#N)CC(C)(C)C#N 930567125 674053878 /nfs/dbraw/zinc/05/38/78/674053878.db2.gz FGIKKNOQOFKOFE-SECBINFHSA-N 0 0 195.266 0.743 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@@H](CO)C1 165848268 1169273275 /nfs/dbraw/zinc/27/32/75/1169273275.db2.gz LIXMLJTVRXLRAN-BDAKNGLRSA-N 0 0 196.250 0.377 20 30 ACEDRN N#CC[C@@H](O)CN(C1CC1)C1COC1 930597785 674054385 /nfs/dbraw/zinc/05/43/85/674054385.db2.gz KXGIMYVJDCOUHN-SNVBAGLBSA-N 0 0 196.250 0.124 20 30 ACEDRN CC[C@](C)(O)C(=O)N(C)CCC#N 930593630 674054589 /nfs/dbraw/zinc/05/45/89/674054589.db2.gz VFUCQDSOVYGCJP-VIFPVBQESA-N 0 0 184.239 0.519 20 30 ACEDRN CCC[C@H](O)C(=O)N(CC#N)C1CC1 930615808 674054694 /nfs/dbraw/zinc/05/46/94/674054694.db2.gz JDEYEHJXHRPGKO-VIFPVBQESA-N 0 0 196.250 0.662 20 30 ACEDRN CCN(CC#N)C(=O)[C@@](C)(O)CC 930619237 674054910 /nfs/dbraw/zinc/05/49/10/674054910.db2.gz MDSQKNBVSMXAKE-VIFPVBQESA-N 0 0 184.239 0.519 20 30 ACEDRN CCC[C@H](O)C(=O)N(C)CCC#N 930592700 674055080 /nfs/dbraw/zinc/05/50/80/674055080.db2.gz DAEAPOWRFMVUBZ-QMMMGPOBSA-N 0 0 184.239 0.519 20 30 ACEDRN CCN(CC#N)C(=O)[C@](C)(O)CC 930619235 674054959 /nfs/dbraw/zinc/05/49/59/674054959.db2.gz MDSQKNBVSMXAKE-SECBINFHSA-N 0 0 184.239 0.519 20 30 ACEDRN CC[C@@](C)(O)C(=O)N(C)CCC#N 930593629 674055170 /nfs/dbraw/zinc/05/51/70/674055170.db2.gz VFUCQDSOVYGCJP-SECBINFHSA-N 0 0 184.239 0.519 20 30 ACEDRN CCC[C@H](O)C(=O)N(CC)CC#N 930619277 674055368 /nfs/dbraw/zinc/05/53/68/674055368.db2.gz MULMTYHWKAZVQS-QMMMGPOBSA-N 0 0 184.239 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@H](CO)C1 165848140 1169274522 /nfs/dbraw/zinc/27/45/22/1169274522.db2.gz LIXMLJTVRXLRAN-DTWKUNHWSA-N 0 0 196.250 0.377 20 30 ACEDRN C#CCCCNC(=O)[C@@H](O)CCC 933691408 674055750 /nfs/dbraw/zinc/05/57/50/674055750.db2.gz PQKBGGKTJFISPM-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCCCNC(=O)[C@@](C)(O)CC 933689743 674055845 /nfs/dbraw/zinc/05/58/45/674055845.db2.gz CXVBVORZGPCPMG-JTQLQIEISA-N 0 0 183.251 0.677 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@H](CO)C1 165848026 1169274807 /nfs/dbraw/zinc/27/48/07/1169274807.db2.gz LIXMLJTVRXLRAN-IUCAKERBSA-N 0 0 196.250 0.377 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)NC(C)C 717897921 674057164 /nfs/dbraw/zinc/05/71/64/674057164.db2.gz HGNGVFOZYBNMHH-VIFPVBQESA-N 0 0 198.266 0.468 20 30 ACEDRN C=CCN(C)C(=O)c1cnn(C)c1N 165778013 1169276174 /nfs/dbraw/zinc/27/61/74/1169276174.db2.gz KUJCNMIAZQJUMZ-UHFFFAOYSA-N 0 0 194.238 0.260 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)NC(C)C 717897918 674057301 /nfs/dbraw/zinc/05/73/01/674057301.db2.gz HGNGVFOZYBNMHH-SECBINFHSA-N 0 0 198.266 0.468 20 30 ACEDRN C=CCC1(O)CCN(C(=O)NC)CC1 717901789 674057383 /nfs/dbraw/zinc/05/73/83/674057383.db2.gz OXHCLZIYUGLVTD-UHFFFAOYSA-N 0 0 198.266 0.729 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@@H](CO)C1 165848381 1169276623 /nfs/dbraw/zinc/27/66/23/1169276623.db2.gz LIXMLJTVRXLRAN-RKDXNWHRSA-N 0 0 196.250 0.377 20 30 ACEDRN C#C[C@H](C)NC(=O)C1CSC1 718433647 674061673 /nfs/dbraw/zinc/06/16/73/674061673.db2.gz JHRMEIYCZBFBOY-LURJTMIESA-N 0 0 169.249 0.487 20 30 ACEDRN C#CCCN1CCO[C@@H](C#N)C1 86655528 674058025 /nfs/dbraw/zinc/05/80/25/674058025.db2.gz DMWYPNBJCSCCLF-VIFPVBQESA-N 0 0 164.208 0.234 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@H]1C 86761125 674058180 /nfs/dbraw/zinc/05/81/80/674058180.db2.gz YJSGEHPEZQZQSA-JGVFFNPUSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCCCO1 87260443 674059065 /nfs/dbraw/zinc/05/90/65/674059065.db2.gz KWOULSCGESTJTJ-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCCCO1 87260441 674059075 /nfs/dbraw/zinc/05/90/75/674059075.db2.gz KWOULSCGESTJTJ-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN N#Cc1ccc(OCCO)cc1N 87099911 674059139 /nfs/dbraw/zinc/05/91/39/674059139.db2.gz AFSMROXDMPTJGU-UHFFFAOYSA-N 0 0 178.191 0.512 20 30 ACEDRN C=C[C@H](CO)Nc1cc(F)ncn1 718151741 674060356 /nfs/dbraw/zinc/06/03/56/674060356.db2.gz SWVNDOXXGVHZTG-ZCFIWIBFSA-N 0 0 183.186 0.575 20 30 ACEDRN C#CCNC(=O)C1CSC1 718439626 674061728 /nfs/dbraw/zinc/06/17/28/674061728.db2.gz UFNVTYIOHRZQPU-UHFFFAOYSA-N 0 0 155.222 0.099 20 30 ACEDRN Cc1coc(C(=O)NCC#CCO)c1 718400109 674061730 /nfs/dbraw/zinc/06/17/30/674061730.db2.gz VXVSRSIAGTZJGE-UHFFFAOYSA-N 0 0 193.202 0.314 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1CSC1 718433650 674061597 /nfs/dbraw/zinc/06/15/97/674061597.db2.gz JHRMEIYCZBFBOY-ZCFIWIBFSA-N 0 0 169.249 0.487 20 30 ACEDRN C#CCCNC(=O)C1CSC1 718439634 674061635 /nfs/dbraw/zinc/06/16/35/674061635.db2.gz UIXSVSVLHJKFBX-UHFFFAOYSA-N 0 0 169.249 0.489 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cc(C)co1 718394087 674061661 /nfs/dbraw/zinc/06/16/61/674061661.db2.gz IVMVFJFUIMVPTO-MRVPVSSYSA-N 0 0 195.218 0.865 20 30 ACEDRN C#CCONC(=O)C1CSC1 718435559 674061748 /nfs/dbraw/zinc/06/17/48/674061748.db2.gz MLMMBMKWTLLFLJ-UHFFFAOYSA-N 0 0 171.221 0.030 20 30 ACEDRN C#CCCCNC(=O)C1CSC1 718451232 674062044 /nfs/dbraw/zinc/06/20/44/674062044.db2.gz VBAKBMOVDZSPJT-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN Cc1coc(C(=O)NO)c1 718507864 674062196 /nfs/dbraw/zinc/06/21/96/674062196.db2.gz WLXNYALEJOKTER-UHFFFAOYSA-N 0 0 141.126 0.707 20 30 ACEDRN C#CCN(CC#N)C(=O)C1CSC1 718456363 674062294 /nfs/dbraw/zinc/06/22/94/674062294.db2.gz LLSSBTABUZRAFH-UHFFFAOYSA-N 0 0 194.259 0.335 20 30 ACEDRN C#CC(C)(C)NC(=O)C1CSC1 718450844 674062368 /nfs/dbraw/zinc/06/23/68/674062368.db2.gz RWPKHUOBFMYGMA-UHFFFAOYSA-N 0 0 183.276 0.877 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1CSC1 718451686 674062489 /nfs/dbraw/zinc/06/24/89/674062489.db2.gz XVASOMISGQGCST-QMMMGPOBSA-N 0 0 183.276 0.877 20 30 ACEDRN N#CCCNC(=O)C1CSC1 718455593 674062495 /nfs/dbraw/zinc/06/24/95/674062495.db2.gz JJUNSWCWLPSBTI-UHFFFAOYSA-N 0 0 170.237 0.379 20 30 ACEDRN N#CCCNCc1cnc2n1CCC2 719145888 674064013 /nfs/dbraw/zinc/06/40/13/674064013.db2.gz UCLMEFCFPIFQQK-UHFFFAOYSA-N 0 0 190.250 0.833 20 30 ACEDRN N#CCN1CCC(C2OCCO2)CC1 719078326 674064261 /nfs/dbraw/zinc/06/42/61/674064261.db2.gz RHHYFESUWJKHIG-UHFFFAOYSA-N 0 0 196.250 0.595 20 30 ACEDRN N#CCN1CCC[C@@H](C2OCCO2)C1 719081437 674064437 /nfs/dbraw/zinc/06/44/37/674064437.db2.gz RSHXCEJVINZXBQ-SECBINFHSA-N 0 0 196.250 0.595 20 30 ACEDRN N#CCN1CCC[C@H](C2OCCO2)C1 719081439 674064721 /nfs/dbraw/zinc/06/47/21/674064721.db2.gz RSHXCEJVINZXBQ-VIFPVBQESA-N 0 0 196.250 0.595 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](C(C)(C)O)C1 719652000 674066154 /nfs/dbraw/zinc/06/61/54/674066154.db2.gz KVZGBCRYMCYRTK-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C=CCn1ncc([N+](=O)[O-])c1N 168559986 1169288460 /nfs/dbraw/zinc/28/84/60/1169288460.db2.gz LWRDIYMKXDUFIZ-UHFFFAOYSA-N 0 0 168.156 0.560 20 30 ACEDRN CC(C)(O)[C@H]1CCCN(CC#N)C1 719671284 674066208 /nfs/dbraw/zinc/06/62/08/674066208.db2.gz WAVPFXBAKCGHNR-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN C#CC(=O)N1CCC[C@H](C(C)(C)O)C1 719652002 674066237 /nfs/dbraw/zinc/06/62/37/674066237.db2.gz KVZGBCRYMCYRTK-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)(O)[C@@H]1CCCN(CC#N)C1 719671282 674066321 /nfs/dbraw/zinc/06/63/21/674066321.db2.gz WAVPFXBAKCGHNR-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN C#CC[C@@H](CO)NCc1ccon1 720405273 674070230 /nfs/dbraw/zinc/07/02/30/674070230.db2.gz NNGIUFASFWGAJT-VIFPVBQESA-N 0 0 180.207 0.148 20 30 ACEDRN C[C@@H](NCCCC#N)c1cn(C)nn1 720602794 674070743 /nfs/dbraw/zinc/07/07/43/674070743.db2.gz NQFMUUMMNQMXEW-MRVPVSSYSA-N 0 0 193.254 0.769 20 30 ACEDRN C#CC[C@@H](CO)NCc1cc(C)on1 720413719 674069644 /nfs/dbraw/zinc/06/96/44/674069644.db2.gz TVBJEZPXWTVUET-VIFPVBQESA-N 0 0 194.234 0.457 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@@H](C)CC1 720426632 674069650 /nfs/dbraw/zinc/06/96/50/674069650.db2.gz PREHOVLGCQSCJK-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C#CC[C@H](CO)NCc1ccon1 720405272 674069677 /nfs/dbraw/zinc/06/96/77/674069677.db2.gz NNGIUFASFWGAJT-SECBINFHSA-N 0 0 180.207 0.148 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](C)CC1 720426625 674069707 /nfs/dbraw/zinc/06/97/07/674069707.db2.gz PREHOVLGCQSCJK-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](C)CC1 720426636 674069804 /nfs/dbraw/zinc/06/98/04/674069804.db2.gz PREHOVLGCQSCJK-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN CC#CC[C@H](CO)NCc1ccon1 720406936 674070119 /nfs/dbraw/zinc/07/01/19/674070119.db2.gz YFKMDHKARGSOMQ-SNVBAGLBSA-N 0 0 194.234 0.539 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CCO[C@@H](C)CC1 720426628 674070129 /nfs/dbraw/zinc/07/01/29/674070129.db2.gz PREHOVLGCQSCJK-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN CC#CC[C@@H](CO)NCc1ccon1 720406934 674070183 /nfs/dbraw/zinc/07/01/83/674070183.db2.gz YFKMDHKARGSOMQ-JTQLQIEISA-N 0 0 194.234 0.539 20 30 ACEDRN C#CC[C@H](CO)NCc1cc(C)on1 720413718 674070253 /nfs/dbraw/zinc/07/02/53/674070253.db2.gz TVBJEZPXWTVUET-SECBINFHSA-N 0 0 194.234 0.457 20 30 ACEDRN C#CCCNC(=O)c1nocc1C 720485274 674070631 /nfs/dbraw/zinc/07/06/31/674070631.db2.gz UWZBLZXARWDXAT-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN C[C@H](NCCCC#N)c1cn(C)nn1 720602795 674070633 /nfs/dbraw/zinc/07/06/33/674070633.db2.gz NQFMUUMMNQMXEW-QMMMGPOBSA-N 0 0 193.254 0.769 20 30 ACEDRN C#CCNC(=O)c1nocc1C 720483293 674070660 /nfs/dbraw/zinc/07/06/60/674070660.db2.gz JRMOPMOIZYLZFQ-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN C#CCN(C)C(=O)c1nocc1C 720485292 674070669 /nfs/dbraw/zinc/07/06/69/674070669.db2.gz VIGDDKUSZGIMDN-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nocc1C 720483814 674070788 /nfs/dbraw/zinc/07/07/88/674070788.db2.gz KMBFTOLIRHVXTB-SSDOTTSWSA-N 0 0 178.191 0.735 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nocc1C 720483816 674070806 /nfs/dbraw/zinc/07/08/06/674070806.db2.gz KMBFTOLIRHVXTB-ZETCQYMHSA-N 0 0 178.191 0.735 20 30 ACEDRN C#CCONC(=O)c1nocc1C 720483242 674070928 /nfs/dbraw/zinc/07/09/28/674070928.db2.gz IJPZFRBFZVYJGC-UHFFFAOYSA-N 0 0 180.163 0.278 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1(C)CCC1 720729501 674071419 /nfs/dbraw/zinc/07/14/19/674071419.db2.gz VIRGTPQXFNZDPY-SECBINFHSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1(C)CCC1 720729506 674071475 /nfs/dbraw/zinc/07/14/75/674071475.db2.gz VIRGTPQXFNZDPY-VIFPVBQESA-N 0 0 195.262 0.677 20 30 ACEDRN Cc1ccc(C=NNCCO)cc1 254526150 674071809 /nfs/dbraw/zinc/07/18/09/674071809.db2.gz MWSCYFWUOCULPT-UHFFFAOYSA-N 0 0 178.235 0.911 20 30 ACEDRN Cn1nnc(CON=C2CCC2)n1 306378509 674072082 /nfs/dbraw/zinc/07/20/82/674072082.db2.gz OAYFBPICWVXPCI-UHFFFAOYSA-N 0 0 181.199 0.267 20 30 ACEDRN C=CC(=O)NCCOCC(=C)C 168618167 1169291308 /nfs/dbraw/zinc/29/13/08/1169291308.db2.gz UOEKCMLELPZASL-UHFFFAOYSA-N 0 0 169.224 0.881 20 30 ACEDRN O=C(NO)c1noc2c1CCCC2 306416675 674072256 /nfs/dbraw/zinc/07/22/56/674072256.db2.gz RRUDTJFDFWGVGJ-UHFFFAOYSA-N 0 0 182.179 0.672 20 30 ACEDRN C[C@H]1C[C@H](C(=O)OCC#N)CCO1 306415072 674072313 /nfs/dbraw/zinc/07/23/13/674072313.db2.gz PJEAQAKLJYIJJZ-JGVFFNPUSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)OCC#N)CCO1 306415073 674072915 /nfs/dbraw/zinc/07/29/15/674072915.db2.gz PJEAQAKLJYIJJZ-SFYZADRCSA-N 0 0 183.207 0.868 20 30 ACEDRN C(=NN1CCOCC1)c1ccncc1 254772158 674072950 /nfs/dbraw/zinc/07/29/50/674072950.db2.gz UDUQKJKAQJWDAB-UHFFFAOYSA-N 0 0 191.234 0.748 20 30 ACEDRN N#CCOC(=O)C1(O)CCCC1 306420473 674072955 /nfs/dbraw/zinc/07/29/55/674072955.db2.gz ZQKKLFZLRUIPLA-UHFFFAOYSA-N 0 0 169.180 0.358 20 30 ACEDRN C(=NN1CCOCC1)c1ccco1 254763785 674073030 /nfs/dbraw/zinc/07/30/30/674073030.db2.gz GQDBXTKAUJJTMP-UHFFFAOYSA-N 0 0 180.207 0.946 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCC=CO1 306420479 674073059 /nfs/dbraw/zinc/07/30/59/674073059.db2.gz ZQYXOPDGBWRWBC-QMMMGPOBSA-N 0 0 180.207 0.709 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)OCC#N)CCO1 306415074 674073144 /nfs/dbraw/zinc/07/31/44/674073144.db2.gz PJEAQAKLJYIJJZ-YUMQZZPRSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCNC(=O)N(C)C1CCC1 306411152 674073196 /nfs/dbraw/zinc/07/31/96/674073196.db2.gz OFXQYAORSIXSOO-UHFFFAOYSA-N 0 0 166.224 0.814 20 30 ACEDRN C[C@H](Oc1cccnc1)C(=O)NO 306418666 674073211 /nfs/dbraw/zinc/07/32/11/674073211.db2.gz VLLKZYKBYDBYQS-LURJTMIESA-N 0 0 182.179 0.354 20 30 ACEDRN O=C(NO)c1conc1C1CC1 306359346 674073239 /nfs/dbraw/zinc/07/32/39/674073239.db2.gz LGEGUKZQCGWFNN-UHFFFAOYSA-N 0 0 168.152 0.671 20 30 ACEDRN C#CCNC(=O)NCC1CCC1 306436302 674073501 /nfs/dbraw/zinc/07/35/01/674073501.db2.gz GOOVGHLVMPRHJC-UHFFFAOYSA-N 0 0 166.224 0.719 20 30 ACEDRN C#CCONC(=O)C1=COCCC1 306505367 674073630 /nfs/dbraw/zinc/07/36/30/674073630.db2.gz FIURGGYTILSKDE-UHFFFAOYSA-N 0 0 181.191 0.362 20 30 ACEDRN C=C(Cl)CNC(=O)c1ccncn1 306501084 674073651 /nfs/dbraw/zinc/07/36/51/674073651.db2.gz ZTBLZLDQUUEQAS-UHFFFAOYSA-N 0 0 197.625 0.959 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](C)C1 306430535 674073654 /nfs/dbraw/zinc/07/36/54/674073654.db2.gz XRDDDMIXYDUCGD-MRVPVSSYSA-N 0 0 151.209 0.878 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]1CCO 306437004 674073766 /nfs/dbraw/zinc/07/37/66/674073766.db2.gz FACSPXVHSZCVJW-VIFPVBQESA-N 0 0 181.235 0.383 20 30 ACEDRN Cc1noc(N)c1C(=O)OCC#N 306498874 674073807 /nfs/dbraw/zinc/07/38/07/674073807.db2.gz UXSHSROMSRAXID-UHFFFAOYSA-N 0 0 181.151 0.246 20 30 ACEDRN CC(C)(C)n1cc(C(=O)NO)cn1 306511614 674073949 /nfs/dbraw/zinc/07/39/49/674073949.db2.gz NOGMLFYZFISQRD-UHFFFAOYSA-N 0 0 183.211 0.757 20 30 ACEDRN CC(=O)N[C@H]1CN(CC#N)CC[C@H]1C 964509235 674076012 /nfs/dbraw/zinc/07/60/12/674076012.db2.gz GGAVDOASOMROED-SCZZXKLOSA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N[C@@H]1CN(CC#N)CC[C@@H]1C 964509236 674076018 /nfs/dbraw/zinc/07/60/18/674076018.db2.gz GGAVDOASOMROED-WCBMZHEXSA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N[C@H]1CN(CC#N)CC[C@@H]1C 964509238 674075513 /nfs/dbraw/zinc/07/55/13/674075513.db2.gz GGAVDOASOMROED-WPRPVWTQSA-N 0 0 195.266 0.356 20 30 ACEDRN C=CCCC(=O)NC[C@H]1C[C@H](O)C1 720993113 674075937 /nfs/dbraw/zinc/07/59/37/674075937.db2.gz WGZNARJOMJDIFQ-KYZUINATSA-N 0 0 183.251 0.840 20 30 ACEDRN CC(=O)N[C@@H]1CN(CC#N)CC[C@H]1C 964509233 674076174 /nfs/dbraw/zinc/07/61/74/674076174.db2.gz GGAVDOASOMROED-PSASIEDQSA-N 0 0 195.266 0.356 20 30 ACEDRN N#CCN1CC[C@@H]1CNC(=O)C1CC1 1037981339 674076543 /nfs/dbraw/zinc/07/65/43/674076543.db2.gz RJQRVNPRERXVGD-SECBINFHSA-N 0 0 193.250 0.110 20 30 ACEDRN C#CC[NH2+][C@@H]1CCN(C(=O)C(C)C)C1 967223582 674076546 /nfs/dbraw/zinc/07/65/46/674076546.db2.gz XORDSKSYPDNVAJ-SNVBAGLBSA-N 0 0 194.278 0.466 20 30 ACEDRN C#CC[NH2+][C@@H]1CCN(C(=O)CCC)C1 966217295 674076592 /nfs/dbraw/zinc/07/65/92/674076592.db2.gz HESLEAIYXYVSLW-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN C#CC[NH2+][C@@H]1CCN(C(=O)CC)C1 965960767 674076686 /nfs/dbraw/zinc/07/66/86/674076686.db2.gz NDMYNZQMZCDGJL-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN C#CC[NH2+][C@@H]1CCN(C(=O)C2CC2)C1 965986302 674077143 /nfs/dbraw/zinc/07/71/43/674077143.db2.gz ZHLBLWNAPOMWCV-SNVBAGLBSA-N 0 0 192.262 0.220 20 30 ACEDRN CCCC(=O)N1CC[C@@H](NCC#N)C1 966220168 674077209 /nfs/dbraw/zinc/07/72/09/674077209.db2.gz VTGVMOYEPROAED-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN CCC(=O)N1CC[C@@H](NCC#N)C1 965960778 674077258 /nfs/dbraw/zinc/07/72/58/674077258.db2.gz NQZHVKDOBYYTNE-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN N#CCN1CC[C@H]1CNC(=O)C1CC1 1037981340 674077282 /nfs/dbraw/zinc/07/72/82/674077282.db2.gz RJQRVNPRERXVGD-VIFPVBQESA-N 0 0 193.250 0.110 20 30 ACEDRN C#CCN1CC[C@H](NC(=O)C(C)C)C1 1010220438 674077737 /nfs/dbraw/zinc/07/77/37/674077737.db2.gz RZJDAIMBTACYNW-JTQLQIEISA-N 0 0 194.278 0.466 20 30 ACEDRN C=CCN1C[C@@H]2CC[C@H](C1)N2C(C)=O 1017271715 674078013 /nfs/dbraw/zinc/07/80/13/674078013.db2.gz OKQQYHDMKZAKEI-PHIMTYICSA-N 0 0 194.278 0.868 20 30 ACEDRN C#CC(=O)N[C@@H]1CC12CCC2 721240116 674078068 /nfs/dbraw/zinc/07/80/68/674078068.db2.gz WINNIGVAZIPJKX-SSDOTTSWSA-N 0 0 149.193 0.678 20 30 ACEDRN CC(C)C(=O)N[C@@H]1CCN(CC#N)C1 1010221683 674078075 /nfs/dbraw/zinc/07/80/75/674078075.db2.gz YAVRKLNDSXXNBQ-SECBINFHSA-N 0 0 195.266 0.356 20 30 ACEDRN C#CC(=O)N[C@H]1CC12CCC2 721240120 674078167 /nfs/dbraw/zinc/07/81/67/674078167.db2.gz WINNIGVAZIPJKX-ZETCQYMHSA-N 0 0 149.193 0.678 20 30 ACEDRN C#CCN1CC[C@@H](NC(=O)C(C)C)C1 1010220439 674078298 /nfs/dbraw/zinc/07/82/98/674078298.db2.gz RZJDAIMBTACYNW-SNVBAGLBSA-N 0 0 194.278 0.466 20 30 ACEDRN C#CCN1C[C@@H]2CC[C@H](C1)N2C(C)=O 1017271198 674078614 /nfs/dbraw/zinc/07/86/14/674078614.db2.gz JGSSUMWACFXEDM-PHIMTYICSA-N 0 0 192.262 0.315 20 30 ACEDRN CS(=O)(=O)Oc1ccc(C#N)cc1 38523753 674078667 /nfs/dbraw/zinc/07/86/67/674078667.db2.gz KBEOVAOGOKJRCY-UHFFFAOYSA-N 0 0 197.215 0.897 20 30 ACEDRN C=CCNc1nc(N)nc2nc[nH]c12 114610835 674078695 /nfs/dbraw/zinc/07/86/95/674078695.db2.gz VEFHWZQJZZHJCN-UHFFFAOYSA-N 0 0 190.210 0.533 20 30 ACEDRN CC(C)C(=O)N[C@H]1CCN(CC#N)C1 1010221698 674078699 /nfs/dbraw/zinc/07/86/99/674078699.db2.gz YAVRKLNDSXXNBQ-VIFPVBQESA-N 0 0 195.266 0.356 20 30 ACEDRN O=C(NO)[C@@H]1CC=CCC1 200071768 1169298916 /nfs/dbraw/zinc/29/89/16/1169298916.db2.gz CBOJVUUCTJYXFM-ZCFIWIBFSA-N 0 0 141.170 0.848 20 30 ACEDRN O=C(NO)[C@H]1CC=CCC1 200071802 1169299268 /nfs/dbraw/zinc/29/92/68/1169299268.db2.gz CBOJVUUCTJYXFM-LURJTMIESA-N 0 0 141.170 0.848 20 30 ACEDRN C=CCN1CC(N(C)C(C)=O)C1 1042385114 674080348 /nfs/dbraw/zinc/08/03/48/674080348.db2.gz PAPMFQIHOGCHLG-UHFFFAOYSA-N 0 0 168.240 0.335 20 30 ACEDRN CC#CCN1CC(N(C)C(C)=O)C1 1042389290 674080356 /nfs/dbraw/zinc/08/03/56/674080356.db2.gz JXROVFYBJSHLPB-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN C#CCN1CC(N(C)C(=O)C(C)C)C1 1042487761 674080500 /nfs/dbraw/zinc/08/05/00/674080500.db2.gz GNJMVVWCTTXEAH-UHFFFAOYSA-N 0 0 194.278 0.418 20 30 ACEDRN C#CCCN1CC(N(C)C(=O)CC)C1 1042388904 674080529 /nfs/dbraw/zinc/08/05/29/674080529.db2.gz ZHELNHYBSPUTRB-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CN(C(=O)C1CC1)C1CN(CC#N)C1 1042395146 674080557 /nfs/dbraw/zinc/08/05/57/674080557.db2.gz RKYRYAOIHJKZBU-UHFFFAOYSA-N 0 0 193.250 0.063 20 30 ACEDRN C=CCN1CC(N(C)C(=O)CC)C1 1042381213 674080582 /nfs/dbraw/zinc/08/05/82/674080582.db2.gz BVOXFBSDSBYDSS-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN C#CCN1CC(N(C)C(=O)CC)C1 1042383609 674080584 /nfs/dbraw/zinc/08/05/84/674080584.db2.gz VFIICQZEVVHNRX-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN C=CCN1CC(N(C)C(=O)C(C)C)C1 1042488310 674080608 /nfs/dbraw/zinc/08/06/08/674080608.db2.gz RYGPPXZZFDZUER-UHFFFAOYSA-N 0 0 196.294 0.971 20 30 ACEDRN CCC(=O)N(C)C1CN(CC#N)C1 1042380886 674080613 /nfs/dbraw/zinc/08/06/13/674080613.db2.gz ARFWYLRHGHBUKO-UHFFFAOYSA-N 0 0 181.239 0.063 20 30 ACEDRN CC#CCN1CC(N(C)C(=O)CC)C1 1042389132 674080625 /nfs/dbraw/zinc/08/06/25/674080625.db2.gz HWQQCTRWJFQNPF-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CC(C)C(=O)N(C)C1CN(CC#N)C1 1042487729 674080643 /nfs/dbraw/zinc/08/06/43/674080643.db2.gz FONOBZDLQWJZRH-UHFFFAOYSA-N 0 0 195.266 0.309 20 30 ACEDRN CC(=O)N[C@]1(C)CCN(CC#N)C1 1046087805 674080654 /nfs/dbraw/zinc/08/06/54/674080654.db2.gz XLRDVIBXORHWPI-SECBINFHSA-N 0 0 181.239 0.110 20 30 ACEDRN CC(=O)NC1(C)CCN(CC#N)CC1 1045337120 674080660 /nfs/dbraw/zinc/08/06/60/674080660.db2.gz ZFFMRJLIBGVPOF-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CC(=O)N[C@@]1(C)CCN(CC#N)C1 1046087806 674080668 /nfs/dbraw/zinc/08/06/68/674080668.db2.gz XLRDVIBXORHWPI-VIFPVBQESA-N 0 0 181.239 0.110 20 30 ACEDRN C=C(C)CN1CC(N(C)C(C)=O)C1 1042390057 674080728 /nfs/dbraw/zinc/08/07/28/674080728.db2.gz LVUJYWMTMBZJPU-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN N#C[C@@H](OC(=O)CO)C1CCCCC1 802223834 674081588 /nfs/dbraw/zinc/08/15/88/674081588.db2.gz ALZVHRGPYLHGPV-SECBINFHSA-N 0 0 197.234 0.994 20 30 ACEDRN N#C[C@H](OC(=O)CO)C1CCCCC1 802223835 674081597 /nfs/dbraw/zinc/08/15/97/674081597.db2.gz ALZVHRGPYLHGPV-VIFPVBQESA-N 0 0 197.234 0.994 20 30 ACEDRN C=CCN(C)CN1CCOC1=O 902229351 674081614 /nfs/dbraw/zinc/08/16/14/674081614.db2.gz RQJHYGWSZJLMKD-UHFFFAOYSA-N 0 0 170.212 0.514 20 30 ACEDRN CC(=O)N[C@H]1CCCN(CC#N)CC1 1052124986 674081936 /nfs/dbraw/zinc/08/19/36/674081936.db2.gz IRLNUWRDUHVLTQ-JTQLQIEISA-N 0 0 195.266 0.501 20 30 ACEDRN CC(=O)N[C@@H]1CCCN(CC#N)CC1 1052124987 674081948 /nfs/dbraw/zinc/08/19/48/674081948.db2.gz IRLNUWRDUHVLTQ-SNVBAGLBSA-N 0 0 195.266 0.501 20 30 ACEDRN CCC(=O)N1C[C@H](C)[C@H](NCC#N)C1 1054305911 674082004 /nfs/dbraw/zinc/08/20/04/674082004.db2.gz PRUZZJPZEHJIKU-DTWKUNHWSA-N 0 0 195.266 0.356 20 30 ACEDRN CCC(=O)N1C[C@@H](NCC#N)[C@H](C)C1 1054305913 674082013 /nfs/dbraw/zinc/08/20/13/674082013.db2.gz PRUZZJPZEHJIKU-RKDXNWHRSA-N 0 0 195.266 0.356 20 30 ACEDRN C=CCN1CCOC[C@H]1CNC(C)=O 1050776476 674082059 /nfs/dbraw/zinc/08/20/59/674082059.db2.gz KJMFNKKOPCVVGP-SNVBAGLBSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCN1CCOC[C@@H]1CNC(C)=O 1050776475 674082088 /nfs/dbraw/zinc/08/20/88/674082088.db2.gz KJMFNKKOPCVVGP-JTQLQIEISA-N 0 0 198.266 0.009 20 30 ACEDRN CCC(=O)N1C[C@H](C)[C@@H](NCC#N)C1 1054305912 674082104 /nfs/dbraw/zinc/08/21/04/674082104.db2.gz PRUZZJPZEHJIKU-IUCAKERBSA-N 0 0 195.266 0.356 20 30 ACEDRN CCC(=O)N1C[C@@H](C)[C@@H](NCC#N)C1 1054305910 674082267 /nfs/dbraw/zinc/08/22/67/674082267.db2.gz PRUZZJPZEHJIKU-BDAKNGLRSA-N 0 0 195.266 0.356 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)C[C@H](C)OC 379342888 971633926 /nfs/dbraw/zinc/63/39/26/971633926.db2.gz HONZAOZVRRVETP-JGVFFNPUSA-N 0 0 187.239 0.592 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)C[C@@H](C)OC 379342887 971633937 /nfs/dbraw/zinc/63/39/37/971633937.db2.gz HONZAOZVRRVETP-HTQZYQBOSA-N 0 0 187.239 0.592 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)C[C@@H](C)OC 379342889 971634397 /nfs/dbraw/zinc/63/43/97/971634397.db2.gz HONZAOZVRRVETP-SFYZADRCSA-N 0 0 187.239 0.592 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)C[C@H](C)OC 379342890 971635390 /nfs/dbraw/zinc/63/53/90/971635390.db2.gz HONZAOZVRRVETP-YUMQZZPRSA-N 0 0 187.239 0.592 20 30 ACEDRN CC(C)=NN1CCOCC1 202953611 1169309512 /nfs/dbraw/zinc/30/95/12/1169309512.db2.gz DIOUFZAQZGBPHJ-UHFFFAOYSA-N 0 0 142.202 0.714 20 30 ACEDRN CC(C)=NN1CCN(C)CC1 202953598 1169309646 /nfs/dbraw/zinc/30/96/46/1169309646.db2.gz YHOFORRLWKVIPX-UHFFFAOYSA-N 0 0 155.245 0.630 20 30 ACEDRN CCC1CN(C(=O)CC#N)C1 205532734 1169320524 /nfs/dbraw/zinc/32/05/24/1169320524.db2.gz VPFDFXYLQLMHIM-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN C#Cc1cc(F)c[nH]c1=O 209847390 1169321504 /nfs/dbraw/zinc/32/15/04/1169321504.db2.gz XSZNGUIIILWLRH-UHFFFAOYSA-N 0 0 137.113 0.495 20 30 ACEDRN O=c1cc(O)c2c([nH]1)CCCC2 208601181 1169322151 /nfs/dbraw/zinc/32/21/51/1169322151.db2.gz LUBYRXRUGVFMJG-UHFFFAOYSA-N 0 0 165.192 0.904 20 30 ACEDRN C#Cc1c[nH]c(=O)c(F)c1 209843731 1169322557 /nfs/dbraw/zinc/32/25/57/1169322557.db2.gz ZKXNAGKCLYWZRA-UHFFFAOYSA-N 0 0 137.113 0.495 20 30 ACEDRN N#C[C@H]1CN(C/C=C\Cl)CCO1 211087965 1169324451 /nfs/dbraw/zinc/32/44/51/1169324451.db2.gz SSZXQNLVRPVINO-JQSQLHRZSA-N 0 0 186.642 0.963 20 30 ACEDRN C=CCn1cc(COC)nn1 206646735 1169324854 /nfs/dbraw/zinc/32/48/54/1169324854.db2.gz LGLTWRZDPYGXHJ-UHFFFAOYSA-N 0 0 153.185 0.611 20 30 ACEDRN CONC(=O)C#Cc1ccccc1 217448125 1169337456 /nfs/dbraw/zinc/33/74/56/1169337456.db2.gz MRDSGJFLRWKFLP-UHFFFAOYSA-N 0 0 175.187 0.716 20 30 ACEDRN CCc1nn(C)cc1C(=O)NO 218107983 1169337913 /nfs/dbraw/zinc/33/79/13/1169337913.db2.gz VQDRPINOSNHTCN-UHFFFAOYSA-N 0 0 169.184 0.102 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1CO 217982879 1169338057 /nfs/dbraw/zinc/33/80/57/1169338057.db2.gz OCNSRFSMZYIILE-DJLDLDEBSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1CO 217982941 1169338854 /nfs/dbraw/zinc/33/88/54/1169338854.db2.gz OCNSRFSMZYIILE-IWSPIJDZSA-N 0 0 196.250 0.423 20 30 ACEDRN CN(CCC#N)C(=O)c1ccn(C)n1 218032617 1169339437 /nfs/dbraw/zinc/33/94/37/1169339437.db2.gz ZUQICBHMKOLCBK-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN CN(CCC#N)C(=O)c1cnccn1 218758724 1169343224 /nfs/dbraw/zinc/34/32/24/1169343224.db2.gz YXKIWDVNENHWPM-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN C=C(CC)C(=O)N1CCOCC1 220773697 1169349284 /nfs/dbraw/zinc/34/92/84/1169349284.db2.gz YRAGIAPTWFXZBG-UHFFFAOYSA-N 0 0 169.224 0.811 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CO[C@H](C)C1 221114434 1169349726 /nfs/dbraw/zinc/34/97/26/1169349726.db2.gz VIKYIRPKCFOEJI-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H]1CCC=CO1)C(=O)[O-] 380160619 971681526 /nfs/dbraw/zinc/68/15/26/971681526.db2.gz UTMBGDKQWGGVPY-RKDXNWHRSA-N 0 0 197.234 0.908 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CCC=CO1)C(=O)[O-] 380160605 971681724 /nfs/dbraw/zinc/68/17/24/971681724.db2.gz UTMBGDKQWGGVPY-BDAKNGLRSA-N 0 0 197.234 0.908 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CCC=CO1)C(=O)[O-] 380160613 971682182 /nfs/dbraw/zinc/68/21/82/971682182.db2.gz UTMBGDKQWGGVPY-IUCAKERBSA-N 0 0 197.234 0.908 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H]1CCC=CO1)C(=O)[O-] 380160607 971682187 /nfs/dbraw/zinc/68/21/87/971682187.db2.gz UTMBGDKQWGGVPY-DTWKUNHWSA-N 0 0 197.234 0.908 20 30 ACEDRN C=C(CC)C(=O)NCCO 223918223 1169360146 /nfs/dbraw/zinc/36/01/46/1169360146.db2.gz OYTYFVZSEIHQAO-UHFFFAOYSA-N 0 0 143.186 0.061 20 30 ACEDRN CC1(C(=O)NO)CCOCC1 223571160 1169360300 /nfs/dbraw/zinc/36/03/00/1169360300.db2.gz QQLKCZSEGITQKS-UHFFFAOYSA-N 0 0 159.185 0.309 20 30 ACEDRN Cc1cnc(CNC(=O)[C@H](C)C#N)o1 225071959 1169367880 /nfs/dbraw/zinc/36/78/80/1169367880.db2.gz TZLZIWQANQBYPA-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN C=CCN(CC=C)Cc1nc[nH]n1 225515632 1169369479 /nfs/dbraw/zinc/36/94/79/1169369479.db2.gz CONDXMXKSBRIIQ-UHFFFAOYSA-N 0 0 178.239 0.979 20 30 ACEDRN CCCCCCCNC(=O)CON 224950455 1169369586 /nfs/dbraw/zinc/36/95/86/1169369586.db2.gz IFTDCXFFYWSVOQ-UHFFFAOYSA-N 0 0 188.271 0.963 20 30 ACEDRN Cc1cnc(CNC(=O)[C@@H](C)C#N)o1 225071918 1169370828 /nfs/dbraw/zinc/37/08/28/1169370828.db2.gz TZLZIWQANQBYPA-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN CC(=O)NCC1CCN(CC#N)CC1 225702117 1169371999 /nfs/dbraw/zinc/37/19/99/1169371999.db2.gz OPRKTRMUIKYQDT-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN N#CCCNC(=O)c1cc[nH]c(=O)c1 226406488 1169373863 /nfs/dbraw/zinc/37/38/63/1169373863.db2.gz LPWPIOHXHJVFPW-UHFFFAOYSA-N 0 0 191.190 0.018 20 30 ACEDRN CN(CCC#N)C(=O)c1cn(C)cn1 226553015 1169377248 /nfs/dbraw/zinc/37/72/48/1169377248.db2.gz OMSUWQYBYKYHNL-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN CN(CC#N)C(=O)c1cn(C)cn1 226553295 1169377813 /nfs/dbraw/zinc/37/78/13/1169377813.db2.gz YOZFUDKMTSEOAV-UHFFFAOYSA-N 0 0 178.195 0.016 20 30 ACEDRN C[C@H](O)CCCNC(=O)CC#N 228643993 1169382562 /nfs/dbraw/zinc/38/25/62/1169382562.db2.gz WHUBLPDPUWGPMB-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN Cc1nn(C)cc1C(=O)N(C)CC#N 226639038 1169378184 /nfs/dbraw/zinc/37/81/84/1169378184.db2.gz KLBSGTUEBDCVHK-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN C[C@H](O)CCCNC(=O)[C@H](C)C#N 228650211 1169381472 /nfs/dbraw/zinc/38/14/72/1169381472.db2.gz IZXCKVINRBEGRG-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](O)CCCNC(=O)CC#N 228643985 1169381835 /nfs/dbraw/zinc/38/18/35/1169381835.db2.gz WHUBLPDPUWGPMB-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC[C@@H](C)O 228650183 1169382982 /nfs/dbraw/zinc/38/29/82/1169382982.db2.gz IZXCKVINRBEGRG-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](O)CCCNC(=O)[C@H](C)C#N 228650199 1169383109 /nfs/dbraw/zinc/38/31/09/1169383109.db2.gz IZXCKVINRBEGRG-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](O)CCCNC(=O)[C@@H](C)C#N 228650193 1169383718 /nfs/dbraw/zinc/38/37/18/1169383718.db2.gz IZXCKVINRBEGRG-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@@H](CC)[NH2+]CCS(C)(=O)=O 229514495 1169385948 /nfs/dbraw/zinc/38/59/48/1169385948.db2.gz FRBOSXUNLYTHNW-QMMMGPOBSA-N 0 0 189.280 0.032 20 30 ACEDRN C#C[C@H](CC)[NH2+]CCS(C)(=O)=O 229514504 1169386268 /nfs/dbraw/zinc/38/62/68/1169386268.db2.gz FRBOSXUNLYTHNW-MRVPVSSYSA-N 0 0 189.280 0.032 20 30 ACEDRN C#CC(=O)NCC(C)(C)CCO 229330934 1169386569 /nfs/dbraw/zinc/38/65/69/1169386569.db2.gz VFCZEGXSXCSDKM-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN C[C@H]1CN(C(=O)[C@H](C)C#N)CC[C@H]1O 229378521 1169387223 /nfs/dbraw/zinc/38/72/23/1169387223.db2.gz AABBMHZQBYNGJR-HRDYMLBCSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H]1CN(C(=O)[C@H](C)C#N)CC[C@@H]1O 229378542 1169387458 /nfs/dbraw/zinc/38/74/58/1169387458.db2.gz AABBMHZQBYNGJR-VGMNWLOBSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cc[nH]c(=O)c1 230184751 1169395886 /nfs/dbraw/zinc/39/58/86/1169395886.db2.gz YNXCGJTWWVCWHV-LURJTMIESA-N 0 0 191.190 0.017 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccno1 230723892 1169401229 /nfs/dbraw/zinc/40/12/29/1169401229.db2.gz OWNKQAVMFDHUAO-LURJTMIESA-N 0 0 179.179 0.450 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccno1 230723896 1169401291 /nfs/dbraw/zinc/40/12/91/1169401291.db2.gz OWNKQAVMFDHUAO-ZCFIWIBFSA-N 0 0 179.179 0.450 20 30 ACEDRN CN(CCC#N)C(=O)c1cncnc1 230879556 1169401586 /nfs/dbraw/zinc/40/15/86/1169401586.db2.gz IQXJRNYYMPDOEI-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN CN(CC#N)C(=O)c1cncnc1 230879915 1169402044 /nfs/dbraw/zinc/40/20/44/1169402044.db2.gz XXBGCBOHCHHPOA-UHFFFAOYSA-N 0 0 176.179 0.072 20 30 ACEDRN CCOC1CC(CC(=O)NO)C1 232160603 1169406344 /nfs/dbraw/zinc/40/63/44/1169406344.db2.gz HDIOKSKGDNHENW-UHFFFAOYSA-N 0 0 173.212 0.697 20 30 ACEDRN CCc1cnc(CNC(=O)CC#N)o1 234137083 1169414445 /nfs/dbraw/zinc/41/44/45/1169414445.db2.gz GXLPBGUKEUDCID-UHFFFAOYSA-N 0 0 193.206 0.767 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)c1cnccn1 235079706 1169414993 /nfs/dbraw/zinc/41/49/93/1169414993.db2.gz XHLXRVNMZPMRLM-ZETCQYMHSA-N 0 0 190.206 0.461 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1cccnn1 235418656 1169416098 /nfs/dbraw/zinc/41/60/98/1169416098.db2.gz AWMAKRPVEHNCIA-SSDOTTSWSA-N 0 0 190.206 0.252 20 30 ACEDRN CN(CCC#N)C(=O)c1cncn1C 234295391 1169416309 /nfs/dbraw/zinc/41/63/09/1169416309.db2.gz PBOSOBPFLSKDGK-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN C#CCN(C)C(=O)[C@@](C)(CC)OC 233966534 1169416616 /nfs/dbraw/zinc/41/66/16/1169416616.db2.gz KTNOPWOMSSHANH-SNVBAGLBSA-N 0 0 183.251 0.893 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccncn1 235418697 1169417295 /nfs/dbraw/zinc/41/72/95/1169417295.db2.gz NGVPWMWMEGDGRV-SSDOTTSWSA-N 0 0 190.206 0.252 20 30 ACEDRN C=C(CO)C(=O)NC1CCCCC1 238680679 1169421698 /nfs/dbraw/zinc/42/16/98/1169421698.db2.gz MMUOKSKBEUPGDM-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN N#CCOC(=O)c1cc(O)ccc1O 238720245 1169421892 /nfs/dbraw/zinc/42/18/92/1169421892.db2.gz COHGIEHRMGWYPS-UHFFFAOYSA-N 0 0 193.158 0.778 20 30 ACEDRN Cc1cnc(C(=O)N(C)CCC#N)o1 259560366 1169438849 /nfs/dbraw/zinc/43/88/49/1169438849.db2.gz BXPRUCCITJOPEQ-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1cnco1 259642500 1169438929 /nfs/dbraw/zinc/43/89/29/1169438929.db2.gz LQBDEVPOCURHSB-ZETCQYMHSA-N 0 0 193.206 0.906 20 30 ACEDRN N#CCCNC(=O)c1cnco1 259673684 1169439711 /nfs/dbraw/zinc/43/97/11/1169439711.db2.gz OSVLMXYBVFPLSW-UHFFFAOYSA-N 0 0 165.152 0.318 20 30 ACEDRN Cc1cc(C(=O)N(C)CC#N)ncn1 259664520 1169439748 /nfs/dbraw/zinc/43/97/48/1169439748.db2.gz NXTYWVAJJPTOFN-UHFFFAOYSA-N 0 0 190.206 0.381 20 30 ACEDRN Cc1nccc(C(=O)N(C)CC#N)n1 259671488 1169440085 /nfs/dbraw/zinc/44/00/85/1169440085.db2.gz OPQXOZCSKBBAIP-UHFFFAOYSA-N 0 0 190.206 0.381 20 30 ACEDRN CC(=O)c1cn(CC#N)nn1 259463994 1169440058 /nfs/dbraw/zinc/44/00/58/1169440058.db2.gz AJSVRMCJRXYQQO-UHFFFAOYSA-N 0 0 150.141 0.004 20 30 ACEDRN Cc1ncncc1C(=O)NCCC#N 259637035 1169440222 /nfs/dbraw/zinc/44/02/22/1169440222.db2.gz LDGXMWOBXGKOCF-UHFFFAOYSA-N 0 0 190.206 0.429 20 30 ACEDRN CN(CCC#N)C(=O)c1ccncn1 259644556 1169440702 /nfs/dbraw/zinc/44/07/02/1169440702.db2.gz LUAWRPIOFHZDRO-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1cnco1 259642499 1169441096 /nfs/dbraw/zinc/44/10/96/1169441096.db2.gz LQBDEVPOCURHSB-SSDOTTSWSA-N 0 0 193.206 0.906 20 30 ACEDRN C[C@@H](C#N)NC(=O)Cc1cscn1 259758280 1169442179 /nfs/dbraw/zinc/44/21/79/1169442179.db2.gz ZFQULPFQCWPDQJ-LURJTMIESA-N 0 0 195.247 0.714 20 30 ACEDRN N#CCCNC(=O)Cc1cscn1 259740296 1169442815 /nfs/dbraw/zinc/44/28/15/1169442815.db2.gz XITHXMYGZNBQPR-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN Cc1conc1C(=O)NCC#N 259702505 1169442943 /nfs/dbraw/zinc/44/29/43/1169442943.db2.gz RVHKKWNDJLDPMK-UHFFFAOYSA-N 0 0 165.152 0.236 20 30 ACEDRN CN(CC#N)C(=O)c1cnco1 259733290 1169443148 /nfs/dbraw/zinc/44/31/48/1169443148.db2.gz WOUQUKPOKBRCQS-UHFFFAOYSA-N 0 0 165.152 0.270 20 30 ACEDRN Cc1ncncc1C(=O)N(C)CC#N 259744515 1169443328 /nfs/dbraw/zinc/44/33/28/1169443328.db2.gz XZQWDQZGEHUEDE-UHFFFAOYSA-N 0 0 190.206 0.381 20 30 ACEDRN Cc1cc(CC(=O)NCCC#N)no1 259846570 1169443463 /nfs/dbraw/zinc/44/34/63/1169443463.db2.gz FRZLVTZWRTWPBM-UHFFFAOYSA-N 0 0 193.206 0.555 20 30 ACEDRN Cc1cc(CC(=O)NCC#N)no1 259954875 1169445039 /nfs/dbraw/zinc/44/50/39/1169445039.db2.gz LHBKPYQECJSSRD-UHFFFAOYSA-N 0 0 179.179 0.165 20 30 ACEDRN COC(=O)NCc1ccnc(C#N)c1 260000608 1169445727 /nfs/dbraw/zinc/44/57/27/1169445727.db2.gz GABGMSGRWXFCMQ-UHFFFAOYSA-N 0 0 191.190 0.809 20 30 ACEDRN N#CCNC(=O)CC1CCOCC1 259971187 1169445816 /nfs/dbraw/zinc/44/58/16/1169445816.db2.gz MCXSODHUCBAKPZ-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN N#CCCS(=O)(=O)CCF 259951264 1169446032 /nfs/dbraw/zinc/44/60/32/1169446032.db2.gz DMQKUVRUBCCDMM-UHFFFAOYSA-N 0 0 165.189 0.284 20 30 ACEDRN CC(=O)N1CCC(CNCC#N)CC1 260074888 1169446721 /nfs/dbraw/zinc/44/67/21/1169446721.db2.gz MJLGPXXZNACXEA-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN Cc1cc(CC(=O)N[C@@H](C)C#N)no1 260213110 1169447560 /nfs/dbraw/zinc/44/75/60/1169447560.db2.gz WAGSJQXZZQODFN-LURJTMIESA-N 0 0 193.206 0.554 20 30 ACEDRN N#CCNC(=O)C[C@@H]1CCCOC1 260158894 1169447633 /nfs/dbraw/zinc/44/76/33/1169447633.db2.gz SZTKOKPRTGZGAD-QMMMGPOBSA-N 0 0 182.223 0.443 20 30 ACEDRN Cc1noc2ncn(CC#N)c(=O)c12 260378714 1169447980 /nfs/dbraw/zinc/44/79/80/1169447980.db2.gz YEQUCWIIHSXLFN-UHFFFAOYSA-N 0 0 190.162 0.217 20 30 ACEDRN N#CCNC(=O)C[C@H]1CCCOC1 260158636 1169449118 /nfs/dbraw/zinc/44/91/18/1169449118.db2.gz SZTKOKPRTGZGAD-MRVPVSSYSA-N 0 0 182.223 0.443 20 30 ACEDRN N#Cc1nccc(-n2ccnc2)n1 260630163 1169451562 /nfs/dbraw/zinc/45/15/62/1169451562.db2.gz SSDJDXBOTKGHOS-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN N#CCOc1cncnc1 261017274 1169452529 /nfs/dbraw/zinc/45/25/29/1169452529.db2.gz XVGPGFMLEPAJLV-UHFFFAOYSA-N 0 0 135.126 0.379 20 30 ACEDRN N#C[C@H]1CC[C@@H](N2C(=O)CNC2=O)C1 261130939 1169454989 /nfs/dbraw/zinc/45/49/89/1169454989.db2.gz MAPAZUCSVZXTJP-NKWVEPMBSA-N 0 0 193.206 0.230 20 30 ACEDRN C[C@@H](C#N)SCC(=O)N(C)C 300778458 1169461238 /nfs/dbraw/zinc/46/12/38/1169461238.db2.gz TZPLRZGWHRSAFE-LURJTMIESA-N 0 0 172.253 0.720 20 30 ACEDRN C[C@H](C#N)SCC(=O)N(C)C 300778460 1169461446 /nfs/dbraw/zinc/46/14/46/1169461446.db2.gz TZPLRZGWHRSAFE-ZCFIWIBFSA-N 0 0 172.253 0.720 20 30 ACEDRN C#CCN(CC#N)C(=O)C=C 300765525 1169461754 /nfs/dbraw/zinc/46/17/54/1169461754.db2.gz XYXPDNBBQJYOFA-UHFFFAOYSA-N 0 0 148.165 0.158 20 30 ACEDRN C#CC(=O)N(C)Cc1nccs1 306178881 1169465551 /nfs/dbraw/zinc/46/55/51/1169465551.db2.gz ZMDSPRFVYGWVFM-UHFFFAOYSA-N 0 0 180.232 0.735 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CC[C@H](O)C1 300371860 1169461953 /nfs/dbraw/zinc/46/19/53/1169461953.db2.gz VYFUWVSSJFOXIG-HLTSFMKQSA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@@H](C#N)SCC(N)=O 300810917 1169462096 /nfs/dbraw/zinc/46/20/96/1169462096.db2.gz KYYZMINOIJRQME-YFKPBYRVSA-N 0 0 158.226 0.507 20 30 ACEDRN CC[C@H](C#N)SCC(N)=O 300810913 1169462292 /nfs/dbraw/zinc/46/22/92/1169462292.db2.gz KYYZMINOIJRQME-RXMQYKEDSA-N 0 0 158.226 0.507 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CC[C@H](O)C1 300371863 1169462350 /nfs/dbraw/zinc/46/23/50/1169462350.db2.gz VYFUWVSSJFOXIG-VGMNWLOBSA-N 0 0 196.250 0.423 20 30 ACEDRN N#Cc1ncccc1SCC(N)=O 300884564 1169463589 /nfs/dbraw/zinc/46/35/89/1169463589.db2.gz ZZRHBJQWDGKVBE-UHFFFAOYSA-N 0 0 193.231 0.531 20 30 ACEDRN C#CCONC(=O)c1cncc(F)c1 306180496 1169465219 /nfs/dbraw/zinc/46/52/19/1169465219.db2.gz KUDINTISNFKJOO-UHFFFAOYSA-N 0 0 194.165 0.515 20 30 ACEDRN Cn1cnnc1[C@@H]1CCCN1CC#N 306176770 1169465310 /nfs/dbraw/zinc/46/53/10/1169465310.db2.gz NVFDYRDROPVKNC-QMMMGPOBSA-N 0 0 191.238 0.476 20 30 ACEDRN C#CCN1CCO[C@H](C(F)(F)F)C1 306180560 1169465348 /nfs/dbraw/zinc/46/53/48/1169465348.db2.gz SARMNQJLSHIWRO-ZETCQYMHSA-N 0 0 193.168 0.883 20 30 ACEDRN Cn1cnnc1[C@H]1CCCN1CC#N 306176769 1169465385 /nfs/dbraw/zinc/46/53/85/1169465385.db2.gz NVFDYRDROPVKNC-MRVPVSSYSA-N 0 0 191.238 0.476 20 30 ACEDRN C#CCN1CCO[C@@H](C(F)(F)F)C1 306180559 1169465403 /nfs/dbraw/zinc/46/54/03/1169465403.db2.gz SARMNQJLSHIWRO-SSDOTTSWSA-N 0 0 193.168 0.883 20 30 ACEDRN O=C(NO)c1ccc2nccn2c1 306230509 1169466953 /nfs/dbraw/zinc/46/69/53/1169466953.db2.gz AKQCIOULIBXCIR-UHFFFAOYSA-N 0 0 177.163 0.453 20 30 ACEDRN Cc1nc(C(=O)N(C)CC#N)c[nH]1 306231282 1169467553 /nfs/dbraw/zinc/46/75/53/1169467553.db2.gz JWQDOUDJAHCCOD-UHFFFAOYSA-N 0 0 178.195 0.314 20 30 ACEDRN Cc1cc(CNC(=O)CC#N)[nH]n1 306239036 1169467688 /nfs/dbraw/zinc/46/76/88/1169467688.db2.gz JJPFFHXGDFYMOU-UHFFFAOYSA-N 0 0 178.195 0.248 20 30 ACEDRN O=C(NO)c1ncc(Cl)s1 306235804 1169468252 /nfs/dbraw/zinc/46/82/52/1169468252.db2.gz OMQCNAGQMXJCHI-UHFFFAOYSA-N 0 0 178.600 0.916 20 30 ACEDRN C#CCONC(=O)[C@H]1CCCSC1 306252509 1169469042 /nfs/dbraw/zinc/46/90/42/1169469042.db2.gz MNVSNYFMJDGPCF-QMMMGPOBSA-N 0 0 199.275 0.811 20 30 ACEDRN Cc1noc(C)c1CCC(=O)NO 306250855 1169469238 /nfs/dbraw/zinc/46/92/38/1169469238.db2.gz SSXGCGYQVWTFCO-UHFFFAOYSA-N 0 0 184.195 0.729 20 30 ACEDRN N#CCn1cc(C#N)ccc1=O 306253437 1169469550 /nfs/dbraw/zinc/46/95/50/1169469550.db2.gz MXOHDHCKFKCSEO-UHFFFAOYSA-N 0 0 159.148 0.244 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cn(C)cn1 306277996 1169470205 /nfs/dbraw/zinc/47/02/05/1169470205.db2.gz VJXFHKDONPBYDY-LURJTMIESA-N 0 0 179.179 0.489 20 30 ACEDRN CCn1nnnc1S[C@H](C)C#N 306273546 1169470317 /nfs/dbraw/zinc/47/03/17/1169470317.db2.gz ZOEHNSYFIJOOKX-RXMQYKEDSA-N 0 0 183.240 0.697 20 30 ACEDRN CCn1nnnc1S[C@@H](C)C#N 306273547 1169470485 /nfs/dbraw/zinc/47/04/85/1169470485.db2.gz ZOEHNSYFIJOOKX-YFKPBYRVSA-N 0 0 183.240 0.697 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cn(C)cn1 306277997 1169470508 /nfs/dbraw/zinc/47/05/08/1169470508.db2.gz VJXFHKDONPBYDY-ZCFIWIBFSA-N 0 0 179.179 0.489 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1CC(=O)C1 306307728 1169471587 /nfs/dbraw/zinc/47/15/87/1169471587.db2.gz FVCDRNSTUUUQSN-LURJTMIESA-N 0 0 180.207 0.384 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1CC(=O)C1 306307734 1169471602 /nfs/dbraw/zinc/47/16/02/1169471602.db2.gz FVCDRNSTUUUQSN-ZCFIWIBFSA-N 0 0 180.207 0.384 20 30 ACEDRN CC1(CN2CC(O)(CC#N)C2)CC1 306362424 1169473350 /nfs/dbraw/zinc/47/33/50/1169473350.db2.gz SRGIRIDTANEXHK-UHFFFAOYSA-N 0 0 180.251 0.747 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC1 306359405 1169473561 /nfs/dbraw/zinc/47/35/61/1169473561.db2.gz CKDSUDRDYHZGLE-ZCFIWIBFSA-N 0 0 138.170 0.378 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC1 306359404 1169474030 /nfs/dbraw/zinc/47/40/30/1169474030.db2.gz CKDSUDRDYHZGLE-LURJTMIESA-N 0 0 138.170 0.378 20 30 ACEDRN N#Cc1cnn(Cc2csnn2)c1 306371364 1169474712 /nfs/dbraw/zinc/47/47/12/1169474712.db2.gz DTROSCPLOCDPKI-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN N#CCCNc1nccc(CO)n1 306401725 1169476733 /nfs/dbraw/zinc/47/67/33/1169476733.db2.gz PZZRXNXMQHIKHH-UHFFFAOYSA-N 0 0 178.195 0.294 20 30 ACEDRN Cc1cc(NCCC#N)nc(CO)n1 306394524 1169476855 /nfs/dbraw/zinc/47/68/55/1169476855.db2.gz INYVBFPYHOSGAP-UHFFFAOYSA-N 0 0 192.222 0.603 20 30 ACEDRN CC(C)[C@@]1(CO)CCN(CC#N)C1 306389465 1169477424 /nfs/dbraw/zinc/47/74/24/1169477424.db2.gz XAVINGSIEQOCTL-JTQLQIEISA-N 0 0 182.267 0.850 20 30 ACEDRN CS(C)(=O)=NC(=O)CC#N 306388589 1169477491 /nfs/dbraw/zinc/47/74/91/1169477491.db2.gz UFPGAJQZGDPKDE-UHFFFAOYSA-N 0 0 160.198 0.154 20 30 ACEDRN N#CCNC(=O)Cc1cccnc1 306414188 1169478854 /nfs/dbraw/zinc/47/88/54/1169478854.db2.gz NTLDQUBTZNYCDK-UHFFFAOYSA-N 0 0 175.191 0.264 20 30 ACEDRN C[C@H](CO)Nc1cccc(CC#N)n1 306425083 1169479136 /nfs/dbraw/zinc/47/91/36/1169479136.db2.gz JCDSFHZUTUNSGO-MRVPVSSYSA-N 0 0 191.234 0.940 20 30 ACEDRN Cn1ncc(C(=O)NO)c1C(F)F 306434741 1169480285 /nfs/dbraw/zinc/48/02/85/1169480285.db2.gz ARNJYWAWUHFJMU-UHFFFAOYSA-N 0 0 191.137 0.477 20 30 ACEDRN CC(=O)N1CC(C)(C#N)C1 306456032 1169481026 /nfs/dbraw/zinc/48/10/26/1169481026.db2.gz RJYFVHPDGWNDGX-UHFFFAOYSA-N 0 0 138.170 0.378 20 30 ACEDRN CN(CC#N)C(=O)C(C)(C)F 306458461 1169481335 /nfs/dbraw/zinc/48/13/35/1169481335.db2.gz ZFXNNEQXCVBXCJ-UHFFFAOYSA-N 0 0 158.176 0.716 20 30 ACEDRN C#CC(=O)N1CCC[C@H](OC)CC1 306457829 1169481446 /nfs/dbraw/zinc/48/14/46/1169481446.db2.gz WNXHJDKYGMJKDW-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN N#CCC(=O)NCC1(C#N)CC1 306479415 1169482084 /nfs/dbraw/zinc/48/20/84/1169482084.db2.gz DGNKDXQSZWGSIX-UHFFFAOYSA-N 0 0 163.180 0.320 20 30 ACEDRN N#CCC(=O)N1CCn2nccc21 306576474 1169483898 /nfs/dbraw/zinc/48/38/98/1169483898.db2.gz TWCYRZONHLVGLU-UHFFFAOYSA-N 0 0 176.179 0.143 20 30 ACEDRN C#CC(=O)N1CCC[C@](C)(CO)C1 306693685 1169486647 /nfs/dbraw/zinc/48/66/47/1169486647.db2.gz RPVYJFYQIDNNPX-JTQLQIEISA-N 0 0 181.235 0.241 20 30 ACEDRN N#CCOC(=O)c1csc(N)n1 306699040 1169486671 /nfs/dbraw/zinc/48/66/71/1169486671.db2.gz DWWGAXRULMUEBU-UHFFFAOYSA-N 0 0 183.192 0.406 20 30 ACEDRN C=CC[N@@H+](CCOC)[C@@H](C)C(=O)[O-] 382478033 971816478 /nfs/dbraw/zinc/81/64/78/971816478.db2.gz KSIIIFXKRCFKPY-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C=CC[N@@H+](CCOC)[C@H](C)C(=O)[O-] 382478032 971816741 /nfs/dbraw/zinc/81/67/41/971816741.db2.gz KSIIIFXKRCFKPY-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN N#CCCNc1ccc(C(N)=O)cn1 306794687 1169489815 /nfs/dbraw/zinc/48/98/15/1169489815.db2.gz IBTSXTBYZDXFJT-UHFFFAOYSA-N 0 0 190.206 0.506 20 30 ACEDRN N#CCN1CCC(F)(F)[C@@H](CO)C1 306879381 1169490938 /nfs/dbraw/zinc/49/09/38/1169490938.db2.gz DYHQIPQSQFJJNY-SSDOTTSWSA-N 0 0 190.193 0.459 20 30 ACEDRN Cc1nc(C#N)c(C#N)n1CC#N 306881254 1169491336 /nfs/dbraw/zinc/49/13/36/1169491336.db2.gz LWXCHEOXRYPZLG-UHFFFAOYSA-N 0 0 171.163 0.458 20 30 ACEDRN N#CCN1CCC(F)(F)[C@H](CO)C1 306879382 1169491979 /nfs/dbraw/zinc/49/19/79/1169491979.db2.gz DYHQIPQSQFJJNY-ZETCQYMHSA-N 0 0 190.193 0.459 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC(C#N)CC1 306925965 1169493004 /nfs/dbraw/zinc/49/30/04/1169493004.db2.gz OGGFFGKIOZMLOV-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CC[N@H+](CC1CC1)[C@H](C=C)C(=O)[O-] 382544948 971821509 /nfs/dbraw/zinc/82/15/09/971821509.db2.gz YMWCPPLJYXLZEC-SNVBAGLBSA-N 0 0 193.246 0.971 20 30 ACEDRN C#CC[N@H+](CC1CC1)[C@@H](C=C)C(=O)[O-] 382544946 971821544 /nfs/dbraw/zinc/82/15/44/971821544.db2.gz YMWCPPLJYXLZEC-JTQLQIEISA-N 0 0 193.246 0.971 20 30 ACEDRN N#CCSCCC(N)=O 306958810 1169494478 /nfs/dbraw/zinc/49/44/78/1169494478.db2.gz WKOSRCWIWMANNA-UHFFFAOYSA-N 0 0 144.199 0.119 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1csnn1 306945436 1169494600 /nfs/dbraw/zinc/49/46/00/1169494600.db2.gz LCIWKBHQKDVWEM-SSDOTTSWSA-N 0 0 181.264 0.992 20 30 ACEDRN C#CC(C)(C)N(C)S(=O)(=O)CC 306949515 1169495379 /nfs/dbraw/zinc/49/53/79/1169495379.db2.gz WGBMVBCGQSLNJI-UHFFFAOYSA-N 0 0 189.280 0.680 20 30 ACEDRN O=C(CCc1nccs1)NO 306953354 1169495572 /nfs/dbraw/zinc/49/55/72/1169495572.db2.gz IAVILCUPAINHFZ-UHFFFAOYSA-N 0 0 172.209 0.581 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC1COC1 306965872 1169495612 /nfs/dbraw/zinc/49/56/12/1169495612.db2.gz NXGYNBIIRLLNIH-LURJTMIESA-N 0 0 168.196 0.051 20 30 ACEDRN C#CC(=O)N(C)C[C@H]1CCCCO1 306963884 1169495928 /nfs/dbraw/zinc/49/59/28/1169495928.db2.gz IHEOJTWAQFHNBP-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCNC(=O)Cc1ccncc1 306944180 1169496135 /nfs/dbraw/zinc/49/61/35/1169496135.db2.gz JKXJBCRSXGEBAO-UHFFFAOYSA-N 0 0 174.203 0.374 20 30 ACEDRN O=C(CCc1cscn1)NO 306961819 1169496145 /nfs/dbraw/zinc/49/61/45/1169496145.db2.gz JNDFABPGFFEOCD-UHFFFAOYSA-N 0 0 172.209 0.581 20 30 ACEDRN C#CC(=O)N1CC(C(C)C)C1 306962300 1169496266 /nfs/dbraw/zinc/49/62/66/1169496266.db2.gz KABOLGASJBVCCS-UHFFFAOYSA-N 0 0 151.209 0.734 20 30 ACEDRN N#CC1(C(=O)NO)CCC1 306946288 1169496361 /nfs/dbraw/zinc/49/63/61/1169496361.db2.gz MHSZWTQGAOTITF-UHFFFAOYSA-N 0 0 140.142 0.186 20 30 ACEDRN C#C[C@H](C)N(C)Cc1csnn1 306945437 1169496337 /nfs/dbraw/zinc/49/63/37/1169496337.db2.gz LCIWKBHQKDVWEM-ZETCQYMHSA-N 0 0 181.264 0.992 20 30 ACEDRN C#CC(=O)N1CCO[C@@](C)(CC)C1 306946224 1169496530 /nfs/dbraw/zinc/49/65/30/1169496530.db2.gz MCHDBLRAPUCRIS-JTQLQIEISA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)N1CCSC(C)(C)C1 306950433 1169496532 /nfs/dbraw/zinc/49/65/32/1169496532.db2.gz YZNAFPHSPZXEJT-UHFFFAOYSA-N 0 0 183.276 0.974 20 30 ACEDRN Cc1ncc(CNC(=O)CC#N)o1 306962783 1169496602 /nfs/dbraw/zinc/49/66/02/1169496602.db2.gz GRGRHGILBUTJML-UHFFFAOYSA-N 0 0 179.179 0.513 20 30 ACEDRN CC(C)(C)n1cc(C(=O)NO)nn1 306948358 1169496791 /nfs/dbraw/zinc/49/67/91/1169496791.db2.gz SOINLQHISFTTSP-UHFFFAOYSA-N 0 0 184.199 0.152 20 30 ACEDRN Cc1noc(C)c1C(=O)NO 306953738 1169496815 /nfs/dbraw/zinc/49/68/15/1169496815.db2.gz IWERTYMDSUIEPJ-UHFFFAOYSA-N 0 0 156.141 0.410 20 30 ACEDRN CC#CC(=O)NCC1([S@@](C)=O)CC1 307027039 1169497939 /nfs/dbraw/zinc/49/79/39/1169497939.db2.gz ZHPONFHHZPEZMA-CYBMUJFWSA-N 0 0 199.275 0.037 20 30 ACEDRN CC#CC(=O)NCC1([S@](C)=O)CC1 307027040 1169497946 /nfs/dbraw/zinc/49/79/46/1169497946.db2.gz ZHPONFHHZPEZMA-ZDUSSCGKSA-N 0 0 199.275 0.037 20 30 ACEDRN Cc1ocnc1CNC(=O)[C@@H](C)C#N 307063955 1169498864 /nfs/dbraw/zinc/49/88/64/1169498864.db2.gz HMXSIDPQOUXPLR-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN Cc1ocnc1CNC(=O)[C@H](C)C#N 307063956 1169498887 /nfs/dbraw/zinc/49/88/87/1169498887.db2.gz HMXSIDPQOUXPLR-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN CCc1ncc(C(=O)NO)s1 307060910 1169499120 /nfs/dbraw/zinc/49/91/20/1169499120.db2.gz NXZVGXYHZNZHQE-UHFFFAOYSA-N 0 0 172.209 0.825 20 30 ACEDRN C[C@H]1C[C@@H](O)CN(C(=O)[C@@H](C)C#N)C1 307065885 1169499672 /nfs/dbraw/zinc/49/96/72/1169499672.db2.gz SRCSVDRISCJQIK-XHNCKOQMSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H]1C[C@@H](O)CN(C(=O)[C@H](C)C#N)C1 307065884 1169499949 /nfs/dbraw/zinc/49/99/49/1169499949.db2.gz SRCSVDRISCJQIK-DJLDLDEBSA-N 0 0 196.250 0.375 20 30 ACEDRN C#CCNc1cc(C)nc(COC)n1 307077043 1169501117 /nfs/dbraw/zinc/50/11/17/1169501117.db2.gz PCUQCWGFFUQCOA-UHFFFAOYSA-N 0 0 191.234 0.977 20 30 ACEDRN CC#CC(=O)NCC(C)(C)OC 307082253 1169501241 /nfs/dbraw/zinc/50/12/41/1169501241.db2.gz UJGMUZUGRKXSHR-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](C)c1ncon1 307096173 1169502567 /nfs/dbraw/zinc/50/25/67/1169502567.db2.gz CSZINHRJDGMJCU-PHDIDXHHSA-N 0 0 194.194 0.406 20 30 ACEDRN C#CCNC(=S)NC[C@@H]1CCOC1 307085263 1169502890 /nfs/dbraw/zinc/50/28/90/1169502890.db2.gz MCQARKVHOTTXKD-QMMMGPOBSA-N 0 0 198.291 0.120 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)c1ncon1 307096176 1169502931 /nfs/dbraw/zinc/50/29/31/1169502931.db2.gz CSZINHRJDGMJCU-RITPCOANSA-N 0 0 194.194 0.406 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)c1cn[nH]c1 307078680 1169502942 /nfs/dbraw/zinc/50/29/42/1169502942.db2.gz QMXNWRVNUHVVQM-SNVBAGLBSA-N 0 0 191.234 0.941 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)c1ncon1 307096169 1169503203 /nfs/dbraw/zinc/50/32/03/1169503203.db2.gz CSZINHRJDGMJCU-NTSWFWBYSA-N 0 0 194.194 0.406 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](C)c1ncon1 307096180 1169503569 /nfs/dbraw/zinc/50/35/69/1169503569.db2.gz CSZINHRJDGMJCU-WDSKDSINSA-N 0 0 194.194 0.406 20 30 ACEDRN O=C(NO)C1CC(F)(F)C1 307157098 1169505420 /nfs/dbraw/zinc/50/54/20/1169505420.db2.gz XOSXOOVCSBQKQG-UHFFFAOYSA-N 0 0 151.112 0.537 20 30 ACEDRN Cn1cc(C(=O)NO)c(C(F)F)n1 307205571 1169506133 /nfs/dbraw/zinc/50/61/33/1169506133.db2.gz JYMQROWTHOMEOP-UHFFFAOYSA-N 0 0 191.137 0.477 20 30 ACEDRN C[C@@H](C(=O)NCC#N)n1cccc1 307196268 1169506604 /nfs/dbraw/zinc/50/66/04/1169506604.db2.gz TVBFXTVNVJVGQO-QMMMGPOBSA-N 0 0 177.207 0.689 20 30 ACEDRN C#CC(=O)NCC1([S@@](C)=O)CCC1 307192372 1169507004 /nfs/dbraw/zinc/50/70/04/1169507004.db2.gz LRZXENWJQAOQAF-CYBMUJFWSA-N 0 0 199.275 0.037 20 30 ACEDRN Cc1nc[nH]c1CNC(=O)CC#N 307193410 1169507187 /nfs/dbraw/zinc/50/71/87/1169507187.db2.gz NTPIKGMHEUWBPZ-UHFFFAOYSA-N 0 0 178.195 0.248 20 30 ACEDRN C[C@H](C(=O)NCC#N)n1cccc1 307196267 1169507501 /nfs/dbraw/zinc/50/75/01/1169507501.db2.gz TVBFXTVNVJVGQO-MRVPVSSYSA-N 0 0 177.207 0.689 20 30 ACEDRN Cn1cnnc1NC(=O)C(C)(C)C#N 307244237 1169509784 /nfs/dbraw/zinc/50/97/84/1169509784.db2.gz UMGQHCPGJWCKTJ-UHFFFAOYSA-N 0 0 193.210 0.303 20 30 ACEDRN N#CCC(=O)N[C@@H]1CC12CCOCC2 307232381 1169509972 /nfs/dbraw/zinc/50/99/72/1169509972.db2.gz CVNSLKGMPWZPSC-MRVPVSSYSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CCC(=O)N[C@H]1CC12CCOCC2 307232382 1169510423 /nfs/dbraw/zinc/51/04/23/1169510423.db2.gz CVNSLKGMPWZPSC-QMMMGPOBSA-N 0 0 194.234 0.585 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H](O)CC1 307219815 1169510707 /nfs/dbraw/zinc/51/07/07/1169510707.db2.gz OKTFJMOEVDRDGE-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@H](O)CC1 307219812 1169511794 /nfs/dbraw/zinc/51/17/94/1169511794.db2.gz OKTFJMOEVDRDGE-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H](O)CC1 307219813 1169511920 /nfs/dbraw/zinc/51/19/20/1169511920.db2.gz OKTFJMOEVDRDGE-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@H](O)CC1 307219814 1169512102 /nfs/dbraw/zinc/51/21/02/1169512102.db2.gz OKTFJMOEVDRDGE-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN COCC#CCSc1n[nH]c(C)n1 307258719 1169512860 /nfs/dbraw/zinc/51/28/60/1169512860.db2.gz CVLWKQVAQUAYAB-UHFFFAOYSA-N 0 0 197.263 0.855 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@@H]1CCOC1 307297458 1169513497 /nfs/dbraw/zinc/51/34/97/1169513497.db2.gz SBRRMOISYOBTOS-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CC(=O)N1CCC(C#N)CC1 307296008 1169513658 /nfs/dbraw/zinc/51/36/58/1169513658.db2.gz OBXLWBPKJXAQOI-UHFFFAOYSA-N 0 0 164.208 0.935 20 30 ACEDRN Cc1nc(C(=O)OCC#N)co1 307321622 1169515613 /nfs/dbraw/zinc/51/56/13/1169515613.db2.gz XCQZLFLBKISHTP-UHFFFAOYSA-N 0 0 166.136 0.663 20 30 ACEDRN Cc1c(NC(=O)CC#N)cnn1C 307350343 1169516508 /nfs/dbraw/zinc/51/65/08/1169516508.db2.gz AMQDQLAISJGWID-UHFFFAOYSA-N 0 0 178.195 0.581 20 30 ACEDRN C[C@H](NC(=O)CC#N)c1ncon1 307387523 1169520619 /nfs/dbraw/zinc/52/06/19/1169520619.db2.gz DAFHDUXIPMSQDP-YFKPBYRVSA-N 0 0 180.167 0.160 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1cncn1C 307395818 1169520683 /nfs/dbraw/zinc/52/06/83/1169520683.db2.gz ACYLKRPTKRZJOO-SSDOTTSWSA-N 0 0 192.222 0.196 20 30 ACEDRN N#Cc1cncn(CCCF)c1=O 307420780 1169520794 /nfs/dbraw/zinc/52/07/94/1169520794.db2.gz ZQWGOGDYDNBFJF-UHFFFAOYSA-N 0 0 181.170 0.475 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1cncn1C 307395820 1169520805 /nfs/dbraw/zinc/52/08/05/1169520805.db2.gz ACYLKRPTKRZJOO-ZETCQYMHSA-N 0 0 192.222 0.196 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1ncon1 307387520 1169520987 /nfs/dbraw/zinc/52/09/87/1169520987.db2.gz DAFHDUXIPMSQDP-RXMQYKEDSA-N 0 0 180.167 0.160 20 30 ACEDRN N#CCOC(=O)[C@@]1(F)CCOC1 307439839 1169521541 /nfs/dbraw/zinc/52/15/41/1169521541.db2.gz XGBATBYWTPYPBO-SSDOTTSWSA-N 0 0 173.143 0.182 20 30 ACEDRN CN(CC#N)Cc1nccc(N)n1 307443135 1169521552 /nfs/dbraw/zinc/52/15/52/1169521552.db2.gz NZCPFTVKRBPAMT-UHFFFAOYSA-N 0 0 177.211 0.014 20 30 ACEDRN CC(F)(F)CCC(=O)NO 307436508 1169521570 /nfs/dbraw/zinc/52/15/70/1169521570.db2.gz UBDTWVDBSWYORG-UHFFFAOYSA-N 0 0 153.128 0.927 20 30 ACEDRN N#CCOC(=O)[C@]1(F)CCOC1 307439840 1169521603 /nfs/dbraw/zinc/52/16/03/1169521603.db2.gz XGBATBYWTPYPBO-ZETCQYMHSA-N 0 0 173.143 0.182 20 30 ACEDRN N#CCNC(=O)Cc1cncs1 307474089 1169523321 /nfs/dbraw/zinc/52/33/21/1169523321.db2.gz SDDQMMWNLUVMAV-UHFFFAOYSA-N 0 0 181.220 0.325 20 30 ACEDRN Cc1nn(C)cc1CCC(=O)NO 307480979 1169523843 /nfs/dbraw/zinc/52/38/43/1169523843.db2.gz KOHXMTIYZYHWJO-UHFFFAOYSA-N 0 0 183.211 0.167 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CC[C@@H](C)O1 307507921 1169524905 /nfs/dbraw/zinc/52/49/05/1169524905.db2.gz AGNFQULEVNQBIB-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1CC[C@@H](CNC(=O)[C@H](C)C#N)O1 307507916 1169525046 /nfs/dbraw/zinc/52/50/46/1169525046.db2.gz AGNFQULEVNQBIB-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1CC[C@H](CNC(=O)[C@H](C)C#N)O1 307507919 1169525055 /nfs/dbraw/zinc/52/50/55/1169525055.db2.gz AGNFQULEVNQBIB-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CC[C@@H](C)O1 307507915 1169525255 /nfs/dbraw/zinc/52/52/55/1169525255.db2.gz AGNFQULEVNQBIB-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN Cc1ncc(CNC(=O)[C@@H](C)C#N)o1 307578134 1169528018 /nfs/dbraw/zinc/52/80/18/1169528018.db2.gz RAKBLAFACZUANW-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN Cc1ncc(CNC(=O)[C@H](C)C#N)o1 307578135 1169528081 /nfs/dbraw/zinc/52/80/81/1169528081.db2.gz RAKBLAFACZUANW-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN Cc1nocc1CNC(=O)[C@H](C)C#N 307574900 1169528378 /nfs/dbraw/zinc/52/83/78/1169528378.db2.gz ISEISWVPUGKWCX-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN Cc1nocc1CNC(=O)[C@@H](C)C#N 307574899 1169528457 /nfs/dbraw/zinc/52/84/57/1169528457.db2.gz ISEISWVPUGKWCX-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN CCC(=O)N[C@H]1CCN(CC#N)C1 307575848 1169528817 /nfs/dbraw/zinc/52/88/17/1169528817.db2.gz JNDMQVCCJQWXEV-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CCC(=O)N[C@@H]1CCN(CC#N)C1 307575847 1169529095 /nfs/dbraw/zinc/52/90/95/1169529095.db2.gz JNDMQVCCJQWXEV-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN N#CCOC(=O)c1cc[n+]([O-])cc1 307582364 1169529517 /nfs/dbraw/zinc/52/95/17/1169529517.db2.gz UZPMDDKPHVXLRU-UHFFFAOYSA-N 0 0 178.147 0.000 20 30 ACEDRN Cc1nnc(CNC(=O)CC#N)s1 307563596 1169529816 /nfs/dbraw/zinc/52/98/16/1169529816.db2.gz PPDJURLCNVSPRF-UHFFFAOYSA-N 0 0 196.235 0.376 20 30 ACEDRN C[C@H](C(=O)NCC#N)n1ccnc1 307632964 1169533306 /nfs/dbraw/zinc/53/33/06/1169533306.db2.gz QMXZYFOFBAKNDP-SSDOTTSWSA-N 0 0 178.195 0.084 20 30 ACEDRN N#Cc1cncnc1-n1ccnc1 307593900 1169532180 /nfs/dbraw/zinc/53/21/80/1169532180.db2.gz JOYAMCMGUYEQQA-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN Cn1cnc(C(=O)OCC#N)c1 307624812 1169533120 /nfs/dbraw/zinc/53/31/20/1169533120.db2.gz SFLSIMKFYGVKBA-UHFFFAOYSA-N 0 0 165.152 0.100 20 30 ACEDRN CN(CC#N)C(=O)[C@@]1(F)CCOC1 307636817 1169533371 /nfs/dbraw/zinc/53/33/71/1169533371.db2.gz XOEOCRSTOLNFSF-MRVPVSSYSA-N 0 0 186.186 0.097 20 30 ACEDRN Cc1noc(C)c1CC(=O)NO 307635169 1169533654 /nfs/dbraw/zinc/53/36/54/1169533654.db2.gz UVFWULHTXWFCAG-UHFFFAOYSA-N 0 0 170.168 0.339 20 30 ACEDRN C[C@@H](C(=O)NCC#N)n1ccnc1 307632965 1169534084 /nfs/dbraw/zinc/53/40/84/1169534084.db2.gz QMXZYFOFBAKNDP-ZETCQYMHSA-N 0 0 178.195 0.084 20 30 ACEDRN CN(CC#N)C(=O)[C@]1(F)CCOC1 307636818 1169534277 /nfs/dbraw/zinc/53/42/77/1169534277.db2.gz XOEOCRSTOLNFSF-QMMMGPOBSA-N 0 0 186.186 0.097 20 30 ACEDRN C=CCNC(=O)[C@@]1(F)CCOC1 307703667 1169536628 /nfs/dbraw/zinc/53/66/28/1169536628.db2.gz SAKUGOXKMLPFSU-MRVPVSSYSA-N 0 0 173.187 0.417 20 30 ACEDRN N#Cc1cccc(C#N)c1NCCO 307697513 1169537080 /nfs/dbraw/zinc/53/70/80/1169537080.db2.gz MAPDQVAEVMJDNE-UHFFFAOYSA-N 0 0 187.202 0.834 20 30 ACEDRN C#CCn1ccc(=O)c([N+](=O)[O-])c1 307700235 1169537343 /nfs/dbraw/zinc/53/73/43/1169537343.db2.gz QCLVPFGBDUPAAC-UHFFFAOYSA-N 0 0 178.147 0.390 20 30 ACEDRN C=CCNC(=O)[C@]1(F)CCOC1 307703668 1169537474 /nfs/dbraw/zinc/53/74/74/1169537474.db2.gz SAKUGOXKMLPFSU-QMMMGPOBSA-N 0 0 173.187 0.417 20 30 ACEDRN C#CC(=O)NCCCCC#N 307732215 1169538412 /nfs/dbraw/zinc/53/84/12/1169538412.db2.gz OWNPIKPQBJRDIB-UHFFFAOYSA-N 0 0 150.181 0.430 20 30 ACEDRN Cc1nnsc1CNC(=O)CC#N 307721938 1169538834 /nfs/dbraw/zinc/53/88/34/1169538834.db2.gz RFDDZTJCBAUKOK-UHFFFAOYSA-N 0 0 196.235 0.376 20 30 ACEDRN Cc1ocnc1CNC(=O)CC#N 307726225 1169539007 /nfs/dbraw/zinc/53/90/07/1169539007.db2.gz CBENAXGWYAFBGG-UHFFFAOYSA-N 0 0 179.179 0.513 20 30 ACEDRN CN(CC#N)C(=O)c1csc(=O)[nH]1 307712094 1169540381 /nfs/dbraw/zinc/54/03/81/1169540381.db2.gz WESYVOCFIPSDRP-UHFFFAOYSA-N 0 0 197.219 0.032 20 30 ACEDRN C=C[C@H](COC)NC(=O)NC 307732224 1169540114 /nfs/dbraw/zinc/54/01/14/1169540114.db2.gz OYBYCAQLPNJFKV-ZCFIWIBFSA-N 0 0 158.201 0.116 20 30 ACEDRN CCN(OC)C(=O)C(C)(C)C#N 307957983 1169544485 /nfs/dbraw/zinc/54/44/85/1169544485.db2.gz SSLFATMWEHRBKY-UHFFFAOYSA-N 0 0 170.212 0.946 20 30 ACEDRN N#CCCCC(=O)N1CC[C@H](O)C1 308179953 1169545653 /nfs/dbraw/zinc/54/56/53/1169545653.db2.gz FRVXZEWIOFVSIZ-QMMMGPOBSA-N 0 0 182.223 0.273 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N1CCC1 308257382 1169546528 /nfs/dbraw/zinc/54/65/28/1169546528.db2.gz KKPVVZYKBOVPFC-QMMMGPOBSA-N 0 0 184.239 0.603 20 30 ACEDRN CN(Cc1ccon1)C(=O)CC#N 308259790 1169546662 /nfs/dbraw/zinc/54/66/62/1169546662.db2.gz LVJYEESWOLBAAC-UHFFFAOYSA-N 0 0 179.179 0.547 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=CSC 308250021 1169547442 /nfs/dbraw/zinc/54/74/42/1169547442.db2.gz FCWIENGOEUSROD-YUDCMIJISA-N 0 0 198.247 0.318 20 30 ACEDRN C=CCNC(=O)[C@H](C)NC(=O)OC 308270668 1169548484 /nfs/dbraw/zinc/54/84/84/1169548484.db2.gz RWJDVWWGVWEJKI-LURJTMIESA-N 0 0 186.211 0.033 20 30 ACEDRN N#Cc1ncn(Cc2cn[nH]c2)c1C#N 308978075 1169553068 /nfs/dbraw/zinc/55/30/68/1169553068.db2.gz CUGDKIDMFGTSMY-UHFFFAOYSA-N 0 0 198.189 0.398 20 30 ACEDRN CC[C@@](C)(CNC(=O)CC#N)OC 322883997 1169558196 /nfs/dbraw/zinc/55/81/96/1169558196.db2.gz VWWYVLDLLMZTJY-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@](C)(CNC(=O)CC#N)OC 322883996 1169559069 /nfs/dbraw/zinc/55/90/69/1169559069.db2.gz VWWYVLDLLMZTJY-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN C#CC[N@H+](C)C/C=C(\C)C(=O)[O-] 383702154 971888131 /nfs/dbraw/zinc/88/81/31/971888131.db2.gz GHBOBSDVJCUOCV-VMPITWQZSA-N 0 0 167.208 0.582 20 30 ACEDRN C#CC[N@H+](C)C/C=C(/C)C(=O)[O-] 383702155 971888348 /nfs/dbraw/zinc/88/83/48/971888348.db2.gz GHBOBSDVJCUOCV-YVMONPNESA-N 0 0 167.208 0.582 20 30 ACEDRN C#CCOCSc1nnc(C)[nH]1 378852548 1169563503 /nfs/dbraw/zinc/56/35/03/1169563503.db2.gz GZDFSHDNKMFCAH-UHFFFAOYSA-N 0 0 183.236 0.813 20 30 ACEDRN N#CCC(=O)NC/C=C\C1CC1 379242625 1169564745 /nfs/dbraw/zinc/56/47/45/1169564745.db2.gz YAPIIKXDUNDLCY-UPHRSURJSA-N 0 0 164.208 0.982 20 30 ACEDRN N#CCOC(=O)CSCC#N 379243474 1169565386 /nfs/dbraw/zinc/56/53/86/1169565386.db2.gz YRRBSUJHXYTDAJ-UHFFFAOYSA-N 0 0 170.193 0.310 20 30 ACEDRN N#CCC(=O)NC/C=C/C1CC1 379242624 1169565533 /nfs/dbraw/zinc/56/55/33/1169565533.db2.gz YAPIIKXDUNDLCY-OWOJBTEDSA-N 0 0 164.208 0.982 20 30 ACEDRN CCCN1CC(NC(=O)[C@@H](C)C#N)C1 379088412 1169566832 /nfs/dbraw/zinc/56/68/32/1169566832.db2.gz GKAKZUKWAYQQIN-QMMMGPOBSA-N 0 0 195.266 0.356 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NCC 379313769 1169567753 /nfs/dbraw/zinc/56/77/53/1169567753.db2.gz JRVKEFPLZUKNAH-ZETCQYMHSA-N 0 0 172.228 0.507 20 30 ACEDRN C=C[C@H](COC)NC(=O)NCC 379313768 1169569106 /nfs/dbraw/zinc/56/91/06/1169569106.db2.gz JRVKEFPLZUKNAH-SSDOTTSWSA-N 0 0 172.228 0.507 20 30 ACEDRN C#CCN(CC1CC1)C(=O)[C@H](C)O 379354655 1169572076 /nfs/dbraw/zinc/57/20/76/1169572076.db2.gz JBQDDVHKRXVGJK-QMMMGPOBSA-N 0 0 181.235 0.239 20 30 ACEDRN Cc1nc(SC[C@H](O)CC#N)n[nH]1 379355247 1169572148 /nfs/dbraw/zinc/57/21/48/1169572148.db2.gz KYIJZMQJTQVBDX-ZCFIWIBFSA-N 0 0 198.251 0.480 20 30 ACEDRN C=C[C@@H](COC)NC(=O)COCC 379354500 1169572564 /nfs/dbraw/zinc/57/25/64/1169572564.db2.gz IUIOYYYQJUOTMM-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=C[C@H](COC)NC(=O)COCC 379354499 1169572834 /nfs/dbraw/zinc/57/28/34/1169572834.db2.gz IUIOYYYQJUOTMM-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1nncn1C 379340511 1169573304 /nfs/dbraw/zinc/57/33/04/1169573304.db2.gz FUQBFFFYNKZDLF-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN C#CCOCCC(=O)NC1(C)CC1 379353927 1169573314 /nfs/dbraw/zinc/57/33/14/1169573314.db2.gz GVQWSLDXTHPQBL-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1nncn1C 379340510 1169573782 /nfs/dbraw/zinc/57/37/82/1169573782.db2.gz FUQBFFFYNKZDLF-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C=CCCn1ncc([N+](=O)[O-])c1N 379366592 1169574778 /nfs/dbraw/zinc/57/47/78/1169574778.db2.gz RYYYPQZTYGTJCY-UHFFFAOYSA-N 0 0 182.183 0.950 20 30 ACEDRN N#CCCNC(=O)Cc1cncs1 379368837 1169574920 /nfs/dbraw/zinc/57/49/20/1169574920.db2.gz ZDAOUOPHXFACGO-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN C#CCN(C)Cc1cc(C(=O)[O-])no1 383880017 971901165 /nfs/dbraw/zinc/90/11/65/971901165.db2.gz WDYKLTMQJPQCCQ-UHFFFAOYSA-N 0 0 194.190 0.438 20 30 ACEDRN Cn1cnnc1SC[C@H](O)CC#N 379366035 1169575843 /nfs/dbraw/zinc/57/58/43/1169575843.db2.gz QNRUCSIYMAFXCY-ZCFIWIBFSA-N 0 0 198.251 0.182 20 30 ACEDRN C#CCN(CC(=O)NC)CC1CC1 379359337 1169576119 /nfs/dbraw/zinc/57/61/19/1169576119.db2.gz YDMLHBSHMSVBQQ-UHFFFAOYSA-N 0 0 180.251 0.078 20 30 ACEDRN C#CCN(CC(=O)OC)CC(C)C 379358824 1169576641 /nfs/dbraw/zinc/57/66/41/1169576641.db2.gz WOCKFKXFFDSANH-UHFFFAOYSA-N 0 0 183.251 0.751 20 30 ACEDRN C=CCN(C)C(=O)c1ncn(C)n1 379386946 1169580394 /nfs/dbraw/zinc/58/03/94/1169580394.db2.gz ZKXDOCJFBNBHRZ-UHFFFAOYSA-N 0 0 180.211 0.073 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1nc[nH]n1 379387054 1169580480 /nfs/dbraw/zinc/58/04/80/1169580480.db2.gz ZTNZEEUZLRFUPS-SSDOTTSWSA-N 0 0 179.227 0.539 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1nc[nH]n1 379387055 1169580530 /nfs/dbraw/zinc/58/05/30/1169580530.db2.gz ZTNZEEUZLRFUPS-ZETCQYMHSA-N 0 0 179.227 0.539 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)OC(C)C 379405723 1169581773 /nfs/dbraw/zinc/58/17/73/1169581773.db2.gz USLGHIXFXCRDTJ-SECBINFHSA-N 0 0 183.251 0.892 20 30 ACEDRN C=CCn1cnnc1SC[C@H](C)O 379411026 1169581845 /nfs/dbraw/zinc/58/18/45/1169581845.db2.gz HHIAUVQJLISLDU-ZETCQYMHSA-N 0 0 199.279 0.937 20 30 ACEDRN C=CCn1cnnc1SC[C@@H](C)O 379411025 1169582016 /nfs/dbraw/zinc/58/20/16/1169582016.db2.gz HHIAUVQJLISLDU-SSDOTTSWSA-N 0 0 199.279 0.937 20 30 ACEDRN C=CCNC(=O)NC[C@@H]1CCOC1 379408118 1169582089 /nfs/dbraw/zinc/58/20/89/1169582089.db2.gz ALGOLYQOIYMECW-QMMMGPOBSA-N 0 0 184.239 0.508 20 30 ACEDRN CON=CC(=O)N[C@@H]1C=CCCC1 379412449 1169582316 /nfs/dbraw/zinc/58/23/16/1169582316.db2.gz KGCVVCVIJFCQMC-MRVPVSSYSA-N 0 0 182.223 0.844 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)OC(C)C 379405724 1169582555 /nfs/dbraw/zinc/58/25/55/1169582555.db2.gz USLGHIXFXCRDTJ-VIFPVBQESA-N 0 0 183.251 0.892 20 30 ACEDRN CC(C)CCN1CC(O)(CC#N)C1 379407815 1169582784 /nfs/dbraw/zinc/58/27/84/1169582784.db2.gz ZQJVSTBSDHHXDM-UHFFFAOYSA-N 0 0 182.267 0.993 20 30 ACEDRN C=C[C@H](COC)NC(=O)NC(C)C 379403828 1169582911 /nfs/dbraw/zinc/58/29/11/1169582911.db2.gz QEUPXXSDQCMRGV-MRVPVSSYSA-N 0 0 186.255 0.895 20 30 ACEDRN CC(C)OC(=O)CN[C@@H](C)CC#N 379404284 1169583037 /nfs/dbraw/zinc/58/30/37/1169583037.db2.gz RDWAVFDOFHEOES-QMMMGPOBSA-N 0 0 184.239 0.830 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NC(C)C 379403829 1169583096 /nfs/dbraw/zinc/58/30/96/1169583096.db2.gz QEUPXXSDQCMRGV-QMMMGPOBSA-N 0 0 186.255 0.895 20 30 ACEDRN CON=CC(=O)N[C@H]1C=CCCC1 379412450 1169583380 /nfs/dbraw/zinc/58/33/80/1169583380.db2.gz KGCVVCVIJFCQMC-QMMMGPOBSA-N 0 0 182.223 0.844 20 30 ACEDRN C=CCNC(=O)NC[C@H]1CCOC1 379408117 1169583913 /nfs/dbraw/zinc/58/39/13/1169583913.db2.gz ALGOLYQOIYMECW-MRVPVSSYSA-N 0 0 184.239 0.508 20 30 ACEDRN CC(C)OC(=O)CN[C@H](C)CC#N 379404283 1169583993 /nfs/dbraw/zinc/58/39/93/1169583993.db2.gz RDWAVFDOFHEOES-MRVPVSSYSA-N 0 0 184.239 0.830 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NCCC 379415087 1169584654 /nfs/dbraw/zinc/58/46/54/1169584654.db2.gz PHMPMXGWCBJOKU-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CN(CCC#N)C(=O)CC1COC1 379413592 1169584829 /nfs/dbraw/zinc/58/48/29/1169584829.db2.gz MBHAYWJQQLGSDK-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C=C[C@H](COC)NC(=O)NCCC 379415086 1169585136 /nfs/dbraw/zinc/58/51/36/1169585136.db2.gz PHMPMXGWCBJOKU-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN CC(C)(C#N)NC(=O)CSCC#N 379414028 1169585170 /nfs/dbraw/zinc/58/51/70/1169585170.db2.gz NCYQHVJTSIPUIJ-UHFFFAOYSA-N 0 0 197.263 0.662 20 30 ACEDRN C=CCOCCNc1cc(=O)[nH]cn1 379493421 1169586135 /nfs/dbraw/zinc/58/61/35/1169586135.db2.gz URMSPOSQZGKFLJ-UHFFFAOYSA-N 0 0 195.222 0.797 20 30 ACEDRN C[C@@H](C#N)OCCn1cccnc1=O 379495768 1169587379 /nfs/dbraw/zinc/58/73/79/1169587379.db2.gz YUNWVCWMDGNGPY-QMMMGPOBSA-N 0 0 193.206 0.172 20 30 ACEDRN C[C@H](C#N)OCCn1cccnc1=O 379495767 1169587711 /nfs/dbraw/zinc/58/77/11/1169587711.db2.gz YUNWVCWMDGNGPY-MRVPVSSYSA-N 0 0 193.206 0.172 20 30 ACEDRN C#C[C@](C)(CC)[NH2+]C[C@@](C)(O)C(=O)[O-] 384171549 971914201 /nfs/dbraw/zinc/91/42/01/971914201.db2.gz NAPCCAWOUZDMBA-NXEZZACHSA-N 0 0 199.250 0.214 20 30 ACEDRN C#C[C@@](C)(CC)[NH2+]C[C@@](C)(O)C(=O)[O-] 384171551 971914181 /nfs/dbraw/zinc/91/41/81/971914181.db2.gz NAPCCAWOUZDMBA-VHSXEESVSA-N 0 0 199.250 0.214 20 30 ACEDRN C#C[C@@](C)(CC)[NH2+]C[C@](C)(O)C(=O)[O-] 384171550 971914386 /nfs/dbraw/zinc/91/43/86/971914386.db2.gz NAPCCAWOUZDMBA-UWVGGRQHSA-N 0 0 199.250 0.214 20 30 ACEDRN C#C[C@](C)(CC)[NH2+]C[C@](C)(O)C(=O)[O-] 384171552 971914436 /nfs/dbraw/zinc/91/44/36/971914436.db2.gz NAPCCAWOUZDMBA-ZJUUUORDSA-N 0 0 199.250 0.214 20 30 ACEDRN Cn1nncc1CNCC1(C#N)CC1 381562492 1169597583 /nfs/dbraw/zinc/59/75/83/1169597583.db2.gz TWTPIZYJGSTOMG-UHFFFAOYSA-N 0 0 191.238 0.208 20 30 ACEDRN CCOC(=O)C1(NCC#N)CCCC1 381629621 1169596726 /nfs/dbraw/zinc/59/67/26/1169596726.db2.gz OJNVDURXGBEWQN-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@@H](ON=Cc1cccs1)C(N)=O 381861120 1169597492 /nfs/dbraw/zinc/59/74/92/1169597492.db2.gz WXPPVYZKNREIGO-ZCFIWIBFSA-N 0 0 198.247 0.972 20 30 ACEDRN C[C@H](ON=Cc1cccs1)C(N)=O 381861118 1169597858 /nfs/dbraw/zinc/59/78/58/1169597858.db2.gz WXPPVYZKNREIGO-LURJTMIESA-N 0 0 198.247 0.972 20 30 ACEDRN C[C@@H]1CC(=NNCC(=O)[O-])CC[N@@H+]1C 382044542 1169599791 /nfs/dbraw/zinc/59/97/91/1169599791.db2.gz YUULTJFRKJEZBF-SSDOTTSWSA-N 0 0 199.254 0.131 20 30 ACEDRN C[C@H]1CC(=NNCC(=O)[O-])CC[N@@H+]1C 382044543 1169600148 /nfs/dbraw/zinc/60/01/48/1169600148.db2.gz YUULTJFRKJEZBF-ZETCQYMHSA-N 0 0 199.254 0.131 20 30 ACEDRN C[N@@H+]1CCCC(=NNCC(=O)[O-])CC1 382147433 1169600879 /nfs/dbraw/zinc/60/08/79/1169600879.db2.gz OIICVFOWISNSSH-UHFFFAOYSA-N 0 0 199.254 0.132 20 30 ACEDRN C#CCN(CC1CC1)[C@@H](C)C(=O)OC 382535012 1169601530 /nfs/dbraw/zinc/60/15/30/1169601530.db2.gz NVSLNRIMHITGKF-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(CC1CC1)[C@H](C)C(=O)OC 382535009 1169602235 /nfs/dbraw/zinc/60/22/35/1169602235.db2.gz NVSLNRIMHITGKF-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C=C(C)C[N@@H+](C)C[C@@](C)(O)C(=O)[O-] 382534413 1169602585 /nfs/dbraw/zinc/60/25/85/1169602585.db2.gz NMNGBQJHNTVNPP-SECBINFHSA-N 0 0 187.239 0.330 20 30 ACEDRN C=C(C)C[N@@H+](C)C[C@](C)(O)C(=O)[O-] 382534425 1169603201 /nfs/dbraw/zinc/60/32/01/1169603201.db2.gz NMNGBQJHNTVNPP-VIFPVBQESA-N 0 0 187.239 0.330 20 30 ACEDRN C[C@H](CCCO)CNC(=O)CC#N 384680504 1169607275 /nfs/dbraw/zinc/60/72/75/1169607275.db2.gz GDLRRNBYLUWAFM-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN C[C@@H](CCCO)CNC(=O)CC#N 384680505 1169608720 /nfs/dbraw/zinc/60/87/20/1169608720.db2.gz GDLRRNBYLUWAFM-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CCn1ccnc1CNC(=O)CC#N 385279134 1169609781 /nfs/dbraw/zinc/60/97/81/1169609781.db2.gz ZEVXNROFYQJCFP-UHFFFAOYSA-N 0 0 192.222 0.433 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC(C)(C)CO 385779477 1169609996 /nfs/dbraw/zinc/60/99/96/1169609996.db2.gz ZPSQCYJVKFEOQD-MRVPVSSYSA-N 0 0 198.266 0.671 20 30 ACEDRN C=CC(C)(C)CNC(=O)COC 385039762 1169610332 /nfs/dbraw/zinc/61/03/32/1169610332.db2.gz NIVFLELYRQXFFC-UHFFFAOYSA-N 0 0 171.240 0.961 20 30 ACEDRN N#CCCOCCn1cnccc1=O 385267191 1169611557 /nfs/dbraw/zinc/61/15/57/1169611557.db2.gz WNHVFLWPQWSVKI-UHFFFAOYSA-N 0 0 193.206 0.174 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC(C)(C)CO 385779479 1169611914 /nfs/dbraw/zinc/61/19/14/1169611914.db2.gz ZPSQCYJVKFEOQD-QMMMGPOBSA-N 0 0 198.266 0.671 20 30 ACEDRN C=CC(C)(C)CNC(=O)c1cn[nH]n1 384995263 1169612134 /nfs/dbraw/zinc/61/21/34/1169612134.db2.gz UNKTXMXIVVTAQY-UHFFFAOYSA-N 0 0 194.238 0.747 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)[C@@H](C)O 386839585 1169612979 /nfs/dbraw/zinc/61/29/79/1169612979.db2.gz XLJQYYGLCDKUST-RNFRBKRXSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@H](NC(=O)[C@@H](C)C#N)[C@H](C)O 386757123 1169613409 /nfs/dbraw/zinc/61/34/09/1169613409.db2.gz HSDAOGFPAWKOOT-FXQIFTODSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](NC(=O)CC#N)[C@@H](C)O 386839586 1169613481 /nfs/dbraw/zinc/61/34/81/1169613481.db2.gz XLJQYYGLCDKUST-RQJHMYQMSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@H](NC(=O)C(C)(C)C#N)[C@@H](C)O 386836063 1169613549 /nfs/dbraw/zinc/61/35/49/1169613549.db2.gz WUXRZGHAEHTHID-SFYZADRCSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](NC(=O)[C@@H](C)C#N)[C@@H](C)O 386757125 1169613597 /nfs/dbraw/zinc/61/35/97/1169613597.db2.gz HSDAOGFPAWKOOT-RNJXMRFFSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](NC(=O)[C@H](C)C#N)[C@H](C)O 386757122 1169613608 /nfs/dbraw/zinc/61/36/08/1169613608.db2.gz HSDAOGFPAWKOOT-CSMHCCOUSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](NC(=O)C(C)(C)C#N)[C@H](C)O 386836065 1169613879 /nfs/dbraw/zinc/61/38/79/1169613879.db2.gz WUXRZGHAEHTHID-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)[C@H](C)O 386839584 1169613882 /nfs/dbraw/zinc/61/38/82/1169613882.db2.gz XLJQYYGLCDKUST-NKWVEPMBSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@H](NC(=O)CC#N)[C@H](C)O 386839583 1169614073 /nfs/dbraw/zinc/61/40/73/1169614073.db2.gz XLJQYYGLCDKUST-BQBZGAKWSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@H](NC(=O)[C@H](C)C#N)[C@@H](C)O 386757124 1169614642 /nfs/dbraw/zinc/61/46/42/1169614642.db2.gz HSDAOGFPAWKOOT-PRJMDXOYSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@@H](NC(=O)C(C)(C)C#N)[C@H](C)O 386836061 1169614636 /nfs/dbraw/zinc/61/46/36/1169614636.db2.gz WUXRZGHAEHTHID-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](NC(=O)C(C)(C)C#N)[C@@H](C)O 386836060 1169614718 /nfs/dbraw/zinc/61/47/18/1169614718.db2.gz WUXRZGHAEHTHID-HTQZYQBOSA-N 0 0 198.266 0.812 20 30 ACEDRN C=CCO[N-]C(=O)C[NH2+]C(C)(C)C 387237230 1169615203 /nfs/dbraw/zinc/61/52/03/1169615203.db2.gz WKYPSQDAAOFINP-UHFFFAOYSA-N 0 0 186.255 0.608 20 30 ACEDRN C#CC(=O)NCCCCOC 388156531 1169619159 /nfs/dbraw/zinc/61/91/59/1169619159.db2.gz QVQKJZUTJIWQGT-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C#CCCCS(=O)(=O)NCC 388103160 1169620513 /nfs/dbraw/zinc/62/05/13/1169620513.db2.gz UYXGOWGIDWMKLJ-UHFFFAOYSA-N 0 0 175.253 0.339 20 30 ACEDRN CO[C@@H](C1CC1)[C@H](C)NC(=O)CC#N 388292611 1169621336 /nfs/dbraw/zinc/62/13/36/1169621336.db2.gz XKSQYANFFSISMU-OIBJUYFYSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCNN=Cc1cc(C)ncn1 388231754 1169621593 /nfs/dbraw/zinc/62/15/93/1169621593.db2.gz MNKRACDCRWNGSC-UHFFFAOYSA-N 0 0 176.223 0.895 20 30 ACEDRN CO[C@@H](C1CC1)[C@@H](C)NC(=O)CC#N 388292610 1169621851 /nfs/dbraw/zinc/62/18/51/1169621851.db2.gz XKSQYANFFSISMU-GMSGAONNSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@H](C1CC1)[C@@H](C)NC(=O)CC#N 388292612 1169622114 /nfs/dbraw/zinc/62/21/14/1169622114.db2.gz XKSQYANFFSISMU-XCBNKYQSSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@H](C1CC1)[C@H](C)NC(=O)CC#N 388292613 1169622952 /nfs/dbraw/zinc/62/29/52/1169622952.db2.gz XKSQYANFFSISMU-XVKPBYJWSA-N 0 0 196.250 0.830 20 30 ACEDRN CCC[C@@H]1C[C@H]1NC(=O)C=NOC 388276538 1169623031 /nfs/dbraw/zinc/62/30/31/1169623031.db2.gz JMARIFORIGZINH-HTQZYQBOSA-N 0 0 184.239 0.923 20 30 ACEDRN N#CCCCC(=O)NCCCCO 388233654 1169623245 /nfs/dbraw/zinc/62/32/45/1169623245.db2.gz NJUHDSDAFPKZAT-UHFFFAOYSA-N 0 0 184.239 0.569 20 30 ACEDRN C#CCNC(=O)CCCCOC 388446350 1169625940 /nfs/dbraw/zinc/62/59/40/1169625940.db2.gz VVMFRQMXROVINC-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C=CCN(CC=C)CC[N+](=O)[O-] 388447596 1169627911 /nfs/dbraw/zinc/62/79/11/1169627911.db2.gz WHPKBRSEPVARJA-UHFFFAOYSA-N 0 0 170.212 0.937 20 30 ACEDRN C=C[C@@H](COC)NCc1c[nH]cn1 388615409 1169628778 /nfs/dbraw/zinc/62/87/78/1169628778.db2.gz FJNJSODRRKXULX-QMMMGPOBSA-N 0 0 181.239 0.700 20 30 ACEDRN C=CCNC(=O)C[C@H]1COC(=O)C1 388603659 1169628951 /nfs/dbraw/zinc/62/89/51/1169628951.db2.gz UBBGAPWXCCRRNF-SSDOTTSWSA-N 0 0 183.207 0.242 20 30 ACEDRN CCCN(CC#N)CCNC(C)=O 388596109 1169629227 /nfs/dbraw/zinc/62/92/27/1169629227.db2.gz ODRVOKKVAXENIC-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN C=CCNC(=O)C[C@@H]1COC(=O)C1 388603661 1169629901 /nfs/dbraw/zinc/62/99/01/1169629901.db2.gz UBBGAPWXCCRRNF-ZETCQYMHSA-N 0 0 183.207 0.242 20 30 ACEDRN C=C[C@H](COC)NCc1c[nH]cn1 388615408 1169629936 /nfs/dbraw/zinc/62/99/36/1169629936.db2.gz FJNJSODRRKXULX-MRVPVSSYSA-N 0 0 181.239 0.700 20 30 ACEDRN COCC1(C(=O)NCCC#N)CC1 388613173 1169630069 /nfs/dbraw/zinc/63/00/69/1169630069.db2.gz ZUHYJMHHHSCPCR-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C=CCOC(=O)CO[C@H]1CCOC1 388671415 1169631448 /nfs/dbraw/zinc/63/14/48/1169631448.db2.gz YCKUHEBIVJUVHK-QMMMGPOBSA-N 0 0 186.207 0.521 20 30 ACEDRN C=CCOC(=O)CO[C@@H]1CCOC1 388671414 1169631458 /nfs/dbraw/zinc/63/14/58/1169631458.db2.gz YCKUHEBIVJUVHK-MRVPVSSYSA-N 0 0 186.207 0.521 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H](C)C#N 388645534 1169631497 /nfs/dbraw/zinc/63/14/97/1169631497.db2.gz QBNIMHFTMLVXES-HTQZYQBOSA-N 0 0 182.223 0.463 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H](C)C#N 388645540 1169631582 /nfs/dbraw/zinc/63/15/82/1169631582.db2.gz QBNIMHFTMLVXES-SFYZADRCSA-N 0 0 182.223 0.463 20 30 ACEDRN C[C@H](CC#N)N(C)Cn1cnnc1 388643665 1169631634 /nfs/dbraw/zinc/63/16/34/1169631634.db2.gz PNBGVQGJSGBOIE-MRVPVSSYSA-N 0 0 179.227 0.470 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@@H](C)C#N 388645542 1169631663 /nfs/dbraw/zinc/63/16/63/1169631663.db2.gz QBNIMHFTMLVXES-YUMQZZPRSA-N 0 0 182.223 0.463 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H](C)C#N 388645537 1169632033 /nfs/dbraw/zinc/63/20/33/1169632033.db2.gz QBNIMHFTMLVXES-JGVFFNPUSA-N 0 0 182.223 0.463 20 30 ACEDRN C[C@@H](CC#N)N(C)Cn1cnnc1 388643666 1169632043 /nfs/dbraw/zinc/63/20/43/1169632043.db2.gz PNBGVQGJSGBOIE-QMMMGPOBSA-N 0 0 179.227 0.470 20 30 ACEDRN CC(C)[C@@H](C#N)C=NOCC(N)=O 388735960 1169632774 /nfs/dbraw/zinc/63/27/74/1169632774.db2.gz WPVQHYPDOUSZIJ-ZETCQYMHSA-N 0 0 183.211 0.270 20 30 ACEDRN CC(C)[C@H](C#N)C=NOCC(N)=O 388735959 1169633334 /nfs/dbraw/zinc/63/33/34/1169633334.db2.gz WPVQHYPDOUSZIJ-SSDOTTSWSA-N 0 0 183.211 0.270 20 30 ACEDRN C=CCNC(=O)CCc1nnc[nH]1 388738044 1169634434 /nfs/dbraw/zinc/63/44/34/1169634434.db2.gz XEKLKAKBGBKOIN-UHFFFAOYSA-N 0 0 180.211 0.040 20 30 ACEDRN C#CCNC(=O)NCCC[C@H](C)O 388812396 1169635152 /nfs/dbraw/zinc/63/51/52/1169635152.db2.gz RJTYYFQVADIYIW-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN N#CCc1cccc(NCCCO)n1 389219105 1169636036 /nfs/dbraw/zinc/63/60/36/1169636036.db2.gz MHLJXYDGCQBRDG-UHFFFAOYSA-N 0 0 191.234 0.942 20 30 ACEDRN C[C@H](C#N)CNCc1ncnn1C 389385877 1169638523 /nfs/dbraw/zinc/63/85/23/1169638523.db2.gz OZRZFZPCANFBFC-SSDOTTSWSA-N 0 0 179.227 0.064 20 30 ACEDRN C[C@@H](C#N)CNCc1ncnn1C 389385878 1169638471 /nfs/dbraw/zinc/63/84/71/1169638471.db2.gz OZRZFZPCANFBFC-ZETCQYMHSA-N 0 0 179.227 0.064 20 30 ACEDRN N#CCCCCNc1cc(N)ncn1 389314974 1169639706 /nfs/dbraw/zinc/63/97/06/1169639706.db2.gz PVFHLCPJDQDCPK-UHFFFAOYSA-N 0 0 191.238 0.586 20 30 ACEDRN C[C@@H](CC#N)NCc1nc[nH]n1 393323623 1169643242 /nfs/dbraw/zinc/64/32/42/1169643242.db2.gz IIUNVYLQSAJMDG-LURJTMIESA-N 0 0 165.200 0.196 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CSCC#N 393586031 1169643508 /nfs/dbraw/zinc/64/35/08/1169643508.db2.gz SGZKQKOAJWYESI-ZETCQYMHSA-N 0 0 197.263 0.662 20 30 ACEDRN C[C@H](CC#N)NCc1nc[nH]n1 393323634 1169643795 /nfs/dbraw/zinc/64/37/95/1169643795.db2.gz IIUNVYLQSAJMDG-ZCFIWIBFSA-N 0 0 165.200 0.196 20 30 ACEDRN C[C@H](CC#N)NC(=O)CSCC#N 393586029 1169643803 /nfs/dbraw/zinc/64/38/03/1169643803.db2.gz SGZKQKOAJWYESI-SSDOTTSWSA-N 0 0 197.263 0.662 20 30 ACEDRN CCOC(=O)[C@H](NCC#N)C1CC1 393707131 1169644233 /nfs/dbraw/zinc/64/42/33/1169644233.db2.gz LAGJIGACDLJTQG-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN CCOC(=O)[C@@H](NCC#N)C1CC1 393707134 1169644703 /nfs/dbraw/zinc/64/47/03/1169644703.db2.gz LAGJIGACDLJTQG-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCNC(=O)CNC(=O)C=C(C)C 393816284 1169645742 /nfs/dbraw/zinc/64/57/42/1169645742.db2.gz HVIQCKMNSHKICU-UHFFFAOYSA-N 0 0 196.250 0.371 20 30 ACEDRN C#CCCCS(=O)(=O)N(C)OC 394359612 1169648915 /nfs/dbraw/zinc/64/89/15/1169648915.db2.gz OKWZJFLISMVMMO-UHFFFAOYSA-N 0 0 191.252 0.223 20 30 ACEDRN C[C@@H](CCCO)CNC(=O)[C@H](C)C#N 394962655 1169649139 /nfs/dbraw/zinc/64/91/39/1169649139.db2.gz ODJGOIZANCXIJC-DTWKUNHWSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](CCCO)CNC(=O)[C@@H](C)C#N 394962656 1169649383 /nfs/dbraw/zinc/64/93/83/1169649383.db2.gz ODJGOIZANCXIJC-IUCAKERBSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H](C)CCCO 394962652 1169649849 /nfs/dbraw/zinc/64/98/49/1169649849.db2.gz ODJGOIZANCXIJC-BDAKNGLRSA-N 0 0 198.266 0.671 20 30 ACEDRN CC(=NNCCO)[C@]1(C)CCCO1 394413561 1169650547 /nfs/dbraw/zinc/65/05/47/1169650547.db2.gz JKRJSKKCWKUGJQ-VIFPVBQESA-N 0 0 186.255 0.513 20 30 ACEDRN CC(=NNCCO)[C@@]1(C)CCCO1 394413559 1169650746 /nfs/dbraw/zinc/65/07/46/1169650746.db2.gz JKRJSKKCWKUGJQ-SECBINFHSA-N 0 0 186.255 0.513 20 30 ACEDRN C[C@H](CCCO)CNC(=O)[C@H](C)C#N 394962658 1169650773 /nfs/dbraw/zinc/65/07/73/1169650773.db2.gz ODJGOIZANCXIJC-RKDXNWHRSA-N 0 0 198.266 0.671 20 30 ACEDRN N#CCC(=O)NCCC1(CO)CC1 395887378 1169652377 /nfs/dbraw/zinc/65/23/77/1169652377.db2.gz DLESUNZJCWOKAT-UHFFFAOYSA-N 0 0 182.223 0.179 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC1(CO)CC1 395895374 1169653183 /nfs/dbraw/zinc/65/31/83/1169653183.db2.gz HRUGLHFZMIQKQK-MRVPVSSYSA-N 0 0 196.250 0.425 20 30 ACEDRN CC(C)(CO)CCNC(=O)CC#N 395223347 1169653856 /nfs/dbraw/zinc/65/38/56/1169653856.db2.gz MLHVCXGBKVCDFK-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC1(CO)CC1 395895377 1169654712 /nfs/dbraw/zinc/65/47/12/1169654712.db2.gz HRUGLHFZMIQKQK-QMMMGPOBSA-N 0 0 196.250 0.425 20 30 ACEDRN CCN(CC#N)C(=O)c1ccncn1 396915260 1169660949 /nfs/dbraw/zinc/66/09/49/1169660949.db2.gz SNRUJFZNRYEODI-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN C=CCNC(=O)NCCC1(O)CCC1 397617716 1169662608 /nfs/dbraw/zinc/66/26/08/1169662608.db2.gz FXJMVZPMIZBZRZ-UHFFFAOYSA-N 0 0 198.266 0.777 20 30 ACEDRN C#CC(=O)N[C@@H](C)CCCCO 398382637 1169664875 /nfs/dbraw/zinc/66/48/75/1169664875.db2.gz NQTYRCHGLGVFGD-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CC(=O)N[C@H](C)CCCCO 398382636 1169668265 /nfs/dbraw/zinc/66/82/65/1169668265.db2.gz NQTYRCHGLGVFGD-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)C[NH2+]CC1CC1 400979632 1169675835 /nfs/dbraw/zinc/67/58/35/1169675835.db2.gz IZRCHCBOXWANGR-QMMMGPOBSA-N 0 0 198.266 0.608 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)C1([NH3+])CCCC1 400986971 1169675876 /nfs/dbraw/zinc/67/58/76/1169675876.db2.gz NKXSBRCFKFAXBV-MRVPVSSYSA-N 0 0 198.266 0.880 20 30 ACEDRN C=C(C)CO[N-]C(=O)C[NH2+]CC1CC1 400905775 1169676153 /nfs/dbraw/zinc/67/61/53/1169676153.db2.gz QKKXJCQZDCSRFU-UHFFFAOYSA-N 0 0 198.266 0.610 20 30 ACEDRN C=C(C)CO[N-]C(=O)C1([NH3+])CCCC1 400816993 1169676564 /nfs/dbraw/zinc/67/65/64/1169676564.db2.gz AALHGBIPXTVTNH-UHFFFAOYSA-N 0 0 198.266 0.882 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)C[NH2+]CC1CC1 400979631 1169676721 /nfs/dbraw/zinc/67/67/21/1169676721.db2.gz IZRCHCBOXWANGR-MRVPVSSYSA-N 0 0 198.266 0.608 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)C1([NH3+])CCCC1 400986979 1169677125 /nfs/dbraw/zinc/67/71/25/1169677125.db2.gz NKXSBRCFKFAXBV-QMMMGPOBSA-N 0 0 198.266 0.880 20 30 ACEDRN C#C[C@H](C)NC(=O)CC1(COC)CC1 401417370 1169679484 /nfs/dbraw/zinc/67/94/84/1169679484.db2.gz DAVUWYBROUPIDZ-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC1(COC)CC1 401417366 1169680237 /nfs/dbraw/zinc/68/02/37/1169680237.db2.gz DAVUWYBROUPIDZ-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN COCC1(CC(=O)NCCC#N)CC1 401375304 1169680476 /nfs/dbraw/zinc/68/04/76/1169680476.db2.gz XMEBPCINQWAHAG-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C=CC(=O)NCC1(CC#N)CC1 404182864 1169683432 /nfs/dbraw/zinc/68/34/32/1169683432.db2.gz IMQXJECZBLXLOZ-UHFFFAOYSA-N 0 0 164.208 0.982 20 30 ACEDRN N#C[C@@H]1CNCCN1CCCC1CC1 405986270 1169685778 /nfs/dbraw/zinc/68/57/78/1169685778.db2.gz SNPCNURZIXIASV-LLVKDONJSA-N 0 0 193.294 0.974 20 30 ACEDRN N#C[C@H]1CNCCN1CCCC1CC1 405986271 1169686746 /nfs/dbraw/zinc/68/67/46/1169686746.db2.gz SNPCNURZIXIASV-NSHDSACASA-N 0 0 193.294 0.974 20 30 ACEDRN C=CC(=O)N1CCC[C@@H](C#N)C1 606249639 1169690347 /nfs/dbraw/zinc/69/03/47/1169690347.db2.gz SWWRZLQZFDAMIE-QMMMGPOBSA-N 0 0 164.208 0.935 20 30 ACEDRN N#CCC(=O)Nc1ccns1 606249182 1169690500 /nfs/dbraw/zinc/69/05/00/1169690500.db2.gz OBPFAYBIUVLRRI-UHFFFAOYSA-N 0 0 167.193 0.995 20 30 ACEDRN C=CC(=O)N1CCC[C@H](C#N)C1 606249638 1169690531 /nfs/dbraw/zinc/69/05/31/1169690531.db2.gz SWWRZLQZFDAMIE-MRVPVSSYSA-N 0 0 164.208 0.935 20 30 ACEDRN C[C@@]1(CO)CCCN(CC#N)C1 606251413 1169690813 /nfs/dbraw/zinc/69/08/13/1169690813.db2.gz ZJGXYXPPYUWOCO-SECBINFHSA-N 0 0 168.240 0.604 20 30 ACEDRN C[C@]1(CO)CCCN(CC#N)C1 606251414 1169690835 /nfs/dbraw/zinc/69/08/35/1169690835.db2.gz ZJGXYXPPYUWOCO-VIFPVBQESA-N 0 0 168.240 0.604 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1ccnnc1 606262746 1169691592 /nfs/dbraw/zinc/69/15/92/1169691592.db2.gz HLZXBMOQONRVAA-UHFFFAOYSA-N 0 0 190.206 0.965 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1cnn(C)c1C 606263438 1169691677 /nfs/dbraw/zinc/69/16/77/1169691677.db2.gz IORWONPNQJMTBD-ZETCQYMHSA-N 0 0 191.234 0.539 20 30 ACEDRN C#CC(=O)N[C@H](C)c1cnn(C)c1C 606263437 1169692140 /nfs/dbraw/zinc/69/21/40/1169692140.db2.gz IORWONPNQJMTBD-SSDOTTSWSA-N 0 0 191.234 0.539 20 30 ACEDRN N#CCNC(=O)[C@H]1CC12CCOCC2 606267547 1169693155 /nfs/dbraw/zinc/69/31/55/1169693155.db2.gz WWDGOJZTBHLQFB-MRVPVSSYSA-N 0 0 194.234 0.443 20 30 ACEDRN N#CC1(NC(=O)C2CCOCC2)CC1 606267417 1169693164 /nfs/dbraw/zinc/69/31/64/1169693164.db2.gz NKXUELKMKZBWEM-UHFFFAOYSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CCNC(=O)[C@@H]1CC12CCOCC2 606267550 1169693667 /nfs/dbraw/zinc/69/36/67/1169693667.db2.gz WWDGOJZTBHLQFB-QMMMGPOBSA-N 0 0 194.234 0.443 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1C[C@@H](O)C1 642870319 1169696738 /nfs/dbraw/zinc/69/67/38/1169696738.db2.gz DVBHIXFZHZCONN-BIIVOSGPSA-N 0 0 182.223 0.033 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1C[C@@H](O)C1 642870320 1169697702 /nfs/dbraw/zinc/69/77/02/1169697702.db2.gz DVBHIXFZHZCONN-PRJMDXOYSA-N 0 0 182.223 0.033 20 30 ACEDRN N#CCCCNC(=O)Cc1cc[nH]n1 700844224 1169701412 /nfs/dbraw/zinc/70/14/12/1169701412.db2.gz DECXLJSHINRRIS-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN N#Cc1ccccc1OCC(=O)NO 706338405 1169713533 /nfs/dbraw/zinc/71/35/33/1169713533.db2.gz YJFIKUQSAXSXBZ-UHFFFAOYSA-N 0 0 192.174 0.442 20 30 ACEDRN C=CC(=O)N(CC#N)C1CC1 706715709 1169715814 /nfs/dbraw/zinc/71/58/14/1169715814.db2.gz YLWVUIJPQYURLU-UHFFFAOYSA-N 0 0 150.181 0.687 20 30 ACEDRN CCC1(O)CCN(C(=O)CC#N)CC1 707246444 1169718359 /nfs/dbraw/zinc/71/83/59/1169718359.db2.gz ICVRRQFVIZRMDQ-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C=CC[C@@H]1CCCN(C(=O)CON)C1 708682168 1169720297 /nfs/dbraw/zinc/72/02/97/1169720297.db2.gz TUMKLTDCRZCTOM-SECBINFHSA-N 0 0 198.266 0.691 20 30 ACEDRN C=CC[C@H]1CCCN(C(=O)CON)C1 708682171 1169722110 /nfs/dbraw/zinc/72/21/10/1169722110.db2.gz TUMKLTDCRZCTOM-VIFPVBQESA-N 0 0 198.266 0.691 20 30 ACEDRN CON1CCC(NC(=O)CC#N)CC1 709357183 1169723954 /nfs/dbraw/zinc/72/39/54/1169723954.db2.gz VARSNZRMZUJXSZ-UHFFFAOYSA-N 0 0 197.238 0.042 20 30 ACEDRN N#CCC(=O)N1C[C@H]2CC[C@@H](O)[C@H]2C1 712297884 1169731204 /nfs/dbraw/zinc/73/12/04/1169731204.db2.gz HDVLLJPYEHOZNG-HRDYMLBCSA-N 0 0 194.234 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCc1cc[nH]n1 714564629 1169732403 /nfs/dbraw/zinc/73/24/03/1169732403.db2.gz XLAQZYKRJHBPEP-ZETCQYMHSA-N 0 0 192.222 0.228 20 30 ACEDRN CC#CC(=O)NCCc1cc[nH]n1 714565241 1169733162 /nfs/dbraw/zinc/73/31/62/1169733162.db2.gz RJLRTUQVBDIGFO-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C[C@H](C#N)C(=O)NCCc1cc[nH]n1 714564626 1169733753 /nfs/dbraw/zinc/73/37/53/1169733753.db2.gz XLAQZYKRJHBPEP-SSDOTTSWSA-N 0 0 192.222 0.228 20 30 ACEDRN C=C[C@H](CO)Nc1ccnc(N)n1 717576807 1169745563 /nfs/dbraw/zinc/74/55/63/1169745563.db2.gz QEGOSOZJSAAEAE-ZCFIWIBFSA-N 0 0 180.211 0.018 20 30 ACEDRN C#CCCNS(=O)(=O)C1CCC1 717673201 1169747505 /nfs/dbraw/zinc/74/75/05/1169747505.db2.gz SNHLTLQAZOXBMD-UHFFFAOYSA-N 0 0 187.264 0.482 20 30 ACEDRN C#CCNS(=O)(=O)C1CCC1 717673694 1169747905 /nfs/dbraw/zinc/74/79/05/1169747905.db2.gz UOWZNDUPXBXLRJ-UHFFFAOYSA-N 0 0 173.237 0.092 20 30 ACEDRN C#CCN(C)S(=O)(=O)C1CCC1 717673659 1169747937 /nfs/dbraw/zinc/74/79/37/1169747937.db2.gz UKCHANNOQHBCLM-UHFFFAOYSA-N 0 0 187.264 0.434 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)C1CCC1 717672616 1169748172 /nfs/dbraw/zinc/74/81/72/1169748172.db2.gz NFRYLKMVRGERRE-ZETCQYMHSA-N 0 0 187.264 0.480 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)C1CCC1 717672613 1169748509 /nfs/dbraw/zinc/74/85/09/1169748509.db2.gz NFRYLKMVRGERRE-SSDOTTSWSA-N 0 0 187.264 0.480 20 30 ACEDRN CC#CC(=O)NCc1c(C)n[nH]c1C 718303508 1169751806 /nfs/dbraw/zinc/75/18/06/1169751806.db2.gz NBKNWYPANZIVPK-UHFFFAOYSA-N 0 0 191.234 0.666 20 30 ACEDRN C[C@H](O)C1CN(C(=O)C(C)(C)C#N)C1 719809420 1169753153 /nfs/dbraw/zinc/75/31/53/1169753153.db2.gz BNESHJZMXDKOJO-ZETCQYMHSA-N 0 0 196.250 0.375 20 30 ACEDRN Cc1nnc(CNC(=O)[C@@H](C)C#N)o1 719317596 1169754523 /nfs/dbraw/zinc/75/45/23/1169754523.db2.gz KJCXCUPLDGATLF-YFKPBYRVSA-N 0 0 194.194 0.154 20 30 ACEDRN Cc1nnc(CNC(=O)[C@H](C)C#N)o1 719317595 1169755815 /nfs/dbraw/zinc/75/58/15/1169755815.db2.gz KJCXCUPLDGATLF-RXMQYKEDSA-N 0 0 194.194 0.154 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@H]1C[C@@H](O)C1 720947173 1169756502 /nfs/dbraw/zinc/75/65/02/1169756502.db2.gz KQHPDGYAWFPWMG-OCAPTIKFSA-N 0 0 196.250 0.423 20 30 ACEDRN N#Cc1ncn(Cc2ccon2)c1C#N 720402694 1169757785 /nfs/dbraw/zinc/75/77/85/1169757785.db2.gz YUTCFXDHEXQLHL-UHFFFAOYSA-N 0 0 199.173 0.663 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H]1C[C@H](O)C1 720940304 1169757824 /nfs/dbraw/zinc/75/78/24/1169757824.db2.gz PMMHYNYJQCFKSY-CIUDSAMLSA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H]1C[C@H](O)C1 720940307 1169757966 /nfs/dbraw/zinc/75/79/66/1169757966.db2.gz PMMHYNYJQCFKSY-IWSPIJDZSA-N 0 0 196.250 0.423 20 30 ACEDRN C#CCCOC(=O)NC[C@H](C)CCO 859041337 1169780705 /nfs/dbraw/zinc/78/07/05/1169780705.db2.gz PBVUQYLKYBSVFW-SECBINFHSA-N 0 0 199.250 0.754 20 30 ACEDRN C#CC(=O)Nc1ccnc2ccnn12 754036005 1169776288 /nfs/dbraw/zinc/77/62/88/1169776288.db2.gz WLWIRUUKCXPQIS-UHFFFAOYSA-N 0 0 186.174 0.301 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCC(=O)NC 781035958 1169777159 /nfs/dbraw/zinc/77/71/59/1169777159.db2.gz LJZXCXVDWPEABW-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#CC(=O)N(CCCCC)CC(N)=O 781028398 1169777220 /nfs/dbraw/zinc/77/72/20/1169777220.db2.gz IWCYSCLMIRPFJT-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCC(=O)NC 781035957 1169777294 /nfs/dbraw/zinc/77/72/94/1169777294.db2.gz LJZXCXVDWPEABW-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C#CC(=O)Nc1cc(O)cc(OC)c1 781027094 1169777343 /nfs/dbraw/zinc/77/73/43/1169777343.db2.gz UOHUBAQXYOXWBE-UHFFFAOYSA-N 0 0 191.186 0.973 20 30 ACEDRN C#CCOCCNC(=O)N[C@@H](C)C=C 784382453 1169777629 /nfs/dbraw/zinc/77/76/29/1169777629.db2.gz XMSMMJNUQDPMFA-VIFPVBQESA-N 0 0 196.250 0.510 20 30 ACEDRN C#CCOCCNC(=O)N[C@H](C)C=C 784382451 1169777727 /nfs/dbraw/zinc/77/77/27/1169777727.db2.gz XMSMMJNUQDPMFA-SECBINFHSA-N 0 0 196.250 0.510 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC=CCC1 828012422 1169779198 /nfs/dbraw/zinc/77/91/98/1169779198.db2.gz ORVSDTADTWTDAI-SNVBAGLBSA-N 0 0 193.246 0.813 20 30 ACEDRN CCOCCONC(=O)C#CC1CC1 837536655 1169779613 /nfs/dbraw/zinc/77/96/13/1169779613.db2.gz AQYGQKMQWARTKL-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN C[C@@H](C#N)OCCN1CC(C)(C#N)C1 846883635 1169780005 /nfs/dbraw/zinc/78/00/05/1169780005.db2.gz UBQHNQMKRBIFFT-VIFPVBQESA-N 0 0 193.250 0.761 20 30 ACEDRN C[C@H](C#N)OCCN1CC(C)(C#N)C1 846883632 1169780029 /nfs/dbraw/zinc/78/00/29/1169780029.db2.gz UBQHNQMKRBIFFT-SECBINFHSA-N 0 0 193.250 0.761 20 30 ACEDRN C[C@H](C#N)CNC(=O)OCCF 859041489 1169780657 /nfs/dbraw/zinc/78/06/57/1169780657.db2.gz RHTXTNYDULWCBG-ZCFIWIBFSA-N 0 0 174.175 0.842 20 30 ACEDRN C[C@@H](C#N)CNC(=O)OCCF 859041488 1169780773 /nfs/dbraw/zinc/78/07/73/1169780773.db2.gz RHTXTNYDULWCBG-LURJTMIESA-N 0 0 174.175 0.842 20 30 ACEDRN C#CCCOC(=O)N(CC)CCCO 859041459 1169780781 /nfs/dbraw/zinc/78/07/81/1169780781.db2.gz QHMSCBUUZWPKHA-UHFFFAOYSA-N 0 0 199.250 0.851 20 30 ACEDRN C#CCCOC(=O)NC[C@@H](C)CCO 859041339 1169780863 /nfs/dbraw/zinc/78/08/63/1169780863.db2.gz PBVUQYLKYBSVFW-VIFPVBQESA-N 0 0 199.250 0.754 20 30 ACEDRN C#CCCCC(=O)Nc1n[nH]nc1C 892886617 1169781239 /nfs/dbraw/zinc/78/12/39/1169781239.db2.gz BGAOUCDMOXRQSZ-UHFFFAOYSA-N 0 0 192.222 0.855 20 30 ACEDRN Cc1n[nH]nc1NC(=O)CCCC#N 892886262 1169781259 /nfs/dbraw/zinc/78/12/59/1169781259.db2.gz LYRAQNIXGCZZIG-UHFFFAOYSA-N 0 0 193.210 0.746 20 30 ACEDRN Cc1n[nH]nc1NC(=O)C(C)(C)C#N 892883631 1169781292 /nfs/dbraw/zinc/78/12/92/1169781292.db2.gz XKTCOBOBXHVWHZ-UHFFFAOYSA-N 0 0 193.210 0.601 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1COC[C@H]1C 921499440 1169783343 /nfs/dbraw/zinc/78/33/43/1169783343.db2.gz YUWAZFJLUCKETE-RKDXNWHRSA-N 0 0 197.234 0.771 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1COC[C@@H]1C 921499438 1169783358 /nfs/dbraw/zinc/78/33/58/1169783358.db2.gz YUWAZFJLUCKETE-DTWKUNHWSA-N 0 0 197.234 0.771 20 30 ACEDRN C#CCCOC(=O)N[C@H]1COC[C@H]1C 921499437 1169783363 /nfs/dbraw/zinc/78/33/63/1169783363.db2.gz YUWAZFJLUCKETE-BDAKNGLRSA-N 0 0 197.234 0.771 20 30 ACEDRN C#CCCOC(=O)N[C@H]1COC[C@@H]1C 921499439 1169783373 /nfs/dbraw/zinc/78/33/73/1169783373.db2.gz YUWAZFJLUCKETE-IUCAKERBSA-N 0 0 197.234 0.771 20 30 ACEDRN COc1nccc(C(=O)OCC#N)n1 923922785 1169783775 /nfs/dbraw/zinc/78/37/75/1169783775.db2.gz QHKONXVQUSDRQX-UHFFFAOYSA-N 0 0 193.162 0.166 20 30 ACEDRN C#CCOC(=O)C1(C(C)C)COC1 924206097 1169783822 /nfs/dbraw/zinc/78/38/22/1169783822.db2.gz FGMOPSCMHPNEAQ-UHFFFAOYSA-N 0 0 182.219 0.835 20 30 ACEDRN C=CCCC(=O)NCCCNCC#N 1155579862 1169792693 /nfs/dbraw/zinc/79/26/93/1169792693.db2.gz NNVRVSDSSVHSNY-UHFFFAOYSA-N 0 0 195.266 0.572 20 30 ACEDRN CC(=O)N[C@H](C)CCCCNCC#N 1168679810 1169804834 /nfs/dbraw/zinc/80/48/34/1169804834.db2.gz KLFOTGIFQJLTNJ-SECBINFHSA-N 0 0 197.282 0.794 20 30 ACEDRN CC(=O)N[C@@H](C)CCCCNCC#N 1168679812 1169806371 /nfs/dbraw/zinc/80/63/71/1169806371.db2.gz KLFOTGIFQJLTNJ-VIFPVBQESA-N 0 0 197.282 0.794 20 30 ACEDRN CC#CC(=O)NC1(C#N)CCOCC1 1179756513 1169813457 /nfs/dbraw/zinc/81/34/57/1169813457.db2.gz OGNFZOFIPCHPGV-UHFFFAOYSA-N 0 0 192.218 0.199 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H](CC)OC)C(=O)[O-] 388283807 972163694 /nfs/dbraw/zinc/16/36/94/972163694.db2.gz OOEYAEZYKVZTGE-JGVFFNPUSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H](CC)OC)C(=O)[O-] 388283808 972163738 /nfs/dbraw/zinc/16/37/38/972163738.db2.gz OOEYAEZYKVZTGE-SFYZADRCSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H](CC)OC)C(=O)[O-] 388283809 972163743 /nfs/dbraw/zinc/16/37/43/972163743.db2.gz OOEYAEZYKVZTGE-YUMQZZPRSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H](CC)OC)C(=O)[O-] 388283806 972163904 /nfs/dbraw/zinc/16/39/04/972163904.db2.gz OOEYAEZYKVZTGE-HTQZYQBOSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@@H]([NH2+]CCCCF)C(=O)[O-] 388473445 972171531 /nfs/dbraw/zinc/17/15/31/972171531.db2.gz PBFAVARIYKTNKP-SSDOTTSWSA-N 0 0 175.203 0.965 20 30 ACEDRN C=C[C@H]([NH2+]CCCCF)C(=O)[O-] 388473446 972171835 /nfs/dbraw/zinc/17/18/35/972171835.db2.gz PBFAVARIYKTNKP-ZETCQYMHSA-N 0 0 175.203 0.965 20 30 ACEDRN C=C[C@@H]([NH2+]Cc1cncn1C)C(=O)[O-] 388507282 972173340 /nfs/dbraw/zinc/17/33/40/972173340.db2.gz NGAJESBUGSAZOP-MRVPVSSYSA-N 0 0 195.222 0.149 20 30 ACEDRN C=C[C@H]([NH2+]Cc1cncn1C)C(=O)[O-] 388507283 972173364 /nfs/dbraw/zinc/17/33/64/972173364.db2.gz NGAJESBUGSAZOP-QMMMGPOBSA-N 0 0 195.222 0.149 20 30 ACEDRN O=c1ccccn1N=Cc1ncc[nH]1 1254223857 1169861098 /nfs/dbraw/zinc/86/10/98/1169861098.db2.gz WCLUFIWLRFMUSU-UHFFFAOYSA-N 0 0 188.190 0.454 20 30 ACEDRN Cc1cc[nH]c(=O)c1C(=O)NCC#N 1254339487 1169865156 /nfs/dbraw/zinc/86/51/56/1169865156.db2.gz XKNCDQQNXJLCMB-UHFFFAOYSA-N 0 0 191.190 0.349 20 30 ACEDRN Cc1cc[nH]c(=O)c1C(=O)OCC#N 1254315055 1169865588 /nfs/dbraw/zinc/86/55/88/1169865588.db2.gz ZELIIAVEAOFRIX-UHFFFAOYSA-N 0 0 192.174 0.776 20 30 ACEDRN N#C[C@H]1CC[C@@H](N[C@H]2CCOC2=O)C1 1254634792 1169884784 /nfs/dbraw/zinc/88/47/84/1169884784.db2.gz LNIZOLSBUONYFE-YIZRAAEISA-N 0 0 194.234 0.584 20 30 ACEDRN N#C[C@H]1CC[C@H](N[C@H]2CCOC2=O)C1 1254634789 1169886064 /nfs/dbraw/zinc/88/60/64/1169886064.db2.gz LNIZOLSBUONYFE-CIUDSAMLSA-N 0 0 194.234 0.584 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H]1CCOC1 1255025451 1169893132 /nfs/dbraw/zinc/89/31/32/1169893132.db2.gz FOBNNDCFKTTYTC-IUCAKERBSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H]1CCOC1 1255025452 1169893293 /nfs/dbraw/zinc/89/32/93/1169893293.db2.gz FOBNNDCFKTTYTC-RKDXNWHRSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1CCOC1 1255025450 1169894045 /nfs/dbraw/zinc/89/40/45/1169894045.db2.gz FOBNNDCFKTTYTC-DTWKUNHWSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@@H]1CCOC1 1255025449 1169894083 /nfs/dbraw/zinc/89/40/83/1169894083.db2.gz FOBNNDCFKTTYTC-BDAKNGLRSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1ccn[nH]1 1255035698 1169898610 /nfs/dbraw/zinc/89/86/10/1169898610.db2.gz FRGAVFNNEBMCRC-ZETCQYMHSA-N 0 0 195.222 0.341 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C1=COCC1 1255036644 1169898996 /nfs/dbraw/zinc/89/89/96/1169898996.db2.gz RGXRECOCXICGQG-VIFPVBQESA-N 0 0 197.234 0.608 20 30 ACEDRN C=C[C@H](COC)NC(=O)C1=COCC1 1255036643 1169899492 /nfs/dbraw/zinc/89/94/92/1169899492.db2.gz RGXRECOCXICGQG-SECBINFHSA-N 0 0 197.234 0.608 20 30 ACEDRN CN(CCC#N)C(=O)C1=CCOCC1 1255047147 1169899958 /nfs/dbraw/zinc/89/99/58/1169899958.db2.gz SOBDPEKAKTWYDR-UHFFFAOYSA-N 0 0 194.234 0.705 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1ccn[nH]1 1255035693 1169900080 /nfs/dbraw/zinc/90/00/80/1169900080.db2.gz FRGAVFNNEBMCRC-SSDOTTSWSA-N 0 0 195.222 0.341 20 30 ACEDRN CCc1nnc(C#CCOC)o1 1255108154 1169904800 /nfs/dbraw/zinc/90/48/00/1169904800.db2.gz VKVMMVZIJGUQHT-UHFFFAOYSA-N 0 0 166.180 0.630 20 30 ACEDRN C=C(C)CNC(=O)CCc1nnc[nH]1 1255310976 1169920862 /nfs/dbraw/zinc/92/08/62/1169920862.db2.gz SWPYFDVVRDTUJM-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN O=C(NO)c1ncoc1[C@@H]1CCCO1 1255413872 1169926823 /nfs/dbraw/zinc/92/68/23/1169926823.db2.gz USJJRCABBUJJAJ-YFKPBYRVSA-N 0 0 198.178 0.645 20 30 ACEDRN O=C(NO)c1ncoc1[C@H]1CCCO1 1255413871 1169926934 /nfs/dbraw/zinc/92/69/34/1169926934.db2.gz USJJRCABBUJJAJ-RXMQYKEDSA-N 0 0 198.178 0.645 20 30 ACEDRN N#CCCNC(=O)NC1CCOCC1 1256124110 1169960725 /nfs/dbraw/zinc/96/07/25/1169960725.db2.gz UFHGZSREKJUROP-UHFFFAOYSA-N 0 0 197.238 0.378 20 30 ACEDRN N#CCCCNC(=O)CCCC(N)=O 1256166586 1169961272 /nfs/dbraw/zinc/96/12/72/1169961272.db2.gz AXGRTJAUOAQWTC-UHFFFAOYSA-N 0 0 197.238 0.062 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NCCC#N 1256121883 1169962241 /nfs/dbraw/zinc/96/22/41/1169962241.db2.gz BNHHRPJBRFRYCF-QMMMGPOBSA-N 0 0 197.238 0.400 20 30 ACEDRN C=C[C@H](COC)NC(=O)NCCC#N 1256121870 1169963351 /nfs/dbraw/zinc/96/33/51/1169963351.db2.gz BNHHRPJBRFRYCF-MRVPVSSYSA-N 0 0 197.238 0.400 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1=CCOCC1 1256347811 1169964652 /nfs/dbraw/zinc/96/46/52/1169964652.db2.gz UAVBWQXWWVERJI-SECBINFHSA-N 0 0 194.234 0.751 20 30 ACEDRN CN(CC#N)C(=O)C1CCC(O)CC1 1256294085 1169967180 /nfs/dbraw/zinc/96/71/80/1169967180.db2.gz XYGSAJTVBYOVPF-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN C=CC[C@H]1NC(=O)N(CCC#N)C1=O 1256376616 1169969491 /nfs/dbraw/zinc/96/94/91/1169969491.db2.gz JTMIYOSTZIEBDU-SSDOTTSWSA-N 0 0 193.206 0.397 20 30 ACEDRN C#CCCn1nc(CO)c(=O)cc1C 1256377300 1169969546 /nfs/dbraw/zinc/96/95/46/1169969546.db2.gz ZIHMLGWKCPUHNO-UHFFFAOYSA-N 0 0 192.218 0.067 20 30 ACEDRN C=CC[C@@H]1NC(=O)N(CCC#N)C1=O 1256376617 1169970026 /nfs/dbraw/zinc/97/00/26/1169970026.db2.gz JTMIYOSTZIEBDU-ZETCQYMHSA-N 0 0 193.206 0.397 20 30 ACEDRN C=CCNC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1256534668 1169971910 /nfs/dbraw/zinc/97/19/10/1169971910.db2.gz ZUXYSBJORLMRDD-DJLDLDEBSA-N 0 0 196.250 0.792 20 30 ACEDRN C#CCN(CC#N)CC(=O)OC(C)C 1256551974 1169972108 /nfs/dbraw/zinc/97/21/08/1169972108.db2.gz ZJFNMPASNNZOQP-UHFFFAOYSA-N 0 0 194.234 0.397 20 30 ACEDRN C=C[C@H]([NH2+]CC1(CC)COC1)C(=O)[O-] 394015587 972664040 /nfs/dbraw/zinc/66/40/40/972664040.db2.gz OPOADTKZLRKPPE-QMMMGPOBSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]CC1(CC)COC1)C(=O)[O-] 394015584 972664335 /nfs/dbraw/zinc/66/43/35/972664335.db2.gz OPOADTKZLRKPPE-MRVPVSSYSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@H]([NH2+]C[C@]1(C)CCOC1)C(=O)[O-] 397290601 972986333 /nfs/dbraw/zinc/98/63/33/972986333.db2.gz LDJASJZKYCXAPC-WPRPVWTQSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@]1(C)CCOC1)C(=O)[O-] 397290598 972986394 /nfs/dbraw/zinc/98/63/94/972986394.db2.gz LDJASJZKYCXAPC-SCZZXKLOSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@]1(C)CCOC1)C(=O)[O-] 397290597 972986616 /nfs/dbraw/zinc/98/66/16/972986616.db2.gz LDJASJZKYCXAPC-PSASIEDQSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@]1(C)CCOC1)C(=O)[O-] 397290599 972987045 /nfs/dbraw/zinc/98/70/45/972987045.db2.gz LDJASJZKYCXAPC-WCBMZHEXSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+][C@H](COC)C1CC1)C(=O)[O-] 397409231 972999385 /nfs/dbraw/zinc/99/93/85/972999385.db2.gz VEWQPFTZNPSGKY-RKDXNWHRSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@H]([NH2+][C@H](COC)C1CC1)C(=O)[O-] 397409228 972999545 /nfs/dbraw/zinc/99/95/45/972999545.db2.gz VEWQPFTZNPSGKY-DTWKUNHWSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@H]([NH2+][C@@H](COC)C1CC1)C(=O)[O-] 397409229 972999894 /nfs/dbraw/zinc/99/98/94/972999894.db2.gz VEWQPFTZNPSGKY-IUCAKERBSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H](COC)C1CC1)C(=O)[O-] 397409226 972999919 /nfs/dbraw/zinc/99/99/19/972999919.db2.gz VEWQPFTZNPSGKY-BDAKNGLRSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CC[C@H](C)O1)C(=O)[O-] 398097706 973067570 /nfs/dbraw/zinc/06/75/70/973067570.db2.gz RNQSNLIVVPEQBL-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CC[C@H](C)O1)C(=O)[O-] 398097703 973067585 /nfs/dbraw/zinc/06/75/85/973067585.db2.gz RNQSNLIVVPEQBL-CIUDSAMLSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CC[C@@H](C)O1)C(=O)[O-] 398097704 973067732 /nfs/dbraw/zinc/06/77/32/973067732.db2.gz RNQSNLIVVPEQBL-HLTSFMKQSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CC[C@@H](C)O1)C(=O)[O-] 398097705 973068277 /nfs/dbraw/zinc/06/82/77/973068277.db2.gz RNQSNLIVVPEQBL-VGMNWLOBSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H]([NH2+]CCC1(O)CCC1)C(=O)[O-] 398222915 973085431 /nfs/dbraw/zinc/08/54/31/973085431.db2.gz QGUAYSADLVKPLG-QMMMGPOBSA-N 0 0 199.250 0.520 20 30 ACEDRN C=C[C@@H]([NH2+]CCC1(O)CCC1)C(=O)[O-] 398222913 973085447 /nfs/dbraw/zinc/08/54/47/973085447.db2.gz QGUAYSADLVKPLG-MRVPVSSYSA-N 0 0 199.250 0.520 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@H]1CCOC1 399685815 973234953 /nfs/dbraw/zinc/23/49/53/973234953.db2.gz RGYIGLKKYYJOCY-BDAKNGLRSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCOC1 399685816 973235109 /nfs/dbraw/zinc/23/51/09/973235109.db2.gz RGYIGLKKYYJOCY-DTWKUNHWSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCOC1 399685817 973235130 /nfs/dbraw/zinc/23/51/30/973235130.db2.gz RGYIGLKKYYJOCY-IUCAKERBSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@H]1CCOC1 399685818 973235450 /nfs/dbraw/zinc/23/54/50/973235450.db2.gz RGYIGLKKYYJOCY-RKDXNWHRSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](CC)C1 400412610 973274282 /nfs/dbraw/zinc/27/42/82/973274282.db2.gz UYFHQOPZANFHAC-IWSPIJDZSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@@H](CC)C1 400412608 973274624 /nfs/dbraw/zinc/27/46/24/973274624.db2.gz UYFHQOPZANFHAC-DJLDLDEBSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)[C@H](CC)C1 400412609 973274749 /nfs/dbraw/zinc/27/47/49/973274749.db2.gz UYFHQOPZANFHAC-HLTSFMKQSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@H](CC)[C@@H](O)C1 400412611 973274974 /nfs/dbraw/zinc/27/49/74/973274974.db2.gz UYFHQOPZANFHAC-YIZRAAEISA-N 0 0 199.250 0.328 20 30 ACEDRN CCC#C[C@@H](C)[N@H+](C)CC(=O)[O-] 1603486031 973406360 /nfs/dbraw/zinc/40/63/60/973406360.db2.gz SVZBYFUBZFFDMD-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN CCC#C[C@H](C)[N@H+](C)CC(=O)[O-] 1603486032 973406784 /nfs/dbraw/zinc/40/67/84/973406784.db2.gz SVZBYFUBZFFDMD-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN C=CCC[N@H+]1C[C@@H](C(=O)[O-])C[C@@H](O)C1 401882137 973488288 /nfs/dbraw/zinc/48/82/88/973488288.db2.gz ISURWRCCERCQMN-DTWKUNHWSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CCC[N@@H+]1C[C@@H](O)C[C@H](C(=O)[O-])C1 401882138 973488389 /nfs/dbraw/zinc/48/83/89/973488389.db2.gz ISURWRCCERCQMN-IUCAKERBSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CCC[N@@H+]1C[C@@H](O)C[C@@H](C(=O)[O-])C1 401882136 973488481 /nfs/dbraw/zinc/48/84/81/973488481.db2.gz ISURWRCCERCQMN-BDAKNGLRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CCC[N@@H+]1C[C@H](O)C[C@@H](C(=O)[O-])C1 401882140 973488887 /nfs/dbraw/zinc/48/88/87/973488887.db2.gz ISURWRCCERCQMN-RKDXNWHRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1CO[C@@H](C)C1)C(=O)[O-] 402158548 973600448 /nfs/dbraw/zinc/60/04/48/973600448.db2.gz RHVMCHURBDCTIV-RNJXMRFFSA-N 0 0 185.223 0.393 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1CO[C@H](C)C1)C(=O)[O-] 402158544 973600749 /nfs/dbraw/zinc/60/07/49/973600749.db2.gz RHVMCHURBDCTIV-PRJMDXOYSA-N 0 0 185.223 0.393 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CO[C@H](C)C1)C(=O)[O-] 402158540 973600922 /nfs/dbraw/zinc/60/09/22/973600922.db2.gz RHVMCHURBDCTIV-CSMHCCOUSA-N 0 0 185.223 0.393 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CO[C@@H](C)C1)C(=O)[O-] 402158542 973600999 /nfs/dbraw/zinc/60/09/99/973600999.db2.gz RHVMCHURBDCTIV-FXQIFTODSA-N 0 0 185.223 0.393 20 30 ACEDRN C[C@H](C(=O)[O-])[N@H+](C)CC(C)(C)C#N 405140787 973769011 /nfs/dbraw/zinc/76/90/11/973769011.db2.gz SCBKSFKDNWPRLC-SSDOTTSWSA-N 0 0 184.239 0.941 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@H+](C)CC(C)(C)C#N 405140788 973769853 /nfs/dbraw/zinc/76/98/53/973769853.db2.gz SCBKSFKDNWPRLC-ZETCQYMHSA-N 0 0 184.239 0.941 20 30 ACEDRN N#C[C@@H]1CC[C@H]([NH2+]CCC(=O)[O-])C1 1605583712 973875518 /nfs/dbraw/zinc/87/55/18/973875518.db2.gz ZYXCZVLVDQDBAY-SFYZADRCSA-N 0 0 182.223 0.743 20 30 ACEDRN N#C[C@@H]1CC[C@@H]([NH2+]CCC(=O)[O-])C1 1605583710 973875777 /nfs/dbraw/zinc/87/57/77/973875777.db2.gz ZYXCZVLVDQDBAY-HTQZYQBOSA-N 0 0 182.223 0.743 20 30 ACEDRN N#C[C@H]1CC[C@@H]([NH2+]CCC(=O)[O-])C1 1605583711 973876364 /nfs/dbraw/zinc/87/63/64/973876364.db2.gz ZYXCZVLVDQDBAY-JGVFFNPUSA-N 0 0 182.223 0.743 20 30 ACEDRN N#C[C@H]1CC[C@H]([NH2+]CCC(=O)[O-])C1 1605583713 973876471 /nfs/dbraw/zinc/87/64/71/973876471.db2.gz ZYXCZVLVDQDBAY-YUMQZZPRSA-N 0 0 182.223 0.743 20 30 ACEDRN CN(C)/C=C/C(=O)[C@H]1CCOC1 135372898 566265318 /nfs/dbraw/zinc/26/53/18/566265318.db2.gz UCAHGUQRDRQYLX-WGAJWPLOSA-N 0 0 169.224 0.667 20 30 ACEDRN CN(C)/C=C/C(=O)[C@@H]1CCOC1 135372876 566265487 /nfs/dbraw/zinc/26/54/87/566265487.db2.gz UCAHGUQRDRQYLX-RYEJSQLPSA-N 0 0 169.224 0.667 20 30 ACEDRN CC(C)[C@@H]([NH3+])C#CC(=O)[O-] 217988034 566279630 /nfs/dbraw/zinc/27/96/30/566279630.db2.gz IOCLGOVVJYZQFT-LURJTMIESA-N 0 0 141.170 0.058 20 30 ACEDRN C=CCNC(=O)CNC(=O)CCCC 244162681 566284435 /nfs/dbraw/zinc/28/44/35/566284435.db2.gz UYWFKAYQTRVGTE-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCNC(=O)CNC(=O)CC(C)C 243356578 566284542 /nfs/dbraw/zinc/28/45/42/566284542.db2.gz LXWWZWGWAURQSG-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=CCN(CC=C)S(=O)(=O)NC 244096168 566284647 /nfs/dbraw/zinc/28/46/47/566284647.db2.gz UGNRFKGYWJOIRH-UHFFFAOYSA-N 0 0 190.268 0.125 20 30 ACEDRN N#CC[C@@H](N)C(F)F 261297712 566290893 /nfs/dbraw/zinc/29/08/93/566290893.db2.gz PCEWDBPAPPRUKK-GSVOUGTGSA-N 0 0 120.102 0.492 20 30 ACEDRN N#CC[C@H](N)C(F)F 261297713 566291048 /nfs/dbraw/zinc/29/10/48/566291048.db2.gz PCEWDBPAPPRUKK-VKHMYHEASA-N 0 0 120.102 0.492 20 30 ACEDRN COCC#CCOc1cnn(C)c1 306226087 566291968 /nfs/dbraw/zinc/29/19/68/566291968.db2.gz VRIWHISNZXETDA-UHFFFAOYSA-N 0 0 180.207 0.449 20 30 ACEDRN CC#CCCN1C(=O)N[C@H](CC)C1=O 349029230 566304209 /nfs/dbraw/zinc/30/42/09/566304209.db2.gz UZVCZERRYSZMCV-MRVPVSSYSA-N 0 0 194.234 0.730 20 30 ACEDRN CC#CCCN1C(=O)N[C@@H](CC)C1=O 349029231 566304247 /nfs/dbraw/zinc/30/42/47/566304247.db2.gz UZVCZERRYSZMCV-QMMMGPOBSA-N 0 0 194.234 0.730 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(O)CCC 379392148 566305062 /nfs/dbraw/zinc/30/50/62/566305062.db2.gz REUZQDOUEKJLCV-JTQLQIEISA-N 0 0 183.251 0.677 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@](C)(O)COC 379391912 566305076 /nfs/dbraw/zinc/30/50/76/566305076.db2.gz QSOLYTUZQGTJJX-IONNQARKSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@](C)(O)COC 379391910 566305218 /nfs/dbraw/zinc/30/52/18/566305218.db2.gz QSOLYTUZQGTJJX-APPZFPTMSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@](C)(O)COC 379391911 566305283 /nfs/dbraw/zinc/30/52/83/566305283.db2.gz QSOLYTUZQGTJJX-CBAPKCEASA-N 0 0 187.239 0.075 20 30 ACEDRN CC#CCNC(=O)[C@](C)(O)CCC 379392149 566305314 /nfs/dbraw/zinc/30/53/14/566305314.db2.gz REUZQDOUEKJLCV-SNVBAGLBSA-N 0 0 183.251 0.677 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@](C)(O)COC 379391913 566305335 /nfs/dbraw/zinc/30/53/35/566305335.db2.gz QSOLYTUZQGTJJX-VXNVDRBHSA-N 0 0 187.239 0.075 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](C=C)COC 1261210501 1170111819 /nfs/dbraw/zinc/11/18/19/1170111819.db2.gz PUDALRWDIAYSKW-VIFPVBQESA-N 0 0 196.250 0.462 20 30 ACEDRN C=CCCCNC(=O)C(=O)N1CCC1 1261136474 1170111973 /nfs/dbraw/zinc/11/19/73/1170111973.db2.gz HDWRRWCQWMSCJV-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN N#CC1CN(C(=O)[C@]2(F)CCOC2)C1 1261248842 1170112173 /nfs/dbraw/zinc/11/21/73/1170112173.db2.gz WYEVDZZEWVDWCF-VIFPVBQESA-N 0 0 198.197 0.097 20 30 ACEDRN C#CCONC(=O)c1[nH]c(C)cc1C 1261213659 1170112274 /nfs/dbraw/zinc/11/22/74/1170112274.db2.gz SQYMIKBWNWDUCT-UHFFFAOYSA-N 0 0 192.218 0.926 20 30 ACEDRN COCC1(NCC#N)CCOCC1 1261252801 1170112322 /nfs/dbraw/zinc/11/23/22/1170112322.db2.gz ZHUPOPWKRTVTQO-UHFFFAOYSA-N 0 0 184.239 0.295 20 30 ACEDRN CC#CCN(C)C(=O)[C@@]1(F)CCOC1 1261251041 1170112407 /nfs/dbraw/zinc/11/24/07/1170112407.db2.gz IVHQDNHTRGRFDU-SNVBAGLBSA-N 0 0 199.225 0.597 20 30 ACEDRN CC#CCNC(=O)Cc1nnc(C)o1 1261218847 1170112638 /nfs/dbraw/zinc/11/26/38/1170112638.db2.gz ILRLIBGMYJAOFU-UHFFFAOYSA-N 0 0 193.206 0.060 20 30 ACEDRN N#CC1(NC(=O)[C@]2(F)CCOC2)CC1 1261138541 1170112644 /nfs/dbraw/zinc/11/26/44/1170112644.db2.gz QWOKABGYWCARAS-VIFPVBQESA-N 0 0 198.197 0.287 20 30 ACEDRN N#CC1(NC(=O)[C@@]2(F)CCOC2)CC1 1261138540 1170112688 /nfs/dbraw/zinc/11/26/88/1170112688.db2.gz QWOKABGYWCARAS-SECBINFHSA-N 0 0 198.197 0.287 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H]1CCOC1 1261209923 1170112720 /nfs/dbraw/zinc/11/27/20/1170112720.db2.gz VHXISFFWYKEEBM-VIFPVBQESA-N 0 0 196.250 0.298 20 30 ACEDRN C=CC(C)(C)CNC(=O)C=NOC 1261273470 1170113105 /nfs/dbraw/zinc/11/31/05/1170113105.db2.gz QGQJYNKUQUFFPU-UHFFFAOYSA-N 0 0 184.239 0.947 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H]1CCOC1 1261209922 1170113311 /nfs/dbraw/zinc/11/33/11/1170113311.db2.gz VHXISFFWYKEEBM-SECBINFHSA-N 0 0 196.250 0.298 20 30 ACEDRN C[C@H](O)CCOC(=O)CCCC#N 1261589331 1170117638 /nfs/dbraw/zinc/11/76/38/1170117638.db2.gz BOGSTFGHBIIVSE-QMMMGPOBSA-N 0 0 185.223 0.994 20 30 ACEDRN CC#CCN(C)C(=O)[C@]1(F)CCOC1 1261251040 1170113583 /nfs/dbraw/zinc/11/35/83/1170113583.db2.gz IVHQDNHTRGRFDU-JTQLQIEISA-N 0 0 199.225 0.597 20 30 ACEDRN N#CC1CN(C(=O)c2cnco2)C1 1261257814 1170113620 /nfs/dbraw/zinc/11/36/20/1170113620.db2.gz HWLPVWPKMBFJTB-UHFFFAOYSA-N 0 0 177.163 0.270 20 30 ACEDRN N#CC1CN(C(=O)[C@@]2(F)CCOC2)C1 1261248841 1170113624 /nfs/dbraw/zinc/11/36/24/1170113624.db2.gz WYEVDZZEWVDWCF-SECBINFHSA-N 0 0 198.197 0.097 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](C=C)COC 1261210500 1170113646 /nfs/dbraw/zinc/11/36/46/1170113646.db2.gz PUDALRWDIAYSKW-SECBINFHSA-N 0 0 196.250 0.462 20 30 ACEDRN CON=Cc1nnc(CN(C)C)o1 1261432587 1170114459 /nfs/dbraw/zinc/11/44/59/1170114459.db2.gz UTNGNGCPFROERF-UHFFFAOYSA-N 0 0 184.199 0.112 20 30 ACEDRN CON(C)c1ncncc1C#N 1261451178 1170115704 /nfs/dbraw/zinc/11/57/04/1170115704.db2.gz RCXKZXKDOYQAFR-UHFFFAOYSA-N 0 0 164.168 0.346 20 30 ACEDRN C[C@@H](O)CCOC(=O)CCCC#N 1261589330 1170117111 /nfs/dbraw/zinc/11/71/11/1170117111.db2.gz BOGSTFGHBIIVSE-MRVPVSSYSA-N 0 0 185.223 0.994 20 30 ACEDRN N#CCC1(Cn2cc(CO)nn2)CC1 1261567108 1170117963 /nfs/dbraw/zinc/11/79/63/1170117963.db2.gz VGOYRCSTRQPBHE-UHFFFAOYSA-N 0 0 192.222 0.464 20 30 ACEDRN COCC#CC(=O)N(C)C[C@@H](C)C#N 1261674145 1170118920 /nfs/dbraw/zinc/11/89/20/1170118920.db2.gz NNKMXWCEODZNJF-VIFPVBQESA-N 0 0 194.234 0.254 20 30 ACEDRN CCCCCNC(=O)C#CCOC 1261660524 1170119167 /nfs/dbraw/zinc/11/91/67/1170119167.db2.gz PXEJVGXMPCEHNW-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN COCC#CC(=O)N(C)C[C@H](C)C#N 1261674144 1170119186 /nfs/dbraw/zinc/11/91/86/1170119186.db2.gz NNKMXWCEODZNJF-SECBINFHSA-N 0 0 194.234 0.254 20 30 ACEDRN COCC#CC(=O)N(C)CCCOC 1261675068 1170119199 /nfs/dbraw/zinc/11/91/99/1170119199.db2.gz PZCWDUSHWBCYQF-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN N#C[C@@H]1CC[C@H](n2cc(CO)nn2)C1 1261846983 1170119561 /nfs/dbraw/zinc/11/95/61/1170119561.db2.gz FCGXRDMJCGHHGK-APPZFPTMSA-N 0 0 192.222 0.635 20 30 ACEDRN C=C[C@@H](COC)NC(=O)OCCF 1261794174 1170120254 /nfs/dbraw/zinc/12/02/54/1170120254.db2.gz GZAZXRMTNLOJSP-ZETCQYMHSA-N 0 0 191.202 0.883 20 30 ACEDRN C=C[C@H](COC)NC(=O)OCCF 1261794173 1170120370 /nfs/dbraw/zinc/12/03/70/1170120370.db2.gz GZAZXRMTNLOJSP-SSDOTTSWSA-N 0 0 191.202 0.883 20 30 ACEDRN COCC#CC(=O)NCC1CC=CC1 1261831001 1170120848 /nfs/dbraw/zinc/12/08/48/1170120848.db2.gz PLESOCQOZPOICX-UHFFFAOYSA-N 0 0 193.246 0.719 20 30 ACEDRN N#CCOC(=O)C1(F)CCOCC1 1261880257 1170120975 /nfs/dbraw/zinc/12/09/75/1170120975.db2.gz UVVPSLYGSQUENS-UHFFFAOYSA-N 0 0 187.170 0.572 20 30 ACEDRN N#C[C@H]1CC[C@@H](n2cc(CO)nn2)C1 1261846985 1170121027 /nfs/dbraw/zinc/12/10/27/1170121027.db2.gz FCGXRDMJCGHHGK-IONNQARKSA-N 0 0 192.222 0.635 20 30 ACEDRN N#C[C@H]1CC[C@H](n2cc(CO)nn2)C1 1261846984 1170121410 /nfs/dbraw/zinc/12/14/10/1170121410.db2.gz FCGXRDMJCGHHGK-CBAPKCEASA-N 0 0 192.222 0.635 20 30 ACEDRN C#CCN(Cc1nc[nH]n1)C(C)C 1262312588 1170127633 /nfs/dbraw/zinc/12/76/33/1170127633.db2.gz HSQVUFITFWLNGQ-UHFFFAOYSA-N 0 0 178.239 0.648 20 30 ACEDRN N#C[C@@H]1CC[C@@H](n2cc(CO)nn2)C1 1261846986 1170121784 /nfs/dbraw/zinc/12/17/84/1170121784.db2.gz FCGXRDMJCGHHGK-VXNVDRBHSA-N 0 0 192.222 0.635 20 30 ACEDRN C[C@H]1COCC1=NNCC(C)(C)O 1262036274 1170122395 /nfs/dbraw/zinc/12/23/95/1170122395.db2.gz KXZLLNICBFFIPK-ZETCQYMHSA-N 0 0 186.255 0.369 20 30 ACEDRN C[C@H]1COCC1N=Nc1ccn(C)n1 1262035310 1170122546 /nfs/dbraw/zinc/12/25/46/1170122546.db2.gz GBHKYPGTHMHRJX-ZETCQYMHSA-N 0 0 194.238 0.854 20 30 ACEDRN OCCNN=C1CCc2cccnc21 1262036753 1170122610 /nfs/dbraw/zinc/12/26/10/1170122610.db2.gz YDLQVAIYSSJUSR-UHFFFAOYSA-N 0 0 191.234 0.314 20 30 ACEDRN C[C@@H]1COCC1N=Nc1ccn(C)n1 1262035309 1170122714 /nfs/dbraw/zinc/12/27/14/1170122714.db2.gz GBHKYPGTHMHRJX-SSDOTTSWSA-N 0 0 194.238 0.854 20 30 ACEDRN C[C@@H]1COCC1=NNCC(C)(C)O 1262036273 1170122828 /nfs/dbraw/zinc/12/28/28/1170122828.db2.gz KXZLLNICBFFIPK-SSDOTTSWSA-N 0 0 186.255 0.369 20 30 ACEDRN C=C[C@@](C)(O)c1cn(CC#N)nn1 1262023202 1170123194 /nfs/dbraw/zinc/12/31/94/1170123194.db2.gz OAYGVAUOZBJEJZ-MRVPVSSYSA-N 0 0 178.195 0.195 20 30 ACEDRN CC(C)(O)Cc1cn(CC#N)nn1 1262023295 1170123577 /nfs/dbraw/zinc/12/35/77/1170123577.db2.gz QODBIAMAWOBKHJ-UHFFFAOYSA-N 0 0 180.211 0.115 20 30 ACEDRN C=C[C@](C)(O)c1cn(CC#N)nn1 1262023203 1170123634 /nfs/dbraw/zinc/12/36/34/1170123634.db2.gz OAYGVAUOZBJEJZ-QMMMGPOBSA-N 0 0 178.195 0.195 20 30 ACEDRN COCC#CC(=O)Nc1conc1C 1262181491 1170125044 /nfs/dbraw/zinc/12/50/44/1170125044.db2.gz NMMKQQOQEHHOOH-UHFFFAOYSA-N 0 0 194.190 0.571 20 30 ACEDRN C=CC[C@@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 1262158053 1170125097 /nfs/dbraw/zinc/12/50/97/1170125097.db2.gz WVFIPXVDABBWJN-JGVFFNPUSA-N 0 0 185.223 0.394 20 30 ACEDRN C=CCS(=O)(=O)c1n[nH]c(C)n1 1262166334 1170125107 /nfs/dbraw/zinc/12/51/07/1170125107.db2.gz BVIHMNBFNRLYIM-UHFFFAOYSA-N 0 0 187.224 0.073 20 30 ACEDRN C=CC[C@@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 1262158052 1170125397 /nfs/dbraw/zinc/12/53/97/1170125397.db2.gz WVFIPXVDABBWJN-HTQZYQBOSA-N 0 0 185.223 0.394 20 30 ACEDRN C=CCN(C)c1nnnn1CC(=C)C 1262156443 1170125412 /nfs/dbraw/zinc/12/54/12/1170125412.db2.gz SGDYTVASWWYVCM-UHFFFAOYSA-N 0 0 193.254 0.871 20 30 ACEDRN CN(CCC#N)C(=O)Cc1cnc[nH]1 1262154224 1170125446 /nfs/dbraw/zinc/12/54/46/1170125446.db2.gz ZYPQIMDJBYRAAC-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)CC1COC1 1262153706 1170125496 /nfs/dbraw/zinc/12/54/96/1170125496.db2.gz KOSKQEITXCQNCI-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(NC(=O)CC#N)c1cn[nH]n1 1262177186 1170125677 /nfs/dbraw/zinc/12/56/77/1170125677.db2.gz NSDAGKKVTVRYOH-UHFFFAOYSA-N 0 0 193.210 0.070 20 30 ACEDRN CC(C)c1nccn1CC(=O)NO 1262113188 1170125724 /nfs/dbraw/zinc/12/57/24/1170125724.db2.gz FTSFGZQTLGZNQW-UHFFFAOYSA-N 0 0 183.211 0.512 20 30 ACEDRN C=CC[C@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 1262158055 1170125787 /nfs/dbraw/zinc/12/57/87/1170125787.db2.gz WVFIPXVDABBWJN-YUMQZZPRSA-N 0 0 185.223 0.394 20 30 ACEDRN CON=CC(=O)Nc1ncc(C)o1 1262340821 1170127590 /nfs/dbraw/zinc/12/75/90/1170127590.db2.gz OCLBHFJDFHFKDA-UHFFFAOYSA-N 0 0 183.167 0.554 20 30 ACEDRN C=CC[C@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 1262158054 1170126035 /nfs/dbraw/zinc/12/60/35/1170126035.db2.gz WVFIPXVDABBWJN-SFYZADRCSA-N 0 0 185.223 0.394 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)CC1COC1 1262153707 1170126074 /nfs/dbraw/zinc/12/60/74/1170126074.db2.gz KOSKQEITXCQNCI-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=CC[S@](=O)Cc1ncccn1 1262166888 1170126259 /nfs/dbraw/zinc/12/62/59/1170126259.db2.gz SEACNRZTOSXQBP-LBPRGKRZSA-N 0 0 182.248 0.911 20 30 ACEDRN COCC1CN(C(=O)CC#N)C1 1262182476 1170126306 /nfs/dbraw/zinc/12/63/06/1170126306.db2.gz SEPIOYRCGBYACZ-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN C=C1CN(C(=O)c2cncnc2C)C1 1262150218 1170126533 /nfs/dbraw/zinc/12/65/33/1170126533.db2.gz WWZALGQFIAEQDT-UHFFFAOYSA-N 0 0 189.218 0.797 20 30 ACEDRN N#CCN(C(=O)CC1COC1)C1CC1 1262154185 1170126543 /nfs/dbraw/zinc/12/65/43/1170126543.db2.gz YYERUCMGSTXMOD-UHFFFAOYSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@H](O)CS(=O)(=O)CCCC#N 1262167425 1170126622 /nfs/dbraw/zinc/12/66/22/1170126622.db2.gz MCSIOGYNKCJYJE-ZETCQYMHSA-N 0 0 191.252 0.086 20 30 ACEDRN C=CC[S@@](=O)Cc1ncccn1 1262166887 1170126798 /nfs/dbraw/zinc/12/67/98/1170126798.db2.gz SEACNRZTOSXQBP-GFCCVEGCSA-N 0 0 182.248 0.911 20 30 ACEDRN C=C1CCN(c2nnnn2CC)CC1 1262211137 1170127327 /nfs/dbraw/zinc/12/73/27/1170127327.db2.gz VGERWFJHNBHKCS-UHFFFAOYSA-N 0 0 193.254 0.849 20 30 ACEDRN C=CCN(c1nnnn1CC)C1CC1 1262211156 1170127607 /nfs/dbraw/zinc/12/76/07/1170127607.db2.gz VZHYJMRMOMVGJT-UHFFFAOYSA-N 0 0 193.254 0.848 20 30 ACEDRN C#C[C@H](C)N(C)c1nnnn1CCC 1262210248 1170127784 /nfs/dbraw/zinc/12/77/84/1170127784.db2.gz QUOZZKYWSGPBJU-QMMMGPOBSA-N 0 0 193.254 0.541 20 30 ACEDRN C=C(CO)C(=O)N=[S@@](C)(=O)CC 1262201839 1170127789 /nfs/dbraw/zinc/12/77/89/1170127789.db2.gz HOVCKAFFASQTKQ-LBPRGKRZSA-N 0 0 191.252 0.179 20 30 ACEDRN C#CCN(CC)c1nnnn1CCC 1262212598 1170127860 /nfs/dbraw/zinc/12/78/60/1170127860.db2.gz RDLOVASPLWLQIA-UHFFFAOYSA-N 0 0 193.254 0.543 20 30 ACEDRN C#CC(C)(C)N(C)CC[N+](=O)[O-] 1262276236 1170127871 /nfs/dbraw/zinc/12/78/71/1170127871.db2.gz YTJIKRWEIBHHLX-UHFFFAOYSA-N 0 0 170.212 0.607 20 30 ACEDRN C=C/C=C\CCNC(=O)C#CCOC 1262189989 1170128008 /nfs/dbraw/zinc/12/80/08/1170128008.db2.gz AANUELQPRHLPMK-PLNGDYQASA-N 0 0 193.246 0.885 20 30 ACEDRN C=C(CO)C(=O)N=[S@](C)(=O)CC 1262201838 1170128265 /nfs/dbraw/zinc/12/82/65/1170128265.db2.gz HOVCKAFFASQTKQ-GFCCVEGCSA-N 0 0 191.252 0.179 20 30 ACEDRN C#CCN(C(=O)C(=C)CO)C(C)C 1262209686 1170128326 /nfs/dbraw/zinc/12/83/26/1170128326.db2.gz WSZOKXNMZGWXGY-UHFFFAOYSA-N 0 0 181.235 0.405 20 30 ACEDRN COCC#CC(=O)N(C)CCCF 1262202306 1170128448 /nfs/dbraw/zinc/12/84/48/1170128448.db2.gz RPCHGESSNVZNAQ-UHFFFAOYSA-N 0 0 187.214 0.454 20 30 ACEDRN CON=CC(=O)NCCCC(F)F 1262206377 1170128548 /nfs/dbraw/zinc/12/85/48/1170128548.db2.gz ZWXPLZAKDGSGSM-UHFFFAOYSA-N 0 0 194.181 0.780 20 30 ACEDRN C=C(CO)C(=O)N(C)CCCF 1262202683 1170128617 /nfs/dbraw/zinc/12/86/17/1170128617.db2.gz ZSTYMXPRTRLNLY-UHFFFAOYSA-N 0 0 175.203 0.353 20 30 ACEDRN C#C[C@@H](C)N(C)c1nnnn1CCC 1262210247 1170128879 /nfs/dbraw/zinc/12/88/79/1170128879.db2.gz QUOZZKYWSGPBJU-MRVPVSSYSA-N 0 0 193.254 0.541 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)c1nccn1C 1262338518 1170129135 /nfs/dbraw/zinc/12/91/35/1170129135.db2.gz RYNDMMOXJVGCGB-ZETCQYMHSA-N 0 0 192.222 0.543 20 30 ACEDRN C=C/C=C/CCNC(=O)C#CCOC 1262189990 1170129200 /nfs/dbraw/zinc/12/92/00/1170129200.db2.gz AANUELQPRHLPMK-SNAWJCMRSA-N 0 0 193.246 0.885 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)c1nccn1C 1262338517 1170129231 /nfs/dbraw/zinc/12/92/31/1170129231.db2.gz RYNDMMOXJVGCGB-SSDOTTSWSA-N 0 0 192.222 0.543 20 30 ACEDRN C=CCN(C)c1nnnn1C1(C)CC1 1262217238 1170129589 /nfs/dbraw/zinc/12/95/89/1170129589.db2.gz XQXRAOPLMQXHTO-UHFFFAOYSA-N 0 0 193.254 0.804 20 30 ACEDRN CC#CCn1nnnc1N(C)CC 1262442006 1170130016 /nfs/dbraw/zinc/13/00/16/1170130016.db2.gz LFBDVNDIIAMVBK-UHFFFAOYSA-N 0 0 179.227 0.153 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@@H](C)n2ccnc21 1262379750 1170130034 /nfs/dbraw/zinc/13/00/34/1170130034.db2.gz LAZVAXYGQSVSLU-HTQZYQBOSA-N 0 0 189.218 0.638 20 30 ACEDRN C=CCn1nnnc1N1CC[C@H](F)C1 1262390686 1170130037 /nfs/dbraw/zinc/13/00/37/1170130037.db2.gz KANYLDQLUIIPJV-ZETCQYMHSA-N 0 0 197.217 0.407 20 30 ACEDRN CC(=NN(C)C[C@@H](C)O)c1ncc[nH]1 1262479198 1170130230 /nfs/dbraw/zinc/13/02/30/1170130230.db2.gz SZXWEJMDXDVTSL-SSDOTTSWSA-N 0 0 196.254 0.446 20 30 ACEDRN CC(=O)C(C)=NOC[C@H]1CNC(=O)C1 1262482544 1170130318 /nfs/dbraw/zinc/13/03/18/1170130318.db2.gz FTJKDDQRCKNAFV-MRVPVSSYSA-N 0 0 198.222 0.104 20 30 ACEDRN C=CCn1nnnc1N(C)CC#CC 1262385685 1170130615 /nfs/dbraw/zinc/13/06/15/1170130615.db2.gz UQJVKNODTUSRJB-UHFFFAOYSA-N 0 0 191.238 0.319 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@@H](C)n2ccnc21 1262379752 1170130683 /nfs/dbraw/zinc/13/06/83/1170130683.db2.gz LAZVAXYGQSVSLU-SFYZADRCSA-N 0 0 189.218 0.638 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@H](C)n2ccnc21 1262379753 1170130968 /nfs/dbraw/zinc/13/09/68/1170130968.db2.gz LAZVAXYGQSVSLU-YUMQZZPRSA-N 0 0 189.218 0.638 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ncc(C)o1 1262340931 1170131287 /nfs/dbraw/zinc/13/12/87/1170131287.db2.gz SBSRZLQWTLQNME-LURJTMIESA-N 0 0 182.179 0.468 20 30 ACEDRN C#CCCn1nnnc1N(C)C1CC1 1262438909 1170131318 /nfs/dbraw/zinc/13/13/18/1170131318.db2.gz RFTZJLHPDRQMIB-UHFFFAOYSA-N 0 0 191.238 0.295 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H](C)n2ccnc21 1262379751 1170131338 /nfs/dbraw/zinc/13/13/38/1170131338.db2.gz LAZVAXYGQSVSLU-JGVFFNPUSA-N 0 0 189.218 0.638 20 30 ACEDRN CC(=NN(C)C[C@H](C)O)c1ncc[nH]1 1262479199 1170131357 /nfs/dbraw/zinc/13/13/57/1170131357.db2.gz SZXWEJMDXDVTSL-ZETCQYMHSA-N 0 0 196.254 0.446 20 30 ACEDRN CC#CC(=O)NCc1cn(C)cn1 1262349724 1170131486 /nfs/dbraw/zinc/13/14/86/1170131486.db2.gz YBRJFHJGNCONGK-UHFFFAOYSA-N 0 0 177.207 0.060 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ncc(C)o1 1262340932 1170131502 /nfs/dbraw/zinc/13/15/02/1170131502.db2.gz SBSRZLQWTLQNME-ZCFIWIBFSA-N 0 0 182.179 0.468 20 30 ACEDRN CC(=O)C(C)=NOC[C@@H]1CNC(=O)C1 1262482545 1170131556 /nfs/dbraw/zinc/13/15/56/1170131556.db2.gz FTJKDDQRCKNAFV-QMMMGPOBSA-N 0 0 198.222 0.104 20 30 ACEDRN C=CC(=O)N1CC[C@](F)(C#N)C1 1262555946 1170132129 /nfs/dbraw/zinc/13/21/29/1170132129.db2.gz OWZZDNLKQCJJNR-QMMMGPOBSA-N 0 0 168.171 0.637 20 30 ACEDRN CCC[C@H](O)C(=O)OCC1(C#N)CC1 1262503950 1170132364 /nfs/dbraw/zinc/13/23/64/1170132364.db2.gz DVGLHRFAXIYOKI-QMMMGPOBSA-N 0 0 197.234 0.994 20 30 ACEDRN C=CCn1cc(CNC(=O)C=C)nn1 1262556531 1170132464 /nfs/dbraw/zinc/13/24/64/1170132464.db2.gz RXBMAOCUZAFJAK-UHFFFAOYSA-N 0 0 192.222 0.266 20 30 ACEDRN C=CC(=O)N[C@]1(C#N)CC1(C)C 1262556001 1170132826 /nfs/dbraw/zinc/13/28/26/1170132826.db2.gz RVBFBCGMAZKORU-VIFPVBQESA-N 0 0 164.208 0.981 20 30 ACEDRN C=CC(=O)N[C@H](C=C)COC 1262556050 1170133132 /nfs/dbraw/zinc/13/31/32/1170133132.db2.gz VFEBEUVELQJVJU-SSDOTTSWSA-N 0 0 155.197 0.490 20 30 ACEDRN C=CC(=O)N1CC[C@@](F)(C#N)C1 1262555945 1170133140 /nfs/dbraw/zinc/13/31/40/1170133140.db2.gz OWZZDNLKQCJJNR-MRVPVSSYSA-N 0 0 168.171 0.637 20 30 ACEDRN C=CC(=O)N[C@@H](C=C)COC 1262556051 1170133654 /nfs/dbraw/zinc/13/36/54/1170133654.db2.gz VFEBEUVELQJVJU-ZETCQYMHSA-N 0 0 155.197 0.490 20 30 ACEDRN C=CC(=O)N[C@](C)(C#N)COC 1262555833 1170133666 /nfs/dbraw/zinc/13/36/66/1170133666.db2.gz KVOVKNQTGABJKF-MRVPVSSYSA-N 0 0 168.196 0.217 20 30 ACEDRN C=CC(=O)N[C@@]1(C#N)CC1(C)C 1262556000 1170133771 /nfs/dbraw/zinc/13/37/71/1170133771.db2.gz RVBFBCGMAZKORU-SECBINFHSA-N 0 0 164.208 0.981 20 30 ACEDRN C=CC(=O)N[C@@](C)(C#N)COC 1262555834 1170133775 /nfs/dbraw/zinc/13/37/75/1170133775.db2.gz KVOVKNQTGABJKF-QMMMGPOBSA-N 0 0 168.196 0.217 20 30 ACEDRN CC[C@H](F)C(=O)NC1(C#N)CC1 1262609857 1170134292 /nfs/dbraw/zinc/13/42/92/1170134292.db2.gz ZJAJOVAUZCPTBC-LURJTMIESA-N 0 0 170.187 0.907 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C(=O)NCCC 1262650000 1170134461 /nfs/dbraw/zinc/13/44/61/1170134461.db2.gz SYHOQTXTFBMVLQ-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C=C(CO)C(=O)N1CCCSC1 1262643666 1170134957 /nfs/dbraw/zinc/13/49/57/1170134957.db2.gz ZNYSIYHEQLTSHY-UHFFFAOYSA-N 0 0 187.264 0.458 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H]1CNC(=O)C1 1262618136 1170135052 /nfs/dbraw/zinc/13/50/52/1170135052.db2.gz NAYZNYGAOYQIHN-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1CCC 1262661441 1170135186 /nfs/dbraw/zinc/13/51/86/1170135186.db2.gz DSQPJTNHGGQZIM-IWSPIJDZSA-N 0 0 183.251 0.838 20 30 ACEDRN CCC(=O)NCC1(C#N)CCOCC1 1262661166 1170135371 /nfs/dbraw/zinc/13/53/71/1170135371.db2.gz PSRWRRFOEITFLL-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CC[C@@H](F)C(=O)NC1(C#N)CC1 1262609858 1170135458 /nfs/dbraw/zinc/13/54/58/1170135458.db2.gz ZJAJOVAUZCPTBC-ZCFIWIBFSA-N 0 0 170.187 0.907 20 30 ACEDRN C=C(C)CCC(=O)N[C@H]1C[C@@H](O)C1 1262614717 1170135523 /nfs/dbraw/zinc/13/55/23/1170135523.db2.gz OVLHPTDENUQJAQ-DTORHVGOSA-N 0 0 183.251 0.982 20 30 ACEDRN CC#CC(=O)N[C@H](C)C(=O)NCCC 1262649999 1170135531 /nfs/dbraw/zinc/13/55/31/1170135531.db2.gz SYHOQTXTFBMVLQ-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C=C(C)CCC(=O)N(C)CCC(N)=O 1262624253 1170135762 /nfs/dbraw/zinc/13/57/62/1170135762.db2.gz BKEWWGXAWBVADQ-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C=C(C)CCC(=O)N[C@H]1CNC(=O)C1 1262618135 1170135965 /nfs/dbraw/zinc/13/59/65/1170135965.db2.gz NAYZNYGAOYQIHN-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN N#CCCN=c1nc[nH]n1CC1CC1 1262694006 1170137087 /nfs/dbraw/zinc/13/70/87/1170137087.db2.gz GCWMPSSQWRXVIK-UHFFFAOYSA-N 0 0 191.238 0.436 20 30 ACEDRN C#CCCNc1nc(C)cc(=O)[nH]1 1262683487 1170137288 /nfs/dbraw/zinc/13/72/88/1170137288.db2.gz KLNSDWYZCGJLGP-UHFFFAOYSA-N 0 0 177.207 0.926 20 30 ACEDRN CCn1[nH]cnc1=NCCCC#N 1262691276 1170137294 /nfs/dbraw/zinc/13/72/94/1170137294.db2.gz ZLKMXPAJTCTKLA-UHFFFAOYSA-N 0 0 179.227 0.436 20 30 ACEDRN CN(C)C1=NO[C@@]2(CC[C@@H](C#N)C2)N1 1262830506 1170137787 /nfs/dbraw/zinc/13/77/87/1170137787.db2.gz HXKRXIBTLADOKU-VXNVDRBHSA-N 0 0 194.238 0.459 20 30 ACEDRN C=CCCC[C@@H]([NH3+])C(=O)[N-]OCC 1263091960 1170138320 /nfs/dbraw/zinc/13/83/20/1170138320.db2.gz BEZFCSSHGKIFQZ-MRVPVSSYSA-N 0 0 186.255 0.738 20 30 ACEDRN C=CCCC[C@H]([NH3+])C(=O)[N-]OCC 1263091961 1170138508 /nfs/dbraw/zinc/13/85/08/1170138508.db2.gz BEZFCSSHGKIFQZ-QMMMGPOBSA-N 0 0 186.255 0.738 20 30 ACEDRN CN(C)C1=NO[C@]2(CC[C@@H](C#N)C2)N1 1262830503 1170138690 /nfs/dbraw/zinc/13/86/90/1170138690.db2.gz HXKRXIBTLADOKU-APPZFPTMSA-N 0 0 194.238 0.459 20 30 ACEDRN CN(C)C1=NO[C@@]2(CC[C@H](C#N)C2)N1 1262830505 1170138921 /nfs/dbraw/zinc/13/89/21/1170138921.db2.gz HXKRXIBTLADOKU-IONNQARKSA-N 0 0 194.238 0.459 20 30 ACEDRN C#CCNC(=O)NCCC(F)F 1263062396 1170139114 /nfs/dbraw/zinc/13/91/14/1170139114.db2.gz SHXJZRFGWHHFKA-UHFFFAOYSA-N 0 0 176.166 0.574 20 30 ACEDRN CN(C)C1=NO[C@]2(CC[C@H](C#N)C2)N1 1262830504 1170139194 /nfs/dbraw/zinc/13/91/94/1170139194.db2.gz HXKRXIBTLADOKU-CBAPKCEASA-N 0 0 194.238 0.459 20 30 ACEDRN C#CCOC(=O)[C@H]1CCC[C@@H]1OC 1263334584 1170142717 /nfs/dbraw/zinc/14/27/17/1170142717.db2.gz LZGZQAQHCLYKLF-IUCAKERBSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCC[C@H]1OC 1263334585 1170142751 /nfs/dbraw/zinc/14/27/51/1170142751.db2.gz LZGZQAQHCLYKLF-RKDXNWHRSA-N 0 0 182.219 0.978 20 30 ACEDRN C=CCC[C@@H]1CCCN1C(=O)C[NH3+] 1263277903 1170142906 /nfs/dbraw/zinc/14/29/06/1170142906.db2.gz VBPHAMIARIAHBW-SECBINFHSA-N 0 0 182.267 0.902 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCC[C@@H]1OC 1263334582 1170143309 /nfs/dbraw/zinc/14/33/09/1170143309.db2.gz LZGZQAQHCLYKLF-BDAKNGLRSA-N 0 0 182.219 0.978 20 30 ACEDRN C=CCC[C@H]1CCCN1C(=O)C[NH3+] 1263277904 1170143341 /nfs/dbraw/zinc/14/33/41/1170143341.db2.gz VBPHAMIARIAHBW-VIFPVBQESA-N 0 0 182.267 0.902 20 30 ACEDRN C#CCCCOC(=O)CCC(N)=O 1263343667 1170143484 /nfs/dbraw/zinc/14/34/84/1170143484.db2.gz GAQCCOAUOHDLJX-UHFFFAOYSA-N 0 0 183.207 0.209 20 30 ACEDRN C#CCOC(=O)[C@H]1CCC[C@H]1OC 1263334583 1170143491 /nfs/dbraw/zinc/14/34/91/1170143491.db2.gz LZGZQAQHCLYKLF-DTWKUNHWSA-N 0 0 182.219 0.978 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1C[C@H]1F 1263723470 1170147151 /nfs/dbraw/zinc/14/71/51/1170147151.db2.gz XTSZONLAMUXCGK-PHDIDXHHSA-N 0 0 156.160 0.326 20 30 ACEDRN C=C(CC)COC(=O)Cn1ncnn1 1263507273 1170145855 /nfs/dbraw/zinc/14/58/55/1170145855.db2.gz WOEHFNCGWJDTLR-UHFFFAOYSA-N 0 0 196.210 0.183 20 30 ACEDRN CC(C)(C#N)COC(=O)CCC(N)=O 1263446511 1170146043 /nfs/dbraw/zinc/14/60/43/1170146043.db2.gz WNZXVKAWRICHBH-UHFFFAOYSA-N 0 0 198.222 0.345 20 30 ACEDRN C=C(CC)C(=O)N(C)CCO 1263706781 1170146807 /nfs/dbraw/zinc/14/68/07/1170146807.db2.gz NLRMVRFUXKHXPH-UHFFFAOYSA-N 0 0 157.213 0.403 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)CO 1263706824 1170146905 /nfs/dbraw/zinc/14/69/05/1170146905.db2.gz OUCCCBJMFSZFHO-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1C[C@@H]1F 1263723471 1170146960 /nfs/dbraw/zinc/14/69/60/1170146960.db2.gz XTSZONLAMUXCGK-RITPCOANSA-N 0 0 156.160 0.326 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1C[C@H]1F 1263723469 1170147143 /nfs/dbraw/zinc/14/71/43/1170147143.db2.gz XTSZONLAMUXCGK-NTSWFWBYSA-N 0 0 156.160 0.326 20 30 ACEDRN C=C(CC)C(=O)N(C)CC(=O)NC 1263701397 1170147311 /nfs/dbraw/zinc/14/73/11/1170147311.db2.gz CFHCPWSVIAEWOK-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=C(CC)C(=O)N(CC(N)=O)C(C)C 1263700595 1170147327 /nfs/dbraw/zinc/14/73/27/1170147327.db2.gz BIEZEGDCNQPEPW-UHFFFAOYSA-N 0 0 198.266 0.675 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C(N)=O)C(C)C 1263964839 1170148700 /nfs/dbraw/zinc/14/87/00/1170148700.db2.gz BGOHNVOKWHVRBR-QMMMGPOBSA-N 0 0 198.266 0.579 20 30 ACEDRN C=C(CC)C(=O)NC1(CCO)CC1 1263833207 1170149015 /nfs/dbraw/zinc/14/90/15/1170149015.db2.gz SVWOMOJGDJUNFQ-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C#CC1(O)CN(C(=O)C(=C)CC)C1 1263966074 1170149346 /nfs/dbraw/zinc/14/93/46/1170149346.db2.gz XGWWOCJTYZABJB-UHFFFAOYSA-N 0 0 179.219 0.159 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CC)C(N)=O 1263835820 1170149638 /nfs/dbraw/zinc/14/96/38/1170149638.db2.gz GBBVZZNOUCNZNX-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN CC(C)C#CC(=O)N1CC([C@H](C)O)C1 1263883551 1170149718 /nfs/dbraw/zinc/14/97/18/1170149718.db2.gz NWUZZKGCZYAYKX-VIFPVBQESA-N 0 0 195.262 0.485 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)C(=O)NC 1263829954 1170149835 /nfs/dbraw/zinc/14/98/35/1170149835.db2.gz DSDXZZUAWZSZAF-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H]1CNC(=O)C1 1263841149 1170149843 /nfs/dbraw/zinc/14/98/43/1170149843.db2.gz CAWZHKUQBCCQQF-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(CC)C(=O)NC[C@H]1CNC(=O)C1 1263841148 1170150086 /nfs/dbraw/zinc/15/00/86/1170150086.db2.gz CAWZHKUQBCCQQF-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN Cc1cc(NC(=O)CO)ncc1C#N 1277609687 1170162808 /nfs/dbraw/zinc/16/28/08/1170162808.db2.gz FPYWUMNSGLCMKI-UHFFFAOYSA-N 0 0 191.190 0.193 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CC1(O)CCC1 1293560273 1170173159 /nfs/dbraw/zinc/17/31/59/1170173159.db2.gz MZKISBYYBDWIHD-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN Cc1nnc([C@H](C)NC(=O)CC#N)o1 1295066622 1170173222 /nfs/dbraw/zinc/17/32/22/1170173222.db2.gz WZSYVGSPECCNID-YFKPBYRVSA-N 0 0 194.194 0.469 20 30 ACEDRN Cc1nnc([C@@H](C)NC(=O)CC#N)o1 1295066613 1170173651 /nfs/dbraw/zinc/17/36/51/1170173651.db2.gz WZSYVGSPECCNID-RXMQYKEDSA-N 0 0 194.194 0.469 20 30 ACEDRN C[C@H](C#N)CNC(=O)CC1(O)CCC1 1293560272 1170173955 /nfs/dbraw/zinc/17/39/55/1170173955.db2.gz MZKISBYYBDWIHD-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](CC#N)NC(=O)CC1(O)CCC1 1293252740 1170174145 /nfs/dbraw/zinc/17/41/45/1170174145.db2.gz JBGVGSPFHAAFJM-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN N#CC1(C(=O)Nn2cnnc2)CCC1 1295646583 1170174214 /nfs/dbraw/zinc/17/42/14/1170174214.db2.gz GTKCRWQQLQZDJK-UHFFFAOYSA-N 0 0 191.194 0.042 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CC1(O)CCC1 1293252768 1170175033 /nfs/dbraw/zinc/17/50/33/1170175033.db2.gz JBGVGSPFHAAFJM-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN C[C@@H](CC(C)(C)O)NC(=O)[C@H](C)C#N 1298058538 1170176027 /nfs/dbraw/zinc/17/60/27/1170176027.db2.gz MGWGMTZQOHIMQF-SFYZADRCSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@@H](CC(C)(C)O)NC(=O)[C@@H](C)C#N 1298058539 1170176146 /nfs/dbraw/zinc/17/61/46/1170176146.db2.gz MGWGMTZQOHIMQF-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@H](CC(C)(C)O)NC(=O)[C@H](C)C#N 1298058530 1170176499 /nfs/dbraw/zinc/17/64/99/1170176499.db2.gz MGWGMTZQOHIMQF-HTQZYQBOSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)CC(C)(C)O 1298058537 1170176566 /nfs/dbraw/zinc/17/65/66/1170176566.db2.gz MGWGMTZQOHIMQF-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN COCC#CC(=O)N1CCC[C@H](C)C1 1297109276 1170176581 /nfs/dbraw/zinc/17/65/81/1170176581.db2.gz OZBFPCUITMFQSD-JTQLQIEISA-N 0 0 195.262 0.895 20 30 ACEDRN N#CCC(=O)Nc1ccnc(CO)c1 1301839251 1170179477 /nfs/dbraw/zinc/17/94/77/1170179477.db2.gz ZNUUAXRZVFDXJY-UHFFFAOYSA-N 0 0 191.190 0.426 20 30 ACEDRN Cc1ccnc(Cn2cc(C#N)nn2)c1 1307350015 1170180178 /nfs/dbraw/zinc/18/01/78/1170180178.db2.gz PBIWZCOJTXRCNM-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN C=C(Cl)Cn1cc(C(N)=O)nn1 1307322471 1170180435 /nfs/dbraw/zinc/18/04/35/1170180435.db2.gz NTVCEIQZLSXVFY-UHFFFAOYSA-N 0 0 186.602 0.130 20 30 ACEDRN N#CC[C@@H](O)CSc1cnccn1 1307305074 1170180477 /nfs/dbraw/zinc/18/04/77/1170180477.db2.gz FXPVJPQSJHCHCE-SSDOTTSWSA-N 0 0 195.247 0.843 20 30 ACEDRN N#Cc1cn(Cc2cnsn2)nn1 1307351020 1170180719 /nfs/dbraw/zinc/18/07/19/1170180719.db2.gz YMGHDCFLHLEZMM-UHFFFAOYSA-N 0 0 192.207 0.050 20 30 ACEDRN CN(Cc1cn[nH]n1)CC(C)(C)C#N 1307795275 1170186779 /nfs/dbraw/zinc/18/67/79/1170186779.db2.gz VSWAAJIWXPDWTR-UHFFFAOYSA-N 0 0 193.254 0.786 20 30 ACEDRN N#CC1(CNC(=O)NCCF)CCC1 1312885319 1170191948 /nfs/dbraw/zinc/19/19/48/1170191948.db2.gz WSFSRBLRQDATJT-UHFFFAOYSA-N 0 0 199.229 0.949 20 30 ACEDRN Cc1ncncc1C(=O)O[C@H](C)C#N 1317947250 1170194203 /nfs/dbraw/zinc/19/42/03/1170194203.db2.gz SWUUEVBKRFXPSV-ZCFIWIBFSA-N 0 0 191.190 0.854 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cc[n+]([O-])cc1 1317690616 1170194340 /nfs/dbraw/zinc/19/43/40/1170194340.db2.gz PYLUGSOIIMSTAS-ZETCQYMHSA-N 0 0 192.174 0.389 20 30 ACEDRN C#CCOC(=O)c1ccnc(OC)c1 1317969640 1170194356 /nfs/dbraw/zinc/19/43/56/1170194356.db2.gz RQVZDCZWLQAJSK-UHFFFAOYSA-N 0 0 191.186 0.880 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1cocn1 1318274023 1170194454 /nfs/dbraw/zinc/19/44/54/1170194454.db2.gz VVDHZAVRCMOBGT-SSDOTTSWSA-N 0 0 193.206 0.906 20 30 ACEDRN CC(=Nn1cnnc1)c1ccccn1 1317749189 1170194470 /nfs/dbraw/zinc/19/44/70/1170194470.db2.gz OOIMTQXYJAOSIK-UHFFFAOYSA-N 0 0 187.206 0.945 20 30 ACEDRN C=CCCC(=O)NCc1nncn1C 1318323351 1170194723 /nfs/dbraw/zinc/19/47/23/1170194723.db2.gz FWVNYOMLIHVVMA-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN C=CCCC(=O)NCc1nnc(C)o1 1318324382 1170195368 /nfs/dbraw/zinc/19/53/68/1170195368.db2.gz SHJQBPJGDJDINA-UHFFFAOYSA-N 0 0 195.222 0.960 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1cocn1 1318274027 1170195375 /nfs/dbraw/zinc/19/53/75/1170195375.db2.gz VVDHZAVRCMOBGT-ZETCQYMHSA-N 0 0 193.206 0.906 20 30 ACEDRN Cc1n[nH]c(C)c1C=Nn1cnnc1 1317851159 1170195392 /nfs/dbraw/zinc/19/53/92/1170195392.db2.gz NXEIGVMEMNWVMY-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN C#CCNC(=O)c1ccnc(OC)c1 1318290039 1170195470 /nfs/dbraw/zinc/19/54/70/1170195470.db2.gz KSDLZUXPCITNIM-UHFFFAOYSA-N 0 0 190.202 0.453 20 30 ACEDRN N#CCN(CC#N)C(=O)c1cocn1 1318343761 1170195536 /nfs/dbraw/zinc/19/55/36/1170195536.db2.gz PFACJDZPCWFKIG-UHFFFAOYSA-N 0 0 190.162 0.164 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cc[n+]([O-])cc1 1317690614 1170195612 /nfs/dbraw/zinc/19/56/12/1170195612.db2.gz PYLUGSOIIMSTAS-SSDOTTSWSA-N 0 0 192.174 0.389 20 30 ACEDRN Cc1nn(CC#N)c(=O)c(C#N)c1C 1318458631 1170195864 /nfs/dbraw/zinc/19/58/64/1170195864.db2.gz HMYPQFBHHGSFRB-UHFFFAOYSA-N 0 0 188.190 0.255 20 30 ACEDRN C1CC(CNN=C2CCOC2)CCO1 1318551781 1170196236 /nfs/dbraw/zinc/19/62/36/1170196236.db2.gz HPRZXNFRZSLKDQ-UHFFFAOYSA-N 0 0 198.266 0.779 20 30 ACEDRN Cc1ncccc1C=Nn1cnnc1 1318255086 1170196319 /nfs/dbraw/zinc/19/63/19/1170196319.db2.gz URMNVUMQPMKOHN-UHFFFAOYSA-N 0 0 187.206 0.864 20 30 ACEDRN CC(=Nn1cnnc1)c1cnn(C)c1 1318085188 1170196475 /nfs/dbraw/zinc/19/64/75/1170196475.db2.gz LVDXHNAJEUUROD-UHFFFAOYSA-N 0 0 190.210 0.284 20 30 ACEDRN Cc1ncncc1C(=O)O[C@@H](C)C#N 1317947233 1170196531 /nfs/dbraw/zinc/19/65/31/1170196531.db2.gz SWUUEVBKRFXPSV-LURJTMIESA-N 0 0 191.190 0.854 20 30 ACEDRN C[C@H](C#N)OC(=O)C[C@@H]1COC(=O)C1 1319230621 1170196919 /nfs/dbraw/zinc/19/69/19/1170196919.db2.gz QSEOLMVXBXCSOA-RNFRBKRXSA-N 0 0 197.190 0.395 20 30 ACEDRN N#CCN1CCC2(CC1)CNC(=O)C2 1319126506 1170198257 /nfs/dbraw/zinc/19/82/57/1170198257.db2.gz DMFUUCDGMXZPTO-UHFFFAOYSA-N 0 0 193.250 0.112 20 30 ACEDRN C[C@H](C#N)OC(=O)C[C@H]1COC(=O)C1 1319230623 1170198755 /nfs/dbraw/zinc/19/87/55/1170198755.db2.gz QSEOLMVXBXCSOA-RQJHMYQMSA-N 0 0 197.190 0.395 20 30 ACEDRN CN(CC#N)Cc1cc(=O)c(O)co1 1318728263 1170199345 /nfs/dbraw/zinc/19/93/45/1170199345.db2.gz HVEYSPKOEQZMEN-UHFFFAOYSA-N 0 0 194.190 0.301 20 30 ACEDRN C[C@@H](C#N)OC(=O)C[C@@H]1COC(=O)C1 1319230619 1170199462 /nfs/dbraw/zinc/19/94/62/1170199462.db2.gz QSEOLMVXBXCSOA-NKWVEPMBSA-N 0 0 197.190 0.395 20 30 ACEDRN CN(CC#N)C(=O)c1ccc(C=O)[nH]1 1319091394 1170199564 /nfs/dbraw/zinc/19/95/64/1170199564.db2.gz XLJUPZDPIHBLKU-UHFFFAOYSA-N 0 0 191.190 0.423 20 30 ACEDRN C[C@@H](C#N)OC(=O)C[C@H]1COC(=O)C1 1319230598 1170199740 /nfs/dbraw/zinc/19/97/40/1170199740.db2.gz QSEOLMVXBXCSOA-BQBZGAKWSA-N 0 0 197.190 0.395 20 30 ACEDRN COCCOCC(C)=Nn1cnnc1 1319047873 1170199836 /nfs/dbraw/zinc/19/98/36/1170199836.db2.gz SNYCCLYPYSLOIH-UHFFFAOYSA-N 0 0 198.226 0.165 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1C=C[C@H](CO)C1 1319789360 1170200319 /nfs/dbraw/zinc/20/03/19/1170200319.db2.gz UEDDCHFPCWHMJH-XHNCKOQMSA-N 0 0 194.234 0.199 20 30 ACEDRN CC(C)C(C#N)=CNN1CN=NC1=O 1319734861 1170200456 /nfs/dbraw/zinc/20/04/56/1170200456.db2.gz GEEMNKSMYFPUJO-SSDOTTSWSA-N 0 0 193.210 0.613 20 30 ACEDRN CC#CCNC(=O)NC[C@H]1CCOC1 1319582480 1170200834 /nfs/dbraw/zinc/20/08/34/1170200834.db2.gz HPGQQDFPRULGHM-SECBINFHSA-N 0 0 196.250 0.345 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1C=C[C@H](CO)C1 1319789359 1170200839 /nfs/dbraw/zinc/20/08/39/1170200839.db2.gz UEDDCHFPCWHMJH-HRDYMLBCSA-N 0 0 194.234 0.199 20 30 ACEDRN N#CCN(C(=O)c1cnco1)C1CC1 1319524659 1170200882 /nfs/dbraw/zinc/20/08/82/1170200882.db2.gz KYRPMPVNVVSUIA-UHFFFAOYSA-N 0 0 191.190 0.803 20 30 ACEDRN CC#CCNC(=O)NC[C@@H]1CCOC1 1319582481 1170200990 /nfs/dbraw/zinc/20/09/90/1170200990.db2.gz HPGQQDFPRULGHM-VIFPVBQESA-N 0 0 196.250 0.345 20 30 ACEDRN C#CCOCCC(=O)NOCC(C)C 1319598705 1170201011 /nfs/dbraw/zinc/20/10/11/1170201011.db2.gz AXNDWWLINWIKDF-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C=C[C@H](C)NC(=O)CO[C@H]1CCOC1 1319573703 1170201057 /nfs/dbraw/zinc/20/10/57/1170201057.db2.gz SMYUBDPGEPMXCR-IUCAKERBSA-N 0 0 199.250 0.483 20 30 ACEDRN C#CCNC(=O)[C@@H](C)n1cccc1 1319398121 1170201246 /nfs/dbraw/zinc/20/12/46/1170201246.db2.gz YZQXSIFYEXBKNK-SECBINFHSA-N 0 0 176.219 0.799 20 30 ACEDRN CC(C)C(C#N)=CNN1CN=NC1=O 1319734862 1170201253 /nfs/dbraw/zinc/20/12/53/1170201253.db2.gz GEEMNKSMYFPUJO-ZETCQYMHSA-N 0 0 193.210 0.613 20 30 ACEDRN C#CCNC(=O)[C@H](C)n1cccc1 1319398132 1170201311 /nfs/dbraw/zinc/20/13/11/1170201311.db2.gz YZQXSIFYEXBKNK-VIFPVBQESA-N 0 0 176.219 0.799 20 30 ACEDRN C#CCOCCN(C)Cc1ccno1 1319657535 1170201421 /nfs/dbraw/zinc/20/14/21/1170201421.db2.gz WVNJQGPXIPZTEL-UHFFFAOYSA-N 0 0 194.234 0.756 20 30 ACEDRN C=C[C@@H](C)NC(=O)CO[C@H]1CCOC1 1319573701 1170201936 /nfs/dbraw/zinc/20/19/36/1170201936.db2.gz SMYUBDPGEPMXCR-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@H](C)NC(=O)CO[C@@H]1CCOC1 1319573702 1170202135 /nfs/dbraw/zinc/20/21/35/1170202135.db2.gz SMYUBDPGEPMXCR-DTWKUNHWSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H](C)NC(=O)CO[C@@H]1CCOC1 1319573705 1170202735 /nfs/dbraw/zinc/20/27/35/1170202735.db2.gz SMYUBDPGEPMXCR-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C#CCNC(=O)N(CC#C)CC1CC1 1319450390 1170202873 /nfs/dbraw/zinc/20/28/73/1170202873.db2.gz GEQWKOTTYHXSKM-UHFFFAOYSA-N 0 0 190.246 0.674 20 30 ACEDRN C=CCCC(=O)NC1(C(=O)OC)CC1 1319637502 1170202988 /nfs/dbraw/zinc/20/29/88/1170202988.db2.gz ALSSOQGYBPXWEX-UHFFFAOYSA-N 0 0 197.234 0.774 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1=CCOCC1 1320324290 1170204146 /nfs/dbraw/zinc/20/41/46/1170204146.db2.gz TYVFULKGRLEOMO-QMMMGPOBSA-N 0 0 194.234 0.751 20 30 ACEDRN C#CCN(CC(=O)NCC)CC1CC1 1320134849 1170204164 /nfs/dbraw/zinc/20/41/64/1170204164.db2.gz IIAMOZDNTGTVIZ-UHFFFAOYSA-N 0 0 194.278 0.468 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)NC1CC1 1319799293 1170204254 /nfs/dbraw/zinc/20/42/54/1170204254.db2.gz TWROKYPDCXHIAX-QMMMGPOBSA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCNC(=O)c1cc(CC)n(C)n1 1319971652 1170204399 /nfs/dbraw/zinc/20/43/99/1170204399.db2.gz ALDNYDSVIILBSH-UHFFFAOYSA-N 0 0 193.250 0.898 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1=CCOCC1 1320324289 1170204484 /nfs/dbraw/zinc/20/44/84/1170204484.db2.gz TYVFULKGRLEOMO-MRVPVSSYSA-N 0 0 194.234 0.751 20 30 ACEDRN CCc1nnc(NC(=O)[C@H](C)C#N)[nH]1 1319887358 1170204722 /nfs/dbraw/zinc/20/47/22/1170204722.db2.gz FWZOIUHXPGESSG-RXMQYKEDSA-N 0 0 193.210 0.465 20 30 ACEDRN C#CCOC(=O)c1cc(CC)n(C)n1 1320240145 1170204850 /nfs/dbraw/zinc/20/48/50/1170204850.db2.gz VIABHSYCCIVKTI-UHFFFAOYSA-N 0 0 192.218 0.773 20 30 ACEDRN CCn1ccnc1C=Nn1cnnc1 1320194117 1170205397 /nfs/dbraw/zinc/20/53/97/1170205397.db2.gz VUCUJSAPQRUKFR-UHFFFAOYSA-N 0 0 190.210 0.377 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)NC1CC1 1319799291 1170205833 /nfs/dbraw/zinc/20/58/33/1170205833.db2.gz TWROKYPDCXHIAX-MRVPVSSYSA-N 0 0 198.266 0.633 20 30 ACEDRN CN(CCO)C(=O)NCCCCC#N 1319911579 1170205802 /nfs/dbraw/zinc/20/58/02/1170205802.db2.gz MXNHNUBLJCKWRG-UHFFFAOYSA-N 0 0 199.254 0.314 20 30 ACEDRN CCc1nnc(NC(=O)[C@@H](C)C#N)[nH]1 1319887359 1170205864 /nfs/dbraw/zinc/20/58/64/1170205864.db2.gz FWZOIUHXPGESSG-YFKPBYRVSA-N 0 0 193.210 0.465 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C1(O)CCC1 1320392898 1170207303 /nfs/dbraw/zinc/20/73/03/1170207303.db2.gz CIMSMKVRBMEOIJ-QMMMGPOBSA-N 0 0 199.250 0.219 20 30 ACEDRN CC(C)(C#N)C(=O)NN1CCCC1=O 1319952687 1170206134 /nfs/dbraw/zinc/20/61/34/1170206134.db2.gz QSFPYSMRSZGJJI-UHFFFAOYSA-N 0 0 195.222 0.190 20 30 ACEDRN C#CCOCCNC(=O)NC1(C)CC1 1320078486 1170206391 /nfs/dbraw/zinc/20/63/91/1170206391.db2.gz KHNNOGYYPXRXKP-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN N#CCC(=O)Nc1cnn(CC#N)c1 1320499496 1170206695 /nfs/dbraw/zinc/20/66/95/1170206695.db2.gz GZPWLBPOLVNCPW-UHFFFAOYSA-N 0 0 189.178 0.259 20 30 ACEDRN Cc1ccc(C=Nn2cnnc2)cn1 1320370188 1170206877 /nfs/dbraw/zinc/20/68/77/1170206877.db2.gz YLURHPONSATVNO-UHFFFAOYSA-N 0 0 187.206 0.864 20 30 ACEDRN C=CCN(C)C(=O)c1cccc[n+]1[O-] 1320481168 1170206933 /nfs/dbraw/zinc/20/69/33/1170206933.db2.gz OUGJAJQZARYRMZ-UHFFFAOYSA-N 0 0 192.218 0.578 20 30 ACEDRN C=C[C@H](COC)NC(=O)C1(C)COC1 1320442304 1170206986 /nfs/dbraw/zinc/20/69/86/1170206986.db2.gz MZAKHNHOCZIYFU-MRVPVSSYSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@H](COC)NC(=O)C1(O)CCC1 1320392897 1170207143 /nfs/dbraw/zinc/20/71/43/1170207143.db2.gz CIMSMKVRBMEOIJ-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1coc(CC)n1 1320409303 1170207190 /nfs/dbraw/zinc/20/71/90/1170207190.db2.gz CCZAWZUPLMBHEO-SSDOTTSWSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cncnc1C 1320695098 1170207202 /nfs/dbraw/zinc/20/72/02/1170207202.db2.gz FBWRONUEZLWSMH-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN C=C(C)CNC(=O)C[C@H]1COC(=O)C1 1320481381 1170207281 /nfs/dbraw/zinc/20/72/81/1170207281.db2.gz RKMLIDJLDITSBX-MRVPVSSYSA-N 0 0 197.234 0.632 20 30 ACEDRN C=C[C@H](COC)NC(=O)N1CCCC1 1320425848 1170207441 /nfs/dbraw/zinc/20/74/41/1170207441.db2.gz DCRWNMKFUOIERQ-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C=C(C)CNC(=O)NC[C@@H]1CCOC1 1321469429 1170212777 /nfs/dbraw/zinc/21/27/77/1170212777.db2.gz CKNSWVPNBSWWHG-VIFPVBQESA-N 0 0 198.266 0.898 20 30 ACEDRN N#CCC(=O)NC[C@@H](O)c1ccco1 1320379896 1170207635 /nfs/dbraw/zinc/20/76/35/1170207635.db2.gz FKUYAIBILMJXHE-SSDOTTSWSA-N 0 0 194.190 0.343 20 30 ACEDRN Cc1nc([C@@H](C)NC(=O)CC#N)no1 1320380936 1170207827 /nfs/dbraw/zinc/20/78/27/1170207827.db2.gz JCEWPYTWUYWLEP-RXMQYKEDSA-N 0 0 194.194 0.469 20 30 ACEDRN Cc1nnc(NC(=O)[C@H](C)C#N)n1C 1320360572 1170207861 /nfs/dbraw/zinc/20/78/61/1170207861.db2.gz AZSQYCGDRUMHKR-RXMQYKEDSA-N 0 0 193.210 0.222 20 30 ACEDRN C#CCCCC(=O)NC[C@@H]1CCOC1 1320740902 1170208090 /nfs/dbraw/zinc/20/80/90/1170208090.db2.gz GXHSXGUQGKKTRT-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCN(C)C(=O)c1cccc[n+]1[O-] 1320723778 1170208097 /nfs/dbraw/zinc/20/80/97/1170208097.db2.gz VKKVBHJXSFBXSU-UHFFFAOYSA-N 0 0 190.202 0.025 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1cnc[nH]1 1320607945 1170208166 /nfs/dbraw/zinc/20/81/66/1170208166.db2.gz QWIRPQSVVMMWIG-SSDOTTSWSA-N 0 0 195.222 0.341 20 30 ACEDRN Cc1n[nH]nc1C(=O)N(C)CCC#N 1320689867 1170208192 /nfs/dbraw/zinc/20/81/92/1170208192.db2.gz NNKPJESQWYWMOT-UHFFFAOYSA-N 0 0 193.210 0.099 20 30 ACEDRN Cc1nc([C@H](C)NC(=O)CC#N)no1 1320380937 1170208208 /nfs/dbraw/zinc/20/82/08/1170208208.db2.gz JCEWPYTWUYWLEP-YFKPBYRVSA-N 0 0 194.194 0.469 20 30 ACEDRN Cc1nn(C)c(NC(=O)CC#N)c1C 1320682246 1170208244 /nfs/dbraw/zinc/20/82/44/1170208244.db2.gz OIRUMXVBBKXGQL-UHFFFAOYSA-N 0 0 192.222 0.889 20 30 ACEDRN Cn1ccc(N=NCc2cc[nH]n2)n1 1320696340 1170208304 /nfs/dbraw/zinc/20/83/04/1170208304.db2.gz OIQZCOOCHAUUEU-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN N#CCC(=O)NC[C@H](O)c1ccco1 1320379897 1170208356 /nfs/dbraw/zinc/20/83/56/1170208356.db2.gz FKUYAIBILMJXHE-ZETCQYMHSA-N 0 0 194.190 0.343 20 30 ACEDRN C#CCCCC(=O)NC[C@H]1CCOC1 1320740934 1170208568 /nfs/dbraw/zinc/20/85/68/1170208568.db2.gz GXHSXGUQGKKTRT-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1cnc[nH]1 1320607946 1170208584 /nfs/dbraw/zinc/20/85/84/1170208584.db2.gz QWIRPQSVVMMWIG-ZETCQYMHSA-N 0 0 195.222 0.341 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C1(C)COC1 1320442305 1170208587 /nfs/dbraw/zinc/20/85/87/1170208587.db2.gz MZAKHNHOCZIYFU-QMMMGPOBSA-N 0 0 199.250 0.340 20 30 ACEDRN C#C[C@H](C)NC(=O)c1coc(CC)n1 1320409304 1170208648 /nfs/dbraw/zinc/20/86/48/1170208648.db2.gz CCZAWZUPLMBHEO-ZETCQYMHSA-N 0 0 192.218 0.989 20 30 ACEDRN C=C(C)CNC(=O)C[C@@H]1COC(=O)C1 1320481382 1170208698 /nfs/dbraw/zinc/20/86/98/1170208698.db2.gz RKMLIDJLDITSBX-QMMMGPOBSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCNC(=O)CCCCC(=O)NC 1320503648 1170208729 /nfs/dbraw/zinc/20/87/29/1170208729.db2.gz FSKOXFDWSMMAKQ-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C=CCN(C)C(=O)NC[C@H]1CCOC1 1320753097 1170208816 /nfs/dbraw/zinc/20/88/16/1170208816.db2.gz UZDQVOHTMGGGKV-SECBINFHSA-N 0 0 198.266 0.850 20 30 ACEDRN N#CCC1(O)CN(C(=O)C2CCC2)C1 1320483405 1170208913 /nfs/dbraw/zinc/20/89/13/1170208913.db2.gz HMUPBTDIEXHVQL-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cncnc1C 1320695064 1170208976 /nfs/dbraw/zinc/20/89/76/1170208976.db2.gz FBWRONUEZLWSMH-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN Cc1cc(CNC(=O)CC#N)ncn1 1320678506 1170208991 /nfs/dbraw/zinc/20/89/91/1170208991.db2.gz BWVZVDHPHITQNT-UHFFFAOYSA-N 0 0 190.206 0.315 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N1CCCC1 1320425849 1170209187 /nfs/dbraw/zinc/20/91/87/1170209187.db2.gz DCRWNMKFUOIERQ-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN CCN(CC#N)CCOC(=O)N(C)C 1320491290 1170209195 /nfs/dbraw/zinc/20/91/95/1170209195.db2.gz UXSNYJRQXCPSRP-UHFFFAOYSA-N 0 0 199.254 0.530 20 30 ACEDRN Cc1nnc(NC(=O)[C@@H](C)C#N)n1C 1320360573 1170209326 /nfs/dbraw/zinc/20/93/26/1170209326.db2.gz AZSQYCGDRUMHKR-YFKPBYRVSA-N 0 0 193.210 0.222 20 30 ACEDRN CN(CC#N)Cc1ncnn1CCF 1321178902 1170209655 /nfs/dbraw/zinc/20/96/55/1170209655.db2.gz QUMNYZLMLIGSKY-UHFFFAOYSA-N 0 0 197.217 0.203 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C=C)COC 1321091666 1170209665 /nfs/dbraw/zinc/20/96/65/1170209665.db2.gz VBQWODCNFRXLIL-DTWKUNHWSA-N 0 0 196.250 0.508 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H](C)n1ccnc1 1320904084 1170209688 /nfs/dbraw/zinc/20/96/88/1170209688.db2.gz DSIUIPOGOZCSAW-YUMQZZPRSA-N 0 0 192.222 0.472 20 30 ACEDRN C=CCN(C)C(=O)NC[C@@H]1CCOC1 1320753098 1170209801 /nfs/dbraw/zinc/20/98/01/1170209801.db2.gz UZDQVOHTMGGGKV-VIFPVBQESA-N 0 0 198.266 0.850 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C=C)COC 1321091667 1170210005 /nfs/dbraw/zinc/21/00/05/1170210005.db2.gz VBQWODCNFRXLIL-IUCAKERBSA-N 0 0 196.250 0.508 20 30 ACEDRN N#CCCCNC(=O)C1=CCOCC1 1321208343 1170210077 /nfs/dbraw/zinc/21/00/77/1170210077.db2.gz XYQJSVDGHDWWLM-UHFFFAOYSA-N 0 0 194.234 0.753 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1nncn1C 1320784790 1170210154 /nfs/dbraw/zinc/21/01/54/1170210154.db2.gz APJUPVKECXTPJG-ZETCQYMHSA-N 0 0 192.222 0.016 20 30 ACEDRN N#CCCNC(=O)NCc1ccon1 1320944401 1170210162 /nfs/dbraw/zinc/21/01/62/1170210162.db2.gz WCLPDQGSPZOLPR-UHFFFAOYSA-N 0 0 194.194 0.387 20 30 ACEDRN C/C=C(\C)C(=O)N1CC(O)(CC#N)C1 1321051696 1170210309 /nfs/dbraw/zinc/21/03/09/1170210309.db2.gz NSYXQHQZAPJRKE-FPYGCLRLSA-N 0 0 194.234 0.440 20 30 ACEDRN N#Cc1cccc(C#N)c1N1CC(O)C1 1320813969 1170210246 /nfs/dbraw/zinc/21/02/46/1170210246.db2.gz ZLCGJWNADBBCDE-UHFFFAOYSA-N 0 0 199.213 0.611 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC1CC(O)C1 1320786498 1170210771 /nfs/dbraw/zinc/21/07/71/1170210771.db2.gz GGHFCCAGFJIJCA-AFPNSQJFSA-N 0 0 196.250 0.423 20 30 ACEDRN C=C[C@@H](COC)N1C(=O)N[C@@H](C)C1=O 1320894863 1170211125 /nfs/dbraw/zinc/21/11/25/1170211125.db2.gz QDNSUGORCNFAKD-BQBZGAKWSA-N 0 0 198.222 0.128 20 30 ACEDRN C=CCCC(=O)N1CC(CC(N)=O)C1 1321101293 1170211190 /nfs/dbraw/zinc/21/11/90/1170211190.db2.gz RLBQGLMPFPFODC-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C[C@H](COC)N1C(=O)N[C@@H](C)C1=O 1320894866 1170211279 /nfs/dbraw/zinc/21/12/79/1170211279.db2.gz QDNSUGORCNFAKD-NKWVEPMBSA-N 0 0 198.222 0.128 20 30 ACEDRN C=C(CO)C(=O)NCc1ccccn1 1321038103 1170211318 /nfs/dbraw/zinc/21/13/18/1170211318.db2.gz YKGORTZXBVCDTO-UHFFFAOYSA-N 0 0 192.218 0.246 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C=C)COC 1321091665 1170211737 /nfs/dbraw/zinc/21/17/37/1170211737.db2.gz VBQWODCNFRXLIL-BDAKNGLRSA-N 0 0 196.250 0.508 20 30 ACEDRN C#CCCCC(=O)NN1CCCC1=O 1320890113 1170211844 /nfs/dbraw/zinc/21/18/44/1170211844.db2.gz NXXSMZVUHZBICA-UHFFFAOYSA-N 0 0 194.234 0.444 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C=C)COC 1321091668 1170211970 /nfs/dbraw/zinc/21/19/70/1170211970.db2.gz VBQWODCNFRXLIL-RKDXNWHRSA-N 0 0 196.250 0.508 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC1CC(O)C1 1320786499 1170212027 /nfs/dbraw/zinc/21/20/27/1170212027.db2.gz GGHFCCAGFJIJCA-UEJVZZJDSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1CCC(O)CC1 1321060810 1170212048 /nfs/dbraw/zinc/21/20/48/1170212048.db2.gz KXBKIVSYPVCLLO-UEJVZZJDSA-N 0 0 196.250 0.566 20 30 ACEDRN Cc1nc[nH]c1CC(=O)N(C)CC#N 1321171516 1170212052 /nfs/dbraw/zinc/21/20/52/1170212052.db2.gz ZLSPUSMEIJTBQY-UHFFFAOYSA-N 0 0 192.222 0.243 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1nncn1C 1320784789 1170212406 /nfs/dbraw/zinc/21/24/06/1170212406.db2.gz APJUPVKECXTPJG-SSDOTTSWSA-N 0 0 192.222 0.016 20 30 ACEDRN C/C=C(/C)C(=O)N1CC(O)(CC#N)C1 1321051682 1170212419 /nfs/dbraw/zinc/21/24/19/1170212419.db2.gz NSYXQHQZAPJRKE-BAQGIRSFSA-N 0 0 194.234 0.440 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H](C)n1ccnc1 1320904082 1170212466 /nfs/dbraw/zinc/21/24/66/1170212466.db2.gz DSIUIPOGOZCSAW-JGVFFNPUSA-N 0 0 192.222 0.472 20 30 ACEDRN C=C[C@H](COC)NC(=O)CCC(C)=O 1321369822 1170212915 /nfs/dbraw/zinc/21/29/15/1170212915.db2.gz ACVHCFJXTCCUIH-SECBINFHSA-N 0 0 199.250 0.673 20 30 ACEDRN C=C(C)CNC(=O)CO[C@H]1CCOC1 1321496184 1170212986 /nfs/dbraw/zinc/21/29/86/1170212986.db2.gz ZRUHMWGQQOEELP-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN N#CCCNC(=O)N1CCC(O)CC1 1321356386 1170213161 /nfs/dbraw/zinc/21/31/61/1170213161.db2.gz FGYWIMWUWVAKLF-UHFFFAOYSA-N 0 0 197.238 0.066 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@@H]1CCCO1 1321240888 1170213177 /nfs/dbraw/zinc/21/31/77/1170213177.db2.gz KIUWWUFXZXUPJF-IUCAKERBSA-N 0 0 199.250 0.483 20 30 ACEDRN CC(C)c1noc(CCC(=O)NO)n1 1321591872 1170213195 /nfs/dbraw/zinc/21/31/95/1170213195.db2.gz WJDDWJBNEDVPBX-UHFFFAOYSA-N 0 0 199.210 0.631 20 30 ACEDRN N#CC1(NC(=O)C2=CCOCC2)CC1 1321508506 1170213221 /nfs/dbraw/zinc/21/32/21/1170213221.db2.gz XAYQQCHAVMVLMP-UHFFFAOYSA-N 0 0 192.218 0.505 20 30 ACEDRN CC#CC(=O)NCc1cccc(=O)[nH]1 1321410043 1170213412 /nfs/dbraw/zinc/21/34/12/1170213412.db2.gz GKARQOQJUUWFCL-UHFFFAOYSA-N 0 0 190.202 0.427 20 30 ACEDRN CC#CC(=O)N1CC[C@@](O)(C2CC2)C1 1321231899 1170213498 /nfs/dbraw/zinc/21/34/98/1170213498.db2.gz OJPLUGUPSPQECH-NSHDSACASA-N 0 0 193.246 0.383 20 30 ACEDRN Cc1nc(C(=O)N(C)CCC#N)co1 1321455305 1170213559 /nfs/dbraw/zinc/21/35/59/1170213559.db2.gz YAQWAOQNBAAQAT-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)n1ccnc1 1321419951 1170213597 /nfs/dbraw/zinc/21/35/97/1170213597.db2.gz LRAYMJXRMRBIDZ-IUCAKERBSA-N 0 0 191.234 0.582 20 30 ACEDRN CCn1cc(CC(=O)NCC#N)cn1 1321543946 1170213782 /nfs/dbraw/zinc/21/37/82/1170213782.db2.gz HAFDLXGAMWLRIE-UHFFFAOYSA-N 0 0 192.222 0.085 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H]1CCCO1 1321240887 1170213902 /nfs/dbraw/zinc/21/39/02/1170213902.db2.gz KIUWWUFXZXUPJF-DTWKUNHWSA-N 0 0 199.250 0.483 20 30 ACEDRN CC(=Nn1cnnc1)c1coc(C)n1 1321599554 1170213941 /nfs/dbraw/zinc/21/39/41/1170213941.db2.gz YBNSTCHYKFPVIA-UHFFFAOYSA-N 0 0 191.194 0.847 20 30 ACEDRN C=C[C@H](COC)NC(=O)N(C)C1CC1 1321256220 1170213995 /nfs/dbraw/zinc/21/39/95/1170213995.db2.gz GKRIRKCUGFALKP-MRVPVSSYSA-N 0 0 198.266 0.991 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N(C)C1CC1 1321256221 1170214004 /nfs/dbraw/zinc/21/40/04/1170214004.db2.gz GKRIRKCUGFALKP-QMMMGPOBSA-N 0 0 198.266 0.991 20 30 ACEDRN CC#CC(=O)NCCC1CCOCC1 1321412502 1170214304 /nfs/dbraw/zinc/21/43/04/1170214304.db2.gz YRWXODQBIPJZFY-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCN1CCCN(C(=O)OC)CC1 1321368846 1170214381 /nfs/dbraw/zinc/21/43/81/1170214381.db2.gz PMQXMDFBRZBJRU-UHFFFAOYSA-N 0 0 196.250 0.394 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1CCCO1 1321240889 1170214441 /nfs/dbraw/zinc/21/44/41/1170214441.db2.gz KIUWWUFXZXUPJF-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H](COC)NC(=O)CCC(C)=O 1321369832 1170214555 /nfs/dbraw/zinc/21/45/55/1170214555.db2.gz ACVHCFJXTCCUIH-VIFPVBQESA-N 0 0 199.250 0.673 20 30 ACEDRN CC#CC(=O)NCCc1cncn1C 1321230956 1170214590 /nfs/dbraw/zinc/21/45/90/1170214590.db2.gz HKBSDZIQTPROTM-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN Cc1nnc(CN(C)C[C@@H](C)C#N)o1 1321395187 1170214724 /nfs/dbraw/zinc/21/47/24/1170214724.db2.gz RFNXMZGRPCTMLR-ZETCQYMHSA-N 0 0 194.238 0.970 20 30 ACEDRN C=C(C)CNC(=O)CO[C@@H]1CCOC1 1321496183 1170214732 /nfs/dbraw/zinc/21/47/32/1170214732.db2.gz ZRUHMWGQQOEELP-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCN(C)C(=O)CCc1nnc[nH]1 1321494652 1170214682 /nfs/dbraw/zinc/21/46/82/1170214682.db2.gz DJNRXDKFOBAAFF-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN CC#CC(=O)N1CC[C@](O)(C2CC2)C1 1321231898 1170214838 /nfs/dbraw/zinc/21/48/38/1170214838.db2.gz OJPLUGUPSPQECH-LLVKDONJSA-N 0 0 193.246 0.383 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H]1CCCO1 1321240886 1170214923 /nfs/dbraw/zinc/21/49/23/1170214923.db2.gz KIUWWUFXZXUPJF-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN Cc1nnc(CN(C)C[C@H](C)C#N)o1 1321395186 1170215094 /nfs/dbraw/zinc/21/50/94/1170215094.db2.gz RFNXMZGRPCTMLR-SSDOTTSWSA-N 0 0 194.238 0.970 20 30 ACEDRN C=C(C)CNC(=O)NC[C@H]1CCOC1 1321469427 1170215100 /nfs/dbraw/zinc/21/51/00/1170215100.db2.gz CKNSWVPNBSWWHG-SECBINFHSA-N 0 0 198.266 0.898 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)n1ccnc1 1321419949 1170215168 /nfs/dbraw/zinc/21/51/68/1170215168.db2.gz LRAYMJXRMRBIDZ-BDAKNGLRSA-N 0 0 191.234 0.582 20 30 ACEDRN CCN(CC#N)C(=O)c1n[nH]nc1C 1322299255 1170215498 /nfs/dbraw/zinc/21/54/98/1170215498.db2.gz WPSMDRUEOARFHL-UHFFFAOYSA-N 0 0 193.210 0.099 20 30 ACEDRN C=CCNC(=O)CCCCNC(N)=O 1321876393 1170215939 /nfs/dbraw/zinc/21/59/39/1170215939.db2.gz WQBITDMHVSNBBS-UHFFFAOYSA-N 0 0 199.254 0.127 20 30 ACEDRN C[C@@H](C(=O)NCCC#N)n1ccnc1 1322251616 1170215997 /nfs/dbraw/zinc/21/59/97/1170215997.db2.gz GWJHCSSHHKGLEK-QMMMGPOBSA-N 0 0 192.222 0.474 20 30 ACEDRN C[C@H](C(=O)NCCC#N)n1ccnc1 1322251609 1170216163 /nfs/dbraw/zinc/21/61/63/1170216163.db2.gz GWJHCSSHHKGLEK-MRVPVSSYSA-N 0 0 192.222 0.474 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1[nH]nnc1C 1322311610 1170216247 /nfs/dbraw/zinc/21/62/47/1170216247.db2.gz BEMBIWJFWSHEAM-LURJTMIESA-N 0 0 193.210 0.145 20 30 ACEDRN C=C(CO)C(=O)NCc1ccncc1 1322366787 1170216442 /nfs/dbraw/zinc/21/64/42/1170216442.db2.gz YOFWDVZFZQYJBL-UHFFFAOYSA-N 0 0 192.218 0.246 20 30 ACEDRN N#CCCNC(=O)C1CCC(O)CC1 1322392171 1170216575 /nfs/dbraw/zinc/21/65/75/1170216575.db2.gz RHMLRKZGYPAJCP-UHFFFAOYSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCN(CC#N)C(=O)c1ccon1 1322221646 1170216639 /nfs/dbraw/zinc/21/66/39/1170216639.db2.gz UISZANTTYJLOGO-UHFFFAOYSA-N 0 0 190.162 0.164 20 30 ACEDRN CCc1nnc(CN(C)CCC#N)o1 1322381365 1170216724 /nfs/dbraw/zinc/21/67/24/1170216724.db2.gz RHEAINVANYSRTQ-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1=CCOCC1 1322413751 1170217071 /nfs/dbraw/zinc/21/70/71/1170217071.db2.gz BOTBUZCJFBYNBP-MRVPVSSYSA-N 0 0 194.234 0.609 20 30 ACEDRN C#CCNC(=O)Cc1cccnc1C 1322037767 1170217095 /nfs/dbraw/zinc/21/70/95/1170217095.db2.gz ZXSLRRJHXMVZKN-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN COc1cc(C(=O)OCC#N)ccn1 1321913935 1170217791 /nfs/dbraw/zinc/21/77/91/1170217791.db2.gz ZULASDSDXIAZNJ-UHFFFAOYSA-N 0 0 192.174 0.771 20 30 ACEDRN N#CCNC(=O)CCc1ccncn1 1321924087 1170217894 /nfs/dbraw/zinc/21/78/94/1170217894.db2.gz HTCCCQSFTBVZKH-UHFFFAOYSA-N 0 0 190.206 0.049 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1[nH]nnc1C 1322311611 1170218132 /nfs/dbraw/zinc/21/81/32/1170218132.db2.gz BEMBIWJFWSHEAM-ZCFIWIBFSA-N 0 0 193.210 0.145 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1=CCOCC1 1322413762 1170218217 /nfs/dbraw/zinc/21/82/17/1170218217.db2.gz BOTBUZCJFBYNBP-QMMMGPOBSA-N 0 0 194.234 0.609 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1ncn(C)n1 1322688687 1170218876 /nfs/dbraw/zinc/21/88/76/1170218876.db2.gz HIPIEDPYETWMLE-SSDOTTSWSA-N 0 0 192.222 0.016 20 30 ACEDRN CC(=Nn1cnnc1)c1cnoc1C 1322615176 1170218972 /nfs/dbraw/zinc/21/89/72/1170218972.db2.gz RRUNUXTYPIIHJF-UHFFFAOYSA-N 0 0 191.194 0.847 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1ncn(C)n1 1322688688 1170219552 /nfs/dbraw/zinc/21/95/52/1170219552.db2.gz HIPIEDPYETWMLE-ZETCQYMHSA-N 0 0 192.222 0.016 20 30 ACEDRN CCNC(=O)[C@@H](C#N)c1ccncn1 1323859689 1170219823 /nfs/dbraw/zinc/21/98/23/1170219823.db2.gz KDLNIGOLEDIZCL-ZETCQYMHSA-N 0 0 190.206 0.220 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H]1COC(=O)C1 1324140183 1170220036 /nfs/dbraw/zinc/22/00/36/1170220036.db2.gz PKHHTJKMKBWEGL-JGVFFNPUSA-N 0 0 195.218 0.078 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1nnc(C)o1 1324087592 1170220067 /nfs/dbraw/zinc/22/00/67/1170220067.db2.gz KVTQIWRFRSAPPH-ZCFIWIBFSA-N 0 0 195.222 0.611 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H]1COC(=O)C1 1324140181 1170220075 /nfs/dbraw/zinc/22/00/75/1170220075.db2.gz PKHHTJKMKBWEGL-HTQZYQBOSA-N 0 0 195.218 0.078 20 30 ACEDRN Cc1cc(C=NN[C@H](C)CO)ncn1 1324217785 1170220109 /nfs/dbraw/zinc/22/01/09/1170220109.db2.gz WAFISWPTRSXBKS-MRVPVSSYSA-N 0 0 194.238 0.089 20 30 ACEDRN N#CCOC(=O)[C@H](O)c1cccnc1 1323696284 1170220221 /nfs/dbraw/zinc/22/02/21/1170220221.db2.gz PEOWWWFYTZDEQC-MRVPVSSYSA-N 0 0 192.174 0.182 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C(C)(C)C#N 1324028063 1170220487 /nfs/dbraw/zinc/22/04/87/1170220487.db2.gz KTMPOBJPLGRVEF-QMMMGPOBSA-N 0 0 196.250 0.853 20 30 ACEDRN CCNC(=O)[C@H](C#N)c1ccncn1 1323859687 1170220769 /nfs/dbraw/zinc/22/07/69/1170220769.db2.gz KDLNIGOLEDIZCL-SSDOTTSWSA-N 0 0 190.206 0.220 20 30 ACEDRN N#CCOC(=O)C1(C#N)CCOCC1 1324022563 1170220836 /nfs/dbraw/zinc/22/08/36/1170220836.db2.gz UITVQPNMSODJLR-UHFFFAOYSA-N 0 0 194.190 0.374 20 30 ACEDRN C=C[C@H](COC)NC(=O)C(C)(C)C#N 1324028062 1170220882 /nfs/dbraw/zinc/22/08/82/1170220882.db2.gz KTMPOBJPLGRVEF-MRVPVSSYSA-N 0 0 196.250 0.853 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1ncn(C)n1 1324194005 1170220947 /nfs/dbraw/zinc/22/09/47/1170220947.db2.gz YVRMNPLZXXNNFN-LURJTMIESA-N 0 0 194.194 0.274 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1ncn(C)n1 1324194012 1170220997 /nfs/dbraw/zinc/22/09/97/1170220997.db2.gz YVRMNPLZXXNNFN-ZCFIWIBFSA-N 0 0 194.194 0.274 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H]1COC(=O)C1 1324140185 1170221260 /nfs/dbraw/zinc/22/12/60/1170221260.db2.gz PKHHTJKMKBWEGL-YUMQZZPRSA-N 0 0 195.218 0.078 20 30 ACEDRN N#CC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 1323546248 1170221139 /nfs/dbraw/zinc/22/11/39/1170221139.db2.gz TWSDVMPCJZVAEN-SSDOTTSWSA-N 0 0 196.166 0.066 20 30 ACEDRN C=C[C@@H](COC)NC(=O)CCCC#N 1324010798 1170221153 /nfs/dbraw/zinc/22/11/53/1170221153.db2.gz PQANSUVFAMYJDW-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCN(C)C(=O)Cc1nnc(C)o1 1324101675 1170221175 /nfs/dbraw/zinc/22/11/75/1170221175.db2.gz SWNDVNKWAJWIQG-UHFFFAOYSA-N 0 0 193.206 0.012 20 30 ACEDRN C#CCN(CC1CC1)C(=O)NOCC 1324013479 1170221413 /nfs/dbraw/zinc/22/14/13/1170221413.db2.gz AGPLQKGYEXDLSX-UHFFFAOYSA-N 0 0 196.250 0.993 20 30 ACEDRN CC[C@](C)(C#N)C(=O)Nn1cnnc1 1323574964 1170221513 /nfs/dbraw/zinc/22/15/13/1170221513.db2.gz KZTOPRRABZHARV-MRVPVSSYSA-N 0 0 193.210 0.288 20 30 ACEDRN CC#CCn1ccc(=O)n2nccc12 1324400281 1170225099 /nfs/dbraw/zinc/22/50/99/1170225099.db2.gz XUWKSPPIUGGGHE-UHFFFAOYSA-N 0 0 187.202 0.519 20 30 ACEDRN C#CCN(CC1CC1)C(=O)C=NOC 1323793658 1170221531 /nfs/dbraw/zinc/22/15/31/1170221531.db2.gz KWCLUKMNZUBLPW-UHFFFAOYSA-N 0 0 194.234 0.490 20 30 ACEDRN N#CCCCC(=O)NCc1nc[nH]n1 1324078692 1170221717 /nfs/dbraw/zinc/22/17/17/1170221717.db2.gz VVJFGZMRPWTTDG-UHFFFAOYSA-N 0 0 193.210 0.115 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H]1COC(=O)C1 1324140184 1170221850 /nfs/dbraw/zinc/22/18/50/1170221850.db2.gz PKHHTJKMKBWEGL-SFYZADRCSA-N 0 0 195.218 0.078 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1nnc(C)o1 1324087590 1170221926 /nfs/dbraw/zinc/22/19/26/1170221926.db2.gz KVTQIWRFRSAPPH-LURJTMIESA-N 0 0 195.222 0.611 20 30 ACEDRN Cc1cc(C=NN[C@@H](C)CO)ncn1 1324217786 1170222052 /nfs/dbraw/zinc/22/20/52/1170222052.db2.gz WAFISWPTRSXBKS-QMMMGPOBSA-N 0 0 194.238 0.089 20 30 ACEDRN COC(=O)Cc1occc1C(=O)NO 1323918522 1170222231 /nfs/dbraw/zinc/22/22/31/1170222231.db2.gz SYQLACALPJQNCW-UHFFFAOYSA-N 0 0 199.162 0.114 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)Nn1cnnc1 1323574965 1170222238 /nfs/dbraw/zinc/22/22/38/1170222238.db2.gz KZTOPRRABZHARV-QMMMGPOBSA-N 0 0 193.210 0.288 20 30 ACEDRN C=CCCON1C(=O)NC2(CC2)C1=O 1323571135 1170222247 /nfs/dbraw/zinc/22/22/47/1170222247.db2.gz BIJSROIIQAYBDQ-UHFFFAOYSA-N 0 0 196.206 0.579 20 30 ACEDRN Cn1cnc(C(=O)OCCCC#N)n1 1323923942 1170222413 /nfs/dbraw/zinc/22/24/13/1170222413.db2.gz PVHGHFZEDRRYIP-UHFFFAOYSA-N 0 0 194.194 0.276 20 30 ACEDRN C=C[C@H](COC)NC(=O)CCCC#N 1324010793 1170222421 /nfs/dbraw/zinc/22/24/21/1170222421.db2.gz PQANSUVFAMYJDW-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN N#CCOC(=O)[C@@H](O)c1cccnc1 1323696296 1170222474 /nfs/dbraw/zinc/22/24/74/1170222474.db2.gz PEOWWWFYTZDEQC-QMMMGPOBSA-N 0 0 192.174 0.182 20 30 ACEDRN N#CCNC(=O)CCc1cncnc1 1324348462 1170222789 /nfs/dbraw/zinc/22/27/89/1170222789.db2.gz JRVUYHTUEUCUCY-UHFFFAOYSA-N 0 0 190.206 0.049 20 30 ACEDRN Cc1nn2cccnc2c1C(=O)NO 1324307218 1170223179 /nfs/dbraw/zinc/22/31/79/1170223179.db2.gz ZQOWREJPQQEWLW-UHFFFAOYSA-N 0 0 192.178 0.157 20 30 ACEDRN Cc1nn(C)cc1C=Nn1cnnc1 1324433550 1170223215 /nfs/dbraw/zinc/22/32/15/1170223215.db2.gz OEQRCPXSUZSFPC-UHFFFAOYSA-N 0 0 190.210 0.202 20 30 ACEDRN N#CC1CN(C(=O)c2cnccn2)C1 1324458137 1170223283 /nfs/dbraw/zinc/22/32/83/1170223283.db2.gz PWDKXRSHMKSLHN-UHFFFAOYSA-N 0 0 188.190 0.072 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC1(C)CC1 1324458858 1170223412 /nfs/dbraw/zinc/22/34/12/1170223412.db2.gz IKBCYTUECLCACS-MRVPVSSYSA-N 0 0 181.235 0.693 20 30 ACEDRN Cc1ocnc1C(=O)N(C)[C@@H](C)C#N 1324347074 1170223556 /nfs/dbraw/zinc/22/35/56/1170223556.db2.gz QAVJROMSPOBIHB-LURJTMIESA-N 0 0 193.206 0.967 20 30 ACEDRN C#CCN(C)c1cc(C)nc(CO)n1 1324355284 1170223875 /nfs/dbraw/zinc/22/38/75/1170223875.db2.gz PYCMLWNTIYQOEC-UHFFFAOYSA-N 0 0 191.234 0.347 20 30 ACEDRN CN(CC#N)C(=O)c1cc(C=O)c[nH]1 1324271896 1170224212 /nfs/dbraw/zinc/22/42/12/1170224212.db2.gz FSJTWIMIQSPUCV-UHFFFAOYSA-N 0 0 191.190 0.423 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC1(C)CC1 1324458859 1170224490 /nfs/dbraw/zinc/22/44/90/1170224490.db2.gz IKBCYTUECLCACS-QMMMGPOBSA-N 0 0 181.235 0.693 20 30 ACEDRN C=CCNC(=O)CCCCC(=O)NC 1324462052 1170225035 /nfs/dbraw/zinc/22/50/35/1170225035.db2.gz IADTYEYPMDSIJY-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN Cc1ocnc1C(=O)N(C)[C@H](C)C#N 1324347076 1170224855 /nfs/dbraw/zinc/22/48/55/1170224855.db2.gz QAVJROMSPOBIHB-ZCFIWIBFSA-N 0 0 193.206 0.967 20 30 ACEDRN C#CCOCCC(=O)N1CC[C@@H](F)C1 1324678675 1170226204 /nfs/dbraw/zinc/22/62/04/1170226204.db2.gz LGSJFANRJWZQGB-SECBINFHSA-N 0 0 199.225 0.597 20 30 ACEDRN CO[C@H](C)Cn1cncc(C#N)c1=O 1324569928 1170226531 /nfs/dbraw/zinc/22/65/31/1170226531.db2.gz AKWRUTLWEZSYIK-SSDOTTSWSA-N 0 0 193.206 0.150 20 30 ACEDRN OCCNN=Cc1cccn1C1CC1 1324610147 1170227400 /nfs/dbraw/zinc/22/74/00/1170227400.db2.gz HVUYJZUUJZCVKN-UHFFFAOYSA-N 0 0 193.250 0.739 20 30 ACEDRN CO[C@@H](C)Cn1cncc(C#N)c1=O 1324569929 1170227833 /nfs/dbraw/zinc/22/78/33/1170227833.db2.gz AKWRUTLWEZSYIK-ZETCQYMHSA-N 0 0 193.206 0.150 20 30 ACEDRN N#CC1CN(C(=O)c2cnns2)C1 1324594245 1170227897 /nfs/dbraw/zinc/22/78/97/1170227897.db2.gz QYMCBXFVWUKEBT-UHFFFAOYSA-N 0 0 194.219 0.134 20 30 ACEDRN C=C(C)CCNC(=O)C1=COCCO1 1324919469 1170228786 /nfs/dbraw/zinc/22/87/86/1170228786.db2.gz FVXQJVXYVFORHH-UHFFFAOYSA-N 0 0 197.234 0.957 20 30 ACEDRN O=c1ccccn1N=Cc1c[nH]cn1 1324946988 1170229153 /nfs/dbraw/zinc/22/91/53/1170229153.db2.gz YCCSFQRCJIGRNU-UHFFFAOYSA-N 0 0 188.190 0.454 20 30 ACEDRN C#CCN(CC#N)C(=O)c1cnco1 1325130542 1170229871 /nfs/dbraw/zinc/22/98/71/1170229871.db2.gz URXUVKSNAFGEMP-UHFFFAOYSA-N 0 0 189.174 0.274 20 30 ACEDRN C=CCCC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 1325025410 1170229952 /nfs/dbraw/zinc/22/99/52/1170229952.db2.gz AWMNEFFVEZZSFI-MYJAWHEDSA-N 0 0 195.262 0.649 20 30 ACEDRN CCc1nocc1C=Nn1cnnc1 1324910572 1170230310 /nfs/dbraw/zinc/23/03/10/1170230310.db2.gz MBFWEYSACQWJNT-UHFFFAOYSA-N 0 0 191.194 0.711 20 30 ACEDRN CC(C)CNN=Cc1cnon1 1325299961 1170231528 /nfs/dbraw/zinc/23/15/28/1170231528.db2.gz YRPDGUPSUFARRF-UHFFFAOYSA-N 0 0 168.200 0.649 20 30 ACEDRN C=C(C)CCNC(=O)C=NOC 1325282292 1170232212 /nfs/dbraw/zinc/23/22/12/1170232212.db2.gz RRNQDGDCCUIHDY-UHFFFAOYSA-N 0 0 170.212 0.701 20 30 ACEDRN CN(CCC#N)CCOC(=O)N(C)C 1325303067 1170232380 /nfs/dbraw/zinc/23/23/80/1170232380.db2.gz NOBANHSMUGANQT-UHFFFAOYSA-N 0 0 199.254 0.530 20 30 ACEDRN COC1(C(=O)OCC#N)CCOCC1 1325724391 1170233910 /nfs/dbraw/zinc/23/39/10/1170233910.db2.gz MFEGXQKMGLSCCX-UHFFFAOYSA-N 0 0 199.206 0.249 20 30 ACEDRN Cc1ncc2n1CC[C@@H](C(=O)NO)C2 1325874663 1170234334 /nfs/dbraw/zinc/23/43/34/1170234334.db2.gz RLSBIJSOKCWXIF-SSDOTTSWSA-N 0 0 195.222 0.259 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H]1CCOC1 1325819848 1170234394 /nfs/dbraw/zinc/23/43/94/1170234394.db2.gz HQJPMMZSRAWZGD-DTWKUNHWSA-N 0 0 196.250 0.344 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H]1CCOC1 1325819847 1170234406 /nfs/dbraw/zinc/23/44/06/1170234406.db2.gz HQJPMMZSRAWZGD-BDAKNGLRSA-N 0 0 196.250 0.344 20 30 ACEDRN CCc1nnc(C=NOC)o1 1325790626 1170234600 /nfs/dbraw/zinc/23/46/00/1170234600.db2.gz QGIBWXTUPZTOPI-UHFFFAOYSA-N 0 0 155.157 0.612 20 30 ACEDRN C[C@@H](CC(N)=O)NC(=O)CCCC#N 1325799661 1170235447 /nfs/dbraw/zinc/23/54/47/1170235447.db2.gz KAKWOVVEOPRIIS-ZETCQYMHSA-N 0 0 197.238 0.060 20 30 ACEDRN C[C@H](CC(N)=O)NC(=O)CCCC#N 1325799660 1170235642 /nfs/dbraw/zinc/23/56/42/1170235642.db2.gz KAKWOVVEOPRIIS-SSDOTTSWSA-N 0 0 197.238 0.060 20 30 ACEDRN C[C@H]1CN=C(NC(=O)CC#N)S1 1325863800 1170235691 /nfs/dbraw/zinc/23/56/91/1170235691.db2.gz LIRAKUGZYPCQJY-YFKPBYRVSA-N 0 0 183.236 0.508 20 30 ACEDRN C[C@@H]1CN=C(NC(=O)CC#N)S1 1325863795 1170235898 /nfs/dbraw/zinc/23/58/98/1170235898.db2.gz LIRAKUGZYPCQJY-RXMQYKEDSA-N 0 0 183.236 0.508 20 30 ACEDRN C#CC[N@@H+](CC[S@](C)=O)CC1CC1 1326039890 1170236056 /nfs/dbraw/zinc/23/60/56/1170236056.db2.gz UMUPOFWZGNUYCN-ZDUSSCGKSA-N 0 0 199.319 0.710 20 30 ACEDRN C#CC[N@@H+](CC[S@@](C)=O)CC1CC1 1326039889 1170236087 /nfs/dbraw/zinc/23/60/87/1170236087.db2.gz UMUPOFWZGNUYCN-CYBMUJFWSA-N 0 0 199.319 0.710 20 30 ACEDRN C=CC[C@H]1NC(=O)N(OCCC)C1=O 1325879094 1170236279 /nfs/dbraw/zinc/23/62/79/1170236279.db2.gz NVZPGELLJSIRPD-SSDOTTSWSA-N 0 0 198.222 0.825 20 30 ACEDRN C=CC[C@@H]1NC(=O)N(OCCC)C1=O 1325879096 1170236553 /nfs/dbraw/zinc/23/65/53/1170236553.db2.gz NVZPGELLJSIRPD-ZETCQYMHSA-N 0 0 198.222 0.825 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H]1CCOC1 1325819849 1170236804 /nfs/dbraw/zinc/23/68/04/1170236804.db2.gz HQJPMMZSRAWZGD-IUCAKERBSA-N 0 0 196.250 0.344 20 30 ACEDRN Cc1ncc2n1CC[C@H](C(=O)NO)C2 1325874664 1170236814 /nfs/dbraw/zinc/23/68/14/1170236814.db2.gz RLSBIJSOKCWXIF-ZETCQYMHSA-N 0 0 195.222 0.259 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H]1CCOC1 1325819850 1170236902 /nfs/dbraw/zinc/23/69/02/1170236902.db2.gz HQJPMMZSRAWZGD-RKDXNWHRSA-N 0 0 196.250 0.344 20 30 ACEDRN CC#CC[N@H+](C)CCOC(=O)N(C)C 1326266936 1170239153 /nfs/dbraw/zinc/23/91/53/1170239153.db2.gz NSBPJTCRIPMFKF-UHFFFAOYSA-N 0 0 198.266 0.640 20 30 ACEDRN C=C(C)CON1C(=O)NC2(CC2)C1=O 1326261875 1170239261 /nfs/dbraw/zinc/23/92/61/1170239261.db2.gz XGUOEYJILOQHFE-UHFFFAOYSA-N 0 0 196.206 0.579 20 30 ACEDRN CON=Cc1nnc(C)o1 1326096755 1170239780 /nfs/dbraw/zinc/23/97/80/1170239780.db2.gz UADJLGGBZAAGEK-UHFFFAOYSA-N 0 0 141.130 0.358 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCC(=O)C1 1326342944 1170240516 /nfs/dbraw/zinc/24/05/16/1170240516.db2.gz LQEACDYFNPMQMD-BQBZGAKWSA-N 0 0 180.207 0.384 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCC(=O)C1 1326342946 1170240853 /nfs/dbraw/zinc/24/08/53/1170240853.db2.gz LQEACDYFNPMQMD-NKWVEPMBSA-N 0 0 180.207 0.384 20 30 ACEDRN N#CC[C@]1(O)CCN(C(=O)C2CC2)C1 1326660029 1170241385 /nfs/dbraw/zinc/24/13/85/1170241385.db2.gz BWSMECBQDMLNDW-JTQLQIEISA-N 0 0 194.234 0.273 20 30 ACEDRN C[C@@H](Cc1c[nH]cn1)C(=O)NCC#N 1326744773 1170241998 /nfs/dbraw/zinc/24/19/98/1170241998.db2.gz UEDZCVATPGOECH-ZETCQYMHSA-N 0 0 192.222 0.228 20 30 ACEDRN C[C@@H](CC(=O)NO)n1ccnc1 1326619955 1170242357 /nfs/dbraw/zinc/24/23/57/1170242357.db2.gz GKJDEGGMBISCDF-LURJTMIESA-N 0 0 169.184 0.340 20 30 ACEDRN C[C@H](Cc1c[nH]cn1)C(=O)NCC#N 1326744770 1170242392 /nfs/dbraw/zinc/24/23/92/1170242392.db2.gz UEDZCVATPGOECH-SSDOTTSWSA-N 0 0 192.222 0.228 20 30 ACEDRN N#CC[C@@]1(O)CCN(C(=O)C2CC2)C1 1326660063 1170242623 /nfs/dbraw/zinc/24/26/23/1170242623.db2.gz BWSMECBQDMLNDW-SNVBAGLBSA-N 0 0 194.234 0.273 20 30 ACEDRN C[C@H](CC(=O)NO)n1ccnc1 1326619956 1170242728 /nfs/dbraw/zinc/24/27/28/1170242728.db2.gz GKJDEGGMBISCDF-ZCFIWIBFSA-N 0 0 169.184 0.340 20 30 ACEDRN C#CCOCCC(=O)N1CC[C@H](F)C1 1326589709 1170242899 /nfs/dbraw/zinc/24/28/99/1170242899.db2.gz LGSJFANRJWZQGB-VIFPVBQESA-N 0 0 199.225 0.597 20 30 ACEDRN CN(C)Cc1nnc(CCCC#N)o1 1327043195 1170243677 /nfs/dbraw/zinc/24/36/77/1170243677.db2.gz WSOMRGOQYLIKJM-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@]1(F)CCOC1 1326872036 1170243750 /nfs/dbraw/zinc/24/37/50/1170243750.db2.gz UPJKOMKQGHKLRI-WPRPVWTQSA-N 0 0 199.225 0.595 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@]1(F)CCOC1 1326872034 1170243757 /nfs/dbraw/zinc/24/37/57/1170243757.db2.gz UPJKOMKQGHKLRI-WCBMZHEXSA-N 0 0 199.225 0.595 20 30 ACEDRN C#CCN(CC#N)Cc1nnc(C)o1 1327013291 1170244479 /nfs/dbraw/zinc/24/44/79/1170244479.db2.gz QAPTYAURYIHAFL-UHFFFAOYSA-N 0 0 190.206 0.337 20 30 ACEDRN N#CCOC(=O)c1ccc(C#N)cn1 1326935477 1170244614 /nfs/dbraw/zinc/24/46/14/1170244614.db2.gz ZQUNYVSTILYGIC-UHFFFAOYSA-N 0 0 187.158 0.634 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@]1(F)CCOC1 1326872033 1170244647 /nfs/dbraw/zinc/24/46/47/1170244647.db2.gz UPJKOMKQGHKLRI-SCZZXKLOSA-N 0 0 199.225 0.595 20 30 ACEDRN Cc1[nH]c(=O)[nH]c1C(=O)N(C)CC#N 1327080578 1170244655 /nfs/dbraw/zinc/24/46/55/1170244655.db2.gz PKNDLZBFCIXSOS-UHFFFAOYSA-N 0 0 194.194 0.019 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCc1c[nH]cn1 1326854487 1170245086 /nfs/dbraw/zinc/24/50/86/1170245086.db2.gz SCWCTPOPXIIACL-ZETCQYMHSA-N 0 0 192.222 0.371 20 30 ACEDRN CC(C)(C#N)C(=O)OCc1nc[nH]n1 1327071076 1170245600 /nfs/dbraw/zinc/24/56/00/1170245600.db2.gz TYARUVOVGVNSMK-UHFFFAOYSA-N 0 0 194.194 0.398 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@]1(F)CCOC1 1326872031 1170245634 /nfs/dbraw/zinc/24/56/34/1170245634.db2.gz UPJKOMKQGHKLRI-PSASIEDQSA-N 0 0 199.225 0.595 20 30 ACEDRN Cc1[nH]c(=O)[nH]c1C(=O)NCCC#N 1327098427 1170246902 /nfs/dbraw/zinc/24/69/02/1170246902.db2.gz XWKAKNKEBHQTRK-UHFFFAOYSA-N 0 0 194.194 0.067 20 30 ACEDRN CC(C)(O)C(=O)OCC1(CC#N)CC1 1327113579 1170246993 /nfs/dbraw/zinc/24/69/93/1170246993.db2.gz AAGBIBOGZDBCKX-UHFFFAOYSA-N 0 0 197.234 0.994 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCC(=O)C1 1327166182 1170247177 /nfs/dbraw/zinc/24/71/77/1170247177.db2.gz AMYRLZNJKJQANQ-ZETCQYMHSA-N 0 0 180.207 0.385 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1ncnn1C 1327112465 1170247059 /nfs/dbraw/zinc/24/70/59/1170247059.db2.gz GVHYRNXRBVHCDV-SSDOTTSWSA-N 0 0 192.222 0.016 20 30 ACEDRN C#CCCN[C@H](C(=O)OCC)C1CC1 1327223223 1170247464 /nfs/dbraw/zinc/24/74/64/1170247464.db2.gz KIAUXCDVEHFUHO-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1nnc(C)o1 1327113661 1170248239 /nfs/dbraw/zinc/24/82/39/1170248239.db2.gz OEUBMOKBGGAEPT-ZCFIWIBFSA-N 0 0 193.206 0.579 20 30 ACEDRN C#CCCN[C@@H](C(=O)OCC)C1CC1 1327223224 1170248318 /nfs/dbraw/zinc/24/83/18/1170248318.db2.gz KIAUXCDVEHFUHO-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCC(=O)C1 1327166177 1170248436 /nfs/dbraw/zinc/24/84/36/1170248436.db2.gz AMYRLZNJKJQANQ-SSDOTTSWSA-N 0 0 180.207 0.385 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1nnc(C)o1 1327113659 1170248523 /nfs/dbraw/zinc/24/85/23/1170248523.db2.gz OEUBMOKBGGAEPT-LURJTMIESA-N 0 0 193.206 0.579 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1ncnn1C 1327112467 1170248618 /nfs/dbraw/zinc/24/86/18/1170248618.db2.gz GVHYRNXRBVHCDV-ZETCQYMHSA-N 0 0 192.222 0.016 20 30 ACEDRN CCN(Cc1nc[nH]n1)C[C@H](C)C#N 1327512877 1170249363 /nfs/dbraw/zinc/24/93/63/1170249363.db2.gz SIJDCAZTHQVETC-MRVPVSSYSA-N 0 0 193.254 0.786 20 30 ACEDRN CCOCc1nnc(C#CCOC)o1 1327364366 1170249419 /nfs/dbraw/zinc/24/94/19/1170249419.db2.gz MHWKHZNRXYICIZ-UHFFFAOYSA-N 0 0 196.206 0.604 20 30 ACEDRN C#C[C@@](C)(CC)NCc1nc[nH]n1 1327535666 1170249638 /nfs/dbraw/zinc/24/96/38/1170249638.db2.gz RBRIIKBELPJLLN-VIFPVBQESA-N 0 0 178.239 0.696 20 30 ACEDRN CN(C)Cc1nnc(C#CC2CC2)o1 1327355701 1170249749 /nfs/dbraw/zinc/24/97/49/1170249749.db2.gz XGLNHULPTRTSDM-UHFFFAOYSA-N 0 0 191.234 0.893 20 30 ACEDRN C#C[C@](C)(CC)NCc1nc[nH]n1 1327535665 1170250413 /nfs/dbraw/zinc/25/04/13/1170250413.db2.gz RBRIIKBELPJLLN-SECBINFHSA-N 0 0 178.239 0.696 20 30 ACEDRN C#CCN(CC)Cc1nc[nH]n1 1327545502 1170250537 /nfs/dbraw/zinc/25/05/37/1170250537.db2.gz GCRPLVJTILTOQB-UHFFFAOYSA-N 0 0 164.212 0.260 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nc[nH]n1 1327523701 1170250728 /nfs/dbraw/zinc/25/07/28/1170250728.db2.gz CPRJNEBJRWWXCF-SSDOTTSWSA-N 0 0 164.212 0.258 20 30 ACEDRN C#C[C@H](C)N(C)Cc1nc[nH]n1 1327523702 1170250828 /nfs/dbraw/zinc/25/08/28/1170250828.db2.gz CPRJNEBJRWWXCF-ZETCQYMHSA-N 0 0 164.212 0.258 20 30 ACEDRN CCn1ncc(C=NNCC(C)C)n1 1327462256 1170251321 /nfs/dbraw/zinc/25/13/21/1170251321.db2.gz ZZJSGZIVENDSBO-UHFFFAOYSA-N 0 0 195.270 0.878 20 30 ACEDRN CCN(Cc1nc[nH]n1)C[C@@H](C)C#N 1327512879 1170251842 /nfs/dbraw/zinc/25/18/42/1170251842.db2.gz SIJDCAZTHQVETC-QMMMGPOBSA-N 0 0 193.254 0.786 20 30 ACEDRN CC(C)OC(=O)CN1CC(C)(C#N)C1 1327584359 1170252406 /nfs/dbraw/zinc/25/24/06/1170252406.db2.gz BHWYFSMROQOACF-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCCCn1cnc(C#N)cc1=O 1327629953 1170252415 /nfs/dbraw/zinc/25/24/15/1170252415.db2.gz UPDWKPWRSCSUDU-UHFFFAOYSA-N 0 0 188.190 0.419 20 30 ACEDRN N#CCCCC(=O)NCCCC(N)=O 1327617172 1170252794 /nfs/dbraw/zinc/25/27/94/1170252794.db2.gz JGDFNZQQLQLNHX-UHFFFAOYSA-N 0 0 197.238 0.062 20 30 ACEDRN N#CCCCC(=O)NC1CCOCC1 1327616699 1170252803 /nfs/dbraw/zinc/25/28/03/1170252803.db2.gz DKTMVJJPVHWKHZ-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1nnc(C)o1 1327563818 1170252870 /nfs/dbraw/zinc/25/28/70/1170252870.db2.gz TVBMHVWPEDHNGL-POYBYMJQSA-N 0 0 197.238 0.576 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1nnc(C)o1 1327563815 1170252901 /nfs/dbraw/zinc/25/29/01/1170252901.db2.gz TVBMHVWPEDHNGL-HTRCEHHLSA-N 0 0 197.238 0.576 20 30 ACEDRN N#CCCCC(=O)NCc1c[nH]cn1 1327618314 1170253095 /nfs/dbraw/zinc/25/30/95/1170253095.db2.gz YBFQWPQTCHANII-UHFFFAOYSA-N 0 0 192.222 0.720 20 30 ACEDRN C#CCON1C(=O)N[C@H](CC=C)C1=O 1327601988 1170253125 /nfs/dbraw/zinc/25/31/25/1170253125.db2.gz VACPPQYMSFDODT-SSDOTTSWSA-N 0 0 194.190 0.048 20 30 ACEDRN C#CCON1C(=O)N[C@@H](CC=C)C1=O 1327601989 1170253555 /nfs/dbraw/zinc/25/35/55/1170253555.db2.gz VACPPQYMSFDODT-ZETCQYMHSA-N 0 0 194.190 0.048 20 30 ACEDRN CN(CCC#N)CCc1cn[nH]n1 1327870277 1170254361 /nfs/dbraw/zinc/25/43/61/1170254361.db2.gz FHWLKUWEMYEPMD-UHFFFAOYSA-N 0 0 179.227 0.193 20 30 ACEDRN CC(C)C#CC(=O)NCc1nc[nH]n1 1327861645 1170254401 /nfs/dbraw/zinc/25/44/01/1170254401.db2.gz CXGRCWHQYVCVGA-UHFFFAOYSA-N 0 0 192.222 0.080 20 30 ACEDRN C#CCO[C@H](C)c1nnc(COC)o1 1327864940 1170254955 /nfs/dbraw/zinc/25/49/55/1170254955.db2.gz VAQIZVIDFRSSQM-SSDOTTSWSA-N 0 0 196.206 0.927 20 30 ACEDRN CCCNC(=O)C#CCOC 1327745217 1170254994 /nfs/dbraw/zinc/25/49/94/1170254994.db2.gz IYEIUSMFJOOGLJ-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C[C@H](CC#N)NC(=O)Cc1ncc[nH]1 1327831732 1170255121 /nfs/dbraw/zinc/25/51/21/1170255121.db2.gz NIJGNPQMWOASIE-SSDOTTSWSA-N 0 0 192.222 0.371 20 30 ACEDRN COCC#CC(=O)NCC(C)C 1327719423 1170255208 /nfs/dbraw/zinc/25/52/08/1170255208.db2.gz UPILEDJJJHSLFB-UHFFFAOYSA-N 0 0 169.224 0.408 20 30 ACEDRN CCC[C@H](C)NC(=O)C#CCOC 1327735543 1170255213 /nfs/dbraw/zinc/25/52/13/1170255213.db2.gz UETZTBWRXMENTD-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCN(C)C(=O)c1ncnn1C 1327728832 1170255267 /nfs/dbraw/zinc/25/52/67/1170255267.db2.gz UNFLFOMOFCSEKH-UHFFFAOYSA-N 0 0 180.211 0.073 20 30 ACEDRN COCCON=Cc1cc(C)ncn1 1327777118 1170255288 /nfs/dbraw/zinc/25/52/88/1170255288.db2.gz JVRRCQCNBHJPHL-UHFFFAOYSA-N 0 0 195.222 0.782 20 30 ACEDRN N#CCN(Cc1nc[nH]n1)C1CC1 1327871027 1170255344 /nfs/dbraw/zinc/25/53/44/1170255344.db2.gz UTCJYLMIXBRVKG-UHFFFAOYSA-N 0 0 177.211 0.293 20 30 ACEDRN Cc1cc(C=NNC[C@H](C)O)ncn1 1327800076 1170255455 /nfs/dbraw/zinc/25/54/55/1170255455.db2.gz HEYJFJSZWCREBO-QMMMGPOBSA-N 0 0 194.238 0.089 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)C#CCOC 1327832605 1170255591 /nfs/dbraw/zinc/25/55/91/1170255591.db2.gz XSHCCXDEEJANSO-VIFPVBQESA-N 0 0 194.234 0.445 20 30 ACEDRN CCC[C@@H](C)NC(=O)C#CCOC 1327735542 1170255778 /nfs/dbraw/zinc/25/57/78/1170255778.db2.gz UETZTBWRXMENTD-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCO[C@@H](C)c1nnc(COC)o1 1327864944 1170255878 /nfs/dbraw/zinc/25/58/78/1170255878.db2.gz VAQIZVIDFRSSQM-ZETCQYMHSA-N 0 0 196.206 0.927 20 30 ACEDRN C[C@@H](CC#N)NC(=O)Cc1ncc[nH]1 1327831735 1170255895 /nfs/dbraw/zinc/25/58/95/1170255895.db2.gz NIJGNPQMWOASIE-ZETCQYMHSA-N 0 0 192.222 0.371 20 30 ACEDRN CN(CCC#N)C[C@H]1CN(C)C(=O)O1 1327812280 1170255984 /nfs/dbraw/zinc/25/59/84/1170255984.db2.gz UDYIBXTWCJUCRB-QMMMGPOBSA-N 0 0 197.238 0.282 20 30 ACEDRN CC(=NNCCO)c1ccnc(C)n1 1327800951 1170256148 /nfs/dbraw/zinc/25/61/48/1170256148.db2.gz QUHYWAITVDBEDP-UHFFFAOYSA-N 0 0 194.238 0.091 20 30 ACEDRN CCC[C@H](C#N)NC(=O)C#CCOC 1327832604 1170256218 /nfs/dbraw/zinc/25/62/18/1170256218.db2.gz XSHCCXDEEJANSO-SECBINFHSA-N 0 0 194.234 0.445 20 30 ACEDRN CN(CCC#N)C[C@@H]1CN(C)C(=O)O1 1327812278 1170256243 /nfs/dbraw/zinc/25/62/43/1170256243.db2.gz UDYIBXTWCJUCRB-MRVPVSSYSA-N 0 0 197.238 0.282 20 30 ACEDRN Cc1cc(C=NNC[C@@H](C)O)ncn1 1327800075 1170256433 /nfs/dbraw/zinc/25/64/33/1170256433.db2.gz HEYJFJSZWCREBO-MRVPVSSYSA-N 0 0 194.238 0.089 20 30 ACEDRN C[C@H](C#N)N(Cc1nc[nH]n1)C1CC1 1327898724 1170256815 /nfs/dbraw/zinc/25/68/15/1170256815.db2.gz UZZFDLAQIGNHPT-SSDOTTSWSA-N 0 0 191.238 0.681 20 30 ACEDRN C[C@@H](C#N)N(Cc1nc[nH]n1)C1CC1 1327898725 1170256872 /nfs/dbraw/zinc/25/68/72/1170256872.db2.gz UZZFDLAQIGNHPT-ZETCQYMHSA-N 0 0 191.238 0.681 20 30 ACEDRN O=C(C#CC1CC1)OCc1nc[nH]n1 1327979545 1170257061 /nfs/dbraw/zinc/25/70/61/1170257061.db2.gz UVOKVFOEOPNMLE-UHFFFAOYSA-N 0 0 191.190 0.261 20 30 ACEDRN CC(C)(C#N)CC(=O)Nc1nn[nH]n1 1327954600 1170257108 /nfs/dbraw/zinc/25/71/08/1170257108.db2.gz XKMZAIKKHPUNIM-UHFFFAOYSA-N 0 0 194.198 0.078 20 30 ACEDRN C#CCNC(=O)NC/C=C/C1CC1 1328106990 1170258848 /nfs/dbraw/zinc/25/88/48/1170258848.db2.gz WWYDUVAHCRRASX-ONEGZZNKSA-N 0 0 178.235 0.885 20 30 ACEDRN N#CCC[C@@H](C#N)CN1CC[C@H](O)C1 1328226899 1170258923 /nfs/dbraw/zinc/25/89/23/1170258923.db2.gz UAKDSAIJWOKIHX-UWVGGRQHSA-N 0 0 193.250 0.497 20 30 ACEDRN COCC#CC(=O)NC[C@H](C)COC 1328187412 1170259054 /nfs/dbraw/zinc/25/90/54/1170259054.db2.gz ZFJMQOBPDBFHQR-VIFPVBQESA-N 0 0 199.250 0.035 20 30 ACEDRN N#CCC[C@H](C#N)CN1CC[C@H](O)C1 1328226900 1170259185 /nfs/dbraw/zinc/25/91/85/1170259185.db2.gz UAKDSAIJWOKIHX-ZJUUUORDSA-N 0 0 193.250 0.497 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C=CCCC1 1328172975 1170259283 /nfs/dbraw/zinc/25/92/83/1170259283.db2.gz TZBZSTXASZTGIH-BDAKNGLRSA-N 0 0 181.235 0.758 20 30 ACEDRN COCC#CC(=O)N(C)C1CCC1 1328112003 1170259442 /nfs/dbraw/zinc/25/94/42/1170259442.db2.gz YUECUHGGNDHMSI-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN COCC#CC(=O)NC[C@@H](C)COC 1328187411 1170259505 /nfs/dbraw/zinc/25/95/05/1170259505.db2.gz ZFJMQOBPDBFHQR-SECBINFHSA-N 0 0 199.250 0.035 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1C=CCCC1 1328172977 1170259595 /nfs/dbraw/zinc/25/95/95/1170259595.db2.gz TZBZSTXASZTGIH-IUCAKERBSA-N 0 0 181.235 0.758 20 30 ACEDRN C#CCNC(=O)NC/C=C\C1CC1 1328106989 1170259796 /nfs/dbraw/zinc/25/97/96/1170259796.db2.gz WWYDUVAHCRRASX-ARJAWSKDSA-N 0 0 178.235 0.885 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1C=CCCC1 1328172976 1170259852 /nfs/dbraw/zinc/25/98/52/1170259852.db2.gz TZBZSTXASZTGIH-DTWKUNHWSA-N 0 0 181.235 0.758 20 30 ACEDRN C#CCN(CC)C(=O)C#CCOC 1328186285 1170259901 /nfs/dbraw/zinc/25/99/01/1170259901.db2.gz UHGKIOVUCINIGN-UHFFFAOYSA-N 0 0 179.219 0.118 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C=CCCC1 1328172978 1170259964 /nfs/dbraw/zinc/25/99/64/1170259964.db2.gz TZBZSTXASZTGIH-RKDXNWHRSA-N 0 0 181.235 0.758 20 30 ACEDRN COCC#CC(=O)N(OC)C(C)C 1328195679 1170260153 /nfs/dbraw/zinc/26/01/53/1170260153.db2.gz YOLUUJCNLACUBV-UHFFFAOYSA-N 0 0 185.223 0.435 20 30 ACEDRN Cc1[nH][nH]c(=O)c1NC(=O)[C@@H](C)C#N 1328394478 1170260844 /nfs/dbraw/zinc/26/08/44/1170260844.db2.gz IWPZBXFXLUKVMJ-BYPYZUCNSA-N 0 0 194.194 0.522 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C#CC(C)C 1328347766 1170261100 /nfs/dbraw/zinc/26/11/00/1170261100.db2.gz AVMXFUCAOSWQIA-JTQLQIEISA-N 0 0 195.262 0.963 20 30 ACEDRN CN(C)Cc1nnc(C(C)(C)C#N)o1 1328434150 1170261151 /nfs/dbraw/zinc/26/11/51/1170261151.db2.gz SXFREURLGVQQIL-UHFFFAOYSA-N 0 0 194.238 0.932 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H](O)C1CC1 1329260875 1170267323 /nfs/dbraw/zinc/26/73/23/1170267323.db2.gz NMTIJKDCHRUROV-DTWKUNHWSA-N 0 0 199.250 0.075 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCc1ccon1 1328357705 1170261518 /nfs/dbraw/zinc/26/15/18/1170261518.db2.gz ISPRLQIKYSKOCY-ZETCQYMHSA-N 0 0 193.206 0.635 20 30 ACEDRN C[C@@H]([C@@H](C)O)n1cnc(C#N)cc1=O 1328473922 1170261598 /nfs/dbraw/zinc/26/15/98/1170261598.db2.gz XBISDIULBBRCPE-NKWVEPMBSA-N 0 0 193.206 0.057 20 30 ACEDRN C[C@H](O)[C@H](C)n1cnc(C#N)cc1=O 1328473921 1170261652 /nfs/dbraw/zinc/26/16/52/1170261652.db2.gz XBISDIULBBRCPE-BQBZGAKWSA-N 0 0 193.206 0.057 20 30 ACEDRN CC[C@H](CC#N)NCc1nc[nH]n1 1328414206 1170261736 /nfs/dbraw/zinc/26/17/36/1170261736.db2.gz VJAYDAXMWVJHBS-SSDOTTSWSA-N 0 0 179.227 0.587 20 30 ACEDRN COCC#CC(=O)N1CC(C)(C)C1 1328360473 1170261982 /nfs/dbraw/zinc/26/19/82/1170261982.db2.gz NYWXMBLQHYHOBQ-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN CC[C@@H](CC#N)NCc1nc[nH]n1 1328414207 1170262075 /nfs/dbraw/zinc/26/20/75/1170262075.db2.gz VJAYDAXMWVJHBS-ZETCQYMHSA-N 0 0 179.227 0.587 20 30 ACEDRN CC[C@@H](COC)NC(=O)C#CCOC 1328376532 1170262246 /nfs/dbraw/zinc/26/22/46/1170262246.db2.gz NWECEZOVLBMFHM-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C=C[C@H](COC)NC(=O)C#CC(C)C 1328347768 1170262302 /nfs/dbraw/zinc/26/23/02/1170262302.db2.gz AVMXFUCAOSWQIA-SNVBAGLBSA-N 0 0 195.262 0.963 20 30 ACEDRN COCC#CC(=O)N1CCC1(C)C 1328395871 1170262490 /nfs/dbraw/zinc/26/24/90/1170262490.db2.gz YIGFAIWYGZXIER-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN Cc1[nH][nH]c(=O)c1NC(=O)[C@H](C)C#N 1328394485 1170262682 /nfs/dbraw/zinc/26/26/82/1170262682.db2.gz IWPZBXFXLUKVMJ-SCSAIBSYSA-N 0 0 194.194 0.522 20 30 ACEDRN C[C@H](O)[C@@H](C)n1cnc(C#N)cc1=O 1328474116 1170262787 /nfs/dbraw/zinc/26/27/87/1170262787.db2.gz XBISDIULBBRCPE-RQJHMYQMSA-N 0 0 193.206 0.057 20 30 ACEDRN C[C@@H](O)[C@@H](C)n1cnc(C#N)cc1=O 1328473923 1170262881 /nfs/dbraw/zinc/26/28/81/1170262881.db2.gz XBISDIULBBRCPE-RNFRBKRXSA-N 0 0 193.206 0.057 20 30 ACEDRN CN(Cc1c[nH]cn1)C(=O)CC#N 1328357786 1170262922 /nfs/dbraw/zinc/26/29/22/1170262922.db2.gz YHAHNEJATNODEQ-UHFFFAOYSA-N 0 0 178.195 0.282 20 30 ACEDRN COCC#CC(=O)N[C@H]1C=CCCC1 1328559984 1170263757 /nfs/dbraw/zinc/26/37/57/1170263757.db2.gz GWVMWRSNHQXNGO-JTQLQIEISA-N 0 0 193.246 0.861 20 30 ACEDRN COCC#CC(=O)N[C@@H]1C=CCCC1 1328559986 1170264080 /nfs/dbraw/zinc/26/40/80/1170264080.db2.gz GWVMWRSNHQXNGO-SNVBAGLBSA-N 0 0 193.246 0.861 20 30 ACEDRN CC(=NN(C)C[C@@H](C)O)c1c[nH]cn1 1328539792 1170264209 /nfs/dbraw/zinc/26/42/09/1170264209.db2.gz XLPLDKGIFGYFSR-SSDOTTSWSA-N 0 0 196.254 0.446 20 30 ACEDRN CO[C@@H](C=Nn1cnnc1)C1CC1 1328507290 1170264281 /nfs/dbraw/zinc/26/42/81/1170264281.db2.gz NCPKDNRUVHTJMW-QMMMGPOBSA-N 0 0 180.211 0.537 20 30 ACEDRN CO[C@H](C=Nn1cnnc1)C1CC1 1328507289 1170264335 /nfs/dbraw/zinc/26/43/35/1170264335.db2.gz NCPKDNRUVHTJMW-MRVPVSSYSA-N 0 0 180.211 0.537 20 30 ACEDRN CC1(C#N)CN(c2cnc(F)cn2)C1 1328556728 1170264362 /nfs/dbraw/zinc/26/43/62/1170264362.db2.gz LOVXICMUJMBYFT-UHFFFAOYSA-N 0 0 192.197 0.966 20 30 ACEDRN C#CCONC(=O)c1nnc(C)s1 1328477320 1170264368 /nfs/dbraw/zinc/26/43/68/1170264368.db2.gz LPPACOUZGWEPQZ-UHFFFAOYSA-N 0 0 197.219 0.141 20 30 ACEDRN C#CCOCCSc1n[nH]c(C)n1 1328477298 1170264432 /nfs/dbraw/zinc/26/44/32/1170264432.db2.gz JELOURMUGPATMJ-UHFFFAOYSA-N 0 0 197.263 0.855 20 30 ACEDRN COc1cc(CCC(=O)NO)on1 1328574062 1170264444 /nfs/dbraw/zinc/26/44/44/1170264444.db2.gz YFSSKVDRTBXCHE-UHFFFAOYSA-N 0 0 186.167 0.121 20 30 ACEDRN CC(=NN(C)C[C@H](C)O)c1c[nH]cn1 1328539793 1170264546 /nfs/dbraw/zinc/26/45/46/1170264546.db2.gz XLPLDKGIFGYFSR-ZETCQYMHSA-N 0 0 196.254 0.446 20 30 ACEDRN CN(CCC#N)C(=O)c1ncc[nH]1 1328730412 1170264916 /nfs/dbraw/zinc/26/49/16/1170264916.db2.gz SSRCYOMUZXEQOP-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CCON(C(=O)C#CCOC)C(C)C 1328741889 1170264984 /nfs/dbraw/zinc/26/49/84/1170264984.db2.gz PDZWTMGFZSUOTL-UHFFFAOYSA-N 0 0 199.250 0.825 20 30 ACEDRN CCN(CCC#N)C(=O)C#CCOC 1328726142 1170265007 /nfs/dbraw/zinc/26/50/07/1170265007.db2.gz IUDMHZILHVRDLG-UHFFFAOYSA-N 0 0 194.234 0.398 20 30 ACEDRN CC[C@@H](CNC(=O)C#CCOC)OC 1328704044 1170265123 /nfs/dbraw/zinc/26/51/23/1170265123.db2.gz HKLCPKSTNSASPP-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN CC[C@H](CNC(=O)C#CCOC)OC 1328704043 1170265482 /nfs/dbraw/zinc/26/54/82/1170265482.db2.gz HKLCPKSTNSASPP-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN COCC#CC(=O)NCC1CC(C)C1 1329096777 1170266014 /nfs/dbraw/zinc/26/60/14/1170266014.db2.gz ZMDRCRBWGUWRDW-UHFFFAOYSA-N 0 0 195.262 0.799 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H](O)C1CC1 1329260874 1170267258 /nfs/dbraw/zinc/26/72/58/1170267258.db2.gz NMTIJKDCHRUROV-BDAKNGLRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC2CCC1CC2 1329249543 1170267377 /nfs/dbraw/zinc/26/73/77/1170267377.db2.gz OSXMTSZQJNSZCI-RTBKNWGFSA-N 0 0 195.262 0.934 20 30 ACEDRN C=CCN(C(=O)C#CCOC)C1CC1 1329249494 1170267427 /nfs/dbraw/zinc/26/74/27/1170267427.db2.gz ONWNODWAKTXBAS-UHFFFAOYSA-N 0 0 193.246 0.813 20 30 ACEDRN COCC#CC(=O)NOC1CCCC1 1329248039 1170267443 /nfs/dbraw/zinc/26/74/43/1170267443.db2.gz GCGLBDSPDWEPFO-UHFFFAOYSA-N 0 0 197.234 0.627 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@@H](O)C1CC1 1329260876 1170267451 /nfs/dbraw/zinc/26/74/51/1170267451.db2.gz NMTIJKDCHRUROV-IUCAKERBSA-N 0 0 199.250 0.075 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C#CCOC 1329260939 1170267629 /nfs/dbraw/zinc/26/76/29/1170267629.db2.gz PJNBZVLYRVOPQB-QMMMGPOBSA-N 0 0 180.207 0.055 20 30 ACEDRN COCC#CC(=O)N[C@H](C#N)C(C)C 1329260085 1170267736 /nfs/dbraw/zinc/26/77/36/1170267736.db2.gz FOWRSFWOFZXHGX-SECBINFHSA-N 0 0 194.234 0.301 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H](O)C1CC1 1329260877 1170267668 /nfs/dbraw/zinc/26/76/68/1170267668.db2.gz NMTIJKDCHRUROV-RKDXNWHRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC2CCC1CC2 1329249545 1170267730 /nfs/dbraw/zinc/26/77/30/1170267730.db2.gz OSXMTSZQJNSZCI-UDNWOFFPSA-N 0 0 195.262 0.934 20 30 ACEDRN N#CCCCC(=O)N[C@H]1C[C@@H](CO)C1 1329551334 1170268195 /nfs/dbraw/zinc/26/81/95/1170268195.db2.gz MSSGNMNASSTPIM-DTORHVGOSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](O)CCOC(=O)C1(C#N)CCC1 1329410242 1170268546 /nfs/dbraw/zinc/26/85/46/1170268546.db2.gz UZXDJXVWFNXKQD-QMMMGPOBSA-N 0 0 197.234 0.994 20 30 ACEDRN N#CC1(CNC(=O)CCCCO)CC1 1329552802 1170268749 /nfs/dbraw/zinc/26/87/49/1170268749.db2.gz UPKMVUOWFGGGPR-UHFFFAOYSA-N 0 0 196.250 0.569 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1C=CCC1 1329384396 1170268992 /nfs/dbraw/zinc/26/89/92/1170268992.db2.gz UUCIIEXAOAAHLT-MRVPVSSYSA-N 0 0 167.208 0.370 20 30 ACEDRN C[C@@H](O)CCOC(=O)C1(C#N)CCC1 1329410241 1170269601 /nfs/dbraw/zinc/26/96/01/1170269601.db2.gz UZXDJXVWFNXKQD-MRVPVSSYSA-N 0 0 197.234 0.994 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccn(CC)n1 1329541700 1170269765 /nfs/dbraw/zinc/26/97/65/1170269765.db2.gz YIKFLNGODHLJCJ-QMMMGPOBSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccn(CC)n1 1329541697 1170269920 /nfs/dbraw/zinc/26/99/20/1170269920.db2.gz YIKFLNGODHLJCJ-MRVPVSSYSA-N 0 0 191.234 0.655 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1C=CCC1 1329384397 1170270237 /nfs/dbraw/zinc/27/02/37/1170270237.db2.gz UUCIIEXAOAAHLT-QMMMGPOBSA-N 0 0 167.208 0.370 20 30 ACEDRN C=C[C@@](C)(O)c1cn(C2COC2)nn1 1329691897 1170270983 /nfs/dbraw/zinc/27/09/83/1170270983.db2.gz BMWTXTSBCSVXCW-SECBINFHSA-N 0 0 195.222 0.243 20 30 ACEDRN Cn1ncc2c1CN(C(=O)CC#N)C2 1329671606 1170271366 /nfs/dbraw/zinc/27/13/66/1170271366.db2.gz OBLJKLRSCMGQJK-UHFFFAOYSA-N 0 0 190.206 0.176 20 30 ACEDRN C=C[C@](C)(O)c1cn(C2COC2)nn1 1329691899 1170271391 /nfs/dbraw/zinc/27/13/91/1170271391.db2.gz BMWTXTSBCSVXCW-VIFPVBQESA-N 0 0 195.222 0.243 20 30 ACEDRN C#CCCOC(=O)N(CC#C)CC#N 1329785391 1170271615 /nfs/dbraw/zinc/27/16/15/1170271615.db2.gz QXPLXSSNUCDUGT-UHFFFAOYSA-N 0 0 190.202 0.605 20 30 ACEDRN Cc1cc(C=NN2CCC2)ncn1 1329730536 1170271851 /nfs/dbraw/zinc/27/18/51/1170271851.db2.gz GNZRUNZUNKPJEY-UHFFFAOYSA-N 0 0 176.223 0.825 20 30 ACEDRN N#CCCn1ncc2n[nH]cc2c1=O 1329632227 1170272149 /nfs/dbraw/zinc/27/21/49/1170272149.db2.gz KHUZMKNIDCYBJH-UHFFFAOYSA-N 0 0 189.178 0.033 20 30 ACEDRN CC(C)(NC(=O)CC#N)c1ncc[nH]1 1329676535 1170272322 /nfs/dbraw/zinc/27/23/22/1170272322.db2.gz PJZXHVUYTYNNAY-UHFFFAOYSA-N 0 0 192.222 0.675 20 30 ACEDRN C[C@H](O)c1cn(CCCC#N)nn1 1330037071 1170273706 /nfs/dbraw/zinc/27/37/06/1170273706.db2.gz QBOBWCGQEKNEMV-ZETCQYMHSA-N 0 0 180.211 0.635 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1nncn1C 1329926883 1170273763 /nfs/dbraw/zinc/27/37/63/1170273763.db2.gz XHJVCMPNDRYPQX-JGVFFNPUSA-N 0 0 196.254 0.013 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1nncn1C 1329926882 1170273864 /nfs/dbraw/zinc/27/38/64/1170273864.db2.gz XHJVCMPNDRYPQX-HTQZYQBOSA-N 0 0 196.254 0.013 20 30 ACEDRN C[C@@H](O)c1cn(CCCC#N)nn1 1330037070 1170274129 /nfs/dbraw/zinc/27/41/29/1170274129.db2.gz QBOBWCGQEKNEMV-SSDOTTSWSA-N 0 0 180.211 0.635 20 30 ACEDRN C#CCN(Cc1nc[nH]n1)C1CC1 1329894722 1170274685 /nfs/dbraw/zinc/27/46/85/1170274685.db2.gz KPOTUSBUDDGGMX-UHFFFAOYSA-N 0 0 176.223 0.402 20 30 ACEDRN Cn1ncnc1N1CCC(C#N)CC1 1329963039 1170275142 /nfs/dbraw/zinc/27/51/42/1170275142.db2.gz BZTUNARYXMPCQA-UHFFFAOYSA-N 0 0 191.238 0.555 20 30 ACEDRN Cc1nc[nH]c1C(=O)N(C)CC#N 1329833833 1170275632 /nfs/dbraw/zinc/27/56/32/1170275632.db2.gz KYKOWPBSSGNXFC-UHFFFAOYSA-N 0 0 178.195 0.314 20 30 ACEDRN N#CCCCC(=O)OCc1nc[nH]n1 1330220035 1170276242 /nfs/dbraw/zinc/27/62/42/1170276242.db2.gz RGDFIYRCPDFPDG-UHFFFAOYSA-N 0 0 194.194 0.542 20 30 ACEDRN C#CCN1NC(=O)C2(CCC2)CC1=O 1330068453 1170276248 /nfs/dbraw/zinc/27/62/48/1170276248.db2.gz ZFMONPHPXIMTKO-UHFFFAOYSA-N 0 0 192.218 0.053 20 30 ACEDRN N#CCCCC(=O)N1CC[C@@H](CO)C1 1330069093 1170277193 /nfs/dbraw/zinc/27/71/93/1170277193.db2.gz GAMYSEVQJWRKIK-SECBINFHSA-N 0 0 196.250 0.521 20 30 ACEDRN N#CCCCC(=O)N1CC[C@H](CO)C1 1330069094 1170277477 /nfs/dbraw/zinc/27/74/77/1170277477.db2.gz GAMYSEVQJWRKIK-VIFPVBQESA-N 0 0 196.250 0.521 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1cnccn1 1330261607 1170277975 /nfs/dbraw/zinc/27/79/75/1170277975.db2.gz NNELFQXPEDBFSW-SSDOTTSWSA-N 0 0 190.206 0.567 20 30 ACEDRN CON=CC(=O)NC/C=C/C1CC1 1330462876 1170279041 /nfs/dbraw/zinc/27/90/41/1170279041.db2.gz YOXNNWRMZHXTII-GHCHQBRISA-N 0 0 182.223 0.701 20 30 ACEDRN COCC#CC(=O)NCCC1CCC1 1330297065 1170279110 /nfs/dbraw/zinc/27/91/10/1170279110.db2.gz FQMZMYFSHIPBSM-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCN(CC#CC)Cc1nc[nH]n1 1330548511 1170279317 /nfs/dbraw/zinc/27/93/17/1170279317.db2.gz YMQMNMWWIZSCJI-UHFFFAOYSA-N 0 0 188.234 0.263 20 30 ACEDRN CCn1ncnc1CNCCC#N 1330579474 1170279526 /nfs/dbraw/zinc/27/95/26/1170279526.db2.gz YIKDCRJTSOUHLL-UHFFFAOYSA-N 0 0 179.227 0.301 20 30 ACEDRN C=C(Cl)CNC(=O)C#CCOC 1330468299 1170279557 /nfs/dbraw/zinc/27/95/57/1170279557.db2.gz RWZXCTFRJKSALF-UHFFFAOYSA-N 0 0 187.626 0.505 20 30 ACEDRN C=C(CO)C(=O)NCCC1CCC1 1330297681 1170279817 /nfs/dbraw/zinc/27/98/17/1170279817.db2.gz JQQLSCZIUPMQBP-UHFFFAOYSA-N 0 0 183.251 0.841 20 30 ACEDRN N#CC1CN(C(=O)c2csnn2)C1 1330462240 1170279890 /nfs/dbraw/zinc/27/98/90/1170279890.db2.gz YFCXLPFYSBHCLV-UHFFFAOYSA-N 0 0 194.219 0.134 20 30 ACEDRN Cc1nc(C(=O)N(C)CC#N)c(C)o1 1330335544 1170280071 /nfs/dbraw/zinc/28/00/71/1170280071.db2.gz ZDASHQXXAKOQOA-UHFFFAOYSA-N 0 0 193.206 0.887 20 30 ACEDRN N#CC1CN(C(=O)CCCCO)C1 1330578808 1170280297 /nfs/dbraw/zinc/28/02/97/1170280297.db2.gz SZEYAPAENQGHED-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN CON=CC(=O)NC/C=C\C1CC1 1330462877 1170280682 /nfs/dbraw/zinc/28/06/82/1170280682.db2.gz YOXNNWRMZHXTII-WXYQSUGSSA-N 0 0 182.223 0.701 20 30 ACEDRN C[C@@H](CC#N)NCCc1cn[nH]n1 1330670936 1170282552 /nfs/dbraw/zinc/28/25/52/1170282552.db2.gz JKWFNVCYEYHVDO-ZETCQYMHSA-N 0 0 179.227 0.239 20 30 ACEDRN C=C[C@H](COC)NCc1ccon1 1330610042 1170282624 /nfs/dbraw/zinc/28/26/24/1170282624.db2.gz PSXLIEHTOIUMMZ-MRVPVSSYSA-N 0 0 182.223 0.965 20 30 ACEDRN C#CCOCCn1ncc(C)cc1=O 1330670044 1170282750 /nfs/dbraw/zinc/28/27/50/1170282750.db2.gz XGNITIRVSAKBDB-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN COCC#CC(=O)Nc1nc(C)c[nH]1 1330681477 1170282831 /nfs/dbraw/zinc/28/28/31/1170282831.db2.gz HJTVZUFKWSJYIJ-UHFFFAOYSA-N 0 0 193.206 0.306 20 30 ACEDRN C[C@H](CC#N)NCCc1cn[nH]n1 1330670935 1170282893 /nfs/dbraw/zinc/28/28/93/1170282893.db2.gz JKWFNVCYEYHVDO-SSDOTTSWSA-N 0 0 179.227 0.239 20 30 ACEDRN COCC#CC(=O)N1CCC[C@@H](C)C1 1330704747 1170283155 /nfs/dbraw/zinc/28/31/55/1170283155.db2.gz OZBFPCUITMFQSD-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN C=C[C@@H](COC)NCc1ccon1 1330610043 1170283255 /nfs/dbraw/zinc/28/32/55/1170283255.db2.gz PSXLIEHTOIUMMZ-QMMMGPOBSA-N 0 0 182.223 0.965 20 30 ACEDRN C#CCOCCC(=O)NOC(C)C 1330660285 1170283554 /nfs/dbraw/zinc/28/35/54/1170283554.db2.gz XHZIHMAPWURRHG-UHFFFAOYSA-N 0 0 185.223 0.483 20 30 ACEDRN CC[C@@H]1C[C@H]1CNC(=O)C=NOC 1330696480 1170283741 /nfs/dbraw/zinc/28/37/41/1170283741.db2.gz SWAOVMDQFWHDCJ-SFYZADRCSA-N 0 0 184.239 0.781 20 30 ACEDRN CC[C@H](O)c1cn(CC#N)nn1 1330751098 1170284390 /nfs/dbraw/zinc/28/43/90/1170284390.db2.gz ZLODEILKSLDJKX-ZETCQYMHSA-N 0 0 166.184 0.245 20 30 ACEDRN CCCN(CC)C(=O)C#CCOC 1330725161 1170284860 /nfs/dbraw/zinc/28/48/60/1170284860.db2.gz QJBLWWQLGRNWGT-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C=C[C@@H](C)NC(=O)C#CCOC 1331074226 1170284990 /nfs/dbraw/zinc/28/49/90/1170284990.db2.gz WHGQNFUVLXOMLF-MRVPVSSYSA-N 0 0 167.208 0.327 20 30 ACEDRN C[C@@H]1COCC1N=Nc1ccncn1 1330877856 1170285000 /nfs/dbraw/zinc/28/50/00/1170285000.db2.gz XZSSOWREJHJISH-SSDOTTSWSA-N 0 0 192.222 0.911 20 30 ACEDRN COCC#CC(=O)NCC1(C)CC1 1331038083 1170285558 /nfs/dbraw/zinc/28/55/58/1170285558.db2.gz VJLAFRRZEYNLLN-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN COCC#CC(=O)NCCSC 1330885920 1170285720 /nfs/dbraw/zinc/28/57/20/1170285720.db2.gz IDPBMFZWNLNTNI-UHFFFAOYSA-N 0 0 187.264 0.115 20 30 ACEDRN COCC#CC(=O)NCC1=CCCC1 1330966894 1170285778 /nfs/dbraw/zinc/28/57/78/1170285778.db2.gz USDFQTVONYNPHN-UHFFFAOYSA-N 0 0 193.246 0.863 20 30 ACEDRN C=CCONC(=O)NC1(C)CC1 1330863875 1170285815 /nfs/dbraw/zinc/28/58/15/1170285815.db2.gz BOWRXQLHEFBAIG-UHFFFAOYSA-N 0 0 170.212 0.956 20 30 ACEDRN N#CCCCC(=O)NC[C@H]1C[C@H](O)C1 1330925932 1170285817 /nfs/dbraw/zinc/28/58/17/1170285817.db2.gz ZNBASZAQPQYBEF-KYZUINATSA-N 0 0 196.250 0.567 20 30 ACEDRN CCN(CC1CC1)C(=O)C#CCOC 1330877230 1170285890 /nfs/dbraw/zinc/28/58/90/1170285890.db2.gz LPVZIGTWJHJJOK-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)OCC#C 1330889056 1170286131 /nfs/dbraw/zinc/28/61/31/1170286131.db2.gz YNIPMOOVPKABFO-JTQLQIEISA-N 0 0 193.246 0.554 20 30 ACEDRN C[C@H]1COCC1N=Nc1ccncn1 1330877857 1170286298 /nfs/dbraw/zinc/28/62/98/1170286298.db2.gz XZSSOWREJHJISH-ZETCQYMHSA-N 0 0 192.222 0.911 20 30 ACEDRN C=C[C@H](C)NC(=O)C#CCOC 1331074227 1170286332 /nfs/dbraw/zinc/28/63/32/1170286332.db2.gz WHGQNFUVLXOMLF-QMMMGPOBSA-N 0 0 167.208 0.327 20 30 ACEDRN N#CC1(C(=O)NC/C=C\CO)CCC1 1330922751 1170286420 /nfs/dbraw/zinc/28/64/20/1170286420.db2.gz VJSPEYUPCWVDKL-UPHRSURJSA-N 0 0 194.234 0.345 20 30 ACEDRN CCN(CCO)N=C1COC[C@@H]1C 1330882056 1170286620 /nfs/dbraw/zinc/28/66/20/1170286620.db2.gz BCBPWHMJVARCMY-QMMMGPOBSA-N 0 0 186.255 0.323 20 30 ACEDRN CCN(CCO)N=C1COC[C@H]1C 1330882055 1170286631 /nfs/dbraw/zinc/28/66/31/1170286631.db2.gz BCBPWHMJVARCMY-MRVPVSSYSA-N 0 0 186.255 0.323 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)OCC#C 1330889058 1170286784 /nfs/dbraw/zinc/28/67/84/1170286784.db2.gz YNIPMOOVPKABFO-SNVBAGLBSA-N 0 0 193.246 0.554 20 30 ACEDRN N#CC1(C(=O)NC/C=C/CO)CCC1 1330922747 1170287087 /nfs/dbraw/zinc/28/70/87/1170287087.db2.gz VJSPEYUPCWVDKL-OWOJBTEDSA-N 0 0 194.234 0.345 20 30 ACEDRN CC(=O)CN1CCN(CCC#N)CC1 1331127455 1170287702 /nfs/dbraw/zinc/28/77/02/1170287702.db2.gz MXOOSSWBORLVHK-UHFFFAOYSA-N 0 0 195.266 0.107 20 30 ACEDRN COCC#CC(=O)N1CCCCC1 1331135251 1170288301 /nfs/dbraw/zinc/28/83/01/1170288301.db2.gz LQUFOXUYRBROBV-UHFFFAOYSA-N 0 0 181.235 0.649 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N1CC[C@H]1C 1331259171 1170289320 /nfs/dbraw/zinc/28/93/20/1170289320.db2.gz ZSUCPPUPEPNGTR-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN C[C@H](O)CN(C)N=C1COC[C@@H]1C 1331329745 1170289537 /nfs/dbraw/zinc/28/95/37/1170289537.db2.gz GBGYUIIYIRAOKJ-YUMQZZPRSA-N 0 0 186.255 0.321 20 30 ACEDRN C[C@@H]1COCC1=NN(C)C[C@@H](C)O 1331329741 1170289849 /nfs/dbraw/zinc/28/98/49/1170289849.db2.gz GBGYUIIYIRAOKJ-HTQZYQBOSA-N 0 0 186.255 0.321 20 30 ACEDRN C#CCNN=C1COC[C@@H]1C 1331330971 1170290185 /nfs/dbraw/zinc/29/01/85/1170290185.db2.gz UJIQLVKGCAAYIA-ZETCQYMHSA-N 0 0 152.197 0.232 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N1CC[C@@H]1C 1331259189 1170290285 /nfs/dbraw/zinc/29/02/85/1170290285.db2.gz ZSUCPPUPEPNGTR-IUCAKERBSA-N 0 0 198.266 0.991 20 30 ACEDRN C#CCNN=C1COC[C@H]1C 1331330970 1170290518 /nfs/dbraw/zinc/29/05/18/1170290518.db2.gz UJIQLVKGCAAYIA-SSDOTTSWSA-N 0 0 152.197 0.232 20 30 ACEDRN C=CCCONC(=O)C#CCOC 1331282999 1170290587 /nfs/dbraw/zinc/29/05/87/1170290587.db2.gz SXYAHBLNBWLXIG-UHFFFAOYSA-N 0 0 183.207 0.260 20 30 ACEDRN C[C@@H](O)CN(C)N=C1COC[C@@H]1C 1331329742 1170290845 /nfs/dbraw/zinc/29/08/45/1170290845.db2.gz GBGYUIIYIRAOKJ-JGVFFNPUSA-N 0 0 186.255 0.321 20 30 ACEDRN C=C[C@H](COC)NC(=O)N1CC[C@H]1C 1331259190 1170291113 /nfs/dbraw/zinc/29/11/13/1170291113.db2.gz ZSUCPPUPEPNGTR-RKDXNWHRSA-N 0 0 198.266 0.991 20 30 ACEDRN C=C[C@H](COC)NC(=O)N1CC[C@@H]1C 1331259172 1170291336 /nfs/dbraw/zinc/29/13/36/1170291336.db2.gz ZSUCPPUPEPNGTR-DTWKUNHWSA-N 0 0 198.266 0.991 20 30 ACEDRN CCN(CC#N)C(=O)c1ncccn1 1331244405 1170291412 /nfs/dbraw/zinc/29/14/12/1170291412.db2.gz KGQCFTDBGGGNFV-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN C[C@H](O)CN(C)N=C1COC[C@H]1C 1331329744 1170291594 /nfs/dbraw/zinc/29/15/94/1170291594.db2.gz GBGYUIIYIRAOKJ-SFYZADRCSA-N 0 0 186.255 0.321 20 30 ACEDRN CCO[C@H](C(=O)NCCC#N)C1CC1 1331715192 1170292781 /nfs/dbraw/zinc/29/27/81/1170292781.db2.gz DDWWJAQICPMFAC-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)Cn1ccc(C(=O)NO)n1 1331583064 1170293268 /nfs/dbraw/zinc/29/32/68/1170293268.db2.gz ZKEBFXSMQOYNIY-UHFFFAOYSA-N 0 0 183.211 0.658 20 30 ACEDRN O=C1OCCN1N=Cc1csnn1 1331723028 1170293528 /nfs/dbraw/zinc/29/35/28/1170293528.db2.gz PQQFCLMDBFTBPJ-UHFFFAOYSA-N 0 0 198.207 0.324 20 30 ACEDRN CCO[C@@H](C(=O)NCCC#N)C1CC1 1331715190 1170294304 /nfs/dbraw/zinc/29/43/04/1170294304.db2.gz DDWWJAQICPMFAC-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C1CN(C(=O)c2ccn(CC)n2)C1 1331869513 1170295729 /nfs/dbraw/zinc/29/57/29/1170295729.db2.gz UHVUDKMOWXJXDW-UHFFFAOYSA-N 0 0 191.234 0.915 20 30 ACEDRN C=C1CN(C(=O)CCc2nnc[nH]2)C1 1331885811 1170296251 /nfs/dbraw/zinc/29/62/51/1170296251.db2.gz ALJWGODSTYLCEQ-UHFFFAOYSA-N 0 0 192.222 0.136 20 30 ACEDRN N#CCNC(=O)C1(F)CCOCC1 1331866769 1170296786 /nfs/dbraw/zinc/29/67/86/1170296786.db2.gz UJTWJIDJONKOLH-UHFFFAOYSA-N 0 0 186.186 0.145 20 30 ACEDRN N#CCn1cc(CC2(O)CCC2)nn1 1331857283 1170296793 /nfs/dbraw/zinc/29/67/93/1170296793.db2.gz VUGGEULWSXXQLL-UHFFFAOYSA-N 0 0 192.222 0.259 20 30 ACEDRN C=CC[S@@](=O)Cc1noc(C)n1 1332023092 1170298184 /nfs/dbraw/zinc/29/81/84/1170298184.db2.gz UXAIQXXENSRPRW-GFCCVEGCSA-N 0 0 186.236 0.813 20 30 ACEDRN C=CCn1nnnc1N(C)CC1CC1 1332048339 1170298346 /nfs/dbraw/zinc/29/83/46/1170298346.db2.gz CWINRXDDZOVVJH-UHFFFAOYSA-N 0 0 193.254 0.705 20 30 ACEDRN C=CCn1nnnc1N1CCCCC1 1332079510 1170298455 /nfs/dbraw/zinc/29/84/55/1170298455.db2.gz ZXEZRTSMBIENCI-UHFFFAOYSA-N 0 0 193.254 0.849 20 30 ACEDRN C=CCONC(=O)c1cc(CO)on1 1332143935 1170298580 /nfs/dbraw/zinc/29/85/80/1170298580.db2.gz SPWRSFWWDULKHB-UHFFFAOYSA-N 0 0 198.178 0.014 20 30 ACEDRN C=CC[S@](=O)Cc1noc(C)n1 1332023096 1170298701 /nfs/dbraw/zinc/29/87/01/1170298701.db2.gz UXAIQXXENSRPRW-LBPRGKRZSA-N 0 0 186.236 0.813 20 30 ACEDRN N#CCCCNC(=O)CC1COC1 1332068538 1170298874 /nfs/dbraw/zinc/29/88/74/1170298874.db2.gz IZRNOAQHTMBHRH-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C=CC[S@@](=O)[C@@H](C)c1nncn1C 1332060741 1170298902 /nfs/dbraw/zinc/29/89/02/1170298902.db2.gz LWKMCMRHSQGLQC-WPPNPWJKSA-N 0 0 199.279 0.811 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC1COC1 1332084594 1170299009 /nfs/dbraw/zinc/29/90/09/1170299009.db2.gz QGKQINNHXRQEPN-SSDOTTSWSA-N 0 0 167.208 0.161 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1(C(C)=O)CC1 1332148803 1170299019 /nfs/dbraw/zinc/29/90/19/1170299019.db2.gz OIXRHOUQBNJHFW-VIFPVBQESA-N 0 0 197.234 0.161 20 30 ACEDRN O=C(CCc1cncs1)NO 1332030369 1170299031 /nfs/dbraw/zinc/29/90/31/1170299031.db2.gz NQEFMJAHGAHFOQ-UHFFFAOYSA-N 0 0 172.209 0.581 20 30 ACEDRN C=CC[S@@](=O)[C@H](C)c1nncn1C 1332060739 1170299492 /nfs/dbraw/zinc/29/94/92/1170299492.db2.gz LWKMCMRHSQGLQC-FUXBKTLASA-N 0 0 199.279 0.811 20 30 ACEDRN C#C[C@H](C)NC(=O)CC1COC1 1332084597 1170299698 /nfs/dbraw/zinc/29/96/98/1170299698.db2.gz QGKQINNHXRQEPN-ZETCQYMHSA-N 0 0 167.208 0.161 20 30 ACEDRN COCC#CC(=O)N1CCC[C@H]2C[C@H]21 1332113860 1170299795 /nfs/dbraw/zinc/29/97/95/1170299795.db2.gz NFAPCVNWKAJIEI-VHSXEESVSA-N 0 0 193.246 0.647 20 30 ACEDRN COCC#CC(=O)N1CCC[C@@H]2C[C@@H]21 1332113861 1170299824 /nfs/dbraw/zinc/29/98/24/1170299824.db2.gz NFAPCVNWKAJIEI-ZJUUUORDSA-N 0 0 193.246 0.647 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1(C(C)=O)CC1 1332148802 1170299921 /nfs/dbraw/zinc/29/99/21/1170299921.db2.gz OIXRHOUQBNJHFW-SECBINFHSA-N 0 0 197.234 0.161 20 30 ACEDRN C=CC[S@](=O)[C@@H](C)c1nncn1C 1332060738 1170299966 /nfs/dbraw/zinc/29/99/66/1170299966.db2.gz LWKMCMRHSQGLQC-CPFSXVBKSA-N 0 0 199.279 0.811 20 30 ACEDRN C=CC[S@](=O)[C@H](C)c1nncn1C 1332060740 1170300078 /nfs/dbraw/zinc/30/00/78/1170300078.db2.gz LWKMCMRHSQGLQC-UHLUBPPHSA-N 0 0 199.279 0.811 20 30 ACEDRN N#CCCS(=O)(=O)Cc1cn[nH]c1 1332034955 1170300365 /nfs/dbraw/zinc/30/03/65/1170300365.db2.gz PSYJUKLWBABIQQ-UHFFFAOYSA-N 0 0 199.235 0.238 20 30 ACEDRN Cc1nocc1NC(=O)CC#N 1332225239 1170300779 /nfs/dbraw/zinc/30/07/79/1170300779.db2.gz QZRYDEDPZYIBJK-UHFFFAOYSA-N 0 0 165.152 0.835 20 30 ACEDRN C=C[C@H](C)NC(=O)CCc1nnc[nH]1 1332226964 1170300825 /nfs/dbraw/zinc/30/08/25/1170300825.db2.gz WQUKHOUAZWCKRW-ZETCQYMHSA-N 0 0 194.238 0.428 20 30 ACEDRN C=C[C@@H](C)NC(=O)NC[C@@H]1CCOC1 1332226327 1170301172 /nfs/dbraw/zinc/30/11/72/1170301172.db2.gz NWKGBJHNGKZJGZ-BDAKNGLRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(CO)C(=O)NCc1ccns1 1332195184 1170301266 /nfs/dbraw/zinc/30/12/66/1170301266.db2.gz FFOOGRNXMATSAS-UHFFFAOYSA-N 0 0 198.247 0.308 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1(C(C)=O)CC1 1332176076 1170301275 /nfs/dbraw/zinc/30/12/75/1170301275.db2.gz UHGNOMJZYNAHFU-MRVPVSSYSA-N 0 0 194.234 0.774 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCc1nnc[nH]1 1332226963 1170301454 /nfs/dbraw/zinc/30/14/54/1170301454.db2.gz WQUKHOUAZWCKRW-SSDOTTSWSA-N 0 0 194.238 0.428 20 30 ACEDRN C=C[C@@H](C)NC(=O)NC[C@H]1CCOC1 1332226330 1170301780 /nfs/dbraw/zinc/30/17/80/1170301780.db2.gz NWKGBJHNGKZJGZ-RKDXNWHRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CCC(=O)CC1 1332282866 1170302045 /nfs/dbraw/zinc/30/20/45/1170302045.db2.gz CEWWDURIMQKULP-SECBINFHSA-N 0 0 197.234 0.161 20 30 ACEDRN CO[C@]1(C(=O)NO)CCSC1 1332724135 1170309000 /nfs/dbraw/zinc/30/90/00/1170309000.db2.gz JOJOANXPWXCDTE-ZCFIWIBFSA-N 0 0 177.225 0.014 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CCC(=O)CC1 1332282869 1170302297 /nfs/dbraw/zinc/30/22/97/1170302297.db2.gz CEWWDURIMQKULP-VIFPVBQESA-N 0 0 197.234 0.161 20 30 ACEDRN CC(=O)C1(NC(=O)CCCC#N)CC1 1332174809 1170302395 /nfs/dbraw/zinc/30/23/95/1170302395.db2.gz HYNXUMQZUCMNMC-UHFFFAOYSA-N 0 0 194.234 0.918 20 30 ACEDRN C=C[C@H](C)NC(=O)NC[C@@H]1CCOC1 1332226329 1170302664 /nfs/dbraw/zinc/30/26/64/1170302664.db2.gz NWKGBJHNGKZJGZ-IUCAKERBSA-N 0 0 198.266 0.897 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1(C(C)=O)CC1 1332176078 1170302738 /nfs/dbraw/zinc/30/27/38/1170302738.db2.gz UHGNOMJZYNAHFU-QMMMGPOBSA-N 0 0 194.234 0.774 20 30 ACEDRN C=C[C@H](C)NC(=O)NC[C@H]1CCOC1 1332226328 1170303187 /nfs/dbraw/zinc/30/31/87/1170303187.db2.gz NWKGBJHNGKZJGZ-DTWKUNHWSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CC[C@@H](C)C1 1332388368 1170304041 /nfs/dbraw/zinc/30/40/41/1170304041.db2.gz VWTKBVUCDRTLIT-APPZFPTMSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@@H]1CC(N=Nc2ccn(C)n2)CO1 1332318314 1170304237 /nfs/dbraw/zinc/30/42/37/1170304237.db2.gz LNCZIDWCDPXEDM-SSDOTTSWSA-N 0 0 194.238 0.997 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CC[C@@H](C)C1 1332388375 1170304265 /nfs/dbraw/zinc/30/42/65/1170304265.db2.gz VWTKBVUCDRTLIT-VXNVDRBHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CC[C@H](C)C1 1332388369 1170304570 /nfs/dbraw/zinc/30/45/70/1170304570.db2.gz VWTKBVUCDRTLIT-CBAPKCEASA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CC[C@H](C)C1 1332388372 1170304748 /nfs/dbraw/zinc/30/47/48/1170304748.db2.gz VWTKBVUCDRTLIT-IONNQARKSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@H]1CC(N=Nc2ccn(C)n2)CO1 1332318315 1170305586 /nfs/dbraw/zinc/30/55/86/1170305586.db2.gz LNCZIDWCDPXEDM-ZETCQYMHSA-N 0 0 194.238 0.997 20 30 ACEDRN Cc1c(Cl)c(C(=O)NO)nn1C 1332493253 1170306640 /nfs/dbraw/zinc/30/66/40/1170306640.db2.gz PNGXDRDNOXOTMX-UHFFFAOYSA-N 0 0 189.602 0.501 20 30 ACEDRN C[C@@H](Cc1cnn(C)c1)C(=O)NO 1332493061 1170306745 /nfs/dbraw/zinc/30/67/45/1170306745.db2.gz NJEPUMLRERMMIS-LURJTMIESA-N 0 0 183.211 0.104 20 30 ACEDRN C=CCn1nnnc1N(CC)CC#N 1332474750 1170306764 /nfs/dbraw/zinc/30/67/64/1170306764.db2.gz XHWCSZBCJLQEBC-UHFFFAOYSA-N 0 0 192.226 0.209 20 30 ACEDRN C#CCN(C)c1nnnn1CC(=C)C 1332487330 1170307007 /nfs/dbraw/zinc/30/70/07/1170307007.db2.gz NUCZFWWBFWCOBQ-UHFFFAOYSA-N 0 0 191.238 0.319 20 30 ACEDRN CC#CCN(C)c1nnnn1CC 1332479975 1170307825 /nfs/dbraw/zinc/30/78/25/1170307825.db2.gz RUBZDUCKDFPHGO-UHFFFAOYSA-N 0 0 179.227 0.153 20 30 ACEDRN C[C@H](Cc1cnn(C)c1)C(=O)NO 1332493062 1170307925 /nfs/dbraw/zinc/30/79/25/1170307925.db2.gz NJEPUMLRERMMIS-ZCFIWIBFSA-N 0 0 183.211 0.104 20 30 ACEDRN C#CCN(C)c1nnnn1C(C)C 1332474557 1170308351 /nfs/dbraw/zinc/30/83/51/1170308351.db2.gz UCJALXUOUWWWSQ-UHFFFAOYSA-N 0 0 179.227 0.323 20 30 ACEDRN CN(CCC#N)Cc1nncs1 1332653699 1170308588 /nfs/dbraw/zinc/30/85/88/1170308588.db2.gz PWZRZWYNULNHST-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN COCC#CC(=O)NC[C@H]1C=CCC1 1332753586 1170308741 /nfs/dbraw/zinc/30/87/41/1170308741.db2.gz ZWSQVGANCCCVAY-JTQLQIEISA-N 0 0 193.246 0.719 20 30 ACEDRN CC(=O)C1(NC(=O)[C@H](C)C#N)CC1 1332629334 1170308808 /nfs/dbraw/zinc/30/88/08/1170308808.db2.gz LGQNPHDMLWRETO-ZCFIWIBFSA-N 0 0 180.207 0.384 20 30 ACEDRN C=C1CN(C(=O)[C@]2(F)CCOC2)C1 1332688554 1170308880 /nfs/dbraw/zinc/30/88/80/1170308880.db2.gz KVNBFGWVFYZCEL-VIFPVBQESA-N 0 0 185.198 0.513 20 30 ACEDRN O=C(NO)[C@@H]1CCc2ncncc2C1 1332508107 1170309443 /nfs/dbraw/zinc/30/94/43/1170309443.db2.gz ZULKVMIFJVHVGH-ZCFIWIBFSA-N 0 0 193.206 0.087 20 30 ACEDRN C=C1CN(C(=O)[C@@]2(F)CCOC2)C1 1332688553 1170310062 /nfs/dbraw/zinc/31/00/62/1170310062.db2.gz KVNBFGWVFYZCEL-SECBINFHSA-N 0 0 185.198 0.513 20 30 ACEDRN C=C1CN(C(=O)Cc2cc[nH]n2)C1 1332689385 1170310080 /nfs/dbraw/zinc/31/00/80/1170310080.db2.gz WYDDYUQQYLGOME-UHFFFAOYSA-N 0 0 177.207 0.351 20 30 ACEDRN CN(CC#N)c1nnnn1CC1CC1 1332520727 1170310136 /nfs/dbraw/zinc/31/01/36/1170310136.db2.gz QMIZAJQWXBFKJO-UHFFFAOYSA-N 0 0 192.226 0.043 20 30 ACEDRN C=CCn1nnnc1N1CCCC1 1332525206 1170310179 /nfs/dbraw/zinc/31/01/79/1170310179.db2.gz JNKWQCMFWZNRGV-UHFFFAOYSA-N 0 0 179.227 0.459 20 30 ACEDRN CC#CCN(C)C(=O)NC1CC1 1332508113 1170310225 /nfs/dbraw/zinc/31/02/25/1170310225.db2.gz TYAMRZPVAJTGJP-UHFFFAOYSA-N 0 0 166.224 0.814 20 30 ACEDRN O=C(NO)[C@H]1CCc2ncncc2C1 1332508106 1170310806 /nfs/dbraw/zinc/31/08/06/1170310806.db2.gz ZULKVMIFJVHVGH-LURJTMIESA-N 0 0 193.206 0.087 20 30 ACEDRN CC(=O)C1(NC(=O)[C@@H](C)C#N)CC1 1332629333 1170310939 /nfs/dbraw/zinc/31/09/39/1170310939.db2.gz LGQNPHDMLWRETO-LURJTMIESA-N 0 0 180.207 0.384 20 30 ACEDRN COCC#CC(=O)NC[C@@H]1C=CCC1 1332753587 1170311100 /nfs/dbraw/zinc/31/11/00/1170311100.db2.gz ZWSQVGANCCCVAY-SNVBAGLBSA-N 0 0 193.246 0.719 20 30 ACEDRN C=C1CN(C(=O)c2nccnc2C)C1 1332688599 1170311162 /nfs/dbraw/zinc/31/11/62/1170311162.db2.gz MRFPRQZIEXMGLC-UHFFFAOYSA-N 0 0 189.218 0.797 20 30 ACEDRN CO[C@@]1(C(=O)NO)CCSC1 1332724128 1170312041 /nfs/dbraw/zinc/31/20/41/1170312041.db2.gz JOJOANXPWXCDTE-LURJTMIESA-N 0 0 177.225 0.014 20 30 ACEDRN C=C(C)Cn1nnnc1N(C)CC#N 1332945053 1170312377 /nfs/dbraw/zinc/31/23/77/1170312377.db2.gz UVQDOTOECQVVKM-UHFFFAOYSA-N 0 0 192.226 0.209 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCC(F)F 1332906776 1170312497 /nfs/dbraw/zinc/31/24/97/1170312497.db2.gz QJOYVDUGKQLVID-LURJTMIESA-N 0 0 193.193 0.695 20 30 ACEDRN C#CCN(C)c1nnnn1C1(C)CC1 1332988836 1170313185 /nfs/dbraw/zinc/31/31/85/1170313185.db2.gz OBQCKEWICFTPKS-UHFFFAOYSA-N 0 0 191.238 0.252 20 30 ACEDRN CCn1nnnc1N1CC(C)(C#N)C1 1332944205 1170313414 /nfs/dbraw/zinc/31/34/14/1170313414.db2.gz LNPFZDPZNVFKJL-UHFFFAOYSA-N 0 0 192.226 0.043 20 30 ACEDRN C=CCN(C)c1nnnn1CC(C)C 1332933865 1170314016 /nfs/dbraw/zinc/31/40/16/1170314016.db2.gz VWMPNEPTNSYBKF-UHFFFAOYSA-N 0 0 195.270 0.951 20 30 ACEDRN C#CCN(CC)c1nnnn1C1CC1 1332959174 1170314031 /nfs/dbraw/zinc/31/40/31/1170314031.db2.gz XXEODAJDOZXLGG-UHFFFAOYSA-N 0 0 191.238 0.468 20 30 ACEDRN C#CCN(C(=O)C#CCOC)C(C)C 1332926604 1170314347 /nfs/dbraw/zinc/31/43/47/1170314347.db2.gz SLDVGYZRFMTJMQ-UHFFFAOYSA-N 0 0 193.246 0.506 20 30 ACEDRN C=CCn1nnnc1N1C[C@H]2C[C@H]2C1 1332939791 1170314416 /nfs/dbraw/zinc/31/44/16/1170314416.db2.gz OHTASROSCZORFS-OCAPTIKFSA-N 0 0 191.238 0.315 20 30 ACEDRN C=CCNC(=O)c1c(CO)noc1C 1332860505 1170314865 /nfs/dbraw/zinc/31/48/65/1170314865.db2.gz BILAIWXDKBTLQI-UHFFFAOYSA-N 0 0 196.206 0.391 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCC(F)F 1332906777 1170315153 /nfs/dbraw/zinc/31/51/53/1170315153.db2.gz QJOYVDUGKQLVID-ZCFIWIBFSA-N 0 0 193.193 0.695 20 30 ACEDRN C=C[C@@H](COC)NCc1ncnn1C 1333001800 1170315459 /nfs/dbraw/zinc/31/54/59/1170315459.db2.gz ZOOMONYNANWLTK-QMMMGPOBSA-N 0 0 196.254 0.106 20 30 ACEDRN C=C[C@H](COC)NCc1ncnn1C 1333001798 1170315961 /nfs/dbraw/zinc/31/59/61/1170315961.db2.gz ZOOMONYNANWLTK-MRVPVSSYSA-N 0 0 196.254 0.106 20 30 ACEDRN CN(Cc1ncc[nH]1)C[C@H](O)CC#N 1333026883 1170316084 /nfs/dbraw/zinc/31/60/84/1170316084.db2.gz FIMCHPFAVIYFNS-MRVPVSSYSA-N 0 0 194.238 0.116 20 30 ACEDRN N#CCCCn1cc(CCO)nn1 1333057148 1170316086 /nfs/dbraw/zinc/31/60/86/1170316086.db2.gz WOMHIQASLVQJQF-UHFFFAOYSA-N 0 0 180.211 0.117 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nncs1 1333002021 1170316750 /nfs/dbraw/zinc/31/67/50/1170316750.db2.gz UOPDBEHDIVSJTF-SSDOTTSWSA-N 0 0 181.264 0.992 20 30 ACEDRN CN(CCC#N)C(=O)c1ncccn1 1333074212 1170316756 /nfs/dbraw/zinc/31/67/56/1170316756.db2.gz WDFYMOIRLBRJHK-UHFFFAOYSA-N 0 0 190.206 0.462 20 30 ACEDRN C[C@H](O)CCc1cn(CC#N)nn1 1333095684 1170316860 /nfs/dbraw/zinc/31/68/60/1170316860.db2.gz RMZYKTZIIZRYLJ-ZETCQYMHSA-N 0 0 180.211 0.115 20 30 ACEDRN N#CCn1cc(C2(O)CCC2)nn1 1333096198 1170316945 /nfs/dbraw/zinc/31/69/45/1170316945.db2.gz USSYJNZWLJSCTA-UHFFFAOYSA-N 0 0 178.195 0.173 20 30 ACEDRN C[C@@H](CC#N)NCc1cnon1 1333038386 1170316963 /nfs/dbraw/zinc/31/69/63/1170316963.db2.gz PXDHYRFPTRCZKA-LURJTMIESA-N 0 0 166.184 0.461 20 30 ACEDRN C=CCN(CCOC)CC[N+](=O)[O-] 1333012550 1170317030 /nfs/dbraw/zinc/31/70/30/1170317030.db2.gz JSBQYTMLGLRERI-UHFFFAOYSA-N 0 0 188.227 0.398 20 30 ACEDRN CN(CCC#N)C[C@H](O)CC#N 1333119040 1170317161 /nfs/dbraw/zinc/31/71/61/1170317161.db2.gz QAVZWOVYROCXET-MRVPVSSYSA-N 0 0 167.212 0.106 20 30 ACEDRN C#C[C@H](C)N(C)Cc1nncs1 1333002022 1170317448 /nfs/dbraw/zinc/31/74/48/1170317448.db2.gz UOPDBEHDIVSJTF-ZETCQYMHSA-N 0 0 181.264 0.992 20 30 ACEDRN C[C@@H](O)CCc1cn(CC#N)nn1 1333095683 1170318002 /nfs/dbraw/zinc/31/80/02/1170318002.db2.gz RMZYKTZIIZRYLJ-SSDOTTSWSA-N 0 0 180.211 0.115 20 30 ACEDRN N#CC1(NC(=O)Cc2c[nH]cn2)CC1 1333100972 1170318152 /nfs/dbraw/zinc/31/81/52/1170318152.db2.gz QEBHIEROAWWQRF-UHFFFAOYSA-N 0 0 190.206 0.125 20 30 ACEDRN C[C@H](CC#N)NCc1cnon1 1333038397 1170318186 /nfs/dbraw/zinc/31/81/86/1170318186.db2.gz PXDHYRFPTRCZKA-ZCFIWIBFSA-N 0 0 166.184 0.461 20 30 ACEDRN CC(=O)C1(NC(=O)C(C)(C)C#N)CC1 1333349832 1170322490 /nfs/dbraw/zinc/32/24/90/1170322490.db2.gz HVFVPAJSIJLSFT-UHFFFAOYSA-N 0 0 194.234 0.774 20 30 ACEDRN C[C@H](C(=O)NCC#N)c1cnccn1 1333254101 1170319003 /nfs/dbraw/zinc/31/90/03/1170319003.db2.gz QEZFUBCUKUDPSL-ZETCQYMHSA-N 0 0 190.206 0.220 20 30 ACEDRN N#CCCCNC(=O)Cc1c[nH]cn1 1333266209 1170319095 /nfs/dbraw/zinc/31/90/95/1170319095.db2.gz MRQRTJNKIHEACS-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN CN(Cc1c[nH]cn1)C[C@H](O)CC#N 1333147546 1170320066 /nfs/dbraw/zinc/32/00/66/1170320066.db2.gz NEEOSKDTCFZKFA-SECBINFHSA-N 0 0 194.238 0.116 20 30 ACEDRN Cc1nnn(N=Cc2cnon2)c1C 1333200428 1170320749 /nfs/dbraw/zinc/32/07/49/1170320749.db2.gz SGOOBORAQAEFOY-UHFFFAOYSA-N 0 0 192.182 0.160 20 30 ACEDRN C=CCn1nnnc1N(C)C1CC1 1333233791 1170320951 /nfs/dbraw/zinc/32/09/51/1170320951.db2.gz QLQUPGLUZYDPCX-UHFFFAOYSA-N 0 0 179.227 0.458 20 30 ACEDRN C[C@@H](C(=O)NCC#N)c1cnccn1 1333254100 1170321494 /nfs/dbraw/zinc/32/14/94/1170321494.db2.gz QEZFUBCUKUDPSL-SSDOTTSWSA-N 0 0 190.206 0.220 20 30 ACEDRN Cc1cnc(CNC(=O)CC#N)nc1 1333351348 1170322144 /nfs/dbraw/zinc/32/21/44/1170322144.db2.gz SZSOXLNJMWHFFV-UHFFFAOYSA-N 0 0 190.206 0.315 20 30 ACEDRN CN(CCC#N)Cc1cnon1 1333586230 1170323926 /nfs/dbraw/zinc/32/39/26/1170323926.db2.gz ICSHZMAIWNJQOW-UHFFFAOYSA-N 0 0 166.184 0.415 20 30 ACEDRN C=C(CO)C(=O)NCc1ocnc1C 1333555552 1170323944 /nfs/dbraw/zinc/32/39/44/1170323944.db2.gz MMOWWTFCEISCQD-UHFFFAOYSA-N 0 0 196.206 0.148 20 30 ACEDRN N#CCn1cc(Cn2ccnc2)nn1 1333501872 1170324297 /nfs/dbraw/zinc/32/42/97/1170324297.db2.gz ABRXDPULRMOUHO-UHFFFAOYSA-N 0 0 188.194 0.046 20 30 ACEDRN COCC#CC(=O)N1CC[C@@H](CF)C1 1333481924 1170324311 /nfs/dbraw/zinc/32/43/11/1170324311.db2.gz ILUWMLQVSGPHDT-VIFPVBQESA-N 0 0 199.225 0.454 20 30 ACEDRN N#CCn1cc(CSCCO)nn1 1333502752 1170324677 /nfs/dbraw/zinc/32/46/77/1170324677.db2.gz JITJMWONMXWDFQ-UHFFFAOYSA-N 0 0 198.251 0.027 20 30 ACEDRN C#C[C@H](C)N(C)CC[N+](=O)[O-] 1333486735 1170324771 /nfs/dbraw/zinc/32/47/71/1170324771.db2.gz OJTLHZKVALVHCB-ZETCQYMHSA-N 0 0 156.185 0.217 20 30 ACEDRN N#CCCCC(=O)N[C@H]1C[C@H](CO)C1 1333528176 1170325232 /nfs/dbraw/zinc/32/52/32/1170325232.db2.gz MSSGNMNASSTPIM-KYZUINATSA-N 0 0 196.250 0.567 20 30 ACEDRN C#C[C@@H](C)N(C)CC[N+](=O)[O-] 1333486734 1170326025 /nfs/dbraw/zinc/32/60/25/1170326025.db2.gz OJTLHZKVALVHCB-SSDOTTSWSA-N 0 0 156.185 0.217 20 30 ACEDRN COCC#CC(=O)N1CC[C@H](CF)C1 1333481922 1170326507 /nfs/dbraw/zinc/32/65/07/1170326507.db2.gz ILUWMLQVSGPHDT-SECBINFHSA-N 0 0 199.225 0.454 20 30 ACEDRN C=C(CO)C(=O)N[C@@]12CCC[C@@H]1C2 1333574566 1170326807 /nfs/dbraw/zinc/32/68/07/1170326807.db2.gz LTYOOWYPYLIOHG-PSASIEDQSA-N 0 0 181.235 0.594 20 30 ACEDRN CCn1nnnc1N(C)C[C@H](C)C#N 1333672368 1170327393 /nfs/dbraw/zinc/32/73/93/1170327393.db2.gz CFWXSVVYHLKUSY-SSDOTTSWSA-N 0 0 194.242 0.289 20 30 ACEDRN C#CCN(C)c1nnnn1[C@H](C)CC 1333702092 1170327473 /nfs/dbraw/zinc/32/74/73/1170327473.db2.gz KGIKSJBBKJCOJZ-MRVPVSSYSA-N 0 0 193.254 0.714 20 30 ACEDRN N#CCCNC[C@H](O)c1ccccn1 1333655808 1170327493 /nfs/dbraw/zinc/32/74/93/1170327493.db2.gz MPLYZHSTPZMFSB-JTQLQIEISA-N 0 0 191.234 0.618 20 30 ACEDRN CCN(c1nnnn1CC)[C@@H](C)C#N 1333672806 1170327672 /nfs/dbraw/zinc/32/76/72/1170327672.db2.gz JAOCXDVPXQBWHF-ZETCQYMHSA-N 0 0 194.242 0.431 20 30 ACEDRN CCn1nnnc1N(C)C[C@@H](C)C#N 1333672369 1170327873 /nfs/dbraw/zinc/32/78/73/1170327873.db2.gz CFWXSVVYHLKUSY-ZETCQYMHSA-N 0 0 194.242 0.289 20 30 ACEDRN Cc1nnn(N=CC2(C)COC2)c1C 1333644664 1170328406 /nfs/dbraw/zinc/32/84/06/1170328406.db2.gz ZWXWYJCDXLISAV-UHFFFAOYSA-N 0 0 194.238 0.765 20 30 ACEDRN C=CCOCC(=O)OCC(C)(C)O 1333662023 1170328677 /nfs/dbraw/zinc/32/86/77/1170328677.db2.gz LNAVIOYZXPJCHO-UHFFFAOYSA-N 0 0 188.223 0.503 20 30 ACEDRN CON(C)c1cc(C#N)cnn1 1333655968 1170328974 /nfs/dbraw/zinc/32/89/74/1170328974.db2.gz NOWSETKUFUTZFB-UHFFFAOYSA-N 0 0 164.168 0.346 20 30 ACEDRN N#CC1CN(C(=O)c2ncccn2)C1 1333683199 1170329235 /nfs/dbraw/zinc/32/92/35/1170329235.db2.gz LTQMBINKCXLMER-UHFFFAOYSA-N 0 0 188.190 0.072 20 30 ACEDRN CCN(c1nnnn1CC)[C@H](C)C#N 1333672805 1170329320 /nfs/dbraw/zinc/32/93/20/1170329320.db2.gz JAOCXDVPXQBWHF-SSDOTTSWSA-N 0 0 194.242 0.431 20 30 ACEDRN C=CCn1nnnc1N1CCC[C@@H]1C 1333659923 1170329555 /nfs/dbraw/zinc/32/95/55/1170329555.db2.gz SPEUFTCVZGKWFJ-QMMMGPOBSA-N 0 0 193.254 0.848 20 30 ACEDRN N#CCCNC[C@@H](O)c1ccccn1 1333655809 1170329823 /nfs/dbraw/zinc/32/98/23/1170329823.db2.gz MPLYZHSTPZMFSB-SNVBAGLBSA-N 0 0 191.234 0.618 20 30 ACEDRN C=CCn1nnnc1N(C)C1CCC1 1333659734 1170329945 /nfs/dbraw/zinc/32/99/45/1170329945.db2.gz QDDGPAOVTZMQJT-UHFFFAOYSA-N 0 0 193.254 0.848 20 30 ACEDRN C#CCN(C)c1nnnn1[C@@H](C)CC 1333702093 1170329962 /nfs/dbraw/zinc/32/99/62/1170329962.db2.gz KGIKSJBBKJCOJZ-QMMMGPOBSA-N 0 0 193.254 0.714 20 30 ACEDRN C=CCn1nnnc1N1CCC[C@H]1C 1333659922 1170330148 /nfs/dbraw/zinc/33/01/48/1170330148.db2.gz SPEUFTCVZGKWFJ-MRVPVSSYSA-N 0 0 193.254 0.848 20 30 ACEDRN C#CC(=O)NCc1nc(C2CC2)no1 1333602211 1170330202 /nfs/dbraw/zinc/33/02/02/1170330202.db2.gz XFDHBBQTDIYFKI-UHFFFAOYSA-N 0 0 191.190 0.196 20 30 ACEDRN C#C[C@H](C)Nc1c([N+](=O)[O-])cnn1C 1333750786 1170330666 /nfs/dbraw/zinc/33/06/66/1170330666.db2.gz IZRQJCZFWOBONF-LURJTMIESA-N 0 0 194.194 0.762 20 30 ACEDRN C#CC(=O)N1CC[C@](CO)(C(C)C)C1 1333733349 1170331055 /nfs/dbraw/zinc/33/10/55/1170331055.db2.gz UIBBHXMYUUNQSB-NSHDSACASA-N 0 0 195.262 0.487 20 30 ACEDRN COCC#CC(=O)NC[C@@H]1C[C@H]1C 1333801953 1170331253 /nfs/dbraw/zinc/33/12/53/1170331253.db2.gz ZBZRXWBAOGKAIS-BDAKNGLRSA-N 0 0 181.235 0.408 20 30 ACEDRN COCC#CC(=O)NC[C@H]1C[C@H]1C 1333801956 1170331496 /nfs/dbraw/zinc/33/14/96/1170331496.db2.gz ZBZRXWBAOGKAIS-RKDXNWHRSA-N 0 0 181.235 0.408 20 30 ACEDRN COCC#CC(=O)Nc1cnn(C)c1 1333805279 1170331503 /nfs/dbraw/zinc/33/15/03/1170331503.db2.gz WYSABTFWIUJJHI-UHFFFAOYSA-N 0 0 193.206 0.008 20 30 ACEDRN C#CC(=O)NCc1cnn2ccccc12 1333733328 1170331616 /nfs/dbraw/zinc/33/16/16/1170331616.db2.gz SWFGDLDYWBGBHD-UHFFFAOYSA-N 0 0 199.213 0.584 20 30 ACEDRN COCC#CC(=O)NC[C@H]1C[C@@H]1C 1333801954 1170332654 /nfs/dbraw/zinc/33/26/54/1170332654.db2.gz ZBZRXWBAOGKAIS-DTWKUNHWSA-N 0 0 181.235 0.408 20 30 ACEDRN C#C[C@@H](C)Nc1c([N+](=O)[O-])cnn1C 1333750787 1170332828 /nfs/dbraw/zinc/33/28/28/1170332828.db2.gz IZRQJCZFWOBONF-ZCFIWIBFSA-N 0 0 194.194 0.762 20 30 ACEDRN COCC#CC(=O)Nc1nncs1 1333807578 1170333079 /nfs/dbraw/zinc/33/30/79/1170333079.db2.gz YRNCLOYTLFFWQP-UHFFFAOYSA-N 0 0 197.219 0.126 20 30 ACEDRN C#CC(=O)N(C)Cc1conc1CC 1333767344 1170333100 /nfs/dbraw/zinc/33/31/00/1170333100.db2.gz KOIITDLWEACQNJ-UHFFFAOYSA-N 0 0 192.218 0.829 20 30 ACEDRN C#CC(=O)N(C)Cc1c[nH]cn1 1333782702 1170333153 /nfs/dbraw/zinc/33/31/53/1170333153.db2.gz ZYYOZJZWCCSYII-UHFFFAOYSA-N 0 0 163.180 0.001 20 30 ACEDRN C#CC(=O)Nc1nc(CCO)cs1 1333781796 1170333194 /nfs/dbraw/zinc/33/31/94/1170333194.db2.gz NLTZYCMRWSOQNE-UHFFFAOYSA-N 0 0 196.231 0.250 20 30 ACEDRN COCC#CC(=O)NC[C@@H]1C[C@@H]1C 1333801955 1170333288 /nfs/dbraw/zinc/33/32/88/1170333288.db2.gz ZBZRXWBAOGKAIS-IUCAKERBSA-N 0 0 181.235 0.408 20 30 ACEDRN C#CC(=O)N1CC[C@@](CO)(C(C)C)C1 1333733348 1170333357 /nfs/dbraw/zinc/33/33/57/1170333357.db2.gz UIBBHXMYUUNQSB-LLVKDONJSA-N 0 0 195.262 0.487 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1C[C@H](CO)C1 1334022655 1170333492 /nfs/dbraw/zinc/33/34/92/1170333492.db2.gz MDVWEWUKVMJROZ-FXQIFTODSA-N 0 0 182.223 0.033 20 30 ACEDRN C[C@@H]([C@@H](C)O)n1cc(C#N)nn1 1333893147 1170333777 /nfs/dbraw/zinc/33/37/77/1170333777.db2.gz OZAWMEKUQXIGDO-NTSWFWBYSA-N 0 0 166.184 0.092 20 30 ACEDRN C#CC(=O)N[C@@H](C)Cc1cnn(C)c1 1333892000 1170333959 /nfs/dbraw/zinc/33/39/59/1170333959.db2.gz NVNNVZNTWMWFQK-QMMMGPOBSA-N 0 0 191.234 0.101 20 30 ACEDRN C=CCn1nnnc1N(C)CC 1333913178 1170334334 /nfs/dbraw/zinc/33/43/34/1170334334.db2.gz MRVWMTLDWSHWHT-UHFFFAOYSA-N 0 0 167.216 0.315 20 30 ACEDRN COCC#CC(=O)NC(C)(C)COC 1333887641 1170334404 /nfs/dbraw/zinc/33/44/04/1170334404.db2.gz FMXJMEBRECPMMH-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CC(=O)N[C@H](C)Cc1cnn(C)c1 1333891998 1170334830 /nfs/dbraw/zinc/33/48/30/1170334830.db2.gz NVNNVZNTWMWFQK-MRVPVSSYSA-N 0 0 191.234 0.101 20 30 ACEDRN CCN(CCC#N)C(=O)CC1COC1 1333985808 1170334779 /nfs/dbraw/zinc/33/47/79/1170334779.db2.gz WCADVJCMNFEANJ-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN Cc1ncoc1CNC(=O)CC#N 1334037199 1170335163 /nfs/dbraw/zinc/33/51/63/1170335163.db2.gz USEBQSJYCWGOTC-UHFFFAOYSA-N 0 0 179.179 0.513 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1C[C@H](CO)C1 1334022654 1170335228 /nfs/dbraw/zinc/33/52/28/1170335228.db2.gz MDVWEWUKVMJROZ-BWZBUEFSSA-N 0 0 182.223 0.033 20 30 ACEDRN C[C@H](O)[C@@H](C)n1cc(C#N)nn1 1333893229 1170335430 /nfs/dbraw/zinc/33/54/30/1170335430.db2.gz OZAWMEKUQXIGDO-RITPCOANSA-N 0 0 166.184 0.092 20 30 ACEDRN N#CCCCCNC(=O)CC1COC1 1333994687 1170335434 /nfs/dbraw/zinc/33/54/34/1170335434.db2.gz MAWRUAOOYLHVAJ-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C=CC[C@@H]([NH2+]C1CC(OC)C1)C(=O)[O-] 1334017581 1170335444 /nfs/dbraw/zinc/33/54/44/1170335444.db2.gz UYGXCPDHEVOOSZ-AMDVSUOASA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@H]([NH2+]C1CCOCC1)C(=O)[O-] 1334015812 1170335619 /nfs/dbraw/zinc/33/56/19/1170335619.db2.gz KKUSJOMQGDWARM-VIFPVBQESA-N 0 0 199.250 0.784 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H]1C[C@H](CO)C1 1333926579 1170335696 /nfs/dbraw/zinc/33/56/96/1170335696.db2.gz YASGUBJOCVFRMN-ZKCHVHJHSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](O)[C@@H](C)n1cc(C#N)nn1 1333893227 1170335883 /nfs/dbraw/zinc/33/58/83/1170335883.db2.gz OZAWMEKUQXIGDO-PHDIDXHHSA-N 0 0 166.184 0.092 20 30 ACEDRN C=CC[C@@H]([NH2+]C1CCOCC1)C(=O)[O-] 1334015811 1170335889 /nfs/dbraw/zinc/33/58/89/1170335889.db2.gz KKUSJOMQGDWARM-SECBINFHSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C1CN(C(=O)COC(F)F)C1 1333970034 1170335902 /nfs/dbraw/zinc/33/59/02/1170335902.db2.gz ZZTXYLMSMNOSTB-UHFFFAOYSA-N 0 0 177.150 0.624 20 30 ACEDRN C[C@H](O)[C@H](C)n1cc(C#N)nn1 1333893231 1170336100 /nfs/dbraw/zinc/33/61/00/1170336100.db2.gz OZAWMEKUQXIGDO-WDSKDSINSA-N 0 0 166.184 0.092 20 30 ACEDRN C=CC[C@H]([NH2+]C1CC(OC)C1)C(=O)[O-] 1334017588 1170336117 /nfs/dbraw/zinc/33/61/17/1170336117.db2.gz UYGXCPDHEVOOSZ-HACHORDNSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CCS(=O)(=O)CCF 1334101314 1170336732 /nfs/dbraw/zinc/33/67/32/1170336732.db2.gz ILROGMQOZZNBOA-UHFFFAOYSA-N 0 0 152.190 0.557 20 30 ACEDRN C=C1CN(C(=O)c2c(C)cnn2C)C1 1334237791 1170337288 /nfs/dbraw/zinc/33/72/88/1170337288.db2.gz JNFOOZJECMAYHZ-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN Cc1cc(CCC(=O)NO)no1 1334139599 1170337507 /nfs/dbraw/zinc/33/75/07/1170337507.db2.gz KCFNMFMCWVRBII-UHFFFAOYSA-N 0 0 170.168 0.421 20 30 ACEDRN C=C(CO)C(=O)N1CCOCC[C@@H]1C 1334059462 1170338290 /nfs/dbraw/zinc/33/82/90/1170338290.db2.gz IJWBOIKZXQPNMQ-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN CC(=NN(C)[C@@H](C)CO)c1ncc[nH]1 1334182789 1170338385 /nfs/dbraw/zinc/33/83/85/1170338385.db2.gz OUXGFZHBULWENG-ZETCQYMHSA-N 0 0 196.254 0.446 20 30 ACEDRN COCC#CC(=O)N1CCC[C@H]1C 1334173983 1170339070 /nfs/dbraw/zinc/33/90/70/1170339070.db2.gz XNWHXIGUMXRDLF-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN CC(=NN(C)[C@H](C)CO)c1ncc[nH]1 1334182788 1170339460 /nfs/dbraw/zinc/33/94/60/1170339460.db2.gz OUXGFZHBULWENG-SSDOTTSWSA-N 0 0 196.254 0.446 20 30 ACEDRN COCC#CC(=O)N1CCC[C@@H]1C 1334173991 1170339551 /nfs/dbraw/zinc/33/95/51/1170339551.db2.gz XNWHXIGUMXRDLF-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN COCC#CC(=O)NC1CC(C)C1 1334206991 1170339613 /nfs/dbraw/zinc/33/96/13/1170339613.db2.gz FTMOMCDALCUZPJ-UHFFFAOYSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C(CO)C(=O)N1CCOCC[C@H]1C 1334059460 1170339781 /nfs/dbraw/zinc/33/97/81/1170339781.db2.gz IJWBOIKZXQPNMQ-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN COCC(=O)N[C@H](C#N)C1CCCC1 1334342844 1170340005 /nfs/dbraw/zinc/34/00/05/1170340005.db2.gz PSMJPQSYCNGEFA-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C/C=C/CCNC(=O)C(=C)CO 1334295593 1170340162 /nfs/dbraw/zinc/34/01/62/1170340162.db2.gz CTSOQMUQESDFIU-SNAWJCMRSA-N 0 0 181.235 0.783 20 30 ACEDRN C#CC(=O)NCc1nnc(C(C)C)[nH]1 1334365241 1170340193 /nfs/dbraw/zinc/34/01/93/1170340193.db2.gz OVCHJIOEWLAQGT-UHFFFAOYSA-N 0 0 192.222 0.178 20 30 ACEDRN C#CCCn1nnnc1N1CCCC1 1334347758 1170340241 /nfs/dbraw/zinc/34/02/41/1170340241.db2.gz NFHDSAGKRNSWCI-UHFFFAOYSA-N 0 0 191.238 0.297 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CC[C@H](C)C1 1334278026 1170340360 /nfs/dbraw/zinc/34/03/60/1170340360.db2.gz OJQAAZNKTNLGPT-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CC[C@@H](C)C1 1334278023 1170340636 /nfs/dbraw/zinc/34/06/36/1170340636.db2.gz OJQAAZNKTNLGPT-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN COCC#CC(=O)N1CCC(F)CC1 1334296918 1170340673 /nfs/dbraw/zinc/34/06/73/1170340673.db2.gz KLYNWZOOQWYQAF-UHFFFAOYSA-N 0 0 199.225 0.597 20 30 ACEDRN COCC#CC(=O)N[C@H]1CC[C@@H](C)C1 1334278028 1170340734 /nfs/dbraw/zinc/34/07/34/1170340734.db2.gz OJQAAZNKTNLGPT-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C1CN(C(=O)CCc2cn[nH]n2)C1 1334238857 1170340994 /nfs/dbraw/zinc/34/09/94/1170340994.db2.gz QMABJACWZDXFBE-UHFFFAOYSA-N 0 0 192.222 0.136 20 30 ACEDRN C=C/C=C\CCNC(=O)C(=C)CO 1334295592 1170341009 /nfs/dbraw/zinc/34/10/09/1170341009.db2.gz CTSOQMUQESDFIU-PLNGDYQASA-N 0 0 181.235 0.783 20 30 ACEDRN COCC#CC(=O)N[C@H]1CC[C@H](C)C1 1334278025 1170341369 /nfs/dbraw/zinc/34/13/69/1170341369.db2.gz OJQAAZNKTNLGPT-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCn1nnnc1N(CC)CC 1334348086 1170341527 /nfs/dbraw/zinc/34/15/27/1170341527.db2.gz NOZIEHIYSWCLQZ-UHFFFAOYSA-N 0 0 193.254 0.543 20 30 ACEDRN C#CCN(CC#N)Cc1ccn(C)c1 1334334041 1170341571 /nfs/dbraw/zinc/34/15/71/1170341571.db2.gz YHHGWSFYIPKOCX-UHFFFAOYSA-N 0 0 187.246 0.984 20 30 ACEDRN C=C(CC)CNC(=O)C#CCOC 1334437089 1170342106 /nfs/dbraw/zinc/34/21/06/1170342106.db2.gz SJJDCGAZUQQPMK-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN COCC(=O)N[C@@H](C#N)C1CCCC1 1334342845 1170341595 /nfs/dbraw/zinc/34/15/95/1170341595.db2.gz PSMJPQSYCNGEFA-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1ncoc1CNC(=O)[C@@H](C)C#N 1334420511 1170341862 /nfs/dbraw/zinc/34/18/62/1170341862.db2.gz VJCMSJFDOGXVIT-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@H](C#N)C1 1334436548 1170341937 /nfs/dbraw/zinc/34/19/37/1170341937.db2.gz FDMVPHCJABPYAM-SECBINFHSA-N 0 0 194.234 0.297 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@@H](C#N)C1 1334436554 1170342054 /nfs/dbraw/zinc/34/20/54/1170342054.db2.gz FDMVPHCJABPYAM-VIFPVBQESA-N 0 0 194.234 0.297 20 30 ACEDRN Cc1ncoc1CNC(=O)[C@H](C)C#N 1334420537 1170342121 /nfs/dbraw/zinc/34/21/21/1170342121.db2.gz VJCMSJFDOGXVIT-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN C=CCn1nnnc1N(C)CCCF 1334418987 1170342266 /nfs/dbraw/zinc/34/22/66/1170342266.db2.gz KPCRMEMIDAEEHV-UHFFFAOYSA-N 0 0 199.233 0.655 20 30 ACEDRN CC1(C#N)CCN(C(=O)CCO)CC1 1334747770 1170342535 /nfs/dbraw/zinc/34/25/35/1170342535.db2.gz KSWAEYHWTATXNH-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN CC(C)(C#N)C(=O)NC/C=C/CO 1334783955 1170342996 /nfs/dbraw/zinc/34/29/96/1170342996.db2.gz YUEAOJXGRDORJN-ONEGZZNKSA-N 0 0 182.223 0.201 20 30 ACEDRN COCC#CC(=O)N[C@@]12CCC[C@@H]1C2 1334789490 1170343797 /nfs/dbraw/zinc/34/37/97/1170343797.db2.gz CTQJYDUVIBKJFJ-MWLCHTKSSA-N 0 0 193.246 0.695 20 30 ACEDRN C=CCN(C)CC[N+](=O)[O-] 1334798903 1170344169 /nfs/dbraw/zinc/34/41/69/1170344169.db2.gz QPPQLBABWASHNH-UHFFFAOYSA-N 0 0 144.174 0.381 20 30 ACEDRN C[C@]1(C#N)CCCN(CC[N+](=O)[O-])C1 1334769613 1170344410 /nfs/dbraw/zinc/34/44/10/1170344410.db2.gz MQQKDFGAYACDON-SECBINFHSA-N 0 0 197.238 0.889 20 30 ACEDRN N#CCC1CCN(C(=O)CCO)CC1 1334748296 1170344446 /nfs/dbraw/zinc/34/44/46/1170344446.db2.gz OQQKTFINXXFICU-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN CC(C)(C#N)C(=O)NC/C=C\CO 1334783954 1170345218 /nfs/dbraw/zinc/34/52/18/1170345218.db2.gz YUEAOJXGRDORJN-ARJAWSKDSA-N 0 0 182.223 0.201 20 30 ACEDRN C[C@@]1(C#N)CCCN(CC[N+](=O)[O-])C1 1334769614 1170345603 /nfs/dbraw/zinc/34/56/03/1170345603.db2.gz MQQKDFGAYACDON-VIFPVBQESA-N 0 0 197.238 0.889 20 30 ACEDRN C=C(CO)C(=O)NC/C=C/Cl 1334843611 1170345867 /nfs/dbraw/zinc/34/58/67/1170345867.db2.gz YJZWGBSFBAUOPJ-NSCUHMNNSA-N 0 0 175.615 0.404 20 30 ACEDRN CC[C@@](C)(O)C(=O)OCC1(C#N)CC1 1334913699 1170346231 /nfs/dbraw/zinc/34/62/31/1170346231.db2.gz LRALHPVACWYAPW-SECBINFHSA-N 0 0 197.234 0.994 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CC1COC1 1334935141 1170346387 /nfs/dbraw/zinc/34/63/87/1170346387.db2.gz TUCKUZSGYZXWBN-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN Cn1cc(Cl)c(C(=O)NCC#N)n1 1334958041 1170346609 /nfs/dbraw/zinc/34/66/09/1170346609.db2.gz RIIPLVJEUXOVRA-UHFFFAOYSA-N 0 0 198.613 0.327 20 30 ACEDRN C#CC(=O)N(C)Cc1c[nH]nc1C 1335019499 1170346754 /nfs/dbraw/zinc/34/67/54/1170346754.db2.gz UXJRWCYDNRZLNV-UHFFFAOYSA-N 0 0 177.207 0.310 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CC1COC1 1334935143 1170346820 /nfs/dbraw/zinc/34/68/20/1170346820.db2.gz TUCKUZSGYZXWBN-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN C=C(CO)C(=O)NC/C=C\Cl 1334843609 1170347030 /nfs/dbraw/zinc/34/70/30/1170347030.db2.gz YJZWGBSFBAUOPJ-IHWYPQMZSA-N 0 0 175.615 0.404 20 30 ACEDRN C=C(CO)C(=O)Nc1conc1C 1335043451 1170348018 /nfs/dbraw/zinc/34/80/18/1170348018.db2.gz GPHLDLAUXMVGLB-UHFFFAOYSA-N 0 0 182.179 0.470 20 30 ACEDRN Cc1nccc(CCC(=O)NO)n1 1334856091 1170348203 /nfs/dbraw/zinc/34/82/03/1170348203.db2.gz AVACZADUWXRZQL-UHFFFAOYSA-N 0 0 181.195 0.223 20 30 ACEDRN C=C(CO)C(=O)N1C[C@H]2CCC[C@H]2C1 1334829333 1170348319 /nfs/dbraw/zinc/34/83/19/1170348319.db2.gz SLGZNZTVRJTCTR-AOOOYVTPSA-N 0 0 195.262 0.793 20 30 ACEDRN CC[C@](C)(O)C(=O)OCC1(C#N)CC1 1334913700 1170348676 /nfs/dbraw/zinc/34/86/76/1170348676.db2.gz LRALHPVACWYAPW-VIFPVBQESA-N 0 0 197.234 0.994 20 30 ACEDRN C#CC(=O)NCCCc1nc(C)no1 1335001258 1170348691 /nfs/dbraw/zinc/34/86/91/1170348691.db2.gz NXQRIALJPYNQFT-UHFFFAOYSA-N 0 0 193.206 0.060 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@@H](CF)C1 1335137671 1170349965 /nfs/dbraw/zinc/34/99/65/1170349965.db2.gz WGYQXMUSQVQOQX-QMMMGPOBSA-N 0 0 187.214 0.353 20 30 ACEDRN C=C(C)Cn1nnnc1N(C)CC 1335211684 1170350386 /nfs/dbraw/zinc/35/03/86/1170350386.db2.gz MNKVHVLAXXMLRV-UHFFFAOYSA-N 0 0 181.243 0.705 20 30 ACEDRN N#CCC(=O)NC1CCC(=O)CC1 1335123336 1170350423 /nfs/dbraw/zinc/35/04/23/1170350423.db2.gz LPNAWDDDEAGOGT-UHFFFAOYSA-N 0 0 180.207 0.528 20 30 ACEDRN C[C@H](C#N)C(=O)NC1CCC(=O)CC1 1335123256 1170350442 /nfs/dbraw/zinc/35/04/42/1170350442.db2.gz ISPHDRCDZZYQOR-SSDOTTSWSA-N 0 0 194.234 0.774 20 30 ACEDRN C#CCN1C(=O)N[C@@H](CC=C)C1=O 1335251841 1170350769 /nfs/dbraw/zinc/35/07/69/1170350769.db2.gz MWKSAHPLDMMCJH-ZETCQYMHSA-N 0 0 178.191 0.116 20 30 ACEDRN N#CCC(=O)N1CCn2ccnc21 1335088904 1170351050 /nfs/dbraw/zinc/35/10/50/1170351050.db2.gz CZAPOPSTUDVUCZ-UHFFFAOYSA-N 0 0 176.179 0.143 20 30 ACEDRN C=C(CO)C(=O)NC[C@H]1C=CCC1 1335135387 1170351194 /nfs/dbraw/zinc/35/11/94/1170351194.db2.gz FVMPYAXJHINORO-VIFPVBQESA-N 0 0 181.235 0.617 20 30 ACEDRN C#CCN1C(=O)N[C@H](CC=C)C1=O 1335251840 1170351389 /nfs/dbraw/zinc/35/13/89/1170351389.db2.gz MWKSAHPLDMMCJH-SSDOTTSWSA-N 0 0 178.191 0.116 20 30 ACEDRN C#CC(=O)NCc1ocnc1C 1335210346 1170351395 /nfs/dbraw/zinc/35/13/95/1170351395.db2.gz ANLXNZVKIVUVHH-UHFFFAOYSA-N 0 0 164.164 0.232 20 30 ACEDRN C=C(CO)C(=O)NC[C@@H]1C=CCC1 1335135386 1170351657 /nfs/dbraw/zinc/35/16/57/1170351657.db2.gz FVMPYAXJHINORO-SECBINFHSA-N 0 0 181.235 0.617 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@H](CF)C1 1335137670 1170351806 /nfs/dbraw/zinc/35/18/06/1170351806.db2.gz WGYQXMUSQVQOQX-MRVPVSSYSA-N 0 0 187.214 0.353 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1CCC(=O)CC1 1335123257 1170351927 /nfs/dbraw/zinc/35/19/27/1170351927.db2.gz ISPHDRCDZZYQOR-ZETCQYMHSA-N 0 0 194.234 0.774 20 30 ACEDRN C=CC[C@H](CO)C[NH2+][C@H](C)C(=O)[O-] 1335285839 1170352403 /nfs/dbraw/zinc/35/24/03/1170352403.db2.gz SFHCRWVTKPAIKK-SFYZADRCSA-N 0 0 187.239 0.234 20 30 ACEDRN C=CC[C@@H](CO)C[NH2+][C@H](C)C(=O)[O-] 1335285837 1170352677 /nfs/dbraw/zinc/35/26/77/1170352677.db2.gz SFHCRWVTKPAIKK-HTQZYQBOSA-N 0 0 187.239 0.234 20 30 ACEDRN C=CC[C@H](CO)C[NH2+][C@@H](C)C(=O)[O-] 1335285840 1170353332 /nfs/dbraw/zinc/35/33/32/1170353332.db2.gz SFHCRWVTKPAIKK-YUMQZZPRSA-N 0 0 187.239 0.234 20 30 ACEDRN C=CC[C@@H](CO)C[NH2+][C@@H](C)C(=O)[O-] 1335285838 1170353395 /nfs/dbraw/zinc/35/33/95/1170353395.db2.gz SFHCRWVTKPAIKK-JGVFFNPUSA-N 0 0 187.239 0.234 20 30 ACEDRN C=C(CO)C(=O)N1CC(=O)CC[C@H]1C 1335316095 1170354188 /nfs/dbraw/zinc/35/41/88/1170354188.db2.gz KPZLWSFLCSPMGK-MRVPVSSYSA-N 0 0 197.234 0.115 20 30 ACEDRN C=C(CO)C(=O)N1CC(=O)CC[C@@H]1C 1335316096 1170354458 /nfs/dbraw/zinc/35/44/58/1170354458.db2.gz KPZLWSFLCSPMGK-QMMMGPOBSA-N 0 0 197.234 0.115 20 30 ACEDRN Cn1cncc1[C@@H]1C[C@H]1C(=O)NO 1335405426 1170355089 /nfs/dbraw/zinc/35/50/89/1170355089.db2.gz BGNOVARZHGJBCX-PHDIDXHHSA-N 0 0 181.195 0.029 20 30 ACEDRN C#CCNC(=O)c1cc(OCC)n[nH]1 1335401786 1170355405 /nfs/dbraw/zinc/35/54/05/1170355405.db2.gz OWNFLZXTSUPFEH-UHFFFAOYSA-N 0 0 193.206 0.171 20 30 ACEDRN C=CC(=O)NCC1(C#N)CC1 1335324806 1170355488 /nfs/dbraw/zinc/35/54/88/1170355488.db2.gz UNIBQTFDIGBBCX-UHFFFAOYSA-N 0 0 150.181 0.592 20 30 ACEDRN C#CCN(C)c1nnnn1CC1CC1 1335369731 1170355869 /nfs/dbraw/zinc/35/58/69/1170355869.db2.gz YAFHOAIABPPVBA-UHFFFAOYSA-N 0 0 191.238 0.153 20 30 ACEDRN N#CCCCC(=O)NC[C@H]1C[C@@H](O)C1 1335348147 1170355943 /nfs/dbraw/zinc/35/59/43/1170355943.db2.gz ZNBASZAQPQYBEF-DTORHVGOSA-N 0 0 196.250 0.567 20 30 ACEDRN C=CC(=O)NCC1(C#N)CCOCC1 1335325082 1170356499 /nfs/dbraw/zinc/35/64/99/1170356499.db2.gz YPIMMVOPSPKPKO-UHFFFAOYSA-N 0 0 194.234 0.609 20 30 ACEDRN C=CCN(c1nnnn1C)C(C)C 1335328216 1170356515 /nfs/dbraw/zinc/35/65/15/1170356515.db2.gz WHPAERWTVFVNGJ-UHFFFAOYSA-N 0 0 181.243 0.611 20 30 ACEDRN C=C(CO)C(=O)N(C)CC1(C)COC1 1335331705 1170356558 /nfs/dbraw/zinc/35/65/58/1170356558.db2.gz NCSMUZHGMUXNJH-UHFFFAOYSA-N 0 0 199.250 0.030 20 30 ACEDRN C=C(CO)C(=O)N1CCC(OC)CC1 1335344872 1170356650 /nfs/dbraw/zinc/35/66/50/1170356650.db2.gz HLPFSVGNVKHCFH-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCn1nnnc1N(C)CC(=C)C 1335328139 1170356952 /nfs/dbraw/zinc/35/69/52/1170356952.db2.gz STNQLIIWCJGSBD-UHFFFAOYSA-N 0 0 193.254 0.871 20 30 ACEDRN C=C(C)CCC(=O)NC1(C(N)=O)CC1 1335810849 1170357773 /nfs/dbraw/zinc/35/77/73/1170357773.db2.gz MYGVQURDFPIHKR-UHFFFAOYSA-N 0 0 196.250 0.477 20 30 ACEDRN C=C(C)CCC(=O)NCCCC(N)=O 1335723028 1170358138 /nfs/dbraw/zinc/35/81/38/1170358138.db2.gz MLDXMJNNDCSANQ-UHFFFAOYSA-N 0 0 198.266 0.724 20 30 ACEDRN CC#CCn1nnnc1N(CC)CC 1335732922 1170358225 /nfs/dbraw/zinc/35/82/25/1170358225.db2.gz ZGPCBMIRNXUGKM-UHFFFAOYSA-N 0 0 193.254 0.543 20 30 ACEDRN CO[C@H]1CCC[C@H]1C(=O)N(C)CC#N 1335773706 1170358387 /nfs/dbraw/zinc/35/83/87/1170358387.db2.gz RXTFEBQLXHVIMH-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C[C@@H](CC)CC(=O)N(C)CC(N)=O 1335629121 1170358457 /nfs/dbraw/zinc/35/84/57/1170358457.db2.gz UUOZVLAIXAHAHS-QMMMGPOBSA-N 0 0 198.266 0.532 20 30 ACEDRN C#CCCn1nnnc1N(C)CCC 1335702394 1170358533 /nfs/dbraw/zinc/35/85/33/1170358533.db2.gz VXISLFGUWZMVDS-UHFFFAOYSA-N 0 0 193.254 0.543 20 30 ACEDRN CO[C@H]1CCC[C@@H]1C(=O)N(C)CC#N 1335773709 1170358552 /nfs/dbraw/zinc/35/85/52/1170358552.db2.gz RXTFEBQLXHVIMH-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CCCn1nnnc1N(C)CC=C 1335701938 1170358696 /nfs/dbraw/zinc/35/86/96/1170358696.db2.gz UNTHLHJDTNPXDN-UHFFFAOYSA-N 0 0 191.238 0.319 20 30 ACEDRN CC[C@H](F)C(=O)NCC#N 1335772235 1170359025 /nfs/dbraw/zinc/35/90/25/1170359025.db2.gz JUMKDRSEFQUDGN-YFKPBYRVSA-N 0 0 144.149 0.374 20 30 ACEDRN CO[C@@H]1CCC[C@@H]1C(=O)N(C)CC#N 1335773707 1170359209 /nfs/dbraw/zinc/35/92/09/1170359209.db2.gz RXTFEBQLXHVIMH-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C(C)CCC(=O)N(C)CCO 1335661103 1170359218 /nfs/dbraw/zinc/35/92/18/1170359218.db2.gz OCTQBLVBVXFAPT-UHFFFAOYSA-N 0 0 171.240 0.793 20 30 ACEDRN C=C(C)CCC(=O)NCC#N 1335771928 1170359535 /nfs/dbraw/zinc/35/95/35/1170359535.db2.gz JKOWJNBGPQMQBB-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN CO[C@@H]1CCC[C@H]1C(=O)N(C)CC#N 1335773710 1170359767 /nfs/dbraw/zinc/35/97/67/1170359767.db2.gz RXTFEBQLXHVIMH-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C[C@H](CC)CC(=O)N(C)CC(N)=O 1335629119 1170359818 /nfs/dbraw/zinc/35/98/18/1170359818.db2.gz UUOZVLAIXAHAHS-MRVPVSSYSA-N 0 0 198.266 0.532 20 30 ACEDRN CC[C@@H](F)C(=O)NCC#N 1335772045 1170360035 /nfs/dbraw/zinc/36/00/35/1170360035.db2.gz JUMKDRSEFQUDGN-RXMQYKEDSA-N 0 0 144.149 0.374 20 30 ACEDRN C=C(C)CCC(=O)NCc1nc[nH]n1 1335740295 1170360297 /nfs/dbraw/zinc/36/02/97/1170360297.db2.gz QXIZWTZJORLCNX-UHFFFAOYSA-N 0 0 194.238 0.777 20 30 ACEDRN C#CCCNC(=O)c1ocnc1CC 1335774150 1170360379 /nfs/dbraw/zinc/36/03/79/1170360379.db2.gz TZOYCEJPWFWJIL-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C=C(CO)C(=O)NCc1conc1C 1335713623 1170360446 /nfs/dbraw/zinc/36/04/46/1170360446.db2.gz NPWAXPDLSSINDJ-UHFFFAOYSA-N 0 0 196.206 0.148 20 30 ACEDRN N#CCCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 1335929894 1170361010 /nfs/dbraw/zinc/36/10/10/1170361010.db2.gz ITCLUHFCVKUXHB-IWSPIJDZSA-N 0 0 194.234 0.441 20 30 ACEDRN CC[C@H](F)C(=O)N[C@@H](C)C#N 1335875718 1170361122 /nfs/dbraw/zinc/36/11/22/1170361122.db2.gz RVIYEMWBJBWXLV-WDSKDSINSA-N 0 0 158.176 0.763 20 30 ACEDRN CC[C@@H](F)C(=O)N[C@@H](C)C#N 1335875717 1170361364 /nfs/dbraw/zinc/36/13/64/1170361364.db2.gz RVIYEMWBJBWXLV-NTSWFWBYSA-N 0 0 158.176 0.763 20 30 ACEDRN CO[C@H]1CCC[C@H]1C(=O)NCCC#N 1335893736 1170361384 /nfs/dbraw/zinc/36/13/84/1170361384.db2.gz KUYUAOPBRLMRGT-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@@H]1CCC[C@@H]1C(=O)NCCC#N 1335893737 1170361415 /nfs/dbraw/zinc/36/14/15/1170361415.db2.gz KUYUAOPBRLMRGT-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@@H]1CCC[C@H]1C(=O)NCCC#N 1335893739 1170361994 /nfs/dbraw/zinc/36/19/94/1170361994.db2.gz KUYUAOPBRLMRGT-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@H]1CCC[C@@H]1C(=O)NCCC#N 1335893738 1170362377 /nfs/dbraw/zinc/36/23/77/1170362377.db2.gz KUYUAOPBRLMRGT-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](F)CC 1335899471 1170362425 /nfs/dbraw/zinc/36/24/25/1170362425.db2.gz UABQVOQQHNXBMQ-NKWVEPMBSA-N 0 0 157.188 0.872 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](F)CC 1335899475 1170362631 /nfs/dbraw/zinc/36/26/31/1170362631.db2.gz UABQVOQQHNXBMQ-RNFRBKRXSA-N 0 0 157.188 0.872 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H]1COC(=O)C1 1335921734 1170363153 /nfs/dbraw/zinc/36/31/53/1170363153.db2.gz YVTIRJFOUVRMGS-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](F)CC 1335899420 1170363303 /nfs/dbraw/zinc/36/33/03/1170363303.db2.gz UABQVOQQHNXBMQ-BQBZGAKWSA-N 0 0 157.188 0.872 20 30 ACEDRN C=C(C)CCC(=O)NCC#CCO 1335909199 1170363453 /nfs/dbraw/zinc/36/34/53/1170363453.db2.gz MIYSPNFNYMSRIL-UHFFFAOYSA-N 0 0 181.235 0.455 20 30 ACEDRN CC#CCNC(=O)c1ccns1 1335876723 1170363531 /nfs/dbraw/zinc/36/35/31/1170363531.db2.gz UPCUEBJWAODIKM-UHFFFAOYSA-N 0 0 180.232 0.896 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](F)CC 1335899477 1170363541 /nfs/dbraw/zinc/36/35/41/1170363541.db2.gz UABQVOQQHNXBMQ-RQJHMYQMSA-N 0 0 157.188 0.872 20 30 ACEDRN C=C(C)CCC(=O)Nn1ccnn1 1335937334 1170364028 /nfs/dbraw/zinc/36/40/28/1170364028.db2.gz VFZOQNFJVMMVQS-UHFFFAOYSA-N 0 0 180.211 0.705 20 30 ACEDRN C=CCN(C)c1nnnn1CCCF 1336006399 1170365223 /nfs/dbraw/zinc/36/52/23/1170365223.db2.gz RFGILIGKOKCBIT-UHFFFAOYSA-N 0 0 199.233 0.655 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1C[C@@H](O)C1 1335991045 1170365344 /nfs/dbraw/zinc/36/53/44/1170365344.db2.gz OIIQHKQKZXUDQG-HLTSFMKQSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H]1C[C@@H](O)C1 1335991046 1170365495 /nfs/dbraw/zinc/36/54/95/1170365495.db2.gz OIIQHKQKZXUDQG-XHNCKOQMSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H]1CC[C@H]1O 1336045474 1170365975 /nfs/dbraw/zinc/36/59/75/1170365975.db2.gz IZEXKQXOZXJIML-RKDXNWHRSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C(C)CCC(=O)N1CCOCCN1 1335976687 1170366493 /nfs/dbraw/zinc/36/64/93/1170366493.db2.gz CMDDXGFPPGBNPM-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C=C(C)CCC(=O)N[C@H]1C[C@H](O)C1 1335993672 1170367272 /nfs/dbraw/zinc/36/72/72/1170367272.db2.gz OVLHPTDENUQJAQ-KYZUINATSA-N 0 0 183.251 0.982 20 30 ACEDRN C=CCC[C@H]1CCCN1C(=O)CO 1336217707 1170367564 /nfs/dbraw/zinc/36/75/64/1170367564.db2.gz NPNWDHYMNQHENX-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN CC#CCNC(=O)C[C@@H]1COC(=O)C1 1336226974 1170367879 /nfs/dbraw/zinc/36/78/79/1170367879.db2.gz FLVPNSPNRQYDQQ-QMMMGPOBSA-N 0 0 195.218 0.079 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1C[C@H]1CCC 1336289528 1170368208 /nfs/dbraw/zinc/36/82/08/1170368208.db2.gz JUGVDBBZNFOKMA-RKDXNWHRSA-N 0 0 183.251 0.840 20 30 ACEDRN N#CC[C@@H]1CCCN(C(=O)CCO)C1 1336268135 1170368355 /nfs/dbraw/zinc/36/83/55/1170368355.db2.gz SPZOLWOOUNHRFP-VIFPVBQESA-N 0 0 196.250 0.521 20 30 ACEDRN C#CC1(O)CN(C(=O)CCC(=C)C)C1 1336143430 1170368459 /nfs/dbraw/zinc/36/84/59/1170368459.db2.gz UNJRJCMYVRXSKD-UHFFFAOYSA-N 0 0 193.246 0.549 20 30 ACEDRN C=CCC[C@@H]1CCCN1C(=O)CO 1336217703 1170368471 /nfs/dbraw/zinc/36/84/71/1170368471.db2.gz NPNWDHYMNQHENX-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN CC#CCNC(=O)C[C@H]1COC(=O)C1 1336226973 1170368742 /nfs/dbraw/zinc/36/87/42/1170368742.db2.gz FLVPNSPNRQYDQQ-MRVPVSSYSA-N 0 0 195.218 0.079 20 30 ACEDRN N#CC[C@H]1CCCN(C(=O)CCO)C1 1336268134 1170370053 /nfs/dbraw/zinc/37/00/53/1170370053.db2.gz SPZOLWOOUNHRFP-SECBINFHSA-N 0 0 196.250 0.521 20 30 ACEDRN C#Cc1ccc(NCCCO)nc1 1336432975 1170370365 /nfs/dbraw/zinc/37/03/65/1170370365.db2.gz QNXWRPGKMIXJBN-UHFFFAOYSA-N 0 0 176.219 0.857 20 30 ACEDRN C=C(C)CCC(=O)N[C@H](C)C(=O)NC 1336390470 1170370834 /nfs/dbraw/zinc/37/08/34/1170370834.db2.gz XBODQDVFXFRIKW-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCC[C@@H]1OC 1336450951 1170370901 /nfs/dbraw/zinc/37/09/01/1170370901.db2.gz SGAWAYLPSRPEEN-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN CCn1ncnc1N(C)C[C@H](C)C#N 1336460731 1170371034 /nfs/dbraw/zinc/37/10/34/1170371034.db2.gz AIQFHVGMOVNITJ-MRVPVSSYSA-N 0 0 193.254 0.894 20 30 ACEDRN CC1=NO[C@](C)(C(=O)NCC#N)C1 1336323318 1170371129 /nfs/dbraw/zinc/37/11/29/1170371129.db2.gz BGZJECRQRJOREC-QMMMGPOBSA-N 0 0 181.195 0.181 20 30 ACEDRN C=C(C)CCC(=O)NCCC(=O)NC 1336309515 1170371226 /nfs/dbraw/zinc/37/12/26/1170371226.db2.gz UVKHPGFCWVPBOK-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCC[C@H]1OC 1336450950 1170372000 /nfs/dbraw/zinc/37/20/00/1170372000.db2.gz SGAWAYLPSRPEEN-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN CCn1ncnc1N(C)C[C@@H](C)C#N 1336460732 1170372025 /nfs/dbraw/zinc/37/20/25/1170372025.db2.gz AIQFHVGMOVNITJ-QMMMGPOBSA-N 0 0 193.254 0.894 20 30 ACEDRN C=C(C)CCC(=O)N1CC(O)C1 1336403772 1170372122 /nfs/dbraw/zinc/37/21/22/1170372122.db2.gz JLZAGBNTZSWOST-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN CN(CCC#N)c1ncc(O)cn1 1336430835 1170372182 /nfs/dbraw/zinc/37/21/82/1170372182.db2.gz CKOSLHBWZVZLOH-UHFFFAOYSA-N 0 0 178.195 0.532 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCC[C@@H]1OC 1336450947 1170372420 /nfs/dbraw/zinc/37/24/20/1170372420.db2.gz SGAWAYLPSRPEEN-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN CC1=NO[C@@](C)(C(=O)NCC#N)C1 1336323317 1170372602 /nfs/dbraw/zinc/37/26/02/1170372602.db2.gz BGZJECRQRJOREC-MRVPVSSYSA-N 0 0 181.195 0.181 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCC[C@H]1OC 1336450946 1170372683 /nfs/dbraw/zinc/37/26/83/1170372683.db2.gz SGAWAYLPSRPEEN-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN CCc1ncoc1C(=O)NCCC#N 1336474893 1170372755 /nfs/dbraw/zinc/37/27/55/1170372755.db2.gz XYWHNSXUNXFJKW-UHFFFAOYSA-N 0 0 193.206 0.880 20 30 ACEDRN CC[C@@H](F)C(=O)N1CC(C#N)C1 1336502664 1170373147 /nfs/dbraw/zinc/37/31/47/1170373147.db2.gz TXRBICQUJCXDAE-SSDOTTSWSA-N 0 0 170.187 0.716 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N1CC=CC1 1336572266 1170373422 /nfs/dbraw/zinc/37/34/22/1170373422.db2.gz CHLPXPWZRKZYRO-VIFPVBQESA-N 0 0 196.250 0.769 20 30 ACEDRN C#CCCN=c1nc[nH]n1CC1CC1 1336512969 1170373549 /nfs/dbraw/zinc/37/35/49/1170373549.db2.gz AKQIVVODBTWONX-UHFFFAOYSA-N 0 0 190.250 0.545 20 30 ACEDRN C[C@@H](C#N)CNc1ccnc(N)n1 1336542660 1170373687 /nfs/dbraw/zinc/37/36/87/1170373687.db2.gz GDUINLBEDNHVKY-LURJTMIESA-N 0 0 177.211 0.630 20 30 ACEDRN CC[C@H](F)C(=O)N1CC(C#N)C1 1336502668 1170373772 /nfs/dbraw/zinc/37/37/72/1170373772.db2.gz TXRBICQUJCXDAE-ZETCQYMHSA-N 0 0 170.187 0.716 20 30 ACEDRN C#CCCCCN=c1nc[nH]n1CC 1336561378 1170373858 /nfs/dbraw/zinc/37/38/58/1170373858.db2.gz PYLOTPJKUXRPLJ-UHFFFAOYSA-N 0 0 192.266 0.935 20 30 ACEDRN C=C(C)CCC(=O)NC[C@@H]1COCO1 1336521655 1170373938 /nfs/dbraw/zinc/37/39/38/1170373938.db2.gz QBRJYIWPJCIFBU-SECBINFHSA-N 0 0 199.250 0.832 20 30 ACEDRN C=C(C)CCC(=O)NC[C@H]1COCO1 1336521658 1170373951 /nfs/dbraw/zinc/37/39/51/1170373951.db2.gz QBRJYIWPJCIFBU-VIFPVBQESA-N 0 0 199.250 0.832 20 30 ACEDRN C#CCOCCNc1cc(N)ncn1 1336577802 1170374026 /nfs/dbraw/zinc/37/40/26/1170374026.db2.gz QKKUPVPYFHHVGB-UHFFFAOYSA-N 0 0 192.222 0.121 20 30 ACEDRN C=C[C@H](C)N=c1nc[nH]n1CC 1336546451 1170374072 /nfs/dbraw/zinc/37/40/72/1170374072.db2.gz TXBJVGRMNZXSLW-ZETCQYMHSA-N 0 0 166.228 0.706 20 30 ACEDRN C[C@H](C#N)CNc1ccnc(N)n1 1336542661 1170374395 /nfs/dbraw/zinc/37/43/95/1170374395.db2.gz GDUINLBEDNHVKY-ZCFIWIBFSA-N 0 0 177.211 0.630 20 30 ACEDRN C[C@H](C#N)CNc1nccnc1C[NH3+] 1336545484 1170374403 /nfs/dbraw/zinc/37/44/03/1170374403.db2.gz XOXNWULEXFEAGW-SSDOTTSWSA-N 0 0 191.238 0.507 20 30 ACEDRN C=C[C@H](COC)NC(=O)N1CC=CC1 1336572265 1170374779 /nfs/dbraw/zinc/37/47/79/1170374779.db2.gz CHLPXPWZRKZYRO-SECBINFHSA-N 0 0 196.250 0.769 20 30 ACEDRN Cc1cnc(NC(=O)CC#N)o1 1336527450 1170374998 /nfs/dbraw/zinc/37/49/98/1170374998.db2.gz ONVMZWARUWMLTP-UHFFFAOYSA-N 0 0 165.152 0.835 20 30 ACEDRN N#CCCCNc1cc(N)ncn1 1336576584 1170375072 /nfs/dbraw/zinc/37/50/72/1170375072.db2.gz JFMCWFWASFQIDW-UHFFFAOYSA-N 0 0 177.211 0.774 20 30 ACEDRN C[C@@H](C#N)CNc1nccnc1C[NH3+] 1336545495 1170375137 /nfs/dbraw/zinc/37/51/37/1170375137.db2.gz XOXNWULEXFEAGW-ZETCQYMHSA-N 0 0 191.238 0.507 20 30 ACEDRN C=C[C@@H](C)N=c1nc[nH]n1CC 1336546450 1170375339 /nfs/dbraw/zinc/37/53/39/1170375339.db2.gz TXBJVGRMNZXSLW-SSDOTTSWSA-N 0 0 166.228 0.706 20 30 ACEDRN C=CC[C@@H](NC(=O)C=C)C(=O)OCC 1336682017 1170376036 /nfs/dbraw/zinc/37/60/36/1170376036.db2.gz PIKJAFPXVSHDHN-MRVPVSSYSA-N 0 0 197.234 0.796 20 30 ACEDRN C#C[C@H](C)N(C)c1nc(C)cc(=O)[nH]1 1336609298 1170376398 /nfs/dbraw/zinc/37/63/98/1170376398.db2.gz SSTFLSYWTUNBQJ-QMMMGPOBSA-N 0 0 191.234 0.949 20 30 ACEDRN C=C(C)CCC(=O)N1CCOCN1 1336651403 1170376491 /nfs/dbraw/zinc/37/64/91/1170376491.db2.gz ZUBHYLRRFLDZQA-UHFFFAOYSA-N 0 0 184.239 0.664 20 30 ACEDRN C#Cc1ccc(N(C)C[C@@H](C)O)nc1 1336651559 1170376657 /nfs/dbraw/zinc/37/66/57/1170376657.db2.gz OMJRRUDJSOKGAS-SECBINFHSA-N 0 0 190.246 0.880 20 30 ACEDRN C#C[C@@H](C)N(C)c1nc(C)cc(=O)[nH]1 1336609297 1170376915 /nfs/dbraw/zinc/37/69/15/1170376915.db2.gz SSTFLSYWTUNBQJ-MRVPVSSYSA-N 0 0 191.234 0.949 20 30 ACEDRN N#CC1(CNc2ncc(O)cn2)CC1 1336622105 1170377064 /nfs/dbraw/zinc/37/70/64/1170377064.db2.gz GZDTYXCHRMISNK-UHFFFAOYSA-N 0 0 190.206 0.898 20 30 ACEDRN C=CC[C@H](NC(=O)C=C)C(=O)OCC 1336682018 1170377192 /nfs/dbraw/zinc/37/71/92/1170377192.db2.gz PIKJAFPXVSHDHN-QMMMGPOBSA-N 0 0 197.234 0.796 20 30 ACEDRN CCn1[nH]cnc1=NCCC#N 1336608754 1170377762 /nfs/dbraw/zinc/37/77/62/1170377762.db2.gz JSZQIPOBMJLOLC-UHFFFAOYSA-N 0 0 165.200 0.045 20 30 ACEDRN C=CCNC(=O)[C@@]1(C)CC(C)=NO1 1336728167 1170378634 /nfs/dbraw/zinc/37/86/34/1170378634.db2.gz UMWMTVLQYCJQEU-SECBINFHSA-N 0 0 182.223 0.844 20 30 ACEDRN C=CC(=O)NCC1(C#N)CCC1 1336702565 1170379324 /nfs/dbraw/zinc/37/93/24/1170379324.db2.gz OTQWNDKDUBJLAY-UHFFFAOYSA-N 0 0 164.208 0.982 20 30 ACEDRN C#CCn1cc(CNC(=O)C=C)cn1 1336706697 1170380391 /nfs/dbraw/zinc/38/03/91/1170380391.db2.gz ZFTSTZMWDBYPTC-UHFFFAOYSA-N 0 0 189.218 0.319 20 30 ACEDRN C=CCNC(=O)[C@]1(C)CC(C)=NO1 1336728168 1170380782 /nfs/dbraw/zinc/38/07/82/1170380782.db2.gz UMWMTVLQYCJQEU-VIFPVBQESA-N 0 0 182.223 0.844 20 30 ACEDRN C=C(C)CCC(=O)NCC(=O)OC 1336763513 1170381793 /nfs/dbraw/zinc/38/17/93/1170381793.db2.gz NQNWQEWISOZEAQ-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN COCC1CN(C(=O)CCCC#N)C1 1336859537 1170382935 /nfs/dbraw/zinc/38/29/35/1170382935.db2.gz VPWHQVTUKPHXGO-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C#CC(=O)NCCc1csc(=O)[nH]1 1336888365 1170382976 /nfs/dbraw/zinc/38/29/76/1170382976.db2.gz IUVGNLNXWCRZOW-UHFFFAOYSA-N 0 0 196.231 0.141 20 30 ACEDRN C#CCNC(=O)[C@@]1(C)CC(C)=NO1 1336839079 1170383078 /nfs/dbraw/zinc/38/30/78/1170383078.db2.gz JHXKZJGSNJKANI-SECBINFHSA-N 0 0 180.207 0.291 20 30 ACEDRN COCc1cn(CC2(C#N)CC2)nn1 1336937740 1170383147 /nfs/dbraw/zinc/38/31/47/1170383147.db2.gz ZCOZVRSWCYOGKS-UHFFFAOYSA-N 0 0 192.222 0.728 20 30 ACEDRN C#Cc1ccc(N(CC)CCO)nc1 1336945190 1170384116 /nfs/dbraw/zinc/38/41/16/1170384116.db2.gz BXOGTBOVDWUEAX-UHFFFAOYSA-N 0 0 190.246 0.882 20 30 ACEDRN CC#CCN(C)c1nnnn1C(C)C 1336939768 1170384402 /nfs/dbraw/zinc/38/44/02/1170384402.db2.gz OXTOMCWGBXMWNA-UHFFFAOYSA-N 0 0 193.254 0.714 20 30 ACEDRN C=CCn1nnnc1N1CC=CCC1 1336939752 1170384550 /nfs/dbraw/zinc/38/45/50/1170384550.db2.gz OOGAAYUGVQTUBG-UHFFFAOYSA-N 0 0 191.238 0.625 20 30 ACEDRN C#CCNC(=O)[C@]1(C)CC(C)=NO1 1336839080 1170384612 /nfs/dbraw/zinc/38/46/12/1170384612.db2.gz JHXKZJGSNJKANI-VIFPVBQESA-N 0 0 180.207 0.291 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1C[C@@H]1F 1337004595 1170384977 /nfs/dbraw/zinc/38/49/77/1170384977.db2.gz OOGSISXWKMLPAH-RQJHMYQMSA-N 0 0 170.187 0.716 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1C[C@@H]1F 1337004591 1170385012 /nfs/dbraw/zinc/38/50/12/1170385012.db2.gz OOGSISXWKMLPAH-BQBZGAKWSA-N 0 0 170.187 0.716 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1C[C@H]1F 1337004593 1170385083 /nfs/dbraw/zinc/38/50/83/1170385083.db2.gz OOGSISXWKMLPAH-RNFRBKRXSA-N 0 0 170.187 0.716 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1C[C@H]1F 1337004592 1170385101 /nfs/dbraw/zinc/38/51/01/1170385101.db2.gz OOGSISXWKMLPAH-NKWVEPMBSA-N 0 0 170.187 0.716 20 30 ACEDRN C[C@H]1COCC1=NN(C)[C@H](C)CO 1336980097 1170385177 /nfs/dbraw/zinc/38/51/77/1170385177.db2.gz CRIQLXCDWBGBIK-JGVFFNPUSA-N 0 0 186.255 0.321 20 30 ACEDRN Cc1nnn(N=C[C@@H]2CCOC2)c1C 1336983174 1170385192 /nfs/dbraw/zinc/38/51/92/1170385192.db2.gz VCBOOJLBUSFXBQ-VIFPVBQESA-N 0 0 194.238 0.765 20 30 ACEDRN C[C@@H]1COCC1=NN(C)[C@@H](C)CO 1336980099 1170385522 /nfs/dbraw/zinc/38/55/22/1170385522.db2.gz CRIQLXCDWBGBIK-SFYZADRCSA-N 0 0 186.255 0.321 20 30 ACEDRN C=C1CCN(c2ncnn2C)CC1 1337034249 1170385595 /nfs/dbraw/zinc/38/55/95/1170385595.db2.gz MOPKWDAIAVIRPH-UHFFFAOYSA-N 0 0 178.239 0.972 20 30 ACEDRN C[C@@H]1COCC1=NN(C)[C@H](C)CO 1336980095 1170385821 /nfs/dbraw/zinc/38/58/21/1170385821.db2.gz CRIQLXCDWBGBIK-HTQZYQBOSA-N 0 0 186.255 0.321 20 30 ACEDRN Cc1nnn(N=C[C@H]2CCOC2)c1C 1336983171 1170386015 /nfs/dbraw/zinc/38/60/15/1170386015.db2.gz VCBOOJLBUSFXBQ-SECBINFHSA-N 0 0 194.238 0.765 20 30 ACEDRN C#CCCNC(=O)[C@@H](F)CC 1337077249 1170386302 /nfs/dbraw/zinc/38/63/02/1170386302.db2.gz WEARMECHFIPPJD-ZETCQYMHSA-N 0 0 157.188 0.874 20 30 ACEDRN C[C@@H](CO)N(C)N=C1COC[C@@H]1C 1336980100 1170386685 /nfs/dbraw/zinc/38/66/85/1170386685.db2.gz CRIQLXCDWBGBIK-YUMQZZPRSA-N 0 0 186.255 0.321 20 30 ACEDRN N#Cc1cncnc1N1CC(F)(F)C1 1336991692 1170386713 /nfs/dbraw/zinc/38/67/13/1170386713.db2.gz QOTKUTGVTZYUKA-UHFFFAOYSA-N 0 0 196.160 0.804 20 30 ACEDRN C#Cc1ccc(N(C)C[C@H](C)O)nc1 1336998653 1170386891 /nfs/dbraw/zinc/38/68/91/1170386891.db2.gz OMJRRUDJSOKGAS-VIFPVBQESA-N 0 0 190.246 0.880 20 30 ACEDRN C#CCCNC(=O)[C@H](F)CC 1337077248 1170387134 /nfs/dbraw/zinc/38/71/34/1170387134.db2.gz WEARMECHFIPPJD-SSDOTTSWSA-N 0 0 157.188 0.874 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H](C)CO 1337195698 1170387569 /nfs/dbraw/zinc/38/75/69/1170387569.db2.gz ABHNMQGBGAMQSL-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN CC1=NO[C@](C)(C(=O)NCCC#N)C1 1337250573 1170387661 /nfs/dbraw/zinc/38/76/61/1170387661.db2.gz TVZOGILTPVDBGU-VIFPVBQESA-N 0 0 195.222 0.571 20 30 ACEDRN C=C(C)CCC(=O)N=c1nc[nH]n1C 1337137631 1170387836 /nfs/dbraw/zinc/38/78/36/1170387836.db2.gz ZQTGZBSHEDKZNN-UHFFFAOYSA-N 0 0 194.238 0.532 20 30 ACEDRN C[C@@H]1COCC1=NN[C@@H]1CCC[C@H]1O 1337189296 1170387940 /nfs/dbraw/zinc/38/79/40/1170387940.db2.gz BXQAEQFVOCVYIZ-NQMVMOMDSA-N 0 0 198.266 0.512 20 30 ACEDRN CC[C@@H](F)C(=O)NC1=NO[C@H](C)C1 1337152395 1170388242 /nfs/dbraw/zinc/38/82/42/1170388242.db2.gz VKEUCOMGRGDMEH-PHDIDXHHSA-N 0 0 188.202 0.973 20 30 ACEDRN C#CCN(C)C(=O)[C@]1(C)CC(C)=NO1 1337192777 1170388337 /nfs/dbraw/zinc/38/83/37/1170388337.db2.gz VQNYDYBECSTJML-JTQLQIEISA-N 0 0 194.234 0.633 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H](F)CC 1337237589 1170388404 /nfs/dbraw/zinc/38/84/04/1170388404.db2.gz QTUKLQMUSBJCDL-HTQZYQBOSA-N 0 0 187.214 0.235 20 30 ACEDRN CC[C@@H](F)C(=O)NC1=NO[C@@H](C)C1 1337152388 1170388568 /nfs/dbraw/zinc/38/85/68/1170388568.db2.gz VKEUCOMGRGDMEH-NTSWFWBYSA-N 0 0 188.202 0.973 20 30 ACEDRN C[C@H]1COCC1=NN[C@@H]1CCC[C@H]1O 1337189299 1170388765 /nfs/dbraw/zinc/38/87/65/1170388765.db2.gz BXQAEQFVOCVYIZ-QXFUBDJGSA-N 0 0 198.266 0.512 20 30 ACEDRN C#CCN(C)C(=O)[C@@]1(C)CC(C)=NO1 1337192784 1170389143 /nfs/dbraw/zinc/38/91/43/1170389143.db2.gz VQNYDYBECSTJML-SNVBAGLBSA-N 0 0 194.234 0.633 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1F 1337219615 1170389372 /nfs/dbraw/zinc/38/93/72/1170389372.db2.gz LBVNCUYSHZEGRP-PRJMDXOYSA-N 0 0 198.197 0.095 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1F 1337219613 1170389414 /nfs/dbraw/zinc/38/94/14/1170389414.db2.gz LBVNCUYSHZEGRP-BWZBUEFSSA-N 0 0 198.197 0.095 20 30 ACEDRN CC[C@H](F)C(=O)NC1=NO[C@@H](C)C1 1337152398 1170389599 /nfs/dbraw/zinc/38/95/99/1170389599.db2.gz VKEUCOMGRGDMEH-WDSKDSINSA-N 0 0 188.202 0.973 20 30 ACEDRN CC[C@H](F)C(=O)NC1=NO[C@H](C)C1 1337152397 1170389732 /nfs/dbraw/zinc/38/97/32/1170389732.db2.gz VKEUCOMGRGDMEH-RITPCOANSA-N 0 0 188.202 0.973 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)[C@H]1C[C@H]1F 1337219614 1170389796 /nfs/dbraw/zinc/38/97/96/1170389796.db2.gz LBVNCUYSHZEGRP-GJMOJQLCSA-N 0 0 198.197 0.095 20 30 ACEDRN CC1=NO[C@@](C)(C(=O)NCCC#N)C1 1337250572 1170389867 /nfs/dbraw/zinc/38/98/67/1170389867.db2.gz TVZOGILTPVDBGU-SECBINFHSA-N 0 0 195.222 0.571 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@@H](F)CC 1337237592 1170389960 /nfs/dbraw/zinc/38/99/60/1170389960.db2.gz QTUKLQMUSBJCDL-YUMQZZPRSA-N 0 0 187.214 0.235 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H](F)CC 1337237590 1170390087 /nfs/dbraw/zinc/39/00/87/1170390087.db2.gz QTUKLQMUSBJCDL-JGVFFNPUSA-N 0 0 187.214 0.235 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H](F)CC 1337237591 1170390120 /nfs/dbraw/zinc/39/01/20/1170390120.db2.gz QTUKLQMUSBJCDL-SFYZADRCSA-N 0 0 187.214 0.235 20 30 ACEDRN N#CC1CN(C(=O)c2ccns2)C1 1337290611 1170390600 /nfs/dbraw/zinc/39/06/00/1170390600.db2.gz WSYWIZOJDCWPHM-UHFFFAOYSA-N 0 0 193.231 0.739 20 30 ACEDRN C#CCCn1nnnc1N(C)CC 1337415869 1170391216 /nfs/dbraw/zinc/39/12/16/1170391216.db2.gz VZHHUTGPYGKDCY-UHFFFAOYSA-N 0 0 179.227 0.153 20 30 ACEDRN C=C1CN(C(=O)[C@]2(C)CC(C)=NO2)C1 1337296475 1170391887 /nfs/dbraw/zinc/39/18/87/1170391887.db2.gz SXQGFRGOKPXEFJ-JTQLQIEISA-N 0 0 194.234 0.940 20 30 ACEDRN C=C(C)CCC(=O)NN1CCOC1=O 1337361882 1170392380 /nfs/dbraw/zinc/39/23/80/1170392380.db2.gz SZDLSVZCQJLBKD-UHFFFAOYSA-N 0 0 198.222 0.826 20 30 ACEDRN C=C1CN(C(=O)[C@@]2(C)CC(C)=NO2)C1 1337296479 1170392508 /nfs/dbraw/zinc/39/25/08/1170392508.db2.gz SXQGFRGOKPXEFJ-SNVBAGLBSA-N 0 0 194.234 0.940 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@@H]1C[C@H]1F 1337448813 1170393362 /nfs/dbraw/zinc/39/33/62/1170393362.db2.gz MJFFBLAZOWCZHG-FSDSQADBSA-N 0 0 170.187 0.715 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@H]1C[C@H]1F 1337448811 1170393417 /nfs/dbraw/zinc/39/34/17/1170393417.db2.gz MJFFBLAZOWCZHG-DSYKOEDSSA-N 0 0 170.187 0.715 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)[C@@H]1C[C@H]1F 1337493394 1170393547 /nfs/dbraw/zinc/39/35/47/1170393547.db2.gz SNRBTYJUMRJSCO-RFZPGFLSSA-N 0 0 194.169 0.578 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@@H]1C[C@@H]1F 1337448814 1170395402 /nfs/dbraw/zinc/39/54/02/1170395402.db2.gz MJFFBLAZOWCZHG-QYNIQEEDSA-N 0 0 170.187 0.715 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)[C@@H]1C[C@@H]1F 1337493395 1170395078 /nfs/dbraw/zinc/39/50/78/1170395078.db2.gz SNRBTYJUMRJSCO-UHNVWZDZSA-N 0 0 194.169 0.578 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)[C@H]1C[C@H]1F 1337493393 1170395334 /nfs/dbraw/zinc/39/53/34/1170395334.db2.gz SNRBTYJUMRJSCO-CRCLSJGQSA-N 0 0 194.169 0.578 20 30 ACEDRN CCn1ncnc1N(C)CCC#N 1337749768 1170396286 /nfs/dbraw/zinc/39/62/86/1170396286.db2.gz ABVMKIVHCZOVAA-UHFFFAOYSA-N 0 0 179.227 0.648 20 30 ACEDRN N#CCN1CCC2(CC1)COC(=O)N2 1337652499 1170396580 /nfs/dbraw/zinc/39/65/80/1170396580.db2.gz BDHKOCZSYNQFLT-UHFFFAOYSA-N 0 0 195.222 0.084 20 30 ACEDRN N#CCCNc1ncc(O)cn1 1337854317 1170399344 /nfs/dbraw/zinc/39/93/44/1170399344.db2.gz LVNXRXYYIARUQG-UHFFFAOYSA-N 0 0 164.168 0.508 20 30 ACEDRN C#Cc1ccc(NC[C@@H](C)O)nc1 1337751300 1170397540 /nfs/dbraw/zinc/39/75/40/1170397540.db2.gz UAQWJFFXKHYYHX-MRVPVSSYSA-N 0 0 176.219 0.856 20 30 ACEDRN N#CC1CCN(C(=O)CCO)CC1 1337810951 1170399984 /nfs/dbraw/zinc/39/99/84/1170399984.db2.gz VOJNVGSKLCRZHD-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN C#C[C@H](C)N(C)c1ncnn1CC 1337854177 1170400440 /nfs/dbraw/zinc/40/04/40/1170400440.db2.gz KFLVTACHMYRLJV-QMMMGPOBSA-N 0 0 178.239 0.756 20 30 ACEDRN C#CCCNc1ncnn1CC 1337864652 1170400895 /nfs/dbraw/zinc/40/08/95/1170400895.db2.gz FYJAYFOIGDWSRT-UHFFFAOYSA-N 0 0 164.212 0.155 20 30 ACEDRN C#C[C@@H](C)N(C)c1ncnn1CC 1337854175 1170400905 /nfs/dbraw/zinc/40/09/05/1170400905.db2.gz KFLVTACHMYRLJV-MRVPVSSYSA-N 0 0 178.239 0.756 20 30 ACEDRN N#CC1(CNc2ccnc(N)n2)CC1 1337858264 1170401334 /nfs/dbraw/zinc/40/13/34/1170401334.db2.gz FJFHREBIIAZQEO-UHFFFAOYSA-N 0 0 189.222 0.774 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)C1(C)COC1 1337809771 1170401772 /nfs/dbraw/zinc/40/17/72/1170401772.db2.gz VXXSXMGVSVNNGA-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)C1(C)COC1 1337809774 1170402490 /nfs/dbraw/zinc/40/24/90/1170402490.db2.gz VXXSXMGVSVNNGA-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCn1[nH]cnc1=NCC1(C#N)CC1 1337972462 1170402822 /nfs/dbraw/zinc/40/28/22/1170402822.db2.gz CIFATDWFKLLYJE-UHFFFAOYSA-N 0 0 191.238 0.436 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1C[C@H]1F 1338085805 1170403081 /nfs/dbraw/zinc/40/30/81/1170403081.db2.gz UXHQMBJCHJONOX-DSYKOEDSSA-N 0 0 170.187 0.763 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2C[C@H]2F)CCC1 1338023841 1170403179 /nfs/dbraw/zinc/40/31/79/1170403179.db2.gz KYRAHJPPWGDUKB-RNFRBKRXSA-N 0 0 182.198 0.907 20 30 ACEDRN C=CCOCC(=O)Nc1n[nH]nc1C 1338011999 1170403326 /nfs/dbraw/zinc/40/33/26/1170403326.db2.gz SEVMRQZAWFETSC-UHFFFAOYSA-N 0 0 196.210 0.254 20 30 ACEDRN C=C[C@H](CO)Nc1ncc(O)cn1 1338042622 1170403873 /nfs/dbraw/zinc/40/38/73/1170403873.db2.gz KOJVXGCDTZQNME-ZCFIWIBFSA-N 0 0 181.195 0.141 20 30 ACEDRN CCn1[nH]cnc1=NCC(C)(C)C#N 1337916669 1170404024 /nfs/dbraw/zinc/40/40/24/1170404024.db2.gz STRUCESYEHNWQW-UHFFFAOYSA-N 0 0 193.254 0.682 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2C[C@@H]2F)CCC1 1338023842 1170404018 /nfs/dbraw/zinc/40/40/18/1170404018.db2.gz KYRAHJPPWGDUKB-RQJHMYQMSA-N 0 0 182.198 0.907 20 30 ACEDRN C#Cc1ccc(N[C@H]2C[C@H](O)C2)nc1 1337930017 1170404200 /nfs/dbraw/zinc/40/42/00/1170404200.db2.gz WUJWWIIWBXUHAX-MGCOHNPYSA-N 0 0 188.230 0.998 20 30 ACEDRN C=C[C@H](CO)Nc1nc(C)cc(=O)[nH]1 1337929601 1170404315 /nfs/dbraw/zinc/40/43/15/1170404315.db2.gz NMKJSAUGBLMPKD-SSDOTTSWSA-N 0 0 195.222 0.449 20 30 ACEDRN C#Cc1ccc(N[C@@H]2CC[C@H]2O)nc1 1337906497 1170404967 /nfs/dbraw/zinc/40/49/67/1170404967.db2.gz IZRFFJCTWRDEBV-NXEZZACHSA-N 0 0 188.230 0.998 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1F 1338085806 1170404986 /nfs/dbraw/zinc/40/49/86/1170404986.db2.gz UXHQMBJCHJONOX-FSDSQADBSA-N 0 0 170.187 0.763 20 30 ACEDRN N#CC1(CNc2cc(N)ncn2)CC1 1337973912 1170405186 /nfs/dbraw/zinc/40/51/86/1170405186.db2.gz OCLXOIFEZIXQTP-UHFFFAOYSA-N 0 0 189.222 0.774 20 30 ACEDRN N#CC1(NC(=O)[C@H]2C[C@H]2F)CCC1 1338023839 1170405226 /nfs/dbraw/zinc/40/52/26/1170405226.db2.gz KYRAHJPPWGDUKB-NKWVEPMBSA-N 0 0 182.198 0.907 20 30 ACEDRN Cc1cc(=O)[nH]c(NCCC#N)n1 1337960626 1170405244 /nfs/dbraw/zinc/40/52/44/1170405244.db2.gz HDQMRJLLCCPNJG-UHFFFAOYSA-N 0 0 178.195 0.816 20 30 ACEDRN C#CCN(C)c1nnc(CCC)n1C 1338056790 1170405506 /nfs/dbraw/zinc/40/55/06/1170405506.db2.gz LOURSCHWCWKNOG-UHFFFAOYSA-N 0 0 192.266 0.837 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1[C@H]2CCCO[C@H]21 1338069621 1170406092 /nfs/dbraw/zinc/40/60/92/1170406092.db2.gz QEDFUWKNISGSET-SGIHWFKDSA-N 0 0 193.246 0.549 20 30 ACEDRN C=CCOCCNc1ncc(O)cn1 1337914515 1170406146 /nfs/dbraw/zinc/40/61/46/1170406146.db2.gz MWZCEPFCLKXRDW-UHFFFAOYSA-N 0 0 195.222 0.797 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1F 1338085807 1170406300 /nfs/dbraw/zinc/40/63/00/1170406300.db2.gz UXHQMBJCHJONOX-QYNIQEEDSA-N 0 0 170.187 0.763 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1[C@H]2CCCO[C@H]21 1338069622 1170406463 /nfs/dbraw/zinc/40/64/63/1170406463.db2.gz QEDFUWKNISGSET-ZYUZMQFOSA-N 0 0 193.246 0.549 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1C[C@@H]1F 1338085808 1170406543 /nfs/dbraw/zinc/40/65/43/1170406543.db2.gz UXHQMBJCHJONOX-VQVTYTSYSA-N 0 0 170.187 0.763 20 30 ACEDRN Cc1ocnc1C(=O)N(C)CCC#N 1338309505 1170407118 /nfs/dbraw/zinc/40/71/18/1170407118.db2.gz WZSXIUSWDBFILU-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1F 1338121353 1170407236 /nfs/dbraw/zinc/40/72/36/1170407236.db2.gz YHHSFAXQKCRLMC-KVQBGUIXSA-N 0 0 156.160 0.373 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1cc[nH]c1 1338134526 1170407673 /nfs/dbraw/zinc/40/76/73/1170407673.db2.gz SDNVIYCXZHGUJI-SECBINFHSA-N 0 0 194.234 0.946 20 30 ACEDRN C[C@H](CC#N)NC(=O)CCCC(N)=O 1338358487 1170407759 /nfs/dbraw/zinc/40/77/59/1170407759.db2.gz JLXYOBJEYKWFDT-SSDOTTSWSA-N 0 0 197.238 0.060 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1C[C@@H]1F 1338121354 1170407967 /nfs/dbraw/zinc/40/79/67/1170407967.db2.gz YHHSFAXQKCRLMC-ZLUOBGJFSA-N 0 0 156.160 0.373 20 30 ACEDRN COC(=O)N1CCCN(CC#N)CC1 1338249380 1170408012 /nfs/dbraw/zinc/40/80/12/1170408012.db2.gz UPBVFIOYMFKORV-UHFFFAOYSA-N 0 0 197.238 0.284 20 30 ACEDRN Cn1cccc(NC(=O)CC#N)c1=O 1338267962 1170408243 /nfs/dbraw/zinc/40/82/43/1170408243.db2.gz OSNWVNRSTZICAF-UHFFFAOYSA-N 0 0 191.190 0.237 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1cnco1 1338163788 1170408426 /nfs/dbraw/zinc/40/84/26/1170408426.db2.gz MUCJTJWSQDJYLB-SSDOTTSWSA-N 0 0 196.206 0.605 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CCCC(N)=O 1338358489 1170408525 /nfs/dbraw/zinc/40/85/25/1170408525.db2.gz JLXYOBJEYKWFDT-ZETCQYMHSA-N 0 0 197.238 0.060 20 30 ACEDRN C#C[C@@H](NC(=O)C=C)[C@H]1CCCO1 1338389692 1170408620 /nfs/dbraw/zinc/40/86/20/1170408620.db2.gz OEPNXGZSAVVULL-RKDXNWHRSA-N 0 0 179.219 0.469 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1cn[nH]c1 1338164736 1170408790 /nfs/dbraw/zinc/40/87/90/1170408790.db2.gz XYLIXAUHHJEPDP-QMMMGPOBSA-N 0 0 195.222 0.341 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1C[C@H]1F 1338121351 1170408982 /nfs/dbraw/zinc/40/89/82/1170408982.db2.gz YHHSFAXQKCRLMC-HCWXCVPCSA-N 0 0 156.160 0.373 20 30 ACEDRN C#C[C@H](NC(=O)C=C)[C@@H]1CCCO1 1338389691 1170409065 /nfs/dbraw/zinc/40/90/65/1170409065.db2.gz OEPNXGZSAVVULL-IUCAKERBSA-N 0 0 179.219 0.469 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1cc[nH]c1 1338134527 1170409213 /nfs/dbraw/zinc/40/92/13/1170409213.db2.gz SDNVIYCXZHGUJI-VIFPVBQESA-N 0 0 194.234 0.946 20 30 ACEDRN C#C[C@@H](NC(=O)C=C)[C@@H]1CCCO1 1338389689 1170409386 /nfs/dbraw/zinc/40/93/86/1170409386.db2.gz OEPNXGZSAVVULL-BDAKNGLRSA-N 0 0 179.219 0.469 20 30 ACEDRN C#C[C@H](NC(=O)C=C)[C@H]1CCCO1 1338389690 1170409655 /nfs/dbraw/zinc/40/96/55/1170409655.db2.gz OEPNXGZSAVVULL-DTWKUNHWSA-N 0 0 179.219 0.469 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1F 1338121352 1170409869 /nfs/dbraw/zinc/40/98/69/1170409869.db2.gz YHHSFAXQKCRLMC-JKUQZMGJSA-N 0 0 156.160 0.373 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1cn[nH]c1 1338164733 1170409898 /nfs/dbraw/zinc/40/98/98/1170409898.db2.gz XYLIXAUHHJEPDP-MRVPVSSYSA-N 0 0 195.222 0.341 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1cnco1 1338163789 1170409916 /nfs/dbraw/zinc/40/99/16/1170409916.db2.gz MUCJTJWSQDJYLB-ZETCQYMHSA-N 0 0 196.206 0.605 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)C=C 1338394133 1170410354 /nfs/dbraw/zinc/41/03/54/1170410354.db2.gz JUYVFLPQMAYBGK-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN N#CCC[C@@H](C#N)CNC/C=C/CO 1338487848 1170410380 /nfs/dbraw/zinc/41/03/80/1170410380.db2.gz HJDJWIMIAQPDII-YOLVWIGZSA-N 0 0 193.250 0.568 20 30 ACEDRN N#CCC[C@H](C#N)CNC/C=C/CO 1338487847 1170410423 /nfs/dbraw/zinc/41/04/23/1170410423.db2.gz HJDJWIMIAQPDII-TXXBHVLJSA-N 0 0 193.250 0.568 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)C=C 1338394132 1170410879 /nfs/dbraw/zinc/41/08/79/1170410879.db2.gz JUYVFLPQMAYBGK-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN N#CCC[C@H](C#N)CNC/C=C\CO 1338487845 1170411734 /nfs/dbraw/zinc/41/17/34/1170411734.db2.gz HJDJWIMIAQPDII-JWXWKVPASA-N 0 0 193.250 0.568 20 30 ACEDRN N#CCC[C@@H](C#N)CNC/C=C\CO 1338487846 1170411756 /nfs/dbraw/zinc/41/17/56/1170411756.db2.gz HJDJWIMIAQPDII-SYBPUXJVSA-N 0 0 193.250 0.568 20 30 ACEDRN N#Cc1cnnc(N2CC(F)(F)C2)c1 1338445074 1170411886 /nfs/dbraw/zinc/41/18/86/1170411886.db2.gz SOBONYVSHHTUEG-UHFFFAOYSA-N 0 0 196.160 0.804 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCC[C@@H]1OC 1338924910 1170412158 /nfs/dbraw/zinc/41/21/58/1170412158.db2.gz KMHOTUDUXBPCBJ-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)CCC(=O)N1CC(C)(O)C1 1338919170 1170412264 /nfs/dbraw/zinc/41/22/64/1170412264.db2.gz PQRFBEYZYRKRRK-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCC[C@H]1OC 1338924911 1170412310 /nfs/dbraw/zinc/41/23/10/1170412310.db2.gz KMHOTUDUXBPCBJ-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)[C@@]1(C)CC(C)=NO1 1338925855 1170412318 /nfs/dbraw/zinc/41/23/18/1170412318.db2.gz LXPOREKDXLJCCB-SNVBAGLBSA-N 0 0 194.234 0.681 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1C[C@@H]1F 1338882719 1170412337 /nfs/dbraw/zinc/41/23/37/1170412337.db2.gz RDNLNQXHXIISRP-FXQIFTODSA-N 0 0 169.199 0.825 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H](C)C(N)=O 1338866949 1170412356 /nfs/dbraw/zinc/41/23/56/1170412356.db2.gz FMDANAPFSFVSRZ-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN CC#CCNC(=O)[C@]1(C)CC(C)=NO1 1338925854 1170412476 /nfs/dbraw/zinc/41/24/76/1170412476.db2.gz LXPOREKDXLJCCB-JTQLQIEISA-N 0 0 194.234 0.681 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H](C)C(=O)NC 1338869645 1170412825 /nfs/dbraw/zinc/41/28/25/1170412825.db2.gz XBODQDVFXFRIKW-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H]1C[C@H]1F 1338917485 1170412841 /nfs/dbraw/zinc/41/28/41/1170412841.db2.gz SVNDHGBMFQQHDF-JGVFFNPUSA-N 0 0 180.182 0.330 20 30 ACEDRN C=C(C)CCC(=O)N(C)CC(=O)NC 1338820153 1170412864 /nfs/dbraw/zinc/41/28/64/1170412864.db2.gz WDMJGUDSWAPZJQ-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C#CCNC(=O)c1ocnc1CC 1338732538 1170412999 /nfs/dbraw/zinc/41/29/99/1170412999.db2.gz QXODBWHEVOWAJD-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1F 1338917667 1170413270 /nfs/dbraw/zinc/41/32/70/1170413270.db2.gz SVNDHGBMFQQHDF-SFYZADRCSA-N 0 0 180.182 0.330 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1C[C@H]1F 1338882717 1170413634 /nfs/dbraw/zinc/41/36/34/1170413634.db2.gz RDNLNQXHXIISRP-BIIVOSGPSA-N 0 0 169.199 0.825 20 30 ACEDRN Cc1nnc(C)n1N=Cc1ncc[nH]1 1338728404 1170413320 /nfs/dbraw/zinc/41/33/20/1170413320.db2.gz AHEZONHYGYZJFW-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN C=CCOCCNC(=O)[C@@H]1C[C@@H]1F 1338834773 1170413857 /nfs/dbraw/zinc/41/38/57/1170413857.db2.gz PNRYZOGNAHVAEY-SFYZADRCSA-N 0 0 187.214 0.663 20 30 ACEDRN CC#CCNC(=O)c1ocnc1CC 1338924137 1170413956 /nfs/dbraw/zinc/41/39/56/1170413956.db2.gz HICCGFSABOZLFI-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCC[C@H]1OC 1338924909 1170414001 /nfs/dbraw/zinc/41/40/01/1170414001.db2.gz KMHOTUDUXBPCBJ-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1F 1338882756 1170414076 /nfs/dbraw/zinc/41/40/76/1170414076.db2.gz RDNLNQXHXIISRP-XLPZGREQSA-N 0 0 169.199 0.825 20 30 ACEDRN C=CCOCCNC(=O)[C@@H]1C[C@H]1F 1338834771 1170414038 /nfs/dbraw/zinc/41/40/38/1170414038.db2.gz PNRYZOGNAHVAEY-HTQZYQBOSA-N 0 0 187.214 0.663 20 30 ACEDRN C=CCOCCNC(=O)[C@H]1C[C@@H]1F 1338834774 1170414139 /nfs/dbraw/zinc/41/41/39/1170414139.db2.gz PNRYZOGNAHVAEY-YUMQZZPRSA-N 0 0 187.214 0.663 20 30 ACEDRN C=CCOCCNC(=O)[C@H]1C[C@H]1F 1338834772 1170414146 /nfs/dbraw/zinc/41/41/46/1170414146.db2.gz PNRYZOGNAHVAEY-JGVFFNPUSA-N 0 0 187.214 0.663 20 30 ACEDRN CC1=NO[C@](C)(C(=O)N(C)CC#N)C1 1338822397 1170414153 /nfs/dbraw/zinc/41/41/53/1170414153.db2.gz WVRVYQHFXOUFKW-VIFPVBQESA-N 0 0 195.222 0.523 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@@H]1F 1338882754 1170414243 /nfs/dbraw/zinc/41/42/43/1170414243.db2.gz RDNLNQXHXIISRP-RNJXMRFFSA-N 0 0 169.199 0.825 20 30 ACEDRN C=C(C)CCC(=O)N[C@H](C)CO 1338709556 1170414295 /nfs/dbraw/zinc/41/42/95/1170414295.db2.gz ABHNMQGBGAMQSL-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H]1C[C@H]1F 1338917484 1170414482 /nfs/dbraw/zinc/41/44/82/1170414482.db2.gz SVNDHGBMFQQHDF-HTQZYQBOSA-N 0 0 180.182 0.330 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H]1C[C@@H]1F 1338917669 1170414371 /nfs/dbraw/zinc/41/43/71/1170414371.db2.gz SVNDHGBMFQQHDF-YUMQZZPRSA-N 0 0 180.182 0.330 20 30 ACEDRN C=C1CN(C(=O)C2CCOCC2)C1 1338968019 1170414660 /nfs/dbraw/zinc/41/46/60/1170414660.db2.gz JRIWJCRBEDJNEA-UHFFFAOYSA-N 0 0 181.235 0.811 20 30 ACEDRN CC1=NO[C@@](C)(C(=O)N(C)CC#N)C1 1338822396 1170414819 /nfs/dbraw/zinc/41/48/19/1170414819.db2.gz WVRVYQHFXOUFKW-SECBINFHSA-N 0 0 195.222 0.523 20 30 ACEDRN C=C(C)CCC(=O)NCc1nnn[n-]1 1338844336 1170414841 /nfs/dbraw/zinc/41/48/41/1170414841.db2.gz ARQORFJIPRLUDX-UHFFFAOYSA-N 0 0 195.226 0.172 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCC[C@@H]1OC 1338924913 1170414855 /nfs/dbraw/zinc/41/48/55/1170414855.db2.gz KMHOTUDUXBPCBJ-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@H]1F 1339073574 1170415567 /nfs/dbraw/zinc/41/55/67/1170415567.db2.gz SHZVCKQBQPRGAB-LYFYHCNISA-N 0 0 155.172 0.482 20 30 ACEDRN CC(=Nn1cnnc1)c1ccnn1C 1339126113 1170415863 /nfs/dbraw/zinc/41/58/63/1170415863.db2.gz QPIAVRCKJGXAPI-UHFFFAOYSA-N 0 0 190.210 0.284 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H]1COC[C@@H]1O 1339107800 1170416236 /nfs/dbraw/zinc/41/62/36/1170416236.db2.gz SPVZZMPNZTXVHD-BDAKNGLRSA-N 0 0 199.250 0.219 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@@H]1F 1339073589 1170416459 /nfs/dbraw/zinc/41/64/59/1170416459.db2.gz SHZVCKQBQPRGAB-XVMARJQXSA-N 0 0 155.172 0.482 20 30 ACEDRN C=C(C)CCC(=O)N[C@H]1CCOC1=O 1339049226 1170417103 /nfs/dbraw/zinc/41/71/03/1170417103.db2.gz GBHSIDDUCWMOMH-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1F 1339073586 1170417308 /nfs/dbraw/zinc/41/73/08/1170417308.db2.gz SHZVCKQBQPRGAB-RRKCRQDMSA-N 0 0 155.172 0.482 20 30 ACEDRN C[C@@H](CC(=O)NO)c1cnn(C)c1 1339282202 1170418199 /nfs/dbraw/zinc/41/81/99/1170418199.db2.gz ZZBNVGWWPGLCEN-LURJTMIESA-N 0 0 183.211 0.419 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCSC1 1339187694 1170418374 /nfs/dbraw/zinc/41/83/74/1170418374.db2.gz TYDSJAGIPFBFSY-SSDOTTSWSA-N 0 0 187.264 0.456 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCSC1 1339187695 1170418399 /nfs/dbraw/zinc/41/83/99/1170418399.db2.gz TYDSJAGIPFBFSY-ZETCQYMHSA-N 0 0 187.264 0.456 20 30 ACEDRN C[C@H](CC(=O)NO)c1cnn(C)c1 1339282203 1170418419 /nfs/dbraw/zinc/41/84/19/1170418419.db2.gz ZZBNVGWWPGLCEN-ZCFIWIBFSA-N 0 0 183.211 0.419 20 30 ACEDRN C=CC[S@@](=O)Cc1ncnn1C 1339305740 1170418583 /nfs/dbraw/zinc/41/85/83/1170418583.db2.gz MCJFYIHMCIDANY-GFCCVEGCSA-N 0 0 185.252 0.250 20 30 ACEDRN C#CCNC(=O)c1cnc(C(C)C)[nH]1 1339267701 1170418739 /nfs/dbraw/zinc/41/87/39/1170418739.db2.gz OGRYAQWHYVNLKN-UHFFFAOYSA-N 0 0 191.234 0.896 20 30 ACEDRN C#CCCCNC(=O)CC1COC1 1339410316 1170419297 /nfs/dbraw/zinc/41/92/97/1170419297.db2.gz RCSARGCRPIPRJW-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CCC[C@@H]1C[C@H]1NC(=O)C#CCOC 1339359118 1170419341 /nfs/dbraw/zinc/41/93/41/1170419341.db2.gz NPQSDNNVHXKYGZ-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CC[S@](=O)Cc1ncnn1C 1339305741 1170419699 /nfs/dbraw/zinc/41/96/99/1170419699.db2.gz MCJFYIHMCIDANY-LBPRGKRZSA-N 0 0 185.252 0.250 20 30 ACEDRN CCN(CC(C)=O)C(=O)C#CCOC 1339443670 1170420095 /nfs/dbraw/zinc/42/00/95/1170420095.db2.gz KRKLITLVTHAJRO-UHFFFAOYSA-N 0 0 197.234 0.074 20 30 ACEDRN COCn1cc(NC(=O)CC#N)cn1 1339568292 1170420153 /nfs/dbraw/zinc/42/01/53/1170420153.db2.gz NNFWSQZOVMMKOW-UHFFFAOYSA-N 0 0 194.194 0.339 20 30 ACEDRN C=C(CO)C(=O)NCc1cccnc1 1339550273 1170420705 /nfs/dbraw/zinc/42/07/05/1170420705.db2.gz XUKNRENLNQNVDP-UHFFFAOYSA-N 0 0 192.218 0.246 20 30 ACEDRN C#CCCCN=c1nc[nH]n1CC 1339595689 1170420855 /nfs/dbraw/zinc/42/08/55/1170420855.db2.gz JFLYXUQGFNLNAY-UHFFFAOYSA-N 0 0 178.239 0.545 20 30 ACEDRN CC#CC(=O)Nc1n[nH]cc1OC 1339615985 1170421064 /nfs/dbraw/zinc/42/10/64/1170421064.db2.gz AZUFCNFZIHIEKM-UHFFFAOYSA-N 0 0 179.179 0.380 20 30 ACEDRN COc1c[nH]nc1NC(=O)CC#N 1339616468 1170421102 /nfs/dbraw/zinc/42/11/02/1170421102.db2.gz HCWAEKXQXSQRPC-UHFFFAOYSA-N 0 0 180.167 0.270 20 30 ACEDRN C[C@@H](C#N)CNc1cc(N)ncn1 1339596767 1170421109 /nfs/dbraw/zinc/42/11/09/1170421109.db2.gz PWZZLQGNHKTZPW-LURJTMIESA-N 0 0 177.211 0.630 20 30 ACEDRN CC(=O)C1(NC(=O)C#CC2CC2)CC1 1339552339 1170421183 /nfs/dbraw/zinc/42/11/83/1170421183.db2.gz CNFZECUCGIPOIJ-UHFFFAOYSA-N 0 0 191.230 0.638 20 30 ACEDRN N#CCNC(=O)CCc1cnccn1 1339619346 1170421585 /nfs/dbraw/zinc/42/15/85/1170421585.db2.gz OWTBJRJDFGEIKO-UHFFFAOYSA-N 0 0 190.206 0.049 20 30 ACEDRN C[C@H](C#N)CNc1cc(N)ncn1 1339596779 1170421728 /nfs/dbraw/zinc/42/17/28/1170421728.db2.gz PWZZLQGNHKTZPW-ZCFIWIBFSA-N 0 0 177.211 0.630 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC1OCCCO1 1339637687 1170421787 /nfs/dbraw/zinc/42/17/87/1170421787.db2.gz SCNSMPUDMYVXCI-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN C=CC[C@@H](C)NC(=O)N1CC[C@H]1CO 1340066010 1170422215 /nfs/dbraw/zinc/42/22/15/1170422215.db2.gz UYCORYTYNVGOSU-BDAKNGLRSA-N 0 0 198.266 0.727 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1noc(C)n1 1339997664 1170422468 /nfs/dbraw/zinc/42/24/68/1170422468.db2.gz GZHXFVYYCYQXFI-ZCFIWIBFSA-N 0 0 193.206 0.579 20 30 ACEDRN C=CC[C@@H](C)NC(=O)N1CC[C@@H]1CO 1340066014 1170422573 /nfs/dbraw/zinc/42/25/73/1170422573.db2.gz UYCORYTYNVGOSU-RKDXNWHRSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CC[C@H](C)NC(=O)N1CC[C@@H]1CO 1340066011 1170422865 /nfs/dbraw/zinc/42/28/65/1170422865.db2.gz UYCORYTYNVGOSU-DTWKUNHWSA-N 0 0 198.266 0.727 20 30 ACEDRN Cc1nnc(CN(C)CCC#N)o1 1340039935 1170422883 /nfs/dbraw/zinc/42/28/83/1170422883.db2.gz ODTSUVWDQKTMOV-UHFFFAOYSA-N 0 0 180.211 0.724 20 30 ACEDRN Cn1ncc2c1C[C@@H](C(=O)NO)CC2 1339844015 1170422975 /nfs/dbraw/zinc/42/29/75/1170422975.db2.gz LNQFEFDDZCYPJM-LURJTMIESA-N 0 0 195.222 0.030 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1noc(C)n1 1339997663 1170423036 /nfs/dbraw/zinc/42/30/36/1170423036.db2.gz GZHXFVYYCYQXFI-LURJTMIESA-N 0 0 193.206 0.579 20 30 ACEDRN Cn1ncc2c1C[C@H](C(=O)NO)CC2 1339844016 1170423249 /nfs/dbraw/zinc/42/32/49/1170423249.db2.gz LNQFEFDDZCYPJM-ZCFIWIBFSA-N 0 0 195.222 0.030 20 30 ACEDRN C#CCCNC(=O)N[C@@H](CO)C(C)C 1339923050 1170423362 /nfs/dbraw/zinc/42/33/62/1170423362.db2.gz QGJANCXYBNMSFD-VIFPVBQESA-N 0 0 198.266 0.326 20 30 ACEDRN C=CC[C@H](C)NC(=O)N1CC[C@H]1CO 1340066013 1170423692 /nfs/dbraw/zinc/42/36/92/1170423692.db2.gz UYCORYTYNVGOSU-IUCAKERBSA-N 0 0 198.266 0.727 20 30 ACEDRN CC#CC(=O)N(C)Cc1nccn1C 1339983148 1170423719 /nfs/dbraw/zinc/42/37/19/1170423719.db2.gz KYVGYGUIYBYNRJ-UHFFFAOYSA-N 0 0 191.234 0.402 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@@H]1C 1339820398 1170423904 /nfs/dbraw/zinc/42/39/04/1170423904.db2.gz XSZXSSHQDGDCIC-ZETCQYMHSA-N 0 0 155.197 0.156 20 30 ACEDRN C=CCN(C)c1nnc([C@H](C)O)n1C 1340003587 1170424164 /nfs/dbraw/zinc/42/41/64/1170424164.db2.gz LXNWWRKMXSTQQK-ZETCQYMHSA-N 0 0 196.254 0.491 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@H]1C 1339820397 1170424277 /nfs/dbraw/zinc/42/42/77/1170424277.db2.gz XSZXSSHQDGDCIC-SSDOTTSWSA-N 0 0 155.197 0.156 20 30 ACEDRN C[C@H](C#N)N(c1nnnn1C)C1CC1 1340208506 1170425088 /nfs/dbraw/zinc/42/50/88/1170425088.db2.gz LARGZNRMBKHHEQ-ZCFIWIBFSA-N 0 0 192.226 0.091 20 30 ACEDRN C[C@@H](C#N)N(c1nnnn1C)C1CC1 1340208505 1170425927 /nfs/dbraw/zinc/42/59/27/1170425927.db2.gz LARGZNRMBKHHEQ-LURJTMIESA-N 0 0 192.226 0.091 20 30 ACEDRN N#CCNC(=O)c1cnoc1C1CC1 1340800572 1170429456 /nfs/dbraw/zinc/42/94/56/1170429456.db2.gz FSYALETZKFWXNM-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN CC#CCNC(=O)N[C@@H](CO)C(C)C 1340805047 1170430298 /nfs/dbraw/zinc/43/02/98/1170430298.db2.gz SLQQAWKOKIZTNO-VIFPVBQESA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](CO)C(C)C 1340847138 1170430317 /nfs/dbraw/zinc/43/03/17/1170430317.db2.gz XPOZERHHXDEODL-BDAKNGLRSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CO)C(C)C 1340847140 1170430378 /nfs/dbraw/zinc/43/03/78/1170430378.db2.gz XPOZERHHXDEODL-IUCAKERBSA-N 0 0 198.266 0.324 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1341244038 1170432560 /nfs/dbraw/zinc/43/25/60/1170432560.db2.gz KFXMMKGJKXTDRE-DJLDLDEBSA-N 0 0 194.234 0.239 20 30 ACEDRN Cc1nnc(C)n1N=Cc1cc[nH]n1 1341146283 1170432699 /nfs/dbraw/zinc/43/26/99/1170432699.db2.gz WWHLVUZAPMVWQB-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN C#CC[N@H+](C)CCOC1CC1 1341344771 1170434561 /nfs/dbraw/zinc/43/45/61/1170434561.db2.gz KAAWEFLMTOAWCY-UHFFFAOYSA-N 0 0 153.225 0.730 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NCC#N)CCC1=O 1341406704 1170434732 /nfs/dbraw/zinc/43/47/32/1170434732.db2.gz KUPQAAGFLRCHHB-JGVFFNPUSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NCC#N)CCC1=O 1341406705 1170435297 /nfs/dbraw/zinc/43/52/97/1170435297.db2.gz KUPQAAGFLRCHHB-SFYZADRCSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NCC#N)CCC1=O 1341406694 1170435990 /nfs/dbraw/zinc/43/59/90/1170435990.db2.gz KUPQAAGFLRCHHB-HTQZYQBOSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NCC#N)CCC1=O 1341406707 1170436356 /nfs/dbraw/zinc/43/63/56/1170436356.db2.gz KUPQAAGFLRCHHB-YUMQZZPRSA-N 0 0 194.234 0.631 20 30 ACEDRN C=CCN(C)c1nnc([C@@H](C)O)n1C 1341529526 1170437801 /nfs/dbraw/zinc/43/78/01/1170437801.db2.gz LXNWWRKMXSTQQK-SSDOTTSWSA-N 0 0 196.254 0.491 20 30 ACEDRN C=CCC[C@@H]1CCCN1C(=O)CON 1341668272 1170439272 /nfs/dbraw/zinc/43/92/72/1170439272.db2.gz JTRJIUYVMDEBEJ-SECBINFHSA-N 0 0 198.266 0.834 20 30 ACEDRN C=CCC[C@H]1CCCN1C(=O)CON 1341668273 1170440006 /nfs/dbraw/zinc/44/00/06/1170440006.db2.gz JTRJIUYVMDEBEJ-VIFPVBQESA-N 0 0 198.266 0.834 20 30 ACEDRN C[C@@H](c1nncn1C)N(C)CCC#N 1342031638 1170441863 /nfs/dbraw/zinc/44/18/63/1170441863.db2.gz HEKMFUWLNUIUNN-QMMMGPOBSA-N 0 0 193.254 0.722 20 30 ACEDRN C=C(C)CCC(=O)[C@@H](C#N)C(=O)NC 1341979870 1170442201 /nfs/dbraw/zinc/44/22/01/1170442201.db2.gz ITDNUPLXKKFCFW-MRVPVSSYSA-N 0 0 194.234 0.798 20 30 ACEDRN C=C(C)CCC(=O)[C@H](C#N)C(=O)NC 1341979871 1170443379 /nfs/dbraw/zinc/44/33/79/1170443379.db2.gz ITDNUPLXKKFCFW-QMMMGPOBSA-N 0 0 194.234 0.798 20 30 ACEDRN C[C@H](c1nncn1C)N(C)CCC#N 1342031617 1170443407 /nfs/dbraw/zinc/44/34/07/1170443407.db2.gz HEKMFUWLNUIUNN-MRVPVSSYSA-N 0 0 193.254 0.722 20 30 ACEDRN N#CC1(C(=O)NCCCON)CCC1 1342063262 1170443743 /nfs/dbraw/zinc/44/37/43/1170443743.db2.gz NTMSDZANFNBBGW-UHFFFAOYSA-N 0 0 197.238 0.077 20 30 ACEDRN C#CCOCC[N@@H+](C)[C@H](C=C)C(=O)[O-] 688048725 976163731 /nfs/dbraw/zinc/16/37/31/976163731.db2.gz XJPPXRDLVSZMQG-SECBINFHSA-N 0 0 197.234 0.207 20 30 ACEDRN C#CCOCC[N@@H+](C)[C@@H](C=C)C(=O)[O-] 688048727 976164052 /nfs/dbraw/zinc/16/40/52/976164052.db2.gz XJPPXRDLVSZMQG-VIFPVBQESA-N 0 0 197.234 0.207 20 30 ACEDRN N#CCCCCCC(=O)NCC(N)=O 1342209684 1170445315 /nfs/dbraw/zinc/44/53/15/1170445315.db2.gz AMZYHJNJMJEIQF-UHFFFAOYSA-N 0 0 197.238 0.062 20 30 ACEDRN C#CC[C@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1342621216 1170446354 /nfs/dbraw/zinc/44/63/54/1170446354.db2.gz NHKDYHWTYGHHHV-XLPZGREQSA-N 0 0 197.190 0.607 20 30 ACEDRN C#CC[C@@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1342621161 1170447087 /nfs/dbraw/zinc/44/70/87/1170447087.db2.gz NHKDYHWTYGHHHV-BWZBUEFSSA-N 0 0 197.190 0.607 20 30 ACEDRN C#CC(=O)Nc1ncc(CCO)s1 1343077878 1170454021 /nfs/dbraw/zinc/45/40/21/1170454021.db2.gz STMIIKDJRWTFEZ-UHFFFAOYSA-N 0 0 196.231 0.250 20 30 ACEDRN N#CCCCCOC(=O)CCC(N)=O 1342594203 1170448258 /nfs/dbraw/zinc/44/82/58/1170448258.db2.gz ZHAIOGRLARQUMS-UHFFFAOYSA-N 0 0 198.222 0.489 20 30 ACEDRN C#CCCOC(=O)c1ccc(C)nn1 1342358674 1170448285 /nfs/dbraw/zinc/44/82/85/1170448285.db2.gz NQKUMIHFZNMQIB-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1ccon1 1342762166 1170449408 /nfs/dbraw/zinc/44/94/08/1170449408.db2.gz HTXIUXMEVIEHCV-SSDOTTSWSA-N 0 0 196.206 0.605 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1cocn1 1342745200 1170449877 /nfs/dbraw/zinc/44/98/77/1170449877.db2.gz QQEIGGYYEYOZLX-ZETCQYMHSA-N 0 0 196.206 0.605 20 30 ACEDRN N#C[C@H](OC(=O)CCC(N)=O)C1CC1 1342725048 1170449939 /nfs/dbraw/zinc/44/99/39/1170449939.db2.gz UTPCDNFUIBUHQL-ZETCQYMHSA-N 0 0 196.206 0.097 20 30 ACEDRN COCC#CC(=O)NC/C=C/Cl 1342708812 1170449965 /nfs/dbraw/zinc/44/99/65/1170449965.db2.gz PLZTUUNXNTUUHB-HWKANZROSA-N 0 0 187.626 0.505 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1ccon1 1342762168 1170450050 /nfs/dbraw/zinc/45/00/50/1170450050.db2.gz HTXIUXMEVIEHCV-ZETCQYMHSA-N 0 0 196.206 0.605 20 30 ACEDRN C#CC[C@H](C)OC(=O)c1cncn1C 1342623537 1170450382 /nfs/dbraw/zinc/45/03/82/1170450382.db2.gz RNDQEKXZWHMZEI-QMMMGPOBSA-N 0 0 192.218 0.989 20 30 ACEDRN C#CC[C@@H](C)OC(=O)c1cncn1C 1342623536 1170450400 /nfs/dbraw/zinc/45/04/00/1170450400.db2.gz RNDQEKXZWHMZEI-MRVPVSSYSA-N 0 0 192.218 0.989 20 30 ACEDRN COCC#CC(=O)NC/C=C\Cl 1342708825 1170450438 /nfs/dbraw/zinc/45/04/38/1170450438.db2.gz PLZTUUNXNTUUHB-HYXAFXHYSA-N 0 0 187.626 0.505 20 30 ACEDRN N#C[C@@H](OC(=O)CCC(N)=O)C1CC1 1342725047 1170450594 /nfs/dbraw/zinc/45/05/94/1170450594.db2.gz UTPCDNFUIBUHQL-SSDOTTSWSA-N 0 0 196.206 0.097 20 30 ACEDRN C#CC(=O)NCc1nccn1C(F)F 1342759274 1170450599 /nfs/dbraw/zinc/45/05/99/1170450599.db2.gz XHQLXXSKXHRBLU-UHFFFAOYSA-N 0 0 199.160 0.528 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 1342668674 1170450643 /nfs/dbraw/zinc/45/06/43/1170450643.db2.gz WQDZDDHFTGDCKY-MVHNUAHISA-N 0 0 192.214 0.776 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1cocn1 1342745199 1170450722 /nfs/dbraw/zinc/45/07/22/1170450722.db2.gz QQEIGGYYEYOZLX-SSDOTTSWSA-N 0 0 196.206 0.605 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 1342668677 1170450843 /nfs/dbraw/zinc/45/08/43/1170450843.db2.gz WQDZDDHFTGDCKY-ZRUAGYDASA-N 0 0 192.214 0.776 20 30 ACEDRN Cc1cc(NC(=O)CC#N)c[nH]c1=O 1342895336 1170451576 /nfs/dbraw/zinc/45/15/76/1170451576.db2.gz ZYDCUZCBZJJHSJ-UHFFFAOYSA-N 0 0 191.190 0.948 20 30 ACEDRN Cn1ccnc1[C@H](C#N)C(=O)CCF 1342924838 1170451647 /nfs/dbraw/zinc/45/16/47/1170451647.db2.gz OGAQAIGHIQAAIZ-SSDOTTSWSA-N 0 0 195.197 0.956 20 30 ACEDRN CC(C)(C#N)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 1342944010 1170451849 /nfs/dbraw/zinc/45/18/49/1170451849.db2.gz JKLJPVKOIOBYJI-PHDIDXHHSA-N 0 0 198.178 0.497 20 30 ACEDRN C#CCNC(=O)c1c[nH]nc1CCC 1342862610 1170452187 /nfs/dbraw/zinc/45/21/87/1170452187.db2.gz VNQRPAKRKXDYMB-UHFFFAOYSA-N 0 0 191.234 0.725 20 30 ACEDRN Cn1nc(C(=O)NO)cc1C(F)F 1342861900 1170452296 /nfs/dbraw/zinc/45/22/96/1170452296.db2.gz AWNQWYUDWINJNP-UHFFFAOYSA-N 0 0 191.137 0.477 20 30 ACEDRN Cc1noc([C@H](C)NC(=O)CC#N)n1 1342877369 1170452805 /nfs/dbraw/zinc/45/28/05/1170452805.db2.gz KRHDPMAHFPFFJR-YFKPBYRVSA-N 0 0 194.194 0.469 20 30 ACEDRN Cn1ccnc1[C@@H](C#N)C(=O)CCF 1342924839 1170452824 /nfs/dbraw/zinc/45/28/24/1170452824.db2.gz OGAQAIGHIQAAIZ-ZETCQYMHSA-N 0 0 195.197 0.956 20 30 ACEDRN Cc1noc([C@@H](C)NC(=O)CC#N)n1 1342877367 1170452978 /nfs/dbraw/zinc/45/29/78/1170452978.db2.gz KRHDPMAHFPFFJR-RXMQYKEDSA-N 0 0 194.194 0.469 20 30 ACEDRN C=CCCC(=O)NCCCON 1342815063 1170453263 /nfs/dbraw/zinc/45/32/63/1170453263.db2.gz UMNLWDHMUVOYJI-UHFFFAOYSA-N 0 0 172.228 0.349 20 30 ACEDRN CCc1noc(CCCC(=O)NO)n1 1343216691 1170453728 /nfs/dbraw/zinc/45/37/28/1170453728.db2.gz COYVLUWPGKBIGI-UHFFFAOYSA-N 0 0 199.210 0.460 20 30 ACEDRN C#C[C@@H](OC(=O)CCC(N)=O)C1CC1 1343041144 1170454181 /nfs/dbraw/zinc/45/41/81/1170454181.db2.gz DXPPGNDPJKKAOF-MRVPVSSYSA-N 0 0 195.218 0.207 20 30 ACEDRN C[C@H](C#N)COC(=O)Cc1cc[nH]n1 1342993166 1170454217 /nfs/dbraw/zinc/45/42/17/1170454217.db2.gz LPCBMAFDNMHVEL-SSDOTTSWSA-N 0 0 193.206 0.655 20 30 ACEDRN C#C[C@H](OC(=O)CCC(N)=O)C1CC1 1343041146 1170454249 /nfs/dbraw/zinc/45/42/49/1170454249.db2.gz DXPPGNDPJKKAOF-QMMMGPOBSA-N 0 0 195.218 0.207 20 30 ACEDRN C#CC(=O)Nc1cn(C)c(=O)cc1C 1343058869 1170454270 /nfs/dbraw/zinc/45/42/70/1170454270.db2.gz VVZWELMMYQXBMK-UHFFFAOYSA-N 0 0 190.202 0.265 20 30 ACEDRN C#C[C@H](CC)OC(=O)CCC(N)=O 1343280385 1170454451 /nfs/dbraw/zinc/45/44/51/1170454451.db2.gz ACNLPKBVKZMJID-SSDOTTSWSA-N 0 0 183.207 0.207 20 30 ACEDRN C#C[C@@H](CC)OC(=O)CCC(N)=O 1343280386 1170455111 /nfs/dbraw/zinc/45/51/11/1170455111.db2.gz ACNLPKBVKZMJID-ZETCQYMHSA-N 0 0 183.207 0.207 20 30 ACEDRN C[C@@H](C#N)COC(=O)Cc1cc[nH]n1 1342993168 1170455265 /nfs/dbraw/zinc/45/52/65/1170455265.db2.gz LPCBMAFDNMHVEL-ZETCQYMHSA-N 0 0 193.206 0.655 20 30 ACEDRN C#C[C@H](CC)OC(=O)Cc1cc[nH]n1 1343289500 1170455594 /nfs/dbraw/zinc/45/55/94/1170455594.db2.gz ZOMVNQNSSVZJNH-SECBINFHSA-N 0 0 192.218 0.907 20 30 ACEDRN C#C[C@@H](CC)OC(=O)Cc1cc[nH]n1 1343289502 1170455962 /nfs/dbraw/zinc/45/59/62/1170455962.db2.gz ZOMVNQNSSVZJNH-VIFPVBQESA-N 0 0 192.218 0.907 20 30 ACEDRN C=C[C@H](C)OC(=O)CCC(N)=O 1343397672 1170456483 /nfs/dbraw/zinc/45/64/83/1170456483.db2.gz XLGOWUYWHGDVJX-LURJTMIESA-N 0 0 171.196 0.370 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CC[C@@H]1CO 1343337330 1170456746 /nfs/dbraw/zinc/45/67/46/1170456746.db2.gz SPKMVXQSEJMLGD-JGVFFNPUSA-N 0 0 184.239 0.337 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CC[C@@H]1CO 1343337329 1170456977 /nfs/dbraw/zinc/45/69/77/1170456977.db2.gz SPKMVXQSEJMLGD-HTQZYQBOSA-N 0 0 184.239 0.337 20 30 ACEDRN C=C[C@H](C)OC(=O)CCn1cnnn1 1343398177 1170457014 /nfs/dbraw/zinc/45/70/14/1170457014.db2.gz ZOBQZBQVRMUELY-ZETCQYMHSA-N 0 0 196.210 0.181 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CC[C@H]1CO 1343337332 1170457748 /nfs/dbraw/zinc/45/77/48/1170457748.db2.gz SPKMVXQSEJMLGD-YUMQZZPRSA-N 0 0 184.239 0.337 20 30 ACEDRN C=C[C@@H](C)OC(=O)CCC(N)=O 1343397673 1170457779 /nfs/dbraw/zinc/45/77/79/1170457779.db2.gz XLGOWUYWHGDVJX-ZCFIWIBFSA-N 0 0 171.196 0.370 20 30 ACEDRN C#CC(=O)N1CC(F)(F)C1 1343307132 1170457841 /nfs/dbraw/zinc/45/78/41/1170457841.db2.gz WBGNEBFBAOMFSW-UHFFFAOYSA-N 0 0 145.108 0.097 20 30 ACEDRN C=C[C@@H](C)OC(=O)CCn1cnnn1 1343398174 1170457933 /nfs/dbraw/zinc/45/79/33/1170457933.db2.gz ZOBQZBQVRMUELY-SSDOTTSWSA-N 0 0 196.210 0.181 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CC[C@H]1CO 1343337331 1170457955 /nfs/dbraw/zinc/45/79/55/1170457955.db2.gz SPKMVXQSEJMLGD-SFYZADRCSA-N 0 0 184.239 0.337 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](CCO)CC1CC1 688425055 976177829 /nfs/dbraw/zinc/17/78/29/976177829.db2.gz RBTQDKRWERMQAH-SECBINFHSA-N 0 0 199.250 0.330 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](CCO)CC1CC1 688425061 976177923 /nfs/dbraw/zinc/17/79/23/976177923.db2.gz RBTQDKRWERMQAH-VIFPVBQESA-N 0 0 199.250 0.330 20 30 ACEDRN COC[C@H](C#N)OC(=O)CCF 1343953479 1170459228 /nfs/dbraw/zinc/45/92/28/1170459228.db2.gz OLTAIPMMZYAWOH-LURJTMIESA-N 0 0 175.159 0.428 20 30 ACEDRN CC(C)[C@H](C#N)OC(=O)CCC(N)=O 1343925015 1170459237 /nfs/dbraw/zinc/45/92/37/1170459237.db2.gz DALOTKHQJNWLDC-ZETCQYMHSA-N 0 0 198.222 0.343 20 30 ACEDRN C#CCOC(=O)c1nc[nH]c1C 1343736931 1170459437 /nfs/dbraw/zinc/45/94/37/1170459437.db2.gz SKNKBSYROCCCGF-UHFFFAOYSA-N 0 0 164.164 0.508 20 30 ACEDRN C=C(C)CCC(=O)O[C@@H]1CNC(=O)C1 1343720069 1170459736 /nfs/dbraw/zinc/45/97/36/1170459736.db2.gz TTZCHCKHXQWHQV-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN Cc1nc(NC(=O)[C@@H](C)C#N)nn1C 1343988403 1170460070 /nfs/dbraw/zinc/46/00/70/1170460070.db2.gz FOXAIVFXLWJYIX-YFKPBYRVSA-N 0 0 193.210 0.222 20 30 ACEDRN N#CC1CN(C(=O)c2ccncn2)C1 1344001195 1170460099 /nfs/dbraw/zinc/46/00/99/1170460099.db2.gz CAAOBNVIWLFJMB-UHFFFAOYSA-N 0 0 188.190 0.072 20 30 ACEDRN C#CCCCN1C(=O)NC2(CC2)C1=O 1343703760 1170460268 /nfs/dbraw/zinc/46/02/68/1170460268.db2.gz AWYGXJZHLGSGGT-UHFFFAOYSA-N 0 0 192.218 0.484 20 30 ACEDRN C=C[C@@H](COC)N1C(=O)CN(C)C1=O 1343711923 1170460532 /nfs/dbraw/zinc/46/05/32/1170460532.db2.gz MKRVRWCUOLHJAY-ZETCQYMHSA-N 0 0 198.222 0.081 20 30 ACEDRN C#CCC[C@H](C)OC(=O)CNC(C)=O 1343744917 1170460345 /nfs/dbraw/zinc/46/03/45/1170460345.db2.gz MOXIOKQRXMHBEG-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCNC(=O)[C@@H]([NH3+])CCCC=C 1343907947 1170460447 /nfs/dbraw/zinc/46/04/47/1170460447.db2.gz PLAKUXDBLCBXOY-VIFPVBQESA-N 0 0 180.251 0.419 20 30 ACEDRN C#CCC[C@@H](C)OC(=O)CNC(C)=O 1343744821 1170460524 /nfs/dbraw/zinc/46/05/24/1170460524.db2.gz MOXIOKQRXMHBEG-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC(C)[C@@H](C#N)OC(=O)CCC(N)=O 1343925010 1170460527 /nfs/dbraw/zinc/46/05/27/1170460527.db2.gz DALOTKHQJNWLDC-SSDOTTSWSA-N 0 0 198.222 0.343 20 30 ACEDRN C#CCNC(=O)[C@H]([NH3+])CCCC=C 1343907946 1170460595 /nfs/dbraw/zinc/46/05/95/1170460595.db2.gz PLAKUXDBLCBXOY-SECBINFHSA-N 0 0 180.251 0.419 20 30 ACEDRN C=C[C@H](COC)N1C(=O)CN(C)C1=O 1343711921 1170460604 /nfs/dbraw/zinc/46/06/04/1170460604.db2.gz MKRVRWCUOLHJAY-SSDOTTSWSA-N 0 0 198.222 0.081 20 30 ACEDRN Cc1nc(NC(=O)[C@H](C)C#N)nn1C 1343988402 1170460979 /nfs/dbraw/zinc/46/09/79/1170460979.db2.gz FOXAIVFXLWJYIX-RXMQYKEDSA-N 0 0 193.210 0.222 20 30 ACEDRN COC[C@@H](C#N)OC(=O)CCF 1343953480 1170461109 /nfs/dbraw/zinc/46/11/09/1170461109.db2.gz OLTAIPMMZYAWOH-ZCFIWIBFSA-N 0 0 175.159 0.428 20 30 ACEDRN N#CC1(OC(=O)CCC(N)=O)CCC1 1344385849 1170461473 /nfs/dbraw/zinc/46/14/73/1170461473.db2.gz FQFMZDKPDWBAMG-UHFFFAOYSA-N 0 0 196.206 0.241 20 30 ACEDRN N#CCC(=O)N1CC([C@H]2CCOC2)C1 1344360043 1170462458 /nfs/dbraw/zinc/46/24/58/1170462458.db2.gz IPAUMASZCBUOLI-QMMMGPOBSA-N 0 0 194.234 0.395 20 30 ACEDRN Cc1nn[nH]c1C(=O)NCCCC#N 1344084183 1170462789 /nfs/dbraw/zinc/46/27/89/1170462789.db2.gz UMCSNMWKBBNXCV-UHFFFAOYSA-N 0 0 193.210 0.147 20 30 ACEDRN N#CCC(=O)N1CC([C@@H]2CCOC2)C1 1344360042 1170463313 /nfs/dbraw/zinc/46/33/13/1170463313.db2.gz IPAUMASZCBUOLI-MRVPVSSYSA-N 0 0 194.234 0.395 20 30 ACEDRN C=C(CO)C(=O)NC1(C)CCOCC1 1344129766 1170463358 /nfs/dbraw/zinc/46/33/58/1170463358.db2.gz RFOFCKDRPSPPBF-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN N#CC1CN(C(=O)c2cncnc2)C1 1344087471 1170463653 /nfs/dbraw/zinc/46/36/53/1170463653.db2.gz OXTNWGFGCWTETO-UHFFFAOYSA-N 0 0 188.190 0.072 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1nc(C)no1 1344653837 1170464562 /nfs/dbraw/zinc/46/45/62/1170464562.db2.gz BJTSETMLAODFFA-LURJTMIESA-N 0 0 193.206 0.579 20 30 ACEDRN C#CCNN=C(C)c1ccnc(C)n1 1344439546 1170464642 /nfs/dbraw/zinc/46/46/42/1170464642.db2.gz WGMZCHAEOZDRJG-UHFFFAOYSA-N 0 0 188.234 0.732 20 30 ACEDRN CC(C)(C#N)OC(=O)Cc1cc[nH]n1 1344452694 1170464738 /nfs/dbraw/zinc/46/47/38/1170464738.db2.gz OQZCUXAIBKNMQH-UHFFFAOYSA-N 0 0 193.206 0.798 20 30 ACEDRN C#CCN(CC#N)C(=O)c1cocn1 1344533737 1170464805 /nfs/dbraw/zinc/46/48/05/1170464805.db2.gz KUGOOQMNOUACNE-UHFFFAOYSA-N 0 0 189.174 0.274 20 30 ACEDRN N#CCCNC(=O)CCc1c[nH]cn1 1344393986 1170465549 /nfs/dbraw/zinc/46/55/49/1170465549.db2.gz UYPGKNKCVSRMNI-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN CC[C@@H](CC#N)OC(=O)CCC(N)=O 1344581514 1170465639 /nfs/dbraw/zinc/46/56/39/1170465639.db2.gz ZYQDXWOOHGIMGQ-ZETCQYMHSA-N 0 0 198.222 0.487 20 30 ACEDRN CC[C@H](CC#N)OC(=O)CCC(N)=O 1344581512 1170465802 /nfs/dbraw/zinc/46/58/02/1170465802.db2.gz ZYQDXWOOHGIMGQ-SSDOTTSWSA-N 0 0 198.222 0.487 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1nc(C)no1 1344653838 1170465842 /nfs/dbraw/zinc/46/58/42/1170465842.db2.gz BJTSETMLAODFFA-ZCFIWIBFSA-N 0 0 193.206 0.579 20 30 ACEDRN CC(C)(C#N)OC(=O)CCC(N)=O 1344453635 1170465862 /nfs/dbraw/zinc/46/58/62/1170465862.db2.gz YTBVSZBGXPUSBE-UHFFFAOYSA-N 0 0 184.195 0.097 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1=CCOCC1 1344394380 1170465889 /nfs/dbraw/zinc/46/58/89/1170465889.db2.gz UAVBWQXWWVERJI-VIFPVBQESA-N 0 0 194.234 0.751 20 30 ACEDRN C#CCC[C@@H](C)OC(=O)CCC(N)=O 1345060165 1170466627 /nfs/dbraw/zinc/46/66/27/1170466627.db2.gz RVPQSZOBHVJBSG-MRVPVSSYSA-N 0 0 197.234 0.597 20 30 ACEDRN C#CCOCCC(=O)OCC1COC1 1344944969 1170466712 /nfs/dbraw/zinc/46/67/12/1170466712.db2.gz MJSXYTFLPKLWBE-UHFFFAOYSA-N 0 0 198.218 0.216 20 30 ACEDRN C#CCOCCOC(=O)CCF 1344712433 1170466823 /nfs/dbraw/zinc/46/68/23/1170466823.db2.gz JVVUJAUNMBGANA-UHFFFAOYSA-N 0 0 174.171 0.539 20 30 ACEDRN CC(C)(O)COC(=O)CCCC#N 1344858823 1170467425 /nfs/dbraw/zinc/46/74/25/1170467425.db2.gz QWQUTLGFLANWFJ-UHFFFAOYSA-N 0 0 185.223 0.994 20 30 ACEDRN C#CCC[C@H](C)OC(=O)CCC(N)=O 1345060166 1170467524 /nfs/dbraw/zinc/46/75/24/1170467524.db2.gz RVPQSZOBHVJBSG-QMMMGPOBSA-N 0 0 197.234 0.597 20 30 ACEDRN C#CCN(Cc1cn[nH]n1)CC1CC1 1345030413 1170467567 /nfs/dbraw/zinc/46/75/67/1170467567.db2.gz ROSRLAPGZBYYIG-UHFFFAOYSA-N 0 0 190.250 0.650 20 30 ACEDRN C=CCCCC(=O)NCCCON 1345308352 1170470259 /nfs/dbraw/zinc/47/02/59/1170470259.db2.gz XSVJHYBPKPNSHA-UHFFFAOYSA-N 0 0 186.255 0.739 20 30 ACEDRN C=C(C)CCC(=O)OCCC(N)=O 1345150520 1170470268 /nfs/dbraw/zinc/47/02/68/1170470268.db2.gz QEPUZEFWGFELCQ-UHFFFAOYSA-N 0 0 185.223 0.761 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@H]1C[C@H]1F 1345427889 1170470482 /nfs/dbraw/zinc/47/04/82/1170470482.db2.gz PHVMPWVRKQBWQN-LYFYHCNISA-N 0 0 187.170 0.426 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@H]1C[C@@H]1F 1345427884 1170470555 /nfs/dbraw/zinc/47/05/55/1170470555.db2.gz PHVMPWVRKQBWQN-ACZMJKKPSA-N 0 0 187.170 0.426 20 30 ACEDRN N#Cc1ccc(COC(=O)CO)s1 1345395318 1170470574 /nfs/dbraw/zinc/47/05/74/1170470574.db2.gz KUOMJVSCQHSPFI-UHFFFAOYSA-N 0 0 197.215 0.655 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@@H]1C[C@@H]1F 1345427891 1170470699 /nfs/dbraw/zinc/47/06/99/1170470699.db2.gz PHVMPWVRKQBWQN-XVMARJQXSA-N 0 0 187.170 0.426 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@@H]1C[C@H]1F 1345427890 1170470889 /nfs/dbraw/zinc/47/08/89/1170470889.db2.gz PHVMPWVRKQBWQN-RRKCRQDMSA-N 0 0 187.170 0.426 20 30 ACEDRN C=C(CC)C(=O)NCCCC(N)=O 1345622965 1170471572 /nfs/dbraw/zinc/47/15/72/1170471572.db2.gz SYZCDDMPSVBRSU-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN C=C(C)[C@@H](C)OC(=O)CCC(N)=O 1345552705 1170471624 /nfs/dbraw/zinc/47/16/24/1170471624.db2.gz RWIRYVWPWINAOK-SSDOTTSWSA-N 0 0 185.223 0.760 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@H]1F 1345491585 1170471830 /nfs/dbraw/zinc/47/18/30/1170471830.db2.gz PDHWRTAPGNWJGG-NTSWFWBYSA-N 0 0 143.161 0.647 20 30 ACEDRN C=C(C)[C@H](C)OC(=O)CCC(N)=O 1345552706 1170472285 /nfs/dbraw/zinc/47/22/85/1170472285.db2.gz RWIRYVWPWINAOK-ZETCQYMHSA-N 0 0 185.223 0.760 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@@H]1F 1345491680 1170472503 /nfs/dbraw/zinc/47/25/03/1170472503.db2.gz PDHWRTAPGNWJGG-WDSKDSINSA-N 0 0 143.161 0.647 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@@H]1F 1345491678 1170472534 /nfs/dbraw/zinc/47/25/34/1170472534.db2.gz PDHWRTAPGNWJGG-RITPCOANSA-N 0 0 143.161 0.647 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@H]1F 1345491677 1170473078 /nfs/dbraw/zinc/47/30/78/1170473078.db2.gz PDHWRTAPGNWJGG-PHDIDXHHSA-N 0 0 143.161 0.647 20 30 ACEDRN C#CC[N@H+](C[C@](C)(O)C(=O)[O-])C(C)C 688806284 976193143 /nfs/dbraw/zinc/19/31/43/976193143.db2.gz UCJIFGOUQXKHHG-JTQLQIEISA-N 0 0 199.250 0.166 20 30 ACEDRN C#CC[N@H+](C[C@@](C)(O)C(=O)[O-])C(C)C 688806308 976193232 /nfs/dbraw/zinc/19/32/32/976193232.db2.gz UCJIFGOUQXKHHG-SNVBAGLBSA-N 0 0 199.250 0.166 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@@H]1C[C@H]1F 1345662589 1170473703 /nfs/dbraw/zinc/47/37/03/1170473703.db2.gz DATZGOBUBCVXME-BWZBUEFSSA-N 0 0 184.214 0.962 20 30 ACEDRN C=C(CC)C(=O)N(CC#N)CC#N 1345844412 1170474103 /nfs/dbraw/zinc/47/41/03/1170474103.db2.gz QETBFVOMAOSJAU-UHFFFAOYSA-N 0 0 177.207 0.828 20 30 ACEDRN N#CCCNC(=O)NCCC(F)F 1345868433 1170474366 /nfs/dbraw/zinc/47/43/66/1170474366.db2.gz AGEYFMLFNAULCM-UHFFFAOYSA-N 0 0 191.181 0.854 20 30 ACEDRN N#Cc1cc(=O)n(CCF)cn1 1345932100 1170474389 /nfs/dbraw/zinc/47/43/89/1170474389.db2.gz SJYNSJAGGHPTLS-UHFFFAOYSA-N 0 0 167.143 0.084 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H]1C[C@H]1F 1345662673 1170474859 /nfs/dbraw/zinc/47/48/59/1170474859.db2.gz DATZGOBUBCVXME-GJMOJQLCSA-N 0 0 184.214 0.962 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H]1C[C@@H]1F 1345662670 1170474874 /nfs/dbraw/zinc/47/48/74/1170474874.db2.gz DATZGOBUBCVXME-CSMHCCOUSA-N 0 0 184.214 0.962 20 30 ACEDRN C=C(CC)C(=O)NCCC(=O)NC 1345810374 1170475227 /nfs/dbraw/zinc/47/52/27/1170475227.db2.gz DWUYQECRDKMKIR-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@@H]1C[C@@H]1F 1345662677 1170475459 /nfs/dbraw/zinc/47/54/59/1170475459.db2.gz DATZGOBUBCVXME-PRJMDXOYSA-N 0 0 184.214 0.962 20 30 ACEDRN C=CC1(OC(=O)CCC(N)=O)CC1 1345971959 1170475619 /nfs/dbraw/zinc/47/56/19/1170475619.db2.gz INDDQVXLZSTDKF-UHFFFAOYSA-N 0 0 183.207 0.514 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@H]1F 1346095963 1170476196 /nfs/dbraw/zinc/47/61/96/1170476196.db2.gz PCHKZNRYRRPJTL-PHDIDXHHSA-N 0 0 141.145 0.094 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)NCCC 1346106697 1170476291 /nfs/dbraw/zinc/47/62/91/1170476291.db2.gz LOGPNEAZWDNWEA-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@@H]1F 1346095964 1170476349 /nfs/dbraw/zinc/47/63/49/1170476349.db2.gz PCHKZNRYRRPJTL-RITPCOANSA-N 0 0 141.145 0.094 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@H]1F 1346095960 1170476470 /nfs/dbraw/zinc/47/64/70/1170476470.db2.gz PCHKZNRYRRPJTL-NTSWFWBYSA-N 0 0 141.145 0.094 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@H]1CCOC1=O 1346114754 1170476492 /nfs/dbraw/zinc/47/64/92/1170476492.db2.gz VLDPQQLXUSFMTD-RQJHMYQMSA-N 0 0 198.222 0.176 20 30 ACEDRN C[C@H](CC#N)OC(=O)c1ncn(C)n1 1346088122 1170476720 /nfs/dbraw/zinc/47/67/20/1170476720.db2.gz PGQDYHMPGQNGIK-ZCFIWIBFSA-N 0 0 194.194 0.274 20 30 ACEDRN C[C@@H](CC#N)OC(=O)c1ncn(C)n1 1346088119 1170476731 /nfs/dbraw/zinc/47/67/31/1170476731.db2.gz PGQDYHMPGQNGIK-LURJTMIESA-N 0 0 194.194 0.274 20 30 ACEDRN CCC#CCOC(=O)CCC(N)=O 1346023004 1170477024 /nfs/dbraw/zinc/47/70/24/1170477024.db2.gz IAHTYYFCWUCLGS-UHFFFAOYSA-N 0 0 183.207 0.209 20 30 ACEDRN C=CC(=O)N[C@@H]1CC[C@H](C#N)C1 1346090903 1170477073 /nfs/dbraw/zinc/47/70/73/1170477073.db2.gz OIYIPPKIIJCCOA-JGVFFNPUSA-N 0 0 164.208 0.981 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H]1CCOC1=O 1346114752 1170477202 /nfs/dbraw/zinc/47/72/02/1170477202.db2.gz VLDPQQLXUSFMTD-BQBZGAKWSA-N 0 0 198.222 0.176 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCC(=O)C2)CC1 1346081565 1170477473 /nfs/dbraw/zinc/47/74/73/1170477473.db2.gz WTGJTYSVWKGLPA-SSDOTTSWSA-N 0 0 192.218 0.528 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCC(=O)C2)CC1 1346081566 1170477770 /nfs/dbraw/zinc/47/77/70/1170477770.db2.gz WTGJTYSVWKGLPA-ZETCQYMHSA-N 0 0 192.218 0.528 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H](C#N)CC 1346195845 1170478574 /nfs/dbraw/zinc/47/85/74/1170478574.db2.gz LEUHCPRLFWWJKN-IUCAKERBSA-N 0 0 196.250 0.853 20 30 ACEDRN C#CCNC(=O)CCc1nccn1C 1346234868 1170478607 /nfs/dbraw/zinc/47/86/07/1170478607.db2.gz UBRHVNFEEDDVPO-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN C=C(CC)C(=O)N1CCOC[C@@H]1C#N 1346146253 1170478668 /nfs/dbraw/zinc/47/86/68/1170478668.db2.gz OSBFIUSRYCNVGE-VIFPVBQESA-N 0 0 194.234 0.704 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@@H](C#N)CC 1346195843 1170478927 /nfs/dbraw/zinc/47/89/27/1170478927.db2.gz LEUHCPRLFWWJKN-BDAKNGLRSA-N 0 0 196.250 0.853 20 30 ACEDRN C=C(CC)C(=O)N1CCOC[C@H]1C#N 1346146252 1170478935 /nfs/dbraw/zinc/47/89/35/1170478935.db2.gz OSBFIUSRYCNVGE-SECBINFHSA-N 0 0 194.234 0.704 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H](C#N)CC 1346195848 1170478969 /nfs/dbraw/zinc/47/89/69/1170478969.db2.gz LEUHCPRLFWWJKN-RKDXNWHRSA-N 0 0 196.250 0.853 20 30 ACEDRN C=C(CC)C(=O)N(C)CC(=O)OC 1346153756 1170479386 /nfs/dbraw/zinc/47/93/86/1170479386.db2.gz SYODBIHEHYAOIZ-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H](C#N)CC 1346195844 1170479459 /nfs/dbraw/zinc/47/94/59/1170479459.db2.gz LEUHCPRLFWWJKN-DTWKUNHWSA-N 0 0 196.250 0.853 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2C[C@@H]2F)CC1 1346356368 1170479941 /nfs/dbraw/zinc/47/99/41/1170479941.db2.gz XPYGBPURBAJERH-RITPCOANSA-N 0 0 168.171 0.517 20 30 ACEDRN N#CC1(NC(=O)[C@H]2C[C@H]2F)CC1 1346356347 1170480048 /nfs/dbraw/zinc/48/00/48/1170480048.db2.gz XPYGBPURBAJERH-NTSWFWBYSA-N 0 0 168.171 0.517 20 30 ACEDRN C=C(CC)C(=O)N(C)CC#N 1346388449 1170480073 /nfs/dbraw/zinc/48/00/73/1170480073.db2.gz NKHSQAHXWPCZRE-UHFFFAOYSA-N 0 0 152.197 0.935 20 30 ACEDRN N#CCCNC(=O)NC[C@@H]1CCOC1 1346331285 1170480076 /nfs/dbraw/zinc/48/00/76/1170480076.db2.gz PCJFNSZFKFQUTJ-QMMMGPOBSA-N 0 0 197.238 0.236 20 30 ACEDRN N#CC1(NC(=O)[C@H]2C[C@@H]2F)CC1 1346356369 1170480127 /nfs/dbraw/zinc/48/01/27/1170480127.db2.gz XPYGBPURBAJERH-WDSKDSINSA-N 0 0 168.171 0.517 20 30 ACEDRN N#CCCNC(=O)NC[C@H]1CCOC1 1346331284 1170480404 /nfs/dbraw/zinc/48/04/04/1170480404.db2.gz PCJFNSZFKFQUTJ-MRVPVSSYSA-N 0 0 197.238 0.236 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2C[C@H]2F)CC1 1346356367 1170480444 /nfs/dbraw/zinc/48/04/44/1170480444.db2.gz XPYGBPURBAJERH-PHDIDXHHSA-N 0 0 168.171 0.517 20 30 ACEDRN C#CCOC(=O)C[C@H]1CCC(=O)NC1 1346572853 1170480968 /nfs/dbraw/zinc/48/09/68/1170480968.db2.gz WNBQWAFPPIJDHZ-MRVPVSSYSA-N 0 0 195.218 0.079 20 30 ACEDRN C=C(CC)C(=O)N1CCO[C@H](OC)C1 1346672366 1170481474 /nfs/dbraw/zinc/48/14/74/1170481474.db2.gz SPLMTSZDWKUMDP-VIFPVBQESA-N 0 0 199.250 0.784 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1C[C@@H]1F 1346520300 1170481774 /nfs/dbraw/zinc/48/17/74/1170481774.db2.gz OLIVTGGDORPTPX-SFYZADRCSA-N 0 0 169.199 0.874 20 30 ACEDRN C=C(C)CCC(=O)N(C)CC(=O)OC 1346526829 1170481865 /nfs/dbraw/zinc/48/18/65/1170481865.db2.gz QSDBLTKOUGHHER-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN C#CCOC(=O)C[C@@H]1CCC(=O)NC1 1346572854 1170481885 /nfs/dbraw/zinc/48/18/85/1170481885.db2.gz WNBQWAFPPIJDHZ-QMMMGPOBSA-N 0 0 195.218 0.079 20 30 ACEDRN CC#CCCNC(=O)[C@H]1C[C@@H]1F 1346520301 1170481983 /nfs/dbraw/zinc/48/19/83/1170481983.db2.gz OLIVTGGDORPTPX-YUMQZZPRSA-N 0 0 169.199 0.874 20 30 ACEDRN C=C(C)COC(=O)CCC(N)=O 1346572541 1170482025 /nfs/dbraw/zinc/48/20/25/1170482025.db2.gz RKTSUMSRFWQSDW-UHFFFAOYSA-N 0 0 171.196 0.371 20 30 ACEDRN CC#CCCNC(=O)[C@H]1C[C@H]1F 1346520297 1170482115 /nfs/dbraw/zinc/48/21/15/1170482115.db2.gz OLIVTGGDORPTPX-JGVFFNPUSA-N 0 0 169.199 0.874 20 30 ACEDRN C=C(CC)C(=O)N1CCC[C@@H]1CO 1346486829 1170482195 /nfs/dbraw/zinc/48/21/95/1170482195.db2.gz QLZIDXZPHBXXPZ-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1CCN(C)C1=O 1346666181 1170482261 /nfs/dbraw/zinc/48/22/61/1170482261.db2.gz MQFQAAUAHFHORV-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1C[C@H]1F 1346520278 1170482428 /nfs/dbraw/zinc/48/24/28/1170482428.db2.gz OLIVTGGDORPTPX-HTQZYQBOSA-N 0 0 169.199 0.874 20 30 ACEDRN Cc1ncccc1CC(=O)NCC#N 1346533567 1170482519 /nfs/dbraw/zinc/48/25/19/1170482519.db2.gz PFHJWQHCELLVGP-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN C=C(CC)C(=O)NN1CCCC1=O 1346520227 1170482617 /nfs/dbraw/zinc/48/26/17/1170482617.db2.gz ODXOOWLXKLLKEG-UHFFFAOYSA-N 0 0 182.223 0.606 20 30 ACEDRN C=C(CC)C(=O)N1CCO[C@@H](OC)C1 1346672365 1170482733 /nfs/dbraw/zinc/48/27/33/1170482733.db2.gz SPLMTSZDWKUMDP-SECBINFHSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)C(=O)N(C)C 1346669029 1170482757 /nfs/dbraw/zinc/48/27/57/1170482757.db2.gz ULKVTWMVQRNLTA-MRVPVSSYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=C(C)CNC(=O)NCCCON 1346666523 1170482881 /nfs/dbraw/zinc/48/28/81/1170482881.db2.gz ZOHDDLYKXIUBKH-UHFFFAOYSA-N 0 0 187.243 0.142 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1CCN(C)C1=O 1346666182 1170482969 /nfs/dbraw/zinc/48/29/69/1170482969.db2.gz MQFQAAUAHFHORV-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(CC)C(=O)N1CCC[C@H]1CO 1346767432 1170483306 /nfs/dbraw/zinc/48/33/06/1170483306.db2.gz QLZIDXZPHBXXPZ-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN CC[C@@H](F)C(=O)N(CC#N)CC#N 1346788703 1170483577 /nfs/dbraw/zinc/48/35/77/1170483577.db2.gz SHPGYGGJXLGLIH-SSDOTTSWSA-N 0 0 183.186 0.610 20 30 ACEDRN C=C(C)CCC(=O)Nc1nn[nH]n1 1346836658 1170483639 /nfs/dbraw/zinc/48/36/39/1170483639.db2.gz SSYNUPKWUCYPTM-UHFFFAOYSA-N 0 0 181.199 0.495 20 30 ACEDRN CNc1cnn(CC#N)c(=O)c1Cl 1346835148 1170483931 /nfs/dbraw/zinc/48/39/31/1170483931.db2.gz PZLNAOZBPRJYNO-UHFFFAOYSA-N 0 0 198.613 0.462 20 30 ACEDRN C=C(CC)C(=O)NCC(C)(C)O 1346858686 1170484027 /nfs/dbraw/zinc/48/40/27/1170484027.db2.gz FQLXMCXGQKGYJO-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN CC[C@H](F)C(=O)N(CC#N)CC#N 1346788704 1170484268 /nfs/dbraw/zinc/48/42/68/1170484268.db2.gz SHPGYGGJXLGLIH-ZETCQYMHSA-N 0 0 183.186 0.610 20 30 ACEDRN C=CCCC(=O)OCc1nc[nH]n1 1346732565 1170484474 /nfs/dbraw/zinc/48/44/74/1170484474.db2.gz HQEZZWWSRIVUEC-UHFFFAOYSA-N 0 0 181.195 0.814 20 30 ACEDRN C=C(CC)C(=O)N1CC(O)C1 1346681667 1170484913 /nfs/dbraw/zinc/48/49/13/1170484913.db2.gz SMHGZGZYFAXKMJ-UHFFFAOYSA-N 0 0 155.197 0.156 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC1COC1 1346720324 1170485249 /nfs/dbraw/zinc/48/52/49/1170485249.db2.gz PWXICJMLWVLAGW-QMMMGPOBSA-N 0 0 198.218 0.214 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCC1COC1 1346720323 1170485310 /nfs/dbraw/zinc/48/53/10/1170485310.db2.gz PWXICJMLWVLAGW-MRVPVSSYSA-N 0 0 198.218 0.214 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1C[C@H]1F 1346943355 1170485587 /nfs/dbraw/zinc/48/55/87/1170485587.db2.gz VDNXWCOJJHQTTP-RNFRBKRXSA-N 0 0 157.188 0.989 20 30 ACEDRN C=C(CC)C(=O)NCc1cnnn1C 1346983083 1170485749 /nfs/dbraw/zinc/48/57/49/1170485749.db2.gz BTDRXKHYZLAORO-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN C=C(CC)C(=O)N1CC(O)(COC)C1 1347020277 1170485845 /nfs/dbraw/zinc/48/58/45/1170485845.db2.gz CRDFDEREXWXYIH-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN N#CC1(CNC(=O)[C@H]2C[C@H]2F)CC1 1347017160 1170485852 /nfs/dbraw/zinc/48/58/52/1170485852.db2.gz AVZSILDWNCAYCO-NKWVEPMBSA-N 0 0 182.198 0.764 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@@H](O)[C@H]1C 1347026247 1170485901 /nfs/dbraw/zinc/48/59/01/1170485901.db2.gz SSZLMPGJBRQCEF-RKDXNWHRSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1C[C@H]1F 1346943354 1170485970 /nfs/dbraw/zinc/48/59/70/1170485970.db2.gz VDNXWCOJJHQTTP-NKWVEPMBSA-N 0 0 157.188 0.989 20 30 ACEDRN N#CC1(CNC(=O)[C@H]2C[C@@H]2F)CC1 1347017149 1170486126 /nfs/dbraw/zinc/48/61/26/1170486126.db2.gz AVZSILDWNCAYCO-BQBZGAKWSA-N 0 0 182.198 0.764 20 30 ACEDRN N#CC1(CNC(=O)[C@@H]2C[C@H]2F)CC1 1347017161 1170486309 /nfs/dbraw/zinc/48/63/09/1170486309.db2.gz AVZSILDWNCAYCO-RNFRBKRXSA-N 0 0 182.198 0.764 20 30 ACEDRN C=C(C)CCC(=O)N(CC)CC(N)=O 1347005977 1170486315 /nfs/dbraw/zinc/48/63/15/1170486315.db2.gz BBMTXXYOWAIYBP-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C=C(CC)C(=O)NCCCCO 1346963607 1170486353 /nfs/dbraw/zinc/48/63/53/1170486353.db2.gz ZACMPDOLFBIMQV-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN C=C(CC)C(=O)NC[C@@]1(O)CCOC1 1347081087 1170486596 /nfs/dbraw/zinc/48/65/96/1170486596.db2.gz NBARBJDSEJCDOA-JTQLQIEISA-N 0 0 199.250 0.220 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ocnc1CC 1346993321 1170486816 /nfs/dbraw/zinc/48/68/16/1170486816.db2.gz PTEVZKAUIVFJIH-ZETCQYMHSA-N 0 0 192.218 0.989 20 30 ACEDRN C=C(CC)C(=O)NCC1(CO)COC1 1347053505 1170486861 /nfs/dbraw/zinc/48/68/61/1170486861.db2.gz PVLIRWMJYXYFFU-UHFFFAOYSA-N 0 0 199.250 0.078 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1C[C@@H]1F 1346943356 1170486915 /nfs/dbraw/zinc/48/69/15/1170486915.db2.gz VDNXWCOJJHQTTP-RQJHMYQMSA-N 0 0 157.188 0.989 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1C[C@@H]1F 1346943353 1170487002 /nfs/dbraw/zinc/48/70/02/1170487002.db2.gz VDNXWCOJJHQTTP-BQBZGAKWSA-N 0 0 157.188 0.989 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ocnc1CC 1346993320 1170487017 /nfs/dbraw/zinc/48/70/17/1170487017.db2.gz PTEVZKAUIVFJIH-SSDOTTSWSA-N 0 0 192.218 0.989 20 30 ACEDRN N#CC1(CNC(=O)[C@@H]2C[C@@H]2F)CC1 1347017164 1170487186 /nfs/dbraw/zinc/48/71/86/1170487186.db2.gz AVZSILDWNCAYCO-RQJHMYQMSA-N 0 0 182.198 0.764 20 30 ACEDRN C=C(CC)C(=O)NC[C@]1(O)CCOC1 1347081089 1170487327 /nfs/dbraw/zinc/48/73/27/1170487327.db2.gz NBARBJDSEJCDOA-SNVBAGLBSA-N 0 0 199.250 0.220 20 30 ACEDRN N#C[C@]1(F)CCN(Cc2nc[nH]n2)C1 1347113784 1170487942 /nfs/dbraw/zinc/48/79/42/1170487942.db2.gz KUJWFGJIPQINIP-MRVPVSSYSA-N 0 0 195.201 0.242 20 30 ACEDRN C#CC[C@@H](C)OC(=O)Cc1cc[nH]n1 1347169997 1170488185 /nfs/dbraw/zinc/48/81/85/1170488185.db2.gz GGWHLOJAOQUIIZ-MRVPVSSYSA-N 0 0 192.218 0.907 20 30 ACEDRN C=C(CC)C(=O)N1CC(O)(C2CC2)C1 1347213634 1170488618 /nfs/dbraw/zinc/48/86/18/1170488618.db2.gz XKJWRPCVWLUCAF-UHFFFAOYSA-N 0 0 195.262 0.936 20 30 ACEDRN C#CC[C@H](C)OC(=O)Cc1cc[nH]n1 1347169998 1170488831 /nfs/dbraw/zinc/48/88/31/1170488831.db2.gz GGWHLOJAOQUIIZ-QMMMGPOBSA-N 0 0 192.218 0.907 20 30 ACEDRN C[C@H](O)C1CN(C(=O)CCCC#N)C1 1347189477 1170488993 /nfs/dbraw/zinc/48/89/93/1170488993.db2.gz ACNJTZVPQHVPOO-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN N#C[C@@]1(F)CCN(Cc2nc[nH]n2)C1 1347113793 1170489140 /nfs/dbraw/zinc/48/91/40/1170489140.db2.gz KUJWFGJIPQINIP-QMMMGPOBSA-N 0 0 195.201 0.242 20 30 ACEDRN C=C(CC)C(=O)NCCN(C)OC 1347109505 1170489194 /nfs/dbraw/zinc/48/91/94/1170489194.db2.gz LCSKRJAAOLOFAB-UHFFFAOYSA-N 0 0 186.255 0.562 20 30 ACEDRN C=C(CC)C(=O)N1CCN(OC)CC1 1347162423 1170489295 /nfs/dbraw/zinc/48/92/95/1170489295.db2.gz YWOLPFFFLZOJNR-UHFFFAOYSA-N 0 0 198.266 0.658 20 30 ACEDRN C#CCN(Cc1nc[nH]n1)CC1CC1 1347103609 1170489417 /nfs/dbraw/zinc/48/94/17/1170489417.db2.gz CPLCPSHADMEHQZ-UHFFFAOYSA-N 0 0 190.250 0.650 20 30 ACEDRN N#CCNC(=O)c1ocnc1C1CC1 1347213845 1170489496 /nfs/dbraw/zinc/48/94/96/1170489496.db2.gz ZRCZYZGZTNMJBS-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN C=C(CC)C(=O)N(CC)CC(N)=O 1347299268 1170490071 /nfs/dbraw/zinc/49/00/71/1170490071.db2.gz ANPQQBFCQORFDN-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)C(=O)NCC 1347261943 1170490081 /nfs/dbraw/zinc/49/00/81/1170490081.db2.gz KWMASSCPIYHGQT-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H]1C[C@@H]1F 1347286675 1170490128 /nfs/dbraw/zinc/49/01/28/1170490128.db2.gz QLABHRBOHPYRHK-ACZMJKKPSA-N 0 0 156.156 0.909 20 30 ACEDRN C=C(CC)C(=O)NCc1nnc(C)o1 1347353343 1170490182 /nfs/dbraw/zinc/49/01/82/1170490182.db2.gz PFOMCFLOCTVXAF-UHFFFAOYSA-N 0 0 195.222 0.960 20 30 ACEDRN C=C(C)CCC(=O)N1CC=C(N)N1 1347306071 1170490867 /nfs/dbraw/zinc/49/08/67/1170490867.db2.gz HKGYDECRWHIWGU-UHFFFAOYSA-N 0 0 181.239 0.490 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1F 1347334021 1170490944 /nfs/dbraw/zinc/49/09/44/1170490944.db2.gz MNBKBVXQWNYWGJ-QYNIQEEDSA-N 0 0 173.187 0.008 20 30 ACEDRN COCC#CC(=O)NCc1ccco1 1347282575 1170491075 /nfs/dbraw/zinc/49/10/75/1170491075.db2.gz LLPJNTBSQMTVAU-UHFFFAOYSA-N 0 0 193.202 0.546 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC1CCC1 1347227403 1170491031 /nfs/dbraw/zinc/49/10/31/1170491031.db2.gz RQESGKNCOACVDZ-SECBINFHSA-N 0 0 183.251 0.792 20 30 ACEDRN CCC(=O)Cn1cncc(C#N)c1=O 1347319687 1170491042 /nfs/dbraw/zinc/49/10/42/1170491042.db2.gz JJOLOXZICLCJNK-UHFFFAOYSA-N 0 0 191.190 0.094 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1C[C@@H]1F 1347286688 1170491182 /nfs/dbraw/zinc/49/11/82/1170491182.db2.gz QLABHRBOHPYRHK-XVMARJQXSA-N 0 0 156.156 0.909 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1C[C@H]1F 1347286684 1170491126 /nfs/dbraw/zinc/49/11/26/1170491126.db2.gz QLABHRBOHPYRHK-RRKCRQDMSA-N 0 0 156.156 0.909 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC1CCC1 1347227404 1170491245 /nfs/dbraw/zinc/49/12/45/1170491245.db2.gz RQESGKNCOACVDZ-VIFPVBQESA-N 0 0 183.251 0.792 20 30 ACEDRN COCC#CC(=O)N(C)CC1CC1 1347323397 1170491383 /nfs/dbraw/zinc/49/13/83/1170491383.db2.gz QJGSAJABAFUMAZ-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H]1C[C@H]1F 1347286683 1170491515 /nfs/dbraw/zinc/49/15/15/1170491515.db2.gz QLABHRBOHPYRHK-LYFYHCNISA-N 0 0 156.156 0.909 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@H]1F 1347333982 1170491706 /nfs/dbraw/zinc/49/17/06/1170491706.db2.gz MNBKBVXQWNYWGJ-DSYKOEDSSA-N 0 0 173.187 0.008 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)C(=O)NCC 1347261944 1170491637 /nfs/dbraw/zinc/49/16/37/1170491637.db2.gz KWMASSCPIYHGQT-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1C[C@H]1F 1347334019 1170491685 /nfs/dbraw/zinc/49/16/85/1170491685.db2.gz MNBKBVXQWNYWGJ-FSDSQADBSA-N 0 0 173.187 0.008 20 30 ACEDRN C=C(CC)C(=O)NCCOCCO 1347327186 1170491768 /nfs/dbraw/zinc/49/17/68/1170491768.db2.gz NHRSZIZYLQEOAK-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C#CCNC(=O)C1=NC(=O)C(C)S1 1347262996 1170491819 /nfs/dbraw/zinc/49/18/19/1170491819.db2.gz YDLMAUNQWYZDNQ-UHFFFAOYSA-N 0 0 196.231 0.520 20 30 ACEDRN CCOCCCNC(=O)C#CCOC 1347279295 1170491837 /nfs/dbraw/zinc/49/18/37/1170491837.db2.gz ATRSNKPOSSPPDK-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1F 1347334022 1170491897 /nfs/dbraw/zinc/49/18/97/1170491897.db2.gz MNBKBVXQWNYWGJ-VQVTYTSYSA-N 0 0 173.187 0.008 20 30 ACEDRN COCC#CC(=O)N(C)CC1CCC1 1347227150 1170491911 /nfs/dbraw/zinc/49/19/11/1170491911.db2.gz NWVZEBVGWHTALV-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN COCC#CC(=O)N[C@H]1CCC[C@@H]1C 1347401206 1170492230 /nfs/dbraw/zinc/49/22/30/1170492230.db2.gz QGIVRQOEHWOOPZ-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(CC)C(=O)NCc1c[nH]c(=O)[nH]1 1347597564 1170492344 /nfs/dbraw/zinc/49/23/44/1170492344.db2.gz UKNXZPKTZJTQKF-UHFFFAOYSA-N 0 0 195.222 0.698 20 30 ACEDRN COCC#CC(=O)N1CC[C@@H](C)C1 1347391869 1170492407 /nfs/dbraw/zinc/49/24/07/1170492407.db2.gz OWNSFBTVFLHYRH-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN COCC#CC(=O)N(CC#N)C1CC1 1347380033 1170492461 /nfs/dbraw/zinc/49/24/61/1170492461.db2.gz LUCOIGUYQOHFQG-UHFFFAOYSA-N 0 0 192.218 0.151 20 30 ACEDRN CC(=Nn1cnnc1)c1c[nH]nc1C 1347622912 1170492573 /nfs/dbraw/zinc/49/25/73/1170492573.db2.gz RYRWXWRQEJCHQX-UHFFFAOYSA-N 0 0 190.210 0.582 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CCC[C@H]1C 1347401204 1170492586 /nfs/dbraw/zinc/49/25/86/1170492586.db2.gz QGIVRQOEHWOOPZ-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(CC)C(=O)NCc1nc(C)no1 1347507043 1170493109 /nfs/dbraw/zinc/49/31/09/1170493109.db2.gz OOKQUCKVBKXUKY-UHFFFAOYSA-N 0 0 195.222 0.960 20 30 ACEDRN C=CCC[C@@H]1CCCN1C(=O)C(N)=O 1347522162 1170493284 /nfs/dbraw/zinc/49/32/84/1170493284.db2.gz OSULSMBZYLZDOQ-MRVPVSSYSA-N 0 0 196.250 0.429 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1CC(=O)N(C)C1 1347490366 1170493376 /nfs/dbraw/zinc/49/33/76/1170493376.db2.gz DFQRJEOYDMUKHV-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCC[C@H]1CCCN1C(=O)C(N)=O 1347522163 1170493426 /nfs/dbraw/zinc/49/34/26/1170493426.db2.gz OSULSMBZYLZDOQ-QMMMGPOBSA-N 0 0 196.250 0.429 20 30 ACEDRN C=C(CC)C(=O)N(C)C1(CO)CC1 1347583291 1170493490 /nfs/dbraw/zinc/49/34/90/1170493490.db2.gz JOLJCZXHERAJME-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN COCC#CC(=O)N[C@@H](C)CCOC 1347392115 1170493547 /nfs/dbraw/zinc/49/35/47/1170493547.db2.gz QJKLOZUMQHVRDN-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN COCC#CC(=O)N1CC[C@H](C)C1 1347391870 1170493654 /nfs/dbraw/zinc/49/36/54/1170493654.db2.gz OWNSFBTVFLHYRH-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CCC[C@@H]1C 1347401207 1170493679 /nfs/dbraw/zinc/49/36/79/1170493679.db2.gz QGIVRQOEHWOOPZ-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CCCCC(=O)NC[C@H]1CCOC1 1347425593 1170493718 /nfs/dbraw/zinc/49/37/18/1170493718.db2.gz RCXVQOYZRATTPV-SECBINFHSA-N 0 0 196.250 0.833 20 30 ACEDRN COCc1nocc1C(=O)NCC#N 1347479667 1170493770 /nfs/dbraw/zinc/49/37/70/1170493770.db2.gz XDDORRYZQIGRPB-UHFFFAOYSA-N 0 0 195.178 0.074 20 30 ACEDRN Cc1nnc(C(=O)N(C)CC#N)s1 1347387410 1170493835 /nfs/dbraw/zinc/49/38/35/1170493835.db2.gz SOFXPDMJRBAHQG-UHFFFAOYSA-N 0 0 196.235 0.442 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(=C)CC 1347608668 1170493861 /nfs/dbraw/zinc/49/38/61/1170493861.db2.gz MFZXWEJMBZALLB-SECBINFHSA-N 0 0 181.235 0.453 20 30 ACEDRN Cc1nnc(CC(=O)NCC#N)s1 1347387033 1170493866 /nfs/dbraw/zinc/49/38/66/1170493866.db2.gz PNAWXUCQBJPBAJ-UHFFFAOYSA-N 0 0 196.235 0.029 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(=C)CC 1347608669 1170493888 /nfs/dbraw/zinc/49/38/88/1170493888.db2.gz MFZXWEJMBZALLB-VIFPVBQESA-N 0 0 181.235 0.453 20 30 ACEDRN COCC#CC(=O)N[C@H](C)CCOC 1347392109 1170493916 /nfs/dbraw/zinc/49/39/16/1170493916.db2.gz QJKLOZUMQHVRDN-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C=C(CC)C(=O)NCc1nc[nH]n1 1347395443 1170493926 /nfs/dbraw/zinc/49/39/26/1170493926.db2.gz PQUAXMSHSANVHD-UHFFFAOYSA-N 0 0 180.211 0.387 20 30 ACEDRN N#CCCCC(=O)NC[C@@H]1CCOC1 1347425594 1170493957 /nfs/dbraw/zinc/49/39/57/1170493957.db2.gz RCXVQOYZRATTPV-VIFPVBQESA-N 0 0 196.250 0.833 20 30 ACEDRN C=C(CC)C(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1 1347607814 1170494025 /nfs/dbraw/zinc/49/40/25/1170494025.db2.gz FSEAXWICTOGESG-MYJAWHEDSA-N 0 0 195.262 0.649 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1CCOC[C@H]1O 1347530645 1170494047 /nfs/dbraw/zinc/49/40/47/1170494047.db2.gz GRXIZCFQCPCEKJ-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN CCOc1cc(C(=O)NCC#N)[nH]n1 1347384899 1170494095 /nfs/dbraw/zinc/49/40/95/1170494095.db2.gz DXJIPIKASPJQJV-UHFFFAOYSA-N 0 0 194.194 0.062 20 30 ACEDRN COCC#CC(=O)N[C@H]1CCC[C@H]1C 1347401209 1170494175 /nfs/dbraw/zinc/49/41/75/1170494175.db2.gz QGIVRQOEHWOOPZ-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CC1CN(C(=O)c2cocn2)C1 1347735002 1170494516 /nfs/dbraw/zinc/49/45/16/1170494516.db2.gz WVHLLEUKXXTYMQ-UHFFFAOYSA-N 0 0 177.163 0.270 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC[C@@H](OC)C1 1347751574 1170494532 /nfs/dbraw/zinc/49/45/32/1170494532.db2.gz FWGOGYVESLGTKR-YIZRAAEISA-N 0 0 199.250 0.217 20 30 ACEDRN CC#CCN(C)C[C@@H]1CN(C)C(=O)O1 1347655304 1170494616 /nfs/dbraw/zinc/49/46/16/1170494616.db2.gz VBSILHXAZXQQDG-SECBINFHSA-N 0 0 196.250 0.392 20 30 ACEDRN C=C(CC)C(=O)N1CCC[C@@H]1C(N)=O 1347663577 1170494633 /nfs/dbraw/zinc/49/46/33/1170494633.db2.gz YNZYVDNSUJLTBL-MRVPVSSYSA-N 0 0 196.250 0.429 20 30 ACEDRN COCC#CC(=O)N[C@H](C)[C@H](C)OC 1347786513 1170494826 /nfs/dbraw/zinc/49/48/26/1170494826.db2.gz WLADYFZGIWJUJX-BDAKNGLRSA-N 0 0 199.250 0.176 20 30 ACEDRN C=C(CO)C(=O)NC/C=C/C1CC1 1347739516 1170494860 /nfs/dbraw/zinc/49/48/60/1170494860.db2.gz URURYFOKUKYYTG-NSCUHMNNSA-N 0 0 181.235 0.617 20 30 ACEDRN C#CCOCCN(C)C(=O)[C@@H]1C[C@@H]1F 1347673695 1170494901 /nfs/dbraw/zinc/49/49/01/1170494901.db2.gz LDPVLNMKTOOOJZ-BDAKNGLRSA-N 0 0 199.225 0.453 20 30 ACEDRN C#CCNC(=O)c1conc1COC 1347710449 1170494964 /nfs/dbraw/zinc/49/49/64/1170494964.db2.gz YBYSOOGXEPYMSO-UHFFFAOYSA-N 0 0 194.190 0.184 20 30 ACEDRN C=C[C@@H](O)C(=O)NC/C=C\C1CC1 1347787283 1170494975 /nfs/dbraw/zinc/49/49/75/1170494975.db2.gz MCOHJMWSBXGMQR-ZBJFTSOASA-N 0 0 181.235 0.616 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C#CCOC 1347764402 1170495006 /nfs/dbraw/zinc/49/50/06/1170495006.db2.gz SZPBNTWSLLEONG-VIFPVBQESA-N 0 0 179.219 0.116 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC[C@H](OC)C1 1347751573 1170495046 /nfs/dbraw/zinc/49/50/46/1170495046.db2.gz FWGOGYVESLGTKR-VGMNWLOBSA-N 0 0 199.250 0.217 20 30 ACEDRN COCC#CC(=O)NCC=C(C)C 1347752137 1170495143 /nfs/dbraw/zinc/49/51/43/1170495143.db2.gz IDTIDLGSEWUPSF-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN COc1cnc(C(=O)OCC#N)nc1 1347658261 1170495166 /nfs/dbraw/zinc/49/51/66/1170495166.db2.gz PGZRSDMRJAREJW-UHFFFAOYSA-N 0 0 193.162 0.166 20 30 ACEDRN C=C(CC)C(=O)NCCn1cnnc1 1347651442 1170495195 /nfs/dbraw/zinc/49/51/95/1170495195.db2.gz VTOYVAQCWGYRMP-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN COCC#CC(=O)N[C@H](C)[C@@H](C)OC 1347786514 1170495199 /nfs/dbraw/zinc/49/51/99/1170495199.db2.gz WLADYFZGIWJUJX-RKDXNWHRSA-N 0 0 199.250 0.176 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CC)C(=O)NC 1347674672 1170495265 /nfs/dbraw/zinc/49/52/65/1170495265.db2.gz QYRIRNXHSZARJI-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C#CCOC 1347752498 1170495458 /nfs/dbraw/zinc/49/54/58/1170495458.db2.gz SYUVHBZGNOZETG-VIFPVBQESA-N 0 0 194.234 0.445 20 30 ACEDRN C=C(CO)C(=O)NC/C=C\C1CC1 1347739361 1170495484 /nfs/dbraw/zinc/49/54/84/1170495484.db2.gz URURYFOKUKYYTG-IHWYPQMZSA-N 0 0 181.235 0.617 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC[C@@H](OC)C1 1347751571 1170495555 /nfs/dbraw/zinc/49/55/55/1170495555.db2.gz FWGOGYVESLGTKR-HLTSFMKQSA-N 0 0 199.250 0.217 20 30 ACEDRN C#CCOCCN(C)C(=O)[C@H]1C[C@@H]1F 1347673697 1170495677 /nfs/dbraw/zinc/49/56/77/1170495677.db2.gz LDPVLNMKTOOOJZ-IUCAKERBSA-N 0 0 199.225 0.453 20 30 ACEDRN C=C[C@@H](O)C(=O)NC/C=C/C1CC1 1347787279 1170495718 /nfs/dbraw/zinc/49/57/18/1170495718.db2.gz MCOHJMWSBXGMQR-CDAZIORVSA-N 0 0 181.235 0.616 20 30 ACEDRN C=CCCN(C)C(=O)C#CCOC 1347754055 1170495721 /nfs/dbraw/zinc/49/57/21/1170495721.db2.gz SMIXAUSHLAYDKH-UHFFFAOYSA-N 0 0 181.235 0.671 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C#CCOC 1347764388 1170495750 /nfs/dbraw/zinc/49/57/50/1170495750.db2.gz SZPBNTWSLLEONG-SECBINFHSA-N 0 0 179.219 0.116 20 30 ACEDRN C#CCOCCN(C)C(=O)[C@H]1C[C@H]1F 1347673696 1170495830 /nfs/dbraw/zinc/49/58/30/1170495830.db2.gz LDPVLNMKTOOOJZ-DTWKUNHWSA-N 0 0 199.225 0.453 20 30 ACEDRN C=C[C@H](O)C(=O)NC/C=C/C1CC1 1347787280 1170495852 /nfs/dbraw/zinc/49/58/52/1170495852.db2.gz MCOHJMWSBXGMQR-NWALNABHSA-N 0 0 181.235 0.616 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC[C@H](OC)C1 1347751570 1170495945 /nfs/dbraw/zinc/49/59/45/1170495945.db2.gz FWGOGYVESLGTKR-CIUDSAMLSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)NC/C=C\C1CC1 1347787282 1170495995 /nfs/dbraw/zinc/49/59/95/1170495995.db2.gz MCOHJMWSBXGMQR-TYRPZCRBSA-N 0 0 181.235 0.616 20 30 ACEDRN COCC#CC(=O)N1CC(C(C)C)C1 1347740651 1170496047 /nfs/dbraw/zinc/49/60/47/1170496047.db2.gz LGVHOJFCDXTQOM-UHFFFAOYSA-N 0 0 195.262 0.751 20 30 ACEDRN CC#CCN(C)C[C@H]1CN(C)C(=O)O1 1347655305 1170496102 /nfs/dbraw/zinc/49/61/02/1170496102.db2.gz VBSILHXAZXQQDG-VIFPVBQESA-N 0 0 196.250 0.392 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CC)C(=O)NC 1347674673 1170496134 /nfs/dbraw/zinc/49/61/34/1170496134.db2.gz QYRIRNXHSZARJI-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C#CCOCCN(C)C(=O)[C@@H]1C[C@H]1F 1347673698 1170496156 /nfs/dbraw/zinc/49/61/56/1170496156.db2.gz LDPVLNMKTOOOJZ-RKDXNWHRSA-N 0 0 199.225 0.453 20 30 ACEDRN CC#CC(=O)N(C)Cc1c[nH]cn1 1347818216 1170496668 /nfs/dbraw/zinc/49/66/68/1170496668.db2.gz MIGVTJZCELIKDU-UHFFFAOYSA-N 0 0 177.207 0.391 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1C[C@H](O)C1 1347842219 1170497065 /nfs/dbraw/zinc/49/70/65/1170497065.db2.gz VKIXCIKJQSSDKU-ZKCHVHJHSA-N 0 0 169.224 0.592 20 30 ACEDRN Cc1cc(=O)[nH]c(N(C)CCC#N)n1 1347845587 1170497207 /nfs/dbraw/zinc/49/72/07/1170497207.db2.gz YRTODWCIQILWLY-UHFFFAOYSA-N 0 0 192.222 0.841 20 30 ACEDRN CC#CC(=O)N(C1CC1)C1COC1 1347897999 1170497250 /nfs/dbraw/zinc/49/72/50/1170497250.db2.gz SUXAEZVFVZWERQ-UHFFFAOYSA-N 0 0 179.219 0.400 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCCC1CC1 1347816422 1170497615 /nfs/dbraw/zinc/49/76/15/1170497615.db2.gz RNFKJXWHIKKGPJ-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN CCN(OC)C(=O)C#CCOC 1347837180 1170497892 /nfs/dbraw/zinc/49/78/92/1170497892.db2.gz ZDETUSLQOYXWST-UHFFFAOYSA-N 0 0 171.196 0.046 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCCC1CC1 1347816424 1170498126 /nfs/dbraw/zinc/49/81/26/1170498126.db2.gz RNFKJXWHIKKGPJ-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(CC)C(=O)NCc1nnc(C)[nH]1 1348001392 1170499869 /nfs/dbraw/zinc/49/98/69/1170499869.db2.gz NHHZQIASGXPBIN-UHFFFAOYSA-N 0 0 194.238 0.696 20 30 ACEDRN C=CCN(C)c1cc(=O)n(C)c(=O)[nH]1 1348105746 1170500079 /nfs/dbraw/zinc/50/00/79/1170500079.db2.gz AJUISULKGQBQDV-UHFFFAOYSA-N 0 0 195.222 0.108 20 30 ACEDRN C#CCOCCNC(=O)C(=C)CC 1348223673 1170500389 /nfs/dbraw/zinc/50/03/89/1170500389.db2.gz YMJFBDZTCBKDGO-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C#CC1CC1 1348037509 1170500512 /nfs/dbraw/zinc/50/05/12/1170500512.db2.gz DUBGLEPRSKLQOF-JTQLQIEISA-N 0 0 193.246 0.717 20 30 ACEDRN C=C[C@H](COC)NC(=O)C#CC1CC1 1348037510 1170500607 /nfs/dbraw/zinc/50/06/07/1170500607.db2.gz DUBGLEPRSKLQOF-SNVBAGLBSA-N 0 0 193.246 0.717 20 30 ACEDRN C=C(CC)C(=O)N(C)[C@@H]1COC[C@H]1O 1348212117 1170500812 /nfs/dbraw/zinc/50/08/12/1170500812.db2.gz CSJPCFMQORMCLT-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(CC)C(=O)N1CCC(O)CC1 1348506528 1170501765 /nfs/dbraw/zinc/50/17/65/1170501765.db2.gz KNXQOJKGAVXYLX-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C(CC)C(=O)N1CC(O)(CC#N)C1 1348251790 1170502088 /nfs/dbraw/zinc/50/20/88/1170502088.db2.gz APBYEBCYRZCLEK-UHFFFAOYSA-N 0 0 194.234 0.440 20 30 ACEDRN C=C(CC)C(=O)N1CCN(C)C(=O)C1 1348451773 1170502225 /nfs/dbraw/zinc/50/22/25/1170502225.db2.gz NCJCYGZAGBHDDQ-UHFFFAOYSA-N 0 0 196.250 0.253 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cc(C)[nH]n1 1348384310 1170502279 /nfs/dbraw/zinc/50/22/79/1170502279.db2.gz GEWOMHFRAFHTKS-ZCFIWIBFSA-N 0 0 181.195 0.204 20 30 ACEDRN C=C(CC)C(=O)N1CC(C(=O)NC)C1 1348245589 1170502500 /nfs/dbraw/zinc/50/25/00/1170502500.db2.gz WVQZRKAKYLQTKT-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cc(C)[nH]n1 1348384296 1170502807 /nfs/dbraw/zinc/50/28/07/1170502807.db2.gz GEWOMHFRAFHTKS-LURJTMIESA-N 0 0 181.195 0.204 20 30 ACEDRN C=CCNC(=O)CCc1nccn1C 1348414951 1170502846 /nfs/dbraw/zinc/50/28/46/1170502846.db2.gz BWJCFGGPOSXRGK-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)CC(=O)NC 1348716040 1170503607 /nfs/dbraw/zinc/50/36/07/1170503607.db2.gz FCHJXWAQPUOWTB-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C(CC)C(=O)N(CCC)CC(N)=O 1348671605 1170504225 /nfs/dbraw/zinc/50/42/25/1170504225.db2.gz CFCYDNWOCSZMLG-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C=C(CC)C(=O)N1CCC[C@H](O)C1 1348568271 1170503766 /nfs/dbraw/zinc/50/37/66/1170503766.db2.gz PUAAKVQUHFDZKS-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C#CCN(CC#N)C(=O)C(=C)CC 1348601558 1170503864 /nfs/dbraw/zinc/50/38/64/1170503864.db2.gz VAUSRAUGUMIMGZ-UHFFFAOYSA-N 0 0 176.219 0.938 20 30 ACEDRN C=C(CC)C(=O)N1CC(C(=O)OC)C1 1348558959 1170503987 /nfs/dbraw/zinc/50/39/87/1170503987.db2.gz RFRNZBYMUPKRDR-UHFFFAOYSA-N 0 0 197.234 0.584 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)CC(=O)NC 1348716041 1170504042 /nfs/dbraw/zinc/50/40/42/1170504042.db2.gz FCHJXWAQPUOWTB-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C(CC)C(=O)N[C@](C)(CC)C(N)=O 1348536559 1170504114 /nfs/dbraw/zinc/50/41/14/1170504114.db2.gz ZZUKKSHMCRLXDN-SNVBAGLBSA-N 0 0 198.266 0.723 20 30 ACEDRN C=C(CC)C(=O)N[C@@](C)(CC)C(N)=O 1348536558 1170504231 /nfs/dbraw/zinc/50/42/31/1170504231.db2.gz ZZUKKSHMCRLXDN-JTQLQIEISA-N 0 0 198.266 0.723 20 30 ACEDRN C=C(CC)C(=O)NOCC(C)(C)O 1348537509 1170504527 /nfs/dbraw/zinc/50/45/27/1170504527.db2.gz PUZKMIAVWLRAIX-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=C(CC)C(=O)N1CCOCCN1 1348695477 1170504612 /nfs/dbraw/zinc/50/46/12/1170504612.db2.gz IZVMVCDRSDGMIX-UHFFFAOYSA-N 0 0 184.239 0.316 20 30 ACEDRN C=C(CC)C(=O)N(C)[C@H](C)CO 1348612401 1170504878 /nfs/dbraw/zinc/50/48/78/1170504878.db2.gz SXUZVRRZXDNFOK-MRVPVSSYSA-N 0 0 171.240 0.792 20 30 ACEDRN N#CCC[C@@H](C#N)Cn1ccnn1 1348859621 1170505649 /nfs/dbraw/zinc/50/56/49/1170505649.db2.gz FRMWYTKMXNXNCF-QMMMGPOBSA-N 0 0 175.195 0.722 20 30 ACEDRN N#CCC[C@H](C#N)Cn1ccnn1 1348859620 1170505978 /nfs/dbraw/zinc/50/59/78/1170505978.db2.gz FRMWYTKMXNXNCF-MRVPVSSYSA-N 0 0 175.195 0.722 20 30 ACEDRN C=C=CCNC(=O)NOCC=C 1348816695 1170506735 /nfs/dbraw/zinc/50/67/35/1170506735.db2.gz LUXOMIIVSLMEIC-UHFFFAOYSA-N 0 0 168.196 0.744 20 30 ACEDRN C=C(CC)C(=O)N1CCC[C@H]1C(N)=O 1348901785 1170506738 /nfs/dbraw/zinc/50/67/38/1170506738.db2.gz YNZYVDNSUJLTBL-QMMMGPOBSA-N 0 0 196.250 0.429 20 30 ACEDRN C#CCNC(=O)CCc1nnc(C)o1 1348912432 1170506744 /nfs/dbraw/zinc/50/67/44/1170506744.db2.gz RKCYZKGWELMORI-UHFFFAOYSA-N 0 0 193.206 0.060 20 30 ACEDRN C=CC(=O)NCCNC(=O)C(=C)CC 1348817653 1170507272 /nfs/dbraw/zinc/50/72/72/1170507272.db2.gz WIVZSIYSEPDJIX-UHFFFAOYSA-N 0 0 196.250 0.371 20 30 ACEDRN C=C(CC)C(=O)N1CC([C@H](C)O)C1 1348993984 1170507980 /nfs/dbraw/zinc/50/79/80/1170507980.db2.gz SMTBVVZSXULFKR-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C(CC)C(=O)N(C)[C@H]1CCNC1=O 1349380073 1170508130 /nfs/dbraw/zinc/50/81/30/1170508130.db2.gz HRDJEMDDRUXPOB-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)C(=O)NC 1349263859 1170508158 /nfs/dbraw/zinc/50/81/58/1170508158.db2.gz DSDXZZUAWZSZAF-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@@H]1C[C@H]1F 1349320596 1170508373 /nfs/dbraw/zinc/50/83/73/1170508373.db2.gz ZFGJIECBXAJIME-NXEZZACHSA-N 0 0 193.221 0.830 20 30 ACEDRN C=C(CC)C(=O)N(C)[C@@H]1CCNC1=O 1349380071 1170508441 /nfs/dbraw/zinc/50/84/41/1170508441.db2.gz HRDJEMDDRUXPOB-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(CC)C(=O)N(C)CC[NH+](C)C 1349176143 1170508484 /nfs/dbraw/zinc/50/84/84/1170508484.db2.gz NFGHYUUZQMLLBL-UHFFFAOYSA-N 0 0 184.283 0.973 20 30 ACEDRN C=C(CC)C(=O)NCCOC(N)=O 1349404518 1170508574 /nfs/dbraw/zinc/50/85/74/1170508574.db2.gz TWMGHMPJDICAMG-UHFFFAOYSA-N 0 0 186.211 0.578 20 30 ACEDRN C=C(CC)C(=O)N=c1nc[nH]n1C 1349322031 1170508655 /nfs/dbraw/zinc/50/86/55/1170508655.db2.gz YGKNIFXPTCQFHY-UHFFFAOYSA-N 0 0 180.211 0.142 20 30 ACEDRN C=C(CC)C(=O)NCCCCC(N)=O 1349405027 1170508694 /nfs/dbraw/zinc/50/86/94/1170508694.db2.gz ZIRJQEMZTKUEGK-UHFFFAOYSA-N 0 0 198.266 0.724 20 30 ACEDRN C=C(CC)C(=O)N1C[C@@H](O)[C@H](C)C1 1349391992 1170509073 /nfs/dbraw/zinc/50/90/73/1170509073.db2.gz OBWAPBZVZGQFHH-RKDXNWHRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C(CC)C(=O)N1C[C@@H](C)[C@@H](O)C1 1349391989 1170509167 /nfs/dbraw/zinc/50/91/67/1170509167.db2.gz OBWAPBZVZGQFHH-BDAKNGLRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1CC[C@H]1O 1349316458 1170509262 /nfs/dbraw/zinc/50/92/62/1170509262.db2.gz GBMZGJXUTUMKHG-HTQZYQBOSA-N 0 0 169.224 0.592 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@@H]1C[C@@H]1F 1349320607 1170509368 /nfs/dbraw/zinc/50/93/68/1170509368.db2.gz ZFGJIECBXAJIME-ZJUUUORDSA-N 0 0 193.221 0.830 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@H]1C[C@@H]1F 1349320605 1170509512 /nfs/dbraw/zinc/50/95/12/1170509512.db2.gz ZFGJIECBXAJIME-UWVGGRQHSA-N 0 0 193.221 0.830 20 30 ACEDRN C=C(CC)C(=O)N1C[C@H](C)[C@H](O)C1 1349391990 1170509558 /nfs/dbraw/zinc/50/95/58/1170509558.db2.gz OBWAPBZVZGQFHH-DTWKUNHWSA-N 0 0 183.251 0.792 20 30 ACEDRN CCN(OC)C(=O)c1cc(C#N)c[nH]1 1349266440 1170509577 /nfs/dbraw/zinc/50/95/77/1170509577.db2.gz YFFUORIKHGDTDB-UHFFFAOYSA-N 0 0 193.206 0.910 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1C[C@@H](O)C1 1349331871 1170509629 /nfs/dbraw/zinc/50/96/29/1170509629.db2.gz VKIXCIKJQSSDKU-OCAPTIKFSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C(CC)C(=O)N1C[C@H](C)[C@@H](O)C1 1349391991 1170509850 /nfs/dbraw/zinc/50/98/50/1170509850.db2.gz OBWAPBZVZGQFHH-IUCAKERBSA-N 0 0 183.251 0.792 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@H]1C[C@H]1F 1349320606 1170509787 /nfs/dbraw/zinc/50/97/87/1170509787.db2.gz ZFGJIECBXAJIME-VHSXEESVSA-N 0 0 193.221 0.830 20 30 ACEDRN CCN(C)C(=O)c1ccc(C#N)n1C 1349492404 1170510987 /nfs/dbraw/zinc/51/09/87/1170510987.db2.gz VCGFIINJKORXSF-UHFFFAOYSA-N 0 0 191.234 0.989 20 30 ACEDRN CCn1ccc(C(=O)NCCC#N)n1 1349447430 1170511063 /nfs/dbraw/zinc/51/10/63/1170511063.db2.gz QHBAJLUJDDJJCZ-UHFFFAOYSA-N 0 0 192.222 0.546 20 30 ACEDRN C=C(C)CCC(=O)N[C@H](C)CC(N)=O 1349545178 1170511116 /nfs/dbraw/zinc/51/11/16/1170511116.db2.gz ALBCGROAYODFHI-MRVPVSSYSA-N 0 0 198.266 0.723 20 30 ACEDRN C#CCOCCN(C)CC(C)=O 1349646974 1170511300 /nfs/dbraw/zinc/51/13/00/1170511300.db2.gz QJNDXQCHFOYJHF-UHFFFAOYSA-N 0 0 169.224 0.157 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@H]1CO 1349577504 1170511602 /nfs/dbraw/zinc/51/16/02/1170511602.db2.gz UQUGYMIDHPLVHH-QMMMGPOBSA-N 0 0 169.224 0.546 20 30 ACEDRN C=CCNC(=O)N[C@@]1(C)CCOC1=O 1349645175 1170511710 /nfs/dbraw/zinc/51/17/10/1170511710.db2.gz XKTYKJDWYXSLDS-VIFPVBQESA-N 0 0 198.222 0.177 20 30 ACEDRN C=CCNC(=O)N[C@]1(C)CCOC1=O 1349645174 1170512041 /nfs/dbraw/zinc/51/20/41/1170512041.db2.gz XKTYKJDWYXSLDS-SECBINFHSA-N 0 0 198.222 0.177 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@@H]1CO 1349577503 1170512314 /nfs/dbraw/zinc/51/23/14/1170512314.db2.gz UQUGYMIDHPLVHH-MRVPVSSYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H](C)CC(N)=O 1349545179 1170512366 /nfs/dbraw/zinc/51/23/66/1170512366.db2.gz ALBCGROAYODFHI-QMMMGPOBSA-N 0 0 198.266 0.723 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1ncccn1 1349802761 1170512504 /nfs/dbraw/zinc/51/25/04/1170512504.db2.gz LHGCTKFEHBULDF-SSDOTTSWSA-N 0 0 191.190 0.936 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1ncccn1 1349802762 1170512610 /nfs/dbraw/zinc/51/26/10/1170512610.db2.gz LHGCTKFEHBULDF-ZETCQYMHSA-N 0 0 191.190 0.936 20 30 ACEDRN CON=C(N)c1cc(C)ccn1 1349786441 1170512623 /nfs/dbraw/zinc/51/26/23/1170512623.db2.gz KEENFXBDSSCABG-UHFFFAOYSA-N 0 0 165.196 0.657 20 30 ACEDRN OCCNN=Cc1ccc(Cl)cn1 1349816483 1170512903 /nfs/dbraw/zinc/51/29/03/1170512903.db2.gz DAIRGHJUBIMZMS-UHFFFAOYSA-N 0 0 199.641 0.651 20 30 ACEDRN C=C(CC)C(=O)N(C)CCC(N)=O 1349845086 1170513302 /nfs/dbraw/zinc/51/33/02/1170513302.db2.gz GSFBJRCWLRMRSQ-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@@H]2C[C@@H]2F)C1 1349798568 1170513407 /nfs/dbraw/zinc/51/34/07/1170513407.db2.gz LTYBMNGPLRRYAB-RQJHMYQMSA-N 0 0 182.198 0.716 20 30 ACEDRN N#CCNCc1cn(CCCF)nn1 1349746733 1170513447 /nfs/dbraw/zinc/51/34/47/1170513447.db2.gz ZRMIEDCBZHKXNE-UHFFFAOYSA-N 0 0 197.217 0.251 20 30 ACEDRN C=C(CC)C(=O)NCC#CCO 1349811305 1170513528 /nfs/dbraw/zinc/51/35/28/1170513528.db2.gz YUCSOZFZYDEXSK-UHFFFAOYSA-N 0 0 167.208 0.065 20 30 ACEDRN Cc1nnn(N=Cc2ncc[nH]2)c1C 1349829711 1170513617 /nfs/dbraw/zinc/51/36/17/1170513617.db2.gz LIPVVBFUFNBLNL-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@@H]2C[C@H]2F)C1 1349798563 1170513969 /nfs/dbraw/zinc/51/39/69/1170513969.db2.gz LTYBMNGPLRRYAB-RNFRBKRXSA-N 0 0 182.198 0.716 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@H]2C[C@H]2F)C1 1349798554 1170513996 /nfs/dbraw/zinc/51/39/96/1170513996.db2.gz LTYBMNGPLRRYAB-NKWVEPMBSA-N 0 0 182.198 0.716 20 30 ACEDRN N#CCN1CCC2(CCNC2=O)CC1 1349699206 1170514510 /nfs/dbraw/zinc/51/45/10/1170514510.db2.gz CWOJCUAENSVYSO-UHFFFAOYSA-N 0 0 193.250 0.112 20 30 ACEDRN C=C(CC)C(=O)N1C[C@@H](O)[C@H](OC)C1 1349920206 1170515421 /nfs/dbraw/zinc/51/54/21/1170515421.db2.gz RKCCTFOHXNMZLX-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CO)CC#CC 1349959075 1170515431 /nfs/dbraw/zinc/51/54/31/1170515431.db2.gz ACEVVIJDNWFHIR-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CO)CC#CC 1349959076 1170515981 /nfs/dbraw/zinc/51/59/81/1170515981.db2.gz ACEVVIJDNWFHIR-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C=C(CC)C(=O)N1CC(=O)N[C@@H](C)C1 1349920997 1170516183 /nfs/dbraw/zinc/51/61/83/1170516183.db2.gz ZBWBCIIALMHRTI-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(CC)C(=O)N(C)CCNC(C)=O 1349960969 1170516543 /nfs/dbraw/zinc/51/65/43/1170516543.db2.gz VZLCDOZVWZJYJI-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=C(CC)C(=O)N1CC(=O)N[C@H](C)C1 1349920996 1170516561 /nfs/dbraw/zinc/51/65/61/1170516561.db2.gz ZBWBCIIALMHRTI-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN N#CCCCn1cc(CCCO)nn1 1349923665 1170516512 /nfs/dbraw/zinc/51/65/12/1170516512.db2.gz UFAXMAPPDDSNGT-UHFFFAOYSA-N 0 0 194.238 0.507 20 30 ACEDRN N#Cc1cnn(C(=O)[C@@H]2C[C@@H]2F)c1N 1350099951 1170517308 /nfs/dbraw/zinc/51/73/08/1170517308.db2.gz FUXVCGKNFBELQM-RITPCOANSA-N 0 0 194.169 0.335 20 30 ACEDRN N#Cc1cnn(C(=O)[C@@H]2C[C@H]2F)c1N 1350099948 1170517405 /nfs/dbraw/zinc/51/74/05/1170517405.db2.gz FUXVCGKNFBELQM-PHDIDXHHSA-N 0 0 194.169 0.335 20 30 ACEDRN N#Cc1cnn(C(=O)[C@H]2C[C@@H]2F)c1N 1350099953 1170517510 /nfs/dbraw/zinc/51/75/10/1170517510.db2.gz FUXVCGKNFBELQM-WDSKDSINSA-N 0 0 194.169 0.335 20 30 ACEDRN N#Cc1cnn(C(=O)[C@H]2C[C@H]2F)c1N 1350099944 1170517531 /nfs/dbraw/zinc/51/75/31/1170517531.db2.gz FUXVCGKNFBELQM-NTSWFWBYSA-N 0 0 194.169 0.335 20 30 ACEDRN C=CCN(Cc1nc[nH]n1)C1CC1 1350371456 1170517559 /nfs/dbraw/zinc/51/75/59/1170517559.db2.gz MSGXLNIWDQAWLM-UHFFFAOYSA-N 0 0 178.239 0.955 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1COCC[C@H]1O 1350145202 1170517602 /nfs/dbraw/zinc/51/76/02/1170517602.db2.gz YXXMFAGRBYMGJG-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCOCC(=O)OCC[C@H](C)O 1350041617 1170517624 /nfs/dbraw/zinc/51/76/24/1170517624.db2.gz PXYWWKJJTTUCKZ-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN C#CCSCC(=O)Nc1cc[nH]n1 1350343776 1170517790 /nfs/dbraw/zinc/51/77/90/1170517790.db2.gz PWTULJJEXUMELL-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN C#CCCCC(=O)OCC1COC1 1350322698 1170517946 /nfs/dbraw/zinc/51/79/46/1170517946.db2.gz QUTDGTLYILAFJX-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C=CC(C)(C)C(=O)N1CC(C(N)=O)C1 1350162292 1170518240 /nfs/dbraw/zinc/51/82/40/1170518240.db2.gz FSBDBCBRJCFSFA-UHFFFAOYSA-N 0 0 196.250 0.142 20 30 ACEDRN C=CCOCC(=O)OCc1cc[nH]n1 1350040030 1170518407 /nfs/dbraw/zinc/51/84/07/1170518407.db2.gz HMJATORUSFPIRY-UHFFFAOYSA-N 0 0 196.206 0.656 20 30 ACEDRN C=CCOCC(=O)OCC[C@@H](C)O 1350041608 1170518673 /nfs/dbraw/zinc/51/86/73/1170518673.db2.gz PXYWWKJJTTUCKZ-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN C=CCNC(=O)c1cc(OCC)n[nH]1 1350525525 1170520176 /nfs/dbraw/zinc/52/01/76/1170520176.db2.gz SLALPBUGRZXCAF-UHFFFAOYSA-N 0 0 195.222 0.724 20 30 ACEDRN COCC#CC(=O)NCc1ccoc1 1350606267 1170520182 /nfs/dbraw/zinc/52/01/82/1170520182.db2.gz RHRGLUUQPYMWBT-UHFFFAOYSA-N 0 0 193.202 0.546 20 30 ACEDRN COCC#CC(=O)NC[C@H](C)C1CC1 1350605532 1170520274 /nfs/dbraw/zinc/52/02/74/1170520274.db2.gz LCEMDZDTMWXLKX-VIFPVBQESA-N 0 0 195.262 0.799 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)CC1COC1 1350567389 1170520309 /nfs/dbraw/zinc/52/03/09/1170520309.db2.gz ORUBZXSBXJUWSC-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN COCC#CC(=O)NCC1CCC1 1350544964 1170520617 /nfs/dbraw/zinc/52/06/17/1170520617.db2.gz QRMAPOHBFXPXPH-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN Cc1nc(C=Nn2cnnc2)[nH]c1C 1350455086 1170520621 /nfs/dbraw/zinc/52/06/21/1170520621.db2.gz NXZUVNYIILDWHM-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)CC1COC1 1350567387 1170520891 /nfs/dbraw/zinc/52/08/91/1170520891.db2.gz ORUBZXSBXJUWSC-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1(C)CC1 1350543026 1170520841 /nfs/dbraw/zinc/52/08/41/1170520841.db2.gz MDDMDNLZQXAPHR-ZETCQYMHSA-N 0 0 166.224 0.860 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1(C)CC1 1350543024 1170520898 /nfs/dbraw/zinc/52/08/98/1170520898.db2.gz MDDMDNLZQXAPHR-SSDOTTSWSA-N 0 0 166.224 0.860 20 30 ACEDRN Cc1nc(CNC(=O)CC#N)[nH]c1C 1350587756 1170520933 /nfs/dbraw/zinc/52/09/33/1170520933.db2.gz BYORWWOPYBENOL-UHFFFAOYSA-N 0 0 192.222 0.556 20 30 ACEDRN COCC#CC(=O)Nc1ccnn1C 1350611687 1170520958 /nfs/dbraw/zinc/52/09/58/1170520958.db2.gz BFECDGSDLQOSGN-UHFFFAOYSA-N 0 0 193.206 0.008 20 30 ACEDRN CCN(OC)C(=O)c1ccc(C#N)[nH]1 1350499431 1170520969 /nfs/dbraw/zinc/52/09/69/1170520969.db2.gz GCVRWQCDXSZAJB-UHFFFAOYSA-N 0 0 193.206 0.910 20 30 ACEDRN CCC(C)(C)NC(=O)C#CCOC 1350543544 1170521060 /nfs/dbraw/zinc/52/10/60/1170521060.db2.gz SYNGUCBEGTYUKJ-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C=C(CC)C(=O)NC[C@H](O)COC 1350537944 1170521109 /nfs/dbraw/zinc/52/11/09/1170521109.db2.gz FWRMUXWTAZMPSY-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN COCC#CC(=O)NC[C@@H](C)C1CC1 1350605431 1170521357 /nfs/dbraw/zinc/52/13/57/1170521357.db2.gz LCEMDZDTMWXLKX-SECBINFHSA-N 0 0 195.262 0.799 20 30 ACEDRN N#CC1(NC(=O)CC2COC2)CCC1 1350568666 1170521391 /nfs/dbraw/zinc/52/13/91/1170521391.db2.gz VEZKMTABSKMHHT-UHFFFAOYSA-N 0 0 194.234 0.585 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CCSC1 1350952406 1170521912 /nfs/dbraw/zinc/52/19/12/1170521912.db2.gz GPWVBTRNHILPNN-MRVPVSSYSA-N 0 0 199.275 0.258 20 30 ACEDRN COCC#CC(=O)N[C@H]1CCSC1 1350952407 1170521922 /nfs/dbraw/zinc/52/19/22/1170521922.db2.gz GPWVBTRNHILPNN-QMMMGPOBSA-N 0 0 199.275 0.258 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCn2ccnc21 1350835844 1170522228 /nfs/dbraw/zinc/52/22/28/1170522228.db2.gz AOMVQKXPUSGWRZ-SSDOTTSWSA-N 0 0 190.206 0.389 20 30 ACEDRN C=C1CN(C(=O)Cc2nnc(C)o2)C1 1350825027 1170522329 /nfs/dbraw/zinc/52/23/29/1170522329.db2.gz OSSGBEXTUUXBHU-UHFFFAOYSA-N 0 0 193.206 0.319 20 30 ACEDRN C=C(CC)C(=O)NCC(C)(C)C(N)=O 1350908263 1170522630 /nfs/dbraw/zinc/52/26/30/1170522630.db2.gz QJFQPQLLDYEVCW-UHFFFAOYSA-N 0 0 198.266 0.580 20 30 ACEDRN COCC#CC(=O)NCC(C)(C)OC 1350802621 1170523556 /nfs/dbraw/zinc/52/35/56/1170523556.db2.gz NBEDUBHPXSQRQO-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN C=C(CC)C(=O)NCCCNC(C)=O 1350873807 1170523568 /nfs/dbraw/zinc/52/35/68/1170523568.db2.gz UGQKIPAFVZVOSE-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C#CCCCCNC(=O)C#CCOC 1350896975 1170523841 /nfs/dbraw/zinc/52/38/41/1170523841.db2.gz OEMCMXKCZWVMHD-UHFFFAOYSA-N 0 0 193.246 0.556 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCn2ccnc21 1350835845 1170523903 /nfs/dbraw/zinc/52/39/03/1170523903.db2.gz AOMVQKXPUSGWRZ-ZETCQYMHSA-N 0 0 190.206 0.389 20 30 ACEDRN COCC#CC(=O)NCC[C@H](C)OC 1351012536 1170524374 /nfs/dbraw/zinc/52/43/74/1170524374.db2.gz JBWPNDUPXGWRHM-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C#CCOC 1350993415 1170524395 /nfs/dbraw/zinc/52/43/95/1170524395.db2.gz VEWBQKURFLHGJP-JTQLQIEISA-N 0 0 193.246 0.554 20 30 ACEDRN COCC#CC(=O)N1CCC=C(F)C1 1350980599 1170524535 /nfs/dbraw/zinc/52/45/35/1170524535.db2.gz MLXFRVWZXARTFD-UHFFFAOYSA-N 0 0 197.209 0.722 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C#CCOC 1350993416 1170524573 /nfs/dbraw/zinc/52/45/73/1170524573.db2.gz VEWBQKURFLHGJP-SNVBAGLBSA-N 0 0 193.246 0.554 20 30 ACEDRN COCC#CC(=O)N1CC(F)(F)C1 1350980165 1170524595 /nfs/dbraw/zinc/52/45/95/1170524595.db2.gz KPFSNDUVBYJSGB-UHFFFAOYSA-N 0 0 189.161 0.114 20 30 ACEDRN COCC#CC(=O)NCC[C@@H](C)OC 1351012535 1170524639 /nfs/dbraw/zinc/52/46/39/1170524639.db2.gz JBWPNDUPXGWRHM-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCN(c1nnnn1C)C(C)C 1351010787 1170524662 /nfs/dbraw/zinc/52/46/62/1170524662.db2.gz NPGQDVMVBBQCRT-UHFFFAOYSA-N 0 0 179.227 0.058 20 30 ACEDRN C=CCN(C)C(=O)C#CCOC 1350982805 1170524684 /nfs/dbraw/zinc/52/46/84/1170524684.db2.gz NJOOLLHEGIUFPX-UHFFFAOYSA-N 0 0 167.208 0.281 20 30 ACEDRN C#CCN(CC)c1nnnn1CC=C 1351011246 1170524746 /nfs/dbraw/zinc/52/47/46/1170524746.db2.gz XRNMNJQUXKZHGK-UHFFFAOYSA-N 0 0 191.238 0.319 20 30 ACEDRN Cc1nccnc1C(=O)NCCC#N 1350992680 1170524814 /nfs/dbraw/zinc/52/48/14/1170524814.db2.gz QILYKKIFKCSVEQ-UHFFFAOYSA-N 0 0 190.206 0.429 20 30 ACEDRN C=CCn1nnnc1N1CC[C@H](C)C1 1351010511 1170524939 /nfs/dbraw/zinc/52/49/39/1170524939.db2.gz JUODBWWYTXYICG-QMMMGPOBSA-N 0 0 193.254 0.705 20 30 ACEDRN C=CCn1nnnc1N1CC[C@@H](C)C1 1351010510 1170524981 /nfs/dbraw/zinc/52/49/81/1170524981.db2.gz JUODBWWYTXYICG-MRVPVSSYSA-N 0 0 193.254 0.705 20 30 ACEDRN N#CC1(CN2CC[C@H]2CO)CC1 1351735231 1170525800 /nfs/dbraw/zinc/52/58/00/1170525800.db2.gz OHEPGVFSZNKVJS-QMMMGPOBSA-N 0 0 166.224 0.357 20 30 ACEDRN C#CC1(O)CN(CCOCC2CC2)C1 1351754556 1170526190 /nfs/dbraw/zinc/52/61/90/1170526190.db2.gz BLCQKKUYDLNKPY-UHFFFAOYSA-N 0 0 195.262 0.093 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)C(=O)OC 1351645357 1170526270 /nfs/dbraw/zinc/52/62/70/1170526270.db2.gz KZQHRFCPIIFHEP-SSDOTTSWSA-N 0 0 185.223 0.630 20 30 ACEDRN C[C@H](CC#N)NC[C@H](O)CC#N 1351482418 1170526445 /nfs/dbraw/zinc/52/64/45/1170526445.db2.gz MUCBCROKZQFJSU-HTQZYQBOSA-N 0 0 167.212 0.153 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)C(=O)N(C)C 1351613725 1170526692 /nfs/dbraw/zinc/52/66/92/1170526692.db2.gz ULKVTWMVQRNLTA-QMMMGPOBSA-N 0 0 198.266 0.546 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@@H](CO)C1 1351698671 1170526989 /nfs/dbraw/zinc/52/69/89/1170526989.db2.gz GMJBSBJUAHELSB-SECBINFHSA-N 0 0 183.251 0.793 20 30 ACEDRN CN(C(=O)CO)c1cccc(C#N)c1 1351390537 1170527125 /nfs/dbraw/zinc/52/71/25/1170527125.db2.gz JZRMBFYMHGPPIA-UHFFFAOYSA-N 0 0 190.202 0.513 20 30 ACEDRN C[C@@H](CC#N)NC[C@H](O)CC#N 1351482431 1170527326 /nfs/dbraw/zinc/52/73/26/1170527326.db2.gz MUCBCROKZQFJSU-JGVFFNPUSA-N 0 0 167.212 0.153 20 30 ACEDRN N#CC1(CN2CC[C@@H]2CO)CC1 1351735229 1170527535 /nfs/dbraw/zinc/52/75/35/1170527535.db2.gz OHEPGVFSZNKVJS-MRVPVSSYSA-N 0 0 166.224 0.357 20 30 ACEDRN Cc1oc(C(=O)NCC#N)cc1CO 1351757316 1170527928 /nfs/dbraw/zinc/52/79/28/1170527928.db2.gz PZVDIEYLIARANK-UHFFFAOYSA-N 0 0 194.190 0.334 20 30 ACEDRN C=C(CC)C(=O)N(C)Cc1ncon1 1351731331 1170527997 /nfs/dbraw/zinc/52/79/97/1170527997.db2.gz LAVZIPLUBBPLQY-UHFFFAOYSA-N 0 0 195.222 0.994 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@H](CO)C1 1351698673 1170528221 /nfs/dbraw/zinc/52/82/21/1170528221.db2.gz GMJBSBJUAHELSB-VIFPVBQESA-N 0 0 183.251 0.793 20 30 ACEDRN C#CC(=O)NCCCc1ccco1 1352029134 1170528537 /nfs/dbraw/zinc/52/85/37/1170528537.db2.gz LXJTZDWEOGTIQQ-UHFFFAOYSA-N 0 0 177.203 0.962 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@@H]1C[C@@H]1F 1352159805 1170528602 /nfs/dbraw/zinc/52/86/02/1170528602.db2.gz PBVVAXSVGQNMAT-YIZRAAEISA-N 0 0 199.225 0.235 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1c1ncc[nH]1 1352029157 1170528747 /nfs/dbraw/zinc/52/87/47/1170528747.db2.gz MRJDUNONZOMXHN-QMMMGPOBSA-N 0 0 189.218 0.706 20 30 ACEDRN C#CC(=O)N[C@@H](CCO)C(F)(F)F 1352119869 1170528788 /nfs/dbraw/zinc/52/87/88/1170528788.db2.gz GJYICJBYQAFPPQ-YFKPBYRVSA-N 0 0 195.140 0.049 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1C[C@@H]1F 1351924303 1170528800 /nfs/dbraw/zinc/52/88/00/1170528800.db2.gz LCCLQIOXFWXJPK-BQBZGAKWSA-N 0 0 155.172 0.436 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1C[C@H]1F 1351924306 1170528875 /nfs/dbraw/zinc/52/88/75/1170528875.db2.gz LCCLQIOXFWXJPK-NKWVEPMBSA-N 0 0 155.172 0.436 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1c1ncc[nH]1 1352029156 1170528924 /nfs/dbraw/zinc/52/89/24/1170528924.db2.gz MRJDUNONZOMXHN-MRVPVSSYSA-N 0 0 189.218 0.706 20 30 ACEDRN C=C(CO)C(=O)N(CC(C)=O)C(C)C 1351994475 1170529101 /nfs/dbraw/zinc/52/91/01/1170529101.db2.gz AQHRSCCPBMUEHW-UHFFFAOYSA-N 0 0 199.250 0.361 20 30 ACEDRN C=C(CC)C(=O)NCC1OCCCO1 1351885362 1170529172 /nfs/dbraw/zinc/52/91/72/1170529172.db2.gz BZFWVBNEZHGGME-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN C=C(CC)C(=O)N(C)CCCO 1352169766 1170529229 /nfs/dbraw/zinc/52/92/29/1170529229.db2.gz JGNMPDAQGPLQKL-UHFFFAOYSA-N 0 0 171.240 0.793 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1C[C@@H]1F 1351924309 1170529283 /nfs/dbraw/zinc/52/92/83/1170529283.db2.gz LCCLQIOXFWXJPK-RQJHMYQMSA-N 0 0 155.172 0.436 20 30 ACEDRN C=C[C@@H](COC)NC(=O)/C=C/COC 1351836842 1170529418 /nfs/dbraw/zinc/52/94/18/1170529418.db2.gz SSNNSGLXLOVWJO-CYNONHLPSA-N 0 0 199.250 0.506 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)CC(N)=O 1351995711 1170529515 /nfs/dbraw/zinc/52/95/15/1170529515.db2.gz ZOMVTNBFZDXFNA-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@@H]1C[C@H]1F 1352159803 1170529558 /nfs/dbraw/zinc/52/95/58/1170529558.db2.gz PBVVAXSVGQNMAT-DJLDLDEBSA-N 0 0 199.225 0.235 20 30 ACEDRN C#CC(=O)N[C@H](CCO)C(F)(F)F 1352119868 1170529584 /nfs/dbraw/zinc/52/95/84/1170529584.db2.gz GJYICJBYQAFPPQ-RXMQYKEDSA-N 0 0 195.140 0.049 20 30 ACEDRN CC#CC(=O)NCc1ocnc1C 1351849268 1170529612 /nfs/dbraw/zinc/52/96/12/1170529612.db2.gz UOKBGWIBOWXCFD-UHFFFAOYSA-N 0 0 178.191 0.623 20 30 ACEDRN C=C[C@@H](COC)NC(=O)/C=C\COC 1351836845 1170529631 /nfs/dbraw/zinc/52/96/31/1170529631.db2.gz SSNNSGLXLOVWJO-UDIARPCQSA-N 0 0 199.250 0.506 20 30 ACEDRN C#CCN(CC#N)CC1=CCCOC1 1352096982 1170529703 /nfs/dbraw/zinc/52/97/03/1170529703.db2.gz KJYCBHSUJVDEER-UHFFFAOYSA-N 0 0 190.246 0.792 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@H]1C[C@H]1F 1352159804 1170529729 /nfs/dbraw/zinc/52/97/29/1170529729.db2.gz PBVVAXSVGQNMAT-XHNCKOQMSA-N 0 0 199.225 0.235 20 30 ACEDRN C=C(CC)C(=O)N(C)[C@H](C)C(=O)OC 1352149341 1170529821 /nfs/dbraw/zinc/52/98/21/1170529821.db2.gz MNZXRJUBTGWZQE-MRVPVSSYSA-N 0 0 199.250 0.973 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)CC(N)=O 1351995706 1170529955 /nfs/dbraw/zinc/52/99/55/1170529955.db2.gz ZOMVTNBFZDXFNA-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN C#CC(=O)NCCc1nccnc1C 1352029122 1170530143 /nfs/dbraw/zinc/53/01/43/1170530143.db2.gz LGCPPBIBKUGIBB-UHFFFAOYSA-N 0 0 189.218 0.077 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1C[C@H]1F 1351924307 1170530233 /nfs/dbraw/zinc/53/02/33/1170530233.db2.gz LCCLQIOXFWXJPK-RNFRBKRXSA-N 0 0 155.172 0.436 20 30 ACEDRN C#CC(=O)N[C@H](C)c1ccn(C)n1 1352109486 1170530336 /nfs/dbraw/zinc/53/03/36/1170530336.db2.gz JSGHLPWEYKPNBO-SSDOTTSWSA-N 0 0 177.207 0.231 20 30 ACEDRN C=C[C@H](COC)NC(=O)/C=C\COC 1351836844 1170530350 /nfs/dbraw/zinc/53/03/50/1170530350.db2.gz SSNNSGLXLOVWJO-SSJHQANKSA-N 0 0 199.250 0.506 20 30 ACEDRN C=C[C@H](COC)NC(=O)/C=C/COC 1351836846 1170530363 /nfs/dbraw/zinc/53/03/63/1170530363.db2.gz SSNNSGLXLOVWJO-VUHVRTRXSA-N 0 0 199.250 0.506 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1ccn(C)n1 1352109488 1170530433 /nfs/dbraw/zinc/53/04/33/1170530433.db2.gz JSGHLPWEYKPNBO-ZETCQYMHSA-N 0 0 177.207 0.231 20 30 ACEDRN C=C(CC)C(=O)O[C@H]1CNOC1 1352178875 1170530559 /nfs/dbraw/zinc/53/05/59/1170530559.db2.gz LYQYMSMKPARQIK-ZETCQYMHSA-N 0 0 171.196 0.399 20 30 ACEDRN CC(Cn1cccn1)=NN1CCC1 1352115404 1170530695 /nfs/dbraw/zinc/53/06/95/1170530695.db2.gz BAMDVTGWWIPJFJ-UHFFFAOYSA-N 0 0 178.239 0.965 20 30 ACEDRN C=CCN(C)C(=O)c1cc(CO)on1 1351857168 1170530805 /nfs/dbraw/zinc/53/08/05/1170530805.db2.gz VSLCQZQRJNVNEE-UHFFFAOYSA-N 0 0 196.206 0.425 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@H]1C[C@@H]1F 1352159802 1170530920 /nfs/dbraw/zinc/53/09/20/1170530920.db2.gz PBVVAXSVGQNMAT-CIUDSAMLSA-N 0 0 199.225 0.235 20 30 ACEDRN C#CCN(CC#N)Cc1cnccn1 1352097011 1170530968 /nfs/dbraw/zinc/53/09/68/1170530968.db2.gz KNRQGRBXPPJOSE-UHFFFAOYSA-N 0 0 186.218 0.435 20 30 ACEDRN C[C@@H]([NH2+]CC(C)(C)CC#N)C(=O)[O-] 1352787196 1170531606 /nfs/dbraw/zinc/53/16/06/1170531606.db2.gz DMPCQAMGOOHLIR-SSDOTTSWSA-N 0 0 184.239 0.989 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)c1cocn1 1352824035 1170531896 /nfs/dbraw/zinc/53/18/96/1170531896.db2.gz JJZDLWKDOOKMTH-LURJTMIESA-N 0 0 179.179 0.659 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C1=CCOCC1 1352824469 1170532016 /nfs/dbraw/zinc/53/20/16/1170532016.db2.gz LSSCBHLJPKFAFR-QMMMGPOBSA-N 0 0 194.234 0.704 20 30 ACEDRN C=C(CC)C(=O)NCCn1ccnn1 1352403536 1170532049 /nfs/dbraw/zinc/53/20/49/1170532049.db2.gz ZSSFUGKJKDODLE-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN CC#CCn1nnnc1N(C)C1CC1 1352510972 1170532054 /nfs/dbraw/zinc/53/20/54/1170532054.db2.gz MSJMYWOSBAJXSS-UHFFFAOYSA-N 0 0 191.238 0.295 20 30 ACEDRN C=C(CC)C(=O)NC[C@H]1C[C@H](O)C1 1352648585 1170532065 /nfs/dbraw/zinc/53/20/65/1170532065.db2.gz ZEEHNCMFHGADAM-KYZUINATSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@H]([NH2+]CC(C)(C)CC#N)C(=O)[O-] 1352787200 1170532193 /nfs/dbraw/zinc/53/21/93/1170532193.db2.gz DMPCQAMGOOHLIR-ZETCQYMHSA-N 0 0 184.239 0.989 20 30 ACEDRN C=CCONC(=O)Cc1cncs1 1352273927 1170532279 /nfs/dbraw/zinc/53/22/79/1170532279.db2.gz WOLBEORLLPKUOT-UHFFFAOYSA-N 0 0 198.247 0.919 20 30 ACEDRN CC#CC(=O)NCc1nc(C)c(C)o1 1352349852 1170532543 /nfs/dbraw/zinc/53/25/43/1170532543.db2.gz RJMPJJFRAXEXDA-UHFFFAOYSA-N 0 0 192.218 0.931 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)c1cocn1 1352824036 1170532732 /nfs/dbraw/zinc/53/27/32/1170532732.db2.gz JJZDLWKDOOKMTH-ZCFIWIBFSA-N 0 0 179.179 0.659 20 30 ACEDRN C=C(CO)C(=O)N(CC)OCC 1352253728 1170533035 /nfs/dbraw/zinc/53/30/35/1170533035.db2.gz SGAONPTZOICRRB-UHFFFAOYSA-N 0 0 173.212 0.335 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C1=CCOCC1 1352824456 1170533322 /nfs/dbraw/zinc/53/33/22/1170533322.db2.gz LSSCBHLJPKFAFR-MRVPVSSYSA-N 0 0 194.234 0.704 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(CC)OC 1352999707 1170533685 /nfs/dbraw/zinc/53/36/85/1170533685.db2.gz YCONYUOSOOVNNX-VIFPVBQESA-N 0 0 187.239 0.723 20 30 ACEDRN C[C@H](CC#N)NC[C@H]1CN(C)C(=O)O1 1352898457 1170533720 /nfs/dbraw/zinc/53/37/20/1170533720.db2.gz JBZDYNWXEMIUAU-SFYZADRCSA-N 0 0 197.238 0.329 20 30 ACEDRN C[C@H]1COCC1N=Nc1cnnn1C 1353068698 1170533891 /nfs/dbraw/zinc/53/38/91/1170533891.db2.gz RMIJROPMQOMTJU-LURJTMIESA-N 0 0 195.226 0.249 20 30 ACEDRN C[C@H](CC#N)NC[C@@H]1CN(C)C(=O)O1 1352898444 1170534146 /nfs/dbraw/zinc/53/41/46/1170534146.db2.gz JBZDYNWXEMIUAU-HTQZYQBOSA-N 0 0 197.238 0.329 20 30 ACEDRN C[C@@H]1COCC1N=Nc1cnnn1C 1353068699 1170534522 /nfs/dbraw/zinc/53/45/22/1170534522.db2.gz RMIJROPMQOMTJU-ZCFIWIBFSA-N 0 0 195.226 0.249 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(CC)OC 1352999706 1170534614 /nfs/dbraw/zinc/53/46/14/1170534614.db2.gz YCONYUOSOOVNNX-SECBINFHSA-N 0 0 187.239 0.723 20 30 ACEDRN O=C(NO)C1(F)CCOCC1 1352889110 1170534871 /nfs/dbraw/zinc/53/48/71/1170534871.db2.gz VHVKFQJLSAOHBB-UHFFFAOYSA-N 0 0 163.148 0.011 20 30 ACEDRN C[C@@H](CC#N)NC[C@H]1CN(C)C(=O)O1 1352898458 1170535056 /nfs/dbraw/zinc/53/50/56/1170535056.db2.gz JBZDYNWXEMIUAU-YUMQZZPRSA-N 0 0 197.238 0.329 20 30 ACEDRN C[C@@H](CC#N)NC[C@@H]1CN(C)C(=O)O1 1352898455 1170535562 /nfs/dbraw/zinc/53/55/62/1170535562.db2.gz JBZDYNWXEMIUAU-JGVFFNPUSA-N 0 0 197.238 0.329 20 30 ACEDRN Cc1nnn(N=Cc2cc[nH]n2)c1C 1353080198 1170535629 /nfs/dbraw/zinc/53/56/29/1170535629.db2.gz ZFCGOXYWENQKEP-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN C=C1CN(c2cc(C)nc(CO)n2)C1 1353024090 1170535758 /nfs/dbraw/zinc/53/57/58/1170535758.db2.gz QXNZTSDTDKCMGZ-UHFFFAOYSA-N 0 0 191.234 0.654 20 30 ACEDRN CCN(OC)C(=O)CC#N 1352998486 1170535763 /nfs/dbraw/zinc/53/57/63/1170535763.db2.gz OFRHMKCYPPBHQF-UHFFFAOYSA-N 0 0 142.158 0.310 20 30 ACEDRN N#CCCCn1cc(CO)nn1 1352960470 1170535815 /nfs/dbraw/zinc/53/58/15/1170535815.db2.gz OSSQPSKSHJXDGN-UHFFFAOYSA-N 0 0 166.184 0.074 20 30 ACEDRN CON=CC(=O)NCCC(F)F 1353400207 1170536404 /nfs/dbraw/zinc/53/64/04/1170536404.db2.gz RZASADAMSJVHQE-UHFFFAOYSA-N 0 0 180.154 0.390 20 30 ACEDRN C=C(C)CCC(=O)NCC(=O)NC 1353363846 1170537394 /nfs/dbraw/zinc/53/73/94/1170537394.db2.gz LGNDKJLZVZQATR-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=C(C)CCC(=O)NCCO 1353259151 1170538100 /nfs/dbraw/zinc/53/81/00/1170538100.db2.gz ILCYSYWYCIGHCU-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCC[C@H]1OC 1353643934 1170538779 /nfs/dbraw/zinc/53/87/79/1170538779.db2.gz FOOATTYWEKRLIW-IVZWLZJFSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC(F)F 1353527705 1170538890 /nfs/dbraw/zinc/53/88/90/1170538890.db2.gz WZDGIKGHEUIWMO-ZCFIWIBFSA-N 0 0 190.193 0.963 20 30 ACEDRN O=C(C#CC1CC1)NC[C@H]1CCOC1 1353521723 1170538974 /nfs/dbraw/zinc/53/89/74/1170538974.db2.gz IJTZLQWHYJIPCA-SNVBAGLBSA-N 0 0 193.246 0.553 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC(F)F 1353527700 1170539016 /nfs/dbraw/zinc/53/90/16/1170539016.db2.gz WZDGIKGHEUIWMO-LURJTMIESA-N 0 0 190.193 0.963 20 30 ACEDRN O=C(NO)[C@@H]1CCOC2(CCC2)C1 1353604759 1170539038 /nfs/dbraw/zinc/53/90/38/1170539038.db2.gz FCGDMADBFJVMDJ-SSDOTTSWSA-N 0 0 185.223 0.841 20 30 ACEDRN CO[C@H]1CCC[C@@H]1C(=O)NCC#N 1353553478 1170539642 /nfs/dbraw/zinc/53/96/42/1170539642.db2.gz HUVUFQDJSNODEW-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCC[C@@H]1OC 1353643922 1170539944 /nfs/dbraw/zinc/53/99/44/1170539944.db2.gz FOOATTYWEKRLIW-AEJSXWLSSA-N 0 0 195.262 0.939 20 30 ACEDRN CO[C@H]1CCC[C@H]1C(=O)NCC#N 1353553476 1170540084 /nfs/dbraw/zinc/54/00/84/1170540084.db2.gz HUVUFQDJSNODEW-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN O=C(NO)[C@H]1CCOC2(CCC2)C1 1353604760 1170540115 /nfs/dbraw/zinc/54/01/15/1170540115.db2.gz FCGDMADBFJVMDJ-ZETCQYMHSA-N 0 0 185.223 0.841 20 30 ACEDRN O=C(NO)C1(c2ccccn2)CC1 1353604833 1170540243 /nfs/dbraw/zinc/54/02/43/1170540243.db2.gz GBFJHGWANIAYLX-UHFFFAOYSA-N 0 0 178.191 0.619 20 30 ACEDRN CO[C@@H]1CCC[C@H]1C(=O)NCC#N 1353553461 1170540325 /nfs/dbraw/zinc/54/03/25/1170540325.db2.gz HUVUFQDJSNODEW-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN O=C(C#CC1CC1)NC[C@@H]1CCOC1 1353521722 1170540335 /nfs/dbraw/zinc/54/03/35/1170540335.db2.gz IJTZLQWHYJIPCA-JTQLQIEISA-N 0 0 193.246 0.553 20 30 ACEDRN CO[C@@H]1CCC[C@@H]1C(=O)NCC#N 1353553475 1170540571 /nfs/dbraw/zinc/54/05/71/1170540571.db2.gz HUVUFQDJSNODEW-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C=C(C)CCC(=O)NOCCO 1353645632 1170540681 /nfs/dbraw/zinc/54/06/81/1170540681.db2.gz ULKWJJJAZHNAAN-UHFFFAOYSA-N 0 0 173.212 0.383 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCC[C@H]1OC 1353643936 1170540694 /nfs/dbraw/zinc/54/06/94/1170540694.db2.gz FOOATTYWEKRLIW-LPEHRKFASA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCC[C@@H]1OC 1353643930 1170540760 /nfs/dbraw/zinc/54/07/60/1170540760.db2.gz FOOATTYWEKRLIW-GUBZILKMSA-N 0 0 195.262 0.939 20 30 ACEDRN C=C(C)CCC(=O)Nn1cnnc1 1353627841 1170540823 /nfs/dbraw/zinc/54/08/23/1170540823.db2.gz GZRUOXQPMAKJHX-UHFFFAOYSA-N 0 0 180.211 0.705 20 30 ACEDRN C=C(C)CCC(=O)O[C@H]1CNOC1 1353679958 1170541778 /nfs/dbraw/zinc/54/17/78/1170541778.db2.gz SXDYSYMMZONSLO-QMMMGPOBSA-N 0 0 185.223 0.789 20 30 ACEDRN C=CCONC(=O)c1snnc1C 1353702465 1170541833 /nfs/dbraw/zinc/54/18/33/1170541833.db2.gz WDLAQVAELJWVFO-UHFFFAOYSA-N 0 0 199.235 0.694 20 30 ACEDRN CC(C)(C#N)CNC(=O)CC1COC1 1354002827 1170542415 /nfs/dbraw/zinc/54/24/15/1170542415.db2.gz MWMCQVXJVRFKCT-UHFFFAOYSA-N 0 0 196.250 0.689 20 30 ACEDRN C=CC[S@](=O)Cc1cn[nH]n1 1353975410 1170542932 /nfs/dbraw/zinc/54/29/32/1170542932.db2.gz UCSSDVMOGYXVOI-NSHDSACASA-N 0 0 171.225 0.239 20 30 ACEDRN C=CCCCOCc1nnn[n-]1 1353926099 1170543244 /nfs/dbraw/zinc/54/32/44/1170543244.db2.gz MTCHFRJQABUBPH-UHFFFAOYSA-N 0 0 168.200 0.683 20 30 ACEDRN C=CCN(C)c1nnnn1CC=C 1353983761 1170543415 /nfs/dbraw/zinc/54/34/15/1170543415.db2.gz JYUBWMTZAKGMCD-UHFFFAOYSA-N 0 0 179.227 0.481 20 30 ACEDRN C=CC[S@@](=O)Cc1cn[nH]n1 1353975409 1170543464 /nfs/dbraw/zinc/54/34/64/1170543464.db2.gz UCSSDVMOGYXVOI-LLVKDONJSA-N 0 0 171.225 0.239 20 30 ACEDRN C=C(Cl)COCc1nnn[n-]1 1353926075 1170543544 /nfs/dbraw/zinc/54/35/44/1170543544.db2.gz MANBOBFCHOILBL-UHFFFAOYSA-N 0 0 174.591 0.469 20 30 ACEDRN C#CCCNC(=O)CC1COC1 1353886375 1170543586 /nfs/dbraw/zinc/54/35/86/1170543586.db2.gz JCXNRLXEFMAJHN-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C[C@@H](C#N)CN(C)c1ncc(O)cn1 1354078392 1170544345 /nfs/dbraw/zinc/54/43/45/1170544345.db2.gz CEUWSNNDAFERFS-ZETCQYMHSA-N 0 0 192.222 0.778 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@@H]1C[C@@H]1F 1354852120 1170551649 /nfs/dbraw/zinc/55/16/49/1170551649.db2.gz WNYOLSKCGXZMFU-RITPCOANSA-N 0 0 170.187 0.763 20 30 ACEDRN CC#CC(=O)NC1CC(OC)(OC)C1 1354070665 1170545743 /nfs/dbraw/zinc/54/57/43/1170545743.db2.gz GFQARAYTVDSQAZ-UHFFFAOYSA-N 0 0 197.234 0.277 20 30 ACEDRN C[C@H](C#N)CN(C)c1ncc(O)cn1 1354078391 1170545814 /nfs/dbraw/zinc/54/58/14/1170545814.db2.gz CEUWSNNDAFERFS-SSDOTTSWSA-N 0 0 192.222 0.778 20 30 ACEDRN CN(CC#N)c1nnnn1C1(C)CC1 1354330677 1170547428 /nfs/dbraw/zinc/54/74/28/1170547428.db2.gz XJDVAUBTCWMVOE-UHFFFAOYSA-N 0 0 192.226 0.142 20 30 ACEDRN C#CCN(CC1CC1)c1nnnn1C 1354295015 1170547450 /nfs/dbraw/zinc/54/74/50/1170547450.db2.gz VZMJKMUXXJYKKP-UHFFFAOYSA-N 0 0 191.238 0.060 20 30 ACEDRN C#Cc1ccc(N(C)[C@H](C)CO)nc1 1354187717 1170548070 /nfs/dbraw/zinc/54/80/70/1170548070.db2.gz CTUAPQWETNYCLH-SECBINFHSA-N 0 0 190.246 0.880 20 30 ACEDRN C=CCN(C)c1nnnn1CC1CC1 1354295259 1170547532 /nfs/dbraw/zinc/54/75/32/1170547532.db2.gz YORAEBSJRCYQAK-UHFFFAOYSA-N 0 0 193.254 0.705 20 30 ACEDRN CO[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C#N 1354886002 1170549246 /nfs/dbraw/zinc/54/92/46/1170549246.db2.gz QGXGBHVVNXSOLR-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1C[C@@H]1F 1354996596 1170549311 /nfs/dbraw/zinc/54/93/11/1170549311.db2.gz QSWOJGINTZHFMG-PRJMDXOYSA-N 0 0 169.199 0.872 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1C[C@H]1F 1354996580 1170549320 /nfs/dbraw/zinc/54/93/20/1170549320.db2.gz QSWOJGINTZHFMG-BWZBUEFSSA-N 0 0 169.199 0.872 20 30 ACEDRN CO[C@@H]1CCC[C@@H]1C(=O)N[C@@H](C)C#N 1354886005 1170549331 /nfs/dbraw/zinc/54/93/31/1170549331.db2.gz QGXGBHVVNXSOLR-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1C[C@H]1F 1354996594 1170549633 /nfs/dbraw/zinc/54/96/33/1170549633.db2.gz QSWOJGINTZHFMG-GJMOJQLCSA-N 0 0 169.199 0.872 20 30 ACEDRN C=C(C)CCC(=O)Nc1nnnn1C 1354873479 1170549746 /nfs/dbraw/zinc/54/97/46/1170549746.db2.gz MNDSQFKIGQVYOY-UHFFFAOYSA-N 0 0 195.226 0.505 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1C[C@H]1F 1354874493 1170549851 /nfs/dbraw/zinc/54/98/51/1170549851.db2.gz YPAVSCZSNMPWRD-RNFRBKRXSA-N 0 0 170.187 0.764 20 30 ACEDRN CC[C@@H](F)C(=O)Nc1c[nH]nc1C#N 1355007171 1170549924 /nfs/dbraw/zinc/54/99/24/1170549924.db2.gz CHPJAORHSJQDGS-RXMQYKEDSA-N 0 0 196.185 0.968 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1C[C@@H]1F 1354874494 1170549934 /nfs/dbraw/zinc/54/99/34/1170549934.db2.gz YPAVSCZSNMPWRD-RQJHMYQMSA-N 0 0 170.187 0.764 20 30 ACEDRN N#CCCCNC(=O)[C@H]1C[C@H]1F 1354874490 1170550262 /nfs/dbraw/zinc/55/02/62/1170550262.db2.gz YPAVSCZSNMPWRD-NKWVEPMBSA-N 0 0 170.187 0.764 20 30 ACEDRN CC[C@H](F)C(=O)Nc1c[nH]nc1C#N 1355007187 1170550506 /nfs/dbraw/zinc/55/05/06/1170550506.db2.gz CHPJAORHSJQDGS-YFKPBYRVSA-N 0 0 196.185 0.968 20 30 ACEDRN CO[C@H]1CCC[C@H]1C(=O)N[C@@H](C)C#N 1354886008 1170550523 /nfs/dbraw/zinc/55/05/23/1170550523.db2.gz QGXGBHVVNXSOLR-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN N#CCCCNC(=O)[C@H]1C[C@@H]1F 1354874489 1170550939 /nfs/dbraw/zinc/55/09/39/1170550939.db2.gz YPAVSCZSNMPWRD-BQBZGAKWSA-N 0 0 170.187 0.764 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1C[C@@H]1F 1354996593 1170551091 /nfs/dbraw/zinc/55/10/91/1170551091.db2.gz QSWOJGINTZHFMG-CSMHCCOUSA-N 0 0 169.199 0.872 20 30 ACEDRN CO[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C#N 1354885976 1170551130 /nfs/dbraw/zinc/55/11/30/1170551130.db2.gz QGXGBHVVNXSOLR-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@H]1C[C@@H]1F 1354852121 1170551469 /nfs/dbraw/zinc/55/14/69/1170551469.db2.gz WNYOLSKCGXZMFU-WDSKDSINSA-N 0 0 170.187 0.763 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@@H]1C[C@H]1F 1354852119 1170551793 /nfs/dbraw/zinc/55/17/93/1170551793.db2.gz WNYOLSKCGXZMFU-PHDIDXHHSA-N 0 0 170.187 0.763 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@H]1C[C@H]1F 1354852118 1170551831 /nfs/dbraw/zinc/55/18/31/1170551831.db2.gz WNYOLSKCGXZMFU-NTSWFWBYSA-N 0 0 170.187 0.763 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1C[C@H](CO)C1 1355144989 1170552334 /nfs/dbraw/zinc/55/23/34/1170552334.db2.gz AOCMNRLASDGGKZ-IWSPIJDZSA-N 0 0 196.250 0.423 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@H](OCC)C1 1355128436 1170552746 /nfs/dbraw/zinc/55/27/46/1170552746.db2.gz RIEIVPOBWVXOHU-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C#CC(=O)N(C)CCc1cnccn1 1355290686 1170553286 /nfs/dbraw/zinc/55/32/86/1170553286.db2.gz YJCOHSUNKYROCX-UHFFFAOYSA-N 0 0 189.218 0.111 20 30 ACEDRN C#CC(=O)NCc1ccc(C#N)cn1 1355290449 1170553418 /nfs/dbraw/zinc/55/34/18/1170553418.db2.gz STTHMNXXYDKXMR-UHFFFAOYSA-N 0 0 185.186 0.203 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H]1C[C@H](CO)C1 1355144988 1170554508 /nfs/dbraw/zinc/55/45/08/1170554508.db2.gz AOCMNRLASDGGKZ-CIUDSAMLSA-N 0 0 196.250 0.423 20 30 ACEDRN CC#CCn1nnnc1N(C)CCC 1355790231 1170554812 /nfs/dbraw/zinc/55/48/12/1170554812.db2.gz QKZMHTVMOKCVMU-UHFFFAOYSA-N 0 0 193.254 0.543 20 30 ACEDRN C#CCN(C)c1nnnn1CC(C)C 1355423287 1170555507 /nfs/dbraw/zinc/55/55/07/1170555507.db2.gz RQOYUQWPPQKFLB-UHFFFAOYSA-N 0 0 193.254 0.399 20 30 ACEDRN C#CC(=O)NC(C)(C)C(=O)OC(C)C 1355430117 1170555938 /nfs/dbraw/zinc/55/59/38/1170555938.db2.gz OVDGTWDIONIJKU-UHFFFAOYSA-N 0 0 197.234 0.466 20 30 ACEDRN CN(C(=O)CO)c1ccccc1C#N 1356249161 1170556267 /nfs/dbraw/zinc/55/62/67/1170556267.db2.gz LOKRYCPMZAJJMY-UHFFFAOYSA-N 0 0 190.202 0.513 20 30 ACEDRN CC#CCN(C)c1nnnn1C1CC1 1355423602 1170556285 /nfs/dbraw/zinc/55/62/85/1170556285.db2.gz TZUFZGOHWGRDCG-UHFFFAOYSA-N 0 0 191.238 0.468 20 30 ACEDRN CC#CCn1nnnc1N1CCCC1 1355789331 1170556326 /nfs/dbraw/zinc/55/63/26/1170556326.db2.gz KLOGDSDXWLARKW-UHFFFAOYSA-N 0 0 191.238 0.297 20 30 ACEDRN C=CCOC(=O)C[C@@H]1CCC(=O)NC1 1356607862 1170557114 /nfs/dbraw/zinc/55/71/14/1170557114.db2.gz SXBMNOZLMDYJMM-QMMMGPOBSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCOC(=O)[C@@H](F)CC 1356599046 1170557764 /nfs/dbraw/zinc/55/77/64/1170557764.db2.gz MLZBZYBSNBVZJW-LURJTMIESA-N 0 0 144.145 0.911 20 30 ACEDRN C#CCOC(=O)[C@H](F)CC 1356599047 1170558038 /nfs/dbraw/zinc/55/80/38/1170558038.db2.gz MLZBZYBSNBVZJW-ZCFIWIBFSA-N 0 0 144.145 0.911 20 30 ACEDRN C#CCCN1CCN(C(=O)C=C)CC1 1356509496 1170558673 /nfs/dbraw/zinc/55/86/73/1170558673.db2.gz UNDVZXNGUNZJGI-UHFFFAOYSA-N 0 0 192.262 0.340 20 30 ACEDRN C=CCOC(=O)C[C@H]1CCC(=O)NC1 1356607861 1170558689 /nfs/dbraw/zinc/55/86/89/1170558689.db2.gz SXBMNOZLMDYJMM-MRVPVSSYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCNC(=O)[C@H](F)CC 1357668141 1170559314 /nfs/dbraw/zinc/55/93/14/1170559314.db2.gz KULKRWUXRQLJGA-ZCFIWIBFSA-N 0 0 143.161 0.484 20 30 ACEDRN C[C@H](CC#N)OC(=O)c1ccn(C)n1 1357526340 1170559616 /nfs/dbraw/zinc/55/96/16/1170559616.db2.gz KJUDYSPAKVKIHU-SSDOTTSWSA-N 0 0 193.206 0.879 20 30 ACEDRN C=C(C)CCC(=O)NCCCO 1357608395 1170559695 /nfs/dbraw/zinc/55/96/95/1170559695.db2.gz CBAOAYGYBKVLFD-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN C=CCN(C)C(=O)NCCCON 1357681527 1170560012 /nfs/dbraw/zinc/56/00/12/1170560012.db2.gz SKLVDYYSWJUKBU-UHFFFAOYSA-N 0 0 187.243 0.094 20 30 ACEDRN C[C@@H](CC#N)OC(=O)c1ccn(C)n1 1357526354 1170560182 /nfs/dbraw/zinc/56/01/82/1170560182.db2.gz KJUDYSPAKVKIHU-ZETCQYMHSA-N 0 0 193.206 0.879 20 30 ACEDRN C#CCNC(=O)[C@@H](F)CC 1357668140 1170560734 /nfs/dbraw/zinc/56/07/34/1170560734.db2.gz KULKRWUXRQLJGA-LURJTMIESA-N 0 0 143.161 0.484 20 30 ACEDRN C#C[C@H](C)OC(=O)c1ccc(C)nn1 1357747372 1170561214 /nfs/dbraw/zinc/56/12/14/1170561214.db2.gz RABSOWTWGPFRQP-QMMMGPOBSA-N 0 0 190.202 0.964 20 30 ACEDRN CC#CCNC(=O)NCCC(F)F 1357775771 1170561406 /nfs/dbraw/zinc/56/14/06/1170561406.db2.gz FNMZBCOJPJBBKM-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN C#CC[C@H](C)OC(=O)CCC(N)=O 1357907673 1170561499 /nfs/dbraw/zinc/56/14/99/1170561499.db2.gz KPQPEJOIYMQPNH-ZETCQYMHSA-N 0 0 183.207 0.207 20 30 ACEDRN C=C(C)CCOC(=O)CCC(N)=O 1357788949 1170561531 /nfs/dbraw/zinc/56/15/31/1170561531.db2.gz ZAXKHRICTISHBN-UHFFFAOYSA-N 0 0 185.223 0.761 20 30 ACEDRN CCc1ncoc1C(=O)NCC#N 1357880232 1170561536 /nfs/dbraw/zinc/56/15/36/1170561536.db2.gz KYJHQPIEWTUDHQ-UHFFFAOYSA-N 0 0 179.179 0.490 20 30 ACEDRN C#CCOCCNC(=O)[C@@H](F)CC 1358128232 1170561719 /nfs/dbraw/zinc/56/17/19/1170561719.db2.gz PXXOUCBTIBXJOR-QMMMGPOBSA-N 0 0 187.214 0.501 20 30 ACEDRN C#CCOCCNC(=O)[C@H](F)CC 1358128231 1170561812 /nfs/dbraw/zinc/56/18/12/1170561812.db2.gz PXXOUCBTIBXJOR-MRVPVSSYSA-N 0 0 187.214 0.501 20 30 ACEDRN CCc1ncoc1C(=O)N[C@@H](C)C#N 1358157802 1170561934 /nfs/dbraw/zinc/56/19/34/1170561934.db2.gz CGLPPKVOCRSUCN-LURJTMIESA-N 0 0 193.206 0.879 20 30 ACEDRN C#C[C@@H](C)OC(=O)c1ccc(C)nn1 1357747371 1170562056 /nfs/dbraw/zinc/56/20/56/1170562056.db2.gz RABSOWTWGPFRQP-MRVPVSSYSA-N 0 0 190.202 0.964 20 30 ACEDRN C=C(C)CCC(=O)NN1CCCC1=O 1358111261 1170562217 /nfs/dbraw/zinc/56/22/17/1170562217.db2.gz GZPHUDJEEQEMNL-UHFFFAOYSA-N 0 0 196.250 0.996 20 30 ACEDRN Cn1ccc(C(=O)OC(C)(C)C#N)n1 1358009478 1170562593 /nfs/dbraw/zinc/56/25/93/1170562593.db2.gz YEIAHFGRWCGZCC-UHFFFAOYSA-N 0 0 193.206 0.879 20 30 ACEDRN C#CC[C@@H](C)OC(=O)CCC(N)=O 1357907663 1170562698 /nfs/dbraw/zinc/56/26/98/1170562698.db2.gz KPQPEJOIYMQPNH-SSDOTTSWSA-N 0 0 183.207 0.207 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@H](O)C1CC1 690182484 976279454 /nfs/dbraw/zinc/27/94/54/976279454.db2.gz CCTSCYMDPRTYJD-BDAKNGLRSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@@H](O)C1CC1 690182500 976279591 /nfs/dbraw/zinc/27/95/91/976279591.db2.gz CCTSCYMDPRTYJD-RKDXNWHRSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H](O)C1CC1 690182490 976279611 /nfs/dbraw/zinc/27/96/11/976279611.db2.gz CCTSCYMDPRTYJD-DTWKUNHWSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@H](O)C1CC1 690182497 976279954 /nfs/dbraw/zinc/27/99/54/976279954.db2.gz CCTSCYMDPRTYJD-IUCAKERBSA-N 0 0 199.250 0.328 20 30 ACEDRN CC[C@@H](F)C(=O)NCCC#N 1358173498 1170563518 /nfs/dbraw/zinc/56/35/18/1170563518.db2.gz WCBJCJJLRSCDFZ-ZCFIWIBFSA-N 0 0 158.176 0.764 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H](F)CC 1358229357 1170563839 /nfs/dbraw/zinc/56/38/39/1170563839.db2.gz PYENDMPFDJLEFT-QMMMGPOBSA-N 0 0 182.198 0.720 20 30 ACEDRN C=C(C)[C@@H](C)OC(=O)Cn1ncnn1 1358499106 1170563979 /nfs/dbraw/zinc/56/39/79/1170563979.db2.gz PWJMDAKUJQNKCI-SSDOTTSWSA-N 0 0 196.210 0.181 20 30 ACEDRN C=CCONC(=O)c1cc(C)no1 1358287142 1170564133 /nfs/dbraw/zinc/56/41/33/1170564133.db2.gz LRBGLCWNAZMZFU-UHFFFAOYSA-N 0 0 182.179 0.830 20 30 ACEDRN C=C(C)CCC(=O)Nc1nnn(C)n1 1358437598 1170564149 /nfs/dbraw/zinc/56/41/49/1170564149.db2.gz QYTBCQMEPGYOAF-UHFFFAOYSA-N 0 0 195.226 0.505 20 30 ACEDRN C=C(C)CCC(=O)N[C@@H]1COC[C@H]1O 1358288158 1170564216 /nfs/dbraw/zinc/56/42/16/1170564216.db2.gz SPVZZMPNZTXVHD-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN CC[C@H](F)C(=O)NCCC#N 1358173496 1170564246 /nfs/dbraw/zinc/56/42/46/1170564246.db2.gz WCBJCJJLRSCDFZ-LURJTMIESA-N 0 0 158.176 0.764 20 30 ACEDRN CC[C@H](F)C(=O)n1ncc(C#N)c1N 1358436503 1170564267 /nfs/dbraw/zinc/56/42/67/1170564267.db2.gz IVYQIHSONYMGTK-LURJTMIESA-N 0 0 196.185 0.725 20 30 ACEDRN C=C(C)[C@H](C)OC(=O)Cn1ncnn1 1358499107 1170564356 /nfs/dbraw/zinc/56/43/56/1170564356.db2.gz PWJMDAKUJQNKCI-ZETCQYMHSA-N 0 0 196.210 0.181 20 30 ACEDRN Cn1cncc1C(=O)OCCCC#N 1358259167 1170564373 /nfs/dbraw/zinc/56/43/73/1170564373.db2.gz VYAUWNHETHLABW-UHFFFAOYSA-N 0 0 193.206 0.881 20 30 ACEDRN CC[C@@H](F)C(=O)n1ncc(C#N)c1N 1358436504 1170564389 /nfs/dbraw/zinc/56/43/89/1170564389.db2.gz IVYQIHSONYMGTK-ZCFIWIBFSA-N 0 0 196.185 0.725 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H](F)CC 1358229356 1170564829 /nfs/dbraw/zinc/56/48/29/1170564829.db2.gz PYENDMPFDJLEFT-MRVPVSSYSA-N 0 0 182.198 0.720 20 30 ACEDRN COc1ncc(NC(C)=O)cc1C#N 1439468781 1170565246 /nfs/dbraw/zinc/56/52/46/1170565246.db2.gz HQHNSENGIOUADA-UHFFFAOYSA-N 0 0 191.190 0.920 20 30 ACEDRN N#Cc1ccc(F)c(NC(=O)CO)c1 1436644994 1170565689 /nfs/dbraw/zinc/56/56/89/1170565689.db2.gz SKEVFEXVDQHKDO-UHFFFAOYSA-N 0 0 194.165 0.628 20 30 ACEDRN CN(CCC#N)C(=O)CC1(O)CCC1 1442357097 1170566241 /nfs/dbraw/zinc/56/62/41/1170566241.db2.gz SNPAUKHSOKYHTK-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@H](O)[C@@H]1C 1449633876 1170569917 /nfs/dbraw/zinc/56/99/17/1170569917.db2.gz ITARWSBENUVNFR-CIUDSAMLSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@H](O)[C@@H]1C 1449633910 1170570680 /nfs/dbraw/zinc/57/06/80/1170570680.db2.gz ITARWSBENUVNFR-YIZRAAEISA-N 0 0 196.250 0.518 20 30 ACEDRN COCC[C@@H](C)CNC(=O)[C@@H](C)C#N 1451505697 1170571118 /nfs/dbraw/zinc/57/11/18/1170571118.db2.gz MRMTZMIJJOANLS-BDAKNGLRSA-N 0 0 198.266 0.935 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H](O)C1CCC1 1451488472 1170571174 /nfs/dbraw/zinc/57/11/74/1170571174.db2.gz ZYELWDUMZWVJDR-VXNVDRBHSA-N 0 0 196.250 0.423 20 30 ACEDRN COCC[C@@H](C)CNC(=O)[C@H](C)C#N 1451505761 1170571478 /nfs/dbraw/zinc/57/14/78/1170571478.db2.gz MRMTZMIJJOANLS-RKDXNWHRSA-N 0 0 198.266 0.935 20 30 ACEDRN COCC[C@H](C)CNC(=O)[C@@H](C)C#N 1451505759 1170571866 /nfs/dbraw/zinc/57/18/66/1170571866.db2.gz MRMTZMIJJOANLS-IUCAKERBSA-N 0 0 198.266 0.935 20 30 ACEDRN COCC[C@H](C)CNC(=O)[C@H](C)C#N 1451505755 1170572234 /nfs/dbraw/zinc/57/22/34/1170572234.db2.gz MRMTZMIJJOANLS-DTWKUNHWSA-N 0 0 198.266 0.935 20 30 ACEDRN COc1cncc(NC(=O)CC#N)c1 1454586044 1170572408 /nfs/dbraw/zinc/57/24/08/1170572408.db2.gz PNVVVECGWNSURG-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H](O)C1CCC1 1451488451 1170573020 /nfs/dbraw/zinc/57/30/20/1170573020.db2.gz ZYELWDUMZWVJDR-APPZFPTMSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H](O)C1CCC1 1451488471 1170573254 /nfs/dbraw/zinc/57/32/54/1170573254.db2.gz ZYELWDUMZWVJDR-IONNQARKSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H](O)C1CCC1 1451488469 1170573311 /nfs/dbraw/zinc/57/33/11/1170573311.db2.gz ZYELWDUMZWVJDR-CBAPKCEASA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1c[nH][nH]c1=O 1457830216 1170573770 /nfs/dbraw/zinc/57/37/70/1170573770.db2.gz PKSYZZUPXGQIQK-YFKPBYRVSA-N 0 0 194.194 0.604 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1c[nH][nH]c1=O 1457830202 1170573864 /nfs/dbraw/zinc/57/38/64/1170573864.db2.gz PKSYZZUPXGQIQK-RXMQYKEDSA-N 0 0 194.194 0.604 20 30 ACEDRN N#CCC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1457389796 1170574049 /nfs/dbraw/zinc/57/40/49/1170574049.db2.gz YYJUZEJWGSUBRR-XLPZGREQSA-N 0 0 180.207 0.336 20 30 ACEDRN N#Cc1cc(F)ccc1NC(=O)CO 1457399371 1170574109 /nfs/dbraw/zinc/57/41/09/1170574109.db2.gz FSFRNBKIPVWQQU-UHFFFAOYSA-N 0 0 194.165 0.628 20 30 ACEDRN Cc1cc(C#N)cc(NC(=O)CO)n1 1460425342 1170579589 /nfs/dbraw/zinc/57/95/89/1170579589.db2.gz CSCUXKLTZAAASW-UHFFFAOYSA-N 0 0 191.190 0.193 20 30 ACEDRN CC(=O)Nc1c[nH]nc1C#N 1461829751 1170581769 /nfs/dbraw/zinc/58/17/69/1170581769.db2.gz RNTWMGRKHRLPKK-UHFFFAOYSA-N 0 0 150.141 0.240 20 30 ACEDRN CCN(CCC#N)C(=O)C1CC(=O)C1 1464390214 1170587447 /nfs/dbraw/zinc/58/74/47/1170587447.db2.gz ZXZHJCKWKXAQGU-UHFFFAOYSA-N 0 0 194.234 0.728 20 30 ACEDRN CN(CCCO)C(=O)CC(C)(C)C#N 1467408089 1170590413 /nfs/dbraw/zinc/59/04/13/1170590413.db2.gz JJRMPFRDHBFKBF-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN Cc1cc(NC(=O)CC#N)[nH]c(=O)c1 1469288684 1170591399 /nfs/dbraw/zinc/59/13/99/1170591399.db2.gz WWLVCWMAFQZJDT-UHFFFAOYSA-N 0 0 191.190 0.948 20 30 ACEDRN N#Cc1cnc(NCCO)c(F)c1 1472641608 1170593274 /nfs/dbraw/zinc/59/32/74/1170593274.db2.gz XOLFBBKGJXDRJO-UHFFFAOYSA-N 0 0 181.170 0.497 20 30 ACEDRN C=CCNc1nccc(C(=O)OC)n1 1472642157 1170593349 /nfs/dbraw/zinc/59/33/49/1170593349.db2.gz PKHHTMCQPLODMG-UHFFFAOYSA-N 0 0 193.206 0.861 20 30 ACEDRN N#Cc1c[nH]nc1NCc1c[nH]cn1 1474141663 1170598995 /nfs/dbraw/zinc/59/89/95/1170598995.db2.gz OYYKSIPBHAQMQJ-UHFFFAOYSA-N 0 0 188.194 0.617 20 30 ACEDRN C=C(Cl)C[NH2+]C[C@H](C)NC(C)=O 1483202621 1170603529 /nfs/dbraw/zinc/60/35/29/1170603529.db2.gz AUKOYKVZKBMOQP-ZETCQYMHSA-N 0 0 190.674 0.853 20 30 ACEDRN CCC(=O)NCC[C@H](C)NCC#N 1491967917 1170607886 /nfs/dbraw/zinc/60/78/86/1170607886.db2.gz WLHSNCDLMMLCEP-QMMMGPOBSA-N 0 0 183.255 0.404 20 30 ACEDRN N#CCC(=O)N1CCCSC1 1514648664 1170610536 /nfs/dbraw/zinc/61/05/36/1170610536.db2.gz VABWZVKRZVKASC-UHFFFAOYSA-N 0 0 170.237 0.823 20 30 ACEDRN C=C(C)CCC(=O)O[C@H]1CCNC1=O 1515098950 1170611412 /nfs/dbraw/zinc/61/14/12/1170611412.db2.gz LLJKJEQSZSSGOP-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#Cc1ccc(N(C)CCO)nc1 1515300068 1170611613 /nfs/dbraw/zinc/61/16/13/1170611613.db2.gz KZQAVZCDSUJJPB-UHFFFAOYSA-N 0 0 176.219 0.491 20 30 ACEDRN CC[C@H](F)C(=O)[C@@H](C#N)C(=O)NC 1515451994 1170611787 /nfs/dbraw/zinc/61/17/87/1170611787.db2.gz VRQALDRRJNTDSS-RITPCOANSA-N 0 0 186.186 0.189 20 30 ACEDRN C#CCCNc1ncc(O)cn1 1515459342 1170611848 /nfs/dbraw/zinc/61/18/48/1170611848.db2.gz OQNZIXHCGOQZEQ-UHFFFAOYSA-N 0 0 163.180 0.617 20 30 ACEDRN CC[C@@H](F)C(=O)[C@@H](C#N)C(=O)NC 1515451993 1170611952 /nfs/dbraw/zinc/61/19/52/1170611952.db2.gz VRQALDRRJNTDSS-PHDIDXHHSA-N 0 0 186.186 0.189 20 30 ACEDRN CC[C@@H](F)C(=O)[C@H](C#N)C(=O)NC 1515451983 1170612323 /nfs/dbraw/zinc/61/23/23/1170612323.db2.gz VRQALDRRJNTDSS-NTSWFWBYSA-N 0 0 186.186 0.189 20 30 ACEDRN CC[C@H](F)C(=O)[C@H](C#N)C(=O)NC 1515451995 1170613235 /nfs/dbraw/zinc/61/32/35/1170613235.db2.gz VRQALDRRJNTDSS-WDSKDSINSA-N 0 0 186.186 0.189 20 30 ACEDRN CC(C)(C#N)OC(=O)c1ncccn1 1516906170 1170613606 /nfs/dbraw/zinc/61/36/06/1170613606.db2.gz QWYHQIHOUASATC-UHFFFAOYSA-N 0 0 191.190 0.936 20 30 ACEDRN C#C[C@@H](C)N(C)c1cc(N)ncn1 1515704152 1170613869 /nfs/dbraw/zinc/61/38/69/1170613869.db2.gz XEIFQPMESJHDBX-SSDOTTSWSA-N 0 0 176.223 0.517 20 30 ACEDRN C#C[C@H](C)N(C)c1cc(N)ncn1 1515704164 1170614388 /nfs/dbraw/zinc/61/43/88/1170614388.db2.gz XEIFQPMESJHDBX-ZETCQYMHSA-N 0 0 176.223 0.517 20 30 ACEDRN N#Cc1nccc(N2CC(F)(F)C2)n1 1516801587 1170614510 /nfs/dbraw/zinc/61/45/10/1170614510.db2.gz ADJCJMDAVFXAOZ-UHFFFAOYSA-N 0 0 196.160 0.804 20 30 ACEDRN CC(=O)[C@H](C#N)c1nccn1C 1515839378 1170614922 /nfs/dbraw/zinc/61/49/22/1170614922.db2.gz WYTIQJVLEJGSCZ-ZETCQYMHSA-N 0 0 163.180 0.616 20 30 ACEDRN C#CCOC(=O)c1cncn1C 1515883242 1170615119 /nfs/dbraw/zinc/61/51/19/1170615119.db2.gz LRDACSOZBGBLHY-UHFFFAOYSA-N 0 0 164.164 0.210 20 30 ACEDRN CC(=O)[C@@H](C#N)c1nccn1C 1515839372 1170615257 /nfs/dbraw/zinc/61/52/57/1170615257.db2.gz WYTIQJVLEJGSCZ-SSDOTTSWSA-N 0 0 163.180 0.616 20 30 ACEDRN N#CCCNc1ccnc(N)n1 1515701965 1170615370 /nfs/dbraw/zinc/61/53/70/1170615370.db2.gz MXRFXFVVPPXPFC-UHFFFAOYSA-N 0 0 163.184 0.384 20 30 ACEDRN C=C(C)CCC(=O)O[C@H](C)C(N)=O 1518117164 1170616520 /nfs/dbraw/zinc/61/65/20/1170616520.db2.gz VCSBOVWDLIPUJD-SSDOTTSWSA-N 0 0 185.223 0.760 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1C[C@@H]1F 1518008739 1170616611 /nfs/dbraw/zinc/61/66/11/1170616611.db2.gz JEFOYZCXWBLVHP-SFYZADRCSA-N 0 0 169.199 0.874 20 30 ACEDRN C#CCCCNC(=O)[C@H]1C[C@H]1F 1518008738 1170616963 /nfs/dbraw/zinc/61/69/63/1170616963.db2.gz JEFOYZCXWBLVHP-JGVFFNPUSA-N 0 0 169.199 0.874 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1C[C@H]1F 1518008730 1170617114 /nfs/dbraw/zinc/61/71/14/1170617114.db2.gz JEFOYZCXWBLVHP-HTQZYQBOSA-N 0 0 169.199 0.874 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)C(=O)OC 1519215316 1170617872 /nfs/dbraw/zinc/61/78/72/1170617872.db2.gz KZQHRFCPIIFHEP-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)OC 1518761600 1170617903 /nfs/dbraw/zinc/61/79/03/1170617903.db2.gz NQZRHIASZJUVDP-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN C=C(CC)C(=O)NC[C@H]1COCCO1 1519215839 1170618382 /nfs/dbraw/zinc/61/83/82/1170618382.db2.gz OWDPEAFQLDEXRX-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN C=C(CC)C(=O)N(CC)CCO 1518873740 1170618665 /nfs/dbraw/zinc/61/86/65/1170618665.db2.gz IVVIHBYBXPHXES-UHFFFAOYSA-N 0 0 171.240 0.793 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)N(C)C 1518801183 1170618702 /nfs/dbraw/zinc/61/87/02/1170618702.db2.gz SMWHLYLSQKQEER-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H]1COCCO1 1519215837 1170618737 /nfs/dbraw/zinc/61/87/37/1170618737.db2.gz OWDPEAFQLDEXRX-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN CC[C@@H](C#N)N(CC)C(=O)COC 1518564643 1170619015 /nfs/dbraw/zinc/61/90/15/1170619015.db2.gz SVKNJFPTDJEBKI-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN N#CCCCC(=O)OCc1cn[nH]n1 1518653589 1170619159 /nfs/dbraw/zinc/61/91/59/1170619159.db2.gz TZVCJYYXIALYDZ-UHFFFAOYSA-N 0 0 194.194 0.542 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)NC(C)C 1518790532 1170619303 /nfs/dbraw/zinc/61/93/03/1170619303.db2.gz XCYHMQJMPQRIGM-UHFFFAOYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C(CC)C(=O)N1CCC[C@@H](O)C1 1518875168 1170619306 /nfs/dbraw/zinc/61/93/06/1170619306.db2.gz PUAAKVQUHFDZKS-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN CC[C@H](C#N)N(CC)C(=O)COC 1518564635 1170619334 /nfs/dbraw/zinc/61/93/34/1170619334.db2.gz SVKNJFPTDJEBKI-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=C(CC)C(=O)N1CCO[C@@H](C#N)C1 1519363470 1170619986 /nfs/dbraw/zinc/61/99/86/1170619986.db2.gz RQQHUDVYPJFAKO-VIFPVBQESA-N 0 0 194.234 0.704 20 30 ACEDRN C=C(CC)C(=O)NCCC#N 1520119463 1170620054 /nfs/dbraw/zinc/62/00/54/1170620054.db2.gz PIVHEJMCAQJGDU-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN C=C(CC)C(=O)N[C@@]1(C)CCOC1=O 1520183012 1170620076 /nfs/dbraw/zinc/62/00/76/1170620076.db2.gz FJDFFYTULWZLMB-JTQLQIEISA-N 0 0 197.234 0.774 20 30 ACEDRN C=C(CC)C(=O)N1C[C@@H]2C[C@]2(CO)C1 1519940316 1170620096 /nfs/dbraw/zinc/62/00/96/1170620096.db2.gz YIFOCCHGKXBPMV-GXSJLCMTSA-N 0 0 195.262 0.793 20 30 ACEDRN N#CCCNC(=O)[C@H]1C[C@H]1F 1520120249 1170620099 /nfs/dbraw/zinc/62/00/99/1170620099.db2.gz YHIADGRIUZERBA-NTSWFWBYSA-N 0 0 156.160 0.374 20 30 ACEDRN C=C(CC)C(=O)Nn1cnnc1 1519855965 1170620108 /nfs/dbraw/zinc/62/01/08/1170620108.db2.gz PKUPYCDGPMNJAR-UHFFFAOYSA-N 0 0 166.184 0.314 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1C[C@@H](C)OC1=O 1520175990 1170620218 /nfs/dbraw/zinc/62/02/18/1170620218.db2.gz XXGKHAALFPZABD-SFYZADRCSA-N 0 0 197.234 0.773 20 30 ACEDRN C=C(CC)C(=O)N1C[C@H]2C[C@@]2(CO)C1 1519940317 1170620316 /nfs/dbraw/zinc/62/03/16/1170620316.db2.gz YIFOCCHGKXBPMV-KOLCDFICSA-N 0 0 195.262 0.793 20 30 ACEDRN N#CCCNC(=O)[C@H]1C[C@@H]1F 1520120256 1170620533 /nfs/dbraw/zinc/62/05/33/1170620533.db2.gz YHIADGRIUZERBA-WDSKDSINSA-N 0 0 156.160 0.374 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1C[C@H](C)OC1=O 1520175989 1170620536 /nfs/dbraw/zinc/62/05/36/1170620536.db2.gz XXGKHAALFPZABD-JGVFFNPUSA-N 0 0 197.234 0.773 20 30 ACEDRN C=CCNC(=O)CNC(=O)C(=C)CC 1519862447 1170620877 /nfs/dbraw/zinc/62/08/77/1170620877.db2.gz QXIDQXXCRFBKGU-UHFFFAOYSA-N 0 0 196.250 0.371 20 30 ACEDRN N#CCCNC(=O)[C@@H]1C[C@H]1F 1520120253 1170620947 /nfs/dbraw/zinc/62/09/47/1170620947.db2.gz YHIADGRIUZERBA-PHDIDXHHSA-N 0 0 156.160 0.374 20 30 ACEDRN N#CCCNC(=O)[C@@H]1C[C@@H]1F 1520120255 1170621050 /nfs/dbraw/zinc/62/10/50/1170621050.db2.gz YHIADGRIUZERBA-RITPCOANSA-N 0 0 156.160 0.374 20 30 ACEDRN C=C(CC)C(=O)N1CC(C)(O)C1 1520037995 1170621157 /nfs/dbraw/zinc/62/11/57/1170621157.db2.gz WQXQUCOBOHCHSN-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C(CC)C(=O)N(CCO)C1CC1 1519804357 1170621272 /nfs/dbraw/zinc/62/12/72/1170621272.db2.gz VFMHTPOPKWNWCV-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1C[C@H](C)OC1=O 1520175992 1170621388 /nfs/dbraw/zinc/62/13/88/1170621388.db2.gz XXGKHAALFPZABD-YUMQZZPRSA-N 0 0 197.234 0.773 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1C[C@@H](C)OC1=O 1520175987 1170621418 /nfs/dbraw/zinc/62/14/18/1170621418.db2.gz XXGKHAALFPZABD-HTQZYQBOSA-N 0 0 197.234 0.773 20 30 ACEDRN C=C(CC)C(=O)N[C@]1(C)CCOC1=O 1520183014 1170621435 /nfs/dbraw/zinc/62/14/35/1170621435.db2.gz FJDFFYTULWZLMB-SNVBAGLBSA-N 0 0 197.234 0.774 20 30 ACEDRN C=C(CC)C(=O)NC/C=C\CO 1520328585 1170622024 /nfs/dbraw/zinc/62/20/24/1170622024.db2.gz DBZZITFNHUKJJG-PLNGDYQASA-N 0 0 169.224 0.617 20 30 ACEDRN N#CCCCC(=O)OCC1COC1 1520425141 1170622091 /nfs/dbraw/zinc/62/20/91/1170622091.db2.gz JEGPLBZWOCOYGR-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2C[C@H]2F)C1 1520339893 1170622146 /nfs/dbraw/zinc/62/21/46/1170622146.db2.gz XCSZQGGZIKKPKF-RNFRBKRXSA-N 0 0 155.172 0.743 20 30 ACEDRN C#CCCCC(=O)N1CC([C@H](C)O)C1 1520450408 1170622171 /nfs/dbraw/zinc/62/21/71/1170622171.db2.gz OAOINZYKCNVUKF-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C=C1CN(C(=O)[C@H]2C[C@@H]2F)C1 1520339587 1170622292 /nfs/dbraw/zinc/62/22/92/1170622292.db2.gz XCSZQGGZIKKPKF-BQBZGAKWSA-N 0 0 155.172 0.743 20 30 ACEDRN C=C(CC)C(=O)NCc1cc[nH]n1 1520786087 1170622300 /nfs/dbraw/zinc/62/23/00/1170622300.db2.gz CNCCRFWGGUEGJY-UHFFFAOYSA-N 0 0 179.223 0.992 20 30 ACEDRN C=C1CN(C(=O)[C@H]2C[C@H]2F)C1 1520339892 1170622331 /nfs/dbraw/zinc/62/23/31/1170622331.db2.gz XCSZQGGZIKKPKF-NKWVEPMBSA-N 0 0 155.172 0.743 20 30 ACEDRN C=C(CC)C(=O)N1CC(C#N)C1 1520208118 1170622779 /nfs/dbraw/zinc/62/27/79/1170622779.db2.gz ZLHFBTHAKQERAY-UHFFFAOYSA-N 0 0 164.208 0.935 20 30 ACEDRN C=CCCCC(=O)N1CC(C(N)=O)C1 1520395371 1170622789 /nfs/dbraw/zinc/62/27/89/1170622789.db2.gz LZOCGZMPEOUJDO-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C(CC)C(=O)NC1(C)COC1 1520374010 1170622841 /nfs/dbraw/zinc/62/28/41/1170622841.db2.gz RMQONNXDWJKBJN-UHFFFAOYSA-N 0 0 169.224 0.858 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2C[C@@H]2F)C1 1520339895 1170623078 /nfs/dbraw/zinc/62/30/78/1170623078.db2.gz XCSZQGGZIKKPKF-RQJHMYQMSA-N 0 0 155.172 0.743 20 30 ACEDRN C=C(CC)C(=O)NC/C=C/CO 1520328586 1170623302 /nfs/dbraw/zinc/62/33/02/1170623302.db2.gz DBZZITFNHUKJJG-SNAWJCMRSA-N 0 0 169.224 0.617 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1C[C@@H](CO)C1 1520373841 1170623389 /nfs/dbraw/zinc/62/33/89/1170623389.db2.gz OJSFVVAEQPKYLO-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(=C)CC 1520347784 1170623575 /nfs/dbraw/zinc/62/35/75/1170623575.db2.gz ZJDRYCKPDSMYCI-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1COC[C@@H]1OC 1520231559 1170623634 /nfs/dbraw/zinc/62/36/34/1170623634.db2.gz PJHAJKZXGSBLEM-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C(CC)C(=O)N[C@@H]1CC(=O)N(C)C1 1520928811 1170624198 /nfs/dbraw/zinc/62/41/98/1170624198.db2.gz DFQRJEOYDMUKHV-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@@H]2C[C@H]2F)=NO1 1521286363 1170624336 /nfs/dbraw/zinc/62/43/36/1170624336.db2.gz INODGNAOUHLYSK-HSUXUTPPSA-N 0 0 186.186 0.583 20 30 ACEDRN C#CCN(C(=O)[C@H]1C[C@H]1F)C1CC1 1521445694 1170624342 /nfs/dbraw/zinc/62/43/42/1170624342.db2.gz VLEVRDXGAJSIAG-DTWKUNHWSA-N 0 0 181.210 0.969 20 30 ACEDRN C#CCN(C(=O)[C@H]1C[C@@H]1F)C1CC1 1521445696 1170624369 /nfs/dbraw/zinc/62/43/69/1170624369.db2.gz VLEVRDXGAJSIAG-IUCAKERBSA-N 0 0 181.210 0.969 20 30 ACEDRN C=C(CC)C(=O)NCC(=O)N(C)CC 1521334897 1170624430 /nfs/dbraw/zinc/62/44/30/1170624430.db2.gz JHBSCCRTKJKURC-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C#CCOCCNC(=O)NCC=C=C 1520928254 1170624450 /nfs/dbraw/zinc/62/44/50/1170624450.db2.gz CYGFXVSDXONCQE-UHFFFAOYSA-N 0 0 194.234 0.277 20 30 ACEDRN C=CCN(C)c1nnc(CO)n1CC 1520820438 1170624525 /nfs/dbraw/zinc/62/45/25/1170624525.db2.gz JJKGAIVWLYDKOV-UHFFFAOYSA-N 0 0 196.254 0.413 20 30 ACEDRN CC1SC(C(=O)NCC#N)=NC1=O 1520914494 1170624871 /nfs/dbraw/zinc/62/48/71/1170624871.db2.gz ZKVBSSUYMDJZAF-UHFFFAOYSA-N 0 0 197.219 0.411 20 30 ACEDRN C=CCCC[C@H]([NH3+])C(=O)[N-]OC 1521401654 1170624984 /nfs/dbraw/zinc/62/49/84/1170624984.db2.gz HSAYCMDQZQYQPI-ZETCQYMHSA-N 0 0 172.228 0.348 20 30 ACEDRN C=C(CC)C(=O)N[C@](C)(C#N)COC 1521255318 1170625020 /nfs/dbraw/zinc/62/50/20/1170625020.db2.gz MHFCXKUKLJOTJF-SNVBAGLBSA-N 0 0 196.250 0.997 20 30 ACEDRN C=CCCC[C@@H]([NH3+])C(=O)[N-]OC 1521401652 1170625177 /nfs/dbraw/zinc/62/51/77/1170625177.db2.gz HSAYCMDQZQYQPI-SSDOTTSWSA-N 0 0 172.228 0.348 20 30 ACEDRN C#CCN(C(=O)[C@@H]1C[C@H]1F)C1CC1 1521445697 1170625325 /nfs/dbraw/zinc/62/53/25/1170625325.db2.gz VLEVRDXGAJSIAG-RKDXNWHRSA-N 0 0 181.210 0.969 20 30 ACEDRN C=C(CC)C(=O)NCc1ncn(C)n1 1521293738 1170625390 /nfs/dbraw/zinc/62/53/90/1170625390.db2.gz IVRZZLDOTYXHMP-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@H]2C[C@H]2F)=NO1 1521286364 1170625414 /nfs/dbraw/zinc/62/54/14/1170625414.db2.gz INODGNAOUHLYSK-NGJCXOISSA-N 0 0 186.186 0.583 20 30 ACEDRN C=C(CC)C(=O)NC1(C(=O)OC)CC1 1521294589 1170625481 /nfs/dbraw/zinc/62/54/81/1170625481.db2.gz OLOIDFQNEWYMJN-UHFFFAOYSA-N 0 0 197.234 0.774 20 30 ACEDRN C=C(CC)C(=O)N[C@@](C)(C#N)COC 1521255317 1170625687 /nfs/dbraw/zinc/62/56/87/1170625687.db2.gz MHFCXKUKLJOTJF-JTQLQIEISA-N 0 0 196.250 0.997 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)c1nc[nH]n1 1521237945 1170625724 /nfs/dbraw/zinc/62/57/24/1170625724.db2.gz SSDKTZPVFWVLGA-SSDOTTSWSA-N 0 0 194.238 0.948 20 30 ACEDRN C#CCN(C(=O)[C@@H]1C[C@@H]1F)C1CC1 1521445691 1170625779 /nfs/dbraw/zinc/62/57/79/1170625779.db2.gz VLEVRDXGAJSIAG-BDAKNGLRSA-N 0 0 181.210 0.969 20 30 ACEDRN C=C(CC)C(=O)NCC(F)(F)CO 1521328880 1170625792 /nfs/dbraw/zinc/62/57/92/1170625792.db2.gz OMWUAUBVLGVAPF-UHFFFAOYSA-N 0 0 193.193 0.696 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@@H]2C[C@@H]2F)=NO1 1521286365 1170625799 /nfs/dbraw/zinc/62/57/99/1170625799.db2.gz INODGNAOUHLYSK-PBXRRBTRSA-N 0 0 186.186 0.583 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@H]2C[C@@H]2F)=NO1 1521286366 1170625837 /nfs/dbraw/zinc/62/58/37/1170625837.db2.gz INODGNAOUHLYSK-SRQIZXRXSA-N 0 0 186.186 0.583 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)c1nc[nH]n1 1521237946 1170626022 /nfs/dbraw/zinc/62/60/22/1170626022.db2.gz SSDKTZPVFWVLGA-ZETCQYMHSA-N 0 0 194.238 0.948 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@@H]1C[C@@H]1F 1521677070 1170626417 /nfs/dbraw/zinc/62/64/17/1170626417.db2.gz OJHWYZLJIGKTNV-HLTSFMKQSA-N 0 0 199.225 0.235 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@H]1C[C@@H]1F 1521677073 1170626501 /nfs/dbraw/zinc/62/65/01/1170626501.db2.gz OJHWYZLJIGKTNV-VGMNWLOBSA-N 0 0 199.225 0.235 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@H]1C[C@H]1F 1521677071 1170626509 /nfs/dbraw/zinc/62/65/09/1170626509.db2.gz OJHWYZLJIGKTNV-HRDYMLBCSA-N 0 0 199.225 0.235 20 30 ACEDRN C=C(CC)C(=O)N(C)C(C)(C)C(N)=O 1521638848 1170626684 /nfs/dbraw/zinc/62/66/84/1170626684.db2.gz PIUNPARRURMVBH-UHFFFAOYSA-N 0 0 198.266 0.675 20 30 ACEDRN C=C(CC)C(=O)NC[C@H]1C[C@@H](O)C1 1521757829 1170627213 /nfs/dbraw/zinc/62/72/13/1170627213.db2.gz ZEEHNCMFHGADAM-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(C)CCC(=O)N1CC(C(N)=O)C1 1521777218 1170627668 /nfs/dbraw/zinc/62/76/68/1170627668.db2.gz KDLFXLHAZDOXNZ-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C(CC)C(=O)N1CC=C(N)N1 1522073180 1170628023 /nfs/dbraw/zinc/62/80/23/1170628023.db2.gz IWGQDFREBNTKHY-UHFFFAOYSA-N 0 0 167.212 0.100 20 30 ACEDRN C#CCONC(=O)C(=C)CC 1521738511 1170628028 /nfs/dbraw/zinc/62/80/28/1170628028.db2.gz ZPKGZSZEZOEXMT-UHFFFAOYSA-N 0 0 153.181 0.634 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1F 1521677072 1170628097 /nfs/dbraw/zinc/62/80/97/1170628097.db2.gz OJHWYZLJIGKTNV-IWSPIJDZSA-N 0 0 199.225 0.235 20 30 ACEDRN C=C(CC)C(=O)NCC[C@H](C)O 1521722537 1170628174 /nfs/dbraw/zinc/62/81/74/1170628174.db2.gz YKNRZSDLNCXRQE-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN CCN(OC)C(=O)[C@@H](C)C#N 1522179551 1170629610 /nfs/dbraw/zinc/62/96/10/1170629610.db2.gz YNCUIIUDVNNRNA-LURJTMIESA-N 0 0 156.185 0.556 20 30 ACEDRN CCN(OC)C(=O)[C@H](C)C#N 1522179640 1170629843 /nfs/dbraw/zinc/62/98/43/1170629843.db2.gz YNCUIIUDVNNRNA-ZCFIWIBFSA-N 0 0 156.185 0.556 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@@H]1F 1524379770 1170631339 /nfs/dbraw/zinc/63/13/39/1170631339.db2.gz LKHBKCDEKDIZRD-BQBZGAKWSA-N 0 0 156.156 0.911 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@H]1F 1524379775 1170631359 /nfs/dbraw/zinc/63/13/59/1170631359.db2.gz LKHBKCDEKDIZRD-NKWVEPMBSA-N 0 0 156.156 0.911 20 30 ACEDRN C#CCCOC(=O)[C@@H]1C[C@@H]1F 1524379778 1170631412 /nfs/dbraw/zinc/63/14/12/1170631412.db2.gz LKHBKCDEKDIZRD-RQJHMYQMSA-N 0 0 156.156 0.911 20 30 ACEDRN C=C(C)CCC(=O)OCC(=O)NC 1523942917 1170632633 /nfs/dbraw/zinc/63/26/33/1170632633.db2.gz KFRCYSYHJWDNLD-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#CCCOC(=O)[C@@H]1C[C@H]1F 1524379777 1170632642 /nfs/dbraw/zinc/63/26/42/1170632642.db2.gz LKHBKCDEKDIZRD-RNFRBKRXSA-N 0 0 156.156 0.911 20 30 ACEDRN C[C@H](C#N)COC(=O)c1ccn(C)n1 1524994322 1170632974 /nfs/dbraw/zinc/63/29/74/1170632974.db2.gz ZHAKFTXFLCXNOX-SSDOTTSWSA-N 0 0 193.206 0.737 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@H]1F 1525123649 1170633216 /nfs/dbraw/zinc/63/32/16/1170633216.db2.gz VMHDNYUPKBXVCP-RNFRBKRXSA-N 0 0 156.156 0.911 20 30 ACEDRN C=CCCCOC(=O)CCC(N)=O 1524838427 1170633514 /nfs/dbraw/zinc/63/35/14/1170633514.db2.gz XURDIVWNOQXKPJ-UHFFFAOYSA-N 0 0 185.223 0.761 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@@H]1F 1525123650 1170633546 /nfs/dbraw/zinc/63/35/46/1170633546.db2.gz VMHDNYUPKBXVCP-RQJHMYQMSA-N 0 0 156.156 0.911 20 30 ACEDRN C[C@H](C#N)COC(=O)c1ncn(C)n1 1524741941 1170633694 /nfs/dbraw/zinc/63/36/94/1170633694.db2.gz WNDBCXMQMPNWJU-ZCFIWIBFSA-N 0 0 194.194 0.132 20 30 ACEDRN C[C@@H](C#N)COC(=O)c1ncn(C)n1 1524741940 1170633748 /nfs/dbraw/zinc/63/37/48/1170633748.db2.gz WNDBCXMQMPNWJU-LURJTMIESA-N 0 0 194.194 0.132 20 30 ACEDRN CC#CCOC(=O)[C@H]1C[C@H]1F 1525123648 1170633956 /nfs/dbraw/zinc/63/39/56/1170633956.db2.gz VMHDNYUPKBXVCP-NKWVEPMBSA-N 0 0 156.156 0.911 20 30 ACEDRN C=C(C)CCOC(=O)Cn1ncnn1 1524813507 1170634152 /nfs/dbraw/zinc/63/41/52/1170634152.db2.gz JNSIWUJSJFUSHQ-UHFFFAOYSA-N 0 0 196.210 0.183 20 30 ACEDRN C[C@@H](C#N)COC(=O)c1ccn(C)n1 1524994323 1170634234 /nfs/dbraw/zinc/63/42/34/1170634234.db2.gz ZHAKFTXFLCXNOX-ZETCQYMHSA-N 0 0 193.206 0.737 20 30 ACEDRN CC#CCOC(=O)[C@H]1C[C@@H]1F 1525123641 1170634264 /nfs/dbraw/zinc/63/42/64/1170634264.db2.gz VMHDNYUPKBXVCP-BQBZGAKWSA-N 0 0 156.156 0.911 20 30 ACEDRN CC#CCOC(=O)c1ccc(C)nn1 1525122048 1170634779 /nfs/dbraw/zinc/63/47/79/1170634779.db2.gz KTSKDZXZBXGQIE-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN C=C(CC)C(=O)N1CC(OC)C1 1527694750 1170635395 /nfs/dbraw/zinc/63/53/95/1170635395.db2.gz RGSYHKATYZIJGJ-UHFFFAOYSA-N 0 0 169.224 0.810 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1C[C@H]1F 1527685898 1170635441 /nfs/dbraw/zinc/63/54/41/1170635441.db2.gz AYJSTLOZYNKUDN-FSDSQADBSA-N 0 0 170.187 0.620 20 30 ACEDRN COC1(C(=O)N(C)[C@@H](C)C#N)CCC1 1526982756 1170635602 /nfs/dbraw/zinc/63/56/02/1170635602.db2.gz RKCIQADFTJDXJN-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C=C(CC)C(=O)NCCCC(=O)NC 1527708273 1170635643 /nfs/dbraw/zinc/63/56/43/1170635643.db2.gz WWGWUSLDEOGKRG-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=C(CC)C(=O)NCc1c[nH]cn1 1527776114 1170635665 /nfs/dbraw/zinc/63/56/65/1170635665.db2.gz WPOHLHCRYTZZQX-UHFFFAOYSA-N 0 0 179.223 0.992 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1C[C@@H]1F 1527685899 1170635764 /nfs/dbraw/zinc/63/57/64/1170635764.db2.gz AYJSTLOZYNKUDN-QYNIQEEDSA-N 0 0 170.187 0.620 20 30 ACEDRN N#CCN(CC#N)C(=O)[C@H]1C[C@H]1F 1527586179 1170635833 /nfs/dbraw/zinc/63/58/33/1170635833.db2.gz KPZJCZSGVLDIEJ-NKWVEPMBSA-N 0 0 181.170 0.220 20 30 ACEDRN C=C(CC)C(=O)NCCn1cccn1 1527488554 1170635952 /nfs/dbraw/zinc/63/59/52/1170635952.db2.gz PCNCUGFEONWJJO-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC(COC)C1 1527715665 1170635996 /nfs/dbraw/zinc/63/59/96/1170635996.db2.gz KDBDFTLWVCZFBC-QMMMGPOBSA-N 0 0 196.250 0.296 20 30 ACEDRN C=C(CC)C(=O)N(C)CC(=O)NCC 1527469302 1170636161 /nfs/dbraw/zinc/63/61/61/1170636161.db2.gz YPAQDSLEXIAYRF-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN N#CCN(CC#N)C(=O)[C@H]1C[C@@H]1F 1527586168 1170636163 /nfs/dbraw/zinc/63/61/63/1170636163.db2.gz KPZJCZSGVLDIEJ-BQBZGAKWSA-N 0 0 181.170 0.220 20 30 ACEDRN N#CCN(CC#N)C(=O)[C@@H]1C[C@H]1F 1527586180 1170636245 /nfs/dbraw/zinc/63/62/45/1170636245.db2.gz KPZJCZSGVLDIEJ-RNFRBKRXSA-N 0 0 181.170 0.220 20 30 ACEDRN C=C(CC)C(=O)NCc1nncn1C 1527432094 1170636248 /nfs/dbraw/zinc/63/62/48/1170636248.db2.gz KEKINTCJTJDZPP-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN C=C(C)CNC(=O)N[C@H]1CCOC1=O 1527837518 1170636346 /nfs/dbraw/zinc/63/63/46/1170636346.db2.gz UFEHUMMPOOOTCJ-ZETCQYMHSA-N 0 0 198.222 0.177 20 30 ACEDRN N#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1F 1527586181 1170636352 /nfs/dbraw/zinc/63/63/52/1170636352.db2.gz KPZJCZSGVLDIEJ-RQJHMYQMSA-N 0 0 181.170 0.220 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1C[C@@H]1F 1527685900 1170636601 /nfs/dbraw/zinc/63/66/01/1170636601.db2.gz AYJSTLOZYNKUDN-VQVTYTSYSA-N 0 0 170.187 0.620 20 30 ACEDRN COC1(C(=O)N(C)[C@H](C)C#N)CCC1 1526982753 1170636676 /nfs/dbraw/zinc/63/66/76/1170636676.db2.gz RKCIQADFTJDXJN-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN CC(=O)N(C)c1ccc(C#N)nc1 1527340064 1170636683 /nfs/dbraw/zinc/63/66/83/1170636683.db2.gz IWNJQNZOQNTZGA-UHFFFAOYSA-N 0 0 175.191 0.936 20 30 ACEDRN C=C=CCNC(=O)NCCCC#N 1527631745 1170636973 /nfs/dbraw/zinc/63/69/73/1170636973.db2.gz NAQOZBXPKATKLI-UHFFFAOYSA-N 0 0 179.223 0.930 20 30 ACEDRN C=C(CC)C(=O)NC[C@H](C)O 1527432450 1170636977 /nfs/dbraw/zinc/63/69/77/1170636977.db2.gz OYGBNMLYMRCEHK-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1C[C@H]1F 1527685897 1170636991 /nfs/dbraw/zinc/63/69/91/1170636991.db2.gz AYJSTLOZYNKUDN-DSYKOEDSSA-N 0 0 170.187 0.620 20 30 ACEDRN C=C(CC)C(=O)NCc1ncc[nH]1 1527694354 1170637006 /nfs/dbraw/zinc/63/70/06/1170637006.db2.gz LSJVUJJFGZHNTD-UHFFFAOYSA-N 0 0 179.223 0.992 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC(COC)C1 1527715661 1170637026 /nfs/dbraw/zinc/63/70/26/1170637026.db2.gz KDBDFTLWVCZFBC-MRVPVSSYSA-N 0 0 196.250 0.296 20 30 ACEDRN CCC#CCOC(=O)Cc1cc[nH]n1 1526549095 1170637085 /nfs/dbraw/zinc/63/70/85/1170637085.db2.gz RDNMRWOYBVCTLV-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN C=CCONC(=O)N1CC(F)(F)C1 1527687004 1170637094 /nfs/dbraw/zinc/63/70/94/1170637094.db2.gz MXZRVWOEGKKEQI-UHFFFAOYSA-N 0 0 192.165 0.765 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CO)CCF 1528581782 1170637572 /nfs/dbraw/zinc/63/75/72/1170637572.db2.gz MJONATOTAFDZTP-MRVPVSSYSA-N 0 0 189.230 0.789 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C(=C)CC 1528392646 1170637655 /nfs/dbraw/zinc/63/76/55/1170637655.db2.gz XCDGLNGCZJSLPV-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN C[NH+](C)CC#CCNC(=O)[C@H]1C[C@@H]1F 1528641090 1170637830 /nfs/dbraw/zinc/63/78/30/1170637830.db2.gz BPKPJARWOJWUDY-IUCAKERBSA-N 0 0 198.241 0.026 20 30 ACEDRN C[NH+](C)CC#CCNC(=O)[C@@H]1C[C@@H]1F 1528641088 1170637855 /nfs/dbraw/zinc/63/78/55/1170637855.db2.gz BPKPJARWOJWUDY-BDAKNGLRSA-N 0 0 198.241 0.026 20 30 ACEDRN Cc1cc(C#N)cc(NC(=O)CO)c1 1528387860 1170637956 /nfs/dbraw/zinc/63/79/56/1170637956.db2.gz YTQGOMRPJIRVCA-UHFFFAOYSA-N 0 0 190.202 0.798 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CO)CCF 1528581783 1170638017 /nfs/dbraw/zinc/63/80/17/1170638017.db2.gz MJONATOTAFDZTP-QMMMGPOBSA-N 0 0 189.230 0.789 20 30 ACEDRN C=C(CC)C(=O)NOCCOC 1528255090 1170638045 /nfs/dbraw/zinc/63/80/45/1170638045.db2.gz SVYZPPMVEXDMSZ-UHFFFAOYSA-N 0 0 173.212 0.647 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CO)COC 1528384558 1170638206 /nfs/dbraw/zinc/63/82/06/1170638206.db2.gz YCTFOPRKWVACTI-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C(=C)CC 1528392647 1170638230 /nfs/dbraw/zinc/63/82/30/1170638230.db2.gz XCDGLNGCZJSLPV-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C=C(CC)C(=O)Nc1ncn(C)n1 1528450932 1170638257 /nfs/dbraw/zinc/63/82/57/1170638257.db2.gz KTGJEERMIXJJBA-UHFFFAOYSA-N 0 0 180.211 0.720 20 30 ACEDRN C=C(CC)C(=O)NCc1nonc1C 1528572815 1170638338 /nfs/dbraw/zinc/63/83/38/1170638338.db2.gz SKQXITOSAVCHGC-UHFFFAOYSA-N 0 0 195.222 0.960 20 30 ACEDRN C[NH+](C)CC#CCNC(=O)[C@H]1C[C@H]1F 1528641089 1170638443 /nfs/dbraw/zinc/63/84/43/1170638443.db2.gz BPKPJARWOJWUDY-DTWKUNHWSA-N 0 0 198.241 0.026 20 30 ACEDRN C=C(CC)C(=O)NC1([C@@H](C)O)CC1 1528610634 1170638601 /nfs/dbraw/zinc/63/86/01/1170638601.db2.gz HPFQWSBHADXDFH-MRVPVSSYSA-N 0 0 183.251 0.982 20 30 ACEDRN C[NH+](C)CC#CCNC(=O)[C@@H]1C[C@H]1F 1528641091 1170638653 /nfs/dbraw/zinc/63/86/53/1170638653.db2.gz BPKPJARWOJWUDY-RKDXNWHRSA-N 0 0 198.241 0.026 20 30 ACEDRN C=C(CC)C(=O)N(C)[C@@H](C)C(=O)OC 1528627478 1170638704 /nfs/dbraw/zinc/63/87/04/1170638704.db2.gz MNZXRJUBTGWZQE-QMMMGPOBSA-N 0 0 199.250 0.973 20 30 ACEDRN C=C(CC)C(=O)N1CCCNC(=O)C1 1528572543 1170638911 /nfs/dbraw/zinc/63/89/11/1170638911.db2.gz JSRIGDJNXODUKM-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=C(CC)C(=O)N[C@H]1CCOC1=O 1528509098 1170638971 /nfs/dbraw/zinc/63/89/71/1170638971.db2.gz HXRJTIJJNKFXTB-ZETCQYMHSA-N 0 0 183.207 0.384 20 30 ACEDRN C=C(CC)C(=O)NC1([C@H](C)O)CC1 1528610635 1170639154 /nfs/dbraw/zinc/63/91/54/1170639154.db2.gz HPFQWSBHADXDFH-QMMMGPOBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)N(CC)OC 1529027948 1170640023 /nfs/dbraw/zinc/64/00/23/1170640023.db2.gz JNFCGBIIQZWIQS-BDAKNGLRSA-N 0 0 199.250 0.987 20 30 ACEDRN CC(C)(C#N)C(=O)NC(CF)CF 1534044429 1170643356 /nfs/dbraw/zinc/64/33/56/1170643356.db2.gz KERASCZLZLLSRD-UHFFFAOYSA-N 0 0 190.193 0.960 20 30 ACEDRN CNC(=O)c1ccsc1C#N 1540197184 1170645668 /nfs/dbraw/zinc/64/56/68/1170645668.db2.gz OTZNBKGMYBRVHO-UHFFFAOYSA-N 0 0 166.205 0.979 20 30 ACEDRN CNC(=O)c1ccc(C#N)cc1OC 1540616209 1170646822 /nfs/dbraw/zinc/64/68/22/1170646822.db2.gz GGCQQTYGSDCDOP-UHFFFAOYSA-N 0 0 190.202 0.926 20 30 ACEDRN CC[N@H+](CC(=O)[O-])CC1(C#N)CC1 691543164 976364284 /nfs/dbraw/zinc/36/42/84/976364284.db2.gz BVYQGMJARINHCQ-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN N#Cc1cn(Cc2ccns2)nn1 1559420475 1170655264 /nfs/dbraw/zinc/65/52/64/1170655264.db2.gz UPYJNLGDPOKRIW-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN N#Cc1ncn(Cn2cccn2)c1C#N 1559394919 1170655664 /nfs/dbraw/zinc/65/56/64/1170655664.db2.gz ZEPKIABRXOZPNT-UHFFFAOYSA-N 0 0 198.189 0.329 20 30 ACEDRN N#Cc1nccn1CCc1cnoc1 1559389862 1170655722 /nfs/dbraw/zinc/65/57/22/1170655722.db2.gz VIXWAMALENXORC-UHFFFAOYSA-N 0 0 188.190 0.985 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NC1CSC1 1564540769 1170666365 /nfs/dbraw/zinc/66/63/65/1170666365.db2.gz KAMRXJLIAOQFCB-LURJTMIESA-N 0 0 199.279 0.561 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CC[C@H](F)C1 1564540401 1170666712 /nfs/dbraw/zinc/66/67/12/1170666712.db2.gz AKKCFQRVEAOTSJ-YUMQZZPRSA-N 0 0 199.229 0.899 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CC[C@H](F)C1 1564540400 1170667230 /nfs/dbraw/zinc/66/72/30/1170667230.db2.gz AKKCFQRVEAOTSJ-SFYZADRCSA-N 0 0 199.229 0.899 20 30 ACEDRN C[C@H](C#N)CNC(=O)NC1CSC1 1564540770 1170668306 /nfs/dbraw/zinc/66/83/06/1170668306.db2.gz KAMRXJLIAOQFCB-ZCFIWIBFSA-N 0 0 199.279 0.561 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)Cc1ncon1 1567055118 1170670495 /nfs/dbraw/zinc/67/04/95/1170670495.db2.gz LJBVRVLQQLMZHV-ZCFIWIBFSA-N 0 0 194.194 0.188 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)Cc1ncon1 1567055117 1170670954 /nfs/dbraw/zinc/67/09/54/1170670954.db2.gz LJBVRVLQQLMZHV-LURJTMIESA-N 0 0 194.194 0.188 20 30 ACEDRN C=CCOCCC[NH2+][C@H](C=C)C(=O)[O-] 691798644 976382229 /nfs/dbraw/zinc/38/22/29/976382229.db2.gz AIAPPJYFRLAROS-SECBINFHSA-N 0 0 199.250 0.808 20 30 ACEDRN C=CCOCCC[NH2+][C@@H](C=C)C(=O)[O-] 691798646 976382668 /nfs/dbraw/zinc/38/26/68/976382668.db2.gz AIAPPJYFRLAROS-VIFPVBQESA-N 0 0 199.250 0.808 20 30 ACEDRN C=C[C@H]([NH2+]CC1(COC)CC1)C(=O)[O-] 691809410 976383547 /nfs/dbraw/zinc/38/35/47/976383547.db2.gz PLUGBHXPJJWOMC-QMMMGPOBSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]CC1(COC)CC1)C(=O)[O-] 691809409 976383879 /nfs/dbraw/zinc/38/38/79/976383879.db2.gz PLUGBHXPJJWOMC-MRVPVSSYSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+]CC(=O)[O-] 1573379475 1170675337 /nfs/dbraw/zinc/67/53/37/1170675337.db2.gz JUNYRDAFCKTHPU-RQJHMYQMSA-N 0 0 171.196 0.004 20 30 ACEDRN CN(N)Cc1ccc(C#N)o1 1573882282 1170676468 /nfs/dbraw/zinc/67/64/68/1170676468.db2.gz CZEOGRVGMLALGW-UHFFFAOYSA-N 0 0 151.169 0.457 20 30 ACEDRN CN(N)Cc1ccncc1C#N 1573882530 1170677751 /nfs/dbraw/zinc/67/77/51/1170677751.db2.gz JOCYOWWHQSQGCF-UHFFFAOYSA-N 0 0 162.196 0.259 20 30 ACEDRN C#CCO[N-]C(=O)[C@H](CCC)[NH2+]C 1574067080 1170679171 /nfs/dbraw/zinc/67/91/71/1170679171.db2.gz GTOSVNRCRBRDSY-QMMMGPOBSA-N 0 0 184.239 0.056 20 30 ACEDRN C#CCCCCC(=O)NCCCON 1574544340 1170682629 /nfs/dbraw/zinc/68/26/29/1170682629.db2.gz BXCQURIRVTVGHP-UHFFFAOYSA-N 0 0 198.266 0.577 20 30 ACEDRN C=CCCC[C@@H]([NH3+])C(=O)[N-]OCC=C 1574908221 1170684651 /nfs/dbraw/zinc/68/46/51/1170684651.db2.gz ILJMOOZJISXPCV-SECBINFHSA-N 0 0 198.266 0.904 20 30 ACEDRN C#CCN(Cc1cn[nH]n1)C(C)C 1574936677 1170684792 /nfs/dbraw/zinc/68/47/92/1170684792.db2.gz CCLKKCLOYYZUHR-UHFFFAOYSA-N 0 0 178.239 0.648 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1574872592 1170685531 /nfs/dbraw/zinc/68/55/31/1170685531.db2.gz QFGMYKIAOUJEDM-XSPKLOCKSA-N 0 0 196.250 0.217 20 30 ACEDRN C=CCCC[C@H]([NH3+])C(=O)[N-]OCC=C 1574908222 1170685655 /nfs/dbraw/zinc/68/56/55/1170685655.db2.gz ILJMOOZJISXPCV-VIFPVBQESA-N 0 0 198.266 0.904 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 1574872591 1170685765 /nfs/dbraw/zinc/68/57/65/1170685765.db2.gz QFGMYKIAOUJEDM-RYPBNFRJSA-N 0 0 196.250 0.217 20 30 ACEDRN C[C@H](CC#N)NCc1cnc(N)cn1 1575914136 1170689956 /nfs/dbraw/zinc/68/99/56/1170689956.db2.gz IVZNTLXOHLLOQN-SSDOTTSWSA-N 0 0 191.238 0.451 20 30 ACEDRN C[C@@H](CC#N)NCc1cnc(N)cn1 1575914144 1170691935 /nfs/dbraw/zinc/69/19/35/1170691935.db2.gz IVZNTLXOHLLOQN-ZETCQYMHSA-N 0 0 191.238 0.451 20 30 ACEDRN C#CC1CC[NH+]([C@@H](C=C)C(=O)[O-])CC1 692345701 976426826 /nfs/dbraw/zinc/42/68/26/976426826.db2.gz YPXTVYJZENCOSO-JTQLQIEISA-N 0 0 193.246 0.971 20 30 ACEDRN C#CC1CC[NH+]([C@H](C=C)C(=O)[O-])CC1 692345702 976427234 /nfs/dbraw/zinc/42/72/34/976427234.db2.gz YPXTVYJZENCOSO-SNVBAGLBSA-N 0 0 193.246 0.971 20 30 ACEDRN CON=CC(=O)Oc1ccc(N)cc1 1579110280 1170733699 /nfs/dbraw/zinc/73/36/99/1170733699.db2.gz VZJUIDVUAOLSFY-UHFFFAOYSA-N 0 0 194.190 0.806 20 30 ACEDRN N#CCCCC(=O)NCCCON 1580048004 1170744609 /nfs/dbraw/zinc/74/46/09/1170744609.db2.gz SLYSCRIOMUXTKQ-UHFFFAOYSA-N 0 0 185.227 0.077 20 30 ACEDRN N#CCC(=O)NCc1csc(N)n1 1580044896 1170744943 /nfs/dbraw/zinc/74/49/43/1170744943.db2.gz LULJYJRBPWJZMR-UHFFFAOYSA-N 0 0 196.235 0.255 20 30 ACEDRN N#CCC[NH2+][C@H]1CC=C(C(=O)[O-])C1 1601068160 1170773028 /nfs/dbraw/zinc/77/30/28/1170773028.db2.gz JNDMXTFIBQIKQH-QMMMGPOBSA-N 0 0 180.207 0.663 20 30 ACEDRN N#CCC[NH2+][C@H]1C[C@H](C(=O)[O-])C1 1601068076 1170773606 /nfs/dbraw/zinc/77/36/06/1170773606.db2.gz FTTBROZYWBUABI-LJGSYFOKSA-N 0 0 168.196 0.353 20 30 ACEDRN N#CCC[NH2+][C@@H]1CC=C(C(=O)[O-])C1 1601068159 1170774239 /nfs/dbraw/zinc/77/42/39/1170774239.db2.gz JNDMXTFIBQIKQH-MRVPVSSYSA-N 0 0 180.207 0.663 20 30 ACEDRN N#CCC[NH2+][C@H]1CCC[C@H]1C(=O)[O-] 1601068407 1170774666 /nfs/dbraw/zinc/77/46/66/1170774666.db2.gz XZEHSWBNLINHBK-SFYZADRCSA-N 0 0 182.223 0.743 20 30 ACEDRN N#CCC[NH2+][C@H]1CC[C@@H](C(=O)[O-])C1 1601068295 1170775270 /nfs/dbraw/zinc/77/52/70/1170775270.db2.gz QTPQUKNMZFMUNW-SFYZADRCSA-N 0 0 182.223 0.743 20 30 ACEDRN N#CCC[NH2+]C1(CC(=O)[O-])CC1 1601068438 1170775323 /nfs/dbraw/zinc/77/53/23/1170775323.db2.gz ZXOGFJFTXKOOLD-UHFFFAOYSA-N 0 0 168.196 0.497 20 30 ACEDRN N#CCC[NH2+]C1(C(=O)[O-])CCCC1 1601068257 1170775490 /nfs/dbraw/zinc/77/54/90/1170775490.db2.gz OWPHCCPCCBJWLV-UHFFFAOYSA-N 0 0 182.223 0.887 20 30 ACEDRN N#CCC[NH2+]C1CC(C(=O)[O-])C1 1601068077 1170776418 /nfs/dbraw/zinc/77/64/18/1170776418.db2.gz FTTBROZYWBUABI-UHFFFAOYSA-N 0 0 168.196 0.353 20 30 ACEDRN O=C([O-])[C@H]1CCC(=[NH+]n2cnnc2)C1 1601792900 1170778124 /nfs/dbraw/zinc/77/81/24/1170778124.db2.gz TWURUOPBINUCEW-LURJTMIESA-N 0 0 194.194 0.367 20 30 ACEDRN O=C([O-])[C@@H]1CCC(=[NH+]n2cnnc2)C1 1601792901 1170778764 /nfs/dbraw/zinc/77/87/64/1170778764.db2.gz TWURUOPBINUCEW-ZCFIWIBFSA-N 0 0 194.194 0.367 20 30 ACEDRN C=C[C@@H]([NH2+][C@H]1C[C@H](OCC)C1)C(=O)[O-] 1602819043 1170780135 /nfs/dbraw/zinc/78/01/35/1170780135.db2.gz LPQITMSGQADRNO-IWSPIJDZSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](C)CC1(O)CCC1 1602804801 1170780259 /nfs/dbraw/zinc/78/02/59/1170780259.db2.gz SNKCAZPTLQOIPR-MRVPVSSYSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@@H]([NH2+][C@H](C)CC#N)C(=O)[O-] 1602816100 1170780343 /nfs/dbraw/zinc/78/03/43/1170780343.db2.gz IRDULMZLDSWKOS-RNFRBKRXSA-N 0 0 168.196 0.517 20 30 ACEDRN C#CC[C@@H]([NH2+]CCCC)C(=O)[O-] 1602694534 1170780380 /nfs/dbraw/zinc/78/03/80/1170780380.db2.gz NWCFMWPEDWTBNH-MRVPVSSYSA-N 0 0 169.224 0.853 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC2(COC2)C1 1602803376 1170780412 /nfs/dbraw/zinc/78/04/12/1170780412.db2.gz ARTRUDJALWGIOM-QMMMGPOBSA-N 0 0 197.234 0.348 20 30 ACEDRN C#CC[N@@H+](C)[C@@H](CC=C)C(=O)[O-] 1602713945 1170780521 /nfs/dbraw/zinc/78/05/21/1170780521.db2.gz WJHWPIQGJLEHBO-QMMMGPOBSA-N 0 0 167.208 0.581 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)C1CC(O)C1 1602803380 1170780701 /nfs/dbraw/zinc/78/07/01/1170780701.db2.gz BBAVRJYNNLARDC-RRQHEKLDSA-N 0 0 185.223 0.081 20 30 ACEDRN C#CCC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1602708297 1170780716 /nfs/dbraw/zinc/78/07/16/1170780716.db2.gz MBGUUKYEDKKQJT-BRPSZJMVSA-N 0 0 179.219 0.272 20 30 ACEDRN C=C(CC)C[NH2+][C@@H]1CCO[C@@H]1C(=O)[O-] 1602774212 1170780749 /nfs/dbraw/zinc/78/07/49/1170780749.db2.gz BYCNQMAPUIEMHA-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@H+]1CC[C@@H]1CO 1602834851 1170780776 /nfs/dbraw/zinc/78/07/76/1170780776.db2.gz DQBLVDXRUCHTFS-HTQZYQBOSA-N 0 0 185.223 0.082 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC2(COC2)C1 1602803375 1170780832 /nfs/dbraw/zinc/78/08/32/1170780832.db2.gz ARTRUDJALWGIOM-MRVPVSSYSA-N 0 0 197.234 0.348 20 30 ACEDRN C#CCC[N@@H+]1C[C@@H](C(=O)[O-])O[C@H](C)C1 1602708078 1170780867 /nfs/dbraw/zinc/78/08/67/1170780867.db2.gz FALQZCAENKVVGK-BDAKNGLRSA-N 0 0 197.234 0.184 20 30 ACEDRN C=C[C@H]([NH2+]CC(C)(C)F)C(=O)[O-] 1602818926 1170780926 /nfs/dbraw/zinc/78/09/26/1170780926.db2.gz HWGROBIEDVENON-LURJTMIESA-N 0 0 175.203 0.963 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H](C)CC#N)C(=O)[O-] 1602816098 1170780852 /nfs/dbraw/zinc/78/08/52/1170780852.db2.gz IRDULMZLDSWKOS-NKWVEPMBSA-N 0 0 168.196 0.517 20 30 ACEDRN C#CC[C@H]([NH2+]CCCC)C(=O)[O-] 1602694535 1170781042 /nfs/dbraw/zinc/78/10/42/1170781042.db2.gz NWCFMWPEDWTBNH-QMMMGPOBSA-N 0 0 169.224 0.853 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+](C)CCOC 1602835036 1170781076 /nfs/dbraw/zinc/78/10/76/1170781076.db2.gz ISAUQVLWRNAFDC-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C=C[C@H]([NH2+][C@H](C)CC#N)C(=O)[O-] 1602816102 1170781096 /nfs/dbraw/zinc/78/10/96/1170781096.db2.gz IRDULMZLDSWKOS-RQJHMYQMSA-N 0 0 168.196 0.517 20 30 ACEDRN C#C[C@H](C)[N@H+](C)C/C=C(/C)C(=O)[O-] 1602669743 1170781337 /nfs/dbraw/zinc/78/13/37/1170781337.db2.gz AHMJSGGULIQWAH-XZLDQRQTSA-N 0 0 181.235 0.971 20 30 ACEDRN C#CCOCC[NH2+]C1(CC(=O)[O-])CC1 1602727997 1170781401 /nfs/dbraw/zinc/78/14/01/1170781401.db2.gz JJSPJSKBESDSBK-UHFFFAOYSA-N 0 0 197.234 0.233 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+](C)CCOC 1602835035 1170781423 /nfs/dbraw/zinc/78/14/23/1170781423.db2.gz ISAUQVLWRNAFDC-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C#CC[N@@H+](CC)[C@@H](CC=C)C(=O)[O-] 1602719550 1170781652 /nfs/dbraw/zinc/78/16/52/1170781652.db2.gz QASIYRBUPQJEBO-VIFPVBQESA-N 0 0 181.235 0.971 20 30 ACEDRN C#CCOCC[NH2+][C@](C)(CC)C(=O)[O-] 1602728235 1170781708 /nfs/dbraw/zinc/78/17/08/1170781708.db2.gz OYBHSRVJWJADGJ-SNVBAGLBSA-N 0 0 199.250 0.479 20 30 ACEDRN C#CCC[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 1602708080 1170781796 /nfs/dbraw/zinc/78/17/96/1170781796.db2.gz FALQZCAENKVVGK-IUCAKERBSA-N 0 0 197.234 0.184 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](C)CC1(O)CCC1 1602804802 1170781902 /nfs/dbraw/zinc/78/19/02/1170781902.db2.gz SNKCAZPTLQOIPR-QMMMGPOBSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@@H](COC)[NH2+]C1CC(C(=O)[O-])C1 1602815941 1170781938 /nfs/dbraw/zinc/78/19/38/1170781938.db2.gz GYYDOVLSWNEUOF-MGURRDGZSA-N 0 0 199.250 0.640 20 30 ACEDRN C#CCOCC[NH2+][C@@H](CC)C(=O)[O-] 1602728238 1170782242 /nfs/dbraw/zinc/78/22/42/1170782242.db2.gz OYUZXKQDQWCAEC-QMMMGPOBSA-N 0 0 185.223 0.089 20 30 ACEDRN C=C[C@@H]([NH2+][C@H]1C[C@@H](OCC)C1)C(=O)[O-] 1602819042 1170782319 /nfs/dbraw/zinc/78/23/19/1170782319.db2.gz LPQITMSGQADRNO-HRDYMLBCSA-N 0 0 199.250 0.783 20 30 ACEDRN C#CC[N@@H+](C)[C@H](CC=C)C(=O)[O-] 1602713943 1170782334 /nfs/dbraw/zinc/78/23/34/1170782334.db2.gz WJHWPIQGJLEHBO-MRVPVSSYSA-N 0 0 167.208 0.581 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)C/C=C(\C)C(=O)[O-] 1602669740 1170782403 /nfs/dbraw/zinc/78/24/03/1170782403.db2.gz AHMJSGGULIQWAH-BNICOGTQSA-N 0 0 181.235 0.971 20 30 ACEDRN C#CCOCC[NH2+][C@@](C)(CC)C(=O)[O-] 1602728234 1170782443 /nfs/dbraw/zinc/78/24/43/1170782443.db2.gz OYBHSRVJWJADGJ-JTQLQIEISA-N 0 0 199.250 0.479 20 30 ACEDRN C=C[C@H]([NH2+][C@@H](C)CC#N)C(=O)[O-] 1602816096 1170782464 /nfs/dbraw/zinc/78/24/64/1170782464.db2.gz IRDULMZLDSWKOS-BQBZGAKWSA-N 0 0 168.196 0.517 20 30 ACEDRN C=C[C@H](COC)[NH2+]C1CC(C(=O)[O-])C1 1602815942 1170782606 /nfs/dbraw/zinc/78/26/06/1170782606.db2.gz GYYDOVLSWNEUOF-QJAFJHJLSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1C[C@@H](OCC)C1)C(=O)[O-] 1602819044 1170782617 /nfs/dbraw/zinc/78/26/17/1170782617.db2.gz LPQITMSGQADRNO-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@H+]1CC[C@@H]1CO 1602834853 1170782625 /nfs/dbraw/zinc/78/26/25/1170782625.db2.gz DQBLVDXRUCHTFS-SFYZADRCSA-N 0 0 185.223 0.082 20 30 ACEDRN C#CCCC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1602705352 1170782715 /nfs/dbraw/zinc/78/27/15/1170782715.db2.gz QDHNCPCQVCGGQC-MYJAWHEDSA-N 0 0 193.246 0.662 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)[C@@H](O)C1 1602835050 1170782757 /nfs/dbraw/zinc/78/27/57/1170782757.db2.gz IVYGCTFVLYMVDW-HLTSFMKQSA-N 0 0 199.250 0.328 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@H+]1CC[C@H]1CO 1602834854 1170782895 /nfs/dbraw/zinc/78/28/95/1170782895.db2.gz DQBLVDXRUCHTFS-YUMQZZPRSA-N 0 0 185.223 0.082 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)[C@H](C)C1 1602835051 1170782929 /nfs/dbraw/zinc/78/29/29/1170782929.db2.gz IVYGCTFVLYMVDW-IWSPIJDZSA-N 0 0 199.250 0.328 20 30 ACEDRN C#CC[N@@H+](CC1(C(=O)[O-])CC1)C1CC1 1602719365 1170782941 /nfs/dbraw/zinc/78/29/41/1170782941.db2.gz GFCDSQKWFORAHK-UHFFFAOYSA-N 0 0 193.246 0.949 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1C[C@H](OCC)C1)C(=O)[O-] 1602819041 1170782967 /nfs/dbraw/zinc/78/29/67/1170782967.db2.gz LPQITMSGQADRNO-CIUDSAMLSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@@H]([NH2+]CC(C)(C)F)C(=O)[O-] 1602818928 1170783079 /nfs/dbraw/zinc/78/30/79/1170783079.db2.gz HWGROBIEDVENON-ZCFIWIBFSA-N 0 0 175.203 0.963 20 30 ACEDRN C#CCC1([NH2+]CCC(=O)[O-])CCC1 1602700153 1170783094 /nfs/dbraw/zinc/78/30/94/1170783094.db2.gz RZGLXYNKBZQJCX-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@H+]1CC[C@H]1CO 1602834852 1170783167 /nfs/dbraw/zinc/78/31/67/1170783167.db2.gz DQBLVDXRUCHTFS-JGVFFNPUSA-N 0 0 185.223 0.082 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)C/C=C(/C)C(=O)[O-] 1602669741 1170783231 /nfs/dbraw/zinc/78/32/31/1170783231.db2.gz AHMJSGGULIQWAH-JGAIRUGNSA-N 0 0 181.235 0.971 20 30 ACEDRN C#CC[N@@H+](CC)[C@H](CC=C)C(=O)[O-] 1602719549 1170783347 /nfs/dbraw/zinc/78/33/47/1170783347.db2.gz QASIYRBUPQJEBO-SECBINFHSA-N 0 0 181.235 0.971 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@@H](C)C[C@@H](O)C1 1602805716 1170783466 /nfs/dbraw/zinc/78/34/66/1170783466.db2.gz HMERWJCFQWJMTO-YIZRAAEISA-N 0 0 199.250 0.328 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)[C@@H](O)C1 1602835052 1170783501 /nfs/dbraw/zinc/78/35/01/1170783501.db2.gz IVYGCTFVLYMVDW-YIZRAAEISA-N 0 0 199.250 0.328 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1C[C@H](C)[C@H](O)C1 1602835049 1170783601 /nfs/dbraw/zinc/78/36/01/1170783601.db2.gz IVYGCTFVLYMVDW-DJLDLDEBSA-N 0 0 199.250 0.328 20 30 ACEDRN C#C[C@H](C)[N@H+](C)C/C=C(\C)C(=O)[O-] 1602669742 1170783662 /nfs/dbraw/zinc/78/36/62/1170783662.db2.gz AHMJSGGULIQWAH-ORZBULNSSA-N 0 0 181.235 0.971 20 30 ACEDRN C#CCOCC[NH2+][C@H](CC)C(=O)[O-] 1602728237 1170783695 /nfs/dbraw/zinc/78/36/95/1170783695.db2.gz OYUZXKQDQWCAEC-MRVPVSSYSA-N 0 0 185.223 0.089 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)C1CC(O)C1 1602803379 1170783822 /nfs/dbraw/zinc/78/38/22/1170783822.db2.gz BBAVRJYNNLARDC-KAVNDROISA-N 0 0 185.223 0.081 20 30 ACEDRN C=CCCn1cc(-c2nn[nH]n2)cn1 1602846804 1170784111 /nfs/dbraw/zinc/78/41/11/1170784111.db2.gz ZNIGUKQNBBTCPQ-UHFFFAOYSA-N 0 0 190.210 0.639 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](CO)C1 1602835367 1170784251 /nfs/dbraw/zinc/78/42/51/1170784251.db2.gz OQKLUKCPOAJTLK-IUCAKERBSA-N 0 0 199.250 0.330 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H](C)[C@H]1C[C@H]1C(=O)[O-] 1603132229 1170784343 /nfs/dbraw/zinc/78/43/43/1170784343.db2.gz UTTGRBQMIGQWSS-FNCVBFRFSA-N 0 0 196.250 0.845 20 30 ACEDRN C=CCOCC[NH2+][C@@H](CC=C)C(=O)[O-] 1602920646 1170784557 /nfs/dbraw/zinc/78/45/57/1170784557.db2.gz OWRYPDZEJRPODY-VIFPVBQESA-N 0 0 199.250 0.808 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H](C)[C@H]1C[C@@H]1C(=O)[O-] 1603132228 1170784613 /nfs/dbraw/zinc/78/46/13/1170784613.db2.gz UTTGRBQMIGQWSS-BGZDPUMWSA-N 0 0 196.250 0.845 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CO)C1 1602835368 1170784621 /nfs/dbraw/zinc/78/46/21/1170784621.db2.gz OQKLUKCPOAJTLK-RKDXNWHRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@H+](CC)CCO 1602835504 1170784686 /nfs/dbraw/zinc/78/46/86/1170784686.db2.gz QWHDGSBNXQLQEI-QMMMGPOBSA-N 0 0 187.239 0.330 20 30 ACEDRN C=CC[C@H]([NH2+]CC1(C)COC1)C(=O)[O-] 1602842478 1170784707 /nfs/dbraw/zinc/78/47/07/1170784707.db2.gz OWFUFKPOHWGTEC-QMMMGPOBSA-N 0 0 199.250 0.642 20 30 ACEDRN CC#CC[NH2+]C1(C(=O)[O-])CCOCC1 1602949577 1170784835 /nfs/dbraw/zinc/78/48/35/1170784835.db2.gz OPJCOPFQFYORIH-UHFFFAOYSA-N 0 0 197.234 0.233 20 30 ACEDRN C=CCCC[NH2+][C@](C)(CO)C(=O)[O-] 1602875152 1170784978 /nfs/dbraw/zinc/78/49/78/1170784978.db2.gz ZKLTWXLMYSOHFD-SECBINFHSA-N 0 0 187.239 0.378 20 30 ACEDRN CC(C)(C)[C@H]([NH2+]CCC#N)C(=O)[O-] 1603309679 1170785026 /nfs/dbraw/zinc/78/50/26/1170785026.db2.gz GGUWOXYZTUFJDG-SSDOTTSWSA-N 0 0 184.239 0.989 20 30 ACEDRN CC#CC[N@H+](C)CC1(C(=O)[O-])CC1 1602949784 1170785094 /nfs/dbraw/zinc/78/50/94/1170785094.db2.gz UEIZFQIZIXAJJB-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN CC(C)(CC=[NH+]n1cnnc1)C(=O)[O-] 1603592194 1170785171 /nfs/dbraw/zinc/78/51/71/1170785171.db2.gz WTTCVLVBKYFKKO-UHFFFAOYSA-N 0 0 196.210 0.613 20 30 ACEDRN C=CC[NH2+][C@]1(CC(=O)[O-])CCCOC1 1602905031 1170785239 /nfs/dbraw/zinc/78/52/39/1170785239.db2.gz RKVVUCMTOWDPMH-JTQLQIEISA-N 0 0 199.250 0.786 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H](C)[C@@H]1C[C@@H]1C(=O)[O-] 1603132230 1170785568 /nfs/dbraw/zinc/78/55/68/1170785568.db2.gz UTTGRBQMIGQWSS-HXFLIBJXSA-N 0 0 196.250 0.845 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@H+](CC)CCO 1602835503 1170785639 /nfs/dbraw/zinc/78/56/39/1170785639.db2.gz QWHDGSBNXQLQEI-MRVPVSSYSA-N 0 0 187.239 0.330 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H](C)[C@@H]1C[C@H]1C(=O)[O-] 1603132231 1170785672 /nfs/dbraw/zinc/78/56/72/1170785672.db2.gz UTTGRBQMIGQWSS-LURQLKTLSA-N 0 0 196.250 0.845 20 30 ACEDRN C=CCCC[NH2+][C@@](C)(CO)C(=O)[O-] 1602875153 1170785710 /nfs/dbraw/zinc/78/57/10/1170785710.db2.gz ZKLTWXLMYSOHFD-VIFPVBQESA-N 0 0 187.239 0.378 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](CO)C1 1602835366 1170785742 /nfs/dbraw/zinc/78/57/42/1170785742.db2.gz OQKLUKCPOAJTLK-DTWKUNHWSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CC[NH2+][C@@]1(CC(=O)[O-])CCCOC1 1602905032 1170785822 /nfs/dbraw/zinc/78/58/22/1170785822.db2.gz RKVVUCMTOWDPMH-SNVBAGLBSA-N 0 0 199.250 0.786 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](CO)C1 1602835365 1170785871 /nfs/dbraw/zinc/78/58/71/1170785871.db2.gz OQKLUKCPOAJTLK-BDAKNGLRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CCC[NH2+][C@@]1(CC(=O)[O-])CCOC1 1602880974 1170786131 /nfs/dbraw/zinc/78/61/31/1170786131.db2.gz CNLFZVNRZVLMQS-SNVBAGLBSA-N 0 0 199.250 0.786 20 30 ACEDRN C=CCC[NH2+][C@]1(CC(=O)[O-])CCOC1 1602880973 1170786150 /nfs/dbraw/zinc/78/61/50/1170786150.db2.gz CNLFZVNRZVLMQS-JTQLQIEISA-N 0 0 199.250 0.786 20 30 ACEDRN CC#CC[NH2+]C1(CC(=O)[O-])CCC1 1602949522 1170786389 /nfs/dbraw/zinc/78/63/89/1170786389.db2.gz MDRBHISAVPAAPU-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN C=C[C@H](CO)[NH2+]CC1(CC(=O)[O-])CC1 1602945194 1170786605 /nfs/dbraw/zinc/78/66/05/1170786605.db2.gz SDBCSFOATBWTST-MRVPVSSYSA-N 0 0 199.250 0.378 20 30 ACEDRN CC#CC[N@H+](C)C/C=C(\C)C(=O)[O-] 1602949406 1170786672 /nfs/dbraw/zinc/78/66/72/1170786672.db2.gz KLXZOUQIVPYYED-RMKNXTFCSA-N 0 0 181.235 0.972 20 30 ACEDRN C=CCOCC[NH2+]C1CC(C(=O)[O-])C1 1602920787 1170786719 /nfs/dbraw/zinc/78/67/19/1170786719.db2.gz XHKVHCFKTFGNAO-UHFFFAOYSA-N 0 0 199.250 0.642 20 30 ACEDRN C=CC[NH2+]C1(CC(=O)[O-])CC1 1602905317 1170786766 /nfs/dbraw/zinc/78/67/66/1170786766.db2.gz YTDHAOBONDABDV-UHFFFAOYSA-N 0 0 155.197 0.769 20 30 ACEDRN C=CC[C@@H]([NH2+]CC1(C)COC1)C(=O)[O-] 1602842477 1170786958 /nfs/dbraw/zinc/78/69/58/1170786958.db2.gz OWFUFKPOHWGTEC-MRVPVSSYSA-N 0 0 199.250 0.642 20 30 ACEDRN C=CCNC(=[NH2+])NC[C@@H](C)C(=O)[O-] 1602905167 1170787013 /nfs/dbraw/zinc/78/70/13/1170787013.db2.gz VGEWBQGADCJOQS-ZCFIWIBFSA-N 0 0 185.227 0.007 20 30 ACEDRN C=CCNC(=[NH2+])NC[C@H](C)C(=O)[O-] 1602905161 1170787148 /nfs/dbraw/zinc/78/71/48/1170787148.db2.gz VGEWBQGADCJOQS-LURJTMIESA-N 0 0 185.227 0.007 20 30 ACEDRN CC#CC[NH2+][C@H](CC(=O)[O-])C1CC1 1602949929 1170787202 /nfs/dbraw/zinc/78/72/02/1170787202.db2.gz WTYQJOKBUPDFBB-SECBINFHSA-N 0 0 181.235 0.853 20 30 ACEDRN CC(C)(C)[C@@H]([NH2+]CCC#N)C(=O)[O-] 1603309687 1170787220 /nfs/dbraw/zinc/78/72/20/1170787220.db2.gz GGUWOXYZTUFJDG-ZETCQYMHSA-N 0 0 184.239 0.989 20 30 ACEDRN CC#CC[NH2+][C@@H](CC(=O)[O-])C1CC1 1602949930 1170787266 /nfs/dbraw/zinc/78/72/66/1170787266.db2.gz WTYQJOKBUPDFBB-VIFPVBQESA-N 0 0 181.235 0.853 20 30 ACEDRN C=CCOCC[NH2+][C@H](CC=C)C(=O)[O-] 1602920645 1170787285 /nfs/dbraw/zinc/78/72/85/1170787285.db2.gz OWRYPDZEJRPODY-SECBINFHSA-N 0 0 199.250 0.808 20 30 ACEDRN CC#CC[N@H+](C)C/C=C(/C)C(=O)[O-] 1602949408 1170787525 /nfs/dbraw/zinc/78/75/25/1170787525.db2.gz KLXZOUQIVPYYED-TWGQIWQCSA-N 0 0 181.235 0.972 20 30 ACEDRN C[C@@H](CC#N)[NH2+]CC1(C(=O)[O-])CC1 1604060084 1170789098 /nfs/dbraw/zinc/78/90/98/1170789098.db2.gz JZVHLYSWCNIUNG-ZETCQYMHSA-N 0 0 182.223 0.743 20 30 ACEDRN C[NH+]=C(NCC(=O)[O-])NC1CCCC1 1604231265 1170789429 /nfs/dbraw/zinc/78/94/29/1170789429.db2.gz IGGKRAMNWUOHTF-UHFFFAOYSA-N 0 0 199.254 0.179 20 30 ACEDRN C[C@H](CC#N)[NH2+]CC1(C(=O)[O-])CC1 1604060075 1170790632 /nfs/dbraw/zinc/79/06/32/1170790632.db2.gz JZVHLYSWCNIUNG-SSDOTTSWSA-N 0 0 182.223 0.743 20 30 ACEDRN CC[C@H]([NH2+]CCCC#N)C(=O)[O-] 1605095996 1170792465 /nfs/dbraw/zinc/79/24/65/1170792465.db2.gz ARLQWYPHSFJAGP-ZETCQYMHSA-N 0 0 170.212 0.743 20 30 ACEDRN C[N@H+](CCC#N)CC1(C(=O)[O-])CC1 1606105511 1170792523 /nfs/dbraw/zinc/79/25/23/1170792523.db2.gz AJHIXRFPHKVDOK-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN CC[C@@H]([NH2+]CCCC#N)C(=O)[O-] 1605095992 1170793437 /nfs/dbraw/zinc/79/34/37/1170793437.db2.gz ARLQWYPHSFJAGP-SSDOTTSWSA-N 0 0 170.212 0.743 20 30 ACEDRN N#CCCC[NH2+]C1(CC(=O)[O-])CC1 1608181975 1170795214 /nfs/dbraw/zinc/79/52/14/1170795214.db2.gz WXUDRQJSWKADRC-UHFFFAOYSA-N 0 0 182.223 0.887 20 30 ACEDRN C[C@@H]([NH2+][C@H]1CC[C@H](C#N)C1)C(=O)[O-] 1607421856 1170795232 /nfs/dbraw/zinc/79/52/32/1170795232.db2.gz BWNAAUQDLYKLBD-CSMHCCOUSA-N 0 0 182.223 0.741 20 30 ACEDRN C[C@@H]([NH2+][C@H]1CC[C@@H](C#N)C1)C(=O)[O-] 1607421857 1170795320 /nfs/dbraw/zinc/79/53/20/1170795320.db2.gz BWNAAUQDLYKLBD-PRJMDXOYSA-N 0 0 182.223 0.741 20 30 ACEDRN N#CCCC[NH2+][C@H]1CCO[C@H]1C(=O)[O-] 1608181125 1170795496 /nfs/dbraw/zinc/79/54/96/1170795496.db2.gz BJBUDTSGIKNHBR-JGVFFNPUSA-N 0 0 198.222 0.122 20 30 ACEDRN C[C@@H]([NH2+][C@@H]1CC[C@@H](C#N)C1)C(=O)[O-] 1607421855 1170795685 /nfs/dbraw/zinc/79/56/85/1170795685.db2.gz BWNAAUQDLYKLBD-BWZBUEFSSA-N 0 0 182.223 0.741 20 30 ACEDRN N#CCC[N@H+]1CCC[C@@H]2C[C@@]21C(=O)[O-] 1608183642 1170796857 /nfs/dbraw/zinc/79/68/57/1170796857.db2.gz FPPFTQPGLKNDTO-SCZZXKLOSA-N 0 0 194.234 0.839 20 30 ACEDRN COCC#CC[NH2+]C1(CC(=O)[O-])CC1 1606772396 1170797797 /nfs/dbraw/zinc/79/77/97/1170797797.db2.gz RCUJCNYNOFPGAI-UHFFFAOYSA-N 0 0 197.234 0.233 20 30 ACEDRN C#CCC[NH2+][C@@H]1CCC[C@H]1C(=O)[O-] 1609137401 1170798767 /nfs/dbraw/zinc/79/87/67/1170798767.db2.gz RIWYDKPXNZYZEF-RKDXNWHRSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCC[NH2+][C@@H]1CCC[C@@H]1C(=O)[O-] 1609137399 1170798901 /nfs/dbraw/zinc/79/89/01/1170798901.db2.gz RIWYDKPXNZYZEF-DTWKUNHWSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CC[C@@H]([NH2+]C1CC(OC)C1)C(=O)[O-] 1609089491 1170799898 /nfs/dbraw/zinc/79/98/98/1170799898.db2.gz NPFKGEZLAKJSKS-AMDVSUOASA-N 0 0 197.234 0.230 20 30 ACEDRN C#CC[NH2+][C@@H]1CCC[C@H]1C(=O)[O-] 1609162213 1170800083 /nfs/dbraw/zinc/80/00/83/1170800083.db2.gz NHYYLLKIYQTXRX-HTQZYQBOSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CC[C@H]([NH2+]C1CC(OC)C1)C(=O)[O-] 1609089492 1170800295 /nfs/dbraw/zinc/80/02/95/1170800295.db2.gz NPFKGEZLAKJSKS-HACHORDNSA-N 0 0 197.234 0.230 20 30 ACEDRN C#CC(C)(C)[N@H+](C)C[C@@](C)(O)C(=O)[O-] 1609054299 1170800393 /nfs/dbraw/zinc/80/03/93/1170800393.db2.gz FUUDHPFYZWGLDE-SNVBAGLBSA-N 0 0 199.250 0.166 20 30 ACEDRN C#C[C@@H](C)[NH2+]Cc1c[nH]c(C(=O)[O-])c1 1609055264 1170800789 /nfs/dbraw/zinc/80/07/89/1170800789.db2.gz ZLYIIOVTPDBWQH-SSDOTTSWSA-N 0 0 192.218 0.824 20 30 ACEDRN C#CC[NH2+][C@H](CC(=O)[O-])C1CC1 1609162064 1170801219 /nfs/dbraw/zinc/80/12/19/1170801219.db2.gz BLOJLERFUIKTKO-MRVPVSSYSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CC[NH2+][C@@H]1CCC[C@@H]1C(=O)[O-] 1609162214 1170801723 /nfs/dbraw/zinc/80/17/23/1170801723.db2.gz NHYYLLKIYQTXRX-JGVFFNPUSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CC(C)(C)[N@H+](C)C[C@](C)(O)C(=O)[O-] 1609054298 1170801830 /nfs/dbraw/zinc/80/18/30/1170801830.db2.gz FUUDHPFYZWGLDE-JTQLQIEISA-N 0 0 199.250 0.166 20 30 ACEDRN C#C[C@H](C)[NH2+]Cc1c[nH]c(C(=O)[O-])c1 1609055265 1170802153 /nfs/dbraw/zinc/80/21/53/1170802153.db2.gz ZLYIIOVTPDBWQH-ZETCQYMHSA-N 0 0 192.218 0.824 20 30 ACEDRN C#CCC[NH2+][C@H]1CCC[C@H]1C(=O)[O-] 1609137398 1170802201 /nfs/dbraw/zinc/80/22/01/1170802201.db2.gz RIWYDKPXNZYZEF-BDAKNGLRSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCC[NH2+][C@H]1CCC[C@@H]1C(=O)[O-] 1609137400 1170802411 /nfs/dbraw/zinc/80/24/11/1170802411.db2.gz RIWYDKPXNZYZEF-IUCAKERBSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CC[NH2+][C@@H](CC(=O)[O-])C1CC1 1609162065 1170802461 /nfs/dbraw/zinc/80/24/61/1170802461.db2.gz BLOJLERFUIKTKO-QMMMGPOBSA-N 0 0 167.208 0.463 20 30 ACEDRN C=CC[NH2+][C@]1(CC(=O)[O-])CCOC1 1609407274 1170802925 /nfs/dbraw/zinc/80/29/25/1170802925.db2.gz XDWIBNUSVGWXDI-VIFPVBQESA-N 0 0 185.223 0.396 20 30 ACEDRN C=CCC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1609341092 1170803195 /nfs/dbraw/zinc/80/31/95/1170803195.db2.gz VSFFEFPHITXORF-BRPSZJMVSA-N 0 0 181.235 0.825 20 30 ACEDRN C#CC[NH2+][C@H]1CCC[C@@H]1C(=O)[O-] 1609162216 1170803319 /nfs/dbraw/zinc/80/33/19/1170803319.db2.gz NHYYLLKIYQTXRX-YUMQZZPRSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CC[NH2+][C@H]1CCC[C@H]1C(=O)[O-] 1609162215 1170803379 /nfs/dbraw/zinc/80/33/79/1170803379.db2.gz NHYYLLKIYQTXRX-SFYZADRCSA-N 0 0 167.208 0.463 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H]1CCC[C@H]1OC)C(=O)[O-] 1609271953 1170803477 /nfs/dbraw/zinc/80/34/77/1170803477.db2.gz DXKFKCKMMBCUSH-IWSPIJDZSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[NH2+][C@@]1(CC(=O)[O-])CCOC1 1609407273 1170803672 /nfs/dbraw/zinc/80/36/72/1170803672.db2.gz XDWIBNUSVGWXDI-SECBINFHSA-N 0 0 185.223 0.396 20 30 ACEDRN C[C@@H](O)[C@@H](C)SC[C@H](O)CC#N 1613581432 1170804993 /nfs/dbraw/zinc/80/49/93/1170804993.db2.gz MFHSBBMFISGCHV-BWZBUEFSSA-N 0 0 189.280 0.763 20 30 ACEDRN C[C@H](SC[C@H](O)CC#N)[C@@H](C)O 1613581433 1170805319 /nfs/dbraw/zinc/80/53/19/1170805319.db2.gz MFHSBBMFISGCHV-GJMOJQLCSA-N 0 0 189.280 0.763 20 30 ACEDRN N#Cc1cn(Cc2ccon2)nn1 1613834011 1170805377 /nfs/dbraw/zinc/80/53/77/1170805377.db2.gz HOASXLRKMBSTPJ-UHFFFAOYSA-N 0 0 175.151 0.186 20 30 ACEDRN C[C@H](O)[C@@H](C)SC[C@H](O)CC#N 1613581434 1170805526 /nfs/dbraw/zinc/80/55/26/1170805526.db2.gz MFHSBBMFISGCHV-XLPZGREQSA-N 0 0 189.280 0.763 20 30 ACEDRN CC(=O)CSC[C@H](O)CC#N 1613574098 1170805568 /nfs/dbraw/zinc/80/55/68/1170805568.db2.gz PKGVTVCCHQASSD-SSDOTTSWSA-N 0 0 173.237 0.583 20 30 ACEDRN C[C@H](O)[C@H](C)SC[C@H](O)CC#N 1613581431 1170805711 /nfs/dbraw/zinc/80/57/11/1170805711.db2.gz MFHSBBMFISGCHV-BIIVOSGPSA-N 0 0 189.280 0.763 20 30 ACEDRN C=C=CCNc1ncncc1C#N 1612428847 1170805720 /nfs/dbraw/zinc/80/57/20/1170805720.db2.gz MNUKXRCGNFYWFS-UHFFFAOYSA-N 0 0 172.191 0.523 20 30 ACEDRN N#C[C@]1(F)CCN(Cc2cn[nH]n2)C1 1617230875 1170808243 /nfs/dbraw/zinc/80/82/43/1170808243.db2.gz BHBFSCNUOMUHRE-MRVPVSSYSA-N 0 0 195.201 0.242 20 30 ACEDRN Cn1c(C#N)ccc1C(=O)N1CCC1 1616903650 1170808502 /nfs/dbraw/zinc/80/85/02/1170808502.db2.gz PSQRZGYTQUBIJZ-UHFFFAOYSA-N 0 0 189.218 0.743 20 30 ACEDRN N#C[C@@]1(F)CCN(Cc2cn[nH]n2)C1 1617230882 1170809581 /nfs/dbraw/zinc/80/95/81/1170809581.db2.gz BHBFSCNUOMUHRE-QMMMGPOBSA-N 0 0 195.201 0.242 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CC1(F)F 1617709813 1170810250 /nfs/dbraw/zinc/81/02/50/1170810250.db2.gz VUTHQDXTTCOWHJ-PHDIDXHHSA-N 0 0 188.177 0.917 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CC1(F)F 1617709816 1170812278 /nfs/dbraw/zinc/81/22/78/1170812278.db2.gz VUTHQDXTTCOWHJ-WDSKDSINSA-N 0 0 188.177 0.917 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CC1(F)F 1617709815 1170811225 /nfs/dbraw/zinc/81/12/25/1170811225.db2.gz VUTHQDXTTCOWHJ-RITPCOANSA-N 0 0 188.177 0.917 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CC1(F)F 1617709811 1170812024 /nfs/dbraw/zinc/81/20/24/1170812024.db2.gz VUTHQDXTTCOWHJ-NTSWFWBYSA-N 0 0 188.177 0.917 20 30 ACEDRN CCN(CC1=NOCC1)[C@H](C)C#N 1620448326 1170815690 /nfs/dbraw/zinc/81/56/90/1170815690.db2.gz BRYNCHFYZXRTNR-MRVPVSSYSA-N 0 0 181.239 0.997 20 30 ACEDRN CCN(CC1=NOCC1)[C@@H](C)C#N 1620448327 1170816147 /nfs/dbraw/zinc/81/61/47/1170816147.db2.gz BRYNCHFYZXRTNR-QMMMGPOBSA-N 0 0 181.239 0.997 20 30 ACEDRN CCNC(=O)c1cc(C#N)[nH]c1C 1618494471 1170818202 /nfs/dbraw/zinc/81/82/02/1170818202.db2.gz YRBXMJYIXDVOPU-UHFFFAOYSA-N 0 0 177.207 0.945 20 30 ACEDRN C[C@@H](C#N)CNCc1cccnc1N 1621241774 1170820871 /nfs/dbraw/zinc/82/08/71/1170820871.db2.gz FNFCIAKBMOGCJP-QMMMGPOBSA-N 0 0 190.250 0.913 20 30 ACEDRN C[C@H](C#N)CNCc1cccnc1N 1621241773 1170822274 /nfs/dbraw/zinc/82/22/74/1170822274.db2.gz FNFCIAKBMOGCJP-MRVPVSSYSA-N 0 0 190.250 0.913 20 30 ACEDRN N#CCC(=O)N1CCCOC1 1623768164 1170830084 /nfs/dbraw/zinc/83/00/84/1170830084.db2.gz SGYYTKHKNFOYAQ-UHFFFAOYSA-N 0 0 154.169 0.106 20 30 ACEDRN N#C[C@]1(C(N)=O)CC12CCCC2 1624034087 1170830306 /nfs/dbraw/zinc/83/03/06/1170830306.db2.gz GKIXZZJZZKCUEK-VIFPVBQESA-N 0 0 164.208 0.946 20 30 ACEDRN N#C[C@@]1(C(N)=O)CC12CCCC2 1624034086 1170831736 /nfs/dbraw/zinc/83/17/36/1170831736.db2.gz GKIXZZJZZKCUEK-SECBINFHSA-N 0 0 164.208 0.946 20 30 ACEDRN C[C@H](CC(C)(C)O)NC(=O)CC#N 1624366376 1170832507 /nfs/dbraw/zinc/83/25/07/1170832507.db2.gz ZWZRFCLSTYNKTB-SSDOTTSWSA-N 0 0 184.239 0.566 20 30 ACEDRN N#Cc1cc(F)cc(NC(=O)CO)c1 1624291248 1170832823 /nfs/dbraw/zinc/83/28/23/1170832823.db2.gz LAEZNELJOVTGCG-UHFFFAOYSA-N 0 0 194.165 0.628 20 30 ACEDRN C[C@@H](CC(C)(C)O)NC(=O)CC#N 1624366377 1170834638 /nfs/dbraw/zinc/83/46/38/1170834638.db2.gz ZWZRFCLSTYNKTB-ZETCQYMHSA-N 0 0 184.239 0.566 20 30 ACEDRN Cc1[nH][nH]c(=O)c1NC(=O)CC#N 1625355323 1170836670 /nfs/dbraw/zinc/83/66/70/1170836670.db2.gz WRCXWNMFXQPRFT-UHFFFAOYSA-N 0 0 180.167 0.276 20 30 ACEDRN CN(CC(C)(C)CO)C(=O)CC#N 1625250026 1170837170 /nfs/dbraw/zinc/83/71/70/1170837170.db2.gz JRGWJEHQSZYYGG-UHFFFAOYSA-N 0 0 184.239 0.377 20 30 ACEDRN C=C=CCNC(=O)c1ccc(C#N)[nH]1 1628374826 1170839916 /nfs/dbraw/zinc/83/99/16/1170839916.db2.gz ZTQSPLRSJOPKCA-UHFFFAOYSA-N 0 0 187.202 0.957 20 30 ACEDRN N#CC1CN(C(=O)CC2(O)CCC2)C1 1628670232 1170842778 /nfs/dbraw/zinc/84/27/78/1170842778.db2.gz UTHUUTHCAOXCNY-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN N#CC1CN(C(=O)c2ccsn2)C1 1628669227 1170843356 /nfs/dbraw/zinc/84/33/56/1170843356.db2.gz HMQJBWAWXNOVIU-UHFFFAOYSA-N 0 0 193.231 0.739 20 30 ACEDRN CCO[C@@H]1CCC[C@H]1NC(=O)CC#N 1629790782 1170844810 /nfs/dbraw/zinc/84/48/10/1170844810.db2.gz CORIKDAHGZRSLZ-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H]1[C@@H](O)CCN1C(=O)[C@H](C)C#N 1635628340 1170847534 /nfs/dbraw/zinc/84/75/34/1170847534.db2.gz KNIRKSMGESYVLP-CSMHCCOUSA-N 0 0 182.223 0.128 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@H](O)[C@@H]1C 1635628341 1170848799 /nfs/dbraw/zinc/84/87/99/1170848799.db2.gz KNIRKSMGESYVLP-FXQIFTODSA-N 0 0 182.223 0.128 20 30 ACEDRN C#CCC[N@@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 692988658 976554710 /nfs/dbraw/zinc/55/47/10/976554710.db2.gz OIJYUJVORNHSFR-DTORHVGOSA-N 0 0 181.235 0.805 20 30 ACEDRN CO[C@H]1CCN(C(=O)CC#N)C[C@H]1C 1635906483 1170851003 /nfs/dbraw/zinc/85/10/03/1170851003.db2.gz CSHOQLOPOIDNDS-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@@H]1CCN(C(=O)CC#N)C[C@@H]1C 1635906484 1170851320 /nfs/dbraw/zinc/85/13/20/1170851320.db2.gz CSHOQLOPOIDNDS-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@H]1CCN(C(=O)CC#N)C[C@@H]1C 1635906485 1170851498 /nfs/dbraw/zinc/85/14/98/1170851498.db2.gz CSHOQLOPOIDNDS-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@@H]1CCN(C(=O)CC#N)C[C@H]1C 1635906486 1170851793 /nfs/dbraw/zinc/85/17/93/1170851793.db2.gz CSHOQLOPOIDNDS-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCC(=O)Nc1cc(CO)ccn1 1638551375 1170855196 /nfs/dbraw/zinc/85/51/96/1170855196.db2.gz DJNLZLJWWYPCAL-UHFFFAOYSA-N 0 0 191.190 0.426 20 30 ACEDRN N#C[C@@H]1CC[C@@H](SCC(N)=O)C1 1641205234 1170857565 /nfs/dbraw/zinc/85/75/65/1170857565.db2.gz JVUSOMJNJYAYPC-RNFRBKRXSA-N 0 0 184.264 0.897 20 30 ACEDRN N#Cc1cn(Cc2cscn2)nn1 1641173974 1170857694 /nfs/dbraw/zinc/85/76/94/1170857694.db2.gz WBLQSTYUWGEMGF-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN N#C[C@H]1CC[C@H](SCC(N)=O)C1 1641205232 1170858632 /nfs/dbraw/zinc/85/86/32/1170858632.db2.gz JVUSOMJNJYAYPC-BQBZGAKWSA-N 0 0 184.264 0.897 20 30 ACEDRN N#CCC(=O)N(C1CC1)C1COC1 1641359427 1170858998 /nfs/dbraw/zinc/85/89/98/1170858998.db2.gz QKDQDRQLKGUCTQ-UHFFFAOYSA-N 0 0 180.207 0.290 20 30 ACEDRN N#C[C@H]1CC[C@@H](SCC(N)=O)C1 1641205233 1170859173 /nfs/dbraw/zinc/85/91/73/1170859173.db2.gz JVUSOMJNJYAYPC-NKWVEPMBSA-N 0 0 184.264 0.897 20 30 ACEDRN N#CCn1ccc(C#N)cc1=O 1641286291 1170859626 /nfs/dbraw/zinc/85/96/26/1170859626.db2.gz PXVNFVAEDWZNEC-UHFFFAOYSA-N 0 0 159.148 0.244 20 30 ACEDRN N#C[C@@H]1CC[C@H](SCC(N)=O)C1 1641205235 1170859990 /nfs/dbraw/zinc/85/99/90/1170859990.db2.gz JVUSOMJNJYAYPC-RQJHMYQMSA-N 0 0 184.264 0.897 20 30 ACEDRN Cc1ncncc1NC(=O)[C@H](C)C#N 1641904029 1170861378 /nfs/dbraw/zinc/86/13/78/1170861378.db2.gz HFKGMMPMNRVKDL-ZCFIWIBFSA-N 0 0 190.206 0.883 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1cn[nH]n1 1641666056 1170861502 /nfs/dbraw/zinc/86/15/02/1170861502.db2.gz FAPIVTUQEGKFSQ-ZETCQYMHSA-N 0 0 179.227 0.396 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1cn[nH]n1 1641666055 1170862291 /nfs/dbraw/zinc/86/22/91/1170862291.db2.gz FAPIVTUQEGKFSQ-SSDOTTSWSA-N 0 0 179.227 0.396 20 30 ACEDRN Cc1ncncc1NC(=O)[C@@H](C)C#N 1641904028 1170863304 /nfs/dbraw/zinc/86/33/04/1170863304.db2.gz HFKGMMPMNRVKDL-LURJTMIESA-N 0 0 190.206 0.883 20 30 ACEDRN C=C=CCNc1ccnc(C#N)n1 1642731091 1170865339 /nfs/dbraw/zinc/86/53/39/1170865339.db2.gz FRMUEJXVYGVOGA-UHFFFAOYSA-N 0 0 172.191 0.523 20 30 ACEDRN CCc1cc(NC(=O)CC#N)nn1C 1643202554 1170865701 /nfs/dbraw/zinc/86/57/01/1170865701.db2.gz IYVNHSDGEPOWLU-UHFFFAOYSA-N 0 0 192.222 0.835 20 30 ACEDRN CCn1ccc(CNC(=O)CC#N)n1 1642854457 1170869302 /nfs/dbraw/zinc/86/93/02/1170869302.db2.gz XUYBEVQEWVWQET-UHFFFAOYSA-N 0 0 192.222 0.433 20 30 ACEDRN N#CC[C@@H](O)CSc1nc[nH]n1 1643506711 1170870121 /nfs/dbraw/zinc/87/01/21/1170870121.db2.gz IGGOHRCIUKCSMO-RXMQYKEDSA-N 0 0 184.224 0.171 20 30 ACEDRN C[C@@H](CCO)SC[C@H](O)CC#N 1643718346 1170870410 /nfs/dbraw/zinc/87/04/10/1170870410.db2.gz YUEIXZZFQBABHM-JGVFFNPUSA-N 0 0 189.280 0.765 20 30 ACEDRN C[C@H](CCO)SC[C@H](O)CC#N 1643718341 1170870873 /nfs/dbraw/zinc/87/08/73/1170870873.db2.gz YUEIXZZFQBABHM-HTQZYQBOSA-N 0 0 189.280 0.765 20 30 ACEDRN Cn1cnc(Cn2ccnc2C#N)c1 1643798131 1170873835 /nfs/dbraw/zinc/87/38/35/1170873835.db2.gz MYOXIWIJBLTZIR-UHFFFAOYSA-N 0 0 187.206 0.537 20 30 ACEDRN COC(=O)CSC[C@H](O)CC#N 1643522174 1170874063 /nfs/dbraw/zinc/87/40/63/1170874063.db2.gz KORJTTUDYAUEGV-ZCFIWIBFSA-N 0 0 189.236 0.167 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1649050504 1170888149 /nfs/dbraw/zinc/88/81/49/1170888149.db2.gz RREQVYPWDBTWMA-RBXMUDONSA-N 0 0 194.234 0.582 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2 1649050502 1170888399 /nfs/dbraw/zinc/88/83/99/1170888399.db2.gz RREQVYPWDBTWMA-BZNPZCIMSA-N 0 0 194.234 0.582 20 30 ACEDRN N#Cc1cn(Cc2csnn2)nn1 1652016333 1170891624 /nfs/dbraw/zinc/89/16/24/1170891624.db2.gz ZHWDFMNTFPCLQH-UHFFFAOYSA-N 0 0 192.207 0.050 20 30 ACEDRN N#CC1(Cn2cncc(F)c2=O)CC1 1651989633 1170893134 /nfs/dbraw/zinc/89/31/34/1170893134.db2.gz ZDWVSYIWVYMKAE-UHFFFAOYSA-N 0 0 193.181 0.686 20 30 ACEDRN N#Cc1cnn(CCc2cnoc2)c1 1651938780 1170893195 /nfs/dbraw/zinc/89/31/95/1170893195.db2.gz CMZYQAQHZDODMU-UHFFFAOYSA-N 0 0 188.190 0.985 20 30 ACEDRN C=C(Cl)Cn1cc(C#N)nn1 1652015975 1170893723 /nfs/dbraw/zinc/89/37/23/1170893723.db2.gz KAKVXPRYHJKTHV-UHFFFAOYSA-N 0 0 168.587 0.902 20 30 ACEDRN N#Cc1nccc(NC/C=C/Cl)n1 1652305255 1170898560 /nfs/dbraw/zinc/89/85/60/1170898560.db2.gz LKXKMHIOBPYUKO-HNQUOIGGSA-N 0 0 194.625 0.935 20 30 ACEDRN N#Cc1nccc(NC/C=C\Cl)n1 1652305262 1170899191 /nfs/dbraw/zinc/89/91/91/1170899191.db2.gz LKXKMHIOBPYUKO-IWQZZHSRSA-N 0 0 194.625 0.935 20 30 ACEDRN N#Cc1cnn(Cc2nncs2)c1 1652793059 1170902449 /nfs/dbraw/zinc/90/24/49/1170902449.db2.gz HIELYHWWKDEJSP-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN CC(=O)[C@H](C)SC[C@H](O)CC#N 1652689683 1170902730 /nfs/dbraw/zinc/90/27/30/1170902730.db2.gz ZCOCEJFZIQCIEP-JGVFFNPUSA-N 0 0 187.264 0.972 20 30 ACEDRN CC(=O)[C@@H](C)SC[C@H](O)CC#N 1652689682 1170903404 /nfs/dbraw/zinc/90/34/04/1170903404.db2.gz ZCOCEJFZIQCIEP-HTQZYQBOSA-N 0 0 187.264 0.972 20 30 ACEDRN C[C@@H](CCC#N)N1CC(O)(CC#N)C1 1653387180 1170910281 /nfs/dbraw/zinc/91/02/81/1170910281.db2.gz AIRRTLTXQGXLMX-VIFPVBQESA-N 0 0 193.250 0.639 20 30 ACEDRN C[C@H](CCC#N)N1CC(O)(CC#N)C1 1653387179 1170910528 /nfs/dbraw/zinc/91/05/28/1170910528.db2.gz AIRRTLTXQGXLMX-SECBINFHSA-N 0 0 193.250 0.639 20 30 ACEDRN C[C@H](C#N)C(=O)Nn1ccccc1=O 1654451201 1170913717 /nfs/dbraw/zinc/91/37/17/1170913717.db2.gz WIHPTVWNJXLVGG-SSDOTTSWSA-N 0 0 191.190 0.078 20 30 ACEDRN C[C@@H](C#N)C(=O)Nn1ccccc1=O 1654451202 1170916043 /nfs/dbraw/zinc/91/60/43/1170916043.db2.gz WIHPTVWNJXLVGG-ZETCQYMHSA-N 0 0 191.190 0.078 20 30 ACEDRN CCC[C@H](O)Cn1ccnc1C#N 1656392554 1170923455 /nfs/dbraw/zinc/92/34/55/1170923455.db2.gz AHLNOTJACOFUJW-QMMMGPOBSA-N 0 0 179.223 0.916 20 30 ACEDRN N#Cc1cn(Cc2cnns2)nn1 1656599432 1170923514 /nfs/dbraw/zinc/92/35/14/1170923514.db2.gz KDTRAYDNOFJWIG-UHFFFAOYSA-N 0 0 192.207 0.050 20 30 ACEDRN CCC[C@@H](O)Cn1ccnc1C#N 1656392553 1170924120 /nfs/dbraw/zinc/92/41/20/1170924120.db2.gz AHLNOTJACOFUJW-MRVPVSSYSA-N 0 0 179.223 0.916 20 30 ACEDRN N#Cc1cn(Cc2nncs2)nn1 1656599238 1170924435 /nfs/dbraw/zinc/92/44/35/1170924435.db2.gz GHRWKDNPZHAXJX-UHFFFAOYSA-N 0 0 192.207 0.050 20 30 ACEDRN CN(CC1(C#N)CC1)C(C)(C)C(N)=O 1658774057 1170936909 /nfs/dbraw/zinc/93/69/09/1170936909.db2.gz YXCRFTOXXNNICX-UHFFFAOYSA-N 0 0 195.266 0.486 20 30 ACEDRN N#Cc1c[nH]nc1NCc1cc[nH]n1 1662409712 1170949840 /nfs/dbraw/zinc/94/98/40/1170949840.db2.gz WPSISJLJNDMNQR-UHFFFAOYSA-N 0 0 188.194 0.617 20 30 ACEDRN N#CCc1ccnc(NC(N)=O)c1 1663870632 1170951688 /nfs/dbraw/zinc/95/16/88/1170951688.db2.gz FVYDDLQOIYULOR-UHFFFAOYSA-N 0 0 176.179 0.638 20 30 ACEDRN Cc1cc(NC(N)=O)ncc1C#N 1673531879 1170957320 /nfs/dbraw/zinc/95/73/20/1170957320.db2.gz JERCYKQFTKRJEN-UHFFFAOYSA-N 0 0 176.179 0.752 20 30 ACEDRN CNC(=O)Nc1cc(CC#N)ccn1 1673548727 1170957544 /nfs/dbraw/zinc/95/75/44/1170957544.db2.gz FEMXNHOWTUFKAM-UHFFFAOYSA-N 0 0 190.206 0.899 20 30 ACEDRN CNC(=O)Nc1ccnc(C#N)c1 1672164529 1170958332 /nfs/dbraw/zinc/95/83/32/1170958332.db2.gz UAQILTNKADVOLC-UHFFFAOYSA-N 0 0 176.179 0.705 20 30 ACEDRN CC(=O)NCC[C@H](C)NCC#N 1700323804 1170963807 /nfs/dbraw/zinc/96/38/07/1170963807.db2.gz MXWVRUOXCJFPGN-ZETCQYMHSA-N 0 0 169.228 0.014 20 30 ACEDRN C/C=C(\C)C(=O)NC[C@@H](C)NCC#N 1752867764 1170974722 /nfs/dbraw/zinc/97/47/22/1170974722.db2.gz IQOXMARZKNJCLU-VGANXODHSA-N 0 0 195.266 0.570 20 30 ACEDRN CC(=O)NCC[C@@H](C)NCC#N 1753000788 1170975207 /nfs/dbraw/zinc/97/52/07/1170975207.db2.gz MXWVRUOXCJFPGN-SSDOTTSWSA-N 0 0 169.228 0.014 20 30 ACEDRN C[C@H](CNC(=O)C1CCC1)NCC#N 1752856717 1170975373 /nfs/dbraw/zinc/97/53/73/1170975373.db2.gz UTBJJMMRICVTCO-MRVPVSSYSA-N 0 0 195.266 0.404 20 30 ACEDRN CC(C)CC(=O)N[C@@H](C)CNCC#N 1754257530 1170978333 /nfs/dbraw/zinc/97/83/33/1170978333.db2.gz QNDKNGKFIXQJGS-VIFPVBQESA-N 0 0 197.282 0.650 20 30 ACEDRN C=C(C)CN1CC(NC(=O)COC)C1 1753369246 1170975503 /nfs/dbraw/zinc/97/55/03/1170975503.db2.gz LTUGGQCHTXZMBX-UHFFFAOYSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCCC(=O)NCCN(C)CC#N 1753045334 1170975594 /nfs/dbraw/zinc/97/55/94/1170975594.db2.gz ONCZXIIMNOVSCS-UHFFFAOYSA-N 0 0 195.266 0.524 20 30 ACEDRN CCC(=O)N[C@@H](C)CCNCC#N 1753939028 1170975604 /nfs/dbraw/zinc/97/56/04/1170975604.db2.gz ZHDWPHKJVNIJBC-QMMMGPOBSA-N 0 0 183.255 0.404 20 30 ACEDRN C=CCN1CC(NC(=O)CCC)C1 1753369255 1170975621 /nfs/dbraw/zinc/97/56/21/1170975621.db2.gz MEUPNXAHWJQLRZ-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN C[C@@H](CNC(=O)C1CCC1)NCC#N 1752856731 1170975766 /nfs/dbraw/zinc/97/57/66/1170975766.db2.gz UTBJJMMRICVTCO-QMMMGPOBSA-N 0 0 195.266 0.404 20 30 ACEDRN CC[C@H](C)C(=O)N(C)CCNCC#N 1753170520 1170975802 /nfs/dbraw/zinc/97/58/02/1170975802.db2.gz ALXOFLRIWAWTMW-VIFPVBQESA-N 0 0 197.282 0.604 20 30 ACEDRN C/C=C(/C)C(=O)NC[C@@H](C)NCC#N 1752867763 1170976044 /nfs/dbraw/zinc/97/60/44/1170976044.db2.gz IQOXMARZKNJCLU-USYJTPIQSA-N 0 0 195.266 0.570 20 30 ACEDRN CN(CC#N)CCNC(=O)C(C)(C)C 1753071668 1170976150 /nfs/dbraw/zinc/97/61/50/1170976150.db2.gz YIYAJMMRLXDXFB-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CC[C@@H](C)C(=O)N(C)CCNCC#N 1753170519 1170976162 /nfs/dbraw/zinc/97/61/62/1170976162.db2.gz ALXOFLRIWAWTMW-SECBINFHSA-N 0 0 197.282 0.604 20 30 ACEDRN C/C=C(\C)C(=O)NC1CN(CC#N)C1 1753373624 1170976622 /nfs/dbraw/zinc/97/66/22/1170976622.db2.gz AZUFXYFESRBMLE-FPYGCLRLSA-N 0 0 193.250 0.277 20 30 ACEDRN C/C=C(/C)C(=O)NC1CN(CC#N)C1 1753373623 1170976703 /nfs/dbraw/zinc/97/67/03/1170976703.db2.gz AZUFXYFESRBMLE-BAQGIRSFSA-N 0 0 193.250 0.277 20 30 ACEDRN C=CCCC(=O)NC1CN(CC)C1 1753372130 1170976708 /nfs/dbraw/zinc/97/67/08/1170976708.db2.gz GLQVPINMIANGSP-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN CCC(=O)N[C@H](C)CCNCC#N 1753939027 1170976856 /nfs/dbraw/zinc/97/68/56/1170976856.db2.gz ZHDWPHKJVNIJBC-MRVPVSSYSA-N 0 0 183.255 0.404 20 30 ACEDRN C/C=C(/C)C(=O)NC[C@H](C)NCC#N 1752867761 1170977148 /nfs/dbraw/zinc/97/71/48/1170977148.db2.gz IQOXMARZKNJCLU-OTOXVQDCSA-N 0 0 195.266 0.570 20 30 ACEDRN CCC(=O)N(C)CCN(C)CC#N 1753845110 1170977225 /nfs/dbraw/zinc/97/72/25/1170977225.db2.gz HHYVKYAZCJACHW-UHFFFAOYSA-N 0 0 183.255 0.310 20 30 ACEDRN C/C=C(\C)C(=O)NC[C@H](C)NCC#N 1752867762 1170977247 /nfs/dbraw/zinc/97/72/47/1170977247.db2.gz IQOXMARZKNJCLU-SGDMMICCSA-N 0 0 195.266 0.570 20 30 ACEDRN C[C@@H](CN(C)CC#N)NC(=O)C1CC1 1754298485 1170977728 /nfs/dbraw/zinc/97/77/28/1170977728.db2.gz HGWMTXXPOZSWGZ-QMMMGPOBSA-N 0 0 195.266 0.356 20 30 ACEDRN C[C@H](CN(C)CC#N)NC(=O)C1CC1 1754298484 1170977863 /nfs/dbraw/zinc/97/78/63/1170977863.db2.gz HGWMTXXPOZSWGZ-MRVPVSSYSA-N 0 0 195.266 0.356 20 30 ACEDRN CCC(=O)N[C@@H](C)CNCC#N 1754256450 1170977878 /nfs/dbraw/zinc/97/78/78/1170977878.db2.gz BQJIORQJKLJBSD-ZETCQYMHSA-N 0 0 169.228 0.014 20 30 ACEDRN CCC(=O)N(C)CCCNCC#N 1754350133 1170977939 /nfs/dbraw/zinc/97/79/39/1170977939.db2.gz RGFXTYKKNAUXKJ-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CCC(=O)N[C@]1(C)CCN(CC#N)C1 1754665977 1170978003 /nfs/dbraw/zinc/97/80/03/1170978003.db2.gz VUOAWAVXASPETD-SNVBAGLBSA-N 0 0 195.266 0.501 20 30 ACEDRN CCCC(=O)N(C)C[C@@H](C)NCC#N 1755574695 1170978209 /nfs/dbraw/zinc/97/82/09/1170978209.db2.gz PNRSALJJVLGMER-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CCCC(=O)N(C)C[C@H](C)NCC#N 1755574696 1170978256 /nfs/dbraw/zinc/97/82/56/1170978256.db2.gz PNRSALJJVLGMER-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CC(C)C(=O)N(C)CCCNCC#N 1754358436 1170978371 /nfs/dbraw/zinc/97/83/71/1170978371.db2.gz FFQWIYCLDWQPIA-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CCCC(=O)N(C)CCCNCC#N 1754354383 1170978946 /nfs/dbraw/zinc/97/89/46/1170978946.db2.gz FPFOVXWFMCKFHC-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CCCCC(=O)N[C@@H](C)CNCC#N 1754262616 1170979106 /nfs/dbraw/zinc/97/91/06/1170979106.db2.gz HDEPMYLYCXTUHZ-VIFPVBQESA-N 0 0 197.282 0.794 20 30 ACEDRN CCC(=O)N[C@@]1(C)CCN(CC#N)C1 1754665976 1170979353 /nfs/dbraw/zinc/97/93/53/1170979353.db2.gz VUOAWAVXASPETD-JTQLQIEISA-N 0 0 195.266 0.501 20 30 ACEDRN N#C[C@H]1CCC[N@@H+](CCC(=O)[O-])C1 694567777 976699056 /nfs/dbraw/zinc/69/90/56/976699056.db2.gz SLRQHAVOTOYIKQ-MRVPVSSYSA-N 0 0 182.223 0.697 20 30 ACEDRN N#C[C@@H]1CCC[N@@H+](CCC(=O)[O-])C1 694567778 976699127 /nfs/dbraw/zinc/69/91/27/976699127.db2.gz SLRQHAVOTOYIKQ-QMMMGPOBSA-N 0 0 182.223 0.697 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[NH+]1CCC(C#N)CC1 694602453 976702151 /nfs/dbraw/zinc/70/21/51/976702151.db2.gz OLFIWXMSTLCFOE-VIFPVBQESA-N 0 0 194.234 0.861 20 30 ACEDRN C=C[C@H](C(=O)[O-])[NH+]1CCC(C#N)CC1 694602452 976702227 /nfs/dbraw/zinc/70/22/27/976702227.db2.gz OLFIWXMSTLCFOE-SECBINFHSA-N 0 0 194.234 0.861 20 30 ACEDRN COCC#CC[NH2+]C(C)(C)C(=O)[O-] 694709375 976712941 /nfs/dbraw/zinc/71/29/41/976712941.db2.gz SEEDZSQKQGMVEF-UHFFFAOYSA-N 0 0 185.223 0.089 20 30 ACEDRN CC[N@H+](CC#CCOC)CC(=O)[O-] 694708779 976713321 /nfs/dbraw/zinc/71/33/21/976713321.db2.gz COJVPWUQMQZZAU-UHFFFAOYSA-N 0 0 185.223 0.043 20 30 ACEDRN CC[C@@](C)([NH2+]CC#CCOC)C(=O)[O-] 694739012 976715777 /nfs/dbraw/zinc/71/57/77/976715777.db2.gz BFGVFJZYTPNUDY-SNVBAGLBSA-N 0 0 199.250 0.479 20 30 ACEDRN CC[N@@H+](CC#CCOC)CCC(=O)[O-] 694739564 976715936 /nfs/dbraw/zinc/71/59/36/976715936.db2.gz PXJYLVJZHDDWHS-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN CC[C@](C)([NH2+]CC#CCOC)C(=O)[O-] 694739010 976715956 /nfs/dbraw/zinc/71/59/56/976715956.db2.gz BFGVFJZYTPNUDY-JTQLQIEISA-N 0 0 199.250 0.479 20 30 ACEDRN COCC#CC[NH2+][C@H](C(=O)[O-])C(C)C 694739201 976716245 /nfs/dbraw/zinc/71/62/45/976716245.db2.gz LKDJNBIRKOPYGV-VIFPVBQESA-N 0 0 199.250 0.335 20 30 ACEDRN C[C@H](CCC#N)[N@H+](C)CC(=O)[O-] 695694492 976801530 /nfs/dbraw/zinc/80/15/30/976801530.db2.gz CIJSVTFWIWPTFJ-SSDOTTSWSA-N 0 0 170.212 0.695 20 30 ACEDRN C[C@@H](CCC#N)[N@H+](C)CC(=O)[O-] 695694493 976801581 /nfs/dbraw/zinc/80/15/81/976801581.db2.gz CIJSVTFWIWPTFJ-ZETCQYMHSA-N 0 0 170.212 0.695 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1COC[C@H]1C)C(=O)[O-] 699568898 976923333 /nfs/dbraw/zinc/92/33/33/976923333.db2.gz UTUDHFYFSNTJMN-GJMOJQLCSA-N 0 0 185.223 0.250 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1COC[C@H]1C)C(=O)[O-] 699568894 976923814 /nfs/dbraw/zinc/92/38/14/976923814.db2.gz UTUDHFYFSNTJMN-CSMHCCOUSA-N 0 0 185.223 0.250 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1COC[C@@H]1C)C(=O)[O-] 699568892 976924177 /nfs/dbraw/zinc/92/41/77/976924177.db2.gz UTUDHFYFSNTJMN-BIIVOSGPSA-N 0 0 185.223 0.250 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1COC[C@@H]1C)C(=O)[O-] 699568896 976924211 /nfs/dbraw/zinc/92/42/11/976924211.db2.gz UTUDHFYFSNTJMN-FXQIFTODSA-N 0 0 185.223 0.250 20 30 ACEDRN C#CC[N@H+]1C[C@@H]2CCC[C@]2(C(=O)[O-])C1 701504879 977019102 /nfs/dbraw/zinc/01/91/02/977019102.db2.gz AXJNHYJLGHSNHY-ONGXEEELSA-N 0 0 193.246 0.806 20 30 ACEDRN C=C[C@H]([NH2+]CC[C@H](C)F)C(=O)[O-] 702544575 977088337 /nfs/dbraw/zinc/08/83/37/977088337.db2.gz LRRPHOBGSYULPN-BQBZGAKWSA-N 0 0 175.203 0.963 20 30 ACEDRN C=C[C@@H]([NH2+]CC[C@@H](C)F)C(=O)[O-] 702544580 977088793 /nfs/dbraw/zinc/08/87/93/977088793.db2.gz LRRPHOBGSYULPN-RNFRBKRXSA-N 0 0 175.203 0.963 20 30 ACEDRN C=C[C@H]([NH2+]CC[C@@H](C)F)C(=O)[O-] 702544581 977089272 /nfs/dbraw/zinc/08/92/72/977089272.db2.gz LRRPHOBGSYULPN-RQJHMYQMSA-N 0 0 175.203 0.963 20 30 ACEDRN C=C[C@@H]([NH2+]CC[C@H](C)F)C(=O)[O-] 702544578 977089825 /nfs/dbraw/zinc/08/98/25/977089825.db2.gz LRRPHOBGSYULPN-NKWVEPMBSA-N 0 0 175.203 0.963 20 30 ACEDRN C=C[C@H]([NH2+][C@@H](C)CF)C(=O)[O-] 702636524 977098088 /nfs/dbraw/zinc/09/80/88/977098088.db2.gz NTFSCHZXQVMRTN-WDSKDSINSA-N 0 0 161.176 0.573 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H](C)CF)C(=O)[O-] 702636520 977098705 /nfs/dbraw/zinc/09/87/05/977098705.db2.gz NTFSCHZXQVMRTN-NTSWFWBYSA-N 0 0 161.176 0.573 20 30 ACEDRN C#CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] 702727246 977108312 /nfs/dbraw/zinc/10/83/12/977108312.db2.gz LXPNXGBQQQGZKB-WPRPVWTQSA-N 0 0 197.234 0.184 20 30 ACEDRN C#CC[N@H+]1C[C@H](OC)C[C@@]1(C)C(=O)[O-] 702727244 977108504 /nfs/dbraw/zinc/10/85/04/977108504.db2.gz LXPNXGBQQQGZKB-SCZZXKLOSA-N 0 0 197.234 0.184 20 30 ACEDRN C#CC[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] 702727245 977108761 /nfs/dbraw/zinc/10/87/61/977108761.db2.gz LXPNXGBQQQGZKB-WCBMZHEXSA-N 0 0 197.234 0.184 20 30 ACEDRN C#CC[N@H+]1C[C@H](OC)C[C@]1(C)C(=O)[O-] 702727243 977108815 /nfs/dbraw/zinc/10/88/15/977108815.db2.gz LXPNXGBQQQGZKB-PSASIEDQSA-N 0 0 197.234 0.184 20 30 ACEDRN C#CCC[N@H+]1CC[C@@](OC)(C(=O)[O-])C1 703762820 977193092 /nfs/dbraw/zinc/19/30/92/977193092.db2.gz VMZXIGYDQIQSPD-JTQLQIEISA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCC[N@H+]1CC[C@](OC)(C(=O)[O-])C1 703762821 977193376 /nfs/dbraw/zinc/19/33/76/977193376.db2.gz VMZXIGYDQIQSPD-SNVBAGLBSA-N 0 0 197.234 0.185 20 30 ACEDRN C=CCC[N@H+]1CC[C@](OC)(C(=O)[O-])C1 703768863 977194469 /nfs/dbraw/zinc/19/44/69/977194469.db2.gz IGOAUURYIJPUBY-SNVBAGLBSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCC[N@H+]1CC[C@@](OC)(C(=O)[O-])C1 703768858 977195003 /nfs/dbraw/zinc/19/50/03/977195003.db2.gz IGOAUURYIJPUBY-JTQLQIEISA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCCC[N@H+]1CC[C@@](O)(C(=O)[O-])C1 706465466 977330863 /nfs/dbraw/zinc/33/08/63/977330863.db2.gz XTRMVHSVFPPTFF-JTQLQIEISA-N 0 0 199.250 0.474 20 30 ACEDRN C=C(CC)C[N@@H+]1CC[C@@](O)(C(=O)[O-])C1 706465476 977331189 /nfs/dbraw/zinc/33/11/89/977331189.db2.gz YEMCHJACVZQLCR-JTQLQIEISA-N 0 0 199.250 0.474 20 30 ACEDRN C=CCCC[N@H+]1CC[C@](O)(C(=O)[O-])C1 706465467 977331532 /nfs/dbraw/zinc/33/15/32/977331532.db2.gz XTRMVHSVFPPTFF-SNVBAGLBSA-N 0 0 199.250 0.474 20 30 ACEDRN C=C(CC)C[N@@H+]1CC[C@](O)(C(=O)[O-])C1 706465477 977331564 /nfs/dbraw/zinc/33/15/64/977331564.db2.gz YEMCHJACVZQLCR-SNVBAGLBSA-N 0 0 199.250 0.474 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1C[C@H](OC)C1)C(=O)[O-] 706548082 977353159 /nfs/dbraw/zinc/35/31/59/977353159.db2.gz VDGPALGAUAXLHK-FXQIFTODSA-N 0 0 185.223 0.393 20 30 ACEDRN C=C[C@@H]([NH2+][C@H]1C[C@H](OC)C1)C(=O)[O-] 706548081 977353228 /nfs/dbraw/zinc/35/32/28/977353228.db2.gz VDGPALGAUAXLHK-BWZBUEFSSA-N 0 0 185.223 0.393 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H]2C[C@H]21 706994453 977371683 /nfs/dbraw/zinc/37/16/83/977371683.db2.gz XEEFIFQQKINWJZ-XLPZGREQSA-N 0 0 167.208 0.720 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]2C[C@@H]21 706994451 977371889 /nfs/dbraw/zinc/37/18/89/977371889.db2.gz XEEFIFQQKINWJZ-PRJMDXOYSA-N 0 0 167.208 0.720 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H]1C[C@@H](OC)C1)C(=O)[O-] 708567495 977436646 /nfs/dbraw/zinc/43/66/46/977436646.db2.gz OTZNIZJPABKDCS-HRDYMLBCSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1C[C@@H](OC)C1)C(=O)[O-] 708567499 977437146 /nfs/dbraw/zinc/43/71/46/977437146.db2.gz OTZNIZJPABKDCS-YIZRAAEISA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCC[C@H]1O 708762517 977441904 /nfs/dbraw/zinc/44/19/04/977441904.db2.gz GHNFXTPBXOVHBS-IWSPIJDZSA-N 0 0 199.250 0.471 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCC[C@H]1O 708821326 977444996 /nfs/dbraw/zinc/44/49/96/977444996.db2.gz GHNFXTPBXOVHBS-DJLDLDEBSA-N 0 0 199.250 0.471 20 30 ACEDRN C#C[C@@H]1CCC[N@@H+](CCC(=O)[O-])C1 709554723 977460317 /nfs/dbraw/zinc/46/03/17/977460317.db2.gz KOSYAGPOMJOVIQ-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN C#C[C@H]1CCC[N@@H+](CCC(=O)[O-])C1 709554727 977460826 /nfs/dbraw/zinc/46/08/26/977460826.db2.gz KOSYAGPOMJOVIQ-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN C=C[C@@H]([NH2+]CCOC1CCC1)C(=O)[O-] 709845079 977471854 /nfs/dbraw/zinc/47/18/54/977471854.db2.gz ZONVAPWENZMIJT-SECBINFHSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]CCOC1CCC1)C(=O)[O-] 709845080 977471967 /nfs/dbraw/zinc/47/19/67/977471967.db2.gz ZONVAPWENZMIJT-VIFPVBQESA-N 0 0 199.250 0.784 20 30 ACEDRN C[C@H]1C[N@H+](CCC#N)C[C@]1(C)C(=O)[O-] 710246766 977497256 /nfs/dbraw/zinc/49/72/56/977497256.db2.gz NSGUCLUXDIAKEC-WPRPVWTQSA-N 0 0 196.250 0.943 20 30 ACEDRN C#CC[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[C@@H]12 711651052 977562817 /nfs/dbraw/zinc/56/28/17/977562817.db2.gz QNVJTRMYWYRIFB-KOLCDFICSA-N 0 0 193.246 0.949 20 30 ACEDRN N#CCC[NH2+][C@H]1C[C@@H]2C[C@]2(C(=O)[O-])C1 712995160 977627042 /nfs/dbraw/zinc/62/70/42/977627042.db2.gz MWGFFYUCGBAHCT-WEDXCCLWSA-N 0 0 194.234 0.743 20 30 ACEDRN N#CCC[NH2+]C[C@H]1C[C@H]1C(=O)[O-] 715243814 977703383 /nfs/dbraw/zinc/70/33/83/977703383.db2.gz FIXYTZXSMCRHDB-RNFRBKRXSA-N 0 0 168.196 0.210 20 30 ACEDRN C=CCC1(O)CC[NH+](CC(=O)[O-])CC1 717246976 977885279 /nfs/dbraw/zinc/88/52/79/977885279.db2.gz QMIAZHDWDFUWIO-UHFFFAOYSA-N 0 0 199.250 0.474 20 30 ACEDRN C=C[C@H](CO)[NH2+]CCCCC(=O)[O-] 717504777 977902477 /nfs/dbraw/zinc/90/24/77/977902477.db2.gz JVMLRUBCBBLDBV-MRVPVSSYSA-N 0 0 187.239 0.378 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C)[C@H](CC(=O)[O-])C1 722609058 978149140 /nfs/dbraw/zinc/14/91/40/978149140.db2.gz IXUFPVJQSBXPFG-RKDXNWHRSA-N 0 0 181.235 0.662 20 30 ACEDRN C[C@@H](CCC#N)C[NH+]1CC(C(=O)[O-])C1 1592470726 978224000 /nfs/dbraw/zinc/22/40/00/978224000.db2.gz LENORFDHBFXCCP-QMMMGPOBSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@H](CCC#N)C[NH+]1CC(C(=O)[O-])C1 1592470725 978224266 /nfs/dbraw/zinc/22/42/66/978224266.db2.gz LENORFDHBFXCCP-MRVPVSSYSA-N 0 0 196.250 0.943 20 30 ACEDRN CC(CCC(=O)[O-])=[NH+]n1cnnc1 1592470857 978225750 /nfs/dbraw/zinc/22/57/50/978225750.db2.gz QOQGCMMXYKSZOJ-UHFFFAOYSA-N 0 0 182.183 0.367 20 30 ACEDRN C[C@H](CCC#N)C[N@H+](C)CC(=O)[O-] 1592470942 978226779 /nfs/dbraw/zinc/22/67/79/978226779.db2.gz OCVRWJLMNWUEDF-MRVPVSSYSA-N 0 0 184.239 0.943 20 30 ACEDRN C[C@@H](CCC#N)C[N@H+](C)CC(=O)[O-] 1592470943 978227091 /nfs/dbraw/zinc/22/70/91/978227091.db2.gz OCVRWJLMNWUEDF-QMMMGPOBSA-N 0 0 184.239 0.943 20 30 ACEDRN C[C@](CCF)([NH2+]CCC#N)C(=O)[O-] 1592506968 978322259 /nfs/dbraw/zinc/32/22/59/978322259.db2.gz PSDQEAKSBPYZLW-MRVPVSSYSA-N 0 0 188.202 0.693 20 30 ACEDRN C[C@@](CCF)([NH2+]CCC#N)C(=O)[O-] 1592506969 978322540 /nfs/dbraw/zinc/32/25/40/978322540.db2.gz PSDQEAKSBPYZLW-QMMMGPOBSA-N 0 0 188.202 0.693 20 30 ACEDRN C#CCC[N@H+]1CCC[C@@H]2C[C@@]21C(=O)[O-] 885183952 980211108 /nfs/dbraw/zinc/21/11/08/980211108.db2.gz ZGPHELVGMSOAAH-KOLCDFICSA-N 0 0 193.246 0.949 20 30 ACEDRN C#C[C@H]1CCCC[N@H+]1CC(=O)[O-] 885288035 980211199 /nfs/dbraw/zinc/21/11/99/980211199.db2.gz LVGKOLIOJDXXOW-QMMMGPOBSA-N 0 0 167.208 0.559 20 30 ACEDRN C#C[C@@H]1CCCC[N@H+]1CC(=O)[O-] 885288034 980211295 /nfs/dbraw/zinc/21/12/95/980211295.db2.gz LVGKOLIOJDXXOW-MRVPVSSYSA-N 0 0 167.208 0.559 20 30 ACEDRN C#CC[N@H+]1C2CCC1(C(=O)[O-])CC2 885368053 980211321 /nfs/dbraw/zinc/21/13/21/980211321.db2.gz GUMWKXZRUJDSCI-UHFFFAOYSA-N 0 0 179.219 0.701 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@@H]2C[C@@]21C(=O)[O-] 885183922 980211522 /nfs/dbraw/zinc/21/15/22/980211522.db2.gz LMDSTOJWEJDEMM-KOLCDFICSA-N 0 0 193.246 0.949 20 30 ACEDRN C=CCC[N@@H+](C)CCC(=O)[O-] 70593065 571673466 /nfs/dbraw/zinc/67/34/66/571673466.db2.gz YVAGVHJTOYRBGJ-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=CCC[N@@H+]1CCO[C@H](C(=O)[O-])C1 70593095 571673678 /nfs/dbraw/zinc/67/36/78/571673678.db2.gz ZCHSJZNABOWZAR-QMMMGPOBSA-N 0 0 185.223 0.348 20 30 ACEDRN C=CCCC(=O)CS(C)(=O)=O 70593539 571674806 /nfs/dbraw/zinc/67/48/06/571674806.db2.gz PUSWGLIDBYAJNO-UHFFFAOYSA-N 0 0 176.237 0.566 20 30 ACEDRN C=CCC[N@H+]1CC[C@@H](C(=O)[O-])C1 70593146 571674956 /nfs/dbraw/zinc/67/49/56/571674956.db2.gz DXMQTQDDAJTCES-MRVPVSSYSA-N 0 0 169.224 0.969 20 30 ACEDRN C=CCCN1CC[NH+](CC(=O)[O-])CC1 70593023 571675352 /nfs/dbraw/zinc/67/53/52/571675352.db2.gz JBLHJYRJNQAWOX-UHFFFAOYSA-N 0 0 198.266 0.265 20 30 ACEDRN C=CCC[N@@H+]1CCO[C@@H](C(=O)[O-])C1 70593096 571675379 /nfs/dbraw/zinc/67/53/79/571675379.db2.gz ZCHSJZNABOWZAR-MRVPVSSYSA-N 0 0 185.223 0.348 20 30 ACEDRN C=CCC[N@H+]1CC[C@H](C(=O)[O-])C1 70593145 571675696 /nfs/dbraw/zinc/67/56/96/571675696.db2.gz DXMQTQDDAJTCES-QMMMGPOBSA-N 0 0 169.224 0.969 20 30 ACEDRN COC(=O)C/N=C/c1ccccc1O 8486197 571680443 /nfs/dbraw/zinc/68/04/43/571680443.db2.gz AQICTWOBOARUKD-IZZDOVSWSA-N 0 0 193.202 0.984 20 30 ACEDRN C#CCN(CC)C(=O)COCC 108911563 571689473 /nfs/dbraw/zinc/68/94/73/571689473.db2.gz YBUVLOUKPIIGSY-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CCN(CC)C(=O)C1=COCCO1 108911614 571689798 /nfs/dbraw/zinc/68/97/98/571689798.db2.gz SXBWBTLUJINIAT-UHFFFAOYSA-N 0 0 195.218 0.356 20 30 ACEDRN C#CCN(CC)C(=O)COC 108911514 571689954 /nfs/dbraw/zinc/68/99/54/571689954.db2.gz RAEWDCTZRGWYSA-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN C#CCN(CC)C(=O)c1cnccn1 108911386 571690257 /nfs/dbraw/zinc/69/02/57/571690257.db2.gz AJCFVBYQWPGHTJ-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN Cc1nnc(CN(CC#N)C2CC2)o1 687716150 571691081 /nfs/dbraw/zinc/69/10/81/571691081.db2.gz NLPWVYPXULQETQ-UHFFFAOYSA-N 0 0 192.222 0.866 20 30 ACEDRN C#CCN(CC)C(=O)c1cnns1 108912451 571693099 /nfs/dbraw/zinc/69/30/99/571693099.db2.gz FBSRUJZRJAYIQE-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN C#CCN(CC)C(=O)c1cc[nH]n1 108912410 571693222 /nfs/dbraw/zinc/69/32/22/571693222.db2.gz BGGZOXDJQBOMDP-UHFFFAOYSA-N 0 0 177.207 0.505 20 30 ACEDRN C#CCN(CC)C(=O)c1csnn1 108912002 571693626 /nfs/dbraw/zinc/69/36/26/571693626.db2.gz NHCZQBZNBVVDHR-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN C#CCN(CC)C(=O)Cn1cccn1 108912441 571694019 /nfs/dbraw/zinc/69/40/19/571694019.db2.gz UGHNXTHSTFFHLM-UHFFFAOYSA-N 0 0 191.234 0.365 20 30 ACEDRN C#CCN(CC)C(=O)CCCOC 108912395 571694026 /nfs/dbraw/zinc/69/40/26/571694026.db2.gz AIXAFXJSISRTCY-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCN(CC)C(=O)N1CCOCC1 108916715 571699618 /nfs/dbraw/zinc/69/96/18/571699618.db2.gz LSYPNKQNPJALFN-UHFFFAOYSA-N 0 0 196.250 0.394 20 30 ACEDRN N#Cc1cccc(SCC(N)=O)n1 219835726 571706845 /nfs/dbraw/zinc/70/68/45/571706845.db2.gz KYNICLONRXQXEQ-UHFFFAOYSA-N 0 0 193.231 0.531 20 30 ACEDRN CN1CC[NH+]([C@H]2CC[C@@H](C#N)C2)CC1 113217542 571716220 /nfs/dbraw/zinc/71/62/20/571716220.db2.gz PAOZFQYNDSKYCA-MNOVXSKESA-N 0 0 193.294 0.926 20 30 ACEDRN CC#CC(=O)N[C@H](CO)CC(C)(C)C 393390362 571716250 /nfs/dbraw/zinc/71/62/50/571716250.db2.gz CPEPOIMONBQLSM-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CN1CC[NH+]([C@@H]2CC[C@@H](C#N)C2)CC1 113217540 571716345 /nfs/dbraw/zinc/71/63/45/571716345.db2.gz PAOZFQYNDSKYCA-GHMZBOCLSA-N 0 0 193.294 0.926 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)CC(C)(C)C 393390357 571717083 /nfs/dbraw/zinc/71/70/83/571717083.db2.gz CPEPOIMONBQLSM-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CN1CC[NH+]([C@H]2CC[C@H](C#N)C2)CC1 113217538 571718631 /nfs/dbraw/zinc/71/86/31/571718631.db2.gz PAOZFQYNDSKYCA-QWRGUYRKSA-N 0 0 193.294 0.926 20 30 ACEDRN CN1CC[NH+]([C@@H]2CC[C@H](C#N)C2)CC1 113217537 571719432 /nfs/dbraw/zinc/71/94/32/571719432.db2.gz PAOZFQYNDSKYCA-WDEREUQCSA-N 0 0 193.294 0.926 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NCCOC 388670713 571722079 /nfs/dbraw/zinc/72/20/79/571722079.db2.gz XYJDSOXHWWYRNJ-QMMMGPOBSA-N 0 0 184.239 0.296 20 30 ACEDRN C#CCN[C@@](CC)(COC)C(=O)OC 70657099 571725760 /nfs/dbraw/zinc/72/57/60/571725760.db2.gz KUSWZFMJBIMDPJ-JTQLQIEISA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCN[C@](CC)(COC)C(=O)OC 70657098 571726400 /nfs/dbraw/zinc/72/64/00/571726400.db2.gz KUSWZFMJBIMDPJ-SNVBAGLBSA-N 0 0 199.250 0.177 20 30 ACEDRN COCCC(=O)N1CCC[C@@H](C#N)C1 70663191 571727085 /nfs/dbraw/zinc/72/70/85/571727085.db2.gz BZLHUFBZNRGEBN-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CCOCC(=O)N1CCC[C@@H](C#N)C1 70663185 571728056 /nfs/dbraw/zinc/72/80/56/571728056.db2.gz YDOATRYUFXYPTP-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN COCCC(=O)N1CCC[C@H](C#N)C1 70663190 571727815 /nfs/dbraw/zinc/72/78/15/571727815.db2.gz BZLHUFBZNRGEBN-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CCOC(=O)CN1CCC[C@H](C#N)C1 70663288 571727881 /nfs/dbraw/zinc/72/78/81/571727881.db2.gz RJAAFLLHAFYZNJ-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CCOC(=O)CN1CCC[C@@H](C#N)C1 70663289 571728120 /nfs/dbraw/zinc/72/81/20/571728120.db2.gz RJAAFLLHAFYZNJ-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CC#CC(=O)NCCCC(C)(C)CO 393404542 571728642 /nfs/dbraw/zinc/72/86/42/571728642.db2.gz LHLWNXNUEJNMOM-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN Cc1ccnn1CC(=O)NCCC#N 70688383 571730553 /nfs/dbraw/zinc/73/05/53/571730553.db2.gz FEVJPSDBSUFSOU-UHFFFAOYSA-N 0 0 192.222 0.221 20 30 ACEDRN C=CCNC(=O)Cn1nccc1C 70688345 571730574 /nfs/dbraw/zinc/73/05/74/571730574.db2.gz MQPZQOUQBSQYAO-UHFFFAOYSA-N 0 0 179.223 0.494 20 30 ACEDRN COCCN(CCC#N)C(=O)OC 70845703 571733672 /nfs/dbraw/zinc/73/36/72/571733672.db2.gz OKOUUMCBUABPRX-UHFFFAOYSA-N 0 0 186.211 0.615 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H]1CCN1C 712268773 571735364 /nfs/dbraw/zinc/73/53/64/571735364.db2.gz YAIGTRRBLFTELA-IUCAKERBSA-N 0 0 195.266 0.356 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H]1CCN1C 712268771 571735423 /nfs/dbraw/zinc/73/54/23/571735423.db2.gz YAIGTRRBLFTELA-DTWKUNHWSA-N 0 0 195.266 0.356 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H]1CCN1C 712268767 571735649 /nfs/dbraw/zinc/73/56/49/571735649.db2.gz YAIGTRRBLFTELA-BDAKNGLRSA-N 0 0 195.266 0.356 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H]1CCN1C 712268775 571736622 /nfs/dbraw/zinc/73/66/22/571736622.db2.gz YAIGTRRBLFTELA-RKDXNWHRSA-N 0 0 195.266 0.356 20 30 ACEDRN C=CC[NH+](CC=C)C[C@@](C)(O)C(=O)[O-] 70714634 571744199 /nfs/dbraw/zinc/74/41/99/571744199.db2.gz OTLOKLGVCVEWGR-SNVBAGLBSA-N 0 0 199.250 0.496 20 30 ACEDRN CC(C)CS(=O)(=O)NCCC#N 70712189 571744694 /nfs/dbraw/zinc/74/46/94/571744694.db2.gz PYKDHIGYCKNQAB-UHFFFAOYSA-N 0 0 190.268 0.475 20 30 ACEDRN C=CC[NH+](CC=C)C[C@](C)(O)C(=O)[O-] 70714635 571744834 /nfs/dbraw/zinc/74/48/34/571744834.db2.gz OTLOKLGVCVEWGR-JTQLQIEISA-N 0 0 199.250 0.496 20 30 ACEDRN CCC(=NNCCO)c1cn[nH]c1 393420410 571747124 /nfs/dbraw/zinc/74/71/24/571747124.db2.gz AIMXDTCMJSNZBL-UHFFFAOYSA-N 0 0 182.227 0.106 20 30 ACEDRN C=CCNC(=S)NCc1cc[nH]n1 13754563 571749477 /nfs/dbraw/zinc/74/94/77/571749477.db2.gz DSFZHWOZBYYZPX-UHFFFAOYSA-N 0 0 196.279 0.560 20 30 ACEDRN N#C[C@@H](C(=O)NC1CC1)C(=O)C1CC1 13887198 571750709 /nfs/dbraw/zinc/75/07/09/571750709.db2.gz LUCVZEPCGGHKOM-MRVPVSSYSA-N 0 0 192.218 0.384 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)Cc1ncc[nH]1 70819168 571759121 /nfs/dbraw/zinc/75/91/21/571759121.db2.gz IWJUHWMVHLGBAD-ZETCQYMHSA-N 0 0 192.222 0.528 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)Cc1ncc[nH]1 70819169 571761047 /nfs/dbraw/zinc/76/10/47/571761047.db2.gz IWJUHWMVHLGBAD-SSDOTTSWSA-N 0 0 192.222 0.528 20 30 ACEDRN C=CC[NH2+][C@]1(C(=O)[O-])CCOC1 70993054 571762171 /nfs/dbraw/zinc/76/21/71/571762171.db2.gz COCOYBGXISXGCH-MRVPVSSYSA-N 0 0 171.196 0.006 20 30 ACEDRN C=CC[NH2+][C@@]1(C(=O)[O-])CCOC1 70993056 571763493 /nfs/dbraw/zinc/76/34/93/571763493.db2.gz COCOYBGXISXGCH-QMMMGPOBSA-N 0 0 171.196 0.006 20 30 ACEDRN COC(=O)[C@@H](N)CC#CC(C)(C)C 300719696 571771170 /nfs/dbraw/zinc/77/11/70/571771170.db2.gz BAHKADYGBQEGGO-QMMMGPOBSA-N 0 0 183.251 0.926 20 30 ACEDRN COC(=O)[C@H](N)CC#CC(C)(C)C 300719695 571774704 /nfs/dbraw/zinc/77/47/04/571774704.db2.gz BAHKADYGBQEGGO-MRVPVSSYSA-N 0 0 183.251 0.926 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H]1CCCO1 233890606 571778118 /nfs/dbraw/zinc/77/81/18/571778118.db2.gz TYKAUIUVAMUBRZ-DTWKUNHWSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnns1 233886745 571778835 /nfs/dbraw/zinc/77/88/35/571778835.db2.gz LIIPVVZQLWYDHS-LURJTMIESA-N 0 0 195.247 0.680 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnn(C)c1 233886666 571781745 /nfs/dbraw/zinc/78/17/45/571781745.db2.gz LCUPPRMOENIYEH-VIFPVBQESA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1ccn[nH]1 233898107 571783344 /nfs/dbraw/zinc/78/33/44/571783344.db2.gz YTJBJPBSGZWIMN-ZETCQYMHSA-N 0 0 177.207 0.551 20 30 ACEDRN CCc1occc1C(=O)NO 234157976 571784318 /nfs/dbraw/zinc/78/43/18/571784318.db2.gz YLSQOOVFQFNUPZ-UHFFFAOYSA-N 0 0 155.153 0.961 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H]1CCOC1 233895600 571784433 /nfs/dbraw/zinc/78/44/33/571784433.db2.gz KFKXNPHIFGMFDH-IUCAKERBSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@@H]1CCOC1 233894693 571784524 /nfs/dbraw/zinc/78/45/24/571784524.db2.gz KFKXNPHIFGMFDH-DTWKUNHWSA-N 0 0 196.250 0.486 20 30 ACEDRN C=C[C@H]([NH2+][C@@]1(C)CCO[C@@H]1C)C(=O)[O-] 301012037 571784622 /nfs/dbraw/zinc/78/46/22/571784622.db2.gz GLFGQCRIJDYOBO-WEDXCCLWSA-N 0 0 199.250 0.783 20 30 ACEDRN C#C[C@@H](CC)NS(=O)(=O)CC 233894358 571784701 /nfs/dbraw/zinc/78/47/01/571784701.db2.gz PCKFPUJIOMIGFN-ZETCQYMHSA-N 0 0 175.253 0.338 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 301014108 571784857 /nfs/dbraw/zinc/78/48/57/571784857.db2.gz HIOYKEOJPANJHY-RNFRBKRXSA-N 0 0 171.196 0.004 20 30 ACEDRN C=C[C@H]([NH2+][C@@]1(C)CCO[C@H]1C)C(=O)[O-] 301012035 571785170 /nfs/dbraw/zinc/78/51/70/571785170.db2.gz GLFGQCRIJDYOBO-NRPADANISA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CCCOC1)C(=O)[O-] 301014114 571785391 /nfs/dbraw/zinc/78/53/91/571785391.db2.gz HIUQAOPSVVTQFR-IUCAKERBSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H](N[C@H](CC)CO)C(=O)OC 301011541 571785446 /nfs/dbraw/zinc/78/54/46/571785446.db2.gz GHODWZKZHPTOSR-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H]1CCCOC1)C(=O)[O-] 301014113 571786124 /nfs/dbraw/zinc/78/61/24/571786124.db2.gz HIUQAOPSVVTQFR-DTWKUNHWSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H]1CCCOC1)C(=O)[O-] 301014115 571786416 /nfs/dbraw/zinc/78/64/16/571786416.db2.gz HIUQAOPSVVTQFR-RKDXNWHRSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H](N[C@@H](CC)CO)C(=O)OC 301011542 571786811 /nfs/dbraw/zinc/78/68/11/571786811.db2.gz GHODWZKZHPTOSR-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 301014109 571786892 /nfs/dbraw/zinc/78/68/92/571786892.db2.gz HIOYKEOJPANJHY-RQJHMYQMSA-N 0 0 171.196 0.004 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CCCOC1)C(=O)[O-] 301014112 571786905 /nfs/dbraw/zinc/78/69/05/571786905.db2.gz HIUQAOPSVVTQFR-BDAKNGLRSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@H]([NH2+][C@]1(C)CCO[C@H]1C)C(=O)[O-] 301012036 571787157 /nfs/dbraw/zinc/78/71/57/571787157.db2.gz GLFGQCRIJDYOBO-OYNCUSHFSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H](N[C@@H](CC)CO)C(=O)OC 301011544 571787210 /nfs/dbraw/zinc/78/72/10/571787210.db2.gz GHODWZKZHPTOSR-YUMQZZPRSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H]([C@@H](C)O)C1 301014393 571788222 /nfs/dbraw/zinc/78/82/22/571788222.db2.gz HPIURFADXLQRQD-HRDYMLBCSA-N 0 0 199.250 0.328 20 30 ACEDRN C#CCCN1CCO[C@@H](COC)C1 687801343 571789049 /nfs/dbraw/zinc/78/90/49/571789049.db2.gz QNOZLJAWFUIMPJ-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]([C@H](C)O)C1 301014392 571789656 /nfs/dbraw/zinc/78/96/56/571789656.db2.gz HPIURFADXLQRQD-DJLDLDEBSA-N 0 0 199.250 0.328 20 30 ACEDRN C#CCCN1CCO[C@H](COC)C1 687801342 571789861 /nfs/dbraw/zinc/78/98/61/571789861.db2.gz QNOZLJAWFUIMPJ-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN C=C[C@H](C(=O)[O-])[NH+]1CCC(CO)CC1 301015530 571790726 /nfs/dbraw/zinc/79/07/26/571790726.db2.gz HZGGJXPOIGRIJR-SECBINFHSA-N 0 0 199.250 0.330 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[NH+]1CCC(CO)CC1 301015531 571792321 /nfs/dbraw/zinc/79/23/21/571792321.db2.gz HZGGJXPOIGRIJR-VIFPVBQESA-N 0 0 199.250 0.330 20 30 ACEDRN CCN(C[C@H](C)C#N)[C@H]1CCOC1=O 249943375 571792281 /nfs/dbraw/zinc/79/22/81/571792281.db2.gz IJCAOTLBNGEHDH-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](OC)C1 301017694 571794140 /nfs/dbraw/zinc/79/41/40/571794140.db2.gz ILLMGBKLRIPPHX-SFYZADRCSA-N 0 0 185.223 0.346 20 30 ACEDRN CCN(C[C@@H](C)C#N)[C@H]1CCOC1=O 249943378 571796666 /nfs/dbraw/zinc/79/66/66/571796666.db2.gz IJCAOTLBNGEHDH-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[N@H+](C[C@@H](C)C#N)[C@H](C)C(=O)[O-] 249937829 571796903 /nfs/dbraw/zinc/79/69/03/571796903.db2.gz GORVOHFLSZWXEZ-JGVFFNPUSA-N 0 0 184.239 0.941 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](OC)C1 301017692 571797007 /nfs/dbraw/zinc/79/70/07/571797007.db2.gz ILLMGBKLRIPPHX-HTQZYQBOSA-N 0 0 185.223 0.346 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CCSC1)C(=O)[O-] 301018959 571797404 /nfs/dbraw/zinc/79/74/04/571797404.db2.gz JEYQJVDVJZKPJR-RQJHMYQMSA-N 0 0 187.264 0.721 20 30 ACEDRN C=C[C@@H]([NH2+]CC[C@@H]1CCOC1)C(=O)[O-] 301020407 571797837 /nfs/dbraw/zinc/79/78/37/571797837.db2.gz JZOYPKKYFSPYEI-RKDXNWHRSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+][C@H]1CCSC1)C(=O)[O-] 301018955 571798091 /nfs/dbraw/zinc/79/80/91/571798091.db2.gz JEYQJVDVJZKPJR-NKWVEPMBSA-N 0 0 187.264 0.721 20 30 ACEDRN C=C[C@H]([NH2+]CC[C@H]1CCOC1)C(=O)[O-] 301020405 571798583 /nfs/dbraw/zinc/79/85/83/571798583.db2.gz JZOYPKKYFSPYEI-IUCAKERBSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]CC[C@H]1CCOC1)C(=O)[O-] 301020403 571798616 /nfs/dbraw/zinc/79/86/16/571798616.db2.gz JZOYPKKYFSPYEI-DTWKUNHWSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 301019264 571798662 /nfs/dbraw/zinc/79/86/62/571798662.db2.gz JGYVRDHEHKLPNB-HTQZYQBOSA-N 0 0 185.223 0.394 20 30 ACEDRN C=C[C@H]([NH2+][C@H]1CCSC1)C(=O)[O-] 301018954 571799129 /nfs/dbraw/zinc/79/91/29/571799129.db2.gz JEYQJVDVJZKPJR-BQBZGAKWSA-N 0 0 187.264 0.721 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 301019266 571799197 /nfs/dbraw/zinc/79/91/97/571799197.db2.gz JGYVRDHEHKLPNB-SFYZADRCSA-N 0 0 185.223 0.394 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 301019265 571799354 /nfs/dbraw/zinc/79/93/54/571799354.db2.gz JGYVRDHEHKLPNB-JGVFFNPUSA-N 0 0 185.223 0.394 20 30 ACEDRN C=C[C@H]([NH2+]CC[C@@H]1CCOC1)C(=O)[O-] 301020402 571799564 /nfs/dbraw/zinc/79/95/64/571799564.db2.gz JZOYPKKYFSPYEI-BDAKNGLRSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H]1CCSC1)C(=O)[O-] 301018957 571800167 /nfs/dbraw/zinc/80/01/67/571800167.db2.gz JEYQJVDVJZKPJR-RNFRBKRXSA-N 0 0 187.264 0.721 20 30 ACEDRN C=C[C@@H]([NH2+][C@H](C)COC)C(=O)[O-] 301021259 571800756 /nfs/dbraw/zinc/80/07/56/571800756.db2.gz KIKNAIMJYWFJAR-RNFRBKRXSA-N 0 0 173.212 0.250 20 30 ACEDRN C=C[C@H]([NH2+][C@H](C)COC)C(=O)[O-] 301021260 571802746 /nfs/dbraw/zinc/80/27/46/571802746.db2.gz KIKNAIMJYWFJAR-RQJHMYQMSA-N 0 0 173.212 0.250 20 30 ACEDRN C[C@@H](C#N)C[N@H+](C)[C@H](C)C(=O)[O-] 251153338 571802841 /nfs/dbraw/zinc/80/28/41/571802841.db2.gz YOJCTKYPAZAFJH-NKWVEPMBSA-N 0 0 170.212 0.551 20 30 ACEDRN C[C@H](C#N)C[N@H+](C)[C@H](C)C(=O)[O-] 251153342 571806053 /nfs/dbraw/zinc/80/60/53/571806053.db2.gz YOJCTKYPAZAFJH-RNFRBKRXSA-N 0 0 170.212 0.551 20 30 ACEDRN CC[C@@H](C(=O)[O-])[N@H+](C)C[C@H](C)C#N 251221172 571810209 /nfs/dbraw/zinc/81/02/09/571810209.db2.gz MUKSRELUXFQRLR-SFYZADRCSA-N 0 0 184.239 0.941 20 30 ACEDRN COCCC(=NNCCO)C(C)C 393436018 571810253 /nfs/dbraw/zinc/81/02/53/571810253.db2.gz KYGARHAKKBVYTB-UHFFFAOYSA-N 0 0 188.271 0.617 20 30 ACEDRN C=CCNC(=O)CNc1nccs1 74714168 571811310 /nfs/dbraw/zinc/81/13/10/571811310.db2.gz ZDBNCDZXRZKVGY-UHFFFAOYSA-N 0 0 197.263 0.857 20 30 ACEDRN CC[C@H](C(=O)[O-])[N@H+](C)C[C@H](C)C#N 251221171 571812638 /nfs/dbraw/zinc/81/26/38/571812638.db2.gz MUKSRELUXFQRLR-HTQZYQBOSA-N 0 0 184.239 0.941 20 30 ACEDRN C=CCN(CCOC)C(=O)C=C 234626670 571824076 /nfs/dbraw/zinc/82/40/76/571824076.db2.gz UPACIPOYHBNUTG-UHFFFAOYSA-N 0 0 169.224 0.833 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H]1CCCO1 233900379 571836162 /nfs/dbraw/zinc/83/61/62/571836162.db2.gz TYKAUIUVAMUBRZ-IUCAKERBSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C(C)(C)O 233901402 571838495 /nfs/dbraw/zinc/83/84/95/571838495.db2.gz OAPPVLPWBGWDRW-ZETCQYMHSA-N 0 0 169.224 0.285 20 30 ACEDRN C=CCN(CCOC)C(=O)NC1CC1 234642045 571839528 /nfs/dbraw/zinc/83/95/28/571839528.db2.gz CNPZUFQWEMGJMW-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cncnc1 233907511 571839743 /nfs/dbraw/zinc/83/97/43/571839743.db2.gz VQSGVRXXOIOTFO-VIFPVBQESA-N 0 0 189.218 0.618 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1CCOCC1 233903807 571839822 /nfs/dbraw/zinc/83/98/22/571839822.db2.gz IKUKSBOOBNLWON-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1ccnn1C 233906197 571839877 /nfs/dbraw/zinc/83/98/77/571839877.db2.gz RECXAOLLLVMGJB-QMMMGPOBSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnccn1 233907485 571840656 /nfs/dbraw/zinc/84/06/56/571840656.db2.gz SWYSORXPDADVGP-QMMMGPOBSA-N 0 0 189.218 0.618 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cn[nH]c1 233906839 571840844 /nfs/dbraw/zinc/84/08/44/571840844.db2.gz LPCQUBIBRLCJRY-QMMMGPOBSA-N 0 0 177.207 0.551 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1c[nH]nc1C 233906862 571841089 /nfs/dbraw/zinc/84/10/89/571841089.db2.gz GXPIHJBOUUWNIR-QMMMGPOBSA-N 0 0 191.234 0.860 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cn(C)cn1 233906749 571841159 /nfs/dbraw/zinc/84/11/59/571841159.db2.gz DRDAHYJSLAYPEI-QMMMGPOBSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1ccn(C)n1 233905742 571841181 /nfs/dbraw/zinc/84/11/81/571841181.db2.gz UQPHWAQSQVUTIV-QMMMGPOBSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@@H](CC)Nc1nccn(C)c1=O 233906825 571841525 /nfs/dbraw/zinc/84/15/25/571841525.db2.gz SMGAGGXJMSVATR-QMMMGPOBSA-N 0 0 191.234 0.604 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COC 233907509 571842064 /nfs/dbraw/zinc/84/20/64/571842064.db2.gz WSLQHSDYPZGEMJ-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1=COCCO1 233903373 571842158 /nfs/dbraw/zinc/84/21/58/571842158.db2.gz KUYXRHCXOHHAKE-QMMMGPOBSA-N 0 0 195.218 0.403 20 30 ACEDRN C[C@H](O)CN(CCC#N)CCC#N 143866623 571846303 /nfs/dbraw/zinc/84/63/03/571846303.db2.gz LZBQXOXIXBRYHD-VIFPVBQESA-N 0 0 181.239 0.497 20 30 ACEDRN C[C@H]1OCCC1=Nn1cnnc1 379311435 571850822 /nfs/dbraw/zinc/85/08/22/571850822.db2.gz LYFIUGSVJIGIRD-ZCFIWIBFSA-N 0 0 166.184 0.291 20 30 ACEDRN C[C@@H]1COC(=O)C1=NNC1CC1 379311521 571851751 /nfs/dbraw/zinc/85/17/51/571851751.db2.gz NGIHBFOXFKKTMA-RXMQYKEDSA-N 0 0 168.196 0.287 20 30 ACEDRN C[C@H]1COC(=O)C1=NNC1CC1 379311522 571851797 /nfs/dbraw/zinc/85/17/97/571851797.db2.gz NGIHBFOXFKKTMA-YFKPBYRVSA-N 0 0 168.196 0.287 20 30 ACEDRN C[C@@H]1CN(C)CC1=NNC1CC1 379313798 571852680 /nfs/dbraw/zinc/85/26/80/571852680.db2.gz JWUAWCYAAOOUJV-SSDOTTSWSA-N 0 0 167.256 0.676 20 30 ACEDRN Cc1cc(C(=O)NCCC#N)[nH]n1 259637378 571854730 /nfs/dbraw/zinc/85/47/30/571854730.db2.gz LGJABJGVULVKKB-UHFFFAOYSA-N 0 0 178.195 0.362 20 30 ACEDRN C[C@H]1CN(C)CC1=NNC1CC1 379313799 571855131 /nfs/dbraw/zinc/85/51/31/571855131.db2.gz JWUAWCYAAOOUJV-ZETCQYMHSA-N 0 0 167.256 0.676 20 30 ACEDRN C=CC[C@H](C)[C@@H]([NH3+])C(=O)[O-] 117158872 571855769 /nfs/dbraw/zinc/85/57/69/571855769.db2.gz FAQNEUQXEJMKEU-NTSWFWBYSA-N 0 0 143.186 0.611 20 30 ACEDRN Cc1cnc(C(=O)NCCC#N)o1 259627172 571855905 /nfs/dbraw/zinc/85/59/05/571855905.db2.gz KGKSUDYCCKQOJG-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN C=CCN(CCOC)C(=O)OC 234653061 571856260 /nfs/dbraw/zinc/85/62/60/571856260.db2.gz POPPMYHOZKERMM-UHFFFAOYSA-N 0 0 173.212 0.887 20 30 ACEDRN C=CC[C@@H](C)[C@@H]([NH3+])C(=O)[O-] 117158875 571856297 /nfs/dbraw/zinc/85/62/97/571856297.db2.gz FAQNEUQXEJMKEU-PHDIDXHHSA-N 0 0 143.186 0.611 20 30 ACEDRN C=C[C@H](C(=O)[O-])N1CC[NH+](CC)CC1 301043867 571856308 /nfs/dbraw/zinc/85/63/08/571856308.db2.gz LWNWYVXPAPJSSO-SECBINFHSA-N 0 0 198.266 0.263 20 30 ACEDRN N#CCCNC(=O)c1cncs1 226381271 571856828 /nfs/dbraw/zinc/85/68/28/571856828.db2.gz LWAQCMOIRZXTJQ-UHFFFAOYSA-N 0 0 181.220 0.787 20 30 ACEDRN C#CCN(C)C(=O)c1cc[nH]c(=O)c1 234244773 571856926 /nfs/dbraw/zinc/85/69/26/571856926.db2.gz CHMMUAWHPWIVBE-UHFFFAOYSA-N 0 0 190.202 0.080 20 30 ACEDRN C=C[C@@H](C(=O)[O-])N1CC[NH+](CC)CC1 301043868 571857680 /nfs/dbraw/zinc/85/76/80/571857680.db2.gz LWNWYVXPAPJSSO-VIFPVBQESA-N 0 0 198.266 0.263 20 30 ACEDRN C#CCN(C)C(=O)c1cccc(=O)[nH]1 234245583 571858044 /nfs/dbraw/zinc/85/80/44/571858044.db2.gz HNIFWSIUDGEQNG-UHFFFAOYSA-N 0 0 190.202 0.080 20 30 ACEDRN N#CCCSN1C(=O)CCC1=O 38845467 571858314 /nfs/dbraw/zinc/85/83/14/571858314.db2.gz LITZWUVNLFKOCD-UHFFFAOYSA-N 0 0 184.220 0.697 20 30 ACEDRN C#CCN(C)C(=O)c1cccnc1F 234245984 571858417 /nfs/dbraw/zinc/85/84/17/571858417.db2.gz ZIQROXZWWOWKAC-UHFFFAOYSA-N 0 0 192.193 0.926 20 30 ACEDRN C=C[C@@H]1CC[C@H]1O 117208066 571859015 /nfs/dbraw/zinc/85/90/15/571859015.db2.gz SCAOLGUYHGBWLM-PHDIDXHHSA-N 0 0 98.145 0.943 20 30 ACEDRN C=CC[C@@H](C)[C@H]([NH3+])C(=O)[O-] 117158883 571859305 /nfs/dbraw/zinc/85/93/05/571859305.db2.gz FAQNEUQXEJMKEU-RITPCOANSA-N 0 0 143.186 0.611 20 30 ACEDRN C=CCC[NH2+][C@@H](C=C)C(=O)[O-] 301044485 571860072 /nfs/dbraw/zinc/86/00/72/571860072.db2.gz MMTKIPABEDJJMP-ZETCQYMHSA-N 0 0 155.197 0.791 20 30 ACEDRN O=C1N=NCN1N=Cc1cc[nH]c1 379369135 571861257 /nfs/dbraw/zinc/86/12/57/571861257.db2.gz DCALFADDYRMBLG-UHFFFAOYSA-N 0 0 177.167 0.194 20 30 ACEDRN O=C1N=NCN1N=Cc1ccc[nH]1 379375445 571861594 /nfs/dbraw/zinc/86/15/94/571861594.db2.gz PNXVJBMOKWOMLC-UHFFFAOYSA-N 0 0 177.167 0.194 20 30 ACEDRN C=C[C@@H]1CC[C@@H]1O 117208067 571861624 /nfs/dbraw/zinc/86/16/24/571861624.db2.gz SCAOLGUYHGBWLM-RITPCOANSA-N 0 0 98.145 0.943 20 30 ACEDRN CN1C[C@H](S)CC1=O 38948644 571862100 /nfs/dbraw/zinc/86/21/00/571862100.db2.gz USUNCJIMTRQGFL-SCSAIBSYSA-N 0 0 131.200 0.147 20 30 ACEDRN C#CCOC(=O)c1cc(O)ccc1O 38916639 571863035 /nfs/dbraw/zinc/86/30/35/571863035.db2.gz PTLAXAURVNQVDO-UHFFFAOYSA-N 0 0 192.170 0.888 20 30 ACEDRN CC[C@]1(C)NC(=O)N(CCC#N)C1=O 19438173 571869263 /nfs/dbraw/zinc/86/92/63/571869263.db2.gz QZLUFYIDYSJRPQ-VIFPVBQESA-N 0 0 195.222 0.621 20 30 ACEDRN CN(CC#N)C(=O)c1cncn1C 234258320 571864926 /nfs/dbraw/zinc/86/49/26/571864926.db2.gz UCPSKROFWMOYQW-UHFFFAOYSA-N 0 0 178.195 0.016 20 30 ACEDRN C=C[C@@H]([NH2+]CC1(C)COC1)C(=O)[O-] 301044969 571866399 /nfs/dbraw/zinc/86/63/99/571866399.db2.gz NDKRZSYUFDGMBJ-SSDOTTSWSA-N 0 0 185.223 0.252 20 30 ACEDRN C=C[C@H]([NH2+]CC1(C)COC1)C(=O)[O-] 301044970 571866839 /nfs/dbraw/zinc/86/68/39/571866839.db2.gz NDKRZSYUFDGMBJ-ZETCQYMHSA-N 0 0 185.223 0.252 20 30 ACEDRN C#C[C@H]([NH2+][C@@H](C=C)C(=O)[O-])C(C)C 301045748 571867111 /nfs/dbraw/zinc/86/71/11/571867111.db2.gz OAGWSQRZCAHZFQ-IUCAKERBSA-N 0 0 181.235 0.873 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](CO)C1 301045991 571867315 /nfs/dbraw/zinc/86/73/15/571867315.db2.gz OEGPGUIQGPVYNC-BDAKNGLRSA-N 0 0 199.250 0.330 20 30 ACEDRN C#C[C@@H]([NH2+][C@@H](C=C)C(=O)[O-])C(C)C 301045746 571867895 /nfs/dbraw/zinc/86/78/95/571867895.db2.gz OAGWSQRZCAHZFQ-BDAKNGLRSA-N 0 0 181.235 0.873 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](CO)C1 301045992 571868370 /nfs/dbraw/zinc/86/83/70/571868370.db2.gz OEGPGUIQGPVYNC-DTWKUNHWSA-N 0 0 199.250 0.330 20 30 ACEDRN CC[C@@]1(C)NC(=O)N(CCC#N)C1=O 19438171 571868740 /nfs/dbraw/zinc/86/87/40/571868740.db2.gz QZLUFYIDYSJRPQ-SECBINFHSA-N 0 0 195.222 0.621 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](CO)C1 301045993 571868952 /nfs/dbraw/zinc/86/89/52/571868952.db2.gz OEGPGUIQGPVYNC-IUCAKERBSA-N 0 0 199.250 0.330 20 30 ACEDRN C#C[C@H]([NH2+][C@H](C=C)C(=O)[O-])C(C)C 301045747 571869349 /nfs/dbraw/zinc/86/93/49/571869349.db2.gz OAGWSQRZCAHZFQ-DTWKUNHWSA-N 0 0 181.235 0.873 20 30 ACEDRN C#C[C@@H]([NH2+][C@H](C=C)C(=O)[O-])C(C)C 301045749 571869452 /nfs/dbraw/zinc/86/94/52/571869452.db2.gz OAGWSQRZCAHZFQ-RKDXNWHRSA-N 0 0 181.235 0.873 20 30 ACEDRN C=C[C@H]([NH2+]Cc1cccnn1)C(=O)[O-] 301047365 571872271 /nfs/dbraw/zinc/87/22/71/571872271.db2.gz PKQICOXQRXNDAZ-QMMMGPOBSA-N 0 0 193.206 0.205 20 30 ACEDRN C#C[C@@H](CC)N[C@@H](C=C)C(=O)OC 301047316 571872721 /nfs/dbraw/zinc/87/27/21/571872721.db2.gz PJSKQQIYZBZHSZ-IUCAKERBSA-N 0 0 181.235 0.715 20 30 ACEDRN C=C[C@@H](NC[C@H]1CCOC1)C(=O)OC 301047411 571872901 /nfs/dbraw/zinc/87/29/01/571872901.db2.gz PNLKQQIVUIUDMR-RKDXNWHRSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@H](NC[C@@H]1CCOC1)C(=O)OC 301047410 571873001 /nfs/dbraw/zinc/87/30/01/571873001.db2.gz PNLKQQIVUIUDMR-IUCAKERBSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC[C@@H](OC)C1 301047360 571873307 /nfs/dbraw/zinc/87/33/07/571873307.db2.gz PKQAXMJDWPDWBE-BDAKNGLRSA-N 0 0 199.250 0.435 20 30 ACEDRN C#C[C@@H](CC)N[C@H](C=C)C(=O)OC 301047313 571873475 /nfs/dbraw/zinc/87/34/75/571873475.db2.gz PJSKQQIYZBZHSZ-DTWKUNHWSA-N 0 0 181.235 0.715 20 30 ACEDRN C=C[C@H]([NH2+]CCn1cccn1)C(=O)[O-] 301048774 571873502 /nfs/dbraw/zinc/87/35/02/571873502.db2.gz QXHVUUBACHGSMQ-QMMMGPOBSA-N 0 0 195.222 0.112 20 30 ACEDRN C=C[C@@H](NC[C@@H]1CCOC1)C(=O)OC 301047409 571873603 /nfs/dbraw/zinc/87/36/03/571873603.db2.gz PNLKQQIVUIUDMR-DTWKUNHWSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H](C)OC)C(=O)[O-] 301048691 571873675 /nfs/dbraw/zinc/87/36/75/571873675.db2.gz QSJRZSXEYPQTGW-NKWVEPMBSA-N 0 0 173.212 0.250 20 30 ACEDRN CNc1ccccc1C(=O)NO 39394717 571874082 /nfs/dbraw/zinc/87/40/82/571874082.db2.gz XHJMAHKZKPZWTN-UHFFFAOYSA-N 0 0 166.180 0.847 20 30 ACEDRN C=C[C@H](NC[C@H]1CCOC1)C(=O)OC 301047408 571874208 /nfs/dbraw/zinc/87/42/08/571874208.db2.gz PNLKQQIVUIUDMR-BDAKNGLRSA-N 0 0 199.250 0.340 20 30 ACEDRN C=C[C@@H]([NH2+]CCn1cccn1)C(=O)[O-] 301048772 571874250 /nfs/dbraw/zinc/87/42/50/571874250.db2.gz QXHVUUBACHGSMQ-MRVPVSSYSA-N 0 0 195.222 0.112 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC[C@@H](OC)C1 301047363 571874429 /nfs/dbraw/zinc/87/44/29/571874429.db2.gz PKQAXMJDWPDWBE-RKDXNWHRSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@@H]([NH2+]Cc1cccnn1)C(=O)[O-] 301047364 571874552 /nfs/dbraw/zinc/87/45/52/571874552.db2.gz PKQICOXQRXNDAZ-MRVPVSSYSA-N 0 0 193.206 0.205 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H](C)OC)C(=O)[O-] 301048690 571874693 /nfs/dbraw/zinc/87/46/93/571874693.db2.gz QSJRZSXEYPQTGW-BQBZGAKWSA-N 0 0 173.212 0.250 20 30 ACEDRN C=C[C@@H](C(=O)[O-])N(CC)CCC#N 301053596 571876745 /nfs/dbraw/zinc/87/67/45/571876745.db2.gz YOCAMQQKBSUMJZ-QMMMGPOBSA-N 0 0 182.223 0.861 20 30 ACEDRN C=C[C@H]([NH2+]CC1(OC)CCC1)C(=O)[O-] 301049313 571876774 /nfs/dbraw/zinc/87/67/74/571876774.db2.gz RIELZFFPEJLZCA-QMMMGPOBSA-N 0 0 199.250 0.784 20 30 ACEDRN Cn1cc(C#N)c(NC(=O)C2CC2)n1 157517099 571877372 /nfs/dbraw/zinc/87/73/72/571877372.db2.gz LULVCITYRPBQQF-UHFFFAOYSA-N 0 0 190.206 0.640 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCSC1 69982379 571881118 /nfs/dbraw/zinc/88/11/18/571881118.db2.gz KPRQTWGIYZTMCB-SSDOTTSWSA-N 0 0 184.264 0.769 20 30 ACEDRN CC(C)=CC(=O)N(CC#N)CC#N 300745361 571877887 /nfs/dbraw/zinc/87/78/87/571877887.db2.gz QFSKJUWCZXTUNF-UHFFFAOYSA-N 0 0 177.207 0.828 20 30 ACEDRN C=C[C@@H](NCc1ccon1)C(=O)OC 301053700 571878905 /nfs/dbraw/zinc/87/89/05/571878905.db2.gz YTPNUGYHHJRYNG-MRVPVSSYSA-N 0 0 196.206 0.492 20 30 ACEDRN C=C[C@H]([NH2+]CCOC(C)C)C(=O)[O-] 301053839 571878948 /nfs/dbraw/zinc/87/89/48/571878948.db2.gz ZDGXQVCWONQUDB-QMMMGPOBSA-N 0 0 187.239 0.640 20 30 ACEDRN C=C[C@H](NCc1ccon1)C(=O)OC 301053701 571878954 /nfs/dbraw/zinc/87/89/54/571878954.db2.gz YTPNUGYHHJRYNG-QMMMGPOBSA-N 0 0 196.206 0.492 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCSC1 69982384 571881671 /nfs/dbraw/zinc/88/16/71/571881671.db2.gz KPRQTWGIYZTMCB-ZETCQYMHSA-N 0 0 184.264 0.769 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCCS1 69982386 571881330 /nfs/dbraw/zinc/88/13/30/571881330.db2.gz KTEMCOCLGWGGCC-SSDOTTSWSA-N 0 0 184.264 0.912 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCCS1 69982390 571881798 /nfs/dbraw/zinc/88/17/98/571881798.db2.gz KTEMCOCLGWGGCC-ZETCQYMHSA-N 0 0 184.264 0.912 20 30 ACEDRN Cc1cc(C(=O)NCCC#N)no1 82237784 571882433 /nfs/dbraw/zinc/88/24/33/571882433.db2.gz MGGWJDICMOLNPM-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN N#CCCNC(=O)c1cscn1 62357363 571882682 /nfs/dbraw/zinc/88/26/82/571882682.db2.gz KGRIVKFOXPZMNA-UHFFFAOYSA-N 0 0 181.220 0.787 20 30 ACEDRN C=CCNC(=O)c1noc(C)n1 81567313 571883053 /nfs/dbraw/zinc/88/30/53/571883053.db2.gz IXZYATQZDYRMBO-UHFFFAOYSA-N 0 0 167.168 0.294 20 30 ACEDRN C#CCN(CC#N)C(=O)C(F)F 300755815 571883239 /nfs/dbraw/zinc/88/32/39/571883239.db2.gz JQAVZTLVXHSFHT-UHFFFAOYSA-N 0 0 172.134 0.237 20 30 ACEDRN N#CCCNC(=O)c1ccncc1F 83094076 571887287 /nfs/dbraw/zinc/88/72/87/571887287.db2.gz UVMQSZJLFKCOHD-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)NCCC#N 86757619 571888479 /nfs/dbraw/zinc/88/84/79/571888479.db2.gz ACXRQPBNOBUVFJ-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCCNC(=O)N1CCCC1 85960755 571889752 /nfs/dbraw/zinc/88/97/52/571889752.db2.gz UTAYSGJAYTWZGQ-UHFFFAOYSA-N 0 0 167.212 0.705 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)NCCC#N 86757616 571890918 /nfs/dbraw/zinc/89/09/18/571890918.db2.gz ACXRQPBNOBUVFJ-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN CC#CC(=O)N(C)CCCC(=O)OC 234690812 571890945 /nfs/dbraw/zinc/89/09/45/571890945.db2.gz QHYQFCKFEDGTEZ-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)NCCC#N 86757618 571891002 /nfs/dbraw/zinc/89/10/02/571891002.db2.gz ACXRQPBNOBUVFJ-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)C(=O)NCCCCO 235418178 571891369 /nfs/dbraw/zinc/89/13/69/571891369.db2.gz PRZPIKAXMVYTBK-SSDOTTSWSA-N 0 0 170.212 0.035 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@]1(C)CCCO1)C(=O)[O-] 301050179 571895758 /nfs/dbraw/zinc/89/57/58/571895758.db2.gz SEQZTOIQMYMONG-PSASIEDQSA-N 0 0 199.250 0.784 20 30 ACEDRN C#CCCCN[C@H](C=C)C(=O)OC 301049734 571896350 /nfs/dbraw/zinc/89/63/50/571896350.db2.gz RUPRESDRLBSQNL-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H](C)SC)C(=O)[O-] 301050383 571896937 /nfs/dbraw/zinc/89/69/37/571896937.db2.gz SIUPZUYMSOCCBI-RNFRBKRXSA-N 0 0 189.280 0.967 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H]1CCCCO1)C(=O)[O-] 301051355 571897004 /nfs/dbraw/zinc/89/70/04/571897004.db2.gz UIBQDBUUUHDTQF-DTWKUNHWSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CCCCO1)C(=O)[O-] 301051354 571897261 /nfs/dbraw/zinc/89/72/61/571897261.db2.gz UIBQDBUUUHDTQF-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]C1CC=CC1)C(=O)[O-] 301051373 571897418 /nfs/dbraw/zinc/89/74/18/571897418.db2.gz UITOZBIDYOYYNF-QMMMGPOBSA-N 0 0 167.208 0.934 20 30 ACEDRN C=C[C@@H]([NH2+]C1CC=CC1)C(=O)[O-] 301051372 571897444 /nfs/dbraw/zinc/89/74/44/571897444.db2.gz UITOZBIDYOYYNF-MRVPVSSYSA-N 0 0 167.208 0.934 20 30 ACEDRN C=C[C@H]([NH2+][C@@H](C)[C@H](C)CO)C(=O)[O-] 301051944 571897530 /nfs/dbraw/zinc/89/75/30/571897530.db2.gz VDTMIANCOYRKJA-CSMHCCOUSA-N 0 0 187.239 0.232 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H]1CCOC1)C(=O)[O-] 301050430 571897539 /nfs/dbraw/zinc/89/75/39/571897539.db2.gz SLOHYLYSFSUFQC-SFYZADRCSA-N 0 0 185.223 0.252 20 30 ACEDRN C#CCOCCC(=O)NC1CC1 393336967 571897670 /nfs/dbraw/zinc/89/76/70/571897670.db2.gz IZSMDDLJOACZOE-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CCOC1)C(=O)[O-] 301050431 571897742 /nfs/dbraw/zinc/89/77/42/571897742.db2.gz SLOHYLYSFSUFQC-YUMQZZPRSA-N 0 0 185.223 0.252 20 30 ACEDRN C=C[C@@H]([NH2+]CC1CCOCC1)C(=O)[O-] 301051157 571897921 /nfs/dbraw/zinc/89/79/21/571897921.db2.gz UBDZALLEMAIEBE-SECBINFHSA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@]1(C)CCCO1)C(=O)[O-] 301050180 571897938 /nfs/dbraw/zinc/89/79/38/571897938.db2.gz SEQZTOIQMYMONG-SCZZXKLOSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H]1CCCCO1)C(=O)[O-] 301051357 571898003 /nfs/dbraw/zinc/89/80/03/571898003.db2.gz UIBQDBUUUHDTQF-RKDXNWHRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]C[C@H](C)SC)C(=O)[O-] 301050381 571898025 /nfs/dbraw/zinc/89/80/25/571898025.db2.gz SIUPZUYMSOCCBI-BQBZGAKWSA-N 0 0 189.280 0.967 20 30 ACEDRN C=C[C@H]([NH2+]Cc1cccnc1)C(=O)[O-] 301051636 571898063 /nfs/dbraw/zinc/89/80/63/571898063.db2.gz URGUQKXDIPFETN-VIFPVBQESA-N 0 0 192.218 0.810 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@H]1CCOC1)C(=O)[O-] 301050428 571898247 /nfs/dbraw/zinc/89/82/47/571898247.db2.gz SLOHYLYSFSUFQC-HTQZYQBOSA-N 0 0 185.223 0.252 20 30 ACEDRN C=C[C@@H]([NH2+]C[C@@H]1CCOC1)C(=O)[O-] 301050429 571898252 /nfs/dbraw/zinc/89/82/52/571898252.db2.gz SLOHYLYSFSUFQC-JGVFFNPUSA-N 0 0 185.223 0.252 20 30 ACEDRN C=C[C@H]([NH2+][C@H](C)[C@@H](C)CO)C(=O)[O-] 301051947 571898297 /nfs/dbraw/zinc/89/82/97/571898297.db2.gz VDTMIANCOYRKJA-RNJXMRFFSA-N 0 0 187.239 0.232 20 30 ACEDRN C=C[C@@H]([NH2+]Cc1cccnc1)C(=O)[O-] 301051635 571898327 /nfs/dbraw/zinc/89/83/27/571898327.db2.gz URGUQKXDIPFETN-SECBINFHSA-N 0 0 192.218 0.810 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H](C)SC)C(=O)[O-] 301050384 571898347 /nfs/dbraw/zinc/89/83/47/571898347.db2.gz SIUPZUYMSOCCBI-RQJHMYQMSA-N 0 0 189.280 0.967 20 30 ACEDRN C=C[C@H]([NH2+]CC1CCOCC1)C(=O)[O-] 301051158 571898652 /nfs/dbraw/zinc/89/86/52/571898652.db2.gz UBDZALLEMAIEBE-VIFPVBQESA-N 0 0 199.250 0.642 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@H]1CCCCO1)C(=O)[O-] 301051356 571898768 /nfs/dbraw/zinc/89/87/68/571898768.db2.gz UIBQDBUUUHDTQF-IUCAKERBSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]C[C@@]1(C)CCCO1)C(=O)[O-] 301050181 571898868 /nfs/dbraw/zinc/89/88/68/571898868.db2.gz SEQZTOIQMYMONG-WCBMZHEXSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@@H]([NH2+]CC(C)(C)OC)C(=O)[O-] 301052336 571899672 /nfs/dbraw/zinc/89/96/72/571899672.db2.gz VYUPGSMGLSWJIX-SSDOTTSWSA-N 0 0 187.239 0.640 20 30 ACEDRN Cc1ncsc1/C(N)=N\O 39134447 571901033 /nfs/dbraw/zinc/90/10/33/571901033.db2.gz VJGQEAPLTAELJO-UHFFFAOYSA-N 0 0 157.198 0.546 20 30 ACEDRN C=CCNN=Cc1nc[nH]c1C 393337267 571901045 /nfs/dbraw/zinc/90/10/45/571901045.db2.gz KGWMKDKHIUEOJE-UHFFFAOYSA-N 0 0 164.212 0.828 20 30 ACEDRN C=C[C@H]([NH2+]CC(C)(C)OC)C(=O)[O-] 301052337 571901090 /nfs/dbraw/zinc/90/10/90/571901090.db2.gz VYUPGSMGLSWJIX-ZETCQYMHSA-N 0 0 187.239 0.640 20 30 ACEDRN C#C[C@H](N[C@H](C=C)C(=O)OC)C(C)C 301053358 571902053 /nfs/dbraw/zinc/90/20/53/571902053.db2.gz XYPMFHOVHNJQPV-VHSXEESVSA-N 0 0 195.262 0.961 20 30 ACEDRN O=C(C[C@H]1CCCCO1)NO 87419781 571902576 /nfs/dbraw/zinc/90/25/76/571902576.db2.gz URZXYUQHIAPIMM-ZCFIWIBFSA-N 0 0 159.185 0.451 20 30 ACEDRN C#C[C@@H](N[C@@H](C=C)C(=O)OC)C(C)C 301053359 571902939 /nfs/dbraw/zinc/90/29/39/571902939.db2.gz XYPMFHOVHNJQPV-ZJUUUORDSA-N 0 0 195.262 0.961 20 30 ACEDRN C#C[C@@H](N[C@H](C=C)C(=O)OC)C(C)C 301053356 571903439 /nfs/dbraw/zinc/90/34/39/571903439.db2.gz XYPMFHOVHNJQPV-NXEZZACHSA-N 0 0 195.262 0.961 20 30 ACEDRN C#C[C@H](N[C@@H](C=C)C(=O)OC)C(C)C 301053357 571904087 /nfs/dbraw/zinc/90/40/87/571904087.db2.gz XYPMFHOVHNJQPV-UWVGGRQHSA-N 0 0 195.262 0.961 20 30 ACEDRN O=C(C[C@@H]1CCCCO1)NO 87419780 571904417 /nfs/dbraw/zinc/90/44/17/571904417.db2.gz URZXYUQHIAPIMM-LURJTMIESA-N 0 0 159.185 0.451 20 30 ACEDRN COC[C@@H](C)CC(=O)NO 87436164 571904616 /nfs/dbraw/zinc/90/46/16/571904616.db2.gz VLMWVVQZGXVFCJ-YFKPBYRVSA-N 0 0 147.174 0.164 20 30 ACEDRN COC[C@H](C)CC(=O)NO 87436165 571905596 /nfs/dbraw/zinc/90/55/96/571905596.db2.gz VLMWVVQZGXVFCJ-RXMQYKEDSA-N 0 0 147.174 0.164 20 30 ACEDRN C=C[C@H]([NH2+]CCCOC)C(=O)[O-] 300767623 571905659 /nfs/dbraw/zinc/90/56/59/571905659.db2.gz ACFVHVWUDMCUGZ-ZETCQYMHSA-N 0 0 173.212 0.252 20 30 ACEDRN C=C[C@@H]([NH2+]CCCOC)C(=O)[O-] 300767622 571906449 /nfs/dbraw/zinc/90/64/49/571906449.db2.gz ACFVHVWUDMCUGZ-SSDOTTSWSA-N 0 0 173.212 0.252 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](CC)CCOC 300768409 571906485 /nfs/dbraw/zinc/90/64/85/571906485.db2.gz AGMUFJOKXNVKQP-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C(=Nn1cnnc1)c1cscn1 379319384 571907226 /nfs/dbraw/zinc/90/72/26/571907226.db2.gz QGBKQJBFCJBEEG-UHFFFAOYSA-N 0 0 179.208 0.617 20 30 ACEDRN C1CC(=NN[C@@H]2CCOC2)CO1 379322747 571907263 /nfs/dbraw/zinc/90/72/63/571907263.db2.gz KYYXMHONVSKWRO-SSDOTTSWSA-N 0 0 170.212 0.141 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](CC)CCOC 300768410 571907359 /nfs/dbraw/zinc/90/73/59/571907359.db2.gz AGMUFJOKXNVKQP-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C1CC(=NN[C@H]2CCOC2)CO1 379322748 571908815 /nfs/dbraw/zinc/90/88/15/571908815.db2.gz KYYXMHONVSKWRO-ZETCQYMHSA-N 0 0 170.212 0.141 20 30 ACEDRN C#Cc1ccc(C(=O)NC)cn1 117538946 571907896 /nfs/dbraw/zinc/90/78/96/571907896.db2.gz WOQNVZZERQKCNP-UHFFFAOYSA-N 0 0 160.176 0.423 20 30 ACEDRN C#C[C@@H](CC)[NH2+][C@@H](C=C)C(=O)[O-] 300770515 571908314 /nfs/dbraw/zinc/90/83/14/571908314.db2.gz AVQAAWYGZNLKPS-YUMQZZPRSA-N 0 0 167.208 0.627 20 30 ACEDRN C#C[C@H](CC)[NH2+][C@@H](C=C)C(=O)[O-] 300770513 571908799 /nfs/dbraw/zinc/90/87/99/571908799.db2.gz AVQAAWYGZNLKPS-SFYZADRCSA-N 0 0 167.208 0.627 20 30 ACEDRN C=CCN(C)C(=O)C(F)F 234267773 571909117 /nfs/dbraw/zinc/90/91/17/571909117.db2.gz MESVWWLCTKUQDN-UHFFFAOYSA-N 0 0 149.140 0.896 20 30 ACEDRN C#C[C@H](CC)[NH2+][C@H](C=C)C(=O)[O-] 300770509 571909346 /nfs/dbraw/zinc/90/93/46/571909346.db2.gz AVQAAWYGZNLKPS-HTQZYQBOSA-N 0 0 167.208 0.627 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C(F)F 235448650 571911841 /nfs/dbraw/zinc/91/18/41/571911841.db2.gz GUKRBXBSJNQKNT-YFKPBYRVSA-N 0 0 176.166 0.870 20 30 ACEDRN C#C[C@@H]([NH2+][C@H](C)C(=O)[O-])C(C)C 300770865 571913199 /nfs/dbraw/zinc/91/31/99/571913199.db2.gz QHAFVONRYGTLJZ-HTQZYQBOSA-N 0 0 169.224 0.707 20 30 ACEDRN C#C[C@@H]([NH2+][C@@H](C)C(=O)[O-])C(C)C 300770868 571913403 /nfs/dbraw/zinc/91/34/03/571913403.db2.gz QHAFVONRYGTLJZ-JGVFFNPUSA-N 0 0 169.224 0.707 20 30 ACEDRN C#C[C@H]([NH2+][C@H](C)C(=O)[O-])C(C)C 300770870 571914450 /nfs/dbraw/zinc/91/44/50/571914450.db2.gz QHAFVONRYGTLJZ-SFYZADRCSA-N 0 0 169.224 0.707 20 30 ACEDRN COC(C)(C#N)OC 39275065 571919644 /nfs/dbraw/zinc/91/96/44/571919644.db2.gz QDSMOWYMYIABBZ-UHFFFAOYSA-N 0 0 115.132 0.519 20 30 ACEDRN C=CC[C@@H](CC)N1C(=O)CNC1=O 348361732 571922568 /nfs/dbraw/zinc/92/25/68/571922568.db2.gz RZTDBWQYOZWHKW-SSDOTTSWSA-N 0 0 182.223 0.893 20 30 ACEDRN C=CC[C@H](CC)N1C(=O)CNC1=O 348361733 571923377 /nfs/dbraw/zinc/92/33/77/571923377.db2.gz RZTDBWQYOZWHKW-ZETCQYMHSA-N 0 0 182.223 0.893 20 30 ACEDRN C#CCN(CC#N)C(=O)C1CC1 300780919 571923778 /nfs/dbraw/zinc/92/37/78/571923778.db2.gz UYJPHXPNABPAIL-UHFFFAOYSA-N 0 0 162.192 0.382 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NCCC#N)CO1 162083976 571924285 /nfs/dbraw/zinc/92/42/85/571924285.db2.gz ZLYIVJRFDXJRPS-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCCN[C@@]1(C)CCOC1=O 393337986 571925774 /nfs/dbraw/zinc/92/57/74/571925774.db2.gz MUSAOJKPDZRBQZ-VIFPVBQESA-N 0 0 169.224 0.858 20 30 ACEDRN C#CCSCC(=O)NCCC 300783958 571926766 /nfs/dbraw/zinc/92/67/66/571926766.db2.gz VXJVNMIAVSDPLE-UHFFFAOYSA-N 0 0 171.265 0.879 20 30 ACEDRN C#CCSCC(=O)N1CCCC1 300779151 571926982 /nfs/dbraw/zinc/92/69/82/571926982.db2.gz UDQMJNXRJSEUSF-UHFFFAOYSA-N 0 0 183.276 0.975 20 30 ACEDRN C=C(C)CNC(=O)c1noc(C)n1 167671470 571929789 /nfs/dbraw/zinc/92/97/89/571929789.db2.gz QUBJAXILNIHQFF-UHFFFAOYSA-N 0 0 181.195 0.684 20 30 ACEDRN C#CCN(CC#N)C(=O)c1ccn[nH]1 300784381 571930143 /nfs/dbraw/zinc/93/01/43/571930143.db2.gz ALDMGKDDOVQNOF-UHFFFAOYSA-N 0 0 188.190 0.009 20 30 ACEDRN COC(=O)C#CC1CCCOC1 70835104 571932192 /nfs/dbraw/zinc/93/21/92/571932192.db2.gz KJBMCPFWPCZSLB-MRVPVSSYSA-N 0 0 168.192 0.589 20 30 ACEDRN COC(=O)C#C[C@H]1CCCCO1 70835428 571932338 /nfs/dbraw/zinc/93/23/38/571932338.db2.gz VSRBCBNYDYOYIL-MRVPVSSYSA-N 0 0 168.192 0.732 20 30 ACEDRN COC(=O)C#CC1CCCOC1 70835099 571933841 /nfs/dbraw/zinc/93/38/41/571933841.db2.gz KJBMCPFWPCZSLB-QMMMGPOBSA-N 0 0 168.192 0.589 20 30 ACEDRN COC(=O)C#Cc1ccco1 70834923 571934290 /nfs/dbraw/zinc/93/42/90/571934290.db2.gz FNIXYSPTBWDLMB-UHFFFAOYSA-N 0 0 150.133 0.804 20 30 ACEDRN CC#CC(=O)N[C@@](C)(CC)CO 233967595 571937940 /nfs/dbraw/zinc/93/79/40/571937940.db2.gz JKYCYZNNKJRMIA-VIFPVBQESA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC(=O)NC[C@](C)(O)CC 233964869 571938130 /nfs/dbraw/zinc/93/81/30/571938130.db2.gz VOPGJHSRVLUJHB-SECBINFHSA-N 0 0 169.224 0.287 20 30 ACEDRN CN(CCC#N)C(=O)C(F)F 234284603 571939004 /nfs/dbraw/zinc/93/90/04/571939004.db2.gz BKEVNCGCWOGUHK-UHFFFAOYSA-N 0 0 162.139 0.624 20 30 ACEDRN C#CCN(C)C(=O)C(F)F 234288309 571940308 /nfs/dbraw/zinc/94/03/08/571940308.db2.gz MCGWVKJHZHCGTD-UHFFFAOYSA-N 0 0 147.124 0.343 20 30 ACEDRN C#CCCSCC(=O)NC 300832836 571941842 /nfs/dbraw/zinc/94/18/42/571941842.db2.gz OXJODEQCQWYXRI-UHFFFAOYSA-N 0 0 157.238 0.489 20 30 ACEDRN Cc1ccc(C(=O)NCCC#N)n1C 336385621 571941041 /nfs/dbraw/zinc/94/10/41/571941041.db2.gz KAIRVIUNNCVYQU-UHFFFAOYSA-N 0 0 191.234 0.977 20 30 ACEDRN C#C[C@@H](NC(=O)C(C)(C)O)C(C)C 300839423 571944033 /nfs/dbraw/zinc/94/40/33/571944033.db2.gz DBOQDDIOWDWFQV-MRVPVSSYSA-N 0 0 183.251 0.531 20 30 ACEDRN C#C[C@@H](NC(=O)c1ccn[nH]1)C(C)C 300867678 571946566 /nfs/dbraw/zinc/94/65/66/571946566.db2.gz HFENGHGNIXAULN-MRVPVSSYSA-N 0 0 191.234 0.797 20 30 ACEDRN N#CCCNC(=O)N1CCC[C@@H](O)C1 335412212 571946501 /nfs/dbraw/zinc/94/65/01/571946501.db2.gz AIEIQZWZTBYPRY-MRVPVSSYSA-N 0 0 197.238 0.066 20 30 ACEDRN N#CCCNC(=O)N1CCC[C@H](O)C1 335412225 571946822 /nfs/dbraw/zinc/94/68/22/571946822.db2.gz AIEIQZWZTBYPRY-QMMMGPOBSA-N 0 0 197.238 0.066 20 30 ACEDRN CCn1ccc(C=NO)nc1=O 379336486 571948410 /nfs/dbraw/zinc/94/84/10/571948410.db2.gz QQIUKQMMAQMEQV-UHFFFAOYSA-N 0 0 167.168 0.071 20 30 ACEDRN C#C[C@H](NC(=O)C(C)(C)O)C(C)C 300839424 571952977 /nfs/dbraw/zinc/95/29/77/571952977.db2.gz DBOQDDIOWDWFQV-QMMMGPOBSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCCCn1ccc(C)nc1=O 300881480 571957855 /nfs/dbraw/zinc/95/78/55/571957855.db2.gz LNAWSESPZMMDQA-UHFFFAOYSA-N 0 0 176.219 0.965 20 30 ACEDRN O=C(NO)[C@@H]1CCCCS1 87680190 571960009 /nfs/dbraw/zinc/96/00/09/571960009.db2.gz IPXAAVSYQUYBOT-YFKPBYRVSA-N 0 0 161.226 0.778 20 30 ACEDRN O=C(NO)[C@H]1CCCCS1 87680192 571961237 /nfs/dbraw/zinc/96/12/37/571961237.db2.gz IPXAAVSYQUYBOT-RXMQYKEDSA-N 0 0 161.226 0.778 20 30 ACEDRN CN(Cc1ncc[nH]1)C(=O)CC#N 80531178 571963585 /nfs/dbraw/zinc/96/35/85/571963585.db2.gz FYJWHRKZQHHBFV-UHFFFAOYSA-N 0 0 178.195 0.282 20 30 ACEDRN C#C[C@H](NC(=O)[C@H](C)OC)C(C)C 300825068 571964141 /nfs/dbraw/zinc/96/41/41/571964141.db2.gz BLAJHUDXGOUNEM-IUCAKERBSA-N 0 0 183.251 0.795 20 30 ACEDRN CN1C=CC(=O)CC1 32135551 571964214 /nfs/dbraw/zinc/96/42/14/571964214.db2.gz FYVXQMLPGIHTKN-UHFFFAOYSA-N 0 0 111.144 0.405 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](C)OC)C(C)C 300825070 571964275 /nfs/dbraw/zinc/96/42/75/571964275.db2.gz BLAJHUDXGOUNEM-RKDXNWHRSA-N 0 0 183.251 0.795 20 30 ACEDRN C#C[C@H](CC)NCc1ncnn1C 229959480 571965007 /nfs/dbraw/zinc/96/50/07/571965007.db2.gz SBHOFEBBWWGHCQ-MRVPVSSYSA-N 0 0 178.239 0.317 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H](C)OC)C(C)C 300825067 571965244 /nfs/dbraw/zinc/96/52/44/571965244.db2.gz BLAJHUDXGOUNEM-DTWKUNHWSA-N 0 0 183.251 0.795 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](C)OC)C(C)C 300825065 571965369 /nfs/dbraw/zinc/96/53/69/571965369.db2.gz BLAJHUDXGOUNEM-BDAKNGLRSA-N 0 0 183.251 0.795 20 30 ACEDRN COC(=O)[C@@H](C#N)C(C)C 32226834 571973713 /nfs/dbraw/zinc/97/37/13/571973713.db2.gz REICVYSXMMFKMB-LURJTMIESA-N 0 0 141.170 0.955 20 30 ACEDRN COC[C@@H]1CCN(C(=O)[C@H](C)C#N)C1 81063040 571974159 /nfs/dbraw/zinc/97/41/59/571974159.db2.gz BUPIGPAQYYCAMJ-RKDXNWHRSA-N 0 0 196.250 0.641 20 30 ACEDRN COCC#CCN1CC(O)(C(C)C)C1 687763524 571973934 /nfs/dbraw/zinc/97/39/34/571973934.db2.gz PIQSHHFLUSOMBW-UHFFFAOYSA-N 0 0 197.278 0.339 20 30 ACEDRN COC[C@H]1CCN(C(=O)[C@@H](C)C#N)C1 81063021 571974584 /nfs/dbraw/zinc/97/45/84/571974584.db2.gz BUPIGPAQYYCAMJ-IUCAKERBSA-N 0 0 196.250 0.641 20 30 ACEDRN COC[C@@H]1CCN(C(=O)[C@@H](C)C#N)C1 81063033 571974936 /nfs/dbraw/zinc/97/49/36/571974936.db2.gz BUPIGPAQYYCAMJ-DTWKUNHWSA-N 0 0 196.250 0.641 20 30 ACEDRN COC[C@@H]1CCN(C(=O)CC#N)C1 81062938 571975052 /nfs/dbraw/zinc/97/50/52/571975052.db2.gz BIPMXSLAYSWYJJ-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN COC[C@H]1CCN(C(=O)CC#N)C1 81062944 571975752 /nfs/dbraw/zinc/97/57/52/571975752.db2.gz BIPMXSLAYSWYJJ-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN COC[C@H]1CCN(C(=O)[C@H](C)C#N)C1 81063027 571975787 /nfs/dbraw/zinc/97/57/87/571975787.db2.gz BUPIGPAQYYCAMJ-BDAKNGLRSA-N 0 0 196.250 0.641 20 30 ACEDRN CN(C(=O)NCCC#N)C1CC1 336512221 571976597 /nfs/dbraw/zinc/97/65/97/571976597.db2.gz PFVKYEIDMQOILA-UHFFFAOYSA-N 0 0 167.212 0.704 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(CC)OC 233989928 571976614 /nfs/dbraw/zinc/97/66/14/571976614.db2.gz AWGLVAAORYBRFV-WCBMZHEXSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCNC(=O)c1cn(C)nc1CC 220874662 571981619 /nfs/dbraw/zinc/98/16/19/571981619.db2.gz FGNHQGQARFJKAJ-UHFFFAOYSA-N 0 0 191.234 0.346 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H](C)OC 300839108 571981709 /nfs/dbraw/zinc/98/17/09/571981709.db2.gz JERVOUJAOSSRPG-MRVPVSSYSA-N 0 0 180.207 0.007 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H](C)OC 300839109 571982158 /nfs/dbraw/zinc/98/21/58/571982158.db2.gz JERVOUJAOSSRPG-QMMMGPOBSA-N 0 0 180.207 0.007 20 30 ACEDRN C#CCN(CC#N)C(=O)CCCCO 300842024 571982181 /nfs/dbraw/zinc/98/21/81/571982181.db2.gz KAAMZGYGKYZXNA-UHFFFAOYSA-N 0 0 194.234 0.134 20 30 ACEDRN C#CCN(CC#N)C(=O)CCOC 300844063 571983792 /nfs/dbraw/zinc/98/37/92/571983792.db2.gz KGLFRFXGWWCODB-UHFFFAOYSA-N 0 0 180.207 0.008 20 30 ACEDRN C#C[C@H](NCc1cn(C)nn1)C(C)C 300851142 571986422 /nfs/dbraw/zinc/98/64/22/571986422.db2.gz FGSPPEKZPODQDL-JTQLQIEISA-N 0 0 192.266 0.563 20 30 ACEDRN C#CCN(CC#N)C(=O)c1ccon1 300863346 571993123 /nfs/dbraw/zinc/99/31/23/571993123.db2.gz OCSSGVPJSSCSMT-UHFFFAOYSA-N 0 0 189.174 0.274 20 30 ACEDRN N#CCCNC(=O)N[C@H]1CCSC1 260872447 571993894 /nfs/dbraw/zinc/99/38/94/571993894.db2.gz YCRXAHGTEXNSBF-ZETCQYMHSA-N 0 0 199.279 0.705 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)C1CCC1 13887200 571994054 /nfs/dbraw/zinc/99/40/54/571994054.db2.gz RCUPVLDPJMXLBD-SSDOTTSWSA-N 0 0 180.207 0.241 20 30 ACEDRN C#CCN(CC#N)C(=O)CCOCC 300865031 571994401 /nfs/dbraw/zinc/99/44/01/571994401.db2.gz OMLROUKVXZHBQI-UHFFFAOYSA-N 0 0 194.234 0.398 20 30 ACEDRN C[C@H](O)CNN=Cc1ccccn1 393445813 571997973 /nfs/dbraw/zinc/99/79/73/571997973.db2.gz ACJXKZCPAWNWLQ-QMMMGPOBSA-N 0 0 179.223 0.386 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H]1C[C@H]1C 300870780 571998396 /nfs/dbraw/zinc/99/83/96/571998396.db2.gz PQZKFGZIFJTYPO-BDAKNGLRSA-N 0 0 176.219 0.628 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H]1C[C@@H]1C 300870785 571999053 /nfs/dbraw/zinc/99/90/53/571999053.db2.gz PQZKFGZIFJTYPO-IUCAKERBSA-N 0 0 176.219 0.628 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1C 300870784 571999111 /nfs/dbraw/zinc/99/91/11/571999111.db2.gz PQZKFGZIFJTYPO-DTWKUNHWSA-N 0 0 176.219 0.628 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H]1C[C@H]1C 300870788 571999241 /nfs/dbraw/zinc/99/92/41/571999241.db2.gz PQZKFGZIFJTYPO-RKDXNWHRSA-N 0 0 176.219 0.628 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccccn1 393445811 571999402 /nfs/dbraw/zinc/99/94/02/571999402.db2.gz ACJXKZCPAWNWLQ-MRVPVSSYSA-N 0 0 179.223 0.386 20 30 ACEDRN C=CCOC(=O)c1cnn(C)c1N 114094395 571999907 /nfs/dbraw/zinc/99/99/07/571999907.db2.gz ZEXVFFHWFQZMGQ-UHFFFAOYSA-N 0 0 181.195 0.345 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](CF)C1 711511435 571999958 /nfs/dbraw/zinc/99/99/58/571999958.db2.gz XJEGPIZOLQFZAZ-QMMMGPOBSA-N 0 0 169.199 0.828 20 30 ACEDRN C#CC(=O)N1CCC[C@H](CF)C1 711511431 572000123 /nfs/dbraw/zinc/00/01/23/572000123.db2.gz XJEGPIZOLQFZAZ-MRVPVSSYSA-N 0 0 169.199 0.828 20 30 ACEDRN NC(=O)CON=C1CC[C@H]1C1CC1 393449819 572001102 /nfs/dbraw/zinc/00/11/02/572001102.db2.gz VXCJICLSVUONOF-ZETCQYMHSA-N 0 0 182.223 0.664 20 30 ACEDRN NC(=O)CON=C1CC[C@@H]1C1CC1 393449817 572001602 /nfs/dbraw/zinc/00/16/02/572001602.db2.gz VXCJICLSVUONOF-SSDOTTSWSA-N 0 0 182.223 0.664 20 30 ACEDRN CCOCCCC(=O)NO 88242896 572002056 /nfs/dbraw/zinc/00/20/56/572002056.db2.gz LXLQFRAPUZTVHE-UHFFFAOYSA-N 0 0 147.174 0.309 20 30 ACEDRN C#CCOCOc1nc(C)no1 393451250 572004148 /nfs/dbraw/zinc/00/41/48/572004148.db2.gz WZWOZTYFCLCUDB-UHFFFAOYSA-N 0 0 168.152 0.364 20 30 ACEDRN C=CC(=O)N(CCC#N)CCC#N 34627953 572006590 /nfs/dbraw/zinc/00/65/90/572006590.db2.gz IZRNULXWZVWLQG-UHFFFAOYSA-N 0 0 177.207 0.828 20 30 ACEDRN C[C@H](CO)NN=Cc1nccs1 393447857 572008040 /nfs/dbraw/zinc/00/80/40/572008040.db2.gz UMVCVXRDKQSZAV-ZCFIWIBFSA-N 0 0 185.252 0.447 20 30 ACEDRN C[C@@H](CO)NN=Cc1nccs1 393447856 572007866 /nfs/dbraw/zinc/00/78/66/572007866.db2.gz UMVCVXRDKQSZAV-LURJTMIESA-N 0 0 185.252 0.447 20 30 ACEDRN COP(=O)(CC=O)OC 14619352 572010400 /nfs/dbraw/zinc/01/04/00/572010400.db2.gz ZPGGPAAFPDZTLD-UHFFFAOYSA-N 0 0 152.086 0.671 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1cn[nH]n1 82238204 572015459 /nfs/dbraw/zinc/01/54/59/572015459.db2.gz FKWDUUUMJSMZJN-LURJTMIESA-N 0 0 193.210 0.036 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1cn[nH]n1 82238203 572015937 /nfs/dbraw/zinc/01/59/37/572015937.db2.gz FKWDUUUMJSMZJN-ZCFIWIBFSA-N 0 0 193.210 0.036 20 30 ACEDRN Cc1cc(NC(=O)CC#N)n[nH]1 82254862 572017209 /nfs/dbraw/zinc/01/72/09/572017209.db2.gz KMLORVJBYYJPTN-UHFFFAOYSA-N 0 0 164.168 0.570 20 30 ACEDRN CCN(CC#N)C(=O)c1cnns1 82261460 572018865 /nfs/dbraw/zinc/01/88/65/572018865.db2.gz KPEPYUFYXZOJGE-UHFFFAOYSA-N 0 0 196.235 0.524 20 30 ACEDRN C#CCN(CC#N)C(=O)c1ccco1 300884644 572021348 /nfs/dbraw/zinc/02/13/48/572021348.db2.gz SJWWWFVTMBIFHU-UHFFFAOYSA-N 0 0 188.186 0.879 20 30 ACEDRN N#Cc1ncn(C/C=C/Cl)n1 60060274 572024146 /nfs/dbraw/zinc/02/41/46/572024146.db2.gz CLBBXFRONSXDOJ-OWOJBTEDSA-N 0 0 168.587 0.902 20 30 ACEDRN C[C@H]([NH2+]CCCCC#N)C(=O)[O-] 35388166 572024790 /nfs/dbraw/zinc/02/47/90/572024790.db2.gz JXQJSULMKJWIEB-ZETCQYMHSA-N 0 0 170.212 0.743 20 30 ACEDRN Cc1cc(C(=O)NO)no1 88317997 572025135 /nfs/dbraw/zinc/02/51/35/572025135.db2.gz YKOOTAZVQXTFHQ-UHFFFAOYSA-N 0 0 142.114 0.102 20 30 ACEDRN C=CCCC(=O)N1CCCNC(=O)C1 82382793 572025452 /nfs/dbraw/zinc/02/54/52/572025452.db2.gz OBFIMGHESKNCJX-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=CCC(F)(F)C(=O)N[C@H](C)CO 393470226 572025853 /nfs/dbraw/zinc/02/58/53/572025853.db2.gz KBDXNVBHPUHZHL-ZCFIWIBFSA-N 0 0 193.193 0.695 20 30 ACEDRN C#CCNS(=O)(=O)CCC(C)C 82432369 572026340 /nfs/dbraw/zinc/02/63/40/572026340.db2.gz OQQICPHOAZOXOK-UHFFFAOYSA-N 0 0 189.280 0.585 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)c1cn[nH]n1 82425194 572026438 /nfs/dbraw/zinc/02/64/38/572026438.db2.gz OHNVFXNGSHIUFA-ZCFIWIBFSA-N 0 0 193.210 0.179 20 30 ACEDRN C/C=C/C(=O)N(CCC#N)CCOC 82419235 572027039 /nfs/dbraw/zinc/02/70/39/572027039.db2.gz SBYLKHMLIXRJRP-HWKANZROSA-N 0 0 196.250 0.951 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)c1cn[nH]n1 82425193 572027388 /nfs/dbraw/zinc/02/73/88/572027388.db2.gz OHNVFXNGSHIUFA-LURJTMIESA-N 0 0 193.210 0.179 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1ccn[nH]1 234024458 572030381 /nfs/dbraw/zinc/03/03/81/572030381.db2.gz YTJBJPBSGZWIMN-SSDOTTSWSA-N 0 0 177.207 0.551 20 30 ACEDRN C#CCCN1C(=O)N[C@@H](CCC)C1=O 82496743 572028880 /nfs/dbraw/zinc/02/88/80/572028880.db2.gz WEFJRHUXUOLBNG-QMMMGPOBSA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCCSc1n[nH]c(=O)n1CC 82496902 572029464 /nfs/dbraw/zinc/02/94/64/572029464.db2.gz VLTWCSKSOAKRKZ-UHFFFAOYSA-N 0 0 197.263 0.707 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@@H]1CCOC1 234024385 572030118 /nfs/dbraw/zinc/03/01/18/572030118.db2.gz KFKXNPHIFGMFDH-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN C=CCN1CC[N@@H+](C)C[C@@H](C(=O)[O-])C1 219686247 572030425 /nfs/dbraw/zinc/03/04/25/572030425.db2.gz ODLMSMSGJNPQGM-SECBINFHSA-N 0 0 198.266 0.121 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H]1CCOC1 234026503 572031907 /nfs/dbraw/zinc/03/19/07/572031907.db2.gz KFKXNPHIFGMFDH-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](CC)NC(=O)C(C)(C)O 234027845 572032600 /nfs/dbraw/zinc/03/26/00/572032600.db2.gz OAPPVLPWBGWDRW-SSDOTTSWSA-N 0 0 169.224 0.285 20 30 ACEDRN N#CCC[N@@H+](CC(=O)[O-])C1CC1 42547116 572032947 /nfs/dbraw/zinc/03/29/47/572032947.db2.gz FKZQRKJKJJHPAY-UHFFFAOYSA-N 0 0 168.196 0.449 20 30 ACEDRN C#CCN(CCC#N)C1CC1 42548444 572033497 /nfs/dbraw/zinc/03/34/97/572033497.db2.gz NAWNVZKFBRVOGS-UHFFFAOYSA-N 0 0 148.209 0.998 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1=COCCO1 234030444 572035327 /nfs/dbraw/zinc/03/53/27/572035327.db2.gz KUYXRHCXOHHAKE-MRVPVSSYSA-N 0 0 195.218 0.403 20 30 ACEDRN C#C[C@@H](NC(=O)CCOC)C(C)C 300913515 572041401 /nfs/dbraw/zinc/04/14/01/572041401.db2.gz MBBGDNWILLMQEA-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN O=C1N=NCN1N=Cc1cccs1 379377935 572044181 /nfs/dbraw/zinc/04/41/81/572044181.db2.gz ZLVQCMKTTAZCGF-UHFFFAOYSA-N 0 0 194.219 0.927 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1ccnn1C 234037044 572044282 /nfs/dbraw/zinc/04/42/82/572044282.db2.gz RECXAOLLLVMGJB-MRVPVSSYSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CCO[C@@H]1C 234036913 572044465 /nfs/dbraw/zinc/04/44/65/572044465.db2.gz UMCKWXIUPYSAFN-OPRDCNLKSA-N 0 0 195.262 0.939 20 30 ACEDRN CC[C@@H](CC#N)NCC(OC)OC 82534761 572044561 /nfs/dbraw/zinc/04/45/61/572044561.db2.gz CWUBEJRFPKPXPK-QMMMGPOBSA-N 0 0 186.255 0.887 20 30 ACEDRN CC[C@H](CC#N)NCC(OC)OC 82534764 572044584 /nfs/dbraw/zinc/04/45/84/572044584.db2.gz CWUBEJRFPKPXPK-MRVPVSSYSA-N 0 0 186.255 0.887 20 30 ACEDRN CS(=O)(=O)CCSCCC#N 82514274 572044720 /nfs/dbraw/zinc/04/47/20/572044720.db2.gz NEVGREPXEQBJHC-UHFFFAOYSA-N 0 0 193.293 0.678 20 30 ACEDRN C#CCCSCCS(C)(=O)=O 82514532 572045162 /nfs/dbraw/zinc/04/51/62/572045162.db2.gz UYVGUMVOEXBHCJ-UHFFFAOYSA-N 0 0 192.305 0.788 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CCCO1 234035995 572045740 /nfs/dbraw/zinc/04/57/40/572045740.db2.gz TYKAUIUVAMUBRZ-BDAKNGLRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1ccn(C)n1 234036223 572045986 /nfs/dbraw/zinc/04/59/86/572045986.db2.gz UQPHWAQSQVUTIV-MRVPVSSYSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1c[nH]nc1C 234037782 572046532 /nfs/dbraw/zinc/04/65/32/572046532.db2.gz GXPIHJBOUUWNIR-MRVPVSSYSA-N 0 0 191.234 0.860 20 30 ACEDRN Cn1cc(N=NC2CCOC2)cn1 379383581 572047115 /nfs/dbraw/zinc/04/71/15/572047115.db2.gz LAIPXDIMJRYMCU-UHFFFAOYSA-N 0 0 180.211 0.608 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cn(C)cn1 234037544 572047063 /nfs/dbraw/zinc/04/70/63/572047063.db2.gz DRDAHYJSLAYPEI-MRVPVSSYSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cn[nH]c1 234037724 572047563 /nfs/dbraw/zinc/04/75/63/572047563.db2.gz LPCQUBIBRLCJRY-MRVPVSSYSA-N 0 0 177.207 0.551 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCCCO 235068365 572047745 /nfs/dbraw/zinc/04/77/45/572047745.db2.gz PRZPIKAXMVYTBK-ZETCQYMHSA-N 0 0 170.212 0.035 20 30 ACEDRN c1coc(CN=Nc2nc[nH]n2)c1 379382968 572048746 /nfs/dbraw/zinc/04/87/46/572048746.db2.gz JRGFOLVOMDKUKY-UHFFFAOYSA-N 0 0 177.167 0.844 20 30 ACEDRN C[C@@H]1C[N@H+](CCCC#N)C[C@@H]1C(=O)[O-] 82557855 572048799 /nfs/dbraw/zinc/04/87/99/572048799.db2.gz ZRVCIGBKFDOIOU-BDAKNGLRSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@H]1C[N@H+](CCCC#N)C[C@@H]1C(=O)[O-] 82557856 572048851 /nfs/dbraw/zinc/04/88/51/572048851.db2.gz ZRVCIGBKFDOIOU-IUCAKERBSA-N 0 0 196.250 0.943 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H](C)OC 233293568 572049299 /nfs/dbraw/zinc/04/92/99/572049299.db2.gz FUWRWCPVMZXFOY-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN C=CCNN=Cc1cnn(C)c1 393338949 572049767 /nfs/dbraw/zinc/04/97/67/572049767.db2.gz QXKCUSNCDWVNTQ-UHFFFAOYSA-N 0 0 164.212 0.530 20 30 ACEDRN C#CCN(CC#N)C(=O)CCC(C)=O 300921297 572050190 /nfs/dbraw/zinc/05/01/90/572050190.db2.gz ZOAMGBRCRHFRSU-UHFFFAOYSA-N 0 0 192.218 0.341 20 30 ACEDRN C#C[C@H](CC)NC(=O)COC 234039409 572050638 /nfs/dbraw/zinc/05/06/38/572050638.db2.gz WSLQHSDYPZGEMJ-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnccn1 234038951 572054845 /nfs/dbraw/zinc/05/48/45/572054845.db2.gz SWYSORXPDADVGP-MRVPVSSYSA-N 0 0 189.218 0.618 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnns1 234039229 572055515 /nfs/dbraw/zinc/05/55/15/572055515.db2.gz LIIPVVZQLWYDHS-ZCFIWIBFSA-N 0 0 195.247 0.680 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnn(C)c1 234039114 572055531 /nfs/dbraw/zinc/05/55/31/572055531.db2.gz LCUPPRMOENIYEH-SECBINFHSA-N 0 0 191.234 0.562 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C(=O)OCC 233683206 572063339 /nfs/dbraw/zinc/06/33/39/572063339.db2.gz OPDVPMVHFCAQDG-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN COCC#CCOC(C)=O 34201724 572064039 /nfs/dbraw/zinc/06/40/39/572064039.db2.gz JNHFKFCWOWUSBX-UHFFFAOYSA-N 0 0 142.154 0.199 20 30 ACEDRN C/C(=C\C(=O)[O-])CN(C)CCC#N 82604359 572064865 /nfs/dbraw/zinc/06/48/65/572064865.db2.gz FLOXWIKLOSFDQA-SOFGYWHQSA-N 0 0 182.223 0.863 20 30 ACEDRN C#CC(=O)N[C@@H](CC(C)C)C(=O)OC 36816058 572065740 /nfs/dbraw/zinc/06/57/40/572065740.db2.gz ZELNEORTXBVIFH-QMMMGPOBSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CCOC(=O)CCC(C)=O 219457404 572072841 /nfs/dbraw/zinc/07/28/41/572072841.db2.gz INILFMUCOVHKCK-UHFFFAOYSA-N 0 0 154.165 0.532 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@@H](OC)C1 233830270 572073113 /nfs/dbraw/zinc/07/31/13/572073113.db2.gz JRRLTDRSOSCJNV-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CCNC(=O)Cn1ccnc1CC 82615403 572073527 /nfs/dbraw/zinc/07/35/27/572073527.db2.gz CMAHLELASXXHIO-UHFFFAOYSA-N 0 0 191.234 0.195 20 30 ACEDRN C#C[C@H](CC)Nc1nccn(C)c1=O 234041715 572096011 /nfs/dbraw/zinc/09/60/11/572096011.db2.gz SMGAGGXJMSVATR-MRVPVSSYSA-N 0 0 191.234 0.604 20 30 ACEDRN C#CCN(CC#N)C(=O)OC 34596337 572097312 /nfs/dbraw/zinc/09/73/12/572097312.db2.gz UAUQFHXAGQCNQG-UHFFFAOYSA-N 0 0 152.153 0.212 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CCCO1 234045338 572098797 /nfs/dbraw/zinc/09/87/97/572098797.db2.gz TYKAUIUVAMUBRZ-RKDXNWHRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CCO[C@@H]1C 234045950 572100094 /nfs/dbraw/zinc/10/00/94/572100094.db2.gz UMCKWXIUPYSAFN-BBBLOLIVSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CO[C@@H](C)C1 234046979 572102511 /nfs/dbraw/zinc/10/25/11/572102511.db2.gz ZQSFXSAYTVKRQR-IVZWLZJFSA-N 0 0 195.262 0.939 20 30 ACEDRN C=C[C@H](C(=O)[O-])N(C)CCC#N 300939353 572107477 /nfs/dbraw/zinc/10/74/77/572107477.db2.gz DDNYKUHCOOMSEH-SSDOTTSWSA-N 0 0 168.196 0.471 20 30 ACEDRN C=C[C@@H](C(=O)[O-])N(C)CCC#N 300939356 572109223 /nfs/dbraw/zinc/10/92/23/572109223.db2.gz DDNYKUHCOOMSEH-ZETCQYMHSA-N 0 0 168.196 0.471 20 30 ACEDRN C#C[C@H](CC)NS(=O)(=O)CC 234056593 572109667 /nfs/dbraw/zinc/10/96/67/572109667.db2.gz PCKFPUJIOMIGFN-SSDOTTSWSA-N 0 0 175.253 0.338 20 30 ACEDRN COCC[S@](=O)CCCC#N 82789103 572110958 /nfs/dbraw/zinc/11/09/58/572110958.db2.gz WIZPIEKTNOUNGY-NSHDSACASA-N 0 0 175.253 0.685 20 30 ACEDRN COCC[S@@](=O)CCCC#N 82789101 572111019 /nfs/dbraw/zinc/11/10/19/572111019.db2.gz WIZPIEKTNOUNGY-LLVKDONJSA-N 0 0 175.253 0.685 20 30 ACEDRN C#C[C@@H](NC(=O)COCC)C(C)C 300944835 572113620 /nfs/dbraw/zinc/11/36/20/572113620.db2.gz PBFCNXHABIVPLN-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CCC[C@H]1OC)C(=O)[O-] 300944224 572114263 /nfs/dbraw/zinc/11/42/63/572114263.db2.gz DXKFKCKMMBCUSH-DJLDLDEBSA-N 0 0 199.250 0.783 20 30 ACEDRN C#CC(C)(C)NC(=O)C#CC 17684864 572114272 /nfs/dbraw/zinc/11/42/72/572114272.db2.gz YPNZBCQXNOTJRN-UHFFFAOYSA-N 0 0 149.193 0.538 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](COC)C1 300945943 572117096 /nfs/dbraw/zinc/11/70/96/572117096.db2.gz FHKUXYPHCATINY-BDAKNGLRSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](COC)C1 300945965 572117646 /nfs/dbraw/zinc/11/76/46/572117646.db2.gz FHKUXYPHCATINY-RKDXNWHRSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](COC)C1 300945950 572118748 /nfs/dbraw/zinc/11/87/48/572118748.db2.gz FHKUXYPHCATINY-DTWKUNHWSA-N 0 0 199.250 0.594 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](COC)C1 300945958 572118963 /nfs/dbraw/zinc/11/89/63/572118963.db2.gz FHKUXYPHCATINY-IUCAKERBSA-N 0 0 199.250 0.594 20 30 ACEDRN C#C[C@@H](NCc1ncnn1C)C(C)C 300950868 572129461 /nfs/dbraw/zinc/12/94/61/572129461.db2.gz PRFGDUDAZZQPBR-SECBINFHSA-N 0 0 192.266 0.563 20 30 ACEDRN C#CC(C)(C)NC(=O)CCOC 69679980 572133863 /nfs/dbraw/zinc/13/38/63/572133863.db2.gz UQIQVVGFBGOSQS-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CC(C)(C)NC(=O)CCOCC 69680484 572134252 /nfs/dbraw/zinc/13/42/52/572134252.db2.gz RVZPJHWTUSNNCP-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CO[C@H](C)C1 300399617 572135569 /nfs/dbraw/zinc/13/55/69/572135569.db2.gz ZQSFXSAYTVKRQR-OPRDCNLKSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CO[C@H](C)C1 300399616 572136094 /nfs/dbraw/zinc/13/60/94/572136094.db2.gz ZQSFXSAYTVKRQR-KXUCPTDWSA-N 0 0 195.262 0.939 20 30 ACEDRN CN(Cc1cn[nH]c1)C(=O)CC#N 69763700 572144046 /nfs/dbraw/zinc/14/40/46/572144046.db2.gz BQSWMRKXUKVWKZ-UHFFFAOYSA-N 0 0 178.195 0.282 20 30 ACEDRN C#CC(=O)NCCC(C)(C)OC 711836218 572159313 /nfs/dbraw/zinc/15/93/13/572159313.db2.gz QOXMYWZGNPGBJO-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN CC(C)C=NNS(=O)(=O)C(C)C 393346569 572169129 /nfs/dbraw/zinc/16/91/29/572169129.db2.gz DRQIICLWMVGQFM-UHFFFAOYSA-N 0 0 192.284 0.956 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CCO[C@H]1C 300399381 572176282 /nfs/dbraw/zinc/17/62/82/572176282.db2.gz UMCKWXIUPYSAFN-AEJSXWLSSA-N 0 0 195.262 0.939 20 30 ACEDRN CC[C@H](O)CN(C)CCC#N 37688876 572176370 /nfs/dbraw/zinc/17/63/70/572176370.db2.gz NUBXYDTZDVEVND-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN C#CCN(CC#N)C(=O)C=C(C)C 300961707 572178097 /nfs/dbraw/zinc/17/80/97/572178097.db2.gz VMTVPGFJKALBNK-UHFFFAOYSA-N 0 0 176.219 0.938 20 30 ACEDRN N#CCC(=O)NCCc1cccnc1 37718491 572182913 /nfs/dbraw/zinc/18/29/13/572182913.db2.gz YOKBCSFFKKDKMM-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN C#CCC[NH+](CCOC)CCOC 70159603 572183416 /nfs/dbraw/zinc/18/34/16/572183416.db2.gz VRNUEJPOENRPMR-UHFFFAOYSA-N 0 0 185.267 0.605 20 30 ACEDRN C#C[C@@H](C)[C@@H](C)O 35784002 572183851 /nfs/dbraw/zinc/18/38/51/572183851.db2.gz XDOPNIVXURPUJZ-PHDIDXHHSA-N 0 0 98.145 0.637 20 30 ACEDRN C#C[C@H](C)[C@@H](C)O 35783999 572184376 /nfs/dbraw/zinc/18/43/76/572184376.db2.gz XDOPNIVXURPUJZ-NTSWFWBYSA-N 0 0 98.145 0.637 20 30 ACEDRN Cc1ccoc1C(=O)NO 19509665 572186214 /nfs/dbraw/zinc/18/62/14/572186214.db2.gz SDRCVVRKWPPEJI-UHFFFAOYSA-N 0 0 141.126 0.707 20 30 ACEDRN OCCCNN=Cc1ccc[nH]1 393349112 572187515 /nfs/dbraw/zinc/18/75/15/572187515.db2.gz QDZWFDISYGDAFP-UHFFFAOYSA-N 0 0 167.212 0.321 20 30 ACEDRN C#CCOCCc1nnc(C)o1 393349804 572191697 /nfs/dbraw/zinc/19/16/97/572191697.db2.gz PFDLBJCDFHYILA-UHFFFAOYSA-N 0 0 166.180 0.570 20 30 ACEDRN C#CCNc1ccc(-n2cnnn2)cc1 70184401 572192277 /nfs/dbraw/zinc/19/22/77/572192277.db2.gz LAYSFPWTUOSYAE-UHFFFAOYSA-N 0 0 199.217 0.707 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(O)CC 234090873 572195622 /nfs/dbraw/zinc/19/56/22/572195622.db2.gz VOPGJHSRVLUJHB-VIFPVBQESA-N 0 0 169.224 0.287 20 30 ACEDRN CCOCC(=O)N1CCC(C#N)CC1 70212661 572197595 /nfs/dbraw/zinc/19/75/95/572197595.db2.gz DJPSGJQXVJTCNX-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CCOC(=O)CN1CCC(C#N)CC1 70212650 572198895 /nfs/dbraw/zinc/19/88/95/572198895.db2.gz JQEWUBVCFSXRLQ-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C=CCNS(=O)(=O)N(C)C(C)C 70226815 572200193 /nfs/dbraw/zinc/20/01/93/572200193.db2.gz MYYXWIGGZXPAFQ-UHFFFAOYSA-N 0 0 192.284 0.347 20 30 ACEDRN CC#CCOC(=O)CSCC#N 393350580 572200322 /nfs/dbraw/zinc/20/03/22/572200322.db2.gz RZDVICXXXGDPSC-UHFFFAOYSA-N 0 0 183.232 0.810 20 30 ACEDRN C#CCN1CCN(C(=O)CCC)CC1 70227684 572202063 /nfs/dbraw/zinc/20/20/63/572202063.db2.gz VNEONGYQDFEYOL-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN C=CCNC(=O)/C=C/c1cnn(C)c1 70224143 572203149 /nfs/dbraw/zinc/20/31/49/572203149.db2.gz ZPRBLCFGQIPZFS-SNAWJCMRSA-N 0 0 191.234 0.736 20 30 ACEDRN CN(CCC#N)[C@H]1CCOC1=O 19834234 572203338 /nfs/dbraw/zinc/20/33/38/572203338.db2.gz SVNMYNCAOASJSY-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN CN(CCC#N)[C@H]1CCCCNC1=O 19834225 572203803 /nfs/dbraw/zinc/20/38/03/572203803.db2.gz MZMFEBRPOIFMKG-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CN(CCC#N)[C@@H]1CCOC1=O 19834233 572204013 /nfs/dbraw/zinc/20/40/13/572204013.db2.gz SVNMYNCAOASJSY-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN C=CCNC(=O)COc1cc(C)on1 70224579 572204250 /nfs/dbraw/zinc/20/42/50/572204250.db2.gz HPJONHPIEJKBSX-UHFFFAOYSA-N 0 0 196.206 0.664 20 30 ACEDRN CN(CCC#N)[C@@H]1CCCCNC1=O 19834224 572204435 /nfs/dbraw/zinc/20/44/35/572204435.db2.gz MZMFEBRPOIFMKG-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN C[C@H](O)COC(=O)CCCC#N 393351047 572205080 /nfs/dbraw/zinc/20/50/80/572205080.db2.gz UCRINPWLFDQCFU-ZETCQYMHSA-N 0 0 171.196 0.604 20 30 ACEDRN C[C@H](C#N)OCCn1cccn1 393352006 572205163 /nfs/dbraw/zinc/20/51/63/572205163.db2.gz XVLJAPLKJINFIQ-MRVPVSSYSA-N 0 0 165.196 0.812 20 30 ACEDRN C[C@@H](C#N)OCCn1cccn1 393352007 572205550 /nfs/dbraw/zinc/20/55/50/572205550.db2.gz XVLJAPLKJINFIQ-QMMMGPOBSA-N 0 0 165.196 0.812 20 30 ACEDRN C#CC(=O)NCCC(C)(C)CO 386262953 572216992 /nfs/dbraw/zinc/21/69/92/572216992.db2.gz KUROHTMSINLFFN-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN C#CCNC(=O)[C@H](O)c1ccccc1 220986978 572218023 /nfs/dbraw/zinc/21/80/23/572218023.db2.gz YYLZGGSPSZQPDG-SNVBAGLBSA-N 0 0 189.214 0.469 20 30 ACEDRN C=C(C)CCNC(=O)c1cnn(C)n1 687796238 572218449 /nfs/dbraw/zinc/21/84/49/572218449.db2.gz ACDIQSWKHPKLPI-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C#CCNC(=O)[C@@H](O)c1ccccc1 220987052 572218540 /nfs/dbraw/zinc/21/85/40/572218540.db2.gz YYLZGGSPSZQPDG-JTQLQIEISA-N 0 0 189.214 0.469 20 30 ACEDRN C#C[C@H](NC(=O)CCCCO)C(C)C 300982592 572218850 /nfs/dbraw/zinc/21/88/50/572218850.db2.gz ULLFSNSDMUOYAU-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCSCC(=O)NC(C)C 300767300 572219730 /nfs/dbraw/zinc/21/97/30/572219730.db2.gz OZASFGVMLUQWIO-UHFFFAOYSA-N 0 0 171.265 0.877 20 30 ACEDRN C#C[C@@H](NC(=O)CCCCO)C(C)C 300982597 572219936 /nfs/dbraw/zinc/21/99/36/572219936.db2.gz ULLFSNSDMUOYAU-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N[C@](C)(CC)CO 234116228 572221148 /nfs/dbraw/zinc/22/11/48/572221148.db2.gz JKYCYZNNKJRMIA-SECBINFHSA-N 0 0 169.224 0.287 20 30 ACEDRN C=C[C@@H]([NH2+]CC[C@H]1CCCO1)C(=O)[O-] 300991074 572227901 /nfs/dbraw/zinc/22/79/01/572227901.db2.gz FXEOWLKMQAMCFR-RKDXNWHRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H]([NH2+]CC[C@H]1CCCO1)C(=O)[O-] 300991071 572229670 /nfs/dbraw/zinc/22/96/70/572229670.db2.gz FXEOWLKMQAMCFR-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C[S@](=O)CCN(CC#N)C1CC1 687822701 572230473 /nfs/dbraw/zinc/23/04/73/572230473.db2.gz ZZTIATVVWFTRFU-LBPRGKRZSA-N 0 0 186.280 0.353 20 30 ACEDRN C#CCNC(=O)CCn1ccnc1 41639344 572230715 /nfs/dbraw/zinc/23/07/15/572230715.db2.gz LHDWIOOCLNUMGF-UHFFFAOYSA-N 0 0 177.207 0.023 20 30 ACEDRN C[S@@](=O)CCN(CC#N)C1CC1 687822700 572231671 /nfs/dbraw/zinc/23/16/71/572231671.db2.gz ZZTIATVVWFTRFU-GFCCVEGCSA-N 0 0 186.280 0.353 20 30 ACEDRN CC(C)(CO)Cn1cnc(C#N)n1 687713479 572232034 /nfs/dbraw/zinc/23/20/34/572232034.db2.gz CGCVTEKWXKIEBT-UHFFFAOYSA-N 0 0 180.211 0.168 20 30 ACEDRN C#CCN(CCC)CC(=O)N(C)C 42267616 572234752 /nfs/dbraw/zinc/23/47/52/572234752.db2.gz NAHZWUVSXHBRAA-UHFFFAOYSA-N 0 0 182.267 0.420 20 30 ACEDRN C#CCN(CCC)CC(=O)NC 42267512 572234918 /nfs/dbraw/zinc/23/49/18/572234918.db2.gz ZEDJERDFCAOTJT-UHFFFAOYSA-N 0 0 168.240 0.078 20 30 ACEDRN CN(C(=O)CC#N)C1CC1 21410857 572245552 /nfs/dbraw/zinc/24/55/52/572245552.db2.gz SHQNSDLXABUWGV-UHFFFAOYSA-N 0 0 138.170 0.521 20 30 ACEDRN CN(CCC#N)CCC(=O)[O-] 21512445 572246911 /nfs/dbraw/zinc/24/69/11/572246911.db2.gz JKASEHHBUSKRNN-UHFFFAOYSA-N 0 0 156.185 0.307 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)NC1CC1 48173919 572248417 /nfs/dbraw/zinc/24/84/17/572248417.db2.gz WMDYABBBVGBNHF-SSDOTTSWSA-N 0 0 181.239 0.950 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)NC1CC1 48173922 572248552 /nfs/dbraw/zinc/24/85/52/572248552.db2.gz WMDYABBBVGBNHF-ZETCQYMHSA-N 0 0 181.239 0.950 20 30 ACEDRN C#CCN(C)Cc1ccn(C)n1 687714808 572250317 /nfs/dbraw/zinc/25/03/17/572250317.db2.gz RJLXVMCFMYBIRU-UHFFFAOYSA-N 0 0 163.224 0.485 20 30 ACEDRN C[C@H](C(=O)[O-])[N@H+](C)CCC#N 21788336 572251678 /nfs/dbraw/zinc/25/16/78/572251678.db2.gz NBRMBXTZZWIMFX-ZCFIWIBFSA-N 0 0 156.185 0.305 20 30 ACEDRN CC#CCOC(=O)C[S@](=O)CC 307975376 572326352 /nfs/dbraw/zinc/32/63/52/572326352.db2.gz KLJMPWWETQVSCL-GFCCVEGCSA-N 0 0 188.248 0.322 20 30 ACEDRN CC#CCOC(=O)C[S@@](=O)CC 307975377 572327360 /nfs/dbraw/zinc/32/73/60/572327360.db2.gz KLJMPWWETQVSCL-LBPRGKRZSA-N 0 0 188.248 0.322 20 30 ACEDRN CC[C@H](CO)C(=O)NCCC#N 307975095 572327342 /nfs/dbraw/zinc/32/73/42/572327342.db2.gz KGOJRBDZHQRMRT-SSDOTTSWSA-N 0 0 170.212 0.035 20 30 ACEDRN CON=CC(=O)NCC=C(C)C 307976029 572327480 /nfs/dbraw/zinc/32/74/80/572327480.db2.gz LCWSIUGOCFTAIQ-UHFFFAOYSA-N 0 0 170.212 0.701 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)C1 300937102 572328326 /nfs/dbraw/zinc/32/83/26/572328326.db2.gz CWOOYXKZZPPQBY-SFYZADRCSA-N 0 0 185.223 0.082 20 30 ACEDRN C=C(Cl)CNC(=O)NCCOC 307976940 572328330 /nfs/dbraw/zinc/32/83/30/572328330.db2.gz LYINDZJYMNMIPX-UHFFFAOYSA-N 0 0 192.646 0.685 20 30 ACEDRN Cn1cncc1C(=O)NCCC#N 236074896 572326304 /nfs/dbraw/zinc/32/63/04/572326304.db2.gz JXOJHZKTMYWRHO-UHFFFAOYSA-N 0 0 178.195 0.064 20 30 ACEDRN CON=C(N)[C@H](C)OCC(C)C 307975736 572326649 /nfs/dbraw/zinc/32/66/49/572326649.db2.gz KSTAYHZNYBVAFC-ZETCQYMHSA-N 0 0 174.244 0.966 20 30 ACEDRN CC[C@@H](CO)C(=O)NCCC#N 307975096 572326659 /nfs/dbraw/zinc/32/66/59/572326659.db2.gz KGOJRBDZHQRMRT-ZETCQYMHSA-N 0 0 170.212 0.035 20 30 ACEDRN CON=C(N)[C@@H](C)OCC(C)C 307975735 572326892 /nfs/dbraw/zinc/32/68/92/572326892.db2.gz KSTAYHZNYBVAFC-SSDOTTSWSA-N 0 0 174.244 0.966 20 30 ACEDRN C#CCCn1cnc2c(c1=O)CCC2 307042611 572327046 /nfs/dbraw/zinc/32/70/46/572327046.db2.gz SCRBAZUGXBJIQK-UHFFFAOYSA-N 0 0 188.230 0.755 20 30 ACEDRN C#CCNc1ncncc1C(=O)OC 300908711 572327726 /nfs/dbraw/zinc/32/77/26/572327726.db2.gz OMMXMERKHAZYLV-UHFFFAOYSA-N 0 0 191.190 0.308 20 30 ACEDRN C#CCNC(=O)C(C)(C)COC 307976898 572327947 /nfs/dbraw/zinc/32/79/47/572327947.db2.gz LVNGLESFTPOTKI-UHFFFAOYSA-N 0 0 169.224 0.408 20 30 ACEDRN C#C[C@H](C)N(C)Cc1cn[nH]c1 307046910 572328835 /nfs/dbraw/zinc/32/88/35/572328835.db2.gz ZCZLEAVSVWDHBX-QMMMGPOBSA-N 0 0 163.224 0.863 20 30 ACEDRN C#CC(C)(C)NC(=O)CC(C)(C)O 307099650 572328928 /nfs/dbraw/zinc/32/89/28/572328928.db2.gz SAFFYHMOSCQUDR-UHFFFAOYSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCONC(=O)CCC(C)=O 307979141 572329528 /nfs/dbraw/zinc/32/95/28/572329528.db2.gz NPAOULRDNYZQRP-UHFFFAOYSA-N 0 0 169.180 0.037 20 30 ACEDRN N#CCC[NH2+]CCCCC(=O)[O-] 238626839 572329686 /nfs/dbraw/zinc/32/96/86/572329686.db2.gz ZEKVPWMXHTVYKX-UHFFFAOYSA-N 0 0 170.212 0.745 20 30 ACEDRN CN(CC#N)CC[C@@H]1CCOC1 307979476 572329848 /nfs/dbraw/zinc/32/98/48/572329848.db2.gz NUHGFWMRXLKLSV-SECBINFHSA-N 0 0 168.240 0.868 20 30 ACEDRN CN(CC#N)CC[C@H]1CCOC1 307979477 572330924 /nfs/dbraw/zinc/33/09/24/572330924.db2.gz NUHGFWMRXLKLSV-VIFPVBQESA-N 0 0 168.240 0.868 20 30 ACEDRN C#CCCOc1coc(CO)cc1=O 86880190 572331182 /nfs/dbraw/zinc/33/11/82/572331182.db2.gz AGHKPNRJLJWEGX-UHFFFAOYSA-N 0 0 194.186 0.534 20 30 ACEDRN N#CCCNC(=O)C[C@@H]1CCCO1 88262096 572331551 /nfs/dbraw/zinc/33/15/51/572331551.db2.gz IQFBLYIZJMFPEN-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCCNC(=O)C[C@H]1CCCO1 88262093 572333211 /nfs/dbraw/zinc/33/32/11/572333211.db2.gz IQFBLYIZJMFPEN-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN CCO[C@@H](C)C(=O)NCCC#N 307980805 572332219 /nfs/dbraw/zinc/33/22/19/572332219.db2.gz OPNAULFEQUNXHW-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN C#CCNC(=O)CCn1cccc1 238635982 572332427 /nfs/dbraw/zinc/33/24/27/572332427.db2.gz NETQQZXYDHRVJP-UHFFFAOYSA-N 0 0 176.219 0.628 20 30 ACEDRN CO[C@@H](C(=O)OCC#N)C(C)C 307979263 572332689 /nfs/dbraw/zinc/33/26/89/572332689.db2.gz NTCDUHKPNOUBBV-SSDOTTSWSA-N 0 0 171.196 0.724 20 30 ACEDRN CCO[C@H](C)C(=O)NCCC#N 307980804 572332929 /nfs/dbraw/zinc/33/29/29/572332929.db2.gz OPNAULFEQUNXHW-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1ncnn1C 307112549 572333043 /nfs/dbraw/zinc/33/30/43/572333043.db2.gz MCKOQZVICOLJJI-MRVPVSSYSA-N 0 0 178.239 0.269 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](C)O)C(C)(C)C 307100369 572333548 /nfs/dbraw/zinc/33/35/48/572333548.db2.gz SVFZOBYLJYUQSN-HTQZYQBOSA-N 0 0 183.251 0.531 20 30 ACEDRN CO[C@H](C(=O)OCC#N)C(C)C 307979264 572333943 /nfs/dbraw/zinc/33/39/43/572333943.db2.gz NTCDUHKPNOUBBV-ZETCQYMHSA-N 0 0 171.196 0.724 20 30 ACEDRN COC[C@@H](C#N)OC(=O)C1CC1 307981271 572335856 /nfs/dbraw/zinc/33/58/56/572335856.db2.gz OVBXGQQEHCHYTN-SSDOTTSWSA-N 0 0 169.180 0.478 20 30 ACEDRN C=CC[C@]1(C=O)CCS(=O)(=O)C1 306364747 572335909 /nfs/dbraw/zinc/33/59/09/572335909.db2.gz BFACLRJLBQMACN-MRVPVSSYSA-N 0 0 188.248 0.566 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)OCC 307982136 572336848 /nfs/dbraw/zinc/33/68/48/572336848.db2.gz PKMSCLOMPGMBBX-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN COC[C@H](C#N)OC(=O)C1CC1 307981274 572338565 /nfs/dbraw/zinc/33/85/65/572338565.db2.gz OVBXGQQEHCHYTN-ZETCQYMHSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CCCS(=O)(=O)N[C@@H](C)CC 307983250 572339304 /nfs/dbraw/zinc/33/93/04/572339304.db2.gz QBSFDWHWUCJWMV-QMMMGPOBSA-N 0 0 189.280 0.728 20 30 ACEDRN CON=CC1(OC)CCOCC1 307982493 572339482 /nfs/dbraw/zinc/33/94/82/572339482.db2.gz POZOMJZWJJKVPF-UHFFFAOYSA-N 0 0 173.212 0.814 20 30 ACEDRN C#CCN(C1CC1)S(=O)(=O)CC 307982523 572339616 /nfs/dbraw/zinc/33/96/16/572339616.db2.gz PPLVIZWJRKMTAF-UHFFFAOYSA-N 0 0 187.264 0.434 20 30 ACEDRN C#CCN(C)C(=O)CCCC#N 307983128 572339636 /nfs/dbraw/zinc/33/96/36/572339636.db2.gz PYIFRUMPSSLPSQ-UHFFFAOYSA-N 0 0 164.208 0.772 20 30 ACEDRN C#CCCCNC(=O)N(C)OC 307982543 572339700 /nfs/dbraw/zinc/33/97/00/572339700.db2.gz PQCKPKGFNBALBJ-UHFFFAOYSA-N 0 0 170.212 0.603 20 30 ACEDRN C#CCNC(=S)N[C@@H](C)COC 307982354 572339746 /nfs/dbraw/zinc/33/97/46/572339746.db2.gz PLEHOJCKZLUBFX-ZETCQYMHSA-N 0 0 186.280 0.119 20 30 ACEDRN C#CCNC(=O)[C@@H](OC)C(C)C 307982351 572340451 /nfs/dbraw/zinc/34/04/51/572340451.db2.gz PLBBJTFNPISRHI-QMMMGPOBSA-N 0 0 169.224 0.407 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1csnn1 307197584 572340821 /nfs/dbraw/zinc/34/08/21/572340821.db2.gz WHRJVKNLRVCFQX-ZCFIWIBFSA-N 0 0 195.247 0.632 20 30 ACEDRN C#CCCS(=O)(=O)N[C@H](C)CC 307983248 572340939 /nfs/dbraw/zinc/34/09/39/572340939.db2.gz QBSFDWHWUCJWMV-MRVPVSSYSA-N 0 0 189.280 0.728 20 30 ACEDRN C#CCONC(=O)C1(CC)CC1 307982371 572341364 /nfs/dbraw/zinc/34/13/64/572341364.db2.gz PLGBQLLRFXYRAF-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN C#CCNC(=S)N[C@H](C)COC 307982353 572341577 /nfs/dbraw/zinc/34/15/77/572341577.db2.gz PLEHOJCKZLUBFX-SSDOTTSWSA-N 0 0 186.280 0.119 20 30 ACEDRN C#CCNC(=O)[C@H](OC)C(C)C 307982349 572341667 /nfs/dbraw/zinc/34/16/67/572341667.db2.gz PLBBJTFNPISRHI-MRVPVSSYSA-N 0 0 169.224 0.407 20 30 ACEDRN CO[C@@H](C)C(=O)OCCCC#N 307979920 572342240 /nfs/dbraw/zinc/34/22/40/572342240.db2.gz OCAJDCNBBKVUNW-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN CON=CC(=O)NC[C@@H](C)SC 307980213 572342952 /nfs/dbraw/zinc/34/29/52/572342952.db2.gz OIPXIHDJQULOQI-ZCFIWIBFSA-N 0 0 190.268 0.486 20 30 ACEDRN C#Cc1ccc(C(=O)N(C)C)nc1 307137821 572343068 /nfs/dbraw/zinc/34/30/68/572343068.db2.gz YBYVSKFORJDJKQ-UHFFFAOYSA-N 0 0 174.203 0.765 20 30 ACEDRN C=C(CO)C(=O)N(C)CC1CC1 307980161 572343673 /nfs/dbraw/zinc/34/36/73/572343673.db2.gz OFFLQCMKSGKQCF-UHFFFAOYSA-N 0 0 169.224 0.403 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](O)C(C)(C)C 307145935 572343877 /nfs/dbraw/zinc/34/38/77/572343877.db2.gz NBPVMKBEFAAWIH-SFYZADRCSA-N 0 0 183.251 0.531 20 30 ACEDRN N#C[C@@H]1COCCN1C/C=C\Cl 388436060 572344563 /nfs/dbraw/zinc/34/45/63/572344563.db2.gz QAUGVTQVIKEXNY-SLYZXXNYSA-N 0 0 186.642 0.963 20 30 ACEDRN N#C[C@H]1COCCN1C/C=C\Cl 388436047 572344755 /nfs/dbraw/zinc/34/47/55/572344755.db2.gz QAUGVTQVIKEXNY-JQSQLHRZSA-N 0 0 186.642 0.963 20 30 ACEDRN CO[C@H](C)C(=O)OCCCC#N 307979919 572344817 /nfs/dbraw/zinc/34/48/17/572344817.db2.gz OCAJDCNBBKVUNW-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN CC#CC(=O)NN1CCCCC1 307177965 572344964 /nfs/dbraw/zinc/34/49/64/572344964.db2.gz YANYYAGVRLMTTE-UHFFFAOYSA-N 0 0 166.224 0.527 20 30 ACEDRN C#CCOC(=O)CO[C@H](C)CC 307990293 572346280 /nfs/dbraw/zinc/34/62/80/572346280.db2.gz SQYCFAPYHWDHEA-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCOC(=O)CO[C@@H](C)CC 307990294 572346376 /nfs/dbraw/zinc/34/63/76/572346376.db2.gz SQYCFAPYHWDHEA-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN COCCON=Cc1cc[nH]n1 307989810 572347153 /nfs/dbraw/zinc/34/71/53/572347153.db2.gz SPBNNDKUSNJTLS-UHFFFAOYSA-N 0 0 169.184 0.407 20 30 ACEDRN C#CC(=O)N(CC=C)CCOC 307984857 572347409 /nfs/dbraw/zinc/34/74/09/572347409.db2.gz QTHVMCGRZAGRCJ-UHFFFAOYSA-N 0 0 167.208 0.281 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCc1ncc[nH]1 128725736 572347415 /nfs/dbraw/zinc/34/74/15/572347415.db2.gz RIGNQNJYWHUBRB-ZETCQYMHSA-N 0 0 192.222 0.228 20 30 ACEDRN C#CCN(C(=S)NCC)C1CC1 307990261 572347551 /nfs/dbraw/zinc/34/75/51/572347551.db2.gz SQRSDQLPTCGJFD-UHFFFAOYSA-N 0 0 182.292 0.978 20 30 ACEDRN C=CCCCC(=O)N(C)CCO 307984361 572347704 /nfs/dbraw/zinc/34/77/04/572347704.db2.gz QMIYYTYXYSNDDI-UHFFFAOYSA-N 0 0 171.240 0.793 20 30 ACEDRN C#CCN(CC)[C@H](C)C(=O)OC 307984327 572347803 /nfs/dbraw/zinc/34/78/03/572347803.db2.gz QMCAWWHBHWZYQK-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C=CCOC(=O)COCCOC 307989824 572347994 /nfs/dbraw/zinc/34/79/94/572347994.db2.gz SPNBUKXAMRFXBA-UHFFFAOYSA-N 0 0 174.196 0.379 20 30 ACEDRN C[C@H](C#N)C(=O)NCCc1ncc[nH]1 128725960 572348237 /nfs/dbraw/zinc/34/82/37/572348237.db2.gz RIGNQNJYWHUBRB-SSDOTTSWSA-N 0 0 192.222 0.228 20 30 ACEDRN CON=CC(=O)NC1CC=CC1 307984414 572348647 /nfs/dbraw/zinc/34/86/47/572348647.db2.gz QNODHYWWUZSEIQ-UHFFFAOYSA-N 0 0 168.196 0.453 20 30 ACEDRN C=C(Cl)CN1C(=O)CN(C)C1=O 307149423 572348677 /nfs/dbraw/zinc/34/86/77/572348677.db2.gz RUEGKFFHIJOYCD-UHFFFAOYSA-N 0 0 188.614 0.633 20 30 ACEDRN COC(=O)CC(C)(C)NCC#N 307983884 572348748 /nfs/dbraw/zinc/34/87/48/572348748.db2.gz QKFBXAJHFZHNCE-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 300937104 572349048 /nfs/dbraw/zinc/34/90/48/572349048.db2.gz CWOOYXKZZPPQBY-YUMQZZPRSA-N 0 0 185.223 0.082 20 30 ACEDRN C#CCOC(=O)[C@@H]1C[C@@H]1OCC 307988040 572349153 /nfs/dbraw/zinc/34/91/53/572349153.db2.gz RZVWHZXWFMMYKO-SFYZADRCSA-N 0 0 168.192 0.588 20 30 ACEDRN C#CCOC(=O)C[C@H](O)CCC 307988459 572349520 /nfs/dbraw/zinc/34/95/20/572349520.db2.gz SBELJFNKULCASU-MRVPVSSYSA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCOC(=O)[C@@H]1C[C@H]1OCC 307988038 572349543 /nfs/dbraw/zinc/34/95/43/572349543.db2.gz RZVWHZXWFMMYKO-HTQZYQBOSA-N 0 0 168.192 0.588 20 30 ACEDRN CON=CC(=O)N(C)C1CCC1 307987967 572351351 /nfs/dbraw/zinc/35/13/51/572351351.db2.gz RUEMBGKDHVPGTN-UHFFFAOYSA-N 0 0 170.212 0.630 20 30 ACEDRN C#CCOC(=O)C[C@@H](O)CCC 307988462 572349671 /nfs/dbraw/zinc/34/96/71/572349671.db2.gz SBELJFNKULCASU-QMMMGPOBSA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCN(CC)Cc1c[nH]cn1 307987302 572349765 /nfs/dbraw/zinc/34/97/65/572349765.db2.gz RNVVIJZJMMNNEG-UHFFFAOYSA-N 0 0 163.224 0.865 20 30 ACEDRN C#CCOC(=O)[C@H]1C[C@@H]1OCC 307988041 572349955 /nfs/dbraw/zinc/34/99/55/572349955.db2.gz RZVWHZXWFMMYKO-YUMQZZPRSA-N 0 0 168.192 0.588 20 30 ACEDRN CCCCCNC(=O)C=NOC 307985520 572350048 /nfs/dbraw/zinc/35/00/48/572350048.db2.gz QWTFAUJVVZVOHM-UHFFFAOYSA-N 0 0 172.228 0.925 20 30 ACEDRN C=C[C@H](COC)NC(=O)NOC 307988514 572350059 /nfs/dbraw/zinc/35/00/59/572350059.db2.gz SCJFODKIHXQQLQ-ZCFIWIBFSA-N 0 0 174.200 0.048 20 30 ACEDRN C#CCOC(=O)[C@H]1C[C@H]1OCC 307988039 572350894 /nfs/dbraw/zinc/35/08/94/572350894.db2.gz RZVWHZXWFMMYKO-JGVFFNPUSA-N 0 0 168.192 0.588 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NOC 307988511 572350990 /nfs/dbraw/zinc/35/09/90/572350990.db2.gz SCJFODKIHXQQLQ-LURJTMIESA-N 0 0 174.200 0.048 20 30 ACEDRN C=CC[C@H](C)NC(=O)C=NOC 307987999 572351037 /nfs/dbraw/zinc/35/10/37/572351037.db2.gz RWLBTGGNRNVIBV-ZETCQYMHSA-N 0 0 170.212 0.699 20 30 ACEDRN C=C[C@@H](COC)NC(=O)CC#N 307987418 572351222 /nfs/dbraw/zinc/35/12/22/572351222.db2.gz RROKSYBUVRYDDM-ZETCQYMHSA-N 0 0 168.196 0.217 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C=NOC 307987998 572351254 /nfs/dbraw/zinc/35/12/54/572351254.db2.gz RWLBTGGNRNVIBV-SSDOTTSWSA-N 0 0 170.212 0.699 20 30 ACEDRN C=C[C@H](COC)NC(=O)CC#N 307987417 572351589 /nfs/dbraw/zinc/35/15/89/572351589.db2.gz RROKSYBUVRYDDM-SSDOTTSWSA-N 0 0 168.196 0.217 20 30 ACEDRN CCCCN(C)C(=O)C=NOC 307988027 572351744 /nfs/dbraw/zinc/35/17/44/572351744.db2.gz RZAIZARCGRZTIO-UHFFFAOYSA-N 0 0 172.228 0.877 20 30 ACEDRN C=C[C@@H](C)NC(=S)NCCOC 307988017 572351896 /nfs/dbraw/zinc/35/18/96/572351896.db2.gz RYLATGZLDILIOM-SSDOTTSWSA-N 0 0 188.296 0.671 20 30 ACEDRN C=CCCN(C)C(=O)C=NOC 307987444 572352057 /nfs/dbraw/zinc/35/20/57/572352057.db2.gz RTGYCSPURCWXGX-UHFFFAOYSA-N 0 0 170.212 0.653 20 30 ACEDRN C#CCN(C)C(=O)NCCC#N 307988920 572353523 /nfs/dbraw/zinc/35/35/23/572353523.db2.gz SGHGHNWDANVHFF-UHFFFAOYSA-N 0 0 165.196 0.175 20 30 ACEDRN C#C[C@H](C)N(C)Cc1ncnn1C 307112550 572353554 /nfs/dbraw/zinc/35/35/54/572353554.db2.gz MCKOQZVICOLJJI-QMMMGPOBSA-N 0 0 178.239 0.269 20 30 ACEDRN C#CC(=O)N1C[C@H](C)S[C@@H](C)C1 307196061 572353887 /nfs/dbraw/zinc/35/38/87/572353887.db2.gz SPVCGHMPAINWMH-YUMQZZPRSA-N 0 0 183.276 0.972 20 30 ACEDRN C=CCN(C)C(=O)C1=COCC1 307988931 572354482 /nfs/dbraw/zinc/35/44/82/572354482.db2.gz SHNJQUWFQDGVSB-UHFFFAOYSA-N 0 0 167.208 0.935 20 30 ACEDRN C#CC(=O)Nc1ccc(OC)nc1 307181623 572354835 /nfs/dbraw/zinc/35/48/35/572354835.db2.gz NDJWUMKPGOJSIB-UHFFFAOYSA-N 0 0 176.175 0.662 20 30 ACEDRN C#CCn1cc([N+](=O)[O-])cn1 307178769 572354843 /nfs/dbraw/zinc/35/48/43/572354843.db2.gz JQPPCLBAXZQKIE-UHFFFAOYSA-N 0 0 151.125 0.425 20 30 ACEDRN C#CCONC(=O)[C@@H]1C[C@@H]1C 307194516 572355206 /nfs/dbraw/zinc/35/52/06/572355206.db2.gz PSUDMHZPTTXYAI-NKWVEPMBSA-N 0 0 153.181 0.323 20 30 ACEDRN COC[C@]1(C#N)CCCOC1 306436787 572356245 /nfs/dbraw/zinc/35/62/45/572356245.db2.gz DRAWDKYWTRTQPT-MRVPVSSYSA-N 0 0 155.197 0.953 20 30 ACEDRN C#CCNS(=O)(=O)c1ccoc1 307167053 572357151 /nfs/dbraw/zinc/35/71/51/572357151.db2.gz QNGRNNSEOVCEDM-UHFFFAOYSA-N 0 0 185.204 0.191 20 30 ACEDRN C#CCONC(=O)c1cc(Cl)c[nH]1 307187792 572357271 /nfs/dbraw/zinc/35/72/71/572357271.db2.gz QGYKBOATYCCAFU-UHFFFAOYSA-N 0 0 198.609 0.963 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]2C[C@@H]21 307146665 572358425 /nfs/dbraw/zinc/35/84/25/572358425.db2.gz NLSNWVXCXVQQAS-SFYZADRCSA-N 0 0 149.193 0.631 20 30 ACEDRN COC[C@@]1(C#N)CCCOC1 306436789 572358485 /nfs/dbraw/zinc/35/84/85/572358485.db2.gz DRAWDKYWTRTQPT-QMMMGPOBSA-N 0 0 155.197 0.953 20 30 ACEDRN COCCCON=C(C)CCO 307997432 572360273 /nfs/dbraw/zinc/36/02/73/572360273.db2.gz XEHOGUZQJNFPAO-UHFFFAOYSA-N 0 0 175.228 0.798 20 30 ACEDRN CC#CC(=O)NOC[C@@H]1CCOC1 307100050 572360598 /nfs/dbraw/zinc/36/05/98/572360598.db2.gz SNNVERCBJGXBJU-MRVPVSSYSA-N 0 0 183.207 0.094 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1csnn1 307197583 572361631 /nfs/dbraw/zinc/36/16/31/572361631.db2.gz WHRJVKNLRVCFQX-LURJTMIESA-N 0 0 195.247 0.632 20 30 ACEDRN C#CC(=O)NCC1([S@](C)=O)CCC1 307192373 572361669 /nfs/dbraw/zinc/36/16/69/572361669.db2.gz LRZXENWJQAOQAF-ZDUSSCGKSA-N 0 0 199.275 0.037 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@H](C)OC 307138858 572362365 /nfs/dbraw/zinc/36/23/65/572362365.db2.gz IFWFYAPVLIISQP-SFYZADRCSA-N 0 0 169.224 0.549 20 30 ACEDRN C[N@H+](CCC(C)(C)C#N)CC(=O)[O-] 83639135 572362972 /nfs/dbraw/zinc/36/29/72/572362972.db2.gz OQPWHENQDXWHGM-UHFFFAOYSA-N 0 0 184.239 0.943 20 30 ACEDRN C#CCNC(=O)N(C)CC(=C)C 307997468 572362997 /nfs/dbraw/zinc/36/29/97/572362997.db2.gz XGOKGUAPFYEYCF-UHFFFAOYSA-N 0 0 166.224 0.837 20 30 ACEDRN C=C(C)CN(C)C(=O)C(=C)CO 307998747 572364901 /nfs/dbraw/zinc/36/49/01/572364901.db2.gz XXAOODQDVFRALP-UHFFFAOYSA-N 0 0 169.224 0.569 20 30 ACEDRN C#CCCN(C)[C@H](C)C(=O)OC 307999964 572363887 /nfs/dbraw/zinc/36/38/87/572363887.db2.gz YVFUYAOARQVNRW-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN COCCCON=C1CCOC1 307998820 572363967 /nfs/dbraw/zinc/36/39/67/572363967.db2.gz XZNIKPHIFHMOHF-UHFFFAOYSA-N 0 0 173.212 0.816 20 30 ACEDRN C=C(Cl)COC(=O)[C@H](O)COC 307999879 572364063 /nfs/dbraw/zinc/36/40/63/572364063.db2.gz YSRKHIHUUQRLFK-ZCFIWIBFSA-N 0 0 194.614 0.289 20 30 ACEDRN C#CCCCC(=O)OCCOC 307998728 572364100 /nfs/dbraw/zinc/36/41/00/572364100.db2.gz XVUPIDZFPZQXBN-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C#CCN(CC#N)C[C@@H](O)CC 307999866 572364215 /nfs/dbraw/zinc/36/42/15/572364215.db2.gz YSILHLAPYXWKHK-VIFPVBQESA-N 0 0 166.224 0.216 20 30 ACEDRN C=C[C@H](COC)NC(=O)C#CC 307999232 572364289 /nfs/dbraw/zinc/36/42/89/572364289.db2.gz YHJBSBUVVADXGT-MRVPVSSYSA-N 0 0 167.208 0.327 20 30 ACEDRN COCC(C)(C)C(=O)OCC#N 307998910 572364297 /nfs/dbraw/zinc/36/42/97/572364297.db2.gz YCNPZLUISSNCIZ-UHFFFAOYSA-N 0 0 171.196 0.726 20 30 ACEDRN C#CCCN(C)[C@@H](C)C(=O)OC 307999965 572364364 /nfs/dbraw/zinc/36/43/64/572364364.db2.gz YVFUYAOARQVNRW-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN CCSCCON=C(N)CCO 307999558 572364379 /nfs/dbraw/zinc/36/43/79/572364379.db2.gz YMCAQFCZGAMCAD-UHFFFAOYSA-N 0 0 192.284 0.411 20 30 ACEDRN CON=CC(=O)NCCCC#N 307998852 572364458 /nfs/dbraw/zinc/36/44/58/572364458.db2.gz YARDVHQQRVUTSS-UHFFFAOYSA-N 0 0 169.184 0.039 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnco1 307186652 572364658 /nfs/dbraw/zinc/36/46/58/572364658.db2.gz UTVUGHXYDRLDPH-ZETCQYMHSA-N 0 0 178.191 0.816 20 30 ACEDRN CON(C)C(=O)CC(C)(C)C#N 307999227 572364687 /nfs/dbraw/zinc/36/46/87/572364687.db2.gz YGRTVIISTUGKTO-UHFFFAOYSA-N 0 0 170.212 0.946 20 30 ACEDRN COCCON=C(N)C(F)(F)F 307999962 572364970 /nfs/dbraw/zinc/36/49/70/572364970.db2.gz YVBIUHPCNIAASD-UHFFFAOYSA-N 0 0 186.133 0.484 20 30 ACEDRN COC/C=C/C(=O)N[C@@H](C)C#N 307999912 572365054 /nfs/dbraw/zinc/36/50/54/572365054.db2.gz YTCMLQCDTAEORW-SDLBARTOSA-N 0 0 168.196 0.217 20 30 ACEDRN C#C[C@H](NC(=O)c1cn[nH]n1)C(C)C 300925659 572365105 /nfs/dbraw/zinc/36/51/05/572365105.db2.gz NGPSCDZFIRXQBZ-ZETCQYMHSA-N 0 0 192.222 0.192 20 30 ACEDRN O=C(CC[C@@H]1CCCCO1)NO 68991791 572365284 /nfs/dbraw/zinc/36/52/84/572365284.db2.gz HHEDKUSZDZXUNR-ZETCQYMHSA-N 0 0 173.212 0.841 20 30 ACEDRN CCO[C@@H](C)C(=O)O[C@@H](C)C#N 307995807 572375769 /nfs/dbraw/zinc/37/57/69/572375769.db2.gz WEKDKLSDZRSSQZ-BQBZGAKWSA-N 0 0 171.196 0.867 20 30 ACEDRN C=C[C@H]([NH2+]CC#CC)C(=O)[O-] 300932585 572365897 /nfs/dbraw/zinc/36/58/97/572365897.db2.gz BVYGSHMOGSVDOC-ZETCQYMHSA-N 0 0 153.181 0.239 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C#CC 307999233 572365925 /nfs/dbraw/zinc/36/59/25/572365925.db2.gz YHJBSBUVVADXGT-QMMMGPOBSA-N 0 0 167.208 0.327 20 30 ACEDRN COC/C=C\C(=O)N[C@@H](C)C#N 307999907 572366005 /nfs/dbraw/zinc/36/60/05/572366005.db2.gz YTCMLQCDTAEORW-AVALRIAPSA-N 0 0 168.196 0.217 20 30 ACEDRN C=C(Cl)COC(=O)[C@@H](O)COC 307999877 572366072 /nfs/dbraw/zinc/36/60/72/572366072.db2.gz YSRKHIHUUQRLFK-LURJTMIESA-N 0 0 194.614 0.289 20 30 ACEDRN C#CCNC(=O)NCc1ccon1 307184145 572366601 /nfs/dbraw/zinc/36/66/01/572366601.db2.gz ASDARXHQKGDIGQ-UHFFFAOYSA-N 0 0 179.179 0.107 20 30 ACEDRN O=C(CC[C@H]1CCCCO1)NO 68991794 572366811 /nfs/dbraw/zinc/36/68/11/572366811.db2.gz HHEDKUSZDZXUNR-SSDOTTSWSA-N 0 0 173.212 0.841 20 30 ACEDRN C=C(C)COC(=O)[C@H](O)COC 307992799 572367644 /nfs/dbraw/zinc/36/76/44/572367644.db2.gz UQTRBQSCQQLZKA-SSDOTTSWSA-N 0 0 174.196 0.113 20 30 ACEDRN CCCC=NN1C(=O)CNC1=O 307993237 572367710 /nfs/dbraw/zinc/36/77/10/572367710.db2.gz VBIWXGLGDUMXJC-UHFFFAOYSA-N 0 0 169.184 0.324 20 30 ACEDRN C=C(C)COC(=O)[C@@H](O)COC 307992800 572367848 /nfs/dbraw/zinc/36/78/48/572367848.db2.gz UQTRBQSCQQLZKA-ZETCQYMHSA-N 0 0 174.196 0.113 20 30 ACEDRN COC[C@H](C#N)OC(=O)C(C)C 307992587 572368037 /nfs/dbraw/zinc/36/80/37/572368037.db2.gz UOZXQAYTIOXRRG-ZETCQYMHSA-N 0 0 171.196 0.724 20 30 ACEDRN COC[C@@H](C#N)OC(=O)C(C)C 307992586 572368329 /nfs/dbraw/zinc/36/83/29/572368329.db2.gz UOZXQAYTIOXRRG-SSDOTTSWSA-N 0 0 171.196 0.724 20 30 ACEDRN C=CCNC(=S)N(C)CCOC 308000251 572368938 /nfs/dbraw/zinc/36/89/38/572368938.db2.gz YZCHBIZPHLPHJT-UHFFFAOYSA-N 0 0 188.296 0.625 20 30 ACEDRN CON=CC(=O)NC1CCCC1 307994035 572369983 /nfs/dbraw/zinc/36/99/83/572369983.db2.gz VJACUDLXGZODCR-UHFFFAOYSA-N 0 0 170.212 0.677 20 30 ACEDRN C#Cc1cocn1 306480447 572370314 /nfs/dbraw/zinc/37/03/14/572370314.db2.gz CIYCWTVFVAOOHJ-UHFFFAOYSA-N 0 0 93.085 0.656 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@@H](C)OC 307138855 572370355 /nfs/dbraw/zinc/37/03/55/572370355.db2.gz IFWFYAPVLIISQP-HTQZYQBOSA-N 0 0 169.224 0.549 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)CO 307994552 572370430 /nfs/dbraw/zinc/37/04/30/572370430.db2.gz VQAIXNSBDXTFEO-QMMMGPOBSA-N 0 0 169.224 0.144 20 30 ACEDRN CON=C(C)C[C@H]1CCC(=O)N1 307994776 572370674 /nfs/dbraw/zinc/37/06/74/572370674.db2.gz VQNVXKMITGENHI-SSDOTTSWSA-N 0 0 170.212 0.677 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)CO 307994551 572371268 /nfs/dbraw/zinc/37/12/68/572371268.db2.gz VQAIXNSBDXTFEO-MRVPVSSYSA-N 0 0 169.224 0.144 20 30 ACEDRN CCO[C@@H]1CC(=NOC)[C@H]1OC 307995268 572372416 /nfs/dbraw/zinc/37/24/16/572372416.db2.gz VWDYFSWTUQTMFF-HTQZYQBOSA-N 0 0 173.212 0.813 20 30 ACEDRN CON=C(C)C[C@@H]1CCC(=O)N1 307994778 572372928 /nfs/dbraw/zinc/37/29/28/572372928.db2.gz VQNVXKMITGENHI-ZETCQYMHSA-N 0 0 170.212 0.677 20 30 ACEDRN CON=CC(=O)N1CC(C)(C)C1 307996327 572373603 /nfs/dbraw/zinc/37/36/03/572373603.db2.gz WNZJDFZCRTWLNS-UHFFFAOYSA-N 0 0 170.212 0.487 20 30 ACEDRN C#CCCOC(=O)CCCOC 307996660 572374061 /nfs/dbraw/zinc/37/40/61/572374061.db2.gz WSIJUTAFVXXQEC-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C=C[C@H](COC)NC(=O)/C=C\C 307995708 572373967 /nfs/dbraw/zinc/37/39/67/572373967.db2.gz WCLNZKAVLZXBDX-RZAAKKIOSA-N 0 0 169.224 0.880 20 30 ACEDRN CC[C@@H](O)CNN=C1CCOC1 308002647 572374049 /nfs/dbraw/zinc/37/40/49/572374049.db2.gz BFAHHAWRULQKEP-MRVPVSSYSA-N 0 0 172.228 0.123 20 30 ACEDRN C=CCNC(=O)c1c[nH]c(=S)[nH]1 307144826 572374725 /nfs/dbraw/zinc/37/47/25/572374725.db2.gz MAOPZDYAFMHNMS-UHFFFAOYSA-N 0 0 183.236 0.614 20 30 ACEDRN CC#CC(=O)N(C)c1nnc(C)s1 307100528 572375037 /nfs/dbraw/zinc/37/50/37/572375037.db2.gz TXSAQKSDALCZIV-UHFFFAOYSA-N 0 0 195.247 0.833 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnco1 307186651 572375062 /nfs/dbraw/zinc/37/50/62/572375062.db2.gz UTVUGHXYDRLDPH-SSDOTTSWSA-N 0 0 178.191 0.816 20 30 ACEDRN CCO[C@@H](C)C(=O)O[C@H](C)C#N 307995815 572375164 /nfs/dbraw/zinc/37/51/64/572375164.db2.gz WEKDKLSDZRSSQZ-RQJHMYQMSA-N 0 0 171.196 0.867 20 30 ACEDRN COCc1nc(SCC#N)n[nH]1 307995331 572375664 /nfs/dbraw/zinc/37/56/64/572375664.db2.gz WADBRLGJOLIVFE-UHFFFAOYSA-N 0 0 184.224 0.567 20 30 ACEDRN CCO[C@H](C)C(=O)O[C@H](C)C#N 307995812 572375727 /nfs/dbraw/zinc/37/57/27/572375727.db2.gz WEKDKLSDZRSSQZ-RNFRBKRXSA-N 0 0 171.196 0.867 20 30 ACEDRN C=C[C@@H](COC)NC(=O)/C=C\C 307995701 572375799 /nfs/dbraw/zinc/37/57/99/572375799.db2.gz WCLNZKAVLZXBDX-HORMHSFOSA-N 0 0 169.224 0.880 20 30 ACEDRN CCO[C@H](C)C(=O)O[C@@H](C)C#N 307995809 572375804 /nfs/dbraw/zinc/37/58/04/572375804.db2.gz WEKDKLSDZRSSQZ-NKWVEPMBSA-N 0 0 171.196 0.867 20 30 ACEDRN C=CCCOC(=O)C[S@](=O)CC 307995827 572376047 /nfs/dbraw/zinc/37/60/47/572376047.db2.gz WFFYFOSDYGEDCU-GFCCVEGCSA-N 0 0 190.264 0.874 20 30 ACEDRN CC[C@H](O)CN=NC1CCOC1 308002648 572376052 /nfs/dbraw/zinc/37/60/52/572376052.db2.gz BFAHHAWRULQKEP-QMMMGPOBSA-N 0 0 172.228 0.123 20 30 ACEDRN C=CCCOC(=O)C[S@@](=O)CC 307995828 572376165 /nfs/dbraw/zinc/37/61/65/572376165.db2.gz WFFYFOSDYGEDCU-LBPRGKRZSA-N 0 0 190.264 0.874 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cncs1 307101051 572376616 /nfs/dbraw/zinc/37/66/16/572376616.db2.gz HIUCNWJOOIIKKH-ZETCQYMHSA-N 0 0 194.259 0.824 20 30 ACEDRN C=C(C)Cn1ncc([N+](=O)[O-])c1N 307111584 572377427 /nfs/dbraw/zinc/37/74/27/572377427.db2.gz LOCGPIVJIIWQFM-UHFFFAOYSA-N 0 0 182.183 0.950 20 30 ACEDRN CCS(=O)(CC)=NC(=O)CC#N 308004946 572379244 /nfs/dbraw/zinc/37/92/44/572379244.db2.gz CUQVEGPNKDRAGK-UHFFFAOYSA-N 0 0 188.252 0.934 20 30 ACEDRN C#CCCn1cc([N+](=O)[O-])cn1 307105818 572379918 /nfs/dbraw/zinc/37/99/18/572379918.db2.gz XVCQCWXKQHYXRN-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN C#CCONC(=O)[C@H]1C[C@H]1C 307194527 572380334 /nfs/dbraw/zinc/38/03/34/572380334.db2.gz PSUDMHZPTTXYAI-RQJHMYQMSA-N 0 0 153.181 0.323 20 30 ACEDRN C#CCNC(=O)N(C)CCC=C 308001009 572380414 /nfs/dbraw/zinc/38/04/14/572380414.db2.gz ZNYCTDTWYFEGIA-UHFFFAOYSA-N 0 0 166.224 0.837 20 30 ACEDRN C#C[C@@H](NC(=O)c1nnc[nH]1)C(C)C 300947934 572380747 /nfs/dbraw/zinc/38/07/47/572380747.db2.gz PKBGSDFXFZIPPI-SSDOTTSWSA-N 0 0 192.222 0.192 20 30 ACEDRN C=C(C)CNC(=O)[C@H](CC)CO 308001397 572382719 /nfs/dbraw/zinc/38/27/19/572382719.db2.gz ZPPIUINRDCVZMV-MRVPVSSYSA-N 0 0 171.240 0.697 20 30 ACEDRN CCCNN=Cc1cn(C)cn1 308001481 572383036 /nfs/dbraw/zinc/38/30/36/572383036.db2.gz ZSYKOXXZBFDPQW-UHFFFAOYSA-N 0 0 166.228 0.754 20 30 ACEDRN C#C[C@H](CC)NC(=O)N1CCC1 307117664 572383080 /nfs/dbraw/zinc/38/30/80/572383080.db2.gz PVUPEDBDAOTPLR-MRVPVSSYSA-N 0 0 166.224 0.814 20 30 ACEDRN C#CCONC(=O)[C@@H]1C[C@H]1C 307194522 572383808 /nfs/dbraw/zinc/38/38/08/572383808.db2.gz PSUDMHZPTTXYAI-RNFRBKRXSA-N 0 0 153.181 0.323 20 30 ACEDRN C#CCONC(=O)c1cc[nH]c1 307156905 572383926 /nfs/dbraw/zinc/38/39/26/572383926.db2.gz XKWBEJGPFKPKES-UHFFFAOYSA-N 0 0 164.164 0.309 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](CC)CO 308001398 572384183 /nfs/dbraw/zinc/38/41/83/572384183.db2.gz ZPPIUINRDCVZMV-QMMMGPOBSA-N 0 0 171.240 0.697 20 30 ACEDRN C=C(C)CCOC(=O)CO 307177444 572384816 /nfs/dbraw/zinc/38/48/16/572384816.db2.gz WKOPALJTXFHDDT-UHFFFAOYSA-N 0 0 144.170 0.488 20 30 ACEDRN C#CCNc1ccc(F)c(C(N)=O)c1 68990164 572387210 /nfs/dbraw/zinc/38/72/10/572387210.db2.gz FNDCAFPUUGZESP-UHFFFAOYSA-N 0 0 192.193 0.970 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C1CCCC1 307129430 572388174 /nfs/dbraw/zinc/38/81/74/572388174.db2.gz JUMGQIWVGHENCN-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN CNC(=S)NN=Cc1ccn(C)c1 393718607 572388807 /nfs/dbraw/zinc/38/88/07/572388807.db2.gz YHCRABPHZKRGQY-UHFFFAOYSA-N 0 0 196.279 0.453 20 30 ACEDRN CC#CCCSc1nnc(C)n1N 307156314 572391730 /nfs/dbraw/zinc/39/17/30/572391730.db2.gz FVRCATWXHNUGPI-UHFFFAOYSA-N 0 0 196.279 0.806 20 30 ACEDRN C#CCCS(=O)(=O)N1CC=CCC1 307266280 572392976 /nfs/dbraw/zinc/39/29/76/572392976.db2.gz ZUEQNZIJFVOGRD-UHFFFAOYSA-N 0 0 199.275 0.601 20 30 ACEDRN C#CC[NH2+][C@H](C(N)=O)C(C)(C)C 308007133 572393219 /nfs/dbraw/zinc/39/32/19/572393219.db2.gz DOMJCOOEDMUNOJ-SSDOTTSWSA-N 0 0 168.240 0.109 20 30 ACEDRN C#CC(=O)N1CCO[C@@H]2CCC[C@@H]21 307296800 572393766 /nfs/dbraw/zinc/39/37/66/572393766.db2.gz OZPVVHNSKSGNNF-DTWKUNHWSA-N 0 0 179.219 0.400 20 30 ACEDRN CON=CC(=O)N[C@@H](C)C1CC1 308008497 572395265 /nfs/dbraw/zinc/39/52/65/572395265.db2.gz JRRKFFPENGGOSE-LURJTMIESA-N 0 0 170.212 0.533 20 30 ACEDRN C#CCN(C)c1nccc(C)n1 307199499 572395271 /nfs/dbraw/zinc/39/52/71/572395271.db2.gz ZVARJUHMRWXMPS-UHFFFAOYSA-N 0 0 161.208 0.854 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCCF 308008378 572396719 /nfs/dbraw/zinc/39/67/19/572396719.db2.gz FBJBJFKTOCGQFT-SSDOTTSWSA-N 0 0 172.203 0.667 20 30 ACEDRN CC#CCOC(=O)C1CC(=O)C1 307195997 572396750 /nfs/dbraw/zinc/39/67/50/572396750.db2.gz SJOAMQYTPVMORH-UHFFFAOYSA-N 0 0 166.176 0.532 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCCF 308008384 572397158 /nfs/dbraw/zinc/39/71/58/572397158.db2.gz FBJBJFKTOCGQFT-ZETCQYMHSA-N 0 0 172.203 0.667 20 30 ACEDRN CCSCCC=NOCC(N)=O 308015230 572399406 /nfs/dbraw/zinc/39/94/06/572399406.db2.gz PGTIYXJSBZSYTN-UHFFFAOYSA-N 0 0 190.268 0.617 20 30 ACEDRN CC#CCCNC(=O)C1=COCC1 307214045 572399487 /nfs/dbraw/zinc/39/94/87/572399487.db2.gz ZAPWFCABMDPICM-UHFFFAOYSA-N 0 0 179.219 0.820 20 30 ACEDRN C=CCCCS(=O)(=O)N(C)OC 308015204 572400300 /nfs/dbraw/zinc/40/03/00/572400300.db2.gz PEICAISIQRSNPB-UHFFFAOYSA-N 0 0 193.268 0.776 20 30 ACEDRN CCN(CC#N)CCN1CCOC1=O 687826078 572400711 /nfs/dbraw/zinc/40/07/11/572400711.db2.gz YGPATGOSPSJZTA-UHFFFAOYSA-N 0 0 197.238 0.284 20 30 ACEDRN C#C[C@H](NC(=O)NCC)C(C)C 300943912 572402434 /nfs/dbraw/zinc/40/24/34/572402434.db2.gz PAQWEHGQYAREGX-QMMMGPOBSA-N 0 0 168.240 0.963 20 30 ACEDRN C#CC(C)(C)NC(=O)C[C@@H]1CCOC1 307287279 572402471 /nfs/dbraw/zinc/40/24/71/572402471.db2.gz UHUVJUXWVDYFOR-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)[C@@H](CC)[C@H](C)O 308015843 572403619 /nfs/dbraw/zinc/40/36/19/572403619.db2.gz HJHIPRBSYQQKAS-YUMQZZPRSA-N 0 0 169.224 0.143 20 30 ACEDRN CCOC(=O)C#Cc1cn(CC)cn1 306552908 572403753 /nfs/dbraw/zinc/40/37/53/572403753.db2.gz AZYZNRPZIUYNOK-UHFFFAOYSA-N 0 0 192.218 0.818 20 30 ACEDRN C#CCNC(=O)[C@H](CC)[C@H](C)O 308015841 572404335 /nfs/dbraw/zinc/40/43/35/572404335.db2.gz HJHIPRBSYQQKAS-JGVFFNPUSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)[C@@H](CC)[C@@H](C)O 308015842 572404397 /nfs/dbraw/zinc/40/43/97/572404397.db2.gz HJHIPRBSYQQKAS-SFYZADRCSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)[C@H](CC)[C@@H](C)O 308015840 572405050 /nfs/dbraw/zinc/40/50/50/572405050.db2.gz HJHIPRBSYQQKAS-HTQZYQBOSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H](C)C#C 307221623 572407256 /nfs/dbraw/zinc/40/72/56/572407256.db2.gz PWJKYNVTBPHTLF-QMMMGPOBSA-N 0 0 164.208 0.283 20 30 ACEDRN CON=Cc1cnc2ncccn12 379415860 572411013 /nfs/dbraw/zinc/41/10/13/572411013.db2.gz QHXODRZJSLPTMA-UHFFFAOYSA-N 0 0 176.179 0.710 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H](C)O)C(C)(C)C 307297845 572407871 /nfs/dbraw/zinc/40/78/71/572407871.db2.gz SVFZOBYLJYUQSN-JGVFFNPUSA-N 0 0 183.251 0.531 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1CCOCC1 60941443 572408304 /nfs/dbraw/zinc/40/83/04/572408304.db2.gz FFOSGRSYMJEJDC-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1CCOCC1 60941442 572408691 /nfs/dbraw/zinc/40/86/91/572408691.db2.gz FFOSGRSYMJEJDC-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CC[N@H+]1CC[C@H](C(=O)OC)[C@@H]1C 307286367 572410314 /nfs/dbraw/zinc/41/03/14/572410314.db2.gz QVASDSDCBCOBIA-IUCAKERBSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCNC(=O)C[C@H](C)COC 87260437 572413017 /nfs/dbraw/zinc/41/30/17/572413017.db2.gz MOZKTBGRGMJFHK-QMMMGPOBSA-N 0 0 169.224 0.408 20 30 ACEDRN C#CCN1CCn2cnnc2[C@@H]1C 307261033 572413243 /nfs/dbraw/zinc/41/32/43/572413243.db2.gz OJCIQVXBFVVPMN-QMMMGPOBSA-N 0 0 176.223 0.288 20 30 ACEDRN CC#CCOC(=O)[C@@]1(F)CCOC1 307289133 572413607 /nfs/dbraw/zinc/41/36/07/572413607.db2.gz YAVLFPQFEGHDEQ-SECBINFHSA-N 0 0 186.182 0.682 20 30 ACEDRN CC#CCOC(=O)c1cnn(C)c1N 307299456 572413864 /nfs/dbraw/zinc/41/38/64/572413864.db2.gz YYRULTGDYWZANV-UHFFFAOYSA-N 0 0 193.206 0.182 20 30 ACEDRN C#CCCn1cncc(C#N)c1=O 307297631 572414224 /nfs/dbraw/zinc/41/42/24/572414224.db2.gz PWVMNIOWZNDQHF-UHFFFAOYSA-N 0 0 173.175 0.138 20 30 ACEDRN C#CCONC(=O)c1ccc(=O)[nH]c1 307234308 572414517 /nfs/dbraw/zinc/41/45/17/572414517.db2.gz RTRAAPQWFWCVTB-UHFFFAOYSA-N 0 0 192.174 0.082 20 30 ACEDRN C[C@@H](C#N)C[N@H+](C)CC(=O)[O-] 44413471 572415050 /nfs/dbraw/zinc/41/50/50/572415050.db2.gz YZSOZMCFUBKJBU-LURJTMIESA-N 0 0 156.185 0.162 20 30 ACEDRN CC[N@H+](CCC#N)CC(=O)[O-] 44413345 572415230 /nfs/dbraw/zinc/41/52/30/572415230.db2.gz MLGANFOSZGYQHR-UHFFFAOYSA-N 0 0 156.185 0.307 20 30 ACEDRN C#CCNC(=O)NCc1ccoc1 307233750 572415645 /nfs/dbraw/zinc/41/56/45/572415645.db2.gz CWJKYWICOPPAAV-UHFFFAOYSA-N 0 0 178.191 0.712 20 30 ACEDRN C#CC(=O)NCC[NH+]1CCCCC1 307282368 572415969 /nfs/dbraw/zinc/41/59/69/572415969.db2.gz IPLMMWPEQYMVHF-UHFFFAOYSA-N 0 0 180.251 0.222 20 30 ACEDRN CC#CC(=O)NCCn1cccc1 307298075 572416095 /nfs/dbraw/zinc/41/60/95/572416095.db2.gz QNUDSTDLIAQUDU-UHFFFAOYSA-N 0 0 176.219 0.628 20 30 ACEDRN C[C@H](C#N)C[N@H+](C)CC(=O)[O-] 44413469 572416830 /nfs/dbraw/zinc/41/68/30/572416830.db2.gz YZSOZMCFUBKJBU-ZCFIWIBFSA-N 0 0 156.185 0.162 20 30 ACEDRN C=CCNC(=S)N[C@@H]1CCOC1 307264387 572417320 /nfs/dbraw/zinc/41/73/20/572417320.db2.gz FLTBANVHBDEJKX-SSDOTTSWSA-N 0 0 186.280 0.425 20 30 ACEDRN Cc1n[nH]cc1CNC(=O)CC#N 44410895 572417377 /nfs/dbraw/zinc/41/73/77/572417377.db2.gz TYOOWSWWHMPJNN-UHFFFAOYSA-N 0 0 178.195 0.248 20 30 ACEDRN CC#CCOC(=O)C1(O)CCC1 307234911 572418466 /nfs/dbraw/zinc/41/84/66/572418466.db2.gz MPWYHJKOBASKKH-UHFFFAOYSA-N 0 0 168.192 0.468 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H]1COCC1(C)C)C(=O)[O-] 313006110 572418844 /nfs/dbraw/zinc/41/88/44/572418844.db2.gz GGEZWJFAXJJJAC-HTQZYQBOSA-N 0 0 199.250 0.640 20 30 ACEDRN C=C[C@@H]([NH2+][C@H]1COCC1(C)C)C(=O)[O-] 313006112 572419601 /nfs/dbraw/zinc/41/96/01/572419601.db2.gz GGEZWJFAXJJJAC-SFYZADRCSA-N 0 0 199.250 0.640 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CO[C@@H](C)C1 307206571 572420270 /nfs/dbraw/zinc/42/02/70/572420270.db2.gz LDHOKEHGNZCPCI-IUCAKERBSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCN1CCn2cnnc2[C@H]1C 307261032 572421126 /nfs/dbraw/zinc/42/11/26/572421126.db2.gz OJCIQVXBFVVPMN-MRVPVSSYSA-N 0 0 176.223 0.288 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CO[C@H](C)C1 307206568 572421481 /nfs/dbraw/zinc/42/14/81/572421481.db2.gz LDHOKEHGNZCPCI-BDAKNGLRSA-N 0 0 182.219 0.978 20 30 ACEDRN CC#CCCNC(=O)c1cnsn1 307297284 572423107 /nfs/dbraw/zinc/42/31/07/572423107.db2.gz PQPNXUMQJRZFNU-UHFFFAOYSA-N 0 0 195.247 0.681 20 30 ACEDRN C#CCONC(=O)C1=CC(=O)CS1 307205110 572423955 /nfs/dbraw/zinc/42/39/55/572423955.db2.gz JEJJAWMFLUNJTP-UHFFFAOYSA-N 0 0 197.215 0.748 20 30 ACEDRN CC#CC(=O)N[C@](C)(CO)C1CC1 307298514 572423537 /nfs/dbraw/zinc/42/35/37/572423537.db2.gz QYDJEMCETANQPO-SNVBAGLBSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)N[C@@](C)(CO)C1CC1 307298512 572424228 /nfs/dbraw/zinc/42/42/28/572424228.db2.gz QYDJEMCETANQPO-JTQLQIEISA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCNc1cc(COC)ncn1 307260836 572424674 /nfs/dbraw/zinc/42/46/74/572424674.db2.gz NXVVWLUPXCLTMT-UHFFFAOYSA-N 0 0 177.207 0.668 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)C[C@@H](O)C1 307206289 572424913 /nfs/dbraw/zinc/42/49/13/572424913.db2.gz HMERWJCFQWJMTO-DJLDLDEBSA-N 0 0 199.250 0.328 20 30 ACEDRN C=CCNC(=S)N[C@H]1CCOC1 307264389 572425041 /nfs/dbraw/zinc/42/50/41/572425041.db2.gz FLTBANVHBDEJKX-ZETCQYMHSA-N 0 0 186.280 0.425 20 30 ACEDRN C#CCNC(=O)N(C)[C@H](C)C#C 307221622 572425254 /nfs/dbraw/zinc/42/52/54/572425254.db2.gz PWJKYNVTBPHTLF-MRVPVSSYSA-N 0 0 164.208 0.283 20 30 ACEDRN C#CCNC(=O)NCc1cocn1 307224080 572425452 /nfs/dbraw/zinc/42/54/52/572425452.db2.gz SALMWSQSYZRPKK-UHFFFAOYSA-N 0 0 179.179 0.107 20 30 ACEDRN N#Cc1ccc([N+](=O)[O-])c(C(N)=O)c1 514269417 572425839 /nfs/dbraw/zinc/42/58/39/572425839.db2.gz MSBHDQRDAKZZHT-UHFFFAOYSA-N 0 0 191.146 0.565 20 30 ACEDRN C#CCNC(=O)N[C@H](C)C1CC1 307267082 572426314 /nfs/dbraw/zinc/42/63/14/572426314.db2.gz DLEUPWGKTPWJAL-SSDOTTSWSA-N 0 0 166.224 0.717 20 30 ACEDRN C#CCONC(=O)c1cc[nH]c(=O)c1 307225255 572426377 /nfs/dbraw/zinc/42/63/77/572426377.db2.gz UEOGZYXJAJZYPW-UHFFFAOYSA-N 0 0 192.174 0.082 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@@H](C)OC 308019790 572426916 /nfs/dbraw/zinc/42/69/16/572426916.db2.gz TXOBMKKIQMATTD-RNFRBKRXSA-N 0 0 171.196 0.867 20 30 ACEDRN C[C@H](CCCO)NC(=O)CC#N 87360334 572427240 /nfs/dbraw/zinc/42/72/40/572427240.db2.gz PYTAVQMLGMOWNM-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN C[C@H](CCCO)NC(=O)[C@H](C)C#N 87360332 572427260 /nfs/dbraw/zinc/42/72/60/572427260.db2.gz ZPGDANZGIJYUAD-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@H](C)OC 308019787 572427331 /nfs/dbraw/zinc/42/73/31/572427331.db2.gz TXOBMKKIQMATTD-BQBZGAKWSA-N 0 0 171.196 0.867 20 30 ACEDRN CC#CCOC(=O)[C@]1(F)CCOC1 307289134 572427701 /nfs/dbraw/zinc/42/77/01/572427701.db2.gz YAVLFPQFEGHDEQ-VIFPVBQESA-N 0 0 186.182 0.682 20 30 ACEDRN C[C@@H](CCCO)NC(=O)[C@H](C)C#N 87360331 572427974 /nfs/dbraw/zinc/42/79/74/572427974.db2.gz ZPGDANZGIJYUAD-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](O)C(C)C 307282778 572428727 /nfs/dbraw/zinc/42/87/27/572428727.db2.gz HPNKWVDXAVQNIT-MRVPVSSYSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCNC(=S)NCc1ccon1 307282454 572428902 /nfs/dbraw/zinc/42/89/02/572428902.db2.gz HJXSAJXJFPUFSI-UHFFFAOYSA-N 0 0 195.247 0.272 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC1OCCO1 307281216 572428954 /nfs/dbraw/zinc/42/89/54/572428954.db2.gz AJXNVPCUSCSAPN-SSDOTTSWSA-N 0 0 185.223 0.440 20 30 ACEDRN C#CCN(C)c1nnc(C)c(C)n1 307207823 572429059 /nfs/dbraw/zinc/42/90/59/572429059.db2.gz NEMLYNKALYOXDB-UHFFFAOYSA-N 0 0 176.223 0.558 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)CCCO 87360330 572429089 /nfs/dbraw/zinc/42/90/89/572429089.db2.gz ZPGDANZGIJYUAD-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](CCCO)NC(=O)[C@@H](C)C#N 87360329 572429142 /nfs/dbraw/zinc/42/91/42/572429142.db2.gz ZPGDANZGIJYUAD-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCONC(=O)c1cccnc1C 307260642 572429252 /nfs/dbraw/zinc/42/92/52/572429252.db2.gz NKOAPTQACMWREF-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN C#CC(=O)N1CCOC[C@H]1C1CC1 307283509 572429398 /nfs/dbraw/zinc/42/93/98/572429398.db2.gz IJCMVVADBFIQGN-VIFPVBQESA-N 0 0 179.219 0.257 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@H](C)OC 308019788 572429402 /nfs/dbraw/zinc/42/94/02/572429402.db2.gz TXOBMKKIQMATTD-NKWVEPMBSA-N 0 0 171.196 0.867 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@@H](C)OC 308019791 572429489 /nfs/dbraw/zinc/42/94/89/572429489.db2.gz TXOBMKKIQMATTD-RQJHMYQMSA-N 0 0 171.196 0.867 20 30 ACEDRN C=C[C@H](C)NC(=O)CC1OCCO1 307281219 572429584 /nfs/dbraw/zinc/42/95/84/572429584.db2.gz AJXNVPCUSCSAPN-ZETCQYMHSA-N 0 0 185.223 0.440 20 30 ACEDRN CC#CCOC(=O)[C@H]1CO[C@H](C)C1 307206572 572429568 /nfs/dbraw/zinc/42/95/68/572429568.db2.gz LDHOKEHGNZCPCI-RKDXNWHRSA-N 0 0 182.219 0.978 20 30 ACEDRN C[C@@H](CCCO)NC(=O)CC#N 87360333 572429894 /nfs/dbraw/zinc/42/98/94/572429894.db2.gz PYTAVQMLGMOWNM-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN C#CC[C@H](NC(C)C)C(=O)OC 238799079 572431388 /nfs/dbraw/zinc/43/13/88/572431388.db2.gz VKSQGZVSWWRAPQ-QMMMGPOBSA-N 0 0 169.224 0.549 20 30 ACEDRN C=CCN(C(=O)c1cn[nH]n1)C(C)C 88353936 572431513 /nfs/dbraw/zinc/43/15/13/572431513.db2.gz SEWBPHHKCPNAOO-UHFFFAOYSA-N 0 0 194.238 0.841 20 30 ACEDRN C#C[C@@H](C)N(C)C(=S)NC1CC1 307323598 572431777 /nfs/dbraw/zinc/43/17/77/572431777.db2.gz JBHDYCRQTPLCBT-SSDOTTSWSA-N 0 0 182.292 0.977 20 30 ACEDRN C#CCNC(=S)N[C@H](C)C1CC1 307228853 572433230 /nfs/dbraw/zinc/43/32/30/572433230.db2.gz YSXOPDVPZOHCEI-SSDOTTSWSA-N 0 0 182.292 0.882 20 30 ACEDRN C#CCCCS(=O)(=O)N(C)CC 308021891 572433774 /nfs/dbraw/zinc/43/37/74/572433774.db2.gz WAHYSRGKQGXTLS-UHFFFAOYSA-N 0 0 189.280 0.681 20 30 ACEDRN CNC(=S)NN=Cc1cccn1C 308025479 572434233 /nfs/dbraw/zinc/43/42/33/572434233.db2.gz WPEQZCWRJFUZDZ-UHFFFAOYSA-N 0 0 196.279 0.453 20 30 ACEDRN C#CCN1C[C@H](C)O[C@@H](COC)C1 307372796 572434959 /nfs/dbraw/zinc/43/49/59/572434959.db2.gz VMFVSNPCRXFKKL-VHSXEESVSA-N 0 0 183.251 0.355 20 30 ACEDRN CC#CCSc1nnc(CC)n1N 307313925 572435310 /nfs/dbraw/zinc/43/53/10/572435310.db2.gz HMQLTGMDLBMQGH-UHFFFAOYSA-N 0 0 196.279 0.670 20 30 ACEDRN CCCc1nnc(SCC#N)n1N 22201980 572435805 /nfs/dbraw/zinc/43/58/05/572435805.db2.gz OLQKRHKCTSQVGF-UHFFFAOYSA-N 0 0 197.267 0.560 20 30 ACEDRN CC#CC(=O)N1CC(C(C)(C)O)C1 307347481 572437867 /nfs/dbraw/zinc/43/78/67/572437867.db2.gz NDCMTPGCJAWFSZ-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCNC(=O)c1cc(C=O)c[nH]1 307369254 572438225 /nfs/dbraw/zinc/43/82/25/572438225.db2.gz NVEWFYBBVAYZJR-UHFFFAOYSA-N 0 0 176.175 0.190 20 30 ACEDRN C#CCONC(=O)c1n[nH]cc1C 307372409 572438871 /nfs/dbraw/zinc/43/88/71/572438871.db2.gz VBZNPDNRDYXIDT-UHFFFAOYSA-N 0 0 179.179 0.013 20 30 ACEDRN C#CCCN1CC[S@](=O)[C@H](C)[C@H]1C 307300290 572439868 /nfs/dbraw/zinc/43/98/68/572439868.db2.gz WCDHYHMZHUWDBM-BREBYQMCSA-N 0 0 199.319 0.851 20 30 ACEDRN C#CCOC(=O)COCC 307327849 572440480 /nfs/dbraw/zinc/44/04/80/572440480.db2.gz PDJYPOSEOZATCZ-UHFFFAOYSA-N 0 0 142.154 0.199 20 30 ACEDRN CC#CC(=O)Nc1nncn1CC 307364323 572441793 /nfs/dbraw/zinc/44/17/93/572441793.db2.gz IJLFBFJEXMQFNS-UHFFFAOYSA-N 0 0 178.195 0.260 20 30 ACEDRN C[C@H]([NH2+]CC1(CC#N)CC1)C(=O)[O-] 83854732 572442631 /nfs/dbraw/zinc/44/26/31/572442631.db2.gz WTDPTCCTSHYTPM-ZETCQYMHSA-N 0 0 182.223 0.743 20 30 ACEDRN C[C@@H]([NH2+]CC1(CC#N)CC1)C(=O)[O-] 83854733 572444048 /nfs/dbraw/zinc/44/40/48/572444048.db2.gz WTDPTCCTSHYTPM-SSDOTTSWSA-N 0 0 182.223 0.743 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)NC 307326850 572444865 /nfs/dbraw/zinc/44/48/65/572444865.db2.gz IGKKQRHWACNWCV-UHFFFAOYSA-N 0 0 168.240 0.076 20 30 ACEDRN CC#CCOC(=O)c1ccncc1N 307315267 572448606 /nfs/dbraw/zinc/44/86/06/572448606.db2.gz XGZAIEYYUPCWGR-UHFFFAOYSA-N 0 0 190.202 0.844 20 30 ACEDRN C#CCNC(=O)Cc1ncc(C)s1 307304616 572447498 /nfs/dbraw/zinc/44/74/98/572447498.db2.gz WNLKFBPYACDTIB-UHFFFAOYSA-N 0 0 194.259 0.743 20 30 ACEDRN C#C[C@@H](NC(=O)NCC)C(C)C 300943911 572450382 /nfs/dbraw/zinc/45/03/82/572450382.db2.gz PAQWEHGQYAREGX-MRVPVSSYSA-N 0 0 168.240 0.963 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(C)nn1 307354272 572451208 /nfs/dbraw/zinc/45/12/08/572451208.db2.gz XDYDQBKOLPSLLF-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN CC#CC(=O)NCCc1cn[nH]c1 307329509 572452356 /nfs/dbraw/zinc/45/23/56/572452356.db2.gz LVXHLCWLSJULRJ-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C=CCCC(=O)Nc1nnnn1C 307317977 572454496 /nfs/dbraw/zinc/45/44/96/572454496.db2.gz LJOSWDAPTJLIRJ-UHFFFAOYSA-N 0 0 181.199 0.115 20 30 ACEDRN C#CCCN1CC[S@](=O)[C@H](C)[C@@H]1C 307300291 572455631 /nfs/dbraw/zinc/45/56/31/572455631.db2.gz WCDHYHMZHUWDBM-CWSCBRNRSA-N 0 0 199.319 0.851 20 30 ACEDRN C#CCN(CC#CC)C(=O)CC 308032650 572455858 /nfs/dbraw/zinc/45/58/58/572455858.db2.gz JKZCUHXMOUGDDS-UHFFFAOYSA-N 0 0 163.220 0.882 20 30 ACEDRN C#CC(=O)NCCc1nnc(C)s1 307301982 572456361 /nfs/dbraw/zinc/45/63/61/572456361.db2.gz YJLKNFSASDLYKC-UHFFFAOYSA-N 0 0 195.247 0.138 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 300937100 572457255 /nfs/dbraw/zinc/45/72/55/572457255.db2.gz CWOOYXKZZPPQBY-JGVFFNPUSA-N 0 0 185.223 0.082 20 30 ACEDRN C#CC(=O)N(C)Cc1ccoc1 307374496 572458019 /nfs/dbraw/zinc/45/80/19/572458019.db2.gz UDMNPASAXQLEPS-UHFFFAOYSA-N 0 0 163.176 0.871 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCC#N 308033198 572458348 /nfs/dbraw/zinc/45/83/48/572458348.db2.gz JQZZCEYQRFOGDG-MRVPVSSYSA-N 0 0 164.208 0.818 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCC#N 308033199 572458567 /nfs/dbraw/zinc/45/85/67/572458567.db2.gz JQZZCEYQRFOGDG-QMMMGPOBSA-N 0 0 164.208 0.818 20 30 ACEDRN C#CCN1C[C@@H](COC)O[C@H](C)C1 307372797 572459186 /nfs/dbraw/zinc/45/91/86/572459186.db2.gz VMFVSNPCRXFKKL-ZJUUUORDSA-N 0 0 183.251 0.355 20 30 ACEDRN C#Cc1ccc(C(=O)N(C)C)cn1 307379335 572459835 /nfs/dbraw/zinc/45/98/35/572459835.db2.gz YNJJIXNJPLVJEW-UHFFFAOYSA-N 0 0 174.203 0.765 20 30 ACEDRN C#CCCN[C@@]1(C)CCOC1=O 307304613 572460035 /nfs/dbraw/zinc/46/00/35/572460035.db2.gz WMVOCPOGFULQSM-VIFPVBQESA-N 0 0 167.208 0.305 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(C)nn1 307354273 572461171 /nfs/dbraw/zinc/46/11/71/572461171.db2.gz XDYDQBKOLPSLLF-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)C1 300937096 572461685 /nfs/dbraw/zinc/46/16/85/572461685.db2.gz CWOOYXKZZPPQBY-HTQZYQBOSA-N 0 0 185.223 0.082 20 30 ACEDRN C#CCNc1cccc2c1C(=O)NC2 307309439 572462923 /nfs/dbraw/zinc/46/29/23/572462923.db2.gz FJOBPYBZZQSHPY-UHFFFAOYSA-N 0 0 186.214 0.975 20 30 ACEDRN N#CCC(=O)N1CCCOCC1 61920824 572465092 /nfs/dbraw/zinc/46/50/92/572465092.db2.gz YDSZDFNKLFKRTD-UHFFFAOYSA-N 0 0 168.196 0.149 20 30 ACEDRN C#CCONC(=O)c1nccs1 307318464 572465328 /nfs/dbraw/zinc/46/53/28/572465328.db2.gz MCORSMUPEMKTFF-UHFFFAOYSA-N 0 0 182.204 0.438 20 30 ACEDRN CCCON=C(N)[C@H]1CCCO1 308037430 572466108 /nfs/dbraw/zinc/46/61/08/572466108.db2.gz LJTUJLCBFRQAMQ-SSDOTTSWSA-N 0 0 172.228 0.864 20 30 ACEDRN C#CCN1C[C@@H](C)O[C@@H](COC)C1 307372794 572467450 /nfs/dbraw/zinc/46/74/50/572467450.db2.gz VMFVSNPCRXFKKL-NXEZZACHSA-N 0 0 183.251 0.355 20 30 ACEDRN C#CCN(C1CC1)S(C)(=O)=O 307386389 572467566 /nfs/dbraw/zinc/46/75/66/572467566.db2.gz LODZVHHFBASUGU-UHFFFAOYSA-N 0 0 173.237 0.044 20 30 ACEDRN C#CCOC(=O)c1c[nH]nc1C 307338468 572467812 /nfs/dbraw/zinc/46/78/12/572467812.db2.gz UPFBQQVZRJILCL-UHFFFAOYSA-N 0 0 164.164 0.508 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccncn1 235068930 572469251 /nfs/dbraw/zinc/46/92/51/572469251.db2.gz NGVPWMWMEGDGRV-ZETCQYMHSA-N 0 0 190.206 0.252 20 30 ACEDRN CC[C@@H]([NH2+][C@H](C)CC#N)C(=O)[O-] 238259354 572475067 /nfs/dbraw/zinc/47/50/67/572475067.db2.gz YJSJMSVSYYZWAX-RNFRBKRXSA-N 0 0 170.212 0.741 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1cccnn1 235068869 572470617 /nfs/dbraw/zinc/47/06/17/572470617.db2.gz AWMAKRPVEHNCIA-ZETCQYMHSA-N 0 0 190.206 0.252 20 30 ACEDRN C#CCN1C[C@H](C)O[C@H](COC)C1 307372795 572470820 /nfs/dbraw/zinc/47/08/20/572470820.db2.gz VMFVSNPCRXFKKL-UWVGGRQHSA-N 0 0 183.251 0.355 20 30 ACEDRN C#C[C@H](C)N(C)C(=S)NC1CC1 307323601 572470870 /nfs/dbraw/zinc/47/08/70/572470870.db2.gz JBHDYCRQTPLCBT-ZETCQYMHSA-N 0 0 182.292 0.977 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1ccncn1 307383974 572471120 /nfs/dbraw/zinc/47/11/20/572471120.db2.gz FLNJYKLWSGEKIX-QMMMGPOBSA-N 0 0 189.218 0.618 20 30 ACEDRN CN(CCC#N)Cc1ncnn1C 83971304 572471243 /nfs/dbraw/zinc/47/12/43/572471243.db2.gz KXWAEPHTIOOLNE-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN C=C(C)CNC(=O)CC1OCCO1 307308301 572475039 /nfs/dbraw/zinc/47/50/39/572475039.db2.gz DWVNRMHQMKUNHO-UHFFFAOYSA-N 0 0 185.223 0.442 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N(C)OC 308038435 572471813 /nfs/dbraw/zinc/47/18/13/572471813.db2.gz LYBSRZGGYRICKD-MRVPVSSYSA-N 0 0 170.212 0.946 20 30 ACEDRN C#CCCN1CC[S@](=O)[C@@H](C)[C@@H]1C 307300292 572472360 /nfs/dbraw/zinc/47/23/60/572472360.db2.gz WCDHYHMZHUWDBM-KWBADKCTSA-N 0 0 199.319 0.851 20 30 ACEDRN C#CCNC(=O)CCC(C)(C)O 308038405 572472377 /nfs/dbraw/zinc/47/23/77/572472377.db2.gz LVVFVMFRYWBZIX-UHFFFAOYSA-N 0 0 169.224 0.287 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C(F)F 235073383 572472749 /nfs/dbraw/zinc/47/27/49/572472749.db2.gz LFWAUUMBGZFRBD-BYPYZUCNSA-N 0 0 162.139 0.622 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)CCCF 308037977 572472869 /nfs/dbraw/zinc/47/28/69/572472869.db2.gz LPZQORZNRYPDQR-ZETCQYMHSA-N 0 0 193.243 0.287 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N(C)OC 308038436 572473281 /nfs/dbraw/zinc/47/32/81/572473281.db2.gz LYBSRZGGYRICKD-QMMMGPOBSA-N 0 0 170.212 0.946 20 30 ACEDRN CC#CC(=O)Nc1ccnn1C 307316710 572473959 /nfs/dbraw/zinc/47/39/59/572473959.db2.gz JTZDJOZWEOFOHA-UHFFFAOYSA-N 0 0 163.180 0.382 20 30 ACEDRN Cc1cc(CNC(=O)CC#N)no1 44727535 572475439 /nfs/dbraw/zinc/47/54/39/572475439.db2.gz YQPMUQZEGQDANV-UHFFFAOYSA-N 0 0 179.179 0.513 20 30 ACEDRN C#CCNC(=S)NCC1CCC1 307303014 572475582 /nfs/dbraw/zinc/47/55/82/572475582.db2.gz ZZABGLLMEGMUHG-UHFFFAOYSA-N 0 0 182.292 0.884 20 30 ACEDRN C#C[C@@H](NC(=O)c1cn[nH]n1)C(C)C 300925657 572477584 /nfs/dbraw/zinc/47/75/84/572477584.db2.gz NGPSCDZFIRXQBZ-SSDOTTSWSA-N 0 0 192.222 0.192 20 30 ACEDRN COC[C@@H](C)CC(=O)NCCC#N 87421375 572478020 /nfs/dbraw/zinc/47/80/20/572478020.db2.gz WBCXFTYRYNAZMI-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN COC[C@H](C)CC(=O)NCCC#N 87421377 572478590 /nfs/dbraw/zinc/47/85/90/572478590.db2.gz WBCXFTYRYNAZMI-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN N#CCCNC(=O)C[C@H]1CCCCO1 87419729 572478673 /nfs/dbraw/zinc/47/86/73/572478673.db2.gz DKDMJWOZXRXIGA-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCNC(=O)C[C@@H]1CCCCO1 87419728 572478909 /nfs/dbraw/zinc/47/89/09/572478909.db2.gz DKDMJWOZXRXIGA-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC 44808830 572479889 /nfs/dbraw/zinc/47/98/89/572479889.db2.gz NEFIZVMAZOOCNX-YFKPBYRVSA-N 0 0 126.159 0.282 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)C 44812256 572482135 /nfs/dbraw/zinc/48/21/35/572482135.db2.gz IWYJMQWDUNLMMF-RXMQYKEDSA-N 0 0 126.159 0.234 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC(CO)CC1 44814580 572481167 /nfs/dbraw/zinc/48/11/67/572481167.db2.gz BZXKGGWPQIRYKX-MRVPVSSYSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H](C#N)C(=O)NC1CCOCC1 44823462 572481280 /nfs/dbraw/zinc/48/12/80/572481280.db2.gz BAGZFZBZLLIVAW-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC(O)CC1 44811675 572481483 /nfs/dbraw/zinc/48/14/83/572481483.db2.gz AWGFKHJRCDYXBY-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)NC1CC1 44808796 572481512 /nfs/dbraw/zinc/48/15/12/572481512.db2.gz OXXNRMQPJCAXQT-RXMQYKEDSA-N 0 0 138.170 0.425 20 30 ACEDRN CNC(=O)C1(C#N)CCOCC1 44764557 572482090 /nfs/dbraw/zinc/48/20/90/572482090.db2.gz TVNKZTVXLHACAR-UHFFFAOYSA-N 0 0 168.196 0.053 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCC[C@@H]1CO 44824162 572482210 /nfs/dbraw/zinc/48/22/10/572482210.db2.gz BHCSBBLIBHVOJO-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)NC 44808831 572482473 /nfs/dbraw/zinc/48/24/73/572482473.db2.gz NEFIZVMAZOOCNX-RXMQYKEDSA-N 0 0 126.159 0.282 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC(O)CC1 44811657 572482563 /nfs/dbraw/zinc/48/25/63/572482563.db2.gz MNJPAHDLBZMHAB-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC(O)CC1 44811659 572482702 /nfs/dbraw/zinc/48/27/02/572482702.db2.gz MNJPAHDLBZMHAB-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@H](CO)C1 44823416 572483379 /nfs/dbraw/zinc/48/33/79/572483379.db2.gz HDDUZAAPAHSGLD-BDAKNGLRSA-N 0 0 196.250 0.377 20 30 ACEDRN C=CCN(C(=O)c1nc[nH]n1)C(C)C 87442500 572484289 /nfs/dbraw/zinc/48/42/89/572484289.db2.gz UPBSYNHFAMWVAL-UHFFFAOYSA-N 0 0 194.238 0.841 20 30 ACEDRN C#C[C@H](NC(=O)c1nnc[nH]1)C(C)C 300947935 572485629 /nfs/dbraw/zinc/48/56/29/572485629.db2.gz PKBGSDFXFZIPPI-ZETCQYMHSA-N 0 0 192.222 0.192 20 30 ACEDRN C#CCNC(=O)NOCC(C)C 308040709 572487156 /nfs/dbraw/zinc/48/71/56/572487156.db2.gz NFHFBVJOWUQKJG-UHFFFAOYSA-N 0 0 170.212 0.506 20 30 ACEDRN C[C@H](C#N)C[N@H+](C)[C@H](C(=O)[O-])C1CC1 84094297 572487195 /nfs/dbraw/zinc/48/71/95/572487195.db2.gz PPLXOIXQILCKLL-APPZFPTMSA-N 0 0 196.250 0.941 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1nc[nH]n1 87442575 572487236 /nfs/dbraw/zinc/48/72/36/572487236.db2.gz NGSCGCIBOZWYPJ-LURJTMIESA-N 0 0 193.210 0.036 20 30 ACEDRN C#C[C@H](NC(=O)N(C)C)C(C)C 300999985 572487543 /nfs/dbraw/zinc/48/75/43/572487543.db2.gz WYQANACQCYXVJC-QMMMGPOBSA-N 0 0 168.240 0.915 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1nc[nH]n1 87442572 572488645 /nfs/dbraw/zinc/48/86/45/572488645.db2.gz NGSCGCIBOZWYPJ-ZCFIWIBFSA-N 0 0 193.210 0.036 20 30 ACEDRN C#CCOC(=O)c1ccncc1N 307419250 572490841 /nfs/dbraw/zinc/49/08/41/572490841.db2.gz XWPLPSFMNLOSFL-UHFFFAOYSA-N 0 0 176.175 0.454 20 30 ACEDRN C#CC(=O)N1CC[C@]2(CCOC2)C1 307496365 572491411 /nfs/dbraw/zinc/49/14/11/572491411.db2.gz RSAYSCJSQFYVGI-JTQLQIEISA-N 0 0 179.219 0.259 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)c1nc[nH]n1 87444165 572492296 /nfs/dbraw/zinc/49/22/96/572492296.db2.gz CLDIBTXTZAXZFT-ZCFIWIBFSA-N 0 0 193.210 0.179 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)c1nc[nH]n1 87444163 572492606 /nfs/dbraw/zinc/49/26/06/572492606.db2.gz CLDIBTXTZAXZFT-LURJTMIESA-N 0 0 193.210 0.179 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1C[C@@H](C)O 307416559 572492971 /nfs/dbraw/zinc/49/29/71/572492971.db2.gz VOGSNIXAOPROQP-RKDXNWHRSA-N 0 0 181.235 0.382 20 30 ACEDRN C[N@H+](CCC#N)[C@H](C(=O)[O-])C1CC1 84093042 572496903 /nfs/dbraw/zinc/49/69/03/572496903.db2.gz JJSRFPFTAMGQBZ-QMMMGPOBSA-N 0 0 182.223 0.695 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCCOC1 44984033 572499682 /nfs/dbraw/zinc/49/96/82/572499682.db2.gz SGMAKFDTVCUWCS-QMMMGPOBSA-N 0 0 182.223 0.443 20 30 ACEDRN C[N@H+](CCC#N)[C@@H](C(=O)[O-])C1CC1 84093047 572500158 /nfs/dbraw/zinc/50/01/58/572500158.db2.gz JJSRFPFTAMGQBZ-MRVPVSSYSA-N 0 0 182.223 0.695 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCCOC1 44984031 572500384 /nfs/dbraw/zinc/50/03/84/572500384.db2.gz SGMAKFDTVCUWCS-MRVPVSSYSA-N 0 0 182.223 0.443 20 30 ACEDRN Cc1cc(CNCC#N)on1 44991608 572501110 /nfs/dbraw/zinc/50/11/10/572501110.db2.gz YSDXSGGSVYRZQT-UHFFFAOYSA-N 0 0 151.169 0.596 20 30 ACEDRN Cc1noc(CNC(=O)[C@@H](C)C#N)n1 45008233 572501853 /nfs/dbraw/zinc/50/18/53/572501853.db2.gz CDECBRVGAYQEFV-YFKPBYRVSA-N 0 0 194.194 0.154 20 30 ACEDRN Cc1nccc(CNC(=O)CC#N)n1 45008092 572503787 /nfs/dbraw/zinc/50/37/87/572503787.db2.gz RZVNJDWEZBZRPZ-UHFFFAOYSA-N 0 0 190.206 0.315 20 30 ACEDRN Cc1noc(CNC(=O)[C@H](C)C#N)n1 45008237 572503921 /nfs/dbraw/zinc/50/39/21/572503921.db2.gz CDECBRVGAYQEFV-RXMQYKEDSA-N 0 0 194.194 0.154 20 30 ACEDRN CN(CC#N)[C@H]1CCCCNC1=O 45059762 572504471 /nfs/dbraw/zinc/50/44/71/572504471.db2.gz VJXWYQJHXALNJD-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCCCO 308042790 572504485 /nfs/dbraw/zinc/50/44/85/572504485.db2.gz OBFBFSXKLZNSEA-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN CN(CC#N)C(=O)c1ccon1 45049294 572504497 /nfs/dbraw/zinc/50/44/97/572504497.db2.gz VWUMNMFOQVJJRK-UHFFFAOYSA-N 0 0 165.152 0.270 20 30 ACEDRN Cc1cc(CNC(=O)CC#N)on1 45008246 572504997 /nfs/dbraw/zinc/50/49/97/572504997.db2.gz PZWVSSXFVTWWLA-UHFFFAOYSA-N 0 0 179.179 0.513 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NCC 308043494 572506819 /nfs/dbraw/zinc/50/68/19/572506819.db2.gz OHSVCJXFWZUZOG-MRVPVSSYSA-N 0 0 168.240 0.076 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCC#CC 307412386 572510122 /nfs/dbraw/zinc/51/01/22/572510122.db2.gz RCMNONYNYNGGAY-VIFPVBQESA-N 0 0 178.235 0.721 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NCC 308043495 572508081 /nfs/dbraw/zinc/50/80/81/572508081.db2.gz OHSVCJXFWZUZOG-QMMMGPOBSA-N 0 0 168.240 0.076 20 30 ACEDRN CC(C)CNN=Cc1c[nH]cn1 308042993 572508302 /nfs/dbraw/zinc/50/83/02/572508302.db2.gz OBRSDRKSVOSZOV-UHFFFAOYSA-N 0 0 166.228 0.989 20 30 ACEDRN C#Cc1ccccc1CC(=O)NO 307436226 572508974 /nfs/dbraw/zinc/50/89/74/572508974.db2.gz SRENJVZOVIQWPJ-UHFFFAOYSA-N 0 0 175.187 0.716 20 30 ACEDRN C#CCNC(=O)NC1(C2CC2)CC1 307438617 572509690 /nfs/dbraw/zinc/50/96/90/572509690.db2.gz VUDNETNRTQTDFK-UHFFFAOYSA-N 0 0 178.235 0.861 20 30 ACEDRN CC(C)C(=O)Nc1nn(C)cc1C#N 127146805 572509788 /nfs/dbraw/zinc/50/97/88/572509788.db2.gz HJUADZCQASBLDS-UHFFFAOYSA-N 0 0 192.222 0.886 20 30 ACEDRN CC#CC(=O)N[C@H](CC)COC 308045921 572511748 /nfs/dbraw/zinc/51/17/48/572511748.db2.gz PKOPVNLQWGWVTR-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCOC(=O)C1CCC(O)CC1 307411603 572510206 /nfs/dbraw/zinc/51/02/06/572510206.db2.gz PWQFLQGSAUTPCU-UHFFFAOYSA-N 0 0 182.219 0.714 20 30 ACEDRN C#CC(=O)N1CCCO[C@@H](CC)C1 307419980 572510310 /nfs/dbraw/zinc/51/03/10/572510310.db2.gz YNAASJQKZMEOMR-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC1CC1 307475304 572510748 /nfs/dbraw/zinc/51/07/48/572510748.db2.gz TYINHVMSPVGVPU-SSDOTTSWSA-N 0 0 166.224 0.717 20 30 ACEDRN C[C@@H](C#N)NC(=O)CSCC#N 308046376 572510940 /nfs/dbraw/zinc/51/09/40/572510940.db2.gz PQLMBJVPORZTGN-LURJTMIESA-N 0 0 183.236 0.271 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CCC1(C)C 307458987 572510946 /nfs/dbraw/zinc/51/09/46/572510946.db2.gz ALTMZHYYIYPTDP-QMMMGPOBSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1cnn(C)c1 45136869 572511321 /nfs/dbraw/zinc/51/13/21/572511321.db2.gz FEUNHWJSGPKKKE-SSDOTTSWSA-N 0 0 192.222 0.196 20 30 ACEDRN C=C(Cl)CN(C)CC(N)=O 307423579 572511331 /nfs/dbraw/zinc/51/13/31/572511331.db2.gz NNBQBFOPHGESKC-UHFFFAOYSA-N 0 0 162.620 0.156 20 30 ACEDRN CC#CC(=O)N(CC)CCOC 308045060 572511641 /nfs/dbraw/zinc/51/16/41/572511641.db2.gz OYTVPXIPJYKFTC-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)COC 308046193 572511833 /nfs/dbraw/zinc/51/18/33/572511833.db2.gz PKOPVNLQWGWVTR-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCOC(=O)[C@H]1CCCOC1 307498593 572513235 /nfs/dbraw/zinc/51/32/35/572513235.db2.gz SNHHQRDGEHPIEE-QMMMGPOBSA-N 0 0 168.192 0.589 20 30 ACEDRN C#CCNC(=O)C1(OC)CCC1 307442515 572513656 /nfs/dbraw/zinc/51/36/56/572513656.db2.gz NSDUFASTQGJCED-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN C#Cc1cncc(C(=O)NO)c1 307441414 572514099 /nfs/dbraw/zinc/51/40/99/572514099.db2.gz ANGVGIFWFVWNOM-UHFFFAOYSA-N 0 0 162.148 0.182 20 30 ACEDRN C[C@@H](CO)S(=O)(=O)CCCC#N 308047191 572515365 /nfs/dbraw/zinc/51/53/65/572515365.db2.gz PYMHMBFKUMZEOZ-ZETCQYMHSA-N 0 0 191.252 0.086 20 30 ACEDRN C#CC(=O)N1CC[C@@]2(CCOC2)C1 307496371 572515616 /nfs/dbraw/zinc/51/56/16/572515616.db2.gz RSAYSCJSQFYVGI-SNVBAGLBSA-N 0 0 179.219 0.259 20 30 ACEDRN C[C@H](CO)S(=O)(=O)CCCC#N 308047190 572516225 /nfs/dbraw/zinc/51/62/25/572516225.db2.gz PYMHMBFKUMZEOZ-SSDOTTSWSA-N 0 0 191.252 0.086 20 30 ACEDRN CC#CCN(C)CC1OCCO1 307422160 572516291 /nfs/dbraw/zinc/51/62/91/572516291.db2.gz MYDOIBXAYOFXFG-UHFFFAOYSA-N 0 0 169.224 0.314 20 30 ACEDRN C#CCNS(=O)(=O)CCCCC 308051923 572516503 /nfs/dbraw/zinc/51/65/03/572516503.db2.gz SKMIHZJZRBJVLC-UHFFFAOYSA-N 0 0 189.280 0.729 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CCCS1 307419429 572516599 /nfs/dbraw/zinc/51/65/99/572516599.db2.gz KVRUVCAILIECIQ-MRVPVSSYSA-N 0 0 198.291 0.814 20 30 ACEDRN C#CCOC(=O)[C@H](O)C(C)(C)C 308049502 572517768 /nfs/dbraw/zinc/51/77/68/572517768.db2.gz RGVPTFIZMFWIMJ-ZETCQYMHSA-N 0 0 170.208 0.570 20 30 ACEDRN CCCC(=O)O[C@@H](C#N)COC 308049500 572518479 /nfs/dbraw/zinc/51/84/79/572518479.db2.gz RGSLXBRHNVLCCC-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CCNC(=O)C[C@@](C)(O)C=C 308051051 572519477 /nfs/dbraw/zinc/51/94/77/572519477.db2.gz SACQHUVCKRPMMP-VIFPVBQESA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCNC(=O)C[C@](C)(O)C=C 308051049 572519509 /nfs/dbraw/zinc/51/95/09/572519509.db2.gz SACQHUVCKRPMMP-SECBINFHSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCOC(=O)[C@@H](O)C(C)(C)C 308049501 572519587 /nfs/dbraw/zinc/51/95/87/572519587.db2.gz RGVPTFIZMFWIMJ-SSDOTTSWSA-N 0 0 170.208 0.570 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](OC)C1 307412342 572519988 /nfs/dbraw/zinc/51/99/88/572519988.db2.gz QVBLBNWDQKXSAY-QMMMGPOBSA-N 0 0 182.223 0.050 20 30 ACEDRN CCCC(=O)O[C@H](C#N)COC 308049499 572520127 /nfs/dbraw/zinc/52/01/27/572520127.db2.gz RGSLXBRHNVLCCC-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN C#C[C@](C)(CC)[NH2+]CCC(=O)[O-] 238288105 572521577 /nfs/dbraw/zinc/52/15/77/572521577.db2.gz CAROMJDLNDRGRL-SECBINFHSA-N 0 0 169.224 0.853 20 30 ACEDRN C[C@]1(C(=O)[O-])CC[N@H+](CCC#N)C1 62935113 572522527 /nfs/dbraw/zinc/52/25/27/572522527.db2.gz HFJXMBSDCHYCHB-VIFPVBQESA-N 0 0 182.223 0.697 20 30 ACEDRN CCON=Cc1csnn1 307786094 572522573 /nfs/dbraw/zinc/52/25/73/572522573.db2.gz NGRGGWSMUPRHDN-UHFFFAOYSA-N 0 0 157.198 0.909 20 30 ACEDRN C[C@@]1(C(=O)[O-])CC[N@H+](CCC#N)C1 62935114 572522707 /nfs/dbraw/zinc/52/27/07/572522707.db2.gz HFJXMBSDCHYCHB-SECBINFHSA-N 0 0 182.223 0.697 20 30 ACEDRN C#CCONC(=O)c1ncccc1C 307482562 572523075 /nfs/dbraw/zinc/52/30/75/572523075.db2.gz RGMMCXUEHCIJOU-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN C=C(CO)C(=O)Nc1cccnc1 307479827 572528121 /nfs/dbraw/zinc/52/81/21/572528121.db2.gz JUVZUQSSIRKNBF-UHFFFAOYSA-N 0 0 178.191 0.569 20 30 ACEDRN COC(=O)N(C)[C@H](C)CC#N 63094761 572528244 /nfs/dbraw/zinc/52/82/44/572528244.db2.gz GTKVHFSBWRWGLK-ZCFIWIBFSA-N 0 0 156.185 0.987 20 30 ACEDRN C#CCN(C)c1nccc(OC)n1 307417099 572528446 /nfs/dbraw/zinc/52/84/46/572528446.db2.gz KMWQLLGKAPRPKP-UHFFFAOYSA-N 0 0 177.207 0.555 20 30 ACEDRN C=CCN(C)C(=O)CC1OCCO1 307419780 572528622 /nfs/dbraw/zinc/52/86/22/572528622.db2.gz LYKSZGXUVIZQOA-UHFFFAOYSA-N 0 0 185.223 0.394 20 30 ACEDRN C[C@H](CC#N)[N@H+](C)CC(=O)[O-] 63087164 572529054 /nfs/dbraw/zinc/52/90/54/572529054.db2.gz IBUUWXCBZFQDLH-ZCFIWIBFSA-N 0 0 156.185 0.305 20 30 ACEDRN C[C@@H](CC#N)[N@H+](C)CC(=O)[O-] 63087163 572529637 /nfs/dbraw/zinc/52/96/37/572529637.db2.gz IBUUWXCBZFQDLH-LURJTMIESA-N 0 0 156.185 0.305 20 30 ACEDRN COC(=O)N(C)[C@@H](C)CC#N 63094759 572530078 /nfs/dbraw/zinc/53/00/78/572530078.db2.gz GTKVHFSBWRWGLK-LURJTMIESA-N 0 0 156.185 0.987 20 30 ACEDRN C=CC(=O)N(C)[C@@H](C)CC#N 63090917 572531002 /nfs/dbraw/zinc/53/10/02/572531002.db2.gz QWEGLAWYSNCOPU-ZETCQYMHSA-N 0 0 152.197 0.933 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CCCS1 307419431 572533687 /nfs/dbraw/zinc/53/36/87/572533687.db2.gz KVRUVCAILIECIQ-QMMMGPOBSA-N 0 0 198.291 0.814 20 30 ACEDRN C#CC(=O)N1CCCO[C@H](CC)C1 307419978 572534104 /nfs/dbraw/zinc/53/41/04/572534104.db2.gz YNAASJQKZMEOMR-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C=C(Cl)CN1CCn2cnnc2C1 307443043 572534690 /nfs/dbraw/zinc/53/46/90/572534690.db2.gz AZSSIBXUHDVEMI-UHFFFAOYSA-N 0 0 198.657 0.846 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCC#CC 307412385 572534846 /nfs/dbraw/zinc/53/48/46/572534846.db2.gz RCMNONYNYNGGAY-SECBINFHSA-N 0 0 178.235 0.721 20 30 ACEDRN C=CCC[N@H+]1CCOC[C@@H]1CC(=O)[O-] 87507777 572535245 /nfs/dbraw/zinc/53/52/45/572535245.db2.gz QVLHLNHKRYHWAB-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN CC#CC(=O)N(C)c1cnn(C)c1 307402631 572536304 /nfs/dbraw/zinc/53/63/04/572536304.db2.gz IIUWFMCDUGSJMD-UHFFFAOYSA-N 0 0 177.207 0.406 20 30 ACEDRN C#C[C@@](C)(CC)[NH2+]CCC(=O)[O-] 238296403 572536443 /nfs/dbraw/zinc/53/64/43/572536443.db2.gz CAROMJDLNDRGRL-VIFPVBQESA-N 0 0 169.224 0.853 20 30 ACEDRN C=C(C)C[N@@H+]1CCOC[C@H]1CC(=O)[O-] 87507595 572536594 /nfs/dbraw/zinc/53/65/94/572536594.db2.gz ZXWLRSGJACLAMV-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN CC(=O)NOCCC(C)(C)C#N 308053124 572537008 /nfs/dbraw/zinc/53/70/08/572537008.db2.gz SVSQRCWUMZNKFW-UHFFFAOYSA-N 0 0 170.212 0.994 20 30 ACEDRN C=CCC[N@H+]1CCOC[C@H]1CC(=O)[O-] 87507780 572537113 /nfs/dbraw/zinc/53/71/13/572537113.db2.gz QVLHLNHKRYHWAB-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=C(C)C[N@@H+]1CCOC[C@@H]1CC(=O)[O-] 87507593 572537737 /nfs/dbraw/zinc/53/77/37/572537737.db2.gz ZXWLRSGJACLAMV-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1C[C@H](C)O 307415762 572538185 /nfs/dbraw/zinc/53/81/85/572538185.db2.gz VOGSNIXAOPROQP-IUCAKERBSA-N 0 0 181.235 0.382 20 30 ACEDRN C=CCNC(=O)[C@@H](O)C(C)(C)C 308053881 572538332 /nfs/dbraw/zinc/53/83/32/572538332.db2.gz TWFXBVDVSFYMHS-SSDOTTSWSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)[C@H](O)C(C)(C)C 308053885 572539323 /nfs/dbraw/zinc/53/93/23/572539323.db2.gz TWFXBVDVSFYMHS-ZETCQYMHSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCCC(=O)N1CC(O)(C2CC2)C1 84375703 572541260 /nfs/dbraw/zinc/54/12/60/572541260.db2.gz WKBDLJWZWZHZAT-UHFFFAOYSA-N 0 0 195.262 0.936 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnc[nH]1 307563473 572541760 /nfs/dbraw/zinc/54/17/60/572541760.db2.gz AQNQHPFWNPORDH-SSDOTTSWSA-N 0 0 177.207 0.551 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1=COCC1 307578929 572542199 /nfs/dbraw/zinc/54/21/99/572542199.db2.gz OMWJZFFFXCRMLQ-SSDOTTSWSA-N 0 0 167.208 0.981 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nccc(N)n1 307576432 572542476 /nfs/dbraw/zinc/54/24/76/572542476.db2.gz KDPSUTXNDLCQFM-MRVPVSSYSA-N 0 0 190.250 0.512 20 30 ACEDRN C#CC(=O)NC[C@@H](CC)OC 307569764 572542910 /nfs/dbraw/zinc/54/29/10/572542910.db2.gz WSWGAIZVTMZMHH-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CCN(C)Cc1cnns1 307592030 572543620 /nfs/dbraw/zinc/54/36/20/572543620.db2.gz DTLYHWYVEJBGCJ-UHFFFAOYSA-N 0 0 167.237 0.603 20 30 ACEDRN C#CCONC(=O)c1ccnc(C)n1 307595014 572543722 /nfs/dbraw/zinc/54/37/22/572543722.db2.gz KXTUTNYCAUYZKV-UHFFFAOYSA-N 0 0 191.190 0.080 20 30 ACEDRN CC(C)C1(O)CN(CCCC#N)C1 84376618 572543816 /nfs/dbraw/zinc/54/38/16/572543816.db2.gz MJVUDUNNGRLGDE-UHFFFAOYSA-N 0 0 182.267 0.993 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1C[C@H](C)O 307541356 572544707 /nfs/dbraw/zinc/54/47/07/572544707.db2.gz OAHFFEMUOBLQRX-VHSXEESVSA-N 0 0 195.262 0.772 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]1C[C@H](C)O 307541353 572545202 /nfs/dbraw/zinc/54/52/02/572545202.db2.gz OAHFFEMUOBLQRX-UWVGGRQHSA-N 0 0 195.262 0.772 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1C[C@@H](C)O 307541350 572545244 /nfs/dbraw/zinc/54/52/44/572545244.db2.gz OAHFFEMUOBLQRX-NXEZZACHSA-N 0 0 195.262 0.772 20 30 ACEDRN C=C[C@H](C)NC(=O)C1=COCC1 307578930 572545618 /nfs/dbraw/zinc/54/56/18/572545618.db2.gz OMWJZFFFXCRMLQ-ZETCQYMHSA-N 0 0 167.208 0.981 20 30 ACEDRN CC1(C)CCC1=NOCC(N)=O 308060502 572547032 /nfs/dbraw/zinc/54/70/32/572547032.db2.gz WFVHAJYMJKMNLM-UHFFFAOYSA-N 0 0 170.212 0.664 20 30 ACEDRN C#CCNC(=O)[C@H]1CC[C@@H](CC)O1 307528769 572547945 /nfs/dbraw/zinc/54/79/45/572547945.db2.gz KYDHYPZABCUXNY-RKDXNWHRSA-N 0 0 181.235 0.693 20 30 ACEDRN C=C(Cl)Cn1cnn(C)c1=O 307575225 572548507 /nfs/dbraw/zinc/54/85/07/572548507.db2.gz IIUUOTLKMIEWCM-UHFFFAOYSA-N 0 0 173.603 0.334 20 30 ACEDRN C#CCCN1CC[S@@](=O)C[C@H](C)C1 307577220 572548535 /nfs/dbraw/zinc/54/85/35/572548535.db2.gz LRRPXSADVVMFBP-ZWNOBZJWSA-N 0 0 199.319 0.710 20 30 ACEDRN C#CCN1CCOC[C@]12CCOC2 307599223 572549105 /nfs/dbraw/zinc/54/91/05/572549105.db2.gz PXBAKBWVJIZHAM-SNVBAGLBSA-N 0 0 181.235 0.111 20 30 ACEDRN C=CCOC(=O)[C@H](C)S(C)(=O)=O 308060448 572549508 /nfs/dbraw/zinc/54/95/08/572549508.db2.gz WEDDWZPWHPONEV-LURJTMIESA-N 0 0 192.236 0.149 20 30 ACEDRN C#CCNC(=O)N[C@H](C#C)CC 307527517 572549516 /nfs/dbraw/zinc/54/95/16/572549516.db2.gz SFOXEXYFFHRBMT-MRVPVSSYSA-N 0 0 164.208 0.331 20 30 ACEDRN CC#CCOC(=O)C1=COCC1 307583033 572552122 /nfs/dbraw/zinc/55/21/22/572552122.db2.gz XIIFSMUSSNHPFR-UHFFFAOYSA-N 0 0 166.176 0.857 20 30 ACEDRN C#CCNC(=O)[C@@H]1CC[C@H](CC)O1 307528768 572552590 /nfs/dbraw/zinc/55/25/90/572552590.db2.gz KYDHYPZABCUXNY-IUCAKERBSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CC(=O)N1C2CCC1CC2 307582016 572554093 /nfs/dbraw/zinc/55/40/93/572554093.db2.gz TVWQZKUUHGNFBH-UHFFFAOYSA-N 0 0 149.193 0.773 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1ccoc1 307552152 572555370 /nfs/dbraw/zinc/55/53/70/572555370.db2.gz PYTOVRDOCZYTOZ-QMMMGPOBSA-N 0 0 177.203 0.960 20 30 ACEDRN C#CCNC(=O)[C@@H]1CC[C@@H](CC)O1 307528766 572557026 /nfs/dbraw/zinc/55/70/26/572557026.db2.gz KYDHYPZABCUXNY-BDAKNGLRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CCCN1CC[S@](=O)C[C@@H](C)C1 307577217 572559974 /nfs/dbraw/zinc/55/99/74/572559974.db2.gz LRRPXSADVVMFBP-GWCFXTLKSA-N 0 0 199.319 0.710 20 30 ACEDRN CCCC(=O)OCC#CCOC 308062777 572561935 /nfs/dbraw/zinc/56/19/35/572561935.db2.gz XCPKQGZMCUAQOV-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C#CCNC(=O)N[C@@H](C#C)CC 307527523 572563300 /nfs/dbraw/zinc/56/33/00/572563300.db2.gz SFOXEXYFFHRBMT-QMMMGPOBSA-N 0 0 164.208 0.331 20 30 ACEDRN CC#CCSc1nnc(C)n1N 306192177 572566711 /nfs/dbraw/zinc/56/67/11/572566711.db2.gz SBMIYCLQCZKKHI-UHFFFAOYSA-N 0 0 182.252 0.416 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC[C@H]1CCO 306187034 572566602 /nfs/dbraw/zinc/56/66/02/572566602.db2.gz NPAYQRMKKGNBNE-DTWKUNHWSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C(C)(C)C 306169710 572567451 /nfs/dbraw/zinc/56/74/51/572567451.db2.gz WQXJRNHWQQMOTD-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN C=C(Cl)CN1C[C@@H]2[C@@H](CO)[C@@H]2C1 307573006 572567964 /nfs/dbraw/zinc/56/79/64/572567964.db2.gz ZOPZJPDURDNVMJ-BRPSZJMVSA-N 0 0 187.670 0.909 20 30 ACEDRN C#CCONC(=O)c1c[nH]nc1C 306180112 572568227 /nfs/dbraw/zinc/56/82/27/572568227.db2.gz XLGURFMECYGQIN-UHFFFAOYSA-N 0 0 179.179 0.013 20 30 ACEDRN C#CC(=O)N1CCOC(C)(C)[C@H]1C 307555270 572568980 /nfs/dbraw/zinc/56/89/80/572568980.db2.gz SYGNMYXVECQGDS-MRVPVSSYSA-N 0 0 181.235 0.646 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC#CC 306151902 572569098 /nfs/dbraw/zinc/56/90/98/572569098.db2.gz HVNUXYCWKULTGQ-VIFPVBQESA-N 0 0 178.235 0.721 20 30 ACEDRN C#CCOC(=O)CCOC 307586681 572569790 /nfs/dbraw/zinc/56/97/90/572569790.db2.gz QLFSFYLTQWXUTR-UHFFFAOYSA-N 0 0 142.154 0.199 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H]1CCOC1 307596935 572570088 /nfs/dbraw/zinc/57/00/88/572570088.db2.gz NBCRLVNPTIVLQR-ONGXEEELSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCONC(=O)[C@H]1CC1(C)C 306288373 572570431 /nfs/dbraw/zinc/57/04/31/572570431.db2.gz MPJJFAIQRUGISB-SSDOTTSWSA-N 0 0 167.208 0.714 20 30 ACEDRN C#CCN(C)[C@H]1CC(C)(C)OC1=O 306288394 572570839 /nfs/dbraw/zinc/57/08/39/572570839.db2.gz MOUWUNYNMPGYOU-QMMMGPOBSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCONC(=O)[C@H](C)CC 307567645 572573300 /nfs/dbraw/zinc/57/33/00/572573300.db2.gz QXBIVDKDZAVCNK-SSDOTTSWSA-N 0 0 155.197 0.714 20 30 ACEDRN C#CCONC(=O)c1cccc(=O)[nH]1 307550524 572571290 /nfs/dbraw/zinc/57/12/90/572571290.db2.gz XVDPSHBJLNOIBX-UHFFFAOYSA-N 0 0 192.174 0.082 20 30 ACEDRN C#CCCN1CC(=O)N(C)C[C@H]1C 307528151 572571305 /nfs/dbraw/zinc/57/13/05/572571305.db2.gz SSPYOGVSTMCTEL-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN C#CCONC(=O)c1ocnc1C 306259744 572571528 /nfs/dbraw/zinc/57/15/28/572571528.db2.gz SJPKZQJMUIUVQO-UHFFFAOYSA-N 0 0 180.163 0.278 20 30 ACEDRN C#CC(=O)N1CCCOC[C@@H]1C 306296117 572571876 /nfs/dbraw/zinc/57/18/76/572571876.db2.gz WTVUJDVPVFWLKM-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCN[C@H](C)c1noc(C)n1 306261865 572571980 /nfs/dbraw/zinc/57/19/80/572571980.db2.gz WNOGUQXJGAKIBP-ZCFIWIBFSA-N 0 0 165.196 0.662 20 30 ACEDRN C#CC(=O)Nc1nnc(C2CC2)s1 306199345 572572151 /nfs/dbraw/zinc/57/21/51/572572151.db2.gz ZUYWHCVACLOVCL-UHFFFAOYSA-N 0 0 193.231 0.987 20 30 ACEDRN C#C[C@H](C)Nc1ncnc2n[nH]cc12 306265470 572572386 /nfs/dbraw/zinc/57/23/86/572572386.db2.gz PAXAOIQXYILENS-LURJTMIESA-N 0 0 187.206 0.787 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1=COCCO1 306266631 572572801 /nfs/dbraw/zinc/57/28/01/572572801.db2.gz PPWRXOUNGFNZQD-SSDOTTSWSA-N 0 0 183.207 0.565 20 30 ACEDRN CON=C(C)CS(C)(=O)=O 307829175 572572922 /nfs/dbraw/zinc/57/29/22/572572922.db2.gz IVBDZYOFLKMTQU-UHFFFAOYSA-N 0 0 165.214 0.053 20 30 ACEDRN C#CCCN1CC(=O)N(C)C[C@@H]1C 307528153 572572977 /nfs/dbraw/zinc/57/29/77/572572977.db2.gz SSPYOGVSTMCTEL-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](C)O)C(C)C 306287915 572573363 /nfs/dbraw/zinc/57/33/63/572573363.db2.gz LLSFSWMTOKATRN-SFYZADRCSA-N 0 0 169.224 0.141 20 30 ACEDRN C#CCOC(=O)[C@H]1CCO[C@H](C)C1 307583743 572573513 /nfs/dbraw/zinc/57/35/13/572573513.db2.gz ZRIMRGOHMUUMRM-BDAKNGLRSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CC(=O)N1C[C@H](C)O[C@H](C)C1 306271378 572573802 /nfs/dbraw/zinc/57/38/02/572573802.db2.gz VRUBUJIVCRYEDC-OCAPTIKFSA-N 0 0 167.208 0.255 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1=COCC1 306213678 572574717 /nfs/dbraw/zinc/57/47/17/572574717.db2.gz LVRFKRKWGWGQTQ-QMMMGPOBSA-N 0 0 179.219 0.771 20 30 ACEDRN C#CCOC(=O)c1cscn1 306208340 572574903 /nfs/dbraw/zinc/57/49/03/572574903.db2.gz LUACWUNXISMLTL-UHFFFAOYSA-N 0 0 167.189 0.933 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](OC)C1 307549107 572574920 /nfs/dbraw/zinc/57/49/20/572574920.db2.gz NCJPHQRKPKDVMV-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H](C)C1 306273342 572575047 /nfs/dbraw/zinc/57/50/47/572575047.db2.gz ZEDUKOPVXPLIDC-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN CC#CC(=O)N1CCOC[C@@H]1CC 307578265 572575148 /nfs/dbraw/zinc/57/51/48/572575148.db2.gz NJIBOPGTKVOGSM-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C=CCNC(=O)C1=COCCO1 306291930 572575452 /nfs/dbraw/zinc/57/54/52/572575452.db2.gz ROJQYBHKORNPQX-UHFFFAOYSA-N 0 0 169.180 0.177 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCO[C@@H](C)C1 307583744 572575486 /nfs/dbraw/zinc/57/54/86/572575486.db2.gz ZRIMRGOHMUUMRM-DTWKUNHWSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCCN1CC[S@](=O)C[C@H](C)C1 307577219 572576343 /nfs/dbraw/zinc/57/63/43/572576343.db2.gz LRRPXSADVVMFBP-MFKMUULPSA-N 0 0 199.319 0.710 20 30 ACEDRN C#CCONC(=O)c1cc(C)no1 306247165 572576532 /nfs/dbraw/zinc/57/65/32/572576532.db2.gz VZKZBFHONWWVOV-UHFFFAOYSA-N 0 0 180.163 0.278 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CCSC1 306292114 572576595 /nfs/dbraw/zinc/57/65/95/572576595.db2.gz USFHUKFZOJDVCG-QMMMGPOBSA-N 0 0 198.291 0.672 20 30 ACEDRN C#CCN1CCOC[C@H]1C[C@H](C)O 306231183 572576818 /nfs/dbraw/zinc/57/68/18/572576818.db2.gz BWFMVJKACRKBEQ-VHSXEESVSA-N 0 0 183.251 0.091 20 30 ACEDRN C#CCCS(=O)(=O)NC1(C)CC1 308067517 572581886 /nfs/dbraw/zinc/58/18/86/572581886.db2.gz ZJBYDZQCURJTJJ-UHFFFAOYSA-N 0 0 187.264 0.482 20 30 ACEDRN CC#CC(=O)N1CC[C@@](O)(CC)C1 306209653 572577537 /nfs/dbraw/zinc/57/75/37/572577537.db2.gz NICCIJQBPMUCMG-JTQLQIEISA-N 0 0 181.235 0.383 20 30 ACEDRN C=C(Cl)Cn1nnnc1C 306234440 572578147 /nfs/dbraw/zinc/57/81/47/572578147.db2.gz DHTSHVDSIWGZMV-UHFFFAOYSA-N 0 0 158.592 0.734 20 30 ACEDRN C#CC[C@@H](NC(C)C)C(=O)OC 238344071 572578356 /nfs/dbraw/zinc/57/83/56/572578356.db2.gz VKSQGZVSWWRAPQ-MRVPVSSYSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CC[N@@H+](C[C@H](C)C(=O)[O-])C1CC1 71742050 572578490 /nfs/dbraw/zinc/57/84/90/572578490.db2.gz QDNLJJBVBUMBNF-QMMMGPOBSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CCN1CCOCC(F)(F)C1 306287196 572578808 /nfs/dbraw/zinc/57/88/08/572578808.db2.gz LEJDENGNIYEDIT-UHFFFAOYSA-N 0 0 175.178 0.587 20 30 ACEDRN C#CCONC(=O)c1oc(C)nc1C 306205016 572578889 /nfs/dbraw/zinc/57/88/89/572578889.db2.gz XTAJZPDGDFMABX-UHFFFAOYSA-N 0 0 194.190 0.586 20 30 ACEDRN C=C[C@H](C)NC(=O)C1=COCCO1 306266633 572578895 /nfs/dbraw/zinc/57/88/95/572578895.db2.gz PPWRXOUNGFNZQD-ZETCQYMHSA-N 0 0 183.207 0.565 20 30 ACEDRN C#CC(=O)N1CCN(C(C)C)CC1 306207456 572578940 /nfs/dbraw/zinc/57/89/40/572578940.db2.gz KFUCEQRQXCRKSH-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN CC#CC(=O)NOC/C=C/Cl 306226600 572579098 /nfs/dbraw/zinc/57/90/98/572579098.db2.gz WDIDPLDWNBDMCV-HWKANZROSA-N 0 0 173.599 0.810 20 30 ACEDRN C#CC[N@@H+](C[C@@H](C)C(=O)[O-])C1CC1 71742051 572579125 /nfs/dbraw/zinc/57/91/25/572579125.db2.gz QDNLJJBVBUMBNF-MRVPVSSYSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)C#C 308066666 572582772 /nfs/dbraw/zinc/58/27/72/572582772.db2.gz YYSCCEJNMZSOTA-VIFPVBQESA-N 0 0 163.220 0.928 20 30 ACEDRN C#CC[N@H+](CCOC)CCC(=O)[O-] 71741902 572580280 /nfs/dbraw/zinc/58/02/80/572580280.db2.gz VBCJRRCCHLFYSJ-UHFFFAOYSA-N 0 0 185.223 0.043 20 30 ACEDRN C=C(C)CNC(=O)[C@@]1(F)CCOC1 306220836 572580443 /nfs/dbraw/zinc/58/04/43/572580443.db2.gz OVOZDXOSHRTVDS-SECBINFHSA-N 0 0 187.214 0.807 20 30 ACEDRN C#CCNC(=O)[C@H]1CC[C@H](CC)O1 307528767 572580460 /nfs/dbraw/zinc/58/04/60/572580460.db2.gz KYDHYPZABCUXNY-DTWKUNHWSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CC(=O)N(C)CC1CCOCC1 306290868 572580657 /nfs/dbraw/zinc/58/06/57/572580657.db2.gz QIVDGMSNEXRTPB-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C=CC[N@H+](CCCO)CCC(=O)[O-] 71741045 572580802 /nfs/dbraw/zinc/58/08/02/572580802.db2.gz NXZHWZUIXVCJFU-UHFFFAOYSA-N 0 0 187.239 0.332 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1=COCC1 306213676 572580919 /nfs/dbraw/zinc/58/09/19/572580919.db2.gz LVRFKRKWGWGQTQ-MRVPVSSYSA-N 0 0 179.219 0.771 20 30 ACEDRN C=CCONC(=O)NCC 307586013 572581328 /nfs/dbraw/zinc/58/13/28/572581328.db2.gz OGNXIJXFNWOSHL-UHFFFAOYSA-N 0 0 144.174 0.423 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1[C@@H](C)C1(F)F 307511568 572581648 /nfs/dbraw/zinc/58/16/48/572581648.db2.gz PDXMMBOZWANTJG-RQJHMYQMSA-N 0 0 187.189 0.979 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)OC(C)(C)C1 306273657 572581800 /nfs/dbraw/zinc/58/18/00/572581800.db2.gz ZYRGKPWFXBDQLA-MRVPVSSYSA-N 0 0 181.235 0.646 20 30 ACEDRN C=C(CO)C(=O)N1CCCC[C@@H]1C 306292365 572581910 /nfs/dbraw/zinc/58/19/10/572581910.db2.gz VAGXUKPEXPZCGI-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCO[C@H](C)C1 307583746 572582182 /nfs/dbraw/zinc/58/21/82/572582182.db2.gz ZRIMRGOHMUUMRM-RKDXNWHRSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCO[C@H]1C 306231990 572582184 /nfs/dbraw/zinc/58/21/84/572582184.db2.gz KEOCOMFAMSZDIT-JGVFFNPUSA-N 0 0 168.192 0.588 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1ccoc1 307552148 572582198 /nfs/dbraw/zinc/58/21/98/572582198.db2.gz PYTOVRDOCZYTOZ-MRVPVSSYSA-N 0 0 177.203 0.960 20 30 ACEDRN C#CC(=O)N[C@@H](C)Cc1ccco1 306230229 572582835 /nfs/dbraw/zinc/58/28/35/572582835.db2.gz KKXJPNPCMAZQQU-QMMMGPOBSA-N 0 0 177.203 0.960 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCF 306203618 572583081 /nfs/dbraw/zinc/58/30/81/572583081.db2.gz RJKHPVSMAOIHFH-RXMQYKEDSA-N 0 0 148.133 0.046 20 30 ACEDRN CC#CC(=O)N1CCO[C@H](C)C1 306273341 572583230 /nfs/dbraw/zinc/58/32/30/572583230.db2.gz ZEDUKOPVXPLIDC-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCOC(=O)c1cn(C)nc1C 306256362 572583444 /nfs/dbraw/zinc/58/34/44/572583444.db2.gz PPORLBDCZNIJLO-UHFFFAOYSA-N 0 0 178.191 0.519 20 30 ACEDRN C#CCN(C)S(=O)(=O)c1ccoc1 306212102 572583511 /nfs/dbraw/zinc/58/35/11/572583511.db2.gz KDRJXQPZLOOKFV-UHFFFAOYSA-N 0 0 199.231 0.533 20 30 ACEDRN C#CC(=O)N1CCCOC[C@H]1C 306296114 572583968 /nfs/dbraw/zinc/58/39/68/572583968.db2.gz WTVUJDVPVFWLKM-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCOC(=O)[C@H]1CCO[C@@H](C)C1 307583745 572584173 /nfs/dbraw/zinc/58/41/73/572584173.db2.gz ZRIMRGOHMUUMRM-IUCAKERBSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCN1CCOC[C@@]12CCOC2 307599222 572584226 /nfs/dbraw/zinc/58/42/26/572584226.db2.gz PXBAKBWVJIZHAM-JTQLQIEISA-N 0 0 181.235 0.111 20 30 ACEDRN C#C[C@H](C)N(C)Cn1ccsc1=O 307581591 572584815 /nfs/dbraw/zinc/58/48/15/572584815.db2.gz RQKVWZONBGWHOT-QMMMGPOBSA-N 0 0 196.275 0.821 20 30 ACEDRN C#CCOC(=O)[C@H]1CCO[C@H]1C 306231992 572584941 /nfs/dbraw/zinc/58/49/41/572584941.db2.gz KEOCOMFAMSZDIT-YUMQZZPRSA-N 0 0 168.192 0.588 20 30 ACEDRN C#CCN1CCOC[C@@H]1C[C@@H](C)O 306231205 572585100 /nfs/dbraw/zinc/58/51/00/572585100.db2.gz BWFMVJKACRKBEQ-ZJUUUORDSA-N 0 0 183.251 0.091 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(F)F 306288431 572585235 /nfs/dbraw/zinc/58/52/35/572585235.db2.gz MSSIZOBFZBLMDN-YFKPBYRVSA-N 0 0 176.166 0.572 20 30 ACEDRN C#CCN1CCOC[C@@H]1C[C@H](C)O 306231174 572585347 /nfs/dbraw/zinc/58/53/47/572585347.db2.gz BWFMVJKACRKBEQ-UWVGGRQHSA-N 0 0 183.251 0.091 20 30 ACEDRN C#CCN1C[C@H](C)[S@@](=O)[C@H](CC)C1 306263897 572585910 /nfs/dbraw/zinc/58/59/10/572585910.db2.gz ZHERWXTZCXEGLU-OPQQBVKSSA-N 0 0 199.319 0.851 20 30 ACEDRN C#C[C@H](C)N(C)Cc1nncn1C 306213543 572586038 /nfs/dbraw/zinc/58/60/38/572586038.db2.gz UVLJHIZDTHMKQK-QMMMGPOBSA-N 0 0 178.239 0.269 20 30 ACEDRN C=C(Cl)CN1C[C@@H](O)[C@H](CO)C1 306227745 572595739 /nfs/dbraw/zinc/59/57/39/572595739.db2.gz DQWUQAQHHIEMSP-JGVFFNPUSA-N 0 0 191.658 0.024 20 30 ACEDRN C#CC(=O)N1CC(C)(C)OC[C@@H]1C 306220624 572586537 /nfs/dbraw/zinc/58/65/37/572586537.db2.gz VBLYITUCTIVIOD-QMMMGPOBSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCONC(=O)c1ccn(C)c1 307544682 572587026 /nfs/dbraw/zinc/58/70/26/572587026.db2.gz WQVBNTQTHUJCAG-UHFFFAOYSA-N 0 0 178.191 0.320 20 30 ACEDRN C#CCNC(=S)N[C@@H]1C[C@H]1CC 306230696 572588471 /nfs/dbraw/zinc/58/84/71/572588471.db2.gz AAMYDCBOLQPISY-HTQZYQBOSA-N 0 0 182.292 0.882 20 30 ACEDRN C#CCOC(=O)[C@]1(C)CCCOC1 306220212 572588724 /nfs/dbraw/zinc/58/87/24/572588724.db2.gz ULHONRMXLLCHEF-SNVBAGLBSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=S)N(C)C1CCC1 306224019 572588940 /nfs/dbraw/zinc/58/89/40/572588940.db2.gz CXXXLYGJBIBSJE-UHFFFAOYSA-N 0 0 182.292 0.978 20 30 ACEDRN C#CC(=O)N[C@H](C)Cc1ccco1 306230225 572588958 /nfs/dbraw/zinc/58/89/58/572588958.db2.gz KKXJPNPCMAZQQU-MRVPVSSYSA-N 0 0 177.203 0.960 20 30 ACEDRN C#CCOC(=O)[C@@]1(C)CCOC1 306289784 572589017 /nfs/dbraw/zinc/58/90/17/572589017.db2.gz OHDCOGCBLPQRQD-VIFPVBQESA-N 0 0 168.192 0.589 20 30 ACEDRN C#CC(=O)N1CC=C(C)CC1 306298458 572589296 /nfs/dbraw/zinc/58/92/96/572589296.db2.gz XSTSMDLNHGLZQS-UHFFFAOYSA-N 0 0 149.193 0.798 20 30 ACEDRN N#CCCNC(=O)NCC(F)F 308068690 572589362 /nfs/dbraw/zinc/58/93/62/572589362.db2.gz AJPSZWXPCNZRCS-UHFFFAOYSA-N 0 0 177.154 0.464 20 30 ACEDRN C#CCOC(=O)[C@@]1(C)CCCOC1 306220211 572590630 /nfs/dbraw/zinc/59/06/30/572590630.db2.gz ULHONRMXLLCHEF-JTQLQIEISA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=O)Cc1ccc(C)o1 306222521 572592092 /nfs/dbraw/zinc/59/20/92/572592092.db2.gz XAWCFNDOPSNWRY-UHFFFAOYSA-N 0 0 177.203 0.880 20 30 ACEDRN C#CCN(C)C(=O)c1c[nH]cn1 307530747 572592124 /nfs/dbraw/zinc/59/21/24/572592124.db2.gz WDLBXJFMZUPRJL-UHFFFAOYSA-N 0 0 163.180 0.115 20 30 ACEDRN C#CCN1C[C@H](C)[S@](=O)[C@H](CC)C1 306263895 572592274 /nfs/dbraw/zinc/59/22/74/572592274.db2.gz ZHERWXTZCXEGLU-CWSCBRNRSA-N 0 0 199.319 0.851 20 30 ACEDRN C#CCN(CC)[C@H]1CCOC1=O 306260604 572592372 /nfs/dbraw/zinc/59/23/72/572592372.db2.gz KNSOFNONKYPISZ-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCN(C)C(=O)C1(O)CCCC1 306267254 572592682 /nfs/dbraw/zinc/59/26/82/572592682.db2.gz QGPYVMKAGRUZQE-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN C#CC[N@H+]1CCC[C@H]([C@H](C)O)C1 306291432 572592688 /nfs/dbraw/zinc/59/26/88/572592688.db2.gz RDXZMGQZVOYCEY-UWVGGRQHSA-N 0 0 167.252 0.712 20 30 ACEDRN C#CCONC(=O)[C@@H]1CCCSC1 306252508 572593047 /nfs/dbraw/zinc/59/30/47/572593047.db2.gz MNVSNYFMJDGPCF-MRVPVSSYSA-N 0 0 199.275 0.811 20 30 ACEDRN C#CCOC(=O)c1ccnc(C)n1 306271982 572593548 /nfs/dbraw/zinc/59/35/48/572593548.db2.gz WLOUVMSOCMHODS-UHFFFAOYSA-N 0 0 176.175 0.575 20 30 ACEDRN CC#CC(=O)N1CCOCC12CC2 306288340 572593622 /nfs/dbraw/zinc/59/36/22/572593622.db2.gz MMAHJGZZYXDIKA-UHFFFAOYSA-N 0 0 179.219 0.401 20 30 ACEDRN C#CCN1CCOC[C@H]1C[C@@H](C)O 306231157 572593629 /nfs/dbraw/zinc/59/36/29/572593629.db2.gz BWFMVJKACRKBEQ-NXEZZACHSA-N 0 0 183.251 0.091 20 30 ACEDRN C#CCNC(=O)NCC=C(C)C 306290388 572593688 /nfs/dbraw/zinc/59/36/88/572593688.db2.gz PKIPSNKYIJLWIA-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN C#CCOC(=O)[C@H]1CCCCO1 307515130 572594832 /nfs/dbraw/zinc/59/48/32/572594832.db2.gz UIABGDBMXIGPOG-MRVPVSSYSA-N 0 0 168.192 0.732 20 30 ACEDRN C=C(C)CNC(=O)C1=COCCO1 306240770 572595252 /nfs/dbraw/zinc/59/52/52/572595252.db2.gz HPNZKTHTWDBPGD-UHFFFAOYSA-N 0 0 183.207 0.567 20 30 ACEDRN C=C(Cl)CN1C[C@@H](CO)[C@@H](O)C1 306227747 572596054 /nfs/dbraw/zinc/59/60/54/572596054.db2.gz DQWUQAQHHIEMSP-YUMQZZPRSA-N 0 0 191.658 0.024 20 30 ACEDRN C=C(Cl)CN1C[C@H](O)[C@@H](CO)C1 306227746 572596151 /nfs/dbraw/zinc/59/61/51/572596151.db2.gz DQWUQAQHHIEMSP-SFYZADRCSA-N 0 0 191.658 0.024 20 30 ACEDRN C#CCNC(=O)CSCC1CC1 308070019 572596218 /nfs/dbraw/zinc/59/62/18/572596218.db2.gz AXZYRWHVUCTSII-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H]1CCOC1 307596932 572597089 /nfs/dbraw/zinc/59/70/89/572597089.db2.gz NBCRLVNPTIVLQR-GXSJLCMTSA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)C=NNCCS(C)(=O)=O 308071551 572601807 /nfs/dbraw/zinc/60/18/07/572601807.db2.gz BRXXGVJMSAUXSE-UHFFFAOYSA-N 0 0 192.284 0.262 20 30 ACEDRN C#CCN(C)[C@@H]1CC(C)(C)OC1=O 306288393 572598489 /nfs/dbraw/zinc/59/84/89/572598489.db2.gz MOUWUNYNMPGYOU-MRVPVSSYSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCN(CC1CC1)C(=O)[C@H](C)OC 160977701 572599113 /nfs/dbraw/zinc/59/91/13/572599113.db2.gz WKFGOILFEFSIFB-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cc[nH]n1 306325606 572599490 /nfs/dbraw/zinc/59/94/90/572599490.db2.gz LTAVOGGYKZRTKB-ZETCQYMHSA-N 0 0 177.207 0.503 20 30 ACEDRN CC#CC(=O)Nc1cnn(C)c1C 306328310 572599587 /nfs/dbraw/zinc/59/95/87/572599587.db2.gz NGSIJLCUMLBDOA-UHFFFAOYSA-N 0 0 177.207 0.690 20 30 ACEDRN C#CCN(C)C(=O)c1c[nH]c(=S)[nH]1 306312599 572600479 /nfs/dbraw/zinc/60/04/79/572600479.db2.gz LCMAFZIKSCMSDA-UHFFFAOYSA-N 0 0 195.247 0.404 20 30 ACEDRN C#CCN1CCN(C(C)C)C(=O)C1 306323929 572600605 /nfs/dbraw/zinc/60/06/05/572600605.db2.gz KNXQBEXKVIZXPR-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN C#C[C@H](C)NC(=O)CC(C)(C)O 306361193 572601150 /nfs/dbraw/zinc/60/11/50/572601150.db2.gz ONNVFMZIJRIECJ-ZETCQYMHSA-N 0 0 169.224 0.285 20 30 ACEDRN C#CCN1CCOC[C@H]1C1CC1 306339218 572601331 /nfs/dbraw/zinc/60/13/31/572601331.db2.gz YTWXZKOAHKNXBK-JTQLQIEISA-N 0 0 165.236 0.730 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCCCO1 307515132 572601513 /nfs/dbraw/zinc/60/15/13/572601513.db2.gz UIABGDBMXIGPOG-QMMMGPOBSA-N 0 0 168.192 0.732 20 30 ACEDRN C#CCN1CCC[C@H]1C(=O)NCC 306360270 572601561 /nfs/dbraw/zinc/60/15/61/572601561.db2.gz MGNCOYQJUKXHCY-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN C#CCC[N@@H+](C)C1CC(O)C1 306340489 572601771 /nfs/dbraw/zinc/60/17/71/572601771.db2.gz KROQRLIASLYOAC-UHFFFAOYSA-N 0 0 153.225 0.465 20 30 ACEDRN CC#CC(=O)N1CC(C)(C)C1 307515797 572602140 /nfs/dbraw/zinc/60/21/40/572602140.db2.gz UTTJZGDSJNSBNT-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CCCN1C(=O)N[C@H](CC)C1=O 306362660 572602199 /nfs/dbraw/zinc/60/21/99/572602199.db2.gz ULAQTUDSQWHYES-SSDOTTSWSA-N 0 0 180.207 0.340 20 30 ACEDRN C#CCONC(=O)c1cc(C)on1 306349289 572602250 /nfs/dbraw/zinc/60/22/50/572602250.db2.gz LFDOUNORXZQIHQ-UHFFFAOYSA-N 0 0 180.163 0.278 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(O)C1CC1 306358621 572602609 /nfs/dbraw/zinc/60/26/09/572602609.db2.gz KLZVIJDFENZBAM-XVKPBYJWSA-N 0 0 181.235 0.285 20 30 ACEDRN CC#CCOC(=O)c1cn(C)cn1 306337215 572603047 /nfs/dbraw/zinc/60/30/47/572603047.db2.gz UFAOSPMUCXMWNR-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN CC#CCOC(=O)c1ccc(N)cn1 306314296 572603755 /nfs/dbraw/zinc/60/37/55/572603755.db2.gz NZBWFHBBICJFSS-UHFFFAOYSA-N 0 0 190.202 0.844 20 30 ACEDRN C=CCCCC(=O)NCCCO 308072039 572603885 /nfs/dbraw/zinc/60/38/85/572603885.db2.gz CGRFEIUQSONAHJ-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN CC#CC(=O)N1CCC(OC)CC1 307540509 572603975 /nfs/dbraw/zinc/60/39/75/572603975.db2.gz RIHDYUKLRFNPBV-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@]1(F)CCOC1 306345042 572604740 /nfs/dbraw/zinc/60/47/40/572604740.db2.gz ORVQNLGKISKQAZ-VXNVDRBHSA-N 0 0 187.214 0.806 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@]1(F)CCOC1 306345038 572604877 /nfs/dbraw/zinc/60/48/77/572604877.db2.gz ORVQNLGKISKQAZ-APPZFPTMSA-N 0 0 187.214 0.806 20 30 ACEDRN C#CC(=O)NCCc1cscn1 306351148 572604992 /nfs/dbraw/zinc/60/49/92/572604992.db2.gz XCSGCLAOZGTOHP-UHFFFAOYSA-N 0 0 180.232 0.435 20 30 ACEDRN C#CCOC(=O)[C@H]1CO[C@@H](C)C1 306362459 572605139 /nfs/dbraw/zinc/60/51/39/572605139.db2.gz SVKBOLZMOBRDKJ-JGVFFNPUSA-N 0 0 168.192 0.588 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@@H]1C1CC1 306368539 572605404 /nfs/dbraw/zinc/60/54/04/572605404.db2.gz HZBRZPQXFKGCKU-BDAKNGLRSA-N 0 0 163.220 0.782 20 30 ACEDRN CC#CCCON=C(N)CCO 308072130 572605518 /nfs/dbraw/zinc/60/55/18/572605518.db2.gz BVGQLAGBVZQJNH-UHFFFAOYSA-N 0 0 170.212 0.071 20 30 ACEDRN CC(C)=NNC(=S)N(C)C 196657475 572606166 /nfs/dbraw/zinc/60/61/66/572606166.db2.gz WPQRSBIANMSDGY-UHFFFAOYSA-N 0 0 159.258 0.818 20 30 ACEDRN C#CCN(C)C(=O)c1ccncn1 306350430 572606228 /nfs/dbraw/zinc/60/62/28/572606228.db2.gz VXMDNVHJZPQXSU-UHFFFAOYSA-N 0 0 175.191 0.182 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(O)C1CC1 306358612 572606243 /nfs/dbraw/zinc/60/62/43/572606243.db2.gz KLZVIJDFENZBAM-GMSGAONNSA-N 0 0 181.235 0.285 20 30 ACEDRN CC#CC(=O)N1CCN(CC)CC1 306373246 572606308 /nfs/dbraw/zinc/60/63/08/572606308.db2.gz KAHWEBKSYVYNBW-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCCO1 306361377 572607560 /nfs/dbraw/zinc/60/75/60/572607560.db2.gz PCNNPKVPKDCLCY-ZETCQYMHSA-N 0 0 154.165 0.342 20 30 ACEDRN C#CC(=O)Nc1cnns1 307583045 572607187 /nfs/dbraw/zinc/60/71/87/572607187.db2.gz XJZQSTKQLJFSOB-UHFFFAOYSA-N 0 0 153.166 0.110 20 30 ACEDRN C=CCn1nccc1C=O 140797183 572607345 /nfs/dbraw/zinc/60/73/45/572607345.db2.gz YDYCDDNJJHNTLQ-UHFFFAOYSA-N 0 0 136.154 0.882 20 30 ACEDRN CC#CC(=O)Nc1nnc(C)s1 307507937 572607436 /nfs/dbraw/zinc/60/74/36/572607436.db2.gz JERGTVADWJOGFJ-UHFFFAOYSA-N 0 0 181.220 0.808 20 30 ACEDRN C#CCOC(=O)CCCC(=O)OC 166046225 572607562 /nfs/dbraw/zinc/60/75/62/572607562.db2.gz ROKFLBKZEFHFGU-UHFFFAOYSA-N 0 0 184.191 0.506 20 30 ACEDRN CC#CC(=O)N(C)[C@@H]1CCC[C@H]1O 307580117 572607743 /nfs/dbraw/zinc/60/77/43/572607743.db2.gz QWKKYRHPIGXTKO-RKDXNWHRSA-N 0 0 181.235 0.382 20 30 ACEDRN C=C(Cl)Cn1cncc(C#N)c1=O 306331948 572607779 /nfs/dbraw/zinc/60/77/79/572607779.db2.gz QFKDKROCQZFVLL-UHFFFAOYSA-N 0 0 195.609 0.867 20 30 ACEDRN C#CCOC(=O)c1csc(NC)n1 306392529 572608071 /nfs/dbraw/zinc/60/80/71/572608071.db2.gz DWVMCOSPJXZBBL-UHFFFAOYSA-N 0 0 196.231 0.975 20 30 ACEDRN C#CC(=O)NC(C1CC1)C1CC1 306390304 572608241 /nfs/dbraw/zinc/60/82/41/572608241.db2.gz YCYHLQVXVPQBOQ-UHFFFAOYSA-N 0 0 163.220 0.924 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CCCO1 306351158 572608536 /nfs/dbraw/zinc/60/85/36/572608536.db2.gz XDQLHNBNXGAAQB-QMMMGPOBSA-N 0 0 182.223 0.098 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H]1CCOC1 307596933 572608569 /nfs/dbraw/zinc/60/85/69/572608569.db2.gz NBCRLVNPTIVLQR-KOLCDFICSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cc[nH]n1 306325605 572608594 /nfs/dbraw/zinc/60/85/94/572608594.db2.gz LTAVOGGYKZRTKB-SSDOTTSWSA-N 0 0 177.207 0.503 20 30 ACEDRN C#CCONC(=O)c1cccc(F)n1 306357996 572609367 /nfs/dbraw/zinc/60/93/67/572609367.db2.gz XAXZIBYNYBGVQL-UHFFFAOYSA-N 0 0 194.165 0.515 20 30 ACEDRN CC#CCOC(=O)c1cc[nH]n1 306389865 572609409 /nfs/dbraw/zinc/60/94/09/572609409.db2.gz XPQUJRCULGQSCM-UHFFFAOYSA-N 0 0 164.164 0.590 20 30 ACEDRN C#CCONC(=O)c1ccnc(C)c1 306377325 572609993 /nfs/dbraw/zinc/60/99/93/572609993.db2.gz LKQBNRQNFNMLAJ-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN C#CCNC(=O)Cc1csc(C)n1 306303319 572610053 /nfs/dbraw/zinc/61/00/53/572610053.db2.gz CLYSYUIIQZMYTE-UHFFFAOYSA-N 0 0 194.259 0.743 20 30 ACEDRN C#CCN(C)C(=O)Nc1ccon1 306340056 572610079 /nfs/dbraw/zinc/61/00/79/572610079.db2.gz KCTLSUCHCIQSCR-UHFFFAOYSA-N 0 0 179.179 0.772 20 30 ACEDRN C#CC(=O)N1CCS[C@H](C)[C@H]1C 306323121 572610378 /nfs/dbraw/zinc/61/03/78/572610378.db2.gz KBJUPNGMCZZEEC-HTQZYQBOSA-N 0 0 183.276 0.972 20 30 ACEDRN C#CC(=O)N1CCS[C@@H](C)[C@H]1C 306323133 572610898 /nfs/dbraw/zinc/61/08/98/572610898.db2.gz KBJUPNGMCZZEEC-SFYZADRCSA-N 0 0 183.276 0.972 20 30 ACEDRN C#CCNC(=O)NCC(C)(C)C 307565657 572610911 /nfs/dbraw/zinc/61/09/11/572610911.db2.gz CLYJOCHXQSZFTG-UHFFFAOYSA-N 0 0 168.240 0.965 20 30 ACEDRN C#CC(=O)NCC[C@H]1CCCCO1 306340659 572611106 /nfs/dbraw/zinc/61/11/06/572611106.db2.gz WOYGCVZQVYTHIO-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCSC 308074047 572611513 /nfs/dbraw/zinc/61/15/13/572611513.db2.gz DGMZEAMSQJHLTO-ZETCQYMHSA-N 0 0 190.264 0.830 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H](C)C#C 306352566 572611535 /nfs/dbraw/zinc/61/15/35/572611535.db2.gz ZJCMOVBJQHXWFB-RKDXNWHRSA-N 0 0 178.235 0.719 20 30 ACEDRN CC#CCNC(=O)C(C)(C)F 306344747 572611728 /nfs/dbraw/zinc/61/17/28/572611728.db2.gz OLEBVZYHFZUSBL-UHFFFAOYSA-N 0 0 157.188 0.874 20 30 ACEDRN Cn1nccc1C1=NOC(=O)C1 236077424 572612565 /nfs/dbraw/zinc/61/25/65/572612565.db2.gz DSRFQQMHKVEIFV-UHFFFAOYSA-N 0 0 165.152 0.071 20 30 ACEDRN CC#CCOC(=O)c1c[nH]nc1C 306363491 572617483 /nfs/dbraw/zinc/61/74/83/572617483.db2.gz YEGPCOLAESFBLR-UHFFFAOYSA-N 0 0 178.191 0.898 20 30 ACEDRN O=C(NO)[C@@H]1CCc2ccccc2O1 606266987 572613251 /nfs/dbraw/zinc/61/32/51/572613251.db2.gz QUKYHIVZROOBLK-VIFPVBQESA-N 0 0 193.202 0.886 20 30 ACEDRN C#CCOC(=O)c1cnn(C)c1C 306398207 572613533 /nfs/dbraw/zinc/61/35/33/572613533.db2.gz JINTXTISMRPJAA-UHFFFAOYSA-N 0 0 178.191 0.519 20 30 ACEDRN Cc1cocc1C(=O)NO 606243504 572613820 /nfs/dbraw/zinc/61/38/20/572613820.db2.gz NONJOVBVROIAMU-UHFFFAOYSA-N 0 0 141.126 0.707 20 30 ACEDRN C=C(Cl)CN1C[C@@H](O)C[C@H]1CO 306392495 572613961 /nfs/dbraw/zinc/61/39/61/572613961.db2.gz DSJBBCIYNKDKKT-YUMQZZPRSA-N 0 0 191.658 0.166 20 30 ACEDRN O=C(NO)[C@H]1CCc2ccccc2O1 606266986 572614037 /nfs/dbraw/zinc/61/40/37/572614037.db2.gz QUKYHIVZROOBLK-SECBINFHSA-N 0 0 193.202 0.886 20 30 ACEDRN C#C[C@@H](NC(=O)NOC)C(C)C 306397514 572614140 /nfs/dbraw/zinc/61/41/40/572614140.db2.gz JNORSCFFLCWRME-SSDOTTSWSA-N 0 0 170.212 0.505 20 30 ACEDRN C#CC(=O)N1CCS[C@H](C)[C@@H]1C 306323128 572614203 /nfs/dbraw/zinc/61/42/03/572614203.db2.gz KBJUPNGMCZZEEC-JGVFFNPUSA-N 0 0 183.276 0.972 20 30 ACEDRN CC#CCOC(=O)C1=COCCO1 306325938 572614484 /nfs/dbraw/zinc/61/44/84/572614484.db2.gz WOSAQKIWMLZACQ-UHFFFAOYSA-N 0 0 182.175 0.441 20 30 ACEDRN Cc1noc2ncc(C(=O)NO)cc12 606265311 572614552 /nfs/dbraw/zinc/61/45/52/572614552.db2.gz OFRICUADAXOONC-UHFFFAOYSA-N 0 0 193.162 0.650 20 30 ACEDRN C#CCN(C)C(=O)c1coc(C)n1 306349932 572614615 /nfs/dbraw/zinc/61/46/15/572614615.db2.gz VCFXSAUMGOLPIB-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN C#CCN(C)C(=O)N1CCSCC1 306391025 572615109 /nfs/dbraw/zinc/61/51/09/572615109.db2.gz ZVVCQPUWLKLFSC-UHFFFAOYSA-N 0 0 198.291 0.720 20 30 ACEDRN C#CCCCC(=O)OCC#C 166232232 572617492 /nfs/dbraw/zinc/61/74/92/572617492.db2.gz VSFCGHRRTOTRPM-UHFFFAOYSA-N 0 0 150.177 0.966 20 30 ACEDRN C#CCCN1C(=O)N[C@@H](CC)C1=O 306362661 572615441 /nfs/dbraw/zinc/61/54/41/572615441.db2.gz ULAQTUDSQWHYES-ZETCQYMHSA-N 0 0 180.207 0.340 20 30 ACEDRN C=C(C)CNc1nn(C)cc1C(N)=O 307573720 572615684 /nfs/dbraw/zinc/61/56/84/572615684.db2.gz GGNOQKHISJPAEC-UHFFFAOYSA-N 0 0 194.238 0.507 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C#C)CC 306352565 572616069 /nfs/dbraw/zinc/61/60/69/572616069.db2.gz ZJCMOVBJQHXWFB-IUCAKERBSA-N 0 0 178.235 0.719 20 30 ACEDRN CC#CC(=O)N1CCn2nccc21 306342938 572616294 /nfs/dbraw/zinc/61/62/94/572616294.db2.gz MQTPFDBJNPHGRN-UHFFFAOYSA-N 0 0 175.191 0.253 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1ccon1 306320432 572616310 /nfs/dbraw/zinc/61/63/10/572616310.db2.gz JWSHJVGBTOKAEM-ZETCQYMHSA-N 0 0 178.191 0.768 20 30 ACEDRN C#CCNC(=S)NCc1cocn1 306301183 572616324 /nfs/dbraw/zinc/61/63/24/572616324.db2.gz ZEOKPJHYAHUJTJ-UHFFFAOYSA-N 0 0 195.247 0.272 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC(C)(C)OC 230949418 572616400 /nfs/dbraw/zinc/61/64/00/572616400.db2.gz MXQXARZANDCMOC-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCOC(=O)[C@@H]1CO[C@H](C)C1 306362460 572616761 /nfs/dbraw/zinc/61/67/61/572616761.db2.gz SVKBOLZMOBRDKJ-SFYZADRCSA-N 0 0 168.192 0.588 20 30 ACEDRN C#CCNS(=O)(=O)CCCC=C 308075849 572616767 /nfs/dbraw/zinc/61/67/67/572616767.db2.gz DHIKUZWWEQTTEF-UHFFFAOYSA-N 0 0 187.264 0.505 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnc[nH]1 307563491 572617628 /nfs/dbraw/zinc/61/76/28/572617628.db2.gz AQNQHPFWNPORDH-ZETCQYMHSA-N 0 0 177.207 0.551 20 30 ACEDRN C#CCOC(=O)[C@@H]1CO[C@@H](C)C1 306362461 572617890 /nfs/dbraw/zinc/61/78/90/572617890.db2.gz SVKBOLZMOBRDKJ-YUMQZZPRSA-N 0 0 168.192 0.588 20 30 ACEDRN C#CC(=O)NCCC1(O)CCC1 306399614 572618230 /nfs/dbraw/zinc/61/82/30/572618230.db2.gz MPMQRLBMVOMGPO-UHFFFAOYSA-N 0 0 167.208 0.041 20 30 ACEDRN C#CCOC(=O)c1cc(C#N)c[nH]1 306363699 572618309 /nfs/dbraw/zinc/61/83/09/572618309.db2.gz ZEQJRTUOKYUXLX-UHFFFAOYSA-N 0 0 174.159 0.676 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@]1(F)CCOC1 306345041 572619054 /nfs/dbraw/zinc/61/90/54/572619054.db2.gz ORVQNLGKISKQAZ-IONNQARKSA-N 0 0 187.214 0.806 20 30 ACEDRN C[C@H](C#N)SCCO 47826267 572618460 /nfs/dbraw/zinc/61/84/60/572618460.db2.gz KNEDVEOUSWLDJA-RXMQYKEDSA-N 0 0 131.200 0.624 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@H]1C1CC1 306368540 572619337 /nfs/dbraw/zinc/61/93/37/572619337.db2.gz HZBRZPQXFKGCKU-DTWKUNHWSA-N 0 0 163.220 0.782 20 30 ACEDRN C#CC(=O)NCC[C@@H]1CCCCO1 306340661 572619419 /nfs/dbraw/zinc/61/94/19/572619419.db2.gz WOYGCVZQVYTHIO-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN C#CC(=O)N1CCS[C@@H](C)[C@@H]1C 306323139 572619693 /nfs/dbraw/zinc/61/96/93/572619693.db2.gz KBJUPNGMCZZEEC-YUMQZZPRSA-N 0 0 183.276 0.972 20 30 ACEDRN C#CCNC(=O)c1csc(C=O)c1 306362701 572620031 /nfs/dbraw/zinc/62/00/31/572620031.db2.gz UPTWNOGMUAUCDX-UHFFFAOYSA-N 0 0 193.227 0.924 20 30 ACEDRN O=C(NO)[C@@H]1CCSC1 69983431 572620190 /nfs/dbraw/zinc/62/01/90/572620190.db2.gz VNLHIGUANIJJAO-SCSAIBSYSA-N 0 0 147.199 0.245 20 30 ACEDRN C#CCNC(=S)N1CC[C@H](OC)C1 306334644 572620295 /nfs/dbraw/zinc/62/02/95/572620295.db2.gz RVHLXPMBAFRGBB-QMMMGPOBSA-N 0 0 198.291 0.215 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C#C)CC 306352562 572620302 /nfs/dbraw/zinc/62/03/02/572620302.db2.gz ZJCMOVBJQHXWFB-BDAKNGLRSA-N 0 0 178.235 0.719 20 30 ACEDRN C#CCNS(=O)(=O)c1ccco1 306382693 572620693 /nfs/dbraw/zinc/62/06/93/572620693.db2.gz PPEYRYMUPPUYMQ-UHFFFAOYSA-N 0 0 185.204 0.191 20 30 ACEDRN C#CCONC(=O)c1c[nH]cc1C 306320855 572620951 /nfs/dbraw/zinc/62/09/51/572620951.db2.gz JABIYRPIXBSYGI-UHFFFAOYSA-N 0 0 178.191 0.618 20 30 ACEDRN C#CC(=O)N(CC=C)C1CC1 307634076 572622580 /nfs/dbraw/zinc/62/25/80/572622580.db2.gz OXMMZOQGTRVGRE-UHFFFAOYSA-N 0 0 149.193 0.797 20 30 ACEDRN O=C(NO)[C@H]1CCSC1 69983432 572621401 /nfs/dbraw/zinc/62/14/01/572621401.db2.gz VNLHIGUANIJJAO-BYPYZUCNSA-N 0 0 147.199 0.245 20 30 ACEDRN C[C@@H](C#N)SCCO 47826265 572621511 /nfs/dbraw/zinc/62/15/11/572621511.db2.gz KNEDVEOUSWLDJA-YFKPBYRVSA-N 0 0 131.200 0.624 20 30 ACEDRN C#CCN1CCOC[C@@H]1C1CC1 306339219 572621641 /nfs/dbraw/zinc/62/16/41/572621641.db2.gz YTWXZKOAHKNXBK-SNVBAGLBSA-N 0 0 165.236 0.730 20 30 ACEDRN C#CCONC(=O)c1cncs1 306304189 572622590 /nfs/dbraw/zinc/62/25/90/572622590.db2.gz OMJCQRCRDJYZTD-UHFFFAOYSA-N 0 0 182.204 0.438 20 30 ACEDRN O=C(CCCn1cccc1)NO 308079237 572622090 /nfs/dbraw/zinc/62/20/90/572622090.db2.gz HSPBXIYISRVFCZ-UHFFFAOYSA-N 0 0 168.196 0.774 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC(C)(C)O 306361192 572622814 /nfs/dbraw/zinc/62/28/14/572622814.db2.gz ONNVFMZIJRIECJ-SSDOTTSWSA-N 0 0 169.224 0.285 20 30 ACEDRN C#CC(=O)NCc1cnn(CC)c1 306352656 572622934 /nfs/dbraw/zinc/62/29/34/572622934.db2.gz ZQVSDKAQXLMPGJ-UHFFFAOYSA-N 0 0 177.207 0.152 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](OC)CC1 306457828 572623447 /nfs/dbraw/zinc/62/34/47/572623447.db2.gz WNXHJDKYGMJKDW-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)N(C)C[C@@H]1CCOC1 307626811 572623641 /nfs/dbraw/zinc/62/36/41/572623641.db2.gz UVWKGNTUJSWXJU-QMMMGPOBSA-N 0 0 167.208 0.115 20 30 ACEDRN C#CCNC(=S)NCc1ccco1 306381126 572623655 /nfs/dbraw/zinc/62/36/55/572623655.db2.gz WJRRTNGSDKPMRF-UHFFFAOYSA-N 0 0 194.259 0.877 20 30 ACEDRN C#CCNC(=S)NCCC1CC1 308078231 572623905 /nfs/dbraw/zinc/62/39/05/572623905.db2.gz HCAJHWNNBFYXLV-UHFFFAOYSA-N 0 0 182.292 0.884 20 30 ACEDRN CC#CC(=O)N1CCSC[C@@H]1C 306497333 572624444 /nfs/dbraw/zinc/62/44/44/572624444.db2.gz ROTSAEDEAHSYEH-QMMMGPOBSA-N 0 0 183.276 0.974 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C(F)(F)F 307623830 572625208 /nfs/dbraw/zinc/62/52/08/572625208.db2.gz RCLZRXGZWMSBHF-YFKPBYRVSA-N 0 0 194.156 0.870 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C(F)F 306418764 572625247 /nfs/dbraw/zinc/62/52/47/572625247.db2.gz VSEKFDKOIDBQFY-RXMQYKEDSA-N 0 0 161.151 0.732 20 30 ACEDRN C#CCNc1ncnc2nccnc12 306419390 572627414 /nfs/dbraw/zinc/62/74/14/572627414.db2.gz XFHCZWBVKQZLGF-UHFFFAOYSA-N 0 0 185.190 0.465 20 30 ACEDRN C#CC(=O)N[C@H](CC)CSC 307643999 572625797 /nfs/dbraw/zinc/62/57/97/572625797.db2.gz RKCCFLPBCLMDLZ-SSDOTTSWSA-N 0 0 171.265 0.877 20 30 ACEDRN C=CCONC(=O)NC(C)C 307659450 572626090 /nfs/dbraw/zinc/62/60/90/572626090.db2.gz STGSBNTUPUTVCM-UHFFFAOYSA-N 0 0 158.201 0.812 20 30 ACEDRN C#CCN(C)c1ccn(C)n1 306498683 572626555 /nfs/dbraw/zinc/62/65/55/572626555.db2.gz UQBQSEZCUDWCQM-UHFFFAOYSA-N 0 0 149.197 0.490 20 30 ACEDRN C#CCN(C)c1cnn(C)c1 306415924 572626621 /nfs/dbraw/zinc/62/66/21/572626621.db2.gz VPAXHOKELUXMCB-UHFFFAOYSA-N 0 0 149.197 0.490 20 30 ACEDRN C#CCCn1nc(C)sc1=O 306461459 572626871 /nfs/dbraw/zinc/62/68/71/572626871.db2.gz JBCHRSMXGDFERY-UHFFFAOYSA-N 0 0 168.221 0.637 20 30 ACEDRN C#CCN(CC)CC1OCCO1 306441643 572627000 /nfs/dbraw/zinc/62/70/00/572627000.db2.gz JMNKZDBSLUFSAW-UHFFFAOYSA-N 0 0 169.224 0.314 20 30 ACEDRN C#CCCOc1nc(C)no1 306419240 572627144 /nfs/dbraw/zinc/62/71/44/572627144.db2.gz VGWZSJINOXCWLL-UHFFFAOYSA-N 0 0 152.153 0.780 20 30 ACEDRN C=C(CO)C(=O)NC1CCCC1 306448375 572627719 /nfs/dbraw/zinc/62/77/19/572627719.db2.gz VURIESGVWZNQDV-UHFFFAOYSA-N 0 0 169.224 0.594 20 30 ACEDRN C#CC(=O)N1CCC[C@H](OC)C1 307549108 572628496 /nfs/dbraw/zinc/62/84/96/572628496.db2.gz NCJPHQRKPKDVMV-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCNC(=O)NOC1CCC1 307517092 572628515 /nfs/dbraw/zinc/62/85/15/572628515.db2.gz WOZDARCBIVGHJO-UHFFFAOYSA-N 0 0 168.196 0.403 20 30 ACEDRN C#CCN(CC#CC)CCF 307569633 572629037 /nfs/dbraw/zinc/62/90/37/572629037.db2.gz WPHPPCNQEYDRHT-UHFFFAOYSA-N 0 0 153.200 0.914 20 30 ACEDRN C#CCOC(=O)c1cnn(C)c1 306407092 572629127 /nfs/dbraw/zinc/62/91/27/572629127.db2.gz XJURNBCKFJIYBO-UHFFFAOYSA-N 0 0 164.164 0.210 20 30 ACEDRN C#CC(=O)N1CC[C@@H]1C(C)C 306468419 572629731 /nfs/dbraw/zinc/62/97/31/572629731.db2.gz SCNDLUZBARETSN-MRVPVSSYSA-N 0 0 151.209 0.877 20 30 ACEDRN C#CCN(CC#CC)C(=S)NC 306418367 572630342 /nfs/dbraw/zinc/63/03/42/572630342.db2.gz VDLBWTPPKXZIEI-UHFFFAOYSA-N 0 0 180.276 0.449 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1n[nH]cc1C 306411078 572630523 /nfs/dbraw/zinc/63/05/23/572630523.db2.gz UYRSPTCNFIVAQJ-QMMMGPOBSA-N 0 0 191.234 0.860 20 30 ACEDRN OCCC#Cc1cncnc1 38881661 572630933 /nfs/dbraw/zinc/63/09/33/572630933.db2.gz CGVIOMLRJPPRKB-UHFFFAOYSA-N 0 0 148.165 0.211 20 30 ACEDRN C#CCN(C)C[C@H]1CN(C)C(=O)O1 306433752 572631605 /nfs/dbraw/zinc/63/16/05/572631605.db2.gz XUWQBMMLEMVQHO-QMMMGPOBSA-N 0 0 182.223 0.002 20 30 ACEDRN C=CC[C@@H](C)NC(=O)NOC 307695248 572635300 /nfs/dbraw/zinc/63/53/00/572635300.db2.gz ZZGQNBUMJFTGGM-ZCFIWIBFSA-N 0 0 158.201 0.812 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCSC1 306450736 572631833 /nfs/dbraw/zinc/63/18/33/572631833.db2.gz ZNXOJBWTBCKBFW-SSDOTTSWSA-N 0 0 170.233 0.916 20 30 ACEDRN C=CCCNC(=O)OCCOC 308080814 572632697 /nfs/dbraw/zinc/63/26/97/572632697.db2.gz IRZVUWKBLWDOHR-UHFFFAOYSA-N 0 0 173.212 0.935 20 30 ACEDRN C#CC(=O)Nc1cnn(C(F)F)c1 306426988 572632853 /nfs/dbraw/zinc/63/28/53/572632853.db2.gz IPURYNCKKFLHCF-UHFFFAOYSA-N 0 0 185.133 0.850 20 30 ACEDRN C#CC[N@H+]1CCC[C@H]1CCO 306462055 572632879 /nfs/dbraw/zinc/63/28/79/572632879.db2.gz JXXOYOZNSPULIB-VIFPVBQESA-N 0 0 153.225 0.466 20 30 ACEDRN C#CCCCN1C(=O)N[C@@H](C)C1=O 306433718 572633277 /nfs/dbraw/zinc/63/32/77/572633277.db2.gz XRTIQMCDGICLJK-ZETCQYMHSA-N 0 0 180.207 0.340 20 30 ACEDRN C#Cc1ccc(C(=O)NO)cn1 307639794 572633663 /nfs/dbraw/zinc/63/36/63/572633663.db2.gz GDVMLDORBBBLPB-UHFFFAOYSA-N 0 0 162.148 0.182 20 30 ACEDRN C=CCNN=Cc1snnc1C 308081289 572633799 /nfs/dbraw/zinc/63/37/99/572633799.db2.gz JGICIOYQMDYDOL-UHFFFAOYSA-N 0 0 182.252 0.956 20 30 ACEDRN C#CCNC(=O)CSc1ncco1 236402915 572635238 /nfs/dbraw/zinc/63/52/38/572635238.db2.gz ULUAMEHWFUHQQN-UHFFFAOYSA-N 0 0 196.231 0.516 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H]1CCOC1 306411649 572633882 /nfs/dbraw/zinc/63/38/82/572633882.db2.gz KVVKUVWJUVOLMO-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCC1CC1 308081549 572633996 /nfs/dbraw/zinc/63/39/96/572633996.db2.gz JMZOGTQHXOBNFM-MRVPVSSYSA-N 0 0 170.208 0.877 20 30 ACEDRN C#CCOCCNC(=O)C1CC1 308081243 572634278 /nfs/dbraw/zinc/63/42/78/572634278.db2.gz JCVIBKJQUCUTRZ-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCN1CC[C@@](F)(C(=O)OC)C1 306450320 572634339 /nfs/dbraw/zinc/63/43/39/572634339.db2.gz YZYNMLGPWXLEOT-VIFPVBQESA-N 0 0 185.198 0.207 20 30 ACEDRN C#CCN(C)C(=O)NOCC 307688443 572634688 /nfs/dbraw/zinc/63/46/88/572634688.db2.gz LZIGOWHWMYVJOA-UHFFFAOYSA-N 0 0 156.185 0.213 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@H](C)OC 308081223 572634848 /nfs/dbraw/zinc/63/48/48/572634848.db2.gz JCEJUEOILMDAKY-BQBZGAKWSA-N 0 0 174.196 0.111 20 30 ACEDRN C#CC(=O)N1CC[C@H](OC)C[C@H]1C 307680988 572635218 /nfs/dbraw/zinc/63/52/18/572635218.db2.gz PKDQYWGQMOEQSM-BDAKNGLRSA-N 0 0 181.235 0.646 20 30 ACEDRN C=C[C@H](O)C(=O)OCCC1CC1 308081550 572636405 /nfs/dbraw/zinc/63/64/05/572636405.db2.gz JMZOGTQHXOBNFM-QMMMGPOBSA-N 0 0 170.208 0.877 20 30 ACEDRN C#CC(=O)NCCOCC1CC1 308081528 572636478 /nfs/dbraw/zinc/63/64/78/572636478.db2.gz JJOHTBSKRMGJKW-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCNC(=O)[C@H](C)SCC 307687405 572636575 /nfs/dbraw/zinc/63/65/75/572636575.db2.gz KVTWOEGXABBATO-ZETCQYMHSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CCOC(=O)C[C@H]1CCOC1 308083309 572637351 /nfs/dbraw/zinc/63/73/51/572637351.db2.gz LEQJBGYKYOTESS-MRVPVSSYSA-N 0 0 168.192 0.589 20 30 ACEDRN C=C(Cl)CN(C)CC(=O)NC 307612871 572637509 /nfs/dbraw/zinc/63/75/09/572637509.db2.gz LAYCRYNSZYXAMD-UHFFFAOYSA-N 0 0 176.647 0.417 20 30 ACEDRN C#CCNC(=O)/C=C/c1ccc[nH]1 306412524 572637561 /nfs/dbraw/zinc/63/75/61/572637561.db2.gz LVFKZSNDABQTLL-AATRIKPKSA-N 0 0 174.203 0.777 20 30 ACEDRN C=C[C@@H](C)Nc1nccn2nnnc12 306494458 572637758 /nfs/dbraw/zinc/63/77/58/572637758.db2.gz PBKITROWWMFOTK-ZCFIWIBFSA-N 0 0 190.210 0.506 20 30 ACEDRN C#CCCSc1n[nH]c(CO)n1 308083472 572637831 /nfs/dbraw/zinc/63/78/31/572637831.db2.gz LLNRXKXGZDLNGE-UHFFFAOYSA-N 0 0 183.236 0.412 20 30 ACEDRN C#CCN1CC[C@](F)(C(=O)OC)C1 306450319 572637832 /nfs/dbraw/zinc/63/78/32/572637832.db2.gz YZYNMLGPWXLEOT-SECBINFHSA-N 0 0 185.198 0.207 20 30 ACEDRN C#CCNC(=O)[C@H](CC)OC 307669667 572637841 /nfs/dbraw/zinc/63/78/41/572637841.db2.gz OBICTTQGKODSPZ-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CC(=O)N1CC(OC(F)F)C1 306437120 572638011 /nfs/dbraw/zinc/63/80/11/572638011.db2.gz IMPCLIANTGULJJ-UHFFFAOYSA-N 0 0 175.134 0.070 20 30 ACEDRN C#CCOC(=O)C1(CCO)CC1 308083481 572638214 /nfs/dbraw/zinc/63/82/14/572638214.db2.gz LMQFHSHRSUOIHM-UHFFFAOYSA-N 0 0 168.192 0.325 20 30 ACEDRN C=C[C@H](O)C(=O)OC[Si](C)(C)C 308084094 572638465 /nfs/dbraw/zinc/63/84/65/572638465.db2.gz LXVVEQQKCABVCU-ZETCQYMHSA-N 0 0 188.299 0.954 20 30 ACEDRN C#C[C@H](NC(=O)CC)[C@@H]1CCCO1 307655116 572638612 /nfs/dbraw/zinc/63/86/12/572638612.db2.gz WOZXWAMUYJDSDU-IUCAKERBSA-N 0 0 181.235 0.693 20 30 ACEDRN FC(F)CNN=Cc1cc[nH]n1 308083829 572638807 /nfs/dbraw/zinc/63/88/07/572638807.db2.gz LRXTZKOBXHAQGV-UHFFFAOYSA-N 0 0 174.154 0.598 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCC#N 308083343 572639308 /nfs/dbraw/zinc/63/93/08/572639308.db2.gz LFOIBLLIIIYQGS-ZETCQYMHSA-N 0 0 169.180 0.380 20 30 ACEDRN C=CCOC(=O)c1ccn(C)n1 308083784 572639583 /nfs/dbraw/zinc/63/95/83/572639583.db2.gz LMVFRHDSXLHFAD-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(=O)C(C)(C)C 306443325 572639780 /nfs/dbraw/zinc/63/97/80/572639780.db2.gz MGFFGKRLCMASHS-SSDOTTSWSA-N 0 0 181.235 0.740 20 30 ACEDRN C=CCCCON=C(N)CCO 308083478 572639809 /nfs/dbraw/zinc/63/98/09/572639809.db2.gz LMAXYYUHAMVDGT-UHFFFAOYSA-N 0 0 172.228 0.624 20 30 ACEDRN NC(CCO)=NOC1CCCC1 308083821 572640110 /nfs/dbraw/zinc/64/01/10/572640110.db2.gz LRNKNEUNTLRLCS-UHFFFAOYSA-N 0 0 172.228 0.600 20 30 ACEDRN C#CCCNC(=O)OCCOC 308083792 572640009 /nfs/dbraw/zinc/64/00/09/572640009.db2.gz LNPYCBBEMQRWMV-UHFFFAOYSA-N 0 0 171.196 0.382 20 30 ACEDRN C#CCNC(=O)NCCC1CC1 308084105 572640074 /nfs/dbraw/zinc/64/00/74/572640074.db2.gz LYNZFDLVGDXHOI-UHFFFAOYSA-N 0 0 166.224 0.719 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H]1CCOC1 307687420 572640220 /nfs/dbraw/zinc/64/02/20/572640220.db2.gz KVVKUVWJUVOLMO-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(=O)NOCCC(F)(F)F 308083479 572640276 /nfs/dbraw/zinc/64/02/76/572640276.db2.gz LMDQKWFMDKSQFE-UHFFFAOYSA-N 0 0 181.113 0.620 20 30 ACEDRN C#CC[N@H+]1CCCOC[C@H]1C 307696288 572640324 /nfs/dbraw/zinc/64/03/24/572640324.db2.gz KDOLQKQCRGYGLD-SECBINFHSA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCNC(=O)N(C)[C@H]1CCSC1 307621291 572640445 /nfs/dbraw/zinc/64/04/45/572640445.db2.gz OREUTVPPJRVJQK-QMMMGPOBSA-N 0 0 198.291 0.767 20 30 ACEDRN CC#CC(=O)N1CCSC[C@H]1C 306497323 572640608 /nfs/dbraw/zinc/64/06/08/572640608.db2.gz ROTSAEDEAHSYEH-MRVPVSSYSA-N 0 0 183.276 0.974 20 30 ACEDRN C=CCCCC(=O)N1CC(O)C1 308083312 572640760 /nfs/dbraw/zinc/64/07/60/572640760.db2.gz LFEXKWLXSTYKIN-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN COCCC(=O)NCCC#N 54156762 572641417 /nfs/dbraw/zinc/64/14/17/572641417.db2.gz XASGJYLEXITUOZ-UHFFFAOYSA-N 0 0 156.185 0.053 20 30 ACEDRN C#CCCS(=O)(=O)N1CCCC1 306488522 572641493 /nfs/dbraw/zinc/64/14/93/572641493.db2.gz VJXLAWOTQCVIOX-UHFFFAOYSA-N 0 0 187.264 0.435 20 30 ACEDRN C#CC(=O)NCCc1cccnc1 306444495 572641888 /nfs/dbraw/zinc/64/18/88/572641888.db2.gz OYLIPAUFXSXKLT-UHFFFAOYSA-N 0 0 174.203 0.374 20 30 ACEDRN C#CCNc1ncc([N+](=O)[O-])c(N)n1 306422626 572642169 /nfs/dbraw/zinc/64/21/69/572642169.db2.gz ANFQLYKOXCZLGL-UHFFFAOYSA-N 0 0 193.166 0.012 20 30 ACEDRN C#CCCOC(=O)C(C)(C)O 307669724 572642455 /nfs/dbraw/zinc/64/24/55/572642455.db2.gz OMNKAKDJIHHHKE-UHFFFAOYSA-N 0 0 156.181 0.324 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1CCSC1 306419674 572642550 /nfs/dbraw/zinc/64/25/50/572642550.db2.gz XPMFWZNODJZWGQ-MRVPVSSYSA-N 0 0 198.291 0.767 20 30 ACEDRN C=C(C)CNC(=O)c1nonc1C 307601691 572643009 /nfs/dbraw/zinc/64/30/09/572643009.db2.gz SINHUHXWKNEMJT-UHFFFAOYSA-N 0 0 181.195 0.684 20 30 ACEDRN CC#CCOC(=O)c1ccncn1 306495499 572643284 /nfs/dbraw/zinc/64/32/84/572643284.db2.gz VSOSUWDQICSWDR-UHFFFAOYSA-N 0 0 176.175 0.657 20 30 ACEDRN CC#CC(=O)NCc1nc(C)no1 306496665 572643298 /nfs/dbraw/zinc/64/32/98/572643298.db2.gz YFAIELMBCVYEMH-UHFFFAOYSA-N 0 0 179.179 0.018 20 30 ACEDRN C#CCNC(=O)[C@](C)(O)C(C)C 306496039 572643975 /nfs/dbraw/zinc/64/39/75/572643975.db2.gz REUIYBWMNSDTIQ-SECBINFHSA-N 0 0 169.224 0.143 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H]1CCOC1 307687417 572644324 /nfs/dbraw/zinc/64/43/24/572644324.db2.gz KVVKUVWJUVOLMO-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](O)C(C)(C)C1 306408241 572644883 /nfs/dbraw/zinc/64/48/83/572644883.db2.gz LUXOBLPRCYPTNL-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)C(=O)C1=CCCCO1 306418255 572644910 /nfs/dbraw/zinc/64/49/10/572644910.db2.gz UWRUWFZQWVFVIU-UHFFFAOYSA-N 0 0 179.219 0.772 20 30 ACEDRN CC#CC(=O)N1CC[C@H](C)C1 306430536 572644931 /nfs/dbraw/zinc/64/49/31/572644931.db2.gz XRDDDMIXYDUCGD-QMMMGPOBSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CC(=O)N(CC(F)F)C1CC1 308082036 572644968 /nfs/dbraw/zinc/64/49/68/572644968.db2.gz KDCPJQRCHDSCOB-UHFFFAOYSA-N 0 0 173.162 0.876 20 30 ACEDRN C=C(Cl)CN(CCC)CC(N)=O 308082849 572645689 /nfs/dbraw/zinc/64/56/89/572645689.db2.gz LAQRIFVQYVZOJJ-UHFFFAOYSA-N 0 0 190.674 0.936 20 30 ACEDRN C#CCONC(=O)C1CC(F)(F)C1 306473267 572645933 /nfs/dbraw/zinc/64/59/33/572645933.db2.gz UNEFIDKKHMMWPB-UHFFFAOYSA-N 0 0 189.161 0.713 20 30 ACEDRN C#CCN(CC)c1nnc(C)n1C 306433331 572646167 /nfs/dbraw/zinc/64/61/67/572646167.db2.gz WPFYAIQDLSMXJS-UHFFFAOYSA-N 0 0 178.239 0.583 20 30 ACEDRN C#CCNC(=S)N(C)[C@@H](C)C#C 306476469 572646323 /nfs/dbraw/zinc/64/63/23/572646323.db2.gz YTITVQVABWKEEF-QMMMGPOBSA-N 0 0 180.276 0.448 20 30 ACEDRN N#CCOC(=O)Cc1ccco1 308085060 572646390 /nfs/dbraw/zinc/64/63/90/572646390.db2.gz NADZSXYUGOSGPH-UHFFFAOYSA-N 0 0 165.148 0.889 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H]1CCOC1 306425759 572646646 /nfs/dbraw/zinc/64/66/46/572646646.db2.gz JRFPJYWZJSAHIZ-MRVPVSSYSA-N 0 0 182.223 0.050 20 30 ACEDRN C#CCN(C(=O)COC)C1CC1 308082781 572646761 /nfs/dbraw/zinc/64/67/61/572646761.db2.gz KWEMCVJBJZYSIS-UHFFFAOYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCNC(=O)c1ccc(C=O)[nH]1 307615417 572647523 /nfs/dbraw/zinc/64/75/23/572647523.db2.gz MJOZIPVFKZWEDQ-UHFFFAOYSA-N 0 0 176.175 0.190 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H]1CCOC1 306411650 572647621 /nfs/dbraw/zinc/64/76/21/572647621.db2.gz KVVKUVWJUVOLMO-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(=O)Nc1nc(COC)ns1 306466351 572647727 /nfs/dbraw/zinc/64/77/27/572647727.db2.gz JKBPTUAHJGZYQL-UHFFFAOYSA-N 0 0 197.219 0.256 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(OC)CCC1 306414753 572647732 /nfs/dbraw/zinc/64/77/32/572647732.db2.gz OVGUUDYBIWUPSH-QMMMGPOBSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CC(=O)NCCc1cscn1 306483625 572647786 /nfs/dbraw/zinc/64/77/86/572647786.db2.gz GXEFWMTYBXJTFO-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN C#CCOC(=O)c1cnc(C)nc1N 306443825 572648090 /nfs/dbraw/zinc/64/80/90/572648090.db2.gz NQCDCNFCLNRAQC-UHFFFAOYSA-N 0 0 191.190 0.157 20 30 ACEDRN CC#CCSCCS(C)(=O)=O 307645283 572648202 /nfs/dbraw/zinc/64/82/02/572648202.db2.gz XXTFLXZYMWOJLV-UHFFFAOYSA-N 0 0 192.305 0.788 20 30 ACEDRN C=CC(=O)N[C@@H](CC)CC#N 54177044 572648302 /nfs/dbraw/zinc/64/83/02/572648302.db2.gz NPNOKHMPKQSFBZ-ZETCQYMHSA-N 0 0 152.197 0.981 20 30 ACEDRN C#CCOC(=O)Cc1ccoc1 308085460 572648845 /nfs/dbraw/zinc/64/88/45/572648845.db2.gz NLXJOICSQUPZGU-UHFFFAOYSA-N 0 0 164.160 0.999 20 30 ACEDRN C=C(Cl)CNC(=O)C1(O)CCC1 306409597 572649155 /nfs/dbraw/zinc/64/91/55/572649155.db2.gz YRFQAQSDWPGJGM-UHFFFAOYSA-N 0 0 189.642 0.770 20 30 ACEDRN CC#CC(=O)N1CCOC[C@H]1C 306434927 572649179 /nfs/dbraw/zinc/64/91/79/572649179.db2.gz KRDQDMAMFJMVFP-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CC(=O)N(OC)C1CCCC1 307699223 572649314 /nfs/dbraw/zinc/64/93/14/572649314.db2.gz OHTMGAAPIQLIIQ-UHFFFAOYSA-N 0 0 167.208 0.952 20 30 ACEDRN C#CCN(C)C[C@@H]1CN(C)C(=O)O1 306433751 572649376 /nfs/dbraw/zinc/64/93/76/572649376.db2.gz XUWQBMMLEMVQHO-MRVPVSSYSA-N 0 0 182.223 0.002 20 30 ACEDRN C#CCOC(=O)C1(O)CCCCC1 306444093 572649510 /nfs/dbraw/zinc/64/95/10/572649510.db2.gz NZAUSADIESBMAZ-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1CCSC1 306419675 572649625 /nfs/dbraw/zinc/64/96/25/572649625.db2.gz XPMFWZNODJZWGQ-QMMMGPOBSA-N 0 0 198.291 0.767 20 30 ACEDRN C#CCNC(=O)c1cc(OC)no1 306454755 572649670 /nfs/dbraw/zinc/64/96/70/572649670.db2.gz ZPZGEWFCIPMYNV-UHFFFAOYSA-N 0 0 180.163 0.046 20 30 ACEDRN C=CC(=O)N[C@H](CC)CC#N 54177046 572649813 /nfs/dbraw/zinc/64/98/13/572649813.db2.gz NPNOKHMPKQSFBZ-SSDOTTSWSA-N 0 0 152.197 0.981 20 30 ACEDRN C=CCNCc1cnn(C)n1 307611803 572650260 /nfs/dbraw/zinc/65/02/60/572650260.db2.gz JVIYYOUCZXEZGC-UHFFFAOYSA-N 0 0 152.201 0.091 20 30 ACEDRN C=C(C)CNC(=S)NCCF 307643543 572650853 /nfs/dbraw/zinc/65/08/53/572650853.db2.gz PFGSSIBJMPURDZ-UHFFFAOYSA-N 0 0 176.260 0.996 20 30 ACEDRN C#CC(=O)NCc1cc(CC)n[nH]1 306443593 572651069 /nfs/dbraw/zinc/65/10/69/572651069.db2.gz QMXLEHVQBCVLQP-UHFFFAOYSA-N 0 0 177.207 0.222 20 30 ACEDRN CC#CC(=O)N1CCC[C@@]1(C)CO 306489876 572651441 /nfs/dbraw/zinc/65/14/41/572651441.db2.gz LZWAHLMNNDCTQF-JTQLQIEISA-N 0 0 181.235 0.383 20 30 ACEDRN C#C[C@H](C)NC(=O)C(=O)C(C)(C)C 306443326 572651596 /nfs/dbraw/zinc/65/15/96/572651596.db2.gz MGFFGKRLCMASHS-ZETCQYMHSA-N 0 0 181.235 0.740 20 30 ACEDRN C#CCN(C)C(=O)C1(C)CC1 307683637 572651749 /nfs/dbraw/zinc/65/17/49/572651749.db2.gz UPCGGDPRWXQIJB-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN CC#CC(=O)NCCc1nccs1 307676237 572651967 /nfs/dbraw/zinc/65/19/67/572651967.db2.gz HAAIKAWIOYYXOA-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN C#CCNC(=S)N(C)[C@H](C)C#C 306476463 572651908 /nfs/dbraw/zinc/65/19/08/572651908.db2.gz YTITVQVABWKEEF-MRVPVSSYSA-N 0 0 180.276 0.448 20 30 ACEDRN C#CCNS(=O)(=O)CC(=C)C 307644896 572652830 /nfs/dbraw/zinc/65/28/30/572652830.db2.gz WDCLUHKUQCELRZ-UHFFFAOYSA-N 0 0 173.237 0.115 20 30 ACEDRN C=CCCC(=O)Nc1cnnn1C 306414721 572655766 /nfs/dbraw/zinc/65/57/66/572655766.db2.gz OSEKPUQMPSTYKM-UHFFFAOYSA-N 0 0 180.211 0.720 20 30 ACEDRN C#CCONC(=O)c1ccccc1O 306409322 572653268 /nfs/dbraw/zinc/65/32/68/572653268.db2.gz IMHFKADTHIJENE-UHFFFAOYSA-N 0 0 191.186 0.687 20 30 ACEDRN C#CCCCCNC(=S)NC 307619339 572653322 /nfs/dbraw/zinc/65/33/22/572653322.db2.gz XEYDWNSTGRPQFY-UHFFFAOYSA-N 0 0 170.281 0.884 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(OC)CCC1 306414752 572653356 /nfs/dbraw/zinc/65/33/56/572653356.db2.gz OVGUUDYBIWUPSH-MRVPVSSYSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@](C)(CC)[NH2+]CC(=O)[O-] 307677257 572655775 /nfs/dbraw/zinc/65/57/75/572655775.db2.gz KVXOLUSEVZBLAG-MRVPVSSYSA-N 0 0 155.197 0.463 20 30 ACEDRN C#CCN(C(=O)CC#N)C1CC1 308086259 572653395 /nfs/dbraw/zinc/65/33/95/572653395.db2.gz OIJICQJBWSINJL-UHFFFAOYSA-N 0 0 162.192 0.524 20 30 ACEDRN C#CC(=O)N1CC[C@H]1C(C)C 306468422 572653734 /nfs/dbraw/zinc/65/37/34/572653734.db2.gz SCNDLUZBARETSN-QMMMGPOBSA-N 0 0 151.209 0.877 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cccc(N)n1 306455700 572654424 /nfs/dbraw/zinc/65/44/24/572654424.db2.gz QWVJORFOZQPUMQ-SSDOTTSWSA-N 0 0 191.234 0.968 20 30 ACEDRN CC#CC(=O)NCCn1cccn1 306428539 572654551 /nfs/dbraw/zinc/65/45/51/572654551.db2.gz MULLBSFBGAQFCQ-UHFFFAOYSA-N 0 0 177.207 0.023 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1(C)COC1 306446160 572657826 /nfs/dbraw/zinc/65/78/26/572657826.db2.gz RYWKTXBPYJEBLK-MRVPVSSYSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCN1CCC[C@]12CCOC2=O 306421168 572657672 /nfs/dbraw/zinc/65/76/72/572657672.db2.gz YXZAQNSEDLGOFC-SNVBAGLBSA-N 0 0 179.219 0.401 20 30 ACEDRN C#CCCn1cc(OC)cn1 306436508 572655548 /nfs/dbraw/zinc/65/55/48/572655548.db2.gz DMABNENFRFQEKU-UHFFFAOYSA-N 0 0 150.181 0.915 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](O)C(C)C 306490978 572657708 /nfs/dbraw/zinc/65/77/08/572657708.db2.gz NDMJJGJLCDAJCQ-JGVFFNPUSA-N 0 0 169.224 0.141 20 30 ACEDRN C=CCOCCNC(=O)C=C 307855882 572656153 /nfs/dbraw/zinc/65/61/53/572656153.db2.gz CVQLQCHSAMNYGA-UHFFFAOYSA-N 0 0 155.197 0.491 20 30 ACEDRN C=C(CO)C(=O)NCC(C)C 307668275 572656155 /nfs/dbraw/zinc/65/61/55/572656155.db2.gz JLJQCDLVZUXMSY-UHFFFAOYSA-N 0 0 157.213 0.307 20 30 ACEDRN CSCC(=O)NCCC#N 70186946 572656124 /nfs/dbraw/zinc/65/61/24/572656124.db2.gz PCVVADBTJMKLSV-UHFFFAOYSA-N 0 0 158.226 0.379 20 30 ACEDRN C=CCN1CC[N@H+](C)[C@@H](C)C1 306419014 572656560 /nfs/dbraw/zinc/65/65/60/572656560.db2.gz WJJOMVDXZWJNCW-VIFPVBQESA-N 0 0 154.257 0.808 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C(F)F 306418765 572656624 /nfs/dbraw/zinc/65/66/24/572656624.db2.gz VSEKFDKOIDBQFY-YFKPBYRVSA-N 0 0 161.151 0.732 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(O)C1 301044937 572658197 /nfs/dbraw/zinc/65/81/97/572658197.db2.gz NAZTVTJQCVHFBU-APPZFPTMSA-N 0 0 185.223 0.082 20 30 ACEDRN C#C[C@@H](NC(=O)CC)[C@@H]1CCCO1 307655114 572658224 /nfs/dbraw/zinc/65/82/24/572658224.db2.gz WOZXWAMUYJDSDU-BDAKNGLRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCOC1 306410318 572658442 /nfs/dbraw/zinc/65/84/42/572658442.db2.gz ZQEYIKWNPSYQTC-QMMMGPOBSA-N 0 0 167.208 0.162 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)c1ccoc1 306493082 572658486 /nfs/dbraw/zinc/65/84/86/572658486.db2.gz YRGLEXQVIFLKQA-SSDOTTSWSA-N 0 0 199.231 0.580 20 30 ACEDRN C=C[C@H](C(=O)[O-])N1CCC(=O)[C@H](C)C1 301047355 572659223 /nfs/dbraw/zinc/65/92/23/572659223.db2.gz PKFGCWAMOZVSSN-HTQZYQBOSA-N 0 0 197.234 0.537 20 30 ACEDRN C#CCCS(=O)(=O)NCCCF 308084502 572659931 /nfs/dbraw/zinc/65/99/31/572659931.db2.gz MJASLODUHOXTEV-UHFFFAOYSA-N 0 0 193.243 0.289 20 30 ACEDRN C#CC(=O)NC[C@](C)(O)C(C)C 306437112 572660196 /nfs/dbraw/zinc/66/01/96/572660196.db2.gz IKAKHSORYFXCEH-VIFPVBQESA-N 0 0 169.224 0.143 20 30 ACEDRN C#C[C@@H](NC(=O)NOC)C(C)(C)C 306446029 572660219 /nfs/dbraw/zinc/66/02/19/572660219.db2.gz UJCYVMBQFVMJOD-SSDOTTSWSA-N 0 0 184.239 0.895 20 30 ACEDRN C=C(C)CNC(=O)NOCC 307689465 572660319 /nfs/dbraw/zinc/66/03/19/572660319.db2.gz NEQBQORJTPSYOS-UHFFFAOYSA-N 0 0 158.201 0.813 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](O)[C@H](C)C1 301053393 572661315 /nfs/dbraw/zinc/66/13/15/572661315.db2.gz YBMLWLMXIVKNAD-HLTSFMKQSA-N 0 0 199.250 0.328 20 30 ACEDRN C#CCCSc1nnc(C)n1N 306431670 572661423 /nfs/dbraw/zinc/66/14/23/572661423.db2.gz RVQMPVIHUVCRDE-UHFFFAOYSA-N 0 0 182.252 0.416 20 30 ACEDRN C#CCOC(=O)c1csc(N)n1 306485274 572661766 /nfs/dbraw/zinc/66/17/66/572661766.db2.gz RGMRGWOCDVSEQG-UHFFFAOYSA-N 0 0 182.204 0.515 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCOC1 306410317 572661813 /nfs/dbraw/zinc/66/18/13/572661813.db2.gz ZQEYIKWNPSYQTC-MRVPVSSYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCN1C[C@H](SC)[C@H]([NH+](C)C)C1 307630208 572661955 /nfs/dbraw/zinc/66/19/55/572661955.db2.gz NQZKXYDDSZYJDO-ZJUUUORDSA-N 0 0 198.335 0.597 20 30 ACEDRN C#CCCn1cc(C(N)=O)cn1 307626632 572662714 /nfs/dbraw/zinc/66/27/14/572662714.db2.gz ULJMTOZLZBKCAI-UHFFFAOYSA-N 0 0 163.180 0.005 20 30 ACEDRN CC#CC(=O)N1CCS[C@H](C)C1 306454048 572662718 /nfs/dbraw/zinc/66/27/18/572662718.db2.gz OXSKWEYWBFZNJC-MRVPVSSYSA-N 0 0 183.276 0.974 20 30 ACEDRN COCC#CCN(C)OC 306491038 572662993 /nfs/dbraw/zinc/66/29/93/572662993.db2.gz NEPOQCXUWDUTOP-UHFFFAOYSA-N 0 0 143.186 0.129 20 30 ACEDRN CC#CCOC(=O)c1ccn(C)n1 306450648 572663227 /nfs/dbraw/zinc/66/32/27/572663227.db2.gz ZHVHGNLOJYIQAJ-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=O)CC 308088511 572663547 /nfs/dbraw/zinc/66/35/47/572663547.db2.gz RAVWHAUOPFZXJQ-SSDOTTSWSA-N 0 0 172.180 0.056 20 30 ACEDRN C=CCOC(=O)c1cnn(C)n1 308088062 572663603 /nfs/dbraw/zinc/66/36/03/572663603.db2.gz QQDAFTXKVGPGQP-UHFFFAOYSA-N 0 0 167.168 0.158 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=O)CC 308088512 572663651 /nfs/dbraw/zinc/66/36/51/572663651.db2.gz RAVWHAUOPFZXJQ-ZETCQYMHSA-N 0 0 172.180 0.056 20 30 ACEDRN C#CCN1CCC[C@@]12CCOC2=O 306421167 572663673 /nfs/dbraw/zinc/66/36/73/572663673.db2.gz YXZAQNSEDLGOFC-JTQLQIEISA-N 0 0 179.219 0.401 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCCF 308088484 572663774 /nfs/dbraw/zinc/66/37/74/572663774.db2.gz QXQBWGOVKQEFTP-ZETCQYMHSA-N 0 0 176.187 0.826 20 30 ACEDRN C#CC(C)(C)N(C)S(C)(=O)=O 306414831 572663851 /nfs/dbraw/zinc/66/38/51/572663851.db2.gz PBEOEEZKKFMUPS-UHFFFAOYSA-N 0 0 175.253 0.290 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCCF 308088483 572664117 /nfs/dbraw/zinc/66/41/17/572664117.db2.gz QXQBWGOVKQEFTP-SSDOTTSWSA-N 0 0 176.187 0.826 20 30 ACEDRN N#CCOC(=O)C[C@H]1CCOC1 308087743 572664344 /nfs/dbraw/zinc/66/43/44/572664344.db2.gz QENFMOPXWMHWFE-SSDOTTSWSA-N 0 0 169.180 0.480 20 30 ACEDRN C#CCCOC(=O)[C@H]1CCOC1 308088034 572664386 /nfs/dbraw/zinc/66/43/86/572664386.db2.gz QNPWIXQLFCUMSG-QMMMGPOBSA-N 0 0 168.192 0.589 20 30 ACEDRN C#CC(=O)Nc1cnn(CC)c1 306449938 572664674 /nfs/dbraw/zinc/66/46/74/572664674.db2.gz YSOFCAUYNCMWAQ-UHFFFAOYSA-N 0 0 163.180 0.475 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CCOC1 308088033 572664718 /nfs/dbraw/zinc/66/47/18/572664718.db2.gz QNPWIXQLFCUMSG-MRVPVSSYSA-N 0 0 168.192 0.589 20 30 ACEDRN C#CCCOC(=O)C1(O)CCC1 308087778 572664983 /nfs/dbraw/zinc/66/49/83/572664983.db2.gz QJANXRPMMCVZNM-UHFFFAOYSA-N 0 0 168.192 0.468 20 30 ACEDRN C#CCNS(=O)(=O)CC1CCC1 308087792 572665091 /nfs/dbraw/zinc/66/50/91/572665091.db2.gz QKEVQYUOBSKCOB-UHFFFAOYSA-N 0 0 187.264 0.339 20 30 ACEDRN C#CCC[N@H+]1CCSC[C@@H]1CO 307658375 572665150 /nfs/dbraw/zinc/66/51/50/572665150.db2.gz DIJIXBDZTZLCKC-VIFPVBQESA-N 0 0 185.292 0.419 20 30 ACEDRN C[C@@H](CC#N)[NH2+]CCC(=O)[O-] 238387471 572665159 /nfs/dbraw/zinc/66/51/59/572665159.db2.gz JPIXAXQROCUGJG-LURJTMIESA-N 0 0 156.185 0.353 20 30 ACEDRN C#CCOCCC(=O)N1CCC1 308088067 572665950 /nfs/dbraw/zinc/66/59/50/572665950.db2.gz QQQSUZQEPRLWBR-UHFFFAOYSA-N 0 0 167.208 0.259 20 30 ACEDRN C=CCNC(=O)NOCC1CC1 308087770 572665963 /nfs/dbraw/zinc/66/59/63/572665963.db2.gz QHOWUMQIALRGIY-UHFFFAOYSA-N 0 0 170.212 0.813 20 30 ACEDRN N#CCOC(=O)C[C@@H]1CCOC1 308087744 572666011 /nfs/dbraw/zinc/66/60/11/572666011.db2.gz QENFMOPXWMHWFE-ZETCQYMHSA-N 0 0 169.180 0.480 20 30 ACEDRN C=CCNC(=O)CC1OCCO1 306453248 572666224 /nfs/dbraw/zinc/66/62/24/572666224.db2.gz WZCGXUHINRYDBL-UHFFFAOYSA-N 0 0 171.196 0.052 20 30 ACEDRN C#CCNC(=S)N(C)CC(F)F 308087415 572672282 /nfs/dbraw/zinc/67/22/82/572672282.db2.gz PQFLNDONCNCWJT-UHFFFAOYSA-N 0 0 192.234 0.691 20 30 ACEDRN C[C@H](CCO)CNC(=O)[C@H](C)C#N 85131485 572672286 /nfs/dbraw/zinc/67/22/86/572672286.db2.gz LVRBOWUKSBZYPI-HTQZYQBOSA-N 0 0 184.239 0.281 20 30 ACEDRN C#CCN(C)Cc1ncccn1 306492196 572667135 /nfs/dbraw/zinc/66/71/35/572667135.db2.gz OYDSAECNKDNFSD-UHFFFAOYSA-N 0 0 161.208 0.542 20 30 ACEDRN C=CCOC(=O)c1cnsn1 307671228 572667445 /nfs/dbraw/zinc/66/74/45/572667445.db2.gz SCOPFIUTLGLFIZ-UHFFFAOYSA-N 0 0 170.193 0.881 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cccc(N)n1 306455701 572667842 /nfs/dbraw/zinc/66/78/42/572667842.db2.gz QWVJORFOZQPUMQ-ZETCQYMHSA-N 0 0 191.234 0.968 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](O)[C@@H](C)C1 301053395 572668046 /nfs/dbraw/zinc/66/80/46/572668046.db2.gz YBMLWLMXIVKNAD-YIZRAAEISA-N 0 0 199.250 0.328 20 30 ACEDRN CC#CC(=O)NCCC1CC(O)C1 306483997 572668072 /nfs/dbraw/zinc/66/80/72/572668072.db2.gz FUEDGMGNWIHJCK-UHFFFAOYSA-N 0 0 181.235 0.287 20 30 ACEDRN CCON=Cc1cn(C)[nH]c1=O 308087459 572673119 /nfs/dbraw/zinc/67/31/19/572673119.db2.gz PWGYXLFBLWRTBV-UHFFFAOYSA-N 0 0 169.184 0.496 20 30 ACEDRN C=CCn1cnnc1SCCO 308088940 572668360 /nfs/dbraw/zinc/66/83/60/572668360.db2.gz RQFQVQLPQCUURV-UHFFFAOYSA-N 0 0 185.252 0.549 20 30 ACEDRN C=C(Cl)CNC(=O)C1CC(=O)C1 306435983 572668556 /nfs/dbraw/zinc/66/85/56/572668556.db2.gz FZNWXXMFDAJSNZ-UHFFFAOYSA-N 0 0 187.626 0.834 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1(C)COC1 306446161 572668647 /nfs/dbraw/zinc/66/86/47/572668647.db2.gz RYWKTXBPYJEBLK-QMMMGPOBSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(=O)N(C)C[C@H]1CCOC1 307626806 572668768 /nfs/dbraw/zinc/66/87/68/572668768.db2.gz UVWKGNTUJSWXJU-MRVPVSSYSA-N 0 0 167.208 0.115 20 30 ACEDRN C#CC(=O)NC[C@@](C)(O)C(C)C 306437000 572669017 /nfs/dbraw/zinc/66/90/17/572669017.db2.gz IKAKHSORYFXCEH-SECBINFHSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CC1(C)C 306553453 572673144 /nfs/dbraw/zinc/67/31/44/572673144.db2.gz DRHMUGNLMPJOON-MRVPVSSYSA-N 0 0 180.251 0.965 20 30 ACEDRN C=CCNC(=S)N1CCO[C@H]2C[C@H]21 306504990 572673149 /nfs/dbraw/zinc/67/31/49/572673149.db2.gz SAGAWAVVXLOULD-SFYZADRCSA-N 0 0 198.291 0.520 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)NCCC#N 48521413 572669533 /nfs/dbraw/zinc/66/95/33/572669533.db2.gz MINRZLOJTKGWQL-NKWVEPMBSA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H](C)CCO 85131481 572669765 /nfs/dbraw/zinc/66/97/65/572669765.db2.gz LVRBOWUKSBZYPI-SFYZADRCSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@H](CCO)CNC(=O)CC#N 85131454 572669813 /nfs/dbraw/zinc/66/98/13/572669813.db2.gz QIQIKZBFEJQJRU-SSDOTTSWSA-N 0 0 170.212 0.035 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)NCCC#N 48521410 572669832 /nfs/dbraw/zinc/66/98/32/572669832.db2.gz MINRZLOJTKGWQL-BQBZGAKWSA-N 0 0 152.197 0.672 20 30 ACEDRN C#C[C@H](C)N(C)Cc1cnn(C)c1 307616019 572670036 /nfs/dbraw/zinc/67/00/36/572670036.db2.gz PFUCXBDOPYNJNV-VIFPVBQESA-N 0 0 177.251 0.874 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)[C@H](C)C1 306507305 572670329 /nfs/dbraw/zinc/67/03/29/572670329.db2.gz XRUYWQHTYYXDMV-HTQZYQBOSA-N 0 0 151.209 0.734 20 30 ACEDRN CCCC(=O)NCCC#N 48521394 572670611 /nfs/dbraw/zinc/67/06/11/572670611.db2.gz WTPANPSKKAVEQV-UHFFFAOYSA-N 0 0 140.186 0.816 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)NCCC#N 48521411 572670930 /nfs/dbraw/zinc/67/09/30/572670930.db2.gz MINRZLOJTKGWQL-RNFRBKRXSA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@@H](CCO)CNC(=O)CC#N 85131452 572671054 /nfs/dbraw/zinc/67/10/54/572671054.db2.gz QIQIKZBFEJQJRU-ZETCQYMHSA-N 0 0 170.212 0.035 20 30 ACEDRN C#CCN(C)c1cc(C)ncn1 307637029 572671190 /nfs/dbraw/zinc/67/11/90/572671190.db2.gz XVSBEALYEOGAIA-UHFFFAOYSA-N 0 0 161.208 0.854 20 30 ACEDRN C#CCN(C)C(=O)c1nnc(C)s1 306568993 572671250 /nfs/dbraw/zinc/67/12/50/572671250.db2.gz KCVMEKRFBFSLDV-UHFFFAOYSA-N 0 0 195.247 0.552 20 30 ACEDRN C[C@@H](CCO)CNC(=O)[C@@H](C)C#N 85131478 572671369 /nfs/dbraw/zinc/67/13/69/572671369.db2.gz LVRBOWUKSBZYPI-YUMQZZPRSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@@H](CCO)CNC(=O)[C@H](C)C#N 85131482 572671656 /nfs/dbraw/zinc/67/16/56/572671656.db2.gz LVRBOWUKSBZYPI-JGVFFNPUSA-N 0 0 184.239 0.281 20 30 ACEDRN C#CCCS(=O)(=O)NC(C)C 307627204 572671713 /nfs/dbraw/zinc/67/17/13/572671713.db2.gz IXDZVLOYZOZLAE-UHFFFAOYSA-N 0 0 175.253 0.338 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)NCCC#N 48521408 572671979 /nfs/dbraw/zinc/67/19/79/572671979.db2.gz MINRZLOJTKGWQL-RQJHMYQMSA-N 0 0 152.197 0.672 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1C[C@H]1C 306512414 572672215 /nfs/dbraw/zinc/67/22/15/572672215.db2.gz PPAHBEJLNVBTQN-SFYZADRCSA-N 0 0 166.224 0.575 20 30 ACEDRN C#Cc1cncc(C(=O)NOC)c1 307641970 572672220 /nfs/dbraw/zinc/67/22/20/572672220.db2.gz JBYGEVMYYHUAKR-UHFFFAOYSA-N 0 0 176.175 0.354 20 30 ACEDRN C#CCN(C)C(=O)c1ncc(C)o1 306577227 572672372 /nfs/dbraw/zinc/67/23/72/572672372.db2.gz UVAQMJGAOPIDEW-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN Cn1nccc1C=NNC1CC1 308091047 572672722 /nfs/dbraw/zinc/67/27/22/572672722.db2.gz SUKPWNIWDWMBAF-UHFFFAOYSA-N 0 0 164.212 0.506 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](C)CC 307645453 572672943 /nfs/dbraw/zinc/67/29/43/572672943.db2.gz YORUVWPFLBVDCL-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(Cl)CNC(=O)CC1COC1 308091122 572673276 /nfs/dbraw/zinc/67/32/76/572673276.db2.gz TXNGNRCDMGEVFF-UHFFFAOYSA-N 0 0 189.642 0.892 20 30 ACEDRN N#CCCCCS(=O)(=O)CCO 308087444 572673465 /nfs/dbraw/zinc/67/34/65/572673465.db2.gz PUXWNJNTVKFROS-UHFFFAOYSA-N 0 0 191.252 0.087 20 30 ACEDRN CC#CC(=O)NC1(COC)CC1 307691382 572674150 /nfs/dbraw/zinc/67/41/50/572674150.db2.gz IVPVLMXWCZCWOU-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCSCC 308087441 572673592 /nfs/dbraw/zinc/67/35/92/572673592.db2.gz PUSMUVCYIBJZRA-SSDOTTSWSA-N 0 0 190.264 0.830 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nnc(C)o1 306537772 572673743 /nfs/dbraw/zinc/67/37/43/572673743.db2.gz OGWLCEFVGSXLLA-SSDOTTSWSA-N 0 0 179.223 0.832 20 30 ACEDRN CC#CCOC(=O)c1csc(N)n1 307682539 572674054 /nfs/dbraw/zinc/67/40/54/572674054.db2.gz FNFZRQKMXQRZLG-UHFFFAOYSA-N 0 0 196.231 0.905 20 30 ACEDRN N#CCCNC(=O)NCC1CC1 308091152 572674216 /nfs/dbraw/zinc/67/42/16/572674216.db2.gz TXZPYKRUIWXULH-UHFFFAOYSA-N 0 0 167.212 0.609 20 30 ACEDRN C#CCN1C[C@@H](C)S(=O)[C@H](C)C1 306514571 572674360 /nfs/dbraw/zinc/67/43/60/572674360.db2.gz UUBKLRYHELBXGC-RKDXNWHRSA-N 0 0 185.292 0.461 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[NH+]1CCC(O)CC1 301018934 572674367 /nfs/dbraw/zinc/67/43/67/572674367.db2.gz JDZBGHHHQAZHLO-QMMMGPOBSA-N 0 0 185.223 0.082 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(C)C 306528316 572674413 /nfs/dbraw/zinc/67/44/13/572674413.db2.gz DPSGWHGPWJPLSC-MRVPVSSYSA-N 0 0 168.240 0.963 20 30 ACEDRN C=CCOC(=O)C1(C)COC1 307635232 572674450 /nfs/dbraw/zinc/67/44/50/572674450.db2.gz RCDDJMHNLKRNEQ-UHFFFAOYSA-N 0 0 156.181 0.752 20 30 ACEDRN CC#CC(=O)N1CCSCC1 306508212 572676330 /nfs/dbraw/zinc/67/63/30/572676330.db2.gz IIKCKILGMYFIJY-UHFFFAOYSA-N 0 0 169.249 0.585 20 30 ACEDRN C#CCNC(=O)[C@@H](CC)OC 307669666 572675236 /nfs/dbraw/zinc/67/52/36/572675236.db2.gz OBICTTQGKODSPZ-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN N#CCOC(=O)CC1(CO)CC1 308091833 572675541 /nfs/dbraw/zinc/67/55/41/572675541.db2.gz UGZDOVGEZBJIAN-UHFFFAOYSA-N 0 0 169.180 0.216 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnsn1 307659187 572675598 /nfs/dbraw/zinc/67/55/98/572675598.db2.gz BRWPYRIITXAVJL-ZCFIWIBFSA-N 0 0 195.247 0.680 20 30 ACEDRN C#C[C@H](NC(=O)CC)[C@H]1CCCO1 307655115 572675648 /nfs/dbraw/zinc/67/56/48/572675648.db2.gz WOZXWAMUYJDSDU-DTWKUNHWSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CCNC(=O)C1(OC)CCCC1 307665387 572675985 /nfs/dbraw/zinc/67/59/85/572675985.db2.gz APDDHVRLIBUBGA-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C#CC(=O)N1CCOC[C@@H](C)C1 306579488 572676222 /nfs/dbraw/zinc/67/62/22/572676222.db2.gz XHYIBPMRNSVRMK-QMMMGPOBSA-N 0 0 167.208 0.115 20 30 ACEDRN C#CCNC(=O)c1ccc(NC)nc1 307697596 572676864 /nfs/dbraw/zinc/67/68/64/572676864.db2.gz GQLYMSFEPXHGGK-UHFFFAOYSA-N 0 0 189.218 0.486 20 30 ACEDRN C#CCOC(=O)C1(O)CCC1 307621869 572676948 /nfs/dbraw/zinc/67/69/48/572676948.db2.gz PCRQLKNESCNMOM-UHFFFAOYSA-N 0 0 154.165 0.078 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NC1CC1 307683898 572677578 /nfs/dbraw/zinc/67/75/78/572677578.db2.gz VBZITBMNXATMME-ZETCQYMHSA-N 0 0 166.224 0.812 20 30 ACEDRN C#CCNC(=O)CCC1CC1 307694489 572677581 /nfs/dbraw/zinc/67/75/81/572677581.db2.gz WYIYYAVZVVMLHT-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C[C@H]1C[C@H]1C=NN[C@H](C)CO 307866468 572678053 /nfs/dbraw/zinc/67/80/53/572678053.db2.gz JMMXJTOTHTXAEY-RNJXMRFFSA-N 0 0 156.229 0.599 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnsn1 307659185 572677542 /nfs/dbraw/zinc/67/75/42/572677542.db2.gz BRWPYRIITXAVJL-LURJTMIESA-N 0 0 195.247 0.680 20 30 ACEDRN C=CCc1c(O)n2ncnc2[nH]c1=O 307052010 572678061 /nfs/dbraw/zinc/67/80/61/572678061.db2.gz TZQFKHBAGPQSGP-RXMQYKEDSA-N 0 0 192.178 0.063 20 30 ACEDRN C=CCS(=O)(=O)CCOC 307672875 572677641 /nfs/dbraw/zinc/67/76/41/572677641.db2.gz ZFWFCSRENYBRAB-UHFFFAOYSA-N 0 0 164.226 0.234 20 30 ACEDRN C=C(Cl)CNC(=O)NOCC 307683750 572677806 /nfs/dbraw/zinc/67/78/06/572677806.db2.gz HVTLMEITFZIPSI-UHFFFAOYSA-N 0 0 178.619 0.990 20 30 ACEDRN C[C@H](CO)NN=C[C@@H]1C[C@H]1C 307866466 572677907 /nfs/dbraw/zinc/67/79/07/572677907.db2.gz JMMXJTOTHTXAEY-PRJMDXOYSA-N 0 0 156.229 0.599 20 30 ACEDRN C#CCOC(=O)c1ccc(N)cn1 306563241 572677992 /nfs/dbraw/zinc/67/79/92/572677992.db2.gz VGNXDNPHYGAFRG-UHFFFAOYSA-N 0 0 176.175 0.454 20 30 ACEDRN C=C[C@H](O)C(=O)OCCC#CC 308093449 572678287 /nfs/dbraw/zinc/67/82/87/572678287.db2.gz VWPWIMZKINXCFV-QMMMGPOBSA-N 0 0 168.192 0.490 20 30 ACEDRN CC#CCNC(=O)[C@@H](O)C(C)(C)C 307695603 572678305 /nfs/dbraw/zinc/67/83/05/572678305.db2.gz FPFQJMPOTLTZAB-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCc1c(O)n2ncnc2[nH]c1=O 307052011 572678497 /nfs/dbraw/zinc/67/84/97/572678497.db2.gz TZQFKHBAGPQSGP-YFKPBYRVSA-N 0 0 192.178 0.063 20 30 ACEDRN C#CCN(CC1OCCO1)C1CC1 307642474 572678617 /nfs/dbraw/zinc/67/86/17/572678617.db2.gz JVABGLJEHWZFKK-UHFFFAOYSA-N 0 0 181.235 0.457 20 30 ACEDRN C#CC(=O)N(C)CC(F)(F)F 306596118 572678880 /nfs/dbraw/zinc/67/88/80/572678880.db2.gz UZFXSILJBOORPG-UHFFFAOYSA-N 0 0 165.114 0.640 20 30 ACEDRN C#CCONC(=O)c1snnc1C 306573647 572679564 /nfs/dbraw/zinc/67/95/64/572679564.db2.gz QPVJCIKBRLSQEJ-UHFFFAOYSA-N 0 0 197.219 0.141 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](O)[C@@H](C)C1 301053392 572679610 /nfs/dbraw/zinc/67/96/10/572679610.db2.gz YBMLWLMXIVKNAD-DJLDLDEBSA-N 0 0 199.250 0.328 20 30 ACEDRN C#CCNC(=O)OC1CCOCC1 307626686 572679658 /nfs/dbraw/zinc/67/96/58/572679658.db2.gz UQFRKALCHJJWRP-UHFFFAOYSA-N 0 0 183.207 0.525 20 30 ACEDRN C[C@H](CO)NN=C[C@H]1C[C@H]1C 307866463 572679697 /nfs/dbraw/zinc/67/96/97/572679697.db2.gz JMMXJTOTHTXAEY-BWZBUEFSSA-N 0 0 156.229 0.599 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1cnn(C)c1 307616017 572679787 /nfs/dbraw/zinc/67/97/87/572679787.db2.gz PFUCXBDOPYNJNV-SECBINFHSA-N 0 0 177.251 0.874 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(C)C 306528320 572679817 /nfs/dbraw/zinc/67/98/17/572679817.db2.gz DPSGWHGPWJPLSC-QMMMGPOBSA-N 0 0 168.240 0.963 20 30 ACEDRN CO[C@H](C)C(N)=NOC1CCC1 308094368 572679839 /nfs/dbraw/zinc/67/98/39/572679839.db2.gz WUSJLEONDFVBLR-ZCFIWIBFSA-N 0 0 172.228 0.863 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCC#CC 308093448 572679904 /nfs/dbraw/zinc/67/99/04/572679904.db2.gz VWPWIMZKINXCFV-MRVPVSSYSA-N 0 0 168.192 0.490 20 30 ACEDRN CC#CC(=O)N1C[C@H](O)C(C)(C)C1 307677760 572679951 /nfs/dbraw/zinc/67/99/51/572679951.db2.gz JIRBYZGKKATHFJ-QMMMGPOBSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCN(C)Cc1ccno1 306502973 572680123 /nfs/dbraw/zinc/68/01/23/572680123.db2.gz PFBJVFJORREDIA-UHFFFAOYSA-N 0 0 150.181 0.740 20 30 ACEDRN CO[C@@H](C)C(N)=NOC1CCC1 308094367 572680285 /nfs/dbraw/zinc/68/02/85/572680285.db2.gz WUSJLEONDFVBLR-LURJTMIESA-N 0 0 172.228 0.863 20 30 ACEDRN C#CCNC(=O)N[C@H](C)C(F)(F)F 307623828 572680329 /nfs/dbraw/zinc/68/03/29/572680329.db2.gz RCLZRXGZWMSBHF-RXMQYKEDSA-N 0 0 194.156 0.870 20 30 ACEDRN CC#CCOC(=O)c1c(C)noc1N 307665907 572680522 /nfs/dbraw/zinc/68/05/22/572680522.db2.gz MFNNBSZSRPXPMG-UHFFFAOYSA-N 0 0 194.190 0.745 20 30 ACEDRN C#CCN(C)C(=O)c1csc(=O)[nH]1 307678550 572680987 /nfs/dbraw/zinc/68/09/87/572680987.db2.gz KZJWUYBVPOYOOW-UHFFFAOYSA-N 0 0 196.231 0.142 20 30 ACEDRN C#CCCn1ccnc1S(C)(=O)=O 306500417 572681064 /nfs/dbraw/zinc/68/10/64/572681064.db2.gz XXFCOLMEHIBZPZ-UHFFFAOYSA-N 0 0 198.247 0.310 20 30 ACEDRN C=CCNc1cc(C)nc(CO)n1 306533016 572681204 /nfs/dbraw/zinc/68/12/04/572681204.db2.gz JWICXRIHDOTKMA-UHFFFAOYSA-N 0 0 179.223 0.875 20 30 ACEDRN C#CCNC(=S)NCCCF 307665144 572681215 /nfs/dbraw/zinc/68/12/15/572681215.db2.gz ANQZGAQMYIXUSJ-UHFFFAOYSA-N 0 0 174.244 0.443 20 30 ACEDRN C#CCNC(=O)COCC1CC1 308094384 572681417 /nfs/dbraw/zinc/68/14/17/572681417.db2.gz WVZGFQYYDNAAOS-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCNC(=O)[C@@H](O)C(C)(C)C 306525979 572681848 /nfs/dbraw/zinc/68/18/48/572681848.db2.gz SFWYDRREUHEYLN-SSDOTTSWSA-N 0 0 169.224 0.143 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](C)C(C)=O 308094416 572681867 /nfs/dbraw/zinc/68/18/67/572681867.db2.gz WZMUWTGBGCPFOE-RNFRBKRXSA-N 0 0 172.180 0.054 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CCCOC1 306505020 572681886 /nfs/dbraw/zinc/68/18/86/572681886.db2.gz SCWIVPRITFJWIZ-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NC1CC1 307683897 572681987 /nfs/dbraw/zinc/68/19/87/572681987.db2.gz VBZITBMNXATMME-SSDOTTSWSA-N 0 0 166.224 0.812 20 30 ACEDRN C=C(Cl)CN1CCCS1(=O)=O 306531693 572682056 /nfs/dbraw/zinc/68/20/56/572682056.db2.gz GATJHWNGDQNPMU-UHFFFAOYSA-N 0 0 195.671 0.774 20 30 ACEDRN CC#CCCONC(C)=O 307670716 572682281 /nfs/dbraw/zinc/68/22/81/572682281.db2.gz VFQXYVNMBWDLEH-UHFFFAOYSA-N 0 0 141.170 0.468 20 30 ACEDRN CC#CCOC(=O)[C@]1(C)CCOC1 306544990 572682330 /nfs/dbraw/zinc/68/23/30/572682330.db2.gz ZXEHGSKNZBFYNV-SNVBAGLBSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCN1C[C@H](C)[S@@](=O)[C@H](C)C1 306514567 572682335 /nfs/dbraw/zinc/68/23/35/572682335.db2.gz UUBKLRYHELBXGC-GDGBQDQQSA-N 0 0 185.292 0.461 20 30 ACEDRN C#CCNC(=O)[C@H](CC)SC 307643103 572682352 /nfs/dbraw/zinc/68/23/52/572682352.db2.gz OGGRPGUCMIIDEU-ZETCQYMHSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CCNC(=O)[C@@H](C)SCC 307687402 572682363 /nfs/dbraw/zinc/68/23/63/572682363.db2.gz KVTWOEGXABBATO-SSDOTTSWSA-N 0 0 171.265 0.877 20 30 ACEDRN CC#CC(=O)N1CC[C@H](COC)C1 306543021 572682805 /nfs/dbraw/zinc/68/28/05/572682805.db2.gz VPZSCIKAYGQYFA-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](C)C(C)=O 308094417 572682931 /nfs/dbraw/zinc/68/29/31/572682931.db2.gz WZMUWTGBGCPFOE-RQJHMYQMSA-N 0 0 172.180 0.054 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](C)C(C)=O 308094414 572683028 /nfs/dbraw/zinc/68/30/28/572683028.db2.gz WZMUWTGBGCPFOE-BQBZGAKWSA-N 0 0 172.180 0.054 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCCOC1 306505021 572683174 /nfs/dbraw/zinc/68/31/74/572683174.db2.gz SCWIVPRITFJWIZ-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=S)N1CC[C@@H](OC)C1 306574870 572683364 /nfs/dbraw/zinc/68/33/64/572683364.db2.gz RVHLXPMBAFRGBB-MRVPVSSYSA-N 0 0 198.291 0.215 20 30 ACEDRN C#C[C@@H](NC(=O)CC)[C@H]1CCCO1 307655117 572683769 /nfs/dbraw/zinc/68/37/69/572683769.db2.gz WOZXWAMUYJDSDU-RKDXNWHRSA-N 0 0 181.235 0.693 20 30 ACEDRN C=CCCOC(=O)[C@@H](O)C1CC1 308094904 572684724 /nfs/dbraw/zinc/68/47/24/572684724.db2.gz XHXYYWDLKKROOX-QMMMGPOBSA-N 0 0 170.208 0.877 20 30 ACEDRN C#C[C@H](C)N(C)Cc1nnc(C)o1 306537778 572684282 /nfs/dbraw/zinc/68/42/82/572684282.db2.gz OGWLCEFVGSXLLA-ZETCQYMHSA-N 0 0 179.223 0.832 20 30 ACEDRN C#CCOC(=O)c1cc[nH]c(=O)c1 306558825 572684457 /nfs/dbraw/zinc/68/44/57/572684457.db2.gz PDIAMOVGFVIEFR-UHFFFAOYSA-N 0 0 177.159 0.577 20 30 ACEDRN C#CC(=O)N1C[C@H]2[C@@H](C1)C2(C)C 307680708 572684489 /nfs/dbraw/zinc/68/44/89/572684489.db2.gz PCEZJBBAFJGCBU-OCAPTIKFSA-N 0 0 163.220 0.734 20 30 ACEDRN C#CC(=O)N(C)Cc1ccncc1 306506492 572684868 /nfs/dbraw/zinc/68/48/68/572684868.db2.gz VREBBRDJZFPLRR-UHFFFAOYSA-N 0 0 174.203 0.673 20 30 ACEDRN C=CCCOC(=O)[C@H](O)C1CC1 308094903 572684860 /nfs/dbraw/zinc/68/48/60/572684860.db2.gz XHXYYWDLKKROOX-MRVPVSSYSA-N 0 0 170.208 0.877 20 30 ACEDRN C#CC(=O)N1C[C@H](C)[C@@H](C)C1 306507307 572685333 /nfs/dbraw/zinc/68/53/33/572685333.db2.gz XRUYWQHTYYXDMV-YUMQZZPRSA-N 0 0 151.209 0.734 20 30 ACEDRN CCn1cnc(C#CC(=O)OC)c1 307081909 572685608 /nfs/dbraw/zinc/68/56/08/572685608.db2.gz JKTCQVPXJLONJV-UHFFFAOYSA-N 0 0 178.191 0.428 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(=C)C 306537252 572685654 /nfs/dbraw/zinc/68/56/54/572685654.db2.gz REFOFYFPRWQNNZ-QMMMGPOBSA-N 0 0 166.224 0.883 20 30 ACEDRN CC#CC(=O)NC[C@@]1(O)CCC[C@@H]1C 306593098 572685905 /nfs/dbraw/zinc/68/59/05/572685905.db2.gz RRPKNLNIQOYCTK-ONGXEEELSA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@H](C)[N@H+](C)CCC(=O)[O-] 307672959 572686152 /nfs/dbraw/zinc/68/61/52/572686152.db2.gz YGHBLBGBAQVBBO-ZETCQYMHSA-N 0 0 155.197 0.415 20 30 ACEDRN C=C(Cl)CN1CCC[C@H]1C(N)=O 306569051 572686278 /nfs/dbraw/zinc/68/62/78/572686278.db2.gz KGYPTLSHBDVMMC-ZETCQYMHSA-N 0 0 188.658 0.689 20 30 ACEDRN C#CCOC(=O)C1(C)CCOCC1 306537993 572686311 /nfs/dbraw/zinc/68/63/11/572686311.db2.gz LXDFSTMAXJLILQ-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=O)NC[C@H]1C[C@@H]1C 306512413 572686479 /nfs/dbraw/zinc/68/64/79/572686479.db2.gz PPAHBEJLNVBTQN-JGVFFNPUSA-N 0 0 166.224 0.575 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)Nc1cc[nH]n1 334272272 572687491 /nfs/dbraw/zinc/68/74/91/572687491.db2.gz IKIQZBGAIRRGHG-VIFPVBQESA-N 0 0 192.222 1.288 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(C#N)o1 306528333 572687589 /nfs/dbraw/zinc/68/75/89/572687589.db2.gz DQJPBLDLVTVROZ-SSDOTTSWSA-N 0 0 188.186 0.903 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(C#N)o1 306528336 572687685 /nfs/dbraw/zinc/68/76/85/572687685.db2.gz DQJPBLDLVTVROZ-ZETCQYMHSA-N 0 0 188.186 0.903 20 30 ACEDRN C#CCNC(=O)c1nccn1CC 307612962 572691241 /nfs/dbraw/zinc/69/12/41/572691241.db2.gz LUSNTPKROBNFPO-UHFFFAOYSA-N 0 0 177.207 0.266 20 30 ACEDRN C#C[C@H](C)NCc1n[nH]cc1C 306529353 572689421 /nfs/dbraw/zinc/68/94/21/572689421.db2.gz FVLUBMOURDYDAR-QMMMGPOBSA-N 0 0 163.224 0.829 20 30 ACEDRN CC#CCN(C)Cc1cnn(C)n1 307600822 572689505 /nfs/dbraw/zinc/68/95/05/572689505.db2.gz TVHXRENRHGRJNP-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C#CCCN1CCN(CC)C(=O)C1 307679745 572689774 /nfs/dbraw/zinc/68/97/74/572689774.db2.gz NFAPTIUROJBHOC-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN C=C(Cl)COC(=O)COC 307631689 572689820 /nfs/dbraw/zinc/68/98/20/572689820.db2.gz PCYSXSJXJXXPGX-UHFFFAOYSA-N 0 0 164.588 0.929 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cccc(=O)[nH]1 235203274 572690123 /nfs/dbraw/zinc/69/01/23/572690123.db2.gz ZALVDLNCQHDZRI-SSDOTTSWSA-N 0 0 190.202 0.126 20 30 ACEDRN C#CCN[C@@H](C)c1nc(C)no1 306592406 572690733 /nfs/dbraw/zinc/69/07/33/572690733.db2.gz RDVALLOOSYDTRF-LURJTMIESA-N 0 0 165.196 0.662 20 30 ACEDRN CC#CC(=O)NC(C)(C)COC 306505173 572690802 /nfs/dbraw/zinc/69/08/02/572690802.db2.gz SGALSQXMQMVPTP-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H]1CCSC1 307621289 572691332 /nfs/dbraw/zinc/69/13/32/572691332.db2.gz OREUTVPPJRVJQK-MRVPVSSYSA-N 0 0 198.291 0.767 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C)[C@@H]1C 306560786 572691839 /nfs/dbraw/zinc/69/18/39/572691839.db2.gz RQALPIXBQQACJA-SFYZADRCSA-N 0 0 151.209 0.877 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OC)C[C@@H]1C 307680998 572692076 /nfs/dbraw/zinc/69/20/76/572692076.db2.gz PKDQYWGQMOEQSM-DTWKUNHWSA-N 0 0 181.235 0.646 20 30 ACEDRN Cn1ccnc1[C@@H]1OCC[C@@H]1C=O 307104224 572692392 /nfs/dbraw/zinc/69/23/92/572692392.db2.gz AYFVSAJMEBCYLN-HTQZYQBOSA-N 0 0 180.207 0.697 20 30 ACEDRN C#CCNC(=S)NCc1cc[nH]n1 306527120 572692510 /nfs/dbraw/zinc/69/25/10/572692510.db2.gz WNCIQWWRIRZZGG-UHFFFAOYSA-N 0 0 194.263 0.007 20 30 ACEDRN C#CCNC(=O)CSCCOC 87728027 572692731 /nfs/dbraw/zinc/69/27/31/572692731.db2.gz GFAADGDUFSCNHY-UHFFFAOYSA-N 0 0 187.264 0.115 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](O)C(C)C 307662430 572693198 /nfs/dbraw/zinc/69/31/98/572693198.db2.gz HPNKWVDXAVQNIT-QMMMGPOBSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCCn1c(N)nc(C#N)c1C#N 306565828 572693287 /nfs/dbraw/zinc/69/32/87/572693287.db2.gz YJPKULAJBGTQRT-UHFFFAOYSA-N 0 0 185.190 0.232 20 30 ACEDRN C=CC[C@H](C)NC(=O)NOC 307695247 572693473 /nfs/dbraw/zinc/69/34/73/572693473.db2.gz ZZGQNBUMJFTGGM-LURJTMIESA-N 0 0 158.201 0.812 20 30 ACEDRN C#CC(=O)N[C@@H](CC)CSC 307644000 572693909 /nfs/dbraw/zinc/69/39/09/572693909.db2.gz RKCCFLPBCLMDLZ-ZETCQYMHSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CCCN(C)c1cnn(C)c1 307684874 572693956 /nfs/dbraw/zinc/69/39/56/572693956.db2.gz WRYIGRGECOPFAA-UHFFFAOYSA-N 0 0 163.224 0.880 20 30 ACEDRN Cn1ccnc1[C@H]1OCC[C@@H]1C=O 307104227 572694471 /nfs/dbraw/zinc/69/44/71/572694471.db2.gz AYFVSAJMEBCYLN-SFYZADRCSA-N 0 0 180.207 0.697 20 30 ACEDRN C#CCOC(=O)[C@H]1CCCO1 306572437 572695180 /nfs/dbraw/zinc/69/51/80/572695180.db2.gz PCNNPKVPKDCLCY-SSDOTTSWSA-N 0 0 154.165 0.342 20 30 ACEDRN C#CC(=O)N1CCOC[C@H](C)C1 306579487 572695217 /nfs/dbraw/zinc/69/52/17/572695217.db2.gz XHYIBPMRNSVRMK-MRVPVSSYSA-N 0 0 167.208 0.115 20 30 ACEDRN C#CC(=O)N1CC[C@H](O)CC(C)(C)C1 306522800 572695690 /nfs/dbraw/zinc/69/56/90/572695690.db2.gz QKXXYTLEJXICBI-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC(=O)N(CC)CC1CC1 307687466 572695695 /nfs/dbraw/zinc/69/56/95/572695695.db2.gz KXAHMEFTODPNSK-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN CC(C)(C)NC(=O)NCCC#N 48777421 572695894 /nfs/dbraw/zinc/69/58/94/572695894.db2.gz YCQGLHFLAUOCBN-UHFFFAOYSA-N 0 0 169.228 0.998 20 30 ACEDRN Cn1ccnc1[C@H]1OCC[C@H]1C=O 307104228 572696128 /nfs/dbraw/zinc/69/61/28/572696128.db2.gz AYFVSAJMEBCYLN-YUMQZZPRSA-N 0 0 180.207 0.697 20 30 ACEDRN C#CCONC(=O)c1cn(C)nc1C 307613502 572696599 /nfs/dbraw/zinc/69/65/99/572696599.db2.gz MOHUQOBREAIKCT-UHFFFAOYSA-N 0 0 193.206 0.023 20 30 ACEDRN C=C[C@H](COC)NC(=S)NC 307694775 572696628 /nfs/dbraw/zinc/69/66/28/572696628.db2.gz XVBWWEYLGFJALX-ZCFIWIBFSA-N 0 0 174.269 0.281 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OC)C[C@H]1C 307681019 572696642 /nfs/dbraw/zinc/69/66/42/572696642.db2.gz PKDQYWGQMOEQSM-RKDXNWHRSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCNC(=O)CC1(O)CCCC1 307613054 572696726 /nfs/dbraw/zinc/69/67/26/572696726.db2.gz JFAYZPZXIAHQGB-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN COc1cccc(C=NNCCO)c1 714531749 572696963 /nfs/dbraw/zinc/69/69/63/572696963.db2.gz GZAPSIGBSLRNSF-UHFFFAOYSA-N 0 0 194.234 0.611 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)OC 307692776 572697078 /nfs/dbraw/zinc/69/70/78/572697078.db2.gz SEAIUVNPQLLIPZ-ZETCQYMHSA-N 0 0 155.197 0.113 20 30 ACEDRN NC(=O)CON=C[C@@H]1CCSC1 308095698 572700268 /nfs/dbraw/zinc/70/02/68/572700268.db2.gz YELJFQQZLMVZOO-LURJTMIESA-N 0 0 188.252 0.227 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](COC)C1 306543020 572697362 /nfs/dbraw/zinc/69/73/62/572697362.db2.gz VPZSCIKAYGQYFA-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)[C@@H](C)C1 306507306 572697445 /nfs/dbraw/zinc/69/74/45/572697445.db2.gz XRUYWQHTYYXDMV-OCAPTIKFSA-N 0 0 151.209 0.734 20 30 ACEDRN C#C[C@@](C)(CC)[NH2+]CC(=O)[O-] 307677258 572697635 /nfs/dbraw/zinc/69/76/35/572697635.db2.gz KVXOLUSEVZBLAG-QMMMGPOBSA-N 0 0 155.197 0.463 20 30 ACEDRN C=C(Cl)CN1CCC[C@@H]1C(N)=O 306569050 572697686 /nfs/dbraw/zinc/69/76/86/572697686.db2.gz KGYPTLSHBDVMMC-SSDOTTSWSA-N 0 0 188.658 0.689 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(=C)C 306537251 572697710 /nfs/dbraw/zinc/69/77/10/572697710.db2.gz REFOFYFPRWQNNZ-MRVPVSSYSA-N 0 0 166.224 0.883 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)CCC(=O)[O-] 307672958 572697819 /nfs/dbraw/zinc/69/78/19/572697819.db2.gz YGHBLBGBAQVBBO-SSDOTTSWSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CCOC(=O)[C@H]1CCOC1 306541923 572697979 /nfs/dbraw/zinc/69/79/79/572697979.db2.gz UKTPQKWPRZCXKD-ZETCQYMHSA-N 0 0 154.165 0.199 20 30 ACEDRN C#CC(=O)N1CC[C@@H](O)CC(C)(C)C1 306522799 572698008 /nfs/dbraw/zinc/69/80/08/572698008.db2.gz QKXXYTLEJXICBI-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C/C 307625458 572698082 /nfs/dbraw/zinc/69/80/82/572698082.db2.gz PNKOIIQQFOKQCY-OHCKJTPYSA-N 0 0 155.197 0.226 20 30 ACEDRN C#CC(=O)N1CC[C@H](OC)C[C@@H]1C 307681008 572698262 /nfs/dbraw/zinc/69/82/62/572698262.db2.gz PKDQYWGQMOEQSM-IUCAKERBSA-N 0 0 181.235 0.646 20 30 ACEDRN CC#CC(=O)NC[C@]1(O)CCC[C@@H]1C 306593092 572698279 /nfs/dbraw/zinc/69/82/79/572698279.db2.gz RRPKNLNIQOYCTK-GXSJLCMTSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCNC(=O)Cc1ccoc1 306537120 572698371 /nfs/dbraw/zinc/69/83/71/572698371.db2.gz NPYZJKRCMMRRPC-UHFFFAOYSA-N 0 0 163.176 0.572 20 30 ACEDRN C#CC(=O)NCc1ncc(CC)o1 306512910 572698420 /nfs/dbraw/zinc/69/84/20/572698420.db2.gz RCSYUVOVDYAIMM-UHFFFAOYSA-N 0 0 178.191 0.486 20 30 ACEDRN CC#CC(=O)NC[C@]1(O)CCC[C@H]1C 306593097 572698466 /nfs/dbraw/zinc/69/84/66/572698466.db2.gz RRPKNLNIQOYCTK-MWLCHTKSSA-N 0 0 195.262 0.677 20 30 ACEDRN N#CCOC(=O)C[C@H]1CCCO1 308095636 572700325 /nfs/dbraw/zinc/70/03/25/572700325.db2.gz XZSFVCQFNGEALJ-SSDOTTSWSA-N 0 0 169.180 0.622 20 30 ACEDRN C#CCON=Cc1ncc[nH]1 307872192 572699261 /nfs/dbraw/zinc/69/92/61/572699261.db2.gz LZGRJWPPWYDFDA-UHFFFAOYSA-N 0 0 149.153 0.393 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CC1(C)C 306553455 572699419 /nfs/dbraw/zinc/69/94/19/572699419.db2.gz DRHMUGNLMPJOON-QMMMGPOBSA-N 0 0 180.251 0.965 20 30 ACEDRN C#CCN[C@H](C)c1nc(C)no1 306592407 572699462 /nfs/dbraw/zinc/69/94/62/572699462.db2.gz RDVALLOOSYDTRF-ZCFIWIBFSA-N 0 0 165.196 0.662 20 30 ACEDRN C=CCCOCC(=O)OCCO 308095951 572699480 /nfs/dbraw/zinc/69/94/80/572699480.db2.gz YLJUCSPJKKMNNP-UHFFFAOYSA-N 0 0 174.196 0.115 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C)[C@H]1C 306560770 572700402 /nfs/dbraw/zinc/70/04/02/572700402.db2.gz RQALPIXBQQACJA-HTQZYQBOSA-N 0 0 151.209 0.877 20 30 ACEDRN NC(=O)CON=CC1CCCC1 308095688 572700042 /nfs/dbraw/zinc/70/00/42/572700042.db2.gz YDGAREQWWKEIPP-UHFFFAOYSA-N 0 0 170.212 0.664 20 30 ACEDRN C#CCCOC(=O)COC(F)F 308095960 572700195 /nfs/dbraw/zinc/70/01/95/572700195.db2.gz YNDCCXDMUDJCGH-UHFFFAOYSA-N 0 0 178.134 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)OCCOCC 308095655 572700199 /nfs/dbraw/zinc/70/01/99/572700199.db2.gz YAUBBJYERBECLM-ZETCQYMHSA-N 0 0 174.196 0.113 20 30 ACEDRN COCc1cc(C(=O)NCC#N)no1 85222004 572701173 /nfs/dbraw/zinc/70/11/73/572701173.db2.gz JDDSTRPTCWJFDR-UHFFFAOYSA-N 0 0 195.178 0.074 20 30 ACEDRN C#CC(=O)N1CC[C@H](C)[C@H]1C 306560778 572700634 /nfs/dbraw/zinc/70/06/34/572700634.db2.gz RQALPIXBQQACJA-JGVFFNPUSA-N 0 0 151.209 0.877 20 30 ACEDRN N#CCOC(=O)C[C@@H]1CCCO1 308095637 572700636 /nfs/dbraw/zinc/70/06/36/572700636.db2.gz XZSFVCQFNGEALJ-ZETCQYMHSA-N 0 0 169.180 0.622 20 30 ACEDRN C=CC[NH2+]C1(C(N)=O)CCCC1 308095625 572701151 /nfs/dbraw/zinc/70/11/51/572701151.db2.gz XZNWKLAMZLDBII-UHFFFAOYSA-N 0 0 168.240 0.560 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCOCC 308095654 572700717 /nfs/dbraw/zinc/70/07/17/572700717.db2.gz YAUBBJYERBECLM-SSDOTTSWSA-N 0 0 174.196 0.113 20 30 ACEDRN NC(=O)CON=C[C@H]1CCSC1 308095699 572701367 /nfs/dbraw/zinc/70/13/67/572701367.db2.gz YELJFQQZLMVZOO-ZCFIWIBFSA-N 0 0 188.252 0.227 20 30 ACEDRN C#CC[N@H+]1CCOC[C@@H](C)C1 306579190 572702485 /nfs/dbraw/zinc/70/24/85/572702485.db2.gz WXDZXJMXKFPOMJ-VIFPVBQESA-N 0 0 153.225 0.588 20 30 ACEDRN CC[C@@H](CC#N)[NH2+][C@@H](C)C(=O)[O-] 85231301 572702855 /nfs/dbraw/zinc/70/28/55/572702855.db2.gz JKYVTCWQCKVUTP-BQBZGAKWSA-N 0 0 170.212 0.741 20 30 ACEDRN CC[C@@H](CC#N)[NH2+][C@H](C)C(=O)[O-] 85231303 572702930 /nfs/dbraw/zinc/70/29/30/572702930.db2.gz JKYVTCWQCKVUTP-RQJHMYQMSA-N 0 0 170.212 0.741 20 30 ACEDRN C#CCCCC(=O)NCCCO 308097030 572703133 /nfs/dbraw/zinc/70/31/33/572703133.db2.gz ZTRXJSBLFFHOFE-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN CC[C@H](CC#N)[NH2+][C@@H](C)C(=O)[O-] 85231302 572703202 /nfs/dbraw/zinc/70/32/02/572703202.db2.gz JKYVTCWQCKVUTP-NKWVEPMBSA-N 0 0 170.212 0.741 20 30 ACEDRN CC[C@H](CC#N)[NH2+][C@H](C)C(=O)[O-] 85231304 572703802 /nfs/dbraw/zinc/70/38/02/572703802.db2.gz JKYVTCWQCKVUTP-RNFRBKRXSA-N 0 0 170.212 0.741 20 30 ACEDRN CC#CC(=O)NCC(C)(C)C(C)(C)O 307621955 572703952 /nfs/dbraw/zinc/70/39/52/572703952.db2.gz CEUNHTZEMDPCJI-UHFFFAOYSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cocn1 306655384 572705865 /nfs/dbraw/zinc/70/58/65/572705865.db2.gz XZGTZURCSUBLNC-SSDOTTSWSA-N 0 0 178.191 0.816 20 30 ACEDRN C#CCNC(=O)CC[C@H]1CCCO1 85210560 572707401 /nfs/dbraw/zinc/70/74/01/572707401.db2.gz IVZYTWNTCSVQNI-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCNC(=O)CC[C@@H]1CCCO1 85210559 572708135 /nfs/dbraw/zinc/70/81/35/572708135.db2.gz IVZYTWNTCSVQNI-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCN(CC#N)CCCCO 308095304 572708756 /nfs/dbraw/zinc/70/87/56/572708756.db2.gz XUIKUVBFFQVTPD-UHFFFAOYSA-N 0 0 166.224 0.218 20 30 ACEDRN C=C(Cl)CN(C)[C@@H]1CCNC1=O 306686225 572709264 /nfs/dbraw/zinc/70/92/64/572709264.db2.gz FYTPHZOOIACHFT-SSDOTTSWSA-N 0 0 188.658 0.559 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@H]2C[C@H]21 306650532 572709314 /nfs/dbraw/zinc/70/93/14/572709314.db2.gz RHMDQQYQTZQHHB-DTWKUNHWSA-N 0 0 181.235 0.546 20 30 ACEDRN C#CC[NH+]1CCC(C)(CO)CC1 306695730 572709338 /nfs/dbraw/zinc/70/93/38/572709338.db2.gz VKFFZLUJSCSEKJ-UHFFFAOYSA-N 0 0 167.252 0.714 20 30 ACEDRN C#CC[N@H+]1CC[C@](C)(C(=O)OC)C1 306626904 572709615 /nfs/dbraw/zinc/70/96/15/572709615.db2.gz IUEDEFDEJYZURE-JTQLQIEISA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCNC(=O)C1(C(C)=O)CC1 306694153 572710026 /nfs/dbraw/zinc/71/00/26/572710026.db2.gz SHFQPJZTZRCVGT-UHFFFAOYSA-N 0 0 165.192 0.105 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@H](C)C1 306688720 572710735 /nfs/dbraw/zinc/71/07/35/572710735.db2.gz JVENZVWBOFAMDV-QMMMGPOBSA-N 0 0 183.251 0.793 20 30 ACEDRN C/C=C(\C)C(=O)N(C)CC#N 307879653 572710963 /nfs/dbraw/zinc/71/09/63/572710963.db2.gz POKBSDATAMVTRZ-QPJJXVBHSA-N 0 0 152.197 0.935 20 30 ACEDRN C=CCOC(=O)CSCC#N 307879656 572712450 /nfs/dbraw/zinc/71/24/50/572712450.db2.gz POOFUOKPHQGCIG-UHFFFAOYSA-N 0 0 171.221 0.972 20 30 ACEDRN C#CC(=O)NCC1(OC)CCC1 306635214 572712495 /nfs/dbraw/zinc/71/24/95/572712495.db2.gz YVANNGLVIJXUGI-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN C=CCCCC(=O)NCC#N 307879621 572712613 /nfs/dbraw/zinc/71/26/13/572712613.db2.gz PLZQYAZVGNUGAH-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN CC#CC(=O)N[C@H](CC)C(C)(C)O 306624464 572712980 /nfs/dbraw/zinc/71/29/80/572712980.db2.gz CDPFEZSOOGPQLD-MRVPVSSYSA-N 0 0 183.251 0.675 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)C(C)(C)O 306624466 572713308 /nfs/dbraw/zinc/71/33/08/572713308.db2.gz CDPFEZSOOGPQLD-QMMMGPOBSA-N 0 0 183.251 0.675 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C\C 307879646 572713402 /nfs/dbraw/zinc/71/34/02/572713402.db2.gz PNKOIIQQFOKQCY-YSCPKTQFSA-N 0 0 155.197 0.226 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCC=CO1 306656379 572713744 /nfs/dbraw/zinc/71/37/44/572713744.db2.gz ZOCVHTNURJDHJD-SECBINFHSA-N 0 0 179.219 0.771 20 30 ACEDRN C#CCOC(=O)c1cc(C)nn1C 306688543 572714772 /nfs/dbraw/zinc/71/47/72/572714772.db2.gz JMXOSUIPUJPZGW-UHFFFAOYSA-N 0 0 178.191 0.519 20 30 ACEDRN C[C@@H](CO)SC[C@H](O)CC#N 307877227 572714898 /nfs/dbraw/zinc/71/48/98/572714898.db2.gz OLKDGLYELKHNLG-NKWVEPMBSA-N 0 0 175.253 0.375 20 30 ACEDRN C[C@H](CO)SC[C@H](O)CC#N 307877228 572714896 /nfs/dbraw/zinc/71/48/96/572714896.db2.gz OLKDGLYELKHNLG-RNFRBKRXSA-N 0 0 175.253 0.375 20 30 ACEDRN C#CCCCn1ncsc1=O 306688502 572715581 /nfs/dbraw/zinc/71/55/81/572715581.db2.gz JIJAMEREMKDPMH-UHFFFAOYSA-N 0 0 168.221 0.718 20 30 ACEDRN C#CC(=O)N1CCC[C@@](C)(CO)C1 306693688 572716064 /nfs/dbraw/zinc/71/60/64/572716064.db2.gz RPVYJFYQIDNNPX-SNVBAGLBSA-N 0 0 181.235 0.241 20 30 ACEDRN CC#CCCN1C(=O)[C@H]2CC[C@H]2C1=O 306656514 572716230 /nfs/dbraw/zinc/71/62/30/572716230.db2.gz LTTSWIBCTOBVNR-DTORHVGOSA-N 0 0 191.230 0.795 20 30 ACEDRN C#CC(=O)NCCn1cccc1 306631386 572716619 /nfs/dbraw/zinc/71/66/19/572716619.db2.gz NQAWMJVPTMSCHZ-UHFFFAOYSA-N 0 0 162.192 0.238 20 30 ACEDRN C#CCOC(=O)[C@]1(F)CCOC1 306647894 572716934 /nfs/dbraw/zinc/71/69/34/572716934.db2.gz PQMWYLOHFRFIGZ-QMMMGPOBSA-N 0 0 172.155 0.291 20 30 ACEDRN C#CCOC(=O)[C@@H](CC)OC 307881801 572719313 /nfs/dbraw/zinc/71/93/13/572719313.db2.gz RCZHFCBJXUAPHK-SSDOTTSWSA-N 0 0 156.181 0.588 20 30 ACEDRN C#CC(=O)N1CCCO[C@H](C)C1 306697332 572719470 /nfs/dbraw/zinc/71/94/70/572719470.db2.gz ZBXOKVHBTRMBKS-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN N#CCCCCNC(N)=O 70650194 572720435 /nfs/dbraw/zinc/72/04/35/572720435.db2.gz QGRSZDOIEQMAHS-UHFFFAOYSA-N 0 0 141.174 0.349 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@]1(F)CC[NH2+]C1 306677354 572721431 /nfs/dbraw/zinc/72/14/31/572721431.db2.gz YPNCZPOLZNYNMZ-IONNQARKSA-N 0 0 186.230 0.379 20 30 ACEDRN CC(C)(C#N)C(=O)NCc1ncc[nH]1 70651591 572722201 /nfs/dbraw/zinc/72/22/01/572722201.db2.gz XFTBQTHANSQVAK-UHFFFAOYSA-N 0 0 192.222 0.576 20 30 ACEDRN C#CC(=O)Nc1cnc(CC)nc1 306640562 572723636 /nfs/dbraw/zinc/72/36/36/572723636.db2.gz KJIHQCCMCZDCAJ-UHFFFAOYSA-N 0 0 175.191 0.611 20 30 ACEDRN C#CC(=O)N(C)C[C@H]1CCCOC1 306603353 572724195 /nfs/dbraw/zinc/72/41/95/572724195.db2.gz MJVIIHQNTWSFGR-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCO[N-]C(=O)[C@@H]1CCO[C@H]1C 306613238 572724427 /nfs/dbraw/zinc/72/44/27/572724427.db2.gz KJBUCRBOOWTJTN-JGVFFNPUSA-N 0 0 183.207 0.092 20 30 ACEDRN C#CCCN1CCN(C)C(=O)[C@H]1C 306694302 572724754 /nfs/dbraw/zinc/72/47/54/572724754.db2.gz STSZCPXHDQRUDK-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN C/C=C(\C)C(=O)NCCC#N 307885036 572725305 /nfs/dbraw/zinc/72/53/05/572725305.db2.gz UPVLFDFSMLQREL-XVNBXDOJSA-N 0 0 152.197 0.982 20 30 ACEDRN C/C=C\C(=O)N[C@@H](C#N)CC 307886603 572727117 /nfs/dbraw/zinc/72/71/17/572727117.db2.gz VVXZEZXEKUJQJC-YSCPKTQFSA-N 0 0 152.197 0.981 20 30 ACEDRN C#CC(=O)NOC/C=C/Cl 306660408 572727780 /nfs/dbraw/zinc/72/77/80/572727780.db2.gz MVZOLKGUWKAFSG-ONEGZZNKSA-N 0 0 159.572 0.420 20 30 ACEDRN C/C=C\C(=O)N[C@H](C#N)CC 307886601 572728408 /nfs/dbraw/zinc/72/84/08/572728408.db2.gz VVXZEZXEKUJQJC-GLCRXLCDSA-N 0 0 152.197 0.981 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCC=CO1 306656380 572728586 /nfs/dbraw/zinc/72/85/86/572728586.db2.gz ZOCVHTNURJDHJD-VIFPVBQESA-N 0 0 179.219 0.771 20 30 ACEDRN C#CCNc1ncnc2nn(C)cc12 306699224 572729340 /nfs/dbraw/zinc/72/93/40/572729340.db2.gz XURJYJLXRMCHRI-UHFFFAOYSA-N 0 0 187.206 0.408 20 30 ACEDRN C#CCNS(=O)(=O)CCC=C 307886050 572729345 /nfs/dbraw/zinc/72/93/45/572729345.db2.gz VFEWJQQYGLGGEV-UHFFFAOYSA-N 0 0 173.237 0.115 20 30 ACEDRN COC(CN(C)CCC#N)OC 85351251 572729797 /nfs/dbraw/zinc/72/97/97/572729797.db2.gz UZNRLWDOCZJGBJ-UHFFFAOYSA-N 0 0 172.228 0.451 20 30 ACEDRN C#CCCN1CCN(C)C(=O)[C@@H]1C 306694303 572730096 /nfs/dbraw/zinc/73/00/96/572730096.db2.gz STSZCPXHDQRUDK-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN CCC(CC)=NNS(C)(=O)=O 307628860 572730748 /nfs/dbraw/zinc/73/07/48/572730748.db2.gz KRSFHZGWRIYWAT-UHFFFAOYSA-N 0 0 178.257 0.712 20 30 ACEDRN Cc1n[nH]cc1C(=O)NCCC#N 70705712 572730752 /nfs/dbraw/zinc/73/07/52/572730752.db2.gz RJVXXJFGXKBHRL-UHFFFAOYSA-N 0 0 178.195 0.362 20 30 ACEDRN CS(=O)(=O)NN=Cc1ccco1 254405720 572731598 /nfs/dbraw/zinc/73/15/98/572731598.db2.gz IDWNNVAXMBTCJK-UHFFFAOYSA-N 0 0 188.208 0.163 20 30 ACEDRN COC(CN(C)[C@@H](C)CC#N)OC 85351530 572733733 /nfs/dbraw/zinc/73/37/33/572733733.db2.gz OMNHAALCPBTQQZ-QMMMGPOBSA-N 0 0 186.255 0.839 20 30 ACEDRN COC(CN(C)[C@H](C)CC#N)OC 85351531 572733853 /nfs/dbraw/zinc/73/38/53/572733853.db2.gz OMNHAALCPBTQQZ-MRVPVSSYSA-N 0 0 186.255 0.839 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cocn1 306655385 572734770 /nfs/dbraw/zinc/73/47/70/572734770.db2.gz XZGTZURCSUBLNC-ZETCQYMHSA-N 0 0 178.191 0.816 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1C(=O)OC 234552792 572734881 /nfs/dbraw/zinc/73/48/81/572734881.db2.gz PHPBQWSEHCNUHZ-MRVPVSSYSA-N 0 0 195.218 0.174 20 30 ACEDRN CCN(CCC#N)CC(OC)OC 85351332 572736178 /nfs/dbraw/zinc/73/61/78/572736178.db2.gz OMMHGNJPIRFRKA-UHFFFAOYSA-N 0 0 186.255 0.841 20 30 ACEDRN C=C(Cl)CN(C)[C@H]1CCNC1=O 306686226 572736766 /nfs/dbraw/zinc/73/67/66/572736766.db2.gz FYTPHZOOIACHFT-ZETCQYMHSA-N 0 0 188.658 0.559 20 30 ACEDRN C#CC(=O)N(C)C[C@@H]1CCCOC1 306603354 572738861 /nfs/dbraw/zinc/73/88/61/572738861.db2.gz MJVIIHQNTWSFGR-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCCSCCC(N)=O 306618829 572739490 /nfs/dbraw/zinc/73/94/90/572739490.db2.gz SQHKQLGOJAUBBL-UHFFFAOYSA-N 0 0 157.238 0.618 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@@H](C)C1 306688719 572739654 /nfs/dbraw/zinc/73/96/54/572739654.db2.gz JVENZVWBOFAMDV-MRVPVSSYSA-N 0 0 183.251 0.793 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1[nH]nnc1C 306648513 572740022 /nfs/dbraw/zinc/74/00/22/572740022.db2.gz CMTFYVTVKSQCNV-RXMQYKEDSA-N 0 0 180.211 0.417 20 30 ACEDRN C#CCCOC(=O)[C@@H](O)C=C 307895799 572740832 /nfs/dbraw/zinc/74/08/32/572740832.db2.gz IKKWVJOTYHBXGJ-ZETCQYMHSA-N 0 0 154.165 0.100 20 30 ACEDRN C#CCCOC(=O)[C@H](O)C=C 307895798 572740934 /nfs/dbraw/zinc/74/09/34/572740934.db2.gz IKKWVJOTYHBXGJ-SSDOTTSWSA-N 0 0 154.165 0.100 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cc[nH]n1 306708303 572742275 /nfs/dbraw/zinc/74/22/75/572742275.db2.gz KRUGAJPNEFFPJA-SSDOTTSWSA-N 0 0 177.207 0.090 20 30 ACEDRN CCON=Cc1cncn1C 307899772 572743055 /nfs/dbraw/zinc/74/30/55/572743055.db2.gz MAMQAWCNXMFAEJ-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ncc[nH]1 70820298 572743828 /nfs/dbraw/zinc/74/38/28/572743828.db2.gz DUEPEPJBIHDOEI-ZCFIWIBFSA-N 0 0 178.195 0.186 20 30 ACEDRN CCON=Cc1ccnn1C 307898470 572744146 /nfs/dbraw/zinc/74/41/46/572744146.db2.gz KSDJYXGAOAFVSQ-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN C=CCSCCNC(=S)NC 307898489 572744619 /nfs/dbraw/zinc/74/46/19/572744619.db2.gz KUDGULBPOUGECK-UHFFFAOYSA-N 0 0 190.337 1.000 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ncc[nH]1 70820297 572744631 /nfs/dbraw/zinc/74/46/31/572744631.db2.gz DUEPEPJBIHDOEI-LURJTMIESA-N 0 0 178.195 0.186 20 30 ACEDRN CC(C)C=NN1CC(=O)NC1=O 307898282 572744800 /nfs/dbraw/zinc/74/48/00/572744800.db2.gz UMQLVDBVZKBSFM-UHFFFAOYSA-N 0 0 169.184 0.180 20 30 ACEDRN N#CCCCC(=O)OCCO 307906503 572745674 /nfs/dbraw/zinc/74/56/74/572745674.db2.gz SECWLNZUNIIDEM-UHFFFAOYSA-N 0 0 157.169 0.216 20 30 ACEDRN C=CCCC(=O)NCCC#N 307903356 572746508 /nfs/dbraw/zinc/74/65/08/572746508.db2.gz PEXLTXFSURSCAM-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)C[C@H]1C 306701982 572748139 /nfs/dbraw/zinc/74/81/39/572748139.db2.gz ZQKCEUHKKRQJAG-JGVFFNPUSA-N 0 0 151.209 0.877 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1nccn1C 70855053 572748788 /nfs/dbraw/zinc/74/87/88/572748788.db2.gz DTLPUKARIQCYED-SSDOTTSWSA-N 0 0 192.222 0.196 20 30 ACEDRN CC(C)OCCCC(=O)NO 307905378 572749150 /nfs/dbraw/zinc/74/91/50/572749150.db2.gz RCKAMZHPYZPBCO-UHFFFAOYSA-N 0 0 161.201 0.697 20 30 ACEDRN N#CCN[C@@H](CCO)C1CC1 307904646 572749910 /nfs/dbraw/zinc/74/99/10/572749910.db2.gz QUYANNKDSZBOKF-QMMMGPOBSA-N 0 0 154.213 0.261 20 30 ACEDRN N#CCN[C@H](CCO)C1CC1 307904643 572750113 /nfs/dbraw/zinc/75/01/13/572750113.db2.gz QUYANNKDSZBOKF-MRVPVSSYSA-N 0 0 154.213 0.261 20 30 ACEDRN C=C[C@@H](COC)NC(=O)OC 307909262 572750740 /nfs/dbraw/zinc/75/07/40/572750740.db2.gz VDVHBYMPWKZFFG-LURJTMIESA-N 0 0 159.185 0.543 20 30 ACEDRN CC#CCNc1ccnc(C(=O)[O-])n1 306780589 572750756 /nfs/dbraw/zinc/75/07/56/572750756.db2.gz DCOKTIAWWADCMK-UHFFFAOYSA-N 0 0 191.190 0.610 20 30 ACEDRN C#CCNC(=S)N(C)[C@H]1CCOC1 306703979 572750926 /nfs/dbraw/zinc/75/09/26/572750926.db2.gz BAHWOEXLQCDJOM-QMMMGPOBSA-N 0 0 198.291 0.215 20 30 ACEDRN CC(CCO)=NNCC(C)C 307909247 572751730 /nfs/dbraw/zinc/75/17/30/572751730.db2.gz VBIIETXTECBSRB-UHFFFAOYSA-N 0 0 158.245 0.990 20 30 ACEDRN C#CC(=O)N1C[C@@H](CO)C[C@@H](C)C1 306782863 572752557 /nfs/dbraw/zinc/75/25/57/572752557.db2.gz QZKCOMHKSYAWTL-BDAKNGLRSA-N 0 0 181.235 0.097 20 30 ACEDRN N#CCn1ccsc1=O 70914460 572752690 /nfs/dbraw/zinc/75/26/90/572752690.db2.gz JACJTNOUJOIRGA-UHFFFAOYSA-N 0 0 140.167 0.433 20 30 ACEDRN C=C[C@H](COC)NC(=O)OC 307909263 572752920 /nfs/dbraw/zinc/75/29/20/572752920.db2.gz VDVHBYMPWKZFFG-ZCFIWIBFSA-N 0 0 159.185 0.543 20 30 ACEDRN N#CCCNC(=O)CC[C@@H]1CCCO1 85500963 572753761 /nfs/dbraw/zinc/75/37/61/572753761.db2.gz HALAABYEUCRRSM-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCNC(=O)CC[C@H]1CCCO1 85500962 572755528 /nfs/dbraw/zinc/75/55/28/572755528.db2.gz HALAABYEUCRRSM-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN C#CCNC(=S)N(C)[C@@H]1CCOC1 306703977 572755866 /nfs/dbraw/zinc/75/58/66/572755866.db2.gz BAHWOEXLQCDJOM-MRVPVSSYSA-N 0 0 198.291 0.215 20 30 ACEDRN C#CC(=O)N1C[C@H](C)C[C@H]1C 306701980 572756450 /nfs/dbraw/zinc/75/64/50/572756450.db2.gz ZQKCEUHKKRQJAG-HTQZYQBOSA-N 0 0 151.209 0.877 20 30 ACEDRN C#CC(=O)N1C[C@H](C)C[C@@H]1C 306701983 572756776 /nfs/dbraw/zinc/75/67/76/572756776.db2.gz ZQKCEUHKKRQJAG-SFYZADRCSA-N 0 0 151.209 0.877 20 30 ACEDRN C#CCNC(=O)NCc1nccs1 306753892 572757873 /nfs/dbraw/zinc/75/78/73/572757873.db2.gz JWCGGNIQUIZBQI-UHFFFAOYSA-N 0 0 195.247 0.576 20 30 ACEDRN C=CCCOC(=O)CNC(C)=O 308113478 572757681 /nfs/dbraw/zinc/75/76/81/572757681.db2.gz LIMCTZFKUDFFQS-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN COC(=O)C#Cc1ccns1 307651053 572758057 /nfs/dbraw/zinc/75/80/57/572758057.db2.gz RGVBLZOUDZKUAH-UHFFFAOYSA-N 0 0 167.189 0.668 20 30 ACEDRN COCCOCC(C)=NOC 307921698 572758346 /nfs/dbraw/zinc/75/83/46/572758346.db2.gz LTLNIJATAPGDQL-UHFFFAOYSA-N 0 0 161.201 0.672 20 30 ACEDRN C=C(CO)C(=O)N(C)CCC 307911968 572758967 /nfs/dbraw/zinc/75/89/67/572758967.db2.gz XEUBJEBTOKOZGO-UHFFFAOYSA-N 0 0 157.213 0.403 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccnc(C)n1 306741590 572758989 /nfs/dbraw/zinc/75/89/89/572758989.db2.gz DTRZLSXRROCVCV-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN C#CCOC(=O)c1cc(C)ncn1 306769679 572759117 /nfs/dbraw/zinc/75/91/17/572759117.db2.gz QKKXZZLKLSVTEH-UHFFFAOYSA-N 0 0 176.175 0.575 20 30 ACEDRN C#CCNC(=O)NCc1ccco1 306704990 572759701 /nfs/dbraw/zinc/75/97/01/572759701.db2.gz HVIYRBANZQTTTC-UHFFFAOYSA-N 0 0 178.191 0.712 20 30 ACEDRN C#CCNC(=O)N[C@H](C)CC=C 308110942 572759704 /nfs/dbraw/zinc/75/97/04/572759704.db2.gz KBHPGVOALAGVAF-MRVPVSSYSA-N 0 0 166.224 0.883 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)CC=C 308110947 572759894 /nfs/dbraw/zinc/75/98/94/572759894.db2.gz KBHPGVOALAGVAF-QMMMGPOBSA-N 0 0 166.224 0.883 20 30 ACEDRN C#CCNC(=S)NCc1ccoc1 306707758 572760542 /nfs/dbraw/zinc/76/05/42/572760542.db2.gz KHJVDBJFBNTANU-UHFFFAOYSA-N 0 0 194.259 0.877 20 30 ACEDRN C#CCCC[N@@H+]1C[C@@H](CO)O[C@H](C)C1 299908395 572762725 /nfs/dbraw/zinc/76/27/25/572762725.db2.gz JMSSSNJQZOVHER-MNOVXSKESA-N 0 0 197.278 0.481 20 30 ACEDRN C=CCOCCCC(=O)NO 307913494 572761795 /nfs/dbraw/zinc/76/17/95/572761795.db2.gz ZGMFFMSRSCULJH-UHFFFAOYSA-N 0 0 159.185 0.475 20 30 ACEDRN C=C(C)CNC(=O)C=NOC 307913487 572762099 /nfs/dbraw/zinc/76/20/99/572762099.db2.gz ZFEKJZKRQMZMCA-UHFFFAOYSA-N 0 0 156.185 0.311 20 30 ACEDRN C=C[C@H](C)NC(=O)C=NOC 307913532 572762159 /nfs/dbraw/zinc/76/21/59/572762159.db2.gz ZKKZMXKNTJTLNL-LURJTMIESA-N 0 0 156.185 0.309 20 30 ACEDRN C#CCOCCC(=O)N(C)C 307913565 572762702 /nfs/dbraw/zinc/76/27/02/572762702.db2.gz ZNVLMGFERBHGFC-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN C#CCN(C)C(=O)c1noc(C)n1 307736490 572762939 /nfs/dbraw/zinc/76/29/39/572762939.db2.gz RZVPCQJGRUEMEZ-UHFFFAOYSA-N 0 0 179.179 0.083 20 30 ACEDRN C#CC(=O)NCCSCC=C 307913709 572762965 /nfs/dbraw/zinc/76/29/65/572762965.db2.gz ZTTYITBOLTWSRY-UHFFFAOYSA-N 0 0 169.249 0.655 20 30 ACEDRN C=C[C@@H](C)NC(=O)C=NOC 307913533 572763141 /nfs/dbraw/zinc/76/31/41/572763141.db2.gz ZKKZMXKNTJTLNL-ZCFIWIBFSA-N 0 0 156.185 0.309 20 30 ACEDRN C#CCCC[N@H+]1C[C@H](C)O[C@H](CO)C1 299908396 572763461 /nfs/dbraw/zinc/76/34/61/572763461.db2.gz JMSSSNJQZOVHER-QWRGUYRKSA-N 0 0 197.278 0.481 20 30 ACEDRN C#CCOC(=O)CCOCC 307913754 572763523 /nfs/dbraw/zinc/76/35/23/572763523.db2.gz ZXLXHTPPVUSTPV-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN CON(C)CCO[C@@H](C)C#N 307912415 572763620 /nfs/dbraw/zinc/76/36/20/572763620.db2.gz XUVPFQXIMLFRFE-ZETCQYMHSA-N 0 0 158.201 0.408 20 30 ACEDRN C=CCN(C)C(=O)NOCC 307912871 572764052 /nfs/dbraw/zinc/76/40/52/572764052.db2.gz YOMUTVURINTQOT-UHFFFAOYSA-N 0 0 158.201 0.765 20 30 ACEDRN C=C(CO)C(=O)NCC1CC1 307759328 572766674 /nfs/dbraw/zinc/76/66/74/572766674.db2.gz RGHCGZCKSSTFBB-UHFFFAOYSA-N 0 0 155.197 0.061 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cc[nH]n1 306708304 572765826 /nfs/dbraw/zinc/76/58/26/572765826.db2.gz KRUGAJPNEFFPJA-ZETCQYMHSA-N 0 0 177.207 0.090 20 30 ACEDRN C#CCCNC(=O)[C@@H](O)C(C)C 308122387 572766186 /nfs/dbraw/zinc/76/61/86/572766186.db2.gz RIFNMQRECWHQKF-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCN(C(=O)C#CC)C1CC1 307756846 572767251 /nfs/dbraw/zinc/76/72/51/572767251.db2.gz JCFUYEINJVUBEB-UHFFFAOYSA-N 0 0 161.204 0.634 20 30 ACEDRN C#CCC(C)(C)C(=O)NOC 307730785 572770209 /nfs/dbraw/zinc/77/02/09/572770209.db2.gz ITKPOKJUKBMPHK-UHFFFAOYSA-N 0 0 155.197 0.714 20 30 ACEDRN C=CCOC(=O)COC(F)F 307923663 572771658 /nfs/dbraw/zinc/77/16/58/572771658.db2.gz NZGJQTKCYDMFNA-UHFFFAOYSA-N 0 0 166.123 0.955 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)OC 307704595 572770507 /nfs/dbraw/zinc/77/05/07/572770507.db2.gz SWMYMWIIYICKPI-SSDOTTSWSA-N 0 0 155.197 0.113 20 30 ACEDRN C#CCNc1ncnc2c1ncn2C 307722628 572770727 /nfs/dbraw/zinc/77/07/27/572770727.db2.gz SPWIYTBYAXICKL-UHFFFAOYSA-N 0 0 187.206 0.408 20 30 ACEDRN C#C[C@H](C)N(C)S(=O)(=O)CC 307720087 572771447 /nfs/dbraw/zinc/77/14/47/572771447.db2.gz OBUXGGGHCTZKLW-ZETCQYMHSA-N 0 0 175.253 0.290 20 30 ACEDRN CC#CCOC(=O)[C@@H](C)OC 307734755 572771799 /nfs/dbraw/zinc/77/17/99/572771799.db2.gz VYWSIWYGEVFVNF-SSDOTTSWSA-N 0 0 156.181 0.588 20 30 ACEDRN C=CCNC(=S)NCCSC 307924990 572772476 /nfs/dbraw/zinc/77/24/76/572772476.db2.gz PHUSDEMQUCJEEP-UHFFFAOYSA-N 0 0 190.337 1.000 20 30 ACEDRN COCCON=C(C)COC 307925455 572772507 /nfs/dbraw/zinc/77/25/07/572772507.db2.gz PUEGOJRBCIRTDZ-UHFFFAOYSA-N 0 0 161.201 0.672 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1CSC 307759526 572772764 /nfs/dbraw/zinc/77/27/64/572772764.db2.gz SBMDPWJRKOBEDV-QMMMGPOBSA-N 0 0 183.276 0.974 20 30 ACEDRN COCCC(=O)O[C@H](C)C#N 307924673 572773113 /nfs/dbraw/zinc/77/31/13/572773113.db2.gz OWOXHCVEMTVKFR-ZCFIWIBFSA-N 0 0 157.169 0.478 20 30 ACEDRN COCCC(=O)O[C@@H](C)C#N 307924672 572773245 /nfs/dbraw/zinc/77/32/45/572773245.db2.gz OWOXHCVEMTVKFR-LURJTMIESA-N 0 0 157.169 0.478 20 30 ACEDRN C=CCC[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 85618110 572773955 /nfs/dbraw/zinc/77/39/55/572773955.db2.gz PXHUZDUFUFETSC-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCC[C@@H](O)CN(C)OC 307926788 572774489 /nfs/dbraw/zinc/77/44/89/572774489.db2.gz RNVLFSDXCPIOAO-MRVPVSSYSA-N 0 0 159.229 0.807 20 30 ACEDRN C=C[C@@H](O)C(=O)OC/C=C/C 307927177 572774938 /nfs/dbraw/zinc/77/49/38/572774938.db2.gz SCLJAYDEYILUBY-OHCKJTPYSA-N 0 0 156.181 0.653 20 30 ACEDRN C#CCNC(=O)CSCC(C)=O 308116922 572774940 /nfs/dbraw/zinc/77/49/40/572774940.db2.gz MZXPYBYJNKNOBE-UHFFFAOYSA-N 0 0 185.248 0.058 20 30 ACEDRN CON=CC(=O)N(C)C1CC1 307926263 572775481 /nfs/dbraw/zinc/77/54/81/572775481.db2.gz QTZZEUNAOGSZJW-UHFFFAOYSA-N 0 0 156.185 0.239 20 30 ACEDRN C=CCC[C@H](O)CN(C)OC 307926789 572775520 /nfs/dbraw/zinc/77/55/20/572775520.db2.gz RNVLFSDXCPIOAO-QMMMGPOBSA-N 0 0 159.229 0.807 20 30 ACEDRN C=CCC[N@@H+]1CCO[C@H](CC(=O)[O-])C1 85618107 572775844 /nfs/dbraw/zinc/77/58/44/572775844.db2.gz PXHUZDUFUFETSC-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=C(C)C[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 85618168 572776179 /nfs/dbraw/zinc/77/61/79/572776179.db2.gz FRBQBYXWVNQYEK-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C#CC(=O)N(C)CCCSC 307931885 572776222 /nfs/dbraw/zinc/77/62/22/572776222.db2.gz VSTKMCWHRPRMSY-UHFFFAOYSA-N 0 0 171.265 0.831 20 30 ACEDRN C#CCON=Cc1cnccn1 308118698 572776224 /nfs/dbraw/zinc/77/62/24/572776224.db2.gz NTOKXQUCYFQOOB-UHFFFAOYSA-N 0 0 161.164 0.460 20 30 ACEDRN C#CCOC(=O)/C=C\COC 307928726 572776241 /nfs/dbraw/zinc/77/62/41/572776241.db2.gz TZVXQUIRGQJZQU-PLNGDYQASA-N 0 0 154.165 0.365 20 30 ACEDRN C#CC(=O)N[C@@H](C)CCOC 307730329 572776528 /nfs/dbraw/zinc/77/65/28/572776528.db2.gz KHTYJKATGRZRHS-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C=C(CO)C(=O)N(C)C1CC1 307729055 572776620 /nfs/dbraw/zinc/77/66/20/572776620.db2.gz IIKXIHCCPOTIGW-UHFFFAOYSA-N 0 0 155.197 0.156 20 30 ACEDRN C=C[C@@H](O)C(=O)OC/C=C\C 307927179 572776624 /nfs/dbraw/zinc/77/66/24/572776624.db2.gz SCLJAYDEYILUBY-YSCPKTQFSA-N 0 0 156.181 0.653 20 30 ACEDRN C#CCOC(=O)CCCOC 307928272 572776639 /nfs/dbraw/zinc/77/66/39/572776639.db2.gz SZDOVQUDKVXSBK-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN C=C[C@H](O)C(=O)OC/C=C\C 307927171 572776839 /nfs/dbraw/zinc/77/68/39/572776839.db2.gz SCLJAYDEYILUBY-GLCRXLCDSA-N 0 0 156.181 0.653 20 30 ACEDRN C#CC(=O)N1CCN(CC)[C@@H](C)C1 307747274 572777270 /nfs/dbraw/zinc/77/72/70/572777270.db2.gz YDNKGBCIEIYXRJ-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN CC#CC(=O)NCCc1ccon1 307724543 572778328 /nfs/dbraw/zinc/77/83/28/572778328.db2.gz YOTIRKGINQDMOO-UHFFFAOYSA-N 0 0 178.191 0.357 20 30 ACEDRN C#CC[N@@H+](C)[C@H](C)CCOC 307929642 572778454 /nfs/dbraw/zinc/77/84/54/572778454.db2.gz UOCXYRYUISBFKH-SECBINFHSA-N 0 0 155.241 0.976 20 30 ACEDRN C#CCN(C)C(=O)c1cnsn1 306756859 572779231 /nfs/dbraw/zinc/77/92/31/572779231.db2.gz MRQUDERNCJWJOI-UHFFFAOYSA-N 0 0 181.220 0.243 20 30 ACEDRN C=C[C@H](C)ONC(=O)NCC 307703636 572780310 /nfs/dbraw/zinc/78/03/10/572780310.db2.gz RWGVADYHZQAIFB-LURJTMIESA-N 0 0 158.201 0.812 20 30 ACEDRN C#CCNC(=O)NC(C)(C)CF 307744942 572780697 /nfs/dbraw/zinc/78/06/97/572780697.db2.gz QBHCRYLKIWXXLD-UHFFFAOYSA-N 0 0 172.203 0.667 20 30 ACEDRN N#CCCCC[S@@](=O)CCO 307932517 572781604 /nfs/dbraw/zinc/78/16/04/572781604.db2.gz WCRXYHWVJQQILM-LLVKDONJSA-N 0 0 175.253 0.421 20 30 ACEDRN N#CCCCC[S@](=O)CCO 307932518 572782813 /nfs/dbraw/zinc/78/28/13/572782813.db2.gz WCRXYHWVJQQILM-NSHDSACASA-N 0 0 175.253 0.421 20 30 ACEDRN C#CC(=O)N(C)Cc1ccccn1 307750455 572783215 /nfs/dbraw/zinc/78/32/15/572783215.db2.gz KBVOQYJEXUFZPU-UHFFFAOYSA-N 0 0 174.203 0.673 20 30 ACEDRN CSCCC=NOCC(N)=O 307930802 572783483 /nfs/dbraw/zinc/78/34/83/572783483.db2.gz VAQJRYQCVNTRQN-UHFFFAOYSA-N 0 0 176.241 0.227 20 30 ACEDRN C#C[C@](C)(CC)NS(C)(=O)=O 306856588 572783866 /nfs/dbraw/zinc/78/38/66/572783866.db2.gz XFBDAEAMHDGKRL-SSDOTTSWSA-N 0 0 175.253 0.338 20 30 ACEDRN C#CCNC(=O)C[C@H](C)SC 307761474 572784009 /nfs/dbraw/zinc/78/40/09/572784009.db2.gz ZQFUVJFCZKZHTN-ZETCQYMHSA-N 0 0 171.265 0.877 20 30 ACEDRN CN(CCC#N)CCC1OCCCO1 85705481 572784094 /nfs/dbraw/zinc/78/40/94/572784094.db2.gz QBMJZOOKONSJLJ-UHFFFAOYSA-N 0 0 198.266 0.985 20 30 ACEDRN CCOC(=O)CN(CC#N)C(C)C 49572844 572784718 /nfs/dbraw/zinc/78/47/18/572784718.db2.gz UNDWOZITEZQWHR-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN O=C(NO)c1cc2occc2[nH]1 141618998 572784928 /nfs/dbraw/zinc/78/49/28/572784928.db2.gz HYUFBGJKYPEGPB-UHFFFAOYSA-N 0 0 166.136 0.880 20 30 ACEDRN C#CCN1CCOCC12CCC2 306880706 572785502 /nfs/dbraw/zinc/78/55/02/572785502.db2.gz KWCDXQRQQYVXFC-UHFFFAOYSA-N 0 0 165.236 0.875 20 30 ACEDRN N#CC1(C(=O)NCCCCO)CCC1 236491258 572786774 /nfs/dbraw/zinc/78/67/74/572786774.db2.gz FZYIXCISOVLDOM-UHFFFAOYSA-N 0 0 196.250 0.569 20 30 ACEDRN C#CCCCN1C(=O)[C@H](C)NC1=S 307717765 572786814 /nfs/dbraw/zinc/78/68/14/572786814.db2.gz KDHHFXFGUNIIQK-ZETCQYMHSA-N 0 0 196.275 0.505 20 30 ACEDRN C#CCNC(=O)C[C@@H](C)OC 307734531 572787511 /nfs/dbraw/zinc/78/75/11/572787511.db2.gz VMKYNBSGJGESKQ-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CCNC(=S)NCC1(C)COC1 307707013 572787730 /nfs/dbraw/zinc/78/77/30/572787730.db2.gz YIWRQPCRPRGDRL-UHFFFAOYSA-N 0 0 198.291 0.120 20 30 ACEDRN C#CCN(C)C(=O)/C=C/SC 307758810 572788434 /nfs/dbraw/zinc/78/84/34/572788434.db2.gz PVMVAONOIKQTDW-FNORWQNLSA-N 0 0 169.249 0.955 20 30 ACEDRN C#CCNC(=O)/C=C\SC 307768732 572789077 /nfs/dbraw/zinc/78/90/77/572789077.db2.gz AGSQULBDGNTFEI-XQRVVYSFSA-N 0 0 155.222 0.613 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)c1ccn[nH]1 306804202 572789166 /nfs/dbraw/zinc/78/91/66/572789166.db2.gz XIDTZQFZXPLQDL-JTQLQIEISA-N 0 0 191.234 0.941 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H]2C[C@H]2C1 306839109 572789561 /nfs/dbraw/zinc/78/95/61/572789561.db2.gz YBYSPEXSMZYYEV-GJMOJQLCSA-N 0 0 167.208 0.577 20 30 ACEDRN C#CCCCCC(=O)NOCCOC 222941273 572789936 /nfs/dbraw/zinc/78/99/36/572789936.db2.gz SPHOCFUFECKJTA-UHFFFAOYSA-N 0 0 199.250 0.874 20 30 ACEDRN CC#CCOC(=O)[C@H](C)OC 307734756 572790150 /nfs/dbraw/zinc/79/01/50/572790150.db2.gz VYWSIWYGEVFVNF-ZETCQYMHSA-N 0 0 156.181 0.588 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cnns1 306800500 572790158 /nfs/dbraw/zinc/79/01/58/572790158.db2.gz ORCLEQKQFHSXHJ-ZCFIWIBFSA-N 0 0 195.247 0.632 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)SC 307933057 572790261 /nfs/dbraw/zinc/79/02/61/572790261.db2.gz JJULMYPOYCHBGM-ZETCQYMHSA-N 0 0 186.280 0.670 20 30 ACEDRN C#CCN1CCO[C@@H](C(C)C)C1 307747200 572790530 /nfs/dbraw/zinc/79/05/30/572790530.db2.gz XVNRBCSRXZCKNR-SNVBAGLBSA-N 0 0 167.252 0.976 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)SC 307933055 572790625 /nfs/dbraw/zinc/79/06/25/572790625.db2.gz JJULMYPOYCHBGM-SSDOTTSWSA-N 0 0 186.280 0.670 20 30 ACEDRN C#CC(=O)NCCCSC 306800328 572790835 /nfs/dbraw/zinc/79/08/35/572790835.db2.gz OLDBIRRIJCETCY-UHFFFAOYSA-N 0 0 157.238 0.489 20 30 ACEDRN C=C(Cl)CNC(=O)[C@@H](O)C(C)C 308128064 572791527 /nfs/dbraw/zinc/79/15/27/572791527.db2.gz WEXIWPWKRJZFKG-ZETCQYMHSA-N 0 0 191.658 0.872 20 30 ACEDRN CC#CC(=O)N[C@H](C)CC(C)=O 307758729 572791861 /nfs/dbraw/zinc/79/18/61/572791861.db2.gz PLZGEPARPLVPHM-SSDOTTSWSA-N 0 0 167.208 0.494 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H](O)CC1 307715957 572792350 /nfs/dbraw/zinc/79/23/50/572792350.db2.gz GUUJEOGRGOFMHW-SECBINFHSA-N 0 0 181.235 0.383 20 30 ACEDRN CC#CC(=O)NCC1(OC)CCC1 307709109 572792638 /nfs/dbraw/zinc/79/26/38/572792638.db2.gz LEEDKVGTJDDKQN-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C#CC(=O)NC[C@H]1CCC[C@H]1OC 307754307 572792731 /nfs/dbraw/zinc/79/27/31/572792731.db2.gz YVHRWHUUJUHYHR-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCOC(=O)CCOC 307934380 572793090 /nfs/dbraw/zinc/79/30/90/572793090.db2.gz XEFBWQWTCSPGRL-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN C#CCNC(=S)NCCSC 307704882 572793609 /nfs/dbraw/zinc/79/36/09/572793609.db2.gz ULEZGFJJKCLPQL-UHFFFAOYSA-N 0 0 188.321 0.447 20 30 ACEDRN C#CCN1CC[S@@](=O)C[C@@H](C)C1 307750995 572793682 /nfs/dbraw/zinc/79/36/82/572793682.db2.gz MBLHVCFIVDVKNX-JOYOIKCWSA-N 0 0 185.292 0.320 20 30 ACEDRN C#CCNC(=O)c1ncoc1CC 306804534 572793696 /nfs/dbraw/zinc/79/36/96/572793696.db2.gz YAYPVMKYBZKRSR-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C=C(C)CN(C)[C@H]1CCOC1=O 307760472 572793703 /nfs/dbraw/zinc/79/37/03/572793703.db2.gz VVCQQBYUXBNZBZ-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN C=CCNC(=O)/C=C/COC 307934443 572794621 /nfs/dbraw/zinc/79/46/21/572794621.db2.gz XIKPKGXNDZXPMA-SNAWJCMRSA-N 0 0 155.197 0.491 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H](CO)CC1 307707101 572795713 /nfs/dbraw/zinc/79/57/13/572795713.db2.gz GSYNSBZXHWVPQY-SNVBAGLBSA-N 0 0 195.262 0.631 20 30 ACEDRN C#CC(=O)N1CCc2ncsc2C1 307703039 572795997 /nfs/dbraw/zinc/79/59/97/572795997.db2.gz VARZTBUXVQTFPC-UHFFFAOYSA-N 0 0 192.243 0.661 20 30 ACEDRN CC#CC(=O)N1CCC[C@H](O)CC1 307715958 572795895 /nfs/dbraw/zinc/79/58/95/572795895.db2.gz GUUJEOGRGOFMHW-VIFPVBQESA-N 0 0 181.235 0.383 20 30 ACEDRN C#CCN(CC#N)CCCF 307936806 572796394 /nfs/dbraw/zinc/79/63/94/572796394.db2.gz YRYHWPKRZMIVFE-UHFFFAOYSA-N 0 0 154.188 0.805 20 30 ACEDRN C#CC(=O)N[C@@H](CO)C1CCCCC1 306853093 572796797 /nfs/dbraw/zinc/79/67/97/572796797.db2.gz SRCKPKBMTJXCRT-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OCC 307733268 572796894 /nfs/dbraw/zinc/79/68/94/572796894.db2.gz RMFMYUKAPCNEMC-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NC 307732223 572797014 /nfs/dbraw/zinc/79/70/14/572797014.db2.gz OYBYCAQLPNJFKV-LURJTMIESA-N 0 0 158.201 0.116 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](OC)C1 306868303 572797163 /nfs/dbraw/zinc/79/71/63/572797163.db2.gz QVBLBNWDQKXSAY-MRVPVSSYSA-N 0 0 182.223 0.050 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)C=C 307701430 572797323 /nfs/dbraw/zinc/79/73/23/572797323.db2.gz RSEQQPOKSOVZAS-YUMQZZPRSA-N 0 0 166.224 0.882 20 30 ACEDRN C#CCCCNC(=O)c1cnns1 231574239 572797624 /nfs/dbraw/zinc/79/76/24/572797624.db2.gz AOKAQOWTIDVQSI-UHFFFAOYSA-N 0 0 195.247 0.681 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C)n[nH]1 307707222 572798011 /nfs/dbraw/zinc/79/80/11/572798011.db2.gz YQJNXKXGVSOQFO-UHFFFAOYSA-N 0 0 177.207 0.423 20 30 ACEDRN C#CC(=O)N[C@H](C)CCSC 307701295 572798468 /nfs/dbraw/zinc/79/84/68/572798468.db2.gz NFIFMMAXPOCKIE-SSDOTTSWSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CCOC(=O)C1SCCS1 306881512 572798533 /nfs/dbraw/zinc/79/85/33/572798533.db2.gz LYTINGXBWNKQNR-UHFFFAOYSA-N 0 0 188.273 0.969 20 30 ACEDRN C#CCN(C)c1nnc(C)n1C 307711097 572798780 /nfs/dbraw/zinc/79/87/80/572798780.db2.gz RZJLTITXIQIUTM-UHFFFAOYSA-N 0 0 164.212 0.193 20 30 ACEDRN CC#CC(=O)N1CC(C)(OC)C1 307745209 572798852 /nfs/dbraw/zinc/79/88/52/572798852.db2.gz RCQRYOGENBIHSE-UHFFFAOYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCOC(=O)c1cncs1 307742511 572798919 /nfs/dbraw/zinc/79/89/19/572798919.db2.gz KNSFZHOEZNGAPO-UHFFFAOYSA-N 0 0 167.189 0.933 20 30 ACEDRN CC#CC(=O)NCCC(C)(C)O 307702958 572799791 /nfs/dbraw/zinc/79/97/91/572799791.db2.gz QEIYQBCQWPQXCR-UHFFFAOYSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC(=O)N1CC(F)(F)C1 307758271 572800021 /nfs/dbraw/zinc/80/00/21/572800021.db2.gz ODWTXDIXPAOOFK-UHFFFAOYSA-N 0 0 159.135 0.487 20 30 ACEDRN C#CC(=O)N[C@H](CO)C1CCCCC1 306853094 572800103 /nfs/dbraw/zinc/80/01/03/572800103.db2.gz SRCKPKBMTJXCRT-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC(=O)N(C)CCCOC 307937634 572800778 /nfs/dbraw/zinc/80/07/78/572800778.db2.gz ZIIXMCCGRQLDCH-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN C#CCCCNC(=O)c1cnccn1 231576797 572800921 /nfs/dbraw/zinc/80/09/21/572800921.db2.gz PLHFBYYTFDXIAJ-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN C#CC(=O)N(CC)CCOCC 307938716 572801000 /nfs/dbraw/zinc/80/10/00/572801000.db2.gz TXWRLGOLBSXLDC-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CCOC(=O)c1cnc(C)cn1 307740439 572801833 /nfs/dbraw/zinc/80/18/33/572801833.db2.gz HMDCZVALBXFMLD-UHFFFAOYSA-N 0 0 176.175 0.575 20 30 ACEDRN C#CCCCOC(=O)CNC(C)=O 308132359 572802522 /nfs/dbraw/zinc/80/25/22/572802522.db2.gz BSIJEYBYHODDPX-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CCCOC(=O)[C@H](CC)OC 307947331 572802937 /nfs/dbraw/zinc/80/29/37/572802937.db2.gz KUKKWPLVHIMGKT-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN c1cc(CN=Nc2nc[nH]n2)c[nH]1 393544849 572803640 /nfs/dbraw/zinc/80/36/40/572803640.db2.gz GKKWVGFIFQGPTD-UHFFFAOYSA-N 0 0 176.183 0.579 20 30 ACEDRN C#CCONC1CCS(=O)CC1 306802997 572803785 /nfs/dbraw/zinc/80/37/85/572803785.db2.gz VBCGURJSJNVXAO-UHFFFAOYSA-N 0 0 187.264 0.052 20 30 ACEDRN C#CCCOC(=O)[C@@H](CC)OC 307947330 572804174 /nfs/dbraw/zinc/80/41/74/572804174.db2.gz KUKKWPLVHIMGKT-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCCCNC(=O)COCC 231575857 572804322 /nfs/dbraw/zinc/80/43/22/572804322.db2.gz VKUQYSBRAVHVEN-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#CC(=O)Nc1c(C)noc1C 306800576 572805339 /nfs/dbraw/zinc/80/53/39/572805339.db2.gz OWFAGZVVZHSQLR-UHFFFAOYSA-N 0 0 164.164 0.863 20 30 ACEDRN C=C(C)CNC(=S)NC[C@H](C)O 307942092 572808239 /nfs/dbraw/zinc/80/82/39/572808239.db2.gz DAGOGXGHFBCNKB-ZETCQYMHSA-N 0 0 188.296 0.407 20 30 ACEDRN C[C@@H](O)COC(=O)CSCC#N 307943450 572808459 /nfs/dbraw/zinc/80/84/59/572808459.db2.gz FQSLXWOMBOQZOR-ZCFIWIBFSA-N 0 0 189.236 0.167 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ccco1 308138172 572808636 /nfs/dbraw/zinc/80/86/36/572808636.db2.gz AACPZNJVTOLTCL-SSDOTTSWSA-N 0 0 182.223 0.974 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ccco1 308138173 572809140 /nfs/dbraw/zinc/80/91/40/572809140.db2.gz AACPZNJVTOLTCL-ZETCQYMHSA-N 0 0 182.223 0.974 20 30 ACEDRN C#CCOCCOC(=O)CCC 307943439 572809187 /nfs/dbraw/zinc/80/91/87/572809187.db2.gz FQGMSJBQMKQZAJ-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C=C(Cl)CN(C)CC(=O)NCC 307942662 572809250 /nfs/dbraw/zinc/80/92/50/572809250.db2.gz DKPLUDVGEPTEMF-UHFFFAOYSA-N 0 0 190.674 0.807 20 30 ACEDRN C=C(C)CNC(=S)NC[C@@H](C)O 307942091 572810041 /nfs/dbraw/zinc/81/00/41/572810041.db2.gz DAGOGXGHFBCNKB-SSDOTTSWSA-N 0 0 188.296 0.407 20 30 ACEDRN C[C@H](O)COC(=O)CSCC#N 307943449 572810429 /nfs/dbraw/zinc/81/04/29/572810429.db2.gz FQSLXWOMBOQZOR-LURJTMIESA-N 0 0 189.236 0.167 20 30 ACEDRN C[C@@H](CC#N)NCc1cn(C)nn1 308133547 572812912 /nfs/dbraw/zinc/81/29/12/572812912.db2.gz CRCHQJQMHLARQY-ZETCQYMHSA-N 0 0 179.227 0.207 20 30 ACEDRN C[C@H](CC#N)NCc1cn(C)nn1 308133546 572812935 /nfs/dbraw/zinc/81/29/35/572812935.db2.gz CRCHQJQMHLARQY-SSDOTTSWSA-N 0 0 179.227 0.207 20 30 ACEDRN CC(C)CC(N)=NO[C@H](C)C(N)=O 308133750 572813473 /nfs/dbraw/zinc/81/34/73/572813473.db2.gz CWRBZIGATFQANS-ZCFIWIBFSA-N 0 0 187.243 0.195 20 30 ACEDRN C#CCOC(=O)CCOC(C)C 308134649 572814813 /nfs/dbraw/zinc/81/48/13/572814813.db2.gz ZJSMBEDDRXRUIP-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCCF 307946369 572815138 /nfs/dbraw/zinc/81/51/38/572815138.db2.gz JQPKVUULIZKKFM-ZETCQYMHSA-N 0 0 172.203 0.667 20 30 ACEDRN C=CCCCC(=O)N[C@H](C)CO 307946791 572815166 /nfs/dbraw/zinc/81/51/66/572815166.db2.gz KDOYVCUJTUWFIK-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](CC)OC 307945940 572815202 /nfs/dbraw/zinc/81/52/02/572815202.db2.gz JBDUMYUJOLTMPB-HTQZYQBOSA-N 0 0 169.224 0.549 20 30 ACEDRN CCO/C=C\C(=O)NC1(C#N)CC1 393545676 572817109 /nfs/dbraw/zinc/81/71/09/572817109.db2.gz JBZYGKFWESOZIG-UTCJRWHESA-N 0 0 180.207 0.709 20 30 ACEDRN C#CCOC(=O)[C@](C)(CC)OC 307946124 572815768 /nfs/dbraw/zinc/81/57/68/572815768.db2.gz JGUPIVAUNAZFON-VIFPVBQESA-N 0 0 170.208 0.978 20 30 ACEDRN C=CCCCC(=O)N[C@@H](C)CO 307946792 572816700 /nfs/dbraw/zinc/81/67/00/572816700.db2.gz KDOYVCUJTUWFIK-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN CCC(C)(C)NC(=O)C=NOC 307945845 572816936 /nfs/dbraw/zinc/81/69/36/572816936.db2.gz IWMFHWFNHVBTBZ-UHFFFAOYSA-N 0 0 172.228 0.923 20 30 ACEDRN C#CCOC(=O)[C@@](C)(CC)OC 307946123 572817385 /nfs/dbraw/zinc/81/73/85/572817385.db2.gz JGUPIVAUNAZFON-SECBINFHSA-N 0 0 170.208 0.978 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CC)OC 307945942 572817448 /nfs/dbraw/zinc/81/74/48/572817448.db2.gz JBDUMYUJOLTMPB-JGVFFNPUSA-N 0 0 169.224 0.549 20 30 ACEDRN C=CCOC(=O)[C@@H]1COCCO1 308135409 572818408 /nfs/dbraw/zinc/81/84/08/572818408.db2.gz ZQKMSENHQQQQEX-ZETCQYMHSA-N 0 0 172.180 0.131 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](O)C(C)C 306965014 572818729 /nfs/dbraw/zinc/81/87/29/572818729.db2.gz NDMJJGJLCDAJCQ-YUMQZZPRSA-N 0 0 169.224 0.141 20 30 ACEDRN CC(C)(CF)NC(=O)NCCC#N 308135914 572818740 /nfs/dbraw/zinc/81/87/40/572818740.db2.gz FIJLCPYLNRINMH-UHFFFAOYSA-N 0 0 187.218 0.947 20 30 ACEDRN C=CCNN=C1CN(C)C[C@H]1C 307947685 572818970 /nfs/dbraw/zinc/81/89/70/572818970.db2.gz LLSBAGPMRWQJFI-MRVPVSSYSA-N 0 0 167.256 0.700 20 30 ACEDRN C=CCNN=C1CN(C)C[C@@H]1C 307947686 572819552 /nfs/dbraw/zinc/81/95/52/572819552.db2.gz LLSBAGPMRWQJFI-QMMMGPOBSA-N 0 0 167.256 0.700 20 30 ACEDRN C=CCOC(=O)[C@H]1COCCO1 308135408 572819755 /nfs/dbraw/zinc/81/97/55/572819755.db2.gz ZQKMSENHQQQQEX-SSDOTTSWSA-N 0 0 172.180 0.131 20 30 ACEDRN C#CCONC(=O)c1ccco1 306914400 572819977 /nfs/dbraw/zinc/81/99/77/572819977.db2.gz UZBRTVVVCPDPGX-UHFFFAOYSA-N 0 0 165.148 0.574 20 30 ACEDRN CC#CC(=O)NC[C@H](CC)OC 307947064 572820275 /nfs/dbraw/zinc/82/02/75/572820275.db2.gz KQNNLBVCVARHQS-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CC(=O)N(C)C[C@@H]1CCCCO1 306963888 572820389 /nfs/dbraw/zinc/82/03/89/572820389.db2.gz IHEOJTWAQFHNBP-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)c1nnc[nH]1 306851825 572820602 /nfs/dbraw/zinc/82/06/02/572820602.db2.gz RDWDWEHBWLVAKP-VIFPVBQESA-N 0 0 192.222 0.336 20 30 ACEDRN CC#CC(=O)NC[C@@H](CC)OC 307947063 572820614 /nfs/dbraw/zinc/82/06/14/572820614.db2.gz KQNNLBVCVARHQS-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](CC)CO 307948541 572821158 /nfs/dbraw/zinc/82/11/58/572821158.db2.gz AQRAIZUSBQCOES-HTQZYQBOSA-N 0 0 169.224 0.143 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](CC)CO 307948546 572821167 /nfs/dbraw/zinc/82/11/67/572821167.db2.gz AQRAIZUSBQCOES-SFYZADRCSA-N 0 0 169.224 0.143 20 30 ACEDRN C=CCOCC(=O)O[C@H](C)C#N 307947981 572821297 /nfs/dbraw/zinc/82/12/97/572821297.db2.gz LSNOTIZMBRYQCA-SSDOTTSWSA-N 0 0 169.180 0.644 20 30 ACEDRN C#C[C@@](C)(CC)NS(C)(=O)=O 306856589 572821863 /nfs/dbraw/zinc/82/18/63/572821863.db2.gz XFBDAEAMHDGKRL-ZETCQYMHSA-N 0 0 175.253 0.338 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CC)CO 307948544 572822132 /nfs/dbraw/zinc/82/21/32/572822132.db2.gz AQRAIZUSBQCOES-JGVFFNPUSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCN(C)CC(=O)OC(C)C 307948500 572822894 /nfs/dbraw/zinc/82/28/94/572822894.db2.gz LXMDETCCMRMPFM-UHFFFAOYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)c1ccn[nH]1 306804203 572823055 /nfs/dbraw/zinc/82/30/55/572823055.db2.gz XIDTZQFZXPLQDL-SNVBAGLBSA-N 0 0 191.234 0.941 20 30 ACEDRN C=C(CO)C(=O)N1CCSCC1 306928534 572823157 /nfs/dbraw/zinc/82/31/57/572823157.db2.gz YNGQCDCCECHGHX-UHFFFAOYSA-N 0 0 187.264 0.110 20 30 ACEDRN C=CCOCC(=O)O[C@@H](C)C#N 307947982 572823720 /nfs/dbraw/zinc/82/37/20/572823720.db2.gz LSNOTIZMBRYQCA-ZETCQYMHSA-N 0 0 169.180 0.644 20 30 ACEDRN CC#CC(=O)N(C)CC(F)F 306969944 572824351 /nfs/dbraw/zinc/82/43/51/572824351.db2.gz SUUKZGMZVSOINM-UHFFFAOYSA-N 0 0 161.151 0.733 20 30 ACEDRN C#CCCn1cnc([N+](=O)[O-])n1 306978291 572826921 /nfs/dbraw/zinc/82/69/21/572826921.db2.gz AZYXWEPTHUNDMT-UHFFFAOYSA-N 0 0 166.140 0.210 20 30 ACEDRN CC#CC(=O)N1CCOC[C@H](C)C1 306973589 572827510 /nfs/dbraw/zinc/82/75/10/572827510.db2.gz XIJYMBZZTCJEBS-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CC(=O)N[C@@H](C)CC(C)(C)O 306956813 572828643 /nfs/dbraw/zinc/82/86/43/572828643.db2.gz SCEAQALJUZBHKW-ZETCQYMHSA-N 0 0 169.224 0.285 20 30 ACEDRN C[C@H]1C[C@H]1C=NN1CCOCC1 307951136 572829144 /nfs/dbraw/zinc/82/91/44/572829144.db2.gz ODHMTIVBBFTGDQ-IUCAKERBSA-N 0 0 168.240 0.960 20 30 ACEDRN C#CC(=O)N1CCOC[C@@H]1CC 306975592 572829305 /nfs/dbraw/zinc/82/93/05/572829305.db2.gz ZLIHLQBLPJIFTO-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C=C(C)CN1CC(=O)N(C)C[C@H]1C 306995269 572829412 /nfs/dbraw/zinc/82/94/12/572829412.db2.gz PTSCWHULIMJOCJ-SECBINFHSA-N 0 0 182.267 0.725 20 30 ACEDRN C#CCCN1C(=O)[C@H]2CC[C@H]2C1=O 306906922 572829587 /nfs/dbraw/zinc/82/95/87/572829587.db2.gz MTTHAMDUHFEEQA-OCAPTIKFSA-N 0 0 177.203 0.405 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN1CCOCC1 307951137 572829647 /nfs/dbraw/zinc/82/96/47/572829647.db2.gz ODHMTIVBBFTGDQ-RKDXNWHRSA-N 0 0 168.240 0.960 20 30 ACEDRN C#CCNC(=O)CCCOC(C)C 308141789 572829811 /nfs/dbraw/zinc/82/98/11/572829811.db2.gz JCKYSTQSTBLUAK-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN1CCOCC1 307951135 572830247 /nfs/dbraw/zinc/83/02/47/572830247.db2.gz ODHMTIVBBFTGDQ-DTWKUNHWSA-N 0 0 168.240 0.960 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN1CCOCC1 307951132 572830343 /nfs/dbraw/zinc/83/03/43/572830343.db2.gz ODHMTIVBBFTGDQ-BDAKNGLRSA-N 0 0 168.240 0.960 20 30 ACEDRN CC(COC(C)C)=Nn1cnnc1 308142040 572830526 /nfs/dbraw/zinc/83/05/26/572830526.db2.gz JHFJXJOYOBILMK-UHFFFAOYSA-N 0 0 182.227 0.927 20 30 ACEDRN CC(=O)COC(=O)C1(C#N)CCC1 308141696 572830690 /nfs/dbraw/zinc/83/06/90/572830690.db2.gz IYNBHRVFOCIVFS-UHFFFAOYSA-N 0 0 181.191 0.812 20 30 ACEDRN CC#CC(=O)N1CCCCN1 306967572 572841231 /nfs/dbraw/zinc/84/12/31/572841231.db2.gz NDXVFDUCGKUDOQ-UHFFFAOYSA-N 0 0 152.197 0.137 20 30 ACEDRN C#CCONC(=O)c1ccoc1 306925007 572830861 /nfs/dbraw/zinc/83/08/61/572830861.db2.gz KYUNIZAICZMFIS-UHFFFAOYSA-N 0 0 165.148 0.574 20 30 ACEDRN C#CC[N@@H+](CC)[C@H](C)CO 306959466 572831302 /nfs/dbraw/zinc/83/13/02/572831302.db2.gz XQFKCBNGVSHUPY-MRVPVSSYSA-N 0 0 141.214 0.322 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](O)C(C)C 306965013 572831592 /nfs/dbraw/zinc/83/15/92/572831592.db2.gz NDMJJGJLCDAJCQ-SFYZADRCSA-N 0 0 169.224 0.141 20 30 ACEDRN C[C@H](CO)NN=Cc1ccc[nH]1 307952718 572831683 /nfs/dbraw/zinc/83/16/83/572831683.db2.gz PJDDRGZOZXAZMT-SSDOTTSWSA-N 0 0 167.212 0.319 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccc[nH]1 307952719 572831813 /nfs/dbraw/zinc/83/18/13/572831813.db2.gz PJDDRGZOZXAZMT-ZETCQYMHSA-N 0 0 167.212 0.319 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cnco1 306970621 572832015 /nfs/dbraw/zinc/83/20/15/572832015.db2.gz UEONBZXUGGVDAB-ZETCQYMHSA-N 0 0 178.191 0.768 20 30 ACEDRN C=CCON[C@@H](C)[C@H](C)O 306950266 572833282 /nfs/dbraw/zinc/83/32/82/572833282.db2.gz YHNGNGHIGNRHSC-BQBZGAKWSA-N 0 0 145.202 0.463 20 30 ACEDRN C=CCON[C@H](C)[C@H](C)O 306950269 572833507 /nfs/dbraw/zinc/83/35/07/572833507.db2.gz YHNGNGHIGNRHSC-RQJHMYQMSA-N 0 0 145.202 0.463 20 30 ACEDRN C#CCONC(=O)CCC 306988865 572833740 /nfs/dbraw/zinc/83/37/40/572833740.db2.gz ROAVFJUYIHOKDO-UHFFFAOYSA-N 0 0 141.170 0.468 20 30 ACEDRN C#CCN1CCO[C@@H](C)[C@@H]1C 306969230 572834101 /nfs/dbraw/zinc/83/41/01/572834101.db2.gz PEKMVXPBUCAWGC-IUCAKERBSA-N 0 0 153.225 0.729 20 30 ACEDRN C#CCC(C)(C)C(=O)OCC(N)=O 308142392 572834178 /nfs/dbraw/zinc/83/41/78/572834178.db2.gz JKGCIROAAXHFBZ-UHFFFAOYSA-N 0 0 183.207 0.064 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cnco1 306970616 572834189 /nfs/dbraw/zinc/83/41/89/572834189.db2.gz UEONBZXUGGVDAB-SSDOTTSWSA-N 0 0 178.191 0.768 20 30 ACEDRN C#CCN1CCO[C@@H](C)[C@H]1C 306969228 572834810 /nfs/dbraw/zinc/83/48/10/572834810.db2.gz PEKMVXPBUCAWGC-BDAKNGLRSA-N 0 0 153.225 0.729 20 30 ACEDRN CC(=NNC[C@@H](C)O)[C@@H]1CCOC1 393484379 572835004 /nfs/dbraw/zinc/83/50/04/572835004.db2.gz RXHUFNJOHRSAOG-VXNVDRBHSA-N 0 0 186.255 0.369 20 30 ACEDRN CC#CC(=O)N1CCOC[C@@H](C)C1 306973590 572835665 /nfs/dbraw/zinc/83/56/65/572835665.db2.gz XIJYMBZZTCJEBS-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN CC(=NNC[C@H](C)O)[C@H]1CCOC1 393484377 572835176 /nfs/dbraw/zinc/83/51/76/572835176.db2.gz RXHUFNJOHRSAOG-CBAPKCEASA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NNC[C@H](C)O)[C@@H]1CCOC1 393484378 572835244 /nfs/dbraw/zinc/83/52/44/572835244.db2.gz RXHUFNJOHRSAOG-IONNQARKSA-N 0 0 186.255 0.369 20 30 ACEDRN CO[C@H](C)CC(=O)O[C@@H](C)C#N 308143589 572835878 /nfs/dbraw/zinc/83/58/78/572835878.db2.gz IVNVIHJOKHYZIZ-RQJHMYQMSA-N 0 0 171.196 0.867 20 30 ACEDRN CC(=NNC[C@@H](C)O)[C@H]1CCOC1 393484375 572835981 /nfs/dbraw/zinc/83/59/81/572835981.db2.gz RXHUFNJOHRSAOG-APPZFPTMSA-N 0 0 186.255 0.369 20 30 ACEDRN C#CCN(C(=O)N(C)C)C1CC1 308143562 572835995 /nfs/dbraw/zinc/83/59/95/572835995.db2.gz ITNRXAXOIDWTLJ-UHFFFAOYSA-N 0 0 166.224 0.766 20 30 ACEDRN C#CCNC(=O)N[C@H](C)CCCO 308143615 572836094 /nfs/dbraw/zinc/83/60/94/572836094.db2.gz AEXDKDVPKGYWMD-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CC(C)(C)NC(=O)c1n[nH]cc1C 306933636 572836481 /nfs/dbraw/zinc/83/64/81/572836481.db2.gz DRGXTMDGILODIS-UHFFFAOYSA-N 0 0 191.234 0.860 20 30 ACEDRN C#C[C@H](CC)NC(=O)C=NOC 307956649 572836618 /nfs/dbraw/zinc/83/66/18/572836618.db2.gz RTASEHGPOPXJQA-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN C#CC(=O)NC[C@@H](C)C[C@H](C)O 307956259 572836679 /nfs/dbraw/zinc/83/66/79/572836679.db2.gz RMHVUTLVYIUPAI-YUMQZZPRSA-N 0 0 169.224 0.143 20 30 ACEDRN CC#CC(=O)NCC[C@H](C)OC 308143029 572836824 /nfs/dbraw/zinc/83/68/24/572836824.db2.gz IIVUPCAOTNHZRA-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CO[C@H](C)CC(=O)O[C@H](C)C#N 308143588 572836882 /nfs/dbraw/zinc/83/68/82/572836882.db2.gz IVNVIHJOKHYZIZ-RNFRBKRXSA-N 0 0 171.196 0.867 20 30 ACEDRN CCC(=O)NC1(C#N)CCOCC1 71499073 572836930 /nfs/dbraw/zinc/83/69/30/572836930.db2.gz WQFCTNIKIKZRJD-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCN1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] 299895761 572837012 /nfs/dbraw/zinc/83/70/12/572837012.db2.gz JJOKNKKGSRFXSG-DJLDLDEBSA-N 0 0 194.234 0.695 20 30 ACEDRN CC(C)(C#N)CC[S@@](=O)CCO 307956869 572837013 /nfs/dbraw/zinc/83/70/13/572837013.db2.gz GLZKTZAXYAVBMK-GFCCVEGCSA-N 0 0 189.280 0.667 20 30 ACEDRN CC(=NNS(C)(=O)=O)C1CCC1 307956867 572837222 /nfs/dbraw/zinc/83/72/22/572837222.db2.gz GLYDBZYPIREAIN-UHFFFAOYSA-N 0 0 190.268 0.712 20 30 ACEDRN CO[C@@H](C)CC(=O)O[C@H](C)C#N 308143587 572837246 /nfs/dbraw/zinc/83/72/46/572837246.db2.gz IVNVIHJOKHYZIZ-NKWVEPMBSA-N 0 0 171.196 0.867 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C=NOC 307956650 572837262 /nfs/dbraw/zinc/83/72/62/572837262.db2.gz RTASEHGPOPXJQA-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN CO[C@@H](C)CC(=O)O[C@@H](C)C#N 308143586 572837289 /nfs/dbraw/zinc/83/72/89/572837289.db2.gz IVNVIHJOKHYZIZ-BQBZGAKWSA-N 0 0 171.196 0.867 20 30 ACEDRN C=CCNC(=S)NCCCC#N 307955685 572837576 /nfs/dbraw/zinc/83/75/76/572837576.db2.gz FIQSDGFWPQSXQS-UHFFFAOYSA-N 0 0 183.280 0.940 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)CCCO 308143616 572837910 /nfs/dbraw/zinc/83/79/10/572837910.db2.gz AEXDKDVPKGYWMD-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CC(=O)NC[C@@H](C)C[C@@H](C)O 307956257 572837994 /nfs/dbraw/zinc/83/79/94/572837994.db2.gz RMHVUTLVYIUPAI-JGVFFNPUSA-N 0 0 169.224 0.143 20 30 ACEDRN CC#CC(=O)NCC[C@@H](C)OC 308143028 572838164 /nfs/dbraw/zinc/83/81/64/572838164.db2.gz IIVUPCAOTNHZRA-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN CC(C)(C#N)CC[S@](=O)CCO 307956871 572838525 /nfs/dbraw/zinc/83/85/25/572838525.db2.gz GLZKTZAXYAVBMK-LBPRGKRZSA-N 0 0 189.280 0.667 20 30 ACEDRN C#CCCS(=O)(=O)N(C)CC=C 308143052 572838611 /nfs/dbraw/zinc/83/86/11/572838611.db2.gz IKYGOSJKWUECPW-UHFFFAOYSA-N 0 0 187.264 0.457 20 30 ACEDRN N#CCN1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] 299895760 572838767 /nfs/dbraw/zinc/83/87/67/572838767.db2.gz JJOKNKKGSRFXSG-CIUDSAMLSA-N 0 0 194.234 0.695 20 30 ACEDRN C#CC[N@H+]1C[C@@H]2CCC[C@H]2[C@@H]1C(=O)[O-] 299895121 572838832 /nfs/dbraw/zinc/83/88/32/572838832.db2.gz FPQOPHIDANGCIB-IVZWLZJFSA-N 0 0 193.246 0.805 20 30 ACEDRN C#CC[N@H+]1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] 299895119 572838930 /nfs/dbraw/zinc/83/89/30/572838930.db2.gz FPQOPHIDANGCIB-AEJSXWLSSA-N 0 0 193.246 0.805 20 30 ACEDRN C#CC[N@H+]1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)[O-] 299895120 572839092 /nfs/dbraw/zinc/83/90/92/572839092.db2.gz FPQOPHIDANGCIB-GUBZILKMSA-N 0 0 193.246 0.805 20 30 ACEDRN C#C[C@@H](NC(=O)CO)C(C)(C)C 306963383 572839290 /nfs/dbraw/zinc/83/92/90/572839290.db2.gz LJTFMKSEZOTZCK-SSDOTTSWSA-N 0 0 169.224 0.143 20 30 ACEDRN N#CCN1C[C@@H]2CCC[C@H]2[C@H]1C(=O)[O-] 299895762 572839528 /nfs/dbraw/zinc/83/95/28/572839528.db2.gz JJOKNKKGSRFXSG-YIZRAAEISA-N 0 0 194.234 0.695 20 30 ACEDRN CCC(COC)=NN[C@H](C)CO 307958306 572840088 /nfs/dbraw/zinc/84/00/88/572840088.db2.gz SYAAOFOPOMIAAU-SSDOTTSWSA-N 0 0 174.244 0.369 20 30 ACEDRN C#CCONC(=O)C[C@H](C)OC 308148646 572840664 /nfs/dbraw/zinc/84/06/64/572840664.db2.gz LRHNLTMUIZBFBN-ZETCQYMHSA-N 0 0 171.196 0.092 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NOCC 308148570 572841192 /nfs/dbraw/zinc/84/11/92/572841192.db2.gz LKZMIYWPBJOWEU-ZETCQYMHSA-N 0 0 170.212 0.601 20 30 ACEDRN C#CCONC(=O)C[C@@H](C)OC 308148645 572841497 /nfs/dbraw/zinc/84/14/97/572841497.db2.gz LRHNLTMUIZBFBN-SSDOTTSWSA-N 0 0 171.196 0.092 20 30 ACEDRN CCC(COC)=NN[C@@H](C)CO 307958307 572841780 /nfs/dbraw/zinc/84/17/80/572841780.db2.gz SYAAOFOPOMIAAU-ZETCQYMHSA-N 0 0 174.244 0.369 20 30 ACEDRN CC(C)C(=O)NC1(C#N)CCOCC1 71507343 572841987 /nfs/dbraw/zinc/84/19/87/572841987.db2.gz KRYGUUOZYZHECR-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ncccn1 306968400 572842444 /nfs/dbraw/zinc/84/24/44/572842444.db2.gz QSAGJOKPZFBODW-ZETCQYMHSA-N 0 0 177.207 0.781 20 30 ACEDRN CC(=NOCC(N)=O)c1ccsc1 308151007 572842640 /nfs/dbraw/zinc/84/26/40/572842640.db2.gz OISMJUWTMNWLCN-UHFFFAOYSA-N 0 0 198.247 0.974 20 30 ACEDRN C=CCON[C@H](C)[C@@H](C)O 306950268 572842980 /nfs/dbraw/zinc/84/29/80/572842980.db2.gz YHNGNGHIGNRHSC-RNFRBKRXSA-N 0 0 145.202 0.463 20 30 ACEDRN CC(C)(C)CC=Nn1cn[nH]c1=O 308149507 572843048 /nfs/dbraw/zinc/84/30/48/572843048.db2.gz NPTWYZCMPVHSPC-UHFFFAOYSA-N 0 0 182.227 0.842 20 30 ACEDRN CC[C@H](OC)C(=O)O[C@@H](C)C#N 307954443 572843137 /nfs/dbraw/zinc/84/31/37/572843137.db2.gz QGKFAXYSTVSMRL-BQBZGAKWSA-N 0 0 171.196 0.867 20 30 ACEDRN CC[C@H](OC)C(=O)O[C@H](C)C#N 307954447 572843296 /nfs/dbraw/zinc/84/32/96/572843296.db2.gz QGKFAXYSTVSMRL-RQJHMYQMSA-N 0 0 171.196 0.867 20 30 ACEDRN C#CCONC(=O)NCC(C)C 307960606 572851675 /nfs/dbraw/zinc/85/16/75/572851675.db2.gz KRXYIZRBRAGSEK-UHFFFAOYSA-N 0 0 170.212 0.506 20 30 ACEDRN CC[C@@H](OC)C(=O)O[C@H](C)C#N 307954446 572843834 /nfs/dbraw/zinc/84/38/34/572843834.db2.gz QGKFAXYSTVSMRL-RNFRBKRXSA-N 0 0 171.196 0.867 20 30 ACEDRN C#CC(=O)NCCCCOC(C)C 308150373 572844547 /nfs/dbraw/zinc/84/45/47/572844547.db2.gz NXIGFRDKBGTOEB-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC[C@@H](OC)C(=O)O[C@@H](C)C#N 307954444 572844461 /nfs/dbraw/zinc/84/44/61/572844461.db2.gz QGKFAXYSTVSMRL-NKWVEPMBSA-N 0 0 171.196 0.867 20 30 ACEDRN C#CC(=O)N1CCOC[C@H]1CC 306975591 572845378 /nfs/dbraw/zinc/84/53/78/572845378.db2.gz ZLIHLQBLPJIFTO-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN CC(C)(C)CC(=O)NCC(=O)NO 308151331 572845849 /nfs/dbraw/zinc/84/58/49/572845849.db2.gz OMSVQDPKLFFIKH-UHFFFAOYSA-N 0 0 188.227 0.044 20 30 ACEDRN C#CCOCCC(=O)NC(C)C 307959172 572846071 /nfs/dbraw/zinc/84/60/71/572846071.db2.gz UQUVZMJUMVUQKY-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C(C)=C/C 307958861 572846340 /nfs/dbraw/zinc/84/63/40/572846340.db2.gz UIPIIURWNRGZAA-RXLGXGPVSA-N 0 0 169.224 0.616 20 30 ACEDRN C#CC(=O)N[C@H](C)CC(C)(C)O 306956812 572846580 /nfs/dbraw/zinc/84/65/80/572846580.db2.gz SCEAQALJUZBHKW-SSDOTTSWSA-N 0 0 169.224 0.285 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C(C)=C\C 307958860 572846609 /nfs/dbraw/zinc/84/66/09/572846609.db2.gz UIPIIURWNRGZAA-RBMBQVQZSA-N 0 0 169.224 0.616 20 30 ACEDRN C#CCNC(=O)c1cc[nH]c1CC 306997393 572846773 /nfs/dbraw/zinc/84/67/73/572846773.db2.gz WATNFHRLZBZZTR-UHFFFAOYSA-N 0 0 176.219 0.940 20 30 ACEDRN CC(C)CCON=C(N)CCO 307963539 572846813 /nfs/dbraw/zinc/84/68/13/572846813.db2.gz OSRBQLWHOGWJLW-UHFFFAOYSA-N 0 0 174.244 0.704 20 30 ACEDRN CC(C)N(C)C(=O)NCCC#N 307959238 572846983 /nfs/dbraw/zinc/84/69/83/572846983.db2.gz IWZIOERHIAYYLO-UHFFFAOYSA-N 0 0 169.228 0.950 20 30 ACEDRN C#CCN(C)CC(=O)OCC(C)C 308152853 572847100 /nfs/dbraw/zinc/84/71/00/572847100.db2.gz PLXNWRBYBUBXAD-UHFFFAOYSA-N 0 0 183.251 0.751 20 30 ACEDRN C=C(C)COC(=O)[C@@H](O)C1CC1 307959236 572847116 /nfs/dbraw/zinc/84/71/16/572847116.db2.gz IWYMYSWFAGDUPJ-QMMMGPOBSA-N 0 0 170.208 0.877 20 30 ACEDRN CCN(CC)C(=O)NCCC#N 85958570 572847149 /nfs/dbraw/zinc/84/71/49/572847149.db2.gz XUBJRLHFTCJQFX-UHFFFAOYSA-N 0 0 169.228 0.951 20 30 ACEDRN C=C(C)COC(=O)[C@H](O)C1CC1 307959234 572847223 /nfs/dbraw/zinc/84/72/23/572847223.db2.gz IWYMYSWFAGDUPJ-MRVPVSSYSA-N 0 0 170.208 0.877 20 30 ACEDRN CC(C)(C#N)CC(=O)OCCO 307963476 572847250 /nfs/dbraw/zinc/84/72/50/572847250.db2.gz OLPHSOFVJTZXAU-UHFFFAOYSA-N 0 0 171.196 0.462 20 30 ACEDRN CCC(=NNS(C)(=O)=O)C1CC1 307963585 572847263 /nfs/dbraw/zinc/84/72/63/572847263.db2.gz ZIJNSNLWHVCPTG-UHFFFAOYSA-N 0 0 190.268 0.712 20 30 ACEDRN C#CC(=O)NCCC[C@@H](O)CC 307958870 572847318 /nfs/dbraw/zinc/84/73/18/572847318.db2.gz UJGFVKLWKXAMAC-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CC(=NNC1CC1)c1cc[nH]n1 307963485 572847323 /nfs/dbraw/zinc/84/73/23/572847323.db2.gz OMWCNAMWBFJPBI-UHFFFAOYSA-N 0 0 164.212 0.886 20 30 ACEDRN C#C[C@H](NC(=O)CO)C(C)(C)C 306963384 572847547 /nfs/dbraw/zinc/84/75/47/572847547.db2.gz LJTFMKSEZOTZCK-ZETCQYMHSA-N 0 0 169.224 0.143 20 30 ACEDRN FC(F)CNN=Cc1csnn1 308152347 572847858 /nfs/dbraw/zinc/84/78/58/572847858.db2.gz NFAXNISKYRXNMA-UHFFFAOYSA-N 0 0 192.194 0.727 20 30 ACEDRN C#CC(=O)NCCC[C@H](O)CC 307958869 572848055 /nfs/dbraw/zinc/84/80/55/572848055.db2.gz UJGFVKLWKXAMAC-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C=CCNN=C1C(=O)OC[C@@H]1C 307960243 572848445 /nfs/dbraw/zinc/84/84/45/572848445.db2.gz VTMAMUFUNXPMQX-LURJTMIESA-N 0 0 168.196 0.311 20 30 ACEDRN C[C@@H]1CCCC1=NOCC(N)=O 307960311 572848680 /nfs/dbraw/zinc/84/86/80/572848680.db2.gz VYIIOMDKERIFPS-ZCFIWIBFSA-N 0 0 170.212 0.664 20 30 ACEDRN CC(C)C(N=NC(N)=[NH2+])C1CC1 307959607 572848758 /nfs/dbraw/zinc/84/87/58/572848758.db2.gz JKTGQOPGBFGIFF-UHFFFAOYSA-N 0 0 168.244 0.891 20 30 ACEDRN C=CCNN=C1C(=O)OC[C@H]1C 307960245 572850513 /nfs/dbraw/zinc/85/05/13/572850513.db2.gz VTMAMUFUNXPMQX-ZCFIWIBFSA-N 0 0 168.196 0.311 20 30 ACEDRN C#CCOC(=O)COC(C)(C)C 307959562 572848947 /nfs/dbraw/zinc/84/89/47/572848947.db2.gz JIKASPIXDRXNML-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OCC(C)C 308145340 572849665 /nfs/dbraw/zinc/84/96/65/572849665.db2.gz LKSXWNWDLZEZGL-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCN(CC#N)C(=O)C1(C)CC1 308144723 572849693 /nfs/dbraw/zinc/84/96/93/572849693.db2.gz NHJAYOCKQBUZDZ-UHFFFAOYSA-N 0 0 176.219 0.772 20 30 ACEDRN C#CCCOC(=O)[C@](C)(O)C(C)C 308153269 572850137 /nfs/dbraw/zinc/85/01/37/572850137.db2.gz POUOINNFGFQJOQ-SNVBAGLBSA-N 0 0 184.235 0.960 20 30 ACEDRN C=CCCON=C(N)[C@H](C)OC 308145250 572850283 /nfs/dbraw/zinc/85/02/83/572850283.db2.gz JRRGOQXJPKNEQF-ZETCQYMHSA-N 0 0 172.228 0.886 20 30 ACEDRN C[C@H]1CCCC1=NOCC(N)=O 307960309 572850318 /nfs/dbraw/zinc/85/03/18/572850318.db2.gz VYIIOMDKERIFPS-LURJTMIESA-N 0 0 170.212 0.664 20 30 ACEDRN C#CCNC(=O)[C@H](C)OCC(C)C 308145341 572850662 /nfs/dbraw/zinc/85/06/62/572850662.db2.gz LKSXWNWDLZEZGL-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN CC(C)(C)C[C@H](O)C(=O)OCC#N 308145353 572850791 /nfs/dbraw/zinc/85/07/91/572850791.db2.gz LLUBKJBBSTXTRK-ZETCQYMHSA-N 0 0 185.223 0.850 20 30 ACEDRN CC(C)C(=NOCC(N)=O)C1CC1 308144702 572850914 /nfs/dbraw/zinc/85/09/14/572850914.db2.gz KYBGRZXAJIYXMQ-UHFFFAOYSA-N 0 0 184.239 0.910 20 30 ACEDRN C=CCCON=C(N)[C@@H](C)OC 308145249 572851379 /nfs/dbraw/zinc/85/13/79/572851379.db2.gz JRRGOQXJPKNEQF-SSDOTTSWSA-N 0 0 172.228 0.886 20 30 ACEDRN C#C[C@H](C)NC(=O)NOCC(C)C 308146353 572852304 /nfs/dbraw/zinc/85/23/04/572852304.db2.gz LVKIYTPQZDVWKH-QMMMGPOBSA-N 0 0 184.239 0.895 20 30 ACEDRN CON=CC(=O)NCC1CCCC1 308145820 572852133 /nfs/dbraw/zinc/85/21/33/572852133.db2.gz ACRRHEACFIOUPB-UHFFFAOYSA-N 0 0 184.239 0.925 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)CCC=C 307961017 572852277 /nfs/dbraw/zinc/85/22/77/572852277.db2.gz WYTVZCLSSUOAJR-MRVPVSSYSA-N 0 0 187.264 0.504 20 30 ACEDRN C=CCNN=C(C)c1ncc[nH]1 307961187 572852810 /nfs/dbraw/zinc/85/28/10/572852810.db2.gz LHZVMQLIBXTZQJ-UHFFFAOYSA-N 0 0 164.212 0.909 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)CCC=C 307961019 572852480 /nfs/dbraw/zinc/85/24/80/572852480.db2.gz WYTVZCLSSUOAJR-QMMMGPOBSA-N 0 0 187.264 0.504 20 30 ACEDRN C#CCOCCC(=O)OC(C)C 307960501 572852621 /nfs/dbraw/zinc/85/26/21/572852621.db2.gz WHDHJPNPXVGTHY-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCCN(C)Cc1nncn1C 308146087 572852694 /nfs/dbraw/zinc/85/26/94/572852694.db2.gz OBDCPMXSHNTIGQ-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C#CCNS(=O)(=O)CCC1CC1 307961285 572852838 /nfs/dbraw/zinc/85/28/38/572852838.db2.gz LPEVONFDYORJDK-UHFFFAOYSA-N 0 0 187.264 0.339 20 30 ACEDRN CC1=CC(=NOCC(N)=O)CC1 307960798 572853064 /nfs/dbraw/zinc/85/30/64/572853064.db2.gz WRCBAJGWIFIXNO-UHFFFAOYSA-N 0 0 168.196 0.584 20 30 ACEDRN C#CCOCn1ccsc1=O 306968451 572853208 /nfs/dbraw/zinc/85/32/08/572853208.db2.gz QWIRVLWBHKCALG-UHFFFAOYSA-N 0 0 169.205 0.517 20 30 ACEDRN CC(CCO)=NNCC(F)(F)F 307960539 572853261 /nfs/dbraw/zinc/85/32/61/572853261.db2.gz KMKUJMGYHCOQKG-UHFFFAOYSA-N 0 0 184.161 0.897 20 30 ACEDRN C#CCON=C(C)CS(C)(=O)=O 307961123 572853524 /nfs/dbraw/zinc/85/35/24/572853524.db2.gz LDAFJYGXEREODI-UHFFFAOYSA-N 0 0 189.236 0.057 20 30 ACEDRN C#CCCOC(=O)C1(C)COC1 307961233 572853686 /nfs/dbraw/zinc/85/36/86/572853686.db2.gz XBNWOFCMGCKZAY-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN COCC(C)=NNC(=S)N(C)C 308146164 572853701 /nfs/dbraw/zinc/85/37/01/572853701.db2.gz KHOYAWWMCGWGBY-UHFFFAOYSA-N 0 0 189.284 0.445 20 30 ACEDRN CC1(NC(=O)CSCC#N)CC1 307962560 572854468 /nfs/dbraw/zinc/85/44/68/572854468.db2.gz YGTPHCPUOAGLCZ-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN C#CCONC(=O)[C@H](C)C(C)C 307962746 572858270 /nfs/dbraw/zinc/85/82/70/572858270.db2.gz YLHGMHDZVXEEBM-MRVPVSSYSA-N 0 0 169.224 0.960 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOCC(C)C 308146351 572854686 /nfs/dbraw/zinc/85/46/86/572854686.db2.gz LVKIYTPQZDVWKH-MRVPVSSYSA-N 0 0 184.239 0.895 20 30 ACEDRN C[C@@H](CC#N)NCc1cnnn1C 308145926 572854866 /nfs/dbraw/zinc/85/48/66/572854866.db2.gz LPFTWRFLTWRZRZ-ZETCQYMHSA-N 0 0 179.227 0.207 20 30 ACEDRN C=CCCCC(=O)NC[C@H](C)O 307961893 572854931 /nfs/dbraw/zinc/85/49/31/572854931.db2.gz XTSQRCPBOVZDGY-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(CC)CON=C(N)CCO 307962163 572855056 /nfs/dbraw/zinc/85/50/56/572855056.db2.gz XYFJUJODBVRLBC-UHFFFAOYSA-N 0 0 172.228 0.624 20 30 ACEDRN CC(C)CONC(=O)NCCC#N 308145895 572855058 /nfs/dbraw/zinc/85/50/58/572855058.db2.gz LOEVAJBGSGDBKH-UHFFFAOYSA-N 0 0 185.227 0.787 20 30 ACEDRN CC(C)CC(N)=NOCCCO 307961784 572855482 /nfs/dbraw/zinc/85/54/82/572855482.db2.gz MKRBKGWABRNSLI-UHFFFAOYSA-N 0 0 174.244 0.704 20 30 ACEDRN C=CCN(C(=O)[C@H](C)O)C(C)C 307961520 572855498 /nfs/dbraw/zinc/85/54/98/572855498.db2.gz LVTYSBKBUIFJQB-QMMMGPOBSA-N 0 0 171.240 0.790 20 30 ACEDRN C#CCCS(=O)(=O)N(C)C(C)C 307961942 572855722 /nfs/dbraw/zinc/85/57/22/572855722.db2.gz XVJZDACKULOAGU-UHFFFAOYSA-N 0 0 189.280 0.680 20 30 ACEDRN C#CCCOC(=O)COCC=C 307961610 572855945 /nfs/dbraw/zinc/85/59/45/572855945.db2.gz MDTMBEXMQKJVAT-UHFFFAOYSA-N 0 0 168.192 0.756 20 30 ACEDRN C=CCCCC(=O)NC[C@@H](C)O 307961892 572856205 /nfs/dbraw/zinc/85/62/05/572856205.db2.gz XTSQRCPBOVZDGY-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN CC#CCOC(=O)C(C)(C)CO 307961552 572856290 /nfs/dbraw/zinc/85/62/90/572856290.db2.gz LYRZOHUYBLWUCM-UHFFFAOYSA-N 0 0 170.208 0.571 20 30 ACEDRN C[C@H](C#N)OC(=O)CSCC#N 307962497 572856312 /nfs/dbraw/zinc/85/63/12/572856312.db2.gz YBYDXZGZJCQOKK-ZCFIWIBFSA-N 0 0 184.220 0.698 20 30 ACEDRN C#CCN1CCC(O)(C(F)F)CC1 306934330 572856500 /nfs/dbraw/zinc/85/65/00/572856500.db2.gz GIDCWORBECJUMW-UHFFFAOYSA-N 0 0 189.205 0.712 20 30 ACEDRN CC[C@](C)(OC)C(=O)OCC#N 307961624 572856694 /nfs/dbraw/zinc/85/66/94/572856694.db2.gz XIVLKWGSQBNXRW-QMMMGPOBSA-N 0 0 171.196 0.868 20 30 ACEDRN C=CCNC(=O)NOC1CCC1 307961594 572856864 /nfs/dbraw/zinc/85/68/64/572856864.db2.gz MBUNSZLVXLBDPM-UHFFFAOYSA-N 0 0 170.212 0.956 20 30 ACEDRN C=CCON[C@@H](C)[C@@H](C)O 306950267 572856898 /nfs/dbraw/zinc/85/68/98/572856898.db2.gz YHNGNGHIGNRHSC-NKWVEPMBSA-N 0 0 145.202 0.463 20 30 ACEDRN C=C(Cl)CN(C)Cc1nc[nH]n1 308147403 572857041 /nfs/dbraw/zinc/85/70/41/572857041.db2.gz KWKCJCXADFXFDN-UHFFFAOYSA-N 0 0 186.646 0.989 20 30 ACEDRN C#C[C@@H](CC)NCc1cnn(C)n1 308147265 572857110 /nfs/dbraw/zinc/85/71/10/572857110.db2.gz ZRBJYXLDAUCRJM-QMMMGPOBSA-N 0 0 178.239 0.317 20 30 ACEDRN C#CC(=O)N[C@@H](CO)C/C=C\C 307963061 572858411 /nfs/dbraw/zinc/85/84/11/572858411.db2.gz YSEIZSDPYASPIF-QIUOEGRZSA-N 0 0 167.208 0.063 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CCC(C)=O 308146580 572857387 /nfs/dbraw/zinc/85/73/87/572857387.db2.gz LZSGEJMKQCGLKW-MRVPVSSYSA-N 0 0 181.235 0.836 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CCC(C)=O 308146581 572857469 /nfs/dbraw/zinc/85/74/69/572857469.db2.gz LZSGEJMKQCGLKW-QMMMGPOBSA-N 0 0 181.235 0.836 20 30 ACEDRN C#CCONC(=O)c1[nH]ccc1C 306962348 572857478 /nfs/dbraw/zinc/85/74/78/572857478.db2.gz KEOWGVWNSCQRKG-UHFFFAOYSA-N 0 0 178.191 0.618 20 30 ACEDRN C=CCN1CC[C@@H](OC(C)=O)C1=O 308147082 572857537 /nfs/dbraw/zinc/85/75/37/572857537.db2.gz MJBGQHSLBUIYFY-MRVPVSSYSA-N 0 0 183.207 0.336 20 30 ACEDRN CC(C)CC=NN1CC(=O)NC1=O 308146639 572857587 /nfs/dbraw/zinc/85/75/87/572857587.db2.gz MBLNZAWTNRZWMQ-UHFFFAOYSA-N 0 0 183.211 0.570 20 30 ACEDRN C=CCN1CC[C@H](OC(C)=O)C1=O 308147083 572857744 /nfs/dbraw/zinc/85/77/44/572857744.db2.gz MJBGQHSLBUIYFY-QMMMGPOBSA-N 0 0 183.207 0.336 20 30 ACEDRN C#CC(=O)N[C@H](CO)C/C=C\C 307963060 572857969 /nfs/dbraw/zinc/85/79/69/572857969.db2.gz YSEIZSDPYASPIF-NHLYECAPSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)CC 307962819 572858113 /nfs/dbraw/zinc/85/81/13/572858113.db2.gz YOXOIDKHGAUEQA-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#C[C@H](CC)NCc1cnn(C)n1 308147263 572858280 /nfs/dbraw/zinc/85/82/80/572858280.db2.gz ZRBJYXLDAUCRJM-MRVPVSSYSA-N 0 0 178.239 0.317 20 30 ACEDRN C#CC(=O)N[C@H](CO)C/C=C/C 307963063 572858469 /nfs/dbraw/zinc/85/84/69/572858469.db2.gz YSEIZSDPYASPIF-WGAJWPLOSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CC(=O)N1CCO[C@](C)(CC)C1 306946225 572858720 /nfs/dbraw/zinc/85/87/20/572858720.db2.gz MCHDBLRAPUCRIS-SNVBAGLBSA-N 0 0 181.235 0.647 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)O[C@H](C)C#N 308147971 572859001 /nfs/dbraw/zinc/85/90/01/572859001.db2.gz MTGHFRIOUPVLAC-VXNVDRBHSA-N 0 0 185.223 0.849 20 30 ACEDRN C#CC(=O)N[C@@H](CO)C/C=C/C 307963062 572859211 /nfs/dbraw/zinc/85/92/11/572859211.db2.gz YSEIZSDPYASPIF-RYEJSQLPSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCCn1nnnc1C(C)(C)C 307048920 572864444 /nfs/dbraw/zinc/86/44/44/572864444.db2.gz CFPBNTHFQNDPHP-UHFFFAOYSA-N 0 0 178.239 0.994 20 30 ACEDRN C#CCONC(=O)[C@@H](C)C(C)C 307962747 572859843 /nfs/dbraw/zinc/85/98/43/572859843.db2.gz YLHGMHDZVXEEBM-QMMMGPOBSA-N 0 0 169.224 0.960 20 30 ACEDRN CC#CC(=O)Nc1cnn(C)c1 306969961 572859880 /nfs/dbraw/zinc/85/98/80/572859880.db2.gz SXEWFSPLCIJWTJ-UHFFFAOYSA-N 0 0 163.180 0.382 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)O[C@@H](C)C#N 308147970 572860330 /nfs/dbraw/zinc/86/03/30/572860330.db2.gz MTGHFRIOUPVLAC-IONNQARKSA-N 0 0 185.223 0.849 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)O[C@@H](C)C#N 308147968 572860340 /nfs/dbraw/zinc/86/03/40/572860340.db2.gz MTGHFRIOUPVLAC-CBAPKCEASA-N 0 0 185.223 0.849 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)O[C@H](C)C#N 308147967 572860473 /nfs/dbraw/zinc/86/04/73/572860473.db2.gz MTGHFRIOUPVLAC-APPZFPTMSA-N 0 0 185.223 0.849 20 30 ACEDRN C#CC(C)(C)NC(=O)CCCCO 86087075 572860864 /nfs/dbraw/zinc/86/08/64/572860864.db2.gz DTUVQLNPLFLIMX-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1cn[nH]c1 307046909 572860869 /nfs/dbraw/zinc/86/08/69/572860869.db2.gz ZCZLEAVSVWDHBX-MRVPVSSYSA-N 0 0 163.224 0.863 20 30 ACEDRN N#CCCCNC(=O)CCCCO 86086977 572860913 /nfs/dbraw/zinc/86/09/13/572860913.db2.gz YFVCXSCAIULGTM-UHFFFAOYSA-N 0 0 184.239 0.569 20 30 ACEDRN C=CCS(=O)(=O)Cc1ccon1 307963760 572861019 /nfs/dbraw/zinc/86/10/19/572861019.db2.gz PCELNSAJCQVEPN-UHFFFAOYSA-N 0 0 187.220 0.775 20 30 ACEDRN C[C@H](C#N)CNC(=O)CCCCO 86087060 572861558 /nfs/dbraw/zinc/86/15/58/572861558.db2.gz BQXZXCPLUOKCRI-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC#CC(=O)NO[C@H]1CCCCO1 306964612 572861697 /nfs/dbraw/zinc/86/16/97/572861697.db2.gz MMEHFZODCZMLEM-VIFPVBQESA-N 0 0 183.207 0.584 20 30 ACEDRN N#CCCCCNC(=O)CCCCO 86087167 572861719 /nfs/dbraw/zinc/86/17/19/572861719.db2.gz INPKCVHAJTXBDL-UHFFFAOYSA-N 0 0 198.266 0.959 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CCCCO 86087061 572861729 /nfs/dbraw/zinc/86/17/29/572861729.db2.gz BQXZXCPLUOKCRI-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN C#CCNC(=O)C[N@H+]1CCC=C(C)C1 306973943 572861932 /nfs/dbraw/zinc/86/19/32/572861932.db2.gz LWHWGXLSOQWKSL-UHFFFAOYSA-N 0 0 192.262 0.388 20 30 ACEDRN C[C@H](CC#N)NC(=O)CCCCO 86087055 572862068 /nfs/dbraw/zinc/86/20/68/572862068.db2.gz GJBNPRWZHHOOFH-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN N#CCN(CC#N)C(=O)CCCCO 86086976 572862272 /nfs/dbraw/zinc/86/22/72/572862272.db2.gz JKANPBPDTFJQTO-UHFFFAOYSA-N 0 0 195.222 0.025 20 30 ACEDRN N#CCCNC(=O)CCCCO 86086916 572862641 /nfs/dbraw/zinc/86/26/41/572862641.db2.gz WVCACEVKYCPAPH-UHFFFAOYSA-N 0 0 170.212 0.179 20 30 ACEDRN C=C(C)CCNC(=O)C[NH3+] 306931681 572862918 /nfs/dbraw/zinc/86/29/18/572862918.db2.gz CQGJFRPHVMQRDO-UHFFFAOYSA-N 0 0 142.202 0.028 20 30 ACEDRN C#CCONC(=O)c1ccncc1 306907609 572863198 /nfs/dbraw/zinc/86/31/98/572863198.db2.gz NPESRJNWHPZUKL-UHFFFAOYSA-N 0 0 176.175 0.376 20 30 ACEDRN CN(CCC#N)C(=O)CCCCO 86086962 572863211 /nfs/dbraw/zinc/86/32/11/572863211.db2.gz FYVDUJRZMGNAIN-UHFFFAOYSA-N 0 0 184.239 0.521 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CCCCO 86087054 572863243 /nfs/dbraw/zinc/86/32/43/572863243.db2.gz GJBNPRWZHHOOFH-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN C#CCNC(=S)NC[C@H]1CCOC1 307085261 572866542 /nfs/dbraw/zinc/86/65/42/572866542.db2.gz MCQARKVHOTTXKD-MRVPVSSYSA-N 0 0 198.291 0.120 20 30 ACEDRN C/C(=C/C(=O)NCC#N)C1CC1 307965569 572866786 /nfs/dbraw/zinc/86/67/86/572866786.db2.gz QQNYPRMPXMHQFN-SREVYHEPSA-N 0 0 164.208 0.982 20 30 ACEDRN C#CC[N@@H+](C)C[C@H]1CCC[C@H]1O 307099670 572867083 /nfs/dbraw/zinc/86/70/83/572867083.db2.gz SCAGYPHDVZVXNZ-NXEZZACHSA-N 0 0 167.252 0.712 20 30 ACEDRN C=C(Cl)CNC(=O)C(C)(C)CO 307965323 572867202 /nfs/dbraw/zinc/86/72/02/572867202.db2.gz QHPOVUFQYLAVRD-UHFFFAOYSA-N 0 0 191.658 0.874 20 30 ACEDRN C#CCNC(=O)CCCC(C)=O 307965637 572867283 /nfs/dbraw/zinc/86/72/83/572867283.db2.gz QUORINSQXXNTML-UHFFFAOYSA-N 0 0 167.208 0.495 20 30 ACEDRN C#CCNC(=O)N(C)CC(F)F 308154442 572868130 /nfs/dbraw/zinc/86/81/30/572868130.db2.gz OBWRKHILQUZTIP-UHFFFAOYSA-N 0 0 176.166 0.526 20 30 ACEDRN C#CCONC(=O)c1cnc(C)[nH]1 307099000 572868581 /nfs/dbraw/zinc/86/85/81/572868581.db2.gz RKQSBMXJJXDHSZ-UHFFFAOYSA-N 0 0 179.179 0.013 20 30 ACEDRN C=C(C)COC(=O)CS(C)(=O)=O 307966177 572869472 /nfs/dbraw/zinc/86/94/72/572869472.db2.gz RHPLGMLWEAOGIF-UHFFFAOYSA-N 0 0 192.236 0.150 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)COC(F)F 308156819 572869601 /nfs/dbraw/zinc/86/96/01/572869601.db2.gz RYNULBDRSNCFLX-LURJTMIESA-N 0 0 191.177 0.706 20 30 ACEDRN C#CC(=O)N(C)Cc1ccco1 307086248 572869717 /nfs/dbraw/zinc/86/97/17/572869717.db2.gz YMTAAFICROAWMZ-UHFFFAOYSA-N 0 0 163.176 0.871 20 30 ACEDRN N#CCNC(=O)CC[C@H]1CCOC1 308156938 572870789 /nfs/dbraw/zinc/87/07/89/572870789.db2.gz BKHSJOGPMRWCSA-QMMMGPOBSA-N 0 0 182.223 0.443 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])C(C)(C)C 86137443 572870868 /nfs/dbraw/zinc/87/08/68/572870868.db2.gz RVEMOUAOVYOHMZ-UHFFFAOYSA-N 0 0 169.224 0.805 20 30 ACEDRN C=C(Cl)CN(C)CC(=O)N(C)C 307966438 572871122 /nfs/dbraw/zinc/87/11/22/572871122.db2.gz CGVJZMHSGDNOGH-UHFFFAOYSA-N 0 0 190.674 0.759 20 30 ACEDRN N#CCNC(=O)CC[C@@H]1CCOC1 308156937 572871572 /nfs/dbraw/zinc/87/15/72/572871572.db2.gz BKHSJOGPMRWCSA-MRVPVSSYSA-N 0 0 182.223 0.443 20 30 ACEDRN C#CCCCC(=O)OCC(C)=O 307967321 572872182 /nfs/dbraw/zinc/87/21/82/572872182.db2.gz SMADGIWOBFLEQX-UHFFFAOYSA-N 0 0 168.192 0.922 20 30 ACEDRN C#CCONC(=O)c1cscn1 307052314 572872209 /nfs/dbraw/zinc/87/22/09/572872209.db2.gz UKFBQJAFSHBZBG-UHFFFAOYSA-N 0 0 182.204 0.438 20 30 ACEDRN CCC(C=NNS(C)(=O)=O)CC 307970653 572872216 /nfs/dbraw/zinc/87/22/16/572872216.db2.gz GVQVJSFBSNLQSQ-UHFFFAOYSA-N 0 0 192.284 0.958 20 30 ACEDRN C#CC[N@@H+](CCCCC#N)CC(=O)[O-] 86140778 572872224 /nfs/dbraw/zinc/87/22/24/572872224.db2.gz VIFPQCRLSYZOOE-UHFFFAOYSA-N 0 0 194.234 0.700 20 30 ACEDRN C#CC[N@@H+](CC(=O)[O-])C1CCOCC1 86140857 572872273 /nfs/dbraw/zinc/87/22/73/572872273.db2.gz KPPDLGIKJUONLU-UHFFFAOYSA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCCNC(=O)c1cc(F)c[nH]1 307092535 572872292 /nfs/dbraw/zinc/87/22/92/572872292.db2.gz RYZFJRQQOXLCGC-UHFFFAOYSA-N 0 0 180.182 0.907 20 30 ACEDRN C#CCN1C(=O)N(C)C(C)(C)C1=O 307011438 572872595 /nfs/dbraw/zinc/87/25/95/572872595.db2.gz JYXOAPBVZYUAOS-UHFFFAOYSA-N 0 0 180.207 0.292 20 30 ACEDRN C=C[C@H](CO)Nc1nccc(C)n1 307032930 572873443 /nfs/dbraw/zinc/87/34/43/572873443.db2.gz LJXLHQCKIBKIJX-MRVPVSSYSA-N 0 0 179.223 0.744 20 30 ACEDRN C#CCN(C/C=C/Cl)CC(=O)[O-] 86156418 572872888 /nfs/dbraw/zinc/87/28/88/572872888.db2.gz NMNXQSMPEAYNAP-ONEGZZNKSA-N 0 0 187.626 0.759 20 30 ACEDRN C#CC[N@@H+](CCCC=C)CC(=O)[O-] 86140587 572873014 /nfs/dbraw/zinc/87/30/14/572873014.db2.gz JQPHNVDUDUXHHO-UHFFFAOYSA-N 0 0 181.235 0.972 20 30 ACEDRN CC(CCCCO)=NOCC(N)=O 308161181 572873371 /nfs/dbraw/zinc/87/33/71/572873371.db2.gz VFAGMSXRINDFPZ-UHFFFAOYSA-N 0 0 188.227 0.027 20 30 ACEDRN C#CCCN1CC(=O)N(C2CC2)C1 307071484 572874027 /nfs/dbraw/zinc/87/40/27/572874027.db2.gz XCWDMHMYPVPVPH-UHFFFAOYSA-N 0 0 178.235 0.274 20 30 ACEDRN C#CC[N@@H+](CC(=O)[O-])C1CCC1 86156543 572875988 /nfs/dbraw/zinc/87/59/88/572875988.db2.gz PCCQSKZYTJQSKA-UHFFFAOYSA-N 0 0 167.208 0.559 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1CC(=O)C1 307041176 572875972 /nfs/dbraw/zinc/87/59/72/572875972.db2.gz RIYOGDCADNVQAE-ZETCQYMHSA-N 0 0 179.219 0.446 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])[C@@H](C)CCOC 86156602 572876162 /nfs/dbraw/zinc/87/61/62/572876162.db2.gz ZBPGQIQPSPBYMY-VIFPVBQESA-N 0 0 199.250 0.431 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])[C@H](C)C1CC1 86156592 572876633 /nfs/dbraw/zinc/87/66/33/572876633.db2.gz UDFQZNZTQUEWSS-MRVPVSSYSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])[C@H](C)CCOC 86156603 572876372 /nfs/dbraw/zinc/87/63/72/572876372.db2.gz ZBPGQIQPSPBYMY-SECBINFHSA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCCCC(=O)N(C)CC#N 308158558 572876681 /nfs/dbraw/zinc/87/66/81/572876681.db2.gz QETPOUIRLDTCRQ-UHFFFAOYSA-N 0 0 164.208 0.772 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])[C@@H](C)C1CC1 86156591 572876746 /nfs/dbraw/zinc/87/67/46/572876746.db2.gz UDFQZNZTQUEWSS-QMMMGPOBSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C(C)C 308162279 572876847 /nfs/dbraw/zinc/87/68/47/572876847.db2.gz VUDDJSPDHBMZGJ-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN FC(F)CNN=Cc1ncc[nH]1 308161978 572878110 /nfs/dbraw/zinc/87/81/10/572878110.db2.gz RTDNGMBFSCDRTE-UHFFFAOYSA-N 0 0 174.154 0.598 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)c1cn[nH]c1 307078670 572878740 /nfs/dbraw/zinc/87/87/40/572878740.db2.gz QMXNWRVNUHVVQM-JTQLQIEISA-N 0 0 191.234 0.941 20 30 ACEDRN CO[C@H](C)C(C)=NN[C@H](C)CO 308169030 572888037 /nfs/dbraw/zinc/88/80/37/572888037.db2.gz VVWFNXAYXAUUMG-HTRCEHHLSA-N 0 0 174.244 0.368 20 30 ACEDRN C#CC(=O)NCCOCCC=C 307971048 572877809 /nfs/dbraw/zinc/87/78/09/572877809.db2.gz XSROJIGVXHVGCG-UHFFFAOYSA-N 0 0 167.208 0.329 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1CC(=O)C1 307041175 572877996 /nfs/dbraw/zinc/87/79/96/572877996.db2.gz RIYOGDCADNVQAE-SSDOTTSWSA-N 0 0 179.219 0.446 20 30 ACEDRN CCONC(=O)NCCCC#N 308157400 572878069 /nfs/dbraw/zinc/87/80/69/572878069.db2.gz POBYUAYYFVGTST-UHFFFAOYSA-N 0 0 171.200 0.541 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C(C)C 308162278 572878422 /nfs/dbraw/zinc/87/84/22/572878422.db2.gz VUDDJSPDHBMZGJ-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCn1cnnc1[S@@](C)=O 307100021 572878533 /nfs/dbraw/zinc/87/85/33/572878533.db2.gz SJWMBRJTICFKOV-GFCCVEGCSA-N 0 0 183.236 0.039 20 30 ACEDRN CC(C)=CCON=C(N)CCO 307971004 572879408 /nfs/dbraw/zinc/87/94/08/572879408.db2.gz XQCZLPUYWHZQRS-UHFFFAOYSA-N 0 0 172.228 0.624 20 30 ACEDRN C=CCOCC(=O)OCC(C)=O 307971508 572879793 /nfs/dbraw/zinc/87/97/93/572879793.db2.gz YDWKNQJRPBLYMD-UHFFFAOYSA-N 0 0 172.180 0.321 20 30 ACEDRN CC(=NOCC(N)=O)c1ccc[nH]1 308159338 572879736 /nfs/dbraw/zinc/87/97/36/572879736.db2.gz UCYJJCFGYZVVDA-UHFFFAOYSA-N 0 0 181.195 0.241 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC(OC)C1 308158625 572880100 /nfs/dbraw/zinc/88/01/00/572880100.db2.gz VLAOUQMDPOGZHD-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN C=CCNC(=O)C(=O)C(C)(C)C 307971353 572880130 /nfs/dbraw/zinc/88/01/30/572880130.db2.gz XWWMIWKBRUOAET-UHFFFAOYSA-N 0 0 169.224 0.904 20 30 ACEDRN C#CCOCCOC(=O)C(C)(C)F 308160252 572880385 /nfs/dbraw/zinc/88/03/85/572880385.db2.gz UPQBWONVMBMMKV-UHFFFAOYSA-N 0 0 188.198 0.928 20 30 ACEDRN CN(C)C(=O)CON=C1CCC1 308159684 572880408 /nfs/dbraw/zinc/88/04/08/572880408.db2.gz QSRRLDHPBYMFME-UHFFFAOYSA-N 0 0 170.212 0.631 20 30 ACEDRN N#CCCCNC(=O)c1cnsn1 308159720 572880538 /nfs/dbraw/zinc/88/05/38/572880538.db2.gz DCAURYYKFQFWNF-UHFFFAOYSA-N 0 0 196.235 0.572 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC(OC)C1 308158626 572880718 /nfs/dbraw/zinc/88/07/18/572880718.db2.gz VLAOUQMDPOGZHD-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN C#CCOC(=O)CCCC(C)=O 307968074 572880816 /nfs/dbraw/zinc/88/08/16/572880816.db2.gz UKYPJRUGMPKXCY-UHFFFAOYSA-N 0 0 168.192 0.922 20 30 ACEDRN C=CCNN=C(C)c1cc[nH]n1 307971960 572880845 /nfs/dbraw/zinc/88/08/45/572880845.db2.gz YQDTYHUBKQAZHQ-UHFFFAOYSA-N 0 0 164.212 0.909 20 30 ACEDRN COCCOC(=O)NCCC#N 308165398 572882720 /nfs/dbraw/zinc/88/27/20/572882720.db2.gz UNXFCIYEUNPNQV-UHFFFAOYSA-N 0 0 172.184 0.273 20 30 ACEDRN COCC#CCOC(=O)C(C)C 308160279 572881432 /nfs/dbraw/zinc/88/14/32/572881432.db2.gz QYVRUNHXTNJIEA-UHFFFAOYSA-N 0 0 170.208 0.835 20 30 ACEDRN CC#CCCCC(=O)OCCO 307967838 572881556 /nfs/dbraw/zinc/88/15/56/572881556.db2.gz TYURODCAKGYJAK-UHFFFAOYSA-N 0 0 170.208 0.716 20 30 ACEDRN C(=NNC1CC1)c1cnccn1 307971624 572882015 /nfs/dbraw/zinc/88/20/15/572882015.db2.gz YEGOFHGWAOXLPP-UHFFFAOYSA-N 0 0 162.196 0.563 20 30 ACEDRN CC(C)C(C#N)=CNn1cnnc1 308158941 572882134 /nfs/dbraw/zinc/88/21/34/572882134.db2.gz TYNUZCOAFDBIFA-QMMMGPOBSA-N 0 0 177.211 0.908 20 30 ACEDRN C#CCOCCC(=O)N(C)C(C)C 308160377 572882214 /nfs/dbraw/zinc/88/22/14/572882214.db2.gz UUBIGHHSHIKQPZ-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C=CCNN=Cc1cnccn1 307972627 572882278 /nfs/dbraw/zinc/88/22/78/572882278.db2.gz ZHWIDEGHAMNKGU-UHFFFAOYSA-N 0 0 162.196 0.586 20 30 ACEDRN CC(C)(C#N)CC(=O)OCC#N 307972337 572882989 /nfs/dbraw/zinc/88/29/89/572882989.db2.gz YWDUWTMOHQISOU-UHFFFAOYSA-N 0 0 166.180 0.993 20 30 ACEDRN C#CCCN1C(=O)CC2(CCC2)C1=O 307062695 572883447 /nfs/dbraw/zinc/88/34/47/572883447.db2.gz NDOVOXMXNUBRPU-UHFFFAOYSA-N 0 0 191.230 0.939 20 30 ACEDRN CC(C)CCO[C@@H](C)C(=O)NO 307968162 572883932 /nfs/dbraw/zinc/88/39/32/572883932.db2.gz ULTDDENSTDJYJW-ZETCQYMHSA-N 0 0 175.228 0.943 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](CC)CO 307968860 572884210 /nfs/dbraw/zinc/88/42/10/572884210.db2.gz FMLSKPUYSDWKTG-JGVFFNPUSA-N 0 0 171.240 0.696 20 30 ACEDRN CC(C)CCO[C@H](C)C(=O)NO 307968161 572884551 /nfs/dbraw/zinc/88/45/51/572884551.db2.gz ULTDDENSTDJYJW-SSDOTTSWSA-N 0 0 175.228 0.943 20 30 ACEDRN CSC1(C(=O)NCCC#N)CC1 308165546 572884652 /nfs/dbraw/zinc/88/46/52/572884652.db2.gz UPMZVVMIOCNZHJ-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN C#CCNC(=O)C[C@@H](O)CCC 307969116 572884965 /nfs/dbraw/zinc/88/49/65/572884965.db2.gz FNXHRJMCAIYZLI-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCNC(=O)C[C@H](O)CCC 307969115 572884993 /nfs/dbraw/zinc/88/49/93/572884993.db2.gz FNXHRJMCAIYZLI-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN Cn1cnc(CNCCC#N)c1 307968681 572885227 /nfs/dbraw/zinc/88/52/27/572885227.db2.gz VFWPVRCHWXTUFH-UHFFFAOYSA-N 0 0 164.212 0.423 20 30 ACEDRN CC#CCOC(=O)COC(C)C 307968732 572885347 /nfs/dbraw/zinc/88/53/47/572885347.db2.gz VKJPCPLIHMOSBF-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](CC)CO 307968861 572885461 /nfs/dbraw/zinc/88/54/61/572885461.db2.gz FMLSKPUYSDWKTG-SFYZADRCSA-N 0 0 171.240 0.696 20 30 ACEDRN C#CCCS(=O)(=O)NCCCC 307968645 572885620 /nfs/dbraw/zinc/88/56/20/572885620.db2.gz FHQDEYXFJSRCOL-UHFFFAOYSA-N 0 0 189.280 0.729 20 30 ACEDRN C#C[C@H](C)NC(=O)COCC1CC1 308167794 572885682 /nfs/dbraw/zinc/88/56/82/572885682.db2.gz AKPPVARGUJTOPR-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C=CCSCCNC(=O)NOC 307969112 572885858 /nfs/dbraw/zinc/88/58/58/572885858.db2.gz FNRXKVWVDDDXLH-UHFFFAOYSA-N 0 0 190.268 0.766 20 30 ACEDRN CC(C)OCCC(=O)N[C@@H](C)C#N 308167933 572886089 /nfs/dbraw/zinc/88/60/89/572886089.db2.gz YGQCICDEMSPNIK-QMMMGPOBSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CCONC(=O)/C=C/C 307047142 572886515 /nfs/dbraw/zinc/88/65/15/572886515.db2.gz ZSODUTRBJCQRCA-HWKANZROSA-N 0 0 141.170 0.796 20 30 ACEDRN C#CCOCCC(=O)OCC=C 307969075 572886565 /nfs/dbraw/zinc/88/65/65/572886565.db2.gz VVPYYTCCRCMBNR-UHFFFAOYSA-N 0 0 168.192 0.756 20 30 ACEDRN C#CC(=O)N1CCO[C@@H](CC)C1 307027294 572886604 /nfs/dbraw/zinc/88/66/04/572886604.db2.gz ZSSAGMKDVWFDPJ-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](CC)CO 307968862 572886621 /nfs/dbraw/zinc/88/66/21/572886621.db2.gz FMLSKPUYSDWKTG-YUMQZZPRSA-N 0 0 171.240 0.696 20 30 ACEDRN C#CCCCOC(=O)C(C)(C)CO 308167904 572886746 /nfs/dbraw/zinc/88/67/46/572886746.db2.gz YFBXMYALKKLIKB-UHFFFAOYSA-N 0 0 184.235 0.962 20 30 ACEDRN C#CCNC(=O)NOC/C=C\Cl 308167301 572886898 /nfs/dbraw/zinc/88/68/98/572886898.db2.gz VEWQONJSNGDYJA-ARJAWSKDSA-N 0 0 188.614 0.603 20 30 ACEDRN C#CCNC(=O)NOC/C=C/Cl 308167302 572886931 /nfs/dbraw/zinc/88/69/31/572886931.db2.gz VEWQONJSNGDYJA-ONEGZZNKSA-N 0 0 188.614 0.603 20 30 ACEDRN CON=CC(=O)N[C@H]1CCSC1 307970397 572887436 /nfs/dbraw/zinc/88/74/36/572887436.db2.gz GRNFUSCMGXUPIW-LURJTMIESA-N 0 0 188.252 0.240 20 30 ACEDRN CC#CCCOC(=O)C1(O)CCC1 308167655 572887682 /nfs/dbraw/zinc/88/76/82/572887682.db2.gz AHKLPDFFOVGVSU-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN C=CCNC(=O)NOCCOC 307969904 572888099 /nfs/dbraw/zinc/88/80/99/572888099.db2.gz GFTSXIIFPLOHPR-UHFFFAOYSA-N 0 0 174.200 0.050 20 30 ACEDRN COC(=O)C[C@H](C)CC(=O)NO 307970038 572888153 /nfs/dbraw/zinc/88/81/53/572888153.db2.gz GHRKMEXIARJGCP-RXMQYKEDSA-N 0 0 175.184 0.081 20 30 ACEDRN C#CCCOC(=O)COC(C)C 307970445 572888343 /nfs/dbraw/zinc/88/83/43/572888343.db2.gz WUYQOUDVLUGXGO-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN CONC(=O)NCCCCC#N 307970036 572888378 /nfs/dbraw/zinc/88/83/78/572888378.db2.gz GHPYCXVKTGPCFU-UHFFFAOYSA-N 0 0 171.200 0.541 20 30 ACEDRN CON=CC(=O)N[C@@H]1CCSC1 307970398 572888946 /nfs/dbraw/zinc/88/89/46/572888946.db2.gz GRNFUSCMGXUPIW-ZCFIWIBFSA-N 0 0 188.252 0.240 20 30 ACEDRN COC(=O)C[C@@H](C)CC(=O)NO 307970039 572889254 /nfs/dbraw/zinc/88/92/54/572889254.db2.gz GHRKMEXIARJGCP-YFKPBYRVSA-N 0 0 175.184 0.081 20 30 ACEDRN C=CCOC(=O)[C@](C)(O)COC 308168410 572889422 /nfs/dbraw/zinc/88/94/22/572889422.db2.gz VLYXQHAAYZREAL-MRVPVSSYSA-N 0 0 174.196 0.113 20 30 ACEDRN CON=CC(=O)N[C@H](C)CSC 307969489 572889512 /nfs/dbraw/zinc/88/95/12/572889512.db2.gz FXPPQRDOTHFWJM-ZCFIWIBFSA-N 0 0 190.268 0.486 20 30 ACEDRN C=C(CO)C(=O)N(C)C1CCC1 308168323 572889742 /nfs/dbraw/zinc/88/97/42/572889742.db2.gz VJYOEJITFSWGJE-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN CON=CC(=O)N[C@@H](C)CSC 307969487 572889758 /nfs/dbraw/zinc/88/97/58/572889758.db2.gz FXPPQRDOTHFWJM-LURJTMIESA-N 0 0 190.268 0.486 20 30 ACEDRN CSCCNC(=O)NCCC#N 308168872 572890255 /nfs/dbraw/zinc/89/02/55/572890255.db2.gz VRYQAIZXNXKVGP-UHFFFAOYSA-N 0 0 187.268 0.562 20 30 ACEDRN C#CCSCCNC(=O)NOC 307972858 572890315 /nfs/dbraw/zinc/89/03/15/572890315.db2.gz IKEIIOCPTBNDJU-UHFFFAOYSA-N 0 0 188.252 0.213 20 30 ACEDRN C=CCOC(=O)[C@@](C)(O)COC 308168411 572890582 /nfs/dbraw/zinc/89/05/82/572890582.db2.gz VLYXQHAAYZREAL-QMMMGPOBSA-N 0 0 174.196 0.113 20 30 ACEDRN C=C(Cl)CN(C)CCC(=O)NC 307978151 572890882 /nfs/dbraw/zinc/89/08/82/572890882.db2.gz MVXXSNJHMZEBQV-UHFFFAOYSA-N 0 0 190.674 0.807 20 30 ACEDRN C#C[C@H](C)N(C)S(=O)(=O)CCC 307978071 572891020 /nfs/dbraw/zinc/89/10/20/572891020.db2.gz MQPZDMHTJYRHGI-QMMMGPOBSA-N 0 0 189.280 0.680 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)OCC 307972988 572891068 /nfs/dbraw/zinc/89/10/68/572891068.db2.gz IMKBCJXQUMXTAL-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C=C[C@H](COC)NC(=O)C(C)C 307978303 572891187 /nfs/dbraw/zinc/89/11/87/572891187.db2.gz MZAXGSBKEGLINJ-MRVPVSSYSA-N 0 0 171.240 0.960 20 30 ACEDRN C#C[C@H](CC)NC(=O)C[C@@H](C)OC 308170941 572891298 /nfs/dbraw/zinc/89/12/98/572891298.db2.gz BHRHNLSWDIYFSF-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCN(CC1CC1)C(=S)NC 307978958 572891303 /nfs/dbraw/zinc/89/13/03/572891303.db2.gz NKOAVKGOLFPWII-UHFFFAOYSA-N 0 0 182.292 0.836 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)OCC 307972985 572891308 /nfs/dbraw/zinc/89/13/08/572891308.db2.gz IMKBCJXQUMXTAL-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#C[C@@H](C)N(C)S(=O)(=O)CCC 307978070 572891572 /nfs/dbraw/zinc/89/15/72/572891572.db2.gz MQPZDMHTJYRHGI-MRVPVSSYSA-N 0 0 189.280 0.680 20 30 ACEDRN CON=CC(=O)NCCC(C)C 307978579 572891585 /nfs/dbraw/zinc/89/15/85/572891585.db2.gz NEKDXDSIGAIQKF-UHFFFAOYSA-N 0 0 172.228 0.781 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C(C)C 307978304 572891833 /nfs/dbraw/zinc/89/18/33/572891833.db2.gz MZAXGSBKEGLINJ-QMMMGPOBSA-N 0 0 171.240 0.960 20 30 ACEDRN CC#CCn1cnnc1[S@](C)=O 307100022 572892617 /nfs/dbraw/zinc/89/26/17/572892617.db2.gz SJWMBRJTICFKOV-LBPRGKRZSA-N 0 0 183.236 0.039 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C[C@H](C)OC 308170940 572893174 /nfs/dbraw/zinc/89/31/74/572893174.db2.gz BHRHNLSWDIYFSF-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN CON=CC(=O)NC1CC(C)C1 307974375 572893335 /nfs/dbraw/zinc/89/33/35/572893335.db2.gz JRXSUYZPBHUTGX-UHFFFAOYSA-N 0 0 170.212 0.533 20 30 ACEDRN C[C@H](C#N)C(=O)NCCCCC#N 308171487 572893359 /nfs/dbraw/zinc/89/33/59/572893359.db2.gz ZRELGQKHSNKKAN-MRVPVSSYSA-N 0 0 179.223 0.956 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C[C@@H](C)OC 308170938 572893370 /nfs/dbraw/zinc/89/33/70/572893370.db2.gz BHRHNLSWDIYFSF-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN CCN(OC)C(=O)CSCC#N 307973638 572894257 /nfs/dbraw/zinc/89/42/57/572894257.db2.gz JADUGHNGUKVANP-UHFFFAOYSA-N 0 0 188.252 0.653 20 30 ACEDRN C=CCn1nnnc1SCOC 307974238 572894530 /nfs/dbraw/zinc/89/45/30/572894530.db2.gz JNVWFSRYNXVQSC-UHFFFAOYSA-N 0 0 186.240 0.555 20 30 ACEDRN C=CCOCCCC(=O)NOC 307974227 572894534 /nfs/dbraw/zinc/89/45/34/572894534.db2.gz JNIOCOKFVJFOIS-UHFFFAOYSA-N 0 0 173.212 0.647 20 30 ACEDRN C=CCNC(=S)NCCOCC 308164704 572895377 /nfs/dbraw/zinc/89/53/77/572895377.db2.gz UDNHPAIBUBHBOM-UHFFFAOYSA-N 0 0 188.296 0.673 20 30 ACEDRN C#CCN(C)C(=O)NCC1CC1 307973569 572894652 /nfs/dbraw/zinc/89/46/52/572894652.db2.gz IWYJODWFLUHBSU-UHFFFAOYSA-N 0 0 166.224 0.671 20 30 ACEDRN CO[C@H](C)CC(=O)N(C)CC#N 308163725 572894789 /nfs/dbraw/zinc/89/47/89/572894789.db2.gz SXXDAPLAADPIIY-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CC(=O)CCCC(=O)NCCC#N 308163313 572894793 /nfs/dbraw/zinc/89/47/93/572894793.db2.gz WFDBASXLYXTVCY-UHFFFAOYSA-N 0 0 182.223 0.776 20 30 ACEDRN C#CCOCCC(=O)OCC(C)=O 308164439 572894896 /nfs/dbraw/zinc/89/48/96/572894896.db2.gz WWVRINSRLNCCER-UHFFFAOYSA-N 0 0 184.191 0.159 20 30 ACEDRN C#CCCOC(=O)C[S@](=O)CC 307974113 572894924 /nfs/dbraw/zinc/89/49/24/572894924.db2.gz JILRUVQIQAPFLV-GFCCVEGCSA-N 0 0 188.248 0.322 20 30 ACEDRN C#CCn1ccnc1C=NOC 307973398 572894974 /nfs/dbraw/zinc/89/49/74/572894974.db2.gz IROBJFKFBFWOBE-UHFFFAOYSA-N 0 0 163.180 0.497 20 30 ACEDRN COCCOC(=O)CCCC#N 307973166 572895045 /nfs/dbraw/zinc/89/50/45/572895045.db2.gz IORIWVGDJIZKRO-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN C#CCCOC(=O)C[S@@](=O)CC 307974114 572895072 /nfs/dbraw/zinc/89/50/72/572895072.db2.gz JILRUVQIQAPFLV-LBPRGKRZSA-N 0 0 188.248 0.322 20 30 ACEDRN CCOCC(=O)O[C@@H](C#N)CC 308164363 572895968 /nfs/dbraw/zinc/89/59/68/572895968.db2.gz UANHTYGSTOAHIU-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN CCOCC(=O)O[C@H](C#N)CC 308164364 572895958 /nfs/dbraw/zinc/89/59/58/572895958.db2.gz UANHTYGSTOAHIU-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CC(=O)NCCCCOCC 308164700 572895961 /nfs/dbraw/zinc/89/59/61/572895961.db2.gz UDNDWTVRIFWQDE-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)OC(C)C 308164425 572895971 /nfs/dbraw/zinc/89/59/71/572895971.db2.gz WVWYIVMCZFAREN-VIFPVBQESA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCNC(=O)CCOCC(C)C 308163408 572896603 /nfs/dbraw/zinc/89/66/03/572896603.db2.gz WKLPDAAXIRVPQM-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCOC(=O)CC[C@H](C)OC 308176378 572897987 /nfs/dbraw/zinc/89/79/87/572897987.db2.gz ZMNDVGYLJZCSIF-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCN(CC#N)C[C@H](O)CC 308174637 572897664 /nfs/dbraw/zinc/89/76/64/572897664.db2.gz YSILHLAPYXWKHK-SECBINFHSA-N 0 0 166.224 0.216 20 30 ACEDRN C#C[C@H](CC)NC(=O)NOCC 308174672 572897946 /nfs/dbraw/zinc/89/79/46/572897946.db2.gz YTZIBNUXHYFBGL-SSDOTTSWSA-N 0 0 170.212 0.649 20 30 ACEDRN C=C[C@H](O)C(=O)OCCC(C)(C)O 308174475 572898401 /nfs/dbraw/zinc/89/84/01/572898401.db2.gz HQPCTDIKASGIBJ-ZETCQYMHSA-N 0 0 188.223 0.238 20 30 ACEDRN C#CCNC(=O)[C@@H](OC)C1CC1 308175479 572898655 /nfs/dbraw/zinc/89/86/55/572898655.db2.gz ZDRUPXRZTNNAKZ-QMMMGPOBSA-N 0 0 167.208 0.161 20 30 ACEDRN C=CCCOC(=O)c1nonc1N 308173291 572899492 /nfs/dbraw/zinc/89/94/92/572899492.db2.gz CEWGFPFFBOIVNI-UHFFFAOYSA-N 0 0 183.167 0.385 20 30 ACEDRN C=CCNC(=O)NOCC(F)F 308173093 572899957 /nfs/dbraw/zinc/89/99/57/572899957.db2.gz XQCSFEHNDIENBE-UHFFFAOYSA-N 0 0 180.154 0.668 20 30 ACEDRN C=CCN(C)CN1CCCC1=O 308173179 572900957 /nfs/dbraw/zinc/90/09/57/572900957.db2.gz XSXQGHHQZANIIZ-UHFFFAOYSA-N 0 0 168.240 0.684 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)NCC 308173661 572902058 /nfs/dbraw/zinc/90/20/58/572902058.db2.gz CKRNKIKMINLGOJ-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=O)C(C)C 308179555 572904514 /nfs/dbraw/zinc/90/45/14/572904514.db2.gz XFORZHZNYLFKEI-ZETCQYMHSA-N 0 0 186.207 0.302 20 30 ACEDRN C#CC(=O)N(CC)CC(C)(C)O 86273733 572904563 /nfs/dbraw/zinc/90/45/63/572904563.db2.gz TUTLTYGDFGZSNQ-UHFFFAOYSA-N 0 0 169.224 0.239 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=O)C(C)C 308179554 572904701 /nfs/dbraw/zinc/90/47/01/572904701.db2.gz XFORZHZNYLFKEI-SSDOTTSWSA-N 0 0 186.207 0.302 20 30 ACEDRN C=CC[NH2+][C@@H](C)[C@H](C)C(=O)[O-] 86296811 572906395 /nfs/dbraw/zinc/90/63/95/572906395.db2.gz FVSYHIVDQAZLKJ-BQBZGAKWSA-N 0 0 157.213 0.871 20 30 ACEDRN C=CC[NH2+][C@H](C)[C@@H](C)C(=O)[O-] 86296806 572906743 /nfs/dbraw/zinc/90/67/43/572906743.db2.gz FVSYHIVDQAZLKJ-RNFRBKRXSA-N 0 0 157.213 0.871 20 30 ACEDRN C=CC[NH2+][C@H](C)[C@H](C)C(=O)[O-] 86296803 572907047 /nfs/dbraw/zinc/90/70/47/572907047.db2.gz FVSYHIVDQAZLKJ-NKWVEPMBSA-N 0 0 157.213 0.871 20 30 ACEDRN C=CCOCC[NH2+][C@@H](CC)C(=O)[O-] 308180880 572907676 /nfs/dbraw/zinc/90/76/76/572907676.db2.gz HCXYUAUCDPLZND-QMMMGPOBSA-N 0 0 187.239 0.642 20 30 ACEDRN C#CCCOC(=O)Cc1cc[nH]n1 308184946 572909693 /nfs/dbraw/zinc/90/96/93/572909693.db2.gz INEDQXALXCHOAQ-UHFFFAOYSA-N 0 0 178.191 0.519 20 30 ACEDRN C=C[C@H](COC)NC(=O)/C=C/C 307995712 572910618 /nfs/dbraw/zinc/91/06/18/572910618.db2.gz WCLNZKAVLZXBDX-YZCDNWJKSA-N 0 0 169.224 0.880 20 30 ACEDRN N#CC1(CNCc2c[nH]cn2)CC1 308182141 572911378 /nfs/dbraw/zinc/91/13/78/572911378.db2.gz HBFASBPVTFIFDO-UHFFFAOYSA-N 0 0 176.223 0.803 20 30 ACEDRN C#CCCCNC(=O)NCCF 308083317 572918074 /nfs/dbraw/zinc/91/80/74/572918074.db2.gz LFJNZUBVXRGRSE-UHFFFAOYSA-N 0 0 172.203 0.669 20 30 ACEDRN C=CCOCC[NH2+][C@@H](C)CC(=O)[O-] 308189960 572918622 /nfs/dbraw/zinc/91/86/22/572918622.db2.gz MWIYWQUFBRXRPW-QMMMGPOBSA-N 0 0 187.239 0.642 20 30 ACEDRN C#CCNC(=S)NCCCCC#N 308189642 572919520 /nfs/dbraw/zinc/91/95/20/572919520.db2.gz MQWPWNMMBGPQPA-UHFFFAOYSA-N 0 0 195.291 0.778 20 30 ACEDRN C=C(Cl)CN(CC)CC(N)=O 393485407 572920437 /nfs/dbraw/zinc/92/04/37/572920437.db2.gz OLEMDKKMGSRILV-UHFFFAOYSA-N 0 0 176.647 0.546 20 30 ACEDRN C=CCNC(=O)O[C@@H]1CCOC1 238069852 572920599 /nfs/dbraw/zinc/92/05/99/572920599.db2.gz OFMSVESCKXZUHG-SSDOTTSWSA-N 0 0 171.196 0.688 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C(F)F 308190181 572921521 /nfs/dbraw/zinc/92/15/21/572921521.db2.gz NCSPGBRLCYKDRP-LURJTMIESA-N 0 0 191.177 0.142 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C(F)F 308190182 572922045 /nfs/dbraw/zinc/92/20/45/572922045.db2.gz NCSPGBRLCYKDRP-ZCFIWIBFSA-N 0 0 191.177 0.142 20 30 ACEDRN C=CCNC(=O)O[C@H]1CCOC1 238069890 572922361 /nfs/dbraw/zinc/92/23/61/572922361.db2.gz OFMSVESCKXZUHG-ZETCQYMHSA-N 0 0 171.196 0.688 20 30 ACEDRN N#CCOC(=O)Cn1cc(Cl)cn1 308190255 572922510 /nfs/dbraw/zinc/92/25/10/572922510.db2.gz NIKMAPACRGXBSR-UHFFFAOYSA-N 0 0 199.597 0.603 20 30 ACEDRN C#CCCCNC(=O)N(C)OCC 308194628 572923386 /nfs/dbraw/zinc/92/33/86/572923386.db2.gz RCZFATYYNDIOSS-UHFFFAOYSA-N 0 0 184.239 0.993 20 30 ACEDRN C=CCOCC(=O)OCC(=O)CC 308194445 572923500 /nfs/dbraw/zinc/92/35/00/572923500.db2.gz PYEHADIFGVHPHK-UHFFFAOYSA-N 0 0 186.207 0.711 20 30 ACEDRN CC1(OCC(=O)NCC#N)CCC1 308193160 572924323 /nfs/dbraw/zinc/92/43/23/572924323.db2.gz PAOZTPDTDCZESL-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C#CCONC(=O)Cc1ccoc1 308193201 572924713 /nfs/dbraw/zinc/92/47/13/572924713.db2.gz PTMAKNIGDCPXTC-UHFFFAOYSA-N 0 0 179.175 0.503 20 30 ACEDRN C#CCCCCNC(=O)NCCO 308191182 572926253 /nfs/dbraw/zinc/92/62/53/572926253.db2.gz ODQNSTXXQAQXDC-UHFFFAOYSA-N 0 0 184.239 0.081 20 30 ACEDRN C#CCCOC(=O)c1csc(N)n1 308199298 572927149 /nfs/dbraw/zinc/92/71/49/572927149.db2.gz WLXSDZZINSEMHK-UHFFFAOYSA-N 0 0 196.231 0.905 20 30 ACEDRN C#CCCCNC(=O)c1cnco1 308198902 572927486 /nfs/dbraw/zinc/92/74/86/572927486.db2.gz WCMBUYUNFFKIOP-UHFFFAOYSA-N 0 0 178.191 0.818 20 30 ACEDRN Nc1ncc(C=NNC2CC2)cn1 308202079 572928448 /nfs/dbraw/zinc/92/84/48/572928448.db2.gz ZFSGJBOIVRCZJD-UHFFFAOYSA-N 0 0 177.211 0.145 20 30 ACEDRN C=CCc1c(O)n2nccc2[nH]c1=O 238089802 572928539 /nfs/dbraw/zinc/92/85/39/572928539.db2.gz QWMKFDPMSXOFCW-ZCFIWIBFSA-N 0 0 191.190 0.668 20 30 ACEDRN C#CCCOC(=O)CCC(C)=O 238091791 572929173 /nfs/dbraw/zinc/92/91/73/572929173.db2.gz MARLKZSISZATIX-UHFFFAOYSA-N 0 0 168.192 0.922 20 30 ACEDRN C#CCCCCNC(=S)NCC#C 308202129 572929390 /nfs/dbraw/zinc/92/93/90/572929390.db2.gz ZJWSKUZWAVEFFX-UHFFFAOYSA-N 0 0 194.303 0.887 20 30 ACEDRN C=CCCOC(=O)c1cnnn1C 308202730 572931815 /nfs/dbraw/zinc/93/18/15/572931815.db2.gz ZWIYTBJIOXWIHZ-UHFFFAOYSA-N 0 0 181.195 0.548 20 30 ACEDRN C=CC[N@@H+](CCCF)CC(=O)[O-] 88026186 572933261 /nfs/dbraw/zinc/93/32/61/572933261.db2.gz CBPFSJSPETUEKG-UHFFFAOYSA-N 0 0 175.203 0.919 20 30 ACEDRN C=CCNC(=O)CNC(=O)OCC 242879784 572933520 /nfs/dbraw/zinc/93/35/20/572933520.db2.gz GLCNNBZBEINBPF-UHFFFAOYSA-N 0 0 186.211 0.035 20 30 ACEDRN C=CCCC(=O)N[C@@H](CO)C1CC1 308195674 572938465 /nfs/dbraw/zinc/93/84/65/572938465.db2.gz SAPIKZCNLXHALK-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN N#CC1(NC(=O)CCCCO)CC1 308196463 572938985 /nfs/dbraw/zinc/93/89/85/572938985.db2.gz SOVGBENHGMLSSX-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN N#CCCCC(=O)Nn1cnnc1 308195666 572939256 /nfs/dbraw/zinc/93/92/56/572939256.db2.gz SALRVAVQRFIPEF-UHFFFAOYSA-N 0 0 179.183 0.042 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CC[C@@H](O)C1 235418434 572939544 /nfs/dbraw/zinc/93/95/44/572939544.db2.gz VYFUWVSSJFOXIG-IWSPIJDZSA-N 0 0 196.250 0.423 20 30 ACEDRN C=C(CC)COC(=O)[C@H](O)COC 308197203 572940299 /nfs/dbraw/zinc/94/02/99/572940299.db2.gz RYCSBFLKVNSCBM-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CC[C@@H](O)C1 235418539 572940532 /nfs/dbraw/zinc/94/05/32/572940532.db2.gz VYFUWVSSJFOXIG-HRDYMLBCSA-N 0 0 196.250 0.423 20 30 ACEDRN C#CCOCCC(=O)OCC(F)F 308197051 572940553 /nfs/dbraw/zinc/94/05/53/572940553.db2.gz TYGMMTIHNSAKIQ-UHFFFAOYSA-N 0 0 192.161 0.835 20 30 ACEDRN CC[C@H](C#N)NC(=O)C[C@H](C)OC 308209205 572941324 /nfs/dbraw/zinc/94/13/24/572941324.db2.gz FKHQGURHLGGGPM-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCCOC 308209199 572941219 /nfs/dbraw/zinc/94/12/19/572941219.db2.gz FJTXFPLNEDDFHT-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN OCCCON=C1CCCOCC1 308198567 572941254 /nfs/dbraw/zinc/94/12/54/572941254.db2.gz VPVWQUWPYWOESL-UHFFFAOYSA-N 0 0 187.239 0.942 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C[C@@H](C)OC 308209206 572941561 /nfs/dbraw/zinc/94/15/61/572941561.db2.gz FKHQGURHLGGGPM-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C[C@H](C)OC 308209207 572941961 /nfs/dbraw/zinc/94/19/61/572941961.db2.gz FKHQGURHLGGGPM-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCCOC 308209200 572942045 /nfs/dbraw/zinc/94/20/45/572942045.db2.gz FJTXFPLNEDDFHT-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN CC[C@H](C#N)NC(=O)C[C@@H](C)OC 308209204 572942249 /nfs/dbraw/zinc/94/22/49/572942249.db2.gz FKHQGURHLGGGPM-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN N#CC1(C(=O)OCCCO)CCC1 308198564 572942687 /nfs/dbraw/zinc/94/26/87/572942687.db2.gz VPSIMKIWWOVHBF-UHFFFAOYSA-N 0 0 183.207 0.606 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](CC)OC 308210717 572943165 /nfs/dbraw/zinc/94/31/65/572943165.db2.gz GGEUEHDSZAZIMM-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN COCC#CCOC(=O)C1CC1 308145114 572943257 /nfs/dbraw/zinc/94/32/57/572943257.db2.gz JOGIAPKMWCUXGZ-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN C#CCNC(=O)CC1(OC)CCC1 234583101 572944698 /nfs/dbraw/zinc/94/46/98/572944698.db2.gz DKXCUPHGPLQRKN-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C#C[C@@H](C)NC(=O)CO[C@H](C)CC 308208157 572945641 /nfs/dbraw/zinc/94/56/41/572945641.db2.gz DRMSRBKLEGZOJB-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN N#CCCCOC(=O)[C@@H]1CCOC1 308208143 572945902 /nfs/dbraw/zinc/94/59/02/572945902.db2.gz DQUIBCWNVIHNGO-MRVPVSSYSA-N 0 0 183.207 0.870 20 30 ACEDRN C#C[C@H](C)NC(=O)CO[C@H](C)CC 308208155 572946809 /nfs/dbraw/zinc/94/68/09/572946809.db2.gz DRMSRBKLEGZOJB-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C(F)F 235422086 572947073 /nfs/dbraw/zinc/94/70/73/572947073.db2.gz LFWAUUMBGZFRBD-SCSAIBSYSA-N 0 0 162.139 0.622 20 30 ACEDRN C#C[C@@H](C)NC(=O)CO[C@@H](C)CC 308208154 572947187 /nfs/dbraw/zinc/94/71/87/572947187.db2.gz DRMSRBKLEGZOJB-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN N#CCCCOC(=O)[C@H]1CCOC1 308208144 572947431 /nfs/dbraw/zinc/94/74/31/572947431.db2.gz DQUIBCWNVIHNGO-QMMMGPOBSA-N 0 0 183.207 0.870 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)c1cnccn1 235426245 572947518 /nfs/dbraw/zinc/94/75/18/572947518.db2.gz XHLXRVNMZPMRLM-SSDOTTSWSA-N 0 0 190.206 0.461 20 30 ACEDRN CC[C@H](C#N)C(=O)NCc1ccon1 88053213 572948101 /nfs/dbraw/zinc/94/81/01/572948101.db2.gz CDMYYUHXZQXZEM-SSDOTTSWSA-N 0 0 193.206 0.841 20 30 ACEDRN C=CCCC[NH2+]Cc1cnn(C)n1 308214658 572948490 /nfs/dbraw/zinc/94/84/90/572948490.db2.gz YSVWVRCXRTVFSH-UHFFFAOYSA-N 0 0 180.255 0.871 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCc1ccon1 88053211 572949105 /nfs/dbraw/zinc/94/91/05/572949105.db2.gz CDMYYUHXZQXZEM-ZETCQYMHSA-N 0 0 193.206 0.841 20 30 ACEDRN C#CCOCCNC(=O)CC1CC1 308213877 572949314 /nfs/dbraw/zinc/94/93/14/572949314.db2.gz HYISTIYKGKWKIW-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN N#CCCNC(=O)C1CCOCC1 58401605 572950263 /nfs/dbraw/zinc/95/02/63/572950263.db2.gz UWQNBQBFTVWNFC-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN Cc1nnc(CCC#N)o1 58517499 572953393 /nfs/dbraw/zinc/95/33/93/572953393.db2.gz URDHXLLRRJFXAP-UHFFFAOYSA-N 0 0 137.142 0.834 20 30 ACEDRN C=CC[N@H+]1CC[C@H](C)[C@H]1C(=O)[O-] 299909789 572980362 /nfs/dbraw/zinc/98/03/62/572980362.db2.gz KVJQPUNGXCCDSY-YUMQZZPRSA-N 0 0 169.224 0.967 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](C)[C@H]1C(=O)[O-] 299909788 572980422 /nfs/dbraw/zinc/98/04/22/572980422.db2.gz KVJQPUNGXCCDSY-SFYZADRCSA-N 0 0 169.224 0.967 20 30 ACEDRN C#CCC[NH+]1CCN(CCF)CC1 308215673 572992469 /nfs/dbraw/zinc/99/24/69/572992469.db2.gz JEKRWAGFZONEFG-UHFFFAOYSA-N 0 0 184.258 0.597 20 30 ACEDRN C=CCNC(=O)CNC(=O)C(C)C 242945791 572993364 /nfs/dbraw/zinc/99/33/64/572993364.db2.gz HEDWLPJWGYIRSC-UHFFFAOYSA-N 0 0 184.239 0.061 20 30 ACEDRN Cc1ccc(C(=O)NO)cc1C#N 306993970 572994436 /nfs/dbraw/zinc/99/44/36/572994436.db2.gz MFKHYFVBAJGUFT-UHFFFAOYSA-N 0 0 176.175 0.986 20 30 ACEDRN C#CCC(C)(C)C(=O)OC[C@@H](C)O 308217829 572995685 /nfs/dbraw/zinc/99/56/85/572995685.db2.gz AVUZUWBPWBMJSV-MRVPVSSYSA-N 0 0 184.235 0.960 20 30 ACEDRN C#CC(=O)N(CCCC)CCCO 308231828 573001934 /nfs/dbraw/zinc/00/19/34/573001934.db2.gz PBCUPIOIBKOPOJ-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN C#CCCOC(=O)[C@@](C)(O)C1CC1 308220764 573002956 /nfs/dbraw/zinc/00/29/56/573002956.db2.gz CAENQEZSOXSFGH-JTQLQIEISA-N 0 0 182.219 0.714 20 30 ACEDRN C#CC(=O)N(CCCC)CCOC 308231877 573003981 /nfs/dbraw/zinc/00/39/81/573003981.db2.gz PDQYFNIOOVGFHF-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C[C@@H](NC(=O)NCCC#N)C1CC1 308220451 573003608 /nfs/dbraw/zinc/00/36/08/573003608.db2.gz BVWDKSSEBABNBH-SSDOTTSWSA-N 0 0 181.239 0.998 20 30 ACEDRN COC[C@H](C)ON=C(N)[C@H](C)OC 308221464 573007861 /nfs/dbraw/zinc/00/78/61/573007861.db2.gz CRGICBRBSSOABR-BQBZGAKWSA-N 0 0 190.243 0.345 20 30 ACEDRN CN(CC#N)C(=O)c1csnn1 82367200 573008009 /nfs/dbraw/zinc/00/80/09/573008009.db2.gz SVISQPSLZBUONG-UHFFFAOYSA-N 0 0 182.208 0.134 20 30 ACEDRN COCC(C)=NNC1CCOCC1 308222387 573008066 /nfs/dbraw/zinc/00/80/66/573008066.db2.gz DBFPCQFQYOWVEM-UHFFFAOYSA-N 0 0 186.255 0.777 20 30 ACEDRN CN(CCC#N)C(=O)c1c[nH]cn1 308474630 573008876 /nfs/dbraw/zinc/00/88/76/573008876.db2.gz LNDXWETXSYKTAY-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CON=C(N)COc1ccccc1 308474791 573009160 /nfs/dbraw/zinc/00/91/60/573009160.db2.gz LQNOMJPUOOVNIZ-UHFFFAOYSA-N 0 0 180.207 0.984 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCC(C)(C)O 308174474 573009489 /nfs/dbraw/zinc/00/94/89/573009489.db2.gz HQPCTDIKASGIBJ-SSDOTTSWSA-N 0 0 188.223 0.238 20 30 ACEDRN COC[C@@H](C)ON=C(N)[C@@H](C)OC 308221469 573009501 /nfs/dbraw/zinc/00/95/01/573009501.db2.gz CRGICBRBSSOABR-RNFRBKRXSA-N 0 0 190.243 0.345 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)c1cn[nH]c1 233293005 573010072 /nfs/dbraw/zinc/01/00/72/573010072.db2.gz SAVZGILXCNEYRR-VIFPVBQESA-N 0 0 191.234 0.941 20 30 ACEDRN CC/C=C(\C)C(=O)NCC#CCO 308474697 573010504 /nfs/dbraw/zinc/01/05/04/573010504.db2.gz LNYHMXBZEQJWBN-RMKNXTFCSA-N 0 0 181.235 0.455 20 30 ACEDRN C=CCCC(=O)NCCN(C)OC 308474727 573010710 /nfs/dbraw/zinc/01/07/10/573010710.db2.gz LOJDUUZEKBEESU-UHFFFAOYSA-N 0 0 186.255 0.562 20 30 ACEDRN COC[C@H](C)ON=C(N)[C@@H](C)OC 308221467 573011213 /nfs/dbraw/zinc/01/12/13/573011213.db2.gz CRGICBRBSSOABR-NKWVEPMBSA-N 0 0 190.243 0.345 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC(C)(C)O 308474627 573011167 /nfs/dbraw/zinc/01/11/67/573011167.db2.gz LNAPRDHDLFGPIU-MRVPVSSYSA-N 0 0 183.251 0.675 20 30 ACEDRN C[C@H](CO)NN=Cc1cccnc1 308221502 573011184 /nfs/dbraw/zinc/01/11/84/573011184.db2.gz CHEWUVANILURIA-MRVPVSSYSA-N 0 0 179.223 0.386 20 30 ACEDRN C#CCNC(=O)/C=C\c1ccc[nH]1 308222332 573011790 /nfs/dbraw/zinc/01/17/90/573011790.db2.gz LVFKZSNDABQTLL-WAYWQWQTSA-N 0 0 174.203 0.777 20 30 ACEDRN COC[C@@H](C)ON=C(N)[C@H](C)OC 308221473 573011882 /nfs/dbraw/zinc/01/18/82/573011882.db2.gz CRGICBRBSSOABR-RQJHMYQMSA-N 0 0 190.243 0.345 20 30 ACEDRN C#CCNC(=O)N(C)C[C@@H](C)OC 308474789 573012290 /nfs/dbraw/zinc/01/22/90/573012290.db2.gz LQNNUQQPCFLONF-MRVPVSSYSA-N 0 0 184.239 0.296 20 30 ACEDRN CCN(CCC#N)Cc1cnn(C)n1 308474197 573012639 /nfs/dbraw/zinc/01/26/39/573012639.db2.gz IVSHDOGMBVJOEO-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN CCN(CC#N)C(=O)OCCOC 308223334 573012807 /nfs/dbraw/zinc/01/28/07/573012807.db2.gz MBTXXKVAJFQNQR-UHFFFAOYSA-N 0 0 186.211 0.615 20 30 ACEDRN C#CCNC(=O)N(C)C[C@H](C)OC 308474790 573013185 /nfs/dbraw/zinc/01/31/85/573013185.db2.gz LQNNUQQPCFLONF-QMMMGPOBSA-N 0 0 184.239 0.296 20 30 ACEDRN N#CCCCN1CCCNC(=O)C1 82382891 573017136 /nfs/dbraw/zinc/01/71/36/573017136.db2.gz KYOQVDFFGMOFNU-UHFFFAOYSA-N 0 0 181.239 0.112 20 30 ACEDRN CC#CC(=O)NCC(C)(C)C(=O)OC 308483282 573019461 /nfs/dbraw/zinc/01/94/61/573019461.db2.gz NRJHQCSDYPQLRD-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCN(C)C(=O)Cc1ccco1 308483116 573020190 /nfs/dbraw/zinc/02/01/90/573020190.db2.gz OBWSZHUMFDKRRM-UHFFFAOYSA-N 0 0 177.203 0.914 20 30 ACEDRN C#CCNC(=O)NCC[C@@H](O)CC 308225439 573020381 /nfs/dbraw/zinc/02/03/81/573020381.db2.gz MTCLYGBDXSVBCP-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN CON=CC(=O)N1C[C@H](C)C[C@@H]1C 308484914 573020572 /nfs/dbraw/zinc/02/05/72/573020572.db2.gz OROQMCIUGYILNQ-SFYZADRCSA-N 0 0 184.239 0.876 20 30 ACEDRN CCN(CC#N)C(=O)C[C@H](C)OC 308484972 573021254 /nfs/dbraw/zinc/02/12/54/573021254.db2.gz OSNYYMNVRSYLMJ-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN C#CCNC(=O)NCC[C@H](O)CC 308225437 573021595 /nfs/dbraw/zinc/02/15/95/573021595.db2.gz MTCLYGBDXSVBCP-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN COCCON=C(N)[C@H]1CCCO1 308484211 573021666 /nfs/dbraw/zinc/02/16/66/573021666.db2.gz OJKPVCJMCJTORM-SSDOTTSWSA-N 0 0 188.227 0.101 20 30 ACEDRN CON=CC(=O)N1C[C@@H](C)C[C@@H]1C 308484918 573021746 /nfs/dbraw/zinc/02/17/46/573021746.db2.gz OROQMCIUGYILNQ-YUMQZZPRSA-N 0 0 184.239 0.876 20 30 ACEDRN C=C(CO)C(=O)N(C)C[C@H](C)OC 308483054 573021918 /nfs/dbraw/zinc/02/19/18/573021918.db2.gz OAXMNFPTKDJAFQ-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN CON=CC(=O)N1C[C@H](C)C[C@H]1C 308484907 573022312 /nfs/dbraw/zinc/02/23/12/573022312.db2.gz OROQMCIUGYILNQ-HTQZYQBOSA-N 0 0 184.239 0.876 20 30 ACEDRN Cc1[nH]cnc1C=NN[C@H](C)CO 308227940 573023929 /nfs/dbraw/zinc/02/39/29/573023929.db2.gz FNZQPOGIGZGVQO-ZCFIWIBFSA-N 0 0 182.227 0.022 20 30 ACEDRN C#C[C@H](CC)NC(=O)COC(F)F 308228605 573024137 /nfs/dbraw/zinc/02/41/37/573024137.db2.gz NWFSBFLOJUNCGL-ZCFIWIBFSA-N 0 0 191.177 0.754 20 30 ACEDRN C#CCOCCC(=O)N(C)C1CC1 308478193 573024382 /nfs/dbraw/zinc/02/43/82/573024382.db2.gz MNDWVBMGGQQTRC-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C/C=C/C(=O)N[C@H](C)CC#N 82432602 573035359 /nfs/dbraw/zinc/03/53/59/573035359.db2.gz JLAJENLLVWAPLF-KGGZQZJCSA-N 0 0 152.197 0.981 20 30 ACEDRN C#CCNC(=O)/C=C\c1nccs1 308227985 573028314 /nfs/dbraw/zinc/02/83/14/573028314.db2.gz NRHUKDIZTZJDID-ARJAWSKDSA-N 0 0 192.243 0.906 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COC(F)F 308228604 573028451 /nfs/dbraw/zinc/02/84/51/573028451.db2.gz NWFSBFLOJUNCGL-LURJTMIESA-N 0 0 191.177 0.754 20 30 ACEDRN CN(CCC#N)C(=O)c1cnco1 259597265 573029126 /nfs/dbraw/zinc/02/91/26/573029126.db2.gz HMHFIQGENQSDDS-UHFFFAOYSA-N 0 0 179.179 0.660 20 30 ACEDRN C#CCOCCNC(=O)[C@@H]1C[C@@H]1C 308230397 573029554 /nfs/dbraw/zinc/02/95/54/573029554.db2.gz GIAANGLIRHOFHC-DTWKUNHWSA-N 0 0 181.235 0.408 20 30 ACEDRN Cc1nc(C#N)cc(-n2ccnc2)n1 306533405 573030690 /nfs/dbraw/zinc/03/06/90/573030690.db2.gz HTJJCSZPQAUXBY-UHFFFAOYSA-N 0 0 185.190 0.842 20 30 ACEDRN C#CCOCCNC(=O)[C@@H]1C[C@H]1C 308230410 573030510 /nfs/dbraw/zinc/03/05/10/573030510.db2.gz GIAANGLIRHOFHC-RKDXNWHRSA-N 0 0 181.235 0.408 20 30 ACEDRN C#CCOCCNC(=O)[C@H]1C[C@H]1C 308230392 573030654 /nfs/dbraw/zinc/03/06/54/573030654.db2.gz GIAANGLIRHOFHC-BDAKNGLRSA-N 0 0 181.235 0.408 20 30 ACEDRN N#Cc1ccnc(N[C@@H]2CC[C@H]2O)c1 307005334 573032253 /nfs/dbraw/zinc/03/22/53/573032253.db2.gz DQFFAQBKHSXIEC-RKDXNWHRSA-N 0 0 189.218 0.888 20 30 ACEDRN CC(=O)NCCCCC#N 82425031 573032493 /nfs/dbraw/zinc/03/24/93/573032493.db2.gz NIXKQRHFGWCZMQ-UHFFFAOYSA-N 0 0 140.186 0.816 20 30 ACEDRN CC#CC(=O)NC[C@H](O)CCC 233299305 573032594 /nfs/dbraw/zinc/03/25/94/573032594.db2.gz XZSGRCQSMNISEI-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)OCCC 308235249 573033362 /nfs/dbraw/zinc/03/33/62/573033362.db2.gz QOFWGCILNLEUJE-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CC[C@H](O)CNN=C(C)[C@@H](C)OC 308235242 573033697 /nfs/dbraw/zinc/03/36/97/573033697.db2.gz QNXHPDZURNCNHQ-BDAKNGLRSA-N 0 0 188.271 0.758 20 30 ACEDRN CC[C@H](C)OCC(=O)NCCC#N 308235283 573034129 /nfs/dbraw/zinc/03/41/29/573034129.db2.gz QPIAYMQBBAOGSH-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](C)OCC(=O)NCCC#N 308235280 573034672 /nfs/dbraw/zinc/03/46/72/573034672.db2.gz QPIAYMQBBAOGSH-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCON(C)c1ccc(C#N)nn1 306539069 573035009 /nfs/dbraw/zinc/03/50/09/573035009.db2.gz PSYXCFRQSKEMSS-UHFFFAOYSA-N 0 0 178.195 0.736 20 30 ACEDRN C/C=C/C(=O)N[C@@H](C)CC#N 82432601 573035164 /nfs/dbraw/zinc/03/51/64/573035164.db2.gz JLAJENLLVWAPLF-SDLBARTOSA-N 0 0 152.197 0.981 20 30 ACEDRN SCc1cncnc1 113864350 573036417 /nfs/dbraw/zinc/03/64/17/573036417.db2.gz DQEABWXWDXCLDQ-UHFFFAOYSA-N 0 0 126.184 0.906 20 30 ACEDRN C#CCCCC(=O)N1CC[C@@H](O)C1 308233296 573036984 /nfs/dbraw/zinc/03/69/84/573036984.db2.gz PUBXXMQLWHXVHM-SECBINFHSA-N 0 0 181.235 0.383 20 30 ACEDRN N#CCCN1CCN(CCF)CC1 308233041 573039848 /nfs/dbraw/zinc/03/98/48/573039848.db2.gz PSFGWDMISXOUOP-UHFFFAOYSA-N 0 0 185.246 0.487 20 30 ACEDRN C#CCNC(=O)N[C@@H](CC)COC 308237504 573040400 /nfs/dbraw/zinc/04/04/00/573040400.db2.gz RJTVJNDBXVODJD-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN N#CCNC(=O)Cc1cscn1 259599301 573041530 /nfs/dbraw/zinc/04/15/30/573041530.db2.gz HOSRAIXXHUIJQX-UHFFFAOYSA-N 0 0 181.220 0.325 20 30 ACEDRN C#CC(=O)N(CCO)CCCCC 308247510 573044208 /nfs/dbraw/zinc/04/42/08/573044208.db2.gz XRRGUGLRAUHLPN-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN COCCOC(=O)NCCCC#N 308247915 573043817 /nfs/dbraw/zinc/04/38/17/573043817.db2.gz YKECLNQOIACOMM-UHFFFAOYSA-N 0 0 186.211 0.663 20 30 ACEDRN C#CC(=O)NCC(=O)OCCCC 308247594 573044442 /nfs/dbraw/zinc/04/44/42/573044442.db2.gz XWCGUDOAKSJOBW-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CCNC(=O)COC(=O)CCC 308234282 573045208 /nfs/dbraw/zinc/04/52/08/573045208.db2.gz QGUQJRVTFVHRPS-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CC(=O)NCC(=O)OC(C)(C)C 308172088 573046200 /nfs/dbraw/zinc/04/62/00/573046200.db2.gz ZVUKXCVDIKGPAI-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN N#CCCNC(=O)C[C@H]1CCOC1 308248234 573047015 /nfs/dbraw/zinc/04/70/15/573047015.db2.gz ZARPDLVHNWUVTO-MRVPVSSYSA-N 0 0 182.223 0.443 20 30 ACEDRN N#CCCNC(=O)C[C@@H]1CCOC1 308248235 573048117 /nfs/dbraw/zinc/04/81/17/573048117.db2.gz ZARPDLVHNWUVTO-QMMMGPOBSA-N 0 0 182.223 0.443 20 30 ACEDRN C=CCCCC(=O)OCC(=O)NC 308249412 573050392 /nfs/dbraw/zinc/05/03/92/573050392.db2.gz DRHGQVXSOVWAGU-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCCC#N 308248746 573050451 /nfs/dbraw/zinc/05/04/51/573050451.db2.gz ZZPNGHDXKCASNL-MRVPVSSYSA-N 0 0 179.223 0.611 20 30 ACEDRN C=C(CO)C(=O)N(C)[C@H](C)C1CC1 308248803 573050879 /nfs/dbraw/zinc/05/08/79/573050879.db2.gz GSEAWSKVMFWRFQ-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN CN(C)C(=S)NN=Cc1ncc[nH]1 308249944 573051197 /nfs/dbraw/zinc/05/11/97/573051197.db2.gz DYCSHUXARAIUDV-UHFFFAOYSA-N 0 0 197.267 0.180 20 30 ACEDRN C=C(Cl)CN1CCO[C@@H](C#N)C1 82474161 573053060 /nfs/dbraw/zinc/05/30/60/573053060.db2.gz RZVNBFKBXHMMCH-QMMMGPOBSA-N 0 0 186.642 0.963 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=CSC 308250017 573053210 /nfs/dbraw/zinc/05/32/10/573053210.db2.gz FCWIENGOEUSROD-FCJGRKLLSA-N 0 0 198.247 0.318 20 30 ACEDRN N#CCOC(=O)C[C@@H]1CCCOC1 308248628 573053400 /nfs/dbraw/zinc/05/34/00/573053400.db2.gz ZTFCPHZXDPIQEM-QMMMGPOBSA-N 0 0 183.207 0.870 20 30 ACEDRN C/C=C/C(=O)N1CCO[C@@H](C#N)C1 82474080 573053490 /nfs/dbraw/zinc/05/34/90/573053490.db2.gz SAXXVXXMSIWJFE-SGJFDWMWSA-N 0 0 180.207 0.313 20 30 ACEDRN CC#CCCNC(=O)C[C@H](C)OC 308249495 573053848 /nfs/dbraw/zinc/05/38/48/573053848.db2.gz DVAFJANKLVJZAI-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN N#C[C@@H]1CN(C(=O)NC2CC2)CCO1 82474069 573054399 /nfs/dbraw/zinc/05/43/99/573054399.db2.gz YLILXBWSOCBPMM-MRVPVSSYSA-N 0 0 195.222 0.083 20 30 ACEDRN N#C[C@@H]1CN(C/C=C/Cl)CCO1 82474172 573055203 /nfs/dbraw/zinc/05/52/03/573055203.db2.gz SSZXQNLVRPVINO-FHKCNRDCSA-N 0 0 186.642 0.963 20 30 ACEDRN C=C(Cl)CN1CCO[C@H](C#N)C1 82474160 573055261 /nfs/dbraw/zinc/05/52/61/573055261.db2.gz RZVNBFKBXHMMCH-MRVPVSSYSA-N 0 0 186.642 0.963 20 30 ACEDRN N#C[C@H]1CN(C/C=C/Cl)CCO1 82474173 573056126 /nfs/dbraw/zinc/05/61/26/573056126.db2.gz SSZXQNLVRPVINO-CMLYIYFCSA-N 0 0 186.642 0.963 20 30 ACEDRN O=C(CCCc1ccccn1)NO 308240415 573056414 /nfs/dbraw/zinc/05/64/14/573056414.db2.gz SNMALRKIQCYDRL-UHFFFAOYSA-N 0 0 180.207 0.910 20 30 ACEDRN N#C[C@H]1CN(c2nccs2)CCO1 82473578 573056484 /nfs/dbraw/zinc/05/64/84/573056484.db2.gz IACRKCBGFLONIU-ZETCQYMHSA-N 0 0 195.247 0.872 20 30 ACEDRN C/C=C/C(=O)N1CCO[C@H](C#N)C1 82474079 573057091 /nfs/dbraw/zinc/05/70/91/573057091.db2.gz SAXXVXXMSIWJFE-UFUPEUMYSA-N 0 0 180.207 0.313 20 30 ACEDRN N#C[C@@H]1CN(c2nccs2)CCO1 82473577 573057321 /nfs/dbraw/zinc/05/73/21/573057321.db2.gz IACRKCBGFLONIU-SSDOTTSWSA-N 0 0 195.247 0.872 20 30 ACEDRN O=C(CCCCc1c[nH]nn1)NO 308239419 573057711 /nfs/dbraw/zinc/05/77/11/573057711.db2.gz SAPMYZHGAJNRQW-UHFFFAOYSA-N 0 0 184.199 0.023 20 30 ACEDRN CCCON=C(N)c1cnccn1 308240125 573058974 /nfs/dbraw/zinc/05/89/74/573058974.db2.gz SKBVZKRXACPPEP-UHFFFAOYSA-N 0 0 180.211 0.524 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COCC=C 308239418 573059146 /nfs/dbraw/zinc/05/91/46/573059146.db2.gz SAPKLFAGKPVKJN-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN CON=CC(=O)N1CCC(C)(C)C1 308488313 573059275 /nfs/dbraw/zinc/05/92/75/573059275.db2.gz QBTNWINTQOVASJ-UHFFFAOYSA-N 0 0 184.239 0.877 20 30 ACEDRN C#CCCOC(=O)C1(CC)COC1 308244368 573063886 /nfs/dbraw/zinc/06/38/86/573063886.db2.gz ULJGVOXRZOPKIB-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CC(=O)N[C@H](CCCC)COC 308244965 573066830 /nfs/dbraw/zinc/06/68/30/573066830.db2.gz UXQWFPYCXOWIGC-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN O=C(COCc1cccnc1)NO 308246044 573067172 /nfs/dbraw/zinc/06/71/72/573067172.db2.gz VTLRGFIPRMDUJI-UHFFFAOYSA-N 0 0 182.179 0.104 20 30 ACEDRN C#CCOCCC(=O)N(CC)OC 308488821 573067400 /nfs/dbraw/zinc/06/74/00/573067400.db2.gz QGBOCKLYJLISOA-UHFFFAOYSA-N 0 0 185.223 0.436 20 30 ACEDRN CCC1(CNC(=O)C=NOC)CC1 308245441 573067629 /nfs/dbraw/zinc/06/76/29/573067629.db2.gz VFFBSMFIDFETPJ-UHFFFAOYSA-N 0 0 184.239 0.925 20 30 ACEDRN C#CC(=O)N[C@@H](CCCC)COC 308244966 573067914 /nfs/dbraw/zinc/06/79/14/573067914.db2.gz UXQWFPYCXOWIGC-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CCN1C 82484995 573067946 /nfs/dbraw/zinc/06/79/46/573067946.db2.gz OUUFMTGUFFNGFV-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN CCN(CC#N)C(=O)c1cocn1 308245468 573069414 /nfs/dbraw/zinc/06/94/14/573069414.db2.gz VGTARGMPMXXEKU-UHFFFAOYSA-N 0 0 179.179 0.660 20 30 ACEDRN C=CCNC(=O)OCCF 104607521 573069672 /nfs/dbraw/zinc/06/96/72/573069672.db2.gz UVMOSOKNLIIQHN-UHFFFAOYSA-N 0 0 147.149 0.868 20 30 ACEDRN CCN(CC#N)Cc1cnccn1 308246066 573070131 /nfs/dbraw/zinc/07/01/31/573070131.db2.gz VUTATOZMYNNSOD-UHFFFAOYSA-N 0 0 176.223 0.822 20 30 ACEDRN CO[C@H](C)CC(=O)NC1(C#N)CC1 308253765 573071357 /nfs/dbraw/zinc/07/13/57/573071357.db2.gz HKSFTOIAGJADAA-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN C#CCCCC(=O)NCC[C@H](C)O 308254295 573071488 /nfs/dbraw/zinc/07/14/88/573071488.db2.gz JPCNFWUKJLYLCN-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CO[C@@H](C)CC(=O)NC1(C#N)CC1 308253767 573072656 /nfs/dbraw/zinc/07/26/56/573072656.db2.gz HKSFTOIAGJADAA-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN C#CCNC(=O)N(CC)CCOC 308490055 573073039 /nfs/dbraw/zinc/07/30/39/573073039.db2.gz QUNLRDYTRVTXJR-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN CC[C@](C)(C#N)C(=O)OC[C@@H](C)O 308250559 573073249 /nfs/dbraw/zinc/07/32/49/573073249.db2.gz AWAJZYPQYVEJBE-VXNVDRBHSA-N 0 0 185.223 0.850 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)OC[C@@H](C)O 308250545 573073503 /nfs/dbraw/zinc/07/35/03/573073503.db2.gz AWAJZYPQYVEJBE-APPZFPTMSA-N 0 0 185.223 0.850 20 30 ACEDRN CC[C@](C)(C#N)C(=O)OC[C@H](C)O 308250556 573073802 /nfs/dbraw/zinc/07/38/02/573073802.db2.gz AWAJZYPQYVEJBE-IONNQARKSA-N 0 0 185.223 0.850 20 30 ACEDRN COc1cc(C(=O)NO)ccc1F 88125224 573074621 /nfs/dbraw/zinc/07/46/21/573074621.db2.gz XRKBUMPZUUXKGT-UHFFFAOYSA-N 0 0 185.154 0.953 20 30 ACEDRN C#CCNC(=S)N(C)C[C@@H](C)C#N 308254300 573074844 /nfs/dbraw/zinc/07/48/44/573074844.db2.gz JPFDQPJFZGHREN-QMMMGPOBSA-N 0 0 195.291 0.586 20 30 ACEDRN CC[C@H](C)NN=Cc1cnc(N)nc1 308490216 573075175 /nfs/dbraw/zinc/07/51/75/573075175.db2.gz BJSQPFOASPJBBR-ZETCQYMHSA-N 0 0 193.254 0.781 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](CC)COC 308214934 573075632 /nfs/dbraw/zinc/07/56/32/573075632.db2.gz IPIYSCWZGKAPQL-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN OCCNN=Cc1cccc(F)c1 393497623 573075958 /nfs/dbraw/zinc/07/59/58/573075958.db2.gz XWAWNQRODNOPAT-UHFFFAOYSA-N 0 0 182.198 0.742 20 30 ACEDRN C#CCNC(=S)N(C)C[C@H](C)C#N 308254299 573076227 /nfs/dbraw/zinc/07/62/27/573076227.db2.gz JPFDQPJFZGHREN-MRVPVSSYSA-N 0 0 195.291 0.586 20 30 ACEDRN N#CCc1nc2ccccn2n1 107832177 573076362 /nfs/dbraw/zinc/07/63/62/573076362.db2.gz AYESZYHFHWVQPL-UHFFFAOYSA-N 0 0 158.164 0.795 20 30 ACEDRN CON(C)c1nccnc1C#N 306480743 573076409 /nfs/dbraw/zinc/07/64/09/573076409.db2.gz NIFIJAQUBTZXFV-UHFFFAOYSA-N 0 0 164.168 0.346 20 30 ACEDRN C#CCNC(=O)N[C@H](C)CCOC 308490593 573076411 /nfs/dbraw/zinc/07/64/11/573076411.db2.gz RAUANLUKWZYFNK-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN SCc1ncc[nH]1 104616943 573077820 /nfs/dbraw/zinc/07/78/20/573077820.db2.gz FQXRXTUXSODUFZ-UHFFFAOYSA-N 0 0 114.173 0.840 20 30 ACEDRN CON=CC(=O)NC1CC(F)(F)C1 308491979 573077704 /nfs/dbraw/zinc/07/77/04/573077704.db2.gz RRSAMKPGTTUPIH-UHFFFAOYSA-N 0 0 192.165 0.533 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)CCO 308251826 573078193 /nfs/dbraw/zinc/07/81/93/573078193.db2.gz HWJFAYGZSYGSSE-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1ccc(N)cn1 88138106 573078529 /nfs/dbraw/zinc/07/85/29/573078529.db2.gz WETSYOFDWUKABZ-LURJTMIESA-N 0 0 191.190 0.733 20 30 ACEDRN C[C@H](C#N)OC(=O)c1ccc(N)cn1 88138108 573078618 /nfs/dbraw/zinc/07/86/18/573078618.db2.gz WETSYOFDWUKABZ-ZCFIWIBFSA-N 0 0 191.190 0.733 20 30 ACEDRN C#CCONC(=O)CC[C@H](C)OC 308490586 573078958 /nfs/dbraw/zinc/07/89/58/573078958.db2.gz RAAUVSAHLLZPSJ-QMMMGPOBSA-N 0 0 185.223 0.483 20 30 ACEDRN CON=Cc1ccc(C(N)=O)cc1 308490579 573078989 /nfs/dbraw/zinc/07/89/89/573078989.db2.gz QZHFYLPHQBGPDY-UHFFFAOYSA-N 0 0 178.191 0.766 20 30 ACEDRN C#CCONC(=O)CC[C@@H](C)OC 308490585 573079389 /nfs/dbraw/zinc/07/93/89/573079389.db2.gz RAAUVSAHLLZPSJ-MRVPVSSYSA-N 0 0 185.223 0.483 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)CCO 308251825 573079606 /nfs/dbraw/zinc/07/96/06/573079606.db2.gz HWJFAYGZSYGSSE-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)CCOC 308490594 573080405 /nfs/dbraw/zinc/08/04/05/573080405.db2.gz RAUANLUKWZYFNK-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN COC(=O)NC1CCN(CC#N)CC1 82491341 573080581 /nfs/dbraw/zinc/08/05/81/573080581.db2.gz XGLHBEWNYCFZHC-UHFFFAOYSA-N 0 0 197.238 0.330 20 30 ACEDRN CCC(COC)N=Nc1nc[nH]n1 308251718 573080707 /nfs/dbraw/zinc/08/07/07/573080707.db2.gz BNPHDAYQTJFODU-UHFFFAOYSA-N 0 0 183.215 0.629 20 30 ACEDRN CS(=O)(=O)CCSCC#N 82514279 573081656 /nfs/dbraw/zinc/08/16/56/573081656.db2.gz PXUSGDZGYOTOLR-UHFFFAOYSA-N 0 0 179.266 0.288 20 30 ACEDRN C[C@H](C#N)SCCS(C)(=O)=O 82514278 573082027 /nfs/dbraw/zinc/08/20/27/573082027.db2.gz VOEMXYFRRVYKND-ZCFIWIBFSA-N 0 0 193.293 0.676 20 30 ACEDRN C#CCNC(=O)NC[C@](C)(O)CC 308252992 573083203 /nfs/dbraw/zinc/08/32/03/573083203.db2.gz CIGFXBYLDGROBX-SECBINFHSA-N 0 0 184.239 0.080 20 30 ACEDRN CC[C@@H](CNC(=O)C=NOC)OC 308497856 573083501 /nfs/dbraw/zinc/08/35/01/573083501.db2.gz UWYZSNQDKQLIKV-ZETCQYMHSA-N 0 0 188.227 0.160 20 30 ACEDRN C#CCOCCNC(=O)CCC=C 308252556 573083521 /nfs/dbraw/zinc/08/35/21/573083521.db2.gz GLFKGQDZDNKHJX-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN CN(C[C@H]1CCOC1)C(=O)CC#N 308497871 573084315 /nfs/dbraw/zinc/08/43/15/573084315.db2.gz UXXCGIHMCKEJRG-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN C=CCCC(=O)NCCOC(C)=O 308253493 573084637 /nfs/dbraw/zinc/08/46/37/573084637.db2.gz IZKDMVDBDMVKME-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN COC1CN(c2cc(C#N)cnn2)C1 306860395 573084671 /nfs/dbraw/zinc/08/46/71/573084671.db2.gz GAXGTOQTCVAJGT-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN CO[C@H](C(=O)NCCC#N)C1CC1 308252602 573085477 /nfs/dbraw/zinc/08/54/77/573085477.db2.gz GOXWKLGZIIOLMH-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN CC#CC(=O)N[C@H](COC)C1CC1 308252212 573085479 /nfs/dbraw/zinc/08/54/79/573085479.db2.gz GIZKXZYYDDTXFO-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CC(=O)N[C@@H](COC)C1CC1 308252213 573085674 /nfs/dbraw/zinc/08/56/74/573085674.db2.gz GIZKXZYYDDTXFO-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)NC1CC1 308253169 573085931 /nfs/dbraw/zinc/08/59/31/573085931.db2.gz IWHBVPJLCCXMES-MRVPVSSYSA-N 0 0 180.251 0.219 20 30 ACEDRN CNC(=O)CN(CCC#N)CC(C)C 49800780 573086628 /nfs/dbraw/zinc/08/66/28/573086628.db2.gz BPLRHJDURJYENS-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN C#CCNC(=O)NC[C@@](C)(O)CC 308252993 573086948 /nfs/dbraw/zinc/08/69/48/573086948.db2.gz CIGFXBYLDGROBX-VIFPVBQESA-N 0 0 184.239 0.080 20 30 ACEDRN CC[C@H](CNC(=O)C=NOC)OC 308497855 573087705 /nfs/dbraw/zinc/08/77/05/573087705.db2.gz UWYZSNQDKQLIKV-SSDOTTSWSA-N 0 0 188.227 0.160 20 30 ACEDRN Cc1cc(CNC[C@@H](C)C#N)[nH]n1 308260575 573088956 /nfs/dbraw/zinc/08/89/56/573088956.db2.gz NCLUBPPIATYUMH-ZETCQYMHSA-N 0 0 178.239 0.967 20 30 ACEDRN C/C=C\C(=O)N[C@@](C)(C#N)COC 308259898 573089037 /nfs/dbraw/zinc/08/90/37/573089037.db2.gz MAVHCPDRXFVRNH-WBSSQXGSSA-N 0 0 182.223 0.607 20 30 ACEDRN C/C=C/C(=O)N[C@](C)(C#N)COC 308259900 573089870 /nfs/dbraw/zinc/08/98/70/573089870.db2.gz MAVHCPDRXFVRNH-XNPJLODASA-N 0 0 182.223 0.607 20 30 ACEDRN C#CCCCC(=O)O[C@@H](C)C(N)=O 308259283 573090484 /nfs/dbraw/zinc/09/04/84/573090484.db2.gz MPCGZCOGNJQBLK-ZETCQYMHSA-N 0 0 183.207 0.207 20 30 ACEDRN COC(CN1CC(C)(C#N)C1)OC 308259694 573091646 /nfs/dbraw/zinc/09/16/46/573091646.db2.gz LTNHZGLGEHYUTO-UHFFFAOYSA-N 0 0 184.239 0.451 20 30 ACEDRN C#CCCCC(=O)O[C@H](C)C(N)=O 308259281 573091721 /nfs/dbraw/zinc/09/17/21/573091721.db2.gz MPCGZCOGNJQBLK-SSDOTTSWSA-N 0 0 183.207 0.207 20 30 ACEDRN C#CCN(C)CC(=O)N(C)C1CC1 308259805 573091730 /nfs/dbraw/zinc/09/17/30/573091730.db2.gz LWGWLZRCUUMCCQ-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN CC#CC(=O)N[C@@H](COC)C(C)C 308260343 573092092 /nfs/dbraw/zinc/09/20/92/573092092.db2.gz MCGBIPATHUTPHF-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN Cc1cc(CNC[C@H](C)C#N)[nH]n1 308260573 573092392 /nfs/dbraw/zinc/09/23/92/573092392.db2.gz NCLUBPPIATYUMH-SSDOTTSWSA-N 0 0 178.239 0.967 20 30 ACEDRN COCC(=O)OCC1(C#N)CCC1 308500724 573092956 /nfs/dbraw/zinc/09/29/56/573092956.db2.gz WPTVLQXBYQKTIH-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN CC#CC(=O)N[C@H](COC)C(C)C 308260340 573093266 /nfs/dbraw/zinc/09/32/66/573093266.db2.gz MCGBIPATHUTPHF-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCNC(=O)N[C@@H](C=C)COC 308255584 573094805 /nfs/dbraw/zinc/09/48/05/573094805.db2.gz IXLOQYIXQWUFIV-QMMMGPOBSA-N 0 0 182.223 0.120 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](OC)C1CC1 308255803 573094634 /nfs/dbraw/zinc/09/46/34/573094634.db2.gz JBDHJVUPTYIFRJ-VIFPVBQESA-N 0 0 181.235 0.503 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1cc[nH]n1 308254728 573095245 /nfs/dbraw/zinc/09/52/45/573095245.db2.gz JWKBSWRMKYLVCU-ZETCQYMHSA-N 0 0 177.211 0.493 20 30 ACEDRN C#CCNC(=O)N[C@H](C=C)COC 308255583 573095701 /nfs/dbraw/zinc/09/57/01/573095701.db2.gz IXLOQYIXQWUFIV-MRVPVSSYSA-N 0 0 182.223 0.120 20 30 ACEDRN N#CCC(=O)NCC1CCOCC1 82545611 573096265 /nfs/dbraw/zinc/09/62/65/573096265.db2.gz VHGQNELDJBQWGL-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)C(F)F 308254665 573096555 /nfs/dbraw/zinc/09/65/55/573096555.db2.gz IGGCNKDLPPAZGH-ZETCQYMHSA-N 0 0 192.165 0.296 20 30 ACEDRN C[C@@H](CO)COC(=O)CCCC#N 308254583 573096730 /nfs/dbraw/zinc/09/67/30/573096730.db2.gz JTWQMKURWAUARJ-QMMMGPOBSA-N 0 0 185.223 0.852 20 30 ACEDRN C[C@H](CO)COC(=O)CCCC#N 308254581 573096887 /nfs/dbraw/zinc/09/68/87/573096887.db2.gz JTWQMKURWAUARJ-MRVPVSSYSA-N 0 0 185.223 0.852 20 30 ACEDRN C#CCOCCOC(=O)[C@H]1C[C@@H]1C 308256261 573097040 /nfs/dbraw/zinc/09/70/40/573097040.db2.gz KSUSIHTVYMRBCE-IUCAKERBSA-N 0 0 182.219 0.835 20 30 ACEDRN C[C@H](C#N)CNN=Cc1cc[nH]n1 308254726 573097063 /nfs/dbraw/zinc/09/70/63/573097063.db2.gz JWKBSWRMKYLVCU-SSDOTTSWSA-N 0 0 177.211 0.493 20 30 ACEDRN C=C[C@H](CO)NC(=O)C[C@@H](C)OC 308255299 573097075 /nfs/dbraw/zinc/09/70/75/573097075.db2.gz ITHVKRSFYVUJSI-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN CO[C@H](C)C(=O)OCC1(C#N)CC1 308256351 573097127 /nfs/dbraw/zinc/09/71/27/573097127.db2.gz JRLOGNMUXOSNEA-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCN(C)C(=O)[C@H](OC)C1CC1 308255801 573097150 /nfs/dbraw/zinc/09/71/50/573097150.db2.gz JBDHJVUPTYIFRJ-SECBINFHSA-N 0 0 181.235 0.503 20 30 ACEDRN C=C[C@H](CO)NC(=O)C[C@H](C)OC 308255300 573097169 /nfs/dbraw/zinc/09/71/69/573097169.db2.gz ITHVKRSFYVUJSI-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN COCCCCON=C(N)CCO 308255298 573097190 /nfs/dbraw/zinc/09/71/90/573097190.db2.gz ITHSGCHNBNCIEL-UHFFFAOYSA-N 0 0 190.243 0.084 20 30 ACEDRN C#CCOCCOC(=O)[C@@H]1C[C@@H]1C 308256260 573098024 /nfs/dbraw/zinc/09/80/24/573098024.db2.gz KSUSIHTVYMRBCE-DTWKUNHWSA-N 0 0 182.219 0.835 20 30 ACEDRN C#CCN(C)C(=O)COCC1CC1 308501167 573098082 /nfs/dbraw/zinc/09/80/82/573098082.db2.gz WURTVPZBXIIQBD-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN COCC[C@H](C)ON=C(N)CCO 308501587 573098537 /nfs/dbraw/zinc/09/85/37/573098537.db2.gz XFLZHLQOOGICIT-ZETCQYMHSA-N 0 0 190.243 0.083 20 30 ACEDRN C#CCOCCOC(=O)[C@H]1C[C@H]1C 308256259 573098787 /nfs/dbraw/zinc/09/87/87/573098787.db2.gz KSUSIHTVYMRBCE-BDAKNGLRSA-N 0 0 182.219 0.835 20 30 ACEDRN COCCCOCC(=O)OCC#N 308501218 573099030 /nfs/dbraw/zinc/09/90/30/573099030.db2.gz WXSIIEJZTQNPLR-UHFFFAOYSA-N 0 0 187.195 0.106 20 30 ACEDRN C[C@H](C#N)OC(=O)Cc1cc[nH]n1 308256921 573101671 /nfs/dbraw/zinc/10/16/71/573101671.db2.gz LBVQDSCGNNRHIT-ZCFIWIBFSA-N 0 0 179.179 0.407 20 30 ACEDRN CON=CC(=O)N[C@@H]1CC[C@@H](C)C1 308495464 573101331 /nfs/dbraw/zinc/10/13/31/573101331.db2.gz TWAXDFLSULKNKJ-HTQZYQBOSA-N 0 0 184.239 0.923 20 30 ACEDRN CON=CC(=O)N[C@H]1CC[C@@H](C)C1 308495466 573101474 /nfs/dbraw/zinc/10/14/74/573101474.db2.gz TWAXDFLSULKNKJ-SFYZADRCSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CO[C@H](C)C1 308257797 573101627 /nfs/dbraw/zinc/10/16/27/573101627.db2.gz LWZHSSZPHVZEEL-BDAKNGLRSA-N 0 0 182.219 0.978 20 30 ACEDRN CNC(=O)CON=C(N)CC(C)C 308257944 573101843 /nfs/dbraw/zinc/10/18/43/573101843.db2.gz KUYOSERIFCCHID-UHFFFAOYSA-N 0 0 187.243 0.067 20 30 ACEDRN C[C@@H](C#N)OC(=O)Cn1cccn1 308257249 573101911 /nfs/dbraw/zinc/10/19/11/573101911.db2.gz LJHJFHYXFPMAMQ-ZETCQYMHSA-N 0 0 179.179 0.338 20 30 ACEDRN C[C@@H](C#N)OC(=O)Cc1cc[nH]n1 308256920 573102630 /nfs/dbraw/zinc/10/26/30/573102630.db2.gz LBVQDSCGNNRHIT-LURJTMIESA-N 0 0 179.179 0.407 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1ccco1 308257400 573103539 /nfs/dbraw/zinc/10/35/39/573103539.db2.gz KLSFOFAUKUTYBD-QMMMGPOBSA-N 0 0 180.207 0.992 20 30 ACEDRN CON=CC(=O)N[C@@H]1CC[C@H](C)C1 308495465 573103855 /nfs/dbraw/zinc/10/38/55/573103855.db2.gz TWAXDFLSULKNKJ-JGVFFNPUSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCCOC(=O)[C@H]1CO[C@H](C)C1 308257800 573103886 /nfs/dbraw/zinc/10/38/86/573103886.db2.gz LWZHSSZPHVZEEL-RKDXNWHRSA-N 0 0 182.219 0.978 20 30 ACEDRN CON=CC(=O)N[C@H]1CC[C@H](C)C1 308495467 573104079 /nfs/dbraw/zinc/10/40/79/573104079.db2.gz TWAXDFLSULKNKJ-YUMQZZPRSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCN(CC#CC)C(=O)C(F)F 308256417 573104309 /nfs/dbraw/zinc/10/43/09/573104309.db2.gz JTWSZPFMRHDBNX-UHFFFAOYSA-N 0 0 185.173 0.737 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1ccco1 308257399 573104377 /nfs/dbraw/zinc/10/43/77/573104377.db2.gz KLSFOFAUKUTYBD-MRVPVSSYSA-N 0 0 180.207 0.992 20 30 ACEDRN C=CCOCC(=O)O[C@@H](C)C(C)=O 308257007 573104762 /nfs/dbraw/zinc/10/47/62/573104762.db2.gz LGJUHTTYVYBBDR-QMMMGPOBSA-N 0 0 186.207 0.710 20 30 ACEDRN C=CCOCC(=O)O[C@H](C)C(C)=O 308257006 573104887 /nfs/dbraw/zinc/10/48/87/573104887.db2.gz LGJUHTTYVYBBDR-MRVPVSSYSA-N 0 0 186.207 0.710 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NCCF 308263268 573106262 /nfs/dbraw/zinc/10/62/62/573106262.db2.gz NUYWYUHYWZHUSC-ZETCQYMHSA-N 0 0 190.218 0.456 20 30 ACEDRN C=C[C@@H](COC)NCc1ncc[nH]1 308262917 573106269 /nfs/dbraw/zinc/10/62/69/573106269.db2.gz NOUBCCIMOCAZRM-QMMMGPOBSA-N 0 0 181.239 0.700 20 30 ACEDRN C#CC[N@H+](CC1CC1)[C@@H](C)C(=O)[O-] 308264014 573106301 /nfs/dbraw/zinc/10/63/01/573106301.db2.gz OVRWCSFLHVZDHK-QMMMGPOBSA-N 0 0 181.235 0.805 20 30 ACEDRN COCCCCNC(=O)C=NOC 308263299 573107492 /nfs/dbraw/zinc/10/74/92/573107492.db2.gz NVQDQOGBMCHRPK-UHFFFAOYSA-N 0 0 188.227 0.161 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](CO)C1CC1 308263024 573107904 /nfs/dbraw/zinc/10/79/04/573107904.db2.gz OGIOVAGKBHVAAX-HTRCEHHLSA-N 0 0 182.223 0.033 20 30 ACEDRN C[C@H](C#N)OCCn1ncsc1=O 308264103 573108165 /nfs/dbraw/zinc/10/81/65/573108165.db2.gz OYTVAEAERATCEJ-ZCFIWIBFSA-N 0 0 199.235 0.233 20 30 ACEDRN C#C[C@H](C)NC(=O)CO[C@@H](C)CC 308208156 573108218 /nfs/dbraw/zinc/10/82/18/573108218.db2.gz DRMSRBKLEGZOJB-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CC[N@H+](CC1CC1)[C@H](C)C(=O)[O-] 308264013 573108436 /nfs/dbraw/zinc/10/84/36/573108436.db2.gz OVRWCSFLHVZDHK-MRVPVSSYSA-N 0 0 181.235 0.805 20 30 ACEDRN C[C@@H](C#N)OCCn1ncsc1=O 308264102 573108746 /nfs/dbraw/zinc/10/87/46/573108746.db2.gz OYTVAEAERATCEJ-LURJTMIESA-N 0 0 199.235 0.233 20 30 ACEDRN CC(=O)NCCCN(C)CCC#N 308264276 573109773 /nfs/dbraw/zinc/10/97/73/573109773.db2.gz OIXGRQDKTHSUKT-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN C=C[C@H](COC)NC(=O)NCCF 308263267 573110705 /nfs/dbraw/zinc/11/07/05/573110705.db2.gz NUYWYUHYWZHUSC-SSDOTTSWSA-N 0 0 190.218 0.456 20 30 ACEDRN Cc1csc(C=NN[C@H](C)CO)n1 308264503 573112785 /nfs/dbraw/zinc/11/27/85/573112785.db2.gz PDBDDKXNOAFVNR-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN CC(CCO)=NOC[C@@H]1CCOC1 308264498 573112813 /nfs/dbraw/zinc/11/28/13/573112813.db2.gz PCTVSQOHFXLNKR-SECBINFHSA-N 0 0 187.239 0.798 20 30 ACEDRN CC(CCO)=NOC[C@H]1CCOC1 308264499 573112916 /nfs/dbraw/zinc/11/29/16/573112916.db2.gz PCTVSQOHFXLNKR-VIFPVBQESA-N 0 0 187.239 0.798 20 30 ACEDRN C=C[C@H](COC)NCc1csnn1 308267136 573116404 /nfs/dbraw/zinc/11/64/04/573116404.db2.gz QFDXZMQLILLLQA-SSDOTTSWSA-N 0 0 199.279 0.829 20 30 ACEDRN C=C[C@@H](COC)NCc1csnn1 308267140 573117532 /nfs/dbraw/zinc/11/75/32/573117532.db2.gz QFDXZMQLILLLQA-ZETCQYMHSA-N 0 0 199.279 0.829 20 30 ACEDRN N#CCCNC(=O)c1cnns1 88330052 573118570 /nfs/dbraw/zinc/11/85/70/573118570.db2.gz OCFREDVSTZRRFR-UHFFFAOYSA-N 0 0 182.208 0.182 20 30 ACEDRN C=C(CO)C(=O)N(C)[C@@H](C)C1CC1 308248805 573118806 /nfs/dbraw/zinc/11/88/06/573118806.db2.gz GSEAWSKVMFWRFQ-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN Cc1cc(C(=O)NCCC#N)n(C)n1 88329834 573118811 /nfs/dbraw/zinc/11/88/11/573118811.db2.gz ILSPJIWPWHYCPU-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN C[C@H](C(=O)NO)C(F)(F)F 144017961 573119527 /nfs/dbraw/zinc/11/95/27/573119527.db2.gz KUQGMRHMWXGTJB-UWTATZPHSA-N 0 0 157.091 0.690 20 30 ACEDRN CONC(=O)c1cc(C#N)oc1C 306852789 573120893 /nfs/dbraw/zinc/12/08/93/573120893.db2.gz SIENROPSMLYJCC-UHFFFAOYSA-N 0 0 180.163 0.751 20 30 ACEDRN C=CCNC(=O)CO[C@H]1CCOC1 308268975 573121302 /nfs/dbraw/zinc/12/13/02/573121302.db2.gz QZDNFEWUNHCLRF-QMMMGPOBSA-N 0 0 185.223 0.094 20 30 ACEDRN C=CCOCCNC(=O)C(C)(F)F 308274504 573121311 /nfs/dbraw/zinc/12/13/11/573121311.db2.gz URFSIKGSBDUDRR-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN C#CCN(CC#N)C[C@H]1CCCO1 308273912 573121615 /nfs/dbraw/zinc/12/16/15/573121615.db2.gz UOELCZWDQFZNKD-SNVBAGLBSA-N 0 0 178.235 0.624 20 30 ACEDRN C=CCNC(=S)NCc1ccon1 308274401 573121958 /nfs/dbraw/zinc/12/19/58/573121958.db2.gz UVUXAFKANSSSOX-UHFFFAOYSA-N 0 0 197.263 0.825 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)CCO 308268498 573122162 /nfs/dbraw/zinc/12/21/62/573122162.db2.gz QYDXHOPWORXSGF-JGVFFNPUSA-N 0 0 184.239 0.078 20 30 ACEDRN C[C@](O)(C=O)C(F)(F)F 85703204 573122247 /nfs/dbraw/zinc/12/22/47/573122247.db2.gz LSNASLNKABPJLR-VKHMYHEASA-N 0 0 142.076 0.499 20 30 ACEDRN C[C@@H](CO)NN=C1CCCOCC1 308274172 573122449 /nfs/dbraw/zinc/12/24/49/573122449.db2.gz UIMIYRJLUDYDMQ-QMMMGPOBSA-N 0 0 186.255 0.513 20 30 ACEDRN C[C@H](CO)NN=C1CCCOCC1 308274170 573122667 /nfs/dbraw/zinc/12/26/67/573122667.db2.gz UIMIYRJLUDYDMQ-MRVPVSSYSA-N 0 0 186.255 0.513 20 30 ACEDRN C=C(C)COC(=O)C1(CO)COC1 308274321 573122744 /nfs/dbraw/zinc/12/27/44/573122744.db2.gz UQRYDFUZDASANE-UHFFFAOYSA-N 0 0 186.207 0.115 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)CCO 308268497 573122789 /nfs/dbraw/zinc/12/27/89/573122789.db2.gz QYDXHOPWORXSGF-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN C=CCNC(=O)CO[C@@H]1CCOC1 308268974 573123226 /nfs/dbraw/zinc/12/32/26/573123226.db2.gz QZDNFEWUNHCLRF-MRVPVSSYSA-N 0 0 185.223 0.094 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C)CCO 308268500 573123792 /nfs/dbraw/zinc/12/37/92/573123792.db2.gz QYDXHOPWORXSGF-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN C#CCN(CC#N)C[C@@H]1CCCO1 308273906 573123944 /nfs/dbraw/zinc/12/39/44/573123944.db2.gz UOELCZWDQFZNKD-JTQLQIEISA-N 0 0 178.235 0.624 20 30 ACEDRN C#CC(=O)NCC(C)(C)C[C@H](C)O 308270017 573125451 /nfs/dbraw/zinc/12/54/51/573125451.db2.gz RNEHZDCQZHPKBL-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC(=O)NCC(C)(C)C[C@@H](C)O 308270016 573125598 /nfs/dbraw/zinc/12/55/98/573125598.db2.gz RNEHZDCQZHPKBL-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN COCC(=NNCCO)C(C)C 393503142 573125696 /nfs/dbraw/zinc/12/56/96/573125696.db2.gz VVSVRNMNVVRVGL-UHFFFAOYSA-N 0 0 174.244 0.227 20 30 ACEDRN C[C@](O)(CC(=O)OCC#N)C1CC1 308272501 573127949 /nfs/dbraw/zinc/12/79/49/573127949.db2.gz SSLBONYARQTERI-VIFPVBQESA-N 0 0 183.207 0.604 20 30 ACEDRN C#CCCCNC(=O)C[C@H](C)OC 308273326 573128323 /nfs/dbraw/zinc/12/83/23/573128323.db2.gz UCUMYMNWQAHGKP-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C[C@@](O)(CC(=O)OCC#N)C1CC1 308272500 573129653 /nfs/dbraw/zinc/12/96/53/573129653.db2.gz SSLBONYARQTERI-SECBINFHSA-N 0 0 183.207 0.604 20 30 ACEDRN C[C@H](C#N)OCCOC(=O)C1CC1 308272231 573130670 /nfs/dbraw/zinc/13/06/70/573130670.db2.gz SMOWEBKFEQCJEV-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@@H](C#N)OCCOC(=O)C1CC1 308272232 573130755 /nfs/dbraw/zinc/13/07/55/573130755.db2.gz SMOWEBKFEQCJEV-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCNC(=O)NCCC(C)(C)O 308271851 573130766 /nfs/dbraw/zinc/13/07/66/573130766.db2.gz SJAKCXKHYHERJA-UHFFFAOYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CCCCNC(=O)C[C@@H](C)OC 308273324 573131337 /nfs/dbraw/zinc/13/13/37/573131337.db2.gz UCUMYMNWQAHGKP-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H](C)OC 308277812 573132403 /nfs/dbraw/zinc/13/24/03/573132403.db2.gz WMLFZJPRGCDKFC-JGVFFNPUSA-N 0 0 187.239 0.339 20 30 ACEDRN C#C[C@H](C)OC(=O)Cc1cc[nH]n1 308279667 573132419 /nfs/dbraw/zinc/13/24/19/573132419.db2.gz WOFUTINWJFMEEE-ZETCQYMHSA-N 0 0 178.191 0.517 20 30 ACEDRN C#C[C@@H](C)OC(=O)Cc1cc[nH]n1 308279666 573133945 /nfs/dbraw/zinc/13/39/45/573133945.db2.gz WOFUTINWJFMEEE-SSDOTTSWSA-N 0 0 178.191 0.517 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@H](C)OC 308277819 573134097 /nfs/dbraw/zinc/13/40/97/573134097.db2.gz WMLFZJPRGCDKFC-YUMQZZPRSA-N 0 0 187.239 0.339 20 30 ACEDRN CN(CC#N)C(=O)C(=O)C(C)(C)C 308278295 573134328 /nfs/dbraw/zinc/13/43/28/573134328.db2.gz WSDQOJZLKNBQAH-UHFFFAOYSA-N 0 0 182.223 0.584 20 30 ACEDRN C=C[C@@H](COC)NC(=O)[C@@H](C)OC 308277815 573136249 /nfs/dbraw/zinc/13/62/49/573136249.db2.gz WMLFZJPRGCDKFC-SFYZADRCSA-N 0 0 187.239 0.339 20 30 ACEDRN Cc1sccc1C=NOCC(N)=O 393503845 573136421 /nfs/dbraw/zinc/13/64/21/573136421.db2.gz WCJWCIPAUIBCEB-UHFFFAOYSA-N 0 0 198.247 0.892 20 30 ACEDRN C=CCCC(=O)NN1CCCC1=O 308280178 573136746 /nfs/dbraw/zinc/13/67/46/573136746.db2.gz XLKBEPXQUCRLJS-UHFFFAOYSA-N 0 0 182.223 0.606 20 30 ACEDRN C#CCC(C)(C)C(=O)OC[C@H](C)O 308217831 573138089 /nfs/dbraw/zinc/13/80/89/573138089.db2.gz AVUZUWBPWBMJSV-QMMMGPOBSA-N 0 0 184.235 0.960 20 30 ACEDRN C=C(C)CNC(=O)CNC(=O)OC 308281285 573138389 /nfs/dbraw/zinc/13/83/89/573138389.db2.gz XYCXADKTYHMEPQ-UHFFFAOYSA-N 0 0 186.211 0.035 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cc[nH]n1 308280773 573138379 /nfs/dbraw/zinc/13/83/79/573138379.db2.gz WVWDORSLTUYSKG-ZCFIWIBFSA-N 0 0 182.227 0.104 20 30 ACEDRN C#CCNC(=O)NCCSCC=C 308280678 573138913 /nfs/dbraw/zinc/13/89/13/573138913.db2.gz XQTQRQUAKGXOJT-UHFFFAOYSA-N 0 0 198.291 0.838 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1cncs1 308280662 573138922 /nfs/dbraw/zinc/13/89/22/573138922.db2.gz XPYOYKCGTYZKBQ-SSDOTTSWSA-N 0 0 197.263 0.856 20 30 ACEDRN C=CCOCC(=O)O[C@@H](C)COC 308281176 573139085 /nfs/dbraw/zinc/13/90/85/573139085.db2.gz XTZHVMQDGDVYNQ-QMMMGPOBSA-N 0 0 188.223 0.767 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1cncs1 308280663 573139100 /nfs/dbraw/zinc/13/91/00/573139100.db2.gz XPYOYKCGTYZKBQ-ZETCQYMHSA-N 0 0 197.263 0.856 20 30 ACEDRN C#CCNC(=O)[C@H](C)[C@@H](C)COC 308276946 573141161 /nfs/dbraw/zinc/14/11/61/573141161.db2.gz WCDLPACWLGOQLX-DTWKUNHWSA-N 0 0 183.251 0.654 20 30 ACEDRN COCCON=C1C[C@@H](C)[N@H+](C)C1 308503019 573141623 /nfs/dbraw/zinc/14/16/23/573141623.db2.gz XVUKOHDXGINRIR-MRVPVSSYSA-N 0 0 186.255 0.729 20 30 ACEDRN COCCON=C1C[C@H](C)[N@H+](C)C1 308503020 573142465 /nfs/dbraw/zinc/14/24/65/573142465.db2.gz XVUKOHDXGINRIR-QMMMGPOBSA-N 0 0 186.255 0.729 20 30 ACEDRN C#CCNC(=O)[C@H](C)[C@H](C)COC 308276951 573143041 /nfs/dbraw/zinc/14/30/41/573143041.db2.gz WCDLPACWLGOQLX-RKDXNWHRSA-N 0 0 183.251 0.654 20 30 ACEDRN C#CCNC(=O)[C@@H](C)[C@H](C)COC 308276944 573143252 /nfs/dbraw/zinc/14/32/52/573143252.db2.gz WCDLPACWLGOQLX-BDAKNGLRSA-N 0 0 183.251 0.654 20 30 ACEDRN COC(=O)[C@@H]1CCC[C@H]1NCC#N 308503601 573143749 /nfs/dbraw/zinc/14/37/49/573143749.db2.gz YDNBEKRHCFHUCW-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C#CCNC(=O)[C@@H](C)[C@@H](C)COC 308276948 573144987 /nfs/dbraw/zinc/14/49/87/573144987.db2.gz WCDLPACWLGOQLX-IUCAKERBSA-N 0 0 183.251 0.654 20 30 ACEDRN C=CCN(C)C(=O)[C@]1(F)CCOC1 308502523 573145554 /nfs/dbraw/zinc/14/55/54/573145554.db2.gz XORDUXDXLUYJOG-VIFPVBQESA-N 0 0 187.214 0.759 20 30 ACEDRN N#Cc1ccc(N[C@@H]2CC[C@H]2O)nc1 306391658 573145563 /nfs/dbraw/zinc/14/55/63/573145563.db2.gz FAFHQVYYTUCYAU-RKDXNWHRSA-N 0 0 189.218 0.888 20 30 ACEDRN COC(=O)[C@H]1CCC[C@@H]1NCC#N 308503614 573147087 /nfs/dbraw/zinc/14/70/87/573147087.db2.gz YDNBEKRHCFHUCW-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](CO)NN=C1C[C@@H](C)N(C)C1 308287698 573147320 /nfs/dbraw/zinc/14/73/20/573147320.db2.gz ZTXXRAMKEHVZSL-HTQZYQBOSA-N 0 0 185.271 0.037 20 30 ACEDRN C#CCNC(=O)[C@H](C)OC(=O)CC 308288024 573147339 /nfs/dbraw/zinc/14/73/39/573147339.db2.gz FGQHGVASQJSMAQ-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN CCOCC(=O)OCC1(C#N)CC1 308288082 573147386 /nfs/dbraw/zinc/14/73/86/573147386.db2.gz BTOGYQJPXWDMMI-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN N#CCCNC(=O)c1cncc(O)c1 82651585 573147582 /nfs/dbraw/zinc/14/75/82/573147582.db2.gz GCFGZCXABIUVEK-UHFFFAOYSA-N 0 0 191.190 0.431 20 30 ACEDRN CON=CC(=O)NCC(C)(C)OC 308287402 573147997 /nfs/dbraw/zinc/14/79/97/573147997.db2.gz CMKPREQNUCWILE-UHFFFAOYSA-N 0 0 188.227 0.160 20 30 ACEDRN C#CCONC(=O)C[C@@H]1CCCO1 308504061 573148068 /nfs/dbraw/zinc/14/80/68/573148068.db2.gz YHKPXLYGWOFODI-QMMMGPOBSA-N 0 0 183.207 0.237 20 30 ACEDRN CCOCC(=O)OCC#CCOC 308288186 573149053 /nfs/dbraw/zinc/14/90/53/573149053.db2.gz BURDZOAXQCOGKF-UHFFFAOYSA-N 0 0 186.207 0.216 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](CC)CO 308287751 573149412 /nfs/dbraw/zinc/14/94/12/573149412.db2.gz CSGBULWCUNWWAP-SECBINFHSA-N 0 0 183.251 0.487 20 30 ACEDRN C#CCONC(=O)C[C@H]1CCCO1 308504054 573149638 /nfs/dbraw/zinc/14/96/38/573149638.db2.gz YHKPXLYGWOFODI-MRVPVSSYSA-N 0 0 183.207 0.237 20 30 ACEDRN C[C@H]1CC(=NN[C@H](C)CO)CN1C 308287708 573149751 /nfs/dbraw/zinc/14/97/51/573149751.db2.gz ZTXXRAMKEHVZSL-SFYZADRCSA-N 0 0 185.271 0.037 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](CC)CO 308287752 573149858 /nfs/dbraw/zinc/14/98/58/573149858.db2.gz CSGBULWCUNWWAP-VIFPVBQESA-N 0 0 183.251 0.487 20 30 ACEDRN C[C@@H](CO)NN=C1C[C@H](C)N(C)C1 308287712 573149905 /nfs/dbraw/zinc/14/99/05/573149905.db2.gz ZTXXRAMKEHVZSL-YUMQZZPRSA-N 0 0 185.271 0.037 20 30 ACEDRN C#CCOC(=O)[C@H](C(C)C)[NH+](C)C 308287805 573150151 /nfs/dbraw/zinc/15/01/51/573150151.db2.gz ZVDJSMMNUDCUPY-VIFPVBQESA-N 0 0 183.251 0.749 20 30 ACEDRN CC#CC(=O)NCCCC(=O)OC 308283893 573154340 /nfs/dbraw/zinc/15/43/40/573154340.db2.gz ZKXRRRZIBCPYJG-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)COC 308281871 573154415 /nfs/dbraw/zinc/15/44/15/573154415.db2.gz YEGZLUGPOGIBRU-MRVPVSSYSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCN(C)C(=O)NCCCOC 308506494 573154870 /nfs/dbraw/zinc/15/48/70/573154870.db2.gz ZJOJSFWERFFSAT-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN C#CCOC(=O)C1(CCOC)CC1 308282449 573155430 /nfs/dbraw/zinc/15/54/30/573155430.db2.gz YLLRYXQUNKTDPD-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](CC)CO 308283815 573155567 /nfs/dbraw/zinc/15/55/67/573155567.db2.gz ZGPJTJSRWHZTNY-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)OCCO 308282382 573155944 /nfs/dbraw/zinc/15/59/44/573155944.db2.gz XOAORNZMHBLBNX-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)COC 308281873 573156042 /nfs/dbraw/zinc/15/60/42/573156042.db2.gz YEGZLUGPOGIBRU-QMMMGPOBSA-N 0 0 183.251 0.797 20 30 ACEDRN COCCON=Cc1cncn1C 308505624 573156079 /nfs/dbraw/zinc/15/60/79/573156079.db2.gz ZAHJSSJEJWSWPG-UHFFFAOYSA-N 0 0 183.211 0.417 20 30 ACEDRN COCCON=C(C)c1ncc[nH]1 308505650 573156301 /nfs/dbraw/zinc/15/63/01/573156301.db2.gz ZBLUNSDOSCMDKX-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C#CCN(CC#N)Cc1ccon1 308284269 573157672 /nfs/dbraw/zinc/15/76/72/573157672.db2.gz ZQRHQOGZMQBGDQ-UHFFFAOYSA-N 0 0 175.191 0.633 20 30 ACEDRN C#CCCOC(=O)[C@H](C)NC(C)=O 308285030 573160400 /nfs/dbraw/zinc/16/04/00/573160400.db2.gz YPWYCPJEWHPNGD-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCOC(=O)[C@@H](C)NC(=O)CC 308285789 573160415 /nfs/dbraw/zinc/16/04/15/573160415.db2.gz DGLCAFPPVIBSPP-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN C=CCCON1C(=O)N[C@@H](C)C1=O 308285945 573161089 /nfs/dbraw/zinc/16/10/89/573161089.db2.gz DKPJULGFFPCMJI-LURJTMIESA-N 0 0 184.195 0.434 20 30 ACEDRN COCCN(C)N=Cc1ncc[nH]1 308285212 573161668 /nfs/dbraw/zinc/16/16/68/573161668.db2.gz BMDALBYXVNKCRL-UHFFFAOYSA-N 0 0 182.227 0.322 20 30 ACEDRN COC/C=C/C(=O)N[C@H](C)CC#N 308507306 573162010 /nfs/dbraw/zinc/16/20/10/573162010.db2.gz ZWSYSYNTDGDZGH-MPJRPATESA-N 0 0 182.223 0.607 20 30 ACEDRN C=C(C)CN1CCOC[C@H]1C(=O)OC 133101645 573162117 /nfs/dbraw/zinc/16/21/17/573162117.db2.gz VAFFNQNJBAHUFY-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN C#CCOC(=O)[C@H](C)NC(=O)CC 308285790 573162313 /nfs/dbraw/zinc/16/23/13/573162313.db2.gz DGLCAFPPVIBSPP-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cccc(=O)[nH]1 235505938 573162337 /nfs/dbraw/zinc/16/23/37/573162337.db2.gz ZALVDLNCQHDZRI-ZETCQYMHSA-N 0 0 190.202 0.126 20 30 ACEDRN COC/C=C/C(=O)N[C@@H](C)CC#N 308507307 573162393 /nfs/dbraw/zinc/16/23/93/573162393.db2.gz ZWSYSYNTDGDZGH-RTMURIBGSA-N 0 0 182.223 0.607 20 30 ACEDRN C#CCCCNC(=O)C1(C)COC1 308285775 573162696 /nfs/dbraw/zinc/16/26/96/573162696.db2.gz DEOPWJJBHQHVMZ-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN COC/C=C\C(=O)N[C@@H](C)CC#N 308507309 573162972 /nfs/dbraw/zinc/16/29/72/573162972.db2.gz ZWSYSYNTDGDZGH-VEMNSZJBSA-N 0 0 182.223 0.607 20 30 ACEDRN C=CCCCn1nnnc1[C@H](C)O 308285171 573163355 /nfs/dbraw/zinc/16/33/55/573163355.db2.gz YRTJCKQSKXOADU-ZETCQYMHSA-N 0 0 182.227 0.693 20 30 ACEDRN C=CCCCn1nnnc1[C@@H](C)O 308285170 573163688 /nfs/dbraw/zinc/16/36/88/573163688.db2.gz YRTJCKQSKXOADU-SSDOTTSWSA-N 0 0 182.227 0.693 20 30 ACEDRN N/C(=N/O)c1cncs1 82707691 573164422 /nfs/dbraw/zinc/16/44/22/573164422.db2.gz IGFMLVGRROSADX-UHFFFAOYSA-N 0 0 143.171 0.238 20 30 ACEDRN CCOCCON=C(N)[C@H](C)OC 308290382 573164690 /nfs/dbraw/zinc/16/46/90/573164690.db2.gz DOGMCCSFPQXDFI-ZETCQYMHSA-N 0 0 190.243 0.347 20 30 ACEDRN C[C@@H](CC#N)NCc1cnn(C)n1 388684790 573164760 /nfs/dbraw/zinc/16/47/60/573164760.db2.gz JLAKYDBBIRJCPU-ZETCQYMHSA-N 0 0 179.227 0.207 20 30 ACEDRN C=C[C@@H](COC)NC(=O)NOCC 308289950 573164787 /nfs/dbraw/zinc/16/47/87/573164787.db2.gz DFCMHFJIXPVVHN-ZETCQYMHSA-N 0 0 188.227 0.438 20 30 ACEDRN C=CCOCCNc1cc(N)ncn1 308513089 573164853 /nfs/dbraw/zinc/16/48/53/573164853.db2.gz CYAMEIBFJRNRRH-UHFFFAOYSA-N 0 0 194.238 0.673 20 30 ACEDRN COCC(=NNC[C@H](C)O)C1CC1 393506142 573166296 /nfs/dbraw/zinc/16/62/96/573166296.db2.gz XDLUYLWAKQNWCM-ZETCQYMHSA-N 0 0 186.255 0.369 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](O)C(C)C 308265855 573166009 /nfs/dbraw/zinc/16/60/09/573166009.db2.gz PTKBEKOVVBILAW-BDAKNGLRSA-N 0 0 183.251 0.483 20 30 ACEDRN CNC(=O)C1(C#N)CCC1 82730586 573167059 /nfs/dbraw/zinc/16/70/59/573167059.db2.gz REYUCQRXXOMFDJ-UHFFFAOYSA-N 0 0 138.170 0.426 20 30 ACEDRN C#CCNC(=O)C1(C#N)CCC1 82730583 573167713 /nfs/dbraw/zinc/16/77/13/573167713.db2.gz UVWIDHABQRRDLC-UHFFFAOYSA-N 0 0 162.192 0.430 20 30 ACEDRN C=C[C@H](N[C@@H](CO)C1CC1)C(=O)OC 308512593 573167725 /nfs/dbraw/zinc/16/77/25/573167725.db2.gz LLPHASJZHWEMQT-IUCAKERBSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](COC)NC(=O)NOCC 308289949 573167833 /nfs/dbraw/zinc/16/78/33/573167833.db2.gz DFCMHFJIXPVVHN-SSDOTTSWSA-N 0 0 188.227 0.438 20 30 ACEDRN N/C(=N/O)c1cscn1 82707718 573167946 /nfs/dbraw/zinc/16/79/46/573167946.db2.gz BRKDONHOSNVLSH-UHFFFAOYSA-N 0 0 143.171 0.238 20 30 ACEDRN C=CCCC(=O)OCCO 115171758 573169401 /nfs/dbraw/zinc/16/94/01/573169401.db2.gz XYRWNTLBRZMXOD-UHFFFAOYSA-N 0 0 144.170 0.488 20 30 ACEDRN C=C[C@@H](N[C@@H](CO)C1CC1)C(=O)OC 308512591 573169019 /nfs/dbraw/zinc/16/90/19/573169019.db2.gz LLPHASJZHWEMQT-BDAKNGLRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](N[C@H](CO)C1CC1)C(=O)OC 308512594 573169143 /nfs/dbraw/zinc/16/91/43/573169143.db2.gz LLPHASJZHWEMQT-RKDXNWHRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)OCCC[C@H](C)O 308291916 573170485 /nfs/dbraw/zinc/17/04/85/573170485.db2.gz KUPWMSVHTYLXHM-YUMQZZPRSA-N 0 0 188.223 0.238 20 30 ACEDRN C=C[C@H](O)C(=O)OCC1(C#N)CC1 308290867 573170526 /nfs/dbraw/zinc/17/05/26/573170526.db2.gz HOHKOLPGICOOET-ZETCQYMHSA-N 0 0 181.191 0.380 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCCCO 308291844 573170621 /nfs/dbraw/zinc/17/06/21/573170621.db2.gz KFPRNHRKPXXMTF-QMMMGPOBSA-N 0 0 188.223 0.239 20 30 ACEDRN C#CCNC(=O)NOCCC1CC1 308290912 573170941 /nfs/dbraw/zinc/17/09/41/573170941.db2.gz HWISFEMWACCUKM-UHFFFAOYSA-N 0 0 182.223 0.651 20 30 ACEDRN C=CCCNc1nn(C)cc1C(N)=O 308508132 573171492 /nfs/dbraw/zinc/17/14/92/573171492.db2.gz HGHXGXOSNZTMCR-UHFFFAOYSA-N 0 0 194.238 0.507 20 30 ACEDRN C=C[C@H](O)C(=O)OCCC[C@@H](C)O 308291915 573172007 /nfs/dbraw/zinc/17/20/07/573172007.db2.gz KUPWMSVHTYLXHM-SFYZADRCSA-N 0 0 188.223 0.238 20 30 ACEDRN Cn1cc(CNCC2(C#N)CC2)nn1 308508857 573172228 /nfs/dbraw/zinc/17/22/28/573172228.db2.gz HTNMDOYZMRUVLF-UHFFFAOYSA-N 0 0 191.238 0.208 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCC[C@H](C)O 308291914 573172259 /nfs/dbraw/zinc/17/22/59/573172259.db2.gz KUPWMSVHTYLXHM-JGVFFNPUSA-N 0 0 188.223 0.238 20 30 ACEDRN C#CCNC(=O)CCc1cncs1 308290540 573172650 /nfs/dbraw/zinc/17/26/50/573172650.db2.gz HEMLWEGITWVUQM-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCCCO 308291843 573172664 /nfs/dbraw/zinc/17/26/64/573172664.db2.gz KFPRNHRKPXXMTF-MRVPVSSYSA-N 0 0 188.223 0.239 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC1(C#N)CC1 308290865 573173192 /nfs/dbraw/zinc/17/31/92/573173192.db2.gz HOHKOLPGICOOET-SSDOTTSWSA-N 0 0 181.191 0.380 20 30 ACEDRN N#Cc1ccn(CC2OCCO2)c1 306566373 573174941 /nfs/dbraw/zinc/17/49/41/573174941.db2.gz ZKYXQNDWUWPRCA-UHFFFAOYSA-N 0 0 178.191 0.733 20 30 ACEDRN CC[C@H](C)[C@H](NCCC#N)C(N)=O 308292420 573175434 /nfs/dbraw/zinc/17/54/34/573175434.db2.gz HZZMVBSZEIAGKO-YUMQZZPRSA-N 0 0 183.255 0.390 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCOCC 308293976 573175539 /nfs/dbraw/zinc/17/55/39/573175539.db2.gz PSWIVXXHZYFTFK-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN C=CCNC(=O)[C@H](C)OC(=O)CC 308292365 573175960 /nfs/dbraw/zinc/17/59/60/573175960.db2.gz HYGQOWIRXBZHCB-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN CCON(C)C(=O)NC[C@@H](C)C#N 308292872 573177105 /nfs/dbraw/zinc/17/71/05/573177105.db2.gz GBPPGRKPUFHMJK-ZETCQYMHSA-N 0 0 185.227 0.739 20 30 ACEDRN N#CCCNC(=O)c1cnc[nH]1 306562560 573177347 /nfs/dbraw/zinc/17/73/47/573177347.db2.gz UHSDGIVBQNGIMC-UHFFFAOYSA-N 0 0 164.168 0.053 20 30 ACEDRN CCn1ncn(N=CC2CC2)c1=O 308292758 573177897 /nfs/dbraw/zinc/17/78/97/573177897.db2.gz MVICDQXWTYBIKP-UHFFFAOYSA-N 0 0 180.211 0.309 20 30 ACEDRN CCON(C)C(=O)NC[C@H](C)C#N 308292871 573177983 /nfs/dbraw/zinc/17/79/83/573177983.db2.gz GBPPGRKPUFHMJK-SSDOTTSWSA-N 0 0 185.227 0.739 20 30 ACEDRN CSC1(C=Nn2cn[nH]c2=O)CC1 308293626 573178390 /nfs/dbraw/zinc/17/83/90/573178390.db2.gz GSOXNFCHTJVJCI-UHFFFAOYSA-N 0 0 198.251 0.301 20 30 ACEDRN C=CCNC(=O)[C@@H](C)OC(=O)CC 308292364 573178524 /nfs/dbraw/zinc/17/85/24/573178524.db2.gz HYGQOWIRXBZHCB-SSDOTTSWSA-N 0 0 185.223 0.630 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCOCC 308293977 573179502 /nfs/dbraw/zinc/17/95/02/573179502.db2.gz PSWIVXXHZYFTFK-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN C#CCNC(=O)CCCC(=O)OC 308256359 573181015 /nfs/dbraw/zinc/18/10/15/573181015.db2.gz JRTJIBRSPCYDAC-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1cscn1 308295621 573181340 /nfs/dbraw/zinc/18/13/40/573181340.db2.gz UQTYYXZPRHFJGA-ZETCQYMHSA-N 0 0 199.231 0.733 20 30 ACEDRN C#CCOCCNC(=O)/C=C/SC 308296098 573181454 /nfs/dbraw/zinc/18/14/54/573181454.db2.gz IEBBCUIVZRRXKA-XBXARRHUSA-N 0 0 199.275 0.629 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1cscn1 308295620 573181471 /nfs/dbraw/zinc/18/14/71/573181471.db2.gz UQTYYXZPRHFJGA-SSDOTTSWSA-N 0 0 199.231 0.733 20 30 ACEDRN C[C@@H](C#N)CNCc1cnn(C)n1 308297877 573186052 /nfs/dbraw/zinc/18/60/52/573186052.db2.gz XRRVGTOLPGKHJE-ZETCQYMHSA-N 0 0 179.227 0.064 20 30 ACEDRN C=CCOC(=O)c1cnc(C)nc1N 308514272 573187255 /nfs/dbraw/zinc/18/72/55/573187255.db2.gz MDAAPATYASWLLH-UHFFFAOYSA-N 0 0 193.206 0.710 20 30 ACEDRN C=CCC(C)(C)C(=O)OCC(N)=O 308299182 573187782 /nfs/dbraw/zinc/18/77/82/573187782.db2.gz ZQRIACXEUARSHP-UHFFFAOYSA-N 0 0 185.223 0.617 20 30 ACEDRN C[C@H](C#N)CNCc1cnn(C)n1 308297874 573189663 /nfs/dbraw/zinc/18/96/63/573189663.db2.gz XRRVGTOLPGKHJE-SSDOTTSWSA-N 0 0 179.227 0.064 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1ccno1 308298724 573189912 /nfs/dbraw/zinc/18/99/12/573189912.db2.gz YYHWCPBVBCVDSO-ZETCQYMHSA-N 0 0 183.163 0.265 20 30 ACEDRN C/C=C/C(=O)NC[C@H](C)C#N 82776872 573190018 /nfs/dbraw/zinc/19/00/18/573190018.db2.gz IPXHOQQINIZQFJ-KGGZQZJCSA-N 0 0 152.197 0.838 20 30 ACEDRN C/C=C/C(=O)NC[C@@H](C)C#N 82776871 573191086 /nfs/dbraw/zinc/19/10/86/573191086.db2.gz IPXHOQQINIZQFJ-SDLBARTOSA-N 0 0 152.197 0.838 20 30 ACEDRN C#CCNC(=O)C1(COCC)CC1 308299604 573192230 /nfs/dbraw/zinc/19/22/30/573192230.db2.gz JUDJBKCCYRIRPM-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C=C[C@](C)(CC)C(=O)OCC(N)=O 308303319 573192443 /nfs/dbraw/zinc/19/24/43/573192443.db2.gz NAMWZYGEOVAWKA-SECBINFHSA-N 0 0 185.223 0.617 20 30 ACEDRN C#C[C@@H](NC(=O)NOCC)C(C)C 308301652 573193451 /nfs/dbraw/zinc/19/34/51/573193451.db2.gz KWMQWSUXFJCJEU-MRVPVSSYSA-N 0 0 184.239 0.895 20 30 ACEDRN C#CCN(CC(=O)OC)CC1CC1 308300992 573193617 /nfs/dbraw/zinc/19/36/17/573193617.db2.gz KNIIZOMJPVPWJU-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#C[C@H](NC(=O)NOCC)C(C)C 308301653 573193718 /nfs/dbraw/zinc/19/37/18/573193718.db2.gz KWMQWSUXFJCJEU-QMMMGPOBSA-N 0 0 184.239 0.895 20 30 ACEDRN COCCCS(=O)(=O)CCC#N 82787677 573194634 /nfs/dbraw/zinc/19/46/34/573194634.db2.gz LSJPVRUTKFLKNL-UHFFFAOYSA-N 0 0 191.252 0.351 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)OCC(N)=O 308303320 573195218 /nfs/dbraw/zinc/19/52/18/573195218.db2.gz NAMWZYGEOVAWKA-VIFPVBQESA-N 0 0 185.223 0.617 20 30 ACEDRN C#CCN(CC#N)C(=O)/C(C)=C\C 308304683 573196594 /nfs/dbraw/zinc/19/65/94/573196594.db2.gz NTYIDCVZIFIDTF-UITAMQMPSA-N 0 0 176.219 0.938 20 30 ACEDRN C#CCNC(=O)NC[C@@H](O)CCC 308306388 573196653 /nfs/dbraw/zinc/19/66/53/573196653.db2.gz OQPGAACBSJZATN-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CCN(CC#N)C(=O)/C(C)=C/C 308304684 573197266 /nfs/dbraw/zinc/19/72/66/573197266.db2.gz NTYIDCVZIFIDTF-WEVVVXLNSA-N 0 0 176.219 0.938 20 30 ACEDRN CO[C@H](C)C(C)=NN[C@@H]1CCOC1 308306749 573197492 /nfs/dbraw/zinc/19/74/92/573197492.db2.gz OHHJBYNRJGHHQR-RKDXNWHRSA-N 0 0 186.255 0.776 20 30 ACEDRN CCOCOc1cnc(C#N)nc1 308305835 573197616 /nfs/dbraw/zinc/19/76/16/573197616.db2.gz NWHZDKVIEPKKSA-UHFFFAOYSA-N 0 0 179.179 0.721 20 30 ACEDRN C[C@@H]1CC[C@H](C=NOCC(N)=O)C1 308305948 573197963 /nfs/dbraw/zinc/19/79/63/573197963.db2.gz OLELFNNGSPJHGV-SFYZADRCSA-N 0 0 184.239 0.910 20 30 ACEDRN C[C@H]1CC[C@@H](C=NOCC(N)=O)C1 308305947 573198531 /nfs/dbraw/zinc/19/85/31/573198531.db2.gz OLELFNNGSPJHGV-JGVFFNPUSA-N 0 0 184.239 0.910 20 30 ACEDRN CO[C@@H](C)C(C)=NN[C@@H]1CCOC1 308306462 573198563 /nfs/dbraw/zinc/19/85/63/573198563.db2.gz OHHJBYNRJGHHQR-DTWKUNHWSA-N 0 0 186.255 0.776 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnn(C)c1 69680351 573202120 /nfs/dbraw/zinc/20/21/20/573202120.db2.gz JHGRXZSVPQMOBF-UHFFFAOYSA-N 0 0 191.234 0.562 20 30 ACEDRN C#CC(C)(C)NC(=O)C1CCOCC1 69680083 573202220 /nfs/dbraw/zinc/20/22/20/573202220.db2.gz WODVHPUWEYWLIZ-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(C(=O)COCC)C1CC1 308308324 573209562 /nfs/dbraw/zinc/20/95/62/573209562.db2.gz PIZTYHKHMVOHHJ-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C=CC[C@H]1NC(=O)N(OCC)C1=O 308308911 573210535 /nfs/dbraw/zinc/21/05/35/573210535.db2.gz PRWRRJICAWWUBN-ZCFIWIBFSA-N 0 0 184.195 0.434 20 30 ACEDRN Cn1ncc(C[NH2+]CCCCC#N)n1 393498584 573211024 /nfs/dbraw/zinc/21/10/24/573211024.db2.gz XHUQFWUYZRSUOW-UHFFFAOYSA-N 0 0 193.254 0.599 20 30 ACEDRN C=CC[C@@H]1NC(=O)N(OCC)C1=O 308308910 573213899 /nfs/dbraw/zinc/21/38/99/573213899.db2.gz PRWRRJICAWWUBN-LURJTMIESA-N 0 0 184.195 0.434 20 30 ACEDRN CN(C)C(=O)N1CCC[C@@H](C#N)C1 85956406 573215955 /nfs/dbraw/zinc/21/59/55/573215955.db2.gz DMHPCPYSORVEEL-QMMMGPOBSA-N 0 0 181.239 0.904 20 30 ACEDRN CCCC(=O)n1ncc(C#N)c1N 306575302 573216520 /nfs/dbraw/zinc/21/65/20/573216520.db2.gz SHBOHALERLQYFA-UHFFFAOYSA-N 0 0 178.195 0.777 20 30 ACEDRN C#CCN(CC1CC1)S(C)(=O)=O 125913206 573216636 /nfs/dbraw/zinc/21/66/36/573216636.db2.gz PBLSROYMAFIJJH-UHFFFAOYSA-N 0 0 187.264 0.291 20 30 ACEDRN C#CCN(CC#N)C(=O)/C=C\SC 308317016 573217980 /nfs/dbraw/zinc/21/79/80/573217980.db2.gz XQSIPJAIVCPART-YWEYNIOJSA-N 0 0 194.259 0.848 20 30 ACEDRN C#CCn1ccnc1C=NOCC 308318172 573221074 /nfs/dbraw/zinc/22/10/74/573221074.db2.gz YMLUMAMXPATVFL-UHFFFAOYSA-N 0 0 177.207 0.887 20 30 ACEDRN CC#CC(=O)NCCC[C@H](O)CC 308317432 573222108 /nfs/dbraw/zinc/22/21/08/573222108.db2.gz WLCDRMAUJJFWDX-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CC1=CC(=NOCC(N)=O)CCC1 308311018 573226292 /nfs/dbraw/zinc/22/62/92/573226292.db2.gz RJKZMDLIAUSGIR-UHFFFAOYSA-N 0 0 182.223 0.975 20 30 ACEDRN CCOCC(C)=NN[C@@H]1CCOC1 308312460 573226296 /nfs/dbraw/zinc/22/62/96/573226296.db2.gz STPFKVZBPKDIME-SECBINFHSA-N 0 0 186.255 0.777 20 30 ACEDRN C#CC(=O)NCC(C)(C)COCC 308319609 573226463 /nfs/dbraw/zinc/22/64/63/573226463.db2.gz ZMRCUOJQBWNZFW-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN CCON=C(C)c1ccc(=O)[nH]n1 308312620 573227187 /nfs/dbraw/zinc/22/71/87/573227187.db2.gz SXROJRTYCVVTJY-UHFFFAOYSA-N 0 0 181.195 0.530 20 30 ACEDRN CC[C@H](C)N(OC)C(=O)C=NOC 308312513 573227541 /nfs/dbraw/zinc/22/75/41/573227541.db2.gz SGVDJHTZYJSBDQ-ZETCQYMHSA-N 0 0 188.227 0.807 20 30 ACEDRN CCOCC(C)=NN[C@H]1CCOC1 308312461 573227464 /nfs/dbraw/zinc/22/74/64/573227464.db2.gz STPFKVZBPKDIME-VIFPVBQESA-N 0 0 186.255 0.777 20 30 ACEDRN C[C@@]1(NCCCC#N)CCOC1=O 308315006 573231143 /nfs/dbraw/zinc/23/11/43/573231143.db2.gz UXORHXABEWRRBF-SECBINFHSA-N 0 0 182.223 0.585 20 30 ACEDRN C=CCOC(=O)CCNC(=O)OC 308315039 573231406 /nfs/dbraw/zinc/23/14/06/573231406.db2.gz VYVHVJPCVIEBDX-UHFFFAOYSA-N 0 0 187.195 0.462 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CCOCC 308313086 573232869 /nfs/dbraw/zinc/23/28/69/573232869.db2.gz UDQABEBLRHWPFL-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C[C@]1(NCCCC#N)CCOC1=O 308315007 573232964 /nfs/dbraw/zinc/23/29/64/573232964.db2.gz UXORHXABEWRRBF-VIFPVBQESA-N 0 0 182.223 0.585 20 30 ACEDRN C#CCNC(=O)[C@H](OC)[C@H](C)CC 308313435 573233264 /nfs/dbraw/zinc/23/32/64/573233264.db2.gz SWEZDPKYHGYYHF-RKDXNWHRSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CC(=O)N[C@H](COCC)C(C)C 308314511 573233982 /nfs/dbraw/zinc/23/39/82/573233982.db2.gz VPEZGAFZSHSINU-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCNC(=O)[C@H](OC)[C@@H](C)CC 308313433 573234035 /nfs/dbraw/zinc/23/40/35/573234035.db2.gz SWEZDPKYHGYYHF-DTWKUNHWSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCC[N@@H+](C)C[C@@H](C)C(=O)[O-] 42704874 573234922 /nfs/dbraw/zinc/23/49/22/573234922.db2.gz NVTUNTFLNPUYEO-MRVPVSSYSA-N 0 0 169.224 0.662 20 30 ACEDRN CC#CC(=O)NC[C@@H](CO)C(C)C 308323583 573237787 /nfs/dbraw/zinc/23/77/87/573237787.db2.gz DEIRTXGOOFHUDC-VIFPVBQESA-N 0 0 183.251 0.390 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)C/C=C\C 308315572 573237945 /nfs/dbraw/zinc/23/79/45/573237945.db2.gz VDOIYNWVUBWLTK-AZVKUDOFSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCN[C@H](c1nncn1C)C(C)C 308527138 573238272 /nfs/dbraw/zinc/23/82/72/573238272.db2.gz QXLYPHGCZJJCHL-VIFPVBQESA-N 0 0 192.266 0.735 20 30 ACEDRN CC#CC(=O)NC[C@H](CO)C(C)C 308323581 573238278 /nfs/dbraw/zinc/23/82/78/573238278.db2.gz DEIRTXGOOFHUDC-SECBINFHSA-N 0 0 183.251 0.390 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C/C=C/C 308315578 573238404 /nfs/dbraw/zinc/23/84/04/573238404.db2.gz VDOIYNWVUBWLTK-SGRBOOSSSA-N 0 0 181.235 0.453 20 30 ACEDRN CCCCNN=C1CCN(C)C1=O 308323352 573238447 /nfs/dbraw/zinc/23/84/47/573238447.db2.gz CZLWPFHGMYAIOV-UHFFFAOYSA-N 0 0 183.255 0.594 20 30 ACEDRN CON(C)C(=O)c1ccc(C#N)[nH]1 306580767 573240231 /nfs/dbraw/zinc/24/02/31/573240231.db2.gz YXFFHUJQPKQZID-UHFFFAOYSA-N 0 0 179.179 0.520 20 30 ACEDRN C#Cc1cncc(C(=O)N(C)C)c1 238315862 573242522 /nfs/dbraw/zinc/24/25/22/573242522.db2.gz VCUPUAPKVAZBOF-UHFFFAOYSA-N 0 0 174.203 0.765 20 30 ACEDRN C#CCOCCNC(=O)C1(C)CC1 308321967 573248620 /nfs/dbraw/zinc/24/86/20/573248620.db2.gz ZFIFJMPGSQKSAC-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCON=C(N)COC(C)C 308322522 573250085 /nfs/dbraw/zinc/25/00/85/573250085.db2.gz CHNADUPGTAZLJZ-UHFFFAOYSA-N 0 0 184.239 0.724 20 30 ACEDRN C#CCNC(=O)N[C@H](C)[C@H](C)OC 308328428 573252395 /nfs/dbraw/zinc/25/23/95/573252395.db2.gz HFDAUOABURRQSN-SFYZADRCSA-N 0 0 184.239 0.342 20 30 ACEDRN C#CCN(CC)C(=O)CC(C)(C)O 308327986 573252720 /nfs/dbraw/zinc/25/27/20/573252720.db2.gz GUPZVQNUPZMNDV-UHFFFAOYSA-N 0 0 183.251 0.629 20 30 ACEDRN CC(=NOCC(N)=O)c1cncs1 308327840 573252770 /nfs/dbraw/zinc/25/27/70/573252770.db2.gz HXQJJYAZPJZHRI-UHFFFAOYSA-N 0 0 199.235 0.369 20 30 ACEDRN C#C[C@H](C)NC(=O)COCCC=C 308328709 573254244 /nfs/dbraw/zinc/25/42/44/573254244.db2.gz IWZRCUGMCMQKME-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCCCC(=O)NOCCOC 308328034 573254315 /nfs/dbraw/zinc/25/43/15/573254315.db2.gz GWFQNEIWFDUDTB-UHFFFAOYSA-N 0 0 185.223 0.484 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)COC 308328006 573254423 /nfs/dbraw/zinc/25/44/23/573254423.db2.gz GVIKYWRIESUDMY-JGVFFNPUSA-N 0 0 184.239 0.342 20 30 ACEDRN C#CCNC(=O)N[C@H](C)[C@@H](C)OC 308328427 573255330 /nfs/dbraw/zinc/25/53/30/573255330.db2.gz HFDAUOABURRQSN-HTQZYQBOSA-N 0 0 184.239 0.342 20 30 ACEDRN CC#CC(=O)NCCOCC(F)F 308329381 573258639 /nfs/dbraw/zinc/25/86/39/573258639.db2.gz JLPZLXJVJFORAF-UHFFFAOYSA-N 0 0 191.177 0.408 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOCC(F)F 308332549 573260500 /nfs/dbraw/zinc/26/05/00/573260500.db2.gz LNHLNDJXYZZJGF-RXMQYKEDSA-N 0 0 192.165 0.504 20 30 ACEDRN Cc1ncsc1C=NN[C@@H](C)CO 308332623 573262193 /nfs/dbraw/zinc/26/21/93/573262193.db2.gz LRWCYONTSBQPOS-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN C[C@@H](CO)NN=CC1CCOCC1 308331815 573263209 /nfs/dbraw/zinc/26/32/09/573263209.db2.gz LCDXNYUXNLRVHH-QMMMGPOBSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NN[C@H](C)CO)c1nccs1 308333675 573263893 /nfs/dbraw/zinc/26/38/93/573263893.db2.gz MISBKWKPIYAPSK-ZCFIWIBFSA-N 0 0 199.279 0.838 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1nccs1 308333674 573263927 /nfs/dbraw/zinc/26/39/27/573263927.db2.gz MISBKWKPIYAPSK-LURJTMIESA-N 0 0 199.279 0.838 20 30 ACEDRN C=C(C)COC(=O)c1cnn(C)n1 308333676 573263998 /nfs/dbraw/zinc/26/39/98/573263998.db2.gz MISYHPNYJSPVSN-UHFFFAOYSA-N 0 0 181.195 0.548 20 30 ACEDRN CC(=NOCC(N)=O)c1cscn1 308340771 573264640 /nfs/dbraw/zinc/26/46/40/573264640.db2.gz QSDFYGHXHBWZLG-UHFFFAOYSA-N 0 0 199.235 0.369 20 30 ACEDRN CCc1nnc(NC(=O)CC#N)[nH]1 238327262 573265030 /nfs/dbraw/zinc/26/50/30/573265030.db2.gz ATXUDLSBSXCMKE-UHFFFAOYSA-N 0 0 179.183 0.219 20 30 ACEDRN CC#CC(=O)NCCOC1CCC1 308341624 573265893 /nfs/dbraw/zinc/26/58/93/573265893.db2.gz RIMVUPRXDCGYIL-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C[C@H](C#N)CNC(=O)CC1COC1 308335655 573266158 /nfs/dbraw/zinc/26/61/58/573266158.db2.gz NTQMEJTWUZMDSQ-SSDOTTSWSA-N 0 0 182.223 0.299 20 30 ACEDRN C=CC[N@H+]1CC=C(C(=O)[O-])CC1 259060601 573266161 /nfs/dbraw/zinc/26/61/61/573266161.db2.gz AVWKDISZZVJZHV-UHFFFAOYSA-N 0 0 167.208 0.889 20 30 ACEDRN C=C(C)COC(=O)[C@@](C)(O)COC 308306349 573266188 /nfs/dbraw/zinc/26/61/88/573266188.db2.gz OFDPCUDSSGUCJA-VIFPVBQESA-N 0 0 188.223 0.503 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CC1COC1 308335656 573266689 /nfs/dbraw/zinc/26/66/89/573266689.db2.gz NTQMEJTWUZMDSQ-ZETCQYMHSA-N 0 0 182.223 0.299 20 30 ACEDRN OCCNN=C[C@H]1CC=CCC1 393513513 573267666 /nfs/dbraw/zinc/26/76/66/573267666.db2.gz ZCCYZQXMPADEDW-VIFPVBQESA-N 0 0 168.240 0.910 20 30 ACEDRN C=CCNC(=O)/C=C\c1cnn(C)c1 214337201 573267833 /nfs/dbraw/zinc/26/78/33/573267833.db2.gz ZPRBLCFGQIPZFS-PLNGDYQASA-N 0 0 191.234 0.736 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cncn1C 236072903 573267943 /nfs/dbraw/zinc/26/79/43/573267943.db2.gz KGTCIPMEAZVCGS-UHFFFAOYSA-N 0 0 191.234 0.562 20 30 ACEDRN COCCCC(C)=NNCCO 393513710 573269142 /nfs/dbraw/zinc/26/91/42/573269142.db2.gz KCQHQLFJFPJQCN-UHFFFAOYSA-N 0 0 174.244 0.371 20 30 ACEDRN OCCNN=C[C@@H]1CC=CCC1 393513511 573268358 /nfs/dbraw/zinc/26/83/58/573268358.db2.gz ZCCYZQXMPADEDW-SECBINFHSA-N 0 0 168.240 0.910 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC1(C)CC1 308338723 573269059 /nfs/dbraw/zinc/26/90/59/573269059.db2.gz PPQIPMPALMAMMQ-JTQLQIEISA-N 0 0 183.251 0.982 20 30 ACEDRN C[C@H](O)C[C@H](C)CNC(=O)CC#N 308339072 573269094 /nfs/dbraw/zinc/26/90/94/573269094.db2.gz PWLSGKHQDBCOMT-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CC#CCCOC(=O)[C@@H](O)C1CC1 308344184 573280447 /nfs/dbraw/zinc/28/04/47/573280447.db2.gz TXTFWQNXFFOUAD-VIFPVBQESA-N 0 0 182.219 0.714 20 30 ACEDRN N#C[C@@H](N)Cc1ccn2ncncc12 259402918 573282296 /nfs/dbraw/zinc/28/22/96/573282296.db2.gz BRRVQCPPFVONFG-QMMMGPOBSA-N 0 0 187.206 0.123 20 30 ACEDRN Cc1nc(C#N)cc(NCCCO)n1 306500503 573285673 /nfs/dbraw/zinc/28/56/73/573285673.db2.gz NRKJETRTUNWZBO-UHFFFAOYSA-N 0 0 192.222 0.451 20 30 ACEDRN C=CCOC(=O)[C@@H]1CCNC(=O)C1 308344279 573287328 /nfs/dbraw/zinc/28/73/28/573287328.db2.gz TZNFWLLROJXUJH-SSDOTTSWSA-N 0 0 183.207 0.242 20 30 ACEDRN CC[S@@](=O)CCNCCC#N 217331496 573297511 /nfs/dbraw/zinc/29/75/11/573297511.db2.gz HQOUXAVGEPHTDZ-LLVKDONJSA-N 0 0 174.269 0.258 20 30 ACEDRN C=CCN(CC=C)[C@@H]1CCOC1=O 308342573 573304224 /nfs/dbraw/zinc/30/42/24/573304224.db2.gz RULNKXDODVVCBY-SECBINFHSA-N 0 0 181.235 0.976 20 30 ACEDRN C1CC(=NOC[C@H]2CCOC2)CO1 308343014 573304437 /nfs/dbraw/zinc/30/44/37/573304437.db2.gz SFYOQLIEEOYFON-QMMMGPOBSA-N 0 0 185.223 0.816 20 30 ACEDRN C1CC(=NOC[C@@H]2CCOC2)CO1 308343013 573305206 /nfs/dbraw/zinc/30/52/06/573305206.db2.gz SFYOQLIEEOYFON-MRVPVSSYSA-N 0 0 185.223 0.816 20 30 ACEDRN C=CCN(CC=C)[C@H]1CCOC1=O 308342576 573305425 /nfs/dbraw/zinc/30/54/25/573305425.db2.gz RULNKXDODVVCBY-VIFPVBQESA-N 0 0 181.235 0.976 20 30 ACEDRN C=CCCNC(=O)C(F)F 236135049 573307365 /nfs/dbraw/zinc/30/73/65/573307365.db2.gz MGQAROODEFZEBV-UHFFFAOYSA-N 0 0 149.140 0.944 20 30 ACEDRN C[C@H](C#N)OCCN1C(=O)CCC1=O 308546074 573311498 /nfs/dbraw/zinc/31/14/98/573311498.db2.gz OAGCWAKIKIZGFJ-SSDOTTSWSA-N 0 0 196.206 0.064 20 30 ACEDRN C#CCOC(=O)[C@H](C)OCC1CC1 308344090 573316142 /nfs/dbraw/zinc/31/61/42/573316142.db2.gz SZWPISKINSPVRS-QMMMGPOBSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCOC(=O)[C@@H](C)OCC1CC1 308344088 573317529 /nfs/dbraw/zinc/31/75/29/573317529.db2.gz SZWPISKINSPVRS-MRVPVSSYSA-N 0 0 182.219 0.978 20 30 ACEDRN CONC(=O)c1ccc(C#N)cn1 224036756 573318287 /nfs/dbraw/zinc/31/82/87/573318287.db2.gz KXSORNWTBNRJIT-UHFFFAOYSA-N 0 0 177.163 0.244 20 30 ACEDRN CC1(C)CC[C@@H]1[NH2+]CC(=O)NCC#N 308550920 573318983 /nfs/dbraw/zinc/31/89/83/573318983.db2.gz RVHMJAQTZHTKMC-QMMMGPOBSA-N 0 0 195.266 0.404 20 30 ACEDRN C=C[C@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 308347216 573319125 /nfs/dbraw/zinc/31/91/25/573319125.db2.gz WFKCIGZTLZCQQI-RRKCRQDMSA-N 0 0 185.179 0.769 20 30 ACEDRN C=CCOCC(=O)O[C@H]1CCOC1 308347491 573319305 /nfs/dbraw/zinc/31/93/05/573319305.db2.gz WJUXUKVJXAIOOH-QMMMGPOBSA-N 0 0 186.207 0.521 20 30 ACEDRN C=CCOC(=O)C[C@@H]1COC(=O)C1 308347944 573319800 /nfs/dbraw/zinc/31/98/00/573319800.db2.gz WMJKQIFYOUWZDC-ZETCQYMHSA-N 0 0 184.191 0.669 20 30 ACEDRN C=CCOCC(=O)O[C@@H]1CCOC1 308347490 573320140 /nfs/dbraw/zinc/32/01/40/573320140.db2.gz WJUXUKVJXAIOOH-MRVPVSSYSA-N 0 0 186.207 0.521 20 30 ACEDRN C=CCNC(=S)NN=C1CCOC1 308347935 573320950 /nfs/dbraw/zinc/32/09/50/573320950.db2.gz WLXHFXDNRVGJNE-UHFFFAOYSA-N 0 0 199.279 0.413 20 30 ACEDRN Nc1ncc(C=NOC2CCC2)cn1 308552922 573321498 /nfs/dbraw/zinc/32/14/98/573321498.db2.gz YGLUSGCNOSMRMZ-UHFFFAOYSA-N 0 0 192.222 0.962 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ncc[nH]1 308349050 573327360 /nfs/dbraw/zinc/32/73/60/573327360.db2.gz XIUWAPGWEXSCRU-ZCFIWIBFSA-N 0 0 182.227 0.104 20 30 ACEDRN CC#CCOC(=O)CC1(CO)CC1 308349065 573330752 /nfs/dbraw/zinc/33/07/52/573330752.db2.gz XKKMVOSAFBKXOY-UHFFFAOYSA-N 0 0 182.219 0.716 20 30 ACEDRN C#CCCCCC(=O)N[C@H](C)C(N)=O 308560555 573332672 /nfs/dbraw/zinc/33/26/72/573332672.db2.gz XAQPMEPVPZFLBE-MRVPVSSYSA-N 0 0 196.250 0.170 20 30 ACEDRN C[C@H]1CC(=NNCC(F)F)CN1C 308349949 573333199 /nfs/dbraw/zinc/33/31/99/573333199.db2.gz XTZBAVYCGQSJQE-LURJTMIESA-N 0 0 191.225 0.921 20 30 ACEDRN C[C@@H](C#N)OCCN1CCOC[C@H]1C 308560031 573333211 /nfs/dbraw/zinc/33/32/11/573333211.db2.gz VHTAISHYCPBQBV-ZJUUUORDSA-N 0 0 198.266 0.636 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCC(C)(C)O 308345189 573333261 /nfs/dbraw/zinc/33/32/61/573333261.db2.gz UTGRYEPOGGMECF-MRVPVSSYSA-N 0 0 183.251 0.675 20 30 ACEDRN C[C@@H]1CC(=NNCC(F)F)CN1C 308349950 573334904 /nfs/dbraw/zinc/33/49/04/573334904.db2.gz XTZBAVYCGQSJQE-ZCFIWIBFSA-N 0 0 191.225 0.921 20 30 ACEDRN C=CCOC(=O)Cn1cccn1 143628727 573335436 /nfs/dbraw/zinc/33/54/36/573335436.db2.gz MXGHXDBYUWSCFZ-UHFFFAOYSA-N 0 0 166.180 0.612 20 30 ACEDRN C#CCOCCNC(=O)CC(C)C 308346250 573336156 /nfs/dbraw/zinc/33/61/56/573336156.db2.gz VPBFVTBYOBSGQI-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](C)COC 308384819 573336296 /nfs/dbraw/zinc/33/62/96/573336296.db2.gz WJBWDVVIPDNFPQ-MRVPVSSYSA-N 0 0 184.239 0.296 20 30 ACEDRN CC#CCCOC(=O)c1nonc1N 308554523 573339651 /nfs/dbraw/zinc/33/96/51/573339651.db2.gz YTQLKFYHACJXOV-UHFFFAOYSA-N 0 0 195.178 0.222 20 30 ACEDRN CC(C)[C@H](NCC#N)c1nncn1C 308555032 573340287 /nfs/dbraw/zinc/34/02/87/573340287.db2.gz YZXKPRFWYPGPJN-QMMMGPOBSA-N 0 0 193.254 0.625 20 30 ACEDRN CC(C)[C@@H](NCC#N)c1nncn1C 308555031 573341428 /nfs/dbraw/zinc/34/14/28/573341428.db2.gz YZXKPRFWYPGPJN-MRVPVSSYSA-N 0 0 193.254 0.625 20 30 ACEDRN C#C[C@H](C)[NH2+]C1CC(CC(=O)[O-])C1 1588367724 983300916 /nfs/dbraw/zinc/30/09/16/983300916.db2.gz ASTFFWRQNKQQFQ-UEJVZZJDSA-N 0 0 181.235 0.851 20 30 ACEDRN C#C[C@@H](C)[NH2+]C1CC(CC(=O)[O-])C1 1588367723 983301150 /nfs/dbraw/zinc/30/11/50/983301150.db2.gz ASTFFWRQNKQQFQ-AFPNSQJFSA-N 0 0 181.235 0.851 20 30 ACEDRN C#C[C@@H](C)[NH2+][C@H](CC=C)C(=O)[O-] 1588367899 983301617 /nfs/dbraw/zinc/30/16/17/983301617.db2.gz CLGRWQDROJZPGU-HTQZYQBOSA-N 0 0 167.208 0.627 20 30 ACEDRN C#C[C@H](C)[NH2+][C@H](CC=C)C(=O)[O-] 1588367900 983301626 /nfs/dbraw/zinc/30/16/26/983301626.db2.gz CLGRWQDROJZPGU-JGVFFNPUSA-N 0 0 167.208 0.627 20 30 ACEDRN C#C[C@H](C)[NH2+]C1CC(C(=O)[O-])C1 1588367874 983301635 /nfs/dbraw/zinc/30/16/35/983301635.db2.gz BWEYDVUONVBWIU-KKMMWDRVSA-N 0 0 167.208 0.461 20 30 ACEDRN C#C[C@H](C)[NH2+][C@@H](CC=C)C(=O)[O-] 1588367902 983301642 /nfs/dbraw/zinc/30/16/42/983301642.db2.gz CLGRWQDROJZPGU-YUMQZZPRSA-N 0 0 167.208 0.627 20 30 ACEDRN C#C[C@@H](C)[NH2+][C@@H](CC=C)C(=O)[O-] 1588367901 983301673 /nfs/dbraw/zinc/30/16/73/983301673.db2.gz CLGRWQDROJZPGU-SFYZADRCSA-N 0 0 167.208 0.627 20 30 ACEDRN Cn1cc(C(C)(C)C=O)cn1 107087750 573346703 /nfs/dbraw/zinc/34/67/03/573346703.db2.gz ZOQQANRMOZBNQE-UHFFFAOYSA-N 0 0 152.197 0.897 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](C)OCC 308387882 573349040 /nfs/dbraw/zinc/34/90/40/573349040.db2.gz YCKGOAAKGQPQEF-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](C)[NH2+]C1CC(C(=O)[O-])C1 1588367871 983302160 /nfs/dbraw/zinc/30/21/60/983302160.db2.gz BWEYDVUONVBWIU-JECWYVHBSA-N 0 0 167.208 0.461 20 30 ACEDRN Cc1cc(C#N)c(=O)n(CCO)c1 335461260 573348979 /nfs/dbraw/zinc/34/89/79/573348979.db2.gz DXGJAPJUOGWURF-UHFFFAOYSA-N 0 0 178.191 0.021 20 30 ACEDRN N#Cc1cncn(CCF)c1=O 307081863 573349297 /nfs/dbraw/zinc/34/92/97/573349297.db2.gz JKFBCACRXUJGJI-UHFFFAOYSA-N 0 0 167.143 0.084 20 30 ACEDRN C=C(C)CCOC(=O)c1cn[nH]n1 308351068 573349317 /nfs/dbraw/zinc/34/93/17/573349317.db2.gz YJJOLZOQTHCOMQ-UHFFFAOYSA-N 0 0 181.195 0.928 20 30 ACEDRN C#C[C@H](C)[N@H+](C)CC1(C(=O)[O-])CC1 1588368432 983306559 /nfs/dbraw/zinc/30/65/59/983306559.db2.gz MRUBEEJPYRPGAH-QMMMGPOBSA-N 0 0 181.235 0.805 20 30 ACEDRN Cc1ccc(C=NOCC(N)=O)o1 308356724 573351096 /nfs/dbraw/zinc/35/10/96/573351096.db2.gz BLVUUEBFINAPMP-UHFFFAOYSA-N 0 0 182.179 0.424 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)CC1(C(=O)[O-])CC1 1588368431 983306471 /nfs/dbraw/zinc/30/64/71/983306471.db2.gz MRUBEEJPYRPGAH-MRVPVSSYSA-N 0 0 181.235 0.805 20 30 ACEDRN C=CCNN=C(C)COCCOC 308357316 573351623 /nfs/dbraw/zinc/35/16/23/573351623.db2.gz LBCCNLAFYQCIRE-UHFFFAOYSA-N 0 0 186.255 0.801 20 30 ACEDRN CON=CC(=O)Nc1ccccc1O 308364615 573352421 /nfs/dbraw/zinc/35/24/21/573352421.db2.gz HAVRPADVRLVROK-UHFFFAOYSA-N 0 0 194.190 0.963 20 30 ACEDRN C=C(CO)C(=O)NCc1ccoc1 308356885 573353752 /nfs/dbraw/zinc/35/37/52/573353752.db2.gz BHUURGFTDLYEMT-UHFFFAOYSA-N 0 0 181.191 0.444 20 30 ACEDRN C#C[C@@H](C)[NH2+]Cc1ccc(C(=O)[O-])[nH]1 1588368832 983308906 /nfs/dbraw/zinc/30/89/06/983308906.db2.gz SXJQSFQKHAQCQZ-SSDOTTSWSA-N 0 0 192.218 0.824 20 30 ACEDRN C#C[C@H](C)[NH2+]Cc1ccc(C(=O)[O-])[nH]1 1588368834 983309067 /nfs/dbraw/zinc/30/90/67/983309067.db2.gz SXJQSFQKHAQCQZ-ZETCQYMHSA-N 0 0 192.218 0.824 20 30 ACEDRN C=C[C@H](C)NC(=O)NOCCOC 308357262 573354489 /nfs/dbraw/zinc/35/44/89/573354489.db2.gz KZHVWKIDPBFRJZ-ZETCQYMHSA-N 0 0 188.227 0.438 20 30 ACEDRN C#CCCCNC(=O)COC(F)F 308357397 573355253 /nfs/dbraw/zinc/35/52/53/573355253.db2.gz BHYJQXPIVGHVOF-UHFFFAOYSA-N 0 0 191.177 0.755 20 30 ACEDRN C#CCCCSc1nnc(C)n1N 308362241 573355471 /nfs/dbraw/zinc/35/54/71/573355471.db2.gz FBMMPVOPBJABTN-UHFFFAOYSA-N 0 0 196.279 0.806 20 30 ACEDRN C=C[C@@H](C)NC(=O)NOCCOC 308357260 573356008 /nfs/dbraw/zinc/35/60/08/573356008.db2.gz KZHVWKIDPBFRJZ-SSDOTTSWSA-N 0 0 188.227 0.438 20 30 ACEDRN C=CCN(C)C(=O)NOCCOC 308362029 573356084 /nfs/dbraw/zinc/35/60/84/573356084.db2.gz MKHHCNRNMXZEAQ-UHFFFAOYSA-N 0 0 188.227 0.392 20 30 ACEDRN C=CCN1CC[C@H](N(C)OC)C1=O 308363787 573358238 /nfs/dbraw/zinc/35/82/38/573358238.db2.gz NBHNCWXZCOXUFU-QMMMGPOBSA-N 0 0 184.239 0.267 20 30 ACEDRN COCCN(C)N=C(C)[C@@H](C)OC 308364376 573359910 /nfs/dbraw/zinc/35/99/10/573359910.db2.gz NOBQKEOWHSCSEG-SECBINFHSA-N 0 0 188.271 0.975 20 30 ACEDRN CON=CC(=O)NCCCC1CC1 308368583 573363042 /nfs/dbraw/zinc/36/30/42/573363042.db2.gz PEKJXDNFHJQYBG-UHFFFAOYSA-N 0 0 184.239 0.925 20 30 ACEDRN N#CCOC(=O)CC1(O)CCCC1 308368479 573362568 /nfs/dbraw/zinc/36/25/68/573362568.db2.gz JFRMHDGYFBXJHI-UHFFFAOYSA-N 0 0 183.207 0.748 20 30 ACEDRN C#CCOCCC(=O)NCC1CC1 308368074 573364799 /nfs/dbraw/zinc/36/47/99/573364799.db2.gz IYFUNHRUOGZIHQ-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](CC)CO 308369871 573364919 /nfs/dbraw/zinc/36/49/19/573364919.db2.gz PSLHYPVARVZTSI-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC(=O)NCCCOCC1CC1 308368167 573365267 /nfs/dbraw/zinc/36/52/67/573365267.db2.gz JCTOEEGLBPHXSR-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN Cc1ncoc1C(=O)N(C)CCC#N 93232551 573366940 /nfs/dbraw/zinc/36/69/40/573366940.db2.gz GCCUSJZQQYFXRB-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN Cc1ccoc1C=NOCC(N)=O 308365622 573367857 /nfs/dbraw/zinc/36/78/57/573367857.db2.gz HKUZKEVPDGTKGJ-UHFFFAOYSA-N 0 0 182.179 0.424 20 30 ACEDRN CON=C(C)CN1C(=O)CCC1=O 308370121 573372037 /nfs/dbraw/zinc/37/20/37/573372037.db2.gz PXSRLBZZNAYIPD-UHFFFAOYSA-N 0 0 184.195 0.158 20 30 ACEDRN COCCC(N=NC(N)=[NH2+])C(C)C 308370120 573372193 /nfs/dbraw/zinc/37/21/93/573372193.db2.gz PXOZFXXADODDQH-UHFFFAOYSA-N 0 0 186.259 0.518 20 30 ACEDRN COCCONC(=O)CCCC#N 308376566 573374769 /nfs/dbraw/zinc/37/47/69/573374769.db2.gz SNBRGSYDELPRMD-UHFFFAOYSA-N 0 0 186.211 0.374 20 30 ACEDRN CON=CC(=O)N(C)[C@H](C)CC#N 308376904 573374736 /nfs/dbraw/zinc/37/47/36/573374736.db2.gz SRZSCCSDBGEQRM-SSDOTTSWSA-N 0 0 183.211 0.379 20 30 ACEDRN CCC[C@@H](O)CC(=O)NCCC#N 308376873 573376252 /nfs/dbraw/zinc/37/62/52/573376252.db2.gz SRMJDSOJPZGZQG-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN C#CCN(C(=O)C=NOC)C1CC1 308374706 573376889 /nfs/dbraw/zinc/37/68/89/573376889.db2.gz RREUJRIMSCWJNL-UHFFFAOYSA-N 0 0 180.207 0.243 20 30 ACEDRN CCC[C@H](O)CC(=O)NCCC#N 308376875 573377388 /nfs/dbraw/zinc/37/73/88/573377388.db2.gz SRMJDSOJPZGZQG-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN C#CCOC(=O)Cc1cc(C)on1 308375087 573377543 /nfs/dbraw/zinc/37/75/43/573377543.db2.gz NCMAHEBIGATHOT-UHFFFAOYSA-N 0 0 179.175 0.702 20 30 ACEDRN COCCN(C)N=Cc1c[nH]cn1 308378263 573380419 /nfs/dbraw/zinc/38/04/19/573380419.db2.gz TYDMGNVZLHMUMF-UHFFFAOYSA-N 0 0 182.227 0.322 20 30 ACEDRN C#CCNC(=O)CCc1c[nH]cn1 308377496 573380589 /nfs/dbraw/zinc/38/05/89/573380589.db2.gz OMIICSIKXOFTOG-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C#CC(=O)NCCCc1nccs1 308372874 573384736 /nfs/dbraw/zinc/38/47/36/573384736.db2.gz LSINIEVYXKJBOC-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN C#CCCCn1cnc([N+](=O)[O-])n1 308372674 573385143 /nfs/dbraw/zinc/38/51/43/573385143.db2.gz LPCIFYKTUGFDFS-UHFFFAOYSA-N 0 0 180.167 0.600 20 30 ACEDRN C=CCCC(=O)O[C@@H](CC)C(N)=O 308373090 573386784 /nfs/dbraw/zinc/38/67/84/573386784.db2.gz QYINUQWBXYVDKV-ZETCQYMHSA-N 0 0 185.223 0.760 20 30 ACEDRN Cc1cc(C=NOCC(N)=O)sn1 308372967 573387450 /nfs/dbraw/zinc/38/74/50/573387450.db2.gz LWJNSTNWZOSYBQ-UHFFFAOYSA-N 0 0 199.235 0.287 20 30 ACEDRN N#Cc1csc(C(=O)NO)c1 307150389 573390870 /nfs/dbraw/zinc/39/08/70/573390870.db2.gz TVLMXTMHDFVLHD-UHFFFAOYSA-N 0 0 168.177 0.739 20 30 ACEDRN C#CCN(CC)C(=O)NCCOC 308380588 573402621 /nfs/dbraw/zinc/40/26/21/573402621.db2.gz UPZMVUAOPUKTPB-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN C#CCOC(=O)Cc1ccn(C)n1 308380078 573402065 /nfs/dbraw/zinc/40/20/65/573402065.db2.gz PTUXGEHCYSICAT-UHFFFAOYSA-N 0 0 178.191 0.139 20 30 ACEDRN C#C[C@H]([NH2+][C@@H](C)C(=O)[O-])[C@@H]1CCCO1 1588377288 983356367 /nfs/dbraw/zinc/35/63/67/983356367.db2.gz KQWWGPBZXGJYCF-CIUDSAMLSA-N 0 0 197.234 0.230 20 30 ACEDRN C#C[C@H]([NH2+][C@H](C)C(=O)[O-])[C@H]1CCCO1 1588377289 983356396 /nfs/dbraw/zinc/35/63/96/983356396.db2.gz KQWWGPBZXGJYCF-HRDYMLBCSA-N 0 0 197.234 0.230 20 30 ACEDRN C#C[C@H]([NH2+][C@@H](C)C(=O)[O-])[C@H]1CCCO1 1588377291 983356411 /nfs/dbraw/zinc/35/64/11/983356411.db2.gz KQWWGPBZXGJYCF-XHNCKOQMSA-N 0 0 197.234 0.230 20 30 ACEDRN C#C[C@H]([NH2+][C@H](C)C(=O)[O-])[C@@H]1CCCO1 1588377290 983356612 /nfs/dbraw/zinc/35/66/12/983356612.db2.gz KQWWGPBZXGJYCF-VGMNWLOBSA-N 0 0 197.234 0.230 20 30 ACEDRN C[C@@H](C#N)OCCn1ncccc1=O 308578081 573408930 /nfs/dbraw/zinc/40/89/30/573408930.db2.gz ILJLREWTNKNLOX-QMMMGPOBSA-N 0 0 193.206 0.172 20 30 ACEDRN N/C(COc1ccccc1N)=N\O 83119218 573407085 /nfs/dbraw/zinc/40/70/85/573407085.db2.gz FYVILILOYBDXLL-UHFFFAOYSA-N 0 0 181.195 0.394 20 30 ACEDRN N/C(COc1cccc(N)c1)=N\O 83119217 573408272 /nfs/dbraw/zinc/40/82/72/573408272.db2.gz WWFXUJBALMUBJH-UHFFFAOYSA-N 0 0 181.195 0.394 20 30 ACEDRN CON=CC(=O)N[C@H](C)[C@H](C)OC 308385641 573408886 /nfs/dbraw/zinc/40/88/86/573408886.db2.gz WUWVYURCEXRTCX-RQJHMYQMSA-N 0 0 188.227 0.158 20 30 ACEDRN N/C(COc1ccc(N)cc1)=N\O 83119216 573408493 /nfs/dbraw/zinc/40/84/93/573408493.db2.gz IUAKQEKJYRFBBE-UHFFFAOYSA-N 0 0 181.195 0.394 20 30 ACEDRN C=CCOC(=O)Cc1cc(C)n[nH]1 308384935 573409656 /nfs/dbraw/zinc/40/96/56/573409656.db2.gz SZODPBGZLNKXCW-UHFFFAOYSA-N 0 0 180.207 0.990 20 30 ACEDRN COCCN(C)N=C[C@@H]1CCOC1 308384774 573411238 /nfs/dbraw/zinc/41/12/38/573411238.db2.gz WGGGDMIPZUAIBW-VIFPVBQESA-N 0 0 186.255 0.587 20 30 ACEDRN CON=CC(=O)N[C@H](C)[C@@H](C)OC 308385640 573413275 /nfs/dbraw/zinc/41/32/75/573413275.db2.gz WUWVYURCEXRTCX-RNFRBKRXSA-N 0 0 188.227 0.158 20 30 ACEDRN C#CCO[N-]C(=O)[C@H](CC)[NH+](C)C 308385606 573413456 /nfs/dbraw/zinc/41/34/56/573413456.db2.gz WSZFGTUQHCFCDL-QMMMGPOBSA-N 0 0 184.239 0.008 20 30 ACEDRN O=c1[nH]ncn1N=CCCC1CC1 308385546 573413561 /nfs/dbraw/zinc/41/35/61/573413561.db2.gz UETKTCXYFWJJDJ-UHFFFAOYSA-N 0 0 180.211 0.596 20 30 ACEDRN C#CCN(CCSC)CC(=O)[O-] 129904526 573414271 /nfs/dbraw/zinc/41/42/71/573414271.db2.gz RUIRBIGPQDTAFD-UHFFFAOYSA-N 0 0 187.264 0.369 20 30 ACEDRN Cc1noc(CCCC(=O)NO)n1 308388053 573415258 /nfs/dbraw/zinc/41/52/58/573415258.db2.gz WEBABAFBLUIGFV-UHFFFAOYSA-N 0 0 185.183 0.206 20 30 ACEDRN C#CCCOC(=O)COCCOC 308387721 573415474 /nfs/dbraw/zinc/41/54/74/573415474.db2.gz XVYWBKSNXGRGCD-UHFFFAOYSA-N 0 0 186.207 0.216 20 30 ACEDRN C#CCCOC(=O)C1(O)CCCC1 308388680 573415530 /nfs/dbraw/zinc/41/55/30/573415530.db2.gz WRLSEBMJFVCXJF-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN N#CCCCn1cnc([N+](=O)[O-])n1 308387931 573415555 /nfs/dbraw/zinc/41/55/55/573415555.db2.gz WAEYIONPPXOHJS-UHFFFAOYSA-N 0 0 181.155 0.490 20 30 ACEDRN C[C@H](CC#N)NCc1nncn1C 50417802 573415800 /nfs/dbraw/zinc/41/58/00/573415800.db2.gz JQESLSNEFLPBAS-SSDOTTSWSA-N 0 0 179.227 0.207 20 30 ACEDRN C#CCCCCC(=O)NCCOC 308388671 573417272 /nfs/dbraw/zinc/41/72/72/573417272.db2.gz YOASYTARTVQBFK-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C#CCCCC(=O)N(C)[C@H](C)CO 308388348 573418608 /nfs/dbraw/zinc/41/86/08/573418608.db2.gz WIKOJUKBKWNGDA-SECBINFHSA-N 0 0 183.251 0.629 20 30 ACEDRN C#CCOCCC(=O)NC1CCC1 308387611 573418414 /nfs/dbraw/zinc/41/84/14/573418414.db2.gz VWBVZCCXGSGNHQ-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C[C@H](NCCCC#N)c1nncn1C 50419528 573420215 /nfs/dbraw/zinc/42/02/15/573420215.db2.gz PJBPEGDAHRYDCB-QMMMGPOBSA-N 0 0 193.254 0.769 20 30 ACEDRN C#CCOCCNC(=S)NC1CC1 308382165 573422861 /nfs/dbraw/zinc/42/28/61/573422861.db2.gz RARMEHQHOMUUKY-UHFFFAOYSA-N 0 0 198.291 0.263 20 30 ACEDRN C#CCOCCNc1nnc(C)s1 308389577 573426275 /nfs/dbraw/zinc/42/62/75/573426275.db2.gz XFGDMKHOCULFTH-UHFFFAOYSA-N 0 0 197.263 0.908 20 30 ACEDRN C=CCNC(=O)NOCC(F)(F)F 308389587 573425902 /nfs/dbraw/zinc/42/59/02/573425902.db2.gz XFRYGXLHADPRBZ-UHFFFAOYSA-N 0 0 198.144 0.966 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](CC)CO 308389480 573428308 /nfs/dbraw/zinc/42/83/08/573428308.db2.gz YYEJZGKUYIESEE-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CCN(CCC#N)Cn1cnnc1 308389460 573428335 /nfs/dbraw/zinc/42/83/35/573428335.db2.gz YXQVKROCFQMQRG-UHFFFAOYSA-N 0 0 179.227 0.471 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@@H](C#N)CC 308389483 573428592 /nfs/dbraw/zinc/42/85/92/573428592.db2.gz YYEJZGKUYIESEE-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CON=CC(=O)N(C)CCC1CC1 308389317 573428616 /nfs/dbraw/zinc/42/86/16/573428616.db2.gz YUSFVLLOYJJJML-UHFFFAOYSA-N 0 0 184.239 0.877 20 30 ACEDRN C#CCONC(=O)Cc1cccnc1 308581292 573431495 /nfs/dbraw/zinc/43/14/95/573431495.db2.gz PHDUSOHSTIOEIT-UHFFFAOYSA-N 0 0 190.202 0.305 20 30 ACEDRN N#CCN(C[C@H](O)CO)C1CCCC1 133725080 573435128 /nfs/dbraw/zinc/43/51/28/573435128.db2.gz WORJGTFWCJZNGZ-JTQLQIEISA-N 0 0 198.266 0.108 20 30 ACEDRN COc1cnn(CCO[C@@H](C)C#N)c1 308582322 573438469 /nfs/dbraw/zinc/43/84/69/573438469.db2.gz KKZIKJFYXUXCHS-QMMMGPOBSA-N 0 0 195.222 0.820 20 30 ACEDRN COc1cnn(CCO[C@H](C)C#N)c1 308582321 573438706 /nfs/dbraw/zinc/43/87/06/573438706.db2.gz KKZIKJFYXUXCHS-MRVPVSSYSA-N 0 0 195.222 0.820 20 30 ACEDRN CCC(=NNCCO)[C@@H]1CCOC1 393519724 573439237 /nfs/dbraw/zinc/43/92/37/573439237.db2.gz OBNBVMNORSQVQU-MRVPVSSYSA-N 0 0 186.255 0.371 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](OC)C(C)C 308390555 573442910 /nfs/dbraw/zinc/44/29/10/573442910.db2.gz ZGOMGNFONARSMT-VIFPVBQESA-N 0 0 183.251 0.749 20 30 ACEDRN CCCCONC(N)=CC(=O)NC 308390543 573442917 /nfs/dbraw/zinc/44/29/17/573442917.db2.gz ZGFIEQXWLWBQFC-UHFFFAOYSA-N 0 0 187.243 0.211 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](CC)CO 308389997 573443702 /nfs/dbraw/zinc/44/37/02/573443702.db2.gz YYEJZGKUYIESEE-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](CC)CO 308389999 573443711 /nfs/dbraw/zinc/44/37/11/573443711.db2.gz YYEJZGKUYIESEE-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN COC[C@@H](C#N)OC(=O)CC1CC1 308390034 573444718 /nfs/dbraw/zinc/44/47/18/573444718.db2.gz YZGNVDFMNAAGMF-MRVPVSSYSA-N 0 0 183.207 0.868 20 30 ACEDRN COC(=O)C[C@@H](C)C(=O)OCC#N 308388892 573447311 /nfs/dbraw/zinc/44/73/11/573447311.db2.gz YPKFMYMMMCJESB-ZCFIWIBFSA-N 0 0 185.179 0.252 20 30 ACEDRN C=C[C@H](COC)NCc1cnnn1C 308589645 573448029 /nfs/dbraw/zinc/44/80/29/573448029.db2.gz JUXSYJVATXFRHM-MRVPVSSYSA-N 0 0 196.254 0.106 20 30 ACEDRN C=C[C@@H](COC)NCc1cnnn1C 308589648 573448907 /nfs/dbraw/zinc/44/89/07/573448907.db2.gz JUXSYJVATXFRHM-QMMMGPOBSA-N 0 0 196.254 0.106 20 30 ACEDRN COC(=O)C[C@H](C)C(=O)OCC#N 308388891 573449731 /nfs/dbraw/zinc/44/97/31/573449731.db2.gz YPKFMYMMMCJESB-LURJTMIESA-N 0 0 185.179 0.252 20 30 ACEDRN C=C[C@H](COC)[NH2+]Cc1cncn1C 308587605 573450444 /nfs/dbraw/zinc/45/04/44/573450444.db2.gz IYJOGGWFKOWPGY-SECBINFHSA-N 0 0 195.266 0.711 20 30 ACEDRN C=C[C@@H](COC)[NH2+]Cc1cncn1C 308587606 573451089 /nfs/dbraw/zinc/45/10/89/573451089.db2.gz IYJOGGWFKOWPGY-VIFPVBQESA-N 0 0 195.266 0.711 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(C#N)cn1 130171117 573454924 /nfs/dbraw/zinc/45/49/24/573454924.db2.gz KHBQTJWWUVEIQW-UHFFFAOYSA-N 0 0 199.213 0.658 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C#N)CC 130170286 573455519 /nfs/dbraw/zinc/45/55/19/573455519.db2.gz XATFPTXJJQRINC-QMMMGPOBSA-N 0 0 164.208 0.628 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C#N)CC 130170487 573455806 /nfs/dbraw/zinc/45/58/06/573455806.db2.gz XATFPTXJJQRINC-MRVPVSSYSA-N 0 0 164.208 0.628 20 30 ACEDRN CC[C@H](C)NC(=O)NCC#CCO 717432495 573458110 /nfs/dbraw/zinc/45/81/10/573458110.db2.gz YBLAXEUBARMJFE-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CCONC(=O)CC[C@@H]1CCCO1 308591960 573462931 /nfs/dbraw/zinc/46/29/31/573462931.db2.gz VYNGOTAGNPJQPO-VIFPVBQESA-N 0 0 197.234 0.627 20 30 ACEDRN COCCON=Cc1cccnc1N 308592692 573466850 /nfs/dbraw/zinc/46/68/50/573466850.db2.gz WLVMPWNPDCNSOO-UHFFFAOYSA-N 0 0 195.222 0.661 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](CC)CO 308391611 573471324 /nfs/dbraw/zinc/47/13/24/573471324.db2.gz ZXMSKXWLJTXSHL-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN Cc1nc(C#N)cc(SCCO)n1 306413213 573471533 /nfs/dbraw/zinc/47/15/33/573471533.db2.gz SBWBYKYYJDIXHN-UHFFFAOYSA-N 0 0 195.247 0.741 20 30 ACEDRN C#CCN(CC)C(=O)CSCC#N 308391840 573471697 /nfs/dbraw/zinc/47/16/97/573471697.db2.gz ZZWOVYOKDKOQHF-UHFFFAOYSA-N 0 0 196.275 0.725 20 30 ACEDRN CS(=O)(=O)[C@@H]1CCC[C@H]1S 83389860 573479090 /nfs/dbraw/zinc/47/90/90/573479090.db2.gz RKPWQTGNMSYYJL-PHDIDXHHSA-N 0 0 180.294 0.882 20 30 ACEDRN C#CCCCNC(=O)N[C@@H](C)CO 308392266 573476588 /nfs/dbraw/zinc/47/65/88/573476588.db2.gz ZEMQCLJARLELDX-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN CS(=O)(=O)[C@@H]1CCC[C@@H]1S 83389858 573476970 /nfs/dbraw/zinc/47/69/70/573476970.db2.gz RKPWQTGNMSYYJL-NTSWFWBYSA-N 0 0 180.294 0.882 20 30 ACEDRN CS(=O)(=O)[C@H]1CCC[C@@H]1S 83389859 573477264 /nfs/dbraw/zinc/47/72/64/573477264.db2.gz RKPWQTGNMSYYJL-WDSKDSINSA-N 0 0 180.294 0.882 20 30 ACEDRN C=C[C@H](COC)NCc1ccn(C)n1 308585197 573478226 /nfs/dbraw/zinc/47/82/26/573478226.db2.gz IBQNSALFSYIGHJ-SECBINFHSA-N 0 0 195.266 0.711 20 30 ACEDRN N#CCCNC(=O)Cc1ccncc1 259467294 573478954 /nfs/dbraw/zinc/47/89/54/573478954.db2.gz PTFPJNXIKYAQRE-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN CS(=O)(=O)[C@H]1CCC[C@H]1S 83389861 573480187 /nfs/dbraw/zinc/48/01/87/573480187.db2.gz RKPWQTGNMSYYJL-RITPCOANSA-N 0 0 180.294 0.882 20 30 ACEDRN N#CCCNC(=O)Cc1cccnc1 259471729 573484638 /nfs/dbraw/zinc/48/46/38/573484638.db2.gz QEJYJKYRUZPBFR-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN CON=C(C)CCC(=O)OC 394330465 573487378 /nfs/dbraw/zinc/48/73/78/573487378.db2.gz QIAQPVDLKWLOBU-UHFFFAOYSA-N 0 0 159.185 0.962 20 30 ACEDRN N#CCC(=O)N[C@H](CO)CC(F)F 308393165 573493420 /nfs/dbraw/zinc/49/34/20/573493420.db2.gz BUYKZNYARDYETJ-YFKPBYRVSA-N 0 0 192.165 0.032 20 30 ACEDRN N#CCC(=O)N[C@@H](CO)CC(F)F 308393164 573498144 /nfs/dbraw/zinc/49/81/44/573498144.db2.gz BUYKZNYARDYETJ-RXMQYKEDSA-N 0 0 192.165 0.032 20 30 ACEDRN Cc1cnn(CC(=O)OCC#N)c1 308393137 573498157 /nfs/dbraw/zinc/49/81/57/573498157.db2.gz ZXVWKUAQWHQLAX-UHFFFAOYSA-N 0 0 179.179 0.258 20 30 ACEDRN C#CCCOC(=O)CCOCC#C 308393156 573497423 /nfs/dbraw/zinc/49/74/23/573497423.db2.gz ZZMOCCFFGRSYCM-UHFFFAOYSA-N 0 0 180.203 0.593 20 30 ACEDRN C#CC[C@@H]([NH2+][C@H](C)COC)C(=O)[O-] 1588421754 983442256 /nfs/dbraw/zinc/44/22/56/983442256.db2.gz NSUVZCGLGWEQMA-HTQZYQBOSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@H]([NH2+][C@@H](C)COC)C(=O)[O-] 1588421757 983442703 /nfs/dbraw/zinc/44/27/03/983442703.db2.gz NSUVZCGLGWEQMA-YUMQZZPRSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@H]([NH2+][C@H](C)COC)C(=O)[O-] 1588421756 983442720 /nfs/dbraw/zinc/44/27/20/983442720.db2.gz NSUVZCGLGWEQMA-SFYZADRCSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@@H]([NH2+][C@@H](C)COC)C(=O)[O-] 1588421755 983442824 /nfs/dbraw/zinc/44/28/24/983442824.db2.gz NSUVZCGLGWEQMA-JGVFFNPUSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@@H]([NH2+]C[C@@H](C)OC)C(=O)[O-] 1588421847 983443127 /nfs/dbraw/zinc/44/31/27/983443127.db2.gz DJRNTDKDEYGXBA-HTQZYQBOSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@H]([NH2+]C[C@@H](C)OC)C(=O)[O-] 1588421850 983443220 /nfs/dbraw/zinc/44/32/20/983443220.db2.gz DJRNTDKDEYGXBA-SFYZADRCSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@@H]([NH2+]C[C@H](C)OC)C(=O)[O-] 1588421848 983443233 /nfs/dbraw/zinc/44/32/33/983443233.db2.gz DJRNTDKDEYGXBA-JGVFFNPUSA-N 0 0 185.223 0.087 20 30 ACEDRN C#CC[C@H]([NH2+]C[C@H](C)OC)C(=O)[O-] 1588421851 983443240 /nfs/dbraw/zinc/44/32/40/983443240.db2.gz DJRNTDKDEYGXBA-YUMQZZPRSA-N 0 0 185.223 0.087 20 30 ACEDRN C=CCN(CC=C)C(=O)C(=C)CO 308398031 573502210 /nfs/dbraw/zinc/50/22/10/573502210.db2.gz GNZNNEFICILHLT-UHFFFAOYSA-N 0 0 181.235 0.736 20 30 ACEDRN COCC#CCOC(=O)CC1CC1 308399325 573503717 /nfs/dbraw/zinc/50/37/17/573503717.db2.gz GHQQAMADPFINAK-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C/C=C/C=C\C(=O)NCC#CCO 717459496 573504075 /nfs/dbraw/zinc/50/40/75/573504075.db2.gz JZVSEQKDJSWOAJ-SWBALALESA-N 0 0 179.219 0.231 20 30 ACEDRN C#CC[C@@H]([NH2+][C@@H](CC)COC)C(=O)[O-] 1588422447 983446262 /nfs/dbraw/zinc/44/62/62/983446262.db2.gz YJKILBSBDORWBC-DTWKUNHWSA-N 0 0 199.250 0.478 20 30 ACEDRN C#CC[C@H]([NH2+][C@@H](CC)COC)C(=O)[O-] 1588422448 983446304 /nfs/dbraw/zinc/44/63/04/983446304.db2.gz YJKILBSBDORWBC-IUCAKERBSA-N 0 0 199.250 0.478 20 30 ACEDRN C#CC[C@H]([NH2+][C@H](CC)COC)C(=O)[O-] 1588422446 983446432 /nfs/dbraw/zinc/44/64/32/983446432.db2.gz YJKILBSBDORWBC-BDAKNGLRSA-N 0 0 199.250 0.478 20 30 ACEDRN C#CC[C@@H]([NH2+][C@H](CC)COC)C(=O)[O-] 1588422449 983446486 /nfs/dbraw/zinc/44/64/86/983446486.db2.gz YJKILBSBDORWBC-RKDXNWHRSA-N 0 0 199.250 0.478 20 30 ACEDRN C#CC[C@@H]([NH2+]CC1(F)CC1)C(=O)[O-] 1588422506 983446672 /nfs/dbraw/zinc/44/66/72/983446672.db2.gz KUCBNQSBKPVGDL-SSDOTTSWSA-N 0 0 185.198 0.555 20 30 ACEDRN C#CC[C@H]([NH2+]CC1(F)CC1)C(=O)[O-] 1588422509 983446747 /nfs/dbraw/zinc/44/67/47/983446747.db2.gz KUCBNQSBKPVGDL-ZETCQYMHSA-N 0 0 185.198 0.555 20 30 ACEDRN C#CC[C@@H]([NH2+]CC1(C)CC1)C(=O)[O-] 1588422579 983447164 /nfs/dbraw/zinc/44/71/64/983447164.db2.gz LICISGDBDOITDG-MRVPVSSYSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CC[C@H]([NH2+]CC1(C)CC1)C(=O)[O-] 1588422580 983447253 /nfs/dbraw/zinc/44/72/53/983447253.db2.gz LICISGDBDOITDG-QMMMGPOBSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CC[C@H]([NH2+][C@@H]1CO[C@H](C)C1)C(=O)[O-] 1588422558 983447265 /nfs/dbraw/zinc/44/72/65/983447265.db2.gz LBFHOJDOVICLTG-VGMNWLOBSA-N 0 0 197.234 0.230 20 30 ACEDRN C#CC[C@H]([NH2+][C@H]1CO[C@@H](C)C1)C(=O)[O-] 1588422560 983447295 /nfs/dbraw/zinc/44/72/95/983447295.db2.gz LBFHOJDOVICLTG-YIZRAAEISA-N 0 0 197.234 0.230 20 30 ACEDRN C#CC[C@H]([NH2+][C@@H]1CO[C@@H](C)C1)C(=O)[O-] 1588422552 983447338 /nfs/dbraw/zinc/44/73/38/983447338.db2.gz LBFHOJDOVICLTG-CIUDSAMLSA-N 0 0 197.234 0.230 20 30 ACEDRN C#CC[C@H]([NH2+][C@H]1CO[C@H](C)C1)C(=O)[O-] 1588422556 983447343 /nfs/dbraw/zinc/44/73/43/983447343.db2.gz LBFHOJDOVICLTG-HLTSFMKQSA-N 0 0 197.234 0.230 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](C)OCC 308400330 573506292 /nfs/dbraw/zinc/50/62/92/573506292.db2.gz GSUZBBQZVOJORH-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C=C[C@H](O)C(=O)OCC1(C)COC1 308399581 573507443 /nfs/dbraw/zinc/50/74/43/573507443.db2.gz HNIIBFFCEPDTHV-ZETCQYMHSA-N 0 0 186.207 0.113 20 30 ACEDRN O=C[C@@H]1CCn2ncnc2C1 107325154 573507738 /nfs/dbraw/zinc/50/77/38/573507738.db2.gz WOVDCCKWHXHBDC-ZCFIWIBFSA-N 0 0 151.169 0.039 20 30 ACEDRN C#CC[C@H]([NH2+]CC(C)C)C(=O)[O-] 1588423012 983449710 /nfs/dbraw/zinc/44/97/10/983449710.db2.gz UHMKIIOINFRCAU-QMMMGPOBSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CC[C@@H]([NH2+]CC(C)C)C(=O)[O-] 1588423011 983449808 /nfs/dbraw/zinc/44/98/08/983449808.db2.gz UHMKIIOINFRCAU-MRVPVSSYSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CC[C@H]([NH2+]C[C@H]1C[C@H]1C)C(=O)[O-] 1588423208 983451214 /nfs/dbraw/zinc/45/12/14/983451214.db2.gz ZIBOCPABEDGEHY-HLTSFMKQSA-N 0 0 181.235 0.709 20 30 ACEDRN C#CC[C@H]([NH2+]C[C@@H]1C[C@@H]1C)C(=O)[O-] 1588423207 983451241 /nfs/dbraw/zinc/45/12/41/983451241.db2.gz ZIBOCPABEDGEHY-CIUDSAMLSA-N 0 0 181.235 0.709 20 30 ACEDRN C#CC[C@H]([NH2+]C[C@H]1C[C@@H]1C)C(=O)[O-] 1588423210 983451255 /nfs/dbraw/zinc/45/12/55/983451255.db2.gz ZIBOCPABEDGEHY-YIZRAAEISA-N 0 0 181.235 0.709 20 30 ACEDRN C#CC[C@H]([NH2+]C[C@@H]1C[C@H]1C)C(=O)[O-] 1588423209 983451357 /nfs/dbraw/zinc/45/13/57/983451357.db2.gz ZIBOCPABEDGEHY-VGMNWLOBSA-N 0 0 181.235 0.709 20 30 ACEDRN C#C[C@H](CC)NC(=O)OCCOC 308397021 573510611 /nfs/dbraw/zinc/51/06/11/573510611.db2.gz FNNWUEJDYGYJLZ-MRVPVSSYSA-N 0 0 185.223 0.771 20 30 ACEDRN COC[C@@H](C)NN=Cc1cc[nH]n1 308396495 573511326 /nfs/dbraw/zinc/51/13/26/573511326.db2.gz DKFWJLMACLIMOU-SSDOTTSWSA-N 0 0 182.227 0.368 20 30 ACEDRN COC[C@H](C)NN=Cc1cc[nH]n1 308396496 573511410 /nfs/dbraw/zinc/51/14/10/573511410.db2.gz DKFWJLMACLIMOU-ZETCQYMHSA-N 0 0 182.227 0.368 20 30 ACEDRN C#CCC1([NH2+]CC(=O)[O-])CCC1 1588427990 983459428 /nfs/dbraw/zinc/45/94/28/983459428.db2.gz VMKZDQAWZQGBRC-UHFFFAOYSA-N 0 0 167.208 0.607 20 30 ACEDRN C#CCC1([NH2+]CC(=O)[O-])CCOCC1 1588428023 983459471 /nfs/dbraw/zinc/45/94/71/983459471.db2.gz XMVNKWWKPZIAHJ-UHFFFAOYSA-N 0 0 197.234 0.233 20 30 ACEDRN C#CCCOC(=O)[C@H](C)OC 393640411 573522256 /nfs/dbraw/zinc/52/22/56/573522256.db2.gz UYZRLONDZHPSQQ-ZETCQYMHSA-N 0 0 156.181 0.588 20 30 ACEDRN C#CCCOC(=O)[C@@H](C)OC 393640410 573524782 /nfs/dbraw/zinc/52/47/82/573524782.db2.gz UYZRLONDZHPSQQ-SSDOTTSWSA-N 0 0 156.181 0.588 20 30 ACEDRN C#CC(=O)NCC1(O)CCCC1 83467746 573524954 /nfs/dbraw/zinc/52/49/54/573524954.db2.gz QAUHLJZJBVRQLC-UHFFFAOYSA-N 0 0 167.208 0.041 20 30 ACEDRN N#Cc1cncnc1SC1COC1 306281696 573525874 /nfs/dbraw/zinc/52/58/74/573525874.db2.gz KQJJOOJRAIUUSG-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN CC(C)CNN=Cc1cnn(C)n1 393532727 573540061 /nfs/dbraw/zinc/54/00/61/573540061.db2.gz YHXYGWXAUWEYAY-UHFFFAOYSA-N 0 0 181.243 0.395 20 30 ACEDRN C#CCC[NH2+][C@@](C)(CCF)C(=O)[O-] 1588453596 983476516 /nfs/dbraw/zinc/47/65/16/983476516.db2.gz FTLUJWGGVHMNHV-VIFPVBQESA-N 0 0 187.214 0.802 20 30 ACEDRN C#CCC[NH2+][C@](C)(CCF)C(=O)[O-] 1588453595 983476612 /nfs/dbraw/zinc/47/66/12/983476612.db2.gz FTLUJWGGVHMNHV-SECBINFHSA-N 0 0 187.214 0.802 20 30 ACEDRN C#CCC[NH2+][C@H](CC(=O)[O-])C1CC1 1588453760 983477306 /nfs/dbraw/zinc/47/73/06/983477306.db2.gz ROYUBNXVZRSOOP-SECBINFHSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCC[NH2+][C@]1(CC(=O)[O-])CCOC1 1588453751 983477346 /nfs/dbraw/zinc/47/73/46/983477346.db2.gz RGTNMLDZHICNMW-JTQLQIEISA-N 0 0 197.234 0.233 20 30 ACEDRN C#CCC[NH2+][C@@H](CC(=O)[O-])C1CC1 1588453761 983477457 /nfs/dbraw/zinc/47/74/57/983477457.db2.gz ROYUBNXVZRSOOP-VIFPVBQESA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCC[NH2+][C@@]1(CC(=O)[O-])CCOC1 1588453752 983477503 /nfs/dbraw/zinc/47/75/03/983477503.db2.gz RGTNMLDZHICNMW-SNVBAGLBSA-N 0 0 197.234 0.233 20 30 ACEDRN CCOCC(=O)n1ncc(C#N)c1N 308619436 573543567 /nfs/dbraw/zinc/54/35/67/573543567.db2.gz UEXURJQLIKNNLW-UHFFFAOYSA-N 0 0 194.194 0.014 20 30 ACEDRN C#CCC[NH2+][C@@H](CC=C)C(=O)[O-] 1588453814 983477906 /nfs/dbraw/zinc/47/79/06/983477906.db2.gz WBTXYUFNXCHKLT-QMMMGPOBSA-N 0 0 167.208 0.629 20 30 ACEDRN C#CCC[NH2+][C@H](CC=C)C(=O)[O-] 1588453813 983477909 /nfs/dbraw/zinc/47/79/09/983477909.db2.gz WBTXYUFNXCHKLT-MRVPVSSYSA-N 0 0 167.208 0.629 20 30 ACEDRN C#CC[N@@H+](C)CC1(CC(=O)[O-])CC1 1588461013 983488338 /nfs/dbraw/zinc/48/83/38/983488338.db2.gz BQVMYHXEGCXASW-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN C=C[C@H](COC)NCc1cn(C)nn1 308620667 573557971 /nfs/dbraw/zinc/55/79/71/573557971.db2.gz SXQWGMSGIOEUKG-MRVPVSSYSA-N 0 0 196.254 0.106 20 30 ACEDRN Cc1nnsc1C(=O)NCC#N 83575266 573558076 /nfs/dbraw/zinc/55/80/76/573558076.db2.gz NLGWFNNSGORUFG-UHFFFAOYSA-N 0 0 182.208 0.100 20 30 ACEDRN N#Cc1cnnc(-n2ccnc2)c1 306656005 573558668 /nfs/dbraw/zinc/55/86/68/573558668.db2.gz LDYYFRUXPMKQAQ-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN Cc1nnsc1C(=O)N(C)CC#N 83575278 573558675 /nfs/dbraw/zinc/55/86/75/573558675.db2.gz XXOKMSUCJPFMNU-UHFFFAOYSA-N 0 0 196.235 0.442 20 30 ACEDRN FC(F)(F)CNN=Cc1ncc[nH]1 393535943 573560741 /nfs/dbraw/zinc/56/07/41/573560741.db2.gz DUOPXRLNTMOQNX-UHFFFAOYSA-N 0 0 192.144 0.896 20 30 ACEDRN C#CC1CCN(C(C)=O)CC1 145200793 573560832 /nfs/dbraw/zinc/56/08/32/573560832.db2.gz PBMXIHNKFXZVGP-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CC[N@H+](C1CCC1)[C@@H](C)C(=O)[O-] 1588464012 983492730 /nfs/dbraw/zinc/49/27/30/983492730.db2.gz SQJGNWUAADLPBR-QMMMGPOBSA-N 0 0 181.235 0.947 20 30 ACEDRN C#CC[N@H+](C1CCC1)[C@H](C)C(=O)[O-] 1588464011 983492836 /nfs/dbraw/zinc/49/28/36/983492836.db2.gz SQJGNWUAADLPBR-MRVPVSSYSA-N 0 0 181.235 0.947 20 30 ACEDRN COc1ccc(C=NNCCO)cc1 308623297 573564591 /nfs/dbraw/zinc/56/45/91/573564591.db2.gz HPHMOLRSGGSFJA-UHFFFAOYSA-N 0 0 194.234 0.611 20 30 ACEDRN C#CC[N@@H+](CC)CC1(C(=O)[O-])CC1 1588467715 983499016 /nfs/dbraw/zinc/49/90/16/983499016.db2.gz CKZHROWZVQXFIA-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCOC(=O)Cc1cnn(C)c1 308401598 573576652 /nfs/dbraw/zinc/57/66/52/573576652.db2.gz IRMOIGYRRALSQL-UHFFFAOYSA-N 0 0 178.191 0.139 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC(=O)C1 145280464 573576125 /nfs/dbraw/zinc/57/61/25/573576125.db2.gz MDRYQWKLZKVUQU-SSDOTTSWSA-N 0 0 165.192 0.105 20 30 ACEDRN C#CC[N@H+]1CC2CC1(C(=O)[O-])C2 1588471465 983506745 /nfs/dbraw/zinc/50/67/45/983506745.db2.gz PNHDPQWVXACDCT-UHFFFAOYSA-N 0 0 165.192 0.169 20 30 ACEDRN O=C(CSCc1ccncc1)NO 308401016 573580130 /nfs/dbraw/zinc/58/01/30/573580130.db2.gz INVZFGJLUYOCPU-UHFFFAOYSA-N 0 0 198.247 0.820 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](CC)CC#N 308403913 573583427 /nfs/dbraw/zinc/58/34/27/573583427.db2.gz IPCYBRMNIFWUMM-QMMMGPOBSA-N 0 0 182.223 0.343 20 30 ACEDRN O=C(NO)C1Cc2ccccc2C1 90741703 573580959 /nfs/dbraw/zinc/58/09/59/573580959.db2.gz ULNDVRYGVXJEGF-UHFFFAOYSA-N 0 0 177.203 0.907 20 30 ACEDRN COCC#CCOC(=O)C1CCC1 308403499 573581215 /nfs/dbraw/zinc/58/12/15/573581215.db2.gz IKHCOLMGZIVJSO-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=O)OC[C@@H]1CCCO1 308402266 573581738 /nfs/dbraw/zinc/58/17/38/573581738.db2.gz JGVSMPRDDYEGOB-QMMMGPOBSA-N 0 0 183.207 0.525 20 30 ACEDRN C=C(CO)C(=O)N[C@H](CC)CC#N 308403912 573582576 /nfs/dbraw/zinc/58/25/76/573582576.db2.gz IPCYBRMNIFWUMM-MRVPVSSYSA-N 0 0 182.223 0.343 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(COC)CC1 308403478 573583025 /nfs/dbraw/zinc/58/30/25/573583025.db2.gz IJEPKWKMUNPPSH-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=O)CCC 308402503 573583336 /nfs/dbraw/zinc/58/33/36/573583336.db2.gz JLWLMEWBOFBWFK-MRVPVSSYSA-N 0 0 186.207 0.446 20 30 ACEDRN N#CCCCOC(=O)C1CC(=O)C1 308402501 573584612 /nfs/dbraw/zinc/58/46/12/573584612.db2.gz JLVVSZWQWFDHRR-UHFFFAOYSA-N 0 0 181.191 0.812 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(COC)CC1 308403479 573584870 /nfs/dbraw/zinc/58/48/70/573584870.db2.gz IJEPKWKMUNPPSH-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)C(F)F 308404847 573586911 /nfs/dbraw/zinc/58/69/11/573586911.db2.gz LAHDBKMFTXIKLK-ZCFIWIBFSA-N 0 0 193.193 0.552 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)C(F)F 308404846 573588694 /nfs/dbraw/zinc/58/86/94/573588694.db2.gz LAHDBKMFTXIKLK-LURJTMIESA-N 0 0 193.193 0.552 20 30 ACEDRN C#CC[N@@H+](C)CCCC(=O)OCC 308404525 573589789 /nfs/dbraw/zinc/58/97/89/573589789.db2.gz IWMJVDYECXGDCN-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN CC[C@H](C)NN=C1C(=O)OC[C@H]1C 308404946 573589873 /nfs/dbraw/zinc/58/98/73/573589873.db2.gz JCHIXVKABFEEQY-RQJHMYQMSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCNC(=O)N[C@H](C#C)CCC 308404553 573591339 /nfs/dbraw/zinc/59/13/39/573591339.db2.gz IYGJMJLILVBXGQ-SECBINFHSA-N 0 0 178.235 0.721 20 30 ACEDRN C#CCNC(=O)N[C@@H](C#C)CCC 308404554 573591522 /nfs/dbraw/zinc/59/15/22/573591522.db2.gz IYGJMJLILVBXGQ-VIFPVBQESA-N 0 0 178.235 0.721 20 30 ACEDRN N#Cc1cnn(Cc2cnns2)c1 306161176 573593821 /nfs/dbraw/zinc/59/38/21/573593821.db2.gz GGRYPUNSPRKNLQ-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN C#CC[N@H+]1CCSC[C@H](C(=O)[O-])C1 1588479460 983519584 /nfs/dbraw/zinc/51/95/84/983519584.db2.gz PFDPCSOFJRPRTR-MRVPVSSYSA-N 0 0 199.275 0.369 20 30 ACEDRN C#CC[N@H+]1CCSC[C@@H](C(=O)[O-])C1 1588479461 983519820 /nfs/dbraw/zinc/51/98/20/983519820.db2.gz PFDPCSOFJRPRTR-QMMMGPOBSA-N 0 0 199.275 0.369 20 30 ACEDRN Cn1cnc(C=NNCC(F)F)c1 308405328 573594943 /nfs/dbraw/zinc/59/49/43/573594943.db2.gz LIPNQDSNZMVUEB-UHFFFAOYSA-N 0 0 188.181 0.609 20 30 ACEDRN C=C[C@H](CO)NCC(=O)OC(C)C 717505229 573597672 /nfs/dbraw/zinc/59/76/72/573597672.db2.gz OYBLEFJPNWGQLV-MRVPVSSYSA-N 0 0 187.239 0.075 20 30 ACEDRN C#CC[NH2+]C1(CC(=O)[O-])CC1 1588485176 983524007 /nfs/dbraw/zinc/52/40/07/983524007.db2.gz GGHAQGHGZDVHEX-UHFFFAOYSA-N 0 0 153.181 0.217 20 30 ACEDRN C#CC[NH2+][C@](C)(CCF)C(=O)[O-] 1588485376 983524885 /nfs/dbraw/zinc/52/48/85/983524885.db2.gz MSYNSIZWKBPQOW-MRVPVSSYSA-N 0 0 173.187 0.412 20 30 ACEDRN C#CC[NH2+][C@@](C)(CCF)C(=O)[O-] 1588485379 983524964 /nfs/dbraw/zinc/52/49/64/983524964.db2.gz MSYNSIZWKBPQOW-QMMMGPOBSA-N 0 0 173.187 0.412 20 30 ACEDRN C#CC[NH2+]C1(CC(=O)[O-])CCCC1 1588485468 983525457 /nfs/dbraw/zinc/52/54/57/983525457.db2.gz QQDKTTRIQAGCHN-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN C#CC[NH2+][C@H](CC=C)C(=O)[O-] 1588485566 983526027 /nfs/dbraw/zinc/52/60/27/983526027.db2.gz XNKDITCHKUWCTE-SSDOTTSWSA-N 0 0 153.181 0.239 20 30 ACEDRN C#CC[NH2+][C@@H](CC=C)C(=O)[O-] 1588485567 983526206 /nfs/dbraw/zinc/52/62/06/983526206.db2.gz XNKDITCHKUWCTE-ZETCQYMHSA-N 0 0 153.181 0.239 20 30 ACEDRN C#CC[NH2+][C@H]1CCCC[C@H]1C(=O)[O-] 1588486232 983526948 /nfs/dbraw/zinc/52/69/48/983526948.db2.gz NLLYYAMPFCTONU-BDAKNGLRSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCOCC[N@H+]1CC[C@H](C(=O)[O-])C1 1588490974 983534480 /nfs/dbraw/zinc/53/44/80/983534480.db2.gz AWXAEDXFLIAJLM-VIFPVBQESA-N 0 0 197.234 0.043 20 30 ACEDRN C#CCOCC[N@H+]1CC[C@@H](C(=O)[O-])C1 1588490973 983534516 /nfs/dbraw/zinc/53/45/16/983534516.db2.gz AWXAEDXFLIAJLM-SECBINFHSA-N 0 0 197.234 0.043 20 30 ACEDRN C#CCOCC[NH2+][C@@H](C(=O)[O-])C(C)C 1588491341 983535822 /nfs/dbraw/zinc/53/58/22/983535822.db2.gz KQHDWZMKEUNLFO-SECBINFHSA-N 0 0 199.250 0.335 20 30 ACEDRN C#CCCCS(=O)(=O)N(C)CC#C 308406194 573614817 /nfs/dbraw/zinc/61/48/17/573614817.db2.gz JUMNWYMINHBGKK-UHFFFAOYSA-N 0 0 199.275 0.295 20 30 ACEDRN C#CCOCC[NH2+]C(C)(C)CC(=O)[O-] 1588491748 983537363 /nfs/dbraw/zinc/53/73/63/983537363.db2.gz URJJSWDHJCACBR-UHFFFAOYSA-N 0 0 199.250 0.479 20 30 ACEDRN C#CCOCC[N@@H+](CC)CCC(=O)[O-] 1588491865 983538029 /nfs/dbraw/zinc/53/80/29/983538029.db2.gz YUTJJEIJKCYBLR-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN C#CCOCC[NH2+][C@H](CC=C)C(=O)[O-] 1588491852 983538073 /nfs/dbraw/zinc/53/80/73/983538073.db2.gz YIVKOVJEYBSPOO-SECBINFHSA-N 0 0 197.234 0.255 20 30 ACEDRN C#CCOCC[NH2+][C@@H](CC=C)C(=O)[O-] 1588491854 983538131 /nfs/dbraw/zinc/53/81/31/983538131.db2.gz YIVKOVJEYBSPOO-VIFPVBQESA-N 0 0 197.234 0.255 20 30 ACEDRN COC(=O)c1c[nH]c(SCC#N)n1 308407740 573617447 /nfs/dbraw/zinc/61/74/47/573617447.db2.gz KKSIHNRSDQQLPD-UHFFFAOYSA-N 0 0 197.219 0.812 20 30 ACEDRN C#CCNC(=O)N(C)CC(C)(C)O 308407784 573617630 /nfs/dbraw/zinc/61/76/30/573617630.db2.gz KMNDZUOFRKPOEU-UHFFFAOYSA-N 0 0 184.239 0.032 20 30 ACEDRN O=C(CCOC[C@@H]1CCCO1)NO 308407535 573617703 /nfs/dbraw/zinc/61/77/03/573617703.db2.gz MQIHMQWWRSKERT-ZETCQYMHSA-N 0 0 189.211 0.078 20 30 ACEDRN CCCCNN=C1C(=O)OC[C@H]1C 308407387 573618091 /nfs/dbraw/zinc/61/80/91/573618091.db2.gz KGIIWNASRVZUDQ-SSDOTTSWSA-N 0 0 184.239 0.925 20 30 ACEDRN C#CCNC(=O)CCc1cscn1 308407510 573618475 /nfs/dbraw/zinc/61/84/75/573618475.db2.gz MOFILGSYMZVFHY-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN CCCCNN=C1C(=O)OC[C@@H]1C 308407388 573619313 /nfs/dbraw/zinc/61/93/13/573619313.db2.gz KGIIWNASRVZUDQ-ZETCQYMHSA-N 0 0 184.239 0.925 20 30 ACEDRN C#CCN(C)C(=O)C1(COC)CC1 308408027 573620153 /nfs/dbraw/zinc/62/01/53/573620153.db2.gz KNSDRPOAEIKBPK-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C=CCOCCCC(=O)OCCO 308407795 573620442 /nfs/dbraw/zinc/62/04/42/573620442.db2.gz MVTQSPAXKBTMDY-UHFFFAOYSA-N 0 0 188.223 0.505 20 30 ACEDRN C=CCCC(=O)OCC(=O)N(C)C 308408074 573620366 /nfs/dbraw/zinc/62/03/66/573620366.db2.gz KQILVLPPIGMCJH-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN C#CCOCCC(=O)NCC(F)F 308408202 573626339 /nfs/dbraw/zinc/62/63/39/573626339.db2.gz NAIGJXGHRUACEC-UHFFFAOYSA-N 0 0 191.177 0.408 20 30 ACEDRN COCC(C)(C)NC(=O)C=NOC 308409500 573631354 /nfs/dbraw/zinc/63/13/54/573631354.db2.gz LBOPMIRDFHDQHX-UHFFFAOYSA-N 0 0 188.227 0.160 20 30 ACEDRN C#CCN(C)C(=O)C[C@@H]1CCCO1 130640004 573631331 /nfs/dbraw/zinc/63/13/31/573631331.db2.gz XJNPFICUELCXTQ-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC[N@@H+](CCO)C1CCOCC1 308409658 573631126 /nfs/dbraw/zinc/63/11/26/573631126.db2.gz NRWJCRJOZGASCV-UHFFFAOYSA-N 0 0 183.251 0.093 20 30 ACEDRN N#Cc1cncn(C/C=C/Cl)c1=O 306168262 573633231 /nfs/dbraw/zinc/63/32/31/573633231.db2.gz JRLQZIYJJXMYFL-OWOJBTEDSA-N 0 0 195.609 0.867 20 30 ACEDRN COC1CN(c2ccnc(C#N)c2)C1 306161790 573633601 /nfs/dbraw/zinc/63/36/01/573633601.db2.gz USFINHDPHQFLQO-UHFFFAOYSA-N 0 0 189.218 0.788 20 30 ACEDRN C=CCNC(=O)NCCC(C)(C)O 393545608 573639846 /nfs/dbraw/zinc/63/98/46/573639846.db2.gz FNAGLXSCJBVGHZ-UHFFFAOYSA-N 0 0 186.255 0.633 20 30 ACEDRN CCO/C=C/C(=O)NC1(C#N)CC1 393545677 573641994 /nfs/dbraw/zinc/64/19/94/573641994.db2.gz JBZYGKFWESOZIG-ZZXKWVIFSA-N 0 0 180.207 0.709 20 30 ACEDRN C#CCN(C)C(=O)CCn1cccn1 130651332 573642197 /nfs/dbraw/zinc/64/21/97/573642197.db2.gz SHGSFEHIQBWOCN-UHFFFAOYSA-N 0 0 191.234 0.365 20 30 ACEDRN C#CCN(C)C(=O)CCCOC 130662926 573644124 /nfs/dbraw/zinc/64/41/24/573644124.db2.gz LGKJWLYWKMFREW-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CCN(C)C(=O)C[C@@H](C)COC 130672836 573644427 /nfs/dbraw/zinc/64/44/27/573644427.db2.gz JNACPKHKJABHOF-SECBINFHSA-N 0 0 183.251 0.751 20 30 ACEDRN C#CCN(C)C(=O)C[C@H](C)COC 130672612 573644727 /nfs/dbraw/zinc/64/47/27/573644727.db2.gz JNACPKHKJABHOF-VIFPVBQESA-N 0 0 183.251 0.751 20 30 ACEDRN C#CCNC(=O)COC1CCCC1 308410230 573647043 /nfs/dbraw/zinc/64/70/43/573647043.db2.gz NYNXOWIPAPHXTF-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN N#CCNC(=O)[C@@H](O)c1ccccc1 224500935 573657976 /nfs/dbraw/zinc/65/79/76/573657976.db2.gz DSNKHDAFJXWGEC-VIFPVBQESA-N 0 0 190.202 0.360 20 30 ACEDRN O=C(NO)c1ccc([N+](=O)[O-])s1 218023511 573659920 /nfs/dbraw/zinc/65/99/20/573659920.db2.gz BXEWALAZTMDXJN-UHFFFAOYSA-N 0 0 188.164 0.775 20 30 ACEDRN C#CCN(C)C(=O)CCOC 130707615 573659978 /nfs/dbraw/zinc/65/99/78/573659978.db2.gz WZJBMJAGEYZLIZ-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN C#CCN(C)C(=O)CCCOCC 130708249 573661445 /nfs/dbraw/zinc/66/14/45/573661445.db2.gz LXAFFIBTZZPWPU-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN Cc1nc(C)c(C(=O)NO)s1 218023937 573661847 /nfs/dbraw/zinc/66/18/47/573661847.db2.gz FZQCQNUEAXREHW-UHFFFAOYSA-N 0 0 172.209 0.879 20 30 ACEDRN C=CCCOCC(=O)OCCOC 308416361 573667024 /nfs/dbraw/zinc/66/70/24/573667024.db2.gz NHLCEFDTHRIPHH-UHFFFAOYSA-N 0 0 188.223 0.769 20 30 ACEDRN C=CCNC(=O)C(=O)OC(C)(C)C 258861866 573669364 /nfs/dbraw/zinc/66/93/64/573669364.db2.gz CHTDRCSDUMMGEC-UHFFFAOYSA-N 0 0 185.223 0.630 20 30 ACEDRN C#CCCOC(=O)c1ccnn1C 308412360 573670275 /nfs/dbraw/zinc/67/02/75/573670275.db2.gz OZDWZWVMTHJCJZ-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C=CCOC(=O)C1(C(N)=O)CCC1 308411936 573672385 /nfs/dbraw/zinc/67/23/85/573672385.db2.gz OWSAFVMUIHMRIF-UHFFFAOYSA-N 0 0 183.207 0.371 20 30 ACEDRN Cc1[nH]cnc1C=NNCC(F)F 393547210 573674495 /nfs/dbraw/zinc/67/44/95/573674495.db2.gz IRSZASFBEJZSAE-UHFFFAOYSA-N 0 0 188.181 0.907 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1nncn1C 308414998 573677441 /nfs/dbraw/zinc/67/74/41/573677441.db2.gz JNJIEYUDMXFDEW-MRVPVSSYSA-N 0 0 193.254 0.407 20 30 ACEDRN C=CCCC(=O)NCCOC(N)=O 308414523 573677748 /nfs/dbraw/zinc/67/77/48/573677748.db2.gz QDIMIGRUVAWPSI-UHFFFAOYSA-N 0 0 186.211 0.164 20 30 ACEDRN CC#CCCNC(=O)OCCOC 308414360 573677637 /nfs/dbraw/zinc/67/76/37/573677637.db2.gz PZLYOJBDWXNVST-UHFFFAOYSA-N 0 0 185.223 0.772 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1nncn1C 308414999 573678237 /nfs/dbraw/zinc/67/82/37/573678237.db2.gz JNJIEYUDMXFDEW-QMMMGPOBSA-N 0 0 193.254 0.407 20 30 ACEDRN C#CCOCCOC(=O)CC1CC1 308413068 573680081 /nfs/dbraw/zinc/68/00/81/573680081.db2.gz PKTCEKLMXMNEFJ-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCN(CC)CC(=O)NC1CC1 308413683 573680016 /nfs/dbraw/zinc/68/00/16/573680016.db2.gz MLWCRHGUGUOOHG-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN C[N@@H+](CC(=O)[O-])C[C@H](C#N)CCC#N 737988357 573680165 /nfs/dbraw/zinc/68/01/65/573680165.db2.gz VYNLCCCJFKAVDR-QMMMGPOBSA-N 0 0 195.222 0.446 20 30 ACEDRN C[N@@H+](CC(=O)[O-])C[C@@H](C#N)CCC#N 737988356 573680733 /nfs/dbraw/zinc/68/07/33/573680733.db2.gz VYNLCCCJFKAVDR-MRVPVSSYSA-N 0 0 195.222 0.446 20 30 ACEDRN COCCOC(=O)NC[C@H](C)C#N 393588488 573681047 /nfs/dbraw/zinc/68/10/47/573681047.db2.gz HARQKAYCAOPXAF-SSDOTTSWSA-N 0 0 186.211 0.519 20 30 ACEDRN C#CC(=O)N[C@H](CO)CC1CCC1 308415602 573682969 /nfs/dbraw/zinc/68/29/69/573682969.db2.gz QPAMJHXUBGQBKZ-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC[N@@H+](CCC(=O)[O-])CC1CC1 308416133 573683062 /nfs/dbraw/zinc/68/30/62/573683062.db2.gz QWYFUVLHCFSZDY-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN C=CCCOC(=O)c1cnn(C)c1N 308674265 573683064 /nfs/dbraw/zinc/68/30/64/573683064.db2.gz VSOXYYQRPMRJIM-UHFFFAOYSA-N 0 0 195.222 0.735 20 30 ACEDRN N#CCC(=O)N[C@@H](CCO)C1CC1 308415639 573683177 /nfs/dbraw/zinc/68/31/77/573683177.db2.gz QQUDDFTXNQXXMR-QMMMGPOBSA-N 0 0 182.223 0.177 20 30 ACEDRN CC#CC(=O)NOCCOC(C)C 308420694 573683259 /nfs/dbraw/zinc/68/32/59/573683259.db2.gz SQOOBFGFJHJMMX-UHFFFAOYSA-N 0 0 185.223 0.483 20 30 ACEDRN C#CCNC(=O)CCc1nccs1 308420065 573684253 /nfs/dbraw/zinc/68/42/53/573684253.db2.gz SHZXQJCJBLNLDD-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN C#CCN[C@H](C)c1nnnn1C1CC1 308673360 573684483 /nfs/dbraw/zinc/68/44/83/573684483.db2.gz VNWDVBXFZSKDFJ-SSDOTTSWSA-N 0 0 191.238 0.292 20 30 ACEDRN C#CCN[C@@H](C)c1nnnn1C1CC1 308673361 573684849 /nfs/dbraw/zinc/68/48/49/573684849.db2.gz VNWDVBXFZSKDFJ-ZETCQYMHSA-N 0 0 191.238 0.292 20 30 ACEDRN C[C@H]1COC(=O)C1=NOCC1CC1 308416032 573684942 /nfs/dbraw/zinc/68/49/42/573684942.db2.gz QVAMUCWJHQWOLA-LURJTMIESA-N 0 0 183.207 0.962 20 30 ACEDRN CC#CCC[N@@H+](CC)CC(=O)NC 308417111 573686884 /nfs/dbraw/zinc/68/68/84/573686884.db2.gz NLZFPCDSXIGYLF-UHFFFAOYSA-N 0 0 182.267 0.468 20 30 ACEDRN C=C(Cl)CNC(=O)c1ncccn1 122040576 573688860 /nfs/dbraw/zinc/68/88/60/573688860.db2.gz RNXJLPWYRRFOSL-UHFFFAOYSA-N 0 0 197.625 0.959 20 30 ACEDRN C#CCNC(=O)CON=C1CCC1 308421392 573689268 /nfs/dbraw/zinc/68/92/68/573689268.db2.gz TUYTVMXTMOLCOM-UHFFFAOYSA-N 0 0 180.207 0.292 20 30 ACEDRN C#CC[N@@H+](CC#CCOC)C1CC1 308417834 573689956 /nfs/dbraw/zinc/68/99/56/573689956.db2.gz NTJTWCLJNQAEOM-UHFFFAOYSA-N 0 0 177.247 0.734 20 30 ACEDRN C=C(CO)C(=O)N=c1sccn1C 308422289 573690499 /nfs/dbraw/zinc/69/04/99/573690499.db2.gz UGXHUDFDYJIBLJ-UHFFFAOYSA-N 0 0 198.247 0.062 20 30 ACEDRN CC[C@H](CO)C(=O)NCCCC#N 308419797 573691355 /nfs/dbraw/zinc/69/13/55/573691355.db2.gz OJRHIOIOEWRDPC-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN N#CCN(Cn1cnnc1)C1CC1 308419330 573691392 /nfs/dbraw/zinc/69/13/92/573691392.db2.gz RXGQXBINJCCWHW-UHFFFAOYSA-N 0 0 177.211 0.224 20 30 ACEDRN CC(=NNCCO)c1cc(C)on1 393550797 573691406 /nfs/dbraw/zinc/69/14/06/573691406.db2.gz JEPNZHMGMMWKCM-UHFFFAOYSA-N 0 0 183.211 0.289 20 30 ACEDRN C=CCCOC(=O)C1(C(N)=O)CC1 308418107 573694121 /nfs/dbraw/zinc/69/41/21/573694121.db2.gz RMNHYKGKESPHRI-UHFFFAOYSA-N 0 0 183.207 0.371 20 30 ACEDRN CC[C@@H](CO)C(=O)NCCCC#N 308419798 573694309 /nfs/dbraw/zinc/69/43/09/573694309.db2.gz OJRHIOIOEWRDPC-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CC(C)[C@@H]1NC(=O)N(CCC#N)C1=O 259618320 573695924 /nfs/dbraw/zinc/69/59/24/573695924.db2.gz HCJSVVVEJSCOIE-ZETCQYMHSA-N 0 0 195.222 0.476 20 30 ACEDRN COCC(C)(C)C=NOCC(N)=O 308424877 573699239 /nfs/dbraw/zinc/69/92/39/573699239.db2.gz QMVXTMOFENOBEC-UHFFFAOYSA-N 0 0 188.227 0.147 20 30 ACEDRN C#CCN(C)S(=O)(=O)CCCC 130756202 573700902 /nfs/dbraw/zinc/70/09/02/573700902.db2.gz JXXDFRDPMYSFPS-UHFFFAOYSA-N 0 0 189.280 0.681 20 30 ACEDRN CCCC=Nn1cnn(CC)c1=O 308424894 573700238 /nfs/dbraw/zinc/70/02/38/573700238.db2.gz VYKCVIZBUXGXAG-UHFFFAOYSA-N 0 0 182.227 0.699 20 30 ACEDRN C[C@@H](NCCCC#N)c1ncn(C)n1 308686475 573702081 /nfs/dbraw/zinc/70/20/81/573702081.db2.gz ZQYRMDHYNJERPX-MRVPVSSYSA-N 0 0 193.254 0.769 20 30 ACEDRN N#CCCNC(=O)CCn1cccn1 308690676 573705569 /nfs/dbraw/zinc/70/55/69/573705569.db2.gz RKKGYXLUZICPAQ-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CC[C@@H](O)C1 236537731 573708329 /nfs/dbraw/zinc/70/83/29/573708329.db2.gz OBGQIGNGCLDWIY-HTQZYQBOSA-N 0 0 182.223 0.177 20 30 ACEDRN CC1CC(NC(=O)NCCC#N)C1 306689621 573712120 /nfs/dbraw/zinc/71/21/20/573712120.db2.gz LERZKQAPXBNLPQ-UHFFFAOYSA-N 0 0 181.239 0.998 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C)CC(C)=O 393554202 573712753 /nfs/dbraw/zinc/71/27/53/573712753.db2.gz ZLIPRDNIUVLCHP-SSDOTTSWSA-N 0 0 185.223 0.019 20 30 ACEDRN C#CC[N@H+](CC#CC)CCCC(=O)[O-] 308680509 573717986 /nfs/dbraw/zinc/71/79/86/573717986.db2.gz XLJJMSWQPHTFEL-UHFFFAOYSA-N 0 0 193.246 0.810 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CC[C@H](O)C1 236568161 573718203 /nfs/dbraw/zinc/71/82/03/573718203.db2.gz OBGQIGNGCLDWIY-SFYZADRCSA-N 0 0 182.223 0.177 20 30 ACEDRN N#CCC(=O)NC[C@H]1CC[C@H](O)C1 236569214 573718633 /nfs/dbraw/zinc/71/86/33/573718633.db2.gz OBGQIGNGCLDWIY-YUMQZZPRSA-N 0 0 182.223 0.177 20 30 ACEDRN N#CCCn1cc(C#N)nn1 108281811 573719908 /nfs/dbraw/zinc/71/99/08/573719908.db2.gz SEEFPBCYBAWSTM-UHFFFAOYSA-N 0 0 147.141 0.063 20 30 ACEDRN N/C(=N/O)[C@H]1CSCCS1 86981317 573721700 /nfs/dbraw/zinc/72/17/00/573721700.db2.gz BZHMKPQQQZVMMW-SCSAIBSYSA-N 0 0 178.282 0.581 20 30 ACEDRN N/C(=N/O)[C@@H]1CSCCS1 86981315 573722232 /nfs/dbraw/zinc/72/22/32/573722232.db2.gz BZHMKPQQQZVMMW-BYPYZUCNSA-N 0 0 178.282 0.581 20 30 ACEDRN C[C@@H]1[C@@H](C(=O)NCCC#N)C1(F)F 306317078 573722383 /nfs/dbraw/zinc/72/23/83/573722383.db2.gz HROYGZVREONOJU-RITPCOANSA-N 0 0 188.177 0.917 20 30 ACEDRN C#CCCOC(=O)C1CCOCC1 308426475 573729138 /nfs/dbraw/zinc/72/91/38/573729138.db2.gz XEFIKNXGJXZLFC-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN CC(=O)Nc1cnn(CC#N)c1 108285266 573729663 /nfs/dbraw/zinc/72/96/63/573729663.db2.gz NYJCHMILLUBYCT-UHFFFAOYSA-N 0 0 164.168 0.365 20 30 ACEDRN C=C(C)CC[NH2+][C@@](C)(CO)C(=O)[O-] 1588559196 983639838 /nfs/dbraw/zinc/63/98/38/983639838.db2.gz KUNVJRWUFDGKBK-VIFPVBQESA-N 0 0 187.239 0.378 20 30 ACEDRN C=C(C)CC[NH2+][C@](C)(CO)C(=O)[O-] 1588559195 983639858 /nfs/dbraw/zinc/63/98/58/983639858.db2.gz KUNVJRWUFDGKBK-SECBINFHSA-N 0 0 187.239 0.378 20 30 ACEDRN C#CC(=O)N[C@@H](CCC)C(=O)OC 308429906 573734607 /nfs/dbraw/zinc/73/46/07/573734607.db2.gz SSDQHGOHOGRANY-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN NC(=O)CON=C1CCC12CCC2 308430136 573735946 /nfs/dbraw/zinc/73/59/46/573735946.db2.gz ZIAJSEMCHNLFBP-UHFFFAOYSA-N 0 0 182.223 0.808 20 30 ACEDRN C=C(C)CC[NH2+][C@H]1CCO[C@H]1C(=O)[O-] 1588561605 983642297 /nfs/dbraw/zinc/64/22/97/983642297.db2.gz PNTURZOPEYMUCE-DTWKUNHWSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCN(C)C(=O)c1n[nH]nc1C 308427859 573739976 /nfs/dbraw/zinc/73/99/76/573739976.db2.gz RZVYIPUJBNOTHD-UHFFFAOYSA-N 0 0 180.211 0.371 20 30 ACEDRN C=C(CO)C(=O)NCc1cccs1 308427159 573740319 /nfs/dbraw/zinc/74/03/19/573740319.db2.gz XTMAVPNIMODITO-UHFFFAOYSA-N 0 0 197.259 0.913 20 30 ACEDRN C#CCCCNC(=O)C1(O)CCC1 393562045 573752120 /nfs/dbraw/zinc/75/21/20/573752120.db2.gz FYBJTSQEIYQBRT-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN C#CCN(C)C(=O)CCCCO 130972797 573759433 /nfs/dbraw/zinc/75/94/33/573759433.db2.gz XTHPYVCDQOYWIE-UHFFFAOYSA-N 0 0 169.224 0.241 20 30 ACEDRN C=C(C)C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1588585412 983663509 /nfs/dbraw/zinc/66/35/09/983663509.db2.gz QJAHKBXSMJIBMW-BRPSZJMVSA-N 0 0 181.235 0.825 20 30 ACEDRN C=C(C)C[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 1588585730 983664424 /nfs/dbraw/zinc/66/44/24/983664424.db2.gz XJDPSKIUGHXYGY-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](C)OCC 308435846 573771516 /nfs/dbraw/zinc/77/15/16/573771516.db2.gz WGUCLYWRJFUIKT-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CC(C)(C=O)CCS(C)(=O)=O 238101418 573774027 /nfs/dbraw/zinc/77/40/27/573774027.db2.gz DTGYVVDKOHRBLF-UHFFFAOYSA-N 0 0 178.253 0.646 20 30 ACEDRN Cc1ncncc1C(=O)N[C@@H](C)C#N 259567705 573776107 /nfs/dbraw/zinc/77/61/07/573776107.db2.gz CYXSQCBHQTXKSW-LURJTMIESA-N 0 0 190.206 0.427 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@@H]1OCC 308436730 573779138 /nfs/dbraw/zinc/77/91/38/573779138.db2.gz WZAMSVDEUILOAY-YIZRAAEISA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@H]1OCC 308436729 573779327 /nfs/dbraw/zinc/77/93/27/573779327.db2.gz WZAMSVDEUILOAY-XHNCKOQMSA-N 0 0 181.235 0.549 20 30 ACEDRN CO[C@@H](C)CNC(=O)NCCC#N 308436658 573779659 /nfs/dbraw/zinc/77/96/59/573779659.db2.gz WWLQOEBGAUIOJO-ZETCQYMHSA-N 0 0 185.227 0.234 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@@H]1OCC 308436727 573780533 /nfs/dbraw/zinc/78/05/33/573780533.db2.gz WZAMSVDEUILOAY-CIUDSAMLSA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1OCC 308436728 573780912 /nfs/dbraw/zinc/78/09/12/573780912.db2.gz WZAMSVDEUILOAY-DJLDLDEBSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CC[NH+](CC#C)CCCC(=O)[O-] 308431419 573782979 /nfs/dbraw/zinc/78/29/79/573782979.db2.gz ZUQXPVVNCGBBPA-UHFFFAOYSA-N 0 0 179.219 0.420 20 30 ACEDRN C#CC(=O)N[C@H](C)C(=O)OC(C)(C)C 131102749 573784619 /nfs/dbraw/zinc/78/46/19/573784619.db2.gz MSUREUNAJGYWBX-SSDOTTSWSA-N 0 0 197.234 0.466 20 30 ACEDRN CNC(=S)NN=Cc1cc[nH]c1 388438777 573785268 /nfs/dbraw/zinc/78/52/68/573785268.db2.gz RGOCQWMGMXOHNI-UHFFFAOYSA-N 0 0 182.252 0.443 20 30 ACEDRN COc1ccc(C/C(N)=N/O)cn1 87115923 573785736 /nfs/dbraw/zinc/78/57/36/573785736.db2.gz NUMLCJLDKMJSFU-UHFFFAOYSA-N 0 0 181.195 0.379 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](C)CCOC 308430884 573785782 /nfs/dbraw/zinc/78/57/82/573785782.db2.gz ZPDJCMKJHRLTDR-HTQZYQBOSA-N 0 0 188.223 0.502 20 30 ACEDRN C#CC(=O)N(C)C1CC(OCC)C1 308440219 573788330 /nfs/dbraw/zinc/78/83/30/573788330.db2.gz YQDDUWQXMIQHBV-UHFFFAOYSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCOCCNc1ncc(C)cn1 308724741 573789083 /nfs/dbraw/zinc/78/90/83/573789083.db2.gz FXSGMCGEONUBEZ-UHFFFAOYSA-N 0 0 191.234 0.847 20 30 ACEDRN COCc1cc(NCCC#N)ncn1 308721154 573790035 /nfs/dbraw/zinc/79/00/35/573790035.db2.gz DFHUHQLSMSMNFN-UHFFFAOYSA-N 0 0 192.222 0.949 20 30 ACEDRN C[C@H](O)[C@@H](C)N(C)CCC#N 87130855 573790980 /nfs/dbraw/zinc/79/09/80/573790980.db2.gz ABIIVXJCWXENHF-SFYZADRCSA-N 0 0 156.229 0.601 20 30 ACEDRN C[C@@H]([C@@H](C)O)N(C)CCC#N 87130850 573791758 /nfs/dbraw/zinc/79/17/58/573791758.db2.gz ABIIVXJCWXENHF-JGVFFNPUSA-N 0 0 156.229 0.601 20 30 ACEDRN CON=Cc1c(N)ncnc1OC 308441407 573796344 /nfs/dbraw/zinc/79/63/44/573796344.db2.gz YYYPZJWVGWXJJE-UHFFFAOYSA-N 0 0 182.183 0.048 20 30 ACEDRN C#CCC[C@@H](O)CNc1nnc(C)o1 308729625 573796562 /nfs/dbraw/zinc/79/65/62/573796562.db2.gz IRUIGLMOTDDNFZ-MRVPVSSYSA-N 0 0 195.222 0.564 20 30 ACEDRN COCC1(C(=O)OCC#N)CCC1 308443426 573798193 /nfs/dbraw/zinc/79/81/93/573798193.db2.gz ZYVYWVYYAAJECB-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C#CCN[C@@H](C(=O)OC)C(C)C 43442156 573801714 /nfs/dbraw/zinc/80/17/14/573801714.db2.gz UWGZMJFNGKEUNK-MRVPVSSYSA-N 0 0 169.224 0.407 20 30 ACEDRN C=CC[C@@H](C)[N@H+](C)CC(=O)[O-] 715019445 573811168 /nfs/dbraw/zinc/81/11/68/573811168.db2.gz ABGLCQSCMDBSFK-SSDOTTSWSA-N 0 0 157.213 0.967 20 30 ACEDRN CC[C@@H](O)CNN=C1CCO[C@H]1C 393591862 573813359 /nfs/dbraw/zinc/81/33/59/573813359.db2.gz UQMWMTYZBQHIEP-JGVFFNPUSA-N 0 0 186.255 0.512 20 30 ACEDRN C=CCN(C(=O)C[NH2+]CC)C1CC1 131294208 573813509 /nfs/dbraw/zinc/81/35/09/573813509.db2.gz SRAIPEHLLSOLAB-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN CC[C@H](O)CNN=C1CCO[C@@H]1C 393591863 573815105 /nfs/dbraw/zinc/81/51/05/573815105.db2.gz UQMWMTYZBQHIEP-SFYZADRCSA-N 0 0 186.255 0.512 20 30 ACEDRN CC[C@@H](O)CNN=C1CCO[C@@H]1C 393591861 573815153 /nfs/dbraw/zinc/81/51/53/573815153.db2.gz UQMWMTYZBQHIEP-HTQZYQBOSA-N 0 0 186.255 0.512 20 30 ACEDRN CC[C@H](O)CNN=C1CCO[C@H]1C 393591864 573816177 /nfs/dbraw/zinc/81/61/77/573816177.db2.gz UQMWMTYZBQHIEP-YUMQZZPRSA-N 0 0 186.255 0.512 20 30 ACEDRN C#CCN(CC)C(=O)[C@H]1C[C@@H]1OCC 690058913 573818837 /nfs/dbraw/zinc/81/88/37/573818837.db2.gz LTCQVGMDYHYXGN-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H]1C[C@@H]1OCC 690058928 573818093 /nfs/dbraw/zinc/81/80/93/573818093.db2.gz LTCQVGMDYHYXGN-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(CC)C(=O)[C@H]1C[C@H]1OCC 690058926 573818179 /nfs/dbraw/zinc/81/81/79/573818179.db2.gz LTCQVGMDYHYXGN-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN CNC(=O)N1CCC[C@H](C#N)C1 125189171 573818204 /nfs/dbraw/zinc/81/82/04/573818204.db2.gz SUGZKFAWZZARFO-SSDOTTSWSA-N 0 0 167.212 0.561 20 30 ACEDRN C=CC[N@H+](CCOC)CCC(=O)[O-] 71737025 573819659 /nfs/dbraw/zinc/81/96/59/573819659.db2.gz PGSSXZNRDACTHQ-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C=CC[N@@H+](CCC(=O)[O-])C[C@H](C)O 71737003 573821792 /nfs/dbraw/zinc/82/17/92/573821792.db2.gz IIERCOZHLAUJLU-QMMMGPOBSA-N 0 0 187.239 0.330 20 30 ACEDRN COCCNc1cc(C#N)nc(C)n1 258980952 573822145 /nfs/dbraw/zinc/82/21/45/573822145.db2.gz OMICPIVOCZAHCL-UHFFFAOYSA-N 0 0 192.222 0.715 20 30 ACEDRN CC1(C)CNC[C@@H](C#N)O1 87204769 573828017 /nfs/dbraw/zinc/82/80/17/573828017.db2.gz YONVYJILKQNANO-ZCFIWIBFSA-N 0 0 140.186 0.277 20 30 ACEDRN COCCCON=C(N)[C@@H](C)OC 308451077 573832811 /nfs/dbraw/zinc/83/28/11/573832811.db2.gz DOEFFUMERHWXAH-SSDOTTSWSA-N 0 0 190.243 0.347 20 30 ACEDRN C#CCCCSc1nnnn1C 161024689 573833016 /nfs/dbraw/zinc/83/30/16/573833016.db2.gz LZGRIFJOBUBWJK-UHFFFAOYSA-N 0 0 182.252 0.716 20 30 ACEDRN COCCCON=C(N)[C@H](C)OC 308451080 573833189 /nfs/dbraw/zinc/83/31/89/573833189.db2.gz DOEFFUMERHWXAH-ZETCQYMHSA-N 0 0 190.243 0.347 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])[C@@H](C)CC=C 715024129 573833845 /nfs/dbraw/zinc/83/38/45/573833845.db2.gz QZUOUKHUHFNFPG-VIFPVBQESA-N 0 0 181.235 0.971 20 30 ACEDRN C[C@@]1(/C(N)=N/O)CCCO1 87226332 573836363 /nfs/dbraw/zinc/83/63/63/573836363.db2.gz FKRGDSBZOYGDIZ-LURJTMIESA-N 0 0 144.174 0.302 20 30 ACEDRN C[C@H](C#N)N(CCC(=O)[O-])C1CC1 43518160 573836395 /nfs/dbraw/zinc/83/63/95/573836395.db2.gz NLKRJBIUWUWKRW-SSDOTTSWSA-N 0 0 182.223 0.838 20 30 ACEDRN C[C@]1(/C(N)=N/O)CCCO1 87226331 573836862 /nfs/dbraw/zinc/83/68/62/573836862.db2.gz FKRGDSBZOYGDIZ-ZCFIWIBFSA-N 0 0 144.174 0.302 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])[C@H](C)CC=C 715024128 573836922 /nfs/dbraw/zinc/83/69/22/573836922.db2.gz QZUOUKHUHFNFPG-SECBINFHSA-N 0 0 181.235 0.971 20 30 ACEDRN CON=CC(=O)N[C@@H]1CCC[C@@H]1C 308448611 573838295 /nfs/dbraw/zinc/83/82/95/573838295.db2.gz CIWSNGFEAOSSFX-JGVFFNPUSA-N 0 0 184.239 0.923 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](O)C(C)C 308450519 573840904 /nfs/dbraw/zinc/84/09/04/573840904.db2.gz DGVZZWPUHWQKEM-IUCAKERBSA-N 0 0 183.251 0.531 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1cnn(C)n1 308452164 573845218 /nfs/dbraw/zinc/84/52/18/573845218.db2.gz AATJVYGJKQGLPM-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN CC#CCNC(=O)[C@](C)(CC)OC 393565862 573851823 /nfs/dbraw/zinc/85/18/23/573851823.db2.gz KLPNKDYVZLCSEP-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(CC)OC 393565863 573854307 /nfs/dbraw/zinc/85/43/07/573854307.db2.gz KLPNKDYVZLCSEP-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN CON=Cc1ccc(C(=O)OC)[nH]1 308458457 573862705 /nfs/dbraw/zinc/86/27/05/573862705.db2.gz GQZFECQYKVEKJV-UHFFFAOYSA-N 0 0 182.179 0.782 20 30 ACEDRN CC1(O)CN(c2ccnc(C#N)c2)C1 84354884 573870199 /nfs/dbraw/zinc/87/01/99/573870199.db2.gz NKSVBWUFIHAEDW-UHFFFAOYSA-N 0 0 189.218 0.524 20 30 ACEDRN CCCCC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N 308897568 573876976 /nfs/dbraw/zinc/87/69/76/573876976.db2.gz ATKKQOAKYYKJTO-IUCAKERBSA-N 0 0 195.266 0.404 20 30 ACEDRN C/C=C/C(=O)NCCCC#N 87333747 573882795 /nfs/dbraw/zinc/88/27/95/573882795.db2.gz MTADCXFHOXYSKG-GORDUTHDSA-N 0 0 152.197 0.982 20 30 ACEDRN N#CCn1ccnc1C#N 87338565 573888184 /nfs/dbraw/zinc/88/81/84/573888184.db2.gz QAERAYGROZOZNA-UHFFFAOYSA-N 0 0 132.126 0.278 20 30 ACEDRN C#CC[C@@H](COC)[NH2+][C@@H](C=C)C(=O)[O-] 716836651 573901803 /nfs/dbraw/zinc/90/18/03/573901803.db2.gz BPSSUNRYNQPRIF-IUCAKERBSA-N 0 0 197.234 0.254 20 30 ACEDRN Cn1cnc(CS)c1 80695034 573904035 /nfs/dbraw/zinc/90/40/35/573904035.db2.gz JMVRXLBFBHWOOX-UHFFFAOYSA-N 0 0 128.200 0.850 20 30 ACEDRN C#CC[C@H](COC)[NH2+][C@H](C=C)C(=O)[O-] 716836652 573903976 /nfs/dbraw/zinc/90/39/76/573903976.db2.gz BPSSUNRYNQPRIF-RKDXNWHRSA-N 0 0 197.234 0.254 20 30 ACEDRN CO[C@@H](C)C(=O)n1ncc(C#N)c1N 306367813 573909343 /nfs/dbraw/zinc/90/93/43/573909343.db2.gz JUNDLAKQURQCCB-YFKPBYRVSA-N 0 0 194.194 0.012 20 30 ACEDRN COCCN(C)N=C(C)CCCO 393495482 573909432 /nfs/dbraw/zinc/90/94/32/573909432.db2.gz VWDYGFVGEDQYRF-UHFFFAOYSA-N 0 0 188.271 0.713 20 30 ACEDRN CC(C)[N@H+](CCC#N)CC(=O)[O-] 44414968 573911613 /nfs/dbraw/zinc/91/16/13/573911613.db2.gz HFQOKAOGYAUHKP-UHFFFAOYSA-N 0 0 170.212 0.695 20 30 ACEDRN C=CCNC(=O)NCCCOC 242454585 573912634 /nfs/dbraw/zinc/91/26/34/573912634.db2.gz BPADQERDUYSDHW-UHFFFAOYSA-N 0 0 172.228 0.508 20 30 ACEDRN C#CCNc1ccccc1C(N)=O 197130917 573918147 /nfs/dbraw/zinc/91/81/47/573918147.db2.gz WFZSUUJWIBYZGN-UHFFFAOYSA-N 0 0 174.203 0.831 20 30 ACEDRN C#CCCn1ncc(C)cc1=O 235800606 573924765 /nfs/dbraw/zinc/92/47/65/573924765.db2.gz JQZXTRZBNZCTAV-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN C=C[C@H](C(=O)[O-])n1cc([C@H](C)[NH3+])nn1 1588669606 983813053 /nfs/dbraw/zinc/81/30/53/983813053.db2.gz LPWAFENEUOADKR-CAHLUQPWSA-N 0 0 196.210 0.110 20 30 ACEDRN C=C[C@@H](C(=O)[O-])n1cc([C@H](C)[NH3+])nn1 1588669607 983813422 /nfs/dbraw/zinc/81/34/22/983813422.db2.gz LPWAFENEUOADKR-FSPLSTOPSA-N 0 0 196.210 0.110 20 30 ACEDRN C=C[C@H](C(=O)[O-])n1cc([C@@H](C)[NH3+])nn1 1588669608 983813489 /nfs/dbraw/zinc/81/34/89/983813489.db2.gz LPWAFENEUOADKR-IYSWYEEDSA-N 0 0 196.210 0.110 20 30 ACEDRN C=C[C@@H](C(=O)[O-])n1cc([C@@H](C)[NH3+])nn1 1588669610 983813608 /nfs/dbraw/zinc/81/36/08/983813608.db2.gz LPWAFENEUOADKR-VDTYLAMSSA-N 0 0 196.210 0.110 20 30 ACEDRN CN(CCC#N)C(=O)c1cocn1 308465031 573929382 /nfs/dbraw/zinc/92/93/82/573929382.db2.gz IUZNFEOGQSOMMM-UHFFFAOYSA-N 0 0 179.179 0.660 20 30 ACEDRN CNc1cc(NCCC#N)ncn1 259016416 573936152 /nfs/dbraw/zinc/93/61/52/573936152.db2.gz RUKAYFHORJPMFV-UHFFFAOYSA-N 0 0 177.211 0.844 20 30 ACEDRN Cn1cccc1C(=O)NCCC#N 306370661 573939332 /nfs/dbraw/zinc/93/93/32/573939332.db2.gz NFZGAYGZBLEEPL-UHFFFAOYSA-N 0 0 177.207 0.669 20 30 ACEDRN CC1(/C(N)=N/O)CC1 87548169 573939442 /nfs/dbraw/zinc/93/94/42/573939442.db2.gz XOKBRZCNKAYJQA-UHFFFAOYSA-N 0 0 114.148 0.533 20 30 ACEDRN C#CCCN1CCn2cnnc2C1 81538267 573950298 /nfs/dbraw/zinc/95/02/98/573950298.db2.gz SIGDSUWQTKGLMT-UHFFFAOYSA-N 0 0 176.223 0.117 20 30 ACEDRN CC(C)CNC(=O)NCCC#N 217269582 573970986 /nfs/dbraw/zinc/97/09/86/573970986.db2.gz WMSJWMXIJVBKBP-UHFFFAOYSA-N 0 0 169.228 0.855 20 30 ACEDRN C#CCNC(=O)C1(C#N)CC(C)C1 87606862 573988888 /nfs/dbraw/zinc/98/88/88/573988888.db2.gz VGFXZKOFMKJTHD-UHFFFAOYSA-N 0 0 176.219 0.676 20 30 ACEDRN CC(C)[C@]1(CO)CCN(CC#N)C1 306389466 573989787 /nfs/dbraw/zinc/98/97/87/573989787.db2.gz XAVINGSIEQOCTL-SNVBAGLBSA-N 0 0 182.267 0.850 20 30 ACEDRN C[C@@H](NC(=O)CC#N)c1nccn1C 82275136 573997458 /nfs/dbraw/zinc/99/74/58/573997458.db2.gz CEECFNCINSIOPO-SSDOTTSWSA-N 0 0 192.222 0.511 20 30 ACEDRN C[C@H](NC(=O)CC#N)c1nccn1C 82275135 573996545 /nfs/dbraw/zinc/99/65/45/573996545.db2.gz CEECFNCINSIOPO-ZETCQYMHSA-N 0 0 192.222 0.511 20 30 ACEDRN N#CCC(=O)Nc1n[nH]cc1C#N 82275110 573998726 /nfs/dbraw/zinc/99/87/26/573998726.db2.gz GIKYEOSVZBSRJY-UHFFFAOYSA-N 0 0 175.151 0.134 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cnns1 82261517 573999204 /nfs/dbraw/zinc/99/92/04/573999204.db2.gz JORIISPUJDFLQV-BYPYZUCNSA-N 0 0 182.208 0.180 20 30 ACEDRN Cc1nnsc1C(=O)NCCC#N 82266781 573999352 /nfs/dbraw/zinc/99/93/52/573999352.db2.gz NCIZZCIMXPIJMB-UHFFFAOYSA-N 0 0 196.235 0.490 20 30 ACEDRN CN(CC#N)C(=O)c1cnns1 82276672 574002292 /nfs/dbraw/zinc/00/22/92/574002292.db2.gz XOZRNCGCUCQCJC-UHFFFAOYSA-N 0 0 182.208 0.134 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1csnn1 82303823 574006407 /nfs/dbraw/zinc/00/64/07/574006407.db2.gz SGIPKOSSOIAGCP-BYPYZUCNSA-N 0 0 182.208 0.180 20 30 ACEDRN CCCCNC(=O)NCCC#N 48777437 574013977 /nfs/dbraw/zinc/01/39/77/574013977.db2.gz GKCSCIPLODLKME-UHFFFAOYSA-N 0 0 169.228 0.999 20 30 ACEDRN C[C@H]([NH2+]C[C@@H](C)C#N)C(=O)[O-] 85231298 574019316 /nfs/dbraw/zinc/01/93/16/574019316.db2.gz NZFAHTCOBAJXLH-WDSKDSINSA-N 0 0 156.185 0.209 20 30 ACEDRN C=C[C@H]([NH2+]CCCCC#N)C(=O)[O-] 1588694303 983895417 /nfs/dbraw/zinc/89/54/17/983895417.db2.gz AFZVUEFFUNIUHN-QMMMGPOBSA-N 0 0 182.223 0.909 20 30 ACEDRN C=C[C@@H]([NH2+]CCCCC#N)C(=O)[O-] 1588694298 983895989 /nfs/dbraw/zinc/89/59/89/983895989.db2.gz AFZVUEFFUNIUHN-MRVPVSSYSA-N 0 0 182.223 0.909 20 30 ACEDRN C[C@]1(/C(N)=N/O)CCCCO1 87761114 574026097 /nfs/dbraw/zinc/02/60/97/574026097.db2.gz IQWQGUKOLUCTHV-SSDOTTSWSA-N 0 0 158.201 0.692 20 30 ACEDRN CN(CCC#N)c1ccnc(N)n1 87801193 574037353 /nfs/dbraw/zinc/03/73/53/574037353.db2.gz NUHITXBBPRKBBP-UHFFFAOYSA-N 0 0 177.211 0.409 20 30 ACEDRN N#Cc1cccn1C[C@H](O)CF 306979216 574037486 /nfs/dbraw/zinc/03/74/86/574037486.db2.gz DIWLGZCSARCTLO-MRVPVSSYSA-N 0 0 168.171 0.690 20 30 ACEDRN C=C[C@H]([NH2+]Cc1cccn1C)C(=O)[O-] 1588699972 983908940 /nfs/dbraw/zinc/90/89/40/983908940.db2.gz BVEMNPAFXBVEET-VIFPVBQESA-N 0 0 194.234 0.754 20 30 ACEDRN CNc1cc(N(C)CCC#N)ncn1 87801123 574038020 /nfs/dbraw/zinc/03/80/20/574038020.db2.gz WEHULTINEOOWPU-UHFFFAOYSA-N 0 0 191.238 0.868 20 30 ACEDRN C=C[C@H]([NH2+]Cc1ccn(C)c1)C(=O)[O-] 1588699976 983909071 /nfs/dbraw/zinc/90/90/71/983909071.db2.gz BXWJWSVCSMZLDU-VIFPVBQESA-N 0 0 194.234 0.754 20 30 ACEDRN C=C[C@@H]([NH2+]Cc1ccn(C)c1)C(=O)[O-] 1588699975 983909094 /nfs/dbraw/zinc/90/90/94/983909094.db2.gz BXWJWSVCSMZLDU-SECBINFHSA-N 0 0 194.234 0.754 20 30 ACEDRN C=C[C@@H]([NH2+]Cc1cccn1C)C(=O)[O-] 1588699971 983909123 /nfs/dbraw/zinc/90/91/23/983909123.db2.gz BVEMNPAFXBVEET-SECBINFHSA-N 0 0 194.234 0.754 20 30 ACEDRN CNC(=O)N1CCC(C#N)CC1 112830518 574042911 /nfs/dbraw/zinc/04/29/11/574042911.db2.gz PXKHXVDEXFVVNR-UHFFFAOYSA-N 0 0 167.212 0.561 20 30 ACEDRN C[C@@H](C#N)CN(C)c1cc(N)ncn1 87823894 574043081 /nfs/dbraw/zinc/04/30/81/574043081.db2.gz CZUOAAQBVIYLIX-ZETCQYMHSA-N 0 0 191.238 0.655 20 30 ACEDRN C=C[C@@H]([NH2+][C@@H]1CCO[C@H]1CC)C(=O)[O-] 1588702800 983922067 /nfs/dbraw/zinc/92/20/67/983922067.db2.gz YQBNIOUYTDQHHI-HLTSFMKQSA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@H]([NH2+][C@@H]1CCO[C@H]1CC)C(=O)[O-] 1588702801 983922152 /nfs/dbraw/zinc/92/21/52/983922152.db2.gz YQBNIOUYTDQHHI-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 1588728239 983980544 /nfs/dbraw/zinc/98/05/44/983980544.db2.gz BPZHJLGQQSEZDD-IUCAKERBSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)C1 1588728241 983980586 /nfs/dbraw/zinc/98/05/86/983980586.db2.gz BPZHJLGQQSEZDD-RKDXNWHRSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)C1 1588728236 983980598 /nfs/dbraw/zinc/98/05/98/983980598.db2.gz BPZHJLGQQSEZDD-BDAKNGLRSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)C1 1588728238 983980681 /nfs/dbraw/zinc/98/06/81/983980681.db2.gz BPZHJLGQQSEZDD-DTWKUNHWSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@H+](C)CCCO 1588728795 983984145 /nfs/dbraw/zinc/98/41/45/983984145.db2.gz LJEZUGXGGPAYGK-MRVPVSSYSA-N 0 0 187.239 0.330 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@H+](C)CCCO 1588728796 983984392 /nfs/dbraw/zinc/98/43/92/983984392.db2.gz LJEZUGXGGPAYGK-QMMMGPOBSA-N 0 0 187.239 0.330 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+](C)C[C@@H](C)O 1588729269 983988030 /nfs/dbraw/zinc/98/80/30/983988030.db2.gz PCIMKGYWNJIGJM-HTQZYQBOSA-N 0 0 187.239 0.328 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+](C)C[C@@H](C)O 1588729272 983988289 /nfs/dbraw/zinc/98/82/89/983988289.db2.gz PCIMKGYWNJIGJM-SFYZADRCSA-N 0 0 187.239 0.328 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+](C)C[C@H](C)O 1588729273 983988323 /nfs/dbraw/zinc/98/83/23/983988323.db2.gz PCIMKGYWNJIGJM-YUMQZZPRSA-N 0 0 187.239 0.328 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+](C)C[C@H](C)O 1588729270 983988359 /nfs/dbraw/zinc/98/83/59/983988359.db2.gz PCIMKGYWNJIGJM-JGVFFNPUSA-N 0 0 187.239 0.328 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CCCOCC1 1588729394 983989987 /nfs/dbraw/zinc/98/99/87/983989987.db2.gz JUPUBCZZALJNQT-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CCCOCC1 1588729395 983990059 /nfs/dbraw/zinc/99/00/59/983990059.db2.gz JUPUBCZZALJNQT-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(O)C1 1588729708 983992599 /nfs/dbraw/zinc/99/25/99/983992599.db2.gz UFNACQALUWSDFP-PSASIEDQSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(O)C1 1588729709 983992700 /nfs/dbraw/zinc/99/27/00/983992700.db2.gz UFNACQALUWSDFP-SCZZXKLOSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(O)C1 1588729710 983992792 /nfs/dbraw/zinc/99/27/92/983992792.db2.gz UFNACQALUWSDFP-WCBMZHEXSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(O)C1 1588729711 983992817 /nfs/dbraw/zinc/99/28/17/983992817.db2.gz UFNACQALUWSDFP-WPRPVWTQSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+](C)CC#CC 1588730242 983997171 /nfs/dbraw/zinc/99/71/71/983997171.db2.gz XXXOVKONBPLOFL-SECBINFHSA-N 0 0 181.235 0.971 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+](C)CC#CC 1588730243 983996998 /nfs/dbraw/zinc/99/69/98/983996998.db2.gz XXXOVKONBPLOFL-VIFPVBQESA-N 0 0 181.235 0.971 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@H+]1C[C@H]2C[C@H]2C1 1588730426 983998528 /nfs/dbraw/zinc/99/85/28/983998528.db2.gz ZLWZSHFVKFGPLO-HRDYMLBCSA-N 0 0 181.235 0.967 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@H+]1C[C@H]2C[C@H]2C1 1588730429 983998742 /nfs/dbraw/zinc/99/87/42/983998742.db2.gz ZLWZSHFVKFGPLO-YIZRAAEISA-N 0 0 181.235 0.967 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](OC)C1 1588731653 984010218 /nfs/dbraw/zinc/01/02/18/984010218.db2.gz MIEXEAVZPMZYIP-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C1 1588731625 984010274 /nfs/dbraw/zinc/01/02/74/984010274.db2.gz LQUUUORUTKTYPI-YUMQZZPRSA-N 0 0 185.223 0.082 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](OC)C1 1588731652 984010608 /nfs/dbraw/zinc/01/06/08/984010608.db2.gz MIEXEAVZPMZYIP-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[C@H](C(=O)[O-])[N@@H+]1CC[C@H](O)C1 1588731624 984010776 /nfs/dbraw/zinc/01/07/76/984010776.db2.gz LQUUUORUTKTYPI-JGVFFNPUSA-N 0 0 185.223 0.082 20 30 ACEDRN C=CC[C@@H]([NH2+]CCCOC)C(=O)[O-] 1588744801 984046064 /nfs/dbraw/zinc/04/60/64/984046064.db2.gz CKTOMJIVCZPIRC-MRVPVSSYSA-N 0 0 187.239 0.642 20 30 ACEDRN C=CC[C@H]([NH2+]CCCOC)C(=O)[O-] 1588744802 984046279 /nfs/dbraw/zinc/04/62/79/984046279.db2.gz CKTOMJIVCZPIRC-QMMMGPOBSA-N 0 0 187.239 0.642 20 30 ACEDRN C=CC[C@@H]([NH2+]CCCF)C(=O)[O-] 1588744991 984048177 /nfs/dbraw/zinc/04/81/77/984048177.db2.gz FSEVROPLYXHYAJ-SSDOTTSWSA-N 0 0 175.203 0.965 20 30 ACEDRN C=CC[C@H]([NH2+]CCCF)C(=O)[O-] 1588744995 984048343 /nfs/dbraw/zinc/04/83/43/984048343.db2.gz FSEVROPLYXHYAJ-ZETCQYMHSA-N 0 0 175.203 0.965 20 30 ACEDRN C=CC[C@H]([NH2+][C@@H]1CO[C@@H](C)C1)C(=O)[O-] 1588745385 984051158 /nfs/dbraw/zinc/05/11/58/984051158.db2.gz IWQLTCLFEPNCHY-CIUDSAMLSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@H]([NH2+][C@H]1CO[C@H](C)C1)C(=O)[O-] 1588745386 984051274 /nfs/dbraw/zinc/05/12/74/984051274.db2.gz IWQLTCLFEPNCHY-HLTSFMKQSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@H]([NH2+][C@@H]1CO[C@H](C)C1)C(=O)[O-] 1588745387 984051417 /nfs/dbraw/zinc/05/14/17/984051417.db2.gz IWQLTCLFEPNCHY-VGMNWLOBSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@H]([NH2+][C@H]1CO[C@@H](C)C1)C(=O)[O-] 1588745388 984051671 /nfs/dbraw/zinc/05/16/71/984051671.db2.gz IWQLTCLFEPNCHY-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 1588745755 984054602 /nfs/dbraw/zinc/05/46/02/984054602.db2.gz MVDDMHNTPLXCER-DTWKUNHWSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[C@H]([NH2+]CC#CC)C(=O)[O-] 1588745772 984054669 /nfs/dbraw/zinc/05/46/69/984054669.db2.gz MYJDNACJZZEKKB-QMMMGPOBSA-N 0 0 167.208 0.629 20 30 ACEDRN C=CC[C@H]([NH2+]C[C@@H]1CCCO1)C(=O)[O-] 1588745756 984054710 /nfs/dbraw/zinc/05/47/10/984054710.db2.gz MVDDMHNTPLXCER-IUCAKERBSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[C@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 1588745754 984054815 /nfs/dbraw/zinc/05/48/15/984054815.db2.gz MVDDMHNTPLXCER-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[C@@H]([NH2+]C[C@H]1CCCO1)C(=O)[O-] 1588745758 984055029 /nfs/dbraw/zinc/05/50/29/984055029.db2.gz MVDDMHNTPLXCER-RKDXNWHRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[C@@H]([NH2+]CC#CC)C(=O)[O-] 1588745770 984055036 /nfs/dbraw/zinc/05/50/36/984055036.db2.gz MYJDNACJZZEKKB-MRVPVSSYSA-N 0 0 167.208 0.629 20 30 ACEDRN C=CC[C@@H]([NH2+]C(CF)CF)C(=O)[O-] 1588746280 984057221 /nfs/dbraw/zinc/05/72/21/984057221.db2.gz RBFJPMHQJSXRSR-SSDOTTSWSA-N 0 0 193.193 0.913 20 30 ACEDRN C=CC[C@H]([NH2+]C(CF)CF)C(=O)[O-] 1588746282 984057796 /nfs/dbraw/zinc/05/77/96/984057796.db2.gz RBFJPMHQJSXRSR-ZETCQYMHSA-N 0 0 193.193 0.913 20 30 ACEDRN C=CC[C@@H]([NH2+]CCOC)C(=O)[O-] 1588748910 984062059 /nfs/dbraw/zinc/06/20/59/984062059.db2.gz AYXJAIVKXPHQLK-SSDOTTSWSA-N 0 0 173.212 0.252 20 30 ACEDRN C=CC[C@H]([NH2+]CCOC)C(=O)[O-] 1588748912 984062392 /nfs/dbraw/zinc/06/23/92/984062392.db2.gz AYXJAIVKXPHQLK-ZETCQYMHSA-N 0 0 173.212 0.252 20 30 ACEDRN C=CC[C@H]([NH2+][C@H](C=C)CO)C(=O)[O-] 1588750804 984073767 /nfs/dbraw/zinc/07/37/67/984073767.db2.gz GJTYTNGWSWBUNS-SFYZADRCSA-N 0 0 185.223 0.152 20 30 ACEDRN C=CC[C@@H]([NH2+][C@H](C=C)CO)C(=O)[O-] 1588750802 984073848 /nfs/dbraw/zinc/07/38/48/984073848.db2.gz GJTYTNGWSWBUNS-HTQZYQBOSA-N 0 0 185.223 0.152 20 30 ACEDRN C=CC[C@@H]([NH2+][C@H]1C[C@H](OC)C1)C(=O)[O-] 1588752187 984080236 /nfs/dbraw/zinc/08/02/36/984080236.db2.gz UYGXCPDHEVOOSZ-IWSPIJDZSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@H]([NH2+][C@H]1C[C@H](OC)C1)C(=O)[O-] 1588752184 984080298 /nfs/dbraw/zinc/08/02/98/984080298.db2.gz UYGXCPDHEVOOSZ-CIUDSAMLSA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[C@H]1CC[N@H+]1C[C@@](C)(O)C(=O)[O-] 1588772778 984144619 /nfs/dbraw/zinc/14/46/19/984144619.db2.gz MYTJLTJDKIUKBR-WCBMZHEXSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@@H]1CC[N@H+]1C[C@](C)(O)C(=O)[O-] 1588772777 984144624 /nfs/dbraw/zinc/14/46/24/984144624.db2.gz MYTJLTJDKIUKBR-SCZZXKLOSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@@H]1CC[N@H+]1C[C@@](C)(O)C(=O)[O-] 1588772776 984144778 /nfs/dbraw/zinc/14/47/78/984144778.db2.gz MYTJLTJDKIUKBR-PSASIEDQSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@H]1CC[N@H+]1C[C@](C)(O)C(=O)[O-] 1588772779 984144854 /nfs/dbraw/zinc/14/48/54/984144854.db2.gz MYTJLTJDKIUKBR-WPRPVWTQSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CC[C@@H]1CC[N@H+]1CC(=O)[O-] 1588773280 984147583 /nfs/dbraw/zinc/14/75/83/984147583.db2.gz ZMTDCBWRCRDHPU-SSDOTTSWSA-N 0 0 155.197 0.721 20 30 ACEDRN C=CC[C@H]1CC[N@H+]1CC(=O)[O-] 1588773281 984147733 /nfs/dbraw/zinc/14/77/33/984147733.db2.gz ZMTDCBWRCRDHPU-ZETCQYMHSA-N 0 0 155.197 0.721 20 30 ACEDRN C=CCCC[NH2+][C@H]1CCO[C@H]1C(=O)[O-] 1588804042 984253452 /nfs/dbraw/zinc/25/34/52/984253452.db2.gz XVRJVGZZVFBHOF-DTWKUNHWSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCC[N@H+]1C[C@H](C)O[C@H](C(=O)[O-])C1 1588807286 984258825 /nfs/dbraw/zinc/25/88/25/984258825.db2.gz HHZYNOWJRMQJRB-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CCC[NH2+][C@H]1CCO[C@H]1C(=O)[O-] 1588808906 984263593 /nfs/dbraw/zinc/26/35/93/984263593.db2.gz PMTBWMBPIJSMOM-JGVFFNPUSA-N 0 0 185.223 0.394 20 30 ACEDRN C=CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1588838209 984336220 /nfs/dbraw/zinc/33/62/20/984336220.db2.gz BFVSRFDQKIVBEA-JIGDXULJSA-N 0 0 167.208 0.435 20 30 ACEDRN C=CC[NH2+]Cc1ccc(C(=O)[O-])n1C 1588847815 984366637 /nfs/dbraw/zinc/36/66/37/984366637.db2.gz MXBULGKXCLUJRV-UHFFFAOYSA-N 0 0 194.234 0.999 20 30 ACEDRN C=CC[NH2+][C@@](C)(CCF)C(=O)[O-] 1588845309 984361262 /nfs/dbraw/zinc/36/12/62/984361262.db2.gz FOIILIAMSRXAIN-QMMMGPOBSA-N 0 0 175.203 0.965 20 30 ACEDRN C=CC[NH2+][C@](C)(CCF)C(=O)[O-] 1588845308 984361339 /nfs/dbraw/zinc/36/13/39/984361339.db2.gz FOIILIAMSRXAIN-MRVPVSSYSA-N 0 0 175.203 0.965 20 30 ACEDRN C=CCNC(=[NH2+])NCCCCC(=O)[O-] 1588845350 984362039 /nfs/dbraw/zinc/36/20/39/984362039.db2.gz IPYJYVIGQQAUGR-UHFFFAOYSA-N 0 0 199.254 0.541 20 30 ACEDRN C=CC[NH2+][C@@H](C[C@@H]1CCCO1)C(=O)[O-] 1588845527 984363113 /nfs/dbraw/zinc/36/31/13/984363113.db2.gz USQWXSCOPMFGLN-IUCAKERBSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[NH2+][C@H](C[C@H]1CCCO1)C(=O)[O-] 1588845528 984363246 /nfs/dbraw/zinc/36/32/46/984363246.db2.gz USQWXSCOPMFGLN-RKDXNWHRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[NH2+][C@H](C[C@@H]1CCCO1)C(=O)[O-] 1588845526 984363354 /nfs/dbraw/zinc/36/33/54/984363354.db2.gz USQWXSCOPMFGLN-DTWKUNHWSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[NH2+][C@@H](C[C@H]1CCCO1)C(=O)[O-] 1588845525 984363453 /nfs/dbraw/zinc/36/34/53/984363453.db2.gz USQWXSCOPMFGLN-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCO[C@H]1CC[N@@H+](CC(=O)[O-])C1 1588849798 984375115 /nfs/dbraw/zinc/37/51/15/984375115.db2.gz JVWMVDAOCRMSCP-QMMMGPOBSA-N 0 0 185.223 0.348 20 30 ACEDRN C=CCO[C@@H]1CC[N@@H+](CC(=O)[O-])C1 1588849797 984375300 /nfs/dbraw/zinc/37/53/00/984375300.db2.gz JVWMVDAOCRMSCP-MRVPVSSYSA-N 0 0 185.223 0.348 20 30 ACEDRN C=CCOCC[NH2+]C1(CC(=O)[O-])CC1 1588869085 984437712 /nfs/dbraw/zinc/43/77/12/984437712.db2.gz QUXIFISFDZAYBP-UHFFFAOYSA-N 0 0 199.250 0.786 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1[NH2+]CC(=O)[O-] 1588917325 984566489 /nfs/dbraw/zinc/56/64/89/984566489.db2.gz WGDWOTMEMFEIPC-SFYZADRCSA-N 0 0 185.223 0.394 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](CC)C(=O)[O-] 1588920023 984575578 /nfs/dbraw/zinc/57/55/78/984575578.db2.gz SBTXIJCBINSXDA-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1[NH2+][C@H](CC)C(=O)[O-] 1588920021 984575797 /nfs/dbraw/zinc/57/57/97/984575797.db2.gz SBTXIJCBINSXDA-HLTSFMKQSA-N 0 0 199.250 0.783 20 30 ACEDRN CC#CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)[O-] 1588927347 984598008 /nfs/dbraw/zinc/59/80/08/984598008.db2.gz UMLFPTUMAXPJLI-MYJAWHEDSA-N 0 0 193.246 0.662 20 30 ACEDRN CC#CCC[N@@H+]1CC2CC1(C(=O)[O-])C2 1588927468 984599368 /nfs/dbraw/zinc/59/93/68/984599368.db2.gz ZYRVTXYFEBEQTG-UHFFFAOYSA-N 0 0 193.246 0.949 20 30 ACEDRN CC#CC[NH2+][C@@]1(CC(=O)[O-])CCOC1 1588931783 984604162 /nfs/dbraw/zinc/60/41/62/984604162.db2.gz BDSOVNUYBLKRSF-SNVBAGLBSA-N 0 0 197.234 0.233 20 30 ACEDRN CC#CC[NH2+][C@]1(CC(=O)[O-])CCOC1 1588931782 984604165 /nfs/dbraw/zinc/60/41/65/984604165.db2.gz BDSOVNUYBLKRSF-JTQLQIEISA-N 0 0 197.234 0.233 20 30 ACEDRN CC#CC[NH2+][C@H]1CCC[C@H]1C(=O)[O-] 1588931945 984604766 /nfs/dbraw/zinc/60/47/66/984604766.db2.gz GWKOZDXWTWXIIK-BDAKNGLRSA-N 0 0 181.235 0.853 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)C1CCC1 10603 575189268 /nfs/dbraw/zinc/18/92/68/575189268.db2.gz RCUPVLDPJMXLBD-ZETCQYMHSA-N 0 0 180.207 0.241 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H]1CC[C@H](C(=O)[O-])C1 1589330590 986174433 /nfs/dbraw/zinc/17/44/33/986174433.db2.gz KHEXVYILYIYFJK-VGMNWLOBSA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@@H]1CC[C@H](C(=O)[O-])C1 1589330588 986174490 /nfs/dbraw/zinc/17/44/90/986174490.db2.gz KHEXVYILYIYFJK-HRDYMLBCSA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@H]1CC[C@@H](C(=O)[O-])C1 1589330587 986174568 /nfs/dbraw/zinc/17/45/68/986174568.db2.gz KHEXVYILYIYFJK-HLTSFMKQSA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H](C#N)C[NH2+][C@@H]1CC[C@@H](C(=O)[O-])C1 1589330589 986174601 /nfs/dbraw/zinc/17/46/01/986174601.db2.gz KHEXVYILYIYFJK-IWSPIJDZSA-N 0 0 196.250 0.989 20 30 ACEDRN CC(C)(C#N)C[NH2+]C1CC(C(=O)[O-])C1 1589554804 987302861 /nfs/dbraw/zinc/30/28/61/987302861.db2.gz OGXRAAUMJZITQT-UHFFFAOYSA-N 0 0 196.250 0.989 20 30 ACEDRN CC#CCNC(=O)C1(COCC)CC1 669613090 486729795 /nfs/dbraw/zinc/72/97/95/486729795.db2.gz ROOMNCOAKGOBFG-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)[C@@H]1O[C@H](C)C[C@@H]1C 669688873 486731284 /nfs/dbraw/zinc/73/12/84/486731284.db2.gz UASLSGRRIUYBEA-IVZWLZJFSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CCNC(=O)[C@@H]1O[C@H](C)C[C@H]1C 669688876 486731588 /nfs/dbraw/zinc/73/15/88/486731588.db2.gz UASLSGRRIUYBEA-OPRDCNLKSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CCNC(=O)[C@@H]1O[C@@H](C)C[C@H]1C 669688874 486731741 /nfs/dbraw/zinc/73/17/41/486731741.db2.gz UASLSGRRIUYBEA-KXUCPTDWSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CCNC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C 669688875 486732042 /nfs/dbraw/zinc/73/20/42/486732042.db2.gz UASLSGRRIUYBEA-LPEHRKFASA-N 0 0 195.262 0.939 20 30 ACEDRN CC(=O)CCC(=O)NC1(C#N)CCC1 669697527 486732510 /nfs/dbraw/zinc/73/25/10/486732510.db2.gz UFYMCLJQGWBYJM-UHFFFAOYSA-N 0 0 194.234 0.918 20 30 ACEDRN CC(=O)CCC(=O)N(CC#N)C1CC1 669696882 486732991 /nfs/dbraw/zinc/73/29/91/486732991.db2.gz LZCFLHDVXPIAEB-UHFFFAOYSA-N 0 0 194.234 0.870 20 30 ACEDRN C=CCN(C)c1nnc(COC)n1C 669780934 486733795 /nfs/dbraw/zinc/73/37/95/486733795.db2.gz SLCUOUOIHGLDGN-UHFFFAOYSA-N 0 0 196.254 0.584 20 30 ACEDRN CC(=O)CCC(=O)NCC1(C#N)CC1 669723004 486733990 /nfs/dbraw/zinc/73/39/90/486733990.db2.gz SCBPDULCFPEFMO-UHFFFAOYSA-N 0 0 194.234 0.776 20 30 ACEDRN C=C(C)CN1CC(=O)N(CCOC)C1 669945397 486736400 /nfs/dbraw/zinc/73/64/00/486736400.db2.gz USHPGYKVBWXNPB-UHFFFAOYSA-N 0 0 198.266 0.311 20 30 ACEDRN COCC#CCN1CCOCC12CC2 670106229 486736785 /nfs/dbraw/zinc/73/67/85/486736785.db2.gz SYIWUTZNKRBDQU-UHFFFAOYSA-N 0 0 195.262 0.501 20 30 ACEDRN Cc1ccc(C(=O)NCC#CCO)o1 670410047 486739283 /nfs/dbraw/zinc/73/92/83/486739283.db2.gz BFNYASYAAXBEPB-UHFFFAOYSA-N 0 0 193.202 0.314 20 30 ACEDRN O=C(CC1CCCC1)NCC#CCO 670410237 486739452 /nfs/dbraw/zinc/73/94/52/486739452.db2.gz YNNMNQZBNCNCKS-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN Cc1[nH]ccc1C(=O)NCC#CCO 670410085 486739433 /nfs/dbraw/zinc/73/94/33/486739433.db2.gz IRPJQVFWICURRA-UHFFFAOYSA-N 0 0 192.218 0.049 20 30 ACEDRN O=C(NCC#CCO)[C@@H]1CC=CCC1 670410258 486739845 /nfs/dbraw/zinc/73/98/45/486739845.db2.gz OQEIKNWSBGEBEE-SNVBAGLBSA-N 0 0 193.246 0.455 20 30 ACEDRN Cc1ccoc1C(=O)NCC#CCO 670410273 486739851 /nfs/dbraw/zinc/73/98/51/486739851.db2.gz NMRBDJMLRSUGQK-UHFFFAOYSA-N 0 0 193.202 0.314 20 30 ACEDRN O=C(NCC#CCO)[C@H]1CC=CCC1 670410257 486739963 /nfs/dbraw/zinc/73/99/63/486739963.db2.gz OQEIKNWSBGEBEE-JTQLQIEISA-N 0 0 193.246 0.455 20 30 ACEDRN O=C(NCC#CCO)[C@@H]1[C@H]2CCC[C@H]21 670410276 486740342 /nfs/dbraw/zinc/74/03/42/486740342.db2.gz RWUYJHLBOUSMIX-MYJAWHEDSA-N 0 0 193.246 0.144 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H](C)CC(N)=O 670420063 486740411 /nfs/dbraw/zinc/74/04/11/486740411.db2.gz DYLGVOMSENSOPL-MRVPVSSYSA-N 0 0 198.266 0.532 20 30 ACEDRN O=C(C[C@@H]1C=CCC1)NCC#CCO 670410281 486740367 /nfs/dbraw/zinc/74/03/67/486740367.db2.gz XVWMUCSRYUIRDM-SNVBAGLBSA-N 0 0 193.246 0.455 20 30 ACEDRN CCC[C@@H](C)CC(=O)NCC#CCO 670410299 486740484 /nfs/dbraw/zinc/74/04/84/486740484.db2.gz JTEKJBKFRXUHTM-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN Cc1occc1C(=O)NCC#CCO 670410302 486740526 /nfs/dbraw/zinc/74/05/26/486740526.db2.gz MWIPDUMAVDYQNW-UHFFFAOYSA-N 0 0 193.202 0.314 20 30 ACEDRN C=CCNC(=O)C1(OC)CCOCC1 670753805 486740619 /nfs/dbraw/zinc/74/06/19/486740619.db2.gz HYWDEFQUEOAYQJ-UHFFFAOYSA-N 0 0 199.250 0.484 20 30 ACEDRN O=C(CCC1CCC1)NCC#CCO 670410283 486740634 /nfs/dbraw/zinc/74/06/34/486740634.db2.gz ZBDCMUMNWLATOW-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN O=C(NCC#CCO)C1CCCCC1 670410282 486740836 /nfs/dbraw/zinc/74/08/36/486740836.db2.gz YWOMNHYEWJIABU-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN O=C(C[C@H]1C=CCC1)NCC#CCO 670410280 486740853 /nfs/dbraw/zinc/74/08/53/486740853.db2.gz XVWMUCSRYUIRDM-JTQLQIEISA-N 0 0 193.246 0.455 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H](C)CC(N)=O 670420064 486740869 /nfs/dbraw/zinc/74/08/69/486740869.db2.gz DYLGVOMSENSOPL-QMMMGPOBSA-N 0 0 198.266 0.532 20 30 ACEDRN CCC[C@H](C)CC(=O)NCC#CCO 670410298 486740805 /nfs/dbraw/zinc/74/08/05/486740805.db2.gz JTEKJBKFRXUHTM-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN CC#CCNC(=O)C1(COC)CCC1 670815633 486741744 /nfs/dbraw/zinc/74/17/44/486741744.db2.gz ZSOGRANKKGFJTI-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C=CCN(C)C(=O)C(=O)NC1CCC1 671086375 486743046 /nfs/dbraw/zinc/74/30/46/486743046.db2.gz KYUVYJWDXLRDGP-UHFFFAOYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCC[C@@H](C)NC(=O)C(=O)NC 671149398 486743005 /nfs/dbraw/zinc/74/30/05/486743005.db2.gz AHWAJJLSOOERAN-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCC[C@H](C)NC(=O)C(=O)NC 671149400 486743169 /nfs/dbraw/zinc/74/31/69/486743169.db2.gz AHWAJJLSOOERAN-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN COCC#CCn1c(C)cncc1=O 671618912 486748403 /nfs/dbraw/zinc/74/84/03/486748403.db2.gz LQHIAENJLAGFKZ-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN C=C(C)[C@H](CO)N(C)c1ccn(C)n1 671627176 486749619 /nfs/dbraw/zinc/74/96/19/486749619.db2.gz PATAXBCOVYLXCF-VIFPVBQESA-N 0 0 195.266 0.793 20 30 ACEDRN COCC#CCN(C)c1ccn(C)n1 671627222 486749670 /nfs/dbraw/zinc/74/96/70/486749670.db2.gz KNLFRNHZCGUCIE-UHFFFAOYSA-N 0 0 193.250 0.506 20 30 ACEDRN C=C(C)[C@@H](CO)N(C)c1ccn(C)n1 671627175 486750313 /nfs/dbraw/zinc/75/03/13/486750313.db2.gz PATAXBCOVYLXCF-SECBINFHSA-N 0 0 195.266 0.793 20 30 ACEDRN CC(C)Oc1cnc(C(=O)NO)cn1 671995936 486759819 /nfs/dbraw/zinc/75/98/19/486759819.db2.gz NBRYXUGCHLLSFL-UHFFFAOYSA-N 0 0 197.194 0.383 20 30 ACEDRN C=CCCC(=O)NCCO 54400360 486756454 /nfs/dbraw/zinc/75/64/54/486756454.db2.gz QNNPREOEKDAKHG-UHFFFAOYSA-N 0 0 143.186 0.061 20 30 ACEDRN C=CCCC(=O)NCCOCCO 54400579 486756501 /nfs/dbraw/zinc/75/65/01/486756501.db2.gz PMBOTHLUZKRGOL-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C=CCCC(=O)N(CC)CCO 54400443 486756643 /nfs/dbraw/zinc/75/66/43/486756643.db2.gz QZMQDZAKOPYKDQ-UHFFFAOYSA-N 0 0 171.240 0.793 20 30 ACEDRN C=CCCC(=O)N1CCC[C@@H]1CO 54400493 486756650 /nfs/dbraw/zinc/75/66/50/486756650.db2.gz MCQXOWJVXRHADN-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCCC(=O)N(CCO)C1CC1 54400420 486756658 /nfs/dbraw/zinc/75/66/58/486756658.db2.gz MZKFNUMNZYORHJ-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCCC(=O)NCCCO 54400345 486756729 /nfs/dbraw/zinc/75/67/29/486756729.db2.gz ORZLIMPZWVAVCC-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C=CCCC(=O)NC(C)(C)CO 54400356 486756834 /nfs/dbraw/zinc/75/68/34/486756834.db2.gz BAGNVUGLCMIUIQ-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCC(=O)N[C@@H](CC)CO 54400351 486756952 /nfs/dbraw/zinc/75/69/52/486756952.db2.gz KFYXALDSVQGYON-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCC(=O)N1CC[C@H](CO)C1 54400547 486757006 /nfs/dbraw/zinc/75/70/06/486757006.db2.gz YNUQDAAMVFQGNN-VIFPVBQESA-N 0 0 183.251 0.793 20 30 ACEDRN C=CCCC(=O)N1CC[C@@H](CO)C1 54400548 486757024 /nfs/dbraw/zinc/75/70/24/486757024.db2.gz YNUQDAAMVFQGNN-SECBINFHSA-N 0 0 183.251 0.793 20 30 ACEDRN C=CCCC(=O)N[C@H](CC)CO 54400353 486757027 /nfs/dbraw/zinc/75/70/27/486757027.db2.gz KFYXALDSVQGYON-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C[C@H]1CC[C@H](CC(=O)NO)O1 671996538 486759132 /nfs/dbraw/zinc/75/91/32/486759132.db2.gz JFMSYCNBNZBZOC-NTSWFWBYSA-N 0 0 159.185 0.449 20 30 ACEDRN Cn1nc2ccccc2c1C(=O)NO 671995178 486759157 /nfs/dbraw/zinc/75/91/57/486759157.db2.gz DVEDILPAZFNSIZ-UHFFFAOYSA-N 0 0 191.190 0.692 20 30 ACEDRN CCSC1(C(=O)NO)CC1 671996003 486759161 /nfs/dbraw/zinc/75/91/61/486759161.db2.gz BXXOVGOWCVPOID-UHFFFAOYSA-N 0 0 161.226 0.778 20 30 ACEDRN CO[C@@H](C(=O)NO)c1ccccc1O 671994835 486759166 /nfs/dbraw/zinc/75/91/66/486759166.db2.gz AGBGTRWEXJXJED-MRVPVSSYSA-N 0 0 197.190 0.585 20 30 ACEDRN N#CC1(CC(=O)NO)CCC1 671995046 486759172 /nfs/dbraw/zinc/75/91/72/486759172.db2.gz DCSJQVYCVNPPLK-UHFFFAOYSA-N 0 0 154.169 0.576 20 30 ACEDRN C#CCOc1ncccc1C(=O)NO 671995957 486759254 /nfs/dbraw/zinc/75/92/54/486759254.db2.gz NQUFCFZIRWEWHG-UHFFFAOYSA-N 0 0 192.174 0.213 20 30 ACEDRN Cc1nnc2ccc(C(=O)NO)cn12 671994814 486759360 /nfs/dbraw/zinc/75/93/60/486759360.db2.gz FDAAQGFRSCBNFL-UHFFFAOYSA-N 0 0 192.178 0.157 20 30 ACEDRN C[C@@H]1CCc2onc(C(=O)NO)c2C1 671996483 486759197 /nfs/dbraw/zinc/75/91/97/486759197.db2.gz SBZXLOWWXSSHGK-RXMQYKEDSA-N 0 0 196.206 0.918 20 30 ACEDRN C[C@@H](O)CCCCCC(=O)NO 671995853 486759268 /nfs/dbraw/zinc/75/92/68/486759268.db2.gz AAIAMILOFDGKCN-SSDOTTSWSA-N 0 0 175.228 0.823 20 30 ACEDRN C[C@@H]1CC[C@@H](CC(=O)NO)O1 671996543 486759286 /nfs/dbraw/zinc/75/92/86/486759286.db2.gz JFMSYCNBNZBZOC-RITPCOANSA-N 0 0 159.185 0.449 20 30 ACEDRN O=C(CC[C@@H]1CC1(F)F)NO 671996063 486759307 /nfs/dbraw/zinc/75/93/07/486759307.db2.gz CWAAPIGRNJREBI-SCSAIBSYSA-N 0 0 165.139 0.927 20 30 ACEDRN C[C@@H]1CC[C@H](CC(=O)NO)O1 671996542 486759313 /nfs/dbraw/zinc/75/93/13/486759313.db2.gz JFMSYCNBNZBZOC-PHDIDXHHSA-N 0 0 159.185 0.449 20 30 ACEDRN O=C(NO)c1nc2c(s1)CCC2 671996687 486759326 /nfs/dbraw/zinc/75/93/26/486759326.db2.gz SJEOIIFKRMBBRI-UHFFFAOYSA-N 0 0 184.220 0.751 20 30 ACEDRN C[C@H](O)CCCCCC(=O)NO 671995860 486759367 /nfs/dbraw/zinc/75/93/67/486759367.db2.gz AAIAMILOFDGKCN-ZETCQYMHSA-N 0 0 175.228 0.823 20 30 ACEDRN O=C(NO)[C@@H]1Cc2cccc(F)c2O1 671995763 486759396 /nfs/dbraw/zinc/75/93/96/486759396.db2.gz KEALDDVLLYNSIK-ZETCQYMHSA-N 0 0 197.165 0.635 20 30 ACEDRN CO[C@H](C(=O)NO)c1ccccc1O 671994845 486759405 /nfs/dbraw/zinc/75/94/05/486759405.db2.gz AGBGTRWEXJXJED-QMMMGPOBSA-N 0 0 197.190 0.585 20 30 ACEDRN Cc1cccc2c1C[C@H](C(=O)NO)O2 671996306 486759416 /nfs/dbraw/zinc/75/94/16/486759416.db2.gz OQRZRYUSXFRLLC-SECBINFHSA-N 0 0 193.202 0.804 20 30 ACEDRN O=C(NO)c1ccc2c(c1)COCO2 671995688 486759426 /nfs/dbraw/zinc/75/94/26/486759426.db2.gz JCRFFXZICVKNRC-UHFFFAOYSA-N 0 0 195.174 0.672 20 30 ACEDRN CN1CCc2ccc(C(=O)NO)cc21 671996261 486759433 /nfs/dbraw/zinc/75/94/33/486759433.db2.gz QMCHOHUANQFAJH-UHFFFAOYSA-N 0 0 192.218 0.798 20 30 ACEDRN C[C@H]1CCc2onc(C(=O)NO)c2C1 671996487 486759452 /nfs/dbraw/zinc/75/94/52/486759452.db2.gz SBZXLOWWXSSHGK-YFKPBYRVSA-N 0 0 196.206 0.918 20 30 ACEDRN Cn1cnc2cc(C(=O)NO)cnc21 671994728 486759493 /nfs/dbraw/zinc/75/94/93/486759493.db2.gz AUJLGRCAJIEELN-UHFFFAOYSA-N 0 0 192.178 0.087 20 30 ACEDRN O=C(NO)[C@H]1Cc2cccc(F)c2O1 671995760 486759562 /nfs/dbraw/zinc/75/95/62/486759562.db2.gz KEALDDVLLYNSIK-SSDOTTSWSA-N 0 0 197.165 0.635 20 30 ACEDRN Cc1cccc2c1C[C@@H](C(=O)NO)O2 671996308 486759579 /nfs/dbraw/zinc/75/95/79/486759579.db2.gz OQRZRYUSXFRLLC-VIFPVBQESA-N 0 0 193.202 0.804 20 30 ACEDRN O=C(NO)C1(Cc2cccnc2)CC1 671996399 486759614 /nfs/dbraw/zinc/75/96/14/486759614.db2.gz HKVOEELPSZMNFI-UHFFFAOYSA-N 0 0 192.218 0.910 20 30 ACEDRN O=C(NO)c1cc2c(cn1)OCCC2 671996065 486759648 /nfs/dbraw/zinc/75/96/48/486759648.db2.gz OTYRNDJYPOHMDK-UHFFFAOYSA-N 0 0 194.190 0.526 20 30 ACEDRN CC(=O)Nc1ccc(C(=O)NO)nc1 671996072 486759681 /nfs/dbraw/zinc/75/96/81/486759681.db2.gz OXPHITPWZQRGOD-UHFFFAOYSA-N 0 0 195.178 0.159 20 30 ACEDRN C[C@H]1CC[C@@H](CC(=O)NO)O1 671996544 486759762 /nfs/dbraw/zinc/75/97/62/486759762.db2.gz JFMSYCNBNZBZOC-WDSKDSINSA-N 0 0 159.185 0.449 20 30 ACEDRN COCc1ccccc1CC(=O)NO 671996080 486759785 /nfs/dbraw/zinc/75/97/85/486759785.db2.gz OYRNXAMTBWYTCT-UHFFFAOYSA-N 0 0 195.218 0.881 20 30 ACEDRN COc1cncc(CCC(=O)NO)c1 671996069 486759872 /nfs/dbraw/zinc/75/98/72/486759872.db2.gz PLEGTNIZESOGCT-UHFFFAOYSA-N 0 0 196.206 0.528 20 30 ACEDRN CC(C)(C(=O)NO)n1cccn1 671996058 486759880 /nfs/dbraw/zinc/75/98/80/486759880.db2.gz CVLXJAGOMGMCSZ-UHFFFAOYSA-N 0 0 169.184 0.124 20 30 ACEDRN O=C(CC[C@H]1CC1(F)F)NO 671996060 486759893 /nfs/dbraw/zinc/75/98/93/486759893.db2.gz CWAAPIGRNJREBI-BYPYZUCNSA-N 0 0 165.139 0.927 20 30 ACEDRN CCc1noc(CC)c1CC(=O)NO 671996170 486759911 /nfs/dbraw/zinc/75/99/11/486759911.db2.gz QMFULWFNYGCYAZ-UHFFFAOYSA-N 0 0 198.222 0.847 20 30 ACEDRN O=C(NO)c1ccc(=O)n(C2CC2)c1 671995057 486759926 /nfs/dbraw/zinc/75/99/26/486759926.db2.gz DHOMRTCUONOACE-UHFFFAOYSA-N 0 0 194.190 0.302 20 30 ACEDRN Cc1cccnc1CCC(=O)NO 671997123 486760160 /nfs/dbraw/zinc/76/01/60/486760160.db2.gz NRIICRUJKCHOGN-UHFFFAOYSA-N 0 0 180.207 0.828 20 30 ACEDRN CCn1ncc(C(=O)NO)c1C 671997646 486760167 /nfs/dbraw/zinc/76/01/67/486760167.db2.gz YWZLXSDNAJUBLS-UHFFFAOYSA-N 0 0 169.184 0.330 20 30 ACEDRN Cn1cc2c(n1)CCC[C@H]2C(=O)NO 671997147 486760206 /nfs/dbraw/zinc/76/02/06/486760206.db2.gz ZWKADSBLQXVNOY-ZCFIWIBFSA-N 0 0 195.222 0.345 20 30 ACEDRN C/C(=C\c1cnn(C)c1)C(=O)NO 671997264 486760229 /nfs/dbraw/zinc/76/02/29/486760229.db2.gz RFHLPPWMVJUYOG-ZZXKWVIFSA-N 0 0 181.195 0.329 20 30 ACEDRN O=C(NO)c1c[nH]c2cccnc12 671997031 486760240 /nfs/dbraw/zinc/76/02/40/486760240.db2.gz MVRFBPXDCUFJOU-UHFFFAOYSA-N 0 0 177.163 0.682 20 30 ACEDRN Cn1nc(C(=O)NO)c2c1CCCC2 671997515 486760242 /nfs/dbraw/zinc/76/02/42/486760242.db2.gz WLHAFNOLMRLASG-UHFFFAOYSA-N 0 0 195.222 0.418 20 30 ACEDRN CN[C@@H]1C(F)=CC=C[C@@H]1C(=O)NO 671997246 486760254 /nfs/dbraw/zinc/76/02/54/486760254.db2.gz QYCSJWMNWKOBHR-FSPLSTOPSA-N 0 0 186.186 0.119 20 30 ACEDRN Cn1cc(CC(=O)NO)c(Cl)n1 671997025 486760273 /nfs/dbraw/zinc/76/02/73/486760273.db2.gz MVKYPGXFNCAQPZ-UHFFFAOYSA-N 0 0 189.602 0.121 20 30 ACEDRN CN[C@H]1C(F)=CC=C[C@@H]1C(=O)NO 671997245 486760281 /nfs/dbraw/zinc/76/02/81/486760281.db2.gz QYCSJWMNWKOBHR-CAHLUQPWSA-N 0 0 186.186 0.119 20 30 ACEDRN C[C@H](C[C@@H]1CCCO1)C(=O)NO 671997187 486760301 /nfs/dbraw/zinc/76/03/01/486760301.db2.gz OXNUZFVRZHADLL-RQJHMYQMSA-N 0 0 173.212 0.697 20 30 ACEDRN Cn1cc2c(n1)CCC[C@@H]2C(=O)NO 671997145 486760328 /nfs/dbraw/zinc/76/03/28/486760328.db2.gz ZWKADSBLQXVNOY-LURJTMIESA-N 0 0 195.222 0.345 20 30 ACEDRN C[C@]1(CC(=O)NO)C[C@@H]1F 671996769 486760340 /nfs/dbraw/zinc/76/03/40/486760340.db2.gz URQYTHBBKPXQIW-UJURSFKZSA-N 0 0 147.149 0.630 20 30 ACEDRN CC(C)Oc1cnccc1C(=O)NO 671997085 486760357 /nfs/dbraw/zinc/76/03/57/486760357.db2.gz YPOZFQGCPBFPSW-UHFFFAOYSA-N 0 0 196.206 0.988 20 30 ACEDRN CC(=O)N[C@H](C(=O)NO)C(C)(C)C 671996897 486760376 /nfs/dbraw/zinc/76/03/76/486760376.db2.gz LWOTZUCCKKTYOS-ZCFIWIBFSA-N 0 0 188.227 0.043 20 30 ACEDRN N#CCc1ccccc1CC(=O)NO 671996711 486760386 /nfs/dbraw/zinc/76/03/86/486760386.db2.gz VGDQUDJPNUPCCH-UHFFFAOYSA-N 0 0 190.202 0.801 20 30 ACEDRN C[C@]1(CC(=O)NO)C[C@H]1F 671996763 486760408 /nfs/dbraw/zinc/76/04/08/486760408.db2.gz URQYTHBBKPXQIW-INEUFUBQSA-N 0 0 147.149 0.630 20 30 ACEDRN C[C@H](OC(F)F)C(=O)NO 671997346 486760439 /nfs/dbraw/zinc/76/04/39/486760439.db2.gz SMQZUTJEHCCJCP-REOHCLBHSA-N 0 0 155.100 0.120 20 30 ACEDRN Cc1onc(C2CC2)c1C(=O)NO 671997227 486760464 /nfs/dbraw/zinc/76/04/64/486760464.db2.gz QHYQMMRECNPPGL-UHFFFAOYSA-N 0 0 182.179 0.979 20 30 ACEDRN O=C(NO)c1ccc2ccncc2n1 671997152 486760476 /nfs/dbraw/zinc/76/04/76/486760476.db2.gz OBBQHWHQYWWRAK-UHFFFAOYSA-N 0 0 189.174 0.749 20 30 ACEDRN CN[C@H]1C(F)=CC=C[C@H]1C(=O)NO 671997247 486760486 /nfs/dbraw/zinc/76/04/86/486760486.db2.gz QYCSJWMNWKOBHR-IYSWYEEDSA-N 0 0 186.186 0.119 20 30 ACEDRN O=C(NO)c1cc2c([nH]c1=O)CCC2 671997894 486760522 /nfs/dbraw/zinc/76/05/22/486760522.db2.gz QRLUGCLDCWCKGD-UHFFFAOYSA-N 0 0 194.190 0.395 20 30 ACEDRN O=C(NO)c1cc(-c2ccoc2)n[nH]1 671996880 486760535 /nfs/dbraw/zinc/76/05/35/486760535.db2.gz WRIWVEUGGBNNIM-UHFFFAOYSA-N 0 0 193.162 0.789 20 30 ACEDRN C[C@@H](C[C@@H]1CCCO1)C(=O)NO 671997184 486760542 /nfs/dbraw/zinc/76/05/42/486760542.db2.gz OXNUZFVRZHADLL-BQBZGAKWSA-N 0 0 173.212 0.697 20 30 ACEDRN C/C(=C/c1cnn(C)c1)C(=O)NO 671997261 486760557 /nfs/dbraw/zinc/76/05/57/486760557.db2.gz RFHLPPWMVJUYOG-UTCJRWHESA-N 0 0 181.195 0.329 20 30 ACEDRN C[C@@H](C[C@H]1CCCO1)C(=O)NO 671997185 486760599 /nfs/dbraw/zinc/76/05/99/486760599.db2.gz OXNUZFVRZHADLL-NKWVEPMBSA-N 0 0 173.212 0.697 20 30 ACEDRN N#Cc1cccc(OCC(=O)NO)c1 671998152 486760618 /nfs/dbraw/zinc/76/06/18/486760618.db2.gz YTZQXBBDEVDIFC-UHFFFAOYSA-N 0 0 192.174 0.442 20 30 ACEDRN Cc1nc(C)c(C(=O)NO)[nH]1 671997335 486760626 /nfs/dbraw/zinc/76/06/26/486760626.db2.gz SEYIFICWSZLXCA-UHFFFAOYSA-N 0 0 155.157 0.146 20 30 ACEDRN COc1cc(C(=O)NO)cc(OC)n1 671996984 486760676 /nfs/dbraw/zinc/76/06/76/486760676.db2.gz MOMZBEYVWLNTPV-UHFFFAOYSA-N 0 0 198.178 0.218 20 30 ACEDRN C[C@H](C[C@H]1CCCO1)C(=O)NO 671997186 486760681 /nfs/dbraw/zinc/76/06/81/486760681.db2.gz OXNUZFVRZHADLL-RNFRBKRXSA-N 0 0 173.212 0.697 20 30 ACEDRN C[C@@]1(CC(=O)NO)C[C@@H]1F 671996768 486760688 /nfs/dbraw/zinc/76/06/88/486760688.db2.gz URQYTHBBKPXQIW-NJGYIYPDSA-N 0 0 147.149 0.630 20 30 ACEDRN CCc1ccoc1C(=O)NO 671996878 486760696 /nfs/dbraw/zinc/76/06/96/486760696.db2.gz WFBGQQKIDRUOGC-UHFFFAOYSA-N 0 0 155.153 0.961 20 30 ACEDRN O=C(CC1CC(F)(F)C1)NO 671997215 486760714 /nfs/dbraw/zinc/76/07/14/486760714.db2.gz PVGMWDMTEMLIBD-UHFFFAOYSA-N 0 0 165.139 0.927 20 30 ACEDRN CN[C@@H]1C(F)=CC=C[C@H]1C(=O)NO 671997248 486760736 /nfs/dbraw/zinc/76/07/36/486760736.db2.gz QYCSJWMNWKOBHR-VDTYLAMSSA-N 0 0 186.186 0.119 20 30 ACEDRN CC(=O)c1ccc(CC(=O)NO)cc1 671997542 486760763 /nfs/dbraw/zinc/76/07/63/486760763.db2.gz FWRJWMPLELSNHB-UHFFFAOYSA-N 0 0 193.202 0.937 20 30 ACEDRN CC(C)C(=O)c1c[nH]c(C(=O)NO)c1 671997432 486760783 /nfs/dbraw/zinc/76/07/83/486760783.db2.gz UTZHOVPVEWKIQR-UHFFFAOYSA-N 0 0 196.206 0.972 20 30 ACEDRN CC(=O)c1cc(C(=O)NO)c(C)o1 671997353 486760790 /nfs/dbraw/zinc/76/07/90/486760790.db2.gz SQZZNXGPEWULJK-UHFFFAOYSA-N 0 0 183.163 0.910 20 30 ACEDRN CC(=O)c1ccc(CC(=O)NO)s1 671997269 486760804 /nfs/dbraw/zinc/76/08/04/486760804.db2.gz RFZPQECYCILXJF-UHFFFAOYSA-N 0 0 199.231 0.999 20 30 ACEDRN COc1ccncc1CC(=O)NO 671997578 486760821 /nfs/dbraw/zinc/76/08/21/486760821.db2.gz XRGIIWGIVSHCJE-UHFFFAOYSA-N 0 0 182.179 0.138 20 30 ACEDRN C[C@@]1(CC(=O)NO)C[C@H]1F 671996770 486760862 /nfs/dbraw/zinc/76/08/62/486760862.db2.gz URQYTHBBKPXQIW-XINAWCOVSA-N 0 0 147.149 0.630 20 30 ACEDRN CC#CCCNC(=O)[C@@](C)(O)C1CC1 672233030 486762647 /nfs/dbraw/zinc/76/26/47/486762647.db2.gz MFTXHUUKVXTBSD-NSHDSACASA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CCCNC(=O)[C@](C)(O)C1CC1 672233029 486762776 /nfs/dbraw/zinc/76/27/76/486762776.db2.gz MFTXHUUKVXTBSD-LLVKDONJSA-N 0 0 195.262 0.677 20 30 ACEDRN CCCC(=O)Cn1cnc(C#N)n1 61842320 486763304 /nfs/dbraw/zinc/76/33/04/486763304.db2.gz RXGIUOQLQLGMIJ-UHFFFAOYSA-N 0 0 178.195 0.519 20 30 ACEDRN C=CCCC(=O)N[C@@H](CCC)C(N)=O 672326294 486764695 /nfs/dbraw/zinc/76/46/95/486764695.db2.gz WRVSQFUJDHQXSG-QMMMGPOBSA-N 0 0 198.266 0.723 20 30 ACEDRN C=CCNS(=O)(=O)NC(C)C 62062208 486765443 /nfs/dbraw/zinc/76/54/43/486765443.db2.gz AVDKLUBLGHLCRG-UHFFFAOYSA-N 0 0 178.257 0.005 20 30 ACEDRN CC#CCNC(=O)N(C)C[C@H](C)OC 672473876 486767107 /nfs/dbraw/zinc/76/71/07/486767107.db2.gz UYLYFKNVFLMMHB-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN CC#CCNC(=O)N(C)C[C@@H](C)OC 672473875 486767175 /nfs/dbraw/zinc/76/71/75/486767175.db2.gz UYLYFKNVFLMMHB-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C=CCn1nnnc1-c1ccccn1 672361225 486767626 /nfs/dbraw/zinc/76/76/26/486767626.db2.gz VQZOMASIGJOTDA-UHFFFAOYSA-N 0 0 187.206 0.921 20 30 ACEDRN CC#CCNC(=O)C1CC(OCC)C1 672462321 486767643 /nfs/dbraw/zinc/76/76/43/486767643.db2.gz GPUJIFQLZWEWHY-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCN(C)Cc1nncn1C 672574609 486769757 /nfs/dbraw/zinc/76/97/57/486769757.db2.gz MFVYIBXXLWJUNZ-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C=CCN(CC=C)CC(=O)NC 66215738 486770371 /nfs/dbraw/zinc/77/03/71/486770371.db2.gz SFBHJVGMPJAHGQ-UHFFFAOYSA-N 0 0 168.240 0.406 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1cncn1C 672990479 486770658 /nfs/dbraw/zinc/77/06/58/486770658.db2.gz ANJURJMNSLSFSQ-MRVPVSSYSA-N 0 0 193.250 0.653 20 30 ACEDRN CC#CCNC(=O)CCCC(=O)NC 672915541 486770679 /nfs/dbraw/zinc/77/06/79/486770679.db2.gz WEIISXLHLJCPJV-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C=CCNC(=O)NCC1=CCCOC1 672663742 486770695 /nfs/dbraw/zinc/77/06/95/486770695.db2.gz DOFJWTAYXHXNPD-UHFFFAOYSA-N 0 0 196.250 0.818 20 30 ACEDRN C=CCN(CC=C)CC(=O)NCC 66215737 486770701 /nfs/dbraw/zinc/77/07/01/486770701.db2.gz ZYNOQDCDFGLCRN-UHFFFAOYSA-N 0 0 182.267 0.797 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCCC(=O)NC 672864404 486770896 /nfs/dbraw/zinc/77/08/96/486770896.db2.gz WNKFQQYFVHJNQC-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCN(C)C(=O)CCCC(=O)NC 672973667 486770934 /nfs/dbraw/zinc/77/09/34/486770934.db2.gz BMOJTASOHUVEIJ-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCNC(=O)C(=O)c1cccn1C 672679839 486770986 /nfs/dbraw/zinc/77/09/86/486770986.db2.gz RRXLVPNAJDKKOL-UHFFFAOYSA-N 0 0 192.218 0.510 20 30 ACEDRN C=CCN(CC=C)CC(=O)N(C)C 66215863 486771062 /nfs/dbraw/zinc/77/10/62/486771062.db2.gz NCFUDESBCCAXTB-UHFFFAOYSA-N 0 0 182.267 0.749 20 30 ACEDRN C=C(C)CNC(=O)CCCC(=O)NC 672976171 486771104 /nfs/dbraw/zinc/77/11/04/486771104.db2.gz BCSJDDHYXMBZNB-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1cncn1C 672990480 486771127 /nfs/dbraw/zinc/77/11/27/486771127.db2.gz ANJURJMNSLSFSQ-QMMMGPOBSA-N 0 0 193.250 0.653 20 30 ACEDRN C=C[C@H](C)NC(=O)CCCC(=O)NC 672864405 486771242 /nfs/dbraw/zinc/77/12/42/486771242.db2.gz WNKFQQYFVHJNQC-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCNC(=O)c1cnn(CCF)c1 672679847 486771255 /nfs/dbraw/zinc/77/12/55/486771255.db2.gz SGOCPBVLNDXCDS-UHFFFAOYSA-N 0 0 197.213 0.768 20 30 ACEDRN CC#CCNC(=O)Cc1cncn1C 673041974 486771537 /nfs/dbraw/zinc/77/15/37/486771537.db2.gz CKYZXCLETYZXCI-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN CC#CCCNC(=O)N(C)[C@H](C)CO 673033847 486771738 /nfs/dbraw/zinc/77/17/38/486771738.db2.gz SQHSADAEICJQNE-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C=CCN(C)C(=O)CCc1ncc[nH]1 673093072 486772751 /nfs/dbraw/zinc/77/27/51/486772751.db2.gz LOBZTGKJIHUVKE-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C=C(C)CNC(=O)Cc1cncn1C 673093103 486772900 /nfs/dbraw/zinc/77/29/00/486772900.db2.gz TZVBVWIAIPZTMX-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCCCNC(=O)c1cn(C)nn1 673610146 486774293 /nfs/dbraw/zinc/77/42/93/486774293.db2.gz BBIHJPOKQVGWTF-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C=CCOCC(=O)NCC1(O)CCC1 673676465 486775375 /nfs/dbraw/zinc/77/53/75/486775375.db2.gz YIMFUKJRCPWOFQ-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C=CCOCC(=O)NCc1ccc[nH]1 673682834 486775401 /nfs/dbraw/zinc/77/54/01/486775401.db2.gz QLQYCEJWKQULBZ-UHFFFAOYSA-N 0 0 194.234 0.834 20 30 ACEDRN CC#CCN(C)Cc1cnccn1 673712249 486776063 /nfs/dbraw/zinc/77/60/63/486776063.db2.gz RLLSLIIMVKIVRP-UHFFFAOYSA-N 0 0 175.235 0.932 20 30 ACEDRN C=C(C)CN(C)Cc1nc[nH]n1 673716376 486777211 /nfs/dbraw/zinc/77/72/11/486777211.db2.gz VBXQEPOMTZRAHN-UHFFFAOYSA-N 0 0 166.228 0.813 20 30 ACEDRN C=CCCOCC(=O)N1CC[C@@H](O)C1 673745615 486778339 /nfs/dbraw/zinc/77/83/39/486778339.db2.gz KVGFSUSAVCWVGR-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCNC(=O)N[C@@H]1C=C[C@H](CO)C1 673912511 486781194 /nfs/dbraw/zinc/78/11/94/486781194.db2.gz UTHKBSHIFVPEIB-DTWKUNHWSA-N 0 0 196.250 0.409 20 30 ACEDRN C=CCOCC(=O)NCc1c[nH]cn1 673936317 486782217 /nfs/dbraw/zinc/78/22/17/486782217.db2.gz XRZXDHSQDRZPPH-UHFFFAOYSA-N 0 0 195.222 0.229 20 30 ACEDRN C=CCOCC(=O)N1CC[C@](C)(O)C1 673962026 486783527 /nfs/dbraw/zinc/78/35/27/486783527.db2.gz YDDGGNSHVHYSFF-JTQLQIEISA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCOCC(=O)N1CC[C@@](C)(O)C1 673962027 486783993 /nfs/dbraw/zinc/78/39/93/486783993.db2.gz YDDGGNSHVHYSFF-SNVBAGLBSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCCC(=O)NC[C@@H](O)COC 70589500 486784839 /nfs/dbraw/zinc/78/48/39/486784839.db2.gz RMZMSBMFDIZDIK-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCCC[C@@H](N)C(=O)OC 70592664 486786588 /nfs/dbraw/zinc/78/65/88/486786588.db2.gz OXRDQNUTJYSPSW-SSDOTTSWSA-N 0 0 157.213 0.843 20 30 ACEDRN C=CCNC(=O)c1cc(C(N)=O)c[nH]1 674076728 486786880 /nfs/dbraw/zinc/78/68/80/486786880.db2.gz OUKRVYYDTJBESV-UHFFFAOYSA-N 0 0 193.206 0.029 20 30 ACEDRN C=CCCC[C@H](N)C(=O)OC 70592665 486786943 /nfs/dbraw/zinc/78/69/43/486786943.db2.gz OXRDQNUTJYSPSW-ZETCQYMHSA-N 0 0 157.213 0.843 20 30 ACEDRN C=CCCC[N@@H+]1CCO[C@@H](C(=O)[O-])C1 70593098 486787511 /nfs/dbraw/zinc/78/75/11/486787511.db2.gz VFROYKFOYQQKQG-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCCC[N@@H+]1CCO[C@H](C(=O)[O-])C1 70593097 486787834 /nfs/dbraw/zinc/78/78/34/486787834.db2.gz VFROYKFOYQQKQG-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCCC[N@@H+](C)CC(=O)[O-] 70593010 486787860 /nfs/dbraw/zinc/78/78/60/486787860.db2.gz MLJJTGDHOLOGOZ-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=CCC[N@@H+](C)[C@H](C)C(=O)[O-] 70593120 486787888 /nfs/dbraw/zinc/78/78/88/486787888.db2.gz RPKWODJPJMLLQH-SSDOTTSWSA-N 0 0 157.213 0.967 20 30 ACEDRN C=CCNC(=O)N(C)C[C@H]1CCOC1 674137697 486787937 /nfs/dbraw/zinc/78/79/37/486787937.db2.gz MRTHEXXLJUIIDZ-SECBINFHSA-N 0 0 198.266 0.850 20 30 ACEDRN C=CCC[N@@H+](CCOC)CC(=O)[O-] 70593079 486788003 /nfs/dbraw/zinc/78/80/03/486788003.db2.gz KGZOESBWKYYPJG-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C=CCCCn1c(=O)ccn(C)c1=O 70595684 486788132 /nfs/dbraw/zinc/78/81/32/486788132.db2.gz XFAPCRHTXUHSNF-UHFFFAOYSA-N 0 0 194.234 0.513 20 30 ACEDRN C=CCNC(=O)N(C)C[C@@H]1CCOC1 674137701 486788385 /nfs/dbraw/zinc/78/83/85/486788385.db2.gz MRTHEXXLJUIIDZ-VIFPVBQESA-N 0 0 198.266 0.850 20 30 ACEDRN C=CCNC(=O)[C@H](C)c1cnn(C)c1 674233328 486788432 /nfs/dbraw/zinc/78/84/32/486788432.db2.gz KXQMEDSOHQKLGI-MRVPVSSYSA-N 0 0 193.250 0.826 20 30 ACEDRN C=CCNC(=O)[C@@H](C)c1cnn(C)c1 674233333 486788882 /nfs/dbraw/zinc/78/88/82/486788882.db2.gz KXQMEDSOHQKLGI-QMMMGPOBSA-N 0 0 193.250 0.826 20 30 ACEDRN C=CCCC(=O)NCCc1nnc[nH]1 70819431 486793030 /nfs/dbraw/zinc/79/30/30/486793030.db2.gz ZWVCBEHDFLZSFM-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN N#Cc1ccc(N2CC(O)C2)cc1 70798128 486793238 /nfs/dbraw/zinc/79/32/38/486793238.db2.gz MFDZMDFDTMKUKN-UHFFFAOYSA-N 0 0 174.203 0.739 20 30 ACEDRN N#Cc1cccc(CN2CC(O)C2)c1 70798099 486793540 /nfs/dbraw/zinc/79/35/40/486793540.db2.gz RWPSRCWMQHZXKP-UHFFFAOYSA-N 0 0 188.230 0.735 20 30 ACEDRN C=CCNC(=O)N1CCC[C@@H]1COC 674408675 486796812 /nfs/dbraw/zinc/79/68/12/486796812.db2.gz HCKVWJBKHBFDDG-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCN(C)Cc1nnc(C)[nH]1 674389758 486797126 /nfs/dbraw/zinc/79/71/26/486797126.db2.gz WIGFCIPLSDUUED-UHFFFAOYSA-N 0 0 178.239 0.568 20 30 ACEDRN C=CCNC(=O)N1CCC[C@H]1COC 674408823 486797206 /nfs/dbraw/zinc/79/72/06/486797206.db2.gz HCKVWJBKHBFDDG-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCNC(=O)c1[nH]cnc1C 74672559 486799294 /nfs/dbraw/zinc/79/92/94/486799294.db2.gz NYLILPJOLNRHQC-UHFFFAOYSA-N 0 0 165.196 0.634 20 30 ACEDRN C=CCNC(=O)CN1CCCCC1=O 74695721 486799765 /nfs/dbraw/zinc/79/97/65/486799765.db2.gz CRRRQBOPEVGWIY-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=CCNC(=O)C[C@@H]1CCCO1 74721753 486799783 /nfs/dbraw/zinc/79/97/83/486799783.db2.gz UMIAIBFHUHLQKB-QMMMGPOBSA-N 0 0 169.224 0.858 20 30 ACEDRN C=CCNC(=O)NC[C@@H]1CCCO1 74753563 486799918 /nfs/dbraw/zinc/79/99/18/486799918.db2.gz GWBIDXDIMMNDHD-QMMMGPOBSA-N 0 0 184.239 0.651 20 30 ACEDRN C=CCNC(=O)C[C@H]1CCCO1 74721755 486799913 /nfs/dbraw/zinc/79/99/13/486799913.db2.gz UMIAIBFHUHLQKB-MRVPVSSYSA-N 0 0 169.224 0.858 20 30 ACEDRN C=CCNC(=O)NC[C@H]1CCCO1 74753564 486800109 /nfs/dbraw/zinc/80/01/09/486800109.db2.gz GWBIDXDIMMNDHD-MRVPVSSYSA-N 0 0 184.239 0.651 20 30 ACEDRN C=CCNC(=O)NCCn1cccc1 674488212 486804145 /nfs/dbraw/zinc/80/41/45/486804145.db2.gz XLGZXXJSCDHIPA-UHFFFAOYSA-N 0 0 193.250 0.973 20 30 ACEDRN C=CCCOCC(=O)N1CC[C@H](O)C1 674718980 486809497 /nfs/dbraw/zinc/80/94/97/486809497.db2.gz KVGFSUSAVCWVGR-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCNC(=O)Cc1cscn1 82260213 486809985 /nfs/dbraw/zinc/80/99/85/486809985.db2.gz SGFVMIUOOFVKQX-UHFFFAOYSA-N 0 0 182.248 0.988 20 30 ACEDRN C=CCNC(=O)c1conc1C 82299249 486810842 /nfs/dbraw/zinc/81/08/42/486810842.db2.gz YCEHOOCMNNZNMH-UHFFFAOYSA-N 0 0 166.180 0.899 20 30 ACEDRN C=CCNC(=O)c1nocc1C 82299245 486810774 /nfs/dbraw/zinc/81/07/74/486810774.db2.gz XDMWCEPQAWTZTM-UHFFFAOYSA-N 0 0 166.180 0.899 20 30 ACEDRN CC#CCN(C)Cc1cn[nH]c1 674752466 486810921 /nfs/dbraw/zinc/81/09/21/486810921.db2.gz XIEFMVHZGJRGJU-UHFFFAOYSA-N 0 0 163.224 0.865 20 30 ACEDRN C=CCNc1ccc2nnnn2n1 82375644 486812434 /nfs/dbraw/zinc/81/24/34/486812434.db2.gz SYBVLYXQWUXGBN-UHFFFAOYSA-N 0 0 176.183 0.117 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1cnn(C)c1 674951899 486823782 /nfs/dbraw/zinc/82/37/82/486823782.db2.gz CKHXSSBZKWATMH-MRVPVSSYSA-N 0 0 193.250 0.653 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCc1cc[nH]n1 674933891 486823831 /nfs/dbraw/zinc/82/38/31/486823831.db2.gz LHSMYNNSXGTIKE-SSDOTTSWSA-N 0 0 194.238 0.783 20 30 ACEDRN C=C[C@H](C)NC(=O)NCc1cc[nH]n1 674933892 486823844 /nfs/dbraw/zinc/82/38/44/486823844.db2.gz LHSMYNNSXGTIKE-ZETCQYMHSA-N 0 0 194.238 0.783 20 30 ACEDRN C=C[C@@H](C)NC(=O)CNC(=O)C1CC1 674952007 486823871 /nfs/dbraw/zinc/82/38/71/486823871.db2.gz MQJUGIXRAXNORZ-SSDOTTSWSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1cnn(C)c1 674951900 486823895 /nfs/dbraw/zinc/82/38/95/486823895.db2.gz CKHXSSBZKWATMH-QMMMGPOBSA-N 0 0 193.250 0.653 20 30 ACEDRN C=C[C@H](C)NC(=O)CNC(=O)C1CC1 674952008 486823934 /nfs/dbraw/zinc/82/39/34/486823934.db2.gz MQJUGIXRAXNORZ-ZETCQYMHSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](C)NC(=O)Cn1cc(C)cn1 674956577 486824580 /nfs/dbraw/zinc/82/45/80/486824580.db2.gz MDYWIHCFFANSLE-VIFPVBQESA-N 0 0 193.250 0.882 20 30 ACEDRN C=C[C@H](C)NC(=O)CN1CCCC1=O 674955841 486824658 /nfs/dbraw/zinc/82/46/58/486824658.db2.gz IOWDDACCXHEBJK-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(C)(C)NC(C)=O 674957301 486824690 /nfs/dbraw/zinc/82/46/90/486824690.db2.gz RRCXOXNHEJDOPU-SSDOTTSWSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@H](C)NC(=O)C1(C(N)=O)CCC1 674957038 486824698 /nfs/dbraw/zinc/82/46/98/486824698.db2.gz QIZIUSUNMQKXNF-ZETCQYMHSA-N 0 0 196.250 0.333 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1cc(C)[nH]n1 674956221 486824701 /nfs/dbraw/zinc/82/47/01/486824701.db2.gz JNBILBYDYRUNSG-ZETCQYMHSA-N 0 0 193.250 0.951 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCn1ccnc1 674954630 486824729 /nfs/dbraw/zinc/82/47/29/486824729.db2.gz ABFDFBSHJLSQGZ-SECBINFHSA-N 0 0 193.250 0.964 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cn1cc(C)cn1 674956576 486824741 /nfs/dbraw/zinc/82/47/41/486824741.db2.gz MDYWIHCFFANSLE-SECBINFHSA-N 0 0 193.250 0.882 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](C)NC(=O)CC 674956735 486824760 /nfs/dbraw/zinc/82/47/60/486824760.db2.gz NZXDQSKKWWNGRK-JGVFFNPUSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@@H](C)NC(=O)CN1CCCC1=O 674955838 486824773 /nfs/dbraw/zinc/82/47/73/486824773.db2.gz IOWDDACCXHEBJK-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](C)NC(=O)CC 674956738 486824778 /nfs/dbraw/zinc/82/47/78/486824778.db2.gz NZXDQSKKWWNGRK-YUMQZZPRSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@H](C)NC(=O)CCC(=O)NCC 674954698 486824798 /nfs/dbraw/zinc/82/47/98/486824798.db2.gz AJWAWFRKNNUYER-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCC(=O)NCC 674954697 486824810 /nfs/dbraw/zinc/82/48/10/486824810.db2.gz AJWAWFRKNNUYER-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1(C(=O)NC)CC1 674956387 486824820 /nfs/dbraw/zinc/82/48/20/486824820.db2.gz LDOJLNTWFCMGKJ-SSDOTTSWSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCn1ccnn1 674955891 486824823 /nfs/dbraw/zinc/82/48/23/486824823.db2.gz JDHZPHCFQNSWDY-MRVPVSSYSA-N 0 0 194.238 0.359 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1(C(N)=O)CCC1 674957037 486824826 /nfs/dbraw/zinc/82/48/26/486824826.db2.gz QIZIUSUNMQKXNF-SSDOTTSWSA-N 0 0 196.250 0.333 20 30 ACEDRN C=C[C@H](C)NC(=O)CCn1ccnn1 674955892 486824834 /nfs/dbraw/zinc/82/48/34/486824834.db2.gz JDHZPHCFQNSWDY-QMMMGPOBSA-N 0 0 194.238 0.359 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](C)NC(=O)CC 674956726 486824849 /nfs/dbraw/zinc/82/48/49/486824849.db2.gz NZXDQSKKWWNGRK-HTQZYQBOSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@H](C)NC(=O)CCn1ccnc1 674954635 486824901 /nfs/dbraw/zinc/82/49/01/486824901.db2.gz ABFDFBSHJLSQGZ-VIFPVBQESA-N 0 0 193.250 0.964 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](C)NC(=O)CC 674956736 486824930 /nfs/dbraw/zinc/82/49/30/486824930.db2.gz NZXDQSKKWWNGRK-SFYZADRCSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1cc(C)[nH]n1 674955930 486824940 /nfs/dbraw/zinc/82/49/40/486824940.db2.gz JNBILBYDYRUNSG-SSDOTTSWSA-N 0 0 193.250 0.951 20 30 ACEDRN C=C[C@H](C)NC(=O)C1(C(=O)NC)CC1 674956389 486824958 /nfs/dbraw/zinc/82/49/58/486824958.db2.gz LDOJLNTWFCMGKJ-ZETCQYMHSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](C)n1cncn1 674957999 486825313 /nfs/dbraw/zinc/82/53/13/486825313.db2.gz WPSVFIIMFSXKQT-JGVFFNPUSA-N 0 0 194.238 0.530 20 30 ACEDRN C=C[C@H](C)NC(=O)C(C)(C)NC(C)=O 674957302 486825345 /nfs/dbraw/zinc/82/53/45/486825345.db2.gz RRCXOXNHEJDOPU-ZETCQYMHSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@H](C)NC(=O)CCn1cccn1 674957690 486825478 /nfs/dbraw/zinc/82/54/78/486825478.db2.gz VIUFKHGPARJISJ-VIFPVBQESA-N 0 0 193.250 0.964 20 30 ACEDRN C=C[C@H](C)NC(=O)CCn1cncn1 674961716 486825482 /nfs/dbraw/zinc/82/54/82/486825482.db2.gz VQFSRJOWPPNPEW-QMMMGPOBSA-N 0 0 194.238 0.359 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCn1cccn1 674957689 486825549 /nfs/dbraw/zinc/82/55/49/486825549.db2.gz VIUFKHGPARJISJ-SECBINFHSA-N 0 0 193.250 0.964 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCn1cncn1 674961714 486825582 /nfs/dbraw/zinc/82/55/82/486825582.db2.gz VQFSRJOWPPNPEW-MRVPVSSYSA-N 0 0 194.238 0.359 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](C)n1cncn1 674958000 486825627 /nfs/dbraw/zinc/82/56/27/486825627.db2.gz WPSVFIIMFSXKQT-SFYZADRCSA-N 0 0 194.238 0.530 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](C)n1cncn1 674957994 486825671 /nfs/dbraw/zinc/82/56/71/486825671.db2.gz WPSVFIIMFSXKQT-HTQZYQBOSA-N 0 0 194.238 0.530 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](C)n1cncn1 674958002 486825735 /nfs/dbraw/zinc/82/57/35/486825735.db2.gz WPSVFIIMFSXKQT-YUMQZZPRSA-N 0 0 194.238 0.530 20 30 ACEDRN C=C(C)CN(C)Cc1nnnn1C 675126270 486827627 /nfs/dbraw/zinc/82/76/27/486827627.db2.gz SHPOAOFKWZMXMA-UHFFFAOYSA-N 0 0 181.243 0.218 20 30 ACEDRN C=CCC(CC=C)C(=O)NCC(N)=O 675150381 486829183 /nfs/dbraw/zinc/82/91/83/486829183.db2.gz QLEIMZNTUJATCY-UHFFFAOYSA-N 0 0 196.250 0.356 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)N1CC(O)C1 675218232 486831086 /nfs/dbraw/zinc/83/10/86/486831086.db2.gz UHERVNYMSUHNGO-QMMMGPOBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCOCCCC(=O)N1CC(O)C1 675218222 486831243 /nfs/dbraw/zinc/83/12/43/486831243.db2.gz UGZQQZSVPBBKQU-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCCO[C@H](C)C(=O)N1CC(O)C1 675218230 486831251 /nfs/dbraw/zinc/83/12/51/486831251.db2.gz UHERVNYMSUHNGO-MRVPVSSYSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCOCC(=O)NC[C@@H](O)C1CC1 675280774 486832475 /nfs/dbraw/zinc/83/24/75/486832475.db2.gz LUWWGLXFLOBLJT-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN C=CCNC(=O)[C@@H](CCC)NC(N)=O 675255583 486832545 /nfs/dbraw/zinc/83/25/45/486832545.db2.gz UFMZPHCNQXIQCQ-SSDOTTSWSA-N 0 0 199.254 0.126 20 30 ACEDRN C=CCOCC(=O)NC[C@H](O)C1CC1 675280778 486833067 /nfs/dbraw/zinc/83/30/67/486833067.db2.gz LUWWGLXFLOBLJT-VIFPVBQESA-N 0 0 199.250 0.076 20 30 ACEDRN C=CCCc1nc(CC(=O)NC)no1 675294770 486834268 /nfs/dbraw/zinc/83/42/68/486834268.db2.gz PWQKDHSBCMRERH-UHFFFAOYSA-N 0 0 195.222 0.477 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCNC(=O)C1 675484117 486838267 /nfs/dbraw/zinc/83/82/67/486838267.db2.gz VPJWPDLJIWSEPN-JGVFFNPUSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCNC(=O)C1 675484114 486838297 /nfs/dbraw/zinc/83/82/97/486838297.db2.gz VPJWPDLJIWSEPN-HTQZYQBOSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCNC(=O)C1 675484120 486838408 /nfs/dbraw/zinc/83/84/08/486838408.db2.gz VPJWPDLJIWSEPN-YUMQZZPRSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCNC(=O)C1 675484119 486838787 /nfs/dbraw/zinc/83/87/87/486838787.db2.gz VPJWPDLJIWSEPN-SFYZADRCSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C(C)COCCNC(=O)N1CCC1 675579195 486843600 /nfs/dbraw/zinc/84/36/00/486843600.db2.gz PQYXCEVPXYKNRU-UHFFFAOYSA-N 0 0 198.266 0.994 20 30 ACEDRN C=CCOCC(=O)NCC1(CO)CC1 675611113 486843882 /nfs/dbraw/zinc/84/38/82/486843882.db2.gz SGRRVALEIHUWKQ-UHFFFAOYSA-N 0 0 199.250 0.078 20 30 ACEDRN C=CCNCc1ncnn1C 83970269 486850136 /nfs/dbraw/zinc/85/01/36/486850136.db2.gz LILLLWCWJKAPIQ-UHFFFAOYSA-N 0 0 152.201 0.091 20 30 ACEDRN C=CCC(CC=C)C(=O)N1CC(O)C1 675833478 486850687 /nfs/dbraw/zinc/85/06/87/486850687.db2.gz RVWVDYUVLIOTTJ-UHFFFAOYSA-N 0 0 195.262 0.958 20 30 ACEDRN C=CCOCC(=O)NC1(COC)CC1 675896431 486852592 /nfs/dbraw/zinc/85/25/92/486852592.db2.gz GYGXSSTXZIMIBY-UHFFFAOYSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCN1C(=O)N[C@](C)(COC)C1=O 676198435 486856833 /nfs/dbraw/zinc/85/68/33/486856833.db2.gz BRIVOBSFPPYBHX-SECBINFHSA-N 0 0 198.222 0.129 20 30 ACEDRN C=CCN1C(=O)N[C@@](C)(COC)C1=O 676198436 486857237 /nfs/dbraw/zinc/85/72/37/486857237.db2.gz BRIVOBSFPPYBHX-VIFPVBQESA-N 0 0 198.222 0.129 20 30 ACEDRN C=CC[N@@H+](C)CC(C)(CO)CO 676315907 486859373 /nfs/dbraw/zinc/85/93/73/486859373.db2.gz HUWODEPCCJMQIX-UHFFFAOYSA-N 0 0 173.256 0.095 20 30 ACEDRN C=C(C)C[N@@H+](C)CC(C)(CO)CO 676316468 486859539 /nfs/dbraw/zinc/85/95/39/486859539.db2.gz SRHMGAKKNABUEX-UHFFFAOYSA-N 0 0 187.283 0.485 20 30 ACEDRN C=CCCC[N@@H+](C)[C@@H]1CCNC1=O 676251748 486859558 /nfs/dbraw/zinc/85/95/58/486859558.db2.gz DYLIZMJWLWQIAF-SECBINFHSA-N 0 0 182.267 0.773 20 30 ACEDRN C=CCCC[N@@H+](C)[C@H]1CCNC1=O 676251749 486859762 /nfs/dbraw/zinc/85/97/62/486859762.db2.gz DYLIZMJWLWQIAF-VIFPVBQESA-N 0 0 182.267 0.773 20 30 ACEDRN C=CCOCC(=O)Nc1nc(C)c[nH]1 676341259 486860775 /nfs/dbraw/zinc/86/07/75/486860775.db2.gz MRLOYCOVDMFLDX-UHFFFAOYSA-N 0 0 195.222 0.859 20 30 ACEDRN C=CCNC(=O)N1CCCOC[C@H]1C 676490384 486863476 /nfs/dbraw/zinc/86/34/76/486863476.db2.gz WSXUPHLWEZUELE-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCNC(=O)N1CCCOC[C@@H]1C 676490386 486863493 /nfs/dbraw/zinc/86/34/93/486863493.db2.gz WSXUPHLWEZUELE-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=C(CC)C[N@H+](C)CC(=O)[O-] 85059932 486864200 /nfs/dbraw/zinc/86/42/00/486864200.db2.gz XZTHZWYGCKGESG-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=C(CC)C[N@@H+]1CCO[C@H](C(=O)[O-])C1 85060054 486864584 /nfs/dbraw/zinc/86/45/84/486864584.db2.gz MYQUPKFXPGQHLZ-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=C(CC)C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 85060057 486864761 /nfs/dbraw/zinc/86/47/61/486864761.db2.gz MYQUPKFXPGQHLZ-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCNC(=O)c1ccc(C(N)=O)o1 676572576 486865303 /nfs/dbraw/zinc/86/53/03/486865303.db2.gz PAJUCVMPFNDCLA-UHFFFAOYSA-N 0 0 194.190 0.294 20 30 ACEDRN C=CCNC(=O)c1cc(CC)nn1C 85166363 486865863 /nfs/dbraw/zinc/86/58/63/486865863.db2.gz ZWXRJDNHOHEUGL-UHFFFAOYSA-N 0 0 193.250 0.898 20 30 ACEDRN C=CCCC(=O)NC1(C(N)=O)CCC1 676672802 486866144 /nfs/dbraw/zinc/86/61/44/486866144.db2.gz MTPLEVLFGAPWOB-UHFFFAOYSA-N 0 0 196.250 0.477 20 30 ACEDRN C=CCOCC(=O)N(CCO)C1CC1 676646989 486866587 /nfs/dbraw/zinc/86/65/87/486866587.db2.gz XTVBZPJQNSOYJV-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCNC(=O)N[C@@H](COC)C1CC1 676723134 486868681 /nfs/dbraw/zinc/86/86/81/486868681.db2.gz VLVMERKKFFFVRW-VIFPVBQESA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)N[C@H](COC)C1CC1 676723133 486869167 /nfs/dbraw/zinc/86/91/67/486869167.db2.gz VLVMERKKFFFVRW-SECBINFHSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)c1csc(CN)n1 85544703 486869576 /nfs/dbraw/zinc/86/95/76/486869576.db2.gz RMZVJHPBYVRLDP-UHFFFAOYSA-N 0 0 197.263 0.518 20 30 ACEDRN C=C(C)[C@H](O)C(=O)OCC 86021884 486872219 /nfs/dbraw/zinc/87/22/19/486872219.db2.gz ACQFOMVLRAEQCK-LURJTMIESA-N 0 0 144.170 0.487 20 30 ACEDRN C=C(C)[C@@H](O)C(=O)OCC 86021876 486872411 /nfs/dbraw/zinc/87/24/11/486872411.db2.gz ACQFOMVLRAEQCK-ZCFIWIBFSA-N 0 0 144.170 0.487 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])[C@@H](C)COC 86138486 486874411 /nfs/dbraw/zinc/87/44/11/486874411.db2.gz MTHGYUBSGUVJSF-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])[C@H](C)COC 86138487 486874448 /nfs/dbraw/zinc/87/44/48/486874448.db2.gz MTHGYUBSGUVJSF-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C=CCCOCC(=O)N[C@H]1CCOC1 676990455 486874962 /nfs/dbraw/zinc/87/49/62/486874962.db2.gz SIXVYJUQRCZLIR-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN COCC#CCN1CCSCC1 677133153 486879038 /nfs/dbraw/zinc/87/90/38/486879038.db2.gz KHDABDPYFGGOQJ-UHFFFAOYSA-N 0 0 185.292 0.685 20 30 ACEDRN COCC#CCN1C[C@@H](C)OC[C@@H]1C 677132766 486879222 /nfs/dbraw/zinc/87/92/22/486879222.db2.gz QEXAUECUCQIERL-WDEREUQCSA-N 0 0 197.278 0.745 20 30 ACEDRN COCC#CCN1C[C@H](C)OC[C@@H]1C 677132765 486879837 /nfs/dbraw/zinc/87/98/37/486879837.db2.gz QEXAUECUCQIERL-QWRGUYRKSA-N 0 0 197.278 0.745 20 30 ACEDRN COCC#CCN1C[C@@H](C)OC[C@H]1C 677132763 486879860 /nfs/dbraw/zinc/87/98/60/486879860.db2.gz QEXAUECUCQIERL-GHMZBOCLSA-N 0 0 197.278 0.745 20 30 ACEDRN COCC#CCN1C[C@H](C)OC[C@H]1C 677132764 486879937 /nfs/dbraw/zinc/87/99/37/486879937.db2.gz QEXAUECUCQIERL-MNOVXSKESA-N 0 0 197.278 0.745 20 30 ACEDRN C=CCNC(=O)N[C@H](CO)CC1CC1 677234228 486880866 /nfs/dbraw/zinc/88/08/66/486880866.db2.gz RVNZQEJXWKJDMB-VIFPVBQESA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCNC(=O)N[C@@H](CO)CC1CC1 677234226 486880962 /nfs/dbraw/zinc/88/09/62/486880962.db2.gz RVNZQEJXWKJDMB-SECBINFHSA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCOCC(=O)N[C@@]1(C)CCOC1 677363497 486884527 /nfs/dbraw/zinc/88/45/27/486884527.db2.gz BPRLOBSYTMENPU-JTQLQIEISA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCOCC(=O)N[C@]1(C)CCOC1 677363498 486884834 /nfs/dbraw/zinc/88/48/34/486884834.db2.gz BPRLOBSYTMENPU-SNVBAGLBSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCNC(=O)Cn1cc(C)nc1C 677645463 486891584 /nfs/dbraw/zinc/89/15/84/486891584.db2.gz AAQVNCKMOSEFKB-UHFFFAOYSA-N 0 0 193.250 0.802 20 30 ACEDRN CC#CCNC(=O)[C@H](C)OCC1CC1 677812911 486899567 /nfs/dbraw/zinc/89/95/67/486899567.db2.gz CEPLXQGPZDDCTP-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCCOCCNC(=O)N1CCC1 677483299 486887536 /nfs/dbraw/zinc/88/75/36/486887536.db2.gz FTLGFMLMJPHYEM-UHFFFAOYSA-N 0 0 198.266 0.994 20 30 ACEDRN C=CCN(C)CCCS(C)(=O)=O 677561881 486890074 /nfs/dbraw/zinc/89/00/74/486890074.db2.gz WXZUVYYBDVTCLK-UHFFFAOYSA-N 0 0 191.296 0.539 20 30 ACEDRN C=CCOCC(=O)N1CC[C@@H](CO)C1 677591832 486891191 /nfs/dbraw/zinc/89/11/91/486891191.db2.gz KOOHZLSBZXDIPE-SECBINFHSA-N 0 0 199.250 0.030 20 30 ACEDRN C=CCCC(=O)N(C)[C@@H]1CCNC1=O 677643955 486891592 /nfs/dbraw/zinc/89/15/92/486891592.db2.gz ZIHHPDJMHYGZMK-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCOCC(=O)N1CC[C@H](CO)C1 677591833 486891845 /nfs/dbraw/zinc/89/18/45/486891845.db2.gz KOOHZLSBZXDIPE-VIFPVBQESA-N 0 0 199.250 0.030 20 30 ACEDRN C=CCCC(=O)N(C)[C@H]1CCNC1=O 677643956 486891877 /nfs/dbraw/zinc/89/18/77/486891877.db2.gz ZIHHPDJMHYGZMK-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCOCC(=O)N1CCC[C@@H]1CO 677589961 486891882 /nfs/dbraw/zinc/89/18/82/486891882.db2.gz XJPWKKWDIDKEPQ-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(=O)C(C)(C)C 677799854 486898275 /nfs/dbraw/zinc/89/82/75/486898275.db2.gz KTVOMSWFTKGBIL-SSDOTTSWSA-N 0 0 196.250 0.877 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(=O)C(C)(C)C 677799856 486898526 /nfs/dbraw/zinc/89/85/26/486898526.db2.gz KTVOMSWFTKGBIL-ZETCQYMHSA-N 0 0 196.250 0.877 20 30 ACEDRN CC#CCNC(=O)NCCCOCC 677807232 486899459 /nfs/dbraw/zinc/89/94/59/486899459.db2.gz GZFABBTZDIQDDC-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN CC#CCNC(=O)NC[C@H](C)COC 677810817 486899467 /nfs/dbraw/zinc/89/94/67/486899467.db2.gz XLTMNEFERJDROF-VIFPVBQESA-N 0 0 198.266 0.591 20 30 ACEDRN CC#CCNC(=O)c1cnn(CC)c1 677812973 486899472 /nfs/dbraw/zinc/89/94/72/486899472.db2.gz DDSOSSYLHPCWIO-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN COCC#CCn1nc(C)ccc1=O 677806749 486899529 /nfs/dbraw/zinc/89/95/29/486899529.db2.gz MKRZIYDEISUGFW-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN COCC#CCn1cnc(C)cc1=O 677806037 486899538 /nfs/dbraw/zinc/89/95/38/486899538.db2.gz NFUHSCOLMJPJHW-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN CC#CCNC(=O)NCc1cc[nH]n1 677808092 486899542 /nfs/dbraw/zinc/89/95/42/486899542.db2.gz BCHWNEVLUMNSIL-UHFFFAOYSA-N 0 0 192.222 0.232 20 30 ACEDRN CC#CCNC(=O)NCC[C@H](C)OC 677810820 486899546 /nfs/dbraw/zinc/89/95/46/486899546.db2.gz XLUKECFQPRUCRG-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN CCCc1nnnn1CC#CCOC 677806691 486899550 /nfs/dbraw/zinc/89/95/50/486899550.db2.gz JYXHKBNFIIMYGQ-UHFFFAOYSA-N 0 0 194.238 0.275 20 30 ACEDRN CC#CCNC(=O)CCOCCOC 677812776 486899570 /nfs/dbraw/zinc/89/95/70/486899570.db2.gz AEHAJTNHPSCVHY-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN CC#CCNC(=O)NCCCCOC 677808128 486899580 /nfs/dbraw/zinc/89/95/80/486899580.db2.gz IZBYPNCMYUAJPX-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN CC#CCNC(=O)[C@H](C)NC(=O)CC 677813035 486899586 /nfs/dbraw/zinc/89/95/86/486899586.db2.gz DTBAQNMCKNNLMG-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCNC(=O)Cc1cc(C)[nH]n1 677813002 486899629 /nfs/dbraw/zinc/89/96/29/486899629.db2.gz DHYATEPJWPNHRZ-UHFFFAOYSA-N 0 0 191.234 0.400 20 30 ACEDRN CC#CCNC(=O)N[C@@H](C)CCOC 677810841 486899645 /nfs/dbraw/zinc/89/96/45/486899645.db2.gz XZCKXIHHHGTZAY-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)OCC1CC1 677812908 486899663 /nfs/dbraw/zinc/89/96/63/486899663.db2.gz CEPLXQGPZDDCTP-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)NCc1cocn1 677809670 486899688 /nfs/dbraw/zinc/89/96/88/486899688.db2.gz ONNFNSKOAOSTPU-UHFFFAOYSA-N 0 0 193.206 0.497 20 30 ACEDRN CC#CCNC(=O)N[C@H](CC)COC 677808564 486899694 /nfs/dbraw/zinc/89/96/94/486899694.db2.gz IRJULWYDNVFDAD-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCNC(=O)c1ccnc(C)n1 677813036 486899713 /nfs/dbraw/zinc/89/97/13/486899713.db2.gz DXRLOQZJMUVFBD-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN CC#CCNC(=O)C1(C)CCOCC1 677812607 486899740 /nfs/dbraw/zinc/89/97/40/486899740.db2.gz BZTNOOAWVRROLO-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)NC(=O)CC 677813027 486899746 /nfs/dbraw/zinc/89/97/46/486899746.db2.gz DTBAQNMCKNNLMG-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCNC(=O)N[C@H](C)CCOC 677810840 486899773 /nfs/dbraw/zinc/89/97/73/486899773.db2.gz XZCKXIHHHGTZAY-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCNC(=O)N(C)CCCOC 677811290 486899851 /nfs/dbraw/zinc/89/98/51/486899851.db2.gz FZTGMEMFOSVDLU-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN CC#CCNC(=O)NCC[C@@H](C)OC 677810819 486899882 /nfs/dbraw/zinc/89/98/82/486899882.db2.gz XLUKECFQPRUCRG-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCNC(=O)NC[C@@H](C)COC 677810816 486899891 /nfs/dbraw/zinc/89/98/91/486899891.db2.gz XLTMNEFERJDROF-SECBINFHSA-N 0 0 198.266 0.591 20 30 ACEDRN CC#CCNC(=O)NCC(C)(C)OC 677808969 486899893 /nfs/dbraw/zinc/89/98/93/486899893.db2.gz NEFOXSVXKHTSFO-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCCC(=O)Cn1cnc(C#N)n1 677804973 486899898 /nfs/dbraw/zinc/89/98/98/486899898.db2.gz JHIBPFBTJWZDAA-UHFFFAOYSA-N 0 0 190.206 0.685 20 30 ACEDRN CC#CCNC(=O)N[C@@H](CC)COC 677808565 486899902 /nfs/dbraw/zinc/89/99/02/486899902.db2.gz IRJULWYDNVFDAD-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCNC(=O)c1ncoc1CC 677813131 486900150 /nfs/dbraw/zinc/90/01/50/486900150.db2.gz GXTSLWJIKFOUCD-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CC#CCNC(=O)C(C)(C)NC(C)=O 677813793 486900181 /nfs/dbraw/zinc/90/01/81/486900181.db2.gz SGIAIEWZTXTZRF-UHFFFAOYSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCNC(=O)CC[C@H]1CCOC1 677813231 486900186 /nfs/dbraw/zinc/90/01/86/486900186.db2.gz KCLYYGOFTUKEMH-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)CCn1ccnc1 677813267 486900198 /nfs/dbraw/zinc/90/01/98/486900198.db2.gz MIRPOPHSYAOICW-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN CC#CCNC(=O)CCn1cccn1 677813246 486900209 /nfs/dbraw/zinc/90/02/09/486900209.db2.gz KZJOBZLRYVCXRI-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN CC#CCNC(=O)CC[C@@H]1CCOC1 677813232 486900306 /nfs/dbraw/zinc/90/03/06/486900306.db2.gz KCLYYGOFTUKEMH-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)[C@H](C)n1cccn1 677813192 486900432 /nfs/dbraw/zinc/90/04/32/486900432.db2.gz ITTYJCOJLJAQHQ-VIFPVBQESA-N 0 0 191.234 0.584 20 30 ACEDRN CC#CCNC(=O)CC1CCOCC1 677813436 486900471 /nfs/dbraw/zinc/90/04/71/486900471.db2.gz QCZKHZGZKNUKRJ-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)c1cc(CC)n[nH]1 677813794 486900484 /nfs/dbraw/zinc/90/04/84/486900484.db2.gz SJVGTNHADUBASU-UHFFFAOYSA-N 0 0 191.234 0.725 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)n1cccn1 677813173 486900498 /nfs/dbraw/zinc/90/04/98/486900498.db2.gz ITTYJCOJLJAQHQ-SECBINFHSA-N 0 0 191.234 0.584 20 30 ACEDRN CC#CCNC(=O)C1(CCOC)CC1 677813304 486900640 /nfs/dbraw/zinc/90/06/40/486900640.db2.gz NHJPFMPMDIVFEY-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC[C@H]1CN(CC#CCOC)CCO1 677817586 486900755 /nfs/dbraw/zinc/90/07/55/486900755.db2.gz QSBGFNJSWWWMAL-NSHDSACASA-N 0 0 197.278 0.747 20 30 ACEDRN CC[C@@H]1CN(CC#CCOC)CCO1 677817583 486900832 /nfs/dbraw/zinc/90/08/32/486900832.db2.gz QSBGFNJSWWWMAL-LLVKDONJSA-N 0 0 197.278 0.747 20 30 ACEDRN CC#CCNC(=O)Cn1cc(C)cn1 677813860 486900853 /nfs/dbraw/zinc/90/08/53/486900853.db2.gz XQZQFDZAJULHIO-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN CC#CCNC(=O)Cc1cnn(C)c1 677813169 486900869 /nfs/dbraw/zinc/90/08/69/486900869.db2.gz HYIJXELSHCQPCN-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN CC#CCNC(=O)Cc1cccnc1 677813371 486900884 /nfs/dbraw/zinc/90/08/84/486900884.db2.gz OKSCDRXVLRSDDP-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN COCC#CCn1ccnc1 677819031 486901568 /nfs/dbraw/zinc/90/15/68/486901568.db2.gz OPBKTGGNFNYWFD-UHFFFAOYSA-N 0 0 150.181 0.533 20 30 ACEDRN COCC#CCN(C)Cc1ccon1 677818149 486901839 /nfs/dbraw/zinc/90/18/39/486901839.db2.gz VRHFAACNIMVIEO-UHFFFAOYSA-N 0 0 194.234 0.756 20 30 ACEDRN CC[C@H]1COCCN1CC#CCOC 677817642 486902118 /nfs/dbraw/zinc/90/21/18/486902118.db2.gz OHAAOLHUYQYWFV-NSHDSACASA-N 0 0 197.278 0.747 20 30 ACEDRN CC[C@@H]1COCCN1CC#CCOC 677817641 486902146 /nfs/dbraw/zinc/90/21/46/486902146.db2.gz OHAAOLHUYQYWFV-LLVKDONJSA-N 0 0 197.278 0.747 20 30 ACEDRN COCC#CCN(C)CC(F)F 677818900 486902235 /nfs/dbraw/zinc/90/22/35/486902235.db2.gz XZQIQSLLZWXMCJ-UHFFFAOYSA-N 0 0 177.194 0.833 20 30 ACEDRN COCC#CCN1CCOCC1(C)C 677818810 486902264 /nfs/dbraw/zinc/90/22/64/486902264.db2.gz WAWHMRLLLGEOEP-UHFFFAOYSA-N 0 0 197.278 0.747 20 30 ACEDRN COCC#CCN(C)Cc1cn[nH]c1 677819030 486902351 /nfs/dbraw/zinc/90/23/51/486902351.db2.gz OOUZXNOUAGOKJB-UHFFFAOYSA-N 0 0 193.250 0.491 20 30 ACEDRN COCC#CCN1CCOC(C)(C)C1 677817997 486902370 /nfs/dbraw/zinc/90/23/70/486902370.db2.gz XEGJTQDEJSUEFM-UHFFFAOYSA-N 0 0 197.278 0.747 20 30 ACEDRN COCC#CCN1CCO[C@H](C)[C@@H]1C 677820550 486902871 /nfs/dbraw/zinc/90/28/71/486902871.db2.gz QKSYAMBRQSBLAG-WDEREUQCSA-N 0 0 197.278 0.745 20 30 ACEDRN COCC#CCN1CCO[C@H](C)[C@H]1C 677820544 486902880 /nfs/dbraw/zinc/90/28/80/486902880.db2.gz QKSYAMBRQSBLAG-GHMZBOCLSA-N 0 0 197.278 0.745 20 30 ACEDRN CC#CCNC(=O)Cc1cc(C)on1 677840353 486902915 /nfs/dbraw/zinc/90/29/15/486902915.db2.gz NIFIIRLFVOEBLS-UHFFFAOYSA-N 0 0 192.218 0.665 20 30 ACEDRN COCC#CCN1CCO[C@@H](C)[C@H]1C 677820546 486902934 /nfs/dbraw/zinc/90/29/34/486902934.db2.gz QKSYAMBRQSBLAG-MNOVXSKESA-N 0 0 197.278 0.745 20 30 ACEDRN CC#CCNC(=O)CCC(=O)NCC 677839866 486903041 /nfs/dbraw/zinc/90/30/41/486903041.db2.gz GBUGNQYKLLBZOE-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN CC#CCNC(=O)C[C@@](C)(O)C1CC1 677839731 486903337 /nfs/dbraw/zinc/90/33/37/486903337.db2.gz BIRSZSZVSXKMIQ-LLVKDONJSA-N 0 0 195.262 0.677 20 30 ACEDRN COCC#CC[N@@H+]1C[C@H](O)C[C@@H]1C 677820050 486903343 /nfs/dbraw/zinc/90/33/43/486903343.db2.gz VYPJRGABDYOJGS-VHSXEESVSA-N 0 0 183.251 0.091 20 30 ACEDRN COCC#CC[N@@H+]1C[C@H](O)C[C@H]1C 677820048 486903455 /nfs/dbraw/zinc/90/34/55/486903455.db2.gz VYPJRGABDYOJGS-NXEZZACHSA-N 0 0 183.251 0.091 20 30 ACEDRN COCC#CC[N@@H+]1C[C@@H](O)C[C@@H]1C 677820049 486903506 /nfs/dbraw/zinc/90/35/06/486903506.db2.gz VYPJRGABDYOJGS-UWVGGRQHSA-N 0 0 183.251 0.091 20 30 ACEDRN CC[N@@H+](CC#CCOC)CCCO 677820238 486903581 /nfs/dbraw/zinc/90/35/81/486903581.db2.gz KBSRHBNGAQJBHV-UHFFFAOYSA-N 0 0 185.267 0.341 20 30 ACEDRN CC#CCNC(=O)C[C@](C)(O)C1CC1 677839733 486903606 /nfs/dbraw/zinc/90/36/06/486903606.db2.gz BIRSZSZVSXKMIQ-NSHDSACASA-N 0 0 195.262 0.677 20 30 ACEDRN COCC#CCN1CCO[C@@H](C)[C@@H]1C 677820548 486903681 /nfs/dbraw/zinc/90/36/81/486903681.db2.gz QKSYAMBRQSBLAG-QWRGUYRKSA-N 0 0 197.278 0.745 20 30 ACEDRN COCC#CCN(C)c1cnn(C)c1 677820242 486903919 /nfs/dbraw/zinc/90/39/19/486903919.db2.gz KFZVMUSBYKQFJA-UHFFFAOYSA-N 0 0 193.250 0.506 20 30 ACEDRN COCC#CC[N@@H+]1C[C@@H](O)C[C@H]1C 677820052 486903971 /nfs/dbraw/zinc/90/39/71/486903971.db2.gz VYPJRGABDYOJGS-ZJUUUORDSA-N 0 0 183.251 0.091 20 30 ACEDRN CC#CCNC(=O)c1cc(C)ncn1 677840723 486904204 /nfs/dbraw/zinc/90/42/04/486904204.db2.gz UVPHAUVIIQDHDB-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN COCC#CCn1cccc(C)c1=O 677887851 486905365 /nfs/dbraw/zinc/90/53/65/486905365.db2.gz NJCKKUXAKWSHAV-UHFFFAOYSA-N 0 0 191.230 0.807 20 30 ACEDRN COCC#CCn1cc(C)cn1 677887794 486905396 /nfs/dbraw/zinc/90/53/96/486905396.db2.gz LTZYOVLUJWXQOU-UHFFFAOYSA-N 0 0 164.208 0.841 20 30 ACEDRN COCC#CCn1ccc(C)cc1=O 677888514 486906526 /nfs/dbraw/zinc/90/65/26/486906526.db2.gz VHTSALIPXVDMOM-UHFFFAOYSA-N 0 0 191.230 0.807 20 30 ACEDRN COCC#CCn1cccn1 677888500 486907159 /nfs/dbraw/zinc/90/71/59/486907159.db2.gz UNQMFFLIKGFABM-UHFFFAOYSA-N 0 0 150.181 0.533 20 30 ACEDRN O=C(CO)NCC#Cc1ccccc1 677948875 486909592 /nfs/dbraw/zinc/90/95/92/486909592.db2.gz FELAKVWXHHSZRI-UHFFFAOYSA-N 0 0 189.214 0.147 20 30 ACEDRN C=CCNC(=O)c1cn(CCC)nn1 677996764 486912003 /nfs/dbraw/zinc/91/20/03/486912003.db2.gz AUQROYWBWQEQHB-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN CC#CCN1CCNC(=O)[C@@H]1CCC 677990939 486912269 /nfs/dbraw/zinc/91/22/69/486912269.db2.gz IPWRETNDMORYLW-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN CC#CCN1CCNC(=O)[C@H]1CCC 677990940 486912626 /nfs/dbraw/zinc/91/26/26/486912626.db2.gz IPWRETNDMORYLW-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN C=CCNC(=O)[C@H]1COCCN1CC 678060308 486915307 /nfs/dbraw/zinc/91/53/07/486915307.db2.gz BIBBOHKTQIJHBE-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCNC(=O)[C@@H]1COCCN1CC 678060309 486915372 /nfs/dbraw/zinc/91/53/72/486915372.db2.gz BIBBOHKTQIJHBE-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C)CC(C)=O 678050616 486915966 /nfs/dbraw/zinc/91/59/66/486915966.db2.gz MRCYPLHPMYQTRA-QMMMGPOBSA-N 0 0 199.250 0.673 20 30 ACEDRN C=CCOCC(=O)NC1(CO)CCC1 678095320 486916217 /nfs/dbraw/zinc/91/62/17/486916217.db2.gz SPVYAFRFIWSTEX-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C=CCOCC(=O)N[C@H](C)CC(C)=O 678050615 486915906 /nfs/dbraw/zinc/91/59/06/486915906.db2.gz MRCYPLHPMYQTRA-MRVPVSSYSA-N 0 0 199.250 0.673 20 30 ACEDRN CC#CCN(C)Cc1nccn1C 678084458 486916976 /nfs/dbraw/zinc/91/69/76/486916976.db2.gz QTOHFMDNCOKTDV-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C=CCOCC(=O)N1C[C@H](C)[C@H](O)C1 678177528 486924223 /nfs/dbraw/zinc/92/42/23/486924223.db2.gz FITAZPMBAZPPOQ-DTWKUNHWSA-N 0 0 199.250 0.028 20 30 ACEDRN C=CCOCC(=O)N1C[C@H](C)[C@@H](O)C1 678177529 486924400 /nfs/dbraw/zinc/92/44/00/486924400.db2.gz FITAZPMBAZPPOQ-IUCAKERBSA-N 0 0 199.250 0.028 20 30 ACEDRN C=CCOCC(=O)N1C[C@@H](O)[C@H](C)C1 678177530 486924428 /nfs/dbraw/zinc/92/44/28/486924428.db2.gz FITAZPMBAZPPOQ-RKDXNWHRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=CCCC(=O)NCc1ncn(C)n1 678175846 486924515 /nfs/dbraw/zinc/92/45/15/486924515.db2.gz MFCZSBYTBBKXNO-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN C=CCOCC(=O)N1C[C@@H](C)[C@@H](O)C1 678177527 486924672 /nfs/dbraw/zinc/92/46/72/486924672.db2.gz FITAZPMBAZPPOQ-BDAKNGLRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=CCNC(=O)NCc1ncoc1C 678224410 486927357 /nfs/dbraw/zinc/92/73/57/486927357.db2.gz DVNZVMNOBHXWNQ-UHFFFAOYSA-N 0 0 195.222 0.968 20 30 ACEDRN C=C(C)C[N@@H+](C)CCNC(=O)N(C)C 678333043 486931814 /nfs/dbraw/zinc/93/18/14/486931814.db2.gz UHLRXNMJVGZRBX-UHFFFAOYSA-N 0 0 199.298 0.766 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)CCO 122495405 486934455 /nfs/dbraw/zinc/93/44/55/486934455.db2.gz PTQVFHDRFSSXLB-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCC(=O)N[C@H](C)CCO 122495630 486934627 /nfs/dbraw/zinc/93/46/27/486934627.db2.gz PTQVFHDRFSSXLB-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCNC(=O)N1CCOCC1 122838654 486936849 /nfs/dbraw/zinc/93/68/49/486936849.db2.gz IETNAZJZMYZCEG-UHFFFAOYSA-N 0 0 184.239 0.604 20 30 ACEDRN C=CCCNC(=O)NCC 122837750 486937085 /nfs/dbraw/zinc/93/70/85/486937085.db2.gz QOWCTEZQQCJZBM-UHFFFAOYSA-N 0 0 142.202 0.882 20 30 ACEDRN C=CCCC(=O)NCCCCC(N)=O 678482690 486937253 /nfs/dbraw/zinc/93/72/53/486937253.db2.gz LNHXPOITELSESD-UHFFFAOYSA-N 0 0 198.266 0.724 20 30 ACEDRN C=CCN(C(=O)NCCOC)C1CC1 678479761 486937485 /nfs/dbraw/zinc/93/74/85/486937485.db2.gz XLBISYWVGIHTTL-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCN(C(=O)CNC(C)=O)C1CC1 678495762 486938355 /nfs/dbraw/zinc/93/83/55/486938355.db2.gz ARVWMKDXLJOQSS-UHFFFAOYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCN(Cc1ncnn1C)C1CC1 678537230 486939415 /nfs/dbraw/zinc/93/94/15/486939415.db2.gz SOSHCZNTBGHXGJ-UHFFFAOYSA-N 0 0 192.266 0.966 20 30 ACEDRN C=CCNC(=O)CN(CC=C)C1CC1 678537243 486939577 /nfs/dbraw/zinc/93/95/77/486939577.db2.gz UKWGRGJFWQWYQL-UHFFFAOYSA-N 0 0 194.278 0.939 20 30 ACEDRN C=CCN(Cc1nnnn1C)C1CC1 678537224 486939821 /nfs/dbraw/zinc/93/98/21/486939821.db2.gz RSQZVPJBKRWAJC-UHFFFAOYSA-N 0 0 193.254 0.361 20 30 ACEDRN C=CCN(Cc1nncn1C)C1CC1 678537276 486939905 /nfs/dbraw/zinc/93/99/05/486939905.db2.gz ZJLYBGPLGBFIDR-UHFFFAOYSA-N 0 0 192.266 0.966 20 30 ACEDRN C=C(CC)CN1CCO[C@@H](C(N)=O)C1 678623249 486940313 /nfs/dbraw/zinc/94/03/13/486940313.db2.gz DOPZPPQSGDKEMG-SECBINFHSA-N 0 0 198.266 0.139 20 30 ACEDRN C=C(CC)CN1CCO[C@H](C(N)=O)C1 678623250 486940760 /nfs/dbraw/zinc/94/07/60/486940760.db2.gz DOPZPPQSGDKEMG-VIFPVBQESA-N 0 0 198.266 0.139 20 30 ACEDRN C=C(C)C[N@@H+](CC)Cc1n[nH]c(=O)[n-]1 678714458 486943520 /nfs/dbraw/zinc/94/35/20/486943520.db2.gz BZOXOJNIYKAAFV-UHFFFAOYSA-N 0 0 196.254 0.908 20 30 ACEDRN C=CCN(CC=C)C(=O)NC 135925679 486944393 /nfs/dbraw/zinc/94/43/93/486944393.db2.gz WDEHHMWWDVXIJA-UHFFFAOYSA-N 0 0 154.213 1.000 20 30 ACEDRN C=CCNC(=O)CN1CCC=C(F)C1 678714987 486945018 /nfs/dbraw/zinc/94/50/18/486945018.db2.gz YSMUCWDEJKXTPB-UHFFFAOYSA-N 0 0 198.241 0.848 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)[C@@H]1C[C@H]1C 678800593 486945521 /nfs/dbraw/zinc/94/55/21/486945521.db2.gz JNYPWPRBFNKGJT-KXUCPTDWSA-N 0 0 197.278 0.943 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)[C@H]1C[C@H]1C 678800595 486945601 /nfs/dbraw/zinc/94/56/01/486945601.db2.gz JNYPWPRBFNKGJT-UTLUCORTSA-N 0 0 197.278 0.943 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)[C@H]1C[C@@H]1C 678800592 486945944 /nfs/dbraw/zinc/94/59/44/486945944.db2.gz JNYPWPRBFNKGJT-GUBZILKMSA-N 0 0 197.278 0.943 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)[C@@H]1C[C@@H]1C 678800594 486946102 /nfs/dbraw/zinc/94/61/02/486946102.db2.gz JNYPWPRBFNKGJT-LPEHRKFASA-N 0 0 197.278 0.943 20 30 ACEDRN C=CCn1cc(CCCO)nn1 137229866 486946371 /nfs/dbraw/zinc/94/63/71/486946371.db2.gz ZBWUDDRVBJYOII-UHFFFAOYSA-N 0 0 167.212 0.389 20 30 ACEDRN C=CCNC(=O)c1ccn(CC)n1 138381534 486946410 /nfs/dbraw/zinc/94/64/10/486946410.db2.gz SHKVWGUIYAQIKY-UHFFFAOYSA-N 0 0 179.223 0.819 20 30 ACEDRN COCC#CCN1C(=O)C[C@H](C)C1=O 678823157 486946814 /nfs/dbraw/zinc/94/68/14/486946814.db2.gz OTWBKQWQPJUPNR-QMMMGPOBSA-N 0 0 195.218 0.031 20 30 ACEDRN COCC#CCN1C(=O)C[C@@H](C)C1=O 678823156 486947259 /nfs/dbraw/zinc/94/72/59/486947259.db2.gz OTWBKQWQPJUPNR-MRVPVSSYSA-N 0 0 195.218 0.031 20 30 ACEDRN CC#CCNC(=O)COCCCOC 678862401 486948512 /nfs/dbraw/zinc/94/85/12/486948512.db2.gz ADASNOHMLDDAHM-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC 142416112 486949125 /nfs/dbraw/zinc/94/91/25/486949125.db2.gz NWENUFXEBFMQMZ-SSDOTTSWSA-N 0 0 143.186 0.060 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC 142416302 486949244 /nfs/dbraw/zinc/94/92/44/486949244.db2.gz NWENUFXEBFMQMZ-ZETCQYMHSA-N 0 0 143.186 0.060 20 30 ACEDRN COCC#CCN1CCC(F)(F)C1 678974965 486950691 /nfs/dbraw/zinc/95/06/91/486950691.db2.gz JZDQXYMFCTZFKY-UHFFFAOYSA-N 0 0 189.205 0.977 20 30 ACEDRN CC#CCN1C(=O)N[C@H](CCC)C1=O 679141180 486951492 /nfs/dbraw/zinc/95/14/92/486951492.db2.gz PIRXZWZHVGKMPZ-MRVPVSSYSA-N 0 0 194.234 0.730 20 30 ACEDRN C=CCOCC(=O)N1CC(C)(OC)C1 679115730 486951590 /nfs/dbraw/zinc/95/15/90/486951590.db2.gz ZJFCBVSAKPMISN-UHFFFAOYSA-N 0 0 199.250 0.436 20 30 ACEDRN CC#CCN1C(=O)N[C@@H](CCC)C1=O 679141182 486951611 /nfs/dbraw/zinc/95/16/11/486951611.db2.gz PIRXZWZHVGKMPZ-QMMMGPOBSA-N 0 0 194.234 0.730 20 30 ACEDRN COCC#CCn1ccnc1C 679010218 486951647 /nfs/dbraw/zinc/95/16/47/486951647.db2.gz UOBZYSCZLPJHPC-UHFFFAOYSA-N 0 0 164.208 0.841 20 30 ACEDRN C=CCNC(=O)CNC(=O)C1(C)CC1 679119793 486951661 /nfs/dbraw/zinc/95/16/61/486951661.db2.gz PFCNSRRIVAWBGG-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCNC(=O)CNC(=O)CC1CC1 679119577 486951789 /nfs/dbraw/zinc/95/17/89/486951789.db2.gz KCQRRLLYDVMHFE-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCC(=O)NCC(=O)NCC=C 679120005 486951795 /nfs/dbraw/zinc/95/17/95/486951795.db2.gz YOKTUQHDDMVSKH-UHFFFAOYSA-N 0 0 196.250 0.371 20 30 ACEDRN C=CCCC(=O)N(C)Cc1ncon1 679169531 486952685 /nfs/dbraw/zinc/95/26/85/486952685.db2.gz UECKZVQQPQCCRF-UHFFFAOYSA-N 0 0 195.222 0.994 20 30 ACEDRN C=CCN(CCC#N)C(C)=O 146794088 486953083 /nfs/dbraw/zinc/95/30/83/486953083.db2.gz PLIFOIPEGYCFEE-UHFFFAOYSA-N 0 0 152.197 0.935 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H](C)NC(C)=O 679204564 486953087 /nfs/dbraw/zinc/95/30/87/486953087.db2.gz JKUGJHUYGIARSN-QMMMGPOBSA-N 0 0 198.266 0.546 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H](C)NC(C)=O 679204553 486953527 /nfs/dbraw/zinc/95/35/27/486953527.db2.gz JKUGJHUYGIARSN-MRVPVSSYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=C(C)CN(C)C(=O)Cn1cncn1 679204578 486953589 /nfs/dbraw/zinc/95/35/89/486953589.db2.gz KBMJYYANGJPYSG-UHFFFAOYSA-N 0 0 194.238 0.313 20 30 ACEDRN C=C(C)CN(C)C(=O)C(=O)NC1CC1 679201798 486953615 /nfs/dbraw/zinc/95/36/15/486953615.db2.gz FKKZHAKBVAESRP-UHFFFAOYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCNC(=O)N(C)C 147215512 486953838 /nfs/dbraw/zinc/95/38/38/486953838.db2.gz ROVVUYJAJMCMKS-UHFFFAOYSA-N 0 0 142.202 0.834 20 30 ACEDRN C=C(C)CN(C)Cc1nncn1C 679218404 486954972 /nfs/dbraw/zinc/95/49/72/486954972.db2.gz LTAMGWFFMPWAQL-UHFFFAOYSA-N 0 0 180.255 0.823 20 30 ACEDRN C=C(C)CN(C)C(=O)Cc1cc[nH]n1 679243719 486955556 /nfs/dbraw/zinc/95/55/56/486955556.db2.gz ACGLMHCNPFXUAA-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C=C(C)CN(C)C(=O)C1(C(N)=O)CC1 679245083 486955687 /nfs/dbraw/zinc/95/56/87/486955687.db2.gz IKYVRXGJQOWSJS-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H](C)NC(N)=O 679246271 486955724 /nfs/dbraw/zinc/95/57/24/486955724.db2.gz YOZXZEYNFLXTDN-ZETCQYMHSA-N 0 0 199.254 0.078 20 30 ACEDRN C=C(C)CN(C)C(=O)CCNC(N)=O 679245537 486955774 /nfs/dbraw/zinc/95/57/74/486955774.db2.gz NIKIZNRZKHUKDY-UHFFFAOYSA-N 0 0 199.254 0.079 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC(F)F 147749614 486956821 /nfs/dbraw/zinc/95/68/21/486956821.db2.gz OVEJSJSFRHGJIJ-YFKPBYRVSA-N 0 0 176.166 0.917 20 30 ACEDRN N#CCC(=O)NCC(F)F 147747668 486956901 /nfs/dbraw/zinc/95/69/01/486956901.db2.gz VFKQJGGRMGCVBO-UHFFFAOYSA-N 0 0 148.112 0.281 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC(F)F 147749830 486957134 /nfs/dbraw/zinc/95/71/34/486957134.db2.gz OVEJSJSFRHGJIJ-RXMQYKEDSA-N 0 0 176.166 0.917 20 30 ACEDRN CC#CCNC(=O)N[C@H](CO)C(C)C 679306419 486957139 /nfs/dbraw/zinc/95/71/39/486957139.db2.gz SLQQAWKOKIZTNO-SECBINFHSA-N 0 0 198.266 0.326 20 30 ACEDRN C=CCN(C)Cc1noc(C)n1 679368480 486961476 /nfs/dbraw/zinc/96/14/76/486961476.db2.gz MNOBQWNLYHJGMW-UHFFFAOYSA-N 0 0 167.212 0.996 20 30 ACEDRN CC#CCCNC(=O)[C@@H](C)NC(C)=O 679403654 486962023 /nfs/dbraw/zinc/96/20/23/486962023.db2.gz REANAZGTBISXTQ-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCNC(=O)Cc1ccncc1 679445588 486962166 /nfs/dbraw/zinc/96/21/66/486962166.db2.gz SUXVYJJQGVNAME-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN CC#CCCNC(=O)c1cc(C)n[nH]1 679383822 486962267 /nfs/dbraw/zinc/96/22/67/486962267.db2.gz YTLUREPFJAGBAP-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN CC#CCCNC(=O)c1cnc(C)[nH]1 679383060 486962350 /nfs/dbraw/zinc/96/23/50/486962350.db2.gz ORYQIYCUNXDLEY-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN CC#CCCNC(=O)[C@H](C)NC(C)=O 679403655 486962481 /nfs/dbraw/zinc/96/24/81/486962481.db2.gz REANAZGTBISXTQ-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCN(CCCCC)CC(N)=O 679538276 486964342 /nfs/dbraw/zinc/96/43/42/486964342.db2.gz LKTOLNZSZJQNAU-UHFFFAOYSA-N 0 0 196.294 0.987 20 30 ACEDRN CC#CCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 679571955 486965469 /nfs/dbraw/zinc/96/54/69/486965469.db2.gz LKNXABMPFMXTNG-OPRDCNLKSA-N 0 0 193.246 0.551 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CSCN1 157646162 486966086 /nfs/dbraw/zinc/96/60/86/486966086.db2.gz QJVGROMQXIVXCN-BQBZGAKWSA-N 0 0 186.280 0.340 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CSCN1 157646308 486966145 /nfs/dbraw/zinc/96/61/45/486966145.db2.gz QJVGROMQXIVXCN-RQJHMYQMSA-N 0 0 186.280 0.340 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CC(=O)NCC 679636195 486966222 /nfs/dbraw/zinc/96/62/22/486966222.db2.gz RFSSTQQRJRQXCA-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CC[C@H](C)NC(=O)CC(=O)NCC 679636196 486966352 /nfs/dbraw/zinc/96/63/52/486966352.db2.gz RFSSTQQRJRQXCA-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCC(=O)Cn1cnn(C)c1=O 679707400 486966671 /nfs/dbraw/zinc/96/66/71/486966671.db2.gz RMTIXXGZQMDOBV-UHFFFAOYSA-N 0 0 195.222 0.117 20 30 ACEDRN C=C(C)CN(C)C(=O)CC(=O)NCC 679643535 486966689 /nfs/dbraw/zinc/96/66/89/486966689.db2.gz GNBCUODBSMECPV-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1ccn(C)n1 679846805 486968222 /nfs/dbraw/zinc/96/82/22/486968222.db2.gz FESRHYQYKFZISW-QMMMGPOBSA-N 0 0 193.250 0.653 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1ccn(C)n1 679846804 486968258 /nfs/dbraw/zinc/96/82/58/486968258.db2.gz FESRHYQYKFZISW-MRVPVSSYSA-N 0 0 193.250 0.653 20 30 ACEDRN C=C(C)CN1CCOC[C@H]1CO 159263116 486971950 /nfs/dbraw/zinc/97/19/50/486971950.db2.gz MPRBSDSHVWTIJN-SECBINFHSA-N 0 0 171.240 0.256 20 30 ACEDRN C=C(CC)CN1CCOC[C@H]1CO 159286442 486973201 /nfs/dbraw/zinc/97/32/01/486973201.db2.gz MDJZLPQYZSDVPT-SNVBAGLBSA-N 0 0 185.267 0.646 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@@H]1CCOC1 159427584 486973529 /nfs/dbraw/zinc/97/35/29/486973529.db2.gz FXAFVLYLQDXWAE-HTQZYQBOSA-N 0 0 184.239 0.649 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H]1CCOC1 159427453 486973799 /nfs/dbraw/zinc/97/37/99/486973799.db2.gz FXAFVLYLQDXWAE-JGVFFNPUSA-N 0 0 184.239 0.649 20 30 ACEDRN C=CCCC(=O)NCCn1ccnn1 679855598 486974189 /nfs/dbraw/zinc/97/41/89/486974189.db2.gz KUIKBCNZULIXLF-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN C=CCCNS(=O)(=O)NCC 160462237 486974497 /nfs/dbraw/zinc/97/44/97/486974497.db2.gz PPQTXLIHDNEEQN-UHFFFAOYSA-N 0 0 178.257 0.006 20 30 ACEDRN C=CCCNS(=O)(=O)NCCC 160462953 486974647 /nfs/dbraw/zinc/97/46/47/486974647.db2.gz WGCWZJJTJMPLKO-UHFFFAOYSA-N 0 0 192.284 0.397 20 30 ACEDRN C=CCCNS(=O)(=O)NC1CC1 160462813 486974898 /nfs/dbraw/zinc/97/48/98/486974898.db2.gz ROSHUROHIHQLSN-UHFFFAOYSA-N 0 0 190.268 0.149 20 30 ACEDRN C=CCCNS(=O)(=O)NC(C)C 160462356 486975130 /nfs/dbraw/zinc/97/51/30/486975130.db2.gz HVYFXAPKPSFKEZ-UHFFFAOYSA-N 0 0 192.284 0.395 20 30 ACEDRN CC#CCNC(=O)Cc1ccn(C)n1 679899713 486977003 /nfs/dbraw/zinc/97/70/03/486977003.db2.gz CZWQGOAFVBTATD-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN C=C(C)CNC(=O)c1cnn(C)c1 160670957 486977401 /nfs/dbraw/zinc/97/74/01/486977401.db2.gz MZPZXLSAEIFEKK-UHFFFAOYSA-N 0 0 179.223 0.726 20 30 ACEDRN C=C(C)CNC(=O)c1ccn[nH]1 160671108 486977792 /nfs/dbraw/zinc/97/77/92/486977792.db2.gz YAVUDEOLOUMRSE-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN CC(C)(C#N)C(=O)NCC(=O)C1CC1 680001631 486977942 /nfs/dbraw/zinc/97/79/42/486977942.db2.gz OXWXRQNHEWRTFJ-UHFFFAOYSA-N 0 0 194.234 0.631 20 30 ACEDRN C=CCOCC(=O)NCC(=O)C1CC1 680002893 486978175 /nfs/dbraw/zinc/97/81/75/486978175.db2.gz UZWKUSAKNOXHLF-UHFFFAOYSA-N 0 0 197.234 0.284 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cc(OC)no1 680325093 486981829 /nfs/dbraw/zinc/98/18/29/486981829.db2.gz IWRSWEGFQGADFX-LURJTMIESA-N 0 0 196.206 0.988 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cc(OC)no1 680325096 486981834 /nfs/dbraw/zinc/98/18/34/486981834.db2.gz IWRSWEGFQGADFX-ZCFIWIBFSA-N 0 0 196.206 0.988 20 30 ACEDRN C=CCCNC(=O)N[C@H]1CCOC1 162412956 486982473 /nfs/dbraw/zinc/98/24/73/486982473.db2.gz BDKNQOOSFZILGY-QMMMGPOBSA-N 0 0 184.239 0.651 20 30 ACEDRN CCC(=O)NCC#CCNC(=O)CC 680339155 486982849 /nfs/dbraw/zinc/98/28/49/486982849.db2.gz CWXYCCYEXKWCSJ-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C=CCCNC(=O)N[C@@H]1CCOC1 162412834 486983147 /nfs/dbraw/zinc/98/31/47/486983147.db2.gz BDKNQOOSFZILGY-MRVPVSSYSA-N 0 0 184.239 0.651 20 30 ACEDRN C=CCNC(=O)c1coc(OCC)n1 680355678 486983172 /nfs/dbraw/zinc/98/31/72/486983172.db2.gz WRYTYXJXAYFASY-UHFFFAOYSA-N 0 0 196.206 0.989 20 30 ACEDRN C=C(C)CN(C)Cc1nc(=O)n(C)[nH]1 680388078 486983752 /nfs/dbraw/zinc/98/37/52/486983752.db2.gz MHXPDADJQZLOPI-UHFFFAOYSA-N 0 0 196.254 0.116 20 30 ACEDRN CC#CCNC(=O)NCCOC(C)C 680387790 486984451 /nfs/dbraw/zinc/98/44/51/486984451.db2.gz CCDHHXGJPHZLNO-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCCC(=O)N=c1nc(C)[nH]n1C 680414216 486984934 /nfs/dbraw/zinc/98/49/34/486984934.db2.gz CCZGCDVWISYOTN-UHFFFAOYSA-N 0 0 194.238 0.450 20 30 ACEDRN C=CCCC(=O)NC(C)(C)CC(N)=O 680421477 486985408 /nfs/dbraw/zinc/98/54/08/486985408.db2.gz KZGNBWGGXMPAPU-UHFFFAOYSA-N 0 0 198.266 0.723 20 30 ACEDRN C=C(C)CN(C)C(=O)N[C@@H]1CCOC1 163156079 486985634 /nfs/dbraw/zinc/98/56/34/486985634.db2.gz JYOZJVGHAHMVAP-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCCNC(=O)NC[C@H](C)CO 680457658 486985890 /nfs/dbraw/zinc/98/58/90/486985890.db2.gz QQMWUJZWNHWBIM-VIFPVBQESA-N 0 0 198.266 0.327 20 30 ACEDRN CC#CCCNC(=O)C1(O)CCCC1 680456975 486985908 /nfs/dbraw/zinc/98/59/08/486985908.db2.gz ZDWOCBXOVUNYKK-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1C[C@H]1OCC 680456646 486985924 /nfs/dbraw/zinc/98/59/24/486985924.db2.gz JUKVOUNYECMRQW-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)Cc1cc[nH]n1 680456531 486985995 /nfs/dbraw/zinc/98/59/95/486985995.db2.gz BSLXIAOZZYEKAT-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1C[C@@H]1OCC 680456649 486986015 /nfs/dbraw/zinc/98/60/15/486986015.db2.gz JUKVOUNYECMRQW-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@H]1C[C@@H]1OCC 680456647 486986031 /nfs/dbraw/zinc/98/60/31/486986031.db2.gz JUKVOUNYECMRQW-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)CC(=O)NCC 680456511 486986040 /nfs/dbraw/zinc/98/60/40/486986040.db2.gz AUTYNNJZVPXEIW-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN CC#CCCNC(=O)COCC1CC1 680457122 486986112 /nfs/dbraw/zinc/98/61/12/486986112.db2.gz LADOTORKMNIOIX-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCNC(=O)[C@@]1(C)CCOC1 680456614 486986208 /nfs/dbraw/zinc/98/62/08/486986208.db2.gz HXFZCOOGOHUHSR-NSHDSACASA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCNC(=O)[C@H]1C[C@H]1OCC 680456648 486986237 /nfs/dbraw/zinc/98/62/37/486986237.db2.gz JUKVOUNYECMRQW-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)NC[C@@H](C)CO 680457657 486986242 /nfs/dbraw/zinc/98/62/42/486986242.db2.gz QQMWUJZWNHWBIM-SECBINFHSA-N 0 0 198.266 0.327 20 30 ACEDRN CC#CCCNC(=O)[C@]1(C)CCOC1 680456613 486986273 /nfs/dbraw/zinc/98/62/73/486986273.db2.gz HXFZCOOGOHUHSR-LLVKDONJSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCNC(=O)C1(COC)CC1 680456774 486986415 /nfs/dbraw/zinc/98/64/15/486986415.db2.gz GHJSGBYBHWMJJJ-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN COCC#CCn1cc(CCO)cn1 680524466 486986856 /nfs/dbraw/zinc/98/68/56/486986856.db2.gz YQJZHQWTXCPFDH-UHFFFAOYSA-N 0 0 194.234 0.068 20 30 ACEDRN C=CCOCC(=O)NCc1ccno1 680510986 486987392 /nfs/dbraw/zinc/98/73/92/486987392.db2.gz RJEPCJHFYIPPMO-UHFFFAOYSA-N 0 0 196.206 0.493 20 30 ACEDRN C=CCNC(=O)c1coc(C(N)=O)c1 680531276 486987950 /nfs/dbraw/zinc/98/79/50/486987950.db2.gz NJWUAXZSHVWJBR-UHFFFAOYSA-N 0 0 194.190 0.294 20 30 ACEDRN C=CCOCC(=O)N(C)C1CC(O)C1 680598581 486988898 /nfs/dbraw/zinc/98/88/98/486988898.db2.gz HXHHUJORUVNTQQ-UHFFFAOYSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCCC(=O)NCC(F)(F)CN 164880842 486989734 /nfs/dbraw/zinc/98/97/34/486989734.db2.gz DTPIDKDXVQNWNS-UHFFFAOYSA-N 0 0 192.209 0.663 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C1CC(=O)C1 680828379 486994462 /nfs/dbraw/zinc/99/44/62/486994462.db2.gz ZJVKKGGMHQBRTC-QMMMGPOBSA-N 0 0 194.234 0.774 20 30 ACEDRN CC[C@H](CC#N)NC(=O)C1CC(=O)C1 680828376 486994491 /nfs/dbraw/zinc/99/44/91/486994491.db2.gz ZJVKKGGMHQBRTC-MRVPVSSYSA-N 0 0 194.234 0.774 20 30 ACEDRN CC#CCNC(=O)c1cc(OC)no1 680872260 486995308 /nfs/dbraw/zinc/99/53/08/486995308.db2.gz OUQZTLIPKGKOKG-UHFFFAOYSA-N 0 0 194.190 0.436 20 30 ACEDRN CC#CCCN1CCNC(=O)[C@H]1CC 680883875 486997227 /nfs/dbraw/zinc/99/72/27/486997227.db2.gz FISYDSNBCMCVRR-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN CC#CCCN1CCNC(=O)[C@@H]1CC 680883874 486997309 /nfs/dbraw/zinc/99/73/09/486997309.db2.gz FISYDSNBCMCVRR-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN CC#CCCN1CCO[C@@H](COC)C1 680884335 486997890 /nfs/dbraw/zinc/99/78/90/486997890.db2.gz VYYMWIJPLPAKHZ-LLVKDONJSA-N 0 0 197.278 0.747 20 30 ACEDRN CC#CCCN(C)Cc1nc[nH]n1 680884837 486998630 /nfs/dbraw/zinc/99/86/30/486998630.db2.gz ZACASSADVPJRJY-UHFFFAOYSA-N 0 0 178.239 0.650 20 30 ACEDRN CC#CCCN1CCO[C@H](COC)C1 680884341 486998696 /nfs/dbraw/zinc/99/86/96/486998696.db2.gz VYYMWIJPLPAKHZ-NSHDSACASA-N 0 0 197.278 0.747 20 30 ACEDRN C=CCOCC(=O)Nc1cnccn1 680968582 487002244 /nfs/dbraw/zinc/00/22/44/487002244.db2.gz IVDGFPNAHVKFGO-UHFFFAOYSA-N 0 0 193.206 0.618 20 30 ACEDRN CC#CCN1CCOC[C@H]1C[C@H](C)O 680992041 487002747 /nfs/dbraw/zinc/00/27/47/487002747.db2.gz YJCNEQSWEZUVPY-WDEREUQCSA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCN1CCOC[C@H]1C[C@@H](C)O 680992034 487002927 /nfs/dbraw/zinc/00/29/27/487002927.db2.gz YJCNEQSWEZUVPY-GHMZBOCLSA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCCC(=O)NCC(=O)NC 680992796 487002978 /nfs/dbraw/zinc/00/29/78/487002978.db2.gz QQYKCCZLMJRHHJ-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN CC#CCN1CCOC[C@@H]1C[C@@H](C)O 680992036 487002959 /nfs/dbraw/zinc/00/29/59/487002959.db2.gz YJCNEQSWEZUVPY-MNOVXSKESA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCCC(=O)N(C)CC(N)=O 680996013 487003004 /nfs/dbraw/zinc/00/30/04/487003004.db2.gz KUZRYPWEOYDRRF-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN CC#CCCCC(=O)N[C@H](C)C(N)=O 680992890 487003099 /nfs/dbraw/zinc/00/30/99/487003099.db2.gz ULUQTHLEQNUMNN-MRVPVSSYSA-N 0 0 196.250 0.170 20 30 ACEDRN CC#CCCCC(=O)N[C@@H](C)C(N)=O 680992892 487003128 /nfs/dbraw/zinc/00/31/28/487003128.db2.gz ULUQTHLEQNUMNN-QMMMGPOBSA-N 0 0 196.250 0.170 20 30 ACEDRN CC#CCCCC(=O)NCCC(N)=O 680996177 487003178 /nfs/dbraw/zinc/00/31/78/487003178.db2.gz PWTLVOBBRDMAAE-UHFFFAOYSA-N 0 0 196.250 0.172 20 30 ACEDRN CC#CCN1CCOC[C@@H]1C[C@H](C)O 680992039 487003225 /nfs/dbraw/zinc/00/32/25/487003225.db2.gz YJCNEQSWEZUVPY-QWRGUYRKSA-N 0 0 197.278 0.481 20 30 ACEDRN CC#CCCCC(=O)N1CC[C@@H](O)C1 681001058 487003434 /nfs/dbraw/zinc/00/34/34/487003434.db2.gz PNBLRJWLTRUTRA-SNVBAGLBSA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CCCCC(=O)NC[C@H](C)CO 681001257 487003450 /nfs/dbraw/zinc/00/34/50/487003450.db2.gz DWATWDSHUXRHEI-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN C=CCOCC(=O)Nc1cncnc1 681004134 487003638 /nfs/dbraw/zinc/00/36/38/487003638.db2.gz GDCGTJBTVBDHDM-UHFFFAOYSA-N 0 0 193.206 0.618 20 30 ACEDRN CC#CCCCC(=O)N1CC[C@H](O)C1 681001599 487003781 /nfs/dbraw/zinc/00/37/81/487003781.db2.gz PNBLRJWLTRUTRA-JTQLQIEISA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CCCCC(=O)NC[C@@H](C)CO 681001258 487003821 /nfs/dbraw/zinc/00/38/21/487003821.db2.gz DWATWDSHUXRHEI-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN C=CCCNC(=O)[C@H]([NH3+])C(C)C 168796483 487003895 /nfs/dbraw/zinc/00/38/95/487003895.db2.gz VLKSAEXGKPETFB-MRVPVSSYSA-N 0 0 170.256 0.662 20 30 ACEDRN C=CCCNC(=O)[C@@H]([NH3+])C(C)C 168786596 487003911 /nfs/dbraw/zinc/00/39/11/487003911.db2.gz VLKSAEXGKPETFB-QMMMGPOBSA-N 0 0 170.256 0.662 20 30 ACEDRN C=CCCNS(=O)(=O)CCOC 168665346 487004016 /nfs/dbraw/zinc/00/40/16/487004016.db2.gz MDBITULJTGYKIY-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN C=CCCNC(=O)[C@H](C)[NH2+]C 168792977 487004306 /nfs/dbraw/zinc/00/43/06/487004306.db2.gz XAZMSQONNKSSRY-ZETCQYMHSA-N 0 0 156.229 0.287 20 30 ACEDRN C=CCCNC(=O)[C@@H]([NH3+])CC 168794330 487004320 /nfs/dbraw/zinc/00/43/20/487004320.db2.gz TYSORWJEMODFRM-ZETCQYMHSA-N 0 0 156.229 0.416 20 30 ACEDRN C=CCCNC(=O)[C@H]([NH3+])CC 168794429 487004334 /nfs/dbraw/zinc/00/43/34/487004334.db2.gz TYSORWJEMODFRM-SSDOTTSWSA-N 0 0 156.229 0.416 20 30 ACEDRN C=CCCNS(=O)(=O)C1CC1 168662327 487004352 /nfs/dbraw/zinc/00/43/52/487004352.db2.gz RRFIJGZIDIXKSF-UHFFFAOYSA-N 0 0 175.253 0.644 20 30 ACEDRN C=CCCNC(=O)C1([NH3+])CCCC1 168792402 487004437 /nfs/dbraw/zinc/00/44/37/487004437.db2.gz FFBXZBROPJUGNU-UHFFFAOYSA-N 0 0 182.267 0.950 20 30 ACEDRN CC#CCCCC(=O)Nc1nc[nH]n1 681019630 487004572 /nfs/dbraw/zinc/00/45/72/487004572.db2.gz XZKNMIYCVVCBKX-UHFFFAOYSA-N 0 0 192.222 0.937 20 30 ACEDRN C=C(C)CN(C)c1nccc(CO)n1 681010783 487004779 /nfs/dbraw/zinc/00/47/79/487004779.db2.gz VDNZMOHDZAEHIG-UHFFFAOYSA-N 0 0 193.250 0.981 20 30 ACEDRN C=CCCNc1ccc2nnnn2n1 168870615 487005888 /nfs/dbraw/zinc/00/58/88/487005888.db2.gz HLVXDVVLZAIWTE-UHFFFAOYSA-N 0 0 190.210 0.507 20 30 ACEDRN C=CCCNC(=O)c1cnns1 168936612 487006325 /nfs/dbraw/zinc/00/63/25/487006325.db2.gz YKRJBPKOWHUOOI-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN C=CCCNc1nccn(C)c1=O 168882258 487006372 /nfs/dbraw/zinc/00/63/72/487006372.db2.gz YJCUXGLJLLGUNT-UHFFFAOYSA-N 0 0 179.223 0.768 20 30 ACEDRN C=C(C)CC[N@@H+]1CCO[C@@H](C(=O)[O-])C1 169070399 487007096 /nfs/dbraw/zinc/00/70/96/487007096.db2.gz YPWBNILAIHLSRY-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=C(C)CC[N@@H+]1CCO[C@H](C(=O)[O-])C1 169070313 487007760 /nfs/dbraw/zinc/00/77/60/487007760.db2.gz YPWBNILAIHLSRY-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCCOCC(=O)NCC(=O)CC 681062187 487007882 /nfs/dbraw/zinc/00/78/82/487007882.db2.gz SSISAFCACADPCA-UHFFFAOYSA-N 0 0 199.250 0.674 20 30 ACEDRN CCC(=O)CNC(=O)C1(C#N)CCC1 681062792 487007914 /nfs/dbraw/zinc/00/79/14/487007914.db2.gz QLRDVTJFNWARNM-UHFFFAOYSA-N 0 0 194.234 0.776 20 30 ACEDRN C=CCCC(=O)N1CC(C(=O)NC)C1 681086789 487008573 /nfs/dbraw/zinc/00/85/73/487008573.db2.gz KKJNWYBZDOYFEE-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCNC(=O)N[C@H](CO)C/C=C\C 681127445 487011387 /nfs/dbraw/zinc/01/13/87/487011387.db2.gz BNDQXASOXQVEIN-LVCFMKKZSA-N 0 0 198.266 0.799 20 30 ACEDRN C=CCNC(=O)N[C@@H](CO)C/C=C/C 681127444 487011402 /nfs/dbraw/zinc/01/14/02/487011402.db2.gz BNDQXASOXQVEIN-HYYFJVDXSA-N 0 0 198.266 0.799 20 30 ACEDRN C=CCNC(=O)N[C@@H](CO)C/C=C\C 681127443 487011477 /nfs/dbraw/zinc/01/14/77/487011477.db2.gz BNDQXASOXQVEIN-AZVKUDOFSA-N 0 0 198.266 0.799 20 30 ACEDRN C=CCNC(=O)N[C@H](CO)C/C=C/C 681127446 487011555 /nfs/dbraw/zinc/01/15/55/487011555.db2.gz BNDQXASOXQVEIN-SGRBOOSSSA-N 0 0 198.266 0.799 20 30 ACEDRN C=CCCCCNC(=O)CNC(C)=O 681145484 487011669 /nfs/dbraw/zinc/01/16/69/487011669.db2.gz OHLOTKDIAJYXCE-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCNC(=O)c1[nH]ncc1[N+](=O)[O-] 196746817 487012513 /nfs/dbraw/zinc/01/25/13/487012513.db2.gz XFTODUXQGUNCDE-UHFFFAOYSA-N 0 0 196.166 0.234 20 30 ACEDRN CC#CCCNC(=O)[C@](C)(O)C(C)C 681199094 487013451 /nfs/dbraw/zinc/01/34/51/487013451.db2.gz NYDRKHQASIKQRR-LLVKDONJSA-N 0 0 197.278 0.923 20 30 ACEDRN C=CCNC(=O)C1CC(=O)C1 197299170 487013471 /nfs/dbraw/zinc/01/34/71/487013471.db2.gz IUZUDFRWZWJODG-UHFFFAOYSA-N 0 0 153.181 0.268 20 30 ACEDRN CC#CCCNC(=O)[C@@](C)(O)C(C)C 681199095 487013479 /nfs/dbraw/zinc/01/34/79/487013479.db2.gz NYDRKHQASIKQRR-NSHDSACASA-N 0 0 197.278 0.923 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCN(C)C1=O 681309762 487018412 /nfs/dbraw/zinc/01/84/12/487018412.db2.gz QOZBSQJIZFPSME-HTQZYQBOSA-N 0 0 196.250 0.155 20 30 ACEDRN CC(=O)CCCC(=O)NC1(C#N)CC1 681276040 487017518 /nfs/dbraw/zinc/01/75/18/487017518.db2.gz GJVQHGYSVKYTSF-UHFFFAOYSA-N 0 0 194.234 0.918 20 30 ACEDRN C=CCCC(=O)NCC(=O)N(C)CC 681315278 487017869 /nfs/dbraw/zinc/01/78/69/487017869.db2.gz CZWINKIUVAILNA-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN CC#CCNC(=O)NCCC(C)(C)O 681323786 487018280 /nfs/dbraw/zinc/01/82/80/487018280.db2.gz VZIFJLVIDQQUPK-UHFFFAOYSA-N 0 0 198.266 0.470 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCN(C)C1=O 681309765 487018342 /nfs/dbraw/zinc/01/83/42/487018342.db2.gz QOZBSQJIZFPSME-YUMQZZPRSA-N 0 0 196.250 0.155 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCN(C)C1=O 681309764 487018348 /nfs/dbraw/zinc/01/83/48/487018348.db2.gz QOZBSQJIZFPSME-SFYZADRCSA-N 0 0 196.250 0.155 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCN(C)C1=O 681309763 487018391 /nfs/dbraw/zinc/01/83/91/487018391.db2.gz QOZBSQJIZFPSME-JGVFFNPUSA-N 0 0 196.250 0.155 20 30 ACEDRN CC#CCNC(=O)c1coc(CC)n1 681331590 487018436 /nfs/dbraw/zinc/01/84/36/487018436.db2.gz OLEUDGFDDUUBRP-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CC#CCCNC(=O)N[C@H](C)COC 681355158 487018913 /nfs/dbraw/zinc/01/89/13/487018913.db2.gz PFLNSFSSESPDLA-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCCNC(=O)NCCCOC 681354775 487019255 /nfs/dbraw/zinc/01/92/55/487019255.db2.gz IXRDXHAHXLRNGN-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN C=CCNC(=O)c1noc(COC)n1 681370081 487019600 /nfs/dbraw/zinc/01/96/00/487019600.db2.gz IHZOQOODBHLCAB-UHFFFAOYSA-N 0 0 197.194 0.132 20 30 ACEDRN CC#CCNC(=O)c1ccnn1CC 681384377 487020034 /nfs/dbraw/zinc/02/00/34/487020034.db2.gz QIRYFBZNZUBTIM-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN CC#CCCNC(=O)N[C@@H](C)CCO 681521487 487025300 /nfs/dbraw/zinc/02/53/00/487025300.db2.gz LKTVMKQUTUPWQS-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CCCNC(=O)NCCOCC 681508295 487025346 /nfs/dbraw/zinc/02/53/46/487025346.db2.gz DHQHRMSMZUIDIY-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN CC#CCCNC(=O)N(CC)CCO 681538577 487025587 /nfs/dbraw/zinc/02/55/87/487025587.db2.gz BGRFDQOOTFYXJV-UHFFFAOYSA-N 0 0 198.266 0.424 20 30 ACEDRN CC#CCCNC(=O)NCC[C@H](C)O 681538655 487025598 /nfs/dbraw/zinc/02/55/98/487025598.db2.gz KGAYPWAPCSADAU-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CCCNC(=O)N[C@H](C)CCO 681521486 487025640 /nfs/dbraw/zinc/02/56/40/487025640.db2.gz LKTVMKQUTUPWQS-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CCCNC(=O)NCC(C)(C)O 681538602 487025687 /nfs/dbraw/zinc/02/56/87/487025687.db2.gz FOMCUQFSTXPYDX-UHFFFAOYSA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CCCNC(=O)N[C@H](CC)CO 681538762 487025773 /nfs/dbraw/zinc/02/57/73/487025773.db2.gz UYKUEYTUBUQXEZ-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CCCNC(=O)N(C)CCOC 681538398 487025792 /nfs/dbraw/zinc/02/57/92/487025792.db2.gz PFXRYGPJGNQHPJ-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN CC#CCCNC(=O)N[C@@H](CC)CO 681543694 487026232 /nfs/dbraw/zinc/02/62/32/487026232.db2.gz UYKUEYTUBUQXEZ-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CCCNC(=O)N(C)C[C@H](C)O 681544599 487026360 /nfs/dbraw/zinc/02/63/60/487026360.db2.gz YTCYULNTZXDRTQ-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN CC#CCNC(=O)Nc1ccn(C)n1 681549591 487026429 /nfs/dbraw/zinc/02/64/29/487026429.db2.gz LPXXMABTKLNXBE-UHFFFAOYSA-N 0 0 192.222 0.565 20 30 ACEDRN CCC(=O)COc1cnc(C#N)nc1 681650162 487028232 /nfs/dbraw/zinc/02/82/32/487028232.db2.gz FTCYZYIAJOMHPL-UHFFFAOYSA-N 0 0 191.190 0.706 20 30 ACEDRN C=CCN(C)C(=O)NCc1cc[nH]n1 681655753 487028519 /nfs/dbraw/zinc/02/85/19/487028519.db2.gz YZBZIDBTAQSVBU-UHFFFAOYSA-N 0 0 194.238 0.737 20 30 ACEDRN C=CCN(C)c1ccc2nnnn2n1 681670579 487029227 /nfs/dbraw/zinc/02/92/27/487029227.db2.gz JQTKACLBZUXUNF-UHFFFAOYSA-N 0 0 190.210 0.142 20 30 ACEDRN C=C(C)CNC(=O)NCc1cc[nH]n1 681660107 487029300 /nfs/dbraw/zinc/02/93/00/487029300.db2.gz MHJMFHOGKWEETR-UHFFFAOYSA-N 0 0 194.238 0.785 20 30 ACEDRN C=CCN(C)c1ncnc2n[nH]cc12 681670581 487029332 /nfs/dbraw/zinc/02/93/32/487029332.db2.gz JVANAGMILMZBKV-UHFFFAOYSA-N 0 0 189.222 0.975 20 30 ACEDRN C=CCN(C)c1nccn(CC)c1=O 681670981 487029346 /nfs/dbraw/zinc/02/93/46/487029346.db2.gz RYTGZXALTSKHJZ-UHFFFAOYSA-N 0 0 193.250 0.885 20 30 ACEDRN C=C(C)CNC(=O)CNC(=O)C1CC1 681674597 487030035 /nfs/dbraw/zinc/03/00/35/487030035.db2.gz MHYQKFMAAAOQRV-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCN(C)C(=O)Cc1ccn(C)n1 681674459 487030058 /nfs/dbraw/zinc/03/00/58/487030058.db2.gz NKXIGGKKQVJWLF-UHFFFAOYSA-N 0 0 193.250 0.607 20 30 ACEDRN C=CCN(C)C(=O)CCn1ccnn1 681674957 487030095 /nfs/dbraw/zinc/03/00/95/487030095.db2.gz WXJXQESRAKDLPF-UHFFFAOYSA-N 0 0 194.238 0.313 20 30 ACEDRN C=CCN(C)C(=O)Cc1cnn(C)c1 681674882 487030139 /nfs/dbraw/zinc/03/01/39/487030139.db2.gz VVZBRKKNWCKEIR-UHFFFAOYSA-N 0 0 193.250 0.607 20 30 ACEDRN C=CCN(C)C(=O)CN1CCCC1=O 681674266 487030181 /nfs/dbraw/zinc/03/01/81/487030181.db2.gz JBQXMPYCKDFWFV-UHFFFAOYSA-N 0 0 196.250 0.253 20 30 ACEDRN C=CCN(C)C(=O)C(C)(C)NC(C)=O 681674595 487030197 /nfs/dbraw/zinc/03/01/97/487030197.db2.gz MEPJXXUDGWJPCS-UHFFFAOYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCN(C)C(=O)Cn1cc(C)cn1 681674568 487030200 /nfs/dbraw/zinc/03/02/00/487030200.db2.gz QMKGPOKVYQVWOO-UHFFFAOYSA-N 0 0 193.250 0.836 20 30 ACEDRN C=CCN(C)Cc1nncn1C 681695869 487030852 /nfs/dbraw/zinc/03/08/52/487030852.db2.gz MNYXZNZHLWZRJN-UHFFFAOYSA-N 0 0 166.228 0.433 20 30 ACEDRN C=CCN(C)Cc1nc(C)no1 681695873 487031043 /nfs/dbraw/zinc/03/10/43/487031043.db2.gz MPORRNRKFHYXHE-UHFFFAOYSA-N 0 0 167.212 0.996 20 30 ACEDRN C=C(C)CNC(=O)Cc1cnn(C)c1 681675177 487031029 /nfs/dbraw/zinc/03/10/29/487031029.db2.gz YDUCTWPUHRAHHO-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCN(C)C(=O)c1nnn(C)c1C 681675057 487031283 /nfs/dbraw/zinc/03/12/83/487031283.db2.gz XXLWRMUOFUOZKZ-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN C=CCN(C)C(=O)c1cc(OC)no1 681675093 487031292 /nfs/dbraw/zinc/03/12/92/487031292.db2.gz ZLFATUPILFMIIT-UHFFFAOYSA-N 0 0 196.206 0.941 20 30 ACEDRN C=CCN(C)C(=O)CCn1ccnc1 681675056 487031408 /nfs/dbraw/zinc/03/14/08/487031408.db2.gz XUMOLLSNUFIPCD-UHFFFAOYSA-N 0 0 193.250 0.918 20 30 ACEDRN C=CCN(C)Cc1cn(C)nn1 681696709 487032283 /nfs/dbraw/zinc/03/22/83/487032283.db2.gz LZSHIXVNKUCNEF-UHFFFAOYSA-N 0 0 166.228 0.433 20 30 ACEDRN C=CCN(C)Cc1nc(COC)no1 681696864 487032402 /nfs/dbraw/zinc/03/24/02/487032402.db2.gz VNQZEXDNIOAILP-UHFFFAOYSA-N 0 0 197.238 0.834 20 30 ACEDRN C=CCN(C)Cc1cc(=O)c(O)co1 681696597 487032416 /nfs/dbraw/zinc/03/24/16/487032416.db2.gz IGROCEOTURGWIC-UHFFFAOYSA-N 0 0 195.218 0.963 20 30 ACEDRN C=CCN(C)Cc1nnc(C)o1 681696166 487032487 /nfs/dbraw/zinc/03/24/87/487032487.db2.gz SCAQOTSIJSIKMZ-UHFFFAOYSA-N 0 0 167.212 0.996 20 30 ACEDRN C=CCN(C)CC(=O)Nc1ccon1 681696714 487032767 /nfs/dbraw/zinc/03/27/67/487032767.db2.gz MILLITUJRJJBEO-UHFFFAOYSA-N 0 0 195.222 0.731 20 30 ACEDRN C=CCN(C)Cc1nnnn1C1CC1 681696950 487033818 /nfs/dbraw/zinc/03/38/18/487033818.db2.gz YMHPQIYBICURBC-UHFFFAOYSA-N 0 0 193.254 0.626 20 30 ACEDRN C=CCNC(=O)COCC(F)(F)F 222597126 487033930 /nfs/dbraw/zinc/03/39/30/487033930.db2.gz GONQDRZDACTSTL-UHFFFAOYSA-N 0 0 197.156 0.868 20 30 ACEDRN CC#CCCN1CCN(C)C(=O)[C@H]1C 681707835 487034209 /nfs/dbraw/zinc/03/42/09/487034209.db2.gz QZRBCYNWXWQCMK-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CCCN1CCN(C)C(=O)[C@@H]1C 681707832 487034287 /nfs/dbraw/zinc/03/42/87/487034287.db2.gz QZRBCYNWXWQCMK-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN C=CCN(C)C(=O)Cc1cc(C)n[nH]1 681743260 487035900 /nfs/dbraw/zinc/03/59/00/487035900.db2.gz INOKXJQDHJOAKJ-UHFFFAOYSA-N 0 0 193.250 0.905 20 30 ACEDRN C=C(C)CNC(=O)C(C)(C)NC(C)=O 681743726 487035991 /nfs/dbraw/zinc/03/59/91/487035991.db2.gz LJGUKONWURAXKJ-UHFFFAOYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCOCC(=O)N1CCC[C@H]1CO 681740719 487036032 /nfs/dbraw/zinc/03/60/32/487036032.db2.gz XJPWKKWDIDKEPQ-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C=C(C)CNC(=O)[C@H](C)NC(=O)CC 681743584 487036147 /nfs/dbraw/zinc/03/61/47/487036147.db2.gz IAJHSFFZBFHFAK-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCN(C)C(=O)CNC(=O)C1CC1 681743080 487036253 /nfs/dbraw/zinc/03/62/53/487036253.db2.gz DORKRFGWMYYKKP-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)CCn1cncn1 681743710 487036590 /nfs/dbraw/zinc/03/65/90/487036590.db2.gz IWMZHLXZNWQYHR-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN C=C(C)CNC(=O)Cc1cc(C)[nH]n1 681743730 487036656 /nfs/dbraw/zinc/03/66/56/487036656.db2.gz MDFNSZAGUXXSCB-UHFFFAOYSA-N 0 0 193.250 0.953 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](C)NC(=O)CC 681743583 487036812 /nfs/dbraw/zinc/03/68/12/487036812.db2.gz IAJHSFFZBFHFAK-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=C(C)CNC(=O)CCC(=O)NCC 681748341 487037147 /nfs/dbraw/zinc/03/71/47/487037147.db2.gz QVGYXVSAIJRZQY-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCN(C)C(=O)[C@H](C)NC(=O)CC 681743828 487037178 /nfs/dbraw/zinc/03/71/78/487037178.db2.gz VGBOAKTTWBULFE-QMMMGPOBSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCN(C)C1=O 681750216 487037195 /nfs/dbraw/zinc/03/71/95/487037195.db2.gz YLHKVBMRSQYHAO-MRVPVSSYSA-N 0 0 196.250 0.109 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCN(C)C1=O 681750217 487037257 /nfs/dbraw/zinc/03/72/57/487037257.db2.gz YLHKVBMRSQYHAO-QMMMGPOBSA-N 0 0 196.250 0.109 20 30 ACEDRN C=C(C)CNC(=O)C1(C(N)=O)CCC1 681748673 487037294 /nfs/dbraw/zinc/03/72/94/487037294.db2.gz ZEJSFJPGOARBNP-UHFFFAOYSA-N 0 0 196.250 0.334 20 30 ACEDRN C=CCN(C)C(=O)C1(C(N)=O)CCC1 681749893 487037318 /nfs/dbraw/zinc/03/73/18/487037318.db2.gz UXEPXJXCUSOCIB-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=CCN(C)C(=O)CCC(=O)NCC 681749346 487037343 /nfs/dbraw/zinc/03/73/43/487037343.db2.gz OTHMHZRJUGDETG-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=C(C)CNC(=O)C1(C(=O)NC)CC1 681744122 487037349 /nfs/dbraw/zinc/03/73/49/487037349.db2.gz ZUMFMYJJGDHPNI-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](C)NC(=O)CC 681743826 487037374 /nfs/dbraw/zinc/03/73/74/487037374.db2.gz VGBOAKTTWBULFE-MRVPVSSYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=C(C)CNC(=O)Cc1ccn(C)n1 681744114 487037380 /nfs/dbraw/zinc/03/73/80/487037380.db2.gz ZFWOHXVNSFXLIH-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCN(C)C(=O)C1(C(=O)NC)CC1 681743982 487037392 /nfs/dbraw/zinc/03/73/92/487037392.db2.gz YZWRQJMXZBWLDK-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCN(C)C1=O 681749873 487037455 /nfs/dbraw/zinc/03/74/55/487037455.db2.gz UFQQFIJQOOKPRK-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCN(C)C1=O 681749872 487037462 /nfs/dbraw/zinc/03/74/62/487037462.db2.gz UFQQFIJQOOKPRK-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)c1cc(OC)no1 681747880 487037489 /nfs/dbraw/zinc/03/74/89/487037489.db2.gz DTRISPNHHJPXML-UHFFFAOYSA-N 0 0 196.206 0.989 20 30 ACEDRN C=C(C)CNC(=O)Cn1cc(C)cn1 681744055 487037512 /nfs/dbraw/zinc/03/75/12/487037512.db2.gz VQEULQQHJOKJQO-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=C(C)CNC(=O)CCn1ccnn1 681743778 487037685 /nfs/dbraw/zinc/03/76/85/487037685.db2.gz PAYLWULRVDCZKX-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN C=C(C)CNC(=O)CN1CCOCC1 681750186 487037697 /nfs/dbraw/zinc/03/76/97/487037697.db2.gz XILDRMCXRSHYLR-UHFFFAOYSA-N 0 0 198.266 0.011 20 30 ACEDRN C=CCNC(=O)Cc1cnn(CC)c1 681945115 487039889 /nfs/dbraw/zinc/03/98/89/487039889.db2.gz JGOYTEASXNLYIT-UHFFFAOYSA-N 0 0 193.250 0.748 20 30 ACEDRN C=C[C@](C)(CC)C(=O)N(C)CC(N)=O 682359021 487053032 /nfs/dbraw/zinc/05/30/32/487053032.db2.gz UIXTXOAYXRGDRH-SNVBAGLBSA-N 0 0 198.266 0.532 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)NCCC(N)=O 682358802 487052964 /nfs/dbraw/zinc/05/29/64/487052964.db2.gz MTWRMSDTCCCOMN-JTQLQIEISA-N 0 0 198.266 0.580 20 30 ACEDRN C=C[C@](C)(CC)C(=O)NCC(=O)NC 682357561 487053276 /nfs/dbraw/zinc/05/32/76/487053276.db2.gz RGXFKQKGXPKERJ-SNVBAGLBSA-N 0 0 198.266 0.451 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)N[C@@H](C)C(N)=O 682357555 487053415 /nfs/dbraw/zinc/05/34/15/487053415.db2.gz QZGIPTLVERGEAL-XVKPBYJWSA-N 0 0 198.266 0.579 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)NCC(=O)NC 682357560 487053464 /nfs/dbraw/zinc/05/34/64/487053464.db2.gz RGXFKQKGXPKERJ-JTQLQIEISA-N 0 0 198.266 0.451 20 30 ACEDRN C=C[C@](C)(CC)C(=O)NCCC(N)=O 682358803 487053477 /nfs/dbraw/zinc/05/34/77/487053477.db2.gz MTWRMSDTCCCOMN-SNVBAGLBSA-N 0 0 198.266 0.580 20 30 ACEDRN C=C[C@](C)(CC)C(=O)N[C@@H](C)C(N)=O 682357553 487053481 /nfs/dbraw/zinc/05/34/81/487053481.db2.gz QZGIPTLVERGEAL-OIBJUYFYSA-N 0 0 198.266 0.579 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)N(C)CC(N)=O 682359020 487053486 /nfs/dbraw/zinc/05/34/86/487053486.db2.gz UIXTXOAYXRGDRH-JTQLQIEISA-N 0 0 198.266 0.532 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)N[C@H](C)C(N)=O 682357554 487053513 /nfs/dbraw/zinc/05/35/13/487053513.db2.gz QZGIPTLVERGEAL-XCBNKYQSSA-N 0 0 198.266 0.579 20 30 ACEDRN C=C[C@](C)(CC)C(=O)N[C@H](C)C(N)=O 682357552 487053539 /nfs/dbraw/zinc/05/35/39/487053539.db2.gz QZGIPTLVERGEAL-GMSGAONNSA-N 0 0 198.266 0.579 20 30 ACEDRN CC(=O)Cn1c(C)nc(C#N)c1C#N 682367504 487054009 /nfs/dbraw/zinc/05/40/09/487054009.db2.gz PNXRVJGCOHTOMJ-UHFFFAOYSA-N 0 0 188.190 0.524 20 30 ACEDRN CC#CCNC(=O)Nc1cccnn1 682397580 487055048 /nfs/dbraw/zinc/05/50/48/487055048.db2.gz FRNSKSZEEDDSKF-UHFFFAOYSA-N 0 0 190.206 0.621 20 30 ACEDRN C=CCCN(C)C(=O)C(=O)NC1CC1 682421366 487055831 /nfs/dbraw/zinc/05/58/31/487055831.db2.gz CQMMNCTZYSNRDB-UHFFFAOYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCN(C)c1nccc(CO)n1 682414882 487055920 /nfs/dbraw/zinc/05/59/20/487055920.db2.gz SBUVZXKTMVARLQ-UHFFFAOYSA-N 0 0 193.250 0.981 20 30 ACEDRN C=CCCN(C)c1nccn(C)c1=O 682415101 487056271 /nfs/dbraw/zinc/05/62/71/487056271.db2.gz WTSYJJBVAOZCRG-UHFFFAOYSA-N 0 0 193.250 0.793 20 30 ACEDRN C=CCCN(C)C(=O)[C@H](C)NC(N)=O 682427011 487056607 /nfs/dbraw/zinc/05/66/07/487056607.db2.gz BTQQIUJTGPXPEO-ZETCQYMHSA-N 0 0 199.254 0.078 20 30 ACEDRN C=CCCN(C)C(=O)CCNC(N)=O 682427274 487056733 /nfs/dbraw/zinc/05/67/33/487056733.db2.gz JZYMPSLUYUYVGO-UHFFFAOYSA-N 0 0 199.254 0.079 20 30 ACEDRN C=CCCN(C)C(=O)[C@H]1CCC(=O)N1 682427320 487056884 /nfs/dbraw/zinc/05/68/84/487056884.db2.gz MHHXIZCPILAAOE-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H]1COCCO1 682427249 487056959 /nfs/dbraw/zinc/05/69/59/487056959.db2.gz IVTOVOAKQAYZJU-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H]1CCC(=O)N1 682427321 487056970 /nfs/dbraw/zinc/05/69/70/487056970.db2.gz MHHXIZCPILAAOE-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCN(C)C(=O)[C@H]1COCCO1 682427248 487056977 /nfs/dbraw/zinc/05/69/77/487056977.db2.gz IVTOVOAKQAYZJU-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCCN(C)C(=O)[C@H](C)NC(C)=O 682428383 487057468 /nfs/dbraw/zinc/05/74/68/487057468.db2.gz ABJSNZVJRQUJCP-QMMMGPOBSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCCN(C)C(=O)C1(C(N)=O)CC1 682427387 487057619 /nfs/dbraw/zinc/05/76/19/487057619.db2.gz PLKCCTPIIHMFBC-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H](C)NC(C)=O 682428381 487057762 /nfs/dbraw/zinc/05/77/62/487057762.db2.gz ABJSNZVJRQUJCP-MRVPVSSYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCCN(C)C(=O)CN(C)C(C)=O 682428662 487057834 /nfs/dbraw/zinc/05/78/34/487057834.db2.gz JJIRJRSVFGOJNR-UHFFFAOYSA-N 0 0 198.266 0.499 20 30 ACEDRN C=CCCN(C)Cc1nncn1C 682435197 487058064 /nfs/dbraw/zinc/05/80/64/487058064.db2.gz MJMQJQVMCSBSAE-UHFFFAOYSA-N 0 0 180.255 0.823 20 30 ACEDRN C=CCCC(=O)N1CCO[C@@H](OC)C1 682599950 487063860 /nfs/dbraw/zinc/06/38/60/487063860.db2.gz ZBOHWZSVUWKTOD-SNVBAGLBSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCCN(C)[C@H](C)c1nnnn1C 682534880 487062710 /nfs/dbraw/zinc/06/27/10/487062710.db2.gz SLMJDPGVMVKUON-MRVPVSSYSA-N 0 0 195.270 0.779 20 30 ACEDRN C=C(C)CN(C)[C@@H](C)c1nnnn1C 682533116 487062885 /nfs/dbraw/zinc/06/28/85/487062885.db2.gz UFNJEXNAXBIBOF-QMMMGPOBSA-N 0 0 195.270 0.779 20 30 ACEDRN C=C(C)CN(C)[C@H](C)c1nnnn1C 682533115 487063021 /nfs/dbraw/zinc/06/30/21/487063021.db2.gz UFNJEXNAXBIBOF-MRVPVSSYSA-N 0 0 195.270 0.779 20 30 ACEDRN C=CCCN(C)[C@@H](C)c1nnnn1C 682534882 487063435 /nfs/dbraw/zinc/06/34/35/487063435.db2.gz SLMJDPGVMVKUON-QMMMGPOBSA-N 0 0 195.270 0.779 20 30 ACEDRN COCC#CCn1cc(F)ccc1=O 682612414 487063865 /nfs/dbraw/zinc/06/38/65/487063865.db2.gz QLOXXQVXFPWMNZ-UHFFFAOYSA-N 0 0 195.193 0.637 20 30 ACEDRN C=CCCN(C)C(=O)CC(=O)NCC 682547955 487063909 /nfs/dbraw/zinc/06/39/09/487063909.db2.gz WHBFZHBRLNLUSR-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCCN(C)C(=O)Cc1cc[nH]n1 682542095 487064119 /nfs/dbraw/zinc/06/41/19/487064119.db2.gz ATQSTHCMNRVHDH-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C=CCCC(=O)N1CCO[C@H](OC)C1 682599946 487064178 /nfs/dbraw/zinc/06/41/78/487064178.db2.gz ZBOHWZSVUWKTOD-JTQLQIEISA-N 0 0 199.250 0.784 20 30 ACEDRN C=C[C@H](C)NCc1ncnn1CC 229196416 487064415 /nfs/dbraw/zinc/06/44/15/487064415.db2.gz DWWCIZMWSDBJBC-QMMMGPOBSA-N 0 0 180.255 0.962 20 30 ACEDRN C=C[C@@H](C)NCc1ncnn1CC 229196426 487064533 /nfs/dbraw/zinc/06/45/33/487064533.db2.gz DWWCIZMWSDBJBC-MRVPVSSYSA-N 0 0 180.255 0.962 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCCCO 229282867 487065200 /nfs/dbraw/zinc/06/52/00/487065200.db2.gz RKPNCOCVWYCRQB-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@H](C)NCc1ncnn1C 229200019 487065649 /nfs/dbraw/zinc/06/56/49/487065649.db2.gz IPIYVJZUROXWAS-ZETCQYMHSA-N 0 0 166.228 0.479 20 30 ACEDRN C=C[C@H](C)NC(=O)CCCCO 229282875 487065752 /nfs/dbraw/zinc/06/57/52/487065752.db2.gz RKPNCOCVWYCRQB-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@@H](C)NCc1ncnn1C 229200004 487065836 /nfs/dbraw/zinc/06/58/36/487065836.db2.gz IPIYVJZUROXWAS-SSDOTTSWSA-N 0 0 166.228 0.479 20 30 ACEDRN C=CCOCC(=O)N1C[C@H](O)C[C@@H]1C 682687852 487066211 /nfs/dbraw/zinc/06/62/11/487066211.db2.gz VQGFRYVYKGHSLM-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCOCC(=O)N1C[C@H](O)C[C@H]1C 682687870 487066241 /nfs/dbraw/zinc/06/62/41/487066241.db2.gz VQGFRYVYKGHSLM-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCOCC(=O)N1C[C@@H](O)C[C@H]1C 682687840 487066246 /nfs/dbraw/zinc/06/62/46/487066246.db2.gz VQGFRYVYKGHSLM-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(C)CNC(=O)C(=O)NCC1CC1 682684561 487066373 /nfs/dbraw/zinc/06/63/73/487066373.db2.gz NBOPFIMDHNSANN-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCN(C)C(=O)C(=O)NCC1CC1 682684686 487066517 /nfs/dbraw/zinc/06/65/17/487066517.db2.gz ONLMNJBSNAYMNC-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(=O)NCC1CC1 682683116 487066521 /nfs/dbraw/zinc/06/65/21/487066521.db2.gz VNIWABCLWDUUPW-SSDOTTSWSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CCOCC(=O)N1C[C@@H](O)C[C@@H]1C 682687864 487066550 /nfs/dbraw/zinc/06/65/50/487066550.db2.gz VQGFRYVYKGHSLM-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](C)NC(=O)C(=O)NCC1CC1 682683117 487066573 /nfs/dbraw/zinc/06/65/73/487066573.db2.gz VNIWABCLWDUUPW-ZETCQYMHSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CCNC(=O)c1cncc(OC)n1 682843679 487072005 /nfs/dbraw/zinc/07/20/05/487072005.db2.gz YNCKQJQNOMOZQW-UHFFFAOYSA-N 0 0 193.206 0.401 20 30 ACEDRN C=CCNC(=O)CCc1cncn1C 682827851 487072207 /nfs/dbraw/zinc/07/22/07/487072207.db2.gz JQORKVPEJZSPHO-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCCC(=O)NC[C@@H](O)CC 230015904 487072849 /nfs/dbraw/zinc/07/28/49/487072849.db2.gz VVVDWTRHFUHQCJ-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCC1(C(=O)NCC(N)=O)CCC1 682858645 487073044 /nfs/dbraw/zinc/07/30/44/487073044.db2.gz SPEARFXWMGDEDI-UHFFFAOYSA-N 0 0 196.250 0.334 20 30 ACEDRN C=CCNC(=O)CCc1ccncn1 683151335 487085496 /nfs/dbraw/zinc/08/54/96/487085496.db2.gz KOOPLTNGYRKGBD-UHFFFAOYSA-N 0 0 191.234 0.711 20 30 ACEDRN C=CCOCCN1C(=O)CN(C)C1=O 683311935 487087837 /nfs/dbraw/zinc/08/78/37/487087837.db2.gz NCJAHBKOHVJRBV-UHFFFAOYSA-N 0 0 198.222 0.083 20 30 ACEDRN C=CCOCC(=O)N1CCOC[C@H]1C 683454110 487091600 /nfs/dbraw/zinc/09/16/00/487091600.db2.gz CFEVGIVVFYWVKW-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCCOCC(=O)N1CC(C)(O)C1 683413901 487091630 /nfs/dbraw/zinc/09/16/30/487091630.db2.gz XMZDSVIWESTXEP-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCNC(=O)NCc1cccnn1 683437707 487091728 /nfs/dbraw/zinc/09/17/28/487091728.db2.gz WQRCSGFECRQYRO-UHFFFAOYSA-N 0 0 192.222 0.462 20 30 ACEDRN C=C(C)CN(C)C(=O)C(C)(C)C(N)=O 683489725 487092430 /nfs/dbraw/zinc/09/24/30/487092430.db2.gz HCYXVIWOVMBIAQ-UHFFFAOYSA-N 0 0 198.266 0.532 20 30 ACEDRN CC#CCCCC(=O)N1CC(C)(O)C1 683412879 487091951 /nfs/dbraw/zinc/09/19/51/487091951.db2.gz OPRGJMZYOZYEIV-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CCCNC(=O)C(C)(C)C(N)=O 683500108 487092474 /nfs/dbraw/zinc/09/24/74/487092474.db2.gz UPJABZJLZITRQG-UHFFFAOYSA-N 0 0 196.250 0.028 20 30 ACEDRN C=CC[C@H](C)NC(=O)C(C)(C)C(N)=O 683482560 487092596 /nfs/dbraw/zinc/09/25/96/487092596.db2.gz LDSVLCCBAAEMPR-ZETCQYMHSA-N 0 0 198.266 0.579 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C(C)(C)C(N)=O 683482559 487092759 /nfs/dbraw/zinc/09/27/59/487092759.db2.gz LDSVLCCBAAEMPR-SSDOTTSWSA-N 0 0 198.266 0.579 20 30 ACEDRN C=CCCN(C)C(=O)C(C)(C)C(N)=O 683490922 487092796 /nfs/dbraw/zinc/09/27/96/487092796.db2.gz KMLIRDHKFQYDDX-UHFFFAOYSA-N 0 0 198.266 0.532 20 30 ACEDRN C=CCNC(=O)CN1CCOC[C@H]1C 683527985 487093148 /nfs/dbraw/zinc/09/31/48/487093148.db2.gz SWORLLCTFHUGAO-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN CC(=O)c1ccc(C(=O)NCC#N)o1 683617857 487093329 /nfs/dbraw/zinc/09/33/29/487093329.db2.gz OBCGCOISIUPXTA-UHFFFAOYSA-N 0 0 192.174 0.736 20 30 ACEDRN N#Cc1ncn(CC(=O)C2CCC2)n1 683618914 487093936 /nfs/dbraw/zinc/09/39/36/487093936.db2.gz WTXHDVGIODEBBB-UHFFFAOYSA-N 0 0 190.206 0.519 20 30 ACEDRN N#Cc1ncn(CC(=O)CC2CC2)n1 683736653 487095781 /nfs/dbraw/zinc/09/57/81/487095781.db2.gz CVZFSHPXKAICPY-UHFFFAOYSA-N 0 0 190.206 0.519 20 30 ACEDRN CC#CCn1nc(C(C)=O)ccc1=O 683737983 487095787 /nfs/dbraw/zinc/09/57/87/487095787.db2.gz YLQQJVCCAIPUMI-UHFFFAOYSA-N 0 0 190.202 0.469 20 30 ACEDRN C=C[C@H]1CCCCN1c1nnnn1C 683758055 487096478 /nfs/dbraw/zinc/09/64/78/487096478.db2.gz UDSUELAMNACWEU-QMMMGPOBSA-N 0 0 193.254 0.755 20 30 ACEDRN C=C[C@@H]1CCCCN1c1nnnn1C 683758054 487096768 /nfs/dbraw/zinc/09/67/68/487096768.db2.gz UDSUELAMNACWEU-MRVPVSSYSA-N 0 0 193.254 0.755 20 30 ACEDRN C=CCCC(=O)N[C@@H](CO)COC 234714450 487098494 /nfs/dbraw/zinc/09/84/94/487098494.db2.gz WOGLTEQVYYVSJC-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN CC#CCCNC(=O)NCCCCO 683846654 487101487 /nfs/dbraw/zinc/10/14/87/487101487.db2.gz YBDKGFANIWTXRM-UHFFFAOYSA-N 0 0 198.266 0.472 20 30 ACEDRN C=C(C)CN(CC)Cc1nnn(C)n1 683897249 487103438 /nfs/dbraw/zinc/10/34/38/487103438.db2.gz UWUNTTPVDAHDTL-UHFFFAOYSA-N 0 0 195.270 0.608 20 30 ACEDRN C=CCN(CC=C)Cc1nnn(C)n1 683899332 487103936 /nfs/dbraw/zinc/10/39/36/487103936.db2.gz SZMVUYKVEBRRCM-UHFFFAOYSA-N 0 0 193.254 0.384 20 30 ACEDRN C=C[C@](C)(O)CC(=O)Nc1nc[nH]n1 683917805 487104627 /nfs/dbraw/zinc/10/46/27/487104627.db2.gz QVRUUCHVQJCDRH-QMMMGPOBSA-N 0 0 196.210 0.070 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N[C@H]1CCOC1 683919665 487104676 /nfs/dbraw/zinc/10/46/76/487104676.db2.gz VCAJPAPJQAHLCT-WCBMZHEXSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)Nc1cn[nH]c1 683917884 487104682 /nfs/dbraw/zinc/10/46/82/487104682.db2.gz WYNAQFUINHYKAK-SECBINFHSA-N 0 0 195.222 0.675 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N[C@H]1CCOC1 683919666 487104735 /nfs/dbraw/zinc/10/47/35/487104735.db2.gz VCAJPAPJQAHLCT-WPRPVWTQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)Nc1cc[nH]n1 683918298 487104761 /nfs/dbraw/zinc/10/47/61/487104761.db2.gz DTUGRAUWAGNZCP-SECBINFHSA-N 0 0 195.222 0.675 20 30 ACEDRN C=C[C@](C)(O)CC(=O)Nc1cc[nH]n1 683918299 487104861 /nfs/dbraw/zinc/10/48/61/487104861.db2.gz DTUGRAUWAGNZCP-VIFPVBQESA-N 0 0 195.222 0.675 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)Nc1nc[nH]n1 683917804 487104864 /nfs/dbraw/zinc/10/48/64/487104864.db2.gz QVRUUCHVQJCDRH-MRVPVSSYSA-N 0 0 196.210 0.070 20 30 ACEDRN C=C[C@](C)(O)CC(=O)Nc1cn[nH]c1 683917885 487105039 /nfs/dbraw/zinc/10/50/39/487105039.db2.gz WYNAQFUINHYKAK-VIFPVBQESA-N 0 0 195.222 0.675 20 30 ACEDRN CC#CCN1CC(=O)N(CC2CC2)C1 684008428 487105545 /nfs/dbraw/zinc/10/55/45/487105545.db2.gz SYVCSMPOUHORQT-UHFFFAOYSA-N 0 0 192.262 0.521 20 30 ACEDRN CCn1cc(OCC#CCOC)cn1 683925828 487105805 /nfs/dbraw/zinc/10/58/05/487105805.db2.gz VEGLVUXRQDBNHP-UHFFFAOYSA-N 0 0 194.234 0.932 20 30 ACEDRN C=C[C@H](CO)[NH2+]CCc1cccnc1 238706008 487110418 /nfs/dbraw/zinc/11/04/18/487110418.db2.gz VPNSRKZSVDAMBK-LLVKDONJSA-N 0 0 192.262 0.761 20 30 ACEDRN C=CCNC(=O)NCCCOCC 244427632 487111304 /nfs/dbraw/zinc/11/13/04/487111304.db2.gz YXFMMGTWWWWZLC-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=CCN(CC=C)C(=O)CNC(C)=O 243726155 487111313 /nfs/dbraw/zinc/11/13/13/487111313.db2.gz PQVBWROIIVBLCT-UHFFFAOYSA-N 0 0 196.250 0.323 20 30 ACEDRN C=CCNC(=O)N[C@H](CC)CO 243865190 487111332 /nfs/dbraw/zinc/11/13/32/487111332.db2.gz RJQZXSGLDVBADU-SSDOTTSWSA-N 0 0 172.228 0.243 20 30 ACEDRN C=CCNC(=O)N[C@@H](CC)CO 243865191 487111380 /nfs/dbraw/zinc/11/13/80/487111380.db2.gz RJQZXSGLDVBADU-ZETCQYMHSA-N 0 0 172.228 0.243 20 30 ACEDRN CC#CCCNC(=O)[C@@H](OC)C1CC1 684295861 487114792 /nfs/dbraw/zinc/11/47/92/487114792.db2.gz XGDVNOYLTFWRHL-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@H](OC)C1CC1 684295863 487114839 /nfs/dbraw/zinc/11/48/39/487114839.db2.gz XGDVNOYLTFWRHL-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCNC(=O)CCc1cnccn1 684356496 487119560 /nfs/dbraw/zinc/11/95/60/487119560.db2.gz CECVHIBJPZPPJG-UHFFFAOYSA-N 0 0 191.234 0.711 20 30 ACEDRN C[C@H]1C(=O)CC[C@@H]1CC(=O)NCC#N 684422777 487120391 /nfs/dbraw/zinc/12/03/91/487120391.db2.gz LHLCFRIRGHEYRK-HTQZYQBOSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@@H]1C(=O)CC[C@@H]1CC(=O)NCC#N 684422778 487120415 /nfs/dbraw/zinc/12/04/15/487120415.db2.gz LHLCFRIRGHEYRK-JGVFFNPUSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@@H]1C(=O)CC[C@H]1CC(=O)NCC#N 684422780 487120707 /nfs/dbraw/zinc/12/07/07/487120707.db2.gz LHLCFRIRGHEYRK-YUMQZZPRSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H]1C(=O)CC[C@H]1CC(=O)NCC#N 684422779 487121050 /nfs/dbraw/zinc/12/10/50/487121050.db2.gz LHLCFRIRGHEYRK-SFYZADRCSA-N 0 0 194.234 0.631 20 30 ACEDRN CC#CCNC(=O)CCc1c[nH]cn1 684469050 487121568 /nfs/dbraw/zinc/12/15/68/487121568.db2.gz APUXFNLLAIXHBT-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CC#CCCNC(=O)C1=CCOCC1 684474083 487121661 /nfs/dbraw/zinc/12/16/61/487121661.db2.gz ZSMCHCUECJEUBX-UHFFFAOYSA-N 0 0 193.246 0.863 20 30 ACEDRN C=CCN(C)C(=O)CCc1c[nH]cn1 684480348 487122745 /nfs/dbraw/zinc/12/27/45/487122745.db2.gz CHKUUCIKRJWWAY-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN CC1(C(=O)Cn2cnc(C#N)n2)CC1 684534321 487123921 /nfs/dbraw/zinc/12/39/21/487123921.db2.gz OISDMQSZWHSOID-UHFFFAOYSA-N 0 0 190.206 0.519 20 30 ACEDRN CC#CCCn1nc(OC)ccc1=O 684533547 487123959 /nfs/dbraw/zinc/12/39/59/487123959.db2.gz UKJLNNDWDVEJJP-UHFFFAOYSA-N 0 0 192.218 0.665 20 30 ACEDRN C=C(C)Cn1nc(CO)c(=O)cc1C 684536247 487124635 /nfs/dbraw/zinc/12/46/35/487124635.db2.gz ZZGYYSIJOXAYNX-UHFFFAOYSA-N 0 0 194.234 0.620 20 30 ACEDRN C=CCCn1nc(CO)c(=O)cc1C 684535989 487124904 /nfs/dbraw/zinc/12/49/04/487124904.db2.gz RHDFTEHHHYOKAA-UHFFFAOYSA-N 0 0 194.234 0.620 20 30 ACEDRN N#CC1(CNC(=O)C2CC(=O)C2)CC1 684758656 487130681 /nfs/dbraw/zinc/13/06/81/487130681.db2.gz GKBKYNJWUFULFI-UHFFFAOYSA-N 0 0 192.218 0.385 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)CO 684783025 487131510 /nfs/dbraw/zinc/13/15/10/487131510.db2.gz QHGUDCSPMSLUHK-SCZZXKLOSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C(C)[C@H]1OCC[C@@H]1CNC(=O)CO 684783017 487131724 /nfs/dbraw/zinc/13/17/24/487131724.db2.gz QHGUDCSPMSLUHK-PSASIEDQSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C(C)[C@H]1OCC[C@H]1CNC(=O)CO 684783028 487132151 /nfs/dbraw/zinc/13/21/51/487132151.db2.gz QHGUDCSPMSLUHK-WCBMZHEXSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)CO 684783031 487132187 /nfs/dbraw/zinc/13/21/87/487132187.db2.gz QHGUDCSPMSLUHK-WPRPVWTQSA-N 0 0 199.250 0.076 20 30 ACEDRN CC#CCOn1nnc2cccnc21 684840516 487135272 /nfs/dbraw/zinc/13/52/72/487135272.db2.gz XDUUSYYJWCFXKM-UHFFFAOYSA-N 0 0 188.190 0.278 20 30 ACEDRN CC#CCNC(=O)CCc1ncc[nH]1 684877723 487136125 /nfs/dbraw/zinc/13/61/25/487136125.db2.gz WAQYYTAVIOXYBO-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CC#CCNC(=O)Cc1[nH]cnc1C 684877077 487136150 /nfs/dbraw/zinc/13/61/50/487136150.db2.gz JJLNOKGPSMGRLX-UHFFFAOYSA-N 0 0 191.234 0.400 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)CNC(C)=O 684938614 487136695 /nfs/dbraw/zinc/13/66/95/487136695.db2.gz DVMQVAXBFPHWEW-SECBINFHSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCN(C)C(=O)c1cnnn1C 684931391 487137024 /nfs/dbraw/zinc/13/70/24/487137024.db2.gz QKTKXFWWDIVZBI-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN C=CC[C@H](CC)NC(=O)CNC(C)=O 684938615 487137105 /nfs/dbraw/zinc/13/71/05/487137105.db2.gz DVMQVAXBFPHWEW-VIFPVBQESA-N 0 0 198.266 0.593 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1cnnn1C 684970522 487138874 /nfs/dbraw/zinc/13/88/74/487138874.db2.gz QAAHFSNWTMPETI-SSDOTTSWSA-N 0 0 194.238 0.510 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1cnnn1C 684970525 487139072 /nfs/dbraw/zinc/13/90/72/487139072.db2.gz QAAHFSNWTMPETI-ZETCQYMHSA-N 0 0 194.238 0.510 20 30 ACEDRN C=C1CCN(Cc2nnn(C)n2)CC1 685036164 487140734 /nfs/dbraw/zinc/14/07/34/487140734.db2.gz JFPJGPWCJKGOOL-UHFFFAOYSA-N 0 0 193.254 0.362 20 30 ACEDRN C=CCCN(C)Cc1nnn(C)n1 685038688 487141067 /nfs/dbraw/zinc/14/10/67/487141067.db2.gz NBRQEIHIEUDZFC-UHFFFAOYSA-N 0 0 181.243 0.218 20 30 ACEDRN C=CCN(C)Cc1ncnn1CCF 685039211 487141327 /nfs/dbraw/zinc/14/13/27/487141327.db2.gz OLEDEYZKCAYLSX-UHFFFAOYSA-N 0 0 198.245 0.865 20 30 ACEDRN C=CCNC(=O)C[C@H]1CCCC(=O)N1 685187103 487141981 /nfs/dbraw/zinc/14/19/81/487141981.db2.gz DJJBMUDOBQVDFF-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCNC(=O)C[C@@H]1CCCC(=O)N1 685187104 487142054 /nfs/dbraw/zinc/14/20/54/487142054.db2.gz DJJBMUDOBQVDFF-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN CC#CCn1ccc(C)nc1=O 300753542 487143672 /nfs/dbraw/zinc/14/36/72/487143672.db2.gz IKRPXQNJFFSPTA-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN C=CCn1ccc(C)nc1=O 300761270 487144343 /nfs/dbraw/zinc/14/43/43/487144343.db2.gz MNFVISQLBXDOLW-UHFFFAOYSA-N 0 0 150.181 0.738 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1cn(C)nn1 685436083 487144481 /nfs/dbraw/zinc/14/44/81/487144481.db2.gz NTEAIVNLSLONNQ-ZETCQYMHSA-N 0 0 194.238 0.510 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1cn(C)nn1 685436082 487144640 /nfs/dbraw/zinc/14/46/40/487144640.db2.gz NTEAIVNLSLONNQ-SSDOTTSWSA-N 0 0 194.238 0.510 20 30 ACEDRN CC#CCCn1ccc(C)nc1=O 300880509 487146639 /nfs/dbraw/zinc/14/66/39/487146639.db2.gz LKLCIHZOBSYSPA-UHFFFAOYSA-N 0 0 176.219 0.965 20 30 ACEDRN C=CCn1ccc(=O)c2cnn(C)c21 685581482 487147604 /nfs/dbraw/zinc/14/76/04/487147604.db2.gz RMKHIRXHUBPKIE-UHFFFAOYSA-N 0 0 189.218 0.921 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](OC)C1 301017693 487147983 /nfs/dbraw/zinc/14/79/83/487147983.db2.gz ILLMGBKLRIPPHX-JGVFFNPUSA-N 0 0 185.223 0.346 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)CCCOC 301046711 487148042 /nfs/dbraw/zinc/14/80/42/487148042.db2.gz OYFHLFBWHVMJMD-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)CCCOC 301046712 487148080 /nfs/dbraw/zinc/14/80/80/487148080.db2.gz OYFHLFBWHVMJMD-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+](C)C[C@H]1CCCO1 301013113 487148145 /nfs/dbraw/zinc/14/81/45/487148145.db2.gz GYFVWMZWUHVIMX-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@H]1CCCO1 301013110 487148196 /nfs/dbraw/zinc/14/81/96/487148196.db2.gz GYFVWMZWUHVIMX-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](OC)C1 301017695 487148316 /nfs/dbraw/zinc/14/83/16/487148316.db2.gz ILLMGBKLRIPPHX-YUMQZZPRSA-N 0 0 185.223 0.346 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC)C1 301049570 487148813 /nfs/dbraw/zinc/14/88/13/487148813.db2.gz RQVHSNIJMMPZJW-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](OC)C1 301049573 487148828 /nfs/dbraw/zinc/14/88/28/487148828.db2.gz RQVHSNIJMMPZJW-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC)C1 301049572 487148856 /nfs/dbraw/zinc/14/88/56/487148856.db2.gz RQVHSNIJMMPZJW-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C1 301053855 487148852 /nfs/dbraw/zinc/14/88/52/487148852.db2.gz ZEUDLRYVEBGVHE-SFYZADRCSA-N 0 0 169.224 0.967 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CCCO[C@@H](C)C1 301052601 487148888 /nfs/dbraw/zinc/14/88/88/487148888.db2.gz WNXWLAKFBJVSLM-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CCCO[C@H](C)C1 301052599 487148942 /nfs/dbraw/zinc/14/89/42/487148942.db2.gz WNXWLAKFBJVSLM-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+](C)CCOC 301047473 487148949 /nfs/dbraw/zinc/14/89/49/487148949.db2.gz PQCHPAXEKDPGEQ-ZETCQYMHSA-N 0 0 173.212 0.204 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CCCO[C@H](C)C1 301052602 487149033 /nfs/dbraw/zinc/14/90/33/487149033.db2.gz WNXWLAKFBJVSLM-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCC#CC 685817563 487149065 /nfs/dbraw/zinc/14/90/65/487149065.db2.gz SNLHVYGLUHKZDY-LLVKDONJSA-N 0 0 195.262 0.843 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CCCO[C@@H](C)C1 301052600 487149102 /nfs/dbraw/zinc/14/91/02/487149102.db2.gz WNXWLAKFBJVSLM-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](OC)C1 301049571 487149109 /nfs/dbraw/zinc/14/91/09/487149109.db2.gz RQVHSNIJMMPZJW-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C)C1 301053853 487149117 /nfs/dbraw/zinc/14/91/17/487149117.db2.gz ZEUDLRYVEBGVHE-HTQZYQBOSA-N 0 0 169.224 0.967 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)C1 301053854 487149123 /nfs/dbraw/zinc/14/91/23/487149123.db2.gz ZEUDLRYVEBGVHE-JGVFFNPUSA-N 0 0 169.224 0.967 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+](C)CCOC 301047471 487149141 /nfs/dbraw/zinc/14/91/41/487149141.db2.gz PQCHPAXEKDPGEQ-SSDOTTSWSA-N 0 0 173.212 0.204 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](C)C1 301053856 487149183 /nfs/dbraw/zinc/14/91/83/487149183.db2.gz ZEUDLRYVEBGVHE-YUMQZZPRSA-N 0 0 169.224 0.967 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCC#CC 685817564 487149198 /nfs/dbraw/zinc/14/91/98/487149198.db2.gz SNLHVYGLUHKZDY-NSHDSACASA-N 0 0 195.262 0.843 20 30 ACEDRN C=CCCCNC(=O)c1ncn(C)n1 685795484 487149248 /nfs/dbraw/zinc/14/92/48/487149248.db2.gz PWYXHMPGVOCBQI-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1ncn(C)n1 685745065 487149328 /nfs/dbraw/zinc/14/93/28/487149328.db2.gz MRHBDUYPTRTSMX-ZETCQYMHSA-N 0 0 194.238 0.510 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1ncn(C)n1 685745064 487149378 /nfs/dbraw/zinc/14/93/78/487149378.db2.gz MRHBDUYPTRTSMX-SSDOTTSWSA-N 0 0 194.238 0.510 20 30 ACEDRN C=C(C)CN(C)C(=O)c1ncn(C)n1 685817787 487149442 /nfs/dbraw/zinc/14/94/42/487149442.db2.gz SOWUXWHFTRETEC-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN CC#CCN(C)Cc1cnnn1C 306210312 487151971 /nfs/dbraw/zinc/15/19/71/487151971.db2.gz OASZDNXXHRBWCO-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C=C[C@H](CO)Nc1nnc(C)s1 306316164 487153310 /nfs/dbraw/zinc/15/33/10/487153310.db2.gz REMIWEDQRSNUMN-ZCFIWIBFSA-N 0 0 185.252 0.805 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccn[nH]1 306451832 487156460 /nfs/dbraw/zinc/15/64/60/487156460.db2.gz WQJWCBWXNINRDO-ZCFIWIBFSA-N 0 0 165.196 0.714 20 30 ACEDRN CC#CCN(C)c1cnn(C)c1 306449160 487156542 /nfs/dbraw/zinc/15/65/42/487156542.db2.gz LMFFPLKAMFXFRJ-UHFFFAOYSA-N 0 0 163.224 0.880 20 30 ACEDRN CC#CCSc1n[nH]c(=O)n1C 306454247 487156807 /nfs/dbraw/zinc/15/68/07/487156807.db2.gz ZJNDBQUGFQPBQY-UHFFFAOYSA-N 0 0 183.236 0.224 20 30 ACEDRN N#CCN1CC[C@@](O)(C2CC2)C1 306480015 487158219 /nfs/dbraw/zinc/15/82/19/487158219.db2.gz MODRIMZUYVGEJW-VIFPVBQESA-N 0 0 166.224 0.357 20 30 ACEDRN N#CCN1CC[C@](O)(C2CC2)C1 306480013 487158224 /nfs/dbraw/zinc/15/82/24/487158224.db2.gz MODRIMZUYVGEJW-SECBINFHSA-N 0 0 166.224 0.357 20 30 ACEDRN CC(C)CC(=O)NCC#CCO 306566154 487160675 /nfs/dbraw/zinc/16/06/75/487160675.db2.gz YNCUDZWVFFNLAM-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN CC[C@H](C)C(=O)NCC#CCO 306578785 487161161 /nfs/dbraw/zinc/16/11/61/487161161.db2.gz WGZAUZZKHXCIBB-QMMMGPOBSA-N 0 0 169.224 0.144 20 30 ACEDRN CC[C@@H](C)C(=O)NCC#CCO 306578784 487161185 /nfs/dbraw/zinc/16/11/85/487161185.db2.gz WGZAUZZKHXCIBB-MRVPVSSYSA-N 0 0 169.224 0.144 20 30 ACEDRN C=C[C@H](CO)Nc1cnccn1 306650860 487162820 /nfs/dbraw/zinc/16/28/20/487162820.db2.gz RMZPRJFKRZKDJW-SSDOTTSWSA-N 0 0 165.196 0.435 20 30 ACEDRN CC#CCN(C)Cc1nc(C)no1 306633825 487163231 /nfs/dbraw/zinc/16/32/31/487163231.db2.gz SQYIMBRJCQTZCJ-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN O=C(CC(F)(F)F)NCC#CCO 306704896 487165308 /nfs/dbraw/zinc/16/53/08/487165308.db2.gz HRIMELUPUMTUBP-UHFFFAOYSA-N 0 0 195.140 0.051 20 30 ACEDRN Cc1cc(NCC#CCO)nc(C)n1 306793720 487166436 /nfs/dbraw/zinc/16/64/36/487166436.db2.gz HAQRFBUVQYSISV-UHFFFAOYSA-N 0 0 191.234 0.501 20 30 ACEDRN N#CC1(NC(=O)c2nccs2)CC1 306987593 487171386 /nfs/dbraw/zinc/17/13/86/487171386.db2.gz QGNJVGCGIUWRMR-UHFFFAOYSA-N 0 0 193.231 0.929 20 30 ACEDRN C=C[C@H](CO)Nc1nnc(C)c(C)n1 307266571 487177514 /nfs/dbraw/zinc/17/75/14/487177514.db2.gz DIFILTRCBICTTA-MRVPVSSYSA-N 0 0 194.238 0.447 20 30 ACEDRN CC(C)(C)CC(=O)NCC#CCO 307440658 487180870 /nfs/dbraw/zinc/18/08/70/487180870.db2.gz YTBCSXJGBPCUEC-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN C=CC(C)(C)CNS(C)(=O)=O 307699400 487188397 /nfs/dbraw/zinc/18/83/97/487188397.db2.gz KFVSQFFUGXIZIL-UHFFFAOYSA-N 0 0 177.269 0.748 20 30 ACEDRN C=C[C@H](CO)Nc1nc(C)ns1 307724281 487189829 /nfs/dbraw/zinc/18/98/29/487189829.db2.gz XUGVZOQRGOWYBW-ZCFIWIBFSA-N 0 0 185.252 0.805 20 30 ACEDRN C[C@H]1OCCC[C@@H]1C(=O)NCC#N 307756406 487190831 /nfs/dbraw/zinc/19/08/31/487190831.db2.gz HXYOEIGGVPSJIW-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H]1OCCC[C@H]1C(=O)NCC#N 307756405 487191017 /nfs/dbraw/zinc/19/10/17/487191017.db2.gz HXYOEIGGVPSJIW-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(=O)CCC(=O)N[C@@H](C)C#N 307950663 487191690 /nfs/dbraw/zinc/19/16/90/487191690.db2.gz NVPLHVIDFBMJSX-LURJTMIESA-N 0 0 168.196 0.384 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCC 308006110 487192468 /nfs/dbraw/zinc/19/24/68/487192468.db2.gz GPWHLJDFCRNDDN-SSDOTTSWSA-N 0 0 172.228 0.243 20 30 ACEDRN C=C[C@H](CO)NCc1ncc[nH]1 308085049 487193033 /nfs/dbraw/zinc/19/30/33/487193033.db2.gz MYWILGUGSLVCGN-SSDOTTSWSA-N 0 0 167.212 0.046 20 30 ACEDRN C=C[C@H](CO)NCc1nccs1 308091097 487193047 /nfs/dbraw/zinc/19/30/47/487193047.db2.gz TUKSICYMMVRTDC-SSDOTTSWSA-N 0 0 184.264 0.780 20 30 ACEDRN C=C[C@H](CO)NCc1ccco1 308080868 487193161 /nfs/dbraw/zinc/19/31/61/487193161.db2.gz IYEFBINLBRUYSB-MRVPVSSYSA-N 0 0 167.208 0.916 20 30 ACEDRN C=CCCC(=O)NCC#CCO 308090534 487193295 /nfs/dbraw/zinc/19/32/95/487193295.db2.gz SQIJOFAVVCSUEU-UHFFFAOYSA-N 0 0 167.208 0.065 20 30 ACEDRN C=CCNC(=O)N[C@H](C=C)CO 308086841 487193351 /nfs/dbraw/zinc/19/33/51/487193351.db2.gz PAMFEWJEIMTVIO-SSDOTTSWSA-N 0 0 170.212 0.019 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)CC 308019652 487193368 /nfs/dbraw/zinc/19/33/68/487193368.db2.gz SVRBWTPPUGTHEX-SECBINFHSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)CC 308019658 487193402 /nfs/dbraw/zinc/19/34/02/487193402.db2.gz SVRBWTPPUGTHEX-VIFPVBQESA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@H](CO)NCc1c[nH]cn1 308083797 487193453 /nfs/dbraw/zinc/19/34/53/487193453.db2.gz LNWUYDVTEOAHNV-SSDOTTSWSA-N 0 0 167.212 0.046 20 30 ACEDRN CC(=O)CCC(=O)NC1(C#N)CC1 308162335 487195641 /nfs/dbraw/zinc/19/56/41/487195641.db2.gz VXRLFILHEIOYKI-UHFFFAOYSA-N 0 0 180.207 0.528 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1nccs1 308193032 487196012 /nfs/dbraw/zinc/19/60/12/487196012.db2.gz PPMHZXHTGUARIJ-ZCFIWIBFSA-N 0 0 198.247 0.420 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC1CCC1 308189961 487196116 /nfs/dbraw/zinc/19/61/16/487196116.db2.gz MZPLSNFNIRFBOE-SSDOTTSWSA-N 0 0 184.239 0.385 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC1CC1 308188743 487196251 /nfs/dbraw/zinc/19/62/51/487196251.db2.gz LUJVEBIWUXDESW-MRVPVSSYSA-N 0 0 184.239 0.243 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCC(C)=O 308214461 487196807 /nfs/dbraw/zinc/19/68/07/487196807.db2.gz IGFFNRPMKRBVNP-MRVPVSSYSA-N 0 0 182.223 0.774 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCC(C)=O 308214462 487197055 /nfs/dbraw/zinc/19/70/55/487197055.db2.gz IGFFNRPMKRBVNP-QMMMGPOBSA-N 0 0 182.223 0.774 20 30 ACEDRN CCC[C@@H](C)C(=O)NCC#CCO 308314913 487198952 /nfs/dbraw/zinc/19/89/52/487198952.db2.gz USEFHBQZPKWLCQ-SECBINFHSA-N 0 0 183.251 0.535 20 30 ACEDRN C=C[C@H](CO)NCc1ccn(C)n1 308368826 487199529 /nfs/dbraw/zinc/19/95/29/487199529.db2.gz JNPWKYLJMBAFPA-MRVPVSSYSA-N 0 0 181.239 0.057 20 30 ACEDRN CCC[C@H](C)C(=O)NCC#CCO 308314914 487199263 /nfs/dbraw/zinc/19/92/63/487199263.db2.gz USEFHBQZPKWLCQ-VIFPVBQESA-N 0 0 183.251 0.535 20 30 ACEDRN CCCCCC(=O)NCC#CCO 308423928 487200574 /nfs/dbraw/zinc/20/05/74/487200574.db2.gz PWSQXCMKNXVSPS-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1nccn1C 308604235 487205377 /nfs/dbraw/zinc/20/53/77/487205377.db2.gz BJFBMGGUJMHPSG-DTWKUNHWSA-N 0 0 195.266 0.618 20 30 ACEDRN C=C[C@H](CO)NCc1nccn1CC 308605596 487205544 /nfs/dbraw/zinc/20/55/44/487205544.db2.gz POCAFIXMOXPUGZ-SECBINFHSA-N 0 0 195.266 0.540 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1nccn1C 308604237 487205569 /nfs/dbraw/zinc/20/55/69/487205569.db2.gz BJFBMGGUJMHPSG-RKDXNWHRSA-N 0 0 195.266 0.618 20 30 ACEDRN C=C[C@H](CO)Nc1cc(OC)ncn1 308725850 487207473 /nfs/dbraw/zinc/20/74/73/487207473.db2.gz GMCYZXJVRCJFFS-SSDOTTSWSA-N 0 0 195.222 0.444 20 30 ACEDRN C=C[C@H](CO)Nc1nccc(OC)n1 308718080 487207693 /nfs/dbraw/zinc/20/76/93/487207693.db2.gz CBBMBIVRRXFVSW-SSDOTTSWSA-N 0 0 195.222 0.444 20 30 ACEDRN C=CCC[C@@H](CO)NC(=O)NCC 316690552 487208956 /nfs/dbraw/zinc/20/89/56/487208956.db2.gz UTVCBULCTBQXHW-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCC[C@H](CO)NC(=O)NCC 316690551 487209125 /nfs/dbraw/zinc/20/91/25/487209125.db2.gz UTVCBULCTBQXHW-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCC[C@@H](CO)NC(=O)C1CC1 320124547 487209692 /nfs/dbraw/zinc/20/96/92/487209692.db2.gz JJRUIADTLHHNRF-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCC[C@H](CO)NC(=O)C1CC1 320124546 487209780 /nfs/dbraw/zinc/20/97/80/487209780.db2.gz JJRUIADTLHHNRF-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCC[C@@H](CO)NC(=O)CC 321261109 487213158 /nfs/dbraw/zinc/21/31/58/487213158.db2.gz SZVCRISPMMYOSK-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCC[C@H](CO)NC(=O)CC 321261108 487213231 /nfs/dbraw/zinc/21/32/31/487213231.db2.gz SZVCRISPMMYOSK-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C[C@H](C#N)CNC(=O)Nc1ccon1 335740608 487231740 /nfs/dbraw/zinc/23/17/40/487231740.db2.gz AXXWIXLPSNBZTB-ZCFIWIBFSA-N 0 0 194.194 0.956 20 30 ACEDRN C[C@@H](CC#N)NC(=O)Nc1ccon1 335291308 487230145 /nfs/dbraw/zinc/23/01/45/487230145.db2.gz XIQYQUTWCFEPSE-LURJTMIESA-N 0 0 194.194 1.098 20 30 ACEDRN C[C@H](CC#N)NC(=O)Nc1ccon1 335291309 487230303 /nfs/dbraw/zinc/23/03/03/487230303.db2.gz XIQYQUTWCFEPSE-ZCFIWIBFSA-N 0 0 194.194 1.098 20 30 ACEDRN CNc1ncc2c(c1C#N)CCC2 335595151 487231328 /nfs/dbraw/zinc/23/13/28/487231328.db2.gz BPTOFQAPFYPGAL-UHFFFAOYSA-N 0 0 173.219 1.484 20 30 ACEDRN CN(CCC#N)C(=O)Nc1ccon1 335851381 487231658 /nfs/dbraw/zinc/23/16/58/487231658.db2.gz UTIBKKNSGNPXLV-UHFFFAOYSA-N 0 0 194.194 1.052 20 30 ACEDRN C[C@@H](C#N)CNC(=O)Nc1ccon1 335740607 487231781 /nfs/dbraw/zinc/23/17/81/487231781.db2.gz AXXWIXLPSNBZTB-LURJTMIESA-N 0 0 194.194 0.956 20 30 ACEDRN C=CCNS(=O)(=O)C[C@H](C)OC 379336017 487238165 /nfs/dbraw/zinc/23/81/65/487238165.db2.gz YFFPJGZDZOHYAP-ZETCQYMHSA-N 0 0 193.268 0.127 20 30 ACEDRN C=C[C@H](CO)NCc1csnn1 379328655 487238346 /nfs/dbraw/zinc/23/83/46/487238346.db2.gz QOHKQLXLYIKTLC-ZCFIWIBFSA-N 0 0 185.252 0.175 20 30 ACEDRN C=CCNC(=O)NC[C@@H](C)OC 379326651 487238389 /nfs/dbraw/zinc/23/83/89/487238389.db2.gz AGCKAMPBXLIDHS-SSDOTTSWSA-N 0 0 172.228 0.507 20 30 ACEDRN C=CCCn1nccc1C(N)=O 379329393 487238567 /nfs/dbraw/zinc/23/85/67/487238567.db2.gz UPSODXJOGUCNRP-UHFFFAOYSA-N 0 0 165.196 0.558 20 30 ACEDRN C=CCNC(=O)NC[C@H](C)OC 379326653 487238674 /nfs/dbraw/zinc/23/86/74/487238674.db2.gz AGCKAMPBXLIDHS-ZETCQYMHSA-N 0 0 172.228 0.507 20 30 ACEDRN C=CCNS(=O)(=O)C[C@@H](C)OC 379336016 487238718 /nfs/dbraw/zinc/23/87/18/487238718.db2.gz YFFPJGZDZOHYAP-SSDOTTSWSA-N 0 0 193.268 0.127 20 30 ACEDRN C=C[C@H](CO)NCc1cn(C)cn1 379360886 487239868 /nfs/dbraw/zinc/23/98/68/487239868.db2.gz BURSSDIWSBAHJW-MRVPVSSYSA-N 0 0 181.239 0.057 20 30 ACEDRN C=C[C@H](CO)[NH2+][C@H](C)COC(C)C 379378447 487241080 /nfs/dbraw/zinc/24/10/80/487241080.db2.gz AKUTVOMUQXATSD-NXEZZACHSA-N 0 0 187.283 0.936 20 30 ACEDRN C=C[C@H](CO)[NH2+][C@@H](C)COC(C)C 379378450 487241246 /nfs/dbraw/zinc/24/12/46/487241246.db2.gz AKUTVOMUQXATSD-VHSXEESVSA-N 0 0 187.283 0.936 20 30 ACEDRN C=CCN(C)C(=O)c1n[nH]cc1C 379389354 487241339 /nfs/dbraw/zinc/24/13/39/487241339.db2.gz LGYFZMKZUJGLMC-UHFFFAOYSA-N 0 0 179.223 0.976 20 30 ACEDRN C=C[C@H](CO)[NH2+]Cc1cnn(C)c1 379385080 487241370 /nfs/dbraw/zinc/24/13/70/487241370.db2.gz RLMSTGFYKYNDRQ-SECBINFHSA-N 0 0 181.239 0.057 20 30 ACEDRN CC[C@H](CC#N)NC(=O)C(C)(C)O 379390383 487241883 /nfs/dbraw/zinc/24/18/83/487241883.db2.gz NTLKAMSOPINREV-SSDOTTSWSA-N 0 0 184.239 0.566 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C(C)(C)O 379390384 487242075 /nfs/dbraw/zinc/24/20/75/487242075.db2.gz NTLKAMSOPINREV-ZETCQYMHSA-N 0 0 184.239 0.566 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H](C)COC 379392730 487242308 /nfs/dbraw/zinc/24/23/08/487242308.db2.gz SNPBAUVJPLYCEX-QMMMGPOBSA-N 0 0 186.255 0.849 20 30 ACEDRN CCN(CC#N)C(=O)CCC(C)=O 379398788 487242949 /nfs/dbraw/zinc/24/29/49/487242949.db2.gz ZQFWRKNLVXRDJO-UHFFFAOYSA-N 0 0 182.223 0.728 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@H](C)CC 379415275 487243466 /nfs/dbraw/zinc/24/34/66/487243466.db2.gz PNSSQOCXWLQYLZ-HTQZYQBOSA-N 0 0 186.255 0.631 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@@H](C)CC 379415276 487243858 /nfs/dbraw/zinc/24/38/58/487243858.db2.gz PNSSQOCXWLQYLZ-JGVFFNPUSA-N 0 0 186.255 0.631 20 30 ACEDRN C=C[C@H](CO)NCc1ccc(CO)o1 379576593 487245569 /nfs/dbraw/zinc/24/55/69/487245569.db2.gz OJNKUKKSWVYBOU-MRVPVSSYSA-N 0 0 197.234 0.408 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1cnccn1 379663078 487247349 /nfs/dbraw/zinc/24/73/49/487247349.db2.gz SBOSMJTUDZQQKR-DTWKUNHWSA-N 0 0 193.250 0.674 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1cnccn1 379663080 487247412 /nfs/dbraw/zinc/24/74/12/487247412.db2.gz SBOSMJTUDZQQKR-RKDXNWHRSA-N 0 0 193.250 0.674 20 30 ACEDRN C=C[C@H](CO)NCc1conc1C 382107598 487249166 /nfs/dbraw/zinc/24/91/66/487249166.db2.gz JAKAYHCWVRBGJW-SECBINFHSA-N 0 0 182.223 0.620 20 30 ACEDRN C=CCOCCN1CCOC[C@@H]1C 382333319 487249709 /nfs/dbraw/zinc/24/97/09/487249709.db2.gz XFXCWDYRUUEUNK-JTQLQIEISA-N 0 0 185.267 0.910 20 30 ACEDRN C=C[C@H](CO)NCc1ccnc(C)n1 382153525 487249755 /nfs/dbraw/zinc/24/97/55/487249755.db2.gz QGYOAZJXQBDSAM-SECBINFHSA-N 0 0 193.250 0.422 20 30 ACEDRN C=CC[N@@H+](C)[C@@H](C(=O)[O-])C1CC1 383723933 487252141 /nfs/dbraw/zinc/25/21/41/487252141.db2.gz KQXDRDBAQQBNCJ-MRVPVSSYSA-N 0 0 169.224 0.967 20 30 ACEDRN C=CC[N@@H+](C)[C@H](C=C)C(=O)[O-] 383627828 487252303 /nfs/dbraw/zinc/25/23/03/487252303.db2.gz AULQNUPAOQDTAK-SSDOTTSWSA-N 0 0 155.197 0.743 20 30 ACEDRN C=CC[N@@H+](C)[C@H](C(=O)[O-])C1CC1 383723934 487252761 /nfs/dbraw/zinc/25/27/61/487252761.db2.gz KQXDRDBAQQBNCJ-QMMMGPOBSA-N 0 0 169.224 0.967 20 30 ACEDRN C=CC[N@@H+](C)[C@@H](C=C)C(=O)[O-] 383627829 487252855 /nfs/dbraw/zinc/25/28/55/487252855.db2.gz AULQNUPAOQDTAK-ZETCQYMHSA-N 0 0 155.197 0.743 20 30 ACEDRN C=CCOCC[N@@H+](CC)CC(=O)[O-] 385856951 487255307 /nfs/dbraw/zinc/25/53/07/487255307.db2.gz VQHMCFXUCGEGKH-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C=CCOCC[N@@H+](CC(=O)[O-])C1CC1 385849709 487255550 /nfs/dbraw/zinc/25/55/50/487255550.db2.gz TUXKXQSFXXNMIO-UHFFFAOYSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCOCC[N@@H+](C)[C@H](C)C(=O)[O-] 385827494 487255482 /nfs/dbraw/zinc/25/54/82/487255482.db2.gz OAIHXJWUCBCJBT-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C=CCOCCn1cccnc1=O 385452034 487255491 /nfs/dbraw/zinc/25/54/91/487255491.db2.gz TYCXCSJMMXZPHX-UHFFFAOYSA-N 0 0 180.207 0.446 20 30 ACEDRN C=CCOCC[N@H+]1CCC[C@H]1C(=O)[O-] 385857740 487255662 /nfs/dbraw/zinc/25/56/62/487255662.db2.gz VUVMWQONRKMXAY-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCOCC[N@H+]1CCC[C@@H]1C(=O)[O-] 385857737 487255736 /nfs/dbraw/zinc/25/57/36/487255736.db2.gz VUVMWQONRKMXAY-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN C=CCOCCn1ccc(C)nc1=O 385452482 487255912 /nfs/dbraw/zinc/25/59/12/487255912.db2.gz UBNVXGPYFAWCER-UHFFFAOYSA-N 0 0 194.234 0.754 20 30 ACEDRN C=C(C)CCNC(=O)c1cn[nH]n1 386680363 487256257 /nfs/dbraw/zinc/25/62/57/487256257.db2.gz ICIRHGIWDFAKCY-UHFFFAOYSA-N 0 0 180.211 0.501 20 30 ACEDRN C=C(C)CCNC(=O)COC 386740525 487257369 /nfs/dbraw/zinc/25/73/69/487257369.db2.gz YCQDPQDNZPEGPD-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=C(C)CCNS(=O)(=O)CC 387481961 487258039 /nfs/dbraw/zinc/25/80/39/487258039.db2.gz VHMGPCUOCVOAPR-UHFFFAOYSA-N 0 0 177.269 0.892 20 30 ACEDRN C=C(C)CCNC(=O)C(C)(C)O 387513186 487258098 /nfs/dbraw/zinc/25/80/98/487258098.db2.gz YWWOGPGCCDEDNK-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCCC 388301931 487259224 /nfs/dbraw/zinc/25/92/24/487259224.db2.gz NZRLONVAVJSUHO-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C[C@H](CO)NCc1cscn1 388467995 487259694 /nfs/dbraw/zinc/25/96/94/487259694.db2.gz KQOYBEUDDXRSDD-SSDOTTSWSA-N 0 0 184.264 0.780 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC(C)C 388488974 487259782 /nfs/dbraw/zinc/25/97/82/487259782.db2.gz FJBXNCAKSMLFPR-SSDOTTSWSA-N 0 0 172.228 0.241 20 30 ACEDRN C=C(CC)Cn1nccc1C(N)=O 388593106 487260248 /nfs/dbraw/zinc/26/02/48/487260248.db2.gz MQLGBZZTWXEUHX-UHFFFAOYSA-N 0 0 179.223 0.948 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC(C)(C)C 388597465 487260401 /nfs/dbraw/zinc/26/04/01/487260401.db2.gz DHCHNCQNBRFXGR-SSDOTTSWSA-N 0 0 186.255 0.631 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC(C)C 388727093 487261133 /nfs/dbraw/zinc/26/11/33/487261133.db2.gz UGQIYAUUAPBEKM-MRVPVSSYSA-N 0 0 186.255 0.489 20 30 ACEDRN C=C[C@H](CO)Nc1cc(CC)ncn1 389345932 487264028 /nfs/dbraw/zinc/26/40/28/487264028.db2.gz ZYTVQPOUDNJTRI-SECBINFHSA-N 0 0 193.250 0.998 20 30 ACEDRN CC(C)CCC(=O)NCC#CCO 393712903 487269419 /nfs/dbraw/zinc/26/94/19/487269419.db2.gz ZLKQCTLZOOVPJL-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN C=C[C@H](CO)NCc1cc[nH]n1 394258350 487269905 /nfs/dbraw/zinc/26/99/05/487269905.db2.gz JECFAHCVIVJRPT-SSDOTTSWSA-N 0 0 167.212 0.046 20 30 ACEDRN C=CCCn1cc(CO)nn1 404462926 487292003 /nfs/dbraw/zinc/29/20/03/487292003.db2.gz SRIFHXJTJBDZFS-UHFFFAOYSA-N 0 0 153.185 0.347 20 30 ACEDRN C=CCCn1cc(CCCO)nn1 404467319 487292403 /nfs/dbraw/zinc/29/24/03/487292403.db2.gz XCAHXRLBOWUSOH-UHFFFAOYSA-N 0 0 181.239 0.779 20 30 ACEDRN C=CCCNC(=O)N[C@H]1C[C@@H](O)C1 665940415 487317529 /nfs/dbraw/zinc/31/75/29/487317529.db2.gz BDFBINDXLVCMRZ-OCAPTIKFSA-N 0 0 184.239 0.385 20 30 ACEDRN C=CCCNC(=O)NCC1(O)CCC1 665946131 487318291 /nfs/dbraw/zinc/31/82/91/487318291.db2.gz UAYGGMSZBJCAGV-UHFFFAOYSA-N 0 0 198.266 0.777 20 30 ACEDRN CC#CCSCC(=O)N(C)C 590744765 487298712 /nfs/dbraw/zinc/29/87/12/487298712.db2.gz OCNXBRSHRWTBQU-UHFFFAOYSA-N 0 0 171.265 0.831 20 30 ACEDRN C=CCCNC(=O)N1C[C@H](O)C[C@H]1C 665942934 487318022 /nfs/dbraw/zinc/31/80/22/487318022.db2.gz LDCCTKRJRQVSRH-RKDXNWHRSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCCNC(=O)N(C)CCC(N)=O 665942983 487318086 /nfs/dbraw/zinc/31/80/86/487318086.db2.gz LTIIXWPOMVKWIF-UHFFFAOYSA-N 0 0 199.254 0.079 20 30 ACEDRN CO[C@@H]1COC[C@H]1NCC1(C#N)CC1 592154610 487299645 /nfs/dbraw/zinc/29/96/45/487299645.db2.gz FZIGBNNZMIBIFN-RKDXNWHRSA-N 0 0 196.250 0.294 20 30 ACEDRN N#CC[C@@]1(O)CCN(CC(F)F)C1 592151800 487299682 /nfs/dbraw/zinc/29/96/82/487299682.db2.gz RIYRQPOSPBLNQT-MRVPVSSYSA-N 0 0 190.193 0.602 20 30 ACEDRN CC(=O)NCCN(C)CC1(C#N)CC1 592153948 487299725 /nfs/dbraw/zinc/29/97/25/487299725.db2.gz BELJMJUHCPGIMP-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN N#CC[C@]1(O)CCN(CC(F)F)C1 592151802 487299791 /nfs/dbraw/zinc/29/97/91/487299791.db2.gz RIYRQPOSPBLNQT-QMMMGPOBSA-N 0 0 190.193 0.602 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(CC)[C@@H](C)CO 593730058 487299885 /nfs/dbraw/zinc/29/98/85/487299885.db2.gz BFILXNMDVDHKRO-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC(C)c1cc(NC(=O)CC#N)n[nH]1 593743782 487299900 /nfs/dbraw/zinc/29/99/00/487299900.db2.gz FMUVKFGZXUIXCY-UHFFFAOYSA-N 0 0 192.222 1.385 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1cc(C)[nH]n1 593893500 487299960 /nfs/dbraw/zinc/29/99/60/487299960.db2.gz JOEXUXJJPHGBBA-SSDOTTSWSA-N 0 0 192.222 1.206 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1cc(C)[nH]n1 593893507 487299972 /nfs/dbraw/zinc/29/99/72/487299972.db2.gz JOEXUXJJPHGBBA-ZETCQYMHSA-N 0 0 192.222 1.206 20 30 ACEDRN N#Cc1ccc(N[C@H]2C[C@H](O)C2)nc1 596557219 487300908 /nfs/dbraw/zinc/30/09/08/487300908.db2.gz ZJBVHKFENUJLQG-DTORHVGOSA-N 0 0 189.218 0.888 20 30 ACEDRN C[C@@H](CC#N)NCc1nccc(N)n1 602868611 487301573 /nfs/dbraw/zinc/30/15/73/487301573.db2.gz JVZVRAADGVFDTG-ZETCQYMHSA-N 0 0 191.238 0.451 20 30 ACEDRN C[C@H](CC#N)NCc1nccc(N)n1 602868606 487301581 /nfs/dbraw/zinc/30/15/81/487301581.db2.gz JVZVRAADGVFDTG-SSDOTTSWSA-N 0 0 191.238 0.451 20 30 ACEDRN C[C@H]1C(=O)N(C)[C@H](C)[C@H](C)N1CC#N 602849949 487301584 /nfs/dbraw/zinc/30/15/84/487301584.db2.gz SDIWQXKROKNZIM-VGMNWLOBSA-N 0 0 195.266 0.449 20 30 ACEDRN C[C@H]1C(=O)N(C)[C@H](C)[C@@H](C)N1CC#N 602849946 487301589 /nfs/dbraw/zinc/30/15/89/487301589.db2.gz SDIWQXKROKNZIM-HLTSFMKQSA-N 0 0 195.266 0.449 20 30 ACEDRN C[C@@H]1[C@@H](C)N(CC#N)[C@H](C)C(=O)N1C 602849948 487301593 /nfs/dbraw/zinc/30/15/93/487301593.db2.gz SDIWQXKROKNZIM-IWSPIJDZSA-N 0 0 195.266 0.449 20 30 ACEDRN C[C@H]1[C@@H](C)N(C)C(=O)[C@@H](C)N1CC#N 602849947 487301596 /nfs/dbraw/zinc/30/15/96/487301596.db2.gz SDIWQXKROKNZIM-HRDYMLBCSA-N 0 0 195.266 0.449 20 30 ACEDRN C[C@@H](C#N)SCCc1nn[nH]n1 603336528 487301817 /nfs/dbraw/zinc/30/18/17/487301817.db2.gz DMAAWUPDVIOFAS-YFKPBYRVSA-N 0 0 183.240 0.387 20 30 ACEDRN C[C@H](C#N)SCCc1nn[nH]n1 603336527 487301773 /nfs/dbraw/zinc/30/17/73/487301773.db2.gz DMAAWUPDVIOFAS-RXMQYKEDSA-N 0 0 183.240 0.387 20 30 ACEDRN Cc1cc(NC(N)=O)nn1CCC#N 611266853 487306687 /nfs/dbraw/zinc/30/66/87/487306687.db2.gz JCTAEFMODPBUJN-UHFFFAOYSA-N 0 0 193.210 0.596 20 30 ACEDRN N#CC1(Cn2cnc([N+](=O)[O-])n2)CC1 611232826 487306779 /nfs/dbraw/zinc/30/67/79/487306779.db2.gz QYNCWPXXDPYSKK-UHFFFAOYSA-N 0 0 193.166 0.490 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1C[C@H]1C(=O)OC 614530021 487307167 /nfs/dbraw/zinc/30/71/67/487307167.db2.gz XTGFXOPUXKMJAZ-JGVFFNPUSA-N 0 0 197.234 0.488 20 30 ACEDRN C=CCN(C)c1c([N+](=O)[O-])ncn1C 614521965 487307313 /nfs/dbraw/zinc/30/73/13/487307313.db2.gz IQYLQHNMFVUAFM-UHFFFAOYSA-N 0 0 196.210 0.951 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](C)CC(=O)OC 614529973 487307318 /nfs/dbraw/zinc/30/73/18/487307318.db2.gz FISFLDJVEGYMTA-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C(C)CNC(=O)[C@H](C)CC(=O)OC 614529957 487307336 /nfs/dbraw/zinc/30/73/36/487307336.db2.gz FISFLDJVEGYMTA-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN N#CC1(NC(=O)c2ccncn2)CC1 614506269 487307394 /nfs/dbraw/zinc/30/73/94/487307394.db2.gz QYHGKWVCIRBUIB-UHFFFAOYSA-N 0 0 188.190 0.263 20 30 ACEDRN O=C(NCC#CCO)C1CC2(CC2)C1 614511236 487307409 /nfs/dbraw/zinc/30/74/09/487307409.db2.gz RMEWZUBHOVYBEZ-UHFFFAOYSA-N 0 0 193.246 0.289 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCO[C@H]1CC 616244593 487307703 /nfs/dbraw/zinc/30/77/03/487307703.db2.gz UBQPFKLVEKLWPY-VGMNWLOBSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCC[C@@H]2C[C@H]12 616241993 487307789 /nfs/dbraw/zinc/30/77/89/487307789.db2.gz MBJXATFNWZLBIB-KATARQTJSA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 616241997 487307826 /nfs/dbraw/zinc/30/78/26/487307826.db2.gz MBJXATFNWZLBIB-UTINFBMNSA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 616241996 487307861 /nfs/dbraw/zinc/30/78/61/487307861.db2.gz MBJXATFNWZLBIB-RGOKHQFPSA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CCC[C@@H]2C[C@H]12 616241998 487307889 /nfs/dbraw/zinc/30/78/89/487307889.db2.gz MBJXATFNWZLBIB-XFWSIPNHSA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1C(C)C 616229691 487307918 /nfs/dbraw/zinc/30/79/18/487307918.db2.gz UFWNKGOINNTWLH-DJLDLDEBSA-N 0 0 183.251 0.694 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1C(C)C 616229692 487307927 /nfs/dbraw/zinc/30/79/27/487307927.db2.gz UFWNKGOINNTWLH-YIZRAAEISA-N 0 0 183.251 0.694 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CCO[C@H]1CC 616244592 487307932 /nfs/dbraw/zinc/30/79/32/487307932.db2.gz UBQPFKLVEKLWPY-HLTSFMKQSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1cc(C)[nH]n1 621622757 487308255 /nfs/dbraw/zinc/30/82/55/487308255.db2.gz LXABMAIQCPIJFV-SECBINFHSA-N 0 0 195.222 0.594 20 30 ACEDRN C=CCCOCC(=O)Nc1cc[nH]n1 620976116 487308314 /nfs/dbraw/zinc/30/83/14/487308314.db2.gz OZLGHZIHYIQUIM-UHFFFAOYSA-N 0 0 195.222 0.941 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1cc(C)[nH]n1 621622758 487308402 /nfs/dbraw/zinc/30/84/02/487308402.db2.gz LXABMAIQCPIJFV-VIFPVBQESA-N 0 0 195.222 0.594 20 30 ACEDRN C=CCN1CCc2cnc(N)nc2C1 623293697 487308740 /nfs/dbraw/zinc/30/87/40/487308740.db2.gz CQWUNYOAJWNSAV-UHFFFAOYSA-N 0 0 190.250 0.603 20 30 ACEDRN CC#CCN(C)C(=O)COC(F)F 647542377 487311188 /nfs/dbraw/zinc/31/11/88/487311188.db2.gz RSELAIVWKDDRQA-UHFFFAOYSA-N 0 0 191.177 0.707 20 30 ACEDRN CC#CCN(C)C(=O)CCCC(N)=O 647542240 487311246 /nfs/dbraw/zinc/31/12/46/487311246.db2.gz SEAVXMQXKKCUCL-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN CC#CCN(C)C(=O)COC(C)C 647542242 487311276 /nfs/dbraw/zinc/31/12/76/487311276.db2.gz UAOLPEXHSOELTQ-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C2CCC1CC2 665851600 487315828 /nfs/dbraw/zinc/31/58/28/487315828.db2.gz LGQVVEIMLKTYEJ-AMDVSUOASA-N 0 0 181.235 0.687 20 30 ACEDRN C=CCCNC(=O)NC[C@H](C)CO 665840011 487314703 /nfs/dbraw/zinc/31/47/03/487314703.db2.gz YQAQEUNKKZCQIF-QMMMGPOBSA-N 0 0 186.255 0.490 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(OC)CC1 665779080 487314909 /nfs/dbraw/zinc/31/49/09/487314909.db2.gz DBALSOJKESZGBE-SECBINFHSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(OC)CC1 665779081 487315026 /nfs/dbraw/zinc/31/50/26/487315026.db2.gz DBALSOJKESZGBE-VIFPVBQESA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCCNC(=O)NC[C@@H](C)CO 665840010 487315199 /nfs/dbraw/zinc/31/51/99/487315199.db2.gz YQAQEUNKKZCQIF-MRVPVSSYSA-N 0 0 186.255 0.490 20 30 ACEDRN CC#CCNC(=O)N1CC[C@H]1C 665861116 487315358 /nfs/dbraw/zinc/31/53/58/487315358.db2.gz NEAXYFVXXHOMIC-MRVPVSSYSA-N 0 0 166.224 0.814 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C1CCCC1 665866207 487315371 /nfs/dbraw/zinc/31/53/71/487315371.db2.gz FUWUCANEDCZSAR-VIFPVBQESA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1C2CCC1CC2 665851601 487315395 /nfs/dbraw/zinc/31/53/95/487315395.db2.gz LGQVVEIMLKTYEJ-HACHORDNSA-N 0 0 181.235 0.687 20 30 ACEDRN CC#CCNC(=O)N1CC[C@@H]1C 665861117 487315478 /nfs/dbraw/zinc/31/54/78/487315478.db2.gz NEAXYFVXXHOMIC-QMMMGPOBSA-N 0 0 166.224 0.814 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@@H](C)C1CC1 665870401 487315498 /nfs/dbraw/zinc/31/54/98/487315498.db2.gz ZCDUWVRYTKEYFG-IONNQARKSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)CCC 665875484 487315568 /nfs/dbraw/zinc/31/55/68/487315568.db2.gz IDAIDMYYDJCKAC-SFYZADRCSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@@H](C)C1CC1 665870400 487315610 /nfs/dbraw/zinc/31/56/10/487315610.db2.gz ZCDUWVRYTKEYFG-CBAPKCEASA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@H](C)C1CC1 665870399 487315622 /nfs/dbraw/zinc/31/56/22/487315622.db2.gz ZCDUWVRYTKEYFG-APPZFPTMSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@H](C)C1CC1 665870402 487315647 /nfs/dbraw/zinc/31/56/47/487315647.db2.gz ZCDUWVRYTKEYFG-VXNVDRBHSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)CCC 665875483 487315651 /nfs/dbraw/zinc/31/56/51/487315651.db2.gz IDAIDMYYDJCKAC-JGVFFNPUSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C1CCCC1 665866206 487315709 /nfs/dbraw/zinc/31/57/09/487315709.db2.gz FUWUCANEDCZSAR-SECBINFHSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)CCC 665875482 487315737 /nfs/dbraw/zinc/31/57/37/487315737.db2.gz IDAIDMYYDJCKAC-HTQZYQBOSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)CCC 665875485 487315758 /nfs/dbraw/zinc/31/57/58/487315758.db2.gz IDAIDMYYDJCKAC-YUMQZZPRSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(C)(C)CC 665916390 487315990 /nfs/dbraw/zinc/31/59/90/487315990.db2.gz YGJJNEWBKYJNHC-SSDOTTSWSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC1CC1 665884686 487315997 /nfs/dbraw/zinc/31/59/97/487315997.db2.gz JZQFAXKTRUIZRK-VIFPVBQESA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC1CC1 665884685 487316049 /nfs/dbraw/zinc/31/60/49/487316049.db2.gz JZQFAXKTRUIZRK-SECBINFHSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@H](O)C(=O)NC(C)(C)C 665915571 487316209 /nfs/dbraw/zinc/31/62/09/487316209.db2.gz KOCZSGNMCLWKMG-LURJTMIESA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@H](O)C(=O)NC(C)(C)CC 665916391 487316218 /nfs/dbraw/zinc/31/62/18/487316218.db2.gz YGJJNEWBKYJNHC-ZETCQYMHSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(C)(C)C 665915577 487316470 /nfs/dbraw/zinc/31/64/70/487316470.db2.gz KOCZSGNMCLWKMG-ZCFIWIBFSA-N 0 0 157.213 0.448 20 30 ACEDRN C=CCCNC(=O)N[C@@H](C)CC(N)=O 665940718 487317439 /nfs/dbraw/zinc/31/74/39/487317439.db2.gz KHTSQAINSPQNKA-ZETCQYMHSA-N 0 0 199.254 0.126 20 30 ACEDRN C=CCCNC(=O)N1CC[C@H](CO)C1 665940550 487317490 /nfs/dbraw/zinc/31/74/90/487317490.db2.gz FWYGGAMSOQASLY-VIFPVBQESA-N 0 0 198.266 0.586 20 30 ACEDRN C=CCCNC(=O)NC[C@H](O)CC 665940439 487317492 /nfs/dbraw/zinc/31/74/92/487317492.db2.gz BTZKPYCHQAKVOR-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNC(=O)N1CC[C@@H](CO)C1 665940549 487317519 /nfs/dbraw/zinc/31/75/19/487317519.db2.gz FWYGGAMSOQASLY-SECBINFHSA-N 0 0 198.266 0.586 20 30 ACEDRN C=CCCNC(=O)NCC[C@H](C)O 665940705 487317543 /nfs/dbraw/zinc/31/75/43/487317543.db2.gz JYJKDKIRPLCGML-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNC(=O)N[C@H]1C[C@H](O)C1 665940416 487317594 /nfs/dbraw/zinc/31/75/94/487317594.db2.gz BDFBINDXLVCMRZ-ZKCHVHJHSA-N 0 0 184.239 0.385 20 30 ACEDRN C=CCCNC(=O)NC[C@@H](O)CC 665940440 487317629 /nfs/dbraw/zinc/31/76/29/487317629.db2.gz BTZKPYCHQAKVOR-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNC(=O)NC/C=C\CO 665940389 487317637 /nfs/dbraw/zinc/31/76/37/487317637.db2.gz AKAUXTAJNZSPSH-PLNGDYQASA-N 0 0 184.239 0.410 20 30 ACEDRN C=CCCNC(=O)NC/C=C/CO 665940390 487317687 /nfs/dbraw/zinc/31/76/87/487317687.db2.gz AKAUXTAJNZSPSH-SNAWJCMRSA-N 0 0 184.239 0.410 20 30 ACEDRN C=CCCNC(=O)N[C@H](C)CC(N)=O 665940717 487317728 /nfs/dbraw/zinc/31/77/28/487317728.db2.gz KHTSQAINSPQNKA-SSDOTTSWSA-N 0 0 199.254 0.126 20 30 ACEDRN C=CCCNC(=O)NC[C@H](O)C1CC1 665945237 487318014 /nfs/dbraw/zinc/31/80/14/487318014.db2.gz GNBFVIWBPGQAGX-VIFPVBQESA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCCNC(=O)N(C)CCO 665944870 487318025 /nfs/dbraw/zinc/31/80/25/487318025.db2.gz USJDRCQQMYEFEW-UHFFFAOYSA-N 0 0 172.228 0.196 20 30 ACEDRN C=CCCNC(=O)N[C@H](C)CO 665945493 487318035 /nfs/dbraw/zinc/31/80/35/487318035.db2.gz JNCFHGZKWBMWOF-SSDOTTSWSA-N 0 0 172.228 0.243 20 30 ACEDRN C=CCCNC(=O)N(C)C[C@H](C)O 665944916 487318046 /nfs/dbraw/zinc/31/80/46/487318046.db2.gz XADYJZQMGRDQBF-QMMMGPOBSA-N 0 0 186.255 0.585 20 30 ACEDRN C=CCCNC(=O)NCC1(CO)CC1 665945662 487318066 /nfs/dbraw/zinc/31/80/66/487318066.db2.gz IQMPIIKBDCAAOF-UHFFFAOYSA-N 0 0 198.266 0.634 20 30 ACEDRN C=CCCNC(=O)N1C[C@@H](O)C[C@@H]1C 665942933 487318081 /nfs/dbraw/zinc/31/80/81/487318081.db2.gz LDCCTKRJRQVSRH-IUCAKERBSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCCNC(=O)N(CC)CCO 665946108 487318101 /nfs/dbraw/zinc/31/81/01/487318101.db2.gz SUEJUOMWOKQXEI-UHFFFAOYSA-N 0 0 186.255 0.586 20 30 ACEDRN C=CCCNC(=O)N1CCC[C@@H](O)C1 665940974 487318108 /nfs/dbraw/zinc/31/81/08/487318108.db2.gz QNHBWSIGYYBECG-SECBINFHSA-N 0 0 198.266 0.729 20 30 ACEDRN C=CCCNC(=O)N[C@@H]1CCC[C@H]1O 665940829 487318112 /nfs/dbraw/zinc/31/81/12/487318112.db2.gz NJYQVOPDGWOIDO-RKDXNWHRSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCCNC(=O)NC1(CCO)CC1 665942607 487318116 /nfs/dbraw/zinc/31/81/16/487318116.db2.gz HNVBVBSQGYXGOW-UHFFFAOYSA-N 0 0 198.266 0.777 20 30 ACEDRN C=CCCNC(=O)N1CC[C@@](C)(O)C1 665942307 487318142 /nfs/dbraw/zinc/31/81/42/487318142.db2.gz DQYZKQCBLOWXBU-SNVBAGLBSA-N 0 0 198.266 0.729 20 30 ACEDRN C=CCCNC(=O)N1CC[C@](C)(O)C1 665942306 487318175 /nfs/dbraw/zinc/31/81/75/487318175.db2.gz DQYZKQCBLOWXBU-JTQLQIEISA-N 0 0 198.266 0.729 20 30 ACEDRN C=CCCNC(=O)NC1(CO)CCC1 665944888 487318181 /nfs/dbraw/zinc/31/81/81/487318181.db2.gz VNCGJRUFUKERRH-UHFFFAOYSA-N 0 0 198.266 0.777 20 30 ACEDRN C=CCCNC(=O)NC[C@@H](C)O 665942599 487318184 /nfs/dbraw/zinc/31/81/84/487318184.db2.gz HMRBIJKMMUECEU-SSDOTTSWSA-N 0 0 172.228 0.243 20 30 ACEDRN C=CCCNC(=O)N(C)[C@H](C)CO 665942046 487318191 /nfs/dbraw/zinc/31/81/91/487318191.db2.gz BJHAUZNFKAQRDZ-MRVPVSSYSA-N 0 0 186.255 0.585 20 30 ACEDRN C=CCCNC(=O)N(C)C[C@@H](C)O 665943603 487318204 /nfs/dbraw/zinc/31/82/04/487318204.db2.gz XADYJZQMGRDQBF-MRVPVSSYSA-N 0 0 186.255 0.585 20 30 ACEDRN C=CCCNC(=O)N1CC(C)(OC)C1 665944255 487318206 /nfs/dbraw/zinc/31/82/06/487318206.db2.gz KCLHPDDIHQPIFJ-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCNC(=O)N1CC[C@@H](O)[C@H]1C 665941153 487318214 /nfs/dbraw/zinc/31/82/14/487318214.db2.gz UMGCTABEUDXAMH-RKDXNWHRSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCCNC(=O)NC[C@H](C)O 665942600 487318217 /nfs/dbraw/zinc/31/82/17/487318217.db2.gz HMRBIJKMMUECEU-ZETCQYMHSA-N 0 0 172.228 0.243 20 30 ACEDRN C=CCCNC(=O)N(C)CCCO 665943156 487318229 /nfs/dbraw/zinc/31/82/29/487318229.db2.gz PLCTVLPMKLMEKB-UHFFFAOYSA-N 0 0 186.255 0.586 20 30 ACEDRN C=CCCNC(=O)N[C@H](CC)C(N)=O 665941496 487318245 /nfs/dbraw/zinc/31/82/45/487318245.db2.gz ZHWYSDHCOLPCRK-SSDOTTSWSA-N 0 0 199.254 0.126 20 30 ACEDRN C=CCCNC(=O)N[C@@H](C)CO 665944237 487318261 /nfs/dbraw/zinc/31/82/61/487318261.db2.gz JNCFHGZKWBMWOF-ZETCQYMHSA-N 0 0 172.228 0.243 20 30 ACEDRN C=CCCNC(=O)N1C[C@H](O)C[C@@H]1C 665942932 487318265 /nfs/dbraw/zinc/31/82/65/487318265.db2.gz LDCCTKRJRQVSRH-DTWKUNHWSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCCNC(=O)N1C[C@@H](O)C[C@H]1C 665942931 487318269 /nfs/dbraw/zinc/31/82/69/487318269.db2.gz LDCCTKRJRQVSRH-BDAKNGLRSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCCNC(=O)NCC(C)(C)O 665946070 487318273 /nfs/dbraw/zinc/31/82/73/487318273.db2.gz ROIFOPRYQIKUHR-UHFFFAOYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNC(=O)N1CC(OCC)C1 665943626 487318315 /nfs/dbraw/zinc/31/83/15/487318315.db2.gz XSHPGZKIPDHSDD-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCNC(=O)N1CCC[C@H](O)C1 665943271 487318324 /nfs/dbraw/zinc/31/83/24/487318324.db2.gz QNHBWSIGYYBECG-VIFPVBQESA-N 0 0 198.266 0.729 20 30 ACEDRN C=CCCNC(=O)NCCCCO 665942443 487318342 /nfs/dbraw/zinc/31/83/42/487318342.db2.gz GJTPDKKJDJPLAP-UHFFFAOYSA-N 0 0 186.255 0.634 20 30 ACEDRN C=CCCNC(=O)N1CCC[C@H]1CO 665945677 487318350 /nfs/dbraw/zinc/31/83/50/487318350.db2.gz MNAPTAZRYGFWMC-VIFPVBQESA-N 0 0 198.266 0.729 20 30 ACEDRN C=CCCNC(=O)N(C)C1CC(O)C1 665944523 487318357 /nfs/dbraw/zinc/31/83/57/487318357.db2.gz QUSIUPJKVLSJAO-UHFFFAOYSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCCNC(=O)NC[C@@H](O)C1CC1 665945236 487318362 /nfs/dbraw/zinc/31/83/62/487318362.db2.gz GNBFVIWBPGQAGX-SECBINFHSA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCCNC(=O)N1CCC[C@@H]1CO 665945676 487318296 /nfs/dbraw/zinc/31/82/96/487318296.db2.gz MNAPTAZRYGFWMC-SECBINFHSA-N 0 0 198.266 0.729 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(F)(F)F 665946612 487318737 /nfs/dbraw/zinc/31/87/37/487318737.db2.gz QUAQCTIDDHHGJE-LURJTMIESA-N 0 0 197.156 0.602 20 30 ACEDRN C=CCCNC(=O)N(CCO)C1CC1 665947626 487318744 /nfs/dbraw/zinc/31/87/44/487318744.db2.gz UIYQGUIRCHAUTD-UHFFFAOYSA-N 0 0 198.266 0.729 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOC(C)(C)C1 666315920 487327399 /nfs/dbraw/zinc/32/73/99/487327399.db2.gz OUTNEDYYGNQGTH-MRVPVSSYSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC(=O)CC1 665947910 487318771 /nfs/dbraw/zinc/31/87/71/487318771.db2.gz DIWVODSNUZPODQ-JTQLQIEISA-N 0 0 197.234 0.115 20 30 ACEDRN C=CCCNC(=O)NCCCO 665948743 487318777 /nfs/dbraw/zinc/31/87/77/487318777.db2.gz VPJLQGLNWMVBIS-UHFFFAOYSA-N 0 0 172.228 0.244 20 30 ACEDRN C=CCCNC(=O)N1CCC(O)CC1 665947705 487318896 /nfs/dbraw/zinc/31/88/96/487318896.db2.gz WQHRSCFVHNYVFZ-UHFFFAOYSA-N 0 0 198.266 0.729 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(F)(F)F 665946613 487318916 /nfs/dbraw/zinc/31/89/16/487318916.db2.gz QUAQCTIDDHHGJE-ZCFIWIBFSA-N 0 0 197.156 0.602 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCC(=O)CC1 665947911 487318986 /nfs/dbraw/zinc/31/89/86/487318986.db2.gz DIWVODSNUZPODQ-SNVBAGLBSA-N 0 0 197.234 0.115 20 30 ACEDRN C=CCCNC(=O)N1CC[C@H](OC)C1 665946478 487318997 /nfs/dbraw/zinc/31/89/97/487318997.db2.gz MVHTYGAYKLASOJ-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCNC(=O)N1CCN(C)CC1 665948979 487319015 /nfs/dbraw/zinc/31/90/15/487319015.db2.gz YJYKOTLLEDFYRR-UHFFFAOYSA-N 0 0 197.282 0.520 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)C(C)C 666039133 487319418 /nfs/dbraw/zinc/31/94/18/487319418.db2.gz OPPWYRMAXJNGGL-VIFPVBQESA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)C(C)C 666039132 487319593 /nfs/dbraw/zinc/31/95/93/487319593.db2.gz OPPWYRMAXJNGGL-SECBINFHSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CC 666178306 487322614 /nfs/dbraw/zinc/32/26/14/487322614.db2.gz LLXYAYVAOIWGQI-MRVPVSSYSA-N 0 0 157.213 0.402 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CC 666178309 487322834 /nfs/dbraw/zinc/32/28/34/487322834.db2.gz LLXYAYVAOIWGQI-QMMMGPOBSA-N 0 0 157.213 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)CCOC 666181783 487323037 /nfs/dbraw/zinc/32/30/37/487323037.db2.gz HZINEKOLSVERCW-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)CCC 666179013 487323309 /nfs/dbraw/zinc/32/33/09/487323309.db2.gz UVUNHGPGAJKZOS-MRVPVSSYSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)CCC 666179016 487323322 /nfs/dbraw/zinc/32/33/22/487323322.db2.gz UVUNHGPGAJKZOS-QMMMGPOBSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)CCOC 666181784 487323385 /nfs/dbraw/zinc/32/33/85/487323385.db2.gz HZINEKOLSVERCW-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN CC#CCN(C)C(=O)NC[C@H](C)OC 666217813 487325334 /nfs/dbraw/zinc/32/53/34/487325334.db2.gz RUOGPNNKMHRCIH-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)CC(=C)C 666259184 487325603 /nfs/dbraw/zinc/32/56/03/487325603.db2.gz BFAALKJFSRLRPB-VIFPVBQESA-N 0 0 183.251 0.958 20 30 ACEDRN C=C(C)CN(CC)C(=O)[C@H]1CC(=O)N1 666259527 487325911 /nfs/dbraw/zinc/32/59/11/487325911.db2.gz ZSLFFBBXJKCYGF-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(C)CN(CC)C(=O)[C@@H]1CC(=O)N1 666259528 487325930 /nfs/dbraw/zinc/32/59/30/487325930.db2.gz ZSLFFBBXJKCYGF-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)CC(=C)C 666259183 487325963 /nfs/dbraw/zinc/32/59/63/487325963.db2.gz BFAALKJFSRLRPB-SECBINFHSA-N 0 0 183.251 0.958 20 30 ACEDRN CC#CCN(C)C(=O)NC[C@@H](C)OC 666257402 487325978 /nfs/dbraw/zinc/32/59/78/487325978.db2.gz RUOGPNNKMHRCIH-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1cnn(C)c1 666264178 487326593 /nfs/dbraw/zinc/32/65/93/487326593.db2.gz UIMNGLPKDWPWAG-VIFPVBQESA-N 0 0 195.222 0.296 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1cnn(C)c1 666264177 487326603 /nfs/dbraw/zinc/32/66/03/487326603.db2.gz UIMNGLPKDWPWAG-SECBINFHSA-N 0 0 195.222 0.296 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC1CCC1 666294478 487327103 /nfs/dbraw/zinc/32/71/03/487327103.db2.gz YNQGGWAFIHOKKP-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOC(C)(C)C1 666315921 487327141 /nfs/dbraw/zinc/32/71/41/487327141.db2.gz OUTNEDYYGNQGTH-QMMMGPOBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1cn[nH]c1 666324530 487327377 /nfs/dbraw/zinc/32/73/77/487327377.db2.gz KNBYRYNSIMAVEG-MRVPVSSYSA-N 0 0 181.195 0.285 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1cn[nH]c1 666324531 487327435 /nfs/dbraw/zinc/32/74/35/487327435.db2.gz KNBYRYNSIMAVEG-QMMMGPOBSA-N 0 0 181.195 0.285 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC1CCC1 666294479 487327455 /nfs/dbraw/zinc/32/74/55/487327455.db2.gz YNQGGWAFIHOKKP-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@@H]1C[C@H]1C 666404328 487328583 /nfs/dbraw/zinc/32/85/83/487328583.db2.gz DATYOEBZHUQCIO-WEDXCCLWSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@H]1C[C@@H]1C 666404329 487328669 /nfs/dbraw/zinc/32/86/69/487328669.db2.gz DATYOEBZHUQCIO-XKSSXDPKSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@H]1C[C@H]1C 666404326 487328884 /nfs/dbraw/zinc/32/88/84/487328884.db2.gz DATYOEBZHUQCIO-MRTMQBJTSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@@H]1C[C@@H]1C 666404327 487329018 /nfs/dbraw/zinc/32/90/18/487329018.db2.gz DATYOEBZHUQCIO-NRPADANISA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1nccs1 666515560 487330052 /nfs/dbraw/zinc/33/00/52/487330052.db2.gz HBLNRHXMVHQCCG-ZCFIWIBFSA-N 0 0 198.247 0.306 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1nccs1 666515559 487330238 /nfs/dbraw/zinc/33/02/38/487330238.db2.gz HBLNRHXMVHQCCG-LURJTMIESA-N 0 0 198.247 0.306 20 30 ACEDRN C=C[C@H](CO)NC(=O)Nc1ccon1 666518160 487330332 /nfs/dbraw/zinc/33/03/32/487330332.db2.gz FWDHTFDNPFIGCG-ZCFIWIBFSA-N 0 0 197.194 0.343 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCOCC 666618792 487331405 /nfs/dbraw/zinc/33/14/05/487331405.db2.gz FHOUQLKOBWADJY-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCOCC 666618793 487331447 /nfs/dbraw/zinc/33/14/47/487331447.db2.gz FHOUQLKOBWADJY-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1nncs1 666727110 487333335 /nfs/dbraw/zinc/33/33/35/487333335.db2.gz WPEWXAMHKZTFDU-SSDOTTSWSA-N 0 0 199.235 0.414 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1nncs1 666727111 487333400 /nfs/dbraw/zinc/33/34/00/487333400.db2.gz WPEWXAMHKZTFDU-ZETCQYMHSA-N 0 0 199.235 0.414 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CC1CC1 666751718 487334874 /nfs/dbraw/zinc/33/48/74/487334874.db2.gz JYNBXSLWNFFCEO-JTQLQIEISA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CC1CC1 666751719 487335201 /nfs/dbraw/zinc/33/52/01/487335201.db2.gz JYNBXSLWNFFCEO-SNVBAGLBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1CCOCC1 666805938 487338682 /nfs/dbraw/zinc/33/86/82/487338682.db2.gz HMFDHITXEBTDRU-SNVBAGLBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1CCOCC1 666805937 487339174 /nfs/dbraw/zinc/33/91/74/487339174.db2.gz HMFDHITXEBTDRU-JTQLQIEISA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1CCCOC1 666883811 487345041 /nfs/dbraw/zinc/34/50/41/487345041.db2.gz RTSMHBYIOPLKMZ-BDAKNGLRSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1CCCOC1 666883812 487345333 /nfs/dbraw/zinc/34/53/33/487345333.db2.gz RTSMHBYIOPLKMZ-DTWKUNHWSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1CCCOC1 666883813 487345631 /nfs/dbraw/zinc/34/56/31/487345631.db2.gz RTSMHBYIOPLKMZ-IUCAKERBSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CCOC 666885234 487346471 /nfs/dbraw/zinc/34/64/71/487346471.db2.gz NFGHBEZBMXFEIM-SECBINFHSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H]1CCCOC1 666883814 487346525 /nfs/dbraw/zinc/34/65/25/487346525.db2.gz RTSMHBYIOPLKMZ-RKDXNWHRSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CCOC 666885235 487346737 /nfs/dbraw/zinc/34/67/37/487346737.db2.gz NFGHBEZBMXFEIM-VIFPVBQESA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)Cc1ccoc1 666992258 487352029 /nfs/dbraw/zinc/35/20/29/487352029.db2.gz UUWJNYSJIMWJAT-VIFPVBQESA-N 0 0 195.218 0.785 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)Cc1ccoc1 666992257 487352386 /nfs/dbraw/zinc/35/23/86/487352386.db2.gz UUWJNYSJIMWJAT-SECBINFHSA-N 0 0 195.218 0.785 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccoc1C 667032955 487353226 /nfs/dbraw/zinc/35/32/26/487353226.db2.gz ZSQFVIAXUSHDOF-VIFPVBQESA-N 0 0 195.218 0.751 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccoc1C 667032954 487353400 /nfs/dbraw/zinc/35/34/00/487353400.db2.gz ZSQFVIAXUSHDOF-SECBINFHSA-N 0 0 195.218 0.751 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H]1CC1(C)C 667005513 487353577 /nfs/dbraw/zinc/35/35/77/487353577.db2.gz XTCPNOZHIUREIU-GMSGAONNSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC1(C)C 667005071 487353627 /nfs/dbraw/zinc/35/36/27/487353627.db2.gz FYWJDZCUAPYAPN-NKWVEPMBSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CC1(C)C 667005072 487353638 /nfs/dbraw/zinc/35/36/38/487353638.db2.gz FYWJDZCUAPYAPN-RNFRBKRXSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1CC1(C)C 667005514 487353706 /nfs/dbraw/zinc/35/37/06/487353706.db2.gz XTCPNOZHIUREIU-XCBNKYQSSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCCNC(=O)Nc1ncn(C)n1 667138530 487354266 /nfs/dbraw/zinc/35/42/66/487354266.db2.gz KWXFGBZFHIYGTF-UHFFFAOYSA-N 0 0 195.226 0.513 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOCC1(C)C 667119000 487354307 /nfs/dbraw/zinc/35/43/07/487354307.db2.gz FOKSMVZPUKBIAH-MRVPVSSYSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOCC1(C)C 667119001 487354349 /nfs/dbraw/zinc/35/43/49/487354349.db2.gz FOKSMVZPUKBIAH-QMMMGPOBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(C)(C)C 667094344 487354336 /nfs/dbraw/zinc/35/43/36/487354336.db2.gz WFBVNJYYMLSERV-SSDOTTSWSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(C)(C)C 667094345 487354146 /nfs/dbraw/zinc/35/41/46/487354146.db2.gz WFBVNJYYMLSERV-ZETCQYMHSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCc1ccoc1 667161092 487354860 /nfs/dbraw/zinc/35/48/60/487354860.db2.gz VJRFOBAGHXWVAQ-JTQLQIEISA-N 0 0 195.218 0.833 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C)CCCC1 667212245 487354880 /nfs/dbraw/zinc/35/48/80/487354880.db2.gz HZQKINIEJPMUSY-QMMMGPOBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)C1CC1 667280654 487354909 /nfs/dbraw/zinc/35/49/09/487354909.db2.gz OCXQBLPKBXLGKW-VIFPVBQESA-N 0 0 169.224 0.544 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H](C)C1CC1 667153834 487354937 /nfs/dbraw/zinc/35/49/37/487354937.db2.gz XWVJMINANVYQNM-CBAPKCEASA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H](C)C1CC1 667153835 487354960 /nfs/dbraw/zinc/35/49/60/487354960.db2.gz XWVJMINANVYQNM-IONNQARKSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C)CCCC1 667212244 487355009 /nfs/dbraw/zinc/35/50/09/487355009.db2.gz HZQKINIEJPMUSY-MRVPVSSYSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1CCCCO1 667201616 487355027 /nfs/dbraw/zinc/35/50/27/487355027.db2.gz RYDOWLATBLIOQM-DTWKUNHWSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1CCCCO1 667201615 487355040 /nfs/dbraw/zinc/35/50/40/487355040.db2.gz RYDOWLATBLIOQM-BDAKNGLRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1cc(C)on1 667165854 487355059 /nfs/dbraw/zinc/35/50/59/487355059.db2.gz HXYXKGYUTIBTMC-QMMMGPOBSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H](C)C1CC1 667153836 487355184 /nfs/dbraw/zinc/35/51/84/487355184.db2.gz XWVJMINANVYQNM-VXNVDRBHSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)C1CC1 667280653 487355200 /nfs/dbraw/zinc/35/52/00/487355200.db2.gz OCXQBLPKBXLGKW-SECBINFHSA-N 0 0 169.224 0.544 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H]1CCCCO1 667201618 487355217 /nfs/dbraw/zinc/35/52/17/487355217.db2.gz RYDOWLATBLIOQM-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H](C)C1CC1 667153833 487355221 /nfs/dbraw/zinc/35/52/21/487355221.db2.gz XWVJMINANVYQNM-APPZFPTMSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCc1ccoc1 667161093 487355236 /nfs/dbraw/zinc/35/52/36/487355236.db2.gz VJRFOBAGHXWVAQ-SNVBAGLBSA-N 0 0 195.218 0.833 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1cc(C)on1 667165853 487355254 /nfs/dbraw/zinc/35/52/54/487355254.db2.gz HXYXKGYUTIBTMC-MRVPVSSYSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1CCCCO1 667201617 487355260 /nfs/dbraw/zinc/35/52/60/487355260.db2.gz RYDOWLATBLIOQM-IUCAKERBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CCC 667553373 487355693 /nfs/dbraw/zinc/35/56/93/487355693.db2.gz OIYQPBZKJUSASD-ZETCQYMHSA-N 0 0 157.213 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CCC 667553372 487356031 /nfs/dbraw/zinc/35/60/31/487356031.db2.gz OIYQPBZKJUSASD-SSDOTTSWSA-N 0 0 157.213 0.402 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1cc[nH]n1 667425932 487356124 /nfs/dbraw/zinc/35/61/24/487356124.db2.gz QOZSSZKAJRFHHL-QMMMGPOBSA-N 0 0 181.195 0.285 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1cc[nH]n1 667425931 487356144 /nfs/dbraw/zinc/35/61/44/487356144.db2.gz QOZSSZKAJRFHHL-MRVPVSSYSA-N 0 0 181.195 0.285 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1ccnn1C 667760217 487356336 /nfs/dbraw/zinc/35/63/36/487356336.db2.gz JHJGLEIHMXLXOF-SECBINFHSA-N 0 0 195.222 0.296 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@H](C)CC 667764326 487356367 /nfs/dbraw/zinc/35/63/67/487356367.db2.gz XFIADKCENMIIDL-HTQZYQBOSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1ccnn1C 667760218 487356377 /nfs/dbraw/zinc/35/63/77/487356377.db2.gz JHJGLEIHMXLXOF-VIFPVBQESA-N 0 0 195.222 0.296 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCCOCC1 667565972 487356416 /nfs/dbraw/zinc/35/64/16/487356416.db2.gz IYSQUBRFTIPTJW-JTQLQIEISA-N 0 0 199.250 0.172 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1CCOCC1 667743453 487356467 /nfs/dbraw/zinc/35/64/67/487356467.db2.gz HGLWCIPNSSFEKW-VIFPVBQESA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@@H](C)CC 667764327 487356505 /nfs/dbraw/zinc/35/65/05/487356505.db2.gz XFIADKCENMIIDL-JGVFFNPUSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1CCOCC1 667743452 487356608 /nfs/dbraw/zinc/35/66/08/487356608.db2.gz HGLWCIPNSSFEKW-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@H](C)CC 667764328 487356637 /nfs/dbraw/zinc/35/66/37/487356637.db2.gz XFIADKCENMIIDL-SFYZADRCSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCCOCC1 667565973 487356654 /nfs/dbraw/zinc/35/66/54/487356654.db2.gz IYSQUBRFTIPTJW-SNVBAGLBSA-N 0 0 199.250 0.172 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@@H](C)CC 667764329 487357124 /nfs/dbraw/zinc/35/71/24/487357124.db2.gz XFIADKCENMIIDL-YUMQZZPRSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](C)C1 667830224 487357453 /nfs/dbraw/zinc/35/74/53/487357453.db2.gz JXNZGNCLAGZLJS-YUMQZZPRSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)CCOC 667824897 487357461 /nfs/dbraw/zinc/35/74/61/487357461.db2.gz GOOWMUKMASPMOS-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@@H](C)C1 667830221 487357479 /nfs/dbraw/zinc/35/74/79/487357479.db2.gz JXNZGNCLAGZLJS-HTQZYQBOSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC[C@@H](C)C1 667830704 487357494 /nfs/dbraw/zinc/35/74/94/487357494.db2.gz XSRZCZZFFQGSMP-PSASIEDQSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H](C)C1 667830222 487357571 /nfs/dbraw/zinc/35/75/71/487357571.db2.gz JXNZGNCLAGZLJS-JGVFFNPUSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)CCOC 667824896 487357574 /nfs/dbraw/zinc/35/75/74/487357574.db2.gz GOOWMUKMASPMOS-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)CCOC 667824898 487357625 /nfs/dbraw/zinc/35/76/25/487357625.db2.gz GOOWMUKMASPMOS-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@H](C)C1 667830707 487357629 /nfs/dbraw/zinc/35/76/29/487357629.db2.gz XSRZCZZFFQGSMP-WPRPVWTQSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)CCOC 667824899 487357644 /nfs/dbraw/zinc/35/76/44/487357644.db2.gz GOOWMUKMASPMOS-YUMQZZPRSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@@H](C)C1 667830705 487357652 /nfs/dbraw/zinc/35/76/52/487357652.db2.gz XSRZCZZFFQGSMP-SCZZXKLOSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC[C@H](C)C1 667830706 487357660 /nfs/dbraw/zinc/35/76/60/487357660.db2.gz XSRZCZZFFQGSMP-WCBMZHEXSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](C)C1 667830223 487357682 /nfs/dbraw/zinc/35/76/82/487357682.db2.gz JXNZGNCLAGZLJS-SFYZADRCSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC[C@H](C)OC 667918207 487358356 /nfs/dbraw/zinc/35/83/56/487358356.db2.gz XHPQRKPZXXOIEL-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)NCC[C@H](C)OC 667918209 487358373 /nfs/dbraw/zinc/35/83/73/487358373.db2.gz XHPQRKPZXXOIEL-YUMQZZPRSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)NCC[C@@H](C)OC 667918208 487358399 /nfs/dbraw/zinc/35/83/99/487358399.db2.gz XHPQRKPZXXOIEL-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccnn1CC 667925832 487358415 /nfs/dbraw/zinc/35/84/15/487358415.db2.gz NUURWGBBAWPWHJ-ZETCQYMHSA-N 0 0 195.222 0.388 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC[C@@H](C)OC 667918206 487358418 /nfs/dbraw/zinc/35/84/18/487358418.db2.gz XHPQRKPZXXOIEL-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccnn1CC 667925831 487358520 /nfs/dbraw/zinc/35/85/20/487358520.db2.gz NUURWGBBAWPWHJ-SSDOTTSWSA-N 0 0 195.222 0.388 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCO[C@H](C)C1 668028692 487358956 /nfs/dbraw/zinc/35/89/56/487358956.db2.gz GVTLBRALDFOKPL-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCO[C@@H](C)C1 668028694 487359035 /nfs/dbraw/zinc/35/90/35/487359035.db2.gz GVTLBRALDFOKPL-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCO[C@H](C)C1 668028695 487359086 /nfs/dbraw/zinc/35/90/86/487359086.db2.gz GVTLBRALDFOKPL-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)NC(C)(C)COC 668036568 487359096 /nfs/dbraw/zinc/35/90/96/487359096.db2.gz WOXRHRIQVFFROK-ZETCQYMHSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCO[C@@H](C)C1 668028693 487359125 /nfs/dbraw/zinc/35/91/25/487359125.db2.gz GVTLBRALDFOKPL-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(C)(C)COC 668036567 487359136 /nfs/dbraw/zinc/35/91/36/487359136.db2.gz WOXRHRIQVFFROK-SSDOTTSWSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H]1CC 668086942 487359413 /nfs/dbraw/zinc/35/94/13/487359413.db2.gz WTMRNGGGCMUSAV-BDAKNGLRSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@@H]1CC 668086943 487359486 /nfs/dbraw/zinc/35/94/86/487359486.db2.gz WTMRNGGGCMUSAV-DTWKUNHWSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@H]1CC 668086945 487359527 /nfs/dbraw/zinc/35/95/27/487359527.db2.gz WTMRNGGGCMUSAV-RKDXNWHRSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H]1CC 668086944 487359581 /nfs/dbraw/zinc/35/95/81/487359581.db2.gz WTMRNGGGCMUSAV-IUCAKERBSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C(C)C)C1CC1 668151484 487360400 /nfs/dbraw/zinc/36/04/00/487360400.db2.gz FDJHXNYVAWHHFI-SECBINFHSA-N 0 0 183.251 0.933 20 30 ACEDRN C=C[C@H](O)C(=O)N(C(C)C)C1CC1 668151485 487360616 /nfs/dbraw/zinc/36/06/16/487360616.db2.gz FDJHXNYVAWHHFI-VIFPVBQESA-N 0 0 183.251 0.933 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC(F)F 668225297 487360891 /nfs/dbraw/zinc/36/08/91/487360891.db2.gz JNZLHBQXWZYQRQ-YFKPBYRVSA-N 0 0 179.166 0.257 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CC(F)F 668224064 487360967 /nfs/dbraw/zinc/36/09/67/487360967.db2.gz BQBWFVXSCNJCIP-MRVPVSSYSA-N 0 0 193.193 0.647 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CC(F)F 668224065 487361067 /nfs/dbraw/zinc/36/10/67/487361067.db2.gz BQBWFVXSCNJCIP-QMMMGPOBSA-N 0 0 193.193 0.647 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC(F)F 668225296 487361216 /nfs/dbraw/zinc/36/12/16/487361216.db2.gz JNZLHBQXWZYQRQ-RXMQYKEDSA-N 0 0 179.166 0.257 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(=C)CC1 668304428 487361393 /nfs/dbraw/zinc/36/13/93/487361393.db2.gz MNGWGJSZQXVZBF-VIFPVBQESA-N 0 0 181.235 0.712 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCC[C@@H]1C 668321114 487361430 /nfs/dbraw/zinc/36/14/30/487361430.db2.gz MWFPUKNUGBDESD-YIZRAAEISA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCC[C@@H]1C 668321111 487361433 /nfs/dbraw/zinc/36/14/33/487361433.db2.gz MWFPUKNUGBDESD-CIUDSAMLSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C1CCN(C(=O)[C@H]2CC(=O)N2)CC1 668303421 487361511 /nfs/dbraw/zinc/36/15/11/487361511.db2.gz HIYXIUXYOAIRKD-MRVPVSSYSA-N 0 0 194.234 0.054 20 30 ACEDRN C=C1CCN(C(=O)[C@H](O)C2CC2)CC1 668304556 487361647 /nfs/dbraw/zinc/36/16/47/487361647.db2.gz QEQLJDKOAYRPHY-SNVBAGLBSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCC[C@H]1C 668321112 487361652 /nfs/dbraw/zinc/36/16/52/487361652.db2.gz MWFPUKNUGBDESD-HLTSFMKQSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C1CCN(C(=O)[C@@H]2CC(=O)N2)CC1 668303422 487361676 /nfs/dbraw/zinc/36/16/76/487361676.db2.gz HIYXIUXYOAIRKD-QMMMGPOBSA-N 0 0 194.234 0.054 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(=C)CC1 668304427 487361741 /nfs/dbraw/zinc/36/17/41/487361741.db2.gz MNGWGJSZQXVZBF-SECBINFHSA-N 0 0 181.235 0.712 20 30 ACEDRN C=C1CCN(C(=O)[C@@H](O)C2CC2)CC1 668304555 487361776 /nfs/dbraw/zinc/36/17/76/487361776.db2.gz QEQLJDKOAYRPHY-JTQLQIEISA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCC[C@H]1C 668321113 487361844 /nfs/dbraw/zinc/36/18/44/487361844.db2.gz MWFPUKNUGBDESD-VGMNWLOBSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCc1cocn1 668440727 487361938 /nfs/dbraw/zinc/36/19/38/487361938.db2.gz PZWVJEWCLHLIPS-SECBINFHSA-N 0 0 196.206 0.228 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CCC1 668416293 487361951 /nfs/dbraw/zinc/36/19/51/487361951.db2.gz WNUBBWUPLOQUSX-SSDOTTSWSA-N 0 0 155.197 0.202 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CCC1 668416294 487361975 /nfs/dbraw/zinc/36/19/75/487361975.db2.gz WNUBBWUPLOQUSX-ZETCQYMHSA-N 0 0 155.197 0.202 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCc1cocn1 668440729 487362141 /nfs/dbraw/zinc/36/21/41/487362141.db2.gz PZWVJEWCLHLIPS-VIFPVBQESA-N 0 0 196.206 0.228 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1CCC1 668415412 487362205 /nfs/dbraw/zinc/36/22/05/487362205.db2.gz ZSUTZDLXNZSIOP-VIFPVBQESA-N 0 0 169.224 0.592 20 30 ACEDRN C=CCCNC(=O)C(=O)NCC1CC1 668425474 487362231 /nfs/dbraw/zinc/36/22/31/487362231.db2.gz SVPDKIJVKKCVDK-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1CCC1 668415411 487362273 /nfs/dbraw/zinc/36/22/73/487362273.db2.gz ZSUTZDLXNZSIOP-SECBINFHSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCOCC1CC1 668454101 487362461 /nfs/dbraw/zinc/36/24/61/487362461.db2.gz YCDVDIZTQFFAFU-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)NCCOCC1CC1 668454102 487362799 /nfs/dbraw/zinc/36/27/99/487362799.db2.gz YCDVDIZTQFFAFU-VIFPVBQESA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)c1nccs1 668518487 487363132 /nfs/dbraw/zinc/36/31/32/487363132.db2.gz UWKQUGGEUZJSTR-LURJTMIESA-N 0 0 198.247 0.653 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)c1nccs1 668518489 487363391 /nfs/dbraw/zinc/36/33/91/487363391.db2.gz UWKQUGGEUZJSTR-ZCFIWIBFSA-N 0 0 198.247 0.653 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC2(CC1)CC2 668532591 487364008 /nfs/dbraw/zinc/36/40/08/487364008.db2.gz IETYURPCBUCFQC-SECBINFHSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC2(CC1)CC2 668532592 487364033 /nfs/dbraw/zinc/36/40/33/487364033.db2.gz IETYURPCBUCFQC-VIFPVBQESA-N 0 0 195.262 0.936 20 30 ACEDRN C=CC1CCN(C(=O)[C@H](O)C=C)CC1 668568512 487364145 /nfs/dbraw/zinc/36/41/45/487364145.db2.gz BUVHJUDMGZLVJU-SNVBAGLBSA-N 0 0 195.262 0.958 20 30 ACEDRN C=CC1CCN(C(=O)[C@@H](O)C=C)CC1 668568511 487364459 /nfs/dbraw/zinc/36/44/59/487364459.db2.gz BUVHJUDMGZLVJU-JTQLQIEISA-N 0 0 195.262 0.958 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)CC1CC1 668622497 487365017 /nfs/dbraw/zinc/36/50/17/487365017.db2.gz ARDLXNPADPGTFX-VIFPVBQESA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)CC1CC1 668622496 487365157 /nfs/dbraw/zinc/36/51/57/487365157.db2.gz ARDLXNPADPGTFX-SECBINFHSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1CC1(C)C 668645873 487365314 /nfs/dbraw/zinc/36/53/14/487365314.db2.gz BVODHCICUJPEBJ-JGVFFNPUSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1CC1(C)C 668645874 487365362 /nfs/dbraw/zinc/36/53/62/487365362.db2.gz BVODHCICUJPEBJ-SFYZADRCSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1CC1(C)C 668645875 487365593 /nfs/dbraw/zinc/36/55/93/487365593.db2.gz BVODHCICUJPEBJ-YUMQZZPRSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H]1CC1(C)C 668645872 487365604 /nfs/dbraw/zinc/36/56/04/487365604.db2.gz BVODHCICUJPEBJ-HTQZYQBOSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@]1(C)CCOC1 668711801 487367848 /nfs/dbraw/zinc/36/78/48/487367848.db2.gz UBUYGHWFUYLVQA-WCBMZHEXSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@]1(C)CCOC1 668711798 487368042 /nfs/dbraw/zinc/36/80/42/487368042.db2.gz UBUYGHWFUYLVQA-PSASIEDQSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@]1(C)CCOC1 668711803 487368046 /nfs/dbraw/zinc/36/80/46/487368046.db2.gz UBUYGHWFUYLVQA-WPRPVWTQSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@]1(C)CCOC1 668711800 487368111 /nfs/dbraw/zinc/36/81/11/487368111.db2.gz UBUYGHWFUYLVQA-SCZZXKLOSA-N 0 0 199.250 0.076 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H](O)C1CC1 668854089 487368934 /nfs/dbraw/zinc/36/89/34/487368934.db2.gz BZIVWNWVFNFMDC-APPZFPTMSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOC[C@@H]1CC 668827890 487369024 /nfs/dbraw/zinc/36/90/24/487369024.db2.gz PNTCPUHENJLARJ-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOC[C@@H]1CC 668827891 487369045 /nfs/dbraw/zinc/36/90/45/487369045.db2.gz PNTCPUHENJLARJ-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H]1CCNC1=O 668854251 487369047 /nfs/dbraw/zinc/36/90/47/487369047.db2.gz DLBACYWDQLSWDD-SFYZADRCSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H](O)C1CC1 668854095 487369049 /nfs/dbraw/zinc/36/90/49/487369049.db2.gz BZIVWNWVFNFMDC-VXNVDRBHSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOC[C@H]1CC 668827892 487369059 /nfs/dbraw/zinc/36/90/59/487369059.db2.gz PNTCPUHENJLARJ-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOC[C@H]1CC 668827889 487369064 /nfs/dbraw/zinc/36/90/64/487369064.db2.gz PNTCPUHENJLARJ-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H]1CCNC1=O 668854253 487369078 /nfs/dbraw/zinc/36/90/78/487369078.db2.gz DLBACYWDQLSWDD-YUMQZZPRSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H]1CCNC1=O 668854249 487369247 /nfs/dbraw/zinc/36/92/47/487369247.db2.gz DLBACYWDQLSWDD-JGVFFNPUSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H](O)C1CC1 668854092 487369331 /nfs/dbraw/zinc/36/93/31/487369331.db2.gz BZIVWNWVFNFMDC-IONNQARKSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H]1CCNC1=O 668854246 487369343 /nfs/dbraw/zinc/36/93/43/487369343.db2.gz DLBACYWDQLSWDD-HTQZYQBOSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H](O)C1CC1 668854091 487369446 /nfs/dbraw/zinc/36/94/46/487369446.db2.gz BZIVWNWVFNFMDC-CBAPKCEASA-N 0 0 183.251 0.838 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C[C@H]1CC(=O)N1 668854873 487369645 /nfs/dbraw/zinc/36/96/45/487369645.db2.gz OUIVDOUAKJIABL-SFYZADRCSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C[C@@H]1CC(=O)N1 668854871 487369657 /nfs/dbraw/zinc/36/96/57/487369657.db2.gz OUIVDOUAKJIABL-HTQZYQBOSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCC1CC1 668918621 487369668 /nfs/dbraw/zinc/36/96/68/487369668.db2.gz DKCMFGIMLNHTTJ-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCC1CC1 668918622 487369687 /nfs/dbraw/zinc/36/96/87/487369687.db2.gz DKCMFGIMLNHTTJ-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H](O)C=C 668855110 487369726 /nfs/dbraw/zinc/36/97/26/487369726.db2.gz ULWQVBFEHGIZIO-YUMQZZPRSA-N 0 0 169.224 0.614 20 30 ACEDRN C=CC[C@H](C)NC(=O)C[C@H]1CC(=O)N1 668854874 487369817 /nfs/dbraw/zinc/36/98/17/487369817.db2.gz OUIVDOUAKJIABL-YUMQZZPRSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H](O)C=C 668855107 487369835 /nfs/dbraw/zinc/36/98/35/487369835.db2.gz ULWQVBFEHGIZIO-HTQZYQBOSA-N 0 0 169.224 0.614 20 30 ACEDRN C=CC[C@H](C)NC(=O)C[C@@H]1CC(=O)N1 668854872 487369888 /nfs/dbraw/zinc/36/98/88/487369888.db2.gz OUIVDOUAKJIABL-JGVFFNPUSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H](O)C=C 668855109 487369920 /nfs/dbraw/zinc/36/99/20/487369920.db2.gz ULWQVBFEHGIZIO-SFYZADRCSA-N 0 0 169.224 0.614 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H](O)C=C 668855108 487369974 /nfs/dbraw/zinc/36/99/74/487369974.db2.gz ULWQVBFEHGIZIO-JGVFFNPUSA-N 0 0 169.224 0.614 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)C1CCC1 668953384 487370172 /nfs/dbraw/zinc/37/01/72/487370172.db2.gz NFBCDOTVIFFRHJ-VIFPVBQESA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CC=CCC1 668925333 487370215 /nfs/dbraw/zinc/37/02/15/487370215.db2.gz YXHVYRFUMLXOAX-DTWKUNHWSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)C1CCC1 668953383 487370284 /nfs/dbraw/zinc/37/02/84/487370284.db2.gz NFBCDOTVIFFRHJ-SECBINFHSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CC=CCC1 668925335 487370388 /nfs/dbraw/zinc/37/03/88/487370388.db2.gz YXHVYRFUMLXOAX-RKDXNWHRSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC=CCC1 668925334 487370405 /nfs/dbraw/zinc/37/04/05/487370405.db2.gz YXHVYRFUMLXOAX-IUCAKERBSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC=CCC1 668925331 487370419 /nfs/dbraw/zinc/37/04/19/487370419.db2.gz YXHVYRFUMLXOAX-BDAKNGLRSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](COC)C1 669031717 487370586 /nfs/dbraw/zinc/37/05/86/487370586.db2.gz QRWAOCUMVNGVDA-IUCAKERBSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](COC)C1 669031712 487370632 /nfs/dbraw/zinc/37/06/32/487370632.db2.gz QRWAOCUMVNGVDA-BDAKNGLRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)Cc1ccon1 669047638 487370651 /nfs/dbraw/zinc/37/06/51/487370651.db2.gz BOZMXMCMNRLDQY-MRVPVSSYSA-N 0 0 196.206 0.180 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](C)C[C@H]1C 669065798 487370694 /nfs/dbraw/zinc/37/06/94/487370694.db2.gz OGBBLSDEOKEGBQ-HLTSFMKQSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](C)C[C@@H]1C 669065799 487370700 /nfs/dbraw/zinc/37/07/00/487370700.db2.gz OGBBLSDEOKEGBQ-VGMNWLOBSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H](C)C[C@H]1C 669065801 487370750 /nfs/dbraw/zinc/37/07/50/487370750.db2.gz OGBBLSDEOKEGBQ-YIZRAAEISA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H](C)C[C@@H]1C 669065793 487370847 /nfs/dbraw/zinc/37/08/47/487370847.db2.gz OGBBLSDEOKEGBQ-CIUDSAMLSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)Cc1ccon1 669047639 487370850 /nfs/dbraw/zinc/37/08/50/487370850.db2.gz BOZMXMCMNRLDQY-QMMMGPOBSA-N 0 0 196.206 0.180 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@@H](COC)C1 669031720 487370858 /nfs/dbraw/zinc/37/08/58/487370858.db2.gz QRWAOCUMVNGVDA-RKDXNWHRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H](COC)C1 669031715 487370890 /nfs/dbraw/zinc/37/08/90/487370890.db2.gz QRWAOCUMVNGVDA-DTWKUNHWSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)[C@@H]1CCOC1 669201617 487370957 /nfs/dbraw/zinc/37/09/57/487370957.db2.gz RSUBYIZWJXUTHV-HLTSFMKQSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C1CCC1 669246787 487370970 /nfs/dbraw/zinc/37/09/70/487370970.db2.gz NTVJFFGWWPZKDI-MRVPVSSYSA-N 0 0 169.224 0.544 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)[C@H]1CCOC1 669201618 487370975 /nfs/dbraw/zinc/37/09/75/487370975.db2.gz RSUBYIZWJXUTHV-VGMNWLOBSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCC1CC1 669282669 487370992 /nfs/dbraw/zinc/37/09/92/487370992.db2.gz OYWLKBORVDYXPQ-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCSC1 669282298 487371224 /nfs/dbraw/zinc/37/12/24/487371224.db2.gz JVXHRTCTRULURI-RQJHMYQMSA-N 0 0 187.264 0.155 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCC1CC1 669282670 487371009 /nfs/dbraw/zinc/37/10/09/487371009.db2.gz OYWLKBORVDYXPQ-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC1CC1 669281607 487371022 /nfs/dbraw/zinc/37/10/22/487371022.db2.gz POHUXWFNAKWLDZ-QMMMGPOBSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCc1ccc[nH]1 669298099 487371031 /nfs/dbraw/zinc/37/10/31/487371031.db2.gz PAWUMHZGZAQRQP-SNVBAGLBSA-N 0 0 194.234 0.568 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC1CC1 669281606 487371058 /nfs/dbraw/zinc/37/10/58/487371058.db2.gz POHUXWFNAKWLDZ-MRVPVSSYSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)C1CCC1 669246824 487371117 /nfs/dbraw/zinc/37/11/17/487371117.db2.gz LALKSPJRDCABJN-JTQLQIEISA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCc1ccc[nH]1 669298098 487371120 /nfs/dbraw/zinc/37/11/20/487371120.db2.gz PAWUMHZGZAQRQP-JTQLQIEISA-N 0 0 194.234 0.568 20 30 ACEDRN C=C[C@H](O)C(=O)NC(C)(C)C1CC1 669163357 487371159 /nfs/dbraw/zinc/37/11/59/487371159.db2.gz KOZKGUXCNSMWCY-QMMMGPOBSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(C)(C)C1CC1 669163356 487371172 /nfs/dbraw/zinc/37/11/72/487371172.db2.gz KOZKGUXCNSMWCY-MRVPVSSYSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)[C@@H]1CCOC1 669201619 487371179 /nfs/dbraw/zinc/37/11/79/487371179.db2.gz RSUBYIZWJXUTHV-YIZRAAEISA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(C)(C)OC 669265474 487371206 /nfs/dbraw/zinc/37/12/06/487371206.db2.gz UBYMGLDRGWCUFX-SSDOTTSWSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CCSC1 669282297 487371208 /nfs/dbraw/zinc/37/12/08/487371208.db2.gz JVXHRTCTRULURI-RNFRBKRXSA-N 0 0 187.264 0.155 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)[C@H]1CCOC1 669201616 487371211 /nfs/dbraw/zinc/37/12/11/487371211.db2.gz RSUBYIZWJXUTHV-CIUDSAMLSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CCSC1 669282296 487371218 /nfs/dbraw/zinc/37/12/18/487371218.db2.gz JVXHRTCTRULURI-NKWVEPMBSA-N 0 0 187.264 0.155 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)C1CCC1 669246825 487371227 /nfs/dbraw/zinc/37/12/27/487371227.db2.gz LALKSPJRDCABJN-SNVBAGLBSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCSC1 669282295 487371233 /nfs/dbraw/zinc/37/12/33/487371233.db2.gz JVXHRTCTRULURI-BQBZGAKWSA-N 0 0 187.264 0.155 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C1CCC1 669246788 487371252 /nfs/dbraw/zinc/37/12/52/487371252.db2.gz NTVJFFGWWPZKDI-QMMMGPOBSA-N 0 0 169.224 0.544 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(C)(C)OC 669265475 487371285 /nfs/dbraw/zinc/37/12/85/487371285.db2.gz UBYMGLDRGWCUFX-ZETCQYMHSA-N 0 0 187.239 0.075 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@@H](C)C2CC2)C1 890524023 582456271 /nfs/dbraw/zinc/45/62/71/582456271.db2.gz YLXSBJJLZMLPLC-QMMMGPOBSA-N 0 0 193.246 0.239 20 30 ACEDRN C#CC1(O)CN(C(=O)C[C@H](C)CC)C1 890525537 582456301 /nfs/dbraw/zinc/45/63/01/582456301.db2.gz ZTZTULIXWFIMMM-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)/C(=C/C)CC)C1 890523362 582456305 /nfs/dbraw/zinc/45/63/05/582456305.db2.gz ALPYGGUMUBBFGR-RUDMXATFSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C(\C)CC)C1 890526510 582456346 /nfs/dbraw/zinc/45/63/46/582456346.db2.gz YFRCSLHQQXTUPP-RMKNXTFCSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@H](F)C(C)C)C1 890524332 582456348 /nfs/dbraw/zinc/45/63/48/582456348.db2.gz KGDANPJOUHOHJL-MRVPVSSYSA-N 0 0 199.225 0.187 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C(/C)CC)C1 890526511 582456361 /nfs/dbraw/zinc/45/63/61/582456361.db2.gz YFRCSLHQQXTUPP-TWGQIWQCSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@H]2CC2(C)C)C1 890523319 582456366 /nfs/dbraw/zinc/45/63/66/582456366.db2.gz XOSSICNMGOSTGG-MRVPVSSYSA-N 0 0 193.246 0.239 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C(\C)Cl)C1 890527704 582456367 /nfs/dbraw/zinc/45/63/67/582456367.db2.gz XINVLCFHFJFOBK-QPJJXVBHSA-N 0 0 199.637 0.336 20 30 ACEDRN C#CC1(O)CN(C(=O)C2(CC)CC2)C1 890523103 582456371 /nfs/dbraw/zinc/45/63/71/582456371.db2.gz LETPWLKDQMGKDJ-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@H](C)C(C)C)C1 890522107 582456378 /nfs/dbraw/zinc/45/63/78/582456378.db2.gz CQZUPMYSKUAKOP-SECBINFHSA-N 0 0 195.262 0.485 20 30 ACEDRN C#CC1(O)CN(C(=O)C(C)(C)C=C)C1 890525981 582456395 /nfs/dbraw/zinc/45/63/95/582456395.db2.gz NGHZLVVLSVDNLP-UHFFFAOYSA-N 0 0 193.246 0.405 20 30 ACEDRN C#CC1(O)CN(C(=O)CCCC=C)C1 890523884 582456416 /nfs/dbraw/zinc/45/64/16/582456416.db2.gz RWMUTDFPGHYWBC-UHFFFAOYSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)C(C)=C(C)C)C1 890523963 582456418 /nfs/dbraw/zinc/45/64/18/582456418.db2.gz VYMYLXNDBDKAJQ-UHFFFAOYSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)C2CC=CC2)C1 890523260 582456425 /nfs/dbraw/zinc/45/64/25/582456425.db2.gz NGQUOCADJHHLEB-UHFFFAOYSA-N 0 0 191.230 0.159 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@@H](F)C(C)C)C1 890524333 582456427 /nfs/dbraw/zinc/45/64/27/582456427.db2.gz KGDANPJOUHOHJL-QMMMGPOBSA-N 0 0 199.225 0.187 20 30 ACEDRN C#CC1(O)CN(C(=O)/C(=C\C)CC)C1 890523363 582456428 /nfs/dbraw/zinc/45/64/28/582456428.db2.gz ALPYGGUMUBBFGR-WTKPLQERSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)CCC2CC2)C1 890523525 582456442 /nfs/dbraw/zinc/45/64/42/582456442.db2.gz RKMGCGBHYONWCG-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C#CC1(O)CN(C(=O)C[C@@H](C)CC)C1 890525538 582456444 /nfs/dbraw/zinc/45/64/44/582456444.db2.gz ZTZTULIXWFIMMM-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@@H](C)C(C)C)C1 890522108 582456468 /nfs/dbraw/zinc/45/64/68/582456468.db2.gz CQZUPMYSKUAKOP-VIFPVBQESA-N 0 0 195.262 0.485 20 30 ACEDRN C#CC1(O)CN(C(=O)C=C2CCC2)C1 890524011 582456476 /nfs/dbraw/zinc/45/64/76/582456476.db2.gz XZHOCJRKBSQTRJ-UHFFFAOYSA-N 0 0 191.230 0.303 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@H](C)C2CC2)C1 890524022 582456484 /nfs/dbraw/zinc/45/64/84/582456484.db2.gz YLXSBJJLZMLPLC-MRVPVSSYSA-N 0 0 193.246 0.239 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C(/C)Cl)C1 890527701 582456489 /nfs/dbraw/zinc/45/64/89/582456489.db2.gz XINVLCFHFJFOBK-DAXSKMNVSA-N 0 0 199.637 0.336 20 30 ACEDRN C#CCCNC(=O)CSCC#C 888975824 582457482 /nfs/dbraw/zinc/45/74/82/582457482.db2.gz RMUONPLDEXADLJ-UHFFFAOYSA-N 0 0 181.260 0.492 20 30 ACEDRN C#CCCNC(=O)c1cc(CC)on1 888976020 582458067 /nfs/dbraw/zinc/45/80/67/582458067.db2.gz YQJWNLMJJUEIKR-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CC#CC(=O)NCC[C@@H](O)C1CC1 890720309 582459621 /nfs/dbraw/zinc/45/96/21/582459621.db2.gz ONSUDIFEEBAEDW-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC[C@H](O)C1CC1 890722124 582459649 /nfs/dbraw/zinc/45/96/49/582459649.db2.gz CQPHAINJOZDCNX-CBAPKCEASA-N 0 0 196.250 0.423 20 30 ACEDRN CC#CC(=O)NCC[C@H](O)C1CC1 890720315 582459767 /nfs/dbraw/zinc/45/97/67/582459767.db2.gz ONSUDIFEEBAEDW-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN N#CCC(=O)NCC[C@@H](O)C1CC1 890721155 582459871 /nfs/dbraw/zinc/45/98/71/582459871.db2.gz XTCDPKZLOVDLQT-MRVPVSSYSA-N 0 0 182.223 0.177 20 30 ACEDRN COC(=O)C#Cc1ccccc1O 238349243 582459878 /nfs/dbraw/zinc/45/98/78/582459878.db2.gz KMRKHDIRNJSTSB-UHFFFAOYSA-N 0 0 176.171 0.917 20 30 ACEDRN C[C@H](C#N)C(=O)NCC[C@@H](O)C1CC1 890722128 582460131 /nfs/dbraw/zinc/46/01/31/582460131.db2.gz CQPHAINJOZDCNX-VXNVDRBHSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC[C@@H](O)C1CC1 890722126 582460135 /nfs/dbraw/zinc/46/01/35/582460135.db2.gz CQPHAINJOZDCNX-IONNQARKSA-N 0 0 196.250 0.423 20 30 ACEDRN N#CCC(=O)NCC[C@H](O)C1CC1 890721218 582460203 /nfs/dbraw/zinc/46/02/03/582460203.db2.gz XTCDPKZLOVDLQT-QMMMGPOBSA-N 0 0 182.223 0.177 20 30 ACEDRN COC1=CN(C)CCC1=O 238375941 582460238 /nfs/dbraw/zinc/46/02/38/582460238.db2.gz AEEUOWCKFLBIHH-UHFFFAOYSA-N 0 0 141.170 0.379 20 30 ACEDRN C[C@H](C#N)C(=O)NCC[C@H](O)C1CC1 890722112 582460239 /nfs/dbraw/zinc/46/02/39/582460239.db2.gz CQPHAINJOZDCNX-APPZFPTMSA-N 0 0 196.250 0.423 20 30 ACEDRN C=CCOc1cccnc1C(N)=O 238663290 582460557 /nfs/dbraw/zinc/46/05/57/582460557.db2.gz OIVIHEQWRVCBBF-UHFFFAOYSA-N 0 0 178.191 0.745 20 30 ACEDRN O=C(NCC#CCO)c1ccccc1 238673223 582460908 /nfs/dbraw/zinc/46/09/08/582460908.db2.gz LDRWEGMXYUFAJB-UHFFFAOYSA-N 0 0 189.214 0.412 20 30 ACEDRN N#CCCN1CCC[C@]12CCOC2=O 778243091 582464465 /nfs/dbraw/zinc/46/44/65/582464465.db2.gz ACCHKHIIPJAVRB-SNVBAGLBSA-N 0 0 194.234 0.682 20 30 ACEDRN N#CCCN1CCC[C@@]12CCOC2=O 778243083 582464797 /nfs/dbraw/zinc/46/47/97/582464797.db2.gz ACCHKHIIPJAVRB-JTQLQIEISA-N 0 0 194.234 0.682 20 30 ACEDRN CC#CCNC(=O)NCCCF 393376090 582465598 /nfs/dbraw/zinc/46/55/98/582465598.db2.gz VNVAKRJPEMSBHT-UHFFFAOYSA-N 0 0 172.203 0.669 20 30 ACEDRN C=CCCCC(=O)N(C)CCC(N)=O 804744153 582469496 /nfs/dbraw/zinc/46/94/96/582469496.db2.gz AHDAWDSGHDHPAD-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C#CCCCC(=O)N(C)CCC(N)=O 804744298 582470313 /nfs/dbraw/zinc/47/03/13/582470313.db2.gz KAMDLQCSMCAMFN-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN COC/C=C/C(=O)N[C@H](C#N)C(C)C 804781954 582471860 /nfs/dbraw/zinc/47/18/60/582471860.db2.gz LKBNBZGWVXAZHJ-XNPJLODASA-N 0 0 196.250 0.853 20 30 ACEDRN COC/C=C/C(=O)N[C@@H](C#N)C(C)C 804781951 582471956 /nfs/dbraw/zinc/47/19/56/582471956.db2.gz LKBNBZGWVXAZHJ-MOVJSRMASA-N 0 0 196.250 0.853 20 30 ACEDRN COC/C=C\C(=O)N[C@H](C#N)C(C)C 804781955 582472020 /nfs/dbraw/zinc/47/20/20/582472020.db2.gz LKBNBZGWVXAZHJ-XRVBUDJMSA-N 0 0 196.250 0.853 20 30 ACEDRN COC/C=C\C(=O)N[C@@H](C#N)C(C)C 804781953 582472051 /nfs/dbraw/zinc/47/20/51/582472051.db2.gz LKBNBZGWVXAZHJ-WBSSQXGSSA-N 0 0 196.250 0.853 20 30 ACEDRN C#CCOCCOC(=O)CCCC#N 813077525 582473330 /nfs/dbraw/zinc/47/33/30/582473330.db2.gz YPKYMWWLAODNCN-UHFFFAOYSA-N 0 0 195.218 0.873 20 30 ACEDRN C=C[C@@H](C)ON=Cc1ncnn1C 844621335 582474395 /nfs/dbraw/zinc/47/43/95/582474395.db2.gz YMIIAYXFUFOIQA-SSDOTTSWSA-N 0 0 180.211 0.740 20 30 ACEDRN C=C[C@H](C)ON=Cc1ncnn1C 844621337 582474404 /nfs/dbraw/zinc/47/44/04/582474404.db2.gz YMIIAYXFUFOIQA-ZETCQYMHSA-N 0 0 180.211 0.740 20 30 ACEDRN C=C[C@H](C)ONC(=O)NC[C@@H](C)O 845623744 582474505 /nfs/dbraw/zinc/47/45/05/582474505.db2.gz QGUPGTOJYCOJQX-RQJHMYQMSA-N 0 0 188.227 0.173 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NC[C@@H](C)O 845623741 582474651 /nfs/dbraw/zinc/47/46/51/582474651.db2.gz QGUPGTOJYCOJQX-RNFRBKRXSA-N 0 0 188.227 0.173 20 30 ACEDRN C=C[C@@H](O)C(=O)NC/C=C/Cl 891201738 582474906 /nfs/dbraw/zinc/47/49/06/582474906.db2.gz YOPKFOIOVALCQX-FCJGRKLLSA-N 0 0 175.615 0.402 20 30 ACEDRN C=C[C@H](O)C(=O)NC/C=C\Cl 891201740 582474921 /nfs/dbraw/zinc/47/49/21/582474921.db2.gz YOPKFOIOVALCQX-SYDCGGLASA-N 0 0 175.615 0.402 20 30 ACEDRN N#CCC(=O)NC/C=C/Cl 891203815 582474973 /nfs/dbraw/zinc/47/49/73/582474973.db2.gz AOFLDIWHSLHVOZ-HNQUOIGGSA-N 0 0 158.588 0.769 20 30 ACEDRN C=C[C@@H](O)C(=O)NC/C=C\Cl 891201739 582474977 /nfs/dbraw/zinc/47/49/77/582474977.db2.gz YOPKFOIOVALCQX-KGJQDRRLSA-N 0 0 175.615 0.402 20 30 ACEDRN C=C[C@H](O)C(=O)NC/C=C/Cl 891201741 582475030 /nfs/dbraw/zinc/47/50/30/582475030.db2.gz YOPKFOIOVALCQX-YUDCMIJISA-N 0 0 175.615 0.402 20 30 ACEDRN N#CCC(=O)NC/C=C\Cl 891203816 582475131 /nfs/dbraw/zinc/47/51/31/582475131.db2.gz AOFLDIWHSLHVOZ-IWQZZHSRSA-N 0 0 158.588 0.769 20 30 ACEDRN CC(N=Nc1nc[nH]n1)[C@H]1CCCO1 807996869 582475363 /nfs/dbraw/zinc/47/53/63/582475363.db2.gz LRKLRHUEPRXMSM-SSDOTTSWSA-N 0 0 195.226 0.772 20 30 ACEDRN CC(N=Nc1nc[nH]n1)[C@@H]1CCCO1 807996870 582475579 /nfs/dbraw/zinc/47/55/79/582475579.db2.gz LRKLRHUEPRXMSM-ZETCQYMHSA-N 0 0 195.226 0.772 20 30 ACEDRN C[C@H]1CC(N=Nc2nc[nH]n2)CCO1 807998188 582475758 /nfs/dbraw/zinc/47/57/58/582475758.db2.gz UBLHLLLZSNNWCO-LURJTMIESA-N 0 0 195.226 0.772 20 30 ACEDRN C[C@@H]1CC(N=Nc2nc[nH]n2)CCO1 807998189 582475843 /nfs/dbraw/zinc/47/58/43/582475843.db2.gz UBLHLLLZSNNWCO-ZCFIWIBFSA-N 0 0 195.226 0.772 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1n[nH]cc1C 846553066 582476886 /nfs/dbraw/zinc/47/68/86/582476886.db2.gz WSDZFCUDABUCPJ-ZETCQYMHSA-N 0 0 195.222 0.954 20 30 ACEDRN C=C[C@H](C)ONC(=O)C1=CCOCC1 846549117 582476890 /nfs/dbraw/zinc/47/68/90/582476890.db2.gz MVYYKYIKPHQKCN-QMMMGPOBSA-N 0 0 197.234 0.955 20 30 ACEDRN N#CCN(CCF)C1CC1 23804171 582476982 /nfs/dbraw/zinc/47/69/82/582476982.db2.gz QJNMTTVEYORZGP-UHFFFAOYSA-N 0 0 142.177 0.944 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C1=CCOCC1 846549114 582477075 /nfs/dbraw/zinc/47/70/75/582477075.db2.gz MVYYKYIKPHQKCN-MRVPVSSYSA-N 0 0 197.234 0.955 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cocn1 846546550 582477086 /nfs/dbraw/zinc/47/70/86/582477086.db2.gz WQNBHCCEOFYDQY-LURJTMIESA-N 0 0 182.179 0.911 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1n[nH]cc1C 846553065 582477138 /nfs/dbraw/zinc/47/71/38/582477138.db2.gz WSDZFCUDABUCPJ-SSDOTTSWSA-N 0 0 195.222 0.954 20 30 ACEDRN C=CCc1c(O)n2nccc2[nH]c1=O 238096179 582477163 /nfs/dbraw/zinc/47/71/63/582477163.db2.gz QWMKFDPMSXOFCW-LURJTMIESA-N 0 0 191.190 0.668 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cocn1 846546552 582477248 /nfs/dbraw/zinc/47/72/48/582477248.db2.gz WQNBHCCEOFYDQY-ZCFIWIBFSA-N 0 0 182.179 0.911 20 30 ACEDRN C#CCN(C)C(=O)C(C)(C)OC(C)=O 790965021 582477376 /nfs/dbraw/zinc/47/73/76/582477376.db2.gz ZZBDPCKAAUVTDC-UHFFFAOYSA-N 0 0 197.234 0.420 20 30 ACEDRN C=CCNc1c([N+](=O)[O-])cnn1C 891417316 582477908 /nfs/dbraw/zinc/47/79/08/582477908.db2.gz HOPVYGRFKZUTSH-UHFFFAOYSA-N 0 0 182.183 0.926 20 30 ACEDRN C=CCNC(=O)N[C@@H]1C[C@H](C)OC1=O 891436964 582477691 /nfs/dbraw/zinc/47/76/91/582477691.db2.gz SFDGSERNLHZQTE-NKWVEPMBSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCNC(=O)N[C@@H]1C[C@@H](C)OC1=O 891436965 582477878 /nfs/dbraw/zinc/47/78/78/582477878.db2.gz SFDGSERNLHZQTE-RNFRBKRXSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCNC(=O)N[C@H]1C[C@@H](C)OC1=O 891436967 582477914 /nfs/dbraw/zinc/47/79/14/582477914.db2.gz SFDGSERNLHZQTE-RQJHMYQMSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCNC(=O)N[C@H]1C[C@H](C)OC1=O 891436962 582478041 /nfs/dbraw/zinc/47/80/41/582478041.db2.gz SFDGSERNLHZQTE-BQBZGAKWSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCNC(=O)NCc1nnc(C)[nH]1 891438504 582478355 /nfs/dbraw/zinc/47/83/55/582478355.db2.gz MUIRQAJQHUUTJR-UHFFFAOYSA-N 0 0 195.226 0.098 20 30 ACEDRN C#CCSCC(=O)N[C@@H](C)C#C 891457098 582478424 /nfs/dbraw/zinc/47/84/24/582478424.db2.gz VIIOQRAEPOMJFJ-QMMMGPOBSA-N 0 0 181.260 0.491 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(CC)on1 891455956 582478435 /nfs/dbraw/zinc/47/84/35/582478435.db2.gz IFCGWUQRALWLBM-SSDOTTSWSA-N 0 0 192.218 0.989 20 30 ACEDRN C#CCSCC(=O)N[C@@H](C#C)CC 891458821 582478448 /nfs/dbraw/zinc/47/84/48/582478448.db2.gz FIASKYXKUINWEM-VIFPVBQESA-N 0 0 195.287 0.881 20 30 ACEDRN C#CCSCC(=O)N[C@H](C)C#C 891457046 582478453 /nfs/dbraw/zinc/47/84/53/582478453.db2.gz VIIOQRAEPOMJFJ-MRVPVSSYSA-N 0 0 181.260 0.491 20 30 ACEDRN C#CCSCC(=O)N[C@H](C#C)CC 891458820 582478458 /nfs/dbraw/zinc/47/84/58/582478458.db2.gz FIASKYXKUINWEM-SECBINFHSA-N 0 0 195.287 0.881 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(CC)on1 891455957 582478482 /nfs/dbraw/zinc/47/84/82/582478482.db2.gz IFCGWUQRALWLBM-ZETCQYMHSA-N 0 0 192.218 0.989 20 30 ACEDRN CC(C)C1(C(=O)NO)COC1 892164887 582481249 /nfs/dbraw/zinc/48/12/49/582481249.db2.gz LPBQHQFIVLCZIE-UHFFFAOYSA-N 0 0 159.185 0.164 20 30 ACEDRN CCc1[nH]c(=O)c(C(=O)NO)cc1C 892164407 582480869 /nfs/dbraw/zinc/48/08/69/582480869.db2.gz CCCZDNCIRTWZHT-UHFFFAOYSA-N 0 0 196.206 0.777 20 30 ACEDRN CC(=O)N[C@](C)(C(=O)NO)C(C)C 892160011 582480871 /nfs/dbraw/zinc/48/08/71/582480871.db2.gz SPTSAILUUDOISQ-QMMMGPOBSA-N 0 0 188.227 0.043 20 30 ACEDRN Cc1cc(C)n(CCCC(=O)NO)n1 892165090 582480876 /nfs/dbraw/zinc/48/08/76/582480876.db2.gz QGVZXGALBVLPEX-UHFFFAOYSA-N 0 0 197.238 0.786 20 30 ACEDRN CC(=O)N[C@@](C)(C(=O)NO)C(C)C 892160009 582480881 /nfs/dbraw/zinc/48/08/81/582480881.db2.gz SPTSAILUUDOISQ-MRVPVSSYSA-N 0 0 188.227 0.043 20 30 ACEDRN CCCc1cc(C(=O)NO)cc(=O)[nH]1 892164750 582480905 /nfs/dbraw/zinc/48/09/05/582480905.db2.gz KHVMULVRDOZDGT-UHFFFAOYSA-N 0 0 196.206 0.859 20 30 ACEDRN CC(C)[C@@H]1C[C@H](C(=O)NO)CCO1 892165302 582480916 /nfs/dbraw/zinc/48/09/16/582480916.db2.gz SPDJWGSLFLPVKD-SFYZADRCSA-N 0 0 187.239 0.943 20 30 ACEDRN CC(C)[C@@H]1C[C@@H](C(=O)NO)CCO1 892165303 582480984 /nfs/dbraw/zinc/48/09/84/582480984.db2.gz SPDJWGSLFLPVKD-YUMQZZPRSA-N 0 0 187.239 0.943 20 30 ACEDRN Cn1nc(C2CC2)cc1C(=O)NO 892164454 582481061 /nfs/dbraw/zinc/48/10/61/582481061.db2.gz DODCSXWXIXHLIM-UHFFFAOYSA-N 0 0 181.195 0.417 20 30 ACEDRN O=C(NO)c1cnn(C2CCC2)c1 892165696 582481108 /nfs/dbraw/zinc/48/11/08/582481108.db2.gz ZEVOUFDQBQTAEH-UHFFFAOYSA-N 0 0 181.195 0.727 20 30 ACEDRN CC(C)[C@H]1C[C@H](C(=O)NO)CCO1 892165300 582481157 /nfs/dbraw/zinc/48/11/57/582481157.db2.gz SPDJWGSLFLPVKD-HTQZYQBOSA-N 0 0 187.239 0.943 20 30 ACEDRN CC(C)[C@H]1C[C@@H](C(=O)NO)CCO1 892165301 582481168 /nfs/dbraw/zinc/48/11/68/582481168.db2.gz SPDJWGSLFLPVKD-JGVFFNPUSA-N 0 0 187.239 0.943 20 30 ACEDRN O=C(NO)c1cccc2c1CCOC2 892165316 582481226 /nfs/dbraw/zinc/48/12/26/582481226.db2.gz TZRHCYXQVWYVQN-UHFFFAOYSA-N 0 0 193.202 0.878 20 30 ACEDRN O=C(NO)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 892164630 582481233 /nfs/dbraw/zinc/48/12/33/582481233.db2.gz GQKRVZHBUILBJV-ODKVQYDOSA-N 0 0 167.208 0.784 20 30 ACEDRN O=C(NO)c1ccc[nH]c1=S 201137298 582482384 /nfs/dbraw/zinc/48/23/84/582482384.db2.gz YIVHWJFITMCXDD-UHFFFAOYSA-N 0 0 170.193 0.863 20 30 ACEDRN C#CC(=O)N1CCC[C@H](C)C1 146591220 582482545 /nfs/dbraw/zinc/48/25/45/582482545.db2.gz RSAVXBMBZGDECF-QMMMGPOBSA-N 0 0 151.209 0.878 20 30 ACEDRN C=CCCC(=O)N1CC[C@H]1CO 889136252 582482636 /nfs/dbraw/zinc/48/26/36/582482636.db2.gz GGDLBVWPHGPUPT-QMMMGPOBSA-N 0 0 169.224 0.546 20 30 ACEDRN C=CCCC(=O)N1CC[C@@H]1CO 889136251 582482709 /nfs/dbraw/zinc/48/27/09/582482709.db2.gz GGDLBVWPHGPUPT-MRVPVSSYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=CCCCC(=O)N1CC[C@H]1CO 889142294 582482835 /nfs/dbraw/zinc/48/28/35/582482835.db2.gz HGPOYAQSAWQADT-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCCCC(=O)N1CC[C@@H]1CO 889142293 582482845 /nfs/dbraw/zinc/48/28/45/582482845.db2.gz HGPOYAQSAWQADT-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](C)C1 146591012 582482867 /nfs/dbraw/zinc/48/28/67/582482867.db2.gz RSAVXBMBZGDECF-MRVPVSSYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CCNC(=O)NCCc1ccoc1 849226228 582483097 /nfs/dbraw/zinc/48/30/97/582483097.db2.gz AHPMJJOURTUGLE-UHFFFAOYSA-N 0 0 192.218 0.755 20 30 ACEDRN CC#CCCCC(=O)N1CC[C@@H]1CO 889147990 582483109 /nfs/dbraw/zinc/48/31/09/582483109.db2.gz OURWADSNVDBWQS-SNVBAGLBSA-N 0 0 195.262 0.773 20 30 ACEDRN C[C@H](CO)NN=C1COC(C)(C)C1 841627780 582483114 /nfs/dbraw/zinc/48/31/14/582483114.db2.gz CCZLBFPTYGQTJL-SSDOTTSWSA-N 0 0 186.255 0.512 20 30 ACEDRN CC#CCCCC(=O)N1CC[C@H]1CO 889147989 582483116 /nfs/dbraw/zinc/48/31/16/582483116.db2.gz OURWADSNVDBWQS-JTQLQIEISA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC[C@H]1CO 889147124 582483122 /nfs/dbraw/zinc/48/31/22/582483122.db2.gz FORCNEYUTHPQAN-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC[C@@H]1CO 889147123 582483148 /nfs/dbraw/zinc/48/31/48/582483148.db2.gz FORCNEYUTHPQAN-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C[C@@H](CO)NN=C1COC(C)(C)C1 841627781 582483151 /nfs/dbraw/zinc/48/31/51/582483151.db2.gz CCZLBFPTYGQTJL-ZETCQYMHSA-N 0 0 186.255 0.512 20 30 ACEDRN CC#CCN(CCO)CC(F)F 231347606 582483390 /nfs/dbraw/zinc/48/33/90/582483390.db2.gz QWJKCSKIINYSOT-UHFFFAOYSA-N 0 0 177.194 0.569 20 30 ACEDRN CC#CCCN(CCO)CC(F)F 231344676 582483517 /nfs/dbraw/zinc/48/35/17/582483517.db2.gz KPJYEYDKPXRYNG-UHFFFAOYSA-N 0 0 191.221 0.959 20 30 ACEDRN CC(=O)CCC(=O)NC[C@H](C)C#N 203575742 582485259 /nfs/dbraw/zinc/48/52/59/582485259.db2.gz CNLOEQWYCUZBPK-SSDOTTSWSA-N 0 0 182.223 0.631 20 30 ACEDRN C#CCCCS(C)(=O)=O 203080336 582485321 /nfs/dbraw/zinc/48/53/21/582485321.db2.gz XACDCVZZCVFSDH-UHFFFAOYSA-N 0 0 146.211 0.444 20 30 ACEDRN O=C(Cc1ccc(Cl)cn1)NO 306466182 582486606 /nfs/dbraw/zinc/48/66/06/582486606.db2.gz JCOXOPHZNXAQFS-UHFFFAOYSA-N 0 0 186.598 0.783 20 30 ACEDRN C=C[C@H](C)Nc1nccc(CO)n1 306509826 582486656 /nfs/dbraw/zinc/48/66/56/582486656.db2.gz JWWPOFBDNMOZIH-ZETCQYMHSA-N 0 0 179.223 0.955 20 30 ACEDRN C=C[C@H](C)Nc1nccn2nnnc12 306494457 582486754 /nfs/dbraw/zinc/48/67/54/582486754.db2.gz PBKITROWWMFOTK-LURJTMIESA-N 0 0 190.210 0.506 20 30 ACEDRN C=CCN(C)C(=O)[C@H](C)O 306493895 582487149 /nfs/dbraw/zinc/48/71/49/582487149.db2.gz STPGKSCUIQWWKP-LURJTMIESA-N 0 0 143.186 0.012 20 30 ACEDRN Cc1nc(C(=O)NO)ccc1C#N 306622531 582487766 /nfs/dbraw/zinc/48/77/66/582487766.db2.gz DCPTWKQHVINGOM-UHFFFAOYSA-N 0 0 177.163 0.381 20 30 ACEDRN C=C[C@@H](C)Nc1nccc(CO)n1 306509825 582487805 /nfs/dbraw/zinc/48/78/05/582487805.db2.gz JWWPOFBDNMOZIH-SSDOTTSWSA-N 0 0 179.223 0.955 20 30 ACEDRN C=C1CCN(C(=O)C(C)(C)O)CC1 306653764 582487960 /nfs/dbraw/zinc/48/79/60/582487960.db2.gz GWGMLRPIMHSPGR-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC1CCC1 308341362 582488616 /nfs/dbraw/zinc/48/86/16/582488616.db2.gz RCOPWFWEMLFYEN-SNVBAGLBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC1CCC1 308341360 582488897 /nfs/dbraw/zinc/48/88/97/582488897.db2.gz RCOPWFWEMLFYEN-JTQLQIEISA-N 0 0 183.251 0.982 20 30 ACEDRN C#CCON=Cc1cc(C)n(C)n1 841639248 582488998 /nfs/dbraw/zinc/48/89/98/582488998.db2.gz OBQGSHQHZPKKAH-UHFFFAOYSA-N 0 0 177.207 0.712 20 30 ACEDRN CCCCCCCNC(=O)C(N)=O 148330470 582489557 /nfs/dbraw/zinc/48/95/57/582489557.db2.gz NFIPGGPNLZJIAZ-UHFFFAOYSA-N 0 0 186.255 0.558 20 30 ACEDRN CC1(C)CC(=NNCCO)CO1 841640387 582489941 /nfs/dbraw/zinc/48/99/41/582489941.db2.gz JUDUNWNWFGLTLQ-UHFFFAOYSA-N 0 0 172.228 0.123 20 30 ACEDRN C=CCOCC(=O)N(C)c1ccon1 892450025 582489972 /nfs/dbraw/zinc/48/99/72/582489972.db2.gz OXSDZDZSRIOQCV-UHFFFAOYSA-N 0 0 196.206 0.840 20 30 ACEDRN CO[C@@H](C)CS 146683284 582490180 /nfs/dbraw/zinc/49/01/80/582490180.db2.gz KOSCHUBQMMNSFF-BYPYZUCNSA-N 0 0 106.190 0.951 20 30 ACEDRN COC[C@@H](C#N)OC(=O)CCCF 850194994 582490189 /nfs/dbraw/zinc/49/01/89/582490189.db2.gz MAOLIDVCLOFYGH-SSDOTTSWSA-N 0 0 189.186 0.818 20 30 ACEDRN N#C[C@@H](C(=O)CCF)C(=O)NC1CC1 892495754 582490195 /nfs/dbraw/zinc/49/01/95/582490195.db2.gz FBJUFEOXZFWQAY-ZETCQYMHSA-N 0 0 198.197 0.333 20 30 ACEDRN N#C[C@H](C(=O)CCF)C(=O)NC1CC1 892495653 582490234 /nfs/dbraw/zinc/49/02/34/582490234.db2.gz FBJUFEOXZFWQAY-SSDOTTSWSA-N 0 0 198.197 0.333 20 30 ACEDRN C=CCNC(=O)[C@H](C#N)C(=O)CCF 892490796 582490265 /nfs/dbraw/zinc/49/02/65/582490265.db2.gz XIZVILRDJCOSMA-SSDOTTSWSA-N 0 0 198.197 0.357 20 30 ACEDRN COC[C@H](C#N)OC(=O)CCCF 850194995 582490310 /nfs/dbraw/zinc/49/03/10/582490310.db2.gz MAOLIDVCLOFYGH-ZETCQYMHSA-N 0 0 189.186 0.818 20 30 ACEDRN CO[C@H](C)CS 146683431 582490381 /nfs/dbraw/zinc/49/03/81/582490381.db2.gz KOSCHUBQMMNSFF-SCSAIBSYSA-N 0 0 106.190 0.951 20 30 ACEDRN C=CCNC(=O)[C@@H](C#N)C(=O)CCF 892490812 582490434 /nfs/dbraw/zinc/49/04/34/582490434.db2.gz XIZVILRDJCOSMA-ZETCQYMHSA-N 0 0 198.197 0.357 20 30 ACEDRN C#CCCNc1c([N+](=O)[O-])cnn1C 892526731 582491464 /nfs/dbraw/zinc/49/14/64/582491464.db2.gz UZFJZIRLFNKTGT-UHFFFAOYSA-N 0 0 194.194 0.764 20 30 ACEDRN CCC(=NNCCO)[C@H]1C[C@@H]1C 841640872 582491668 /nfs/dbraw/zinc/49/16/68/582491668.db2.gz OQLYTLINAFSOJC-YUMQZZPRSA-N 0 0 170.256 0.990 20 30 ACEDRN CCC(=NNCCO)[C@H]1C[C@H]1C 841640871 582491701 /nfs/dbraw/zinc/49/17/01/582491701.db2.gz OQLYTLINAFSOJC-SFYZADRCSA-N 0 0 170.256 0.990 20 30 ACEDRN CCC(=NNCCO)[C@@H]1C[C@H]1C 841640869 582491735 /nfs/dbraw/zinc/49/17/35/582491735.db2.gz OQLYTLINAFSOJC-HTQZYQBOSA-N 0 0 170.256 0.990 20 30 ACEDRN C=CCON=Cc1cnn(CC)n1 841641070 582491743 /nfs/dbraw/zinc/49/17/43/582491743.db2.gz LLEKWZRPCVPHLG-UHFFFAOYSA-N 0 0 180.211 0.835 20 30 ACEDRN CCC(=NNCCO)[C@@H]1C[C@@H]1C 841640870 582491783 /nfs/dbraw/zinc/49/17/83/582491783.db2.gz OQLYTLINAFSOJC-JGVFFNPUSA-N 0 0 170.256 0.990 20 30 ACEDRN C=C(C)CNS(=O)(=O)CCCF 393317000 582491898 /nfs/dbraw/zinc/49/18/98/582491898.db2.gz VUFITUGZVFYDEB-UHFFFAOYSA-N 0 0 195.259 0.842 20 30 ACEDRN C=CCOC(=O)c1cn(C)c(=O)n1C 892561259 582492040 /nfs/dbraw/zinc/49/20/40/582492040.db2.gz YHCCGOCWDMVGSY-UHFFFAOYSA-N 0 0 196.206 0.067 20 30 ACEDRN C=CCN(C)C(=O)c1ccn(C)n1 393706936 582493426 /nfs/dbraw/zinc/49/34/26/582493426.db2.gz XFFCQUWPODFOIH-UHFFFAOYSA-N 0 0 179.223 0.678 20 30 ACEDRN C#CCCOC(=O)CCF 892572774 582493697 /nfs/dbraw/zinc/49/36/97/582493697.db2.gz RXXSJMPRIUUGTL-UHFFFAOYSA-N 0 0 144.145 0.913 20 30 ACEDRN CC#CCNC(=O)N[C@@H](CC)CO 393713546 582494007 /nfs/dbraw/zinc/49/40/07/582494007.db2.gz CSCUIKMWAKUWQT-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C=CCN(C)C(=O)[C@](C)(O)C1CC1 393715483 582494021 /nfs/dbraw/zinc/49/40/21/582494021.db2.gz OXYYHNVUVDMZJQ-SNVBAGLBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCN(C)C(=O)[C@@](C)(O)C1CC1 393715482 582494414 /nfs/dbraw/zinc/49/44/14/582494414.db2.gz OXYYHNVUVDMZJQ-JTQLQIEISA-N 0 0 183.251 0.792 20 30 ACEDRN CC#CCNC(=O)CC(C)(C)OC 393720608 582494645 /nfs/dbraw/zinc/49/46/45/582494645.db2.gz RPWXCFHTHMKONS-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCOCC(=O)NCCC#CC 393720914 582494677 /nfs/dbraw/zinc/49/46/77/582494677.db2.gz UYCYPSZNNVNITH-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN CC/C=C(\C)C(=O)NCC#N 216718756 582496406 /nfs/dbraw/zinc/49/64/06/582496406.db2.gz SWEQILOQDFZSCJ-QPJJXVBHSA-N 0 0 152.197 0.982 20 30 ACEDRN CNC(=S)N(C)N=Cc1ccc[nH]1 841648591 582496628 /nfs/dbraw/zinc/49/66/28/582496628.db2.gz OPJKYTKFOIOXAE-UHFFFAOYSA-N 0 0 196.279 0.785 20 30 ACEDRN CC#CCOC(=O)CCF 892917256 582497109 /nfs/dbraw/zinc/49/71/09/582497109.db2.gz NCGYXHOLPRROQT-UHFFFAOYSA-N 0 0 144.145 0.913 20 30 ACEDRN C=CCNC(=O)COC(=O)CCF 892958345 582497753 /nfs/dbraw/zinc/49/77/53/582497753.db2.gz LUUBBIFJDAMBCJ-UHFFFAOYSA-N 0 0 189.186 0.191 20 30 ACEDRN C#CCOCCn1cnc(C)cc1=O 853019241 582497859 /nfs/dbraw/zinc/49/78/59/582497859.db2.gz KUXHOTWQQVJKSE-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN C#CCCCC(=O)N1CCOCC1 112932615 582497985 /nfs/dbraw/zinc/49/79/85/582497985.db2.gz QSZBEZQYDXTFAV-UHFFFAOYSA-N 0 0 181.235 0.649 20 30 ACEDRN C=CCCNC(=O)NOCCOC 852287494 582498078 /nfs/dbraw/zinc/49/80/78/582498078.db2.gz IAGQQNFOFJLZDB-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)C(=C)CO 854702764 582501967 /nfs/dbraw/zinc/50/19/67/582501967.db2.gz ZFAZFVVZTVKWIN-SNVBAGLBSA-N 0 0 181.235 0.453 20 30 ACEDRN CC#CC(=O)N1CCCC[C@H]1C(C)=O 854732496 582501980 /nfs/dbraw/zinc/50/19/80/582501980.db2.gz YIJUJAPTHVMISK-JTQLQIEISA-N 0 0 193.246 0.980 20 30 ACEDRN C#CCNN=C1CCCn2nccc21 853354294 582498567 /nfs/dbraw/zinc/49/85/67/582498567.db2.gz CTWWGHLRXAEUFF-UHFFFAOYSA-N 0 0 188.234 0.604 20 30 ACEDRN C#CCOCCNc1cc(=O)[nH]cn1 893144485 582499337 /nfs/dbraw/zinc/49/93/37/582499337.db2.gz QUHUOGBHLLSXET-UHFFFAOYSA-N 0 0 193.206 0.244 20 30 ACEDRN N#CCCCNc1cc(=O)[nH]cn1 893126784 582499626 /nfs/dbraw/zinc/49/96/26/582499626.db2.gz BSDDNRPCNLRNFN-UHFFFAOYSA-N 0 0 178.195 0.898 20 30 ACEDRN CCCNC(=O)CON=CC1CC1 853735791 582500202 /nfs/dbraw/zinc/50/02/02/582500202.db2.gz ABEXULSCMIZEOJ-UHFFFAOYSA-N 0 0 184.239 0.925 20 30 ACEDRN C[C@H](O)CN(C)N=Cc1ccco1 841651802 582500500 /nfs/dbraw/zinc/50/05/00/582500500.db2.gz JDMAUNOJMKZYLK-QMMMGPOBSA-N 0 0 182.223 0.926 20 30 ACEDRN Cc1nccnc1C(=O)O[C@@H](C)C#N 853936252 582500635 /nfs/dbraw/zinc/50/06/35/582500635.db2.gz OSESWWDJUMXZHC-LURJTMIESA-N 0 0 191.190 0.854 20 30 ACEDRN Cc1nccnc1C(=O)O[C@H](C)C#N 853936257 582500649 /nfs/dbraw/zinc/50/06/49/582500649.db2.gz OSESWWDJUMXZHC-ZCFIWIBFSA-N 0 0 191.190 0.854 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](C#C)CC 854079426 582500682 /nfs/dbraw/zinc/50/06/82/582500682.db2.gz YCESJXSYAWCHOG-VIFPVBQESA-N 0 0 178.235 0.673 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](C#C)CC 854079425 582500700 /nfs/dbraw/zinc/50/07/00/582500700.db2.gz YCESJXSYAWCHOG-SECBINFHSA-N 0 0 178.235 0.673 20 30 ACEDRN C[C@@H](O)CN(C)N=Cc1ccco1 841651795 582500724 /nfs/dbraw/zinc/50/07/24/582500724.db2.gz JDMAUNOJMKZYLK-MRVPVSSYSA-N 0 0 182.223 0.926 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@@H](O)CC 854078332 582500799 /nfs/dbraw/zinc/50/07/99/582500799.db2.gz LGUFDRXEZNIDKG-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@@H](O)CC 854078336 582500810 /nfs/dbraw/zinc/50/08/10/582500810.db2.gz LGUFDRXEZNIDKG-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C=CCN(C)c1c([N+](=O)[O-])cnn1C 893259932 582501083 /nfs/dbraw/zinc/50/10/83/582501083.db2.gz UZKSDPRAWOZMAP-UHFFFAOYSA-N 0 0 196.210 0.951 20 30 ACEDRN C[C@H](O)CN(C)N=C1CCO[C@H]1C 841652535 582501189 /nfs/dbraw/zinc/50/11/89/582501189.db2.gz RVCYJLTVJCVEHG-YUMQZZPRSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H](O)CN(C)N=C1CCO[C@@H]1C 841652495 582501216 /nfs/dbraw/zinc/50/12/16/582501216.db2.gz RVCYJLTVJCVEHG-HTQZYQBOSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@H](O)CN(C)N=C1CCO[C@@H]1C 841652524 582501264 /nfs/dbraw/zinc/50/12/64/582501264.db2.gz RVCYJLTVJCVEHG-JGVFFNPUSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H]1OCCC1=NN(C)C[C@@H](C)O 841652529 582501403 /nfs/dbraw/zinc/50/14/03/582501403.db2.gz RVCYJLTVJCVEHG-SFYZADRCSA-N 0 0 186.255 0.464 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)C1CC(=O)C1 854700348 582501985 /nfs/dbraw/zinc/50/19/85/582501985.db2.gz RWLCBQIJHXNGBE-NSHDSACASA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(O)CCCCC1 775380900 582501988 /nfs/dbraw/zinc/50/19/88/582501988.db2.gz BHDMOIJRQMFMQF-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCCC 202767954 582501989 /nfs/dbraw/zinc/50/19/89/582501989.db2.gz IQIOCLPIWHDIOB-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H](O)C1CC1 854704669 582501705 /nfs/dbraw/zinc/50/17/05/582501705.db2.gz XTWRSVUZYMQBOQ-KOLCDFICSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H](O)C1CC1 854704668 582501825 /nfs/dbraw/zinc/50/18/25/582501825.db2.gz XTWRSVUZYMQBOQ-GXSJLCMTSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCCCNC(=O)N1CC[C@H]1CO 893303380 582501849 /nfs/dbraw/zinc/50/18/49/582501849.db2.gz ORRMITOKTIIFEO-VIFPVBQESA-N 0 0 196.250 0.176 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H](O)C1CC1 854704671 582501880 /nfs/dbraw/zinc/50/18/80/582501880.db2.gz XTWRSVUZYMQBOQ-ONGXEEELSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(O)CCCCC1 775380901 582501887 /nfs/dbraw/zinc/50/18/87/582501887.db2.gz BHDMOIJRQMFMQF-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN C=CCN(C)C(=S)NC 147015118 582504886 /nfs/dbraw/zinc/50/48/86/582504886.db2.gz UFKZXEDUGFMSGE-UHFFFAOYSA-N 0 0 144.243 0.609 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCCC 202767973 582502000 /nfs/dbraw/zinc/50/20/00/582502000.db2.gz IQIOCLPIWHDIOB-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)C1CC(=O)C1 854700347 582502092 /nfs/dbraw/zinc/50/20/92/582502092.db2.gz RWLCBQIJHXNGBE-LLVKDONJSA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)C(=C)CO 854702763 582502113 /nfs/dbraw/zinc/50/21/13/582502113.db2.gz ZFAZFVVZTVKWIN-JTQLQIEISA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CCOC1 854807020 582502116 /nfs/dbraw/zinc/50/21/16/582502116.db2.gz JMTFCQKXMIOKBE-UHFFFAOYSA-N 0 0 181.235 0.852 20 30 ACEDRN C#CCCCNC(=O)N1CC[C@@H]1CO 893303378 582502134 /nfs/dbraw/zinc/50/21/34/582502134.db2.gz ORRMITOKTIIFEO-SECBINFHSA-N 0 0 196.250 0.176 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H](O)C1CC1 854704670 582502207 /nfs/dbraw/zinc/50/22/07/582502207.db2.gz XTWRSVUZYMQBOQ-MWLCHTKSSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](CC)COC 776479491 582503930 /nfs/dbraw/zinc/50/39/30/582503930.db2.gz YCODBINADILWSP-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](CC)COC 776479486 582503948 /nfs/dbraw/zinc/50/39/48/582503948.db2.gz YCODBINADILWSP-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN C=CCCONC(=O)c1ccn(C)n1 856031041 582503666 /nfs/dbraw/zinc/50/36/66/582503666.db2.gz CBJQLCDOJOTJKA-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=CCCONC(=O)c1cnco1 856033345 582503686 /nfs/dbraw/zinc/50/36/86/582503686.db2.gz DCUOMKVRNOJOQH-UHFFFAOYSA-N 0 0 182.179 0.912 20 30 ACEDRN C=CCCONC(=O)c1ncc[nH]1 856027117 582503724 /nfs/dbraw/zinc/50/37/24/582503724.db2.gz ACLIGBQRYCJZLW-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C#CCOCCC(=O)NOCCC=C 856033309 582503766 /nfs/dbraw/zinc/50/37/66/582503766.db2.gz CDXOMBCCHDOSNN-UHFFFAOYSA-N 0 0 197.234 0.650 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](CC)COC 776479487 582503921 /nfs/dbraw/zinc/50/39/21/582503921.db2.gz YCODBINADILWSP-DTWKUNHWSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CC)COC 776479488 582503923 /nfs/dbraw/zinc/50/39/23/582503923.db2.gz YCODBINADILWSP-IUCAKERBSA-N 0 0 198.266 0.732 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1cnc(C)o1 616226356 582504167 /nfs/dbraw/zinc/50/41/67/582504167.db2.gz HKAKWZKKIYPONQ-MRVPVSSYSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1cnc(C)o1 616226357 582504176 /nfs/dbraw/zinc/50/41/76/582504176.db2.gz HKAKWZKKIYPONQ-QMMMGPOBSA-N 0 0 196.206 0.146 20 30 ACEDRN C=CC1(OC(=O)CNC(=O)OC)CC1 893366475 582504224 /nfs/dbraw/zinc/50/42/24/582504224.db2.gz RSBHOTYFUKYCEJ-UHFFFAOYSA-N 0 0 199.206 0.604 20 30 ACEDRN C=CC1(OC(=O)CNC(C)=O)CC1 893364205 582504364 /nfs/dbraw/zinc/50/43/64/582504364.db2.gz NONYZIOQAPOSCA-UHFFFAOYSA-N 0 0 183.207 0.384 20 30 ACEDRN C=CC[C@H](CC)NC(=O)c1nnc[nH]1 393838424 582504615 /nfs/dbraw/zinc/50/46/15/582504615.db2.gz RMIMWJZCAMJHOE-ZETCQYMHSA-N 0 0 194.238 0.889 20 30 ACEDRN C[C@@H](C#N)OC(=O)Cc1cnn(C)c1 726002227 582506754 /nfs/dbraw/zinc/50/67/54/582506754.db2.gz RXTSQZWYEFNOLA-ZETCQYMHSA-N 0 0 193.206 0.418 20 30 ACEDRN C#CCSCCNC(N)=O 219299947 582506916 /nfs/dbraw/zinc/50/69/16/582506916.db2.gz RTJDQBGKQSFYPZ-UHFFFAOYSA-N 0 0 158.226 0.021 20 30 ACEDRN C[C@H](C#N)OC(=O)Cc1cnn(C)c1 726002226 582506977 /nfs/dbraw/zinc/50/69/77/582506977.db2.gz RXTSQZWYEFNOLA-SSDOTTSWSA-N 0 0 193.206 0.418 20 30 ACEDRN N#CC1(CNc2cc(=O)[nH]cn2)CC1 893652856 582507532 /nfs/dbraw/zinc/50/75/32/582507532.db2.gz NXVLAHCYQNIISN-UHFFFAOYSA-N 0 0 190.206 0.898 20 30 ACEDRN CC#CCOC(=O)c1c(C)cnn1C 840636270 582507694 /nfs/dbraw/zinc/50/76/94/582507694.db2.gz OIBGDERAHYGWMO-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN CCC#CCOC(=O)[C@H]1COCCO1 893838855 582508219 /nfs/dbraw/zinc/50/82/19/582508219.db2.gz RUTVWFAGJBXOOW-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN CCC#CCOC(=O)c1cncn1C 893840258 582508246 /nfs/dbraw/zinc/50/82/46/582508246.db2.gz LCIZHZOVCJCNRZ-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CCC#CCOC(=O)c1ccnn1C 893838846 582508252 /nfs/dbraw/zinc/50/82/52/582508252.db2.gz RQVPGQBOVUGBFC-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CCC#CCOC(=O)[C@@H](C)OC 893838701 582508286 /nfs/dbraw/zinc/50/82/86/582508286.db2.gz QLHCDVJEJISYIK-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN CCC#CCOC(=O)[C@@H]1COCCO1 893838856 582508384 /nfs/dbraw/zinc/50/83/84/582508384.db2.gz RUTVWFAGJBXOOW-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN CCC#CCOC(=O)[C@H](C)OC 893838702 582508391 /nfs/dbraw/zinc/50/83/91/582508391.db2.gz QLHCDVJEJISYIK-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN CC(C)(CC[NH2+]CCC#N)C(=O)[O-] 1590687596 990402298 /nfs/dbraw/zinc/40/22/98/990402298.db2.gz MKQXWLKKJMVOAZ-UHFFFAOYSA-N 0 0 184.239 0.991 20 30 ACEDRN CC(=O)OC[C@H](C)NCCC#N 894082504 582509838 /nfs/dbraw/zinc/50/98/38/582509838.db2.gz ZOPDKHNNBCVCNS-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CC(=O)OC[C@@H](C)NCCC#N 894082503 582509863 /nfs/dbraw/zinc/50/98/63/582509863.db2.gz ZOPDKHNNBCVCNS-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN N#CCCCNC(=O)N1CC[C@H]1CO 894130486 582510336 /nfs/dbraw/zinc/51/03/36/582510336.db2.gz GRDZYIKOSRLFAQ-QMMMGPOBSA-N 0 0 197.238 0.066 20 30 ACEDRN N#CCCCNC(=O)N1CC[C@@H]1CO 894130485 582510339 /nfs/dbraw/zinc/51/03/39/582510339.db2.gz GRDZYIKOSRLFAQ-MRVPVSSYSA-N 0 0 197.238 0.066 20 30 ACEDRN C=CCCC(=O)O[C@@H](C)C(=O)N(C)C 726655838 582510908 /nfs/dbraw/zinc/51/09/08/582510908.db2.gz WICZFDKPECGPQY-QMMMGPOBSA-N 0 0 199.250 0.973 20 30 ACEDRN CC(CCCO)=NN1CCN(C)CC1 814684701 582510942 /nfs/dbraw/zinc/51/09/42/582510942.db2.gz AGIZVYNETLPRIV-UHFFFAOYSA-N 0 0 199.298 0.382 20 30 ACEDRN C=CCCC(=O)OCC(=O)N(C)CC 726650523 582511008 /nfs/dbraw/zinc/51/10/08/582511008.db2.gz PPGZRNVJYWIQBR-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN C#CCNC(=O)COC(=O)CCC=C 726651478 582511059 /nfs/dbraw/zinc/51/10/59/582511059.db2.gz SJSYPDLINRWYSK-UHFFFAOYSA-N 0 0 195.218 0.245 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1cc(C)on1 814551850 582511062 /nfs/dbraw/zinc/51/10/62/582511062.db2.gz XSUQWHCMRGPCNL-QMMMGPOBSA-N 0 0 197.190 0.573 20 30 ACEDRN CCn1cc(C(=O)NO)c(C2CC2)n1 878094462 582511135 /nfs/dbraw/zinc/51/11/35/582511135.db2.gz PANKKVVUUVHXOC-UHFFFAOYSA-N 0 0 195.222 0.899 20 30 ACEDRN C=CCCC(=O)NC[C@H]1COCCO1 726527229 582511166 /nfs/dbraw/zinc/51/11/66/582511166.db2.gz NDIZGBZSDWTLBJ-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=O)C1CCC1 814549770 582511276 /nfs/dbraw/zinc/51/12/76/582511276.db2.gz NJFSSSIUENSKKV-MRVPVSSYSA-N 0 0 198.218 0.446 20 30 ACEDRN C=CCCC(=O)N(CC)CC(=O)NC 726621012 582511311 /nfs/dbraw/zinc/51/13/11/582511311.db2.gz AIXPWGXEYPBILY-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCCC(=O)NC[C@@H]1COCCO1 726527228 582511332 /nfs/dbraw/zinc/51/13/32/582511332.db2.gz NDIZGBZSDWTLBJ-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCCC(=O)COC(=O)[C@H](O)C=C 814544427 582511374 /nfs/dbraw/zinc/51/13/74/582511374.db2.gz HKEHBKVQMNQMTQ-SECBINFHSA-N 0 0 198.218 0.612 20 30 ACEDRN C=CCCC(=O)COC(=O)[C@@H](O)C=C 814544430 582511393 /nfs/dbraw/zinc/51/13/93/582511393.db2.gz HKEHBKVQMNQMTQ-VIFPVBQESA-N 0 0 198.218 0.612 20 30 ACEDRN C=CCCC(=O)OCC(=O)NCC=C 726650173 582511395 /nfs/dbraw/zinc/51/13/95/582511395.db2.gz AGYZSNGQGJFLTO-UHFFFAOYSA-N 0 0 197.234 0.798 20 30 ACEDRN C=CCCC(=O)NCCn1cncn1 726536627 582511398 /nfs/dbraw/zinc/51/13/98/582511398.db2.gz YHKSOQDLAIATTK-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN C=CCCC(=O)O[C@H](C)C(=O)N(C)C 726655837 582511471 /nfs/dbraw/zinc/51/14/71/582511471.db2.gz WICZFDKPECGPQY-MRVPVSSYSA-N 0 0 199.250 0.973 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1cc(C)on1 814551849 582511474 /nfs/dbraw/zinc/51/14/74/582511474.db2.gz XSUQWHCMRGPCNL-MRVPVSSYSA-N 0 0 197.190 0.573 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=O)C1CCC1 814549778 582511497 /nfs/dbraw/zinc/51/14/97/582511497.db2.gz NJFSSSIUENSKKV-QMMMGPOBSA-N 0 0 198.218 0.446 20 30 ACEDRN C=CCCC(=O)OCC(=O)NC1CC1 726651858 582511527 /nfs/dbraw/zinc/51/15/27/582511527.db2.gz GRZAVXGNINASFY-UHFFFAOYSA-N 0 0 197.234 0.774 20 30 ACEDRN Cn1ncc(C=NNC2CCCC2)n1 814832287 582511632 /nfs/dbraw/zinc/51/16/32/582511632.db2.gz BLZGXRDGKPONMK-UHFFFAOYSA-N 0 0 193.254 0.681 20 30 ACEDRN N#CCN1CCCC[C@H]1C1OCCO1 726882187 582511662 /nfs/dbraw/zinc/51/16/62/582511662.db2.gz IJATYZORVFWUCZ-VIFPVBQESA-N 0 0 196.250 0.737 20 30 ACEDRN CCON=Cc1cnc(N(C)C)nc1 814788506 582511785 /nfs/dbraw/zinc/51/17/85/582511785.db2.gz YCTUBUOOLDNMHB-UHFFFAOYSA-N 0 0 194.238 0.913 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CC1(C)C 840503978 582511826 /nfs/dbraw/zinc/51/18/26/582511826.db2.gz XOVGMCNEEJETGA-ZETCQYMHSA-N 0 0 169.224 0.450 20 30 ACEDRN C#CCN(CC(=O)NC1CC1)C1CC1 726792073 582511887 /nfs/dbraw/zinc/51/18/87/582511887.db2.gz JWORGYVJJLBOOC-UHFFFAOYSA-N 0 0 192.262 0.363 20 30 ACEDRN N#CCN1CCCC[C@@H]1C1OCCO1 726882183 582511916 /nfs/dbraw/zinc/51/19/16/582511916.db2.gz IJATYZORVFWUCZ-SECBINFHSA-N 0 0 196.250 0.737 20 30 ACEDRN COC[C@]1(C#N)CCOC1 260956575 582511989 /nfs/dbraw/zinc/51/19/89/582511989.db2.gz HVJULNIBFMUAGL-SSDOTTSWSA-N 0 0 141.170 0.563 20 30 ACEDRN CC#CCCNC(=O)N1CC[C@H]1CO 894271607 582513588 /nfs/dbraw/zinc/51/35/88/582513588.db2.gz JSCIXIGBIZQOHE-VIFPVBQESA-N 0 0 196.250 0.176 20 30 ACEDRN CC#CCCNC(=O)N1CC[C@@H]1CO 894271605 582513704 /nfs/dbraw/zinc/51/37/04/582513704.db2.gz JSCIXIGBIZQOHE-SECBINFHSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCCCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 840670195 582513716 /nfs/dbraw/zinc/51/37/16/582513716.db2.gz OUAPFVJQKUYLLL-HTQZYQBOSA-N 0 0 197.190 0.608 20 30 ACEDRN CC(=O)CN1CCC(C#N)CC1 205808243 582513745 /nfs/dbraw/zinc/51/37/45/582513745.db2.gz VPEMBBIEHPTGTI-UHFFFAOYSA-N 0 0 166.224 0.811 20 30 ACEDRN SCc1ncon1 147324336 582514365 /nfs/dbraw/zinc/51/43/65/582514365.db2.gz FRXVPUJHKWEFMC-UHFFFAOYSA-N 0 0 116.145 0.499 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C1(C)COC1 791743677 582514545 /nfs/dbraw/zinc/51/45/45/582514545.db2.gz RSMRJQFAXVVQDS-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C1(C)COC1 791743680 582514617 /nfs/dbraw/zinc/51/46/17/582514617.db2.gz RSMRJQFAXVVQDS-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN CC(=O)OCCOCCC#N 140520883 582515308 /nfs/dbraw/zinc/51/53/08/582515308.db2.gz GLGQBVVCMWXJHW-UHFFFAOYSA-N 0 0 157.169 0.480 20 30 ACEDRN C#CCN(C1CC1)C1COC1 17754967 582515374 /nfs/dbraw/zinc/51/53/74/582515374.db2.gz JRXOMAZJFPYGGE-UHFFFAOYSA-N 0 0 151.209 0.483 20 30 ACEDRN C=CCCCNC(=O)N1CC[C@@H]1CO 894512416 582515595 /nfs/dbraw/zinc/51/55/95/582515595.db2.gz XAQXNUAKRWCYOW-SECBINFHSA-N 0 0 198.266 0.729 20 30 ACEDRN C[C@H](NC(=O)NCCC#N)C(C)(C)O 894484670 582515597 /nfs/dbraw/zinc/51/55/97/582515597.db2.gz HSAVQOCNJOCUSA-ZETCQYMHSA-N 0 0 199.254 0.359 20 30 ACEDRN N#CCCNC(=O)NC/C=C/Cl 894484717 582515693 /nfs/dbraw/zinc/51/56/93/582515693.db2.gz JGGBZLIUTZAGMO-HNQUOIGGSA-N 0 0 187.630 0.952 20 30 ACEDRN C=CCCCNC(=O)N1CC[C@H]1CO 894512417 582515731 /nfs/dbraw/zinc/51/57/31/582515731.db2.gz XAQXNUAKRWCYOW-VIFPVBQESA-N 0 0 198.266 0.729 20 30 ACEDRN N#CCCNC(=O)NC/C=C\Cl 894484718 582515807 /nfs/dbraw/zinc/51/58/07/582515807.db2.gz JGGBZLIUTZAGMO-IWQZZHSRSA-N 0 0 187.630 0.952 20 30 ACEDRN Cc1ncoc1CNCCC#N 894580737 582516759 /nfs/dbraw/zinc/51/67/59/582516759.db2.gz UYLQQWLFORSZRO-UHFFFAOYSA-N 0 0 165.196 0.986 20 30 ACEDRN C=C1CN(c2ccnc(COC)n2)C1 894536619 582516891 /nfs/dbraw/zinc/51/68/91/582516891.db2.gz XUHMOWKBOZBQBR-UHFFFAOYSA-N 0 0 191.234 0.999 20 30 ACEDRN C#CCN(C)C(=O)c1cccc(F)n1 129929436 582522896 /nfs/dbraw/zinc/52/28/96/582522896.db2.gz JYUJATIWKKAKDC-UHFFFAOYSA-N 0 0 192.193 0.926 20 30 ACEDRN C#CCOC(=O)[C@H](CC(C)C)C(N)=O 840680495 582518562 /nfs/dbraw/zinc/51/85/62/582518562.db2.gz SYZMJBYOMJBQCI-MRVPVSSYSA-N 0 0 197.234 0.310 20 30 ACEDRN C#CCOC(=O)[C@@H](CC(C)C)C(N)=O 840680503 582518724 /nfs/dbraw/zinc/51/87/24/582518724.db2.gz SYZMJBYOMJBQCI-QMMMGPOBSA-N 0 0 197.234 0.310 20 30 ACEDRN COC(=O)C(C)(C)N(C)C(=O)CC#N 201642770 582518841 /nfs/dbraw/zinc/51/88/41/582518841.db2.gz SEOUALNQDKFMON-UHFFFAOYSA-N 0 0 198.222 0.310 20 30 ACEDRN O=C(COc1cccc(F)c1)NO 306653719 582519460 /nfs/dbraw/zinc/51/94/60/582519460.db2.gz VKPCAEXNFRWRDN-UHFFFAOYSA-N 0 0 185.154 0.710 20 30 ACEDRN C[C@H]1C(=O)N(CCCC#N)C(=O)N1C 334428838 582521413 /nfs/dbraw/zinc/52/14/13/582521413.db2.gz YJHWJUWVOTTZHV-ZETCQYMHSA-N 0 0 195.222 0.573 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N1CC[C@@H]1CO 894932647 582521803 /nfs/dbraw/zinc/52/18/03/582521803.db2.gz NWPSKRRHSKZFNS-DTWKUNHWSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](CC)NC(=O)N1CC[C@@H]1CO 894932649 582522010 /nfs/dbraw/zinc/52/20/10/582522010.db2.gz NWPSKRRHSKZFNS-RKDXNWHRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](CC)NC(=O)N1CC[C@H]1CO 894932646 582522201 /nfs/dbraw/zinc/52/22/01/582522201.db2.gz NWPSKRRHSKZFNS-BDAKNGLRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N1CC[C@H]1CO 894932648 582522407 /nfs/dbraw/zinc/52/24/07/582522407.db2.gz NWPSKRRHSKZFNS-IUCAKERBSA-N 0 0 196.250 0.174 20 30 ACEDRN COCCON=C(C)c1cnccn1 748789893 582522421 /nfs/dbraw/zinc/52/24/21/582522421.db2.gz PWRUFSNDEOSPAG-UHFFFAOYSA-N 0 0 195.222 0.864 20 30 ACEDRN C#CCOC(=O)[C@@H](CC)C(=O)OCC 840686047 582522706 /nfs/dbraw/zinc/52/27/06/582522706.db2.gz MJZFPJIAZGVQMT-QMMMGPOBSA-N 0 0 198.218 0.752 20 30 ACEDRN C#CCOC(=O)[C@H](CC)C(=O)OCC 840686046 582523083 /nfs/dbraw/zinc/52/30/83/582523083.db2.gz MJZFPJIAZGVQMT-MRVPVSSYSA-N 0 0 198.218 0.752 20 30 ACEDRN C#CCN(CC)C(=O)c1c[nH]c(C)n1 749189104 582523148 /nfs/dbraw/zinc/52/31/48/582523148.db2.gz NUNROWVJGHLHMW-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN C#CCNC(=O)N1CCCO[C@H](C)C1 727597377 582529176 /nfs/dbraw/zinc/52/91/76/582529176.db2.gz BGWHZPBFEJCMNF-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C=C(CO)C(=O)NCCCC 141800371 582523875 /nfs/dbraw/zinc/52/38/75/582523875.db2.gz OPJAIKBRCGTIQY-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C=C(C)CCNC(=O)N1CC[C@H]1CO 895147102 582523927 /nfs/dbraw/zinc/52/39/27/582523927.db2.gz NHOXDKBHOYDNDB-VIFPVBQESA-N 0 0 198.266 0.729 20 30 ACEDRN C=C(C)CCNC(=O)N1CC[C@@H]1CO 895147101 582523955 /nfs/dbraw/zinc/52/39/55/582523955.db2.gz NHOXDKBHOYDNDB-SECBINFHSA-N 0 0 198.266 0.729 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccccc1O 749814605 582524513 /nfs/dbraw/zinc/52/45/13/582524513.db2.gz AZXOFKNIGUCVHK-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN Cc1cc(C=NN[C@@H](C)CO)c(C)[nH]1 749815090 582524568 /nfs/dbraw/zinc/52/45/68/582524568.db2.gz FTEOZSOIFGBPGD-QMMMGPOBSA-N 0 0 195.266 0.936 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cnn(C)c1 749814543 582524587 /nfs/dbraw/zinc/52/45/87/582524587.db2.gz AQNDBMXGYQMCKS-ZETCQYMHSA-N 0 0 196.254 0.115 20 30 ACEDRN Cc1ncccc1C=NN[C@H](C)CO 749815703 582524624 /nfs/dbraw/zinc/52/46/24/582524624.db2.gz IQYDALOXXHKBBC-MRVPVSSYSA-N 0 0 193.250 0.694 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cnn(C)c1 749814531 582524638 /nfs/dbraw/zinc/52/46/38/582524638.db2.gz AQNDBMXGYQMCKS-SSDOTTSWSA-N 0 0 196.254 0.115 20 30 ACEDRN Cc1noc(C)c1C=NN[C@@H](C)CO 749815124 582524643 /nfs/dbraw/zinc/52/46/43/582524643.db2.gz UZPIFSWERPPVRP-LURJTMIESA-N 0 0 197.238 0.596 20 30 ACEDRN Cc1ncccc1C=NN[C@@H](C)CO 749815704 582524654 /nfs/dbraw/zinc/52/46/54/582524654.db2.gz IQYDALOXXHKBBC-QMMMGPOBSA-N 0 0 193.250 0.694 20 30 ACEDRN Cc1noc(C)c1C=NN[C@H](C)CO 749815141 582524663 /nfs/dbraw/zinc/52/46/63/582524663.db2.gz UZPIFSWERPPVRP-ZCFIWIBFSA-N 0 0 197.238 0.596 20 30 ACEDRN Cc1cc(C=NN[C@H](C)CO)c(C)[nH]1 749815089 582524673 /nfs/dbraw/zinc/52/46/73/582524673.db2.gz FTEOZSOIFGBPGD-MRVPVSSYSA-N 0 0 195.266 0.936 20 30 ACEDRN C[C@H](CO)NN=Cc1ccccc1O 749814604 582524685 /nfs/dbraw/zinc/52/46/85/582524685.db2.gz AZXOFKNIGUCVHK-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ccccn1 749820620 582524865 /nfs/dbraw/zinc/52/48/65/582524865.db2.gz GXXRTILOGKCNIK-QMMMGPOBSA-N 0 0 193.250 0.776 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cnccn1 749821713 582524974 /nfs/dbraw/zinc/52/49/74/582524974.db2.gz RDAJXFPQXLWDRD-ZETCQYMHSA-N 0 0 194.238 0.171 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cnccn1 749821710 582525096 /nfs/dbraw/zinc/52/50/96/582525096.db2.gz RDAJXFPQXLWDRD-SSDOTTSWSA-N 0 0 194.238 0.171 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ccccn1 749820619 582525186 /nfs/dbraw/zinc/52/51/86/582525186.db2.gz GXXRTILOGKCNIK-MRVPVSSYSA-N 0 0 193.250 0.776 20 30 ACEDRN CC1=C(C(=O)NO)SCCO1 142702609 582525204 /nfs/dbraw/zinc/52/52/04/582525204.db2.gz IQHJLHPHGJEWBR-UHFFFAOYSA-N 0 0 175.209 0.487 20 30 ACEDRN C=CCCC(=O)OCCn1cncn1 727190832 582525451 /nfs/dbraw/zinc/52/54/51/582525451.db2.gz YMNJGDBTKSUTCP-UHFFFAOYSA-N 0 0 195.222 0.788 20 30 ACEDRN C=C(CC)CNC(=O)N1CC[C@@H]1CO 895255186 582525691 /nfs/dbraw/zinc/52/56/91/582525691.db2.gz NTGWCXCZWZYGTH-SECBINFHSA-N 0 0 198.266 0.729 20 30 ACEDRN C(=NNc1cncnc1)c1cc[nH]n1 794978618 582525991 /nfs/dbraw/zinc/52/59/91/582525991.db2.gz LCJVSSRYQMUPHV-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C=C(CC)CNC(=O)N1CC[C@H]1CO 895255187 582526024 /nfs/dbraw/zinc/52/60/24/582526024.db2.gz NTGWCXCZWZYGTH-VIFPVBQESA-N 0 0 198.266 0.729 20 30 ACEDRN N#Cc1nccnc1N1CC2(CC2)C1 895291222 582526206 /nfs/dbraw/zinc/52/62/06/582526206.db2.gz KJPQGTKXPMWLLK-UHFFFAOYSA-N 0 0 186.218 0.948 20 30 ACEDRN CON=C1CCC(O)CC1 147599584 582526698 /nfs/dbraw/zinc/52/66/98/582526698.db2.gz OXGZKFCVVCNZIB-UHFFFAOYSA-N 0 0 143.186 0.924 20 30 ACEDRN C=C[C@H](CO)NCc1ocnc1C 895340094 582527145 /nfs/dbraw/zinc/52/71/45/582527145.db2.gz HGPCHEAVPMXIID-MRVPVSSYSA-N 0 0 182.223 0.620 20 30 ACEDRN C#CCSCC(=O)NCCOC 895431556 582527675 /nfs/dbraw/zinc/52/76/75/582527675.db2.gz QYVQTJWJFKDIPG-UHFFFAOYSA-N 0 0 187.264 0.115 20 30 ACEDRN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@@H](C)C#N 727583103 582529044 /nfs/dbraw/zinc/52/90/44/582529044.db2.gz VHKDCHVIOWQYDX-XVMARJQXSA-N 0 0 197.190 0.251 20 30 ACEDRN C#CCNC(=O)N1CCCO[C@@H](C)C1 727597378 582529271 /nfs/dbraw/zinc/52/92/71/582529271.db2.gz BGWHZPBFEJCMNF-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN COC(=O)[C@@H]1C[C@@H]1C(=O)O[C@H](C)C#N 727583101 582529274 /nfs/dbraw/zinc/52/92/74/582529274.db2.gz VHKDCHVIOWQYDX-QYNIQEEDSA-N 0 0 197.190 0.251 20 30 ACEDRN C[C@H](CCC#N)CN[C@H]1CCOC1=O 895804684 582531128 /nfs/dbraw/zinc/53/11/28/582531128.db2.gz VEDMRWICRAMHHU-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](CCC#N)CN[C@H]1CCOC1=O 895804685 582531162 /nfs/dbraw/zinc/53/11/62/582531162.db2.gz VEDMRWICRAMHHU-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@](C)(O)Cc1nc(N(C)C)no1 896174694 582532200 /nfs/dbraw/zinc/53/22/00/582532200.db2.gz QWTXVDLQXQRSHX-VIFPVBQESA-N 0 0 197.238 0.615 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCC(=O)N1C 335898918 582532247 /nfs/dbraw/zinc/53/22/47/582532247.db2.gz JWGUVRIQMMGSHI-MRVPVSSYSA-N 0 0 196.250 0.252 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCC(=O)N1C 335898919 582532337 /nfs/dbraw/zinc/53/23/37/582532337.db2.gz JWGUVRIQMMGSHI-QMMMGPOBSA-N 0 0 196.250 0.252 20 30 ACEDRN C=C[C@@](C)(O)Cc1nc(N(C)C)no1 896174688 582532769 /nfs/dbraw/zinc/53/27/69/582532769.db2.gz QWTXVDLQXQRSHX-SECBINFHSA-N 0 0 197.238 0.615 20 30 ACEDRN C#CCSCC(=O)N1CC(OC)C1 896324301 582532840 /nfs/dbraw/zinc/53/28/40/582532840.db2.gz ZRVJTJKLTSWDKH-UHFFFAOYSA-N 0 0 199.275 0.210 20 30 ACEDRN C#CCNC(=O)[C@H](C)C1CC1 147990501 582533911 /nfs/dbraw/zinc/53/39/11/582533911.db2.gz PQWKBDACMBYUCX-SSDOTTSWSA-N 0 0 151.209 0.782 20 30 ACEDRN C#CCSCC(=O)NC[C@H](C)C#N 896741535 582534068 /nfs/dbraw/zinc/53/40/68/582534068.db2.gz FLNZNSNZIATJTL-MRVPVSSYSA-N 0 0 196.275 0.629 20 30 ACEDRN C#CCNC(=O)[C@@H](C)C1CC1 147990292 582534304 /nfs/dbraw/zinc/53/43/04/582534304.db2.gz PQWKBDACMBYUCX-ZETCQYMHSA-N 0 0 151.209 0.782 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCC(=O)N1C 335974084 582534321 /nfs/dbraw/zinc/53/43/21/582534321.db2.gz DHDKGRYRFWUMFG-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C#CCSCC(=O)NC[C@@H](C)C#N 896741537 582534439 /nfs/dbraw/zinc/53/44/39/582534439.db2.gz FLNZNSNZIATJTL-QMMMGPOBSA-N 0 0 196.275 0.629 20 30 ACEDRN C=CCOC(=O)CCN1CCCC1=O 727914734 582534536 /nfs/dbraw/zinc/53/45/36/582534536.db2.gz ZZJBHFZNXNTZQG-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN C#CCOC(=O)CCN1CCCC1=O 727955223 582534811 /nfs/dbraw/zinc/53/48/11/582534811.db2.gz WEPMVMVLIOAYAG-UHFFFAOYSA-N 0 0 195.218 0.175 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1C 336153565 582535558 /nfs/dbraw/zinc/53/55/58/582535558.db2.gz KITWVBQMOQEZOC-SFYZADRCSA-N 0 0 196.250 0.298 20 30 ACEDRN C=C(C)CN(C)CCS(C)(=O)=O 728054741 582535586 /nfs/dbraw/zinc/53/55/86/582535586.db2.gz OPXNJSRMQRMMOF-UHFFFAOYSA-N 0 0 191.296 0.539 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCC(=O)N1C 336153563 582535597 /nfs/dbraw/zinc/53/55/97/582535597.db2.gz KITWVBQMOQEZOC-HTQZYQBOSA-N 0 0 196.250 0.298 20 30 ACEDRN CC#CC(=O)NCCCOC 148079389 582535860 /nfs/dbraw/zinc/53/58/60/582535860.db2.gz QLNHFEYBTCDTFI-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C=CCN(C)CCS(C)(=O)=O 728054508 582535692 /nfs/dbraw/zinc/53/56/92/582535692.db2.gz YWNWFTDDCFDWHF-UHFFFAOYSA-N 0 0 177.269 0.149 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCC(=O)N1C 336153564 582535795 /nfs/dbraw/zinc/53/57/95/582535795.db2.gz KITWVBQMOQEZOC-JGVFFNPUSA-N 0 0 196.250 0.298 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCC(=O)N1C 336153566 582535814 /nfs/dbraw/zinc/53/58/14/582535814.db2.gz KITWVBQMOQEZOC-YUMQZZPRSA-N 0 0 196.250 0.298 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H](OC)C1 728125384 582536029 /nfs/dbraw/zinc/53/60/29/582536029.db2.gz BSZDEJNOLLPXPY-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H](OC)C1 728125383 582536111 /nfs/dbraw/zinc/53/61/11/582536111.db2.gz BSZDEJNOLLPXPY-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN CO[N-]C(=O)C[NH2+]C[C@@H](C)CCC#N 896927930 582537300 /nfs/dbraw/zinc/53/73/00/582537300.db2.gz VKXNHPFYCLYVMK-QMMMGPOBSA-N 0 0 199.254 0.193 20 30 ACEDRN C#CCOC(=O)c1cccc(CO)c1 728333879 582537843 /nfs/dbraw/zinc/53/78/43/582537843.db2.gz VCRMSPBIOSELJB-UHFFFAOYSA-N 0 0 190.198 0.969 20 30 ACEDRN C#CCOC(=O)CCCn1cccn1 728335396 582537372 /nfs/dbraw/zinc/53/73/72/582537372.db2.gz PSAOYQKCUWETON-UHFFFAOYSA-N 0 0 192.218 0.840 20 30 ACEDRN CO[N-]C(=O)C[NH2+]C[C@H](C)CCC#N 896927922 582537775 /nfs/dbraw/zinc/53/77/75/582537775.db2.gz VKXNHPFYCLYVMK-MRVPVSSYSA-N 0 0 199.254 0.193 20 30 ACEDRN C#CCSCC(=O)NCCCF 897046998 582537836 /nfs/dbraw/zinc/53/78/36/582537836.db2.gz HPDUXLLNKLRPJT-UHFFFAOYSA-N 0 0 189.255 0.829 20 30 ACEDRN C=C1CCC(C(=O)N2CC(O)C2)CC1 897082826 582538274 /nfs/dbraw/zinc/53/82/74/582538274.db2.gz REJBWGDGTMNYRT-UHFFFAOYSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C(CO)C(=O)NCc1ccccc1 204313873 582538359 /nfs/dbraw/zinc/53/83/59/582538359.db2.gz SHDHJWYDMQGVCV-UHFFFAOYSA-N 0 0 191.230 0.851 20 30 ACEDRN C#Cc1cccc(N(C)CC(N)=O)c1 728574000 582539193 /nfs/dbraw/zinc/53/91/93/582539193.db2.gz KWTRBJUVYHYSFM-UHFFFAOYSA-N 0 0 188.230 0.589 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CCO[C@H]1C 300399382 582539399 /nfs/dbraw/zinc/53/93/99/582539399.db2.gz UMCKWXIUPYSAFN-IVZWLZJFSA-N 0 0 195.262 0.939 20 30 ACEDRN CC(=O)O[C@@H](C)C(=O)N(C)CCC#N 728848353 582539717 /nfs/dbraw/zinc/53/97/17/582539717.db2.gz IIUKBBMBSJDKJM-ZETCQYMHSA-N 0 0 198.222 0.310 20 30 ACEDRN CC(=O)O[C@H](C)C(=O)N(C)CCC#N 728848352 582539765 /nfs/dbraw/zinc/53/97/65/582539765.db2.gz IIUKBBMBSJDKJM-SSDOTTSWSA-N 0 0 198.222 0.310 20 30 ACEDRN C=C[C@H](CO)Nc1nnc(C)o1 306293734 582540236 /nfs/dbraw/zinc/54/02/36/582540236.db2.gz VFBHZPDUMRGWIT-ZCFIWIBFSA-N 0 0 169.184 0.337 20 30 ACEDRN C[C@@H](C(=O)NO)C(F)(F)F 144017753 582540428 /nfs/dbraw/zinc/54/04/28/582540428.db2.gz KUQGMRHMWXGTJB-REOHCLBHSA-N 0 0 157.091 0.690 20 30 ACEDRN C#CC1(O)CN(c2nc(C)ns2)C1 897341722 582540526 /nfs/dbraw/zinc/54/05/26/582540526.db2.gz KVZLJGDJOOJLDS-UHFFFAOYSA-N 0 0 195.247 0.031 20 30 ACEDRN C#CC1(O)CN(c2ccc(C#N)cn2)C1 897342735 582540616 /nfs/dbraw/zinc/54/06/16/582540616.db2.gz ZTGZFRFPCCLIOS-UHFFFAOYSA-N 0 0 199.213 0.138 20 30 ACEDRN N#CCN1CCC(CCCO)CC1 144387917 582540687 /nfs/dbraw/zinc/54/06/87/582540687.db2.gz STHXVULAWNTYQC-UHFFFAOYSA-N 0 0 182.267 0.994 20 30 ACEDRN C#Cc1ccc(C(=O)NC2CC2)nc1 728856039 582540734 /nfs/dbraw/zinc/54/07/34/582540734.db2.gz ZNFVIRWVJPKZFY-UHFFFAOYSA-N 0 0 186.214 0.955 20 30 ACEDRN C#CC1(O)CN(c2ccncc2C#N)C1 897341897 582540743 /nfs/dbraw/zinc/54/07/43/582540743.db2.gz NZKUZRFXIGYWSP-UHFFFAOYSA-N 0 0 199.213 0.138 20 30 ACEDRN C#CC1(O)CN(c2cccc(C#N)n2)C1 897341919 582540749 /nfs/dbraw/zinc/54/07/49/582540749.db2.gz OYXRIGKLZOTVJR-UHFFFAOYSA-N 0 0 199.213 0.138 20 30 ACEDRN C#CC1(O)CN(c2nccs2)C1 897343229 582540787 /nfs/dbraw/zinc/54/07/87/582540787.db2.gz NLUQBISREFWTPT-UHFFFAOYSA-N 0 0 180.232 0.327 20 30 ACEDRN C#Cc1ccc(C(=O)NCC=C)cn1 728855915 582540792 /nfs/dbraw/zinc/54/07/92/582540792.db2.gz XELBTDYRYXQFAQ-UHFFFAOYSA-N 0 0 186.214 0.979 20 30 ACEDRN C#CC1(O)CN(c2ncccc2C#N)C1 897341238 582540795 /nfs/dbraw/zinc/54/07/95/582540795.db2.gz BJGFEBALEKDINN-UHFFFAOYSA-N 0 0 199.213 0.138 20 30 ACEDRN C#CCNC(=O)c1ccc(C#C)nc1 728857442 582540796 /nfs/dbraw/zinc/54/07/96/582540796.db2.gz QWCCXRAAYMTFJG-UHFFFAOYSA-N 0 0 184.198 0.426 20 30 ACEDRN CNC(=O)c1ccc(C#N)n1C 897340592 582540810 /nfs/dbraw/zinc/54/08/10/582540810.db2.gz UNVIXWHSWOSIQK-UHFFFAOYSA-N 0 0 163.180 0.256 20 30 ACEDRN CNC(=O)c1cc(C#N)[nH]c1C 897340790 582540843 /nfs/dbraw/zinc/54/08/43/582540843.db2.gz XYWNGFXUYIIBJN-UHFFFAOYSA-N 0 0 163.180 0.554 20 30 ACEDRN C#Cc1ccc(C(=O)N(C)CC#N)cn1 728863309 582541210 /nfs/dbraw/zinc/54/12/10/582541210.db2.gz LCELVHBAPSEHFR-UHFFFAOYSA-N 0 0 199.213 0.658 20 30 ACEDRN C#Cc1ccc(C(=O)N(C)CC#N)nc1 728863344 582541125 /nfs/dbraw/zinc/54/11/25/582541125.db2.gz MNCZVKRCSVHBOV-UHFFFAOYSA-N 0 0 199.213 0.658 20 30 ACEDRN C#Cc1ccc(C(=O)N[C@@H](C)C#N)nc1 728862749 582541308 /nfs/dbraw/zinc/54/13/08/582541308.db2.gz JIOPILFMZHSUNA-QMMMGPOBSA-N 0 0 199.213 0.705 20 30 ACEDRN C#Cc1ccc(C(=O)N[C@@H](C)C#N)cn1 728862858 582541435 /nfs/dbraw/zinc/54/14/35/582541435.db2.gz OYKQNWZKMZQUBO-QMMMGPOBSA-N 0 0 199.213 0.705 20 30 ACEDRN C#Cc1ccc(C(=O)NCC#N)nc1 728864775 582541797 /nfs/dbraw/zinc/54/17/97/582541797.db2.gz QMBVHFLZCLBPDP-UHFFFAOYSA-N 0 0 185.186 0.316 20 30 ACEDRN C#Cc1ccc(C(=O)NCC#N)cn1 728864686 582541819 /nfs/dbraw/zinc/54/18/19/582541819.db2.gz MKFQQMIFUWGPCB-UHFFFAOYSA-N 0 0 185.186 0.316 20 30 ACEDRN C#CCCSCC(=O)N(C)C 300796274 582542654 /nfs/dbraw/zinc/54/26/54/582542654.db2.gz ZZFPHITYUFORGT-UHFFFAOYSA-N 0 0 171.265 0.831 20 30 ACEDRN C#CCCOC(=O)[C@@H](C)NC(=O)CC 729074253 582543727 /nfs/dbraw/zinc/54/37/27/582543727.db2.gz MTTGVROIHXVBHU-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCCOC(=O)[C@H](C)NC(=O)CC 729074254 582543776 /nfs/dbraw/zinc/54/37/76/582543776.db2.gz MTTGVROIHXVBHU-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C=CCCOC(=O)[C@H]1C[C@H]1C(=O)OC 729074412 582544014 /nfs/dbraw/zinc/54/40/14/582544014.db2.gz ZNWMXOJJLIOGPZ-SFYZADRCSA-N 0 0 198.218 0.915 20 30 ACEDRN C=CCCOC(=O)[C@H]1CCC(=O)NC1 729072484 582544101 /nfs/dbraw/zinc/54/41/01/582544101.db2.gz OCRPRVZLWREILH-QMMMGPOBSA-N 0 0 197.234 0.632 20 30 ACEDRN C=CCCOC(=O)CNC(=O)C1CC1 729072460 582544213 /nfs/dbraw/zinc/54/42/13/582544213.db2.gz KKIDCUBGORJGRN-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C=CCCOC(=O)[C@@H]1CCC(=O)NC1 729072483 582544236 /nfs/dbraw/zinc/54/42/36/582544236.db2.gz OCRPRVZLWREILH-MRVPVSSYSA-N 0 0 197.234 0.632 20 30 ACEDRN CN(CCCC#N)Cc1nc[nH]n1 610433168 582545698 /nfs/dbraw/zinc/54/56/98/582545698.db2.gz UXNSGGLXJVNFGM-UHFFFAOYSA-N 0 0 179.227 0.540 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@@H]1CO 889157548 582546335 /nfs/dbraw/zinc/54/63/35/582546335.db2.gz QQHFZCHCYXTQGX-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@H]1CO 889157560 582546382 /nfs/dbraw/zinc/54/63/82/582546382.db2.gz QQHFZCHCYXTQGX-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CCSCC(=O)NC1(C#N)CC1 889656681 582546454 /nfs/dbraw/zinc/54/64/54/582546454.db2.gz IYZLHFWRRQEDEV-UHFFFAOYSA-N 0 0 194.259 0.525 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@H]1CO 889157559 582546493 /nfs/dbraw/zinc/54/64/93/582546493.db2.gz QQHFZCHCYXTQGX-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CCSCC(=O)NC(C)(C)C#N 889656699 582546582 /nfs/dbraw/zinc/54/65/82/582546582.db2.gz JRHHUXJEYJEBAG-UHFFFAOYSA-N 0 0 196.275 0.771 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@@H]1CO 889157558 582546628 /nfs/dbraw/zinc/54/66/28/582546628.db2.gz QQHFZCHCYXTQGX-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CCN(C)C(=O)c1cc(CC)on1 897535524 582547844 /nfs/dbraw/zinc/54/78/44/582547844.db2.gz LYBODSWUERUIJA-UHFFFAOYSA-N 0 0 192.218 0.942 20 30 ACEDRN C#CCSCC(=O)N(C)CC#C 897536421 582547986 /nfs/dbraw/zinc/54/79/86/582547986.db2.gz VHXKUPVEJFFGIK-UHFFFAOYSA-N 0 0 181.260 0.444 20 30 ACEDRN C#CCSCC(=O)NCC=C=C 897815947 582548912 /nfs/dbraw/zinc/54/89/12/582548912.db2.gz HMAORXXACHJLHL-UHFFFAOYSA-N 0 0 181.260 0.810 20 30 ACEDRN C#CCSCC(=O)[N-]OCC=C 897924715 582549319 /nfs/dbraw/zinc/54/93/19/582549319.db2.gz WNHGVPIOIIDYSF-UHFFFAOYSA-N 0 0 185.248 0.587 20 30 ACEDRN C#CCSCC(=O)N1CC(C#N)C1 897843372 582549559 /nfs/dbraw/zinc/54/95/59/582549559.db2.gz VLODNALAIFZBOT-UHFFFAOYSA-N 0 0 194.259 0.335 20 30 ACEDRN C#CCSCC(=O)[N-]OC(C)C 897889889 582549727 /nfs/dbraw/zinc/54/97/27/582549727.db2.gz ZMQROSQJARRUDP-UHFFFAOYSA-N 0 0 187.264 0.809 20 30 ACEDRN C#CCSCC(=O)N1CC2(CC2)C1 897873272 582549840 /nfs/dbraw/zinc/54/98/40/582549840.db2.gz QOESBAAFFKYJGJ-UHFFFAOYSA-N 0 0 195.287 0.975 20 30 ACEDRN C#CCOC(=O)C1(C(=O)NC)CCC1 730045916 582551689 /nfs/dbraw/zinc/55/16/89/582551689.db2.gz NMODCOJUBNGLBM-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN C=C(C)COC(=O)C1(C(=O)NC)CC1 730045590 582551721 /nfs/dbraw/zinc/55/17/21/582551721.db2.gz MENPSPPLDICFCF-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C=CCn1ncc(N(C)C)cc1=O 585384614 582551821 /nfs/dbraw/zinc/55/18/21/582551821.db2.gz TUXXAPPOXZUULS-UHFFFAOYSA-N 0 0 179.223 0.495 20 30 ACEDRN C=CCOC(=O)C1(C(=O)NC)CCC1 730045210 582551837 /nfs/dbraw/zinc/55/18/37/582551837.db2.gz GXWPSNNBWYETDL-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCN1CCC[C@H]1C(=O)NC(C)C 730103465 582552551 /nfs/dbraw/zinc/55/25/51/582552551.db2.gz CMBNPGHBQIAKMU-JTQLQIEISA-N 0 0 194.278 0.609 20 30 ACEDRN C#CC[N@H+]1CCC[C@H]1C(=O)[N-]OCC 730104404 582552617 /nfs/dbraw/zinc/55/26/17/582552617.db2.gz SRCXBDHBXLNFFQ-VIFPVBQESA-N 0 0 196.250 0.152 20 30 ACEDRN C#CCN1CCC[C@H]1C(=O)NCCC 730095307 582552657 /nfs/dbraw/zinc/55/26/57/582552657.db2.gz AIWTUWPZXQHDOJ-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN C/C=C\C(=O)N[C@@H](C)CC#N 211524555 582552682 /nfs/dbraw/zinc/55/26/82/582552682.db2.gz JLAJENLLVWAPLF-AVALRIAPSA-N 0 0 152.197 0.981 20 30 ACEDRN C#CCN1CCC[C@H]1C(=O)NCC=C 730103492 582552760 /nfs/dbraw/zinc/55/27/60/582552760.db2.gz FFLJYPJAKQJRMP-JTQLQIEISA-N 0 0 192.262 0.386 20 30 ACEDRN C#CCN1CCC[C@H]1C(=O)NC1CC1 730104608 582552782 /nfs/dbraw/zinc/55/27/82/582552782.db2.gz SEQALBYSFIAPFB-JTQLQIEISA-N 0 0 192.262 0.363 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)CC(=O)OC)C1 898698459 582557080 /nfs/dbraw/zinc/55/70/80/582557080.db2.gz MMDUTCFVBQIHFW-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN C=C1CN(C(=O)CNC(=O)OCC)C1 898693225 582555387 /nfs/dbraw/zinc/55/53/87/582555387.db2.gz MDDQQRRJGHVGAO-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN C=C1CN(C(=O)C[C@](C)(O)C2CC2)C1 898699266 582555603 /nfs/dbraw/zinc/55/56/03/582555603.db2.gz DRMDXALVPWUETG-NSHDSACASA-N 0 0 195.262 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)n2cccn2)C1 898692053 582555617 /nfs/dbraw/zinc/55/56/17/582555617.db2.gz JOJIWKSQLNSDFG-SECBINFHSA-N 0 0 191.234 0.843 20 30 ACEDRN C=C1CN(C(=O)CN(C)C(=O)OC)C1 898693391 582555627 /nfs/dbraw/zinc/55/56/27/582555627.db2.gz RLGKREKIAJHCCA-UHFFFAOYSA-N 0 0 198.222 0.083 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)NC(=O)CC)C1 898693072 582555335 /nfs/dbraw/zinc/55/53/35/582555335.db2.gz GHBPHXYJKZGGNQ-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)n2cccn2)C1 898692054 582555630 /nfs/dbraw/zinc/55/56/30/582555630.db2.gz JOJIWKSQLNSDFG-VIFPVBQESA-N 0 0 191.234 0.843 20 30 ACEDRN C=C1CN(C(=O)c2snnc2C)C1 898691454 582555451 /nfs/dbraw/zinc/55/54/51/582555451.db2.gz XBHLTUSFZXLOSA-UHFFFAOYSA-N 0 0 195.247 0.859 20 30 ACEDRN C=C1CN(C(=O)c2cnn(C)c2C)C1 898692284 582555478 /nfs/dbraw/zinc/55/54/78/582555478.db2.gz PAELALLCSIFOFV-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)NC(=O)CC)C1 898693073 582555493 /nfs/dbraw/zinc/55/54/93/582555493.db2.gz GHBPHXYJKZGGNQ-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCN(C)Cc1cn(CC)nn1 898657955 582555495 /nfs/dbraw/zinc/55/54/95/582555495.db2.gz NSAMFLWGDILJJM-UHFFFAOYSA-N 0 0 180.255 0.916 20 30 ACEDRN C=C1CN(C(=O)CCn2cncn2)C1 898692825 582555508 /nfs/dbraw/zinc/55/55/08/582555508.db2.gz ZRXQEQSBWBLKFJ-UHFFFAOYSA-N 0 0 192.222 0.067 20 30 ACEDRN C=C1CN(C(=O)CN2CCCC2=O)C1 898691120 582555511 /nfs/dbraw/zinc/55/55/11/582555511.db2.gz KLNBUTVCXHCPHP-UHFFFAOYSA-N 0 0 194.234 0.007 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)OCC)C1 898693211 582555535 /nfs/dbraw/zinc/55/55/35/582555535.db2.gz LIEGXSRBSWFXAM-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C1CN(C(=O)c2cc(C)no2)C1 898691269 582555549 /nfs/dbraw/zinc/55/55/49/582555549.db2.gz PBVPIHPVOZGDGA-UHFFFAOYSA-N 0 0 178.191 0.995 20 30 ACEDRN C=C1CN(C(=O)C2(O)CCCC2)C1 898693229 582555556 /nfs/dbraw/zinc/55/55/56/582555556.db2.gz MKPWHBTZLJDLTG-UHFFFAOYSA-N 0 0 181.235 0.690 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)n2cncn2)C1 898692030 582555561 /nfs/dbraw/zinc/55/55/61/582555561.db2.gz ITWVODGQPYQXPK-QMMMGPOBSA-N 0 0 192.222 0.238 20 30 ACEDRN C=C1CN(C(=O)CCn2cccn2)C1 898692616 582555724 /nfs/dbraw/zinc/55/57/24/582555724.db2.gz VPHOYWDMDMFGOY-UHFFFAOYSA-N 0 0 191.234 0.672 20 30 ACEDRN C=C1CN(C(=O)C[C@@](C)(O)C2CC2)C1 898699265 582555735 /nfs/dbraw/zinc/55/57/35/582555735.db2.gz DRMDXALVPWUETG-LLVKDONJSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2CCCO2)C1 898689432 582555764 /nfs/dbraw/zinc/55/57/64/582555764.db2.gz RHYAFUQOYZZTRL-QMMMGPOBSA-N 0 0 167.208 0.564 20 30 ACEDRN C#CCSCC(=O)NC/C=C\CO 898664076 582555832 /nfs/dbraw/zinc/55/58/32/582555832.db2.gz BPGWMJCPLZBSLM-ARJAWSKDSA-N 0 0 199.275 0.018 20 30 ACEDRN C=C1CN(C(=O)c2cc[nH]n2)C1 898693228 582555838 /nfs/dbraw/zinc/55/58/38/582555838.db2.gz MIGGNPHPXCOUFR-UHFFFAOYSA-N 0 0 163.180 0.422 20 30 ACEDRN C#CCSCC(=O)NC/C=C/CO 898664078 582555850 /nfs/dbraw/zinc/55/58/50/582555850.db2.gz BPGWMJCPLZBSLM-ONEGZZNKSA-N 0 0 199.275 0.018 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)OCC)C1 898693210 582555876 /nfs/dbraw/zinc/55/58/76/582555876.db2.gz LIEGXSRBSWFXAM-MRVPVSSYSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C1CN(C(=O)c2cc(C)on2)C1 898689309 582555893 /nfs/dbraw/zinc/55/58/93/582555893.db2.gz NFEFWYYUBNOWHN-UHFFFAOYSA-N 0 0 178.191 0.995 20 30 ACEDRN C=C1CN(C(=O)Cn2cccn2)C1 898691129 582555902 /nfs/dbraw/zinc/55/59/02/582555902.db2.gz KVCLXBPYKQZLSN-UHFFFAOYSA-N 0 0 177.207 0.282 20 30 ACEDRN C=C1CN(C(=O)[C@H]2CCCO2)C1 898689431 582555905 /nfs/dbraw/zinc/55/59/05/582555905.db2.gz RHYAFUQOYZZTRL-MRVPVSSYSA-N 0 0 167.208 0.564 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)n2cncn2)C1 898692029 582555907 /nfs/dbraw/zinc/55/59/07/582555907.db2.gz ITWVODGQPYQXPK-MRVPVSSYSA-N 0 0 192.222 0.238 20 30 ACEDRN C=C1CN(C(=O)C[C@@H]2CCCO2)C1 898693174 582555909 /nfs/dbraw/zinc/55/59/09/582555909.db2.gz JUSTVNHIEMTIJL-VIFPVBQESA-N 0 0 181.235 0.954 20 30 ACEDRN C=C1CN(C(=O)C[C@H]2CCCO2)C1 898693173 582555920 /nfs/dbraw/zinc/55/59/20/582555920.db2.gz JUSTVNHIEMTIJL-SECBINFHSA-N 0 0 181.235 0.954 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(=C)C1 898703434 582556100 /nfs/dbraw/zinc/55/61/00/582556100.db2.gz PLWCUQUYSKMEOZ-VIFPVBQESA-N 0 0 167.208 0.322 20 30 ACEDRN C=C1CN(C(=O)[C@H](CC)NC(C)=O)C1 898705014 582556125 /nfs/dbraw/zinc/55/61/25/582556125.db2.gz CMJZTLBCLRKAQP-VIFPVBQESA-N 0 0 196.250 0.300 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2CCC(=O)C2)C1 898703526 582556162 /nfs/dbraw/zinc/55/61/62/582556162.db2.gz REVSOTYHEZWIFI-MRVPVSSYSA-N 0 0 179.219 0.754 20 30 ACEDRN C=C1CN(C(=O)[C@H]2CCC(=O)C2)C1 898703527 582556169 /nfs/dbraw/zinc/55/61/69/582556169.db2.gz REVSOTYHEZWIFI-QMMMGPOBSA-N 0 0 179.219 0.754 20 30 ACEDRN C=C1CN(C(=O)c2nn(C)cc2C)C1 898703444 582556177 /nfs/dbraw/zinc/55/61/77/582556177.db2.gz PQHRQXMJMKPCER-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN C=C1CN(C(=O)c2c[nH]c(=O)n2C)C1 898703307 582556183 /nfs/dbraw/zinc/55/61/83/582556183.db2.gz MGIVEXPHCCPLBW-UHFFFAOYSA-N 0 0 193.206 0.138 20 30 ACEDRN C=C1CN(C(=O)CC2(O)CCC2)C1 898703147 582556190 /nfs/dbraw/zinc/55/61/90/582556190.db2.gz KINRCLXASLJIFE-UHFFFAOYSA-N 0 0 181.235 0.690 20 30 ACEDRN C=C1CN(C(=O)c2cn(CC)cn2)C1 898705638 582556192 /nfs/dbraw/zinc/55/61/92/582556192.db2.gz JNPKKWGITXBQLE-UHFFFAOYSA-N 0 0 191.234 0.915 20 30 ACEDRN C=C1CN(C(=O)C2CC(OC)C2)C1 898705694 582556196 /nfs/dbraw/zinc/55/61/96/582556196.db2.gz LHFLCOUHWNRFQC-UHFFFAOYSA-N 0 0 181.235 0.810 20 30 ACEDRN C=C1CN(C(=O)C2CSC2)C1 898703463 582556218 /nfs/dbraw/zinc/55/62/18/582556218.db2.gz PVMYALBRGQWBBD-UHFFFAOYSA-N 0 0 169.249 0.748 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC(=C)C1 898703507 582556300 /nfs/dbraw/zinc/55/63/00/582556300.db2.gz QXOSZRSBJSYQCT-VIFPVBQESA-N 0 0 179.219 0.423 20 30 ACEDRN C=C1CN(C(=O)[C@@H](NC=O)C(C)C)C1 898705874 582556406 /nfs/dbraw/zinc/55/64/06/582556406.db2.gz OMHZSXOOZAFRJZ-VIFPVBQESA-N 0 0 196.250 0.155 20 30 ACEDRN C=C1CN(C(=O)c2[nH]cnc2C)C1 898703336 582556423 /nfs/dbraw/zinc/55/64/23/582556423.db2.gz NLTRUCZIHXONIF-UHFFFAOYSA-N 0 0 177.207 0.730 20 30 ACEDRN C=C1CN(C(=O)CCc2cn[nH]c2)C1 898703326 582556430 /nfs/dbraw/zinc/55/64/30/582556430.db2.gz NBDDLTPBBFNUBM-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN C=C1CN(C(=O)c2nocc2C)C1 898705850 582556452 /nfs/dbraw/zinc/55/64/52/582556452.db2.gz JLHUTYRGBNIWKR-UHFFFAOYSA-N 0 0 178.191 0.995 20 30 ACEDRN C=C1CN(C(=O)Cn2ccc(C)n2)C1 898703015 582556457 /nfs/dbraw/zinc/55/64/57/582556457.db2.gz IGELUQYCFNLWSK-UHFFFAOYSA-N 0 0 191.234 0.590 20 30 ACEDRN C=C1CN(C(=O)[C@@H](CC)NC(C)=O)C1 898705013 582556477 /nfs/dbraw/zinc/55/64/77/582556477.db2.gz CMJZTLBCLRKAQP-SECBINFHSA-N 0 0 196.250 0.300 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC(=C)C1 898703506 582556524 /nfs/dbraw/zinc/55/65/24/582556524.db2.gz QXOSZRSBJSYQCT-SECBINFHSA-N 0 0 179.219 0.423 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C1 898703716 582556542 /nfs/dbraw/zinc/55/65/42/582556542.db2.gz WYDVOCDMEUJBRL-BBBLOLIVSA-N 0 0 193.246 0.952 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(=C)C1 898703432 582556546 /nfs/dbraw/zinc/55/65/46/582556546.db2.gz PLWCUQUYSKMEOZ-SECBINFHSA-N 0 0 167.208 0.322 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 898703318 582556573 /nfs/dbraw/zinc/55/65/73/582556573.db2.gz MUFVEYJAWOSXBU-RNFRBKRXSA-N 0 0 182.179 0.050 20 30 ACEDRN C=C1CN(C(=O)C[C@H](C)OC)C1 898695767 582556649 /nfs/dbraw/zinc/55/66/49/582556649.db2.gz JOQPBISDGUECCE-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C1CN(C(=O)c2ccon2)C1 898695804 582556683 /nfs/dbraw/zinc/55/66/83/582556683.db2.gz KSWPTDCMLQRTCD-UHFFFAOYSA-N 0 0 164.164 0.687 20 30 ACEDRN C=C1CN(C(=O)[C@H]2C[C@H]2C(=O)OC)C1 898694976 582556740 /nfs/dbraw/zinc/55/67/40/582556740.db2.gz QSFBVOOIKWQECN-JGVFFNPUSA-N 0 0 195.218 0.194 20 30 ACEDRN C=C1CN(C(=O)c2cnsn2)C1 898696528 582556781 /nfs/dbraw/zinc/55/67/81/582556781.db2.gz WTPZYRQPBPASEK-UHFFFAOYSA-N 0 0 181.220 0.550 20 30 ACEDRN C=C1CN(C(=O)c2ccn(C)n2)C1 898695286 582556786 /nfs/dbraw/zinc/55/67/86/582556786.db2.gz WYPADJSWEAQVSC-UHFFFAOYSA-N 0 0 177.207 0.432 20 30 ACEDRN C=C1CN(C(=O)C[C@@H]2CCOC2)C1 898697355 582556808 /nfs/dbraw/zinc/55/68/08/582556808.db2.gz USGKVIHRRGHOIK-VIFPVBQESA-N 0 0 181.235 0.811 20 30 ACEDRN C=C1CN(C(=O)Cn2cc(C)cn2)C1 898695989 582556816 /nfs/dbraw/zinc/55/68/16/582556816.db2.gz OURVCWJUTYTXMC-UHFFFAOYSA-N 0 0 191.234 0.590 20 30 ACEDRN C=C1CN(C(=O)c2cc(CC)n[nH]2)C1 898693728 582556831 /nfs/dbraw/zinc/55/68/31/582556831.db2.gz ZRHWSRJZPIIPPG-UHFFFAOYSA-N 0 0 191.234 0.984 20 30 ACEDRN C=C1CN(C(=O)CCCOC)C1 898696246 582556839 /nfs/dbraw/zinc/55/68/39/582556839.db2.gz SLSDXXPAVOHQAX-UHFFFAOYSA-N 0 0 169.224 0.811 20 30 ACEDRN C=C1CN(C(=O)c2cc(C)n[nH]2)C1 898696166 582556844 /nfs/dbraw/zinc/55/68/44/582556844.db2.gz QNEHZGKWUHGJQM-UHFFFAOYSA-N 0 0 177.207 0.730 20 30 ACEDRN C=C1CN(C(=O)C[N@@H+](C)C(C)C)C1 898695824 582556846 /nfs/dbraw/zinc/55/68/46/582556846.db2.gz LIANHUKCFZSJJQ-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN C=C1CN(C(=O)c2cn(C)nc2C)C1 898697416 582556849 /nfs/dbraw/zinc/55/68/49/582556849.db2.gz WYFYPMSRRCTSFV-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN C=C1CN(C(=O)[C@@H](CC)OC)C1 898696589 582556853 /nfs/dbraw/zinc/55/68/53/582556853.db2.gz YDGNEULPQBIWDE-MRVPVSSYSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C1CN(C(=O)c2c[nH]c(C)n2)C1 898695012 582556859 /nfs/dbraw/zinc/55/68/59/582556859.db2.gz RTRWPVIBIXNXNL-UHFFFAOYSA-N 0 0 177.207 0.730 20 30 ACEDRN C=C1CN(C(=O)C[N@@H+](C)CCC)C1 898695302 582556867 /nfs/dbraw/zinc/55/68/67/582556867.db2.gz XBSSKZKMECIURM-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=C1CN(C(=O)c2ccnc(C)n2)C1 898696180 582556878 /nfs/dbraw/zinc/55/68/78/582556878.db2.gz QVMVYMJEFOCEMX-UHFFFAOYSA-N 0 0 189.218 0.797 20 30 ACEDRN C=C1CN(C(=O)Cc2cc(C)n[nH]2)C1 898698128 582556882 /nfs/dbraw/zinc/55/68/82/582556882.db2.gz DHHKDFYYEBRXOC-UHFFFAOYSA-N 0 0 191.234 0.659 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2CCC[N@H+]2C)C1 898696146 582556908 /nfs/dbraw/zinc/55/69/08/582556908.db2.gz PWBLUFJVFFPVNU-VIFPVBQESA-N 0 0 180.251 0.479 20 30 ACEDRN C=C1CN(C(=O)CCNC(=O)OC)C1 898694571 582556959 /nfs/dbraw/zinc/55/69/59/582556959.db2.gz JRPOFVGAKYGLBZ-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN C=C1CN(C(=O)c2nnn(C)c2C)C1 898697417 582556969 /nfs/dbraw/zinc/55/69/69/582556969.db2.gz WZMZPCLGTKBONE-UHFFFAOYSA-N 0 0 192.222 0.136 20 30 ACEDRN C=C1CN(C(=O)[C@H](CC)OC)C1 898696750 582556984 /nfs/dbraw/zinc/55/69/84/582556984.db2.gz YDGNEULPQBIWDE-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)CC(=O)OC)C1 898698460 582557022 /nfs/dbraw/zinc/55/70/22/582557022.db2.gz MMDUTCFVBQIHFW-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C=C1CN(C(=O)c2cc(C)nn2C)C1 898695752 582557057 /nfs/dbraw/zinc/55/70/57/582557057.db2.gz IQICLCVDGBJTTF-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN C=C1CN(C(=O)COCC2CC2)C1 898693671 582557090 /nfs/dbraw/zinc/55/70/90/582557090.db2.gz YNMGOPWMDRIPKZ-UHFFFAOYSA-N 0 0 181.235 0.811 20 30 ACEDRN C=C1CN(C(=O)c2ccnn2C)C1 898696520 582557095 /nfs/dbraw/zinc/55/70/95/582557095.db2.gz WPNXMEPJHJCBGP-UHFFFAOYSA-N 0 0 177.207 0.432 20 30 ACEDRN C=C1CN(C(=O)[C@H]2CCC[N@H+]2C)C1 898696145 582557105 /nfs/dbraw/zinc/55/71/05/582557105.db2.gz PWBLUFJVFFPVNU-SECBINFHSA-N 0 0 180.251 0.479 20 30 ACEDRN C=C1CN(C(=O)CCCC(N)=O)C1 898695875 582557118 /nfs/dbraw/zinc/55/71/18/582557118.db2.gz MECCEIUNUPORBH-UHFFFAOYSA-N 0 0 182.223 0.040 20 30 ACEDRN C=C1CN(C(=O)C[C@@H](C)OC)C1 898695766 582557122 /nfs/dbraw/zinc/55/71/22/582557122.db2.gz JOQPBISDGUECCE-MRVPVSSYSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C1CN(C(=O)[C@H]2CCCC[N@H+]2C)C1 898697142 582557145 /nfs/dbraw/zinc/55/71/45/582557145.db2.gz QSTCSGIEISIYQI-SNVBAGLBSA-N 0 0 194.278 0.869 20 30 ACEDRN C=C1CN(C(=O)C2(F)CCOCC2)C1 898706503 582557156 /nfs/dbraw/zinc/55/71/56/582557156.db2.gz PJYWVQFWMLYLPF-UHFFFAOYSA-N 0 0 199.225 0.904 20 30 ACEDRN C=C1CN(C(=O)c2cnns2)C1 898696253 582557165 /nfs/dbraw/zinc/55/71/65/582557165.db2.gz SNGGRBNRJRDZHV-UHFFFAOYSA-N 0 0 181.220 0.550 20 30 ACEDRN C=C1CN(C(=O)CCOC)C1 898694699 582557174 /nfs/dbraw/zinc/55/71/74/582557174.db2.gz NPGRRDIZSFVYBF-UHFFFAOYSA-N 0 0 155.197 0.421 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2CCCC[N@H+]2C)C1 898697141 582557181 /nfs/dbraw/zinc/55/71/81/582557181.db2.gz QSTCSGIEISIYQI-JTQLQIEISA-N 0 0 194.278 0.869 20 30 ACEDRN C=C1CN(C(=O)C[C@H]2CCOC2)C1 898697354 582557194 /nfs/dbraw/zinc/55/71/94/582557194.db2.gz USGKVIHRRGHOIK-SECBINFHSA-N 0 0 181.235 0.811 20 30 ACEDRN C=C1CN(C(=O)c2cocn2)C1 898695401 582557196 /nfs/dbraw/zinc/55/71/96/582557196.db2.gz YWVGZGIPSPPLQC-UHFFFAOYSA-N 0 0 164.164 0.687 20 30 ACEDRN C=C1CN(C(=O)CCn2ccnc2)C1 898696423 582557204 /nfs/dbraw/zinc/55/72/04/582557204.db2.gz TYGFKCZDDHBLRQ-UHFFFAOYSA-N 0 0 191.234 0.672 20 30 ACEDRN C=C1CN(C(=O)c2cnn(CC)c2)C1 898697096 582557214 /nfs/dbraw/zinc/55/72/14/582557214.db2.gz PLFSPFJFWVLLEV-UHFFFAOYSA-N 0 0 191.234 0.915 20 30 ACEDRN C#CC(=O)N1CC[C@H](OC)[C@H](C)C1 899152606 582557489 /nfs/dbraw/zinc/55/74/89/582557489.db2.gz INGMUONYBRIDJK-BDAKNGLRSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@@H](OC(C)C)C1 899158836 582557705 /nfs/dbraw/zinc/55/77/05/582557705.db2.gz JYFUMPZPOOTUCV-DTORHVGOSA-N 0 0 181.235 0.692 20 30 ACEDRN C#CC(=O)N(C)CC(C)(C)CO 899149829 582557713 /nfs/dbraw/zinc/55/77/13/582557713.db2.gz UZEPTJBQLVYSSK-UHFFFAOYSA-N 0 0 169.224 0.097 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCOC(C)(C)C1 899160037 582557787 /nfs/dbraw/zinc/55/77/87/582557787.db2.gz ZKIAFCKAOKZQOU-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@@H](OCC)C1 899158835 582557895 /nfs/dbraw/zinc/55/78/95/582557895.db2.gz JXDBZPZDQWZEDB-OCAPTIKFSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)N1CC[C@H](CCCO)C1 899160133 582557904 /nfs/dbraw/zinc/55/79/04/582557904.db2.gz ZQCIDJAAMPRCTB-VIFPVBQESA-N 0 0 181.235 0.241 20 30 ACEDRN C#CC(=O)NC[C@H]1CCOC(C)(C)C1 899160039 582557907 /nfs/dbraw/zinc/55/79/07/582557907.db2.gz ZKIAFCKAOKZQOU-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)N1CC[C@@H](CCCO)C1 899160049 582557913 /nfs/dbraw/zinc/55/79/13/582557913.db2.gz ZQCIDJAAMPRCTB-SECBINFHSA-N 0 0 181.235 0.241 20 30 ACEDRN C#CC(=O)N(CC(F)F)C[C@H](C)O 899156496 582558095 /nfs/dbraw/zinc/55/80/95/582558095.db2.gz SGHBUZRSCZMASP-LURJTMIESA-N 0 0 191.177 0.094 20 30 ACEDRN C#CC(=O)N[C@@H]1CCO[C@H]1CC 899161384 582558120 /nfs/dbraw/zinc/55/81/20/582558120.db2.gz JJUOUZSTSYHYPY-SFYZADRCSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)NCC1(C#N)CCC1 899167912 582558125 /nfs/dbraw/zinc/55/81/25/582558125.db2.gz RMSMRYGQDWIMBU-UHFFFAOYSA-N 0 0 162.192 0.430 20 30 ACEDRN C#CC(=O)N1CCC[C@H](CO)[C@H]1C 899164379 582558139 /nfs/dbraw/zinc/55/81/39/582558139.db2.gz QPUQJGSINBIERQ-RKDXNWHRSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC(=O)NC[C@H](C)CCOC 899161651 582558157 /nfs/dbraw/zinc/55/81/57/582558157.db2.gz OCGKHMDHWPRVFJ-MRVPVSSYSA-N 0 0 169.224 0.408 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OC)[C@@H](C)C1 899152607 582558220 /nfs/dbraw/zinc/55/82/20/582558220.db2.gz INGMUONYBRIDJK-DTWKUNHWSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@@](C)(OC)C1CC1 899162041 582558262 /nfs/dbraw/zinc/55/82/62/582558262.db2.gz USOUQJKGBISODN-LDYMZIIASA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)N1CCC[C@H](CO)[C@@H]1C 899164377 582558292 /nfs/dbraw/zinc/55/82/92/582558292.db2.gz QPUQJGSINBIERQ-DTWKUNHWSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](CO)[C@@H]1C 899164378 582558302 /nfs/dbraw/zinc/55/83/02/582558302.db2.gz QPUQJGSINBIERQ-IUCAKERBSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC(=O)N(CC(F)F)C[C@@H](C)O 899156497 582558315 /nfs/dbraw/zinc/55/83/15/582558315.db2.gz SGHBUZRSCZMASP-ZCFIWIBFSA-N 0 0 191.177 0.094 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OC)[C@H](C)C1 899152609 582558384 /nfs/dbraw/zinc/55/83/84/582558384.db2.gz INGMUONYBRIDJK-RKDXNWHRSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCSCC(=O)NC1(C)COC1 899166538 582558464 /nfs/dbraw/zinc/55/84/64/582558464.db2.gz PRBPETIMLBTYHA-UHFFFAOYSA-N 0 0 199.275 0.258 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@](C)(OC)C1CC1 899162039 582558487 /nfs/dbraw/zinc/55/84/87/582558487.db2.gz USOUQJKGBISODN-KCJUWKMLSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)NCC(C)(C)OCC1CC1 899162213 582558519 /nfs/dbraw/zinc/55/85/19/582558519.db2.gz WVWTUBFSUANIJS-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)N[C@H]1CCC[C@@H]2C[C@H]12 899162197 582558524 /nfs/dbraw/zinc/55/85/24/582558524.db2.gz WLBARHFKCHPVHE-VGMNWLOBSA-N 0 0 163.220 0.924 20 30 ACEDRN C#CC(=O)N1CC[C@H](OC)C(C)(C)C1 899154057 582558529 /nfs/dbraw/zinc/55/85/29/582558529.db2.gz XZEVOVZOGSDSCO-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H]1c1ccco1 899165416 582558543 /nfs/dbraw/zinc/55/85/43/582558543.db2.gz MRDXWQIBFSAERR-HTQZYQBOSA-N 0 0 175.187 0.885 20 30 ACEDRN C#CC(=O)Nc1nccn1C1CC1 899165674 582558548 /nfs/dbraw/zinc/55/85/48/582558548.db2.gz PLYWJBOVRUCQAX-UHFFFAOYSA-N 0 0 175.191 0.790 20 30 ACEDRN C#CC(=O)NC[C@@H](C)CCOC 899161652 582558569 /nfs/dbraw/zinc/55/85/69/582558569.db2.gz OCGKHMDHWPRVFJ-QMMMGPOBSA-N 0 0 169.224 0.408 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@@](C)(OC)C1CC1 899162038 582558573 /nfs/dbraw/zinc/55/85/73/582558573.db2.gz USOUQJKGBISODN-GZMMTYOYSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OC)C(C)(C)C1 899154056 582558642 /nfs/dbraw/zinc/55/86/42/582558642.db2.gz XZEVOVZOGSDSCO-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@](C)(OC)C1CC1 899162040 582558661 /nfs/dbraw/zinc/55/86/61/582558661.db2.gz USOUQJKGBISODN-KWQFWETISA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)NCCCC1(O)CCC1 899167689 582558665 /nfs/dbraw/zinc/55/86/65/582558665.db2.gz PFAHPLBWYUWNEH-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN C#CC(=O)N[C@H](CC1CC1)C(=O)OC 899161854 582558689 /nfs/dbraw/zinc/55/86/89/582558689.db2.gz RLSMWXRCPPWPQU-MRVPVSSYSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CC(=O)N[C@@H](CC1CC1)C(=O)OC 899161855 582558697 /nfs/dbraw/zinc/55/86/97/582558697.db2.gz RLSMWXRCPPWPQU-QMMMGPOBSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](CO)[C@H]1C 899164376 582558702 /nfs/dbraw/zinc/55/87/02/582558702.db2.gz QPUQJGSINBIERQ-BDAKNGLRSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC(=O)N1CC[C@H](OC)[C@@H](C)C1 899152608 582558706 /nfs/dbraw/zinc/55/87/06/582558706.db2.gz INGMUONYBRIDJK-IUCAKERBSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCSCC(=O)N1CC[C@@H]1C 899201811 582558934 /nfs/dbraw/zinc/55/89/34/582558934.db2.gz YVSWPBVHVNOPDU-QMMMGPOBSA-N 0 0 183.276 0.974 20 30 ACEDRN C#CCSCC(=O)N1CC[C@H]1C 899201809 582559097 /nfs/dbraw/zinc/55/90/97/582559097.db2.gz YVSWPBVHVNOPDU-MRVPVSSYSA-N 0 0 183.276 0.974 20 30 ACEDRN C#CCNC(=S)NC/C=C/Cl 899722196 582563925 /nfs/dbraw/zinc/56/39/25/582563925.db2.gz RIDOMSWCAHMZPS-ONEGZZNKSA-N 0 0 188.683 0.836 20 30 ACEDRN C#CC1(O)CN(C(=O)NC(C)(C)C)C1 899462238 582562240 /nfs/dbraw/zinc/56/22/40/582562240.db2.gz DLJPTAARAQWIDG-UHFFFAOYSA-N 0 0 196.250 0.174 20 30 ACEDRN C=CCn1cc(CN(C)C(C)=O)nn1 899699425 582562797 /nfs/dbraw/zinc/56/27/97/582562797.db2.gz KVUSSXMUJJYNFP-UHFFFAOYSA-N 0 0 194.238 0.442 20 30 ACEDRN C=CCn1cc(COC(N)=O)nn1 899699175 582562941 /nfs/dbraw/zinc/56/29/41/582562941.db2.gz DTRLCQKAXOCGDH-UHFFFAOYSA-N 0 0 182.183 0.473 20 30 ACEDRN C=CCNC(=S)N1CC[C@H]1CO 899657766 582563036 /nfs/dbraw/zinc/56/30/36/582563036.db2.gz UNKRKWIOROLAGM-ZETCQYMHSA-N 0 0 186.280 0.114 20 30 ACEDRN C=CCNC(=S)N1CC[C@@H]1CO 899657765 582563095 /nfs/dbraw/zinc/56/30/95/582563095.db2.gz UNKRKWIOROLAGM-SSDOTTSWSA-N 0 0 186.280 0.114 20 30 ACEDRN CON=CC(=O)N(C)CCCF 899811106 582563269 /nfs/dbraw/zinc/56/32/69/582563269.db2.gz HHYRDHCTUFYDMU-UHFFFAOYSA-N 0 0 176.191 0.437 20 30 ACEDRN C#CCNC(=S)NC/C=C\Cl 899722195 582563489 /nfs/dbraw/zinc/56/34/89/582563489.db2.gz RIDOMSWCAHMZPS-ARJAWSKDSA-N 0 0 188.683 0.836 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CCCF 899812156 582563666 /nfs/dbraw/zinc/56/36/66/582563666.db2.gz UHGGBOPURXKFJJ-VIFPVBQESA-N 0 0 189.230 0.741 20 30 ACEDRN C=CCCn1cc(COC(N)=O)nn1 899711319 582563772 /nfs/dbraw/zinc/56/37/72/582563772.db2.gz FFMLOJWIOQXNHO-UHFFFAOYSA-N 0 0 196.210 0.864 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CCCF 899812155 582563992 /nfs/dbraw/zinc/56/39/92/582563992.db2.gz UHGGBOPURXKFJJ-SECBINFHSA-N 0 0 189.230 0.741 20 30 ACEDRN C=C1CN(C[C@H](O)CSC)C1 899900199 582564151 /nfs/dbraw/zinc/56/41/51/582564151.db2.gz LLELHQXSZMSTLC-QMMMGPOBSA-N 0 0 173.281 0.582 20 30 ACEDRN C=C1CN(C[C@@H](O)CCOCC)C1 899899720 582564156 /nfs/dbraw/zinc/56/41/56/582564156.db2.gz AWEOPFZNYJKQAR-JTQLQIEISA-N 0 0 185.267 0.646 20 30 ACEDRN C=C1CN(C[C@H](O)Cn2cccn2)C1 899899826 582564414 /nfs/dbraw/zinc/56/44/14/582564414.db2.gz CBSFGAYRSVNIHH-JTQLQIEISA-N 0 0 193.250 0.116 20 30 ACEDRN C=C1CN(C[C@@H](O)CSC)C1 899900198 582564662 /nfs/dbraw/zinc/56/46/62/582564662.db2.gz LLELHQXSZMSTLC-MRVPVSSYSA-N 0 0 173.281 0.582 20 30 ACEDRN C=C1CN(C[C@H](O)CCOCC)C1 899899721 582564728 /nfs/dbraw/zinc/56/47/28/582564728.db2.gz AWEOPFZNYJKQAR-SNVBAGLBSA-N 0 0 185.267 0.646 20 30 ACEDRN CC#CCN(C)Cc1cn(CC)nn1 899869222 582564915 /nfs/dbraw/zinc/56/49/15/582564915.db2.gz WYOZQKHRWYWCOC-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN C=C1CN(C[C@H](O)COCC(C)C)C1 899899871 582565249 /nfs/dbraw/zinc/56/52/49/582565249.db2.gz CWYQXPCMHYOYAP-NSHDSACASA-N 0 0 199.294 0.892 20 30 ACEDRN C=C1CN(C[C@@H](O)COCC(C)C)C1 899899870 582565271 /nfs/dbraw/zinc/56/52/71/582565271.db2.gz CWYQXPCMHYOYAP-LLVKDONJSA-N 0 0 199.294 0.892 20 30 ACEDRN C=C1CN(C[C@H](O)COCC)C1 899900851 582565285 /nfs/dbraw/zinc/56/52/85/582565285.db2.gz WXXPFETUEOFMJJ-VIFPVBQESA-N 0 0 171.240 0.256 20 30 ACEDRN C=C1CN(CC[N+](=O)[O-])C1 899900732 582565303 /nfs/dbraw/zinc/56/53/03/582565303.db2.gz SRBDDUGXQPHWSX-UHFFFAOYSA-N 0 0 142.158 0.135 20 30 ACEDRN C=C1CN(C[C@]2(O)CCCOC2)C1 899900873 582565304 /nfs/dbraw/zinc/56/53/04/582565304.db2.gz XHLMYTBHXIDYSE-SNVBAGLBSA-N 0 0 183.251 0.400 20 30 ACEDRN C=C1CN(C[C@@H](O)c2ccccn2)C1 899900693 582565347 /nfs/dbraw/zinc/56/53/47/582565347.db2.gz RQIPISARXCNMID-LLVKDONJSA-N 0 0 190.246 0.987 20 30 ACEDRN C=C1CN(C[C@@H](O)Cn2cccn2)C1 899899827 582565364 /nfs/dbraw/zinc/56/53/64/582565364.db2.gz CBSFGAYRSVNIHH-SNVBAGLBSA-N 0 0 193.250 0.116 20 30 ACEDRN C=C1CN(C[C@H](O)c2ccccn2)C1 899900695 582565401 /nfs/dbraw/zinc/56/54/01/582565401.db2.gz RQIPISARXCNMID-NSHDSACASA-N 0 0 190.246 0.987 20 30 ACEDRN C=C1CN(C[C@@](C)(O)C(F)F)C1 899900031 582565411 /nfs/dbraw/zinc/56/54/11/582565411.db2.gz GPOCSZLNIUWIKR-MRVPVSSYSA-N 0 0 177.194 0.874 20 30 ACEDRN C=C1CN(C[C@@H](O)COCC)C1 899900850 582565415 /nfs/dbraw/zinc/56/54/15/582565415.db2.gz WXXPFETUEOFMJJ-SECBINFHSA-N 0 0 171.240 0.256 20 30 ACEDRN C=C1CN(C[C@@]2(O)CCCOC2)C1 899900872 582565463 /nfs/dbraw/zinc/56/54/63/582565463.db2.gz XHLMYTBHXIDYSE-JTQLQIEISA-N 0 0 183.251 0.400 20 30 ACEDRN N#Cc1cn(CC2(O)CCCC2)nn1 899901600 582565477 /nfs/dbraw/zinc/56/54/77/582565477.db2.gz PUFCRVSIRXPBDA-UHFFFAOYSA-N 0 0 192.222 0.455 20 30 ACEDRN N#Cc1cn(CC2(O)CCC2)nn1 899901722 582565507 /nfs/dbraw/zinc/56/55/07/582565507.db2.gz UOQYVLRKOREOSZ-UHFFFAOYSA-N 0 0 178.195 0.065 20 30 ACEDRN C=C1CN(C[C@](C)(O)C(F)F)C1 899900032 582565750 /nfs/dbraw/zinc/56/57/50/582565750.db2.gz GPOCSZLNIUWIKR-QMMMGPOBSA-N 0 0 177.194 0.874 20 30 ACEDRN C=C1CN(C[C@H](O)C[N@@H+](C)C2CC2)C1 899900355 582565760 /nfs/dbraw/zinc/56/57/60/582565760.db2.gz OLBIYWUUFCRWOK-LLVKDONJSA-N 0 0 196.294 0.313 20 30 ACEDRN CCOC(=O)c1cnn(CCC#N)n1 899903530 582565793 /nfs/dbraw/zinc/56/57/93/582565793.db2.gz ZKYFOYKBSOFBKY-UHFFFAOYSA-N 0 0 194.194 0.368 20 30 ACEDRN C=C1CN(C[C@H](C)S(C)(=O)=O)C1 899900789 582565819 /nfs/dbraw/zinc/56/58/19/582565819.db2.gz VLSAKYHUWCXBGG-QMMMGPOBSA-N 0 0 189.280 0.291 20 30 ACEDRN C=C1CN(C[C@@H](O)C[N@@H+](C)C2CC2)C1 899900356 582565826 /nfs/dbraw/zinc/56/58/26/582565826.db2.gz OLBIYWUUFCRWOK-NSHDSACASA-N 0 0 196.294 0.313 20 30 ACEDRN C=C1CN(CCS(=O)(=O)CC)C1 899900440 582565845 /nfs/dbraw/zinc/56/58/45/582565845.db2.gz QLMRKTWVXRALFW-UHFFFAOYSA-N 0 0 189.280 0.293 20 30 ACEDRN C=C1CN(CCC(=O)N(C)OC)C1 899900917 582565867 /nfs/dbraw/zinc/56/58/67/582565867.db2.gz YJZJCZOYYOXKRG-UHFFFAOYSA-N 0 0 184.239 0.268 20 30 ACEDRN C=C1CN(C[C@@H](C)S(C)(=O)=O)C1 899900788 582565873 /nfs/dbraw/zinc/56/58/73/582565873.db2.gz VLSAKYHUWCXBGG-MRVPVSSYSA-N 0 0 189.280 0.291 20 30 ACEDRN N#CCCN1CC(N2CCCC2=O)C1 899911077 582566540 /nfs/dbraw/zinc/56/65/40/582566540.db2.gz QCCBLWZODNODRW-UHFFFAOYSA-N 0 0 193.250 0.207 20 30 ACEDRN C=CCNC(=O)[C@@H](C)[C@H](O)CC 899922088 582567051 /nfs/dbraw/zinc/56/70/51/582567051.db2.gz KVWGXBQRFQQABU-JGVFFNPUSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)[C@H](C)[C@H](O)CC 899922087 582567349 /nfs/dbraw/zinc/56/73/49/582567349.db2.gz KVWGXBQRFQQABU-HTQZYQBOSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCS(=O)(=O)CCOC1CC1 899974245 582567675 /nfs/dbraw/zinc/56/76/75/582567675.db2.gz STJMUAQMZBECCU-UHFFFAOYSA-N 0 0 190.264 0.766 20 30 ACEDRN C=CCNC(=O)[C@@H](C)[C@@H](O)CC 899922090 582567820 /nfs/dbraw/zinc/56/78/20/582567820.db2.gz KVWGXBQRFQQABU-YUMQZZPRSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)[C@H](C)[C@@H](O)CC 899922089 582568170 /nfs/dbraw/zinc/56/81/70/582568170.db2.gz KVWGXBQRFQQABU-SFYZADRCSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)CN(CC)C(=O)C=C 899922116 582568178 /nfs/dbraw/zinc/56/81/78/582568178.db2.gz LRSTWKRKLVPBTO-UHFFFAOYSA-N 0 0 196.250 0.323 20 30 ACEDRN C#CCNC(=O)[C@H](C)[C@@H](O)CC 899975554 582568374 /nfs/dbraw/zinc/56/83/74/582568374.db2.gz LVWMJIZMWWMRAD-SFYZADRCSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)[C@@H](C)[C@@H](O)CC 899975555 582568383 /nfs/dbraw/zinc/56/83/83/582568383.db2.gz LVWMJIZMWWMRAD-YUMQZZPRSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)[C@H](C)[C@H](O)CC 899975552 582568426 /nfs/dbraw/zinc/56/84/26/582568426.db2.gz LVWMJIZMWWMRAD-HTQZYQBOSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)[C@@H](C)[C@H](O)CC 899975553 582568429 /nfs/dbraw/zinc/56/84/29/582568429.db2.gz LVWMJIZMWWMRAD-JGVFFNPUSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCNC(=O)c1nnc(CC)s1 899975291 582568445 /nfs/dbraw/zinc/56/84/45/582568445.db2.gz JUVHWWLSEHKUGC-UHFFFAOYSA-N 0 0 195.247 0.464 20 30 ACEDRN C#CCNC(=O)/C=C(\C)Cl 899975265 582568491 /nfs/dbraw/zinc/56/84/91/582568491.db2.gz JAKZZROSUAKYAN-AATRIKPKSA-N 0 0 157.600 0.878 20 30 ACEDRN C#CCNC(=O)/C=C(/C)Cl 899975266 582568493 /nfs/dbraw/zinc/56/84/93/582568493.db2.gz JAKZZROSUAKYAN-WAYWQWQTSA-N 0 0 157.600 0.878 20 30 ACEDRN CCn1nc(C)c(CC(=O)NO)c1C 900091282 582569845 /nfs/dbraw/zinc/56/98/45/582569845.db2.gz VSUSZIMVYZTZLU-UHFFFAOYSA-N 0 0 197.238 0.568 20 30 ACEDRN O=C(NO)C1SCCCS1 900090795 582569858 /nfs/dbraw/zinc/56/98/58/582569858.db2.gz LDQRRUQJJMDRRF-UHFFFAOYSA-N 0 0 179.266 0.688 20 30 ACEDRN Cn1cnc2cccc(C(=O)NO)c21 900089718 582569946 /nfs/dbraw/zinc/56/99/46/582569946.db2.gz WRBOCFOLAUYQMK-UHFFFAOYSA-N 0 0 191.190 0.692 20 30 ACEDRN O=C(NO)c1ncc2ccccn12 900090697 582570043 /nfs/dbraw/zinc/57/00/43/582570043.db2.gz JOSQJPPHDYKHPL-UHFFFAOYSA-N 0 0 177.163 0.453 20 30 ACEDRN O=C(NO)c1c[nH]nc1-c1ccco1 900091397 582570067 /nfs/dbraw/zinc/57/00/67/582570067.db2.gz ZPHSFNJXDOMIFU-UHFFFAOYSA-N 0 0 193.162 0.789 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](C)[C@H](O)CC 900353373 582571953 /nfs/dbraw/zinc/57/19/53/582571953.db2.gz MSPSXNLDNNIXFM-VHSXEESVSA-N 0 0 197.278 0.875 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)NC[C@H](C)C#N 900651077 582575553 /nfs/dbraw/zinc/57/55/53/582575553.db2.gz VAHPMUSXLNPDLV-VGMNWLOBSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CCN(CC)C(=O)CC1COC1 900353232 582572055 /nfs/dbraw/zinc/57/20/55/582572055.db2.gz LTABWOOHRKUHKY-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)N(C)CCC#N 900356423 582572069 /nfs/dbraw/zinc/57/20/69/582572069.db2.gz JGZXDRHCQKYEPA-RKDXNWHRSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)N(C)CCC#N 900356420 582572114 /nfs/dbraw/zinc/57/21/14/582572114.db2.gz JGZXDRHCQKYEPA-DTWKUNHWSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)N(CC)CC#N 900361414 582572255 /nfs/dbraw/zinc/57/22/55/582572255.db2.gz KSKDXFNOSRPCCJ-DTWKUNHWSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N(CC)CC#N 900361415 582572264 /nfs/dbraw/zinc/57/22/64/582572264.db2.gz KSKDXFNOSRPCCJ-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CCN(CC)C(=O)Cc1cnc[nH]1 900352224 582572294 /nfs/dbraw/zinc/57/22/94/582572294.db2.gz DJKDPEPZLDCIFH-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](C)[C@H](O)CC 900353364 582572328 /nfs/dbraw/zinc/57/23/28/582572328.db2.gz MSPSXNLDNNIXFM-NXEZZACHSA-N 0 0 197.278 0.875 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N(CC)CC#N 900361413 582572353 /nfs/dbraw/zinc/57/23/53/582572353.db2.gz KSKDXFNOSRPCCJ-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](C)[C@@H](O)CC 900353371 582572355 /nfs/dbraw/zinc/57/23/55/582572355.db2.gz MSPSXNLDNNIXFM-UWVGGRQHSA-N 0 0 197.278 0.875 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)N(CC)CC#N 900361416 582572361 /nfs/dbraw/zinc/57/23/61/582572361.db2.gz KSKDXFNOSRPCCJ-RKDXNWHRSA-N 0 0 198.266 0.765 20 30 ACEDRN CCN(CC#N)C(=O)Cc1cnc[nH]1 900361201 582572409 /nfs/dbraw/zinc/57/24/09/582572409.db2.gz BPJKFYOIMRPJQU-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N[C@@H](C)C#N 900400406 582572418 /nfs/dbraw/zinc/57/24/18/582572418.db2.gz NQBOYHGWIVIKIA-FXQIFTODSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N(C)CCC#N 900356419 582572422 /nfs/dbraw/zinc/57/24/22/582572422.db2.gz JGZXDRHCQKYEPA-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](C)[C@@H](O)CC 900353375 582572430 /nfs/dbraw/zinc/57/24/30/582572430.db2.gz MSPSXNLDNNIXFM-ZJUUUORDSA-N 0 0 197.278 0.875 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N(C)CCC#N 900356422 582572461 /nfs/dbraw/zinc/57/24/61/582572461.db2.gz JGZXDRHCQKYEPA-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N[C@@H](C)C#N 900400409 582572473 /nfs/dbraw/zinc/57/24/73/582572473.db2.gz NQBOYHGWIVIKIA-RNJXMRFFSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N[C@H](C)CC#N 900432795 582572607 /nfs/dbraw/zinc/57/26/07/582572607.db2.gz HPUQVLBEJFKIPX-HLTSFMKQSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N[C@@H](C)CC#N 900432794 582572663 /nfs/dbraw/zinc/57/26/63/582572663.db2.gz HPUQVLBEJFKIPX-CIUDSAMLSA-N 0 0 198.266 0.812 20 30 ACEDRN Cc1nc(C)c(C(=O)N[C@@H](C)C#N)[nH]1 900400632 582572678 /nfs/dbraw/zinc/57/26/78/582572678.db2.gz PHYGVFVGJHFREG-YFKPBYRVSA-N 0 0 192.222 0.668 20 30 ACEDRN Cc1ncc(C(=O)N[C@@H](C)C#N)n1C 900401412 582572715 /nfs/dbraw/zinc/57/27/15/582572715.db2.gz WPNJAILNDLCGQQ-LURJTMIESA-N 0 0 192.222 0.370 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N[C@@H](C)CC#N 900432797 582572750 /nfs/dbraw/zinc/57/27/50/582572750.db2.gz HPUQVLBEJFKIPX-YIZRAAEISA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N[C@H](C)CC#N 900432796 582572808 /nfs/dbraw/zinc/57/28/08/582572808.db2.gz HPUQVLBEJFKIPX-VGMNWLOBSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N[C@@H](C#N)CC 900472102 582573429 /nfs/dbraw/zinc/57/34/29/582573429.db2.gz QGLYNOOPMZYNQG-YIZRAAEISA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)NCC#N 900465006 582573449 /nfs/dbraw/zinc/57/34/49/582573449.db2.gz XIXZHAFBIPVNLN-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N(C)CC#N 900454102 582573489 /nfs/dbraw/zinc/57/34/89/582573489.db2.gz YQNAKGWRPAVYEX-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)NCC#N 900465003 582573499 /nfs/dbraw/zinc/57/34/99/582573499.db2.gz XIXZHAFBIPVNLN-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N(C)CC#N 900454103 582573582 /nfs/dbraw/zinc/57/35/82/582573582.db2.gz YQNAKGWRPAVYEX-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN C/C(Cl)=C\C(=O)NCC#N 900464994 582573624 /nfs/dbraw/zinc/57/36/24/582573624.db2.gz XBVCXYVISPENJJ-SNAWJCMRSA-N 0 0 158.588 0.769 20 30 ACEDRN CCc1nnc(C(=O)NCC#N)s1 900463989 582573745 /nfs/dbraw/zinc/57/37/45/582573745.db2.gz IZWFAHZYEUHIPL-UHFFFAOYSA-N 0 0 196.235 0.354 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N[C@@H](C#N)CC 900472100 582573774 /nfs/dbraw/zinc/57/37/74/582573774.db2.gz QGLYNOOPMZYNQG-HLTSFMKQSA-N 0 0 198.266 0.812 20 30 ACEDRN C/C(Cl)=C/C(=O)NCC#N 900464993 582573778 /nfs/dbraw/zinc/57/37/78/582573778.db2.gz XBVCXYVISPENJJ-PLNGDYQASA-N 0 0 158.588 0.769 20 30 ACEDRN Cc1nc(C)c(C(=O)N(C)CC#N)[nH]1 900452589 582573795 /nfs/dbraw/zinc/57/37/95/582573795.db2.gz PPDLYKZSHYYDJM-UHFFFAOYSA-N 0 0 192.222 0.622 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](C)[C@H](O)CC 900472099 582573799 /nfs/dbraw/zinc/57/37/99/582573799.db2.gz QGLYNOOPMZYNQG-DJLDLDEBSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](C)[C@H](O)CC 900472101 582573801 /nfs/dbraw/zinc/57/38/01/582573801.db2.gz QGLYNOOPMZYNQG-IWSPIJDZSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)NCC#N 900465004 582573830 /nfs/dbraw/zinc/57/38/30/582573830.db2.gz XIXZHAFBIPVNLN-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)NCC#N 900465005 582573888 /nfs/dbraw/zinc/57/38/88/582573888.db2.gz XIXZHAFBIPVNLN-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)N(C)CC#N 900454100 582573904 /nfs/dbraw/zinc/57/39/04/582573904.db2.gz YQNAKGWRPAVYEX-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)N(C)CC#N 900454101 582573943 /nfs/dbraw/zinc/57/39/43/582573943.db2.gz YQNAKGWRPAVYEX-JGVFFNPUSA-N 0 0 184.239 0.375 20 30 ACEDRN C=CCOCCn1cc(COC)nn1 900538275 582574151 /nfs/dbraw/zinc/57/41/51/582574151.db2.gz VLJNCIYVEMJRIT-UHFFFAOYSA-N 0 0 197.238 0.627 20 30 ACEDRN C=C(C)Cn1cc(COC(N)=O)nn1 900504006 582574583 /nfs/dbraw/zinc/57/45/83/582574583.db2.gz XAHYLHJLVYNQHM-UHFFFAOYSA-N 0 0 196.210 0.864 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)NC[C@H](C)C#N 900651075 582574886 /nfs/dbraw/zinc/57/48/86/582574886.db2.gz VAHPMUSXLNPDLV-HLTSFMKQSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)NC[C@@H](C)C#N 900651078 582574904 /nfs/dbraw/zinc/57/49/04/582574904.db2.gz VAHPMUSXLNPDLV-YIZRAAEISA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)NC[C@@H](C)C#N 900651071 582575092 /nfs/dbraw/zinc/57/50/92/582575092.db2.gz VAHPMUSXLNPDLV-CIUDSAMLSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)NC1(C#N)CC1 900724052 582575930 /nfs/dbraw/zinc/57/59/30/582575930.db2.gz XASMQNSKWXGYOL-HTQZYQBOSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)NC1(C#N)CC1 900724053 582575767 /nfs/dbraw/zinc/57/57/67/582575767.db2.gz XASMQNSKWXGYOL-JGVFFNPUSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](C)[C@@H](O)CC 900703157 582575785 /nfs/dbraw/zinc/57/57/85/582575785.db2.gz JQMYOUWNVVSBET-IUCAKERBSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CC(C)(C)NC(=O)Cc1c[nH]cn1 900702789 582575796 /nfs/dbraw/zinc/57/57/96/582575796.db2.gz GLMMSQAIMLIYRT-UHFFFAOYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CCCNC(=O)c1cnc(C)n1C 900707358 582575814 /nfs/dbraw/zinc/57/58/14/582575814.db2.gz CPJHZIBSYVRPRV-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](C)[C@H](O)CC 900703156 582575827 /nfs/dbraw/zinc/57/58/27/582575827.db2.gz JQMYOUWNVVSBET-DTWKUNHWSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCCNC(=O)[C@H](C)[C@H](O)CC 900707362 582575913 /nfs/dbraw/zinc/57/59/13/582575913.db2.gz CPVGAASJRLPVNS-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H]1C[C@@H]1C(N)=O 900740570 582576021 /nfs/dbraw/zinc/57/60/21/582576021.db2.gz AWGMNHAJHAMQCR-BIIVOSGPSA-N 0 0 196.250 0.189 20 30 ACEDRN C=C(Cl)CNC(=O)Cc1c[nH]cn1 900760293 582576245 /nfs/dbraw/zinc/57/62/45/582576245.db2.gz UJFRTTSBHMAORH-UHFFFAOYSA-N 0 0 199.641 0.821 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)NC1(C#N)CC1 900724055 582576291 /nfs/dbraw/zinc/57/62/91/582576291.db2.gz XASMQNSKWXGYOL-YUMQZZPRSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CCCNC(=O)[C@@H](C)[C@@H](O)CC 900707361 582576297 /nfs/dbraw/zinc/57/62/97/582576297.db2.gz CPVGAASJRLPVNS-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCCNC(=O)[C@H](C)[C@@H](O)CC 900707359 582576301 /nfs/dbraw/zinc/57/63/01/582576301.db2.gz CPVGAASJRLPVNS-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)NC1(C#N)CC1 900724054 582576309 /nfs/dbraw/zinc/57/63/09/582576309.db2.gz XASMQNSKWXGYOL-SFYZADRCSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](C)[C@H](O)CC 900703158 582576314 /nfs/dbraw/zinc/57/63/14/582576314.db2.gz JQMYOUWNVVSBET-RKDXNWHRSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C(N)=O 900740571 582576329 /nfs/dbraw/zinc/57/63/29/582576329.db2.gz AWGMNHAJHAMQCR-GJMOJQLCSA-N 0 0 196.250 0.189 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](C)[C@@H](O)CC 900703155 582576345 /nfs/dbraw/zinc/57/63/45/582576345.db2.gz JQMYOUWNVVSBET-BDAKNGLRSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CC(C)(C)NC(=O)CC1COC1 900703496 582576389 /nfs/dbraw/zinc/57/63/89/582576389.db2.gz MUEGBLONZAMBEW-UHFFFAOYSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCCNC(=O)Cc1c[nH]cn1 900707059 582576395 /nfs/dbraw/zinc/57/63/95/582576395.db2.gz BKAWSHFSWYCOEY-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C#CCCNC(=O)[C@@H](C)[C@H](O)CC 900707360 582576405 /nfs/dbraw/zinc/57/64/05/582576405.db2.gz CPVGAASJRLPVNS-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN Cc1cc(F)ncc1C=NNCCO 901246444 582580896 /nfs/dbraw/zinc/58/08/96/582580896.db2.gz ZGWZWQQMTJQPQU-UHFFFAOYSA-N 0 0 197.213 0.445 20 30 ACEDRN C#CCCCNC(=O)Cc1c[nH]cn1 900871520 582576998 /nfs/dbraw/zinc/57/69/98/582576998.db2.gz SFFVEQWRLPAPJU-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C=CCON=Cc1cn(CC)nn1 901248933 582580913 /nfs/dbraw/zinc/58/09/13/582580913.db2.gz OJFPCOIQWZUDAD-UHFFFAOYSA-N 0 0 180.211 0.835 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)[C@@H](O)CC 900868892 582577456 /nfs/dbraw/zinc/57/74/56/582577456.db2.gz BPMFEUQPZVCFIH-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)[C@H](O)CC 900868893 582577557 /nfs/dbraw/zinc/57/75/57/582577557.db2.gz BPMFEUQPZVCFIH-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)[C@H](O)CC 900868891 582577702 /nfs/dbraw/zinc/57/77/02/582577702.db2.gz BPMFEUQPZVCFIH-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)[C@@H](O)CC 900868894 582577888 /nfs/dbraw/zinc/57/78/88/582577888.db2.gz BPMFEUQPZVCFIH-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C=C[C@H](C)NC(=O)CC1COC1 901021412 582578840 /nfs/dbraw/zinc/57/88/40/582578840.db2.gz ZGQRIBWOXMUALV-ZETCQYMHSA-N 0 0 169.224 0.714 20 30 ACEDRN C#CCCCCNC(=O)CC1COC1 901034569 582578966 /nfs/dbraw/zinc/57/89/66/582578966.db2.gz LXCMBXJSLBZFEO-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC1COC1 901021411 582579203 /nfs/dbraw/zinc/57/92/03/582579203.db2.gz ZGQRIBWOXMUALV-SSDOTTSWSA-N 0 0 169.224 0.714 20 30 ACEDRN CCON=Cc1cn(CC)nn1 901165835 582580043 /nfs/dbraw/zinc/58/00/43/582580043.db2.gz NCOJNUFSWKZPPK-UHFFFAOYSA-N 0 0 168.200 0.668 20 30 ACEDRN CCCNN=Cc1cn(CC)nn1 901167838 582580473 /nfs/dbraw/zinc/58/04/73/582580473.db2.gz VOKDIWLALAKCPM-UHFFFAOYSA-N 0 0 181.243 0.632 20 30 ACEDRN CC#CCCNC(=O)[C@@H](C)[C@@H](O)CC 901357777 582584346 /nfs/dbraw/zinc/58/43/46/582584346.db2.gz PTFFWITYLJUEPZ-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C[C@H]1CC(NC(=O)CC2COC2)=NO1 901250483 582581059 /nfs/dbraw/zinc/58/10/59/582581059.db2.gz UGSFMOQIZVIFQJ-LURJTMIESA-N 0 0 198.222 0.261 20 30 ACEDRN Cc1cc(C=NNCCO)cnc1F 901245442 582581138 /nfs/dbraw/zinc/58/11/38/582581138.db2.gz HJIDIXZZSAXWTJ-UHFFFAOYSA-N 0 0 197.213 0.445 20 30 ACEDRN CCc1onc(C)c1C=NNCCO 901245613 582581267 /nfs/dbraw/zinc/58/12/67/582581267.db2.gz LNTJNEMSZSIXFC-UHFFFAOYSA-N 0 0 197.238 0.461 20 30 ACEDRN Cc1nc(C=NNCCO)sc1C 901245879 582581355 /nfs/dbraw/zinc/58/13/55/582581355.db2.gz QEHQEIKMZIOJCV-UHFFFAOYSA-N 0 0 199.279 0.676 20 30 ACEDRN C[C@@H]1CC(NC(=O)CC2COC2)=NO1 901250484 582582084 /nfs/dbraw/zinc/58/20/84/582582084.db2.gz UGSFMOQIZVIFQJ-ZCFIWIBFSA-N 0 0 198.222 0.261 20 30 ACEDRN C=C(C)CN(C)C(=O)Cc1cnc[nH]1 901349178 582584204 /nfs/dbraw/zinc/58/42/04/582584204.db2.gz GICDJZWQOAHIML-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN CC#CCCNC(=O)[C@H](C)[C@H](O)CC 901357776 582584234 /nfs/dbraw/zinc/58/42/34/582584234.db2.gz PTFFWITYLJUEPZ-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN O[C@@H]1CCC[C@H]1NN=Cc1ncc[nH]1 901334453 582584237 /nfs/dbraw/zinc/58/42/37/582584237.db2.gz WZXQZAFYFPZTOU-HTQZYQBOSA-N 0 0 194.238 0.247 20 30 ACEDRN CC#CCCNC(=O)Cc1c[nH]cn1 901357238 582584244 /nfs/dbraw/zinc/58/42/44/582584244.db2.gz INNOWTMDEQRTIE-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CC#CCCNC(=O)[C@@H](C)[C@H](O)CC 901357778 582584504 /nfs/dbraw/zinc/58/45/04/582584504.db2.gz PTFFWITYLJUEPZ-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN O[C@@H]1CCC[C@H]1NN=Cc1cc[nH]n1 901333971 582584549 /nfs/dbraw/zinc/58/45/49/582584549.db2.gz PIQXVELQIDNNLE-RKDXNWHRSA-N 0 0 194.238 0.247 20 30 ACEDRN CC#CCCNC(=O)[C@H](C)[C@@H](O)CC 901357779 582584566 /nfs/dbraw/zinc/58/45/66/582584566.db2.gz PTFFWITYLJUEPZ-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H]1C[C@@H]1C(N)=O 901349224 582584592 /nfs/dbraw/zinc/58/45/92/582584592.db2.gz HGSRBVGCMGPDJP-JGVFFNPUSA-N 0 0 196.250 0.142 20 30 ACEDRN O[C@@H]1CCCC[C@H]1NN=C1CCOC1 901338847 582584672 /nfs/dbraw/zinc/58/46/72/582584672.db2.gz DTZDELBDOSEVBL-NXEZZACHSA-N 0 0 198.266 0.656 20 30 ACEDRN CC#CCCNC(=O)CC1COC1 901358074 582584748 /nfs/dbraw/zinc/58/47/48/582584748.db2.gz SIOGDOHFWIUATR-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN O=C(NO)c1ncoc1-c1ccon1 901368027 582585199 /nfs/dbraw/zinc/58/51/99/582585199.db2.gz PPIWWENWJWMISP-UHFFFAOYSA-N 0 0 195.134 0.449 20 30 ACEDRN O=C(Cc1cnn2ccccc12)NO 901367396 582585270 /nfs/dbraw/zinc/58/52/70/582585270.db2.gz CXMZLGLRAPODHN-UHFFFAOYSA-N 0 0 191.190 0.382 20 30 ACEDRN O=C(NO)c1ncnc2ccsc12 901368075 582585282 /nfs/dbraw/zinc/58/52/82/582585282.db2.gz REORDELJQODGGR-UHFFFAOYSA-N 0 0 195.203 0.810 20 30 ACEDRN Cc1cnc2c(C(=O)NO)cnn2c1 901367827 582585397 /nfs/dbraw/zinc/58/53/97/582585397.db2.gz LUGVLYWZELSXJF-UHFFFAOYSA-N 0 0 192.178 0.157 20 30 ACEDRN O=C(NO)c1cnn(C(F)F)c1 901368083 582585459 /nfs/dbraw/zinc/58/54/59/582585459.db2.gz RSAHXXCVBUQDED-UHFFFAOYSA-N 0 0 177.110 0.397 20 30 ACEDRN CC#CCn1cc(S(C)(=O)=O)cn1 901607615 582588360 /nfs/dbraw/zinc/58/83/60/582588360.db2.gz PZHHOQGVEWAYAG-UHFFFAOYSA-N 0 0 198.247 0.310 20 30 ACEDRN N#CC[C@@H](O)CSC1COC1 901633089 582588730 /nfs/dbraw/zinc/58/87/30/582588730.db2.gz BZAYXDXTNDTRGI-ZCFIWIBFSA-N 0 0 173.237 0.393 20 30 ACEDRN C#CCOCCSC1COC1 901632712 582588752 /nfs/dbraw/zinc/58/87/52/582588752.db2.gz KZDYRJFSKCJVOX-UHFFFAOYSA-N 0 0 172.249 0.768 20 30 ACEDRN COCC#CCSC1COC1 901636041 582589614 /nfs/dbraw/zinc/58/96/14/582589614.db2.gz ZKTQFXHIMXPKNC-UHFFFAOYSA-N 0 0 172.249 0.768 20 30 ACEDRN C=CCNC(=O)CSC1COC1 901643784 582590070 /nfs/dbraw/zinc/59/00/70/582590070.db2.gz VGQLXOUSEGIUHU-UHFFFAOYSA-N 0 0 187.264 0.421 20 30 ACEDRN C#CCNC(=O)[C@@H](C)SC1COC1 901644280 582590081 /nfs/dbraw/zinc/59/00/81/582590081.db2.gz HYIJFICCGRIIKU-SSDOTTSWSA-N 0 0 199.275 0.256 20 30 ACEDRN N#CCCOCCOc1cncnc1 901704442 582590262 /nfs/dbraw/zinc/59/02/62/582590262.db2.gz UCAXMPARTYMNFR-UHFFFAOYSA-N 0 0 193.206 0.786 20 30 ACEDRN C#CCCOc1cncnc1 901703347 582590496 /nfs/dbraw/zinc/59/04/96/582590496.db2.gz KDQNMNOEDNLVAI-UHFFFAOYSA-N 0 0 148.165 0.879 20 30 ACEDRN C#CCNC(=O)[C@H](C)SC1COC1 901644281 582590513 /nfs/dbraw/zinc/59/05/13/582590513.db2.gz HYIJFICCGRIIKU-ZETCQYMHSA-N 0 0 199.275 0.256 20 30 ACEDRN C#CCOCCOc1cncnc1 901704801 582590518 /nfs/dbraw/zinc/59/05/18/582590518.db2.gz WKHSFHSOAWRYKV-UHFFFAOYSA-N 0 0 178.191 0.505 20 30 ACEDRN C=CCC[C@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 901692824 582590867 /nfs/dbraw/zinc/59/08/67/582590867.db2.gz PLLODDYPZVKMIE-BDAKNGLRSA-N 0 0 199.250 0.784 20 30 ACEDRN C[C@H](C#N)OCCOc1cncnc1 901704846 582591036 /nfs/dbraw/zinc/59/10/36/582591036.db2.gz XCEOFPZHDNPQTC-MRVPVSSYSA-N 0 0 193.206 0.784 20 30 ACEDRN C=CCC[C@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 901692826 582591111 /nfs/dbraw/zinc/59/11/11/582591111.db2.gz PLLODDYPZVKMIE-IUCAKERBSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCC[C@@H]([NH2+][C@@H]1CCOC1)C(=O)[O-] 901692827 582591161 /nfs/dbraw/zinc/59/11/61/582591161.db2.gz PLLODDYPZVKMIE-RKDXNWHRSA-N 0 0 199.250 0.784 20 30 ACEDRN C[C@@H](C#N)OCCOc1cncnc1 901704848 582591180 /nfs/dbraw/zinc/59/11/80/582591180.db2.gz XCEOFPZHDNPQTC-QMMMGPOBSA-N 0 0 193.206 0.784 20 30 ACEDRN C=CCC[C@@H]([NH2+][C@H]1CCOC1)C(=O)[O-] 901692825 582591310 /nfs/dbraw/zinc/59/13/10/582591310.db2.gz PLLODDYPZVKMIE-DTWKUNHWSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCOC[C@@H]([NH2+]CC1CC1)C(=O)[O-] 901809670 582591914 /nfs/dbraw/zinc/59/19/14/582591914.db2.gz FRRZPPMEQPFVBL-SECBINFHSA-N 0 0 199.250 0.642 20 30 ACEDRN C=CCOC[C@H]([NH2+]CC1CC1)C(=O)[O-] 901809671 582592038 /nfs/dbraw/zinc/59/20/38/582592038.db2.gz FRRZPPMEQPFVBL-VIFPVBQESA-N 0 0 199.250 0.642 20 30 ACEDRN C[C@H](C#N)CN(C)CN1CCOC1=O 902076221 582593343 /nfs/dbraw/zinc/59/33/43/582593343.db2.gz PGWODGSTPUVYJZ-MRVPVSSYSA-N 0 0 197.238 0.488 20 30 ACEDRN N#CCN(CN1CCOC1=O)C1CC1 902076206 582593574 /nfs/dbraw/zinc/59/35/74/582593574.db2.gz JGGOBPSNZRRKER-UHFFFAOYSA-N 0 0 195.222 0.384 20 30 ACEDRN C[C@@H](C#N)CN(C)CN1CCOC1=O 902076231 582593641 /nfs/dbraw/zinc/59/36/41/582593641.db2.gz PGWODGSTPUVYJZ-QMMMGPOBSA-N 0 0 197.238 0.488 20 30 ACEDRN CCN(CCC#N)CN1CCOC1=O 902068320 582593679 /nfs/dbraw/zinc/59/36/79/582593679.db2.gz RNDUWABIRKMTOO-UHFFFAOYSA-N 0 0 197.238 0.632 20 30 ACEDRN C=C(C)CN1C(=O)NC[C@H](C)C1=O 902158221 582593941 /nfs/dbraw/zinc/59/39/41/582593941.db2.gz GQPXJOAYOAKAJV-ZETCQYMHSA-N 0 0 182.223 0.750 20 30 ACEDRN C#CCCCN1C(=O)NC[C@H](C)C1=O 902154170 582593944 /nfs/dbraw/zinc/59/39/44/582593944.db2.gz GJVYHWHEWYGERO-QMMMGPOBSA-N 0 0 194.234 0.588 20 30 ACEDRN CC#CCN1C(=O)NC[C@@H](C)C1=O 902160351 582594010 /nfs/dbraw/zinc/59/40/10/582594010.db2.gz NRMANAWBIQBNRB-SSDOTTSWSA-N 0 0 180.207 0.198 20 30 ACEDRN C=C(C)CN(C)CN1C[C@@H]2C[C@@H]2C1=O 902212459 582594022 /nfs/dbraw/zinc/59/40/22/582594022.db2.gz FRLFWGHZQCFVGA-UWVGGRQHSA-N 0 0 194.278 0.930 20 30 ACEDRN C=C(C)CN1C(=O)NC[C@@H](C)C1=O 902158220 582594035 /nfs/dbraw/zinc/59/40/35/582594035.db2.gz GQPXJOAYOAKAJV-SSDOTTSWSA-N 0 0 182.223 0.750 20 30 ACEDRN C=CCN1C(=O)NC[C@@H](C)C1=O 902161912 582594191 /nfs/dbraw/zinc/59/41/91/582594191.db2.gz XOGNDESMADQDPT-ZCFIWIBFSA-N 0 0 168.196 0.360 20 30 ACEDRN C=CCCN1C(=O)NC[C@@H](C)C1=O 902155991 582594305 /nfs/dbraw/zinc/59/43/05/582594305.db2.gz LKEIUHHLKVQZKJ-SSDOTTSWSA-N 0 0 182.223 0.750 20 30 ACEDRN CC#CCN1C(=O)NC[C@H](C)C1=O 902160352 582594345 /nfs/dbraw/zinc/59/43/45/582594345.db2.gz NRMANAWBIQBNRB-ZETCQYMHSA-N 0 0 180.207 0.198 20 30 ACEDRN C#CCCCN1C(=O)NC[C@@H](C)C1=O 902154169 582594390 /nfs/dbraw/zinc/59/43/90/582594390.db2.gz GJVYHWHEWYGERO-MRVPVSSYSA-N 0 0 194.234 0.588 20 30 ACEDRN C=CCN1C(=O)NC[C@H](C)C1=O 902161911 582594414 /nfs/dbraw/zinc/59/44/14/582594414.db2.gz XOGNDESMADQDPT-LURJTMIESA-N 0 0 168.196 0.360 20 30 ACEDRN C=CCCN1C(=O)NC[C@H](C)C1=O 902155993 582594663 /nfs/dbraw/zinc/59/46/63/582594663.db2.gz LKEIUHHLKVQZKJ-ZETCQYMHSA-N 0 0 182.223 0.750 20 30 ACEDRN N#Cc1ccn(C[C@H]2CNC(=O)C2)c1 902309770 582595981 /nfs/dbraw/zinc/59/59/81/582595981.db2.gz XHGKICGGZLSKSI-SECBINFHSA-N 0 0 189.218 0.496 20 30 ACEDRN N#Cc1ccn(C[C@@H]2CNC(=O)C2)c1 902309771 582596492 /nfs/dbraw/zinc/59/64/92/582596492.db2.gz XHGKICGGZLSKSI-VIFPVBQESA-N 0 0 189.218 0.496 20 30 ACEDRN C#CCN(CN1CCOC1=O)C(C)C 902384563 582600411 /nfs/dbraw/zinc/60/04/11/582600411.db2.gz MZRBTLVVSRFIHD-UHFFFAOYSA-N 0 0 196.250 0.740 20 30 ACEDRN COCC#CCn1cc(CO)c(C)n1 902497456 582607232 /nfs/dbraw/zinc/60/72/32/582607232.db2.gz PEALPWFGGKUBFX-UHFFFAOYSA-N 0 0 194.234 0.334 20 30 ACEDRN C=CCn1cc(CO)c(C)n1 902497612 582607658 /nfs/dbraw/zinc/60/76/58/582607658.db2.gz QEXBIGTWNOFZSQ-UHFFFAOYSA-N 0 0 152.197 0.870 20 30 ACEDRN C#CCOCCn1cc(CO)c(C)n1 902495649 582607809 /nfs/dbraw/zinc/60/78/09/582607809.db2.gz CAYVEPGBFUUDJS-UHFFFAOYSA-N 0 0 194.234 0.334 20 30 ACEDRN C=CCOCCn1cc(CO)c(C)n1 902501937 582608299 /nfs/dbraw/zinc/60/82/99/582608299.db2.gz ZMFIAKRLWRNELO-UHFFFAOYSA-N 0 0 196.250 0.886 20 30 ACEDRN CC#CCn1c(C)cc(C)nc1=O 902510420 582608384 /nfs/dbraw/zinc/60/83/84/582608384.db2.gz UMRSTOSSGZENFJ-UHFFFAOYSA-N 0 0 176.219 0.883 20 30 ACEDRN CC#CCn1cc(CO)c(C)n1 902498791 582608419 /nfs/dbraw/zinc/60/84/19/582608419.db2.gz KRFBHZKGUJAMAS-UHFFFAOYSA-N 0 0 164.208 0.707 20 30 ACEDRN CC#CCN1C(=O)NCC(C)(C)C1=O 902517639 582609112 /nfs/dbraw/zinc/60/91/12/582609112.db2.gz VWLHOXHKKHALTR-UHFFFAOYSA-N 0 0 194.234 0.588 20 30 ACEDRN O=C1C[C@@H](CON=CC2CC2)CN1 902531953 582609310 /nfs/dbraw/zinc/60/93/10/582609310.db2.gz KNPCXGDYYNVGOH-MRVPVSSYSA-N 0 0 182.223 0.535 20 30 ACEDRN O=C1C[C@H](CON=CC2CC2)CN1 902531955 582609361 /nfs/dbraw/zinc/60/93/61/582609361.db2.gz KNPCXGDYYNVGOH-QMMMGPOBSA-N 0 0 182.223 0.535 20 30 ACEDRN O=C1NCC[C@H]1CCON=CC1CC1 902530790 582609446 /nfs/dbraw/zinc/60/94/46/582609446.db2.gz CMRBETGGFRHJNP-VIFPVBQESA-N 0 0 196.250 0.925 20 30 ACEDRN O=C1NCC[C@@H]1CCON=CC1CC1 902530789 582609453 /nfs/dbraw/zinc/60/94/53/582609453.db2.gz CMRBETGGFRHJNP-SECBINFHSA-N 0 0 196.250 0.925 20 30 ACEDRN C=CCN1C(=O)NCC(C)(C)C1=O 902517322 582609505 /nfs/dbraw/zinc/60/95/05/582609505.db2.gz RRSUPDACRKUJFY-UHFFFAOYSA-N 0 0 182.223 0.750 20 30 ACEDRN C#CCCN1C(=O)NCC(C)(C)C1=O 902517256 582609554 /nfs/dbraw/zinc/60/95/54/582609554.db2.gz PPXUDPMEKKXADY-UHFFFAOYSA-N 0 0 194.234 0.588 20 30 ACEDRN C=CCOCCONC(=O)N(C)C 902602135 582610594 /nfs/dbraw/zinc/61/05/94/582610594.db2.gz JWCQFPSBWVLZOD-UHFFFAOYSA-N 0 0 188.227 0.392 20 30 ACEDRN C#CCCON=C(N)CN(C)C 902614126 582610646 /nfs/dbraw/zinc/61/06/46/582610646.db2.gz XOAHHIWXBGPFTH-UHFFFAOYSA-N 0 0 169.228 0.070 20 30 ACEDRN CN(C)C(=O)NOCC1(CC#N)CC1 902602350 582610651 /nfs/dbraw/zinc/61/06/51/582610651.db2.gz MYERDVCQHUDJHK-UHFFFAOYSA-N 0 0 197.238 0.883 20 30 ACEDRN C#CCCCON=C(N)CN(C)C 902613536 582610656 /nfs/dbraw/zinc/61/06/56/582610656.db2.gz RCNXXDWNCNFMSW-UHFFFAOYSA-N 0 0 183.255 0.460 20 30 ACEDRN CC#CCCONC(=O)N(C)C 902603622 582610667 /nfs/dbraw/zinc/61/06/67/582610667.db2.gz IJMLJCICGGEPSB-UHFFFAOYSA-N 0 0 170.212 0.603 20 30 ACEDRN C=CCNC(=O)c1nc(CC)no1 902610932 582610705 /nfs/dbraw/zinc/61/07/05/582610705.db2.gz GUAYSEIHYYPLLC-UHFFFAOYSA-N 0 0 181.195 0.548 20 30 ACEDRN C=C(Cl)CONC(=O)N(C)C 902602140 582610837 /nfs/dbraw/zinc/61/08/37/582610837.db2.gz JZPGKQOHZCLQEY-UHFFFAOYSA-N 0 0 178.619 0.942 20 30 ACEDRN C#CCCCONC(=O)N(C)C 902603048 582610880 /nfs/dbraw/zinc/61/08/80/582610880.db2.gz UTMFYMDZIIYMRJ-UHFFFAOYSA-N 0 0 170.212 0.603 20 30 ACEDRN C=CCON=C(N)CN(C)C 902612998 582610898 /nfs/dbraw/zinc/61/08/98/582610898.db2.gz NPNOVVVAXBAZLN-UHFFFAOYSA-N 0 0 157.217 0.232 20 30 ACEDRN CN(C)C(=O)NOCC1(C#N)CCC1 902603570 582611003 /nfs/dbraw/zinc/61/10/03/582611003.db2.gz ZEXHYOROBUURCT-UHFFFAOYSA-N 0 0 197.238 0.883 20 30 ACEDRN C=CCCON=C(N)CN(C)C 902613921 582611026 /nfs/dbraw/zinc/61/10/26/582611026.db2.gz UUCNWHRNQIAOGO-UHFFFAOYSA-N 0 0 171.244 0.623 20 30 ACEDRN CC#CCn1nnc(C(F)(F)F)n1 902647706 582611379 /nfs/dbraw/zinc/61/13/79/582611379.db2.gz UFKNOWRAUKEPTE-UHFFFAOYSA-N 0 0 190.128 0.715 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1nc(CC)no1 902651478 582611383 /nfs/dbraw/zinc/61/13/83/582611383.db2.gz XZSQTELBKYSCFD-ZCFIWIBFSA-N 0 0 195.222 0.936 20 30 ACEDRN C=CCONC(=O)c1nc(CC)no1 902687939 582611393 /nfs/dbraw/zinc/61/13/93/582611393.db2.gz FYCZYMUNANNWFA-UHFFFAOYSA-N 0 0 197.194 0.479 20 30 ACEDRN C#CCn1nnc(C(F)(F)F)n1 902647391 582611395 /nfs/dbraw/zinc/61/13/95/582611395.db2.gz ONZRSDZXKCWSIR-UHFFFAOYSA-N 0 0 176.101 0.325 20 30 ACEDRN C=CCCNC(=O)c1nc(CC)no1 902696495 582611403 /nfs/dbraw/zinc/61/14/03/582611403.db2.gz BCUSSYQUTTVWRB-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C=C[C@H](C)NC(=O)c1nc(CC)no1 902651477 582611405 /nfs/dbraw/zinc/61/14/05/582611405.db2.gz XZSQTELBKYSCFD-LURJTMIESA-N 0 0 195.222 0.936 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nc(CC)no1 902667743 582611421 /nfs/dbraw/zinc/61/14/21/582611421.db2.gz SNANJORSBSVGBT-LURJTMIESA-N 0 0 193.206 0.384 20 30 ACEDRN C#CCCNC(=O)c1nc(CC)no1 902635071 582611530 /nfs/dbraw/zinc/61/15/30/582611530.db2.gz AFCQUPQVSXQQGP-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C#CCCn1nnc(C(F)(F)F)n1 902647240 582611541 /nfs/dbraw/zinc/61/15/41/582611541.db2.gz JUCOWAVJCICQER-UHFFFAOYSA-N 0 0 190.128 0.715 20 30 ACEDRN C=C(C)CNC(=O)c1nc(CC)no1 902667475 582611614 /nfs/dbraw/zinc/61/16/14/582611614.db2.gz KCLABOYVDKKZFM-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nc(CC)no1 902667744 582611731 /nfs/dbraw/zinc/61/17/31/582611731.db2.gz SNANJORSBSVGBT-ZCFIWIBFSA-N 0 0 193.206 0.384 20 30 ACEDRN C=CCN(C)C(=O)c1nc(CC)no1 902667567 582611775 /nfs/dbraw/zinc/61/17/75/582611775.db2.gz MUZHNOAUZGTYAA-UHFFFAOYSA-N 0 0 195.222 0.890 20 30 ACEDRN CCc1noc(C(=O)NCCC#N)n1 902670525 582611824 /nfs/dbraw/zinc/61/18/24/582611824.db2.gz HJLSOEAXIOYWEO-UHFFFAOYSA-N 0 0 194.194 0.275 20 30 ACEDRN CC#CCNC(=O)c1nc(CC)no1 902659219 582611923 /nfs/dbraw/zinc/61/19/23/582611923.db2.gz MMVROZVHPDGUSS-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C=CCn1nnc(C(F)(F)F)n1 902647324 582611974 /nfs/dbraw/zinc/61/19/74/582611974.db2.gz NFVABSFPGOZUEO-UHFFFAOYSA-N 0 0 178.117 0.878 20 30 ACEDRN COCC#CCON=C(C)C(C)=O 902760933 582612978 /nfs/dbraw/zinc/61/29/78/582612978.db2.gz OVKVZJZWGVYWHL-UHFFFAOYSA-N 0 0 183.207 0.618 20 30 ACEDRN CC(=O)C(C)=NOCc1nc(C)no1 902760780 582612980 /nfs/dbraw/zinc/61/29/80/582612980.db2.gz NKZGFINJQDYTJD-UHFFFAOYSA-N 0 0 197.194 0.860 20 30 ACEDRN CC(=O)C(C)=NOCC(=O)NC1CC1 902760244 582613014 /nfs/dbraw/zinc/61/30/14/582613014.db2.gz MPQRDKRGTOFSLU-UHFFFAOYSA-N 0 0 198.222 0.247 20 30 ACEDRN CC(=O)C(C)=NOCc1cncn1C 902761249 582613019 /nfs/dbraw/zinc/61/30/19/582613019.db2.gz YZTKGVZKLWBXSA-UHFFFAOYSA-N 0 0 195.222 0.902 20 30 ACEDRN C#CCOCCON=C(C)C(C)=O 902758457 582613062 /nfs/dbraw/zinc/61/30/62/582613062.db2.gz PQPMEPMRUTXYDN-UHFFFAOYSA-N 0 0 183.207 0.618 20 30 ACEDRN CCNC(=O)CON=C(C)C(C)=O 902760567 582613063 /nfs/dbraw/zinc/61/30/63/582613063.db2.gz SYDGCLGVYLQFOJ-UHFFFAOYSA-N 0 0 186.211 0.104 20 30 ACEDRN CC(=O)C(C)=NOCC[C@@H](C)O 902758456 582613182 /nfs/dbraw/zinc/61/31/82/582613182.db2.gz PNOQKEPBFJJPOI-ZCFIWIBFSA-N 0 0 173.212 0.739 20 30 ACEDRN CC(=O)C(C)=NOCCO[C@@H](C)C#N 902761025 582613208 /nfs/dbraw/zinc/61/32/08/582613208.db2.gz SLNQIJYUKVYJPQ-ZETCQYMHSA-N 0 0 198.222 0.897 20 30 ACEDRN CC(=O)C(C)=NOCCO[C@H](C)C#N 902761024 582613281 /nfs/dbraw/zinc/61/32/81/582613281.db2.gz SLNQIJYUKVYJPQ-SSDOTTSWSA-N 0 0 198.222 0.897 20 30 ACEDRN CC(=O)C(C)=NOCC[C@H](C)O 902758455 582613284 /nfs/dbraw/zinc/61/32/84/582613284.db2.gz PNOQKEPBFJJPOI-LURJTMIESA-N 0 0 173.212 0.739 20 30 ACEDRN CC(=O)C(C)=NOCc1cnn(C)n1 902758424 582613365 /nfs/dbraw/zinc/61/33/65/582613365.db2.gz OBSNELVKGFKHSE-UHFFFAOYSA-N 0 0 196.210 0.297 20 30 ACEDRN CC(=O)C(C)=NOCCCO 902760891 582613375 /nfs/dbraw/zinc/61/33/75/582613375.db2.gz NZJIBIGFXOYTET-UHFFFAOYSA-N 0 0 159.185 0.350 20 30 ACEDRN CC(=O)C(C)=NOCc1ncnn1C 902760271 582613411 /nfs/dbraw/zinc/61/34/11/582613411.db2.gz MZBRCHYOMOCVDP-UHFFFAOYSA-N 0 0 196.210 0.297 20 30 ACEDRN CC(=O)C(C)=NOCc1ncccn1 902758642 582613414 /nfs/dbraw/zinc/61/34/14/582613414.db2.gz UGRCYKHFCDHSGL-UHFFFAOYSA-N 0 0 193.206 0.958 20 30 ACEDRN CC(=O)C(C)=NOCC(=O)N(C)C 902758686 582613466 /nfs/dbraw/zinc/61/34/66/582613466.db2.gz VUJBWRKDZBPPHJ-UHFFFAOYSA-N 0 0 186.211 0.056 20 30 ACEDRN CC#CCCONC(=O)NCC 902772612 582613615 /nfs/dbraw/zinc/61/36/15/582613615.db2.gz OWBWIOSWSANCFC-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN C=CCCONC(=O)NCC 902773013 582613644 /nfs/dbraw/zinc/61/36/44/582613644.db2.gz YAPOJPVYAFDIIR-UHFFFAOYSA-N 0 0 158.201 0.813 20 30 ACEDRN C#CCCCONC(=O)NCC 902771978 582613875 /nfs/dbraw/zinc/61/38/75/582613875.db2.gz FBZZVYDMCOITBK-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN CCNC(=O)NOCC1(C#N)CCC1 902772996 582613971 /nfs/dbraw/zinc/61/39/71/582613971.db2.gz XHQHCZPADAWHCQ-UHFFFAOYSA-N 0 0 197.238 0.931 20 30 ACEDRN C=CCOCCONC(=O)NCC 902772179 582614101 /nfs/dbraw/zinc/61/41/01/582614101.db2.gz ISIRKYIWMUTOAD-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN CC#CCONC(=O)NCC 902772983 582614151 /nfs/dbraw/zinc/61/41/51/582614151.db2.gz WTVYENGKPPOTMV-UHFFFAOYSA-N 0 0 156.185 0.260 20 30 ACEDRN CCNC(=O)NOCC1(CC#N)CC1 902772938 582614153 /nfs/dbraw/zinc/61/41/53/582614153.db2.gz UUGNWQNUOLZRMA-UHFFFAOYSA-N 0 0 197.238 0.931 20 30 ACEDRN C=C(Cl)CONC(=O)NCC 902772710 582614154 /nfs/dbraw/zinc/61/41/54/582614154.db2.gz SQNLUCWJFWWSPN-UHFFFAOYSA-N 0 0 178.619 0.990 20 30 ACEDRN C=C1CCN(C(=O)CCO)CC1 902852377 582614616 /nfs/dbraw/zinc/61/46/16/582614616.db2.gz RSVIKQJUCFRTEZ-UHFFFAOYSA-N 0 0 169.224 0.547 20 30 ACEDRN C=CCSCCNC(=O)CCO 902828987 582614628 /nfs/dbraw/zinc/61/46/28/582614628.db2.gz FYLVOZCTXXINKC-UHFFFAOYSA-N 0 0 189.280 0.404 20 30 ACEDRN C=CC1CCN(C(=O)CCO)CC1 902857539 582615382 /nfs/dbraw/zinc/61/53/82/582615382.db2.gz NEBXZKLAISCPCE-UHFFFAOYSA-N 0 0 183.251 0.793 20 30 ACEDRN C=CC[C@H](C)NC(=O)CCO 902864749 582615559 /nfs/dbraw/zinc/61/55/59/582615559.db2.gz YTEDCUZFMIELFQ-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CCO 902864748 582615663 /nfs/dbraw/zinc/61/56/63/582615663.db2.gz YTEDCUZFMIELFQ-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(Cl)CNC(=O)CCO 902867729 582615687 /nfs/dbraw/zinc/61/56/87/582615687.db2.gz LARZICUGAVJQTM-UHFFFAOYSA-N 0 0 163.604 0.238 20 30 ACEDRN C=C(C)CN(C)C(=O)CCO 902919257 582615862 /nfs/dbraw/zinc/61/58/62/582615862.db2.gz ZJTPBCPTEXGUFW-UHFFFAOYSA-N 0 0 157.213 0.403 20 30 ACEDRN C[C@]1(C#N)CCCN(C(=O)CCO)C1 902920627 582616036 /nfs/dbraw/zinc/61/60/36/582616036.db2.gz NACLOTLCJIEOSF-SNVBAGLBSA-N 0 0 196.250 0.521 20 30 ACEDRN C#CCCCCNC(=O)CCO 902899598 582616211 /nfs/dbraw/zinc/61/62/11/582616211.db2.gz CRYCLJFVEKZQNP-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN CC(C)(C#N)CNC(=O)CCO 902921074 582616241 /nfs/dbraw/zinc/61/62/41/582616241.db2.gz QZUCTOPRPMGQEN-UHFFFAOYSA-N 0 0 170.212 0.035 20 30 ACEDRN C[C@@]1(C#N)CCCN(C(=O)CCO)C1 902920626 582616309 /nfs/dbraw/zinc/61/63/09/582616309.db2.gz NACLOTLCJIEOSF-JTQLQIEISA-N 0 0 196.250 0.521 20 30 ACEDRN C=C(C)COCCNC(=O)CCO 902902995 582616590 /nfs/dbraw/zinc/61/65/90/582616590.db2.gz ZTASRRBYVMFZSM-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCO 902901048 582616631 /nfs/dbraw/zinc/61/66/31/582616631.db2.gz XJMYUODYWZBMQZ-ZCFIWIBFSA-N 0 0 143.186 0.060 20 30 ACEDRN C=C(CC)CNC(=O)CCO 902944110 582616634 /nfs/dbraw/zinc/61/66/34/582616634.db2.gz ZIRRTKJHRUGXME-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C=C(C)CCNC(=O)CCO 902943081 582616686 /nfs/dbraw/zinc/61/66/86/582616686.db2.gz MIIIEYBTTQJVLX-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C=CC(C)(C)CNC(=O)CCO 902944263 582616770 /nfs/dbraw/zinc/61/67/70/582616770.db2.gz ZVXHRQHHOFFHHF-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=C[C@H](C)NC(=O)CCO 902901047 582616809 /nfs/dbraw/zinc/61/68/09/582616809.db2.gz XJMYUODYWZBMQZ-LURJTMIESA-N 0 0 143.186 0.060 20 30 ACEDRN CC(C)(CC#N)CNC(=O)CCO 902945766 582616990 /nfs/dbraw/zinc/61/69/90/582616990.db2.gz IOAFOOJIZMJIIG-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)CCO 902930722 582617232 /nfs/dbraw/zinc/61/72/32/582617232.db2.gz GSONPIZOJPKOKW-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C#C[C@@H](NC(=O)CCO)C(C)C 902931670 582617397 /nfs/dbraw/zinc/61/73/97/582617397.db2.gz VWMYRAXCPBQQHN-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN N#CCC1(CNC(=O)CCO)CC1 902931054 582617400 /nfs/dbraw/zinc/61/74/00/582617400.db2.gz KRPJYIKBNGFSFZ-UHFFFAOYSA-N 0 0 182.223 0.179 20 30 ACEDRN C=CCCCCNC(=O)CCO 902923979 582617439 /nfs/dbraw/zinc/61/74/39/582617439.db2.gz WPUBSOKTRWAUDE-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN C=CCN(CCOC)C(=O)CCO 902926543 582617495 /nfs/dbraw/zinc/61/74/95/582617495.db2.gz CUOYQANOOWQXFB-UHFFFAOYSA-N 0 0 187.239 0.030 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CCO 902927383 582617530 /nfs/dbraw/zinc/61/75/30/582617530.db2.gz MHPIMHXKYRNWEG-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CCO 902927384 582617548 /nfs/dbraw/zinc/61/75/48/582617548.db2.gz MHPIMHXKYRNWEG-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C=C(C)CNC(=O)CCO 902923621 582617582 /nfs/dbraw/zinc/61/75/82/582617582.db2.gz NAKUFZLXHUYUAV-UHFFFAOYSA-N 0 0 143.186 0.061 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CCO 902923828 582617596 /nfs/dbraw/zinc/61/75/96/582617596.db2.gz QEYMTWSZFGLFCY-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN C=CC[C@H](CC)NC(=O)CCO 902930723 582617602 /nfs/dbraw/zinc/61/76/02/582617602.db2.gz GSONPIZOJPKOKW-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CCO 902923827 582617621 /nfs/dbraw/zinc/61/76/21/582617621.db2.gz QEYMTWSZFGLFCY-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN C#C[C@H](NC(=O)CCO)C(C)C 902931681 582617629 /nfs/dbraw/zinc/61/76/29/582617629.db2.gz VWMYRAXCPBQQHN-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN C=CCCCNC(=O)CCO 902929903 582617633 /nfs/dbraw/zinc/61/76/33/582617633.db2.gz HUMUYVCJEVIMHR-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C=CCN(C)C(=O)CCO 902923610 582617635 /nfs/dbraw/zinc/61/76/35/582617635.db2.gz MJYLRNWGYOQYSG-UHFFFAOYSA-N 0 0 143.186 0.013 20 30 ACEDRN CC(C)(CCC#N)CNC(=O)CCO 902936580 582618257 /nfs/dbraw/zinc/61/82/57/582618257.db2.gz ZWWZCUPCHOAQBS-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN N#CC1(CNC(=O)CCO)CCC1 902947179 582618393 /nfs/dbraw/zinc/61/83/93/582618393.db2.gz GDLHXKKOBQWIOC-UHFFFAOYSA-N 0 0 182.223 0.179 20 30 ACEDRN C=CCCNC(=O)CCO 902953056 582618402 /nfs/dbraw/zinc/61/84/02/582618402.db2.gz NKFYAWQTQYYSLR-UHFFFAOYSA-N 0 0 143.186 0.061 20 30 ACEDRN N#C[C@H]1CCCN(C(=O)CCO)C1 902968433 582618490 /nfs/dbraw/zinc/61/84/90/582618490.db2.gz IDJACHWDRJTFER-MRVPVSSYSA-N 0 0 182.223 0.131 20 30 ACEDRN N#C[C@@H]1CCCN(C(=O)CCO)C1 902968434 582618673 /nfs/dbraw/zinc/61/86/73/582618673.db2.gz IDJACHWDRJTFER-QMMMGPOBSA-N 0 0 182.223 0.131 20 30 ACEDRN N#C[C@H]1CC[C@@H](NC(=O)CCO)C1 902948248 582618692 /nfs/dbraw/zinc/61/86/92/582618692.db2.gz ZIKFNGAXVBZENK-JGVFFNPUSA-N 0 0 182.223 0.177 20 30 ACEDRN C#CC1CCN(C(=O)CCO)CC1 902949072 582618851 /nfs/dbraw/zinc/61/88/51/582618851.db2.gz MFMUXZHIVIYMJZ-UHFFFAOYSA-N 0 0 181.235 0.241 20 30 ACEDRN C=C1CN(C(=O)c2nc(CC)no2)C1 902990317 582619224 /nfs/dbraw/zinc/61/92/24/582619224.db2.gz KXXULDNPOAZDPF-UHFFFAOYSA-N 0 0 193.206 0.644 20 30 ACEDRN C=C1CN(C(=O)c2noc(C)n2)C1 902991030 582620080 /nfs/dbraw/zinc/62/00/80/582620080.db2.gz UZNWGFHKJYRDKU-UHFFFAOYSA-N 0 0 179.179 0.390 20 30 ACEDRN N#CC[C@@H](O)CN1CCC[C@H](F)C1 902992738 582620380 /nfs/dbraw/zinc/62/03/80/582620380.db2.gz ODXFBSBKZFVFAV-DTWKUNHWSA-N 0 0 186.230 0.695 20 30 ACEDRN C=C1CN(C(=O)C(=O)OC(C)(C)C)C1 902991109 582620449 /nfs/dbraw/zinc/62/04/49/582620449.db2.gz WWORYQHGTUHMET-UHFFFAOYSA-N 0 0 197.234 0.727 20 30 ACEDRN N#CC[C@@H](O)CN1CCC[C@@H](F)C1 902992748 582620540 /nfs/dbraw/zinc/62/05/40/582620540.db2.gz ODXFBSBKZFVFAV-RKDXNWHRSA-N 0 0 186.230 0.695 20 30 ACEDRN C=C[C@H](CC)CC(=O)OCC(=O)NC 903055538 582621272 /nfs/dbraw/zinc/62/12/72/582621272.db2.gz IKPBVSAKWIFEFR-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN N#CCNC(=O)CN1CCC[C@H](F)C1 902998357 582621630 /nfs/dbraw/zinc/62/16/30/582621630.db2.gz KCJXBTPYWVUWPV-QMMMGPOBSA-N 0 0 199.229 0.060 20 30 ACEDRN N#CCNC(=O)CN1CCC[C@@H](F)C1 902998356 582621645 /nfs/dbraw/zinc/62/16/45/582621645.db2.gz KCJXBTPYWVUWPV-MRVPVSSYSA-N 0 0 199.229 0.060 20 30 ACEDRN C=C[C@@H](CC)CC(=O)OCC(=O)NC 903055539 582621690 /nfs/dbraw/zinc/62/16/90/582621690.db2.gz IKPBVSAKWIFEFR-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN N#CCC(=O)N1C[C@H]2C[C@H]2C1 170182222 582622617 /nfs/dbraw/zinc/62/26/17/582622617.db2.gz ZPCLRMUJYGTNQX-KNVOCYPGSA-N 0 0 150.181 0.378 20 30 ACEDRN N#CCC(=O)NCc1ncccc1F 170182241 582622701 /nfs/dbraw/zinc/62/27/01/582622701.db2.gz JUGSSLRCPPWKEG-UHFFFAOYSA-N 0 0 193.181 0.751 20 30 ACEDRN C#CCCNC(=O)[C@]1(C)CC(C)=NO1 903370049 582623351 /nfs/dbraw/zinc/62/33/51/582623351.db2.gz OPFLUCKBTYBWGH-JTQLQIEISA-N 0 0 194.234 0.681 20 30 ACEDRN C#CCCNC(=O)[C@@]1(C)CC(C)=NO1 903370050 582623721 /nfs/dbraw/zinc/62/37/21/582623721.db2.gz OPFLUCKBTYBWGH-SNVBAGLBSA-N 0 0 194.234 0.681 20 30 ACEDRN CC#CCCNC(=O)[C@H](C)OC 163325136 582625455 /nfs/dbraw/zinc/62/54/55/582625455.db2.gz VOJTXCSWLPERKN-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CC#CCCNC(=O)[C@@H](C)OC 163325053 582625683 /nfs/dbraw/zinc/62/56/83/582625683.db2.gz VOJTXCSWLPERKN-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN CC#CCCNC(=O)CCOCC 163325550 582625807 /nfs/dbraw/zinc/62/58/07/582625807.db2.gz NBQSTSJLCBDBTB-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN O=C1C[C@H]2C[C@@H]1[C@H](C(=O)NO)C2 904157501 582631500 /nfs/dbraw/zinc/63/15/00/582631500.db2.gz ACTXUMKZYSIMSK-KVQBGUIXSA-N 0 0 169.180 0.107 20 30 ACEDRN O=C(NO)c1cc(F)c[nH]c1=O 904152224 582632040 /nfs/dbraw/zinc/63/20/40/582632040.db2.gz ORPJKZYZFKYMSZ-UHFFFAOYSA-N 0 0 172.115 0.045 20 30 ACEDRN C=CCC(F)(F)C(=O)NO 904158237 582631442 /nfs/dbraw/zinc/63/14/42/582631442.db2.gz QGYWPOANCLDPNY-UHFFFAOYSA-N 0 0 151.112 0.703 20 30 ACEDRN COCC1(C(=O)NO)CCCC1 904158528 582631447 /nfs/dbraw/zinc/63/14/47/582631447.db2.gz VLWHONSCCXCBQS-UHFFFAOYSA-N 0 0 173.212 0.699 20 30 ACEDRN CO[C@H]1CCC[C@@H](C(=O)NO)C1 904158513 582631459 /nfs/dbraw/zinc/63/14/59/582631459.db2.gz ULVDSFRTSPEPMM-RQJHMYQMSA-N 0 0 173.212 0.697 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NO 904158239 582631495 /nfs/dbraw/zinc/63/14/95/582631495.db2.gz QKAJQGVAIXZFOV-BQBZGAKWSA-N 0 0 171.196 0.473 20 30 ACEDRN Cc1cncc(CCC(=O)NO)c1 904158573 582631503 /nfs/dbraw/zinc/63/15/03/582631503.db2.gz XUXHRVDAMWMTSH-UHFFFAOYSA-N 0 0 180.207 0.828 20 30 ACEDRN C[C@H](Oc1ccccn1)C(=O)NO 904158558 582631508 /nfs/dbraw/zinc/63/15/08/582631508.db2.gz XDLYXGNGRYUYOQ-LURJTMIESA-N 0 0 182.179 0.354 20 30 ACEDRN CC(C)(CCC(=O)NO)[N+](=O)[O-] 904157509 582631560 /nfs/dbraw/zinc/63/15/60/582631560.db2.gz APRUJWKWRUMLEL-UHFFFAOYSA-N 0 0 176.172 0.327 20 30 ACEDRN CCn1nc(C2CC2)cc1C(=O)NO 904158610 582631582 /nfs/dbraw/zinc/63/15/82/582631582.db2.gz ZNEMUXYDAWVUQQ-UHFFFAOYSA-N 0 0 195.222 0.899 20 30 ACEDRN Cn1nc2c(c1C(=O)NO)CCC2 904157713 582631606 /nfs/dbraw/zinc/63/16/06/582631606.db2.gz GHNMHNNTMGHNDN-UHFFFAOYSA-N 0 0 181.195 0.028 20 30 ACEDRN O=C(NO)c1cc2n(n1)CCCC2 904157923 582631637 /nfs/dbraw/zinc/63/16/37/582631637.db2.gz LIMCAUYDUKCLDN-UHFFFAOYSA-N 0 0 181.195 0.338 20 30 ACEDRN N#C[C@]1(C(=O)NO)CC12CCCC2 904157914 582631719 /nfs/dbraw/zinc/63/17/19/582631719.db2.gz KVYNNYPRVNFVNM-VIFPVBQESA-N 0 0 180.207 0.966 20 30 ACEDRN CCCc1cc(C(=O)NO)no1 904158222 582631677 /nfs/dbraw/zinc/63/16/77/582631677.db2.gz PUZGSEBMLUDIPR-UHFFFAOYSA-N 0 0 170.168 0.746 20 30 ACEDRN Cc1cc(C(=O)NO)nn1C(C)C 904157567 582631705 /nfs/dbraw/zinc/63/17/05/582631705.db2.gz DGEGTUPONFCSJF-UHFFFAOYSA-N 0 0 183.211 0.891 20 30 ACEDRN CCOC(=O)[C@H](CC)C(=O)NO 904157577 582631730 /nfs/dbraw/zinc/63/17/30/582631730.db2.gz DSIZOBZBUNMKJY-RXMQYKEDSA-N 0 0 175.184 0.081 20 30 ACEDRN N#C[C@@]1(C(=O)NO)CC12CCCC2 904157913 582631738 /nfs/dbraw/zinc/63/17/38/582631738.db2.gz KVYNNYPRVNFVNM-SECBINFHSA-N 0 0 180.207 0.966 20 30 ACEDRN CCC(C)(C)OCC(=O)NO 904158058 582631752 /nfs/dbraw/zinc/63/17/52/582631752.db2.gz OUFUNXWOFGFUMV-UHFFFAOYSA-N 0 0 161.201 0.697 20 30 ACEDRN CCOC(=O)[C@@H](CC)C(=O)NO 904157578 582631783 /nfs/dbraw/zinc/63/17/83/582631783.db2.gz DSIZOBZBUNMKJY-YFKPBYRVSA-N 0 0 175.184 0.081 20 30 ACEDRN CO[C@@H]1CCC[C@@H](C(=O)NO)C1 904158512 582631814 /nfs/dbraw/zinc/63/18/14/582631814.db2.gz ULVDSFRTSPEPMM-RNFRBKRXSA-N 0 0 173.212 0.697 20 30 ACEDRN O=C(CSC(F)F)NO 904158265 582632036 /nfs/dbraw/zinc/63/20/36/582632036.db2.gz RLFIOQDDHGQWOC-UHFFFAOYSA-N 0 0 157.141 0.448 20 30 ACEDRN O=C(NO)c1coc2c1C(=O)CCC2 904158275 582631904 /nfs/dbraw/zinc/63/19/04/582631904.db2.gz SACOHTLABYDKLG-UHFFFAOYSA-N 0 0 195.174 0.918 20 30 ACEDRN C[C@@H](Oc1ccccn1)C(=O)NO 904158559 582631916 /nfs/dbraw/zinc/63/19/16/582631916.db2.gz XDLYXGNGRYUYOQ-ZCFIWIBFSA-N 0 0 182.179 0.354 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)NO 904158268 582631940 /nfs/dbraw/zinc/63/19/40/582631940.db2.gz RNFDMBYNTOECEW-RITPCOANSA-N 0 0 157.169 0.083 20 30 ACEDRN C[C@H](C(=O)NO)C(=O)OC(C)(C)C 904158218 582631949 /nfs/dbraw/zinc/63/19/49/582631949.db2.gz PSBSSCFSFGKNJV-RXMQYKEDSA-N 0 0 189.211 0.470 20 30 ACEDRN CO[C@H](Cc1ccccc1)C(=O)NO 904158561 582631975 /nfs/dbraw/zinc/63/19/75/582631975.db2.gz XJMYLOMTRMRZJP-SECBINFHSA-N 0 0 195.218 0.750 20 30 ACEDRN CCOc1cc(C(=O)NO)on1 904158225 582632009 /nfs/dbraw/zinc/63/20/09/582632009.db2.gz PWUALQNVECLLRU-UHFFFAOYSA-N 0 0 172.140 0.192 20 30 ACEDRN C=CCCc1noc(C(N)=O)n1 904084509 582632013 /nfs/dbraw/zinc/63/20/13/582632013.db2.gz XYWGZBSIKSGBLD-UHFFFAOYSA-N 0 0 167.168 0.287 20 30 ACEDRN C[C@@H](C(=O)NO)C(=O)OC(C)(C)C 904158219 582632017 /nfs/dbraw/zinc/63/20/17/582632017.db2.gz PSBSSCFSFGKNJV-YFKPBYRVSA-N 0 0 189.211 0.470 20 30 ACEDRN CCc1nc(C)c(C(=O)NO)o1 904157789 582632047 /nfs/dbraw/zinc/63/20/47/582632047.db2.gz JZNIOOFNDKPVFK-UHFFFAOYSA-N 0 0 170.168 0.664 20 30 ACEDRN Cc1nsc(C)c1C(=O)NO 904157732 582632063 /nfs/dbraw/zinc/63/20/63/582632063.db2.gz HNPATZKUQZMSFQ-UHFFFAOYSA-N 0 0 172.209 0.879 20 30 ACEDRN CO[C@@H]1CCC[C@H](C(=O)NO)C1 904158511 582632075 /nfs/dbraw/zinc/63/20/75/582632075.db2.gz ULVDSFRTSPEPMM-NKWVEPMBSA-N 0 0 173.212 0.697 20 30 ACEDRN O=C(COCC1CCCC1)NO 904157941 582632081 /nfs/dbraw/zinc/63/20/81/582632081.db2.gz MIJVYYQZEIIFKK-UHFFFAOYSA-N 0 0 173.212 0.699 20 30 ACEDRN Cc1nc(C(=O)NO)c(C)o1 904158264 582632101 /nfs/dbraw/zinc/63/21/01/582632101.db2.gz RILMNIIWMGHDKU-UHFFFAOYSA-N 0 0 156.141 0.410 20 30 ACEDRN CO[C@@H](Cc1ccccc1)C(=O)NO 904158562 582632126 /nfs/dbraw/zinc/63/21/26/582632126.db2.gz XJMYLOMTRMRZJP-VIFPVBQESA-N 0 0 195.218 0.750 20 30 ACEDRN CO[C@H](CC(C)C)C(=O)NO 904158537 582632132 /nfs/dbraw/zinc/63/21/32/582632132.db2.gz WIURYXUICJVLTL-ZCFIWIBFSA-N 0 0 161.201 0.553 20 30 ACEDRN CC1=NO[C@@](C)(C(=O)N[C@@H](C)C#N)C1 904058554 582632136 /nfs/dbraw/zinc/63/21/36/582632136.db2.gz BRGQUFGFXMPJSK-IONNQARKSA-N 0 0 195.222 0.570 20 30 ACEDRN C=C(C)CCc1noc(C(N)=O)n1 904068555 582632141 /nfs/dbraw/zinc/63/21/41/582632141.db2.gz ARRIWSPSQAVKET-UHFFFAOYSA-N 0 0 181.195 0.677 20 30 ACEDRN Cc1ncsc1CCC(=O)NO 904158507 582632163 /nfs/dbraw/zinc/63/21/63/582632163.db2.gz UHOFEHICXDQJOT-UHFFFAOYSA-N 0 0 186.236 0.890 20 30 ACEDRN O=C(NO)c1ncoc1C1CC1 904157782 582632175 /nfs/dbraw/zinc/63/21/75/582632175.db2.gz JOFFOBAWHFEHME-UHFFFAOYSA-N 0 0 168.152 0.671 20 30 ACEDRN CO[C@H]1CCC[C@H](C(=O)NO)C1 904158510 582632180 /nfs/dbraw/zinc/63/21/80/582632180.db2.gz ULVDSFRTSPEPMM-BQBZGAKWSA-N 0 0 173.212 0.697 20 30 ACEDRN CC1=NO[C@](C)(C(=O)N[C@@H](C)C#N)C1 904058552 582632185 /nfs/dbraw/zinc/63/21/85/582632185.db2.gz BRGQUFGFXMPJSK-CBAPKCEASA-N 0 0 195.222 0.570 20 30 ACEDRN O=C(NO)c1cncnc1C1CC1 904158546 582632204 /nfs/dbraw/zinc/63/22/04/582632204.db2.gz WSAGVKXBQIURFF-UHFFFAOYSA-N 0 0 179.179 0.473 20 30 ACEDRN CO[C@@H](CC(C)C)C(=O)NO 904158536 582632217 /nfs/dbraw/zinc/63/22/17/582632217.db2.gz WIURYXUICJVLTL-LURJTMIESA-N 0 0 161.201 0.553 20 30 ACEDRN O=C(NO)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 904157500 582632239 /nfs/dbraw/zinc/63/22/39/582632239.db2.gz ACTXUMKZYSIMSK-JKUQZMGJSA-N 0 0 169.180 0.107 20 30 ACEDRN C=CCCCC(=O)Nc1nnnn1C 904198470 582632496 /nfs/dbraw/zinc/63/24/96/582632496.db2.gz FIBMFCRQDNDGTD-UHFFFAOYSA-N 0 0 195.226 0.505 20 30 ACEDRN CCCCN(O)C(=O)CNC(C)=O 904208319 582632565 /nfs/dbraw/zinc/63/25/65/582632565.db2.gz UUWUZESILOIFKA-UHFFFAOYSA-N 0 0 188.227 0.140 20 30 ACEDRN CCCCN(O)C(=O)COC 904208342 582632568 /nfs/dbraw/zinc/63/25/68/582632568.db2.gz VGRTZJYKBDJQAP-UHFFFAOYSA-N 0 0 161.201 0.651 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1nnnn1C 904194149 582632711 /nfs/dbraw/zinc/63/27/11/582632711.db2.gz VVRRGLLCISXHAM-UHFFFAOYSA-N 0 0 195.226 0.361 20 30 ACEDRN CCCCN(O)C(=O)c1cn[nH]n1 904208710 582633132 /nfs/dbraw/zinc/63/31/32/582633132.db2.gz HWJXUAVREZEKPX-UHFFFAOYSA-N 0 0 184.199 0.436 20 30 ACEDRN CCCCN(O)C(=O)c1cnn(C)n1 904212312 582633455 /nfs/dbraw/zinc/63/34/55/582633455.db2.gz DCBDMVITLSONGS-UHFFFAOYSA-N 0 0 198.226 0.447 20 30 ACEDRN CCCCN(O)C(=O)c1cn(C)nn1 904212602 582633526 /nfs/dbraw/zinc/63/35/26/582633526.db2.gz IMRSHZIGCCTYFT-UHFFFAOYSA-N 0 0 198.226 0.447 20 30 ACEDRN CCCCN(O)C(=O)[C@H]1C[C@@H](O)C1 904214514 582633557 /nfs/dbraw/zinc/63/35/57/582633557.db2.gz BKCIBWJYTLYVDA-OCAPTIKFSA-N 0 0 187.239 0.775 20 30 ACEDRN CCCCN(O)C(=O)c1cnnn1C 904212615 582633585 /nfs/dbraw/zinc/63/35/85/582633585.db2.gz IWJFSNVGACLLIG-UHFFFAOYSA-N 0 0 198.226 0.447 20 30 ACEDRN CCCCN(O)C(=O)c1ncn(C)n1 904212189 582633588 /nfs/dbraw/zinc/63/35/88/582633588.db2.gz AIYVKTXZDXNAKM-UHFFFAOYSA-N 0 0 198.226 0.447 20 30 ACEDRN CCCCN(O)C(=O)C=NOC 904213553 582633651 /nfs/dbraw/zinc/63/36/51/582633651.db2.gz SLHXRJRAQSMZGS-UHFFFAOYSA-N 0 0 174.200 0.637 20 30 ACEDRN CCCCN(O)C(=O)c1nc[nH]n1 904212104 582633699 /nfs/dbraw/zinc/63/36/99/582633699.db2.gz JIGACBPFHDXYSM-UHFFFAOYSA-N 0 0 184.199 0.436 20 30 ACEDRN CCCCN(O)C(=O)C(OC)OC 904214681 582633776 /nfs/dbraw/zinc/63/37/76/582633776.db2.gz JCWJNPWNOWHXNO-UHFFFAOYSA-N 0 0 191.227 0.623 20 30 ACEDRN CCCCN(O)C(=O)[C@H](C)N(C)C 904214627 582633885 /nfs/dbraw/zinc/63/38/85/582633885.db2.gz GZDYLAXSVHMTCV-QMMMGPOBSA-N 0 0 188.271 0.954 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1[NH2+][C@H](C)C(=O)[O-] 904246385 582633892 /nfs/dbraw/zinc/63/38/92/582633892.db2.gz ODFQYTOREJPITP-HLTSFMKQSA-N 0 0 199.250 0.783 20 30 ACEDRN CCCCN(O)C(=O)[C@@H](C)N(C)C 904214626 582633894 /nfs/dbraw/zinc/63/38/94/582633894.db2.gz GZDYLAXSVHMTCV-MRVPVSSYSA-N 0 0 188.271 0.954 20 30 ACEDRN CCCCN(O)C(=O)c1n[nH]nc1C 904213489 582633986 /nfs/dbraw/zinc/63/39/86/582633986.db2.gz QZJJVYQMYKIQIT-UHFFFAOYSA-N 0 0 198.226 0.745 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1[NH2+][C@@H](C)C(=O)[O-] 904246386 582633994 /nfs/dbraw/zinc/63/39/94/582633994.db2.gz ODFQYTOREJPITP-YIZRAAEISA-N 0 0 199.250 0.783 20 30 ACEDRN C=CC[S@@](=O)c1n[nH]c(C2CC2)n1 905169388 582644381 /nfs/dbraw/zinc/64/43/81/582644381.db2.gz UJNRZJPIWOWPJD-CYBMUJFWSA-N 0 0 197.263 0.976 20 30 ACEDRN CC#CCCON=C(N)CN(C)C 904438009 582638419 /nfs/dbraw/zinc/63/84/19/582638419.db2.gz QSZPTFWGNWIIBC-UHFFFAOYSA-N 0 0 183.255 0.460 20 30 ACEDRN C=C(Cl)CON=C(N)CN(C)C 904435068 582638230 /nfs/dbraw/zinc/63/82/30/582638230.db2.gz MKGXHILFRJSMMU-UHFFFAOYSA-N 0 0 191.662 0.799 20 30 ACEDRN C#CCO[C@@H](C)c1nc(COC)no1 904533515 582639952 /nfs/dbraw/zinc/63/99/52/582639952.db2.gz NFHQCJGPNSTBFU-ZETCQYMHSA-N 0 0 196.206 0.927 20 30 ACEDRN C#CCO[C@H](C)c1nc(COC)no1 904533514 582640244 /nfs/dbraw/zinc/64/02/44/582640244.db2.gz NFHQCJGPNSTBFU-SSDOTTSWSA-N 0 0 196.206 0.927 20 30 ACEDRN C=C(C)c1ccc(=O)n(CCO)c1 904794719 582640597 /nfs/dbraw/zinc/64/05/97/582640597.db2.gz BQXGEXUIUPVKLW-UHFFFAOYSA-N 0 0 179.219 0.874 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCCO 905036126 582641147 /nfs/dbraw/zinc/64/11/47/582641147.db2.gz FGFLCAIPCIVBAA-IUCAKERBSA-N 0 0 199.250 0.076 20 30 ACEDRN C=CCNC(=O)[C@H](C)c1cnccn1 905052603 582641304 /nfs/dbraw/zinc/64/13/04/582641304.db2.gz LQVBUTGFQMXOEC-MRVPVSSYSA-N 0 0 191.234 0.882 20 30 ACEDRN C=CCNC(=O)[C@H]1CCCC(=O)N1C 905052243 582641338 /nfs/dbraw/zinc/64/13/38/582641338.db2.gz AGOLOSYBZZIMSU-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCCC(=O)N1C 905052244 582641346 /nfs/dbraw/zinc/64/13/46/582641346.db2.gz AGOLOSYBZZIMSU-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 905052509 582641512 /nfs/dbraw/zinc/64/15/12/582641512.db2.gz ILPIQVPCSIRDMI-CNUIFLNQSA-N 0 0 179.219 0.514 20 30 ACEDRN C=CCNC(=O)[C@@H](C)c1cnccn1 905052604 582641542 /nfs/dbraw/zinc/64/15/42/582641542.db2.gz LQVBUTGFQMXOEC-QMMMGPOBSA-N 0 0 191.234 0.882 20 30 ACEDRN N#Cc1sccc1C(=O)NCCO 905036158 582641579 /nfs/dbraw/zinc/64/15/79/582641579.db2.gz GJDPHBJSUVARQX-UHFFFAOYSA-N 0 0 196.231 0.342 20 30 ACEDRN C=CCNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 905052510 582641613 /nfs/dbraw/zinc/64/16/13/582641613.db2.gz ILPIQVPCSIRDMI-FTLITQJKSA-N 0 0 179.219 0.514 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1cnnn1C 905122671 582642706 /nfs/dbraw/zinc/64/27/06/582642706.db2.gz TVZBZVQGJDDLDD-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C=CCNC(=O)N[C@H]1COC[C@@H]1C 905152524 582642742 /nfs/dbraw/zinc/64/27/42/582642742.db2.gz RSKHIPJKTUAJRF-YUMQZZPRSA-N 0 0 184.239 0.507 20 30 ACEDRN C=CCNC(=O)N[C@@H]1COC[C@H]1C 905152519 582642757 /nfs/dbraw/zinc/64/27/57/582642757.db2.gz RSKHIPJKTUAJRF-HTQZYQBOSA-N 0 0 184.239 0.507 20 30 ACEDRN C=CCNC(=O)N[C@H]1COC[C@H]1C 905152522 582642901 /nfs/dbraw/zinc/64/29/01/582642901.db2.gz RSKHIPJKTUAJRF-SFYZADRCSA-N 0 0 184.239 0.507 20 30 ACEDRN C#CCCCC(=O)Nc1cnnn1C 905121773 582642925 /nfs/dbraw/zinc/64/29/25/582642925.db2.gz PLSGBRWWEXVTGG-UHFFFAOYSA-N 0 0 192.222 0.557 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C 905141181 582643129 /nfs/dbraw/zinc/64/31/29/582643129.db2.gz LZNMUQWNRUWLJT-DOLQZWNJSA-N 0 0 192.262 0.963 20 30 ACEDRN C=CCNC(=O)N[C@@H]1COC[C@@H]1C 905152521 582643247 /nfs/dbraw/zinc/64/32/47/582643247.db2.gz RSKHIPJKTUAJRF-JGVFFNPUSA-N 0 0 184.239 0.507 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1C(N)=O 905114808 582643298 /nfs/dbraw/zinc/64/32/98/582643298.db2.gz XTVABRNEEQMBSB-BQBZGAKWSA-N 0 0 155.197 0.453 20 30 ACEDRN C=CC[S@@](=O)Cc1cncn1C 905189590 582643428 /nfs/dbraw/zinc/64/34/28/582643428.db2.gz SOMKQTGWSXVPJZ-GFCCVEGCSA-N 0 0 184.264 0.855 20 30 ACEDRN C=CC[S@](=O)Cc1cncn1C 905189591 582643541 /nfs/dbraw/zinc/64/35/41/582643541.db2.gz SOMKQTGWSXVPJZ-LBPRGKRZSA-N 0 0 184.264 0.855 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H](C#N)C1 905143059 582643603 /nfs/dbraw/zinc/64/36/03/582643603.db2.gz UTOPEQRRYIVWFM-VIFPVBQESA-N 0 0 191.234 0.565 20 30 ACEDRN C=CC[S@@](=O)Cc1ccnn1C 905197397 582643740 /nfs/dbraw/zinc/64/37/40/582643740.db2.gz ZKMZKCDQLZONKR-GFCCVEGCSA-N 0 0 184.264 0.855 20 30 ACEDRN C=CC[S@](=O)Cc1ccnn1C 905197398 582643961 /nfs/dbraw/zinc/64/39/61/582643961.db2.gz ZKMZKCDQLZONKR-LBPRGKRZSA-N 0 0 184.264 0.855 20 30 ACEDRN C#CCN(C(=O)NCCOC)C(C)C 905145208 582644068 /nfs/dbraw/zinc/64/40/68/582644068.db2.gz KLAHJOHJSTVKKD-UHFFFAOYSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H](C#N)C1 905143058 582644091 /nfs/dbraw/zinc/64/40/91/582644091.db2.gz UTOPEQRRYIVWFM-SECBINFHSA-N 0 0 191.234 0.565 20 30 ACEDRN C=CC[S@](=O)CC(=O)N(C)C 905173507 582644273 /nfs/dbraw/zinc/64/42/73/582644273.db2.gz UIEGRDLAGLKRJB-NSHDSACASA-N 0 0 175.253 0.009 20 30 ACEDRN C=CC[S@](=O)c1n[nH]c(C2CC2)n1 905169397 582644302 /nfs/dbraw/zinc/64/43/02/582644302.db2.gz UJNRZJPIWOWPJD-ZDUSSCGKSA-N 0 0 197.263 0.976 20 30 ACEDRN C=CC[S@@](=O)[C@H]1CCOC1 905167627 582644358 /nfs/dbraw/zinc/64/43/58/582644358.db2.gz LSNPAPJYNUMMCM-OIBJUYFYSA-N 0 0 160.238 0.710 20 30 ACEDRN C=CC[S@](=O)[C@@H]1CCOC1 905167628 582644363 /nfs/dbraw/zinc/64/43/63/582644363.db2.gz LSNPAPJYNUMMCM-XCBNKYQSSA-N 0 0 160.238 0.710 20 30 ACEDRN C=CC[S@@](=O)CCOCC 905165747 582644382 /nfs/dbraw/zinc/64/43/82/582644382.db2.gz KFPFMMCDBULMMG-SNVBAGLBSA-N 0 0 162.254 0.958 20 30 ACEDRN C=CC[S@](=O)CCOCC 905165739 582644457 /nfs/dbraw/zinc/64/44/57/582644457.db2.gz KFPFMMCDBULMMG-JTQLQIEISA-N 0 0 162.254 0.958 20 30 ACEDRN C=CC[S@@](=O)CCCOC(C)=O 905168673 582644482 /nfs/dbraw/zinc/64/44/82/582644482.db2.gz TXXLTNXIDZUVAU-GFCCVEGCSA-N 0 0 190.264 0.874 20 30 ACEDRN C=CC[S@](=O)CCCOC(C)=O 905168687 582644542 /nfs/dbraw/zinc/64/45/42/582644542.db2.gz TXXLTNXIDZUVAU-LBPRGKRZSA-N 0 0 190.264 0.874 20 30 ACEDRN C=CC[S@@](=O)[C@@H]1CCOC1 905167626 582644603 /nfs/dbraw/zinc/64/46/03/582644603.db2.gz LSNPAPJYNUMMCM-GMSGAONNSA-N 0 0 160.238 0.710 20 30 ACEDRN C=CC[S@@](=O)CC(=O)N(C)C 905173506 582644653 /nfs/dbraw/zinc/64/46/53/582644653.db2.gz UIEGRDLAGLKRJB-LLVKDONJSA-N 0 0 175.253 0.009 20 30 ACEDRN C=CC[S@](=O)[C@H]1CCOC1 905167629 582644711 /nfs/dbraw/zinc/64/47/11/582644711.db2.gz LSNPAPJYNUMMCM-XVKPBYJWSA-N 0 0 160.238 0.710 20 30 ACEDRN C=CC[S@@](=O)Cc1nnc(C)[nH]1 905222883 582644962 /nfs/dbraw/zinc/64/49/62/582644962.db2.gz OQCXXHLJIXLAHK-GFCCVEGCSA-N 0 0 185.252 0.548 20 30 ACEDRN C=CC[S@](=O)CCn1cccn1 905223820 582644969 /nfs/dbraw/zinc/64/49/69/582644969.db2.gz IGZLYFFVYCYACI-LBPRGKRZSA-N 0 0 184.264 0.818 20 30 ACEDRN C=CC[S@](=O)Cc1nnc(C)[nH]1 905222884 582644983 /nfs/dbraw/zinc/64/49/83/582644983.db2.gz OQCXXHLJIXLAHK-LBPRGKRZSA-N 0 0 185.252 0.548 20 30 ACEDRN C=CC[S@](=O)Cc1nnc(CC)[nH]1 905225130 582645018 /nfs/dbraw/zinc/64/50/18/582645018.db2.gz WBQVOAVWCHRHFL-ZDUSSCGKSA-N 0 0 199.279 0.802 20 30 ACEDRN C=CC[S@@](=O)CCn1cccn1 905223819 582645038 /nfs/dbraw/zinc/64/50/38/582645038.db2.gz IGZLYFFVYCYACI-GFCCVEGCSA-N 0 0 184.264 0.818 20 30 ACEDRN C=CCS(=O)(=O)C[C@@H](C)CO 905244915 582645106 /nfs/dbraw/zinc/64/51/06/582645106.db2.gz IGILODIJGQJGLR-ZETCQYMHSA-N 0 0 178.253 0.216 20 30 ACEDRN C=CC[S@@](=O)CCc1cnn(C)c1 905222833 582645108 /nfs/dbraw/zinc/64/51/08/582645108.db2.gz NOIZOZWMBWVNBJ-CYBMUJFWSA-N 0 0 198.291 0.897 20 30 ACEDRN N#C[C@H]1CCCN(CN2CCC2=O)C1 905725132 582651998 /nfs/dbraw/zinc/65/19/98/582651998.db2.gz OUJBISABPIHHGX-SECBINFHSA-N 0 0 193.250 0.412 20 30 ACEDRN C=CC[S@](=O)CCc1cnn(C)c1 905222834 582645130 /nfs/dbraw/zinc/64/51/30/582645130.db2.gz NOIZOZWMBWVNBJ-ZDUSSCGKSA-N 0 0 198.291 0.897 20 30 ACEDRN C=CCNC(=O)C[S@](=O)CC=C 905229016 582645139 /nfs/dbraw/zinc/64/51/39/582645139.db2.gz VONCAMWCFRPZRO-GFCCVEGCSA-N 0 0 187.264 0.223 20 30 ACEDRN C=CC[S@](=O)CC(=O)N(C)CC 905224886 582645166 /nfs/dbraw/zinc/64/51/66/582645166.db2.gz UUDLJIVHBYGDEI-LBPRGKRZSA-N 0 0 189.280 0.399 20 30 ACEDRN C=CCS(=O)(=O)C[C@H](C)CO 905244914 582645247 /nfs/dbraw/zinc/64/52/47/582645247.db2.gz IGILODIJGQJGLR-SSDOTTSWSA-N 0 0 178.253 0.216 20 30 ACEDRN C=CC[S@@](=O)CC(=O)N(C)CC 905224885 582645255 /nfs/dbraw/zinc/64/52/55/582645255.db2.gz UUDLJIVHBYGDEI-GFCCVEGCSA-N 0 0 189.280 0.399 20 30 ACEDRN C=CCNC(=O)C[S@@](=O)CC=C 905229017 582645256 /nfs/dbraw/zinc/64/52/56/582645256.db2.gz VONCAMWCFRPZRO-LBPRGKRZSA-N 0 0 187.264 0.223 20 30 ACEDRN C=CC[S@](=O)CCc1cn[nH]c1 905222242 582645261 /nfs/dbraw/zinc/64/52/61/582645261.db2.gz JPZQKTGIESWZPC-LBPRGKRZSA-N 0 0 184.264 0.887 20 30 ACEDRN C=CC[S@@](=O)CCC(=O)NCC 905224738 582645312 /nfs/dbraw/zinc/64/53/12/582645312.db2.gz SCGZRJMDDKFZQI-GFCCVEGCSA-N 0 0 189.280 0.447 20 30 ACEDRN CC(C)(C#N)CNCC[N+](=O)[O-] 905205977 582645335 /nfs/dbraw/zinc/64/53/35/582645335.db2.gz WVJUYVNNOYTLSV-UHFFFAOYSA-N 0 0 171.200 0.402 20 30 ACEDRN C=CC[S@@](=O)CCc1cn[nH]c1 905222240 582645369 /nfs/dbraw/zinc/64/53/69/582645369.db2.gz JPZQKTGIESWZPC-GFCCVEGCSA-N 0 0 184.264 0.887 20 30 ACEDRN C=CC[S@@](=O)CCCNC(C)=O 905223943 582645372 /nfs/dbraw/zinc/64/53/72/582645372.db2.gz LROYCHJTMQATBJ-GFCCVEGCSA-N 0 0 189.280 0.447 20 30 ACEDRN C=CC[S@](=O)CCCNC(C)=O 905223944 582645425 /nfs/dbraw/zinc/64/54/25/582645425.db2.gz LROYCHJTMQATBJ-LBPRGKRZSA-N 0 0 189.280 0.447 20 30 ACEDRN C=CC[S@](=O)CC(=O)NC1CC1 905225294 582645463 /nfs/dbraw/zinc/64/54/63/582645463.db2.gz YGMRQULRQMOVIM-LBPRGKRZSA-N 0 0 187.264 0.200 20 30 ACEDRN C=CC[S@](=O)CCC(=O)NCC 905224739 582645549 /nfs/dbraw/zinc/64/55/49/582645549.db2.gz SCGZRJMDDKFZQI-LBPRGKRZSA-N 0 0 189.280 0.447 20 30 ACEDRN C=CC[S@@](=O)CC(=O)NC1CC1 905225293 582645565 /nfs/dbraw/zinc/64/55/65/582645565.db2.gz YGMRQULRQMOVIM-GFCCVEGCSA-N 0 0 187.264 0.200 20 30 ACEDRN C=CC[S@@](=O)Cc1nnc(CC)[nH]1 905225129 582645582 /nfs/dbraw/zinc/64/55/82/582645582.db2.gz WBQVOAVWCHRHFL-CYBMUJFWSA-N 0 0 199.279 0.802 20 30 ACEDRN C=CCS(=O)(=O)C[C@H]1CCCO1 905251659 582645682 /nfs/dbraw/zinc/64/56/82/582645682.db2.gz MVMCJOQZMFYKPV-MRVPVSSYSA-N 0 0 190.264 0.766 20 30 ACEDRN C=CCS(=O)(=O)[C@H]1CCCOC1 905253505 582645696 /nfs/dbraw/zinc/64/56/96/582645696.db2.gz VVDCFLPPOHDGDY-QMMMGPOBSA-N 0 0 190.264 0.766 20 30 ACEDRN C=CCS(=O)(=O)[C@H]1CCOC1 905253133 582645714 /nfs/dbraw/zinc/64/57/14/582645714.db2.gz YKVINDRNWUBEJC-ZETCQYMHSA-N 0 0 176.237 0.376 20 30 ACEDRN C=CCS(=O)(=O)[C@@H]1CCOC1 905253129 582645740 /nfs/dbraw/zinc/64/57/40/582645740.db2.gz YKVINDRNWUBEJC-SSDOTTSWSA-N 0 0 176.237 0.376 20 30 ACEDRN C=CCS(=O)(=O)CCOCC 905249300 582645765 /nfs/dbraw/zinc/64/57/65/582645765.db2.gz VFKDXSYNOKQORI-UHFFFAOYSA-N 0 0 178.253 0.624 20 30 ACEDRN C=CCS(=O)(=O)c1nccn1C 905240597 582645860 /nfs/dbraw/zinc/64/58/60/582645860.db2.gz LRTXPTODKUNGFF-UHFFFAOYSA-N 0 0 186.236 0.380 20 30 ACEDRN CCOCCS(=O)(=O)CCC#N 905265129 582645866 /nfs/dbraw/zinc/64/58/66/582645866.db2.gz JFUGGCAXCPMHHJ-UHFFFAOYSA-N 0 0 191.252 0.351 20 30 ACEDRN N#CCCS(=O)(=O)CC1CC1 905266102 582645948 /nfs/dbraw/zinc/64/59/48/582645948.db2.gz MLPFMPUHGZALAT-UHFFFAOYSA-N 0 0 173.237 0.725 20 30 ACEDRN CC[C@@H](O)CS(=O)(=O)CCC#N 905266703 582645961 /nfs/dbraw/zinc/64/59/61/582645961.db2.gz HQGIZYDOFZQTMT-SSDOTTSWSA-N 0 0 191.252 0.086 20 30 ACEDRN C=CCS(=O)(=O)[C@@H]1CCCOC1 905253503 582646128 /nfs/dbraw/zinc/64/61/28/582646128.db2.gz VVDCFLPPOHDGDY-MRVPVSSYSA-N 0 0 190.264 0.766 20 30 ACEDRN C=CCS(=O)(=O)[C@@H](C)[C@H](C)O 905246815 582646148 /nfs/dbraw/zinc/64/61/48/582646148.db2.gz WCAMLNXUUXHJKO-BQBZGAKWSA-N 0 0 178.253 0.357 20 30 ACEDRN C=CCS(=O)(=O)C[C@@H]1CCCO1 905251661 582646160 /nfs/dbraw/zinc/64/61/60/582646160.db2.gz MVMCJOQZMFYKPV-QMMMGPOBSA-N 0 0 190.264 0.766 20 30 ACEDRN C=CCS(=O)(=O)[C@@H](C)[C@@H](C)O 905246819 582646170 /nfs/dbraw/zinc/64/61/70/582646170.db2.gz WCAMLNXUUXHJKO-RQJHMYQMSA-N 0 0 178.253 0.357 20 30 ACEDRN C=CCS(=O)(=O)[C@H](C)[C@@H](C)O 905246818 582646173 /nfs/dbraw/zinc/64/61/73/582646173.db2.gz WCAMLNXUUXHJKO-RNFRBKRXSA-N 0 0 178.253 0.357 20 30 ACEDRN C=CCS(=O)(=O)[C@H](C)[C@H](C)O 905246816 582646176 /nfs/dbraw/zinc/64/61/76/582646176.db2.gz WCAMLNXUUXHJKO-NKWVEPMBSA-N 0 0 178.253 0.357 20 30 ACEDRN CC[C@H](O)CS(=O)(=O)CCC#N 905266704 582646246 /nfs/dbraw/zinc/64/62/46/582646246.db2.gz HQGIZYDOFZQTMT-ZETCQYMHSA-N 0 0 191.252 0.086 20 30 ACEDRN C=CCONC[C@@](C)(O)C(F)F 905279271 582646543 /nfs/dbraw/zinc/64/65/43/582646543.db2.gz JTLNHBWTQKNCTO-SSDOTTSWSA-N 0 0 181.182 0.710 20 30 ACEDRN C#CCNC(=O)[C@@H](C)c1cnccn1 905283026 582646749 /nfs/dbraw/zinc/64/67/49/582646749.db2.gz QVGFVGJGKYXWNA-QMMMGPOBSA-N 0 0 189.218 0.330 20 30 ACEDRN N#CC1(CNCC[N+](=O)[O-])CCC1 905290313 582646839 /nfs/dbraw/zinc/64/68/39/582646839.db2.gz VJEKUDWHRQYCPN-UHFFFAOYSA-N 0 0 183.211 0.547 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@H]1C(=C)C 905285018 582646943 /nfs/dbraw/zinc/64/69/43/582646943.db2.gz IIXHDLUNXNCKKH-UWVGGRQHSA-N 0 0 193.246 0.717 20 30 ACEDRN C=CCONC[C@](C)(O)C(F)F 905279276 582647165 /nfs/dbraw/zinc/64/71/65/582647165.db2.gz JTLNHBWTQKNCTO-ZETCQYMHSA-N 0 0 181.182 0.710 20 30 ACEDRN C#CCNC(=O)[C@H](C)c1cnccn1 905283025 582647178 /nfs/dbraw/zinc/64/71/78/582647178.db2.gz QVGFVGJGKYXWNA-MRVPVSSYSA-N 0 0 189.218 0.330 20 30 ACEDRN C=CCS(=O)(=O)CCC(C)(C)O 905274163 582647290 /nfs/dbraw/zinc/64/72/90/582647290.db2.gz WEZOYWRVCOKRKM-UHFFFAOYSA-N 0 0 192.280 0.748 20 30 ACEDRN CCON=Cc1cnc2n1CCOC2 905433708 582649640 /nfs/dbraw/zinc/64/96/40/582649640.db2.gz DZDZEVOCTDYYLD-UHFFFAOYSA-N 0 0 195.222 0.784 20 30 ACEDRN CON=Cc1cnc2n1CCOC2 905434649 582649645 /nfs/dbraw/zinc/64/96/45/582649645.db2.gz TZSUQKNTYMMCBB-UHFFFAOYSA-N 0 0 181.195 0.394 20 30 ACEDRN C#CCNC(=S)N(C)CCCF 905600522 582650388 /nfs/dbraw/zinc/65/03/88/582650388.db2.gz QMCPEXLUJSESBP-UHFFFAOYSA-N 0 0 188.271 0.786 20 30 ACEDRN C#CCNC(=S)N[C@@H]1COC[C@@H]1C 905664818 582650957 /nfs/dbraw/zinc/65/09/57/582650957.db2.gz OZGJYCSHDCLJBM-JGVFFNPUSA-N 0 0 198.291 0.119 20 30 ACEDRN N#CCCNCCO[C@@H]1CCOC1 905610988 582650959 /nfs/dbraw/zinc/65/09/59/582650959.db2.gz WVGBKPQVHBKKLU-SECBINFHSA-N 0 0 184.239 0.295 20 30 ACEDRN N#CCCNCCO[C@H]1CCOC1 905610994 582651060 /nfs/dbraw/zinc/65/10/60/582651060.db2.gz WVGBKPQVHBKKLU-VIFPVBQESA-N 0 0 184.239 0.295 20 30 ACEDRN C#CCNC(=S)N(CC#C)C(C)C 905652826 582651090 /nfs/dbraw/zinc/65/10/90/582651090.db2.gz YWAYKLSBZLLWDP-UHFFFAOYSA-N 0 0 194.303 0.838 20 30 ACEDRN C#CCNC(=S)N[C@@H]1COC[C@H]1C 905664817 582651171 /nfs/dbraw/zinc/65/11/71/582651171.db2.gz OZGJYCSHDCLJBM-HTQZYQBOSA-N 0 0 198.291 0.119 20 30 ACEDRN C#CCN(C(=S)NC)C(C)C 905652271 582651246 /nfs/dbraw/zinc/65/12/46/582651246.db2.gz NBUKWIDDKDKGIU-UHFFFAOYSA-N 0 0 170.281 0.834 20 30 ACEDRN C#CCNC(=S)N[C@H]1COC[C@H]1C 905664819 582651251 /nfs/dbraw/zinc/65/12/51/582651251.db2.gz OZGJYCSHDCLJBM-SFYZADRCSA-N 0 0 198.291 0.119 20 30 ACEDRN CCOCCOCCNCCC#N 905618666 582651344 /nfs/dbraw/zinc/65/13/44/582651344.db2.gz YKJZSUBAMWSWKU-UHFFFAOYSA-N 0 0 186.255 0.543 20 30 ACEDRN C#CCNC(=S)N[C@H]1COC[C@@H]1C 905664820 582651409 /nfs/dbraw/zinc/65/14/09/582651409.db2.gz OZGJYCSHDCLJBM-YUMQZZPRSA-N 0 0 198.291 0.119 20 30 ACEDRN N#C[C@@H]1CCCN(CN2CCC2=O)C1 905725133 582651482 /nfs/dbraw/zinc/65/14/82/582651482.db2.gz OUJBISABPIHHGX-VIFPVBQESA-N 0 0 193.250 0.412 20 30 ACEDRN C#CCN(CN1CCCC1=O)C(C)C 905743166 582651735 /nfs/dbraw/zinc/65/17/35/582651735.db2.gz JRMNYQSAIQFNEV-UHFFFAOYSA-N 0 0 194.278 0.910 20 30 ACEDRN C#CCN(CN1CCC1=O)C(C)C 905749698 582651809 /nfs/dbraw/zinc/65/18/09/582651809.db2.gz RKGNVYTXKFRKBY-UHFFFAOYSA-N 0 0 180.251 0.520 20 30 ACEDRN N#C[C@H]1CCCN(Cn2cnnc2)C1 905722861 582652111 /nfs/dbraw/zinc/65/21/11/582652111.db2.gz LTNRREYJWALJFJ-SECBINFHSA-N 0 0 191.238 0.471 20 30 ACEDRN N#C[C@@H]1CCCN(Cn2cnnc2)C1 905722862 582652186 /nfs/dbraw/zinc/65/21/86/582652186.db2.gz LTNRREYJWALJFJ-VIFPVBQESA-N 0 0 191.238 0.471 20 30 ACEDRN C#CCN(Cn1cnnc1)C(C)C 905743301 582652193 /nfs/dbraw/zinc/65/21/93/582652193.db2.gz NNDHRGKOYCKCQR-UHFFFAOYSA-N 0 0 178.239 0.579 20 30 ACEDRN COCC1CN(CCC#N)C1 905970359 582653329 /nfs/dbraw/zinc/65/33/29/582653329.db2.gz HEEZELCHZPRZFP-UHFFFAOYSA-N 0 0 154.213 0.478 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@]1(C)CC(C)=NO1 905936629 582653406 /nfs/dbraw/zinc/65/34/06/582653406.db2.gz WAUYGQUXHPPJNN-XCBNKYQSSA-N 0 0 194.234 0.679 20 30 ACEDRN C[C@@](O)(CN1CC(C#N)C1)C(F)F 905960270 582653703 /nfs/dbraw/zinc/65/37/03/582653703.db2.gz WJOYMGVJTSWCJW-MRVPVSSYSA-N 0 0 190.193 0.458 20 30 ACEDRN C[C@](O)(CN1CC(C#N)C1)C(F)F 905960329 582653588 /nfs/dbraw/zinc/65/35/88/582653588.db2.gz WJOYMGVJTSWCJW-QMMMGPOBSA-N 0 0 190.193 0.458 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@]1(C)CC(C)=NO1 905936628 582653758 /nfs/dbraw/zinc/65/37/58/582653758.db2.gz WAUYGQUXHPPJNN-OIBJUYFYSA-N 0 0 194.234 0.679 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@]1(C)CC(C)=NO1 905936632 582653870 /nfs/dbraw/zinc/65/38/70/582653870.db2.gz WAUYGQUXHPPJNN-XVKPBYJWSA-N 0 0 194.234 0.679 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@]1(C)CC(C)=NO1 905936625 582654070 /nfs/dbraw/zinc/65/40/70/582654070.db2.gz WAUYGQUXHPPJNN-GMSGAONNSA-N 0 0 194.234 0.679 20 30 ACEDRN C=CCS(=O)(=O)CC1(O)CCC1 906048506 582654254 /nfs/dbraw/zinc/65/42/54/582654254.db2.gz UESWJVLJVYSCPY-UHFFFAOYSA-N 0 0 190.264 0.502 20 30 ACEDRN C=CCS(=O)(=O)CC[C@@H](C)O 906047775 582654398 /nfs/dbraw/zinc/65/43/98/582654398.db2.gz KGQYJFMSXYBKSU-SSDOTTSWSA-N 0 0 178.253 0.358 20 30 ACEDRN C=CCS(=O)(=O)Cc1cc[nH]n1 906049129 582654414 /nfs/dbraw/zinc/65/44/14/582654414.db2.gz YMIJALBIMRCVID-UHFFFAOYSA-N 0 0 186.236 0.511 20 30 ACEDRN C=CCS(=O)(=O)CC[C@H](C)O 906047776 582654453 /nfs/dbraw/zinc/65/44/53/582654453.db2.gz KGQYJFMSXYBKSU-ZETCQYMHSA-N 0 0 178.253 0.358 20 30 ACEDRN N#CCCn1nnc(C(F)(F)F)n1 905978750 582654491 /nfs/dbraw/zinc/65/44/91/582654491.db2.gz QUONOIVTDUHRBQ-UHFFFAOYSA-N 0 0 191.116 0.606 20 30 ACEDRN C=C(C)CN(CC)C(=O)CCC(N)=O 906077971 582654549 /nfs/dbraw/zinc/65/45/49/582654549.db2.gz XKXDSINQDUFXKD-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C=CCS(=O)(=O)CCCCCO 906020339 582654756 /nfs/dbraw/zinc/65/47/56/582654756.db2.gz DOSPVDRLZOASQA-UHFFFAOYSA-N 0 0 192.280 0.750 20 30 ACEDRN CC#CCNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907165460 582659055 /nfs/dbraw/zinc/65/90/55/582659055.db2.gz OZPQSPNGVXHHPZ-SZEHBUNVSA-N 0 0 191.230 0.351 20 30 ACEDRN COC(=O)CC(=O)N(C)C[C@@H](C)C#N 906381049 582654923 /nfs/dbraw/zinc/65/49/23/582654923.db2.gz YYXCHDLOZGPABX-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN COC(=O)CC(=O)N(CC#N)C1CC1 906400448 582654971 /nfs/dbraw/zinc/65/49/71/582654971.db2.gz MYLRUXLTPMPQBG-UHFFFAOYSA-N 0 0 196.206 0.064 20 30 ACEDRN COC(=O)CC(=O)N(C)C[C@H](C)C#N 906381048 582655112 /nfs/dbraw/zinc/65/51/12/582655112.db2.gz YYXCHDLOZGPABX-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN C#CCN(CC)C(=O)CC(=O)OC 906395145 582655192 /nfs/dbraw/zinc/65/51/92/582655192.db2.gz QTOUSVFRZKHOHE-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN CCN(CCC#N)C(=O)CCC(N)=O 906373709 582655285 /nfs/dbraw/zinc/65/52/85/582655285.db2.gz AGCOZXMEVHOYLO-UHFFFAOYSA-N 0 0 197.238 0.014 20 30 ACEDRN C=C(C)c1nccn(C)c1=O 906168525 582655287 /nfs/dbraw/zinc/65/52/87/582655287.db2.gz KJKAMRXEMOEBLL-UHFFFAOYSA-N 0 0 150.181 0.813 20 30 ACEDRN C=C(C)CN(C)C(=O)CC(=O)OC 907243318 582659098 /nfs/dbraw/zinc/65/90/98/582659098.db2.gz OZMMQFSWUPFQJN-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN CC#CCCNC(=O)CC(=O)OC 907247281 582659101 /nfs/dbraw/zinc/65/91/01/582659101.db2.gz YHIPTFSBYRIZDT-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CC[C@H](NCCCC)C(=O)OC 906532012 582656555 /nfs/dbraw/zinc/65/65/55/582656555.db2.gz VXOBBNDMFCRBSJ-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CC[C@@H](NCCCC)C(=O)OC 906532011 582656829 /nfs/dbraw/zinc/65/68/29/582656829.db2.gz VXOBBNDMFCRBSJ-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)CCC(N)=O 906564264 582657487 /nfs/dbraw/zinc/65/74/87/582657487.db2.gz BCZFUSVRGUXHOP-ZETCQYMHSA-N 0 0 197.238 0.012 20 30 ACEDRN C=C1CCN(C(=O)CCC(N)=O)CC1 906580167 582657520 /nfs/dbraw/zinc/65/75/20/582657520.db2.gz KJFGNENEGLXIJR-UHFFFAOYSA-N 0 0 196.250 0.431 20 30 ACEDRN COC(=O)CC(=O)N(C)[C@@H](C)CC#N 906567557 582657584 /nfs/dbraw/zinc/65/75/84/582657584.db2.gz WWACKMYRWBVPRE-ZETCQYMHSA-N 0 0 198.222 0.310 20 30 ACEDRN C=C1CCN(C(=O)CC(=O)OC)CC1 906580499 582657627 /nfs/dbraw/zinc/65/76/27/582657627.db2.gz ORLLBMANTZWUHT-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN COC(=O)CC(=O)NCCCCC#N 906570230 582657705 /nfs/dbraw/zinc/65/77/05/582657705.db2.gz VRONUORUXQZCOU-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)CCC(N)=O 906564262 582657747 /nfs/dbraw/zinc/65/77/47/582657747.db2.gz BCZFUSVRGUXHOP-SSDOTTSWSA-N 0 0 197.238 0.012 20 30 ACEDRN C=CCN(C(=O)CC(=O)OC)C(C)C 906568025 582657920 /nfs/dbraw/zinc/65/79/20/582657920.db2.gz QZELLIGTPWCSHB-UHFFFAOYSA-N 0 0 199.250 0.973 20 30 ACEDRN COC(=O)CC(=O)N(C)[C@H](C)CC#N 906567553 582657983 /nfs/dbraw/zinc/65/79/83/582657983.db2.gz WWACKMYRWBVPRE-SSDOTTSWSA-N 0 0 198.222 0.310 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CCC(N)=O 906724057 582658191 /nfs/dbraw/zinc/65/81/91/582658191.db2.gz FIONEBQODIJCBC-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN C#CC(C)(C)NC(=O)CC(=O)OC 906685266 582658212 /nfs/dbraw/zinc/65/82/12/582658212.db2.gz IKMFCORCGUDDRM-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCCNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 906690139 582658216 /nfs/dbraw/zinc/65/82/16/582658216.db2.gz FBPQBPIYDHBQAW-SZEHBUNVSA-N 0 0 191.230 0.351 20 30 ACEDRN C=CC[C@H](C)NC(=O)CCC(N)=O 906724058 582658300 /nfs/dbraw/zinc/65/83/00/582658300.db2.gz FIONEBQODIJCBC-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN C#CCCCNC(=O)CC(=O)OC 906830700 582658307 /nfs/dbraw/zinc/65/83/07/582658307.db2.gz UWOLBIUYEMJPSA-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C=CC[C@H](C)NC(=O)CC(=O)OC 906725977 582658358 /nfs/dbraw/zinc/65/83/58/582658358.db2.gz XKHIXWCBMDNNPX-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN C=C(Cl)CNC(=O)CCC(N)=O 906743705 582658364 /nfs/dbraw/zinc/65/83/64/582658364.db2.gz WMHWIVUIFJJUQB-UHFFFAOYSA-N 0 0 190.630 0.121 20 30 ACEDRN C#CCCNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 906690141 582658381 /nfs/dbraw/zinc/65/83/81/582658381.db2.gz FBPQBPIYDHBQAW-UJNFCWOMSA-N 0 0 191.230 0.351 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC(=O)OC 906965599 582658404 /nfs/dbraw/zinc/65/84/04/582658404.db2.gz QOTAQOQHZILIEB-ZCFIWIBFSA-N 0 0 171.196 0.240 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CC(=O)OC 906725976 582658413 /nfs/dbraw/zinc/65/84/13/582658413.db2.gz XKHIXWCBMDNNPX-SSDOTTSWSA-N 0 0 185.223 0.630 20 30 ACEDRN COC(=O)CC(=O)N[C@@H](C#N)C(C)C 906624291 582658448 /nfs/dbraw/zinc/65/84/48/582658448.db2.gz FWOQCLYDBWKVAV-ZETCQYMHSA-N 0 0 198.222 0.214 20 30 ACEDRN C=C(Cl)CNC(=O)CC(=O)OC 906743767 582658534 /nfs/dbraw/zinc/65/85/34/582658534.db2.gz XPCBEIUUSSTZTD-UHFFFAOYSA-N 0 0 191.614 0.418 20 30 ACEDRN C=C[C@H](C)NC(=O)CC(=O)OC 906965598 582658615 /nfs/dbraw/zinc/65/86/15/582658615.db2.gz QOTAQOQHZILIEB-LURJTMIESA-N 0 0 171.196 0.240 20 30 ACEDRN COC(=O)CC(=O)N[C@H](C#N)C(C)C 906624285 582658618 /nfs/dbraw/zinc/65/86/18/582658618.db2.gz FWOQCLYDBWKVAV-SSDOTTSWSA-N 0 0 198.222 0.214 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 906963180 582658671 /nfs/dbraw/zinc/65/86/71/582658671.db2.gz HXSOSFPCIZNQCU-ZRUAGYDASA-N 0 0 193.246 0.902 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 906963178 582658738 /nfs/dbraw/zinc/65/87/38/582658738.db2.gz HXSOSFPCIZNQCU-MVHNUAHISA-N 0 0 193.246 0.902 20 30 ACEDRN COC(=O)CC(=O)NCC(C)(C)C#N 907296541 582658998 /nfs/dbraw/zinc/65/89/98/582658998.db2.gz SVQQPZDFMWXOEZ-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN CCCCCCCNS(N)(=O)=O 149322573 582659281 /nfs/dbraw/zinc/65/92/81/582659281.db2.gz NTMLEVWSLYGABB-UHFFFAOYSA-N 0 0 194.300 0.750 20 30 ACEDRN CC#CCNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907165462 582659478 /nfs/dbraw/zinc/65/94/78/582659478.db2.gz OZPQSPNGVXHHPZ-UJNFCWOMSA-N 0 0 191.230 0.351 20 30 ACEDRN C#CCCCCNC(=O)CCC(N)=O 906971425 582659203 /nfs/dbraw/zinc/65/92/03/582659203.db2.gz LVAKQOHAJUXVRN-UHFFFAOYSA-N 0 0 196.250 0.172 20 30 ACEDRN C=CCOCCNC(=O)CC1COC1 907272588 582659341 /nfs/dbraw/zinc/65/93/41/582659341.db2.gz ZYXPNRMLKJLBMZ-UHFFFAOYSA-N 0 0 199.250 0.342 20 30 ACEDRN C=C(C)CN(C)C(=O)CCC(N)=O 907241899 582659345 /nfs/dbraw/zinc/65/93/45/582659345.db2.gz HODZLWXFQZFJFX-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN C#CCCCCNC(=O)CC(=O)OC 906972388 582659409 /nfs/dbraw/zinc/65/94/09/582659409.db2.gz VDXXKXRLBHFLHI-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C=CCN(C(=O)CC(=O)OC)C1CC1 907212379 582659455 /nfs/dbraw/zinc/65/94/55/582659455.db2.gz RNUZGLCSJZMIMS-UHFFFAOYSA-N 0 0 197.234 0.727 20 30 ACEDRN C=CCN(C(=O)CCC(N)=O)C1CC1 907213421 582659523 /nfs/dbraw/zinc/65/95/23/582659523.db2.gz YRCMLRLMDZRGGB-UHFFFAOYSA-N 0 0 196.250 0.429 20 30 ACEDRN C=CCCCCNC(=O)CCC(N)=O 907447481 582659878 /nfs/dbraw/zinc/65/98/78/582659878.db2.gz URKFBBWBEVLONM-UHFFFAOYSA-N 0 0 198.266 0.724 20 30 ACEDRN C#CCN(C(=O)CC(=O)OC)C1CC1 907400255 582659899 /nfs/dbraw/zinc/65/98/99/582659899.db2.gz LHKHAVZXLFXSGI-UHFFFAOYSA-N 0 0 195.218 0.174 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)NCCCC#N 907322277 582659926 /nfs/dbraw/zinc/65/99/26/582659926.db2.gz XJCHEZOHHJRULG-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CC(=O)OC 907390367 582659930 /nfs/dbraw/zinc/65/99/30/582659930.db2.gz YARIMUCSAZWIDT-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](C)[C@@H](O)CC 907463145 582659979 /nfs/dbraw/zinc/65/99/79/582659979.db2.gz QGLYNOOPMZYNQG-CIUDSAMLSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)NCCCC#N 907322275 582660012 /nfs/dbraw/zinc/66/00/12/582660012.db2.gz XJCHEZOHHJRULG-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](C)[C@H](O)CC 907463146 582660051 /nfs/dbraw/zinc/66/00/51/582660051.db2.gz QGLYNOOPMZYNQG-HRDYMLBCSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](C)[C@H](O)CC 907463148 582660054 /nfs/dbraw/zinc/66/00/54/582660054.db2.gz QGLYNOOPMZYNQG-XHNCKOQMSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](C)[C@@H](O)CC 907463147 582660070 /nfs/dbraw/zinc/66/00/70/582660070.db2.gz QGLYNOOPMZYNQG-VGMNWLOBSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CCC(N)=O 907388100 582660096 /nfs/dbraw/zinc/66/00/96/582660096.db2.gz MTHVBOPHAKMRTR-ZETCQYMHSA-N 0 0 197.238 0.060 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CCC(N)=O 907388098 582659985 /nfs/dbraw/zinc/65/99/85/582659985.db2.gz MTHVBOPHAKMRTR-SSDOTTSWSA-N 0 0 197.238 0.060 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)NCCCC#N 907322274 582660383 /nfs/dbraw/zinc/66/03/83/582660383.db2.gz XJCHEZOHHJRULG-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CC(=O)OC 907390366 582660455 /nfs/dbraw/zinc/66/04/55/582660455.db2.gz YARIMUCSAZWIDT-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)NCCCC#N 907322268 582660473 /nfs/dbraw/zinc/66/04/73/582660473.db2.gz XJCHEZOHHJRULG-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCN(C)C(=O)CC(=O)OC 907518861 582660707 /nfs/dbraw/zinc/66/07/07/582660707.db2.gz RDCHTBKFBOZDMZ-UHFFFAOYSA-N 0 0 171.196 0.194 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)[C@H](O)CC 907493008 582660740 /nfs/dbraw/zinc/66/07/40/582660740.db2.gz TYZOUCZZLBQGNX-XHNCKOQMSA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907519253 582660768 /nfs/dbraw/zinc/66/07/68/582660768.db2.gz VEDSDXCAGZAKHU-SZEHBUNVSA-N 0 0 193.246 0.856 20 30 ACEDRN C=C(C)CNC(=O)CC1COC1 907521093 582660795 /nfs/dbraw/zinc/66/07/95/582660795.db2.gz RNNGGMNJGUPIIU-UHFFFAOYSA-N 0 0 169.224 0.715 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)[C@@H](O)CC 907493009 582660811 /nfs/dbraw/zinc/66/08/11/582660811.db2.gz TYZOUCZZLBQGNX-YIZRAAEISA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCN(C)C(=O)c1cnc(C)n1C 907518878 582660826 /nfs/dbraw/zinc/66/08/26/582660826.db2.gz RMGAGDZHKBYFFQ-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907491049 582660836 /nfs/dbraw/zinc/66/08/36/582660836.db2.gz IAGUZHIYVLEMTE-ZRUAGYDASA-N 0 0 191.230 0.349 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907521366 582660850 /nfs/dbraw/zinc/66/08/50/582660850.db2.gz ZEAMXFLVTSYOGF-UJNFCWOMSA-N 0 0 193.246 0.904 20 30 ACEDRN C=C(C)CNC(=O)CC(=O)OC 907521121 582660961 /nfs/dbraw/zinc/66/09/61/582660961.db2.gz RWEHUPTWQPQDMU-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN C=CCN(C)C(=O)Cc1cnc[nH]1 907518522 582660969 /nfs/dbraw/zinc/66/09/69/582660969.db2.gz MNGWAPZDBQOJTL-UHFFFAOYSA-N 0 0 179.223 0.597 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907491047 582660988 /nfs/dbraw/zinc/66/09/88/582660988.db2.gz IAGUZHIYVLEMTE-MVHNUAHISA-N 0 0 191.230 0.349 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnc(C)n1C 907493112 582660996 /nfs/dbraw/zinc/66/09/96/582660996.db2.gz VFPRDMJHSKYHQO-SSDOTTSWSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnc(C)n1C 907493113 582661008 /nfs/dbraw/zinc/66/10/08/582661008.db2.gz VFPRDMJHSKYHQO-ZETCQYMHSA-N 0 0 191.234 0.480 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907521365 582661084 /nfs/dbraw/zinc/66/10/84/582661084.db2.gz ZEAMXFLVTSYOGF-SZEHBUNVSA-N 0 0 193.246 0.904 20 30 ACEDRN C=CCN(C)C(=O)CC1COC1 907519245 582661111 /nfs/dbraw/zinc/66/11/11/582661111.db2.gz UYBPIEJOJOHHRJ-UHFFFAOYSA-N 0 0 169.224 0.667 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)[C@@H](O)CC 907493003 582661166 /nfs/dbraw/zinc/66/11/66/582661166.db2.gz TYZOUCZZLBQGNX-CIUDSAMLSA-N 0 0 183.251 0.531 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)[C@H](O)CC 907493004 582661182 /nfs/dbraw/zinc/66/11/82/582661182.db2.gz TYZOUCZZLBQGNX-DJLDLDEBSA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907519254 582661228 /nfs/dbraw/zinc/66/12/28/582661228.db2.gz VEDSDXCAGZAKHU-UJNFCWOMSA-N 0 0 193.246 0.856 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H]1C[C@@H]1C(N)=O 907635044 582661638 /nfs/dbraw/zinc/66/16/38/582661638.db2.gz GUWWMGQLSNRFFK-JGVFFNPUSA-N 0 0 196.250 0.142 20 30 ACEDRN C=CCCN(C)C(=O)Cc1cnc[nH]1 907636470 582661946 /nfs/dbraw/zinc/66/19/46/582661946.db2.gz QEQMSYFAHXSKQN-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C=CCCN(C)C(=O)CCC(N)=O 907636450 582662003 /nfs/dbraw/zinc/66/20/03/582662003.db2.gz PVNGSIGTBSYJQY-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN C=CCCN(C)C(=O)CC(=O)OC 907640111 582662132 /nfs/dbraw/zinc/66/21/32/582662132.db2.gz PMZHRZHAQSIKGH-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN C=CCNC(=O)c1ccnn1CC 196682743 582663342 /nfs/dbraw/zinc/66/33/42/582663342.db2.gz NNRULLYNOBZDFO-UHFFFAOYSA-N 0 0 179.223 0.819 20 30 ACEDRN N#Cc1nccc(N2CC[C@@H](F)C2)n1 594583597 582664872 /nfs/dbraw/zinc/66/48/72/582664872.db2.gz YMCOZSMPIPEPRY-SSDOTTSWSA-N 0 0 192.197 0.896 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCC1(C)CC1 826629635 582664996 /nfs/dbraw/zinc/66/49/96/582664996.db2.gz AAPREEXAXLCVDC-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN N#Cc1nccc(N2CC[C@H](F)C2)n1 594583598 582665015 /nfs/dbraw/zinc/66/50/15/582665015.db2.gz YMCOZSMPIPEPRY-ZETCQYMHSA-N 0 0 192.197 0.896 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN(C)[C@H](C)CO 842541655 582666100 /nfs/dbraw/zinc/66/61/00/582666100.db2.gz TWHSCXKWZDCQLT-HLTSFMKQSA-N 0 0 170.256 0.941 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCC1(C)CC1 826629636 582665154 /nfs/dbraw/zinc/66/51/54/582665154.db2.gz AAPREEXAXLCVDC-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN N#Cc1nccc(N2CC(F)C2)n1 594570714 582665253 /nfs/dbraw/zinc/66/52/53/582665253.db2.gz URCZNDLMLQMFAS-UHFFFAOYSA-N 0 0 178.170 0.506 20 30 ACEDRN C[C@@H](CO)N(C)N=C[C@H]1C[C@H]1C 842541656 582665705 /nfs/dbraw/zinc/66/57/05/582665705.db2.gz TWHSCXKWZDCQLT-HRDYMLBCSA-N 0 0 170.256 0.941 20 30 ACEDRN C[C@H](CO)N(C)N=C1CCOC1 842541459 582665882 /nfs/dbraw/zinc/66/58/82/582665882.db2.gz SCNOJMZUUYGVMO-SSDOTTSWSA-N 0 0 172.228 0.075 20 30 ACEDRN CCN(CCO)N=Cc1cncn1C 842537677 582665893 /nfs/dbraw/zinc/66/58/93/582665893.db2.gz AUOGJGZMCCHKFF-UHFFFAOYSA-N 0 0 196.254 0.068 20 30 ACEDRN C[C@H]1CC(=NN(C)[C@@H](C)CO)CN1C 842541878 582665905 /nfs/dbraw/zinc/66/59/05/582665905.db2.gz LULQLHNSSNCUHA-IUCAKERBSA-N 0 0 199.298 0.379 20 30 ACEDRN CCN(CCO)N=C1CCO[C@@H]1C 842537678 582665917 /nfs/dbraw/zinc/66/59/17/582665917.db2.gz AURLHHLGCJGRMH-MRVPVSSYSA-N 0 0 186.255 0.465 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1nccs1 842542033 582665982 /nfs/dbraw/zinc/66/59/82/582665982.db2.gz XMKZVJALSYXUET-SSDOTTSWSA-N 0 0 199.279 0.790 20 30 ACEDRN CCN(CCO)N=C1CCO[C@H]1C 842537683 582666004 /nfs/dbraw/zinc/66/60/04/582666004.db2.gz AURLHHLGCJGRMH-QMMMGPOBSA-N 0 0 186.255 0.465 20 30 ACEDRN C[C@@H](CO)N(C)N=C[C@@H]1C[C@H]1C 842541658 582666009 /nfs/dbraw/zinc/66/60/09/582666009.db2.gz TWHSCXKWZDCQLT-VGMNWLOBSA-N 0 0 170.256 0.941 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cn(C)cn1 842540143 582666012 /nfs/dbraw/zinc/66/60/12/582666012.db2.gz GWVBBKIBDWFNGP-QMMMGPOBSA-N 0 0 196.254 0.067 20 30 ACEDRN C[C@@H]1CC(=NN(C)[C@H](C)CO)CN1C 842541879 582666019 /nfs/dbraw/zinc/66/60/19/582666019.db2.gz LULQLHNSSNCUHA-RKDXNWHRSA-N 0 0 199.298 0.379 20 30 ACEDRN CCN(CCO)N=Cc1cc[nH]n1 842537828 582666031 /nfs/dbraw/zinc/66/60/31/582666031.db2.gz DIZSEXGVRHMLET-UHFFFAOYSA-N 0 0 182.227 0.058 20 30 ACEDRN C[C@@H](CO)N(C)N=C1CCOC1 842541462 582666036 /nfs/dbraw/zinc/66/60/36/582666036.db2.gz SCNOJMZUUYGVMO-ZETCQYMHSA-N 0 0 172.228 0.075 20 30 ACEDRN C#CCSc1n[nH]c(=O)n1CC=C 220409215 582666040 /nfs/dbraw/zinc/66/60/40/582666040.db2.gz ZBZNDZBXIGZKTQ-UHFFFAOYSA-N 0 0 195.247 0.483 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cncs1 842541518 582666060 /nfs/dbraw/zinc/66/60/60/582666060.db2.gz IMRGSMCDXZUUPW-ZETCQYMHSA-N 0 0 199.279 0.790 20 30 ACEDRN CCN(CCO)N=Cc1cccn1C 842534493 582666071 /nfs/dbraw/zinc/66/60/71/582666071.db2.gz PBPCPRWYPAUIRQ-UHFFFAOYSA-N 0 0 195.266 0.673 20 30 ACEDRN CCC(COC)=NN(C)[C@H](C)CO 842539854 582666075 /nfs/dbraw/zinc/66/60/75/582666075.db2.gz FIBDPGGXKXREPV-MRVPVSSYSA-N 0 0 188.271 0.711 20 30 ACEDRN CCC(COC)=NN(C)[C@@H](C)CO 842539855 582666092 /nfs/dbraw/zinc/66/60/92/582666092.db2.gz FIBDPGGXKXREPV-QMMMGPOBSA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN(C)[C@H](C)CO 842541657 582666108 /nfs/dbraw/zinc/66/61/08/582666108.db2.gz TWHSCXKWZDCQLT-IWSPIJDZSA-N 0 0 170.256 0.941 20 30 ACEDRN C[C@H]1CC(=NN(C)[C@H](C)CO)CN1C 842541876 582666220 /nfs/dbraw/zinc/66/62/20/582666220.db2.gz LULQLHNSSNCUHA-DTWKUNHWSA-N 0 0 199.298 0.379 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cn(C)cn1 842540142 582666236 /nfs/dbraw/zinc/66/62/36/582666236.db2.gz GWVBBKIBDWFNGP-MRVPVSSYSA-N 0 0 196.254 0.067 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cncs1 842541517 582666475 /nfs/dbraw/zinc/66/64/75/582666475.db2.gz IMRGSMCDXZUUPW-SSDOTTSWSA-N 0 0 199.279 0.790 20 30 ACEDRN C[C@@H](CO)N(C)N=C1C[C@@H](C)N(C)C1 842541874 582666490 /nfs/dbraw/zinc/66/64/90/582666490.db2.gz LULQLHNSSNCUHA-BDAKNGLRSA-N 0 0 199.298 0.379 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1nccs1 842542035 582666501 /nfs/dbraw/zinc/66/65/01/582666501.db2.gz XMKZVJALSYXUET-ZETCQYMHSA-N 0 0 199.279 0.790 20 30 ACEDRN CCN(CCO)N=Cc1cc[nH]c1 842538823 582666519 /nfs/dbraw/zinc/66/65/19/582666519.db2.gz MZMKLWZJUXUCDX-UHFFFAOYSA-N 0 0 181.239 0.663 20 30 ACEDRN C#CCCCC(=O)N1C[C@H](C)[C@H](O)C1 760487793 582667239 /nfs/dbraw/zinc/66/72/39/582667239.db2.gz VYJKJAHQEJSUGZ-VHSXEESVSA-N 0 0 195.262 0.629 20 30 ACEDRN CC#CCCOC(=O)[C@H](C)NC(C)=O 760286813 582667278 /nfs/dbraw/zinc/66/72/78/582667278.db2.gz ADFLNPRTSCSTFM-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCCCC(=O)N1C[C@@H](O)[C@H](C)C1 760487784 582667449 /nfs/dbraw/zinc/66/74/49/582667449.db2.gz VYJKJAHQEJSUGZ-NXEZZACHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCCCC(=O)N1C[C@H](C)[C@@H](O)C1 760487792 582667488 /nfs/dbraw/zinc/66/74/88/582667488.db2.gz VYJKJAHQEJSUGZ-UWVGGRQHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCCCC(=O)N1C[C@@H](C)[C@@H](O)C1 760487797 582667492 /nfs/dbraw/zinc/66/74/92/582667492.db2.gz VYJKJAHQEJSUGZ-ZJUUUORDSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCCCCC(=O)NC[C@H](C)O 222840913 582667802 /nfs/dbraw/zinc/66/78/02/582667802.db2.gz PCKIUYIHBAFSEV-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(CC)OCC 831455177 582668279 /nfs/dbraw/zinc/66/82/79/582668279.db2.gz VKZJRQXNPACKED-SECBINFHSA-N 0 0 199.250 0.825 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(CC)OCC 831455179 582668284 /nfs/dbraw/zinc/66/82/84/582668284.db2.gz VKZJRQXNPACKED-VIFPVBQESA-N 0 0 199.250 0.825 20 30 ACEDRN COC(=O)C#Cc1cncnc1 135335661 582668606 /nfs/dbraw/zinc/66/86/06/582668606.db2.gz MHGGYEFNEPBZFF-UHFFFAOYSA-N 0 0 162.148 0.001 20 30 ACEDRN CCn1ccnc1C#CC(=O)OC 135336416 582668738 /nfs/dbraw/zinc/66/87/38/582668738.db2.gz MCGQYLKWJYBSOG-UHFFFAOYSA-N 0 0 178.191 0.428 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NCCOCC 788027235 582668809 /nfs/dbraw/zinc/66/88/09/582668809.db2.gz URDZGFCJVDZFEY-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN CCOC(=O)C#Cc1nccn1CC 135336388 582668849 /nfs/dbraw/zinc/66/88/49/582668849.db2.gz FYZUWYJYCFDDCM-UHFFFAOYSA-N 0 0 192.218 0.818 20 30 ACEDRN CC[C@@]1(C#N)CCS(=O)(=O)C1 134607863 582668853 /nfs/dbraw/zinc/66/88/53/582668853.db2.gz SIHSLJLHOJBEIE-ZETCQYMHSA-N 0 0 173.237 0.725 20 30 ACEDRN COC(=O)C#Cc1ccnc(C)c1 135333845 582668938 /nfs/dbraw/zinc/66/89/38/582668938.db2.gz CMWQQTFAKHRNNC-UHFFFAOYSA-N 0 0 175.187 0.915 20 30 ACEDRN CCOC(=O)C#Cc1ccnn1C 135336225 582669170 /nfs/dbraw/zinc/66/91/70/582669170.db2.gz SHCRATGMYVLJRO-UHFFFAOYSA-N 0 0 178.191 0.335 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NCCOCC 788027234 582669230 /nfs/dbraw/zinc/66/92/30/582669230.db2.gz URDZGFCJVDZFEY-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN CCOC(=O)C#Cc1cnn(CC)c1 135336057 582669281 /nfs/dbraw/zinc/66/92/81/582669281.db2.gz BSGKUWBKGVYIIZ-UHFFFAOYSA-N 0 0 192.218 0.818 20 30 ACEDRN N#CCCNC(=O)c1ncc[nH]1 834652081 582669856 /nfs/dbraw/zinc/66/98/56/582669856.db2.gz JEKZUPUCCPCPFH-UHFFFAOYSA-N 0 0 164.168 0.053 20 30 ACEDRN CC(C)ON=Cc1cn(C)[nH]c1=O 834999872 582670436 /nfs/dbraw/zinc/67/04/36/582670436.db2.gz FLVKXIFSHAEGRT-UHFFFAOYSA-N 0 0 183.211 0.885 20 30 ACEDRN C=CCON=Cc1cncn1C 835013356 582671523 /nfs/dbraw/zinc/67/15/23/582671523.db2.gz QYDVALBUQZBLQX-UHFFFAOYSA-N 0 0 165.196 0.957 20 30 ACEDRN C#CCNN=C1C[N@H+](C(C)C)C[C@@H]1C 835007857 582670651 /nfs/dbraw/zinc/67/06/51/582670651.db2.gz JFEFANDDFBDWDA-JTQLQIEISA-N 0 0 193.294 0.925 20 30 ACEDRN C#CCNN=C(C)c1cnoc1C 835008628 582670723 /nfs/dbraw/zinc/67/07/23/582670723.db2.gz IQZCQLLBIQFJJG-UHFFFAOYSA-N 0 0 177.207 0.930 20 30 ACEDRN C#CCNN=C(CC)COC 835007902 582670724 /nfs/dbraw/zinc/67/07/24/582670724.db2.gz KCYIBXLIVFZYOC-UHFFFAOYSA-N 0 0 154.213 0.622 20 30 ACEDRN C#CCNN=Cc1c(C)n[nH]c1C 835007986 582670760 /nfs/dbraw/zinc/67/07/60/582670760.db2.gz MLSDDZZWWAZWBM-UHFFFAOYSA-N 0 0 176.223 0.583 20 30 ACEDRN C#CCNN=C1C[N@H+](C(C)C)C[C@H]1C 835007859 582670832 /nfs/dbraw/zinc/67/08/32/582670832.db2.gz JFEFANDDFBDWDA-SNVBAGLBSA-N 0 0 193.294 0.925 20 30 ACEDRN C#CCNN=C(CC)c1cnn(C)c1 835008255 582670930 /nfs/dbraw/zinc/67/09/30/582670930.db2.gz UGWJYJGPDGFADJ-UHFFFAOYSA-N 0 0 190.250 0.757 20 30 ACEDRN C#CCNN=Cc1nccn1CC 835008253 582671015 /nfs/dbraw/zinc/67/10/15/582671015.db2.gz UGECWCPHEDLSFV-UHFFFAOYSA-N 0 0 176.223 0.460 20 30 ACEDRN C#CCNN=C(C)[C@H]1CCCO1 835008755 582671106 /nfs/dbraw/zinc/67/11/06/582671106.db2.gz NWVXIEVXKXPMGM-SECBINFHSA-N 0 0 166.224 0.764 20 30 ACEDRN C#CCNN=Cc1n[nH]cc1C 835009305 582671107 /nfs/dbraw/zinc/67/11/07/582671107.db2.gz ZNNSFROBDHIZRG-UHFFFAOYSA-N 0 0 162.196 0.275 20 30 ACEDRN C#CCNN=C(C)c1cnn(C)c1C 835009033 582671159 /nfs/dbraw/zinc/67/11/59/582671159.db2.gz TUHNDXOGYXABMP-UHFFFAOYSA-N 0 0 190.250 0.675 20 30 ACEDRN C#CCNN=C(C)c1csnn1 835009302 582671175 /nfs/dbraw/zinc/67/11/75/582671175.db2.gz ZGAQUUUXUGGNIK-UHFFFAOYSA-N 0 0 180.236 0.485 20 30 ACEDRN C#CCNN=C(C)c1cc(C)n(C)n1 835008699 582671222 /nfs/dbraw/zinc/67/12/22/582671222.db2.gz LJCDZGUTTDWGIC-UHFFFAOYSA-N 0 0 190.250 0.675 20 30 ACEDRN C#CCNN=C1CCOC1(C)C 835008719 582671328 /nfs/dbraw/zinc/67/13/28/582671328.db2.gz MKRIDUXLKGQWLN-UHFFFAOYSA-N 0 0 166.224 0.764 20 30 ACEDRN C#CCNN=C1CCn2ccnc21 835008832 582671383 /nfs/dbraw/zinc/67/13/83/582671383.db2.gz PAJXYSORBNZWPI-UHFFFAOYSA-N 0 0 174.207 0.214 20 30 ACEDRN C#CCNN=C(C)[C@@H]1CCCO1 835008758 582671433 /nfs/dbraw/zinc/67/14/33/582671433.db2.gz NWVXIEVXKXPMGM-VIFPVBQESA-N 0 0 166.224 0.764 20 30 ACEDRN C=CCON=Cc1cn(C)[nH]c1=O 835014530 582671462 /nfs/dbraw/zinc/67/14/62/582671462.db2.gz ILQBLRLFODULEB-UHFFFAOYSA-N 0 0 181.195 0.662 20 30 ACEDRN CC(C)(C[NH2+]CCC#N)CC(=O)[O-] 1590757862 990558836 /nfs/dbraw/zinc/55/88/36/990558836.db2.gz XFBFNTJPQAUOAK-UHFFFAOYSA-N 0 0 184.239 0.991 20 30 ACEDRN C#CCNN=C(C)c1cc[nH]n1 835008780 582671557 /nfs/dbraw/zinc/67/15/57/582671557.db2.gz OQIQAJXBDWQJLS-UHFFFAOYSA-N 0 0 162.196 0.357 20 30 ACEDRN C#CCNN=Cc1cn(C(C)C)nn1 835009038 582671560 /nfs/dbraw/zinc/67/15/60/582671560.db2.gz TUMDPZFJOGHDPD-UHFFFAOYSA-N 0 0 191.238 0.416 20 30 ACEDRN C#CCOC(=O)/C=C\[C@H]1CCOC1 835079234 582671871 /nfs/dbraw/zinc/67/18/71/582671871.db2.gz ZQFIEJNQMYSDLN-TYRPZCRBSA-N 0 0 180.203 0.756 20 30 ACEDRN C#CCOC(=O)[C@@H](CCC)OC 835078531 582671877 /nfs/dbraw/zinc/67/18/77/582671877.db2.gz MTBXXMPIWMWUFU-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCC(F)F 835092649 582671911 /nfs/dbraw/zinc/67/19/11/582671911.db2.gz VLXIFIXITSUVRU-ZCFIWIBFSA-N 0 0 192.161 0.833 20 30 ACEDRN C#CCOC(=O)/C=C/[C@H]1CCOC1 835079232 582671979 /nfs/dbraw/zinc/67/19/79/582671979.db2.gz ZQFIEJNQMYSDLN-NWALNABHSA-N 0 0 180.203 0.756 20 30 ACEDRN C#CCOC(=O)/C=C/[C@@H]1CCOC1 835079223 582672005 /nfs/dbraw/zinc/67/20/05/582672005.db2.gz ZQFIEJNQMYSDLN-CDAZIORVSA-N 0 0 180.203 0.756 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cnc(C)[nH]1 754389688 582672027 /nfs/dbraw/zinc/67/20/27/582672027.db2.gz GSGNXMIAROTHBG-MRVPVSSYSA-N 0 0 191.234 0.860 20 30 ACEDRN CC1(C)OCC[C@H]1NN=C1CCOC1 835017037 582672034 /nfs/dbraw/zinc/67/20/34/582672034.db2.gz JSIZCGIHQOUGNC-SECBINFHSA-N 0 0 198.266 0.920 20 30 ACEDRN CC1(C)OCC[C@@H]1NN=C1CCOC1 835017039 582672037 /nfs/dbraw/zinc/67/20/37/582672037.db2.gz JSIZCGIHQOUGNC-VIFPVBQESA-N 0 0 198.266 0.920 20 30 ACEDRN C#CCOC(=O)CCCNC(=O)OC 730921754 582672041 /nfs/dbraw/zinc/67/20/41/582672041.db2.gz DLKDDUIOGDBFAD-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cnc(C)[nH]1 754389690 582672042 /nfs/dbraw/zinc/67/20/42/582672042.db2.gz GSGNXMIAROTHBG-QMMMGPOBSA-N 0 0 191.234 0.860 20 30 ACEDRN C#CCCOC(=O)CCNC(=O)OC 730921636 582672046 /nfs/dbraw/zinc/67/20/46/582672046.db2.gz CCYIGFUKNZQOJC-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#CCOC(=O)c1ccc(C#N)cn1 730895658 582672060 /nfs/dbraw/zinc/67/20/60/582672060.db2.gz NLDLDXWKMQLHJD-UHFFFAOYSA-N 0 0 186.170 0.743 20 30 ACEDRN N#CCCCCOC(=O)[C@H](O)C1CC1 730879707 582672073 /nfs/dbraw/zinc/67/20/73/582672073.db2.gz QMEXQIQKBQTRGB-SECBINFHSA-N 0 0 197.234 0.994 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC(F)F 835092648 582672083 /nfs/dbraw/zinc/67/20/83/582672083.db2.gz VLXIFIXITSUVRU-LURJTMIESA-N 0 0 192.161 0.833 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCO[C@H]1C=C 835078527 582672107 /nfs/dbraw/zinc/67/21/07/582672107.db2.gz MODFVKXPTLLCJV-BDAKNGLRSA-N 0 0 180.203 0.754 20 30 ACEDRN C=CCON=C1CCOC1 835016335 582672170 /nfs/dbraw/zinc/67/21/70/582672170.db2.gz UGFORQFDUTXBKS-UHFFFAOYSA-N 0 0 141.170 0.965 20 30 ACEDRN C#CCOC(=O)[C@H](CCC)OC 835078532 582672289 /nfs/dbraw/zinc/67/22/89/582672289.db2.gz MTBXXMPIWMWUFU-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCOC(=O)/C=C\[C@@H]1CCOC1 835079237 582672305 /nfs/dbraw/zinc/67/23/05/582672305.db2.gz ZQFIEJNQMYSDLN-ZBJFTSOASA-N 0 0 180.203 0.756 20 30 ACEDRN N#CCCCCOC(=O)[C@@H](O)C1CC1 730879708 582672333 /nfs/dbraw/zinc/67/23/33/582672333.db2.gz QMEXQIQKBQTRGB-VIFPVBQESA-N 0 0 197.234 0.994 20 30 ACEDRN C#CCN(C)C(=O)Nc1cnn(C)c1 788030476 582672336 /nfs/dbraw/zinc/67/23/36/582672336.db2.gz VWIKAAIXKZUHFH-UHFFFAOYSA-N 0 0 192.222 0.517 20 30 ACEDRN N#Cc1ccc(C(=O)OCCO)nc1 730895402 582672347 /nfs/dbraw/zinc/67/23/47/582672347.db2.gz KJDRZDKINFEINI-UHFFFAOYSA-N 0 0 192.174 0.102 20 30 ACEDRN C#CCNC(=O)N(CC)CCOCC 730905550 582672362 /nfs/dbraw/zinc/67/23/62/582672362.db2.gz UZVKUVZFIRDUGI-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C(=NOC[C@H]1CCOC1)c1c[nH]cn1 788037495 582673744 /nfs/dbraw/zinc/67/37/44/582673744.db2.gz WBOYRZPONPQUEL-QMMMGPOBSA-N 0 0 195.222 0.797 20 30 ACEDRN CC(C)CC(=O)OCC(=O)NCC#N 731235550 582672523 /nfs/dbraw/zinc/67/25/23/582672523.db2.gz FJDHSWAQVUDETN-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN CC(C)(C)C(=O)OCC(=O)NCC#N 731241805 582672566 /nfs/dbraw/zinc/67/25/66/582672566.db2.gz GXHHTLMVZPDWCJ-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN c1cnc(N=NCc2ncc[nH]2)cn1 731150931 582672620 /nfs/dbraw/zinc/67/26/20/582672620.db2.gz GRRJTQYJFVWHIN-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C/C=C/C(=O)N(CC#N)CC(=O)OC 737860511 582672691 /nfs/dbraw/zinc/67/26/91/582672691.db2.gz UDGUMSDXRBDGCC-ONEGZZNKSA-N 0 0 196.206 0.088 20 30 ACEDRN CC[C@@H](C)C(=O)OCC(=O)NCC#N 731237539 582672760 /nfs/dbraw/zinc/67/27/60/582672760.db2.gz KSIBCEUHPXVIFY-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN C/C=C\C(=O)N(CC#N)CC(=O)OC 737860502 582672813 /nfs/dbraw/zinc/67/28/13/582672813.db2.gz UDGUMSDXRBDGCC-ARJAWSKDSA-N 0 0 196.206 0.088 20 30 ACEDRN C#CCN(CCCO)CC(F)(F)F 731214055 582672806 /nfs/dbraw/zinc/67/28/06/582672806.db2.gz VYKOVPFATBSRFD-UHFFFAOYSA-N 0 0 195.184 0.866 20 30 ACEDRN c1cnc(N=NCc2ncc[nH]2)nc1 731150804 582672837 /nfs/dbraw/zinc/67/28/37/582672837.db2.gz FVPKKVVUTUEYQU-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C#CCNC(=O)NCc1cccnc1 754567985 582672847 /nfs/dbraw/zinc/67/28/47/582672847.db2.gz MRLDHBQXAJPPCF-UHFFFAOYSA-N 0 0 189.218 0.514 20 30 ACEDRN C#CCNC(=O)NCCOCC1CC1 731042517 582672909 /nfs/dbraw/zinc/67/29/09/582672909.db2.gz XJXFKWQVVHVXRE-UHFFFAOYSA-N 0 0 196.250 0.345 20 30 ACEDRN CC(C)=CC(=O)OCC(=O)NCC#N 731235367 582673030 /nfs/dbraw/zinc/67/30/30/582673030.db2.gz PSDRVFRFLMMLKV-UHFFFAOYSA-N 0 0 196.206 0.136 20 30 ACEDRN C=CC(C)(C)C(=O)O[C@@H]1CNC(=O)C1 835233328 582673158 /nfs/dbraw/zinc/67/31/58/582673158.db2.gz PBMKUFDNJQIDOW-ZETCQYMHSA-N 0 0 197.234 0.630 20 30 ACEDRN CC[C@H](C)C(=O)OCC(=O)NCC#N 731237540 582673161 /nfs/dbraw/zinc/67/31/61/582673161.db2.gz KSIBCEUHPXVIFY-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN C=CCCC(=O)OCC(=O)NCC#N 731243078 582673263 /nfs/dbraw/zinc/67/32/63/582673263.db2.gz AJGCYUBTUSMLDX-UHFFFAOYSA-N 0 0 196.206 0.136 20 30 ACEDRN CCCCC(=O)OCC(=O)NCC#N 731235282 582673314 /nfs/dbraw/zinc/67/33/14/582673314.db2.gz CFQZGLOIGSUQHT-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C(=NOC[C@@H]1CCOC1)c1c[nH]cn1 788037493 582673492 /nfs/dbraw/zinc/67/34/92/582673492.db2.gz WBOYRZPONPQUEL-MRVPVSSYSA-N 0 0 195.222 0.797 20 30 ACEDRN C(=NOC[C@H]1CCOC1)c1ncc[nH]1 788037074 582673592 /nfs/dbraw/zinc/67/35/92/582673592.db2.gz QSQIEDPCTSVYCM-QMMMGPOBSA-N 0 0 195.222 0.797 20 30 ACEDRN C#CCCCOC(=O)C1(C(N)=O)CC1 731768060 582673634 /nfs/dbraw/zinc/67/36/34/582673634.db2.gz ZMFFDFXCEWHPIJ-UHFFFAOYSA-N 0 0 195.218 0.209 20 30 ACEDRN C(=NOC[C@@H]1CCOC1)c1cc[nH]n1 788034698 582673833 /nfs/dbraw/zinc/67/38/33/582673833.db2.gz UFJWPIMHEHXAMC-MRVPVSSYSA-N 0 0 195.222 0.797 20 30 ACEDRN C#CCN(C)C(=O)Nc1ccn(C)n1 788037172 582673879 /nfs/dbraw/zinc/67/38/79/582673879.db2.gz OTTPXERXKKPZGO-UHFFFAOYSA-N 0 0 192.222 0.517 20 30 ACEDRN C(=NOC[C@@H]1CCOC1)c1ncc[nH]1 788037072 582674024 /nfs/dbraw/zinc/67/40/24/582674024.db2.gz QSQIEDPCTSVYCM-MRVPVSSYSA-N 0 0 195.222 0.797 20 30 ACEDRN C#CCN(CC(=O)NC(C)C)C1CC1 763951043 582674110 /nfs/dbraw/zinc/67/41/10/582674110.db2.gz PRIHKEQGJZXRKG-UHFFFAOYSA-N 0 0 194.278 0.609 20 30 ACEDRN N#CCCCOC(=O)C1(C(N)=O)CC1 731726481 582674237 /nfs/dbraw/zinc/67/42/37/582674237.db2.gz PWUYDIWYORVICH-UHFFFAOYSA-N 0 0 196.206 0.099 20 30 ACEDRN C#CCNC(=O)CCC(=O)NCCC 731687237 582674272 /nfs/dbraw/zinc/67/42/72/582674272.db2.gz IANVYVVILICFQM-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C(=NOC[C@H]1CCOC1)c1cc[nH]n1 788034699 582674290 /nfs/dbraw/zinc/67/42/90/582674290.db2.gz UFJWPIMHEHXAMC-QMMMGPOBSA-N 0 0 195.222 0.797 20 30 ACEDRN C=CCNC(=O)[C@H](O)c1cccnc1 731865368 582674686 /nfs/dbraw/zinc/67/46/86/582674686.db2.gz CNRZNZBJVQXWBH-SECBINFHSA-N 0 0 192.218 0.417 20 30 ACEDRN C=CCNC(=O)[C@@H](O)c1cccnc1 731865369 582674709 /nfs/dbraw/zinc/67/47/09/582674709.db2.gz CNRZNZBJVQXWBH-VIFPVBQESA-N 0 0 192.218 0.417 20 30 ACEDRN Cc1ccc(N=NC2CCOC2)nn1 731927495 582674715 /nfs/dbraw/zinc/67/47/15/582674715.db2.gz JFZQQFUMIIPVEN-UHFFFAOYSA-N 0 0 192.222 0.973 20 30 ACEDRN C=CCCC(=O)NCCNC(=O)C=C 732100564 582674726 /nfs/dbraw/zinc/67/47/26/582674726.db2.gz OZOGEBBCXDPJNJ-UHFFFAOYSA-N 0 0 196.250 0.371 20 30 ACEDRN C#CCN(C)C(=O)Nc1ccncc1 788040505 582674728 /nfs/dbraw/zinc/67/47/28/582674728.db2.gz GESJVJFMXHWTMV-UHFFFAOYSA-N 0 0 189.218 0.600 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cncc(O)c1 731916697 582674749 /nfs/dbraw/zinc/67/47/49/582674749.db2.gz YOFKZALVMNNZES-ZCFIWIBFSA-N 0 0 192.174 0.856 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)N[C@@H](C)COC 788041363 582674766 /nfs/dbraw/zinc/67/47/66/582674766.db2.gz NYMCSHHFNHLORU-DTWKUNHWSA-N 0 0 198.266 0.684 20 30 ACEDRN CCCNC(=O)CCC(=O)OCC#N 731910720 582674958 /nfs/dbraw/zinc/67/49/58/582674958.db2.gz FSVVHTXEFRWPPS-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)N[C@@H](C)COC 788041366 582674986 /nfs/dbraw/zinc/67/49/86/582674986.db2.gz NYMCSHHFNHLORU-IUCAKERBSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)N[C@H](C)COC 788041361 582675060 /nfs/dbraw/zinc/67/50/60/582675060.db2.gz NYMCSHHFNHLORU-BDAKNGLRSA-N 0 0 198.266 0.684 20 30 ACEDRN Cc1cc(N=NC2CCOC2)ncn1 731934749 582675071 /nfs/dbraw/zinc/67/50/71/582675071.db2.gz GYNDKYKKEDRECA-UHFFFAOYSA-N 0 0 192.222 0.973 20 30 ACEDRN C#CCOC(=O)CCC(=O)NCCC 731920796 582675122 /nfs/dbraw/zinc/67/51/22/582675122.db2.gz HCUFWMUNMHVZJA-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)N[C@H](C)COC 788041368 582675171 /nfs/dbraw/zinc/67/51/71/582675171.db2.gz NYMCSHHFNHLORU-RKDXNWHRSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NCCCOC 788040230 582675191 /nfs/dbraw/zinc/67/51/91/582675191.db2.gz ACFRBWYCNIIOEI-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NCCCOC 788040229 582675196 /nfs/dbraw/zinc/67/51/96/582675196.db2.gz ACFRBWYCNIIOEI-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cncc(O)c1 731916696 582675198 /nfs/dbraw/zinc/67/51/98/582675198.db2.gz YOFKZALVMNNZES-LURJTMIESA-N 0 0 192.174 0.856 20 30 ACEDRN N#CCNC(=O)/C=C/C1CCOCC1 732658586 582675986 /nfs/dbraw/zinc/67/59/86/582675986.db2.gz TZANCCJOGAOCRV-OWOJBTEDSA-N 0 0 194.234 0.609 20 30 ACEDRN C#CCNC(=O)/C=C\C1CCOCC1 732654983 582676031 /nfs/dbraw/zinc/67/60/31/582676031.db2.gz MRKGZQVSRJBVKH-ARJAWSKDSA-N 0 0 193.246 0.719 20 30 ACEDRN C#CCNC(=O)NC[C@@H](O)[C@@H](C)CC 732880927 582676146 /nfs/dbraw/zinc/67/61/46/582676146.db2.gz GYJFSPPRERXQSI-DTWKUNHWSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NC[C@](C)(O)C1CC1 732699615 582676209 /nfs/dbraw/zinc/67/62/09/582676209.db2.gz CQQJWWSTMLIOBK-JTQLQIEISA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)/C=C/C1CCOCC1 732654989 582676219 /nfs/dbraw/zinc/67/62/19/582676219.db2.gz MRKGZQVSRJBVKH-ONEGZZNKSA-N 0 0 193.246 0.719 20 30 ACEDRN C#CCNC(=O)NC[C@](C)(O)C(C)C 732880521 582676248 /nfs/dbraw/zinc/67/62/48/582676248.db2.gz BTEPSFXOGXSOQO-JTQLQIEISA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NC[C@H](O)[C@H](C)CC 732880926 582676318 /nfs/dbraw/zinc/67/63/18/582676318.db2.gz GYJFSPPRERXQSI-BDAKNGLRSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NC[C@H](O)[C@@H](C)CC 732880928 582676339 /nfs/dbraw/zinc/67/63/39/582676339.db2.gz GYJFSPPRERXQSI-IUCAKERBSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NC[C@@](C)(O)CCC 732881219 582676364 /nfs/dbraw/zinc/67/63/64/582676364.db2.gz JVHSEMIGDAXNPI-JTQLQIEISA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)NC[C@@](C)(O)C1CC1 732699618 582676403 /nfs/dbraw/zinc/67/64/03/582676403.db2.gz CQQJWWSTMLIOBK-SNVBAGLBSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)NC[C@](C)(O)CCC 732881221 582676416 /nfs/dbraw/zinc/67/64/16/582676416.db2.gz JVHSEMIGDAXNPI-SNVBAGLBSA-N 0 0 198.266 0.470 20 30 ACEDRN N#CCNC(=O)/C=C\C1CCOCC1 732658587 582676455 /nfs/dbraw/zinc/67/64/55/582676455.db2.gz TZANCCJOGAOCRV-UPHRSURJSA-N 0 0 194.234 0.609 20 30 ACEDRN C#CCNC(=O)NC[C@@](C)(O)C(C)C 732880522 582676458 /nfs/dbraw/zinc/67/64/58/582676458.db2.gz BTEPSFXOGXSOQO-SNVBAGLBSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NC[C@@H](O)[C@H](C)CC 732880929 582676459 /nfs/dbraw/zinc/67/64/59/582676459.db2.gz GYJFSPPRERXQSI-RKDXNWHRSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCCNC(=O)N1CCOC[C@@H]1C 733355403 582678761 /nfs/dbraw/zinc/67/87/61/582678761.db2.gz DNAVYKQKQQCOKI-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCCNC(=O)N1CCO[C@@H](C)C1 733357098 582678922 /nfs/dbraw/zinc/67/89/22/582678922.db2.gz QLNVEOKYFGDXKF-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCOCCC(=O)NCCCOC 755379584 582679261 /nfs/dbraw/zinc/67/92/61/582679261.db2.gz FMGAWWHWRFJYFK-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCCOC(=O)c1cn(C)nc1C 733682974 582679265 /nfs/dbraw/zinc/67/92/65/582679265.db2.gz PJLLOHMJEGMTRK-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN C#CCCNC(=O)NC[C@H]1CCCO1 733640339 582679278 /nfs/dbraw/zinc/67/92/78/582679278.db2.gz ULCYTIMYTZXTJG-SECBINFHSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCOC(=O)COC[C@H]1CCCO1 733592091 582679279 /nfs/dbraw/zinc/67/92/79/582679279.db2.gz SZRRLMJBPGFGKA-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN C#CCOC(=O)CN(C)C(=O)C1CC1 733514424 582679306 /nfs/dbraw/zinc/67/93/06/582679306.db2.gz RANYLOSOZJUBJT-UHFFFAOYSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CC(C)(C)NC(=O)COCC1CC1 733873585 582679934 /nfs/dbraw/zinc/67/99/34/582679934.db2.gz ZHWBVMJQUMFSNH-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CCOC(=O)COC[C@H]1CCCO1 733593561 582679402 /nfs/dbraw/zinc/67/94/02/582679402.db2.gz NPFXFWKVLFZISY-MRVPVSSYSA-N 0 0 199.206 0.249 20 30 ACEDRN C#CCOC(=O)COC[C@@H]1CCCO1 733592092 582679490 /nfs/dbraw/zinc/67/94/90/582679490.db2.gz SZRRLMJBPGFGKA-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN C=CCOC(=O)CN(C)C(=O)C1CC1 733517561 582679556 /nfs/dbraw/zinc/67/95/56/582679556.db2.gz QBOKWJFVCGJJAA-UHFFFAOYSA-N 0 0 197.234 0.584 20 30 ACEDRN C#CCCOC(=O)c1ccnc(C)n1 733683312 582679663 /nfs/dbraw/zinc/67/96/63/582679663.db2.gz UZFSBDKXEZJYTO-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN N#CCOC(=O)COC[C@@H]1CCCO1 733593567 582679762 /nfs/dbraw/zinc/67/97/62/582679762.db2.gz NPFXFWKVLFZISY-QMMMGPOBSA-N 0 0 199.206 0.249 20 30 ACEDRN C[C@H](C#N)CNN=C1COC[C@@H]1C 884441138 582680091 /nfs/dbraw/zinc/68/00/91/582680091.db2.gz AMBLSUPUKIFUQG-SFYZADRCSA-N 0 0 181.239 0.758 20 30 ACEDRN C[C@H](C#N)CNN=C1COC[C@H]1C 884441136 582680178 /nfs/dbraw/zinc/68/01/78/582680178.db2.gz AMBLSUPUKIFUQG-HTQZYQBOSA-N 0 0 181.239 0.758 20 30 ACEDRN C[C@@H]1COCC1=NNC[C@@H](C)C#N 884441137 582680226 /nfs/dbraw/zinc/68/02/26/582680226.db2.gz AMBLSUPUKIFUQG-JGVFFNPUSA-N 0 0 181.239 0.758 20 30 ACEDRN C[C@@H](C#N)CNN=C1COC[C@@H]1C 884441139 582680380 /nfs/dbraw/zinc/68/03/80/582680380.db2.gz AMBLSUPUKIFUQG-YUMQZZPRSA-N 0 0 181.239 0.758 20 30 ACEDRN CCCON=Cc1cn(C)[nH]c1=O 842550587 582680462 /nfs/dbraw/zinc/68/04/62/582680462.db2.gz IERDQEJPQADIPM-UHFFFAOYSA-N 0 0 183.211 0.886 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1nonc1C 733893646 582680910 /nfs/dbraw/zinc/68/09/10/582680910.db2.gz GDJIDLJTHQDMJH-LURJTMIESA-N 0 0 194.194 0.410 20 30 ACEDRN C=CCOC(=O)c1cnc(OC)nc1 734048559 582680942 /nfs/dbraw/zinc/68/09/42/582680942.db2.gz JAAQHFPRYONKFL-UHFFFAOYSA-N 0 0 194.190 0.828 20 30 ACEDRN CCn1cc(C(=O)O[C@@H](C)C#N)cn1 734046665 582681016 /nfs/dbraw/zinc/68/10/16/582681016.db2.gz NSHAKLWDGFSQRL-ZETCQYMHSA-N 0 0 193.206 0.972 20 30 ACEDRN CCN(CC#N)C(=O)C(=O)C(C)(C)C 733926988 582681146 /nfs/dbraw/zinc/68/11/46/582681146.db2.gz KKZSLVMHILSKRW-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN C#CCN(CC)C(=O)c1nonc1C 733924069 582681169 /nfs/dbraw/zinc/68/11/69/582681169.db2.gz MYNVMRZZVJTSNV-UHFFFAOYSA-N 0 0 193.206 0.473 20 30 ACEDRN COc1ncc(C(=O)OCC#N)cn1 734046894 582681185 /nfs/dbraw/zinc/68/11/85/582681185.db2.gz MYQUGWPJQCMFBI-UHFFFAOYSA-N 0 0 193.162 0.166 20 30 ACEDRN Cc1nonc1C(=O)N(C)CCC#N 733890943 582681248 /nfs/dbraw/zinc/68/12/48/582681248.db2.gz OMNRODWDZAOQLR-UHFFFAOYSA-N 0 0 194.194 0.364 20 30 ACEDRN C#CCOCCC(=O)Nc1cn[nH]c1 755507432 582681367 /nfs/dbraw/zinc/68/13/67/582681367.db2.gz DRFIQTCRIAEMOA-UHFFFAOYSA-N 0 0 193.206 0.388 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1nonc1C 733893647 582681386 /nfs/dbraw/zinc/68/13/86/582681386.db2.gz GDJIDLJTHQDMJH-ZCFIWIBFSA-N 0 0 194.194 0.410 20 30 ACEDRN CN(CCC#N)C(=O)C(=O)C(C)(C)C 733890957 582681414 /nfs/dbraw/zinc/68/14/14/582681414.db2.gz OQKMEENZDOYLTR-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN CCn1cc(C(=O)O[C@H](C)C#N)cn1 734046662 582681430 /nfs/dbraw/zinc/68/14/30/582681430.db2.gz NSHAKLWDGFSQRL-SSDOTTSWSA-N 0 0 193.206 0.972 20 30 ACEDRN C[C@H]1CCC(=O)CN1C(=O)[C@H](C)C#N 885090731 582681965 /nfs/dbraw/zinc/68/19/65/582681965.db2.gz DWOXOWXRUUZOMS-SFYZADRCSA-N 0 0 194.234 0.726 20 30 ACEDRN C#CCNC(=O)N1CCOC[C@H]1CC 734652871 582682055 /nfs/dbraw/zinc/68/20/55/582682055.db2.gz UUCADDMGGAWJQA-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(=O)CC[C@H]1C 885090730 582682152 /nfs/dbraw/zinc/68/21/52/582682152.db2.gz DWOXOWXRUUZOMS-JGVFFNPUSA-N 0 0 194.234 0.726 20 30 ACEDRN C#CCNC(=O)c1cc(OC)ccn1 734807898 582682347 /nfs/dbraw/zinc/68/23/47/582682347.db2.gz GGYZRCNVTKJNDG-UHFFFAOYSA-N 0 0 190.202 0.453 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(=O)CC[C@@H]1C 885090732 582682436 /nfs/dbraw/zinc/68/24/36/582682436.db2.gz DWOXOWXRUUZOMS-YUMQZZPRSA-N 0 0 194.234 0.726 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(=O)CC[C@H]1C 885090729 582682504 /nfs/dbraw/zinc/68/25/04/582682504.db2.gz DWOXOWXRUUZOMS-HTQZYQBOSA-N 0 0 194.234 0.726 20 30 ACEDRN C#CCNC(=O)N1CCOC[C@@H]1CC 734652874 582682541 /nfs/dbraw/zinc/68/25/41/582682541.db2.gz UUCADDMGGAWJQA-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN CC(=NNC[C@H](C)O)c1ccccn1 814961022 582682719 /nfs/dbraw/zinc/68/27/19/582682719.db2.gz WUJDMQJPYZYZPR-QMMMGPOBSA-N 0 0 193.250 0.776 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NCC1CC1 769961523 582682791 /nfs/dbraw/zinc/68/27/91/582682791.db2.gz LGHYKQIIBVRWTF-SECBINFHSA-N 0 0 194.278 0.466 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NCC1CC1 769961538 582682855 /nfs/dbraw/zinc/68/28/55/582682855.db2.gz LGHYKQIIBVRWTF-VIFPVBQESA-N 0 0 194.278 0.466 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1ccccn1 814961021 582682879 /nfs/dbraw/zinc/68/28/79/582682879.db2.gz WUJDMQJPYZYZPR-MRVPVSSYSA-N 0 0 193.250 0.776 20 30 ACEDRN Cc1n[nH]c(C)c1C=NNC[C@@H](C)O 814966056 582682947 /nfs/dbraw/zinc/68/29/47/582682947.db2.gz HGZRYJZYWMYZRB-ZCFIWIBFSA-N 0 0 196.254 0.331 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cnccn1 814963333 582682959 /nfs/dbraw/zinc/68/29/59/582682959.db2.gz IWINHNWMHVWUDM-ZETCQYMHSA-N 0 0 194.238 0.171 20 30 ACEDRN CCC(=NNCCO)c1ccn(C)n1 814943768 582683032 /nfs/dbraw/zinc/68/30/32/582683032.db2.gz UIBAYYIJNPYJSP-UHFFFAOYSA-N 0 0 196.254 0.116 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccc(O)cc1 814959377 582683036 /nfs/dbraw/zinc/68/30/36/582683036.db2.gz BLWFSPLCOJIRAT-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN C=CC[C@H](C)NC(=O)C1=COCCO1 735065532 582683103 /nfs/dbraw/zinc/68/31/03/582683103.db2.gz DOWSAMHRHPJFEX-QMMMGPOBSA-N 0 0 197.234 0.955 20 30 ACEDRN C#CCOC(=O)c1cc(OC)ccn1 734914640 582683155 /nfs/dbraw/zinc/68/31/55/582683155.db2.gz OVIJZANORKNOMH-UHFFFAOYSA-N 0 0 191.186 0.880 20 30 ACEDRN C[C@H](O)CNN=Cc1ccc(O)cc1 814959378 582683195 /nfs/dbraw/zinc/68/31/95/582683195.db2.gz BLWFSPLCOJIRAT-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)N(C)C1CC1 769962393 582683205 /nfs/dbraw/zinc/68/32/05/582683205.db2.gz YHEJWQXAMASOEI-VIFPVBQESA-N 0 0 194.278 0.561 20 30 ACEDRN Cc1n[nH]c(C)c1C=NNC[C@H](C)O 814966050 582683214 /nfs/dbraw/zinc/68/32/14/582683214.db2.gz HGZRYJZYWMYZRB-LURJTMIESA-N 0 0 196.254 0.331 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cnccn1 814963330 582683233 /nfs/dbraw/zinc/68/32/33/582683233.db2.gz IWINHNWMHVWUDM-SSDOTTSWSA-N 0 0 194.238 0.171 20 30 ACEDRN C#CCNC(=O)CCn1ccnc1C 815075440 582683236 /nfs/dbraw/zinc/68/32/36/582683236.db2.gz AKYLGGJWIOWYCP-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C1=COCCO1 735065531 582683310 /nfs/dbraw/zinc/68/33/10/582683310.db2.gz DOWSAMHRHPJFEX-MRVPVSSYSA-N 0 0 197.234 0.955 20 30 ACEDRN CCC(=NNCCO)c1cnn(C)c1 814942345 582683325 /nfs/dbraw/zinc/68/33/25/582683325.db2.gz VUSYREHUNHEMCV-UHFFFAOYSA-N 0 0 196.254 0.116 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)N(C)C1CC1 769962389 582683381 /nfs/dbraw/zinc/68/33/81/582683381.db2.gz YHEJWQXAMASOEI-SECBINFHSA-N 0 0 194.278 0.561 20 30 ACEDRN OCCNN=Cc1ccc(O)c(F)c1 814942383 582683388 /nfs/dbraw/zinc/68/33/88/582683388.db2.gz XQGCWWOPTOTUKX-UHFFFAOYSA-N 0 0 198.197 0.447 20 30 ACEDRN C=CCCCOC(=O)C1(C(N)=O)CC1 735536928 582683674 /nfs/dbraw/zinc/68/36/74/582683674.db2.gz UOIMCSVAKIWGDN-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN Cc1c[nH]nc1C=NN1CCCC1=O 814891098 582684236 /nfs/dbraw/zinc/68/42/36/582684236.db2.gz AAJNWLRRXDSZIB-UHFFFAOYSA-N 0 0 192.222 0.674 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ncccn1 735879507 582684756 /nfs/dbraw/zinc/68/47/56/582684756.db2.gz AWHRRZHJJLHJKD-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN C#CCNC(=O)N[C@H](CO)CC(C)C 735886270 582685159 /nfs/dbraw/zinc/68/51/59/582685159.db2.gz BJTLKIUCBRFTOZ-VIFPVBQESA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)N[C@@H](CO)CC(C)C 735886269 582685187 /nfs/dbraw/zinc/68/51/87/582685187.db2.gz BJTLKIUCBRFTOZ-SECBINFHSA-N 0 0 198.266 0.326 20 30 ACEDRN Cn1ccc(C=NN2CCCC2=O)n1 814891380 582685401 /nfs/dbraw/zinc/68/54/01/582685401.db2.gz IQLUYZNYKDLAHL-UHFFFAOYSA-N 0 0 192.222 0.376 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ncccn1 735879509 582685466 /nfs/dbraw/zinc/68/54/66/582685466.db2.gz AWHRRZHJJLHJKD-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN C=CC[NH+]1CCC(NC(=O)[O-])CC1 736106355 582686040 /nfs/dbraw/zinc/68/60/40/582686040.db2.gz AVHZUFVQDVKGOG-UHFFFAOYSA-N 0 0 184.239 0.904 20 30 ACEDRN C=CCCC(=O)NCc1nonc1C 736152667 582686160 /nfs/dbraw/zinc/68/61/60/582686160.db2.gz NOWLDCKBROWPJA-UHFFFAOYSA-N 0 0 195.222 0.960 20 30 ACEDRN C=CCC[NH+]1CCN(C(=O)[O-])CC1 736102622 582686296 /nfs/dbraw/zinc/68/62/96/582686296.db2.gz SFQAZZGSJUYORZ-UHFFFAOYSA-N 0 0 184.239 0.858 20 30 ACEDRN C#CCNC(=S)NC(CF)CF 840774162 582686453 /nfs/dbraw/zinc/68/64/53/582686453.db2.gz LVYGAYVBMXROHG-UHFFFAOYSA-N 0 0 192.234 0.391 20 30 ACEDRN C#CCOCCC(=O)NC[C@@H](C)C#N 755884383 582687030 /nfs/dbraw/zinc/68/70/30/582687030.db2.gz RNSCPLXNVGFMSZ-VIFPVBQESA-N 0 0 194.234 0.302 20 30 ACEDRN C#CCOCCC(=O)NC[C@H](C)C#N 755884367 582687154 /nfs/dbraw/zinc/68/71/54/582687154.db2.gz RNSCPLXNVGFMSZ-SECBINFHSA-N 0 0 194.234 0.302 20 30 ACEDRN C[C@H](C#N)CNN=C1C[C@@H](C)N(C)C1 771104093 582687840 /nfs/dbraw/zinc/68/78/40/582687840.db2.gz QKHULJUHQBDGSN-RKDXNWHRSA-N 0 0 194.282 0.816 20 30 ACEDRN Cc1cc(C)c(C=NOCC(N)=O)[nH]1 771572675 582687952 /nfs/dbraw/zinc/68/79/52/582687952.db2.gz YFQPYLLRNWZZMF-UHFFFAOYSA-N 0 0 195.222 0.467 20 30 ACEDRN C[C@@H](C#N)CNN=C1C[C@@H](C)N(C)C1 771104088 582688174 /nfs/dbraw/zinc/68/81/74/582688174.db2.gz QKHULJUHQBDGSN-DTWKUNHWSA-N 0 0 194.282 0.816 20 30 ACEDRN C[C@H](C#N)CNN=C1C[C@H](C)N(C)C1 771104005 582688203 /nfs/dbraw/zinc/68/82/03/582688203.db2.gz QKHULJUHQBDGSN-BDAKNGLRSA-N 0 0 194.282 0.816 20 30 ACEDRN NC(=O)CON=Cc1ccccc1O 771576007 582688258 /nfs/dbraw/zinc/68/82/58/582688258.db2.gz NVCHNRHCCHMDMQ-UHFFFAOYSA-N 0 0 194.190 0.228 20 30 ACEDRN C[C@H]1CC(=NNC[C@@H](C)C#N)CN1C 771104091 582688385 /nfs/dbraw/zinc/68/83/85/582688385.db2.gz QKHULJUHQBDGSN-IUCAKERBSA-N 0 0 194.282 0.816 20 30 ACEDRN Cc1nonc1C(=O)N[C@@H](C)CC#N 736673415 582688865 /nfs/dbraw/zinc/68/88/65/582688865.db2.gz XFDCEFZUHBJJMZ-YFKPBYRVSA-N 0 0 194.194 0.410 20 30 ACEDRN Cc1nonc1C(=O)N[C@H](C)CC#N 736673413 582689115 /nfs/dbraw/zinc/68/91/15/582689115.db2.gz XFDCEFZUHBJJMZ-RXMQYKEDSA-N 0 0 194.194 0.410 20 30 ACEDRN C#CCSCC(=O)NCC1CC1 888335788 582690421 /nfs/dbraw/zinc/69/04/21/582690421.db2.gz KAHKLWPQZDEROQ-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN SCc1cn[nH]c1 113663844 582690435 /nfs/dbraw/zinc/69/04/35/582690435.db2.gz JZPMKRCZBWSODS-UHFFFAOYSA-N 0 0 114.173 0.840 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1cc[nH]n1 306462809 582691183 /nfs/dbraw/zinc/69/11/83/582691183.db2.gz ARLDOCIHFWTSOK-UHFFFAOYSA-N 0 0 178.195 0.898 20 30 ACEDRN C[C@@H](CC#N)N(C)C[C@H]1CCC(=O)O1 821386346 582692778 /nfs/dbraw/zinc/69/27/78/582692778.db2.gz KHLYOSHPECEBAZ-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@@H](CC#N)N(C)C[C@@H]1CCC(=O)O1 821386347 582693231 /nfs/dbraw/zinc/69/32/31/582693231.db2.gz KHLYOSHPECEBAZ-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](CC#N)N(C)C[C@@H]1CCC(=O)O1 821386343 582693270 /nfs/dbraw/zinc/69/32/70/582693270.db2.gz KHLYOSHPECEBAZ-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](CC#N)N(C)C[C@H]1CCC(=O)O1 821386350 582693556 /nfs/dbraw/zinc/69/35/56/582693556.db2.gz KHLYOSHPECEBAZ-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN N#CC1(C(=O)OCCCCO)CCC1 736845895 582693919 /nfs/dbraw/zinc/69/39/19/582693919.db2.gz QTXJTJVNHWBWNC-UHFFFAOYSA-N 0 0 197.234 0.996 20 30 ACEDRN COC(=O)COC(=O)C1(C#N)CCC1 736842084 582694138 /nfs/dbraw/zinc/69/41/38/582694138.db2.gz SAZNENDIFSUTAN-UHFFFAOYSA-N 0 0 197.190 0.396 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCOCCOC 772974286 582694483 /nfs/dbraw/zinc/69/44/83/582694483.db2.gz BPPKHDUHHWPUHG-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)NC(=O)CC 772975735 582694617 /nfs/dbraw/zinc/69/46/17/582694617.db2.gz GAZYPWIBAYIKEL-YUMQZZPRSA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@H](C)NC(=O)CCOCCOC 772974287 582694651 /nfs/dbraw/zinc/69/46/51/582694651.db2.gz BPPKHDUHHWPUHG-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)NC(=O)CC 772975732 582694663 /nfs/dbraw/zinc/69/46/63/582694663.db2.gz GAZYPWIBAYIKEL-HTQZYQBOSA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)NC(=O)CC 772975733 582694681 /nfs/dbraw/zinc/69/46/81/582694681.db2.gz GAZYPWIBAYIKEL-JGVFFNPUSA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)NC(=O)CC 772975734 582694695 /nfs/dbraw/zinc/69/46/95/582694695.db2.gz GAZYPWIBAYIKEL-SFYZADRCSA-N 0 0 196.250 0.039 20 30 ACEDRN CC(C)(O)CCn1cc(C#N)nn1 603336305 582694986 /nfs/dbraw/zinc/69/49/86/582694986.db2.gz PVQRSBDYPGOZEJ-UHFFFAOYSA-N 0 0 180.211 0.311 20 30 ACEDRN C[C@H]1CC[C@@H](Cn2cc(C#N)nn2)O1 603333514 582694991 /nfs/dbraw/zinc/69/49/91/582694991.db2.gz HCZRAVMATBVUML-CBAPKCEASA-N 0 0 192.222 0.717 20 30 ACEDRN Cc1cnc(Cn2cc(C#N)nn2)o1 603336326 582694996 /nfs/dbraw/zinc/69/49/96/582694996.db2.gz QHVZWDOSVAXUCB-UHFFFAOYSA-N 0 0 189.178 0.495 20 30 ACEDRN CC(C)OCCn1cc(C#N)nn1 603335487 582695012 /nfs/dbraw/zinc/69/50/12/582695012.db2.gz LPYNZCQBMUVUTB-UHFFFAOYSA-N 0 0 180.211 0.575 20 30 ACEDRN N#Cc1cn(CCCCF)nn1 603335886 582695026 /nfs/dbraw/zinc/69/50/26/582695026.db2.gz NNISYCNDKHOADG-UHFFFAOYSA-N 0 0 168.175 0.899 20 30 ACEDRN C[C@@H]1CC[C@@H](Cn2cc(C#N)nn2)O1 603333512 582695050 /nfs/dbraw/zinc/69/50/50/582695050.db2.gz HCZRAVMATBVUML-APPZFPTMSA-N 0 0 192.222 0.717 20 30 ACEDRN CO[C@H](C)Cn1cc(C#N)nn1 603336318 582695052 /nfs/dbraw/zinc/69/50/52/582695052.db2.gz QBBAMUJULFYIMO-ZCFIWIBFSA-N 0 0 166.184 0.185 20 30 ACEDRN N#Cc1cn(CC[C@@H]2CCCO2)nn1 603335532 582695069 /nfs/dbraw/zinc/69/50/69/582695069.db2.gz MBRWQOCMJPOZNM-VIFPVBQESA-N 0 0 192.222 0.719 20 30 ACEDRN C[C@H]1CC[C@H](Cn2cc(C#N)nn2)O1 603333517 582695074 /nfs/dbraw/zinc/69/50/74/582695074.db2.gz HCZRAVMATBVUML-IONNQARKSA-N 0 0 192.222 0.717 20 30 ACEDRN CCOCn1ccc(C#N)cc1=O 603348252 582695078 /nfs/dbraw/zinc/69/50/78/582695078.db2.gz OFTQSSQEARZJJJ-UHFFFAOYSA-N 0 0 178.191 0.714 20 30 ACEDRN N#Cc1cn(CCOC2CCC2)nn1 603336354 582695085 /nfs/dbraw/zinc/69/50/85/582695085.db2.gz RAHLKSYDEYXJFQ-UHFFFAOYSA-N 0 0 192.222 0.719 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCO[C@@H](C)C1 773599227 582695304 /nfs/dbraw/zinc/69/53/04/582695304.db2.gz ZIHJYFNNRNXNCH-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCO[C@@H](C)C1 773599231 582695308 /nfs/dbraw/zinc/69/53/08/582695308.db2.gz ZIHJYFNNRNXNCH-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCO[C@H](C)C1 773599229 582695320 /nfs/dbraw/zinc/69/53/20/582695320.db2.gz ZIHJYFNNRNXNCH-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCO[C@H](C)C1 773599233 582695322 /nfs/dbraw/zinc/69/53/22/582695322.db2.gz ZIHJYFNNRNXNCH-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN O=C(/C=C\c1ccc[nH]1)NO 116656418 582695611 /nfs/dbraw/zinc/69/56/11/582695611.db2.gz NHRXJRTWORFEJI-ARJAWSKDSA-N 0 0 152.153 0.533 20 30 ACEDRN COC[C@@]1(C#N)CCOC1 260956577 582696319 /nfs/dbraw/zinc/69/63/19/582696319.db2.gz HVJULNIBFMUAGL-ZETCQYMHSA-N 0 0 141.170 0.563 20 30 ACEDRN C#CCN(CC)C(=O)Cc1ncc[nH]1 823415358 582698931 /nfs/dbraw/zinc/69/89/31/582698931.db2.gz WWQWPVHEYVHASQ-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cc(C)n(C)n1 612770211 582699864 /nfs/dbraw/zinc/69/98/64/582699864.db2.gz XFGNFFZFGGRATB-SSDOTTSWSA-N 0 0 195.222 0.214 20 30 ACEDRN CC#CCNC(=O)Nc1cc(C)on1 334343510 582699579 /nfs/dbraw/zinc/69/95/79/582699579.db2.gz MHINBNKLZTWLKM-UHFFFAOYSA-N 0 0 193.206 1.128 20 30 ACEDRN N#CCCCC(=O)Nc1cccnn1 589775932 582699648 /nfs/dbraw/zinc/69/96/48/582699648.db2.gz GQVPYDVYPDKLKY-UHFFFAOYSA-N 0 0 190.206 1.109 20 30 ACEDRN N#CCC(=O)Nc1cc(C2CC2)[nH]n1 597781905 582699830 /nfs/dbraw/zinc/69/98/30/582699830.db2.gz TXNLLRCRJOEARZ-UHFFFAOYSA-N 0 0 190.206 1.139 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cc(C)n(C)n1 612770216 582699847 /nfs/dbraw/zinc/69/98/47/582699847.db2.gz XFGNFFZFGGRATB-ZETCQYMHSA-N 0 0 195.222 0.214 20 30 ACEDRN CC(=O)CCC(=O)NC[C@@H](C)C#N 203575746 582699880 /nfs/dbraw/zinc/69/98/80/582699880.db2.gz CNLOEQWYCUZBPK-ZETCQYMHSA-N 0 0 182.223 0.631 20 30 ACEDRN CCNc1ccc(C#N)c(N)n1 594540362 582700153 /nfs/dbraw/zinc/70/01/53/582700153.db2.gz LSNDBHWFTVNRKX-UHFFFAOYSA-N 0 0 162.196 0.967 20 30 ACEDRN CC(C)C(=O)N1CCC[C@@H]1C=O 19678895 582703252 /nfs/dbraw/zinc/70/32/52/582703252.db2.gz GMQBWKIBBIKPEK-MRVPVSSYSA-N 0 0 169.224 0.832 20 30 ACEDRN N#Cc1ccc(NCC2CC2)nc1N 594542876 582700206 /nfs/dbraw/zinc/70/02/06/582700206.db2.gz LNQLTLRRWCVRHR-UHFFFAOYSA-N 0 0 188.234 1.357 20 30 ACEDRN CNC(=O)Nc1ccn(CCC#N)n1 610326045 582700439 /nfs/dbraw/zinc/70/04/39/582700439.db2.gz QNCFIIORXTZLQN-UHFFFAOYSA-N 0 0 193.210 0.548 20 30 ACEDRN CC[C@](C)(C#N)C(=O)Nc1cc[nH]n1 334272267 582700515 /nfs/dbraw/zinc/70/05/15/582700515.db2.gz IKIQZBGAIRRGHG-SECBINFHSA-N 0 0 192.222 1.288 20 30 ACEDRN N#Cc1ccc(N[C@H]2C[C@@H](O)C2)nc1 590737078 582700585 /nfs/dbraw/zinc/70/05/85/582700585.db2.gz ZJBVHKFENUJLQG-KYZUINATSA-N 0 0 189.218 0.888 20 30 ACEDRN Cc1cc(NC(=O)CCCC#N)n[nH]1 589692336 582700603 /nfs/dbraw/zinc/70/06/03/582700603.db2.gz BAPBMUIWVVNORO-UHFFFAOYSA-N 0 0 192.222 1.351 20 30 ACEDRN Cn1ccc(NC(=O)CCCC#N)n1 589683790 582700628 /nfs/dbraw/zinc/70/06/28/582700628.db2.gz VUBHWSCVICVOJC-UHFFFAOYSA-N 0 0 192.222 1.052 20 30 ACEDRN C[C@H](c1nccc(N)n1)N(C)CC#N 590602603 582700669 /nfs/dbraw/zinc/70/06/69/582700669.db2.gz ONVUHPCVUILADL-SSDOTTSWSA-N 0 0 191.238 0.575 20 30 ACEDRN C[C@@H](c1nccc(N)n1)N(C)CC#N 590602628 582700737 /nfs/dbraw/zinc/70/07/37/582700737.db2.gz ONVUHPCVUILADL-ZETCQYMHSA-N 0 0 191.238 0.575 20 30 ACEDRN C=C(C)CNC(=O)c1cnn(C)c1N 160660065 582700949 /nfs/dbraw/zinc/70/09/49/582700949.db2.gz FMXSDBXJLWKXPU-UHFFFAOYSA-N 0 0 194.238 0.308 20 30 ACEDRN C=C(C)CNS(=O)(=O)CC 160652539 582701053 /nfs/dbraw/zinc/70/10/53/582701053.db2.gz SJNDHABSGHTELH-UHFFFAOYSA-N 0 0 163.242 0.502 20 30 ACEDRN CCCC(=O)N1CCC[C@H]1C=O 19678893 582702801 /nfs/dbraw/zinc/70/28/01/582702801.db2.gz WGIGNSZPTXFXEI-QMMMGPOBSA-N 0 0 169.224 0.976 20 30 ACEDRN CCCC(=O)N1CCC[C@@H]1C=O 19678891 582702843 /nfs/dbraw/zinc/70/28/43/582702843.db2.gz WGIGNSZPTXFXEI-MRVPVSSYSA-N 0 0 169.224 0.976 20 30 ACEDRN CC#CCCNC(=O)c1ccon1 163324923 582703082 /nfs/dbraw/zinc/70/30/82/582703082.db2.gz YGTSYZSCZHHFEV-UHFFFAOYSA-N 0 0 178.191 0.818 20 30 ACEDRN O=C[C@@H]1CCCN1C(=O)C1CC1 19678899 582703199 /nfs/dbraw/zinc/70/31/99/582703199.db2.gz KYAACHZTDLVDIE-QMMMGPOBSA-N 0 0 167.208 0.586 20 30 ACEDRN O=C[C@H]1CCCN1C(=O)C1CC1 19678901 582703301 /nfs/dbraw/zinc/70/33/01/582703301.db2.gz KYAACHZTDLVDIE-MRVPVSSYSA-N 0 0 167.208 0.586 20 30 ACEDRN CC#CCCNC(=O)c1cn[nH]c1 164595243 582704497 /nfs/dbraw/zinc/70/44/97/582704497.db2.gz BHQPYDAKMNYLOJ-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnn(C)c1N 164734578 582704627 /nfs/dbraw/zinc/70/46/27/582704627.db2.gz FQBKHORZZUHGRU-LURJTMIESA-N 0 0 194.238 0.307 20 30 ACEDRN CC#CCCNC(=O)NC1CC1 164737417 582704845 /nfs/dbraw/zinc/70/48/45/582704845.db2.gz HVMAYNMDJKMVFI-UHFFFAOYSA-N 0 0 166.224 0.861 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnn(C)c1N 164734682 582705226 /nfs/dbraw/zinc/70/52/26/582705226.db2.gz FQBKHORZZUHGRU-ZCFIWIBFSA-N 0 0 194.238 0.307 20 30 ACEDRN N#CCC(=O)N1CCC(=O)CC1 169807376 582706573 /nfs/dbraw/zinc/70/65/73/582706573.db2.gz HEOIQIPWROMMJC-UHFFFAOYSA-N 0 0 166.180 0.092 20 30 ACEDRN CCOC(=O)C#Cc1ccn(C)n1 231979783 582708225 /nfs/dbraw/zinc/70/82/25/582708225.db2.gz YPKNXYCDPGCUQF-UHFFFAOYSA-N 0 0 178.191 0.335 20 30 ACEDRN CCO/C=C\C(=O)N(C)CCC#N 4486410 582708701 /nfs/dbraw/zinc/70/87/01/582708701.db2.gz RMYSZMPXPMYFSR-YVMONPNESA-N 0 0 182.223 0.909 20 30 ACEDRN CON=Cc1ccc2c(c1)nnn2C 737429236 582709452 /nfs/dbraw/zinc/70/94/52/582709452.db2.gz PLFPRYUIBJNVLS-UHFFFAOYSA-N 0 0 190.206 0.949 20 30 ACEDRN C=CCN(C)C(=O)C(=O)N(C)CC=C 205718116 582709930 /nfs/dbraw/zinc/70/99/30/582709930.db2.gz ZRCLBHZKYNPTIY-UHFFFAOYSA-N 0 0 196.250 0.275 20 30 ACEDRN C[NH2+][C@H](C(=O)[O-])c1ccc(C#N)cc1 737552617 582710652 /nfs/dbraw/zinc/71/06/52/582710652.db2.gz NKPJZJACZMQMBY-VIFPVBQESA-N 0 0 190.202 0.903 20 30 ACEDRN C[NH2+][C@@H](C(=O)[O-])c1ccc(C#N)cc1 737552616 582711415 /nfs/dbraw/zinc/71/14/15/582711415.db2.gz NKPJZJACZMQMBY-SECBINFHSA-N 0 0 190.202 0.903 20 30 ACEDRN C=CCNC(=O)COC(F)F 378948768 582712189 /nfs/dbraw/zinc/71/21/89/582712189.db2.gz NRPCJJZUAPIOBZ-UHFFFAOYSA-N 0 0 165.139 0.528 20 30 ACEDRN C=C[C@H](C)NC(=O)CCOC 378916726 582712731 /nfs/dbraw/zinc/71/27/31/582712731.db2.gz MZJQTYQSVZJHOO-ZETCQYMHSA-N 0 0 157.213 0.714 20 30 ACEDRN C#CCN(CC)C(=O)NOCC1CC1 838603910 582719589 /nfs/dbraw/zinc/71/95/89/582719589.db2.gz FWEAJRQPPFRQGZ-UHFFFAOYSA-N 0 0 196.250 0.993 20 30 ACEDRN C#CCCOC(=O)CC1(O)CCC1 838212197 582717081 /nfs/dbraw/zinc/71/70/81/582717081.db2.gz NCHUCPZXPFNAAK-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1C[C@H]1C(C)C 838075859 582715870 /nfs/dbraw/zinc/71/58/70/582715870.db2.gz AHMMVNVKFLMRST-DTWKUNHWSA-N 0 0 183.251 0.696 20 30 ACEDRN CON=CC(=O)N[C@@H]1C[C@H]1C(C)C 838077980 582715879 /nfs/dbraw/zinc/71/58/79/582715879.db2.gz FOVUYIOVKSDSOV-JGVFFNPUSA-N 0 0 184.239 0.779 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H]1C(C)C 838085923 582716776 /nfs/dbraw/zinc/71/67/76/582716776.db2.gz ONNUPRJPHCOBEQ-JGVFFNPUSA-N 0 0 151.209 0.780 20 30 ACEDRN CC#CCOC(=O)CC1(O)CCC1 838212202 582716964 /nfs/dbraw/zinc/71/69/64/582716964.db2.gz NFLFGSBPQVAGPI-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN C#CCNC(=O)NCc1cc(C)n[nH]1 738447240 582717075 /nfs/dbraw/zinc/71/70/75/582717075.db2.gz BMUFFOHSMPPLNQ-UHFFFAOYSA-N 0 0 192.222 0.151 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]2COC[C@@H]21 838230649 582717142 /nfs/dbraw/zinc/71/71/42/582717142.db2.gz YLZWORHCSCIVPT-ZJUUUORDSA-N 0 0 193.246 0.647 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 838253108 582717490 /nfs/dbraw/zinc/71/74/90/582717490.db2.gz RPSWMAWLRKDMAZ-KXUCPTDWSA-N 0 0 195.262 0.840 20 30 ACEDRN CON=CC(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 838250116 582717557 /nfs/dbraw/zinc/71/75/57/582717557.db2.gz FVUXWCJIAZYUIW-HRDYMLBCSA-N 0 0 196.250 0.923 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CCC[C@@H]2C[C@H]12 838253109 582717782 /nfs/dbraw/zinc/71/77/82/582717782.db2.gz RPSWMAWLRKDMAZ-UTLUCORTSA-N 0 0 195.262 0.840 20 30 ACEDRN C#CCOC(=O)CC1(O)CCC1 838214044 582718063 /nfs/dbraw/zinc/71/80/63/582718063.db2.gz OVMKJERBCMDFBU-UHFFFAOYSA-N 0 0 168.192 0.468 20 30 ACEDRN CON=CC(=O)N[C@H]1CCC[C@@H]2C[C@H]12 838250120 582718084 /nfs/dbraw/zinc/71/80/84/582718084.db2.gz FVUXWCJIAZYUIW-VGMNWLOBSA-N 0 0 196.250 0.923 20 30 ACEDRN COC(=O)[C@H](C)OC(=O)C#CC1CC1 838368078 582718228 /nfs/dbraw/zinc/71/82/28/582718228.db2.gz ZORXNUCHSSWUIE-ZETCQYMHSA-N 0 0 196.202 0.505 20 30 ACEDRN O=C(C#CC1CC1)OC[C@@H]1CCOC1 838366961 582718250 /nfs/dbraw/zinc/71/82/50/582718250.db2.gz XHBYPYQYSRNAKE-SNVBAGLBSA-N 0 0 194.230 0.980 20 30 ACEDRN C[C@H](O)COC(=O)C#CC1CC1 838366298 582718277 /nfs/dbraw/zinc/71/82/77/582718277.db2.gz TXHXKSKYBPMSEC-ZETCQYMHSA-N 0 0 168.192 0.324 20 30 ACEDRN C[C@H](CO)COC(=O)C#CC1CC1 838366984 582718314 /nfs/dbraw/zinc/71/83/14/582718314.db2.gz YHMGVWMRCZRAEZ-MRVPVSSYSA-N 0 0 182.219 0.571 20 30 ACEDRN C[C@@H](O)COC(=O)C#CC1CC1 838366297 582718325 /nfs/dbraw/zinc/71/83/25/582718325.db2.gz TXHXKSKYBPMSEC-SSDOTTSWSA-N 0 0 168.192 0.324 20 30 ACEDRN O=C(C#CC1CC1)O[C@@H]1CCOC1 838366087 582718339 /nfs/dbraw/zinc/71/83/39/582718339.db2.gz INPRQGJAKVLDSY-SECBINFHSA-N 0 0 180.203 0.732 20 30 ACEDRN CCOCCOC(=O)C#CC1CC1 838366918 582718346 /nfs/dbraw/zinc/71/83/46/582718346.db2.gz UVUQTLVHTNSDQN-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C[C@@H](CO)COC(=O)C#CC1CC1 838366985 582718393 /nfs/dbraw/zinc/71/83/93/582718393.db2.gz YHMGVWMRCZRAEZ-QMMMGPOBSA-N 0 0 182.219 0.571 20 30 ACEDRN CC(C)(C)C#CC(=O)OCC(N)=O 838377955 582718433 /nfs/dbraw/zinc/71/84/33/582718433.db2.gz SYRWZHRTNKBISG-UHFFFAOYSA-N 0 0 183.207 0.064 20 30 ACEDRN CC(C)(C)C#CC(=O)OCCO 838373544 582718435 /nfs/dbraw/zinc/71/84/35/582718435.db2.gz PXGVFGNKCRADJL-UHFFFAOYSA-N 0 0 170.208 0.571 20 30 ACEDRN O=C(C#CC1CC1)OCc1cc[nH]n1 838366237 582718437 /nfs/dbraw/zinc/71/84/37/582718437.db2.gz QGGWCLZNXWFFAB-UHFFFAOYSA-N 0 0 190.202 0.866 20 30 ACEDRN COC[C@H](C)OC(=O)C#CC1CC1 838366991 582718438 /nfs/dbraw/zinc/71/84/38/582718438.db2.gz YKVULDIRDBNKEW-QMMMGPOBSA-N 0 0 182.219 0.978 20 30 ACEDRN CO[C@@H](C)COC(=O)C#CC1CC1 838366708 582718451 /nfs/dbraw/zinc/71/84/51/582718451.db2.gz LGMZZEXVLNZKLH-QMMMGPOBSA-N 0 0 182.219 0.978 20 30 ACEDRN O=C(C#CC1CC1)OCCCCO 838367568 582718478 /nfs/dbraw/zinc/71/84/78/582718478.db2.gz NQUSODOGUYQAPJ-UHFFFAOYSA-N 0 0 182.219 0.716 20 30 ACEDRN CCC(=O)COC(=O)C#CC1CC1 838367465 582718490 /nfs/dbraw/zinc/71/84/90/582718490.db2.gz LEXMSEZIZAXFFF-UHFFFAOYSA-N 0 0 180.203 0.922 20 30 ACEDRN O=C(C#CC1CC1)OCc1cn[nH]c1 838366236 582718533 /nfs/dbraw/zinc/71/85/33/582718533.db2.gz QCOXLFRUNHTJMB-UHFFFAOYSA-N 0 0 190.202 0.866 20 30 ACEDRN CCOC(=O)COC(=O)C#CC1CC1 838366137 582718547 /nfs/dbraw/zinc/71/85/47/582718547.db2.gz KOGQBAOFCDLMJO-UHFFFAOYSA-N 0 0 196.202 0.506 20 30 ACEDRN COC[C@@H](C)OC(=O)C#CC1CC1 838366990 582718600 /nfs/dbraw/zinc/71/86/00/582718600.db2.gz YKVULDIRDBNKEW-MRVPVSSYSA-N 0 0 182.219 0.978 20 30 ACEDRN O=C(C#CC1CC1)OC[C@H]1CCOC1 838366960 582718607 /nfs/dbraw/zinc/71/86/07/582718607.db2.gz XHBYPYQYSRNAKE-JTQLQIEISA-N 0 0 194.230 0.980 20 30 ACEDRN O=C(C#CC1CC1)OCCCO 838367738 582718687 /nfs/dbraw/zinc/71/86/87/582718687.db2.gz QQBGWWBPEFGPTC-UHFFFAOYSA-N 0 0 168.192 0.325 20 30 ACEDRN C#CCOC(=O)C#CC1CC1 838370232 582718713 /nfs/dbraw/zinc/71/87/13/582718713.db2.gz QNYWWMNZNDKUDC-UHFFFAOYSA-N 0 0 148.161 0.576 20 30 ACEDRN COC(=O)[C@@H](C)OC(=O)C#CC1CC1 838368076 582718755 /nfs/dbraw/zinc/71/87/55/582718755.db2.gz ZORXNUCHSSWUIE-SSDOTTSWSA-N 0 0 196.202 0.505 20 30 ACEDRN O=C(C#CC1CC1)OCCF 838366443 582718781 /nfs/dbraw/zinc/71/87/81/582718781.db2.gz VOTFNLGRPGUBTP-UHFFFAOYSA-N 0 0 156.156 0.913 20 30 ACEDRN COCCOC(=O)C#CC1CC1 838366859 582718801 /nfs/dbraw/zinc/71/88/01/582718801.db2.gz SJLIJIRZOQXDPG-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN CO[C@H](C)COC(=O)C#CC1CC1 838366707 582718828 /nfs/dbraw/zinc/71/88/28/582718828.db2.gz LGMZZEXVLNZKLH-MRVPVSSYSA-N 0 0 182.219 0.978 20 30 ACEDRN COCCCOC(=O)C#CC1CC1 838366964 582718851 /nfs/dbraw/zinc/71/88/51/582718851.db2.gz XQBHRZUONVZCJZ-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN O=C(C#CC1CC1)O[C@H]1CCOC1 838366088 582718858 /nfs/dbraw/zinc/71/88/58/582718858.db2.gz INPRQGJAKVLDSY-VIFPVBQESA-N 0 0 180.203 0.732 20 30 ACEDRN C[C@H](O)COC(=O)C#CC(C)(C)C 838371312 582718953 /nfs/dbraw/zinc/71/89/53/582718953.db2.gz KHKULKYRBPLQGR-QMMMGPOBSA-N 0 0 184.235 0.960 20 30 ACEDRN C[C@@H](O)COC(=O)C#CC(C)(C)C 838371311 582718962 /nfs/dbraw/zinc/71/89/62/582718962.db2.gz KHKULKYRBPLQGR-MRVPVSSYSA-N 0 0 184.235 0.960 20 30 ACEDRN CC#CCNC(=O)NOCC1CC1 838611306 582719249 /nfs/dbraw/zinc/71/92/49/582719249.db2.gz BSHOLXPRNCJBFT-UHFFFAOYSA-N 0 0 182.223 0.651 20 30 ACEDRN CCOC1CN(C(=O)NCCC#N)C1 838573280 582719449 /nfs/dbraw/zinc/71/94/49/582719449.db2.gz LJFLTWLRWXKEFM-UHFFFAOYSA-N 0 0 197.238 0.330 20 30 ACEDRN CC#CCN(C)C(=O)NOCC1CC1 838613529 582719484 /nfs/dbraw/zinc/71/94/84/582719484.db2.gz GFDKIFAKSHVKFU-UHFFFAOYSA-N 0 0 196.250 0.993 20 30 ACEDRN C#CCCNC(=O)NOCC1CC1 838609935 582719773 /nfs/dbraw/zinc/71/97/73/582719773.db2.gz QKVGMFDJVMEOMU-UHFFFAOYSA-N 0 0 182.223 0.651 20 30 ACEDRN C#CCCCNC(=O)N[C@H]1C[C@@H](O)C1 838498713 582719776 /nfs/dbraw/zinc/71/97/76/582719776.db2.gz CENIXRXFOHNARS-DTORHVGOSA-N 0 0 196.250 0.222 20 30 ACEDRN C#CCCCNC(=O)NOCC=C 838707170 582720129 /nfs/dbraw/zinc/72/01/29/582720129.db2.gz XVBZKHXHFOFHCA-UHFFFAOYSA-N 0 0 182.223 0.817 20 30 ACEDRN C=CCONC(=O)N1CC[C@@H]1C 838704601 582719951 /nfs/dbraw/zinc/71/99/51/582719951.db2.gz TYKPWMSNKPUUCV-ZETCQYMHSA-N 0 0 170.212 0.908 20 30 ACEDRN C#C[C@H](C)NC(=O)NOCC1CC1 838615236 582719999 /nfs/dbraw/zinc/71/99/99/582719999.db2.gz YEUTWYYKBWHHPF-ZETCQYMHSA-N 0 0 182.223 0.649 20 30 ACEDRN C#C[C@@H](NC(=O)N(C)OC)C(C)C 838595963 582720054 /nfs/dbraw/zinc/72/00/54/582720054.db2.gz SPSUIOZOQOSAJU-MRVPVSSYSA-N 0 0 184.239 0.847 20 30 ACEDRN C#C[C@H](NC(=O)N(C)OC)C(C)C 838595964 582720125 /nfs/dbraw/zinc/72/01/25/582720125.db2.gz SPSUIOZOQOSAJU-QMMMGPOBSA-N 0 0 184.239 0.847 20 30 ACEDRN C=CCONC(=O)NCCOCC 838702873 582720139 /nfs/dbraw/zinc/72/01/39/582720139.db2.gz YEJDGXAJGJKFIV-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN C=CCONC(=O)N1CCC1 838702737 582720178 /nfs/dbraw/zinc/72/01/78/582720178.db2.gz VFTXSUKULLJQAD-UHFFFAOYSA-N 0 0 156.185 0.519 20 30 ACEDRN C=CCONC(=O)N1CCN(C)CC1 838702788 582720183 /nfs/dbraw/zinc/72/01/83/582720183.db2.gz WFRXOBCCCLRHEQ-UHFFFAOYSA-N 0 0 199.254 0.061 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](C#C)C(C)C 838598956 582720244 /nfs/dbraw/zinc/72/02/44/582720244.db2.gz YMUPHQDAZYUPSU-JTQLQIEISA-N 0 0 192.262 0.919 20 30 ACEDRN C=CCONC(=O)NCC(F)F 838706525 582720256 /nfs/dbraw/zinc/72/02/56/582720256.db2.gz QWNAZECJYAWEAA-UHFFFAOYSA-N 0 0 180.154 0.668 20 30 ACEDRN C=CCONC(=O)N1CC[C@H]1C 838704599 582720508 /nfs/dbraw/zinc/72/05/08/582720508.db2.gz TYKPWMSNKPUUCV-SSDOTTSWSA-N 0 0 170.212 0.908 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOCC1CC1 838615230 582720573 /nfs/dbraw/zinc/72/05/73/582720573.db2.gz YEUTWYYKBWHHPF-SSDOTTSWSA-N 0 0 182.223 0.649 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](C#C)C(C)C 838598958 582720605 /nfs/dbraw/zinc/72/06/05/582720605.db2.gz YMUPHQDAZYUPSU-SNVBAGLBSA-N 0 0 192.262 0.919 20 30 ACEDRN C=CCONC(=O)NCCSC 838704747 582720617 /nfs/dbraw/zinc/72/06/17/582720617.db2.gz ZCYZKBNKLVDNGK-UHFFFAOYSA-N 0 0 190.268 0.766 20 30 ACEDRN C#CCCNC(=O)NOCC=C 838708029 582720627 /nfs/dbraw/zinc/72/06/27/582720627.db2.gz KZNRWNDPXMVCLE-UHFFFAOYSA-N 0 0 168.196 0.427 20 30 ACEDRN C=CCONC(=O)N1CC[C@H](F)C1 838713912 582720786 /nfs/dbraw/zinc/72/07/86/582720786.db2.gz VWQNZNHCRHBQSK-ZETCQYMHSA-N 0 0 188.202 0.857 20 30 ACEDRN C=CCONC(=O)NC[C@@H](C)OC 838710357 582720792 /nfs/dbraw/zinc/72/07/92/582720792.db2.gz WGOGREXCNMLKFK-SSDOTTSWSA-N 0 0 188.227 0.438 20 30 ACEDRN C#CCN(C(=O)NOCC=C)C1CC1 838710828 582720913 /nfs/dbraw/zinc/72/09/13/582720913.db2.gz CXPGCVIWXHSMHW-UHFFFAOYSA-N 0 0 194.234 0.911 20 30 ACEDRN C=CCONC(=O)NCCCF 838709394 582720930 /nfs/dbraw/zinc/72/09/30/582720930.db2.gz XRMZPRIJASVYMC-UHFFFAOYSA-N 0 0 176.191 0.763 20 30 ACEDRN C#CCN(CC)Cc1cnccn1 838806371 582720947 /nfs/dbraw/zinc/72/09/47/582720947.db2.gz PMTXOYYEKZNDHP-UHFFFAOYSA-N 0 0 175.235 0.932 20 30 ACEDRN C#CCOCCNC(=O)NOCC=C 838712942 582720971 /nfs/dbraw/zinc/72/09/71/582720971.db2.gz VKYVYWCSTYUEHT-UHFFFAOYSA-N 0 0 198.222 0.053 20 30 ACEDRN C=CCONC(=O)N[C@@H](C)C=C 838711509 582721003 /nfs/dbraw/zinc/72/10/03/582721003.db2.gz JBUUTROBPXPNCV-ZETCQYMHSA-N 0 0 170.212 0.978 20 30 ACEDRN C=CCONC(=O)NCC(=C)C 838709857 582721005 /nfs/dbraw/zinc/72/10/05/582721005.db2.gz NAFDKPKMYPCZHJ-UHFFFAOYSA-N 0 0 170.212 0.979 20 30 ACEDRN C=CCONC(=O)N1CC[C@@H](F)C1 838713911 582721073 /nfs/dbraw/zinc/72/10/73/582721073.db2.gz VWQNZNHCRHBQSK-SSDOTTSWSA-N 0 0 188.202 0.857 20 30 ACEDRN C=CCONC(=O)N1CCCCO1 838710885 582721122 /nfs/dbraw/zinc/72/11/22/582721122.db2.gz LXVJCJLPRYTBFC-UHFFFAOYSA-N 0 0 186.211 0.841 20 30 ACEDRN C=CCONC(=O)N1CC(F)C1 838712980 582721220 /nfs/dbraw/zinc/72/12/20/582721220.db2.gz WCRDRQIHJZSSIL-UHFFFAOYSA-N 0 0 174.175 0.467 20 30 ACEDRN C=CCONC(=O)N1CCO[C@@H]2C[C@@H]21 838713601 582721238 /nfs/dbraw/zinc/72/12/38/582721238.db2.gz QZCWSPYRBOWTNT-JGVFFNPUSA-N 0 0 198.222 0.287 20 30 ACEDRN C=CCONC(=O)NC[C@H](C)OC 838710358 582721245 /nfs/dbraw/zinc/72/12/45/582721245.db2.gz WGOGREXCNMLKFK-ZETCQYMHSA-N 0 0 188.227 0.438 20 30 ACEDRN C=CCONC(=O)NCCC#CC 838711542 582721270 /nfs/dbraw/zinc/72/12/70/582721270.db2.gz JOCXBFZWFUMHDH-UHFFFAOYSA-N 0 0 182.223 0.817 20 30 ACEDRN C=CCONC(=O)N[C@H](C)C=C 838711508 582721309 /nfs/dbraw/zinc/72/13/09/582721309.db2.gz JBUUTROBPXPNCV-SSDOTTSWSA-N 0 0 170.212 0.978 20 30 ACEDRN C=CCONC(=O)N(C)CC=C 838710443 582721373 /nfs/dbraw/zinc/72/13/73/582721373.db2.gz ZEBKZPWXORXYKW-UHFFFAOYSA-N 0 0 170.212 0.931 20 30 ACEDRN C=CCONC(=O)NCC#CC 838714069 582721409 /nfs/dbraw/zinc/72/14/09/582721409.db2.gz ZANSEXBXRQAFGG-UHFFFAOYSA-N 0 0 168.196 0.427 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NOCC=C 838713599 582721411 /nfs/dbraw/zinc/72/14/11/582721411.db2.gz QXTSBGCUWWINAC-QMMMGPOBSA-N 0 0 182.223 0.815 20 30 ACEDRN C#C[C@H](CC)NC(=O)NOCC=C 838713598 582721415 /nfs/dbraw/zinc/72/14/15/582721415.db2.gz QXTSBGCUWWINAC-MRVPVSSYSA-N 0 0 182.223 0.815 20 30 ACEDRN C=CCONC(=O)NCC(C)(C)C#N 838711540 582721438 /nfs/dbraw/zinc/72/14/38/582721438.db2.gz JNZGCBOVOPWUHI-UHFFFAOYSA-N 0 0 197.238 0.953 20 30 ACEDRN C=CCONC(=O)N1CCO[C@H]2C[C@H]21 838713602 582721470 /nfs/dbraw/zinc/72/14/70/582721470.db2.gz QZCWSPYRBOWTNT-SFYZADRCSA-N 0 0 198.222 0.287 20 30 ACEDRN C#CCN(CC)Cc1cnn(CC)n1 838806898 582721480 /nfs/dbraw/zinc/72/14/80/582721480.db2.gz WAJZMZUJYINDBH-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN C#CCN(CC#CC)Cc1cnccn1 838841505 582722009 /nfs/dbraw/zinc/72/20/09/582722009.db2.gz PSVUBWOSIPIWEH-UHFFFAOYSA-N 0 0 199.257 0.935 20 30 ACEDRN C#CCN(CC)Cc1cnnn1CC 838862986 582722394 /nfs/dbraw/zinc/72/23/94/582722394.db2.gz PHZYJVHWORQULN-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN C#CCCCC(=O)OCc1cn[nH]n1 838897739 582723385 /nfs/dbraw/zinc/72/33/85/582723385.db2.gz KHUSAMXUNSNVJV-UHFFFAOYSA-N 0 0 193.206 0.651 20 30 ACEDRN C#C[C@H](C)N(C)Cc1cnnn1CC 838969270 582723792 /nfs/dbraw/zinc/72/37/92/582723792.db2.gz CVRFQINIAQTFQT-VIFPVBQESA-N 0 0 192.266 0.752 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1cnnn1CC 838969269 582723970 /nfs/dbraw/zinc/72/39/70/582723970.db2.gz CVRFQINIAQTFQT-SECBINFHSA-N 0 0 192.266 0.752 20 30 ACEDRN C=C[C@@H](C)NCc1cnn(CC)n1 838977294 582724272 /nfs/dbraw/zinc/72/42/72/582724272.db2.gz JYWZOMNPFRTUDQ-MRVPVSSYSA-N 0 0 180.255 0.962 20 30 ACEDRN C=CCCC(=O)O[C@]1(C)CNC(=O)C1 838996727 582724293 /nfs/dbraw/zinc/72/42/93/582724293.db2.gz NYDMIAXEDMZGMY-JTQLQIEISA-N 0 0 197.234 0.774 20 30 ACEDRN C=CCCC(=O)O[C@@]1(C)CNC(=O)C1 838996731 582724399 /nfs/dbraw/zinc/72/43/99/582724399.db2.gz NYDMIAXEDMZGMY-SNVBAGLBSA-N 0 0 197.234 0.774 20 30 ACEDRN C=C[C@H](C)NCc1cnn(CC)n1 838977295 582724449 /nfs/dbraw/zinc/72/44/49/582724449.db2.gz JYWZOMNPFRTUDQ-QMMMGPOBSA-N 0 0 180.255 0.962 20 30 ACEDRN C=CCCN(C)CCS(C)(=O)=O 739912886 582724663 /nfs/dbraw/zinc/72/46/63/582724663.db2.gz XJBSSYFRRUZUAI-UHFFFAOYSA-N 0 0 191.296 0.539 20 30 ACEDRN C#C[C@@H](CC)NCc1cnn(CC)n1 839088020 582724839 /nfs/dbraw/zinc/72/48/39/582724839.db2.gz KHMYOVSSCGZQPK-VIFPVBQESA-N 0 0 192.266 0.799 20 30 ACEDRN CCC(=O)CCN(CC#N)CCOC 839083813 582724924 /nfs/dbraw/zinc/72/49/24/582724924.db2.gz QXJIAHCNOYIGLQ-UHFFFAOYSA-N 0 0 198.266 0.828 20 30 ACEDRN C#C[C@H](CC)NCc1cnn(CC)n1 839088019 582724987 /nfs/dbraw/zinc/72/49/87/582724987.db2.gz KHMYOVSSCGZQPK-SECBINFHSA-N 0 0 192.266 0.799 20 30 ACEDRN C=CCNCc1cnn(CC)n1 839031843 582725173 /nfs/dbraw/zinc/72/51/73/582725173.db2.gz WOYLJZDPBRMIIJ-UHFFFAOYSA-N 0 0 166.228 0.574 20 30 ACEDRN C#C[C@H](C)N(C)Cc1cnn(CC)n1 839062440 582725245 /nfs/dbraw/zinc/72/52/45/582725245.db2.gz QPHQQFTZXGMZSM-VIFPVBQESA-N 0 0 192.266 0.752 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1cnn(CC)n1 839062438 582725356 /nfs/dbraw/zinc/72/53/56/582725356.db2.gz QPHQQFTZXGMZSM-SECBINFHSA-N 0 0 192.266 0.752 20 30 ACEDRN C=C(C)CNCc1cnn(CC)n1 839029733 582725417 /nfs/dbraw/zinc/72/54/17/582725417.db2.gz JMLCTPAJEQHSBQ-UHFFFAOYSA-N 0 0 180.255 0.964 20 30 ACEDRN C#CCNC(=O)N(C)Cc1ccon1 740025239 582725647 /nfs/dbraw/zinc/72/56/47/582725647.db2.gz HJZHOJAWIXBURW-UHFFFAOYSA-N 0 0 193.206 0.449 20 30 ACEDRN C=CCN(C)Cc1cnn(CC)n1 839018400 582725673 /nfs/dbraw/zinc/72/56/73/582725673.db2.gz JMNQYIMBRZAVKC-UHFFFAOYSA-N 0 0 180.255 0.916 20 30 ACEDRN C#CC[C@H](NC[C@@H]1C[C@H]1C)C(=O)OC 839169389 582725903 /nfs/dbraw/zinc/72/59/03/582725903.db2.gz SHACCEHKVQCIDL-UTLUCORTSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CC[C@H](NCC1(C)CC1)C(=O)OC 839170052 582725951 /nfs/dbraw/zinc/72/59/51/582725951.db2.gz VQYQUXLGDRLXHL-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC[C@H](NC[C@H]1C[C@@H]1C)C(=O)OC 839169386 582725991 /nfs/dbraw/zinc/72/59/91/582725991.db2.gz SHACCEHKVQCIDL-AEJSXWLSSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CC[C@@H](NC1CC(C)C1)C(=O)OC 839168881 582726020 /nfs/dbraw/zinc/72/60/20/582726020.db2.gz OACFRXCKVPXRID-UDNWOFFPSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC[C@@H](NCC1(C)CC1)C(=O)OC 839170050 582726039 /nfs/dbraw/zinc/72/60/39/582726039.db2.gz VQYQUXLGDRLXHL-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC[C@H](N[C@@H](C)COC)C(=O)OC 839170123 582726095 /nfs/dbraw/zinc/72/60/95/582726095.db2.gz XPXMDCQWVLIQJA-IUCAKERBSA-N 0 0 199.250 0.176 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1cnsn1 839120526 582726116 /nfs/dbraw/zinc/72/61/16/582726116.db2.gz MNFGWGOQTMNKJP-RXMQYKEDSA-N 0 0 196.235 0.681 20 30 ACEDRN C#CC[C@@H](NCC(C)C)C(=O)OC 839168023 582726118 /nfs/dbraw/zinc/72/61/18/582726118.db2.gz HUNWKVUKTGBLEK-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CC[C@H](NCC1CC1)C(=O)OC 839165933 582726126 /nfs/dbraw/zinc/72/61/26/582726126.db2.gz HDMADPGPSIJRDP-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C=CCCOC(=O)C1=NNC(=O)CC1 740175172 582726137 /nfs/dbraw/zinc/72/61/37/582726137.db2.gz BJLRDUCEUZXZCR-UHFFFAOYSA-N 0 0 196.206 0.372 20 30 ACEDRN C#CC[C@H](N[C@H]1CC[C@@H]1C)C(=O)OC 839167418 582726171 /nfs/dbraw/zinc/72/61/71/582726171.db2.gz DCFWZPOPIPEWED-GUBZILKMSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC[C@@H](N[C@H](C)COC)C(=O)OC 839170124 582726386 /nfs/dbraw/zinc/72/63/86/582726386.db2.gz XPXMDCQWVLIQJA-RKDXNWHRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CC[C@@H](N[C@@H](C)COC)C(=O)OC 839170122 582726400 /nfs/dbraw/zinc/72/64/00/582726400.db2.gz XPXMDCQWVLIQJA-DTWKUNHWSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CC[C@H](NC[C@@H]1C[C@@H]1C)C(=O)OC 839169388 582726413 /nfs/dbraw/zinc/72/64/13/582726413.db2.gz SHACCEHKVQCIDL-GUBZILKMSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CC[C@@H](NCC1CC1)C(=O)OC 839165929 582726418 /nfs/dbraw/zinc/72/64/18/582726418.db2.gz HDMADPGPSIJRDP-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC[C@H](NC1CC(C)C1)C(=O)OC 839168880 582726430 /nfs/dbraw/zinc/72/64/30/582726430.db2.gz OACFRXCKVPXRID-RTBKNWGFSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC[C@H](N[C@H](C)COC)C(=O)OC 839170121 582726465 /nfs/dbraw/zinc/72/64/65/582726465.db2.gz XPXMDCQWVLIQJA-BDAKNGLRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CC[C@H](N[C@@H]1CC[C@H]1C)C(=O)OC 839167417 582726516 /nfs/dbraw/zinc/72/65/16/582726516.db2.gz DCFWZPOPIPEWED-BBBLOLIVSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1cnsn1 839120527 582726545 /nfs/dbraw/zinc/72/65/45/582726545.db2.gz MNFGWGOQTMNKJP-YFKPBYRVSA-N 0 0 196.235 0.681 20 30 ACEDRN C#CC[C@H](N[C@H]1CC[C@H]1C)C(=O)OC 839167420 582726555 /nfs/dbraw/zinc/72/65/55/582726555.db2.gz DCFWZPOPIPEWED-UTLUCORTSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC[C@H](NCC(C)C)C(=O)OC 839168025 582726567 /nfs/dbraw/zinc/72/65/67/582726567.db2.gz HUNWKVUKTGBLEK-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCCNC(=O)Nc1cnsn1 839113511 582726583 /nfs/dbraw/zinc/72/65/83/582726583.db2.gz MLSUAGNUDFOPFW-UHFFFAOYSA-N 0 0 196.235 0.683 20 30 ACEDRN C#CCN(C)C(=O)Nc1cnsn1 839124481 582726626 /nfs/dbraw/zinc/72/66/26/582726626.db2.gz ZJFFKDAVDQTIHW-UHFFFAOYSA-N 0 0 196.235 0.635 20 30 ACEDRN C#CC[C@H](NC[C@H]1C[C@H]1C)C(=O)OC 839169387 582726660 /nfs/dbraw/zinc/72/66/60/582726660.db2.gz SHACCEHKVQCIDL-BBBLOLIVSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CC[C@H](N[C@@H]1CC[C@@H]1C)C(=O)OC 839167416 582726691 /nfs/dbraw/zinc/72/66/91/582726691.db2.gz DCFWZPOPIPEWED-AEJSXWLSSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN[C@@H](C)c1ccn(C)n1 839195924 582727116 /nfs/dbraw/zinc/72/71/16/582727116.db2.gz JAFQEHFJCFUCDS-QMMMGPOBSA-N 0 0 163.224 0.704 20 30 ACEDRN C#CCN[C@H](C)c1ccn(C)n1 839195922 582727715 /nfs/dbraw/zinc/72/77/15/582727715.db2.gz JAFQEHFJCFUCDS-MRVPVSSYSA-N 0 0 163.224 0.704 20 30 ACEDRN C=CCCOC(=O)C1(C(=O)NC)CC1 740245131 582728110 /nfs/dbraw/zinc/72/81/10/582728110.db2.gz SNDGFEARSJWZSR-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](COC)C1 740465262 582728201 /nfs/dbraw/zinc/72/82/01/582728201.db2.gz OTYYOQZEOUEJKD-VIFPVBQESA-N 0 0 196.250 0.298 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](COC)C1 740465261 582728735 /nfs/dbraw/zinc/72/87/35/582728735.db2.gz OTYYOQZEOUEJKD-SECBINFHSA-N 0 0 196.250 0.298 20 30 ACEDRN C#CC(C)(C)NC(=O)C1(CC)COC1 839279178 582728787 /nfs/dbraw/zinc/72/87/87/582728787.db2.gz BGGKDUPHRMXTJQ-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCOC(=O)NCc1ncc[nH]1 867012165 582729277 /nfs/dbraw/zinc/72/92/77/582729277.db2.gz BQGRIKBLPIGMCN-UHFFFAOYSA-N 0 0 193.206 0.659 20 30 ACEDRN C#CCNC(=O)[C@H](CC)C(=O)OCC 839464622 582729499 /nfs/dbraw/zinc/72/94/99/582729499.db2.gz HBLBPYOAVYHMRS-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN CON=C(C)c1c(C)[nH]c(=O)[nH]c1=O 839411484 582729634 /nfs/dbraw/zinc/72/96/34/582729634.db2.gz OUNQHDBQVVOJBM-UHFFFAOYSA-N 0 0 197.194 0.567 20 30 ACEDRN C#CCNC(=O)[C@@H](CC)C(=O)OCC 839464620 582729678 /nfs/dbraw/zinc/72/96/78/582729678.db2.gz HBLBPYOAVYHMRS-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN C=CCCn1ccc(C=NO)nc1=O 740872229 582730088 /nfs/dbraw/zinc/73/00/88/582730088.db2.gz JGSJWUVWVQSICM-UHFFFAOYSA-N 0 0 193.206 0.628 20 30 ACEDRN C#CCNC(=O)CC1(O)CCCCC1 740743467 582730230 /nfs/dbraw/zinc/73/02/30/582730230.db2.gz OTQWODYBDYJDNS-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN CCN(C[C@H](C)C#N)Cn1cnnc1 740759500 582730273 /nfs/dbraw/zinc/73/02/73/582730273.db2.gz MHXOWLIHUACBHD-SECBINFHSA-N 0 0 193.254 0.717 20 30 ACEDRN CCN(C[C@@H](C)C#N)Cn1cnnc1 740759501 582730492 /nfs/dbraw/zinc/73/04/92/582730492.db2.gz MHXOWLIHUACBHD-VIFPVBQESA-N 0 0 193.254 0.717 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CCCCN1C 741146963 582731280 /nfs/dbraw/zinc/73/12/80/582731280.db2.gz RNQROHYABODBII-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)C[C@H](C)O 741073440 582731322 /nfs/dbraw/zinc/73/13/22/582731322.db2.gz HKJFIDPBJOQPMP-IUCAKERBSA-N 0 0 198.266 0.326 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCCCN1C 741146966 582731436 /nfs/dbraw/zinc/73/14/36/582731436.db2.gz RNQROHYABODBII-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCNC(=O)N[C@H](CCO)C1CC1 741406784 582731496 /nfs/dbraw/zinc/73/14/96/582731496.db2.gz ZSKHGDTUGYYBRV-SECBINFHSA-N 0 0 196.250 0.080 20 30 ACEDRN CCN(CC1OCCO1)C[C@@H](C)C#N 741157271 582731545 /nfs/dbraw/zinc/73/15/45/582731545.db2.gz IMDKPZQINAGUBS-VIFPVBQESA-N 0 0 198.266 0.841 20 30 ACEDRN CC#CCOC(=O)C1CN(C(C)=O)C1 788156326 582731560 /nfs/dbraw/zinc/73/15/60/582731560.db2.gz KKTOIMDZJHGWPP-UHFFFAOYSA-N 0 0 195.218 0.031 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)C1CC=CC1 741111626 582731580 /nfs/dbraw/zinc/73/15/80/582731580.db2.gz UEIACRAONFOOKC-MRVPVSSYSA-N 0 0 192.218 0.407 20 30 ACEDRN C=CCCOC(=O)C1CN(C(C)=O)C1 788155132 582731599 /nfs/dbraw/zinc/73/15/99/582731599.db2.gz KAOSVRGOPHKPKY-UHFFFAOYSA-N 0 0 197.234 0.584 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)C1CC=CC1 741111627 582731601 /nfs/dbraw/zinc/73/16/01/582731601.db2.gz UEIACRAONFOOKC-QMMMGPOBSA-N 0 0 192.218 0.407 20 30 ACEDRN CC#CC(=O)NCc1cnn(C)c1C 788310291 582731677 /nfs/dbraw/zinc/73/16/77/582731677.db2.gz XAHRCYYOBBVNDE-UHFFFAOYSA-N 0 0 191.234 0.368 20 30 ACEDRN Cc1cnc(C(=O)NCCC#N)cn1 218681910 582731764 /nfs/dbraw/zinc/73/17/64/582731764.db2.gz ACYBSDVEQRYCRQ-UHFFFAOYSA-N 0 0 190.206 0.429 20 30 ACEDRN C#CCNC(=O)N[C@@H](CCO)C1CC1 741406785 582731856 /nfs/dbraw/zinc/73/18/56/582731856.db2.gz ZSKHGDTUGYYBRV-VIFPVBQESA-N 0 0 196.250 0.080 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@H]1CCCCN1C 741146965 582731937 /nfs/dbraw/zinc/73/19/37/582731937.db2.gz RNQROHYABODBII-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)C[C@@H](C)O 741073441 582731989 /nfs/dbraw/zinc/73/19/89/582731989.db2.gz HKJFIDPBJOQPMP-RKDXNWHRSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)C[C@H](C)O 741073438 582732096 /nfs/dbraw/zinc/73/20/96/582732096.db2.gz HKJFIDPBJOQPMP-BDAKNGLRSA-N 0 0 198.266 0.326 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H]1CCCCN1C 741146964 582732160 /nfs/dbraw/zinc/73/21/60/582732160.db2.gz RNQROHYABODBII-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)C[C@@H](C)O 741073439 582732218 /nfs/dbraw/zinc/73/22/18/582732218.db2.gz HKJFIDPBJOQPMP-DTWKUNHWSA-N 0 0 198.266 0.326 20 30 ACEDRN CCN(CC1OCCO1)C[C@H](C)C#N 741157270 582732256 /nfs/dbraw/zinc/73/22/56/582732256.db2.gz IMDKPZQINAGUBS-SECBINFHSA-N 0 0 198.266 0.841 20 30 ACEDRN O=C1CN(N=CC2CCCC2)C(=O)N1 741847593 582732535 /nfs/dbraw/zinc/73/25/35/582732535.db2.gz NMMUGXFALOGMNZ-UHFFFAOYSA-N 0 0 195.222 0.714 20 30 ACEDRN C=C(C)COC(=O)C1CN(C(C)=O)C1 788157307 582732548 /nfs/dbraw/zinc/73/25/48/582732548.db2.gz QOEOVLJLGPZSGO-UHFFFAOYSA-N 0 0 197.234 0.584 20 30 ACEDRN CC(=NN1CCOCC1)[C@@H]1CCOC1 741757801 582732883 /nfs/dbraw/zinc/73/28/83/582732883.db2.gz VANUQYVQTKJTGL-SNVBAGLBSA-N 0 0 198.266 0.731 20 30 ACEDRN CC(=NN1CCOCC1)[C@H]1CCOC1 741757798 582733198 /nfs/dbraw/zinc/73/31/98/582733198.db2.gz VANUQYVQTKJTGL-JTQLQIEISA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCNC(=O)N[C@H](C)[C@@H]1CCOC1 742710404 582736315 /nfs/dbraw/zinc/73/63/15/582736315.db2.gz BALOUNAGICZEDM-RKDXNWHRSA-N 0 0 196.250 0.344 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C(=O)C(C)(C)C 742253803 582733752 /nfs/dbraw/zinc/73/37/52/582733752.db2.gz YFEKDVJNGXGUAG-ZETCQYMHSA-N 0 0 196.250 0.877 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ncccn1 742253227 582733761 /nfs/dbraw/zinc/73/37/61/582733761.db2.gz KCHZBYOXZIKSRX-SSDOTTSWSA-N 0 0 190.206 0.366 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ncccn1 743324965 582737687 /nfs/dbraw/zinc/73/76/87/582737687.db2.gz FZMJGIFJGKDIGH-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1=CCCCO1 742252862 582734042 /nfs/dbraw/zinc/73/40/42/582734042.db2.gz CNSHHCYETHDEBM-QMMMGPOBSA-N 0 0 194.234 0.957 20 30 ACEDRN C#CCNC(=O)CCC1CCOCC1 742486555 582734045 /nfs/dbraw/zinc/73/40/45/582734045.db2.gz TZCKVRIZVZULLC-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C[C@H](C#N)CNC(=O)C(=O)C(C)(C)C 742253802 582734155 /nfs/dbraw/zinc/73/41/55/582734155.db2.gz YFEKDVJNGXGUAG-SSDOTTSWSA-N 0 0 196.250 0.877 20 30 ACEDRN C#CCNC(=O)C1(C(=O)OCC)CC1 742249800 582734218 /nfs/dbraw/zinc/73/42/18/582734218.db2.gz AUOLEVMXORBUGC-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN Cc1nonc1C(=O)NC[C@@H](C)C#N 742253023 582734229 /nfs/dbraw/zinc/73/42/29/582734229.db2.gz FWSOZIQGAXJNCT-YFKPBYRVSA-N 0 0 194.194 0.268 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ncccn1 742253228 582734352 /nfs/dbraw/zinc/73/43/52/582734352.db2.gz KCHZBYOXZIKSRX-ZETCQYMHSA-N 0 0 190.206 0.366 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1=CCCCO1 742252861 582734497 /nfs/dbraw/zinc/73/44/97/582734497.db2.gz CNSHHCYETHDEBM-MRVPVSSYSA-N 0 0 194.234 0.957 20 30 ACEDRN Cc1nonc1C(=O)NC[C@H](C)C#N 742253022 582734670 /nfs/dbraw/zinc/73/46/70/582734670.db2.gz FWSOZIQGAXJNCT-RXMQYKEDSA-N 0 0 194.194 0.268 20 30 ACEDRN C#CCNC(=O)N[C@@H](COC)C(C)C 742710228 582735704 /nfs/dbraw/zinc/73/57/04/582735704.db2.gz VBISNAWWJFZTQI-VIFPVBQESA-N 0 0 198.266 0.590 20 30 ACEDRN C#CCCCNC(=O)C[N@@H+](C)CCC 742788281 582735730 /nfs/dbraw/zinc/73/57/30/582735730.db2.gz MNSZKEPNJDKSPN-UHFFFAOYSA-N 0 0 196.294 0.858 20 30 ACEDRN C#CCCCNC(=O)CCC(=O)OC 742788105 582735855 /nfs/dbraw/zinc/73/58/55/582735855.db2.gz JMYHGMGHNOQLGF-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCCCNC(=O)C[N@@H+](C)C(C)C 742786248 582735870 /nfs/dbraw/zinc/73/58/70/582735870.db2.gz UQILKXUMADJPLU-UHFFFAOYSA-N 0 0 196.294 0.856 20 30 ACEDRN C#CCNC(=O)NCCOC1CCC1 742711670 582735878 /nfs/dbraw/zinc/73/58/78/582735878.db2.gz AORARQXOJRZJOU-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)[C@@H]1CCOC1 742710402 582735883 /nfs/dbraw/zinc/73/58/83/582735883.db2.gz BALOUNAGICZEDM-DTWKUNHWSA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCCCNC(=O)NCCCOC 742711601 582735899 /nfs/dbraw/zinc/73/58/99/582735899.db2.gz IQOGUYBFDPSVBQ-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN C#CCCCNC(=O)N[C@H](C)COC 742712704 582735911 /nfs/dbraw/zinc/73/59/11/582735911.db2.gz YYYRKEHDZCCBGO-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCCCNC(=O)N[C@@H](C)COC 742712705 582735938 /nfs/dbraw/zinc/73/59/38/582735938.db2.gz YYYRKEHDZCCBGO-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)N(CC#C)CC#CC 742710504 582735978 /nfs/dbraw/zinc/73/59/78/582735978.db2.gz ASNGZYOBDZQOQS-UHFFFAOYSA-N 0 0 188.230 0.288 20 30 ACEDRN C=CCNC(=O)NCc1nonc1C 742710499 582735984 /nfs/dbraw/zinc/73/59/84/582735984.db2.gz AOFMRJLYZYTXNI-UHFFFAOYSA-N 0 0 196.210 0.363 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCC[N@H+]1C 742789151 582736018 /nfs/dbraw/zinc/73/60/18/582736018.db2.gz ZRWPIUHXGCJSRV-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCNC(=O)N1C[C@H]2[C@@H](C1)C2(C)C 742710927 582736052 /nfs/dbraw/zinc/73/60/52/582736052.db2.gz QHCJVBBKJCABCU-DTORHVGOSA-N 0 0 192.262 0.917 20 30 ACEDRN C#CCNC(=O)N[C@H](CCO)C(C)C 742711027 582736092 /nfs/dbraw/zinc/73/60/92/582736092.db2.gz LAFIOIPTYOCCNG-SECBINFHSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCCCNC(=O)COCC1CC1 742788547 582736141 /nfs/dbraw/zinc/73/61/41/582736141.db2.gz WVYLWZQLFMHHTE-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCNC(=O)NCCC[C@H](O)CC 742710264 582736155 /nfs/dbraw/zinc/73/61/55/582736155.db2.gz XVWPAHRHAFBHHV-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)[C@H]1CCOC1 742710403 582736033 /nfs/dbraw/zinc/73/60/33/582736033.db2.gz BALOUNAGICZEDM-IUCAKERBSA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCNC(=O)N[C@H](COC)C(C)C 742710227 582736280 /nfs/dbraw/zinc/73/62/80/582736280.db2.gz VBISNAWWJFZTQI-SECBINFHSA-N 0 0 198.266 0.590 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCC[N@H+]1C 742789150 582736332 /nfs/dbraw/zinc/73/63/32/582736332.db2.gz ZRWPIUHXGCJSRV-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCNC(=O)NCC(C)(C)CCO 742715984 582736368 /nfs/dbraw/zinc/73/63/68/582736368.db2.gz YSHAEGMJDMEUFG-UHFFFAOYSA-N 0 0 198.266 0.327 20 30 ACEDRN C#CCNC(=O)NCCC[C@@H](O)CC 742710265 582736454 /nfs/dbraw/zinc/73/64/54/582736454.db2.gz XVWPAHRHAFBHHV-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)N[C@H](C)[C@H]1CCOC1 742710401 582736471 /nfs/dbraw/zinc/73/64/71/582736471.db2.gz BALOUNAGICZEDM-BDAKNGLRSA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCCCNC(=O)CC(=O)OCC 742790656 582736544 /nfs/dbraw/zinc/73/65/44/582736544.db2.gz WSIQURFLLMYJED-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCNC(=O)N[C@@H](CCO)C(C)C 742711028 582736552 /nfs/dbraw/zinc/73/65/52/582736552.db2.gz LAFIOIPTYOCCNG-VIFPVBQESA-N 0 0 198.266 0.326 20 30 ACEDRN CC(C)(C#N)NC(=O)c1ncccn1 743307664 582737067 /nfs/dbraw/zinc/73/70/67/582737067.db2.gz SETFYHBEOUUYGU-UHFFFAOYSA-N 0 0 190.206 0.509 20 30 ACEDRN C#CCNC(=O)NCc1cccn1C 743248461 582737436 /nfs/dbraw/zinc/73/74/36/582737436.db2.gz DLYFRUSZJCWTBF-UHFFFAOYSA-N 0 0 191.234 0.458 20 30 ACEDRN Cc1nonc1CNC(=O)[C@H](C)C#N 743419127 582737764 /nfs/dbraw/zinc/73/77/64/582737764.db2.gz SEGCIQLPTYZALA-RXMQYKEDSA-N 0 0 194.194 0.154 20 30 ACEDRN C#CCN(CC#CC)CC#CC 743852539 582737859 /nfs/dbraw/zinc/73/78/59/582737859.db2.gz VEYGAEYDFLSPET-UHFFFAOYSA-N 0 0 159.232 0.968 20 30 ACEDRN C#CCCCNC(=O)N(C)CCOC 743690287 582737885 /nfs/dbraw/zinc/73/78/85/582737885.db2.gz TWYPXTANOSRHBQ-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C#CCCCNC(=O)c1ncccn1 743730911 582737921 /nfs/dbraw/zinc/73/79/21/582737921.db2.gz IWKPBIQMJJJVFL-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN CN(CC#N)CN1C(=O)CC12CCC2 743359261 582738027 /nfs/dbraw/zinc/73/80/27/582738027.db2.gz JYZQDXIJUSNYAF-UHFFFAOYSA-N 0 0 193.250 0.554 20 30 ACEDRN C#CCN(CC#CC)CC(=O)N(C)C 743852951 582738042 /nfs/dbraw/zinc/73/80/42/582738042.db2.gz MZHBZOVTPUJUBF-UHFFFAOYSA-N 0 0 192.262 0.033 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ncccn1 743324964 582737800 /nfs/dbraw/zinc/73/78/00/582737800.db2.gz FZMJGIFJGKDIGH-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN Cc1nonc1CNC(=O)[C@@H](C)C#N 743419133 582738120 /nfs/dbraw/zinc/73/81/20/582738120.db2.gz SEGCIQLPTYZALA-YFKPBYRVSA-N 0 0 194.194 0.154 20 30 ACEDRN C#CCN(CC#CC)CCOC 743852507 582738196 /nfs/dbraw/zinc/73/81/96/582738196.db2.gz TVFVFRYXPWQDAQ-UHFFFAOYSA-N 0 0 165.236 0.591 20 30 ACEDRN C#CCCCNC(=O)NCCOCC 743690480 582738296 /nfs/dbraw/zinc/73/82/96/582738296.db2.gz BUWCVLPRLMPENM-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN C#CCCCNC(=O)C1(O)CCCC1 743730799 582738332 /nfs/dbraw/zinc/73/83/32/582738332.db2.gz FEFJZVQDBRJGPS-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#CCN(CC#CC)CCC#N 743852482 582738460 /nfs/dbraw/zinc/73/84/60/582738460.db2.gz ROYKQBSYHSEBDS-UHFFFAOYSA-N 0 0 160.220 0.859 20 30 ACEDRN C#CCN(CC#CC)CC(=O)NCC 743854695 582738613 /nfs/dbraw/zinc/73/86/13/582738613.db2.gz JFXNYKIFGAENHB-UHFFFAOYSA-N 0 0 192.262 0.081 20 30 ACEDRN C#CCCCNC(=O)c1cnc(C)[nH]1 743731660 582738744 /nfs/dbraw/zinc/73/87/44/582738744.db2.gz UEOBYGKSZAIHCF-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C#CCCCNC(=O)c1nonc1C 743731140 582738751 /nfs/dbraw/zinc/73/87/51/582738751.db2.gz LIRORTMMHNPBPF-UHFFFAOYSA-N 0 0 193.206 0.521 20 30 ACEDRN C=C(C)COC(=O)c1nnn(C)c1C 744040614 582739297 /nfs/dbraw/zinc/73/92/97/582739297.db2.gz SJIWQPIBWJDXIE-UHFFFAOYSA-N 0 0 195.222 0.856 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)CC1CCC1 744034497 582739622 /nfs/dbraw/zinc/73/96/22/582739622.db2.gz CSXMMQXYWAREKM-QMMMGPOBSA-N 0 0 194.234 0.631 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)CC1CCC1 744034492 582739680 /nfs/dbraw/zinc/73/96/80/582739680.db2.gz CSXMMQXYWAREKM-MRVPVSSYSA-N 0 0 194.234 0.631 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC 744179100 582740352 /nfs/dbraw/zinc/74/03/52/582740352.db2.gz XGZVVBPKSCWYDI-RNJXMRFFSA-N 0 0 196.202 0.360 20 30 ACEDRN C=C(C)CCOC(=O)C1(C(N)=O)CC1 744304661 582741170 /nfs/dbraw/zinc/74/11/70/582741170.db2.gz WEWSJNKQVSHGAB-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN CC#CCOC(=O)Cc1cnn(C)c1 744914859 582742115 /nfs/dbraw/zinc/74/21/15/582742115.db2.gz IGMOWNQTYCELQF-UHFFFAOYSA-N 0 0 192.218 0.529 20 30 ACEDRN CC#CCOC(=O)C1(O)CCOCC1 744962044 582742140 /nfs/dbraw/zinc/74/21/40/582742140.db2.gz XUIQSQHPFDFDBU-UHFFFAOYSA-N 0 0 198.218 0.094 20 30 ACEDRN Cc1ccc(C(=O)OCC#N)c(=O)[nH]1 744539143 582742258 /nfs/dbraw/zinc/74/22/58/582742258.db2.gz DRUIDPHCTVRDCY-UHFFFAOYSA-N 0 0 192.174 0.776 20 30 ACEDRN CCC(C=NN1CC(=O)NC1=O)CC 744807121 582742293 /nfs/dbraw/zinc/74/22/93/582742293.db2.gz KQJZMQWRPOWONC-UHFFFAOYSA-N 0 0 197.238 0.960 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CCC(=O)NC1 744790372 582742415 /nfs/dbraw/zinc/74/24/15/582742415.db2.gz NXSCPOIZFKEOQM-MRVPVSSYSA-N 0 0 195.218 0.079 20 30 ACEDRN CC#CCOC(=O)[C@H](C)NC(=O)CC 744690285 582742532 /nfs/dbraw/zinc/74/25/32/582742532.db2.gz FRTYODOXICZTMJ-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CCOC(=O)Cn1cc(C)cn1 744835043 582742551 /nfs/dbraw/zinc/74/25/51/582742551.db2.gz LXYDJBCZJHXHBA-UHFFFAOYSA-N 0 0 192.218 0.758 20 30 ACEDRN CC#CCOC(=O)c1cnn(C)c1C 744630721 582742558 /nfs/dbraw/zinc/74/25/58/582742558.db2.gz OLMKYFWWBUFRBQ-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN CC#CCOC(=O)C1(C(=O)NC)CC1 744966018 582742605 /nfs/dbraw/zinc/74/26/05/582742605.db2.gz HPIQOOMPOIZJFD-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN CC#CCOC(=O)c1cc(C)nn1C 744831116 582742643 /nfs/dbraw/zinc/74/26/43/582742643.db2.gz MPXNUKAXBLMASH-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN CC#CCOC(=O)c1ccnc(C)n1 744815941 582742734 /nfs/dbraw/zinc/74/27/34/582742734.db2.gz MMFCMAJNGRHGOO-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN CC#CCOC(=O)CNC(=O)C1CC1 744713782 582742764 /nfs/dbraw/zinc/74/27/64/582742764.db2.gz VLFZNLRSZPNHJS-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN CC#CCOC(=O)C(C)(C)NC(C)=O 744934602 582742799 /nfs/dbraw/zinc/74/27/99/582742799.db2.gz QTMQBIHCPGFQAY-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CCOC(=O)CN(C)C(=O)OC 744784675 582742809 /nfs/dbraw/zinc/74/28/09/582742809.db2.gz TYSLLOUXMVKMIJ-UHFFFAOYSA-N 0 0 199.206 0.251 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCC(=O)NC1 744790374 582742810 /nfs/dbraw/zinc/74/28/10/582742810.db2.gz NXSCPOIZFKEOQM-QMMMGPOBSA-N 0 0 195.218 0.079 20 30 ACEDRN C#CCCn1nnnc1-c1ccccn1 804907419 582742833 /nfs/dbraw/zinc/74/28/33/582742833.db2.gz XKQZMQOXTMYYJK-UHFFFAOYSA-N 0 0 199.217 0.758 20 30 ACEDRN CC#CCOC(=O)[C@@H](C)NC(=O)CC 744690284 582742856 /nfs/dbraw/zinc/74/28/56/582742856.db2.gz FRTYODOXICZTMJ-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CCOC(=O)c1cncc(O)c1 745001635 582743209 /nfs/dbraw/zinc/74/32/09/582743209.db2.gz CXDMIZLQZAWGSP-UHFFFAOYSA-N 0 0 191.186 0.967 20 30 ACEDRN CC#CCOC(=O)c1nnn(C)c1C 745167417 582743224 /nfs/dbraw/zinc/74/32/24/582743224.db2.gz OTCRFAULQPXXHL-UHFFFAOYSA-N 0 0 193.206 0.304 20 30 ACEDRN CC#CCOC(=O)c1ccc(CO)o1 745384989 582743265 /nfs/dbraw/zinc/74/32/65/582743265.db2.gz WPRXFIOWIDKPMX-UHFFFAOYSA-N 0 0 194.186 0.952 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1ccc(CO)o1 745384178 582743300 /nfs/dbraw/zinc/74/33/00/582743300.db2.gz VFJXACIPTPEGTH-LURJTMIESA-N 0 0 195.174 0.841 20 30 ACEDRN CC#CCOC(=O)c1cn(C)nc1C 745027329 582743320 /nfs/dbraw/zinc/74/33/20/582743320.db2.gz PREVQJAJXOETPJ-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN C#CCNC(=O)c1cccc(CO)c1 745485875 582743338 /nfs/dbraw/zinc/74/33/38/582743338.db2.gz SAPQKNRNCADZNE-UHFFFAOYSA-N 0 0 189.214 0.542 20 30 ACEDRN Cc1c(C(=O)O[C@@H](C)C#N)nnn1C 745164004 582743339 /nfs/dbraw/zinc/74/33/39/582743339.db2.gz LILJTOFHDSHOSU-YFKPBYRVSA-N 0 0 194.194 0.192 20 30 ACEDRN C#CCNC(=O)N(CCO)CC1CC1 745307106 582743433 /nfs/dbraw/zinc/74/34/33/582743433.db2.gz TYEILVVJCKGUTD-UHFFFAOYSA-N 0 0 196.250 0.034 20 30 ACEDRN C#CCNC(=O)NC[C@H](OC)C(C)C 745305538 582743603 /nfs/dbraw/zinc/74/36/03/582743603.db2.gz LHCWXRGEONDLCX-VIFPVBQESA-N 0 0 198.266 0.590 20 30 ACEDRN C[C@H](C#N)OC(=O)c1ccc(CO)o1 745384179 582743606 /nfs/dbraw/zinc/74/36/06/582743606.db2.gz VFJXACIPTPEGTH-ZCFIWIBFSA-N 0 0 195.174 0.841 20 30 ACEDRN C#CCNC(=O)NC[C@@H](OC)C(C)C 745305537 582743657 /nfs/dbraw/zinc/74/36/57/582743657.db2.gz LHCWXRGEONDLCX-SECBINFHSA-N 0 0 198.266 0.590 20 30 ACEDRN C[C@H](OC(=O)C1(C#N)CCC1)C(N)=O 745063187 582743691 /nfs/dbraw/zinc/74/36/91/582743691.db2.gz PQSKZKRBFJCXCQ-LURJTMIESA-N 0 0 196.206 0.097 20 30 ACEDRN C#CCNC(=O)CCCn1cccn1 745485994 582743720 /nfs/dbraw/zinc/74/37/20/582743720.db2.gz ZDKFEFBNBGTBFP-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN C=CCNC(=O)CCCn1cccn1 745476534 582743877 /nfs/dbraw/zinc/74/38/77/582743877.db2.gz OKSXLXSCVQDCLA-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C[C@@H](OC(=O)C1(C#N)CCC1)C(N)=O 745063188 582743942 /nfs/dbraw/zinc/74/39/42/582743942.db2.gz PQSKZKRBFJCXCQ-ZCFIWIBFSA-N 0 0 196.206 0.097 20 30 ACEDRN CN1CCN(N=Cc2cc[nH]c2)CC1 745193326 582743967 /nfs/dbraw/zinc/74/39/67/582743967.db2.gz NODSICCREPOGMW-UHFFFAOYSA-N 0 0 192.266 0.596 20 30 ACEDRN Cc1c(C(=O)O[C@H](C)C#N)nnn1C 745164003 582743974 /nfs/dbraw/zinc/74/39/74/582743974.db2.gz LILJTOFHDSHOSU-RXMQYKEDSA-N 0 0 194.194 0.192 20 30 ACEDRN CC#CCOC(=O)CCNC(=O)OC 745030969 582743986 /nfs/dbraw/zinc/74/39/86/582743986.db2.gz ZGWKKUKDIFPDNH-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN CN(CC#N)C(=O)COC1(C)CCC1 746148186 582744174 /nfs/dbraw/zinc/74/41/74/582744174.db2.gz ZTQHAXYFUJNVHD-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN C=CCN(CC)CCS(C)(=O)=O 746171249 582744272 /nfs/dbraw/zinc/74/42/72/582744272.db2.gz XFPRZYBRDSSSJQ-UHFFFAOYSA-N 0 0 191.296 0.539 20 30 ACEDRN C[C@@H](C#N)NC(=O)COC1(C)CCC1 746148101 582744581 /nfs/dbraw/zinc/74/45/81/582744581.db2.gz NDSRAHKRKYXDET-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN C#CCCCNC(=O)N(CC)CCO 745899973 582744585 /nfs/dbraw/zinc/74/45/85/582744585.db2.gz PJPGMNJAIDPAGA-UHFFFAOYSA-N 0 0 198.266 0.424 20 30 ACEDRN C#CCCCNC(=O)N[C@H](CC)CO 745899952 582744610 /nfs/dbraw/zinc/74/46/10/582744610.db2.gz OAVNZTPXNAXJOW-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN N#CC1(NC(=O)C2=CCCCO2)CC1 746021488 582744615 /nfs/dbraw/zinc/74/46/15/582744615.db2.gz FCMQYMGIYFXRHA-UHFFFAOYSA-N 0 0 192.218 0.853 20 30 ACEDRN C#CCCCNC(=O)N[C@@H](CC)CO 745899953 582744618 /nfs/dbraw/zinc/74/46/18/582744618.db2.gz OAVNZTPXNAXJOW-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCCCNC(=O)N[C@H](C)CCO 745832733 582744622 /nfs/dbraw/zinc/74/46/22/582744622.db2.gz KBUCUGAMMXWIAZ-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCCCNC(=O)NCC[C@H](C)O 745900094 582744697 /nfs/dbraw/zinc/74/46/97/582744697.db2.gz XLBIXXVBZHIRPQ-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCCCNC(=O)N[C@@H](C)CCO 745832734 582744816 /nfs/dbraw/zinc/74/48/16/582744816.db2.gz KBUCUGAMMXWIAZ-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCCCNC(=O)NCC(C)(C)O 745902699 582744848 /nfs/dbraw/zinc/74/48/48/582744848.db2.gz VHTZHQAEMFBIIA-UHFFFAOYSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCN(CC)C(=O)c1ncccn1 746159762 582744922 /nfs/dbraw/zinc/74/49/22/582744922.db2.gz NCSVEYICNPWRML-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN CC(C)(C)C(=O)C(=O)NC1(C#N)CC1 746021537 582744966 /nfs/dbraw/zinc/74/49/66/582744966.db2.gz HJSCQBOWSWSAFS-UHFFFAOYSA-N 0 0 194.234 0.774 20 30 ACEDRN N#CC1(NC(=O)c2ncccn2)CC1 746021903 582745003 /nfs/dbraw/zinc/74/50/03/582745003.db2.gz YBCLQFNREHNWHH-UHFFFAOYSA-N 0 0 188.190 0.263 20 30 ACEDRN Cc1nonc1C(=O)NC1(C#N)CC1 746021452 582745038 /nfs/dbraw/zinc/74/50/38/582745038.db2.gz BSWBHFUTLTVLDB-UHFFFAOYSA-N 0 0 192.178 0.164 20 30 ACEDRN C#CCN(CC)[C@H](C)C(=O)NCC=C 746457119 582745378 /nfs/dbraw/zinc/74/53/78/582745378.db2.gz YNRXKZKFZUTOKD-SNVBAGLBSA-N 0 0 194.278 0.632 20 30 ACEDRN C#CCNC(=O)[C@H](C)N(CC)CC#C 746456626 582745820 /nfs/dbraw/zinc/74/58/20/582745820.db2.gz CBYKTRXTPPERQB-JTQLQIEISA-N 0 0 192.262 0.079 20 30 ACEDRN C#CCN(CC)CC(=O)NCC1CC1 746456606 582745898 /nfs/dbraw/zinc/74/58/98/582745898.db2.gz BGQZFPDIZSXLQV-UHFFFAOYSA-N 0 0 194.278 0.468 20 30 ACEDRN C#CCN(CC)[C@@H]1CCN(C)C1=O 746456872 582745903 /nfs/dbraw/zinc/74/59/03/582745903.db2.gz PAWCHHRQMBLBGF-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN O=C(NO)c1cc(-c2ccco2)n[nH]1 746263639 582745912 /nfs/dbraw/zinc/74/59/12/582745912.db2.gz LSWKDBKGZVOIHO-UHFFFAOYSA-N 0 0 193.162 0.789 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N(CC)CC#C 746456628 582745932 /nfs/dbraw/zinc/74/59/32/582745932.db2.gz CBYKTRXTPPERQB-SNVBAGLBSA-N 0 0 192.262 0.079 20 30 ACEDRN C#CCN(CC)[C@H]1CCN(C)C1=O 746456873 582745948 /nfs/dbraw/zinc/74/59/48/582745948.db2.gz PAWCHHRQMBLBGF-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN C#CCN(CC)[C@H](C)C(=O)NCCC 746456905 582746011 /nfs/dbraw/zinc/74/60/11/582746011.db2.gz RHPCHTKBHLNEFV-SNVBAGLBSA-N 0 0 196.294 0.856 20 30 ACEDRN C#CC(C)(C)NC(=O)c1nonc1C 746258072 582746026 /nfs/dbraw/zinc/74/60/26/582746026.db2.gz KWPLHMIGMVMJAW-UHFFFAOYSA-N 0 0 193.206 0.520 20 30 ACEDRN C#CCN(CC)CC(=O)N(C)C1CC1 746456796 582746029 /nfs/dbraw/zinc/74/60/29/582746029.db2.gz JOOKNSQSKHTGQO-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CN(C(=O)C(C)(C)C#N)c1cn[nH]c1 746442738 582746038 /nfs/dbraw/zinc/74/60/38/582746038.db2.gz ZIFOEELVBGZCAP-UHFFFAOYSA-N 0 0 192.222 0.922 20 30 ACEDRN C#CC(C)(C)NC(=O)c1ncccn1 746259557 582746060 /nfs/dbraw/zinc/74/60/60/582746060.db2.gz YHJWOYPEEKPRTB-UHFFFAOYSA-N 0 0 189.218 0.618 20 30 ACEDRN C#CCN(CC)[C@@H](C)C(=O)NCCC 746456904 582746223 /nfs/dbraw/zinc/74/62/23/582746223.db2.gz RHPCHTKBHLNEFV-JTQLQIEISA-N 0 0 196.294 0.856 20 30 ACEDRN C#CCNC(=O)N(C)C1CCOCC1 746400207 582746226 /nfs/dbraw/zinc/74/62/26/582746226.db2.gz BTZUBPSPVJYPLH-UHFFFAOYSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCN(CC)[C@@H](C)C(=O)NCC=C 746457118 582746230 /nfs/dbraw/zinc/74/62/30/582746230.db2.gz YNRXKZKFZUTOKD-JTQLQIEISA-N 0 0 194.278 0.632 20 30 ACEDRN C#CCN(CC)Cc1cncn1C 751484291 582763821 /nfs/dbraw/zinc/76/38/21/582763821.db2.gz VWHKAJGIOOHGEX-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C#CCN(CC)CC(=O)NCCCC 746458000 582747509 /nfs/dbraw/zinc/74/75/09/582747509.db2.gz ZALUSDDCBXNFDX-UHFFFAOYSA-N 0 0 196.294 0.858 20 30 ACEDRN C#CCN(CC)CC(=O)NCC(C)C 746457417 582746491 /nfs/dbraw/zinc/74/64/91/582746491.db2.gz CSBRAOVCTIMLAI-UHFFFAOYSA-N 0 0 196.294 0.714 20 30 ACEDRN C#CCNC(=O)NCC(O)(CC)CC 746512233 582746521 /nfs/dbraw/zinc/74/65/21/582746521.db2.gz NNDYCOMXRVDJRD-UHFFFAOYSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCN(CC)[C@@H](C)C(=O)NC1CC1 746457931 582746836 /nfs/dbraw/zinc/74/68/36/582746836.db2.gz UQVZZQDJCKZQCV-VIFPVBQESA-N 0 0 194.278 0.609 20 30 ACEDRN C#CCNC(=O)NC[C@H](O)CC(C)C 746693421 582747055 /nfs/dbraw/zinc/74/70/55/582747055.db2.gz VKDVJEQMIUFBPM-SECBINFHSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCNC(=O)NCCCCCOC 746693146 582747083 /nfs/dbraw/zinc/74/70/83/582747083.db2.gz DLNQEGMQBULEQD-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN C#CCNC(=O)Nc1ccnn1CC 746693384 582747357 /nfs/dbraw/zinc/74/73/57/582747357.db2.gz ROAJXVMSCUKKEV-UHFFFAOYSA-N 0 0 192.222 0.658 20 30 ACEDRN C#CCNC(=O)NC[C@@H](O)CC(C)C 746693423 582747440 /nfs/dbraw/zinc/74/74/40/582747440.db2.gz VKDVJEQMIUFBPM-VIFPVBQESA-N 0 0 198.266 0.326 20 30 ACEDRN C#CCN(CC)[C@H](C)C(=O)NC1CC1 746457930 582747485 /nfs/dbraw/zinc/74/74/85/582747485.db2.gz UQVZZQDJCKZQCV-SECBINFHSA-N 0 0 194.278 0.609 20 30 ACEDRN C=CCOCC(=O)NCc1ccon1 747335017 582747867 /nfs/dbraw/zinc/74/78/67/582747867.db2.gz GORYQQAQXFXAGQ-UHFFFAOYSA-N 0 0 196.206 0.493 20 30 ACEDRN C#CCNC(=O)N1CCC(C#N)CC1 747101018 582748038 /nfs/dbraw/zinc/74/80/38/582748038.db2.gz BVRBFNYQQKANPD-UHFFFAOYSA-N 0 0 191.234 0.565 20 30 ACEDRN C=CCOC(=O)c1ccc(C(N)=O)o1 747173811 582748364 /nfs/dbraw/zinc/74/83/64/582748364.db2.gz CCVRHPYCKGNTEG-UHFFFAOYSA-N 0 0 195.174 0.721 20 30 ACEDRN N#CCOC(=O)c1ccc(C(N)=O)o1 747181926 582748369 /nfs/dbraw/zinc/74/83/69/582748369.db2.gz YTYOUJUPKUFWCH-UHFFFAOYSA-N 0 0 194.146 0.059 20 30 ACEDRN C#CCNC(=O)NCc1cc(C)no1 747039645 582748389 /nfs/dbraw/zinc/74/83/89/582748389.db2.gz CCXMXDMVUAUQIM-UHFFFAOYSA-N 0 0 193.206 0.415 20 30 ACEDRN C=CCCC(=O)OCC(=O)N1CCC1 746973552 582748594 /nfs/dbraw/zinc/74/85/94/582748594.db2.gz SRHUYYGROGXCQB-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN C#CCOC(=O)c1ccc(C(N)=O)o1 747179925 582748601 /nfs/dbraw/zinc/74/86/01/582748601.db2.gz YVEGNUAKXLIMGJ-UHFFFAOYSA-N 0 0 193.158 0.169 20 30 ACEDRN N#CCn1cc(NC(=O)C2CC2)cn1 747438760 582749355 /nfs/dbraw/zinc/74/93/55/582749355.db2.gz WSODPQSSOGCTQZ-UHFFFAOYSA-N 0 0 190.206 0.755 20 30 ACEDRN C/C=C\C(=O)Nc1cnn(CC#N)c1 747475273 582749458 /nfs/dbraw/zinc/74/94/58/582749458.db2.gz BJFYAEOMFYIDQK-IHWYPQMZSA-N 0 0 190.206 0.921 20 30 ACEDRN O=C(NO)C1=Cc2ccccc2OC1 747386477 582749492 /nfs/dbraw/zinc/74/94/92/582749492.db2.gz AXUFXZKATBUNMS-UHFFFAOYSA-N 0 0 191.186 0.968 20 30 ACEDRN C/C=C/C(=O)Nc1cnn(CC#N)c1 747475274 582749559 /nfs/dbraw/zinc/74/95/59/582749559.db2.gz BJFYAEOMFYIDQK-NSCUHMNNSA-N 0 0 190.206 0.921 20 30 ACEDRN C[C@H]1OCCC1=NNC1CCOCC1 747766771 582749860 /nfs/dbraw/zinc/74/98/60/582749860.db2.gz XFRKDCDJMNHLHV-MRVPVSSYSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@@H]1OCCC1=NNC1CCOCC1 747766772 582749925 /nfs/dbraw/zinc/74/99/25/582749925.db2.gz XFRKDCDJMNHLHV-QMMMGPOBSA-N 0 0 198.266 0.920 20 30 ACEDRN CC(=O)OCC(=O)N(C)C(C)(C)C#N 747776690 582750045 /nfs/dbraw/zinc/75/00/45/582750045.db2.gz XTWKWUMYHHLXGT-UHFFFAOYSA-N 0 0 198.222 0.310 20 30 ACEDRN C#CCNC(=O)CON=C(N)CCC 747834150 582750051 /nfs/dbraw/zinc/75/00/51/582750051.db2.gz HENAKANLQPRZGA-UHFFFAOYSA-N 0 0 197.238 0.034 20 30 ACEDRN C#CCNC(=O)COC(=O)CCCC 747811781 582750057 /nfs/dbraw/zinc/75/00/57/582750057.db2.gz MEFHLAFPUFOLGB-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C[C@H]1OCCC1=NN1CCN(C)CC1 747736329 582750282 /nfs/dbraw/zinc/75/02/82/582750282.db2.gz OLSKFAPKBONBOT-SECBINFHSA-N 0 0 197.282 0.399 20 30 ACEDRN C[C@@H]1OCCC1=NN1CCN(C)CC1 747736331 582750440 /nfs/dbraw/zinc/75/04/40/582750440.db2.gz OLSKFAPKBONBOT-VIFPVBQESA-N 0 0 197.282 0.399 20 30 ACEDRN C#CCNC(=O)COC(=O)C=C(C)C 747973058 582751345 /nfs/dbraw/zinc/75/13/45/582751345.db2.gz NCXUKQKJDVDBLV-UHFFFAOYSA-N 0 0 195.218 0.245 20 30 ACEDRN C#CCNC(=O)COC(=O)C1CCC1 747903675 582751398 /nfs/dbraw/zinc/75/13/98/582751398.db2.gz ZVBINQRLZGBLAV-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN C#CCNC(=O)COC(=O)CC(C)C 747876439 582751427 /nfs/dbraw/zinc/75/14/27/582751427.db2.gz GSRDSGBGGSTLCB-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCNC(=O)NCc1ccn(C)c1 747948564 582751443 /nfs/dbraw/zinc/75/14/43/582751443.db2.gz RKRBVICLJMEZPW-UHFFFAOYSA-N 0 0 191.234 0.458 20 30 ACEDRN CCC(C)N=Nc1nccn(C)c1=O 748079998 582751462 /nfs/dbraw/zinc/75/14/62/582751462.db2.gz NYGDXFPDVBWYKO-UHFFFAOYSA-N 0 0 194.238 0.978 20 30 ACEDRN COCCOC(=O)c1cc(C#N)c[nH]1 748223566 582751904 /nfs/dbraw/zinc/75/19/04/582751904.db2.gz VOGWUFDRIOLZBH-UHFFFAOYSA-N 0 0 194.190 0.690 20 30 ACEDRN C=CCCCC(=O)N[C@H](C)C(=O)NC 748296813 582751916 /nfs/dbraw/zinc/75/19/16/582751916.db2.gz LTDXDWUJNQMGQX-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCCC(=O)OCC(=O)N(C)C 748235845 582751991 /nfs/dbraw/zinc/75/19/91/582751991.db2.gz OYBLTIUGCZNIIF-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN C=CCCCC(=O)N1CCNC(=O)C1 748287084 582752312 /nfs/dbraw/zinc/75/23/12/582752312.db2.gz GLTHXJXADSZJDE-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=CCCCC(=O)NCC(=O)N(C)C 748283288 582752331 /nfs/dbraw/zinc/75/23/31/582752331.db2.gz MICWEYYWPZTZLZ-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCCCC(=O)NCCCC(N)=O 748297518 582752385 /nfs/dbraw/zinc/75/23/85/582752385.db2.gz SVECTPLSJYDLPT-UHFFFAOYSA-N 0 0 198.266 0.724 20 30 ACEDRN CC(=O)COC(=O)c1cc(C#N)c[nH]1 748222520 582752387 /nfs/dbraw/zinc/75/23/87/582752387.db2.gz JNSCUSHMCYUHCO-UHFFFAOYSA-N 0 0 192.174 0.632 20 30 ACEDRN N#Cc1c[nH]c(C(=O)OCCCO)c1 748227620 582752390 /nfs/dbraw/zinc/75/23/90/582752390.db2.gz QIESSCFKDLCXKR-UHFFFAOYSA-N 0 0 194.190 0.426 20 30 ACEDRN C=CCCCC(=O)N[C@@H](C)C(=O)NC 748296816 582752392 /nfs/dbraw/zinc/75/23/92/582752392.db2.gz LTDXDWUJNQMGQX-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cc(C#N)c[nH]1 748222383 582752393 /nfs/dbraw/zinc/75/23/93/582752393.db2.gz IVRXGLLVJINVFV-LURJTMIESA-N 0 0 189.174 0.955 20 30 ACEDRN C=CCCCC(=O)NCCC(=O)NC 748295654 582752397 /nfs/dbraw/zinc/75/23/97/582752397.db2.gz IYZNHPQSPNGCRK-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCCCC(=O)NN1CCOCC1 748289063 582752408 /nfs/dbraw/zinc/75/24/08/582752408.db2.gz CUCCSQCAJUYHJS-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C=CCCCC(=O)NCC(=O)NCC 748282223 582752234 /nfs/dbraw/zinc/75/22/34/582752234.db2.gz FQYIPEWKNDBREP-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCCCC(=O)N(C)CC(=O)NC 748286180 582752433 /nfs/dbraw/zinc/75/24/33/582752433.db2.gz OMEVACHELJSDEB-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cc(C#N)c[nH]1 748222395 582752474 /nfs/dbraw/zinc/75/24/74/582752474.db2.gz IVRXGLLVJINVFV-ZCFIWIBFSA-N 0 0 189.174 0.955 20 30 ACEDRN C=CCCCC(=O)NCCNC(C)=O 748283143 582752511 /nfs/dbraw/zinc/75/25/11/582752511.db2.gz KHNWCRMZNRMWOF-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCCCC(=O)NCc1nc[nH]n1 748298061 582752518 /nfs/dbraw/zinc/75/25/18/582752518.db2.gz QVQPVLZSNNXCHO-UHFFFAOYSA-N 0 0 194.238 0.777 20 30 ACEDRN COCCON=Cc1ccc(CO)o1 748789565 582752791 /nfs/dbraw/zinc/75/27/91/582752791.db2.gz UVDDCYWXOPOUAU-UHFFFAOYSA-N 0 0 199.206 0.769 20 30 ACEDRN C#CCNC(=O)[C@H](C)ON=C1CCC1 749797496 582754723 /nfs/dbraw/zinc/75/47/23/582754723.db2.gz WABDHOOBSHLTPV-QMMMGPOBSA-N 0 0 194.234 0.681 20 30 ACEDRN CCn1cc(C=NN[C@H](C)CO)cn1 749818173 582755270 /nfs/dbraw/zinc/75/52/70/582755270.db2.gz SAHLFPPAKYEDBP-MRVPVSSYSA-N 0 0 196.254 0.207 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@H](C)C1CC1 749024542 582753207 /nfs/dbraw/zinc/75/32/07/582753207.db2.gz CGRYOSCEWKTORN-HTRCEHHLSA-N 0 0 194.234 0.487 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@@H](C)C1CC1 749024544 582753241 /nfs/dbraw/zinc/75/32/41/582753241.db2.gz CGRYOSCEWKTORN-POYBYMJQSA-N 0 0 194.234 0.487 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)[C@H](C)C1CC1 749024547 582753404 /nfs/dbraw/zinc/75/34/04/582753404.db2.gz CGRYOSCEWKTORN-SVRRBLITSA-N 0 0 194.234 0.487 20 30 ACEDRN C=CCOC(=O)C(=O)c1cnn(C)c1 748432632 582753413 /nfs/dbraw/zinc/75/34/13/582753413.db2.gz YBUALCKDFWXKLX-UHFFFAOYSA-N 0 0 194.190 0.332 20 30 ACEDRN C#CCOC(=O)c1c[nH]c(C)cc1=O 748453637 582753426 /nfs/dbraw/zinc/75/34/26/582753426.db2.gz FEKUERHXNFOPAT-UHFFFAOYSA-N 0 0 191.186 0.473 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)C1CC1 749024548 582753481 /nfs/dbraw/zinc/75/34/81/582753481.db2.gz CGRYOSCEWKTORN-XPUUQOCRSA-N 0 0 194.234 0.487 20 30 ACEDRN C#CCNC(=O)Nc1cc(C)n(C)n1 748670183 582753838 /nfs/dbraw/zinc/75/38/38/582753838.db2.gz ONIRTBLEMUYUNE-UHFFFAOYSA-N 0 0 192.222 0.483 20 30 ACEDRN C=CCCCONC(N)=CC(=O)NC 748776864 582753848 /nfs/dbraw/zinc/75/38/48/582753848.db2.gz AXNWLXGXMDDRQV-UHFFFAOYSA-N 0 0 199.254 0.587 20 30 ACEDRN C#CCNC(=O)N(C)C[C@H]1CCOC1 749544986 582754436 /nfs/dbraw/zinc/75/44/36/582754436.db2.gz WVXYQKHMEJGPQP-SECBINFHSA-N 0 0 196.250 0.298 20 30 ACEDRN C[C@H](CO)NN=Cc1ccc(C#N)o1 749821598 582754481 /nfs/dbraw/zinc/75/44/81/582754481.db2.gz QCESZUPYTVKPER-SSDOTTSWSA-N 0 0 193.206 0.456 20 30 ACEDRN C[C@H](CO)NN=C1CCn2cccc21 749822034 582754569 /nfs/dbraw/zinc/75/45/69/582754569.db2.gz UDJYYRWBCBBINB-MRVPVSSYSA-N 0 0 193.250 0.566 20 30 ACEDRN CCn1cc(C=NN[C@@H](C)CO)cn1 749818182 582754589 /nfs/dbraw/zinc/75/45/89/582754589.db2.gz SAHLFPPAKYEDBP-QMMMGPOBSA-N 0 0 196.254 0.207 20 30 ACEDRN CO[C@H](C)CC(=O)N(CC#N)CC#N 749604257 582754595 /nfs/dbraw/zinc/75/45/95/582754595.db2.gz QXWUXDSXVLOXMM-MRVPVSSYSA-N 0 0 195.222 0.287 20 30 ACEDRN N#CCNC(=O)CCCn1cccn1 749603285 582754634 /nfs/dbraw/zinc/75/46/34/582754634.db2.gz GQZBMZZBAJQRNR-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN CO[C@@H](C)CC(=O)N(CC#N)CC#N 749604263 582754645 /nfs/dbraw/zinc/75/46/45/582754645.db2.gz QXWUXDSXVLOXMM-QMMMGPOBSA-N 0 0 195.222 0.287 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cccnc1 749813788 582754690 /nfs/dbraw/zinc/75/46/90/582754690.db2.gz CGPBINRZFYGUGV-QMMMGPOBSA-N 0 0 193.250 0.776 20 30 ACEDRN N#CCNC(=O)COC1CCCCC1 749603906 582754702 /nfs/dbraw/zinc/75/47/02/582754702.db2.gz OCIOQMZWYSYRIM-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@@H](CO)NN=Cc1cccc(O)c1 749820252 582754739 /nfs/dbraw/zinc/75/47/39/582754739.db2.gz CDZQXQPABDLISX-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN C[C@H](CO)NN=Cc1cccc(O)c1 749820249 582754742 /nfs/dbraw/zinc/75/47/42/582754742.db2.gz CDZQXQPABDLISX-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN C[C@H](CO)NN=Cc1ccc(O)cc1 749820246 582754774 /nfs/dbraw/zinc/75/47/74/582754774.db2.gz CDQWIXUJDUVSDY-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN CO[C@H](C)CC(=O)N(CC#N)C1CC1 749502652 582754802 /nfs/dbraw/zinc/75/48/02/582754802.db2.gz SNFSGDDYLRNUNA-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccc(C#N)o1 749821606 582754868 /nfs/dbraw/zinc/75/48/68/582754868.db2.gz QCESZUPYTVKPER-ZETCQYMHSA-N 0 0 193.206 0.456 20 30 ACEDRN C#CCNC(=O)N[C@@H](COC)C1CC1 749608119 582754873 /nfs/dbraw/zinc/75/48/73/582754873.db2.gz HOCVCZUDSSVPID-VIFPVBQESA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCNC(=O)[C@@H](C)ON=C1CCC1 749797494 582754847 /nfs/dbraw/zinc/75/48/47/582754847.db2.gz WABDHOOBSHLTPV-MRVPVSSYSA-N 0 0 194.234 0.681 20 30 ACEDRN CO[C@@H](C)CC(=O)NC1(C#N)CCC1 749585582 582754915 /nfs/dbraw/zinc/75/49/15/582754915.db2.gz VHYAKPKKUMIQJK-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CO[C@@H](C)CC(=O)N(CC#N)C1CC1 749502653 582754965 /nfs/dbraw/zinc/75/49/65/582754965.db2.gz SNFSGDDYLRNUNA-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCNC(=O)N(C)C[C@@H]1CCOC1 749545004 582755011 /nfs/dbraw/zinc/75/50/11/582755011.db2.gz WVXYQKHMEJGPQP-VIFPVBQESA-N 0 0 196.250 0.298 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ccncc1 749822043 582755033 /nfs/dbraw/zinc/75/50/33/582755033.db2.gz UIXFKQFBBODONY-QMMMGPOBSA-N 0 0 193.250 0.776 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ccncc1 749822042 582755035 /nfs/dbraw/zinc/75/50/35/582755035.db2.gz UIXFKQFBBODONY-MRVPVSSYSA-N 0 0 193.250 0.776 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC[N@H+]1CCC 749564315 582755098 /nfs/dbraw/zinc/75/50/98/582755098.db2.gz UFEVTJQZVIESBA-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cccnc1 749813787 582755061 /nfs/dbraw/zinc/75/50/61/582755061.db2.gz CGPBINRZFYGUGV-MRVPVSSYSA-N 0 0 193.250 0.776 20 30 ACEDRN C#CCN(C)[C@H](COCC)C(=O)OC 749572236 582755084 /nfs/dbraw/zinc/75/50/84/582755084.db2.gz YQFMNGIILRBKNZ-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN Cc1n[nH]c(C)c1C=NN[C@@H](C)CO 749815238 582755113 /nfs/dbraw/zinc/75/51/13/582755113.db2.gz WVPGWTWTSRBUFQ-LURJTMIESA-N 0 0 196.254 0.331 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC[N@H+]1CCC 749564334 582755128 /nfs/dbraw/zinc/75/51/28/582755128.db2.gz UFEVTJQZVIESBA-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN CO[C@H](C)CC(=O)NC1(C#N)CCC1 749585581 582755172 /nfs/dbraw/zinc/75/51/72/582755172.db2.gz VHYAKPKKUMIQJK-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN Cc1n[nH]c(C)c1C=NN[C@H](C)CO 749815243 582755187 /nfs/dbraw/zinc/75/51/87/582755187.db2.gz WVPGWTWTSRBUFQ-ZCFIWIBFSA-N 0 0 196.254 0.331 20 30 ACEDRN C#CCNC(=O)N[C@H](COC)C1CC1 749608118 582755191 /nfs/dbraw/zinc/75/51/91/582755191.db2.gz HOCVCZUDSSVPID-SECBINFHSA-N 0 0 196.250 0.344 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccc(O)cc1 749820248 582755192 /nfs/dbraw/zinc/75/51/92/582755192.db2.gz CDQWIXUJDUVSDY-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN C[C@@H](CO)NN=C1CCn2cccc21 749822035 582755215 /nfs/dbraw/zinc/75/52/15/582755215.db2.gz UDJYYRWBCBBINB-QMMMGPOBSA-N 0 0 193.250 0.566 20 30 ACEDRN C#CCN(C)[C@@H](COCC)C(=O)OC 749572237 582755296 /nfs/dbraw/zinc/75/52/96/582755296.db2.gz YQFMNGIILRBKNZ-VIFPVBQESA-N 0 0 199.250 0.130 20 30 ACEDRN C#CCNC(=O)[C@@H](C)c1cnn(C)c1 749876820 582755868 /nfs/dbraw/zinc/75/58/68/582755868.db2.gz QXKWRSJPZVHSFM-QMMMGPOBSA-N 0 0 191.234 0.273 20 30 ACEDRN Cc1ccc(N=NC(C)CCO)nn1 749860180 582755905 /nfs/dbraw/zinc/75/59/05/582755905.db2.gz XKBIWJOERDFIET-UHFFFAOYSA-N 0 0 194.238 0.955 20 30 ACEDRN C#CCNC(=O)[C@H](C)c1cnn(C)c1 749876818 582756427 /nfs/dbraw/zinc/75/64/27/582756427.db2.gz QXKWRSJPZVHSFM-MRVPVSSYSA-N 0 0 191.234 0.273 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc(C=O)[nH]1 749926634 582756506 /nfs/dbraw/zinc/75/65/06/582756506.db2.gz OIOYFIQQMBDLFJ-LURJTMIESA-N 0 0 191.190 0.469 20 30 ACEDRN C#CCN(CC)Cc1ncnn1C 750046315 582756515 /nfs/dbraw/zinc/75/65/15/582756515.db2.gz YGKVSOQUDBTTGC-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C=CCN(Cc1nnnn1C)C(C)C 749904956 582756742 /nfs/dbraw/zinc/75/67/42/582756742.db2.gz NOAJZKUORQIUHV-UHFFFAOYSA-N 0 0 195.270 0.607 20 30 ACEDRN C=CCOC(=O)c1cc(C(N)=O)c[nH]1 750418064 582757668 /nfs/dbraw/zinc/75/76/68/582757668.db2.gz MVMLPNGTLOMPMA-UHFFFAOYSA-N 0 0 194.190 0.456 20 30 ACEDRN C#CCOC(=O)[C@@H](C)c1cnn(C)c1 750559019 582758166 /nfs/dbraw/zinc/75/81/66/582758166.db2.gz QPTGMJDXQRRGCH-QMMMGPOBSA-N 0 0 192.218 0.700 20 30 ACEDRN C[C@@H](C(=O)OCC#N)c1cnn(C)c1 750553750 582758376 /nfs/dbraw/zinc/75/83/76/582758376.db2.gz RZJPFGLPWIBKEF-SSDOTTSWSA-N 0 0 193.206 0.590 20 30 ACEDRN C#CCN(CC)Cc1cnn(C)c1 750533192 582758479 /nfs/dbraw/zinc/75/84/79/582758479.db2.gz ZVDWRZKKAYGJCT-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C[C@H](C(=O)OCC#N)c1cnn(C)c1 750553751 582758604 /nfs/dbraw/zinc/75/86/04/582758604.db2.gz RZJPFGLPWIBKEF-ZETCQYMHSA-N 0 0 193.206 0.590 20 30 ACEDRN C#CCOC(=O)[C@H](C)c1cnn(C)c1 750559017 582758762 /nfs/dbraw/zinc/75/87/62/582758762.db2.gz QPTGMJDXQRRGCH-MRVPVSSYSA-N 0 0 192.218 0.700 20 30 ACEDRN C=CCNC(=O)COC(=O)/C(C)=C\C 750906703 582759093 /nfs/dbraw/zinc/75/90/93/582759093.db2.gz XOLSRAPJCQWZFU-YVMONPNESA-N 0 0 197.234 0.798 20 30 ACEDRN C/C=C(/C)C(=O)OCC(=O)NCC#N 750910001 582759150 /nfs/dbraw/zinc/75/91/50/582759150.db2.gz VNOCJLKBLUPTLX-CLTKARDFSA-N 0 0 196.206 0.136 20 30 ACEDRN C#CCNC(=O)COC(=O)/C(C)=C/C 750905519 582759329 /nfs/dbraw/zinc/75/93/29/582759329.db2.gz JRCINYFABRKGSC-VMPITWQZSA-N 0 0 195.218 0.245 20 30 ACEDRN C=CCNC(=O)COC(=O)/C(C)=C/C 750906677 582759424 /nfs/dbraw/zinc/75/94/24/582759424.db2.gz XOLSRAPJCQWZFU-VMPITWQZSA-N 0 0 197.234 0.798 20 30 ACEDRN C#CCNC(=O)COC(=O)/C(C)=C\C 750905525 582759495 /nfs/dbraw/zinc/75/94/95/582759495.db2.gz JRCINYFABRKGSC-YVMONPNESA-N 0 0 195.218 0.245 20 30 ACEDRN C/C=C(\C)C(=O)OCC(=O)NCC#N 750910003 582759535 /nfs/dbraw/zinc/75/95/35/582759535.db2.gz VNOCJLKBLUPTLX-XVNBXDOJSA-N 0 0 196.206 0.136 20 30 ACEDRN Cn1nncc1C=NNC1CCCC1 751132951 582760066 /nfs/dbraw/zinc/76/00/66/582760066.db2.gz KGXNXPCGXWMOMK-UHFFFAOYSA-N 0 0 193.254 0.681 20 30 ACEDRN CCC(CC)NN=Cc1cnnn1C 751133677 582760320 /nfs/dbraw/zinc/76/03/20/582760320.db2.gz RCIJZBILNZKYBC-UHFFFAOYSA-N 0 0 195.270 0.927 20 30 ACEDRN C/C=C(/C)C(=O)N1CCO[C@H](C#N)C1 751372222 582761619 /nfs/dbraw/zinc/76/16/19/582761619.db2.gz DILNALHQUOPMML-PTDYZRSTSA-N 0 0 194.234 0.704 20 30 ACEDRN C/C=C(\C)C(=O)N1CCO[C@H](C#N)C1 751372223 582761727 /nfs/dbraw/zinc/76/17/27/582761727.db2.gz DILNALHQUOPMML-QZGLAHODSA-N 0 0 194.234 0.704 20 30 ACEDRN C/C=C(/C)C(=O)N1CCO[C@@H](C#N)C1 751372211 582762012 /nfs/dbraw/zinc/76/20/12/582762012.db2.gz DILNALHQUOPMML-CHDHTGKKSA-N 0 0 194.234 0.704 20 30 ACEDRN C/C=C(\C)C(=O)N1CCO[C@@H](C#N)C1 751372219 582762259 /nfs/dbraw/zinc/76/22/59/582762259.db2.gz DILNALHQUOPMML-IPQKIJNHSA-N 0 0 194.234 0.704 20 30 ACEDRN C#CCN(CC)C(=O)CC(=O)OCC 751362881 582762261 /nfs/dbraw/zinc/76/22/61/582762261.db2.gz SEXDCWYMIDMRNJ-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@H]1CCCO1 751469924 582763984 /nfs/dbraw/zinc/76/39/84/582763984.db2.gz MWPRSYGYUFGNSO-JGVFFNPUSA-N 0 0 199.206 0.247 20 30 ACEDRN COC[C@@H](C#N)OC(=O)[C@@H]1CCCO1 751490821 582764076 /nfs/dbraw/zinc/76/40/76/582764076.db2.gz MWPRSYGYUFGNSO-SFYZADRCSA-N 0 0 199.206 0.247 20 30 ACEDRN COC[C@H](C#N)OC(=O)C1CC(=O)C1 751490338 582764128 /nfs/dbraw/zinc/76/41/28/582764128.db2.gz JPRBKMOZMQBCHW-QMMMGPOBSA-N 0 0 197.190 0.047 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@@H]1CCCO1 751490822 582764150 /nfs/dbraw/zinc/76/41/50/582764150.db2.gz MWPRSYGYUFGNSO-YUMQZZPRSA-N 0 0 199.206 0.247 20 30 ACEDRN N#CCN1CCC(c2nnc[nH]2)CC1 751500366 582764270 /nfs/dbraw/zinc/76/42/70/582764270.db2.gz ZJFAHJSYEIAOMU-UHFFFAOYSA-N 0 0 191.238 0.508 20 30 ACEDRN COC[C@@H](C#N)OC(=O)[C@H]1CCCO1 751469921 582764462 /nfs/dbraw/zinc/76/44/62/582764462.db2.gz MWPRSYGYUFGNSO-HTQZYQBOSA-N 0 0 199.206 0.247 20 30 ACEDRN Cc1nonc1CN(C)CCC#N 751476010 582764579 /nfs/dbraw/zinc/76/45/79/582764579.db2.gz SXHTVISHTFYQEM-UHFFFAOYSA-N 0 0 180.211 0.724 20 30 ACEDRN COC[C@@H](C#N)OC(=O)C1CC(=O)C1 751490337 582764663 /nfs/dbraw/zinc/76/46/63/582764663.db2.gz JPRBKMOZMQBCHW-MRVPVSSYSA-N 0 0 197.190 0.047 20 30 ACEDRN C#CCCN1C(=O)NC2(CCC2)C1=O 751769161 582765574 /nfs/dbraw/zinc/76/55/74/582765574.db2.gz LQJAUZRWRQMKHV-UHFFFAOYSA-N 0 0 192.218 0.484 20 30 ACEDRN C#CCCn1ccc(=O)c([N+](=O)[O-])c1 751785955 582765593 /nfs/dbraw/zinc/76/55/93/582765593.db2.gz XEAYADAMKYFUOO-UHFFFAOYSA-N 0 0 192.174 0.780 20 30 ACEDRN C#CCNC(=O)N(C)C[C@H](O)C1CC1 751886130 582765901 /nfs/dbraw/zinc/76/59/01/582765901.db2.gz AMSMBDHYYLLELJ-VIFPVBQESA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N(C)C[C@@H](O)C1CC1 751886128 582766119 /nfs/dbraw/zinc/76/61/19/582766119.db2.gz AMSMBDHYYLLELJ-SECBINFHSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H]1COC 751893935 582766254 /nfs/dbraw/zinc/76/62/54/582766254.db2.gz XDMMNBQZTWISFS-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCNC(=O)N(CC)CC(C)(C)O 751886164 582766505 /nfs/dbraw/zinc/76/65/05/582766505.db2.gz BAEXTNFANZOFDJ-UHFFFAOYSA-N 0 0 198.266 0.422 20 30 ACEDRN CCCCn1ccc(C=NO)nc1=O 754289059 582780972 /nfs/dbraw/zinc/78/09/72/582780972.db2.gz RGWXPRLLIKCWRG-UHFFFAOYSA-N 0 0 195.222 0.852 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H]1COC 751893936 582766756 /nfs/dbraw/zinc/76/67/56/582766756.db2.gz XDMMNBQZTWISFS-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN CC#CCN1CC[C@@](F)(C(=O)OC)C1 752084471 582767991 /nfs/dbraw/zinc/76/79/91/582767991.db2.gz QGHPYQGDWZWQHW-JTQLQIEISA-N 0 0 199.225 0.597 20 30 ACEDRN CC#CCN1CC[C@](F)(C(=O)OC)C1 752084472 582768081 /nfs/dbraw/zinc/76/80/81/582768081.db2.gz QGHPYQGDWZWQHW-SNVBAGLBSA-N 0 0 199.225 0.597 20 30 ACEDRN C#CCNC(=O)NCCn1cccc1 752248528 582768530 /nfs/dbraw/zinc/76/85/30/582768530.db2.gz ZRNMMPXGIGGOTL-UHFFFAOYSA-N 0 0 191.234 0.421 20 30 ACEDRN CON=Cc1ccc(C(=O)N(C)C)[nH]1 752159387 582768555 /nfs/dbraw/zinc/76/85/55/582768555.db2.gz CVAIUPNLFNFRLE-UHFFFAOYSA-N 0 0 195.222 0.697 20 30 ACEDRN C[C@@H]1CN(C)CC1=NN1CCOCC1 752155324 582769217 /nfs/dbraw/zinc/76/92/17/582769217.db2.gz PNMKEHPUDKAXGV-SECBINFHSA-N 0 0 197.282 0.256 20 30 ACEDRN C[C@H]1CN(C)CC1=NN1CCOCC1 752155325 582769280 /nfs/dbraw/zinc/76/92/80/582769280.db2.gz PNMKEHPUDKAXGV-VIFPVBQESA-N 0 0 197.282 0.256 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@H]1CC1(C)C 752476222 582769876 /nfs/dbraw/zinc/76/98/76/582769876.db2.gz LNLAAIHCGAVPKC-RNFRBKRXSA-N 0 0 194.234 0.487 20 30 ACEDRN C#CCNC(=O)c1cccc(OC)n1 752397100 582770235 /nfs/dbraw/zinc/77/02/35/582770235.db2.gz KBFYEGYUTZJOKJ-UHFFFAOYSA-N 0 0 190.202 0.453 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)[C@H]1CC1(C)C 752476221 582770355 /nfs/dbraw/zinc/77/03/55/582770355.db2.gz LNLAAIHCGAVPKC-NKWVEPMBSA-N 0 0 194.234 0.487 20 30 ACEDRN CC(C)(C)[C@@H](O)C(=O)NCCCC#N 752840893 582770521 /nfs/dbraw/zinc/77/05/21/582770521.db2.gz KIEITRUBYRIFDG-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(=O)COC(=O)c1ccc(C#N)[nH]1 752522559 582770525 /nfs/dbraw/zinc/77/05/25/582770525.db2.gz PJTYORBHIHQFSO-UHFFFAOYSA-N 0 0 192.174 0.632 20 30 ACEDRN CC(C)(C)[C@H](O)C(=O)NCCCC#N 752840887 582770933 /nfs/dbraw/zinc/77/09/33/582770933.db2.gz KIEITRUBYRIFDG-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC#CC(=O)N1CC(C)(CCOC)C1 752921083 582770991 /nfs/dbraw/zinc/77/09/91/582770991.db2.gz VZHSIOXLKWPZNT-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN COc1cccc(C(=O)OCC#N)n1 752574416 582770999 /nfs/dbraw/zinc/77/09/99/582770999.db2.gz XUDAZDUSKLRNHD-UHFFFAOYSA-N 0 0 192.174 0.771 20 30 ACEDRN C#CCC[N@H+]1CCCN(C(N)=O)CC1 752856201 582771191 /nfs/dbraw/zinc/77/11/91/582771191.db2.gz OXTQUEWWQCBTHO-UHFFFAOYSA-N 0 0 195.266 0.096 20 30 ACEDRN COc1cccc(C(=O)NCC#N)n1 752520034 582771278 /nfs/dbraw/zinc/77/12/78/582771278.db2.gz LLGKNHQZBWLBBG-UHFFFAOYSA-N 0 0 191.190 0.344 20 30 ACEDRN C#CCC[N@@H+](C)CCN1CCCC1=O 752857529 582771409 /nfs/dbraw/zinc/77/14/09/582771409.db2.gz RSHSCIUGJJRXSY-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H](C)COC 753029092 582771728 /nfs/dbraw/zinc/77/17/28/582771728.db2.gz YNVWVRHCPXCIPC-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@@H](C)COC 753029098 582771789 /nfs/dbraw/zinc/77/17/89/582771789.db2.gz YNVWVRHCPXCIPC-DTWKUNHWSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@@H](C)COC 753029101 582771808 /nfs/dbraw/zinc/77/18/08/582771808.db2.gz YNVWVRHCPXCIPC-IUCAKERBSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CC(=O)NCC[C@H]1CCO[C@H](C)C1 753152264 582771810 /nfs/dbraw/zinc/77/18/10/582771810.db2.gz WATDRBHAESEBCO-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCCON=C(N)c1cnccn1 753178969 582771908 /nfs/dbraw/zinc/77/19/08/582771908.db2.gz WMLSNFSJXSUZQU-UHFFFAOYSA-N 0 0 192.222 0.899 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCCOCC 753079735 582771915 /nfs/dbraw/zinc/77/19/15/582771915.db2.gz PGVOAZOMSWFRFB-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CC(=O)Nc1cc(C2CC2)n(C)n1 753089475 582771969 /nfs/dbraw/zinc/77/19/69/582771969.db2.gz XJFCMSSXHNNYOI-UHFFFAOYSA-N 0 0 189.218 0.869 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H](C)COC 753029121 582772061 /nfs/dbraw/zinc/77/20/61/582772061.db2.gz YNVWVRHCPXCIPC-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCCOCC 753079737 582772084 /nfs/dbraw/zinc/77/20/84/582772084.db2.gz PGVOAZOMSWFRFB-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)N[C@H]1CC[C@H](O)CC1 752973899 582772242 /nfs/dbraw/zinc/77/22/42/582772242.db2.gz KLTQRMZJRDNPIY-KYZUINATSA-N 0 0 196.250 0.222 20 30 ACEDRN C#CC(=O)NCC[C@@H]1CCO[C@H](C)C1 753151988 582772304 /nfs/dbraw/zinc/77/23/04/582772304.db2.gz WATDRBHAESEBCO-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)NCC[C@H]1CCO[C@@H](C)C1 753152014 582772386 /nfs/dbraw/zinc/77/23/86/582772386.db2.gz WATDRBHAESEBCO-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)NCC[C@@H]1CCO[C@@H](C)C1 753152017 582772334 /nfs/dbraw/zinc/77/23/34/582772334.db2.gz WATDRBHAESEBCO-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCOC(=O)c1ccnnc1C 753516224 582773097 /nfs/dbraw/zinc/77/30/97/582773097.db2.gz IVRXREKLCIBJMC-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN CCn1nccc1C=NN[C@H](C)CO 753706586 582774178 /nfs/dbraw/zinc/77/41/78/582774178.db2.gz ABWUTAQYGXZPTG-MRVPVSSYSA-N 0 0 196.254 0.207 20 30 ACEDRN CCn1nccc1C=NN[C@@H](C)CO 753706587 582774337 /nfs/dbraw/zinc/77/43/37/582774337.db2.gz ABWUTAQYGXZPTG-QMMMGPOBSA-N 0 0 196.254 0.207 20 30 ACEDRN CCn1nccc1C=NNCCCO 753700976 582774439 /nfs/dbraw/zinc/77/44/39/582774439.db2.gz POYAKUGUKNZWRW-UHFFFAOYSA-N 0 0 196.254 0.209 20 30 ACEDRN CCn1nccc1C=NOCCOC 753709840 582774701 /nfs/dbraw/zinc/77/47/01/582774701.db2.gz RFOSXJIYEHQPHW-UHFFFAOYSA-N 0 0 197.238 0.900 20 30 ACEDRN CCC(=O)CCN1CCO[C@@H](C#N)C1 753721888 582774806 /nfs/dbraw/zinc/77/48/06/582774806.db2.gz RMPHYMZPESQVKX-JTQLQIEISA-N 0 0 196.250 0.580 20 30 ACEDRN CCC(=O)CCN1CCO[C@H](C#N)C1 753721891 582775330 /nfs/dbraw/zinc/77/53/30/582775330.db2.gz RMPHYMZPESQVKX-SNVBAGLBSA-N 0 0 196.250 0.580 20 30 ACEDRN CN(CCC#N)CC[C@H]1CCOC1=O 753847597 582776164 /nfs/dbraw/zinc/77/61/64/582776164.db2.gz VXKPABHXPOGJFB-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C=CCNC(=O)COC(=O)[C@@H]1C[C@@H]1C 753792333 582776189 /nfs/dbraw/zinc/77/61/89/582776189.db2.gz JLBNCUFRSTWSDU-JGVFFNPUSA-N 0 0 197.234 0.488 20 30 ACEDRN C=CCNC(=O)COC(=O)[C@H]1C[C@@H]1C 753792336 582776569 /nfs/dbraw/zinc/77/65/69/582776569.db2.gz JLBNCUFRSTWSDU-YUMQZZPRSA-N 0 0 197.234 0.488 20 30 ACEDRN CCC(=O)CCN1CCOC[C@@H]1C#N 753748520 582776571 /nfs/dbraw/zinc/77/65/71/582776571.db2.gz OYWYBCCTKGTVQL-VIFPVBQESA-N 0 0 196.250 0.580 20 30 ACEDRN CCC(=O)CCN1CCOC[C@H]1C#N 753748518 582776613 /nfs/dbraw/zinc/77/66/13/582776613.db2.gz OYWYBCCTKGTVQL-SECBINFHSA-N 0 0 196.250 0.580 20 30 ACEDRN C=CCNC(=O)COC(=O)[C@@H]1C[C@H]1C 753792332 582776691 /nfs/dbraw/zinc/77/66/91/582776691.db2.gz JLBNCUFRSTWSDU-HTQZYQBOSA-N 0 0 197.234 0.488 20 30 ACEDRN CCN(CC#N)CC[C@@H]1CCOC1=O 753844189 582776775 /nfs/dbraw/zinc/77/67/75/582776775.db2.gz TYRDDELNRJEABU-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CON=C(N)c1ccc2c(c1)CCO2 753822248 582776864 /nfs/dbraw/zinc/77/68/64/582776864.db2.gz PIXMKCROUIIHDX-UHFFFAOYSA-N 0 0 192.218 0.888 20 30 ACEDRN CCN(CC#N)CC[C@H]1CCOC1=O 753844191 582776874 /nfs/dbraw/zinc/77/68/74/582776874.db2.gz TYRDDELNRJEABU-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CN(CCC#N)CC[C@@H]1CCOC1=O 753847596 582776878 /nfs/dbraw/zinc/77/68/78/582776878.db2.gz VXKPABHXPOGJFB-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN C#CCNC(=O)c1coc(OCC)n1 753818035 582776916 /nfs/dbraw/zinc/77/69/16/582776916.db2.gz JQHQPMPZEBBLBH-UHFFFAOYSA-N 0 0 194.190 0.436 20 30 ACEDRN C=CCNC(=O)COC(=O)[C@H]1C[C@H]1C 753792334 582776952 /nfs/dbraw/zinc/77/69/52/582776952.db2.gz JLBNCUFRSTWSDU-SFYZADRCSA-N 0 0 197.234 0.488 20 30 ACEDRN C#CC(=O)Nc1ccc(N(C)C)cn1 753963946 582777349 /nfs/dbraw/zinc/77/73/49/582777349.db2.gz RQCONEOBJQCSEE-UHFFFAOYSA-N 0 0 189.218 0.719 20 30 ACEDRN C#CC(=O)Nc1c2c(nn1C)CCC2 753958911 582777383 /nfs/dbraw/zinc/77/73/83/582777383.db2.gz PWPRSMFDTGGHPZ-UHFFFAOYSA-N 0 0 189.218 0.481 20 30 ACEDRN C#CC(=O)N[C@H](C)C(=O)N[C@H](C)CC 753965291 582777514 /nfs/dbraw/zinc/77/75/14/582777514.db2.gz YBVPNUOSRSCEQE-HTQZYQBOSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(=O)NCc1cn2ccccc2n1 753897712 582777792 /nfs/dbraw/zinc/77/77/92/582777792.db2.gz YOHMXBRXEORFOO-UHFFFAOYSA-N 0 0 199.213 0.584 20 30 ACEDRN C#CC(=O)NC[C@@H](C)Cn1cccn1 753943937 582777895 /nfs/dbraw/zinc/77/78/95/582777895.db2.gz PCFYHMRXEMAADC-SECBINFHSA-N 0 0 191.234 0.269 20 30 ACEDRN C#CC(=O)N[C@@H](C)C(=O)N[C@@H](C)CC 753965296 582777974 /nfs/dbraw/zinc/77/79/74/582777974.db2.gz YBVPNUOSRSCEQE-YUMQZZPRSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(=O)NCCCn1ccnc1C 753951065 582778033 /nfs/dbraw/zinc/77/80/33/582778033.db2.gz ZFQQRJZMIZRUPW-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN C#CC(=O)NC[C@H](C)Cn1cccn1 753943939 582778099 /nfs/dbraw/zinc/77/80/99/582778099.db2.gz PCFYHMRXEMAADC-VIFPVBQESA-N 0 0 191.234 0.269 20 30 ACEDRN C#CC(=O)N[C@@H](C)C(=O)N[C@H](C)CC 753965294 582778200 /nfs/dbraw/zinc/77/82/00/582778200.db2.gz YBVPNUOSRSCEQE-SFYZADRCSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](COCC)C1 754030078 582778207 /nfs/dbraw/zinc/77/82/07/582778207.db2.gz SEPCQQPYUQCVCX-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CC(=O)N(C)CC(=O)OC(C)(C)C 754003840 582778215 /nfs/dbraw/zinc/77/82/15/582778215.db2.gz QJWMUPOCGSAFDI-UHFFFAOYSA-N 0 0 197.234 0.420 20 30 ACEDRN N#CCCCOC(=O)Cc1cc[nH]n1 753892326 582778431 /nfs/dbraw/zinc/77/84/31/582778431.db2.gz WKBIJHYCJWCQFV-UHFFFAOYSA-N 0 0 193.206 0.799 20 30 ACEDRN C#CC(=O)Nc1cnc(C2CC2)nc1 754005389 582778451 /nfs/dbraw/zinc/77/84/51/582778451.db2.gz ZNJIBYZRSUWNKZ-UHFFFAOYSA-N 0 0 187.202 0.926 20 30 ACEDRN C#CC(=O)N[C@H](C)C(=O)N[C@@H](C)CC 753965293 582778455 /nfs/dbraw/zinc/77/84/55/582778455.db2.gz YBVPNUOSRSCEQE-JGVFFNPUSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(=O)Nn1cnc2ccccc21 753915213 582778463 /nfs/dbraw/zinc/77/84/63/582778463.db2.gz WTNXTRGJHSPYGM-UHFFFAOYSA-N 0 0 185.186 0.740 20 30 ACEDRN C#CC(=O)NC[C@H](O)c1ccc(C)o1 754083741 582779158 /nfs/dbraw/zinc/77/91/58/582779158.db2.gz UZIWWZDOLQDKRW-QMMMGPOBSA-N 0 0 193.202 0.371 20 30 ACEDRN C#CC(=O)N1CCC(OC(C)=O)CC1 754093729 582779359 /nfs/dbraw/zinc/77/93/59/582779359.db2.gz QPMGOGVYZLNVPZ-UHFFFAOYSA-N 0 0 195.218 0.174 20 30 ACEDRN C#CC(=O)NC1(CC(=O)OC)CCC1 754068949 582779376 /nfs/dbraw/zinc/77/93/76/582779376.db2.gz QZJZLXILKQQABL-UHFFFAOYSA-N 0 0 195.218 0.222 20 30 ACEDRN C#CC(=O)N[C@@H]1CCOC2(CCC2)C1 754085899 582779510 /nfs/dbraw/zinc/77/95/10/582779510.db2.gz RPUSSUAOLRZPOY-SECBINFHSA-N 0 0 193.246 0.838 20 30 ACEDRN C#CC(=O)Nc1cc(C)c(=O)n(C)c1 754085436 582779519 /nfs/dbraw/zinc/77/95/19/582779519.db2.gz LWLPFEKSNFZAEF-UHFFFAOYSA-N 0 0 190.202 0.265 20 30 ACEDRN C#CC(=O)N1CC[C@](C)(C(=O)OC)C1 754075086 582779598 /nfs/dbraw/zinc/77/95/98/582779598.db2.gz KAZPPMSGFLRCSP-JTQLQIEISA-N 0 0 195.218 0.031 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OCC(C)C)C1 754076315 582779608 /nfs/dbraw/zinc/77/96/08/582779608.db2.gz RFVZAOJLPPFJRB-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CC(=O)NCc1ccc(O)c(F)c1 754086300 582779640 /nfs/dbraw/zinc/77/96/40/582779640.db2.gz WMXPBWQUCJGNKD-UHFFFAOYSA-N 0 0 193.177 0.781 20 30 ACEDRN C#CC(=O)N[C@H]1CCOC2(CCC2)C1 754085901 582779644 /nfs/dbraw/zinc/77/96/44/582779644.db2.gz RPUSSUAOLRZPOY-VIFPVBQESA-N 0 0 193.246 0.838 20 30 ACEDRN C#CC(=O)Nc1ccnc(N(C)C)c1 754067132 582779653 /nfs/dbraw/zinc/77/96/53/582779653.db2.gz YPMPGXHMXLKSSP-UHFFFAOYSA-N 0 0 189.218 0.719 20 30 ACEDRN C#CC(=O)Nc1cc(CC#N)ccn1 754087995 582779656 /nfs/dbraw/zinc/77/96/56/582779656.db2.gz VUOTVRLGCQMZTE-UHFFFAOYSA-N 0 0 185.186 0.719 20 30 ACEDRN C#CC(=O)N1CC[C@@](C)(C(=O)OC)C1 754075093 582779661 /nfs/dbraw/zinc/77/96/61/582779661.db2.gz KAZPPMSGFLRCSP-SNVBAGLBSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CC(=O)NCC1(CCO)CCCC1 754087912 582779669 /nfs/dbraw/zinc/77/96/69/582779669.db2.gz VIYYBLCJPZHWFE-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN C#CC(=O)NCC1(CCOCC)CC1 754092986 582779689 /nfs/dbraw/zinc/77/96/89/582779689.db2.gz YIABHTYSFJBFQH-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CC(=O)N[C@@H]1CCCc2c[nH]nc21 754079732 582779709 /nfs/dbraw/zinc/77/97/09/582779709.db2.gz KSRPJDFOOPLNQO-MRVPVSSYSA-N 0 0 189.218 0.537 20 30 ACEDRN C#CC(=O)Nc1cc(C)cn(C)c1=O 754081177 582779726 /nfs/dbraw/zinc/77/97/26/582779726.db2.gz ZZDNZXXMUBLDTA-UHFFFAOYSA-N 0 0 190.202 0.265 20 30 ACEDRN C#CC(=O)NC[C@@H](O)c1ccc(C)o1 754083727 582779758 /nfs/dbraw/zinc/77/97/58/582779758.db2.gz UZIWWZDOLQDKRW-MRVPVSSYSA-N 0 0 193.202 0.371 20 30 ACEDRN C#CC(=O)N[C@H]1CCCc2c[nH]nc21 754079733 582779784 /nfs/dbraw/zinc/77/97/84/582779784.db2.gz KSRPJDFOOPLNQO-QMMMGPOBSA-N 0 0 189.218 0.537 20 30 ACEDRN C#CC(=O)NCC1(CCOC)CCC1 754075830 582779825 /nfs/dbraw/zinc/77/98/25/582779825.db2.gz PYLARZYDOBQKTC-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CC(=O)NCC(CC)(CC)CCO 754084417 582779945 /nfs/dbraw/zinc/77/99/45/582779945.db2.gz MWKUPTPPCYKNAH-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN C#CC(=O)NCc1ccn2ccnc2c1 754083166 582779954 /nfs/dbraw/zinc/77/99/54/582779954.db2.gz UFQNJQSDTMDOPB-UHFFFAOYSA-N 0 0 199.213 0.584 20 30 ACEDRN C#CC(=O)N1CC[C@H](OCC(C)C)C1 754076313 582779999 /nfs/dbraw/zinc/77/99/99/582779999.db2.gz RFVZAOJLPPFJRB-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN C#CC(=O)Nc1ccc2n[nH]nc2c1 754068737 582780003 /nfs/dbraw/zinc/78/00/03/582780003.db2.gz PIHDBQOIOPQFNV-UHFFFAOYSA-N 0 0 186.174 0.530 20 30 ACEDRN C#CC(=O)NC[C@@H](O)C1CCCCC1 754077738 582780048 /nfs/dbraw/zinc/78/00/48/582780048.db2.gz ZRYPCDDESQGMTC-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CC(=O)NC[C@H](O)C1CCCCC1 754077737 582780109 /nfs/dbraw/zinc/78/01/09/582780109.db2.gz ZRYPCDDESQGMTC-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@H](CC)NC(=O)COCC1CC1 754355012 582780318 /nfs/dbraw/zinc/78/03/18/582780318.db2.gz ZUJDGKAFGIXTQP-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1(O)CCCC1 754371878 582780399 /nfs/dbraw/zinc/78/03/99/582780399.db2.gz RZVOIVPELBFZGR-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1nonc1C 754358248 582780937 /nfs/dbraw/zinc/78/09/37/582780937.db2.gz VGWIUNMTAJUFNV-ZETCQYMHSA-N 0 0 193.206 0.520 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COCC1CC1 754355010 582780580 /nfs/dbraw/zinc/78/05/80/582780580.db2.gz ZUJDGKAFGIXTQP-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC(=O)NCC 754373361 582780610 /nfs/dbraw/zinc/78/06/10/582780610.db2.gz JTAJCPGGSDGHTK-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1nonc1C 754358241 582780817 /nfs/dbraw/zinc/78/08/17/582780817.db2.gz VGWIUNMTAJUFNV-SSDOTTSWSA-N 0 0 193.206 0.520 20 30 ACEDRN CC(C)Cn1ccc(C=NO)nc1=O 754287171 582780854 /nfs/dbraw/zinc/78/08/54/582780854.db2.gz HIWQDGAFDOQUAP-UHFFFAOYSA-N 0 0 195.222 0.707 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1(O)CCCC1 754371877 582780890 /nfs/dbraw/zinc/78/08/90/582780890.db2.gz RZVOIVPELBFZGR-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC(=O)NCC 754373360 582781038 /nfs/dbraw/zinc/78/10/38/582781038.db2.gz JTAJCPGGSDGHTK-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1(COC)CC1 754390432 582781268 /nfs/dbraw/zinc/78/12/68/582781268.db2.gz OSBXTCOUXVKKEQ-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCC(=O)OC 754379743 582781543 /nfs/dbraw/zinc/78/15/43/582781543.db2.gz VTQODMYWMILCMX-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCOCCC(=O)N[C@@H](C#C)CC 754374372 582781616 /nfs/dbraw/zinc/78/16/16/582781616.db2.gz XWYSXSFPXPTUAL-JTQLQIEISA-N 0 0 193.246 0.554 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCC(=O)OC 754379744 582781667 /nfs/dbraw/zinc/78/16/67/582781667.db2.gz VTQODMYWMILCMX-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCNC(=O)NCc1ccccn1 754571293 582781843 /nfs/dbraw/zinc/78/18/43/582781843.db2.gz VNQZYGXDUBBAJH-UHFFFAOYSA-N 0 0 189.218 0.514 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1ncccn1 754388812 582781875 /nfs/dbraw/zinc/78/18/75/582781875.db2.gz NZMQWVHCIKCAIR-MRVPVSSYSA-N 0 0 189.218 0.618 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1ncccn1 754388813 582782122 /nfs/dbraw/zinc/78/21/22/582782122.db2.gz NZMQWVHCIKCAIR-QMMMGPOBSA-N 0 0 189.218 0.618 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1(CC)COC1 754390474 582782143 /nfs/dbraw/zinc/78/21/43/582782143.db2.gz POUJKJIDEQLYAA-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C#C)CC 754374373 582782150 /nfs/dbraw/zinc/78/21/50/582782150.db2.gz XWYSXSFPXPTUAL-SNVBAGLBSA-N 0 0 193.246 0.554 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1(CC)COC1 754390471 582782162 /nfs/dbraw/zinc/78/21/62/582782162.db2.gz POUJKJIDEQLYAA-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1(COC)CC1 754390310 582782173 /nfs/dbraw/zinc/78/21/73/582782173.db2.gz OSBXTCOUXVKKEQ-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@](C)(O)C(C)C 754680269 582782405 /nfs/dbraw/zinc/78/24/05/582782405.db2.gz PONFUKRGXOGJJO-ONGXEEELSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCOC(=O)CCc1nc(C)no1 754669300 582782531 /nfs/dbraw/zinc/78/25/31/582782531.db2.gz YESXAIOQLCHIPZ-UHFFFAOYSA-N 0 0 194.190 0.487 20 30 ACEDRN C=CCON=C(N)CN1CCOCC1 754778679 582782642 /nfs/dbraw/zinc/78/26/42/582782642.db2.gz IDTSWBUIAPKLQS-UHFFFAOYSA-N 0 0 199.254 0.003 20 30 ACEDRN C#CCN(C)Cc1nnc2n1CCC2 754666087 582782682 /nfs/dbraw/zinc/78/26/82/582782682.db2.gz IOFKMRROOYGYII-UHFFFAOYSA-N 0 0 190.250 0.289 20 30 ACEDRN C#CCNC(=O)N[C@@](C)(CO)CCC 754818640 582782734 /nfs/dbraw/zinc/78/27/34/582782734.db2.gz XFMYZMJVXAZLTM-SNVBAGLBSA-N 0 0 198.266 0.470 20 30 ACEDRN CCN(CC#N)CCC1OCCCO1 754640228 582782764 /nfs/dbraw/zinc/78/27/64/582782764.db2.gz KKEGMYJEGXHTGN-UHFFFAOYSA-N 0 0 198.266 0.985 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](O)C(C)(C)C 754680123 582782812 /nfs/dbraw/zinc/78/28/12/582782812.db2.gz NRGFNMMZCLTCRI-DTWKUNHWSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC(=O)OCC 754680088 582782832 /nfs/dbraw/zinc/78/28/32/582782832.db2.gz LNPAQXDREMGFPF-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](O)C(C)(C)C 754680125 582782945 /nfs/dbraw/zinc/78/29/45/582782945.db2.gz NRGFNMMZCLTCRI-RKDXNWHRSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](O)C(C)(C)C 754680124 582782951 /nfs/dbraw/zinc/78/29/51/582782951.db2.gz NRGFNMMZCLTCRI-IUCAKERBSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCNC(=O)N[C@H](CO)CC1CC1 754689641 582782992 /nfs/dbraw/zinc/78/29/92/582782992.db2.gz JTPHCQIGBLNNSU-VIFPVBQESA-N 0 0 196.250 0.080 20 30 ACEDRN CCCCN=Nc1nccn(C)c1=O 755755605 582789058 /nfs/dbraw/zinc/78/90/58/582789058.db2.gz MOKCOURHGARJEC-UHFFFAOYSA-N 0 0 194.238 0.978 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](O)C(C)(C)C 754680122 582783063 /nfs/dbraw/zinc/78/30/63/582783063.db2.gz NRGFNMMZCLTCRI-BDAKNGLRSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCON=C(N)C(C)(C)NC(C)=O 754779535 582783073 /nfs/dbraw/zinc/78/30/73/582783073.db2.gz XFCJNPUNDQSAOI-UHFFFAOYSA-N 0 0 199.254 0.586 20 30 ACEDRN C#CCNC(=O)N[C@@H](CO)CC1CC1 754689640 582783107 /nfs/dbraw/zinc/78/31/07/582783107.db2.gz JTPHCQIGBLNNSU-SECBINFHSA-N 0 0 196.250 0.080 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@](C)(O)C(C)C 754680267 582783156 /nfs/dbraw/zinc/78/31/56/582783156.db2.gz PONFUKRGXOGJJO-KOLCDFICSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC(=O)OCC 754680089 582783180 /nfs/dbraw/zinc/78/31/80/582783180.db2.gz LNPAQXDREMGFPF-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCNC(=O)N[C@](C)(CO)CCC 754818639 582783199 /nfs/dbraw/zinc/78/31/99/582783199.db2.gz XFMYZMJVXAZLTM-JTQLQIEISA-N 0 0 198.266 0.470 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@](C)(O)C(C)C 754680268 582783225 /nfs/dbraw/zinc/78/32/25/582783225.db2.gz PONFUKRGXOGJJO-MWLCHTKSSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@](C)(O)C(C)C 754680266 582783301 /nfs/dbraw/zinc/78/33/01/582783301.db2.gz PONFUKRGXOGJJO-GXSJLCMTSA-N 0 0 197.278 0.921 20 30 ACEDRN COCC(C)(C)C=NN1CN=NC1=O 754960742 582783869 /nfs/dbraw/zinc/78/38/69/582783869.db2.gz GRHPQBCTXMTYDQ-UHFFFAOYSA-N 0 0 198.226 0.490 20 30 ACEDRN C#CCNC(=O)NC[C@@H](CC)CCO 755046375 582784094 /nfs/dbraw/zinc/78/40/94/582784094.db2.gz FTMNAAOSFWURNS-VIFPVBQESA-N 0 0 198.266 0.327 20 30 ACEDRN CCON=C(C)CN1C(=O)CCC1=O 754923841 582784183 /nfs/dbraw/zinc/78/41/83/582784183.db2.gz QZIHBDAZLVARAU-UHFFFAOYSA-N 0 0 198.222 0.548 20 30 ACEDRN C#CCNC(=O)NC(CC)(CC)CO 755047490 582784188 /nfs/dbraw/zinc/78/41/88/582784188.db2.gz NEDYOHSPZGOXIH-UHFFFAOYSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)NC[C@H](CC)CCO 755046373 582784552 /nfs/dbraw/zinc/78/45/52/582784552.db2.gz FTMNAAOSFWURNS-SECBINFHSA-N 0 0 198.266 0.327 20 30 ACEDRN C#CCNC(=O)NC[C@]1(C)CCCO1 755046157 582784590 /nfs/dbraw/zinc/78/45/90/582784590.db2.gz AJABEKGISPYBCM-JTQLQIEISA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCNC(=O)NC[C@@]1(C)CCCO1 755046160 582784895 /nfs/dbraw/zinc/78/48/95/582784895.db2.gz AJABEKGISPYBCM-SNVBAGLBSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCN(C)C(=O)OC[C@H]1CCCO1 805076703 582785514 /nfs/dbraw/zinc/78/55/14/582785514.db2.gz SMCISPXJFJDGRH-SECBINFHSA-N 0 0 197.234 0.867 20 30 ACEDRN CCC1(C(=O)NC[C@@H](C)C#N)COC1 755354940 582785688 /nfs/dbraw/zinc/78/56/88/582785688.db2.gz FKMMSNBBTATQTR-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnc(C)[nH]1 755257850 582785707 /nfs/dbraw/zinc/78/57/07/582785707.db2.gz NAMQCPDTIVYFIX-UHFFFAOYSA-N 0 0 191.234 0.860 20 30 ACEDRN CCC1(C(=O)N[C@@H](C)CC#N)COC1 755253043 582785876 /nfs/dbraw/zinc/78/58/76/582785876.db2.gz GZRZUXYKKOFGBM-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CC(=O)NCCc1ccncc1C 755212127 582785912 /nfs/dbraw/zinc/78/59/12/582785912.db2.gz YXVCBJZMXTUIMT-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN CCC1(C(=O)N(C)CCC#N)COC1 755231352 582786007 /nfs/dbraw/zinc/78/60/07/582786007.db2.gz SOMZJTRULQEANC-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CCC1(C(=O)N[C@H](C)CC#N)COC1 755253042 582786012 /nfs/dbraw/zinc/78/60/12/582786012.db2.gz GZRZUXYKKOFGBM-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CCC1(C(=O)NC[C@H](C)C#N)COC1 755354936 582786033 /nfs/dbraw/zinc/78/60/33/582786033.db2.gz FKMMSNBBTATQTR-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN C#CCN(C)C(=O)OC[C@@H]1CCCO1 805076704 582786053 /nfs/dbraw/zinc/78/60/53/582786053.db2.gz SMCISPXJFJDGRH-VIFPVBQESA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCN(CC)C(=O)C1(CC)COC1 755242816 582786117 /nfs/dbraw/zinc/78/61/17/582786117.db2.gz YGCJRKZMFGCGRP-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCNC(=O)CCc1ccncn1 755316784 582786192 /nfs/dbraw/zinc/78/61/92/582786192.db2.gz CSNKULASDGJTBD-UHFFFAOYSA-N 0 0 189.218 0.159 20 30 ACEDRN C#C[C@H](C)NC(=O)OC[C@@H]1CCCO1 805080965 582786519 /nfs/dbraw/zinc/78/65/19/582786519.db2.gz AKMQZWISHPXCAR-IUCAKERBSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C)C1CC1 755420696 582786603 /nfs/dbraw/zinc/78/66/03/582786603.db2.gz CWNXANXFDNNYOR-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)OC[C@@H]1CCCO1 805080963 582786717 /nfs/dbraw/zinc/78/67/17/582786717.db2.gz AKMQZWISHPXCAR-BDAKNGLRSA-N 0 0 197.234 0.913 20 30 ACEDRN Cn1cncc1C=NN1CCOCC1 755492086 582786721 /nfs/dbraw/zinc/78/67/21/582786721.db2.gz YRVJOESAMHWWGJ-UHFFFAOYSA-N 0 0 194.238 0.086 20 30 ACEDRN C#CCOCCC(=O)N[C@@H](C)COC 755383680 582786727 /nfs/dbraw/zinc/78/67/27/582786727.db2.gz LKRJKZMIKQCXFD-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C(=NN1CCOCC1)C1CCOCC1 755491971 582786786 /nfs/dbraw/zinc/78/67/86/582786786.db2.gz VLTZOESJPNOECO-UHFFFAOYSA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C)COC 755383679 582786920 /nfs/dbraw/zinc/78/69/20/582786920.db2.gz LKRJKZMIKQCXFD-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN Cc1[nH]cnc1C=NN1CCOCC1 755490161 582787135 /nfs/dbraw/zinc/78/71/35/582787135.db2.gz DCPVVZUYFAAVNF-UHFFFAOYSA-N 0 0 194.238 0.384 20 30 ACEDRN C#CCCCNC(=O)C1(CC)COC1 755357067 582787184 /nfs/dbraw/zinc/78/71/84/582787184.db2.gz JMZJYAOHWPOIQR-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#C[C@@H](C)NC(=O)OC[C@H]1CCCO1 805080966 582787188 /nfs/dbraw/zinc/78/71/88/582787188.db2.gz AKMQZWISHPXCAR-RKDXNWHRSA-N 0 0 197.234 0.913 20 30 ACEDRN C#C[C@H](C)NC(=O)OC[C@H]1CCCO1 805080964 582787278 /nfs/dbraw/zinc/78/72/78/582787278.db2.gz AKMQZWISHPXCAR-DTWKUNHWSA-N 0 0 197.234 0.913 20 30 ACEDRN N#CCCNC(=O)OC[C@@H]1CCCO1 805082710 582787503 /nfs/dbraw/zinc/78/75/03/582787503.db2.gz WIJUBRCXHXJOET-QMMMGPOBSA-N 0 0 198.222 0.805 20 30 ACEDRN c1cnc(N=NCc2c[nH]cn2)cn1 755635313 582787505 /nfs/dbraw/zinc/78/75/05/582787505.db2.gz VPFRFWFGNLWTOK-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN c1cnc(N=NCc2cc[nH]n2)cn1 755635231 582787698 /nfs/dbraw/zinc/78/76/98/582787698.db2.gz UAVOMDLPINKUBJ-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN c1cnc(N=NCc2cc[nH]n2)nc1 755633402 582787808 /nfs/dbraw/zinc/78/78/08/582787808.db2.gz DZOHFZSZPSLWCR-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN N#CCOC(=O)CCc1ccncn1 755636348 582787889 /nfs/dbraw/zinc/78/78/89/582787889.db2.gz YVKWPEFNBSVXRI-UHFFFAOYSA-N 0 0 191.190 0.476 20 30 ACEDRN C#CCOCCC(=O)N(C)CCOC 755609263 582788011 /nfs/dbraw/zinc/78/80/11/582788011.db2.gz QBIXXYPJPCDVAW-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN Cn1cc(C=NNC2CCCC2)nn1 755689122 582788066 /nfs/dbraw/zinc/78/80/66/582788066.db2.gz LFSDQQZUAWAPHK-UHFFFAOYSA-N 0 0 193.254 0.681 20 30 ACEDRN C#CCOC(=O)CCc1ccncn1 755644712 582788161 /nfs/dbraw/zinc/78/81/61/582788161.db2.gz TWTGXZZRDVRXSO-UHFFFAOYSA-N 0 0 190.202 0.586 20 30 ACEDRN CCC1(C(=O)NC(C)(C)C#N)COC1 755690916 582788194 /nfs/dbraw/zinc/78/81/94/582788194.db2.gz BNFRPZJHIYNNAS-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN c1cnc(N=NCc2c[nH]cn2)nc1 755635267 582788317 /nfs/dbraw/zinc/78/83/17/582788317.db2.gz UTWUOYWZMOKWOM-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C#CCOCCC(=O)NCCOCC 755553769 582788357 /nfs/dbraw/zinc/78/83/57/582788357.db2.gz FJWGPZRHWOCTTJ-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCOCCC(=O)N(CC)CC#C 755646622 582788416 /nfs/dbraw/zinc/78/84/16/582788416.db2.gz XPSBDLFLUQWMLX-UHFFFAOYSA-N 0 0 193.246 0.508 20 30 ACEDRN N#CCCNC(=O)OC[C@H]1CCCO1 805082709 582788483 /nfs/dbraw/zinc/78/84/83/582788483.db2.gz WIJUBRCXHXJOET-MRVPVSSYSA-N 0 0 198.222 0.805 20 30 ACEDRN C#CCOCCC(=O)NCC1CCC1 755504915 582788485 /nfs/dbraw/zinc/78/84/85/582788485.db2.gz GHVFHIFEYSKGGA-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC(C)(C)CC=NN1CC(=O)NC1=O 755612847 582788499 /nfs/dbraw/zinc/78/84/99/582788499.db2.gz YCLHPXMOUYTBSE-UHFFFAOYSA-N 0 0 197.238 0.960 20 30 ACEDRN C#CCOCCC(=O)N[C@@H](C)CC#N 755791686 582788707 /nfs/dbraw/zinc/78/87/07/582788707.db2.gz YUMUGVAHNBEMGY-VIFPVBQESA-N 0 0 194.234 0.445 20 30 ACEDRN COCCON=C(C)c1nccn1C 755759599 582788857 /nfs/dbraw/zinc/78/88/57/582788857.db2.gz XZVTUAMFBDKZEV-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN C(=NNC1CCOCC1)c1c[nH]cn1 755769436 582788903 /nfs/dbraw/zinc/78/89/03/582788903.db2.gz NUASBUCXSJOHFY-UHFFFAOYSA-N 0 0 194.238 0.512 20 30 ACEDRN COCCON=Cc1cn(C)nc1C 755758279 582788936 /nfs/dbraw/zinc/78/89/36/582788936.db2.gz OFMZGOFUYLXSPW-UHFFFAOYSA-N 0 0 197.238 0.725 20 30 ACEDRN CCC(CC)NN=Cc1cn(C)nn1 755731723 582788951 /nfs/dbraw/zinc/78/89/51/582788951.db2.gz VSIUERMPPMRJLO-UHFFFAOYSA-N 0 0 195.270 0.927 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C)CC#N 755791681 582788956 /nfs/dbraw/zinc/78/89/56/582788956.db2.gz YUMUGVAHNBEMGY-SECBINFHSA-N 0 0 194.234 0.445 20 30 ACEDRN CC(C)CN=Nc1nccn(C)c1=O 755756544 582789106 /nfs/dbraw/zinc/78/91/06/582789106.db2.gz WQNUANAWFPSVGL-UHFFFAOYSA-N 0 0 194.238 0.834 20 30 ACEDRN CCn1ccnc1C=NN[C@@H](C)CO 755757070 582789139 /nfs/dbraw/zinc/78/91/39/582789139.db2.gz DJFKQSOGXITBTF-QMMMGPOBSA-N 0 0 196.254 0.207 20 30 ACEDRN CCn1ccnc1C=NN[C@H](C)CO 755757068 582789149 /nfs/dbraw/zinc/78/91/49/582789149.db2.gz DJFKQSOGXITBTF-MRVPVSSYSA-N 0 0 196.254 0.207 20 30 ACEDRN C(=NNC1CCOCC1)c1cc[nH]n1 755765124 582789181 /nfs/dbraw/zinc/78/91/81/582789181.db2.gz DPHNCYRVXCNVIM-UHFFFAOYSA-N 0 0 194.238 0.512 20 30 ACEDRN c1cnnc(N=NCc2c[nH]cn2)c1 755733645 582789332 /nfs/dbraw/zinc/78/93/32/582789332.db2.gz QIOKBYNIVDBYGS-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN c1cnnc(N=NCc2cc[nH]n2)c1 755733699 582789361 /nfs/dbraw/zinc/78/93/61/582789361.db2.gz SMKMFDGNPHHANM-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C#CCOCCC(=O)Nc1cc[nH]n1 755731770 582789367 /nfs/dbraw/zinc/78/93/67/582789367.db2.gz XGTSHYQNWBFUCD-UHFFFAOYSA-N 0 0 193.206 0.388 20 30 ACEDRN CCn1ccnc1C=NNCCCO 755700601 582789394 /nfs/dbraw/zinc/78/93/94/582789394.db2.gz SAAGIFSZJOBIMS-UHFFFAOYSA-N 0 0 196.254 0.209 20 30 ACEDRN C#CCOCCC(=O)Nc1ccon1 755757404 582789398 /nfs/dbraw/zinc/78/93/98/582789398.db2.gz UIGXLAZZUPPPPF-UHFFFAOYSA-N 0 0 194.190 0.653 20 30 ACEDRN Cn1ccnc(N=NCC2CC2)c1=O 755754304 582789454 /nfs/dbraw/zinc/78/94/54/582789454.db2.gz CGYZRDJRDPKBRS-UHFFFAOYSA-N 0 0 192.222 0.588 20 30 ACEDRN C[C@H](C#N)CNN=Cc1cncn1C 755802225 582789796 /nfs/dbraw/zinc/78/97/96/582789796.db2.gz LROSRNULQXNILZ-MRVPVSSYSA-N 0 0 191.238 0.503 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1cncn1C 755802236 582789844 /nfs/dbraw/zinc/78/98/44/582789844.db2.gz LROSRNULQXNILZ-QMMMGPOBSA-N 0 0 191.238 0.503 20 30 ACEDRN C#CCCCNC(=O)CCOCC#C 755935960 582790127 /nfs/dbraw/zinc/79/01/27/582790127.db2.gz AWJRMRQFKXSUOO-UHFFFAOYSA-N 0 0 193.246 0.556 20 30 ACEDRN C#CCOCCC(=O)NCCC1CC1 755935982 582790251 /nfs/dbraw/zinc/79/02/51/582790251.db2.gz CPKMNXMIHUTDBM-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCC(=O)NCC1(C)CC1 755950805 582790316 /nfs/dbraw/zinc/79/03/16/582790316.db2.gz UCHWTFRYOKVWLC-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCC(=O)NC1CC=CC1 755972346 582790597 /nfs/dbraw/zinc/79/05/97/582790597.db2.gz RGCZFTLZKQSTNC-UHFFFAOYSA-N 0 0 193.246 0.861 20 30 ACEDRN C#CCOCCC(=O)NC1CC(C)C1 755944914 582790752 /nfs/dbraw/zinc/79/07/52/582790752.db2.gz CUGUKTLQACJDPS-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCNC(=O)[C@@H](O)C(C)(C)C 756152024 582791053 /nfs/dbraw/zinc/79/10/53/582791053.db2.gz IYSIHWLNVSPONF-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCOC(=O)Cc1cc(C)n[nH]1 756235954 582791383 /nfs/dbraw/zinc/79/13/83/582791383.db2.gz FYXCLFUQBLUBLK-UHFFFAOYSA-N 0 0 192.218 0.827 20 30 ACEDRN C#CCOCCC(=O)NCCC#CC 756139428 582791499 /nfs/dbraw/zinc/79/14/99/582791499.db2.gz HLLRGASTFDYKDS-UHFFFAOYSA-N 0 0 193.246 0.556 20 30 ACEDRN CC#CCCNC(=O)c1ncccn1 756143407 582791525 /nfs/dbraw/zinc/79/15/25/582791525.db2.gz JVBDYUZEJPUJDP-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN CC#CCCNC(=O)[C@H](O)C(C)(C)C 756152025 582791547 /nfs/dbraw/zinc/79/15/47/582791547.db2.gz IYSIHWLNVSPONF-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CCCNC(=O)C1(CC)COC1 756142041 582791624 /nfs/dbraw/zinc/79/16/24/582791624.db2.gz OPHOMQONFDYZPE-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCC(=O)O[C@@H](C)C(C)=O 756305536 582792130 /nfs/dbraw/zinc/79/21/30/582792130.db2.gz RADQMBZIKRPEJM-VIFPVBQESA-N 0 0 198.218 0.547 20 30 ACEDRN C#CCNC(=O)NC1(CO)CCCC1 756335474 582792133 /nfs/dbraw/zinc/79/21/33/582792133.db2.gz IUKLJEVAYCUXPC-UHFFFAOYSA-N 0 0 196.250 0.224 20 30 ACEDRN C#CCOCCC(=O)O[C@H](C)C(C)=O 756305535 582792198 /nfs/dbraw/zinc/79/21/98/582792198.db2.gz RADQMBZIKRPEJM-SECBINFHSA-N 0 0 198.218 0.547 20 30 ACEDRN C#CCN1CCO[C@H]([C@H]2CCCO2)C1 756897212 582793418 /nfs/dbraw/zinc/79/34/18/582793418.db2.gz WCJUTNGMQNZVFI-MNOVXSKESA-N 0 0 195.262 0.499 20 30 ACEDRN C#CCNC(=O)N[C@](C)(CO)C1CC1 756335233 582792287 /nfs/dbraw/zinc/79/22/87/582792287.db2.gz GSLMGDOYDKLMPG-SNVBAGLBSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCOCCC(=O)OCCCC#N 756305680 582792301 /nfs/dbraw/zinc/79/23/01/582792301.db2.gz XSDVFWBGYGHCBO-UHFFFAOYSA-N 0 0 195.218 0.873 20 30 ACEDRN C[C@@H](C#N)OC(=O)C[C@@](C)(O)C1CC1 756323277 582792372 /nfs/dbraw/zinc/79/23/72/582792372.db2.gz ANRSUGYRHVJDCC-OIBJUYFYSA-N 0 0 197.234 0.993 20 30 ACEDRN C#CCNC(=O)N[C@@](C)(CO)C1CC1 756335231 582792382 /nfs/dbraw/zinc/79/23/82/582792382.db2.gz GSLMGDOYDKLMPG-JTQLQIEISA-N 0 0 196.250 0.080 20 30 ACEDRN C[C@H](C#N)OC(=O)C[C@](C)(O)C1CC1 756323280 582792433 /nfs/dbraw/zinc/79/24/33/582792433.db2.gz ANRSUGYRHVJDCC-XCBNKYQSSA-N 0 0 197.234 0.993 20 30 ACEDRN C[C@@H](C#N)OC(=O)C[C@](C)(O)C1CC1 756323281 582792492 /nfs/dbraw/zinc/79/24/92/582792492.db2.gz ANRSUGYRHVJDCC-XVKPBYJWSA-N 0 0 197.234 0.993 20 30 ACEDRN C[C@H](C#N)OC(=O)C[C@@](C)(O)C1CC1 756323257 582792529 /nfs/dbraw/zinc/79/25/29/582792529.db2.gz ANRSUGYRHVJDCC-GMSGAONNSA-N 0 0 197.234 0.993 20 30 ACEDRN C#CCOCCC(=O)O[C@@H](C#N)CC 756580219 582792914 /nfs/dbraw/zinc/79/29/14/582792914.db2.gz OBRIXSOISZMKIZ-SECBINFHSA-N 0 0 195.218 0.872 20 30 ACEDRN C#CCNC(=O)NCCOCCC=C 756867515 582792947 /nfs/dbraw/zinc/79/29/47/582792947.db2.gz NSLOQSPSESVHJE-UHFFFAOYSA-N 0 0 196.250 0.512 20 30 ACEDRN C#CCOCCC(=O)O[C@@H]1CCOC1 756548189 582792991 /nfs/dbraw/zinc/79/29/91/582792991.db2.gz NMRFIRZZMURWNU-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN C#CCN1CCO[C@H]([C@@H]2CCCO2)C1 756897213 582793078 /nfs/dbraw/zinc/79/30/78/582793078.db2.gz WCJUTNGMQNZVFI-QWRGUYRKSA-N 0 0 195.262 0.499 20 30 ACEDRN C=C(C)COC(=O)CCc1nnc[nH]1 756766183 582793100 /nfs/dbraw/zinc/79/31/00/582793100.db2.gz KBGSFFLWTGAWGW-UHFFFAOYSA-N 0 0 195.222 0.857 20 30 ACEDRN C#CCN1CCO[C@@H]([C@@H]2CCCO2)C1 756897214 582793168 /nfs/dbraw/zinc/79/31/68/582793168.db2.gz WCJUTNGMQNZVFI-WDEREUQCSA-N 0 0 195.262 0.499 20 30 ACEDRN CC#CCOC(=O)Cc1cc(C)n[nH]1 756703785 582793199 /nfs/dbraw/zinc/79/31/99/582793199.db2.gz RQWFZZMOWNJHPE-UHFFFAOYSA-N 0 0 192.218 0.827 20 30 ACEDRN C#CCN1CCO[C@@H]([C@H]2CCCO2)C1 756897211 582793242 /nfs/dbraw/zinc/79/32/42/582793242.db2.gz WCJUTNGMQNZVFI-GHMZBOCLSA-N 0 0 195.262 0.499 20 30 ACEDRN C#CCNC(=O)NC(C)(C)CCOC 756776948 582793309 /nfs/dbraw/zinc/79/33/09/582793309.db2.gz DATXGNJPNHCFKZ-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C/C=C(\C)C(=O)N1CCOC[C@H]1C#N 756954758 582793321 /nfs/dbraw/zinc/79/33/21/582793321.db2.gz XPFMXNJVFNCLJC-QZGLAHODSA-N 0 0 194.234 0.704 20 30 ACEDRN C/C=C(/C)C(=O)N1CCOC[C@H]1C#N 756954757 582793386 /nfs/dbraw/zinc/79/33/86/582793386.db2.gz XPFMXNJVFNCLJC-PTDYZRSTSA-N 0 0 194.234 0.704 20 30 ACEDRN C#CCOCCC(=O)O[C@H](C#N)CC 756580220 582793391 /nfs/dbraw/zinc/79/33/91/582793391.db2.gz OBRIXSOISZMKIZ-VIFPVBQESA-N 0 0 195.218 0.872 20 30 ACEDRN CC(C)N=Nc1ccc(C(N)=O)nn1 756833014 582793466 /nfs/dbraw/zinc/79/34/66/582793466.db2.gz YOCMEYRUHBDXFO-UHFFFAOYSA-N 0 0 193.210 0.383 20 30 ACEDRN Cc1cc(CC(=O)O[C@H](C)C#N)[nH]n1 756702169 582793636 /nfs/dbraw/zinc/79/36/36/582793636.db2.gz WLAVHYJHBGFXPP-SSDOTTSWSA-N 0 0 193.206 0.716 20 30 ACEDRN Cc1cc(CC(=O)O[C@@H](C)C#N)[nH]n1 756702170 582793680 /nfs/dbraw/zinc/79/36/80/582793680.db2.gz WLAVHYJHBGFXPP-ZETCQYMHSA-N 0 0 193.206 0.716 20 30 ACEDRN C#CCOCCC(=O)O[C@H]1CCOC1 756548192 582793747 /nfs/dbraw/zinc/79/37/47/582793747.db2.gz NMRFIRZZMURWNU-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN C/C=C(/C)C(=O)N1CCOC[C@@H]1C#N 756954755 582793768 /nfs/dbraw/zinc/79/37/68/582793768.db2.gz XPFMXNJVFNCLJC-CHDHTGKKSA-N 0 0 194.234 0.704 20 30 ACEDRN C#CCOCCN(C)CCC#N 839532495 582793796 /nfs/dbraw/zinc/79/37/96/582793796.db2.gz SUQKVOJNAKNRCY-UHFFFAOYSA-N 0 0 166.224 0.482 20 30 ACEDRN C/C=C(\C)C(=O)N1CCOC[C@@H]1C#N 756954756 582793815 /nfs/dbraw/zinc/79/38/15/582793815.db2.gz XPFMXNJVFNCLJC-IPQKIJNHSA-N 0 0 194.234 0.704 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cccc[n+]1[O-] 757010568 582794169 /nfs/dbraw/zinc/79/41/69/582794169.db2.gz UQLTXEZRHNYQMC-QMMMGPOBSA-N 0 0 192.218 0.624 20 30 ACEDRN C=C(Cl)CN1CC(=O)N(C)C1 839545493 582794189 /nfs/dbraw/zinc/79/41/89/582794189.db2.gz KKBAPAQZQAESEN-UHFFFAOYSA-N 0 0 174.631 0.470 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccc[n+]([O-])c1 757013718 582794293 /nfs/dbraw/zinc/79/42/93/582794293.db2.gz TXYPRACIOBZHEX-QMMMGPOBSA-N 0 0 192.218 0.624 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H](CCO)C1CC1 757088783 582794369 /nfs/dbraw/zinc/79/43/69/582794369.db2.gz XKWODLCQRPWYDZ-APPZFPTMSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](CCO)C1CC1 757088888 582794467 /nfs/dbraw/zinc/79/44/67/582794467.db2.gz XKWODLCQRPWYDZ-VXNVDRBHSA-N 0 0 196.250 0.423 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cc[n+]([O-])cc1 757014196 582794510 /nfs/dbraw/zinc/79/45/10/582794510.db2.gz WLVFXHJILMJYBE-QMMMGPOBSA-N 0 0 192.218 0.624 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](CCO)C1CC1 757088880 582794546 /nfs/dbraw/zinc/79/45/46/582794546.db2.gz XKWODLCQRPWYDZ-CBAPKCEASA-N 0 0 196.250 0.423 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cc[n+]([O-])cc1 757014195 582794550 /nfs/dbraw/zinc/79/45/50/582794550.db2.gz WLVFXHJILMJYBE-MRVPVSSYSA-N 0 0 192.218 0.624 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccc[n+]([O-])c1 757013717 582794722 /nfs/dbraw/zinc/79/47/22/582794722.db2.gz TXYPRACIOBZHEX-MRVPVSSYSA-N 0 0 192.218 0.624 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](CCO)C1CC1 757088886 582794762 /nfs/dbraw/zinc/79/47/62/582794762.db2.gz XKWODLCQRPWYDZ-IONNQARKSA-N 0 0 196.250 0.423 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cccc[n+]1[O-] 757010567 582794787 /nfs/dbraw/zinc/79/47/87/582794787.db2.gz UQLTXEZRHNYQMC-MRVPVSSYSA-N 0 0 192.218 0.624 20 30 ACEDRN C#C[C@@H](NCCC#N)[C@@H]1CCCO1 839563569 582794933 /nfs/dbraw/zinc/79/49/33/582794933.db2.gz ITMXKKVIXKPQJY-ZJUUUORDSA-N 0 0 178.235 0.670 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839683531 582796116 /nfs/dbraw/zinc/79/61/16/582796116.db2.gz CWDGXUXTSWNIGP-BWZBUEFSSA-N 0 0 198.222 0.732 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)NCC 839580935 582795110 /nfs/dbraw/zinc/79/51/10/582795110.db2.gz MHTGOCJXNOCUKX-UHFFFAOYSA-N 0 0 182.267 0.466 20 30 ACEDRN Cn1cc(C(=O)OC(C)(C)C#N)cn1 805116103 582795116 /nfs/dbraw/zinc/79/51/16/582795116.db2.gz VSZUBXZEZVPNDD-UHFFFAOYSA-N 0 0 193.206 0.879 20 30 ACEDRN C#C[C@@H](NCCC#N)[C@H]1CCCO1 839563566 582795147 /nfs/dbraw/zinc/79/51/47/582795147.db2.gz ITMXKKVIXKPQJY-NXEZZACHSA-N 0 0 178.235 0.670 20 30 ACEDRN C#CCN(C)CC(=O)NCCCCC 839578569 582795151 /nfs/dbraw/zinc/79/51/51/582795151.db2.gz OTHCUDGSCHBVHW-UHFFFAOYSA-N 0 0 196.294 0.858 20 30 ACEDRN C=C(Cl)CN(C)C(C)(C)C(N)=O 839614622 582795183 /nfs/dbraw/zinc/79/51/83/582795183.db2.gz QENWPQZKCOZZCL-UHFFFAOYSA-N 0 0 190.674 0.935 20 30 ACEDRN C=C(Cl)CN1CCc2nn[nH]c2C1 839574201 582795233 /nfs/dbraw/zinc/79/52/33/582795233.db2.gz ADQMAYRFMGEAKA-UHFFFAOYSA-N 0 0 198.657 0.915 20 30 ACEDRN C=C(Cl)CN(C)CCC(N)=O 839601639 582795277 /nfs/dbraw/zinc/79/52/77/582795277.db2.gz MHWOIGLXHABXLX-UHFFFAOYSA-N 0 0 176.647 0.546 20 30 ACEDRN C#CCN(C)[C@@H](C)c1nnc(C)[nH]1 839580508 582795447 /nfs/dbraw/zinc/79/54/47/582795447.db2.gz ZAVJAOIFJULSSR-ZETCQYMHSA-N 0 0 178.239 0.739 20 30 ACEDRN C#C[C@H](NCCC#N)[C@H]1CCCO1 839563568 582795500 /nfs/dbraw/zinc/79/55/00/582795500.db2.gz ITMXKKVIXKPQJY-VHSXEESVSA-N 0 0 178.235 0.670 20 30 ACEDRN C=C(Cl)CN[C@H]1COC[C@H]1OC 839619344 582795503 /nfs/dbraw/zinc/79/55/03/582795503.db2.gz MYZJRTKAZFJCPG-JGVFFNPUSA-N 0 0 191.658 0.742 20 30 ACEDRN C#CCN1CCCc2c(cnn2C)C1 839628541 582795525 /nfs/dbraw/zinc/79/55/25/582795525.db2.gz UCEFCSRBLWOUTM-UHFFFAOYSA-N 0 0 189.262 0.802 20 30 ACEDRN C#CCN(C)[C@H](C)c1nnc(C)[nH]1 839580503 582795610 /nfs/dbraw/zinc/79/56/10/582795610.db2.gz ZAVJAOIFJULSSR-SSDOTTSWSA-N 0 0 178.239 0.739 20 30 ACEDRN O=C(NCC#CCO)C1(F)CCCC1 839759132 582796126 /nfs/dbraw/zinc/79/61/26/582796126.db2.gz UZJRQTBVUUEVFV-UHFFFAOYSA-N 0 0 199.225 0.381 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839701258 582796128 /nfs/dbraw/zinc/79/61/28/582796128.db2.gz OYPRQESDLRMSFJ-FSDSQADBSA-N 0 0 184.195 0.342 20 30 ACEDRN C#CCN(CC#N)CCC1(O)CCC1 839592433 582795875 /nfs/dbraw/zinc/79/58/75/582795875.db2.gz JSFRVSYKUYGOSM-UHFFFAOYSA-N 0 0 192.262 0.750 20 30 ACEDRN C#C[C@H](NCCC#N)[C@@H]1CCCO1 839563567 582795884 /nfs/dbraw/zinc/79/58/84/582795884.db2.gz ITMXKKVIXKPQJY-UWVGGRQHSA-N 0 0 178.235 0.670 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839741656 582796069 /nfs/dbraw/zinc/79/60/69/582796069.db2.gz VEYLMLZYYHFYBU-BWZBUEFSSA-N 0 0 196.206 0.132 20 30 ACEDRN C[C@@H](CC(=O)NCC#CCO)C1CC1 839756243 582796104 /nfs/dbraw/zinc/79/61/04/582796104.db2.gz UKXGRBXBONGVJQ-VIFPVBQESA-N 0 0 195.262 0.535 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839723848 582796562 /nfs/dbraw/zinc/79/65/62/582796562.db2.gz KLUGCVBGSIAOBQ-HTQZYQBOSA-N 0 0 198.222 0.686 20 30 ACEDRN C(=NNC1CCOCC1)c1ncc[nH]1 757591349 582796270 /nfs/dbraw/zinc/79/62/70/582796270.db2.gz FOXQUSKGHYBCQY-UHFFFAOYSA-N 0 0 194.238 0.512 20 30 ACEDRN C=CCCCC(=O)NCC#CCO 839755785 582796343 /nfs/dbraw/zinc/79/63/43/582796343.db2.gz NHGCEKMIQZTOAJ-UHFFFAOYSA-N 0 0 181.235 0.455 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839736203 582796348 /nfs/dbraw/zinc/79/63/48/582796348.db2.gz IHKFPVDKNAUOSH-BWZBUEFSSA-N 0 0 196.206 0.180 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839790088 582796357 /nfs/dbraw/zinc/79/63/57/582796357.db2.gz MLNZKDVFHKKESA-HTQZYQBOSA-N 0 0 198.222 0.734 20 30 ACEDRN CC(C)[C@@H](F)C(=O)NCC#CCO 839757638 582796366 /nfs/dbraw/zinc/79/63/66/582796366.db2.gz CTOAAHVKBJCCPJ-MRVPVSSYSA-N 0 0 187.214 0.092 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839733700 582796373 /nfs/dbraw/zinc/79/63/73/582796373.db2.gz MTNKDCZMPVYFMN-HTQZYQBOSA-N 0 0 198.222 0.686 20 30 ACEDRN C(=NNC1CCOCC1)[C@@H]1CCOC1 757591358 582796387 /nfs/dbraw/zinc/79/63/87/582796387.db2.gz QROQGMQHNQFFTO-VIFPVBQESA-N 0 0 198.266 0.777 20 30 ACEDRN O=C(C=C1CCCC1)NCC#CCO 839755796 582796444 /nfs/dbraw/zinc/79/64/44/582796444.db2.gz NWNBKQRHTLHDBZ-UHFFFAOYSA-N 0 0 193.246 0.599 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839720185 582796538 /nfs/dbraw/zinc/79/65/38/582796538.db2.gz IQRLKSHGBWDLMV-HTQZYQBOSA-N 0 0 196.206 0.181 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839741661 582796554 /nfs/dbraw/zinc/79/65/54/582796554.db2.gz VEYLMLZYYHFYBU-XLPZGREQSA-N 0 0 196.206 0.132 20 30 ACEDRN C=CCCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839748728 582796628 /nfs/dbraw/zinc/79/66/28/582796628.db2.gz MFZXKDNYLFHIEW-HTQZYQBOSA-N 0 0 198.222 0.734 20 30 ACEDRN C=C(C)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839782720 582796742 /nfs/dbraw/zinc/79/67/42/582796742.db2.gz LKUCEHSTSIRDPZ-HTQZYQBOSA-N 0 0 198.222 0.734 20 30 ACEDRN C=CCCCC(=O)N[C@H]1C[C@@H](O)C1 839789601 582796797 /nfs/dbraw/zinc/79/67/97/582796797.db2.gz AYDWRPAYHYWQQU-DTORHVGOSA-N 0 0 183.251 0.982 20 30 ACEDRN C[C@H](CC(=O)NCC#CCO)C1CC1 839756241 582796805 /nfs/dbraw/zinc/79/68/05/582796805.db2.gz UKXGRBXBONGVJQ-SECBINFHSA-N 0 0 195.262 0.535 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839683533 582796868 /nfs/dbraw/zinc/79/68/68/582796868.db2.gz CWDGXUXTSWNIGP-XLPZGREQSA-N 0 0 198.222 0.732 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839780840 582796925 /nfs/dbraw/zinc/79/69/25/582796925.db2.gz XHQVFJPHKQPNDZ-HTQZYQBOSA-N 0 0 196.206 0.133 20 30 ACEDRN C(=NNC1CCOCC1)[C@H]1CCOC1 757591357 582796965 /nfs/dbraw/zinc/79/69/65/582796965.db2.gz QROQGMQHNQFFTO-SECBINFHSA-N 0 0 198.266 0.777 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839697995 582796999 /nfs/dbraw/zinc/79/69/99/582796999.db2.gz MCILOWXESKUANL-HTQZYQBOSA-N 0 0 196.206 0.133 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839736204 582797012 /nfs/dbraw/zinc/79/70/12/582797012.db2.gz IHKFPVDKNAUOSH-XLPZGREQSA-N 0 0 196.206 0.180 20 30 ACEDRN CC(C)[C@H](F)C(=O)NCC#CCO 839757652 582797019 /nfs/dbraw/zinc/79/70/19/582797019.db2.gz CTOAAHVKBJCCPJ-QMMMGPOBSA-N 0 0 187.214 0.092 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 839690019 582797055 /nfs/dbraw/zinc/79/70/55/582797055.db2.gz DFGYAURCPZBETB-HTQZYQBOSA-N 0 0 196.206 0.181 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)C(=O)NC 757856137 582797611 /nfs/dbraw/zinc/79/76/11/582797611.db2.gz QRVQADJATAABTN-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C#CCOC(=O)c1cccc(=O)n1C 757742976 582797648 /nfs/dbraw/zinc/79/76/48/582797648.db2.gz PFBGLOSERHPPBB-UHFFFAOYSA-N 0 0 191.186 0.175 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)C(=O)NC 757856419 582797780 /nfs/dbraw/zinc/79/77/80/582797780.db2.gz QRVQADJATAABTN-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)C(=O)OC 757854826 582797790 /nfs/dbraw/zinc/79/77/90/582797790.db2.gz GJSCTDAXMVNUCW-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCNC(=O)c1cnccc1C#N 805155974 582797947 /nfs/dbraw/zinc/79/79/47/582797947.db2.gz BWUKIZHKKMORTD-UHFFFAOYSA-N 0 0 185.186 0.316 20 30 ACEDRN C#CCCCC(=O)NCC(=O)NCC 757856232 582797961 /nfs/dbraw/zinc/79/79/61/582797961.db2.gz CRBWLQHCONFJBJ-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN COc1ccc(C(=O)OCC#N)cn1 757916468 582797997 /nfs/dbraw/zinc/79/79/97/582797997.db2.gz VRPBMJREZKQLHO-UHFFFAOYSA-N 0 0 192.174 0.771 20 30 ACEDRN CCC1(C(=O)NC2(C#N)CC2)COC1 757967401 582798375 /nfs/dbraw/zinc/79/83/75/582798375.db2.gz UECNCADYMTXHPW-UHFFFAOYSA-N 0 0 194.234 0.585 20 30 ACEDRN C#CCOCCNC(=O)CC1(C)CC1 758035563 582798448 /nfs/dbraw/zinc/79/84/48/582798448.db2.gz SDNFVESQHCLWHN-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCC(=O)N(CC#N)CC#N 758387518 582798760 /nfs/dbraw/zinc/79/87/60/582798760.db2.gz MWWLFESLXUJDMQ-UHFFFAOYSA-N 0 0 189.218 0.666 20 30 ACEDRN CON(C)Cn1cccc(C#N)c1=O 758185686 582798950 /nfs/dbraw/zinc/79/89/50/582798950.db2.gz LHLMFMKYQKJOEJ-UHFFFAOYSA-N 0 0 193.206 0.171 20 30 ACEDRN C=CCC(CC=C)C(=O)OCC(N)=O 758512665 582799603 /nfs/dbraw/zinc/79/96/03/582799603.db2.gz BRMMMTOPROTIDY-UHFFFAOYSA-N 0 0 197.234 0.783 20 30 ACEDRN C#CCCCCNC(=O)NCCOC 758459542 582799615 /nfs/dbraw/zinc/79/96/15/582799615.db2.gz ANDAVKFDIIOXLT-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN C#CCCCCNC(=O)NCCCO 758885312 582799689 /nfs/dbraw/zinc/79/96/89/582799689.db2.gz CCHGJNCWWYWPRD-UHFFFAOYSA-N 0 0 198.266 0.472 20 30 ACEDRN C#CCCCCNC(=O)N[C@@H](C)CO 758885935 582799740 /nfs/dbraw/zinc/79/97/40/582799740.db2.gz LWJLIAZZUCZJRU-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC(=O)C[C@@H]1C 763263389 582818847 /nfs/dbraw/zinc/81/88/47/582818847.db2.gz XVYZMDSLZMXEJH-WPRPVWTQSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCNC(=O)c1coc(CCC)n1 758805362 582799825 /nfs/dbraw/zinc/79/98/25/582799825.db2.gz HBJBYSLKAAHKCB-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C#CCN1CC(=O)N[C@H]2CCCC[C@H]21 758768269 582799855 /nfs/dbraw/zinc/79/98/55/582799855.db2.gz CRSLISHGWPMPMX-VHSXEESVSA-N 0 0 192.262 0.363 20 30 ACEDRN C#CCCCCNC(=O)N[C@H](C)CO 758885934 582799891 /nfs/dbraw/zinc/79/98/91/582799891.db2.gz LWJLIAZZUCZJRU-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCN1CC(=O)N[C@H]2CCCC[C@@H]21 758768267 582799925 /nfs/dbraw/zinc/79/99/25/582799925.db2.gz CRSLISHGWPMPMX-UWVGGRQHSA-N 0 0 192.262 0.363 20 30 ACEDRN C[C@H]1CC(NC(=O)c2ccn[nH]2)=NO1 763261267 582818872 /nfs/dbraw/zinc/81/88/72/582818872.db2.gz WCLWGLVEZIDPRG-YFKPBYRVSA-N 0 0 194.194 0.262 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC(=O)[C@H](C)C1 763262999 582818879 /nfs/dbraw/zinc/81/88/79/582818879.db2.gz RAKYBDYERYNPSN-BDAKNGLRSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCN1CC(=O)N[C@@H]2CCCC[C@@H]21 758768271 582800036 /nfs/dbraw/zinc/80/00/36/582800036.db2.gz CRSLISHGWPMPMX-ZJUUUORDSA-N 0 0 192.262 0.363 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)CC(N)=O 758661825 582800181 /nfs/dbraw/zinc/80/01/81/582800181.db2.gz QSEPYVNNNAFWEJ-MRVPVSSYSA-N 0 0 196.250 0.170 20 30 ACEDRN C#CCN1CC(=O)N[C@@H]2CCCC[C@H]21 758768264 582800206 /nfs/dbraw/zinc/80/02/06/582800206.db2.gz CRSLISHGWPMPMX-NXEZZACHSA-N 0 0 192.262 0.363 20 30 ACEDRN C#CCCOC(=O)[C@@H](C)CC(=O)OC 758514538 582800243 /nfs/dbraw/zinc/80/02/43/582800243.db2.gz RJHMPTIKUZHGDG-QMMMGPOBSA-N 0 0 198.218 0.752 20 30 ACEDRN C#CCNC(=O)N(C)CC(C)(C)OC 758459666 582800262 /nfs/dbraw/zinc/80/02/62/582800262.db2.gz DSBFNAOGPUCWHH-UHFFFAOYSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCCOC(=O)[C@H](C)CC(=O)OC 758514535 582800269 /nfs/dbraw/zinc/80/02/69/582800269.db2.gz RJHMPTIKUZHGDG-MRVPVSSYSA-N 0 0 198.218 0.752 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)CC(N)=O 758661829 582800289 /nfs/dbraw/zinc/80/02/89/582800289.db2.gz QSEPYVNNNAFWEJ-QMMMGPOBSA-N 0 0 196.250 0.170 20 30 ACEDRN C#CCNC(=O)N(C)CC1(O)CCC1 758829256 582800566 /nfs/dbraw/zinc/80/05/66/582800566.db2.gz HFUWHCSWYZCOPH-UHFFFAOYSA-N 0 0 196.250 0.176 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1(CC)COC1 758955230 582800892 /nfs/dbraw/zinc/80/08/92/582800892.db2.gz VIEJJWXAYKBDAW-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CCNC(=O)NCCC[C@@H](C)CO 759039899 582800899 /nfs/dbraw/zinc/80/08/99/582800899.db2.gz HBSBPAQDLWZURX-SECBINFHSA-N 0 0 198.266 0.327 20 30 ACEDRN N#CCOc1cccc(F)c1C(N)=O 758933028 582801025 /nfs/dbraw/zinc/80/10/25/582801025.db2.gz YSNNRJDNSPCGAR-UHFFFAOYSA-N 0 0 194.165 0.827 20 30 ACEDRN COC1CN(C[C@@H](C#N)CCC#N)C1 759051133 582801256 /nfs/dbraw/zinc/80/12/56/582801256.db2.gz UALAAIYSHCJDIV-SECBINFHSA-N 0 0 193.250 0.761 20 30 ACEDRN C#CCNC(=O)NCCC[C@H](C)CO 759039900 582801331 /nfs/dbraw/zinc/80/13/31/582801331.db2.gz HBSBPAQDLWZURX-VIFPVBQESA-N 0 0 198.266 0.327 20 30 ACEDRN C#CCCCC(=O)Nc1nncn1C 759157803 582801335 /nfs/dbraw/zinc/80/13/35/582801335.db2.gz PNCAJROYJBUTAN-UHFFFAOYSA-N 0 0 192.222 0.557 20 30 ACEDRN COC1CN(C[C@H](C#N)CCC#N)C1 759051134 582801375 /nfs/dbraw/zinc/80/13/75/582801375.db2.gz UALAAIYSHCJDIV-VIFPVBQESA-N 0 0 193.250 0.761 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1(CC)COC1 758955248 582801441 /nfs/dbraw/zinc/80/14/41/582801441.db2.gz VIEJJWXAYKBDAW-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CC(=O)Nc1cc(OC)ccc1O 759720299 582805011 /nfs/dbraw/zinc/80/50/11/582805011.db2.gz ZKDBNBGACQRLJO-UHFFFAOYSA-N 0 0 191.186 0.973 20 30 ACEDRN C#CCCCC(=O)N(CC)CC(N)=O 759337560 582801725 /nfs/dbraw/zinc/80/17/25/582801725.db2.gz LELZSOLCIXKWJC-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN C#CCCCC(=O)Nc1n[nH]c(C)n1 760260771 582806442 /nfs/dbraw/zinc/80/64/42/582806442.db2.gz FHSOIJONNZRSCU-UHFFFAOYSA-N 0 0 192.222 0.855 20 30 ACEDRN C#CCCCC(=O)O[C@H]1CCOC1=O 759174405 582801907 /nfs/dbraw/zinc/80/19/07/582801907.db2.gz VZGGFYGKAUVPNM-QMMMGPOBSA-N 0 0 196.202 0.649 20 30 ACEDRN C#CCCCC(=O)O[C@@H](CC)C(N)=O 759174023 582801926 /nfs/dbraw/zinc/80/19/26/582801926.db2.gz PBZRHNFEDRUXKS-QMMMGPOBSA-N 0 0 197.234 0.597 20 30 ACEDRN C#CCCCC(=O)OCC(=O)NCC 759190964 582801989 /nfs/dbraw/zinc/80/19/89/582801989.db2.gz DJZUXKRTJLXYDL-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCCCC(=O)O[C@H](CC)C(N)=O 759174021 582802048 /nfs/dbraw/zinc/80/20/48/582802048.db2.gz PBZRHNFEDRUXKS-MRVPVSSYSA-N 0 0 197.234 0.597 20 30 ACEDRN C#CCCCC(=O)OCC#CCOC 759192263 582802232 /nfs/dbraw/zinc/80/22/32/582802232.db2.gz TWBFLMFDKFCJHR-UHFFFAOYSA-N 0 0 194.230 0.983 20 30 ACEDRN C#CCCCC(=O)OCC(=O)OCC 759183894 582802305 /nfs/dbraw/zinc/80/23/05/582802305.db2.gz ZNLXAZWXIJFYNK-UHFFFAOYSA-N 0 0 198.218 0.896 20 30 ACEDRN C#CCCCC(=O)O[C@H](C)C(=O)OC 759174042 582802406 /nfs/dbraw/zinc/80/24/06/582802406.db2.gz PGKNWNMQPJVTCP-MRVPVSSYSA-N 0 0 198.218 0.895 20 30 ACEDRN C#CCCCC(=O)O[C@@H](C)C(=O)OC 759174044 582802415 /nfs/dbraw/zinc/80/24/15/582802415.db2.gz PGKNWNMQPJVTCP-QMMMGPOBSA-N 0 0 198.218 0.895 20 30 ACEDRN C#CCCCC(=O)O[C@@H]1CCOC1=O 759174404 582802444 /nfs/dbraw/zinc/80/24/44/582802444.db2.gz VZGGFYGKAUVPNM-MRVPVSSYSA-N 0 0 196.202 0.649 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)CC1(C)CC1 759434333 582803215 /nfs/dbraw/zinc/80/32/15/582803215.db2.gz FMYZYTIUESOJAA-SSDOTTSWSA-N 0 0 194.234 0.631 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)CC1(C)CC1 759434391 582803257 /nfs/dbraw/zinc/80/32/57/582803257.db2.gz FMYZYTIUESOJAA-ZETCQYMHSA-N 0 0 194.234 0.631 20 30 ACEDRN C#CCCCC(=O)[C@@H](C#N)C(=O)NC 759437622 582803433 /nfs/dbraw/zinc/80/34/33/582803433.db2.gz OTMQZSKHRBQHHX-MRVPVSSYSA-N 0 0 192.218 0.245 20 30 ACEDRN C#CCCCC(=O)[C@H](C#N)C(=O)NC 759437624 582803442 /nfs/dbraw/zinc/80/34/42/582803442.db2.gz OTMQZSKHRBQHHX-QMMMGPOBSA-N 0 0 192.218 0.245 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@](C)(CO)C1CC1 759537975 582803834 /nfs/dbraw/zinc/80/38/34/582803834.db2.gz SRXABYRSBPXSSE-GMSGAONNSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@](C)(CO)C1CC1 759537983 582803874 /nfs/dbraw/zinc/80/38/74/582803874.db2.gz SRXABYRSBPXSSE-XCBNKYQSSA-N 0 0 196.250 0.423 20 30 ACEDRN C=CCCC(=O)OCc1cn(C)nn1 759588601 582803934 /nfs/dbraw/zinc/80/39/34/582803934.db2.gz WFXPPVFTXMQATI-UHFFFAOYSA-N 0 0 195.222 0.825 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@](C)(CO)C1CC1 759537988 582803941 /nfs/dbraw/zinc/80/39/41/582803941.db2.gz SRXABYRSBPXSSE-XVKPBYJWSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@](C)(CO)C1CC1 759537978 582804086 /nfs/dbraw/zinc/80/40/86/582804086.db2.gz SRXABYRSBPXSSE-OIBJUYFYSA-N 0 0 196.250 0.423 20 30 ACEDRN C#CCCCCC(=O)N[C@H]1C[C@@H](O)C1 839791704 582804589 /nfs/dbraw/zinc/80/45/89/582804589.db2.gz GVNYGWSGCHNGDF-AOOOYVTPSA-N 0 0 195.262 0.820 20 30 ACEDRN C=CCOC(=O)c1coc(C(N)=O)c1 759772592 582804727 /nfs/dbraw/zinc/80/47/27/582804727.db2.gz RMPDHDYQXQLKMB-UHFFFAOYSA-N 0 0 195.174 0.721 20 30 ACEDRN C#CCOC(=O)c1coc(C(N)=O)c1 759768143 582804920 /nfs/dbraw/zinc/80/49/20/582804920.db2.gz NBLGCCOHDYCVSN-UHFFFAOYSA-N 0 0 193.158 0.169 20 30 ACEDRN N#CCOC(=O)c1coc(C(N)=O)c1 759770471 582805119 /nfs/dbraw/zinc/80/51/19/582805119.db2.gz AEZBUPXWFNDXIR-UHFFFAOYSA-N 0 0 194.146 0.059 20 30 ACEDRN C#C[C@H](C)OC(=O)CCc1nnc[nH]1 759844428 582805185 /nfs/dbraw/zinc/80/51/85/582805185.db2.gz PQDXEOBIDDOZEH-ZETCQYMHSA-N 0 0 193.206 0.302 20 30 ACEDRN C=CCCOC(=O)CCc1nnc[nH]1 759825006 582805253 /nfs/dbraw/zinc/80/52/53/582805253.db2.gz SZHIIVGRKHSQGA-UHFFFAOYSA-N 0 0 195.222 0.857 20 30 ACEDRN C#C[C@@H](C)OC(=O)CCc1nnc[nH]1 759844425 582805260 /nfs/dbraw/zinc/80/52/60/582805260.db2.gz PQDXEOBIDDOZEH-SSDOTTSWSA-N 0 0 193.206 0.302 20 30 ACEDRN C#CCNC(=O)N1CCC(C)(O)CC1 759640971 582805480 /nfs/dbraw/zinc/80/54/80/582805480.db2.gz BBUHWWSOWXGSGI-UHFFFAOYSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCCCC(=O)NCCNC(C)=O 760071133 582805596 /nfs/dbraw/zinc/80/55/96/582805596.db2.gz YCXXTSLLWIWPHT-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C#CCCCC(=O)NCC(=O)OCC 760142735 582805684 /nfs/dbraw/zinc/80/56/84/582805684.db2.gz KCNVSTXQKMVMCX-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C=C(CO)C(=O)N1CCO[C@@H](C)[C@H]1C 774064675 582857675 /nfs/dbraw/zinc/85/76/75/582857675.db2.gz MSRMDRBKBOUILB-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN N#CCCCOC(=O)CC1(CO)CC1 759965258 582805829 /nfs/dbraw/zinc/80/58/29/582805829.db2.gz NQJCLRIQOQEVGZ-UHFFFAOYSA-N 0 0 197.234 0.996 20 30 ACEDRN C#CCCCC(=O)N1CCC[C@H](O)C1 760115220 582805837 /nfs/dbraw/zinc/80/58/37/582805837.db2.gz VSCJEBWYEPPZQL-JTQLQIEISA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCCC(=O)NCCC(=O)OC 760102945 582805876 /nfs/dbraw/zinc/80/58/76/582805876.db2.gz FCCZCVPNHRCKHW-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCCCC(=O)N1CCC(=O)CC1 760105003 582806127 /nfs/dbraw/zinc/80/61/27/582806127.db2.gz SOVDQPFPVKYXFR-UHFFFAOYSA-N 0 0 193.246 0.981 20 30 ACEDRN C#CC(=O)N1CCOCC2(CCC2)C1 760126267 582806188 /nfs/dbraw/zinc/80/61/88/582806188.db2.gz LTJRFQOOCJLNIN-UHFFFAOYSA-N 0 0 193.246 0.649 20 30 ACEDRN C#CCNC(=O)c1ncc(F)cc1F 760067898 582806225 /nfs/dbraw/zinc/80/62/25/582806225.db2.gz GHFRIDKEHZDHAR-UHFFFAOYSA-N 0 0 196.156 0.723 20 30 ACEDRN C#CCNC(=O)Nc1ccncc1F 759996544 582806292 /nfs/dbraw/zinc/80/62/92/582806292.db2.gz DNPRZNHERUJHDS-UHFFFAOYSA-N 0 0 193.181 0.397 20 30 ACEDRN C#CCCCC(=O)NCc1cc[nH]n1 760126296 582806300 /nfs/dbraw/zinc/80/63/00/582806300.db2.gz BKWGBJJHFNOECW-UHFFFAOYSA-N 0 0 191.234 0.829 20 30 ACEDRN C#CCCCC(=O)N1CCC[C@@H](O)C1 760115221 582806334 /nfs/dbraw/zinc/80/63/34/582806334.db2.gz VSCJEBWYEPPZQL-SNVBAGLBSA-N 0 0 195.262 0.773 20 30 ACEDRN Fc1cnc(N=NC2CCOC2)nc1 760253887 582806481 /nfs/dbraw/zinc/80/64/81/582806481.db2.gz IWWGRCGOABXHFD-UHFFFAOYSA-N 0 0 196.185 0.804 20 30 ACEDRN CC(CCO)N=Nc1ncc(F)cn1 760246939 582806600 /nfs/dbraw/zinc/80/66/00/582806600.db2.gz SMVGUSDWCMDPBD-UHFFFAOYSA-N 0 0 198.201 0.786 20 30 ACEDRN Cc1cc(C)c(C=NN[C@@H](C)CO)[nH]1 760260330 582806654 /nfs/dbraw/zinc/80/66/54/582806654.db2.gz MCXCZHFEYNBMQV-VIFPVBQESA-N 0 0 195.266 0.936 20 30 ACEDRN Cc1cc(C)c(C=NNCCCO)[nH]1 760253590 582806675 /nfs/dbraw/zinc/80/66/75/582806675.db2.gz UXSDPMMPJMGCKO-UHFFFAOYSA-N 0 0 195.266 0.937 20 30 ACEDRN Cc1cc(C)c(C=NN[C@H](C)CO)[nH]1 760260318 582806687 /nfs/dbraw/zinc/80/66/87/582806687.db2.gz MCXCZHFEYNBMQV-SECBINFHSA-N 0 0 195.266 0.936 20 30 ACEDRN C#CCCCC(=O)N1CC[C@@](C)(O)C1 760413910 582806909 /nfs/dbraw/zinc/80/69/09/582806909.db2.gz XAFNHTPATHWDCW-LLVKDONJSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCCC(=O)NC[C@H](C)CCO 760442622 582806945 /nfs/dbraw/zinc/80/69/45/582806945.db2.gz HYOVOVSWZGYRMP-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN C#CCCCC(=O)NCC1(O)CCC1 760352156 582806977 /nfs/dbraw/zinc/80/69/77/582806977.db2.gz LNFCHPBAWNBQHE-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#CCCCC(=O)NC[C@@H](C)CCO 760442621 582806992 /nfs/dbraw/zinc/80/69/92/582806992.db2.gz HYOVOVSWZGYRMP-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN C#CCCN1C(=O)N[C@H](C(C)C)C1=O 760351425 582807069 /nfs/dbraw/zinc/80/70/69/582807069.db2.gz YNKILDQORIZXAL-MRVPVSSYSA-N 0 0 194.234 0.586 20 30 ACEDRN C#CCCON=C(N)c1cnccn1 760369866 582807086 /nfs/dbraw/zinc/80/70/86/582807086.db2.gz SEGLPIMPZJYOBW-UHFFFAOYSA-N 0 0 190.206 0.346 20 30 ACEDRN C#CCCCC(=O)NCC(=O)C1CC1 760488453 582807112 /nfs/dbraw/zinc/80/71/12/582807112.db2.gz ZILCIQMDPSRNHD-UHFFFAOYSA-N 0 0 193.246 0.885 20 30 ACEDRN C#CCCn1nnc(-c2ccco2)n1 760359715 582807140 /nfs/dbraw/zinc/80/71/40/582807140.db2.gz KOEVDZHHNYMZCK-UHFFFAOYSA-N 0 0 188.190 0.956 20 30 ACEDRN C#CCCCC(=O)N[C@H](CO)C(C)C 760487118 582807164 /nfs/dbraw/zinc/80/71/64/582807164.db2.gz UFPGSSSTYAOEAI-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCC(=O)N[C@@H](CO)C1CC1 760486730 582807168 /nfs/dbraw/zinc/80/71/68/582807168.db2.gz STSJCYHPZCIZKM-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCCCC(=O)NCC1(CO)CC1 760441385 582807171 /nfs/dbraw/zinc/80/71/71/582807171.db2.gz SHEFSLAMNPKZIH-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN C#CCCCC(=O)N1CCC[C@H]1CO 760471712 582807175 /nfs/dbraw/zinc/80/71/75/582807175.db2.gz NHNLIAUYHJWOLL-JTQLQIEISA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)C(=O)OC 760439674 582807189 /nfs/dbraw/zinc/80/71/89/582807189.db2.gz GJSCTDAXMVNUCW-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCCCC(=O)N(CCO)C1CC1 760441814 582807191 /nfs/dbraw/zinc/80/71/91/582807191.db2.gz GFGCNPQUZYWDJY-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCN1C(=O)N[C@@H](C(C)C)C1=O 760351426 582807194 /nfs/dbraw/zinc/80/71/94/582807194.db2.gz YNKILDQORIZXAL-QMMMGPOBSA-N 0 0 194.234 0.586 20 30 ACEDRN C#CCCCC(=O)NC[C@@H](O)C1CC1 760434462 582807206 /nfs/dbraw/zinc/80/72/06/582807206.db2.gz UUFLRQNZXFRQLW-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCCCC(=O)N1CCC[C@@H]1CO 760471713 582807223 /nfs/dbraw/zinc/80/72/23/582807223.db2.gz NHNLIAUYHJWOLL-SNVBAGLBSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCCC(=O)NC[C@H](O)C(C)C 760446220 582807228 /nfs/dbraw/zinc/80/72/28/582807228.db2.gz YCYKFDKACQSNQU-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCC(=O)N1CC[C@](C)(O)C1 760413912 582807243 /nfs/dbraw/zinc/80/72/43/582807243.db2.gz XAFNHTPATHWDCW-NSHDSACASA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCCC(=O)NC1(CO)CCC1 760486978 582807246 /nfs/dbraw/zinc/80/72/46/582807246.db2.gz QQAGGXWYVKIFFY-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#CCOCCN(C)CC#N 761110068 582811740 /nfs/dbraw/zinc/81/17/40/582811740.db2.gz SMVCBHBVFRVGFA-UHFFFAOYSA-N 0 0 152.197 0.092 20 30 ACEDRN C#CCCCC(=O)NC[C@H](O)C1CC1 760434459 582807262 /nfs/dbraw/zinc/80/72/62/582807262.db2.gz UUFLRQNZXFRQLW-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCCCC(=O)NCc1c[nH]cn1 760351922 582807272 /nfs/dbraw/zinc/80/72/72/582807272.db2.gz IUMUWGHZLSFJIH-UHFFFAOYSA-N 0 0 191.234 0.829 20 30 ACEDRN C#CCCCC(=O)NC[C@@H](O)C(C)C 760446221 582807326 /nfs/dbraw/zinc/80/73/26/582807326.db2.gz YCYKFDKACQSNQU-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCC(=O)NCC(C)(C)CO 760461975 582807361 /nfs/dbraw/zinc/80/73/61/582807361.db2.gz KXOREQSGHAFJGW-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN C#CCCON=C(N)C1CCOCC1 760352430 582807366 /nfs/dbraw/zinc/80/73/66/582807366.db2.gz KAOXTBBDBJQGPO-UHFFFAOYSA-N 0 0 196.250 0.935 20 30 ACEDRN C#CCCCC(=O)N[C@H](CO)C1CC1 760486731 582807370 /nfs/dbraw/zinc/80/73/70/582807370.db2.gz STSJCYHPZCIZKM-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCCCC(=O)NN1CCOCC1 760794407 582807612 /nfs/dbraw/zinc/80/76/12/582807612.db2.gz XCICJMPKWIDNIP-UHFFFAOYSA-N 0 0 196.250 0.153 20 30 ACEDRN CCCOc1cccnc1C(=O)NO 760788673 582807629 /nfs/dbraw/zinc/80/76/29/582807629.db2.gz UZSAAGQHSVHWEB-UHFFFAOYSA-N 0 0 196.206 0.989 20 30 ACEDRN C#CCCN1CCN2C(=O)OC[C@@H]2C1 760847465 582807999 /nfs/dbraw/zinc/80/79/99/582807999.db2.gz MLMHWXHLCCTPJF-VIFPVBQESA-N 0 0 194.234 0.146 20 30 ACEDRN C#CCN1CCN(CCC#N)CC1 760943604 582808018 /nfs/dbraw/zinc/80/80/18/582808018.db2.gz MGHJFJKMHAXSIJ-UHFFFAOYSA-N 0 0 177.251 0.151 20 30 ACEDRN C#CCCN1CCN2C(=O)OC[C@H]2C1 760847463 582808440 /nfs/dbraw/zinc/80/84/40/582808440.db2.gz MLMHWXHLCCTPJF-SECBINFHSA-N 0 0 194.234 0.146 20 30 ACEDRN C=CCCOC(=O)[C@@H]1CCNC(=O)C1 761076614 582808873 /nfs/dbraw/zinc/80/88/73/582808873.db2.gz ZXFWKXNIEFAYNS-MRVPVSSYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCCOC(=O)[C@H]1CCNC(=O)C1 761076507 582809120 /nfs/dbraw/zinc/80/91/20/582809120.db2.gz YEPXIXAKCISJAC-QMMMGPOBSA-N 0 0 195.218 0.079 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1CCNC(=O)C1 761056005 582809228 /nfs/dbraw/zinc/80/92/28/582809228.db2.gz GZTPMLWLECAVNG-MRVPVSSYSA-N 0 0 197.234 0.632 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C1=CCCC1 761051494 582809478 /nfs/dbraw/zinc/80/94/78/582809478.db2.gz KDIAYEISHUCPEW-QMMMGPOBSA-N 0 0 192.218 0.552 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C1=CCCC1 761051490 582809521 /nfs/dbraw/zinc/80/95/21/582809521.db2.gz KDIAYEISHUCPEW-MRVPVSSYSA-N 0 0 192.218 0.552 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CCNC(=O)C1 761076502 582809743 /nfs/dbraw/zinc/80/97/43/582809743.db2.gz YEPXIXAKCISJAC-MRVPVSSYSA-N 0 0 195.218 0.079 20 30 ACEDRN C=C(C)COC(=O)[C@H]1CCNC(=O)C1 761056007 582809838 /nfs/dbraw/zinc/80/98/38/582809838.db2.gz GZTPMLWLECAVNG-QMMMGPOBSA-N 0 0 197.234 0.632 20 30 ACEDRN C=CCCOC(=O)[C@H]1CCNC(=O)C1 761076615 582809865 /nfs/dbraw/zinc/80/98/65/582809865.db2.gz ZXFWKXNIEFAYNS-QMMMGPOBSA-N 0 0 197.234 0.632 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@H]1CCNC(=O)C1 761209924 582810887 /nfs/dbraw/zinc/81/08/87/582810887.db2.gz DGTJJAZBCZDWDN-SFYZADRCSA-N 0 0 195.218 0.078 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1CCNC(=O)C1 761209923 582810906 /nfs/dbraw/zinc/81/09/06/582810906.db2.gz DGTJJAZBCZDWDN-JGVFFNPUSA-N 0 0 195.218 0.078 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cncnc1 761115156 582810930 /nfs/dbraw/zinc/81/09/30/582810930.db2.gz KTMLGLCAGHKRKT-MRVPVSSYSA-N 0 0 191.190 0.936 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@@H]1CCNC(=O)C1 761209920 582811121 /nfs/dbraw/zinc/81/11/21/582811121.db2.gz DGTJJAZBCZDWDN-HTQZYQBOSA-N 0 0 195.218 0.078 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCNC(=O)C1 761217091 582811146 /nfs/dbraw/zinc/81/11/46/582811146.db2.gz WHFUQHDLTCTRPD-QMMMGPOBSA-N 0 0 195.218 0.079 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H]1CCNC(=O)C1 761209927 582811189 /nfs/dbraw/zinc/81/11/89/582811189.db2.gz DGTJJAZBCZDWDN-YUMQZZPRSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CCOCCN(C)Cc1ccon1 761107732 582811291 /nfs/dbraw/zinc/81/12/91/582811291.db2.gz GQYXKLLNMYITJO-UHFFFAOYSA-N 0 0 194.234 0.756 20 30 ACEDRN C#CCOCCN(C)Cc1ncc[nH]1 761107037 582811594 /nfs/dbraw/zinc/81/15/94/582811594.db2.gz CHSWWWSUPBMYSH-UHFFFAOYSA-N 0 0 193.250 0.491 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cncnc1 761115157 582811636 /nfs/dbraw/zinc/81/16/36/582811636.db2.gz KTMLGLCAGHKRKT-QMMMGPOBSA-N 0 0 191.190 0.936 20 30 ACEDRN CC(C)(C#N)OC(=O)c1cncnc1 761114614 582811638 /nfs/dbraw/zinc/81/16/38/582811638.db2.gz UHVUPBHVLPEAQM-UHFFFAOYSA-N 0 0 191.190 0.936 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CCNC(=O)C1 761217090 582811746 /nfs/dbraw/zinc/81/17/46/582811746.db2.gz WHFUQHDLTCTRPD-MRVPVSSYSA-N 0 0 195.218 0.079 20 30 ACEDRN C#CCNC(=O)COC(=O)C1(C)CC1 761444407 582812422 /nfs/dbraw/zinc/81/24/22/582812422.db2.gz BEBHYROSCPHBRL-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN C=CCNC(=O)COC(=O)C1(C)CC1 761447335 582812476 /nfs/dbraw/zinc/81/24/76/582812476.db2.gz QDINVOBQMUMUSC-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCNC(=O)NCCC1CC(O)C1 761419934 582812558 /nfs/dbraw/zinc/81/25/58/582812558.db2.gz VHBXZEURKKDAOA-UHFFFAOYSA-N 0 0 196.250 0.080 20 30 ACEDRN Cn1cc(N=NCc2ncc[nH]2)cn1 761866121 582813066 /nfs/dbraw/zinc/81/30/66/582813066.db2.gz GYHOWKHWHLEKEC-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN C[C@@H]1CC(=NN2CCOCC2)CN1C 761793448 582813093 /nfs/dbraw/zinc/81/30/93/582813093.db2.gz KJDMEGDAMRDDJR-SECBINFHSA-N 0 0 197.282 0.399 20 30 ACEDRN C=CCCC(=O)OCc1ncnn1C 761728658 582813209 /nfs/dbraw/zinc/81/32/09/582813209.db2.gz SMCSLGVKEDYODT-UHFFFAOYSA-N 0 0 195.222 0.825 20 30 ACEDRN C#CCNC(=O)c1cnc2ccccn12 761710953 582813365 /nfs/dbraw/zinc/81/33/65/582813365.db2.gz CLRHSZVNQWHMSK-UHFFFAOYSA-N 0 0 199.213 0.697 20 30 ACEDRN C[C@H]1OCCC1N=Nc1cnn(C)c1 761865756 582813521 /nfs/dbraw/zinc/81/35/21/582813521.db2.gz MDRVTINTKJKOGR-SSDOTTSWSA-N 0 0 194.238 0.997 20 30 ACEDRN Cc1ccc(C=NN[C@@H](C)CO)nc1 761818108 582813453 /nfs/dbraw/zinc/81/34/53/582813453.db2.gz QWAYPHGDUSQBIA-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN C[C@H]1CC(=NN2CCOCC2)CN1C 761793458 582813461 /nfs/dbraw/zinc/81/34/61/582813461.db2.gz KJDMEGDAMRDDJR-VIFPVBQESA-N 0 0 197.282 0.399 20 30 ACEDRN Cn1cc(NN=Cc2cc[nH]n2)cn1 761881457 582813499 /nfs/dbraw/zinc/81/34/99/582813499.db2.gz NXOPMGAPYHQNDB-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN CC#CCOC(=O)[C@H](C)NC(=O)OC 761523552 582813501 /nfs/dbraw/zinc/81/35/01/582813501.db2.gz MIYBEKQTHKDSIY-ZETCQYMHSA-N 0 0 199.206 0.297 20 30 ACEDRN Cc1ccc(C=NN[C@H](C)CO)nc1 761818105 582813618 /nfs/dbraw/zinc/81/36/18/582813618.db2.gz QWAYPHGDUSQBIA-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN CN1CCC(=NNC2CCCC2)C1=O 761806858 582813635 /nfs/dbraw/zinc/81/36/35/582813635.db2.gz BFWOARWZGHWYCD-UHFFFAOYSA-N 0 0 195.266 0.737 20 30 ACEDRN COC[C@@](C)(C#N)NC(=O)C=C(C)C 761752180 582813647 /nfs/dbraw/zinc/81/36/47/582813647.db2.gz UMFPJGRLMDNHEO-SNVBAGLBSA-N 0 0 196.250 0.997 20 30 ACEDRN OC1CCC(=NN2CCOCC2)CC1 761742896 582813795 /nfs/dbraw/zinc/81/37/95/582813795.db2.gz JBDVQRQHCGUYJZ-UHFFFAOYSA-N 0 0 198.266 0.610 20 30 ACEDRN CCC(CC)NN=C1CCN(C)C1=O 761815262 582813813 /nfs/dbraw/zinc/81/38/13/582813813.db2.gz HFFJKVVQQJGEIP-UHFFFAOYSA-N 0 0 197.282 0.983 20 30 ACEDRN C#CCNC(=O)NCCOCC(=C)C 761828643 582813849 /nfs/dbraw/zinc/81/38/49/582813849.db2.gz DUFPUNAVQZHWLE-UHFFFAOYSA-N 0 0 196.250 0.512 20 30 ACEDRN C[C@@H]1OCCC1N=Nc1cnn(C)c1 761865757 582813867 /nfs/dbraw/zinc/81/38/67/582813867.db2.gz MDRVTINTKJKOGR-ZETCQYMHSA-N 0 0 194.238 0.997 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)C=C(C)C 761752179 582813878 /nfs/dbraw/zinc/81/38/78/582813878.db2.gz UMFPJGRLMDNHEO-JTQLQIEISA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCCOC(=O)[C@H](C)NC(=O)OC 762042028 582814226 /nfs/dbraw/zinc/81/42/26/582814226.db2.gz LCNQSZHOCSIHHR-ZETCQYMHSA-N 0 0 199.206 0.297 20 30 ACEDRN C#CC(=O)NC[C@H](C)CC(=O)OCC 762238892 582814230 /nfs/dbraw/zinc/81/42/30/582814230.db2.gz QFQQIXVBDFIKLD-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCCc1noc(C2(C)COC2)n1 762015195 582814488 /nfs/dbraw/zinc/81/44/88/582814488.db2.gz XWDCVBXGOFYHPT-UHFFFAOYSA-N 0 0 192.218 0.923 20 30 ACEDRN C#CC(=O)NC[C@@H](C)CC(=O)OCC 762238894 582814492 /nfs/dbraw/zinc/81/44/92/582814492.db2.gz QFQQIXVBDFIKLD-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN CC(C)C[C@@H](O)CNC(=O)[C@H](C)C#N 762490300 582814909 /nfs/dbraw/zinc/81/49/09/582814909.db2.gz SEEMQUSIYMRONA-RKDXNWHRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)C[C@H](O)CNC(=O)[C@H](C)C#N 762490296 582814986 /nfs/dbraw/zinc/81/49/86/582814986.db2.gz SEEMQUSIYMRONA-BDAKNGLRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)C[C@@H](O)CNC(=O)[C@@H](C)C#N 762490298 582815081 /nfs/dbraw/zinc/81/50/81/582815081.db2.gz SEEMQUSIYMRONA-DTWKUNHWSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H]1C[C@@H](O)C1 839794322 582815191 /nfs/dbraw/zinc/81/51/91/582815191.db2.gz WRNZRWBDDAATBL-DTORHVGOSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCN1CCN(C)c2ncccc21 762328086 582815287 /nfs/dbraw/zinc/81/52/87/582815287.db2.gz MJGLTBKZVAFKLY-UHFFFAOYSA-N 0 0 187.246 0.971 20 30 ACEDRN CC(C)C[C@H](O)CNC(=O)[C@@H](C)C#N 762490299 582815292 /nfs/dbraw/zinc/81/52/92/582815292.db2.gz SEEMQUSIYMRONA-IUCAKERBSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CCNC(=O)N[C@](C)(CC)CCO 762583025 582815326 /nfs/dbraw/zinc/81/53/26/582815326.db2.gz OYIOZIQTALGBLR-SNVBAGLBSA-N 0 0 198.266 0.470 20 30 ACEDRN C=CCCCC(=O)N=c1nc[nH]n1C 762358395 582815384 /nfs/dbraw/zinc/81/53/84/582815384.db2.gz WRELTTRRWSSXCV-UHFFFAOYSA-N 0 0 194.238 0.532 20 30 ACEDRN CC#CCNC(=O)NCc1ccon1 762585580 582815445 /nfs/dbraw/zinc/81/54/45/582815445.db2.gz NCBLVVPXJPVFBZ-UHFFFAOYSA-N 0 0 193.206 0.497 20 30 ACEDRN C#CCNC(=O)N[C@@](C)(CC)CCO 762583004 582815505 /nfs/dbraw/zinc/81/55/05/582815505.db2.gz OYIOZIQTALGBLR-JTQLQIEISA-N 0 0 198.266 0.470 20 30 ACEDRN CC(=O)OC(C)(C)C(=O)N[C@@H](C)C#N 762443141 582815720 /nfs/dbraw/zinc/81/57/20/582815720.db2.gz SCVAGWXDHIQLEA-LURJTMIESA-N 0 0 198.222 0.356 20 30 ACEDRN C#CCOCCOC(=O)C(C)(C)C#N 762731312 582815838 /nfs/dbraw/zinc/81/58/38/582815838.db2.gz WOHXAWMGSSESRD-UHFFFAOYSA-N 0 0 195.218 0.729 20 30 ACEDRN C#CCOCCOC(=O)C1=COCC1 762711002 582816028 /nfs/dbraw/zinc/81/60/28/582816028.db2.gz GEBNASPUWRJHLI-UHFFFAOYSA-N 0 0 196.202 0.484 20 30 ACEDRN CC#CCNC(=O)c1cc[n+]([O-])cc1 762706252 582816052 /nfs/dbraw/zinc/81/60/52/582816052.db2.gz VZRCOWMBELTJCK-UHFFFAOYSA-N 0 0 190.202 0.073 20 30 ACEDRN C#Cc1ccc(C(=O)NCC#CC)cn1 762708036 582816060 /nfs/dbraw/zinc/81/60/60/582816060.db2.gz SGWAXPOBSZDRBK-UHFFFAOYSA-N 0 0 198.225 0.816 20 30 ACEDRN CC#CCNC(=O)c1cccc[n+]1[O-] 762707389 582816178 /nfs/dbraw/zinc/81/61/78/582816178.db2.gz OQPFCIXKBGAJLE-UHFFFAOYSA-N 0 0 190.202 0.073 20 30 ACEDRN C#CCNC(=O)C(C)(C)C(=O)OCC 762682233 582816231 /nfs/dbraw/zinc/81/62/31/582816231.db2.gz SMSXVBOXFJROBY-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#Cc1ccc(C(=O)NCC#CC)nc1 762703917 582816278 /nfs/dbraw/zinc/81/62/78/582816278.db2.gz HHTYOQUYRRICAP-UHFFFAOYSA-N 0 0 198.225 0.816 20 30 ACEDRN CC#CCNC(=O)c1ccc[n+]([O-])c1 762703923 582816356 /nfs/dbraw/zinc/81/63/56/582816356.db2.gz HILHHHZMJALGQM-UHFFFAOYSA-N 0 0 190.202 0.073 20 30 ACEDRN C#CCOCCOC(=O)COCC=C 762723026 582816479 /nfs/dbraw/zinc/81/64/79/582816479.db2.gz INKMIJUANKUWNL-UHFFFAOYSA-N 0 0 198.218 0.382 20 30 ACEDRN CC#CCNC(=O)CC1(O)CCCC1 763175324 582816971 /nfs/dbraw/zinc/81/69/71/582816971.db2.gz VHHJLIPTWUCKAI-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN CC#CCNC(=O)c1ccc(C=O)[nH]1 763174955 582817169 /nfs/dbraw/zinc/81/71/69/582817169.db2.gz OGXRXHFQGTZRPF-UHFFFAOYSA-N 0 0 190.202 0.580 20 30 ACEDRN CC#CCOC(=O)c1cc[nH]c(=O)c1 762848531 582817221 /nfs/dbraw/zinc/81/72/21/582817221.db2.gz MZXPBVGQWLGPBM-UHFFFAOYSA-N 0 0 191.186 0.967 20 30 ACEDRN CO[C@@H](C)C(C)=NN1CCN(C)CC1 763106533 582817255 /nfs/dbraw/zinc/81/72/55/582817255.db2.gz VYZATRZOJZAOTH-JTQLQIEISA-N 0 0 199.298 0.645 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC(=O)C[C@@H]1C 763263386 582818188 /nfs/dbraw/zinc/81/81/88/582818188.db2.gz XVYZMDSLZMXEJH-WCBMZHEXSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCCn1cc([N+](=O)[O-])ccc1=O 763301961 582818198 /nfs/dbraw/zinc/81/81/98/582818198.db2.gz QNUBQGSIPRXWQB-UHFFFAOYSA-N 0 0 192.174 0.780 20 30 ACEDRN C#CCCn1cccc([N+](=O)[O-])c1=O 763304810 582818203 /nfs/dbraw/zinc/81/82/03/582818203.db2.gz PGFHWLNYQICDEX-UHFFFAOYSA-N 0 0 192.174 0.780 20 30 ACEDRN C[C@H]1CC(NC(=O)[C@@H]2CCCO2)=NO1 763261543 582818214 /nfs/dbraw/zinc/81/82/14/582818214.db2.gz XUGNVUAFKXBOHM-BQBZGAKWSA-N 0 0 198.222 0.404 20 30 ACEDRN C#CCNC(=O)c1coc(C2CC2)n1 763250871 582817489 /nfs/dbraw/zinc/81/74/89/582817489.db2.gz VLRHGNJBSKAFBF-UHFFFAOYSA-N 0 0 190.202 0.915 20 30 ACEDRN N#CCOc1cccc(CC(N)=O)c1 762958991 582817493 /nfs/dbraw/zinc/81/74/93/582817493.db2.gz RLEXBBHMVUGUHI-UHFFFAOYSA-N 0 0 190.202 0.617 20 30 ACEDRN CO[C@H](C)C(C)=NN1CCN(C)CC1 763106609 582817532 /nfs/dbraw/zinc/81/75/32/582817532.db2.gz VYZATRZOJZAOTH-SNVBAGLBSA-N 0 0 199.298 0.645 20 30 ACEDRN O=c1nc(C=NO)ccn1CC1CC1 763187696 582817564 /nfs/dbraw/zinc/81/75/64/582817564.db2.gz WYAKTFIMVGBVEG-UHFFFAOYSA-N 0 0 193.206 0.461 20 30 ACEDRN CCOC(=O)C(C)(C)C(=O)OCC#N 762881785 582817581 /nfs/dbraw/zinc/81/75/81/582817581.db2.gz GCRVVHHAGMQJJE-UHFFFAOYSA-N 0 0 199.206 0.642 20 30 ACEDRN C#CCN(CC#CC)CC#CCOC 762926494 582817592 /nfs/dbraw/zinc/81/75/92/582817592.db2.gz RWRQXHQOUOYAMD-UHFFFAOYSA-N 0 0 189.258 0.595 20 30 ACEDRN C#CCCOC(=O)c1cc[nH]c(=O)c1 763040723 582817774 /nfs/dbraw/zinc/81/77/74/582817774.db2.gz JNRCCCHOLPQBLI-UHFFFAOYSA-N 0 0 191.186 0.967 20 30 ACEDRN N#CCCN1CCN2C(=O)OC[C@@H]2C1 763458822 582817931 /nfs/dbraw/zinc/81/79/31/582817931.db2.gz BTCNLXCPSFWNOM-QMMMGPOBSA-N 0 0 195.222 0.036 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@H]2CCOC2)=NO1 763260740 582817964 /nfs/dbraw/zinc/81/79/64/582817964.db2.gz SQHVBSAAUKWJDY-RQJHMYQMSA-N 0 0 198.222 0.261 20 30 ACEDRN C#CCN(CCO)Cc1cccnc1 763413471 582818311 /nfs/dbraw/zinc/81/83/11/582818311.db2.gz MDRDNURPVOAGEF-UHFFFAOYSA-N 0 0 190.246 0.509 20 30 ACEDRN C#CCN(C(=O)C1=COCC1)C1CC1 764449374 582823146 /nfs/dbraw/zinc/82/31/46/582823146.db2.gz NAORUYNAKIKVEI-UHFFFAOYSA-N 0 0 191.230 0.915 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@H]2CCCO2)=NO1 763261551 582818343 /nfs/dbraw/zinc/81/83/43/582818343.db2.gz XUGNVUAFKXBOHM-RNFRBKRXSA-N 0 0 198.222 0.404 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@@H]2CCOC2)=NO1 763260737 582818364 /nfs/dbraw/zinc/81/83/64/582818364.db2.gz SQHVBSAAUKWJDY-RNFRBKRXSA-N 0 0 198.222 0.261 20 30 ACEDRN C#CCCOC(=O)c1cc[n+]([O-])cc1 763273937 582818380 /nfs/dbraw/zinc/81/83/80/582818380.db2.gz CQHHREFTESKXLJ-UHFFFAOYSA-N 0 0 191.186 0.500 20 30 ACEDRN C[C@H]1CC(NC(=O)[C@@H]2CCOC2)=NO1 763260733 582818407 /nfs/dbraw/zinc/81/84/07/582818407.db2.gz SQHVBSAAUKWJDY-NKWVEPMBSA-N 0 0 198.222 0.261 20 30 ACEDRN C[C@@H]1CC(NC(=O)c2ccn[nH]2)=NO1 763261265 582818460 /nfs/dbraw/zinc/81/84/60/582818460.db2.gz WCLWGLVEZIDPRG-RXMQYKEDSA-N 0 0 194.194 0.262 20 30 ACEDRN C[C@H]1CC(NC(=O)[C@H]2CCCO2)=NO1 763261547 582818526 /nfs/dbraw/zinc/81/85/26/582818526.db2.gz XUGNVUAFKXBOHM-NKWVEPMBSA-N 0 0 198.222 0.404 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC(=O)C[C@H]1C 763263384 582818527 /nfs/dbraw/zinc/81/85/27/582818527.db2.gz XVYZMDSLZMXEJH-SCZZXKLOSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC(=O)[C@@H](C)C1 763263000 582818612 /nfs/dbraw/zinc/81/86/12/582818612.db2.gz RAKYBDYERYNPSN-DTWKUNHWSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCN(C(=O)NCCOC)C1CC1 763380405 582818637 /nfs/dbraw/zinc/81/86/37/582818637.db2.gz DALYXPJNJCAAOV-UHFFFAOYSA-N 0 0 196.250 0.440 20 30 ACEDRN C[C@H]1CC(NC(=O)[C@H]2CCOC2)=NO1 763260731 582818671 /nfs/dbraw/zinc/81/86/71/582818671.db2.gz SQHVBSAAUKWJDY-BQBZGAKWSA-N 0 0 198.222 0.261 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC(=O)[C@@H](C)C1 763263001 582818683 /nfs/dbraw/zinc/81/86/83/582818683.db2.gz RAKYBDYERYNPSN-IUCAKERBSA-N 0 0 193.246 0.741 20 30 ACEDRN N#CCCN1CCN2C(=O)OC[C@H]2C1 763458791 582818754 /nfs/dbraw/zinc/81/87/54/582818754.db2.gz BTCNLXCPSFWNOM-MRVPVSSYSA-N 0 0 195.222 0.036 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC(=O)[C@H](C)C1 763263002 582818770 /nfs/dbraw/zinc/81/87/70/582818770.db2.gz RAKYBDYERYNPSN-RKDXNWHRSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC(=O)C[C@H]1C 763263383 582818773 /nfs/dbraw/zinc/81/87/73/582818773.db2.gz XVYZMDSLZMXEJH-PSASIEDQSA-N 0 0 193.246 0.741 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@@H]2CCCO2)=NO1 763261553 582818779 /nfs/dbraw/zinc/81/87/79/582818779.db2.gz XUGNVUAFKXBOHM-RQJHMYQMSA-N 0 0 198.222 0.404 20 30 ACEDRN C#CCNC(=O)N(CC=C)CCOC 790106887 582908391 /nfs/dbraw/zinc/90/83/91/582908391.db2.gz ZIUJLKMJISNNGD-UHFFFAOYSA-N 0 0 196.250 0.464 20 30 ACEDRN CON=Cc1cc(C(=O)OC)n(C)c1 790154700 582908394 /nfs/dbraw/zinc/90/83/94/582908394.db2.gz UZIHYJUINWKAQY-UHFFFAOYSA-N 0 0 196.206 0.792 20 30 ACEDRN CC[C@H](C#N)NC(=O)CC1OCCO1 789966335 582908396 /nfs/dbraw/zinc/90/83/96/582908396.db2.gz IKKBARXWUCOMNK-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN N#Cc1ccc(CCC(=O)NO)cc1 790166348 582908400 /nfs/dbraw/zinc/90/84/00/582908400.db2.gz XGWIMMSAVOCHSS-UHFFFAOYSA-N 0 0 190.202 0.996 20 30 ACEDRN CN(CC#N)C[C@@H]1CC2(CC2)C(=O)O1 763677409 582819502 /nfs/dbraw/zinc/81/95/02/582819502.db2.gz ZXTNBGKDBPDHPL-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN CN(CC#N)C[C@H]1CC2(CC2)C(=O)O1 763677404 582819630 /nfs/dbraw/zinc/81/96/30/582819630.db2.gz ZXTNBGKDBPDHPL-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN C#CCN(C(=O)[C@H]1CCCO1)C1CC1 763797016 582819998 /nfs/dbraw/zinc/81/99/98/582819998.db2.gz WAYQLHRLQZCLNF-SNVBAGLBSA-N 0 0 193.246 0.790 20 30 ACEDRN C#CCN(C(=O)COCC=C)C1CC1 763796196 582820026 /nfs/dbraw/zinc/82/00/26/582820026.db2.gz LGHLHEIJNLCGKX-UHFFFAOYSA-N 0 0 193.246 0.813 20 30 ACEDRN C#CC[N@@H+](CCCNC(C)=O)C1CC1 763945013 582820055 /nfs/dbraw/zinc/82/00/55/582820055.db2.gz QNTQZHYFIHPPQP-UHFFFAOYSA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCN(C(=O)c1cc[nH]n1)C1CC1 763800659 582820061 /nfs/dbraw/zinc/82/00/61/582820061.db2.gz WFKUBVUBEPNFKV-UHFFFAOYSA-N 0 0 189.218 0.648 20 30 ACEDRN C#CCN(C(=O)c1ccon1)C1CC1 763795858 582820066 /nfs/dbraw/zinc/82/00/66/582820066.db2.gz WJXMVSLCZQFKFH-UHFFFAOYSA-N 0 0 190.202 0.912 20 30 ACEDRN CC#CC(=O)NCCCn1ccnc1 763899009 582820067 /nfs/dbraw/zinc/82/00/67/582820067.db2.gz NLOPPNDOKOJSGM-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN C#CCN(C(=O)c1cocn1)C1CC1 763801547 582820166 /nfs/dbraw/zinc/82/01/66/582820166.db2.gz WXBNTSZQOYRCKH-UHFFFAOYSA-N 0 0 190.202 0.912 20 30 ACEDRN C#CCC[N@@H+](C)[C@H](CO)COC(C)C 763876616 582820292 /nfs/dbraw/zinc/82/02/92/582820292.db2.gz VNGVBFGCSIAGNL-LLVKDONJSA-N 0 0 199.294 0.727 20 30 ACEDRN C#CC[N@H+](CCn1cccn1)C1CC1 763949511 582820660 /nfs/dbraw/zinc/82/06/60/582820660.db2.gz MNBKEPGBHAREAE-UHFFFAOYSA-N 0 0 189.262 0.981 20 30 ACEDRN C#CC[N@@H+](C[C@@H](O)COCC)C1CC1 763948609 582820350 /nfs/dbraw/zinc/82/03/50/582820350.db2.gz BLPVNONUSYLRGH-LLVKDONJSA-N 0 0 197.278 0.481 20 30 ACEDRN C#CC[N@@H+](C[C@H](O)COCC)C1CC1 763948610 582820419 /nfs/dbraw/zinc/82/04/19/582820419.db2.gz BLPVNONUSYLRGH-NSHDSACASA-N 0 0 197.278 0.481 20 30 ACEDRN C#CCN(C(=O)[C@@H]1CCOC1)C1CC1 763800273 582820430 /nfs/dbraw/zinc/82/04/30/582820430.db2.gz NNNHINVLIDOMQT-SECBINFHSA-N 0 0 193.246 0.647 20 30 ACEDRN C#CCN(C(=O)[C@H]1CCOC1)C1CC1 763800274 582820468 /nfs/dbraw/zinc/82/04/68/582820468.db2.gz NNNHINVLIDOMQT-VIFPVBQESA-N 0 0 193.246 0.647 20 30 ACEDRN C#CCC[N@@H+](C)[C@@H](CO)COC(C)C 763876617 582820519 /nfs/dbraw/zinc/82/05/19/582820519.db2.gz VNGVBFGCSIAGNL-NSHDSACASA-N 0 0 199.294 0.727 20 30 ACEDRN C#CCN(Cc1n[nH]c(=O)[n-]1)C1CC1 763950215 582820546 /nfs/dbraw/zinc/82/05/46/582820546.db2.gz LZKGTRIQEDXYJN-UHFFFAOYSA-N 0 0 192.222 0.108 20 30 ACEDRN C#CCN(C(=O)[C@@H]1CCCO1)C1CC1 763797546 582820563 /nfs/dbraw/zinc/82/05/63/582820563.db2.gz WAYQLHRLQZCLNF-JTQLQIEISA-N 0 0 193.246 0.790 20 30 ACEDRN CC#CC(=O)NCCc1ccccn1 763900678 582820621 /nfs/dbraw/zinc/82/06/21/582820621.db2.gz KZWMJLSKSABCNE-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN CC#CC(=O)N(CCOC)CCOC 763898832 582820701 /nfs/dbraw/zinc/82/07/01/582820701.db2.gz LKKVVUDBJLLEHC-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN CC#CC(=O)NCCCn1cccn1 764196992 582821022 /nfs/dbraw/zinc/82/10/22/582821022.db2.gz XVIVCBKSXCFOJC-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN C#CCN(Cc1nncn1C)C1CC1 763950200 582821045 /nfs/dbraw/zinc/82/10/45/582821045.db2.gz TUBWLOGGQULZKS-UHFFFAOYSA-N 0 0 190.250 0.413 20 30 ACEDRN C#CCN(CC(=O)NCCC)C1CC1 763960679 582821145 /nfs/dbraw/zinc/82/11/45/582821145.db2.gz SRQXMZAIYOUPQZ-UHFFFAOYSA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCN(Cc1nonc1C)C1CC1 763955737 582821208 /nfs/dbraw/zinc/82/12/08/582821208.db2.gz QGEDQMQBIRIBLR-UHFFFAOYSA-N 0 0 191.234 0.976 20 30 ACEDRN CC#CC(=O)NCCCOCC1CC1 763952547 582821290 /nfs/dbraw/zinc/82/12/90/582821290.db2.gz KNXHSVYBUCQHSX-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCN(Cc1nc(C)no1)C1CC1 763951288 582821296 /nfs/dbraw/zinc/82/12/96/582821296.db2.gz VFWSQZWBYVMCGT-UHFFFAOYSA-N 0 0 191.234 0.976 20 30 ACEDRN C#CCN(Cc1nnc(C)o1)C1CC1 763950132 582821377 /nfs/dbraw/zinc/82/13/77/582821377.db2.gz RSKKNHIOJPFNFH-UHFFFAOYSA-N 0 0 191.234 0.976 20 30 ACEDRN CC#CC(=O)NCCc1cccnc1 764120756 582821469 /nfs/dbraw/zinc/82/14/69/582821469.db2.gz VNBDEBDOALIXQB-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN C#CCN(CC(=O)NCC=C)C1CC1 763960743 582821521 /nfs/dbraw/zinc/82/15/21/582821521.db2.gz UNDRSNAWPDFEMS-UHFFFAOYSA-N 0 0 192.262 0.386 20 30 ACEDRN C#CCN(Cc1ncnn1C)C1CC1 763955812 582821598 /nfs/dbraw/zinc/82/15/98/582821598.db2.gz RRNLXIPHNXMDKP-UHFFFAOYSA-N 0 0 190.250 0.413 20 30 ACEDRN C#CCN(CC(=O)N1CCC1)C1CC1 763956177 582821630 /nfs/dbraw/zinc/82/16/30/582821630.db2.gz XAIXZHNFVXULQJ-UHFFFAOYSA-N 0 0 192.262 0.316 20 30 ACEDRN CC#CCOC(=O)CCc1nnc[nH]1 764002188 582821678 /nfs/dbraw/zinc/82/16/78/582821678.db2.gz IXNCIPAIDCAVDO-UHFFFAOYSA-N 0 0 193.206 0.304 20 30 ACEDRN CC#CC(=O)NCCCOCCOC 763963731 582821685 /nfs/dbraw/zinc/82/16/85/582821685.db2.gz RJOMJTMNUMSKSX-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN CC#CC(=O)Nc1ccc(=O)n(C)c1 764417285 582821909 /nfs/dbraw/zinc/82/19/09/582821909.db2.gz KNJLZCUTEQEXPN-UHFFFAOYSA-N 0 0 190.202 0.347 20 30 ACEDRN CC#CC(=O)N[C@H](C)Cn1cccn1 764248086 582821922 /nfs/dbraw/zinc/82/19/22/582821922.db2.gz MRCWVKABYGNJOF-SECBINFHSA-N 0 0 191.234 0.411 20 30 ACEDRN CC#CC(=O)NCCC(=O)NC(C)C 764308634 582822215 /nfs/dbraw/zinc/82/22/15/582822215.db2.gz BWXKWPAVFOUDFM-UHFFFAOYSA-N 0 0 196.250 0.041 20 30 ACEDRN CC(=NOCCCO)c1cnn(C)c1 764217222 582822424 /nfs/dbraw/zinc/82/24/24/582822424.db2.gz OLIPJEHLHILEDQ-UHFFFAOYSA-N 0 0 197.238 0.543 20 30 ACEDRN CC#CC(=O)NCc1ccnc(C)n1 764408176 582822439 /nfs/dbraw/zinc/82/24/39/582822439.db2.gz JISQFDAIABSOJR-UHFFFAOYSA-N 0 0 189.218 0.425 20 30 ACEDRN CC#CC(=O)N[C@@H](C)Cn1cccn1 764248087 582822739 /nfs/dbraw/zinc/82/27/39/582822739.db2.gz MRCWVKABYGNJOF-VIFPVBQESA-N 0 0 191.234 0.411 20 30 ACEDRN C#CCN(C(=O)c1nc[nH]n1)C1CC1 764454710 582822857 /nfs/dbraw/zinc/82/28/57/582822857.db2.gz PCXNAOZREBHPDY-UHFFFAOYSA-N 0 0 190.206 0.043 20 30 ACEDRN C#CCN(C(=O)c1cn[nH]n1)C1CC1 764449891 582822864 /nfs/dbraw/zinc/82/28/64/582822864.db2.gz ZCQMQRNXJOZUMR-UHFFFAOYSA-N 0 0 190.206 0.043 20 30 ACEDRN C#CCN(CC)C(=O)C1(O)CCCC1 764516093 582822907 /nfs/dbraw/zinc/82/29/07/582822907.db2.gz VURHMXMNPIOGRO-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCN(C(=O)c1c[nH]cn1)C1CC1 764449767 582822926 /nfs/dbraw/zinc/82/29/26/582822926.db2.gz TUGLDKVNQFLIMC-UHFFFAOYSA-N 0 0 189.218 0.648 20 30 ACEDRN CC#CC(=O)NCC(=O)OCC1CC1 764471145 582823034 /nfs/dbraw/zinc/82/30/34/582823034.db2.gz CSGDNACXUUYFCJ-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN CC(=O)NCC(=O)OCCCCC#N 764487280 582823101 /nfs/dbraw/zinc/82/31/01/582823101.db2.gz PCDWRYRTPQQMDA-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN CC#CC(=O)NCc1c(C)noc1C 764444241 582823196 /nfs/dbraw/zinc/82/31/96/582823196.db2.gz PJROVYPZGNJQML-UHFFFAOYSA-N 0 0 192.218 0.931 20 30 ACEDRN C#CCN(C(=O)c1cn[nH]c1)C1CC1 764449383 582823238 /nfs/dbraw/zinc/82/32/38/582823238.db2.gz NFVDOHFBZUGJRK-UHFFFAOYSA-N 0 0 189.218 0.648 20 30 ACEDRN C#CCN(C(=O)C1CC(=O)C1)C1CC1 764449763 582823276 /nfs/dbraw/zinc/82/32/76/582823276.db2.gz STQLZLZALIWVDN-UHFFFAOYSA-N 0 0 191.230 0.590 20 30 ACEDRN CC#CC(=O)NC(CC)(CC)C(N)=O 764459811 582823340 /nfs/dbraw/zinc/82/33/40/582823340.db2.gz KKRCONOMLUGOQT-UHFFFAOYSA-N 0 0 196.250 0.170 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@]12CCOC2 764644480 582823864 /nfs/dbraw/zinc/82/38/64/582823864.db2.gz RLUGMXKMNJGISC-ONGXEEELSA-N 0 0 194.230 0.980 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@@]12CCOC2 764644474 582823901 /nfs/dbraw/zinc/82/39/01/582823901.db2.gz RLUGMXKMNJGISC-GXSJLCMTSA-N 0 0 194.230 0.980 20 30 ACEDRN CC#CCOC(=O)[C@H]1C[C@@]12CCOC2 764644477 582823941 /nfs/dbraw/zinc/82/39/41/582823941.db2.gz RLUGMXKMNJGISC-MWLCHTKSSA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCCOC(=O)[C@@H]1C[C@]12CCOC2 764762518 582824022 /nfs/dbraw/zinc/82/40/22/582824022.db2.gz QTKAWCRTYRWZNL-ONGXEEELSA-N 0 0 194.230 0.980 20 30 ACEDRN CC(=O)NCC(=O)OC1(C#N)CCC1 764782260 582824116 /nfs/dbraw/zinc/82/41/16/582824116.db2.gz BIYILHSHHNFJLC-UHFFFAOYSA-N 0 0 196.206 0.112 20 30 ACEDRN C#CCCOC(=O)[C@@H]1C[C@@]12CCOC2 764761772 582824139 /nfs/dbraw/zinc/82/41/39/582824139.db2.gz QTKAWCRTYRWZNL-GXSJLCMTSA-N 0 0 194.230 0.980 20 30 ACEDRN CC#CCOC(=O)[C@H]1C[C@]12CCOC2 764644476 582824319 /nfs/dbraw/zinc/82/43/19/582824319.db2.gz RLUGMXKMNJGISC-KOLCDFICSA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@]12CCOC2 764761775 582824321 /nfs/dbraw/zinc/82/43/21/582824321.db2.gz QTKAWCRTYRWZNL-KOLCDFICSA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@@]12CCOC2 764762516 582824333 /nfs/dbraw/zinc/82/43/33/582824333.db2.gz QTKAWCRTYRWZNL-MWLCHTKSSA-N 0 0 194.230 0.980 20 30 ACEDRN CC#CCCONC(N)=CC(=O)NC 764937667 582824369 /nfs/dbraw/zinc/82/43/69/582824369.db2.gz UYDIJNOQBUMEPW-UHFFFAOYSA-N 0 0 197.238 0.034 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(C)OCCO1 765015072 582824415 /nfs/dbraw/zinc/82/44/15/582824415.db2.gz GUHSAMWVDCEYHH-SSDOTTSWSA-N 0 0 198.222 0.025 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H](O)C(C)(C)C 764930138 582824447 /nfs/dbraw/zinc/82/44/47/582824447.db2.gz LFUOECUAJUVPJB-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H](O)C(C)(C)C 765032435 582824451 /nfs/dbraw/zinc/82/44/51/582824451.db2.gz FQHIMEYJVPRIQB-YUMQZZPRSA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H](O)C(C)(C)C 764930140 582824496 /nfs/dbraw/zinc/82/44/96/582824496.db2.gz LFUOECUAJUVPJB-SFYZADRCSA-N 0 0 198.266 0.812 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](O)C(C)(C)C 764878656 582824610 /nfs/dbraw/zinc/82/46/10/582824610.db2.gz KHYAKMDFMHTYBM-VIFPVBQESA-N 0 0 197.278 0.875 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H](O)C(C)(C)C 765032431 582824708 /nfs/dbraw/zinc/82/47/08/582824708.db2.gz FQHIMEYJVPRIQB-JGVFFNPUSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](O)C(C)(C)C 764947190 582824759 /nfs/dbraw/zinc/82/47/59/582824759.db2.gz UIBBGGLCPHODFX-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN Cc1ccc(C=NOCC(N)=O)cn1 764907919 582824770 /nfs/dbraw/zinc/82/47/70/582824770.db2.gz RDRKKNBAVCBMQA-UHFFFAOYSA-N 0 0 193.206 0.226 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](O)C(C)(C)C 764947186 582824773 /nfs/dbraw/zinc/82/47/73/582824773.db2.gz UIBBGGLCPHODFX-SFYZADRCSA-N 0 0 198.266 0.812 20 30 ACEDRN CN(CCC#N)C(=O)[C@H](O)C(C)(C)C 764873430 582824821 /nfs/dbraw/zinc/82/48/21/582824821.db2.gz ADAHKBAIXQQKLL-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](O)C(C)(C)C 764878651 582824847 /nfs/dbraw/zinc/82/48/47/582824847.db2.gz KHYAKMDFMHTYBM-SECBINFHSA-N 0 0 197.278 0.875 20 30 ACEDRN CC(C)(C)[C@@H](O)C(=O)NC1(C#N)CC1 765052787 582824850 /nfs/dbraw/zinc/82/48/50/582824850.db2.gz NCLWYKAKUGQREC-ZETCQYMHSA-N 0 0 196.250 0.566 20 30 ACEDRN CC(C)(C)[C@H](O)C(=O)NC1(C#N)CC1 765052733 582824853 /nfs/dbraw/zinc/82/48/53/582824853.db2.gz NCLWYKAKUGQREC-SSDOTTSWSA-N 0 0 196.250 0.566 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H](O)C(C)(C)C 764877341 582824854 /nfs/dbraw/zinc/82/48/54/582824854.db2.gz SCRVIJRQGFZENN-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](O)C(C)(C)C 765045519 582824859 /nfs/dbraw/zinc/82/48/59/582824859.db2.gz IOGPZMMHWRTXOI-MRVPVSSYSA-N 0 0 197.278 0.921 20 30 ACEDRN Cc1ccc(C=NN[C@@H](C)CO)cn1 764907979 582824863 /nfs/dbraw/zinc/82/48/63/582824863.db2.gz HBCREHZPRKUWHY-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN CC#CCNC(=O)C(=O)OC(C)(C)C 764879305 582824865 /nfs/dbraw/zinc/82/48/65/582824865.db2.gz PTIFXLROKBHAHH-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](O)C(C)(C)C 764947183 582824925 /nfs/dbraw/zinc/82/49/25/582824925.db2.gz UIBBGGLCPHODFX-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](O)C(C)(C)C 764947179 582824973 /nfs/dbraw/zinc/82/49/73/582824973.db2.gz UIBBGGLCPHODFX-HTQZYQBOSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H](O)C(C)(C)C 764930135 582824975 /nfs/dbraw/zinc/82/49/75/582824975.db2.gz LFUOECUAJUVPJB-HTQZYQBOSA-N 0 0 198.266 0.812 20 30 ACEDRN C#CCN(c1cc(C#N)ncn1)C1CC1 764893610 582825002 /nfs/dbraw/zinc/82/50/02/582825002.db2.gz XPNPMBHVTQWCFY-UHFFFAOYSA-N 0 0 198.229 0.950 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H](O)C(C)(C)C 765032428 582825010 /nfs/dbraw/zinc/82/50/10/582825010.db2.gz FQHIMEYJVPRIQB-HTQZYQBOSA-N 0 0 198.266 0.669 20 30 ACEDRN Cc1ccc(C=NN[C@H](C)CO)cn1 764907978 582825036 /nfs/dbraw/zinc/82/50/36/582825036.db2.gz HBCREHZPRKUWHY-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(C)OCCO1 765015075 582825037 /nfs/dbraw/zinc/82/50/37/582825037.db2.gz GUHSAMWVDCEYHH-ZETCQYMHSA-N 0 0 198.222 0.025 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H](O)C(C)(C)C 764930141 582825046 /nfs/dbraw/zinc/82/50/46/582825046.db2.gz LFUOECUAJUVPJB-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H](O)C(C)(C)C 764873422 582825071 /nfs/dbraw/zinc/82/50/71/582825071.db2.gz ADAHKBAIXQQKLL-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN CCN(CC#N)C(=O)[C@H](O)C(C)(C)C 764877344 582825073 /nfs/dbraw/zinc/82/50/73/582825073.db2.gz SCRVIJRQGFZENN-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](O)C(C)(C)C 765045520 582825085 /nfs/dbraw/zinc/82/50/85/582825085.db2.gz IOGPZMMHWRTXOI-QMMMGPOBSA-N 0 0 197.278 0.921 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H](O)C(C)(C)C 765032432 582825093 /nfs/dbraw/zinc/82/50/93/582825093.db2.gz FQHIMEYJVPRIQB-SFYZADRCSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CC(=O)N[C@@H](C)C(=O)OCC(C)C 765236179 582825339 /nfs/dbraw/zinc/82/53/39/582825339.db2.gz JKOHTJXXPVHKMS-QMMMGPOBSA-N 0 0 197.234 0.324 20 30 ACEDRN C[C@H]1CC(NC(=O)c2cocn2)=NO1 765375673 582825396 /nfs/dbraw/zinc/82/53/96/582825396.db2.gz JNEAFBYLBTUUMS-YFKPBYRVSA-N 0 0 195.178 0.527 20 30 ACEDRN C#CCCCNC(=O)[C@@H](O)C(C)(C)C 765109084 582825433 /nfs/dbraw/zinc/82/54/33/582825433.db2.gz YBNXDFOHTOJPJK-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C[C@@H]1CC(=NC(=O)c2cnco2)NO1 765376358 582825437 /nfs/dbraw/zinc/82/54/37/582825437.db2.gz OJQXQGGDJXSOCG-RXMQYKEDSA-N 0 0 195.178 0.527 20 30 ACEDRN C[C@H]1CC(=NC(=O)c2cn[nH]c2)NO1 765375255 582825441 /nfs/dbraw/zinc/82/54/41/582825441.db2.gz GOQGGDCOGJURAU-YFKPBYRVSA-N 0 0 194.194 0.262 20 30 ACEDRN C[C@@H]1CC(=NC(=O)c2cn[nH]c2)NO1 765375253 582825452 /nfs/dbraw/zinc/82/54/52/582825452.db2.gz GOQGGDCOGJURAU-RXMQYKEDSA-N 0 0 194.194 0.262 20 30 ACEDRN C[C@@H]1CC(NC(=O)c2ccon2)=NO1 765380328 582825454 /nfs/dbraw/zinc/82/54/54/582825454.db2.gz LITZPJOQVRQBBB-RXMQYKEDSA-N 0 0 195.178 0.527 20 30 ACEDRN C[C@H]1CC(NC(=O)C(C)(C)C#N)=NO1 765375664 582825458 /nfs/dbraw/zinc/82/54/58/582825458.db2.gz JMLLFPRCLYXITP-LURJTMIESA-N 0 0 195.222 0.775 20 30 ACEDRN C[C@H]1CC(=NC(=O)c2cnco2)NO1 765376359 582825462 /nfs/dbraw/zinc/82/54/62/582825462.db2.gz OJQXQGGDJXSOCG-YFKPBYRVSA-N 0 0 195.178 0.527 20 30 ACEDRN C=CCOCC(=O)NC1=NO[C@H](C)C1 765376986 582825466 /nfs/dbraw/zinc/82/54/66/582825466.db2.gz CUKIVVOXDDSVHQ-SSDOTTSWSA-N 0 0 198.222 0.428 20 30 ACEDRN N#Cc1ccccc1COC(=O)CO 765402962 582825488 /nfs/dbraw/zinc/82/54/88/582825488.db2.gz ICAFUDDOBYLARP-UHFFFAOYSA-N 0 0 191.186 0.594 20 30 ACEDRN C=CCOCC(=O)NN1CCCCC1 765240692 582825527 /nfs/dbraw/zinc/82/55/27/582825527.db2.gz NRAKVLGMRFGBSL-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C[C@@H]1CC(NC(=O)c2cocn2)=NO1 765375667 582825569 /nfs/dbraw/zinc/82/55/69/582825569.db2.gz JNEAFBYLBTUUMS-RXMQYKEDSA-N 0 0 195.178 0.527 20 30 ACEDRN C[C@H]1CC(=NC(=O)c2cnc[nH]2)NO1 765371909 582825695 /nfs/dbraw/zinc/82/56/95/582825695.db2.gz HLMWEEGNOFISSN-YFKPBYRVSA-N 0 0 194.194 0.262 20 30 ACEDRN C[C@H]1CC(NC(=O)c2ccon2)=NO1 765380329 582825724 /nfs/dbraw/zinc/82/57/24/582825724.db2.gz LITZPJOQVRQBBB-YFKPBYRVSA-N 0 0 195.178 0.527 20 30 ACEDRN C[C@@H]1CC(=NC(=O)c2cnc[nH]2)NO1 765371907 582825738 /nfs/dbraw/zinc/82/57/38/582825738.db2.gz HLMWEEGNOFISSN-RXMQYKEDSA-N 0 0 194.194 0.262 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC(C)(O)C1 765446118 582825778 /nfs/dbraw/zinc/82/57/78/582825778.db2.gz JVNWJCLJQKKXBT-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN N#Cc1cccc(COC(=O)CO)c1 765399842 582825788 /nfs/dbraw/zinc/82/57/88/582825788.db2.gz FXCNMCSPCCKNOC-UHFFFAOYSA-N 0 0 191.186 0.594 20 30 ACEDRN C#CC(=O)N1CCC(CC)(CO)CC1 765360663 582825812 /nfs/dbraw/zinc/82/58/12/582825812.db2.gz NROYBQOJLQJGJG-UHFFFAOYSA-N 0 0 195.262 0.631 20 30 ACEDRN C=CCOCC(=O)NC1=NO[C@@H](C)C1 765376988 582825835 /nfs/dbraw/zinc/82/58/35/582825835.db2.gz CUKIVVOXDDSVHQ-ZETCQYMHSA-N 0 0 198.222 0.428 20 30 ACEDRN C[C@@H]1CC(NC(=O)C(C)(C)C#N)=NO1 765375665 582825858 /nfs/dbraw/zinc/82/58/58/582825858.db2.gz JMLLFPRCLYXITP-ZCFIWIBFSA-N 0 0 195.222 0.775 20 30 ACEDRN C#CCCCNC(=O)[C@H](O)C(C)(C)C 765109085 582825883 /nfs/dbraw/zinc/82/58/83/582825883.db2.gz YBNXDFOHTOJPJK-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C[C@@H]1CC(NC(=O)c2ccc[nH]2)=NO1 765454917 582826005 /nfs/dbraw/zinc/82/60/05/582826005.db2.gz CXFYCFJWSRNTMD-ZCFIWIBFSA-N 0 0 193.206 0.867 20 30 ACEDRN C[C@H]1CC(NC(=O)c2ccc[nH]2)=NO1 765454916 582826013 /nfs/dbraw/zinc/82/60/13/582826013.db2.gz CXFYCFJWSRNTMD-LURJTMIESA-N 0 0 193.206 0.867 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ccnn1C 766025622 582826206 /nfs/dbraw/zinc/82/62/06/582826206.db2.gz MNZAPIVXJJISRY-ZETCQYMHSA-N 0 0 196.254 0.115 20 30 ACEDRN C#CC(=O)N[C@H]1CCO[C@@H](C2CC2)C1 765800642 582826273 /nfs/dbraw/zinc/82/62/73/582826273.db2.gz LFPDHKKLCUYDIV-VHSXEESVSA-N 0 0 193.246 0.693 20 30 ACEDRN C#CCNC(=O)N1CCO[C@H](C)[C@@H]1C 765626934 582826434 /nfs/dbraw/zinc/82/64/34/582826434.db2.gz PTRGACGNRAAVQL-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCCOC(=O)c1cc(OC)no1 765968351 582826437 /nfs/dbraw/zinc/82/64/37/582826437.db2.gz XFXLDOYABSLDCS-UHFFFAOYSA-N 0 0 195.174 0.863 20 30 ACEDRN C#CC(=O)NCCCC(=O)OC(C)C 765810695 582826477 /nfs/dbraw/zinc/82/64/77/582826477.db2.gz PTTZOOVIOPJHSH-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CC(=O)N[C@@H]1CCO[C@H](C2CC2)C1 765800643 582826493 /nfs/dbraw/zinc/82/64/93/582826493.db2.gz LFPDHKKLCUYDIV-ZJUUUORDSA-N 0 0 193.246 0.693 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C[C@H](C)OC 805309296 582826512 /nfs/dbraw/zinc/82/65/12/582826512.db2.gz NEIZRNCOKGEXGE-BDAKNGLRSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C[C@@H](C)OC 805309309 582826569 /nfs/dbraw/zinc/82/65/69/582826569.db2.gz NEIZRNCOKGEXGE-DTWKUNHWSA-N 0 0 198.266 0.684 20 30 ACEDRN C#CC(=O)N[C@H]1CCO[C@H](C2CC2)C1 765800641 582826646 /nfs/dbraw/zinc/82/66/46/582826646.db2.gz LFPDHKKLCUYDIV-UWVGGRQHSA-N 0 0 193.246 0.693 20 30 ACEDRN C#CC(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 765800639 582826731 /nfs/dbraw/zinc/82/67/31/582826731.db2.gz LFPDHKKLCUYDIV-NXEZZACHSA-N 0 0 193.246 0.693 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C[C@H](C)OC 805309310 582826887 /nfs/dbraw/zinc/82/68/87/582826887.db2.gz NEIZRNCOKGEXGE-IUCAKERBSA-N 0 0 198.266 0.684 20 30 ACEDRN C#CCNC(=O)N1CCO[C@H](C)[C@H]1C 765626936 582826930 /nfs/dbraw/zinc/82/69/30/582826930.db2.gz PTRGACGNRAAVQL-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C[C@@H](C)OC 805309312 582826981 /nfs/dbraw/zinc/82/69/81/582826981.db2.gz NEIZRNCOKGEXGE-RKDXNWHRSA-N 0 0 198.266 0.684 20 30 ACEDRN C#CCNC(=O)N1CCO[C@@H](C)[C@@H]1C 765626935 582827009 /nfs/dbraw/zinc/82/70/09/582827009.db2.gz PTRGACGNRAAVQL-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ccnn1C 766025620 582827013 /nfs/dbraw/zinc/82/70/13/582827013.db2.gz MNZAPIVXJJISRY-SSDOTTSWSA-N 0 0 196.254 0.115 20 30 ACEDRN C#CCNC(=O)N1CCO[C@@H](C)[C@H]1C 765626933 582827019 /nfs/dbraw/zinc/82/70/19/582827019.db2.gz PTRGACGNRAAVQL-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN COCCON=C(C)c1ccnn1C 766025328 582827040 /nfs/dbraw/zinc/82/70/40/582827040.db2.gz LIVNQQYFIKUMHI-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN C[C@@H](C=NN1CN=NC1=O)CCC#N 766029667 582827226 /nfs/dbraw/zinc/82/72/26/582827226.db2.gz MXWPWZVEOFWBRV-SSDOTTSWSA-N 0 0 193.210 0.757 20 30 ACEDRN C#CCn1nc(C)c(C(=O)OC)c1C 766068854 582827281 /nfs/dbraw/zinc/82/72/81/582827281.db2.gz ISUUHNKKRGBOBX-UHFFFAOYSA-N 0 0 192.218 0.920 20 30 ACEDRN C#CCCOC(=O)C[C@H]1COC(=O)C1 766286513 582827292 /nfs/dbraw/zinc/82/72/92/582827292.db2.gz JVGBHQAJGOOALV-MRVPVSSYSA-N 0 0 196.202 0.506 20 30 ACEDRN C#CCCN1CCNC(=O)[C@H]1CCC 766256103 582827350 /nfs/dbraw/zinc/82/73/50/582827350.db2.gz IYERZBDCULBFNV-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN C=CCN(C)C(=O)Nc1cnnn1C 809911004 582827452 /nfs/dbraw/zinc/82/74/52/582827452.db2.gz UVRCSBGCANPZDI-UHFFFAOYSA-N 0 0 195.226 0.465 20 30 ACEDRN C#CCNC(=O)Nc1ccc(F)nc1 766216742 582827491 /nfs/dbraw/zinc/82/74/91/582827491.db2.gz QEWCNRFIWDMOBJ-UHFFFAOYSA-N 0 0 193.181 0.975 20 30 ACEDRN CC#CCn1ccc(C=NO)nc1=O 766063378 582827497 /nfs/dbraw/zinc/82/74/97/582827497.db2.gz AIEDFSDELUVCQJ-UHFFFAOYSA-N 0 0 191.190 0.075 20 30 ACEDRN C#CCCN1CCNC(=O)[C@@H]1CCC 766256102 582827697 /nfs/dbraw/zinc/82/76/97/582827697.db2.gz IYERZBDCULBFNV-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN CC#CCON=C(N)C1CCOCC1 766063420 582827742 /nfs/dbraw/zinc/82/77/42/582827742.db2.gz BLKSFOWRWTUVKH-UHFFFAOYSA-N 0 0 196.250 0.935 20 30 ACEDRN C#CCCOC(=O)C[C@@H]1COC(=O)C1 766286514 582827753 /nfs/dbraw/zinc/82/77/53/582827753.db2.gz JVGBHQAJGOOALV-QMMMGPOBSA-N 0 0 196.202 0.506 20 30 ACEDRN C[C@H](C=NN1CN=NC1=O)CCC#N 766029678 582827962 /nfs/dbraw/zinc/82/79/62/582827962.db2.gz MXWPWZVEOFWBRV-ZETCQYMHSA-N 0 0 193.210 0.757 20 30 ACEDRN CC#CCONC(=N)c1cnccn1 766064392 582828009 /nfs/dbraw/zinc/82/80/09/582828009.db2.gz NNIHBDSCAGOXQB-UHFFFAOYSA-N 0 0 190.206 0.346 20 30 ACEDRN C=CCNC(=O)COC(=O)C=C(C)C 766053169 582828020 /nfs/dbraw/zinc/82/80/20/582828020.db2.gz SXWUEXZILHMNMA-UHFFFAOYSA-N 0 0 197.234 0.798 20 30 ACEDRN C#CCCCn1nc(COC)oc1=O 766293825 582828400 /nfs/dbraw/zinc/82/84/00/582828400.db2.gz SNOIPKNLUXOTQI-UHFFFAOYSA-N 0 0 196.206 0.396 20 30 ACEDRN C#CCNC(=O)c1cn(CCC)nn1 766318101 582828458 /nfs/dbraw/zinc/82/84/58/582828458.db2.gz OHAGQCUUXUBTSD-UHFFFAOYSA-N 0 0 192.222 0.051 20 30 ACEDRN C#CCOC(=O)c1cn(CCC)nn1 766617625 582828642 /nfs/dbraw/zinc/82/86/42/582828642.db2.gz QFNRDIYDCHHOQX-UHFFFAOYSA-N 0 0 193.206 0.478 20 30 ACEDRN C#CCCOC(=O)C1(C(=O)OC)CC1 766830215 582828978 /nfs/dbraw/zinc/82/89/78/582828978.db2.gz LDWAADCSMDRQDY-UHFFFAOYSA-N 0 0 196.202 0.506 20 30 ACEDRN C#CCCCN1C(=O)N[C@@H](CC)C1=O 766748379 582828998 /nfs/dbraw/zinc/82/89/98/582828998.db2.gz ADZUXFVFSWVZLD-QMMMGPOBSA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCCCN(CC#N)CC(=O)OC 766906654 582829015 /nfs/dbraw/zinc/82/90/15/582829015.db2.gz TUTHOTYJNRJPCD-UHFFFAOYSA-N 0 0 194.234 0.398 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@](C)(O)C1 766728566 582829169 /nfs/dbraw/zinc/82/91/69/582829169.db2.gz NNPMYDGIELPSOA-SNVBAGLBSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCNC(=O)N1CCC[C@](C)(O)C1 766728565 582829267 /nfs/dbraw/zinc/82/92/67/582829267.db2.gz NNPMYDGIELPSOA-JTQLQIEISA-N 0 0 196.250 0.176 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)N1CCOCC1 766857769 582829315 /nfs/dbraw/zinc/82/93/15/582829315.db2.gz MLPGWVPDWQRZIA-SECBINFHSA-N 0 0 196.250 0.392 20 30 ACEDRN C#CCCCONC(N)=CC(=O)NC 766749099 582829358 /nfs/dbraw/zinc/82/93/58/582829358.db2.gz GGLKSLYSKXVYFO-UHFFFAOYSA-N 0 0 197.238 0.034 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)N1CCOCC1 766857770 582829391 /nfs/dbraw/zinc/82/93/91/582829391.db2.gz MLPGWVPDWQRZIA-VIFPVBQESA-N 0 0 196.250 0.392 20 30 ACEDRN C#CCCCN1C(=O)N[C@H](CC)C1=O 766748346 582829392 /nfs/dbraw/zinc/82/93/92/582829392.db2.gz ADZUXFVFSWVZLD-MRVPVSSYSA-N 0 0 194.234 0.730 20 30 ACEDRN CC#CCCCC(=O)NOCCOC 767092749 582829470 /nfs/dbraw/zinc/82/94/70/582829470.db2.gz YTCUAVUWMLJOEL-UHFFFAOYSA-N 0 0 199.250 0.874 20 30 ACEDRN C#CCC(C)(C)C(=O)NOCCOC 767090259 582829510 /nfs/dbraw/zinc/82/95/10/582829510.db2.gz CHHQDWNGXGIYSD-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@@H]1CCOC1 767096438 582829590 /nfs/dbraw/zinc/82/95/90/582829590.db2.gz QNKXWUKTMAXOLO-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCCCC(=O)OCC(=O)NC 767079335 582829608 /nfs/dbraw/zinc/82/96/08/582829608.db2.gz PHQLLXMXVMXSFQ-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCC(C)(C)C(=O)NCCC(N)=O 767050117 582829656 /nfs/dbraw/zinc/82/96/56/582829656.db2.gz KBPHDURDGKZSJD-UHFFFAOYSA-N 0 0 196.250 0.028 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC(OC)C1 767079261 582829696 /nfs/dbraw/zinc/82/96/96/582829696.db2.gz OQIWDZDHCHBDRO-UHFFFAOYSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H]1CCOC1 767096439 582829733 /nfs/dbraw/zinc/82/97/33/582829733.db2.gz QNKXWUKTMAXOLO-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC[C@@H](O)C1 767090629 582829749 /nfs/dbraw/zinc/82/97/49/582829749.db2.gz BUJOBJXQCZOPBC-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@]1(C)CCOC1 767232892 582830002 /nfs/dbraw/zinc/83/00/02/582830002.db2.gz VPUXJIYCPXKPOK-MWLCHTKSSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@]1(C)CCOC1 767232893 582830017 /nfs/dbraw/zinc/83/00/17/582830017.db2.gz VPUXJIYCPXKPOK-ONGXEEELSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1CCO[C@@H]1C 767244058 582830030 /nfs/dbraw/zinc/83/00/30/582830030.db2.gz MHVIPKPSHZYNAU-IVZWLZJFSA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1ccncn1 767244396 582830056 /nfs/dbraw/zinc/83/00/56/582830056.db2.gz VKLWOPYRIFWFNY-MRVPVSSYSA-N 0 0 189.218 0.570 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1CCO[C@H]1C 767244059 582830080 /nfs/dbraw/zinc/83/00/80/582830080.db2.gz MHVIPKPSHZYNAU-LPEHRKFASA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1CCO[C@@H]1C 767244056 582830246 /nfs/dbraw/zinc/83/02/46/582830246.db2.gz MHVIPKPSHZYNAU-AEJSXWLSSA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1CCO[C@H]1C 767244057 582830269 /nfs/dbraw/zinc/83/02/69/582830269.db2.gz MHVIPKPSHZYNAU-GUBZILKMSA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1ccncn1 767244397 582830274 /nfs/dbraw/zinc/83/02/74/582830274.db2.gz VKLWOPYRIFWFNY-QMMMGPOBSA-N 0 0 189.218 0.570 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1CCCOC1 767244071 582830285 /nfs/dbraw/zinc/83/02/85/582830285.db2.gz NBJKDDUUXWULSD-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1CCCOC1 767244072 582830291 /nfs/dbraw/zinc/83/02/91/582830291.db2.gz NBJKDDUUXWULSD-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H]1CCCOC1 767244070 582830300 /nfs/dbraw/zinc/83/03/00/582830300.db2.gz NBJKDDUUXWULSD-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H]1CCCOC1 767244073 582830322 /nfs/dbraw/zinc/83/03/22/582830322.db2.gz NBJKDDUUXWULSD-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1(COC)CC1 767237994 582830333 /nfs/dbraw/zinc/83/03/33/582830333.db2.gz ZHUNZDJHFMOXKA-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1(COC)CC1 767237997 582830340 /nfs/dbraw/zinc/83/03/40/582830340.db2.gz ZHUNZDJHFMOXKA-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1C[C@H]1OCC 767263609 582830829 /nfs/dbraw/zinc/83/08/29/582830829.db2.gz UQYZWCKIVHZZKX-LPEHRKFASA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@@H]1OCC 767263605 582830875 /nfs/dbraw/zinc/83/08/75/582830875.db2.gz UQYZWCKIVHZZKX-AEJSXWLSSA-N 0 0 195.262 0.892 20 30 ACEDRN C#CCNC(=O)c1ccc(O)c(F)c1 767296176 582831058 /nfs/dbraw/zinc/83/10/58/582831058.db2.gz NKPFWTLLWIHOBE-UHFFFAOYSA-N 0 0 193.177 0.894 20 30 ACEDRN C#CCC(C)(C)C(=O)N(CC)CCO 767299259 582831193 /nfs/dbraw/zinc/83/11/93/582831193.db2.gz AMBQSBFGLVUCAD-UHFFFAOYSA-N 0 0 197.278 0.877 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1OCC 767263608 582831307 /nfs/dbraw/zinc/83/13/07/582831307.db2.gz UQYZWCKIVHZZKX-IVZWLZJFSA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1C[C@@H]1OCC 767263607 582831364 /nfs/dbraw/zinc/83/13/64/582831364.db2.gz UQYZWCKIVHZZKX-GUBZILKMSA-N 0 0 195.262 0.892 20 30 ACEDRN C#CCOC(=O)C1(C#N)CCOCC1 767398321 582831370 /nfs/dbraw/zinc/83/13/70/582831370.db2.gz PGFTZWAWPAOLDQ-UHFFFAOYSA-N 0 0 193.202 0.483 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@@H](CC)CO 767302653 582831379 /nfs/dbraw/zinc/83/13/79/582831379.db2.gz VFYUNEBTCZOUHD-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H](CC)CO 767302652 582831386 /nfs/dbraw/zinc/83/13/86/582831386.db2.gz VFYUNEBTCZOUHD-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC1CC(C#N)(C(=O)OCCCO)C1 767422195 582831827 /nfs/dbraw/zinc/83/18/27/582831827.db2.gz KYLIMJSOBNOAKB-UHFFFAOYSA-N 0 0 197.234 0.852 20 30 ACEDRN CC(C)=CC(=O)N1CCO[C@@H](C#N)C1 300746252 582832007 /nfs/dbraw/zinc/83/20/07/582832007.db2.gz UYUHLJXPWMHVEX-VIFPVBQESA-N 0 0 194.234 0.704 20 30 ACEDRN CC(C)=CC(=O)N1CCO[C@H](C#N)C1 300746251 582832112 /nfs/dbraw/zinc/83/21/12/582832112.db2.gz UYUHLJXPWMHVEX-SECBINFHSA-N 0 0 194.234 0.704 20 30 ACEDRN CC#CCOC(=O)C[C@@H]1COC(=O)C1 767599645 582832287 /nfs/dbraw/zinc/83/22/87/582832287.db2.gz LMUKPUFOGYDHKT-QMMMGPOBSA-N 0 0 196.202 0.506 20 30 ACEDRN CC#CCOC(=O)C[C@H]1COC(=O)C1 767599643 582832629 /nfs/dbraw/zinc/83/26/29/582832629.db2.gz LMUKPUFOGYDHKT-MRVPVSSYSA-N 0 0 196.202 0.506 20 30 ACEDRN CON=C(C)c1cc(C(N)=O)n(C)c1 767488890 582832714 /nfs/dbraw/zinc/83/27/14/582832714.db2.gz BXJVLJRCVMYEJU-UHFFFAOYSA-N 0 0 195.222 0.494 20 30 ACEDRN C#CCNC(=O)Nc1ccnc(C)c1 767892147 582833015 /nfs/dbraw/zinc/83/30/15/582833015.db2.gz CCQHFXKOVPWFBL-UHFFFAOYSA-N 0 0 189.218 0.567 20 30 ACEDRN C#CCNC(=O)Nc1ccncc1C 767915938 582833051 /nfs/dbraw/zinc/83/30/51/582833051.db2.gz VHYKQYZBUPDTLR-UHFFFAOYSA-N 0 0 189.218 0.567 20 30 ACEDRN C#CCCCNC(=O)C(C)(C)C(N)=O 767951223 582833193 /nfs/dbraw/zinc/83/31/93/582833193.db2.gz YBIGIJNTNSRBLG-UHFFFAOYSA-N 0 0 196.250 0.028 20 30 ACEDRN C#CCCCNC(=O)N(C)[C@H](C)CO 768090822 582833532 /nfs/dbraw/zinc/83/35/32/582833532.db2.gz UCWMCOJKJBDCDP-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C#CCCCCNC(=O)N(C)CCO 768096950 582833989 /nfs/dbraw/zinc/83/39/89/582833989.db2.gz KHKAYLGGXZJWLB-UHFFFAOYSA-N 0 0 198.266 0.424 20 30 ACEDRN C#CCNC(=O)Nc1cccc(F)n1 768113761 582834093 /nfs/dbraw/zinc/83/40/93/582834093.db2.gz QVRATDAITTVUCA-UHFFFAOYSA-N 0 0 193.181 0.975 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN1CC(=O)N(C)C1=O 768380842 582834298 /nfs/dbraw/zinc/83/42/98/582834298.db2.gz VAQMQMMRZDCHIP-NKWVEPMBSA-N 0 0 195.222 0.522 20 30 ACEDRN CC#CCCCC(=O)Nn1cnnc1 768385443 582834605 /nfs/dbraw/zinc/83/46/05/582834605.db2.gz SMAGLKAIMJUNDF-UHFFFAOYSA-N 0 0 192.222 0.542 20 30 ACEDRN C#CCC(C)(C)C(=O)NCC(C)(C)O 768195816 582834719 /nfs/dbraw/zinc/83/47/19/582834719.db2.gz DBJXKCKOXDDGOL-UHFFFAOYSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCN1C[C@H](C)O[C@@]2(CCOC2)C1 796560257 582925016 /nfs/dbraw/zinc/92/50/16/582925016.db2.gz SYGRPCHCMKSGBC-QWRGUYRKSA-N 0 0 195.262 0.499 20 30 ACEDRN C[C@H]1C[C@H]1C=NN1CC(=O)N(C)C1=O 768380838 582834735 /nfs/dbraw/zinc/83/47/35/582834735.db2.gz VAQMQMMRZDCHIP-BQBZGAKWSA-N 0 0 195.222 0.522 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN1CC(=O)N(C)C1=O 768380849 582834878 /nfs/dbraw/zinc/83/48/78/582834878.db2.gz VAQMQMMRZDCHIP-RQJHMYQMSA-N 0 0 195.222 0.522 20 30 ACEDRN C#CCC(C)(C)C(=O)Nn1cnnc1 768383079 582834977 /nfs/dbraw/zinc/83/49/77/582834977.db2.gz DJBPABAYSIZZJT-UHFFFAOYSA-N 0 0 192.222 0.398 20 30 ACEDRN C#CCOCCC(=O)NCC(=O)CC 768370858 582835021 /nfs/dbraw/zinc/83/50/21/582835021.db2.gz LQDHJZAVBQEPCK-UHFFFAOYSA-N 0 0 197.234 0.122 20 30 ACEDRN CN1C(=O)CN(N=C2CCCC2)C1=O 768380994 582835035 /nfs/dbraw/zinc/83/50/35/582835035.db2.gz YJJUTEQPFQBVTN-UHFFFAOYSA-N 0 0 195.222 0.810 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN1CC(=O)N(C)C1=O 768380845 582835185 /nfs/dbraw/zinc/83/51/85/582835185.db2.gz VAQMQMMRZDCHIP-RNFRBKRXSA-N 0 0 195.222 0.522 20 30 ACEDRN C#CCN(CC#N)C(=O)C1(C)COC1 798801562 582931626 /nfs/dbraw/zinc/93/16/26/582931626.db2.gz WGTWLQMLNWOKNO-UHFFFAOYSA-N 0 0 192.218 0.008 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cnnn1C 798793787 582931653 /nfs/dbraw/zinc/93/16/53/582931653.db2.gz LNWYJAVGZRCKAP-LURJTMIESA-N 0 0 194.194 0.274 20 30 ACEDRN C#CCOC(=O)[C@@H](O)c1ccccc1 768639984 582835587 /nfs/dbraw/zinc/83/55/87/582835587.db2.gz MWXSMQRLHHKSHG-JTQLQIEISA-N 0 0 190.198 0.896 20 30 ACEDRN CCN(CCC#N)C(=O)CN(C)OC 768704346 582835640 /nfs/dbraw/zinc/83/56/40/582835640.db2.gz MQKCVSJUMJTXIR-UHFFFAOYSA-N 0 0 199.254 0.242 20 30 ACEDRN C#CCC(C)(C)C(=O)Nc1nc[nH]n1 768709479 582835648 /nfs/dbraw/zinc/83/56/48/582835648.db2.gz SCWGUOZCMZRCFS-UHFFFAOYSA-N 0 0 192.222 0.793 20 30 ACEDRN C#CCOC(=O)[C@H](O)c1ccccc1 768646856 582835677 /nfs/dbraw/zinc/83/56/77/582835677.db2.gz MWXSMQRLHHKSHG-SNVBAGLBSA-N 0 0 190.198 0.896 20 30 ACEDRN N#CCOC(=O)[C@H](O)c1ccccc1 768642325 582835699 /nfs/dbraw/zinc/83/56/99/582835699.db2.gz OTEKFAJHSWUCBS-SECBINFHSA-N 0 0 191.186 0.787 20 30 ACEDRN C#CCNC(=O)c1cn(C(C)C)cn1 798839314 582931666 /nfs/dbraw/zinc/93/16/66/582931666.db2.gz ULVQXYNXTXDMBH-UHFFFAOYSA-N 0 0 191.234 0.827 20 30 ACEDRN C#CCOC(=O)C1(C(=O)OCC)CC1 768601388 582835743 /nfs/dbraw/zinc/83/57/43/582835743.db2.gz LIROKFSIEBCMOD-UHFFFAOYSA-N 0 0 196.202 0.506 20 30 ACEDRN N#CCOC(=O)c1cc(O)cc(O)c1 768592760 582835865 /nfs/dbraw/zinc/83/58/65/582835865.db2.gz MAWAAMXTWNCTQQ-UHFFFAOYSA-N 0 0 193.158 0.778 20 30 ACEDRN CCOC(=O)C1(C(=O)OCC#N)CC1 768605432 582836016 /nfs/dbraw/zinc/83/60/16/582836016.db2.gz OELCTCZLCTZFLF-UHFFFAOYSA-N 0 0 197.190 0.396 20 30 ACEDRN N#CCOC(=O)[C@@H](O)c1ccccc1 768640718 582836160 /nfs/dbraw/zinc/83/61/60/582836160.db2.gz OTEKFAJHSWUCBS-VIFPVBQESA-N 0 0 191.186 0.787 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H](C)OCC 798803056 582931709 /nfs/dbraw/zinc/93/17/09/582931709.db2.gz JGIMADPISOIECF-SECBINFHSA-N 0 0 194.234 0.397 20 30 ACEDRN C=C(CC)COC(=O)c1cnnn1C 798798659 582931717 /nfs/dbraw/zinc/93/17/17/582931717.db2.gz TVGDFMAPZXVPBV-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C#CCOC(=O)c1cc(O)cc(O)c1 768590629 582836411 /nfs/dbraw/zinc/83/64/11/582836411.db2.gz CMFOZLLTVPIBQW-UHFFFAOYSA-N 0 0 192.170 0.888 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cnnn1C 798793788 582931726 /nfs/dbraw/zinc/93/17/26/582931726.db2.gz LNWYJAVGZRCKAP-ZCFIWIBFSA-N 0 0 194.194 0.274 20 30 ACEDRN C=CCCOC(=O)C1(C(N)=O)CCC1 769120463 582836708 /nfs/dbraw/zinc/83/67/08/582836708.db2.gz PWGBDWSIZFADSI-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN C[C@H](C#N)OC(=O)C1(C(N)=O)CCC1 769099653 582836855 /nfs/dbraw/zinc/83/68/55/582836855.db2.gz ZHDLUVHTTUZQIL-ZCFIWIBFSA-N 0 0 196.206 0.097 20 30 ACEDRN C[C@@H](C#N)OC(=O)C1(C(N)=O)CCC1 769099652 582836945 /nfs/dbraw/zinc/83/69/45/582836945.db2.gz ZHDLUVHTTUZQIL-LURJTMIESA-N 0 0 196.206 0.097 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cc[nH]c(=O)c1 769054903 582837114 /nfs/dbraw/zinc/83/71/14/582837114.db2.gz FNQPMZXJVAMRKE-ZCFIWIBFSA-N 0 0 192.174 0.856 20 30 ACEDRN CC#CCOC(=O)C1(C(N)=O)CCC1 769093710 582837177 /nfs/dbraw/zinc/83/71/77/582837177.db2.gz CHFDWEPDDXRXCY-UHFFFAOYSA-N 0 0 195.218 0.209 20 30 ACEDRN C#CCN(CC)Cc1ccn(C)n1 769107283 582837210 /nfs/dbraw/zinc/83/72/10/582837210.db2.gz VEUOPIKRJXZDOT-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C=C(C)COC(=O)C1(C(N)=O)CCC1 769094291 582837224 /nfs/dbraw/zinc/83/72/24/582837224.db2.gz DHNFBPWIEWIKEW-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN C#CCCOC(=O)C1(C(N)=O)CCC1 769094672 582837371 /nfs/dbraw/zinc/83/73/71/582837371.db2.gz BGJMZUUOPLQEOC-UHFFFAOYSA-N 0 0 195.218 0.209 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cc[nH]c(=O)c1 769054884 582837386 /nfs/dbraw/zinc/83/73/86/582837386.db2.gz FNQPMZXJVAMRKE-LURJTMIESA-N 0 0 192.174 0.856 20 30 ACEDRN C#CCNC(=O)N1C[C@H](C)OC[C@H]1C 769229761 582837936 /nfs/dbraw/zinc/83/79/36/582837936.db2.gz RDAGJGCVYTWQSO-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCNC(=O)NCc1ncoc1C 769230124 582837938 /nfs/dbraw/zinc/83/79/38/582837938.db2.gz YVXCZZZHDPBWLV-UHFFFAOYSA-N 0 0 193.206 0.415 20 30 ACEDRN C#CCNC(=O)N1C[C@@H](C)OC[C@@H]1C 769229763 582838135 /nfs/dbraw/zinc/83/81/35/582838135.db2.gz RDAGJGCVYTWQSO-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCNC(=O)N1C[C@H](C)OC[C@@H]1C 769229765 582838138 /nfs/dbraw/zinc/83/81/38/582838138.db2.gz RDAGJGCVYTWQSO-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN COC(=O)CC(C)(C)C(=O)OCC#N 769128043 582838166 /nfs/dbraw/zinc/83/81/66/582838166.db2.gz VTYIGYBPKJAVMM-UHFFFAOYSA-N 0 0 199.206 0.642 20 30 ACEDRN C#CCNC(=O)N1C[C@@H](C)OC[C@H]1C 769229768 582838292 /nfs/dbraw/zinc/83/82/92/582838292.db2.gz RDAGJGCVYTWQSO-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C=CCCCC(=O)NC1(C(N)=O)CC1 769274389 582838361 /nfs/dbraw/zinc/83/83/61/582838361.db2.gz QJKLQHVRJCIJJK-UHFFFAOYSA-N 0 0 196.250 0.477 20 30 ACEDRN C#CCOC(=O)C(C)(C)CC(=O)OC 769125879 582838430 /nfs/dbraw/zinc/83/84/30/582838430.db2.gz JDMUAMDSHBRACH-UHFFFAOYSA-N 0 0 198.218 0.752 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCO[C@@H](C)C1 769565466 582839758 /nfs/dbraw/zinc/83/97/58/582839758.db2.gz XKVDJNATGWISJV-IUCAKERBSA-N 0 0 196.250 0.486 20 30 ACEDRN Cc1[nH]cnc1C=NN1CCCC1=O 769592240 582839783 /nfs/dbraw/zinc/83/97/83/582839783.db2.gz CFGGSINDLFCIAU-UHFFFAOYSA-N 0 0 192.222 0.674 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](O)C(C)(C)C 769656160 582839808 /nfs/dbraw/zinc/83/98/08/582839808.db2.gz WAXOQCRDTUFUEA-BDAKNGLRSA-N 0 0 197.278 0.874 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCO[C@H](C)C1 769565467 582839810 /nfs/dbraw/zinc/83/98/10/582839810.db2.gz XKVDJNATGWISJV-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1c[nH]c(C)n1 769655657 582839846 /nfs/dbraw/zinc/83/98/46/582839846.db2.gz DXHGOJSIUCFPPO-SSDOTTSWSA-N 0 0 191.234 0.812 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1c[nH]nc1C 769655695 582839880 /nfs/dbraw/zinc/83/98/80/582839880.db2.gz GTULJYSURFSCQN-SSDOTTSWSA-N 0 0 191.234 0.812 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1c[nH]nc1C 769655696 582840087 /nfs/dbraw/zinc/84/00/87/582840087.db2.gz GTULJYSURFSCQN-ZETCQYMHSA-N 0 0 191.234 0.812 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCO[C@H](C)C1 769565464 582840094 /nfs/dbraw/zinc/84/00/94/582840094.db2.gz XKVDJNATGWISJV-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)Cc1cc[nH]n1 769656215 582840098 /nfs/dbraw/zinc/84/00/98/582840098.db2.gz YPFZXBVXIWHHBT-QMMMGPOBSA-N 0 0 191.234 0.432 20 30 ACEDRN Cn1nccc1C=NN1CCCC1=O 769593762 582840100 /nfs/dbraw/zinc/84/01/00/582840100.db2.gz PLPXDTAOIMQBOR-UHFFFAOYSA-N 0 0 192.222 0.376 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](O)C(C)(C)C 769656163 582840111 /nfs/dbraw/zinc/84/01/11/582840111.db2.gz WAXOQCRDTUFUEA-IUCAKERBSA-N 0 0 197.278 0.874 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCO[C@@H](C)C1 769565465 582840137 /nfs/dbraw/zinc/84/01/37/582840137.db2.gz XKVDJNATGWISJV-DTWKUNHWSA-N 0 0 196.250 0.486 20 30 ACEDRN CC(C)(C(N)=O)C(=O)OCCCC#N 769668276 582840186 /nfs/dbraw/zinc/84/01/86/582840186.db2.gz LSFCHRATLBGICZ-UHFFFAOYSA-N 0 0 198.222 0.345 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cc(C)n[nH]1 769645286 582840212 /nfs/dbraw/zinc/84/02/12/582840212.db2.gz YLVRSQLFOBPPOB-QMMMGPOBSA-N 0 0 191.234 0.812 20 30 ACEDRN Cc1n[nH]cc1C=NN1CCCC1=O 769590014 582840219 /nfs/dbraw/zinc/84/02/19/582840219.db2.gz RBPNWGACBIFXKZ-UHFFFAOYSA-N 0 0 192.222 0.674 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](O)C(C)(C)C 769656165 582840376 /nfs/dbraw/zinc/84/03/76/582840376.db2.gz WAXOQCRDTUFUEA-RKDXNWHRSA-N 0 0 197.278 0.874 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cn(C)cn1 769656248 582840384 /nfs/dbraw/zinc/84/03/84/582840384.db2.gz ZBLUEUOQYHDQMH-MRVPVSSYSA-N 0 0 191.234 0.514 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)Cc1cc[nH]n1 769656214 582840410 /nfs/dbraw/zinc/84/04/10/582840410.db2.gz YPFZXBVXIWHHBT-MRVPVSSYSA-N 0 0 191.234 0.432 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](O)C(C)(C)C 769656161 582840450 /nfs/dbraw/zinc/84/04/50/582840450.db2.gz WAXOQCRDTUFUEA-DTWKUNHWSA-N 0 0 197.278 0.874 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cn(C)cn1 769656249 582840467 /nfs/dbraw/zinc/84/04/67/582840467.db2.gz ZBLUEUOQYHDQMH-QMMMGPOBSA-N 0 0 191.234 0.514 20 30 ACEDRN C#CCN(CC#CC)Cc1cc[nH]n1 769452186 582840475 /nfs/dbraw/zinc/84/04/75/582840475.db2.gz RTYBXTZJNDFPAB-UHFFFAOYSA-N 0 0 187.246 0.868 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1c[nH]c(C)n1 769655658 582840533 /nfs/dbraw/zinc/84/05/33/582840533.db2.gz DXHGOJSIUCFPPO-ZETCQYMHSA-N 0 0 191.234 0.812 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cc(C)n[nH]1 769645284 582840597 /nfs/dbraw/zinc/84/05/97/582840597.db2.gz YLVRSQLFOBPPOB-MRVPVSSYSA-N 0 0 191.234 0.812 20 30 ACEDRN C#CCNC(=O)N[C@@H](CO)C/C=C/C 769741042 582840705 /nfs/dbraw/zinc/84/07/05/582840705.db2.gz AOKNVLYRBZIRDB-HYYFJVDXSA-N 0 0 196.250 0.246 20 30 ACEDRN C#CCNC(=O)N[C@@H](CO)C/C=C\C 769741041 582840733 /nfs/dbraw/zinc/84/07/33/582840733.db2.gz AOKNVLYRBZIRDB-AZVKUDOFSA-N 0 0 196.250 0.246 20 30 ACEDRN CC[C@@H](C#N)OC(=O)C(C)(C)C(N)=O 769680792 582840807 /nfs/dbraw/zinc/84/08/07/582840807.db2.gz YNVBSKBACLNVKM-LURJTMIESA-N 0 0 198.222 0.343 20 30 ACEDRN CC[C@H](C#N)OC(=O)C(C)(C)C(N)=O 769680793 582840848 /nfs/dbraw/zinc/84/08/48/582840848.db2.gz YNVBSKBACLNVKM-ZCFIWIBFSA-N 0 0 198.222 0.343 20 30 ACEDRN C#CCCCOC(=O)C(C)(C)C(N)=O 769699198 582840853 /nfs/dbraw/zinc/84/08/53/582840853.db2.gz HIUAXYGHAZAHTM-UHFFFAOYSA-N 0 0 197.234 0.455 20 30 ACEDRN C[C@H](/N=C\c1ccccc1O)C(N)=O 769728215 582840906 /nfs/dbraw/zinc/84/09/06/582840906.db2.gz YQVTYAXEPMTDSQ-WSPCNJHZSA-N 0 0 192.218 0.685 20 30 ACEDRN CC#CCCOC(=O)C(C)(C)C(N)=O 769694739 582840918 /nfs/dbraw/zinc/84/09/18/582840918.db2.gz TXWULBGDFLPTSZ-UHFFFAOYSA-N 0 0 197.234 0.455 20 30 ACEDRN C#CCNC(=O)c1c[nH]nc1C1CC1 769703370 582840923 /nfs/dbraw/zinc/84/09/23/582840923.db2.gz MEKBUDLVOWWACE-UHFFFAOYSA-N 0 0 189.218 0.650 20 30 ACEDRN C#CCNC(=O)N[C@H](CO)C/C=C\C 769741043 582840930 /nfs/dbraw/zinc/84/09/30/582840930.db2.gz AOKNVLYRBZIRDB-LVCFMKKZSA-N 0 0 196.250 0.246 20 30 ACEDRN C#CCNC(=O)N[C@H](CO)C/C=C/C 769741044 582840949 /nfs/dbraw/zinc/84/09/49/582840949.db2.gz AOKNVLYRBZIRDB-SGRBOOSSSA-N 0 0 196.250 0.246 20 30 ACEDRN C[C@H](/N=C/c1ccccc1O)C(N)=O 769728208 582840963 /nfs/dbraw/zinc/84/09/63/582840963.db2.gz YQVTYAXEPMTDSQ-NYYVKIQXSA-N 0 0 192.218 0.685 20 30 ACEDRN C#C[C@H](C)N(C)Cc1nnc(CC)[nH]1 769963572 582841273 /nfs/dbraw/zinc/84/12/73/582841273.db2.gz WBCGYLDVLKRALB-QMMMGPOBSA-N 0 0 192.266 0.821 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NCCCC 769962364 582841444 /nfs/dbraw/zinc/84/14/44/582841444.db2.gz XUOUBCNYLACMLG-SNVBAGLBSA-N 0 0 196.294 0.856 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NCCCC 769962362 582841468 /nfs/dbraw/zinc/84/14/68/582841468.db2.gz XUOUBCNYLACMLG-JTQLQIEISA-N 0 0 196.294 0.856 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nnc(CC)[nH]1 769963570 582841513 /nfs/dbraw/zinc/84/15/13/582841513.db2.gz WBCGYLDVLKRALB-MRVPVSSYSA-N 0 0 192.266 0.821 20 30 ACEDRN CCC(C=NN1C(=O)CNC1=O)CC 770618692 582841946 /nfs/dbraw/zinc/84/19/46/582841946.db2.gz UPZZJYYLGWUSKA-UHFFFAOYSA-N 0 0 197.238 0.960 20 30 ACEDRN Cc1ccc(C=NN2CN=NC2=O)o1 770615884 582841950 /nfs/dbraw/zinc/84/19/50/582841950.db2.gz SNRXIEOFEGLERV-UHFFFAOYSA-N 0 0 192.178 0.767 20 30 ACEDRN O=C1N=NCN1N=Cc1ccncc1 770622518 582841964 /nfs/dbraw/zinc/84/19/64/582841964.db2.gz VQVYLPJGAPTMSN-UHFFFAOYSA-N 0 0 189.178 0.261 20 30 ACEDRN CON=CC(=O)Nc1cc(C)n(C)n1 809731306 582962026 /nfs/dbraw/zinc/96/20/26/582962026.db2.gz FWZMKVPLFOYCSQ-UHFFFAOYSA-N 0 0 196.210 0.299 20 30 ACEDRN Cn1ccc(C=NN2CN=NC2=O)c1 770621576 582842052 /nfs/dbraw/zinc/84/20/52/582842052.db2.gz JOGKMHAVGQCUDG-UHFFFAOYSA-N 0 0 191.194 0.204 20 30 ACEDRN O=C1N=NCN1N=Cc1ccccn1 770616024 582842069 /nfs/dbraw/zinc/84/20/69/582842069.db2.gz UHIHHJLXAJIDLC-UHFFFAOYSA-N 0 0 189.178 0.261 20 30 ACEDRN O=C1CNC(=O)N1N=CC1CCCC1 770616768 582842094 /nfs/dbraw/zinc/84/20/94/582842094.db2.gz XTTAQIGJLGCNBH-UHFFFAOYSA-N 0 0 195.222 0.714 20 30 ACEDRN CC(C)(C)CC=NN1C(=O)CNC1=O 770619280 582842172 /nfs/dbraw/zinc/84/21/72/582842172.db2.gz YSXWBJPRUJADKU-UHFFFAOYSA-N 0 0 197.238 0.960 20 30 ACEDRN O=C1N=NCN1N=Cc1cccnc1 770616420 582842289 /nfs/dbraw/zinc/84/22/89/582842289.db2.gz ZQHLSYXCYCTITE-UHFFFAOYSA-N 0 0 189.178 0.261 20 30 ACEDRN CON=CC(=O)Nc1n[nH]c(C)c1C 809630469 582962087 /nfs/dbraw/zinc/96/20/87/582962087.db2.gz VZYZFNZQVMRPHN-UHFFFAOYSA-N 0 0 196.210 0.597 20 30 ACEDRN C#CCNC(=O)c1ccc(C(C)=O)o1 770822427 582843148 /nfs/dbraw/zinc/84/31/48/582843148.db2.gz DHGJMYYTIUYNHJ-UHFFFAOYSA-N 0 0 191.186 0.845 20 30 ACEDRN C=CCCCC(=O)O[C@@H]1CNC(=O)C1 770814689 582843318 /nfs/dbraw/zinc/84/33/18/582843318.db2.gz KOINHCQMAHDNGF-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C=CCOCC(=O)N[C@H](CO)C1CC1 771009859 582843945 /nfs/dbraw/zinc/84/39/45/582843945.db2.gz GPUPQMHMDNVJNU-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN C=CCOCC(=O)N[C@@H](CO)C1CC1 771009860 582844051 /nfs/dbraw/zinc/84/40/51/582844051.db2.gz GPUPQMHMDNVJNU-VIFPVBQESA-N 0 0 199.250 0.076 20 30 ACEDRN C=C(C)CON=C(N)c1cnccn1 771659877 582846873 /nfs/dbraw/zinc/84/68/73/582846873.db2.gz NZNIAXUMEPQQJS-UHFFFAOYSA-N 0 0 192.222 0.899 20 30 ACEDRN CCc1nn(C)cc1C(=O)OCC#N 771161519 582844464 /nfs/dbraw/zinc/84/44/64/582844464.db2.gz NDDALQBNRJAAMI-UHFFFAOYSA-N 0 0 193.206 0.663 20 30 ACEDRN C[C@@H](C#N)CNN=C1CN(C)C[C@H]1C 771114021 582844536 /nfs/dbraw/zinc/84/45/36/582844536.db2.gz ZEQBMRWQNJLJNO-DTWKUNHWSA-N 0 0 194.282 0.673 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H](CO)C1CC1 771060417 582844545 /nfs/dbraw/zinc/84/45/45/582844545.db2.gz VCSSOIIRLRNBSJ-MRVPVSSYSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1ccnn1C 771111332 582844553 /nfs/dbraw/zinc/84/45/53/582844553.db2.gz HOYPYNKSRWSDCY-QMMMGPOBSA-N 0 0 191.238 0.503 20 30 ACEDRN C[C@H]1CN(C)CC1=NNC[C@@H](C)C#N 771114022 582844677 /nfs/dbraw/zinc/84/46/77/582844677.db2.gz ZEQBMRWQNJLJNO-IUCAKERBSA-N 0 0 194.282 0.673 20 30 ACEDRN C[C@H](C#N)CNN=Cc1ccnn1C 771111331 582844714 /nfs/dbraw/zinc/84/47/14/582844714.db2.gz HOYPYNKSRWSDCY-MRVPVSSYSA-N 0 0 191.238 0.503 20 30 ACEDRN C[C@H](C#N)CNN=Cc1cnn(C)c1 771102059 582844743 /nfs/dbraw/zinc/84/47/43/582844743.db2.gz CVJGMYVKSFETGS-MRVPVSSYSA-N 0 0 191.238 0.503 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@@H](CO)C1CC1 771060892 582844774 /nfs/dbraw/zinc/84/47/74/582844774.db2.gz VCSSOIIRLRNBSJ-QMMMGPOBSA-N 0 0 196.250 0.423 20 30 ACEDRN C#CCN(CC)C(=O)[C@](C)(O)C(C)C 771264517 582844797 /nfs/dbraw/zinc/84/47/97/582844797.db2.gz FSHPONFZEFUSRA-LLVKDONJSA-N 0 0 197.278 0.875 20 30 ACEDRN C#CCN(CC)C(=O)[C@@](C)(O)C(C)C 771264518 582844818 /nfs/dbraw/zinc/84/48/18/582844818.db2.gz FSHPONFZEFUSRA-NSHDSACASA-N 0 0 197.278 0.875 20 30 ACEDRN C[C@H](C#N)CNN=C1CN(C)C[C@H]1C 771114023 582844901 /nfs/dbraw/zinc/84/49/01/582844901.db2.gz ZEQBMRWQNJLJNO-RKDXNWHRSA-N 0 0 194.282 0.673 20 30 ACEDRN C[C@H](C#N)CNN=C1CN(C)C[C@@H]1C 771114019 582845077 /nfs/dbraw/zinc/84/50/77/582845077.db2.gz ZEQBMRWQNJLJNO-BDAKNGLRSA-N 0 0 194.282 0.673 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1cnn(C)c1 771102074 582845214 /nfs/dbraw/zinc/84/52/14/582845214.db2.gz CVJGMYVKSFETGS-QMMMGPOBSA-N 0 0 191.238 0.503 20 30 ACEDRN Cc1ccc(C=NOCC(N)=O)nc1 771574922 582845363 /nfs/dbraw/zinc/84/53/63/582845363.db2.gz BIYXYZORUGXTJA-UHFFFAOYSA-N 0 0 193.206 0.226 20 30 ACEDRN NC(=O)CON=C/C=C\c1ccco1 771573863 582845452 /nfs/dbraw/zinc/84/54/52/582845452.db2.gz AIPFXQISVPAYPR-MGBCMINVSA-N 0 0 194.190 0.781 20 30 ACEDRN C#CCNC(=O)N[C@]1(C)CCCOC1 771528926 582845540 /nfs/dbraw/zinc/84/55/40/582845540.db2.gz CTUHFFFIKGUDCZ-SNVBAGLBSA-N 0 0 196.250 0.488 20 30 ACEDRN NC(=O)CON=Cc1cccc(O)c1 771570465 582845557 /nfs/dbraw/zinc/84/55/57/582845557.db2.gz ACDJVLRZLLVFGQ-UHFFFAOYSA-N 0 0 194.190 0.228 20 30 ACEDRN COCC#CCOc1cccc[n+]1[O-] 771568004 582845640 /nfs/dbraw/zinc/84/56/40/582845640.db2.gz LJOOCYDVBVJHOK-UHFFFAOYSA-N 0 0 193.202 0.349 20 30 ACEDRN CC(=NOCC(N)=O)c1occc1C 771571139 582845707 /nfs/dbraw/zinc/84/57/07/582845707.db2.gz SCDBWJSZRQGSNF-UHFFFAOYSA-N 0 0 196.206 0.814 20 30 ACEDRN C#CCNC(=O)N[C@@]1(C)CCCOC1 771528925 582845824 /nfs/dbraw/zinc/84/58/24/582845824.db2.gz CTUHFFFIKGUDCZ-JTQLQIEISA-N 0 0 196.250 0.488 20 30 ACEDRN Cc1cc(C=NOCC(N)=O)c(C)[nH]1 771571948 582845858 /nfs/dbraw/zinc/84/58/58/582845858.db2.gz MJLGYKQNEWUTDQ-UHFFFAOYSA-N 0 0 195.222 0.467 20 30 ACEDRN NC(=O)CON=C/C=C/c1ccco1 771573860 582846134 /nfs/dbraw/zinc/84/61/34/582846134.db2.gz AIPFXQISVPAYPR-GEPGIHLSSA-N 0 0 194.190 0.781 20 30 ACEDRN CCc1ccc(C=NOCC(N)=O)o1 771572061 582846140 /nfs/dbraw/zinc/84/61/40/582846140.db2.gz NJRSKOAFUIDBEB-UHFFFAOYSA-N 0 0 196.206 0.678 20 30 ACEDRN C#CCCCNC(=O)[C@@](C)(O)C(C)C 771379881 582846237 /nfs/dbraw/zinc/84/62/37/582846237.db2.gz NLAVLHNHTADUOL-NSHDSACASA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCCNC(=O)[C@](C)(O)C(C)C 771379879 582846248 /nfs/dbraw/zinc/84/62/48/582846248.db2.gz NLAVLHNHTADUOL-LLVKDONJSA-N 0 0 197.278 0.923 20 30 ACEDRN CC(=NOCC(N)=O)c1ccncc1 771571874 582846310 /nfs/dbraw/zinc/84/63/10/582846310.db2.gz ICECZDWFHORDSJ-UHFFFAOYSA-N 0 0 193.206 0.308 20 30 ACEDRN CC(=NOCC(N)=O)c1cccnc1 771571404 582846321 /nfs/dbraw/zinc/84/63/21/582846321.db2.gz WGEKGRNZAIMWQN-UHFFFAOYSA-N 0 0 193.206 0.308 20 30 ACEDRN Cc1cc(C=NOCC(N)=O)c(C)o1 771579416 582846529 /nfs/dbraw/zinc/84/65/29/582846529.db2.gz XEAAKKVLOUIOGZ-UHFFFAOYSA-N 0 0 196.206 0.732 20 30 ACEDRN C/C=C(/C)C(=O)N[C@](C)(C#N)COC 771578221 582846537 /nfs/dbraw/zinc/84/65/37/582846537.db2.gz LRKUFKSBELDSCG-DAGBOUIGSA-N 0 0 196.250 0.997 20 30 ACEDRN CC(=NOCC(N)=O)c1ccccn1 771574750 582846665 /nfs/dbraw/zinc/84/66/65/582846665.db2.gz PHTQQWNFZZXYKW-UHFFFAOYSA-N 0 0 193.206 0.308 20 30 ACEDRN C/C=C(/C)C(=O)N[C@@](C)(C#N)COC 771578240 582846727 /nfs/dbraw/zinc/84/67/27/582846727.db2.gz LRKUFKSBELDSCG-NVDWLVSRSA-N 0 0 196.250 0.997 20 30 ACEDRN C/C=C(\C)C(=O)N[C@](C)(C#N)COC 771578244 582846950 /nfs/dbraw/zinc/84/69/50/582846950.db2.gz LRKUFKSBELDSCG-VHODGJRUSA-N 0 0 196.250 0.997 20 30 ACEDRN Cc1ncccc1C=NOCC(N)=O 771574550 582846956 /nfs/dbraw/zinc/84/69/56/582846956.db2.gz IWMBTETVZSSWKP-UHFFFAOYSA-N 0 0 193.206 0.226 20 30 ACEDRN NC(=O)CON=C1CCn2cccc21 771575715 582847050 /nfs/dbraw/zinc/84/70/50/582847050.db2.gz IIWYLITYELRNKH-UHFFFAOYSA-N 0 0 193.206 0.098 20 30 ACEDRN Cc1noc(C)c1C=NOCC(N)=O 771575128 582847129 /nfs/dbraw/zinc/84/71/29/582847129.db2.gz RSYIZIVXNQBMRI-UHFFFAOYSA-N 0 0 197.194 0.127 20 30 ACEDRN C#CCN(CC)Cc1nnc(CC)[nH]1 771759837 582847190 /nfs/dbraw/zinc/84/71/90/582847190.db2.gz BQDADWWPUQIUIW-UHFFFAOYSA-N 0 0 192.266 0.822 20 30 ACEDRN CC(C)(C=NOCC(N)=O)CCC#N 771578337 582847206 /nfs/dbraw/zinc/84/72/06/582847206.db2.gz PMEKGWFYWPIIRC-UHFFFAOYSA-N 0 0 197.238 0.804 20 30 ACEDRN C=C(C)Cn1ccc(C=NO)nc1=O 771659158 582847211 /nfs/dbraw/zinc/84/72/11/582847211.db2.gz BRFGEDVEHHPVBM-UHFFFAOYSA-N 0 0 193.206 0.628 20 30 ACEDRN C/C=C(\C)C(=O)N[C@@](C)(C#N)COC 771578247 582847255 /nfs/dbraw/zinc/84/72/55/582847255.db2.gz LRKUFKSBELDSCG-YVFTVSHDSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CC(=O)NCC1(C(=O)OCC)CC1 771602439 582847266 /nfs/dbraw/zinc/84/72/66/582847266.db2.gz PGMCEBFUTDVLFV-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN NC(=O)CON=Cc1ccc(O)cc1 771573953 582847301 /nfs/dbraw/zinc/84/73/01/582847301.db2.gz CKKHXWCPPHAHOT-UHFFFAOYSA-N 0 0 194.190 0.228 20 30 ACEDRN C=CCCn1nc2n(c1=O)CCCC2 771864131 582847570 /nfs/dbraw/zinc/84/75/70/582847570.db2.gz NRZYSZSWMSMQAD-UHFFFAOYSA-N 0 0 193.250 0.957 20 30 ACEDRN CC#CCOC(=O)c1cc(OC)no1 772344479 582849239 /nfs/dbraw/zinc/84/92/39/582849239.db2.gz PNXBZRGTHUXISS-UHFFFAOYSA-N 0 0 195.174 0.863 20 30 ACEDRN C=CCCOC(=O)[C@@H]1CCN(C)C1=O 772536711 582849660 /nfs/dbraw/zinc/84/96/60/582849660.db2.gz ULWPULIKXHAWBT-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN CC#CCn1nc2n(c1=O)CCCC2 772570782 582850079 /nfs/dbraw/zinc/85/00/79/582850079.db2.gz ZAMHMLBZLBOCBR-UHFFFAOYSA-N 0 0 191.234 0.404 20 30 ACEDRN C=C(C)Cn1nc2n(c1=O)CCCC2 772570328 582850105 /nfs/dbraw/zinc/85/01/05/582850105.db2.gz QUVIXQLKRNBARB-UHFFFAOYSA-N 0 0 193.250 0.957 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CCN(C)C1=O 772535563 582850229 /nfs/dbraw/zinc/85/02/29/582850229.db2.gz RUHZFFQHSUEILZ-MRVPVSSYSA-N 0 0 195.218 0.031 20 30 ACEDRN C=CCCOC(=O)[C@H]1CCN(C)C1=O 772536712 582850246 /nfs/dbraw/zinc/85/02/46/582850246.db2.gz ULWPULIKXHAWBT-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C#CCCOC(=O)[C@H]1CCN(C)C1=O 772535565 582850401 /nfs/dbraw/zinc/85/04/01/582850401.db2.gz RUHZFFQHSUEILZ-QMMMGPOBSA-N 0 0 195.218 0.031 20 30 ACEDRN COc1cc(C(=O)OCC#N)nn1C 772625392 582850687 /nfs/dbraw/zinc/85/06/87/582850687.db2.gz PIELNDAMXQSLLK-UHFFFAOYSA-N 0 0 195.178 0.109 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCO[C@@H](C)C1 772966788 582852587 /nfs/dbraw/zinc/85/25/87/582852587.db2.gz LXIRUAHPIOTMFL-LPEHRKFASA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](NC(=O)N(C)C)[C@H]1CCCO1 773057451 582853542 /nfs/dbraw/zinc/85/35/42/582853542.db2.gz QFTMROGEQWIQGN-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCCCOC 773598313 582855087 /nfs/dbraw/zinc/85/50/87/582855087.db2.gz OCZSXRFKQAJLSW-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCOC(=O)c1cc(OC)n(C)n1 772634784 582851037 /nfs/dbraw/zinc/85/10/37/582851037.db2.gz QADMCYYPEBFEJU-UHFFFAOYSA-N 0 0 196.206 0.772 20 30 ACEDRN C#CC(=O)N1CCC(C)(COC)CC1 773984673 582856785 /nfs/dbraw/zinc/85/67/85/582856785.db2.gz WKARRMSTARDTPP-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#C[C@H](NC(=O)/C=C/C)[C@@H]1CCCO1 772893588 582851564 /nfs/dbraw/zinc/85/15/64/582851564.db2.gz SSVRMOLIPJFFCP-YEXVBOHQSA-N 0 0 193.246 0.860 20 30 ACEDRN C#CC(=O)Nc1cc(CCC)nn1C 772895476 582851535 /nfs/dbraw/zinc/85/15/35/582851535.db2.gz JEKNPCPARWYBDE-UHFFFAOYSA-N 0 0 191.234 0.944 20 30 ACEDRN C#C[C@H](NC(=O)/C=C/C)[C@H]1CCCO1 772893586 582851647 /nfs/dbraw/zinc/85/16/47/582851647.db2.gz SSVRMOLIPJFFCP-FAELLTOESA-N 0 0 193.246 0.860 20 30 ACEDRN C#C[C@H](NC(=O)/C=C\C)[C@H]1CCCO1 772893587 582851695 /nfs/dbraw/zinc/85/16/95/582851695.db2.gz SSVRMOLIPJFFCP-USDMVXPLSA-N 0 0 193.246 0.860 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C(=O)OC)CC1 772973325 582851703 /nfs/dbraw/zinc/85/17/03/582851703.db2.gz VNRYYZLVCLTPBF-ZETCQYMHSA-N 0 0 195.218 0.078 20 30 ACEDRN C#C[C@@H](NC(=O)C(C)C)[C@@H]1CCCO1 772874155 582851722 /nfs/dbraw/zinc/85/17/22/582851722.db2.gz ZFMUXRPYMWPRDL-ZJUUUORDSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(C#N)[nH]1 772969974 582851773 /nfs/dbraw/zinc/85/17/73/582851773.db2.gz YUWIAJZEEVJTIW-SSDOTTSWSA-N 0 0 187.202 0.638 20 30 ACEDRN C#C[C@H](NC(=O)C1CC1)[C@H]1CCCO1 772884221 582851824 /nfs/dbraw/zinc/85/18/24/582851824.db2.gz UWGYUJNTWLDZIM-VHSXEESVSA-N 0 0 193.246 0.693 20 30 ACEDRN C#C[C@@H](NC(=O)C1CC1)[C@@H]1CCCO1 772884223 582851845 /nfs/dbraw/zinc/85/18/45/582851845.db2.gz UWGYUJNTWLDZIM-ZJUUUORDSA-N 0 0 193.246 0.693 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(C#N)[nH]1 772969975 582851855 /nfs/dbraw/zinc/85/18/55/582851855.db2.gz YUWIAJZEEVJTIW-ZETCQYMHSA-N 0 0 187.202 0.638 20 30 ACEDRN C#CC(=O)NC1CCC(O)(CC)CC1 772879920 582851879 /nfs/dbraw/zinc/85/18/79/582851879.db2.gz IIKZVNBMOGIEKI-UHFFFAOYSA-N 0 0 195.262 0.820 20 30 ACEDRN C#C[C@H](NC(=O)C(C)C)[C@H]1CCCO1 772874154 582851882 /nfs/dbraw/zinc/85/18/82/582851882.db2.gz ZFMUXRPYMWPRDL-VHSXEESVSA-N 0 0 195.262 0.939 20 30 ACEDRN C#Cc1ccc(C(=O)N[C@H](C)C#C)cn1 772961588 582851950 /nfs/dbraw/zinc/85/19/50/582851950.db2.gz BJLZHSNHJIHFQK-SECBINFHSA-N 0 0 198.225 0.814 20 30 ACEDRN CCCCOC(=O)CNC(=O)CC#N 772868968 582851956 /nfs/dbraw/zinc/85/19/56/582851956.db2.gz SXFIAMYRTKMYLR-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C#C[C@H](NC(=O)/C=C\C)[C@@H]1CCCO1 772893589 582852043 /nfs/dbraw/zinc/85/20/43/582852043.db2.gz SSVRMOLIPJFFCP-YWWWGHDXSA-N 0 0 193.246 0.860 20 30 ACEDRN C#C[C@@H](NC(=O)C(C)C)[C@H]1CCCO1 772874151 582852068 /nfs/dbraw/zinc/85/20/68/582852068.db2.gz ZFMUXRPYMWPRDL-NXEZZACHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](NC(=O)C1CC1)[C@H]1CCCO1 772884218 582852128 /nfs/dbraw/zinc/85/21/28/582852128.db2.gz UWGYUJNTWLDZIM-NXEZZACHSA-N 0 0 193.246 0.693 20 30 ACEDRN C#Cc1ccc(C(=O)N[C@@H](C)C#C)cn1 772961589 582852157 /nfs/dbraw/zinc/85/21/57/582852157.db2.gz BJLZHSNHJIHFQK-VIFPVBQESA-N 0 0 198.225 0.814 20 30 ACEDRN C#CCNC(=O)N1CCCOC[C@H]1C 772827818 582852158 /nfs/dbraw/zinc/85/21/58/582852158.db2.gz MATSOYAFALTDLE-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCNC(=O)N1CCCOC[C@@H]1C 772827819 582852167 /nfs/dbraw/zinc/85/21/67/582852167.db2.gz MATSOYAFALTDLE-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C(=O)OC)CC1 772973324 582852238 /nfs/dbraw/zinc/85/22/38/582852238.db2.gz VNRYYZLVCLTPBF-SSDOTTSWSA-N 0 0 195.218 0.078 20 30 ACEDRN CCCOC(=O)CCNC(=O)CC#N 772871405 582852255 /nfs/dbraw/zinc/85/22/55/582852255.db2.gz IJQAZOBVAASHOK-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C#C[C@H](NC(=O)C1CC1)[C@@H]1CCCO1 772884220 582852302 /nfs/dbraw/zinc/85/23/02/582852302.db2.gz UWGYUJNTWLDZIM-UWVGGRQHSA-N 0 0 193.246 0.693 20 30 ACEDRN C#C[C@H](NC(=O)C(C)C)[C@@H]1CCCO1 772874153 582852327 /nfs/dbraw/zinc/85/23/27/582852327.db2.gz ZFMUXRPYMWPRDL-UWVGGRQHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@]1(C)CCCOC1 772966197 582852461 /nfs/dbraw/zinc/85/24/61/582852461.db2.gz FVJNBKJHFIDVOD-MWLCHTKSSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C#N)c[nH]1 772973388 582852471 /nfs/dbraw/zinc/85/24/71/582852471.db2.gz XOWKKTOTBMOQCP-SSDOTTSWSA-N 0 0 187.202 0.638 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1c[nH]c(C#N)c1 772966895 582852484 /nfs/dbraw/zinc/85/24/84/582852484.db2.gz NPCLXWQYORFJNA-SSDOTTSWSA-N 0 0 187.202 0.638 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ncoc1CC 772977416 582852489 /nfs/dbraw/zinc/85/24/89/582852489.db2.gz VXYVPVSBJNYEIN-SSDOTTSWSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCO[C@H](C)C1 772966785 582852503 /nfs/dbraw/zinc/85/25/03/582852503.db2.gz LXIRUAHPIOTMFL-IVZWLZJFSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnn(CC)c1 772974496 582852506 /nfs/dbraw/zinc/85/25/06/582852506.db2.gz HHVJZUIDCXLVQM-QMMMGPOBSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@H](C)NC(=O)Cn1cc(C)cn1 772975436 582852524 /nfs/dbraw/zinc/85/25/24/582852524.db2.gz NWJWQNBTNHKEPQ-VIFPVBQESA-N 0 0 191.234 0.329 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)OCC1CC1 772974314 582852534 /nfs/dbraw/zinc/85/25/34/582852534.db2.gz CWWGPKFXGNYGFZ-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)CC(=O)OC 772965966 582852554 /nfs/dbraw/zinc/85/25/54/582852554.db2.gz AJFBHTUCIZFINC-JGVFFNPUSA-N 0 0 197.234 0.324 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(CC)n[nH]1 772977497 582852562 /nfs/dbraw/zinc/85/25/62/582852562.db2.gz XEEXJPMXJSGZRU-SSDOTTSWSA-N 0 0 191.234 0.724 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCO[C@@H](C)C1 772966781 582852592 /nfs/dbraw/zinc/85/25/92/582852592.db2.gz LXIRUAHPIOTMFL-GUBZILKMSA-N 0 0 195.262 0.939 20 30 ACEDRN C#Cc1ccc(C(=O)N[C@@H](C)C#C)nc1 772962633 582852617 /nfs/dbraw/zinc/85/26/17/582852617.db2.gz OTMFGDMNGYKSBU-VIFPVBQESA-N 0 0 198.225 0.814 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc[n+]([O-])c1 772969956 582852621 /nfs/dbraw/zinc/85/26/21/582852621.db2.gz XVFGEESUFZJSAR-QMMMGPOBSA-N 0 0 190.202 0.072 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ncoc1CC 772977418 582852627 /nfs/dbraw/zinc/85/26/27/582852627.db2.gz VXYVPVSBJNYEIN-ZETCQYMHSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCO[C@H](C)C1 772966778 582852629 /nfs/dbraw/zinc/85/26/29/582852629.db2.gz LXIRUAHPIOTMFL-AEJSXWLSSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@]12CCOC2 772966497 582852636 /nfs/dbraw/zinc/85/26/36/582852636.db2.gz JCTBRRXCXXWCPJ-QXEWZRGKSA-N 0 0 193.246 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cccc[n+]1[O-] 772972224 582852648 /nfs/dbraw/zinc/85/26/48/582852648.db2.gz DTHWCQOJIGNQCA-QMMMGPOBSA-N 0 0 190.202 0.072 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@]12CCOC2 772966496 582852658 /nfs/dbraw/zinc/85/26/58/582852658.db2.gz JCTBRRXCXXWCPJ-NGZCFLSTSA-N 0 0 193.246 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(CCOC)CC1 772977424 582852663 /nfs/dbraw/zinc/85/26/63/582852663.db2.gz WLDCCHJWYDAWAY-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(CC)n[nH]1 772977499 582852666 /nfs/dbraw/zinc/85/26/66/582852666.db2.gz XEEXJPMXJSGZRU-ZETCQYMHSA-N 0 0 191.234 0.724 20 30 ACEDRN C#C[C@H](C)NC(=O)c1c[nH]c(C#N)c1 772966917 582852671 /nfs/dbraw/zinc/85/26/71/582852671.db2.gz NPCLXWQYORFJNA-ZETCQYMHSA-N 0 0 187.202 0.638 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C#N)c[nH]1 772973390 582852672 /nfs/dbraw/zinc/85/26/72/582852672.db2.gz XOWKKTOTBMOQCP-ZETCQYMHSA-N 0 0 187.202 0.638 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cccc[n+]1[O-] 772972222 582852678 /nfs/dbraw/zinc/85/26/78/582852678.db2.gz DTHWCQOJIGNQCA-MRVPVSSYSA-N 0 0 190.202 0.072 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)OCC1CC1 772974316 582852681 /nfs/dbraw/zinc/85/26/81/582852681.db2.gz CWWGPKFXGNYGFZ-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@]1(C)CCCOC1 772966401 582852684 /nfs/dbraw/zinc/85/26/84/582852684.db2.gz FVJNBKJHFIDVOD-ONGXEEELSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cc(C)[nH]n1 772986931 582852686 /nfs/dbraw/zinc/85/26/86/582852686.db2.gz ZGSVAXFTPYQFPB-ZETCQYMHSA-N 0 0 191.234 0.399 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)OCC1CC1 772974315 582852715 /nfs/dbraw/zinc/85/27/15/582852715.db2.gz CWWGPKFXGNYGFZ-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc[n+]([O-])cc1 772973137 582852724 /nfs/dbraw/zinc/85/27/24/582852724.db2.gz PUFMEQOXVBSELG-MRVPVSSYSA-N 0 0 190.202 0.072 20 30 ACEDRN C#C[C@H](C)NC(=O)COCCCOC 772976195 582852728 /nfs/dbraw/zinc/85/27/28/582852728.db2.gz JRBFAIFUOCJUKF-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)CC(=O)OC 772965972 582852804 /nfs/dbraw/zinc/85/28/04/582852804.db2.gz AJFBHTUCIZFINC-YUMQZZPRSA-N 0 0 197.234 0.324 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@]1(C)CCCOC1 772966195 582852852 /nfs/dbraw/zinc/85/28/52/582852852.db2.gz FVJNBKJHFIDVOD-KOLCDFICSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C)CCOCC1 772976688 582852831 /nfs/dbraw/zinc/85/28/31/582852831.db2.gz ONIXNOQJKRUIJK-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)OCC1CC1 772974313 582852838 /nfs/dbraw/zinc/85/28/38/582852838.db2.gz CWWGPKFXGNYGFZ-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc[n+]([O-])c1 772969955 582852842 /nfs/dbraw/zinc/85/28/42/582852842.db2.gz XVFGEESUFZJSAR-MRVPVSSYSA-N 0 0 190.202 0.072 20 30 ACEDRN C#C[C@@H](C)NC(=O)COCCCOC 772976193 582852845 /nfs/dbraw/zinc/85/28/45/582852845.db2.gz JRBFAIFUOCJUKF-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C)CCOCC1 772976696 582852873 /nfs/dbraw/zinc/85/28/73/582852873.db2.gz ONIXNOQJKRUIJK-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cn1cc(C)cn1 772975434 582852874 /nfs/dbraw/zinc/85/28/74/582852874.db2.gz NWJWQNBTNHKEPQ-SECBINFHSA-N 0 0 191.234 0.329 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)NC(C)=O 772969953 582852884 /nfs/dbraw/zinc/85/28/84/582852884.db2.gz XRYOUOXXHRMFGA-SSDOTTSWSA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc[n+]([O-])cc1 772973138 582852888 /nfs/dbraw/zinc/85/28/88/582852888.db2.gz PUFMEQOXVBSELG-QMMMGPOBSA-N 0 0 190.202 0.072 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@]1(C)CCCOC1 772966194 582852890 /nfs/dbraw/zinc/85/28/90/582852890.db2.gz FVJNBKJHFIDVOD-GXSJLCMTSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(CCOC)CC1 772977429 582852893 /nfs/dbraw/zinc/85/28/93/582852893.db2.gz WLDCCHJWYDAWAY-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC1CCOCC1 772969561 582852901 /nfs/dbraw/zinc/85/29/01/582852901.db2.gz PYNSBPGRHUYMKE-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)NC(C)=O 772969954 582852906 /nfs/dbraw/zinc/85/29/06/582852906.db2.gz XRYOUOXXHRMFGA-ZETCQYMHSA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@@]12CCOC2 772966495 582852915 /nfs/dbraw/zinc/85/29/15/582852915.db2.gz JCTBRRXCXXWCPJ-IQJOONFLSA-N 0 0 193.246 0.551 20 30 ACEDRN CCc1cc(CNC(=O)CC#N)[nH]n1 772975699 582852931 /nfs/dbraw/zinc/85/29/31/582852931.db2.gz DEKMZOFEXBDCFW-UHFFFAOYSA-N 0 0 192.222 0.502 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@@]12CCOC2 772966493 582852934 /nfs/dbraw/zinc/85/29/34/582852934.db2.gz JCTBRRXCXXWCPJ-ATZCPNFKSA-N 0 0 193.246 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)CC(=O)OC 772965971 582852942 /nfs/dbraw/zinc/85/29/42/582852942.db2.gz AJFBHTUCIZFINC-SFYZADRCSA-N 0 0 197.234 0.324 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)CC(=O)OC 772965963 582852946 /nfs/dbraw/zinc/85/29/46/582852946.db2.gz AJFBHTUCIZFINC-HTQZYQBOSA-N 0 0 197.234 0.324 20 30 ACEDRN C#Cc1ccc(C(=O)N[C@H](C)C#C)nc1 772962631 582852949 /nfs/dbraw/zinc/85/29/49/582852949.db2.gz OTMFGDMNGYKSBU-SECBINFHSA-N 0 0 198.225 0.814 20 30 ACEDRN C#C[C@H](C)NC(=O)CC1CCOCC1 772969563 582852952 /nfs/dbraw/zinc/85/29/52/582852952.db2.gz PYNSBPGRHUYMKE-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnn(CC)c1 772974495 582852955 /nfs/dbraw/zinc/85/29/55/582852955.db2.gz HHVJZUIDCXLVQM-MRVPVSSYSA-N 0 0 191.234 0.655 20 30 ACEDRN C=Cn1cc(C=NN[C@H](C)CO)cn1 773059697 582853076 /nfs/dbraw/zinc/85/30/76/582853076.db2.gz VIDAUMXULQUOSL-MRVPVSSYSA-N 0 0 194.238 0.288 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1(O)CCOCC1 773307326 582853123 /nfs/dbraw/zinc/85/31/23/582853123.db2.gz QXDOSFNDVHHTIL-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN C#C[C@@H](NC(=O)NCC)[C@H]1CCCO1 773145183 582853163 /nfs/dbraw/zinc/85/31/63/582853163.db2.gz WCCVJDGZGXCDOQ-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN CC1(O)CCC(NC(=O)CC#N)CC1 773268604 582853222 /nfs/dbraw/zinc/85/32/22/582853222.db2.gz UUEIJDXWMZSPSB-UHFFFAOYSA-N 0 0 196.250 0.710 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cc(C)[nH]n1 772986930 582853239 /nfs/dbraw/zinc/85/32/39/582853239.db2.gz ZGSVAXFTPYQFPB-SSDOTTSWSA-N 0 0 191.234 0.399 20 30 ACEDRN C=C(CC)CONC(N)=CC(=O)NC 773176979 582853251 /nfs/dbraw/zinc/85/32/51/582853251.db2.gz DBOHTZNTYMILJG-UHFFFAOYSA-N 0 0 199.254 0.587 20 30 ACEDRN C#C[C@H](NC(=O)NCC)[C@@H]1CCCO1 773145181 582853259 /nfs/dbraw/zinc/85/32/59/582853259.db2.gz WCCVJDGZGXCDOQ-IUCAKERBSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)NOC1CCOCC1 773121933 582853299 /nfs/dbraw/zinc/85/32/99/582853299.db2.gz SOCNJWRNOIWZPC-UHFFFAOYSA-N 0 0 198.222 0.029 20 30 ACEDRN C#C[C@@H](NC(=O)N(C)C)[C@H]1CCCO1 773057454 582853301 /nfs/dbraw/zinc/85/33/01/582853301.db2.gz QFTMROGEQWIQGN-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](NC(=O)NCC)[C@H]1CCCO1 773145179 582853370 /nfs/dbraw/zinc/85/33/70/582853370.db2.gz WCCVJDGZGXCDOQ-DTWKUNHWSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](NC(=O)N(C)C)[C@@H]1CCCO1 773057452 582853378 /nfs/dbraw/zinc/85/33/78/582853378.db2.gz QFTMROGEQWIQGN-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCCCCNC(=O)C1(O)CCC1 773316894 582853388 /nfs/dbraw/zinc/85/33/88/582853388.db2.gz KQOUNGTUHPODMW-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#C[C@@H](NC(=O)N(C)C)[C@@H]1CCCO1 773057449 582853409 /nfs/dbraw/zinc/85/34/09/582853409.db2.gz QFTMROGEQWIQGN-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C=C[C@H](C)NC(=O)C1(O)CCOCC1 773307327 582853489 /nfs/dbraw/zinc/85/34/89/582853489.db2.gz QXDOSFNDVHHTIL-QMMMGPOBSA-N 0 0 199.250 0.219 20 30 ACEDRN COC(=O)CC(C)(C)NC(=O)CC#N 773129769 582853513 /nfs/dbraw/zinc/85/35/13/582853513.db2.gz VOWOYTMQKXZXEP-UHFFFAOYSA-N 0 0 198.222 0.358 20 30 ACEDRN C=Cn1cc(C=NOCCOC)cn1 773059575 582853538 /nfs/dbraw/zinc/85/35/38/582853538.db2.gz UKANHRAMVXUMAV-UHFFFAOYSA-N 0 0 195.222 0.981 20 30 ACEDRN CON(C)CCNC(=O)C(C)(C)C#N 773166313 582853581 /nfs/dbraw/zinc/85/35/81/582853581.db2.gz WRCNHLFZDZJONB-UHFFFAOYSA-N 0 0 199.254 0.146 20 30 ACEDRN C#C[C@@H](NC(=O)NCC)[C@@H]1CCCO1 773145176 582853622 /nfs/dbraw/zinc/85/36/22/582853622.db2.gz WCCVJDGZGXCDOQ-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN C=Cn1cc(C=NN[C@@H](C)CO)cn1 773059700 582853939 /nfs/dbraw/zinc/85/39/39/582853939.db2.gz VIDAUMXULQUOSL-QMMMGPOBSA-N 0 0 194.238 0.288 20 30 ACEDRN C#C[C@@H](NC(=O)NOC)[C@H]1CCCO1 773557848 582854198 /nfs/dbraw/zinc/85/41/98/582854198.db2.gz HOJRLMWLXZRUQR-HTQZYQBOSA-N 0 0 198.222 0.028 20 30 ACEDRN C=C(CC)COC(=O)C1(C(N)=O)CC1 773517109 582854223 /nfs/dbraw/zinc/85/42/23/582854223.db2.gz AOPISIQPYOZGNI-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN C#C[C@H](NC(=O)NOC)[C@@H]1CCCO1 773557865 582854227 /nfs/dbraw/zinc/85/42/27/582854227.db2.gz HOJRLMWLXZRUQR-YUMQZZPRSA-N 0 0 198.222 0.028 20 30 ACEDRN C#C[C@H](NC(=O)NOC)[C@H]1CCCO1 773557856 582854229 /nfs/dbraw/zinc/85/42/29/582854229.db2.gz HOJRLMWLXZRUQR-JGVFFNPUSA-N 0 0 198.222 0.028 20 30 ACEDRN N#CCC(=O)NCc1cccc(F)n1 773475385 582854341 /nfs/dbraw/zinc/85/43/41/582854341.db2.gz NWZCDTBGLXKFSY-UHFFFAOYSA-N 0 0 193.181 0.751 20 30 ACEDRN CC1(C)C[C@@H](NC(=O)CC#N)C(=O)O1 773479726 582854395 /nfs/dbraw/zinc/85/43/95/582854395.db2.gz COSPMJPCWFQELR-ZCFIWIBFSA-N 0 0 196.206 0.110 20 30 ACEDRN C[C@H]1CC(NC(=O)C2(O)CCC2)=NO1 773538215 582854406 /nfs/dbraw/zinc/85/44/06/582854406.db2.gz KLDFPMOHHIKQCD-LURJTMIESA-N 0 0 198.222 0.140 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](CO)C(C)C 773600725 582854415 /nfs/dbraw/zinc/85/44/15/582854415.db2.gz XPOZERHHXDEODL-DTWKUNHWSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CCCOC 773591287 582854562 /nfs/dbraw/zinc/85/45/62/582854562.db2.gz RRUDVZJVYIOVNU-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1CCOCC1 773591269 582854567 /nfs/dbraw/zinc/85/45/67/582854567.db2.gz QTFPWECCMYPQIW-QMMMGPOBSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC[C@H](C)OC 773591798 582854585 /nfs/dbraw/zinc/85/45/85/582854585.db2.gz BXDYAGKJSLPKGM-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN CC1(C)C[C@H](NC(=O)CC#N)C(=O)O1 773479724 582854604 /nfs/dbraw/zinc/85/46/04/582854604.db2.gz COSPMJPCWFQELR-LURJTMIESA-N 0 0 196.206 0.110 20 30 ACEDRN C/C(=C\C(=O)NCC#CCO)C1CC1 773550949 582854622 /nfs/dbraw/zinc/85/46/22/582854622.db2.gz OGCICFMVPUQAAP-CMDGGOBGSA-N 0 0 193.246 0.455 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CCCOC 773591288 582854667 /nfs/dbraw/zinc/85/46/67/582854667.db2.gz RRUDVZJVYIOVNU-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](CO)C(C)C 773600726 582854679 /nfs/dbraw/zinc/85/46/79/582854679.db2.gz XPOZERHHXDEODL-RKDXNWHRSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@@H](NC(=O)NOC)[C@@H]1CCCO1 773557861 582854681 /nfs/dbraw/zinc/85/46/81/582854681.db2.gz HOJRLMWLXZRUQR-SFYZADRCSA-N 0 0 198.222 0.028 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(C)(C)OC 773586426 582854698 /nfs/dbraw/zinc/85/46/98/582854698.db2.gz CXKAIHVJMTWOTB-QMMMGPOBSA-N 0 0 198.266 0.732 20 30 ACEDRN C=C(CC)COC(=O)CN(C)C(C)=O 773483091 582854700 /nfs/dbraw/zinc/85/47/00/582854700.db2.gz UFMIEWDNHGJMIU-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN N#CCC(=O)N1CCc2ncccc21 773432378 582854801 /nfs/dbraw/zinc/85/48/01/582854801.db2.gz GHGIKUJCKJGEME-UHFFFAOYSA-N 0 0 187.202 0.884 20 30 ACEDRN C/C(=C/C(=O)NCC#CCO)C1CC1 773550954 582854823 /nfs/dbraw/zinc/85/48/23/582854823.db2.gz OGCICFMVPUQAAP-HJWRWDBZSA-N 0 0 193.246 0.455 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1CCOCC1 773591268 582854845 /nfs/dbraw/zinc/85/48/45/582854845.db2.gz QTFPWECCMYPQIW-MRVPVSSYSA-N 0 0 196.250 0.486 20 30 ACEDRN C[C@@H]1CC(NC(=O)C2(O)CCC2)=NO1 773538221 582854856 /nfs/dbraw/zinc/85/48/56/582854856.db2.gz KLDFPMOHHIKQCD-ZCFIWIBFSA-N 0 0 198.222 0.140 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(C)(C)OC 773586423 582854869 /nfs/dbraw/zinc/85/48/69/582854869.db2.gz CXKAIHVJMTWOTB-MRVPVSSYSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CO)C1CC1 773598929 582855010 /nfs/dbraw/zinc/85/50/10/582855010.db2.gz QCPKKCAKZWFNFC-CBAPKCEASA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)NCc1ccon1 773599537 582855049 /nfs/dbraw/zinc/85/50/49/582855049.db2.gz RECCWGMERUQSPW-ZETCQYMHSA-N 0 0 193.206 0.496 20 30 ACEDRN CON=CC(=O)NCc1ccccc1 773692863 582855063 /nfs/dbraw/zinc/85/50/63/582855063.db2.gz MJMJGJRJXUNFLZ-UHFFFAOYSA-N 0 0 192.218 0.935 20 30 ACEDRN C#CCCCCC(=O)OCC(=O)NC 773627598 582855077 /nfs/dbraw/zinc/85/50/77/582855077.db2.gz MNQRMLFVEPGTQE-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN CON=CC(=O)Nc1cccc(O)c1 773689871 582855084 /nfs/dbraw/zinc/85/50/84/582855084.db2.gz HGMNPCNQBOEPQX-UHFFFAOYSA-N 0 0 194.190 0.963 20 30 ACEDRN C#C[C@H](C)NC(=O)NCc1cocn1 773599204 582855089 /nfs/dbraw/zinc/85/50/89/582855089.db2.gz SKGUNWDXERSFKX-ZETCQYMHSA-N 0 0 193.206 0.496 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC[C@H](C)OC 773591800 582855098 /nfs/dbraw/zinc/85/50/98/582855098.db2.gz BXDYAGKJSLPKGM-IUCAKERBSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCOC(C)C 773593773 582855104 /nfs/dbraw/zinc/85/51/04/582855104.db2.gz XPJQNXHAGOKYAR-SECBINFHSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](C)NC(=O)NCc1cc[nH]n1 773603244 582855123 /nfs/dbraw/zinc/85/51/23/582855123.db2.gz GRRSBZROHDULNG-ZETCQYMHSA-N 0 0 192.222 0.231 20 30 ACEDRN C#CCNC(=O)[C@H](C)c1ccccn1 773708297 582855128 /nfs/dbraw/zinc/85/51/28/582855128.db2.gz DUNFMAMCTVEZLG-SECBINFHSA-N 0 0 188.230 0.935 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCCOCC 773592171 582855133 /nfs/dbraw/zinc/85/51/33/582855133.db2.gz YZDPNWMXNQMFRS-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCOC(C)C 773593774 582855137 /nfs/dbraw/zinc/85/51/37/582855137.db2.gz XPJQNXHAGOKYAR-VIFPVBQESA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCCCOC 773598316 582855147 /nfs/dbraw/zinc/85/51/47/582855147.db2.gz OCZSXRFKQAJLSW-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](CO)C1CC1 773598927 582855173 /nfs/dbraw/zinc/85/51/73/582855173.db2.gz QCPKKCAKZWFNFC-APPZFPTMSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC[C@@H](C)OC 773591801 582855184 /nfs/dbraw/zinc/85/51/84/582855184.db2.gz BXDYAGKJSLPKGM-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN CON=CC(=O)NCc1ccccn1 773689371 582855195 /nfs/dbraw/zinc/85/51/95/582855195.db2.gz CKCXDKWSMUPBPO-UHFFFAOYSA-N 0 0 193.206 0.330 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](C)COC 773598852 582855205 /nfs/dbraw/zinc/85/52/05/582855205.db2.gz OXUWCVWDXSYFJO-IUCAKERBSA-N 0 0 198.266 0.590 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](C)COC 773598850 582855250 /nfs/dbraw/zinc/85/52/50/582855250.db2.gz OXUWCVWDXSYFJO-DTWKUNHWSA-N 0 0 198.266 0.590 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC(C)(C)O 773598226 582855266 /nfs/dbraw/zinc/85/52/66/582855266.db2.gz RWERVDYFEZCYSX-QMMMGPOBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCNC(=O)c1cc(C=O)[nH]c1C 773708033 582855287 /nfs/dbraw/zinc/85/52/87/582855287.db2.gz AMXZYHJTWCJNEA-UHFFFAOYSA-N 0 0 190.202 0.499 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCOC[C@@H]1C 773612023 582855335 /nfs/dbraw/zinc/85/53/35/582855335.db2.gz DZSQTBGGVXMOPZ-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCCCCC(=O)O[C@@H](C)C(N)=O 773643886 582855344 /nfs/dbraw/zinc/85/53/44/582855344.db2.gz NSAHOFHQGYKBMQ-QMMMGPOBSA-N 0 0 197.234 0.597 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](CO)C1CC1 773598930 582855372 /nfs/dbraw/zinc/85/53/72/582855372.db2.gz QCPKKCAKZWFNFC-IONNQARKSA-N 0 0 196.250 0.078 20 30 ACEDRN CON=CC(=O)NCc1ccncc1 773691465 582855397 /nfs/dbraw/zinc/85/53/97/582855397.db2.gz XSQBRVZCLQWXBJ-UHFFFAOYSA-N 0 0 193.206 0.330 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCc1ccon1 773599535 582855429 /nfs/dbraw/zinc/85/54/29/582855429.db2.gz RECCWGMERUQSPW-SSDOTTSWSA-N 0 0 193.206 0.496 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC[C@@H](C)OC 773591799 582855436 /nfs/dbraw/zinc/85/54/36/582855436.db2.gz BXDYAGKJSLPKGM-DTWKUNHWSA-N 0 0 198.266 0.732 20 30 ACEDRN C=C(CO)C(=O)Nc1cccc(O)c1 773690428 582855445 /nfs/dbraw/zinc/85/54/45/582855445.db2.gz OEBULFCRIWGTHB-UHFFFAOYSA-N 0 0 193.202 0.879 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](CO)C1CC1 773598931 582855464 /nfs/dbraw/zinc/85/54/64/582855464.db2.gz QCPKKCAKZWFNFC-VXNVDRBHSA-N 0 0 196.250 0.078 20 30 ACEDRN C#CCNC(=O)[C@@H](C)c1ccccn1 773709272 582855544 /nfs/dbraw/zinc/85/55/44/582855544.db2.gz DUNFMAMCTVEZLG-VIFPVBQESA-N 0 0 188.230 0.935 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC(C)(C)O 773598220 582855586 /nfs/dbraw/zinc/85/55/86/582855586.db2.gz RWERVDYFEZCYSX-MRVPVSSYSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCOC[C@@H]1C 773612021 582855591 /nfs/dbraw/zinc/85/55/91/582855591.db2.gz DZSQTBGGVXMOPZ-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCCCCC(=O)OCC(=O)OC 773635273 582855632 /nfs/dbraw/zinc/85/56/32/582855632.db2.gz LKIIIMPRPKLOPE-UHFFFAOYSA-N 0 0 198.218 0.896 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](C)COC 773598854 582855638 /nfs/dbraw/zinc/85/56/38/582855638.db2.gz OXUWCVWDXSYFJO-RKDXNWHRSA-N 0 0 198.266 0.590 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](C)COC 773598849 582855643 /nfs/dbraw/zinc/85/56/43/582855643.db2.gz OXUWCVWDXSYFJO-BDAKNGLRSA-N 0 0 198.266 0.590 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCCOCC 773592170 582855659 /nfs/dbraw/zinc/85/56/59/582855659.db2.gz YZDPNWMXNQMFRS-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCc1cc[nH]n1 773603242 582855689 /nfs/dbraw/zinc/85/56/89/582855689.db2.gz GRRSBZROHDULNG-SSDOTTSWSA-N 0 0 192.222 0.231 20 30 ACEDRN C#CCCCCC(=O)O[C@H](C)C(N)=O 773643883 582855702 /nfs/dbraw/zinc/85/57/02/582855702.db2.gz NSAHOFHQGYKBMQ-MRVPVSSYSA-N 0 0 197.234 0.597 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCc1cocn1 773599202 582855705 /nfs/dbraw/zinc/85/57/05/582855705.db2.gz SKGUNWDXERSFKX-SSDOTTSWSA-N 0 0 193.206 0.496 20 30 ACEDRN CON=CC(=O)NCc1cccnc1 773691467 582855713 /nfs/dbraw/zinc/85/57/13/582855713.db2.gz XVNKHVDIRNZZDG-UHFFFAOYSA-N 0 0 193.206 0.330 20 30 ACEDRN CON=CC(=O)Nc1c(C)n[nH]c1C 773826507 582855786 /nfs/dbraw/zinc/85/57/86/582855786.db2.gz XSMBRLPOCOQKRO-UHFFFAOYSA-N 0 0 196.210 0.597 20 30 ACEDRN C=C(CO)C(=O)N1C[C@H]2[C@@H](C1)C2(C)C 774003653 582857058 /nfs/dbraw/zinc/85/70/58/582857058.db2.gz NPYVQYMACNOFFC-DTORHVGOSA-N 0 0 195.262 0.649 20 30 ACEDRN CON=CC(=O)NC(C1CC1)C1CC1 773753852 582855840 /nfs/dbraw/zinc/85/58/40/582855840.db2.gz ZYMBWGKJQIAHEH-UHFFFAOYSA-N 0 0 196.250 0.923 20 30 ACEDRN CON=CC(=O)Nc1ccc(C)cn1 773771342 582855856 /nfs/dbraw/zinc/85/58/56/582855856.db2.gz FXURAFLHYKURPT-UHFFFAOYSA-N 0 0 193.206 0.961 20 30 ACEDRN CCn1cc(NC(=O)C=NOC)cn1 773794334 582855972 /nfs/dbraw/zinc/85/59/72/582855972.db2.gz WWWHYEOAGCAANK-UHFFFAOYSA-N 0 0 196.210 0.474 20 30 ACEDRN C#CCN(CC#N)C(=O)/C=C/C 300786572 582855974 /nfs/dbraw/zinc/85/59/74/582855974.db2.gz WOQPCZQUXWPOLK-HWKANZROSA-N 0 0 162.192 0.548 20 30 ACEDRN CON=CC(=O)N(C)Cc1ccco1 773715167 582856179 /nfs/dbraw/zinc/85/61/79/582856179.db2.gz VOHVBNKKTSRQRP-UHFFFAOYSA-N 0 0 196.206 0.870 20 30 ACEDRN C#CCN(CC#N)C(=O)CCC 300787360 582856195 /nfs/dbraw/zinc/85/61/95/582856195.db2.gz WWAXOVQLRJDLKX-UHFFFAOYSA-N 0 0 164.208 0.772 20 30 ACEDRN CON=CC(=O)Nc1ccc(O)cc1 774048557 582857360 /nfs/dbraw/zinc/85/73/60/582857360.db2.gz NUCMXLKAMTVZEN-UHFFFAOYSA-N 0 0 194.190 0.963 20 30 ACEDRN C=C(CO)C(=O)N1CCO[C@H](C)[C@H]1C 774064678 582857367 /nfs/dbraw/zinc/85/73/67/582857367.db2.gz MSRMDRBKBOUILB-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN CON=CC(=O)N(C)c1cnn(C)c1 773994461 582856713 /nfs/dbraw/zinc/85/67/13/582856713.db2.gz RFFHVCJCGKYABI-UHFFFAOYSA-N 0 0 196.210 0.015 20 30 ACEDRN C#CC(=O)N(C)CCOCCCOC 773998337 582856722 /nfs/dbraw/zinc/85/67/22/582856722.db2.gz WDCZNUNBSMRYJE-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN C#CCNC(=O)NO[C@H]1CCCCO1 774026557 582856733 /nfs/dbraw/zinc/85/67/33/582856733.db2.gz KQGDYQLDNMMURR-QMMMGPOBSA-N 0 0 198.222 0.377 20 30 ACEDRN CC1(C)OCC(NC(=O)CC#N)CO1 774019191 582856835 /nfs/dbraw/zinc/85/68/35/582856835.db2.gz ZTSIRENWZJPPCX-UHFFFAOYSA-N 0 0 198.222 0.168 20 30 ACEDRN C#CCNC(=O)NO[C@@H]1CCCCO1 774026553 582856907 /nfs/dbraw/zinc/85/69/07/582856907.db2.gz KQGDYQLDNMMURR-MRVPVSSYSA-N 0 0 198.222 0.377 20 30 ACEDRN C[C@H](C(=O)NCC#N)c1ccccn1 773894904 582856961 /nfs/dbraw/zinc/85/69/61/582856961.db2.gz RRZJIAVOFFWQIX-QMMMGPOBSA-N 0 0 189.218 0.825 20 30 ACEDRN C[C@@H](C(=O)NCC#N)c1ccccn1 773894898 582856975 /nfs/dbraw/zinc/85/69/75/582856975.db2.gz RRZJIAVOFFWQIX-MRVPVSSYSA-N 0 0 189.218 0.825 20 30 ACEDRN CON=CC(=O)N1C[C@H]2[C@@H](C1)C2(C)C 774005267 582857073 /nfs/dbraw/zinc/85/70/73/582857073.db2.gz VPLDNXBJVUBUMQ-OCAPTIKFSA-N 0 0 196.250 0.733 20 30 ACEDRN Cc1[nH]c(C=O)cc1C(=O)NCC#N 773893484 582857144 /nfs/dbraw/zinc/85/71/44/582857144.db2.gz IEKOINIPNNUKON-UHFFFAOYSA-N 0 0 191.190 0.389 20 30 ACEDRN CON=CC(=O)NCCn1cccc1 774013836 582857201 /nfs/dbraw/zinc/85/72/01/582857201.db2.gz MCMMBIIYIKGYRS-UHFFFAOYSA-N 0 0 195.222 0.237 20 30 ACEDRN CON=CC(=O)Nc1cnccc1C 773932311 582857235 /nfs/dbraw/zinc/85/72/35/582857235.db2.gz MWBGUCPUKOQBJN-UHFFFAOYSA-N 0 0 193.206 0.961 20 30 ACEDRN C=C(CO)C(=O)N1CCC2(CCC2)C1 774115917 582857296 /nfs/dbraw/zinc/85/72/96/582857296.db2.gz AFKYEDPUICWSDQ-UHFFFAOYSA-N 0 0 195.262 0.938 20 30 ACEDRN C=C(CO)C(=O)N1CCO[C@H](C)[C@@H]1C 774064676 582857426 /nfs/dbraw/zinc/85/74/26/582857426.db2.gz MSRMDRBKBOUILB-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN CON=CC(=O)Nc1ncccc1C 774325276 582858097 /nfs/dbraw/zinc/85/80/97/582858097.db2.gz WDACFSWDRANZRY-UHFFFAOYSA-N 0 0 193.206 0.961 20 30 ACEDRN C#C[C@@H](NC(=O)CC#N)[C@H]1CCCO1 775330351 582862232 /nfs/dbraw/zinc/86/22/32/582862232.db2.gz VFYOPRBWGYMPQZ-RKDXNWHRSA-N 0 0 192.218 0.197 20 30 ACEDRN C=C(CO)C(=O)N1CCO[C@@H](C)[C@@H]1C 774064677 582857785 /nfs/dbraw/zinc/85/77/85/582857785.db2.gz MSRMDRBKBOUILB-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C#CCCCNC(=O)N(C)C[C@H](C)O 774233457 582857795 /nfs/dbraw/zinc/85/77/95/582857795.db2.gz IZBJIZBDRWYADR-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN CON=CC(=O)Nc1ncccc1O 774089659 582857863 /nfs/dbraw/zinc/85/78/63/582857863.db2.gz ONUZLCKCLNGQFL-UHFFFAOYSA-N 0 0 195.178 0.358 20 30 ACEDRN C#CCCCNC(=O)N(C)C[C@@H](C)O 774233451 582857882 /nfs/dbraw/zinc/85/78/82/582857882.db2.gz IZBJIZBDRWYADR-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN CON=CC(=O)NCC1(C2CC2)CC1 774071246 582857898 /nfs/dbraw/zinc/85/78/98/582857898.db2.gz YGNDXTWZPNQLIQ-UHFFFAOYSA-N 0 0 196.250 0.925 20 30 ACEDRN C(=NOC1CCOCC1)c1ncc[nH]1 774435915 582858142 /nfs/dbraw/zinc/85/81/42/582858142.db2.gz LKIYJZHSYHOQJN-UHFFFAOYSA-N 0 0 195.222 0.939 20 30 ACEDRN CON=CC(=O)Nc1ccc(F)nc1 774434330 582858210 /nfs/dbraw/zinc/85/82/10/582858210.db2.gz DDTPKDSVSNNHDN-UHFFFAOYSA-N 0 0 197.169 0.791 20 30 ACEDRN CON=CC(=O)Nc1cccc(C)n1 774325979 582858367 /nfs/dbraw/zinc/85/83/67/582858367.db2.gz ZUJVRPDDJSGXFM-UHFFFAOYSA-N 0 0 193.206 0.961 20 30 ACEDRN CON=CC(=O)Nc1cc(C)ccn1 774323446 582858379 /nfs/dbraw/zinc/85/83/79/582858379.db2.gz MZPYXDLSCZVHSP-UHFFFAOYSA-N 0 0 193.206 0.961 20 30 ACEDRN CCOCCON=Cc1cnn(C)c1 774432607 582858401 /nfs/dbraw/zinc/85/84/01/582858401.db2.gz JULXXJFMNDKZTD-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN C(=NOC1CCOCC1)c1cc[nH]n1 774450919 582858597 /nfs/dbraw/zinc/85/85/97/582858597.db2.gz MWLKBWBWGQOILV-UHFFFAOYSA-N 0 0 195.222 0.939 20 30 ACEDRN CCOCCON=Cc1cnnn1C 774433865 582858613 /nfs/dbraw/zinc/85/86/13/582858613.db2.gz MJNYFDSBSWWHIC-UHFFFAOYSA-N 0 0 198.226 0.202 20 30 ACEDRN CON=CC(=O)Nc1ccc(F)cn1 774378597 582858620 /nfs/dbraw/zinc/85/86/20/582858620.db2.gz FGJHYDYHVIGJAY-UHFFFAOYSA-N 0 0 197.169 0.791 20 30 ACEDRN CON=CC(=O)Nc1cc(C)nn1C 774358920 582858623 /nfs/dbraw/zinc/85/86/23/582858623.db2.gz VGBLSGLNNVMWER-UHFFFAOYSA-N 0 0 196.210 0.299 20 30 ACEDRN C(=NOC1CCOCC1)c1c[nH]cn1 774457723 582858656 /nfs/dbraw/zinc/85/86/56/582858656.db2.gz MDCZTVUSHUDUDM-UHFFFAOYSA-N 0 0 195.222 0.939 20 30 ACEDRN CCOCCON=Cc1cn(C)nn1 774417862 582858705 /nfs/dbraw/zinc/85/87/05/582858705.db2.gz OISJXUSOVYRPNW-UHFFFAOYSA-N 0 0 198.226 0.202 20 30 ACEDRN C#CCNC(=O)NC[C@H](CO)CC=C 774550034 582859027 /nfs/dbraw/zinc/85/90/27/582859027.db2.gz HNNTYZUTLHAPTA-SECBINFHSA-N 0 0 196.250 0.103 20 30 ACEDRN C#CCNC(=O)NC[C@@H](CO)CC=C 774550037 582859317 /nfs/dbraw/zinc/85/93/17/582859317.db2.gz HNNTYZUTLHAPTA-VIFPVBQESA-N 0 0 196.250 0.103 20 30 ACEDRN C#CC(=O)NCC1([C@H](O)C(C)C)CC1 775901106 582864356 /nfs/dbraw/zinc/86/43/56/582864356.db2.gz ZAJKRAIYZMCYIC-SNVBAGLBSA-N 0 0 195.262 0.533 20 30 ACEDRN C=CC[N@H+](Cc1n[nH]c(=O)[n-]1)C(C)C 774558506 582859604 /nfs/dbraw/zinc/85/96/04/582859604.db2.gz KZQPVQNQBFYVCD-UHFFFAOYSA-N 0 0 196.254 0.907 20 30 ACEDRN C=CCOC(=O)[C@@H]1COCCN1CC 775002667 582860921 /nfs/dbraw/zinc/86/09/21/582860921.db2.gz RLBXAZVUMITBNW-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN C#C[C@H](C)NC(=O)CC1(O)CCCC1 775388627 582862830 /nfs/dbraw/zinc/86/28/30/582862830.db2.gz WCFPDEOFUMYZNN-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN C=CCOC(=O)[C@H]1COCCN1CC 775002663 582861838 /nfs/dbraw/zinc/86/18/38/582861838.db2.gz RLBXAZVUMITBNW-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@](C)(O)C1CC1 775384328 582862142 /nfs/dbraw/zinc/86/21/42/582862142.db2.gz VCMKGVLUCJJLSZ-GZMMTYOYSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](NC(=O)CC#N)[C@@H]1CCCO1 775330349 582862254 /nfs/dbraw/zinc/86/22/54/582862254.db2.gz VFYOPRBWGYMPQZ-IUCAKERBSA-N 0 0 192.218 0.197 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(C=O)[nH]1 775381386 582862307 /nfs/dbraw/zinc/86/23/07/582862307.db2.gz IAWSWXXPSZKPGW-SSDOTTSWSA-N 0 0 190.202 0.579 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1ccncc1 775430005 582862338 /nfs/dbraw/zinc/86/23/38/582862338.db2.gz BJEVYYLMIKKFMN-QMMMGPOBSA-N 0 0 189.218 0.647 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccnn1CC 775465148 582862372 /nfs/dbraw/zinc/86/23/72/582862372.db2.gz SRVJNYNBGWOVEH-QMMMGPOBSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(=O)OC(C)(C)C 775430177 582862414 /nfs/dbraw/zinc/86/24/14/582862414.db2.gz FDIWTWOTEWMTJP-SSDOTTSWSA-N 0 0 197.234 0.466 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@](C)(O)C1CC1 775384332 582862416 /nfs/dbraw/zinc/86/24/16/582862416.db2.gz VCMKGVLUCJJLSZ-LDYMZIIASA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@](C)(O)C1CC1 775384329 582862418 /nfs/dbraw/zinc/86/24/18/582862418.db2.gz VCMKGVLUCJJLSZ-KCJUWKMLSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](NC(=O)CC#N)[C@@H]1CCCO1 775330312 582862425 /nfs/dbraw/zinc/86/24/25/582862425.db2.gz VFYOPRBWGYMPQZ-BDAKNGLRSA-N 0 0 192.218 0.197 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCC(=O)NCC 775384957 582862428 /nfs/dbraw/zinc/86/24/28/582862428.db2.gz UDINHRRMRJFYJQ-MRVPVSSYSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C)ncn1 775385719 582862447 /nfs/dbraw/zinc/86/24/47/582862447.db2.gz KPNIDLNPXWEJQT-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C)ncn1 775385713 582862471 /nfs/dbraw/zinc/86/24/71/582862471.db2.gz KPNIDLNPXWEJQT-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN C#C[C@H](NC(=O)CC#N)[C@H]1CCCO1 775330348 582862476 /nfs/dbraw/zinc/86/24/76/582862476.db2.gz VFYOPRBWGYMPQZ-DTWKUNHWSA-N 0 0 192.218 0.197 20 30 ACEDRN C#C[C@H](C)NC(=O)C(=O)OC(C)(C)C 775430178 582862481 /nfs/dbraw/zinc/86/24/81/582862481.db2.gz FDIWTWOTEWMTJP-ZETCQYMHSA-N 0 0 197.234 0.466 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccnn1CC 775465147 582862508 /nfs/dbraw/zinc/86/25/08/582862508.db2.gz SRVJNYNBGWOVEH-MRVPVSSYSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cc(C)on1 775384782 582862542 /nfs/dbraw/zinc/86/25/42/582862542.db2.gz PFVQNVBWQZRCII-ZETCQYMHSA-N 0 0 192.218 0.663 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(C=O)[nH]1 775381389 582862571 /nfs/dbraw/zinc/86/25/71/582862571.db2.gz IAWSWXXPSZKPGW-ZETCQYMHSA-N 0 0 190.202 0.579 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC1(O)CCCC1 775388626 582862582 /nfs/dbraw/zinc/86/25/82/582862582.db2.gz WCFPDEOFUMYZNN-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN C#CCCCOC(=O)c1n[nH]nc1C 805546151 582862619 /nfs/dbraw/zinc/86/26/19/582862619.db2.gz JPOFQMRXNUMGHC-UHFFFAOYSA-N 0 0 193.206 0.683 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cc(C)on1 775384779 582862639 /nfs/dbraw/zinc/86/26/39/582862639.db2.gz PFVQNVBWQZRCII-SSDOTTSWSA-N 0 0 192.218 0.663 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@](C)(O)C1CC1 775384330 582862665 /nfs/dbraw/zinc/86/26/65/582862665.db2.gz VCMKGVLUCJJLSZ-KWQFWETISA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](C)NC(=O)CCC(=O)NCC 775384960 582862797 /nfs/dbraw/zinc/86/27/97/582862797.db2.gz UDINHRRMRJFYJQ-QMMMGPOBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1ccncc1 775429985 582862799 /nfs/dbraw/zinc/86/27/99/582862799.db2.gz BJEVYYLMIKKFMN-MRVPVSSYSA-N 0 0 189.218 0.647 20 30 ACEDRN COCC#CCONC(=O)C(C)(C)C 775682592 582863049 /nfs/dbraw/zinc/86/30/49/582863049.db2.gz ZIGTWKQGYAYNIL-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN COCC#CCON=C(N)CC1CC1 775681284 582863086 /nfs/dbraw/zinc/86/30/86/582863086.db2.gz PWDRSNZFSYNALK-UHFFFAOYSA-N 0 0 196.250 0.935 20 30 ACEDRN C#CCN1CCc2n[nH]c(=O)cc2C1 775777048 582863137 /nfs/dbraw/zinc/86/31/37/582863137.db2.gz LDLUMTVTYIHBMF-UHFFFAOYSA-N 0 0 189.218 0.174 20 30 ACEDRN N#CC1(COC(=O)c2cc[nH]n2)CC1 775850863 582863286 /nfs/dbraw/zinc/86/32/86/582863286.db2.gz NESRXVQBSYEJNX-UHFFFAOYSA-N 0 0 191.190 0.870 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1n[nH]nc1C 805546523 582863532 /nfs/dbraw/zinc/86/35/32/582863532.db2.gz IOJYBFCOUGHMEV-LURJTMIESA-N 0 0 194.194 0.572 20 30 ACEDRN CC(C)(CO)C(=O)OCC1(C#N)CC1 775855176 582863547 /nfs/dbraw/zinc/86/35/47/582863547.db2.gz NTXJPSGOVFBYDU-UHFFFAOYSA-N 0 0 197.234 0.852 20 30 ACEDRN CC#CCCOC(=O)c1n[nH]nc1C 805546561 582863554 /nfs/dbraw/zinc/86/35/54/582863554.db2.gz JCDJSGPOPMOEQT-UHFFFAOYSA-N 0 0 193.206 0.683 20 30 ACEDRN N#CC1(COC(=O)C2(O)CCC2)CC1 775853128 582863683 /nfs/dbraw/zinc/86/36/83/582863683.db2.gz KFWFQRUTYSLIAR-UHFFFAOYSA-N 0 0 195.218 0.748 20 30 ACEDRN C#CCNC(=O)Nc1ccc(F)cn1 775729153 582863776 /nfs/dbraw/zinc/86/37/76/582863776.db2.gz CPGWFKLQVFTHEC-UHFFFAOYSA-N 0 0 193.181 0.975 20 30 ACEDRN C#CCNC(=O)c1ccn(C(F)F)n1 775642396 582863806 /nfs/dbraw/zinc/86/38/06/582863806.db2.gz GTUVUCSPNRWRPF-UHFFFAOYSA-N 0 0 199.160 0.641 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1n[nH]nc1C 805546528 582863840 /nfs/dbraw/zinc/86/38/40/582863840.db2.gz IOJYBFCOUGHMEV-ZCFIWIBFSA-N 0 0 194.194 0.572 20 30 ACEDRN C#CCNC(=O)NCCCCCCO 775638802 582863849 /nfs/dbraw/zinc/86/38/49/582863849.db2.gz HZIBOHRPHJQEHY-UHFFFAOYSA-N 0 0 198.266 0.472 20 30 ACEDRN C#Cc1cccc(NC(=O)C(N)=O)c1 775530358 582863851 /nfs/dbraw/zinc/86/38/51/582863851.db2.gz XGIJKCUGSFXZIK-UHFFFAOYSA-N 0 0 188.186 0.092 20 30 ACEDRN N#CC1(COC(=O)[C@@H]2CCOC2)CC1 775855953 582864096 /nfs/dbraw/zinc/86/40/96/582864096.db2.gz WWZXXQZTRFAZJA-MRVPVSSYSA-N 0 0 195.218 0.870 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@H](C)[C@@H](OC)C1(C)C 775977570 582864134 /nfs/dbraw/zinc/86/41/34/582864134.db2.gz OMIGMZLSKOEJON-FXBDTBDDSA-N 0 0 195.262 0.795 20 30 ACEDRN N#CC1(COC(=O)[C@H](O)C2CC2)CC1 775857596 582864152 /nfs/dbraw/zinc/86/41/52/582864152.db2.gz SSRCIAYRBJQUBM-MRVPVSSYSA-N 0 0 195.218 0.604 20 30 ACEDRN C#CC(=O)NCC1([C@@H](O)C(C)C)CC1 775901097 582864178 /nfs/dbraw/zinc/86/41/78/582864178.db2.gz ZAJKRAIYZMCYIC-JTQLQIEISA-N 0 0 195.262 0.533 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@@H](C)[C@H](OC)C1(C)C 775977572 582864214 /nfs/dbraw/zinc/86/42/14/582864214.db2.gz OMIGMZLSKOEJON-QNSHHTMESA-N 0 0 195.262 0.795 20 30 ACEDRN N#CC1(COC(=O)[C@@H](O)C2CC2)CC1 775857601 582864216 /nfs/dbraw/zinc/86/42/16/582864216.db2.gz SSRCIAYRBJQUBM-QMMMGPOBSA-N 0 0 195.218 0.604 20 30 ACEDRN N#CC1(COC(=O)C2CC(=O)C2)CC1 775879306 582864220 /nfs/dbraw/zinc/86/42/20/582864220.db2.gz YXISXJJEHXRIGR-UHFFFAOYSA-N 0 0 193.202 0.812 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@H](C)[C@H](OC)C1(C)C 775977573 582864574 /nfs/dbraw/zinc/86/45/74/582864574.db2.gz OMIGMZLSKOEJON-SFGNSQDASA-N 0 0 195.262 0.795 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@@H](C)[C@@H](OC)C1(C)C 775977575 582864667 /nfs/dbraw/zinc/86/46/67/582864667.db2.gz OMIGMZLSKOEJON-SZEHBUNVSA-N 0 0 195.262 0.795 20 30 ACEDRN N#CC1(COC(=O)[C@H]2CCOC2)CC1 775855955 582864721 /nfs/dbraw/zinc/86/47/21/582864721.db2.gz WWZXXQZTRFAZJA-QMMMGPOBSA-N 0 0 195.218 0.870 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCC(=O)OC 776268184 582865087 /nfs/dbraw/zinc/86/50/87/582865087.db2.gz BKVAGQDGXWYOSN-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCCCOC(=O)Cc1cc[nH]n1 776305530 582865095 /nfs/dbraw/zinc/86/50/95/582865095.db2.gz AJIFBMRXQZEEKY-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCCOCC1 776263180 582865098 /nfs/dbraw/zinc/86/50/98/582865098.db2.gz BSGYFTNECCSIGB-SECBINFHSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCNC(=O)N1CCC[C@]1(C)CO 776303481 582865102 /nfs/dbraw/zinc/86/51/02/582865102.db2.gz IXNDLHVCGYFILF-SNVBAGLBSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCCOCC1 776263181 582865183 /nfs/dbraw/zinc/86/51/83/582865183.db2.gz BSGYFTNECCSIGB-VIFPVBQESA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@]1(C)CO 776303480 582865186 /nfs/dbraw/zinc/86/51/86/582865186.db2.gz IXNDLHVCGYFILF-JTQLQIEISA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCN(CC#N)C(=O)c1cn[nH]c1 300843211 582865217 /nfs/dbraw/zinc/86/52/17/582865217.db2.gz KELLFPOYFRSKSX-UHFFFAOYSA-N 0 0 188.190 0.009 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCC(=O)OC 776268179 582865222 /nfs/dbraw/zinc/86/52/22/582865222.db2.gz BKVAGQDGXWYOSN-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCN(CC#CC)C(=O)NOCC 776210437 582865432 /nfs/dbraw/zinc/86/54/32/582865432.db2.gz OQSDDOQGMNOWSJ-UHFFFAOYSA-N 0 0 194.234 0.606 20 30 ACEDRN CON=Cc1cccn1CC(=O)OC 776186639 582865467 /nfs/dbraw/zinc/86/54/67/582865467.db2.gz XANNNTNDTUIRRL-UHFFFAOYSA-N 0 0 196.206 0.641 20 30 ACEDRN CONC(=O)c1cc(O)cc(C#N)c1 776327374 582865521 /nfs/dbraw/zinc/86/55/21/582865521.db2.gz KAUKJHHREDQGDD-UHFFFAOYSA-N 0 0 192.174 0.555 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)CCOC 776477405 582865871 /nfs/dbraw/zinc/86/58/71/582865871.db2.gz MWIUXTPMXSELHF-IUCAKERBSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)CCOC 776477406 582866005 /nfs/dbraw/zinc/86/60/05/582866005.db2.gz MWIUXTPMXSELHF-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCN(CC#N)C(=O)COC(C)C 300850378 582866016 /nfs/dbraw/zinc/86/60/16/582866016.db2.gz LQGXORXEKILONI-UHFFFAOYSA-N 0 0 194.234 0.397 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C)CCOC 776477403 582866028 /nfs/dbraw/zinc/86/60/28/582866028.db2.gz MWIUXTPMXSELHF-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](NCc1cn(C)nn1)C(C)C 300851143 582866122 /nfs/dbraw/zinc/86/61/22/582866122.db2.gz FGSPPEKZPODQDL-SNVBAGLBSA-N 0 0 192.266 0.563 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)CCOC 776477404 582866161 /nfs/dbraw/zinc/86/61/61/582866161.db2.gz MWIUXTPMXSELHF-DTWKUNHWSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCNC(=O)Nc1ccnc(C)n1 776496172 582866252 /nfs/dbraw/zinc/86/62/52/582866252.db2.gz RZTNZRYOLFSECT-UHFFFAOYSA-N 0 0 190.206 0.540 20 30 ACEDRN CC(C)N(CCC#N)Cn1cnnc1 776757297 582866472 /nfs/dbraw/zinc/86/64/72/582866472.db2.gz MSUGTXRATPOALE-UHFFFAOYSA-N 0 0 193.254 0.860 20 30 ACEDRN C#CCNC(=O)N1C[C@H](C)O[C@H](C)C1 776744706 582866584 /nfs/dbraw/zinc/86/65/84/582866584.db2.gz NXQYLNJTWGGBLD-DTORHVGOSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCOCCC(=O)N(CC)OCC 831471822 583073425 /nfs/dbraw/zinc/07/34/25/583073425.db2.gz QZBYHKNNEUZCMB-UHFFFAOYSA-N 0 0 199.250 0.826 20 30 ACEDRN C#C[C@H](NC(=O)CCOC)C(C)C 300913518 582867020 /nfs/dbraw/zinc/86/70/20/582867020.db2.gz MBBGDNWILLMQEA-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCNC(=O)Cc1ccncc1C 776645342 582867115 /nfs/dbraw/zinc/86/71/15/582867115.db2.gz MRVMYBZVNZMXDG-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN C[C@](O)(C(=O)OCCCC#N)C1CC1 805575511 582867315 /nfs/dbraw/zinc/86/73/15/582867315.db2.gz AGZVFOFNQWWHOM-SNVBAGLBSA-N 0 0 197.234 0.994 20 30 ACEDRN O=c1ccccn1N=C[C@H]1CCOC1 776791739 582867432 /nfs/dbraw/zinc/86/74/32/582867432.db2.gz LADUMAJHUTVSEJ-SECBINFHSA-N 0 0 192.218 0.719 20 30 ACEDRN O=c1ccccn1N=C[C@@H]1CCOC1 776791741 582867464 /nfs/dbraw/zinc/86/74/64/582867464.db2.gz LADUMAJHUTVSEJ-VIFPVBQESA-N 0 0 192.218 0.719 20 30 ACEDRN C[C@@](O)(C(=O)OCCCC#N)C1CC1 805575510 582867503 /nfs/dbraw/zinc/86/75/03/582867503.db2.gz AGZVFOFNQWWHOM-JTQLQIEISA-N 0 0 197.234 0.994 20 30 ACEDRN O=c1ccccn1N=Cc1cc[nH]n1 776791379 582867505 /nfs/dbraw/zinc/86/75/05/582867505.db2.gz IVCXEMJOMCDNBL-UHFFFAOYSA-N 0 0 188.190 0.454 20 30 ACEDRN C=CCNC(=O)CNC(=O)/C(C)=C/C 777515599 582867609 /nfs/dbraw/zinc/86/76/09/582867609.db2.gz LKSWPTWURJVERZ-VMPITWQZSA-N 0 0 196.250 0.371 20 30 ACEDRN C=CCNC(=O)CNC(=O)/C(C)=C\C 777515602 582867688 /nfs/dbraw/zinc/86/76/88/582867688.db2.gz LKSWPTWURJVERZ-YVMONPNESA-N 0 0 196.250 0.371 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CCC=CO1 777859041 582868127 /nfs/dbraw/zinc/86/81/27/582868127.db2.gz FAHKTCJMWAVNOF-IUCAKERBSA-N 0 0 194.234 0.955 20 30 ACEDRN C#CCNC(=O)c1c[nH]cc(C)c1=O 777791866 582868265 /nfs/dbraw/zinc/86/82/65/582868265.db2.gz SVKLFEKJYAWNHV-UHFFFAOYSA-N 0 0 190.202 0.046 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CCC=CO1 777859040 582868266 /nfs/dbraw/zinc/86/82/66/582868266.db2.gz FAHKTCJMWAVNOF-DTWKUNHWSA-N 0 0 194.234 0.955 20 30 ACEDRN C=CCCC(=O)Nn1ccccc1=O 777785046 582868286 /nfs/dbraw/zinc/86/82/86/582868286.db2.gz XCXHJLOAZJAHLL-UHFFFAOYSA-N 0 0 192.218 0.885 20 30 ACEDRN CCONC(=O)c1ccc(C#N)cn1 224048007 582868314 /nfs/dbraw/zinc/86/83/14/582868314.db2.gz VKMVXQXMUQYOHU-UHFFFAOYSA-N 0 0 191.190 0.635 20 30 ACEDRN C#CCNC(=O)c1ccc2cccnn12 777790892 582868330 /nfs/dbraw/zinc/86/83/30/582868330.db2.gz KEGZGKFTNJSQMO-UHFFFAOYSA-N 0 0 199.213 0.697 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCC=CO1 777859039 582868337 /nfs/dbraw/zinc/86/83/37/582868337.db2.gz FAHKTCJMWAVNOF-BDAKNGLRSA-N 0 0 194.234 0.955 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCC=CO1 777859042 582868422 /nfs/dbraw/zinc/86/84/22/582868422.db2.gz FAHKTCJMWAVNOF-RKDXNWHRSA-N 0 0 194.234 0.955 20 30 ACEDRN COC[C@H](C)NN=Cc1cncn1C 777902175 582868539 /nfs/dbraw/zinc/86/85/39/582868539.db2.gz IFEBSHMBUBBSRZ-QMMMGPOBSA-N 0 0 196.254 0.379 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H]1CCO 777910264 582868576 /nfs/dbraw/zinc/86/85/76/582868576.db2.gz GFOBUNKKTMAHFY-VIFPVBQESA-N 0 0 196.250 0.176 20 30 ACEDRN O=C1NCCCN1N=Cc1c[nH]cn1 777899272 582868584 /nfs/dbraw/zinc/86/85/84/582868584.db2.gz ZKRSZDJCHKGUIJ-UHFFFAOYSA-N 0 0 193.210 0.159 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@@H](O)C1(C)C 777914364 582868667 /nfs/dbraw/zinc/86/86/67/582868667.db2.gz DDEKEOGXLREYLB-HTQZYQBOSA-N 0 0 196.250 0.078 20 30 ACEDRN COC[C@@H](C)NN=Cc1cncn1C 777902174 582868695 /nfs/dbraw/zinc/86/86/95/582868695.db2.gz IFEBSHMBUBBSRZ-MRVPVSSYSA-N 0 0 196.254 0.379 20 30 ACEDRN COC[C@H](C)NN=Cc1nc[nH]c1C 777901083 582868706 /nfs/dbraw/zinc/86/87/06/582868706.db2.gz HVWTXZXUKKDFAY-ZETCQYMHSA-N 0 0 196.254 0.677 20 30 ACEDRN COC[C@@H](C)NN=Cc1cccn1C 777904126 582868719 /nfs/dbraw/zinc/86/87/19/582868719.db2.gz ZBTIZCCIMQZIPI-SECBINFHSA-N 0 0 195.266 0.984 20 30 ACEDRN O=C1NCCCN1N=Cc1ccc[nH]1 777898133 582868758 /nfs/dbraw/zinc/86/87/58/582868758.db2.gz HYRZHQSOWIDMLG-UHFFFAOYSA-N 0 0 192.222 0.764 20 30 ACEDRN C#CCNC(=O)N[C@H]1C[C@H](O)C1(C)C 777914367 582868764 /nfs/dbraw/zinc/86/87/64/582868764.db2.gz DDEKEOGXLREYLB-YUMQZZPRSA-N 0 0 196.250 0.078 20 30 ACEDRN COC[C@H](C)NN=C1C[C@@H](C)N(C)C1 777901096 582868816 /nfs/dbraw/zinc/86/88/16/582868816.db2.gz IPHUJPHFTMGITQ-DTWKUNHWSA-N 0 0 199.298 0.691 20 30 ACEDRN COC[C@@H](C)NN=Cc1cnn(C)c1 777901109 582868868 /nfs/dbraw/zinc/86/88/68/582868868.db2.gz AGKZCMFVLHAYNN-MRVPVSSYSA-N 0 0 196.254 0.379 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@H](O)C1(C)C 777914366 582868869 /nfs/dbraw/zinc/86/88/69/582868869.db2.gz DDEKEOGXLREYLB-SFYZADRCSA-N 0 0 196.250 0.078 20 30 ACEDRN C[C@H]1NC(=O)N(CC2(C#N)CC2)C1=O 777916985 582868882 /nfs/dbraw/zinc/86/88/82/582868882.db2.gz GUUROONSSKFPCG-ZCFIWIBFSA-N 0 0 193.206 0.230 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H]1CCO 777910263 582868918 /nfs/dbraw/zinc/86/89/18/582868918.db2.gz GFOBUNKKTMAHFY-SECBINFHSA-N 0 0 196.250 0.176 20 30 ACEDRN COC[C@@H](C)NN=Cc1ccn(C)c1 777902775 582868919 /nfs/dbraw/zinc/86/89/19/582868919.db2.gz USNCRSIWMNUTRR-SECBINFHSA-N 0 0 195.266 0.984 20 30 ACEDRN COC[C@H](C)NN=Cc1cnn(C)c1 777901110 582868920 /nfs/dbraw/zinc/86/89/20/582868920.db2.gz AGKZCMFVLHAYNN-QMMMGPOBSA-N 0 0 196.254 0.379 20 30 ACEDRN COC[C@H](C)NN=Cc1ccn(C)c1 777902776 582868926 /nfs/dbraw/zinc/86/89/26/582868926.db2.gz USNCRSIWMNUTRR-VIFPVBQESA-N 0 0 195.266 0.984 20 30 ACEDRN C=C(C)CN(C)C(=O)C1=COCCO1 778123303 582868945 /nfs/dbraw/zinc/86/89/45/582868945.db2.gz SMKCUDHOWFNRGS-UHFFFAOYSA-N 0 0 197.234 0.909 20 30 ACEDRN O=C1NCCCN1N=Cc1cc[nH]c1 777896972 582868946 /nfs/dbraw/zinc/86/89/46/582868946.db2.gz IAEODYFDOYPSOM-UHFFFAOYSA-N 0 0 192.222 0.764 20 30 ACEDRN COC[C@@H](C)NN=C1C[C@@H](C)N(C)C1 777901098 582868947 /nfs/dbraw/zinc/86/89/47/582868947.db2.gz IPHUJPHFTMGITQ-RKDXNWHRSA-N 0 0 199.298 0.691 20 30 ACEDRN O=C1NCCCN1N=Cc1ncc[nH]1 777903025 582868950 /nfs/dbraw/zinc/86/89/50/582868950.db2.gz RSMOMVHDYOINPJ-UHFFFAOYSA-N 0 0 193.210 0.159 20 30 ACEDRN C=C(C)CN(C)Cn1ncn(C)c1=O 777959558 582869038 /nfs/dbraw/zinc/86/90/38/582869038.db2.gz PYERASHDNZHEFP-UHFFFAOYSA-N 0 0 196.254 0.047 20 30 ACEDRN COC[C@@H](C)NN=C1C[C@H](C)N(C)C1 777901095 582869047 /nfs/dbraw/zinc/86/90/47/582869047.db2.gz IPHUJPHFTMGITQ-BDAKNGLRSA-N 0 0 199.298 0.691 20 30 ACEDRN O=C1NCCCN1N=C[C@H]1CCOC1 777896553 582869132 /nfs/dbraw/zinc/86/91/32/582869132.db2.gz DEVVAWNIQGPPEF-MRVPVSSYSA-N 0 0 197.238 0.424 20 30 ACEDRN C[C@@H]1NC(=O)N(CC2(C#N)CC2)C1=O 777916984 582869164 /nfs/dbraw/zinc/86/91/64/582869164.db2.gz GUUROONSSKFPCG-LURJTMIESA-N 0 0 193.206 0.230 20 30 ACEDRN O=C1NCCCN1N=C[C@@H]1CCOC1 777896559 582869171 /nfs/dbraw/zinc/86/91/71/582869171.db2.gz DEVVAWNIQGPPEF-QMMMGPOBSA-N 0 0 197.238 0.424 20 30 ACEDRN COC[C@H](C)NN=C1C[C@H](C)N(C)C1 777901097 582869215 /nfs/dbraw/zinc/86/92/15/582869215.db2.gz IPHUJPHFTMGITQ-IUCAKERBSA-N 0 0 199.298 0.691 20 30 ACEDRN COC[C@@H](C)NN=Cc1nc[nH]c1C 777901082 582869238 /nfs/dbraw/zinc/86/92/38/582869238.db2.gz HVWTXZXUKKDFAY-SSDOTTSWSA-N 0 0 196.254 0.677 20 30 ACEDRN C=CCN(C)Cc1nonc1C 778165793 582869264 /nfs/dbraw/zinc/86/92/64/582869264.db2.gz RFEZDLACPXKDTK-UHFFFAOYSA-N 0 0 167.212 0.996 20 30 ACEDRN COC[C@H](C)NN=Cc1cccn1C 777904128 582869271 /nfs/dbraw/zinc/86/92/71/582869271.db2.gz ZBTIZCCIMQZIPI-VIFPVBQESA-N 0 0 195.266 0.984 20 30 ACEDRN C#CCNC(=O)N[C@H]1C[C@@H](O)C1(C)C 777914365 582869293 /nfs/dbraw/zinc/86/92/93/582869293.db2.gz DDEKEOGXLREYLB-JGVFFNPUSA-N 0 0 196.250 0.078 20 30 ACEDRN C=CCN(C)C(=O)C(=O)OC(C)(C)C 778250821 582869656 /nfs/dbraw/zinc/86/96/56/582869656.db2.gz RYCOEOWGHJSHGA-UHFFFAOYSA-N 0 0 199.250 0.973 20 30 ACEDRN C#CCN1CCN(CC)C(=O)C1(C)C 778241819 582869819 /nfs/dbraw/zinc/86/98/19/582869819.db2.gz RCDLOGQAMXBMMY-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN C#CCN1CCN(CC)C(=O)[C@@H]1CC 778417387 582870081 /nfs/dbraw/zinc/87/00/81/582870081.db2.gz OJDDQJXXUJUJRI-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN CONC(=O)c1cccc(F)c1C#N 778409674 582870088 /nfs/dbraw/zinc/87/00/88/582870088.db2.gz IOLXJCAOXBXSNU-UHFFFAOYSA-N 0 0 194.165 0.989 20 30 ACEDRN C#CCN1CCN(CC)C(=O)[C@H]1CC 778417388 582870304 /nfs/dbraw/zinc/87/03/04/582870304.db2.gz OJDDQJXXUJUJRI-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN N#CCCCOC(=O)c1ccncn1 778455289 582870575 /nfs/dbraw/zinc/87/05/75/582870575.db2.gz WQYWRVUQSOKDKN-UHFFFAOYSA-N 0 0 191.190 0.937 20 30 ACEDRN N#CC1(COC(=O)c2cn[nH]n2)CC1 805607392 582870646 /nfs/dbraw/zinc/87/06/46/582870646.db2.gz JWIOMHVRHYUPDF-UHFFFAOYSA-N 0 0 192.178 0.265 20 30 ACEDRN N#CCCCCOC(=O)c1cn[nH]n1 805607991 582870696 /nfs/dbraw/zinc/87/06/96/582870696.db2.gz VUFPNAOFQPAACY-UHFFFAOYSA-N 0 0 194.194 0.655 20 30 ACEDRN CC#CCNC(=O)N[C@@H](CO)C1CC1 778716201 582870764 /nfs/dbraw/zinc/87/07/64/582870764.db2.gz VDJPMQXQBURSDO-VIFPVBQESA-N 0 0 196.250 0.080 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H](CO)C1CC1 778699890 582870773 /nfs/dbraw/zinc/87/07/73/582870773.db2.gz CXFUGGYLAXDECU-IONNQARKSA-N 0 0 198.266 0.631 20 30 ACEDRN CC(C)OCCNN=Cc1ncc[nH]1 778550261 582870881 /nfs/dbraw/zinc/87/08/81/582870881.db2.gz LTTQMKJSIMQBJW-UHFFFAOYSA-N 0 0 196.254 0.758 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H](CO)C1CC1 778699889 582870895 /nfs/dbraw/zinc/87/08/95/582870895.db2.gz CXFUGGYLAXDECU-CBAPKCEASA-N 0 0 198.266 0.631 20 30 ACEDRN CC(C)OCCNN=Cc1cc[nH]n1 778553355 582870899 /nfs/dbraw/zinc/87/08/99/582870899.db2.gz DWNSFXMKTLJTTD-UHFFFAOYSA-N 0 0 196.254 0.758 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@@H](CO)C1CC1 778699888 582870924 /nfs/dbraw/zinc/87/09/24/582870924.db2.gz CXFUGGYLAXDECU-APPZFPTMSA-N 0 0 198.266 0.631 20 30 ACEDRN C#CCNC(=O)C1(CC)CCOCC1 778542797 582870941 /nfs/dbraw/zinc/87/09/41/582870941.db2.gz XZADEPCHKWIILB-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)N[C@H](CO)C1CC1 778716198 582871070 /nfs/dbraw/zinc/87/10/70/582871070.db2.gz VDJPMQXQBURSDO-SECBINFHSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCN(CC)C(=O)C1(COC)CC1 778647357 582871157 /nfs/dbraw/zinc/87/11/57/582871157.db2.gz URBFXOIOAKZKFQ-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN CC(C)(C(=O)OCC#N)N1CCCC1 805610766 582871166 /nfs/dbraw/zinc/87/11/66/582871166.db2.gz OHXFFOTWGQFYOB-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@H](CO)C1CC1 778699891 582871189 /nfs/dbraw/zinc/87/11/89/582871189.db2.gz CXFUGGYLAXDECU-VXNVDRBHSA-N 0 0 198.266 0.631 20 30 ACEDRN CC[C@@H](CO)C(=O)NCC(C)(C)C#N 779833504 582876011 /nfs/dbraw/zinc/87/60/11/582876011.db2.gz CJZOSPCRAPRQRA-QMMMGPOBSA-N 0 0 198.266 0.671 20 30 ACEDRN C#CCCCNC(=O)C1(COC)CC1 778809167 582871381 /nfs/dbraw/zinc/87/13/81/582871381.db2.gz LLZSQNKSAIHKIF-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C=C(C)CNC(=O)c1ccc[n+]([O-])c1 779069317 582871451 /nfs/dbraw/zinc/87/14/51/582871451.db2.gz OYAQWJBXDIJLTA-UHFFFAOYSA-N 0 0 192.218 0.626 20 30 ACEDRN N#CCCNC(=O)CN1CC=CCC1 778968373 582871485 /nfs/dbraw/zinc/87/14/85/582871485.db2.gz ZQYXKCHTGWVERD-UHFFFAOYSA-N 0 0 193.250 0.278 20 30 ACEDRN C=C(C)COC(=O)CN1CCOCC1 778851486 582871706 /nfs/dbraw/zinc/87/17/06/582871706.db2.gz STUIBTQGBQJVOT-UHFFFAOYSA-N 0 0 199.250 0.438 20 30 ACEDRN C#CCOCCC(=O)N1CC=CCC1 778994903 582871758 /nfs/dbraw/zinc/87/17/58/582871758.db2.gz KEMMNPDSXQCSGI-UHFFFAOYSA-N 0 0 193.246 0.815 20 30 ACEDRN C=C(C)CNC(=O)C1(O)CCOCC1 779129780 582871853 /nfs/dbraw/zinc/87/18/53/582871853.db2.gz COUYXUBBSYZRQW-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C=C(C)CNC(=O)c1cc[n+]([O-])cc1 779069687 582872048 /nfs/dbraw/zinc/87/20/48/582872048.db2.gz ZBRBOBPDWVYVQW-UHFFFAOYSA-N 0 0 192.218 0.626 20 30 ACEDRN C=C(C)CNC(=O)c1cccc[n+]1[O-] 779069680 582872307 /nfs/dbraw/zinc/87/23/07/582872307.db2.gz YYPQEELEXTXAJQ-UHFFFAOYSA-N 0 0 192.218 0.626 20 30 ACEDRN C#CC(=O)NCc1ccncc1CC 779002731 582872336 /nfs/dbraw/zinc/87/23/36/582872336.db2.gz NFTMITSZUUGNQO-UHFFFAOYSA-N 0 0 188.230 0.893 20 30 ACEDRN CC(=O)N[C@@H](C(=O)OCC#N)C(C)C 779379180 582872582 /nfs/dbraw/zinc/87/25/82/582872582.db2.gz YERHLJXRNXASJH-MRVPVSSYSA-N 0 0 198.222 0.214 20 30 ACEDRN C#CC(=O)N1CCC[C@](CC)(CO)C1 779307328 582872603 /nfs/dbraw/zinc/87/26/03/582872603.db2.gz JCDKKNOUWHPHGP-NSHDSACASA-N 0 0 195.262 0.631 20 30 ACEDRN CC(=O)N[C@H](C(=O)OCC#N)C(C)C 779379193 582872701 /nfs/dbraw/zinc/87/27/01/582872701.db2.gz YERHLJXRNXASJH-QMMMGPOBSA-N 0 0 198.222 0.214 20 30 ACEDRN C#CCNC(=O)c1ccc2cc[nH]c2n1 779379986 582872807 /nfs/dbraw/zinc/87/28/07/582872807.db2.gz LLLMGOUINVFEFL-UHFFFAOYSA-N 0 0 199.213 0.926 20 30 ACEDRN C=CCCC(=O)NN1CCCNC1=O 779372281 582872875 /nfs/dbraw/zinc/87/28/75/582872875.db2.gz FDTSKSZYNKBBSP-UHFFFAOYSA-N 0 0 197.238 0.399 20 30 ACEDRN C#CC(=O)N1CCC[C@@](CC)(CO)C1 779307327 582872965 /nfs/dbraw/zinc/87/29/65/582872965.db2.gz JCDKKNOUWHPHGP-LLVKDONJSA-N 0 0 195.262 0.631 20 30 ACEDRN C#CCNC(=O)N1CC[C@@](O)(CC)C1 779511500 582873299 /nfs/dbraw/zinc/87/32/99/582873299.db2.gz RSYSQOGJCHCXBC-JTQLQIEISA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCN1CC[N@@H+](C[C@H](C)O)C[C@@H]1C 779475158 582873370 /nfs/dbraw/zinc/87/33/70/582873370.db2.gz JWIAUJAERQJVML-QWRGUYRKSA-N 0 0 196.294 0.007 20 30 ACEDRN C#CCN1CC[N@@H+](C[C@@H](C)O)C[C@H]1C 779475155 582873511 /nfs/dbraw/zinc/87/35/11/582873511.db2.gz JWIAUJAERQJVML-GHMZBOCLSA-N 0 0 196.294 0.007 20 30 ACEDRN CC(=NN[C@H]1CCOC1)[C@@H]1CCOC1 788447212 582873606 /nfs/dbraw/zinc/87/36/06/582873606.db2.gz QMBMRYSKJGVBLM-ZJUUUORDSA-N 0 0 198.266 0.777 20 30 ACEDRN C#CCNC(=O)N1CC[C@](O)(CC)C1 779511505 582873639 /nfs/dbraw/zinc/87/36/39/582873639.db2.gz RSYSQOGJCHCXBC-SNVBAGLBSA-N 0 0 196.250 0.176 20 30 ACEDRN CC(=NN[C@@H]1CCOC1)[C@@H]1CCOC1 788447205 582873695 /nfs/dbraw/zinc/87/36/95/582873695.db2.gz QMBMRYSKJGVBLM-NXEZZACHSA-N 0 0 198.266 0.777 20 30 ACEDRN CC(=NN[C@H]1CCOC1)[C@H]1CCOC1 788447208 582873727 /nfs/dbraw/zinc/87/37/27/582873727.db2.gz QMBMRYSKJGVBLM-UWVGGRQHSA-N 0 0 198.266 0.777 20 30 ACEDRN Cn1cccc1C=NN[C@H]1CCOC1 788445728 582873816 /nfs/dbraw/zinc/87/38/16/582873816.db2.gz HYGMJOFJKKPUEL-VIFPVBQESA-N 0 0 193.250 0.738 20 30 ACEDRN C#CCN1CC[N@@H+](C[C@H](C)O)C[C@H]1C 779475157 582873840 /nfs/dbraw/zinc/87/38/40/582873840.db2.gz JWIAUJAERQJVML-MNOVXSKESA-N 0 0 196.294 0.007 20 30 ACEDRN CC(=NN[C@@H]1CCOC1)[C@H]1CCOC1 788447210 582873905 /nfs/dbraw/zinc/87/39/05/582873905.db2.gz QMBMRYSKJGVBLM-VHSXEESVSA-N 0 0 198.266 0.777 20 30 ACEDRN Cn1cccc1C=NN[C@@H]1CCOC1 788445727 582873908 /nfs/dbraw/zinc/87/39/08/582873908.db2.gz HYGMJOFJKKPUEL-SECBINFHSA-N 0 0 193.250 0.738 20 30 ACEDRN C#CCN1CC[N@@H+](C[C@@H](C)O)C[C@@H]1C 779475160 582873935 /nfs/dbraw/zinc/87/39/35/582873935.db2.gz JWIAUJAERQJVML-WDEREUQCSA-N 0 0 196.294 0.007 20 30 ACEDRN CC[C@@H](CO)C(=O)N(CC#N)C1CC1 779749540 582874141 /nfs/dbraw/zinc/87/41/41/582874141.db2.gz SNCLWOPENYEALU-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](CO)C(=O)NC1(C#N)CCC1 779610639 582874149 /nfs/dbraw/zinc/87/41/49/582874149.db2.gz IZJBOHYAKKFOIG-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](CO)C(=O)N(C)C[C@@H](C)C#N 779748558 582874178 /nfs/dbraw/zinc/87/41/78/582874178.db2.gz QSCSMVFSKACXMJ-IUCAKERBSA-N 0 0 198.266 0.623 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H](CC)CO 779755851 582874200 /nfs/dbraw/zinc/87/42/00/582874200.db2.gz TXDPWCUFQRUUCA-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](CO)C(=O)N(C)C[C@@H](C)C#N 779748557 582874208 /nfs/dbraw/zinc/87/42/08/582874208.db2.gz QSCSMVFSKACXMJ-DTWKUNHWSA-N 0 0 198.266 0.623 20 30 ACEDRN CC[C@H](CO)C(=O)N(CC#N)C1CC1 779749539 582874209 /nfs/dbraw/zinc/87/42/09/582874209.db2.gz SNCLWOPENYEALU-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](CO)C(=O)N(C)[C@H](C)CC#N 779623402 582874217 /nfs/dbraw/zinc/87/42/17/582874217.db2.gz MVTVFBCSFGHRNE-RKDXNWHRSA-N 0 0 198.266 0.765 20 30 ACEDRN C#CCNC(=O)NCC1(OC)CCC1 779726939 582874272 /nfs/dbraw/zinc/87/42/72/582874272.db2.gz HZXFTKDXZSADAT-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@@H](CC)CO 779755850 582874280 /nfs/dbraw/zinc/87/42/80/582874280.db2.gz TXDPWCUFQRUUCA-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H](CC)CO 779755852 582874281 /nfs/dbraw/zinc/87/42/81/582874281.db2.gz TXDPWCUFQRUUCA-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)OC(C)=O 779843548 582875843 /nfs/dbraw/zinc/87/58/43/582875843.db2.gz HDLONXBUQNHQPQ-SSDOTTSWSA-N 0 0 197.234 0.466 20 30 ACEDRN CC[C@@H](CO)C(=O)NCCCCC#N 779765872 582874295 /nfs/dbraw/zinc/87/42/95/582874295.db2.gz IXYOFNRDDIRGBN-VIFPVBQESA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@H](CO)C(=O)NCCCCC#N 779765860 582874339 /nfs/dbraw/zinc/87/43/39/582874339.db2.gz IXYOFNRDDIRGBN-SECBINFHSA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@H](CO)C(=O)N(C)C[C@H](C)C#N 779748559 582874440 /nfs/dbraw/zinc/87/44/40/582874440.db2.gz QSCSMVFSKACXMJ-RKDXNWHRSA-N 0 0 198.266 0.623 20 30 ACEDRN CC[C@@H](CO)C(=O)N(C)C[C@H](C)C#N 779748556 582874460 /nfs/dbraw/zinc/87/44/60/582874460.db2.gz QSCSMVFSKACXMJ-BDAKNGLRSA-N 0 0 198.266 0.623 20 30 ACEDRN CC(=O)OC(C)(C)C(=O)N(C)CC#N 779620454 582874465 /nfs/dbraw/zinc/87/44/65/582874465.db2.gz SVOWGXPTMRHMAP-UHFFFAOYSA-N 0 0 198.222 0.310 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@@](C)(C#N)CC 779754891 582874476 /nfs/dbraw/zinc/87/44/76/582874476.db2.gz PCOORAPIMDWHBG-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@@](C)(C#N)CC 779754889 582874492 /nfs/dbraw/zinc/87/44/92/582874492.db2.gz PCOORAPIMDWHBG-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CO)C(=O)N(C)[C@@H](C)CC#N 779623400 582874516 /nfs/dbraw/zinc/87/45/16/582874516.db2.gz MVTVFBCSFGHRNE-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@](C)(C#N)CC 779754892 582874519 /nfs/dbraw/zinc/87/45/19/582874519.db2.gz PCOORAPIMDWHBG-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CO)C(=O)N(C)[C@H](C)CC#N 779623396 582874535 /nfs/dbraw/zinc/87/45/35/582874535.db2.gz MVTVFBCSFGHRNE-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](CO)C(=O)N(C)[C@@H](C)CC#N 779623399 582874587 /nfs/dbraw/zinc/87/45/87/582874587.db2.gz MVTVFBCSFGHRNE-DTWKUNHWSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](CO)C(=O)N(CC)CCC#N 779608785 582874598 /nfs/dbraw/zinc/87/45/98/582874598.db2.gz WCHQUZOEIHFTMI-SECBINFHSA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@](C)(C#N)CC 779754890 582874654 /nfs/dbraw/zinc/87/46/54/582874654.db2.gz PCOORAPIMDWHBG-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H](CC)CO 779755848 582874666 /nfs/dbraw/zinc/87/46/66/582874666.db2.gz TXDPWCUFQRUUCA-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CO)C(=O)NC1(C#N)CCC1 779610655 582874677 /nfs/dbraw/zinc/87/46/77/582874677.db2.gz IZJBOHYAKKFOIG-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](CO)C(=O)N(CC)CCC#N 779608789 582874687 /nfs/dbraw/zinc/87/46/87/582874687.db2.gz WCHQUZOEIHFTMI-VIFPVBQESA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@@H](C#N)C(C)C 779769136 582874843 /nfs/dbraw/zinc/87/48/43/582874843.db2.gz OTLBMCFCFPBDMB-IUCAKERBSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@H](C#N)C(C)C 779769133 582874845 /nfs/dbraw/zinc/87/48/45/582874845.db2.gz OTLBMCFCFPBDMB-DTWKUNHWSA-N 0 0 198.266 0.669 20 30 ACEDRN C(=NNc1ccncc1)c1cc[nH]n1 779809251 582874852 /nfs/dbraw/zinc/87/48/52/582874852.db2.gz HOXSXNUWEHVXNS-UHFFFAOYSA-N 0 0 187.206 0.673 20 30 ACEDRN C(=NNc1ccncc1)c1ncc[nH]1 779808483 582874925 /nfs/dbraw/zinc/87/49/25/582874925.db2.gz AOJCTAVGDCRWID-UHFFFAOYSA-N 0 0 187.206 0.673 20 30 ACEDRN C#CCCCCNC(=O)[C@H](CC)CO 779809400 582874958 /nfs/dbraw/zinc/87/49/58/582874958.db2.gz LPGCMWNOLKKHSC-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN C#CCCCCCC(=O)NCC(N)=O 779791251 582875136 /nfs/dbraw/zinc/87/51/36/582875136.db2.gz IWLDPUBQJCZMEJ-UHFFFAOYSA-N 0 0 196.250 0.172 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@@H](C#N)C(C)C 779769127 582875229 /nfs/dbraw/zinc/87/52/29/582875229.db2.gz OTLBMCFCFPBDMB-BDAKNGLRSA-N 0 0 198.266 0.669 20 30 ACEDRN C(=NNc1ccncc1)c1c[nH]cn1 779810056 582875233 /nfs/dbraw/zinc/87/52/33/582875233.db2.gz YVMIAFKVKAJAMW-UHFFFAOYSA-N 0 0 187.206 0.673 20 30 ACEDRN c1cc(N=NC[C@@H]2CCOC2)ccn1 779809801 582875239 /nfs/dbraw/zinc/87/52/39/582875239.db2.gz QRYPXQDJYLKAST-VIFPVBQESA-N 0 0 191.234 0.938 20 30 ACEDRN c1cc(N=NC[C@H]2CCOC2)ccn1 779809800 582875300 /nfs/dbraw/zinc/87/53/00/582875300.db2.gz QRYPXQDJYLKAST-SECBINFHSA-N 0 0 191.234 0.938 20 30 ACEDRN C#CCCCCNC(=O)[C@@H](CC)CO 779809399 582875402 /nfs/dbraw/zinc/87/54/02/582875402.db2.gz LPGCMWNOLKKHSC-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@H](C#N)C(C)C 779769137 582875407 /nfs/dbraw/zinc/87/54/07/582875407.db2.gz OTLBMCFCFPBDMB-RKDXNWHRSA-N 0 0 198.266 0.669 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@H](CC)C1 779872513 582875660 /nfs/dbraw/zinc/87/56/60/582875660.db2.gz SBCUIWHCEAELJL-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H](CC)CO 779841566 582875752 /nfs/dbraw/zinc/87/57/52/582875752.db2.gz QVVOQLISPLHXEE-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCN(C)C(=O)C(C)(C)OC(C)=O 779842459 582875791 /nfs/dbraw/zinc/87/57/91/582875791.db2.gz RJZJDBUZQOQERH-UHFFFAOYSA-N 0 0 199.250 0.973 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H](CC)CO 779841569 582875806 /nfs/dbraw/zinc/87/58/06/582875806.db2.gz QVVOQLISPLHXEE-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](CO)C(=O)NCC(C)(C)C#N 779833500 582875810 /nfs/dbraw/zinc/87/58/10/582875810.db2.gz CJZOSPCRAPRQRA-MRVPVSSYSA-N 0 0 198.266 0.671 20 30 ACEDRN C#CCCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 779945059 582875834 /nfs/dbraw/zinc/87/58/34/582875834.db2.gz VDQMBKWKHPUIOZ-OPRDCNLKSA-N 0 0 193.246 0.551 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@H](CC)C1 779872518 582875863 /nfs/dbraw/zinc/87/58/63/582875863.db2.gz SBCUIWHCEAELJL-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(C(=O)[C@@H](CC)CO)C1CC1 779842341 582875936 /nfs/dbraw/zinc/87/59/36/582875936.db2.gz YCOOVORCQRRLHE-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN CC#CCNC(=O)C(C)(C)OC(C)=O 779823275 582875994 /nfs/dbraw/zinc/87/59/94/582875994.db2.gz JTZCGKKSDQQBOB-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@@H](CC)C1 779872516 582876048 /nfs/dbraw/zinc/87/60/48/582876048.db2.gz SBCUIWHCEAELJL-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@H](CC)CC#N 779841567 582876050 /nfs/dbraw/zinc/87/60/50/582876050.db2.gz QVVOQLISPLHXEE-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@@H](CC)C1 779872520 582876074 /nfs/dbraw/zinc/87/60/74/582876074.db2.gz SBCUIWHCEAELJL-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCOC(=O)[C@@H]1[C@H]2CCCO[C@H]21 780125187 582876144 /nfs/dbraw/zinc/87/61/44/582876144.db2.gz WIDPULYSWYKNTJ-OPRDCNLKSA-N 0 0 194.230 0.978 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H](CC)CO 779841568 582876147 /nfs/dbraw/zinc/87/61/47/582876147.db2.gz QVVOQLISPLHXEE-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN C#CCN(C(=O)[C@H](CC)CO)C1CC1 779842340 582876241 /nfs/dbraw/zinc/87/62/41/582876241.db2.gz YCOOVORCQRRLHE-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)OC(C)=O 779843550 582876246 /nfs/dbraw/zinc/87/62/46/582876246.db2.gz HDLONXBUQNHQPQ-ZETCQYMHSA-N 0 0 197.234 0.466 20 30 ACEDRN C[C@H]1OCCC1=NN[C@@H]1CCCOC1 780263055 582876348 /nfs/dbraw/zinc/87/63/48/582876348.db2.gz SBEQWLLJALVWJO-RKDXNWHRSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@@H]1OCCC1=NN[C@@H]1CCCOC1 780263052 582876358 /nfs/dbraw/zinc/87/63/58/582876358.db2.gz SBEQWLLJALVWJO-DTWKUNHWSA-N 0 0 198.266 0.920 20 30 ACEDRN C(=NN[C@@H]1CCCOC1)c1cc[nH]n1 780260256 582876391 /nfs/dbraw/zinc/87/63/91/582876391.db2.gz DBPDEOVBXMVFCH-SECBINFHSA-N 0 0 194.238 0.512 20 30 ACEDRN C(=NN[C@H]1CCCOC1)c1cc[nH]n1 780260305 582876447 /nfs/dbraw/zinc/87/64/47/582876447.db2.gz DBPDEOVBXMVFCH-VIFPVBQESA-N 0 0 194.238 0.512 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CCC=CO1 780170967 582876531 /nfs/dbraw/zinc/87/65/31/582876531.db2.gz GGOOHJLRDKPGAQ-SECBINFHSA-N 0 0 194.234 0.612 20 30 ACEDRN C(=NN[C@H]1CCCOC1)c1ncc[nH]1 780260548 582876534 /nfs/dbraw/zinc/87/65/34/582876534.db2.gz MNJHDSNGKZSACY-QMMMGPOBSA-N 0 0 194.238 0.512 20 30 ACEDRN C(=NN[C@@H]1CCCOC1)c1ncc[nH]1 780260546 582876619 /nfs/dbraw/zinc/87/66/19/582876619.db2.gz MNJHDSNGKZSACY-MRVPVSSYSA-N 0 0 194.238 0.512 20 30 ACEDRN CNC(=O)NCc1ccc(C#N)cn1 780156709 582876684 /nfs/dbraw/zinc/87/66/84/582876684.db2.gz QQDTUOKDZOGXQA-UHFFFAOYSA-N 0 0 190.206 0.382 20 30 ACEDRN C#CCNC(=O)C1CCC(OC)CC1 780195132 582876700 /nfs/dbraw/zinc/87/67/00/582876700.db2.gz QYCAFOVWGJLLGA-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN Cn1cccc1C(=O)C(=O)OCC#N 805650727 582876730 /nfs/dbraw/zinc/87/67/30/582876730.db2.gz RDLHVQPSYWDIJU-UHFFFAOYSA-N 0 0 192.174 0.275 20 30 ACEDRN C#CCCCCCC(=O)OCC(N)=O 780254523 582876799 /nfs/dbraw/zinc/87/67/99/582876799.db2.gz AYFOPBDOZCNYOS-UHFFFAOYSA-N 0 0 197.234 0.599 20 30 ACEDRN C[C@@H]1OCCC1=NN[C@H]1CCCOC1 780263054 582876866 /nfs/dbraw/zinc/87/68/66/582876866.db2.gz SBEQWLLJALVWJO-IUCAKERBSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@H]1OCCC1=NN[C@H]1CCCOC1 780263050 582876892 /nfs/dbraw/zinc/87/68/92/582876892.db2.gz SBEQWLLJALVWJO-BDAKNGLRSA-N 0 0 198.266 0.920 20 30 ACEDRN C#CCNC(=O)NCC(C)(C)OCC 780172246 582876896 /nfs/dbraw/zinc/87/68/96/582876896.db2.gz YFNLJZMRHGHGPY-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)Cc1cnn(CC)c1 780193960 582876911 /nfs/dbraw/zinc/87/69/11/582876911.db2.gz AHAGCLFSNNTKBS-UHFFFAOYSA-N 0 0 191.234 0.195 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CCC=CO1 780170968 582876936 /nfs/dbraw/zinc/87/69/36/582876936.db2.gz GGOOHJLRDKPGAQ-VIFPVBQESA-N 0 0 194.234 0.612 20 30 ACEDRN C#CCNC(=O)N1CC(C(C)(C)O)C1 780172091 582876964 /nfs/dbraw/zinc/87/69/64/582876964.db2.gz UFQLOLYJJHVACV-UHFFFAOYSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1[C@H]2CCCO[C@H]21 780385352 582877234 /nfs/dbraw/zinc/87/72/34/582877234.db2.gz PYDFJDQLHPYCSP-SGIHWFKDSA-N 0 0 194.230 0.976 20 30 ACEDRN CCON(CC)C(=O)[C@@H](C)C#N 831476887 583073513 /nfs/dbraw/zinc/07/35/13/583073513.db2.gz WGSOQCWKNWFNDQ-ZETCQYMHSA-N 0 0 170.212 0.946 20 30 ACEDRN C[C@@H](C#N)OC(=O)Cc1ccn(C)n1 782385838 582884806 /nfs/dbraw/zinc/88/48/06/582884806.db2.gz PJXUXEOLFDGBNJ-ZETCQYMHSA-N 0 0 193.206 0.418 20 30 ACEDRN Cc1cnc(C(=O)NCC#N)c(C)c1 780640339 582878118 /nfs/dbraw/zinc/87/81/18/582878118.db2.gz BRFOIQRKEHKFIA-UHFFFAOYSA-N 0 0 189.218 0.952 20 30 ACEDRN C=CCCCC(=O)NN1CCCC1=O 780699252 582878235 /nfs/dbraw/zinc/87/82/35/582878235.db2.gz GUDDUZZFFVMQLI-UHFFFAOYSA-N 0 0 196.250 0.996 20 30 ACEDRN C#CCCCCCC(=O)N1CC(O)C1 780659475 582878787 /nfs/dbraw/zinc/87/87/87/582878787.db2.gz ZIEVWHPPDWFONL-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1ccncn1 781208078 582879548 /nfs/dbraw/zinc/87/95/48/582879548.db2.gz JMEFGTZKAPFHOR-ZETCQYMHSA-N 0 0 191.190 0.936 20 30 ACEDRN CC#CCOC(=O)CCCC(=O)NC 781227943 582879699 /nfs/dbraw/zinc/87/96/99/582879699.db2.gz SIURLYODDJTSMA-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCCOC(=O)CCCC(=O)NC 781230325 582879754 /nfs/dbraw/zinc/87/97/54/582879754.db2.gz PMSWZZDMCGBCGR-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN CC[C@@H](C#N)OC(=O)C1(CCO)CC1 781208328 582879763 /nfs/dbraw/zinc/87/97/63/582879763.db2.gz HFETWQRULCCAMJ-QMMMGPOBSA-N 0 0 197.234 0.994 20 30 ACEDRN C#CCOC(=O)Cc1cnn(CC)c1 781418489 582879826 /nfs/dbraw/zinc/87/98/26/582879826.db2.gz RXLIDUJFQPUVKU-UHFFFAOYSA-N 0 0 192.218 0.622 20 30 ACEDRN CCn1cc(CC(=O)OCC#N)cn1 781416408 582879884 /nfs/dbraw/zinc/87/98/84/582879884.db2.gz UZVHURDGTCPIFX-UHFFFAOYSA-N 0 0 193.206 0.512 20 30 ACEDRN CC[C@H](C#N)OC(=O)C1(CCO)CC1 781208327 582879961 /nfs/dbraw/zinc/87/99/61/582879961.db2.gz HFETWQRULCCAMJ-MRVPVSSYSA-N 0 0 197.234 0.994 20 30 ACEDRN CNC(=O)CCCC(=O)O[C@H](C)C#N 781229394 582880006 /nfs/dbraw/zinc/88/00/06/582880006.db2.gz HKSZEVIVXMBNBM-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1ccncn1 781208067 582880073 /nfs/dbraw/zinc/88/00/73/582880073.db2.gz JMEFGTZKAPFHOR-SSDOTTSWSA-N 0 0 191.190 0.936 20 30 ACEDRN CNC(=O)CCCC(=O)O[C@@H](C)C#N 781229409 582880108 /nfs/dbraw/zinc/88/01/08/582880108.db2.gz HKSZEVIVXMBNBM-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@@H](C#N)OC(=O)CC1(CO)CC1 781194744 582880109 /nfs/dbraw/zinc/88/01/09/582880109.db2.gz KNRYESXOSJUISA-QMMMGPOBSA-N 0 0 197.234 0.994 20 30 ACEDRN CC[C@H](C#N)OC(=O)CC1(CO)CC1 781194743 582880260 /nfs/dbraw/zinc/88/02/60/582880260.db2.gz KNRYESXOSJUISA-MRVPVSSYSA-N 0 0 197.234 0.994 20 30 ACEDRN C=C[C@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC 781577144 582880475 /nfs/dbraw/zinc/88/04/75/582880475.db2.gz UJKAPVDBTCXTAZ-RNJXMRFFSA-N 0 0 198.218 0.913 20 30 ACEDRN Cc1cccnc1C=NN[C@H](C)CO 781592794 582880524 /nfs/dbraw/zinc/88/05/24/582880524.db2.gz JZTUWXMBCVWMHH-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN C#CCNC(=O)c1cnn(CCC)c1 781563602 582880730 /nfs/dbraw/zinc/88/07/30/582880730.db2.gz MKKPLTIELNIDRI-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN Cc1cccnc1C=NN[C@@H](C)CO 781592803 582880828 /nfs/dbraw/zinc/88/08/28/582880828.db2.gz JZTUWXMBCVWMHH-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN Cc1cccnc1C=NOCC(N)=O 781595286 582881534 /nfs/dbraw/zinc/88/15/34/582881534.db2.gz OYUFCYCFVHFSLG-UHFFFAOYSA-N 0 0 193.206 0.226 20 30 ACEDRN Cc1cccnc1C=NNCCCO 781593223 582881570 /nfs/dbraw/zinc/88/15/70/582881570.db2.gz QLWFDCVQTLTAFE-UHFFFAOYSA-N 0 0 193.250 0.696 20 30 ACEDRN C#CCN(CC)C(=O)NC[C@H](C)C#N 781946009 582881687 /nfs/dbraw/zinc/88/16/87/582881687.db2.gz XFHGDDHNXRCHJJ-SECBINFHSA-N 0 0 193.250 0.811 20 30 ACEDRN CCCn1cc(C(=O)OCC#N)cn1 781698801 582881762 /nfs/dbraw/zinc/88/17/62/582881762.db2.gz VCYBSEXWHVEWEU-UHFFFAOYSA-N 0 0 193.206 0.973 20 30 ACEDRN C#CCN(CC#CC)CC(OC)OC 781893974 582881766 /nfs/dbraw/zinc/88/17/66/582881766.db2.gz QKSGEWZXFQYIAU-UHFFFAOYSA-N 0 0 195.262 0.564 20 30 ACEDRN C#CCN(CC)C(=O)NC[C@@H](C)C#N 781946010 582881776 /nfs/dbraw/zinc/88/17/76/582881776.db2.gz XFHGDDHNXRCHJJ-VIFPVBQESA-N 0 0 193.250 0.811 20 30 ACEDRN C#CCCCNC(=O)NC[C@H](C)C#N 781940369 582881798 /nfs/dbraw/zinc/88/17/98/582881798.db2.gz RKDVYHDOROSRQU-SECBINFHSA-N 0 0 193.250 0.859 20 30 ACEDRN C#CCCCNC(=O)NC[C@@H](C)C#N 781940376 582881964 /nfs/dbraw/zinc/88/19/64/582881964.db2.gz RKDVYHDOROSRQU-VIFPVBQESA-N 0 0 193.250 0.859 20 30 ACEDRN N#CCCCCCC(=O)OCC(N)=O 805697772 582882024 /nfs/dbraw/zinc/88/20/24/582882024.db2.gz GOWVHTMPEQTYEU-UHFFFAOYSA-N 0 0 198.222 0.489 20 30 ACEDRN COCc1cccc(CC(=O)NO)c1 782178227 582882251 /nfs/dbraw/zinc/88/22/51/582882251.db2.gz HDZBJEBGHMQMGC-UHFFFAOYSA-N 0 0 195.218 0.881 20 30 ACEDRN O=C(NO)c1cc2c(cc1O)OCO2 782173704 582882275 /nfs/dbraw/zinc/88/22/75/582882275.db2.gz ZHBBMOKHLHSNTN-UHFFFAOYSA-N 0 0 197.146 0.240 20 30 ACEDRN O=C(NO)c1cc2n[nH]nc2cc1F 782172574 582882299 /nfs/dbraw/zinc/88/22/99/582882299.db2.gz ZFVADIKCVJZWAO-UHFFFAOYSA-N 0 0 196.141 0.216 20 30 ACEDRN Cn1nc2c(c1C(=O)NO)CCCC2 782172216 582882326 /nfs/dbraw/zinc/88/23/26/582882326.db2.gz MQFBTTPGZBBXQJ-UHFFFAOYSA-N 0 0 195.222 0.418 20 30 ACEDRN C#CCOc1ccc(C(=O)NO)cc1 782172810 582882342 /nfs/dbraw/zinc/88/23/42/582882342.db2.gz BGJQPDPLUMBRHS-UHFFFAOYSA-N 0 0 191.186 0.818 20 30 ACEDRN O=C(NO)c1cc(C2CC2)[nH]c(=O)c1 782168990 582882344 /nfs/dbraw/zinc/88/23/44/582882344.db2.gz BCBDEGJNWLTNIU-UHFFFAOYSA-N 0 0 194.190 0.784 20 30 ACEDRN Cc1nn(C)c(C)c1[C@H](C)C(=O)NO 782170038 582882348 /nfs/dbraw/zinc/88/23/48/582882348.db2.gz UXBDVNSZTABKHX-YFKPBYRVSA-N 0 0 197.238 0.646 20 30 ACEDRN CN(C)[C@H](C(=O)NO)c1ccccc1 782171044 582882468 /nfs/dbraw/zinc/88/24/68/582882468.db2.gz VXULEWOZVTTZLT-VIFPVBQESA-N 0 0 194.234 0.795 20 30 ACEDRN CN(C)[C@@H](C(=O)NO)c1ccccc1 782171042 582882477 /nfs/dbraw/zinc/88/24/77/582882477.db2.gz VXULEWOZVTTZLT-SECBINFHSA-N 0 0 194.234 0.795 20 30 ACEDRN Cc1c[nH]cc(C(=O)OCC#N)c1=O 782173144 582882506 /nfs/dbraw/zinc/88/25/06/582882506.db2.gz DAAOYCIVWPGYTK-UHFFFAOYSA-N 0 0 192.174 0.364 20 30 ACEDRN O=C(Cc1c[nH]c2ncccc12)NO 782169476 582882602 /nfs/dbraw/zinc/88/26/02/582882602.db2.gz MHILQJCJOBOUSG-UHFFFAOYSA-N 0 0 191.190 0.611 20 30 ACEDRN Cc1nn(C)c(C)c1[C@@H](C)C(=O)NO 782170031 582882631 /nfs/dbraw/zinc/88/26/31/582882631.db2.gz UXBDVNSZTABKHX-RXMQYKEDSA-N 0 0 197.238 0.646 20 30 ACEDRN O=C(COCCc1ccccc1)NO 782169734 582882650 /nfs/dbraw/zinc/88/26/50/582882650.db2.gz RMXAHDMPIPFWPU-UHFFFAOYSA-N 0 0 195.218 0.751 20 30 ACEDRN CC(C)(C#N)CNC(=O)C1=COCC1 782103127 582882678 /nfs/dbraw/zinc/88/26/78/582882678.db2.gz PVOYPBOVVADKHL-UHFFFAOYSA-N 0 0 194.234 0.957 20 30 ACEDRN O=C(NO)[C@H]1Cc2cc(F)ccc2O1 782172252 582882689 /nfs/dbraw/zinc/88/26/89/582882689.db2.gz NVDVOYADCBTTFJ-MRVPVSSYSA-N 0 0 197.165 0.635 20 30 ACEDRN O=C(CCCOc1cccnc1)NO 782170882 582882711 /nfs/dbraw/zinc/88/27/11/582882711.db2.gz MBWLWSIMCFXCNK-UHFFFAOYSA-N 0 0 196.206 0.746 20 30 ACEDRN COc1ccc(F)cc1CC(=O)NO 782169063 582882716 /nfs/dbraw/zinc/88/27/16/582882716.db2.gz CJDZCZLCUHGQKG-UHFFFAOYSA-N 0 0 199.181 0.882 20 30 ACEDRN COc1cc(C)cc(C(=O)NO)c1O 782171809 582882734 /nfs/dbraw/zinc/88/27/34/582882734.db2.gz CCFLQDMDVSMVMS-UHFFFAOYSA-N 0 0 197.190 0.828 20 30 ACEDRN CN1CCc2cc(C(=O)NO)ccc21 782170111 582882758 /nfs/dbraw/zinc/88/27/58/582882758.db2.gz WSJNVCMNBOQEDP-UHFFFAOYSA-N 0 0 192.218 0.798 20 30 ACEDRN O=C(NO)[C@@H]1Cc2cc(F)ccc2O1 782172253 582882759 /nfs/dbraw/zinc/88/27/59/582882759.db2.gz NVDVOYADCBTTFJ-QMMMGPOBSA-N 0 0 197.165 0.635 20 30 ACEDRN N#Cc1cc(F)c(C(=O)NO)c(F)c1 782170909 582882787 /nfs/dbraw/zinc/88/27/87/582882787.db2.gz NVHPEPATESMKQD-UHFFFAOYSA-N 0 0 198.128 0.955 20 30 ACEDRN CC(C)CCn1cc(C(=O)NO)nn1 782171800 582882795 /nfs/dbraw/zinc/88/27/95/582882795.db2.gz BRDDXFCHDRGYTB-UHFFFAOYSA-N 0 0 198.226 0.443 20 30 ACEDRN C=CCCCC(=O)NN1CN=NC1=O 782126474 582882848 /nfs/dbraw/zinc/88/28/48/582882848.db2.gz ZUAFFKMIRVXFRD-UHFFFAOYSA-N 0 0 196.210 0.410 20 30 ACEDRN C#CCOC(=O)c1c[nH]cc(C)c1=O 782175054 582882902 /nfs/dbraw/zinc/88/29/02/582882902.db2.gz PQXYIIAYJMVQRJ-UHFFFAOYSA-N 0 0 191.186 0.473 20 30 ACEDRN C#CC(=O)Nc1cccc(N(C)C)n1 782083924 582883012 /nfs/dbraw/zinc/88/30/12/582883012.db2.gz VQBDVHQPZSJRQI-UHFFFAOYSA-N 0 0 189.218 0.719 20 30 ACEDRN C#CCCn1cnc2cnccc2c1=O 782287424 582883414 /nfs/dbraw/zinc/88/34/14/582883414.db2.gz VNVJIVJZUSMJML-UHFFFAOYSA-N 0 0 199.213 0.815 20 30 ACEDRN C#CCN(CC#CC)C[C@H](C)OC 782479263 582884018 /nfs/dbraw/zinc/88/40/18/582884018.db2.gz PVCAWSDLIAGEMQ-NSHDSACASA-N 0 0 179.263 0.980 20 30 ACEDRN N#CCOC(=O)[C@@H](O)C1CCCCC1 782370209 582884133 /nfs/dbraw/zinc/88/41/33/582884133.db2.gz XGYIISQNPQAQAY-VIFPVBQESA-N 0 0 197.234 0.994 20 30 ACEDRN CCNC(=O)CC(=O)O[C@H](C#N)CC 782343610 582884162 /nfs/dbraw/zinc/88/41/62/582884162.db2.gz CQXXZBXOLNIOMJ-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN C#CCN1CCNC(=O)[C@@H]1CC(C)C 782574548 582884182 /nfs/dbraw/zinc/88/41/82/582884182.db2.gz JOPWGOXAFXYYJD-JTQLQIEISA-N 0 0 194.278 0.466 20 30 ACEDRN C#CCN(CC#CC)C[C@@H](C)OC 782479262 582884194 /nfs/dbraw/zinc/88/41/94/582884194.db2.gz PVCAWSDLIAGEMQ-LLVKDONJSA-N 0 0 179.263 0.980 20 30 ACEDRN CCC(N=NC1=NCCN1)[C@@H]1C[C@H]1C 841658606 583117783 /nfs/dbraw/zinc/11/77/83/583117783.db2.gz BUWVUYVYQXEPGY-HTQZYQBOSA-N 0 0 194.282 0.957 20 30 ACEDRN C[C@H](C#N)OC(=O)Cc1ccn(C)n1 782385837 582884252 /nfs/dbraw/zinc/88/42/52/582884252.db2.gz PJXUXEOLFDGBNJ-SSDOTTSWSA-N 0 0 193.206 0.418 20 30 ACEDRN CC#CCOC(=O)Cc1ccn(C)n1 782381544 582884258 /nfs/dbraw/zinc/88/42/58/582884258.db2.gz MOCAINMVGCWQNB-UHFFFAOYSA-N 0 0 192.218 0.529 20 30 ACEDRN COCC#CCOC(=O)C1(C)COC1 782395831 582884365 /nfs/dbraw/zinc/88/43/65/582884365.db2.gz ZBAMKNXBPJCDCW-UHFFFAOYSA-N 0 0 198.218 0.216 20 30 ACEDRN CCNC(=O)CC(=O)OCCCC#N 782343896 582884376 /nfs/dbraw/zinc/88/43/76/582884376.db2.gz VFEAJMRAUTVRKA-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C1=CC[C@@H](CN=NC2=NCCN2)CC1 841661949 583117851 /nfs/dbraw/zinc/11/78/51/583117851.db2.gz PIAOQWRVXBERSI-SECBINFHSA-N 0 0 192.266 0.877 20 30 ACEDRN CCNC(=O)CC(=O)O[C@@H](C#N)CC 782343607 582884541 /nfs/dbraw/zinc/88/45/41/582884541.db2.gz CQXXZBXOLNIOMJ-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN N#CCOC(=O)[C@H](O)C1CCCCC1 782370208 582884643 /nfs/dbraw/zinc/88/46/43/582884643.db2.gz XGYIISQNPQAQAY-SECBINFHSA-N 0 0 197.234 0.994 20 30 ACEDRN C#CCCCCNC(=O)C1(C)COC1 782339867 582884758 /nfs/dbraw/zinc/88/47/58/582884758.db2.gz ZIXYQZPLILVJNM-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCOC(=O)CC(=O)NCC 782343570 582884818 /nfs/dbraw/zinc/88/48/18/582884818.db2.gz CENVEFWEPAFTDM-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCN1CCNC(=O)[C@H]1CC(C)C 782574553 582884837 /nfs/dbraw/zinc/88/48/37/582884837.db2.gz JOPWGOXAFXYYJD-SNVBAGLBSA-N 0 0 194.278 0.466 20 30 ACEDRN CC1(C(=O)OCC2(C#N)CC2)COC1 782391904 582884846 /nfs/dbraw/zinc/88/48/46/582884846.db2.gz IPPSOUMVOXQCSL-UHFFFAOYSA-N 0 0 195.218 0.870 20 30 ACEDRN CC#CCCOC(=O)CC(=O)NCC 782348186 582884875 /nfs/dbraw/zinc/88/48/75/582884875.db2.gz LGMHWBGXBKDBDE-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCOCCOC(=O)C1(C)COC1 782616147 582885639 /nfs/dbraw/zinc/88/56/39/582885639.db2.gz NIBFWXHEVJAEKN-UHFFFAOYSA-N 0 0 198.218 0.216 20 30 ACEDRN C#CCCOC(=O)Cc1ccn(C)n1 782584967 582885841 /nfs/dbraw/zinc/88/58/41/582885841.db2.gz MLXKYBXVHFTDFO-UHFFFAOYSA-N 0 0 192.218 0.529 20 30 ACEDRN CNC(=O)COC(=O)CC(C)(C)C#N 783140192 582886066 /nfs/dbraw/zinc/88/60/66/582886066.db2.gz MLEFPZFCWOSISJ-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN C[C@@H]1CC(NC(=O)C2(C)COC2)=NO1 782756855 582886117 /nfs/dbraw/zinc/88/61/17/582886117.db2.gz LSTQXSWFOHAFOF-ZCFIWIBFSA-N 0 0 198.222 0.261 20 30 ACEDRN C#CCN1CCNC(=O)[C@@]1(C)CCC 782661111 582886183 /nfs/dbraw/zinc/88/61/83/582886183.db2.gz IBASKEQXIIPMSO-LLVKDONJSA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCCn1cnc2[nH]ccc2c1=O 783046949 582886363 /nfs/dbraw/zinc/88/63/63/582886363.db2.gz HIJCSHXNLJIRCG-UHFFFAOYSA-N 0 0 187.202 0.748 20 30 ACEDRN C#CCCn1nc(C(C)=O)ccc1=O 783097635 582886516 /nfs/dbraw/zinc/88/65/16/582886516.db2.gz SCAVWCXQRBIXIP-UHFFFAOYSA-N 0 0 190.202 0.469 20 30 ACEDRN C[C@H]1CC(NC(=O)C2(C)COC2)=NO1 782756852 582886640 /nfs/dbraw/zinc/88/66/40/582886640.db2.gz LSTQXSWFOHAFOF-LURJTMIESA-N 0 0 198.222 0.261 20 30 ACEDRN C#CCCn1ccc2ncncc2c1=O 783077211 582886649 /nfs/dbraw/zinc/88/66/49/582886649.db2.gz QPNMJEKZKMOCBB-UHFFFAOYSA-N 0 0 199.213 0.815 20 30 ACEDRN C#CCN1CCNC(=O)[C@]1(C)CCC 782661113 582886800 /nfs/dbraw/zinc/88/68/00/582886800.db2.gz IBASKEQXIIPMSO-NSHDSACASA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCNC(=O)[C@H](O)C1CCCCC1 783515097 582887985 /nfs/dbraw/zinc/88/79/85/582887985.db2.gz ZIFJHMUDFOFVPE-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCNC(=O)[C@@H](O)C1CCCCC1 783515096 582888031 /nfs/dbraw/zinc/88/80/31/582888031.db2.gz ZIFJHMUDFOFVPE-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCNC(=O)[C@](C)(C=C)CCOC 783513954 582888188 /nfs/dbraw/zinc/88/81/88/582888188.db2.gz KIFOZOMZMRRWBV-LLVKDONJSA-N 0 0 195.262 0.965 20 30 ACEDRN C#CCNC(=O)[C@@](C)(C=C)CCOC 783513955 582888382 /nfs/dbraw/zinc/88/83/82/582888382.db2.gz KIFOZOMZMRRWBV-NSHDSACASA-N 0 0 195.262 0.965 20 30 ACEDRN C#CCOCCNC(=O)NCC(C)C 783735981 582888758 /nfs/dbraw/zinc/88/87/58/582888758.db2.gz SABHIRULSGEPIZ-UHFFFAOYSA-N 0 0 198.266 0.591 20 30 ACEDRN C#CCOCCNC(=O)NCCCC 783735717 582888814 /nfs/dbraw/zinc/88/88/14/582888814.db2.gz LIRVDSFWOQHWOD-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN C#CCNC(=O)N[C@@]1(C)CCO[C@@H]1C 783730065 582888838 /nfs/dbraw/zinc/88/88/38/582888838.db2.gz KTWMPCUTJGGZDD-SCZZXKLOSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)N[C@]1(C)CCO[C@@H]1C 783730064 582888903 /nfs/dbraw/zinc/88/89/03/582888903.db2.gz KTWMPCUTJGGZDD-PSASIEDQSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H]([C@H](C)O)C1 783727483 582888923 /nfs/dbraw/zinc/88/89/23/582888923.db2.gz DMDWJLOJQZQPQZ-DTWKUNHWSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)NCC1(CO)CCC1 783737963 582888964 /nfs/dbraw/zinc/88/89/64/582888964.db2.gz NDLUXRIQOPDOME-UHFFFAOYSA-N 0 0 196.250 0.081 20 30 ACEDRN C=CCCC(=O)N1C[C@H]2C[C@@]2(CO)C1 783818240 582888971 /nfs/dbraw/zinc/88/89/71/582888971.db2.gz LMZIANMMGVOWED-KOLCDFICSA-N 0 0 195.262 0.793 20 30 ACEDRN C#CCOCCNC(=O)N[C@H](C)CC 783735774 582888986 /nfs/dbraw/zinc/88/89/86/582888986.db2.gz NGEDLOXITKLLRD-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)N1CC[C@H]([C@@H](C)O)C1 783727482 582888993 /nfs/dbraw/zinc/88/89/93/582888993.db2.gz DMDWJLOJQZQPQZ-BDAKNGLRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N[C@@]1(C)CCO[C@H]1C 783730067 582888998 /nfs/dbraw/zinc/88/89/98/582888998.db2.gz KTWMPCUTJGGZDD-WPRPVWTQSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)N[C@]1(C)CCO[C@H]1C 783730066 582889047 /nfs/dbraw/zinc/88/90/47/582889047.db2.gz KTWMPCUTJGGZDD-WCBMZHEXSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCOCCNC(=O)NC(C)(C)C 783736097 582889050 /nfs/dbraw/zinc/88/90/50/582889050.db2.gz ULHCSQFQUZPNBL-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCCC(=O)N1C[C@@H]2C[C@]2(CO)C1 783818236 582889081 /nfs/dbraw/zinc/88/90/81/582889081.db2.gz LMZIANMMGVOWED-GXSJLCMTSA-N 0 0 195.262 0.793 20 30 ACEDRN C#CCNC(=O)N1CC[C@H]([C@H](C)O)C1 783727484 582889092 /nfs/dbraw/zinc/88/90/92/582889092.db2.gz DMDWJLOJQZQPQZ-IUCAKERBSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H]([C@@H](C)O)C1 783727485 582889134 /nfs/dbraw/zinc/88/91/34/582889134.db2.gz DMDWJLOJQZQPQZ-RKDXNWHRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCOCCNC(=O)N[C@@H](C)CC 783735775 582889146 /nfs/dbraw/zinc/88/91/46/582889146.db2.gz NGEDLOXITKLLRD-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)N(CCO)C1CCC1 783940932 582889363 /nfs/dbraw/zinc/88/93/63/582889363.db2.gz WZWHGLATCOGHSS-UHFFFAOYSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCCn1ncc2c1C[C@H](O)CC2 783985394 582889392 /nfs/dbraw/zinc/88/93/92/582889392.db2.gz BEIXHAROGXHHMM-SNVBAGLBSA-N 0 0 190.246 0.756 20 30 ACEDRN C#CCCn1ncc2c1C[C@@H](O)CC2 783985382 582889497 /nfs/dbraw/zinc/88/94/97/582889497.db2.gz BEIXHAROGXHHMM-JTQLQIEISA-N 0 0 190.246 0.756 20 30 ACEDRN CCC1(C(=O)NCCCC#N)COC1 784137756 582889575 /nfs/dbraw/zinc/88/95/75/582889575.db2.gz HRFGJJBGQJUVEA-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCCNC(=O)c1ncccn1 784139303 582889739 /nfs/dbraw/zinc/88/97/39/582889739.db2.gz YRLZWWZNTUUMCX-UHFFFAOYSA-N 0 0 190.206 0.510 20 30 ACEDRN Cc1nonc1C(=O)NCCCC#N 784133897 582889831 /nfs/dbraw/zinc/88/98/31/582889831.db2.gz FFCPZLZAPAYRHF-UHFFFAOYSA-N 0 0 194.194 0.412 20 30 ACEDRN C#CCOCCNC(=O)N1CCCC1 783938525 582889835 /nfs/dbraw/zinc/88/98/35/582889835.db2.gz VPRCJYQIGNGOTE-UHFFFAOYSA-N 0 0 196.250 0.442 20 30 ACEDRN CC(C)[C@H](F)C(=O)N(CC#N)CC#N 784109184 582889885 /nfs/dbraw/zinc/88/98/85/582889885.db2.gz RHFWLBMUYHEZKD-QMMMGPOBSA-N 0 0 197.213 0.856 20 30 ACEDRN C#CCOCCC(=O)NCCCC#N 784138675 582889914 /nfs/dbraw/zinc/88/99/14/582889914.db2.gz REGBWKNCAPRRGY-UHFFFAOYSA-N 0 0 194.234 0.446 20 30 ACEDRN C#CCOCCNC(=O)NCC1CC1 784173805 582889952 /nfs/dbraw/zinc/88/99/52/582889952.db2.gz HIPXKTGIAKAPMK-UHFFFAOYSA-N 0 0 196.250 0.345 20 30 ACEDRN CC(=O)OCC(=O)NC1(C#N)CCC1 784188260 582890000 /nfs/dbraw/zinc/89/00/00/582890000.db2.gz WJDXGFSWOVROQW-UHFFFAOYSA-N 0 0 196.206 0.112 20 30 ACEDRN CC(C)[C@@H](F)C(=O)N(CC#N)CC#N 784109181 582890002 /nfs/dbraw/zinc/89/00/02/582890002.db2.gz RHFWLBMUYHEZKD-MRVPVSSYSA-N 0 0 197.213 0.856 20 30 ACEDRN C#CCOCCNC(=O)NC1CCC1 784301736 582890270 /nfs/dbraw/zinc/89/02/70/582890270.db2.gz HAOUEOFBLJAVQM-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCOCCNC(=O)[C@@H](C)OCC 784606796 582890382 /nfs/dbraw/zinc/89/03/82/582890382.db2.gz SRYKGLGGECZACU-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)CCCOC 784594781 582890446 /nfs/dbraw/zinc/89/04/46/582890446.db2.gz ILBMEFRFNQMNCT-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCOCCNC(=O)/C=C/C=C/C 784593047 582890500 /nfs/dbraw/zinc/89/05/00/582890500.db2.gz VRZOATZBZXIGRB-TWTPFVCWSA-N 0 0 193.246 0.885 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CCC(=O)N1C 784840025 582890604 /nfs/dbraw/zinc/89/06/04/582890604.db2.gz WUOAGJWXRRWBAT-QMMMGPOBSA-N 0 0 195.218 0.174 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1CCC(=O)N1C 784835390 582890619 /nfs/dbraw/zinc/89/06/19/582890619.db2.gz NAJMZBSTZLJHES-QMMMGPOBSA-N 0 0 197.234 0.727 20 30 ACEDRN C#CCOCCNC(=O)/C=C/C=C\C 784593046 582890632 /nfs/dbraw/zinc/89/06/32/582890632.db2.gz VRZOATZBZXIGRB-AIJKMKQJSA-N 0 0 193.246 0.885 20 30 ACEDRN C#CCOCCNC(=O)C1=CCCC1 784602122 582890642 /nfs/dbraw/zinc/89/06/42/582890642.db2.gz RZYWRXGFXMJIKJ-UHFFFAOYSA-N 0 0 193.246 0.863 20 30 ACEDRN C#CCOCCNC(=O)C1(C)CCC1 784599596 582890646 /nfs/dbraw/zinc/89/06/46/582890646.db2.gz FWNGYQDDRJUIFK-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCNC(=O)COC(C)C 784594081 582890668 /nfs/dbraw/zinc/89/06/68/582890668.db2.gz AFFKKIOXOSXEPA-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)[C@H](C)C1CC1 784607616 582890675 /nfs/dbraw/zinc/89/06/75/582890675.db2.gz ZZYBXBKOAGJVLM-SECBINFHSA-N 0 0 195.262 0.799 20 30 ACEDRN C#CCOCCNC(=O)[C@@H](CC)OC 784603141 582890681 /nfs/dbraw/zinc/89/06/81/582890681.db2.gz CWSIECSUYZKKQR-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)C1CCCC1 784591008 582890696 /nfs/dbraw/zinc/89/06/96/582890696.db2.gz JEOIYANLYVJSEB-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCNC(=O)C1(CC)CC1 784597702 582890741 /nfs/dbraw/zinc/89/07/41/582890741.db2.gz GTHFNNPJEFPHBB-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCNC(=O)C[C@@H](C)OC 784595540 582890755 /nfs/dbraw/zinc/89/07/55/582890755.db2.gz PCLGRDONJGIWJH-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)[C@H]1CC1(C)C 784599789 582890798 /nfs/dbraw/zinc/89/07/98/582890798.db2.gz HDOMRLKBBUPFMR-SECBINFHSA-N 0 0 195.262 0.799 20 30 ACEDRN C#CCOCCNC(=O)C[C@H](C)OC 784595541 582890802 /nfs/dbraw/zinc/89/08/02/582890802.db2.gz PCLGRDONJGIWJH-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)[C@H](C)OCC 784606798 582890816 /nfs/dbraw/zinc/89/08/16/582890816.db2.gz SRYKGLGGECZACU-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)CCC(C)=O 784766210 582890839 /nfs/dbraw/zinc/89/08/39/582890839.db2.gz LIUCKCVTBYKPEO-UHFFFAOYSA-N 0 0 197.234 0.122 20 30 ACEDRN COC/C(C)=C/C(=O)N(C)[C@H](C)C#N 844543838 583142987 /nfs/dbraw/zinc/14/29/87/583142987.db2.gz MPCVOBRHTSFKKR-WHXYTISESA-N 0 0 196.250 0.950 20 30 ACEDRN C#CCOCCNC(=O)c1ccon1 784591120 582890859 /nfs/dbraw/zinc/89/08/59/582890859.db2.gz FIFAAZWRJINWNB-UHFFFAOYSA-N 0 0 194.190 0.054 20 30 ACEDRN C#CCOCCNC(=O)c1cocn1 784605169 582890869 /nfs/dbraw/zinc/89/08/69/582890869.db2.gz BZJNHWAALSMBMS-UHFFFAOYSA-N 0 0 194.190 0.054 20 30 ACEDRN C#CCOCCNC(=O)CCC1CC1 784601662 582890918 /nfs/dbraw/zinc/89/09/18/582890918.db2.gz OEONDJUXFLXGAW-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCNC(=O)[C@@H](C)C1CC1 784607617 582891028 /nfs/dbraw/zinc/89/10/28/582891028.db2.gz ZZYBXBKOAGJVLM-VIFPVBQESA-N 0 0 195.262 0.799 20 30 ACEDRN C#CCOCCNC(=O)CCOCC 784593744 582891053 /nfs/dbraw/zinc/89/10/53/582891053.db2.gz KBBLYMPLFLNCQG-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCOCCNC(=O)[C@H](CC)OC 784603142 582891068 /nfs/dbraw/zinc/89/10/68/582891068.db2.gz CWSIECSUYZKKQR-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCOCCNC(=O)CC1CCC1 784605718 582891091 /nfs/dbraw/zinc/89/10/91/582891091.db2.gz CKGYQXCRTBFMBX-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCOCCNC(=O)c1ccoc1 784594499 582891098 /nfs/dbraw/zinc/89/10/98/582891098.db2.gz YYOOLOUITDGNMR-UHFFFAOYSA-N 0 0 193.202 0.659 20 30 ACEDRN C#CCOCCNC(=O)c1ccco1 784601654 582891118 /nfs/dbraw/zinc/89/11/18/582891118.db2.gz NZFNERINCRNDFM-UHFFFAOYSA-N 0 0 193.202 0.659 20 30 ACEDRN C#CCOCCNC(=O)C1CC=CC1 784591096 582891194 /nfs/dbraw/zinc/89/11/94/582891194.db2.gz DVGXREHHGDEDGB-UHFFFAOYSA-N 0 0 193.246 0.719 20 30 ACEDRN C#CCOCCNC(=O)C=C1CCC1 784591961 582891200 /nfs/dbraw/zinc/89/12/00/582891200.db2.gz YURXSRAZZVOJBE-UHFFFAOYSA-N 0 0 193.246 0.863 20 30 ACEDRN C#CCOCCNC(=O)C(C)(C)C#N 784607532 582891226 /nfs/dbraw/zinc/89/12/26/582891226.db2.gz QTTMBZPANZRNSF-UHFFFAOYSA-N 0 0 194.234 0.302 20 30 ACEDRN C#CCOCCNC(=O)COCCC 784594265 582891234 /nfs/dbraw/zinc/89/12/34/582891234.db2.gz BNLZGQAWJSBGKF-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CCC(=O)N1C 784923357 582891465 /nfs/dbraw/zinc/89/14/65/582891465.db2.gz VNVXSKXKLCOMQX-QMMMGPOBSA-N 0 0 195.218 0.174 20 30 ACEDRN COC[C@H](C#N)OC(=O)c1ccco1 785009836 582891648 /nfs/dbraw/zinc/89/16/48/582891648.db2.gz UXZHCPJFPBZIFZ-ZETCQYMHSA-N 0 0 195.174 0.975 20 30 ACEDRN COC[C@@H](C#N)OC(=O)c1ccco1 785009835 582891833 /nfs/dbraw/zinc/89/18/33/582891833.db2.gz UXZHCPJFPBZIFZ-SSDOTTSWSA-N 0 0 195.174 0.975 20 30 ACEDRN COCCCN(C)C(=O)NCCC#N 785288054 582892121 /nfs/dbraw/zinc/89/21/21/582892121.db2.gz VUVAIDLAIWCTQV-UHFFFAOYSA-N 0 0 199.254 0.578 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H](C)CCO 844861724 583148163 /nfs/dbraw/zinc/14/81/63/583148163.db2.gz OJBGWXPRVFWQKQ-QMMMGPOBSA-N 0 0 184.239 0.032 20 30 ACEDRN COC[C@@H](C#N)OC(=O)c1cc[nH]n1 785165938 582892385 /nfs/dbraw/zinc/89/23/85/582892385.db2.gz WDXOOEJNSBFOKP-ZCFIWIBFSA-N 0 0 195.178 0.105 20 30 ACEDRN COC[C@@H](C#N)OC(=O)C1=COCC1 785329441 582892400 /nfs/dbraw/zinc/89/24/00/582892400.db2.gz ZRQCFKLJVDQIBR-MRVPVSSYSA-N 0 0 197.190 0.372 20 30 ACEDRN COC[C@@H](C#N)OC(=O)c1ccoc1 785136740 582892403 /nfs/dbraw/zinc/89/24/03/582892403.db2.gz KXFCDTFSMKJOOI-MRVPVSSYSA-N 0 0 195.174 0.975 20 30 ACEDRN C=CCOCC(=O)O[C@@H](C#N)COC 785307394 582892478 /nfs/dbraw/zinc/89/24/78/582892478.db2.gz LEUIRVORDWQYND-QMMMGPOBSA-N 0 0 199.206 0.271 20 30 ACEDRN COC[C@H](C#N)OC(=O)c1cc[nH]c1 785362828 582892752 /nfs/dbraw/zinc/89/27/52/582892752.db2.gz JZJZLQSOLAIHBD-QMMMGPOBSA-N 0 0 194.190 0.710 20 30 ACEDRN COC[C@H](C#N)OC(=O)c1ccoc1 785136741 582892531 /nfs/dbraw/zinc/89/25/31/582892531.db2.gz KXFCDTFSMKJOOI-QMMMGPOBSA-N 0 0 195.174 0.975 20 30 ACEDRN COC[C@@H](C#N)OC(=O)[C@@H]1CCOC1 785245004 582892756 /nfs/dbraw/zinc/89/27/56/582892756.db2.gz TUEZQDAZIPKUCJ-HTQZYQBOSA-N 0 0 199.206 0.105 20 30 ACEDRN COC[C@@H](C#N)OC(=O)c1cc[nH]c1 785362816 582892598 /nfs/dbraw/zinc/89/25/98/582892598.db2.gz JZJZLQSOLAIHBD-MRVPVSSYSA-N 0 0 194.190 0.710 20 30 ACEDRN COC[C@H](C#N)OC(=O)c1cc[nH]n1 785165937 582892632 /nfs/dbraw/zinc/89/26/32/582892632.db2.gz WDXOOEJNSBFOKP-LURJTMIESA-N 0 0 195.178 0.105 20 30 ACEDRN COC[C@@H](C#N)OC(=O)[C@H]1CCOC1 785245008 582892660 /nfs/dbraw/zinc/89/26/60/582892660.db2.gz TUEZQDAZIPKUCJ-JGVFFNPUSA-N 0 0 199.206 0.105 20 30 ACEDRN COC[C@H](C#N)OC(=O)C1=COCC1 785329442 582892687 /nfs/dbraw/zinc/89/26/87/582892687.db2.gz ZRQCFKLJVDQIBR-QMMMGPOBSA-N 0 0 197.190 0.372 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@H]1CCOC1 785245014 582892745 /nfs/dbraw/zinc/89/27/45/582892745.db2.gz TUEZQDAZIPKUCJ-YUMQZZPRSA-N 0 0 199.206 0.105 20 30 ACEDRN C#CCOCCNC(=O)OCC1CC1 785180710 582892774 /nfs/dbraw/zinc/89/27/74/582892774.db2.gz ADSNTCNKFYKXJK-UHFFFAOYSA-N 0 0 197.234 0.772 20 30 ACEDRN COC[C@H](C#N)OC(=O)[C@@H]1CCOC1 785245012 582892779 /nfs/dbraw/zinc/89/27/79/582892779.db2.gz TUEZQDAZIPKUCJ-SFYZADRCSA-N 0 0 199.206 0.105 20 30 ACEDRN C=CCOCC(=O)O[C@H](C#N)COC 785307393 582892782 /nfs/dbraw/zinc/89/27/82/582892782.db2.gz LEUIRVORDWQYND-MRVPVSSYSA-N 0 0 199.206 0.271 20 30 ACEDRN C=C[C@](C)(CC)C(=O)Nn1cnnc1 785421266 582893200 /nfs/dbraw/zinc/89/32/00/582893200.db2.gz BNFNCMAUYNHPEP-SECBINFHSA-N 0 0 194.238 0.951 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)Nn1cnnc1 785421276 582893274 /nfs/dbraw/zinc/89/32/74/582893274.db2.gz BNFNCMAUYNHPEP-VIFPVBQESA-N 0 0 194.238 0.951 20 30 ACEDRN C#CCCOC(=O)CNC(=O)OCC 785666445 582893330 /nfs/dbraw/zinc/89/33/30/582893330.db2.gz YAUTZLQNMULSKN-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN CC#CCOC(=O)CNC(=O)OCC 785666203 582893432 /nfs/dbraw/zinc/89/34/32/582893432.db2.gz URTQVWDLRMSCKE-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#CCOCCC(=O)NC[C@@H](C)OC 785427355 582893553 /nfs/dbraw/zinc/89/35/53/582893553.db2.gz LYTFHIKSBINKCZ-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN Cn1cc(NC(=O)NCCC#N)cn1 785650161 582893568 /nfs/dbraw/zinc/89/35/68/582893568.db2.gz CIAOCFKEDJUANA-UHFFFAOYSA-N 0 0 193.210 0.455 20 30 ACEDRN C#CCOCCC(=O)NC[C@H](C)OC 785427356 582893585 /nfs/dbraw/zinc/89/35/85/582893585.db2.gz LYTFHIKSBINKCZ-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCCn1c(C)nc(C#N)c1C#N 785461684 582893623 /nfs/dbraw/zinc/89/36/23/582893623.db2.gz UBBPABKMWDWWAP-UHFFFAOYSA-N 0 0 184.202 0.958 20 30 ACEDRN C=C[C@](C)(CC)C(=O)OCC(=O)NC 785756562 582893802 /nfs/dbraw/zinc/89/38/02/582893802.db2.gz BMOVMUUDJFTDHP-SNVBAGLBSA-N 0 0 199.250 0.878 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1ccn(C)n1 785684160 582893871 /nfs/dbraw/zinc/89/38/71/582893871.db2.gz YJKKKOJSVYLPDA-SSDOTTSWSA-N 0 0 193.206 0.879 20 30 ACEDRN CC#CCCOC(=O)c1ccn(C)n1 785683574 582894045 /nfs/dbraw/zinc/89/40/45/582894045.db2.gz VURYXQZHOADAQN-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1ccn(C)n1 785684165 582894056 /nfs/dbraw/zinc/89/40/56/582894056.db2.gz YJKKKOJSVYLPDA-ZETCQYMHSA-N 0 0 193.206 0.879 20 30 ACEDRN C[C@@H]1CC[C@@H](C)N1CC(=O)OCC#N 785727900 582894077 /nfs/dbraw/zinc/89/40/77/582894077.db2.gz KBQMWKHVUKQNDU-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](C)[C@@H]1CO 785706163 582894087 /nfs/dbraw/zinc/89/40/87/582894087.db2.gz WSPZKCPIGKRUQC-IUCAKERBSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](C)[C@H]1CO 785706164 582894088 /nfs/dbraw/zinc/89/40/88/582894088.db2.gz WSPZKCPIGKRUQC-RKDXNWHRSA-N 0 0 196.250 0.032 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)OCC(=O)NC 785756560 582894143 /nfs/dbraw/zinc/89/41/43/582894143.db2.gz BMOVMUUDJFTDHP-JTQLQIEISA-N 0 0 199.250 0.878 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](C)[C@@H]1CO 785706161 582894163 /nfs/dbraw/zinc/89/41/63/582894163.db2.gz WSPZKCPIGKRUQC-BDAKNGLRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](C)[C@H]1CO 785706162 582894194 /nfs/dbraw/zinc/89/41/94/582894194.db2.gz WSPZKCPIGKRUQC-DTWKUNHWSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1ncnn1CC 785833794 582894203 /nfs/dbraw/zinc/89/42/03/582894203.db2.gz ZGFRLCSJMLJNTH-SECBINFHSA-N 0 0 192.266 0.752 20 30 ACEDRN C#C[C@H](C)N(C)Cc1ncnn1CC 785833797 582894239 /nfs/dbraw/zinc/89/42/39/582894239.db2.gz ZGFRLCSJMLJNTH-VIFPVBQESA-N 0 0 192.266 0.752 20 30 ACEDRN C#CCN(CC)Cc1ncnn1CC 785698938 582894327 /nfs/dbraw/zinc/89/43/27/582894327.db2.gz XAKDOBRTASDERZ-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN Cn1ccc(NC(=O)NCCC#N)n1 785764228 582894366 /nfs/dbraw/zinc/89/43/66/582894366.db2.gz UCVFMSRSHCFEMK-UHFFFAOYSA-N 0 0 193.210 0.455 20 30 ACEDRN C[C@H]1CC[C@@H](C)N1CC(=O)OCC#N 785727889 582894488 /nfs/dbraw/zinc/89/44/88/582894488.db2.gz KBQMWKHVUKQNDU-DTORHVGOSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCOC(=O)CCCC(=O)N(C)C 785834568 582894500 /nfs/dbraw/zinc/89/45/00/582894500.db2.gz OBLATGJTXYDFLK-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C[C@H]1CC[C@H](C)N1CC(=O)OCC#N 785727896 582894527 /nfs/dbraw/zinc/89/45/27/582894527.db2.gz KBQMWKHVUKQNDU-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C=CCCOC(=O)[C@H]1NC(=O)O[C@@H]1C 786067549 582894625 /nfs/dbraw/zinc/89/46/25/582894625.db2.gz RDBKPYVTTMYSSJ-RQJHMYQMSA-N 0 0 199.206 0.603 20 30 ACEDRN C=C(C)COC(=O)[C@H]1NC(=O)O[C@H]1C 786068288 582894635 /nfs/dbraw/zinc/89/46/35/582894635.db2.gz GCQUNDYZAIHYQB-BQBZGAKWSA-N 0 0 199.206 0.603 20 30 ACEDRN CC#CCOC(=O)[C@H]1NC(=O)O[C@H]1C 786074987 582894655 /nfs/dbraw/zinc/89/46/55/582894655.db2.gz PWRBZFYBDQKTPD-BQBZGAKWSA-N 0 0 197.190 0.050 20 30 ACEDRN C[C@H](C#N)OC(=O)c1ccc(C#N)[nH]1 786086113 582894684 /nfs/dbraw/zinc/89/46/84/582894684.db2.gz AUCHCMIDSXWVGL-ZCFIWIBFSA-N 0 0 189.174 0.955 20 30 ACEDRN C=CCCN(C)Cn1ncn(C)c1=O 786102789 582894723 /nfs/dbraw/zinc/89/47/23/582894723.db2.gz VFDAKITZMRSFFF-UHFFFAOYSA-N 0 0 196.254 0.047 20 30 ACEDRN C#CCOC(=O)c1cc(C)nnc1C 786026833 582894859 /nfs/dbraw/zinc/89/48/59/582894859.db2.gz YXBOUIOEBBALIL-UHFFFAOYSA-N 0 0 190.202 0.883 20 30 ACEDRN CC#CCOC(=O)[C@@H]1NC(=O)O[C@@H]1C 786074992 582894949 /nfs/dbraw/zinc/89/49/49/582894949.db2.gz PWRBZFYBDQKTPD-RNFRBKRXSA-N 0 0 197.190 0.050 20 30 ACEDRN C#CCNC(=O)N1CC[C@](F)(C#N)C1 786035325 582894952 /nfs/dbraw/zinc/89/49/52/582894952.db2.gz BBILAFBRJUVDIX-VIFPVBQESA-N 0 0 195.197 0.267 20 30 ACEDRN C#CCCCNC(=O)NC[C@H](C)OC 785870922 582894975 /nfs/dbraw/zinc/89/49/75/582894975.db2.gz VXEGIAIEYCMJOC-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN Cc1cc(C(=O)O[C@@H](C)C#N)ncn1 786110707 582894978 /nfs/dbraw/zinc/89/49/78/582894978.db2.gz QRZLGAQMBXWAGQ-ZETCQYMHSA-N 0 0 191.190 0.854 20 30 ACEDRN CC#CCOC(=O)[C@H]1NC(=O)O[C@@H]1C 786074994 582895017 /nfs/dbraw/zinc/89/50/17/582895017.db2.gz PWRBZFYBDQKTPD-RQJHMYQMSA-N 0 0 197.190 0.050 20 30 ACEDRN CC#CCOC(=O)[C@@H]1NC(=O)O[C@H]1C 786074991 582895057 /nfs/dbraw/zinc/89/50/57/582895057.db2.gz PWRBZFYBDQKTPD-NKWVEPMBSA-N 0 0 197.190 0.050 20 30 ACEDRN C=C(C)COC(=O)[C@H]1NC(=O)O[C@@H]1C 786068298 582895061 /nfs/dbraw/zinc/89/50/61/582895061.db2.gz GCQUNDYZAIHYQB-RQJHMYQMSA-N 0 0 199.206 0.603 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1ccc(C#N)[nH]1 786086112 582895141 /nfs/dbraw/zinc/89/51/41/582895141.db2.gz AUCHCMIDSXWVGL-LURJTMIESA-N 0 0 189.174 0.955 20 30 ACEDRN C#CCCCNC(=O)NC[C@@H](C)OC 785870920 582895159 /nfs/dbraw/zinc/89/51/59/582895159.db2.gz VXEGIAIEYCMJOC-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCCOC(=O)[C@H]1NC(=O)O[C@H]1C 786067546 582895162 /nfs/dbraw/zinc/89/51/62/582895162.db2.gz RDBKPYVTTMYSSJ-BQBZGAKWSA-N 0 0 199.206 0.603 20 30 ACEDRN Cc1cc(C(=O)O[C@H](C)C#N)ncn1 786110706 582895249 /nfs/dbraw/zinc/89/52/49/582895249.db2.gz QRZLGAQMBXWAGQ-SSDOTTSWSA-N 0 0 191.190 0.854 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1NC(=O)O[C@H]1C 786068290 582895320 /nfs/dbraw/zinc/89/53/20/582895320.db2.gz GCQUNDYZAIHYQB-NKWVEPMBSA-N 0 0 199.206 0.603 20 30 ACEDRN N#Cc1ccc(C(=O)OCCCO)[nH]1 786081659 582895371 /nfs/dbraw/zinc/89/53/71/582895371.db2.gz OIERLMUSDJSZNF-UHFFFAOYSA-N 0 0 194.190 0.426 20 30 ACEDRN Cc1cc(C(=O)OCC#N)c(C)nn1 786013137 582895492 /nfs/dbraw/zinc/89/54/92/582895492.db2.gz OCSAJUDZXALFHA-UHFFFAOYSA-N 0 0 191.190 0.774 20 30 ACEDRN C=CCCOC(=O)[C@@H]1NC(=O)O[C@H]1C 786067547 582895520 /nfs/dbraw/zinc/89/55/20/582895520.db2.gz RDBKPYVTTMYSSJ-NKWVEPMBSA-N 0 0 199.206 0.603 20 30 ACEDRN CC#CCOC(=O)c1cc(C)ncn1 786109082 582895546 /nfs/dbraw/zinc/89/55/46/582895546.db2.gz QCDZXAOFAQGOQL-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN C=CCCOC(=O)[C@@H]1NC(=O)O[C@@H]1C 786067548 582895567 /nfs/dbraw/zinc/89/55/67/582895567.db2.gz RDBKPYVTTMYSSJ-RNFRBKRXSA-N 0 0 199.206 0.603 20 30 ACEDRN N#CCCNC(=O)Nc1ccncn1 785976772 582895569 /nfs/dbraw/zinc/89/55/69/582895569.db2.gz DOURMAJHMKCORK-UHFFFAOYSA-N 0 0 191.194 0.512 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1NC(=O)O[C@@H]1C 786068295 582895588 /nfs/dbraw/zinc/89/55/88/582895588.db2.gz GCQUNDYZAIHYQB-RNFRBKRXSA-N 0 0 199.206 0.603 20 30 ACEDRN C#CCNC(=O)N1CC[C@@](F)(C#N)C1 786035323 582895590 /nfs/dbraw/zinc/89/55/90/582895590.db2.gz BBILAFBRJUVDIX-SECBINFHSA-N 0 0 195.197 0.267 20 30 ACEDRN N#C[C@]1(F)CCN([C@H]2CCOC2=O)C1 786435936 582895757 /nfs/dbraw/zinc/89/57/57/582895757.db2.gz JFNMGFYUJVAMEL-IONNQARKSA-N 0 0 198.197 0.239 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCC(=O)N1C 786179473 582895792 /nfs/dbraw/zinc/89/57/92/582895792.db2.gz YCTVJLMDFTYZGL-RNFRBKRXSA-N 0 0 196.206 0.062 20 30 ACEDRN C=CCCN(C)C(=O)C1=COCCO1 786224006 582895818 /nfs/dbraw/zinc/89/58/18/582895818.db2.gz UMHJAGHEJBDZGE-UHFFFAOYSA-N 0 0 197.234 0.909 20 30 ACEDRN N#C[C@@]1(F)CCN([C@H]2CCOC2=O)C1 786435935 582895893 /nfs/dbraw/zinc/89/58/93/582895893.db2.gz JFNMGFYUJVAMEL-CBAPKCEASA-N 0 0 198.197 0.239 20 30 ACEDRN N#C[C@]1(F)CCN([C@@H]2CCOC2=O)C1 786435937 582896016 /nfs/dbraw/zinc/89/60/16/582896016.db2.gz JFNMGFYUJVAMEL-VXNVDRBHSA-N 0 0 198.197 0.239 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CCC(=O)N1C 786179474 582896023 /nfs/dbraw/zinc/89/60/23/582896023.db2.gz YCTVJLMDFTYZGL-RQJHMYQMSA-N 0 0 196.206 0.062 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCC(=O)N1C 786176702 582896081 /nfs/dbraw/zinc/89/60/81/582896081.db2.gz VNVXSKXKLCOMQX-MRVPVSSYSA-N 0 0 195.218 0.174 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H]1CCC(=O)N1C 786179472 582896134 /nfs/dbraw/zinc/89/61/34/582896134.db2.gz YCTVJLMDFTYZGL-NKWVEPMBSA-N 0 0 196.206 0.062 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@H]1CCC(=O)N1C 786179471 582896357 /nfs/dbraw/zinc/89/63/57/582896357.db2.gz YCTVJLMDFTYZGL-BQBZGAKWSA-N 0 0 196.206 0.062 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1cnn(C)n1 786185231 582896385 /nfs/dbraw/zinc/89/63/85/582896385.db2.gz NMWWRLDDWOVZNW-ZETCQYMHSA-N 0 0 194.238 0.510 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1cnn(C)n1 786185188 582896441 /nfs/dbraw/zinc/89/64/41/582896441.db2.gz NMWWRLDDWOVZNW-SSDOTTSWSA-N 0 0 194.238 0.510 20 30 ACEDRN C=C(C)COC(=O)[C@H]1CCC(=O)N1C 786175921 582896446 /nfs/dbraw/zinc/89/64/46/582896446.db2.gz NAJMZBSTZLJHES-MRVPVSSYSA-N 0 0 197.234 0.727 20 30 ACEDRN C#CCCOC(=O)[C@H]1CCC(=O)N1C 786179433 582896463 /nfs/dbraw/zinc/89/64/63/582896463.db2.gz WUOAGJWXRRWBAT-MRVPVSSYSA-N 0 0 195.218 0.174 20 30 ACEDRN N#C[C@@]1(F)CCN([C@@H]2CCOC2=O)C1 786435934 582896514 /nfs/dbraw/zinc/89/65/14/582896514.db2.gz JFNMGFYUJVAMEL-APPZFPTMSA-N 0 0 198.197 0.239 20 30 ACEDRN COC/C=C/C(=O)O[C@@H](C#N)COC 786618887 582896799 /nfs/dbraw/zinc/89/67/99/582896799.db2.gz XJMWBVXXRLHIKV-RTMURIBGSA-N 0 0 199.206 0.271 20 30 ACEDRN COC/C=C\C(=O)O[C@H](C#N)COC 786618888 582896880 /nfs/dbraw/zinc/89/68/80/582896880.db2.gz XJMWBVXXRLHIKV-TUUFMJSCSA-N 0 0 199.206 0.271 20 30 ACEDRN CC(C)CN(CCC#N)C(=O)[C@@H](C)O 786839289 582896882 /nfs/dbraw/zinc/89/68/82/582896882.db2.gz ZCVPNAGBUZVGDC-SECBINFHSA-N 0 0 198.266 0.765 20 30 ACEDRN COC/C=C\C(=O)O[C@@H](C#N)COC 786618892 582896910 /nfs/dbraw/zinc/89/69/10/582896910.db2.gz XJMWBVXXRLHIKV-VEMNSZJBSA-N 0 0 199.206 0.271 20 30 ACEDRN C#CCNC(=O)c1cnn(C(C)C)c1 786704508 582896983 /nfs/dbraw/zinc/89/69/83/582896983.db2.gz SYDPLNBAIVWNOS-UHFFFAOYSA-N 0 0 191.234 0.827 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1c[nH]c(C#N)c1 786900052 582897031 /nfs/dbraw/zinc/89/70/31/582897031.db2.gz MUEPCPJGSWZWNU-LURJTMIESA-N 0 0 189.174 0.955 20 30 ACEDRN COC/C=C/C(=O)O[C@H](C#N)COC 786618884 582897062 /nfs/dbraw/zinc/89/70/62/582897062.db2.gz XJMWBVXXRLHIKV-MPJRPATESA-N 0 0 199.206 0.271 20 30 ACEDRN CC(C)(C#N)CC(=O)OCCC(N)=O 786473666 582897099 /nfs/dbraw/zinc/89/70/99/582897099.db2.gz KNVFAXMFOKSXHZ-UHFFFAOYSA-N 0 0 198.222 0.345 20 30 ACEDRN C[C@H](C#N)OC(=O)c1c[nH]c(C#N)c1 786900065 582897326 /nfs/dbraw/zinc/89/73/26/582897326.db2.gz MUEPCPJGSWZWNU-ZCFIWIBFSA-N 0 0 189.174 0.955 20 30 ACEDRN CC(C)CN(CCC#N)C(=O)[C@H](C)O 786839353 582897331 /nfs/dbraw/zinc/89/73/31/582897331.db2.gz ZCVPNAGBUZVGDC-VIFPVBQESA-N 0 0 198.266 0.765 20 30 ACEDRN C#CCN(CC)C(=O)CCCC(N)=O 787162038 582898168 /nfs/dbraw/zinc/89/81/68/582898168.db2.gz HACVOPVDFWQNPR-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN N#Cc1nccc(N2CC3(CC3)C2)n1 848715318 583170020 /nfs/dbraw/zinc/17/00/20/583170020.db2.gz URVPGXCLCUEQDQ-UHFFFAOYSA-N 0 0 186.218 0.948 20 30 ACEDRN N#Cc1cc(C(=O)OCCCO)c[nH]1 786900739 582898401 /nfs/dbraw/zinc/89/84/01/582898401.db2.gz KIPMKHXEUHDLKC-UHFFFAOYSA-N 0 0 194.190 0.426 20 30 ACEDRN CC[C@H](CCO)NC(=O)NCCC#N 787350711 582898724 /nfs/dbraw/zinc/89/87/24/582898724.db2.gz BRABVWVWYCITDY-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN CON(C)c1ccnc(C#N)n1 848642977 583170066 /nfs/dbraw/zinc/17/00/66/583170066.db2.gz OHWXANCVWYSKIH-UHFFFAOYSA-N 0 0 164.168 0.346 20 30 ACEDRN CC[C@@H](CCO)NC(=O)NCCC#N 787350712 582898847 /nfs/dbraw/zinc/89/88/47/582898847.db2.gz BRABVWVWYCITDY-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN COC(=O)[C@@H]1CCN(CCC#N)[C@@H]1C 787323558 582898885 /nfs/dbraw/zinc/89/88/85/582898885.db2.gz DPBWSNMOWBDNSA-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN COC(C)(C)CNC(=O)NCCC#N 787352462 582899210 /nfs/dbraw/zinc/89/92/10/582899210.db2.gz UDYOTTDRPNVQKK-UHFFFAOYSA-N 0 0 199.254 0.624 20 30 ACEDRN COC[C@@H](C)CNC(=O)NCCC#N 787354801 582899216 /nfs/dbraw/zinc/89/92/16/582899216.db2.gz WMKBBJPGUWFTLV-QMMMGPOBSA-N 0 0 199.254 0.482 20 30 ACEDRN N#Cc1nccc(NC(CF)CF)n1 848715040 583170274 /nfs/dbraw/zinc/17/02/74/583170274.db2.gz LPSJFGXRCOXMOJ-UHFFFAOYSA-N 0 0 198.176 0.490 20 30 ACEDRN CO[C@H](C)CCNC(=O)NCCC#N 787356297 582899323 /nfs/dbraw/zinc/89/93/23/582899323.db2.gz OWVWWUFPHLBSQB-MRVPVSSYSA-N 0 0 199.254 0.624 20 30 ACEDRN C[C@@H]1C[C@H](O)CN1C(=O)NCCC#N 787355766 582899362 /nfs/dbraw/zinc/89/93/62/582899362.db2.gz KJFRQWFOYVJXFX-SFYZADRCSA-N 0 0 197.238 0.065 20 30 ACEDRN N#CCCCCNC(=O)NCCC#N 787354383 582899387 /nfs/dbraw/zinc/89/93/87/582899387.db2.gz BWOIAZCBIMRCHN-UHFFFAOYSA-N 0 0 194.238 0.893 20 30 ACEDRN N#CCCNC(=O)N(CCO)C1CC1 787354486 582899400 /nfs/dbraw/zinc/89/94/00/582899400.db2.gz KYCMCQDPOOBSGW-UHFFFAOYSA-N 0 0 197.238 0.066 20 30 ACEDRN C#CCCCNC(=O)NCCCCO 787267947 582899428 /nfs/dbraw/zinc/89/94/28/582899428.db2.gz RUJINPBFEXKXRN-UHFFFAOYSA-N 0 0 198.266 0.472 20 30 ACEDRN CC(C)(C#N)CNC(=O)NCCC#N 787351689 582899443 /nfs/dbraw/zinc/89/94/43/582899443.db2.gz RMWLKWDGGHAHEX-UHFFFAOYSA-N 0 0 194.238 0.749 20 30 ACEDRN CO[C@@H](C)CCNC(=O)NCCC#N 787356298 582899445 /nfs/dbraw/zinc/89/94/45/582899445.db2.gz OWVWWUFPHLBSQB-QMMMGPOBSA-N 0 0 199.254 0.624 20 30 ACEDRN C#CCCCCCC(=O)NOCCO 787291856 582899533 /nfs/dbraw/zinc/89/95/33/582899533.db2.gz BZPQVGOMCUMKNC-UHFFFAOYSA-N 0 0 199.250 0.610 20 30 ACEDRN COC(=O)[C@H]1CCN(CCC#N)[C@H]1C 787323557 582899542 /nfs/dbraw/zinc/89/95/42/582899542.db2.gz DPBWSNMOWBDNSA-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H]1C[C@@H](O)CN1C(=O)NCCC#N 787355761 582899550 /nfs/dbraw/zinc/89/95/50/582899550.db2.gz KJFRQWFOYVJXFX-HTQZYQBOSA-N 0 0 197.238 0.065 20 30 ACEDRN C=CCC(CC=C)C(=O)NOCCO 787299498 582899612 /nfs/dbraw/zinc/89/96/12/582899612.db2.gz HKYRWEBTCRQCDM-UHFFFAOYSA-N 0 0 199.250 0.795 20 30 ACEDRN C=CCN(C)CN1C[C@@H](OC)CC1=O 787235614 582899632 /nfs/dbraw/zinc/89/96/32/582899632.db2.gz NYRDXIOGPUKLLO-VIFPVBQESA-N 0 0 198.266 0.309 20 30 ACEDRN COC(=O)[C@@H]1CCN(CCC#N)[C@H]1C 787323556 582899659 /nfs/dbraw/zinc/89/96/59/582899659.db2.gz DPBWSNMOWBDNSA-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN COC(=O)[C@H]1CCN(CCC#N)[C@@H]1C 787323555 582899760 /nfs/dbraw/zinc/89/97/60/582899760.db2.gz DPBWSNMOWBDNSA-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1C[C@@H](O)CN1C(=O)NCCC#N 787355764 582899826 /nfs/dbraw/zinc/89/98/26/582899826.db2.gz KJFRQWFOYVJXFX-JGVFFNPUSA-N 0 0 197.238 0.065 20 30 ACEDRN COC[C@H](C)CNC(=O)NCCC#N 787354800 582899833 /nfs/dbraw/zinc/89/98/33/582899833.db2.gz WMKBBJPGUWFTLV-MRVPVSSYSA-N 0 0 199.254 0.482 20 30 ACEDRN CCOCCC=NN1CCCNC1=O 788438799 582903269 /nfs/dbraw/zinc/90/32/69/582903269.db2.gz NDACVYLFKQZXAV-UHFFFAOYSA-N 0 0 199.254 0.814 20 30 ACEDRN C[C@H]1C[C@H](O)CN1C(=O)NCCC#N 787355768 582899910 /nfs/dbraw/zinc/89/99/10/582899910.db2.gz KJFRQWFOYVJXFX-YUMQZZPRSA-N 0 0 197.238 0.065 20 30 ACEDRN C=CCN(C)CN1C[C@H](OC)CC1=O 787235610 582899976 /nfs/dbraw/zinc/89/99/76/582899976.db2.gz NYRDXIOGPUKLLO-SECBINFHSA-N 0 0 198.266 0.309 20 30 ACEDRN N#Cc1cnccc1NC(=O)C(F)F 787379908 582900052 /nfs/dbraw/zinc/90/00/52/582900052.db2.gz QKCZWNQIMADYFA-UHFFFAOYSA-N 0 0 197.144 0.579 20 30 ACEDRN C[C@H](CCO)CNC(=O)NCCC#N 787363848 582900073 /nfs/dbraw/zinc/90/00/73/582900073.db2.gz SQYOXXXVOVDDAO-MRVPVSSYSA-N 0 0 199.254 0.218 20 30 ACEDRN COCC1(NC(=O)NCCC#N)CC1 787360067 582900077 /nfs/dbraw/zinc/90/00/77/582900077.db2.gz PRHBZVANJBYDHZ-UHFFFAOYSA-N 0 0 197.238 0.378 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCCC(N)=O 787576173 582900083 /nfs/dbraw/zinc/90/00/83/582900083.db2.gz AVMAXMSGDNUVBV-QMMMGPOBSA-N 0 0 196.250 0.170 20 30 ACEDRN C[C@H](O)C[C@@H](C)NC(=O)NCCC#N 787359342 582900099 /nfs/dbraw/zinc/90/00/99/582900099.db2.gz KFTAXPMYAIKOSV-SFYZADRCSA-N 0 0 199.254 0.359 20 30 ACEDRN CC(C)OCCNC(=O)NCCC#N 787359137 582900114 /nfs/dbraw/zinc/90/01/14/582900114.db2.gz XYSHSPOZSFLTKS-UHFFFAOYSA-N 0 0 199.254 0.624 20 30 ACEDRN N#CCCNC(=O)N1CCCOCC1 787358758 582900119 /nfs/dbraw/zinc/90/01/19/582900119.db2.gz RSOKNOHEQOWBDP-UHFFFAOYSA-N 0 0 197.238 0.332 20 30 ACEDRN CC[C@@H](COC)NC(=O)NCCC#N 787360000 582900122 /nfs/dbraw/zinc/90/01/22/582900122.db2.gz SMMCHQHCPPYUTB-QMMMGPOBSA-N 0 0 199.254 0.624 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CCCC(N)=O 787581435 582900151 /nfs/dbraw/zinc/90/01/51/582900151.db2.gz MSMWUEPXOAYGIE-QMMMGPOBSA-N 0 0 196.250 0.122 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C(=O)OC)[C@H]1C 787503760 582900171 /nfs/dbraw/zinc/90/01/71/582900171.db2.gz KNYLIQVROIDYDL-HTQZYQBOSA-N 0 0 195.218 0.030 20 30 ACEDRN C#CCN(C(=O)NCCC#N)C1CC1 787358741 582900200 /nfs/dbraw/zinc/90/02/00/582900200.db2.gz QGEHRASVZLQYAM-UHFFFAOYSA-N 0 0 191.234 0.707 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)NCCC#N 787370922 582900287 /nfs/dbraw/zinc/90/02/87/582900287.db2.gz RKHVSXVTYHESHM-QMMMGPOBSA-N 0 0 194.238 0.701 20 30 ACEDRN Cc1oc(CO)cc1C(=O)OCC#N 805834010 582900298 /nfs/dbraw/zinc/90/02/98/582900298.db2.gz GOQJFVZUNRFSAV-UHFFFAOYSA-N 0 0 195.174 0.761 20 30 ACEDRN C#CCOC(=O)c1cc(CO)oc1C 805836179 582900304 /nfs/dbraw/zinc/90/03/04/582900304.db2.gz PQZYUUYATJTGNV-UHFFFAOYSA-N 0 0 194.186 0.870 20 30 ACEDRN N#CCCNC(=O)NC1(CO)CCC1 787366402 582900352 /nfs/dbraw/zinc/90/03/52/582900352.db2.gz QXPWUEJVKGXFNW-UHFFFAOYSA-N 0 0 197.238 0.114 20 30 ACEDRN C[C@@]1(O)CCN(C(=O)NCCC#N)C1 787359254 582900377 /nfs/dbraw/zinc/90/03/77/582900377.db2.gz GADXFUOPHFIMGK-SECBINFHSA-N 0 0 197.238 0.066 20 30 ACEDRN COCC[C@@H](C)NC(=O)NCCC#N 787358742 582900391 /nfs/dbraw/zinc/90/03/91/582900391.db2.gz QGNYIQHDNLNPNQ-MRVPVSSYSA-N 0 0 199.254 0.624 20 30 ACEDRN N#CCCNC(=O)NCC1(O)CCC1 787356293 582900399 /nfs/dbraw/zinc/90/03/99/582900399.db2.gz ORYZUMMSFCRPTA-UHFFFAOYSA-N 0 0 197.238 0.114 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CCCC(N)=O 787581434 582900411 /nfs/dbraw/zinc/90/04/11/582900411.db2.gz MSMWUEPXOAYGIE-MRVPVSSYSA-N 0 0 196.250 0.122 20 30 ACEDRN CCC[C@@H](O)CNC(=O)NCCC#N 787360135 582900416 /nfs/dbraw/zinc/90/04/16/582900416.db2.gz YZTHKKIJJIVQJJ-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C#CC(C)(C)NC(=O)CCCC(N)=O 787363927 582900440 /nfs/dbraw/zinc/90/04/40/582900440.db2.gz WJNILAKPYYVUFU-UHFFFAOYSA-N 0 0 196.250 0.170 20 30 ACEDRN C[C@@H](CCCO)NC(=O)NCCC#N 787359895 582900443 /nfs/dbraw/zinc/90/04/43/582900443.db2.gz ORUOZHRLWUKJLZ-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN C#CC(=O)N1CC[C@H](C(=O)OC)[C@@H]1C 787503768 582900444 /nfs/dbraw/zinc/90/04/44/582900444.db2.gz KNYLIQVROIDYDL-YUMQZZPRSA-N 0 0 195.218 0.030 20 30 ACEDRN CCN(CCCO)C(=O)NCCC#N 787357881 582900445 /nfs/dbraw/zinc/90/04/45/582900445.db2.gz UZJQXMHGYILWNU-UHFFFAOYSA-N 0 0 199.254 0.314 20 30 ACEDRN CCN(CCOC)C(=O)NCCC#N 787359350 582900448 /nfs/dbraw/zinc/90/04/48/582900448.db2.gz DKVBBMYAUQOXKM-UHFFFAOYSA-N 0 0 199.254 0.578 20 30 ACEDRN COC(=O)CCCC(=O)NCCC#N 787926320 582902104 /nfs/dbraw/zinc/90/21/04/582902104.db2.gz UQHXTSXHGMPJOY-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN COCCCCNC(=O)NCCC#N 787363359 582900466 /nfs/dbraw/zinc/90/04/66/582900466.db2.gz DWVBVGHTTISEIJ-UHFFFAOYSA-N 0 0 199.254 0.626 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cccc(=O)[nH]1 787543112 582900470 /nfs/dbraw/zinc/90/04/70/582900470.db2.gz GPLRNLMCLBKPBK-ZCFIWIBFSA-N 0 0 192.174 0.856 20 30 ACEDRN CC[C@H](COC)NC(=O)NCCC#N 787359997 582900478 /nfs/dbraw/zinc/90/04/78/582900478.db2.gz SMMCHQHCPPYUTB-MRVPVSSYSA-N 0 0 199.254 0.624 20 30 ACEDRN C[C@H](O)CCN(C)C(=O)NCCC#N 787371483 582900479 /nfs/dbraw/zinc/90/04/79/582900479.db2.gz JMAIETRTFIHTCJ-QMMMGPOBSA-N 0 0 199.254 0.312 20 30 ACEDRN C[C@H](O)C[C@H](C)NC(=O)NCCC#N 787359471 582900484 /nfs/dbraw/zinc/90/04/84/582900484.db2.gz KFTAXPMYAIKOSV-YUMQZZPRSA-N 0 0 199.254 0.359 20 30 ACEDRN CCCN(CCO)C(=O)NCCC#N 787358516 582900487 /nfs/dbraw/zinc/90/04/87/582900487.db2.gz JVKBDRUKVGMLBJ-UHFFFAOYSA-N 0 0 199.254 0.314 20 30 ACEDRN CCOCCN(C)C(=O)NCCC#N 787358334 582900490 /nfs/dbraw/zinc/90/04/90/582900490.db2.gz AGRBDFPREIVAMU-UHFFFAOYSA-N 0 0 199.254 0.578 20 30 ACEDRN CCC[C@H](O)CNC(=O)NCCC#N 787360136 582900493 /nfs/dbraw/zinc/90/04/93/582900493.db2.gz YZTHKKIJJIVQJJ-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN COCC[C@H](C)NC(=O)NCCC#N 787358743 582900495 /nfs/dbraw/zinc/90/04/95/582900495.db2.gz QGNYIQHDNLNPNQ-QMMMGPOBSA-N 0 0 199.254 0.624 20 30 ACEDRN COCC(C)(C)NC(=O)NCCC#N 787366333 582900498 /nfs/dbraw/zinc/90/04/98/582900498.db2.gz OZEUSWIEVBRWBE-UHFFFAOYSA-N 0 0 199.254 0.624 20 30 ACEDRN C[C@@H](C[C@@H](C)O)NC(=O)NCCC#N 787359341 582900502 /nfs/dbraw/zinc/90/05/02/582900502.db2.gz KFTAXPMYAIKOSV-JGVFFNPUSA-N 0 0 199.254 0.359 20 30 ACEDRN C[C@@H](CCO)CNC(=O)NCCC#N 787363849 582900517 /nfs/dbraw/zinc/90/05/17/582900517.db2.gz SQYOXXXVOVDDAO-QMMMGPOBSA-N 0 0 199.254 0.218 20 30 ACEDRN CC[C@H](O)CCNC(=O)NCCC#N 787359493 582900526 /nfs/dbraw/zinc/90/05/26/582900526.db2.gz KZUYFXAMSKAIID-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN CC(C)(CO)CNC(=O)NCCC#N 787359969 582900527 /nfs/dbraw/zinc/90/05/27/582900527.db2.gz XFUMTWYISZTBMG-UHFFFAOYSA-N 0 0 199.254 0.218 20 30 ACEDRN C#CC(=O)N1CC[C@H](C(=O)OC)[C@H]1C 787503767 582900533 /nfs/dbraw/zinc/90/05/33/582900533.db2.gz KNYLIQVROIDYDL-SFYZADRCSA-N 0 0 195.218 0.030 20 30 ACEDRN N#CCCNC(=O)NCc1ccoc1 787357930 582900617 /nfs/dbraw/zinc/90/06/17/582900617.db2.gz ZQUUQNYYVJIKAF-UHFFFAOYSA-N 0 0 193.206 0.992 20 30 ACEDRN C[C@@H](O)CCN(C)C(=O)NCCC#N 787371482 582900642 /nfs/dbraw/zinc/90/06/42/582900642.db2.gz JMAIETRTFIHTCJ-MRVPVSSYSA-N 0 0 199.254 0.312 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C(=O)OC)[C@@H]1C 787503765 582900655 /nfs/dbraw/zinc/90/06/55/582900655.db2.gz KNYLIQVROIDYDL-JGVFFNPUSA-N 0 0 195.218 0.030 20 30 ACEDRN C[C@H](CCCO)NC(=O)NCCC#N 787359892 582900656 /nfs/dbraw/zinc/90/06/56/582900656.db2.gz ORUOZHRLWUKJLZ-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN CC(C)(O)CCNC(=O)NCCC#N 787360128 582900682 /nfs/dbraw/zinc/90/06/82/582900682.db2.gz XNHVTHHWTZIQRJ-UHFFFAOYSA-N 0 0 199.254 0.360 20 30 ACEDRN CN(CC(C)(C)O)C(=O)NCCC#N 787360098 582900700 /nfs/dbraw/zinc/90/07/00/582900700.db2.gz ZWQJKPFWMCACKC-UHFFFAOYSA-N 0 0 199.254 0.312 20 30 ACEDRN C[C@@H](O)C[C@@H](C)NC(=O)NCCC#N 787359339 582900702 /nfs/dbraw/zinc/90/07/02/582900702.db2.gz KFTAXPMYAIKOSV-HTQZYQBOSA-N 0 0 199.254 0.359 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)NCCC#N 787370917 582900710 /nfs/dbraw/zinc/90/07/10/582900710.db2.gz RKHVSXVTYHESHM-MRVPVSSYSA-N 0 0 194.238 0.701 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cccc(=O)[nH]1 787543083 582900726 /nfs/dbraw/zinc/90/07/26/582900726.db2.gz GPLRNLMCLBKPBK-LURJTMIESA-N 0 0 192.174 0.856 20 30 ACEDRN C#CCCCNC(=O)CCCC(N)=O 787397078 582900735 /nfs/dbraw/zinc/90/07/35/582900735.db2.gz QHZMGZHIYXNKSS-UHFFFAOYSA-N 0 0 196.250 0.172 20 30 ACEDRN C[C@]1(O)CCN(C(=O)NCCC#N)C1 787359255 582900769 /nfs/dbraw/zinc/90/07/69/582900769.db2.gz GADXFUOPHFIMGK-VIFPVBQESA-N 0 0 197.238 0.066 20 30 ACEDRN CC[C@@H](O)CCNC(=O)NCCC#N 787359491 582900773 /nfs/dbraw/zinc/90/07/73/582900773.db2.gz KZUYFXAMSKAIID-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCCC(N)=O 787576172 582900801 /nfs/dbraw/zinc/90/08/01/582900801.db2.gz AVMAXMSGDNUVBV-MRVPVSSYSA-N 0 0 196.250 0.170 20 30 ACEDRN CC(C)[C@@H](CO)NC(=O)NCCC#N 787358919 582900803 /nfs/dbraw/zinc/90/08/03/582900803.db2.gz ROSRGMZJIHVPCI-MRVPVSSYSA-N 0 0 199.254 0.216 20 30 ACEDRN N#CCCNC(=O)NCc1cc[nH]n1 787370250 582900815 /nfs/dbraw/zinc/90/08/15/582900815.db2.gz IRYBSOLBXPPIGO-UHFFFAOYSA-N 0 0 193.210 0.123 20 30 ACEDRN COC(=O)C[C@H](C)C(=O)NCCC#N 787621494 582901050 /nfs/dbraw/zinc/90/10/50/582901050.db2.gz QWNGNOYLPGCSKI-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN N#CCCNC(=O)[C@@H]1C[C@@]12CCOC2 787621337 582901055 /nfs/dbraw/zinc/90/10/55/582901055.db2.gz ZVGDVTDADIUULR-WCBMZHEXSA-N 0 0 194.234 0.443 20 30 ACEDRN COCCC1(C(=O)NCCC#N)CC1 787621553 582901075 /nfs/dbraw/zinc/90/10/75/582901075.db2.gz UCKSOHQXUGLISJ-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CC1CC(C#N)(C(=O)NCCC#N)C1 787620499 582901083 /nfs/dbraw/zinc/90/10/83/582901083.db2.gz DZSXQIHPYJUWIQ-UHFFFAOYSA-N 0 0 191.234 0.956 20 30 ACEDRN N#CCCNC(=O)CCn1cccc1 787619861 582901088 /nfs/dbraw/zinc/90/10/88/582901088.db2.gz JRTNKADHGKESQM-UHFFFAOYSA-N 0 0 191.234 0.908 20 30 ACEDRN N#CCCNC(=O)[C@H]1C[C@@]12CCOC2 787621330 582901116 /nfs/dbraw/zinc/90/11/16/582901116.db2.gz ZVGDVTDADIUULR-PSASIEDQSA-N 0 0 194.234 0.443 20 30 ACEDRN C#CCC(C)(C)C(=O)NCCCCO 787615823 582901129 /nfs/dbraw/zinc/90/11/29/582901129.db2.gz PXWMUAPCJKARJE-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CC[C@H](C(=O)NCCC#N)C(=O)OC 787622578 582901144 /nfs/dbraw/zinc/90/11/44/582901144.db2.gz SBUKWAZMAKSDOT-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN CC1(OCC(=O)NCCC#N)CCC1 787623150 582901155 /nfs/dbraw/zinc/90/11/55/582901155.db2.gz AYPLHEIEFVDIJH-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN COC(=O)C[C@@H](C)C(=O)NCCC#N 787621493 582901156 /nfs/dbraw/zinc/90/11/56/582901156.db2.gz QWNGNOYLPGCSKI-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN C[C@](O)(CC(=O)NCCC#N)C1CC1 787619007 582901185 /nfs/dbraw/zinc/90/11/85/582901185.db2.gz MUIBZDDUUYHKHE-JTQLQIEISA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](C(=O)NCCC#N)C(=O)OC 787622585 582901188 /nfs/dbraw/zinc/90/11/88/582901188.db2.gz SBUKWAZMAKSDOT-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN N#CCCNC(=O)c1ccc(C=O)[nH]1 787622176 582901234 /nfs/dbraw/zinc/90/12/34/582901234.db2.gz GDWDCJWMYDXVNL-UHFFFAOYSA-N 0 0 191.190 0.471 20 30 ACEDRN CC(=O)OC(C)(C)C(=O)NCCC#N 787618961 582901252 /nfs/dbraw/zinc/90/12/52/582901252.db2.gz FFGRAWVXYJIZOK-UHFFFAOYSA-N 0 0 198.222 0.358 20 30 ACEDRN C=CCCOC(=O)CCn1ccnn1 787621307 582901264 /nfs/dbraw/zinc/90/12/64/582901264.db2.gz JLRJVNWTISODAI-UHFFFAOYSA-N 0 0 195.222 0.788 20 30 ACEDRN C[C@@](O)(CC(=O)NCCC#N)C1CC1 787619008 582901269 /nfs/dbraw/zinc/90/12/69/582901269.db2.gz MUIBZDDUUYHKHE-SNVBAGLBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC1(C(=O)NCCC#N)CCOCC1 787619006 582901274 /nfs/dbraw/zinc/90/12/74/582901274.db2.gz MQCMINFRSJQIGM-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCNC(=O)[C@@H]1C[C@]12CCOC2 787621339 582901299 /nfs/dbraw/zinc/90/12/99/582901299.db2.gz ZVGDVTDADIUULR-WPRPVWTQSA-N 0 0 194.234 0.443 20 30 ACEDRN N#CCCNC(=O)[C@H]1C[C@]12CCOC2 787621333 582901302 /nfs/dbraw/zinc/90/13/02/582901302.db2.gz ZVGDVTDADIUULR-SCZZXKLOSA-N 0 0 194.234 0.443 20 30 ACEDRN C=CCOCCCC(=O)NCCC#N 787621614 582901369 /nfs/dbraw/zinc/90/13/69/582901369.db2.gz ZIZGNHGDUPBQDQ-UHFFFAOYSA-N 0 0 196.250 0.999 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)NC(C)C 787998113 582901754 /nfs/dbraw/zinc/90/17/54/582901754.db2.gz XCAYGJSYCYEWFX-UHFFFAOYSA-N 0 0 196.294 0.855 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)NC1CC1 788000320 582901775 /nfs/dbraw/zinc/90/17/75/582901775.db2.gz UQPKAWHQZMXIRQ-UHFFFAOYSA-N 0 0 194.278 0.609 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)NCC=C 787997812 582901825 /nfs/dbraw/zinc/90/18/25/582901825.db2.gz SCKPMWGZYSIDGN-UHFFFAOYSA-N 0 0 194.278 0.632 20 30 ACEDRN C#CCCOC(=O)C1CN(C(C)=O)C1 788164171 582901888 /nfs/dbraw/zinc/90/18/88/582901888.db2.gz XRLKUSCSDYGUGD-UHFFFAOYSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CCN1CCN(c2ncc[nH]2)CC1 788005261 582902006 /nfs/dbraw/zinc/90/20/06/582902006.db2.gz VNIPSYOIIDKYHK-UHFFFAOYSA-N 0 0 190.250 0.165 20 30 ACEDRN C#CCn1cc(CNC(=O)CC)cn1 788217715 582902019 /nfs/dbraw/zinc/90/20/19/582902019.db2.gz QXQFECROBXYVAA-UHFFFAOYSA-N 0 0 191.234 0.543 20 30 ACEDRN C#CC(C)(C)N(C)Cc1nncn1C 788001100 582902246 /nfs/dbraw/zinc/90/22/46/582902246.db2.gz YXVYCKTUNGTERI-UHFFFAOYSA-N 0 0 192.266 0.659 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1cccnc1 788451763 582902511 /nfs/dbraw/zinc/90/25/11/582902511.db2.gz CUDUZNUEHYWOEF-JTQLQIEISA-N 0 0 191.234 0.794 20 30 ACEDRN C[C@H]1CC(=NN[C@@H]2CCOC2)CCO1 788444894 582902539 /nfs/dbraw/zinc/90/25/39/582902539.db2.gz FNNIVTOYAOQPKV-WCBMZHEXSA-N 0 0 198.266 0.920 20 30 ACEDRN COCC(=NN[C@H]1CCOC1)C1CC1 788439207 582902545 /nfs/dbraw/zinc/90/25/45/582902545.db2.gz JTSBOVWECHJLCW-VIFPVBQESA-N 0 0 198.266 0.777 20 30 ACEDRN Cn1cc(C=NN[C@H]2CCOC2)cn1 788448620 582902556 /nfs/dbraw/zinc/90/25/56/582902556.db2.gz XQBVPHZZKIZBTM-VIFPVBQESA-N 0 0 194.238 0.133 20 30 ACEDRN CC(N=N[C@@H]1CCOC1)[C@H]1CCCO1 788455231 582902644 /nfs/dbraw/zinc/90/26/44/582902644.db2.gz FGAPDHAXXCZKJS-NXEZZACHSA-N 0 0 198.266 0.920 20 30 ACEDRN C1CC(CN=N[C@H]2CCOC2)CCO1 788456254 582902661 /nfs/dbraw/zinc/90/26/61/582902661.db2.gz LDCZTXGTIXIUFR-JTQLQIEISA-N 0 0 198.266 0.777 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1ccccn1 788455590 582902666 /nfs/dbraw/zinc/90/26/66/582902666.db2.gz GUKQQKCPBDSLKO-SNVBAGLBSA-N 0 0 191.234 0.794 20 30 ACEDRN CC(=NN[C@H]1CCOC1)[C@@H]1CCCO1 788455232 582902699 /nfs/dbraw/zinc/90/26/99/582902699.db2.gz FGAPDHAXXCZKJS-UWVGGRQHSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@@H]1CC(N=N[C@@H]2CCOC2)CCO1 788444889 582902773 /nfs/dbraw/zinc/90/27/73/582902773.db2.gz FNNIVTOYAOQPKV-PSASIEDQSA-N 0 0 198.266 0.920 20 30 ACEDRN C#CCNC(=O)N1CC(C)(COC)C1 788382836 582902797 /nfs/dbraw/zinc/90/27/97/582902797.db2.gz HHQSZWRNMJPRDO-UHFFFAOYSA-N 0 0 196.250 0.298 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1cccnc1 788451764 582902804 /nfs/dbraw/zinc/90/28/04/582902804.db2.gz CUDUZNUEHYWOEF-SNVBAGLBSA-N 0 0 191.234 0.794 20 30 ACEDRN CC(=NN[C@@H]1CCOC1)c1ncc[nH]1 788439556 582902818 /nfs/dbraw/zinc/90/28/18/582902818.db2.gz BDURNPFTKHGSLC-MRVPVSSYSA-N 0 0 194.238 0.512 20 30 ACEDRN CC(=NN[C@H]1CCOC1)c1ncc[nH]1 788439558 582902841 /nfs/dbraw/zinc/90/28/41/582902841.db2.gz BDURNPFTKHGSLC-QMMMGPOBSA-N 0 0 194.238 0.512 20 30 ACEDRN OC1CCC(N=N[C@@H]2CCOC2)CC1 788445565 582902843 /nfs/dbraw/zinc/90/28/43/582902843.db2.gz GSKRPSXTGNVLPX-YHMJZVADSA-N 0 0 198.266 0.656 20 30 ACEDRN COCC(=NN[C@@H]1CCOC1)C1CC1 788439206 582902868 /nfs/dbraw/zinc/90/28/68/582902868.db2.gz JTSBOVWECHJLCW-SECBINFHSA-N 0 0 198.266 0.777 20 30 ACEDRN Cn1ccc(C=NN[C@H]2CCOC2)c1 788444370 582902973 /nfs/dbraw/zinc/90/29/73/582902973.db2.gz AVTNEVXHSJHKKU-JTQLQIEISA-N 0 0 193.250 0.738 20 30 ACEDRN C1COCCC(=NN[C@H]2CCOC2)C1 788446969 582902975 /nfs/dbraw/zinc/90/29/75/582902975.db2.gz MJSXAMWODWKUIZ-JTQLQIEISA-N 0 0 198.266 0.921 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1ccncc1 788455166 582902984 /nfs/dbraw/zinc/90/29/84/582902984.db2.gz DNHBBPZKBQHAQT-SNVBAGLBSA-N 0 0 191.234 0.794 20 30 ACEDRN C[C@H]1CC(=NN[C@H]2CCOC2)CCO1 788444895 582902985 /nfs/dbraw/zinc/90/29/85/582902985.db2.gz FNNIVTOYAOQPKV-WPRPVWTQSA-N 0 0 198.266 0.920 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1ccncc1 788455164 582903004 /nfs/dbraw/zinc/90/30/04/582903004.db2.gz DNHBBPZKBQHAQT-JTQLQIEISA-N 0 0 191.234 0.794 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1ccccn1 788455589 582903008 /nfs/dbraw/zinc/90/30/08/582903008.db2.gz GUKQQKCPBDSLKO-JTQLQIEISA-N 0 0 191.234 0.794 20 30 ACEDRN Cn1cncc1C=NN[C@@H]1CCOC1 788445405 582903009 /nfs/dbraw/zinc/90/30/09/582903009.db2.gz DHKCXDFOLJXUNK-MRVPVSSYSA-N 0 0 194.238 0.133 20 30 ACEDRN Cc1[nH]cnc1C=NN[C@H]1CCOC1 788452672 582903011 /nfs/dbraw/zinc/90/30/11/582903011.db2.gz RBPRICVGBWMABZ-QMMMGPOBSA-N 0 0 194.238 0.431 20 30 ACEDRN Cn1cncc1C=NN[C@H]1CCOC1 788445408 582903025 /nfs/dbraw/zinc/90/30/25/582903025.db2.gz DHKCXDFOLJXUNK-QMMMGPOBSA-N 0 0 194.238 0.133 20 30 ACEDRN Cn1nccc1C=NN[C@@H]1CCOC1 788451585 582903036 /nfs/dbraw/zinc/90/30/36/582903036.db2.gz AUUGEQHUZJSDFE-MRVPVSSYSA-N 0 0 194.238 0.133 20 30 ACEDRN Cn1ccc(C=NN[C@@H]2CCOC2)c1 788444373 582903061 /nfs/dbraw/zinc/90/30/61/582903061.db2.gz AVTNEVXHSJHKKU-SNVBAGLBSA-N 0 0 193.250 0.738 20 30 ACEDRN Cn1cc(C=NN[C@@H]2CCOC2)cn1 788448619 582903071 /nfs/dbraw/zinc/90/30/71/582903071.db2.gz XQBVPHZZKIZBTM-SECBINFHSA-N 0 0 194.238 0.133 20 30 ACEDRN C(=NN[C@@H]1CCOC1)C1CCOCC1 788456255 582903111 /nfs/dbraw/zinc/90/31/11/582903111.db2.gz LDCZTXGTIXIUFR-SNVBAGLBSA-N 0 0 198.266 0.777 20 30 ACEDRN C1COCCC(=NN[C@@H]2CCOC2)C1 788446971 582903125 /nfs/dbraw/zinc/90/31/25/582903125.db2.gz MJSXAMWODWKUIZ-SNVBAGLBSA-N 0 0 198.266 0.921 20 30 ACEDRN C[C@@H]1CC(N=N[C@H]2CCOC2)CCO1 788444892 582903194 /nfs/dbraw/zinc/90/31/94/582903194.db2.gz FNNIVTOYAOQPKV-SCZZXKLOSA-N 0 0 198.266 0.920 20 30 ACEDRN Cc1[nH]cnc1C=NN[C@@H]1CCOC1 788452671 582903197 /nfs/dbraw/zinc/90/31/97/582903197.db2.gz RBPRICVGBWMABZ-MRVPVSSYSA-N 0 0 194.238 0.431 20 30 ACEDRN OC1CCC(N=N[C@H]2CCOC2)CC1 788445563 582903207 /nfs/dbraw/zinc/90/32/07/582903207.db2.gz GSKRPSXTGNVLPX-RGURZIINSA-N 0 0 198.266 0.656 20 30 ACEDRN Cn1nccc1C=NN[C@H]1CCOC1 788451586 582903230 /nfs/dbraw/zinc/90/32/30/582903230.db2.gz AUUGEQHUZJSDFE-QMMMGPOBSA-N 0 0 194.238 0.133 20 30 ACEDRN C#CCNC(=O)N(C)CCCCCO 788381344 582903250 /nfs/dbraw/zinc/90/32/50/582903250.db2.gz DQMVNEQKEKJBJL-UHFFFAOYSA-N 0 0 198.266 0.424 20 30 ACEDRN CC(=NN[C@@H]1CCOC1)[C@@H]1CCCO1 788455234 582903302 /nfs/dbraw/zinc/90/33/02/582903302.db2.gz FGAPDHAXXCZKJS-ZJUUUORDSA-N 0 0 198.266 0.920 20 30 ACEDRN CC(=NN[C@H]1CCOC1)[C@H]1CCCO1 788455233 582903306 /nfs/dbraw/zinc/90/33/06/582903306.db2.gz FGAPDHAXXCZKJS-VHSXEESVSA-N 0 0 198.266 0.920 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CC[C@H](O)C1 788687155 582903725 /nfs/dbraw/zinc/90/37/25/582903725.db2.gz BFDBRLCZVIBXML-BDAKNGLRSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CC[C@H](O)C1 788687157 582903787 /nfs/dbraw/zinc/90/37/87/582903787.db2.gz BFDBRLCZVIBXML-IUCAKERBSA-N 0 0 196.250 0.080 20 30 ACEDRN C=CCNC(=O)COC(=O)CC(C)C 788593018 582903841 /nfs/dbraw/zinc/90/38/41/582903841.db2.gz DZDAJBBYIGHMFX-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CC[C@@H](O)C1 788687156 582903896 /nfs/dbraw/zinc/90/38/96/582903896.db2.gz BFDBRLCZVIBXML-DTWKUNHWSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CC[C@@H](O)C1 788687158 582903923 /nfs/dbraw/zinc/90/39/23/582903923.db2.gz BFDBRLCZVIBXML-RKDXNWHRSA-N 0 0 196.250 0.080 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CC1OCCO1 788660229 582903996 /nfs/dbraw/zinc/90/39/96/582903996.db2.gz CFJQMMXRYANFDA-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN C[C@H](CC#N)NC(=O)CC1OCCO1 788660225 582904043 /nfs/dbraw/zinc/90/40/43/582904043.db2.gz CFJQMMXRYANFDA-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN CCC(=Nn1cnnc1)c1cn[nH]c1 788929632 582904488 /nfs/dbraw/zinc/90/44/88/582904488.db2.gz XKSOKNSWEGAOEO-UHFFFAOYSA-N 0 0 190.210 0.664 20 30 ACEDRN CC=C(CC)C(O)=C(C#N)C(=O)NC 789348797 582905140 /nfs/dbraw/zinc/90/51/40/582905140.db2.gz RCTAUNJQODECOX-IPWDFOCMSA-N 0 0 194.234 0.798 20 30 ACEDRN CC=C(CC)C(O)=C(C#N)C(=O)NC 789348803 582905382 /nfs/dbraw/zinc/90/53/82/582905382.db2.gz RCTAUNJQODECOX-NZGHECTNSA-N 0 0 194.234 0.798 20 30 ACEDRN C#CCCN1CC(=O)N(CC2CC2)C1 789384136 582905506 /nfs/dbraw/zinc/90/55/06/582905506.db2.gz UQLIBRFEAJJQPO-UHFFFAOYSA-N 0 0 192.262 0.521 20 30 ACEDRN CC=C(CC)C(O)=C(C#N)C(=O)NC 789348807 582905731 /nfs/dbraw/zinc/90/57/31/582905731.db2.gz RCTAUNJQODECOX-RXLGXGPVSA-N 0 0 194.234 0.798 20 30 ACEDRN CC=C(CC)C(O)=C(C#N)C(=O)NC 789348805 582905828 /nfs/dbraw/zinc/90/58/28/582905828.db2.gz RCTAUNJQODECOX-RBMBQVQZSA-N 0 0 194.234 0.798 20 30 ACEDRN C#CCCOC(=O)[C@@H]1NC(=O)O[C@H]1C 789800522 582906040 /nfs/dbraw/zinc/90/60/40/582906040.db2.gz JGANWQDYFVCCJQ-NKWVEPMBSA-N 0 0 197.190 0.050 20 30 ACEDRN C#CCCOC(=O)[C@H]1NC(=O)O[C@@H]1C 789800525 582906219 /nfs/dbraw/zinc/90/62/19/582906219.db2.gz JGANWQDYFVCCJQ-RQJHMYQMSA-N 0 0 197.190 0.050 20 30 ACEDRN C=CCCCC(=O)N(CC)CC(N)=O 789696249 582906276 /nfs/dbraw/zinc/90/62/76/582906276.db2.gz XKDLBXZKHZVQKJ-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C#CCCOC(=O)[C@H]1NC(=O)O[C@H]1C 789800517 582906465 /nfs/dbraw/zinc/90/64/65/582906465.db2.gz JGANWQDYFVCCJQ-BQBZGAKWSA-N 0 0 197.190 0.050 20 30 ACEDRN C#CCCOC(=O)[C@@H]1NC(=O)O[C@@H]1C 789800523 582906468 /nfs/dbraw/zinc/90/64/68/582906468.db2.gz JGANWQDYFVCCJQ-RNFRBKRXSA-N 0 0 197.190 0.050 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1cnn(C)c1 789834820 582907117 /nfs/dbraw/zinc/90/71/17/582907117.db2.gz BCELPGDNHBLUAR-ZETCQYMHSA-N 0 0 192.222 0.563 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1ccn(C)n1 789836401 582907132 /nfs/dbraw/zinc/90/71/32/582907132.db2.gz ULTYJKAGORWGAN-SSDOTTSWSA-N 0 0 192.222 0.563 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1[nH]nnc1C 789951864 582907135 /nfs/dbraw/zinc/90/71/35/582907135.db2.gz YRDBLLBJFGMUJX-ZCFIWIBFSA-N 0 0 194.238 0.808 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1[nH]nnc1C 789951862 582907251 /nfs/dbraw/zinc/90/72/51/582907251.db2.gz YRDBLLBJFGMUJX-LURJTMIESA-N 0 0 194.238 0.808 20 30 ACEDRN C#CC(=O)NCCC1CC(OCC)C1 789855355 582907265 /nfs/dbraw/zinc/90/72/65/582907265.db2.gz LONSFTYNWXZNNL-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)N1CC[C@H]2C[C@H]2C1 851909706 583198754 /nfs/dbraw/zinc/19/87/54/583198754.db2.gz DZKBKVOLSUPZFB-IUCAKERBSA-N 0 0 178.235 0.671 20 30 ACEDRN C#CC(=O)N(C)Cc1ccc(C)cn1 789867863 582907303 /nfs/dbraw/zinc/90/73/03/582907303.db2.gz QXPCNIWOUYNJOS-UHFFFAOYSA-N 0 0 188.230 0.982 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1ccn(C)n1 789836404 582907393 /nfs/dbraw/zinc/90/73/93/582907393.db2.gz ULTYJKAGORWGAN-ZETCQYMHSA-N 0 0 192.222 0.563 20 30 ACEDRN C#CC(C)(C)NC(=O)c1[nH]nnc1C 789951574 582907426 /nfs/dbraw/zinc/90/74/26/582907426.db2.gz ZYAUEXZIFZHAPM-UHFFFAOYSA-N 0 0 192.222 0.255 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1cnn(C)c1 789834819 582907571 /nfs/dbraw/zinc/90/75/71/582907571.db2.gz BCELPGDNHBLUAR-SSDOTTSWSA-N 0 0 192.222 0.563 20 30 ACEDRN O=C(NO)c1n[nH]c2c1CCCCC2 789902143 582907613 /nfs/dbraw/zinc/90/76/13/582907613.db2.gz IWBOQRWDTKTSJP-UHFFFAOYSA-N 0 0 195.222 0.798 20 30 ACEDRN C#CCN(CC)C(=O)c1n[nH]nc1C 789912559 582907724 /nfs/dbraw/zinc/90/77/24/582907724.db2.gz VMXBZQZAXXDXCD-UHFFFAOYSA-N 0 0 192.222 0.208 20 30 ACEDRN C=C(C)CN(C)C(=O)c1n[nH]nc1C 790014901 582907887 /nfs/dbraw/zinc/90/78/87/582907887.db2.gz BREPSZWLWAIBCP-UHFFFAOYSA-N 0 0 194.238 0.761 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1[nH]nnc1C 790063535 582907897 /nfs/dbraw/zinc/90/78/97/582907897.db2.gz PNZWNJNGTVQHQK-ZETCQYMHSA-N 0 0 192.222 0.255 20 30 ACEDRN C#CCNC(=O)N[C@]1(CC)CCOC1 790116933 582907934 /nfs/dbraw/zinc/90/79/34/582907934.db2.gz AZAGOZFORQUAPT-SNVBAGLBSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCCCNC(=O)c1[nH]nnc1C 789961748 582907942 /nfs/dbraw/zinc/90/79/42/582907942.db2.gz OSVDCCDEYFSTOM-UHFFFAOYSA-N 0 0 192.222 0.256 20 30 ACEDRN CC(=NNC1CC1)c1ccc(=O)[nH]n1 790175685 582907958 /nfs/dbraw/zinc/90/79/58/582907958.db2.gz HQAIVRSBMKTGQV-UHFFFAOYSA-N 0 0 192.222 0.658 20 30 ACEDRN CC#CCCNC(=O)c1[nH]nnc1C 790016345 582907979 /nfs/dbraw/zinc/90/79/79/582907979.db2.gz VPXSURGJXZQDFD-UHFFFAOYSA-N 0 0 192.222 0.256 20 30 ACEDRN CN(CCC#N)C(=O)CC1OCCO1 789963917 582908023 /nfs/dbraw/zinc/90/80/23/582908023.db2.gz UPJGLEBEHKOCDB-UHFFFAOYSA-N 0 0 198.222 0.121 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1[nH]nnc1C 790063534 582908024 /nfs/dbraw/zinc/90/80/24/582908024.db2.gz PNZWNJNGTVQHQK-SSDOTTSWSA-N 0 0 192.222 0.255 20 30 ACEDRN C=CCCN(C)C(=O)c1n[nH]nc1C 790045219 582908028 /nfs/dbraw/zinc/90/80/28/582908028.db2.gz COOAGRAKXYZKKS-UHFFFAOYSA-N 0 0 194.238 0.761 20 30 ACEDRN CC(=NNC[C@@H](C)C#N)c1ncc[nH]1 790170400 582908065 /nfs/dbraw/zinc/90/80/65/582908065.db2.gz ADAPPYCDUVQRQB-ZETCQYMHSA-N 0 0 191.238 0.883 20 30 ACEDRN N#CCC(=O)N1CCCc2n[nH]cc21 790069466 582908075 /nfs/dbraw/zinc/90/80/75/582908075.db2.gz XKPOIYSPBKMPNS-UHFFFAOYSA-N 0 0 190.206 0.603 20 30 ACEDRN CC(=NNC[C@H](C)C#N)c1ncc[nH]1 790170361 582908099 /nfs/dbraw/zinc/90/80/99/582908099.db2.gz ADAPPYCDUVQRQB-SSDOTTSWSA-N 0 0 191.238 0.883 20 30 ACEDRN CC(=NN1CCOCC1)c1ncc[nH]1 790142941 582908114 /nfs/dbraw/zinc/90/81/14/582908114.db2.gz OMRRDUCVTPDHFI-UHFFFAOYSA-N 0 0 194.238 0.466 20 30 ACEDRN COC[C@@H](C)NN=C(C)c1ncc[nH]1 790174214 582908145 /nfs/dbraw/zinc/90/81/45/582908145.db2.gz QEFBLWDOTHQQBP-SSDOTTSWSA-N 0 0 196.254 0.758 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1n[nH]nc1C 790065796 582908156 /nfs/dbraw/zinc/90/81/56/582908156.db2.gz VSSCXPNANOKIBO-ZCFIWIBFSA-N 0 0 192.222 0.207 20 30 ACEDRN CCCNN=C(C)c1ccc(=O)[nH]n1 790158699 582908225 /nfs/dbraw/zinc/90/82/25/582908225.db2.gz UEJBDWLRSDKLIV-UHFFFAOYSA-N 0 0 194.238 0.906 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CC1OCCO1 789966338 582908252 /nfs/dbraw/zinc/90/82/52/582908252.db2.gz IKKBARXWUCOMNK-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN C#CCNC(=O)CCc1cncn1C 789971445 582908292 /nfs/dbraw/zinc/90/82/92/582908292.db2.gz PMKBSSJERXHUBO-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN COC[C@H](C)NN=C(C)c1ncc[nH]1 790174215 582908337 /nfs/dbraw/zinc/90/83/37/582908337.db2.gz QEFBLWDOTHQQBP-ZETCQYMHSA-N 0 0 196.254 0.758 20 30 ACEDRN C=CCNC(=O)COC(=O)C1CCC1 790093254 582908347 /nfs/dbraw/zinc/90/83/47/582908347.db2.gz GYFVDVGKHSGJPB-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1n[nH]nc1C 790065795 582908414 /nfs/dbraw/zinc/90/84/14/582908414.db2.gz VSSCXPNANOKIBO-LURJTMIESA-N 0 0 192.222 0.207 20 30 ACEDRN C#CCNC(=O)N[C@@]1(CC)CCOC1 790116932 582908426 /nfs/dbraw/zinc/90/84/26/582908426.db2.gz AZAGOZFORQUAPT-JTQLQIEISA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCOCCC(=O)N1CC(C)(C)C1 790239722 582909247 /nfs/dbraw/zinc/90/92/47/582909247.db2.gz TWPCCFVWVJKDNP-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN O=C1CC[C@H](C(=O)NO)n2cccc21 790520845 582909543 /nfs/dbraw/zinc/90/95/43/582909543.db2.gz GJGHBVXVFDXDTC-SSDOTTSWSA-N 0 0 194.190 0.511 20 30 ACEDRN C#CCN(C)Cc1ncnn1CCC 790348795 582909623 /nfs/dbraw/zinc/90/96/23/582909623.db2.gz PVRFXFCWEBUEPE-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN C#CCN(C)c1ncc([N+](=O)[O-])cn1 790776627 582909655 /nfs/dbraw/zinc/90/96/55/582909655.db2.gz SJNPUAHZZYSCIV-UHFFFAOYSA-N 0 0 192.178 0.454 20 30 ACEDRN C#CCNC(=O)NCCC1(O)CCC1 790620088 582909677 /nfs/dbraw/zinc/90/96/77/582909677.db2.gz VEWGUSRGKVSXJF-UHFFFAOYSA-N 0 0 196.250 0.224 20 30 ACEDRN Cn1cc[nH+]c1[N-]N=Cc1cc[nH]n1 790305315 582909681 /nfs/dbraw/zinc/90/96/81/582909681.db2.gz JLVVVSZSTOVJPF-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN C#CCN(C)c1cc(COC)ncn1 790777371 582909683 /nfs/dbraw/zinc/90/96/83/582909683.db2.gz WFZGYFKNPWKFMV-UHFFFAOYSA-N 0 0 191.234 0.692 20 30 ACEDRN C#CCN(C)c1cc(OCC)ncn1 790777473 582909713 /nfs/dbraw/zinc/90/97/13/582909713.db2.gz ZGLPGPBZESRURA-UHFFFAOYSA-N 0 0 191.234 0.945 20 30 ACEDRN C#CCN(C)c1c([N+](=O)[O-])ncn1C 790776642 582909745 /nfs/dbraw/zinc/90/97/45/582909745.db2.gz TVHHAWHENITKHZ-UHFFFAOYSA-N 0 0 194.194 0.398 20 30 ACEDRN C#CCNC(=O)NC1(COC)CCC1 790619796 582909789 /nfs/dbraw/zinc/90/97/89/582909789.db2.gz SLSJDHSEYXSUOJ-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCN(C)c1nc(C)cc(OC)n1 790776626 582909815 /nfs/dbraw/zinc/90/98/15/582909815.db2.gz SJHZIXFYFQBHIM-UHFFFAOYSA-N 0 0 191.234 0.863 20 30 ACEDRN CC(=NOCC(N)=O)c1cc(C)on1 790298487 582909903 /nfs/dbraw/zinc/90/99/03/582909903.db2.gz XJHQSHPGSVKNTP-UHFFFAOYSA-N 0 0 197.194 0.209 20 30 ACEDRN C=C(CO)C(=O)N1CCOC(C)(C)C1 791324482 582912324 /nfs/dbraw/zinc/91/23/24/582912324.db2.gz NCUJJWUWSNRMQI-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C[C@H]1OCCC1N=Nc1nccn1C 790299688 582909971 /nfs/dbraw/zinc/90/99/71/582909971.db2.gz HAGABPMEOPOMBL-SSDOTTSWSA-N 0 0 194.238 0.997 20 30 ACEDRN C#CCN(C)c1nccn2cnnc12 790777447 582910005 /nfs/dbraw/zinc/91/00/05/582910005.db2.gz YSHACJBSUDNVFY-UHFFFAOYSA-N 0 0 187.206 0.194 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cc(C)on1 790294126 582910066 /nfs/dbraw/zinc/91/00/66/582910066.db2.gz BIBJWZAUIDKPAI-LURJTMIESA-N 0 0 197.238 0.677 20 30 ACEDRN O=C1CC[C@@H](C(=O)NO)n2cccc21 790520850 582910184 /nfs/dbraw/zinc/91/01/84/582910184.db2.gz GJGHBVXVFDXDTC-ZETCQYMHSA-N 0 0 194.190 0.511 20 30 ACEDRN C#CCN(C)c1ncnc2n[nH]cc12 790775015 582910199 /nfs/dbraw/zinc/91/01/99/582910199.db2.gz FJIKVYOWKVHBME-UHFFFAOYSA-N 0 0 187.206 0.422 20 30 ACEDRN Cn1cc[nH+]c1[N-]N=Cc1ncc[nH]1 790302068 582910200 /nfs/dbraw/zinc/91/02/00/582910200.db2.gz MCWDLGWDHROZAU-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN C#CCN(C)c1nccn(CC)c1=O 790777394 582910226 /nfs/dbraw/zinc/91/02/26/582910226.db2.gz XCTLBMKGOBRIHU-UHFFFAOYSA-N 0 0 191.234 0.333 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cc(C)on1 790294127 582910276 /nfs/dbraw/zinc/91/02/76/582910276.db2.gz BIBJWZAUIDKPAI-ZCFIWIBFSA-N 0 0 197.238 0.677 20 30 ACEDRN C[C@@H]1OCCC1N=Nc1nccn1C 790299690 582910282 /nfs/dbraw/zinc/91/02/82/582910282.db2.gz HAGABPMEOPOMBL-ZETCQYMHSA-N 0 0 194.238 0.997 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1C[C@]12CCOC2 790968132 582910441 /nfs/dbraw/zinc/91/04/41/582910441.db2.gz PNEODXSNPNFIHF-ONGXEEELSA-N 0 0 193.246 0.505 20 30 ACEDRN C#CCN(C)C(=O)c1cnn(CC)c1 790966787 582910445 /nfs/dbraw/zinc/91/04/45/582910445.db2.gz ILSYIEGSTQNPNP-UHFFFAOYSA-N 0 0 191.234 0.608 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCO[C@@H](C)C1 790964234 582910475 /nfs/dbraw/zinc/91/04/75/582910475.db2.gz WILMYODTBGKJPW-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)Cc1cc(C)on1 790962750 582910561 /nfs/dbraw/zinc/91/05/61/582910561.db2.gz PJPQGNCWTYTTSP-UHFFFAOYSA-N 0 0 192.218 0.617 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1C[C@@]12CCOC2 790968131 582910564 /nfs/dbraw/zinc/91/05/64/582910564.db2.gz PNEODXSNPNFIHF-MWLCHTKSSA-N 0 0 193.246 0.505 20 30 ACEDRN C#CCN(C)C(=O)C[C@](C)(O)C1CC1 790962726 582910579 /nfs/dbraw/zinc/91/05/79/582910579.db2.gz NBPDIRBGAAWHQS-NSHDSACASA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)C(=O)CC1(O)CCCC1 790971441 582910587 /nfs/dbraw/zinc/91/05/87/582910587.db2.gz XZQHDSQRMNSJJV-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCN(C)C(=O)C1(C(=O)OC)CC1 790964074 582910620 /nfs/dbraw/zinc/91/06/20/582910620.db2.gz NQEXVFHDKOBLGS-UHFFFAOYSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)OCC1CC1 790971049 582910671 /nfs/dbraw/zinc/91/06/71/582910671.db2.gz JMIVOKUEVLEZGE-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)C[C@@](C)(O)C1CC1 790962725 582910786 /nfs/dbraw/zinc/91/07/86/582910786.db2.gz NBPDIRBGAAWHQS-LLVKDONJSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)C(=O)C1(O)CCCCC1 790965601 582910817 /nfs/dbraw/zinc/91/08/17/582910817.db2.gz SVKORJXOQDQFQI-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCO[C@H](C)C1 790964232 582910833 /nfs/dbraw/zinc/91/08/33/582910833.db2.gz WILMYODTBGKJPW-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCO[C@H](C)C1 790964237 582910840 /nfs/dbraw/zinc/91/08/40/582910840.db2.gz WILMYODTBGKJPW-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1C[C@]12CCOC2 790968130 582910864 /nfs/dbraw/zinc/91/08/64/582910864.db2.gz PNEODXSNPNFIHF-KOLCDFICSA-N 0 0 193.246 0.505 20 30 ACEDRN C#CCN(C)C(=O)c1c[nH]c(C#N)c1 790966577 582910919 /nfs/dbraw/zinc/91/09/19/582910919.db2.gz JHUVGJYHICCOCV-UHFFFAOYSA-N 0 0 187.202 0.592 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)CC(=O)OC 790964822 582910923 /nfs/dbraw/zinc/91/09/23/582910923.db2.gz NJQAGLQHGVJYBH-MRVPVSSYSA-N 0 0 197.234 0.277 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1C[C@@]12CCOC2 790968129 582910927 /nfs/dbraw/zinc/91/09/27/582910927.db2.gz PNEODXSNPNFIHF-GXSJLCMTSA-N 0 0 193.246 0.505 20 30 ACEDRN C#CCN(C)C(=O)Cc1cncn1C 790968103 582910962 /nfs/dbraw/zinc/91/09/62/582910962.db2.gz MPZRIRFELKCHBC-UHFFFAOYSA-N 0 0 191.234 0.054 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)CC(=O)OC 790964824 582910974 /nfs/dbraw/zinc/91/09/74/582910974.db2.gz NJQAGLQHGVJYBH-QMMMGPOBSA-N 0 0 197.234 0.277 20 30 ACEDRN C=CCCN(C)C(=O)c1cnn(C)n1 790986036 582911003 /nfs/dbraw/zinc/91/10/03/582911003.db2.gz PWKSZKXJWKKNHO-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(C#N)[nH]1 790964790 582911010 /nfs/dbraw/zinc/91/10/10/582911010.db2.gz LJHWJJJUFMRTEP-UHFFFAOYSA-N 0 0 187.202 0.592 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCO[C@@H](C)C1 790964235 582911039 /nfs/dbraw/zinc/91/10/39/582911039.db2.gz WILMYODTBGKJPW-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C#N)c[nH]1 790965384 582911051 /nfs/dbraw/zinc/91/10/51/582911051.db2.gz JCQDYCVABJXPLU-UHFFFAOYSA-N 0 0 187.202 0.592 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1[C@H]2CCCO[C@H]21 790964190 582911056 /nfs/dbraw/zinc/91/10/56/582911056.db2.gz SCEVLOPHWXVFRJ-OPRDCNLKSA-N 0 0 193.246 0.503 20 30 ACEDRN C#CCN(C)C(=O)CCOCCOC 790966828 582911060 /nfs/dbraw/zinc/91/10/60/582911060.db2.gz SJPDOQJSXKIUOV-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN C#CCN(C)C(=O)C1(C)CCOCC1 790962853 582911065 /nfs/dbraw/zinc/91/10/65/582911065.db2.gz RAOCGPOPPMPBGI-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(C#C)nc1 790964821 582911068 /nfs/dbraw/zinc/91/10/68/582911068.db2.gz NJMSCHDBZKLBQC-UHFFFAOYSA-N 0 0 198.225 0.768 20 30 ACEDRN C#CCN(C)C(=O)Cc1cc(C)n[nH]1 790967248 582911090 /nfs/dbraw/zinc/91/10/90/582911090.db2.gz MXLYEZGBDRAMRX-UHFFFAOYSA-N 0 0 191.234 0.352 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)OCC1CC1 790971048 582911100 /nfs/dbraw/zinc/91/11/00/582911100.db2.gz JMIVOKUEVLEZGE-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)Cn1cc(C)cn1 790971443 582911102 /nfs/dbraw/zinc/91/11/02/582911102.db2.gz YFNHBPUPPDJWDR-UHFFFAOYSA-N 0 0 191.234 0.283 20 30 ACEDRN C#CCNC(=O)c1c[nH]c2cccnc12 791199338 582911889 /nfs/dbraw/zinc/91/18/89/582911889.db2.gz LHAFRHNOJHOVKG-UHFFFAOYSA-N 0 0 199.213 0.926 20 30 ACEDRN C=CCNC(=O)[C@H](O)c1ccccn1 791292401 582911896 /nfs/dbraw/zinc/91/18/96/582911896.db2.gz NTDDHMWYBOEKDE-SECBINFHSA-N 0 0 192.218 0.417 20 30 ACEDRN C=CCNC(=O)[C@@H](O)c1ccccn1 791292402 582911955 /nfs/dbraw/zinc/91/19/55/582911955.db2.gz NTDDHMWYBOEKDE-VIFPVBQESA-N 0 0 192.218 0.417 20 30 ACEDRN Cc1n[nH]nc1C(=O)OCCCC#N 791045145 582912115 /nfs/dbraw/zinc/91/21/15/582912115.db2.gz PPENRGSPNYFNCB-UHFFFAOYSA-N 0 0 194.194 0.574 20 30 ACEDRN N#CCCN(CC[N+](=O)[O-])CC1CC1 791051948 582912121 /nfs/dbraw/zinc/91/21/21/582912121.db2.gz IRUPLRRZPTUVIC-UHFFFAOYSA-N 0 0 197.238 0.889 20 30 ACEDRN C=C(CO)C(=O)N1C[C@H](C)OC[C@@H]1C 791313736 582912297 /nfs/dbraw/zinc/91/22/97/582912297.db2.gz LGPKKTIQEBHKGV-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN COC/C=C\C(=O)N(C)[C@@H](C)CC#N 791351032 582912351 /nfs/dbraw/zinc/91/23/51/582912351.db2.gz MRIWXBAGUKTCCR-WBSSQXGSSA-N 0 0 196.250 0.950 20 30 ACEDRN C=C(CO)C(=O)Nc1ccc(O)cc1 791385798 582912437 /nfs/dbraw/zinc/91/24/37/582912437.db2.gz OHWCOKYBIRCOHR-UHFFFAOYSA-N 0 0 193.202 0.879 20 30 ACEDRN C#C[C@@](C)(CC)NCc1cnon1 852103677 583204888 /nfs/dbraw/zinc/20/48/88/583204888.db2.gz ONILGWCGZLCQJP-VIFPVBQESA-N 0 0 179.223 0.961 20 30 ACEDRN C=C(CO)C(=O)NC[C@@H]1CCCCO1 791341230 582912455 /nfs/dbraw/zinc/91/24/55/582912455.db2.gz VSPMUZJALOVZCC-VIFPVBQESA-N 0 0 199.250 0.220 20 30 ACEDRN C=C(CO)C(=O)Nc1cnccc1C 791352731 582912482 /nfs/dbraw/zinc/91/24/82/582912482.db2.gz LRDSXOOHRLKNKU-UHFFFAOYSA-N 0 0 192.218 0.877 20 30 ACEDRN CCN(CCC#N)C(=O)/C=C/COC 791332702 582912512 /nfs/dbraw/zinc/91/25/12/582912512.db2.gz QIEHBDMEWUXYTF-GQCTYLIASA-N 0 0 196.250 0.951 20 30 ACEDRN C=C(CO)C(=O)NC[C@H]1CCCCO1 791341229 582912527 /nfs/dbraw/zinc/91/25/27/582912527.db2.gz VSPMUZJALOVZCC-SECBINFHSA-N 0 0 199.250 0.220 20 30 ACEDRN COC/C=C/C(=O)N(C)[C@@H](C)CC#N 791351031 582912532 /nfs/dbraw/zinc/91/25/32/582912532.db2.gz MRIWXBAGUKTCCR-MOVJSRMASA-N 0 0 196.250 0.950 20 30 ACEDRN C=C(CO)C(=O)N1C[C@@H](C)OC[C@@H]1C 791313734 582912534 /nfs/dbraw/zinc/91/25/34/582912534.db2.gz LGPKKTIQEBHKGV-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(CO)C(=O)Nc1ccc(C)cn1 791313544 582912553 /nfs/dbraw/zinc/91/25/53/582912553.db2.gz JZYGKRJFKUIGST-UHFFFAOYSA-N 0 0 192.218 0.877 20 30 ACEDRN C=C(CO)C(=O)N(C)C[C@H]1CCOC1 791379259 582912593 /nfs/dbraw/zinc/91/25/93/582912593.db2.gz HUMJDLWJLHEYSK-SECBINFHSA-N 0 0 199.250 0.030 20 30 ACEDRN COC/C=C\C(=O)N(C)[C@H](C)CC#N 791351035 582912635 /nfs/dbraw/zinc/91/26/35/582912635.db2.gz MRIWXBAGUKTCCR-XRVBUDJMSA-N 0 0 196.250 0.950 20 30 ACEDRN C=C(CO)C(=O)N(C)Cc1ccco1 791298134 582912667 /nfs/dbraw/zinc/91/26/67/582912667.db2.gz AIPBPXRLHMCTSG-UHFFFAOYSA-N 0 0 195.218 0.787 20 30 ACEDRN C=C(CO)C(=O)NCC(=O)C(C)(C)C 791388614 582912704 /nfs/dbraw/zinc/91/27/04/582912704.db2.gz AQVMJESHGAUACY-UHFFFAOYSA-N 0 0 199.250 0.266 20 30 ACEDRN C=C(CO)C(=O)N1CCO[C@@H](CC)C1 791315597 582912738 /nfs/dbraw/zinc/91/27/38/582912738.db2.gz DJKPFRWIPQBNLP-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C=C(CO)C(=O)N1CCO[C@H](CC)C1 791315596 582912743 /nfs/dbraw/zinc/91/27/43/582912743.db2.gz DJKPFRWIPQBNLP-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN COC/C=C/C(=O)N(C)[C@H](C)CC#N 791351034 582912750 /nfs/dbraw/zinc/91/27/50/582912750.db2.gz MRIWXBAGUKTCCR-XNPJLODASA-N 0 0 196.250 0.950 20 30 ACEDRN C=C(CO)C(=O)NCCn1cccc1 791374187 582912753 /nfs/dbraw/zinc/91/27/53/582912753.db2.gz DZYKNBSKOTVZLF-UHFFFAOYSA-N 0 0 194.234 0.153 20 30 ACEDRN C=C(CO)C(=O)NC(C1CC1)C1CC1 791310200 582912797 /nfs/dbraw/zinc/91/27/97/582912797.db2.gz FPHCUEWKAJZBHT-UHFFFAOYSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C(CO)C(=O)N1C[C@@H](C)OC[C@H]1C 791313738 582912818 /nfs/dbraw/zinc/91/28/18/582912818.db2.gz LGPKKTIQEBHKGV-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(CO)C(=O)NCC1(C2CC2)CC1 791392814 582912829 /nfs/dbraw/zinc/91/28/29/582912829.db2.gz SBWHDHRMLGGFSV-UHFFFAOYSA-N 0 0 195.262 0.841 20 30 ACEDRN C=C(CO)C(=O)Nc1ccccc1O 791330249 582912881 /nfs/dbraw/zinc/91/28/81/582912881.db2.gz SIZHGTUWFULOFV-UHFFFAOYSA-N 0 0 193.202 0.879 20 30 ACEDRN C=C(CO)C(=O)N(C)C[C@@H]1CCOC1 791379305 582912906 /nfs/dbraw/zinc/91/29/06/582912906.db2.gz HUMJDLWJLHEYSK-VIFPVBQESA-N 0 0 199.250 0.030 20 30 ACEDRN CCN(CCC#N)C(=O)/C=C\COC 791332705 582913046 /nfs/dbraw/zinc/91/30/46/582913046.db2.gz QIEHBDMEWUXYTF-XQRVVYSFSA-N 0 0 196.250 0.951 20 30 ACEDRN C=C(CO)C(=O)N1C[C@H](C)OC[C@H]1C 791313733 582913019 /nfs/dbraw/zinc/91/30/19/582913019.db2.gz LGPKKTIQEBHKGV-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(CO)C(=O)Nc1cnn(CC)c1 791322863 582913109 /nfs/dbraw/zinc/91/31/09/582913109.db2.gz OHVOYYKYTYIHHK-UHFFFAOYSA-N 0 0 195.222 0.390 20 30 ACEDRN C#C[C@@](C)(CC)N[C@@H]1CCOC1=O 852099019 583204915 /nfs/dbraw/zinc/20/49/15/583204915.db2.gz BISMOPMAVKCHSS-SCZZXKLOSA-N 0 0 181.235 0.693 20 30 ACEDRN C=CCC1(C(=O)OCC(N)=O)CCC1 791562773 582913302 /nfs/dbraw/zinc/91/33/02/582913302.db2.gz NPLVYYUSIGISBD-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)/C=C/COC 791395142 582913404 /nfs/dbraw/zinc/91/34/04/582913404.db2.gz PIBBEONEFLPRGN-MOVJSRMASA-N 0 0 196.250 0.997 20 30 ACEDRN C=CCOC(=O)c1cncc(OC)n1 791691841 582913418 /nfs/dbraw/zinc/91/34/18/582913418.db2.gz UXPGXKQQZVXDHD-UHFFFAOYSA-N 0 0 194.190 0.828 20 30 ACEDRN CC#CCOC(=O)[C@@H](CC)C(=O)OC 791631546 582913571 /nfs/dbraw/zinc/91/35/71/582913571.db2.gz JCWYBASVJPCYFQ-QMMMGPOBSA-N 0 0 198.218 0.752 20 30 ACEDRN C#C[C@](C)(CC)[NH2+]Cc1n[nH]c(=O)[n-]1 852102609 583204942 /nfs/dbraw/zinc/20/49/42/583204942.db2.gz ZRXJBZHZGIOBHP-SECBINFHSA-N 0 0 194.238 0.402 20 30 ACEDRN C#CCN1CCO[C@]2(CCO[C@@H]2C)C1 791589953 582913648 /nfs/dbraw/zinc/91/36/48/582913648.db2.gz UCSUBZWHIQRPIE-GHMZBOCLSA-N 0 0 195.262 0.499 20 30 ACEDRN C=C(CO)C(=O)NCC1(OC)CCC1 791399556 582913659 /nfs/dbraw/zinc/91/36/59/582913659.db2.gz RFLMHJFYQVCMFV-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C#CCN1CCO[C@]2(CCO[C@H]2C)C1 791589961 582913713 /nfs/dbraw/zinc/91/37/13/582913713.db2.gz UCSUBZWHIQRPIE-WDEREUQCSA-N 0 0 195.262 0.499 20 30 ACEDRN CC[C@H](CC#N)NC(=O)/C=C\COC 791395145 582913780 /nfs/dbraw/zinc/91/37/80/582913780.db2.gz PIBBEONEFLPRGN-XRVBUDJMSA-N 0 0 196.250 0.997 20 30 ACEDRN COc1cncc(C(=O)OCC#N)n1 791696316 582913802 /nfs/dbraw/zinc/91/38/02/582913802.db2.gz JSNCMSQBKQVIMB-UHFFFAOYSA-N 0 0 193.162 0.166 20 30 ACEDRN CC#CCOC(=O)[C@H](CC)C(=O)OC 791631544 582913849 /nfs/dbraw/zinc/91/38/49/582913849.db2.gz JCWYBASVJPCYFQ-MRVPVSSYSA-N 0 0 198.218 0.752 20 30 ACEDRN CC[C@H](CC#N)NC(=O)/C=C/COC 791395144 582913912 /nfs/dbraw/zinc/91/39/12/582913912.db2.gz PIBBEONEFLPRGN-XNPJLODASA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)/C=C\COC 791395143 582913917 /nfs/dbraw/zinc/91/39/17/582913917.db2.gz PIBBEONEFLPRGN-WBSSQXGSSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCN1CCO[C@@]2(CCO[C@@H]2C)C1 791589957 582914071 /nfs/dbraw/zinc/91/40/71/582914071.db2.gz UCSUBZWHIQRPIE-MNOVXSKESA-N 0 0 195.262 0.499 20 30 ACEDRN C#CCN1CCO[C@@]2(CCO[C@H]2C)C1 791589958 582914081 /nfs/dbraw/zinc/91/40/81/582914081.db2.gz UCSUBZWHIQRPIE-QWRGUYRKSA-N 0 0 195.262 0.499 20 30 ACEDRN C#CCOC(=O)c1cncc(OC)n1 791703769 582914136 /nfs/dbraw/zinc/91/41/36/582914136.db2.gz VCKVPTGDLBQOSA-UHFFFAOYSA-N 0 0 192.174 0.275 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C1(O)CCC1 791744046 582914438 /nfs/dbraw/zinc/91/44/38/582914438.db2.gz YBWHBNQPZWJDIQ-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C1(O)CCC1 791744043 582914493 /nfs/dbraw/zinc/91/44/93/582914493.db2.gz YBWHBNQPZWJDIQ-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C1CC(=O)C1 791740912 582914594 /nfs/dbraw/zinc/91/45/94/582914594.db2.gz JHSCUIUJMHDMGB-VIFPVBQESA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H](CC)CO 791738652 582914675 /nfs/dbraw/zinc/91/46/75/582914675.db2.gz RZCZHMZHYPQIFY-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C1CC(=O)C1 791740911 582914682 /nfs/dbraw/zinc/91/46/82/582914682.db2.gz JHSCUIUJMHDMGB-SECBINFHSA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H](CC)CO 791738649 582914787 /nfs/dbraw/zinc/91/47/87/582914787.db2.gz RZCZHMZHYPQIFY-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H](CC)CO 791738650 582914806 /nfs/dbraw/zinc/91/48/06/582914806.db2.gz RZCZHMZHYPQIFY-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H](CC)CO 791738651 582914853 /nfs/dbraw/zinc/91/48/53/582914853.db2.gz RZCZHMZHYPQIFY-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCOCCC(=O)N[C@H]1CC1(C)C 839815134 582915282 /nfs/dbraw/zinc/91/52/82/582915282.db2.gz YFHSTDZMUINNQO-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN CC1CC(C#N)(C(=O)OC[C@@H](C)O)C1 792034938 582915205 /nfs/dbraw/zinc/91/52/05/582915205.db2.gz CQRGVAUQQGVKEK-CCNFQMFXSA-N 0 0 197.234 0.850 20 30 ACEDRN C#CCNC(=O)Cc1ncccc1F 792029795 582915372 /nfs/dbraw/zinc/91/53/72/582915372.db2.gz KIMKPEVMGZIJOJ-UHFFFAOYSA-N 0 0 192.193 0.513 20 30 ACEDRN C[C@H](O)COC(=O)c1cc(C#N)c[nH]1 791976953 582915708 /nfs/dbraw/zinc/91/57/08/582915708.db2.gz GTFSXNLHBXJURC-LURJTMIESA-N 0 0 194.190 0.424 20 30 ACEDRN C[C@@H](O)COC(=O)c1cc(C#N)c[nH]1 791976955 582915725 /nfs/dbraw/zinc/91/57/25/582915725.db2.gz GTFSXNLHBXJURC-ZCFIWIBFSA-N 0 0 194.190 0.424 20 30 ACEDRN CC1CC(C#N)(C(=O)OC[C@H](C)O)C1 792034940 582915899 /nfs/dbraw/zinc/91/58/99/582915899.db2.gz CQRGVAUQQGVKEK-ZCUBBSJVSA-N 0 0 197.234 0.850 20 30 ACEDRN C#CCN(C)Cc1nonc1C 792302097 582916182 /nfs/dbraw/zinc/91/61/82/582916182.db2.gz NCVYNIBOOMVRBS-UHFFFAOYSA-N 0 0 165.196 0.443 20 30 ACEDRN C#CCN(C)CC(=O)N[C@@H](C)C(C)C 792297966 582916221 /nfs/dbraw/zinc/91/62/21/582916221.db2.gz AZYZUQIOYUMKPQ-JTQLQIEISA-N 0 0 196.294 0.712 20 30 ACEDRN C[C@H](O)COC(=O)c1ccc(C#N)[nH]1 792200936 582916304 /nfs/dbraw/zinc/91/63/04/582916304.db2.gz JCZCCQYULWKCJZ-LURJTMIESA-N 0 0 194.190 0.424 20 30 ACEDRN C[C@@H](O)COC(=O)c1c[nH]c(C#N)c1 792235059 582916320 /nfs/dbraw/zinc/91/63/20/582916320.db2.gz MSRVOKOFEBRTMS-ZCFIWIBFSA-N 0 0 194.190 0.424 20 30 ACEDRN C#CCN(C)CC(=O)N1CCCCC1 792302211 582916331 /nfs/dbraw/zinc/91/63/31/582916331.db2.gz RKUOMLBLRZUNIR-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)N(C)C(C)C 792298099 582916505 /nfs/dbraw/zinc/91/65/05/582916505.db2.gz IJQFJEGSTZKNHO-SNVBAGLBSA-N 0 0 196.294 0.807 20 30 ACEDRN C#CCN(C)CC(=O)N[C@H](C)C(C)C 792297969 582916516 /nfs/dbraw/zinc/91/65/16/582916516.db2.gz AZYZUQIOYUMKPQ-SNVBAGLBSA-N 0 0 196.294 0.712 20 30 ACEDRN CCOc1nc(C)ccc1C(=O)NO 792223314 582916532 /nfs/dbraw/zinc/91/65/32/582916532.db2.gz FNKREHXDRIUFTC-UHFFFAOYSA-N 0 0 196.206 0.908 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)N(C)C(C)C 792298098 582916540 /nfs/dbraw/zinc/91/65/40/582916540.db2.gz IJQFJEGSTZKNHO-JTQLQIEISA-N 0 0 196.294 0.807 20 30 ACEDRN C#CCN(C)Cc1cc(=O)c(O)co1 792305666 582916571 /nfs/dbraw/zinc/91/65/71/582916571.db2.gz MWFADPPAGPAUBE-UHFFFAOYSA-N 0 0 193.202 0.410 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)NCC(C)C 792304958 582916639 /nfs/dbraw/zinc/91/66/39/582916639.db2.gz ADHKSZIZFMRUBK-SNVBAGLBSA-N 0 0 196.294 0.712 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)N[C@H](C)CC 792305734 582916657 /nfs/dbraw/zinc/91/66/57/582916657.db2.gz NZMZSFFZEVOFQD-NXEZZACHSA-N 0 0 196.294 0.855 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)NCCCC 792305580 582916690 /nfs/dbraw/zinc/91/66/90/582916690.db2.gz JVKHXPCBXKGHIK-SNVBAGLBSA-N 0 0 196.294 0.856 20 30 ACEDRN C[C@@H](O)COC(=O)c1ccc(C#N)[nH]1 792200937 582916954 /nfs/dbraw/zinc/91/69/54/582916954.db2.gz JCZCCQYULWKCJZ-ZCFIWIBFSA-N 0 0 194.190 0.424 20 30 ACEDRN C#CCN(C)CC(=O)Nc1ccon1 792305323 582917038 /nfs/dbraw/zinc/91/70/38/582917038.db2.gz HOFUUJMRZORDRU-UHFFFAOYSA-N 0 0 193.206 0.178 20 30 ACEDRN C#CCN(C)Cc1noc(CC)n1 792301713 582917070 /nfs/dbraw/zinc/91/70/70/582917070.db2.gz KDLTUCAZYQQUFJ-UHFFFAOYSA-N 0 0 179.223 0.697 20 30 ACEDRN C#CCN(C)CC#CCOC 792305573 582917071 /nfs/dbraw/zinc/91/70/71/582917071.db2.gz JLQSTZKEEQTBQK-UHFFFAOYSA-N 0 0 151.209 0.201 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)NCC(C)C 792304957 582917092 /nfs/dbraw/zinc/91/70/92/582917092.db2.gz ADHKSZIZFMRUBK-JTQLQIEISA-N 0 0 196.294 0.712 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)N[C@@H](C)CC 792305736 582917227 /nfs/dbraw/zinc/91/72/27/582917227.db2.gz NZMZSFFZEVOFQD-UWVGGRQHSA-N 0 0 196.294 0.855 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)N[C@@H](C)CC 792305739 582917256 /nfs/dbraw/zinc/91/72/56/582917256.db2.gz NZMZSFFZEVOFQD-VHSXEESVSA-N 0 0 196.294 0.855 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)NCCCC 792305579 582917305 /nfs/dbraw/zinc/91/73/05/582917305.db2.gz JVKHXPCBXKGHIK-JTQLQIEISA-N 0 0 196.294 0.856 20 30 ACEDRN C#CCN(C)CC(=O)NC1CCCC1 792298523 582917351 /nfs/dbraw/zinc/91/73/51/582917351.db2.gz QPQZCYPXFZOKDV-UHFFFAOYSA-N 0 0 194.278 0.610 20 30 ACEDRN C#CCN(C)Cc1nc(COC)no1 792298879 582917369 /nfs/dbraw/zinc/91/73/69/582917369.db2.gz WJYXAVCMRUTSAE-UHFFFAOYSA-N 0 0 195.222 0.281 20 30 ACEDRN C#CCN(C)Cc1nnc(C)o1 792298480 582917390 /nfs/dbraw/zinc/91/73/90/582917390.db2.gz MBUKOMPFTVIENG-UHFFFAOYSA-N 0 0 165.196 0.443 20 30 ACEDRN C[C@H](O)COC(=O)c1c[nH]c(C#N)c1 792235058 582917410 /nfs/dbraw/zinc/91/74/10/582917410.db2.gz MSRVOKOFEBRTMS-LURJTMIESA-N 0 0 194.190 0.424 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)N[C@H](C)CC 792305741 582917600 /nfs/dbraw/zinc/91/76/00/582917600.db2.gz NZMZSFFZEVOFQD-ZJUUUORDSA-N 0 0 196.294 0.855 20 30 ACEDRN C#CCN(C)Cc1cc(C)n(C)n1 792305958 582917668 /nfs/dbraw/zinc/91/76/68/582917668.db2.gz NFCJXBDATTWKTH-UHFFFAOYSA-N 0 0 177.251 0.794 20 30 ACEDRN C#CCN(C)Cc1noc(COC)n1 792305750 582917680 /nfs/dbraw/zinc/91/76/80/582917680.db2.gz OGHFQWZPWLUWEH-UHFFFAOYSA-N 0 0 195.222 0.281 20 30 ACEDRN C#CCN(C)[C@@H]1CCN(C(C)C)C1=O 792306403 582917692 /nfs/dbraw/zinc/91/76/92/582917692.db2.gz SSVYVKIBSONSRE-SNVBAGLBSA-N 0 0 194.278 0.561 20 30 ACEDRN C#CCN(C)[C@H]1CCN(C(C)C)C1=O 792306402 582917725 /nfs/dbraw/zinc/91/77/25/582917725.db2.gz SSVYVKIBSONSRE-JTQLQIEISA-N 0 0 194.278 0.561 20 30 ACEDRN C#CCN(CC)C(=O)C1=CCOCC1 793178268 582918317 /nfs/dbraw/zinc/91/83/17/582918317.db2.gz RMANSUALFYMNIP-UHFFFAOYSA-N 0 0 193.246 0.815 20 30 ACEDRN C#CCN(CC)C(=O)CC1OCCO1 793177669 582918383 /nfs/dbraw/zinc/91/83/83/582918383.db2.gz MASRJKYDXCMRRF-UHFFFAOYSA-N 0 0 197.234 0.231 20 30 ACEDRN CCN(CC#N)C(=O)CC1OCCO1 793186982 582918540 /nfs/dbraw/zinc/91/85/40/582918540.db2.gz QEMSVEDKBODVCN-UHFFFAOYSA-N 0 0 198.222 0.121 20 30 ACEDRN C#CCNC(=O)Cc1cnn(C)c1C 794201367 582919462 /nfs/dbraw/zinc/91/94/62/582919462.db2.gz VFZYAUTWAIRUIQ-UHFFFAOYSA-N 0 0 191.234 0.020 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CC1OCCO1 793970417 582919620 /nfs/dbraw/zinc/91/96/20/582919620.db2.gz JOUQHQGZVOJDEN-MRVPVSSYSA-N 0 0 197.234 0.230 20 30 ACEDRN C#CCNC(=O)CCc1cncnc1 794198992 582919006 /nfs/dbraw/zinc/91/90/06/582919006.db2.gz BATFQYRGFOSDPN-UHFFFAOYSA-N 0 0 189.218 0.159 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CC1OCCO1 793970419 582919023 /nfs/dbraw/zinc/91/90/23/582919023.db2.gz JOUQHQGZVOJDEN-QMMMGPOBSA-N 0 0 197.234 0.230 20 30 ACEDRN CON=CC(=O)N[C@@]1(C#N)CC1(C)C 794149446 582919069 /nfs/dbraw/zinc/91/90/69/582919069.db2.gz ZMWMPBBCMJIPPA-SECBINFHSA-N 0 0 195.222 0.427 20 30 ACEDRN CON=CC(=O)N[C@H](C#N)C(C)(C)C 793804976 582919079 /nfs/dbraw/zinc/91/90/79/582919079.db2.gz HZOXJXCZQRKIHB-SSDOTTSWSA-N 0 0 197.238 0.673 20 30 ACEDRN C#C[C@H](C)NC(=O)CC1OCCCO1 793856013 582919159 /nfs/dbraw/zinc/91/91/59/582919159.db2.gz OIRLJBIMROIZRN-QMMMGPOBSA-N 0 0 197.234 0.277 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H]1CCCOC1 793857903 582919179 /nfs/dbraw/zinc/91/91/79/582919179.db2.gz WTJNBCBWKLYDFU-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](C#N)C(C)(C)C 793822254 582919202 /nfs/dbraw/zinc/91/92/02/582919202.db2.gz BBSRDPYXJDYACG-QMMMGPOBSA-N 0 0 196.250 0.589 20 30 ACEDRN CC#CCCNC(=O)CC1OCCO1 793791068 582919208 /nfs/dbraw/zinc/91/92/08/582919208.db2.gz WFISOUYNHMPGOK-UHFFFAOYSA-N 0 0 197.234 0.279 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H]1CCCOC1 793857904 582919338 /nfs/dbraw/zinc/91/93/38/582919338.db2.gz WTJNBCBWKLYDFU-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1=CCOCC1 793973895 582919370 /nfs/dbraw/zinc/91/93/70/582919370.db2.gz YZLJWPGXUDGTSA-SECBINFHSA-N 0 0 193.246 0.813 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1=CCOCC1 793962210 582919401 /nfs/dbraw/zinc/91/94/01/582919401.db2.gz NMSLNSCFSJLPHO-JTQLQIEISA-N 0 0 193.246 0.861 20 30 ACEDRN C#CCN(C)C(=O)C[C@@H]1CCCOC1 793947288 582919406 /nfs/dbraw/zinc/91/94/06/582919406.db2.gz QHVGYHBVNXGDDL-JTQLQIEISA-N 0 0 195.262 0.895 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1=CCOCC1 793973896 582919412 /nfs/dbraw/zinc/91/94/12/582919412.db2.gz YZLJWPGXUDGTSA-VIFPVBQESA-N 0 0 193.246 0.813 20 30 ACEDRN C#CCN(C)C(=O)C[C@H]1CCCOC1 793947289 582919182 /nfs/dbraw/zinc/91/91/82/582919182.db2.gz QHVGYHBVNXGDDL-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC1OCCO1 793962334 582919477 /nfs/dbraw/zinc/91/94/77/582919477.db2.gz OAHUKQZVKBMJDX-MRVPVSSYSA-N 0 0 197.234 0.277 20 30 ACEDRN N#CCCCNC(=O)CC1OCCO1 793799964 582919610 /nfs/dbraw/zinc/91/96/10/582919610.db2.gz OMFYOGCRJPYPRS-UHFFFAOYSA-N 0 0 198.222 0.169 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H]1CCCOC1 793857902 582919590 /nfs/dbraw/zinc/91/95/90/582919590.db2.gz WTJNBCBWKLYDFU-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCc1c[nH]cn1 793855984 582919649 /nfs/dbraw/zinc/91/96/49/582919649.db2.gz NSCLKGKSIUCIMY-MRVPVSSYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1=CCOCC1 793962211 582919664 /nfs/dbraw/zinc/91/96/64/582919664.db2.gz NMSLNSCFSJLPHO-SNVBAGLBSA-N 0 0 193.246 0.861 20 30 ACEDRN C#CCN(C)C(=O)CCc1c[nH]cn1 793947861 582919666 /nfs/dbraw/zinc/91/96/66/582919666.db2.gz VZBAILYBRFQWGU-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H]1CCCOC1 793857906 582919676 /nfs/dbraw/zinc/91/96/76/582919676.db2.gz WTJNBCBWKLYDFU-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CON=CC(=O)N[C@]1(C#N)CC1(C)C 794149451 582919741 /nfs/dbraw/zinc/91/97/41/582919741.db2.gz ZMWMPBBCMJIPPA-VIFPVBQESA-N 0 0 195.222 0.427 20 30 ACEDRN C#CCN(C)C(=O)CC1OCCCO1 793946639 582919742 /nfs/dbraw/zinc/91/97/42/582919742.db2.gz KTYPCKXRTWKBCG-UHFFFAOYSA-N 0 0 197.234 0.231 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC1OCCCO1 793856012 582919748 /nfs/dbraw/zinc/91/97/48/582919748.db2.gz OIRLJBIMROIZRN-MRVPVSSYSA-N 0 0 197.234 0.277 20 30 ACEDRN C=C(CO)C(=O)N[C@@]1(C#N)CC1(C)C 794163173 582919753 /nfs/dbraw/zinc/91/97/53/582919753.db2.gz YZBLSOCUABUEMU-SNVBAGLBSA-N 0 0 194.234 0.343 20 30 ACEDRN C=C(C)CNC(=O)CC1OCCCO1 793874328 582919759 /nfs/dbraw/zinc/91/97/59/582919759.db2.gz HQHKFJRXSYNAQF-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC1OCCO1 793962335 582919777 /nfs/dbraw/zinc/91/97/77/582919777.db2.gz OAHUKQZVKBMJDX-QMMMGPOBSA-N 0 0 197.234 0.277 20 30 ACEDRN C=C(CO)C(=O)N[C@]1(C#N)CC1(C)C 794163172 582919792 /nfs/dbraw/zinc/91/97/92/582919792.db2.gz YZBLSOCUABUEMU-JTQLQIEISA-N 0 0 194.234 0.343 20 30 ACEDRN CON=CC(=O)N[C@@H](C#N)C(C)(C)C 793804995 582919800 /nfs/dbraw/zinc/91/98/00/582919800.db2.gz HZOXJXCZQRKIHB-ZETCQYMHSA-N 0 0 197.238 0.673 20 30 ACEDRN C=C(C)CN(C)C(=O)CC1OCCO1 793783750 582919836 /nfs/dbraw/zinc/91/98/36/582919836.db2.gz YUQAOUXEHYPCKR-UHFFFAOYSA-N 0 0 199.250 0.784 20 30 ACEDRN C#C[C@H](C)NC(=O)CCc1c[nH]cn1 793855985 582919841 /nfs/dbraw/zinc/91/98/41/582919841.db2.gz NSCLKGKSIUCIMY-QMMMGPOBSA-N 0 0 191.234 0.480 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C#N)C(C)(C)C 793822247 582919860 /nfs/dbraw/zinc/91/98/60/582919860.db2.gz BBSRDPYXJDYACG-MRVPVSSYSA-N 0 0 196.250 0.589 20 30 ACEDRN C#CC(C)(C)N(C)Cc1nnnn1C 794575244 582920197 /nfs/dbraw/zinc/92/01/97/582920197.db2.gz VCOAOYNXQFJAEE-UHFFFAOYSA-N 0 0 193.254 0.054 20 30 ACEDRN C#CC(=O)N1CC[C@H](n2cccn2)C1 794648678 582920316 /nfs/dbraw/zinc/92/03/16/582920316.db2.gz IUGDLYCHNUAQOL-VIFPVBQESA-N 0 0 189.218 0.290 20 30 ACEDRN C#CC(=O)N1CC[C@@H](n2cccn2)C1 794648677 582920587 /nfs/dbraw/zinc/92/05/87/582920587.db2.gz IUGDLYCHNUAQOL-SECBINFHSA-N 0 0 189.218 0.290 20 30 ACEDRN O=C(Cc1ccc2n[nH]cc2c1)NO 794924839 582922127 /nfs/dbraw/zinc/92/21/27/582922127.db2.gz WYDPCWQJZWKKJX-UHFFFAOYSA-N 0 0 191.190 0.611 20 30 ACEDRN C#CCN(CC#N)Cc1nnc(C)[nH]1 794550009 582920872 /nfs/dbraw/zinc/92/08/72/582920872.db2.gz ZENJYQAFNZLSKG-UHFFFAOYSA-N 0 0 189.222 0.072 20 30 ACEDRN C#CC(C)(C)N(C)Cc1cn(C)nn1 794575222 582920947 /nfs/dbraw/zinc/92/09/47/582920947.db2.gz UAUDSHFLWAHKDD-UHFFFAOYSA-N 0 0 192.266 0.659 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)NCCC 794574667 582921016 /nfs/dbraw/zinc/92/10/16/582921016.db2.gz NBFCXUQPWCOSCL-UHFFFAOYSA-N 0 0 196.294 0.856 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)N(C)CC 794575279 582921023 /nfs/dbraw/zinc/92/10/23/582921023.db2.gz WZIONERXKLKVKP-UHFFFAOYSA-N 0 0 196.294 0.808 20 30 ACEDRN C#CCNC(=O)CN(C)C(C)(C)C#C 794579213 582921148 /nfs/dbraw/zinc/92/11/48/582921148.db2.gz RJJXMHZGVSCYFI-UHFFFAOYSA-N 0 0 192.262 0.079 20 30 ACEDRN COCCN(C)N=Cc1cccnc1 794968972 582923010 /nfs/dbraw/zinc/92/30/10/582923010.db2.gz SIVMPVRIIYXSNP-UHFFFAOYSA-N 0 0 193.250 0.994 20 30 ACEDRN COCCN(C)N=Cc1cccn1C 794971175 582921673 /nfs/dbraw/zinc/92/16/73/582921673.db2.gz RGDONJUTHMHTOU-UHFFFAOYSA-N 0 0 195.266 0.937 20 30 ACEDRN COCCN(C)N=Cc1cncn1C 794966329 582923025 /nfs/dbraw/zinc/92/30/25/582923025.db2.gz OOFLKOMWPIGSOO-UHFFFAOYSA-N 0 0 196.254 0.332 20 30 ACEDRN Cc1cnn(C)c1C=NN[C@H](C)CO 794916392 582921633 /nfs/dbraw/zinc/92/16/33/582921633.db2.gz WDUJXQNRZNEVJP-MRVPVSSYSA-N 0 0 196.254 0.033 20 30 ACEDRN COCCN(C)N=C1CN(C)C[C@@H]1C 794963158 582921658 /nfs/dbraw/zinc/92/16/58/582921658.db2.gz MNYQRNITCFIMLP-VIFPVBQESA-N 0 0 199.298 0.502 20 30 ACEDRN C[C@H](C#N)CNN=C1C(=O)OC[C@H]1C 794920110 582921704 /nfs/dbraw/zinc/92/17/04/582921704.db2.gz FTOLAWBXAKWYFN-RNFRBKRXSA-N 0 0 195.222 0.285 20 30 ACEDRN C[C@@H]1COC(=O)C1=NNC[C@@H](C)C#N 794920108 582921718 /nfs/dbraw/zinc/92/17/18/582921718.db2.gz FTOLAWBXAKWYFN-NKWVEPMBSA-N 0 0 195.222 0.285 20 30 ACEDRN C[C@@H](C#N)CNN=C1C(=O)OC[C@@H]1C 794920105 582921737 /nfs/dbraw/zinc/92/17/37/582921737.db2.gz FTOLAWBXAKWYFN-BQBZGAKWSA-N 0 0 195.222 0.285 20 30 ACEDRN COCCN(C)N=Cc1cn(C)cn1 794963130 582921769 /nfs/dbraw/zinc/92/17/69/582921769.db2.gz LLRXOCFANTVGDD-UHFFFAOYSA-N 0 0 196.254 0.332 20 30 ACEDRN COCCON=Cc1c(C)cnn1C 794916411 582921836 /nfs/dbraw/zinc/92/18/36/582921836.db2.gz WYCRGFZFCRJEAN-UHFFFAOYSA-N 0 0 197.238 0.725 20 30 ACEDRN Cc1cnn(C)c1C=NN[C@@H](C)CO 794916393 582922108 /nfs/dbraw/zinc/92/21/08/582922108.db2.gz WDUJXQNRZNEVJP-QMMMGPOBSA-N 0 0 196.254 0.033 20 30 ACEDRN C=CCN1CC(=O)N(CCC#N)C1=O 794791149 582922283 /nfs/dbraw/zinc/92/22/83/582922283.db2.gz RYOOAOFYSYTYSE-UHFFFAOYSA-N 0 0 193.206 0.350 20 30 ACEDRN C#CCNC(=O)N(C)[C@H]1CCCOC1 794797366 582922300 /nfs/dbraw/zinc/92/23/00/582922300.db2.gz UMPFAGRPOQSVDG-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN COCc1cc(C=NNC2CC2)no1 794928243 582922333 /nfs/dbraw/zinc/92/23/33/582922333.db2.gz CXXJKKXNLSJUNV-UHFFFAOYSA-N 0 0 195.222 0.907 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H]1CCCOC1 794797365 582922354 /nfs/dbraw/zinc/92/23/54/582922354.db2.gz UMPFAGRPOQSVDG-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN COCCN(C)N=C1CN(C)C[C@H]1C 794963157 582922374 /nfs/dbraw/zinc/92/23/74/582922374.db2.gz MNYQRNITCFIMLP-SECBINFHSA-N 0 0 199.298 0.502 20 30 ACEDRN C[C@H](C#N)CNN=C1C(=O)OC[C@@H]1C 794920111 582922413 /nfs/dbraw/zinc/92/24/13/582922413.db2.gz FTOLAWBXAKWYFN-RQJHMYQMSA-N 0 0 195.222 0.285 20 30 ACEDRN C=CCNN=Cc1cc(COC)on1 794992646 582922526 /nfs/dbraw/zinc/92/25/26/582922526.db2.gz FXRWLOARNSAGBU-UHFFFAOYSA-N 0 0 195.222 0.931 20 30 ACEDRN c1ncc(N=NCc2ncc[nH]2)cn1 794973232 582922532 /nfs/dbraw/zinc/92/25/32/582922532.db2.gz SEWIVGFAGCTPLS-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN COCCN(C)N=C(C)c1ncc[nH]1 794965916 582922580 /nfs/dbraw/zinc/92/25/80/582922580.db2.gz GBDWGRRXHIPGIE-UHFFFAOYSA-N 0 0 196.254 0.712 20 30 ACEDRN COCCN(C)N=Cc1nc[nH]c1C 794969612 582922788 /nfs/dbraw/zinc/92/27/88/582922788.db2.gz IMKZGLLTYJBXLZ-UHFFFAOYSA-N 0 0 196.254 0.630 20 30 ACEDRN COCCN(C)N=Cc1ccnn1C 794966553 582922875 /nfs/dbraw/zinc/92/28/75/582922875.db2.gz UAIIJQOKIWIAIV-UHFFFAOYSA-N 0 0 196.254 0.332 20 30 ACEDRN COCCN(C)N=Cc1ccn(C)c1 794973016 582922990 /nfs/dbraw/zinc/92/29/90/582922990.db2.gz RCRZAHOUVIVSPG-UHFFFAOYSA-N 0 0 195.266 0.937 20 30 ACEDRN C=CCNN=C(C)c1ccc(=O)[nH]n1 794993613 582923002 /nfs/dbraw/zinc/92/30/02/582923002.db2.gz FDSPQBRTSJAQAB-UHFFFAOYSA-N 0 0 192.222 0.682 20 30 ACEDRN COCCN(C)N=Cc1c[nH]nc1C 794965895 582923062 /nfs/dbraw/zinc/92/30/62/582923062.db2.gz DWAIORQQAHGZKG-UHFFFAOYSA-N 0 0 196.254 0.630 20 30 ACEDRN CO[C@@H](C)CC(=O)NCC1(C#N)CC1 797779933 582929189 /nfs/dbraw/zinc/92/91/89/582929189.db2.gz KLQPAQBPKPBVRB-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CCC#N)[C@@H]1CC(C)(C)OC1=O 795667273 582923574 /nfs/dbraw/zinc/92/35/74/582923574.db2.gz RHMSXVCPPTZBSB-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCOC(=O)Cc1cnn(C)c1C 795867904 582923652 /nfs/dbraw/zinc/92/36/52/582923652.db2.gz UDICUIBBMFYSBW-UHFFFAOYSA-N 0 0 192.218 0.447 20 30 ACEDRN C[C@H](C#N)OC(=O)C1CCC(O)CC1 795646439 582923703 /nfs/dbraw/zinc/92/37/03/582923703.db2.gz VTAFGACRFXUKRG-AFPNSQJFSA-N 0 0 197.234 0.993 20 30 ACEDRN C=CCC(C)(C)C(=O)OCC(=O)NC 796461698 582924927 /nfs/dbraw/zinc/92/49/27/582924927.db2.gz NHXUSJPZUXVAOC-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN CN(CCC#N)[C@H]1CC(C)(C)OC1=O 795667274 582923946 /nfs/dbraw/zinc/92/39/46/582923946.db2.gz RHMSXVCPPTZBSB-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C#CCOC(=O)CCc1ccn(C)n1 795797154 582924027 /nfs/dbraw/zinc/92/40/27/582924027.db2.gz QSZYJDHOTYFLAU-UHFFFAOYSA-N 0 0 192.218 0.529 20 30 ACEDRN C[C@@H](C#N)OC(=O)C1CCC(O)CC1 795646442 582924250 /nfs/dbraw/zinc/92/42/50/582924250.db2.gz VTAFGACRFXUKRG-UEJVZZJDSA-N 0 0 197.234 0.993 20 30 ACEDRN CO[C@@H](C)CC(=O)N1CC(C)(C#N)C1 796427973 582924706 /nfs/dbraw/zinc/92/47/06/582924706.db2.gz CRBGUPMXARHUNV-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CCCN1C[C@@H](F)C[C@H]1C(=O)OC 796512701 582924815 /nfs/dbraw/zinc/92/48/15/582924815.db2.gz NIJIDVYIBKXKJX-IUCAKERBSA-N 0 0 199.225 0.595 20 30 ACEDRN C#CCN(CC#CC)Cc1c[nH]cn1 796447156 582925325 /nfs/dbraw/zinc/92/53/25/582925325.db2.gz ZLZYWBCGEJGKNT-UHFFFAOYSA-N 0 0 187.246 0.868 20 30 ACEDRN C#CCN1C[C@H](C)O[C@]2(CCOC2)C1 796560258 582925427 /nfs/dbraw/zinc/92/54/27/582925427.db2.gz SYGRPCHCMKSGBC-WDEREUQCSA-N 0 0 195.262 0.499 20 30 ACEDRN CO[C@H](C)CC(=O)N1CC(C)(C#N)C1 796427971 582925468 /nfs/dbraw/zinc/92/54/68/582925468.db2.gz CRBGUPMXARHUNV-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CCOCCN(C)Cc1c[nH]cn1 796450696 582925759 /nfs/dbraw/zinc/92/57/59/582925759.db2.gz QSUDDOLLVQMUFJ-UHFFFAOYSA-N 0 0 193.250 0.491 20 30 ACEDRN C#CCN1C[C@@H](C)O[C@]2(CCOC2)C1 796560255 582925801 /nfs/dbraw/zinc/92/58/01/582925801.db2.gz SYGRPCHCMKSGBC-GHMZBOCLSA-N 0 0 195.262 0.499 20 30 ACEDRN C#CCN1C[C@@H](C)O[C@@]2(CCOC2)C1 796560256 582925874 /nfs/dbraw/zinc/92/58/74/582925874.db2.gz SYGRPCHCMKSGBC-MNOVXSKESA-N 0 0 195.262 0.499 20 30 ACEDRN CC[C@](C)(C#N)C(=O)OCC(=O)OC 796856799 582926090 /nfs/dbraw/zinc/92/60/90/582926090.db2.gz VXRMHRHIOSXZHF-SECBINFHSA-N 0 0 199.206 0.642 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)OCC(=O)OC 796856802 582926174 /nfs/dbraw/zinc/92/61/74/582926174.db2.gz VXRMHRHIOSXZHF-VIFPVBQESA-N 0 0 199.206 0.642 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)OCC(=O)NC 796960173 582927020 /nfs/dbraw/zinc/92/70/20/582927020.db2.gz ZMGBGACHDPMKLG-VIFPVBQESA-N 0 0 198.222 0.215 20 30 ACEDRN CC[C@](C)(C#N)C(=O)O[C@H](C)C(N)=O 797000590 582927077 /nfs/dbraw/zinc/92/70/77/582927077.db2.gz KYXRTFLMVISWFJ-HZGVNTEJSA-N 0 0 198.222 0.343 20 30 ACEDRN CC[C@](C)(C#N)C(=O)O[C@@H](C)C(N)=O 797000591 582927157 /nfs/dbraw/zinc/92/71/57/582927157.db2.gz KYXRTFLMVISWFJ-IMTBSYHQSA-N 0 0 198.222 0.343 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)O[C@H](C)C(N)=O 797000593 582927346 /nfs/dbraw/zinc/92/73/46/582927346.db2.gz KYXRTFLMVISWFJ-MUWHJKNJSA-N 0 0 198.222 0.343 20 30 ACEDRN C#CCCCCNC(=O)[C@H](O)C(C)C 797154026 582927466 /nfs/dbraw/zinc/92/74/66/582927466.db2.gz JFWBHDGUBHERMJ-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN CC[C@](C)(C#N)C(=O)OCC(=O)NC 796960167 582927471 /nfs/dbraw/zinc/92/74/71/582927471.db2.gz ZMGBGACHDPMKLG-SECBINFHSA-N 0 0 198.222 0.215 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)O[C@@H](C)C(N)=O 797000594 582927572 /nfs/dbraw/zinc/92/75/72/582927572.db2.gz KYXRTFLMVISWFJ-RCOVLWMOSA-N 0 0 198.222 0.343 20 30 ACEDRN CCCC(=O)OCC(=O)NCCC#N 797649652 582927783 /nfs/dbraw/zinc/92/77/83/582927783.db2.gz LAMJXGXFKIRQCM-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN CC(C)C(=O)OCC(=O)NCCC#N 797584430 582928029 /nfs/dbraw/zinc/92/80/29/582928029.db2.gz PWDOLPBXWUCZFF-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN N#CCCNC(=O)NCC1(C#N)CC1 797519539 582928259 /nfs/dbraw/zinc/92/82/59/582928259.db2.gz CRMLJKJUPQAWGT-UHFFFAOYSA-N 0 0 192.222 0.503 20 30 ACEDRN C#CCNC(=O)NCC1(CC#N)CC1 797400722 582928313 /nfs/dbraw/zinc/92/83/13/582928313.db2.gz MNJSTHXPCFAZON-UHFFFAOYSA-N 0 0 191.234 0.613 20 30 ACEDRN C=CCOCCOC(=O)C1CC(=O)C1 797323455 582928410 /nfs/dbraw/zinc/92/84/10/582928410.db2.gz JTKNWOBNQYKDNH-UHFFFAOYSA-N 0 0 198.218 0.711 20 30 ACEDRN CCON(C)C(=O)NCC1(C#N)CC1 797581336 582928575 /nfs/dbraw/zinc/92/85/75/582928575.db2.gz SPLFTGCRMUUJSK-UHFFFAOYSA-N 0 0 197.238 0.883 20 30 ACEDRN N#CC1(CNC(=O)C2=COCC2)CC1 797780529 582928732 /nfs/dbraw/zinc/92/87/32/582928732.db2.gz POCWNJZBUVHDRU-UHFFFAOYSA-N 0 0 192.218 0.711 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCO[C@H]1C(=C)C 798036382 582928888 /nfs/dbraw/zinc/92/88/88/582928888.db2.gz JGWCIIXVJITCBG-ONGXEEELSA-N 0 0 193.246 0.717 20 30 ACEDRN CC[C@H](CO)C(=O)NCC1(C#N)CC1 797780777 582928894 /nfs/dbraw/zinc/92/88/94/582928894.db2.gz SXDDBXRIIHQJII-MRVPVSSYSA-N 0 0 196.250 0.425 20 30 ACEDRN Cc1oc(C#N)cc1C(=O)OCCO 797888460 582928906 /nfs/dbraw/zinc/92/89/06/582928906.db2.gz ZPGBPLZVIYOKCB-UHFFFAOYSA-N 0 0 195.174 0.609 20 30 ACEDRN CC[C@H](CO)C(=O)N1CC(C)(C#N)C1 797762078 582928932 /nfs/dbraw/zinc/92/89/32/582928932.db2.gz VNVWOBXHYHUSNV-MRVPVSSYSA-N 0 0 196.250 0.377 20 30 ACEDRN CC[C@@H](CO)C(=O)N1CC(C)(C#N)C1 797762088 582928959 /nfs/dbraw/zinc/92/89/59/582928959.db2.gz VNVWOBXHYHUSNV-QMMMGPOBSA-N 0 0 196.250 0.377 20 30 ACEDRN COC[C@@H](C#N)OC(=O)c1ccc[nH]1 797858875 582929004 /nfs/dbraw/zinc/92/90/04/582929004.db2.gz HZAPIVFSWNNPQG-SSDOTTSWSA-N 0 0 194.190 0.710 20 30 ACEDRN COCC#CCOC(=O)c1ccc[nH]1 797858720 582929027 /nfs/dbraw/zinc/92/90/27/582929027.db2.gz WOSZIXRGHFRPOH-UHFFFAOYSA-N 0 0 193.202 0.821 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCO[C@@H]1C(=C)C 798036379 582929096 /nfs/dbraw/zinc/92/90/96/582929096.db2.gz JGWCIIXVJITCBG-GXSJLCMTSA-N 0 0 193.246 0.717 20 30 ACEDRN CC1(C#N)CN(C(=O)C2=COCC2)C1 797761975 582929145 /nfs/dbraw/zinc/92/91/45/582929145.db2.gz RIQSQNMMLGKXKF-UHFFFAOYSA-N 0 0 192.218 0.663 20 30 ACEDRN C#CC(=O)NC[C@H]1CCO[C@@H]1C(=C)C 798036381 582929266 /nfs/dbraw/zinc/92/92/66/582929266.db2.gz JGWCIIXVJITCBG-MWLCHTKSSA-N 0 0 193.246 0.717 20 30 ACEDRN CO[C@H](C)CC(=O)NCC1(C#N)CC1 797779932 582929298 /nfs/dbraw/zinc/92/92/98/582929298.db2.gz KLQPAQBPKPBVRB-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](CO)C(=O)NCC1(C#N)CC1 797780778 582929323 /nfs/dbraw/zinc/92/93/23/582929323.db2.gz SXDDBXRIIHQJII-QMMMGPOBSA-N 0 0 196.250 0.425 20 30 ACEDRN C#CC(=O)NC[C@H]1CCO[C@H]1C(=C)C 798036380 582929333 /nfs/dbraw/zinc/92/93/33/582929333.db2.gz JGWCIIXVJITCBG-KOLCDFICSA-N 0 0 193.246 0.717 20 30 ACEDRN COC[C@H](C#N)OC(=O)c1ccc[nH]1 797858876 582929338 /nfs/dbraw/zinc/92/93/38/582929338.db2.gz HZAPIVFSWNNPQG-ZETCQYMHSA-N 0 0 194.190 0.710 20 30 ACEDRN C#CCNC(=O)c1cc(C#N)oc1C 797795881 582929357 /nfs/dbraw/zinc/92/93/57/582929357.db2.gz HPIVBUDSBIFDRY-UHFFFAOYSA-N 0 0 188.186 0.823 20 30 ACEDRN C#CCOCCC(=O)N[C@@H]1C[C@H]1CC 798095207 582929640 /nfs/dbraw/zinc/92/96/40/582929640.db2.gz QAXCUMCSUNUKCJ-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#Cc1cncc(C(=O)N(C)OC)c1 798151097 582929665 /nfs/dbraw/zinc/92/96/65/582929665.db2.gz YLHYQUOJRNVAGO-UHFFFAOYSA-N 0 0 190.202 0.696 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCCC[C@H]1O 798152566 582929692 /nfs/dbraw/zinc/92/96/92/582929692.db2.gz WLIAAIKQZNGSBR-VHSXEESVSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCNC(=O)c1conc1C1CC1 798152456 582929756 /nfs/dbraw/zinc/92/97/56/582929756.db2.gz ONQWSERCSCVAGM-UHFFFAOYSA-N 0 0 190.202 0.915 20 30 ACEDRN C#Cc1ccc(C(=O)NCCF)nc1 798060281 582929767 /nfs/dbraw/zinc/92/97/67/582929767.db2.gz ZCKOJFOZLWJTSN-UHFFFAOYSA-N 0 0 192.193 0.762 20 30 ACEDRN C#Cc1ccc(C(=O)NCCF)cn1 798059196 582929830 /nfs/dbraw/zinc/92/98/30/582929830.db2.gz CLICEYIQQMWOPF-UHFFFAOYSA-N 0 0 192.193 0.762 20 30 ACEDRN C#Cc1cncc(C(=O)NOCC)c1 798154796 582929867 /nfs/dbraw/zinc/92/98/67/582929867.db2.gz RYFYBVJMWLGKBC-UHFFFAOYSA-N 0 0 190.202 0.744 20 30 ACEDRN CC(=O)OCCNC(=O)C(C)(C)C#N 798138108 582929880 /nfs/dbraw/zinc/92/98/80/582929880.db2.gz HLQLETORERCUNE-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN C#Cc1cncc(C(=O)NCC#N)c1 798176729 582929948 /nfs/dbraw/zinc/92/99/48/582929948.db2.gz RILTZMOWOPCAJG-UHFFFAOYSA-N 0 0 185.186 0.316 20 30 ACEDRN C#Cc1cncc(C(=O)NC2CC2)c1 798152221 582930010 /nfs/dbraw/zinc/93/00/10/582930010.db2.gz GWVGLDOGRNQPCL-UHFFFAOYSA-N 0 0 186.214 0.955 20 30 ACEDRN C#CCNC(=O)c1cncc(C#C)c1 798152437 582930016 /nfs/dbraw/zinc/93/00/16/582930016.db2.gz NJHVUBAFHYWAOA-UHFFFAOYSA-N 0 0 184.198 0.426 20 30 ACEDRN CC1(C#N)CN(CCC2OCCO2)C1 798193716 582930043 /nfs/dbraw/zinc/93/00/43/582930043.db2.gz NNQKYPHFKCYGFM-UHFFFAOYSA-N 0 0 196.250 0.595 20 30 ACEDRN CCOCC1(C(=O)NCCC#N)CC1 799730760 582933685 /nfs/dbraw/zinc/93/36/85/582933685.db2.gz FBZZUAFDOUTTJK-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C#CCN1CCC[C@H]1C(=O)NCCF 798060294 582930145 /nfs/dbraw/zinc/93/01/45/582930145.db2.gz ZGAJROGCXJHRNA-VIFPVBQESA-N 0 0 198.241 0.170 20 30 ACEDRN C#Cc1cncc(C(=O)NCC=C)c1 798151964 582930182 /nfs/dbraw/zinc/93/01/82/582930182.db2.gz NPDHRWPZUMSZNO-UHFFFAOYSA-N 0 0 186.214 0.979 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCCC[C@@H]1O 798152567 582930226 /nfs/dbraw/zinc/93/02/26/582930226.db2.gz WLIAAIKQZNGSBR-ZJUUUORDSA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@H](NC(=O)NCC#CC)C(C)C 798544049 582930443 /nfs/dbraw/zinc/93/04/43/582930443.db2.gz AYNPCTLMRUOEFK-JTQLQIEISA-N 0 0 192.262 0.967 20 30 ACEDRN C#Cc1cncc(C(=O)N(C)CC#N)c1 798285419 582930573 /nfs/dbraw/zinc/93/05/73/582930573.db2.gz ZZCXGPPYBLYGAL-UHFFFAOYSA-N 0 0 199.213 0.658 20 30 ACEDRN C#C[C@@H](NC(=O)NCC#CC)C(C)C 798544050 582930592 /nfs/dbraw/zinc/93/05/92/582930592.db2.gz AYNPCTLMRUOEFK-SNVBAGLBSA-N 0 0 192.262 0.967 20 30 ACEDRN C#C[C@@H](NC(=O)N[C@H](C)C#C)C(C)C 798545973 582930720 /nfs/dbraw/zinc/93/07/20/582930720.db2.gz LIEVGEGNWPROSA-NXEZZACHSA-N 0 0 192.262 0.965 20 30 ACEDRN C#CCN(CC#N)C(=O)OCC1CC1 798491354 582930726 /nfs/dbraw/zinc/93/07/26/582930726.db2.gz RDHWDKIKBXFJSC-UHFFFAOYSA-N 0 0 192.218 0.992 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C#C)C(C)C 798545974 582930734 /nfs/dbraw/zinc/93/07/34/582930734.db2.gz LIEVGEGNWPROSA-UWVGGRQHSA-N 0 0 192.262 0.965 20 30 ACEDRN COC/C=C\C(=O)N(C)C[C@@H](C)C#N 798283947 582930735 /nfs/dbraw/zinc/93/07/35/582930735.db2.gz PITTWLONHAEOKA-WBSSQXGSSA-N 0 0 196.250 0.807 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C#C)C(C)C 798545976 582930764 /nfs/dbraw/zinc/93/07/64/582930764.db2.gz LIEVGEGNWPROSA-ZJUUUORDSA-N 0 0 192.262 0.965 20 30 ACEDRN COC/C=C\C(=O)N(C)C[C@H](C)C#N 798283950 582930805 /nfs/dbraw/zinc/93/08/05/582930805.db2.gz PITTWLONHAEOKA-XRVBUDJMSA-N 0 0 196.250 0.807 20 30 ACEDRN C=C(CO)C(=O)Nc1ncccc1O 798302899 582930868 /nfs/dbraw/zinc/93/08/68/582930868.db2.gz OWCISZZYWQSCMW-UHFFFAOYSA-N 0 0 194.190 0.274 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C#C)C(C)C 798545975 582930914 /nfs/dbraw/zinc/93/09/14/582930914.db2.gz LIEVGEGNWPROSA-VHSXEESVSA-N 0 0 192.262 0.965 20 30 ACEDRN C#Cc1cncc(C(=O)NCC#CC)c1 798301555 582931008 /nfs/dbraw/zinc/93/10/08/582931008.db2.gz XJXRYNBGKATUDS-UHFFFAOYSA-N 0 0 198.225 0.816 20 30 ACEDRN COC/C=C/C(=O)N(C)C[C@@H](C)C#N 798283944 582931052 /nfs/dbraw/zinc/93/10/52/582931052.db2.gz PITTWLONHAEOKA-MOVJSRMASA-N 0 0 196.250 0.807 20 30 ACEDRN COC/C=C/C(=O)N(C)C[C@H](C)C#N 798283949 582931085 /nfs/dbraw/zinc/93/10/85/582931085.db2.gz PITTWLONHAEOKA-XNPJLODASA-N 0 0 196.250 0.807 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H](F)C(C)C 798801431 582931404 /nfs/dbraw/zinc/93/14/04/582931404.db2.gz OHOJJGRRDVXBHU-VIFPVBQESA-N 0 0 196.225 0.966 20 30 ACEDRN C=CCCCOC(=O)c1cnnn1C 798795291 582931776 /nfs/dbraw/zinc/93/17/76/582931776.db2.gz RDERSJWOTMUUNW-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C=C(C)CCOC(=O)c1cnnn1C 798835799 582931787 /nfs/dbraw/zinc/93/17/87/582931787.db2.gz SSRRALJPXJAYSN-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C#CCCCC(=O)N(CC#C)CC#N 798805127 582931840 /nfs/dbraw/zinc/93/18/40/582931840.db2.gz YMOUKOMSMUEPOS-UHFFFAOYSA-N 0 0 188.230 0.775 20 30 ACEDRN C#CCN(CC#N)C(=O)COCC=C 798800833 582931907 /nfs/dbraw/zinc/93/19/07/582931907.db2.gz OCDWSMAFTXAINE-UHFFFAOYSA-N 0 0 192.218 0.174 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H](C)OCC 798803057 582931974 /nfs/dbraw/zinc/93/19/74/582931974.db2.gz JGIMADPISOIECF-VIFPVBQESA-N 0 0 194.234 0.397 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H](F)C(C)C 798801430 582932001 /nfs/dbraw/zinc/93/20/01/582932001.db2.gz OHOJJGRRDVXBHU-SECBINFHSA-N 0 0 196.225 0.966 20 30 ACEDRN CC#CCCOC(=O)c1cnnn1C 798797346 582932045 /nfs/dbraw/zinc/93/20/45/582932045.db2.gz NMLHTWKEXDDFOQ-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C=CCN1CC[C@@H](OC(=O)CC)C1=O 798567485 582932050 /nfs/dbraw/zinc/93/20/50/582932050.db2.gz SDDXIESYUXIIRQ-MRVPVSSYSA-N 0 0 197.234 0.727 20 30 ACEDRN C#CCN(CC#N)C(=O)C(C)(C)C#N 798800918 582932068 /nfs/dbraw/zinc/93/20/68/582932068.db2.gz XSTNFIJYDHYSFA-UHFFFAOYSA-N 0 0 189.218 0.522 20 30 ACEDRN Cn1nncc1C(=O)OC(C)(C)C#N 798841955 582932105 /nfs/dbraw/zinc/93/21/05/582932105.db2.gz MVZNYCOWRBQWPS-UHFFFAOYSA-N 0 0 194.194 0.274 20 30 ACEDRN C=CCN1CC[C@H](OC(=O)CC)C1=O 798567486 582932147 /nfs/dbraw/zinc/93/21/47/582932147.db2.gz SDDXIESYUXIIRQ-QMMMGPOBSA-N 0 0 197.234 0.727 20 30 ACEDRN C#C[C@H](NC(=O)C1(C)COC1)C(C)C 799048879 582932243 /nfs/dbraw/zinc/93/22/43/582932243.db2.gz WVQRNVNUXLSBMV-VIFPVBQESA-N 0 0 195.262 0.797 20 30 ACEDRN CC(=NOCC(N)=O)c1cnoc1C 799485809 582932485 /nfs/dbraw/zinc/93/24/85/582932485.db2.gz WEGXMFHXIFHKAC-UHFFFAOYSA-N 0 0 197.194 0.209 20 30 ACEDRN C#CCN(CC#N)C[C@@H]1CCCOC1 799201664 582932500 /nfs/dbraw/zinc/93/25/00/582932500.db2.gz OKLCBJBQJALHBL-NSHDSACASA-N 0 0 192.262 0.872 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cnoc1C 799481809 582932630 /nfs/dbraw/zinc/93/26/30/582932630.db2.gz JODJTEPGMSAFJL-ZCFIWIBFSA-N 0 0 197.238 0.677 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cnoc1C 799481808 582932657 /nfs/dbraw/zinc/93/26/57/582932657.db2.gz JODJTEPGMSAFJL-LURJTMIESA-N 0 0 197.238 0.677 20 30 ACEDRN C#CCNC(=O)c1cc(C2CC2)no1 799407540 582932781 /nfs/dbraw/zinc/93/27/81/582932781.db2.gz VKKQFDSGCQHJIM-UHFFFAOYSA-N 0 0 190.202 0.915 20 30 ACEDRN C#CCN(C)Cc1ncnn1CCF 799322428 582932788 /nfs/dbraw/zinc/93/27/88/582932788.db2.gz IIBUNLALJRWTDZ-UHFFFAOYSA-N 0 0 196.229 0.313 20 30 ACEDRN C=CCN(Cc1nnn(C)n1)C(C)C 799296753 582932813 /nfs/dbraw/zinc/93/28/13/582932813.db2.gz ODUNPIHHTITOGO-UHFFFAOYSA-N 0 0 195.270 0.607 20 30 ACEDRN C#CCCN1CCOC[C@@]12CCOC2 799348113 582932823 /nfs/dbraw/zinc/93/28/23/582932823.db2.gz YRIMAWVXRSFBFD-NSHDSACASA-N 0 0 195.262 0.501 20 30 ACEDRN C#CCN(CC#N)C[C@H]1CCCOC1 799201663 582932947 /nfs/dbraw/zinc/93/29/47/582932947.db2.gz OKLCBJBQJALHBL-LLVKDONJSA-N 0 0 192.262 0.872 20 30 ACEDRN C#CCNC(=O)Nc1cncc(F)c1 799234431 582933064 /nfs/dbraw/zinc/93/30/64/582933064.db2.gz SIJJSVJNJGSISD-UHFFFAOYSA-N 0 0 193.181 0.975 20 30 ACEDRN C#CCN(CC#N)CCn1ccnc1 799201717 582933091 /nfs/dbraw/zinc/93/30/91/582933091.db2.gz VCLOGANVTOXKBU-UHFFFAOYSA-N 0 0 188.234 0.342 20 30 ACEDRN C#CCCN1CCOC[C@]12CCOC2 799348112 582933103 /nfs/dbraw/zinc/93/31/03/582933103.db2.gz YRIMAWVXRSFBFD-LLVKDONJSA-N 0 0 195.262 0.501 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(COCC)CC1 799722336 582933351 /nfs/dbraw/zinc/93/33/51/582933351.db2.gz NLDMEZVMEAAZMU-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)COC(=O)[C@H]1CCCC(=O)N1 800244390 582933615 /nfs/dbraw/zinc/93/36/15/582933615.db2.gz ALHUHWVGBJIIFV-MRVPVSSYSA-N 0 0 197.234 0.774 20 30 ACEDRN C#CCCOC(=O)[C@H]1CCCC(=O)N1 800241050 582933631 /nfs/dbraw/zinc/93/36/31/582933631.db2.gz CIGYHVDFTHJCBB-MRVPVSSYSA-N 0 0 195.218 0.222 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1n[nH]cc1C 799729907 582933696 /nfs/dbraw/zinc/93/36/96/582933696.db2.gz ZRIMGRWHIPLLOH-MRVPVSSYSA-N 0 0 191.234 0.812 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(COCC)CC1 799722337 582933738 /nfs/dbraw/zinc/93/37/38/582933738.db2.gz NLDMEZVMEAAZMU-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCCC(=O)N1 800244128 582933808 /nfs/dbraw/zinc/93/38/08/582933808.db2.gz MIWHGIBWFXXVOE-RNFRBKRXSA-N 0 0 196.206 0.110 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H]1CCCC(=O)N1 800244127 582933821 /nfs/dbraw/zinc/93/38/21/582933821.db2.gz MIWHGIBWFXXVOE-NKWVEPMBSA-N 0 0 196.206 0.110 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1n[nH]cc1C 799729908 582933854 /nfs/dbraw/zinc/93/38/54/582933854.db2.gz ZRIMGRWHIPLLOH-QMMMGPOBSA-N 0 0 191.234 0.812 20 30 ACEDRN C=CCCOC(=O)[C@H]1CCCC(=O)N1 800242607 582933916 /nfs/dbraw/zinc/93/39/16/582933916.db2.gz WBMXIUDEFGGXPZ-MRVPVSSYSA-N 0 0 197.234 0.774 20 30 ACEDRN CC(C)(C#N)CCON=C(N)CCO 799963356 582934035 /nfs/dbraw/zinc/93/40/35/582934035.db2.gz KNWSFVVWRVQIJE-UHFFFAOYSA-N 0 0 199.254 0.807 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1O[C@@H](C)C[C@H]1C 800539463 582934235 /nfs/dbraw/zinc/93/42/35/582934235.db2.gz CTEASFPMLRFXBR-XFWSIPNHSA-N 0 0 195.262 0.938 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C 800539459 582934261 /nfs/dbraw/zinc/93/42/61/582934261.db2.gz CTEASFPMLRFXBR-AATLWQCWSA-N 0 0 195.262 0.938 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@H]1C(=O)NCCC#N 800555618 582934328 /nfs/dbraw/zinc/93/43/28/582934328.db2.gz GJPCRXKFKTUGER-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN CC#CCCOC(=O)c1cn(C)nn1 808662833 582934374 /nfs/dbraw/zinc/93/43/74/582934374.db2.gz NWQILCRBCMZBLZ-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN N#Cc1ccn(C[C@@H]2CNC(=O)O2)c1 800868941 582934406 /nfs/dbraw/zinc/93/44/06/582934406.db2.gz RRICXVBBHJQWQN-QMMMGPOBSA-N 0 0 191.190 0.468 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1O[C@H](C)C[C@H]1C 800550574 582934457 /nfs/dbraw/zinc/93/44/57/582934457.db2.gz YVGGUMAKKFOWRZ-OPRDCNLKSA-N 0 0 195.262 0.892 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@H](C(=O)NCCC#N)O1 800555620 582934500 /nfs/dbraw/zinc/93/45/00/582934500.db2.gz GJPCRXKFKTUGER-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C#CCOCCOC(=O)CCC(C)=O 800398440 582934514 /nfs/dbraw/zinc/93/45/14/582934514.db2.gz KPFKQAXHHWKSDE-UHFFFAOYSA-N 0 0 198.218 0.549 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1O[C@@H](C)C[C@@H]1C 800550572 582934527 /nfs/dbraw/zinc/93/45/27/582934527.db2.gz YVGGUMAKKFOWRZ-LPEHRKFASA-N 0 0 195.262 0.892 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1O[C@H](C)C[C@@H]1C 800550568 582934546 /nfs/dbraw/zinc/93/45/46/582934546.db2.gz YVGGUMAKKFOWRZ-IVZWLZJFSA-N 0 0 195.262 0.892 20 30 ACEDRN CC(=O)CCC(=O)NC1=NO[C@H](C)C1 800526475 582934568 /nfs/dbraw/zinc/93/45/68/582934568.db2.gz KDTWXMTXYVKZPE-SSDOTTSWSA-N 0 0 198.222 0.594 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@@H]1C(=O)NCCC#N 800555621 582934581 /nfs/dbraw/zinc/93/45/81/582934581.db2.gz GJPCRXKFKTUGER-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1O[C@H](C)C[C@@H]1C 800539460 582934591 /nfs/dbraw/zinc/93/45/91/582934591.db2.gz CTEASFPMLRFXBR-AXTSPUMRSA-N 0 0 195.262 0.938 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1O[C@@H](C)C[C@H]1C 800550569 582934607 /nfs/dbraw/zinc/93/46/07/582934607.db2.gz YVGGUMAKKFOWRZ-KXUCPTDWSA-N 0 0 195.262 0.892 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@@H](C(=O)NCCC#N)O1 800555619 582934619 /nfs/dbraw/zinc/93/46/19/582934619.db2.gz GJPCRXKFKTUGER-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN C#CCN(C)c1nnc(COC)n1C 800729306 582934675 /nfs/dbraw/zinc/93/46/75/582934675.db2.gz SPYJOIYXSCTIPD-UHFFFAOYSA-N 0 0 194.238 0.031 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1O[C@H](C)C[C@H]1C 800539462 582934694 /nfs/dbraw/zinc/93/46/94/582934694.db2.gz CTEASFPMLRFXBR-UTINFBMNSA-N 0 0 195.262 0.938 20 30 ACEDRN N#Cc1ccn(C[C@H]2CNC(=O)O2)c1 800868940 582934738 /nfs/dbraw/zinc/93/47/38/582934738.db2.gz RRICXVBBHJQWQN-MRVPVSSYSA-N 0 0 191.190 0.468 20 30 ACEDRN CC(=O)CCC(=O)NC1=NO[C@@H](C)C1 800526476 582934754 /nfs/dbraw/zinc/93/47/54/582934754.db2.gz KDTWXMTXYVKZPE-ZETCQYMHSA-N 0 0 198.222 0.594 20 30 ACEDRN CC#CC(=O)NCCC(=O)OC(C)C 801113314 582935093 /nfs/dbraw/zinc/93/50/93/582935093.db2.gz MBLKQQJXURHVME-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)NCCc1ccncc1 801137872 582935130 /nfs/dbraw/zinc/93/51/30/582935130.db2.gz PGRFUEZVDXMLQE-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN CC#CC(=O)NC[C@H](C)C(=O)OCC 801167174 582935163 /nfs/dbraw/zinc/93/51/63/582935163.db2.gz XIXCKUCPUFWTTO-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN CC#CC(=O)N(CCCC)CC(N)=O 801133957 582935172 /nfs/dbraw/zinc/93/51/72/582935172.db2.gz PBEVOMWEXGKZGI-UHFFFAOYSA-N 0 0 196.250 0.124 20 30 ACEDRN CC#CC(=O)N[C@H](C)Cn1ccnc1 801132476 582935238 /nfs/dbraw/zinc/93/52/38/582935238.db2.gz ITJBKEDZVFHPHB-SECBINFHSA-N 0 0 191.234 0.411 20 30 ACEDRN CC#CC(=O)N(CC)C[C@H]1CCOC1 801141769 582935293 /nfs/dbraw/zinc/93/52/93/582935293.db2.gz QXOMIZVPMUNBKN-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CC(=O)N[C@@H]1C[C@@H](OC)C1(C)C 801167610 582935295 /nfs/dbraw/zinc/93/52/95/582935295.db2.gz XORHWWAAEARXOO-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CC(=O)N1CCc2n[nH]cc2C1 801117012 582935312 /nfs/dbraw/zinc/93/53/12/582935312.db2.gz OOAIDICDZJPEGU-UHFFFAOYSA-N 0 0 189.218 0.318 20 30 ACEDRN C#CCN(C)C(=O)C(=O)OC(C)(C)C 800904645 582935316 /nfs/dbraw/zinc/93/53/16/582935316.db2.gz ZYDWZFJNRYYLPP-UHFFFAOYSA-N 0 0 197.234 0.420 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@H](OC)C1(C)C 801167609 582935324 /nfs/dbraw/zinc/93/53/24/582935324.db2.gz XORHWWAAEARXOO-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CC(=O)NCCC(=O)NCCC 801137776 582935376 /nfs/dbraw/zinc/93/53/76/582935376.db2.gz NMFMCEQCYIKJGQ-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN CC#CC(=O)N(CC)C[C@@H]1CCOC1 801141768 582935420 /nfs/dbraw/zinc/93/54/20/582935420.db2.gz QXOMIZVPMUNBKN-JTQLQIEISA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CC(=O)NC[C@@H](C)C(=O)OCC 801167173 582935436 /nfs/dbraw/zinc/93/54/36/582935436.db2.gz XIXCKUCPUFWTTO-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN CC#CC(=O)N[C@@H](C)Cn1ccnc1 801132477 582935447 /nfs/dbraw/zinc/93/54/47/582935447.db2.gz ITJBKEDZVFHPHB-VIFPVBQESA-N 0 0 191.234 0.411 20 30 ACEDRN CC#CC(=O)NCC1(C(=O)OC)CC1 801201575 582935531 /nfs/dbraw/zinc/93/55/31/582935531.db2.gz PSVVKDQQELDQOL-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN C#C[C@H](NC(=O)C#CC)[C@@H]1CCCO1 801200677 582935571 /nfs/dbraw/zinc/93/55/71/582935571.db2.gz UUXKQAMZWZLSED-UWVGGRQHSA-N 0 0 191.230 0.307 20 30 ACEDRN CC#CC(=O)N[C@H]1CCC[C@H]1CCO 801204975 582935576 /nfs/dbraw/zinc/93/55/76/582935576.db2.gz WWLGXTQUHMXIOP-UWVGGRQHSA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@H](NC(=O)C#CC)[C@H]1CCCO1 801200678 582935600 /nfs/dbraw/zinc/93/56/00/582935600.db2.gz UUXKQAMZWZLSED-VHSXEESVSA-N 0 0 191.230 0.307 20 30 ACEDRN C#C[C@@H](NC(=O)C#CC)[C@H]1CCCO1 801200676 582935672 /nfs/dbraw/zinc/93/56/72/582935672.db2.gz UUXKQAMZWZLSED-NXEZZACHSA-N 0 0 191.230 0.307 20 30 ACEDRN CC#CC(=O)N1CCC[C@@]1(CC)CO 801218913 582935680 /nfs/dbraw/zinc/93/56/80/582935680.db2.gz AGHZKUPOTRAEQB-NSHDSACASA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CC(=O)N1CCC[C@]1(CC)CO 801218912 582935816 /nfs/dbraw/zinc/93/58/16/582935816.db2.gz AGHZKUPOTRAEQB-LLVKDONJSA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CC(=O)NCc1ncc(CC)o1 801196648 582935835 /nfs/dbraw/zinc/93/58/35/582935835.db2.gz BSGZUKMNOBEMET-UHFFFAOYSA-N 0 0 192.218 0.877 20 30 ACEDRN CC#CC(=O)NCC1(COC)CCC1 801306506 582935865 /nfs/dbraw/zinc/93/58/65/582935865.db2.gz CNBPADFKEOKHSA-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C=CCCC(=O)OC[C@@H]1CNC(=O)O1 801251909 582935921 /nfs/dbraw/zinc/93/59/21/582935921.db2.gz VVJOVNOGCRIDOY-ZETCQYMHSA-N 0 0 199.206 0.604 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCC[C@H]1CCO 801204976 582935927 /nfs/dbraw/zinc/93/59/27/582935927.db2.gz WWLGXTQUHMXIOP-VHSXEESVSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)NCCc1ccn(C)n1 801193201 582935959 /nfs/dbraw/zinc/93/59/59/582935959.db2.gz ZFSHRBKYWPBRNC-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN CC#CC(=O)N[C@H](CO)CC1CCC1 801298895 582936013 /nfs/dbraw/zinc/93/60/13/582936013.db2.gz JNDFQHRTUIAWJW-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)NC1COC(C)(C)OC1 801191203 582936027 /nfs/dbraw/zinc/93/60/27/582936027.db2.gz IWHSIERIYGUOKL-UHFFFAOYSA-N 0 0 197.234 0.277 20 30 ACEDRN CC#CC(=O)N[C@H]1CCC[C@@H]1CCO 801204977 582936054 /nfs/dbraw/zinc/93/60/54/582936054.db2.gz WWLGXTQUHMXIOP-ZJUUUORDSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)N1CCC2(CCO2)CC1 801308774 582936182 /nfs/dbraw/zinc/93/61/82/582936182.db2.gz WDNYBZRZWDZQIX-UHFFFAOYSA-N 0 0 193.246 0.791 20 30 ACEDRN C=CCCC(=O)OC[C@H]1CNC(=O)O1 801251906 582936194 /nfs/dbraw/zinc/93/61/94/582936194.db2.gz VVJOVNOGCRIDOY-SSDOTTSWSA-N 0 0 199.206 0.604 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCC[C@@H]1CCO 801204974 582936279 /nfs/dbraw/zinc/93/62/79/582936279.db2.gz WWLGXTQUHMXIOP-NXEZZACHSA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@@H](NC(=O)C#CC)[C@@H]1CCCO1 801200679 582936283 /nfs/dbraw/zinc/93/62/83/582936283.db2.gz UUXKQAMZWZLSED-ZJUUUORDSA-N 0 0 191.230 0.307 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)CC1CCC1 801298896 582936294 /nfs/dbraw/zinc/93/62/94/582936294.db2.gz JNDFQHRTUIAWJW-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)N(CC(C)(C)O)C1CC1 801202576 582936302 /nfs/dbraw/zinc/93/63/02/582936302.db2.gz GNLCBAXGPJMEJT-UHFFFAOYSA-N 0 0 195.262 0.772 20 30 ACEDRN CC#CC(=O)N1CCCc2n[nH]cc21 801279805 582936348 /nfs/dbraw/zinc/93/63/48/582936348.db2.gz ZUVLHHAPRUEIAE-UHFFFAOYSA-N 0 0 189.218 0.712 20 30 ACEDRN CC#CC(=O)N[C@@H](C(C)C)C(C)(C)O 801227001 582936330 /nfs/dbraw/zinc/93/63/30/582936330.db2.gz DFRFVRAXWAUCLO-JTQLQIEISA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCN(C)c1nnc(CC)n1CC 801907646 582936680 /nfs/dbraw/zinc/93/66/80/582936680.db2.gz KXDYVISQGZDTDT-UHFFFAOYSA-N 0 0 192.266 0.930 20 30 ACEDRN C[C@@H](C#N)OCCOCc1ncc[nH]1 801658694 582936971 /nfs/dbraw/zinc/93/69/71/582936971.db2.gz GPEKWSATEDANKE-QMMMGPOBSA-N 0 0 195.222 0.855 20 30 ACEDRN C[C@H](C#N)OCCOCc1ncc[nH]1 801658693 582937057 /nfs/dbraw/zinc/93/70/57/582937057.db2.gz GPEKWSATEDANKE-MRVPVSSYSA-N 0 0 195.222 0.855 20 30 ACEDRN Cc1noc(OCCO[C@@H](C)C#N)n1 801657318 582937173 /nfs/dbraw/zinc/93/71/73/582937173.db2.gz JZISCVQVZLZHQG-LURJTMIESA-N 0 0 197.194 0.686 20 30 ACEDRN C#CCN(C)C(=O)Nc1ccncn1 801723689 582937178 /nfs/dbraw/zinc/93/71/78/582937178.db2.gz XGKCJWXPMNVHLQ-UHFFFAOYSA-N 0 0 190.206 0.574 20 30 ACEDRN C#CCOC(=O)c1cc(C=O)[nH]c1C 801408543 582937197 /nfs/dbraw/zinc/93/71/97/582937197.db2.gz SKFPOQNKWZZKOS-UHFFFAOYSA-N 0 0 191.186 0.926 20 30 ACEDRN C#CCN(C)Cc1ccc(OC)nn1 801549691 582937206 /nfs/dbraw/zinc/93/72/06/582937206.db2.gz WWNINEZPLFWWGR-UHFFFAOYSA-N 0 0 191.234 0.550 20 30 ACEDRN Cc1noc(OCCO[C@H](C)C#N)n1 801657427 582937235 /nfs/dbraw/zinc/93/72/35/582937235.db2.gz JZISCVQVZLZHQG-ZCFIWIBFSA-N 0 0 197.194 0.686 20 30 ACEDRN C#CCN(C)C(=O)Nc1ccnn1C 801708562 582937275 /nfs/dbraw/zinc/93/72/75/582937275.db2.gz XOKPOTASDVERKD-UHFFFAOYSA-N 0 0 192.222 0.517 20 30 ACEDRN Cc1[nH]c(C=O)cc1C(=O)OCC#N 801408132 582937290 /nfs/dbraw/zinc/93/72/90/582937290.db2.gz RKVPQRJTYGCKGB-UHFFFAOYSA-N 0 0 192.174 0.816 20 30 ACEDRN C#CCN(C)C(=O)Nc1cccnn1 801636505 582937373 /nfs/dbraw/zinc/93/73/73/582937373.db2.gz KPFOWKCXAKSNAL-UHFFFAOYSA-N 0 0 190.206 0.574 20 30 ACEDRN C#CC(=O)N(CC1CCOCC1)OC 801596736 582937651 /nfs/dbraw/zinc/93/76/51/582937651.db2.gz MTUVZEGDICZMIY-UHFFFAOYSA-N 0 0 197.234 0.436 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(COC)CCC1 803120434 582937978 /nfs/dbraw/zinc/93/79/78/582937978.db2.gz IDSIEOMAOJJPEE-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCCC(=O)OCc1cnn(C)n1 802978571 582938055 /nfs/dbraw/zinc/93/80/55/582938055.db2.gz OHELFOXKZHHFOA-UHFFFAOYSA-N 0 0 195.222 0.825 20 30 ACEDRN CN(CC#N)CN1CCC(C)(C)C1=O 839984027 582938338 /nfs/dbraw/zinc/93/83/38/582938338.db2.gz UBFNLXTXAHCUNV-UHFFFAOYSA-N 0 0 195.266 0.658 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H](O)C(C)C 803190554 582938465 /nfs/dbraw/zinc/93/84/65/582938465.db2.gz IOIMWTJAUYVZDU-NXEZZACHSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H](O)C(C)C 803190555 582938468 /nfs/dbraw/zinc/93/84/68/582938468.db2.gz IOIMWTJAUYVZDU-VHSXEESVSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCN(C(=O)[C@H](O)C(C)C)C1CC1 803109088 582938577 /nfs/dbraw/zinc/93/85/77/582938577.db2.gz JROHLBDJABFXGK-SNVBAGLBSA-N 0 0 195.262 0.628 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(COC)CCC1 803120433 582938623 /nfs/dbraw/zinc/93/86/23/582938623.db2.gz IDSIEOMAOJJPEE-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H](O)C(C)C)C(C)C 803344917 582938773 /nfs/dbraw/zinc/93/87/73/582938773.db2.gz JHHLLXOKNVRHJM-NXEZZACHSA-N 0 0 197.278 0.777 20 30 ACEDRN CC#CC(=O)Nc1nncn1C1CC1 803517761 582938948 /nfs/dbraw/zinc/93/89/48/582938948.db2.gz VJQHELODHIQKFP-UHFFFAOYSA-N 0 0 190.206 0.575 20 30 ACEDRN C#C[C@H](NC(=O)[C@H](O)C(C)C)C(C)C 803344918 582938968 /nfs/dbraw/zinc/93/89/68/582938968.db2.gz JHHLLXOKNVRHJM-VHSXEESVSA-N 0 0 197.278 0.777 20 30 ACEDRN COCC1(C(=O)NCCC#N)CCC1 803239932 582938993 /nfs/dbraw/zinc/93/89/93/582938993.db2.gz JLMJDUYRBAFDRB-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CC#CC(=O)NCc1cc(C)nn1C 803460133 582939074 /nfs/dbraw/zinc/93/90/74/582939074.db2.gz CBNUCNJQSSNDGW-UHFFFAOYSA-N 0 0 191.234 0.368 20 30 ACEDRN C=CCOCC(=O)OCc1cn[nH]c1 803340076 582939138 /nfs/dbraw/zinc/93/91/38/582939138.db2.gz OHWIBLJHBZXUBA-UHFFFAOYSA-N 0 0 196.206 0.656 20 30 ACEDRN C=C(CO)C(=O)NC1(COC)CCC1 803741167 582939767 /nfs/dbraw/zinc/93/97/67/582939767.db2.gz VTIPZUXJJPLFJA-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C=C(CO)C(=O)N(C)[C@@H]1CCCOC1 804288875 582939789 /nfs/dbraw/zinc/93/97/89/582939789.db2.gz HSXLDRFVVFYICJ-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1[C@@H]1CCCO1 803605302 582939895 /nfs/dbraw/zinc/93/98/95/582939895.db2.gz JUZIZBMPEFCVRN-ZJUUUORDSA-N 0 0 193.246 0.790 20 30 ACEDRN C#CCN(CC)C(=O)[C@](C)(O)C1CC1 804290990 582939960 /nfs/dbraw/zinc/93/99/60/582939960.db2.gz ZBXCUELWCLDHJT-LLVKDONJSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCOC(=O)[C@H](O)c1cccnc1 803956722 582939983 /nfs/dbraw/zinc/93/99/83/582939983.db2.gz FEPIZMWQKDMSML-SECBINFHSA-N 0 0 191.186 0.291 20 30 ACEDRN C=CCOC(=O)[C@H](O)c1cccnc1 803954806 582940129 /nfs/dbraw/zinc/94/01/29/582940129.db2.gz YQNXWAJZWATKHH-SECBINFHSA-N 0 0 193.202 0.844 20 30 ACEDRN C=C(CO)C(=O)N(C)[C@H]1CCCOC1 804288876 582940145 /nfs/dbraw/zinc/94/01/45/582940145.db2.gz HSXLDRFVVFYICJ-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1[C@@H]1CCCO1 803605300 582940190 /nfs/dbraw/zinc/94/01/90/582940190.db2.gz JUZIZBMPEFCVRN-UWVGGRQHSA-N 0 0 193.246 0.790 20 30 ACEDRN C=CCOC(=O)[C@@H](O)c1cccnc1 803954807 582940196 /nfs/dbraw/zinc/94/01/96/582940196.db2.gz YQNXWAJZWATKHH-VIFPVBQESA-N 0 0 193.202 0.844 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1[C@H]1CCCO1 803605301 582940280 /nfs/dbraw/zinc/94/02/80/582940280.db2.gz JUZIZBMPEFCVRN-VHSXEESVSA-N 0 0 193.246 0.790 20 30 ACEDRN C#CC(=O)NCCC(C)(C)C(=O)OC 804262259 582940357 /nfs/dbraw/zinc/94/03/57/582940357.db2.gz JSGCLQVNRLVMCJ-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCOC(=O)[C@@H](O)c1cccnc1 803956723 582940363 /nfs/dbraw/zinc/94/03/63/582940363.db2.gz FEPIZMWQKDMSML-VIFPVBQESA-N 0 0 191.186 0.291 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1[C@H]1CCCO1 803605299 582940388 /nfs/dbraw/zinc/94/03/88/582940388.db2.gz JUZIZBMPEFCVRN-NXEZZACHSA-N 0 0 193.246 0.790 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@](C)(O)C1CC1 804619929 582940856 /nfs/dbraw/zinc/94/08/56/582940856.db2.gz GGHYMKYQCJKSPR-MWLCHTKSSA-N 0 0 195.262 0.675 20 30 ACEDRN C=C[C@@H](O)C(=O)N(OCC)C(C)C 855008507 583244334 /nfs/dbraw/zinc/24/43/34/583244334.db2.gz NOUQXCQJBPLWSA-MRVPVSSYSA-N 0 0 187.239 0.722 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@](C)(O)C1CC1 804619927 582940887 /nfs/dbraw/zinc/94/08/87/582940887.db2.gz GGHYMKYQCJKSPR-GXSJLCMTSA-N 0 0 195.262 0.675 20 30 ACEDRN CC#CC(=O)N1CCN(CC)C[C@H]1C 804379554 582940911 /nfs/dbraw/zinc/94/09/11/582940911.db2.gz NNLFSFMOYFXXLQ-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN C#CCCCNC(=O)[C@@](C)(O)C1CC1 804402567 582940932 /nfs/dbraw/zinc/94/09/32/582940932.db2.gz IVZRXDYOVZTENO-NSHDSACASA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)N[C@](C)(C(N)=O)C(C)C 804427630 582940946 /nfs/dbraw/zinc/94/09/46/582940946.db2.gz DYJJJLHFGRYAJB-JTQLQIEISA-N 0 0 196.250 0.026 20 30 ACEDRN CC#CC(=O)N[C@@](C)(C(N)=O)C(C)C 804427631 582940955 /nfs/dbraw/zinc/94/09/55/582940955.db2.gz DYJJJLHFGRYAJB-SNVBAGLBSA-N 0 0 196.250 0.026 20 30 ACEDRN CC#CC(=O)N1CCN(CC)C[C@@H]1C 804379553 582940979 /nfs/dbraw/zinc/94/09/79/582940979.db2.gz NNLFSFMOYFXXLQ-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN C[C@H](C#N)OC(=O)CN1CCCC1=O 806212010 582940991 /nfs/dbraw/zinc/94/09/91/582940991.db2.gz QYYRIAYWSQNKRS-SSDOTTSWSA-N 0 0 196.206 0.064 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@](C)(O)C1CC1 804619930 582940992 /nfs/dbraw/zinc/94/09/92/582940992.db2.gz GGHYMKYQCJKSPR-ONGXEEELSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCN(CC)C(=O)[C@@](C)(O)C1CC1 804290995 582941016 /nfs/dbraw/zinc/94/10/16/582941016.db2.gz ZBXCUELWCLDHJT-NSHDSACASA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCCCNC(=O)[C@](C)(O)C1CC1 804402566 582941025 /nfs/dbraw/zinc/94/10/25/582941025.db2.gz IVZRXDYOVZTENO-LLVKDONJSA-N 0 0 195.262 0.677 20 30 ACEDRN C=C(C)COC(=O)CN1CCCC1=O 806210181 582941085 /nfs/dbraw/zinc/94/10/85/582941085.db2.gz LKOWJQKFZRGDDL-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@](C)(O)C1CC1 804619928 582941101 /nfs/dbraw/zinc/94/11/01/582941101.db2.gz GGHYMKYQCJKSPR-KOLCDFICSA-N 0 0 195.262 0.675 20 30 ACEDRN C[C@@H](C#N)OC(=O)CN1CCCC1=O 806212011 582941253 /nfs/dbraw/zinc/94/12/53/582941253.db2.gz QYYRIAYWSQNKRS-ZETCQYMHSA-N 0 0 196.206 0.064 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1ccncn1 806438502 582941373 /nfs/dbraw/zinc/94/13/73/582941373.db2.gz GTXLMYRDWJUFRA-ZETCQYMHSA-N 0 0 190.206 0.620 20 30 ACEDRN C=CCCON1C(=O)NC(C)(C)C1=O 806672397 582941386 /nfs/dbraw/zinc/94/13/86/582941386.db2.gz BHEBSNSFXYSOOB-UHFFFAOYSA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCNC(=O)c1cnn(CCF)c1 806310064 582941392 /nfs/dbraw/zinc/94/13/92/582941392.db2.gz QRBLAAXJCILEFL-UHFFFAOYSA-N 0 0 195.197 0.216 20 30 ACEDRN C#C[C@H](CCC)NC(=O)N[C@@H](C)CO 806352181 582941396 /nfs/dbraw/zinc/94/13/96/582941396.db2.gz XYNLHPCLPCRQOQ-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)N(C)CN1CC[C@H](C)C1=O 840058335 582941398 /nfs/dbraw/zinc/94/13/98/582941398.db2.gz PBYQVZSTCHNXKJ-UWVGGRQHSA-N 0 0 194.278 0.766 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1cccnn1 806344593 582941411 /nfs/dbraw/zinc/94/14/11/582941411.db2.gz KOFWYWHMXMFMDF-SSDOTTSWSA-N 0 0 190.206 0.620 20 30 ACEDRN CC(C)Oc1ncccc1C(=O)NO 806397659 582941420 /nfs/dbraw/zinc/94/14/20/582941420.db2.gz XLTSAMGKEONOJX-UHFFFAOYSA-N 0 0 196.206 0.988 20 30 ACEDRN C#C[C@@H](C)N(C)CN1CC[C@@H](C)C1=O 840058334 582941426 /nfs/dbraw/zinc/94/14/26/582941426.db2.gz PBYQVZSTCHNXKJ-NXEZZACHSA-N 0 0 194.278 0.766 20 30 ACEDRN O=C(Cc1[nH]nc2c1CCCC2)NO 806396596 582941433 /nfs/dbraw/zinc/94/14/33/582941433.db2.gz FIZDVVXZOCDHOJ-UHFFFAOYSA-N 0 0 195.222 0.336 20 30 ACEDRN C#C[C@@H](C)N(C)CN1CC[C@H](C)C1=O 840058336 582941441 /nfs/dbraw/zinc/94/14/41/582941441.db2.gz PBYQVZSTCHNXKJ-VHSXEESVSA-N 0 0 194.278 0.766 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1ccnn1C 806409553 582941460 /nfs/dbraw/zinc/94/14/60/582941460.db2.gz BBJJEMVQIZAIFJ-ZETCQYMHSA-N 0 0 192.222 0.563 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1cccnn1 806344595 582941464 /nfs/dbraw/zinc/94/14/64/582941464.db2.gz KOFWYWHMXMFMDF-ZETCQYMHSA-N 0 0 190.206 0.620 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](O)[C@H](C)C1 806314129 582941470 /nfs/dbraw/zinc/94/14/70/582941470.db2.gz NBPNFGMTORBVSW-BDAKNGLRSA-N 0 0 196.250 0.032 20 30 ACEDRN C=CCCON1C(=O)[C@H](C)N(C)C1=O 806672915 582941481 /nfs/dbraw/zinc/94/14/81/582941481.db2.gz SICPCAJWWQXYKI-ZETCQYMHSA-N 0 0 198.222 0.777 20 30 ACEDRN C=CCCON1C(=O)N[C@@H](CC)C1=O 806673458 582941485 /nfs/dbraw/zinc/94/14/85/582941485.db2.gz INJXOHDRKDXJJL-ZETCQYMHSA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](O)[C@@H](C)C1 806314130 582941493 /nfs/dbraw/zinc/94/14/93/582941493.db2.gz NBPNFGMTORBVSW-DTWKUNHWSA-N 0 0 196.250 0.032 20 30 ACEDRN O=C(Cc1n[nH]c2ccccc12)NO 806397472 582941496 /nfs/dbraw/zinc/94/14/96/582941496.db2.gz UFXWISPGODXDQY-UHFFFAOYSA-N 0 0 191.190 0.611 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](O)[C@@H](C)C1 806314131 582941504 /nfs/dbraw/zinc/94/15/04/582941504.db2.gz NBPNFGMTORBVSW-IUCAKERBSA-N 0 0 196.250 0.032 20 30 ACEDRN O=C(NO)c1ccc2oc(=O)[nH]c2c1 806397106 582941533 /nfs/dbraw/zinc/94/15/33/582941533.db2.gz MMQVJOXJRMPTBW-UHFFFAOYSA-N 0 0 194.146 0.652 20 30 ACEDRN C#CCNC(=O)N1CC(O)(C(C)C)C1 806314167 582941564 /nfs/dbraw/zinc/94/15/64/582941564.db2.gz OIDKEIAIWLACCX-UHFFFAOYSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@H](C)N(C)CN1CC[C@@H](C)C1=O 840058337 582941566 /nfs/dbraw/zinc/94/15/66/582941566.db2.gz PBYQVZSTCHNXKJ-ZJUUUORDSA-N 0 0 194.278 0.766 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](O)[C@H](C)C1 806314132 582941572 /nfs/dbraw/zinc/94/15/72/582941572.db2.gz NBPNFGMTORBVSW-RKDXNWHRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)NCC1=CCCOC1 806313806 582941575 /nfs/dbraw/zinc/94/15/75/582941575.db2.gz DGMFBPGGSIFFBW-UHFFFAOYSA-N 0 0 194.234 0.266 20 30 ACEDRN O=C(Cc1ccc2c[nH]nc2c1)NO 806397605 582941582 /nfs/dbraw/zinc/94/15/82/582941582.db2.gz WSLMTDIJNINLET-UHFFFAOYSA-N 0 0 191.190 0.611 20 30 ACEDRN C=CCCON1C(=O)[C@@H](C)N(C)C1=O 806672914 582941586 /nfs/dbraw/zinc/94/15/86/582941586.db2.gz SICPCAJWWQXYKI-SSDOTTSWSA-N 0 0 198.222 0.777 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)N[C@@H](C)CO 806352187 582941597 /nfs/dbraw/zinc/94/15/97/582941597.db2.gz XYNLHPCLPCRQOQ-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1ccncn1 806438501 582941615 /nfs/dbraw/zinc/94/16/15/582941615.db2.gz GTXLMYRDWJUFRA-SSDOTTSWSA-N 0 0 190.206 0.620 20 30 ACEDRN C#CCCNC(=O)CCc1ncc[nH]1 806855234 582941654 /nfs/dbraw/zinc/94/16/54/582941654.db2.gz DJHPBIQXZUQZOL-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1ccnn1C 806409536 582941669 /nfs/dbraw/zinc/94/16/69/582941669.db2.gz BBJJEMVQIZAIFJ-SSDOTTSWSA-N 0 0 192.222 0.563 20 30 ACEDRN C#Cc1cncc(C(=O)N2CCC2)c1 806345325 582941671 /nfs/dbraw/zinc/94/16/71/582941671.db2.gz ZRNMHEUXGBJYIG-UHFFFAOYSA-N 0 0 186.214 0.909 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cncn1C 807273873 582946431 /nfs/dbraw/zinc/94/64/31/582946431.db2.gz CJEFWHZAJZSEMI-QMMMGPOBSA-N 0 0 191.234 0.101 20 30 ACEDRN C#Cc1cncc(C(=O)N[C@H](C)C#C)c1 807274499 582946548 /nfs/dbraw/zinc/94/65/48/582946548.db2.gz SNJWEIOFNKNZRZ-SECBINFHSA-N 0 0 198.225 0.814 20 30 ACEDRN C#C[C@H](C)NC(=O)C1CC(OCC)C1 807274073 582946679 /nfs/dbraw/zinc/94/66/79/582946679.db2.gz HPESVSSKPTVEGU-IDKOKCKLSA-N 0 0 195.262 0.939 20 30 ACEDRN C#Cc1cncc(C(=O)N[C@@H](C)C#C)c1 807274500 582946711 /nfs/dbraw/zinc/94/67/11/582946711.db2.gz SNJWEIOFNKNZRZ-VIFPVBQESA-N 0 0 198.225 0.814 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cncn1C 807273872 582946849 /nfs/dbraw/zinc/94/68/49/582946849.db2.gz CJEFWHZAJZSEMI-MRVPVSSYSA-N 0 0 191.234 0.101 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCc1ncc[nH]1 807274620 582947015 /nfs/dbraw/zinc/94/70/15/582947015.db2.gz XBPYEEQCWQLKJB-MRVPVSSYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1CC(OCC)C1 807274074 582947099 /nfs/dbraw/zinc/94/70/99/582947099.db2.gz HPESVSSKPTVEGU-XNWIYYODSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)CCc1ncc[nH]1 807274621 582947184 /nfs/dbraw/zinc/94/71/84/582947184.db2.gz XBPYEEQCWQLKJB-QMMMGPOBSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CCN(C)C(=O)CCc1ncc[nH]1 807377368 582950593 /nfs/dbraw/zinc/95/05/93/582950593.db2.gz BVTUZCUYMHUYGA-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#CCN(C)C(=O)c1cncc(C#C)c1 807378165 582950724 /nfs/dbraw/zinc/95/07/24/582950724.db2.gz VHTNWFUFGSMGLF-UHFFFAOYSA-N 0 0 198.225 0.768 20 30 ACEDRN COCC(N=Nc1nc[nH]n1)C(C)C 807999069 582957286 /nfs/dbraw/zinc/95/72/86/582957286.db2.gz XKDRNMJTJALGDU-UHFFFAOYSA-N 0 0 197.242 0.875 20 30 ACEDRN C(=NNc1ccncc1)c1cnccn1 807981799 582956165 /nfs/dbraw/zinc/95/61/65/582956165.db2.gz SIVGWBKKAOWOFU-UHFFFAOYSA-N 0 0 199.217 0.740 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1cnccn1 807978435 582956203 /nfs/dbraw/zinc/95/62/03/582956203.db2.gz RWMQTFWFVJXPSC-QMMMGPOBSA-N 0 0 189.222 0.560 20 30 ACEDRN O=C1CCCN1N=Cc1cnccn1 807980561 582956233 /nfs/dbraw/zinc/95/62/33/582956233.db2.gz VGLYBQRGZOBXMJ-UHFFFAOYSA-N 0 0 190.206 0.433 20 30 ACEDRN CON(C)C(=O)c1cnccc1C#N 807590585 582956243 /nfs/dbraw/zinc/95/62/43/582956243.db2.gz SHOWYVQNFMOJFI-UHFFFAOYSA-N 0 0 191.190 0.587 20 30 ACEDRN C=CCOC(=O)Cn1ccccc1=O 807575828 582956248 /nfs/dbraw/zinc/95/62/48/582956248.db2.gz KTCNLCIHMQGIRO-UHFFFAOYSA-N 0 0 193.202 0.578 20 30 ACEDRN C#CCn1ccnc1C=NNC1CC1 807982845 582956270 /nfs/dbraw/zinc/95/62/70/582956270.db2.gz PUWJTRPBLWTNKI-UHFFFAOYSA-N 0 0 188.234 0.602 20 30 ACEDRN C[C@H](C#N)CNN=Cc1cnccn1 807978434 582956292 /nfs/dbraw/zinc/95/62/92/582956292.db2.gz RWMQTFWFVJXPSC-MRVPVSSYSA-N 0 0 189.222 0.560 20 30 ACEDRN O=C1CNC(=O)N1N=CCCC1CC1 807979040 582956315 /nfs/dbraw/zinc/95/63/15/582956315.db2.gz BDRUEBUIEOEOQP-UHFFFAOYSA-N 0 0 195.222 0.714 20 30 ACEDRN C=CCOC(=O)CNC(=O)C(C)(C)C 807581444 582956376 /nfs/dbraw/zinc/95/63/76/582956376.db2.gz ZCUJQLYJVDAITB-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCOC(=O)C1=NN(C)C(=O)CC1 807629667 582956479 /nfs/dbraw/zinc/95/64/79/582956479.db2.gz OSZMJENPAXZPQE-UHFFFAOYSA-N 0 0 196.206 0.324 20 30 ACEDRN C(=NN1CCOCC1)c1cnccn1 807945003 582956511 /nfs/dbraw/zinc/95/65/11/582956511.db2.gz ZBAZWZNUICRVNW-UHFFFAOYSA-N 0 0 192.222 0.143 20 30 ACEDRN COC[C@H](C)NN=Cc1cnccn1 807980278 582956571 /nfs/dbraw/zinc/95/65/71/582956571.db2.gz NLSLBVMDEXQBHL-QMMMGPOBSA-N 0 0 194.238 0.435 20 30 ACEDRN C=CCCC(=O)NCc1cnnn1C 807893853 582956639 /nfs/dbraw/zinc/95/66/39/582956639.db2.gz PUECVUBSWLYUDI-UHFFFAOYSA-N 0 0 194.238 0.398 20 30 ACEDRN CC(C)n1cc(C=NNC2CC2)nn1 807982616 582956693 /nfs/dbraw/zinc/95/66/93/582956693.db2.gz HQMVHEISVDIVLX-UHFFFAOYSA-N 0 0 193.254 0.945 20 30 ACEDRN COC[C@@H](C)NN=Cc1cnccn1 807980277 582956695 /nfs/dbraw/zinc/95/66/95/582956695.db2.gz NLSLBVMDEXQBHL-MRVPVSSYSA-N 0 0 194.238 0.435 20 30 ACEDRN C#CCn1ccnc1C=NNCCC 807963236 582956706 /nfs/dbraw/zinc/95/67/06/582956706.db2.gz OTOIRFAKBPVUFD-UHFFFAOYSA-N 0 0 190.250 0.850 20 30 ACEDRN O=C1CN(N=CCCC2CC2)C(=O)N1 807960181 582956751 /nfs/dbraw/zinc/95/67/51/582956751.db2.gz OCEQNRWRUFMXJZ-UHFFFAOYSA-N 0 0 195.222 0.714 20 30 ACEDRN COCCCNN=Cc1cnccn1 807986309 582957048 /nfs/dbraw/zinc/95/70/48/582957048.db2.gz HUHZLARUNXLJSY-UHFFFAOYSA-N 0 0 194.238 0.437 20 30 ACEDRN C=CCNN=Cc1cn(C(C)C)nn1 807987399 582957085 /nfs/dbraw/zinc/95/70/85/582957085.db2.gz KKYIKNCRLHYXJZ-UHFFFAOYSA-N 0 0 193.254 0.969 20 30 ACEDRN COCCCON=Cc1cnccn1 807988470 582957102 /nfs/dbraw/zinc/95/71/02/582957102.db2.gz MXIMHVSZFRSWES-UHFFFAOYSA-N 0 0 195.222 0.864 20 30 ACEDRN CC(N=Nc1nc[nH]n1)c1ncc[nH]1 807997975 582957117 /nfs/dbraw/zinc/95/71/17/582957117.db2.gz KNQQXSLYGRDHHM-UHFFFAOYSA-N 0 0 191.198 0.364 20 30 ACEDRN c1nc(N=NCC2CCOCC2)n[nH]1 807997357 582957169 /nfs/dbraw/zinc/95/71/69/582957169.db2.gz KHODELPBDZQOBF-UHFFFAOYSA-N 0 0 195.226 0.629 20 30 ACEDRN c1cncc(CN=Nc2nc[nH]n2)c1 807998518 582957249 /nfs/dbraw/zinc/95/72/49/582957249.db2.gz IPZUBVQHHBUVJX-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN c1nc(N=NC2CCCOCC2)n[nH]1 807998037 582957282 /nfs/dbraw/zinc/95/72/82/582957282.db2.gz MYSFZVSPKFVLGQ-UHFFFAOYSA-N 0 0 195.226 0.773 20 30 ACEDRN OC1CCC(N=Nc2nc[nH]n2)CC1 807996041 582957320 /nfs/dbraw/zinc/95/73/20/582957320.db2.gz TWASTVWNCCILBT-UHFFFAOYSA-N 0 0 195.226 0.508 20 30 ACEDRN C[C@H]1COCCC1N=Nc1nc[nH]n1 807995557 582957357 /nfs/dbraw/zinc/95/73/57/582957357.db2.gz HIDVXQFDAOIPQB-LURJTMIESA-N 0 0 195.226 0.629 20 30 ACEDRN c1cnc(CN=Nc2nc[nH]n2)cn1 807996441 582957362 /nfs/dbraw/zinc/95/73/62/582957362.db2.gz SKSYCGUACFTXPW-UHFFFAOYSA-N 0 0 189.182 0.041 20 30 ACEDRN c1cc(CN=Nc2nc[nH]n2)ccn1 807997104 582957368 /nfs/dbraw/zinc/95/73/68/582957368.db2.gz QOEQOIBKWYVKCI-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C#CCn1ccnc1C=NNCC=C 807986954 582957422 /nfs/dbraw/zinc/95/74/22/582957422.db2.gz AWRARFKKNPIPDS-UHFFFAOYSA-N 0 0 188.234 0.626 20 30 ACEDRN CC(N=Nc1nc[nH]n1)[C@H]1CCOC1 807997724 582957428 /nfs/dbraw/zinc/95/74/28/582957428.db2.gz YNZMMTQXTCRYLA-ZETCQYMHSA-N 0 0 195.226 0.629 20 30 ACEDRN Cn1cccc1CN=Nc1nc[nH]n1 807998886 582957440 /nfs/dbraw/zinc/95/74/40/582957440.db2.gz UIXLWUROKHCQLA-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN CC(N=Nc1nc[nH]n1)[C@@H]1CCOC1 807997723 582957446 /nfs/dbraw/zinc/95/74/46/582957446.db2.gz YNZMMTQXTCRYLA-SSDOTTSWSA-N 0 0 195.226 0.629 20 30 ACEDRN c1ccc(CN=Nc2nc[nH]n2)nc1 807995933 582957464 /nfs/dbraw/zinc/95/74/64/582957464.db2.gz GWHQMZCDHNPPQF-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN Cc1[nH]cnc1C=NNc1nnc[nH]1 807998298 582957471 /nfs/dbraw/zinc/95/74/71/582957471.db2.gz YXIBDGFUKKQSCV-UHFFFAOYSA-N 0 0 191.198 0.282 20 30 ACEDRN CC(N=Nc1nc[nH]n1)c1ccc[nH]1 807996751 582957479 /nfs/dbraw/zinc/95/74/79/582957479.db2.gz HBJXNFUFUOCRIC-UHFFFAOYSA-N 0 0 190.210 0.969 20 30 ACEDRN Cn1ccc(CN=Nc2nc[nH]n2)c1 807996854 582957514 /nfs/dbraw/zinc/95/75/14/582957514.db2.gz LFVAJTNMVYHQRJ-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN CCOCCON=Cc1cnccn1 807985480 582957522 /nfs/dbraw/zinc/95/75/22/582957522.db2.gz IQZXBUIFCCVDGG-UHFFFAOYSA-N 0 0 195.222 0.864 20 30 ACEDRN COCC(N=Nc1nc[nH]n1)C1CC1 807997821 582957538 /nfs/dbraw/zinc/95/75/38/582957538.db2.gz CWMKMVQMPJJLII-UHFFFAOYSA-N 0 0 195.226 0.629 20 30 ACEDRN C[C@@H]1COCCC1N=Nc1nc[nH]n1 807995558 582957572 /nfs/dbraw/zinc/95/75/72/582957572.db2.gz HIDVXQFDAOIPQB-ZCFIWIBFSA-N 0 0 195.226 0.629 20 30 ACEDRN C#CCNC(=O)N[C@H](C#C)C(C)(C)C 808181357 582957785 /nfs/dbraw/zinc/95/77/85/582957785.db2.gz FUDOUECVWXWUHR-SECBINFHSA-N 0 0 192.262 0.967 20 30 ACEDRN C#CCNC(=O)N[C@@H](C#C)C(C)(C)C 808181358 582957865 /nfs/dbraw/zinc/95/78/65/582957865.db2.gz FUDOUECVWXWUHR-VIFPVBQESA-N 0 0 192.262 0.967 20 30 ACEDRN CN(CC#N)CN1C(=O)CCC1(C)C 808150013 582957933 /nfs/dbraw/zinc/95/79/33/582957933.db2.gz WRNJPLMVVGCZRW-UHFFFAOYSA-N 0 0 195.266 0.800 20 30 ACEDRN C=CCCC(=O)N[C@@H]1C[C@@H](C)OC1=O 808205823 582957935 /nfs/dbraw/zinc/95/79/35/582957935.db2.gz HNHPNLNTIRQDHG-HTQZYQBOSA-N 0 0 197.234 0.773 20 30 ACEDRN CN(CC#N)CN1CC(C)(C)CC1=O 808149610 582957945 /nfs/dbraw/zinc/95/79/45/582957945.db2.gz PVVKRQWZDQCPGJ-UHFFFAOYSA-N 0 0 195.266 0.658 20 30 ACEDRN C#CCCCCC(=O)O[C@H]1CNOC1 808092107 582958032 /nfs/dbraw/zinc/95/80/32/582958032.db2.gz OSWHQOFXMYWRJZ-VIFPVBQESA-N 0 0 197.234 0.627 20 30 ACEDRN C=CCCC(=O)N[C@@H]1C[C@H](C)OC1=O 808205824 582958258 /nfs/dbraw/zinc/95/82/58/582958258.db2.gz HNHPNLNTIRQDHG-JGVFFNPUSA-N 0 0 197.234 0.773 20 30 ACEDRN C=CCCC(=O)N[C@H]1C[C@H](C)OC1=O 808205830 582958280 /nfs/dbraw/zinc/95/82/80/582958280.db2.gz HNHPNLNTIRQDHG-YUMQZZPRSA-N 0 0 197.234 0.773 20 30 ACEDRN C#CC[C@@H]1NC(=O)N(CCC=C)C1=O 810002457 582964669 /nfs/dbraw/zinc/96/46/69/582964669.db2.gz XWBFLQWAEXRZKK-QMMMGPOBSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCNC(=O)c1ocnc1C1CC1 809547072 582960995 /nfs/dbraw/zinc/96/09/95/582960995.db2.gz HSVCFJFVZUFKER-UHFFFAOYSA-N 0 0 190.202 0.915 20 30 ACEDRN C=CCCC(=O)N[C@H]1C[C@@H](C)OC1=O 808205826 582958584 /nfs/dbraw/zinc/95/85/84/582958584.db2.gz HNHPNLNTIRQDHG-SFYZADRCSA-N 0 0 197.234 0.773 20 30 ACEDRN N#CCOC(=O)C[C@H]1CCCC(=O)N1 808685171 582958799 /nfs/dbraw/zinc/95/87/99/582958799.db2.gz BVDSVCRSTZGPDR-SSDOTTSWSA-N 0 0 196.206 0.112 20 30 ACEDRN Cn1cc(C(=O)OCCCC#N)nn1 808659582 582958927 /nfs/dbraw/zinc/95/89/27/582958927.db2.gz QSOJRNAZOFNNJD-UHFFFAOYSA-N 0 0 194.194 0.276 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cn(C)nn1 808662901 582959036 /nfs/dbraw/zinc/95/90/36/582959036.db2.gz QQZIUHHNQZFWIN-LURJTMIESA-N 0 0 194.194 0.274 20 30 ACEDRN C#CCCCOC(=O)c1cn(C)nn1 808661459 582959115 /nfs/dbraw/zinc/95/91/15/582959115.db2.gz ZGUQFLJMYMCFHE-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C=CCOC(=O)C[C@@H]1CCCC(=O)N1 808685996 582959191 /nfs/dbraw/zinc/95/91/91/582959191.db2.gz URMJWWWAPHENHJ-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#CCOC(=O)C[C@@H]1CCCC(=O)N1 808690387 582959224 /nfs/dbraw/zinc/95/92/24/582959224.db2.gz LJJSSDVDWUNABL-QMMMGPOBSA-N 0 0 195.218 0.222 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cn(C)nn1 808662902 582959253 /nfs/dbraw/zinc/95/92/53/582959253.db2.gz QQZIUHHNQZFWIN-ZCFIWIBFSA-N 0 0 194.194 0.274 20 30 ACEDRN C=CCCCOC(=O)c1cn(C)nn1 808660526 582959254 /nfs/dbraw/zinc/95/92/54/582959254.db2.gz OXVFHBUJUPMPJC-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN COC(=O)C[C@@H](C)CC(=O)OCC#N 808653183 582959261 /nfs/dbraw/zinc/95/92/61/582959261.db2.gz VNAQIUVEFRCPOT-SSDOTTSWSA-N 0 0 199.206 0.642 20 30 ACEDRN C#CCOC(=O)C[C@H]1CCCC(=O)N1 808690385 582959265 /nfs/dbraw/zinc/95/92/65/582959265.db2.gz LJJSSDVDWUNABL-MRVPVSSYSA-N 0 0 195.218 0.222 20 30 ACEDRN CC(=NN1CCC1)c1ccnn1C 872398000 583368515 /nfs/dbraw/zinc/36/85/15/583368515.db2.gz ZNUKGQCKLFFHGX-UHFFFAOYSA-N 0 0 178.239 0.850 20 30 ACEDRN C[C@H]1OCCC1=NN1CCC1 872397484 583368517 /nfs/dbraw/zinc/36/85/17/583368517.db2.gz RWJUJGYMORVVIZ-SSDOTTSWSA-N 0 0 154.213 0.857 20 30 ACEDRN CCn1ccnc1C=NN1CCC1 872397416 583368521 /nfs/dbraw/zinc/36/85/21/583368521.db2.gz QGAWWXKBSTZPIT-UHFFFAOYSA-N 0 0 178.239 0.943 20 30 ACEDRN CC(=NN1CCC1)c1cnccn1 872397464 583368525 /nfs/dbraw/zinc/36/85/25/583368525.db2.gz YYRIMVTWXFCZLJ-UHFFFAOYSA-N 0 0 176.223 0.906 20 30 ACEDRN C=CCOC(=O)C[C@H]1CCCC(=O)N1 808685995 582959343 /nfs/dbraw/zinc/95/93/43/582959343.db2.gz URMJWWWAPHENHJ-MRVPVSSYSA-N 0 0 197.234 0.774 20 30 ACEDRN N#CCOC(=O)c1cnn(CCF)c1 808571736 582959356 /nfs/dbraw/zinc/95/93/56/582959356.db2.gz PBMYKHFVNFHNKG-UHFFFAOYSA-N 0 0 197.169 0.533 20 30 ACEDRN C=C(C)CCOC(=O)c1cn(C)nn1 808660176 582959408 /nfs/dbraw/zinc/95/94/08/582959408.db2.gz JYOSPHJTOPTFSM-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN COC(=O)C[C@H](C)CC(=O)OCC#N 808653184 582959414 /nfs/dbraw/zinc/95/94/14/582959414.db2.gz VNAQIUVEFRCPOT-ZETCQYMHSA-N 0 0 199.206 0.642 20 30 ACEDRN N#CCOC(=O)C[C@@H]1CCCC(=O)N1 808685172 582959448 /nfs/dbraw/zinc/95/94/48/582959448.db2.gz BVDSVCRSTZGPDR-ZETCQYMHSA-N 0 0 196.206 0.112 20 30 ACEDRN C=C(CC)COC(=O)c1cn(C)nn1 808663236 582959468 /nfs/dbraw/zinc/95/94/68/582959468.db2.gz WDELRXVDLNOKIV-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C#CCN(CC#N)C[C@H](O)C(C)(C)C 808756645 582959742 /nfs/dbraw/zinc/95/97/42/582959742.db2.gz RCISICXCEBZEQO-JTQLQIEISA-N 0 0 194.278 0.852 20 30 ACEDRN C[C@H]1CC(=NN2CCC2)CO1 872398323 583368556 /nfs/dbraw/zinc/36/85/56/583368556.db2.gz OFCONCXKSOTFLY-ZETCQYMHSA-N 0 0 154.213 0.857 20 30 ACEDRN CCCON=Cc1cnnn1C 842557753 582960188 /nfs/dbraw/zinc/96/01/88/582960188.db2.gz RTEIGXYBMKAZIZ-UHFFFAOYSA-N 0 0 168.200 0.576 20 30 ACEDRN CCn1ncnc1C=NN1CCC1 872398029 583368579 /nfs/dbraw/zinc/36/85/79/583368579.db2.gz ATQHEKSSFMMSFS-UHFFFAOYSA-N 0 0 179.227 0.338 20 30 ACEDRN C#CCN(CC#N)C[C@@H](O)C(C)(C)C 808756646 582960363 /nfs/dbraw/zinc/96/03/63/582960363.db2.gz RCISICXCEBZEQO-SNVBAGLBSA-N 0 0 194.278 0.852 20 30 ACEDRN C=CCOC(=O)[C@H](O)c1cnn(C)c1 809557030 582960663 /nfs/dbraw/zinc/96/06/63/582960663.db2.gz WALHNBILNGLYLQ-MRVPVSSYSA-N 0 0 196.206 0.183 20 30 ACEDRN CC1(C)CN(C[C@H](O)CC#N)CCO1 809570298 582960796 /nfs/dbraw/zinc/96/07/96/582960796.db2.gz MANRDPGGXXTKKF-SECBINFHSA-N 0 0 198.266 0.372 20 30 ACEDRN C#CCNC(=O)C[C@H](C)CC(=O)OC 809547092 582960820 /nfs/dbraw/zinc/96/08/20/582960820.db2.gz ICCFPKXYZCCDHJ-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN CC[C@@H]1CN(C[C@H](O)CC#N)CCO1 809572457 582960822 /nfs/dbraw/zinc/96/08/22/582960822.db2.gz NNOHWQPEVFCPIO-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN C#CCN(CC)Cc1cnns1 809576563 582960835 /nfs/dbraw/zinc/96/08/35/582960835.db2.gz DGNZKGJQAAXGQE-UHFFFAOYSA-N 0 0 181.264 0.993 20 30 ACEDRN C#CCCc1noc(CC(C)(C)O)n1 809398079 582960943 /nfs/dbraw/zinc/96/09/43/582960943.db2.gz PCPIVGZOTGRSFK-UHFFFAOYSA-N 0 0 194.234 0.949 20 30 ACEDRN CON=CC(=O)N(C)Cc1ccoc1 809620465 582961077 /nfs/dbraw/zinc/96/10/77/582961077.db2.gz JDCZMUZDFLQWAE-UHFFFAOYSA-N 0 0 196.206 0.870 20 30 ACEDRN CC(=O)N[C@@H](C)C(=O)OCCCC#N 809490583 582961098 /nfs/dbraw/zinc/96/10/98/582961098.db2.gz LSTNUWMPVDYLFZ-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CON=CC(=O)NCc1ccoc1C 809621680 582961132 /nfs/dbraw/zinc/96/11/32/582961132.db2.gz NIDYXAOYPFVNQC-UHFFFAOYSA-N 0 0 196.206 0.836 20 30 ACEDRN CC[C@H]1CN(C[C@H](O)CC#N)CCO1 809572458 582961202 /nfs/dbraw/zinc/96/12/02/582961202.db2.gz NNOHWQPEVFCPIO-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN CON=CC(=O)NCCc1ccco1 809537738 582961209 /nfs/dbraw/zinc/96/12/09/582961209.db2.gz DDMZGUPBKZRYLZ-UHFFFAOYSA-N 0 0 196.206 0.571 20 30 ACEDRN CON=CC(=O)Nc1ccnc(C)c1 809559874 582961216 /nfs/dbraw/zinc/96/12/16/582961216.db2.gz CILQSPXOEURQGM-UHFFFAOYSA-N 0 0 193.206 0.383 20 30 ACEDRN C#CCNC(=O)C[C@@H](C)CC(=O)OC 809547089 582961240 /nfs/dbraw/zinc/96/12/40/582961240.db2.gz ICCFPKXYZCCDHJ-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN C=CCOC(=O)[C@@H](O)c1cnn(C)c1 809557031 582961249 /nfs/dbraw/zinc/96/12/49/582961249.db2.gz WALHNBILNGLYLQ-QMMMGPOBSA-N 0 0 196.206 0.183 20 30 ACEDRN CN(Cc1ccco1)C[C@H](O)CC#N 809570177 582961390 /nfs/dbraw/zinc/96/13/90/582961390.db2.gz KMBASVIZNJOMKZ-SECBINFHSA-N 0 0 194.234 0.986 20 30 ACEDRN C[C@H]1CN(C[C@H](O)CC#N)C[C@@H](C)O1 809570203 582961532 /nfs/dbraw/zinc/96/15/32/582961532.db2.gz KWDXBYDBKRPTNR-KXUCPTDWSA-N 0 0 198.266 0.370 20 30 ACEDRN CCn1nccc1NC(=O)C=NOC 809580090 582961546 /nfs/dbraw/zinc/96/15/46/582961546.db2.gz KDWSIXULOAOLGZ-UHFFFAOYSA-N 0 0 196.210 0.474 20 30 ACEDRN Cc1nn(C)c(C)c1C(=O)OCC#N 809297113 582961557 /nfs/dbraw/zinc/96/15/57/582961557.db2.gz ORXBAVBJEPEZKV-UHFFFAOYSA-N 0 0 193.206 0.717 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)C=NOC 809624909 582961933 /nfs/dbraw/zinc/96/19/33/582961933.db2.gz TXDUGODENUXMEL-QMMMGPOBSA-N 0 0 197.238 0.627 20 30 ACEDRN CON=CC(=O)N[C@H](C)c1ccc[nH]1 809739181 582961951 /nfs/dbraw/zinc/96/19/51/582961951.db2.gz AETVZSDWQJEQML-SSDOTTSWSA-N 0 0 195.222 0.824 20 30 ACEDRN CON=CC(=O)NCc1cc(C)on1 809625307 582961976 /nfs/dbraw/zinc/96/19/76/582961976.db2.gz BDEOYFDPLZLJQW-UHFFFAOYSA-N 0 0 197.194 0.231 20 30 ACEDRN CON=CC(=O)Nc1ccc[nH]c1=O 809644806 582961977 /nfs/dbraw/zinc/96/19/77/582961977.db2.gz XCSASTMLLJQZKL-UHFFFAOYSA-N 0 0 195.178 0.358 20 30 ACEDRN CON=CC(=O)NCc1cccn1C 809703705 582961979 /nfs/dbraw/zinc/96/19/79/582961979.db2.gz OOGHCVIFBTWKBX-UHFFFAOYSA-N 0 0 195.222 0.274 20 30 ACEDRN CON=CC(=O)Nc1c(C)noc1C 809650262 582962100 /nfs/dbraw/zinc/96/21/00/582962100.db2.gz SJJXBSJJUPEVGX-UHFFFAOYSA-N 0 0 197.194 0.862 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)C=NOC 809624908 582962104 /nfs/dbraw/zinc/96/21/04/582962104.db2.gz TXDUGODENUXMEL-MRVPVSSYSA-N 0 0 197.238 0.627 20 30 ACEDRN CON=CC(=O)NCc1ncoc1C 809739186 582962180 /nfs/dbraw/zinc/96/21/80/582962180.db2.gz AKEFYRIDRAQONN-UHFFFAOYSA-N 0 0 197.194 0.231 20 30 ACEDRN CON=CC(=O)N1CC[C@@H](C2CC2)C1 809741568 582962523 /nfs/dbraw/zinc/96/25/23/582962523.db2.gz YZDNGWFSIUEUFF-SECBINFHSA-N 0 0 196.250 0.877 20 30 ACEDRN CON=CC(=O)NC[C@@H]1CCC=CO1 809792164 582962573 /nfs/dbraw/zinc/96/25/73/582962573.db2.gz KSZCLBIJMUBBFH-QMMMGPOBSA-N 0 0 198.222 0.428 20 30 ACEDRN CON=CC(=O)NCc1ccn(C)c1 809707343 582962574 /nfs/dbraw/zinc/96/25/74/582962574.db2.gz VOEAFMJGJBJRIB-UHFFFAOYSA-N 0 0 195.222 0.274 20 30 ACEDRN CON=CC(=O)N[C@@H](C)c1ccc[nH]1 809739182 582962579 /nfs/dbraw/zinc/96/25/79/582962579.db2.gz AETVZSDWQJEQML-ZETCQYMHSA-N 0 0 195.222 0.824 20 30 ACEDRN CON=CC(=O)Nc1cnc(C)nc1 809665207 582962592 /nfs/dbraw/zinc/96/25/92/582962592.db2.gz VAFIUOJMCZLYJW-UHFFFAOYSA-N 0 0 194.194 0.356 20 30 ACEDRN CON=CC(=O)Nc1cnn(C)c1C 809716911 582962595 /nfs/dbraw/zinc/96/25/95/582962595.db2.gz VIQRGRZMJYBPNC-UHFFFAOYSA-N 0 0 196.210 0.299 20 30 ACEDRN CON=CC(=O)N1CC[C@H](C2CC2)C1 809741570 582962596 /nfs/dbraw/zinc/96/25/96/582962596.db2.gz YZDNGWFSIUEUFF-VIFPVBQESA-N 0 0 196.250 0.877 20 30 ACEDRN CON=CC(=O)Nc1ccncc1C 809670607 582962599 /nfs/dbraw/zinc/96/25/99/582962599.db2.gz OAVHVRLLHBGSAS-UHFFFAOYSA-N 0 0 193.206 0.383 20 30 ACEDRN CON=CC(=O)NCc1cc(C)no1 809626038 582962620 /nfs/dbraw/zinc/96/26/20/582962620.db2.gz ANEZZZSHETVFKV-UHFFFAOYSA-N 0 0 197.194 0.231 20 30 ACEDRN CON=CC(=O)N(C)Cc1ncc[nH]1 809672719 582962629 /nfs/dbraw/zinc/96/26/29/582962629.db2.gz XCVBXPZYXBFIFI-UHFFFAOYSA-N 0 0 196.210 0.000 20 30 ACEDRN CON=CC(=O)N(C)Cc1ccon1 809688891 582962671 /nfs/dbraw/zinc/96/26/71/582962671.db2.gz QTIBXRVRQSHFHV-UHFFFAOYSA-N 0 0 197.194 0.265 20 30 ACEDRN CON=CC(=O)NC[C@H]1CCC=CO1 809792163 582962697 /nfs/dbraw/zinc/96/26/97/582962697.db2.gz KSZCLBIJMUBBFH-MRVPVSSYSA-N 0 0 198.222 0.428 20 30 ACEDRN C#CCCCn1cncc(C#N)c1=O 809970370 582962919 /nfs/dbraw/zinc/96/29/19/582962919.db2.gz WRILSOPPNZVHTM-UHFFFAOYSA-N 0 0 187.202 0.528 20 30 ACEDRN C#C[C@H](C)N(C)c1nnc(CC)n1C 809807464 582962945 /nfs/dbraw/zinc/96/29/45/582962945.db2.gz OTIOQZISEWUJSK-QMMMGPOBSA-N 0 0 192.266 0.835 20 30 ACEDRN C=C(C)CNC(=O)Nc1cnnn1C 809905865 582962985 /nfs/dbraw/zinc/96/29/85/582962985.db2.gz IRVFRMUWDHXHGO-UHFFFAOYSA-N 0 0 195.226 0.513 20 30 ACEDRN C#CCNC(=O)c1ccn(C)c1CC 809963127 582963026 /nfs/dbraw/zinc/96/30/26/582963026.db2.gz QEBXEMKGTCIPIQ-UHFFFAOYSA-N 0 0 190.246 0.951 20 30 ACEDRN C=C[C@H](C)NC(=O)Nc1cnnn1C 809900264 582963063 /nfs/dbraw/zinc/96/30/63/582963063.db2.gz AGULUDHZRFJLNX-LURJTMIESA-N 0 0 195.226 0.511 20 30 ACEDRN CON=CC(=O)NCC1(CC#N)CC1 809802502 582963205 /nfs/dbraw/zinc/96/32/05/582963205.db2.gz ZPJYSVVPAGIVDH-UHFFFAOYSA-N 0 0 195.222 0.429 20 30 ACEDRN C#CCNC(=O)Cc1ccccc1C#C 809963130 582963324 /nfs/dbraw/zinc/96/33/24/582963324.db2.gz QHEPFPIGGOQHJG-UHFFFAOYSA-N 0 0 197.237 0.960 20 30 ACEDRN C=C[C@@H](C)NC(=O)Nc1cnnn1C 809900268 582963328 /nfs/dbraw/zinc/96/33/28/582963328.db2.gz AGULUDHZRFJLNX-ZCFIWIBFSA-N 0 0 195.226 0.511 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cncn1C 809799810 582963363 /nfs/dbraw/zinc/96/33/63/582963363.db2.gz WLJWQDUKTXVCRW-QMMMGPOBSA-N 0 0 191.234 0.514 20 30 ACEDRN C=CCN(CC=C)Cc1cnn(C)n1 809936145 582963458 /nfs/dbraw/zinc/96/34/58/582963458.db2.gz XKFJWIJRRNYPEK-UHFFFAOYSA-N 0 0 192.266 0.989 20 30 ACEDRN C#CCNC(=O)c1cccc(C#N)n1 809962421 582963495 /nfs/dbraw/zinc/96/34/95/582963495.db2.gz FBZHTAMJRVPMOT-UHFFFAOYSA-N 0 0 185.186 0.316 20 30 ACEDRN C#C[C@@H](C)N(C)c1nnc(CC)n1C 809807461 582963505 /nfs/dbraw/zinc/96/35/05/582963505.db2.gz OTIOQZISEWUJSK-MRVPVSSYSA-N 0 0 192.266 0.835 20 30 ACEDRN C#CCN(CC)Cc1cnn(C)n1 809951789 582963518 /nfs/dbraw/zinc/96/35/18/582963518.db2.gz IOFWNKGCWJFHRF-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cncn1C 809799809 582963811 /nfs/dbraw/zinc/96/38/11/582963811.db2.gz WLJWQDUKTXVCRW-MRVPVSSYSA-N 0 0 191.234 0.514 20 30 ACEDRN C=CCN(Cc1cnn(C)n1)C1CC1 809970443 582963898 /nfs/dbraw/zinc/96/38/98/582963898.db2.gz ZAHWDCIIDOJXPN-UHFFFAOYSA-N 0 0 192.266 0.966 20 30 ACEDRN C#CCN(C)C(=O)OC1CCOCC1 810072377 582964062 /nfs/dbraw/zinc/96/40/62/582964062.db2.gz IVFQLZWQQQGLSE-UHFFFAOYSA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCCNC(=O)C[C@@](C)(O)C=C 810449396 582964107 /nfs/dbraw/zinc/96/41/07/582964107.db2.gz OGFIPIRYAJPLJJ-NSHDSACASA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCCCOC(=O)c1ncn(C)n1 810541616 582964174 /nfs/dbraw/zinc/96/41/74/582964174.db2.gz JRITXMIZZQCUQN-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C#C[C@@H](C)NC(=O)OC1CCOCC1 810075315 582964257 /nfs/dbraw/zinc/96/42/57/582964257.db2.gz KAUCZXBSDONWHC-MRVPVSSYSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CC(C)(C)N(C)Cc1cnn(C)n1 809988697 582964406 /nfs/dbraw/zinc/96/44/06/582964406.db2.gz IJXHMQJERPFWGS-UHFFFAOYSA-N 0 0 192.266 0.659 20 30 ACEDRN C#CCCCNC(=O)C[C@](C)(O)C=C 810449395 582964444 /nfs/dbraw/zinc/96/44/44/582964444.db2.gz OGFIPIRYAJPLJJ-LLVKDONJSA-N 0 0 195.262 0.843 20 30 ACEDRN CCONC(=O)c1cccc(C#N)n1 809987289 582964513 /nfs/dbraw/zinc/96/45/13/582964513.db2.gz UQMHBYGBVIXVTL-UHFFFAOYSA-N 0 0 191.190 0.635 20 30 ACEDRN O=C(NO)c1nnc2ccccc2n1 810043857 582964532 /nfs/dbraw/zinc/96/45/32/582964532.db2.gz HLUZMEAFSDRTMG-UHFFFAOYSA-N 0 0 190.162 0.144 20 30 ACEDRN C#CCCNC(=O)c1cccc(C#N)n1 810402485 582964549 /nfs/dbraw/zinc/96/45/49/582964549.db2.gz JNXFVXYWPPUHDV-UHFFFAOYSA-N 0 0 199.213 0.706 20 30 ACEDRN Cc1cnn(C)c1C=NN1CCC1 872397815 583368488 /nfs/dbraw/zinc/36/84/88/583368488.db2.gz VACYVTVPCJRPKK-UHFFFAOYSA-N 0 0 178.239 0.768 20 30 ACEDRN C#CCN(CC)C(=O)C[C@](C)(O)C=C 810478882 582964602 /nfs/dbraw/zinc/96/46/02/582964602.db2.gz BSPNBKASZZWQBX-LLVKDONJSA-N 0 0 195.262 0.795 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC(OC)C1 810392714 582964648 /nfs/dbraw/zinc/96/46/48/582964648.db2.gz ZPOGWVUHEJOCDA-SNVBAGLBSA-N 0 0 199.250 0.171 20 30 ACEDRN C#Cc1ccccc1CC(=O)NCC#N 810561405 582964649 /nfs/dbraw/zinc/96/46/49/582964649.db2.gz WMYISZMSQFBSCM-UHFFFAOYSA-N 0 0 198.225 0.850 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC(OC)C1 810392713 582964653 /nfs/dbraw/zinc/96/46/53/582964653.db2.gz ZPOGWVUHEJOCDA-JTQLQIEISA-N 0 0 199.250 0.171 20 30 ACEDRN C#CCOC(=O)c1cc2n(n1)CCO2 810538184 582964661 /nfs/dbraw/zinc/96/46/61/582964661.db2.gz YBIDFEOLVKOJRK-UHFFFAOYSA-N 0 0 192.174 0.066 20 30 ACEDRN c1cn2c(n1)C(=NN1CCC1)CC2 872398240 583368498 /nfs/dbraw/zinc/36/84/98/583368498.db2.gz KWWYRLKUTIEWPY-UHFFFAOYSA-N 0 0 176.223 0.697 20 30 ACEDRN C#CCN(CC)C(=O)C[C@@](C)(O)C=C 810478884 582964756 /nfs/dbraw/zinc/96/47/56/582964756.db2.gz BSPNBKASZZWQBX-NSHDSACASA-N 0 0 195.262 0.795 20 30 ACEDRN C#C[C@H](C)NC(=O)OC1CCOCC1 810075316 582964778 /nfs/dbraw/zinc/96/47/78/582964778.db2.gz KAUCZXBSDONWHC-QMMMGPOBSA-N 0 0 197.234 0.913 20 30 ACEDRN Cn1ncc(Cn2ccc(C#N)c2)n1 810000363 582964820 /nfs/dbraw/zinc/96/48/20/582964820.db2.gz UVTXZXKNVMDERF-UHFFFAOYSA-N 0 0 187.206 0.537 20 30 ACEDRN C=CCOC(=O)c1cc2n(n1)CCO2 810538744 582964862 /nfs/dbraw/zinc/96/48/62/582964862.db2.gz IMOJZYHJWHBLNG-UHFFFAOYSA-N 0 0 194.190 0.618 20 30 ACEDRN C#Cc1ccccc1CC(=O)NOC 810050548 582964871 /nfs/dbraw/zinc/96/48/71/582964871.db2.gz GZXQAKURARARFR-UHFFFAOYSA-N 0 0 189.214 0.888 20 30 ACEDRN C#CCCNC(=O)OC1CCOCC1 810049236 582964902 /nfs/dbraw/zinc/96/49/02/582964902.db2.gz UJFBYQAOTFOGHN-UHFFFAOYSA-N 0 0 197.234 0.915 20 30 ACEDRN C#CC[C@H]1NC(=O)N(CCC=C)C1=O 810002456 582964907 /nfs/dbraw/zinc/96/49/07/582964907.db2.gz XWBFLQWAEXRZKK-MRVPVSSYSA-N 0 0 192.218 0.506 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)N[C@@H]1CCOC1 812178578 582968930 /nfs/dbraw/zinc/96/89/30/582968930.db2.gz CBQUKICUMKZBHZ-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C=CCCCOC(=O)c1ncn(C)n1 810604533 582965237 /nfs/dbraw/zinc/96/52/37/582965237.db2.gz VJYDDYJOABKRIU-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN COC[C@H](C)[C@H](C)C(=O)NCCC#N 812559659 582970481 /nfs/dbraw/zinc/97/04/81/582970481.db2.gz KDCKHZDAHQAMSA-IUCAKERBSA-N 0 0 198.266 0.935 20 30 ACEDRN C#CCCn1cnc(Cl)n1 840209275 582965423 /nfs/dbraw/zinc/96/54/23/582965423.db2.gz ROTICHZKBQDSOO-UHFFFAOYSA-N 0 0 155.588 0.955 20 30 ACEDRN CC#CCCOC(=O)c1ncn(C)n1 810664537 582965839 /nfs/dbraw/zinc/96/58/39/582965839.db2.gz VSUZOTJKIDVMGN-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C#CCCCOC(=O)c1cn(C)cn1 811227380 582966312 /nfs/dbraw/zinc/96/63/12/582966312.db2.gz INNFQQACETUEEF-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C[C@@](C)(O)C=C 811452702 582966315 /nfs/dbraw/zinc/96/63/15/582966315.db2.gz FKTIFYZWXQNTHC-ONGXEEELSA-N 0 0 195.262 0.842 20 30 ACEDRN C#C[C@H](CC)NC(=O)C[C@](C)(O)C=C 811452701 582966369 /nfs/dbraw/zinc/96/63/69/582966369.db2.gz FKTIFYZWXQNTHC-MWLCHTKSSA-N 0 0 195.262 0.842 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cccc(C#N)n1 811183904 582966392 /nfs/dbraw/zinc/96/63/92/582966392.db2.gz AMSSFZKBCNETDC-MRVPVSSYSA-N 0 0 199.213 0.705 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cn(C)cn1 811227703 582966415 /nfs/dbraw/zinc/96/64/15/582966415.db2.gz MSRWEJWEYIEDRZ-ZETCQYMHSA-N 0 0 193.206 0.879 20 30 ACEDRN N#Cc1cccc(C(=O)OCCO)n1 811251642 582966459 /nfs/dbraw/zinc/96/64/59/582966459.db2.gz KRYYSNXEOKFTCN-UHFFFAOYSA-N 0 0 192.174 0.102 20 30 ACEDRN C#C[C@@H](NC(=O)C=NOC)C(C)(C)C 811528677 582966470 /nfs/dbraw/zinc/96/64/70/582966470.db2.gz LNQCMXNQKUAKHL-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC#CCCOC(=O)c1cn(C)cn1 811227997 582966563 /nfs/dbraw/zinc/96/65/63/582966563.db2.gz SIQHJBAMOKZGAL-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cn(C)cn1 811227702 582966567 /nfs/dbraw/zinc/96/65/67/582966567.db2.gz MSRWEJWEYIEDRZ-SSDOTTSWSA-N 0 0 193.206 0.879 20 30 ACEDRN C=C(CC)COC(=O)c1ncn(C)n1 811356186 582966613 /nfs/dbraw/zinc/96/66/13/582966613.db2.gz NLAVMRIBRSSKFZ-UHFFFAOYSA-N 0 0 195.222 0.938 20 30 ACEDRN C#C[C@H](CC)NC(=O)C[C@@](C)(O)C=C 811452700 582966651 /nfs/dbraw/zinc/96/66/51/582966651.db2.gz FKTIFYZWXQNTHC-KOLCDFICSA-N 0 0 195.262 0.842 20 30 ACEDRN CON=CC(=O)NCC1=CCCOC1 811528819 582966695 /nfs/dbraw/zinc/96/66/95/582966695.db2.gz IXYKYGYVJVEWAO-UHFFFAOYSA-N 0 0 198.222 0.082 20 30 ACEDRN C#CCN(C)C(=O)c1cccc(C#N)n1 811420035 582966698 /nfs/dbraw/zinc/96/66/98/582966698.db2.gz QFZGYZHKXDOJJK-UHFFFAOYSA-N 0 0 199.213 0.658 20 30 ACEDRN Cn1cnc(C(=O)OCCCC#N)c1 811225850 582966734 /nfs/dbraw/zinc/96/67/34/582966734.db2.gz NZUJHQGHORHHRL-UHFFFAOYSA-N 0 0 193.206 0.881 20 30 ACEDRN C#C[C@H](NC(=O)C=NOC)C(C)(C)C 811528684 582966770 /nfs/dbraw/zinc/96/67/70/582966770.db2.gz LNQCMXNQKUAKHL-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCOC(=O)c1cccc(C#N)n1 811252717 582966779 /nfs/dbraw/zinc/96/67/79/582966779.db2.gz XQFNFYBTLRVPQA-UHFFFAOYSA-N 0 0 187.158 0.634 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cccc(C#N)n1 811183905 582966822 /nfs/dbraw/zinc/96/68/22/582966822.db2.gz AMSSFZKBCNETDC-QMMMGPOBSA-N 0 0 199.213 0.705 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C[C@](C)(O)C=C 811452699 582966931 /nfs/dbraw/zinc/96/69/31/582966931.db2.gz FKTIFYZWXQNTHC-GXSJLCMTSA-N 0 0 195.262 0.842 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cnn(C)c1 811656909 582967295 /nfs/dbraw/zinc/96/72/95/582967295.db2.gz YZQCWTXBJUYIMA-SECBINFHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC[C@H](O)CNN=Cc1cncn1C 811654251 582967300 /nfs/dbraw/zinc/96/73/00/582967300.db2.gz OBFMKSOAWDNOLK-VIFPVBQESA-N 0 0 196.254 0.115 20 30 ACEDRN CC[C@@H](O)CNN=C(C)c1ncc[nH]1 811654628 582967316 /nfs/dbraw/zinc/96/73/16/582967316.db2.gz SKYILEYFPJRXMG-MRVPVSSYSA-N 0 0 196.254 0.494 20 30 ACEDRN CC(C[C@@H]1CCC(=O)N1)N=NC1CC1 811647218 582967332 /nfs/dbraw/zinc/96/73/32/582967332.db2.gz BBYNYFOEKRSDMI-VIFPVBQESA-N 0 0 195.266 0.783 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cccn1C 811653465 582967348 /nfs/dbraw/zinc/96/73/48/582967348.db2.gz KXCXIZJYPXDYKL-SNVBAGLBSA-N 0 0 195.266 0.720 20 30 ACEDRN C#C[C@@H](NC(=O)NCCOC)C(C)C 811658155 582967363 /nfs/dbraw/zinc/96/73/63/582967363.db2.gz HIAXLHGHBPVUFY-SECBINFHSA-N 0 0 198.266 0.590 20 30 ACEDRN C=CCN=NC(C)C[C@@H]1CCC(=O)N1 811650315 582967386 /nfs/dbraw/zinc/96/73/86/582967386.db2.gz VGEMDAOJANDSHP-VIFPVBQESA-N 0 0 195.266 0.807 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cn(C)cn1 811657355 582967388 /nfs/dbraw/zinc/96/73/88/582967388.db2.gz LQYAOSOOCIRPCF-SECBINFHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC(C[C@H]1CCC(=O)N1)N=NC1CC1 811647217 582967391 /nfs/dbraw/zinc/96/73/91/582967391.db2.gz BBYNYFOEKRSDMI-SECBINFHSA-N 0 0 195.266 0.783 20 30 ACEDRN CC[C@H](O)CNN=Cc1cccnc1 811655207 582967401 /nfs/dbraw/zinc/96/74/01/582967401.db2.gz HXVDHSUDTLXDCC-JTQLQIEISA-N 0 0 193.250 0.776 20 30 ACEDRN CC[C@H](O)CNN=Cc1cn(C)cn1 811657356 582967425 /nfs/dbraw/zinc/96/74/25/582967425.db2.gz LQYAOSOOCIRPCF-VIFPVBQESA-N 0 0 196.254 0.115 20 30 ACEDRN CC[C@H](O)CNN=C1C[C@H](C)N(C)C1 811654384 582967431 /nfs/dbraw/zinc/96/74/31/582967431.db2.gz WQJUEZFHJMBTRW-WPRPVWTQSA-N 0 0 199.298 0.427 20 30 ACEDRN CC[C@H](O)CNN=Cc1cnn(C)c1 811656910 582967466 /nfs/dbraw/zinc/96/74/66/582967466.db2.gz YZQCWTXBJUYIMA-VIFPVBQESA-N 0 0 196.254 0.115 20 30 ACEDRN C#C[C@H](NC(=O)NCCOC)C(C)C 811658167 582967470 /nfs/dbraw/zinc/96/74/70/582967470.db2.gz HIAXLHGHBPVUFY-VIFPVBQESA-N 0 0 198.266 0.590 20 30 ACEDRN C=CCN=NC(C)C[C@H]1CCC(=O)N1 811650314 582967487 /nfs/dbraw/zinc/96/74/87/582967487.db2.gz VGEMDAOJANDSHP-SECBINFHSA-N 0 0 195.266 0.807 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ccccn1 811653236 582967501 /nfs/dbraw/zinc/96/75/01/582967501.db2.gz HZZOHOADHQBQMA-SNVBAGLBSA-N 0 0 193.250 0.776 20 30 ACEDRN CC[C@H](O)CNN=C(C)c1ncc[nH]1 811654629 582967563 /nfs/dbraw/zinc/96/75/63/582967563.db2.gz SKYILEYFPJRXMG-QMMMGPOBSA-N 0 0 196.254 0.494 20 30 ACEDRN CC[C@H](O)CNN=Cc1ccccn1 811653235 582967572 /nfs/dbraw/zinc/96/75/72/582967572.db2.gz HZZOHOADHQBQMA-JTQLQIEISA-N 0 0 193.250 0.776 20 30 ACEDRN CC[C@@H](O)CNN=C1C[C@H](C)N(C)C1 811654383 582967663 /nfs/dbraw/zinc/96/76/63/582967663.db2.gz WQJUEZFHJMBTRW-WCBMZHEXSA-N 0 0 199.298 0.427 20 30 ACEDRN CC[C@H](O)CNN=C1C[C@@H](C)N(C)C1 811654378 582967898 /nfs/dbraw/zinc/96/78/98/582967898.db2.gz WQJUEZFHJMBTRW-SCZZXKLOSA-N 0 0 199.298 0.427 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cccnc1 811655208 582967767 /nfs/dbraw/zinc/96/77/67/582967767.db2.gz HXVDHSUDTLXDCC-SNVBAGLBSA-N 0 0 193.250 0.776 20 30 ACEDRN C=CCNC(=O)NCc1cncn1C 811656939 582967774 /nfs/dbraw/zinc/96/77/74/582967774.db2.gz ZRSDGQCKDVBUQL-UHFFFAOYSA-N 0 0 194.238 0.405 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cncn1C 811654250 582967787 /nfs/dbraw/zinc/96/77/87/582967787.db2.gz OBFMKSOAWDNOLK-SECBINFHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC[C@H](O)CNN=Cc1ccncc1 811654065 582967866 /nfs/dbraw/zinc/96/78/66/582967866.db2.gz MJHHAFTUHQBSOT-JTQLQIEISA-N 0 0 193.250 0.776 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ccncc1 811654067 582967896 /nfs/dbraw/zinc/96/78/96/582967896.db2.gz MJHHAFTUHQBSOT-SNVBAGLBSA-N 0 0 193.250 0.776 20 30 ACEDRN CC[C@H](O)CNN=Cc1cccn1C 811653463 582967944 /nfs/dbraw/zinc/96/79/44/582967944.db2.gz KXCXIZJYPXDYKL-JTQLQIEISA-N 0 0 195.266 0.720 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cnccn1 811658346 582968139 /nfs/dbraw/zinc/96/81/39/582968139.db2.gz XQSPBNBQZHHIPM-SECBINFHSA-N 0 0 194.238 0.171 20 30 ACEDRN C#CCN(C)C(=O)NCC[C@@H](C)OC 812022312 582968172 /nfs/dbraw/zinc/96/81/72/582968172.db2.gz JWRJMGXWKDJUET-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(C)C(=O)NCc1cc[nH]n1 812005121 582968203 /nfs/dbraw/zinc/96/82/03/582968203.db2.gz BVYJFMBKSWRBED-UHFFFAOYSA-N 0 0 192.222 0.184 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](C)CCOC 812020877 582968208 /nfs/dbraw/zinc/96/82/08/582968208.db2.gz NYJWFOSUEORLJI-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)[C@H](C)OC 811905482 582968213 /nfs/dbraw/zinc/96/82/13/582968213.db2.gz FBCMGTWRUDRVFO-HLTSFMKQSA-N 0 0 198.266 0.731 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](CC)OC 811906098 582968229 /nfs/dbraw/zinc/96/82/29/582968229.db2.gz QQUUULXNTRKHNM-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H](CC)OC 812592144 582970303 /nfs/dbraw/zinc/97/03/03/582970303.db2.gz HGUWMVNTANYJJT-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H]1CCCO1 811989735 582968243 /nfs/dbraw/zinc/96/82/43/582968243.db2.gz KJVDAEUFCWZILO-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)[C@H](C)OC 811905484 582968276 /nfs/dbraw/zinc/96/82/76/582968276.db2.gz FBCMGTWRUDRVFO-YIZRAAEISA-N 0 0 198.266 0.731 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](CC)OC 811906097 582968279 /nfs/dbraw/zinc/96/82/79/582968279.db2.gz QQUUULXNTRKHNM-IUCAKERBSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCN(C)C(=O)NCCCCOC 812002588 582968293 /nfs/dbraw/zinc/96/82/93/582968293.db2.gz OVSVGBZQSPHXQA-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)[C@@H](C)OC 811905483 582968303 /nfs/dbraw/zinc/96/83/03/582968303.db2.gz FBCMGTWRUDRVFO-IWSPIJDZSA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H](C)COC 812052043 582968306 /nfs/dbraw/zinc/96/83/06/582968306.db2.gz XLOAIEDXVDKXCX-SECBINFHSA-N 0 0 198.266 0.544 20 30 ACEDRN C#CCCNC(=O)NC[C@H](CC)OC 811879280 582968332 /nfs/dbraw/zinc/96/83/32/582968332.db2.gz BRLJXKOYVWVYFK-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)CCOC 840245134 582968370 /nfs/dbraw/zinc/96/83/70/582968370.db2.gz YZJMBRJXOZHDNR-VIFPVBQESA-N 0 0 198.266 0.591 20 30 ACEDRN C#CCON1C(=O)N[C@@H](C(C)C)C1=O 811844401 582968371 /nfs/dbraw/zinc/96/83/71/582968371.db2.gz UUSXFFSDZVAXSY-ZETCQYMHSA-N 0 0 196.206 0.128 20 30 ACEDRN C#CCN(C)C(=O)NCCCCC#N 812029948 582968384 /nfs/dbraw/zinc/96/83/84/582968384.db2.gz HSMPJEHABSWTEZ-UHFFFAOYSA-N 0 0 193.250 0.955 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](CC)CCO 812054597 582968386 /nfs/dbraw/zinc/96/83/86/582968386.db2.gz KMBDPLPTYHLIDS-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCN(C)C(=O)NCC[C@H](C)OC 812022313 582968398 /nfs/dbraw/zinc/96/83/98/582968398.db2.gz JWRJMGXWKDJUET-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCON1C(=O)CN(CCC)C1=O 811844192 582968406 /nfs/dbraw/zinc/96/84/06/582968406.db2.gz OSPWYHZVYRVZTR-UHFFFAOYSA-N 0 0 196.206 0.225 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H]1CCCO1 811659792 582968422 /nfs/dbraw/zinc/96/84/22/582968422.db2.gz YRRUBLWTSABAQS-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCON1C(=O)N[C@H](C(C)C)C1=O 811844400 582968423 /nfs/dbraw/zinc/96/84/23/582968423.db2.gz UUSXFFSDZVAXSY-SSDOTTSWSA-N 0 0 196.206 0.128 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](CC)OC 811906095 582968424 /nfs/dbraw/zinc/96/84/24/582968424.db2.gz QQUUULXNTRKHNM-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NCCOC 811658170 582968425 /nfs/dbraw/zinc/96/84/25/582968425.db2.gz HIMVIEHXSHGEQE-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](CC)OC 811906096 582968428 /nfs/dbraw/zinc/96/84/28/582968428.db2.gz QQUUULXNTRKHNM-DTWKUNHWSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCCNC(=O)NC[C@@H](CC)OC 811879275 582968429 /nfs/dbraw/zinc/96/84/29/582968429.db2.gz BRLJXKOYVWVYFK-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@@H](C)CCO 812054086 582968435 /nfs/dbraw/zinc/96/84/35/582968435.db2.gz PPCQTIHCJCERHO-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCNC(=O)N[C@H]1CS[C@H](C)C1 840245135 582968447 /nfs/dbraw/zinc/96/84/47/582968447.db2.gz YZQFRHFCAAKMOA-HTQZYQBOSA-N 0 0 198.291 0.813 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H]1CCCO1 811989734 582968448 /nfs/dbraw/zinc/96/84/48/582968448.db2.gz KJVDAEUFCWZILO-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCCNC(=O)N[C@H](C)[C@H](C)OC 811880837 582968450 /nfs/dbraw/zinc/96/84/50/582968450.db2.gz QXKGLNDQCQUWND-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H](C)CCO 812054084 582968459 /nfs/dbraw/zinc/96/84/59/582968459.db2.gz PPCQTIHCJCERHO-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCON1C(=O)N(C)C(C)(C)C1=O 811844105 582968466 /nfs/dbraw/zinc/96/84/66/582968466.db2.gz KYVFHUNSGXUFHQ-UHFFFAOYSA-N 0 0 196.206 0.224 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](CC)CCO 812054599 582968479 /nfs/dbraw/zinc/96/84/79/582968479.db2.gz KMBDPLPTYHLIDS-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)[C@@H](C)OC 811905481 582968484 /nfs/dbraw/zinc/96/84/84/582968484.db2.gz FBCMGTWRUDRVFO-DJLDLDEBSA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CS[C@@H](C)C1 840245138 582968490 /nfs/dbraw/zinc/96/84/90/582968490.db2.gz YZQFRHFCAAKMOA-YUMQZZPRSA-N 0 0 198.291 0.813 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](CC)COC 812053027 582968495 /nfs/dbraw/zinc/96/84/95/582968495.db2.gz BIIXKFVUISYBPJ-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(C)C(=O)NC1CCOCC1 812007880 582968498 /nfs/dbraw/zinc/96/84/98/582968498.db2.gz HDIMRATYYYRUKR-UHFFFAOYSA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NCCOC 811658172 582968512 /nfs/dbraw/zinc/96/85/12/582968512.db2.gz HIMVIEHXSHGEQE-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCN(C)C(=O)NCCCOCC 811991155 582968514 /nfs/dbraw/zinc/96/85/14/582968514.db2.gz VZHJMVCNUNWKDV-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C#CCON1C(=O)N[C@@H](CCC)C1=O 811844494 582968520 /nfs/dbraw/zinc/96/85/20/582968520.db2.gz ZAOFEUCUZINSOZ-ZETCQYMHSA-N 0 0 196.206 0.272 20 30 ACEDRN C#CCN(C)C(=O)NCC(C)(C)OC 812061249 582968525 /nfs/dbraw/zinc/96/85/25/582968525.db2.gz BTNUDELXROIRMH-UHFFFAOYSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](CC)COC 812053026 582968527 /nfs/dbraw/zinc/96/85/27/582968527.db2.gz BIIXKFVUISYBPJ-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CS[C@H](C)C1 840245137 582968545 /nfs/dbraw/zinc/96/85/45/582968545.db2.gz YZQFRHFCAAKMOA-SFYZADRCSA-N 0 0 198.291 0.813 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H](C)COC 812052044 582968551 /nfs/dbraw/zinc/96/85/51/582968551.db2.gz XLOAIEDXVDKXCX-VIFPVBQESA-N 0 0 198.266 0.544 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CC)CCO 812054598 582968554 /nfs/dbraw/zinc/96/85/54/582968554.db2.gz KMBDPLPTYHLIDS-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCON1C(=O)CN(CC=C)C1=O 811844466 582968562 /nfs/dbraw/zinc/96/85/62/582968562.db2.gz XIKUGCVTBMQPJC-UHFFFAOYSA-N 0 0 194.190 0.001 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H]1CCCO1 811659793 582968570 /nfs/dbraw/zinc/96/85/70/582968570.db2.gz YRRUBLWTSABAQS-DTWKUNHWSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H](C)CCO 812054088 582968575 /nfs/dbraw/zinc/96/85/75/582968575.db2.gz PPCQTIHCJCERHO-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H]1CCCO1 811659795 582968576 /nfs/dbraw/zinc/96/85/76/582968576.db2.gz YRRUBLWTSABAQS-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@@H](C)CCO 812054087 582968580 /nfs/dbraw/zinc/96/85/80/582968580.db2.gz PPCQTIHCJCERHO-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](CC)CCO 812054596 582968591 /nfs/dbraw/zinc/96/85/91/582968591.db2.gz KMBDPLPTYHLIDS-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCCNC(=O)N[C@H](C)[C@@H](C)OC 811880838 582968613 /nfs/dbraw/zinc/96/86/13/582968613.db2.gz QXKGLNDQCQUWND-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](C)CCOC 812020878 582968622 /nfs/dbraw/zinc/96/86/22/582968622.db2.gz NYJWFOSUEORLJI-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCNC(=O)N[C@H]1CS[C@@H](C)C1 840245136 582968624 /nfs/dbraw/zinc/96/86/24/582968624.db2.gz YZQFRHFCAAKMOA-JGVFFNPUSA-N 0 0 198.291 0.813 20 30 ACEDRN CC[C@H](O)CNN=Cc1cnccn1 811658347 582968633 /nfs/dbraw/zinc/96/86/33/582968633.db2.gz XQSPBNBQZHHIPM-VIFPVBQESA-N 0 0 194.238 0.171 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H]1CCCO1 811659794 582968650 /nfs/dbraw/zinc/96/86/50/582968650.db2.gz YRRUBLWTSABAQS-IUCAKERBSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)CCOC 840245133 582968654 /nfs/dbraw/zinc/96/86/54/582968654.db2.gz YZJMBRJXOZHDNR-SECBINFHSA-N 0 0 198.266 0.591 20 30 ACEDRN C#CCON1C(=O)N[C@](C)(CC)C1=O 811844240 582968657 /nfs/dbraw/zinc/96/86/57/582968657.db2.gz PSNXLDZCCBUKAF-SECBINFHSA-N 0 0 196.206 0.272 20 30 ACEDRN C#CCN(C)C(=O)NCc1cocn1 812034722 582968686 /nfs/dbraw/zinc/96/86/86/582968686.db2.gz UDAFUFDRRSVUOA-UHFFFAOYSA-N 0 0 193.206 0.449 20 30 ACEDRN C#CCON1C(=O)N[C@@](C)(CC)C1=O 811844241 582968703 /nfs/dbraw/zinc/96/87/03/582968703.db2.gz PSNXLDZCCBUKAF-VIFPVBQESA-N 0 0 196.206 0.272 20 30 ACEDRN C#CCON1C(=O)N[C@H](CCC)C1=O 811844493 582968710 /nfs/dbraw/zinc/96/87/10/582968710.db2.gz ZAOFEUCUZINSOZ-SSDOTTSWSA-N 0 0 196.206 0.272 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NC[C@@H](C)C#N 812192448 582968903 /nfs/dbraw/zinc/96/89/03/582968903.db2.gz VRXBIKDILYKZAV-IUCAKERBSA-N 0 0 193.250 0.809 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NC[C@@H](C)C#N 812192446 582968905 /nfs/dbraw/zinc/96/89/05/582968905.db2.gz VRXBIKDILYKZAV-DTWKUNHWSA-N 0 0 193.250 0.809 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@H](C)C#N 812192252 582968918 /nfs/dbraw/zinc/96/89/18/582968918.db2.gz SLQVBNVFTZAILS-RKDXNWHRSA-N 0 0 193.250 0.857 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@@H](C)C#N 812192250 582968921 /nfs/dbraw/zinc/96/89/21/582968921.db2.gz SLQVBNVFTZAILS-IUCAKERBSA-N 0 0 193.250 0.857 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(C)(C)C#N 812193148 582968923 /nfs/dbraw/zinc/96/89/23/582968923.db2.gz BHNSGUFNUJTUHG-MRVPVSSYSA-N 0 0 193.250 0.857 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@H](C)C#N 812192247 582968926 /nfs/dbraw/zinc/96/89/26/582968926.db2.gz SLQVBNVFTZAILS-BDAKNGLRSA-N 0 0 193.250 0.857 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)N[C@@H]1CCOC1 812178581 582968938 /nfs/dbraw/zinc/96/89/38/582968938.db2.gz CBQUKICUMKZBHZ-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)N[C@H]1CCOC1 812178577 582968940 /nfs/dbraw/zinc/96/89/40/582968940.db2.gz CBQUKICUMKZBHZ-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)N[C@H]1CCOC1 812178580 582968941 /nfs/dbraw/zinc/96/89/41/582968941.db2.gz CBQUKICUMKZBHZ-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(C)(C)C#N 812193149 582968943 /nfs/dbraw/zinc/96/89/43/582968943.db2.gz BHNSGUFNUJTUHG-QMMMGPOBSA-N 0 0 193.250 0.857 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NC[C@H](C)C#N 812192443 582968947 /nfs/dbraw/zinc/96/89/47/582968947.db2.gz VRXBIKDILYKZAV-BDAKNGLRSA-N 0 0 193.250 0.809 20 30 ACEDRN C#CCN(C)C(=O)NCCOCC=C 812191252 582968950 /nfs/dbraw/zinc/96/89/50/582968950.db2.gz BIPSPFMLCKKZFV-UHFFFAOYSA-N 0 0 196.250 0.464 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@@H](C)C#N 812192249 582968955 /nfs/dbraw/zinc/96/89/55/582968955.db2.gz SLQVBNVFTZAILS-DTWKUNHWSA-N 0 0 193.250 0.857 20 30 ACEDRN C#CCN(C)C(=O)NCC(C)(C)C#N 812192281 582968957 /nfs/dbraw/zinc/96/89/57/582968957.db2.gz SRFWTYAUPKNZAW-UHFFFAOYSA-N 0 0 193.250 0.811 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NC[C@H](C)C#N 812192449 582968963 /nfs/dbraw/zinc/96/89/63/582968963.db2.gz VRXBIKDILYKZAV-RKDXNWHRSA-N 0 0 193.250 0.809 20 30 ACEDRN C#CCON=C(C)c1cc(CO)on1 812233881 582969176 /nfs/dbraw/zinc/96/91/76/582969176.db2.gz ZOFSNKHACWFCIL-UHFFFAOYSA-N 0 0 194.190 0.541 20 30 ACEDRN C#CCON=C(C)c1ccc(=O)[nH]n1 812234480 582969292 /nfs/dbraw/zinc/96/92/92/582969292.db2.gz KEGNADKFNPWTII-UHFFFAOYSA-N 0 0 191.190 0.556 20 30 ACEDRN C#CCON=Cc1cn(C)nc1CC 812234855 582969303 /nfs/dbraw/zinc/96/93/03/582969303.db2.gz ZBKZQSMLURLDAF-UHFFFAOYSA-N 0 0 191.234 0.966 20 30 ACEDRN C#CCON=Cc1cn(C(C)C)nn1 812234730 582969506 /nfs/dbraw/zinc/96/95/06/582969506.db2.gz SSBUWKRJEWWWRR-UHFFFAOYSA-N 0 0 192.222 0.843 20 30 ACEDRN C#CCON=C(C)C[C@H]1CCC(=O)N1 812236741 582969510 /nfs/dbraw/zinc/96/95/10/582969510.db2.gz XDCXNTXJNJPXJG-SECBINFHSA-N 0 0 194.234 0.681 20 30 ACEDRN C#CCON=Cc1nccn1CC#C 812234392 582969602 /nfs/dbraw/zinc/96/96/02/582969602.db2.gz ZOVBCEMXZYJAHM-UHFFFAOYSA-N 0 0 187.202 0.500 20 30 ACEDRN C#CCON=C(C)C[C@@H]1CCC(=O)N1 812236743 582969606 /nfs/dbraw/zinc/96/96/06/582969606.db2.gz XDCXNTXJNJPXJG-VIFPVBQESA-N 0 0 194.234 0.681 20 30 ACEDRN C#CCNC(=O)N(CC)C[C@H](C)OC 812317113 582969892 /nfs/dbraw/zinc/96/98/92/582969892.db2.gz COTSNKINSFGZDI-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(OC)C1CC1 812550441 582969909 /nfs/dbraw/zinc/96/99/09/582969909.db2.gz CNTOPSSBWSHZQW-KWQFWETISA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCNC(=O)CCc1ncccn1 812447165 582969937 /nfs/dbraw/zinc/96/99/37/582969937.db2.gz HMNMLGCUCYPUCD-UHFFFAOYSA-N 0 0 189.218 0.159 20 30 ACEDRN C#CCCNC(=O)[C@](C)(OC)C1CC1 812509152 582969966 /nfs/dbraw/zinc/96/99/66/582969966.db2.gz JUDYVEIGKXKUNW-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCONC(=O)NCc1ccco1 812319038 582969982 /nfs/dbraw/zinc/96/99/82/582969982.db2.gz RHKYQYZRFHALLA-UHFFFAOYSA-N 0 0 194.190 0.644 20 30 ACEDRN C#CCNC(=O)[C@H](C#N)c1ccccn1 812454397 582970007 /nfs/dbraw/zinc/97/00/07/582970007.db2.gz GJWKNRLLMCWEPU-SECBINFHSA-N 0 0 199.213 0.438 20 30 ACEDRN C#CCNC(=O)[C@@H](C#N)c1ccccn1 812454402 582970014 /nfs/dbraw/zinc/97/00/14/582970014.db2.gz GJWKNRLLMCWEPU-VIFPVBQESA-N 0 0 199.213 0.438 20 30 ACEDRN N#CCCCC(=O)NN1CCOCC1 812457943 582970036 /nfs/dbraw/zinc/97/00/36/582970036.db2.gz RWXXFLFTFZXBRD-UHFFFAOYSA-N 0 0 197.238 0.044 20 30 ACEDRN CON=CC(=O)Nc1ccc(=O)[nH]c1 812372984 582970070 /nfs/dbraw/zinc/97/00/70/582970070.db2.gz VLGHUJRIZWEKLE-UHFFFAOYSA-N 0 0 195.178 0.358 20 30 ACEDRN C#CCOCCNC(=O)CCCC#N 812544902 582970090 /nfs/dbraw/zinc/97/00/90/582970090.db2.gz XDLGNZAMEDXBIP-UHFFFAOYSA-N 0 0 194.234 0.446 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(OC)C1CC1 812550442 582970094 /nfs/dbraw/zinc/97/00/94/582970094.db2.gz CNTOPSSBWSHZQW-LDYMZIIASA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN(C)C(=O)[C@@](C)(OC)C1CC1 812557310 582970103 /nfs/dbraw/zinc/97/01/03/582970103.db2.gz VSPNRGYGDDSSDI-NSHDSACASA-N 0 0 195.262 0.893 20 30 ACEDRN N#CCCCC(=O)N[C@@H](CO)C1CC1 812544657 582970105 /nfs/dbraw/zinc/97/01/05/582970105.db2.gz FUTXFNARLGOJFW-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCCCC(=O)NCc1ccon1 812527115 582970111 /nfs/dbraw/zinc/97/01/11/582970111.db2.gz YOXJBKLZOJYBPG-UHFFFAOYSA-N 0 0 193.206 0.985 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)[C@H](C)COC 812557093 582970192 /nfs/dbraw/zinc/97/01/92/582970192.db2.gz LUECVPBZHOAKNV-NXEZZACHSA-N 0 0 197.278 0.997 20 30 ACEDRN C[C@@H]1CC(NC(=O)CCCC#N)=NO1 812540965 582970200 /nfs/dbraw/zinc/97/02/00/582970200.db2.gz YXYVEGCFULILPM-SSDOTTSWSA-N 0 0 195.222 0.919 20 30 ACEDRN COC[C@@H](C)[C@H](C)C(=O)NCCC#N 812559655 582970222 /nfs/dbraw/zinc/97/02/22/582970222.db2.gz KDCKHZDAHQAMSA-BDAKNGLRSA-N 0 0 198.266 0.935 20 30 ACEDRN COC[C@@H](C)[C@@H](C)C(=O)NCCC#N 812559660 582970225 /nfs/dbraw/zinc/97/02/25/582970225.db2.gz KDCKHZDAHQAMSA-RKDXNWHRSA-N 0 0 198.266 0.935 20 30 ACEDRN N#CCCCC(=O)N[C@H](CO)C1CC1 812544656 582970236 /nfs/dbraw/zinc/97/02/36/582970236.db2.gz FUTXFNARLGOJFW-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H]1CC(NC(=O)CCCC#N)=NO1 812540967 582970282 /nfs/dbraw/zinc/97/02/82/582970282.db2.gz YXYVEGCFULILPM-ZETCQYMHSA-N 0 0 195.222 0.919 20 30 ACEDRN C#CCCNC(=O)[C@@](C)(OC)C1CC1 812509156 582970285 /nfs/dbraw/zinc/97/02/85/582970285.db2.gz JUDYVEIGKXKUNW-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)N(CC)C[C@@H](C)OC 812317111 582970288 /nfs/dbraw/zinc/97/02/88/582970288.db2.gz COTSNKINSFGZDI-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(C)C(=O)[C@](C)(OC)C1CC1 812557309 582970320 /nfs/dbraw/zinc/97/03/20/582970320.db2.gz VSPNRGYGDDSSDI-LLVKDONJSA-N 0 0 195.262 0.893 20 30 ACEDRN CO[C@](C)(C(=O)NCCC#N)C1CC1 812559631 582970337 /nfs/dbraw/zinc/97/03/37/582970337.db2.gz JWSFDEGAVQKEFT-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@@](C)(C(=O)NCCC#N)C1CC1 812559632 582970341 /nfs/dbraw/zinc/97/03/41/582970341.db2.gz JWSFDEGAVQKEFT-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(OC)C1CC1 812550439 582970370 /nfs/dbraw/zinc/97/03/70/582970370.db2.gz CNTOPSSBWSHZQW-GZMMTYOYSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)[C@H](C)COC 812557096 582970416 /nfs/dbraw/zinc/97/04/16/582970416.db2.gz LUECVPBZHOAKNV-ZJUUUORDSA-N 0 0 197.278 0.997 20 30 ACEDRN COC[C@H](C)[C@@H](C)C(=O)NCCC#N 812559657 582970430 /nfs/dbraw/zinc/97/04/30/582970430.db2.gz KDCKHZDAHQAMSA-DTWKUNHWSA-N 0 0 198.266 0.935 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)[C@@H](C)COC 812557094 582970443 /nfs/dbraw/zinc/97/04/43/582970443.db2.gz LUECVPBZHOAKNV-UWVGGRQHSA-N 0 0 197.278 0.997 20 30 ACEDRN CO[C@@H]1CCN(C(=O)CCCC#N)C1 812528084 582970460 /nfs/dbraw/zinc/97/04/60/582970460.db2.gz XWPOTDVOUOMCKB-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H](CC)OC 812592143 582970466 /nfs/dbraw/zinc/97/04/66/582970466.db2.gz HGUWMVNTANYJJT-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)[C@@H](C)COC 812557095 582970473 /nfs/dbraw/zinc/97/04/73/582970473.db2.gz LUECVPBZHOAKNV-VHSXEESVSA-N 0 0 197.278 0.997 20 30 ACEDRN CCOC(=O)COC(=O)CCCC#N 812616353 582970475 /nfs/dbraw/zinc/97/04/75/582970475.db2.gz YPHIXVAAHMFFKX-UHFFFAOYSA-N 0 0 199.206 0.787 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(OC)C1CC1 812550440 582970484 /nfs/dbraw/zinc/97/04/84/582970484.db2.gz CNTOPSSBWSHZQW-KCJUWKMLSA-N 0 0 195.262 0.939 20 30 ACEDRN N#CCCCC(=O)O[C@H]1CCNC1=O 812614996 582970682 /nfs/dbraw/zinc/97/06/82/582970682.db2.gz XRRUYXANVVHTST-ZETCQYMHSA-N 0 0 196.206 0.112 20 30 ACEDRN N#CCOC(=O)CCc1ncccn1 812604896 582970690 /nfs/dbraw/zinc/97/06/90/582970690.db2.gz ZZVQFPHRSYZOTD-UHFFFAOYSA-N 0 0 191.190 0.476 20 30 ACEDRN CCNC(=O)COC(=O)CCCC#N 812615198 582970733 /nfs/dbraw/zinc/97/07/33/582970733.db2.gz ANXSKDPFEABWSX-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN COC[C@@H](C#N)OC(=O)CCCC#N 812614949 582970745 /nfs/dbraw/zinc/97/07/45/582970745.db2.gz WHGPMUQHLYGOOJ-MRVPVSSYSA-N 0 0 196.206 0.762 20 30 ACEDRN COC[C@H](C#N)OC(=O)CCCC#N 812614950 582970750 /nfs/dbraw/zinc/97/07/50/582970750.db2.gz WHGPMUQHLYGOOJ-QMMMGPOBSA-N 0 0 196.206 0.762 20 30 ACEDRN C#CCONC(=O)c1cnn(CC)c1 812783471 582970879 /nfs/dbraw/zinc/97/08/79/582970879.db2.gz QOAJGGPYNKMCHR-UHFFFAOYSA-N 0 0 193.206 0.198 20 30 ACEDRN C#CCONC(=O)CCc1c[nH]cn1 812784110 582970911 /nfs/dbraw/zinc/97/09/11/582970911.db2.gz VQAWQGWNNFUWGZ-UHFFFAOYSA-N 0 0 193.206 0.023 20 30 ACEDRN C#CCONC(=O)c1coc(CC)n1 812784400 582971008 /nfs/dbraw/zinc/97/10/08/582971008.db2.gz LTBAUOXUWCDEFH-UHFFFAOYSA-N 0 0 194.190 0.532 20 30 ACEDRN C#CCONC(=O)CCc1ccoc1 812782338 582971074 /nfs/dbraw/zinc/97/10/74/582971074.db2.gz WOUFKAFCSZSOQX-UHFFFAOYSA-N 0 0 193.202 0.893 20 30 ACEDRN C#CCONC(=O)CCn1cccc1 812783518 582971125 /nfs/dbraw/zinc/97/11/25/582971125.db2.gz TUJQTSPIMRPQDR-UHFFFAOYSA-N 0 0 192.218 0.559 20 30 ACEDRN C#CCONC(=O)c1cc(C)[nH]c1C 812781429 582971168 /nfs/dbraw/zinc/97/11/68/582971168.db2.gz UFGFRIZSBQBKBA-UHFFFAOYSA-N 0 0 192.218 0.926 20 30 ACEDRN C#CCO[N-]C(=O)[C@@H](C(C)C)[NH+](C)C 812781849 582971222 /nfs/dbraw/zinc/97/12/22/582971222.db2.gz IOVDJKRUCJOVDV-SECBINFHSA-N 0 0 198.266 0.254 20 30 ACEDRN C#CCONC(=O)C1CC(OCC)C1 812784568 582971299 /nfs/dbraw/zinc/97/12/99/582971299.db2.gz WMVSIMYSXGZLEW-UHFFFAOYSA-N 0 0 197.234 0.483 20 30 ACEDRN C#CCONC(=O)C[C@H]1CCCOC1 812781901 582971318 /nfs/dbraw/zinc/97/13/18/582971318.db2.gz JTIAAAYJGRAMDX-SECBINFHSA-N 0 0 197.234 0.484 20 30 ACEDRN C#CCONC(=O)c1ccc(C)cn1 812784996 582971341 /nfs/dbraw/zinc/97/13/41/582971341.db2.gz QVARXDDVMHVOQB-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN C#CCONC(=O)C1=C(C)OCCC1 812784497 582971356 /nfs/dbraw/zinc/97/13/56/582971356.db2.gz RLFOZOJPKMIOJV-UHFFFAOYSA-N 0 0 195.218 0.752 20 30 ACEDRN C#CCO[N-]C(=O)[C@H](C(C)C)[NH+](C)C 812781852 582971362 /nfs/dbraw/zinc/97/13/62/582971362.db2.gz IOVDJKRUCJOVDV-VIFPVBQESA-N 0 0 198.266 0.254 20 30 ACEDRN C#CCONC(=O)CC1CCOCC1 812782577 582971389 /nfs/dbraw/zinc/97/13/89/582971389.db2.gz YOPPKLWRWUKYBJ-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN C#CCONC(=O)CCOCC(C)C 812781881 582971412 /nfs/dbraw/zinc/97/14/12/582971412.db2.gz JISKBOWLNGVWGL-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C#CCONC(=O)C[C@@H]1CCCOC1 812781902 582971422 /nfs/dbraw/zinc/97/14/22/582971422.db2.gz JTIAAAYJGRAMDX-VIFPVBQESA-N 0 0 197.234 0.484 20 30 ACEDRN C#CCOCCC(=O)NOC1CCC1 812793690 582971898 /nfs/dbraw/zinc/97/18/98/582971898.db2.gz APCWIWLIBJNJNI-UHFFFAOYSA-N 0 0 197.234 0.627 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=O)C1(C)CC1 814547243 582977801 /nfs/dbraw/zinc/97/78/01/582977801.db2.gz VSTZGNNYUWWDRY-ZETCQYMHSA-N 0 0 198.218 0.446 20 30 ACEDRN N#CCCCC(=O)O[C@@H]1CNC(=O)C1 813076713 582972418 /nfs/dbraw/zinc/97/24/18/582972418.db2.gz OUWJQLQIYBETGL-ZETCQYMHSA-N 0 0 196.206 0.112 20 30 ACEDRN C=CCCC(=O)N[C@]1(C)CCOC1=O 813295538 582973518 /nfs/dbraw/zinc/97/35/18/582973518.db2.gz XTBDIIDJURBRNW-SNVBAGLBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#CCN(CC#N)C(=O)CCCC#N 813239243 582973601 /nfs/dbraw/zinc/97/36/01/582973601.db2.gz JOIZCPMMGOYOJK-UHFFFAOYSA-N 0 0 189.218 0.666 20 30 ACEDRN C=CCCC(=O)N[C@@]1(C)CCOC1=O 813295537 582973675 /nfs/dbraw/zinc/97/36/75/582973675.db2.gz XTBDIIDJURBRNW-JTQLQIEISA-N 0 0 197.234 0.774 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1ccccn1 814550641 582977796 /nfs/dbraw/zinc/97/77/96/582977796.db2.gz VFGSJHARTULOPU-VIFPVBQESA-N 0 0 193.202 0.672 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@](C)(O)C1CCC1 813425958 582974152 /nfs/dbraw/zinc/97/41/52/582974152.db2.gz WEDZOLXBWVBFQH-XVKPBYJWSA-N 0 0 196.250 0.566 20 30 ACEDRN C=CCCCC(=O)N[C@H](CC)C(N)=O 813315386 582974184 /nfs/dbraw/zinc/97/41/84/582974184.db2.gz LKGYIWFNAWOGNZ-MRVPVSSYSA-N 0 0 198.266 0.723 20 30 ACEDRN CCONC(=O)c1cnccc1C#N 813397658 582974192 /nfs/dbraw/zinc/97/41/92/582974192.db2.gz GUHIGWRVSQEMSU-UHFFFAOYSA-N 0 0 191.190 0.635 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(O)C1CCC1 813524506 582974213 /nfs/dbraw/zinc/97/42/13/582974213.db2.gz CSHYGIUPDPASPY-KWQFWETISA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnccc1C#N 813525236 582974224 /nfs/dbraw/zinc/97/42/24/582974224.db2.gz OWIQYLLKKGIAGM-QMMMGPOBSA-N 0 0 199.213 0.705 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H](O)C(C)C 813535983 582974286 /nfs/dbraw/zinc/97/42/86/582974286.db2.gz IOIMWTJAUYVZDU-ZJUUUORDSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(O)C1CCC1 813524505 582974356 /nfs/dbraw/zinc/97/43/56/582974356.db2.gz CSHYGIUPDPASPY-KCJUWKMLSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCN(C)C(=O)[C@@](C)(O)C1CCC1 813534011 582974368 /nfs/dbraw/zinc/97/43/68/582974368.db2.gz CYBFGRQNASKLPV-NSHDSACASA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)C(=O)c1nccn1CC 813534113 582974409 /nfs/dbraw/zinc/97/44/09/582974409.db2.gz IBPFVWPJJDSNMO-UHFFFAOYSA-N 0 0 191.234 0.608 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(O)C1CCC1 813502407 582974477 /nfs/dbraw/zinc/97/44/77/582974477.db2.gz RKZWVZJOUUVCIG-NSHDSACASA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCN(C)C(=O)[C@](C)(O)C1CCC1 813534010 582974512 /nfs/dbraw/zinc/97/45/12/582974512.db2.gz CYBFGRQNASKLPV-LLVKDONJSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCCCCNC(=O)[C@@H](O)C(C)C 813479496 582974515 /nfs/dbraw/zinc/97/45/15/582974515.db2.gz JFWBHDGUBHERMJ-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCCNC(=O)c1nccn1CC 813453775 582974555 /nfs/dbraw/zinc/97/45/55/582974555.db2.gz GVIZOHSFOFYBDS-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(O)C1CCC1 813524504 582974583 /nfs/dbraw/zinc/97/45/83/582974583.db2.gz CSHYGIUPDPASPY-GZMMTYOYSA-N 0 0 195.262 0.675 20 30 ACEDRN CN(CC#N)C(=O)[C@](C)(O)C1CCC1 813431108 582974602 /nfs/dbraw/zinc/97/46/02/582974602.db2.gz UDCFTDQEGPIWSF-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(O)C1CCC1 813524507 582974611 /nfs/dbraw/zinc/97/46/11/582974611.db2.gz CSHYGIUPDPASPY-LDYMZIIASA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCCNC(=O)[C@@](C)(O)C1CCC1 813454554 582974612 /nfs/dbraw/zinc/97/46/12/582974612.db2.gz SUBCGPNHPATEPD-NSHDSACASA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nccn1CC 813524691 582974649 /nfs/dbraw/zinc/97/46/49/582974649.db2.gz FOMGYUQLJYVAMU-MRVPVSSYSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H](O)C(C)C 813535982 582974653 /nfs/dbraw/zinc/97/46/53/582974653.db2.gz IOIMWTJAUYVZDU-UWVGGRQHSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCN(C)C(=O)c1cnccc1C#N 813534462 582974689 /nfs/dbraw/zinc/97/46/89/582974689.db2.gz VWJLYHOLCAHJBT-UHFFFAOYSA-N 0 0 199.213 0.658 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@](C)(O)C1CCC1 813425956 582974700 /nfs/dbraw/zinc/97/47/00/582974700.db2.gz WEDZOLXBWVBFQH-OIBJUYFYSA-N 0 0 196.250 0.566 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nccn1CC 813524692 582974727 /nfs/dbraw/zinc/97/47/27/582974727.db2.gz FOMGYUQLJYVAMU-QMMMGPOBSA-N 0 0 191.234 0.655 20 30 ACEDRN CN(CC#N)C(=O)[C@@](C)(O)C1CCC1 813431107 582974734 /nfs/dbraw/zinc/97/47/34/582974734.db2.gz UDCFTDQEGPIWSF-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN C#CCCNC(=O)[C@](C)(O)C1CCC1 813454553 582974739 /nfs/dbraw/zinc/97/47/39/582974739.db2.gz SUBCGPNHPATEPD-LLVKDONJSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)C(C)C)C1CC1 813518884 582974789 /nfs/dbraw/zinc/97/47/89/582974789.db2.gz JROHLBDJABFXGK-JTQLQIEISA-N 0 0 195.262 0.628 20 30 ACEDRN CC#CCNC(=O)[C@](C)(O)C1CCC1 813502406 582974874 /nfs/dbraw/zinc/97/48/74/582974874.db2.gz RKZWVZJOUUVCIG-LLVKDONJSA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnccc1C#N 813525233 582974918 /nfs/dbraw/zinc/97/49/18/582974918.db2.gz OWIQYLLKKGIAGM-MRVPVSSYSA-N 0 0 199.213 0.705 20 30 ACEDRN C[C@](O)(C(=O)NCCC#N)C1CCC1 813543786 582975131 /nfs/dbraw/zinc/97/51/31/582975131.db2.gz RNOYKFQUKVRLFS-SNVBAGLBSA-N 0 0 196.250 0.567 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](O)C(C)C)C(C)C 813558229 582975152 /nfs/dbraw/zinc/97/51/52/582975152.db2.gz JHHLLXOKNVRHJM-ZJUUUORDSA-N 0 0 197.278 0.777 20 30 ACEDRN CCn1ccnc1C(=O)NCCC#N 813543008 582975212 /nfs/dbraw/zinc/97/52/12/582975212.db2.gz HSKAGIYPHXYMLQ-UHFFFAOYSA-N 0 0 192.222 0.546 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](O)C(C)C)C(C)C 813558228 582975370 /nfs/dbraw/zinc/97/53/70/582975370.db2.gz JHHLLXOKNVRHJM-UWVGGRQHSA-N 0 0 197.278 0.777 20 30 ACEDRN C[C@@](O)(C(=O)NCCC#N)C1CCC1 813543784 582975427 /nfs/dbraw/zinc/97/54/27/582975427.db2.gz RNOYKFQUKVRLFS-JTQLQIEISA-N 0 0 196.250 0.567 20 30 ACEDRN COC/C=C/C(=O)NCC(C)(C)C#N 813648095 582975429 /nfs/dbraw/zinc/97/54/29/582975429.db2.gz XVNZQKZOHZJAGH-SNAWJCMRSA-N 0 0 196.250 0.855 20 30 ACEDRN C#CCCCNC(=O)NC[C@@H](O)CC 813663106 582975461 /nfs/dbraw/zinc/97/54/61/582975461.db2.gz QPLIKERTZULNHF-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)NCC(C)(C)COC 813560227 582975524 /nfs/dbraw/zinc/97/55/24/582975524.db2.gz WMXSUCMIPCBQCX-UHFFFAOYSA-N 0 0 198.266 0.591 20 30 ACEDRN COC/C=C\C(=O)NCC(C)(C)C#N 813648094 582975527 /nfs/dbraw/zinc/97/55/27/582975527.db2.gz XVNZQKZOHZJAGH-PLNGDYQASA-N 0 0 196.250 0.855 20 30 ACEDRN CCn1ncn(N=CC(C)(C)C)c1=O 814234565 582975665 /nfs/dbraw/zinc/97/56/65/582975665.db2.gz PIXWPSAKNPKTAQ-UHFFFAOYSA-N 0 0 196.254 0.945 20 30 ACEDRN COCCON=Cc1cn(C)[nH]c1=O 814223770 582975780 /nfs/dbraw/zinc/97/57/80/582975780.db2.gz PDNSNFSGNBARGZ-UHFFFAOYSA-N 0 0 199.210 0.123 20 30 ACEDRN CCCCNN=Cc1cn(C)[nH]c1=O 814219442 582975795 /nfs/dbraw/zinc/97/57/95/582975795.db2.gz YIBXCRYGGSIEDO-UHFFFAOYSA-N 0 0 196.254 0.849 20 30 ACEDRN C#CCC(C)(C)C(=O)NC[C@@H](O)CC 814160215 582975965 /nfs/dbraw/zinc/97/59/65/582975965.db2.gz QFOVVXMKIGKMHT-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CC[C@@H](C)C=Nn1cnn(CC)c1=O 814235721 582976020 /nfs/dbraw/zinc/97/60/20/582976020.db2.gz XJYQKBVNAOTKKY-MRVPVSSYSA-N 0 0 196.254 0.945 20 30 ACEDRN CC[C@@H](C)NN=Cc1cn(C)[nH]c1=O 814227294 582976144 /nfs/dbraw/zinc/97/61/44/582976144.db2.gz FSRZYPCFDRYILK-SSDOTTSWSA-N 0 0 196.254 0.848 20 30 ACEDRN CC(C)CNN=Cc1cn(C)[nH]c1=O 814225816 582976174 /nfs/dbraw/zinc/97/61/74/582976174.db2.gz KWBFLORIOYBCQJ-UHFFFAOYSA-N 0 0 196.254 0.705 20 30 ACEDRN CC[C@H](C)NN=Cc1cn(C)[nH]c1=O 814227295 582976184 /nfs/dbraw/zinc/97/61/84/582976184.db2.gz FSRZYPCFDRYILK-ZETCQYMHSA-N 0 0 196.254 0.848 20 30 ACEDRN CC[C@H](C)C=Nn1cnn(CC)c1=O 814235722 582976372 /nfs/dbraw/zinc/97/63/72/582976372.db2.gz XJYQKBVNAOTKKY-QMMMGPOBSA-N 0 0 196.254 0.945 20 30 ACEDRN Cn1cc(C=NOCCC2CC2)nn1 814246340 582976733 /nfs/dbraw/zinc/97/67/33/582976733.db2.gz ISGVBFBXGKJGAM-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C#CCNC(=O)c1oc(CC)nc1C 814252290 582976795 /nfs/dbraw/zinc/97/67/95/582976795.db2.gz NCGNIJDBBHHTFE-UHFFFAOYSA-N 0 0 192.218 0.908 20 30 ACEDRN C#CCCNC(=O)N1CCO[C@@H]2C[C@@H]21 814301524 582977173 /nfs/dbraw/zinc/97/71/73/582977173.db2.gz WBKWPTQFZCJRCJ-DTWKUNHWSA-N 0 0 194.234 0.192 20 30 ACEDRN C#CCNC(=O)COc1ccncc1 814266113 582977221 /nfs/dbraw/zinc/97/72/21/582977221.db2.gz WJWUFQCHCIPWJX-UHFFFAOYSA-N 0 0 190.202 0.210 20 30 ACEDRN Cn1cc(C=NOCC2CC2)c(=O)[nH]1 814244427 582977227 /nfs/dbraw/zinc/97/72/27/582977227.db2.gz SMVBGTYMBIPEFM-UHFFFAOYSA-N 0 0 195.222 0.886 20 30 ACEDRN C#CCCNC(=O)N1CCO[C@H]2C[C@H]21 814301523 582977239 /nfs/dbraw/zinc/97/72/39/582977239.db2.gz WBKWPTQFZCJRCJ-BDAKNGLRSA-N 0 0 194.234 0.192 20 30 ACEDRN O=c1nc(C=NO)ccn1C1CCC1 814264776 582977258 /nfs/dbraw/zinc/97/72/58/582977258.db2.gz HARFDWUIBBFISV-UHFFFAOYSA-N 0 0 193.206 0.776 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](C)C(=O)C1CC1 814546373 582977640 /nfs/dbraw/zinc/97/76/40/582977640.db2.gz AYGIVLYPJZVGPZ-SVRRBLITSA-N 0 0 198.218 0.444 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCO[C@H](C)C#N 814544945 582977721 /nfs/dbraw/zinc/97/77/21/582977721.db2.gz KXHYCJLRXFEHRT-HTQZYQBOSA-N 0 0 199.206 0.005 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1ncccn1 814550036 582977739 /nfs/dbraw/zinc/97/77/39/582977739.db2.gz IYBLNJJSCWVWOB-SSDOTTSWSA-N 0 0 194.190 0.067 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1cnn(C)c1 814544591 582977747 /nfs/dbraw/zinc/97/77/47/582977747.db2.gz MVPMVBGYLKGEGA-MRVPVSSYSA-N 0 0 196.206 0.010 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1cccnc1 814545621 582977841 /nfs/dbraw/zinc/97/78/41/582977841.db2.gz VGUZZQVMMRTBFQ-SECBINFHSA-N 0 0 193.202 0.672 20 30 ACEDRN C=C[C@H](O)C(=O)OCCO[C@H](C)C#N 814544947 582977866 /nfs/dbraw/zinc/97/78/66/582977866.db2.gz KXHYCJLRXFEHRT-SFYZADRCSA-N 0 0 199.206 0.005 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](C)C(=O)C1CC1 814546371 582977890 /nfs/dbraw/zinc/97/78/90/582977890.db2.gz AYGIVLYPJZVGPZ-HTRCEHHLSA-N 0 0 198.218 0.444 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1cccnc1 814545622 582977895 /nfs/dbraw/zinc/97/78/95/582977895.db2.gz VGUZZQVMMRTBFQ-VIFPVBQESA-N 0 0 193.202 0.672 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC[C@@H](OC)C1 814373427 582977926 /nfs/dbraw/zinc/97/79/26/582977926.db2.gz OYJIJCXOLOSKFM-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1ncccn1 814550039 582977965 /nfs/dbraw/zinc/97/79/65/582977965.db2.gz IYBLNJJSCWVWOB-ZETCQYMHSA-N 0 0 194.190 0.067 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1cc(C)no1 814543303 582978022 /nfs/dbraw/zinc/97/80/22/582978022.db2.gz FBCVSICTCJRTDM-MRVPVSSYSA-N 0 0 197.190 0.573 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1ccccn1 814550640 582978064 /nfs/dbraw/zinc/97/80/64/582978064.db2.gz VFGSJHARTULOPU-SECBINFHSA-N 0 0 193.202 0.672 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1cc(C)no1 814543341 582978078 /nfs/dbraw/zinc/97/80/78/582978078.db2.gz FBCVSICTCJRTDM-QMMMGPOBSA-N 0 0 197.190 0.573 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H]1CCCCC1=O 814541054 582978091 /nfs/dbraw/zinc/97/80/91/582978091.db2.gz KDVBSEQMGSWAOS-IONNQARKSA-N 0 0 198.218 0.588 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H]1CCCCC1=O 814541053 582978162 /nfs/dbraw/zinc/97/81/62/582978162.db2.gz KDVBSEQMGSWAOS-CBAPKCEASA-N 0 0 198.218 0.588 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](C)C(=O)C1CC1 814546374 582978173 /nfs/dbraw/zinc/97/81/73/582978173.db2.gz AYGIVLYPJZVGPZ-XPUUQOCRSA-N 0 0 198.218 0.444 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=O)CC1CC1 814550964 582978189 /nfs/dbraw/zinc/97/81/89/582978189.db2.gz XHWBPDOZBRUBJD-SECBINFHSA-N 0 0 198.218 0.446 20 30 ACEDRN C=C[C@H](O)C(=O)OCCO[C@@H](C)C#N 814544948 582978209 /nfs/dbraw/zinc/97/82/09/582978209.db2.gz KXHYCJLRXFEHRT-YUMQZZPRSA-N 0 0 199.206 0.005 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1cnn(C)c1 814544593 582978213 /nfs/dbraw/zinc/97/82/13/582978213.db2.gz MVPMVBGYLKGEGA-QMMMGPOBSA-N 0 0 196.206 0.010 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H]1CCCCC1=O 814541052 582978216 /nfs/dbraw/zinc/97/82/16/582978216.db2.gz KDVBSEQMGSWAOS-APPZFPTMSA-N 0 0 198.218 0.588 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=O)CC1CC1 814550965 582978224 /nfs/dbraw/zinc/97/82/24/582978224.db2.gz XHWBPDOZBRUBJD-VIFPVBQESA-N 0 0 198.218 0.446 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC[C@H](OC)C1 814373426 582978226 /nfs/dbraw/zinc/97/82/26/582978226.db2.gz OYJIJCXOLOSKFM-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1ccncc1 814543539 582978256 /nfs/dbraw/zinc/97/82/56/582978256.db2.gz FUMNQOCRPFBLPR-SECBINFHSA-N 0 0 193.202 0.672 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1ccnn1C 814543465 582978261 /nfs/dbraw/zinc/97/82/61/582978261.db2.gz FTNKQJYHADKBNQ-MRVPVSSYSA-N 0 0 196.206 0.010 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC[C@@H](OC)C1 814373425 582978264 /nfs/dbraw/zinc/97/82/64/582978264.db2.gz OYJIJCXOLOSKFM-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1ccncc1 814543540 582978271 /nfs/dbraw/zinc/97/82/71/582978271.db2.gz FUMNQOCRPFBLPR-VIFPVBQESA-N 0 0 193.202 0.672 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC[C@H](OC)C1 814373428 582978275 /nfs/dbraw/zinc/97/82/75/582978275.db2.gz OYJIJCXOLOSKFM-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1ccnn1C 814543538 582978277 /nfs/dbraw/zinc/97/82/77/582978277.db2.gz FTNKQJYHADKBNQ-QMMMGPOBSA-N 0 0 196.206 0.010 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H]1CCCCC1=O 814541055 582978285 /nfs/dbraw/zinc/97/82/85/582978285.db2.gz KDVBSEQMGSWAOS-VXNVDRBHSA-N 0 0 198.218 0.588 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCO[C@@H](C)C#N 814544946 582978291 /nfs/dbraw/zinc/97/82/91/582978291.db2.gz KXHYCJLRXFEHRT-JGVFFNPUSA-N 0 0 199.206 0.005 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=O)C1(C)CC1 814547242 582978305 /nfs/dbraw/zinc/97/83/05/582978305.db2.gz VSTZGNNYUWWDRY-SSDOTTSWSA-N 0 0 198.218 0.446 20 30 ACEDRN C#CCCOC(=O)c1cccc(=O)[nH]1 814474129 582978338 /nfs/dbraw/zinc/97/83/38/582978338.db2.gz VSZFZPBMDWCNOY-UHFFFAOYSA-N 0 0 191.186 0.967 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](C)C(=O)C1CC1 814546372 582978346 /nfs/dbraw/zinc/97/83/46/582978346.db2.gz AYGIVLYPJZVGPZ-POYBYMJQSA-N 0 0 198.218 0.444 20 30 ACEDRN COCc1ccc(C=NNCCO)o1 814942888 582981553 /nfs/dbraw/zinc/98/15/53/582981553.db2.gz XXMXGKPNJUBDMC-UHFFFAOYSA-N 0 0 198.222 0.342 20 30 ACEDRN CN(CC1OCCO1)CC(C)(C)C#N 814669891 582978675 /nfs/dbraw/zinc/97/86/75/582978675.db2.gz XUAFEONBHOZRPM-UHFFFAOYSA-N 0 0 198.266 0.841 20 30 ACEDRN CC(Cn1cccn1)=Nn1cnnc1 814683274 582978688 /nfs/dbraw/zinc/97/86/88/582978688.db2.gz WEMLUZFYIOBKNU-UHFFFAOYSA-N 0 0 190.210 0.399 20 30 ACEDRN CC1(CN=Nc2ncccn2)COC1 814797708 582978729 /nfs/dbraw/zinc/97/87/29/582978729.db2.gz SQFNRNCSMJAMGC-UHFFFAOYSA-N 0 0 192.222 0.911 20 30 ACEDRN Cn1ccc(C=NN2CCOCC2)n1 814696262 582978768 /nfs/dbraw/zinc/97/87/68/582978768.db2.gz KLJIQSUXTNFFFG-UHFFFAOYSA-N 0 0 194.238 0.086 20 30 ACEDRN C(=NN1CCOCC1)[C@@H]1CCCOC1 814696354 582978781 /nfs/dbraw/zinc/97/87/81/582978781.db2.gz MJGSKJDJLIFTTL-JTQLQIEISA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCNC(=O)c1ncoc1C1CC1 814779958 582978787 /nfs/dbraw/zinc/97/87/87/582978787.db2.gz WKLDDZLDCLNJPG-UHFFFAOYSA-N 0 0 190.202 0.915 20 30 ACEDRN CC(=NN1CCOCC1)c1cc[nH]n1 814696851 582978849 /nfs/dbraw/zinc/97/88/49/582978849.db2.gz XQOFYMLUZPSNBM-UHFFFAOYSA-N 0 0 194.238 0.466 20 30 ACEDRN C#CCOCn1cnc(C#N)c1C#N 814757937 582978920 /nfs/dbraw/zinc/97/89/20/582978920.db2.gz WGCANAMAJAUYCX-UHFFFAOYSA-N 0 0 186.174 0.234 20 30 ACEDRN C#CCOCn1c([N+](=O)[O-])cnc1C 814744698 582978923 /nfs/dbraw/zinc/97/89/23/582978923.db2.gz PDMARKJMNBGZLS-UHFFFAOYSA-N 0 0 195.178 0.707 20 30 ACEDRN CN1CCN(N=CC2(C)COC2)CC1 814685815 582978926 /nfs/dbraw/zinc/97/89/26/582978926.db2.gz PQKOUQWPJKJVDD-UHFFFAOYSA-N 0 0 197.282 0.256 20 30 ACEDRN C=CCOCCOc1cccc[n+]1[O-] 814755942 582978946 /nfs/dbraw/zinc/97/89/46/582978946.db2.gz LNZWHPKILYYNGU-UHFFFAOYSA-N 0 0 195.218 0.901 20 30 ACEDRN NC(=[NH2+])NN=C1COc2ccccc21 814796682 582978963 /nfs/dbraw/zinc/97/89/63/582978963.db2.gz LISDISAUZXBBSS-UHFFFAOYSA-N 0 0 190.206 0.266 20 30 ACEDRN COCCC(C)=NN1CCN(C)CC1 814686254 582979036 /nfs/dbraw/zinc/97/90/36/582979036.db2.gz XGBJFGOKQGCDHB-UHFFFAOYSA-N 0 0 199.298 0.646 20 30 ACEDRN C(=NN1CCOCC1)[C@H]1CCCOC1 814696355 582979076 /nfs/dbraw/zinc/97/90/76/582979076.db2.gz MJGSKJDJLIFTTL-SNVBAGLBSA-N 0 0 198.266 0.731 20 30 ACEDRN C=CCNC(=O)c1nn(CC)nc1C 814697332 582979274 /nfs/dbraw/zinc/97/92/74/582979274.db2.gz JMSBGWQINYQYOB-UHFFFAOYSA-N 0 0 194.238 0.522 20 30 ACEDRN Cc1c[nH]nc1C=NN1CCOCC1 814696740 582979317 /nfs/dbraw/zinc/97/93/17/582979317.db2.gz UVCCIEWMTXXEOO-UHFFFAOYSA-N 0 0 194.238 0.384 20 30 ACEDRN CCc1nn(C)c(OC)c1C=NOC 814795873 582979337 /nfs/dbraw/zinc/97/93/37/582979337.db2.gz NGCMWXNZPOYTLY-UHFFFAOYSA-N 0 0 197.238 0.971 20 30 ACEDRN CON=Cc1ccc(C(=O)OC)n1C 814796131 582979358 /nfs/dbraw/zinc/97/93/58/582979358.db2.gz UQKFTYUNMCNMTG-UHFFFAOYSA-N 0 0 196.206 0.792 20 30 ACEDRN Cc1cc(C)nc(N=NC2COC2)n1 814681350 582979377 /nfs/dbraw/zinc/97/93/77/582979377.db2.gz HPKNVNXDMADUJN-UHFFFAOYSA-N 0 0 192.222 0.892 20 30 ACEDRN Cc1cc(=O)nc(NN=C2COC2)[nH]1 814681712 582979405 /nfs/dbraw/zinc/97/94/05/582979405.db2.gz YVKPOOHEGWYLSV-UHFFFAOYSA-N 0 0 194.194 0.289 20 30 ACEDRN CC1(CN=Nc2cnccn2)COC1 814797449 582979422 /nfs/dbraw/zinc/97/94/22/582979422.db2.gz OKAOLYUPHMSVOC-UHFFFAOYSA-N 0 0 192.222 0.911 20 30 ACEDRN COc1ccnc(N=NC2COC2)n1 814799291 582979426 /nfs/dbraw/zinc/97/94/26/582979426.db2.gz ZWTZIAIFEIHOPR-UHFFFAOYSA-N 0 0 194.194 0.283 20 30 ACEDRN C#CCNC(=O)c1ncc(C#N)cc1C 814779606 582979437 /nfs/dbraw/zinc/97/94/37/582979437.db2.gz PPZRHEISABQBOF-UHFFFAOYSA-N 0 0 199.213 0.625 20 30 ACEDRN Cc1cccc(C=NNC(N)=[NH2+])c1O 814796907 582979456 /nfs/dbraw/zinc/97/94/56/582979456.db2.gz WASQAJWEAOMJFG-UHFFFAOYSA-N 0 0 192.222 0.518 20 30 ACEDRN C=CCOCCn1nnnc1C(C)C 814745222 582979462 /nfs/dbraw/zinc/97/94/62/582979462.db2.gz MYEZWWKLIJYNNJ-UHFFFAOYSA-N 0 0 196.254 0.999 20 30 ACEDRN Cc1c[nH]nc1C=NNC[C@@H](C)C#N 814881206 582979636 /nfs/dbraw/zinc/97/96/36/582979636.db2.gz LJFBAQCMBPETCZ-ZETCQYMHSA-N 0 0 191.238 0.801 20 30 ACEDRN Cn1ncc(C=NOCCC2CC2)n1 814940966 582980719 /nfs/dbraw/zinc/98/07/19/582980719.db2.gz JLTSSPLZLYSEHC-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN CC(=NNC[C@@H](C)C#N)c1cc[nH]n1 814880951 582979723 /nfs/dbraw/zinc/97/97/23/582979723.db2.gz GSBIPMXUDIVQJG-ZETCQYMHSA-N 0 0 191.238 0.883 20 30 ACEDRN Cc1nc(C#N)c(N=NC2COC2)o1 814813988 582979794 /nfs/dbraw/zinc/97/97/94/582979794.db2.gz RQKRJEPTWSLCFD-UHFFFAOYSA-N 0 0 192.178 0.653 20 30 ACEDRN C[C@@H](C#N)CN=NC1COCCOC1 814881028 582979826 /nfs/dbraw/zinc/97/98/26/582979826.db2.gz IMXZQFLYRHUIGK-QMMMGPOBSA-N 0 0 197.238 0.138 20 30 ACEDRN C1CCC(NN=C2COCCOC2)C1 814832570 582979835 /nfs/dbraw/zinc/97/98/35/582979835.db2.gz IGKHQCOFOLYTKG-UHFFFAOYSA-N 0 0 198.266 0.921 20 30 ACEDRN CC1(CN=Nc2cccnn2)COC1 814852863 582979907 /nfs/dbraw/zinc/97/99/07/582979907.db2.gz RPKBWJAEUIXWMQ-UHFFFAOYSA-N 0 0 192.222 0.911 20 30 ACEDRN CCCCNN=C(C)c1cnnn1C 814806224 582979914 /nfs/dbraw/zinc/97/99/14/582979914.db2.gz YMEQWVVECYOCPO-UHFFFAOYSA-N 0 0 195.270 0.929 20 30 ACEDRN C[C@H](C#N)CNN=C1COCCOC1 814881025 582979941 /nfs/dbraw/zinc/97/99/41/582979941.db2.gz IMXZQFLYRHUIGK-MRVPVSSYSA-N 0 0 197.238 0.138 20 30 ACEDRN CCc1nocc1C=NN[C@H](C)CO 814867119 582979947 /nfs/dbraw/zinc/97/99/47/582979947.db2.gz QTTCWEOGCXZGAF-SSDOTTSWSA-N 0 0 197.238 0.541 20 30 ACEDRN Cc1c[nH]nc1C=NNC[C@H](C)C#N 814881205 582979954 /nfs/dbraw/zinc/97/99/54/582979954.db2.gz LJFBAQCMBPETCZ-SSDOTTSWSA-N 0 0 191.238 0.801 20 30 ACEDRN Cc1cc(N=NC2COC2)nc(C)n1 814807164 582979982 /nfs/dbraw/zinc/97/99/82/582979982.db2.gz ILNKWEMKQOGAHS-UHFFFAOYSA-N 0 0 192.222 0.892 20 30 ACEDRN CCc1nocc1C=NNCCCO 814839452 582979986 /nfs/dbraw/zinc/97/99/86/582979986.db2.gz OTXLFEJWMCRBFJ-UHFFFAOYSA-N 0 0 197.238 0.543 20 30 ACEDRN C[C@H](C#N)CNN=Cc1ccn(C)n1 814881820 582979996 /nfs/dbraw/zinc/97/99/96/582979996.db2.gz YQDLXYCJJJGHGA-MRVPVSSYSA-N 0 0 191.238 0.503 20 30 ACEDRN CC(=NNCC(C)C)c1cnnn1C 814891941 582980001 /nfs/dbraw/zinc/98/00/01/582980001.db2.gz FIAVVWTXNPVZQT-UHFFFAOYSA-N 0 0 195.270 0.785 20 30 ACEDRN CC(Cn1cccn1)=NNCCCO 814839058 582980011 /nfs/dbraw/zinc/98/00/11/582980011.db2.gz FMUCEGDEZWKLJG-UHFFFAOYSA-N 0 0 196.254 0.231 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1c[nH]nc1C 814864486 582980012 /nfs/dbraw/zinc/98/00/12/582980012.db2.gz BJULTPLLESYRAZ-LURJTMIESA-N 0 0 196.254 0.413 20 30 ACEDRN CC(=NNC[C@H](C)C#N)c1cc[nH]n1 814880950 582980019 /nfs/dbraw/zinc/98/00/19/582980019.db2.gz GSBIPMXUDIVQJG-SSDOTTSWSA-N 0 0 191.238 0.883 20 30 ACEDRN COCCON=C(C)c1cnnn1C 814865109 582980025 /nfs/dbraw/zinc/98/00/25/582980025.db2.gz PXPUWRGCYLJPGK-UHFFFAOYSA-N 0 0 198.226 0.202 20 30 ACEDRN CC(=NNCCCO)c1c[nH]nc1C 814839827 582980095 /nfs/dbraw/zinc/98/00/95/582980095.db2.gz XQAYESYZHGBWDO-UHFFFAOYSA-N 0 0 196.254 0.414 20 30 ACEDRN CCc1nocc1C=NN[C@@H](C)CO 814867120 582980158 /nfs/dbraw/zinc/98/01/58/582980158.db2.gz QTTCWEOGCXZGAF-ZETCQYMHSA-N 0 0 197.238 0.541 20 30 ACEDRN CC1(CN=NC2CCOCC2)COC1 814868835 582980196 /nfs/dbraw/zinc/98/01/96/582980196.db2.gz KVUATPXNBQTZKQ-UHFFFAOYSA-N 0 0 198.266 0.777 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1ccn(C)n1 814881821 582980216 /nfs/dbraw/zinc/98/02/16/582980216.db2.gz YQDLXYCJJJGHGA-QMMMGPOBSA-N 0 0 191.238 0.503 20 30 ACEDRN CC(=NN[C@H](C)CO)c1c[nH]nc1C 814864493 582980241 /nfs/dbraw/zinc/98/02/41/582980241.db2.gz BJULTPLLESYRAZ-ZCFIWIBFSA-N 0 0 196.254 0.413 20 30 ACEDRN CC1(C)OCCC1N=Nc1nc[nH]n1 814931832 582980488 /nfs/dbraw/zinc/98/04/88/582980488.db2.gz GVHLLWODRCOWOU-UHFFFAOYSA-N 0 0 195.226 0.772 20 30 ACEDRN CC[C@@H](O)CNN=C(C)c1cc[nH]n1 814934627 582980493 /nfs/dbraw/zinc/98/04/93/582980493.db2.gz BWOLAOLTWMZOSK-MRVPVSSYSA-N 0 0 196.254 0.494 20 30 ACEDRN COCCCNN=C(C)c1cc[nH]n1 814920604 582980500 /nfs/dbraw/zinc/98/05/00/582980500.db2.gz RFQRSKDNKMNYTI-UHFFFAOYSA-N 0 0 196.254 0.760 20 30 ACEDRN COCCCON=Cc1ccn(C)n1 814931557 582980534 /nfs/dbraw/zinc/98/05/34/582980534.db2.gz JZIHKPYYIHKYCY-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN Cc1c[nH]nc1C=NN[C@H]1CCOC1 814917667 582980561 /nfs/dbraw/zinc/98/05/61/582980561.db2.gz OICMEJUYQKDRIN-QMMMGPOBSA-N 0 0 194.238 0.431 20 30 ACEDRN CC[C@H](O)CNN=C(C)c1cc[nH]n1 814934630 582980588 /nfs/dbraw/zinc/98/05/88/582980588.db2.gz BWOLAOLTWMZOSK-QMMMGPOBSA-N 0 0 196.254 0.494 20 30 ACEDRN COCCCNN=Cc1n[nH]cc1C 814919375 582980591 /nfs/dbraw/zinc/98/05/91/582980591.db2.gz RNBMGIKLTUAODX-UHFFFAOYSA-N 0 0 196.254 0.678 20 30 ACEDRN Cc1cn[nH]c1C=NNc1nnc[nH]1 814931957 582980698 /nfs/dbraw/zinc/98/06/98/582980698.db2.gz IJMGSGRSDNIGJL-UHFFFAOYSA-N 0 0 191.198 0.282 20 30 ACEDRN COCCCNN=Cc1ccn(C)n1 814919351 582980707 /nfs/dbraw/zinc/98/07/07/582980707.db2.gz RCQKKYCMMFMODK-UHFFFAOYSA-N 0 0 196.254 0.380 20 30 ACEDRN Cc1c[nH]nc1C=NN[C@@H]1CCOC1 814917666 582980759 /nfs/dbraw/zinc/98/07/59/582980759.db2.gz OICMEJUYQKDRIN-MRVPVSSYSA-N 0 0 194.238 0.431 20 30 ACEDRN CC1(C)OCCC1=NN[C@@H]1CCOC1 814917434 582980763 /nfs/dbraw/zinc/98/07/63/582980763.db2.gz KVMXTWSFOSPGFW-MRVPVSSYSA-N 0 0 198.266 0.920 20 30 ACEDRN COCCN(C)N=Cc1n[nH]cc1C 814926514 582980796 /nfs/dbraw/zinc/98/07/96/582980796.db2.gz ULIUWNYVHJCCKP-UHFFFAOYSA-N 0 0 196.254 0.630 20 30 ACEDRN CC[C@H](O)CNN=Cc1ccn(C)n1 814932885 582980815 /nfs/dbraw/zinc/98/08/15/582980815.db2.gz WETJKFVGNSZWBX-VIFPVBQESA-N 0 0 196.254 0.115 20 30 ACEDRN CC(=NN[C@@H]1CCOC1)c1cc[nH]n1 814919368 582980829 /nfs/dbraw/zinc/98/08/29/582980829.db2.gz KHLPILNIWKDSNZ-MRVPVSSYSA-N 0 0 194.238 0.512 20 30 ACEDRN CC(=NN[C@H]1CCOC1)c1cc[nH]n1 814919373 582980928 /nfs/dbraw/zinc/98/09/28/582980928.db2.gz KHLPILNIWKDSNZ-QMMMGPOBSA-N 0 0 194.238 0.512 20 30 ACEDRN Cn1ccc(C=NN[C@H]2CCOC2)n1 814917897 582980933 /nfs/dbraw/zinc/98/09/33/582980933.db2.gz VPMUXESQIKJCKF-VIFPVBQESA-N 0 0 194.238 0.133 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ccn(C)n1 814932884 582981085 /nfs/dbraw/zinc/98/10/85/582981085.db2.gz WETJKFVGNSZWBX-SECBINFHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC1(C)OCCC1=NN[C@H]1CCOC1 814917435 582980973 /nfs/dbraw/zinc/98/09/73/582980973.db2.gz KVMXTWSFOSPGFW-QMMMGPOBSA-N 0 0 198.266 0.920 20 30 ACEDRN CC(=NNc1nnc[nH]1)c1ccn[nH]1 814931886 582980980 /nfs/dbraw/zinc/98/09/80/582980980.db2.gz HSMSFYBWURBMFQ-UHFFFAOYSA-N 0 0 191.198 0.364 20 30 ACEDRN COCCN(C)N=C(C)c1cc[nH]n1 814925840 582981031 /nfs/dbraw/zinc/98/10/31/582981031.db2.gz BIOKAIDLAFONCM-UHFFFAOYSA-N 0 0 196.254 0.712 20 30 ACEDRN Cn1ccc(C=NN[C@@H]2CCOC2)n1 814917896 582981052 /nfs/dbraw/zinc/98/10/52/582981052.db2.gz VPMUXESQIKJCKF-SECBINFHSA-N 0 0 194.238 0.133 20 30 ACEDRN CC[C@@H](O)CNN=Cc1n[nH]cc1C 814932751 582981089 /nfs/dbraw/zinc/98/10/89/582981089.db2.gz QVGIPXYLARXIOQ-MRVPVSSYSA-N 0 0 196.254 0.413 20 30 ACEDRN CC[C@H](O)CNN=Cc1n[nH]cc1C 814932752 582981131 /nfs/dbraw/zinc/98/11/31/582981131.db2.gz QVGIPXYLARXIOQ-QMMMGPOBSA-N 0 0 196.254 0.413 20 30 ACEDRN CC(=NOCC1CC1)c1cnnn1C 814941032 582981133 /nfs/dbraw/zinc/98/11/33/582981133.db2.gz MBCQZQVBMZCJRG-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN Cc1ccc(O)c(C=NNCCO)c1 814943973 582981291 /nfs/dbraw/zinc/98/12/91/582981291.db2.gz PDBBSIMFLOBTPU-UHFFFAOYSA-N 0 0 194.234 0.616 20 30 ACEDRN CC(Cn1cccn1)=NNC[C@@H](C)O 814960871 582981306 /nfs/dbraw/zinc/98/13/06/582981306.db2.gz WAUNYECKXZKNJX-SECBINFHSA-N 0 0 196.254 0.229 20 30 ACEDRN C[C@H](O)CNN=Cc1cccc(O)c1 814961595 582981330 /nfs/dbraw/zinc/98/13/30/582981330.db2.gz NGSZNSSZRXQANB-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN CC(=NNC[C@H](C)O)c1ccnn1C 814962669 582981336 /nfs/dbraw/zinc/98/13/36/582981336.db2.gz QCUWXDBWVSVYRD-ZETCQYMHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1c[nH]nc1C 814964842 582981386 /nfs/dbraw/zinc/98/13/86/582981386.db2.gz FNUKVFGEOOLCMN-ZCFIWIBFSA-N 0 0 196.254 0.413 20 30 ACEDRN Cc1cccnc1C=NNC[C@@H](C)O 814960011 582981405 /nfs/dbraw/zinc/98/14/05/582981405.db2.gz NKJHMOJAJKMUTA-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN Cc1ccncc1C=NNC[C@@H](C)O 814962488 582981415 /nfs/dbraw/zinc/98/14/15/582981415.db2.gz LRAPAYRCXZOENL-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN CC(Cn1cccn1)=NNC[C@H](C)O 814960872 582981490 /nfs/dbraw/zinc/98/14/90/582981490.db2.gz WAUNYECKXZKNJX-VIFPVBQESA-N 0 0 196.254 0.229 20 30 ACEDRN CC(=NNCCO)c1cncc(F)c1 814942945 582981514 /nfs/dbraw/zinc/98/15/14/582981514.db2.gz ASVCQPXZGFJQAY-UHFFFAOYSA-N 0 0 197.213 0.527 20 30 ACEDRN COc1ccc(C=NNCCO)cn1 814943262 582981533 /nfs/dbraw/zinc/98/15/33/582981533.db2.gz BIZRDIZVDHGHLH-UHFFFAOYSA-N 0 0 195.222 0.006 20 30 ACEDRN C[C@@H](O)CNN=C1CCn2cccc21 814959691 582981556 /nfs/dbraw/zinc/98/15/56/582981556.db2.gz KTHLQQGXDOLMJX-MRVPVSSYSA-N 0 0 193.250 0.566 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cc(C)on1 814965073 582981564 /nfs/dbraw/zinc/98/15/64/582981564.db2.gz HHMHFFVFEDDAKY-LURJTMIESA-N 0 0 197.238 0.677 20 30 ACEDRN Cc1ccncc1C=NNC[C@H](C)O 814962489 582981568 /nfs/dbraw/zinc/98/15/68/582981568.db2.gz LRAPAYRCXZOENL-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN CC(=NNCCO)c1ccnc(F)c1 814943242 582981576 /nfs/dbraw/zinc/98/15/76/582981576.db2.gz AFFAPPVFLIHRKI-UHFFFAOYSA-N 0 0 197.213 0.527 20 30 ACEDRN C[C@H](O)CNN=C1CCn2cccc21 814959692 582981577 /nfs/dbraw/zinc/98/15/77/582981577.db2.gz KTHLQQGXDOLMJX-QMMMGPOBSA-N 0 0 193.250 0.566 20 30 ACEDRN OCCNN=C1COc2ccccc21 814943860 582981579 /nfs/dbraw/zinc/98/15/79/582981579.db2.gz LHKVZYJIEXXAQL-UHFFFAOYSA-N 0 0 192.218 0.365 20 30 ACEDRN CC(C)n1cc(C=NNCCO)cn1 814943572 582981581 /nfs/dbraw/zinc/98/15/81/582981581.db2.gz HAXCAIOTLNCIMY-UHFFFAOYSA-N 0 0 196.254 0.380 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cc(C)on1 814965074 582981588 /nfs/dbraw/zinc/98/15/88/582981588.db2.gz HHMHFFVFEDDAKY-ZCFIWIBFSA-N 0 0 197.238 0.677 20 30 ACEDRN CC(Cc1ccncc1)=NNCCO 814944775 582981589 /nfs/dbraw/zinc/98/15/89/582981589.db2.gz XGGHHQATHCCULY-UHFFFAOYSA-N 0 0 193.250 0.582 20 30 ACEDRN N#Cc1ccccc1C=NNCCO 814944337 582981596 /nfs/dbraw/zinc/98/15/96/582981596.db2.gz LWYNGRFNOIRQFW-UHFFFAOYSA-N 0 0 189.218 0.474 20 30 ACEDRN Cc1ncccc1C=NNC[C@H](C)O 814962216 582981597 /nfs/dbraw/zinc/98/15/97/582981597.db2.gz FCEFCLULFWSHME-QMMMGPOBSA-N 0 0 193.250 0.694 20 30 ACEDRN CCn1nccc1C=NNC[C@@H](C)O 814962051 582981600 /nfs/dbraw/zinc/98/16/00/582981600.db2.gz ZNAXWFSCQCVQQW-MRVPVSSYSA-N 0 0 196.254 0.207 20 30 ACEDRN Cc1ncccc1C=NNC[C@@H](C)O 814962215 582981614 /nfs/dbraw/zinc/98/16/14/582981614.db2.gz FCEFCLULFWSHME-MRVPVSSYSA-N 0 0 193.250 0.694 20 30 ACEDRN Cc1cnn(C)c1C=NNC[C@@H](C)O 814960274 582981621 /nfs/dbraw/zinc/98/16/21/582981621.db2.gz PSEBVVVKAFKPCS-MRVPVSSYSA-N 0 0 196.254 0.033 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cnn(C)c1 814962500 582981625 /nfs/dbraw/zinc/98/16/25/582981625.db2.gz LYCUVZJTVMIUIM-ZETCQYMHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC(=NNCCO)c1cn(C)nc1C 814943163 582981626 /nfs/dbraw/zinc/98/16/26/582981626.db2.gz HQMGXLNOGTVJJZ-UHFFFAOYSA-N 0 0 196.254 0.034 20 30 ACEDRN CCCn1cccc1C=NNCCO 814943631 582981632 /nfs/dbraw/zinc/98/16/32/582981632.db2.gz HUHNQPVFHVPBPN-UHFFFAOYSA-N 0 0 195.266 0.814 20 30 ACEDRN CCn1nccc1C=NNC[C@H](C)O 814962052 582981644 /nfs/dbraw/zinc/98/16/44/582981644.db2.gz ZNAXWFSCQCVQQW-QMMMGPOBSA-N 0 0 196.254 0.207 20 30 ACEDRN CC(=NNCCO)c1cc(C)n(C)n1 814942884 582981645 /nfs/dbraw/zinc/98/16/45/582981645.db2.gz XQCSZGJLDWIHAT-UHFFFAOYSA-N 0 0 196.254 0.034 20 30 ACEDRN C=Cn1cc(C=NNC[C@H](C)O)cn1 814962481 582981646 /nfs/dbraw/zinc/98/16/46/582981646.db2.gz LOQXUOIEJRSEDD-QMMMGPOBSA-N 0 0 194.238 0.288 20 30 ACEDRN Cc1cnn(C)c1C=NNC[C@H](C)O 814960275 582981650 /nfs/dbraw/zinc/98/16/50/582981650.db2.gz PSEBVVVKAFKPCS-QMMMGPOBSA-N 0 0 196.254 0.033 20 30 ACEDRN CCn1cc(C=NNC[C@@H](C)O)cn1 814962398 582981695 /nfs/dbraw/zinc/98/16/95/582981695.db2.gz JGXMBBUCOUORNP-MRVPVSSYSA-N 0 0 196.254 0.207 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cnoc1C 814963384 582981705 /nfs/dbraw/zinc/98/17/05/582981705.db2.gz JVNPYOYCHVBHPG-ZCFIWIBFSA-N 0 0 197.238 0.677 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cnn(C)c1 814962499 582981714 /nfs/dbraw/zinc/98/17/14/582981714.db2.gz LYCUVZJTVMIUIM-SSDOTTSWSA-N 0 0 196.254 0.115 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cnoc1C 814963383 582981721 /nfs/dbraw/zinc/98/17/21/582981721.db2.gz JVNPYOYCHVBHPG-LURJTMIESA-N 0 0 197.238 0.677 20 30 ACEDRN OCCNN=C1CCC12CCOCC2 814944822 582981744 /nfs/dbraw/zinc/98/17/44/582981744.db2.gz YYFJEXIAUUOPAX-UHFFFAOYSA-N 0 0 198.266 0.515 20 30 ACEDRN CC(=NNCCO)c1cnn(C)c1C 814943629 582981755 /nfs/dbraw/zinc/98/17/55/582981755.db2.gz HTLNWWXNEIVSQO-UHFFFAOYSA-N 0 0 196.254 0.034 20 30 ACEDRN COc1cccc(C=NNCCO)n1 814944126 582981769 /nfs/dbraw/zinc/98/17/69/582981769.db2.gz QZMUQQWHDVSJBX-UHFFFAOYSA-N 0 0 195.222 0.006 20 30 ACEDRN Cc1cccc(C=NNCCO)c1O 814943224 582981796 /nfs/dbraw/zinc/98/17/96/582981796.db2.gz LRDAOMJXHBQOPN-UHFFFAOYSA-N 0 0 194.234 0.616 20 30 ACEDRN CC(C)n1nccc1C=NNCCO 814942300 582981799 /nfs/dbraw/zinc/98/17/99/582981799.db2.gz SOHHXDJDYIPOGU-UHFFFAOYSA-N 0 0 196.254 0.380 20 30 ACEDRN CC(=NNCCO)c1cnccc1C 814944076 582981828 /nfs/dbraw/zinc/98/18/28/582981828.db2.gz PUQYDCKTWHABIY-UHFFFAOYSA-N 0 0 193.250 0.696 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cccnc1 814961068 582981852 /nfs/dbraw/zinc/98/18/52/582981852.db2.gz WYQQHFIEULDHOE-QMMMGPOBSA-N 0 0 193.250 0.776 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cccnc1 814961065 582981870 /nfs/dbraw/zinc/98/18/70/582981870.db2.gz WYQQHFIEULDHOE-MRVPVSSYSA-N 0 0 193.250 0.776 20 30 ACEDRN CC(=NNCCO)c1cc(C)nn1C 814943932 582981883 /nfs/dbraw/zinc/98/18/83/582981883.db2.gz OHZDGJMGBFDNSM-UHFFFAOYSA-N 0 0 196.254 0.034 20 30 ACEDRN C[C@@H](O)CNN=Cc1cccc(O)c1 814961594 582981887 /nfs/dbraw/zinc/98/18/87/582981887.db2.gz NGSZNSSZRXQANB-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN N#Cc1cccc(C=NNCCO)c1 814942802 582981911 /nfs/dbraw/zinc/98/19/11/582981911.db2.gz BRNFBTJTSDZVAE-UHFFFAOYSA-N 0 0 189.218 0.474 20 30 ACEDRN CC(=NNCCO)c1ccc(F)cn1 814942126 582981914 /nfs/dbraw/zinc/98/19/14/582981914.db2.gz KKCGTZYVWCWXJB-UHFFFAOYSA-N 0 0 197.213 0.527 20 30 ACEDRN CC(=NNCCO)c1nccnc1C 814942222 582981923 /nfs/dbraw/zinc/98/19/23/582981923.db2.gz OMVUHQYEFZEBAO-UHFFFAOYSA-N 0 0 194.238 0.091 20 30 ACEDRN Cc1cccnc1C=NNC[C@H](C)O 814960012 582981929 /nfs/dbraw/zinc/98/19/29/582981929.db2.gz NKJHMOJAJKMUTA-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN CCn1cc(C(C)=NNCCO)cn1 814944373 582981939 /nfs/dbraw/zinc/98/19/39/582981939.db2.gz MSVVXJOKIIXTFE-UHFFFAOYSA-N 0 0 196.254 0.209 20 30 ACEDRN CCn1cc(C=NNC[C@H](C)O)cn1 814962399 582981941 /nfs/dbraw/zinc/98/19/41/582981941.db2.gz JGXMBBUCOUORNP-QMMMGPOBSA-N 0 0 196.254 0.207 20 30 ACEDRN CC(=NNCCO)c1cncc(C)c1 814941950 582981954 /nfs/dbraw/zinc/98/19/54/582981954.db2.gz AFLSLVMIROPEQY-UHFFFAOYSA-N 0 0 193.250 0.696 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1ccnn1C 814962668 582981979 /nfs/dbraw/zinc/98/19/79/582981979.db2.gz QCUWXDBWVSVYRD-SSDOTTSWSA-N 0 0 196.254 0.115 20 30 ACEDRN C=Cn1cc(C=NNC[C@@H](C)O)cn1 814962480 582981993 /nfs/dbraw/zinc/98/19/93/582981993.db2.gz LOQXUOIEJRSEDD-MRVPVSSYSA-N 0 0 194.238 0.288 20 30 ACEDRN C[C@H](O)CNN=Cc1ccccc1O 814964064 582982234 /nfs/dbraw/zinc/98/22/34/582982234.db2.gz VBWNBARORKZDRR-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN Cn1nncc1N=NCc1ccc[nH]1 814983017 582982249 /nfs/dbraw/zinc/98/22/49/582982249.db2.gz YZSVREIZUNJFCF-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN Cc1noc(C)c1C=NNC[C@H](C)O 814963940 582982266 /nfs/dbraw/zinc/98/22/66/582982266.db2.gz TUSVKWUJJPACMA-LURJTMIESA-N 0 0 197.238 0.596 20 30 ACEDRN C#CC[N@H+](CC)CCOCCC#N 815058410 582982338 /nfs/dbraw/zinc/98/23/38/582982338.db2.gz BPTRIYHDVJNZRZ-UHFFFAOYSA-N 0 0 180.251 0.872 20 30 ACEDRN CO[C@@H](C)C(C)N=Nc1cnnn1C 814983964 582982350 /nfs/dbraw/zinc/98/23/50/582982350.db2.gz QWKKSIQIGKJQKO-ZETCQYMHSA-N 0 0 197.242 0.638 20 30 ACEDRN CCc1nocc1C=NNC[C@@H](C)O 814966542 582982415 /nfs/dbraw/zinc/98/24/15/582982415.db2.gz VPKBZGROCYTVJL-SSDOTTSWSA-N 0 0 197.238 0.541 20 30 ACEDRN CCC(COC)N=Nc1cnnn1C 814979272 582982421 /nfs/dbraw/zinc/98/24/21/582982421.db2.gz FDCIFOAVIZOXGH-UHFFFAOYSA-N 0 0 197.242 0.639 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccc(F)nc1 814963844 582982437 /nfs/dbraw/zinc/98/24/37/582982437.db2.gz RPSYHPMVUSNRBE-SSDOTTSWSA-N 0 0 197.213 0.525 20 30 ACEDRN C[C@H](O)CNN=Cc1ccc(F)nc1 814963852 582982473 /nfs/dbraw/zinc/98/24/73/582982473.db2.gz RPSYHPMVUSNRBE-ZETCQYMHSA-N 0 0 197.213 0.525 20 30 ACEDRN C#CCNC(=O)CC[N@@H+](CC)CC#C 815058524 582982494 /nfs/dbraw/zinc/98/24/94/582982494.db2.gz HDFONSIWPUBNCK-UHFFFAOYSA-N 0 0 192.262 0.081 20 30 ACEDRN C[C@H]1OCCC1N=Nc1cnnn1C 814982722 582982505 /nfs/dbraw/zinc/98/25/05/582982505.db2.gz MFUPZPTXLBLIPY-ZCFIWIBFSA-N 0 0 195.226 0.392 20 30 ACEDRN CCn1ccnc1C=NNC[C@H](C)O 814967050 582982507 /nfs/dbraw/zinc/98/25/07/582982507.db2.gz WHYSKZFARIYCMS-QMMMGPOBSA-N 0 0 196.254 0.207 20 30 ACEDRN C[C@@H]1OCCC1N=Nc1cnnn1C 814982721 582982515 /nfs/dbraw/zinc/98/25/15/582982515.db2.gz MFUPZPTXLBLIPY-LURJTMIESA-N 0 0 195.226 0.392 20 30 ACEDRN Cc1cc(C)c(C=NNC[C@H](C)O)[nH]1 814966589 582982557 /nfs/dbraw/zinc/98/25/57/582982557.db2.gz NUGSAYPFRMRFFL-VIFPVBQESA-N 0 0 195.266 0.936 20 30 ACEDRN CC(=NNC[C@H](C)O)c1c[nH]nc1C 814964841 582982573 /nfs/dbraw/zinc/98/25/73/582982573.db2.gz FNUKVFGEOOLCMN-LURJTMIESA-N 0 0 196.254 0.413 20 30 ACEDRN Cc1ccc(C=NNC[C@@H](C)O)cn1 814963340 582982646 /nfs/dbraw/zinc/98/26/46/582982646.db2.gz JADBMBBAGHCZJT-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1ccncc1 814964074 582982648 /nfs/dbraw/zinc/98/26/48/582982648.db2.gz VHUGMYYHBHYXQN-MRVPVSSYSA-N 0 0 193.250 0.776 20 30 ACEDRN CCC(=NNC[C@@H](C)O)c1cn[nH]c1 814963511 582982720 /nfs/dbraw/zinc/98/27/20/582982720.db2.gz LTJVBUHIGODTDC-SSDOTTSWSA-N 0 0 196.254 0.494 20 30 ACEDRN Cc1ccc(C=NNC[C@@H](C)O)nc1 814966571 582982724 /nfs/dbraw/zinc/98/27/24/582982724.db2.gz VYCHWUSEVBMOIR-SECBINFHSA-N 0 0 193.250 0.694 20 30 ACEDRN Cc1cc(C=NNC[C@H](C)O)c(C)[nH]1 814964101 582982738 /nfs/dbraw/zinc/98/27/38/582982738.db2.gz WGDMBJXMLFTRKO-QMMMGPOBSA-N 0 0 195.266 0.936 20 30 ACEDRN Cc1cc(C)c(C=NNC[C@@H](C)O)[nH]1 814966588 582982782 /nfs/dbraw/zinc/98/27/82/582982782.db2.gz NUGSAYPFRMRFFL-SECBINFHSA-N 0 0 195.266 0.936 20 30 ACEDRN CC(=NNC[C@H](C)O)c1ccncc1 814964075 582982792 /nfs/dbraw/zinc/98/27/92/582982792.db2.gz VHUGMYYHBHYXQN-QMMMGPOBSA-N 0 0 193.250 0.776 20 30 ACEDRN Cc1ccc(C=NNC[C@H](C)O)cn1 814963342 582982794 /nfs/dbraw/zinc/98/27/94/582982794.db2.gz JADBMBBAGHCZJT-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN Cn1nncc1N=NCc1cc[nH]c1 814979935 582982819 /nfs/dbraw/zinc/98/28/19/582982819.db2.gz VMGVAKKLFSJWES-UHFFFAOYSA-N 0 0 190.210 0.589 20 30 ACEDRN COCCC(C)N=Nc1cnnn1C 814983267 582982845 /nfs/dbraw/zinc/98/28/45/582982845.db2.gz GHDOAHDUGCEGQL-UHFFFAOYSA-N 0 0 197.242 0.639 20 30 ACEDRN C[C@H](O)CNN=Cc1ccc(C#N)o1 814966868 582982859 /nfs/dbraw/zinc/98/28/59/582982859.db2.gz QZPJCLKCIHARQP-ZETCQYMHSA-N 0 0 193.206 0.456 20 30 ACEDRN Cc1ccc(C=NNC[C@H](C)O)nc1 814966572 582982877 /nfs/dbraw/zinc/98/28/77/582982877.db2.gz VYCHWUSEVBMOIR-VIFPVBQESA-N 0 0 193.250 0.694 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccccc1O 814964063 582982948 /nfs/dbraw/zinc/98/29/48/582982948.db2.gz VBWNBARORKZDRR-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN Cc1cc(C=NNC[C@@H](C)O)c(C)[nH]1 814964100 582982978 /nfs/dbraw/zinc/98/29/78/582982978.db2.gz WGDMBJXMLFTRKO-MRVPVSSYSA-N 0 0 195.266 0.936 20 30 ACEDRN CO[C@H](C)C(C)N=Nc1cnnn1C 814983963 582982998 /nfs/dbraw/zinc/98/29/98/582982998.db2.gz QWKKSIQIGKJQKO-SSDOTTSWSA-N 0 0 197.242 0.638 20 30 ACEDRN CCc1nocc1C=NNC[C@H](C)O 814966544 582983017 /nfs/dbraw/zinc/98/30/17/582983017.db2.gz VPKBZGROCYTVJL-ZETCQYMHSA-N 0 0 197.238 0.541 20 30 ACEDRN Cc1noc(C)c1C=NNC[C@@H](C)O 814963941 582983031 /nfs/dbraw/zinc/98/30/31/582983031.db2.gz TUSVKWUJJPACMA-ZCFIWIBFSA-N 0 0 197.238 0.596 20 30 ACEDRN C#CCN(CC)C(=O)C1(C(C)=O)CC1 815101433 582983067 /nfs/dbraw/zinc/98/30/67/582983067.db2.gz ZGDDNQIEERJRQA-UHFFFAOYSA-N 0 0 193.246 0.837 20 30 ACEDRN CCn1ccnc1C=NNC[C@@H](C)O 814967049 582983073 /nfs/dbraw/zinc/98/30/73/582983073.db2.gz WHYSKZFARIYCMS-MRVPVSSYSA-N 0 0 196.254 0.207 20 30 ACEDRN CCC(=NNC[C@H](C)O)c1cn[nH]c1 814963512 582983105 /nfs/dbraw/zinc/98/31/05/582983105.db2.gz LTJVBUHIGODTDC-ZETCQYMHSA-N 0 0 196.254 0.494 20 30 ACEDRN Cn1nncc1NN=Cc1ccco1 814982932 582983254 /nfs/dbraw/zinc/98/32/54/582983254.db2.gz VKKTUEBOSHFJGP-UHFFFAOYSA-N 0 0 191.194 0.854 20 30 ACEDRN CCOCC(C)N=Nc1cnnn1C 814983911 582983270 /nfs/dbraw/zinc/98/32/70/582983270.db2.gz PERJJLBBYRWNLX-UHFFFAOYSA-N 0 0 197.242 0.639 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccc(C#N)o1 814966867 582983275 /nfs/dbraw/zinc/98/32/75/582983275.db2.gz QZPJCLKCIHARQP-SSDOTTSWSA-N 0 0 193.206 0.456 20 30 ACEDRN CCn1nc(C)c(C(=O)OCC#N)n1 815294595 582983690 /nfs/dbraw/zinc/98/36/90/582983690.db2.gz YNNALUGDYXUNIJ-UHFFFAOYSA-N 0 0 194.194 0.287 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N(C)CC#CC 815284157 582983776 /nfs/dbraw/zinc/98/37/76/582983776.db2.gz XMGCRIZSAVNSAP-SNVBAGLBSA-N 0 0 192.262 0.079 20 30 ACEDRN C=CCOC(=O)c1nn(CC)nc1C 815291842 582983819 /nfs/dbraw/zinc/98/38/19/582983819.db2.gz IGCOIFGDRISZBE-UHFFFAOYSA-N 0 0 195.222 0.949 20 30 ACEDRN C#CCOC(=O)c1nn(CC)nc1C 815297918 582983892 /nfs/dbraw/zinc/98/38/92/582983892.db2.gz UOBFBHVBYXLGJA-UHFFFAOYSA-N 0 0 193.206 0.396 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C=O)c[nH]1 816178746 582984024 /nfs/dbraw/zinc/98/40/24/582984024.db2.gz DLBRHDRZPWVKEJ-SSDOTTSWSA-N 0 0 190.202 0.579 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnnn1CC 816179345 582984182 /nfs/dbraw/zinc/98/41/82/582984182.db2.gz ZXLMSMHMZURJGD-ZETCQYMHSA-N 0 0 192.222 0.050 20 30 ACEDRN C#CCCNC(=O)c1cnnn1CC 815608515 582984247 /nfs/dbraw/zinc/98/42/47/582984247.db2.gz DFUVYUFFRBEAJM-UHFFFAOYSA-N 0 0 192.222 0.051 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnnn1CC 816179344 582984294 /nfs/dbraw/zinc/98/42/94/582984294.db2.gz ZXLMSMHMZURJGD-SSDOTTSWSA-N 0 0 192.222 0.050 20 30 ACEDRN C=CCC(C)(C)C(=O)Nn1cnnc1 815925386 582984372 /nfs/dbraw/zinc/98/43/72/582984372.db2.gz CUKKBILKWXLITD-UHFFFAOYSA-N 0 0 194.238 0.951 20 30 ACEDRN CC#CCNC(=O)c1cc(C=O)c[nH]1 815887336 582984396 /nfs/dbraw/zinc/98/43/96/582984396.db2.gz CQLIBPZJDPXCOU-UHFFFAOYSA-N 0 0 190.202 0.580 20 30 ACEDRN C#CCCCNC(=O)C1(C(C)=O)CC1 815714909 582984414 /nfs/dbraw/zinc/98/44/14/582984414.db2.gz MXDDFNRGKOLYMT-UHFFFAOYSA-N 0 0 193.246 0.885 20 30 ACEDRN C#CCCNC(=O)c1cc(C=O)c[nH]1 815609919 582984516 /nfs/dbraw/zinc/98/45/16/582984516.db2.gz WTISOZUAWRGBLT-UHFFFAOYSA-N 0 0 190.202 0.580 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C=O)c[nH]1 816178747 582984531 /nfs/dbraw/zinc/98/45/31/582984531.db2.gz DLBRHDRZPWVKEJ-ZETCQYMHSA-N 0 0 190.202 0.579 20 30 ACEDRN CCO/C=C\C(=O)N[C@H](C)CC#N 816923669 582990855 /nfs/dbraw/zinc/99/08/55/582990855.db2.gz NVKWFDGIPJZZJV-GRKOMRHMSA-N 0 0 182.223 0.955 20 30 ACEDRN C#CCCCC(=O)NOCC(C)(C)O 816383155 582985199 /nfs/dbraw/zinc/98/51/99/582985199.db2.gz JRBJRZIWENOOKH-UHFFFAOYSA-N 0 0 199.250 0.609 20 30 ACEDRN N#CCCNC(=O)c1cc(C=O)c[nH]1 816509884 582985701 /nfs/dbraw/zinc/98/57/01/582985701.db2.gz FWKICPLZFMZARN-UHFFFAOYSA-N 0 0 191.190 0.471 20 30 ACEDRN C/C=C(\CC)C(=O)NCC#CCO 816536577 582985727 /nfs/dbraw/zinc/98/57/27/582985727.db2.gz DAXLTEUNTCDRHX-YCRREMRBSA-N 0 0 181.235 0.455 20 30 ACEDRN CC#CCCCC(=O)O[C@H]1CNOC1 816571751 582985741 /nfs/dbraw/zinc/98/57/41/582985741.db2.gz OLSKQZAOUUCKFE-VIFPVBQESA-N 0 0 197.234 0.627 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1(C(C)=O)CC1 816478812 582985818 /nfs/dbraw/zinc/98/58/18/582985818.db2.gz TWLORSFCNFTHJB-SECBINFHSA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1(C(C)=O)CC1 816478813 582985858 /nfs/dbraw/zinc/98/58/58/582985858.db2.gz TWLORSFCNFTHJB-VIFPVBQESA-N 0 0 193.246 0.884 20 30 ACEDRN C=C[C@@H](O)C(=O)NN1CCCCC1 816955449 582990869 /nfs/dbraw/zinc/99/08/69/582990869.db2.gz CURMMYCTZSTLEE-MRVPVSSYSA-N 0 0 184.239 0.050 20 30 ACEDRN C#CCCCC(=O)N1CC(O)(CC)C1 816546007 582986031 /nfs/dbraw/zinc/98/60/31/582986031.db2.gz RFHNORJVQXHKRR-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCN(C)C(=O)C1(C(C)=O)CC1 816447683 582986041 /nfs/dbraw/zinc/98/60/41/582986041.db2.gz JLWIMJMQVMAJET-UHFFFAOYSA-N 0 0 179.219 0.447 20 30 ACEDRN C#CCC(C)(C)C(=O)O[C@H]1CNOC1 816571678 582986042 /nfs/dbraw/zinc/98/60/42/582986042.db2.gz MFWPYUIMTYITOR-QMMMGPOBSA-N 0 0 197.234 0.483 20 30 ACEDRN C#CCC(C)(C)C(=O)NCC#CCO 816537141 582986049 /nfs/dbraw/zinc/98/60/49/582986049.db2.gz UZKNPQHNXZNQDU-UHFFFAOYSA-N 0 0 193.246 0.148 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C=O)c[nH]1 816448029 582986074 /nfs/dbraw/zinc/98/60/74/582986074.db2.gz RPBBTVZEJYSVRP-UHFFFAOYSA-N 0 0 190.202 0.532 20 30 ACEDRN C#CCN(C)C(=O)c1cc(F)c[nH]1 816447959 582986076 /nfs/dbraw/zinc/98/60/76/582986076.db2.gz POGCXJCVOPJWDA-UHFFFAOYSA-N 0 0 180.182 0.859 20 30 ACEDRN C#CCN(C)C(=O)c1cnnn1CC 816447974 582986197 /nfs/dbraw/zinc/98/61/97/582986197.db2.gz PXRCKYISMUBNFJ-UHFFFAOYSA-N 0 0 192.222 0.003 20 30 ACEDRN C/C=C(/CC)C(=O)NCC#CCO 816536576 582986247 /nfs/dbraw/zinc/98/62/47/582986247.db2.gz DAXLTEUNTCDRHX-OQFOIZHKSA-N 0 0 181.235 0.455 20 30 ACEDRN CC(=O)C1(C(=O)NCCC#N)CC1 816509918 582986258 /nfs/dbraw/zinc/98/62/58/582986258.db2.gz GQYLWCBEFWJBFA-UHFFFAOYSA-N 0 0 180.207 0.385 20 30 ACEDRN C#CCN(C)C(=O)c1nc(C)oc1C 816447975 582986322 /nfs/dbraw/zinc/98/63/22/582986322.db2.gz PYFZMULTOJSJPO-UHFFFAOYSA-N 0 0 192.218 0.997 20 30 ACEDRN C#CCCCC(=O)N[C@H](CO)CC#C 816672900 582987934 /nfs/dbraw/zinc/98/79/34/582987934.db2.gz MSCQTYJIWDUHIG-JTQLQIEISA-N 0 0 193.246 0.290 20 30 ACEDRN C#CCCCC(=O)N[C@@H](CO)CC#C 816672901 582987952 /nfs/dbraw/zinc/98/79/52/582987952.db2.gz MSCQTYJIWDUHIG-SNVBAGLBSA-N 0 0 193.246 0.290 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)(C)C#N 816669802 582988006 /nfs/dbraw/zinc/98/80/06/582988006.db2.gz CSQZDVOXCWABJA-MRVPVSSYSA-N 0 0 194.234 0.037 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)(C)C#N 816669803 582988107 /nfs/dbraw/zinc/98/81/07/582988107.db2.gz CSQZDVOXCWABJA-QMMMGPOBSA-N 0 0 194.234 0.037 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C(=C/C)CC 816669912 582988164 /nfs/dbraw/zinc/98/81/64/582988164.db2.gz GQGRHTIPUXCGJJ-CYNRKNSPSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C(=C\C)CC 816669911 582988178 /nfs/dbraw/zinc/98/81/78/582988178.db2.gz GQGRHTIPUXCGJJ-BSKOKIOFSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C(=C/C)CC 816669914 582988290 /nfs/dbraw/zinc/98/82/90/582988290.db2.gz GQGRHTIPUXCGJJ-NAZIUFLLSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C(=C\C)CC 816669913 582988635 /nfs/dbraw/zinc/98/86/35/582988635.db2.gz GQGRHTIPUXCGJJ-HYHWUIIZSA-N 0 0 195.262 0.843 20 30 ACEDRN C=CCCC(=O)N[C@@H]1COC(=O)C1 816679912 582989073 /nfs/dbraw/zinc/98/90/73/582989073.db2.gz PUZSOQWUGMPFDO-ZETCQYMHSA-N 0 0 183.207 0.384 20 30 ACEDRN C=C=CCNC(=O)C=NOC 816698167 582989141 /nfs/dbraw/zinc/98/91/41/582989141.db2.gz IJKYDQMUXPHJJS-UHFFFAOYSA-N 0 0 154.169 0.076 20 30 ACEDRN C#CCCCC(=O)N[C@@H]1COC(=O)C1 816679359 582989322 /nfs/dbraw/zinc/98/93/22/582989322.db2.gz RNAZQVUPQJDKSL-QMMMGPOBSA-N 0 0 195.218 0.222 20 30 ACEDRN C#CCNC(=O)c1c(F)ccnc1F 816821246 582989625 /nfs/dbraw/zinc/98/96/25/582989625.db2.gz RVCXMZSKUYOKMF-UHFFFAOYSA-N 0 0 196.156 0.723 20 30 ACEDRN C#CCNC(=O)Cc1cncc(O)c1 816820978 582989762 /nfs/dbraw/zinc/98/97/62/582989762.db2.gz HRRRBNYUFQANLE-UHFFFAOYSA-N 0 0 190.202 0.079 20 30 ACEDRN C=CCNC(=O)Cc1ncc[nH]1 816817809 582989830 /nfs/dbraw/zinc/98/98/30/582989830.db2.gz KYTFGVLEDXQMFM-UHFFFAOYSA-N 0 0 165.196 0.254 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ncccc1C 816821606 582989833 /nfs/dbraw/zinc/98/98/33/582989833.db2.gz HBWKNYAKIDGEDU-MRVPVSSYSA-N 0 0 192.218 0.875 20 30 ACEDRN C#CCNC(=O)Cc1cc(C)no1 816821012 582989862 /nfs/dbraw/zinc/98/98/62/582989862.db2.gz JATLCAQGVGNBGA-UHFFFAOYSA-N 0 0 178.191 0.275 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ncccc1C 816821607 582989878 /nfs/dbraw/zinc/98/98/78/582989878.db2.gz HBWKNYAKIDGEDU-QMMMGPOBSA-N 0 0 192.218 0.875 20 30 ACEDRN C=CCN(CCC#N)C(=O)C#CC 816803408 582990303 /nfs/dbraw/zinc/99/03/03/582990303.db2.gz ZXCSHQORQNTDDS-UHFFFAOYSA-N 0 0 176.219 0.938 20 30 ACEDRN C=C(CO)C(=O)NCc1occc1C 816982713 582990800 /nfs/dbraw/zinc/99/08/00/582990800.db2.gz PTMTYQMAMLETKH-UHFFFAOYSA-N 0 0 195.218 0.753 20 30 ACEDRN C#CCCCC(=O)N1CCO[C@@H]2C[C@@H]21 816897698 582990480 /nfs/dbraw/zinc/99/04/80/582990480.db2.gz KEZIXEGLFGNXCW-VHSXEESVSA-N 0 0 193.246 0.790 20 30 ACEDRN CCO/C=C/C(=O)N[C@H](C)CC#N 816923672 582990500 /nfs/dbraw/zinc/99/05/00/582990500.db2.gz NVKWFDGIPJZZJV-WVXIBAHESA-N 0 0 182.223 0.955 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H]2C[C@@H]21 816900466 582990814 /nfs/dbraw/zinc/99/08/14/582990814.db2.gz OHFUFBAPAMWWKL-JGVFFNPUSA-N 0 0 165.192 0.009 20 30 ACEDRN CCO/C=C/C(=O)N[C@@H](C)CC#N 816923670 582990581 /nfs/dbraw/zinc/99/05/81/582990581.db2.gz NVKWFDGIPJZZJV-IVGLGHLBSA-N 0 0 182.223 0.955 20 30 ACEDRN C=C[C@H](O)C(=O)NN1CCCCC1 816955450 582990584 /nfs/dbraw/zinc/99/05/84/582990584.db2.gz CURMMYCTZSTLEE-QMMMGPOBSA-N 0 0 184.239 0.050 20 30 ACEDRN CC#CC(=O)N1CCO[C@H]2C[C@H]21 816900467 582990636 /nfs/dbraw/zinc/99/06/36/582990636.db2.gz OHFUFBAPAMWWKL-SFYZADRCSA-N 0 0 165.192 0.009 20 30 ACEDRN N#CCNC(=O)c1c(F)ccnc1F 816954988 582990878 /nfs/dbraw/zinc/99/08/78/582990878.db2.gz PNNRNUGTJFIBNV-UHFFFAOYSA-N 0 0 197.144 0.613 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccc(F)nc1 816948791 582990968 /nfs/dbraw/zinc/99/09/68/582990968.db2.gz HBCFRIVUKMAISF-SSDOTTSWSA-N 0 0 196.181 0.706 20 30 ACEDRN CCO/C=C\C(=O)N[C@@H](C)CC#N 816923671 582991017 /nfs/dbraw/zinc/99/10/17/582991017.db2.gz NVKWFDGIPJZZJV-TVSKSKRASA-N 0 0 182.223 0.955 20 30 ACEDRN C#CCCCC(=O)N1CCO[C@H]2C[C@H]21 816897699 582991057 /nfs/dbraw/zinc/99/10/57/582991057.db2.gz KEZIXEGLFGNXCW-ZJUUUORDSA-N 0 0 193.246 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccc(F)nc1 816948792 582991067 /nfs/dbraw/zinc/99/10/67/582991067.db2.gz HBCFRIVUKMAISF-ZETCQYMHSA-N 0 0 196.181 0.706 20 30 ACEDRN CC#CC(=O)NCC(C)(C)COC 816982883 582991245 /nfs/dbraw/zinc/99/12/45/582991245.db2.gz ZBWHSNMTNSXJKZ-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN CON=CC(=O)NCc1occc1C 816983479 582991485 /nfs/dbraw/zinc/99/14/85/582991485.db2.gz ZRXNLWYHQQQTFU-UHFFFAOYSA-N 0 0 196.206 0.836 20 30 ACEDRN C=C(CO)C(=O)NOC[C@H](C)CC 816975503 582991574 /nfs/dbraw/zinc/99/15/74/582991574.db2.gz JEFGIWYVJSWPCU-SSDOTTSWSA-N 0 0 187.239 0.629 20 30 ACEDRN CC#CC(=O)Nc1nc(C)n(C)n1 817019656 582991584 /nfs/dbraw/zinc/99/15/84/582991584.db2.gz QWFIFPFLIIEEAN-UHFFFAOYSA-N 0 0 178.195 0.085 20 30 ACEDRN CC#CC(=O)NCc1snnc1C 817020273 582991602 /nfs/dbraw/zinc/99/16/02/582991602.db2.gz JXRXFSQIULMOFM-UHFFFAOYSA-N 0 0 195.247 0.486 20 30 ACEDRN C#CC(=O)NOC[C@H](C)CC 816976023 582991751 /nfs/dbraw/zinc/99/17/51/582991751.db2.gz UVDCSLPTVRFWJT-SSDOTTSWSA-N 0 0 155.197 0.714 20 30 ACEDRN CC#CC(=O)N(C)C(C)(C)COC 817030775 582991808 /nfs/dbraw/zinc/99/18/08/582991808.db2.gz XPVRJADDCQONMX-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CC(=O)NOC[C@@H](C)CC 816976024 582991819 /nfs/dbraw/zinc/99/18/19/582991819.db2.gz UVDCSLPTVRFWJT-ZETCQYMHSA-N 0 0 155.197 0.714 20 30 ACEDRN C=C(CO)C(=O)NOC[C@@H](C)CC 816975504 582991829 /nfs/dbraw/zinc/99/18/29/582991829.db2.gz JEFGIWYVJSWPCU-ZETCQYMHSA-N 0 0 187.239 0.629 20 30 ACEDRN CC#CC(=O)NC1(CCO)CC1 817136637 582992652 /nfs/dbraw/zinc/99/26/52/582992652.db2.gz HWCKPBLRENZZLY-UHFFFAOYSA-N 0 0 167.208 0.041 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NOCC1CC1 817324700 582994027 /nfs/dbraw/zinc/99/40/27/582994027.db2.gz MZWLIWRHIKHKLI-JTQLQIEISA-N 0 0 199.250 0.771 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NOCC1CC1 817324701 582994453 /nfs/dbraw/zinc/99/44/53/582994453.db2.gz MZWLIWRHIKHKLI-SNVBAGLBSA-N 0 0 199.250 0.771 20 30 ACEDRN O[C@@H]1CCC[C@H]1NN=C1CCOC1 817333071 582994890 /nfs/dbraw/zinc/99/48/90/582994890.db2.gz IKWHOUBZMRHIHD-RKDXNWHRSA-N 0 0 184.239 0.266 20 30 ACEDRN C[C@H]1OCCC1=NN[C@@H]1CCC[C@H]1O 817337963 582994897 /nfs/dbraw/zinc/99/48/97/582994897.db2.gz RCNANXMYRUQREI-SZEHBUNVSA-N 0 0 198.266 0.654 20 30 ACEDRN O[C@@H]1CCC[C@H]1NN=Cc1ccc[nH]1 817331403 582995050 /nfs/dbraw/zinc/99/50/50/582995050.db2.gz IXDYVVQURSZTPI-NXEZZACHSA-N 0 0 193.250 0.852 20 30 ACEDRN C[C@@H]1OCCC1=NN[C@@H]1CCC[C@H]1O 817337960 582995258 /nfs/dbraw/zinc/99/52/58/582995258.db2.gz RCNANXMYRUQREI-FXBDTBDDSA-N 0 0 198.266 0.654 20 30 ACEDRN C#CCOCCC(=O)NOCC1CC1 817339530 582995287 /nfs/dbraw/zinc/99/52/87/582995287.db2.gz MRHPVLBZRAYBCH-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN O[C@@H]1CCC[C@H]1NN=Cc1cc[nH]c1 817334530 582995397 /nfs/dbraw/zinc/99/53/97/582995397.db2.gz KGEWTMFTQAQPKZ-NXEZZACHSA-N 0 0 193.250 0.852 20 30 ACEDRN C#CC(=O)NOCCC1CC1 817383737 582996188 /nfs/dbraw/zinc/99/61/88/582996188.db2.gz TUSLCMSPQRHCMV-UHFFFAOYSA-N 0 0 153.181 0.468 20 30 ACEDRN C=C(CO)C(=O)NOCCC1CC1 817383878 582996362 /nfs/dbraw/zinc/99/63/62/582996362.db2.gz XFHGOBNXUHMEBW-UHFFFAOYSA-N 0 0 185.223 0.383 20 30 ACEDRN CC(C)(C)[C@H](O)C(=O)N1CC(C#N)C1 817546461 582996928 /nfs/dbraw/zinc/99/69/28/582996928.db2.gz IAUVPOHEGWCSNB-MRVPVSSYSA-N 0 0 196.250 0.375 20 30 ACEDRN N#CC1CN(C(=O)C2=COCC2)C1 817555118 582996938 /nfs/dbraw/zinc/99/69/38/582996938.db2.gz WCSMAXYHBBUHLM-UHFFFAOYSA-N 0 0 178.191 0.273 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCC=CO2)C1 817554243 582996995 /nfs/dbraw/zinc/99/69/95/582996995.db2.gz LLVRRKRCLLQVHN-SECBINFHSA-N 0 0 192.218 0.661 20 30 ACEDRN CCC1(C(=O)N2CC(C#N)C2)COC1 817546754 582997089 /nfs/dbraw/zinc/99/70/89/582997089.db2.gz NFXNFTBNQIZCRQ-UHFFFAOYSA-N 0 0 194.234 0.395 20 30 ACEDRN C#CCCCC(=O)N1CC(C#N)C1 817555189 582997145 /nfs/dbraw/zinc/99/71/45/582997145.db2.gz YMHCNUDUHVMTDC-UHFFFAOYSA-N 0 0 176.219 0.772 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCC=CO2)C1 817554244 582997203 /nfs/dbraw/zinc/99/72/03/582997203.db2.gz LLVRRKRCLLQVHN-VIFPVBQESA-N 0 0 192.218 0.661 20 30 ACEDRN C/C=C/C(=O)N1CC(C#N)C1 817554664 582997208 /nfs/dbraw/zinc/99/72/08/582997208.db2.gz PUBQTRVSQDZMAX-NSCUHMNNSA-N 0 0 150.181 0.544 20 30 ACEDRN CC(C)[C@@H](F)C(=O)N1CC(C#N)C1 817546779 582997213 /nfs/dbraw/zinc/99/72/13/582997213.db2.gz OKHWOZPVCWFTNR-MRVPVSSYSA-N 0 0 184.214 0.962 20 30 ACEDRN C/C=C\C(=O)N1CC(C#N)C1 817554663 582997241 /nfs/dbraw/zinc/99/72/41/582997241.db2.gz PUBQTRVSQDZMAX-IHWYPQMZSA-N 0 0 150.181 0.544 20 30 ACEDRN CO[C@@H](C)CC(=O)N1CC(C#N)C1 817546139 582997243 /nfs/dbraw/zinc/99/72/43/582997243.db2.gz BFXZWTVISSFUGP-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN CC(F)(F)C(=O)N1CC(C#N)C1 817547434 582997256 /nfs/dbraw/zinc/99/72/56/582997256.db2.gz YPCISVARRXKLBL-UHFFFAOYSA-N 0 0 174.150 0.624 20 30 ACEDRN CC(C)[C@H](F)C(=O)N1CC(C#N)C1 817546780 582997312 /nfs/dbraw/zinc/99/73/12/582997312.db2.gz OKHWOZPVCWFTNR-QMMMGPOBSA-N 0 0 184.214 0.962 20 30 ACEDRN CC(C)(C)[C@@H](O)C(=O)N1CC(C#N)C1 817546464 582997349 /nfs/dbraw/zinc/99/73/49/582997349.db2.gz IAUVPOHEGWCSNB-QMMMGPOBSA-N 0 0 196.250 0.375 20 30 ACEDRN N#CC1CN(C(=O)C(F)(F)F)C1 817554282 582997358 /nfs/dbraw/zinc/99/73/58/582997358.db2.gz MOPZXHQJHLRUPM-UHFFFAOYSA-N 0 0 178.113 0.531 20 30 ACEDRN CO[C@H](C)CC(=O)N1CC(C#N)C1 817546138 582997432 /nfs/dbraw/zinc/99/74/32/582997432.db2.gz BFXZWTVISSFUGP-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN CC(C)OCCC(=O)N1CC(C#N)C1 817547316 582997441 /nfs/dbraw/zinc/99/74/41/582997441.db2.gz WEEQGHQHTSPZAV-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1CN(C(=O)C(F)F)C1 817554321 582997594 /nfs/dbraw/zinc/99/75/94/582997594.db2.gz NSWWAOKPYGMPRU-UHFFFAOYSA-N 0 0 160.123 0.233 20 30 ACEDRN CC(C)=CC(=O)N1CC(C#N)C1 817546587 582997636 /nfs/dbraw/zinc/99/76/36/582997636.db2.gz KNFKLVXEKCWPIK-UHFFFAOYSA-N 0 0 164.208 0.935 20 30 ACEDRN C#CCNC(=O)COC(=O)[C@@H](C)CC 817814145 582998900 /nfs/dbraw/zinc/99/89/00/582998900.db2.gz NXCVWIHOFZUDLT-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCNC(=O)COC(=O)[C@H](C)CC 817814144 582998991 /nfs/dbraw/zinc/99/89/91/582998991.db2.gz NXCVWIHOFZUDLT-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN C=CCNC(=O)COC(=O)[C@@H](C)CC 817814054 582999146 /nfs/dbraw/zinc/99/91/46/582999146.db2.gz NRDKRUJNSMAYCG-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCNC(=O)COC(=O)[C@H](C)CC 817814053 582999370 /nfs/dbraw/zinc/99/93/70/582999370.db2.gz NRDKRUJNSMAYCG-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN C#CC(=O)NCc1c(CC)noc1C 817998252 583001001 /nfs/dbraw/zinc/00/10/01/583001001.db2.gz GSYODBGAAVSIFE-UHFFFAOYSA-N 0 0 192.218 0.795 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CC[C@H](C#N)C1 818048018 583002184 /nfs/dbraw/zinc/00/21/84/583002184.db2.gz LTWHNDPFKKUXMD-DTWKUNHWSA-N 0 0 191.234 0.611 20 30 ACEDRN CC#CC(=O)NC(C)(C)COCC 818023121 583002259 /nfs/dbraw/zinc/00/22/59/583002259.db2.gz AEAKZJVTPZUVKL-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CC(=O)NCCC1(COC)CCC1 818016965 583002586 /nfs/dbraw/zinc/00/25/86/583002586.db2.gz SFOLUCQXCUXMLE-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CCOC(=O)NOCC#CCOC 818106445 583003939 /nfs/dbraw/zinc/00/39/39/583003939.db2.gz MKFHXARQODLHKC-UHFFFAOYSA-N 0 0 187.195 0.314 20 30 ACEDRN CC#CCONC(=O)OCC 818106458 583004102 /nfs/dbraw/zinc/00/41/02/583004102.db2.gz MPFKRQDDQBDUNH-UHFFFAOYSA-N 0 0 157.169 0.687 20 30 ACEDRN C=C(CO)C(=O)NCC(C)(F)F 818251966 583006178 /nfs/dbraw/zinc/00/61/78/583006178.db2.gz JQPAUYYCXIJVCC-UHFFFAOYSA-N 0 0 179.166 0.306 20 30 ACEDRN CON=CC(=O)NCC(C)(F)F 818257694 583006200 /nfs/dbraw/zinc/00/62/00/583006200.db2.gz QGRWWFKNSITTDP-UHFFFAOYSA-N 0 0 180.154 0.390 20 30 ACEDRN C=C(CO)C(=O)NC1(C(C)C)CC1 818355739 583006830 /nfs/dbraw/zinc/00/68/30/583006830.db2.gz RHTSYABYSXXQCN-UHFFFAOYSA-N 0 0 183.251 0.840 20 30 ACEDRN CON=CC(=O)NC1(C(C)C)CC1 818358550 583006866 /nfs/dbraw/zinc/00/68/66/583006866.db2.gz CWQBQJCEEYLARD-UHFFFAOYSA-N 0 0 184.239 0.923 20 30 ACEDRN CC#CC(=O)NC[C@@H](OC)C1CC1 818537064 583007659 /nfs/dbraw/zinc/00/76/59/583007659.db2.gz VYJXVIDCQYIXCC-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CC(=O)NC[C@H](OC)C1CC1 818537065 583007692 /nfs/dbraw/zinc/00/76/92/583007692.db2.gz VYJXVIDCQYIXCC-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C=C(CO)C(=O)NC[C@@H](OC)C1CC1 818531406 583007808 /nfs/dbraw/zinc/00/78/08/583007808.db2.gz VDKLNGVAIYRLHC-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C(CO)C(=O)NC[C@H](OC)C1CC1 818531407 583008064 /nfs/dbraw/zinc/00/80/64/583008064.db2.gz VDKLNGVAIYRLHC-VIFPVBQESA-N 0 0 199.250 0.076 20 30 ACEDRN CC#CC(=O)N(CC)[C@@H](C)CO 818635352 583008581 /nfs/dbraw/zinc/00/85/81/583008581.db2.gz ZBBYSKYTCQGTKX-QMMMGPOBSA-N 0 0 169.224 0.239 20 30 ACEDRN N#CCCNCCOc1cccnc1 819067980 583009563 /nfs/dbraw/zinc/00/95/63/583009563.db2.gz DBJBWASHZMFLKU-UHFFFAOYSA-N 0 0 191.234 0.964 20 30 ACEDRN C#CCNC(=O)C[C@H](C)n1cccn1 819016878 583009576 /nfs/dbraw/zinc/00/95/76/583009576.db2.gz UZQWRMQRYFCRBS-VIFPVBQESA-N 0 0 191.234 0.584 20 30 ACEDRN C#CCNC(=S)NN(C)C1CC1 819026509 583009669 /nfs/dbraw/zinc/00/96/69/583009669.db2.gz ILWDLMCMKJZSHW-UHFFFAOYSA-N 0 0 183.280 0.093 20 30 ACEDRN C=CCCn1cc(C(=O)NOC)nn1 819068902 583009841 /nfs/dbraw/zinc/00/98/41/583009841.db2.gz MNOYKSSYMRYCQF-UHFFFAOYSA-N 0 0 196.210 0.145 20 30 ACEDRN C=CCNC(=S)NN(C)C1CC1 819024270 583009896 /nfs/dbraw/zinc/00/98/96/583009896.db2.gz NCANYPUUGVWTOT-UHFFFAOYSA-N 0 0 185.296 0.646 20 30 ACEDRN CCc1cc(CNCCC#N)[nH]n1 819053864 583010139 /nfs/dbraw/zinc/01/01/39/583010139.db2.gz KYEHSNRLHQGFTH-UHFFFAOYSA-N 0 0 178.239 0.975 20 30 ACEDRN C#CCNC(=O)C[C@@H](C)n1cccn1 819016877 583010318 /nfs/dbraw/zinc/01/03/18/583010318.db2.gz UZQWRMQRYFCRBS-SECBINFHSA-N 0 0 191.234 0.584 20 30 ACEDRN C#CC[C@H]1NC(=O)N(OCCC)C1=O 819179957 583010517 /nfs/dbraw/zinc/01/05/17/583010517.db2.gz JWDXDBVGWBXANP-SSDOTTSWSA-N 0 0 196.206 0.272 20 30 ACEDRN C=CCN1CC(=O)N(OCCC)C1=O 819180440 583010534 /nfs/dbraw/zinc/01/05/34/583010534.db2.gz SRUJIUFHNMSMDO-UHFFFAOYSA-N 0 0 198.222 0.778 20 30 ACEDRN CC1(C)OC[C@@H](CNCCC#N)O1 819154370 583010840 /nfs/dbraw/zinc/01/08/40/583010840.db2.gz HTWGKUPRIRVHFR-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN C#CC[C@@H]1NC(=O)N(OCCC)C1=O 819179960 583010887 /nfs/dbraw/zinc/01/08/87/583010887.db2.gz JWDXDBVGWBXANP-ZETCQYMHSA-N 0 0 196.206 0.272 20 30 ACEDRN C#CCNC(=O)CCNOCC(C)C 819184357 583011243 /nfs/dbraw/zinc/01/12/43/583011243.db2.gz NGAQJVZXOANGQD-UHFFFAOYSA-N 0 0 198.266 0.303 20 30 ACEDRN CN(C)c1noc(CNCCC#N)n1 819239317 583011399 /nfs/dbraw/zinc/01/13/99/583011399.db2.gz LMAIHNMYTWQWSP-UHFFFAOYSA-N 0 0 195.226 0.139 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](O)C(C)(C)C 819245771 583011619 /nfs/dbraw/zinc/01/16/19/583011619.db2.gz OFHUXAJGYZPBDE-VIFPVBQESA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)C[C@@H](C)OC 819245634 583011623 /nfs/dbraw/zinc/01/16/23/583011623.db2.gz LHSCTHORFDZXOY-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCOCCC(=O)N(C)CC#CC 819246102 583011650 /nfs/dbraw/zinc/01/16/50/583011650.db2.gz YZMVZSVRWNEBSD-UHFFFAOYSA-N 0 0 193.246 0.508 20 30 ACEDRN CC#CCN(C)C(=O)c1n[nH]nc1C 819249292 583011654 /nfs/dbraw/zinc/01/16/54/583011654.db2.gz HGLWOQDRUJQJRW-UHFFFAOYSA-N 0 0 192.222 0.208 20 30 ACEDRN CC#CCN(C)C(=O)C1(CC)COC1 819245536 583011656 /nfs/dbraw/zinc/01/16/56/583011656.db2.gz IJMRMRCGKWLTRJ-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CCN(C)C(=O)C[C@H](C)OC 819245635 583011664 /nfs/dbraw/zinc/01/16/64/583011664.db2.gz LHSCTHORFDZXOY-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](O)C(C)(C)C 819245770 583011665 /nfs/dbraw/zinc/01/16/65/583011665.db2.gz OFHUXAJGYZPBDE-SECBINFHSA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CC(=O)N1CC(OCC)C1 819279638 583012071 /nfs/dbraw/zinc/01/20/71/583012071.db2.gz MDUGARMWSHWCKN-UHFFFAOYSA-N 0 0 167.208 0.257 20 30 ACEDRN C=CCONC[C@H](O)CSC 819355822 583012159 /nfs/dbraw/zinc/01/21/59/583012159.db2.gz WUVUDOIDDLVLCG-ZETCQYMHSA-N 0 0 177.269 0.418 20 30 ACEDRN C=CCONC[C@@H](O)CCOCC 819355769 583012195 /nfs/dbraw/zinc/01/21/95/583012195.db2.gz UWCZWTXMOOJTIX-VIFPVBQESA-N 0 0 189.255 0.481 20 30 ACEDRN C=CCONC[C@@H](O)CSC 819355818 583012208 /nfs/dbraw/zinc/01/22/08/583012208.db2.gz WUVUDOIDDLVLCG-SSDOTTSWSA-N 0 0 177.269 0.418 20 30 ACEDRN C=CCONC[C@H](O)CCOCC 819355768 583012218 /nfs/dbraw/zinc/01/22/18/583012218.db2.gz UWCZWTXMOOJTIX-SECBINFHSA-N 0 0 189.255 0.481 20 30 ACEDRN C=CCONC[C@H](C)S(C)(=O)=O 819356427 583012227 /nfs/dbraw/zinc/01/22/27/583012227.db2.gz YFGNZRGFCXUEKI-ZETCQYMHSA-N 0 0 193.268 0.127 20 30 ACEDRN C=CCONCCC(=O)N(C)OC 819353562 583012233 /nfs/dbraw/zinc/01/22/33/583012233.db2.gz DTOGRTSHFUBMPY-UHFFFAOYSA-N 0 0 188.227 0.104 20 30 ACEDRN C=CCONC[C@@H](C)S(C)(=O)=O 819356426 583012330 /nfs/dbraw/zinc/01/23/30/583012330.db2.gz YFGNZRGFCXUEKI-SSDOTTSWSA-N 0 0 193.268 0.127 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@@H](O)C(F)(F)F 819562220 583012789 /nfs/dbraw/zinc/01/27/89/583012789.db2.gz LNSHPADZYLKUAU-INEUFUBQSA-N 0 0 195.140 0.048 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@@H](O)C(F)(F)F 819562228 583012909 /nfs/dbraw/zinc/01/29/09/583012909.db2.gz LNSHPADZYLKUAU-UJURSFKZSA-N 0 0 195.140 0.048 20 30 ACEDRN C=CCn1cc(CNC(=O)OC)nn1 819605410 583013106 /nfs/dbraw/zinc/01/31/06/583013106.db2.gz BWDWDOLXADBOFY-UHFFFAOYSA-N 0 0 196.210 0.320 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@H](O)C(F)(F)F 819562226 583013170 /nfs/dbraw/zinc/01/31/70/583013170.db2.gz LNSHPADZYLKUAU-NJGYIYPDSA-N 0 0 195.140 0.048 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@H](O)C(F)(F)F 819562229 583013190 /nfs/dbraw/zinc/01/31/90/583013190.db2.gz LNSHPADZYLKUAU-XINAWCOVSA-N 0 0 195.140 0.048 20 30 ACEDRN CC#CC(=O)N1CCN(C(=O)CC)C1 819671975 583013401 /nfs/dbraw/zinc/01/34/01/583013401.db2.gz XRKGYHXEGNRLQC-UHFFFAOYSA-N 0 0 194.234 0.048 20 30 ACEDRN C#CCCCCC(=O)N[C@@H]1CC[C@H]1O 819685376 583013433 /nfs/dbraw/zinc/01/34/33/583013433.db2.gz QDDNOCARHZTBPR-NXEZZACHSA-N 0 0 195.262 0.820 20 30 ACEDRN CON=CC(=O)N[C@@H]1C[C@H]1C1CCC1 819631294 583013466 /nfs/dbraw/zinc/01/34/66/583013466.db2.gz CFSLVWOEUKNMIF-DTWKUNHWSA-N 0 0 196.250 0.923 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H]1C1CCC1 819629254 583013601 /nfs/dbraw/zinc/01/36/01/583013601.db2.gz MIWMHOCLMGFAMY-DTWKUNHWSA-N 0 0 163.220 0.924 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1C[C@H]1C1CCC1 819631229 583013618 /nfs/dbraw/zinc/01/36/18/583013618.db2.gz ZHTCQHZKGVHBPP-VHSXEESVSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CC[C@H](C#N)C1 819633242 583013622 /nfs/dbraw/zinc/01/36/22/583013622.db2.gz AXUUBZPAQLRSBE-DTWKUNHWSA-N 0 0 194.234 0.343 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@@H]1CC[C@H]1O 819685073 583013759 /nfs/dbraw/zinc/01/37/59/583013759.db2.gz DTJWMEYBDRVYQN-NQMVMOMDSA-N 0 0 196.250 0.566 20 30 ACEDRN CON=CC(=O)N[C@@H]1CC[C@H](C#N)C1 819633641 583013845 /nfs/dbraw/zinc/01/38/45/583013845.db2.gz LPADGKLFCRXNRU-JGVFFNPUSA-N 0 0 195.222 0.427 20 30 ACEDRN C=CCCOCC(=O)N[C@@H]1CC[C@H]1O 819683911 583013862 /nfs/dbraw/zinc/01/38/62/583013862.db2.gz GZALFSPDGRWMTA-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C#CCC[NH2+]C1(C(=O)[O-])CCCC1 819701012 583013916 /nfs/dbraw/zinc/01/39/16/583013916.db2.gz WMGCFZZJWXGZAW-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@@H]1CC[C@H]1O 819685072 583014039 /nfs/dbraw/zinc/01/40/39/583014039.db2.gz DTJWMEYBDRVYQN-MRTMQBJTSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CC(=O)N1CC(CC(F)F)C1 819729948 583014254 /nfs/dbraw/zinc/01/42/54/583014254.db2.gz RWTZQGUIIATASR-UHFFFAOYSA-N 0 0 173.162 0.733 20 30 ACEDRN N#CC1(C(=O)N[C@@H]2CC[C@H]2O)CCC1 819686127 583014320 /nfs/dbraw/zinc/01/43/20/583014320.db2.gz WKTSNTNNEAEILT-HTQZYQBOSA-N 0 0 194.234 0.320 20 30 ACEDRN O=C(C#CC1CC1)N[C@@H]1CC[C@H]1O 819685655 583014330 /nfs/dbraw/zinc/01/43/30/583014330.db2.gz XSZPPVWEPLAZAW-RKDXNWHRSA-N 0 0 179.219 0.039 20 30 ACEDRN CCC(=CC(=O)NCC#CCO)CC 819692943 583014406 /nfs/dbraw/zinc/01/44/06/583014406.db2.gz ULEXKQIQOMTSMY-UHFFFAOYSA-N 0 0 195.262 0.845 20 30 ACEDRN CC(C)(C)C#CC(=O)N[C@@H]1CC[C@H]1O 819685808 583014436 /nfs/dbraw/zinc/01/44/36/583014436.db2.gz QFJPUYXZOYMHTK-RKDXNWHRSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@@H]1CC[C@H]1O 819685478 583014444 /nfs/dbraw/zinc/01/44/44/583014444.db2.gz VDVZJDKWUZUIEZ-RKDXNWHRSA-N 0 0 195.262 0.675 20 30 ACEDRN CC#CCCCC(=O)N[C@@H]1CC[C@H]1O 819685752 583014514 /nfs/dbraw/zinc/01/45/14/583014514.db2.gz ZDMADNARWDPILV-NXEZZACHSA-N 0 0 195.262 0.820 20 30 ACEDRN CC(C)(C)C#CC(=O)N[C@@H]1CCOC1 819740738 583014613 /nfs/dbraw/zinc/01/46/13/583014613.db2.gz GVHBGVRRYPCLER-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)[C@@H](CO)[N@H+](C)CCC(=O)[O-] 819706307 583014616 /nfs/dbraw/zinc/01/46/16/583014616.db2.gz VVUORZKYVWEALB-MRVPVSSYSA-N 0 0 187.239 0.330 20 30 ACEDRN C=C(C)[C@H](CO)[N@H+](C)CCC(=O)[O-] 819706308 583014711 /nfs/dbraw/zinc/01/47/11/583014711.db2.gz VVUORZKYVWEALB-QMMMGPOBSA-N 0 0 187.239 0.330 20 30 ACEDRN C[C@H]1CN=C(NC(=O)[C@@H](C)C#N)S1 819774829 583014956 /nfs/dbraw/zinc/01/49/56/583014956.db2.gz UBGKNFAWDJWXKV-WDSKDSINSA-N 0 0 197.263 0.754 20 30 ACEDRN C#CC(=O)NC1=NC[C@@H](C)S1 819768910 583015035 /nfs/dbraw/zinc/01/50/35/583015035.db2.gz QVOVWICFWBHHNM-RXMQYKEDSA-N 0 0 168.221 0.227 20 30 ACEDRN C[C@@H]1CN=C(NC(=O)[C@H](C)C#N)S1 819774827 583015128 /nfs/dbraw/zinc/01/51/28/583015128.db2.gz UBGKNFAWDJWXKV-PHDIDXHHSA-N 0 0 197.263 0.754 20 30 ACEDRN C#CC(=O)NC1=NC[C@H](C)S1 819768911 583015183 /nfs/dbraw/zinc/01/51/83/583015183.db2.gz QVOVWICFWBHHNM-YFKPBYRVSA-N 0 0 168.221 0.227 20 30 ACEDRN C[C@H]1CN=C(NC(=O)[C@H](C)C#N)S1 819774828 583015284 /nfs/dbraw/zinc/01/52/84/583015284.db2.gz UBGKNFAWDJWXKV-RITPCOANSA-N 0 0 197.263 0.754 20 30 ACEDRN CC(C#N)C(=O)NC1=NC[C@@H](C)S1 819774826 583015479 /nfs/dbraw/zinc/01/54/79/583015479.db2.gz UBGKNFAWDJWXKV-NTSWFWBYSA-N 0 0 197.263 0.754 20 30 ACEDRN CC(C)n1cncc1C=NNCCO 819812573 583015930 /nfs/dbraw/zinc/01/59/30/583015930.db2.gz DVBPCLCAIQBVPR-UHFFFAOYSA-N 0 0 196.254 0.380 20 30 ACEDRN N#Cc1cncc(N[C@@H]2CC[C@H]2O)n1 819952136 583015938 /nfs/dbraw/zinc/01/59/38/583015938.db2.gz LKFZMDFWKHLCLC-HTQZYQBOSA-N 0 0 190.206 0.283 20 30 ACEDRN C#Cc1cnc(N[C@@H]2CCOC2)nc1 819952428 583015961 /nfs/dbraw/zinc/01/59/61/583015961.db2.gz FXVYYTYCKCTIGZ-SECBINFHSA-N 0 0 189.218 0.659 20 30 ACEDRN C#CCON=C1CC(CC(=O)OC)C1 819813528 583016000 /nfs/dbraw/zinc/01/60/00/583016000.db2.gz PEYVYTJMWHTJKU-UHFFFAOYSA-N 0 0 195.218 0.965 20 30 ACEDRN C[C@H](CC(=O)NO)n1cccn1 819842600 583016026 /nfs/dbraw/zinc/01/60/26/583016026.db2.gz PIZADWSDWOPDSN-ZCFIWIBFSA-N 0 0 169.184 0.340 20 30 ACEDRN C#Cc1cnc(N[C@@H]2CC[C@H]2O)nc1 819952633 583016047 /nfs/dbraw/zinc/01/60/47/583016047.db2.gz UJXBFLSYMXEYEV-RKDXNWHRSA-N 0 0 189.218 0.393 20 30 ACEDRN Cn1cc(C(=O)NO)c(C2CCC2)n1 819842686 583016193 /nfs/dbraw/zinc/01/61/93/583016193.db2.gz QDONXCJKGAOHTM-UHFFFAOYSA-N 0 0 195.222 0.807 20 30 ACEDRN O=C(NO)[C@H]1CCc2cccnc21 819840218 583016279 /nfs/dbraw/zinc/01/62/79/583016279.db2.gz HAVSFPLXZCAIER-ZETCQYMHSA-N 0 0 178.191 0.617 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1C[C@@H](O)C1 819971393 583016359 /nfs/dbraw/zinc/01/63/59/583016359.db2.gz IXTPUMAMAVJPFS-OCAPTIKFSA-N 0 0 181.235 0.285 20 30 ACEDRN O=C(NO)[C@@H]1CCc2cccnc21 819840217 583016392 /nfs/dbraw/zinc/01/63/92/583016392.db2.gz HAVSFPLXZCAIER-SSDOTTSWSA-N 0 0 178.191 0.617 20 30 ACEDRN C[C@@H](CC(=O)NO)n1cccn1 819842599 583016414 /nfs/dbraw/zinc/01/64/14/583016414.db2.gz PIZADWSDWOPDSN-LURJTMIESA-N 0 0 169.184 0.340 20 30 ACEDRN C=C(C)C(C)(C)C(=O)OCC(N)=O 819956564 583016911 /nfs/dbraw/zinc/01/69/11/583016911.db2.gz VUQOFWSHKUXBCV-UHFFFAOYSA-N 0 0 185.223 0.617 20 30 ACEDRN C#CC(C)(C)NC(=O)c1[nH]cnc1C 819971266 583017034 /nfs/dbraw/zinc/01/70/34/583017034.db2.gz GPWATYYVLJTBIC-UHFFFAOYSA-N 0 0 191.234 0.860 20 30 ACEDRN C=C(C)C(C)(C)C(=O)OCC(=O)NC 819992707 583017193 /nfs/dbraw/zinc/01/71/93/583017193.db2.gz BTMHYVMIHUJFNA-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C#CCCNC(=O)c1[nH]cnc1C 819987067 583017244 /nfs/dbraw/zinc/01/72/44/583017244.db2.gz NJJBPBUSQBCVCS-UHFFFAOYSA-N 0 0 177.207 0.471 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H]1C[C@@H](O)C1 820111390 583018142 /nfs/dbraw/zinc/01/81/42/583018142.db2.gz PELKOXYJVWEVIH-KNVOCYPGSA-N 0 0 189.642 0.626 20 30 ACEDRN CC(C)C#CC(=O)N1CCO[C@@H](C)C1 820147523 583018170 /nfs/dbraw/zinc/01/81/70/583018170.db2.gz VOLYVUXGGNKBNX-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN C[C@@]1(C#N)CCC[N@H+](CC(=O)[O-])C1 820199972 583018191 /nfs/dbraw/zinc/01/81/91/583018191.db2.gz RLBPPAJAGOURDB-VIFPVBQESA-N 0 0 182.223 0.697 20 30 ACEDRN CC(C)C#CC(=O)N1CCO[C@H](C)C1 820147524 583018317 /nfs/dbraw/zinc/01/83/17/583018317.db2.gz VOLYVUXGGNKBNX-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCNC(=O)N(C)[C@H](CC)CO 820208624 583018636 /nfs/dbraw/zinc/01/86/36/583018636.db2.gz QIVVZIGFGKRNTD-MRVPVSSYSA-N 0 0 184.239 0.032 20 30 ACEDRN C[C@]1(C#N)CCC[N@H+](CC(=O)[O-])C1 820199971 583018647 /nfs/dbraw/zinc/01/86/47/583018647.db2.gz RLBPPAJAGOURDB-SECBINFHSA-N 0 0 182.223 0.697 20 30 ACEDRN CC1(C#N)CC[NH+](CC(=O)[O-])CC1 820206009 583018665 /nfs/dbraw/zinc/01/86/65/583018665.db2.gz MXDKWNGOAXDIQT-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN C#CCNC(=O)NC(CF)CF 820208254 583018693 /nfs/dbraw/zinc/01/86/93/583018693.db2.gz LNRBVSSLIFXDOT-UHFFFAOYSA-N 0 0 176.166 0.226 20 30 ACEDRN C#CCNC(=O)NCC1(CC)COC1 820207484 583018700 /nfs/dbraw/zinc/01/87/00/583018700.db2.gz FGJAJACNRKMIBN-UHFFFAOYSA-N 0 0 196.250 0.345 20 30 ACEDRN C[C@@H]1CC(=NNCCC(=O)[O-])CN1C 820221760 583018848 /nfs/dbraw/zinc/01/88/48/583018848.db2.gz UJLMJODIYPDHBL-SSDOTTSWSA-N 0 0 199.254 0.131 20 30 ACEDRN C#CCNC(=O)NCc1cnc(C)o1 820209633 583018916 /nfs/dbraw/zinc/01/89/16/583018916.db2.gz YTZZYYKXCFMTHN-UHFFFAOYSA-N 0 0 193.206 0.415 20 30 ACEDRN C#CCNC(=O)NCCC(C)(C)CO 820209121 583018968 /nfs/dbraw/zinc/01/89/68/583018968.db2.gz VLAJGWBYYOMDCA-UHFFFAOYSA-N 0 0 198.266 0.327 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H](CC)CO 820208625 583018983 /nfs/dbraw/zinc/01/89/83/583018983.db2.gz QIVVZIGFGKRNTD-QMMMGPOBSA-N 0 0 184.239 0.032 20 30 ACEDRN C=C=CCNC(=O)CSCC#N 820199370 583018985 /nfs/dbraw/zinc/01/89/85/583018985.db2.gz PQUPPHNSCBBROG-UHFFFAOYSA-N 0 0 182.248 0.700 20 30 ACEDRN C[C@H]1CC(=NNCCC(=O)[O-])CN1C 820221761 583019106 /nfs/dbraw/zinc/01/91/06/583019106.db2.gz UJLMJODIYPDHBL-ZETCQYMHSA-N 0 0 199.254 0.131 20 30 ACEDRN C#CCNC(=O)N(C)CCCCOC 820208656 583019158 /nfs/dbraw/zinc/01/91/58/583019158.db2.gz RSHIIOSANQVGPW-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C#CCNC(=O)N[C@H](C)CCCCO 820208626 583019166 /nfs/dbraw/zinc/01/91/66/583019166.db2.gz QIXOPJQIVZKRMJ-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)NOC(C)C 820207949 583019257 /nfs/dbraw/zinc/01/92/57/583019257.db2.gz IYGOASZUBKZFII-UHFFFAOYSA-N 0 0 156.185 0.259 20 30 ACEDRN C#CCNC(=O)N(C)CC(C)(C)C#N 820208068 583019271 /nfs/dbraw/zinc/01/92/71/583019271.db2.gz LDFHPMJESGDFDN-UHFFFAOYSA-N 0 0 193.250 0.811 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)CCCCO 820208627 583019278 /nfs/dbraw/zinc/01/92/78/583019278.db2.gz QIXOPJQIVZKRMJ-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)NCCC1(CO)CC1 820207282 583019286 /nfs/dbraw/zinc/01/92/86/583019286.db2.gz CEJLVKPGFJPYJV-UHFFFAOYSA-N 0 0 196.250 0.081 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CC)[C@@H](C)O 820399255 583019568 /nfs/dbraw/zinc/01/95/68/583019568.db2.gz CIVMLLBRSBUEIF-YIZRAAEISA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC(OCC)C1 820400299 583019640 /nfs/dbraw/zinc/01/96/40/583019640.db2.gz MKLGGYOQXOSZAL-MRVPVSSYSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1(CCO)CC1 820400444 583019726 /nfs/dbraw/zinc/01/97/26/583019726.db2.gz OEDBGYPCVMDQLQ-QMMMGPOBSA-N 0 0 196.250 0.222 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@@H](CO)C1 820394293 583019734 /nfs/dbraw/zinc/01/97/34/583019734.db2.gz IKKZRJFDVWGJIP-DTWKUNHWSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@@H](CO)C1 820394295 583019743 /nfs/dbraw/zinc/01/97/43/583019743.db2.gz IKKZRJFDVWGJIP-RKDXNWHRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC[C@H](C)O 820389470 583019788 /nfs/dbraw/zinc/01/97/88/583019788.db2.gz MLDITBKQEIRYEJ-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@H](CO)C1 820394294 583019795 /nfs/dbraw/zinc/01/97/95/583019795.db2.gz IKKZRJFDVWGJIP-IUCAKERBSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC[C@@H](C)O 820422553 583019800 /nfs/dbraw/zinc/01/98/00/583019800.db2.gz KSWNOSBOQBNRJR-RKDXNWHRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@H](F)C1 820399290 583019803 /nfs/dbraw/zinc/01/98/03/583019803.db2.gz DGMSGOHPTNKBSJ-SFYZADRCSA-N 0 0 184.214 0.762 20 30 ACEDRN C#CCN(C(=O)N[C@@H](C)C#C)C1CC1 820399036 583019806 /nfs/dbraw/zinc/01/98/06/583019806.db2.gz BHXDNUYTWRZPTA-VIFPVBQESA-N 0 0 190.246 0.815 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CC)[C@H](C)O 820399252 583019823 /nfs/dbraw/zinc/01/98/23/583019823.db2.gz CIVMLLBRSBUEIF-CIUDSAMLSA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@H](F)C1 820399291 583019826 /nfs/dbraw/zinc/01/98/26/583019826.db2.gz DGMSGOHPTNKBSJ-YUMQZZPRSA-N 0 0 184.214 0.762 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1(CCO)CC1 820400442 583019837 /nfs/dbraw/zinc/01/98/37/583019837.db2.gz OEDBGYPCVMDQLQ-MRVPVSSYSA-N 0 0 196.250 0.222 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)[C@@H](C)CCO 820395470 583019860 /nfs/dbraw/zinc/01/98/60/583019860.db2.gz WXYLTRXRHKXZFC-BDAKNGLRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#CCN(C(=O)N[C@H](C)C#C)C1CC1 820399035 583019863 /nfs/dbraw/zinc/01/98/63/583019863.db2.gz BHXDNUYTWRZPTA-SECBINFHSA-N 0 0 190.246 0.815 20 30 ACEDRN C#CCCCNC(=O)[C@H]1C[C@@H](O)C1 820346214 583019875 /nfs/dbraw/zinc/01/98/75/583019875.db2.gz DNRHWVVYAJVJOE-DTORHVGOSA-N 0 0 181.235 0.287 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)[C@@H](CC)CO 820400324 583019879 /nfs/dbraw/zinc/01/98/79/583019879.db2.gz MRBHIYGBWXDWNK-IUCAKERBSA-N 0 0 198.266 0.420 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H](C)C#C 820399962 583019921 /nfs/dbraw/zinc/01/99/21/583019921.db2.gz KBCANHFJAWQGME-QMMMGPOBSA-N 0 0 164.208 0.283 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1(COC)CC1 820422428 583019964 /nfs/dbraw/zinc/01/99/64/583019964.db2.gz HYLACUKHDKPIBG-MRVPVSSYSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)[C@H](C)CCO 820395474 583019991 /nfs/dbraw/zinc/01/99/91/583019991.db2.gz WXYLTRXRHKXZFC-RKDXNWHRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)[C@@H](CC)CO 820400322 583020225 /nfs/dbraw/zinc/02/02/25/583020225.db2.gz MRBHIYGBWXDWNK-BDAKNGLRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCC[C@@H](O)C1 820394673 583020056 /nfs/dbraw/zinc/02/00/56/583020056.db2.gz NKQJHVFVHPWSMV-DTWKUNHWSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)[C@H](CC)CO 820400323 583020075 /nfs/dbraw/zinc/02/00/75/583020075.db2.gz MRBHIYGBWXDWNK-DTWKUNHWSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC(OCC)C1 820400300 583020096 /nfs/dbraw/zinc/02/00/96/583020096.db2.gz MKLGGYOQXOSZAL-QMMMGPOBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@H](CO)C1 820394292 583020136 /nfs/dbraw/zinc/02/01/36/583020136.db2.gz IKKZRJFDVWGJIP-BDAKNGLRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](CC)[C@@H](C)O 820399253 583020148 /nfs/dbraw/zinc/02/01/48/583020148.db2.gz CIVMLLBRSBUEIF-DJLDLDEBSA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC[C@H](C)O 820389469 583020168 /nfs/dbraw/zinc/02/01/68/583020168.db2.gz MLDITBKQEIRYEJ-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC[C@H](C)O 820422551 583020175 /nfs/dbraw/zinc/02/01/75/583020175.db2.gz KSWNOSBOQBNRJR-IUCAKERBSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)[C@@H](C)CCO 820395473 583020180 /nfs/dbraw/zinc/02/01/80/583020180.db2.gz WXYLTRXRHKXZFC-IUCAKERBSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C[C@@H](C)O 820398978 583020182 /nfs/dbraw/zinc/02/01/82/583020182.db2.gz ARSVTFFPKJFWKT-HTQZYQBOSA-N 0 0 184.239 0.030 20 30 ACEDRN C#CCN(C)C(=O)N[C@H](C)C#C 820399955 583020188 /nfs/dbraw/zinc/02/01/88/583020188.db2.gz KBCANHFJAWQGME-MRVPVSSYSA-N 0 0 164.208 0.283 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](CC)[C@H](C)O 820399254 583020199 /nfs/dbraw/zinc/02/01/99/583020199.db2.gz CIVMLLBRSBUEIF-XHNCKOQMSA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C[C@@H](C)O 820398979 583020234 /nfs/dbraw/zinc/02/02/34/583020234.db2.gz ARSVTFFPKJFWKT-JGVFFNPUSA-N 0 0 184.239 0.030 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](O)CC 820393863 583020239 /nfs/dbraw/zinc/02/02/39/583020239.db2.gz AKRSXHJGQAORHF-JGVFFNPUSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@@H](F)C1 820399289 583020244 /nfs/dbraw/zinc/02/02/44/583020244.db2.gz DGMSGOHPTNKBSJ-JGVFFNPUSA-N 0 0 184.214 0.762 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)[C@H](C)CCO 820395471 583020246 /nfs/dbraw/zinc/02/02/46/583020246.db2.gz WXYLTRXRHKXZFC-DTWKUNHWSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCC[C@@H](O)C1 820394674 583020252 /nfs/dbraw/zinc/02/02/52/583020252.db2.gz NKQJHVFVHPWSMV-RKDXNWHRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)[C@H](CC)CO 820400325 583020253 /nfs/dbraw/zinc/02/02/53/583020253.db2.gz MRBHIYGBWXDWNK-RKDXNWHRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#CCCCNC(=O)c1[nH]cnc1C 820347172 583020259 /nfs/dbraw/zinc/02/02/59/583020259.db2.gz XDWMDSKTICLZSB-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](O)CC 820393862 583020268 /nfs/dbraw/zinc/02/02/68/583020268.db2.gz AKRSXHJGQAORHF-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@@H](F)C1 820399288 583020286 /nfs/dbraw/zinc/02/02/86/583020286.db2.gz DGMSGOHPTNKBSJ-HTQZYQBOSA-N 0 0 184.214 0.762 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1(COC)CC1 820422429 583020288 /nfs/dbraw/zinc/02/02/88/583020288.db2.gz HYLACUKHDKPIBG-QMMMGPOBSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)[C@H](C)CO 820413365 583020445 /nfs/dbraw/zinc/02/04/45/583020445.db2.gz YWSVJUZAVLPUJD-JGVFFNPUSA-N 0 0 184.239 0.030 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)[C@H](C)CO 820413364 583020483 /nfs/dbraw/zinc/02/04/83/583020483.db2.gz YWSVJUZAVLPUJD-HTQZYQBOSA-N 0 0 184.239 0.030 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC#CC 820401037 583020498 /nfs/dbraw/zinc/02/04/98/583020498.db2.gz VCLIVEKYBVDCDU-SECBINFHSA-N 0 0 178.235 0.673 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC[C@H](C)O 820412913 583020504 /nfs/dbraw/zinc/02/05/04/583020504.db2.gz RFXDPAJFZIGWGC-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCCOCC1 820427604 583020518 /nfs/dbraw/zinc/02/05/18/583020518.db2.gz IQBSUTIKGFVFKC-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](C)OC 820412895 583020533 /nfs/dbraw/zinc/02/05/33/583020533.db2.gz REAHYSWATCKJOF-HTQZYQBOSA-N 0 0 184.239 0.342 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)C[C@H](C)O 820416877 583020536 /nfs/dbraw/zinc/02/05/36/583020536.db2.gz LCHUEXDWUUBDDY-YIZRAAEISA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C[C@H](C)O 820421958 583020579 /nfs/dbraw/zinc/02/05/79/583020579.db2.gz ARSVTFFPKJFWKT-YUMQZZPRSA-N 0 0 184.239 0.030 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(CC)CCOC 820405861 583020591 /nfs/dbraw/zinc/02/05/91/583020591.db2.gz KMZJXUCZWJAQCH-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN CCN(CC(C)=O)C(=O)C(C)(C)C#N 820424010 583020604 /nfs/dbraw/zinc/02/06/04/583020604.db2.gz LQUMUETVQTUOTJ-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@@](C)(O)C1 820413298 583020640 /nfs/dbraw/zinc/02/06/40/583020640.db2.gz XRJFEECSIYYJHM-PSASIEDQSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC[C@H](C)O 820412911 583020643 /nfs/dbraw/zinc/02/06/43/583020643.db2.gz RFXDPAJFZIGWGC-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC(C)(OC)C1 820416921 583020651 /nfs/dbraw/zinc/02/06/51/583020651.db2.gz MIIQMDUPMZFZFE-QMMMGPOBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](C)OC 820412908 583020654 /nfs/dbraw/zinc/02/06/54/583020654.db2.gz REAHYSWATCKJOF-JGVFFNPUSA-N 0 0 184.239 0.342 20 30 ACEDRN C#C[C@H](C)NC(=O)N1C[C@@H](O)C[C@@H]1C 820411442 583020656 /nfs/dbraw/zinc/02/06/56/583020656.db2.gz FXLGBIOQUHPVEM-CIUDSAMLSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@H](C)NC(=O)N(CC)CCOC 820405862 583020672 /nfs/dbraw/zinc/02/06/72/583020672.db2.gz KMZJXUCZWJAQCH-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC[C@@H](O)CC 820421935 583020673 /nfs/dbraw/zinc/02/06/73/583020673.db2.gz AJKLDBTWPJUNPT-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@](C)(O)C1 820413300 583020697 /nfs/dbraw/zinc/02/06/97/583020697.db2.gz XRJFEECSIYYJHM-SCZZXKLOSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCCCCO 820413234 583020705 /nfs/dbraw/zinc/02/07/05/583020705.db2.gz WGHQWDLGIWJSHQ-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)C[C@@H](C)O 820416875 583020720 /nfs/dbraw/zinc/02/07/20/583020720.db2.gz LCHUEXDWUUBDDY-DJLDLDEBSA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CCOCC 820423811 583020728 /nfs/dbraw/zinc/02/07/28/583020728.db2.gz WTBMZSXNWRFZCO-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC[C@H](O)CC 820421938 583020734 /nfs/dbraw/zinc/02/07/34/583020734.db2.gz AJKLDBTWPJUNPT-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)N1C[C@@H](O)C[C@H]1C 820411454 583020741 /nfs/dbraw/zinc/02/07/41/583020741.db2.gz FXLGBIOQUHPVEM-YIZRAAEISA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCCCO1 820412732 583020745 /nfs/dbraw/zinc/02/07/45/583020745.db2.gz OXQMTQCRKXXSBJ-MRVPVSSYSA-N 0 0 182.223 0.745 20 30 ACEDRN C#C[C@H](C)NC(=O)N(CC)CCCO 820427516 583020748 /nfs/dbraw/zinc/02/07/48/583020748.db2.gz HWWKFIYLYFASFD-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)OC 820416839 583020756 /nfs/dbraw/zinc/02/07/56/583020756.db2.gz KOLPMICEPZKSTD-ZCFIWIBFSA-N 0 0 156.185 0.211 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC[C@@H](C)O 820412912 583020758 /nfs/dbraw/zinc/02/07/58/583020758.db2.gz RFXDPAJFZIGWGC-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(CC)CCO 820436353 583020762 /nfs/dbraw/zinc/02/07/62/583020762.db2.gz VWOKBLVRWURYDG-MRVPVSSYSA-N 0 0 184.239 0.032 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CCOCC 820423812 583020765 /nfs/dbraw/zinc/02/07/65/583020765.db2.gz WTBMZSXNWRFZCO-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@@H](O)[C@H]1C 820401317 583020771 /nfs/dbraw/zinc/02/07/71/583020771.db2.gz YFFJAXGXIPLITG-IWSPIJDZSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCCOCC1 820427605 583020776 /nfs/dbraw/zinc/02/07/76/583020776.db2.gz IQBSUTIKGFVFKC-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCCCO1 820412733 583020778 /nfs/dbraw/zinc/02/07/78/583020778.db2.gz OXQMTQCRKXXSBJ-QMMMGPOBSA-N 0 0 182.223 0.745 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)C[C@@H](C)O 820416876 583020781 /nfs/dbraw/zinc/02/07/81/583020781.db2.gz LCHUEXDWUUBDDY-XHNCKOQMSA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@]1(C)CCOC1 820423486 583020786 /nfs/dbraw/zinc/02/07/86/583020786.db2.gz VBQSNUMRPJPYLQ-PSASIEDQSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC(C)(C)COC 820427607 583020793 /nfs/dbraw/zinc/02/07/93/583020793.db2.gz ISSBVIRRQGYTBF-MRVPVSSYSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@@](C)(O)C1 820413301 583020803 /nfs/dbraw/zinc/02/08/03/583020803.db2.gz XRJFEECSIYYJHM-WCBMZHEXSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCCCO 820413122 583020810 /nfs/dbraw/zinc/02/08/10/583020810.db2.gz VCHLRHZRXMCONJ-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C1CC1 820435964 583021658 /nfs/dbraw/zinc/02/16/58/583021658.db2.gz QSZQWCWBKVBZBD-SSDOTTSWSA-N 0 0 166.224 0.812 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC[C@@H](C)O 820412914 583020830 /nfs/dbraw/zinc/02/08/30/583020830.db2.gz RFXDPAJFZIGWGC-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC[C@H](C)O 820422548 583020835 /nfs/dbraw/zinc/02/08/35/583020835.db2.gz KSWNOSBOQBNRJR-BDAKNGLRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@]1(C)CCOC1 820423493 583020840 /nfs/dbraw/zinc/02/08/40/583020840.db2.gz VBQSNUMRPJPYLQ-WPRPVWTQSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)OC 820416838 583020845 /nfs/dbraw/zinc/02/08/45/583020845.db2.gz KOLPMICEPZKSTD-LURJTMIESA-N 0 0 156.185 0.211 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)C[C@H](C)O 820416874 583020849 /nfs/dbraw/zinc/02/08/49/583020849.db2.gz LCHUEXDWUUBDDY-CIUDSAMLSA-N 0 0 198.266 0.467 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCCCO 820413121 583020857 /nfs/dbraw/zinc/02/08/57/583020857.db2.gz VCHLRHZRXMCONJ-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC[C@H](O)CC 820421936 583020863 /nfs/dbraw/zinc/02/08/63/583020863.db2.gz AJKLDBTWPJUNPT-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC(C)(OC)C1 820416920 583020867 /nfs/dbraw/zinc/02/08/67/583020867.db2.gz MIIQMDUPMZFZFE-MRVPVSSYSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@]1(C)CCOC1 820423490 583020870 /nfs/dbraw/zinc/02/08/70/583020870.db2.gz VBQSNUMRPJPYLQ-WCBMZHEXSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](C)NC(=O)N(CC)CCO 820436354 583020881 /nfs/dbraw/zinc/02/08/81/583020881.db2.gz VWOKBLVRWURYDG-QMMMGPOBSA-N 0 0 184.239 0.032 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@@H](OC)C1 820426904 583020889 /nfs/dbraw/zinc/02/08/89/583020889.db2.gz AQFWVQFLQNKZLA-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(C)(C)CO 820423315 583020905 /nfs/dbraw/zinc/02/09/05/583020905.db2.gz SXFXICQNRZJIDG-MRVPVSSYSA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C[C@H](C)O 820421957 583020907 /nfs/dbraw/zinc/02/09/07/583020907.db2.gz ARSVTFFPKJFWKT-SFYZADRCSA-N 0 0 184.239 0.030 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CCCO 820413386 583020911 /nfs/dbraw/zinc/02/09/11/583020911.db2.gz ZLPDQHNDJLHLJL-QMMMGPOBSA-N 0 0 184.239 0.032 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1(CO)CCC1 820417544 583020912 /nfs/dbraw/zinc/02/09/12/583020912.db2.gz ZYULZHBUVREVMB-QMMMGPOBSA-N 0 0 196.250 0.222 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC[C@@H](O)CC 820421937 583020918 /nfs/dbraw/zinc/02/09/18/583020918.db2.gz AJKLDBTWPJUNPT-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](C)OC 820412909 583020931 /nfs/dbraw/zinc/02/09/31/583020931.db2.gz REAHYSWATCKJOF-SFYZADRCSA-N 0 0 184.239 0.342 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](C)OC 820412910 583020938 /nfs/dbraw/zinc/02/09/38/583020938.db2.gz REAHYSWATCKJOF-YUMQZZPRSA-N 0 0 184.239 0.342 20 30 ACEDRN C#C[C@H](C)NC(=O)NC(C)(C)COC 820427608 583020949 /nfs/dbraw/zinc/02/09/49/583020949.db2.gz ISSBVIRRQGYTBF-QMMMGPOBSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCC[C@H](O)C1 820412530 583020961 /nfs/dbraw/zinc/02/09/61/583020961.db2.gz NKQJHVFVHPWSMV-IUCAKERBSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)N1C[C@H](O)C[C@H]1C 820411451 583020977 /nfs/dbraw/zinc/02/09/77/583020977.db2.gz FXLGBIOQUHPVEM-DJLDLDEBSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1(CO)CCC1 820417543 583020981 /nfs/dbraw/zinc/02/09/81/583020981.db2.gz ZYULZHBUVREVMB-MRVPVSSYSA-N 0 0 196.250 0.222 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(CC)CCCO 820427514 583020988 /nfs/dbraw/zinc/02/09/88/583020988.db2.gz HWWKFIYLYFASFD-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C1CC(O)C1 820416736 583020997 /nfs/dbraw/zinc/02/09/97/583020997.db2.gz KJVNHUCEXKENRS-UEJVZZJDSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@](C)(O)C1 820413303 583021001 /nfs/dbraw/zinc/02/10/01/583021001.db2.gz XRJFEECSIYYJHM-WPRPVWTQSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CCCO 820413385 583021014 /nfs/dbraw/zinc/02/10/14/583021014.db2.gz ZLPDQHNDJLHLJL-MRVPVSSYSA-N 0 0 184.239 0.032 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC[C@@H](C)O 820422550 583021021 /nfs/dbraw/zinc/02/10/21/583021021.db2.gz KSWNOSBOQBNRJR-DTWKUNHWSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@@H](O)[C@H]1C 820401316 583021024 /nfs/dbraw/zinc/02/10/24/583021024.db2.gz YFFJAXGXIPLITG-DJLDLDEBSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@]1(C)CCOC1 820423488 583021035 /nfs/dbraw/zinc/02/10/35/583021035.db2.gz VBQSNUMRPJPYLQ-SCZZXKLOSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(C)(C)CO 820423331 583021037 /nfs/dbraw/zinc/02/10/37/583021037.db2.gz SXFXICQNRZJIDG-QMMMGPOBSA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@H](C)NC(=O)N1C[C@H](O)C[C@@H]1C 820411453 583021046 /nfs/dbraw/zinc/02/10/46/583021046.db2.gz FXLGBIOQUHPVEM-XHNCKOQMSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCC[C@H](O)C1 820412528 583021049 /nfs/dbraw/zinc/02/10/49/583021049.db2.gz NKQJHVFVHPWSMV-BDAKNGLRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC#CC 820401038 583021058 /nfs/dbraw/zinc/02/10/58/583021058.db2.gz VCLIVEKYBVDCDU-VIFPVBQESA-N 0 0 178.235 0.673 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCCCCO 820413236 583021062 /nfs/dbraw/zinc/02/10/62/583021062.db2.gz WGHQWDLGIWJSHQ-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C1CC(O)C1 820416734 583021068 /nfs/dbraw/zinc/02/10/68/583021068.db2.gz KJVNHUCEXKENRS-AFPNSQJFSA-N 0 0 196.250 0.173 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@@H](OC)C1 820426905 583021089 /nfs/dbraw/zinc/02/10/89/583021089.db2.gz AQFWVQFLQNKZLA-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C[C@@H](C)C#N 820441921 583021236 /nfs/dbraw/zinc/02/12/36/583021236.db2.gz ZSTKYVDOUPDRRI-IUCAKERBSA-N 0 0 193.250 0.809 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC1(O)CCC1 820436017 583021256 /nfs/dbraw/zinc/02/12/56/583021256.db2.gz QWEYVKBNSJIFMO-MRVPVSSYSA-N 0 0 196.250 0.222 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCC[C@@H]1CO 820435285 583021281 /nfs/dbraw/zinc/02/12/81/583021281.db2.gz HPUFAAKPBCKPRB-DTWKUNHWSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@](C)(O)CC 820436363 583021360 /nfs/dbraw/zinc/02/13/60/583021360.db2.gz VZMNPBSYILCLNZ-WPRPVWTQSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](O)C1CC1 820435931 583021372 /nfs/dbraw/zinc/02/13/72/583021372.db2.gz QEHSINXTRNGMPQ-IONNQARKSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](O)CCC 820435769 583021416 /nfs/dbraw/zinc/02/14/16/583021416.db2.gz NNABWIFLQBSZEY-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](O)CCC 820435766 583021425 /nfs/dbraw/zinc/02/14/25/583021425.db2.gz NNABWIFLQBSZEY-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCC(O)CC1 820441111 583021462 /nfs/dbraw/zinc/02/14/62/583021462.db2.gz ROQMCDBSKUPCPJ-QMMMGPOBSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC1(CO)CC1 820428314 583021471 /nfs/dbraw/zinc/02/14/71/583021471.db2.gz PJVITLVCTDVWKV-QMMMGPOBSA-N 0 0 196.250 0.080 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(C)(C)O 820435761 583021489 /nfs/dbraw/zinc/02/14/89/583021489.db2.gz NJKXFLVFGXRDCD-ZETCQYMHSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC1(O)CCC1 820436018 583021512 /nfs/dbraw/zinc/02/15/12/583021512.db2.gz QWEYVKBNSJIFMO-QMMMGPOBSA-N 0 0 196.250 0.222 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(CCO)C1CC1 820441082 583021535 /nfs/dbraw/zinc/02/15/35/583021535.db2.gz RKWGYAUWTUHLMC-MRVPVSSYSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@](C)(O)CC 820436362 583021538 /nfs/dbraw/zinc/02/15/38/583021538.db2.gz VZMNPBSYILCLNZ-WCBMZHEXSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCC[C@H]1CO 820435284 583021554 /nfs/dbraw/zinc/02/15/54/583021554.db2.gz HPUFAAKPBCKPRB-BDAKNGLRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](O)C1CC1 820435930 583021563 /nfs/dbraw/zinc/02/15/63/583021563.db2.gz QEHSINXTRNGMPQ-CBAPKCEASA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@H]1C 820441007 583021587 /nfs/dbraw/zinc/02/15/87/583021587.db2.gz QMPACQOLYXRGBU-JGVFFNPUSA-N 0 0 166.224 0.812 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](O)CCC 820435767 583021591 /nfs/dbraw/zinc/02/15/91/583021591.db2.gz NNABWIFLQBSZEY-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@](C)(O)CC 820436360 583021625 /nfs/dbraw/zinc/02/16/25/583021625.db2.gz VZMNPBSYILCLNZ-PSASIEDQSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](O)CCC 820435768 583021629 /nfs/dbraw/zinc/02/16/29/583021629.db2.gz NNABWIFLQBSZEY-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](C)NC(=O)N(CCO)C1CC1 820441085 583021640 /nfs/dbraw/zinc/02/16/40/583021640.db2.gz RKWGYAUWTUHLMC-QMMMGPOBSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C1CC1 820435965 583021661 /nfs/dbraw/zinc/02/16/61/583021661.db2.gz QSZQWCWBKVBZBD-ZETCQYMHSA-N 0 0 166.224 0.812 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCC(O)CC1 820441110 583021667 /nfs/dbraw/zinc/02/16/67/583021667.db2.gz ROQMCDBSKUPCPJ-MRVPVSSYSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCC[C@H]1CO 820435286 583021674 /nfs/dbraw/zinc/02/16/74/583021674.db2.gz HPUFAAKPBCKPRB-IUCAKERBSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@H]1C 820441006 583021689 /nfs/dbraw/zinc/02/16/89/583021689.db2.gz QMPACQOLYXRGBU-HTQZYQBOSA-N 0 0 166.224 0.812 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C[C@H](C)C#N 820441922 583021705 /nfs/dbraw/zinc/02/17/05/583021705.db2.gz ZSTKYVDOUPDRRI-RKDXNWHRSA-N 0 0 193.250 0.809 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC1(CO)CC1 820428312 583021724 /nfs/dbraw/zinc/02/17/24/583021724.db2.gz PJVITLVCTDVWKV-MRVPVSSYSA-N 0 0 196.250 0.080 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC(C)(C)O 820428680 583021769 /nfs/dbraw/zinc/02/17/69/583021769.db2.gz REOFLKLQTKBJEH-QMMMGPOBSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC(C)(C)O 820428678 583021778 /nfs/dbraw/zinc/02/17/78/583021778.db2.gz REOFLKLQTKBJEH-MRVPVSSYSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(CCC)CCO 820441393 583021788 /nfs/dbraw/zinc/02/17/88/583021788.db2.gz UHCPIQMEIAGPAL-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](O)C1CC1 820435932 583021790 /nfs/dbraw/zinc/02/17/90/583021790.db2.gz QEHSINXTRNGMPQ-VXNVDRBHSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C[C@H](C)C#N 820441919 583021821 /nfs/dbraw/zinc/02/18/21/583021821.db2.gz ZSTKYVDOUPDRRI-BDAKNGLRSA-N 0 0 193.250 0.809 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCC[C@@H]1CO 820435287 583021828 /nfs/dbraw/zinc/02/18/28/583021828.db2.gz HPUFAAKPBCKPRB-RKDXNWHRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(C)(C)O 820435760 583021843 /nfs/dbraw/zinc/02/18/43/583021843.db2.gz NJKXFLVFGXRDCD-SSDOTTSWSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@](C)(O)CC 820436361 583021871 /nfs/dbraw/zinc/02/18/71/583021871.db2.gz VZMNPBSYILCLNZ-SCZZXKLOSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](O)C1CC1 820435929 583021877 /nfs/dbraw/zinc/02/18/77/583021877.db2.gz QEHSINXTRNGMPQ-APPZFPTMSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C[C@@H](C)C#N 820441920 583021890 /nfs/dbraw/zinc/02/18/90/583021890.db2.gz ZSTKYVDOUPDRRI-DTWKUNHWSA-N 0 0 193.250 0.809 20 30 ACEDRN C#C[C@H](C)NC(=O)N(CCC)CCO 820441394 583021906 /nfs/dbraw/zinc/02/19/06/583021906.db2.gz UHCPIQMEIAGPAL-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC[C@@H]1C 820441010 583021911 /nfs/dbraw/zinc/02/19/11/583021911.db2.gz QMPACQOLYXRGBU-YUMQZZPRSA-N 0 0 166.224 0.812 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC[C@@H]1C 820441009 583021916 /nfs/dbraw/zinc/02/19/16/583021916.db2.gz QMPACQOLYXRGBU-SFYZADRCSA-N 0 0 166.224 0.812 20 30 ACEDRN CON(C)C(=O)C#CC(C)C 820501104 583022167 /nfs/dbraw/zinc/02/21/67/583022167.db2.gz TYDKDJGQZQCVSZ-UHFFFAOYSA-N 0 0 155.197 0.666 20 30 ACEDRN CC[C@@](C)(O)C(=O)N1CC(C#N)C1 820507511 583022389 /nfs/dbraw/zinc/02/23/89/583022389.db2.gz SIWGTSYSSJFEHV-SECBINFHSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@](C)(O)C(=O)N1CC(C#N)C1 820507512 583022496 /nfs/dbraw/zinc/02/24/96/583022496.db2.gz SIWGTSYSSJFEHV-VIFPVBQESA-N 0 0 182.223 0.129 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)N[C@H](C)CO 820631309 583023267 /nfs/dbraw/zinc/02/32/67/583023267.db2.gz XYNLHPCLPCRQOQ-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN CCC[C@H](O)C(=O)N1CC(C#N)C1 820507074 583022813 /nfs/dbraw/zinc/02/28/13/583022813.db2.gz NZUQLHWKYLQZRC-QMMMGPOBSA-N 0 0 182.223 0.129 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NCCCO 820631226 583023142 /nfs/dbraw/zinc/02/31/42/583023142.db2.gz VXFRRQWCDHAYNE-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#C[C@H](CCC)NC(=O)N[C@H](C)CO 820631310 583023246 /nfs/dbraw/zinc/02/32/46/583023246.db2.gz XYNLHPCLPCRQOQ-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NCCCO 820631224 583023536 /nfs/dbraw/zinc/02/35/36/583023536.db2.gz VXFRRQWCDHAYNE-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)N(C)OC 820654619 583023921 /nfs/dbraw/zinc/02/39/21/583023921.db2.gz PWJKEUYRIMSZBQ-QMMMGPOBSA-N 0 0 184.239 0.991 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)N(C)CCO 820645849 583023983 /nfs/dbraw/zinc/02/39/83/583023983.db2.gz CAVDLONRNYXSLY-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NC[C@@H](C)O 820660087 583024063 /nfs/dbraw/zinc/02/40/63/583024063.db2.gz GDVWOJGAPOSJGZ-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NC[C@H](C)O 820654086 583024070 /nfs/dbraw/zinc/02/40/70/583024070.db2.gz GDVWOJGAPOSJGZ-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](CCC)NC(=O)N(C)CCO 820645848 583024089 /nfs/dbraw/zinc/02/40/89/583024089.db2.gz CAVDLONRNYXSLY-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NC[C@@H](C)O 820660088 583024151 /nfs/dbraw/zinc/02/41/51/583024151.db2.gz GDVWOJGAPOSJGZ-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](CCC)NC(=O)N(C)OC 820654618 583024200 /nfs/dbraw/zinc/02/42/00/583024200.db2.gz PWJKEUYRIMSZBQ-MRVPVSSYSA-N 0 0 184.239 0.991 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NC[C@H](C)O 820654085 583024333 /nfs/dbraw/zinc/02/43/33/583024333.db2.gz GDVWOJGAPOSJGZ-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN CC#CCn1c(Cl)cncc1=O 820695897 583024472 /nfs/dbraw/zinc/02/44/72/583024472.db2.gz OMRFZYKGYVOXSR-UHFFFAOYSA-N 0 0 182.610 0.920 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](O)CCC 820818739 583024797 /nfs/dbraw/zinc/02/47/97/583024797.db2.gz DKGQDGDEJWCCHJ-VIFPVBQESA-N 0 0 183.251 0.629 20 30 ACEDRN C=C[C@@H](C)NC(=O)CN1CCOC1=O 820770554 583024830 /nfs/dbraw/zinc/02/48/30/583024830.db2.gz WNODEMZKUSUQMR-SSDOTTSWSA-N 0 0 198.222 0.129 20 30 ACEDRN C=CCCNC(=O)N[C@@H]1CC[C@H]1O 820762078 583024860 /nfs/dbraw/zinc/02/48/60/583024860.db2.gz WWOOHORXICIIFW-HTQZYQBOSA-N 0 0 184.239 0.385 20 30 ACEDRN COC(=O)CCNC(=O)C#CC(C)C 820816958 583024913 /nfs/dbraw/zinc/02/49/13/583024913.db2.gz RTRQXKNMTSLAGL-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C=C[C@H](C)NC(=O)CN1CCOC1=O 820770555 583024935 /nfs/dbraw/zinc/02/49/35/583024935.db2.gz WNODEMZKUSUQMR-ZETCQYMHSA-N 0 0 198.222 0.129 20 30 ACEDRN CC(C)C#CC(=O)N1CCC(=O)CC1 820771158 583025026 /nfs/dbraw/zinc/02/50/26/583025026.db2.gz ILRQHUOQILFQQF-UHFFFAOYSA-N 0 0 193.246 0.837 20 30 ACEDRN CC#CCN(C)C(=O)[C@@](C)(O)CC 820778564 583025080 /nfs/dbraw/zinc/02/50/80/583025080.db2.gz JKOADHQVEUTZKZ-JTQLQIEISA-N 0 0 183.251 0.629 20 30 ACEDRN C=CCCNC(=O)N(C)OC 820766024 583025120 /nfs/dbraw/zinc/02/51/20/583025120.db2.gz WEIGOFBESBGRTN-UHFFFAOYSA-N 0 0 158.201 0.765 20 30 ACEDRN CC#CCN(C)C(=O)[C@](C)(O)CC 820778565 583025126 /nfs/dbraw/zinc/02/51/26/583025126.db2.gz JKOADHQVEUTZKZ-SNVBAGLBSA-N 0 0 183.251 0.629 20 30 ACEDRN COC(=O)[C@H](C)NC(=O)C#CC(C)C 820771418 583025134 /nfs/dbraw/zinc/02/51/34/583025134.db2.gz NCJOPBOSNPABKB-QMMMGPOBSA-N 0 0 197.234 0.324 20 30 ACEDRN COC(=O)CN(C)C(=O)C#CC(C)C 820833886 583025278 /nfs/dbraw/zinc/02/52/78/583025278.db2.gz LFYODHYUISYGRA-UHFFFAOYSA-N 0 0 197.234 0.277 20 30 ACEDRN C=CCCNC(=O)N1CC[C@@H](OC)C1 820765449 583025303 /nfs/dbraw/zinc/02/53/03/583025303.db2.gz MVHTYGAYKLASOJ-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C#CCCCCNC(=O)[C@H]1C[C@@H](O)C1 820837737 583025315 /nfs/dbraw/zinc/02/53/15/583025315.db2.gz NYLRSPPPDWPYJZ-AOOOYVTPSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1C=CCC1 821061657 583025916 /nfs/dbraw/zinc/02/59/16/583025916.db2.gz VCEQMZBIMLGUGA-VIFPVBQESA-N 0 0 178.235 0.980 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1C=CCC1 821061651 583026251 /nfs/dbraw/zinc/02/62/51/583026251.db2.gz VCEQMZBIMLGUGA-SECBINFHSA-N 0 0 178.235 0.980 20 30 ACEDRN C#CCN1CCn2cncc2C1 821270328 583027555 /nfs/dbraw/zinc/02/75/55/583027555.db2.gz KWTBQZDTJLPCBN-UHFFFAOYSA-N 0 0 161.208 0.332 20 30 ACEDRN CC(C)C#CC(=O)N(C)CCO 821346188 583027574 /nfs/dbraw/zinc/02/75/74/583027574.db2.gz WGIDBVDCRAQMLZ-UHFFFAOYSA-N 0 0 169.224 0.097 20 30 ACEDRN CC[C@@H](CO)NC(=O)C#CC(C)C 821345418 583027754 /nfs/dbraw/zinc/02/77/54/583027754.db2.gz BSOWFOWLGYEBBR-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN CC[C@H](CO)NC(=O)C#CC(C)C 821345417 583027946 /nfs/dbraw/zinc/02/79/46/583027946.db2.gz BSOWFOWLGYEBBR-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCN[C@@H](CCO)C(F)(F)F 821318241 583027989 /nfs/dbraw/zinc/02/79/89/583027989.db2.gz UVPSXZMITVRKNA-ZETCQYMHSA-N 0 0 195.184 0.913 20 30 ACEDRN C#CCN1CCc2nc[nH]c2C1 821270114 583027995 /nfs/dbraw/zinc/02/79/95/583027995.db2.gz IQGKVVIXGSRSGD-UHFFFAOYSA-N 0 0 161.208 0.401 20 30 ACEDRN N#CCN[C@@H](CCO)C(F)(F)F 821318115 583028034 /nfs/dbraw/zinc/02/80/34/583028034.db2.gz RYKAGQYBGDFIPN-YFKPBYRVSA-N 0 0 182.145 0.413 20 30 ACEDRN C#CCN[C@H](CCO)C(F)(F)F 821317032 583028043 /nfs/dbraw/zinc/02/80/43/583028043.db2.gz FQTIVESFCCCDRB-ZCFIWIBFSA-N 0 0 181.157 0.523 20 30 ACEDRN CC(C)C#CC(=O)NCCCO 821346295 583028067 /nfs/dbraw/zinc/02/80/67/583028067.db2.gz XRRAEFCYDJLGCA-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN C#CCN[C@@H](CCO)C(F)(F)F 821317031 583028117 /nfs/dbraw/zinc/02/81/17/583028117.db2.gz FQTIVESFCCCDRB-LURJTMIESA-N 0 0 181.157 0.523 20 30 ACEDRN N#CCN[C@H](CCO)C(F)(F)F 821318114 583028248 /nfs/dbraw/zinc/02/82/48/583028248.db2.gz RYKAGQYBGDFIPN-RXMQYKEDSA-N 0 0 182.145 0.413 20 30 ACEDRN CC#CCN[C@H](CCO)C(F)(F)F 821318240 583028286 /nfs/dbraw/zinc/02/82/86/583028286.db2.gz UVPSXZMITVRKNA-SSDOTTSWSA-N 0 0 195.184 0.913 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H](C)O 821358956 583028386 /nfs/dbraw/zinc/02/83/86/583028386.db2.gz HIHAIQJZAUBVKB-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN CC(C)C#CC(=O)N1CCC[C@@H](O)C1 821360280 583028551 /nfs/dbraw/zinc/02/85/51/583028551.db2.gz SXTBJGFCJPYVEV-SNVBAGLBSA-N 0 0 195.262 0.629 20 30 ACEDRN C[C@H](C#N)CN(C)C[C@H]1CCC(=O)O1 821369067 583028572 /nfs/dbraw/zinc/02/85/72/583028572.db2.gz RYKQRRWDNJLBJC-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)CN(C)C[C@H]1CCC(=O)O1 821369065 583028717 /nfs/dbraw/zinc/02/87/17/583028717.db2.gz RYKQRRWDNJLBJC-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CCCN(CCO)C(=O)C#CC(C)C 821365889 583028856 /nfs/dbraw/zinc/02/88/56/583028856.db2.gz CTECHUFKOADPJT-UHFFFAOYSA-N 0 0 197.278 0.877 20 30 ACEDRN CCN(CCC#N)C[C@H]1CCC(=O)O1 821381437 583028888 /nfs/dbraw/zinc/02/88/88/583028888.db2.gz YYLBFQBDPFKEKM-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C[C@H](CC)CC(=O)Nn1ccnn1 821395602 583028918 /nfs/dbraw/zinc/02/89/18/583028918.db2.gz UPFFAYPKQUTQED-MRVPVSSYSA-N 0 0 194.238 0.951 20 30 ACEDRN C[C@@H](C#N)CN(C)C[C@@H]1CCC(=O)O1 821369066 583028937 /nfs/dbraw/zinc/02/89/37/583028937.db2.gz RYKQRRWDNJLBJC-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(CCC#N)C[C@@H]1CCC(=O)O1 821381438 583028963 /nfs/dbraw/zinc/02/89/63/583028963.db2.gz YYLBFQBDPFKEKM-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN C=C[C@@H](CC)CC(=O)Nn1ccnn1 821395603 583029024 /nfs/dbraw/zinc/02/90/24/583029024.db2.gz UPFFAYPKQUTQED-QMMMGPOBSA-N 0 0 194.238 0.951 20 30 ACEDRN C#CCNC(=O)[C@@H](O)CCCCC 822220845 583034525 /nfs/dbraw/zinc/03/45/25/583034525.db2.gz KMUSLXUVTDRYID-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)CO 821376506 583029186 /nfs/dbraw/zinc/02/91/86/583029186.db2.gz BWQAFRMCSUGWSC-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN CC(C)C#CC(=O)N1CCC(O)CC1 821366580 583029292 /nfs/dbraw/zinc/02/92/92/583029292.db2.gz MTWOJFGMGSWEFG-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C[C@H](C#N)CN(C)C[C@@H]1CCC(=O)O1 821369064 583029308 /nfs/dbraw/zinc/02/93/08/583029308.db2.gz RYKQRRWDNJLBJC-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(CCO)C(=O)C#CC(C)C 821352413 583029511 /nfs/dbraw/zinc/02/95/11/583029511.db2.gz KYFLIMPFNUNNAE-UHFFFAOYSA-N 0 0 183.251 0.487 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](C)CO 821376505 583029535 /nfs/dbraw/zinc/02/95/35/583029535.db2.gz BWQAFRMCSUGWSC-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN CC(C)C#CC(=O)N1CCC[C@H](O)C1 821360274 583029567 /nfs/dbraw/zinc/02/95/67/583029567.db2.gz SXTBJGFCJPYVEV-JTQLQIEISA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H](C)O 821358954 583029670 /nfs/dbraw/zinc/02/96/70/583029670.db2.gz HIHAIQJZAUBVKB-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H](C)CO 821567401 583029782 /nfs/dbraw/zinc/02/97/82/583029782.db2.gz MINXQDVYOWCJPU-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(CC)CCO 821566924 583029889 /nfs/dbraw/zinc/02/98/89/583029889.db2.gz ABJJXKFXSJWRSK-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@H](NC(=O)NC[C@@H](C)O)C(C)C 821567490 583029945 /nfs/dbraw/zinc/02/99/45/583029945.db2.gz OJMNAKSBQQTYFN-BDAKNGLRSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@H](C)O 821567357 583029969 /nfs/dbraw/zinc/02/99/69/583029969.db2.gz LFXVNJQUSOVTAR-JGVFFNPUSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCCCO 821566986 583029985 /nfs/dbraw/zinc/02/99/85/583029985.db2.gz BMJBJLXEYCLUFL-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CCN(CC)C(=O)NC[C@H](C)OC 821464542 583029991 /nfs/dbraw/zinc/02/99/91/583029991.db2.gz LVDXIIPVGRNFTN-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@@H](C)O 821567356 583029995 /nfs/dbraw/zinc/02/99/95/583029995.db2.gz LFXVNJQUSOVTAR-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(CC)CCO 821566925 583030020 /nfs/dbraw/zinc/03/00/20/583030020.db2.gz ABJJXKFXSJWRSK-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@@H](C)OC 821567524 583030027 /nfs/dbraw/zinc/03/00/27/583030027.db2.gz PGROJKLWVAWVSP-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN CC(C)C#CC(=O)N1CCOC[C@H]1C 821501427 583030045 /nfs/dbraw/zinc/03/00/45/583030045.db2.gz XEUMERSSHSUCHU-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](NC(=O)NC[C@H](C)O)C(C)C 821567492 583030058 /nfs/dbraw/zinc/03/00/58/583030058.db2.gz OJMNAKSBQQTYFN-IUCAKERBSA-N 0 0 198.266 0.324 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OC(=O)C(C)C 821560105 583030098 /nfs/dbraw/zinc/03/00/98/583030098.db2.gz HUSHVGGTCLFHRG-MRVPVSSYSA-N 0 0 197.234 0.324 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(C)CCCO 821567014 583030110 /nfs/dbraw/zinc/03/01/10/583030110.db2.gz BYVFOYRRWOSIQM-VIFPVBQESA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@H](NC(=O)N(C)CCO)C(C)C 821567064 583030139 /nfs/dbraw/zinc/03/01/39/583030139.db2.gz DGKOBMHTUQSDDY-VIFPVBQESA-N 0 0 198.266 0.278 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCCCO 821566987 583030142 /nfs/dbraw/zinc/03/01/42/583030142.db2.gz BMJBJLXEYCLUFL-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NC[C@H](C)OC 821454298 583030218 /nfs/dbraw/zinc/03/02/18/583030218.db2.gz GIEZVGHDBAJLAF-IUCAKERBSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(C)CCCO 821567013 583030304 /nfs/dbraw/zinc/03/03/04/583030304.db2.gz BYVFOYRRWOSIQM-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NC[C@H](C)OC 821454277 583030316 /nfs/dbraw/zinc/03/03/16/583030316.db2.gz GIEZVGHDBAJLAF-BDAKNGLRSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@@H](NC(=O)NC[C@@H](C)O)C(C)C 821567493 583030323 /nfs/dbraw/zinc/03/03/23/583030323.db2.gz OJMNAKSBQQTYFN-RKDXNWHRSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H](C)CO 821567402 583030363 /nfs/dbraw/zinc/03/03/63/583030363.db2.gz MINXQDVYOWCJPU-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@@H](NC(=O)N(C)CCO)C(C)C 821567063 583030366 /nfs/dbraw/zinc/03/03/66/583030366.db2.gz DGKOBMHTUQSDDY-SECBINFHSA-N 0 0 198.266 0.278 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H](C)OC 821455197 583030386 /nfs/dbraw/zinc/03/03/86/583030386.db2.gz PHLAZDDKKJVQJF-QMMMGPOBSA-N 0 0 184.239 0.296 20 30 ACEDRN CC(C)C#CC(=O)N1CCOC[C@@H]1C 821501419 583030414 /nfs/dbraw/zinc/03/04/14/583030414.db2.gz XEUMERSSHSUCHU-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@@H](C)O 821567358 583030482 /nfs/dbraw/zinc/03/04/82/583030482.db2.gz LFXVNJQUSOVTAR-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@@H](NC(=O)NC[C@H](C)O)C(C)C 821567491 583030492 /nfs/dbraw/zinc/03/04/92/583030492.db2.gz OJMNAKSBQQTYFN-DTWKUNHWSA-N 0 0 198.266 0.324 20 30 ACEDRN C#CCNC(=O)[C@H](C)OC(=O)C(C)C 821560106 583030557 /nfs/dbraw/zinc/03/05/57/583030557.db2.gz HUSHVGGTCLFHRG-QMMMGPOBSA-N 0 0 197.234 0.324 20 30 ACEDRN CC#CCNC(=O)Nc1cnsn1 821429949 583030566 /nfs/dbraw/zinc/03/05/66/583030566.db2.gz UHIFTLGFBNMHLH-UHFFFAOYSA-N 0 0 196.235 0.683 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@H](C)O 821567359 583030578 /nfs/dbraw/zinc/03/05/78/583030578.db2.gz LFXVNJQUSOVTAR-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(C)C[C@@H](C)O 821567704 583030694 /nfs/dbraw/zinc/03/06/94/583030694.db2.gz VBHACOYCFPNEKT-BDAKNGLRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NC[C@@H](C)OC 821708939 583030708 /nfs/dbraw/zinc/03/07/08/583030708.db2.gz GIEZVGHDBAJLAF-DTWKUNHWSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(C)CCO 821567782 583030878 /nfs/dbraw/zinc/03/08/78/583030878.db2.gz XGQLUGHNRIDGGU-MRVPVSSYSA-N 0 0 184.239 0.032 20 30 ACEDRN C#C[C@H](NC(=O)N[C@@H](C)CO)C(C)C 821567690 583030956 /nfs/dbraw/zinc/03/09/56/583030956.db2.gz URVWDWQLTCZLDG-IUCAKERBSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@@H](C)OC 821567527 583030982 /nfs/dbraw/zinc/03/09/82/583030982.db2.gz PGROJKLWVAWVSP-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN C=C[C@@H](C)OC(=O)[C@H]1CCC(=O)N1C 821627858 583031004 /nfs/dbraw/zinc/03/10/04/583031004.db2.gz QXUOHLXMYUEPIV-HTQZYQBOSA-N 0 0 197.234 0.725 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@H](C)OC 821567525 583031061 /nfs/dbraw/zinc/03/10/61/583031061.db2.gz PGROJKLWVAWVSP-DTWKUNHWSA-N 0 0 198.266 0.732 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H](C)OC 821709709 583031064 /nfs/dbraw/zinc/03/10/64/583031064.db2.gz PHLAZDDKKJVQJF-MRVPVSSYSA-N 0 0 184.239 0.296 20 30 ACEDRN C#C[C@H](NC(=O)N[C@H](C)CO)C(C)C 821567688 583031168 /nfs/dbraw/zinc/03/11/68/583031168.db2.gz URVWDWQLTCZLDG-BDAKNGLRSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@H](C)OC 821567526 583031219 /nfs/dbraw/zinc/03/12/19/583031219.db2.gz PGROJKLWVAWVSP-IUCAKERBSA-N 0 0 198.266 0.732 20 30 ACEDRN C#C[C@@H](NC(=O)N[C@@H](C)CO)C(C)C 821567689 583031225 /nfs/dbraw/zinc/03/12/25/583031225.db2.gz URVWDWQLTCZLDG-DTWKUNHWSA-N 0 0 198.266 0.324 20 30 ACEDRN C=C[C@H](C)OC(=O)[C@H]1CCC(=O)N1C 821627859 583031250 /nfs/dbraw/zinc/03/12/50/583031250.db2.gz QXUOHLXMYUEPIV-JGVFFNPUSA-N 0 0 197.234 0.725 20 30 ACEDRN C#C[C@H](NC(=O)NCCCO)C(C)C 821567720 583031298 /nfs/dbraw/zinc/03/12/98/583031298.db2.gz VHHHYMWIWKBLRD-VIFPVBQESA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NC[C@@H](C)OC 821708940 583031325 /nfs/dbraw/zinc/03/13/25/583031325.db2.gz GIEZVGHDBAJLAF-RKDXNWHRSA-N 0 0 198.266 0.684 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(C)C[C@@H](C)O 821567707 583031326 /nfs/dbraw/zinc/03/13/26/583031326.db2.gz VBHACOYCFPNEKT-RKDXNWHRSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(C)C[C@H](C)O 821567706 583031354 /nfs/dbraw/zinc/03/13/54/583031354.db2.gz VBHACOYCFPNEKT-IUCAKERBSA-N 0 0 198.266 0.420 20 30 ACEDRN C#C[C@@H](NC(=O)N[C@H](C)CO)C(C)C 821567691 583031385 /nfs/dbraw/zinc/03/13/85/583031385.db2.gz URVWDWQLTCZLDG-RKDXNWHRSA-N 0 0 198.266 0.324 20 30 ACEDRN C#C[C@@H](NC(=O)NCCCO)C(C)C 821567719 583031406 /nfs/dbraw/zinc/03/14/06/583031406.db2.gz VHHHYMWIWKBLRD-SECBINFHSA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(C)C[C@H](C)O 821567705 583031410 /nfs/dbraw/zinc/03/14/10/583031410.db2.gz VBHACOYCFPNEKT-DTWKUNHWSA-N 0 0 198.266 0.420 20 30 ACEDRN C=CCCC(=O)OCc1cn[nH]n1 821586527 583031414 /nfs/dbraw/zinc/03/14/14/583031414.db2.gz CQPDRCPNBJUHDP-UHFFFAOYSA-N 0 0 181.195 0.814 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(C)CCO 821567783 583031453 /nfs/dbraw/zinc/03/14/53/583031453.db2.gz XGQLUGHNRIDGGU-QMMMGPOBSA-N 0 0 184.239 0.032 20 30 ACEDRN C#CCNC(=O)[C@H](C)OC(=O)CCC 821822563 583031745 /nfs/dbraw/zinc/03/17/45/583031745.db2.gz ZUYLSXUYMNOTQM-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCN(CC)C(=O)NC[C@@H](C)OC 821718279 583031780 /nfs/dbraw/zinc/03/17/80/583031780.db2.gz LVDXIIPVGRNFTN-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OC(=O)CCC 821822562 583032004 /nfs/dbraw/zinc/03/20/04/583032004.db2.gz ZUYLSXUYMNOTQM-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC(C)C#CC(=O)NCCCC(N)=O 822023330 583032781 /nfs/dbraw/zinc/03/27/81/583032781.db2.gz QDFUKEYJDPZTRN-UHFFFAOYSA-N 0 0 196.250 0.028 20 30 ACEDRN CC(C)C#CC(=O)NCc1cc[nH]n1 822010778 583032814 /nfs/dbraw/zinc/03/28/14/583032814.db2.gz LLFBCERETTZUTE-UHFFFAOYSA-N 0 0 191.234 0.685 20 30 ACEDRN C#CCN(C(=O)[C@H]1C[C@@H](O)C1)C1CC1 821960105 583032876 /nfs/dbraw/zinc/03/28/76/583032876.db2.gz BTHVYYBSBONHFU-WAAGHKOSSA-N 0 0 193.246 0.382 20 30 ACEDRN C=CCONC(=O)c1cn(CC)nn1 821892221 583032962 /nfs/dbraw/zinc/03/29/62/583032962.db2.gz ZCVFKMKQGWCFAR-UHFFFAOYSA-N 0 0 196.210 0.145 20 30 ACEDRN C#C[C@H](C)NC(=O)c1[nH]cnc1C 822084067 583032972 /nfs/dbraw/zinc/03/29/72/583032972.db2.gz ZZALHDYNCXXXBB-LURJTMIESA-N 0 0 177.207 0.470 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1[nH]cnc1C 822084073 583033019 /nfs/dbraw/zinc/03/30/19/583033019.db2.gz ZZALHDYNCXXXBB-ZCFIWIBFSA-N 0 0 177.207 0.470 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C(OC)OC 822043609 583033123 /nfs/dbraw/zinc/03/31/23/583033123.db2.gz KIJRFQLTXMDWBS-LURJTMIESA-N 0 0 186.211 0.024 20 30 ACEDRN CC[C@H](C#N)NC(=O)C(OC)OC 821982054 583033217 /nfs/dbraw/zinc/03/32/17/583033217.db2.gz KIJRFQLTXMDWBS-ZCFIWIBFSA-N 0 0 186.211 0.024 20 30 ACEDRN O=C(Cc1ccc2c(c1)CCO2)NO 822219939 583034627 /nfs/dbraw/zinc/03/46/27/583034627.db2.gz XKIMSVKMVHWETM-UHFFFAOYSA-N 0 0 193.202 0.669 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCC(C)C 822170804 583033584 /nfs/dbraw/zinc/03/35/84/583033584.db2.gz LMNKOSJYGKSDEO-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCCCC 822134257 583033604 /nfs/dbraw/zinc/03/36/04/583033604.db2.gz JCVUJNLPVSDKLK-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCCCOC 822141823 583033614 /nfs/dbraw/zinc/03/36/14/583033614.db2.gz GGOAJODHRJVGHV-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCCCC 822134253 583033638 /nfs/dbraw/zinc/03/36/38/583033638.db2.gz JCVUJNLPVSDKLK-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(CC)CC 822134745 583033643 /nfs/dbraw/zinc/03/36/43/583033643.db2.gz UYOGZUJYXSIVKT-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C=CCNC(=O)c1cc(Cl)n(C)n1 822156632 583033672 /nfs/dbraw/zinc/03/36/72/583033672.db2.gz BOQFQBZWASCURZ-UHFFFAOYSA-N 0 0 199.641 0.989 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(CC)CC 822134746 583033709 /nfs/dbraw/zinc/03/37/09/583033709.db2.gz UYOGZUJYXSIVKT-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC(C)C 822107117 583033718 /nfs/dbraw/zinc/03/37/18/583033718.db2.gz PWMZZJPNMJCTLE-MRVPVSSYSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H](C)CC 822114908 583033723 /nfs/dbraw/zinc/03/37/23/583033723.db2.gz MVTZSIQXLPEPAY-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC(C)C 822107123 583033734 /nfs/dbraw/zinc/03/37/34/583033734.db2.gz PWMZZJPNMJCTLE-QMMMGPOBSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CCCC1 822121908 583033741 /nfs/dbraw/zinc/03/37/41/583033741.db2.gz NBMSTCGUBABZHS-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CCCC1 822121916 583033863 /nfs/dbraw/zinc/03/38/63/583033863.db2.gz NBMSTCGUBABZHS-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCC(C)C 822170799 583033884 /nfs/dbraw/zinc/03/38/84/583033884.db2.gz LMNKOSJYGKSDEO-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCCCOC 822141815 583033911 /nfs/dbraw/zinc/03/39/11/583033911.db2.gz GGOAJODHRJVGHV-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H](C)CC 822114911 583033917 /nfs/dbraw/zinc/03/39/17/583033917.db2.gz MVTZSIQXLPEPAY-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H](C)CC 822114909 583033971 /nfs/dbraw/zinc/03/39/71/583033971.db2.gz MVTZSIQXLPEPAY-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C=C(C)CNC(=O)CN1CCOC1=O 822125615 583033999 /nfs/dbraw/zinc/03/39/99/583033999.db2.gz RPMRJBSRUCQBFC-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H](C)CC 822114910 583034033 /nfs/dbraw/zinc/03/40/33/583034033.db2.gz MVTZSIQXLPEPAY-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H](C)COC 822188821 583034282 /nfs/dbraw/zinc/03/42/82/583034282.db2.gz KQJLPQSTDNXHBZ-BDAKNGLRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H](C)C1CC1 822225936 583034317 /nfs/dbraw/zinc/03/43/17/583034317.db2.gz VZFOJIMPXXUAMY-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H](C)COC 822188826 583034378 /nfs/dbraw/zinc/03/43/78/583034378.db2.gz KQJLPQSTDNXHBZ-RKDXNWHRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H](C)C1CC1 822225937 583034415 /nfs/dbraw/zinc/03/44/15/583034415.db2.gz VZFOJIMPXXUAMY-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@H]1C=C 822221070 583034438 /nfs/dbraw/zinc/03/44/38/583034438.db2.gz YGDHUGMHNNXMJF-BDAKNGLRSA-N 0 0 179.219 0.327 20 30 ACEDRN C#CCNC(=O)c1cc(Cl)n(C)n1 822220873 583034442 /nfs/dbraw/zinc/03/44/42/583034442.db2.gz MDHZVRDLPDCANR-UHFFFAOYSA-N 0 0 197.625 0.437 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H](C)COC 822188824 583034508 /nfs/dbraw/zinc/03/45/08/583034508.db2.gz KQJLPQSTDNXHBZ-IUCAKERBSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCNC(=O)CCC(C)(C)[N+](=O)[O-] 822220655 583034515 /nfs/dbraw/zinc/03/45/15/583034515.db2.gz ARQFARJUSMBRCB-UHFFFAOYSA-N 0 0 198.222 0.571 20 30 ACEDRN C#CCNC(=O)c1cc(CCC)on1 822221068 583034580 /nfs/dbraw/zinc/03/45/80/583034580.db2.gz YEJPPQYXDCHECZ-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H](C)COC 822188823 583034590 /nfs/dbraw/zinc/03/45/90/583034590.db2.gz KQJLPQSTDNXHBZ-DTWKUNHWSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCNC(=O)CSC1CC1 822220860 583034651 /nfs/dbraw/zinc/03/46/51/583034651.db2.gz LEDWVEIOSGBVJA-UHFFFAOYSA-N 0 0 169.249 0.631 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CCC 822850076 583037871 /nfs/dbraw/zinc/03/78/71/583037871.db2.gz WPHWKRNXUJWUJN-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCNC(=O)CSC(F)F 822220843 583034764 /nfs/dbraw/zinc/03/47/64/583034764.db2.gz KLXHCNMKQVSFQE-UHFFFAOYSA-N 0 0 179.191 0.692 20 30 ACEDRN C#CCNC(=O)c1cc(OCC)no1 822221095 583034766 /nfs/dbraw/zinc/03/47/66/583034766.db2.gz ZKTDVGOQLFROQP-UHFFFAOYSA-N 0 0 194.190 0.436 20 30 ACEDRN C#CCNC(=O)[C@H](O)CCCCC 822220844 583034793 /nfs/dbraw/zinc/03/47/93/583034793.db2.gz KMUSLXUVTDRYID-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCNC(=O)CCCC(=O)C1CC1 822221018 583034817 /nfs/dbraw/zinc/03/48/17/583034817.db2.gz UXHQYQGAJAAFSH-UHFFFAOYSA-N 0 0 193.246 0.885 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H](C)C1CC1 822225938 583034825 /nfs/dbraw/zinc/03/48/25/583034825.db2.gz VZFOJIMPXXUAMY-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)N(C)OC 822341935 583034843 /nfs/dbraw/zinc/03/48/43/583034843.db2.gz MUADXFQUPGZIGM-SFYZADRCSA-N 0 0 185.223 0.597 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H](C)C1CC1 822225935 583034910 /nfs/dbraw/zinc/03/49/10/583034910.db2.gz VZFOJIMPXXUAMY-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC(C)(C)C 822367724 583035056 /nfs/dbraw/zinc/03/50/56/583035056.db2.gz HZZORGPSLQLYTJ-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)OC 822341904 583035083 /nfs/dbraw/zinc/03/50/83/583035083.db2.gz LXSUWAXDQSUBDG-ZETCQYMHSA-N 0 0 171.196 0.045 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)C(C)C 822412667 583035117 /nfs/dbraw/zinc/03/51/17/583035117.db2.gz ZNNHQLGEDWIZQP-SECBINFHSA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCC1CC1 822355805 583035136 /nfs/dbraw/zinc/03/51/36/583035136.db2.gz YAYIKSKAKASXPM-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H]1C[C@@H](O)C1 822407262 583035145 /nfs/dbraw/zinc/03/51/45/583035145.db2.gz NLXUCCZFYGSASP-XHNCKOQMSA-N 0 0 181.235 0.285 20 30 ACEDRN CON(C)C(=O)c1cc(C#N)[nH]c1C 822341723 583035149 /nfs/dbraw/zinc/03/51/49/583035149.db2.gz HQBDPDPCAIPFAP-UHFFFAOYSA-N 0 0 193.206 0.828 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC(C)(C)C 822367723 583035340 /nfs/dbraw/zinc/03/53/40/583035340.db2.gz HZZORGPSLQLYTJ-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)OC 822341903 583035370 /nfs/dbraw/zinc/03/53/70/583035370.db2.gz LXSUWAXDQSUBDG-SSDOTTSWSA-N 0 0 171.196 0.045 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H]1C[C@@H](O)C1 822398526 583035381 /nfs/dbraw/zinc/03/53/81/583035381.db2.gz YNWFBPKIUCKUEU-BBBLOLIVSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1[nH]cnc1C 822407873 583035536 /nfs/dbraw/zinc/03/55/36/583035536.db2.gz UZIUTTNPLPAGTG-QMMMGPOBSA-N 0 0 191.234 0.860 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)C(C)C 822412668 583035560 /nfs/dbraw/zinc/03/55/60/583035560.db2.gz ZNNHQLGEDWIZQP-VIFPVBQESA-N 0 0 183.251 0.892 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1[nH]cnc1C 822407872 583035575 /nfs/dbraw/zinc/03/55/75/583035575.db2.gz UZIUTTNPLPAGTG-MRVPVSSYSA-N 0 0 191.234 0.860 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H]1C[C@@H](O)C1 822398527 583035584 /nfs/dbraw/zinc/03/55/84/583035584.db2.gz YNWFBPKIUCKUEU-LPEHRKFASA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1C[C@@H](O)C1 822407261 583035637 /nfs/dbraw/zinc/03/56/37/583035637.db2.gz NLXUCCZFYGSASP-HLTSFMKQSA-N 0 0 181.235 0.285 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCC1CC1 822355804 583035651 /nfs/dbraw/zinc/03/56/51/583035651.db2.gz YAYIKSKAKASXPM-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN CCONC(=O)c1cc(C#N)[nH]c1C 822342742 583035680 /nfs/dbraw/zinc/03/56/80/583035680.db2.gz ZMXUJQMEXKVQDW-UHFFFAOYSA-N 0 0 193.206 0.876 20 30 ACEDRN C#CCO[C@@H](C)C(=O)Nc1cn[nH]c1 822490820 583035838 /nfs/dbraw/zinc/03/58/38/583035838.db2.gz GQYMKYLPXDGMHT-ZETCQYMHSA-N 0 0 193.206 0.387 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1[nH]cnc1C 822472491 583035845 /nfs/dbraw/zinc/03/58/45/583035845.db2.gz KHNOTBCNZURSGT-ZETCQYMHSA-N 0 0 191.234 0.812 20 30 ACEDRN Cc1nc[nH]c1C(=O)NCCC#N 822502240 583035887 /nfs/dbraw/zinc/03/58/87/583035887.db2.gz MCKFTWJQROQIMZ-UHFFFAOYSA-N 0 0 178.195 0.362 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC[C@@H]1C[C@@H]1C 822514476 583035972 /nfs/dbraw/zinc/03/59/72/583035972.db2.gz OTWFFIREMQPIME-AEJSXWLSSA-N 0 0 195.262 0.797 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1[nH]cnc1C 822472490 583035979 /nfs/dbraw/zinc/03/59/79/583035979.db2.gz KHNOTBCNZURSGT-SSDOTTSWSA-N 0 0 191.234 0.812 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCC1CCC1 822479293 583035997 /nfs/dbraw/zinc/03/59/97/583035997.db2.gz RGPXHNXZUIJROT-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)C1CC1 822470193 583036009 /nfs/dbraw/zinc/03/60/09/583036009.db2.gz ZUEKYPKUWPSSNY-MRVPVSSYSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OC(=O)C1CC1 822475398 583036063 /nfs/dbraw/zinc/03/60/63/583036063.db2.gz COYGILQHROWVOY-SSDOTTSWSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CC 822433106 583036078 /nfs/dbraw/zinc/03/60/78/583036078.db2.gz TZESRWMYVFFCKY-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCC1CCC1 822479292 583036086 /nfs/dbraw/zinc/03/60/86/583036086.db2.gz RGPXHNXZUIJROT-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC[C@@H]1C[C@H]1C 822514477 583036094 /nfs/dbraw/zinc/03/60/94/583036094.db2.gz OTWFFIREMQPIME-BBBLOLIVSA-N 0 0 195.262 0.797 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H]1C[C@@H](O)C1 822473074 583036159 /nfs/dbraw/zinc/03/61/59/583036159.db2.gz RXATTWRGMNZVMH-HLTSFMKQSA-N 0 0 181.235 0.237 20 30 ACEDRN C#CCO[C@H](C)C(=O)Nc1cn[nH]c1 822490819 583036242 /nfs/dbraw/zinc/03/62/42/583036242.db2.gz GQYMKYLPXDGMHT-SSDOTTSWSA-N 0 0 193.206 0.387 20 30 ACEDRN N#CCCNC(=O)c1cc(Cl)no1 822501846 583036248 /nfs/dbraw/zinc/03/62/48/583036248.db2.gz HNJSNTICKIBLOF-UHFFFAOYSA-N 0 0 199.597 0.971 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)C1CC1 822470194 583036278 /nfs/dbraw/zinc/03/62/78/583036278.db2.gz ZUEKYPKUWPSSNY-QMMMGPOBSA-N 0 0 181.235 0.646 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C(OC)OC 822473511 583036310 /nfs/dbraw/zinc/03/63/10/583036310.db2.gz YYAGMIGDVMGQGH-ZETCQYMHSA-N 0 0 185.223 0.085 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC[C@H]1C[C@H]1C 822514480 583036328 /nfs/dbraw/zinc/03/63/28/583036328.db2.gz OTWFFIREMQPIME-OPRDCNLKSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CC 822433107 583036423 /nfs/dbraw/zinc/03/64/23/583036423.db2.gz TZESRWMYVFFCKY-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C(OC)OC 822473510 583036448 /nfs/dbraw/zinc/03/64/48/583036448.db2.gz YYAGMIGDVMGQGH-SSDOTTSWSA-N 0 0 185.223 0.085 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1C[C@@H](O)C1 822473075 583036484 /nfs/dbraw/zinc/03/64/84/583036484.db2.gz RXATTWRGMNZVMH-XHNCKOQMSA-N 0 0 181.235 0.237 20 30 ACEDRN C#CCNC(=O)[C@H](C)OC(=O)C1CC1 822475399 583036489 /nfs/dbraw/zinc/03/64/89/583036489.db2.gz COYGILQHROWVOY-ZETCQYMHSA-N 0 0 195.218 0.078 20 30 ACEDRN CCOCCNC(=O)C#CC(C)C 822460111 583036522 /nfs/dbraw/zinc/03/65/22/583036522.db2.gz GMTRODNOROGEPO-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cc(Cl)no1 822439524 583036585 /nfs/dbraw/zinc/03/65/85/583036585.db2.gz MVBIXRHNRCFJPN-BYPYZUCNSA-N 0 0 199.597 0.970 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC[C@H]1C[C@@H]1C 822514479 583036644 /nfs/dbraw/zinc/03/66/44/583036644.db2.gz OTWFFIREMQPIME-IVZWLZJFSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCCOCC 822572575 583036668 /nfs/dbraw/zinc/03/66/68/583036668.db2.gz KZEUWBUPDBIIHH-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H]1C[C@@H](O)C1)C(C)C 822666687 583036775 /nfs/dbraw/zinc/03/67/75/583036775.db2.gz LDNQHFHRZDIRPK-KXUCPTDWSA-N 0 0 195.262 0.531 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CC1CC1 822609031 583036902 /nfs/dbraw/zinc/03/69/02/583036902.db2.gz QTXOXEVVRIFONX-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN CCC[C@H](CC)C(=O)NCC#CCO 822724288 583036913 /nfs/dbraw/zinc/03/69/13/583036913.db2.gz HBXMIPXJIXTWDZ-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CCOC 822660711 583037079 /nfs/dbraw/zinc/03/70/79/583037079.db2.gz WNTHAVXVYXURBH-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CC1CC1 822609032 583037113 /nfs/dbraw/zinc/03/71/13/583037113.db2.gz QTXOXEVVRIFONX-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCCOCC 822572579 583037142 /nfs/dbraw/zinc/03/71/42/583037142.db2.gz KZEUWBUPDBIIHH-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CCOC 822660712 583037168 /nfs/dbraw/zinc/03/71/68/583037168.db2.gz WNTHAVXVYXURBH-VIFPVBQESA-N 0 0 199.250 0.130 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(CC)CC#N 822747805 583037305 /nfs/dbraw/zinc/03/73/05/583037305.db2.gz UFQGJMJNLNOZHN-SECBINFHSA-N 0 0 194.234 0.397 20 30 ACEDRN CCOC(=O)CNC(=O)C#CC(C)C 822678544 583037342 /nfs/dbraw/zinc/03/73/42/583037342.db2.gz OMJVQHKOJPWQHH-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(CC)CC#N 822747806 583037344 /nfs/dbraw/zinc/03/73/44/583037344.db2.gz UFQGJMJNLNOZHN-VIFPVBQESA-N 0 0 194.234 0.397 20 30 ACEDRN COC(OC)C(=O)NCC1(C#N)CC1 822633103 583037388 /nfs/dbraw/zinc/03/73/88/583037388.db2.gz PDORQPTVYLHCSS-UHFFFAOYSA-N 0 0 198.222 0.025 20 30 ACEDRN CCC[C@@H](CC)C(=O)NCC#CCO 822724289 583037424 /nfs/dbraw/zinc/03/74/24/583037424.db2.gz HBXMIPXJIXTWDZ-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN C#CCN(CC)C(=O)CC1(O)CCC1 822739126 583037432 /nfs/dbraw/zinc/03/74/32/583037432.db2.gz ORQLKNCCHBKRNE-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#C[C@H](NC(=O)[C@H]1C[C@@H](O)C1)C(C)C 822666681 583037439 /nfs/dbraw/zinc/03/74/39/583037439.db2.gz LDNQHFHRZDIRPK-AEJSXWLSSA-N 0 0 195.262 0.531 20 30 ACEDRN CCONC(=O)N[C@@H]1CC[C@H](C#N)C1 822579512 583037466 /nfs/dbraw/zinc/03/74/66/583037466.db2.gz DIYHEAOASMTHQC-JGVFFNPUSA-N 0 0 197.238 0.929 20 30 ACEDRN CC(C)CN(CCC#N)C(=O)CO 822808248 583037667 /nfs/dbraw/zinc/03/76/67/583037667.db2.gz CIFIUQIRHWMLTD-UHFFFAOYSA-N 0 0 184.239 0.377 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)C(C)C 822926715 583037845 /nfs/dbraw/zinc/03/78/45/583037845.db2.gz OBXPGDMJZFNMAU-MRVPVSSYSA-N 0 0 171.240 0.790 20 30 ACEDRN C#CCN(C(=O)CO)C1CCCCC1 822833520 583038030 /nfs/dbraw/zinc/03/80/30/583038030.db2.gz IYJQIBFPFRGUGL-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCO[C@@H](C)C(=O)Nc1cc[nH]n1 822836674 583038062 /nfs/dbraw/zinc/03/80/62/583038062.db2.gz JEJJFJFKELGQNH-ZETCQYMHSA-N 0 0 193.206 0.387 20 30 ACEDRN CCCCC[C@H](O)C(=O)NCC#N 822912898 583038126 /nfs/dbraw/zinc/03/81/26/583038126.db2.gz OIANRTLJFYTULV-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN CCCCC[C@H](O)C(=O)N[C@@H](C)C#N 822813232 583038128 /nfs/dbraw/zinc/03/81/28/583038128.db2.gz DUJJJKIBQWRHJH-IUCAKERBSA-N 0 0 198.266 0.956 20 30 ACEDRN CC(C)C#CC(=O)NC1CCOCC1 822767165 583038140 /nfs/dbraw/zinc/03/81/40/583038140.db2.gz ABRCOOSJWJNRQF-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CCCCC[C@@H](O)C(=O)NCC#N 822912897 583038152 /nfs/dbraw/zinc/03/81/52/583038152.db2.gz OIANRTLJFYTULV-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN CCCCC[C@H](O)C(=O)N(C)CC#N 822896460 583038159 /nfs/dbraw/zinc/03/81/59/583038159.db2.gz OBUFENMSDJIRLJ-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN C#CCO[C@H](C)C(=O)Nc1cc[nH]n1 822836673 583038166 /nfs/dbraw/zinc/03/81/66/583038166.db2.gz JEJJFJFKELGQNH-SSDOTTSWSA-N 0 0 193.206 0.387 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CCC 822850075 583038178 /nfs/dbraw/zinc/03/81/78/583038178.db2.gz WPHWKRNXUJWUJN-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CCCCC[C@@H](O)C(=O)N(C)CC#N 822896458 583038208 /nfs/dbraw/zinc/03/82/08/583038208.db2.gz OBUFENMSDJIRLJ-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN C=CCCCCCCNC(=O)C(N)=O 822918125 583038223 /nfs/dbraw/zinc/03/82/23/583038223.db2.gz ICPNASVXTSFCPY-UHFFFAOYSA-N 0 0 198.266 0.724 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)C(C)C 822926716 583038239 /nfs/dbraw/zinc/03/82/39/583038239.db2.gz OBXPGDMJZFNMAU-QMMMGPOBSA-N 0 0 171.240 0.790 20 30 ACEDRN CCCCC[C@@H](O)C(=O)N[C@@H](C)C#N 822813230 583038243 /nfs/dbraw/zinc/03/82/43/583038243.db2.gz DUJJJKIBQWRHJH-DTWKUNHWSA-N 0 0 198.266 0.956 20 30 ACEDRN C#CCN(CC#N)CC[C@H](C)O 823016579 583038570 /nfs/dbraw/zinc/03/85/70/583038570.db2.gz XKUKTXCVZWVSIO-VIFPVBQESA-N 0 0 166.224 0.216 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC[C@@H](C)C1 822956812 583038576 /nfs/dbraw/zinc/03/85/76/583038576.db2.gz YIRIUIUDOPTAEB-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C=CCN(C(=O)CO)C(C)C 823097570 583038603 /nfs/dbraw/zinc/03/86/03/583038603.db2.gz ZBBFCCVDFZKPDO-UHFFFAOYSA-N 0 0 157.213 0.402 20 30 ACEDRN C#CCN(CC#N)CC[C@@H](C)O 823016578 583038641 /nfs/dbraw/zinc/03/86/41/583038641.db2.gz XKUKTXCVZWVSIO-SECBINFHSA-N 0 0 166.224 0.216 20 30 ACEDRN C#CCN(CC#N)C[C@@H](OC)C1CC1 823016183 583038680 /nfs/dbraw/zinc/03/86/80/583038680.db2.gz QHJMORHNDAFWNA-LLVKDONJSA-N 0 0 192.262 0.870 20 30 ACEDRN COCCN(C)C(=O)C#CC(C)C 822948420 583038701 /nfs/dbraw/zinc/03/87/01/583038701.db2.gz QVAGMPBTXSOUDN-UHFFFAOYSA-N 0 0 183.251 0.751 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC[C@H](C)C1 822956814 583038800 /nfs/dbraw/zinc/03/88/00/583038800.db2.gz YIRIUIUDOPTAEB-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC[C@H](C)C1 822956813 583039081 /nfs/dbraw/zinc/03/90/81/583039081.db2.gz YIRIUIUDOPTAEB-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(CC#N)C[C@H](OC)C1CC1 823016184 583039111 /nfs/dbraw/zinc/03/91/11/583039111.db2.gz QHJMORHNDAFWNA-NSHDSACASA-N 0 0 192.262 0.870 20 30 ACEDRN CC1=NO[C@H](C(=O)N(C)CCC#N)C1 823445760 583040679 /nfs/dbraw/zinc/04/06/79/583040679.db2.gz HMWBYSPMWGUULQ-QMMMGPOBSA-N 0 0 195.222 0.523 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC[C@@H](C)C1 822956815 583039209 /nfs/dbraw/zinc/03/92/09/583039209.db2.gz YIRIUIUDOPTAEB-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC1CCC1 823176002 583039546 /nfs/dbraw/zinc/03/95/46/583039546.db2.gz MJDIYVDJVLIBAV-MRVPVSSYSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CCN(C)C(=O)C(OC)OC 823208085 583039555 /nfs/dbraw/zinc/03/95/55/583039555.db2.gz ZSYSSEMYBJDPLD-UHFFFAOYSA-N 0 0 185.223 0.087 20 30 ACEDRN C=CCCNC(=O)Nc1cnnn1C 823219825 583039599 /nfs/dbraw/zinc/03/95/99/583039599.db2.gz OGQYIKZRGKZNIX-UHFFFAOYSA-N 0 0 195.226 0.513 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC1CCC1 823176003 583039631 /nfs/dbraw/zinc/03/96/31/583039631.db2.gz MJDIYVDJVLIBAV-QMMMGPOBSA-N 0 0 181.235 0.693 20 30 ACEDRN C=CCO[N-]C(=O)[C@@H]1CCCC[N@H+]1C 823420904 583040162 /nfs/dbraw/zinc/04/01/62/583040162.db2.gz DGJRSZLFPOSMJU-VIFPVBQESA-N 0 0 198.266 0.705 20 30 ACEDRN C#CCN(CC)C(=O)[C@@](C)(O)C=C 823414200 583040179 /nfs/dbraw/zinc/04/01/79/583040179.db2.gz CGMLQGVTIFJPJH-JTQLQIEISA-N 0 0 181.235 0.405 20 30 ACEDRN C#CCC[NH+]1CCC(NC(=O)[O-])CC1 823443991 583040181 /nfs/dbraw/zinc/04/01/81/583040181.db2.gz AFIVXPOPLKJDIL-UHFFFAOYSA-N 0 0 196.250 0.742 20 30 ACEDRN C=CCO[N-]C(=O)C1(C[NH+](C)C)CC1 823421221 583040247 /nfs/dbraw/zinc/04/02/47/583040247.db2.gz QVCRLZZWHGGQGB-UHFFFAOYSA-N 0 0 198.266 0.562 20 30 ACEDRN C#CCN(CC)C(=O)[C@](C)(O)C=C 823414201 583040346 /nfs/dbraw/zinc/04/03/46/583040346.db2.gz CGMLQGVTIFJPJH-SNVBAGLBSA-N 0 0 181.235 0.405 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](O)C=C 823415189 583040377 /nfs/dbraw/zinc/04/03/77/583040377.db2.gz RZFXURSZKVQTBL-MRVPVSSYSA-N 0 0 167.208 0.015 20 30 ACEDRN C#CCN(CC)C(=O)[C@H]1CC(C)=NO1 823415517 583040441 /nfs/dbraw/zinc/04/04/41/583040441.db2.gz ZTXLQSNQGZRYHA-SECBINFHSA-N 0 0 194.234 0.633 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H]1CC(C)=NO1 823415518 583040452 /nfs/dbraw/zinc/04/04/52/583040452.db2.gz ZTXLQSNQGZRYHA-VIFPVBQESA-N 0 0 194.234 0.633 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](O)C1CC1 823414912 583040475 /nfs/dbraw/zinc/04/04/75/583040475.db2.gz MJKFHICGUNQGPO-VIFPVBQESA-N 0 0 181.235 0.239 20 30 ACEDRN C=CCO[N-]C(=O)C[NH+]1CCCC1 823420983 583040512 /nfs/dbraw/zinc/04/05/12/583040512.db2.gz HVVKHCKMHBKBFP-UHFFFAOYSA-N 0 0 184.239 0.316 20 30 ACEDRN C#CCCNC(=O)[C@@H](CCC)OC 823326828 583040520 /nfs/dbraw/zinc/04/05/20/583040520.db2.gz ONQLEPIEDGZALY-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC(C)(C)C#C 823324562 583040526 /nfs/dbraw/zinc/04/05/26/583040526.db2.gz MCPWEWOPJGOAEY-VIFPVBQESA-N 0 0 193.246 0.553 20 30 ACEDRN CC1=NO[C@@H](C(=O)N(C)CCC#N)C1 823445759 583040529 /nfs/dbraw/zinc/04/05/29/583040529.db2.gz HMWBYSPMWGUULQ-MRVPVSSYSA-N 0 0 195.222 0.523 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](O)C1CC1 823414910 583040549 /nfs/dbraw/zinc/04/05/49/583040549.db2.gz MJKFHICGUNQGPO-SECBINFHSA-N 0 0 181.235 0.239 20 30 ACEDRN C=CCONC(=O)c1[nH]cnc1C 823421358 583040556 /nfs/dbraw/zinc/04/05/56/583040556.db2.gz XCMJIODIEVQKPD-UHFFFAOYSA-N 0 0 181.195 0.566 20 30 ACEDRN C#CCN(CC)C(=O)c1ncc[nH]1 823415485 583040571 /nfs/dbraw/zinc/04/05/71/583040571.db2.gz ZBZDQXOGTJZREY-UHFFFAOYSA-N 0 0 177.207 0.505 20 30 ACEDRN C#CCCNC(=O)[C@H](CCC)OC 823326829 583040590 /nfs/dbraw/zinc/04/05/90/583040590.db2.gz ONQLEPIEDGZALY-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC(C)(C)C#C 823324561 583040604 /nfs/dbraw/zinc/04/06/04/583040604.db2.gz MCPWEWOPJGOAEY-SECBINFHSA-N 0 0 193.246 0.553 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](O)C=C 823415192 583040607 /nfs/dbraw/zinc/04/06/07/583040607.db2.gz RZFXURSZKVQTBL-QMMMGPOBSA-N 0 0 167.208 0.015 20 30 ACEDRN C#CC(C)(C)NC(=O)CC1(O)CCC1 823324713 583040703 /nfs/dbraw/zinc/04/07/03/583040703.db2.gz OFEKBHRFNODKKU-UHFFFAOYSA-N 0 0 195.262 0.820 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)C[NH+]1CCCC1 824233586 583044195 /nfs/dbraw/zinc/04/41/95/583044195.db2.gz UTADTMINWRRPES-SECBINFHSA-N 0 0 198.266 0.705 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CC(C)=NO1 823543408 583041536 /nfs/dbraw/zinc/04/15/36/583041536.db2.gz VJWLLFGFXJWSDC-QMMMGPOBSA-N 0 0 195.222 0.523 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CC(C)=NO1 823543407 583041567 /nfs/dbraw/zinc/04/15/67/583041567.db2.gz VJWLLFGFXJWSDC-MRVPVSSYSA-N 0 0 195.222 0.523 20 30 ACEDRN CCN(CC#N)C(=O)Cc1ncc[nH]1 823542931 583041651 /nfs/dbraw/zinc/04/16/51/583041651.db2.gz NDEFGNGQQWULLG-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN C#CCCn1ccnc1-c1nn[nH]n1 823844543 583042136 /nfs/dbraw/zinc/04/21/36/583042136.db2.gz ADHLUGHRIRAWJP-UHFFFAOYSA-N 0 0 188.194 0.087 20 30 ACEDRN C=CCOCC(=O)Nc1cnsn1 823862076 583042865 /nfs/dbraw/zinc/04/28/65/583042865.db2.gz IOVDVEXEVQDFHZ-UHFFFAOYSA-N 0 0 199.235 0.679 20 30 ACEDRN CCc1cccc(C(=O)NO)n1 824221411 583043100 /nfs/dbraw/zinc/04/31/00/583043100.db2.gz OMGWVRDTCLVDRK-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C=C(C)CO[N-]C(=O)C[NH+]1CCCC1 824225768 583043336 /nfs/dbraw/zinc/04/33/36/583043336.db2.gz OYGUVIMLNGMFSV-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C=C(C)CONC(=O)[C@@H]1CCOC1 824028538 583043421 /nfs/dbraw/zinc/04/34/21/583043421.db2.gz KZMTVUIYDKZOMZ-MRVPVSSYSA-N 0 0 185.223 0.647 20 30 ACEDRN C=C[C@@H](C)ONC(=O)[C@H]1C[C@@H](O)C1 824232321 583043450 /nfs/dbraw/zinc/04/34/50/583043450.db2.gz IJFBBHZCFRTZOX-PRJMDXOYSA-N 0 0 185.223 0.380 20 30 ACEDRN NC(=O)CON=Cc1cccc(F)c1 824206537 583043506 /nfs/dbraw/zinc/04/35/06/583043506.db2.gz YAKMUUWANGJDNK-UHFFFAOYSA-N 0 0 196.181 0.662 20 30 ACEDRN Cc1cccc2c1O[C@@H](C(=O)NO)C2 824220833 583043557 /nfs/dbraw/zinc/04/35/57/583043557.db2.gz CSXJEURLBHXKBV-MRVPVSSYSA-N 0 0 193.202 0.804 20 30 ACEDRN C#CCN(C)C(=O)NOCC1CCC1 824106243 583043666 /nfs/dbraw/zinc/04/36/66/583043666.db2.gz OPCBOBWQFMNERK-UHFFFAOYSA-N 0 0 196.250 0.993 20 30 ACEDRN Cc1cccc2c1O[C@H](C(=O)NO)C2 824220834 583043779 /nfs/dbraw/zinc/04/37/79/583043779.db2.gz CSXJEURLBHXKBV-QMMMGPOBSA-N 0 0 193.202 0.804 20 30 ACEDRN NC(=O)CON=Cc1ccccc1F 824018140 583043788 /nfs/dbraw/zinc/04/37/88/583043788.db2.gz FXOHTYSAHKGQHI-UHFFFAOYSA-N 0 0 196.181 0.662 20 30 ACEDRN C=C(C)CONC(=O)[C@H]1CCOC1 824028539 583043816 /nfs/dbraw/zinc/04/38/16/583043816.db2.gz KZMTVUIYDKZOMZ-QMMMGPOBSA-N 0 0 185.223 0.647 20 30 ACEDRN CC#CC(=O)N(C)Cc1c[nH]nc1C 824056814 583043938 /nfs/dbraw/zinc/04/39/38/583043938.db2.gz LQAJTBAHLMAGSM-UHFFFAOYSA-N 0 0 191.234 0.700 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1[nH]cnc1C 824231907 583044085 /nfs/dbraw/zinc/04/40/85/583044085.db2.gz CIIXACSQQKGCGV-ZCFIWIBFSA-N 0 0 195.222 0.954 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)C[NH+]1CCCC1 824233587 583044113 /nfs/dbraw/zinc/04/41/13/583044113.db2.gz UTADTMINWRRPES-VIFPVBQESA-N 0 0 198.266 0.705 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)[C@@H](C)[NH+](C)C 824233015 583044133 /nfs/dbraw/zinc/04/41/33/583044133.db2.gz PQACBTXQMOERAA-HTQZYQBOSA-N 0 0 186.255 0.559 20 30 ACEDRN CC1=NO[C@H](C(=O)N[C@@H](C)C#N)C1 824240495 583044150 /nfs/dbraw/zinc/04/41/50/583044150.db2.gz KWXZIKPILUPYPE-BQBZGAKWSA-N 0 0 181.195 0.179 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)[C@@H](C)[NH+](C)C 824233017 583044159 /nfs/dbraw/zinc/04/41/59/583044159.db2.gz PQACBTXQMOERAA-JGVFFNPUSA-N 0 0 186.255 0.559 20 30 ACEDRN C=C(C)CONC(=O)[C@H]1C[C@@H](O)C1 824232674 583044186 /nfs/dbraw/zinc/04/41/86/583044186.db2.gz LGDXFKQPHRVNLD-OCAPTIKFSA-N 0 0 185.223 0.381 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1[nH]cnc1C 824231906 583044207 /nfs/dbraw/zinc/04/42/07/583044207.db2.gz CIIXACSQQKGCGV-LURJTMIESA-N 0 0 195.222 0.954 20 30 ACEDRN CC1=NO[C@@H](C(=O)N[C@@H](C)C#N)C1 824240496 583044210 /nfs/dbraw/zinc/04/42/10/583044210.db2.gz KWXZIKPILUPYPE-NKWVEPMBSA-N 0 0 181.195 0.179 20 30 ACEDRN C=C[C@H](C)ONC(=O)[C@H]1C[C@@H](O)C1 824232317 583044213 /nfs/dbraw/zinc/04/42/13/583044213.db2.gz IJFBBHZCFRTZOX-BIIVOSGPSA-N 0 0 185.223 0.380 20 30 ACEDRN C=C(C)CONC(=O)c1[nH]cnc1C 824232634 583044220 /nfs/dbraw/zinc/04/42/20/583044220.db2.gz JUGLEGRWMDIUGB-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=C(C)CO[N-]C(=O)[C@@H](C)[NH+](C)C 824232511 583044228 /nfs/dbraw/zinc/04/42/28/583044228.db2.gz JQZUONSLABBGCJ-MRVPVSSYSA-N 0 0 186.255 0.560 20 30 ACEDRN CC#CCCNC(=O)N[C@@H]1CC[C@H]1O 824506753 583044519 /nfs/dbraw/zinc/04/45/19/583044519.db2.gz ZNXMFDJOCREUSG-RKDXNWHRSA-N 0 0 196.250 0.222 20 30 ACEDRN N#CCCCNC(=O)N[C@@H]1CC[C@H]1O 824494180 583045197 /nfs/dbraw/zinc/04/51/97/583045197.db2.gz VDWSGWNFIXJNLC-HTQZYQBOSA-N 0 0 197.238 0.113 20 30 ACEDRN C=CCCCNC(=O)N[C@@H]1CC[C@H]1O 824527513 583045291 /nfs/dbraw/zinc/04/52/91/583045291.db2.gz REEYSNDDEPYOSU-RKDXNWHRSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCCO[N-]C(=O)C[NH+]1CCCC1 824653083 583045435 /nfs/dbraw/zinc/04/54/35/583045435.db2.gz SULQMQWLXWHSKO-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C=CCCO[N-]C(=O)[C@@H](C)[NH+](C)C 824660114 583045843 /nfs/dbraw/zinc/04/58/43/583045843.db2.gz PDMMSFSEQMOKDX-MRVPVSSYSA-N 0 0 186.255 0.560 20 30 ACEDRN C=C(C)CCNC(=O)N[C@@H]1CC[C@H]1O 824569755 583045854 /nfs/dbraw/zinc/04/58/54/583045854.db2.gz MTXBCHCPCVIQRE-RKDXNWHRSA-N 0 0 198.266 0.775 20 30 ACEDRN C=C(CC)CNC(=O)N[C@@H]1CC[C@H]1O 824577963 583045875 /nfs/dbraw/zinc/04/58/75/583045875.db2.gz IGVAAVAIDLTVFB-RKDXNWHRSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCCONC(=O)c1[nH]cnc1C 824659232 583045934 /nfs/dbraw/zinc/04/59/34/583045934.db2.gz AVLCSZLQXXVIGW-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=CCCONC(=O)[C@H]1C[C@@H](O)C1 824652623 583045937 /nfs/dbraw/zinc/04/59/37/583045937.db2.gz IQFSKRCHPBLOKB-OCAPTIKFSA-N 0 0 185.223 0.381 20 30 ACEDRN C=C1CN(C(=O)c2cn(CC)nn2)C1 825129472 583046733 /nfs/dbraw/zinc/04/67/33/583046733.db2.gz RQNMKUSZLRDIOW-UHFFFAOYSA-N 0 0 192.222 0.310 20 30 ACEDRN C=C1CN(C(=O)[C@@](C)(O)CC)C1 825129257 583046764 /nfs/dbraw/zinc/04/67/64/583046764.db2.gz JNMGVABKFNGGOE-VIFPVBQESA-N 0 0 169.224 0.546 20 30 ACEDRN C=C1CN(C(=O)COC(F)(F)F)C1 825129146 583046863 /nfs/dbraw/zinc/04/68/63/583046863.db2.gz GBXUUMMMNQYXNQ-UHFFFAOYSA-N 0 0 195.140 0.921 20 30 ACEDRN C=C1CN(C(=O)[C@](C)(O)CC)C1 825129256 583046872 /nfs/dbraw/zinc/04/68/72/583046872.db2.gz JNMGVABKFNGGOE-SECBINFHSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C1CN(C(=O)[C@@H](O)CCC)C1 825129323 583047047 /nfs/dbraw/zinc/04/70/47/583047047.db2.gz MBBGHCOYWIWVQE-QMMMGPOBSA-N 0 0 169.224 0.546 20 30 ACEDRN C#CCNC(=O)N[C@H]1CO[C@@H](C)C1 825534289 583047606 /nfs/dbraw/zinc/04/76/06/583047606.db2.gz LGJFBVVKNZLHBT-JGVFFNPUSA-N 0 0 182.223 0.096 20 30 ACEDRN C=CCCONC(=O)[C@H]1CCOC1 825555585 583047749 /nfs/dbraw/zinc/04/77/49/583047749.db2.gz CHMKFKXYPHUEFY-QMMMGPOBSA-N 0 0 185.223 0.647 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCS[C@H]1C 825534052 583047915 /nfs/dbraw/zinc/04/79/15/583047915.db2.gz CJBBHZHEMCBZLU-YUMQZZPRSA-N 0 0 198.291 0.813 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CO[C@H](C)C1 825534290 583047928 /nfs/dbraw/zinc/04/79/28/583047928.db2.gz LGJFBVVKNZLHBT-SFYZADRCSA-N 0 0 182.223 0.096 20 30 ACEDRN C#CC1CCN(C(=O)NOCC)CC1 825558215 583047935 /nfs/dbraw/zinc/04/79/35/583047935.db2.gz CKRJYAXCTONUAQ-UHFFFAOYSA-N 0 0 196.250 0.993 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCS[C@H]1C 825534050 583047950 /nfs/dbraw/zinc/04/79/50/583047950.db2.gz CJBBHZHEMCBZLU-JGVFFNPUSA-N 0 0 198.291 0.813 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CO[C@@H](C)C1 825534292 583047988 /nfs/dbraw/zinc/04/79/88/583047988.db2.gz LGJFBVVKNZLHBT-YUMQZZPRSA-N 0 0 182.223 0.096 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCS[C@@H]1C 825534049 583047997 /nfs/dbraw/zinc/04/79/97/583047997.db2.gz CJBBHZHEMCBZLU-HTQZYQBOSA-N 0 0 198.291 0.813 20 30 ACEDRN C#CCNC(=O)N1CCC(C#C)CC1 825534220 583048047 /nfs/dbraw/zinc/04/80/47/583048047.db2.gz KGZGSISUSUNJRC-UHFFFAOYSA-N 0 0 190.246 0.674 20 30 ACEDRN C=CCCONC(=O)[C@@H]1CCOC1 825555581 583048085 /nfs/dbraw/zinc/04/80/85/583048085.db2.gz CHMKFKXYPHUEFY-MRVPVSSYSA-N 0 0 185.223 0.647 20 30 ACEDRN C#CCNC(=O)N[C@H]1CO[C@H](C)C1 825534287 583048108 /nfs/dbraw/zinc/04/81/08/583048108.db2.gz LGJFBVVKNZLHBT-HTQZYQBOSA-N 0 0 182.223 0.096 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCS[C@@H]1C 825534051 583048111 /nfs/dbraw/zinc/04/81/11/583048111.db2.gz CJBBHZHEMCBZLU-SFYZADRCSA-N 0 0 198.291 0.813 20 30 ACEDRN CC#CC[NH2+][C@](C)(C(=O)[O-])C1CC1 825711225 583048471 /nfs/dbraw/zinc/04/84/71/583048471.db2.gz UOOKYRZFELMTCJ-JTQLQIEISA-N 0 0 181.235 0.853 20 30 ACEDRN C=CC[NH2+][C@](C)(COC)CC(=O)[O-] 825691882 583048506 /nfs/dbraw/zinc/04/85/06/583048506.db2.gz BZZSBGHSKPCRLR-VIFPVBQESA-N 0 0 187.239 0.642 20 30 ACEDRN CC#CC[NH2+][C@@](C)(C(=O)[O-])C1CC1 825711226 583048519 /nfs/dbraw/zinc/04/85/19/583048519.db2.gz UOOKYRZFELMTCJ-SNVBAGLBSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CC[NH2+][C@](C)(CC)CC(=O)[O-] 825625498 583048542 /nfs/dbraw/zinc/04/85/42/583048542.db2.gz GTPMONFAMBLYIC-SECBINFHSA-N 0 0 169.224 0.853 20 30 ACEDRN C=CC[NH2+][C@@](C)(COC)CC(=O)[O-] 825691881 583048696 /nfs/dbraw/zinc/04/86/96/583048696.db2.gz BZZSBGHSKPCRLR-SECBINFHSA-N 0 0 187.239 0.642 20 30 ACEDRN C#CC[NH2+][C@](C)(COC)CC(=O)[O-] 825625936 583048721 /nfs/dbraw/zinc/04/87/21/583048721.db2.gz QEXILZCFAZZSEB-VIFPVBQESA-N 0 0 185.223 0.089 20 30 ACEDRN C#CC[NH2+][C@@](C)(COC)CC(=O)[O-] 825625935 583048868 /nfs/dbraw/zinc/04/88/68/583048868.db2.gz QEXILZCFAZZSEB-SECBINFHSA-N 0 0 185.223 0.089 20 30 ACEDRN CC#CC[NH2+][C@](C)(COC)CC(=O)[O-] 825711297 583048958 /nfs/dbraw/zinc/04/89/58/583048958.db2.gz YAIIWFFVYJLIEQ-JTQLQIEISA-N 0 0 199.250 0.479 20 30 ACEDRN C#CC[NH2+]C1(CC(=O)[O-])CCOCC1 825625799 583049018 /nfs/dbraw/zinc/04/90/18/583049018.db2.gz NPGSJBAUFLLKCE-UHFFFAOYSA-N 0 0 197.234 0.233 20 30 ACEDRN C#CC[NH2+][C@@](C)(CC)CC(=O)[O-] 825625499 583049020 /nfs/dbraw/zinc/04/90/20/583049020.db2.gz GTPMONFAMBLYIC-VIFPVBQESA-N 0 0 169.224 0.853 20 30 ACEDRN CC#CC[NH2+][C@@](C)(COC)CC(=O)[O-] 825711298 583049033 /nfs/dbraw/zinc/04/90/33/583049033.db2.gz YAIIWFFVYJLIEQ-SNVBAGLBSA-N 0 0 199.250 0.479 20 30 ACEDRN C=CC[NH2+]C1(CC(=O)[O-])CCOCC1 825691976 583049042 /nfs/dbraw/zinc/04/90/42/583049042.db2.gz FPPQDJBCXAUQER-UHFFFAOYSA-N 0 0 199.250 0.786 20 30 ACEDRN CC(C)CON=c1nc[nH]cc1C#N 825885541 583049368 /nfs/dbraw/zinc/04/93/68/583049368.db2.gz NORXXEAYNRASAP-UHFFFAOYSA-N 0 0 192.222 0.770 20 30 ACEDRN C=CCCn1cc(CNCCF)nn1 825757903 583049575 /nfs/dbraw/zinc/04/95/75/583049575.db2.gz YHRUKYSDFBOLSI-UHFFFAOYSA-N 0 0 198.245 0.913 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1n[nH]c(C)c1C 825857471 583050064 /nfs/dbraw/zinc/05/00/64/583050064.db2.gz OMTRFJUCSFJZDF-SSDOTTSWSA-N 0 0 195.222 0.512 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1n[nH]c(C)c1C 825857472 583050127 /nfs/dbraw/zinc/05/01/27/583050127.db2.gz OMTRFJUCSFJZDF-ZETCQYMHSA-N 0 0 195.222 0.512 20 30 ACEDRN C=CCN(C(=O)[C@H](O)C=C)C(C)C 826075061 583050546 /nfs/dbraw/zinc/05/05/46/583050546.db2.gz NTQMGMINXCVVSQ-SECBINFHSA-N 0 0 183.251 0.956 20 30 ACEDRN C=CCN(C(=O)[C@H]1CC(=O)N1)C(C)C 826071288 583050647 /nfs/dbraw/zinc/05/06/47/583050647.db2.gz KANZCXZNKJWKSF-MRVPVSSYSA-N 0 0 196.250 0.298 20 30 ACEDRN CCON(C)c1ncncc1C#N 825985705 583050654 /nfs/dbraw/zinc/05/06/54/583050654.db2.gz XAPWTPPVNCOSLB-UHFFFAOYSA-N 0 0 178.195 0.736 20 30 ACEDRN C#CCCNC(=O)N[C@H]1CO[C@@H](C)C1 825995847 583050687 /nfs/dbraw/zinc/05/06/87/583050687.db2.gz XPAJSYONNVIXEX-DTWKUNHWSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCCNC(=O)N[C@H]1CO[C@H](C)C1 825995849 583050708 /nfs/dbraw/zinc/05/07/08/583050708.db2.gz XPAJSYONNVIXEX-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCCNC(=O)N[C@@H]1CO[C@@H](C)C1 825995848 583050788 /nfs/dbraw/zinc/05/07/88/583050788.db2.gz XPAJSYONNVIXEX-IUCAKERBSA-N 0 0 196.250 0.486 20 30 ACEDRN C=CCN(C(=O)[C@@H](O)C=C)C(C)C 826075062 583050881 /nfs/dbraw/zinc/05/08/81/583050881.db2.gz NTQMGMINXCVVSQ-VIFPVBQESA-N 0 0 183.251 0.956 20 30 ACEDRN C=CCN(C(=O)[C@@H]1CC(=O)N1)C(C)C 826071289 583050929 /nfs/dbraw/zinc/05/09/29/583050929.db2.gz KANZCXZNKJWKSF-QMMMGPOBSA-N 0 0 196.250 0.298 20 30 ACEDRN C#CCCNC(=O)N[C@@H]1CO[C@H](C)C1 825995846 583050940 /nfs/dbraw/zinc/05/09/40/583050940.db2.gz XPAJSYONNVIXEX-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN Cc1nnc(NC(=O)C#CC(C)C)[nH]1 826049063 583050943 /nfs/dbraw/zinc/05/09/43/583050943.db2.gz OHVIIUGMGKETMO-UHFFFAOYSA-N 0 0 192.222 0.711 20 30 ACEDRN C#CCNC(=O)N(C)[C@@H]1CCC[C@H]1O 887340819 583508275 /nfs/dbraw/zinc/50/82/75/583508275.db2.gz NIOIMRCXXLQQSY-RKDXNWHRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1CO[C@@H](C)C1 826532108 583051151 /nfs/dbraw/zinc/05/11/51/583051151.db2.gz RMUOLODWIMGPHR-CIUDSAMLSA-N 0 0 196.250 0.485 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC1CC(C)C1 826609461 583051316 /nfs/dbraw/zinc/05/13/16/583051316.db2.gz FZGYYPYSSVOPSV-HWOCKDDLSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC1CC(C)C1 826609462 583051457 /nfs/dbraw/zinc/05/14/57/583051457.db2.gz FZGYYPYSSVOPSV-KYHHOPLUSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC1CCN(c2nnnn2C)CC1 826720839 583051491 /nfs/dbraw/zinc/05/14/91/583051491.db2.gz OZIDYHSLEYPHQN-UHFFFAOYSA-N 0 0 191.238 0.060 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1CO[C@@H](C)C1 826532116 583051556 /nfs/dbraw/zinc/05/15/56/583051556.db2.gz RMUOLODWIMGPHR-XHNCKOQMSA-N 0 0 196.250 0.485 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1CO[C@H](C)C1 826532117 583051774 /nfs/dbraw/zinc/05/17/74/583051774.db2.gz RMUOLODWIMGPHR-YIZRAAEISA-N 0 0 196.250 0.485 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1CO[C@H](C)C1 826532115 583051803 /nfs/dbraw/zinc/05/18/03/583051803.db2.gz RMUOLODWIMGPHR-DJLDLDEBSA-N 0 0 196.250 0.485 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H](C)C=C 826854799 583051975 /nfs/dbraw/zinc/05/19/75/583051975.db2.gz SEBXYLRPZFPAAP-DTWKUNHWSA-N 0 0 181.235 0.715 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC1CC=CC1 826918821 583051982 /nfs/dbraw/zinc/05/19/82/583051982.db2.gz HMFYENRLKIGLOI-VIFPVBQESA-N 0 0 193.246 0.860 20 30 ACEDRN CC(C)C#CC(=O)NCc1cocn1 826815477 583052011 /nfs/dbraw/zinc/05/20/11/583052011.db2.gz LMJKMRUOAQHARO-UHFFFAOYSA-N 0 0 192.218 0.950 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H](C)C=C 826854798 583052066 /nfs/dbraw/zinc/05/20/66/583052066.db2.gz SEBXYLRPZFPAAP-BDAKNGLRSA-N 0 0 181.235 0.715 20 30 ACEDRN C=C[C@H](C)NC(=O)CC1(O)CCC1 826854935 583052265 /nfs/dbraw/zinc/05/22/65/583052265.db2.gz WBMUZSQPYNABQZ-QMMMGPOBSA-N 0 0 183.251 0.982 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H](C)C=C 826854800 583052286 /nfs/dbraw/zinc/05/22/86/583052286.db2.gz SEBXYLRPZFPAAP-IUCAKERBSA-N 0 0 181.235 0.715 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H](C)C=C 826854801 583052346 /nfs/dbraw/zinc/05/23/46/583052346.db2.gz SEBXYLRPZFPAAP-RKDXNWHRSA-N 0 0 181.235 0.715 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC1CC=CC1 826918820 583052416 /nfs/dbraw/zinc/05/24/16/583052416.db2.gz HMFYENRLKIGLOI-SECBINFHSA-N 0 0 193.246 0.860 20 30 ACEDRN C#CCCNC(=O)c1ncc[nH]1 827692742 583055791 /nfs/dbraw/zinc/05/57/91/583055791.db2.gz MJRMAUWXKHKWRU-UHFFFAOYSA-N 0 0 163.180 0.163 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC1(O)CCC1 826854934 583052523 /nfs/dbraw/zinc/05/25/23/583052523.db2.gz WBMUZSQPYNABQZ-MRVPVSSYSA-N 0 0 183.251 0.982 20 30 ACEDRN CC1=NO[C@@H](C(=O)NC[C@@H](C)C#N)C1 827105797 583052905 /nfs/dbraw/zinc/05/29/05/583052905.db2.gz IKECYHMEAOIOLL-POYBYMJQSA-N 0 0 195.222 0.427 20 30 ACEDRN CC1=NO[C@H](C(=O)NC[C@@H](C)C#N)C1 827105799 583052966 /nfs/dbraw/zinc/05/29/66/583052966.db2.gz IKECYHMEAOIOLL-XPUUQOCRSA-N 0 0 195.222 0.427 20 30 ACEDRN CC1=NO[C@H](C(=O)NC[C@H](C)C#N)C1 827105798 583053053 /nfs/dbraw/zinc/05/30/53/583053053.db2.gz IKECYHMEAOIOLL-SVRRBLITSA-N 0 0 195.222 0.427 20 30 ACEDRN CC1=NO[C@@H](C(=O)NC[C@H](C)C#N)C1 827105796 583053072 /nfs/dbraw/zinc/05/30/72/583053072.db2.gz IKECYHMEAOIOLL-HTRCEHHLSA-N 0 0 195.222 0.427 20 30 ACEDRN C#Cc1cnc(N(CC)CCO)nc1 827270382 583053418 /nfs/dbraw/zinc/05/34/18/583053418.db2.gz YOCJIZAHIDORMI-UHFFFAOYSA-N 0 0 191.234 0.277 20 30 ACEDRN C#Cc1cnc(N[C@@H](C)COC)nc1 827276413 583053668 /nfs/dbraw/zinc/05/36/68/583053668.db2.gz HKGXZMYFQYNJPV-QMMMGPOBSA-N 0 0 191.234 0.905 20 30 ACEDRN C#Cc1cnc(N[C@H](CC)CO)nc1 827269799 583053674 /nfs/dbraw/zinc/05/36/74/583053674.db2.gz ARTXWEFDMUXEOJ-SECBINFHSA-N 0 0 191.234 0.641 20 30 ACEDRN C#Cc1cnc(NCCCOC)nc1 827270197 583053689 /nfs/dbraw/zinc/05/36/89/583053689.db2.gz RSEUAKINTSTSKP-UHFFFAOYSA-N 0 0 191.234 0.906 20 30 ACEDRN CC(C)C#CC(=O)NCc1ncc[nH]1 827296402 583053694 /nfs/dbraw/zinc/05/36/94/583053694.db2.gz CPFJOGKXOJGTIS-UHFFFAOYSA-N 0 0 191.234 0.685 20 30 ACEDRN C#Cc1cnc(N[C@@H](CC)CO)nc1 827269800 583053866 /nfs/dbraw/zinc/05/38/66/583053866.db2.gz ARTXWEFDMUXEOJ-VIFPVBQESA-N 0 0 191.234 0.641 20 30 ACEDRN C#Cc1cnc(NCC)nc1 827270334 583053868 /nfs/dbraw/zinc/05/38/68/583053868.db2.gz XGYXJGVDBDQKTF-UHFFFAOYSA-N 0 0 147.181 0.890 20 30 ACEDRN C#Cc1cnc(N[C@H](C)COC)nc1 827276412 583053922 /nfs/dbraw/zinc/05/39/22/583053922.db2.gz HKGXZMYFQYNJPV-MRVPVSSYSA-N 0 0 191.234 0.905 20 30 ACEDRN C#Cc1cnc(N(C)CCOC)nc1 827434724 583054299 /nfs/dbraw/zinc/05/42/99/583054299.db2.gz KBLYNZNOLCCXQC-UHFFFAOYSA-N 0 0 191.234 0.541 20 30 ACEDRN C#Cc1cnc(NCCOCC)nc1 827405857 583054695 /nfs/dbraw/zinc/05/46/95/583054695.db2.gz CBMRUZCGPVDXHV-UHFFFAOYSA-N 0 0 191.234 0.906 20 30 ACEDRN COC1CN(C(=O)C#CC(C)C)C1 827397871 583054698 /nfs/dbraw/zinc/05/46/98/583054698.db2.gz WCEBWRJZXRLLDX-UHFFFAOYSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CC(C)=NO1 827634286 583054935 /nfs/dbraw/zinc/05/49/35/583054935.db2.gz NNGWVOXUWGJURG-QMMMGPOBSA-N 0 0 194.234 0.679 20 30 ACEDRN C#CCCNC(=O)Cc1cscn1 827686704 583055154 /nfs/dbraw/zinc/05/51/54/583055154.db2.gz CSKDTRPCOLSKPM-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](O)C=C 827634107 583055171 /nfs/dbraw/zinc/05/51/71/583055171.db2.gz JDPKTZNOJKZESA-ZETCQYMHSA-N 0 0 167.208 0.061 20 30 ACEDRN C#Cc1cnc(N[C@@H](C)CCO)nc1 827655031 583055192 /nfs/dbraw/zinc/05/51/92/583055192.db2.gz KAEUBTUBCNCKDB-QMMMGPOBSA-N 0 0 191.234 0.641 20 30 ACEDRN CC#CCNC(=O)CC1(O)CCC1 827521308 583055210 /nfs/dbraw/zinc/05/52/10/583055210.db2.gz PQSDSMBMNPDLMB-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN C#Cc1cnc(NCC[C@H](C)O)nc1 827629654 583055227 /nfs/dbraw/zinc/05/52/27/583055227.db2.gz MYSWJWQPSWRXRI-QMMMGPOBSA-N 0 0 191.234 0.641 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CC(C)=NO1 827634285 583055233 /nfs/dbraw/zinc/05/52/33/583055233.db2.gz NNGWVOXUWGJURG-MRVPVSSYSA-N 0 0 194.234 0.679 20 30 ACEDRN C#CCCNC(=O)c1cn(CC)cn1 827686574 583055285 /nfs/dbraw/zinc/05/52/85/583055285.db2.gz CBLYRCOJXRZHON-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](O)C1CC1 827630448 583055329 /nfs/dbraw/zinc/05/53/29/583055329.db2.gz YXZUWJHWERSIIY-MRVPVSSYSA-N 0 0 181.235 0.285 20 30 ACEDRN C#CC(C)(C)NC(=O)Cc1ncc[nH]1 827634666 583055332 /nfs/dbraw/zinc/05/53/32/583055332.db2.gz XUQZZCBAAMPUBE-UHFFFAOYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](O)C1CC1 827630449 583055416 /nfs/dbraw/zinc/05/54/16/583055416.db2.gz YXZUWJHWERSIIY-QMMMGPOBSA-N 0 0 181.235 0.285 20 30 ACEDRN C#Cc1cnc(NCC(C)(C)O)nc1 827550818 583055498 /nfs/dbraw/zinc/05/54/98/583055498.db2.gz GNCLJHUMCASZHH-UHFFFAOYSA-N 0 0 191.234 0.641 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](O)C=C 827634106 583055547 /nfs/dbraw/zinc/05/55/47/583055547.db2.gz JDPKTZNOJKZESA-SSDOTTSWSA-N 0 0 167.208 0.061 20 30 ACEDRN C#Cc1cnc(N[C@H](C)CCO)nc1 827655030 583055611 /nfs/dbraw/zinc/05/56/11/583055611.db2.gz KAEUBTUBCNCKDB-MRVPVSSYSA-N 0 0 191.234 0.641 20 30 ACEDRN C#CC(C)(C)NC(=O)c1ncc[nH]1 827633650 583055641 /nfs/dbraw/zinc/05/56/41/583055641.db2.gz AEIDDILLAUCVIR-UHFFFAOYSA-N 0 0 177.207 0.551 20 30 ACEDRN C#CCCNC(=O)[C@@](C)(O)C=C 827693071 583055806 /nfs/dbraw/zinc/05/58/06/583055806.db2.gz XMAIYJDFOPBXKZ-VIFPVBQESA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCCNC(=O)[C@H]1CC(C)=NO1 827687145 583055828 /nfs/dbraw/zinc/05/58/28/583055828.db2.gz LMXJYZZYHGQDCE-MRVPVSSYSA-N 0 0 180.207 0.291 20 30 ACEDRN C#CCCNC(=O)[C@](C)(O)C=C 827693070 583055846 /nfs/dbraw/zinc/05/58/46/583055846.db2.gz XMAIYJDFOPBXKZ-SECBINFHSA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCCNC(=O)C#CC(C)C 827692304 583055855 /nfs/dbraw/zinc/05/58/55/583055855.db2.gz HYQRQQGXPIRAQZ-UHFFFAOYSA-N 0 0 163.220 0.785 20 30 ACEDRN C#CCCNC(=O)[C@@H]1CC(C)=NO1 827687146 583055863 /nfs/dbraw/zinc/05/58/63/583055863.db2.gz LMXJYZZYHGQDCE-QMMMGPOBSA-N 0 0 180.207 0.291 20 30 ACEDRN C#CCCNC(=O)c1nccnc1C 827686792 583055867 /nfs/dbraw/zinc/05/58/67/583055867.db2.gz GLKAPIJNPHXPBU-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN C#CCCNC(=O)Cc1ncc[nH]1 827687986 583055875 /nfs/dbraw/zinc/05/58/75/583055875.db2.gz XPOJQVPZQOYELV-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C#CCCNC(=O)CCc1ccon1 827687605 583055889 /nfs/dbraw/zinc/05/58/89/583055889.db2.gz QYTIQLFQUSCSAL-UHFFFAOYSA-N 0 0 192.218 0.747 20 30 ACEDRN C#CCCNC(=O)CCCF 827692810 583055893 /nfs/dbraw/zinc/05/58/93/583055893.db2.gz PCXVUKYSOIDCSH-UHFFFAOYSA-N 0 0 157.188 0.876 20 30 ACEDRN C#CCCNC(=O)c1conc1CC 827692409 583055943 /nfs/dbraw/zinc/05/59/43/583055943.db2.gz IMJGYWZMXHXDEZ-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(=C)Cl 828214165 583056463 /nfs/dbraw/zinc/05/64/63/583056463.db2.gz WQAOZRAOKZKASE-QMMMGPOBSA-N 0 0 189.642 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(=C)Cl 828208664 583056518 /nfs/dbraw/zinc/05/65/18/583056518.db2.gz OLXPHGNFJCVJKT-ZCFIWIBFSA-N 0 0 175.615 0.402 20 30 ACEDRN C=C(Cl)CNC(=O)Cc1ncc[nH]1 828208426 583056661 /nfs/dbraw/zinc/05/66/61/583056661.db2.gz HSQAVPKMAWQBAE-UHFFFAOYSA-N 0 0 199.641 0.821 20 30 ACEDRN CC(C)C#CC(=O)NCC[C@H](C)O 828149781 583056821 /nfs/dbraw/zinc/05/68/21/583056821.db2.gz NQBWZVZUAYMTRJ-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H](O)C1CC1 828213400 583057014 /nfs/dbraw/zinc/05/70/14/583057014.db2.gz IAGTVIUNGOWEOJ-SSDOTTSWSA-N 0 0 189.642 0.626 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(=C)Cl 828214164 583057081 /nfs/dbraw/zinc/05/70/81/583057081.db2.gz WQAOZRAOKZKASE-MRVPVSSYSA-N 0 0 189.642 0.792 20 30 ACEDRN C=C(Cl)CNC(=O)[C@@H](O)C1CC1 828213401 583057167 /nfs/dbraw/zinc/05/71/67/583057167.db2.gz IAGTVIUNGOWEOJ-ZETCQYMHSA-N 0 0 189.642 0.626 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(=C)Cl 828208660 583057221 /nfs/dbraw/zinc/05/72/21/583057221.db2.gz OLXPHGNFJCVJKT-LURJTMIESA-N 0 0 175.615 0.402 20 30 ACEDRN C#Cc1cnc(NC[C@@H](O)CC)nc1 828241532 583057393 /nfs/dbraw/zinc/05/73/93/583057393.db2.gz NPDDAWZWRGEGOZ-VIFPVBQESA-N 0 0 191.234 0.641 20 30 ACEDRN C#CCCNC(=O)NOCCC 828272916 583057533 /nfs/dbraw/zinc/05/75/33/583057533.db2.gz QQDZAOPQDYEHLP-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN C#CCN(CC)C(=O)NOCCC 828251872 583057664 /nfs/dbraw/zinc/05/76/64/583057664.db2.gz LUKZGQULTBXKDT-UHFFFAOYSA-N 0 0 184.239 0.993 20 30 ACEDRN C#CCNC(=O)NOCCC 828232010 583057739 /nfs/dbraw/zinc/05/77/39/583057739.db2.gz JDPVTZNAHGCPER-UHFFFAOYSA-N 0 0 156.185 0.260 20 30 ACEDRN CCCONC(=O)NCCCC#N 828307163 583058012 /nfs/dbraw/zinc/05/80/12/583058012.db2.gz LLGNSXUBTYOWCW-UHFFFAOYSA-N 0 0 185.227 0.931 20 30 ACEDRN C=CCN(C)CC[S@](C)=O 828322949 583058146 /nfs/dbraw/zinc/05/81/46/583058146.db2.gz QFRAJDAMOSNYQX-JTQLQIEISA-N 0 0 161.270 0.483 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NOCCC 828318631 583058179 /nfs/dbraw/zinc/05/81/79/583058179.db2.gz SSSZJFXSQAQGPW-QMMMGPOBSA-N 0 0 184.239 0.991 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC1(C)C 828405175 583058200 /nfs/dbraw/zinc/05/82/00/583058200.db2.gz VYFUNKGBDHECOS-JTQLQIEISA-N 0 0 183.251 0.934 20 30 ACEDRN CC#CCNC(=O)NOCCC 828334752 583058279 /nfs/dbraw/zinc/05/82/79/583058279.db2.gz TZUDZMVEGSBAEH-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN CC#CCN(C)C(=O)NOCCC 828339040 583058374 /nfs/dbraw/zinc/05/83/74/583058374.db2.gz WGSCBMVJZXPZQA-UHFFFAOYSA-N 0 0 184.239 0.993 20 30 ACEDRN C#CCOCCNC(=O)C(C)(C)C=C 828333399 583058435 /nfs/dbraw/zinc/05/84/35/583058435.db2.gz HARSFJFFZWFISN-UHFFFAOYSA-N 0 0 195.262 0.965 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOCCC 828334437 583058466 /nfs/dbraw/zinc/05/84/66/583058466.db2.gz OOZFRRMHRBENNX-SSDOTTSWSA-N 0 0 170.212 0.649 20 30 ACEDRN C#C[C@H](C)NC(=O)NOCCC 828334438 583058483 /nfs/dbraw/zinc/05/84/83/583058483.db2.gz OOZFRRMHRBENNX-ZETCQYMHSA-N 0 0 170.212 0.649 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NOCCC 828318630 583058498 /nfs/dbraw/zinc/05/84/98/583058498.db2.gz SSSZJFXSQAQGPW-MRVPVSSYSA-N 0 0 184.239 0.991 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCC1(C)C 828405176 583058552 /nfs/dbraw/zinc/05/85/52/583058552.db2.gz VYFUNKGBDHECOS-SNVBAGLBSA-N 0 0 183.251 0.934 20 30 ACEDRN C#CCN(C)C(=O)NOCCC 828334111 583058575 /nfs/dbraw/zinc/05/85/75/583058575.db2.gz JQUMNGOQNQMJBR-UHFFFAOYSA-N 0 0 170.212 0.603 20 30 ACEDRN CC(C)C#CC(=O)NCC1(O)CCC1 828356935 583058603 /nfs/dbraw/zinc/05/86/03/583058603.db2.gz PXWRLPQUNLRHGX-UHFFFAOYSA-N 0 0 195.262 0.677 20 30 ACEDRN C=CCN(C)CC[S@@](C)=O 828322950 583058696 /nfs/dbraw/zinc/05/86/96/583058696.db2.gz QFRAJDAMOSNYQX-SNVBAGLBSA-N 0 0 161.270 0.483 20 30 ACEDRN CCCONC(=O)NCC1(C#N)CC1 828322867 583058780 /nfs/dbraw/zinc/05/87/80/583058780.db2.gz OPPYDLMJDUTWLL-UHFFFAOYSA-N 0 0 197.238 0.931 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1CO[C@@H](C)C1 828439874 583059042 /nfs/dbraw/zinc/05/90/42/583059042.db2.gz LLJFVBLIAIVPDQ-DTWKUNHWSA-N 0 0 196.250 0.438 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1CO[C@H](C)C1 828439873 583059063 /nfs/dbraw/zinc/05/90/63/583059063.db2.gz LLJFVBLIAIVPDQ-BDAKNGLRSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@@H](C)N(C)CC[S@@](C)=O 828433977 583059074 /nfs/dbraw/zinc/05/90/74/583059074.db2.gz IBHYZESJYYWQJC-LDYMZIIASA-N 0 0 173.281 0.318 20 30 ACEDRN C#CCSCCNC(=O)[C@H](O)C=C 828460393 583059112 /nfs/dbraw/zinc/05/91/12/583059112.db2.gz YNFBFGDISJTTIN-MRVPVSSYSA-N 0 0 199.275 0.016 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1CO[C@@H](C)C1 828439876 583059115 /nfs/dbraw/zinc/05/91/15/583059115.db2.gz LLJFVBLIAIVPDQ-IUCAKERBSA-N 0 0 196.250 0.438 20 30 ACEDRN C#C[C@H](C)N(C)CC[S@@](C)=O 828433974 583059142 /nfs/dbraw/zinc/05/91/42/583059142.db2.gz IBHYZESJYYWQJC-GZMMTYOYSA-N 0 0 173.281 0.318 20 30 ACEDRN C#C[C@@H](C)N(C)CC[S@](C)=O 828433975 583059162 /nfs/dbraw/zinc/05/91/62/583059162.db2.gz IBHYZESJYYWQJC-KCJUWKMLSA-N 0 0 173.281 0.318 20 30 ACEDRN C#C[C@H](C)N(C)CC[S@](C)=O 828433976 583059216 /nfs/dbraw/zinc/05/92/16/583059216.db2.gz IBHYZESJYYWQJC-KWQFWETISA-N 0 0 173.281 0.318 20 30 ACEDRN C#CCSCCNC(=O)[C@@H](O)C=C 828460399 583059326 /nfs/dbraw/zinc/05/93/26/583059326.db2.gz YNFBFGDISJTTIN-QMMMGPOBSA-N 0 0 199.275 0.016 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1CO[C@H](C)C1 828439877 583059425 /nfs/dbraw/zinc/05/94/25/583059425.db2.gz LLJFVBLIAIVPDQ-RKDXNWHRSA-N 0 0 196.250 0.438 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC1(C)C 828413399 583059454 /nfs/dbraw/zinc/05/94/54/583059454.db2.gz TZBVNDWSLMYGLU-SSDOTTSWSA-N 0 0 169.224 0.544 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC1(C)C 828413400 583059472 /nfs/dbraw/zinc/05/94/72/583059472.db2.gz TZBVNDWSLMYGLU-ZETCQYMHSA-N 0 0 169.224 0.544 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)CC(N)=O 828600978 583059868 /nfs/dbraw/zinc/05/98/68/583059868.db2.gz MZSUSVKUVLMXPQ-QMMMGPOBSA-N 0 0 196.250 0.026 20 30 ACEDRN CC#CCN(C)CC[S@](C)=O 828581494 583059901 /nfs/dbraw/zinc/05/99/01/583059901.db2.gz NWLAMLGNVIJDHY-NSHDSACASA-N 0 0 173.281 0.320 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](C)CC(N)=O 828600977 583060259 /nfs/dbraw/zinc/06/02/59/583060259.db2.gz MZSUSVKUVLMXPQ-MRVPVSSYSA-N 0 0 196.250 0.026 20 30 ACEDRN CC#CCN(C)CC[S@@](C)=O 828581493 583060346 /nfs/dbraw/zinc/06/03/46/583060346.db2.gz NWLAMLGNVIJDHY-LLVKDONJSA-N 0 0 173.281 0.320 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCO[C@H]1C=C 828860928 583060585 /nfs/dbraw/zinc/06/05/85/583060585.db2.gz KCYWVHBJBRKQJP-BBBLOLIVSA-N 0 0 193.246 0.715 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@@H](O)C=C 828825579 583060655 /nfs/dbraw/zinc/06/06/55/583060655.db2.gz TWSMHCFCEAKTLU-JTQLQIEISA-N 0 0 191.230 0.018 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](CCC)OC 828862699 583060678 /nfs/dbraw/zinc/06/06/78/583060678.db2.gz XMBWEWTWZMNWFA-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCN(CC[S@@](C)=O)C1CC1 828891530 583060742 /nfs/dbraw/zinc/06/07/42/583060742.db2.gz RURXODDRWZZYSL-GFCCVEGCSA-N 0 0 185.292 0.463 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](CCC)OC 828862694 583060813 /nfs/dbraw/zinc/06/08/13/583060813.db2.gz XMBWEWTWZMNWFA-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H](C)C#C 828860936 583060829 /nfs/dbraw/zinc/06/08/29/583060829.db2.gz KIAXVIQBZFLEPH-RKDXNWHRSA-N 0 0 179.219 0.163 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H](C)C#C 828860935 583060851 /nfs/dbraw/zinc/06/08/51/583060851.db2.gz KIAXVIQBZFLEPH-IUCAKERBSA-N 0 0 179.219 0.163 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C(=O)CC)CC1 828860519 583060895 /nfs/dbraw/zinc/06/08/95/583060895.db2.gz DJVXPWGVBNKFBF-MRVPVSSYSA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cn1ccc(C)n1 828860925 583060907 /nfs/dbraw/zinc/06/09/07/583060907.db2.gz KCRBLDYFKBFIEB-MRVPVSSYSA-N 0 0 191.234 0.329 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C(=O)CC)CC1 828860520 583060947 /nfs/dbraw/zinc/06/09/47/583060947.db2.gz DJVXPWGVBNKFBF-QMMMGPOBSA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CCC)OC 828862697 583060953 /nfs/dbraw/zinc/06/09/53/583060953.db2.gz XMBWEWTWZMNWFA-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCN(CC#CC)C(=O)[C@H](O)C=C 828825580 583061004 /nfs/dbraw/zinc/06/10/04/583061004.db2.gz TWSMHCFCEAKTLU-SNVBAGLBSA-N 0 0 191.230 0.018 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H](C)C#C 828860934 583061086 /nfs/dbraw/zinc/06/10/86/583061086.db2.gz KIAXVIQBZFLEPH-DTWKUNHWSA-N 0 0 179.219 0.163 20 30 ACEDRN C#CCN(CC[S@](C)=O)C1CC1 828891531 583061107 /nfs/dbraw/zinc/06/11/07/583061107.db2.gz RURXODDRWZZYSL-LBPRGKRZSA-N 0 0 185.292 0.463 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCO[C@H]1C=C 828860927 583061117 /nfs/dbraw/zinc/06/11/17/583061117.db2.gz KCYWVHBJBRKQJP-AEJSXWLSSA-N 0 0 193.246 0.715 20 30 ACEDRN C#C[C@H](C)NC(=O)Cn1ccc(C)n1 828860926 583061149 /nfs/dbraw/zinc/06/11/49/583061149.db2.gz KCRBLDYFKBFIEB-QMMMGPOBSA-N 0 0 191.234 0.329 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H](C)C#C 828860933 583061183 /nfs/dbraw/zinc/06/11/83/583061183.db2.gz KIAXVIQBZFLEPH-BDAKNGLRSA-N 0 0 179.219 0.163 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CCC)OC 828862698 583061212 /nfs/dbraw/zinc/06/12/12/583061212.db2.gz XMBWEWTWZMNWFA-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CC(=O)N1CC(C(F)(F)F)C1 829150142 583061793 /nfs/dbraw/zinc/06/17/93/583061793.db2.gz IXVCTJYFNHIGFQ-UHFFFAOYSA-N 0 0 177.125 0.640 20 30 ACEDRN C#CCN(C)Cc1cccnc1N 829159623 583061857 /nfs/dbraw/zinc/06/18/57/583061857.db2.gz VDKJGMANIFRBLJ-UHFFFAOYSA-N 0 0 175.235 0.729 20 30 ACEDRN CC(C)C#CC(=O)NCC(C)(C)O 829270476 583062040 /nfs/dbraw/zinc/06/20/40/583062040.db2.gz CZBIBRLKMPLABR-UHFFFAOYSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCN(C)Cc1c(C)nnn1CC 829159890 583062093 /nfs/dbraw/zinc/06/20/93/583062093.db2.gz ZYSNNIYCABANGU-UHFFFAOYSA-N 0 0 192.266 0.671 20 30 ACEDRN CC[C@](C)(O)CNC(=O)C#CC(C)C 829263513 583062176 /nfs/dbraw/zinc/06/21/76/583062176.db2.gz KQMFNVCLORWHIT-NSHDSACASA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCN(C)Cc1ccnc(OC)n1 829159187 583062230 /nfs/dbraw/zinc/06/22/30/583062230.db2.gz MJLCPOJMZYMWRU-UHFFFAOYSA-N 0 0 191.234 0.550 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)C#CC(C)C 829263511 583062416 /nfs/dbraw/zinc/06/24/16/583062416.db2.gz KQMFNVCLORWHIT-LLVKDONJSA-N 0 0 197.278 0.923 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1cccn1C 829359996 583062636 /nfs/dbraw/zinc/06/26/36/583062636.db2.gz NPYDADVVUYOSMS-VIFPVBQESA-N 0 0 194.234 0.188 20 30 ACEDRN CC(C)C#CC(=O)N(C)CC[C@H](C)O 829547111 583062645 /nfs/dbraw/zinc/06/26/45/583062645.db2.gz XEJWXAVRKPXQMB-JTQLQIEISA-N 0 0 197.278 0.875 20 30 ACEDRN C#CCN(CC#N)CC[C@@H]1CCOC1 829454814 583062654 /nfs/dbraw/zinc/06/26/54/583062654.db2.gz ZMRWFCVDIMAMTN-LLVKDONJSA-N 0 0 192.262 0.872 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)C(C)(C)O 829445507 583062748 /nfs/dbraw/zinc/06/27/48/583062748.db2.gz MLEVQDRSWMDCLQ-VIFPVBQESA-N 0 0 197.278 0.921 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCc1ccon1 829570563 583062776 /nfs/dbraw/zinc/06/27/76/583062776.db2.gz ORKIPWCWTSNSIN-VIFPVBQESA-N 0 0 196.206 0.228 20 30 ACEDRN C#CCN(CC#N)CC[C@H]1CCOC1 829454815 583062800 /nfs/dbraw/zinc/06/28/00/583062800.db2.gz ZMRWFCVDIMAMTN-NSHDSACASA-N 0 0 192.262 0.872 20 30 ACEDRN CC(C)C#CC(=O)NCc1ccon1 829570330 583062802 /nfs/dbraw/zinc/06/28/02/583062802.db2.gz ODAMBOMNCQSEAF-UHFFFAOYSA-N 0 0 192.218 0.950 20 30 ACEDRN CC(C)C#CC(=O)N(C)C[C@@H](C)O 829541052 583062831 /nfs/dbraw/zinc/06/28/31/583062831.db2.gz ZEFUPFKJYODROV-SECBINFHSA-N 0 0 183.251 0.485 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)c1cn[nH]c1 829456195 583062840 /nfs/dbraw/zinc/06/28/40/583062840.db2.gz QXQVKMRIHZUQIG-VIFPVBQESA-N 0 0 195.222 0.310 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@H](O)C1 829540995 583062887 /nfs/dbraw/zinc/06/28/87/583062887.db2.gz WVBLZGQVCAFDEM-VIFPVBQESA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCN(CC#N)C[C@@H](O)CCC 829453616 583062987 /nfs/dbraw/zinc/06/29/87/583062987.db2.gz FGQAFKZMPYOMMC-JTQLQIEISA-N 0 0 180.251 0.606 20 30 ACEDRN C#CCN(CC#N)C[C@H](O)CCC 829453617 583062996 /nfs/dbraw/zinc/06/29/96/583062996.db2.gz FGQAFKZMPYOMMC-SNVBAGLBSA-N 0 0 180.251 0.606 20 30 ACEDRN CC(C)C#CC(=O)N(C)CC(C)(C)O 829450444 583063061 /nfs/dbraw/zinc/06/30/61/583063061.db2.gz AZDQLVYTYHLUSR-UHFFFAOYSA-N 0 0 197.278 0.875 20 30 ACEDRN CC(C)C#CC(=O)N(C)CC[C@@H](C)O 829547113 583063066 /nfs/dbraw/zinc/06/30/66/583063066.db2.gz XEJWXAVRKPXQMB-SNVBAGLBSA-N 0 0 197.278 0.875 20 30 ACEDRN CC(C)C#CC(=O)N(C)C[C@H](C)O 829541053 583063076 /nfs/dbraw/zinc/06/30/76/583063076.db2.gz ZEFUPFKJYODROV-VIFPVBQESA-N 0 0 183.251 0.485 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)c1cn[nH]c1 829456194 583063078 /nfs/dbraw/zinc/06/30/78/583063078.db2.gz QXQVKMRIHZUQIG-SECBINFHSA-N 0 0 195.222 0.310 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1cccn1C 829359995 583063096 /nfs/dbraw/zinc/06/30/96/583063096.db2.gz NPYDADVVUYOSMS-SECBINFHSA-N 0 0 194.234 0.188 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ncc(C)o1 829388792 583063098 /nfs/dbraw/zinc/06/30/98/583063098.db2.gz TVUNUVOFOAEMQW-ZETCQYMHSA-N 0 0 196.206 0.146 20 30 ACEDRN C#Cc1cnc(N[C@H]2C[C@@H](O)C2)nc1 829481642 583063142 /nfs/dbraw/zinc/06/31/42/583063142.db2.gz RNJLPYHNUWYCIR-DTORHVGOSA-N 0 0 189.218 0.393 20 30 ACEDRN COCC=CC(=O)NC1=NO[C@@H](C)C1 867062512 583063157 /nfs/dbraw/zinc/06/31/57/583063157.db2.gz CZNDCQBXGFPGFU-AVALRIAPSA-N 0 0 198.222 0.428 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCc1ccon1 829570561 583063169 /nfs/dbraw/zinc/06/31/69/583063169.db2.gz ORKIPWCWTSNSIN-SECBINFHSA-N 0 0 196.206 0.228 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ncc(C)o1 829388791 583063189 /nfs/dbraw/zinc/06/31/89/583063189.db2.gz TVUNUVOFOAEMQW-SSDOTTSWSA-N 0 0 196.206 0.146 20 30 ACEDRN COCC=CC(=O)NC1=NO[C@H](C)C1 867062513 583063192 /nfs/dbraw/zinc/06/31/92/583063192.db2.gz CZNDCQBXGFPGFU-KFOINNEUSA-N 0 0 198.222 0.428 20 30 ACEDRN COCC=CC(=O)NC1=NO[C@H](C)C1 867062514 583063197 /nfs/dbraw/zinc/06/31/97/583063197.db2.gz CZNDCQBXGFPGFU-KGGZQZJCSA-N 0 0 198.222 0.428 20 30 ACEDRN COCC=CC(=O)NC1=NO[C@@H](C)C1 867062515 583063264 /nfs/dbraw/zinc/06/32/64/583063264.db2.gz CZNDCQBXGFPGFU-SDLBARTOSA-N 0 0 198.222 0.428 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC[C@@H](OC)C1 829660123 583063438 /nfs/dbraw/zinc/06/34/38/583063438.db2.gz QQQVZKVDXUSUJX-PSASIEDQSA-N 0 0 199.250 0.171 20 30 ACEDRN CO[C@H]1CCN(C(=O)C#CC(C)C)C1 829664833 583063502 /nfs/dbraw/zinc/06/35/02/583063502.db2.gz QJUJROBOJURERR-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@@H](OC)C1 829660125 583063699 /nfs/dbraw/zinc/06/36/99/583063699.db2.gz QQQVZKVDXUSUJX-SCZZXKLOSA-N 0 0 199.250 0.171 20 30 ACEDRN COCCONC(=O)C#CC(C)C 829678399 583063723 /nfs/dbraw/zinc/06/37/23/583063723.db2.gz HOOFABWSYQESDQ-UHFFFAOYSA-N 0 0 185.223 0.340 20 30 ACEDRN CO[C@@H]1CCN(C(=O)C#CC(C)C)C1 829660101 583063926 /nfs/dbraw/zinc/06/39/26/583063926.db2.gz QJUJROBOJURERR-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)Cn1ccc(C)n1 830236198 583066773 /nfs/dbraw/zinc/06/67/73/583066773.db2.gz VRJYARWLMXEUAL-UHFFFAOYSA-N 0 0 191.234 0.283 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CC#C 830236261 583066780 /nfs/dbraw/zinc/06/67/80/583066780.db2.gz XKRHIWSLSUISPC-VIFPVBQESA-N 0 0 179.219 0.116 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@](C)(O)C1 829655835 583063993 /nfs/dbraw/zinc/06/39/93/583063993.db2.gz UHQCIUIUVXXVML-NSHDSACASA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](C)CCO 830318168 583066789 /nfs/dbraw/zinc/06/67/89/583066789.db2.gz FPJNUKJOBWGIRR-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@@](C)(O)C1 829655834 583064080 /nfs/dbraw/zinc/06/40/80/583064080.db2.gz UHQCIUIUVXXVML-LLVKDONJSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCCCCC(=O)N1CC=C(N)N1 829840404 583064569 /nfs/dbraw/zinc/06/45/69/583064569.db2.gz JEZOLEVDICNHFR-UHFFFAOYSA-N 0 0 193.250 0.327 20 30 ACEDRN C=CCCC(=O)N1CC=C(N)N1 829831049 583064668 /nfs/dbraw/zinc/06/46/68/583064668.db2.gz GFHJBQYNACZQCU-UHFFFAOYSA-N 0 0 167.212 0.100 20 30 ACEDRN C=CCCCC(=O)N1CC=C(N)N1 829836339 583064998 /nfs/dbraw/zinc/06/49/98/583064998.db2.gz JJGZOGIAZJMPRP-UHFFFAOYSA-N 0 0 181.239 0.490 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CCCCO1 829921692 583065229 /nfs/dbraw/zinc/06/52/29/583065229.db2.gz URBZPEWWYHRJQV-VIFPVBQESA-N 0 0 197.234 0.579 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC[C@H](C)OC 829910675 583065183 /nfs/dbraw/zinc/06/51/83/583065183.db2.gz IXWVGYYJTGQOSQ-IUCAKERBSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC[C@@H](C)OC 829910676 583065191 /nfs/dbraw/zinc/06/51/91/583065191.db2.gz IXWVGYYJTGQOSQ-RKDXNWHRSA-N 0 0 199.250 0.176 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](C)CCCO 829963818 583065214 /nfs/dbraw/zinc/06/52/14/583065214.db2.gz BULHQTNXACIVND-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC1CCC1 829929898 583065227 /nfs/dbraw/zinc/06/52/27/583065227.db2.gz VZLVUEBFUDCNGX-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC[C@H](C)OC 829910674 583065241 /nfs/dbraw/zinc/06/52/41/583065241.db2.gz IXWVGYYJTGQOSQ-DTWKUNHWSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC[C@@H](C)OC 829910673 583065280 /nfs/dbraw/zinc/06/52/80/583065280.db2.gz IXWVGYYJTGQOSQ-BDAKNGLRSA-N 0 0 199.250 0.176 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CCCCO1 829921691 583065323 /nfs/dbraw/zinc/06/53/23/583065323.db2.gz URBZPEWWYHRJQV-SECBINFHSA-N 0 0 197.234 0.579 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC1CCC1 829929897 583065338 /nfs/dbraw/zinc/06/53/38/583065338.db2.gz VZLVUEBFUDCNGX-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)CCCO 829963817 583065402 /nfs/dbraw/zinc/06/54/02/583065402.db2.gz BULHQTNXACIVND-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C=C[C@@H](CC)CC(=O)N1CCOCN1 830228526 583065608 /nfs/dbraw/zinc/06/56/08/583065608.db2.gz ISSAUYLYCWJVON-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN CC(C)C#CC(=O)NCC1(CO)CC1 830147640 583065830 /nfs/dbraw/zinc/06/58/30/583065830.db2.gz VMCLLXFUANNDPB-UHFFFAOYSA-N 0 0 195.262 0.535 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H](O)C1CC1 830108642 583066119 /nfs/dbraw/zinc/06/61/19/583066119.db2.gz XMVQSVRIKUYLNC-JTQLQIEISA-N 0 0 195.262 0.533 20 30 ACEDRN COC(=O)[C@@H](C)NC(=O)C#CC(C)C 830180233 583066165 /nfs/dbraw/zinc/06/61/65/583066165.db2.gz NCJOPBOSNPABKB-MRVPVSSYSA-N 0 0 197.234 0.324 20 30 ACEDRN C=C[C@H](CC)CC(=O)N1CCOCN1 830228525 583066176 /nfs/dbraw/zinc/06/61/76/583066176.db2.gz ISSAUYLYCWJVON-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN C=C(Cl)CN(C)CCNC(C)=O 830120207 583066197 /nfs/dbraw/zinc/06/61/97/583066197.db2.gz NEYQODREMXERTE-UHFFFAOYSA-N 0 0 190.674 0.807 20 30 ACEDRN C=CCn1cc(C(=O)OCC#N)nn1 830131422 583066305 /nfs/dbraw/zinc/06/63/05/583066305.db2.gz UXAACVYURXHPRV-UHFFFAOYSA-N 0 0 192.178 0.144 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H](O)C1CC1 830108645 583066364 /nfs/dbraw/zinc/06/63/64/583066364.db2.gz XMVQSVRIKUYLNC-SNVBAGLBSA-N 0 0 195.262 0.533 20 30 ACEDRN C=C(Cl)CN[C@@H]1COC[C@H]1OC 830085854 583066500 /nfs/dbraw/zinc/06/65/00/583066500.db2.gz MYZJRTKAZFJCPG-HTQZYQBOSA-N 0 0 191.658 0.742 20 30 ACEDRN CC(C)C#CC(=O)N(CCO)C1CC1 830314657 583066718 /nfs/dbraw/zinc/06/67/18/583066718.db2.gz HDKXIRVQYMLRBW-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](CCC)OC 830235989 583066722 /nfs/dbraw/zinc/06/67/22/583066722.db2.gz PRFBVWPPMKEOGB-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H](O)C(C)C 830243876 583066726 /nfs/dbraw/zinc/06/67/26/583066726.db2.gz SJERGMAFFWFCSB-JTQLQIEISA-N 0 0 197.278 0.779 20 30 ACEDRN C#CCN(C)C(=O)[C@H](CCC)OC 830235990 583066735 /nfs/dbraw/zinc/06/67/35/583066735.db2.gz PRFBVWPPMKEOGB-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CCC[C@H](O)CNC(=O)C#CC(C)C 830243384 583066756 /nfs/dbraw/zinc/06/67/56/583066756.db2.gz ODEYBYARQULWDH-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](C)CCO 830318169 583066760 /nfs/dbraw/zinc/06/67/60/583066760.db2.gz FPJNUKJOBWGIRR-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H](O)C(C)C 830243877 583066806 /nfs/dbraw/zinc/06/68/06/583066806.db2.gz SJERGMAFFWFCSB-SNVBAGLBSA-N 0 0 197.278 0.779 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H](C)CCO 830303773 583066879 /nfs/dbraw/zinc/06/68/79/583066879.db2.gz NXBHZNVIMKHQFL-SNVBAGLBSA-N 0 0 197.278 0.781 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CC#C 830236260 583066915 /nfs/dbraw/zinc/06/69/15/583066915.db2.gz XKRHIWSLSUISPC-SECBINFHSA-N 0 0 179.219 0.116 20 30 ACEDRN CCC[C@@H](O)CNC(=O)C#CC(C)C 830243386 583066931 /nfs/dbraw/zinc/06/69/31/583066931.db2.gz ODEYBYARQULWDH-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCN(C)C(=O)CSC1CC1 830236240 583066937 /nfs/dbraw/zinc/06/69/37/583066937.db2.gz WVJRRGLXZRTZRQ-UHFFFAOYSA-N 0 0 183.276 0.974 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H](C)CCO 830303772 583066988 /nfs/dbraw/zinc/06/69/88/583066988.db2.gz NXBHZNVIMKHQFL-JTQLQIEISA-N 0 0 197.278 0.781 20 30 ACEDRN C[NH2+][C@@H](C(=O)[O-])c1cccc(C#N)c1 831020378 583071236 /nfs/dbraw/zinc/07/12/36/583071236.db2.gz SGBQIRMLQPBWLS-SECBINFHSA-N 0 0 190.202 0.903 20 30 ACEDRN CC[C@H](O)CCNC(=O)C#CC(C)C 830353922 583067213 /nfs/dbraw/zinc/06/72/13/583067213.db2.gz FGIBIYGVFLHVDF-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC(=O)N(OC)[C@H](C)CC 830475796 583067235 /nfs/dbraw/zinc/06/72/35/583067235.db2.gz YWAXBWQNLVVMMF-SSDOTTSWSA-N 0 0 155.197 0.808 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H](C#C)CC 830361991 583067284 /nfs/dbraw/zinc/06/72/84/583067284.db2.gz YGVJZRCUFPINHY-UWVGGRQHSA-N 0 0 193.246 0.553 20 30 ACEDRN COCC1(NC(=O)C#CC(C)C)CC1 830402088 583067331 /nfs/dbraw/zinc/06/73/31/583067331.db2.gz UZQHCEAYQABHDS-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC1(O)CCC1 830361401 583067334 /nfs/dbraw/zinc/06/73/34/583067334.db2.gz KPINCEAULCFSMZ-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN CC[C@H](CCO)NC(=O)C#CC(C)C 830377134 583067347 /nfs/dbraw/zinc/06/73/47/583067347.db2.gz IEVRWYDJQHNTMQ-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCNC(=O)[C@H](C)N1CC[C@H](F)C1 830462195 583067438 /nfs/dbraw/zinc/06/74/38/583067438.db2.gz PEIQGUGFETTZEH-IUCAKERBSA-N 0 0 198.241 0.168 20 30 ACEDRN C=C[C@@H](O)C(=O)N(OC)[C@H](C)CC 830482811 583067482 /nfs/dbraw/zinc/06/74/82/583067482.db2.gz XENXFLJOACHGHQ-HTQZYQBOSA-N 0 0 187.239 0.722 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H](C#C)CC 830361985 583067523 /nfs/dbraw/zinc/06/75/23/583067523.db2.gz YGVJZRCUFPINHY-NXEZZACHSA-N 0 0 193.246 0.553 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N1CC[C@H](F)C1 830462189 583067527 /nfs/dbraw/zinc/06/75/27/583067527.db2.gz PEIQGUGFETTZEH-BDAKNGLRSA-N 0 0 198.241 0.168 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H](C#C)CC 830361992 583067574 /nfs/dbraw/zinc/06/75/74/583067574.db2.gz YGVJZRCUFPINHY-VHSXEESVSA-N 0 0 193.246 0.553 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N1CC[C@@H](F)C1 830462196 583067693 /nfs/dbraw/zinc/06/76/93/583067693.db2.gz PEIQGUGFETTZEH-RKDXNWHRSA-N 0 0 198.241 0.168 20 30 ACEDRN C=C[C@@H](O)C(=O)N(OC)[C@@H](C)CC 830482813 583067750 /nfs/dbraw/zinc/06/77/50/583067750.db2.gz XENXFLJOACHGHQ-JGVFFNPUSA-N 0 0 187.239 0.722 20 30 ACEDRN C=C[C@H](O)C(=O)N(OC)[C@H](C)CC 830482814 583067784 /nfs/dbraw/zinc/06/77/84/583067784.db2.gz XENXFLJOACHGHQ-SFYZADRCSA-N 0 0 187.239 0.722 20 30 ACEDRN CC[C@@H](CCO)NC(=O)C#CC(C)C 830377133 583067806 /nfs/dbraw/zinc/06/78/06/583067806.db2.gz IEVRWYDJQHNTMQ-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H](C#C)CC 830361994 583067810 /nfs/dbraw/zinc/06/78/10/583067810.db2.gz YGVJZRCUFPINHY-ZJUUUORDSA-N 0 0 193.246 0.553 20 30 ACEDRN C#CCNC(=O)[C@H](C)N1CC[C@@H](F)C1 830462194 583067854 /nfs/dbraw/zinc/06/78/54/583067854.db2.gz PEIQGUGFETTZEH-DTWKUNHWSA-N 0 0 198.241 0.168 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC1(O)CCC1 830361400 583067859 /nfs/dbraw/zinc/06/78/59/583067859.db2.gz KPINCEAULCFSMZ-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN C=C[C@H](O)C(=O)N(OC)[C@@H](C)CC 830482815 583067860 /nfs/dbraw/zinc/06/78/60/583067860.db2.gz XENXFLJOACHGHQ-YUMQZZPRSA-N 0 0 187.239 0.722 20 30 ACEDRN C#CC(=O)N(OC)[C@@H](C)CC 830475800 583067876 /nfs/dbraw/zinc/06/78/76/583067876.db2.gz YWAXBWQNLVVMMF-ZETCQYMHSA-N 0 0 155.197 0.808 20 30 ACEDRN CC[C@@H](O)CCNC(=O)C#CC(C)C 830353923 583067929 /nfs/dbraw/zinc/06/79/29/583067929.db2.gz FGIBIYGVFLHVDF-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)[C@H](C)C#C 830574229 583068251 /nfs/dbraw/zinc/06/82/51/583068251.db2.gz LOXKSEJYNBOFQB-ZJUUUORDSA-N 0 0 193.246 0.505 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CC1(O)CCC1 830574515 583068271 /nfs/dbraw/zinc/06/82/71/583068271.db2.gz SPDLEUXLCIGUSI-VIFPVBQESA-N 0 0 195.262 0.772 20 30 ACEDRN CC(C)C#CC(=O)N1CC(C)(O)C1 830656710 583068273 /nfs/dbraw/zinc/06/82/73/583068273.db2.gz RBGHPRNXCZSAMX-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)[C@@H](C)C#C 830574228 583068290 /nfs/dbraw/zinc/06/82/90/583068290.db2.gz LOXKSEJYNBOFQB-VHSXEESVSA-N 0 0 193.246 0.505 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1C[C@@H](O)C1 830555074 583068303 /nfs/dbraw/zinc/06/83/03/583068303.db2.gz PPMGGYXIOKPRAN-DTORHVGOSA-N 0 0 181.235 0.285 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)[C@@H](C)C#C 830574227 583068357 /nfs/dbraw/zinc/06/83/57/583068357.db2.gz LOXKSEJYNBOFQB-UWVGGRQHSA-N 0 0 193.246 0.505 20 30 ACEDRN C#CCCCC(=O)N[C@H]1C[C@@H](O)C1 830555338 583068367 /nfs/dbraw/zinc/06/83/67/583068367.db2.gz UZQRYMNLQYJSAH-DTORHVGOSA-N 0 0 181.235 0.429 20 30 ACEDRN CC(C)C#CC(=O)NCC(C)(C)CO 830656917 583068522 /nfs/dbraw/zinc/06/85/22/583068522.db2.gz VQYKMLPYTGNDQO-UHFFFAOYSA-N 0 0 197.278 0.781 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CC1(O)CCC1 830574513 583068539 /nfs/dbraw/zinc/06/85/39/583068539.db2.gz SPDLEUXLCIGUSI-SECBINFHSA-N 0 0 195.262 0.772 20 30 ACEDRN O=C(C#CC1CC1)N[C@H]1C[C@@H](O)C1 830554152 583068668 /nfs/dbraw/zinc/06/86/68/583068668.db2.gz HESNKAQBQNTINH-DTORHVGOSA-N 0 0 179.219 0.039 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)[C@H](C)C#C 830574226 583068758 /nfs/dbraw/zinc/06/87/58/583068758.db2.gz LOXKSEJYNBOFQB-NXEZZACHSA-N 0 0 193.246 0.505 20 30 ACEDRN CC(C)(C)C#CC(=O)N[C@H]1C[C@@H](O)C1 830555113 583068781 /nfs/dbraw/zinc/06/87/81/583068781.db2.gz QWCBPWAWVFHGNT-DTORHVGOSA-N 0 0 195.262 0.675 20 30 ACEDRN CCn1ccc(C(=O)OCC#N)n1 830722657 583069435 /nfs/dbraw/zinc/06/94/35/583069435.db2.gz LHHPNOJMPIGHIG-UHFFFAOYSA-N 0 0 179.179 0.583 20 30 ACEDRN C#CCOC(=O)c1ccn(CC)n1 830722626 583069514 /nfs/dbraw/zinc/06/95/14/583069514.db2.gz KWGHDINHASJHDB-UHFFFAOYSA-N 0 0 178.191 0.693 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC(C)(C)C1 830812373 583070010 /nfs/dbraw/zinc/07/00/10/583070010.db2.gz NBSLTFHUBJFNEO-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC(C)(C)C1 830812372 583070167 /nfs/dbraw/zinc/07/01/67/583070167.db2.gz NBSLTFHUBJFNEO-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN N#CCOC(=O)[C@@H]1CCC(=O)C1 830906477 583070495 /nfs/dbraw/zinc/07/04/95/583070495.db2.gz QPOHMLDPRHRDBP-ZCFIWIBFSA-N 0 0 167.164 0.422 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CCC(=O)C1 830892640 583070506 /nfs/dbraw/zinc/07/05/06/583070506.db2.gz ZFCCJMNVQQZVIK-MRVPVSSYSA-N 0 0 180.203 0.922 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCC(=O)C1 830896643 583070557 /nfs/dbraw/zinc/07/05/57/583070557.db2.gz KAWFENVYDXQWER-QMMMGPOBSA-N 0 0 180.203 0.922 20 30 ACEDRN C#CCOC(=O)[C@H]1CCC(=O)C1 830927828 583070689 /nfs/dbraw/zinc/07/06/89/583070689.db2.gz SAKVAIAOUPCUGF-ZETCQYMHSA-N 0 0 166.176 0.532 20 30 ACEDRN C#CC(=O)Nc1cc(CC2CC2)[nH]n1 830882267 583070694 /nfs/dbraw/zinc/07/06/94/583070694.db2.gz SWGZVMKQAJXXGG-UHFFFAOYSA-N 0 0 189.218 0.934 20 30 ACEDRN C#CCCOC(=O)[C@H]1CCC(=O)C1 830892641 583070731 /nfs/dbraw/zinc/07/07/31/583070731.db2.gz ZFCCJMNVQQZVIK-QMMMGPOBSA-N 0 0 180.203 0.922 20 30 ACEDRN N#CCOC(=O)[C@H]1CCC(=O)C1 830906336 583070782 /nfs/dbraw/zinc/07/07/82/583070782.db2.gz QPOHMLDPRHRDBP-LURJTMIESA-N 0 0 167.164 0.422 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CCC(=O)C1 830896642 583070839 /nfs/dbraw/zinc/07/08/39/583070839.db2.gz KAWFENVYDXQWER-MRVPVSSYSA-N 0 0 180.203 0.922 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCC(=O)C1 830927827 583070863 /nfs/dbraw/zinc/07/08/63/583070863.db2.gz SAKVAIAOUPCUGF-SSDOTTSWSA-N 0 0 166.176 0.532 20 30 ACEDRN C#CCOCCNC(=O)OC1CCC1 831086453 583071244 /nfs/dbraw/zinc/07/12/44/583071244.db2.gz ORXIOIWPGJHIGS-UHFFFAOYSA-N 0 0 197.234 0.915 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOC[C@@H](C)C1 831151092 583071262 /nfs/dbraw/zinc/07/12/62/583071262.db2.gz QLXKIAFPQNJTLU-IUCAKERBSA-N 0 0 199.250 0.028 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H]1C[C@H]1CC 831130823 583071298 /nfs/dbraw/zinc/07/12/98/583071298.db2.gz YQLNGFDCJXRNKC-IVZWLZJFSA-N 0 0 195.262 0.939 20 30 ACEDRN CC(C)C#CC(=O)N(C)[C@H](C)CO 831108651 583071317 /nfs/dbraw/zinc/07/13/17/583071317.db2.gz QFPLZKPVZHPFKV-SECBINFHSA-N 0 0 183.251 0.485 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H]1C[C@H]1CC 831130824 583071368 /nfs/dbraw/zinc/07/13/68/583071368.db2.gz YQLNGFDCJXRNKC-OPRDCNLKSA-N 0 0 195.262 0.939 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H]1CCOC1 830965789 583071449 /nfs/dbraw/zinc/07/14/49/583071449.db2.gz WUWFCIROVHKUHD-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOC[C@H](C)C1 831151090 583071518 /nfs/dbraw/zinc/07/15/18/583071518.db2.gz QLXKIAFPQNJTLU-BDAKNGLRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOC[C@@H](C)C1 831151091 583071666 /nfs/dbraw/zinc/07/16/66/583071666.db2.gz QLXKIAFPQNJTLU-DTWKUNHWSA-N 0 0 199.250 0.028 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1CCOC1 830965790 583071722 /nfs/dbraw/zinc/07/17/22/583071722.db2.gz WUWFCIROVHKUHD-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C[NH2+][C@H](C(=O)[O-])c1cccc(C#N)c1 831020380 583071732 /nfs/dbraw/zinc/07/17/32/583071732.db2.gz SGBQIRMLQPBWLS-VIFPVBQESA-N 0 0 190.202 0.903 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOC[C@H](C)C1 831151093 583071875 /nfs/dbraw/zinc/07/18/75/583071875.db2.gz QLXKIAFPQNJTLU-RKDXNWHRSA-N 0 0 199.250 0.028 20 30 ACEDRN CC(C)C#CC(=O)N[C@@]1(C)CCOC1 831209346 583072105 /nfs/dbraw/zinc/07/21/05/583072105.db2.gz FGJOPOYSIODEIK-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)C#CC(=O)NC(C)(C)CO 831243310 583072114 /nfs/dbraw/zinc/07/21/14/583072114.db2.gz GZWROTOTYOKILJ-UHFFFAOYSA-N 0 0 183.251 0.533 20 30 ACEDRN CC(C)C#CC(=O)N[C@]1(C)CCOC1 831209345 583072223 /nfs/dbraw/zinc/07/22/23/583072223.db2.gz FGJOPOYSIODEIK-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C[C@](C)(O)C(=O)NN1CCCCC1 831255982 583072310 /nfs/dbraw/zinc/07/23/10/583072310.db2.gz FAXXQPCWTXFNEY-JTQLQIEISA-N 0 0 198.266 0.441 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@H](CO)C1 831263274 583072419 /nfs/dbraw/zinc/07/24/19/583072419.db2.gz NHTPRBQJMOFJJH-JTQLQIEISA-N 0 0 195.262 0.487 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@@H](CO)C1 831263275 583072441 /nfs/dbraw/zinc/07/24/41/583072441.db2.gz NHTPRBQJMOFJJH-SNVBAGLBSA-N 0 0 195.262 0.487 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NN1CCCCC1 831255983 583072478 /nfs/dbraw/zinc/07/24/78/583072478.db2.gz FAXXQPCWTXFNEY-SNVBAGLBSA-N 0 0 198.266 0.441 20 30 ACEDRN CC(C)C#CC(=O)N1CCC[C@@H]1CO 831249785 583072496 /nfs/dbraw/zinc/07/24/96/583072496.db2.gz DTBYFNMSKRUHRW-SNVBAGLBSA-N 0 0 195.262 0.629 20 30 ACEDRN CC[C@](C)(CO)NC(=O)C#CC(C)C 831263679 583072514 /nfs/dbraw/zinc/07/25/14/583072514.db2.gz SSZVOJYAPACELD-LLVKDONJSA-N 0 0 197.278 0.923 20 30 ACEDRN CCN(CCCO)C(=O)C#CC(C)C 831219934 583072578 /nfs/dbraw/zinc/07/25/78/583072578.db2.gz AJCXGKWWJGXYTF-UHFFFAOYSA-N 0 0 197.278 0.877 20 30 ACEDRN CCCCC[C@H](O)C(=O)NCCC#N 831280833 583072632 /nfs/dbraw/zinc/07/26/32/583072632.db2.gz OIJLSQTXDRJCNR-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CCCCC[C@@H](O)C(=O)NCCC#N 831280831 583072645 /nfs/dbraw/zinc/07/26/45/583072645.db2.gz OIJLSQTXDRJCNR-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN CC[C@@](C)(CO)NC(=O)C#CC(C)C 831263681 583072675 /nfs/dbraw/zinc/07/26/75/583072675.db2.gz SSZVOJYAPACELD-NSHDSACASA-N 0 0 197.278 0.923 20 30 ACEDRN CC(C)C#CC(=O)N1CCC[C@H]1CO 831255970 583072686 /nfs/dbraw/zinc/07/26/86/583072686.db2.gz DTBYFNMSKRUHRW-JTQLQIEISA-N 0 0 195.262 0.629 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)c1ccc[nH]1 831367127 583072918 /nfs/dbraw/zinc/07/29/18/583072918.db2.gz HSEJFWLDPCYBCX-IONNQARKSA-N 0 0 194.234 0.739 20 30 ACEDRN CC(C)C#CC(=O)NC(C)(C)CCO 831392395 583072980 /nfs/dbraw/zinc/07/29/80/583072980.db2.gz BHXNSIHEHIRWMS-UHFFFAOYSA-N 0 0 197.278 0.923 20 30 ACEDRN CC(C)=C=CC(=O)NC1=NO[C@H](C)C1 831398959 583072986 /nfs/dbraw/zinc/07/29/86/583072986.db2.gz HYLSVHAUWBIQFK-MRVPVSSYSA-N 0 0 194.234 0.884 20 30 ACEDRN C[C@H]1CC(=NC(=O)c2ncc[nH]2)NO1 831399812 583072989 /nfs/dbraw/zinc/07/29/89/583072989.db2.gz RICLASROTKVRCX-YFKPBYRVSA-N 0 0 194.194 0.262 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CC(C)=NO1 831433375 583073014 /nfs/dbraw/zinc/07/30/14/583073014.db2.gz GBJQKWJUGKMMRP-QMMMGPOBSA-N 0 0 180.207 0.291 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1=NO[C@H](C)C1 831399799 583073022 /nfs/dbraw/zinc/07/30/22/583073022.db2.gz RDBOYMJUKALIBK-HZGVNTEJSA-N 0 0 198.222 0.162 20 30 ACEDRN CC#CCNC(=O)[C@H]1CC(C)=NO1 831433372 583073051 /nfs/dbraw/zinc/07/30/51/583073051.db2.gz GBJQKWJUGKMMRP-MRVPVSSYSA-N 0 0 180.207 0.291 20 30 ACEDRN C[C@@H]1CC(=NC(=O)c2ncc[nH]2)NO1 831399811 583073055 /nfs/dbraw/zinc/07/30/55/583073055.db2.gz RICLASROTKVRCX-RXMQYKEDSA-N 0 0 194.194 0.262 20 30 ACEDRN C#CC(=O)NCC[C@H](O)C1CCCC1 831357446 583073065 /nfs/dbraw/zinc/07/30/65/583073065.db2.gz NMVKGQRPQIPQRX-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1=NO[C@@H](C)C1 831399800 583073068 /nfs/dbraw/zinc/07/30/68/583073068.db2.gz RDBOYMJUKALIBK-IMTBSYHQSA-N 0 0 198.222 0.162 20 30 ACEDRN C[C@@H]1CC(NC(=O)CCCF)=NO1 831399197 583073072 /nfs/dbraw/zinc/07/30/72/583073072.db2.gz JNSWBKGTINVZDZ-ZCFIWIBFSA-N 0 0 188.202 0.975 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1=NO[C@@H](C)C1 831399802 583073077 /nfs/dbraw/zinc/07/30/77/583073077.db2.gz RDBOYMJUKALIBK-RCOVLWMOSA-N 0 0 198.222 0.162 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)c1ccc[nH]1 831367128 583073086 /nfs/dbraw/zinc/07/30/86/583073086.db2.gz HSEJFWLDPCYBCX-VXNVDRBHSA-N 0 0 194.234 0.739 20 30 ACEDRN CC(C)=C=CC(=O)NC1=NO[C@@H](C)C1 831398960 583073101 /nfs/dbraw/zinc/07/31/01/583073101.db2.gz HYLSVHAUWBIQFK-QMMMGPOBSA-N 0 0 194.234 0.884 20 30 ACEDRN C[C@H]1CC(NC(=O)CCCF)=NO1 831399192 583073117 /nfs/dbraw/zinc/07/31/17/583073117.db2.gz JNSWBKGTINVZDZ-LURJTMIESA-N 0 0 188.202 0.975 20 30 ACEDRN CC#CCNC(=O)Cc1ncc[nH]1 831434323 583073119 /nfs/dbraw/zinc/07/31/19/583073119.db2.gz PJWSIEKVNZBMRW-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C#CC(=O)NCC[C@@H](O)C1CCCC1 831357447 583073204 /nfs/dbraw/zinc/07/32/04/583073204.db2.gz NMVKGQRPQIPQRX-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)c1ccc[nH]1 831367126 583073207 /nfs/dbraw/zinc/07/32/07/583073207.db2.gz HSEJFWLDPCYBCX-CBAPKCEASA-N 0 0 194.234 0.739 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1=NO[C@H](C)C1 831399801 583073226 /nfs/dbraw/zinc/07/32/26/583073226.db2.gz RDBOYMJUKALIBK-MUWHJKNJSA-N 0 0 198.222 0.162 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)c1ccc[nH]1 831367125 583073257 /nfs/dbraw/zinc/07/32/57/583073257.db2.gz HSEJFWLDPCYBCX-APPZFPTMSA-N 0 0 194.234 0.739 20 30 ACEDRN C=CCOCC(=O)N(CC)OCC 831480667 583073579 /nfs/dbraw/zinc/07/35/79/583073579.db2.gz KUJXXAZESTXOBP-UHFFFAOYSA-N 0 0 187.239 0.989 20 30 ACEDRN CC#CC(=O)N(CC)OCC 831462967 583073585 /nfs/dbraw/zinc/07/35/85/583073585.db2.gz NZSNUSAYPVRSKW-UHFFFAOYSA-N 0 0 155.197 0.810 20 30 ACEDRN CCON(CC)C(=O)[C@H](C)C#N 831476886 583073655 /nfs/dbraw/zinc/07/36/55/583073655.db2.gz WGSOQCWKNWFNDQ-SSDOTTSWSA-N 0 0 170.212 0.946 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)OCC 831459238 583073761 /nfs/dbraw/zinc/07/37/61/583073761.db2.gz XWQDKNSZJINGCV-ZETCQYMHSA-N 0 0 173.212 0.333 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)OCC 831459237 583073861 /nfs/dbraw/zinc/07/38/61/583073861.db2.gz XWQDKNSZJINGCV-SSDOTTSWSA-N 0 0 173.212 0.333 20 30 ACEDRN CCC(=O)CNC(=O)C#CC(C)C 831459128 583073924 /nfs/dbraw/zinc/07/39/24/583073924.db2.gz GLTKHJTYNJTMTD-UHFFFAOYSA-N 0 0 181.235 0.741 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](CO)C1CC1 831586179 583074234 /nfs/dbraw/zinc/07/42/34/583074234.db2.gz BEUFHIPKCSOJPD-SNVBAGLBSA-N 0 0 195.262 0.533 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@@H](O)[C@H](C)C1 831551686 583074279 /nfs/dbraw/zinc/07/42/79/583074279.db2.gz HZWLMMUAYVONIR-NXEZZACHSA-N 0 0 195.262 0.485 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@H](C)[C@@H](O)C1 831551687 583074350 /nfs/dbraw/zinc/07/43/50/583074350.db2.gz HZWLMMUAYVONIR-UWVGGRQHSA-N 0 0 195.262 0.485 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@@H](C)[C@@H](O)C1 831551689 583074363 /nfs/dbraw/zinc/07/43/63/583074363.db2.gz HZWLMMUAYVONIR-ZJUUUORDSA-N 0 0 195.262 0.485 20 30 ACEDRN COC1(C)CN(C(=O)C#CC(C)C)C1 831504289 583074375 /nfs/dbraw/zinc/07/43/75/583074375.db2.gz NVYFVBYBRFJVCE-UHFFFAOYSA-N 0 0 195.262 0.893 20 30 ACEDRN CC(C)C#CC(=O)Nn1cnnc1 831618467 583074415 /nfs/dbraw/zinc/07/44/15/583074415.db2.gz OQODLJIIXYGOJG-UHFFFAOYSA-N 0 0 178.195 0.008 20 30 ACEDRN CC(C)C#CC(=O)N[C@H](CO)C(C)C 831520291 583074434 /nfs/dbraw/zinc/07/44/34/583074434.db2.gz VYLWBIKDONBTLT-SNVBAGLBSA-N 0 0 197.278 0.779 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H](CO)C1CC1 831586178 583074595 /nfs/dbraw/zinc/07/45/95/583074595.db2.gz BEUFHIPKCSOJPD-JTQLQIEISA-N 0 0 195.262 0.533 20 30 ACEDRN CC(C)C#CC(=O)NCC(=O)C1CC1 831592252 583074602 /nfs/dbraw/zinc/07/46/02/583074602.db2.gz FWGWBUVONGQEFO-UHFFFAOYSA-N 0 0 193.246 0.741 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@H](C)[C@H](O)C1 831551688 583074607 /nfs/dbraw/zinc/07/46/07/583074607.db2.gz HZWLMMUAYVONIR-VHSXEESVSA-N 0 0 195.262 0.485 20 30 ACEDRN COC[C@@H](C)NC(=O)C#CC(C)C 831570529 583074883 /nfs/dbraw/zinc/07/48/83/583074883.db2.gz QKRGGSFJYRDUKD-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C=C(Cl)CN1CC(=O)N[C@H](C)C1 831760132 583075318 /nfs/dbraw/zinc/07/53/18/583075318.db2.gz UPSKAIGUZYZCIP-SSDOTTSWSA-N 0 0 188.658 0.559 20 30 ACEDRN CC#CCNC(=O)C1(F)CCOCC1 867072844 583075338 /nfs/dbraw/zinc/07/53/38/583075338.db2.gz AYPLWRWDYONNRG-UHFFFAOYSA-N 0 0 199.225 0.645 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOCC[C@H]1C 831696872 583075347 /nfs/dbraw/zinc/07/53/47/583075347.db2.gz ACKHCVWTDWOGKF-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOCC[C@@H]1C 831696871 583075399 /nfs/dbraw/zinc/07/53/99/583075399.db2.gz ACKHCVWTDWOGKF-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(C)CN(C)C(=O)Cc1ncc[nH]1 831799082 583075425 /nfs/dbraw/zinc/07/54/25/583075425.db2.gz CKJXVOCQQGTTMQ-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN CC(C)C#CC(=O)NCCOC(N)=O 831651554 583075524 /nfs/dbraw/zinc/07/55/24/583075524.db2.gz DRDMLNVXERTTHV-UHFFFAOYSA-N 0 0 198.222 0.271 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCOCC[C@H]1C 831696869 583075552 /nfs/dbraw/zinc/07/55/52/583075552.db2.gz ACKHCVWTDWOGKF-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCOCC[C@@H]1C 831696870 583075578 /nfs/dbraw/zinc/07/55/78/583075578.db2.gz ACKHCVWTDWOGKF-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(Cl)CN1CC(=O)N[C@@H](C)C1 831760134 583075633 /nfs/dbraw/zinc/07/56/33/583075633.db2.gz UPSKAIGUZYZCIP-ZETCQYMHSA-N 0 0 188.658 0.559 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CC(C)=NO1 831823796 583075993 /nfs/dbraw/zinc/07/59/93/583075993.db2.gz ISSAZEKBNQGMEU-SECBINFHSA-N 0 0 194.234 0.681 20 30 ACEDRN C#CCN(CC(F)F)C[C@H](C)O 832191481 583076843 /nfs/dbraw/zinc/07/68/43/583076843.db2.gz QMOMDTUQFZTNNZ-ZETCQYMHSA-N 0 0 177.194 0.568 20 30 ACEDRN C#CC[NH2+][C@@H]1CCCO[C@H]1C=C 831829427 583076054 /nfs/dbraw/zinc/07/60/54/583076054.db2.gz KBNIHJNBZMKPSB-ZJUUUORDSA-N 0 0 165.236 0.943 20 30 ACEDRN CC(C)C#CC(=O)NN1CCCC1=O 831854597 583076254 /nfs/dbraw/zinc/07/62/54/583076254.db2.gz ZWBUIPJUHXZIAH-UHFFFAOYSA-N 0 0 194.234 0.299 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CC(C)=NO1 831823797 583076292 /nfs/dbraw/zinc/07/62/92/583076292.db2.gz ISSAZEKBNQGMEU-VIFPVBQESA-N 0 0 194.234 0.681 20 30 ACEDRN C=CCOCCNC(=O)C#CC(C)C 831907779 583076296 /nfs/dbraw/zinc/07/62/96/583076296.db2.gz ZATUUIGVDYRJQN-UHFFFAOYSA-N 0 0 195.262 0.965 20 30 ACEDRN C=C[C@H](O)C(=O)NC12CCC(CC1)C2 832058683 583076600 /nfs/dbraw/zinc/07/66/00/583076600.db2.gz JVCLBYYNPJNCOM-YUCVTWSNSA-N 0 0 195.262 0.982 20 30 ACEDRN C#CCCN(CC(F)F)C[C@H](C)O 832205159 583076633 /nfs/dbraw/zinc/07/66/33/583076633.db2.gz XUUBHNDWNIZTQJ-QMMMGPOBSA-N 0 0 191.221 0.958 20 30 ACEDRN C=C[C@@H](O)C(=O)N(OC)C1CCCC1 832169341 583076648 /nfs/dbraw/zinc/07/66/48/583076648.db2.gz YQSVVYPEVKLZFT-SECBINFHSA-N 0 0 199.250 0.866 20 30 ACEDRN C#CCN(C(=O)c1ncc[nH]1)C1CC1 832222253 583076780 /nfs/dbraw/zinc/07/67/80/583076780.db2.gz LUAAYFLHYGQZIN-UHFFFAOYSA-N 0 0 189.218 0.648 20 30 ACEDRN C=C[C@@H](O)C(=O)NC12CCC(CC1)C2 832058681 583076787 /nfs/dbraw/zinc/07/67/87/583076787.db2.gz JVCLBYYNPJNCOM-INWMGODYSA-N 0 0 195.262 0.982 20 30 ACEDRN C#CCN(C(=O)[C@H](O)C1CC1)C1CC1 832223191 583076888 /nfs/dbraw/zinc/07/68/88/583076888.db2.gz YDWUFCQLIRTIKC-SNVBAGLBSA-N 0 0 193.246 0.382 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)C=C)C1CC1 832222260 583077004 /nfs/dbraw/zinc/07/70/04/583077004.db2.gz MISPBRNDMDJYOC-VIFPVBQESA-N 0 0 179.219 0.158 20 30 ACEDRN C=C[C@H](O)C(=O)N(OC)C1CCCC1 832169342 583077080 /nfs/dbraw/zinc/07/70/80/583077080.db2.gz YQSVVYPEVKLZFT-VIFPVBQESA-N 0 0 199.250 0.866 20 30 ACEDRN C#CCN(C(=O)[C@H](O)C=C)C1CC1 832222259 583077088 /nfs/dbraw/zinc/07/70/88/583077088.db2.gz MISPBRNDMDJYOC-SECBINFHSA-N 0 0 179.219 0.158 20 30 ACEDRN C#CCN(CC(F)F)C[C@@H](C)O 832191479 583077143 /nfs/dbraw/zinc/07/71/43/583077143.db2.gz QMOMDTUQFZTNNZ-SSDOTTSWSA-N 0 0 177.194 0.568 20 30 ACEDRN C#CCOCCNC(=O)CCCF 832103053 583077204 /nfs/dbraw/zinc/07/72/04/583077204.db2.gz LURBIGMDEHIUJC-UHFFFAOYSA-N 0 0 187.214 0.502 20 30 ACEDRN C#CCOCCNC(=O)C#CC(C)C 832107904 583077207 /nfs/dbraw/zinc/07/72/07/583077207.db2.gz IBJDZTRQCIKTTM-UHFFFAOYSA-N 0 0 193.246 0.412 20 30 ACEDRN CC(C)C#CC(=O)Nc1nncn1C 832227295 583077222 /nfs/dbraw/zinc/07/72/22/583077222.db2.gz IVMRVXBTWNRXSX-UHFFFAOYSA-N 0 0 192.222 0.413 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)C1CC1)C1CC1 832223190 583077235 /nfs/dbraw/zinc/07/72/35/583077235.db2.gz YDWUFCQLIRTIKC-JTQLQIEISA-N 0 0 193.246 0.382 20 30 ACEDRN C#CCCN(CC(F)F)C[C@@H](C)O 832205158 583077355 /nfs/dbraw/zinc/07/73/55/583077355.db2.gz XUUBHNDWNIZTQJ-MRVPVSSYSA-N 0 0 191.221 0.958 20 30 ACEDRN CC(C)C#CC(=O)NOCC(F)F 832185946 583077388 /nfs/dbraw/zinc/07/73/88/583077388.db2.gz LNQXGVIGKBXAER-UHFFFAOYSA-N 0 0 191.177 0.959 20 30 ACEDRN C#C[C@H](C)NC(=O)c1conc1CC 832431686 583077693 /nfs/dbraw/zinc/07/76/93/583077693.db2.gz RZLCCSBRMFRXQZ-ZETCQYMHSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCF 832424212 583077694 /nfs/dbraw/zinc/07/76/94/583077694.db2.gz DZFXDVNPJJABAL-ZETCQYMHSA-N 0 0 157.188 0.874 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CC(C)=NO1 832425749 583077700 /nfs/dbraw/zinc/07/77/00/583077700.db2.gz RDXAOKWJPIMDTM-POYBYMJQSA-N 0 0 180.207 0.289 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCc1ccon1 832426032 583077742 /nfs/dbraw/zinc/07/77/42/583077742.db2.gz WDCFGLAYZYVOJK-MRVPVSSYSA-N 0 0 192.218 0.745 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CC(C)=NO1 832425751 583077746 /nfs/dbraw/zinc/07/77/46/583077746.db2.gz RDXAOKWJPIMDTM-XPUUQOCRSA-N 0 0 180.207 0.289 20 30 ACEDRN C#C[C@H](C)NC(=O)CCc1ccon1 832426033 583077771 /nfs/dbraw/zinc/07/77/71/583077771.db2.gz WDCFGLAYZYVOJK-QMMMGPOBSA-N 0 0 192.218 0.745 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CC(C)=NO1 832425748 583077775 /nfs/dbraw/zinc/07/77/75/583077775.db2.gz RDXAOKWJPIMDTM-HTRCEHHLSA-N 0 0 180.207 0.289 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(O)C=C 832431579 583077851 /nfs/dbraw/zinc/07/78/51/583077851.db2.gz RCXXREMWNUEXGC-CBAPKCEASA-N 0 0 167.208 0.061 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(O)C=C 832431578 583077868 /nfs/dbraw/zinc/07/78/68/583077868.db2.gz RCXXREMWNUEXGC-APPZFPTMSA-N 0 0 167.208 0.061 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cn(CC)cn1 832424176 583077873 /nfs/dbraw/zinc/07/78/73/583077873.db2.gz DMUJIUYFMXALQR-QMMMGPOBSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ncc[nH]1 832430260 583077896 /nfs/dbraw/zinc/07/78/96/583077896.db2.gz BVDQCHTVUSDGFM-LURJTMIESA-N 0 0 163.180 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cscn1 832424964 583077914 /nfs/dbraw/zinc/07/79/14/583077914.db2.gz ISHCGTABWYXSGL-ZETCQYMHSA-N 0 0 194.259 0.824 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(O)C=C 832431581 583077922 /nfs/dbraw/zinc/07/79/22/583077922.db2.gz RCXXREMWNUEXGC-VXNVDRBHSA-N 0 0 167.208 0.061 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCF 832424211 583077967 /nfs/dbraw/zinc/07/79/67/583077967.db2.gz DZFXDVNPJJABAL-SSDOTTSWSA-N 0 0 157.188 0.874 20 30 ACEDRN CCOCCONC(=O)C#CC(C)C 832386020 583077970 /nfs/dbraw/zinc/07/79/70/583077970.db2.gz NNGCIOIPMBGRHV-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CC(C)=NO1 832425750 583078109 /nfs/dbraw/zinc/07/81/09/583078109.db2.gz RDXAOKWJPIMDTM-SVRRBLITSA-N 0 0 180.207 0.289 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(O)C=C 832431580 583078156 /nfs/dbraw/zinc/07/81/56/583078156.db2.gz RCXXREMWNUEXGC-IONNQARKSA-N 0 0 167.208 0.061 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1conc1CC 832431685 583078197 /nfs/dbraw/zinc/07/81/97/583078197.db2.gz RZLCCSBRMFRXQZ-SSDOTTSWSA-N 0 0 192.218 0.989 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cn(CC)cn1 832424175 583078217 /nfs/dbraw/zinc/07/82/17/583078217.db2.gz DMUJIUYFMXALQR-MRVPVSSYSA-N 0 0 191.234 0.655 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1ncc[nH]1 832426440 583078238 /nfs/dbraw/zinc/07/82/38/583078238.db2.gz ZJTGYVYGKOGSME-ZETCQYMHSA-N 0 0 177.207 0.090 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cscn1 832424958 583078262 /nfs/dbraw/zinc/07/82/62/583078262.db2.gz ISHCGTABWYXSGL-SSDOTTSWSA-N 0 0 194.259 0.824 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ncc[nH]1 832430261 583078289 /nfs/dbraw/zinc/07/82/89/583078289.db2.gz BVDQCHTVUSDGFM-ZCFIWIBFSA-N 0 0 163.180 0.161 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1ncc[nH]1 832426438 583078291 /nfs/dbraw/zinc/07/82/91/583078291.db2.gz ZJTGYVYGKOGSME-SSDOTTSWSA-N 0 0 177.207 0.090 20 30 ACEDRN C=C(C)CNC(=O)Cc1ncc[nH]1 832502637 583078515 /nfs/dbraw/zinc/07/85/15/583078515.db2.gz PFDDEZJMKZPTNW-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN C=CCN(C)C(=O)C[C@H]1CCC(=O)N1 832502565 583078523 /nfs/dbraw/zinc/07/85/23/583078523.db2.gz NOYPRHCNHBPLQT-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCN(C)C(=O)C[C@@H]1CCC(=O)N1 832502566 583078649 /nfs/dbraw/zinc/07/86/49/583078649.db2.gz NOYPRHCNHBPLQT-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CC(C)=NO1 832502704 583078657 /nfs/dbraw/zinc/07/86/57/583078657.db2.gz QQRQXPBBONOZSN-QMMMGPOBSA-N 0 0 182.223 0.796 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CC(C)=NO1 832502403 583078756 /nfs/dbraw/zinc/07/87/56/583078756.db2.gz MRAJZALHXJQOKY-QMMMGPOBSA-N 0 0 182.223 0.844 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CC(C)=NO1 832502703 583078812 /nfs/dbraw/zinc/07/88/12/583078812.db2.gz QQRQXPBBONOZSN-MRVPVSSYSA-N 0 0 182.223 0.796 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CC(C)=NO1 832502401 583078816 /nfs/dbraw/zinc/07/88/16/583078816.db2.gz MRAJZALHXJQOKY-MRVPVSSYSA-N 0 0 182.223 0.844 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCCN1C=O 832509157 583078877 /nfs/dbraw/zinc/07/88/77/583078877.db2.gz XPKINVBSTRGQNV-VIFPVBQESA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCN(C)C(=O)Cc1ncc[nH]1 832502630 583078948 /nfs/dbraw/zinc/07/89/48/583078948.db2.gz PDWMJFXXOBSPNB-UHFFFAOYSA-N 0 0 179.223 0.597 20 30 ACEDRN C=C(C)CNC(=O)C[C@@H]1CCC(=O)N1 832502072 583078952 /nfs/dbraw/zinc/07/89/52/583078952.db2.gz HTKYAJLPBIJUNC-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C#CC(=O)NCC[C@@H](O)CCC 832633781 583078967 /nfs/dbraw/zinc/07/89/67/583078967.db2.gz WAFBZIBZYRIZCG-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CC(=O)NCC[C@H](O)CCC 832633769 583078998 /nfs/dbraw/zinc/07/89/98/583078998.db2.gz WAFBZIBZYRIZCG-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCCN1C=O 832509156 583079036 /nfs/dbraw/zinc/07/90/36/583079036.db2.gz XPKINVBSTRGQNV-SECBINFHSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(C)CNC(=O)C[C@H]1CCC(=O)N1 832502071 583079172 /nfs/dbraw/zinc/07/91/72/583079172.db2.gz HTKYAJLPBIJUNC-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN CC(C)C#CC(=O)NCCC(C)(C)O 832454776 583079319 /nfs/dbraw/zinc/07/93/19/583079319.db2.gz XMMJYXNDDSACST-UHFFFAOYSA-N 0 0 197.278 0.923 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC[C@@H](C)C1 832653503 583079551 /nfs/dbraw/zinc/07/95/51/583079551.db2.gz AZOFVCSWVHMUNB-HLTSFMKQSA-N 0 0 183.251 0.838 20 30 ACEDRN CC#CC(=O)NCC[C@H](O)CCC 832666486 583079557 /nfs/dbraw/zinc/07/95/57/583079557.db2.gz CRBFQYNIKYWJPZ-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CO[C@H](C)CNC(=O)C#CC(C)C 832759505 583079570 /nfs/dbraw/zinc/07/95/70/583079570.db2.gz MWDFEEWGQNOUMI-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN CCC[C@@H](O)CCNC(=O)[C@H](C)C#N 832642571 583079577 /nfs/dbraw/zinc/07/95/77/583079577.db2.gz HQBUTVMCARUZNR-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC[C@@H](C)C1 832653505 583079579 /nfs/dbraw/zinc/07/95/79/583079579.db2.gz AZOFVCSWVHMUNB-VGMNWLOBSA-N 0 0 183.251 0.838 20 30 ACEDRN CCC[C@@H](O)CCNC(=O)[C@@H](C)C#N 832642569 583079598 /nfs/dbraw/zinc/07/95/98/583079598.db2.gz HQBUTVMCARUZNR-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1CCC=CO1 832645806 583079613 /nfs/dbraw/zinc/07/96/13/583079613.db2.gz LMXYPURNPZFDNA-BDAKNGLRSA-N 0 0 197.234 0.342 20 30 ACEDRN CO[C@@H](C)CNC(=O)C#CC(C)C 832759507 583079633 /nfs/dbraw/zinc/07/96/33/583079633.db2.gz MWDFEEWGQNOUMI-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC[C@H](C)C1 832653506 583079802 /nfs/dbraw/zinc/07/98/02/583079802.db2.gz AZOFVCSWVHMUNB-YIZRAAEISA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC[C@H](C)C1 832653501 583079821 /nfs/dbraw/zinc/07/98/21/583079821.db2.gz AZOFVCSWVHMUNB-CIUDSAMLSA-N 0 0 183.251 0.838 20 30 ACEDRN CCC[C@H](O)CCNC(=O)[C@@H](C)C#N 832642570 583079893 /nfs/dbraw/zinc/07/98/93/583079893.db2.gz HQBUTVMCARUZNR-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](O)CCNC(=O)[C@H](C)C#N 832642568 583079942 /nfs/dbraw/zinc/07/99/42/583079942.db2.gz HQBUTVMCARUZNR-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1CCC=CO1 832645809 583079955 /nfs/dbraw/zinc/07/99/55/583079955.db2.gz LMXYPURNPZFDNA-IUCAKERBSA-N 0 0 197.234 0.342 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1CCC=CO1 832645807 583080026 /nfs/dbraw/zinc/08/00/26/583080026.db2.gz LMXYPURNPZFDNA-DTWKUNHWSA-N 0 0 197.234 0.342 20 30 ACEDRN CC#CC(=O)NCC[C@@H](O)CCC 832666487 583080037 /nfs/dbraw/zinc/08/00/37/583080037.db2.gz CRBFQYNIKYWJPZ-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CCC[C@@H](O)CCNC(=O)CC#N 832660596 583080053 /nfs/dbraw/zinc/08/00/53/583080053.db2.gz DIRRXAMUURROGS-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN CCC[C@H](O)CCNC(=O)CC#N 832660597 583080090 /nfs/dbraw/zinc/08/00/90/583080090.db2.gz DIRRXAMUURROGS-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H]1CCC=CO1 832645810 583080134 /nfs/dbraw/zinc/08/01/34/583080134.db2.gz LMXYPURNPZFDNA-RKDXNWHRSA-N 0 0 197.234 0.342 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@H](O)C[C@@H]1C 832836448 583080300 /nfs/dbraw/zinc/08/03/00/583080300.db2.gz OMWKXWQTIGGWNL-VHSXEESVSA-N 0 0 195.262 0.628 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@H](O)C[C@H]1C 832836446 583080324 /nfs/dbraw/zinc/08/03/24/583080324.db2.gz OMWKXWQTIGGWNL-NXEZZACHSA-N 0 0 195.262 0.628 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC(C#N)C1 832851126 583080360 /nfs/dbraw/zinc/08/03/60/583080360.db2.gz XNKCHKKGRAHIHU-QMMMGPOBSA-N 0 0 192.218 0.007 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC(C#N)C1 832851125 583080445 /nfs/dbraw/zinc/08/04/45/583080445.db2.gz XNKCHKKGRAHIHU-MRVPVSSYSA-N 0 0 192.218 0.007 20 30 ACEDRN C=CCCN(C)C(=O)Cc1ncc[nH]1 832799492 583080578 /nfs/dbraw/zinc/08/05/78/583080578.db2.gz SJKYLNGUHLNZLM-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C#CCO[C@H](C)C(=O)N(C)CC#CC 832926927 583080596 /nfs/dbraw/zinc/08/05/96/583080596.db2.gz IOFVMHMDVKGFRL-SNVBAGLBSA-N 0 0 193.246 0.506 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@@H](O)C[C@@H]1C 832836447 583080639 /nfs/dbraw/zinc/08/06/39/583080639.db2.gz OMWKXWQTIGGWNL-UWVGGRQHSA-N 0 0 195.262 0.628 20 30 ACEDRN CC(C)C#CC(=O)N1C[C@@H](O)C[C@H]1C 832836449 583080773 /nfs/dbraw/zinc/08/07/73/583080773.db2.gz OMWKXWQTIGGWNL-ZJUUUORDSA-N 0 0 195.262 0.628 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N(C)CC#CC 832926926 583080795 /nfs/dbraw/zinc/08/07/95/583080795.db2.gz IOFVMHMDVKGFRL-JTQLQIEISA-N 0 0 193.246 0.506 20 30 ACEDRN CC#CCN(C)C(=O)CC1(O)CCC1 832926792 583081011 /nfs/dbraw/zinc/08/10/11/583081011.db2.gz DIBDAHJOQCUJMS-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCC[N@H+]1CC[C@](F)(C(=O)[O-])C1 833362569 583081245 /nfs/dbraw/zinc/08/12/45/583081245.db2.gz YTQUHPCYNCWVET-SNVBAGLBSA-N 0 0 199.225 0.898 20 30 ACEDRN CC[C@H](NC(=O)C=NOC)C(F)F 833201251 583081318 /nfs/dbraw/zinc/08/13/18/583081318.db2.gz OLFHNSLLCNRNTD-YFKPBYRVSA-N 0 0 194.181 0.779 20 30 ACEDRN C#CCCC[NH2+][C@]1(C(=O)[O-])CCOC1 833362585 583081538 /nfs/dbraw/zinc/08/15/38/583081538.db2.gz ZJAPHQKSPKHIQD-SNVBAGLBSA-N 0 0 197.234 0.233 20 30 ACEDRN C#CC(=O)N[C@@H](CC)C(OC)OC 834415172 583085551 /nfs/dbraw/zinc/08/55/51/583085551.db2.gz NJARIDMWGHLITB-ZETCQYMHSA-N 0 0 185.223 0.133 20 30 ACEDRN CC[C@@H](NC(=O)C=NOC)C(F)F 833201242 583081599 /nfs/dbraw/zinc/08/15/99/583081599.db2.gz OLFHNSLLCNRNTD-RXMQYKEDSA-N 0 0 194.181 0.779 20 30 ACEDRN C#CCCC[NH+]1CCN(C(=O)[O-])CC1 833362188 583081608 /nfs/dbraw/zinc/08/16/08/583081608.db2.gz DSENKNGKGJUXKX-UHFFFAOYSA-N 0 0 196.250 0.695 20 30 ACEDRN C#CCC[N@@H+](C)[C@H](COCC)C(=O)[O-] 833362168 583081612 /nfs/dbraw/zinc/08/16/12/583081612.db2.gz CKXCYEDQZSAXFN-SECBINFHSA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCC[N@H+]1CC[C@](F)(C(=O)[O-])C1 833362160 583081698 /nfs/dbraw/zinc/08/16/98/583081698.db2.gz BXGPDOGRCHLPFX-SECBINFHSA-N 0 0 185.198 0.508 20 30 ACEDRN CON=CC(=O)N1CC2(CC2)C1 833316913 583081709 /nfs/dbraw/zinc/08/17/09/583081709.db2.gz MXWQCORUBHBAEP-UHFFFAOYSA-N 0 0 168.196 0.241 20 30 ACEDRN C#CCC[N@@H+](C)[C@@H](COCC)C(=O)[O-] 833362169 583081723 /nfs/dbraw/zinc/08/17/23/583081723.db2.gz CKXCYEDQZSAXFN-VIFPVBQESA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCCC[N@H+]1CC[C@@](F)(C(=O)[O-])C1 833362568 583081772 /nfs/dbraw/zinc/08/17/72/583081772.db2.gz YTQUHPCYNCWVET-JTQLQIEISA-N 0 0 199.225 0.898 20 30 ACEDRN C#CCC[N@H+]1CC[C@@](F)(C(=O)[O-])C1 833362161 583081785 /nfs/dbraw/zinc/08/17/85/583081785.db2.gz BXGPDOGRCHLPFX-VIFPVBQESA-N 0 0 185.198 0.508 20 30 ACEDRN C#CCCC[NH2+][C@@]1(C(=O)[O-])CCOC1 833362584 583081804 /nfs/dbraw/zinc/08/18/04/583081804.db2.gz ZJAPHQKSPKHIQD-JTQLQIEISA-N 0 0 197.234 0.233 20 30 ACEDRN C=CCC[NH2+][C@@]1(C(=O)[O-])CCOC1 833374318 583082006 /nfs/dbraw/zinc/08/20/06/583082006.db2.gz XPBKTLSEFCIHDQ-VIFPVBQESA-N 0 0 185.223 0.396 20 30 ACEDRN C=C(C)C[NH+]1CCC(O)(C(=O)[O-])CC1 833369246 583082026 /nfs/dbraw/zinc/08/20/26/583082026.db2.gz MRPJFXJQZABXNM-UHFFFAOYSA-N 0 0 199.250 0.474 20 30 ACEDRN C=C(CC)C[NH2+][C@@]1(C(=O)[O-])CCOC1 833370155 583082049 /nfs/dbraw/zinc/08/20/49/583082049.db2.gz LKZRQOIZXHFMTH-JTQLQIEISA-N 0 0 199.250 0.786 20 30 ACEDRN C=CCC[NH2+][C@]1(C(=O)[O-])CCOC1 833374317 583082062 /nfs/dbraw/zinc/08/20/62/583082062.db2.gz XPBKTLSEFCIHDQ-SECBINFHSA-N 0 0 185.223 0.396 20 30 ACEDRN C#CC[N@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] 833364728 583082066 /nfs/dbraw/zinc/08/20/66/583082066.db2.gz SNIBGIPMWVIABD-IUCAKERBSA-N 0 0 197.234 0.184 20 30 ACEDRN C=CC[N@@H+](C)[C@@H](COCC)C(=O)[O-] 833375241 583082094 /nfs/dbraw/zinc/08/20/94/583082094.db2.gz KYVURDDFQRHXCL-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C=C(C)[C@@H](CO)[N@@H+]1CC[C@@H](C(=O)[O-])C1 833368629 583082122 /nfs/dbraw/zinc/08/21/22/583082122.db2.gz NGSOKYNFDMIDLE-RKDXNWHRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=C(C)[C@H](CO)[N@@H+]1CC[C@H](C(=O)[O-])C1 833368628 583082130 /nfs/dbraw/zinc/08/21/30/583082130.db2.gz NGSOKYNFDMIDLE-IUCAKERBSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CCCC[NH2+][C@@]1(C(=O)[O-])CCOC1 833374313 583082134 /nfs/dbraw/zinc/08/21/34/583082134.db2.gz XLONXAYKEJZWLJ-JTQLQIEISA-N 0 0 199.250 0.786 20 30 ACEDRN C#CCOCC[NH2+][C@H](C(=O)[O-])C1CC1 833366120 583082140 /nfs/dbraw/zinc/08/21/40/583082140.db2.gz GZWSHIQMIDFKRW-VIFPVBQESA-N 0 0 197.234 0.089 20 30 ACEDRN C=C(C)C[NH2+][C@@]1(C(=O)[O-])CCOC1 833369231 583082198 /nfs/dbraw/zinc/08/21/98/583082198.db2.gz KRWWLRGONWEUBR-VIFPVBQESA-N 0 0 185.223 0.396 20 30 ACEDRN C#CC[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)[O-] 833364727 583082200 /nfs/dbraw/zinc/08/22/00/583082200.db2.gz SNIBGIPMWVIABD-DTWKUNHWSA-N 0 0 197.234 0.184 20 30 ACEDRN C=CC[NH+]1CCC([C@H](O)C(=O)[O-])CC1 833377510 583082276 /nfs/dbraw/zinc/08/22/76/583082276.db2.gz ZQZVBXDHQHKBRZ-VIFPVBQESA-N 0 0 199.250 0.330 20 30 ACEDRN C=C(C)C[NH2+][C@]1(C(=O)[O-])CCOC1 833369230 583082281 /nfs/dbraw/zinc/08/22/81/583082281.db2.gz KRWWLRGONWEUBR-SECBINFHSA-N 0 0 185.223 0.396 20 30 ACEDRN C#CCOCC[NH2+][C@@H](C(=O)[O-])C1CC1 833366119 583082286 /nfs/dbraw/zinc/08/22/86/583082286.db2.gz GZWSHIQMIDFKRW-SECBINFHSA-N 0 0 197.234 0.089 20 30 ACEDRN C#CCC[NH2+][C@@](C)(C(=O)[O-])C1CC1 833365028 583082297 /nfs/dbraw/zinc/08/22/97/583082297.db2.gz HMXWJWXSALRRGG-SNVBAGLBSA-N 0 0 181.235 0.853 20 30 ACEDRN C=C(C)[C@@H](CO)[N@@H+]1CC[C@H](C(=O)[O-])C1 833368627 583082350 /nfs/dbraw/zinc/08/23/50/583082350.db2.gz NGSOKYNFDMIDLE-DTWKUNHWSA-N 0 0 199.250 0.330 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)[O-] 833364855 583082364 /nfs/dbraw/zinc/08/23/64/583082364.db2.gz SNIBGIPMWVIABD-RKDXNWHRSA-N 0 0 197.234 0.184 20 30 ACEDRN C#CC[NH2+]C1(CC(=O)[O-])CCC1 833365894 583082387 /nfs/dbraw/zinc/08/23/87/583082387.db2.gz WGPZYSBOFCEOJM-UHFFFAOYSA-N 0 0 167.208 0.607 20 30 ACEDRN C=CCC[NH+]1CCC(O)(C(=O)[O-])CC1 833373969 583082390 /nfs/dbraw/zinc/08/23/90/583082390.db2.gz LXJPOVVCSSOUTA-UHFFFAOYSA-N 0 0 199.250 0.474 20 30 ACEDRN C=CCCC[NH2+][C@]1(C(=O)[O-])CCOC1 833374314 583082417 /nfs/dbraw/zinc/08/24/17/583082417.db2.gz XLONXAYKEJZWLJ-SNVBAGLBSA-N 0 0 199.250 0.786 20 30 ACEDRN C#CCC[NH2+][C@](C)(C(=O)[O-])C1CC1 833365027 583082462 /nfs/dbraw/zinc/08/24/62/583082462.db2.gz HMXWJWXSALRRGG-JTQLQIEISA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCC[NH2+][C@@](C)(COC)CC(=O)[O-] 833365795 583082567 /nfs/dbraw/zinc/08/25/67/583082567.db2.gz ZUGVPQMRYMDVNS-SNVBAGLBSA-N 0 0 199.250 0.479 20 30 ACEDRN C=C(C)[C@H](CO)[N@@H+]1CC[C@@H](C(=O)[O-])C1 833368626 583082595 /nfs/dbraw/zinc/08/25/95/583082595.db2.gz NGSOKYNFDMIDLE-BDAKNGLRSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CC[N@@H+](C)[C@H](COCC)C(=O)[O-] 833375240 583082639 /nfs/dbraw/zinc/08/26/39/583082639.db2.gz KYVURDDFQRHXCL-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C=C(CC)C[NH2+][C@]1(C(=O)[O-])CCOC1 833370158 583082671 /nfs/dbraw/zinc/08/26/71/583082671.db2.gz LKZRQOIZXHFMTH-SNVBAGLBSA-N 0 0 199.250 0.786 20 30 ACEDRN C=CC[NH+]1CCC(O)(C(=O)[O-])CC1 833377393 583082685 /nfs/dbraw/zinc/08/26/85/583082685.db2.gz VEIWTBLGFDIJNH-UHFFFAOYSA-N 0 0 185.223 0.084 20 30 ACEDRN C#CCC[NH2+][C@](C)(COC)CC(=O)[O-] 833365794 583082712 /nfs/dbraw/zinc/08/27/12/583082712.db2.gz ZUGVPQMRYMDVNS-JTQLQIEISA-N 0 0 199.250 0.479 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)[O-] 833364725 583082716 /nfs/dbraw/zinc/08/27/16/583082716.db2.gz SNIBGIPMWVIABD-BDAKNGLRSA-N 0 0 197.234 0.184 20 30 ACEDRN C=CC[NH+]1CCC([C@@H](O)C(=O)[O-])CC1 833377509 583082736 /nfs/dbraw/zinc/08/27/36/583082736.db2.gz ZQZVBXDHQHKBRZ-SECBINFHSA-N 0 0 199.250 0.330 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)C=NOC 834114300 583084215 /nfs/dbraw/zinc/08/42/15/583084215.db2.gz RFAZPGRXOOCABS-SFYZADRCSA-N 0 0 198.222 0.078 20 30 ACEDRN C#CCN(C)C(=O)C#CC(C)C 834320772 583084834 /nfs/dbraw/zinc/08/48/34/583084834.db2.gz PLFWYVHLUXCTCK-UHFFFAOYSA-N 0 0 163.220 0.737 20 30 ACEDRN C#CCN(C)C(=O)CCc1ccon1 834320307 583084870 /nfs/dbraw/zinc/08/48/70/583084870.db2.gz INJDKPNSLBHAPM-UHFFFAOYSA-N 0 0 192.218 0.699 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CC(C)=NO1 834385372 583085298 /nfs/dbraw/zinc/08/52/98/583085298.db2.gz FUZOMMOXIRWHFV-BDAKNGLRSA-N 0 0 194.234 0.679 20 30 ACEDRN C#C[C@H](CCC)NC(=O)c1ncc[nH]1 834363832 583085350 /nfs/dbraw/zinc/08/53/50/583085350.db2.gz MLVXUAUOTVGMRX-MRVPVSSYSA-N 0 0 191.234 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@](C)(O)C=C 834381489 583085357 /nfs/dbraw/zinc/08/53/57/583085357.db2.gz OBLGNVLNYBVUQT-WCBMZHEXSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H](O)C1CC1 834363248 583085360 /nfs/dbraw/zinc/08/53/60/583085360.db2.gz AEUKSHGCLXGUKO-ZJUUUORDSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](O)C1CC1 834385105 583085384 /nfs/dbraw/zinc/08/53/84/583085384.db2.gz BDMGLLRYDIVHPM-IUCAKERBSA-N 0 0 181.235 0.285 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@](C)(O)C=C 834381487 583085403 /nfs/dbraw/zinc/08/54/03/583085403.db2.gz OBLGNVLNYBVUQT-PSASIEDQSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@H](CC)NC(=O)Cc1ncc[nH]1 834385812 583085415 /nfs/dbraw/zinc/08/54/15/583085415.db2.gz KYZPBJJSDZTQMP-MRVPVSSYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H](O)C=C 834364337 583085464 /nfs/dbraw/zinc/08/54/64/583085464.db2.gz XSWJWDDSDRGNJH-DTWKUNHWSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@@H](CC)NC(=O)Cc1ncc[nH]1 834385813 583085512 /nfs/dbraw/zinc/08/55/12/583085512.db2.gz KYZPBJJSDZTQMP-QMMMGPOBSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CCN(C)C(=O)Cc1cscn1 834321086 583085527 /nfs/dbraw/zinc/08/55/27/583085527.db2.gz TVQNNMYSXWGSRT-UHFFFAOYSA-N 0 0 194.259 0.777 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@](C)(O)C=C 834381488 583085531 /nfs/dbraw/zinc/08/55/31/583085531.db2.gz OBLGNVLNYBVUQT-SCZZXKLOSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1ncc[nH]1 834381152 583085593 /nfs/dbraw/zinc/08/55/93/583085593.db2.gz IGGDUWBIAALAKO-SSDOTTSWSA-N 0 0 177.207 0.551 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](O)C1CC1 834385104 583085614 /nfs/dbraw/zinc/08/56/14/583085614.db2.gz BDMGLLRYDIVHPM-DTWKUNHWSA-N 0 0 181.235 0.285 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](O)C=C 834385389 583085642 /nfs/dbraw/zinc/08/56/42/583085642.db2.gz GEDGEOAZLKEKMA-HTQZYQBOSA-N 0 0 167.208 0.061 20 30 ACEDRN C#CCN(C)C(=O)c1ncc[nH]1 834320409 583085653 /nfs/dbraw/zinc/08/56/53/583085653.db2.gz LPOXDTJNZJEFIO-UHFFFAOYSA-N 0 0 163.180 0.115 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H](O)C=C 834364338 583085665 /nfs/dbraw/zinc/08/56/65/583085665.db2.gz XSWJWDDSDRGNJH-IUCAKERBSA-N 0 0 181.235 0.451 20 30 ACEDRN C#CCN(C)C(=O)c1cn(CC)cn1 834320348 583085668 /nfs/dbraw/zinc/08/56/68/583085668.db2.gz JSPWDFIXUUBWHX-UHFFFAOYSA-N 0 0 191.234 0.608 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H](O)C1CC1 834363247 583085671 /nfs/dbraw/zinc/08/56/71/583085671.db2.gz AEUKSHGCLXGUKO-VHSXEESVSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H](O)C1CC1 834363244 583085690 /nfs/dbraw/zinc/08/56/90/583085690.db2.gz AEUKSHGCLXGUKO-NXEZZACHSA-N 0 0 195.262 0.675 20 30 ACEDRN C=CC(=O)NC1=NO[C@H](C)C1 834392711 583085713 /nfs/dbraw/zinc/08/57/13/583085713.db2.gz NLTJAVOSAIIVHU-RXMQYKEDSA-N 0 0 154.169 0.411 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@](C)(O)C=C 834363714 583085694 /nfs/dbraw/zinc/08/56/94/583085694.db2.gz KODIEKDAAGKKSL-GXSJLCMTSA-N 0 0 195.262 0.842 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CC(C)=NO1 834385375 583085698 /nfs/dbraw/zinc/08/56/98/583085698.db2.gz FUZOMMOXIRWHFV-RKDXNWHRSA-N 0 0 194.234 0.679 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](O)C=C 834385390 583085703 /nfs/dbraw/zinc/08/57/03/583085703.db2.gz GEDGEOAZLKEKMA-JGVFFNPUSA-N 0 0 167.208 0.061 20 30 ACEDRN C=CC(=O)NC1=NO[C@@H](C)C1 834392712 583085705 /nfs/dbraw/zinc/08/57/05/583085705.db2.gz NLTJAVOSAIIVHU-YFKPBYRVSA-N 0 0 154.169 0.411 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H](O)C1CC1 834363245 583085715 /nfs/dbraw/zinc/08/57/15/583085715.db2.gz AEUKSHGCLXGUKO-UWVGGRQHSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@](C)(O)C=C 834381490 583085717 /nfs/dbraw/zinc/08/57/17/583085717.db2.gz OBLGNVLNYBVUQT-WPRPVWTQSA-N 0 0 181.235 0.451 20 30 ACEDRN C#CCN(C)C(=O)Cc1ncc[nH]1 834320373 583085734 /nfs/dbraw/zinc/08/57/34/583085734.db2.gz KMDAJTFUOWSKMH-UHFFFAOYSA-N 0 0 177.207 0.044 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](O)C=C 834385391 583085766 /nfs/dbraw/zinc/08/57/66/583085766.db2.gz GEDGEOAZLKEKMA-SFYZADRCSA-N 0 0 167.208 0.061 20 30 ACEDRN C#CC(=O)N[C@H](CC)C(OC)OC 834415169 583085817 /nfs/dbraw/zinc/08/58/17/583085817.db2.gz NJARIDMWGHLITB-SSDOTTSWSA-N 0 0 185.223 0.133 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H]1CC(C)=NO1 834385374 583085848 /nfs/dbraw/zinc/08/58/48/583085848.db2.gz FUZOMMOXIRWHFV-IUCAKERBSA-N 0 0 194.234 0.679 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)c1ncc[nH]1 834363833 583085856 /nfs/dbraw/zinc/08/58/56/583085856.db2.gz MLVXUAUOTVGMRX-QMMMGPOBSA-N 0 0 191.234 0.941 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@](C)(O)C=C 834363715 583085859 /nfs/dbraw/zinc/08/58/59/583085859.db2.gz KODIEKDAAGKKSL-KOLCDFICSA-N 0 0 195.262 0.842 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](O)C1CC1 834385103 583085864 /nfs/dbraw/zinc/08/58/64/583085864.db2.gz BDMGLLRYDIVHPM-BDAKNGLRSA-N 0 0 181.235 0.285 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@](C)(O)C=C 834363716 583085874 /nfs/dbraw/zinc/08/58/74/583085874.db2.gz KODIEKDAAGKKSL-MWLCHTKSSA-N 0 0 195.262 0.842 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@](C)(O)C=C 834363717 583085888 /nfs/dbraw/zinc/08/58/88/583085888.db2.gz KODIEKDAAGKKSL-ONGXEEELSA-N 0 0 195.262 0.842 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H]1CC(C)=NO1 834385373 583085918 /nfs/dbraw/zinc/08/59/18/583085918.db2.gz FUZOMMOXIRWHFV-DTWKUNHWSA-N 0 0 194.234 0.679 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H](O)C=C 834364336 583085924 /nfs/dbraw/zinc/08/59/24/583085924.db2.gz XSWJWDDSDRGNJH-BDAKNGLRSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](O)C=C 834385392 583085932 /nfs/dbraw/zinc/08/59/32/583085932.db2.gz GEDGEOAZLKEKMA-YUMQZZPRSA-N 0 0 167.208 0.061 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](O)C1CC1 834385106 583085962 /nfs/dbraw/zinc/08/59/62/583085962.db2.gz BDMGLLRYDIVHPM-RKDXNWHRSA-N 0 0 181.235 0.285 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H](O)C=C 834364339 583085972 /nfs/dbraw/zinc/08/59/72/583085972.db2.gz XSWJWDDSDRGNJH-RKDXNWHRSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1ncc[nH]1 834381153 583085988 /nfs/dbraw/zinc/08/59/88/583085988.db2.gz IGGDUWBIAALAKO-ZETCQYMHSA-N 0 0 177.207 0.551 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](O)C1CC1 834547581 583086411 /nfs/dbraw/zinc/08/64/11/583086411.db2.gz JGJYTRMSYFWMGC-APPZFPTMSA-N 0 0 181.235 0.237 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](COC)OC 834552453 583086448 /nfs/dbraw/zinc/08/64/48/583086448.db2.gz LNCPPUGQVLJXHW-BDAKNGLRSA-N 0 0 199.250 0.128 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](O)C1CC1 834547582 583086449 /nfs/dbraw/zinc/08/64/49/583086449.db2.gz JGJYTRMSYFWMGC-CBAPKCEASA-N 0 0 181.235 0.237 20 30 ACEDRN C#CCO[C@@H](C)c1nc(N(C)C)no1 834456153 583086606 /nfs/dbraw/zinc/08/66/06/583086606.db2.gz XRPWFMVVEGQKQB-ZETCQYMHSA-N 0 0 195.222 0.846 20 30 ACEDRN C#CCO[C@H](C)c1nc(N(C)C)no1 834456152 583086621 /nfs/dbraw/zinc/08/66/21/583086621.db2.gz XRPWFMVVEGQKQB-SSDOTTSWSA-N 0 0 195.222 0.846 20 30 ACEDRN C#CCn1cc(CNC(=O)OC)cn1 834606114 583086634 /nfs/dbraw/zinc/08/66/34/583086634.db2.gz COMIETQBWAFJRA-UHFFFAOYSA-N 0 0 193.206 0.372 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](COC)OC 834552455 583086733 /nfs/dbraw/zinc/08/67/33/583086733.db2.gz LNCPPUGQVLJXHW-IUCAKERBSA-N 0 0 199.250 0.128 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](COC)OC 834552456 583086777 /nfs/dbraw/zinc/08/67/77/583086777.db2.gz LNCPPUGQVLJXHW-RKDXNWHRSA-N 0 0 199.250 0.128 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](COC)OC 834552454 583086804 /nfs/dbraw/zinc/08/68/04/583086804.db2.gz LNCPPUGQVLJXHW-DTWKUNHWSA-N 0 0 199.250 0.128 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](O)C1CC1 834547583 583086861 /nfs/dbraw/zinc/08/68/61/583086861.db2.gz JGJYTRMSYFWMGC-IONNQARKSA-N 0 0 181.235 0.237 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](O)C1CC1 834547584 583086873 /nfs/dbraw/zinc/08/68/73/583086873.db2.gz JGJYTRMSYFWMGC-VXNVDRBHSA-N 0 0 181.235 0.237 20 30 ACEDRN CC(C)(O)CONC(=O)C#CC1CC1 834628384 583087041 /nfs/dbraw/zinc/08/70/41/583087041.db2.gz IZQQDEQYNMAOBF-UHFFFAOYSA-N 0 0 197.234 0.219 20 30 ACEDRN CC(C)C#CC(=O)NCCCCO 834652415 583087078 /nfs/dbraw/zinc/08/70/78/583087078.db2.gz PLWAEMZLALUPPW-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN CC1=NO[C@H](C(=O)NCCC#N)C1 834651773 583087084 /nfs/dbraw/zinc/08/70/84/583087084.db2.gz AOEVNAVADADFJY-ZETCQYMHSA-N 0 0 181.195 0.181 20 30 ACEDRN CCn1cnc(C(=O)NCCC#N)c1 834652221 583087103 /nfs/dbraw/zinc/08/71/03/583087103.db2.gz LQHFDMLQRLUSJY-UHFFFAOYSA-N 0 0 192.222 0.546 20 30 ACEDRN CC1=NO[C@@H](C(=O)NCCC#N)C1 834651772 583087104 /nfs/dbraw/zinc/08/71/04/583087104.db2.gz AOEVNAVADADFJY-SSDOTTSWSA-N 0 0 181.195 0.181 20 30 ACEDRN N#CCCNC(=O)CCCF 834652251 583087106 /nfs/dbraw/zinc/08/71/06/583087106.db2.gz MHGKYEVVVWJIDC-UHFFFAOYSA-N 0 0 158.176 0.766 20 30 ACEDRN CC(C)C#CC(=O)NOCC(C)(C)O 834631180 583087114 /nfs/dbraw/zinc/08/71/14/583087114.db2.gz JTDLSODEVBKEQK-UHFFFAOYSA-N 0 0 199.250 0.465 20 30 ACEDRN C=CCONC(=O)NCCCOC 834918432 583087336 /nfs/dbraw/zinc/08/73/36/583087336.db2.gz YDXJQCKAUQQQEO-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN C=CCONC(=O)N[C@H](C)COC 834922267 583087539 /nfs/dbraw/zinc/08/75/39/583087539.db2.gz ZOCVWJKSVQUXOK-SSDOTTSWSA-N 0 0 188.227 0.438 20 30 ACEDRN C=CCONC(=O)NOCC(C)C 834938968 583088014 /nfs/dbraw/zinc/08/80/14/583088014.db2.gz PRBQPAOEOGWMTD-UHFFFAOYSA-N 0 0 188.227 0.991 20 30 ACEDRN C=CCONC(=O)NOC1CCC1 834938739 583088040 /nfs/dbraw/zinc/08/80/40/583088040.db2.gz OQEGSZKGODMPDN-UHFFFAOYSA-N 0 0 186.211 0.887 20 30 ACEDRN C=CCONC(=O)NOC(C)C 834938692 583088183 /nfs/dbraw/zinc/08/81/83/583088183.db2.gz NQLCJBFFQUDQFB-UHFFFAOYSA-N 0 0 174.200 0.743 20 30 ACEDRN CCON=C(C)c1cnn(C)n1 834937160 583088214 /nfs/dbraw/zinc/08/82/14/583088214.db2.gz LEZUNONVJCGDSG-UHFFFAOYSA-N 0 0 168.200 0.576 20 30 ACEDRN CCCCNN=C(C)c1cn(C)nn1 834941097 583088221 /nfs/dbraw/zinc/08/82/21/583088221.db2.gz UGXPNXOGSONOLP-UHFFFAOYSA-N 0 0 195.270 0.929 20 30 ACEDRN CON=C(C)CCC(=O)N(C)OC 834939144 583088244 /nfs/dbraw/zinc/08/82/44/583088244.db2.gz ZWVVYKKVFYIDGQ-UHFFFAOYSA-N 0 0 188.227 0.809 20 30 ACEDRN CCCNN=C(C)c1cn(C)nn1 834940444 583088286 /nfs/dbraw/zinc/08/82/86/583088286.db2.gz GKDJIJGEHUVRGH-UHFFFAOYSA-N 0 0 181.243 0.539 20 30 ACEDRN C=CCONC(=O)N[C@@H](C)COC 834922269 583088294 /nfs/dbraw/zinc/08/82/94/583088294.db2.gz ZOCVWJKSVQUXOK-ZETCQYMHSA-N 0 0 188.227 0.438 20 30 ACEDRN CCCCNN=C(C)c1cnn(C)n1 834940790 583088315 /nfs/dbraw/zinc/08/83/15/583088315.db2.gz RHYDUOWPRNNZFZ-UHFFFAOYSA-N 0 0 195.270 0.929 20 30 ACEDRN CON=C1CCN(OC)CC1 834938535 583088385 /nfs/dbraw/zinc/08/83/85/583088385.db2.gz KMWRQSZKKNYGKV-UHFFFAOYSA-N 0 0 158.201 0.646 20 30 ACEDRN CON=C(C)c1cnn(C)n1 834938820 583088407 /nfs/dbraw/zinc/08/84/07/583088407.db2.gz RFMODTAFHMTKRB-UHFFFAOYSA-N 0 0 154.173 0.186 20 30 ACEDRN CCCNN=C1CCNC(=O)CC1 834940894 583088426 /nfs/dbraw/zinc/08/84/26/583088426.db2.gz JYUUVMOXDFSJOJ-UHFFFAOYSA-N 0 0 183.255 0.642 20 30 ACEDRN CCCNN=Cc1ccnc(OC)n1 834940376 583088475 /nfs/dbraw/zinc/08/84/75/583088475.db2.gz DXGWXWQRITZHQH-UHFFFAOYSA-N 0 0 194.238 0.819 20 30 ACEDRN CCON=Cc1nn(CC)nc1C 834937797 583088490 /nfs/dbraw/zinc/08/84/90/583088490.db2.gz XLQIJJKNPYISMX-UHFFFAOYSA-N 0 0 182.227 0.977 20 30 ACEDRN CCCNN=C1CCn2ccnc21 834940959 583088504 /nfs/dbraw/zinc/08/85/04/583088504.db2.gz LCGMGFQDVXDHMB-UHFFFAOYSA-N 0 0 178.239 0.991 20 30 ACEDRN Cc1cnc(C=NNCCCO)s1 834955316 583088751 /nfs/dbraw/zinc/08/87/51/583088751.db2.gz LFGSZAKROFHISR-UHFFFAOYSA-N 0 0 199.279 0.757 20 30 ACEDRN COCCON=C1CCn2ccnc21 834964692 583088753 /nfs/dbraw/zinc/08/87/53/583088753.db2.gz PFCRMMALLQMJAW-UHFFFAOYSA-N 0 0 195.222 0.654 20 30 ACEDRN CCCNN=Cc1c(C)nnn1CC 834941827 583088791 /nfs/dbraw/zinc/08/87/91/583088791.db2.gz UFJBTXPZZUDCKA-UHFFFAOYSA-N 0 0 195.270 0.940 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1=NN[C@H](C)CO 834964244 583088814 /nfs/dbraw/zinc/08/88/14/583088814.db2.gz JUAAPSYFDQRPMI-PRJMDXOYSA-N 0 0 186.255 0.510 20 30 ACEDRN Cc1cnc(C=NN[C@H](C)CO)s1 834965288 583088825 /nfs/dbraw/zinc/08/88/25/583088825.db2.gz YLVHLRALPVEQHX-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN C#CCON=Cc1nn(CC)nc1C 834979040 583088828 /nfs/dbraw/zinc/08/88/28/583088828.db2.gz KWDOOXMFZPCLNZ-UHFFFAOYSA-N 0 0 192.222 0.590 20 30 ACEDRN C[C@H]1CC(=NN[C@H](C)CO)[C@@H](C)O1 834964243 583088852 /nfs/dbraw/zinc/08/88/52/583088852.db2.gz JUAAPSYFDQRPMI-GJMOJQLCSA-N 0 0 186.255 0.510 20 30 ACEDRN CCn1cccc1C=NN[C@H](C)CO 834963172 583088883 /nfs/dbraw/zinc/08/88/83/583088883.db2.gz BOTUDAXAOZCKEH-SECBINFHSA-N 0 0 195.266 0.812 20 30 ACEDRN CCn1cccc1C=NN[C@@H](C)CO 834963173 583088887 /nfs/dbraw/zinc/08/88/87/583088887.db2.gz BOTUDAXAOZCKEH-VIFPVBQESA-N 0 0 195.266 0.812 20 30 ACEDRN CCCNN=C(C)c1cnn(C)n1 834942094 583088902 /nfs/dbraw/zinc/08/89/02/583088902.db2.gz XRGNXDCPBMETBT-UHFFFAOYSA-N 0 0 181.243 0.539 20 30 ACEDRN C[C@H]1CC(=NN[C@H](C)CO)[C@H](C)O1 834964242 583088937 /nfs/dbraw/zinc/08/89/37/583088937.db2.gz JUAAPSYFDQRPMI-CSMHCCOUSA-N 0 0 186.255 0.510 20 30 ACEDRN C[C@H](CO)NN=C1C[C@@H](C)O[C@@H]1C 834964240 583088951 /nfs/dbraw/zinc/08/89/51/583088951.db2.gz JUAAPSYFDQRPMI-BWZBUEFSSA-N 0 0 186.255 0.510 20 30 ACEDRN Cc1cnc(C=NN[C@@H](C)CO)s1 834965287 583089030 /nfs/dbraw/zinc/08/90/30/583089030.db2.gz YLVHLRALPVEQHX-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN CCn1cccc1C=NNCCCO 834955270 583089035 /nfs/dbraw/zinc/08/90/35/583089035.db2.gz KJSNYBKMKFXKAR-UHFFFAOYSA-N 0 0 195.266 0.814 20 30 ACEDRN CC[C@H](C)NN=C(C)c1cnn(C)n1 834973925 583089276 /nfs/dbraw/zinc/08/92/76/583089276.db2.gz SOIIKXLZNVIPCI-ZETCQYMHSA-N 0 0 195.270 0.927 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1=NN[C@H]1CCOC1 834977818 583089279 /nfs/dbraw/zinc/08/92/79/583089279.db2.gz NPHCVPNDBJFFOB-VGMNWLOBSA-N 0 0 198.266 0.918 20 30 ACEDRN CC(=NNCC(C)C)c1cn(C)nn1 834968508 583089281 /nfs/dbraw/zinc/08/92/81/583089281.db2.gz MFIPIDVHAXZKFD-UHFFFAOYSA-N 0 0 195.270 0.785 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1=NOCC(N)=O 834968835 583089301 /nfs/dbraw/zinc/08/93/01/583089301.db2.gz QWTORMDBRWJVSU-RITPCOANSA-N 0 0 186.211 0.042 20 30 ACEDRN CCC[C@@H](C=NN1CN=NC1=O)OC 834969436 583089317 /nfs/dbraw/zinc/08/93/17/583089317.db2.gz VIAIKBHRIRQJNH-ZETCQYMHSA-N 0 0 198.226 0.633 20 30 ACEDRN CC[C@H](C)NN=C(C)c1cn(C)nn1 834973528 583089324 /nfs/dbraw/zinc/08/93/24/583089324.db2.gz OPTFFFALIAZGKF-ZETCQYMHSA-N 0 0 195.270 0.927 20 30 ACEDRN C[C@H]1CC(=NOCC(N)=O)[C@@H](C)O1 834968833 583089372 /nfs/dbraw/zinc/08/93/72/583089372.db2.gz QWTORMDBRWJVSU-NTSWFWBYSA-N 0 0 186.211 0.042 20 30 ACEDRN CC(=NNC1CC1)c1cnn(C)n1 834968571 583089419 /nfs/dbraw/zinc/08/94/19/583089419.db2.gz LSOZPHSYCNBLLH-UHFFFAOYSA-N 0 0 179.227 0.291 20 30 ACEDRN C[C@@H]1CC(=NN[C@H]2CCOC2)[C@@H](C)O1 834977813 583089422 /nfs/dbraw/zinc/08/94/22/583089422.db2.gz NPHCVPNDBJFFOB-HLTSFMKQSA-N 0 0 198.266 0.918 20 30 ACEDRN C=CCNN=C1CCN(OC)CC1 834977901 583089425 /nfs/dbraw/zinc/08/94/25/583089425.db2.gz SBHPTPJYSOOEOK-UHFFFAOYSA-N 0 0 183.255 0.775 20 30 ACEDRN CC(=NNCC(C)C)c1cnn(C)n1 834969252 583089462 /nfs/dbraw/zinc/08/94/62/583089462.db2.gz ULZGXKHVNVGIHY-UHFFFAOYSA-N 0 0 195.270 0.785 20 30 ACEDRN CCC[C@H](C=NN1CN=NC1=O)OC 834969433 583089492 /nfs/dbraw/zinc/08/94/92/583089492.db2.gz VIAIKBHRIRQJNH-SSDOTTSWSA-N 0 0 198.226 0.633 20 30 ACEDRN CC[C@H](C)CC=NN1C(=O)CNC1=O 834969898 583089517 /nfs/dbraw/zinc/08/95/17/583089517.db2.gz YYSIOEZUFJTXJH-ZETCQYMHSA-N 0 0 197.238 0.960 20 30 ACEDRN CC[C@@H](C)CC=NN1C(=O)CNC1=O 834969896 583089521 /nfs/dbraw/zinc/08/95/21/583089521.db2.gz YYSIOEZUFJTXJH-SSDOTTSWSA-N 0 0 197.238 0.960 20 30 ACEDRN C=CCNN=C1CCn2ccnc21 834978087 583089552 /nfs/dbraw/zinc/08/95/52/583089552.db2.gz VQKOCYOMCHTJIX-UHFFFAOYSA-N 0 0 176.223 0.767 20 30 ACEDRN CON1CCC(=NNC2CC2)CC1 834968142 583089537 /nfs/dbraw/zinc/08/95/37/583089537.db2.gz FJANSZUMZCYTHT-UHFFFAOYSA-N 0 0 183.255 0.752 20 30 ACEDRN C[C@H]1CC(=NOCC(N)=O)[C@H](C)O1 834968836 583089596 /nfs/dbraw/zinc/08/95/96/583089596.db2.gz QWTORMDBRWJVSU-WDSKDSINSA-N 0 0 186.211 0.042 20 30 ACEDRN C[C@@H]1CC(=NOCC(N)=O)[C@@H](C)O1 834968834 583089607 /nfs/dbraw/zinc/08/96/07/583089607.db2.gz QWTORMDBRWJVSU-PHDIDXHHSA-N 0 0 186.211 0.042 20 30 ACEDRN CC(C)CNN=C1CCNC(=O)CC1 834969811 583089628 /nfs/dbraw/zinc/08/96/28/583089628.db2.gz YQNWGPAVMKNMDP-UHFFFAOYSA-N 0 0 197.282 0.888 20 30 ACEDRN C[C@@H]1CC(=NN[C@@H]2CCOC2)[C@@H](C)O1 834977816 583089642 /nfs/dbraw/zinc/08/96/42/583089642.db2.gz NPHCVPNDBJFFOB-IWSPIJDZSA-N 0 0 198.266 0.918 20 30 ACEDRN CC[C@@H](C)NN=C(C)c1cnn(C)n1 834973924 583089649 /nfs/dbraw/zinc/08/96/49/583089649.db2.gz SOIIKXLZNVIPCI-SSDOTTSWSA-N 0 0 195.270 0.927 20 30 ACEDRN c1cn2c(n1)C(=NNC1CC1)CC2 834969561 583089673 /nfs/dbraw/zinc/08/96/73/583089673.db2.gz SSGJPBVIYODJPD-UHFFFAOYSA-N 0 0 176.223 0.743 20 30 ACEDRN CC[C@H](C)CC=NOCC(N)=O 834969966 583089695 /nfs/dbraw/zinc/08/96/95/583089695.db2.gz ZWDOQEHZDQPHMC-ZETCQYMHSA-N 0 0 172.228 0.910 20 30 ACEDRN COc1nccc(C=NNC2CC2)n1 834970257 583089702 /nfs/dbraw/zinc/08/97/02/583089702.db2.gz ZDJVTUTYDUAHRV-UHFFFAOYSA-N 0 0 192.222 0.571 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1=NN[C@@H]1CCOC1 834977814 583089733 /nfs/dbraw/zinc/08/97/33/583089733.db2.gz NPHCVPNDBJFFOB-HRDYMLBCSA-N 0 0 198.266 0.918 20 30 ACEDRN CC[C@@H](C)CC=NOCC(N)=O 834969964 583089745 /nfs/dbraw/zinc/08/97/45/583089745.db2.gz ZWDOQEHZDQPHMC-SSDOTTSWSA-N 0 0 172.228 0.910 20 30 ACEDRN CC[C@@H](C)NN=C(C)c1cn(C)nn1 834973525 583089748 /nfs/dbraw/zinc/08/97/48/583089748.db2.gz OPTFFFALIAZGKF-SSDOTTSWSA-N 0 0 195.270 0.927 20 30 ACEDRN C[C@H](O)CNN=C1C[C@@H](C)O[C@@H]1C 834982413 583089924 /nfs/dbraw/zinc/08/99/24/583089924.db2.gz BKICTTYPHXDQOS-XLPZGREQSA-N 0 0 186.255 0.510 20 30 ACEDRN CO[C@H]1CC(N=NCCO)C12CCC2 834982800 583089938 /nfs/dbraw/zinc/08/99/38/583089938.db2.gz LDQDPWPXGLRKCI-VIFPVBQESA-N 0 0 198.266 0.513 20 30 ACEDRN C[C@H](O)CNN=C1C[C@@H](C)O[C@H]1C 834982412 583089969 /nfs/dbraw/zinc/08/99/69/583089969.db2.gz BKICTTYPHXDQOS-RNJXMRFFSA-N 0 0 186.255 0.510 20 30 ACEDRN C#CCON=C1CCn2ccnc21 834979297 583089990 /nfs/dbraw/zinc/08/99/90/583089990.db2.gz MKOXUQQVARUPHG-UHFFFAOYSA-N 0 0 175.191 0.641 20 30 ACEDRN C[C@H]1CC(N=Nc2nc[nH]n2)[C@@H](C)O1 834979251 583090021 /nfs/dbraw/zinc/09/00/21/583090021.db2.gz HTMSUGRRJQZUKZ-NTSWFWBYSA-N 0 0 195.226 0.770 20 30 ACEDRN C[C@H]1CC(N=Nc2nc[nH]n2)[C@H](C)O1 834979257 583090063 /nfs/dbraw/zinc/09/00/63/583090063.db2.gz HTMSUGRRJQZUKZ-WDSKDSINSA-N 0 0 195.226 0.770 20 30 ACEDRN C[C@@H]1CC(N=Nc2nc[nH]n2)[C@@H](C)O1 834979253 583090079 /nfs/dbraw/zinc/09/00/79/583090079.db2.gz HTMSUGRRJQZUKZ-PHDIDXHHSA-N 0 0 195.226 0.770 20 30 ACEDRN C[C@H](O)CNN=C1C[C@H](C)O[C@H]1C 834982410 583090104 /nfs/dbraw/zinc/09/01/04/583090104.db2.gz BKICTTYPHXDQOS-FXQIFTODSA-N 0 0 186.255 0.510 20 30 ACEDRN CCn1cccc1C=NNC[C@H](C)O 834982553 583090153 /nfs/dbraw/zinc/09/01/53/583090153.db2.gz FEZSETGNXGALCA-VIFPVBQESA-N 0 0 195.266 0.812 20 30 ACEDRN C=CCNN=Cc1c(C)nnn1CC 834978106 583090182 /nfs/dbraw/zinc/09/01/82/583090182.db2.gz VUDUONLEXWOMFN-UHFFFAOYSA-N 0 0 193.254 0.716 20 30 ACEDRN C#CCON=C1CCN(OC)CC1 834980549 583090217 /nfs/dbraw/zinc/09/02/17/583090217.db2.gz YWQALZFTPFJMDX-UHFFFAOYSA-N 0 0 182.223 0.649 20 30 ACEDRN CC(=NOCC1CC1)c1cn(C)nn1 834982300 583090223 /nfs/dbraw/zinc/09/02/23/583090223.db2.gz VLAGJQVVAXOFEX-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C[C@H](O)CNN=C1C[C@H](C)O[C@@H]1C 834982409 583090226 /nfs/dbraw/zinc/09/02/26/583090226.db2.gz BKICTTYPHXDQOS-BIIVOSGPSA-N 0 0 186.255 0.510 20 30 ACEDRN CO[C@@H]1CC(N=NCCO)C12CCC2 834982799 583090244 /nfs/dbraw/zinc/09/02/44/583090244.db2.gz LDQDPWPXGLRKCI-SECBINFHSA-N 0 0 198.266 0.513 20 30 ACEDRN C#CCON=C(C)c1cnn(C)n1 834978752 583090281 /nfs/dbraw/zinc/09/02/81/583090281.db2.gz IXEMWHDQBRWBCE-UHFFFAOYSA-N 0 0 178.195 0.189 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1N=Nc1nc[nH]n1 834979255 583090378 /nfs/dbraw/zinc/09/03/78/583090378.db2.gz HTMSUGRRJQZUKZ-RITPCOANSA-N 0 0 195.226 0.770 20 30 ACEDRN CCn1cccc1C=NNC[C@@H](C)O 834982552 583090386 /nfs/dbraw/zinc/09/03/86/583090386.db2.gz FEZSETGNXGALCA-SECBINFHSA-N 0 0 195.266 0.812 20 30 ACEDRN C[C@@H]1CC(=NNCCO)[C@@H](C)O1 834983413 583090641 /nfs/dbraw/zinc/09/06/41/583090641.db2.gz XDAYTFOQESJSTE-RNFRBKRXSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@H]1CC(=NNCCO)[C@@H](C)O1 834983411 583090685 /nfs/dbraw/zinc/09/06/85/583090685.db2.gz XDAYTFOQESJSTE-NKWVEPMBSA-N 0 0 172.228 0.122 20 30 ACEDRN CCC(=NNCCO)c1ccncc1 834983580 583090720 /nfs/dbraw/zinc/09/07/20/583090720.db2.gz ZATUYGWCXPDABY-UHFFFAOYSA-N 0 0 193.250 0.778 20 30 ACEDRN C[C@H]1CC(=NNCCO)[C@H](C)O1 834983410 583090821 /nfs/dbraw/zinc/09/08/21/583090821.db2.gz XDAYTFOQESJSTE-BQBZGAKWSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1=NNCCO 834983414 583090901 /nfs/dbraw/zinc/09/09/01/583090901.db2.gz XDAYTFOQESJSTE-RQJHMYQMSA-N 0 0 172.228 0.122 20 30 ACEDRN Cc1cnc(C=NNC[C@H](C)O)s1 834983450 583090921 /nfs/dbraw/zinc/09/09/21/583090921.db2.gz XRYPYUCWOIOTHP-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1cnc(C=NNC[C@@H](C)O)s1 834983452 583091064 /nfs/dbraw/zinc/09/10/64/583091064.db2.gz XRYPYUCWOIOTHP-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN CCn1cccc1C=NNCCO 834983063 583091075 /nfs/dbraw/zinc/09/10/75/583091075.db2.gz PXJURBQLIHZTHE-UHFFFAOYSA-N 0 0 181.239 0.424 20 30 ACEDRN C#CCNN=Cc1ncc(Cl)n1C 835008567 583092685 /nfs/dbraw/zinc/09/26/85/583092685.db2.gz HYMDAVVBURSEMV-UHFFFAOYSA-N 0 0 196.641 0.630 20 30 ACEDRN C#CCNN=C(C)c1cn(C)nc1C 835008064 583092692 /nfs/dbraw/zinc/09/26/92/583092692.db2.gz RGSYLHJEEISCTG-UHFFFAOYSA-N 0 0 190.250 0.675 20 30 ACEDRN C#CCNN=C(C)CCOC 835008575 583091445 /nfs/dbraw/zinc/09/14/45/583091445.db2.gz IHLXVAWMGHZSPJ-UHFFFAOYSA-N 0 0 154.213 0.622 20 30 ACEDRN CC(=NOC(C)C)c1cnn(C)n1 835003337 583091487 /nfs/dbraw/zinc/09/14/87/583091487.db2.gz ZFGHQFDLAWEOHU-UHFFFAOYSA-N 0 0 182.227 0.964 20 30 ACEDRN CC(C)ON=Cc1cnc(N)nc1 835002796 583091489 /nfs/dbraw/zinc/09/14/89/583091489.db2.gz OLRCIEZDBDALBM-UHFFFAOYSA-N 0 0 180.211 0.818 20 30 ACEDRN CC(=NOC(C)C)c1cnnn1C 835002042 583091537 /nfs/dbraw/zinc/09/15/37/583091537.db2.gz LPOVASRSHJIXHR-UHFFFAOYSA-N 0 0 182.227 0.964 20 30 ACEDRN CC1(CN=Nc2ccncn2)COC1 835001584 583091588 /nfs/dbraw/zinc/09/15/88/583091588.db2.gz OLNGNHCMWKHLAK-UHFFFAOYSA-N 0 0 192.222 0.911 20 30 ACEDRN CC(=NOC(C)C)c1cn(C)nn1 835002473 583091657 /nfs/dbraw/zinc/09/16/57/583091657.db2.gz OLFKIMQLZZPMIC-UHFFFAOYSA-N 0 0 182.227 0.964 20 30 ACEDRN CC(C)ON=C1COCCOC1 835003101 583091684 /nfs/dbraw/zinc/09/16/84/583091684.db2.gz WIWAGNFIKBUFNS-UHFFFAOYSA-N 0 0 173.212 0.814 20 30 ACEDRN CC(C)ON=Cc1cnn(C)n1 835003319 583091715 /nfs/dbraw/zinc/09/17/15/583091715.db2.gz YNGLIBKRGUBETN-UHFFFAOYSA-N 0 0 168.200 0.574 20 30 ACEDRN C#CCNN=C1C[C@@H](C)O[C@@H]1C 835008613 583091855 /nfs/dbraw/zinc/09/18/55/583091855.db2.gz IKXOSGYSADBRAA-HTQZYQBOSA-N 0 0 166.224 0.763 20 30 ACEDRN C#CCNN=C(C)c1c[nH]nc1C 835008369 583091916 /nfs/dbraw/zinc/09/19/16/583091916.db2.gz DCAMVIVKXAPGKB-UHFFFAOYSA-N 0 0 176.223 0.665 20 30 ACEDRN CC(C)ON=C1CCN(C)C1=O 835003567 583091930 /nfs/dbraw/zinc/09/19/30/583091930.db2.gz VOHOFWBQLXDYGY-UHFFFAOYSA-N 0 0 170.212 0.630 20 30 ACEDRN C#CCNN=C1C[C@H](C)n2ccnc21 835008368 583091949 /nfs/dbraw/zinc/09/19/49/583091949.db2.gz CZLCVOHEHDAABM-QMMMGPOBSA-N 0 0 188.234 0.775 20 30 ACEDRN C#CCNN=C1C[C@@H](C)n2ccnc21 835008367 583091994 /nfs/dbraw/zinc/09/19/94/583091994.db2.gz CZLCVOHEHDAABM-MRVPVSSYSA-N 0 0 188.234 0.775 20 30 ACEDRN C#CCNN=Cc1c(Cl)cnn1C 835007776 583092046 /nfs/dbraw/zinc/09/20/46/583092046.db2.gz AORPVQVNDUPUBC-UHFFFAOYSA-N 0 0 196.641 0.630 20 30 ACEDRN C#CCNN=C1CN(C2CC2)C[C@@H]1C 835007848 583092048 /nfs/dbraw/zinc/09/20/48/583092048.db2.gz JBBGOCCILUTNAJ-VIFPVBQESA-N 0 0 191.278 0.679 20 30 ACEDRN C#CCNN=C1C[C@H](C)O[C@H]1C 835008616 583092168 /nfs/dbraw/zinc/09/21/68/583092168.db2.gz IKXOSGYSADBRAA-YUMQZZPRSA-N 0 0 166.224 0.763 20 30 ACEDRN C#CCNN=C1C[C@@H](C)O[C@H]1C 835008615 583092180 /nfs/dbraw/zinc/09/21/80/583092180.db2.gz IKXOSGYSADBRAA-SFYZADRCSA-N 0 0 166.224 0.763 20 30 ACEDRN C#CCNN=C(CC)c1ccn(C)n1 835007827 583092185 /nfs/dbraw/zinc/09/21/85/583092185.db2.gz CQYLQJQHRWPJQF-UHFFFAOYSA-N 0 0 190.250 0.757 20 30 ACEDRN C#CCNN=C(C)c1ncc[nH]1 835007764 583092244 /nfs/dbraw/zinc/09/22/44/583092244.db2.gz AAGOTTXZZFWLJH-UHFFFAOYSA-N 0 0 162.196 0.357 20 30 ACEDRN C#CCNN=C(C)c1csc(N)n1 835007571 583092287 /nfs/dbraw/zinc/09/22/87/583092287.db2.gz SELXKHRYADUDQV-UHFFFAOYSA-N 0 0 194.263 0.672 20 30 ACEDRN C#CCNN=C1C[C@H](C)O[C@@H]1C 835008614 583092329 /nfs/dbraw/zinc/09/23/29/583092329.db2.gz IKXOSGYSADBRAA-JGVFFNPUSA-N 0 0 166.224 0.763 20 30 ACEDRN C#CCNN=Cc1c(C)noc1C 835007493 583092354 /nfs/dbraw/zinc/09/23/54/583092354.db2.gz RAAYMUYIUIAVFE-UHFFFAOYSA-N 0 0 177.207 0.848 20 30 ACEDRN C#CCNN=C1CCN(OC)CC1 835007263 583092372 /nfs/dbraw/zinc/09/23/72/583092372.db2.gz RVNHQZMYQRXYPB-UHFFFAOYSA-N 0 0 181.239 0.222 20 30 ACEDRN C#CCNN=C(C)Cc1cnccn1 835008653 583092488 /nfs/dbraw/zinc/09/24/88/583092488.db2.gz JYBBYKGNXBCZED-UHFFFAOYSA-N 0 0 188.234 0.618 20 30 ACEDRN C#CCNN=C1CSC[C@H]1C 835008927 583092506 /nfs/dbraw/zinc/09/25/06/583092506.db2.gz QRZIKYZUWFMFEY-SSDOTTSWSA-N 0 0 168.265 0.948 20 30 ACEDRN C#CCNN=C(COC)C(C)C 835007975 583092510 /nfs/dbraw/zinc/09/25/10/583092510.db2.gz LZZGYGZCURRHHP-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN CC[C@](C)(C=Nn1ccnn1)OC 835011645 583092520 /nfs/dbraw/zinc/09/25/20/583092520.db2.gz ORMVZXJNKJFGKF-MRVPVSSYSA-N 0 0 182.227 0.927 20 30 ACEDRN C#CCNN=C(C)c1cnn(CC)c1 835008069 583092540 /nfs/dbraw/zinc/09/25/40/583092540.db2.gz ROIWJJZEYFFWHH-UHFFFAOYSA-N 0 0 190.250 0.850 20 30 ACEDRN C#CCNN=C(C)[C@H](C)OC 835007841 583092543 /nfs/dbraw/zinc/09/25/43/583092543.db2.gz IPYPDLSACNMZKQ-QMMMGPOBSA-N 0 0 154.213 0.620 20 30 ACEDRN C#CCNN=C(C)c1cc(C)on1 835008680 583092583 /nfs/dbraw/zinc/09/25/83/583092583.db2.gz KRPUWYDLCWBDQB-UHFFFAOYSA-N 0 0 177.207 0.930 20 30 ACEDRN C#CCNN=C(C)Cn1cccn1 835008887 583092610 /nfs/dbraw/zinc/09/26/10/583092610.db2.gz QRCKRFSEFABEFE-UHFFFAOYSA-N 0 0 176.223 0.482 20 30 ACEDRN C#CCNN=Cc1cnn(CC)c1 835008343 583092632 /nfs/dbraw/zinc/09/26/32/583092632.db2.gz YPGFWXYVFDVDDL-UHFFFAOYSA-N 0 0 176.223 0.460 20 30 ACEDRN C#CCNN=C1CC[N@@H+]2CCC[C@H]12 835008994 583092666 /nfs/dbraw/zinc/09/26/66/583092666.db2.gz SODQNCKKAMSRLW-SNVBAGLBSA-N 0 0 177.251 0.433 20 30 ACEDRN C#CCNN=C(CC)c1cn[nH]c1 835008683 583092671 /nfs/dbraw/zinc/09/26/71/583092671.db2.gz KSLHZKSYRMSARV-UHFFFAOYSA-N 0 0 176.223 0.747 20 30 ACEDRN C#CCNN=Cc1cnn(C)c1Cl 835008405 583092680 /nfs/dbraw/zinc/09/26/80/583092680.db2.gz FJHBXPZGMCGLHC-UHFFFAOYSA-N 0 0 196.641 0.630 20 30 ACEDRN C#CCNN=C(COC)C1CC1 835008038 583092701 /nfs/dbraw/zinc/09/27/01/583092701.db2.gz PYPGRHCPXCTZDQ-UHFFFAOYSA-N 0 0 166.224 0.622 20 30 ACEDRN C#CCNN=C(CCOC)COC 835008638 583092716 /nfs/dbraw/zinc/09/27/16/583092716.db2.gz JBSSPWVDNVEFGI-UHFFFAOYSA-N 0 0 184.239 0.248 20 30 ACEDRN C#CCNN=C(C)c1nccn1CC 835009229 583092728 /nfs/dbraw/zinc/09/27/28/583092728.db2.gz XSXSKGQZXJZSJQ-UHFFFAOYSA-N 0 0 190.250 0.850 20 30 ACEDRN C#CCNN=C(C)COCC 835008002 583092739 /nfs/dbraw/zinc/09/27/39/583092739.db2.gz NIZJSRLNVMKTEH-UHFFFAOYSA-N 0 0 154.213 0.622 20 30 ACEDRN C#CCNN=C(C)c1ccnn1C 835009224 583092759 /nfs/dbraw/zinc/09/27/59/583092759.db2.gz WNQQPARHMCPIFN-UHFFFAOYSA-N 0 0 176.223 0.367 20 30 ACEDRN C#CCNN=C1CC[N@H+](C)[C@H](C)C1 835008295 583092770 /nfs/dbraw/zinc/09/27/70/583092770.db2.gz UYZOUDAPEGLQPY-SECBINFHSA-N 0 0 179.267 0.679 20 30 ACEDRN C#CCNN=Cc1conc1CC 835008857 583092781 /nfs/dbraw/zinc/09/27/81/583092781.db2.gz PLCHXSLNJYPIIQ-UHFFFAOYSA-N 0 0 177.207 0.794 20 30 ACEDRN C#CCNN=C(C)c1cc(C)nn1C 835008393 583092794 /nfs/dbraw/zinc/09/27/94/583092794.db2.gz DUDVLNTUFXATPY-UHFFFAOYSA-N 0 0 190.250 0.675 20 30 ACEDRN C#CCNN=Cc1ncc(C)o1 835008967 583092842 /nfs/dbraw/zinc/09/28/42/583092842.db2.gz SCZGRMHDPQQBOW-UHFFFAOYSA-N 0 0 163.180 0.540 20 30 ACEDRN C#CCNN=C(C)[C@@H](C)OC 835007840 583092876 /nfs/dbraw/zinc/09/28/76/583092876.db2.gz IPYPDLSACNMZKQ-MRVPVSSYSA-N 0 0 154.213 0.620 20 30 ACEDRN C#CCNN=C(C)c1cc(OC)no1 835009225 583092912 /nfs/dbraw/zinc/09/29/12/583092912.db2.gz WSGUPFRXAVNGKY-UHFFFAOYSA-N 0 0 193.206 0.630 20 30 ACEDRN C#CCNN=C1CC[N@H+](C)[C@@H](C)C1 835008296 583092946 /nfs/dbraw/zinc/09/29/46/583092946.db2.gz UYZOUDAPEGLQPY-VIFPVBQESA-N 0 0 179.267 0.679 20 30 ACEDRN C#CCNN=C(C)COCCOC 835007996 583092950 /nfs/dbraw/zinc/09/29/50/583092950.db2.gz NBCWUQUJIQJOKS-UHFFFAOYSA-N 0 0 184.239 0.248 20 30 ACEDRN C#CCNN=C1CSC[C@@H]1C 835008928 583092979 /nfs/dbraw/zinc/09/29/79/583092979.db2.gz QRZIKYZUWFMFEY-ZETCQYMHSA-N 0 0 168.265 0.948 20 30 ACEDRN C#CCNN=C(C)c1nccnc1C 835008668 583092985 /nfs/dbraw/zinc/09/29/85/583092985.db2.gz KKMKYWFMMOQIGO-UHFFFAOYSA-N 0 0 188.234 0.732 20 30 ACEDRN C#CCNN=Cc1ccnn1CC 835008357 583092993 /nfs/dbraw/zinc/09/29/93/583092993.db2.gz ZJYPPCOXSGZBGW-UHFFFAOYSA-N 0 0 176.223 0.460 20 30 ACEDRN C#CCNN=Cc1ccc(COC)o1 835008017 583092994 /nfs/dbraw/zinc/09/29/94/583092994.db2.gz OKIWBXILCPSCKA-UHFFFAOYSA-N 0 0 192.218 0.983 20 30 ACEDRN C#CCNN=C(C)c1cn(C)c(C)n1 835009214 583092997 /nfs/dbraw/zinc/09/29/97/583092997.db2.gz VXFKRIDZEGYSOI-UHFFFAOYSA-N 0 0 190.250 0.675 20 30 ACEDRN C#CCNN=C1CC[N@@H+]2CCC[C@@H]12 835008992 583093004 /nfs/dbraw/zinc/09/30/04/583093004.db2.gz SODQNCKKAMSRLW-JTQLQIEISA-N 0 0 177.251 0.433 20 30 ACEDRN C=CCON=Cc1c(C)nn(C)c1N 835014949 583094359 /nfs/dbraw/zinc/09/43/59/583094359.db2.gz NREOMRXUUJJWTR-UHFFFAOYSA-N 0 0 194.238 0.847 20 30 ACEDRN CCC[C@@H](C=Nn1ccnn1)OC 835010871 583093230 /nfs/dbraw/zinc/09/32/30/583093230.db2.gz IMAVRASKMKOLMQ-QMMMGPOBSA-N 0 0 182.227 0.927 20 30 ACEDRN CCC[C@H](C=Nn1ccnn1)OC 835010870 583093365 /nfs/dbraw/zinc/09/33/65/583093365.db2.gz IMAVRASKMKOLMQ-MRVPVSSYSA-N 0 0 182.227 0.927 20 30 ACEDRN CC1(C=Nn2ccnn2)COC1 835011076 583093388 /nfs/dbraw/zinc/09/33/88/583093388.db2.gz JPRICNAYVUTPIB-UHFFFAOYSA-N 0 0 166.184 0.149 20 30 ACEDRN CSCCC=Nn1ccnn1 835012342 583093200 /nfs/dbraw/zinc/09/32/00/583093200.db2.gz WNLQNYCWTDDKIC-UHFFFAOYSA-N 0 0 170.241 0.865 20 30 ACEDRN COCC(C)(C)C=Nn1ccnn1 835012122 583093498 /nfs/dbraw/zinc/09/34/98/583093498.db2.gz UHNVGAKKUTZZTQ-UHFFFAOYSA-N 0 0 182.227 0.785 20 30 ACEDRN CC[C@@](C)(C=Nn1ccnn1)OC 835011647 583093587 /nfs/dbraw/zinc/09/35/87/583093587.db2.gz ORMVZXJNKJFGKF-QMMMGPOBSA-N 0 0 182.227 0.927 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCCC 835079042 583094850 /nfs/dbraw/zinc/09/48/50/583094850.db2.gz JMFGGPBPVHPMIB-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCOC(=O)[C@H](C)OCC#C 835078560 583094857 /nfs/dbraw/zinc/09/48/57/583094857.db2.gz NWFKBCWKSZZIQJ-QMMMGPOBSA-N 0 0 166.176 0.201 20 30 ACEDRN COC(C)(C)CC=Nn1ccnn1 835012195 583093765 /nfs/dbraw/zinc/09/37/65/583093765.db2.gz UNBXLDNDUFCMCG-UHFFFAOYSA-N 0 0 182.227 0.927 20 30 ACEDRN C=CCON=Cc1cnn(C)c1 835015633 583094028 /nfs/dbraw/zinc/09/40/28/583094028.db2.gz LYBXDFQXTHXMRJ-UHFFFAOYSA-N 0 0 165.196 0.957 20 30 ACEDRN C=CCON=C(C)c1cnnn1C 835015011 583094035 /nfs/dbraw/zinc/09/40/35/583094035.db2.gz OGAXUOPOPDWZDR-UHFFFAOYSA-N 0 0 180.211 0.742 20 30 ACEDRN C=CCON=C1CCNC(=O)CC1 835014495 583094127 /nfs/dbraw/zinc/09/41/27/583094127.db2.gz HXUAYQRRMLXCCG-UHFFFAOYSA-N 0 0 182.223 0.845 20 30 ACEDRN C=CCON=Cc1ccnn1C 835015692 583094132 /nfs/dbraw/zinc/09/41/32/583094132.db2.gz MUKRNRZGMMBNQF-UHFFFAOYSA-N 0 0 165.196 0.957 20 30 ACEDRN C=CCONc1cc(O)c[nH]1 835016569 583094185 /nfs/dbraw/zinc/09/41/85/583094185.db2.gz XBNJOTGEBUDVOP-UHFFFAOYSA-N 0 0 154.169 0.548 20 30 ACEDRN C=CCON=Cc1cnn(C)n1 835015122 583094326 /nfs/dbraw/zinc/09/43/26/583094326.db2.gz PJIJTVWTRSRATA-UHFFFAOYSA-N 0 0 166.184 0.352 20 30 ACEDRN C=CCON=C1COCCOC1 835016014 583094382 /nfs/dbraw/zinc/09/43/82/583094382.db2.gz UZPVVWZCZKPUCI-UHFFFAOYSA-N 0 0 171.196 0.592 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCCOC 835078671 583094626 /nfs/dbraw/zinc/09/46/26/583094626.db2.gz WHMSVDNVOGKCGU-MRVPVSSYSA-N 0 0 186.207 0.214 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCCOC 835078672 583094760 /nfs/dbraw/zinc/09/47/60/583094760.db2.gz WHMSVDNVOGKCGU-QMMMGPOBSA-N 0 0 186.207 0.214 20 30 ACEDRN C#CCOC(=O)c1cnn(C)c1Cl 835079020 583094789 /nfs/dbraw/zinc/09/47/89/583094789.db2.gz VMRLQTRBIPUKPO-UHFFFAOYSA-N 0 0 198.609 0.864 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC=C 835081964 583094941 /nfs/dbraw/zinc/09/49/41/583094941.db2.gz NTYCMCXQHUFCDL-QMMMGPOBSA-N 0 0 168.192 0.754 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCC=C 835081961 583094959 /nfs/dbraw/zinc/09/49/59/583094959.db2.gz NTYCMCXQHUFCDL-MRVPVSSYSA-N 0 0 168.192 0.754 20 30 ACEDRN C#CCOC(=O)[C@H]1CC1(F)F 835078678 583094976 /nfs/dbraw/zinc/09/49/76/583094976.db2.gz QFSKFXXFVDCYLQ-RXMQYKEDSA-N 0 0 160.119 0.818 20 30 ACEDRN C#CCOC(=O)c1cc2n(n1)CCC2 835078900 583095013 /nfs/dbraw/zinc/09/50/13/583095013.db2.gz SBHNLHHSYBBGSB-UHFFFAOYSA-N 0 0 190.202 0.619 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCCC 835079043 583095063 /nfs/dbraw/zinc/09/50/63/583095063.db2.gz JMFGGPBPVHPMIB-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCOC(=O)[C@@H]1CC1(F)F 835078679 583095084 /nfs/dbraw/zinc/09/50/84/583095084.db2.gz QFSKFXXFVDCYLQ-YFKPBYRVSA-N 0 0 160.119 0.818 20 30 ACEDRN C#CCOC(=O)[C@@H](C)OCC#C 835078559 583095103 /nfs/dbraw/zinc/09/51/03/583095103.db2.gz NWFKBCWKSZZIQJ-MRVPVSSYSA-N 0 0 166.176 0.201 20 30 ACEDRN C=CC(C)(C)C(=O)OCC(=O)OC 835091285 583095502 /nfs/dbraw/zinc/09/55/02/583095502.db2.gz KOVYEWNVYBFCSQ-UHFFFAOYSA-N 0 0 186.207 0.915 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCC1CC1 835084728 583095515 /nfs/dbraw/zinc/09/55/15/583095515.db2.gz POFYNRYHANZSLF-MRVPVSSYSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC1CC1 835084730 583095735 /nfs/dbraw/zinc/09/57/35/583095735.db2.gz POFYNRYHANZSLF-QMMMGPOBSA-N 0 0 182.219 0.978 20 30 ACEDRN C=CC(C)(C)C(=O)OCC(=O)N(C)C 835105927 583096044 /nfs/dbraw/zinc/09/60/44/583096044.db2.gz QMFDXHXXOJJDST-UHFFFAOYSA-N 0 0 199.250 0.830 20 30 ACEDRN C#CCO[C@H](C)C(=O)OC(C)C 835101683 583096065 /nfs/dbraw/zinc/09/60/65/583096065.db2.gz SYWZDISBXMBMDY-MRVPVSSYSA-N 0 0 170.208 0.976 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OC(C)C 835101685 583096132 /nfs/dbraw/zinc/09/61/32/583096132.db2.gz SYWZDISBXMBMDY-QMMMGPOBSA-N 0 0 170.208 0.976 20 30 ACEDRN C#CCO[C@H](C)C(=O)O[C@@H](C)CC#N 835162993 583096563 /nfs/dbraw/zinc/09/65/63/583096563.db2.gz XBVJEDUWBXHMNR-DTWKUNHWSA-N 0 0 195.218 0.870 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCCCF 835178928 583096611 /nfs/dbraw/zinc/09/66/11/583096611.db2.gz XLGIUQJJUSAABN-QMMMGPOBSA-N 0 0 188.198 0.928 20 30 ACEDRN C#CCO[C@H](C)C(=O)O[C@H](C)CC#N 835162996 583096712 /nfs/dbraw/zinc/09/67/12/583096712.db2.gz XBVJEDUWBXHMNR-RKDXNWHRSA-N 0 0 195.218 0.870 20 30 ACEDRN C=CC(C)(C)C(=O)O[C@H](C)C(N)=O 835148887 583096785 /nfs/dbraw/zinc/09/67/85/583096785.db2.gz ZBAPRTKMRSQBFX-ZCFIWIBFSA-N 0 0 185.223 0.616 20 30 ACEDRN C=CC(C)(C)C(=O)O[C@@H](C)C(N)=O 835148879 583096801 /nfs/dbraw/zinc/09/68/01/583096801.db2.gz ZBAPRTKMRSQBFX-LURJTMIESA-N 0 0 185.223 0.616 20 30 ACEDRN C#CCO[C@@H](C)C(=O)O[C@@H](C)CC#N 835162995 583096804 /nfs/dbraw/zinc/09/68/04/583096804.db2.gz XBVJEDUWBXHMNR-IUCAKERBSA-N 0 0 195.218 0.870 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCCF 835175559 583096806 /nfs/dbraw/zinc/09/68/06/583096806.db2.gz XKRNWJLZYUSEFR-SSDOTTSWSA-N 0 0 174.171 0.537 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCCF 835175561 583096815 /nfs/dbraw/zinc/09/68/15/583096815.db2.gz XKRNWJLZYUSEFR-ZETCQYMHSA-N 0 0 174.171 0.537 20 30 ACEDRN C#CCO[C@@H](C)C(=O)O[C@H](C)CC#N 835162990 583096843 /nfs/dbraw/zinc/09/68/43/583096843.db2.gz XBVJEDUWBXHMNR-BDAKNGLRSA-N 0 0 195.218 0.870 20 30 ACEDRN C=CC(C)(C)C(=O)OCC(=O)NC 835129259 583096903 /nfs/dbraw/zinc/09/69/03/583096903.db2.gz JGEZEVCJORSNPU-UHFFFAOYSA-N 0 0 185.223 0.488 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCCCF 835178927 583096907 /nfs/dbraw/zinc/09/69/07/583096907.db2.gz XLGIUQJJUSAABN-MRVPVSSYSA-N 0 0 188.198 0.928 20 30 ACEDRN C#C[C@@H](C)OC(=O)c1ccn(C)n1 835178838 583096952 /nfs/dbraw/zinc/09/69/52/583096952.db2.gz PAZNNDXXNDSXCB-SSDOTTSWSA-N 0 0 178.191 0.599 20 30 ACEDRN C#C[C@H](C)OC(=O)c1ccn(C)n1 835178839 583096955 /nfs/dbraw/zinc/09/69/55/583096955.db2.gz PAZNNDXXNDSXCB-ZETCQYMHSA-N 0 0 178.191 0.599 20 30 ACEDRN C=CC(C)(C)C(=O)OCCC(=O)NC 835201372 583097163 /nfs/dbraw/zinc/09/71/63/583097163.db2.gz SMHKLOXRHKYBML-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)OCC(C)=O 835231295 583097761 /nfs/dbraw/zinc/09/77/61/583097761.db2.gz LESDEQOTRGENDT-BDAKNGLRSA-N 0 0 198.218 0.710 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC#CC 835270732 583098179 /nfs/dbraw/zinc/09/81/79/583098179.db2.gz WODDQQLUQHVCNN-VIFPVBQESA-N 0 0 180.203 0.591 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCC#CC 835270730 583098205 /nfs/dbraw/zinc/09/82/05/583098205.db2.gz WODDQQLUQHVCNN-SECBINFHSA-N 0 0 180.203 0.591 20 30 ACEDRN C#CCN(C)C(=O)C1(F)CCOCC1 867727874 583098713 /nfs/dbraw/zinc/09/87/13/583098713.db2.gz OXVNOOGYEJVJSZ-UHFFFAOYSA-N 0 0 199.225 0.597 20 30 ACEDRN C=CC(C)(C)C(=O)O[C@H]1CCNC1=O 835433028 583098758 /nfs/dbraw/zinc/09/87/58/583098758.db2.gz HTFMVACWEOJLHR-ZETCQYMHSA-N 0 0 197.234 0.630 20 30 ACEDRN C#CCSCCOC(C)=O 835440509 583098824 /nfs/dbraw/zinc/09/88/24/583098824.db2.gz OFLLRCXBFLRIBN-UHFFFAOYSA-N 0 0 158.222 0.916 20 30 ACEDRN C=CC(C)(C)C(=O)OCC(=O)NCC 835470952 583099542 /nfs/dbraw/zinc/09/95/42/583099542.db2.gz IAWLNZGCTPVRER-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CC(C)(C)COC(=O)CNC(C)=O 835723482 583099808 /nfs/dbraw/zinc/09/98/08/583099808.db2.gz YNFXMXBIQYVZFJ-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCCC(=O)OC1CN(C(C)=O)C1 836038025 583100620 /nfs/dbraw/zinc/10/06/20/583100620.db2.gz OOOGXPAJDSRFPU-UHFFFAOYSA-N 0 0 197.234 0.727 20 30 ACEDRN C#CCNC(=O)N[C@@H](CC)C(F)F 836189361 583101247 /nfs/dbraw/zinc/10/12/47/583101247.db2.gz MQWNVZIUWSORHD-LURJTMIESA-N 0 0 190.193 0.963 20 30 ACEDRN C#CCNC(=O)NC/C=C/CC 836189448 583101251 /nfs/dbraw/zinc/10/12/51/583101251.db2.gz NMLPVKIMYAKAOO-AATRIKPKSA-N 0 0 166.224 0.885 20 30 ACEDRN C#C[C@H](C)NC(=O)NOC1CCC1 836406545 583101329 /nfs/dbraw/zinc/10/13/29/583101329.db2.gz KFJTWSQBVABWEZ-ZETCQYMHSA-N 0 0 182.223 0.791 20 30 ACEDRN C#CCNC(=O)NC[C@@H](OC)C1CC1 836189364 583101332 /nfs/dbraw/zinc/10/13/32/583101332.db2.gz MUEACGXAXPWFDJ-SECBINFHSA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCNC(=O)NC[C@@](C)(CC)OC 836190198 583101340 /nfs/dbraw/zinc/10/13/40/583101340.db2.gz ZUMVLRTVWFQSRG-SNVBAGLBSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)NCC(C)(F)F 836190190 583101344 /nfs/dbraw/zinc/10/13/44/583101344.db2.gz YVMGYSJYVWUTKM-UHFFFAOYSA-N 0 0 176.166 0.574 20 30 ACEDRN C#CCNC(=O)NCCC(=C)C 836188770 583101387 /nfs/dbraw/zinc/10/13/87/583101387.db2.gz CYNRESIXLSVXGH-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN C#CCNC(=O)NCC(=C)CC 836190040 583101400 /nfs/dbraw/zinc/10/14/00/583101400.db2.gz WRIMZSYYVBSQJX-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN C#CCCNC(=O)NOC1CCC1 836302121 583101409 /nfs/dbraw/zinc/10/14/09/583101409.db2.gz VFUBGQLESGGPHH-UHFFFAOYSA-N 0 0 182.223 0.793 20 30 ACEDRN C#CCNC(=O)NCCC(C)(F)F 836190119 583101420 /nfs/dbraw/zinc/10/14/20/583101420.db2.gz XQGCEPLPVAPEKS-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCC[C@H]1OC 836189181 583101560 /nfs/dbraw/zinc/10/15/60/583101560.db2.gz JIBREWPSZLPREC-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCCNC(=O)NOC(C)C 836300538 583101569 /nfs/dbraw/zinc/10/15/69/583101569.db2.gz CPEJJLSDYQOYDD-UHFFFAOYSA-N 0 0 170.212 0.649 20 30 ACEDRN C#CCNC(=O)NC[C@](C)(CC)OC 836190197 583101627 /nfs/dbraw/zinc/10/16/27/583101627.db2.gz ZUMVLRTVWFQSRG-JTQLQIEISA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)NC[C@@H](CCC)OC 836189001 583101641 /nfs/dbraw/zinc/10/16/41/583101641.db2.gz GHYGIJMVJRGZOW-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1C[C@H]1CC 836189959 583101699 /nfs/dbraw/zinc/10/16/99/583101699.db2.gz VXIXMPJZNLJFOD-BDAKNGLRSA-N 0 0 180.251 0.965 20 30 ACEDRN C#CCNC(=O)NC[C@H](OC)C1CC1 836189365 583101731 /nfs/dbraw/zinc/10/17/31/583101731.db2.gz MUEACGXAXPWFDJ-VIFPVBQESA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCO[C@H]1C=C 836189668 583101756 /nfs/dbraw/zinc/10/17/56/583101756.db2.gz QZPMOXZETPUULC-BDAKNGLRSA-N 0 0 194.234 0.262 20 30 ACEDRN C#CCNC(=O)N[C@H](CC)C(F)F 836189362 583101784 /nfs/dbraw/zinc/10/17/84/583101784.db2.gz MQWNVZIUWSORHD-ZCFIWIBFSA-N 0 0 190.193 0.963 20 30 ACEDRN C#CCNC(=O)NC/C=C\CC 836189450 583101787 /nfs/dbraw/zinc/10/17/87/583101787.db2.gz NMLPVKIMYAKAOO-WAYWQWQTSA-N 0 0 166.224 0.885 20 30 ACEDRN C=CCNC(=O)NC(CF)CF 836183865 583101843 /nfs/dbraw/zinc/10/18/43/583101843.db2.gz CHQJXNGQKZGYLH-UHFFFAOYSA-N 0 0 178.182 0.779 20 30 ACEDRN C#CCNC(=O)NC[C@H](CCC)OC 836189007 583101847 /nfs/dbraw/zinc/10/18/47/583101847.db2.gz GHYGIJMVJRGZOW-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCCNC(=O)NCC(C)(F)F 836300758 583101853 /nfs/dbraw/zinc/10/18/53/583101853.db2.gz GEXZZRVEPXBVDQ-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN CC#CCNC(=O)NC(CF)CF 836378186 583102083 /nfs/dbraw/zinc/10/20/83/583102083.db2.gz ZFYODOPFQUUZME-UHFFFAOYSA-N 0 0 190.193 0.617 20 30 ACEDRN C#CCNC(=O)Nc1nc(CC)no1 836672800 583102177 /nfs/dbraw/zinc/10/21/77/583102177.db2.gz TYXFDRYSAMUGQY-UHFFFAOYSA-N 0 0 194.194 0.387 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1nc(C)no1 836492901 583102180 /nfs/dbraw/zinc/10/21/80/583102180.db2.gz GLKZVQZWJSEMBB-YFKPBYRVSA-N 0 0 194.194 0.521 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOC1CCC1 836406542 583102224 /nfs/dbraw/zinc/10/22/24/583102224.db2.gz KFJTWSQBVABWEZ-SSDOTTSWSA-N 0 0 182.223 0.791 20 30 ACEDRN C#C[C@H](C)NC(=O)NOC(C)C 836407594 583102259 /nfs/dbraw/zinc/10/22/59/583102259.db2.gz PNJPOHBUPORDHY-ZETCQYMHSA-N 0 0 170.212 0.647 20 30 ACEDRN CC#CCNC(=O)NOC(C)C 836377448 583102262 /nfs/dbraw/zinc/10/22/62/583102262.db2.gz OTOMYYYWWYHEKB-UHFFFAOYSA-N 0 0 170.212 0.649 20 30 ACEDRN C=C(CO)C(=O)NC/C=C/CC 836813238 583102982 /nfs/dbraw/zinc/10/29/82/583102982.db2.gz WBAAIUPYUIXMDZ-SNAWJCMRSA-N 0 0 169.224 0.617 20 30 ACEDRN C=C(CC)CNC(=O)C1=COCCO1 837101047 583106071 /nfs/dbraw/zinc/10/60/71/583106071.db2.gz NLOIWLPILRVMDH-UHFFFAOYSA-N 0 0 197.234 0.957 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC(C)(F)F 836405479 583102443 /nfs/dbraw/zinc/10/24/43/583102443.db2.gz BEYDRXQNTLQXCE-LURJTMIESA-N 0 0 190.193 0.963 20 30 ACEDRN C#C[C@H](C)NC(=O)NC(CF)CF 836407700 583102447 /nfs/dbraw/zinc/10/24/47/583102447.db2.gz REMKIZKDVPLENA-LURJTMIESA-N 0 0 190.193 0.615 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOC(C)C 836407592 583102474 /nfs/dbraw/zinc/10/24/74/583102474.db2.gz PNJPOHBUPORDHY-SSDOTTSWSA-N 0 0 170.212 0.647 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC(C)(F)F 836405480 583102505 /nfs/dbraw/zinc/10/25/05/583102505.db2.gz BEYDRXQNTLQXCE-ZCFIWIBFSA-N 0 0 190.193 0.963 20 30 ACEDRN C=C(CC)CNC(=O)NOC 836654646 583102520 /nfs/dbraw/zinc/10/25/20/583102520.db2.gz UDYYFITUAQTCIA-UHFFFAOYSA-N 0 0 158.201 0.813 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1nc(C)no1 836492879 583102526 /nfs/dbraw/zinc/10/25/26/583102526.db2.gz GLKZVQZWJSEMBB-RXMQYKEDSA-N 0 0 194.194 0.521 20 30 ACEDRN C#CCCNC(=O)Nc1nc(C)no1 836492953 583102566 /nfs/dbraw/zinc/10/25/66/583102566.db2.gz HFUALTVAEOOOJG-UHFFFAOYSA-N 0 0 194.194 0.523 20 30 ACEDRN CC#CCNC(=O)NOC1CCC1 836376620 583102580 /nfs/dbraw/zinc/10/25/80/583102580.db2.gz GPSJFWOKGCLJIG-UHFFFAOYSA-N 0 0 182.223 0.793 20 30 ACEDRN C#CCNC(=O)Nc1nc(C)no1 836493893 583102626 /nfs/dbraw/zinc/10/26/26/583102626.db2.gz NYYKIGNHMYDQBD-UHFFFAOYSA-N 0 0 180.167 0.133 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC(CF)CF 836407701 583102636 /nfs/dbraw/zinc/10/26/36/583102636.db2.gz REMKIZKDVPLENA-ZCFIWIBFSA-N 0 0 190.193 0.615 20 30 ACEDRN C=CCCC(=O)NOC(C)(C)CO 836804031 583102780 /nfs/dbraw/zinc/10/27/80/583102780.db2.gz QYNUPWMXFISEGX-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=C(CO)C(=O)NC/C=C\CC 836813237 583102832 /nfs/dbraw/zinc/10/28/32/583102832.db2.gz WBAAIUPYUIXMDZ-PLNGDYQASA-N 0 0 169.224 0.617 20 30 ACEDRN C#CCN(C(=O)/C=C/COC)C1CC1 836805945 583103105 /nfs/dbraw/zinc/10/31/05/583103105.db2.gz KMOVPSCDMMOORQ-SNAWJCMRSA-N 0 0 193.246 0.813 20 30 ACEDRN C#CCN(C(=O)/C=C\COC)C1CC1 836805941 583103128 /nfs/dbraw/zinc/10/31/28/583103128.db2.gz KMOVPSCDMMOORQ-PLNGDYQASA-N 0 0 193.246 0.813 20 30 ACEDRN CC#CC(=O)NC[C@](C)(CC)OC 836823749 583103453 /nfs/dbraw/zinc/10/34/53/583103453.db2.gz OEZJMTXJSGXLMP-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN C=CC(C)(C)CNC(=O)C(=C)CO 836827988 583103810 /nfs/dbraw/zinc/10/38/10/583103810.db2.gz HPMUKGWORUUNIN-UHFFFAOYSA-N 0 0 183.251 0.863 20 30 ACEDRN C=C(CO)C(=O)NC[C@@H]1C[C@H]1CC 836828428 583103899 /nfs/dbraw/zinc/10/38/99/583103899.db2.gz CTTSRTNVGAVCLM-BDAKNGLRSA-N 0 0 183.251 0.697 20 30 ACEDRN C=C(C)CCNC(=O)CC1OCCO1 836824906 583103971 /nfs/dbraw/zinc/10/39/71/583103971.db2.gz PGVQAHRIJMNWKZ-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(CC)OC 836823750 583103984 /nfs/dbraw/zinc/10/39/84/583103984.db2.gz OEZJMTXJSGXLMP-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C(=O)OC(C)C 837027253 583104181 /nfs/dbraw/zinc/10/41/81/583104181.db2.gz KEBYCRLKSFQHHI-QMMMGPOBSA-N 0 0 197.234 0.466 20 30 ACEDRN C=CCONC(=O)[C@H]1C[C@@H]1C 837043560 583104203 /nfs/dbraw/zinc/10/42/03/583104203.db2.gz MWCKKIMELGNOEL-BQBZGAKWSA-N 0 0 155.197 0.876 20 30 ACEDRN C#CC(=O)N(C)[C@@H](CO)CC(C)(C)C 836970808 583104225 /nfs/dbraw/zinc/10/42/25/583104225.db2.gz UMUYRUZSEBLHSC-SECBINFHSA-N 0 0 197.278 0.875 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1NC(=O)C#CC 836879340 583104246 /nfs/dbraw/zinc/10/42/46/583104246.db2.gz LFGYROFMCLJJJA-ZJUUUORDSA-N 0 0 193.246 0.860 20 30 ACEDRN C=CCONC(=O)CCn1cccn1 837043981 583104283 /nfs/dbraw/zinc/10/42/83/583104283.db2.gz UHOAHBVFEZJFDL-UHFFFAOYSA-N 0 0 195.222 0.507 20 30 ACEDRN C=CCONC(=O)[C@H]1C[C@H]1C 837043570 583104318 /nfs/dbraw/zinc/10/43/18/583104318.db2.gz MWCKKIMELGNOEL-RQJHMYQMSA-N 0 0 155.197 0.876 20 30 ACEDRN C=CCO[N-]C(=O)C[NH+](CC)CC 837043862 583104332 /nfs/dbraw/zinc/10/43/32/583104332.db2.gz HCAXHKCKFRFPDO-UHFFFAOYSA-N 0 0 186.255 0.562 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@H](OC)C1CC1 837015997 583104393 /nfs/dbraw/zinc/10/43/93/583104393.db2.gz VQGUAQHBULJTTI-KCJUWKMLSA-N 0 0 195.262 0.939 20 30 ACEDRN C=CCONC(=O)[C@@H]1C[C@@H]1C 837043566 583104491 /nfs/dbraw/zinc/10/44/91/583104491.db2.gz MWCKKIMELGNOEL-NKWVEPMBSA-N 0 0 155.197 0.876 20 30 ACEDRN C=CCONC(=O)C[C@H](C)OC 837046461 583104553 /nfs/dbraw/zinc/10/45/53/583104553.db2.gz JLEQIZJFHPSNLH-ZETCQYMHSA-N 0 0 173.212 0.645 20 30 ACEDRN C=CCCCC(=O)N[C@@H]1COC[C@H]1O 836971522 583104590 /nfs/dbraw/zinc/10/45/90/583104590.db2.gz AMOYXZXIQGQZII-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@@H](OC)C1CC1 837016000 583104598 /nfs/dbraw/zinc/10/45/98/583104598.db2.gz VQGUAQHBULJTTI-LDYMZIIASA-N 0 0 195.262 0.939 20 30 ACEDRN C=C(CO)C(=O)NC[C@@H]1C[C@H]1C(C)C 836914534 583104624 /nfs/dbraw/zinc/10/46/24/583104624.db2.gz CBOYYPMHBLFCIE-UWVGGRQHSA-N 0 0 197.278 0.943 20 30 ACEDRN CC#CC(=O)N[C@@H](C)[C@@H](OC)C1CC1 837015811 583104629 /nfs/dbraw/zinc/10/46/29/583104629.db2.gz VQGUAQHBULJTTI-GZMMTYOYSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CC(=O)N[C@@H](C)[C@H](OC)C1CC1 837015999 583104703 /nfs/dbraw/zinc/10/47/03/583104703.db2.gz VQGUAQHBULJTTI-KWQFWETISA-N 0 0 195.262 0.939 20 30 ACEDRN C=CCONC(=O)[C@@H]1C[C@H]1C 837043568 583104709 /nfs/dbraw/zinc/10/47/09/583104709.db2.gz MWCKKIMELGNOEL-RNFRBKRXSA-N 0 0 155.197 0.876 20 30 ACEDRN C#CC(=O)N(C)[C@H](CO)CC(C)(C)C 836970809 583104739 /nfs/dbraw/zinc/10/47/39/583104739.db2.gz UMUYRUZSEBLHSC-VIFPVBQESA-N 0 0 197.278 0.875 20 30 ACEDRN C=CCONC(=O)c1c[nH]nc1CC 837044512 583104762 /nfs/dbraw/zinc/10/47/62/583104762.db2.gz OGHIIWJDTALVFQ-UHFFFAOYSA-N 0 0 195.222 0.820 20 30 ACEDRN C=CCONC(=O)c1cc(CC)n[nH]1 837043844 583104775 /nfs/dbraw/zinc/10/47/75/583104775.db2.gz GXZFKUCWRHAMQV-UHFFFAOYSA-N 0 0 195.222 0.820 20 30 ACEDRN C=CCONC(=O)C[C@@H](C)OC 837046460 583104926 /nfs/dbraw/zinc/10/49/26/583104926.db2.gz JLEQIZJFHPSNLH-SSDOTTSWSA-N 0 0 173.212 0.645 20 30 ACEDRN C=CCONC(=O)C[C@@H]1CCCO1 837044770 583104993 /nfs/dbraw/zinc/10/49/93/583104993.db2.gz SLVRHSMZIVGEDX-QMMMGPOBSA-N 0 0 185.223 0.789 20 30 ACEDRN C=CCO[N-]C(=O)C[N@@H+](C)CCC 837046858 583105017 /nfs/dbraw/zinc/10/50/17/583105017.db2.gz QUSRYEUDCVHAQH-UHFFFAOYSA-N 0 0 186.255 0.562 20 30 ACEDRN C=CCO[N-]C(=O)[C@H]1CCC[N@H+]1C 837047242 583105203 /nfs/dbraw/zinc/10/52/03/583105203.db2.gz ZLRWFEFWMDCFEW-MRVPVSSYSA-N 0 0 184.239 0.314 20 30 ACEDRN C=CCO[N-]C(=O)C[N@@H+](CC)C1CC1 837047963 583105233 /nfs/dbraw/zinc/10/52/33/583105233.db2.gz OCIFHYNKFUXNQI-UHFFFAOYSA-N 0 0 198.266 0.705 20 30 ACEDRN C=CCONC(=O)C[C@H](O)CCC 837047596 583105322 /nfs/dbraw/zinc/10/53/22/583105322.db2.gz KDPMZOGPUPDWPO-MRVPVSSYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=CCONC(=O)C[C@](C)(O)C1CC1 837047974 583105332 /nfs/dbraw/zinc/10/53/32/583105332.db2.gz ONNOXZZYEGAMMZ-JTQLQIEISA-N 0 0 199.250 0.771 20 30 ACEDRN C=CCONC(=O)C1=COCC1 837047192 583105355 /nfs/dbraw/zinc/10/53/55/583105355.db2.gz YCVDFMQUEAWFAA-UHFFFAOYSA-N 0 0 169.180 0.524 20 30 ACEDRN C=CCONC(=O)[C@@H]1CCCOC1 837046050 583105378 /nfs/dbraw/zinc/10/53/78/583105378.db2.gz DMHYYHRMUNYRQB-MRVPVSSYSA-N 0 0 185.223 0.647 20 30 ACEDRN C=CCONC(=O)C[C@@H](O)CCC 837047599 583105436 /nfs/dbraw/zinc/10/54/36/583105436.db2.gz KDPMZOGPUPDWPO-QMMMGPOBSA-N 0 0 187.239 0.771 20 30 ACEDRN C=CCO[N-]C(=O)[C@H]1CCCC[N@H+]1C 837046014 583105459 /nfs/dbraw/zinc/10/54/59/583105459.db2.gz DGJRSZLFPOSMJU-SECBINFHSA-N 0 0 198.266 0.705 20 30 ACEDRN C=CCO[N-]C(=O)[C@@H]1CCC[N@H+]1C 837047244 583105548 /nfs/dbraw/zinc/10/55/48/583105548.db2.gz ZLRWFEFWMDCFEW-QMMMGPOBSA-N 0 0 184.239 0.314 20 30 ACEDRN C=CCONC(=O)[C@H]1C[C@H]1C(=O)OC 837046454 583105590 /nfs/dbraw/zinc/10/55/90/583105590.db2.gz JHSPHPBQCQIVQC-NKWVEPMBSA-N 0 0 199.206 0.029 20 30 ACEDRN C=CCONC(=O)C[C@@](C)(O)C1CC1 837047975 583105604 /nfs/dbraw/zinc/10/56/04/583105604.db2.gz ONNOXZZYEGAMMZ-SNVBAGLBSA-N 0 0 199.250 0.771 20 30 ACEDRN C=CCONC(=O)CCCOC 837044736 583105504 /nfs/dbraw/zinc/10/55/04/583105504.db2.gz RWJMHQKSDWGPJO-UHFFFAOYSA-N 0 0 173.212 0.647 20 30 ACEDRN C=CCONC(=O)[C@H]1CCCOC1 837046051 583105652 /nfs/dbraw/zinc/10/56/52/583105652.db2.gz DMHYYHRMUNYRQB-QMMMGPOBSA-N 0 0 185.223 0.647 20 30 ACEDRN C=CCONC(=O)C1=COCCC1 837046437 583105656 /nfs/dbraw/zinc/10/56/56/583105656.db2.gz IYGDWHVOVHJUFN-UHFFFAOYSA-N 0 0 183.207 0.915 20 30 ACEDRN C=CCONC(=O)C[C@H]1CCCO1 837044767 583105698 /nfs/dbraw/zinc/10/56/98/583105698.db2.gz SLVRHSMZIVGEDX-MRVPVSSYSA-N 0 0 185.223 0.789 20 30 ACEDRN C=CCO[N-]C(=O)C[N@@H+](C)C(C)C 837046394 583105713 /nfs/dbraw/zinc/10/57/13/583105713.db2.gz HUEKJPSRKGCJMQ-UHFFFAOYSA-N 0 0 186.255 0.560 20 30 ACEDRN C#CCOCCC(=O)NOCC=C 837045829 583105723 /nfs/dbraw/zinc/10/57/23/583105723.db2.gz BHSLIZVXTAWRQI-UHFFFAOYSA-N 0 0 183.207 0.260 20 30 ACEDRN C=C(CC)CNC(=O)CC1OCCO1 837099381 583105909 /nfs/dbraw/zinc/10/59/09/583105909.db2.gz RPICYWCLVNFOTP-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN C=CCONC(=O)C[C@H](C)COC 837048687 583105995 /nfs/dbraw/zinc/10/59/95/583105995.db2.gz WCFZDFHUEKCTFM-QMMMGPOBSA-N 0 0 187.239 0.893 20 30 ACEDRN C=CCONC(=O)C1=CCCCO1 837048344 583106006 /nfs/dbraw/zinc/10/60/06/583106006.db2.gz QINQKXKZPLJBHP-UHFFFAOYSA-N 0 0 183.207 0.915 20 30 ACEDRN C=CCONC(=O)CC1(O)CCCC1 837048434 583106141 /nfs/dbraw/zinc/10/61/41/583106141.db2.gz RVTMBZNUYMMHSY-UHFFFAOYSA-N 0 0 199.250 0.915 20 30 ACEDRN C=CCONC(=O)CC1(O)CCC1 837049579 583106304 /nfs/dbraw/zinc/10/63/04/583106304.db2.gz KHVVISNWESCCQS-UHFFFAOYSA-N 0 0 185.223 0.525 20 30 ACEDRN C=CCO[N-]C(=O)C1([NH+](C)C)CCC1 837048711 583106310 /nfs/dbraw/zinc/10/63/10/583106310.db2.gz XAWDMNIBUAIGEH-UHFFFAOYSA-N 0 0 198.266 0.705 20 30 ACEDRN C=CCONC(=O)C[C@@H](C)COC 837048685 583106423 /nfs/dbraw/zinc/10/64/23/583106423.db2.gz WCFZDFHUEKCTFM-MRVPVSSYSA-N 0 0 187.239 0.893 20 30 ACEDRN C=CCO[N-]C(=O)[C@H](CC)[NH+](C)C 837048318 583106512 /nfs/dbraw/zinc/10/65/12/583106512.db2.gz RJGXJEOMMVXBIG-QMMMGPOBSA-N 0 0 186.255 0.560 20 30 ACEDRN C=CCONC(=O)CCC(C)(C)O 837049099 583106544 /nfs/dbraw/zinc/10/65/44/583106544.db2.gz ZPGAEQNMMDKOHC-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=CCO[N-]C(=O)[C@@H](CC)[NH+](C)C 837048317 583106576 /nfs/dbraw/zinc/10/65/76/583106576.db2.gz RJGXJEOMMVXBIG-MRVPVSSYSA-N 0 0 186.255 0.560 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC(CC)C1 837258670 583106841 /nfs/dbraw/zinc/10/68/41/583106841.db2.gz MWBNJBGAEHJNIA-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN C/C=C(\C)C(=O)N(CC#N)CCOC 837236494 583106853 /nfs/dbraw/zinc/10/68/53/583106853.db2.gz YJOJZHJZJQTYBK-RUDMXATFSA-N 0 0 196.250 0.951 20 30 ACEDRN C/C=C(/C)C(=O)N(CC#N)CCOC 837236501 583106949 /nfs/dbraw/zinc/10/69/49/583106949.db2.gz YJOJZHJZJQTYBK-WTKPLQERSA-N 0 0 196.250 0.951 20 30 ACEDRN CC#CC(=O)N1CC(CC)C1 837259506 583106983 /nfs/dbraw/zinc/10/69/83/583106983.db2.gz SWTVNBABNGKPSL-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CC(=O)NCC1(COC)CCCC1 837111704 583107022 /nfs/dbraw/zinc/10/70/22/583107022.db2.gz RQDFRAVLCBAZNN-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC(CC)C1 837258671 583107334 /nfs/dbraw/zinc/10/73/34/583107334.db2.gz MWBNJBGAEHJNIA-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN CCOCCCNC(=O)C#CC1CC1 837308645 583107970 /nfs/dbraw/zinc/10/79/70/583107970.db2.gz NMYYIDBTPWXFRW-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CCCNC(=O)C#CC1CC1 837309089 583107477 /nfs/dbraw/zinc/10/74/77/583107477.db2.gz ZECCXPAJCIOCAD-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C[C@H]1COCCN1C(=O)C#CC1CC1 837337981 583107510 /nfs/dbraw/zinc/10/75/10/583107510.db2.gz UGYOTIIXTHEUQP-VIFPVBQESA-N 0 0 193.246 0.647 20 30 ACEDRN CCCN(CCO)C(=O)C#CC1CC1 837335775 583107538 /nfs/dbraw/zinc/10/75/38/583107538.db2.gz VCKOMNMDJDJOPR-UHFFFAOYSA-N 0 0 195.262 0.631 20 30 ACEDRN C#CCNC(=O)[C@]1(C)CCCCO1 837314485 583107541 /nfs/dbraw/zinc/10/75/41/583107541.db2.gz FQWPBAQWUAQSJF-JTQLQIEISA-N 0 0 181.235 0.695 20 30 ACEDRN CCN(C)C(=O)C#CC1CC1 837335295 583107560 /nfs/dbraw/zinc/10/75/60/583107560.db2.gz PWEUTZCOBWHQMY-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CCNC(=O)C1(COC)CCCC1 837315262 583107573 /nfs/dbraw/zinc/10/75/73/583107573.db2.gz RMQRSMATSBGLMQ-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CCOCC1 837307506 583107594 /nfs/dbraw/zinc/10/75/94/583107594.db2.gz MABZWQBSSMIWSS-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN O=C(C#CC1CC1)Nc1ccncc1 837317454 583107615 /nfs/dbraw/zinc/10/76/15/583107615.db2.gz NXVQQCBQXSZDJW-UHFFFAOYSA-N 0 0 186.214 0.855 20 30 ACEDRN C[C@@H]1COCCN1C(=O)C#CC1CC1 837337980 583107628 /nfs/dbraw/zinc/10/76/28/583107628.db2.gz UGYOTIIXTHEUQP-SECBINFHSA-N 0 0 193.246 0.647 20 30 ACEDRN CC#CCN(C)C(=O)NCCOC 837311741 583107635 /nfs/dbraw/zinc/10/76/35/583107635.db2.gz TUCHVETYFFEIPC-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN CC[C@@H](CO)NC(=O)C#CC(C)(C)C 837334804 583107657 /nfs/dbraw/zinc/10/76/57/583107657.db2.gz KXKNZZHOZVPAHM-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CON(C)C(=O)C#CC1CC1 837327521 583107661 /nfs/dbraw/zinc/10/76/61/583107661.db2.gz XPAHHIZLNADKHZ-UHFFFAOYSA-N 0 0 153.181 0.420 20 30 ACEDRN CN(CCO)C(=O)C#CC(C)(C)C 837334660 583107675 /nfs/dbraw/zinc/10/76/75/583107675.db2.gz KLZLYACUUAUTEI-UHFFFAOYSA-N 0 0 183.251 0.487 20 30 ACEDRN CC(C)NC(=O)C#CC1CC1 837305651 583107676 /nfs/dbraw/zinc/10/76/76/583107676.db2.gz WRXJGFGCEBLWQS-UHFFFAOYSA-N 0 0 151.209 0.924 20 30 ACEDRN COC(=O)CNC(=O)C#CC(C)(C)C 837307957 583107705 /nfs/dbraw/zinc/10/77/05/583107705.db2.gz AKQMUHZJMLODPM-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN CC[C@H](CO)NC(=O)C#CC(C)(C)C 837334803 583107718 /nfs/dbraw/zinc/10/77/18/583107718.db2.gz KXKNZZHOZVPAHM-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CONC(=O)C#CC(C)(C)C 837329122 583107776 /nfs/dbraw/zinc/10/77/76/583107776.db2.gz SAJPQLFUNCIQMR-UHFFFAOYSA-N 0 0 155.197 0.714 20 30 ACEDRN CCN(CCO)C(=O)C#CC(C)(C)C 837334183 583107782 /nfs/dbraw/zinc/10/77/82/583107782.db2.gz DONKBNVCUWOJBN-UHFFFAOYSA-N 0 0 197.278 0.877 20 30 ACEDRN C#CCNC(=O)[C@@]1(C)CCCCO1 837314488 583107808 /nfs/dbraw/zinc/10/78/08/583107808.db2.gz FQWPBAQWUAQSJF-SNVBAGLBSA-N 0 0 181.235 0.695 20 30 ACEDRN COCCNC(=O)C#CC(C)(C)C 837304541 583107810 /nfs/dbraw/zinc/10/78/10/583107810.db2.gz LIHKCCLNVYOIOF-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCNC(=O)C#CC(C)(C)C 837315112 583107823 /nfs/dbraw/zinc/10/78/23/583107823.db2.gz LRAOLSJVJQBVES-UHFFFAOYSA-N 0 0 163.220 0.785 20 30 ACEDRN O=C(C#CC1CC1)NCC1CC1 837326651 583107841 /nfs/dbraw/zinc/10/78/41/583107841.db2.gz MVWBOVNVXISSRH-UHFFFAOYSA-N 0 0 163.220 0.926 20 30 ACEDRN CSCCNC(=O)C#CC1CC1 837314599 583107887 /nfs/dbraw/zinc/10/78/87/583107887.db2.gz VLVVVKPYVPFBQF-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN C#CCNC(=O)NC1(CC)CC1 837361973 583107898 /nfs/dbraw/zinc/10/78/98/583107898.db2.gz DNUGJPSVBJQEBK-UHFFFAOYSA-N 0 0 166.224 0.861 20 30 ACEDRN COC1CN(C(=O)C#CC(C)(C)C)C1 837413494 583108770 /nfs/dbraw/zinc/10/87/70/583108770.db2.gz PPEVREITVJAIHX-UHFFFAOYSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](SC)C1 837361926 583108154 /nfs/dbraw/zinc/10/81/54/583108154.db2.gz BMZQNUQWKAZURO-MRVPVSSYSA-N 0 0 198.291 0.767 20 30 ACEDRN C#CCNC(=O)N[C@H]1C[C@@H](OCC)C1 837362455 583108190 /nfs/dbraw/zinc/10/81/90/583108190.db2.gz HBQADHBLXJTTBT-DTORHVGOSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)N[C@H](CC)C(C)(C)O 837361225 583108214 /nfs/dbraw/zinc/10/82/14/583108214.db2.gz GCLQHZSAXGRDCJ-MRVPVSSYSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCNC(=O)N[C@H](CO)CCC=C 837361891 583108221 /nfs/dbraw/zinc/10/82/21/583108221.db2.gz BFZVMCLYAZNLAK-VIFPVBQESA-N 0 0 196.250 0.246 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](SC)C1 837361927 583108226 /nfs/dbraw/zinc/10/82/26/583108226.db2.gz BMZQNUQWKAZURO-QMMMGPOBSA-N 0 0 198.291 0.767 20 30 ACEDRN C#CCNC(=O)NC(C)(C)COCC 837360606 583108232 /nfs/dbraw/zinc/10/82/32/583108232.db2.gz BKKHNEPTUYXJJG-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)NCC[C@@H](C)CCO 837361944 583108244 /nfs/dbraw/zinc/10/82/44/583108244.db2.gz CEERLIVATDMMKG-SECBINFHSA-N 0 0 198.266 0.327 20 30 ACEDRN C#CCNC(=O)NCC[C@H](C)CCO 837361945 583108245 /nfs/dbraw/zinc/10/82/45/583108245.db2.gz CEERLIVATDMMKG-VIFPVBQESA-N 0 0 198.266 0.327 20 30 ACEDRN C#CCNC(=O)N[C@@H](CC)C(C)(C)O 837361234 583108249 /nfs/dbraw/zinc/10/82/49/583108249.db2.gz GCLQHZSAXGRDCJ-QMMMGPOBSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCN(CC)C(=O)C#CC1CC1 837362587 583108270 /nfs/dbraw/zinc/10/82/70/583108270.db2.gz RJVZSSQLFYCWFM-UHFFFAOYSA-N 0 0 175.231 0.882 20 30 ACEDRN O=C(C#CC1CC1)Nc1cn[nH]c1 837342186 583108290 /nfs/dbraw/zinc/10/82/90/583108290.db2.gz QMFPWLOQHJRDSO-UHFFFAOYSA-N 0 0 175.191 0.762 20 30 ACEDRN C#CCNC(=O)N[C@@H](CO)CCC=C 837361889 583108307 /nfs/dbraw/zinc/10/83/07/583108307.db2.gz BFZVMCLYAZNLAK-SECBINFHSA-N 0 0 196.250 0.246 20 30 ACEDRN CC(C)(C)C#CC(=O)NC(C)(C)CO 837497565 583108816 /nfs/dbraw/zinc/10/88/16/583108816.db2.gz BMLYHYSPCZQTDI-UHFFFAOYSA-N 0 0 197.278 0.923 20 30 ACEDRN CC[C@H](COC)NC(=O)C#CC1CC1 837431631 583108566 /nfs/dbraw/zinc/10/85/66/583108566.db2.gz SYZUOMLXTQTMBS-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)(C)C#CC(=O)NCC(C)(C)O 837448728 583108581 /nfs/dbraw/zinc/10/85/81/583108581.db2.gz ZVAHPDLCYYHHDX-UHFFFAOYSA-N 0 0 197.278 0.923 20 30 ACEDRN C[C@@H]1CC(NC(=O)C#CC2CC2)=NO1 837503941 583108611 /nfs/dbraw/zinc/10/86/11/583108611.db2.gz WJZVCNZQUQJSOG-SSDOTTSWSA-N 0 0 192.218 0.638 20 30 ACEDRN CN(C(=O)C#CC1CC1)c1cn[nH]c1 837448365 583108823 /nfs/dbraw/zinc/10/88/23/583108823.db2.gz XHUXAEGTGLVHLX-UHFFFAOYSA-N 0 0 189.218 0.786 20 30 ACEDRN C[C@H](O)CCNC(=O)C#CC(C)(C)C 837426178 583108617 /nfs/dbraw/zinc/10/86/17/583108617.db2.gz JHWFGROZNMBMLA-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCN(CC#CC)C(=O)C#CC1CC1 837440563 583108624 /nfs/dbraw/zinc/10/86/24/583108624.db2.gz NTDUUBUAWYZZJV-UHFFFAOYSA-N 0 0 199.253 0.885 20 30 ACEDRN C[C@H](CO)N(C)C(=O)C#CC(C)(C)C 837495821 583108631 /nfs/dbraw/zinc/10/86/31/583108631.db2.gz QNBFIGUBDWSWFY-SECBINFHSA-N 0 0 197.278 0.875 20 30 ACEDRN COCCONC(=O)C#CC(C)(C)C 837453243 583108646 /nfs/dbraw/zinc/10/86/46/583108646.db2.gz DWSIYIPILGLGKP-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C#CCCCNC(=O)C#CC1CC1 837441151 583108653 /nfs/dbraw/zinc/10/86/53/583108653.db2.gz TUZXQLIJOIBKRC-UHFFFAOYSA-N 0 0 175.231 0.929 20 30 ACEDRN C[C@H](CCO)NC(=O)C#CC(C)(C)C 837473369 583108658 /nfs/dbraw/zinc/10/86/58/583108658.db2.gz CWZORDCEHBCDEQ-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC(C)(C)NC(=O)C#CC1CC1 837419492 583108668 /nfs/dbraw/zinc/10/86/68/583108668.db2.gz SKBGFLQHPPXINM-UHFFFAOYSA-N 0 0 175.231 0.928 20 30 ACEDRN CCC[C@H](O)CNC(=O)C#CC1CC1 837473033 583108669 /nfs/dbraw/zinc/10/86/69/583108669.db2.gz ZUCDJPGLLPIBBD-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN O=C(C#CC1CC1)NN1CCCCC1 837497605 583108681 /nfs/dbraw/zinc/10/86/81/583108681.db2.gz BWGIVXKNZHMRMB-UHFFFAOYSA-N 0 0 192.262 0.917 20 30 ACEDRN CC(C)(C)C#CC(=O)N[C@H]1CCOC1 837492851 583108701 /nfs/dbraw/zinc/10/87/01/583108701.db2.gz GVHBGVRRYPCLER-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CC(C)(O)C1 837482131 583108727 /nfs/dbraw/zinc/10/87/27/583108727.db2.gz BAGWIJCYRNVDDM-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN CCC[C@@H](O)CNC(=O)C#CC1CC1 837473034 583108759 /nfs/dbraw/zinc/10/87/59/583108759.db2.gz ZUCDJPGLLPIBBD-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)C#CC(C)(C)C 837453069 583108788 /nfs/dbraw/zinc/10/87/88/583108788.db2.gz MKPDXGCEGPRDGA-SECBINFHSA-N 0 0 197.278 0.875 20 30 ACEDRN C[C@@H](CCO)NC(=O)C#CC(C)(C)C 837473370 583108791 /nfs/dbraw/zinc/10/87/91/583108791.db2.gz CWZORDCEHBCDEQ-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C[C@H](O)CN(C)C(=O)C#CC(C)(C)C 837453070 583108793 /nfs/dbraw/zinc/10/87/93/583108793.db2.gz MKPDXGCEGPRDGA-VIFPVBQESA-N 0 0 197.278 0.875 20 30 ACEDRN CC(C)(O)C(=O)OCC1(C#N)CCC1 837483793 583108832 /nfs/dbraw/zinc/10/88/32/583108832.db2.gz FMPKMWNZPFHZGI-UHFFFAOYSA-N 0 0 197.234 0.994 20 30 ACEDRN C[C@H]1CC(NC(=O)C#CC2CC2)=NO1 837503942 583108850 /nfs/dbraw/zinc/10/88/50/583108850.db2.gz WJZVCNZQUQJSOG-ZETCQYMHSA-N 0 0 192.218 0.638 20 30 ACEDRN CC[C@@H](COC)NC(=O)C#CC1CC1 837431629 583108851 /nfs/dbraw/zinc/10/88/51/583108851.db2.gz SYZUOMLXTQTMBS-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CC(O)C1 837464564 583108853 /nfs/dbraw/zinc/10/88/53/583108853.db2.gz JFEWAFQMVPVLPP-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN CCN(CCCO)C(=O)C#CC1CC1 837494764 583108859 /nfs/dbraw/zinc/10/88/59/583108859.db2.gz HIJZJDWWYURETG-UHFFFAOYSA-N 0 0 195.262 0.631 20 30 ACEDRN COC(C)(C)CNC(=O)C#CC1CC1 837438198 583108880 /nfs/dbraw/zinc/10/88/80/583108880.db2.gz BIJVHNKJMPSAAL-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CC[C@H](CNC(=O)C#CC1CC1)OC 837663105 583109224 /nfs/dbraw/zinc/10/92/24/583109224.db2.gz QUENTYVWXYOUBS-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CO[C@H](C)[C@@H](C)NC(=O)C#CC1CC1 837663845 583109262 /nfs/dbraw/zinc/10/92/62/583109262.db2.gz ZUKYELZNDVNOSS-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN CO[C@@H](C)[C@@H](C)NC(=O)C#CC1CC1 837663844 583109298 /nfs/dbraw/zinc/10/92/98/583109298.db2.gz ZUKYELZNDVNOSS-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN CC[C@@H](CNC(=O)C#CC1CC1)OC 837663101 583109305 /nfs/dbraw/zinc/10/93/05/583109305.db2.gz QUENTYVWXYOUBS-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC[C@H](O)CNC(=O)C#CC(C)(C)C 837665518 583109308 /nfs/dbraw/zinc/10/93/08/583109308.db2.gz IOPGCCRLUQCGPS-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC(=O)CC 837842220 583109421 /nfs/dbraw/zinc/10/94/21/583109421.db2.gz MJAUVHYWNGUEHO-QMMMGPOBSA-N 0 0 198.218 0.547 20 30 ACEDRN C#CC[C@@H](NC(=O)CCC)C(=O)OC 837929389 583109552 /nfs/dbraw/zinc/10/95/52/583109552.db2.gz CECCPPVCPDPEHC-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCO[C@@H](C)C(=O)O[C@H](C)C(C)=O 837849459 583109581 /nfs/dbraw/zinc/10/95/81/583109581.db2.gz XACIDIUIRYLEGI-BDAKNGLRSA-N 0 0 198.218 0.545 20 30 ACEDRN C#CC[C@H](NC(=O)CCC)C(=O)OC 837929390 583109589 /nfs/dbraw/zinc/10/95/89/583109589.db2.gz CECCPPVCPDPEHC-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCOC(=O)Cn1ccc(C)n1 837814289 583109602 /nfs/dbraw/zinc/10/96/02/583109602.db2.gz XWTBMSXPVCEEIO-UHFFFAOYSA-N 0 0 178.191 0.368 20 30 ACEDRN C=CC(C)(C)C(=O)OCCO 837864890 583109619 /nfs/dbraw/zinc/10/96/19/583109619.db2.gz MXFZOVBLRZINHE-UHFFFAOYSA-N 0 0 158.197 0.734 20 30 ACEDRN C#CCO[C@H](C)C(=O)O[C@H](C)C(C)=O 837849463 583109645 /nfs/dbraw/zinc/10/96/45/583109645.db2.gz XACIDIUIRYLEGI-RKDXNWHRSA-N 0 0 198.218 0.545 20 30 ACEDRN CC#CCOC(=O)Cn1ccc(C)n1 837813657 583109769 /nfs/dbraw/zinc/10/97/69/583109769.db2.gz JOUMYQJUXGLVDI-UHFFFAOYSA-N 0 0 192.218 0.758 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCC(=O)CC 837842179 583109776 /nfs/dbraw/zinc/10/97/76/583109776.db2.gz MJAUVHYWNGUEHO-MRVPVSSYSA-N 0 0 198.218 0.547 20 30 ACEDRN C#CCCOC(=O)Cn1ccc(C)n1 837818397 583109850 /nfs/dbraw/zinc/10/98/50/583109850.db2.gz ONOKPCNWZLZJTG-UHFFFAOYSA-N 0 0 192.218 0.758 20 30 ACEDRN C#CCO[C@H](C)C(=O)O[C@@H](C)C(C)=O 837849461 583109871 /nfs/dbraw/zinc/10/98/71/583109871.db2.gz XACIDIUIRYLEGI-DTWKUNHWSA-N 0 0 198.218 0.545 20 30 ACEDRN C#CCO[C@@H](C)C(=O)O[C@@H](C)C(C)=O 837849462 583109932 /nfs/dbraw/zinc/10/99/32/583109932.db2.gz XACIDIUIRYLEGI-IUCAKERBSA-N 0 0 198.218 0.545 20 30 ACEDRN CON=CC(=O)NCC(C)(C)CC#N 837893514 583109936 /nfs/dbraw/zinc/10/99/36/583109936.db2.gz SEDLNVBNCNNKIO-UHFFFAOYSA-N 0 0 197.238 0.675 20 30 ACEDRN CC#CC(=O)N[C@H](CC)[C@@H](O)C(C)C 840526027 583110186 /nfs/dbraw/zinc/11/01/86/583110186.db2.gz QAJLWRUBVGFQHW-KOLCDFICSA-N 0 0 197.278 0.921 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)[C@@H](O)C(C)C 840526030 583110107 /nfs/dbraw/zinc/11/01/07/583110107.db2.gz QAJLWRUBVGFQHW-ONGXEEELSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCC[C@H](CO)NC(=S)NC 840824693 583110909 /nfs/dbraw/zinc/11/09/09/583110909.db2.gz NDCFANOIFRTSAG-SSDOTTSWSA-N 0 0 188.296 0.407 20 30 ACEDRN C=C(C)COC(=O)[C@]1(O)CCOC1 840697864 583110120 /nfs/dbraw/zinc/11/01/20/583110120.db2.gz WTGXWKLMUPVULU-VIFPVBQESA-N 0 0 186.207 0.257 20 30 ACEDRN C=CCOC(=O)[C@@H](CC(C)C)C(N)=O 840676879 583110237 /nfs/dbraw/zinc/11/02/37/583110237.db2.gz APSZINJHHFJKAD-QMMMGPOBSA-N 0 0 199.250 0.863 20 30 ACEDRN CCOC(=O)[C@H](CC)C(=O)OCC#N 840688809 583110374 /nfs/dbraw/zinc/11/03/74/583110374.db2.gz YZGQQKPTAOEINT-ZETCQYMHSA-N 0 0 199.206 0.642 20 30 ACEDRN C=CCOC(=O)[C@H](CC(C)C)C(N)=O 840676877 583110412 /nfs/dbraw/zinc/11/04/12/583110412.db2.gz APSZINJHHFJKAD-MRVPVSSYSA-N 0 0 199.250 0.863 20 30 ACEDRN C#CCOC(=O)c1nn(C)cc1C 840687019 583110523 /nfs/dbraw/zinc/11/05/23/583110523.db2.gz MQGPQBVRYNCFGQ-UHFFFAOYSA-N 0 0 178.191 0.519 20 30 ACEDRN N#CCCCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 840673446 583110555 /nfs/dbraw/zinc/11/05/55/583110555.db2.gz ZUFSRKBCXLEFIM-RNFRBKRXSA-N 0 0 198.178 0.499 20 30 ACEDRN CC#CC(=O)N[C@H](CC)[C@H](O)C(C)C 840526028 583110590 /nfs/dbraw/zinc/11/05/90/583110590.db2.gz QAJLWRUBVGFQHW-MWLCHTKSSA-N 0 0 197.278 0.921 20 30 ACEDRN CCOC(=O)[C@@H](CC)C(=O)OCC#N 840688808 583110592 /nfs/dbraw/zinc/11/05/92/583110592.db2.gz YZGQQKPTAOEINT-SSDOTTSWSA-N 0 0 199.206 0.642 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)[C@H](O)C(C)C 840526024 583110616 /nfs/dbraw/zinc/11/06/16/583110616.db2.gz QAJLWRUBVGFQHW-GXSJLCMTSA-N 0 0 197.278 0.921 20 30 ACEDRN C=C(C)COC(=O)[C@@]1(O)CCOC1 840697863 583110635 /nfs/dbraw/zinc/11/06/35/583110635.db2.gz WTGXWKLMUPVULU-SECBINFHSA-N 0 0 186.207 0.257 20 30 ACEDRN C=CCNC(=S)N[C@H]1C[C@@H](O)C1 840828299 583110786 /nfs/dbraw/zinc/11/07/86/583110786.db2.gz QOXJQBFZYLOBOE-KNVOCYPGSA-N 0 0 186.280 0.160 20 30 ACEDRN C=CCNC(=S)NC(CF)CF 840774845 583110806 /nfs/dbraw/zinc/11/08/06/583110806.db2.gz RJLOYDAJUORFNT-UHFFFAOYSA-N 0 0 194.250 0.944 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=S)NC 840802756 583111029 /nfs/dbraw/zinc/11/10/29/583111029.db2.gz ZRBFUFLZXUZOTH-RQJHMYQMSA-N 0 0 186.280 0.424 20 30 ACEDRN C#CCNC(=S)N1CC[C@H](F)C1 840780263 583111270 /nfs/dbraw/zinc/11/12/70/583111270.db2.gz RKVQECLVLHNSLN-ZETCQYMHSA-N 0 0 186.255 0.538 20 30 ACEDRN C=CCC[C@@H](CO)NC(=S)NC 840824694 583111363 /nfs/dbraw/zinc/11/13/63/583111363.db2.gz NDCFANOIFRTSAG-ZETCQYMHSA-N 0 0 188.296 0.407 20 30 ACEDRN C#CCNC(=S)N1CC[C@@H](F)C1 840780262 583111531 /nfs/dbraw/zinc/11/15/31/583111531.db2.gz RKVQECLVLHNSLN-SSDOTTSWSA-N 0 0 186.255 0.538 20 30 ACEDRN C#CCCNC(=O)/C=C/OCC 841116659 583112241 /nfs/dbraw/zinc/11/22/41/583112241.db2.gz AKBKWXWCPSAKCV-SOFGYWHQSA-N 0 0 167.208 0.676 20 30 ACEDRN C#CCCNC(=O)/C=C\OCC 841116662 583112684 /nfs/dbraw/zinc/11/26/84/583112684.db2.gz AKBKWXWCPSAKCV-VURMDHGXSA-N 0 0 167.208 0.676 20 30 ACEDRN C=CCOCCNC(=O)/C=C\OCC 841175509 583113113 /nfs/dbraw/zinc/11/31/13/583113113.db2.gz JGSZUTGHPMSTNE-YVMONPNESA-N 0 0 199.250 0.855 20 30 ACEDRN C#CCOCCNC(=O)/C=C\OCC 841177724 583113388 /nfs/dbraw/zinc/11/33/88/583113388.db2.gz XCFOETIQXPNGCP-YVMONPNESA-N 0 0 197.234 0.303 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 841241701 583113424 /nfs/dbraw/zinc/11/34/24/583113424.db2.gz SDZHITVAKLUWEQ-FSDSQADBSA-N 0 0 197.194 0.022 20 30 ACEDRN C#CCOCCNC(=O)/C=C/OCC 841177723 583113426 /nfs/dbraw/zinc/11/34/26/583113426.db2.gz XCFOETIQXPNGCP-VMPITWQZSA-N 0 0 197.234 0.303 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 841241702 583113433 /nfs/dbraw/zinc/11/34/33/583113433.db2.gz SDZHITVAKLUWEQ-RRKCRQDMSA-N 0 0 197.194 0.022 20 30 ACEDRN C=CCOCCNC(=O)/C=C/OCC 841175508 583113585 /nfs/dbraw/zinc/11/35/85/583113585.db2.gz JGSZUTGHPMSTNE-VMPITWQZSA-N 0 0 199.250 0.855 20 30 ACEDRN C#CC(=O)NC[C@@H](CC(C)C)OC 841444553 583113804 /nfs/dbraw/zinc/11/38/04/583113804.db2.gz VQFJXJRGOMPNKV-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1NC(=O)O[C@@H]1C 841424114 583113867 /nfs/dbraw/zinc/11/38/67/583113867.db2.gz STSMCHGJAGNONR-RNFRBKRXSA-N 0 0 198.222 0.176 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1NC(=O)O[C@H]1C 841424108 583113871 /nfs/dbraw/zinc/11/38/71/583113871.db2.gz STSMCHGJAGNONR-BQBZGAKWSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1NC(=O)O[C@@H]1C 841423028 583113931 /nfs/dbraw/zinc/11/39/31/583113931.db2.gz KJVPYTAEDWBTPO-RQJHMYQMSA-N 0 0 198.222 0.128 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1NC(=O)O[C@@H]1C 841424115 583113940 /nfs/dbraw/zinc/11/39/40/583113940.db2.gz STSMCHGJAGNONR-RQJHMYQMSA-N 0 0 198.222 0.176 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1NC(=O)O[C@H]1C 841424112 583113970 /nfs/dbraw/zinc/11/39/70/583113970.db2.gz STSMCHGJAGNONR-NKWVEPMBSA-N 0 0 198.222 0.176 20 30 ACEDRN C#CC(=O)NC[C@H](CC(C)C)OC 841444554 583114040 /nfs/dbraw/zinc/11/40/40/583114040.db2.gz VQFJXJRGOMPNKV-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1NC(=O)O[C@@H]1C 841403509 583114100 /nfs/dbraw/zinc/11/41/00/583114100.db2.gz YZTHYIFPEXXRGE-XVMARJQXSA-N 0 0 198.222 0.174 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1NC(=O)O[C@H]1C 841423026 583114111 /nfs/dbraw/zinc/11/41/11/583114111.db2.gz KJVPYTAEDWBTPO-NKWVEPMBSA-N 0 0 198.222 0.128 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1NC(=O)O[C@@H]1C 841403508 583114124 /nfs/dbraw/zinc/11/41/24/583114124.db2.gz YZTHYIFPEXXRGE-RRKCRQDMSA-N 0 0 198.222 0.174 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1NC(=O)O[C@H]1C 841423021 583114256 /nfs/dbraw/zinc/11/42/56/583114256.db2.gz KJVPYTAEDWBTPO-BQBZGAKWSA-N 0 0 198.222 0.128 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1NC(=O)O[C@H]1C 841403496 583114260 /nfs/dbraw/zinc/11/42/60/583114260.db2.gz YZTHYIFPEXXRGE-ACZMJKKPSA-N 0 0 198.222 0.174 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1NC(=O)O[C@@H]1C 841423027 583114262 /nfs/dbraw/zinc/11/42/62/583114262.db2.gz KJVPYTAEDWBTPO-RNFRBKRXSA-N 0 0 198.222 0.128 20 30 ACEDRN CC#CCCNC(=O)/C=C/COC 867260891 583114289 /nfs/dbraw/zinc/11/42/89/583114289.db2.gz CRTHTKVLINMGEL-VOTSOKGWSA-N 0 0 181.235 0.719 20 30 ACEDRN C#CCNC(=O)OCCCF 841476231 583114298 /nfs/dbraw/zinc/11/42/98/583114298.db2.gz QPORQFQHUHRSCR-UHFFFAOYSA-N 0 0 159.160 0.705 20 30 ACEDRN C#CCNC(=O)[C@H](CC(C)C)OC 841378228 583114310 /nfs/dbraw/zinc/11/43/10/583114310.db2.gz YFPXOTFYJDTOTB-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN CC#CCCNC(=O)/C=C\COC 867260890 583114318 /nfs/dbraw/zinc/11/43/18/583114318.db2.gz CRTHTKVLINMGEL-SREVYHEPSA-N 0 0 181.235 0.719 20 30 ACEDRN C#CCNC(=O)[C@@H](CC(C)C)OC 841378227 583114325 /nfs/dbraw/zinc/11/43/25/583114325.db2.gz YFPXOTFYJDTOTB-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1NC(=O)O[C@H]1C 841403505 583114336 /nfs/dbraw/zinc/11/43/36/583114336.db2.gz YZTHYIFPEXXRGE-LYFYHCNISA-N 0 0 198.222 0.174 20 30 ACEDRN C#CCN(CC#N)C(=O)OCCCF 841517347 583114487 /nfs/dbraw/zinc/11/44/87/583114487.db2.gz QABOXKFPHWPFLG-UHFFFAOYSA-N 0 0 198.197 0.941 20 30 ACEDRN N#CC1CN(C(=O)OCCCF)C1 841525680 583114602 /nfs/dbraw/zinc/11/46/02/583114602.db2.gz QJCIDFDFENCGDM-UHFFFAOYSA-N 0 0 186.186 0.938 20 30 ACEDRN C#CCNC(=O)NCC1(C#N)CCC1 841489554 583114643 /nfs/dbraw/zinc/11/46/43/583114643.db2.gz JNAITSVTHCUOBH-UHFFFAOYSA-N 0 0 191.234 0.613 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N1CC(F)C1 841584524 583114645 /nfs/dbraw/zinc/11/46/45/583114645.db2.gz ZZVKRDQBNBDJBB-QMMMGPOBSA-N 0 0 184.214 0.762 20 30 ACEDRN CC1(C)CC(=NOCC(N)=O)CO1 841632524 583114723 /nfs/dbraw/zinc/11/47/23/583114723.db2.gz VSJCVZHMXFNFKH-UHFFFAOYSA-N 0 0 186.211 0.043 20 30 ACEDRN C#C[C@H](CC)NC(=O)N1CC(F)C1 841584523 583114797 /nfs/dbraw/zinc/11/47/97/583114797.db2.gz ZZVKRDQBNBDJBB-MRVPVSSYSA-N 0 0 184.214 0.762 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC(F)C1 841582103 583114841 /nfs/dbraw/zinc/11/48/41/583114841.db2.gz JACBLPHKTRVWCH-ZCFIWIBFSA-N 0 0 170.187 0.371 20 30 ACEDRN COc1ccc(N)c(C#N)n1 104395827 583114892 /nfs/dbraw/zinc/11/48/92/583114892.db2.gz HUBMXNXIOYLHJW-UHFFFAOYSA-N 0 0 149.153 0.544 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC(F)C1 841582100 583114904 /nfs/dbraw/zinc/11/49/04/583114904.db2.gz JACBLPHKTRVWCH-LURJTMIESA-N 0 0 170.187 0.371 20 30 ACEDRN CCON=Cc1cnon1 841616606 583115158 /nfs/dbraw/zinc/11/51/58/583115158.db2.gz QBVYLOMWJOLTPD-UHFFFAOYSA-N 0 0 141.130 0.440 20 30 ACEDRN CON=Cc1cc(C)n(C)n1 841620187 583115175 /nfs/dbraw/zinc/11/51/75/583115175.db2.gz SVHNSPWAZUOOAF-UHFFFAOYSA-N 0 0 153.185 0.709 20 30 ACEDRN CCON=Cc1cnnn1CC 841617340 583115201 /nfs/dbraw/zinc/11/52/01/583115201.db2.gz VYUZUBMOBLMJQM-UHFFFAOYSA-N 0 0 168.200 0.668 20 30 ACEDRN CNC(=S)NN=Cc1cc(C)on1 841602257 583115303 /nfs/dbraw/zinc/11/53/03/583115303.db2.gz FMWRAUJTIGWLCJ-UHFFFAOYSA-N 0 0 198.251 0.411 20 30 ACEDRN C#CCNN=C(C)c1ccn(C)n1 841641769 583115309 /nfs/dbraw/zinc/11/53/09/583115309.db2.gz VMXWYFDJWYUARO-UHFFFAOYSA-N 0 0 176.223 0.367 20 30 ACEDRN CCn1ncc(C=NOC)n1 841620978 583115334 /nfs/dbraw/zinc/11/53/34/583115334.db2.gz YFVPSBVRLWUJLL-UHFFFAOYSA-N 0 0 154.173 0.278 20 30 ACEDRN CCCNN=C1C[C@@H](C)n2ncnc21 841620653 583115363 /nfs/dbraw/zinc/11/53/63/583115363.db2.gz XEZXXOROJQAEEA-SSDOTTSWSA-N 0 0 193.254 0.947 20 30 ACEDRN CCCNN=C1C[C@H](C)n2ncnc21 841620658 583115386 /nfs/dbraw/zinc/11/53/86/583115386.db2.gz XEZXXOROJQAEEA-ZETCQYMHSA-N 0 0 193.254 0.947 20 30 ACEDRN C=CCNN=C1C[C@H](C)n2ncnc21 841638822 583115438 /nfs/dbraw/zinc/11/54/38/583115438.db2.gz YLNYEFQCQZWYKI-ZETCQYMHSA-N 0 0 191.238 0.723 20 30 ACEDRN COCCON=Cc1ccc(=O)[nH]c1 841628563 583115543 /nfs/dbraw/zinc/11/55/43/583115543.db2.gz YWRPHLCCOHLIFO-UHFFFAOYSA-N 0 0 196.206 0.784 20 30 ACEDRN C(=NNC1CCCC1)c1cnon1 841627585 583115559 /nfs/dbraw/zinc/11/55/59/583115559.db2.gz VTPUWAIELIDGOI-UHFFFAOYSA-N 0 0 180.211 0.936 20 30 ACEDRN CCn1cncc1C=NOC 841619103 583115604 /nfs/dbraw/zinc/11/56/04/583115604.db2.gz IUONXCIKWSZMFV-UHFFFAOYSA-N 0 0 153.185 0.883 20 30 ACEDRN FC(F)CNN=Cc1cnon1 841625247 583115629 /nfs/dbraw/zinc/11/56/29/583115629.db2.gz INJTYQMDEHKPTP-UHFFFAOYSA-N 0 0 176.126 0.258 20 30 ACEDRN CC(C)ON=Cc1cnon1 841641770 583115634 /nfs/dbraw/zinc/11/56/34/583115634.db2.gz VNJIOEYYQTXGSU-UHFFFAOYSA-N 0 0 155.157 0.829 20 30 ACEDRN CON=Cc1cc(C)nn1C 841620252 583115663 /nfs/dbraw/zinc/11/56/63/583115663.db2.gz SXZMUADCXVLOCD-UHFFFAOYSA-N 0 0 153.185 0.709 20 30 ACEDRN Cc1cc(C=NNC2CC2)nn1C 841633659 583115893 /nfs/dbraw/zinc/11/58/93/583115893.db2.gz YMRKRGJWTBXPIH-UHFFFAOYSA-N 0 0 178.239 0.814 20 30 ACEDRN C=CCNN=C1C[C@@H](OCC)[C@@H]1OC 841636709 583115903 /nfs/dbraw/zinc/11/59/03/583115903.db2.gz COMRCYVIHHWSHJ-NXEZZACHSA-N 0 0 198.266 0.942 20 30 ACEDRN CC1(C)CC(=NN[C@H]2CCOC2)CO1 841635198 583115913 /nfs/dbraw/zinc/11/59/13/583115913.db2.gz HCIIMBDCVVDQBZ-QMMMGPOBSA-N 0 0 198.266 0.920 20 30 ACEDRN CCO[C@@H]1CC(=NNC2CC2)[C@H]1OC 841632799 583115915 /nfs/dbraw/zinc/11/59/15/583115915.db2.gz RURRQTBDHXOHER-NXEZZACHSA-N 0 0 198.266 0.918 20 30 ACEDRN CC1(C)CC(=NN[C@@H]2CCOC2)CO1 841635197 583115919 /nfs/dbraw/zinc/11/59/19/583115919.db2.gz HCIIMBDCVVDQBZ-MRVPVSSYSA-N 0 0 198.266 0.920 20 30 ACEDRN COCCCNN=Cc1cc(C)on1 841637773 583115920 /nfs/dbraw/zinc/11/59/20/583115920.db2.gz ZHFMODUBAZXEFK-UHFFFAOYSA-N 0 0 197.238 0.943 20 30 ACEDRN C=CCNN=C1C[C@@H](C)n2ncnc21 841638821 583115986 /nfs/dbraw/zinc/11/59/86/583115986.db2.gz YLNYEFQCQZWYKI-SSDOTTSWSA-N 0 0 191.238 0.723 20 30 ACEDRN Cc1cc(C=NNC2CC2)n(C)n1 841632475 583116002 /nfs/dbraw/zinc/11/60/02/583116002.db2.gz OWAHMMLSJZKDRS-UHFFFAOYSA-N 0 0 178.239 0.814 20 30 ACEDRN C=CCNN=Cc1cnnn1CC 841637625 583116035 /nfs/dbraw/zinc/11/60/35/583116035.db2.gz LIDZRKZJOLUYSE-UHFFFAOYSA-N 0 0 179.227 0.408 20 30 ACEDRN C[C@@H]1CC(=NNC2CC2)c2ncnn21 841631389 583116046 /nfs/dbraw/zinc/11/60/46/583116046.db2.gz FVEGURDDAXWPOI-ZCFIWIBFSA-N 0 0 191.238 0.699 20 30 ACEDRN CC1(C)CC(N=Nc2nc[nH]n2)CO1 841638483 583116094 /nfs/dbraw/zinc/11/60/94/583116094.db2.gz UJXJENQUUSWWSZ-UHFFFAOYSA-N 0 0 195.226 0.772 20 30 ACEDRN C[C@H]1CC(=NNC2CC2)c2ncnn21 841631363 583116140 /nfs/dbraw/zinc/11/61/40/583116140.db2.gz FVEGURDDAXWPOI-LURJTMIESA-N 0 0 191.238 0.699 20 30 ACEDRN C=CCNN=Cc1cc(C)n(C)n1 841638199 583116157 /nfs/dbraw/zinc/11/61/57/583116157.db2.gz QPNNMRYFRAEOCB-UHFFFAOYSA-N 0 0 178.239 0.838 20 30 ACEDRN O=c1ccc(C=NNC2CC2)c[nH]1 841631208 583116196 /nfs/dbraw/zinc/11/61/96/583116196.db2.gz FBRPCQLEILSBDI-UHFFFAOYSA-N 0 0 177.207 0.873 20 30 ACEDRN NC(=O)CON=C1CCC[C@@H]2C[C@H]12 841630241 583116255 /nfs/dbraw/zinc/11/62/55/583116255.db2.gz BYOFOBVVGCWWLK-RQJHMYQMSA-N 0 0 182.223 0.664 20 30 ACEDRN CCn1cncc1C=NNC1CC1 841632175 583116273 /nfs/dbraw/zinc/11/62/73/583116273.db2.gz NAHRYQMXAVCEPD-UHFFFAOYSA-N 0 0 178.239 0.989 20 30 ACEDRN C=CCNN=Cc1cc(C)nn1C 841637527 583116312 /nfs/dbraw/zinc/11/63/12/583116312.db2.gz IIGJZPSEQAAXDS-UHFFFAOYSA-N 0 0 178.239 0.838 20 30 ACEDRN CCn1nncc1C=NNCC(C)C 841630295 583116320 /nfs/dbraw/zinc/11/63/20/583116320.db2.gz DBLYANVJWFJCKG-UHFFFAOYSA-N 0 0 195.270 0.878 20 30 ACEDRN FC(F)(F)CNN=Cc1cnon1 841632897 583116363 /nfs/dbraw/zinc/11/63/63/583116363.db2.gz TVSGNAANWHELMT-UHFFFAOYSA-N 0 0 194.116 0.555 20 30 ACEDRN C=CCNN=C(C)c1ccn(C)n1 841637976 583116424 /nfs/dbraw/zinc/11/64/24/583116424.db2.gz NAADKUWABHVMBC-UHFFFAOYSA-N 0 0 178.239 0.920 20 30 ACEDRN C=CCON=Cc1cnnn1CC 841641044 583116551 /nfs/dbraw/zinc/11/65/51/583116551.db2.gz LCSFXOZKOJIIJC-UHFFFAOYSA-N 0 0 180.211 0.835 20 30 ACEDRN C#CCON=C1C[C@@H](OCC)[C@@H]1OC 841639238 583116568 /nfs/dbraw/zinc/11/65/68/583116568.db2.gz NQAXDIBETXTZKE-NXEZZACHSA-N 0 0 197.234 0.816 20 30 ACEDRN C#CCNN=C1C[C@@H](OCC)[C@@H]1OC 841641734 583116578 /nfs/dbraw/zinc/11/65/78/583116578.db2.gz UEJNPVYCSNUOTC-NXEZZACHSA-N 0 0 196.250 0.389 20 30 ACEDRN OCCNN=C1CCC[C@@H]2C[C@H]12 841641221 583116583 /nfs/dbraw/zinc/11/65/83/583116583.db2.gz SHPBPFFLXVXZTF-SFYZADRCSA-N 0 0 168.240 0.744 20 30 ACEDRN C#CCNN=C1C[C@@H](C)n2ncnc21 841641095 583116636 /nfs/dbraw/zinc/11/66/36/583116636.db2.gz NAMCEIBOIQKFRB-SSDOTTSWSA-N 0 0 189.222 0.170 20 30 ACEDRN C=CCON=C[C@]1(OC)CCOC1 841641778 583116657 /nfs/dbraw/zinc/11/66/57/583116657.db2.gz VYVOORDOTIRFHF-SECBINFHSA-N 0 0 185.223 0.980 20 30 ACEDRN C#CCNN=Cc1cnc(CC)nc1 841640332 583116663 /nfs/dbraw/zinc/11/66/63/583116663.db2.gz FEFOPIVODDTEQF-UHFFFAOYSA-N 0 0 188.234 0.596 20 30 ACEDRN C#CCNN=Cc1cc(C)nn1C 841641420 583116669 /nfs/dbraw/zinc/11/66/69/583116669.db2.gz QMWCXWGBKLTKRI-UHFFFAOYSA-N 0 0 176.223 0.285 20 30 ACEDRN C[C@H](O)CNN=C1COC(C)(C)C1 841639594 583116671 /nfs/dbraw/zinc/11/66/71/583116671.db2.gz BDHNPNPPWUCUBD-ZETCQYMHSA-N 0 0 186.255 0.512 20 30 ACEDRN C#CCNN=C1C[C@H](C)n2ncnc21 841641096 583116735 /nfs/dbraw/zinc/11/67/35/583116735.db2.gz NAMCEIBOIQKFRB-ZETCQYMHSA-N 0 0 189.222 0.170 20 30 ACEDRN C#CCON=Cc1cc(C)on1 841640172 583116737 /nfs/dbraw/zinc/11/67/37/583116737.db2.gz XTFCVXYBZGJWCR-UHFFFAOYSA-N 0 0 164.164 0.967 20 30 ACEDRN C#CCON=Cc1cc(C)nn1C 841639285 583116837 /nfs/dbraw/zinc/11/68/37/583116837.db2.gz PEKNKXBCLUTFAM-UHFFFAOYSA-N 0 0 177.207 0.712 20 30 ACEDRN C#CCNN=Cc1cc(C)on1 841641804 583116919 /nfs/dbraw/zinc/11/69/19/583116919.db2.gz WXBVCDPWWPDEIU-UHFFFAOYSA-N 0 0 163.180 0.540 20 30 ACEDRN C[C@@H](O)CNN=C1COC(C)(C)C1 841639592 583116944 /nfs/dbraw/zinc/11/69/44/583116944.db2.gz BDHNPNPPWUCUBD-SSDOTTSWSA-N 0 0 186.255 0.512 20 30 ACEDRN C#CCON=C(C)c1ccn(C)n1 841639166 583116946 /nfs/dbraw/zinc/11/69/46/583116946.db2.gz MAEQXPPXPTYOCY-UHFFFAOYSA-N 0 0 177.207 0.794 20 30 ACEDRN CC(C)OCCON=Cc1cnon1 841642270 583116970 /nfs/dbraw/zinc/11/69/70/583116970.db2.gz MDUYLCQVHQFKTG-UHFFFAOYSA-N 0 0 199.210 0.845 20 30 ACEDRN C(=NOCC1CC1)c1cnon1 841640487 583117014 /nfs/dbraw/zinc/11/70/14/583117014.db2.gz KHGCBDVWWMIFNG-UHFFFAOYSA-N 0 0 167.168 0.830 20 30 ACEDRN C=CCON=C[C@@]1(OC)CCOC1 841641779 583117020 /nfs/dbraw/zinc/11/70/20/583117020.db2.gz VYVOORDOTIRFHF-VIFPVBQESA-N 0 0 185.223 0.980 20 30 ACEDRN C[C@H]1CSCC1N=NC1=NCCN1 841659044 583117203 /nfs/dbraw/zinc/11/72/03/583117203.db2.gz HVYXPQTWWSAAFE-LURJTMIESA-N 0 0 198.295 0.274 20 30 ACEDRN CCC(N=NC1=NCCN1)[C@H]1C[C@H]1C 841658609 583117236 /nfs/dbraw/zinc/11/72/36/583117236.db2.gz BUWVUYVYQXEPGY-SFYZADRCSA-N 0 0 194.282 0.957 20 30 ACEDRN CC1(C)OCCC1N=NC1=NCCN1 841659107 583117258 /nfs/dbraw/zinc/11/72/58/583117258.db2.gz IDSLMGOREBWURG-UHFFFAOYSA-N 0 0 196.254 0.090 20 30 ACEDRN C[C@@H](O)CN(C)N=C1C[C@@H](C)N(C)C1 841649354 583117264 /nfs/dbraw/zinc/11/72/64/583117264.db2.gz AZKDCNVUYLAYCZ-RKDXNWHRSA-N 0 0 199.298 0.379 20 30 ACEDRN C[C@H]1CC(N=NC2=NCCN2)[C@@H](C)O1 841658587 583117288 /nfs/dbraw/zinc/11/72/88/583117288.db2.gz BHQSLZZHLOGCEF-NKWVEPMBSA-N 0 0 196.254 0.089 20 30 ACEDRN CC(C)C(N=NC1=NCCN1)C1CC1 841658458 583117290 /nfs/dbraw/zinc/11/72/90/583117290.db2.gz BPTCYWCOBKLSEC-UHFFFAOYSA-N 0 0 194.282 0.957 20 30 ACEDRN C[C@H](O)CN(C)N=Cc1ccn(C)c1 841653657 583117292 /nfs/dbraw/zinc/11/72/92/583117292.db2.gz WFGFEWOPCVEZJU-VIFPVBQESA-N 0 0 195.266 0.672 20 30 ACEDRN C[C@H]1CC(=NN(C)C[C@@H](C)O)CN1C 841649352 583117296 /nfs/dbraw/zinc/11/72/96/583117296.db2.gz AZKDCNVUYLAYCZ-DTWKUNHWSA-N 0 0 199.298 0.379 20 30 ACEDRN CCC(CC)CN=NC1=NCCN1 841662890 583117299 /nfs/dbraw/zinc/11/72/99/583117299.db2.gz TZGBDUWONMAPMU-UHFFFAOYSA-N 0 0 182.271 0.957 20 30 ACEDRN C[C@@H](O)CN(C)N=Cc1ccn(C)c1 841653656 583117301 /nfs/dbraw/zinc/11/73/01/583117301.db2.gz WFGFEWOPCVEZJU-SECBINFHSA-N 0 0 195.266 0.672 20 30 ACEDRN C[C@H]1CN(C)CC1=NN(C)C[C@@H](C)O 841650639 583117302 /nfs/dbraw/zinc/11/73/02/583117302.db2.gz KNKBJWQHBKXYPB-DTWKUNHWSA-N 0 0 199.298 0.237 20 30 ACEDRN COCC(N=NC1=NCCN1)C(C)C 841658783 583117359 /nfs/dbraw/zinc/11/73/59/583117359.db2.gz JEWJAUJPVKBFKM-UHFFFAOYSA-N 0 0 198.270 0.194 20 30 ACEDRN C[C@@H](O)CN(C)N=CC1CC1 841653421 583117402 /nfs/dbraw/zinc/11/74/02/583117402.db2.gz URTGLARISACYBP-SSDOTTSWSA-N 0 0 156.229 0.695 20 30 ACEDRN C[C@@H]1CC(N=NC2=NCCN2)[C@@H](C)O1 841658588 583117507 /nfs/dbraw/zinc/11/75/07/583117507.db2.gz BHQSLZZHLOGCEF-RNFRBKRXSA-N 0 0 196.254 0.089 20 30 ACEDRN CCOCCC=NN(C)C[C@@H](C)O 841652959 583117553 /nfs/dbraw/zinc/11/75/53/583117553.db2.gz ZGDAVAOXJTYJBQ-SECBINFHSA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@H](O)CN(C)N=C1C[C@H](C)N(C)C1 841649353 583117562 /nfs/dbraw/zinc/11/75/62/583117562.db2.gz AZKDCNVUYLAYCZ-IUCAKERBSA-N 0 0 199.298 0.379 20 30 ACEDRN C[C@H](O)CN(C)N=C1CN(C)C[C@H]1C 841650638 583117569 /nfs/dbraw/zinc/11/75/69/583117569.db2.gz KNKBJWQHBKXYPB-BDAKNGLRSA-N 0 0 199.298 0.237 20 30 ACEDRN C[C@H](O)CN(C)N=C1CN(C)C[C@@H]1C 841650640 583117584 /nfs/dbraw/zinc/11/75/84/583117584.db2.gz KNKBJWQHBKXYPB-IUCAKERBSA-N 0 0 199.298 0.237 20 30 ACEDRN CCC(N=NC1=NCCN1)[C@H]1C[C@@H]1C 841658611 583117592 /nfs/dbraw/zinc/11/75/92/583117592.db2.gz BUWVUYVYQXEPGY-YUMQZZPRSA-N 0 0 194.282 0.957 20 30 ACEDRN C[C@H]1CC(N=NC2=NCCN2)[C@H](C)O1 841658586 583117601 /nfs/dbraw/zinc/11/76/01/583117601.db2.gz BHQSLZZHLOGCEF-BQBZGAKWSA-N 0 0 196.254 0.089 20 30 ACEDRN C1=CC[C@H](CN=NC2=NCCN2)CC1 841661952 583117623 /nfs/dbraw/zinc/11/76/23/583117623.db2.gz PIAOQWRVXBERSI-VIFPVBQESA-N 0 0 192.266 0.877 20 30 ACEDRN C[C@@H]1SCCC1N=NC1=NCCN1 841658704 583117645 /nfs/dbraw/zinc/11/76/45/583117645.db2.gz DGKAPYVNFJOGHB-LURJTMIESA-N 0 0 198.295 0.417 20 30 ACEDRN CCOCCC=NN(C)C[C@H](C)O 841652963 583117649 /nfs/dbraw/zinc/11/76/49/583117649.db2.gz ZGDAVAOXJTYJBQ-VIFPVBQESA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@H](O)CN(C)N=CC1CC1 841653429 583117652 /nfs/dbraw/zinc/11/76/52/583117652.db2.gz URTGLARISACYBP-ZETCQYMHSA-N 0 0 156.229 0.695 20 30 ACEDRN C[C@@H](O)CN(C)N=C1CN(C)C[C@H]1C 841650641 583117659 /nfs/dbraw/zinc/11/76/59/583117659.db2.gz KNKBJWQHBKXYPB-RKDXNWHRSA-N 0 0 199.298 0.237 20 30 ACEDRN CC1(C=NN2CCC[C@H]2CO)COC1 841657144 583117669 /nfs/dbraw/zinc/11/76/69/583117669.db2.gz GUJJJXJPVAQKGL-VIFPVBQESA-N 0 0 198.266 0.465 20 30 ACEDRN CC(C)C=NN(C)C[C@H](C)O 841650783 583117756 /nfs/dbraw/zinc/11/77/56/583117756.db2.gz MMKFRHPBCZMRCP-QMMMGPOBSA-N 0 0 158.245 0.941 20 30 ACEDRN C[C@@H]1CSCC1N=NC1=NCCN1 841659045 583117795 /nfs/dbraw/zinc/11/77/95/583117795.db2.gz HVYXPQTWWSAAFE-ZCFIWIBFSA-N 0 0 198.295 0.274 20 30 ACEDRN C[C@H](O)CN(C)N=C1C[C@@H](C)N(C)C1 841649351 583117806 /nfs/dbraw/zinc/11/78/06/583117806.db2.gz AZKDCNVUYLAYCZ-BDAKNGLRSA-N 0 0 199.298 0.379 20 30 ACEDRN CCC(N=NC1=NCCN1)[C@@H]1C[C@@H]1C 841658608 583117837 /nfs/dbraw/zinc/11/78/37/583117837.db2.gz BUWVUYVYQXEPGY-JGVFFNPUSA-N 0 0 194.282 0.957 20 30 ACEDRN CC1(C=NN2CCC[C@@H]2CO)COC1 841657143 583117886 /nfs/dbraw/zinc/11/78/86/583117886.db2.gz GUJJJXJPVAQKGL-SECBINFHSA-N 0 0 198.266 0.465 20 30 ACEDRN C[C@H]1SCCC1N=NC1=NCCN1 841658709 583117906 /nfs/dbraw/zinc/11/79/06/583117906.db2.gz DGKAPYVNFJOGHB-ZCFIWIBFSA-N 0 0 198.295 0.417 20 30 ACEDRN CC(C)C=NN(C)C[C@@H](C)O 841650770 583117917 /nfs/dbraw/zinc/11/79/17/583117917.db2.gz MMKFRHPBCZMRCP-MRVPVSSYSA-N 0 0 158.245 0.941 20 30 ACEDRN CC1(C)CC(N=NC2=NCCN2)CO1 841659564 583117920 /nfs/dbraw/zinc/11/79/20/583117920.db2.gz LLFSLDBTGIQDGN-UHFFFAOYSA-N 0 0 196.254 0.090 20 30 ACEDRN C[C@@H]1O[C@H](C)CC1N=NC1=NCCN1 841658589 583117933 /nfs/dbraw/zinc/11/79/33/583117933.db2.gz BHQSLZZHLOGCEF-RQJHMYQMSA-N 0 0 196.254 0.089 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@@H](CC)OC 842099800 583120687 /nfs/dbraw/zinc/12/06/87/583120687.db2.gz MJLKMGMIPGJKQG-SFYZADRCSA-N 0 0 188.223 0.502 20 30 ACEDRN C#C[C@@H](CC)NC(=O)OC 104625690 583120840 /nfs/dbraw/zinc/12/08/40/583120840.db2.gz WEQUQWCJSKUDGB-LURJTMIESA-N 0 0 141.170 0.754 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@H](CC)OC 842099801 583120928 /nfs/dbraw/zinc/12/09/28/583120928.db2.gz MJLKMGMIPGJKQG-YUMQZZPRSA-N 0 0 188.223 0.502 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@@H](CC)OC 842099798 583121022 /nfs/dbraw/zinc/12/10/22/583121022.db2.gz MJLKMGMIPGJKQG-HTQZYQBOSA-N 0 0 188.223 0.502 20 30 ACEDRN C=CCOCCONC(=O)C1CC1 842107188 583121060 /nfs/dbraw/zinc/12/10/60/583121060.db2.gz PXHZIOPRYYFQCG-UHFFFAOYSA-N 0 0 185.223 0.647 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@H](CC)OC 842099799 583121119 /nfs/dbraw/zinc/12/11/19/583121119.db2.gz MJLKMGMIPGJKQG-JGVFFNPUSA-N 0 0 188.223 0.502 20 30 ACEDRN C#CCN(CC#N)C[C@@H](CC)OC 842158057 583121530 /nfs/dbraw/zinc/12/15/30/583121530.db2.gz IJYAEYXKDZQBFQ-SNVBAGLBSA-N 0 0 180.251 0.870 20 30 ACEDRN C#CCOC(=O)C(CC)(CC)CO 842109054 583121589 /nfs/dbraw/zinc/12/15/89/583121589.db2.gz GRRAWGLNVDHOSQ-UHFFFAOYSA-N 0 0 184.235 0.962 20 30 ACEDRN C=C[C@H](NC(CF)CF)C(=O)OC 842147195 583121606 /nfs/dbraw/zinc/12/16/06/583121606.db2.gz CJYLLZRRELIFSE-ZETCQYMHSA-N 0 0 193.193 0.611 20 30 ACEDRN CC#CCCONC(=O)C1CC1 842109715 583121616 /nfs/dbraw/zinc/12/16/16/583121616.db2.gz XQNSJKSZDHPHOM-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN CCC(CC)(CO)C(=O)OCC#N 842109605 583121712 /nfs/dbraw/zinc/12/17/12/583121712.db2.gz SLVUFSBGWODJHT-UHFFFAOYSA-N 0 0 185.223 0.852 20 30 ACEDRN C=C[C@@H](NC(CF)CF)C(=O)OC 842147194 583121778 /nfs/dbraw/zinc/12/17/78/583121778.db2.gz CJYLLZRRELIFSE-SSDOTTSWSA-N 0 0 193.193 0.611 20 30 ACEDRN CC#CCONC(=O)C1CCC1 842116874 583121921 /nfs/dbraw/zinc/12/19/21/583121921.db2.gz VQOZNWHAMNEZQB-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN C#CCN(CC#N)C[C@H](CC)OC 842158052 583121988 /nfs/dbraw/zinc/12/19/88/583121988.db2.gz IJYAEYXKDZQBFQ-JTQLQIEISA-N 0 0 180.251 0.870 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](CC)[C@H](C)O 842233763 583122275 /nfs/dbraw/zinc/12/22/75/583122275.db2.gz WILZLUDVMWWMHS-VHSXEESVSA-N 0 0 197.278 0.875 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](CC)[C@@H](C)O 842233765 583122287 /nfs/dbraw/zinc/12/22/87/583122287.db2.gz WILZLUDVMWWMHS-ZJUUUORDSA-N 0 0 197.278 0.875 20 30 ACEDRN C=CCON1C(=O)N[C@@](C)(CC)C1=O 842254486 583122365 /nfs/dbraw/zinc/12/23/65/583122365.db2.gz KAZPBYGXIDGRJH-VIFPVBQESA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCCCNC(=O)[C@H](CC)[C@H](C)O 842232241 583122378 /nfs/dbraw/zinc/12/23/78/583122378.db2.gz FAOUCDFHNDSUST-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](CC)[C@@H](C)O 842233761 583122409 /nfs/dbraw/zinc/12/24/09/583122409.db2.gz WILZLUDVMWWMHS-NXEZZACHSA-N 0 0 197.278 0.875 20 30 ACEDRN C=CCC[C@H]1NC(=O)N(OCC)C1=O 842239425 583122472 /nfs/dbraw/zinc/12/24/72/583122472.db2.gz FRXHTRSHFYXVJX-SSDOTTSWSA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1COC(=O)C1 867287056 583122489 /nfs/dbraw/zinc/12/24/89/583122489.db2.gz CODFNOOQOODPBR-ZETCQYMHSA-N 0 0 197.190 0.051 20 30 ACEDRN C#CCCCNC(=O)[C@@H](CC)[C@@H](C)O 842232243 583122516 /nfs/dbraw/zinc/12/25/16/583122516.db2.gz FAOUCDFHNDSUST-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C=CCONC(=O)[C@@H](CC)[C@H](C)O 842264614 583122553 /nfs/dbraw/zinc/12/25/53/583122553.db2.gz AOUMNEMYKOXDIF-YUMQZZPRSA-N 0 0 187.239 0.627 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CC)[C@@H](C)O 842251363 583122570 /nfs/dbraw/zinc/12/25/70/583122570.db2.gz PZJZVZCEOQZTCU-YIZRAAEISA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCON1C(=O)N[C@@H](C(C)C)C1=O 842253978 583122577 /nfs/dbraw/zinc/12/25/77/583122577.db2.gz FFPWJLGWYJHYHG-ZETCQYMHSA-N 0 0 198.222 0.680 20 30 ACEDRN CCONC(=O)NCC1(C#N)CCC1 842182480 583122613 /nfs/dbraw/zinc/12/26/13/583122613.db2.gz NXSXDTDHWFDWDL-UHFFFAOYSA-N 0 0 197.238 0.931 20 30 ACEDRN CC#CCCNC(=O)OC 104711677 583122627 /nfs/dbraw/zinc/12/26/27/583122627.db2.gz IYFXMJDUSIZQHW-UHFFFAOYSA-N 0 0 141.170 0.756 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](CC)[C@H](C)O 842255480 583122631 /nfs/dbraw/zinc/12/26/31/583122631.db2.gz CTFCOQAAIIQROH-AEJSXWLSSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCN(C)C(=O)[C@H](CC)[C@H](C)O 842258745 583122661 /nfs/dbraw/zinc/12/26/61/583122661.db2.gz RQEDOXNNSOMTBO-DTWKUNHWSA-N 0 0 183.251 0.485 20 30 ACEDRN C=CCON1C(=O)N[C@](C)(CC)C1=O 842254485 583122671 /nfs/dbraw/zinc/12/26/71/583122671.db2.gz KAZPBYGXIDGRJH-SECBINFHSA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCN(C)C(=O)[C@H](CC)[C@@H](C)O 842258747 583122700 /nfs/dbraw/zinc/12/27/00/583122700.db2.gz RQEDOXNNSOMTBO-RKDXNWHRSA-N 0 0 183.251 0.485 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CC)[C@H](C)O 842251360 583122703 /nfs/dbraw/zinc/12/27/03/583122703.db2.gz PZJZVZCEOQZTCU-CIUDSAMLSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](CC)[C@H](C)O 842233762 583122717 /nfs/dbraw/zinc/12/27/17/583122717.db2.gz WILZLUDVMWWMHS-UWVGGRQHSA-N 0 0 197.278 0.875 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](CC)[C@@H](C)O 842255482 583122736 /nfs/dbraw/zinc/12/27/36/583122736.db2.gz CTFCOQAAIIQROH-BBBLOLIVSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](CC)[C@@H](C)O 842258743 583122745 /nfs/dbraw/zinc/12/27/45/583122745.db2.gz RQEDOXNNSOMTBO-BDAKNGLRSA-N 0 0 183.251 0.485 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CC)[C@H](C)O 842251362 583122748 /nfs/dbraw/zinc/12/27/48/583122748.db2.gz PZJZVZCEOQZTCU-XHNCKOQMSA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCON1C(=O)N[C@@H](CCC)C1=O 842254249 583122751 /nfs/dbraw/zinc/12/27/51/583122751.db2.gz GMIYAHMYAKWMCY-ZETCQYMHSA-N 0 0 198.222 0.825 20 30 ACEDRN C=CCN1CC(=O)N(OC(C)C)C1=O 842250951 583122798 /nfs/dbraw/zinc/12/27/98/583122798.db2.gz ZZAXKDNKPLQQQP-UHFFFAOYSA-N 0 0 198.222 0.777 20 30 ACEDRN C#CCCCNC(=O)[C@@H](CC)[C@H](C)O 842232239 583122809 /nfs/dbraw/zinc/12/28/09/583122809.db2.gz FAOUCDFHNDSUST-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](CC)[C@H](C)O 842255485 583122829 /nfs/dbraw/zinc/12/28/29/583122829.db2.gz CTFCOQAAIIQROH-IVZWLZJFSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCONC(=O)[C@H](CC)[C@@H](C)O 842264611 583122848 /nfs/dbraw/zinc/12/28/48/583122848.db2.gz AOUMNEMYKOXDIF-HTQZYQBOSA-N 0 0 187.239 0.627 20 30 ACEDRN C=CCON1C(=O)N[C@H](C(C)C)C1=O 842253977 583122851 /nfs/dbraw/zinc/12/28/51/583122851.db2.gz FFPWJLGWYJHYHG-SSDOTTSWSA-N 0 0 198.222 0.680 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](CC)[C@@H](C)O 842255487 583122855 /nfs/dbraw/zinc/12/28/55/583122855.db2.gz CTFCOQAAIIQROH-OPRDCNLKSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCON1C(=O)N[C@H](CCC)C1=O 842254248 583122864 /nfs/dbraw/zinc/12/28/64/583122864.db2.gz GMIYAHMYAKWMCY-SSDOTTSWSA-N 0 0 198.222 0.825 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CC)[C@@H](C)O 842251361 583122867 /nfs/dbraw/zinc/12/28/67/583122867.db2.gz PZJZVZCEOQZTCU-DJLDLDEBSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](CC)[C@H](C)O 842258746 583122871 /nfs/dbraw/zinc/12/28/71/583122871.db2.gz RQEDOXNNSOMTBO-IUCAKERBSA-N 0 0 183.251 0.485 20 30 ACEDRN C=CCONC(=O)[C@@H](CC)[C@@H](C)O 842264613 583122873 /nfs/dbraw/zinc/12/28/73/583122873.db2.gz AOUMNEMYKOXDIF-SFYZADRCSA-N 0 0 187.239 0.627 20 30 ACEDRN C=CCC[C@@H]1NC(=O)N(OCC)C1=O 842239426 583122885 /nfs/dbraw/zinc/12/28/85/583122885.db2.gz FRXHTRSHFYXVJX-ZETCQYMHSA-N 0 0 198.222 0.825 20 30 ACEDRN C=CCONC(=O)[C@H](CC)[C@H](C)O 842264612 583122886 /nfs/dbraw/zinc/12/28/86/583122886.db2.gz AOUMNEMYKOXDIF-JGVFFNPUSA-N 0 0 187.239 0.627 20 30 ACEDRN C#CCCCNC(=O)[C@H](CC)[C@@H](C)O 842232112 583122910 /nfs/dbraw/zinc/12/29/10/583122910.db2.gz FAOUCDFHNDSUST-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN CCN(CCO)N=Cc1ccn(C)n1 842537529 583123095 /nfs/dbraw/zinc/12/30/95/583123095.db2.gz BGRQMNMOBXZQPA-UHFFFAOYSA-N 0 0 196.254 0.068 20 30 ACEDRN C#C[C@@H](CC)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 842339720 583123158 /nfs/dbraw/zinc/12/31/58/583123158.db2.gz WNXFWANGAKQPJD-XLPZGREQSA-N 0 0 197.190 0.607 20 30 ACEDRN C#C[C@H](C)OC(=O)c1c(C)cnn1C 842311250 583123248 /nfs/dbraw/zinc/12/32/48/583123248.db2.gz RMZLQPSSCWUNLQ-QMMMGPOBSA-N 0 0 192.218 0.907 20 30 ACEDRN C#C[C@H](CC)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 842339718 583123331 /nfs/dbraw/zinc/12/33/31/583123331.db2.gz WNXFWANGAKQPJD-BWZBUEFSSA-N 0 0 197.190 0.607 20 30 ACEDRN C=C[C@@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 842341229 583123376 /nfs/dbraw/zinc/12/33/76/583123376.db2.gz WFKCIGZTLZCQQI-FSDSQADBSA-N 0 0 185.179 0.769 20 30 ACEDRN C#C[C@@H](C)OC(=O)c1c(C)cnn1C 842311249 583123432 /nfs/dbraw/zinc/12/34/32/583123432.db2.gz RMZLQPSSCWUNLQ-MRVPVSSYSA-N 0 0 192.218 0.907 20 30 ACEDRN C[C@H](C#N)COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 842325347 583123465 /nfs/dbraw/zinc/12/34/65/583123465.db2.gz XIFRQMLCNPNVBA-FSDSQADBSA-N 0 0 198.178 0.354 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccnn1C 842543277 583125611 /nfs/dbraw/zinc/12/56/11/583125611.db2.gz HVASNZBLTLZSLF-QMMMGPOBSA-N 0 0 196.254 0.067 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 842311892 583123516 /nfs/dbraw/zinc/12/35/16/583123516.db2.gz YZNFGGWLJJYCGO-FSDSQADBSA-N 0 0 183.163 0.217 20 30 ACEDRN C[C@@H](C#N)COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 842325348 583123558 /nfs/dbraw/zinc/12/35/58/583123558.db2.gz XIFRQMLCNPNVBA-RRKCRQDMSA-N 0 0 198.178 0.354 20 30 ACEDRN CCN(CCO)N=Cc1ncc[nH]1 842534735 583123603 /nfs/dbraw/zinc/12/36/03/583123603.db2.gz DZZFHDAJRLUHNO-UHFFFAOYSA-N 0 0 182.227 0.058 20 30 ACEDRN CCN(CCO)N=C(C)[C@@H](C)OC 842539262 583125377 /nfs/dbraw/zinc/12/53/77/583125377.db2.gz VZEHCYNXWJYPRE-SECBINFHSA-N 0 0 188.271 0.711 20 30 ACEDRN Cn1ncnc1C=NNCC(F)F 842526841 583123871 /nfs/dbraw/zinc/12/38/71/583123871.db2.gz FEHPVIFYRBMGRN-UHFFFAOYSA-N 0 0 189.169 0.004 20 30 ACEDRN CCN(CCO)N=Cc1ccco1 842535237 583123925 /nfs/dbraw/zinc/12/39/25/583123925.db2.gz GYFNORWMQNTHLP-UHFFFAOYSA-N 0 0 182.223 0.928 20 30 ACEDRN CON=Cc1nccc(OC)n1 842525771 583123930 /nfs/dbraw/zinc/12/39/30/583123930.db2.gz WBBZCPQIKQKSBK-UHFFFAOYSA-N 0 0 167.168 0.466 20 30 ACEDRN C[C@H]1CC(=NNC[C@@H](C)C#N)CO1 842527607 583124018 /nfs/dbraw/zinc/12/40/18/583124018.db2.gz CTNICGUKSKOIKH-YUMQZZPRSA-N 0 0 181.239 0.900 20 30 ACEDRN COc1ccnc(C=NNC2CC2)n1 842529696 583124036 /nfs/dbraw/zinc/12/40/36/583124036.db2.gz HKRJYRIYNXYVLI-UHFFFAOYSA-N 0 0 192.222 0.571 20 30 ACEDRN C[C@@H](CO)NN=C1CO[C@@H](C)C1 842528761 583124044 /nfs/dbraw/zinc/12/40/44/583124044.db2.gz UKTUJUSKTQYGHH-BQBZGAKWSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@@H](CO)NN=C1CO[C@H](C)C1 842528765 583124075 /nfs/dbraw/zinc/12/40/75/583124075.db2.gz UKTUJUSKTQYGHH-NKWVEPMBSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@H](C#N)CNN=C1CO[C@H](C)C1 842527601 583124100 /nfs/dbraw/zinc/12/41/00/583124100.db2.gz CTNICGUKSKOIKH-HTQZYQBOSA-N 0 0 181.239 0.900 20 30 ACEDRN CNC(=S)NN=C1CO[C@H](C)C1 842521775 583124136 /nfs/dbraw/zinc/12/41/36/583124136.db2.gz FAORDEFCWWELCH-RXMQYKEDSA-N 0 0 187.268 0.245 20 30 ACEDRN C[C@@H]1CC(=NN2CCN(C)CC2)CO1 842522743 583124145 /nfs/dbraw/zinc/12/41/45/583124145.db2.gz PSEFDEDKKWVHKR-SECBINFHSA-N 0 0 197.282 0.399 20 30 ACEDRN COCCON=C1CO[C@@H](C)C1 842527288 583124209 /nfs/dbraw/zinc/12/42/09/583124209.db2.gz HXUNPGOICNWHHK-ZETCQYMHSA-N 0 0 173.212 0.814 20 30 ACEDRN C[C@@H]1CC(=NNC2CCOCC2)CO1 842527258 583124220 /nfs/dbraw/zinc/12/42/20/583124220.db2.gz HJDZJAGKONRXAM-MRVPVSSYSA-N 0 0 198.266 0.920 20 30 ACEDRN CCOC(=O)c1cc(C=NOC)[nH]n1 842526015 583124236 /nfs/dbraw/zinc/12/42/36/583124236.db2.gz ZTWNKJYLTCBWAE-UHFFFAOYSA-N 0 0 197.194 0.567 20 30 ACEDRN CCON=Cc1nccc(OC)n1 842525098 583124265 /nfs/dbraw/zinc/12/42/65/583124265.db2.gz JQVVTRYYOGGIJD-UHFFFAOYSA-N 0 0 181.195 0.856 20 30 ACEDRN C[C@@H](C#N)CNN=C1CO[C@H](C)C1 842527603 583124267 /nfs/dbraw/zinc/12/42/67/583124267.db2.gz CTNICGUKSKOIKH-JGVFFNPUSA-N 0 0 181.239 0.900 20 30 ACEDRN CCCNN=Cc1nccc(OC)n1 842523863 583124271 /nfs/dbraw/zinc/12/42/71/583124271.db2.gz BCGVJYYIQSJSOV-UHFFFAOYSA-N 0 0 194.238 0.819 20 30 ACEDRN C[C@H]1CC(=NNC2CCOCC2)CO1 842527259 583124286 /nfs/dbraw/zinc/12/42/86/583124286.db2.gz HJDZJAGKONRXAM-QMMMGPOBSA-N 0 0 198.266 0.920 20 30 ACEDRN CC(C)CON=Cc1ncnn1C 842529441 583124288 /nfs/dbraw/zinc/12/42/88/583124288.db2.gz ZEECOXVKMQSOSW-UHFFFAOYSA-N 0 0 182.227 0.822 20 30 ACEDRN C[C@H]1CC(=NN2CCOCC2)CO1 842519137 583124298 /nfs/dbraw/zinc/12/42/98/583124298.db2.gz HGIVPXBKFFQZJU-QMMMGPOBSA-N 0 0 184.239 0.483 20 30 ACEDRN Cn1ncnc1C=NOCCC1CC1 842533576 583124302 /nfs/dbraw/zinc/12/43/02/583124302.db2.gz ORUCQRCGASWALK-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN CCCCNN=Cc1ncnn1C 842524106 583124317 /nfs/dbraw/zinc/12/43/17/583124317.db2.gz JZRJKWRKGDRQGW-UHFFFAOYSA-N 0 0 181.243 0.539 20 30 ACEDRN Cn1ncnc1C=NNC1CCCC1 842526127 583124326 /nfs/dbraw/zinc/12/43/26/583124326.db2.gz LFJZKOZOYKNTFB-UHFFFAOYSA-N 0 0 193.254 0.681 20 30 ACEDRN C[C@H](C#N)CNN=C1CO[C@@H](C)C1 842527605 583124331 /nfs/dbraw/zinc/12/43/31/583124331.db2.gz CTNICGUKSKOIKH-SFYZADRCSA-N 0 0 181.239 0.900 20 30 ACEDRN CCON=Cc1ncnn1C 842525569 583124334 /nfs/dbraw/zinc/12/43/34/583124334.db2.gz SGPFTZNNROSOAZ-UHFFFAOYSA-N 0 0 154.173 0.186 20 30 ACEDRN C[C@H]1CC(=NN[C@H](C)CO)CO1 842528776 583124357 /nfs/dbraw/zinc/12/43/57/583124357.db2.gz UKTUJUSKTQYGHH-RQJHMYQMSA-N 0 0 172.228 0.122 20 30 ACEDRN Cc1c[nH]nc1C=NN(C)[C@@H](C)CO 842539935 583125432 /nfs/dbraw/zinc/12/54/32/583125432.db2.gz DWSFRCFSPLYVKT-QMMMGPOBSA-N 0 0 196.254 0.365 20 30 ACEDRN C[C@H](CO)NN=C1CO[C@H](C)C1 842528774 583124372 /nfs/dbraw/zinc/12/43/72/583124372.db2.gz UKTUJUSKTQYGHH-RNFRBKRXSA-N 0 0 172.228 0.122 20 30 ACEDRN CNC(=S)NN=C1CO[C@@H](C)C1 842521777 583124399 /nfs/dbraw/zinc/12/43/99/583124399.db2.gz FAORDEFCWWELCH-YFKPBYRVSA-N 0 0 187.268 0.245 20 30 ACEDRN C[C@H]1CC(=NN2CCN(C)CC2)CO1 842522748 583124408 /nfs/dbraw/zinc/12/44/08/583124408.db2.gz PSEFDEDKKWVHKR-VIFPVBQESA-N 0 0 197.282 0.399 20 30 ACEDRN C[C@H]1CC(=Nn2cnnc2)CO1 842522690 583124411 /nfs/dbraw/zinc/12/44/11/583124411.db2.gz OURCNPDPFHSKOT-LURJTMIESA-N 0 0 166.184 0.291 20 30 ACEDRN C[C@@H]1CC(=NN2CCOCC2)CO1 842519136 583124432 /nfs/dbraw/zinc/12/44/32/583124432.db2.gz HGIVPXBKFFQZJU-MRVPVSSYSA-N 0 0 184.239 0.483 20 30 ACEDRN CCC(CC)NN=Cc1ncnn1C 842527190 583124434 /nfs/dbraw/zinc/12/44/34/583124434.db2.gz KKIMLBJLYFEXCI-UHFFFAOYSA-N 0 0 195.270 0.927 20 30 ACEDRN COCCON=C1CO[C@H](C)C1 842527286 583124442 /nfs/dbraw/zinc/12/44/42/583124442.db2.gz HXUNPGOICNWHHK-SSDOTTSWSA-N 0 0 173.212 0.814 20 30 ACEDRN C[C@@H]1CC(=Nn2cnnc2)CO1 842522691 583124469 /nfs/dbraw/zinc/12/44/69/583124469.db2.gz OURCNPDPFHSKOT-ZCFIWIBFSA-N 0 0 166.184 0.291 20 30 ACEDRN CCN(CCO)N=C(C)c1cc[nH]n1 842537519 583124587 /nfs/dbraw/zinc/12/45/87/583124587.db2.gz ARKRPHZFKXIMRA-UHFFFAOYSA-N 0 0 196.254 0.448 20 30 ACEDRN CCN(CCO)N=Cc1ccnn1C 842534487 583124592 /nfs/dbraw/zinc/12/45/92/583124592.db2.gz OXNCTVPEWQGRTB-UHFFFAOYSA-N 0 0 196.254 0.068 20 30 ACEDRN C[C@H](O)CNN=C1CO[C@H](C)C1 842533369 583124609 /nfs/dbraw/zinc/12/46/09/583124609.db2.gz LSISQNGVUQRLKY-NKWVEPMBSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@@H]1CC(N=Nc2nccn2C)CO1 842531723 583124614 /nfs/dbraw/zinc/12/46/14/583124614.db2.gz KLHIKYOWIIPFKB-SSDOTTSWSA-N 0 0 194.238 0.997 20 30 ACEDRN COCCCON=Cc1ncnn1C 842533224 583124622 /nfs/dbraw/zinc/12/46/22/583124622.db2.gz NFSXZDCSPAAGFK-UHFFFAOYSA-N 0 0 198.226 0.202 20 30 ACEDRN COC[C@@H](C)NN=C1CO[C@@H](C)C1 842530791 583124635 /nfs/dbraw/zinc/12/46/35/583124635.db2.gz TWEDEDKSOWIIMP-SFYZADRCSA-N 0 0 186.255 0.776 20 30 ACEDRN CC[C@H](O)CNN=C1CO[C@H](C)C1 842533531 583124638 /nfs/dbraw/zinc/12/46/38/583124638.db2.gz ROIYBYQJRUFMAA-APPZFPTMSA-N 0 0 186.255 0.512 20 30 ACEDRN C=CCON=Cc1ncnn1C 842536250 583124641 /nfs/dbraw/zinc/12/46/41/583124641.db2.gz PKMUHNAAELYKPA-UHFFFAOYSA-N 0 0 166.184 0.352 20 30 ACEDRN C[C@H]1CC(=NNC[C@@H](C)O)CO1 842533372 583124647 /nfs/dbraw/zinc/12/46/47/583124647.db2.gz LSISQNGVUQRLKY-RQJHMYQMSA-N 0 0 172.228 0.122 20 30 ACEDRN CC[C@H](C)NN=Cc1ncnn1C 842530817 583124650 /nfs/dbraw/zinc/12/46/50/583124650.db2.gz AVKYFPBKUUWQKD-ZETCQYMHSA-N 0 0 181.243 0.537 20 30 ACEDRN C[C@H]1CC(=NN[C@@H]2CCOC2)CO1 842532233 583124661 /nfs/dbraw/zinc/12/46/61/583124661.db2.gz RKTLKVFENJAGRT-JGVFFNPUSA-N 0 0 184.239 0.530 20 30 ACEDRN C[C@@H]1CC(=NN[C@H]2CCOC2)CO1 842532234 583124676 /nfs/dbraw/zinc/12/46/76/583124676.db2.gz RKTLKVFENJAGRT-SFYZADRCSA-N 0 0 184.239 0.530 20 30 ACEDRN CCN(CCO)N=Cc1ccncc1 842535253 583124691 /nfs/dbraw/zinc/12/46/91/583124691.db2.gz HERJDZQPGRLJSB-UHFFFAOYSA-N 0 0 193.250 0.730 20 30 ACEDRN C[C@H](O)CN(C)N=C1CO[C@H](C)C1 842536194 583124719 /nfs/dbraw/zinc/12/47/19/583124719.db2.gz OFEGDNYPQASZMM-JGVFFNPUSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@H]1CC(=NN[C@H]2CCCOC2)CO1 842531761 583124728 /nfs/dbraw/zinc/12/47/28/583124728.db2.gz QNQNLDPUDNQDTR-IUCAKERBSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@H]1CC(=NN(C)C[C@@H](C)O)CO1 842536195 583124731 /nfs/dbraw/zinc/12/47/31/583124731.db2.gz OFEGDNYPQASZMM-SFYZADRCSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H]1CC(N=Nc2cnn(C)c2)CO1 842531966 583124735 /nfs/dbraw/zinc/12/47/35/583124735.db2.gz UGWALRWLCCCUFY-SSDOTTSWSA-N 0 0 194.238 0.997 20 30 ACEDRN CCN(CCO)N=Cc1ccccn1 842535200 583124742 /nfs/dbraw/zinc/12/47/42/583124742.db2.gz FUMLYWQHHLDSCL-UHFFFAOYSA-N 0 0 193.250 0.730 20 30 ACEDRN C[C@H]1CC(N=Nc2cnn(C)c2)CO1 842531967 583124754 /nfs/dbraw/zinc/12/47/54/583124754.db2.gz UGWALRWLCCCUFY-ZETCQYMHSA-N 0 0 194.238 0.997 20 30 ACEDRN C[C@H]1CC(=NN[C@@H]2CCC[C@H]2O)CO1 842535504 583124805 /nfs/dbraw/zinc/12/48/05/583124805.db2.gz JMGLEMBLJCJPQV-FXBDTBDDSA-N 0 0 198.266 0.654 20 30 ACEDRN C#CCNN=C1CO[C@@H](C)C1 842536551 583124808 /nfs/dbraw/zinc/12/48/08/583124808.db2.gz TYPIWVVMXBGKCE-ZETCQYMHSA-N 0 0 152.197 0.374 20 30 ACEDRN COCCCNN=C1CO[C@@H](C)C1 842532268 583124769 /nfs/dbraw/zinc/12/47/69/583124769.db2.gz SKJLJJOLPMUIAE-QMMMGPOBSA-N 0 0 186.255 0.777 20 30 ACEDRN Cn1ncnc1C=NOCC1CC1 842534234 583124779 /nfs/dbraw/zinc/12/47/79/583124779.db2.gz XASBCVGWCSRFKB-UHFFFAOYSA-N 0 0 180.211 0.576 20 30 ACEDRN CCC(COC)=NN(CC)CCO 842535243 583124820 /nfs/dbraw/zinc/12/48/20/583124820.db2.gz LTUWZIFABFWAHJ-UHFFFAOYSA-N 0 0 188.271 0.713 20 30 ACEDRN Cc1cc(C=NN(C)[C@H](C)CO)no1 842537442 583124828 /nfs/dbraw/zinc/12/48/28/583124828.db2.gz BARWNYMUZSWUEX-SSDOTTSWSA-N 0 0 197.238 0.630 20 30 ACEDRN CC[C@H](O)CNN=C1CO[C@@H](C)C1 842533533 583124831 /nfs/dbraw/zinc/12/48/31/583124831.db2.gz ROIYBYQJRUFMAA-CBAPKCEASA-N 0 0 186.255 0.512 20 30 ACEDRN COCCN(C)N=C1CO[C@@H](C)C1 842531173 583124837 /nfs/dbraw/zinc/12/48/37/583124837.db2.gz BJRDWUUVTXGDEB-QMMMGPOBSA-N 0 0 186.255 0.729 20 30 ACEDRN COC[C@@H](C)NN=C1CO[C@H](C)C1 842530788 583124847 /nfs/dbraw/zinc/12/48/47/583124847.db2.gz TWEDEDKSOWIIMP-HTQZYQBOSA-N 0 0 186.255 0.776 20 30 ACEDRN CCOCCON=Cc1ncnn1C 842530670 583124853 /nfs/dbraw/zinc/12/48/53/583124853.db2.gz ZZQJOEFMTYGEEB-UHFFFAOYSA-N 0 0 198.226 0.202 20 30 ACEDRN C[C@@H]1CC(=NN[C@@H]2CCC[C@H]2O)CO1 842535506 583124863 /nfs/dbraw/zinc/12/48/63/583124863.db2.gz JMGLEMBLJCJPQV-SZEHBUNVSA-N 0 0 198.266 0.654 20 30 ACEDRN CCN(CCO)N=Cc1cn(C)cn1 842537109 583124867 /nfs/dbraw/zinc/12/48/67/583124867.db2.gz MYMPNFIYMQOJNY-UHFFFAOYSA-N 0 0 196.254 0.068 20 30 ACEDRN C[C@H]1CC(N=Nc2cnnn2C)CO1 842532857 583124886 /nfs/dbraw/zinc/12/48/86/583124886.db2.gz DUGGNNIHTOFAHN-LURJTMIESA-N 0 0 195.226 0.392 20 30 ACEDRN C[C@@H]1CC(=NN[C@@H]2CCCOC2)CO1 842531762 583124890 /nfs/dbraw/zinc/12/48/90/583124890.db2.gz QNQNLDPUDNQDTR-RKDXNWHRSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@H](O)CNN=C1CO[C@@H](C)C1 842533367 583124893 /nfs/dbraw/zinc/12/48/93/583124893.db2.gz LSISQNGVUQRLKY-BQBZGAKWSA-N 0 0 172.228 0.122 20 30 ACEDRN C#CCNN=C1CO[C@H](C)C1 842536550 583124903 /nfs/dbraw/zinc/12/49/03/583124903.db2.gz TYPIWVVMXBGKCE-SSDOTTSWSA-N 0 0 152.197 0.374 20 30 ACEDRN CCN(CCO)N=C(C)c1ncc[nH]1 842537267 583124929 /nfs/dbraw/zinc/12/49/29/583124929.db2.gz UBLISJUWWSSOJW-UHFFFAOYSA-N 0 0 196.254 0.448 20 30 ACEDRN CCN(CCO)N=C(C)CCOC 842537525 583124948 /nfs/dbraw/zinc/12/49/48/583124948.db2.gz AYCFCVVTFCUGKF-UHFFFAOYSA-N 0 0 188.271 0.713 20 30 ACEDRN C#CCON=C1CO[C@@H](C)C1 842534051 583124951 /nfs/dbraw/zinc/12/49/51/583124951.db2.gz ZNAIVKOGQLSFQB-ZETCQYMHSA-N 0 0 153.181 0.801 20 30 ACEDRN COC[C@H](C)NN=C1CO[C@H](C)C1 842530789 583124965 /nfs/dbraw/zinc/12/49/65/583124965.db2.gz TWEDEDKSOWIIMP-JGVFFNPUSA-N 0 0 186.255 0.776 20 30 ACEDRN C[C@H]1CC(=NN[C@@H]2CCCOC2)CO1 842531760 583124980 /nfs/dbraw/zinc/12/49/80/583124980.db2.gz QNQNLDPUDNQDTR-DTWKUNHWSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@H]1CC(=NNC2CC2)CO1 842530632 583124990 /nfs/dbraw/zinc/12/49/90/583124990.db2.gz YJUURJXXXOPRMI-LURJTMIESA-N 0 0 154.213 0.903 20 30 ACEDRN CC[C@@H](O)CNN=C1CO[C@@H](C)C1 842533534 583124994 /nfs/dbraw/zinc/12/49/94/583124994.db2.gz ROIYBYQJRUFMAA-IONNQARKSA-N 0 0 186.255 0.512 20 30 ACEDRN Cc1cnc(C=NN(C)[C@@H](C)CO)o1 842537441 583124996 /nfs/dbraw/zinc/12/49/96/583124996.db2.gz BARILSFMRXQSMF-ZETCQYMHSA-N 0 0 197.238 0.630 20 30 ACEDRN C[C@H]1CC(=NN[C@H]2CCOC2)CO1 842532236 583125003 /nfs/dbraw/zinc/12/50/03/583125003.db2.gz RKTLKVFENJAGRT-YUMQZZPRSA-N 0 0 184.239 0.530 20 30 ACEDRN Cn1ncnc1C=NOCC(F)F 842530629 583125010 /nfs/dbraw/zinc/12/50/10/583125010.db2.gz YDLOKGPZUZRTGP-UHFFFAOYSA-N 0 0 190.153 0.431 20 30 ACEDRN CC[C@@H](C)NN=Cc1ncnn1C 842530815 583125023 /nfs/dbraw/zinc/12/50/23/583125023.db2.gz AVKYFPBKUUWQKD-SSDOTTSWSA-N 0 0 181.243 0.537 20 30 ACEDRN Cc1cc(C=NN(C)[C@@H](C)CO)no1 842537443 583125034 /nfs/dbraw/zinc/12/50/34/583125034.db2.gz BARWNYMUZSWUEX-ZETCQYMHSA-N 0 0 197.238 0.630 20 30 ACEDRN CCN(CCO)N=Cc1nc[nH]c1C 842537871 583125039 /nfs/dbraw/zinc/12/50/39/583125039.db2.gz DXEHGGRIEADDQZ-UHFFFAOYSA-N 0 0 196.254 0.366 20 30 ACEDRN C[C@@H]1CC(=NNC2CC2)CO1 842530636 583125051 /nfs/dbraw/zinc/12/50/51/583125051.db2.gz YJUURJXXXOPRMI-ZCFIWIBFSA-N 0 0 154.213 0.903 20 30 ACEDRN C[C@@H](O)CNN=C1CO[C@H](C)C1 842533370 583125072 /nfs/dbraw/zinc/12/50/72/583125072.db2.gz LSISQNGVUQRLKY-RNFRBKRXSA-N 0 0 172.228 0.122 20 30 ACEDRN CCN(CCO)N=C1CCOC1 842535588 583125087 /nfs/dbraw/zinc/12/50/87/583125087.db2.gz RDJPGRFBFBPGOG-UHFFFAOYSA-N 0 0 172.228 0.077 20 30 ACEDRN COC[C@H](C)NN=C1CO[C@@H](C)C1 842530792 583125091 /nfs/dbraw/zinc/12/50/91/583125091.db2.gz TWEDEDKSOWIIMP-YUMQZZPRSA-N 0 0 186.255 0.776 20 30 ACEDRN CCN(CCO)N=Cc1cccnc1 842536042 583125097 /nfs/dbraw/zinc/12/50/97/583125097.db2.gz OJPHADPLILXQEY-UHFFFAOYSA-N 0 0 193.250 0.730 20 30 ACEDRN CC(C)ON=Cc1ncnn1C 842535916 583125100 /nfs/dbraw/zinc/12/51/00/583125100.db2.gz JXPCSOSHTGMIEI-UHFFFAOYSA-N 0 0 168.200 0.574 20 30 ACEDRN C[C@@H]1CC(=NN[C@@H]2CCOC2)CO1 842532231 583125103 /nfs/dbraw/zinc/12/51/03/583125103.db2.gz RKTLKVFENJAGRT-HTQZYQBOSA-N 0 0 184.239 0.530 20 30 ACEDRN CCN(CCO)N=Cc1ccc[nH]1 842535820 583125134 /nfs/dbraw/zinc/12/51/34/583125134.db2.gz MMFUQLWOOVBQKC-UHFFFAOYSA-N 0 0 181.239 0.663 20 30 ACEDRN Cc1cnc(C=NN(C)[C@H](C)CO)o1 842537440 583125140 /nfs/dbraw/zinc/12/51/40/583125140.db2.gz BARILSFMRXQSMF-SSDOTTSWSA-N 0 0 197.238 0.630 20 30 ACEDRN COCCCNN=C1CO[C@H](C)C1 842532267 583125148 /nfs/dbraw/zinc/12/51/48/583125148.db2.gz SKJLJJOLPMUIAE-MRVPVSSYSA-N 0 0 186.255 0.777 20 30 ACEDRN COCCN(C)N=C1CO[C@H](C)C1 842531172 583125156 /nfs/dbraw/zinc/12/51/56/583125156.db2.gz BJRDWUUVTXGDEB-MRVPVSSYSA-N 0 0 186.255 0.729 20 30 ACEDRN CCOCC(C)=NN(CC)CCO 842534909 583125166 /nfs/dbraw/zinc/12/51/66/583125166.db2.gz IFHPIOWAFSXSPX-UHFFFAOYSA-N 0 0 188.271 0.713 20 30 ACEDRN CC[C@@H](O)CNN=C1CO[C@H](C)C1 842533536 583125175 /nfs/dbraw/zinc/12/51/75/583125175.db2.gz ROIYBYQJRUFMAA-VXNVDRBHSA-N 0 0 186.255 0.512 20 30 ACEDRN C[C@@H]1CC(N=Nc2cnnn2C)CO1 842532859 583125176 /nfs/dbraw/zinc/12/51/76/583125176.db2.gz DUGGNNIHTOFAHN-ZCFIWIBFSA-N 0 0 195.226 0.392 20 30 ACEDRN C[C@@H](O)CN(C)N=C1CO[C@H](C)C1 842536193 583125180 /nfs/dbraw/zinc/12/51/80/583125180.db2.gz OFEGDNYPQASZMM-HTQZYQBOSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@H](O)CN(C)N=C1CO[C@@H](C)C1 842536196 583125207 /nfs/dbraw/zinc/12/52/07/583125207.db2.gz OFEGDNYPQASZMM-YUMQZZPRSA-N 0 0 186.255 0.464 20 30 ACEDRN CCN(CCO)N=Cc1cnn(C)c1 842534586 583125212 /nfs/dbraw/zinc/12/52/12/583125212.db2.gz SMXFZZBOHRWBEX-UHFFFAOYSA-N 0 0 196.254 0.068 20 30 ACEDRN C[C@H]1CC(N=Nc2nccn2C)CO1 842531724 583125219 /nfs/dbraw/zinc/12/52/19/583125219.db2.gz KLHIKYOWIIPFKB-ZETCQYMHSA-N 0 0 194.238 0.997 20 30 ACEDRN C#CCON=C1CO[C@H](C)C1 842534045 583125231 /nfs/dbraw/zinc/12/52/31/583125231.db2.gz ZNAIVKOGQLSFQB-SSDOTTSWSA-N 0 0 153.181 0.801 20 30 ACEDRN C[C@@H]1CC(=NN[C@H]2CCCOC2)CO1 842531759 583125242 /nfs/dbraw/zinc/12/52/42/583125242.db2.gz QNQNLDPUDNQDTR-BDAKNGLRSA-N 0 0 198.266 0.920 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cc[nH]c1 842541344 583125346 /nfs/dbraw/zinc/12/53/46/583125346.db2.gz QUOGGSBGQYYDGN-MRVPVSSYSA-N 0 0 181.239 0.661 20 30 ACEDRN COCCC(C)=NN(C)[C@H](C)CO 842542218 583125350 /nfs/dbraw/zinc/12/53/50/583125350.db2.gz YLMQGDXAJAPZGZ-SECBINFHSA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cccnc1 842544071 583125365 /nfs/dbraw/zinc/12/53/65/583125365.db2.gz DWFOBCQMWGOZTL-VIFPVBQESA-N 0 0 193.250 0.728 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ncc[nH]1 842544486 583125386 /nfs/dbraw/zinc/12/53/86/583125386.db2.gz UEHKODPIHWWLTN-SSDOTTSWSA-N 0 0 182.227 0.056 20 30 ACEDRN CCN(CCO)N=C1CO[C@H](C)C1 842539415 583125418 /nfs/dbraw/zinc/12/54/18/583125418.db2.gz VOCKKCXQPPWASN-MRVPVSSYSA-N 0 0 186.255 0.465 20 30 ACEDRN CCN(CCO)N=Cc1nccs1 842538744 583125425 /nfs/dbraw/zinc/12/54/25/583125425.db2.gz ULXHDAUYSFYGDC-UHFFFAOYSA-N 0 0 199.279 0.791 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccc[nH]1 842543739 583125442 /nfs/dbraw/zinc/12/54/42/583125442.db2.gz AVYABFOSYNNMDC-MRVPVSSYSA-N 0 0 181.239 0.661 20 30 ACEDRN CCN(CCO)N=Cc1n[nH]cc1C 842538757 583125447 /nfs/dbraw/zinc/12/54/47/583125447.db2.gz UUIPWKXEVIPVKY-UHFFFAOYSA-N 0 0 196.254 0.366 20 30 ACEDRN CCOCC(C)=NN(C)[C@@H](C)CO 842541347 583125458 /nfs/dbraw/zinc/12/54/58/583125458.db2.gz QUXVVAKWTLIMQC-VIFPVBQESA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@H]1CN(C)CC1=NN(C)[C@H](C)CO 842540776 583125500 /nfs/dbraw/zinc/12/55/00/583125500.db2.gz MQHXTLSVCYWKMP-DTWKUNHWSA-N 0 0 199.298 0.237 20 30 ACEDRN Cc1c[nH]nc1C=NN(C)[C@H](C)CO 842539934 583125511 /nfs/dbraw/zinc/12/55/11/583125511.db2.gz DWSFRCFSPLYVKT-MRVPVSSYSA-N 0 0 196.254 0.365 20 30 ACEDRN CCCON=C1CCN(C)C1=O 842554110 583125514 /nfs/dbraw/zinc/12/55/14/583125514.db2.gz NQHQHVADJWLHEJ-UHFFFAOYSA-N 0 0 170.212 0.631 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cnn(C)c1 842544450 583125524 /nfs/dbraw/zinc/12/55/24/583125524.db2.gz TVXUANOFRQEGDC-MRVPVSSYSA-N 0 0 196.254 0.067 20 30 ACEDRN CC(=NN(C)[C@H](C)CO)c1cc[nH]n1 842541054 583125530 /nfs/dbraw/zinc/12/55/30/583125530.db2.gz PSMJDVBZZSBWID-SSDOTTSWSA-N 0 0 196.254 0.446 20 30 ACEDRN CO[C@@H](C)C(C)=NN(C)[C@@H](C)CO 842540617 583125532 /nfs/dbraw/zinc/12/55/32/583125532.db2.gz AOONNYJOXNNQII-CBAPKCEASA-N 0 0 188.271 0.710 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccco1 842544972 583125539 /nfs/dbraw/zinc/12/55/39/583125539.db2.gz MUURUSHDRKIZKU-MRVPVSSYSA-N 0 0 182.223 0.926 20 30 ACEDRN CCOCC(C)=NN(C)[C@H](C)CO 842541346 583125549 /nfs/dbraw/zinc/12/55/49/583125549.db2.gz QUXVVAKWTLIMQC-SECBINFHSA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cncn1C 842542913 583125551 /nfs/dbraw/zinc/12/55/51/583125551.db2.gz WHLVMMLEAGASEF-MRVPVSSYSA-N 0 0 196.254 0.067 20 30 ACEDRN C[C@@H]1OCCC1=NN(C)[C@H](C)CO 842540967 583125586 /nfs/dbraw/zinc/12/55/86/583125586.db2.gz DMJGVZQTIHSKSY-SFYZADRCSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccco1 842544973 583125593 /nfs/dbraw/zinc/12/55/93/583125593.db2.gz MUURUSHDRKIZKU-QMMMGPOBSA-N 0 0 182.223 0.926 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ncc[nH]1 842544489 583125602 /nfs/dbraw/zinc/12/56/02/583125602.db2.gz UEHKODPIHWWLTN-ZETCQYMHSA-N 0 0 182.227 0.056 20 30 ACEDRN CCN(CCO)N=C1CN(C)C[C@H]1C 842538877 583125613 /nfs/dbraw/zinc/12/56/13/583125613.db2.gz PILQLABECFBGLB-SECBINFHSA-N 0 0 199.298 0.238 20 30 ACEDRN CCN(CCO)N=Cc1cc(C)on1 842538384 583125620 /nfs/dbraw/zinc/12/56/20/583125620.db2.gz PEXHUMBIFOPKJJ-UHFFFAOYSA-N 0 0 197.238 0.631 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccc[nH]1 842543740 583125625 /nfs/dbraw/zinc/12/56/25/583125625.db2.gz AVYABFOSYNNMDC-QMMMGPOBSA-N 0 0 181.239 0.661 20 30 ACEDRN CCN(CCO)N=Cc1ccn(C)c1 842539139 583125628 /nfs/dbraw/zinc/12/56/28/583125628.db2.gz RNEOVONNAWZYMX-UHFFFAOYSA-N 0 0 195.266 0.673 20 30 ACEDRN CO[C@H](C)C(C)=NN(C)[C@@H](C)CO 842540618 583125640 /nfs/dbraw/zinc/12/56/40/583125640.db2.gz AOONNYJOXNNQII-IONNQARKSA-N 0 0 188.271 0.710 20 30 ACEDRN CCN(CCO)N=Cc1cnccn1 842538184 583125647 /nfs/dbraw/zinc/12/56/47/583125647.db2.gz MACNVQTXVQBMCZ-UHFFFAOYSA-N 0 0 194.238 0.125 20 30 ACEDRN Cc1[nH]cnc1C=NN(C)[C@H](C)CO 842540594 583125649 /nfs/dbraw/zinc/12/56/49/583125649.db2.gz AIPWHLJMLNPNJH-SSDOTTSWSA-N 0 0 196.254 0.365 20 30 ACEDRN C[C@@H](CO)N(C)N=C1CO[C@H](C)C1 842538679 583125666 /nfs/dbraw/zinc/12/56/66/583125666.db2.gz NMCKOVIHKDCUKX-JGVFFNPUSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccncc1 842545157 583125671 /nfs/dbraw/zinc/12/56/71/583125671.db2.gz PPGKDXBUKHUDLL-SECBINFHSA-N 0 0 193.250 0.728 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cncn1C 842542914 583125698 /nfs/dbraw/zinc/12/56/98/583125698.db2.gz WHLVMMLEAGASEF-QMMMGPOBSA-N 0 0 196.254 0.067 20 30 ACEDRN CCN(CCO)N=Cc1cncs1 842538574 583125718 /nfs/dbraw/zinc/12/57/18/583125718.db2.gz LASBFPUSIGZJBP-UHFFFAOYSA-N 0 0 199.279 0.791 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccn(C)c1 842540374 583125721 /nfs/dbraw/zinc/12/57/21/583125721.db2.gz KLURGQSVPIMPCB-SECBINFHSA-N 0 0 195.266 0.672 20 30 ACEDRN C[C@@H]1CC(=NN(C)[C@H](C)CO)CO1 842538678 583125732 /nfs/dbraw/zinc/12/57/32/583125732.db2.gz NMCKOVIHKDCUKX-HTQZYQBOSA-N 0 0 186.255 0.464 20 30 ACEDRN CC(=NN(C)[C@@H](C)CO)c1cc[nH]n1 842541056 583125745 /nfs/dbraw/zinc/12/57/45/583125745.db2.gz PSMJDVBZZSBWID-ZETCQYMHSA-N 0 0 196.254 0.446 20 30 ACEDRN C[C@H]1CC(=NN(C)[C@@H](C)CO)CO1 842538682 583125748 /nfs/dbraw/zinc/12/57/48/583125748.db2.gz NMCKOVIHKDCUKX-YUMQZZPRSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cc[nH]c1 842541345 583125755 /nfs/dbraw/zinc/12/57/55/583125755.db2.gz QUOGGSBGQYYDGN-QMMMGPOBSA-N 0 0 181.239 0.661 20 30 ACEDRN CCN(CCO)N=C1CO[C@@H](C)C1 842539416 583125766 /nfs/dbraw/zinc/12/57/66/583125766.db2.gz VOCKKCXQPPWASN-QMMMGPOBSA-N 0 0 186.255 0.465 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccn(C)n1 842540330 583125769 /nfs/dbraw/zinc/12/57/69/583125769.db2.gz JKGNKMYZCYWGKM-QMMMGPOBSA-N 0 0 196.254 0.067 20 30 ACEDRN C[C@@H](CO)N(C)N=C1CCO[C@@H]1C 842540966 583125776 /nfs/dbraw/zinc/12/57/76/583125776.db2.gz DMJGVZQTIHSKSY-JGVFFNPUSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H]1CN(C)CC1=NN(C)[C@H](C)CO 842540780 583125799 /nfs/dbraw/zinc/12/57/99/583125799.db2.gz MQHXTLSVCYWKMP-RKDXNWHRSA-N 0 0 199.298 0.237 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cccnc1 842544069 583125809 /nfs/dbraw/zinc/12/58/09/583125809.db2.gz DWFOBCQMWGOZTL-SECBINFHSA-N 0 0 193.250 0.728 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccn(C)c1 842540376 583125814 /nfs/dbraw/zinc/12/58/14/583125814.db2.gz KLURGQSVPIMPCB-VIFPVBQESA-N 0 0 195.266 0.672 20 30 ACEDRN CCN(CCO)N=C1C[C@H](C)N(C)C1 842538608 583125821 /nfs/dbraw/zinc/12/58/21/583125821.db2.gz LPJQLCRJUGCFNP-VIFPVBQESA-N 0 0 199.298 0.381 20 30 ACEDRN C[C@H]1CN(C)CC1=NN(C)[C@@H](C)CO 842540778 583125829 /nfs/dbraw/zinc/12/58/29/583125829.db2.gz MQHXTLSVCYWKMP-IUCAKERBSA-N 0 0 199.298 0.237 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cnn(C)c1 842544451 583125843 /nfs/dbraw/zinc/12/58/43/583125843.db2.gz TVXUANOFRQEGDC-QMMMGPOBSA-N 0 0 196.254 0.067 20 30 ACEDRN C[C@H]1CC(=NN(C)[C@H](C)CO)CO1 842538680 583125848 /nfs/dbraw/zinc/12/58/48/583125848.db2.gz NMCKOVIHKDCUKX-SFYZADRCSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccnn1C 842543276 583125859 /nfs/dbraw/zinc/12/58/59/583125859.db2.gz HVASNZBLTLZSLF-MRVPVSSYSA-N 0 0 196.254 0.067 20 30 ACEDRN COCCC(C)=NN(C)[C@@H](C)CO 842542219 583125866 /nfs/dbraw/zinc/12/58/66/583125866.db2.gz YLMQGDXAJAPZGZ-VIFPVBQESA-N 0 0 188.271 0.711 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccn(C)n1 842540329 583125884 /nfs/dbraw/zinc/12/58/84/583125884.db2.gz JKGNKMYZCYWGKM-MRVPVSSYSA-N 0 0 196.254 0.067 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cc[nH]n1 842542136 583125903 /nfs/dbraw/zinc/12/59/03/583125903.db2.gz NGBMNAZIFAVYCE-ZETCQYMHSA-N 0 0 182.227 0.056 20 30 ACEDRN CCN(CCO)N=C1C[C@@H](C)N(C)C1 842538607 583125906 /nfs/dbraw/zinc/12/59/06/583125906.db2.gz LPJQLCRJUGCFNP-SECBINFHSA-N 0 0 199.298 0.381 20 30 ACEDRN CCN(CCO)N=C(C)[C@H](C)OC 842539263 583125912 /nfs/dbraw/zinc/12/59/12/583125912.db2.gz VZEHCYNXWJYPRE-VIFPVBQESA-N 0 0 188.271 0.711 20 30 ACEDRN CCN(CCO)N=C1CN(C)C[C@@H]1C 842538878 583125920 /nfs/dbraw/zinc/12/59/20/583125920.db2.gz PILQLABECFBGLB-VIFPVBQESA-N 0 0 199.298 0.238 20 30 ACEDRN CO[C@@H](C)C(C)=NN(C)[C@H](C)CO 842540616 583125935 /nfs/dbraw/zinc/12/59/35/583125935.db2.gz AOONNYJOXNNQII-APPZFPTMSA-N 0 0 188.271 0.710 20 30 ACEDRN CCN(CCO)N=Cc1ncc(C)o1 842539054 583125944 /nfs/dbraw/zinc/12/59/44/583125944.db2.gz YQSIOABJUUMSLF-UHFFFAOYSA-N 0 0 197.238 0.631 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccncc1 842545158 583125947 /nfs/dbraw/zinc/12/59/47/583125947.db2.gz PPGKDXBUKHUDLL-VIFPVBQESA-N 0 0 193.250 0.728 20 30 ACEDRN CO[C@H](C)C(C)=NN(C)[C@H](C)CO 842540619 583125949 /nfs/dbraw/zinc/12/59/49/583125949.db2.gz AOONNYJOXNNQII-VXNVDRBHSA-N 0 0 188.271 0.710 20 30 ACEDRN C[C@@H]1OCCC1=NN(C)[C@@H](C)CO 842540968 583125951 /nfs/dbraw/zinc/12/59/51/583125951.db2.gz DMJGVZQTIHSKSY-YUMQZZPRSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cc[nH]n1 842542135 583125952 /nfs/dbraw/zinc/12/59/52/583125952.db2.gz NGBMNAZIFAVYCE-SSDOTTSWSA-N 0 0 182.227 0.056 20 30 ACEDRN C[C@H]1OCCC1=NN(C)[C@H](C)CO 842540965 583125954 /nfs/dbraw/zinc/12/59/54/583125954.db2.gz DMJGVZQTIHSKSY-HTQZYQBOSA-N 0 0 186.255 0.464 20 30 ACEDRN C[C@@H](CO)N(C)N=C1CN(C)C[C@H]1C 842540774 583125957 /nfs/dbraw/zinc/12/59/57/583125957.db2.gz MQHXTLSVCYWKMP-BDAKNGLRSA-N 0 0 199.298 0.237 20 30 ACEDRN Cc1[nH]cnc1C=NN(C)[C@@H](C)CO 842540595 583125966 /nfs/dbraw/zinc/12/59/66/583125966.db2.gz AIPWHLJMLNPNJH-ZETCQYMHSA-N 0 0 196.254 0.365 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1ccccn1 842545612 583126122 /nfs/dbraw/zinc/12/61/22/583126122.db2.gz VTVVLOAWWSWVTC-VIFPVBQESA-N 0 0 193.250 0.728 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cccn1C 842545449 583126177 /nfs/dbraw/zinc/12/61/77/583126177.db2.gz UIONCJYBLKHWNE-SECBINFHSA-N 0 0 195.266 0.672 20 30 ACEDRN CCCON=C1COCCOC1 842550816 583126185 /nfs/dbraw/zinc/12/61/85/583126185.db2.gz KZGJKFUKRQLJAJ-UHFFFAOYSA-N 0 0 173.212 0.816 20 30 ACEDRN CCCON=Cc1cnn(C)n1 842551310 583126290 /nfs/dbraw/zinc/12/62/90/583126290.db2.gz QDHBJXBZKUFNAT-UHFFFAOYSA-N 0 0 168.200 0.576 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1ccccn1 842545611 583126613 /nfs/dbraw/zinc/12/66/13/583126613.db2.gz VTVVLOAWWSWVTC-SECBINFHSA-N 0 0 193.250 0.728 20 30 ACEDRN CCCON=Cc1cnn(C)c1N 842551071 583126644 /nfs/dbraw/zinc/12/66/44/583126644.db2.gz NMGQEDFZIZIMDU-UHFFFAOYSA-N 0 0 182.227 0.763 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cccn1C 842545450 583126660 /nfs/dbraw/zinc/12/66/60/583126660.db2.gz UIONCJYBLKHWNE-VIFPVBQESA-N 0 0 195.266 0.672 20 30 ACEDRN CCCON=C1C(=O)OC[C@@H]1C 842551501 583126817 /nfs/dbraw/zinc/12/68/17/583126817.db2.gz RURXSAHWDRFETH-LURJTMIESA-N 0 0 171.196 0.962 20 30 ACEDRN CCCON=Cc1ncnn1C 842555555 583127171 /nfs/dbraw/zinc/12/71/71/583127171.db2.gz PETVQGRAXTUEGS-UHFFFAOYSA-N 0 0 168.200 0.576 20 30 ACEDRN CCCON=Cc1cnc(N)nc1 842555056 583127262 /nfs/dbraw/zinc/12/72/62/583127262.db2.gz SOVSSMZBGOTMNN-UHFFFAOYSA-N 0 0 180.211 0.819 20 30 ACEDRN CCCON=C1C(=O)OC[C@H]1C 842551511 583127288 /nfs/dbraw/zinc/12/72/88/583127288.db2.gz RURXSAHWDRFETH-ZCFIWIBFSA-N 0 0 171.196 0.962 20 30 ACEDRN CCCON=Cc1cnon1 842556141 583127359 /nfs/dbraw/zinc/12/73/59/583127359.db2.gz QRWIGQSFHSNWGJ-UHFFFAOYSA-N 0 0 155.157 0.830 20 30 ACEDRN C#CCO[C@H](C)c1nc(CN)no1 842649817 583127636 /nfs/dbraw/zinc/12/76/36/583127636.db2.gz IYONCXGEGIHYOG-ZCFIWIBFSA-N 0 0 181.195 0.239 20 30 ACEDRN CSCn1cnc(C#N)cc1=O 842651608 583127725 /nfs/dbraw/zinc/12/77/25/583127725.db2.gz RNTGYCXLDZUMFM-UHFFFAOYSA-N 0 0 181.220 0.435 20 30 ACEDRN C#CCCCCc1nc(CN)no1 842651057 583127807 /nfs/dbraw/zinc/12/78/07/583127807.db2.gz PSJSMXVPLLNOAL-UHFFFAOYSA-N 0 0 179.223 0.874 20 30 ACEDRN CCCON=C1CCN(C(N)=O)CC1 842565428 583127811 /nfs/dbraw/zinc/12/78/11/583127811.db2.gz HTYWUJRQDRVDHE-UHFFFAOYSA-N 0 0 199.254 0.944 20 30 ACEDRN C#CCO[C@@H](C)c1nc(CN)no1 842649816 583128237 /nfs/dbraw/zinc/12/82/37/583128237.db2.gz IYONCXGEGIHYOG-LURJTMIESA-N 0 0 181.195 0.239 20 30 ACEDRN C#CCCCn1cnc(C#N)cc1=O 842651439 583128247 /nfs/dbraw/zinc/12/82/47/583128247.db2.gz OHVORMDGMKHEPD-UHFFFAOYSA-N 0 0 187.202 0.528 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1CCC(=O)C1 842726746 583128553 /nfs/dbraw/zinc/12/85/53/583128553.db2.gz NEBJXBKLSDPBTJ-JGVFFNPUSA-N 0 0 180.203 0.921 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@H]1CCC(=O)C1 842726747 583128593 /nfs/dbraw/zinc/12/85/93/583128593.db2.gz NEBJXBKLSDPBTJ-SFYZADRCSA-N 0 0 180.203 0.921 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@@H]1CCC(=O)C1 842726745 583128706 /nfs/dbraw/zinc/12/87/06/583128706.db2.gz NEBJXBKLSDPBTJ-HTQZYQBOSA-N 0 0 180.203 0.921 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H]1CCC(=O)C1 842726748 583128825 /nfs/dbraw/zinc/12/88/25/583128825.db2.gz NEBJXBKLSDPBTJ-YUMQZZPRSA-N 0 0 180.203 0.921 20 30 ACEDRN C=C(C)CON1C(=O)[C@@H](C)N(C)C1=O 843313174 583131909 /nfs/dbraw/zinc/13/19/09/583131909.db2.gz MOLODLKFJISZLG-SSDOTTSWSA-N 0 0 198.222 0.777 20 30 ACEDRN C=C(C)CON1C(=O)N[C@H](C)C1=O 843312252 583131935 /nfs/dbraw/zinc/13/19/35/583131935.db2.gz AZDJRHPMKFUWFY-ZCFIWIBFSA-N 0 0 184.195 0.434 20 30 ACEDRN C=C[C@@H](C)ON1C(=O)N[C@@H](CC)C1=O 843315396 583131960 /nfs/dbraw/zinc/13/19/60/583131960.db2.gz RAERPYGQRWWFQM-RQJHMYQMSA-N 0 0 198.222 0.823 20 30 ACEDRN C=C[C@@H](C)ON1C(=O)CN(CC)C1=O 843312735 583131994 /nfs/dbraw/zinc/13/19/94/583131994.db2.gz AICSAFOYCUBRMK-SSDOTTSWSA-N 0 0 198.222 0.777 20 30 ACEDRN C=C[C@@H](C)ON1C(=O)N[C@H](C)C1=O 843314549 583131999 /nfs/dbraw/zinc/13/19/99/583131999.db2.gz JCDHYLPOJWSQCM-PHDIDXHHSA-N 0 0 184.195 0.433 20 30 ACEDRN C=C[C@H](C)ON1C(=O)N[C@H](C)C1=O 843314547 583132027 /nfs/dbraw/zinc/13/20/27/583132027.db2.gz JCDHYLPOJWSQCM-NTSWFWBYSA-N 0 0 184.195 0.433 20 30 ACEDRN C=C(C)CON1C(=O)N[C@@H](CC)C1=O 843313540 583132030 /nfs/dbraw/zinc/13/20/30/583132030.db2.gz RHWQLXRLYPCGFF-ZETCQYMHSA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCNC(=S)N[C@H]1CO[C@@H](C)C1 843285739 583132042 /nfs/dbraw/zinc/13/20/42/583132042.db2.gz PKBNCTHPPULFER-JGVFFNPUSA-N 0 0 198.291 0.261 20 30 ACEDRN CCCONC(=O)c1c[nH]c(C#N)c1 843315446 583132151 /nfs/dbraw/zinc/13/21/51/583132151.db2.gz VGWQEGFUNCOVDB-UHFFFAOYSA-N 0 0 193.206 0.958 20 30 ACEDRN C=C[C@H](C)ON1C(=O)NC(C)(C)C1=O 843314994 583132152 /nfs/dbraw/zinc/13/21/52/583132152.db2.gz NLIQHHPEFMWNIP-LURJTMIESA-N 0 0 198.222 0.823 20 30 ACEDRN C=C(C)CON1C(=O)CN(CC)C1=O 843312966 583132160 /nfs/dbraw/zinc/13/21/60/583132160.db2.gz JZLYUSKDVKXQPQ-UHFFFAOYSA-N 0 0 198.222 0.778 20 30 ACEDRN C#CC1CCN(C(=S)NC)CC1 843283502 583132180 /nfs/dbraw/zinc/13/21/80/583132180.db2.gz ZFKBVTDDLIKQKT-UHFFFAOYSA-N 0 0 182.292 0.836 20 30 ACEDRN C=C[C@@H](C)ON1C(=O)N[C@@H](C)C1=O 843314550 583132275 /nfs/dbraw/zinc/13/22/75/583132275.db2.gz JCDHYLPOJWSQCM-RITPCOANSA-N 0 0 184.195 0.433 20 30 ACEDRN C=C[C@H](C)ON1C(=O)CN(CC)C1=O 843312737 583132294 /nfs/dbraw/zinc/13/22/94/583132294.db2.gz AICSAFOYCUBRMK-ZETCQYMHSA-N 0 0 198.222 0.777 20 30 ACEDRN CCCONC(=O)c1cc(C#N)c[nH]1 843313226 583132332 /nfs/dbraw/zinc/13/23/32/583132332.db2.gz CZSQGLVQQHKBSH-UHFFFAOYSA-N 0 0 193.206 0.958 20 30 ACEDRN C=C(C)CON1C(=O)N[C@@H](C)C1=O 843312247 583132352 /nfs/dbraw/zinc/13/23/52/583132352.db2.gz AZDJRHPMKFUWFY-LURJTMIESA-N 0 0 184.195 0.434 20 30 ACEDRN C=C(C)CON1C(=O)NC(C)(C)C1=O 843312688 583132445 /nfs/dbraw/zinc/13/24/45/583132445.db2.gz IAYXNQPMEYPPAY-UHFFFAOYSA-N 0 0 198.222 0.825 20 30 ACEDRN C#CCNC(=S)N[C@H]1CO[C@H](C)C1 843285738 583132448 /nfs/dbraw/zinc/13/24/48/583132448.db2.gz PKBNCTHPPULFER-HTQZYQBOSA-N 0 0 198.291 0.261 20 30 ACEDRN C=C(C)CON1C(=O)[C@H](C)N(C)C1=O 843313175 583132467 /nfs/dbraw/zinc/13/24/67/583132467.db2.gz MOLODLKFJISZLG-ZETCQYMHSA-N 0 0 198.222 0.777 20 30 ACEDRN C#CCNC(=S)N[C@@H]1CO[C@H](C)C1 843285740 583132476 /nfs/dbraw/zinc/13/24/76/583132476.db2.gz PKBNCTHPPULFER-SFYZADRCSA-N 0 0 198.291 0.261 20 30 ACEDRN C=C(C)CON1C(=O)CNC1=O 843313765 583132482 /nfs/dbraw/zinc/13/24/82/583132482.db2.gz USOXJNDBZASKLA-UHFFFAOYSA-N 0 0 170.168 0.046 20 30 ACEDRN C=C[C@H](C)ON1C(=O)N[C@@H](C)C1=O 843314552 583132497 /nfs/dbraw/zinc/13/24/97/583132497.db2.gz JCDHYLPOJWSQCM-WDSKDSINSA-N 0 0 184.195 0.433 20 30 ACEDRN C=C[C@@H](C)ON1C(=O)NC(C)(C)C1=O 843314996 583132504 /nfs/dbraw/zinc/13/25/04/583132504.db2.gz NLIQHHPEFMWNIP-ZCFIWIBFSA-N 0 0 198.222 0.823 20 30 ACEDRN C=C[C@H](C)ON1C(=O)N[C@@H](CC)C1=O 843315387 583132506 /nfs/dbraw/zinc/13/25/06/583132506.db2.gz RAERPYGQRWWFQM-BQBZGAKWSA-N 0 0 198.222 0.823 20 30 ACEDRN C#CCNC(=S)N[C@@H]1CO[C@@H](C)C1 843285741 583132511 /nfs/dbraw/zinc/13/25/11/583132511.db2.gz PKBNCTHPPULFER-YUMQZZPRSA-N 0 0 198.291 0.261 20 30 ACEDRN C=CCn1cc(C(=O)NOCC)nn1 843762360 583135782 /nfs/dbraw/zinc/13/57/82/583135782.db2.gz XVSIMLAXFGRZNQ-UHFFFAOYSA-N 0 0 196.210 0.145 20 30 ACEDRN C=CCn1cc(C(=O)N(C)OC)nn1 843761641 583136035 /nfs/dbraw/zinc/13/60/35/583136035.db2.gz OWKABJXFTRSGDE-UHFFFAOYSA-N 0 0 196.210 0.098 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCC(=O)C1 843780831 583136353 /nfs/dbraw/zinc/13/63/53/583136353.db2.gz RHUJLCHRQYDLCC-SSDOTTSWSA-N 0 0 180.207 0.338 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCC(=O)C1 843780832 583136364 /nfs/dbraw/zinc/13/63/64/583136364.db2.gz RHUJLCHRQYDLCC-ZETCQYMHSA-N 0 0 180.207 0.338 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1CCC(=O)C1 843773187 583136379 /nfs/dbraw/zinc/13/63/79/583136379.db2.gz BHKAAZLBQPIFPQ-QMMMGPOBSA-N 0 0 194.234 0.728 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCC(=O)C1 843794894 583136384 /nfs/dbraw/zinc/13/63/84/583136384.db2.gz YLUQEOHVJJERDC-HTQZYQBOSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CCC(=O)C1 843779793 583136387 /nfs/dbraw/zinc/13/63/87/583136387.db2.gz WNQMSXNDRYDMRC-HTQZYQBOSA-N 0 0 194.234 0.774 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H]1CCC(=O)C1 843864650 583136398 /nfs/dbraw/zinc/13/63/98/583136398.db2.gz JXTIXBRTIPSUSI-IUCAKERBSA-N 0 0 193.246 0.884 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CCC(=O)C1 843799574 583136422 /nfs/dbraw/zinc/13/64/22/583136422.db2.gz YHGWJEBKSLFNDZ-MRVPVSSYSA-N 0 0 193.246 0.884 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CCC(=O)C1 843864651 583136434 /nfs/dbraw/zinc/13/64/34/583136434.db2.gz JXTIXBRTIPSUSI-RKDXNWHRSA-N 0 0 193.246 0.884 20 30 ACEDRN C#CCCNC(=O)[C@H]1CCC(=O)C1 843799157 583136442 /nfs/dbraw/zinc/13/64/42/583136442.db2.gz DQWWKGRZMZTBJY-QMMMGPOBSA-N 0 0 179.219 0.495 20 30 ACEDRN C#CCCNC(=O)[C@@H]1CCC(=O)C1 843799156 583136470 /nfs/dbraw/zinc/13/64/70/583136470.db2.gz DQWWKGRZMZTBJY-MRVPVSSYSA-N 0 0 179.219 0.495 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCC(=O)C1 843781324 583136476 /nfs/dbraw/zinc/13/64/76/583136476.db2.gz CMTPZECYVPTANZ-JGVFFNPUSA-N 0 0 194.234 0.774 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H]1CCC(=O)C1 843779796 583136645 /nfs/dbraw/zinc/13/66/45/583136645.db2.gz WNQMSXNDRYDMRC-YUMQZZPRSA-N 0 0 194.234 0.774 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCC(=O)C1 843807963 583136649 /nfs/dbraw/zinc/13/66/49/583136649.db2.gz JXGWGRVMASJVAD-VIFPVBQESA-N 0 0 193.246 0.885 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CCC(=O)C1 843779795 583136710 /nfs/dbraw/zinc/13/67/10/583136710.db2.gz WNQMSXNDRYDMRC-SFYZADRCSA-N 0 0 194.234 0.774 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCC(=O)C1 843781323 583136746 /nfs/dbraw/zinc/13/67/46/583136746.db2.gz CMTPZECYVPTANZ-HTQZYQBOSA-N 0 0 194.234 0.774 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCC(=O)C1 843781325 583136779 /nfs/dbraw/zinc/13/67/79/583136779.db2.gz CMTPZECYVPTANZ-SFYZADRCSA-N 0 0 194.234 0.774 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCC(=O)C1 843781326 583136783 /nfs/dbraw/zinc/13/67/83/583136783.db2.gz CMTPZECYVPTANZ-YUMQZZPRSA-N 0 0 194.234 0.774 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1CCC(=O)C1 843773186 583136788 /nfs/dbraw/zinc/13/67/88/583136788.db2.gz BHKAAZLBQPIFPQ-MRVPVSSYSA-N 0 0 194.234 0.728 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CCC(=O)C1 843799575 583136790 /nfs/dbraw/zinc/13/67/90/583136790.db2.gz YHGWJEBKSLFNDZ-QMMMGPOBSA-N 0 0 193.246 0.884 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCC(=O)C1 843807962 583136792 /nfs/dbraw/zinc/13/67/92/583136792.db2.gz JXGWGRVMASJVAD-SECBINFHSA-N 0 0 193.246 0.885 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CCC(=O)C1 843794897 583136794 /nfs/dbraw/zinc/13/67/94/583136794.db2.gz YLUQEOHVJJERDC-YUMQZZPRSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCC(=O)C1 843794896 583136808 /nfs/dbraw/zinc/13/68/08/583136808.db2.gz YLUQEOHVJJERDC-SFYZADRCSA-N 0 0 194.234 0.631 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H]1CCC(=O)C1 843779794 583136816 /nfs/dbraw/zinc/13/68/16/583136816.db2.gz WNQMSXNDRYDMRC-JGVFFNPUSA-N 0 0 194.234 0.774 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CCC(=O)C1 843794895 583136817 /nfs/dbraw/zinc/13/68/17/583136817.db2.gz YLUQEOHVJJERDC-JGVFFNPUSA-N 0 0 194.234 0.631 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H]1CCC(=O)C1 843864646 583137096 /nfs/dbraw/zinc/13/70/96/583137096.db2.gz JXTIXBRTIPSUSI-BDAKNGLRSA-N 0 0 193.246 0.884 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1CCC(=O)C1 843852004 583137097 /nfs/dbraw/zinc/13/70/97/583137097.db2.gz PYVFHIVGZPBWDX-MRVPVSSYSA-N 0 0 194.234 0.776 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CCC(=O)C1 843864648 583137337 /nfs/dbraw/zinc/13/73/37/583137337.db2.gz JXTIXBRTIPSUSI-DTWKUNHWSA-N 0 0 193.246 0.884 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CCC(=O)C1 843849896 583137341 /nfs/dbraw/zinc/13/73/41/583137341.db2.gz RTNPJNBCZZRBMV-VIFPVBQESA-N 0 0 193.246 0.885 20 30 ACEDRN N#CCCCNC(=O)[C@H]1CCC(=O)C1 843852006 583137431 /nfs/dbraw/zinc/13/74/31/583137431.db2.gz PYVFHIVGZPBWDX-QMMMGPOBSA-N 0 0 194.234 0.776 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CCC(=O)C1 843849892 583137461 /nfs/dbraw/zinc/13/74/61/583137461.db2.gz RTNPJNBCZZRBMV-SECBINFHSA-N 0 0 193.246 0.885 20 30 ACEDRN C/C=C/C(=O)N1CC[C@](O)(CC#N)C1 844013800 583137659 /nfs/dbraw/zinc/13/76/59/583137659.db2.gz FUZSVSDWOJSFAR-VMZHVLLKSA-N 0 0 194.234 0.440 20 30 ACEDRN C#CC(=O)N1CCOC[C@H]1C1CCC1 844036300 583137663 /nfs/dbraw/zinc/13/76/63/583137663.db2.gz HTCBROSEVBMTBS-JTQLQIEISA-N 0 0 193.246 0.647 20 30 ACEDRN C#CC(=O)N[C@@H](CO)C[C@@H](C)CC 844030568 583137674 /nfs/dbraw/zinc/13/76/74/583137674.db2.gz KBFWKSCCOQXKRF-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C[C@@H](C)CC 844036933 583137677 /nfs/dbraw/zinc/13/76/77/583137677.db2.gz ITBHMLSBNNPBDY-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CC(=O)N[C@@H](CO)C[C@H](C)CC 844030570 583137733 /nfs/dbraw/zinc/13/77/33/583137733.db2.gz KBFWKSCCOQXKRF-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN C/C=C\C(=O)N1CC[C@](O)(CC#N)C1 844013798 583137746 /nfs/dbraw/zinc/13/77/46/583137746.db2.gz FUZSVSDWOJSFAR-MXQLGCADSA-N 0 0 194.234 0.440 20 30 ACEDRN COC/C=C\C(=O)NCCCC#N 867343229 583137749 /nfs/dbraw/zinc/13/77/49/583137749.db2.gz BWSGJWHOYRMFAD-PLNGDYQASA-N 0 0 182.223 0.609 20 30 ACEDRN C#CC(=O)N1CCOC[C@@H]1C1CCC1 844036301 583137785 /nfs/dbraw/zinc/13/77/85/583137785.db2.gz HTCBROSEVBMTBS-SNVBAGLBSA-N 0 0 193.246 0.647 20 30 ACEDRN C#CC(=O)N[C@H](CO)C[C@H](C)CC 844030567 583137795 /nfs/dbraw/zinc/13/77/95/583137795.db2.gz KBFWKSCCOQXKRF-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC1CCN(C(=O)[C@H](C)O)CC1 844046678 583137815 /nfs/dbraw/zinc/13/78/15/583137815.db2.gz FAOORVCZWYIBFN-QMMMGPOBSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC1CCN(C(=O)[C@@H](C)O)CC1 844046677 583137872 /nfs/dbraw/zinc/13/78/72/583137872.db2.gz FAOORVCZWYIBFN-MRVPVSSYSA-N 0 0 181.235 0.239 20 30 ACEDRN C=C(CO)C(=O)N(OCC)C(C)C 844075259 583137906 /nfs/dbraw/zinc/13/79/06/583137906.db2.gz YXRYXPMMLNLCBI-UHFFFAOYSA-N 0 0 187.239 0.723 20 30 ACEDRN C#CC1CCN(C(=O)C(=C)CO)CC1 844047593 583137936 /nfs/dbraw/zinc/13/79/36/583137936.db2.gz SBYSAHGHRGTQGG-UHFFFAOYSA-N 0 0 193.246 0.407 20 30 ACEDRN C/C=C\C(=O)N1CC[C@@](O)(CC#N)C1 844013802 583137939 /nfs/dbraw/zinc/13/79/39/583137939.db2.gz FUZSVSDWOJSFAR-ZMWSMAPVSA-N 0 0 194.234 0.440 20 30 ACEDRN CC#CC(=O)N1CC[C@@H]2OCC[C@@H]2C1 843976682 583137950 /nfs/dbraw/zinc/13/79/50/583137950.db2.gz LIORZVDRQPPEFL-ZJUUUORDSA-N 0 0 193.246 0.647 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)C[C@H](C)CC 844036932 583137964 /nfs/dbraw/zinc/13/79/64/583137964.db2.gz ITBHMLSBNNPBDY-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C[C@H](C)CC 844036935 583137973 /nfs/dbraw/zinc/13/79/73/583137973.db2.gz ITBHMLSBNNPBDY-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN COC/C=C/C(=O)NCCCC#N 867343237 583137977 /nfs/dbraw/zinc/13/79/77/583137977.db2.gz BWSGJWHOYRMFAD-SNAWJCMRSA-N 0 0 182.223 0.609 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)C[C@@H](C)CC 844036934 583137998 /nfs/dbraw/zinc/13/79/98/583137998.db2.gz ITBHMLSBNNPBDY-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C/C=C/C(=O)N1CC[C@@](O)(CC#N)C1 844013799 583138062 /nfs/dbraw/zinc/13/80/62/583138062.db2.gz FUZSVSDWOJSFAR-PBKGFPTLSA-N 0 0 194.234 0.440 20 30 ACEDRN C#CC(=O)N[C@H](CO)C[C@@H](C)CC 844030569 583138083 /nfs/dbraw/zinc/13/80/83/583138083.db2.gz KBFWKSCCOQXKRF-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN CCCONC(=O)c1ccc(C#N)[nH]1 844086679 583138355 /nfs/dbraw/zinc/13/83/55/583138355.db2.gz YGKYAMQVBMXYSB-UHFFFAOYSA-N 0 0 193.206 0.958 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NOCCC 844087010 583138606 /nfs/dbraw/zinc/13/86/06/583138606.db2.gz DASOXMQWHZYTFP-VIFPVBQESA-N 0 0 187.239 0.771 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NOCCC 844087009 583138608 /nfs/dbraw/zinc/13/86/08/583138608.db2.gz DASOXMQWHZYTFP-SECBINFHSA-N 0 0 187.239 0.771 20 30 ACEDRN C#CCOCCC(=O)NOCCC 844086662 583138667 /nfs/dbraw/zinc/13/86/67/583138667.db2.gz XIXWDWSNBZUAMY-UHFFFAOYSA-N 0 0 185.223 0.484 20 30 ACEDRN CON=CC(=O)N(C)C(C)(C)C 844091609 583139075 /nfs/dbraw/zinc/13/90/75/583139075.db2.gz PTSKTXSDBIKMBW-UHFFFAOYSA-N 0 0 172.228 0.876 20 30 ACEDRN C=C(CO)C(=O)N(C)C(C)(C)C 844091532 583139084 /nfs/dbraw/zinc/13/90/84/583139084.db2.gz PGCOQFMVLBYCSW-UHFFFAOYSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C(C)CONC(=O)NCCOC 844281056 583139552 /nfs/dbraw/zinc/13/95/52/583139552.db2.gz JJBKZAXBMYPDKL-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN C=C(C)CONC(=O)N[C@H](C)CO 844285445 583139600 /nfs/dbraw/zinc/13/96/00/583139600.db2.gz UYNPQJGBJLHNFN-SSDOTTSWSA-N 0 0 188.227 0.174 20 30 ACEDRN C#CCNC(=O)NOCC(=C)C 844279654 583139613 /nfs/dbraw/zinc/13/96/13/583139613.db2.gz DTTBLTBSCMTRQZ-UHFFFAOYSA-N 0 0 168.196 0.427 20 30 ACEDRN C=CCNC(=O)NOCC(=C)C 844281576 583139733 /nfs/dbraw/zinc/13/97/33/583139733.db2.gz NQDXICKWZDGISG-UHFFFAOYSA-N 0 0 170.212 0.979 20 30 ACEDRN C=C(C)CONC(=O)NCCCO 844283577 583139758 /nfs/dbraw/zinc/13/97/58/583139758.db2.gz ADXBIRHHCHCXRE-UHFFFAOYSA-N 0 0 188.227 0.176 20 30 ACEDRN C=C[C@@H](C)ONC(=O)N[C@@H](C)CO 844284393 583139762 /nfs/dbraw/zinc/13/97/62/583139762.db2.gz FEBXXCNZQCVGHQ-NKWVEPMBSA-N 0 0 188.227 0.173 20 30 ACEDRN C#CCNC(=O)NO[C@H](C)C=C 844283017 583139898 /nfs/dbraw/zinc/13/98/98/583139898.db2.gz ZOSQBWHQCQSWAE-SSDOTTSWSA-N 0 0 168.196 0.425 20 30 ACEDRN C=C(C)CONC(=O)N[C@@H](C)CO 844285446 583139903 /nfs/dbraw/zinc/13/99/03/583139903.db2.gz UYNPQJGBJLHNFN-ZETCQYMHSA-N 0 0 188.227 0.174 20 30 ACEDRN C=C[C@@H](C)ONC(=O)N[C@H](C)CO 844284394 583139924 /nfs/dbraw/zinc/13/99/24/583139924.db2.gz FEBXXCNZQCVGHQ-RNFRBKRXSA-N 0 0 188.227 0.173 20 30 ACEDRN C=CCNC(=O)NO[C@@H](C)C=C 844282427 583139986 /nfs/dbraw/zinc/13/99/86/583139986.db2.gz WBSJPTKCYPHKTK-ZETCQYMHSA-N 0 0 170.212 0.978 20 30 ACEDRN C#CCNC(=O)NO[C@@H](C)C=C 844283019 583140050 /nfs/dbraw/zinc/14/00/50/583140050.db2.gz ZOSQBWHQCQSWAE-ZETCQYMHSA-N 0 0 168.196 0.425 20 30 ACEDRN C=C[C@H](C)ONC(=O)N[C@@H](C)CO 844284392 583140054 /nfs/dbraw/zinc/14/00/54/583140054.db2.gz FEBXXCNZQCVGHQ-BQBZGAKWSA-N 0 0 188.227 0.173 20 30 ACEDRN C=C[C@H](C)ONC(=O)NCCOC 844282083 583140092 /nfs/dbraw/zinc/14/00/92/583140092.db2.gz SHDZHSIFVWSVEM-ZETCQYMHSA-N 0 0 188.227 0.438 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 844280590 583140102 /nfs/dbraw/zinc/14/01/02/583140102.db2.gz KFXMMKGJKXTDRE-HLTSFMKQSA-N 0 0 194.234 0.239 20 30 ACEDRN C=C[C@H](C)ONC(=O)N[C@H](C)CO 844284395 583140104 /nfs/dbraw/zinc/14/01/04/583140104.db2.gz FEBXXCNZQCVGHQ-RQJHMYQMSA-N 0 0 188.227 0.173 20 30 ACEDRN C=CCNC(=O)NO[C@H](C)C=C 844282426 583140127 /nfs/dbraw/zinc/14/01/27/583140127.db2.gz WBSJPTKCYPHKTK-SSDOTTSWSA-N 0 0 170.212 0.978 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NCCOC 844282081 583140149 /nfs/dbraw/zinc/14/01/49/583140149.db2.gz SHDZHSIFVWSVEM-SSDOTTSWSA-N 0 0 188.227 0.438 20 30 ACEDRN C#CCCNC(=O)/C=C(/C)COC 844387340 583140320 /nfs/dbraw/zinc/14/03/20/583140320.db2.gz ZGYKSPCQVHHICP-CLFYSBASSA-N 0 0 181.235 0.719 20 30 ACEDRN CCN(CC#N)C(=O)/C=C(/C)COC 844357125 583140344 /nfs/dbraw/zinc/14/03/44/583140344.db2.gz DMCPNSWGAHYVPN-CLFYSBASSA-N 0 0 196.250 0.951 20 30 ACEDRN COC/C(C)=C\C(=O)N[C@@H](C)C#N 844448228 583141906 /nfs/dbraw/zinc/14/19/06/583141906.db2.gz WTMRTOYYDUWTSO-NZGHECTNSA-N 0 0 182.223 0.607 20 30 ACEDRN C=C[C@H](C)ONC(=O)NOC 844286478 583140602 /nfs/dbraw/zinc/14/06/02/583140602.db2.gz ZCJYJRFVULJVGJ-YFKPBYRVSA-N 0 0 160.173 0.353 20 30 ACEDRN C=C(C)CONC(=O)NOC 844286543 583140706 /nfs/dbraw/zinc/14/07/06/583140706.db2.gz ZSXUACTYOWTGCX-UHFFFAOYSA-N 0 0 160.173 0.355 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NOC 844286476 583140785 /nfs/dbraw/zinc/14/07/85/583140785.db2.gz ZCJYJRFVULJVGJ-RXMQYKEDSA-N 0 0 160.173 0.353 20 30 ACEDRN C#CCCNC(=O)/C=C(\C)COC 844387341 583140912 /nfs/dbraw/zinc/14/09/12/583140912.db2.gz ZGYKSPCQVHHICP-VQHVLOKHSA-N 0 0 181.235 0.719 20 30 ACEDRN CCN(CC#N)C(=O)/C=C(\C)COC 844357126 583141053 /nfs/dbraw/zinc/14/10/53/583141053.db2.gz DMCPNSWGAHYVPN-VQHVLOKHSA-N 0 0 196.250 0.951 20 30 ACEDRN COC/C(C)=C\C(=O)NC1(C#N)CC1 844445344 583141250 /nfs/dbraw/zinc/14/12/50/583141250.db2.gz XXWFUYBPBOFZMU-YVMONPNESA-N 0 0 194.234 0.751 20 30 ACEDRN COC/C(C)=C/C(=O)N[C@@H](C)C#N 844448227 583141262 /nfs/dbraw/zinc/14/12/62/583141262.db2.gz WTMRTOYYDUWTSO-IPWDFOCMSA-N 0 0 182.223 0.607 20 30 ACEDRN COC/C(C)=C/C(=O)NC1(C#N)CC1 844445340 583141324 /nfs/dbraw/zinc/14/13/24/583141324.db2.gz XXWFUYBPBOFZMU-VMPITWQZSA-N 0 0 194.234 0.751 20 30 ACEDRN COC/C(C)=C\C(=O)NC(C)(C)C#N 844444651 583141665 /nfs/dbraw/zinc/14/16/65/583141665.db2.gz SEIPCNIWRDGKSU-YVMONPNESA-N 0 0 196.250 0.997 20 30 ACEDRN COC/C(C)=C/C(=O)NC(C)(C)C#N 844444650 583142125 /nfs/dbraw/zinc/14/21/25/583142125.db2.gz SEIPCNIWRDGKSU-VMPITWQZSA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@H](C#N)NC(=O)/C=C(/C)COC 844462862 583142388 /nfs/dbraw/zinc/14/23/88/583142388.db2.gz PTHAPZKFPJQQCQ-BZJXQOFCSA-N 0 0 196.250 0.997 20 30 ACEDRN C#C[C@H](C)NC(=O)/C=C(\C)COC 844560489 583142390 /nfs/dbraw/zinc/14/23/90/583142390.db2.gz FASGOXFFDPEMKX-ORZBULNSSA-N 0 0 181.235 0.717 20 30 ACEDRN CC[C@@H](C#N)NC(=O)/C=C(\C)COC 844462863 583142449 /nfs/dbraw/zinc/14/24/49/583142449.db2.gz PTHAPZKFPJQQCQ-QRJSTWQJSA-N 0 0 196.250 0.997 20 30 ACEDRN COC/C(C)=C/C(=O)NCCCC#N 844474158 583142450 /nfs/dbraw/zinc/14/24/50/583142450.db2.gz QFYRVAXAFKBWOA-VQHVLOKHSA-N 0 0 196.250 0.999 20 30 ACEDRN C#C[C@@H](C)NC(=O)/C=C(/C)COC 844560488 583142470 /nfs/dbraw/zinc/14/24/70/583142470.db2.gz FASGOXFFDPEMKX-JGAIRUGNSA-N 0 0 181.235 0.717 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)C(F)F 844556390 583142534 /nfs/dbraw/zinc/14/25/34/583142534.db2.gz OAUSNSJYCKBBOQ-RITPCOANSA-N 0 0 191.177 0.711 20 30 ACEDRN COC/C(C)=C\C(=O)N(C)[C@H](C)C#N 844543828 583142716 /nfs/dbraw/zinc/14/27/16/583142716.db2.gz MPCVOBRHTSFKKR-BZJXQOFCSA-N 0 0 196.250 0.950 20 30 ACEDRN C#C[C@@H](C)NC(=O)/C=C(\C)COC 844560487 583142750 /nfs/dbraw/zinc/14/27/50/583142750.db2.gz FASGOXFFDPEMKX-BNICOGTQSA-N 0 0 181.235 0.717 20 30 ACEDRN C#C[C@H](C)NC(=O)/C=C(/C)COC 844560490 583142820 /nfs/dbraw/zinc/14/28/20/583142820.db2.gz FASGOXFFDPEMKX-XZLDQRQTSA-N 0 0 181.235 0.717 20 30 ACEDRN COC/C(C)=C\C(=O)N(C)[C@@H](C)C#N 844543833 583142883 /nfs/dbraw/zinc/14/28/83/583142883.db2.gz MPCVOBRHTSFKKR-RDOCRHDPSA-N 0 0 196.250 0.950 20 30 ACEDRN COC/C(C)=C/C(=O)N(C)[C@@H](C)C#N 844543830 583142890 /nfs/dbraw/zinc/14/28/90/583142890.db2.gz MPCVOBRHTSFKKR-QRJSTWQJSA-N 0 0 196.250 0.950 20 30 ACEDRN CC[C@H](C#N)NC(=O)/C=C(\C)COC 844462866 583142917 /nfs/dbraw/zinc/14/29/17/583142917.db2.gz PTHAPZKFPJQQCQ-WHXYTISESA-N 0 0 196.250 0.997 20 30 ACEDRN COC/C(C)=C\C(=O)NCCCC#N 844474157 583143021 /nfs/dbraw/zinc/14/30/21/583143021.db2.gz QFYRVAXAFKBWOA-CLFYSBASSA-N 0 0 196.250 0.999 20 30 ACEDRN CC[C@@H](C#N)NC(=O)/C=C(/C)COC 844462865 583143040 /nfs/dbraw/zinc/14/30/40/583143040.db2.gz PTHAPZKFPJQQCQ-RDOCRHDPSA-N 0 0 196.250 0.997 20 30 ACEDRN C=C(C)CONc1cc(O)c[nH]1 844618686 583144723 /nfs/dbraw/zinc/14/47/23/583144723.db2.gz FBAUPWOKGFCJTF-UHFFFAOYSA-N 0 0 168.196 0.938 20 30 ACEDRN C=C(C)CON=Cc1cn(C)nn1 844619283 583144988 /nfs/dbraw/zinc/14/49/88/583144988.db2.gz VYSMAHCAWDATPQ-UHFFFAOYSA-N 0 0 180.211 0.742 20 30 ACEDRN C=C(C)CON=Cc1cnnn1C 844619015 583145058 /nfs/dbraw/zinc/14/50/58/583145058.db2.gz RYAAWBIYABESIX-UHFFFAOYSA-N 0 0 180.211 0.742 20 30 ACEDRN C=C[C@H](C)ON=Cc1cnon1 844620413 583145302 /nfs/dbraw/zinc/14/53/02/583145302.db2.gz KMDDFSAYSBNQGW-LURJTMIESA-N 0 0 167.168 0.995 20 30 ACEDRN C=C(C)CON=C1COC1 844620141 583145556 /nfs/dbraw/zinc/14/55/56/583145556.db2.gz QTTFKPZHGHLPTB-UHFFFAOYSA-N 0 0 141.170 0.965 20 30 ACEDRN C=C[C@@H](C)ON=Cc1cnon1 844620415 583145682 /nfs/dbraw/zinc/14/56/82/583145682.db2.gz KMDDFSAYSBNQGW-ZCFIWIBFSA-N 0 0 167.168 0.995 20 30 ACEDRN C=C[C@@H](C)ON=C1COC1 844621207 583145877 /nfs/dbraw/zinc/14/58/77/583145877.db2.gz WGKDCDNKPHOQKN-ZCFIWIBFSA-N 0 0 141.170 0.964 20 30 ACEDRN C=C[C@H](C)ONc1cc(O)c[nH]1 844621107 583146184 /nfs/dbraw/zinc/14/61/84/583146184.db2.gz DKIDXZMRCPLXDF-LURJTMIESA-N 0 0 168.196 0.936 20 30 ACEDRN C=C(C)CON=Cc1ncnn1C 844620680 583146285 /nfs/dbraw/zinc/14/62/85/583146285.db2.gz OJSMATMSGTWCNN-UHFFFAOYSA-N 0 0 180.211 0.742 20 30 ACEDRN C=C[C@H](C)ON=C1COC1 844621206 583146339 /nfs/dbraw/zinc/14/63/39/583146339.db2.gz WGKDCDNKPHOQKN-LURJTMIESA-N 0 0 141.170 0.964 20 30 ACEDRN C=C[C@@H](C)ONc1cc(O)c[nH]1 844621108 583146355 /nfs/dbraw/zinc/14/63/55/583146355.db2.gz DKIDXZMRCPLXDF-ZCFIWIBFSA-N 0 0 168.196 0.936 20 30 ACEDRN C=C[C@H](C)ON=Cc1cnnn1C 844622095 583146625 /nfs/dbraw/zinc/14/66/25/583146625.db2.gz UMXKQKMJAFPCLX-ZETCQYMHSA-N 0 0 180.211 0.740 20 30 ACEDRN C=C[C@@H](C)ON=Cc1cnnn1C 844622094 583146949 /nfs/dbraw/zinc/14/69/49/583146949.db2.gz UMXKQKMJAFPCLX-SSDOTTSWSA-N 0 0 180.211 0.740 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnns1 844780634 583147643 /nfs/dbraw/zinc/14/76/43/583147643.db2.gz XQOLATPJGVAILK-YFKPBYRVSA-N 0 0 199.235 0.774 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H](F)C1 844859175 583147691 /nfs/dbraw/zinc/14/76/91/583147691.db2.gz CSNXSZZXKAQNRA-QMMMGPOBSA-N 0 0 184.214 0.763 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1noc(C)n1 844780297 583147732 /nfs/dbraw/zinc/14/77/32/583147732.db2.gz NLDREJKVOWJYCZ-RXMQYKEDSA-N 0 0 197.194 0.614 20 30 ACEDRN C#CCNC(=O)N(C)[C@H](C)CCO 844861721 583147741 /nfs/dbraw/zinc/14/77/41/583147741.db2.gz OJBGWXPRVFWQKQ-MRVPVSSYSA-N 0 0 184.239 0.032 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H](F)C1 844859172 583147753 /nfs/dbraw/zinc/14/77/53/583147753.db2.gz CSNXSZZXKAQNRA-MRVPVSSYSA-N 0 0 184.214 0.763 20 30 ACEDRN C=C(C)CONC(=O)c1noc(C)n1 844778990 583147773 /nfs/dbraw/zinc/14/77/73/583147773.db2.gz CUCYTNCXMSSXMO-UHFFFAOYSA-N 0 0 197.194 0.616 20 30 ACEDRN C=C[C@@H](C)ON=C1CCN(C)C1=O 844626635 583147819 /nfs/dbraw/zinc/14/78/19/583147819.db2.gz YUIICQCGSKFBLJ-SSDOTTSWSA-N 0 0 182.223 0.796 20 30 ACEDRN CC(C)(CO)CS 5395402 583147824 /nfs/dbraw/zinc/14/78/24/583147824.db2.gz YCCMKEDQXNVBHB-UHFFFAOYSA-N 0 0 120.217 0.935 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnns1 844780633 583148082 /nfs/dbraw/zinc/14/80/82/583148082.db2.gz XQOLATPJGVAILK-RXMQYKEDSA-N 0 0 199.235 0.774 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1noc(C)n1 844780298 583147976 /nfs/dbraw/zinc/14/79/76/583147976.db2.gz NLDREJKVOWJYCZ-YFKPBYRVSA-N 0 0 197.194 0.614 20 30 ACEDRN C=C[C@H](C)ON=C1CCN(C)C1=O 844626636 583147979 /nfs/dbraw/zinc/14/79/79/583147979.db2.gz YUIICQCGSKFBLJ-ZETCQYMHSA-N 0 0 182.223 0.796 20 30 ACEDRN C#CCOCCNC(=O)C1CSC1 867370366 583148020 /nfs/dbraw/zinc/14/80/20/583148020.db2.gz TWINRVRSSDEGHK-UHFFFAOYSA-N 0 0 199.275 0.115 20 30 ACEDRN C#CCCOC(=O)N[C@H]1C[C@@H](O)C1 867374592 583148046 /nfs/dbraw/zinc/14/80/46/583148046.db2.gz HUDDENGNDNHWCU-OCAPTIKFSA-N 0 0 183.207 0.259 20 30 ACEDRN C=C(C)CONC(=O)c1cnns1 844780665 583148058 /nfs/dbraw/zinc/14/80/58/583148058.db2.gz YOPMQWGTJNJPPR-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN C#CCNC(=O)C[C@@H](C)n1ccnc1 845096467 583148316 /nfs/dbraw/zinc/14/83/16/583148316.db2.gz KACMIWPBCDUCMR-SECBINFHSA-N 0 0 191.234 0.584 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1=NCCS1 845108788 583148347 /nfs/dbraw/zinc/14/83/47/583148347.db2.gz LLCKBWTYOWBYQI-LURJTMIESA-N 0 0 197.263 0.755 20 30 ACEDRN C#CCNC(=O)C[C@H](C)n1ccnc1 845096468 583148392 /nfs/dbraw/zinc/14/83/92/583148392.db2.gz KACMIWPBCDUCMR-VIFPVBQESA-N 0 0 191.234 0.584 20 30 ACEDRN C=CCNC(=O)/C=C(\C)COC 845072422 583148398 /nfs/dbraw/zinc/14/83/98/583148398.db2.gz LQFPWHVRDCMQCM-SOFGYWHQSA-N 0 0 169.224 0.881 20 30 ACEDRN C=CCCC(=O)OC[C@@H]1CCC(=O)N1 845114675 583148441 /nfs/dbraw/zinc/14/84/41/583148441.db2.gz UMRGJZHEDZQMSS-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C=CCNC(=O)Cc1nonc1C 845072428 583148450 /nfs/dbraw/zinc/14/84/50/583148450.db2.gz LYQMXTFDZALCLO-UHFFFAOYSA-N 0 0 181.195 0.223 20 30 ACEDRN C#CCNC(=O)/C=C(/C)COC 845096420 583148546 /nfs/dbraw/zinc/14/85/46/583148546.db2.gz IXNQZUMTDKNNLQ-VURMDHGXSA-N 0 0 167.208 0.329 20 30 ACEDRN C=CCCOC(=O)[C@@]1(O)CCOC1 845177314 583148594 /nfs/dbraw/zinc/14/85/94/583148594.db2.gz MIEXJDUVYWRFEX-SECBINFHSA-N 0 0 186.207 0.257 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)OC 845142087 583148631 /nfs/dbraw/zinc/14/86/31/583148631.db2.gz MTKROXPWIIVXJA-LURJTMIESA-N 0 0 156.185 0.556 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)OC 845142096 583148685 /nfs/dbraw/zinc/14/86/85/583148685.db2.gz MTKROXPWIIVXJA-ZCFIWIBFSA-N 0 0 156.185 0.556 20 30 ACEDRN C[C@H](CCO)N(C)C(=O)NCCC#N 845155085 583148700 /nfs/dbraw/zinc/14/87/00/583148700.db2.gz HNBVBDZXQUTJFB-MRVPVSSYSA-N 0 0 199.254 0.312 20 30 ACEDRN C=CCCOC(=O)[C@]1(O)CCOC1 845177315 583148802 /nfs/dbraw/zinc/14/88/02/583148802.db2.gz MIEXJDUVYWRFEX-VIFPVBQESA-N 0 0 186.207 0.257 20 30 ACEDRN C[C@@H](CCO)N(C)C(=O)NCCC#N 845155086 583148810 /nfs/dbraw/zinc/14/88/10/583148810.db2.gz HNBVBDZXQUTJFB-QMMMGPOBSA-N 0 0 199.254 0.312 20 30 ACEDRN C=CCNC(=O)/C=C(/C)COC 845072423 583148829 /nfs/dbraw/zinc/14/88/29/583148829.db2.gz LQFPWHVRDCMQCM-VURMDHGXSA-N 0 0 169.224 0.881 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1=NCCS1 845108814 583148862 /nfs/dbraw/zinc/14/88/62/583148862.db2.gz LLCKBWTYOWBYQI-ZCFIWIBFSA-N 0 0 197.263 0.755 20 30 ACEDRN C#CCNC(=O)Cc1ccn(CC)n1 845098287 583148956 /nfs/dbraw/zinc/14/89/56/583148956.db2.gz YQFMWZNYMZDAMM-UHFFFAOYSA-N 0 0 191.234 0.195 20 30 ACEDRN C#CCNC(=O)/C=C(\C)COC 845096419 583148969 /nfs/dbraw/zinc/14/89/69/583148969.db2.gz IXNQZUMTDKNNLQ-SOFGYWHQSA-N 0 0 167.208 0.329 20 30 ACEDRN COC/C(C)=C/C(=O)NCC#N 845358658 583149142 /nfs/dbraw/zinc/14/91/42/583149142.db2.gz BOSGQTWDJDNBFI-FNORWQNLSA-N 0 0 168.196 0.219 20 30 ACEDRN COC/C(C)=C\C(=O)N[C@H](C)CC#N 845337250 583149228 /nfs/dbraw/zinc/14/92/28/583149228.db2.gz XXEXCNFGPDWKCJ-JGAIRUGNSA-N 0 0 196.250 0.997 20 30 ACEDRN C=CCOC(=O)C(C)(C)CNC(C)=O 845253226 583149231 /nfs/dbraw/zinc/14/92/31/583149231.db2.gz LHCRQERQDRGQDS-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN COC/C(C)=C\C(=O)OCC#N 845242855 583149250 /nfs/dbraw/zinc/14/92/50/583149250.db2.gz UCKOJMVCQVQNHK-ALCCZGGFSA-N 0 0 169.180 0.646 20 30 ACEDRN COC/C(C)=C\C(=O)N(C)CC#N 845351896 583149260 /nfs/dbraw/zinc/14/92/60/583149260.db2.gz WQNMVUYLRGFVMN-VURMDHGXSA-N 0 0 182.223 0.561 20 30 ACEDRN COC/C(C)=C/C(=O)OCC#N 845242866 583149282 /nfs/dbraw/zinc/14/92/82/583149282.db2.gz UCKOJMVCQVQNHK-FNORWQNLSA-N 0 0 169.180 0.646 20 30 ACEDRN COC/C(C)=C/C(=O)N[C@H](C)CC#N 845337249 583149427 /nfs/dbraw/zinc/14/94/27/583149427.db2.gz XXEXCNFGPDWKCJ-BNICOGTQSA-N 0 0 196.250 0.997 20 30 ACEDRN CC(=O)NCC(C)(C)C(=O)OCC#N 845253330 583149447 /nfs/dbraw/zinc/14/94/47/583149447.db2.gz TYQMOZCOGSCIRF-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN C#CCOC(=O)/C=C(\C)COC 845249011 583149482 /nfs/dbraw/zinc/14/94/82/583149482.db2.gz TVYBQIUSGSNBEM-SOFGYWHQSA-N 0 0 168.192 0.756 20 30 ACEDRN C[C@@H](CC(=O)OCC#N)n1ccnc1 845278891 583149500 /nfs/dbraw/zinc/14/95/00/583149500.db2.gz XCGMBXUKWDDOMG-QMMMGPOBSA-N 0 0 193.206 0.901 20 30 ACEDRN COC/C(C)=C/C(=O)N(C)CC#N 845351875 583149544 /nfs/dbraw/zinc/14/95/44/583149544.db2.gz WQNMVUYLRGFVMN-SOFGYWHQSA-N 0 0 182.223 0.561 20 30 ACEDRN C=C[C@@H](C)ONC(=O)N1CC(F)C1 845622300 583150420 /nfs/dbraw/zinc/15/04/20/583150420.db2.gz CRQMPXOTXINXDH-ZCFIWIBFSA-N 0 0 188.202 0.856 20 30 ACEDRN COC/C(C)=C\C(=O)N[C@@H](C)CC#N 845337252 583149579 /nfs/dbraw/zinc/14/95/79/583149579.db2.gz XXEXCNFGPDWKCJ-XZLDQRQTSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCOC(=O)/C=C(/C)COC 845249012 583149581 /nfs/dbraw/zinc/14/95/81/583149581.db2.gz TVYBQIUSGSNBEM-VURMDHGXSA-N 0 0 168.192 0.756 20 30 ACEDRN COC/C(C)=C\C(=O)N(C)CCC#N 845279781 583149587 /nfs/dbraw/zinc/14/95/87/583149587.db2.gz OTPRUEKOZMYEEQ-CLFYSBASSA-N 0 0 196.250 0.951 20 30 ACEDRN C#CCOC(=O)Cc1ccn(CC)n1 845294215 583149608 /nfs/dbraw/zinc/14/96/08/583149608.db2.gz ONHFIHIDXRGFQV-UHFFFAOYSA-N 0 0 192.218 0.622 20 30 ACEDRN CCn1ccc(CC(=O)OCC#N)n1 845295531 583149619 /nfs/dbraw/zinc/14/96/19/583149619.db2.gz MTZIVDUWJILQHS-UHFFFAOYSA-N 0 0 193.206 0.512 20 30 ACEDRN COC/C(C)=C/C(=O)N(C)CCC#N 845279782 583149626 /nfs/dbraw/zinc/14/96/26/583149626.db2.gz OTPRUEKOZMYEEQ-VQHVLOKHSA-N 0 0 196.250 0.951 20 30 ACEDRN C[C@H](CC(=O)OCC#N)n1ccnc1 845278890 583149639 /nfs/dbraw/zinc/14/96/39/583149639.db2.gz XCGMBXUKWDDOMG-MRVPVSSYSA-N 0 0 193.206 0.901 20 30 ACEDRN COC/C(C)=C/C(=O)N[C@@H](C)CC#N 845337251 583149654 /nfs/dbraw/zinc/14/96/54/583149654.db2.gz XXEXCNFGPDWKCJ-ORZBULNSSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCOC(=O)C(C)(C)CNC(C)=O 845251137 583149692 /nfs/dbraw/zinc/14/96/92/583149692.db2.gz ASFPSJAMASQKJE-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN COC/C(C)=C\C(=O)NCC#N 845358657 583149718 /nfs/dbraw/zinc/14/97/18/583149718.db2.gz BOSGQTWDJDNBFI-ALCCZGGFSA-N 0 0 168.196 0.219 20 30 ACEDRN C=C(C)CONC(=O)N(C)CCO 845604224 583150071 /nfs/dbraw/zinc/15/00/71/583150071.db2.gz ZTPMBTDKUVNNSB-UHFFFAOYSA-N 0 0 188.227 0.128 20 30 ACEDRN COC/C(C)=C/C(=O)NC[C@@H](C)C#N 845474851 583150114 /nfs/dbraw/zinc/15/01/14/583150114.db2.gz MUYOFSSLZZLHKO-SGDMMICCSA-N 0 0 196.250 0.855 20 30 ACEDRN COC/C(C)=C/C(=O)NC[C@H](C)C#N 845474854 583150120 /nfs/dbraw/zinc/15/01/20/583150120.db2.gz MUYOFSSLZZLHKO-VGANXODHSA-N 0 0 196.250 0.855 20 30 ACEDRN O=C(CCc1cccnc1)NO 105896321 583150160 /nfs/dbraw/zinc/15/01/60/583150160.db2.gz BFZUQWLPTNEZNY-UHFFFAOYSA-N 0 0 166.180 0.520 20 30 ACEDRN C#CCCNC(=O)Cc1cc(C)no1 845518742 583150181 /nfs/dbraw/zinc/15/01/81/583150181.db2.gz VGXMUADUVVRESI-UHFFFAOYSA-N 0 0 192.218 0.665 20 30 ACEDRN C=C[C@H](C)ONC(=O)N1CC(F)C1 845622299 583150297 /nfs/dbraw/zinc/15/02/97/583150297.db2.gz CRQMPXOTXINXDH-LURJTMIESA-N 0 0 188.202 0.856 20 30 ACEDRN C#CCCNC(=O)NOCC(=C)C 845597702 583150308 /nfs/dbraw/zinc/15/03/08/583150308.db2.gz RDEAABQYOXAOBI-UHFFFAOYSA-N 0 0 182.223 0.817 20 30 ACEDRN C=C(C)CONC(=O)NC[C@H](C)O 845604772 583150386 /nfs/dbraw/zinc/15/03/86/583150386.db2.gz FYBOTSJIGSWRRD-ZETCQYMHSA-N 0 0 188.227 0.174 20 30 ACEDRN C#CCCNC(=O)Cc1nonc1C 845517535 583150431 /nfs/dbraw/zinc/15/04/31/583150431.db2.gz OBUDPKGHUXBTIG-UHFFFAOYSA-N 0 0 193.206 0.060 20 30 ACEDRN COC/C(C)=C\C(=O)NC[C@H](C)C#N 845474852 583150483 /nfs/dbraw/zinc/15/04/83/583150483.db2.gz MUYOFSSLZZLHKO-USYJTPIQSA-N 0 0 196.250 0.855 20 30 ACEDRN COC/C(C)=C\C(=O)NC[C@@H](C)C#N 845474849 583150509 /nfs/dbraw/zinc/15/05/09/583150509.db2.gz MUYOFSSLZZLHKO-OTOXVQDCSA-N 0 0 196.250 0.855 20 30 ACEDRN C=C[C@H](C)ONC(=O)N(C)CCO 845627100 583150732 /nfs/dbraw/zinc/15/07/32/583150732.db2.gz OSPLLRIETZPYCV-ZETCQYMHSA-N 0 0 188.227 0.126 20 30 ACEDRN C#C[C@H](C)NC(=O)NOCC(=C)C 845612640 583150764 /nfs/dbraw/zinc/15/07/64/583150764.db2.gz MUBGQQVDKCWIDS-QMMMGPOBSA-N 0 0 182.223 0.815 20 30 ACEDRN C#C[C@H](C)NC(=O)NO[C@H](C)C=C 845620563 583150783 /nfs/dbraw/zinc/15/07/83/583150783.db2.gz SELJNWXWJIOKEW-JGVFFNPUSA-N 0 0 182.223 0.813 20 30 ACEDRN C#CCCNC(=O)NO[C@@H](C)C=C 845632122 583150785 /nfs/dbraw/zinc/15/07/85/583150785.db2.gz IROBDDSHZBXEGJ-QMMMGPOBSA-N 0 0 182.223 0.815 20 30 ACEDRN C#CCN(C)C(=O)NOCC(=C)C 845611342 583150806 /nfs/dbraw/zinc/15/08/06/583150806.db2.gz CRFTWNMMSIGNOT-UHFFFAOYSA-N 0 0 182.223 0.769 20 30 ACEDRN C=C(C)CONC(=O)N1CC(F)C1 845607034 583150809 /nfs/dbraw/zinc/15/08/09/583150809.db2.gz XSWYDOBYXKYHDY-UHFFFAOYSA-N 0 0 188.202 0.857 20 30 ACEDRN C#C[C@@H](C)NC(=O)NO[C@H](C)C=C 845620562 583150825 /nfs/dbraw/zinc/15/08/25/583150825.db2.gz SELJNWXWJIOKEW-HTQZYQBOSA-N 0 0 182.223 0.813 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOCC(=C)C 845612638 583150834 /nfs/dbraw/zinc/15/08/34/583150834.db2.gz MUBGQQVDKCWIDS-MRVPVSSYSA-N 0 0 182.223 0.815 20 30 ACEDRN C=C[C@H](C)ONC(=O)NC[C@H](C)O 845626010 583150850 /nfs/dbraw/zinc/15/08/50/583150850.db2.gz QGUPGTOJYCOJQX-BQBZGAKWSA-N 0 0 188.227 0.173 20 30 ACEDRN C=C[C@@H](C)ONC(=O)N1CCC1 845634428 583150857 /nfs/dbraw/zinc/15/08/57/583150857.db2.gz UFVHXABTLRURDW-SSDOTTSWSA-N 0 0 170.212 0.908 20 30 ACEDRN C=C[C@H](C)ONC(=O)N1CCC1 845634431 583150870 /nfs/dbraw/zinc/15/08/70/583150870.db2.gz UFVHXABTLRURDW-ZETCQYMHSA-N 0 0 170.212 0.908 20 30 ACEDRN C=C[C@@H](C)ONC(=O)N(C)CCO 845627099 583150905 /nfs/dbraw/zinc/15/09/05/583150905.db2.gz OSPLLRIETZPYCV-SSDOTTSWSA-N 0 0 188.227 0.126 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)c1cn[nH]c1 845689346 583150942 /nfs/dbraw/zinc/15/09/42/583150942.db2.gz ZHDHCMNBTOMDBL-SSDOTTSWSA-N 0 0 192.222 0.922 20 30 ACEDRN C#C[C@H](C)NC(=O)NO[C@@H](C)C=C 845620565 583150977 /nfs/dbraw/zinc/15/09/77/583150977.db2.gz SELJNWXWJIOKEW-YUMQZZPRSA-N 0 0 182.223 0.813 20 30 ACEDRN C#CCCNC(=O)NO[C@H](C)C=C 845632121 583151018 /nfs/dbraw/zinc/15/10/18/583151018.db2.gz IROBDDSHZBXEGJ-MRVPVSSYSA-N 0 0 182.223 0.815 20 30 ACEDRN C=C[C@H](C)ONC(=O)NCCF 845622031 583151021 /nfs/dbraw/zinc/15/10/21/583151021.db2.gz ICWXHHVAVHCIOC-LURJTMIESA-N 0 0 176.191 0.761 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NC[C@H](C)O 845626013 583151039 /nfs/dbraw/zinc/15/10/39/583151039.db2.gz QGUPGTOJYCOJQX-NKWVEPMBSA-N 0 0 188.227 0.173 20 30 ACEDRN C#C[C@@H](C)NC(=O)NO[C@@H](C)C=C 845620564 583151051 /nfs/dbraw/zinc/15/10/51/583151051.db2.gz SELJNWXWJIOKEW-SFYZADRCSA-N 0 0 182.223 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)c1cn[nH]c1 845689348 583151095 /nfs/dbraw/zinc/15/10/95/583151095.db2.gz ZHDHCMNBTOMDBL-ZETCQYMHSA-N 0 0 192.222 0.922 20 30 ACEDRN C#CCN(C)C(=O)NO[C@@H](C)C=C 845620155 583151097 /nfs/dbraw/zinc/15/10/97/583151097.db2.gz PCXQSWJBXRHDOM-QMMMGPOBSA-N 0 0 182.223 0.767 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NCC#CC 845618997 583151114 /nfs/dbraw/zinc/15/11/14/583151114.db2.gz JDEPYDYNRBQISV-MRVPVSSYSA-N 0 0 182.223 0.815 20 30 ACEDRN C=C(C)CONC(=O)N(C)OC 845606250 583151155 /nfs/dbraw/zinc/15/11/55/583151155.db2.gz PSGUMQKHFIDTCH-UHFFFAOYSA-N 0 0 174.200 0.697 20 30 ACEDRN C#CCN(C)C(=O)NO[C@H](C)C=C 845620152 583151161 /nfs/dbraw/zinc/15/11/61/583151161.db2.gz PCXQSWJBXRHDOM-MRVPVSSYSA-N 0 0 182.223 0.767 20 30 ACEDRN C=C(C)CONC(=O)NCC#CC 845611422 583151167 /nfs/dbraw/zinc/15/11/67/583151167.db2.gz FTLOARPRZPBIBQ-UHFFFAOYSA-N 0 0 182.223 0.817 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NCCF 845622032 583151168 /nfs/dbraw/zinc/15/11/68/583151168.db2.gz ICWXHHVAVHCIOC-ZCFIWIBFSA-N 0 0 176.191 0.761 20 30 ACEDRN C=C(C)CONC(=O)NCCF 845607568 583151195 /nfs/dbraw/zinc/15/11/95/583151195.db2.gz DRKLDCMVOBKEET-UHFFFAOYSA-N 0 0 176.191 0.763 20 30 ACEDRN C=C(C)CONC(=O)NC[C@@H](C)O 845606259 583151213 /nfs/dbraw/zinc/15/12/13/583151213.db2.gz FYBOTSJIGSWRRD-SSDOTTSWSA-N 0 0 188.227 0.174 20 30 ACEDRN C=C[C@H](C)ONC(=O)NCC#CC 845619002 583151215 /nfs/dbraw/zinc/15/12/15/583151215.db2.gz JDEPYDYNRBQISV-QMMMGPOBSA-N 0 0 182.223 0.815 20 30 ACEDRN C#CCCOC(=O)NC[C@@H]1COCO1 867396922 583151336 /nfs/dbraw/zinc/15/13/36/583151336.db2.gz FWZCKYBYCJRDFT-MRVPVSSYSA-N 0 0 199.206 0.109 20 30 ACEDRN C#CCNS(=O)(=O)[C@H](C)CCC 845799871 583151374 /nfs/dbraw/zinc/15/13/74/583151374.db2.gz WBNAGMUDUKBXGE-MRVPVSSYSA-N 0 0 189.280 0.728 20 30 ACEDRN C#CCCOC(=O)NC1(C(C)=O)CC1 867392950 583151405 /nfs/dbraw/zinc/15/14/05/583151405.db2.gz AXDQDODGXHPQMS-UHFFFAOYSA-N 0 0 195.218 0.858 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1nonc1C 845764919 583151425 /nfs/dbraw/zinc/15/14/25/583151425.db2.gz KNYFKVVCEWFTBV-LURJTMIESA-N 0 0 195.222 0.611 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1nonc1C 845764921 583151485 /nfs/dbraw/zinc/15/14/85/583151485.db2.gz KNYFKVVCEWFTBV-ZCFIWIBFSA-N 0 0 195.222 0.611 20 30 ACEDRN C#CCNS(=O)(=O)[C@@H](C)CCC 845799874 583151692 /nfs/dbraw/zinc/15/16/92/583151692.db2.gz WBNAGMUDUKBXGE-QMMMGPOBSA-N 0 0 189.280 0.728 20 30 ACEDRN C#CCCOC(=O)NC[C@H]1COCO1 867396923 583151735 /nfs/dbraw/zinc/15/17/35/583151735.db2.gz FWZCKYBYCJRDFT-QMMMGPOBSA-N 0 0 199.206 0.109 20 30 ACEDRN C#CCN(C)C(=O)/C=C(\C)COC 846000912 583151975 /nfs/dbraw/zinc/15/19/75/583151975.db2.gz YDRBQHKSFCXIEI-VQHVLOKHSA-N 0 0 181.235 0.671 20 30 ACEDRN C=C(C)CNC(=O)Cc1nonc1C 845959645 583152007 /nfs/dbraw/zinc/15/20/07/583152007.db2.gz GSFNVSXZTBIMRA-UHFFFAOYSA-N 0 0 195.222 0.613 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1=NO[C@H](C)C1 845900478 583152071 /nfs/dbraw/zinc/15/20/71/583152071.db2.gz TVEXKZHCKCWJBV-RQJHMYQMSA-N 0 0 195.222 0.775 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](CO)C1CC1 845909245 583152132 /nfs/dbraw/zinc/15/21/32/583152132.db2.gz UOQQICPKYUCKDM-IONNQARKSA-N 0 0 196.250 0.423 20 30 ACEDRN CC#CCNC(=O)/C=C(/C)COC 845903201 583152158 /nfs/dbraw/zinc/15/21/58/583152158.db2.gz XHQIUJGUJYCJGU-CLFYSBASSA-N 0 0 181.235 0.719 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1nonc1C 845956758 583152183 /nfs/dbraw/zinc/15/21/83/583152183.db2.gz MTFGBJWVRFPLAE-LURJTMIESA-N 0 0 193.206 0.058 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](CO)C1CC1 845909243 583152238 /nfs/dbraw/zinc/15/22/38/583152238.db2.gz UOQQICPKYUCKDM-APPZFPTMSA-N 0 0 196.250 0.423 20 30 ACEDRN CC#CCNC(=O)/C=C(\C)COC 845903203 583152251 /nfs/dbraw/zinc/15/22/51/583152251.db2.gz XHQIUJGUJYCJGU-VQHVLOKHSA-N 0 0 181.235 0.719 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1=NO[C@@H](C)C1 845900472 583152322 /nfs/dbraw/zinc/15/23/22/583152322.db2.gz TVEXKZHCKCWJBV-NKWVEPMBSA-N 0 0 195.222 0.775 20 30 ACEDRN CC(C)(C)C#CC[C@@H]([NH3+])C(=O)[O-] 206749758 583152371 /nfs/dbraw/zinc/15/23/71/583152371.db2.gz OURDSQVJLLVWCA-SSDOTTSWSA-N 0 0 169.224 0.838 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1=NO[C@H](C)C1 845900475 583152380 /nfs/dbraw/zinc/15/23/80/583152380.db2.gz TVEXKZHCKCWJBV-RNFRBKRXSA-N 0 0 195.222 0.775 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](CO)C1CC1 845909246 583152437 /nfs/dbraw/zinc/15/24/37/583152437.db2.gz UOQQICPKYUCKDM-VXNVDRBHSA-N 0 0 196.250 0.423 20 30 ACEDRN CC#CCNC(=O)Cc1nonc1C 845902660 583152467 /nfs/dbraw/zinc/15/24/67/583152467.db2.gz UEGAOJHXQVJZAH-UHFFFAOYSA-N 0 0 193.206 0.060 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](CO)C1CC1 845909244 583152473 /nfs/dbraw/zinc/15/24/73/583152473.db2.gz UOQQICPKYUCKDM-CBAPKCEASA-N 0 0 196.250 0.423 20 30 ACEDRN C#CCOCCNC(=O)[C@@H](C#N)CC 845942308 583152494 /nfs/dbraw/zinc/15/24/94/583152494.db2.gz RBXABIPSANCQQC-SECBINFHSA-N 0 0 194.234 0.302 20 30 ACEDRN CC[C@H](C#N)C(=O)NN1CCCC1=O 845925486 583152502 /nfs/dbraw/zinc/15/25/02/583152502.db2.gz KXTFXWSVDUTUDV-SSDOTTSWSA-N 0 0 195.222 0.190 20 30 ACEDRN C#CCOCCNC(=O)[C@H](C#N)CC 845942309 583152504 /nfs/dbraw/zinc/15/25/04/583152504.db2.gz RBXABIPSANCQQC-VIFPVBQESA-N 0 0 194.234 0.302 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1=NO[C@@H](C)C1 845900467 583152514 /nfs/dbraw/zinc/15/25/14/583152514.db2.gz TVEXKZHCKCWJBV-BQBZGAKWSA-N 0 0 195.222 0.775 20 30 ACEDRN C=CCN(C)C(=O)Cc1nonc1C 845960356 583152521 /nfs/dbraw/zinc/15/25/21/583152521.db2.gz KRZRISOBBWSINP-UHFFFAOYSA-N 0 0 195.222 0.565 20 30 ACEDRN C#CCN(C)C(=O)Cc1nonc1C 846000970 583152535 /nfs/dbraw/zinc/15/25/35/583152535.db2.gz ZPUUNWMZZQNVGP-UHFFFAOYSA-N 0 0 193.206 0.012 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cc(C)no1 845957056 583152551 /nfs/dbraw/zinc/15/25/51/583152551.db2.gz PUMPXCFUOAJJJT-ZETCQYMHSA-N 0 0 192.218 0.663 20 30 ACEDRN C#CCN(C)C(=O)/C=C(/C)COC 846000911 583152560 /nfs/dbraw/zinc/15/25/60/583152560.db2.gz YDRBQHKSFCXIEI-CLFYSBASSA-N 0 0 181.235 0.671 20 30 ACEDRN CC[C@@H](C#N)C(=O)NN1CCCC1=O 845925489 583152584 /nfs/dbraw/zinc/15/25/84/583152584.db2.gz KXTFXWSVDUTUDV-ZETCQYMHSA-N 0 0 195.222 0.190 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cc(C)no1 845957054 583152602 /nfs/dbraw/zinc/15/26/02/583152602.db2.gz PUMPXCFUOAJJJT-SSDOTTSWSA-N 0 0 192.218 0.663 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1nonc1C 845956759 583152608 /nfs/dbraw/zinc/15/26/08/583152608.db2.gz MTFGBJWVRFPLAE-ZCFIWIBFSA-N 0 0 193.206 0.058 20 30 ACEDRN C=C(C)CONC(=O)[C@@H](CC)CO 846535016 583154320 /nfs/dbraw/zinc/15/43/20/583154320.db2.gz MQCWAQCZCZFBDD-QMMMGPOBSA-N 0 0 187.239 0.629 20 30 ACEDRN C#CCN(CC#N)C(=O)C(C#N)CC 846067137 583152816 /nfs/dbraw/zinc/15/28/16/583152816.db2.gz NSXWXDJKOBNUJA-VIFPVBQESA-N 0 0 189.218 0.522 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCC#N 846035210 583153067 /nfs/dbraw/zinc/15/30/67/583153067.db2.gz SLALTVSRZNNPFH-ZETCQYMHSA-N 0 0 165.196 0.566 20 30 ACEDRN C#CCN(CC#N)C(=O)C(C#N)CC 846067136 583153069 /nfs/dbraw/zinc/15/30/69/583153069.db2.gz NSXWXDJKOBNUJA-SECBINFHSA-N 0 0 189.218 0.522 20 30 ACEDRN C=C(C)CONC(=O)c1cncn1C 846535214 583154347 /nfs/dbraw/zinc/15/43/47/583154347.db2.gz SZBGRCTUAWZRAR-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN CC#CC(=O)NCCOC(=O)C1CC1 846076768 583153209 /nfs/dbraw/zinc/15/32/09/583153209.db2.gz DIYFWPGBDXHJBI-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN COC/C(C)=C/C(=O)NCCC#N 846035188 583153360 /nfs/dbraw/zinc/15/33/60/583153360.db2.gz SDQMUXORSZSLOI-SOFGYWHQSA-N 0 0 182.223 0.609 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCC#N 846035209 583153409 /nfs/dbraw/zinc/15/34/09/583153409.db2.gz SLALTVSRZNNPFH-SSDOTTSWSA-N 0 0 165.196 0.566 20 30 ACEDRN COC/C(C)=C\C(=O)NCCC#N 846035189 583153483 /nfs/dbraw/zinc/15/34/83/583153483.db2.gz SDQMUXORSZSLOI-VURMDHGXSA-N 0 0 182.223 0.609 20 30 ACEDRN CC[C@H](C#N)C(=O)NC(CF)CF 846232316 583153583 /nfs/dbraw/zinc/15/35/83/583153583.db2.gz QWHYQVLDQDIXMC-ZCFIWIBFSA-N 0 0 190.193 0.960 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H]1CC[C@H]1O 846267191 583153622 /nfs/dbraw/zinc/15/36/22/583153622.db2.gz PDEYNADBOHPCIR-XLPZGREQSA-N 0 0 182.223 0.176 20 30 ACEDRN CC#CC(=O)NC(C)(C)c1ncc[nH]1 846244686 583153735 /nfs/dbraw/zinc/15/37/35/583153735.db2.gz NCOVVAXXUYKOLW-UHFFFAOYSA-N 0 0 191.234 0.784 20 30 ACEDRN COC/C(C)=C\C(=O)N1CC(C#N)C1 846222794 583153769 /nfs/dbraw/zinc/15/37/69/583153769.db2.gz PXEGGSHEJUQESH-BAQGIRSFSA-N 0 0 194.234 0.561 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC(CF)CF 846232303 583153841 /nfs/dbraw/zinc/15/38/41/583153841.db2.gz QWHYQVLDQDIXMC-LURJTMIESA-N 0 0 190.193 0.960 20 30 ACEDRN C=CCONC(=O)/C=C(/C)COC 846248483 583153899 /nfs/dbraw/zinc/15/38/99/583153899.db2.gz GNDZOMKSLNOHEB-VURMDHGXSA-N 0 0 185.223 0.813 20 30 ACEDRN COC/C(C)=C/C(=O)N1CC(C#N)C1 846222795 583153957 /nfs/dbraw/zinc/15/39/57/583153957.db2.gz PXEGGSHEJUQESH-FPYGCLRLSA-N 0 0 194.234 0.561 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1CC[C@H]1O 846267190 583154017 /nfs/dbraw/zinc/15/40/17/583154017.db2.gz PDEYNADBOHPCIR-BWZBUEFSSA-N 0 0 182.223 0.176 20 30 ACEDRN C=CCONC(=O)/C=C(\C)COC 846248482 583154018 /nfs/dbraw/zinc/15/40/18/583154018.db2.gz GNDZOMKSLNOHEB-SOFGYWHQSA-N 0 0 185.223 0.813 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C[C@@H](O)C1CC1 846263619 583154039 /nfs/dbraw/zinc/15/40/39/583154039.db2.gz OSKWEWBJMJQREL-SECBINFHSA-N 0 0 199.250 0.330 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C[C@H](O)C1CC1 846263620 583154181 /nfs/dbraw/zinc/15/41/81/583154181.db2.gz OSKWEWBJMJQREL-VIFPVBQESA-N 0 0 199.250 0.330 20 30 ACEDRN C=C(C)CONC(=O)/C=C/COC 846534922 583154287 /nfs/dbraw/zinc/15/42/87/583154287.db2.gz IZRITURFTQOEAL-SNAWJCMRSA-N 0 0 185.223 0.813 20 30 ACEDRN C=C(CO)C(=O)NC1CC=CC1 846529076 583154293 /nfs/dbraw/zinc/15/42/93/583154293.db2.gz YEATYLIIDNIXOQ-UHFFFAOYSA-N 0 0 167.208 0.370 20 30 ACEDRN C=C(C)CONC(=O)c1[nH]nnc1C 846535069 583154301 /nfs/dbraw/zinc/15/43/01/583154301.db2.gz OKTTUVDHAFMYTI-UHFFFAOYSA-N 0 0 196.210 0.351 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ncn(C)n1 846552523 583157394 /nfs/dbraw/zinc/15/73/94/583157394.db2.gz JODATLRILHMJBA-ZCFIWIBFSA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1[nH]nnc1C 846553390 583157396 /nfs/dbraw/zinc/15/73/96/583157396.db2.gz CENLFAPQSBPKFZ-YFKPBYRVSA-N 0 0 196.210 0.349 20 30 ACEDRN C=C(C)CONC(=O)c1n[nH]cc1C 846534026 583154452 /nfs/dbraw/zinc/15/44/52/583154452.db2.gz RUKIVIWKOZSSJP-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=C(C)CONC(=O)c1cnn(C)n1 846534136 583154467 /nfs/dbraw/zinc/15/44/67/583154467.db2.gz TYBGNTRCNVYNQT-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C=C(C)CONC(=O)[C@@H]1CCC(=O)C1 846532891 583154476 /nfs/dbraw/zinc/15/44/76/583154476.db2.gz YFPHEHYSISGVGQ-MRVPVSSYSA-N 0 0 197.234 0.980 20 30 ACEDRN C#CCN(C(=O)C1CSC1)C1CC1 867426274 583154501 /nfs/dbraw/zinc/15/45/01/583154501.db2.gz RJUZPOYEDGMDPS-UHFFFAOYSA-N 0 0 195.287 0.974 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C1CC(=O)C1 846549320 583154550 /nfs/dbraw/zinc/15/45/50/583154550.db2.gz QRPGDOMAJSMUNX-ZCFIWIBFSA-N 0 0 183.207 0.588 20 30 ACEDRN C#CCN(C(=O)CCCCO)C1CC1 867425360 583154565 /nfs/dbraw/zinc/15/45/65/583154565.db2.gz FAUPGLJNLWKRJZ-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnn(C)n1 846552318 583154567 /nfs/dbraw/zinc/15/45/67/583154567.db2.gz FPGGJHUOPKBHAG-ZCFIWIBFSA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnc(C)[nH]1 846545428 583154568 /nfs/dbraw/zinc/15/45/68/583154568.db2.gz OFDZTNLDJRUZEW-ZCFIWIBFSA-N 0 0 195.222 0.954 20 30 ACEDRN C#CC(=O)N1CCC([C@@H](C)CO)CC1 846477776 583154581 /nfs/dbraw/zinc/15/45/81/583154581.db2.gz YBFGZNPMWKJVCD-VIFPVBQESA-N 0 0 195.262 0.487 20 30 ACEDRN C=C(CO)C(=O)NC1(C2CCC2)CC1 846477377 583154584 /nfs/dbraw/zinc/15/45/84/583154584.db2.gz IPQOYQRSDAPLCC-UHFFFAOYSA-N 0 0 195.262 0.984 20 30 ACEDRN C#CC(=O)N1CCC([C@H](C)CO)CC1 846477773 583154593 /nfs/dbraw/zinc/15/45/93/583154593.db2.gz YBFGZNPMWKJVCD-SECBINFHSA-N 0 0 195.262 0.487 20 30 ACEDRN C=C(C)CONC(=O)c1nc(C)no1 846535012 583154603 /nfs/dbraw/zinc/15/46/03/583154603.db2.gz MOBWYNVVHJREBZ-UHFFFAOYSA-N 0 0 197.194 0.616 20 30 ACEDRN C=C(C)CONC(=O)[C@H](CC)CO 846535015 583154649 /nfs/dbraw/zinc/15/46/49/583154649.db2.gz MQCWAQCZCZFBDD-MRVPVSSYSA-N 0 0 187.239 0.629 20 30 ACEDRN C=C(C)CONC(=O)/C=C\COC 846534921 583154731 /nfs/dbraw/zinc/15/47/31/583154731.db2.gz IZRITURFTQOEAL-PLNGDYQASA-N 0 0 185.223 0.813 20 30 ACEDRN C=C(C)CONC(=O)CC(C)(C)O 846534386 583154743 /nfs/dbraw/zinc/15/47/43/583154743.db2.gz ZIJPHDHMQBIAGZ-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnc(C)[nH]1 846545426 583154771 /nfs/dbraw/zinc/15/47/71/583154771.db2.gz OFDZTNLDJRUZEW-LURJTMIESA-N 0 0 195.222 0.954 20 30 ACEDRN CC#CC(=O)N[C@@H](C)COCC1CC1 846530591 583154793 /nfs/dbraw/zinc/15/47/93/583154793.db2.gz YPNQAHGEEDZYNK-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)CONC(=O)CC1(O)CCC1 846534075 583154878 /nfs/dbraw/zinc/15/48/78/583154878.db2.gz KHZRCPRHSPMHBK-UHFFFAOYSA-N 0 0 199.250 0.915 20 30 ACEDRN C=C(C)CONC(=O)[C@H]1CCC(=O)C1 846532892 583154884 /nfs/dbraw/zinc/15/48/84/583154884.db2.gz YFPHEHYSISGVGQ-QMMMGPOBSA-N 0 0 197.234 0.980 20 30 ACEDRN C=C(C)CONC(=O)c1ncn(C)n1 846533702 583154908 /nfs/dbraw/zinc/15/49/08/583154908.db2.gz LDPBPLWFWOUZEV-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C=C(C)CONC(=O)c1cn(C)nn1 846533319 583154924 /nfs/dbraw/zinc/15/49/24/583154924.db2.gz HBCJIUJHKFGSLT-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C=C(C)CONC(=O)c1cnnn1C 846533957 583154958 /nfs/dbraw/zinc/15/49/58/583154958.db2.gz QEXOWNTTWCBRGR-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN CC#CC(=O)N[C@H](C)COCC1CC1 846530590 583154982 /nfs/dbraw/zinc/15/49/82/583154982.db2.gz YPNQAHGEEDZYNK-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C(C)CONC(=O)c1cnn(C)c1 846539661 583155160 /nfs/dbraw/zinc/15/51/60/583155160.db2.gz CHLOUDPGOQXUFI-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NOCC(=C)C 846535246 583155245 /nfs/dbraw/zinc/15/52/45/583155245.db2.gz VGVZWCXABHRUGC-SNVBAGLBSA-N 0 0 199.250 0.937 20 30 ACEDRN C=C(C)CONC(=O)c1cn(C)cn1 846535824 583155268 /nfs/dbraw/zinc/15/52/68/583155268.db2.gz DWEHPHKOUSPQDF-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=C(C)CONC(=O)C(=C)CO 846535252 583155269 /nfs/dbraw/zinc/15/52/69/583155269.db2.gz VJALJPAUHIYXHI-UHFFFAOYSA-N 0 0 171.196 0.159 20 30 ACEDRN C=C(C)CONC(=O)c1ccnn1C 846540264 583155273 /nfs/dbraw/zinc/15/52/73/583155273.db2.gz YGABXNHOIUODFX-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=C(C)CO[N-]C(=O)[C@H]1CCC[N@H+]1C 846537725 583155287 /nfs/dbraw/zinc/15/52/87/583155287.db2.gz AWYNBLOCAKBTBP-SECBINFHSA-N 0 0 198.266 0.705 20 30 ACEDRN C=C(C)CONC(=O)C1=CCOCC1 846535895 583155338 /nfs/dbraw/zinc/15/53/38/583155338.db2.gz MUVQMRKACKTABK-UHFFFAOYSA-N 0 0 197.234 0.957 20 30 ACEDRN C=C(C)CONC(=O)C1=COCC1 846539354 583155367 /nfs/dbraw/zinc/15/53/67/583155367.db2.gz VBRUNYZBORPEES-UHFFFAOYSA-N 0 0 183.207 0.915 20 30 ACEDRN C=C(C)CONC(=O)c1cnc(C)[nH]1 846538278 583155428 /nfs/dbraw/zinc/15/54/28/583155428.db2.gz HBNUAKNWPSMLSQ-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NOCC(=C)C 846535245 583155459 /nfs/dbraw/zinc/15/54/59/583155459.db2.gz VGVZWCXABHRUGC-JTQLQIEISA-N 0 0 199.250 0.937 20 30 ACEDRN C=C(C)CONC(=O)c1cnco1 846536567 583155463 /nfs/dbraw/zinc/15/54/63/583155463.db2.gz QKQOJHXLJSHPQV-UHFFFAOYSA-N 0 0 182.179 0.912 20 30 ACEDRN C=C(C)CONC(=O)c1cc(C)n[nH]1 846538077 583155544 /nfs/dbraw/zinc/15/55/44/583155544.db2.gz NBKLRDOUVNRIFZ-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=C(C)CONC(=O)c1ccn[nH]1 846538842 583155572 /nfs/dbraw/zinc/15/55/72/583155572.db2.gz VONRVJCDQBYKNG-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C=C(C)CONC(=O)c1csnn1 846538462 583155634 /nfs/dbraw/zinc/15/56/34/583155634.db2.gz RFZDSXZSWQUBKB-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN C#CCOCCC(=O)NOCC(=C)C 846536621 583155638 /nfs/dbraw/zinc/15/56/38/583155638.db2.gz SSYZJYWZQSEIKS-UHFFFAOYSA-N 0 0 197.234 0.650 20 30 ACEDRN C=C(C)CONC(=O)CCOC 846538500 583155648 /nfs/dbraw/zinc/15/56/48/583155648.db2.gz IQHBLVUISFNDNW-UHFFFAOYSA-N 0 0 173.212 0.647 20 30 ACEDRN C=C(C)CONC(=O)c1cnsn1 846538010 583155657 /nfs/dbraw/zinc/15/56/57/583155657.db2.gz MEEPBUCHVOMIKN-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN C=C(C)CONC(=O)c1nonc1C 846539002 583155666 /nfs/dbraw/zinc/15/56/66/583155666.db2.gz OBHQHILDCGBSRB-UHFFFAOYSA-N 0 0 197.194 0.616 20 30 ACEDRN C=C(C)CO[N-]C(=O)[C@@H]1CCC[N@H+]1C 846537726 583155672 /nfs/dbraw/zinc/15/56/72/583155672.db2.gz AWYNBLOCAKBTBP-VIFPVBQESA-N 0 0 198.266 0.705 20 30 ACEDRN C=C(C)CONC(=O)C1CC(=O)C1 846536112 583155737 /nfs/dbraw/zinc/15/57/37/583155737.db2.gz UAEUWYOXFIJJKH-UHFFFAOYSA-N 0 0 183.207 0.589 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnco1 846546547 583155902 /nfs/dbraw/zinc/15/59/02/583155902.db2.gz CVEAIBPGYYSSJP-ZCFIWIBFSA-N 0 0 182.179 0.911 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1nonc1C 846545738 583155909 /nfs/dbraw/zinc/15/59/09/583155909.db2.gz QBUONXYWEYIGIB-RXMQYKEDSA-N 0 0 197.194 0.614 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)[C@@H]1CCC[N@@H+]1C 846546255 583155970 /nfs/dbraw/zinc/15/59/70/583155970.db2.gz UHVWLTKWLNTCRY-IUCAKERBSA-N 0 0 198.266 0.703 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)[C@H](C)[NH+](C)C 846547617 583156625 /nfs/dbraw/zinc/15/66/25/583156625.db2.gz PQACBTXQMOERAA-SFYZADRCSA-N 0 0 186.255 0.559 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1nonc1C 846545739 583156048 /nfs/dbraw/zinc/15/60/48/583156048.db2.gz QBUONXYWEYIGIB-YFKPBYRVSA-N 0 0 197.194 0.614 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)[C@H]1CCC[N@@H+]1C 846546257 583156056 /nfs/dbraw/zinc/15/60/56/583156056.db2.gz UHVWLTKWLNTCRY-RKDXNWHRSA-N 0 0 198.266 0.703 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnco1 846546546 583156105 /nfs/dbraw/zinc/15/61/05/583156105.db2.gz CVEAIBPGYYSSJP-LURJTMIESA-N 0 0 182.179 0.911 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnn(C)c1 846543149 583156144 /nfs/dbraw/zinc/15/61/44/583156144.db2.gz MMMVQHNTPOQNDM-ZETCQYMHSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)[C@H](C)[NH+](C)C 846547619 583156171 /nfs/dbraw/zinc/15/61/71/583156171.db2.gz PQACBTXQMOERAA-YUMQZZPRSA-N 0 0 186.255 0.559 20 30 ACEDRN C#CCOCCC(=O)NO[C@@H](C)C=C 846546725 583156185 /nfs/dbraw/zinc/15/61/85/583156185.db2.gz FFWGLCPRCNGJKA-VIFPVBQESA-N 0 0 197.234 0.649 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnn(C)c1 846543148 583156347 /nfs/dbraw/zinc/15/63/47/583156347.db2.gz MMMVQHNTPOQNDM-SSDOTTSWSA-N 0 0 195.222 0.656 20 30 ACEDRN C#CCOCCC(=O)NO[C@H](C)C=C 846546724 583156451 /nfs/dbraw/zinc/15/64/51/583156451.db2.gz FFWGLCPRCNGJKA-SECBINFHSA-N 0 0 197.234 0.649 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnc[nH]1 846544770 583156496 /nfs/dbraw/zinc/15/64/96/583156496.db2.gz JJDMERFEBAFZRZ-LURJTMIESA-N 0 0 181.195 0.646 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnc[nH]1 846544787 583156518 /nfs/dbraw/zinc/15/65/18/583156518.db2.gz JJDMERFEBAFZRZ-ZCFIWIBFSA-N 0 0 181.195 0.646 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)[C@H]1CCC[N@@H+]1C 846546253 583156546 /nfs/dbraw/zinc/15/65/46/583156546.db2.gz UHVWLTKWLNTCRY-DTWKUNHWSA-N 0 0 198.266 0.703 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)[C@@H]1CCC[N@@H+]1C 846546252 583156665 /nfs/dbraw/zinc/15/66/65/583156665.db2.gz UHVWLTKWLNTCRY-BDAKNGLRSA-N 0 0 198.266 0.703 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ccn[nH]1 846549334 583157028 /nfs/dbraw/zinc/15/70/28/583157028.db2.gz JDIYUWCVDMYEPW-LURJTMIESA-N 0 0 181.195 0.646 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnnn1C 846552916 583157030 /nfs/dbraw/zinc/15/70/30/583157030.db2.gz SNCRNGDGCXRKOW-LURJTMIESA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cc(C)n[nH]1 846550363 583157031 /nfs/dbraw/zinc/15/70/31/583157031.db2.gz OOPONYQRTFUFHM-ZETCQYMHSA-N 0 0 195.222 0.954 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cn(C)cn1 846548829 583157061 /nfs/dbraw/zinc/15/70/61/583157061.db2.gz OSSGYNVNWUAUTF-ZETCQYMHSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ccn(C)n1 846550214 583157067 /nfs/dbraw/zinc/15/70/67/583157067.db2.gz LRFLXILWOHXGMH-SSDOTTSWSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@H](C)ONC(=O)[C@@H]1CCC(=O)C1 846553923 583157113 /nfs/dbraw/zinc/15/71/13/583157113.db2.gz GCCDZEGUUPWDCM-JGVFFNPUSA-N 0 0 197.234 0.978 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C(=C)CO 846553331 583157134 /nfs/dbraw/zinc/15/71/34/583157134.db2.gz AXGGSEKEWPKFHL-SSDOTTSWSA-N 0 0 171.196 0.157 20 30 ACEDRN C=C[C@H](C)ONC(=O)C1=COCC1 846550313 583157140 /nfs/dbraw/zinc/15/71/40/583157140.db2.gz MKYOAIVFMSGPMJ-ZETCQYMHSA-N 0 0 183.207 0.913 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ccnn1C 846550996 583157168 /nfs/dbraw/zinc/15/71/68/583157168.db2.gz PQHBCEFDMSGAMR-ZETCQYMHSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C1=COCC1 846550311 583157196 /nfs/dbraw/zinc/15/71/96/583157196.db2.gz MKYOAIVFMSGPMJ-SSDOTTSWSA-N 0 0 183.207 0.913 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ncn(C)n1 846552522 583157210 /nfs/dbraw/zinc/15/72/10/583157210.db2.gz JODATLRILHMJBA-LURJTMIESA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cn(C)nn1 846552633 583157237 /nfs/dbraw/zinc/15/72/37/583157237.db2.gz MEMKXOJMDUGQTC-LURJTMIESA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@H](C)ONC(=O)C(=C)CO 846553332 583157270 /nfs/dbraw/zinc/15/72/70/583157270.db2.gz AXGGSEKEWPKFHL-ZETCQYMHSA-N 0 0 171.196 0.157 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ccon1 846552200 583157283 /nfs/dbraw/zinc/15/72/83/583157283.db2.gz ZUZBBKQMZUUCQG-LURJTMIESA-N 0 0 182.179 0.911 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cc(C)n[nH]1 846550362 583157314 /nfs/dbraw/zinc/15/73/14/583157314.db2.gz OOPONYQRTFUFHM-SSDOTTSWSA-N 0 0 195.222 0.954 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnnn1C 846552917 583157340 /nfs/dbraw/zinc/15/73/40/583157340.db2.gz SNCRNGDGCXRKOW-ZCFIWIBFSA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@H](C)ONC(=O)C1CC(=O)C1 846549319 583157348 /nfs/dbraw/zinc/15/73/48/583157348.db2.gz QRPGDOMAJSMUNX-LURJTMIESA-N 0 0 183.207 0.588 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ccn[nH]1 846549335 583157365 /nfs/dbraw/zinc/15/73/65/583157365.db2.gz JDIYUWCVDMYEPW-ZCFIWIBFSA-N 0 0 181.195 0.646 20 30 ACEDRN C=C[C@H](C)ONC(=O)[C@@H](CC)CO 846548713 583157399 /nfs/dbraw/zinc/15/73/99/583157399.db2.gz LOYKPNRSOSKNSR-YUMQZZPRSA-N 0 0 187.239 0.627 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cn(C)nn1 846552634 583157506 /nfs/dbraw/zinc/15/75/06/583157506.db2.gz MEMKXOJMDUGQTC-ZCFIWIBFSA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1[nH]nnc1C 846553389 583157512 /nfs/dbraw/zinc/15/75/12/583157512.db2.gz CENLFAPQSBPKFZ-RXMQYKEDSA-N 0 0 196.210 0.349 20 30 ACEDRN C=C[C@H](C)ONC(=O)[C@H](CC)CO 846548707 583157522 /nfs/dbraw/zinc/15/75/22/583157522.db2.gz LOYKPNRSOSKNSR-JGVFFNPUSA-N 0 0 187.239 0.627 20 30 ACEDRN C=C[C@@H](C)ONC(=O)[C@@H](CC)CO 846548710 583157531 /nfs/dbraw/zinc/15/75/31/583157531.db2.gz LOYKPNRSOSKNSR-SFYZADRCSA-N 0 0 187.239 0.627 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)C[NH+](C)C 846551578 583157538 /nfs/dbraw/zinc/15/75/38/583157538.db2.gz VKGRXBVWMXSTPT-SSDOTTSWSA-N 0 0 172.228 0.170 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ccn(C)n1 846550217 583157544 /nfs/dbraw/zinc/15/75/44/583157544.db2.gz LRFLXILWOHXGMH-ZETCQYMHSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@@H](C)ONC(=O)[C@H](CC)CO 846548704 583157549 /nfs/dbraw/zinc/15/75/49/583157549.db2.gz LOYKPNRSOSKNSR-HTQZYQBOSA-N 0 0 187.239 0.627 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)C[NH+](C)C 846551579 583157552 /nfs/dbraw/zinc/15/75/52/583157552.db2.gz VKGRXBVWMXSTPT-ZETCQYMHSA-N 0 0 172.228 0.170 20 30 ACEDRN C=C[C@@H](C)ONC(=O)CC(C)(C)O 846553369 583157555 /nfs/dbraw/zinc/15/75/55/583157555.db2.gz BSIGAQFMYULGLN-SSDOTTSWSA-N 0 0 187.239 0.770 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1csnn1 846550668 583157564 /nfs/dbraw/zinc/15/75/64/583157564.db2.gz QOIAPXZMFIJMOJ-RXMQYKEDSA-N 0 0 199.235 0.774 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnn(C)n1 846552317 583157585 /nfs/dbraw/zinc/15/75/85/583157585.db2.gz FPGGJHUOPKBHAG-LURJTMIESA-N 0 0 196.210 0.051 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cnsn1 846549323 583157592 /nfs/dbraw/zinc/15/75/92/583157592.db2.gz IXWAPKJMHVCCGM-RXMQYKEDSA-N 0 0 199.235 0.774 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1csnn1 846550670 583157605 /nfs/dbraw/zinc/15/76/05/583157605.db2.gz QOIAPXZMFIJMOJ-YFKPBYRVSA-N 0 0 199.235 0.774 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cnsn1 846549324 583157620 /nfs/dbraw/zinc/15/76/20/583157620.db2.gz IXWAPKJMHVCCGM-YFKPBYRVSA-N 0 0 199.235 0.774 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ccnn1C 846550995 583157638 /nfs/dbraw/zinc/15/76/38/583157638.db2.gz PQHBCEFDMSGAMR-SSDOTTSWSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cn(C)cn1 846548828 583157649 /nfs/dbraw/zinc/15/76/49/583157649.db2.gz OSSGYNVNWUAUTF-SSDOTTSWSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@H](C)ONC(=O)CC(C)(C)O 846553370 583157739 /nfs/dbraw/zinc/15/77/39/583157739.db2.gz BSIGAQFMYULGLN-ZETCQYMHSA-N 0 0 187.239 0.770 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ccon1 846552201 583157753 /nfs/dbraw/zinc/15/77/53/583157753.db2.gz ZUZBBKQMZUUCQG-ZCFIWIBFSA-N 0 0 182.179 0.911 20 30 ACEDRN C=C[C@@H](C)ONC(=O)[C@@H]1CCC(=O)C1 846553921 583157764 /nfs/dbraw/zinc/15/77/64/583157764.db2.gz GCCDZEGUUPWDCM-HTQZYQBOSA-N 0 0 197.234 0.978 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1cncn1C 846554540 583158009 /nfs/dbraw/zinc/15/80/09/583158009.db2.gz KPMNBROFLYVEFT-SSDOTTSWSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1cncn1C 846554541 583158042 /nfs/dbraw/zinc/15/80/42/583158042.db2.gz KPMNBROFLYVEFT-ZETCQYMHSA-N 0 0 195.222 0.656 20 30 ACEDRN C=C[C@H](C)ONC(=O)CC1(O)CCC1 846554192 583158058 /nfs/dbraw/zinc/15/80/58/583158058.db2.gz INDHBARTVYCERX-QMMMGPOBSA-N 0 0 199.250 0.914 20 30 ACEDRN C=C[C@H](C)ONC(=O)C[C@@](C)(O)C=C 846555656 583158064 /nfs/dbraw/zinc/15/80/64/583158064.db2.gz UHPHOLRDQIQVHP-WPRPVWTQSA-N 0 0 199.250 0.936 20 30 ACEDRN C=C[C@@H](C)ONC(=O)CC1(O)CCC1 846554191 583158077 /nfs/dbraw/zinc/15/80/77/583158077.db2.gz INDHBARTVYCERX-MRVPVSSYSA-N 0 0 199.250 0.914 20 30 ACEDRN C[C@H](CCO)N(C)C(=O)C#CC1CC1 846598343 583158231 /nfs/dbraw/zinc/15/82/31/583158231.db2.gz YRXXKUDHFLXTIV-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C[C@](C)(O)C=C 846555651 583158235 /nfs/dbraw/zinc/15/82/35/583158235.db2.gz UHPHOLRDQIQVHP-PSASIEDQSA-N 0 0 199.250 0.936 20 30 ACEDRN C[C@@H](CCO)N(C)C(=O)C#CC1CC1 846598344 583158244 /nfs/dbraw/zinc/15/82/44/583158244.db2.gz YRXXKUDHFLXTIV-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C=C[C@H](C)ONC(=O)/C=C/COC 846555358 583158250 /nfs/dbraw/zinc/15/82/50/583158250.db2.gz QJGFQTCBVXMCQY-GJIOHYHPSA-N 0 0 185.223 0.811 20 30 ACEDRN C=C[C@H](C)ONC(=O)C#CC 846555988 583158254 /nfs/dbraw/zinc/15/82/54/583158254.db2.gz WLNRUGCBCCSZFX-ZETCQYMHSA-N 0 0 153.181 0.632 20 30 ACEDRN C=C[C@H](C)ONC(=O)C[C@](C)(O)C=C 846555655 583158261 /nfs/dbraw/zinc/15/82/61/583158261.db2.gz UHPHOLRDQIQVHP-WCBMZHEXSA-N 0 0 199.250 0.936 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C#CC 846555987 583158263 /nfs/dbraw/zinc/15/82/63/583158263.db2.gz WLNRUGCBCCSZFX-SSDOTTSWSA-N 0 0 153.181 0.632 20 30 ACEDRN C=C[C@@H](C)ONC(=O)[C@H]1CCC(=O)C1 846553926 583158272 /nfs/dbraw/zinc/15/82/72/583158272.db2.gz GCCDZEGUUPWDCM-SFYZADRCSA-N 0 0 197.234 0.978 20 30 ACEDRN O=C(C#CC1CC1)N[C@H](CO)CCF 846563699 583158289 /nfs/dbraw/zinc/15/82/89/583158289.db2.gz JURQMHJREDTQGG-VIFPVBQESA-N 0 0 199.225 0.237 20 30 ACEDRN C=C[C@H](C)ONC(=O)[C@H]1CCC(=O)C1 846553927 583158306 /nfs/dbraw/zinc/15/83/06/583158306.db2.gz GCCDZEGUUPWDCM-YUMQZZPRSA-N 0 0 197.234 0.978 20 30 ACEDRN C=C[C@@H](C)ONC(=O)/C=C\COC 846555361 583158310 /nfs/dbraw/zinc/15/83/10/583158310.db2.gz QJGFQTCBVXMCQY-RPSMYOMKSA-N 0 0 185.223 0.811 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1nc(C)no1 846555107 583158351 /nfs/dbraw/zinc/15/83/51/583158351.db2.gz OETKITKMOCPCSH-YFKPBYRVSA-N 0 0 197.194 0.614 20 30 ACEDRN O=C(C#CC1CC1)N[C@@H](CO)CCF 846563698 583158408 /nfs/dbraw/zinc/15/84/08/583158408.db2.gz JURQMHJREDTQGG-SECBINFHSA-N 0 0 199.225 0.237 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1nc(C)no1 846555106 583158535 /nfs/dbraw/zinc/15/85/35/583158535.db2.gz OETKITKMOCPCSH-RXMQYKEDSA-N 0 0 197.194 0.614 20 30 ACEDRN C=C[C@H](C)ONC(=O)/C=C\COC 846555363 583158563 /nfs/dbraw/zinc/15/85/63/583158563.db2.gz QJGFQTCBVXMCQY-SLGIHZDVSA-N 0 0 185.223 0.811 20 30 ACEDRN C=C[C@@H](C)ONC(=O)/C=C/COC 846555359 583158569 /nfs/dbraw/zinc/15/85/69/583158569.db2.gz QJGFQTCBVXMCQY-HQZHTGGTSA-N 0 0 185.223 0.811 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C[C@@](C)(O)C=C 846555653 583158585 /nfs/dbraw/zinc/15/85/85/583158585.db2.gz UHPHOLRDQIQVHP-SCZZXKLOSA-N 0 0 199.250 0.936 20 30 ACEDRN CON=CC(=O)N1CCC[C@H](F)C1 846630754 583158785 /nfs/dbraw/zinc/15/87/85/583158785.db2.gz MECKAFWOLKQKFM-ZETCQYMHSA-N 0 0 188.202 0.579 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H](F)C1 846632736 583158817 /nfs/dbraw/zinc/15/88/17/583158817.db2.gz UISROIVXGMKLSU-MRVPVSSYSA-N 0 0 169.199 0.970 20 30 ACEDRN O=C(C#CC1CC1)N1CCC[C@@H](O)C1 846611965 583158832 /nfs/dbraw/zinc/15/88/32/583158832.db2.gz MARJKLBBXKJRIK-SNVBAGLBSA-N 0 0 193.246 0.383 20 30 ACEDRN C=C(CO)C(=O)NC1CC2(CCC2)C1 846607184 583158867 /nfs/dbraw/zinc/15/88/67/583158867.db2.gz XFQPNKGVNMRVMT-UHFFFAOYSA-N 0 0 195.262 0.984 20 30 ACEDRN CC#CC(=O)N1CCC[C@H](F)C1 846632737 583158880 /nfs/dbraw/zinc/15/88/80/583158880.db2.gz UISROIVXGMKLSU-QMMMGPOBSA-N 0 0 169.199 0.970 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@H](F)C1 846633501 583158898 /nfs/dbraw/zinc/15/88/98/583158898.db2.gz XKKGVDAEJAHDEE-QMMMGPOBSA-N 0 0 187.214 0.495 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@@H](F)C1 846633500 583158933 /nfs/dbraw/zinc/15/89/33/583158933.db2.gz XKKGVDAEJAHDEE-MRVPVSSYSA-N 0 0 187.214 0.495 20 30 ACEDRN C#CCONC(=O)c1cc[nH]c1CC 846653024 583158984 /nfs/dbraw/zinc/15/89/84/583158984.db2.gz KNAQRSWWIQOWPT-UHFFFAOYSA-N 0 0 192.218 0.872 20 30 ACEDRN CO[C@H](CC(=O)NO)C(F)(F)F 846631427 583158998 /nfs/dbraw/zinc/15/89/98/583158998.db2.gz NSXIIQGYFYEJDV-GSVOUGTGSA-N 0 0 187.117 0.459 20 30 ACEDRN C[C@H]1CCCc2ncc(C(=O)NO)n21 846632289 583159044 /nfs/dbraw/zinc/15/90/44/583159044.db2.gz XODLYMBVZNCXCF-LURJTMIESA-N 0 0 195.222 0.899 20 30 ACEDRN CON=CC(=O)N1CCC[C@@H](F)C1 846630753 583159075 /nfs/dbraw/zinc/15/90/75/583159075.db2.gz MECKAFWOLKQKFM-SSDOTTSWSA-N 0 0 188.202 0.579 20 30 ACEDRN C[C@@H]1CCCc2ncc(C(=O)NO)n21 846632290 583159084 /nfs/dbraw/zinc/15/90/84/583159084.db2.gz XODLYMBVZNCXCF-ZCFIWIBFSA-N 0 0 195.222 0.899 20 30 ACEDRN CO[C@@H](CC(=O)NO)C(F)(F)F 846631428 583159092 /nfs/dbraw/zinc/15/90/92/583159092.db2.gz NSXIIQGYFYEJDV-VKHMYHEASA-N 0 0 187.117 0.459 20 30 ACEDRN CCc1[nH]ccc1C(=O)NO 846629811 583159103 /nfs/dbraw/zinc/15/91/03/583159103.db2.gz BKEGGCBFWCIRFS-UHFFFAOYSA-N 0 0 154.169 0.696 20 30 ACEDRN C#CCNC(=O)N(C[C@@H](C)O)C1CC1 846762108 583159520 /nfs/dbraw/zinc/15/95/20/583159520.db2.gz FGCBGCXFKFSNNH-MRVPVSSYSA-N 0 0 196.250 0.174 20 30 ACEDRN C#CCNC(=O)N(C[C@H](C)O)C1CC1 846762111 583159564 /nfs/dbraw/zinc/15/95/64/583159564.db2.gz FGCBGCXFKFSNNH-QMMMGPOBSA-N 0 0 196.250 0.174 20 30 ACEDRN C[S@@](=O)CCN1CC(C)(C#N)C1 846883808 583160742 /nfs/dbraw/zinc/16/07/42/583160742.db2.gz VPQKGADDDVJBHV-GFCCVEGCSA-N 0 0 186.280 0.210 20 30 ACEDRN CON1CCN(CCC#N)CC1 846984980 583160843 /nfs/dbraw/zinc/16/08/43/583160843.db2.gz PSJLCXXTWGSPHP-UHFFFAOYSA-N 0 0 169.228 0.079 20 30 ACEDRN Cn1ncc(CN2CC(C)(C#N)C2)n1 846883205 583160866 /nfs/dbraw/zinc/16/08/66/583160866.db2.gz PUBOFABDELTHBQ-UHFFFAOYSA-N 0 0 191.238 0.161 20 30 ACEDRN C#CCCN1CC(C)(C#N)C1 846884204 583160879 /nfs/dbraw/zinc/16/08/79/583160879.db2.gz YYDRKQKGAUWMPT-UHFFFAOYSA-N 0 0 148.209 0.855 20 30 ACEDRN C[S@](=O)CCN1CC(C)(C#N)C1 846883811 583160883 /nfs/dbraw/zinc/16/08/83/583160883.db2.gz VPQKGADDDVJBHV-LBPRGKRZSA-N 0 0 186.280 0.210 20 30 ACEDRN C#CCN(CC#N)Cc1cnsn1 846891349 583160897 /nfs/dbraw/zinc/16/08/97/583160897.db2.gz XWAYIRDNBXWRQR-UHFFFAOYSA-N 0 0 192.247 0.497 20 30 ACEDRN CC1(C#N)CN(CC2OCCO2)C1 846883981 583160902 /nfs/dbraw/zinc/16/09/02/583160902.db2.gz YMBNAZLDJIFJTR-UHFFFAOYSA-N 0 0 182.223 0.205 20 30 ACEDRN CC#CCN(C)Cc1cnsn1 846925415 583160918 /nfs/dbraw/zinc/16/09/18/583160918.db2.gz BENKEIUWKDLNHI-UHFFFAOYSA-N 0 0 181.264 0.993 20 30 ACEDRN CC1(C#N)CN(Cc2cnsn2)C1 846882500 583160939 /nfs/dbraw/zinc/16/09/39/583160939.db2.gz KRROCXSLZSYEMB-UHFFFAOYSA-N 0 0 194.263 0.884 20 30 ACEDRN CCO/C=C/C(=O)NCCCC#N 847713482 583164669 /nfs/dbraw/zinc/16/46/69/583164669.db2.gz XQVTZDMKYILZTM-VMPITWQZSA-N 0 0 182.223 0.957 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(CC)(CC)CO 847760079 583164256 /nfs/dbraw/zinc/16/42/56/583164256.db2.gz DSLVZEWMSPNCDX-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC[C@H](CC#N)N[C@H]1CCOC1=O 846996951 583161068 /nfs/dbraw/zinc/16/10/68/583161068.db2.gz YPUGVINHEXYVNX-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@@H](CC#N)N[C@H]1CCOC1=O 846996954 583161076 /nfs/dbraw/zinc/16/10/76/583161076.db2.gz YPUGVINHEXYVNX-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@@H](CC#N)N[C@@H]1CCOC1=O 846996950 583161127 /nfs/dbraw/zinc/16/11/27/583161127.db2.gz YPUGVINHEXYVNX-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@H](CC#N)N[C@@H]1CCOC1=O 846996947 583161129 /nfs/dbraw/zinc/16/11/29/583161129.db2.gz YPUGVINHEXYVNX-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN CC(C)C#CC(=O)NCCF 847048513 583161694 /nfs/dbraw/zinc/16/16/94/583161694.db2.gz ZAKJJOKDIVOPRV-UHFFFAOYSA-N 0 0 157.188 0.732 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@@H]1c1cccnc1 847029287 583161716 /nfs/dbraw/zinc/16/17/16/583161716.db2.gz LPCZFEDJKHJESO-ZJUUUORDSA-N 0 0 186.214 0.687 20 30 ACEDRN C#CCN(CC)c1cnn(C)c1 847072299 583161743 /nfs/dbraw/zinc/16/17/43/583161743.db2.gz YXRSODAABMPKHT-UHFFFAOYSA-N 0 0 163.224 0.880 20 30 ACEDRN C#C[C@H](C)NC(=O)c1[nH]c(=O)[nH]c1C 847761474 583164730 /nfs/dbraw/zinc/16/47/30/583164730.db2.gz SJOJORWSYBCBDB-YFKPBYRVSA-N 0 0 193.206 0.175 20 30 ACEDRN C#CCN(CC#N)C(=O)C#CC(C)C 847174289 583162259 /nfs/dbraw/zinc/16/22/59/583162259.db2.gz SJTSEYGTUCZXDZ-UHFFFAOYSA-N 0 0 188.230 0.631 20 30 ACEDRN C#CCN(CC#N)C(=O)CCCF 847179355 583162377 /nfs/dbraw/zinc/16/23/77/583162377.db2.gz XLQHNNRAMTUQQN-UHFFFAOYSA-N 0 0 182.198 0.721 20 30 ACEDRN C=CCNC(=O)c1[nH]c(=O)[nH]c1C 847282988 583162388 /nfs/dbraw/zinc/16/23/88/583162388.db2.gz HCHAHGIPFBVFLB-UHFFFAOYSA-N 0 0 181.195 0.340 20 30 ACEDRN CCO/C=C/C(=O)N(CC#N)CC#N 847414444 583162586 /nfs/dbraw/zinc/16/25/86/583162586.db2.gz JWMASFOWCZWBBH-FPYGCLRLSA-N 0 0 193.206 0.412 20 30 ACEDRN CCO/C=C\C(=O)N(C)CC#N 847410680 583162615 /nfs/dbraw/zinc/16/26/15/583162615.db2.gz LNAZTPSRCUDZPV-DAXSKMNVSA-N 0 0 168.196 0.519 20 30 ACEDRN C#CCCNC(=O)c1[nH]c(=O)[nH]c1C 847497371 583162632 /nfs/dbraw/zinc/16/26/32/583162632.db2.gz YJXUZMKFYMVEAF-UHFFFAOYSA-N 0 0 193.206 0.177 20 30 ACEDRN C#CCCCNC(=O)C(C)(C)CO 847532802 583162755 /nfs/dbraw/zinc/16/27/55/583162755.db2.gz SJFYNQDRKJLQMH-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN C#CCCNC(=O)C(CC)(CC)CO 847495677 583162895 /nfs/dbraw/zinc/16/28/95/583162895.db2.gz CNIMVCMQJCOMQF-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CCO/C=C\C(=O)N[C@@H](C#N)CC 847415240 583162970 /nfs/dbraw/zinc/16/29/70/583162970.db2.gz YCLAGNHXXRJJEP-RPSMYOMKSA-N 0 0 182.223 0.955 20 30 ACEDRN CCO/C=C/C(=O)N(C)CC#N 847410681 583162992 /nfs/dbraw/zinc/16/29/92/583162992.db2.gz LNAZTPSRCUDZPV-QPJJXVBHSA-N 0 0 168.196 0.519 20 30 ACEDRN CCO/C=C/C(=O)N[C@@H](C#N)CC 847415239 583163030 /nfs/dbraw/zinc/16/30/30/583163030.db2.gz YCLAGNHXXRJJEP-HQZHTGGTSA-N 0 0 182.223 0.955 20 30 ACEDRN CCO/C=C\C(=O)N(CC#N)CC#N 847414443 583163075 /nfs/dbraw/zinc/16/30/75/583163075.db2.gz JWMASFOWCZWBBH-BAQGIRSFSA-N 0 0 193.206 0.412 20 30 ACEDRN CCO/C=C\C(=O)NC[C@H](C)C#N 847479900 583163118 /nfs/dbraw/zinc/16/31/18/583163118.db2.gz DRFLCADUIFSFSE-PULIVWKDSA-N 0 0 182.223 0.812 20 30 ACEDRN CCO/C=C\C(=O)N[C@H](C#N)CC 847415241 583163120 /nfs/dbraw/zinc/16/31/20/583163120.db2.gz YCLAGNHXXRJJEP-SLGIHZDVSA-N 0 0 182.223 0.955 20 30 ACEDRN C#CCCNC(=O)C(C)(C)CO 847495476 583163139 /nfs/dbraw/zinc/16/31/39/583163139.db2.gz ABJSGMIKMNVYIS-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN CCO/C=C/C(=O)NC[C@H](C)C#N 847479902 583163283 /nfs/dbraw/zinc/16/32/83/583163283.db2.gz DRFLCADUIFSFSE-WTSVBCDHSA-N 0 0 182.223 0.812 20 30 ACEDRN CCO/C=C/C(=O)N[C@H](C#N)CC 847415238 583163319 /nfs/dbraw/zinc/16/33/19/583163319.db2.gz YCLAGNHXXRJJEP-GJIOHYHPSA-N 0 0 182.223 0.955 20 30 ACEDRN CCO/C=C/C(=O)NC[C@@H](C)C#N 847479903 583163338 /nfs/dbraw/zinc/16/33/38/583163338.db2.gz DRFLCADUIFSFSE-ZJELKQJVSA-N 0 0 182.223 0.812 20 30 ACEDRN C#CCN(CC)C(=O)C(C)(C)CO 847382666 583163361 /nfs/dbraw/zinc/16/33/61/583163361.db2.gz CCTQDRDBRVDAGZ-UHFFFAOYSA-N 0 0 183.251 0.487 20 30 ACEDRN CCO/C=C\C(=O)NC[C@@H](C)C#N 847479898 583163371 /nfs/dbraw/zinc/16/33/71/583163371.db2.gz DRFLCADUIFSFSE-LGYSABEFSA-N 0 0 182.223 0.812 20 30 ACEDRN C=C(CO)C(=O)Nc1nc(C)c[nH]1 847571729 583163689 /nfs/dbraw/zinc/16/36/89/583163689.db2.gz HKEWNKHYFPPDCQ-UHFFFAOYSA-N 0 0 181.195 0.205 20 30 ACEDRN C#CCCCCNC(=O)C(C)(C)CO 847566782 583163699 /nfs/dbraw/zinc/16/36/99/583163699.db2.gz BHGAGSBYVRKINO-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CCOC=CC(=O)NC1=NO[C@H](C)C1 847624153 583163719 /nfs/dbraw/zinc/16/37/19/583163719.db2.gz KRMHANJFFSLXFK-SMMXGFFBSA-N 0 0 198.222 0.775 20 30 ACEDRN CCOC=CC(=O)NC1=NO[C@H](C)C1 847624150 583163741 /nfs/dbraw/zinc/16/37/41/583163741.db2.gz KRMHANJFFSLXFK-IQXGSHKSSA-N 0 0 198.222 0.775 20 30 ACEDRN CC#CCNC(=O)/C=C\OCC 847625391 583163755 /nfs/dbraw/zinc/16/37/55/583163755.db2.gz KEBJEFQBMJUVKU-VURMDHGXSA-N 0 0 167.208 0.676 20 30 ACEDRN CC#CCNC(=O)c1[nH]c(=O)[nH]c1C 847625131 583163807 /nfs/dbraw/zinc/16/38/07/583163807.db2.gz CQPOIPAJYBIJQH-UHFFFAOYSA-N 0 0 193.206 0.177 20 30 ACEDRN CCOC=CC(=O)NC1=NO[C@@H](C)C1 847624151 583163851 /nfs/dbraw/zinc/16/38/51/583163851.db2.gz KRMHANJFFSLXFK-KPJROHGDSA-N 0 0 198.222 0.775 20 30 ACEDRN CCOC=CC(=O)NC1=NO[C@@H](C)C1 847624152 583163864 /nfs/dbraw/zinc/16/38/64/583163864.db2.gz KRMHANJFFSLXFK-MJSGSUOKSA-N 0 0 198.222 0.775 20 30 ACEDRN CC#CC(=O)Nc1nc(C)c[nH]1 847572094 583163897 /nfs/dbraw/zinc/16/38/97/583163897.db2.gz VKFHDWJKVRZWTJ-UHFFFAOYSA-N 0 0 163.180 0.680 20 30 ACEDRN CC#CCNC(=O)/C=C/OCC 847625390 583163939 /nfs/dbraw/zinc/16/39/39/583163939.db2.gz KEBJEFQBMJUVKU-SOFGYWHQSA-N 0 0 167.208 0.676 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1[nH]c(=O)[nH]c1C 847564532 583163955 /nfs/dbraw/zinc/16/39/55/583163955.db2.gz BQOUYGRRYMSRAI-RXMQYKEDSA-N 0 0 195.222 0.728 20 30 ACEDRN C=C[C@H](C)NC(=O)c1[nH]c(=O)[nH]c1C 847564533 583164009 /nfs/dbraw/zinc/16/40/09/583164009.db2.gz BQOUYGRRYMSRAI-YFKPBYRVSA-N 0 0 195.222 0.728 20 30 ACEDRN C=CCN(C)C(=O)c1[nH]c(=O)[nH]c1C 847766703 583164072 /nfs/dbraw/zinc/16/40/72/583164072.db2.gz JZYFBAJGXVGFPZ-UHFFFAOYSA-N 0 0 195.222 0.682 20 30 ACEDRN C#C[C@H](C)NC(=O)C(CC)(CC)CO 847760080 583164250 /nfs/dbraw/zinc/16/42/50/583164250.db2.gz DSLVZEWMSPNCDX-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1[nH]c(=O)[nH]c1C 847761473 583164314 /nfs/dbraw/zinc/16/43/14/583164314.db2.gz SJOJORWSYBCBDB-RXMQYKEDSA-N 0 0 193.206 0.175 20 30 ACEDRN C=C(C)CNC(=O)c1[nH]c(=O)[nH]c1C 847768059 583164552 /nfs/dbraw/zinc/16/45/52/583164552.db2.gz XBKQDTDNBDKVAM-UHFFFAOYSA-N 0 0 195.222 0.730 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)CO 847759410 583164559 /nfs/dbraw/zinc/16/45/59/583164559.db2.gz ATYCPBMKDIQRHP-ZETCQYMHSA-N 0 0 169.224 0.143 20 30 ACEDRN C=C=CCNC(=O)[C@@H](C)C#N 848116564 583166825 /nfs/dbraw/zinc/16/68/25/583166825.db2.gz QKIAVDCKGJDISQ-ZETCQYMHSA-N 0 0 150.181 0.603 20 30 ACEDRN C#CCOCCC(=O)NCC=C=C 848115835 583166833 /nfs/dbraw/zinc/16/68/33/583166833.db2.gz SPMVIJJTOFHKDG-UHFFFAOYSA-N 0 0 179.219 0.484 20 30 ACEDRN CCO/C=C\C(=O)NCCCC#N 847713483 583164785 /nfs/dbraw/zinc/16/47/85/583164785.db2.gz XQVTZDMKYILZTM-YVMONPNESA-N 0 0 182.223 0.957 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)CO 847759409 583164787 /nfs/dbraw/zinc/16/47/87/583164787.db2.gz ATYCPBMKDIQRHP-SSDOTTSWSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCN(C)C(=O)/C=C\OCC 847886631 583164989 /nfs/dbraw/zinc/16/49/89/583164989.db2.gz ZJLRNEZVFPSQQL-VURMDHGXSA-N 0 0 167.208 0.628 20 30 ACEDRN C#CCN(C)C(=O)c1[nH]c(=O)[nH]c1C 847886018 583165036 /nfs/dbraw/zinc/16/50/36/583165036.db2.gz OEWINBHYDAIHEN-UHFFFAOYSA-N 0 0 193.206 0.129 20 30 ACEDRN C#CCN(C)C(=O)C(C)(C)CO 847885782 583165043 /nfs/dbraw/zinc/16/50/43/583165043.db2.gz LPFIANXOLRUFQN-UHFFFAOYSA-N 0 0 169.224 0.097 20 30 ACEDRN C#CCN(C)C(=O)C(CC)(CC)CO 847885583 583165050 /nfs/dbraw/zinc/16/50/50/583165050.db2.gz GGNZTDMNZRRYBG-UHFFFAOYSA-N 0 0 197.278 0.877 20 30 ACEDRN CCC/C=C/C(=O)NCC#CCO 848040911 583165334 /nfs/dbraw/zinc/16/53/34/583165334.db2.gz SFWIHSYEFLCJNA-QPJJXVBHSA-N 0 0 181.235 0.455 20 30 ACEDRN CC(C)=C(C)C(=O)NCC#CCO 848040060 583165344 /nfs/dbraw/zinc/16/53/44/583165344.db2.gz AQEQCMQROQVYGC-UHFFFAOYSA-N 0 0 181.235 0.455 20 30 ACEDRN CC/C(C)=C/C(=O)NCC#CCO 848040596 583165362 /nfs/dbraw/zinc/16/53/62/583165362.db2.gz NBQGGEVTYFKNMF-CMDGGOBGSA-N 0 0 181.235 0.455 20 30 ACEDRN CC/C(C)=C\C(=O)NCC#CCO 848040597 583165387 /nfs/dbraw/zinc/16/53/87/583165387.db2.gz NBQGGEVTYFKNMF-HJWRWDBZSA-N 0 0 181.235 0.455 20 30 ACEDRN CC(C(=O)NCC#CCO)=C1CCC1 848040586 583165392 /nfs/dbraw/zinc/16/53/92/583165392.db2.gz MZPMSIPPGBWGKC-UHFFFAOYSA-N 0 0 193.246 0.599 20 30 ACEDRN Cc1cc[nH]c1C(=O)NCC#CCO 848040899 583165410 /nfs/dbraw/zinc/16/54/10/583165410.db2.gz SCVIGRDVGJZXEZ-UHFFFAOYSA-N 0 0 192.218 0.049 20 30 ACEDRN CCC/C=C\C(=O)NCC#CCO 848040910 583165416 /nfs/dbraw/zinc/16/54/16/583165416.db2.gz SFWIHSYEFLCJNA-DAXSKMNVSA-N 0 0 181.235 0.455 20 30 ACEDRN C=C=CCNC(=O)C[C@](C)(O)C=C 848114806 583165816 /nfs/dbraw/zinc/16/58/16/583165816.db2.gz QYDQFNHTTYHIQB-SNVBAGLBSA-N 0 0 181.235 0.771 20 30 ACEDRN C=C=CCNC(=O)C[C@@](C)(O)C=C 848114805 583165895 /nfs/dbraw/zinc/16/58/95/583165895.db2.gz QYDQFNHTTYHIQB-JTQLQIEISA-N 0 0 181.235 0.771 20 30 ACEDRN C=C=CCNC(=O)[C@H](C#N)CC 848112560 583165946 /nfs/dbraw/zinc/16/59/46/583165946.db2.gz KTKXOIONWNGVTK-QMMMGPOBSA-N 0 0 164.208 0.993 20 30 ACEDRN C=C=CCNC(=O)[C@@H](C#N)CC 848112559 583166117 /nfs/dbraw/zinc/16/61/17/583166117.db2.gz KTKXOIONWNGVTK-MRVPVSSYSA-N 0 0 164.208 0.993 20 30 ACEDRN C=C=CCNC(=O)C#CC1CC1 848114023 583166208 /nfs/dbraw/zinc/16/62/08/583166208.db2.gz OYQGZEKZLVBQOW-UHFFFAOYSA-N 0 0 161.204 0.857 20 30 ACEDRN CCO/C=C\C(=O)N1CC(C#N)C1 848128908 583166428 /nfs/dbraw/zinc/16/64/28/583166428.db2.gz KPKXFOOJWOPGCP-ARJAWSKDSA-N 0 0 180.207 0.519 20 30 ACEDRN C=C=CCNC(=O)COCC=C 848116423 583166475 /nfs/dbraw/zinc/16/64/75/583166475.db2.gz LIWHSAPGBSMJDR-UHFFFAOYSA-N 0 0 167.208 0.646 20 30 ACEDRN C/C=C\C(=O)N[C@@H]1CCCN(O)C1=O 848139677 583166682 /nfs/dbraw/zinc/16/66/82/583166682.db2.gz BEGYLZOQFLFSMN-DQZUBPPWSA-N 0 0 198.222 0.059 20 30 ACEDRN C=C=CCNC(=O)[C@H](C)C#N 848116563 583166689 /nfs/dbraw/zinc/16/66/89/583166689.db2.gz QKIAVDCKGJDISQ-SSDOTTSWSA-N 0 0 150.181 0.603 20 30 ACEDRN C/C=C/C(=O)N[C@@H]1CCCN(O)C1=O 848139678 583166804 /nfs/dbraw/zinc/16/68/04/583166804.db2.gz BEGYLZOQFLFSMN-NUOXCJHRSA-N 0 0 198.222 0.059 20 30 ACEDRN C/C=C/C(=O)N[C@H]1CCCN(O)C1=O 848139679 583166884 /nfs/dbraw/zinc/16/68/84/583166884.db2.gz BEGYLZOQFLFSMN-XBBYQOBLSA-N 0 0 198.222 0.059 20 30 ACEDRN CCO/C=C/C(=O)N1CC(C#N)C1 848128909 583166913 /nfs/dbraw/zinc/16/69/13/583166913.db2.gz KPKXFOOJWOPGCP-ONEGZZNKSA-N 0 0 180.207 0.519 20 30 ACEDRN C/C=C\C(=O)N[C@H]1CCCN(O)C1=O 848139680 583166975 /nfs/dbraw/zinc/16/69/75/583166975.db2.gz BEGYLZOQFLFSMN-ZZZKRKDRSA-N 0 0 198.222 0.059 20 30 ACEDRN C=CCONC(=O)c1n[nH]cc1C 848201263 583167080 /nfs/dbraw/zinc/16/70/80/583167080.db2.gz WHOWRAJWKKWUHO-UHFFFAOYSA-N 0 0 181.195 0.566 20 30 ACEDRN C=C(CO)C(=O)NCCCC1CC1 848292281 583167231 /nfs/dbraw/zinc/16/72/31/583167231.db2.gz BOYOYEBVNTXVQP-UHFFFAOYSA-N 0 0 183.251 0.841 20 30 ACEDRN CON=CC(=O)NC1(C)CC=CC1 848268637 583167299 /nfs/dbraw/zinc/16/72/99/583167299.db2.gz CCPDDHPZKKSSNU-UHFFFAOYSA-N 0 0 182.223 0.844 20 30 ACEDRN CC#CC(=O)NCc1nccn1CC 848174021 583167348 /nfs/dbraw/zinc/16/73/48/583167348.db2.gz BFFIAURECBZMFG-UHFFFAOYSA-N 0 0 191.234 0.543 20 30 ACEDRN CC#CC(=O)NCCCOCOC 848167432 583167420 /nfs/dbraw/zinc/16/74/20/583167420.db2.gz VONOLYBAOJMVTO-UHFFFAOYSA-N 0 0 185.223 0.137 20 30 ACEDRN Cc1nn(C(C)C)cc1C(=O)NO 848371456 583167427 /nfs/dbraw/zinc/16/74/27/583167427.db2.gz WAYMCPMPHUHVGD-UHFFFAOYSA-N 0 0 183.211 0.891 20 30 ACEDRN C=CCONC(=O)/C=C/OCC 848201223 583167429 /nfs/dbraw/zinc/16/74/29/583167429.db2.gz VEGOTFZUFHAMGM-FNORWQNLSA-N 0 0 171.196 0.770 20 30 ACEDRN CC#CC(=O)N(CC)c1cnn(C)c1 848343819 583167517 /nfs/dbraw/zinc/16/75/17/583167517.db2.gz RVZGVMJRFLOTKW-UHFFFAOYSA-N 0 0 191.234 0.796 20 30 ACEDRN C=CCONC(=O)/C=C\OCC 848201222 583167542 /nfs/dbraw/zinc/16/75/42/583167542.db2.gz VEGOTFZUFHAMGM-ALCCZGGFSA-N 0 0 171.196 0.770 20 30 ACEDRN C=C(CO)C(=O)NC1(C)CC=CC1 848268617 583167561 /nfs/dbraw/zinc/16/75/61/583167561.db2.gz BLPXLTVAMYKBIM-UHFFFAOYSA-N 0 0 181.235 0.760 20 30 ACEDRN COCOCCCNC(=O)CC#N 848169173 583167699 /nfs/dbraw/zinc/16/76/99/583167699.db2.gz YRSMKXBTBYELIS-UHFFFAOYSA-N 0 0 186.211 0.027 20 30 ACEDRN C=CCONC(=O)c1[nH]c(=O)[nH]c1C 848200869 583167863 /nfs/dbraw/zinc/16/78/63/583167863.db2.gz QQZSQSSRCCJGSS-UHFFFAOYSA-N 0 0 197.194 0.271 20 30 ACEDRN CCn1ncnc1C=NNC1CC1 848408433 583167992 /nfs/dbraw/zinc/16/79/92/583167992.db2.gz NJVPOBOBFAADNQ-UHFFFAOYSA-N 0 0 179.227 0.384 20 30 ACEDRN C#CCON=Cc1ncnn1CC 848410228 583168046 /nfs/dbraw/zinc/16/80/46/583168046.db2.gz LIERAOBBMSVBAF-UHFFFAOYSA-N 0 0 178.195 0.282 20 30 ACEDRN CCCNN=Cc1ncnn1CC 848404893 583168178 /nfs/dbraw/zinc/16/81/78/583168178.db2.gz SJURXFJVHSNFNV-UHFFFAOYSA-N 0 0 181.243 0.632 20 30 ACEDRN C#CCNN=C(C)c1cncnc1C 848412567 583168185 /nfs/dbraw/zinc/16/81/85/583168185.db2.gz VCIJKAXDUYMCSA-UHFFFAOYSA-N 0 0 188.234 0.732 20 30 ACEDRN CCn1ncnc1C=NOC 848404802 583168435 /nfs/dbraw/zinc/16/84/35/583168435.db2.gz PIMRIFVGVHDUGW-UHFFFAOYSA-N 0 0 154.173 0.278 20 30 ACEDRN CCn1ncnc1C=NNCC(C)C 848407431 583168458 /nfs/dbraw/zinc/16/84/58/583168458.db2.gz PJHINKWGBVYJFV-UHFFFAOYSA-N 0 0 195.270 0.878 20 30 ACEDRN C#CCOCSc1nnc(N)n1C 848431551 583168489 /nfs/dbraw/zinc/16/84/89/583168489.db2.gz YDSZAVDUEANJDI-UHFFFAOYSA-N 0 0 198.251 0.097 20 30 ACEDRN CCON=Cc1ncnn1CC 848404620 583168504 /nfs/dbraw/zinc/16/85/04/583168504.db2.gz MWUHURQZRSGAIG-UHFFFAOYSA-N 0 0 168.200 0.668 20 30 ACEDRN C=CCON=Cc1ncnn1CC 848412652 583168555 /nfs/dbraw/zinc/16/85/55/583168555.db2.gz XQEISKFSPUUCHA-UHFFFAOYSA-N 0 0 180.211 0.835 20 30 ACEDRN C=CCNN=Cc1ncnn1CC 848410874 583168563 /nfs/dbraw/zinc/16/85/63/583168563.db2.gz JUQQUXPZNNVIKO-UHFFFAOYSA-N 0 0 179.227 0.408 20 30 ACEDRN CC(=NNCCO)c1cncnc1C 848411134 583168609 /nfs/dbraw/zinc/16/86/09/583168609.db2.gz XODRCEQWONHJBP-UHFFFAOYSA-N 0 0 194.238 0.091 20 30 ACEDRN C#CCCn1cc(NC(C)=O)cn1 848514370 583169557 /nfs/dbraw/zinc/16/95/57/583169557.db2.gz MLXIKLVGZLUIBW-UHFFFAOYSA-N 0 0 177.207 0.865 20 30 ACEDRN C#C[C@H](C)N(C)c1ccnc(C#N)n1 848691570 583169728 /nfs/dbraw/zinc/16/97/28/583169728.db2.gz JPBLIIZFGFCIRC-QMMMGPOBSA-N 0 0 186.218 0.806 20 30 ACEDRN C#CCN(c1ccnc(C#N)n1)C1CC1 848679652 583169748 /nfs/dbraw/zinc/16/97/48/583169748.db2.gz TXHQYDZPIQEASM-UHFFFAOYSA-N 0 0 198.229 0.950 20 30 ACEDRN CCON(C)c1ccnc(C#N)n1 848687013 583169818 /nfs/dbraw/zinc/16/98/18/583169818.db2.gz QFIPTAJQKOKXNV-UHFFFAOYSA-N 0 0 178.195 0.736 20 30 ACEDRN COc1c(N)ncnc1NCCC#N 848692017 583170142 /nfs/dbraw/zinc/17/01/42/583170142.db2.gz HCRDHFLKHIMQPI-UHFFFAOYSA-N 0 0 193.210 0.393 20 30 ACEDRN C#CCCCNc1cc(=O)n(C)cn1 848670892 583170339 /nfs/dbraw/zinc/17/03/39/583170339.db2.gz XNGMEWPYBKCDQE-UHFFFAOYSA-N 0 0 191.234 0.606 20 30 ACEDRN C#C[C@@H](C)N(C)c1ccnc(C#N)n1 848691569 583170346 /nfs/dbraw/zinc/17/03/46/583170346.db2.gz JPBLIIZFGFCIRC-MRVPVSSYSA-N 0 0 186.218 0.806 20 30 ACEDRN C#CCCNc1cc(=O)n(C)cn1 848665127 583170353 /nfs/dbraw/zinc/17/03/53/583170353.db2.gz MSFYTMQIPLQAQV-UHFFFAOYSA-N 0 0 177.207 0.216 20 30 ACEDRN C#CCCNc1ncnc(N)c1OC 848665012 583170358 /nfs/dbraw/zinc/17/03/58/583170358.db2.gz IVVOXVYGVXRRJC-UHFFFAOYSA-N 0 0 192.222 0.503 20 30 ACEDRN Cn1cnc(NCCC#N)cc1=O 848692824 583170362 /nfs/dbraw/zinc/17/03/62/583170362.db2.gz XECCBXLWKKPGIS-UHFFFAOYSA-N 0 0 178.195 0.106 20 30 ACEDRN C#CCNC(=O)N[C@H](C)C1(CO)CC1 849225789 583179609 /nfs/dbraw/zinc/17/96/09/583179609.db2.gz CMGRNKUOAFZAJC-MRVPVSSYSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCCNC(=S)NCC1CC1 849257458 583179737 /nfs/dbraw/zinc/17/97/37/583179737.db2.gz CWRDOGFLELBIQX-UHFFFAOYSA-N 0 0 182.292 0.884 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C1(CO)CC1 849225790 583179760 /nfs/dbraw/zinc/17/97/60/583179760.db2.gz CMGRNKUOAFZAJC-QMMMGPOBSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C=CCC1 849225998 583179761 /nfs/dbraw/zinc/17/97/61/583179761.db2.gz KFGPULRQWVVYBD-MRVPVSSYSA-N 0 0 164.208 0.637 20 30 ACEDRN C#CCNC(=O)N[C@H]1C=CCC1 849225999 583179782 /nfs/dbraw/zinc/17/97/82/583179782.db2.gz KFGPULRQWVVYBD-QMMMGPOBSA-N 0 0 164.208 0.637 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H]1[C@H](C)O 849226516 583179848 /nfs/dbraw/zinc/17/98/48/583179848.db2.gz IMYHACHNJRVIFH-DTWKUNHWSA-N 0 0 196.250 0.174 20 30 ACEDRN C#CCNC(=O)NCCC=C 849226118 583179904 /nfs/dbraw/zinc/17/99/04/583179904.db2.gz NRLHDORPRUQHRV-UHFFFAOYSA-N 0 0 152.197 0.495 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H]1[C@@H](C)O 849226517 583180219 /nfs/dbraw/zinc/18/02/19/583180219.db2.gz IMYHACHNJRVIFH-RKDXNWHRSA-N 0 0 196.250 0.174 20 30 ACEDRN C#CC[C@H](NC(=O)CC)C(=O)OC 849398266 583180435 /nfs/dbraw/zinc/18/04/35/583180435.db2.gz QCJLQCXHERJHEW-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CC[C@@H](NC(=O)CC)C(=O)OC 849398265 583180731 /nfs/dbraw/zinc/18/07/31/583180731.db2.gz QCJLQCXHERJHEW-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN C[C@@H](O)CCOC(=O)C(C)(C)C#N 849698815 583182016 /nfs/dbraw/zinc/18/20/16/583182016.db2.gz SKZRSLBMWMXGTD-SSDOTTSWSA-N 0 0 185.223 0.850 20 30 ACEDRN C[C@H](O)CCOC(=O)C(C)(C)C#N 849698816 583182314 /nfs/dbraw/zinc/18/23/14/583182314.db2.gz SKZRSLBMWMXGTD-ZETCQYMHSA-N 0 0 185.223 0.850 20 30 ACEDRN C=C(Cl)Cn1nc(C)oc1=O 849983965 583183730 /nfs/dbraw/zinc/18/37/30/583183730.db2.gz MHHNGSFXPDJNKZ-UHFFFAOYSA-N 0 0 174.587 0.897 20 30 ACEDRN CCCn1nccc1C(=O)OCC#N 850239880 583184568 /nfs/dbraw/zinc/18/45/68/583184568.db2.gz SARIQYUKTPJPMA-UHFFFAOYSA-N 0 0 193.206 0.973 20 30 ACEDRN Cn1ncc(Cl)c1C(=O)OCC#N 850316514 583184814 /nfs/dbraw/zinc/18/48/14/583184814.db2.gz LNYBXFTWOGRCDT-UHFFFAOYSA-N 0 0 199.597 0.754 20 30 ACEDRN C#CCOC(=O)c1c(Cl)cnn1C 850316581 583185135 /nfs/dbraw/zinc/18/51/35/583185135.db2.gz MHKCJQJWRGTETR-UHFFFAOYSA-N 0 0 198.609 0.864 20 30 ACEDRN C=C[C@H](CO)NCc1ccc(C)nn1 850410101 583185797 /nfs/dbraw/zinc/18/57/97/583185797.db2.gz GDCLXZMEZCAHRT-SECBINFHSA-N 0 0 193.250 0.422 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)CCCF 850763770 583186758 /nfs/dbraw/zinc/18/67/58/583186758.db2.gz ITPFQBPGQJTIHU-LURJTMIESA-N 0 0 186.186 0.191 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)CCCF 850763771 583186807 /nfs/dbraw/zinc/18/68/07/583186807.db2.gz ITPFQBPGQJTIHU-ZCFIWIBFSA-N 0 0 186.186 0.191 20 30 ACEDRN C#CCOC(=O)c1cnc2n1CCC2 850782784 583186915 /nfs/dbraw/zinc/18/69/15/583186915.db2.gz QPHRJVRSAIDEFX-UHFFFAOYSA-N 0 0 190.202 0.619 20 30 ACEDRN C#CCOCCN1CCO[C@@H](C)C1 851711145 583188953 /nfs/dbraw/zinc/18/89/53/583188953.db2.gz VTNWPBCNVBCYIB-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCOCCN1CCO[C@H](C)C1 851711146 583189197 /nfs/dbraw/zinc/18/91/97/583189197.db2.gz VTNWPBCNVBCYIB-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCOCCN1CCOC[C@H]1C 851726509 583189783 /nfs/dbraw/zinc/18/97/83/583189783.db2.gz REHQJLLSKBAIEQ-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCOCCN1CCO[C@H](CC)C1 851726513 583189865 /nfs/dbraw/zinc/18/98/65/583189865.db2.gz RINUCGVADBFZTA-LLVKDONJSA-N 0 0 197.278 0.747 20 30 ACEDRN C#CCOCCN(C)OC 851723273 583190184 /nfs/dbraw/zinc/19/01/84/583190184.db2.gz XTGGSOYYAQJHHZ-UHFFFAOYSA-N 0 0 143.186 0.129 20 30 ACEDRN C#CCOCCN1CCO[C@@H](CC)C1 851726514 583190539 /nfs/dbraw/zinc/19/05/39/583190539.db2.gz RINUCGVADBFZTA-NSHDSACASA-N 0 0 197.278 0.747 20 30 ACEDRN C#CCOCCN1CCOC[C@@H]1C 851726508 583190618 /nfs/dbraw/zinc/19/06/18/583190618.db2.gz REHQJLLSKBAIEQ-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1cnon1 851744472 583190929 /nfs/dbraw/zinc/19/09/29/583190929.db2.gz GIXVZSLVTKONGU-SSDOTTSWSA-N 0 0 180.211 0.661 20 30 ACEDRN C#CCOCCN(CC)CC#N 851744815 583190996 /nfs/dbraw/zinc/19/09/96/583190996.db2.gz PDHXQKMBZWIVKN-UHFFFAOYSA-N 0 0 166.224 0.482 20 30 ACEDRN C#CCOCCNC(C)(C)C(=O)OC 851750012 583192371 /nfs/dbraw/zinc/19/23/71/583192371.db2.gz UGTFTVICRQEDLB-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN N#CC1CCN(Cc2cnon2)CC1 851740750 583191925 /nfs/dbraw/zinc/19/19/25/583191925.db2.gz XCJYDIAGYOWVBV-UHFFFAOYSA-N 0 0 192.222 0.805 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1cnon1 851744473 583191983 /nfs/dbraw/zinc/19/19/83/583191983.db2.gz GIXVZSLVTKONGU-ZETCQYMHSA-N 0 0 180.211 0.661 20 30 ACEDRN CCN(CC#N)Cc1cnon1 851744724 583192504 /nfs/dbraw/zinc/19/25/04/583192504.db2.gz MWEGDHGSAOWTFL-UHFFFAOYSA-N 0 0 166.184 0.415 20 30 ACEDRN CN(CC#N)CC[C@H]1COC(C)(C)O1 851748770 583192632 /nfs/dbraw/zinc/19/26/32/583192632.db2.gz QIBIOAABBSWKDF-VIFPVBQESA-N 0 0 198.266 0.983 20 30 ACEDRN CN(CC#N)C[C@H](O)c1ccccn1 851746881 583192715 /nfs/dbraw/zinc/19/27/15/583192715.db2.gz BDGAOLZYSRPNLS-JTQLQIEISA-N 0 0 191.234 0.570 20 30 ACEDRN N#CCN(Cc1cnon1)C1CC1 851744703 583192960 /nfs/dbraw/zinc/19/29/60/583192960.db2.gz MGVUSXLGSSTIFG-UHFFFAOYSA-N 0 0 178.195 0.558 20 30 ACEDRN C#CCOCCN(C)C[C@H](C)C#N 851745267 583193182 /nfs/dbraw/zinc/19/31/82/583193182.db2.gz YCLQWZOFORZWKC-SNVBAGLBSA-N 0 0 180.251 0.728 20 30 ACEDRN CN(CC#N)CC[C@@H]1COC(C)(C)O1 851748768 583193420 /nfs/dbraw/zinc/19/34/20/583193420.db2.gz QIBIOAABBSWKDF-SECBINFHSA-N 0 0 198.266 0.983 20 30 ACEDRN CN(CC#N)C[C@@H](O)c1ccccn1 851746884 583193482 /nfs/dbraw/zinc/19/34/82/583193482.db2.gz BDGAOLZYSRPNLS-SNVBAGLBSA-N 0 0 191.234 0.570 20 30 ACEDRN C#CCOCCN(CC)CC(=O)OC 851749871 583193510 /nfs/dbraw/zinc/19/35/10/583193510.db2.gz PBYAGXKSXTVBRD-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN C#CCOCCN(C)Cc1cc[nH]n1 851769800 583193546 /nfs/dbraw/zinc/19/35/46/583193546.db2.gz WJIISTKNQPCRAG-UHFFFAOYSA-N 0 0 193.250 0.491 20 30 ACEDRN C#CCOCCN(C)C[C@@H](C)C#N 851745266 583193555 /nfs/dbraw/zinc/19/35/55/583193555.db2.gz YCLQWZOFORZWKC-JTQLQIEISA-N 0 0 180.251 0.728 20 30 ACEDRN CN(CC#N)Cc1cnon1 851748638 583193606 /nfs/dbraw/zinc/19/36/06/583193606.db2.gz PENWBDNVAVCJPQ-UHFFFAOYSA-N 0 0 152.157 0.025 20 30 ACEDRN C#CCN(CC#CC)Cc1cnon1 851786330 583194492 /nfs/dbraw/zinc/19/44/92/583194492.db2.gz YROIVZUFEJWYQT-UHFFFAOYSA-N 0 0 189.218 0.528 20 30 ACEDRN CCN(CCC#N)Cc1cnon1 851796708 583195361 /nfs/dbraw/zinc/19/53/61/583195361.db2.gz DABVUADAXBYBRT-UHFFFAOYSA-N 0 0 180.211 0.805 20 30 ACEDRN C#CCN(CC)[C@H]1CCN(CC)C1=O 851799968 583195915 /nfs/dbraw/zinc/19/59/15/583195915.db2.gz TZPGPGMYWUXMJK-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN CN(CCC#N)C[C@H]1COC(C)(C)O1 851803419 583195924 /nfs/dbraw/zinc/19/59/24/583195924.db2.gz SWLARLRRLIZMPE-VIFPVBQESA-N 0 0 198.266 0.983 20 30 ACEDRN C#CCOCCn1ccnc1 851820925 583196036 /nfs/dbraw/zinc/19/60/36/583196036.db2.gz JTLNNIXBZDKECY-UHFFFAOYSA-N 0 0 150.181 0.533 20 30 ACEDRN C#CCOCCN(C)c1cnn(C)c1 851796786 583196139 /nfs/dbraw/zinc/19/61/39/583196139.db2.gz KKKKDYJDJFDXQL-UHFFFAOYSA-N 0 0 193.250 0.506 20 30 ACEDRN C#CCN(CC)[C@@H]1CCN(CC)C1=O 851799969 583196303 /nfs/dbraw/zinc/19/63/03/583196303.db2.gz TZPGPGMYWUXMJK-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN C#CCN(CC)Cc1cn(C)cn1 851799978 583196371 /nfs/dbraw/zinc/19/63/71/583196371.db2.gz UNDSFNUCKMWQTL-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN CN(CCC#N)C[C@@H]1COC(C)(C)O1 851803418 583196545 /nfs/dbraw/zinc/19/65/45/583196545.db2.gz SWLARLRRLIZMPE-SECBINFHSA-N 0 0 198.266 0.983 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1cnon1 851809470 583196572 /nfs/dbraw/zinc/19/65/72/583196572.db2.gz QPJLBNTZBXRGEL-ZETCQYMHSA-N 0 0 180.211 0.804 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1cnon1 851809469 583196661 /nfs/dbraw/zinc/19/66/61/583196661.db2.gz QPJLBNTZBXRGEL-SSDOTTSWSA-N 0 0 180.211 0.804 20 30 ACEDRN C#CCOCCn1ccnc1C 851868500 583197565 /nfs/dbraw/zinc/19/75/65/583197565.db2.gz OTQVFFJSBCSGTH-UHFFFAOYSA-N 0 0 164.208 0.841 20 30 ACEDRN C=C[C@H](CO)NC(=O)OCCCF 851855582 583198173 /nfs/dbraw/zinc/19/81/73/583198173.db2.gz PWFJGOLXGWXLCW-SSDOTTSWSA-N 0 0 191.202 0.619 20 30 ACEDRN C=C(Cl)CNC1(C(N)=O)CC1 851910171 583199231 /nfs/dbraw/zinc/19/92/31/583199231.db2.gz NDJFUKAPYAEOOB-UHFFFAOYSA-N 0 0 174.631 0.346 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H]2C[C@@H]2C1 851909707 583199399 /nfs/dbraw/zinc/19/93/99/583199399.db2.gz DZKBKVOLSUPZFB-RKDXNWHRSA-N 0 0 178.235 0.671 20 30 ACEDRN C#CCOCCN1CCC(F)(F)C1 851909016 583199496 /nfs/dbraw/zinc/19/94/96/583199496.db2.gz YJWOBULQVFMPCZ-UHFFFAOYSA-N 0 0 189.205 0.977 20 30 ACEDRN C=CCCNC(=O)NOCC 851919650 583199870 /nfs/dbraw/zinc/19/98/70/583199870.db2.gz VFDLUSLRDKHHJR-UHFFFAOYSA-N 0 0 158.201 0.813 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@]1(C)OC 851910936 583200099 /nfs/dbraw/zinc/20/00/99/583200099.db2.gz RKYIMUGGXWMVTP-APPZFPTMSA-N 0 0 182.223 0.096 20 30 ACEDRN C#CCOCCN(C)c1ccn(C)n1 851947192 583200445 /nfs/dbraw/zinc/20/04/45/583200445.db2.gz XDUMWVRHRYTIFW-UHFFFAOYSA-N 0 0 193.250 0.506 20 30 ACEDRN C#CC[N@H+](CCc1c[nH]nn1)C1CC1 851937994 583200576 /nfs/dbraw/zinc/20/05/76/583200576.db2.gz GWFXJUOBYKZCOW-UHFFFAOYSA-N 0 0 190.250 0.445 20 30 ACEDRN C#CCNC(=O)N(C)Cc1c[nH]cn1 851911345 583200719 /nfs/dbraw/zinc/20/07/19/583200719.db2.gz XMYLEYZBDLSGSP-UHFFFAOYSA-N 0 0 192.222 0.184 20 30 ACEDRN C#CCOCCN1CC[C@@](F)(C#N)C1 851974019 583201041 /nfs/dbraw/zinc/20/10/41/583201041.db2.gz PHIKZPAJWKOLHX-SNVBAGLBSA-N 0 0 196.225 0.574 20 30 ACEDRN C#CCN(C)Cc1cn(C)cn1 851977966 583201051 /nfs/dbraw/zinc/20/10/51/583201051.db2.gz IOYYYFUTVBQSDZ-UHFFFAOYSA-N 0 0 163.224 0.485 20 30 ACEDRN C#CCN(C)C[C@@H](O)c1ccccn1 851977563 583201160 /nfs/dbraw/zinc/20/11/60/583201160.db2.gz DAZZFBPSZWECRL-LLVKDONJSA-N 0 0 190.246 0.680 20 30 ACEDRN C#CCOCCN1CC[C@](F)(C#N)C1 851974018 583201187 /nfs/dbraw/zinc/20/11/87/583201187.db2.gz PHIKZPAJWKOLHX-JTQLQIEISA-N 0 0 196.225 0.574 20 30 ACEDRN C=CCN(C)Cc1cnon1 851955402 583201192 /nfs/dbraw/zinc/20/11/92/583201192.db2.gz VUVXYTFEPHXEHB-UHFFFAOYSA-N 0 0 153.185 0.687 20 30 ACEDRN C#CCN(C)C[C@H](O)c1ccccn1 851977564 583201227 /nfs/dbraw/zinc/20/12/27/583201227.db2.gz DAZZFBPSZWECRL-NSHDSACASA-N 0 0 190.246 0.680 20 30 ACEDRN N#C[C@@]1(F)CCN(Cc2cnon2)C1 851974242 583201458 /nfs/dbraw/zinc/20/14/58/583201458.db2.gz WBLHOSNBVMLXDS-QMMMGPOBSA-N 0 0 196.185 0.507 20 30 ACEDRN C#CCN(C)Cc1cnon1 851978505 583201470 /nfs/dbraw/zinc/20/14/70/583201470.db2.gz MOKQOJXOFPSUQK-UHFFFAOYSA-N 0 0 151.169 0.135 20 30 ACEDRN C#CCN(C)Cc1cc(OC)no1 851978151 583201485 /nfs/dbraw/zinc/20/14/85/583201485.db2.gz KEJPEKNWCABKGR-UHFFFAOYSA-N 0 0 180.207 0.748 20 30 ACEDRN N#C[C@]1(F)CCN(Cc2cnon2)C1 851974241 583201723 /nfs/dbraw/zinc/20/17/23/583201723.db2.gz WBLHOSNBVMLXDS-MRVPVSSYSA-N 0 0 196.185 0.507 20 30 ACEDRN C#CCOCCN1CC(C)(C#N)C1 852003410 583201907 /nfs/dbraw/zinc/20/19/07/583201907.db2.gz JAANPOXAXMPECE-UHFFFAOYSA-N 0 0 178.235 0.482 20 30 ACEDRN C#CCN(CC#N)Cc1csnn1 852009569 583201966 /nfs/dbraw/zinc/20/19/66/583201966.db2.gz JUWOXUYEOIMBJW-UHFFFAOYSA-N 0 0 192.247 0.497 20 30 ACEDRN C#CCN(CC#N)C[C@H]1CCC(=O)O1 852010726 583201972 /nfs/dbraw/zinc/20/19/72/583201972.db2.gz QVKCCUHLMYGZIY-SECBINFHSA-N 0 0 192.218 0.151 20 30 ACEDRN C#CCN(CC#N)Cc1cc[nH]n1 852010891 583202259 /nfs/dbraw/zinc/20/22/59/583202259.db2.gz VJMZBIPERSXLDM-UHFFFAOYSA-N 0 0 174.207 0.368 20 30 ACEDRN C#CCN(CC#N)Cc1cn[nH]c1 852010735 583202404 /nfs/dbraw/zinc/20/24/04/583202404.db2.gz RAIJVXKEQVENAV-UHFFFAOYSA-N 0 0 174.207 0.368 20 30 ACEDRN C#CCN(CC#N)Cc1cnon1 852010643 583202408 /nfs/dbraw/zinc/20/24/08/583202408.db2.gz OXBQKFQXVYWLJM-UHFFFAOYSA-N 0 0 176.179 0.028 20 30 ACEDRN C#CCN(CC#N)Cc1cn(C)cn1 852010948 583202410 /nfs/dbraw/zinc/20/24/10/583202410.db2.gz WQHRWHAWRDXOHV-UHFFFAOYSA-N 0 0 188.234 0.379 20 30 ACEDRN CC1(C#N)CN(C[C@H]2CCC(=O)O2)C1 852004633 583202564 /nfs/dbraw/zinc/20/25/64/583202564.db2.gz QSNFEHBGMMGIKW-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN CC1(C#N)CN(C[C@@H]2CCC(=O)O2)C1 852004634 583202729 /nfs/dbraw/zinc/20/27/29/583202729.db2.gz QSNFEHBGMMGIKW-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN C#CCOCCN1CC(O)(C(C)C)C1 851991174 583202834 /nfs/dbraw/zinc/20/28/34/583202834.db2.gz HEHIGVJTMLPKIV-UHFFFAOYSA-N 0 0 197.278 0.339 20 30 ACEDRN CC1(C#N)CN(Cc2cnon2)C1 852005250 583203092 /nfs/dbraw/zinc/20/30/92/583203092.db2.gz RNHVMEYTQIFHHM-UHFFFAOYSA-N 0 0 178.195 0.415 20 30 ACEDRN C#CCN(CC#N)C[C@@H]1CCC(=O)O1 852010727 583203173 /nfs/dbraw/zinc/20/31/73/583203173.db2.gz QVKCCUHLMYGZIY-VIFPVBQESA-N 0 0 192.218 0.151 20 30 ACEDRN C=CCN(CCC#N)Cc1cnon1 852075568 583204029 /nfs/dbraw/zinc/20/40/29/583204029.db2.gz LQHBCPKTOGOXIV-UHFFFAOYSA-N 0 0 192.222 0.971 20 30 ACEDRN C#CCCN[C@@H](CCO)C(F)(F)F 852079992 583204050 /nfs/dbraw/zinc/20/40/50/583204050.db2.gz JFZZNYJZSXOZBG-ZETCQYMHSA-N 0 0 195.184 0.913 20 30 ACEDRN C#CCCN[C@H](CCO)C(F)(F)F 852079991 583204262 /nfs/dbraw/zinc/20/42/62/583204262.db2.gz JFZZNYJZSXOZBG-SSDOTTSWSA-N 0 0 195.184 0.913 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC=C 852263096 583205888 /nfs/dbraw/zinc/20/58/88/583205888.db2.gz PNGGNWLOESLHNV-MRVPVSSYSA-N 0 0 166.224 0.883 20 30 ACEDRN C#C[C@@](C)(CC)[NH2+]Cc1n[nH]c(=O)[n-]1 852102610 583204550 /nfs/dbraw/zinc/20/45/50/583204550.db2.gz ZRXJBZHZGIOBHP-VIFPVBQESA-N 0 0 194.238 0.402 20 30 ACEDRN C#C[C@](C)(CC)NCc1cn[nH]n1 852103495 583204732 /nfs/dbraw/zinc/20/47/32/583204732.db2.gz JKGUZLKKDYXKIV-SECBINFHSA-N 0 0 178.239 0.696 20 30 ACEDRN C#C[C@@](C)(CC)N[C@H]1CCOC1=O 852099021 583204771 /nfs/dbraw/zinc/20/47/71/583204771.db2.gz BISMOPMAVKCHSS-WPRPVWTQSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@](C)(CC)N[C@H]1CCOC1=O 852099020 583204949 /nfs/dbraw/zinc/20/49/49/583204949.db2.gz BISMOPMAVKCHSS-WCBMZHEXSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CCN(C)Cc1cnn(CC)n1 852094661 583204952 /nfs/dbraw/zinc/20/49/52/583204952.db2.gz MZSLSTJKPYKJIV-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN C#C[C@](C)(CC)NCc1cnon1 852103676 583204956 /nfs/dbraw/zinc/20/49/56/583204956.db2.gz ONILGWCGZLCQJP-SECBINFHSA-N 0 0 179.223 0.961 20 30 ACEDRN C#C[C@](C)(CC)N[C@@H]1CCOC1=O 852099018 583204959 /nfs/dbraw/zinc/20/49/59/583204959.db2.gz BISMOPMAVKCHSS-PSASIEDQSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CCCNC(=O)NCCC=C 852105340 583204984 /nfs/dbraw/zinc/20/49/84/583204984.db2.gz AQHYHWDJWKMNIJ-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN C#CCCNC(=O)N[C@@H]1C[C@]1(C)OC 852108134 583205085 /nfs/dbraw/zinc/20/50/85/583205085.db2.gz UQRPOEBATQLGPN-SCZZXKLOSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCCNC(=O)NC[C@H](C)OC 852105393 583205088 /nfs/dbraw/zinc/20/50/88/583205088.db2.gz BAMPKSMCWPCVHA-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN CC#CCN(C)Cc1cnon1 852094635 583205306 /nfs/dbraw/zinc/20/53/06/583205306.db2.gz MKOICNLSWFJZSA-UHFFFAOYSA-N 0 0 165.196 0.525 20 30 ACEDRN C#CCCNC(=O)NC[C@@H](C)OC 852105391 583205324 /nfs/dbraw/zinc/20/53/24/583205324.db2.gz BAMPKSMCWPCVHA-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C#C[C@@](C)(CC)NCc1cn[nH]n1 852103496 583205389 /nfs/dbraw/zinc/20/53/89/583205389.db2.gz JKGUZLKKDYXKIV-VIFPVBQESA-N 0 0 178.239 0.696 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1C[C@]1(C)OC 852262325 583205996 /nfs/dbraw/zinc/20/59/96/583205996.db2.gz JCXAFLONTDSELR-XKSSXDPKSA-N 0 0 196.250 0.485 20 30 ACEDRN C#CCOCCNC(=O)NCCC=C 852250866 583206098 /nfs/dbraw/zinc/20/60/98/583206098.db2.gz FUXCRFUYFLRXKL-UHFFFAOYSA-N 0 0 196.250 0.512 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H]1C[C@]1(C)OC 852262324 583206136 /nfs/dbraw/zinc/20/61/36/583206136.db2.gz JCXAFLONTDSELR-MRTMQBJTSA-N 0 0 196.250 0.485 20 30 ACEDRN Cc1ccccc1C=NOCC(N)=O 852219840 583206387 /nfs/dbraw/zinc/20/63/87/583206387.db2.gz FLBGCPHWYBJMNO-UHFFFAOYSA-N 0 0 192.218 0.831 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H](C=C)CO 852277401 583206457 /nfs/dbraw/zinc/20/64/57/583206457.db2.gz MJEPQXZXZZFXIQ-RKDXNWHRSA-N 0 0 196.250 0.244 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H](C=C)CO 852277400 583206481 /nfs/dbraw/zinc/20/64/81/583206481.db2.gz MJEPQXZXZZFXIQ-DTWKUNHWSA-N 0 0 196.250 0.244 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC=C 852263097 583206534 /nfs/dbraw/zinc/20/65/34/583206534.db2.gz PNGGNWLOESLHNV-QMMMGPOBSA-N 0 0 166.224 0.883 20 30 ACEDRN C=CCCNC(=O)NOC 852487569 583206795 /nfs/dbraw/zinc/20/67/95/583206795.db2.gz UWNXMJUUZKHXKA-UHFFFAOYSA-N 0 0 144.174 0.423 20 30 ACEDRN N#CCN1CC[C@H](N2CCOC2=O)C1 852431961 583206815 /nfs/dbraw/zinc/20/68/15/583206815.db2.gz KVWKBXDXFKVLTJ-QMMMGPOBSA-N 0 0 195.222 0.036 20 30 ACEDRN C[C@@H](C#N)N(CC1OCCO1)C1CC1 852482542 583206871 /nfs/dbraw/zinc/20/68/71/583206871.db2.gz YOAJRQFRSANPKN-QMMMGPOBSA-N 0 0 196.250 0.736 20 30 ACEDRN C=CCCNC(=O)N[C@H](CO)C1CC1 852487132 583207125 /nfs/dbraw/zinc/20/71/25/583207125.db2.gz MOBMSIXLLAFBQH-SECBINFHSA-N 0 0 198.266 0.633 20 30 ACEDRN COC(CN(C1CC1)[C@@H](C)C#N)OC 852482332 583207173 /nfs/dbraw/zinc/20/71/73/583207173.db2.gz WJJSXUVIUNRFHG-QMMMGPOBSA-N 0 0 198.266 0.982 20 30 ACEDRN C#CCN(C1CC1)[C@H](C)C#N 852481046 583207186 /nfs/dbraw/zinc/20/71/86/583207186.db2.gz ZTCXJDHRQHFGJC-MRVPVSSYSA-N 0 0 148.209 0.996 20 30 ACEDRN C[C@@H](C#N)N(Cc1cnon1)C1CC1 852481362 583207240 /nfs/dbraw/zinc/20/72/40/583207240.db2.gz KLKLMOSFHDILQK-ZETCQYMHSA-N 0 0 192.222 0.946 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@@H]1C=CCC1 852504712 583207371 /nfs/dbraw/zinc/20/73/71/583207371.db2.gz LWGYLGHCZYSFSY-RKDXNWHRSA-N 0 0 196.250 0.551 20 30 ACEDRN C[C@H](C#N)N(Cc1cnon1)C1CC1 852481361 583207393 /nfs/dbraw/zinc/20/73/93/583207393.db2.gz KLKLMOSFHDILQK-SSDOTTSWSA-N 0 0 192.222 0.946 20 30 ACEDRN COC(CN(C1CC1)[C@H](C)C#N)OC 852482330 583207444 /nfs/dbraw/zinc/20/74/44/583207444.db2.gz WJJSXUVIUNRFHG-MRVPVSSYSA-N 0 0 198.266 0.982 20 30 ACEDRN C[C@H](C#N)N(CC1OCCO1)C1CC1 852482541 583207482 /nfs/dbraw/zinc/20/74/82/583207482.db2.gz YOAJRQFRSANPKN-MRVPVSSYSA-N 0 0 196.250 0.736 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@H]1C=CCC1 852504711 583207697 /nfs/dbraw/zinc/20/76/97/583207697.db2.gz LWGYLGHCZYSFSY-BDAKNGLRSA-N 0 0 196.250 0.551 20 30 ACEDRN N#CCN1CC[C@@H](N2CCOC2=O)C1 852431952 583207737 /nfs/dbraw/zinc/20/77/37/583207737.db2.gz KVWKBXDXFKVLTJ-MRVPVSSYSA-N 0 0 195.222 0.036 20 30 ACEDRN C=CCCNC(=O)N[C@@H](CO)C1CC1 852487133 583207806 /nfs/dbraw/zinc/20/78/06/583207806.db2.gz MOBMSIXLLAFBQH-VIFPVBQESA-N 0 0 198.266 0.633 20 30 ACEDRN C#CCN(C1CC1)[C@@H](C)C#N 852481047 583207853 /nfs/dbraw/zinc/20/78/53/583207853.db2.gz ZTCXJDHRQHFGJC-QMMMGPOBSA-N 0 0 148.209 0.996 20 30 ACEDRN CCN(Cc1cnn(C)n1)[C@@H](C)C#N 852645919 583208886 /nfs/dbraw/zinc/20/88/86/583208886.db2.gz LWXUHTSWFGRWPN-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN CCN(CCC1OCCO1)[C@H](C)C#N 852645997 583209426 /nfs/dbraw/zinc/20/94/26/583209426.db2.gz NBUMXHRSSHGPEQ-SECBINFHSA-N 0 0 198.266 0.983 20 30 ACEDRN CCN(CC1OCCO1)[C@@H](C)C#N 852646014 583209503 /nfs/dbraw/zinc/20/95/03/583209503.db2.gz NLCGZOISNQERDP-QMMMGPOBSA-N 0 0 184.239 0.593 20 30 ACEDRN C#CCOCCN(CC)[C@@H](C)C#N 852647472 583209565 /nfs/dbraw/zinc/20/95/65/583209565.db2.gz SONHPBYYOZAUGL-JTQLQIEISA-N 0 0 180.251 0.870 20 30 ACEDRN CCN(CC[S@](C)=O)[C@H](C)C#N 852647216 583209639 /nfs/dbraw/zinc/20/96/39/583209639.db2.gz YGHGXSCLTVAJPL-PELKAZGASA-N 0 0 188.296 0.599 20 30 ACEDRN CCN(CC1OCCO1)[C@H](C)C#N 852646013 583209661 /nfs/dbraw/zinc/20/96/61/583209661.db2.gz NLCGZOISNQERDP-MRVPVSSYSA-N 0 0 184.239 0.593 20 30 ACEDRN CCN(CC[S@](C)=O)[C@@H](C)C#N 852647228 583209730 /nfs/dbraw/zinc/20/97/30/583209730.db2.gz YGHGXSCLTVAJPL-UFBFGSQYSA-N 0 0 188.296 0.599 20 30 ACEDRN CCN(CC[S@@](C)=O)[C@H](C)C#N 852647225 583209784 /nfs/dbraw/zinc/20/97/84/583209784.db2.gz YGHGXSCLTVAJPL-PRHODGIISA-N 0 0 188.296 0.599 20 30 ACEDRN CCN(CC(OC)OC)[C@H](C)C#N 852646763 583209857 /nfs/dbraw/zinc/20/98/57/583209857.db2.gz SIVUEXNKCZCEPX-MRVPVSSYSA-N 0 0 186.255 0.839 20 30 ACEDRN CCN(CC[S@@](C)=O)[C@@H](C)C#N 852647226 583210003 /nfs/dbraw/zinc/21/00/03/583210003.db2.gz YGHGXSCLTVAJPL-QPUJVOFHSA-N 0 0 188.296 0.599 20 30 ACEDRN C#CCOCCOc1cccc[n+]1[O-] 853019192 583215340 /nfs/dbraw/zinc/21/53/40/583215340.db2.gz JKIOFUDYNKSETJ-UHFFFAOYSA-N 0 0 193.202 0.349 20 30 ACEDRN C#CCOCCN(CC)[C@H](C)C#N 852647473 583210329 /nfs/dbraw/zinc/21/03/29/583210329.db2.gz SONHPBYYOZAUGL-SNVBAGLBSA-N 0 0 180.251 0.870 20 30 ACEDRN CCN(CC(OC)OC)[C@@H](C)C#N 852646764 583210346 /nfs/dbraw/zinc/21/03/46/583210346.db2.gz SIVUEXNKCZCEPX-QMMMGPOBSA-N 0 0 186.255 0.839 20 30 ACEDRN CCN(CCC1OCCO1)[C@@H](C)C#N 852645998 583210396 /nfs/dbraw/zinc/21/03/96/583210396.db2.gz NBUMXHRSSHGPEQ-VIFPVBQESA-N 0 0 198.266 0.983 20 30 ACEDRN CCN(Cc1cnn(C)n1)[C@H](C)C#N 852645918 583210399 /nfs/dbraw/zinc/21/03/99/583210399.db2.gz LWXUHTSWFGRWPN-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C=C[C@H](CO)NCc1cccc(F)n1 852714168 583210590 /nfs/dbraw/zinc/21/05/90/583210590.db2.gz BIGMBEDTOUFTNT-MRVPVSSYSA-N 0 0 196.225 0.857 20 30 ACEDRN C=C[C@H](CO)NCc1cnoc1C 852714377 583211457 /nfs/dbraw/zinc/21/14/57/583211457.db2.gz LPWJFDJZAUWZJV-SECBINFHSA-N 0 0 182.223 0.620 20 30 ACEDRN C#CCOCCSc1nc(N)n[nH]1 853013202 583214393 /nfs/dbraw/zinc/21/43/93/583214393.db2.gz UCWUXQWATIGJQZ-UHFFFAOYSA-N 0 0 198.251 0.129 20 30 ACEDRN C#CCOCCn1nc(C)ccc1=O 853017597 583214522 /nfs/dbraw/zinc/21/45/22/583214522.db2.gz LUGVVILYFCPCDG-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN C#CCOCCSC[C@H](C)CO 853017612 583214602 /nfs/dbraw/zinc/21/46/02/583214602.db2.gz LCTVRXHKLQZQMW-SECBINFHSA-N 0 0 188.292 0.998 20 30 ACEDRN C#CCOCCSc1nncn1C 853013366 583214809 /nfs/dbraw/zinc/21/48/09/583214809.db2.gz YHQSKBKKJJRGCH-UHFFFAOYSA-N 0 0 197.263 0.557 20 30 ACEDRN C#CCOCCSCC(=O)OC 853014246 583214814 /nfs/dbraw/zinc/21/48/14/583214814.db2.gz PEEOPKYJIPSTNY-UHFFFAOYSA-N 0 0 188.248 0.542 20 30 ACEDRN C#CCOCCn1nc(C)nc1C 853016796 583214828 /nfs/dbraw/zinc/21/48/28/583214828.db2.gz QOMFJQQQPODXRF-UHFFFAOYSA-N 0 0 179.223 0.545 20 30 ACEDRN C#CCOCCn1nccc1[N+](=O)[O-] 853016892 583214882 /nfs/dbraw/zinc/21/48/82/583214882.db2.gz UTNUAMUPHBGHJE-UHFFFAOYSA-N 0 0 195.178 0.441 20 30 ACEDRN C#CCNC(=O)NOCC1CCC1 853012420 583214918 /nfs/dbraw/zinc/21/49/18/583214918.db2.gz YTGSMPDEKPAGDO-UHFFFAOYSA-N 0 0 182.223 0.651 20 30 ACEDRN C#CCOCCn1c(C)csc1=O 853017606 583214934 /nfs/dbraw/zinc/21/49/34/583214934.db2.gz LZNSKCZGBCYXHP-UHFFFAOYSA-N 0 0 197.259 0.868 20 30 ACEDRN C#CCOCCn1nnnc1C(C)C 853017509 583214946 /nfs/dbraw/zinc/21/49/46/583214946.db2.gz JSLRHXNZVWXLHV-UHFFFAOYSA-N 0 0 194.238 0.446 20 30 ACEDRN C#CCOCCSc1nc[nH]n1 853013088 583215003 /nfs/dbraw/zinc/21/50/03/583215003.db2.gz QLFMDZFNWXJJAN-UHFFFAOYSA-N 0 0 183.236 0.547 20 30 ACEDRN C#CCOCCn1cnc([N+](=O)[O-])c1 853016332 583215018 /nfs/dbraw/zinc/21/50/18/583215018.db2.gz YMRSYYNMOHMBOO-UHFFFAOYSA-N 0 0 195.178 0.441 20 30 ACEDRN C#CCOCCSC[C@@H](C)CO 853017616 583215327 /nfs/dbraw/zinc/21/53/27/583215327.db2.gz LCTVRXHKLQZQMW-VIFPVBQESA-N 0 0 188.292 0.998 20 30 ACEDRN C#CCOCCOc1nc(C)no1 853018179 583215336 /nfs/dbraw/zinc/21/53/36/583215336.db2.gz SAZOEQLPAGDHTO-UHFFFAOYSA-N 0 0 182.179 0.407 20 30 ACEDRN C#CCOCCn1ccsc1=O 853018473 583215362 /nfs/dbraw/zinc/21/53/62/583215362.db2.gz WQUAMVDLZOSHNO-UHFFFAOYSA-N 0 0 183.232 0.560 20 30 ACEDRN C#CCOCCn1nnnc1CCC 853018303 583215375 /nfs/dbraw/zinc/21/53/75/583215375.db2.gz UPEIJIRIZBIFCG-UHFFFAOYSA-N 0 0 194.238 0.275 20 30 ACEDRN C#CCOCCOCc1ncc[nH]1 853019251 583215377 /nfs/dbraw/zinc/21/53/77/583215377.db2.gz LLSXIBYOGIQQHU-UHFFFAOYSA-N 0 0 180.207 0.576 20 30 ACEDRN C#CCOCCSc1c[nH]nn1 853018619 583215470 /nfs/dbraw/zinc/21/54/70/583215470.db2.gz LBKFHDBKSXCUJX-UHFFFAOYSA-N 0 0 183.236 0.547 20 30 ACEDRN C#Cc1cccnc1NC[C@@H](C)O 853085730 583215957 /nfs/dbraw/zinc/21/59/57/583215957.db2.gz XBMAYLGMVSOHOB-MRVPVSSYSA-N 0 0 176.219 0.856 20 30 ACEDRN C#Cc1cccnc1N[C@H](C)CO 853136123 583216067 /nfs/dbraw/zinc/21/60/67/583216067.db2.gz UTFIDXOJSVXWAI-MRVPVSSYSA-N 0 0 176.219 0.856 20 30 ACEDRN CCc1nc(C#N)cc(N(C)OC)n1 853089547 583216076 /nfs/dbraw/zinc/21/60/76/583216076.db2.gz QPHAIWYUBQOKQC-UHFFFAOYSA-N 0 0 192.222 0.908 20 30 ACEDRN C#Cc1cccnc1N[C@@H](C)CO 853136124 583216170 /nfs/dbraw/zinc/21/61/70/583216170.db2.gz UTFIDXOJSVXWAI-QMMMGPOBSA-N 0 0 176.219 0.856 20 30 ACEDRN C=CCONC[C@@H](O)c1ccccn1 853106908 583216247 /nfs/dbraw/zinc/21/62/47/583216247.db2.gz LFLHAIUFWAIAFT-SNVBAGLBSA-N 0 0 194.234 0.822 20 30 ACEDRN C#Cc1cccnc1N1CC[C@H](O)C1 853268971 583218122 /nfs/dbraw/zinc/21/81/22/583218122.db2.gz OLDVAECKDIZLHT-JTQLQIEISA-N 0 0 188.230 0.634 20 30 ACEDRN C=CCONC[C@H](O)c1ccccn1 853106907 583216328 /nfs/dbraw/zinc/21/63/28/583216328.db2.gz LFLHAIUFWAIAFT-JTQLQIEISA-N 0 0 194.234 0.822 20 30 ACEDRN C#Cc1cccnc1NC[C@H](C)O 853085731 583216482 /nfs/dbraw/zinc/21/64/82/583216482.db2.gz XBMAYLGMVSOHOB-QMMMGPOBSA-N 0 0 176.219 0.856 20 30 ACEDRN C#Cc1cccnc1NCCCO 853084770 583216506 /nfs/dbraw/zinc/21/65/06/583216506.db2.gz NGNKLDAZJNUPIT-UHFFFAOYSA-N 0 0 176.219 0.857 20 30 ACEDRN C#Cc1cccnc1N(C)C[C@@H](C)O 853231675 583217097 /nfs/dbraw/zinc/21/70/97/583217097.db2.gz LFCKAAJZYJOZDE-SECBINFHSA-N 0 0 190.246 0.880 20 30 ACEDRN CNC(=S)NN=C(C)c1c[nH]cn1 853256773 583217111 /nfs/dbraw/zinc/21/71/11/583217111.db2.gz BFFYREDHFRQPKN-UHFFFAOYSA-N 0 0 197.267 0.228 20 30 ACEDRN CC[C@@H]1COCC1=Nn1cnnc1 853254615 583217181 /nfs/dbraw/zinc/21/71/81/583217181.db2.gz ZMILSFDKZFKGMM-SSDOTTSWSA-N 0 0 180.211 0.539 20 30 ACEDRN CC[C@H]1COCC1=Nn1cnnc1 853254616 583217376 /nfs/dbraw/zinc/21/73/76/583217376.db2.gz ZMILSFDKZFKGMM-ZETCQYMHSA-N 0 0 180.211 0.539 20 30 ACEDRN C#Cc1cccnc1N(C)C[C@H](C)O 853231676 583217475 /nfs/dbraw/zinc/21/74/75/583217475.db2.gz LFCKAAJZYJOZDE-VIFPVBQESA-N 0 0 190.246 0.880 20 30 ACEDRN CC[C@@H]1COCC1N=N[C@H](C)CO 853314328 583217975 /nfs/dbraw/zinc/21/79/75/583217975.db2.gz KSVONVQEGPEIJP-HTQZYQBOSA-N 0 0 186.255 0.369 20 30 ACEDRN CCON=Cc1nnn(C(C)(C)C)n1 853286395 583218183 /nfs/dbraw/zinc/21/81/83/583218183.db2.gz NQFWJTAGGYKYBX-UHFFFAOYSA-N 0 0 197.242 0.799 20 30 ACEDRN CC[C@H]1COCC1=NN[C@H](C)CO 853314330 583218233 /nfs/dbraw/zinc/21/82/33/583218233.db2.gz KSVONVQEGPEIJP-SFYZADRCSA-N 0 0 186.255 0.369 20 30 ACEDRN CC[C@@H]1COCC1=NN[C@@H](C)CO 853314329 583218280 /nfs/dbraw/zinc/21/82/80/583218280.db2.gz KSVONVQEGPEIJP-JGVFFNPUSA-N 0 0 186.255 0.369 20 30 ACEDRN CC[C@H]1COCC1=NN[C@@H](C)CO 853314331 583218431 /nfs/dbraw/zinc/21/84/31/583218431.db2.gz KSVONVQEGPEIJP-YUMQZZPRSA-N 0 0 186.255 0.369 20 30 ACEDRN C#Cc1cccnc1N1CC[C@@H](O)C1 853269317 583218438 /nfs/dbraw/zinc/21/84/38/583218438.db2.gz OLDVAECKDIZLHT-SNVBAGLBSA-N 0 0 188.230 0.634 20 30 ACEDRN Cc1nc(C=NN[C@H](C)CO)[nH]c1C 853316401 583218446 /nfs/dbraw/zinc/21/84/46/583218446.db2.gz PKAIUUBUKOUQCZ-ZCFIWIBFSA-N 0 0 196.254 0.331 20 30 ACEDRN CCON=C(C)Cn1cncn1 853286870 583218467 /nfs/dbraw/zinc/21/84/67/583218467.db2.gz WIPAEWLLJWJOIG-UHFFFAOYSA-N 0 0 168.200 0.691 20 30 ACEDRN C#Cc1cccnc1N1CC(O)C1 853259342 583218493 /nfs/dbraw/zinc/21/84/93/583218493.db2.gz YKUWUXOASFOHCO-UHFFFAOYSA-N 0 0 174.203 0.244 20 30 ACEDRN CC(=NN1CCOCC1)c1c[nH]cn1 853260412 583218497 /nfs/dbraw/zinc/21/84/97/583218497.db2.gz RWQQVOPVXBOUNB-UHFFFAOYSA-N 0 0 194.238 0.466 20 30 ACEDRN CON=Cc1nnn(C(C)(C)C)n1 853290344 583218546 /nfs/dbraw/zinc/21/85/46/583218546.db2.gz ZTSSGGPUCHQSOA-UHFFFAOYSA-N 0 0 183.215 0.408 20 30 ACEDRN CC[C@H]1COCC1=NN[C@@H]1CCOC1 853341748 583219048 /nfs/dbraw/zinc/21/90/48/583219048.db2.gz VUEDPVLTJWGAFC-DTWKUNHWSA-N 0 0 198.266 0.777 20 30 ACEDRN CC(=NN[C@H]1CCOC1)c1c[nH]cn1 853341771 583219085 /nfs/dbraw/zinc/21/90/85/583219085.db2.gz WIMKPHVEOSWXEC-QMMMGPOBSA-N 0 0 194.238 0.512 20 30 ACEDRN CO[C@@H](C=NN1CN=NC1=O)C1CC1 853327249 583219090 /nfs/dbraw/zinc/21/90/90/583219090.db2.gz GAVLYFMFEUUEJO-ZETCQYMHSA-N 0 0 196.210 0.243 20 30 ACEDRN CC[C@H](O)CNN=C(C)c1c[nH]cn1 853347299 583219132 /nfs/dbraw/zinc/21/91/32/583219132.db2.gz UGRXJPRHJKVZOE-QMMMGPOBSA-N 0 0 196.254 0.494 20 30 ACEDRN COC[C@@H](C)NN=C(C)c1c[nH]cn1 853330295 583219136 /nfs/dbraw/zinc/21/91/36/583219136.db2.gz XMMDEXARDTYXPR-SSDOTTSWSA-N 0 0 196.254 0.758 20 30 ACEDRN CC(Cn1cncn1)=NNC1CC1 853333663 583219141 /nfs/dbraw/zinc/21/91/41/583219141.db2.gz PNQZDWNFSLXVRK-UHFFFAOYSA-N 0 0 179.227 0.406 20 30 ACEDRN CC(CC(C)(C)C#N)=NOCC(N)=O 853327789 583219172 /nfs/dbraw/zinc/21/91/72/583219172.db2.gz YTNUUJMHCNESNU-UHFFFAOYSA-N 0 0 197.238 0.804 20 30 ACEDRN C(=NNC1CC1)c1cnc2n1CCC2 853333380 583219211 /nfs/dbraw/zinc/21/92/11/583219211.db2.gz JYRZVRSKHNFKIU-UHFFFAOYSA-N 0 0 190.250 0.915 20 30 ACEDRN C#CC1CCC(=NOCC(N)=O)CC1 853328469 583219262 /nfs/dbraw/zinc/21/92/62/583219262.db2.gz RVTQYICMMDMGJG-UHFFFAOYSA-N 0 0 194.234 0.668 20 30 ACEDRN CC[C@@H]1COCC1=NN[C@H]1CCOC1 853341747 583219272 /nfs/dbraw/zinc/21/92/72/583219272.db2.gz VUEDPVLTJWGAFC-BDAKNGLRSA-N 0 0 198.266 0.777 20 30 ACEDRN CO[C@H](C=NN1CN=NC1=O)C1CC1 853327248 583219522 /nfs/dbraw/zinc/21/95/22/583219522.db2.gz GAVLYFMFEUUEJO-SSDOTTSWSA-N 0 0 196.210 0.243 20 30 ACEDRN CC(C)n1ccnc1C=NNCCO 853351568 583219525 /nfs/dbraw/zinc/21/95/25/583219525.db2.gz LYLDUNHJHDWIQA-UHFFFAOYSA-N 0 0 196.254 0.380 20 30 ACEDRN CC[C@@H]1COCC1=NN[C@@H]1CCOC1 853341750 583219568 /nfs/dbraw/zinc/21/95/68/583219568.db2.gz VUEDPVLTJWGAFC-RKDXNWHRSA-N 0 0 198.266 0.777 20 30 ACEDRN COC[C@H](C)NN=C(C)c1c[nH]cn1 853330296 583219575 /nfs/dbraw/zinc/21/95/75/583219575.db2.gz XMMDEXARDTYXPR-ZETCQYMHSA-N 0 0 196.254 0.758 20 30 ACEDRN CC[C@H]1COCC1=NN[C@H]1CCOC1 853341749 583219617 /nfs/dbraw/zinc/21/96/17/583219617.db2.gz VUEDPVLTJWGAFC-IUCAKERBSA-N 0 0 198.266 0.777 20 30 ACEDRN CC(Cn1cncn1)=NNCC(C)C 853327146 583219625 /nfs/dbraw/zinc/21/96/25/583219625.db2.gz BXUCVKASZRJJSX-UHFFFAOYSA-N 0 0 195.270 0.900 20 30 ACEDRN C#CCCNc1c(C#N)cnn1C 853331378 583219676 /nfs/dbraw/zinc/21/96/76/583219676.db2.gz QLTWWEHAVKTTRQ-UHFFFAOYSA-N 0 0 174.207 0.727 20 30 ACEDRN Cc1ncc(C=NNC2CC2)n1C 853333451 583219741 /nfs/dbraw/zinc/21/97/41/583219741.db2.gz LRSOOQJBMBXGTM-UHFFFAOYSA-N 0 0 178.239 0.814 20 30 ACEDRN CC(=NN[C@@H]1CCOC1)c1c[nH]cn1 853341770 583219764 /nfs/dbraw/zinc/21/97/64/583219764.db2.gz WIMKPHVEOSWXEC-MRVPVSSYSA-N 0 0 194.238 0.512 20 30 ACEDRN COCCCNN=C(C)c1c[nH]cn1 853340486 583219775 /nfs/dbraw/zinc/21/97/75/583219775.db2.gz ZPTUIMDRXNHGFI-UHFFFAOYSA-N 0 0 196.254 0.760 20 30 ACEDRN C#CCON=Cc1cnc2n1CCC2 853347572 583219949 /nfs/dbraw/zinc/21/99/49/583219949.db2.gz MOIVPVAABHTTFA-UHFFFAOYSA-N 0 0 189.218 0.813 20 30 ACEDRN C#CCON=Cc1cnc(C)n1C 853347499 583219956 /nfs/dbraw/zinc/21/99/56/583219956.db2.gz LEDHZECOKKKUHO-UHFFFAOYSA-N 0 0 177.207 0.712 20 30 ACEDRN C#CCON=C(C)Cn1cncn1 853347807 583219998 /nfs/dbraw/zinc/21/99/98/583219998.db2.gz QUHGMYSSWAFOJT-UHFFFAOYSA-N 0 0 178.195 0.304 20 30 ACEDRN C=CCNN=C(C)c1c[nH]cn1 853344501 583220002 /nfs/dbraw/zinc/22/00/02/583220002.db2.gz NOWQIKQYJCHBHC-UHFFFAOYSA-N 0 0 164.212 0.909 20 30 ACEDRN CC[C@H]1COCC1N=Nc1nc[nH]n1 853345519 583220131 /nfs/dbraw/zinc/22/01/31/583220131.db2.gz BNBLWQGEZPZPGS-LURJTMIESA-N 0 0 195.226 0.629 20 30 ACEDRN COCCN(C)N=C(C)c1c[nH]cn1 853343899 583220392 /nfs/dbraw/zinc/22/03/92/583220392.db2.gz XAWSNOHJIIERNR-UHFFFAOYSA-N 0 0 196.254 0.712 20 30 ACEDRN CC[C@@H](O)CNN=C(C)c1c[nH]cn1 853347298 583220229 /nfs/dbraw/zinc/22/02/29/583220229.db2.gz UGRXJPRHJKVZOE-MRVPVSSYSA-N 0 0 196.254 0.494 20 30 ACEDRN C=CCNN=Cc1cnc2n1CCC2 853344536 583220299 /nfs/dbraw/zinc/22/02/99/583220299.db2.gz OQUJBWMEIOLVTH-UHFFFAOYSA-N 0 0 190.250 0.939 20 30 ACEDRN C=CCNN=Cc1cnc(C)n1C 853344322 583220477 /nfs/dbraw/zinc/22/04/77/583220477.db2.gz KXZYODCLJFHPPM-UHFFFAOYSA-N 0 0 178.239 0.838 20 30 ACEDRN CC[C@@H]1COCC1N=Nc1nc[nH]n1 853345520 583220681 /nfs/dbraw/zinc/22/06/81/583220681.db2.gz BNBLWQGEZPZPGS-ZCFIWIBFSA-N 0 0 195.226 0.629 20 30 ACEDRN CC[C@H]1COCC1=NNC[C@H](C)O 853351092 583220901 /nfs/dbraw/zinc/22/09/01/583220901.db2.gz UZBJRGGZPKLAFU-YUMQZZPRSA-N 0 0 186.255 0.369 20 30 ACEDRN C#CCNN=Cc1cnc(C)n1C 853354546 583220950 /nfs/dbraw/zinc/22/09/50/583220950.db2.gz NGTCNPNBBSZLFT-UHFFFAOYSA-N 0 0 176.223 0.285 20 30 ACEDRN Cc1ncc(C=Nn2ccnn2)n1C 853355201 583221004 /nfs/dbraw/zinc/22/10/04/583221004.db2.gz JWSUKTVQDZZWMZ-UHFFFAOYSA-N 0 0 190.210 0.202 20 30 ACEDRN CC[C@H]1COCC1=NNC[C@@H](C)O 853351091 583221011 /nfs/dbraw/zinc/22/10/11/583221011.db2.gz UZBJRGGZPKLAFU-SFYZADRCSA-N 0 0 186.255 0.369 20 30 ACEDRN Cc1nc(C=Nn2ccnn2)[nH]c1C 853355018 583221021 /nfs/dbraw/zinc/22/10/21/583221021.db2.gz DGVFICGYVPSLAY-UHFFFAOYSA-N 0 0 190.210 0.500 20 30 ACEDRN CC[C@@H]1COCC1=NNC[C@@H](C)O 853351089 583221030 /nfs/dbraw/zinc/22/10/30/583221030.db2.gz UZBJRGGZPKLAFU-HTQZYQBOSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NNC[C@H](C)O)c1c[nH]cn1 853351254 583221094 /nfs/dbraw/zinc/22/10/94/583221094.db2.gz ZDPDLKNEKATDQQ-LURJTMIESA-N 0 0 182.227 0.104 20 30 ACEDRN OCCNN=Cc1ccc(CO)cc1 853351887 583221131 /nfs/dbraw/zinc/22/11/31/583221131.db2.gz YHEXFMQSVBMEHJ-UHFFFAOYSA-N 0 0 194.234 0.095 20 30 ACEDRN C#CCNN=Cc1cnc2n1CCC2 853354514 583221155 /nfs/dbraw/zinc/22/11/55/583221155.db2.gz MDMVHKWJDSJHDE-UHFFFAOYSA-N 0 0 188.234 0.386 20 30 ACEDRN COc1cncc(C=NNCCO)c1 853351833 583221174 /nfs/dbraw/zinc/22/11/74/583221174.db2.gz WLFQPDDWJPWAAE-UHFFFAOYSA-N 0 0 195.222 0.006 20 30 ACEDRN Cc1ncc(C=NNC[C@H](C)O)n1C 853351098 583221185 /nfs/dbraw/zinc/22/11/85/583221185.db2.gz VADICAUSHWGRAV-ZETCQYMHSA-N 0 0 196.254 0.033 20 30 ACEDRN CC[C@@H]1COCC1=NNC[C@H](C)O 853351090 583221196 /nfs/dbraw/zinc/22/11/96/583221196.db2.gz UZBJRGGZPKLAFU-JGVFFNPUSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1c[nH]cn1 853351255 583221212 /nfs/dbraw/zinc/22/12/12/583221212.db2.gz ZDPDLKNEKATDQQ-ZCFIWIBFSA-N 0 0 182.227 0.104 20 30 ACEDRN Cc1nc(C=NNC[C@H](C)O)[nH]c1C 853351172 583221284 /nfs/dbraw/zinc/22/12/84/583221284.db2.gz XPCYCCFECCNXRS-LURJTMIESA-N 0 0 196.254 0.331 20 30 ACEDRN C#CCNN=Cc1nc(C)c(C)[nH]1 853354672 583221287 /nfs/dbraw/zinc/22/12/87/583221287.db2.gz RPYNJTDDWRDXOI-UHFFFAOYSA-N 0 0 176.223 0.583 20 30 ACEDRN C#CCNN=Cc1ccnn1CCC 853354671 583221317 /nfs/dbraw/zinc/22/13/17/583221317.db2.gz RLQBOPINIRFJLV-UHFFFAOYSA-N 0 0 190.250 0.850 20 30 ACEDRN CO[C@H](C=Nn1ccnn1)C1CC1 853355315 583221323 /nfs/dbraw/zinc/22/13/23/583221323.db2.gz LBGDFYQHRLPUPK-MRVPVSSYSA-N 0 0 180.211 0.537 20 30 ACEDRN CO[C@@H](C=Nn1ccnn1)C1CC1 853355317 583221424 /nfs/dbraw/zinc/22/14/24/583221424.db2.gz LBGDFYQHRLPUPK-QMMMGPOBSA-N 0 0 180.211 0.537 20 30 ACEDRN C#CCNN=C(C)c1c[nH]cn1 853354957 583221461 /nfs/dbraw/zinc/22/14/61/583221461.db2.gz ZDOSTWQHHNWRSG-UHFFFAOYSA-N 0 0 162.196 0.357 20 30 ACEDRN CCCn1nccc1C=NNCCO 853351743 583221465 /nfs/dbraw/zinc/22/14/65/583221465.db2.gz SDWIUBJMPKIPTH-UHFFFAOYSA-N 0 0 196.254 0.209 20 30 ACEDRN C#CC1CCC(=NNCCO)CC1 853351287 583221556 /nfs/dbraw/zinc/22/15/56/583221556.db2.gz AHHBHJSZUOUPKU-UHFFFAOYSA-N 0 0 180.251 0.748 20 30 ACEDRN COC1(C(C)=NNCCO)CCC1 853351513 583221574 /nfs/dbraw/zinc/22/15/74/583221574.db2.gz KHYWTYLXUPDLQI-UHFFFAOYSA-N 0 0 186.255 0.513 20 30 ACEDRN Cc1nc(C=NNC[C@@H](C)O)[nH]c1C 853351173 583221579 /nfs/dbraw/zinc/22/15/79/583221579.db2.gz XPCYCCFECCNXRS-ZCFIWIBFSA-N 0 0 196.254 0.331 20 30 ACEDRN CC(CC(C)(C)C#N)=NNCCO 853351580 583221642 /nfs/dbraw/zinc/22/16/42/583221642.db2.gz MIZMHYSTSXASQQ-UHFFFAOYSA-N 0 0 183.255 0.884 20 30 ACEDRN Cc1ncc(C=NNC[C@@H](C)O)n1C 853351097 583221667 /nfs/dbraw/zinc/22/16/67/583221667.db2.gz VADICAUSHWGRAV-SSDOTTSWSA-N 0 0 196.254 0.033 20 30 ACEDRN C#CCSCCN=c1nc[nH]n1C 853365972 583221920 /nfs/dbraw/zinc/22/19/20/583221920.db2.gz YATPECUCZNRJHH-UHFFFAOYSA-N 0 0 196.279 0.015 20 30 ACEDRN CCN(CCO)N=C(C)c1c[nH]cn1 853366884 583222412 /nfs/dbraw/zinc/22/24/12/583222412.db2.gz SQUNPOWQTUXJRA-UHFFFAOYSA-N 0 0 196.254 0.448 20 30 ACEDRN Cn1nncc1C=NOCC1CCC1 853440039 583224050 /nfs/dbraw/zinc/22/40/50/583224050.db2.gz XGXLXPCHZBWIDU-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C#CCOCCNc1cnc(F)cn1 853477328 583225080 /nfs/dbraw/zinc/22/50/80/583225080.db2.gz QXSWWFAQMDSHFN-UHFFFAOYSA-N 0 0 195.197 0.677 20 30 ACEDRN Cn1ncc(C=NOCC2CCC2)n1 853441404 583224765 /nfs/dbraw/zinc/22/47/65/583224765.db2.gz UFIXQIPQJBSXRL-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C#CCOCCNc1cc(F)ncn1 853476442 583225479 /nfs/dbraw/zinc/22/54/79/583225479.db2.gz BFVCZTVDBOEXDE-UHFFFAOYSA-N 0 0 195.197 0.677 20 30 ACEDRN C#CCOCCNc1ccc(C)nn1 853476913 583225570 /nfs/dbraw/zinc/22/55/70/583225570.db2.gz LDMNHCVRGVQACV-UHFFFAOYSA-N 0 0 191.234 0.847 20 30 ACEDRN C#CCCCCN=c1nc[nH]n1C 853445993 583225620 /nfs/dbraw/zinc/22/56/20/583225620.db2.gz YMKGDYXRKNAMQN-UHFFFAOYSA-N 0 0 178.239 0.452 20 30 ACEDRN Cn1ncc(C#N)c1NCCC#N 853547640 583225800 /nfs/dbraw/zinc/22/58/00/583225800.db2.gz WSELJVZLMSWLJV-UHFFFAOYSA-N 0 0 175.195 0.617 20 30 ACEDRN CCON(C)c1cc(C#N)cnn1 853510214 583225812 /nfs/dbraw/zinc/22/58/12/583225812.db2.gz JZTKJNMGEJQYKX-UHFFFAOYSA-N 0 0 178.195 0.736 20 30 ACEDRN C#C[C@H](C)N(C)c1cc(C#N)cnn1 853541033 583225860 /nfs/dbraw/zinc/22/58/60/583225860.db2.gz NHHSRXVRSNRLND-QMMMGPOBSA-N 0 0 186.218 0.806 20 30 ACEDRN CCN(Cn1cnnc1)[C@H](C)C#N 853580072 583225867 /nfs/dbraw/zinc/22/58/67/583225867.db2.gz LMBHEXUDOIZTPM-MRVPVSSYSA-N 0 0 179.227 0.470 20 30 ACEDRN C#CCN(C)c1ccc(C)nn1 853528448 583225894 /nfs/dbraw/zinc/22/58/94/583225894.db2.gz QZIHAAYTLMHKSW-UHFFFAOYSA-N 0 0 161.208 0.854 20 30 ACEDRN C#C[C@@H](C)N(C)c1ncnn1C 853540411 583225979 /nfs/dbraw/zinc/22/59/79/583225979.db2.gz KCLGNXFSPANNDQ-SSDOTTSWSA-N 0 0 164.212 0.273 20 30 ACEDRN C#CCN(C)c1cnccn1 853528460 583226051 /nfs/dbraw/zinc/22/60/51/583226051.db2.gz RUVBWZRZXWXDAN-UHFFFAOYSA-N 0 0 147.181 0.546 20 30 ACEDRN C[C@H](C#N)N(Cn1cnnc1)C1CC1 853547227 583226127 /nfs/dbraw/zinc/22/61/27/583226127.db2.gz LQHZUZCOEVUKSF-MRVPVSSYSA-N 0 0 191.238 0.612 20 30 ACEDRN N#CCCNc1cnc(F)cn1 853547959 583226147 /nfs/dbraw/zinc/22/61/47/583226147.db2.gz YPDWDFBRGUJWJF-UHFFFAOYSA-N 0 0 166.159 0.941 20 30 ACEDRN OCC#CCNc1cnc(F)cn1 853572070 583226164 /nfs/dbraw/zinc/22/61/64/583226164.db2.gz NYGJASVKMKAUHO-UHFFFAOYSA-N 0 0 181.170 0.023 20 30 ACEDRN CCN(Cn1cnnc1)[C@@H](C)C#N 853580073 583226192 /nfs/dbraw/zinc/22/61/92/583226192.db2.gz LMBHEXUDOIZTPM-QMMMGPOBSA-N 0 0 179.227 0.470 20 30 ACEDRN C#C[C@@H](C)N(C)c1cc(C#N)cnn1 853541032 583226196 /nfs/dbraw/zinc/22/61/96/583226196.db2.gz NHHSRXVRSNRLND-MRVPVSSYSA-N 0 0 186.218 0.806 20 30 ACEDRN CCN(CN1CCCC1=O)[C@@H](C)C#N 853579648 583226270 /nfs/dbraw/zinc/22/62/70/583226270.db2.gz UQLYMANRIDUCHO-VIFPVBQESA-N 0 0 195.266 0.800 20 30 ACEDRN N#CCCNc1cc(F)ncn1 853546452 583226284 /nfs/dbraw/zinc/22/62/84/583226284.db2.gz NCQFVAKAYWXEEW-UHFFFAOYSA-N 0 0 166.159 0.941 20 30 ACEDRN C#C[C@H](C)N(C)Cn1nc(C)oc1=O 853508581 583226304 /nfs/dbraw/zinc/22/63/04/583226304.db2.gz JHLGUTUCXHRQSX-ZETCQYMHSA-N 0 0 195.222 0.056 20 30 ACEDRN C=CCN(C)Cn1nc(C)oc1=O 853507080 583226325 /nfs/dbraw/zinc/22/63/25/583226325.db2.gz KGVIKKSGVYDQPW-UHFFFAOYSA-N 0 0 183.211 0.220 20 30 ACEDRN C#C[C@@H](C)N(C)Cn1nc(C)oc1=O 853508579 583226404 /nfs/dbraw/zinc/22/64/04/583226404.db2.gz JHLGUTUCXHRQSX-SSDOTTSWSA-N 0 0 195.222 0.056 20 30 ACEDRN C#CCN(C)c1ncc(C)cn1 853528518 583226462 /nfs/dbraw/zinc/22/64/62/583226462.db2.gz UBZGCPXSCNPPBC-UHFFFAOYSA-N 0 0 161.208 0.854 20 30 ACEDRN C=C(C)CN(C)Cn1nc(C)oc1=O 853505663 583226517 /nfs/dbraw/zinc/22/65/17/583226517.db2.gz NRDCTLWQKCIUHR-UHFFFAOYSA-N 0 0 197.238 0.610 20 30 ACEDRN C#CCN(C)c1cnc(F)cn1 853528967 583226611 /nfs/dbraw/zinc/22/66/11/583226611.db2.gz ZGZBYSMKAPLCQD-UHFFFAOYSA-N 0 0 165.171 0.685 20 30 ACEDRN C[C@@H](C#N)N(Cn1cnnc1)C1CC1 853547231 583226671 /nfs/dbraw/zinc/22/66/71/583226671.db2.gz LQHZUZCOEVUKSF-QMMMGPOBSA-N 0 0 191.238 0.612 20 30 ACEDRN CCN(CN1CCCC1=O)[C@H](C)C#N 853579646 583226673 /nfs/dbraw/zinc/22/66/73/583226673.db2.gz UQLYMANRIDUCHO-SECBINFHSA-N 0 0 195.266 0.800 20 30 ACEDRN C#C[C@H](C)N(C)c1ncnn1C 853540413 583226677 /nfs/dbraw/zinc/22/66/77/583226677.db2.gz KCLGNXFSPANNDQ-ZETCQYMHSA-N 0 0 164.212 0.273 20 30 ACEDRN C#CC[C@@H](CO)Nc1cnc(F)cn1 853639453 583226769 /nfs/dbraw/zinc/22/67/69/583226769.db2.gz MMDCSQFXUQHOJN-ZETCQYMHSA-N 0 0 195.197 0.412 20 30 ACEDRN C#CC[C@H](CO)Nc1cnc(F)cn1 853639452 583227001 /nfs/dbraw/zinc/22/70/01/583227001.db2.gz MMDCSQFXUQHOJN-SSDOTTSWSA-N 0 0 195.197 0.412 20 30 ACEDRN C#CCOCCn1ccccc1=O 853635847 583227040 /nfs/dbraw/zinc/22/70/40/583227040.db2.gz KNOVKYDPYXMSPW-UHFFFAOYSA-N 0 0 177.203 0.498 20 30 ACEDRN N#Cc1ccc(N2CC3(CC3)C2)nn1 853651471 583227080 /nfs/dbraw/zinc/22/70/80/583227080.db2.gz DKVQMOFONXLYAF-UHFFFAOYSA-N 0 0 186.218 0.948 20 30 ACEDRN N#Cc1cnnc(N2CC3(CC3)C2)c1 853651650 583227126 /nfs/dbraw/zinc/22/71/26/583227126.db2.gz JVORQKWKNFYKKT-UHFFFAOYSA-N 0 0 186.218 0.948 20 30 ACEDRN N#Cc1cc(N2CC3(CC3)C2)ncn1 853651724 583227400 /nfs/dbraw/zinc/22/74/00/583227400.db2.gz NAEKXSRMZUQZSF-UHFFFAOYSA-N 0 0 186.218 0.948 20 30 ACEDRN C#CCOCCSCCO 853651655 583227500 /nfs/dbraw/zinc/22/75/00/583227500.db2.gz KAPJCXKIQAXYFL-UHFFFAOYSA-N 0 0 160.238 0.362 20 30 ACEDRN N#CC1CN(c2cnc(F)cn2)C1 853645675 583227514 /nfs/dbraw/zinc/22/75/14/583227514.db2.gz JFBYELCQTGISHK-UHFFFAOYSA-N 0 0 178.170 0.575 20 30 ACEDRN N#CC1CN(c2cc(F)ncn2)C1 853646564 583227607 /nfs/dbraw/zinc/22/76/07/583227607.db2.gz XHQBKTLLJXWOAP-UHFFFAOYSA-N 0 0 178.170 0.575 20 30 ACEDRN C#CCOCCON=C(N)CC1CC1 853672209 583228121 /nfs/dbraw/zinc/22/81/21/583228121.db2.gz AOMYBBDIVBJACM-UHFFFAOYSA-N 0 0 196.250 0.935 20 30 ACEDRN C#CCOCCONC(=O)C(C)(C)C 853663785 583228181 /nfs/dbraw/zinc/22/81/81/583228181.db2.gz BRPQFPKEAFGIQV-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C#CCOCCn1cccc(C)c1=O 853665076 583228156 /nfs/dbraw/zinc/22/81/56/583228156.db2.gz XKMIYZBRHQMVBG-UHFFFAOYSA-N 0 0 191.230 0.807 20 30 ACEDRN C#CCOCCn1cc(C)cn1 853671000 583228169 /nfs/dbraw/zinc/22/81/69/583228169.db2.gz XVAVWVTXXOUGAT-UHFFFAOYSA-N 0 0 164.208 0.841 20 30 ACEDRN C=C(Cl)CN(C)S(C)(=O)=O 853665398 583228461 /nfs/dbraw/zinc/22/84/61/583228461.db2.gz JVULAQYMBJVGIJ-UHFFFAOYSA-N 0 0 183.660 0.630 20 30 ACEDRN C#CCOCCn1ccc(C)cc1=O 853665558 583228547 /nfs/dbraw/zinc/22/85/47/583228547.db2.gz POBTUFIQPLABNS-UHFFFAOYSA-N 0 0 191.230 0.807 20 30 ACEDRN C#Cc1cccnc1N[C@H]1C[C@@H](O)C1 853675189 583228599 /nfs/dbraw/zinc/22/85/99/583228599.db2.gz OYZTZRYERXCAPM-AOOOYVTPSA-N 0 0 188.230 0.998 20 30 ACEDRN C#CCOCCON=C(N)CCC 853666498 583228672 /nfs/dbraw/zinc/22/86/72/583228672.db2.gz NJBJKRIFJGWKMB-UHFFFAOYSA-N 0 0 184.239 0.935 20 30 ACEDRN C#CCOCCn1ccc(C(C)=O)n1 853680955 583229038 /nfs/dbraw/zinc/22/90/38/583229038.db2.gz NUUVIHFETIVPDC-UHFFFAOYSA-N 0 0 192.218 0.736 20 30 ACEDRN C=CCCCCn1cc(C(N)=O)nn1 853679474 583229066 /nfs/dbraw/zinc/22/90/66/583229066.db2.gz ZEDKRMADRHHQKV-UHFFFAOYSA-N 0 0 194.238 0.733 20 30 ACEDRN C=C(Cl)CN1C(=O)[C@H]2C[C@H]2C1=O 853680309 583229069 /nfs/dbraw/zinc/22/90/69/583229069.db2.gz BWKZCDQIWIGYIP-OLQVQODUSA-N 0 0 185.610 0.744 20 30 ACEDRN C=C(C)CCn1cc(C(N)=O)nn1 853679120 583229100 /nfs/dbraw/zinc/22/91/00/583229100.db2.gz SXNASGBBKGMGNH-UHFFFAOYSA-N 0 0 180.211 0.343 20 30 ACEDRN C=CCCCn1cc(C(N)=O)nn1 853678810 583229110 /nfs/dbraw/zinc/22/91/10/583229110.db2.gz QGQIQVYEHNAXSX-UHFFFAOYSA-N 0 0 180.211 0.343 20 30 ACEDRN C#CCOCCn1cc(C)cnc1=O 853704763 583229260 /nfs/dbraw/zinc/22/92/60/583229260.db2.gz YZEKNHBMBCPWFJ-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN Cc1ncn(CCO[C@H](C)C#N)n1 853718517 583229263 /nfs/dbraw/zinc/22/92/63/583229263.db2.gz KJWKBAGRYKQCGU-SSDOTTSWSA-N 0 0 180.211 0.515 20 30 ACEDRN C#CC1CCN(c2ncnn2C)CC1 853709559 583229343 /nfs/dbraw/zinc/22/93/43/583229343.db2.gz QETDQPIEDIEUIA-UHFFFAOYSA-N 0 0 190.250 0.665 20 30 ACEDRN C#CCOCCONC(=O)C1CC1 853720982 583229504 /nfs/dbraw/zinc/22/95/04/583229504.db2.gz SFUTVBDZILYKHJ-UHFFFAOYSA-N 0 0 183.207 0.094 20 30 ACEDRN CCc1ncn(CCO[C@H](C)C#N)n1 853704589 583229528 /nfs/dbraw/zinc/22/95/28/583229528.db2.gz QRFPXNXMQAOVQD-MRVPVSSYSA-N 0 0 194.238 0.769 20 30 ACEDRN C=C(Cl)Cn1cnc(N)c(C)c1=O 853706066 583229569 /nfs/dbraw/zinc/22/95/69/583229569.db2.gz TYXKJZZPXHFTPC-UHFFFAOYSA-N 0 0 199.641 0.886 20 30 ACEDRN Cc1ncn(CCO[C@@H](C)C#N)n1 853718531 583229627 /nfs/dbraw/zinc/22/96/27/583229627.db2.gz KJWKBAGRYKQCGU-ZETCQYMHSA-N 0 0 180.211 0.515 20 30 ACEDRN C#CCOCCn1cnc(C)n1 853719130 583229649 /nfs/dbraw/zinc/22/96/49/583229649.db2.gz SRHQHJJGCIUBTQ-UHFFFAOYSA-N 0 0 165.196 0.236 20 30 ACEDRN C#CCCn1c(Cl)cncc1=O 853705447 583229747 /nfs/dbraw/zinc/22/97/47/583229747.db2.gz PUMCGLGMACUMHK-UHFFFAOYSA-N 0 0 182.610 0.920 20 30 ACEDRN C#CCCn1cnc(N)c(Cl)c1=O 853719406 583229777 /nfs/dbraw/zinc/22/97/77/583229777.db2.gz OBNONDNBVMUUTJ-UHFFFAOYSA-N 0 0 197.625 0.502 20 30 ACEDRN CCc1ncn(CCO[C@@H](C)C#N)n1 853704590 583229799 /nfs/dbraw/zinc/22/97/99/583229799.db2.gz QRFPXNXMQAOVQD-QMMMGPOBSA-N 0 0 194.238 0.769 20 30 ACEDRN C#CCCN(C(C)C)S(C)(=O)=O 853716399 583229832 /nfs/dbraw/zinc/22/98/32/583229832.db2.gz UHMKYTSWYYYJTC-UHFFFAOYSA-N 0 0 189.280 0.680 20 30 ACEDRN Cc1cn(CCO[C@H](C)C#N)nn1 853719190 583229850 /nfs/dbraw/zinc/22/98/50/583229850.db2.gz ULHMKEZCNJYJOY-MRVPVSSYSA-N 0 0 180.211 0.515 20 30 ACEDRN C#CCOCCn1cnc(CC)n1 853703938 583229883 /nfs/dbraw/zinc/22/98/83/583229883.db2.gz RJYWVEGKVWKHKR-UHFFFAOYSA-N 0 0 179.223 0.490 20 30 ACEDRN Cc1cn(CCO[C@@H](C)C#N)nn1 853719192 583229959 /nfs/dbraw/zinc/22/99/59/583229959.db2.gz ULHMKEZCNJYJOY-QMMMGPOBSA-N 0 0 180.211 0.515 20 30 ACEDRN CN1CC[C@@H](ON=CC2CC2)C1=O 853734752 583230249 /nfs/dbraw/zinc/23/02/49/583230249.db2.gz IRQLLYAZXCGVCS-MRVPVSSYSA-N 0 0 182.223 0.630 20 30 ACEDRN C#CCNC(=O)[C@@H](C)ON=CC1CC1 853735472 583230262 /nfs/dbraw/zinc/23/02/62/583230262.db2.gz VGUTXBVEHYXDQE-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN CC[C@H](ON=CC1CC1)C(N)=O 853735780 583230285 /nfs/dbraw/zinc/23/02/85/583230285.db2.gz ZTMCVAICABBOLE-ZETCQYMHSA-N 0 0 170.212 0.663 20 30 ACEDRN OCC1(CON=CC2CC2)COC1 853735224 583230292 /nfs/dbraw/zinc/23/02/92/583230292.db2.gz OTPRNGDBOPOHHQ-UHFFFAOYSA-N 0 0 185.223 0.408 20 30 ACEDRN CCN(C)C(=O)CON=CC1CC1 853734791 583230373 /nfs/dbraw/zinc/23/03/73/583230373.db2.gz JKWANRFJWXNWEX-UHFFFAOYSA-N 0 0 184.239 0.877 20 30 ACEDRN CN1CC[C@H](ON=CC2CC2)C1=O 853734753 583230381 /nfs/dbraw/zinc/23/03/81/583230381.db2.gz IRQLLYAZXCGVCS-QMMMGPOBSA-N 0 0 182.223 0.630 20 30 ACEDRN O=C(CON=CC1CC1)NCC1CC1 853734496 583230439 /nfs/dbraw/zinc/23/04/39/583230439.db2.gz DTLJWJDUBAJRCF-UHFFFAOYSA-N 0 0 196.250 0.925 20 30 ACEDRN C#CCNC(=O)[C@H](C)ON=CC1CC1 853735475 583230460 /nfs/dbraw/zinc/23/04/60/583230460.db2.gz VGUTXBVEHYXDQE-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN C#CCNC(=O)CON=CC1CC1 853735622 583230534 /nfs/dbraw/zinc/23/05/34/583230534.db2.gz WRKVVZLGPIPMBN-UHFFFAOYSA-N 0 0 180.207 0.148 20 30 ACEDRN C#CCOCCONC(=O)OCC 853727131 583230621 /nfs/dbraw/zinc/23/06/21/583230621.db2.gz PFLSQBJKTDFBEN-UHFFFAOYSA-N 0 0 187.195 0.314 20 30 ACEDRN C#CCOCCONC(=O)C1CCC1 853724118 583230628 /nfs/dbraw/zinc/23/06/28/583230628.db2.gz ZQTCDIUSVIGMAL-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN CC[C@@H](ON=CC1CC1)C(N)=O 853735778 583230665 /nfs/dbraw/zinc/23/06/65/583230665.db2.gz ZTMCVAICABBOLE-SSDOTTSWSA-N 0 0 170.212 0.663 20 30 ACEDRN CNC(=O)CON=CC1CC1 853736002 583230724 /nfs/dbraw/zinc/23/07/24/583230724.db2.gz IHWIQUDUUAAANF-UHFFFAOYSA-N 0 0 156.185 0.145 20 30 ACEDRN Cn1nncc1CON=CC1CC1 853736212 583231242 /nfs/dbraw/zinc/23/12/42/583231242.db2.gz QGHCKLHXQYVMQF-UHFFFAOYSA-N 0 0 180.211 0.728 20 30 ACEDRN C#CCOCCn1cc(C2CC2)nn1 853737902 583231402 /nfs/dbraw/zinc/23/14/02/583231402.db2.gz NBKQUXSGMHEEAC-UHFFFAOYSA-N 0 0 191.234 0.805 20 30 ACEDRN O=C(CON=CC1CC1)NC1CC1 853736498 583231425 /nfs/dbraw/zinc/23/14/25/583231425.db2.gz DBJGONAMRBIAEH-UHFFFAOYSA-N 0 0 182.223 0.677 20 30 ACEDRN Cn1nnc(CON=CC2CC2)n1 853736215 583231491 /nfs/dbraw/zinc/23/14/91/583231491.db2.gz QLWNXWXUXZIYAG-UHFFFAOYSA-N 0 0 181.199 0.123 20 30 ACEDRN CCNC(=O)CON=CC1CC1 853736778 583231620 /nfs/dbraw/zinc/23/16/20/583231620.db2.gz NXUOWHDCLMXENK-UHFFFAOYSA-N 0 0 170.212 0.535 20 30 ACEDRN CC(C)NC(=O)CON=CC1CC1 853736557 583231820 /nfs/dbraw/zinc/23/18/20/583231820.db2.gz GAZIVQDOMRMEMW-UHFFFAOYSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCCCNC(=O)NC[C@H](O)CC 853799939 583232217 /nfs/dbraw/zinc/23/22/17/583232217.db2.gz QPLIKERTZULNHF-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ncnn1C 853808291 583232540 /nfs/dbraw/zinc/23/25/40/583232540.db2.gz GLYYDZDSTUETTE-ZCFIWIBFSA-N 0 0 196.210 0.051 20 30 ACEDRN C#CCCCNC(=O)NC/C=C\CO 853798837 583232571 /nfs/dbraw/zinc/23/25/71/583232571.db2.gz INEZCIIULJGZCF-WAYWQWQTSA-N 0 0 196.250 0.248 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ncnn1C 853808290 583232584 /nfs/dbraw/zinc/23/25/84/583232584.db2.gz GLYYDZDSTUETTE-LURJTMIESA-N 0 0 196.210 0.051 20 30 ACEDRN C#CCCCNC(=O)NC/C=C/CO 853798836 583232639 /nfs/dbraw/zinc/23/26/39/583232639.db2.gz INEZCIIULJGZCF-AATRIKPKSA-N 0 0 196.250 0.248 20 30 ACEDRN C=C(C)CONC(=O)c1ncnn1C 853809658 583232661 /nfs/dbraw/zinc/23/26/61/583232661.db2.gz RCBCELPOGCQBJF-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C#CCCCNC(=O)N[C@H]1C[C@H](O)C1 853798140 583232704 /nfs/dbraw/zinc/23/27/04/583232704.db2.gz CENIXRXFOHNARS-KYZUINATSA-N 0 0 196.250 0.222 20 30 ACEDRN C#CCOCCOC(=O)[C@@H]1CCOC1 853894186 583233251 /nfs/dbraw/zinc/23/32/51/583233251.db2.gz VLRKMOHECOBKCJ-SECBINFHSA-N 0 0 198.218 0.216 20 30 ACEDRN C#CCOCCOC(=O)[C@@H]1CCCO1 853886012 583233086 /nfs/dbraw/zinc/23/30/86/583233086.db2.gz XQAYAKMJOFUSBT-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN C=C[C@H](CO)Nc1cnc(F)cn1 853967552 583233098 /nfs/dbraw/zinc/23/30/98/583233098.db2.gz SHYFFXZVLIHMHI-ZCFIWIBFSA-N 0 0 183.186 0.575 20 30 ACEDRN C#CCOCCOC(=O)c1cc[nH]n1 853890526 583233101 /nfs/dbraw/zinc/23/31/01/583233101.db2.gz KUJANUQHJZOHIF-UHFFFAOYSA-N 0 0 194.190 0.216 20 30 ACEDRN CC#CCOC(=O)c1nccnc1C 853936163 583233114 /nfs/dbraw/zinc/23/31/14/583233114.db2.gz MZUWHIOYUFVBAW-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN C#CCOCCOC(=O)c1ccc[nH]1 853888785 583233166 /nfs/dbraw/zinc/23/31/66/583233166.db2.gz ZXPLTCPFDNFUNN-UHFFFAOYSA-N 0 0 193.202 0.821 20 30 ACEDRN N#CCOC(=O)Cc1cscn1 853943164 583233192 /nfs/dbraw/zinc/23/31/92/583233192.db2.gz POLFAEYRWQYCHM-UHFFFAOYSA-N 0 0 182.204 0.752 20 30 ACEDRN C#CCOCCOC(=O)CCOC 853895462 583233230 /nfs/dbraw/zinc/23/32/30/583233230.db2.gz OGIJMGQGTRURMW-UHFFFAOYSA-N 0 0 186.207 0.216 20 30 ACEDRN C#CCCOC(=O)c1nccnc1C 853936227 583233244 /nfs/dbraw/zinc/23/32/44/583233244.db2.gz OESIAOWADSHBDA-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN N#CCCNC(=O)N1CC[C@H]2C[C@H]2C1 854028277 583233307 /nfs/dbraw/zinc/23/33/07/583233307.db2.gz VTURAXVSNHXHPY-IUCAKERBSA-N 0 0 193.250 0.951 20 30 ACEDRN C#Cc1cnc(NC[C@H](O)CC)nc1 853839347 583233329 /nfs/dbraw/zinc/23/33/29/583233329.db2.gz NPDDAWZWRGEGOZ-SECBINFHSA-N 0 0 191.234 0.641 20 30 ACEDRN N#CCCNC(=O)N1CC[C@@H]2C[C@@H]2C1 854028278 583233371 /nfs/dbraw/zinc/23/33/71/583233371.db2.gz VTURAXVSNHXHPY-RKDXNWHRSA-N 0 0 193.250 0.951 20 30 ACEDRN C#CCOCCOC(=O)C1(O)CCC1 853893548 583233476 /nfs/dbraw/zinc/23/34/76/583233476.db2.gz YZHSDOQDCUOCFL-UHFFFAOYSA-N 0 0 198.218 0.094 20 30 ACEDRN C#CCOCCOC(=O)C#CC1CC1 853921897 583233614 /nfs/dbraw/zinc/23/36/14/583233614.db2.gz QFWPIOTXWLSUIK-UHFFFAOYSA-N 0 0 192.214 0.593 20 30 ACEDRN C#Cc1cnc(N[C@H]2C[C@H](O)C2)nc1 853982950 583233625 /nfs/dbraw/zinc/23/36/25/583233625.db2.gz RNJLPYHNUWYCIR-KYZUINATSA-N 0 0 189.218 0.393 20 30 ACEDRN C#CCOCCOC(=O)[C@H]1CCCO1 853886011 583233642 /nfs/dbraw/zinc/23/36/42/583233642.db2.gz XQAYAKMJOFUSBT-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN C#CCOCCOC(=O)[C@H]1CCOC1 853894187 583233701 /nfs/dbraw/zinc/23/37/01/583233701.db2.gz VLRKMOHECOBKCJ-VIFPVBQESA-N 0 0 198.218 0.216 20 30 ACEDRN C#CCOCCOC(=O)c1cc[nH]c1 853902276 583233743 /nfs/dbraw/zinc/23/37/43/583233743.db2.gz GUGWAVCXSCGLPA-UHFFFAOYSA-N 0 0 193.202 0.821 20 30 ACEDRN C#Cc1cccnc1N[C@H]1C[C@H](O)C1 853982835 583233764 /nfs/dbraw/zinc/23/37/64/583233764.db2.gz OYZTZRYERXCAPM-MGCOHNPYSA-N 0 0 188.230 0.998 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)NCCC#N 854027106 583234039 /nfs/dbraw/zinc/23/40/39/583234039.db2.gz FKMYATRMIQLLEP-APPZFPTMSA-N 0 0 197.238 0.377 20 30 ACEDRN C=CCCNC(=O)NCCC#N 854025315 583234065 /nfs/dbraw/zinc/23/40/65/583234065.db2.gz MADCFMHQOFMQHX-UHFFFAOYSA-N 0 0 167.212 0.775 20 30 ACEDRN N#CCCNC(=O)N[C@@H]1C=CCC1 854024830 583234070 /nfs/dbraw/zinc/23/40/70/583234070.db2.gz BMSXCPNUKXYKTP-MRVPVSSYSA-N 0 0 179.223 0.918 20 30 ACEDRN N#CCCNC(=O)N[C@H]1C=CCC1 854024831 583234074 /nfs/dbraw/zinc/23/40/74/583234074.db2.gz BMSXCPNUKXYKTP-QMMMGPOBSA-N 0 0 179.223 0.918 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H]2C[C@@H]21 854420559 583236909 /nfs/dbraw/zinc/23/69/09/583236909.db2.gz OAFYWMQHXVTALY-VGMNWLOBSA-N 0 0 181.235 0.544 20 30 ACEDRN C=CCNC(=O)C#CC(C)C 854146284 583234476 /nfs/dbraw/zinc/23/44/76/583234476.db2.gz IUXGANNQISMJNO-UHFFFAOYSA-N 0 0 151.209 0.948 20 30 ACEDRN COCCCNC(=O)C#CC(C)C 854140505 583234500 /nfs/dbraw/zinc/23/45/00/583234500.db2.gz LGXKNUHXCCLZDP-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN COC[C@H](C)NC(=O)C#CC(C)C 854177730 583234533 /nfs/dbraw/zinc/23/45/33/583234533.db2.gz QKRGGSFJYRDUKD-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C=CCNC(=O)[C@H]1CC(C)=NO1 854146908 583234592 /nfs/dbraw/zinc/23/45/92/583234592.db2.gz LGTFSIKWUFDSPW-SSDOTTSWSA-N 0 0 168.196 0.453 20 30 ACEDRN C=C[C@H](CO)NC(=O)NOCCC 854203988 583234670 /nfs/dbraw/zinc/23/46/70/583234670.db2.gz UCFURYSUHOUHFA-SSDOTTSWSA-N 0 0 188.227 0.174 20 30 ACEDRN C=CCNC(=O)[C@@H]1CC(C)=NO1 854146909 583235012 /nfs/dbraw/zinc/23/50/12/583235012.db2.gz LGTFSIKWUFDSPW-ZETCQYMHSA-N 0 0 168.196 0.453 20 30 ACEDRN CC(C)C#CC(=O)NC1CC1 854161070 583235041 /nfs/dbraw/zinc/23/50/41/583235041.db2.gz LYKOYNGVOALWCE-UHFFFAOYSA-N 0 0 151.209 0.924 20 30 ACEDRN CC(C)C#CC(=O)N(C)CCCO 854338928 583235761 /nfs/dbraw/zinc/23/57/61/583235761.db2.gz BXPRUIVVWRRVIU-UHFFFAOYSA-N 0 0 183.251 0.487 20 30 ACEDRN CCC1(O)CN(C(=O)C#CC(C)C)C1 854380417 583235803 /nfs/dbraw/zinc/23/58/03/583235803.db2.gz JXDGWDQKIIYRRF-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)C#CC(=O)N1CCCOC1 854409519 583235958 /nfs/dbraw/zinc/23/59/58/583235958.db2.gz ITGOPRWNSZALQT-UHFFFAOYSA-N 0 0 181.235 0.852 20 30 ACEDRN CCC1(O)CN(C(=O)C#CC2CC2)C1 854380288 583235984 /nfs/dbraw/zinc/23/59/84/583235984.db2.gz FPUMIKIYAZJOCC-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCC1(C)C 854454969 583236602 /nfs/dbraw/zinc/23/66/02/583236602.db2.gz COQIQBFMLNKLSU-JGVFFNPUSA-N 0 0 183.251 0.838 20 30 ACEDRN CC(C)C#CC(=O)N(C)C1(CO)CC1 854436533 583236615 /nfs/dbraw/zinc/23/66/15/583236615.db2.gz DPOGPKBOAUFWAD-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCOCCC(=O)N1CCCCN1 854427531 583236719 /nfs/dbraw/zinc/23/67/19/583236719.db2.gz DUBQVEOYLCPENE-UHFFFAOYSA-N 0 0 196.250 0.153 20 30 ACEDRN O=C(C#CC1CC1)N1CCCCN1 854429593 583236732 /nfs/dbraw/zinc/23/67/32/583236732.db2.gz IHLMXQOGDDBQAT-UHFFFAOYSA-N 0 0 178.235 0.527 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CCCCN1 854429409 583236740 /nfs/dbraw/zinc/23/67/40/583236740.db2.gz WCARIYYNPUVPHL-SECBINFHSA-N 0 0 196.250 0.152 20 30 ACEDRN C#CCCCC(=O)N(C)C1(CO)CC1 854436141 583236919 /nfs/dbraw/zinc/23/69/19/583236919.db2.gz QWMYBHXFWMURIJ-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CCCCN1 854429410 583236963 /nfs/dbraw/zinc/23/69/63/583236963.db2.gz WCARIYYNPUVPHL-VIFPVBQESA-N 0 0 196.250 0.152 20 30 ACEDRN CC(C)C#CC(=O)N1CCCCN1 854430448 583236999 /nfs/dbraw/zinc/23/69/99/583236999.db2.gz TXVOXIJFBYJKHT-UHFFFAOYSA-N 0 0 180.251 0.773 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCC1(C)C 854454972 583237029 /nfs/dbraw/zinc/23/70/29/583237029.db2.gz COQIQBFMLNKLSU-YUMQZZPRSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC[C@H]2C[C@H]21 854421228 583237137 /nfs/dbraw/zinc/23/71/37/583237137.db2.gz QAJWDMRWRQZMMP-NGZCFLSTSA-N 0 0 195.262 0.934 20 30 ACEDRN C#C[C@H](NC(=O)[C@H](O)C=C)C(C)(C)C 854478591 583237156 /nfs/dbraw/zinc/23/71/56/583237156.db2.gz ADRRWKHMWYUWAG-BDAKNGLRSA-N 0 0 195.262 0.697 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CCC1(C)C 854454970 583237162 /nfs/dbraw/zinc/23/71/62/583237162.db2.gz COQIQBFMLNKLSU-SFYZADRCSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC[C@@H]2C[C@@H]21 854421231 583237180 /nfs/dbraw/zinc/23/71/80/583237180.db2.gz QAJWDMRWRQZMMP-YWVKMMECSA-N 0 0 195.262 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CCC1(C)C 854454967 583237225 /nfs/dbraw/zinc/23/72/25/583237225.db2.gz COQIQBFMLNKLSU-HTQZYQBOSA-N 0 0 183.251 0.838 20 30 ACEDRN CN(C(=O)C#CC1CC1)C1(CO)CC1 854436801 583237238 /nfs/dbraw/zinc/23/72/38/583237238.db2.gz LQDDASDTYCDLNS-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H]2C[C@H]21 854420560 583237241 /nfs/dbraw/zinc/23/72/41/583237241.db2.gz OAFYWMQHXVTALY-YIZRAAEISA-N 0 0 181.235 0.544 20 30 ACEDRN C#CCCCC(=O)N1CCCCN1 854428393 583237256 /nfs/dbraw/zinc/23/72/56/583237256.db2.gz TUYPVNBJMUFTGW-UHFFFAOYSA-N 0 0 180.251 0.917 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H](O)C=C)C(C)(C)C 854478594 583237285 /nfs/dbraw/zinc/23/72/85/583237285.db2.gz ADRRWKHMWYUWAG-RKDXNWHRSA-N 0 0 195.262 0.697 20 30 ACEDRN COCCCONC(=O)C#CC(C)C 854449505 583237290 /nfs/dbraw/zinc/23/72/90/583237290.db2.gz KDRZQMAPLIHOLU-UHFFFAOYSA-N 0 0 199.250 0.730 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](O)C=C)C(C)(C)C 854478593 583237324 /nfs/dbraw/zinc/23/73/24/583237324.db2.gz ADRRWKHMWYUWAG-IUCAKERBSA-N 0 0 195.262 0.697 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](O)C=C)C(C)(C)C 854478592 583237397 /nfs/dbraw/zinc/23/73/97/583237397.db2.gz ADRRWKHMWYUWAG-DTWKUNHWSA-N 0 0 195.262 0.697 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C(C)=C\C 854546139 583237663 /nfs/dbraw/zinc/23/76/63/583237663.db2.gz XWXWYQKGMMGNBW-BZJXQOFCSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C\SC 854545805 583237695 /nfs/dbraw/zinc/23/76/95/583237695.db2.gz QITZGSHKIGKVMD-RPSMYOMKSA-N 0 0 199.275 0.364 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C(\C)CC 854549690 583237722 /nfs/dbraw/zinc/23/77/22/583237722.db2.gz QOUCLFKDWWNGEP-TTZKWOQHSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@H](C#N)CC 854549724 583237786 /nfs/dbraw/zinc/23/77/86/583237786.db2.gz KEKADPRAISLGOC-DTWKUNHWSA-N 0 0 194.234 0.037 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C1=CCCC1 854545460 583237810 /nfs/dbraw/zinc/23/78/10/583237810.db2.gz JDJUJJDWTWUYBY-SNVBAGLBSA-N 0 0 193.246 0.597 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C\OCC 854543226 583237836 /nfs/dbraw/zinc/23/78/36/583237836.db2.gz YFJGDSQOQUCOOV-ATJFRQLMSA-N 0 0 197.234 0.037 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C(C)=C/C 854546142 583237865 /nfs/dbraw/zinc/23/78/65/583237865.db2.gz XWXWYQKGMMGNBW-WHXYTISESA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)c1cc[nH]c1 854545219 583237879 /nfs/dbraw/zinc/23/78/79/583237879.db2.gz CWFHFNMXDAAKLF-VIFPVBQESA-N 0 0 192.218 0.129 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C(/C)CC 854549691 583237888 /nfs/dbraw/zinc/23/78/88/583237888.db2.gz QOUCLFKDWWNGEP-UJICNMFASA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C\OCC 854543231 583237892 /nfs/dbraw/zinc/23/78/92/583237892.db2.gz YFJGDSQOQUCOOV-NMTCXDENSA-N 0 0 197.234 0.037 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H]1COC(=O)C1 854554390 583237913 /nfs/dbraw/zinc/23/79/13/583237913.db2.gz YOGXOVWYWHZULL-QMMMGPOBSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C(C)=C\C 854546141 583237955 /nfs/dbraw/zinc/23/79/55/583237955.db2.gz XWXWYQKGMMGNBW-RDOCRHDPSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C\SC 854545806 583237986 /nfs/dbraw/zinc/23/79/86/583237986.db2.gz QITZGSHKIGKVMD-SLGIHZDVSA-N 0 0 199.275 0.364 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C/OCC 854543234 583238000 /nfs/dbraw/zinc/23/80/00/583238000.db2.gz YFJGDSQOQUCOOV-XCODYQFDSA-N 0 0 197.234 0.037 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C#CC(C)C 854549975 583238030 /nfs/dbraw/zinc/23/80/30/583238030.db2.gz SIMYNFGYQXKHCS-SNVBAGLBSA-N 0 0 193.246 0.146 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C\CCC 854548826 583238040 /nfs/dbraw/zinc/23/80/40/583238040.db2.gz ZKBHQBXFNIXKJM-ZEBCKKTISA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@@H](C#N)CC 854549722 583238046 /nfs/dbraw/zinc/23/80/46/583238046.db2.gz KEKADPRAISLGOC-BDAKNGLRSA-N 0 0 194.234 0.037 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C/SC 854545803 583238050 /nfs/dbraw/zinc/23/80/50/583238050.db2.gz QITZGSHKIGKVMD-GJIOHYHPSA-N 0 0 199.275 0.364 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C(\C)CC 854549688 583238060 /nfs/dbraw/zinc/23/80/60/583238060.db2.gz QOUCLFKDWWNGEP-PCYYEKQGSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)[C@@H](C#N)CC 854549728 583238072 /nfs/dbraw/zinc/23/80/72/583238072.db2.gz KEKADPRAISLGOC-RKDXNWHRSA-N 0 0 194.234 0.037 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCCC=C 854546154 583238076 /nfs/dbraw/zinc/23/80/76/583238076.db2.gz YDRJWMGMBXWOPP-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)(C)C=C 854541714 583238123 /nfs/dbraw/zinc/23/81/23/583238123.db2.gz MLTKHZXYSJIYCJ-SECBINFHSA-N 0 0 195.262 0.699 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C(/C)CC 854549689 583238132 /nfs/dbraw/zinc/23/81/32/583238132.db2.gz QOUCLFKDWWNGEP-RNKPRXRFSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCCC=C 854546153 583238143 /nfs/dbraw/zinc/23/81/43/583238143.db2.gz YDRJWMGMBXWOPP-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN C=CCCCC(=O)N[C@@H]1COC(=O)C1 854555824 583238179 /nfs/dbraw/zinc/23/81/79/583238179.db2.gz DMJPUVXJZNRXFC-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)(C)C=C 854541716 583238182 /nfs/dbraw/zinc/23/81/82/583238182.db2.gz MLTKHZXYSJIYCJ-VIFPVBQESA-N 0 0 195.262 0.699 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCCF 854548369 583238186 /nfs/dbraw/zinc/23/81/86/583238186.db2.gz RXUKKAOSERXLRU-MRVPVSSYSA-N 0 0 187.214 0.237 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C/CCC 854548824 583238188 /nfs/dbraw/zinc/23/81/88/583238188.db2.gz ZKBHQBXFNIXKJM-PCGIRMHASA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C\CCC 854548823 583238190 /nfs/dbraw/zinc/23/81/90/583238190.db2.gz ZKBHQBXFNIXKJM-BJPMOSCESA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C(C)=C(C)C 854546001 583238208 /nfs/dbraw/zinc/23/82/08/583238208.db2.gz VJQYLTDYJZZFNH-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)[C@H](C#N)CC 854549726 583238214 /nfs/dbraw/zinc/23/82/14/583238214.db2.gz KEKADPRAISLGOC-IUCAKERBSA-N 0 0 194.234 0.037 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C/OCC 854543232 583238222 /nfs/dbraw/zinc/23/82/22/583238222.db2.gz YFJGDSQOQUCOOV-UCUJLANTSA-N 0 0 197.234 0.037 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C=C1CCC1 854546190 583238224 /nfs/dbraw/zinc/23/82/24/583238224.db2.gz YXOUUZFYUZHDOW-SNVBAGLBSA-N 0 0 193.246 0.597 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C/SC 854545804 583238248 /nfs/dbraw/zinc/23/82/48/583238248.db2.gz QITZGSHKIGKVMD-HQZHTGGTSA-N 0 0 199.275 0.364 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@@H]1COC(=O)C1 854554173 583238253 /nfs/dbraw/zinc/23/82/53/583238253.db2.gz GQMXWFSOWGNXFJ-ZETCQYMHSA-N 0 0 197.234 0.630 20 30 ACEDRN C#CC[C@H](CO)NC(=O)CCCC#N 854542848 583238255 /nfs/dbraw/zinc/23/82/55/583238255.db2.gz UWVTZVLYAQLNSX-SECBINFHSA-N 0 0 194.234 0.181 20 30 ACEDRN C#CC[C@H](CO)NC(=O)/C=C/CCC 854548825 583238265 /nfs/dbraw/zinc/23/82/65/583238265.db2.gz ZKBHQBXFNIXKJM-QEHWCHDUSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCCC#N 854542849 583238267 /nfs/dbraw/zinc/23/82/67/583238267.db2.gz UWVTZVLYAQLNSX-VIFPVBQESA-N 0 0 194.234 0.181 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C#CC(C)C 854549974 583238284 /nfs/dbraw/zinc/23/82/84/583238284.db2.gz SIMYNFGYQXKHCS-JTQLQIEISA-N 0 0 193.246 0.146 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C=C1CCC1 854546189 583238372 /nfs/dbraw/zinc/23/83/72/583238372.db2.gz YXOUUZFYUZHDOW-JTQLQIEISA-N 0 0 193.246 0.597 20 30 ACEDRN C#CC[C@H](CO)NC(=O)C(C)=C(C)C 854546002 583238390 /nfs/dbraw/zinc/23/83/90/583238390.db2.gz VJQYLTDYJZZFNH-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)C1=CCCC1 854545459 583238402 /nfs/dbraw/zinc/23/84/02/583238402.db2.gz JDJUJJDWTWUYBY-JTQLQIEISA-N 0 0 193.246 0.597 20 30 ACEDRN N#CCCCC(=O)N[C@@H]1COC(=O)C1 854554556 583238406 /nfs/dbraw/zinc/23/84/06/583238406.db2.gz JUZRXBXJFOJRBH-ZETCQYMHSA-N 0 0 196.206 0.112 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C(C)=C/C 854546140 583238421 /nfs/dbraw/zinc/23/84/21/583238421.db2.gz XWXWYQKGMMGNBW-QRJSTWQJSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)CCCF 854548370 583238464 /nfs/dbraw/zinc/23/84/64/583238464.db2.gz RXUKKAOSERXLRU-QMMMGPOBSA-N 0 0 187.214 0.237 20 30 ACEDRN C#CC[C@H](CO)NC(=O)c1cc[nH]c1 854545218 583238480 /nfs/dbraw/zinc/23/84/80/583238480.db2.gz CWFHFNMXDAAKLF-SECBINFHSA-N 0 0 192.218 0.129 20 30 ACEDRN CC#CCN(C)C(=O)Cc1ncc[nH]1 854670507 583238669 /nfs/dbraw/zinc/23/86/69/583238669.db2.gz JFECJFZKAOZSOO-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC2(CC2)C1 854685024 583238676 /nfs/dbraw/zinc/23/86/76/583238676.db2.gz BOXSDCUFSGYYDR-VIFPVBQESA-N 0 0 181.235 0.546 20 30 ACEDRN CCN(C(=O)C#CC(C)C)[C@@H](C)CO 854663645 583238730 /nfs/dbraw/zinc/23/87/30/583238730.db2.gz AWUPRIZEQACRBC-JTQLQIEISA-N 0 0 197.278 0.875 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC2(CC2)C1 854685023 583238837 /nfs/dbraw/zinc/23/88/37/583238837.db2.gz BOXSDCUFSGYYDR-SECBINFHSA-N 0 0 181.235 0.546 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H](CC)CO 854702135 583239218 /nfs/dbraw/zinc/23/92/18/583239218.db2.gz JKGSDWBVAYYAIG-KOLCDFICSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H](C)O 854699854 583239258 /nfs/dbraw/zinc/23/92/58/583239258.db2.gz HTWDLGDGFPOSSN-APPZFPTMSA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H](O)C(C)C 854704157 583239266 /nfs/dbraw/zinc/23/92/66/583239266.db2.gz MMPSNZWPZXNDLA-ONGXEEELSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H](CC)CO 854702136 583239274 /nfs/dbraw/zinc/23/92/74/583239274.db2.gz JKGSDWBVAYYAIG-MWLCHTKSSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H](C)O 854699856 583239347 /nfs/dbraw/zinc/23/93/47/583239347.db2.gz HTWDLGDGFPOSSN-IONNQARKSA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H](C)O 854699857 583239355 /nfs/dbraw/zinc/23/93/55/583239355.db2.gz HTWDLGDGFPOSSN-VXNVDRBHSA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H](O)C=C 854704522 583239366 /nfs/dbraw/zinc/23/93/66/583239366.db2.gz USRLPYJGBUZCOZ-WCBMZHEXSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H](CC)CO 854702137 583239370 /nfs/dbraw/zinc/23/93/70/583239370.db2.gz JKGSDWBVAYYAIG-ONGXEEELSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H](O)C(C)C 854704155 583239426 /nfs/dbraw/zinc/23/94/26/583239426.db2.gz MMPSNZWPZXNDLA-KOLCDFICSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)C=NOC 854704546 583239437 /nfs/dbraw/zinc/23/94/37/583239437.db2.gz VBJNUIUZKWADAP-SECBINFHSA-N 0 0 182.223 0.537 20 30 ACEDRN CC#CC(=O)N1CCCC[C@@H]1C(C)=O 854724671 583239476 /nfs/dbraw/zinc/23/94/76/583239476.db2.gz YIJUJAPTHVMISK-SNVBAGLBSA-N 0 0 193.246 0.980 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H](O)C=C 854704523 583239509 /nfs/dbraw/zinc/23/95/09/583239509.db2.gz USRLPYJGBUZCOZ-WPRPVWTQSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H](C)O 854699855 583239513 /nfs/dbraw/zinc/23/95/13/583239513.db2.gz HTWDLGDGFPOSSN-CBAPKCEASA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)C=NOC 854704547 583239569 /nfs/dbraw/zinc/23/95/69/583239569.db2.gz VBJNUIUZKWADAP-VIFPVBQESA-N 0 0 182.223 0.537 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H](O)C=C 854704520 583239645 /nfs/dbraw/zinc/23/96/45/583239645.db2.gz USRLPYJGBUZCOZ-PSASIEDQSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H](CC)CO 854702134 583239652 /nfs/dbraw/zinc/23/96/52/583239652.db2.gz JKGSDWBVAYYAIG-GXSJLCMTSA-N 0 0 197.278 0.923 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H](O)C=C 854704521 583239843 /nfs/dbraw/zinc/23/98/43/583239843.db2.gz USRLPYJGBUZCOZ-SCZZXKLOSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H](O)C(C)C 854704154 583239874 /nfs/dbraw/zinc/23/98/74/583239874.db2.gz MMPSNZWPZXNDLA-GXSJLCMTSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H](O)C(C)C 854704156 583239901 /nfs/dbraw/zinc/23/99/01/583239901.db2.gz MMPSNZWPZXNDLA-MWLCHTKSSA-N 0 0 197.278 0.921 20 30 ACEDRN CC(C)C#CC(=O)NOC(C)(C)CO 854754372 583240384 /nfs/dbraw/zinc/24/03/84/583240384.db2.gz MUUWZDVQQGJIKW-UHFFFAOYSA-N 0 0 199.250 0.465 20 30 ACEDRN CC[C@H](NC(=O)C#CC(C)C)[C@H](C)O 854830313 583242186 /nfs/dbraw/zinc/24/21/86/583242186.db2.gz VCVSBHLQTQBFTF-UWVGGRQHSA-N 0 0 197.278 0.921 20 30 ACEDRN CC[C@@H](NC(=O)C#CC(C)C)[C@@H](C)O 854830312 583242207 /nfs/dbraw/zinc/24/22/07/583242207.db2.gz VCVSBHLQTQBFTF-NXEZZACHSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCONC(=O)c1cn(CC)cn1 854851964 583242230 /nfs/dbraw/zinc/24/22/30/583242230.db2.gz IHYQNLGAXUIKOJ-UHFFFAOYSA-N 0 0 195.222 0.750 20 30 ACEDRN C=CCO[N-]C(=O)C1([NH+](C)C)CC1 854851874 583242233 /nfs/dbraw/zinc/24/22/33/583242233.db2.gz GRCQFKXKPWIOLP-UHFFFAOYSA-N 0 0 184.239 0.314 20 30 ACEDRN CC[C@@H](NC(=O)C#CC(C)C)[C@H](C)O 854830314 583242426 /nfs/dbraw/zinc/24/24/26/583242426.db2.gz VCVSBHLQTQBFTF-VHSXEESVSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCONC(=O)c1nnc(C)s1 854853090 583242465 /nfs/dbraw/zinc/24/24/65/583242465.db2.gz WUTSUMVEXRTMTB-UHFFFAOYSA-N 0 0 199.235 0.694 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@@H](O)[C@H]1C 854851436 583242509 /nfs/dbraw/zinc/24/25/09/583242509.db2.gz KIJVUQWZQGLHOO-NXEZZACHSA-N 0 0 195.262 0.628 20 30 ACEDRN N#Cc1ccc(C(=O)N2CCOC2)o1 854807809 583242552 /nfs/dbraw/zinc/24/25/52/583242552.db2.gz ITRZGATZNROCKE-UHFFFAOYSA-N 0 0 192.174 0.581 20 30 ACEDRN CC[C@H](NC(=O)C#CC(C)C)[C@@H](C)O 854830315 583242611 /nfs/dbraw/zinc/24/26/11/583242611.db2.gz VCVSBHLQTQBFTF-ZJUUUORDSA-N 0 0 197.278 0.921 20 30 ACEDRN C=CCONC(=O)CCCF 854852793 583242777 /nfs/dbraw/zinc/24/27/77/583242777.db2.gz SYJYGEYODSHLHN-UHFFFAOYSA-N 0 0 161.176 0.970 20 30 ACEDRN CC#CC(=O)NCCC1CSC1 854978412 583243316 /nfs/dbraw/zinc/24/33/16/583243316.db2.gz SBDPIZKXYQQLBP-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN C=CCONC(=O)C#CC(C)C 854853067 583243437 /nfs/dbraw/zinc/24/34/37/583243437.db2.gz VXLHCJYZHXBVMS-UHFFFAOYSA-N 0 0 167.208 0.880 20 30 ACEDRN C=CCCC(=O)N1CCN(OC)CC1 854860821 583243459 /nfs/dbraw/zinc/24/34/59/583243459.db2.gz OCNZQYXONXUPJS-UHFFFAOYSA-N 0 0 198.266 0.658 20 30 ACEDRN C#CCNC(=O)C[N@@H+](CCC)C1CC1 112734128 583243505 /nfs/dbraw/zinc/24/35/05/583243505.db2.gz OIXOLQSMLFJARH-UHFFFAOYSA-N 0 0 194.278 0.610 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H]1CCC[C@H]1O 854915889 583243890 /nfs/dbraw/zinc/24/38/90/583243890.db2.gz XCHQHTFGBPXMGQ-NXEZZACHSA-N 0 0 195.262 0.675 20 30 ACEDRN C=CCONC(=O)CCc1ccon1 854854296 583243905 /nfs/dbraw/zinc/24/39/05/583243905.db2.gz RRLNTFGOLXHIIS-UHFFFAOYSA-N 0 0 196.206 0.841 20 30 ACEDRN C=C(C)CONC(=O)c1ncc[nH]1 855026591 583244469 /nfs/dbraw/zinc/24/44/69/583244469.db2.gz JRBKFUUHHKCNOB-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C=C(CO)C(=O)N1C[C@@H]2CCCC[C@@H]21 855060543 583244526 /nfs/dbraw/zinc/24/45/26/583244526.db2.gz MAFVCVUNEOOYRG-UWVGGRQHSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)C1([NH+](C)C)CC1 855027130 583244574 /nfs/dbraw/zinc/24/45/74/583244574.db2.gz BRAOHMRVRWEQEZ-MRVPVSSYSA-N 0 0 198.266 0.703 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1ncc[nH]1 855026745 583244599 /nfs/dbraw/zinc/24/45/99/583244599.db2.gz OEDJPHHGJBGLDG-LURJTMIESA-N 0 0 181.195 0.646 20 30 ACEDRN CC(C)C#CC(=O)N(C)[C@H](C)CCO 855032817 583244676 /nfs/dbraw/zinc/24/46/76/583244676.db2.gz VQAMNAHHMLBJIK-SNVBAGLBSA-N 0 0 197.278 0.875 20 30 ACEDRN C=C(C)CO[N-]C(=O)C1([NH+](C)C)CC1 855026924 583245054 /nfs/dbraw/zinc/24/50/54/583245054.db2.gz UCYFKZISLRNBEV-UHFFFAOYSA-N 0 0 198.266 0.705 20 30 ACEDRN C=C[C@H](O)C(=O)N(OCC)C(C)C 855008508 583244794 /nfs/dbraw/zinc/24/47/94/583244794.db2.gz NOUQXCQJBPLWSA-QMMMGPOBSA-N 0 0 187.239 0.722 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H]1CC[C@H]1O 854986032 583244989 /nfs/dbraw/zinc/24/49/89/583244989.db2.gz DKQKKUWADFRQMV-RKDXNWHRSA-N 0 0 181.235 0.285 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)C1([NH+](C)C)CC1 855027131 583245027 /nfs/dbraw/zinc/24/50/27/583245027.db2.gz BRAOHMRVRWEQEZ-QMMMGPOBSA-N 0 0 198.266 0.703 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1ncc[nH]1 855026746 583245061 /nfs/dbraw/zinc/24/50/61/583245061.db2.gz OEDJPHHGJBGLDG-ZCFIWIBFSA-N 0 0 181.195 0.646 20 30 ACEDRN CC(C)C#CC(=O)N(C)[C@@H](C)CCO 855032816 583245237 /nfs/dbraw/zinc/24/52/37/583245237.db2.gz VQAMNAHHMLBJIK-JTQLQIEISA-N 0 0 197.278 0.875 20 30 ACEDRN C=C(CO)C(=O)NCCSC 855152111 583245506 /nfs/dbraw/zinc/24/55/06/583245506.db2.gz YFPIFAJLIFAFPC-UHFFFAOYSA-N 0 0 175.253 0.014 20 30 ACEDRN CON=CC(=O)N(C)Cc1c[nH]cn1 855135304 583245826 /nfs/dbraw/zinc/24/58/26/583245826.db2.gz HCWOXPGZZIELMJ-UHFFFAOYSA-N 0 0 196.210 0.000 20 30 ACEDRN CC#CC(=O)N(C)C1(COC)CC1 855338524 583245892 /nfs/dbraw/zinc/24/58/92/583245892.db2.gz JPALWVOEBYNYIO-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)NOC(C)(C)C(=O)OCC 855132806 583245908 /nfs/dbraw/zinc/24/59/08/583245908.db2.gz WZRZLOUVQQLOCW-UHFFFAOYSA-N 0 0 199.206 0.009 20 30 ACEDRN C=CCCNC(=O)C(=C)CO 855383131 583246706 /nfs/dbraw/zinc/24/67/06/583246706.db2.gz POZSXXLQNPEODW-UHFFFAOYSA-N 0 0 155.197 0.227 20 30 ACEDRN C=CCCNC(=O)CC1(O)CCC1 855380634 583246735 /nfs/dbraw/zinc/24/67/35/583246735.db2.gz FIHOIGFYOARXBL-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=CCCNC(=O)[C@H]1NC(=O)O[C@@H]1C 855383424 583246757 /nfs/dbraw/zinc/24/67/57/583246757.db2.gz VNQNOFUMGJWJCW-RQJHMYQMSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCCN1C=O 855380684 583246816 /nfs/dbraw/zinc/24/68/16/583246816.db2.gz HBSRISDDTXAVPM-VIFPVBQESA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(CO)C(=O)N(C)C1(COC)CC1 855339066 583247482 /nfs/dbraw/zinc/24/74/82/583247482.db2.gz YEAJDTHYFOBIHJ-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCCNC(=O)Cc1nonc1C 855380593 583246843 /nfs/dbraw/zinc/24/68/43/583246843.db2.gz CRDRFGPOBGJZFW-UHFFFAOYSA-N 0 0 195.222 0.613 20 30 ACEDRN C=CCCNC(=O)[C@H]1NC(=O)O[C@H]1C 855383421 583246882 /nfs/dbraw/zinc/24/68/82/583246882.db2.gz VNQNOFUMGJWJCW-BQBZGAKWSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCCNC(=O)C1(O)CCOCC1 855382932 583246890 /nfs/dbraw/zinc/24/68/90/583246890.db2.gz JIHMJBHMAKZCRM-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C#CCCn1nnc2ccccc2c1=O 113273140 583246906 /nfs/dbraw/zinc/24/69/06/583246906.db2.gz FRKJSNCZFGGVPI-UHFFFAOYSA-N 0 0 199.213 0.815 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CC(C)=NO1 855382757 583246915 /nfs/dbraw/zinc/24/69/15/583246915.db2.gz FXKLRWUYHVZRGR-QMMMGPOBSA-N 0 0 182.223 0.844 20 30 ACEDRN C=CCCNC(=O)CC1OCCO1 855383050 583246968 /nfs/dbraw/zinc/24/69/68/583246968.db2.gz MWVLFMMXVLSEKX-UHFFFAOYSA-N 0 0 185.223 0.442 20 30 ACEDRN C=CCCNC(=O)C[C@H]1CCC(=O)N1 855382386 583246986 /nfs/dbraw/zinc/24/69/86/583246986.db2.gz WADQSQVDQBJEHO-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCCC=C 855382947 583246990 /nfs/dbraw/zinc/24/69/90/583246990.db2.gz JXZWWIJAUONJHQ-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN C=CCCNC(=O)C1=COCC1 855382167 583247019 /nfs/dbraw/zinc/24/70/19/583247019.db2.gz PLCWTHUZKDBCTE-UHFFFAOYSA-N 0 0 167.208 0.983 20 30 ACEDRN C=CCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 855380955 583247145 /nfs/dbraw/zinc/24/71/45/583247145.db2.gz OGFUDWKSHGKLSB-RNFRBKRXSA-N 0 0 184.195 0.344 20 30 ACEDRN C=CCCNC(=O)c1[nH]nnc1C 855382954 583247192 /nfs/dbraw/zinc/24/71/92/583247192.db2.gz KFZOZUUWLIBXDV-UHFFFAOYSA-N 0 0 180.211 0.419 20 30 ACEDRN C=CCCNC(=O)[C@H](CC)CO 855383465 583247271 /nfs/dbraw/zinc/24/72/71/583247271.db2.gz WYZZYOZFRHHXIV-MRVPVSSYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCCNC(=O)c1[nH]c(=O)[nH]c1C 855380991 583247294 /nfs/dbraw/zinc/24/72/94/583247294.db2.gz PKEMTDGPRZODDJ-UHFFFAOYSA-N 0 0 195.222 0.730 20 30 ACEDRN C=CCCNC(=O)CC1OCCCO1 855383013 583247301 /nfs/dbraw/zinc/24/73/01/583247301.db2.gz LOUZPFVOBQVDHR-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCCN1C=O 855380683 583247308 /nfs/dbraw/zinc/24/73/08/583247308.db2.gz HBSRISDDTXAVPM-SECBINFHSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCNC(=O)Cc1ncc[nH]1 855383541 583247330 /nfs/dbraw/zinc/24/73/30/583247330.db2.gz YEWRMYKUUHGHPJ-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN C=CCCNC(=O)[C@@H]1NC(=O)O[C@@H]1C 855383423 583247340 /nfs/dbraw/zinc/24/73/40/583247340.db2.gz VNQNOFUMGJWJCW-RNFRBKRXSA-N 0 0 198.222 0.176 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCCC=C 855382946 583247351 /nfs/dbraw/zinc/24/73/51/583247351.db2.gz JXZWWIJAUONJHQ-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN C=CCCNC(=O)[C@@H]1NC(=O)O[C@H]1C 855383422 583247354 /nfs/dbraw/zinc/24/73/54/583247354.db2.gz VNQNOFUMGJWJCW-NKWVEPMBSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCCNC(=O)[C@H]1CC(C)=NO1 855382756 583247356 /nfs/dbraw/zinc/24/73/56/583247356.db2.gz FXKLRWUYHVZRGR-MRVPVSSYSA-N 0 0 182.223 0.844 20 30 ACEDRN C=CCCNC(=O)C[C@@H]1CCC(=O)N1 855382387 583247380 /nfs/dbraw/zinc/24/73/80/583247380.db2.gz WADQSQVDQBJEHO-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C#CCOCCC(=O)NCCC=C 855381640 583247402 /nfs/dbraw/zinc/24/74/02/583247402.db2.gz ANEIQSMCDXHTEK-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN C=CCCNC(=O)c1nonc1C 855381840 583247405 /nfs/dbraw/zinc/24/74/05/583247405.db2.gz GVKABWACGMJEJM-UHFFFAOYSA-N 0 0 181.195 0.684 20 30 ACEDRN C=CCCNC(=O)CNC(=O)OC 855381720 583247427 /nfs/dbraw/zinc/24/74/27/583247427.db2.gz CCVHYWAKAOMIJE-UHFFFAOYSA-N 0 0 186.211 0.035 20 30 ACEDRN C=CCCNC(=O)[C@@H](CC)CO 855383466 583247466 /nfs/dbraw/zinc/24/74/66/583247466.db2.gz WYZZYOZFRHHXIV-QMMMGPOBSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCCNC(=O)CCNC(=O)C=C 855382446 583247487 /nfs/dbraw/zinc/24/74/87/583247487.db2.gz XSWUQUDDMHULAX-UHFFFAOYSA-N 0 0 196.250 0.371 20 30 ACEDRN C#CCCCC(=O)NC/C=C/CO 855400759 583247688 /nfs/dbraw/zinc/24/76/88/583247688.db2.gz YYAAXZSWTGRKKC-AATRIKPKSA-N 0 0 181.235 0.455 20 30 ACEDRN CC(C)(C)C#CC(=O)NC/C=C\CO 855402356 583247707 /nfs/dbraw/zinc/24/77/07/583247707.db2.gz XZSGSXNXHBUBAX-PLNGDYQASA-N 0 0 195.262 0.701 20 30 ACEDRN C#CCC(C)(C)C(=O)NC/C=C\CO 855400059 583247721 /nfs/dbraw/zinc/24/77/21/583247721.db2.gz SGBSBEXJRNTVAA-WAYWQWQTSA-N 0 0 195.262 0.701 20 30 ACEDRN C#CCC(C)(C)C(=O)NC/C=C/CO 855400058 583247811 /nfs/dbraw/zinc/24/78/11/583247811.db2.gz SGBSBEXJRNTVAA-AATRIKPKSA-N 0 0 195.262 0.701 20 30 ACEDRN C#CCCCC(=O)NC/C=C\CO 855400760 583247905 /nfs/dbraw/zinc/24/79/05/583247905.db2.gz YYAAXZSWTGRKKC-WAYWQWQTSA-N 0 0 181.235 0.455 20 30 ACEDRN O=C(C#CC1CC1)NC/C=C\CO 855401550 583248024 /nfs/dbraw/zinc/24/80/24/583248024.db2.gz NKDUZVHSUYNKTM-UPHRSURJSA-N 0 0 179.219 0.065 20 30 ACEDRN CC(C)(C)C#CC(=O)NC/C=C/CO 855402357 583248070 /nfs/dbraw/zinc/24/80/70/583248070.db2.gz XZSGSXNXHBUBAX-SNAWJCMRSA-N 0 0 195.262 0.701 20 30 ACEDRN CC(C)C#CC(=O)NC/C=C/CO 855401965 583248076 /nfs/dbraw/zinc/24/80/76/583248076.db2.gz UCNXVEHUGKNHNP-ONEGZZNKSA-N 0 0 181.235 0.311 20 30 ACEDRN O=C(C#CC1CC1)NC/C=C/CO 855401549 583248192 /nfs/dbraw/zinc/24/81/92/583248192.db2.gz NKDUZVHSUYNKTM-OWOJBTEDSA-N 0 0 179.219 0.065 20 30 ACEDRN CC(C)C#CC(=O)NC/C=C\CO 855401964 583248203 /nfs/dbraw/zinc/24/82/03/583248203.db2.gz UCNXVEHUGKNHNP-ARJAWSKDSA-N 0 0 181.235 0.311 20 30 ACEDRN C#CCOCCC(=O)N[C@H]1C=CCC1 855426558 583250014 /nfs/dbraw/zinc/25/00/14/583250014.db2.gz FJQXHUHCIVSPDB-JTQLQIEISA-N 0 0 193.246 0.861 20 30 ACEDRN C#CCOCCC(=O)N[C@@H]1C=CCC1 855426560 583250339 /nfs/dbraw/zinc/25/03/39/583250339.db2.gz FJQXHUHCIVSPDB-SNVBAGLBSA-N 0 0 193.246 0.861 20 30 ACEDRN CON=CC(=O)N[C@H]1C=CCC1 855431775 583250676 /nfs/dbraw/zinc/25/06/76/583250676.db2.gz DMCMEZPWGFPJFA-ZETCQYMHSA-N 0 0 168.196 0.453 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@@H]1C=CCC1 855432787 583250791 /nfs/dbraw/zinc/25/07/91/583250791.db2.gz BDPIJXUSAAXSJZ-VHSXEESVSA-N 0 0 193.246 0.860 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C=CCC1 855432481 583250797 /nfs/dbraw/zinc/25/07/97/583250797.db2.gz KNODFCRISNETGY-HTQZYQBOSA-N 0 0 167.208 0.368 20 30 ACEDRN CC#CC(=O)N[C@@H]1C=CCC1 855431467 583250989 /nfs/dbraw/zinc/25/09/89/583250989.db2.gz BRSYPLWRLRQDQZ-MRVPVSSYSA-N 0 0 149.193 0.845 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1C=CCC1 855432484 583251001 /nfs/dbraw/zinc/25/10/01/583251001.db2.gz KNODFCRISNETGY-YUMQZZPRSA-N 0 0 167.208 0.368 20 30 ACEDRN CC#CC(=O)N[C@H]1C=CCC1 855431479 583251003 /nfs/dbraw/zinc/25/10/03/583251003.db2.gz BRSYPLWRLRQDQZ-QMMMGPOBSA-N 0 0 149.193 0.845 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1C=CCC1 855432482 583251022 /nfs/dbraw/zinc/25/10/22/583251022.db2.gz KNODFCRISNETGY-JGVFFNPUSA-N 0 0 167.208 0.368 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@@H]1C=CCC1 855432785 583251069 /nfs/dbraw/zinc/25/10/69/583251069.db2.gz BDPIJXUSAAXSJZ-NXEZZACHSA-N 0 0 193.246 0.860 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C=CCC1 855432483 583251238 /nfs/dbraw/zinc/25/12/38/583251238.db2.gz KNODFCRISNETGY-SFYZADRCSA-N 0 0 167.208 0.368 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H]1C=CCC1 855432788 583251317 /nfs/dbraw/zinc/25/13/17/583251317.db2.gz BDPIJXUSAAXSJZ-ZJUUUORDSA-N 0 0 193.246 0.860 20 30 ACEDRN CON=CC(=O)N[C@@H]1C=CCC1 855431774 583251361 /nfs/dbraw/zinc/25/13/61/583251361.db2.gz DMCMEZPWGFPJFA-SSDOTTSWSA-N 0 0 168.196 0.453 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H]1C=CCC1 855432786 583251369 /nfs/dbraw/zinc/25/13/69/583251369.db2.gz BDPIJXUSAAXSJZ-UWVGGRQHSA-N 0 0 193.246 0.860 20 30 ACEDRN C=CCCONC(=O)c1cnc(C)[nH]1 856032230 583253603 /nfs/dbraw/zinc/25/36/03/583253603.db2.gz KOYMKTDBKJLAAO-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H]1C=CCC1 855436315 583251570 /nfs/dbraw/zinc/25/15/70/583251570.db2.gz ZGAHPLJJUOOEKJ-PSASIEDQSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1C=CCC1 855436318 583251607 /nfs/dbraw/zinc/25/16/07/583251607.db2.gz ZGAHPLJJUOOEKJ-WPRPVWTQSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H]1C=CCC1 855436317 583251630 /nfs/dbraw/zinc/25/16/30/583251630.db2.gz ZGAHPLJJUOOEKJ-WCBMZHEXSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1C=CCC1 855436316 583251720 /nfs/dbraw/zinc/25/17/20/583251720.db2.gz ZGAHPLJJUOOEKJ-SCZZXKLOSA-N 0 0 181.235 0.758 20 30 ACEDRN CC#CC(=O)Nc1ccn(CC)n1 855561277 583252209 /nfs/dbraw/zinc/25/22/09/583252209.db2.gz RXROBBUOXGLXAB-UHFFFAOYSA-N 0 0 177.207 0.865 20 30 ACEDRN C=C(CO)C(=O)Nc1ccn(CC)n1 855561347 583252217 /nfs/dbraw/zinc/25/22/17/583252217.db2.gz VBTQKOQMDHTVPP-UHFFFAOYSA-N 0 0 195.222 0.390 20 30 ACEDRN CCn1ccc(NC(=O)C=NOC)n1 855560060 583252262 /nfs/dbraw/zinc/25/22/62/583252262.db2.gz IRQYUUMGRBHMPP-UHFFFAOYSA-N 0 0 196.210 0.474 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1[C@H](C)O 855869365 583252778 /nfs/dbraw/zinc/25/27/78/583252778.db2.gz MTWPNKTWIGJLON-DTWKUNHWSA-N 0 0 181.235 0.382 20 30 ACEDRN CC#CC(=O)NC[C@@H](CO)CC1CC1 855913964 583252804 /nfs/dbraw/zinc/25/28/04/583252804.db2.gz NUMZUIMJPVWUPA-JTQLQIEISA-N 0 0 195.262 0.535 20 30 ACEDRN C=CCCO[N-]C(=O)C1([NH+](C)C)CC1 856027550 583252809 /nfs/dbraw/zinc/25/28/09/583252809.db2.gz QLRGNZAQHQCLCT-UHFFFAOYSA-N 0 0 198.266 0.705 20 30 ACEDRN C=CCCONC(=O)c1n[nH]cc1C 856027143 583252873 /nfs/dbraw/zinc/25/28/73/583252873.db2.gz BCJAEPPXTRQVHM-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](CC)C1CC1 855859215 583252878 /nfs/dbraw/zinc/25/28/78/583252878.db2.gz YVHIMZNMMOTVSE-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN CC[C@H](NC(=O)C=NOC)C1CC1 855857075 583253063 /nfs/dbraw/zinc/25/30/63/583253063.db2.gz DQILWXJSLVJAFP-QMMMGPOBSA-N 0 0 184.239 0.923 20 30 ACEDRN CC#CC(=O)NC[C@H](CO)CC1CC1 855913965 583253068 /nfs/dbraw/zinc/25/30/68/583253068.db2.gz NUMZUIMJPVWUPA-SNVBAGLBSA-N 0 0 195.262 0.535 20 30 ACEDRN CC[C@@H](NC(=O)C=NOC)C1CC1 855857074 583253119 /nfs/dbraw/zinc/25/31/19/583253119.db2.gz DQILWXJSLVJAFP-MRVPVSSYSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CC(=O)NC[C@H](CO)CC1CC1 855918716 583253125 /nfs/dbraw/zinc/25/31/25/583253125.db2.gz ZUZFHUZQGZTKGM-SECBINFHSA-N 0 0 181.235 0.144 20 30 ACEDRN C#CC(=O)NC[C@@H](CO)CC1CC1 855918717 583253158 /nfs/dbraw/zinc/25/31/58/583253158.db2.gz ZUZFHUZQGZTKGM-VIFPVBQESA-N 0 0 181.235 0.144 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1[C@@H](C)O 855869366 583253167 /nfs/dbraw/zinc/25/31/67/583253167.db2.gz MTWPNKTWIGJLON-RKDXNWHRSA-N 0 0 181.235 0.382 20 30 ACEDRN C=C(CO)C(=O)N[C@H](CC)C1CC1 855859214 583253193 /nfs/dbraw/zinc/25/31/93/583253193.db2.gz YVHIMZNMMOTVSE-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCO[N-]C(=O)[C@H](C)[NH+](C)C 856032645 583253522 /nfs/dbraw/zinc/25/35/22/583253522.db2.gz PDMMSFSEQMOKDX-QMMMGPOBSA-N 0 0 186.255 0.560 20 30 ACEDRN C=CCCONC(=O)CC1(O)CCC1 856027738 583253542 /nfs/dbraw/zinc/25/35/42/583253542.db2.gz YLSRZGOEYQQHFS-UHFFFAOYSA-N 0 0 199.250 0.915 20 30 ACEDRN C=CCCONC(=O)[C@H]1CCC(=O)C1 856028164 583253551 /nfs/dbraw/zinc/25/35/51/583253551.db2.gz NAIWAKBAJXHWNS-QMMMGPOBSA-N 0 0 197.234 0.980 20 30 ACEDRN C=CCCONC(=O)c1c[nH]nc1C 856029705 583253569 /nfs/dbraw/zinc/25/35/69/583253569.db2.gz ACYNZLGLENMXBM-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=CCCONC(=O)c1nonc1C 856032031 583253578 /nfs/dbraw/zinc/25/35/78/583253578.db2.gz HZBAWFJNTXIUCS-UHFFFAOYSA-N 0 0 197.194 0.616 20 30 ACEDRN C=CCCONC(=O)c1cn(C)cn1 856032969 583253583 /nfs/dbraw/zinc/25/35/83/583253583.db2.gz ULVVAPXAHVBLMV-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=CCCONC(=O)CCOC 856031351 583253589 /nfs/dbraw/zinc/25/35/89/583253589.db2.gz MCXYNIWFIOQQBJ-UHFFFAOYSA-N 0 0 173.212 0.647 20 30 ACEDRN C=CCCONC(=O)CCC(C)=O 856028065 583253598 /nfs/dbraw/zinc/25/35/98/583253598.db2.gz LWKUPIPYYCFTMB-UHFFFAOYSA-N 0 0 185.223 0.980 20 30 ACEDRN CCc1c[nH]c(=O)c(C(=O)NO)c1 856847831 583258715 /nfs/dbraw/zinc/25/87/15/583258715.db2.gz VUGSSFUBUWXXDH-UHFFFAOYSA-N 0 0 182.179 0.469 20 30 ACEDRN C=CCCO[N-]C(=O)[C@@H]1CCC[N@H+]1C 856032364 583253693 /nfs/dbraw/zinc/25/36/93/583253693.db2.gz MXUVXDPFPVWKDJ-VIFPVBQESA-N 0 0 198.266 0.705 20 30 ACEDRN C=CCCONC(=O)c1ccon1 856030962 583253760 /nfs/dbraw/zinc/25/37/60/583253760.db2.gz YOZAAUGYRWCKPA-UHFFFAOYSA-N 0 0 182.179 0.912 20 30 ACEDRN C=CCCONC(=O)c1cnc[nH]1 856032372 583253981 /nfs/dbraw/zinc/25/39/81/583253981.db2.gz NBJRTAGGKQQBIH-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C=CCCONC(=O)c1cnsn1 856030794 583254010 /nfs/dbraw/zinc/25/40/10/583254010.db2.gz RESNUKVPKARTRF-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN C=CCCONC(=O)c1ccnn1C 856031157 583254026 /nfs/dbraw/zinc/25/40/26/583254026.db2.gz FSTRHZRMGVFRRV-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=CCCONC(=O)N(C)C 856032877 583254098 /nfs/dbraw/zinc/25/40/98/583254098.db2.gz VRBCMOKBLVQSIK-UHFFFAOYSA-N 0 0 158.201 0.765 20 30 ACEDRN C=CCCO[N-]C(=O)[C@H]1CCC[N@H+]1C 856032363 583254174 /nfs/dbraw/zinc/25/41/74/583254174.db2.gz MXUVXDPFPVWKDJ-SECBINFHSA-N 0 0 198.266 0.705 20 30 ACEDRN C=CCCONC(=O)c1cocn1 856031678 583254189 /nfs/dbraw/zinc/25/41/89/583254189.db2.gz ZPTVGTFRNVNCEP-UHFFFAOYSA-N 0 0 182.179 0.912 20 30 ACEDRN C=CCCONC(=O)c1cnns1 856030361 583254199 /nfs/dbraw/zinc/25/41/99/583254199.db2.gz DIEBDEPGFWLKCM-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN C=CCCONC(=O)c1cn[nH]c1 856030758 583254205 /nfs/dbraw/zinc/25/42/05/583254205.db2.gz PZDDYXIHRUPRLU-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C=CCCONC(=O)c1ccn[nH]1 856029831 583254207 /nfs/dbraw/zinc/25/42/07/583254207.db2.gz FSOJDVCFNBODDS-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C=CCCONC(=O)c1cc(C)n[nH]1 856030381 583254233 /nfs/dbraw/zinc/25/42/33/583254233.db2.gz DMGILSDPOUBQOA-UHFFFAOYSA-N 0 0 195.222 0.956 20 30 ACEDRN C=CCCO[N-]C(=O)C[NH+](C)C 856031418 583254253 /nfs/dbraw/zinc/25/42/53/583254253.db2.gz OYEVMWNTSIBPCS-UHFFFAOYSA-N 0 0 172.228 0.172 20 30 ACEDRN C=CCCONC(=O)C1=COCC1 856031054 583254288 /nfs/dbraw/zinc/25/42/88/583254288.db2.gz CUTLWXNXDYUMJW-UHFFFAOYSA-N 0 0 183.207 0.915 20 30 ACEDRN C=CCCONC(=O)c1cnn(C)c1 856029636 583254359 /nfs/dbraw/zinc/25/43/59/583254359.db2.gz XFGMTAZFTQXICJ-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C=CCCONC(=O)[C@@H]1CCC(=O)C1 856028163 583254385 /nfs/dbraw/zinc/25/43/85/583254385.db2.gz NAIWAKBAJXHWNS-MRVPVSSYSA-N 0 0 197.234 0.980 20 30 ACEDRN C=CCCONC(=O)c1csnn1 856030007 583254490 /nfs/dbraw/zinc/25/44/90/583254490.db2.gz MDLJCRCRFTVHIZ-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@H]2C[C@H]2C1 856065849 583254668 /nfs/dbraw/zinc/25/46/68/583254668.db2.gz PGWRLYIKTZPRSG-IUCAKERBSA-N 0 0 181.235 0.403 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@@H]2C[C@@H]2C1 856065850 583254720 /nfs/dbraw/zinc/25/47/20/583254720.db2.gz PGWRLYIKTZPRSG-RKDXNWHRSA-N 0 0 181.235 0.403 20 30 ACEDRN CON=CC(=O)N1CC[C@@H]2C[C@@H]2C1 856066665 583254743 /nfs/dbraw/zinc/25/47/43/583254743.db2.gz WTYFPALQESKFDX-HTQZYQBOSA-N 0 0 182.223 0.487 20 30 ACEDRN CON=CC(=O)N1CC[C@H]2C[C@H]2C1 856066668 583254840 /nfs/dbraw/zinc/25/48/40/583254840.db2.gz WTYFPALQESKFDX-YUMQZZPRSA-N 0 0 182.223 0.487 20 30 ACEDRN CON=CC(=O)N[C@@]1(C)CC1(C)C 856136428 583255122 /nfs/dbraw/zinc/25/51/22/583255122.db2.gz MPSALPXUYUFAEC-VIFPVBQESA-N 0 0 184.239 0.923 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)C#CC(C)C 856266282 583255188 /nfs/dbraw/zinc/25/51/88/583255188.db2.gz BXBSMRBWCITJBU-KOLCDFICSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CC(=O)N[C@@H]1C[C@]1(C)OC 856269580 583255291 /nfs/dbraw/zinc/25/52/91/583255291.db2.gz VTGSACZOSCVRCD-APPZFPTMSA-N 0 0 167.208 0.303 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1=CCCCO1 856274818 583255311 /nfs/dbraw/zinc/25/53/11/583255311.db2.gz AJDYQYMNINPLTP-MRVPVSSYSA-N 0 0 197.234 0.344 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)C#CC1CC1 856267965 583255335 /nfs/dbraw/zinc/25/53/35/583255335.db2.gz HYZDQYIEXSYHEN-KOLCDFICSA-N 0 0 193.246 0.693 20 30 ACEDRN C=C(CO)C(=O)N[C@]1(C)CC1(C)C 856137017 583255517 /nfs/dbraw/zinc/25/55/17/583255517.db2.gz QQXSLAYAVDPEIP-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCOCCNC(=O)/C=C\COC 856152800 583255566 /nfs/dbraw/zinc/25/55/66/583255566.db2.gz CVMUERDHJVCDBX-PLNGDYQASA-N 0 0 199.250 0.508 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H](C=C)CO 856275987 583255590 /nfs/dbraw/zinc/25/55/90/583255590.db2.gz KYJWOPIQGMVBJF-SECBINFHSA-N 0 0 195.262 0.699 20 30 ACEDRN CON=CC(=O)N[C@]1(C)CC1(C)C 856136426 583255593 /nfs/dbraw/zinc/25/55/93/583255593.db2.gz MPSALPXUYUFAEC-SECBINFHSA-N 0 0 184.239 0.923 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1[nH]ccc1C 856275999 583255594 /nfs/dbraw/zinc/25/55/94/583255594.db2.gz LXMXVTWTUUVASZ-MRVPVSSYSA-N 0 0 194.234 0.600 20 30 ACEDRN C=C(CO)C(=O)N[C@@]1(C)CC1(C)C 856137016 583255596 /nfs/dbraw/zinc/25/55/96/583255596.db2.gz QQXSLAYAVDPEIP-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CCC=CO1 856275687 583255610 /nfs/dbraw/zinc/25/56/10/583255610.db2.gz DDALAOVDXIHQOC-BDAKNGLRSA-N 0 0 197.234 0.342 20 30 ACEDRN C=CCOCCNC(=O)/C=C/COC 856152801 583255672 /nfs/dbraw/zinc/25/56/72/583255672.db2.gz CVMUERDHJVCDBX-SNAWJCMRSA-N 0 0 199.250 0.508 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1=COCCC1 856274824 583255674 /nfs/dbraw/zinc/25/56/74/583255674.db2.gz AOEWRIKAJFHLFF-SECBINFHSA-N 0 0 197.234 0.344 20 30 ACEDRN C=C[C@H](CO)NC(=O)C#CC1CC1 856275845 583255702 /nfs/dbraw/zinc/25/57/02/583255702.db2.gz IPAZGVWHDCCONM-SECBINFHSA-N 0 0 179.219 0.063 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(=O)C(C)(C)C 856274901 583255786 /nfs/dbraw/zinc/25/57/86/583255786.db2.gz HOIRVMRUKFBBRB-SSDOTTSWSA-N 0 0 199.250 0.265 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CCC=CO1 856275688 583255820 /nfs/dbraw/zinc/25/58/20/583255820.db2.gz DDALAOVDXIHQOC-RKDXNWHRSA-N 0 0 197.234 0.342 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1nccn1C 856282422 583256358 /nfs/dbraw/zinc/25/63/58/583256358.db2.gz XAQAJLDTYFYEBM-QMMMGPOBSA-N 0 0 191.234 0.621 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@H](C(=O)OC)C1 856367861 583256426 /nfs/dbraw/zinc/25/64/26/583256426.db2.gz SEEXIARZVHEGMW-ZKCHVHJHSA-N 0 0 195.218 0.078 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C/OCC 856276315 583256432 /nfs/dbraw/zinc/25/64/32/583256432.db2.gz ZAEFBHQNAIIGDL-HQZHTGGTSA-N 0 0 185.223 0.200 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(CC)COC1 856276255 583256568 /nfs/dbraw/zinc/25/65/68/583256568.db2.gz XZIIAGJQLPDHOK-MRVPVSSYSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CCC(=O)C1 856277152 583256576 /nfs/dbraw/zinc/25/65/76/583256576.db2.gz WAJFPGYBDWROBE-JGVFFNPUSA-N 0 0 197.234 0.019 20 30 ACEDRN C=C[C@H](CO)NC(=O)C#CC(C)(C)C 856276551 583256710 /nfs/dbraw/zinc/25/67/10/583256710.db2.gz PEZLNABECYIKIU-SECBINFHSA-N 0 0 195.262 0.699 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C(/C)COC 856276595 583256754 /nfs/dbraw/zinc/25/67/54/583256754.db2.gz QBDYSOSTNHSNOE-BZJXQOFCSA-N 0 0 199.250 0.242 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CCC(=O)C1 856277151 583256802 /nfs/dbraw/zinc/25/68/02/583256802.db2.gz WAJFPGYBDWROBE-HTQZYQBOSA-N 0 0 197.234 0.019 20 30 ACEDRN C=C(CO)C(=O)NOCC1CCC1 856352158 583256830 /nfs/dbraw/zinc/25/68/30/583256830.db2.gz YZNOBCDWMIZXCC-UHFFFAOYSA-N 0 0 185.223 0.383 20 30 ACEDRN CC#CC(=O)NOCC1CCC1 856350724 583256847 /nfs/dbraw/zinc/25/68/47/583256847.db2.gz PDYARUJIHBAYPT-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C\OCC 856276317 583256884 /nfs/dbraw/zinc/25/68/84/583256884.db2.gz ZAEFBHQNAIIGDL-RPSMYOMKSA-N 0 0 185.223 0.200 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C(\C)COC 856276596 583256898 /nfs/dbraw/zinc/25/68/98/583256898.db2.gz QBDYSOSTNHSNOE-WHXYTISESA-N 0 0 199.250 0.242 20 30 ACEDRN O=C(NO)C1CC2(CC2)C1 856846642 583258531 /nfs/dbraw/zinc/25/85/31/583258531.db2.gz BUUFEHWOHNNNHF-UHFFFAOYSA-N 0 0 141.170 0.682 20 30 ACEDRN C[C@H](O)CCNC(=O)C#CC1CC1 856369603 583256976 /nfs/dbraw/zinc/25/69/76/583256976.db2.gz MEKWDYGGBYIXNS-QMMMGPOBSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1nccn1C 856282421 583256994 /nfs/dbraw/zinc/25/69/94/583256994.db2.gz XAQAJLDTYFYEBM-MRVPVSSYSA-N 0 0 191.234 0.621 20 30 ACEDRN CC#CC(=O)NCCOCCF 856472988 583257375 /nfs/dbraw/zinc/25/73/75/583257375.db2.gz JFAKFYQRDQISFK-UHFFFAOYSA-N 0 0 173.187 0.112 20 30 ACEDRN C#CCCCC(=O)N[C@H]1C[C@H](O)C1 856395612 583257394 /nfs/dbraw/zinc/25/73/94/583257394.db2.gz UZQRYMNLQYJSAH-KYZUINATSA-N 0 0 181.235 0.429 20 30 ACEDRN CC(C)(C)C#CC(=O)N[C@H]1C[C@H](O)C1 856393429 583257552 /nfs/dbraw/zinc/25/75/52/583257552.db2.gz QWCBPWAWVFHGNT-KYZUINATSA-N 0 0 195.262 0.675 20 30 ACEDRN O=C(C#CC1CC1)NCCOCCF 856471452 583257819 /nfs/dbraw/zinc/25/78/19/583257819.db2.gz MLMJZPAOAHBYHE-UHFFFAOYSA-N 0 0 199.225 0.502 20 30 ACEDRN CC#CC(=O)NCc1ccnn1CC 856481051 583257867 /nfs/dbraw/zinc/25/78/67/583257867.db2.gz OBBSIVRGVIHWPC-UHFFFAOYSA-N 0 0 191.234 0.543 20 30 ACEDRN C#CCCCCC(=O)N[C@H]1C[C@H](O)C1 856394519 583258097 /nfs/dbraw/zinc/25/80/97/583258097.db2.gz GVNYGWSGCHNGDF-MGCOHNPYSA-N 0 0 195.262 0.820 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1C[C@H](O)C1 856393303 583258213 /nfs/dbraw/zinc/25/82/13/583258213.db2.gz PPMGGYXIOKPRAN-KYZUINATSA-N 0 0 181.235 0.285 20 30 ACEDRN C=CCCCC(=O)N[C@H]1C[C@H](O)C1 856394070 583258218 /nfs/dbraw/zinc/25/82/18/583258218.db2.gz AYDWRPAYHYWQQU-KYZUINATSA-N 0 0 183.251 0.982 20 30 ACEDRN O=C(C#CC1CC1)N[C@H]1C[C@H](O)C1 856392884 583258233 /nfs/dbraw/zinc/25/82/33/583258233.db2.gz HESNKAQBQNTINH-KYZUINATSA-N 0 0 179.219 0.039 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H]1C[C@H](O)C1 856395771 583258251 /nfs/dbraw/zinc/25/82/51/583258251.db2.gz WRNZRWBDDAATBL-KYZUINATSA-N 0 0 195.262 0.675 20 30 ACEDRN O=C(CCCc1cccnc1)NO 856847943 583258575 /nfs/dbraw/zinc/25/85/75/583258575.db2.gz YVRFPWVVKPFKSL-UHFFFAOYSA-N 0 0 180.207 0.910 20 30 ACEDRN O=C(NO)c1ccc2c(c1)CCOC2 856847841 583258740 /nfs/dbraw/zinc/25/87/40/583258740.db2.gz WDAGFVROYFIPEY-UHFFFAOYSA-N 0 0 193.202 0.878 20 30 ACEDRN C#CCNC(=O)c1[nH]c(C)nc1C 856734952 583258858 /nfs/dbraw/zinc/25/88/58/583258858.db2.gz HNEHWILCGRAKMX-UHFFFAOYSA-N 0 0 177.207 0.390 20 30 ACEDRN CCOCCn1cc(C(=O)NO)cn1 856847354 583258861 /nfs/dbraw/zinc/25/88/61/583258861.db2.gz NXNKOZWJVUWGEO-UHFFFAOYSA-N 0 0 199.210 0.039 20 30 ACEDRN C#C[C@H](C)N(C)c1nccn(C)c1=O 856746667 583258917 /nfs/dbraw/zinc/25/89/17/583258917.db2.gz URFNGKYYWWQPTA-QMMMGPOBSA-N 0 0 191.234 0.238 20 30 ACEDRN O=C(Cn1cc(C2CC2)cn1)NO 856846942 583258956 /nfs/dbraw/zinc/25/89/56/583258956.db2.gz HIQIAVKKOQMWBC-UHFFFAOYSA-N 0 0 181.195 0.266 20 30 ACEDRN CCOCCOCCCC(=O)NO 856846643 583259052 /nfs/dbraw/zinc/25/90/52/583259052.db2.gz BVWOFDMVPRYDRV-UHFFFAOYSA-N 0 0 191.227 0.325 20 30 ACEDRN CCONC[C@@H](O)CC(C)(C)C#N 856717433 583259168 /nfs/dbraw/zinc/25/91/68/583259168.db2.gz FGVRXHOHCJOLPZ-QMMMGPOBSA-N 0 0 186.255 0.828 20 30 ACEDRN Cc1ccncc1CC(=O)NO 856847847 583259268 /nfs/dbraw/zinc/25/92/68/583259268.db2.gz WLHMZEBYTRLAGF-UHFFFAOYSA-N 0 0 166.180 0.438 20 30 ACEDRN COC[C@H](C#N)OC(=O)C1(C)COC1 857068054 583260158 /nfs/dbraw/zinc/26/01/58/583260158.db2.gz VROGDGGDXMXZQT-ZETCQYMHSA-N 0 0 199.206 0.105 20 30 ACEDRN C#CCNC(=O)NCC1CC(C)C1 856717211 583259308 /nfs/dbraw/zinc/25/93/08/583259308.db2.gz CPDRHLFVQRQDQW-UHFFFAOYSA-N 0 0 180.251 0.965 20 30 ACEDRN Cc1ccoc1CC(=O)NO 856847734 583259408 /nfs/dbraw/zinc/25/94/08/583259408.db2.gz UHBRQKJYJUDMIC-UHFFFAOYSA-N 0 0 155.153 0.636 20 30 ACEDRN CCn1cnc(C(=O)NO)c1 856847325 583259419 /nfs/dbraw/zinc/25/94/19/583259419.db2.gz NDVSBJNWBATIHX-UHFFFAOYSA-N 0 0 155.157 0.022 20 30 ACEDRN CCONC[C@H](O)CC(C)(C)C#N 856717431 583259676 /nfs/dbraw/zinc/25/96/76/583259676.db2.gz FGVRXHOHCJOLPZ-MRVPVSSYSA-N 0 0 186.255 0.828 20 30 ACEDRN CCn1ncc(Cl)c1C(=O)NO 856847072 583259686 /nfs/dbraw/zinc/25/96/86/583259686.db2.gz IUKOJHUDZWRFKV-UHFFFAOYSA-N 0 0 189.602 0.675 20 30 ACEDRN O=C(NO)c1cnc2n1CCCCC2 856847949 583259695 /nfs/dbraw/zinc/25/96/95/583259695.db2.gz ZBINDOOGJQSKEW-UHFFFAOYSA-N 0 0 195.222 0.729 20 30 ACEDRN CC(C)(C)O[C@@H]1C[C@H]1C(=O)NO 856847071 583259729 /nfs/dbraw/zinc/25/97/29/583259729.db2.gz ITWCUUWIXUWWJI-PHDIDXHHSA-N 0 0 173.212 0.695 20 30 ACEDRN C#C[C@@H](C)N(C)c1nccn(C)c1=O 856746666 583259759 /nfs/dbraw/zinc/25/97/59/583259759.db2.gz URFNGKYYWWQPTA-MRVPVSSYSA-N 0 0 191.234 0.238 20 30 ACEDRN C#CCNC(=O)c1cc(OC)ns1 856735387 583259776 /nfs/dbraw/zinc/25/97/76/583259776.db2.gz RCMNJILEVRJPKU-UHFFFAOYSA-N 0 0 196.231 0.515 20 30 ACEDRN N#Cc1cnn(C(=O)CCCF)c1N 857040189 583260570 /nfs/dbraw/zinc/26/05/70/583260570.db2.gz OQVXLGRNFROMKX-UHFFFAOYSA-N 0 0 196.185 0.727 20 30 ACEDRN Cc1nc(C)c(C(=O)NCCC#N)[nH]1 857195924 583260614 /nfs/dbraw/zinc/26/06/14/583260614.db2.gz KYQMUMXCHGTBPK-UHFFFAOYSA-N 0 0 192.222 0.670 20 30 ACEDRN C#C[C@H](C)NC(=O)c1[nH]c(C)nc1C 857181525 583260871 /nfs/dbraw/zinc/26/08/71/583260871.db2.gz MTNMODQIXWNDBT-LURJTMIESA-N 0 0 191.234 0.778 20 30 ACEDRN COC[C@@H](C#N)OC(=O)C1(C)COC1 857068053 583260885 /nfs/dbraw/zinc/26/08/85/583260885.db2.gz VROGDGGDXMXZQT-SSDOTTSWSA-N 0 0 199.206 0.105 20 30 ACEDRN COC[C@H](C#N)OC(=O)C1(C)CC1 857067060 583260991 /nfs/dbraw/zinc/26/09/91/583260991.db2.gz CSMNZQMAPRTFMX-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN COC[C@@H](C#N)OC(=O)C1(C)CC1 857067059 583261000 /nfs/dbraw/zinc/26/10/00/583261000.db2.gz CSMNZQMAPRTFMX-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCN(C)C(=O)c1[nH]c(C)nc1C 857190368 583261026 /nfs/dbraw/zinc/26/10/26/583261026.db2.gz HMRDIHCNKJUNHC-UHFFFAOYSA-N 0 0 191.234 0.732 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1[nH]c(C)nc1C 857181526 583261043 /nfs/dbraw/zinc/26/10/43/583261043.db2.gz MTNMODQIXWNDBT-ZCFIWIBFSA-N 0 0 191.234 0.778 20 30 ACEDRN C#CCCNC(=O)c1[nH]c(C)nc1C 857124528 583261046 /nfs/dbraw/zinc/26/10/46/583261046.db2.gz BMYLJRDNLOWBRP-UHFFFAOYSA-N 0 0 191.234 0.780 20 30 ACEDRN CCN(CCC#N)CN1CCC1=O 857231507 583261627 /nfs/dbraw/zinc/26/16/27/583261627.db2.gz LISCOZQOSCBVIP-UHFFFAOYSA-N 0 0 181.239 0.412 20 30 ACEDRN N#CCN(CN1CCC1=O)C1CC1 857232241 583261991 /nfs/dbraw/zinc/26/19/91/583261991.db2.gz SWMHFABEHUMOER-UHFFFAOYSA-N 0 0 179.223 0.164 20 30 ACEDRN CC(C)C=NN1C(=O)[C@H](C)N(C)C1=O 857214888 583262026 /nfs/dbraw/zinc/26/20/26/583262026.db2.gz JEBMKLSZSCFZSC-ZETCQYMHSA-N 0 0 197.238 0.911 20 30 ACEDRN C[C@@H](C#N)CN(C)CN1CCC1=O 857231608 583262041 /nfs/dbraw/zinc/26/20/41/583262041.db2.gz PDHTUPZHCBBMPH-QMMMGPOBSA-N 0 0 181.239 0.268 20 30 ACEDRN C[C@@H]1C(=O)N(N=CC2CC2)C(=O)N1C 857215690 583262079 /nfs/dbraw/zinc/26/20/79/583262079.db2.gz ZZFADJFIHWRZKZ-ZCFIWIBFSA-N 0 0 195.222 0.665 20 30 ACEDRN Clc1cnc(N=NC2COC2)nc1 857220532 583262087 /nfs/dbraw/zinc/26/20/87/583262087.db2.gz KERWBVYVVZOQRD-UHFFFAOYSA-N 0 0 198.613 0.928 20 30 ACEDRN CC(C)C=NN1C(=O)[C@@H](C)N(C)C1=O 857214887 583262125 /nfs/dbraw/zinc/26/21/25/583262125.db2.gz JEBMKLSZSCFZSC-SSDOTTSWSA-N 0 0 197.238 0.911 20 30 ACEDRN C[C@H]1C(=O)N(N=CC2CC2)C(=O)N1C 857215689 583262172 /nfs/dbraw/zinc/26/21/72/583262172.db2.gz ZZFADJFIHWRZKZ-LURJTMIESA-N 0 0 195.222 0.665 20 30 ACEDRN CC(C)N(CCC#N)CN1CCC1=O 857232121 583262224 /nfs/dbraw/zinc/26/22/24/583262224.db2.gz MKYKCLFBEFSFTF-UHFFFAOYSA-N 0 0 195.266 0.800 20 30 ACEDRN C[C@H](C#N)CN(C)CN1CCC1=O 857231607 583262305 /nfs/dbraw/zinc/26/23/05/583262305.db2.gz PDHTUPZHCBBMPH-MRVPVSSYSA-N 0 0 181.239 0.268 20 30 ACEDRN C=CCONC[C@H](O)CC(C)(C)C#N 857236598 583262642 /nfs/dbraw/zinc/26/26/42/583262642.db2.gz HZZHFZOVKFZOSF-SECBINFHSA-N 0 0 198.266 0.994 20 30 ACEDRN C=CCONC[C@@H](O)CC(C)(C)C#N 857236599 583262638 /nfs/dbraw/zinc/26/26/38/583262638.db2.gz HZZHFZOVKFZOSF-VIFPVBQESA-N 0 0 198.266 0.994 20 30 ACEDRN C=CCONC(=O)c1[nH]c(C)nc1C 857282718 583262647 /nfs/dbraw/zinc/26/26/47/583262647.db2.gz ZTNXUTQXWLZOMY-UHFFFAOYSA-N 0 0 195.222 0.874 20 30 ACEDRN CCN(C[C@H](C)C#N)CN1CCC1=O 857232390 583262836 /nfs/dbraw/zinc/26/28/36/583262836.db2.gz WSKJDRAWDNGHHR-SECBINFHSA-N 0 0 195.266 0.658 20 30 ACEDRN C#C[C@H](C)N(C)CN1CCC1=O 857235093 583262902 /nfs/dbraw/zinc/26/29/02/583262902.db2.gz OJTGMRBZQXSBRA-QMMMGPOBSA-N 0 0 166.224 0.130 20 30 ACEDRN N#C[C@@]1(F)CCN(CN2CCC2=O)C1 857234580 583262961 /nfs/dbraw/zinc/26/29/61/583262961.db2.gz LVBYBIPQPSFRDN-VIFPVBQESA-N 0 0 197.213 0.114 20 30 ACEDRN C[C@H](C#N)N(CN1CCC1=O)C1CC1 857237222 583263140 /nfs/dbraw/zinc/26/31/40/583263140.db2.gz RSICTWRWFRCXTB-MRVPVSSYSA-N 0 0 193.250 0.553 20 30 ACEDRN C=CCN(CCC#N)CN1CCC1=O 857237117 583263382 /nfs/dbraw/zinc/26/33/82/583263382.db2.gz NEBDTQWTHSEVSX-UHFFFAOYSA-N 0 0 193.250 0.578 20 30 ACEDRN N#C[C@]1(F)CCN(CN2CCC2=O)C1 857234576 583263399 /nfs/dbraw/zinc/26/33/99/583263399.db2.gz LVBYBIPQPSFRDN-SECBINFHSA-N 0 0 197.213 0.114 20 30 ACEDRN C=CCN(C)CN1CCC1=O 857235340 583263431 /nfs/dbraw/zinc/26/34/31/583263431.db2.gz QRVUBPNYQBAQTJ-UHFFFAOYSA-N 0 0 154.213 0.294 20 30 ACEDRN CCN(C[C@@H](C)C#N)CN1CCC1=O 857232391 583263456 /nfs/dbraw/zinc/26/34/56/583263456.db2.gz WSKJDRAWDNGHHR-VIFPVBQESA-N 0 0 195.266 0.658 20 30 ACEDRN C[C@@H](C#N)N(CN1CCC1=O)C1CC1 857237223 583263480 /nfs/dbraw/zinc/26/34/80/583263480.db2.gz RSICTWRWFRCXTB-QMMMGPOBSA-N 0 0 193.250 0.553 20 30 ACEDRN C#CCCCC(=O)NOC(C)(C)CO 857285034 583263536 /nfs/dbraw/zinc/26/35/36/583263536.db2.gz WXRZLKFMQJMOIZ-UHFFFAOYSA-N 0 0 199.250 0.609 20 30 ACEDRN C#C[C@@H](C)N(C)CN1CCC1=O 857235091 583263576 /nfs/dbraw/zinc/26/35/76/583263576.db2.gz OJTGMRBZQXSBRA-MRVPVSSYSA-N 0 0 166.224 0.130 20 30 ACEDRN CN(CN1CCC1=O)CC(C)(C)C#N 857237374 583263596 /nfs/dbraw/zinc/26/35/96/583263596.db2.gz PECJUSXLLSTBFF-UHFFFAOYSA-N 0 0 195.266 0.658 20 30 ACEDRN C#CCONC(=O)c1[nH]c(C)nc1C 857263224 583263743 /nfs/dbraw/zinc/26/37/43/583263743.db2.gz WPBRIGMEJPAUIE-UHFFFAOYSA-N 0 0 193.206 0.321 20 30 ACEDRN CON=CC(=O)NCC1CC(C)C1 857408351 583264521 /nfs/dbraw/zinc/26/45/21/583264521.db2.gz UOVNYTRBSAGWGY-UHFFFAOYSA-N 0 0 184.239 0.781 20 30 ACEDRN C#CCNC(=O)C(=O)c1ccccc1 115256196 583265775 /nfs/dbraw/zinc/26/57/75/583265775.db2.gz DACHIOOUAASKPB-UHFFFAOYSA-N 0 0 187.198 0.619 20 30 ACEDRN C#CCNC(=O)N(C)CC1(C)COC1 858089337 583266384 /nfs/dbraw/zinc/26/63/84/583266384.db2.gz OHDKGGPPYDBCMT-UHFFFAOYSA-N 0 0 196.250 0.298 20 30 ACEDRN Cc1c(C(=O)O[C@@H](C)C#N)cnn1C 858007545 583266704 /nfs/dbraw/zinc/26/67/04/583266704.db2.gz OZKCMYLNIHOROI-LURJTMIESA-N 0 0 193.206 0.797 20 30 ACEDRN C#CCNC(=O)N[C@H]1C[C@H](OC)C1 858090908 583266922 /nfs/dbraw/zinc/26/69/22/583266922.db2.gz SKENFUPKXWKASX-ZKCHVHJHSA-N 0 0 182.223 0.096 20 30 ACEDRN C#CCNC(=O)NCC1CC=CC1 858089568 583266955 /nfs/dbraw/zinc/26/69/55/583266955.db2.gz XKIFMEKHSGYJES-UHFFFAOYSA-N 0 0 178.235 0.885 20 30 ACEDRN CC#CC(=O)N1Cc2cccnc2C1 857874333 583267000 /nfs/dbraw/zinc/26/70/00/583267000.db2.gz OSWJHXUDUUBTBR-UHFFFAOYSA-N 0 0 186.214 0.947 20 30 ACEDRN C#CCN1CCc2cnc(N)nc2C1 857931653 583267222 /nfs/dbraw/zinc/26/72/22/583267222.db2.gz XZQXFPITTYSMJM-UHFFFAOYSA-N 0 0 188.234 0.050 20 30 ACEDRN Cc1c(C(=O)O[C@H](C)C#N)cnn1C 858007546 583267457 /nfs/dbraw/zinc/26/74/57/583267457.db2.gz OZKCMYLNIHOROI-ZCFIWIBFSA-N 0 0 193.206 0.797 20 30 ACEDRN C#CCNC(=O)[C@@H](OCC)C1CC1 858156592 583268003 /nfs/dbraw/zinc/26/80/03/583268003.db2.gz LAFXMTMHHGDNFA-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)[C@H](CCC)OCC 858157034 583268140 /nfs/dbraw/zinc/26/81/40/583268140.db2.gz SMWRIBUKOSBLJG-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCNC(=O)[C@@H](CCC)OCC 858157033 583268169 /nfs/dbraw/zinc/26/81/69/583268169.db2.gz SMWRIBUKOSBLJG-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCNC(=O)[C@@H](NC=O)C(C)C 858105181 583268507 /nfs/dbraw/zinc/26/85/07/583268507.db2.gz BETXUFJNHRRSAL-QMMMGPOBSA-N 0 0 184.239 0.059 20 30 ACEDRN C#CCNC(=O)[C@H](OCC)C1CC1 858156591 583268899 /nfs/dbraw/zinc/26/88/99/583268899.db2.gz LAFXMTMHHGDNFA-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCCNC(=O)N[C@H]1C[C@H](OC)C1 858218454 583269125 /nfs/dbraw/zinc/26/91/25/583269125.db2.gz QMVRVKIDYNMYLN-KYZUINATSA-N 0 0 196.250 0.486 20 30 ACEDRN CN(CCC#N)c1ccnc(CO)c1 858308546 583269507 /nfs/dbraw/zinc/26/95/07/583269507.db2.gz HRRGQHYTRYCRCO-UHFFFAOYSA-N 0 0 191.234 0.924 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H]1C[C@H](OC)C1 858368002 583269591 /nfs/dbraw/zinc/26/95/91/583269591.db2.gz ASXFBVSDXWLWJF-IWSPIJDZSA-N 0 0 196.250 0.485 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1C[C@H](OC)C1 858368001 583270084 /nfs/dbraw/zinc/27/00/84/583270084.db2.gz ASXFBVSDXWLWJF-CIUDSAMLSA-N 0 0 196.250 0.485 20 30 ACEDRN C#CCN(C)c1cc(Cl)[nH]c(=O)n1 858512811 583270875 /nfs/dbraw/zinc/27/08/75/583270875.db2.gz DHFWOOYGMQKLIJ-UHFFFAOYSA-N 0 0 197.625 0.905 20 30 ACEDRN N#CCCNc1ccnc(CO)c1 858518682 583271462 /nfs/dbraw/zinc/27/14/62/583271462.db2.gz VFQQSIVDIGTGIE-UHFFFAOYSA-N 0 0 177.207 0.899 20 30 ACEDRN N/C(=N\O)c1ccc(N)cc1F 116179463 583272152 /nfs/dbraw/zinc/27/21/52/583272152.db2.gz OUAJUUMDCVEHJR-UHFFFAOYSA-N 0 0 169.159 0.502 20 30 ACEDRN C#CCCOC(=O)NC[C@H]1CCCO1 858873096 583273105 /nfs/dbraw/zinc/27/31/05/583273105.db2.gz ORHVOLDRIKTALH-SECBINFHSA-N 0 0 197.234 0.915 20 30 ACEDRN C#CCCOC(=O)NCC 858875031 583273222 /nfs/dbraw/zinc/27/32/22/583273222.db2.gz KFVNYHJAQOUNPM-UHFFFAOYSA-N 0 0 141.170 0.756 20 30 ACEDRN C#CCCOC(=O)NC[C@@H]1CCCO1 858873097 583273241 /nfs/dbraw/zinc/27/32/41/583273241.db2.gz ORHVOLDRIKTALH-VIFPVBQESA-N 0 0 197.234 0.915 20 30 ACEDRN C#CCCOC(=O)N(C)CC[C@@H](C)O 859027656 583275007 /nfs/dbraw/zinc/27/50/07/583275007.db2.gz GODWBGNUQSRXFM-SECBINFHSA-N 0 0 199.250 0.849 20 30 ACEDRN CC#CC(=O)NCCOCCOCC 885756947 583273280 /nfs/dbraw/zinc/27/32/80/583273280.db2.gz YZHQUNHUDMJFOV-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCCOC(=O)NCC=C 858876317 583273287 /nfs/dbraw/zinc/27/32/87/583273287.db2.gz VODFOQARSDVBOF-UHFFFAOYSA-N 0 0 153.181 0.922 20 30 ACEDRN C#CCCOC(=O)N[C@H](CC)CCO 859012557 583275020 /nfs/dbraw/zinc/27/50/20/583275020.db2.gz RBZHKGSDMAPJAJ-SECBINFHSA-N 0 0 199.250 0.897 20 30 ACEDRN C#CC(=O)N(C)CCOC(C)(C)C 200442419 583273300 /nfs/dbraw/zinc/27/33/00/583273300.db2.gz YAGCVBGLGVBABD-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN CN(C)/C=C/C(=O)c1ccncn1 200416027 583273323 /nfs/dbraw/zinc/27/33/23/583273323.db2.gz CJEKHVMFQHKICD-GQCTYLIASA-N 0 0 177.207 0.735 20 30 ACEDRN C#CCCOC(=O)N[C@H]1C[C@H](OC)C1 859408765 583279191 /nfs/dbraw/zinc/27/91/91/583279191.db2.gz GJUOKNJRQHZECU-KYZUINATSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CCCOC(=O)NCCCOC 858875123 583273430 /nfs/dbraw/zinc/27/34/30/583273430.db2.gz OQFMVZJCODVJEE-UHFFFAOYSA-N 0 0 185.223 0.772 20 30 ACEDRN C#CCCOC(=O)N1CCOCC1 858874370 583273432 /nfs/dbraw/zinc/27/34/32/583273432.db2.gz OQXPKDUJWGDFAJ-UHFFFAOYSA-N 0 0 183.207 0.479 20 30 ACEDRN Cc1ccnn1CC(=O)N[C@@H](C)C#N 858826417 583273519 /nfs/dbraw/zinc/27/35/19/583273519.db2.gz JHTYAUXKWQYKEM-ZETCQYMHSA-N 0 0 192.222 0.220 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C)COC 858876072 583273661 /nfs/dbraw/zinc/27/36/61/583273661.db2.gz PGYTYDZMOZJNSU-QMMMGPOBSA-N 0 0 185.223 0.771 20 30 ACEDRN C#CCCOC(=O)N[C@H](C)COC 858876071 583273829 /nfs/dbraw/zinc/27/38/29/583273829.db2.gz PGYTYDZMOZJNSU-MRVPVSSYSA-N 0 0 185.223 0.771 20 30 ACEDRN C#CCCOC(=O)N(C)CC(=O)OC 858892132 583274011 /nfs/dbraw/zinc/27/40/11/583274011.db2.gz MVQVRSGVNNLWJP-UHFFFAOYSA-N 0 0 199.206 0.251 20 30 ACEDRN C#CCCOC(=O)N1CCOC[C@H]1C 858896272 583274051 /nfs/dbraw/zinc/27/40/51/583274051.db2.gz UUPYJICPZWWNAJ-SECBINFHSA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCNC(=O)OCCF 858882816 583274065 /nfs/dbraw/zinc/27/40/65/583274065.db2.gz TULAQKFRHOGTTB-UHFFFAOYSA-N 0 0 145.133 0.315 20 30 ACEDRN C#CCCOC(=O)N[C@H]1CCOC1=O 858877272 583274122 /nfs/dbraw/zinc/27/41/22/583274122.db2.gz JZUAVUHOSNCBQR-ZETCQYMHSA-N 0 0 197.190 0.051 20 30 ACEDRN C#CCCOC(=O)NCCC(=O)OC 858890049 583274179 /nfs/dbraw/zinc/27/41/79/583274179.db2.gz HSTGTGLUDXAPBH-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#CCCOC(=O)N1CCOC[C@@H]1C 858896273 583274210 /nfs/dbraw/zinc/27/42/10/583274210.db2.gz UUPYJICPZWWNAJ-VIFPVBQESA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCOC(=O)NCC#C 858883155 583274225 /nfs/dbraw/zinc/27/42/25/583274225.db2.gz XGVVQKAPJCCOSR-UHFFFAOYSA-N 0 0 151.165 0.369 20 30 ACEDRN C#CCCOC(=O)N(C)OC 858882318 583274238 /nfs/dbraw/zinc/27/42/38/583274238.db2.gz PHLGAFKFJSRNBC-UHFFFAOYSA-N 0 0 157.169 0.640 20 30 ACEDRN C#CCCOC(=O)N1CCO[C@H](C)C1 858886503 583274255 /nfs/dbraw/zinc/27/42/55/583274255.db2.gz WOOPAIBVANDSPT-SECBINFHSA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C)C(=O)OC 858890733 583274261 /nfs/dbraw/zinc/27/42/61/583274261.db2.gz LHWHOOYPFNCRBM-ZETCQYMHSA-N 0 0 199.206 0.297 20 30 ACEDRN C#CCCOC(=O)N1CCO[C@@H](C)C1 858886511 583274268 /nfs/dbraw/zinc/27/42/68/583274268.db2.gz WOOPAIBVANDSPT-VIFPVBQESA-N 0 0 197.234 0.867 20 30 ACEDRN Cc1ccnn1CC(=O)N(C)CC#N 858933105 583274721 /nfs/dbraw/zinc/27/47/21/583274721.db2.gz OZAUFGGSFGIQEE-UHFFFAOYSA-N 0 0 192.222 0.174 20 30 ACEDRN C#CCCOC(=O)N[C@H](C)CCO 859009694 583274996 /nfs/dbraw/zinc/27/49/96/583274996.db2.gz KSQFLHUYRPZJJF-MRVPVSSYSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CCCOC(=O)N[C@@H](CC)CCO 859012558 583275058 /nfs/dbraw/zinc/27/50/58/583275058.db2.gz RBZHKGSDMAPJAJ-VIFPVBQESA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C)CCO 859009695 583275088 /nfs/dbraw/zinc/27/50/88/583275088.db2.gz KSQFLHUYRPZJJF-QMMMGPOBSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CCCOC(=O)NCc1ccon1 859049559 583275100 /nfs/dbraw/zinc/27/51/00/583275100.db2.gz OTZDWZBMTLBUAF-UHFFFAOYSA-N 0 0 194.190 0.924 20 30 ACEDRN C#CCCOC(=O)N(C)CC[C@H](C)O 859027657 583275195 /nfs/dbraw/zinc/27/51/95/583275195.db2.gz GODWBGNUQSRXFM-VIFPVBQESA-N 0 0 199.250 0.849 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C)CO 859034203 583275230 /nfs/dbraw/zinc/27/52/30/583275230.db2.gz OGOYRNGZVBZIEX-ZETCQYMHSA-N 0 0 171.196 0.117 20 30 ACEDRN C#CCCOC(=O)N(C)C[C@@H](C)O 859093858 583275416 /nfs/dbraw/zinc/27/54/16/583275416.db2.gz XPMXRDCRJGYJII-MRVPVSSYSA-N 0 0 185.223 0.459 20 30 ACEDRN C#CCCOC(=O)N1CC(C)(OC)C1 859089208 583275538 /nfs/dbraw/zinc/27/55/38/583275538.db2.gz LQKGOKGZWOTDDE-UHFFFAOYSA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCOC(=O)N[C@@]1(C)CCOC1 859080957 583275557 /nfs/dbraw/zinc/27/55/57/583275557.db2.gz UIVOUROVLVIQQK-JTQLQIEISA-N 0 0 197.234 0.915 20 30 ACEDRN C#CCCOC(=O)N[C@H]1CCOC1 859076558 583275613 /nfs/dbraw/zinc/27/56/13/583275613.db2.gz JMHWOOIWGNCMCY-QMMMGPOBSA-N 0 0 183.207 0.525 20 30 ACEDRN C=CCOCCNC(=O)OCCF 859101352 583275636 /nfs/dbraw/zinc/27/56/36/583275636.db2.gz QQEXJFSOWXLLRV-UHFFFAOYSA-N 0 0 191.202 0.885 20 30 ACEDRN C#CCCOC(=O)NCc1ccno1 859097610 583275640 /nfs/dbraw/zinc/27/56/40/583275640.db2.gz OTGLYDDKOCDGIM-UHFFFAOYSA-N 0 0 194.190 0.924 20 30 ACEDRN C#CCCOC(=O)N[C@]1(C)CCOC1 859080958 583275670 /nfs/dbraw/zinc/27/56/70/583275670.db2.gz UIVOUROVLVIQQK-SNVBAGLBSA-N 0 0 197.234 0.915 20 30 ACEDRN C#CCCOC(=O)N1CC[C@H](CO)C1 859093418 583275679 /nfs/dbraw/zinc/27/56/79/583275679.db2.gz MUGVTIADQDKVEI-VIFPVBQESA-N 0 0 197.234 0.461 20 30 ACEDRN C#CCCOC(=O)N(C)[C@H](C)CO 859079326 583275709 /nfs/dbraw/zinc/27/57/09/583275709.db2.gz RCHXMVPRRZFYNV-MRVPVSSYSA-N 0 0 185.223 0.459 20 30 ACEDRN C#CCCOC(=O)N[C@@H]1CCOC1 859076555 583275721 /nfs/dbraw/zinc/27/57/21/583275721.db2.gz JMHWOOIWGNCMCY-MRVPVSSYSA-N 0 0 183.207 0.525 20 30 ACEDRN C#CCCOC(=O)N(C)C[C@H](C)O 859093859 583275728 /nfs/dbraw/zinc/27/57/28/583275728.db2.gz XPMXRDCRJGYJII-QMMMGPOBSA-N 0 0 185.223 0.459 20 30 ACEDRN C#CCCOC(=O)N1C[C@@H](C)[C@@H](O)C1 859090140 583275793 /nfs/dbraw/zinc/27/57/93/583275793.db2.gz HUCJICIOBTUABW-BDAKNGLRSA-N 0 0 197.234 0.459 20 30 ACEDRN C#CCCOC(=O)N1CC[C@@H](CO)C1 859093417 583275797 /nfs/dbraw/zinc/27/57/97/583275797.db2.gz MUGVTIADQDKVEI-SECBINFHSA-N 0 0 197.234 0.461 20 30 ACEDRN C#CCCOC(=O)N1C[C@@H](O)[C@H](C)C1 859090143 583275878 /nfs/dbraw/zinc/27/58/78/583275878.db2.gz HUCJICIOBTUABW-RKDXNWHRSA-N 0 0 197.234 0.459 20 30 ACEDRN C#CCCOC(=O)N1CC[C@](C)(O)C1 859088033 583275909 /nfs/dbraw/zinc/27/59/09/583275909.db2.gz VMBPTEMBFAMCJZ-JTQLQIEISA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)NCCOCC=C 859101051 583275945 /nfs/dbraw/zinc/27/59/45/583275945.db2.gz NRVOVKZTZBXCLF-UHFFFAOYSA-N 0 0 197.234 0.939 20 30 ACEDRN C#CCCOC(=O)NCC(C)(C)CO 859073619 583276060 /nfs/dbraw/zinc/27/60/60/583276060.db2.gz VWGQPMFHFFHNAJ-UHFFFAOYSA-N 0 0 199.250 0.754 20 30 ACEDRN C#CCCOC(=O)N1CC[C@@](C)(O)C1 859088034 583276077 /nfs/dbraw/zinc/27/60/77/583276077.db2.gz VMBPTEMBFAMCJZ-SNVBAGLBSA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)NC1(CO)CCC1 859095239 583276096 /nfs/dbraw/zinc/27/60/96/583276096.db2.gz PJRAYHZKMMMCOT-UHFFFAOYSA-N 0 0 197.234 0.651 20 30 ACEDRN C#CCCOC(=O)N1C[C@H](C)[C@@H](O)C1 859090142 583276262 /nfs/dbraw/zinc/27/62/62/583276262.db2.gz HUCJICIOBTUABW-IUCAKERBSA-N 0 0 197.234 0.459 20 30 ACEDRN C#CCCOC(=O)N1C[C@H](C)[C@H](O)C1 859090141 583276314 /nfs/dbraw/zinc/27/63/14/583276314.db2.gz HUCJICIOBTUABW-DTWKUNHWSA-N 0 0 197.234 0.459 20 30 ACEDRN C#CCCOC(=O)N(C)CC(C)(C)O 859086291 583276327 /nfs/dbraw/zinc/27/63/27/583276327.db2.gz HYFOMZKQENYVIO-UHFFFAOYSA-N 0 0 199.250 0.849 20 30 ACEDRN C#CCCOC(=O)NC1(COC)CC1 859069552 583276348 /nfs/dbraw/zinc/27/63/48/583276348.db2.gz RCGSOQMHWZYXGS-UHFFFAOYSA-N 0 0 197.234 0.915 20 30 ACEDRN C#CCCOC(=O)N(CC)[C@@H](C)CO 859171179 583276538 /nfs/dbraw/zinc/27/65/38/583276538.db2.gz ANQAHGVVPUFUOA-VIFPVBQESA-N 0 0 199.250 0.849 20 30 ACEDRN C#CCCOC(=O)N1CC(C)(C#N)C1 859146207 583276568 /nfs/dbraw/zinc/27/65/68/583276568.db2.gz SIBYYKLXOJVQJL-UHFFFAOYSA-N 0 0 192.218 0.992 20 30 ACEDRN C#CCCOC(=O)NC1(CCO)CC1 859168904 583276696 /nfs/dbraw/zinc/27/66/96/583276696.db2.gz QYQNBMBSBDQJMA-UHFFFAOYSA-N 0 0 197.234 0.651 20 30 ACEDRN C#CCCOC(=O)N1CCO[C@@H]2C[C@@H]21 859166783 583276698 /nfs/dbraw/zinc/27/66/98/583276698.db2.gz LVOREUONFITQBQ-DTWKUNHWSA-N 0 0 195.218 0.619 20 30 ACEDRN C#CCCOC(=O)N(CC)[C@H](C)CO 859166422 583276880 /nfs/dbraw/zinc/27/68/80/583276880.db2.gz ANQAHGVVPUFUOA-SECBINFHSA-N 0 0 199.250 0.849 20 30 ACEDRN CC1(C#N)CN(C(=O)OCCF)C1 859146627 583276953 /nfs/dbraw/zinc/27/69/53/583276953.db2.gz YXPPMSXDGSBGLJ-UHFFFAOYSA-N 0 0 186.186 0.938 20 30 ACEDRN C#CCCOC(=O)N1CC(OCC)C1 859171666 583277007 /nfs/dbraw/zinc/27/70/07/583277007.db2.gz KTNPIOAUASLKIY-UHFFFAOYSA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCOC(=O)N[C@H](CC)[C@@H](C)O 859178724 583277009 /nfs/dbraw/zinc/27/70/09/583277009.db2.gz LDKSIMLYENHOQS-RKDXNWHRSA-N 0 0 199.250 0.895 20 30 ACEDRN C#CCCOC(=O)N(C)C1(CO)CC1 859156052 583277015 /nfs/dbraw/zinc/27/70/15/583277015.db2.gz IYEJJRHFXYOLNC-UHFFFAOYSA-N 0 0 197.234 0.603 20 30 ACEDRN CCCOC(=O)N1CC(C#N)C1 859168095 583277043 /nfs/dbraw/zinc/27/70/43/583277043.db2.gz BHIDOUGXXGPHBR-UHFFFAOYSA-N 0 0 168.196 0.988 20 30 ACEDRN N#CC1(CNC(=O)OCCF)CC1 859145619 583277126 /nfs/dbraw/zinc/27/71/26/583277126.db2.gz MWDMAHDYZBFFBQ-UHFFFAOYSA-N 0 0 186.186 0.986 20 30 ACEDRN N#CC1CN(C(=O)OCCF)C1 859168515 583277148 /nfs/dbraw/zinc/27/71/48/583277148.db2.gz JWRVXVAVZCMBTN-UHFFFAOYSA-N 0 0 172.159 0.548 20 30 ACEDRN C#CCCOC(=O)N1CCO[C@H]2C[C@H]21 859166782 583277205 /nfs/dbraw/zinc/27/72/05/583277205.db2.gz LVOREUONFITQBQ-BDAKNGLRSA-N 0 0 195.218 0.619 20 30 ACEDRN C#CCCOC(=O)N(C)CCCO 859149272 583277293 /nfs/dbraw/zinc/27/72/93/583277293.db2.gz WYMZLAYIZIPLGX-UHFFFAOYSA-N 0 0 185.223 0.461 20 30 ACEDRN C#CCCOC(=O)N[C@H](C=C)CO 859230871 583277965 /nfs/dbraw/zinc/27/79/65/583277965.db2.gz MHQJOFFCOMJPKP-MRVPVSSYSA-N 0 0 183.207 0.283 20 30 ACEDRN O=C(/C=C/c1ccc[nH]1)NO 116656415 583278130 /nfs/dbraw/zinc/27/81/30/583278130.db2.gz NHRXJRTWORFEJI-ONEGZZNKSA-N 0 0 152.153 0.533 20 30 ACEDRN C#CCCOC(=O)NCc1c[nH]cn1 859235841 583278144 /nfs/dbraw/zinc/27/81/44/583278144.db2.gz MXFIVQXRGVTMLC-UHFFFAOYSA-N 0 0 193.206 0.659 20 30 ACEDRN C#CCC[N@@H+]1CCc2nc[nH]c2C1 859306043 583278369 /nfs/dbraw/zinc/27/83/69/583278369.db2.gz QITZPAWZIVSMGB-UHFFFAOYSA-N 0 0 175.235 0.791 20 30 ACEDRN C#CCCOC(=O)NC[C@H](O)CC 859222803 583278394 /nfs/dbraw/zinc/27/83/94/583278394.db2.gz UNGCXCHOOPIMMY-MRVPVSSYSA-N 0 0 185.223 0.507 20 30 ACEDRN C=C[C@H](CO)NC(=O)OCCF 859231032 583278497 /nfs/dbraw/zinc/27/84/97/583278497.db2.gz QYAIZFAEQLGLNB-ZCFIWIBFSA-N 0 0 177.175 0.229 20 30 ACEDRN C#CCCOC(=O)NC1([C@H](C)O)CC1 859227623 583278733 /nfs/dbraw/zinc/27/87/33/583278733.db2.gz FXMFNGPSFZQTFB-QMMMGPOBSA-N 0 0 197.234 0.649 20 30 ACEDRN C#CCN(CC#N)Cc1cnns1 859292065 583278760 /nfs/dbraw/zinc/27/87/60/583278760.db2.gz RMTHJKDSVSBDJZ-UHFFFAOYSA-N 0 0 192.247 0.497 20 30 ACEDRN C#CCN(C)CC(=O)NCC(C)(C)C 859275394 583278768 /nfs/dbraw/zinc/27/87/68/583278768.db2.gz JKRZIFHNPURTGF-UHFFFAOYSA-N 0 0 196.294 0.714 20 30 ACEDRN C#CCCOC(=O)NC1([C@@H](C)O)CC1 859227622 583278794 /nfs/dbraw/zinc/27/87/94/583278794.db2.gz FXMFNGPSFZQTFB-MRVPVSSYSA-N 0 0 197.234 0.649 20 30 ACEDRN C#CCCOC(=O)NC[C@H]1C[C@@H](O)C1 859363326 583279096 /nfs/dbraw/zinc/27/90/96/583279096.db2.gz LKXHWZPZIMHEJO-DTORHVGOSA-N 0 0 197.234 0.507 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)CC 859425128 583279454 /nfs/dbraw/zinc/27/94/54/583279454.db2.gz NCHAXGIDYDTXQC-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)N(C)C 859423609 583279475 /nfs/dbraw/zinc/27/94/75/583279475.db2.gz HFCOGFFXIYFHIX-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCCNC(=O)[C@@H](OCC)C1CC1 859377755 583279605 /nfs/dbraw/zinc/27/96/05/583279605.db2.gz DLXGYOGBHJMNOH-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC[C@@H](CCOC)NC(C)=O 859425054 583279609 /nfs/dbraw/zinc/27/96/09/583279609.db2.gz MBDYOADMWNZJDX-VIFPVBQESA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCCNC(=O)Cn1nccc1C 859378579 583279693 /nfs/dbraw/zinc/27/96/93/583279693.db2.gz QIPJOJHQTSKANV-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN C#CCCNC(=O)[C@H](OCC)C1CC1 859377756 583279714 /nfs/dbraw/zinc/27/97/14/583279714.db2.gz DLXGYOGBHJMNOH-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)CC 859425126 583279800 /nfs/dbraw/zinc/27/98/00/583279800.db2.gz NCHAXGIDYDTXQC-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)N(C)C 859423608 583279938 /nfs/dbraw/zinc/27/99/38/583279938.db2.gz HFCOGFFXIYFHIX-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#CC[C@H](CCOC)NC(C)=O 859425053 583279976 /nfs/dbraw/zinc/27/99/76/583279976.db2.gz MBDYOADMWNZJDX-SECBINFHSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCOC(=O)[C@@H](OCC)C1CC1 859871287 583281255 /nfs/dbraw/zinc/28/12/55/583281255.db2.gz WCAJXZMCKHHXAJ-VIFPVBQESA-N 0 0 182.219 0.978 20 30 ACEDRN COC1CC(C(=O)O[C@@H](C)C#N)C1 859844895 583281473 /nfs/dbraw/zinc/28/14/73/583281473.db2.gz JHHCACGEQBWKCC-KKMMWDRVSA-N 0 0 183.207 0.867 20 30 ACEDRN C#CCCOC(=O)C1CC(OC)C1 859847204 583281640 /nfs/dbraw/zinc/28/16/40/583281640.db2.gz UIIPOHLGBWPYHG-UHFFFAOYSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCOC(=O)[C@H](OCC)C1CC1 859871285 583281664 /nfs/dbraw/zinc/28/16/64/583281664.db2.gz WCAJXZMCKHHXAJ-SECBINFHSA-N 0 0 182.219 0.978 20 30 ACEDRN CCO[C@H](C(=O)OCC#N)C1CC1 859867731 583281908 /nfs/dbraw/zinc/28/19/08/583281908.db2.gz PEGUREDJYKAEEL-QMMMGPOBSA-N 0 0 183.207 0.868 20 30 ACEDRN CC#CCOC(=O)C1CC(OC)C1 859846219 583282060 /nfs/dbraw/zinc/28/20/60/583282060.db2.gz LNGIYJGNCXJMIU-UHFFFAOYSA-N 0 0 182.219 0.978 20 30 ACEDRN CCO[C@@H](C(=O)OCC#N)C1CC1 859867730 583282086 /nfs/dbraw/zinc/28/20/86/583282086.db2.gz PEGUREDJYKAEEL-MRVPVSSYSA-N 0 0 183.207 0.868 20 30 ACEDRN N#CCOC(=O)c1cnn(C2CC2)c1 859887694 583282090 /nfs/dbraw/zinc/28/20/90/583282090.db2.gz NUYNJTRXEQRKAZ-UHFFFAOYSA-N 0 0 191.190 0.898 20 30 ACEDRN COC1CC(C(=O)O[C@H](C)C#N)C1 859844887 583282125 /nfs/dbraw/zinc/28/21/25/583282125.db2.gz JHHCACGEQBWKCC-JECWYVHBSA-N 0 0 183.207 0.867 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cn1nccc1C 859998984 583282481 /nfs/dbraw/zinc/28/24/81/583282481.db2.gz FSXRYBHCMBWMMS-MRVPVSSYSA-N 0 0 193.250 0.882 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](NC=O)C(C)C 859999038 583282562 /nfs/dbraw/zinc/28/25/62/583282562.db2.gz HBQWUKZJMHOXPQ-IUCAKERBSA-N 0 0 198.266 0.448 20 30 ACEDRN C=CCOC(=O)c1cn(C2CC2)nn1 860030628 583282590 /nfs/dbraw/zinc/28/25/90/583282590.db2.gz ISPZEIRQXRLVMY-UHFFFAOYSA-N 0 0 193.206 0.956 20 30 ACEDRN C#CCCOC(=O)Cn1nccc1C 860063269 583282594 /nfs/dbraw/zinc/28/25/94/583282594.db2.gz RSSLDKODLKWTEL-UHFFFAOYSA-N 0 0 192.218 0.758 20 30 ACEDRN Cn1cc(Cl)c(C(=O)OCC#N)n1 860014878 583282884 /nfs/dbraw/zinc/28/28/84/583282884.db2.gz RDBPVFDHNNQAEX-UHFFFAOYSA-N 0 0 199.597 0.754 20 30 ACEDRN C=CC(=O)N(C)CC(=O)N[C@@H](C)C=C 859998910 583282923 /nfs/dbraw/zinc/28/29/23/583282923.db2.gz BZWAIFSHVDCSAR-QMMMGPOBSA-N 0 0 196.250 0.322 20 30 ACEDRN Cc1ccnn1CC(=O)O[C@H](C)C#N 860063840 583282930 /nfs/dbraw/zinc/28/29/30/583282930.db2.gz XPFVRCDMBGEHKC-MRVPVSSYSA-N 0 0 193.206 0.647 20 30 ACEDRN C#CCOC(=O)Cn1nccc1C 860065468 583283053 /nfs/dbraw/zinc/28/30/53/583283053.db2.gz LZLBBVGKVFWRPX-UHFFFAOYSA-N 0 0 178.191 0.368 20 30 ACEDRN Cc1ccnn1CC(=O)O[C@@H](C)C#N 860063841 583283081 /nfs/dbraw/zinc/28/30/81/583283081.db2.gz XPFVRCDMBGEHKC-QMMMGPOBSA-N 0 0 193.206 0.647 20 30 ACEDRN CC#CCOC(=O)Cn1nccc1C 860062916 583283102 /nfs/dbraw/zinc/28/31/02/583283102.db2.gz MPFHGVUTVQPZFF-UHFFFAOYSA-N 0 0 192.218 0.758 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCOC(=O)N1 859999212 583283114 /nfs/dbraw/zinc/28/31/14/583283114.db2.gz LQJUBVZNRSKTIN-NKWVEPMBSA-N 0 0 198.222 0.176 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](NC=O)C(C)C 859999037 583283160 /nfs/dbraw/zinc/28/31/60/583283160.db2.gz HBQWUKZJMHOXPQ-BDAKNGLRSA-N 0 0 198.266 0.448 20 30 ACEDRN C=CC(=O)N(C)CC(=O)N[C@H](C)C=C 859998909 583283207 /nfs/dbraw/zinc/28/32/07/583283207.db2.gz BZWAIFSHVDCSAR-MRVPVSSYSA-N 0 0 196.250 0.322 20 30 ACEDRN C=C[C@H](C)NC(=O)Cn1nccc1C 859998985 583283258 /nfs/dbraw/zinc/28/32/58/583283258.db2.gz FSXRYBHCMBWMMS-QMMMGPOBSA-N 0 0 193.250 0.882 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCOC(=O)N1 859999214 583283303 /nfs/dbraw/zinc/28/33/03/583283303.db2.gz LQJUBVZNRSKTIN-RQJHMYQMSA-N 0 0 198.222 0.176 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCOC(=O)N1 859999211 583283328 /nfs/dbraw/zinc/28/33/28/583283328.db2.gz LQJUBVZNRSKTIN-BQBZGAKWSA-N 0 0 198.222 0.176 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCOC(=O)N1 859999213 583283364 /nfs/dbraw/zinc/28/33/64/583283364.db2.gz LQJUBVZNRSKTIN-RNFRBKRXSA-N 0 0 198.222 0.176 20 30 ACEDRN CCC(C#N)(CC)C(=O)OCC(N)=O 860193556 583284014 /nfs/dbraw/zinc/28/40/14/583284014.db2.gz ARHQJMHEUNJIHV-UHFFFAOYSA-N 0 0 198.222 0.345 20 30 ACEDRN CCC(C#N)(CC)C(=O)OCCO 860196088 583284126 /nfs/dbraw/zinc/28/41/26/583284126.db2.gz MIPBJLALRMUMIC-UHFFFAOYSA-N 0 0 185.223 0.852 20 30 ACEDRN C=C(C)COC(=O)[C@@H](NC=O)C(C)C 860378188 583284534 /nfs/dbraw/zinc/28/45/34/583284534.db2.gz CDYBSEDWMQBUDR-VIFPVBQESA-N 0 0 199.250 0.876 20 30 ACEDRN C=CCOC(=O)[C@H](NC(C)=O)C(C)C 860375337 583284645 /nfs/dbraw/zinc/28/46/45/583284645.db2.gz HHYQLDQBZBWROT-SECBINFHSA-N 0 0 199.250 0.876 20 30 ACEDRN C#CCOC(=O)[C@H](NC(C)=O)C(C)C 860377398 583284743 /nfs/dbraw/zinc/28/47/43/583284743.db2.gz CANUQEONTZNILO-SECBINFHSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CCCOC(=O)[C@@H](NC=O)C(C)C 860383100 583284799 /nfs/dbraw/zinc/28/47/99/583284799.db2.gz RZFWWMXXWQXFQZ-VIFPVBQESA-N 0 0 197.234 0.324 20 30 ACEDRN CC#CCOC(=O)[C@@H](NC=O)C(C)C 860381843 583284849 /nfs/dbraw/zinc/28/48/49/583284849.db2.gz YBPZASGDBGPUSD-VIFPVBQESA-N 0 0 197.234 0.324 20 30 ACEDRN C=CCCOC(=O)[C@@H](NC=O)C(C)C 860381625 583284892 /nfs/dbraw/zinc/28/48/92/583284892.db2.gz STSBJHVAFUCZEO-VIFPVBQESA-N 0 0 199.250 0.876 20 30 ACEDRN C=CCOC(=O)[C@@H](NC=O)C(C)C 860380512 583285029 /nfs/dbraw/zinc/28/50/29/583285029.db2.gz IWLZJGYAPNVTJR-QMMMGPOBSA-N 0 0 185.223 0.486 20 30 ACEDRN CC#CCNC(=O)Cn1nccc1C 860483911 583285527 /nfs/dbraw/zinc/28/55/27/583285527.db2.gz QWCXOCVARAUKRN-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@@H](NC=O)C(C)C 860560057 583285730 /nfs/dbraw/zinc/28/57/30/583285730.db2.gz BEMOCBMOSGZZHN-BDAKNGLRSA-N 0 0 197.234 0.322 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H](NC=O)C(C)C 860560058 583285787 /nfs/dbraw/zinc/28/57/87/583285787.db2.gz BEMOCBMOSGZZHN-IUCAKERBSA-N 0 0 197.234 0.322 20 30 ACEDRN C#CCOC(=O)c1conc1C 860432196 583285863 /nfs/dbraw/zinc/28/58/63/583285863.db2.gz ZRBQXQRBMZSIBO-UHFFFAOYSA-N 0 0 165.148 0.773 20 30 ACEDRN CCc1nocc1C(=O)OCC#N 860435575 583285867 /nfs/dbraw/zinc/28/58/67/583285867.db2.gz NADWESUWKNTDPF-UHFFFAOYSA-N 0 0 180.163 0.917 20 30 ACEDRN C#C[C@@H](C)OC(=O)C1CC(OC)C1 860562198 583286332 /nfs/dbraw/zinc/28/63/32/583286332.db2.gz ZEDLGPSXOZHONE-AFPNSQJFSA-N 0 0 182.219 0.976 20 30 ACEDRN C#C[C@H](C)OC(=O)C1CC(OC)C1 860562201 583286700 /nfs/dbraw/zinc/28/67/00/583286700.db2.gz ZEDLGPSXOZHONE-UEJVZZJDSA-N 0 0 182.219 0.976 20 30 ACEDRN C=C[C@H](C)OC(=O)[C@@H](NC=O)C(C)C 860681278 583286842 /nfs/dbraw/zinc/28/68/42/583286842.db2.gz FCRLVQDCDCJFAP-IUCAKERBSA-N 0 0 199.250 0.875 20 30 ACEDRN C=C[C@@H](C)OC(=O)[C@@H](NC=O)C(C)C 860681277 583286886 /nfs/dbraw/zinc/28/68/86/583286886.db2.gz FCRLVQDCDCJFAP-BDAKNGLRSA-N 0 0 199.250 0.875 20 30 ACEDRN CC(=O)CCC(=O)NCCC#N 201667551 583286973 /nfs/dbraw/zinc/28/69/73/583286973.db2.gz KBNBLQAHJZVEIZ-UHFFFAOYSA-N 0 0 168.196 0.385 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](NC=O)C(C)C 860976925 583290689 /nfs/dbraw/zinc/29/06/89/583290689.db2.gz YELGEOHLKBBUQW-VIFPVBQESA-N 0 0 198.266 0.449 20 30 ACEDRN C#C[C@H](C)NC(=O)Cn1nccc1C 860946172 583290705 /nfs/dbraw/zinc/29/07/05/583290705.db2.gz QSQRHLSNEYNEFG-QMMMGPOBSA-N 0 0 191.234 0.329 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](OCC)C1CC1 860945190 583290884 /nfs/dbraw/zinc/29/08/84/583290884.db2.gz DXCHCSBEKACTCT-PSASIEDQSA-N 0 0 195.262 0.939 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCOC(=O)N1 860976013 583290971 /nfs/dbraw/zinc/29/09/71/583290971.db2.gz CUJACYFCPIJINM-SSDOTTSWSA-N 0 0 198.222 0.129 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](NC=O)C(C)C 860975966 583291019 /nfs/dbraw/zinc/29/10/19/583291019.db2.gz BPFIVCFNPSACAA-VIFPVBQESA-N 0 0 198.266 0.401 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](OCC)C1CC1 860945192 583291048 /nfs/dbraw/zinc/29/10/48/583291048.db2.gz DXCHCSBEKACTCT-WCBMZHEXSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](OCC)C1CC1 860945191 583291113 /nfs/dbraw/zinc/29/11/13/583291113.db2.gz DXCHCSBEKACTCT-SCZZXKLOSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cn1nccc1C 860946171 583291121 /nfs/dbraw/zinc/29/11/21/583291121.db2.gz QSQRHLSNEYNEFG-MRVPVSSYSA-N 0 0 191.234 0.329 20 30 ACEDRN C=CC(=O)N(C)CC(=O)NCC(=C)C 860975977 583291155 /nfs/dbraw/zinc/29/11/55/583291155.db2.gz CCUJGFXMVZOTAR-UHFFFAOYSA-N 0 0 196.250 0.323 20 30 ACEDRN C=CCN(C)C(=O)CN(C)C(=O)C=C 860976818 583291157 /nfs/dbraw/zinc/29/11/57/583291157.db2.gz VAUIWXURQJRLDD-UHFFFAOYSA-N 0 0 196.250 0.275 20 30 ACEDRN C=C(C)CNC(=O)Cn1nccc1C 860976912 583291193 /nfs/dbraw/zinc/29/11/93/583291193.db2.gz XYUKKDLBKPQCSS-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCOC(=O)N1 860976834 583291194 /nfs/dbraw/zinc/29/11/94/583291194.db2.gz VWLDCCFVMNOLDD-ZETCQYMHSA-N 0 0 198.222 0.177 20 30 ACEDRN CN(C)/C=C/C(=O)c1nccn1C 201990719 583291278 /nfs/dbraw/zinc/29/12/78/583291278.db2.gz SEIDIAKMIAKYLN-GQCTYLIASA-N 0 0 179.223 0.678 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](OCC)C1CC1 860945193 583291310 /nfs/dbraw/zinc/29/13/10/583291310.db2.gz DXCHCSBEKACTCT-WPRPVWTQSA-N 0 0 195.262 0.939 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCOC(=O)N1 860976014 583291352 /nfs/dbraw/zinc/29/13/52/583291352.db2.gz CUJACYFCPIJINM-ZETCQYMHSA-N 0 0 198.222 0.129 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCOC(=O)N1 860976833 583291354 /nfs/dbraw/zinc/29/13/54/583291354.db2.gz VWLDCCFVMNOLDD-SSDOTTSWSA-N 0 0 198.222 0.177 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](OCC)C1CC1 861271190 583292593 /nfs/dbraw/zinc/29/25/93/583292593.db2.gz OUFFNIBPYMQYLQ-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(C)C(=O)Cn1nccc1C 861271360 583292631 /nfs/dbraw/zinc/29/26/31/583292631.db2.gz SECTUMYIJXDFJQ-UHFFFAOYSA-N 0 0 191.234 0.283 20 30 ACEDRN C#CCN(C)C(=O)[C@H](OCC)C1CC1 861271191 583293067 /nfs/dbraw/zinc/29/30/67/583293067.db2.gz OUFFNIBPYMQYLQ-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCNC(=O)Nc1cc(OC)n[nH]1 861383434 583293555 /nfs/dbraw/zinc/29/35/55/583293555.db2.gz QJOOTWPFJUVBTA-UHFFFAOYSA-N 0 0 194.194 0.173 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1CC(OC)C1 861343148 583293620 /nfs/dbraw/zinc/29/36/20/583293620.db2.gz YUCJENRAIZELKL-XNWIYYODSA-N 0 0 195.262 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1CC(OC)C1 861343145 583293798 /nfs/dbraw/zinc/29/37/98/583293798.db2.gz YUCJENRAIZELKL-IDKOKCKLSA-N 0 0 195.262 0.892 20 30 ACEDRN CC(C)(C)C#CC[C@H]([NH3+])C(=O)[O-] 202574987 583294747 /nfs/dbraw/zinc/29/47/47/583294747.db2.gz OURDSQVJLLVWCA-ZETCQYMHSA-N 0 0 169.224 0.838 20 30 ACEDRN C=CCCCC(=O)NC[C@@H]1COCO1 861973591 583295460 /nfs/dbraw/zinc/29/54/60/583295460.db2.gz YTJVUNOHVQFHQY-SECBINFHSA-N 0 0 199.250 0.832 20 30 ACEDRN C=CCCCC(=O)NC[C@H]1COCO1 861973596 583295466 /nfs/dbraw/zinc/29/54/66/583295466.db2.gz YTJVUNOHVQFHQY-VIFPVBQESA-N 0 0 199.250 0.832 20 30 ACEDRN C#CCCCC(=O)NC[C@@H]1COCO1 861978490 583295669 /nfs/dbraw/zinc/29/56/69/583295669.db2.gz OQPRAGMCEHZNQH-SECBINFHSA-N 0 0 197.234 0.279 20 30 ACEDRN C=CCONC(=O)C1CC(OC)C1 861923909 583295840 /nfs/dbraw/zinc/29/58/40/583295840.db2.gz HGQSXYBGQMJLFB-UHFFFAOYSA-N 0 0 185.223 0.645 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@@H]1COCO1 861966335 583295883 /nfs/dbraw/zinc/29/58/83/583295883.db2.gz QBGLYXAMHBQIFX-SSDOTTSWSA-N 0 0 198.222 0.025 20 30 ACEDRN C#CCCCC(=O)NC[C@H]1COCO1 861978491 583295949 /nfs/dbraw/zinc/29/59/49/583295949.db2.gz OQPRAGMCEHZNQH-VIFPVBQESA-N 0 0 197.234 0.279 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@H]1COCO1 861966350 583296076 /nfs/dbraw/zinc/29/60/76/583296076.db2.gz QBGLYXAMHBQIFX-ZETCQYMHSA-N 0 0 198.222 0.025 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H]1COCO1 861980346 583296184 /nfs/dbraw/zinc/29/61/84/583296184.db2.gz MBKQAHIAFJNYAG-SECBINFHSA-N 0 0 197.234 0.135 20 30 ACEDRN C=CC(C)(C)C(=O)NC[C@H]1COCO1 861981213 583296205 /nfs/dbraw/zinc/29/62/05/583296205.db2.gz WBPVSBSBDDGPEU-QMMMGPOBSA-N 0 0 199.250 0.688 20 30 ACEDRN C=CCCNC(=O)[C@@H](NC=O)C(C)C 862171658 583296339 /nfs/dbraw/zinc/29/63/39/583296339.db2.gz YYEJIRWJTFEANG-VIFPVBQESA-N 0 0 198.266 0.449 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H]1COCO1 861980533 583296429 /nfs/dbraw/zinc/29/64/29/583296429.db2.gz GWFQCNYXSAAQRM-SFYZADRCSA-N 0 0 198.222 0.025 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H]1COCO1 861980347 583296446 /nfs/dbraw/zinc/29/64/46/583296446.db2.gz MBKQAHIAFJNYAG-VIFPVBQESA-N 0 0 197.234 0.135 20 30 ACEDRN N#CCCCC(=O)NC[C@H]1COCO1 861981596 583296453 /nfs/dbraw/zinc/29/64/53/583296453.db2.gz YMJKLLSYFUJBDE-QMMMGPOBSA-N 0 0 198.222 0.169 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCOC(=O)N1 862171320 583296470 /nfs/dbraw/zinc/29/64/70/583296470.db2.gz WILRHSPSJOLSLD-SSDOTTSWSA-N 0 0 198.222 0.177 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H]1COCO1 861980532 583296683 /nfs/dbraw/zinc/29/66/83/583296683.db2.gz GWFQCNYXSAAQRM-JGVFFNPUSA-N 0 0 198.222 0.025 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H]1COCO1 861980531 583296652 /nfs/dbraw/zinc/29/66/52/583296652.db2.gz GWFQCNYXSAAQRM-HTQZYQBOSA-N 0 0 198.222 0.025 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCOC(=O)N1 862171321 583296691 /nfs/dbraw/zinc/29/66/91/583296691.db2.gz WILRHSPSJOLSLD-ZETCQYMHSA-N 0 0 198.222 0.177 20 30 ACEDRN C=CC(C)(C)C(=O)NC[C@@H]1COCO1 861981212 583296837 /nfs/dbraw/zinc/29/68/37/583296837.db2.gz WBPVSBSBDDGPEU-MRVPVSSYSA-N 0 0 199.250 0.688 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H]1COCO1 861980534 583296865 /nfs/dbraw/zinc/29/68/65/583296865.db2.gz GWFQCNYXSAAQRM-YUMQZZPRSA-N 0 0 198.222 0.025 20 30 ACEDRN C=CCCNC(=O)Cn1nccc1C 862171680 583296873 /nfs/dbraw/zinc/29/68/73/583296873.db2.gz ZOYYMYJBFIZLTF-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=CCCNC(=O)CN(C)C(=O)C=C 862170879 583297223 /nfs/dbraw/zinc/29/72/23/583297223.db2.gz RQPHVERPRQIJIS-UHFFFAOYSA-N 0 0 196.250 0.323 20 30 ACEDRN N#CCCCC(=O)NC[C@@H]1COCO1 861981595 583297240 /nfs/dbraw/zinc/29/72/40/583297240.db2.gz YMJKLLSYFUJBDE-MRVPVSSYSA-N 0 0 198.222 0.169 20 30 ACEDRN CC#CC(=O)NCc1ccns1 862411320 583298990 /nfs/dbraw/zinc/29/89/90/583298990.db2.gz XBSKXBDFIASLJU-UHFFFAOYSA-N 0 0 180.232 0.783 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccns1 862407563 583299188 /nfs/dbraw/zinc/29/91/88/583299188.db2.gz HPVPIHPOSNSDBW-SSDOTTSWSA-N 0 0 198.247 0.306 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccns1 862407564 583299197 /nfs/dbraw/zinc/29/91/97/583299197.db2.gz HPVPIHPOSNSDBW-ZETCQYMHSA-N 0 0 198.247 0.306 20 30 ACEDRN CON=CC(=O)NCc1ccns1 862408864 583299515 /nfs/dbraw/zinc/29/95/15/583299515.db2.gz JWEGXEGBPXPWMZ-UHFFFAOYSA-N 0 0 199.235 0.392 20 30 ACEDRN CC#CC(=O)NN1CCC[C@H]1COC 862593670 583300599 /nfs/dbraw/zinc/30/05/99/583300599.db2.gz LWNPXHZAUCSFPM-VIFPVBQESA-N 0 0 196.250 0.152 20 30 ACEDRN COC[C@H]1CCCN1NC(=O)CC#N 862594540 583300637 /nfs/dbraw/zinc/30/06/37/583300637.db2.gz HGWPJKVMVAOVQQ-MRVPVSSYSA-N 0 0 197.238 0.042 20 30 ACEDRN CC#CC(=O)NN1CCC[C@@H]1COC 862593669 583300713 /nfs/dbraw/zinc/30/07/13/583300713.db2.gz LWNPXHZAUCSFPM-SECBINFHSA-N 0 0 196.250 0.152 20 30 ACEDRN COC[C@@H]1CCCN1NC(=O)CC#N 862594541 583300823 /nfs/dbraw/zinc/30/08/23/583300823.db2.gz HGWPJKVMVAOVQQ-QMMMGPOBSA-N 0 0 197.238 0.042 20 30 ACEDRN CC(C)(C#N)C(=O)NN1CCOC1=O 862698682 583301200 /nfs/dbraw/zinc/30/12/00/583301200.db2.gz BJNNUEBJJCPZQF-UHFFFAOYSA-N 0 0 197.194 0.020 20 30 ACEDRN C=CC(C)(C)C(=O)NN1CCOC1=O 862705135 583301253 /nfs/dbraw/zinc/30/12/53/583301253.db2.gz LPWMWRMFNRDAKS-UHFFFAOYSA-N 0 0 198.222 0.682 20 30 ACEDRN CC[C@H](C#N)C(=O)NN1CCOC1=O 862704511 583301300 /nfs/dbraw/zinc/30/13/00/583301300.db2.gz MWRWTEUNDNSKLY-ZCFIWIBFSA-N 0 0 197.194 0.020 20 30 ACEDRN CON=CC(=O)NCC1CC=CC1 862628662 583301364 /nfs/dbraw/zinc/30/13/64/583301364.db2.gz LYJGVNFHPCELCH-UHFFFAOYSA-N 0 0 182.223 0.701 20 30 ACEDRN C#CCCCC(=O)NN1CCOC1=O 862703638 583301427 /nfs/dbraw/zinc/30/14/27/583301427.db2.gz OWVUEQLSBHWIQQ-UHFFFAOYSA-N 0 0 196.206 0.273 20 30 ACEDRN N#CCCCC(=O)NN1CCOC1=O 862703503 583301445 /nfs/dbraw/zinc/30/14/45/583301445.db2.gz NPRRKZIJLBMDDC-UHFFFAOYSA-N 0 0 197.194 0.164 20 30 ACEDRN CC[C@@H](C#N)C(=O)NN1CCOC1=O 862704510 583301541 /nfs/dbraw/zinc/30/15/41/583301541.db2.gz MWRWTEUNDNSKLY-LURJTMIESA-N 0 0 197.194 0.020 20 30 ACEDRN C=CCCC(=O)NN1CCOC1=O 862699993 583301564 /nfs/dbraw/zinc/30/15/64/583301564.db2.gz NGCBEBQXQQCMIQ-UHFFFAOYSA-N 0 0 184.195 0.436 20 30 ACEDRN C=C(CO)C(=O)NCC1CC=CC1 862629550 583301640 /nfs/dbraw/zinc/30/16/40/583301640.db2.gz ZLTHEVSPQWIVRI-UHFFFAOYSA-N 0 0 181.235 0.617 20 30 ACEDRN CC(C)C#CC(=O)NN1CCOC1=O 862705544 583301687 /nfs/dbraw/zinc/30/16/87/583301687.db2.gz XRWQDYBDPIBZPD-UHFFFAOYSA-N 0 0 196.206 0.129 20 30 ACEDRN C=CCCCC(=O)NN1CCOC1=O 862701477 583301743 /nfs/dbraw/zinc/30/17/43/583301743.db2.gz YTYZBGBLALHTND-UHFFFAOYSA-N 0 0 198.222 0.826 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@@H]1COC 862964360 583302739 /nfs/dbraw/zinc/30/27/39/583302739.db2.gz XEBRTPNWONWAMN-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN CC#CC(=O)NCC(=O)C1CCCC1 863059610 583302919 /nfs/dbraw/zinc/30/29/19/583302919.db2.gz NLHNOPBWWQNAIH-UHFFFAOYSA-N 0 0 193.246 0.885 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H]2CCC[C@@H]21 862859884 583303010 /nfs/dbraw/zinc/30/30/10/583303010.db2.gz UFZHIBYQFRBYKL-VHSXEESVSA-N 0 0 193.246 0.790 20 30 ACEDRN C#CC(C)(C)NC(=O)CCC(C)=O 203580113 583303012 /nfs/dbraw/zinc/30/30/12/583303012.db2.gz JPYHQEFLUDZOMN-UHFFFAOYSA-N 0 0 181.235 0.884 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@H]1COC 862964361 583303195 /nfs/dbraw/zinc/30/31/95/583303195.db2.gz XEBRTPNWONWAMN-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C[C@H]1C[C@H]1C=NNCC(C)(C)O 863138018 583303514 /nfs/dbraw/zinc/30/35/14/583303514.db2.gz WDNMWDONCCMRJB-YUMQZZPRSA-N 0 0 170.256 0.989 20 30 ACEDRN CC(=NNCCO)c1nc(C)cs1 863115526 583303551 /nfs/dbraw/zinc/30/35/51/583303551.db2.gz ROZLOVKOYCWHKA-UHFFFAOYSA-N 0 0 199.279 0.757 20 30 ACEDRN Cc1c[nH]nc1C=NNCC(C)(C)O 863136661 583304383 /nfs/dbraw/zinc/30/43/83/583304383.db2.gz JODVHEMAVNAQRK-UHFFFAOYSA-N 0 0 196.254 0.413 20 30 ACEDRN CC(C)(O)CNN=Cc1cc[nH]c1 863137926 583304384 /nfs/dbraw/zinc/30/43/84/583304384.db2.gz REWZLTPBDOEQSO-UHFFFAOYSA-N 0 0 181.239 0.709 20 30 ACEDRN C[C@@H]1CC(=NNCC(C)(C)O)CN1C 863137742 583304389 /nfs/dbraw/zinc/30/43/89/583304389.db2.gz KAKXQNMUZOGOAU-MRVPVSSYSA-N 0 0 199.298 0.427 20 30 ACEDRN C#CCNC(=S)N1C[C@H]2C[C@H]2C1 863207183 583304408 /nfs/dbraw/zinc/30/44/08/583304408.db2.gz BFJGIZIBTGDIGD-OCAPTIKFSA-N 0 0 180.276 0.446 20 30 ACEDRN C[C@@H]1CN(C)CC1=NNCC(C)(C)O 863137692 583304412 /nfs/dbraw/zinc/30/44/12/583304412.db2.gz ILHJKEXVHBWIEJ-MRVPVSSYSA-N 0 0 199.298 0.284 20 30 ACEDRN C[C@H]1C[C@@H]1C=NNCC(C)(C)O 863138016 583304422 /nfs/dbraw/zinc/30/44/22/583304422.db2.gz WDNMWDONCCMRJB-JGVFFNPUSA-N 0 0 170.256 0.989 20 30 ACEDRN CC(=NNCC(C)(C)O)c1c[nH]cn1 863137252 583304424 /nfs/dbraw/zinc/30/44/24/583304424.db2.gz VIVAMISSOBSSEZ-UHFFFAOYSA-N 0 0 196.254 0.494 20 30 ACEDRN C[C@@H]1C[C@H]1C=NNCC(C)(C)O 863138017 583304431 /nfs/dbraw/zinc/30/44/31/583304431.db2.gz WDNMWDONCCMRJB-SFYZADRCSA-N 0 0 170.256 0.989 20 30 ACEDRN CC(C)(O)CNN=C1CCOC1 863139770 583304437 /nfs/dbraw/zinc/30/44/37/583304437.db2.gz PBCWMFADRACPKZ-UHFFFAOYSA-N 0 0 172.228 0.123 20 30 ACEDRN CC(C)(O)CNN=Cc1cccnc1 863140763 583304448 /nfs/dbraw/zinc/30/44/48/583304448.db2.gz QGSTZFDCEKBTCU-UHFFFAOYSA-N 0 0 193.250 0.776 20 30 ACEDRN CO[C@@H](C)C(C)=NNCC(C)(C)O 863137824 583304488 /nfs/dbraw/zinc/30/44/88/583304488.db2.gz NLLCWEIJUNXGIN-QMMMGPOBSA-N 0 0 188.271 0.758 20 30 ACEDRN C[C@H]1CN(C)CC1=NNCC(C)(C)O 863137693 583304497 /nfs/dbraw/zinc/30/44/97/583304497.db2.gz ILHJKEXVHBWIEJ-QMMMGPOBSA-N 0 0 199.298 0.284 20 30 ACEDRN C[C@H]1CC(=NNCC(C)(C)O)CO1 863136811 583304513 /nfs/dbraw/zinc/30/45/13/583304513.db2.gz LOVVJZGFHJLHSH-ZETCQYMHSA-N 0 0 186.255 0.512 20 30 ACEDRN CC(C)(O)CNN=Cc1ncc[nH]1 863139837 583304522 /nfs/dbraw/zinc/30/45/22/583304522.db2.gz RSOBUVDKHYJXMG-UHFFFAOYSA-N 0 0 182.227 0.104 20 30 ACEDRN Cn1cccc1C=NNCC(C)(C)O 863140691 583304605 /nfs/dbraw/zinc/30/46/05/583304605.db2.gz OLSSSYHOAHVTFJ-UHFFFAOYSA-N 0 0 195.266 0.720 20 30 ACEDRN CC(C)(O)CNN=Cc1cncs1 863137950 583304723 /nfs/dbraw/zinc/30/47/23/583304723.db2.gz SNCUSPUISSNQPC-UHFFFAOYSA-N 0 0 199.279 0.838 20 30 ACEDRN Cn1cnc(C=NNCC(C)(C)O)c1 863139403 583304650 /nfs/dbraw/zinc/30/46/50/583304650.db2.gz UQOONYLLJOIHOZ-UHFFFAOYSA-N 0 0 196.254 0.115 20 30 ACEDRN CC(=NNCC(C)(C)O)c1ncc[nH]1 863139623 583304695 /nfs/dbraw/zinc/30/46/95/583304695.db2.gz ZLAHHEZOBJLTKR-UHFFFAOYSA-N 0 0 196.254 0.494 20 30 ACEDRN Cc1[nH]cnc1C=NNCC(C)(C)O 863138182 583304699 /nfs/dbraw/zinc/30/46/99/583304699.db2.gz CJHVPSQSQRKECH-UHFFFAOYSA-N 0 0 196.254 0.413 20 30 ACEDRN CC(C)(O)CNN=Cc1nccs1 863136417 583304703 /nfs/dbraw/zinc/30/47/03/583304703.db2.gz DIZLIPAUROUQAH-UHFFFAOYSA-N 0 0 199.279 0.838 20 30 ACEDRN COCCC(C)=NNCC(C)(C)O 863136516 583304708 /nfs/dbraw/zinc/30/47/08/583304708.db2.gz GUJGGVKELVIVBE-UHFFFAOYSA-N 0 0 188.271 0.759 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NNCC(C)(C)O 863138015 583304710 /nfs/dbraw/zinc/30/47/10/583304710.db2.gz WDNMWDONCCMRJB-HTQZYQBOSA-N 0 0 170.256 0.989 20 30 ACEDRN CC(C)(O)CNN=Cc1cc[nH]n1 863137937 583304711 /nfs/dbraw/zinc/30/47/11/583304711.db2.gz ROWBHBYKVYDKJR-UHFFFAOYSA-N 0 0 182.227 0.104 20 30 ACEDRN C[C@@H]1CC(=NNCC(C)(C)O)CO1 863136809 583304718 /nfs/dbraw/zinc/30/47/18/583304718.db2.gz LOVVJZGFHJLHSH-SSDOTTSWSA-N 0 0 186.255 0.512 20 30 ACEDRN Cc1cc(C=NNCC(C)(C)O)no1 863136762 583304724 /nfs/dbraw/zinc/30/47/24/583304724.db2.gz KQTGAUAPBJNNPT-UHFFFAOYSA-N 0 0 197.238 0.677 20 30 ACEDRN CC(=NNCC(C)(C)O)c1cc[nH]n1 863137423 583304730 /nfs/dbraw/zinc/30/47/30/583304730.db2.gz YCXOHERALYJPEI-UHFFFAOYSA-N 0 0 196.254 0.494 20 30 ACEDRN CO[C@H](C)C(C)=NNCC(C)(C)O 863137823 583304741 /nfs/dbraw/zinc/30/47/41/583304741.db2.gz NLLCWEIJUNXGIN-MRVPVSSYSA-N 0 0 188.271 0.758 20 30 ACEDRN CC(C)(O)CNN=Cc1ccco1 863140997 583304748 /nfs/dbraw/zinc/30/47/48/583304748.db2.gz WJUTZLXAXJBHNY-UHFFFAOYSA-N 0 0 182.223 0.974 20 30 ACEDRN CC(C)(O)CNN=Cc1ccccn1 863140256 583304751 /nfs/dbraw/zinc/30/47/51/583304751.db2.gz GXBNJJFGKQCGOC-UHFFFAOYSA-N 0 0 193.250 0.776 20 30 ACEDRN CC(C)(O)CNN=Cc1cnccn1 863139116 583304761 /nfs/dbraw/zinc/30/47/61/583304761.db2.gz MZGIYGQZMHBRCE-UHFFFAOYSA-N 0 0 194.238 0.171 20 30 ACEDRN C[C@H]1CC(=NNCC(C)(C)O)CN1C 863137743 583304770 /nfs/dbraw/zinc/30/47/70/583304770.db2.gz KAKXQNMUZOGOAU-QMMMGPOBSA-N 0 0 199.298 0.427 20 30 ACEDRN CC(C)(O)CNN=Cc1ccncc1 863140233 583304815 /nfs/dbraw/zinc/30/48/15/583304815.db2.gz GHHNQHJFNOGBGV-UHFFFAOYSA-N 0 0 193.250 0.776 20 30 ACEDRN CCOCC(C)=NNCC(C)(C)O 863139726 583304825 /nfs/dbraw/zinc/30/48/25/583304825.db2.gz NPVJXGOAIQJPFW-UHFFFAOYSA-N 0 0 188.271 0.759 20 30 ACEDRN Cc1cnc(C=NNCC(C)(C)O)o1 863137152 583304831 /nfs/dbraw/zinc/30/48/31/583304831.db2.gz UNQYQDIOFIBZMB-UHFFFAOYSA-N 0 0 197.238 0.677 20 30 ACEDRN Cn1cc(C=NNCC(C)(C)O)cn1 863140612 583304837 /nfs/dbraw/zinc/30/48/37/583304837.db2.gz NZIQKTRIHBKFGB-UHFFFAOYSA-N 0 0 196.254 0.115 20 30 ACEDRN Cn1nccc1C=NNCC(C)(C)O 863140070 583304898 /nfs/dbraw/zinc/30/48/98/583304898.db2.gz ACTSUPVYPGMZBH-UHFFFAOYSA-N 0 0 196.254 0.115 20 30 ACEDRN CCC(COC)=NNCC(C)(C)O 863139480 583304911 /nfs/dbraw/zinc/30/49/11/583304911.db2.gz HRFYEUXNZKBIJV-UHFFFAOYSA-N 0 0 188.271 0.759 20 30 ACEDRN CC(C)(O)CNN=Cc1ccc[nH]1 863140011 583304932 /nfs/dbraw/zinc/30/49/32/583304932.db2.gz ABNQCJLVWIVDJG-UHFFFAOYSA-N 0 0 181.239 0.709 20 30 ACEDRN Cn1ccc(C=NNCC(C)(C)O)c1 863137528 583304974 /nfs/dbraw/zinc/30/49/74/583304974.db2.gz BHRIXELAHIIXQU-UHFFFAOYSA-N 0 0 195.266 0.720 20 30 ACEDRN Cn1ccc(C=NNCC(C)(C)O)n1 863137344 583304988 /nfs/dbraw/zinc/30/49/88/583304988.db2.gz WHILXFWQZUXDIR-UHFFFAOYSA-N 0 0 196.254 0.115 20 30 ACEDRN Cn1nccc1C=NN1CCOC1=O 863162321 583305181 /nfs/dbraw/zinc/30/51/81/583305181.db2.gz DEGSBWOAKMISAN-UHFFFAOYSA-N 0 0 194.194 0.206 20 30 ACEDRN O=C1OCCN1N=C[C@@H]1CCOC1 863162698 583305182 /nfs/dbraw/zinc/30/51/82/583305182.db2.gz VPLMHRYMEJFDQK-ZETCQYMHSA-N 0 0 184.195 0.461 20 30 ACEDRN O=C1OCCN1N=Cc1c[nH]cn1 863163196 583305185 /nfs/dbraw/zinc/30/51/85/583305185.db2.gz SKZMFEINBNHBMG-UHFFFAOYSA-N 0 0 180.167 0.196 20 30 ACEDRN CO[C@@H](C=NN1CCOC1=O)C1CC1 863161356 583305188 /nfs/dbraw/zinc/30/51/88/583305188.db2.gz KQUCTCLCKZKXFL-QMMMGPOBSA-N 0 0 198.222 0.849 20 30 ACEDRN Cn1cc(C=NN2CCOC2=O)cn1 863162292 583305189 /nfs/dbraw/zinc/30/51/89/583305189.db2.gz BWGHCKUTRVQBRP-UHFFFAOYSA-N 0 0 194.194 0.206 20 30 ACEDRN O=C1OCCN1N=Cc1cc[nH]c1 863163312 583305198 /nfs/dbraw/zinc/30/51/98/583305198.db2.gz XMQAFMYSFRNLLN-UHFFFAOYSA-N 0 0 179.179 0.801 20 30 ACEDRN O=C1OCCN1N=CC1CC1 863163340 583305207 /nfs/dbraw/zinc/30/52/07/583305207.db2.gz YUYLBBAHLWZKBA-UHFFFAOYSA-N 0 0 154.169 0.834 20 30 ACEDRN O=C1OCCN1N=Cc1ccc[nH]1 863162605 583305315 /nfs/dbraw/zinc/30/53/15/583305315.db2.gz QWOQJUYHYZFKOW-UHFFFAOYSA-N 0 0 179.179 0.801 20 30 ACEDRN Cn1cnc(C=NN2CCOC2=O)c1 863161503 583305374 /nfs/dbraw/zinc/30/53/74/583305374.db2.gz OQAASFFITBGZSK-UHFFFAOYSA-N 0 0 194.194 0.206 20 30 ACEDRN O=C1OCCN1N=C[C@H]1CCOC1 863162697 583305405 /nfs/dbraw/zinc/30/54/05/583305405.db2.gz VPLMHRYMEJFDQK-SSDOTTSWSA-N 0 0 184.195 0.461 20 30 ACEDRN CC1(C=NN2CCOC2=O)COC1 863161871 583305426 /nfs/dbraw/zinc/30/54/26/583305426.db2.gz YGHAMKLLAFIKHN-UHFFFAOYSA-N 0 0 184.195 0.461 20 30 ACEDRN CCOCCC=NN1CCOC1=O 863162963 583305431 /nfs/dbraw/zinc/30/54/31/583305431.db2.gz IKOMBBUTIIXBHQ-UHFFFAOYSA-N 0 0 186.211 0.851 20 30 ACEDRN Cn1ccc(C=NN2CCOC2=O)n1 863161544 583305452 /nfs/dbraw/zinc/30/54/52/583305452.db2.gz PPMJGPQBESGLMX-UHFFFAOYSA-N 0 0 194.194 0.206 20 30 ACEDRN Cn1cccc1C=NN1CCOC1=O 863162513 583305480 /nfs/dbraw/zinc/30/54/80/583305480.db2.gz MYWOKQJVYIXCCC-UHFFFAOYSA-N 0 0 193.206 0.811 20 30 ACEDRN O=C1OCCN1N=Cc1cncs1 863163200 583305529 /nfs/dbraw/zinc/30/55/29/583305529.db2.gz SNIGAMJFNSYOGL-UHFFFAOYSA-N 0 0 197.219 0.929 20 30 ACEDRN Cc1cnc(C=NN2CCOC2=O)o1 863161151 583305549 /nfs/dbraw/zinc/30/55/49/583305549.db2.gz ILOIKJDHPKOMDU-UHFFFAOYSA-N 0 0 195.178 0.769 20 30 ACEDRN Cc1n[nH]cc1C=NN1CCOC1=O 863162769 583305553 /nfs/dbraw/zinc/30/55/53/583305553.db2.gz YUVVQZWEZRZSQT-UHFFFAOYSA-N 0 0 194.194 0.504 20 30 ACEDRN O=C1OCCN1N=C[C@H]1CCCOC1 863161307 583305583 /nfs/dbraw/zinc/30/55/83/583305583.db2.gz JISXIULRBVRTCM-MRVPVSSYSA-N 0 0 198.222 0.851 20 30 ACEDRN Cc1c[nH]nc1C=NN1CCOC1=O 863160949 583305607 /nfs/dbraw/zinc/30/56/07/583305607.db2.gz FAUBLSBHEHBONI-UHFFFAOYSA-N 0 0 194.194 0.504 20 30 ACEDRN Cn1ccc(C=NN2CCOC2=O)c1 863162968 583305668 /nfs/dbraw/zinc/30/56/68/583305668.db2.gz IWPXVUWUBSRDHY-UHFFFAOYSA-N 0 0 193.206 0.811 20 30 ACEDRN O=C1OCCN1N=Cc1ncc[nH]1 863162684 583305670 /nfs/dbraw/zinc/30/56/70/583305670.db2.gz VFXYWKZIAYCBTO-UHFFFAOYSA-N 0 0 180.167 0.196 20 30 ACEDRN O=C1OCCN1N=Cc1cscn1 863162601 583305672 /nfs/dbraw/zinc/30/56/72/583305672.db2.gz QQYCPDGKSZNTLU-UHFFFAOYSA-N 0 0 197.219 0.929 20 30 ACEDRN CO[C@H](C=NN1CCOC1=O)C1CC1 863161355 583305673 /nfs/dbraw/zinc/30/56/73/583305673.db2.gz KQUCTCLCKZKXFL-MRVPVSSYSA-N 0 0 198.222 0.849 20 30 ACEDRN O=C1OCCN1N=C[C@@H]1CCCOC1 863161308 583305682 /nfs/dbraw/zinc/30/56/82/583305682.db2.gz JISXIULRBVRTCM-QMMMGPOBSA-N 0 0 198.222 0.851 20 30 ACEDRN O=C1OCCN1N=Cc1cc[nH]n1 863162892 583305697 /nfs/dbraw/zinc/30/56/97/583305697.db2.gz FFVGXFFPZKHMBP-UHFFFAOYSA-N 0 0 180.167 0.196 20 30 ACEDRN O=C1OCCN1N=Cc1nccs1 863161608 583305808 /nfs/dbraw/zinc/30/58/08/583305808.db2.gz RAPJVHQNIJXZID-UHFFFAOYSA-N 0 0 197.219 0.929 20 30 ACEDRN Cc1cc(C=NN2CCOC2=O)no1 863161715 583305813 /nfs/dbraw/zinc/30/58/13/583305813.db2.gz VGVVXOIYQXUZCC-UHFFFAOYSA-N 0 0 195.178 0.769 20 30 ACEDRN C#CCCCC(=O)NC[C@H]1C[C@@H](O)C1 863187424 583307074 /nfs/dbraw/zinc/30/70/74/583307074.db2.gz KYPSNIRVRSQZMB-AOOOYVTPSA-N 0 0 195.262 0.677 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H]1C[C@@H](O)C1 863189097 583307701 /nfs/dbraw/zinc/30/77/01/583307701.db2.gz YKBOVZWJEGAFHN-AOOOYVTPSA-N 0 0 195.262 0.533 20 30 ACEDRN O=C(C#CC1CC1)NC[C@H]1C[C@@H](O)C1 863189000 583307606 /nfs/dbraw/zinc/30/76/06/583307606.db2.gz VIGILAUARRHJCB-AOOOYVTPSA-N 0 0 193.246 0.287 20 30 ACEDRN C#CCNC(=S)N[C@H]1C[C@H](OC)C1 863247121 583307717 /nfs/dbraw/zinc/30/77/17/583307717.db2.gz ZZWJIAIAHGJSLO-ZKCHVHJHSA-N 0 0 198.291 0.261 20 30 ACEDRN CCn1ncc(CN[C@@H](C)CC#N)n1 863377003 583308931 /nfs/dbraw/zinc/30/89/31/583308931.db2.gz NSJSEXOKCIJSLX-QMMMGPOBSA-N 0 0 193.254 0.690 20 30 ACEDRN CCn1ncc(CN[C@H](C)CC#N)n1 863377002 583309042 /nfs/dbraw/zinc/30/90/42/583309042.db2.gz NSJSEXOKCIJSLX-MRVPVSSYSA-N 0 0 193.254 0.690 20 30 ACEDRN C=CCON1C(=O)[C@H](C)N(C)C1=O 863510133 583310623 /nfs/dbraw/zinc/31/06/23/583310623.db2.gz IQJXEZCLAMPQEC-LURJTMIESA-N 0 0 184.195 0.387 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@H](OC)C1 863673946 583311896 /nfs/dbraw/zinc/31/18/96/583311896.db2.gz SCLQKKAKJZIIRG-ZKCHVHJHSA-N 0 0 167.208 0.303 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)C#CC2CC2)C1 863672394 583312163 /nfs/dbraw/zinc/31/21/63/583312163.db2.gz IHGNDSRNWXORFT-MGCOHNPYSA-N 0 0 193.246 0.693 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)C#CC(C)C)C1 863671517 583312410 /nfs/dbraw/zinc/31/24/10/583312410.db2.gz BSTUSNCPYUKHCC-MGCOHNPYSA-N 0 0 195.262 0.939 20 30 ACEDRN COCCCn1cc(C(=O)NO)cn1 863856515 583312823 /nfs/dbraw/zinc/31/28/23/583312823.db2.gz ASXHHWNSOXVFPU-UHFFFAOYSA-N 0 0 199.210 0.039 20 30 ACEDRN CCO[C@H](C(=O)NO)C1CC1 863856742 583312837 /nfs/dbraw/zinc/31/28/37/583312837.db2.gz LXFBEWAIUWDPEW-LURJTMIESA-N 0 0 159.185 0.307 20 30 ACEDRN C#CCCNC(=O)CCc1cn[nH]c1 863872577 583312871 /nfs/dbraw/zinc/31/28/71/583312871.db2.gz ITVFYORGOIZKMW-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)C1CC1 863794438 583312918 /nfs/dbraw/zinc/31/29/18/583312918.db2.gz CLGIBJCNGBCRPF-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CCn1cc(C(=O)NO)c(C)n1 863856830 583312930 /nfs/dbraw/zinc/31/29/30/583312930.db2.gz PTAUZPZYSSTJMD-UHFFFAOYSA-N 0 0 169.184 0.330 20 30 ACEDRN CC(C)c1nocc1C(=O)NO 863856514 583312937 /nfs/dbraw/zinc/31/29/37/583312937.db2.gz ASAZDSKEJIHZJO-UHFFFAOYSA-N 0 0 170.168 0.917 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCc1cn[nH]c1 863904763 583312952 /nfs/dbraw/zinc/31/29/52/583312952.db2.gz CDCPHAUYUAFRSR-MRVPVSSYSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CCN(C)C(=O)CCc1cn[nH]c1 863909290 583313180 /nfs/dbraw/zinc/31/31/80/583313180.db2.gz TZXLUZUCFULRRJ-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C=CCONC(=O)CCc1cn[nH]c1 863925102 583313185 /nfs/dbraw/zinc/31/31/85/583313185.db2.gz ZBMZEQCPAYMMOF-UHFFFAOYSA-N 0 0 195.222 0.576 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)C#CC 863780850 583313224 /nfs/dbraw/zinc/31/32/24/583313224.db2.gz FAKCPKQTVRRTDK-JTQLQIEISA-N 0 0 193.246 0.554 20 30 ACEDRN C#C[C@H](C)NC(=O)CCc1cn[nH]c1 863904764 583313234 /nfs/dbraw/zinc/31/32/34/583313234.db2.gz CDCPHAUYUAFRSR-QMMMGPOBSA-N 0 0 191.234 0.480 20 30 ACEDRN C=CCO[N-]C(=O)C[N@@H+](C)C1CCC1 863925139 583313256 /nfs/dbraw/zinc/31/32/56/583313256.db2.gz ZPQREGBQGKJZPV-UHFFFAOYSA-N 0 0 198.266 0.705 20 30 ACEDRN CCO[C@@H](C(=O)NO)C1CC1 863856743 583313262 /nfs/dbraw/zinc/31/32/62/583313262.db2.gz LXFBEWAIUWDPEW-ZCFIWIBFSA-N 0 0 159.185 0.307 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)COC 863794653 583313273 /nfs/dbraw/zinc/31/32/73/583313273.db2.gz LPQJNRXIUGTIAV-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)COC 863794654 583313275 /nfs/dbraw/zinc/31/32/75/583313275.db2.gz LPQJNRXIUGTIAV-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN CCc1nocc1C(=O)NO 863856865 583313299 /nfs/dbraw/zinc/31/32/99/583313299.db2.gz RCIZBMNQLNTTNW-UHFFFAOYSA-N 0 0 156.141 0.356 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)C1CC1 863794437 583313316 /nfs/dbraw/zinc/31/33/16/583313316.db2.gz CLGIBJCNGBCRPF-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)C#CC 863780854 583313367 /nfs/dbraw/zinc/31/33/67/583313367.db2.gz FAKCPKQTVRRTDK-SNVBAGLBSA-N 0 0 193.246 0.554 20 30 ACEDRN C#CCNC(=O)CCc1cn[nH]c1 863852277 583313384 /nfs/dbraw/zinc/31/33/84/583313384.db2.gz VJNGZNAPEKAJAJ-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)CC#N 863784036 583313388 /nfs/dbraw/zinc/31/33/88/583313388.db2.gz YJBCVSHRTYRAFE-SECBINFHSA-N 0 0 194.234 0.445 20 30 ACEDRN O=C(NO)c1cnn(C2CC2)c1 863856821 583313391 /nfs/dbraw/zinc/31/33/91/583313391.db2.gz PPEMIUALEOULMA-UHFFFAOYSA-N 0 0 167.168 0.337 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)CC#N 863784041 583313482 /nfs/dbraw/zinc/31/34/82/583313482.db2.gz YJBCVSHRTYRAFE-VIFPVBQESA-N 0 0 194.234 0.445 20 30 ACEDRN C#CCNC(=O)N1CC=CC1 864416334 583316751 /nfs/dbraw/zinc/31/67/51/583316751.db2.gz QYSGSLLFBKSHPQ-UHFFFAOYSA-N 0 0 150.181 0.201 20 30 ACEDRN OCCNN=Cc1cccc(O)c1O 864346579 583315567 /nfs/dbraw/zinc/31/55/67/583315567.db2.gz XIOJDGUBUMPOEG-UHFFFAOYSA-N 0 0 196.206 0.014 20 30 ACEDRN OCCNN=Cc1ccc(O)c(O)c1 864345852 583315706 /nfs/dbraw/zinc/31/57/06/583315706.db2.gz HSSIBNAQMHXFIB-UHFFFAOYSA-N 0 0 196.206 0.014 20 30 ACEDRN CC(=NNCCO)c1ccccc1O 864346599 583315888 /nfs/dbraw/zinc/31/58/88/583315888.db2.gz XTNJAEVKLASKGT-UHFFFAOYSA-N 0 0 194.234 0.698 20 30 ACEDRN Cc1ccc(C=NNCCO)c(O)c1 864179147 583315996 /nfs/dbraw/zinc/31/59/96/583315996.db2.gz JMFVBQCLTDPMDL-UHFFFAOYSA-N 0 0 194.234 0.616 20 30 ACEDRN OCCNN=C1CCc2ccccc21 864346155 583316024 /nfs/dbraw/zinc/31/60/24/583316024.db2.gz PDADZYBOEKPVDB-UHFFFAOYSA-N 0 0 190.246 0.919 20 30 ACEDRN C#CCNC(=O)c1cnn(CC)c1C 864103750 583316038 /nfs/dbraw/zinc/31/60/38/583316038.db2.gz PRWIKSDAHYPMOW-UHFFFAOYSA-N 0 0 191.234 0.574 20 30 ACEDRN C=CCNC(=O)[C@]1(CC)CCNC1=O 864419869 583316713 /nfs/dbraw/zinc/31/67/13/583316713.db2.gz HSIPDCFGTBXDHM-JTQLQIEISA-N 0 0 196.250 0.205 20 30 ACEDRN C#CCNC(=O)N(C)Cc1ncc[nH]1 864418401 583316857 /nfs/dbraw/zinc/31/68/57/583316857.db2.gz IGXIWHLIODUBDD-UHFFFAOYSA-N 0 0 192.222 0.184 20 30 ACEDRN C=CCNC(=O)C1(F)CCOCC1 864421144 583316906 /nfs/dbraw/zinc/31/69/06/583316906.db2.gz XKEWZJMGXZFGJX-UHFFFAOYSA-N 0 0 187.214 0.807 20 30 ACEDRN C=CCNC(=O)[C@@]1(CC)CCNC1=O 864419871 583316918 /nfs/dbraw/zinc/31/69/18/583316918.db2.gz HSIPDCFGTBXDHM-SNVBAGLBSA-N 0 0 196.250 0.205 20 30 ACEDRN C#CCNC(=O)NCCC(C)(C)OC 864417014 583317024 /nfs/dbraw/zinc/31/70/24/583317024.db2.gz POQGWFFYBLFYCF-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C#CCNC(=O)c1cc(CO)c(C)o1 864550475 583319856 /nfs/dbraw/zinc/31/98/56/583319856.db2.gz JEWFRTWXDZBSFX-UHFFFAOYSA-N 0 0 193.202 0.443 20 30 ACEDRN C#CCNC(=O)C1(F)CCOCC1 864550042 583319915 /nfs/dbraw/zinc/31/99/15/583319915.db2.gz BXOVLCODCRQXQC-UHFFFAOYSA-N 0 0 185.198 0.255 20 30 ACEDRN C#CCNC(=O)c1cnn(C(F)F)c1 864550714 583319925 /nfs/dbraw/zinc/31/99/25/583319925.db2.gz NWSZWAQQHACDKS-UHFFFAOYSA-N 0 0 199.160 0.641 20 30 ACEDRN CC[C@](C)(O)c1cn(CC#N)nn1 864638013 583320080 /nfs/dbraw/zinc/32/00/80/583320080.db2.gz JDYLQUKBIIHNPC-QMMMGPOBSA-N 0 0 180.211 0.419 20 30 ACEDRN CC[C@@](C)(O)c1cn(CC#N)nn1 864638011 583320089 /nfs/dbraw/zinc/32/00/89/583320089.db2.gz JDYLQUKBIIHNPC-MRVPVSSYSA-N 0 0 180.211 0.419 20 30 ACEDRN C#CCNC(=O)CCC1(O)CCC1 864551231 583320395 /nfs/dbraw/zinc/32/03/95/583320395.db2.gz VNJHOJYLUMDNGZ-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN CCCC(=O)c1cn(CC#N)nn1 864637145 583320407 /nfs/dbraw/zinc/32/04/07/583320407.db2.gz BFFZHKLXGCVXKA-UHFFFAOYSA-N 0 0 178.195 0.784 20 30 ACEDRN C#CCN(CC)C(=O)/C=C/COC 864993046 583322758 /nfs/dbraw/zinc/32/27/58/583322758.db2.gz QIMFHVNZMSLEJG-VOTSOKGWSA-N 0 0 181.235 0.671 20 30 ACEDRN C#CCN(CC)C(=O)/C=C\COC 864993045 583322999 /nfs/dbraw/zinc/32/29/99/583322999.db2.gz QIMFHVNZMSLEJG-SREVYHEPSA-N 0 0 181.235 0.671 20 30 ACEDRN COC/C=C\C(=O)N(CC#N)C1CC1 864999333 583323118 /nfs/dbraw/zinc/32/31/18/583323118.db2.gz UKLOLZKYCLCKJO-IHWYPQMZSA-N 0 0 194.234 0.704 20 30 ACEDRN COC/C=C/C(=O)N(CC#N)C1CC1 864999334 583323163 /nfs/dbraw/zinc/32/31/63/583323163.db2.gz UKLOLZKYCLCKJO-NSCUHMNNSA-N 0 0 194.234 0.704 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)/C=C\COC 865078450 583323422 /nfs/dbraw/zinc/32/34/22/583323422.db2.gz QBXMFJIDIKXWPU-WWQCOOJYSA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)/C=C/COC 865078449 583323436 /nfs/dbraw/zinc/32/34/36/583323436.db2.gz QBXMFJIDIKXWPU-PORFMDCZSA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)/C=C\COC 865078447 583323456 /nfs/dbraw/zinc/32/34/56/583323456.db2.gz QBXMFJIDIKXWPU-OMMCCPJFSA-N 0 0 196.250 0.997 20 30 ACEDRN COC/C=C\C(=O)NCCCCC#N 865166763 583323505 /nfs/dbraw/zinc/32/35/05/583323505.db2.gz BFOFYZWKGYFMJP-WAYWQWQTSA-N 0 0 196.250 0.999 20 30 ACEDRN CCC[C@H](C#N)NC(=O)/C=C\COC 865082395 583323610 /nfs/dbraw/zinc/32/36/10/583323610.db2.gz RDNUEIMFBIUHQW-XTULLQBASA-N 0 0 196.250 0.997 20 30 ACEDRN CCC[C@H](C#N)NC(=O)/C=C/COC 865082393 583323674 /nfs/dbraw/zinc/32/36/74/583323674.db2.gz RDNUEIMFBIUHQW-OTQAPUNGSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCCOC(=O)N(C)C 205279617 583323734 /nfs/dbraw/zinc/32/37/34/583323734.db2.gz RNXIUGSHQORZDO-UHFFFAOYSA-N 0 0 141.170 0.708 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)/C=C/COC 865082392 583323887 /nfs/dbraw/zinc/32/38/87/583323887.db2.gz RDNUEIMFBIUHQW-DNQSNQRASA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)/C=C/COC 865078445 583323951 /nfs/dbraw/zinc/32/39/51/583323951.db2.gz QBXMFJIDIKXWPU-BRAIEQGRSA-N 0 0 196.250 0.997 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)/C=C\COC 865082394 583323964 /nfs/dbraw/zinc/32/39/64/583323964.db2.gz RDNUEIMFBIUHQW-RNEXMXFGSA-N 0 0 196.250 0.997 20 30 ACEDRN COC/C=C/C(=O)NCCCCC#N 865166762 583323980 /nfs/dbraw/zinc/32/39/80/583323980.db2.gz BFOFYZWKGYFMJP-AATRIKPKSA-N 0 0 196.250 0.999 20 30 ACEDRN C=CCNC(=S)NC1(C)COC1 865252620 583324011 /nfs/dbraw/zinc/32/40/11/583324011.db2.gz YSJCLYSMADTFQM-UHFFFAOYSA-N 0 0 186.280 0.425 20 30 ACEDRN C=CCOCOc1nc(C)no1 865357460 583324479 /nfs/dbraw/zinc/32/44/79/583324479.db2.gz ZELBLWRAUBCBLS-UHFFFAOYSA-N 0 0 170.168 0.917 20 30 ACEDRN CN(CCC#N)c1ccc(F)nn1 865399777 583325310 /nfs/dbraw/zinc/32/53/10/583325310.db2.gz XGYOOFRSCJAZPG-UHFFFAOYSA-N 0 0 180.186 0.966 20 30 ACEDRN C#CCSc1ncc(CCO)cn1 865391975 583325350 /nfs/dbraw/zinc/32/53/50/583325350.db2.gz KMVYDJSSMACYGU-UHFFFAOYSA-N 0 0 194.259 0.737 20 30 ACEDRN C#CCOCCNc1ccc(F)nn1 865675220 583327472 /nfs/dbraw/zinc/32/74/72/583327472.db2.gz WDKHXQSRTFRCMU-UHFFFAOYSA-N 0 0 195.197 0.677 20 30 ACEDRN C#CC(C)(C)NC(=O)/C=C/COC 865833921 583328247 /nfs/dbraw/zinc/32/82/47/583328247.db2.gz ILQJDDPDUQFJCR-VOTSOKGWSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CC(C)(C)NC(=O)/C=C\COC 865833920 583328380 /nfs/dbraw/zinc/32/83/80/583328380.db2.gz ILQJDDPDUQFJCR-SREVYHEPSA-N 0 0 181.235 0.717 20 30 ACEDRN N#CCCNc1ccc(F)nn1 865733359 583328442 /nfs/dbraw/zinc/32/84/42/583328442.db2.gz VGNNCIUUZKEYDJ-UHFFFAOYSA-N 0 0 166.159 0.941 20 30 ACEDRN Cc1noc(C(=O)NCCC#N)n1 865986121 583328789 /nfs/dbraw/zinc/32/87/89/583328789.db2.gz PXGVXMBHSRTABY-UHFFFAOYSA-N 0 0 180.167 0.022 20 30 ACEDRN C#CCNC(=O)c1nc(C2CC2)no1 865894413 583329111 /nfs/dbraw/zinc/32/91/11/583329111.db2.gz QYGPAUJZKLEMKZ-UHFFFAOYSA-N 0 0 191.190 0.310 20 30 ACEDRN C#CCCNC(=O)C1(F)CCOCC1 865852303 583329121 /nfs/dbraw/zinc/32/91/21/583329121.db2.gz SNYWKWBIJOHPDS-UHFFFAOYSA-N 0 0 199.225 0.645 20 30 ACEDRN C#CCCNC(=O)/C=C/COC 865851571 583329128 /nfs/dbraw/zinc/32/91/28/583329128.db2.gz HHTANBGBEGLVCG-AATRIKPKSA-N 0 0 167.208 0.329 20 30 ACEDRN C=C[C@H](CO)Nc1ccc(F)nn1 865954764 583329199 /nfs/dbraw/zinc/32/91/99/583329199.db2.gz CREKNXVWRZVZSP-ZCFIWIBFSA-N 0 0 183.186 0.575 20 30 ACEDRN C#CCCCNC(=O)c1nc(C)no1 865946370 583329246 /nfs/dbraw/zinc/32/92/46/583329246.db2.gz GGMJSEVQOVMCLA-UHFFFAOYSA-N 0 0 193.206 0.521 20 30 ACEDRN C#CCCNC(=O)CCC1(O)CCC1 865853139 583329296 /nfs/dbraw/zinc/32/92/96/583329296.db2.gz ZXZPWFIDEKHERQ-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#CCCNC(=O)c1nc(C)no1 865937583 583329388 /nfs/dbraw/zinc/32/93/88/583329388.db2.gz WPQNOBZYIRVXEP-UHFFFAOYSA-N 0 0 179.179 0.131 20 30 ACEDRN C#CCCNC(=O)/C=C\COC 865851572 583329578 /nfs/dbraw/zinc/32/95/78/583329578.db2.gz HHTANBGBEGLVCG-WAYWQWQTSA-N 0 0 167.208 0.329 20 30 ACEDRN C#CCCCNC(=O)/C=C/COC 866133334 583330127 /nfs/dbraw/zinc/33/01/27/583330127.db2.gz DPQXDVGQBODZDT-VOTSOKGWSA-N 0 0 181.235 0.719 20 30 ACEDRN C=CCONC(=O)c1nc(C)no1 866005955 583330257 /nfs/dbraw/zinc/33/02/57/583330257.db2.gz AHAVMICVAZQKKH-UHFFFAOYSA-N 0 0 183.167 0.225 20 30 ACEDRN C#CCN(C)C(=O)c1nc(C)no1 865988557 583330338 /nfs/dbraw/zinc/33/03/38/583330338.db2.gz IGVNODXPCFHNSA-UHFFFAOYSA-N 0 0 179.179 0.083 20 30 ACEDRN C#CCCCNC(=O)/C=C\COC 866133332 583330408 /nfs/dbraw/zinc/33/04/08/583330408.db2.gz DPQXDVGQBODZDT-SREVYHEPSA-N 0 0 181.235 0.719 20 30 ACEDRN C=C[C@H](C)NC(=O)/C=C/COC 866502821 583331705 /nfs/dbraw/zinc/33/17/05/583331705.db2.gz KQRYJPVDEHATKQ-GJIOHYHPSA-N 0 0 169.224 0.880 20 30 ACEDRN C=C[C@@H](C)NC(=O)/C=C\COC 866502823 583331715 /nfs/dbraw/zinc/33/17/15/583331715.db2.gz KQRYJPVDEHATKQ-RPSMYOMKSA-N 0 0 169.224 0.880 20 30 ACEDRN C=C[C@H](C)NC(=O)/C=C\COC 866502824 583331769 /nfs/dbraw/zinc/33/17/69/583331769.db2.gz KQRYJPVDEHATKQ-SLGIHZDVSA-N 0 0 169.224 0.880 20 30 ACEDRN C#CCCOC(=O)NCc1cc[nH]n1 866492306 583331827 /nfs/dbraw/zinc/33/18/27/583331827.db2.gz GDRICLJJNICOMT-UHFFFAOYSA-N 0 0 193.206 0.659 20 30 ACEDRN C=C[C@@H](C)NC(=O)/C=C/COC 866502822 583331871 /nfs/dbraw/zinc/33/18/71/583331871.db2.gz KQRYJPVDEHATKQ-HQZHTGGTSA-N 0 0 169.224 0.880 20 30 ACEDRN N#Cc1ccc(COC(=O)CO)cc1 866456587 583331874 /nfs/dbraw/zinc/33/18/74/583331874.db2.gz YHOZRUOOWCDVHZ-UHFFFAOYSA-N 0 0 191.186 0.594 20 30 ACEDRN C#C[C@H](C)NC(=O)/C=C\COC 867502527 583333124 /nfs/dbraw/zinc/33/31/24/583333124.db2.gz XIBIUFSXAKAKSZ-SLGIHZDVSA-N 0 0 167.208 0.327 20 30 ACEDRN CC(C)CCOC(=O)NCC#CCO 867468109 583333194 /nfs/dbraw/zinc/33/31/94/583333194.db2.gz VCMISDYGLLKAGT-UHFFFAOYSA-N 0 0 199.250 0.754 20 30 ACEDRN C#C[C@@H](C)NC(=O)/C=C\COC 867502525 583333234 /nfs/dbraw/zinc/33/32/34/583333234.db2.gz XIBIUFSXAKAKSZ-RPSMYOMKSA-N 0 0 167.208 0.327 20 30 ACEDRN C#C[C@@H](C)NC(=O)/C=C/COC 867502522 583333251 /nfs/dbraw/zinc/33/32/51/583333251.db2.gz XIBIUFSXAKAKSZ-HQZHTGGTSA-N 0 0 167.208 0.327 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)OC 867568882 583333367 /nfs/dbraw/zinc/33/33/67/583333367.db2.gz QSNWJZNYZYWOLW-QMMMGPOBSA-N 0 0 185.223 0.771 20 30 ACEDRN C=CCN(C)C(=O)/C=C/COC 867531080 583333455 /nfs/dbraw/zinc/33/34/55/583333455.db2.gz NVCJONLSHFIPBM-AATRIKPKSA-N 0 0 169.224 0.833 20 30 ACEDRN C=C=CCNS(=O)(=O)CC(=C)C 867469093 583333485 /nfs/dbraw/zinc/33/34/85/583333485.db2.gz CTLXUEYPAHDJCJ-UHFFFAOYSA-N 0 0 187.264 0.823 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)OC 867568881 583333514 /nfs/dbraw/zinc/33/35/14/583333514.db2.gz QSNWJZNYZYWOLW-MRVPVSSYSA-N 0 0 185.223 0.771 20 30 ACEDRN C#CCCCS(=O)(=O)NCC=C=C 867469114 583333538 /nfs/dbraw/zinc/33/35/38/583333538.db2.gz DOSRAEOFLUSTQH-UHFFFAOYSA-N 0 0 199.275 0.660 20 30 ACEDRN C=C=CCNS(=O)(=O)CCC=C 867470386 583333543 /nfs/dbraw/zinc/33/35/43/583333543.db2.gz ZQZDCSUTNWCALB-UHFFFAOYSA-N 0 0 187.264 0.823 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCC1(O)CCC1 867500986 583333551 /nfs/dbraw/zinc/33/35/51/583333551.db2.gz ATYCEEGTOGRMFV-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN O=C(NCC#CCO)OCC1CC1 867466997 583333619 /nfs/dbraw/zinc/33/36/19/583333619.db2.gz DYVYEOUIGMGQKJ-UHFFFAOYSA-N 0 0 183.207 0.118 20 30 ACEDRN C=CCN(C)C(=O)/C=C\COC 867531081 583333639 /nfs/dbraw/zinc/33/36/39/583333639.db2.gz NVCJONLSHFIPBM-WAYWQWQTSA-N 0 0 169.224 0.833 20 30 ACEDRN O=C(NCC#CCO)OCCCF 867467910 583333784 /nfs/dbraw/zinc/33/37/84/583333784.db2.gz RIBCNMPWYNYVDK-UHFFFAOYSA-N 0 0 189.186 0.068 20 30 ACEDRN C#C[C@H](C)NC(=O)/C=C/COC 867502450 583333829 /nfs/dbraw/zinc/33/38/29/583333829.db2.gz XIBIUFSXAKAKSZ-GJIOHYHPSA-N 0 0 167.208 0.327 20 30 ACEDRN C#C[C@H](C)NC(=O)CCC1(O)CCC1 867500987 583333907 /nfs/dbraw/zinc/33/39/07/583333907.db2.gz ATYCEEGTOGRMFV-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN C#CC(=O)NO[C@@H]1CCCCO1 206792157 583334352 /nfs/dbraw/zinc/33/43/52/583334352.db2.gz LWGSOCPQRARNIR-MRVPVSSYSA-N 0 0 169.180 0.194 20 30 ACEDRN C#C[C@H](CC)NC(=O)/C=C/COC 867771542 583334369 /nfs/dbraw/zinc/33/43/69/583334369.db2.gz ZNSYAWFNDXSEGM-XCODYQFDSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCCOC(=O)NC1(C)COC1 867629469 583334399 /nfs/dbraw/zinc/33/43/99/583334399.db2.gz BCUNLPWZUPTTJJ-UHFFFAOYSA-N 0 0 183.207 0.525 20 30 ACEDRN C#C[C@@H](CC)NC(=O)/C=C\COC 867771540 583334444 /nfs/dbraw/zinc/33/44/44/583334444.db2.gz ZNSYAWFNDXSEGM-NMTCXDENSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCCOC(=O)N[C@H]1CCC[C@@H]1O 867677587 583334457 /nfs/dbraw/zinc/33/44/57/583334457.db2.gz QBOOOTSOSRYIDH-IUCAKERBSA-N 0 0 197.234 0.649 20 30 ACEDRN C#CCCOC(=O)N[C@H]1C[C@@H](CO)C1 867587133 583334518 /nfs/dbraw/zinc/33/45/18/583334518.db2.gz YOOMEPZABHMVNU-DTORHVGOSA-N 0 0 197.234 0.507 20 30 ACEDRN C#CCN(C)C(=O)CCC1(O)CCC1 867727626 583334536 /nfs/dbraw/zinc/33/45/36/583334536.db2.gz DJULCYGYSQGOJT-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#C[C@@H](CC)NC(=O)/C=C/COC 867771541 583334617 /nfs/dbraw/zinc/33/46/17/583334617.db2.gz ZNSYAWFNDXSEGM-UCUJLANTSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCCOC(=O)NN1CCCC1=O 867592448 583334635 /nfs/dbraw/zinc/33/46/35/583334635.db2.gz COFCUMNAECGNSS-UHFFFAOYSA-N 0 0 196.206 0.273 20 30 ACEDRN C#CC(=O)NO[C@H]1CCCCO1 206792198 583334778 /nfs/dbraw/zinc/33/47/78/583334778.db2.gz LWGSOCPQRARNIR-QMMMGPOBSA-N 0 0 169.180 0.194 20 30 ACEDRN C#C[C@H](CC)NC(=O)/C=C\COC 867771539 583334795 /nfs/dbraw/zinc/33/47/95/583334795.db2.gz ZNSYAWFNDXSEGM-ATJFRQLMSA-N 0 0 181.235 0.717 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)/C=C/COC 867840177 583335148 /nfs/dbraw/zinc/33/51/48/583335148.db2.gz RLUDCIMUAQVZAJ-XCODYQFDSA-N 0 0 181.235 0.669 20 30 ACEDRN COC/C=C\C(=O)NCCC#N 867873602 583335201 /nfs/dbraw/zinc/33/52/01/583335201.db2.gz JRRNGTYGSCYLRD-RQOWECAXSA-N 0 0 168.196 0.219 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CCCCO 867839423 583335224 /nfs/dbraw/zinc/33/52/24/583335224.db2.gz HSILLKCTYXEPEI-SECBINFHSA-N 0 0 183.251 0.629 20 30 ACEDRN COC/C=C/C(=O)NCCC#N 867873601 583335270 /nfs/dbraw/zinc/33/52/70/583335270.db2.gz JRRNGTYGSCYLRD-DUXPYHPUSA-N 0 0 168.196 0.219 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C1CSC1 867839997 583335298 /nfs/dbraw/zinc/33/52/98/583335298.db2.gz KVLYZTFTDYSNRI-ZETCQYMHSA-N 0 0 183.276 0.830 20 30 ACEDRN COC/C=C/C(=O)NCC1(C#N)CC1 867984453 583335306 /nfs/dbraw/zinc/33/53/06/583335306.db2.gz LKQAVZUMKFGSOS-NSCUHMNNSA-N 0 0 194.234 0.609 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C1CSC1 867839996 583335380 /nfs/dbraw/zinc/33/53/80/583335380.db2.gz KVLYZTFTDYSNRI-SSDOTTSWSA-N 0 0 183.276 0.830 20 30 ACEDRN COC/C=C\C(=O)NCC1(C#N)CC1 867984451 583335418 /nfs/dbraw/zinc/33/54/18/583335418.db2.gz LKQAVZUMKFGSOS-IHWYPQMZSA-N 0 0 194.234 0.609 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)/C=C\COC 867840175 583335520 /nfs/dbraw/zinc/33/55/20/583335520.db2.gz RLUDCIMUAQVZAJ-NMTCXDENSA-N 0 0 181.235 0.669 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)/C=C/COC 867840176 583335555 /nfs/dbraw/zinc/33/55/55/583335555.db2.gz RLUDCIMUAQVZAJ-UCUJLANTSA-N 0 0 181.235 0.669 20 30 ACEDRN N#CCCNC(=O)CCC1(O)CCC1 867873861 583335586 /nfs/dbraw/zinc/33/55/86/583335586.db2.gz RXZYKCXKNVXYBE-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)/C=C\COC 867840174 583335654 /nfs/dbraw/zinc/33/56/54/583335654.db2.gz RLUDCIMUAQVZAJ-ATJFRQLMSA-N 0 0 181.235 0.669 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CCCCO 867839424 583335681 /nfs/dbraw/zinc/33/56/81/583335681.db2.gz HSILLKCTYXEPEI-VIFPVBQESA-N 0 0 183.251 0.629 20 30 ACEDRN C#C[C@@H](NC(=O)/C=C/COC)C(C)C 868022081 583335891 /nfs/dbraw/zinc/33/58/91/583335891.db2.gz WZBUMZFVSSCAHB-VQCYPWCPSA-N 0 0 195.262 0.963 20 30 ACEDRN C#CCN(CC#N)C(=O)/C=C\COC 868040066 583336518 /nfs/dbraw/zinc/33/65/18/583336518.db2.gz PIFIKLYKZUDOMI-PLNGDYQASA-N 0 0 192.218 0.174 20 30 ACEDRN C#C[C@@H](NC(=O)/C=C\COC)C(C)C 868022080 583336573 /nfs/dbraw/zinc/33/65/73/583336573.db2.gz WZBUMZFVSSCAHB-JYESYGNLSA-N 0 0 195.262 0.963 20 30 ACEDRN C#C[C@H](NC(=O)/C=C\COC)C(C)C 868022079 583336791 /nfs/dbraw/zinc/33/67/91/583336791.db2.gz WZBUMZFVSSCAHB-GFVADAIESA-N 0 0 195.262 0.963 20 30 ACEDRN C#C[C@H](NC(=O)/C=C/COC)C(C)C 868022078 583336797 /nfs/dbraw/zinc/33/67/97/583336797.db2.gz WZBUMZFVSSCAHB-FGEFZZPRSA-N 0 0 195.262 0.963 20 30 ACEDRN C#CCN(CC#N)C(=O)/C=C/COC 868040078 583336926 /nfs/dbraw/zinc/33/69/26/583336926.db2.gz PIFIKLYKZUDOMI-SNAWJCMRSA-N 0 0 192.218 0.174 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC(C)=O)C(C)C 868596347 583337528 /nfs/dbraw/zinc/33/75/28/583337528.db2.gz AYXMSXVIOXAVEX-SECBINFHSA-N 0 0 199.250 0.359 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC(C)=O)C(C)C 868596348 583337566 /nfs/dbraw/zinc/33/75/66/583337566.db2.gz AYXMSXVIOXAVEX-VIFPVBQESA-N 0 0 199.250 0.359 20 30 ACEDRN C=CCONC(=O)c1nocc1C 868764080 583338253 /nfs/dbraw/zinc/33/82/53/583338253.db2.gz IRGORFXNJPEMAM-UHFFFAOYSA-N 0 0 182.179 0.830 20 30 ACEDRN CC#CC(=O)NCc1conc1C 868669390 583338384 /nfs/dbraw/zinc/33/83/84/583338384.db2.gz XLJCRZDKARSHTQ-UHFFFAOYSA-N 0 0 178.191 0.623 20 30 ACEDRN C=C(Cl)CN(CCO)CCOC 122298921 583338457 /nfs/dbraw/zinc/33/84/57/583338457.db2.gz JRGCCJNZZRKLAH-UHFFFAOYSA-N 0 0 193.674 0.680 20 30 ACEDRN C=CCONC(=O)CCC1(O)CCC1 868763598 583338612 /nfs/dbraw/zinc/33/86/12/583338612.db2.gz OUOCYSIKFXKVLI-UHFFFAOYSA-N 0 0 199.250 0.915 20 30 ACEDRN C=CCONC(=O)C1CSC1 868763398 583338865 /nfs/dbraw/zinc/33/88/65/583338865.db2.gz KATAXWAYEBCRAF-UHFFFAOYSA-N 0 0 173.237 0.583 20 30 ACEDRN C=CCONC(=O)c1conc1C 868763608 583338915 /nfs/dbraw/zinc/33/89/15/583338915.db2.gz OZWFTBBDFGCFTA-UHFFFAOYSA-N 0 0 182.179 0.830 20 30 ACEDRN CON=CC(=O)NCc1conc1C 868669243 583339073 /nfs/dbraw/zinc/33/90/73/583339073.db2.gz UTELLUMSNIBTED-UHFFFAOYSA-N 0 0 197.194 0.231 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C1CSC1 869153485 583339435 /nfs/dbraw/zinc/33/94/35/583339435.db2.gz CONIDVZHOICDNB-ZCFIWIBFSA-N 0 0 187.264 0.972 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1CCOC1=O 869097722 583339709 /nfs/dbraw/zinc/33/97/09/583339709.db2.gz MVDSYDPGSIOEJL-QMMMGPOBSA-N 0 0 195.218 0.078 20 30 ACEDRN C=CCCCC(=O)N[C@H]1CCOC1=O 869092624 583339766 /nfs/dbraw/zinc/33/97/66/583339766.db2.gz SRUCPIDJEZBLCU-QMMMGPOBSA-N 0 0 197.234 0.774 20 30 ACEDRN C#CCCCC(=O)N[C@H]1CCOC1=O 869096759 583339902 /nfs/dbraw/zinc/33/99/02/583339902.db2.gz QDMTYNKSFJSDPU-QMMMGPOBSA-N 0 0 195.218 0.222 20 30 ACEDRN C=C[C@H](C)ONC(=O)C1CSC1 869153483 583340115 /nfs/dbraw/zinc/34/01/15/583340115.db2.gz CONIDVZHOICDNB-LURJTMIESA-N 0 0 187.264 0.972 20 30 ACEDRN C=C(C)CONC(=O)C1CSC1 869154547 583340163 /nfs/dbraw/zinc/34/01/63/583340163.db2.gz VETZOQRHFUNWCD-UHFFFAOYSA-N 0 0 187.264 0.973 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@H]1CCOC1=O 869096883 583340177 /nfs/dbraw/zinc/34/01/77/583340177.db2.gz AYZRECSBXGUVPI-ZETCQYMHSA-N 0 0 197.234 0.630 20 30 ACEDRN C#CC(=O)Nc1nc(C2CC2)c[nH]1 869171637 583340551 /nfs/dbraw/zinc/34/05/51/583340551.db2.gz WXLLQHFQDNOERB-UHFFFAOYSA-N 0 0 175.191 0.859 20 30 ACEDRN C#CCONC(=O)CCC1(O)CCC1 869254698 583340719 /nfs/dbraw/zinc/34/07/19/583340719.db2.gz WYWRVBXWESJCST-UHFFFAOYSA-N 0 0 197.234 0.363 20 30 ACEDRN C=CCCONC(=O)C1CSC1 869282772 583341055 /nfs/dbraw/zinc/34/10/55/583341055.db2.gz RFOMBVIUQCDNIF-UHFFFAOYSA-N 0 0 187.264 0.973 20 30 ACEDRN C=CCCONC(=O)CCCCO 869282607 583341156 /nfs/dbraw/zinc/34/11/56/583341156.db2.gz OSEBKPZRLWBUEP-UHFFFAOYSA-N 0 0 187.239 0.773 20 30 ACEDRN CC1(C(=O)n2ncc(C#N)c2N)CC1 869367920 583341629 /nfs/dbraw/zinc/34/16/29/583341629.db2.gz CDHJEMBQJKNIFU-UHFFFAOYSA-N 0 0 190.206 0.777 20 30 ACEDRN Cn1cc(NC(=O)C#CC2CC2)cn1 869529870 583341756 /nfs/dbraw/zinc/34/17/56/583341756.db2.gz GLJAQVMAIWHSRV-UHFFFAOYSA-N 0 0 189.218 0.772 20 30 ACEDRN C#CCCC[N@@H+](C)CC(=O)[O-] 122543495 583342215 /nfs/dbraw/zinc/34/22/15/583342215.db2.gz BSZLOLFJTBRCFH-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN CC(C)(F)C(=O)n1ncc(C#N)c1N 869369157 583342225 /nfs/dbraw/zinc/34/22/25/583342225.db2.gz VOSJEYOPIJBZQC-UHFFFAOYSA-N 0 0 196.185 0.725 20 30 ACEDRN C#CCOC(=O)[C@@H](CC)NC(C)=O 869683468 583342638 /nfs/dbraw/zinc/34/26/38/583342638.db2.gz YLIRDSYEAQEQTI-MRVPVSSYSA-N 0 0 183.207 0.078 20 30 ACEDRN CC#CCOC(=O)[C@@H](CC)NC(C)=O 869676834 583342685 /nfs/dbraw/zinc/34/26/85/583342685.db2.gz GMODTZTZKYITSQ-SECBINFHSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCCOC(=O)[C@@H](CC)NC(C)=O 869677421 583342744 /nfs/dbraw/zinc/34/27/44/583342744.db2.gz QLHMXKQHGNWDPD-SECBINFHSA-N 0 0 197.234 0.468 20 30 ACEDRN CC[C@H](NC(C)=O)C(=O)O[C@@H](C)C#N 869677380 583342780 /nfs/dbraw/zinc/34/27/80/583342780.db2.gz PLBFLIKIIUPVGS-XPUUQOCRSA-N 0 0 198.222 0.356 20 30 ACEDRN CC#CCOC(=O)[C@H](CC)NC(C)=O 869676835 583342813 /nfs/dbraw/zinc/34/28/13/583342813.db2.gz GMODTZTZKYITSQ-VIFPVBQESA-N 0 0 197.234 0.468 20 30 ACEDRN C=CCOC(=O)[C@@H](CC)NC(C)=O 869677119 583342831 /nfs/dbraw/zinc/34/28/31/583342831.db2.gz KHNPOBPHXUFMLV-MRVPVSSYSA-N 0 0 185.223 0.630 20 30 ACEDRN C#CCCOC(=O)[C@H](CC)NC(C)=O 869677422 583342884 /nfs/dbraw/zinc/34/28/84/583342884.db2.gz QLHMXKQHGNWDPD-VIFPVBQESA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCOC(=O)[C@H](CC)NC(C)=O 869683469 583342922 /nfs/dbraw/zinc/34/29/22/583342922.db2.gz YLIRDSYEAQEQTI-QMMMGPOBSA-N 0 0 183.207 0.078 20 30 ACEDRN CC[C@@H](NC(C)=O)C(=O)O[C@@H](C)C#N 869677378 583342931 /nfs/dbraw/zinc/34/29/31/583342931.db2.gz PLBFLIKIIUPVGS-POYBYMJQSA-N 0 0 198.222 0.356 20 30 ACEDRN C=CCOC(=O)[C@H](CC)NC(C)=O 869677120 583342973 /nfs/dbraw/zinc/34/29/73/583342973.db2.gz KHNPOBPHXUFMLV-QMMMGPOBSA-N 0 0 185.223 0.630 20 30 ACEDRN CC[C@H](NC(C)=O)C(=O)O[C@H](C)C#N 869677379 583343202 /nfs/dbraw/zinc/34/32/02/583343202.db2.gz PLBFLIKIIUPVGS-SVRRBLITSA-N 0 0 198.222 0.356 20 30 ACEDRN CC[C@@H](NC(C)=O)C(=O)O[C@H](C)C#N 869677377 583343170 /nfs/dbraw/zinc/34/31/70/583343170.db2.gz PLBFLIKIIUPVGS-HTRCEHHLSA-N 0 0 198.222 0.356 20 30 ACEDRN CCOC(C)(C)C(=O)OCC#N 869766257 583343368 /nfs/dbraw/zinc/34/33/68/583343368.db2.gz ZCWDGNOWUZNEQB-UHFFFAOYSA-N 0 0 171.196 0.868 20 30 ACEDRN CCNC(=S)N1CCO[C@H](C#N)C1 122752125 583343525 /nfs/dbraw/zinc/34/35/25/583343525.db2.gz JUYDJDIQXRKSIC-SSDOTTSWSA-N 0 0 199.279 0.105 20 30 ACEDRN CCNC(=S)N1CCO[C@@H](C#N)C1 122752352 583343709 /nfs/dbraw/zinc/34/37/09/583343709.db2.gz JUYDJDIQXRKSIC-ZETCQYMHSA-N 0 0 199.279 0.105 20 30 ACEDRN C#CCOC(=O)C1(F)CCOCC1 869726615 583343854 /nfs/dbraw/zinc/34/38/54/583343854.db2.gz UKVHETOKTFKLBC-UHFFFAOYSA-N 0 0 186.182 0.682 20 30 ACEDRN C#CCOC(=O)C(C)(C)OCC 869765534 583343901 /nfs/dbraw/zinc/34/39/01/583343901.db2.gz MZJKWMAAWHCLFC-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN CCn1ncc(C(=O)OCC#N)c1C 869845495 583344221 /nfs/dbraw/zinc/34/42/21/583344221.db2.gz NJPGRCMXGXCHMT-UHFFFAOYSA-N 0 0 193.206 0.892 20 30 ACEDRN O=C(C#CC1CC1)N[C@H]1C[C@@H](CO)C1 869871502 583344439 /nfs/dbraw/zinc/34/44/39/583344439.db2.gz VTQYGMJEPWHWFQ-AOOOYVTPSA-N 0 0 193.246 0.287 20 30 ACEDRN C#CCCCC(=O)N[C@H]1C[C@@H](CO)C1 869871877 583344457 /nfs/dbraw/zinc/34/44/57/583344457.db2.gz JUXQZQXXRCRMHZ-AOOOYVTPSA-N 0 0 195.262 0.677 20 30 ACEDRN C=CCCCC(=O)N[C@H]1COC[C@H]1O 869936246 583344502 /nfs/dbraw/zinc/34/45/02/583344502.db2.gz AMOYXZXIQGQZII-DTWKUNHWSA-N 0 0 199.250 0.219 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1C[C@@H](CO)C1 869871636 583344806 /nfs/dbraw/zinc/34/48/06/583344806.db2.gz ZFBJDIODZAGETM-AOOOYVTPSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCNC(=O)NC1CCC1 122889132 583345233 /nfs/dbraw/zinc/34/52/33/583345233.db2.gz LEVUESMLADPHAU-UHFFFAOYSA-N 0 0 152.197 0.471 20 30 ACEDRN C#C[C@@H](C)OC(=O)/C=C/COC 870212078 583345244 /nfs/dbraw/zinc/34/52/44/583345244.db2.gz KXSQZHFIEWHYHH-HQZHTGGTSA-N 0 0 168.192 0.754 20 30 ACEDRN C#C[C@@H](C)OC(=O)/C=C\COC 870212079 583345261 /nfs/dbraw/zinc/34/52/61/583345261.db2.gz KXSQZHFIEWHYHH-RPSMYOMKSA-N 0 0 168.192 0.754 20 30 ACEDRN C#C[C@H](C)OC(=O)/C=C/COC 870212075 583345327 /nfs/dbraw/zinc/34/53/27/583345327.db2.gz KXSQZHFIEWHYHH-GJIOHYHPSA-N 0 0 168.192 0.754 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@@H](CC)NC(C)=O 870213164 583345344 /nfs/dbraw/zinc/34/53/44/583345344.db2.gz XTNGOFLRVZNYPS-VXNVDRBHSA-N 0 0 197.234 0.466 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@H](CC)NC(C)=O 870213162 583345480 /nfs/dbraw/zinc/34/54/80/583345480.db2.gz XTNGOFLRVZNYPS-CBAPKCEASA-N 0 0 197.234 0.466 20 30 ACEDRN C#CCNC(=O)c1cccc(F)n1 122948160 583345484 /nfs/dbraw/zinc/34/54/84/583345484.db2.gz HPCOQHMGXDTQDB-UHFFFAOYSA-N 0 0 178.166 0.584 20 30 ACEDRN C=CCOC(=O)[C@@]1(CC)CCNC1=O 870047542 583345499 /nfs/dbraw/zinc/34/54/99/583345499.db2.gz LVQRPBZQPHCYJM-JTQLQIEISA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCOC(=O)c1nocc1C 870163755 583345623 /nfs/dbraw/zinc/34/56/23/583345623.db2.gz DTYHPIGFAHJWIK-UHFFFAOYSA-N 0 0 165.148 0.773 20 30 ACEDRN C#CCOC(=O)[C@@]1(CC)CCNC1=O 870052458 583345625 /nfs/dbraw/zinc/34/56/25/583345625.db2.gz XHHDWYRSGWZLID-JTQLQIEISA-N 0 0 195.218 0.079 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H](CC)NC(C)=O 870213163 583345638 /nfs/dbraw/zinc/34/56/38/583345638.db2.gz XTNGOFLRVZNYPS-IONNQARKSA-N 0 0 197.234 0.466 20 30 ACEDRN C#CCOC(=O)[C@]1(CC)CCNC1=O 870052459 583345641 /nfs/dbraw/zinc/34/56/41/583345641.db2.gz XHHDWYRSGWZLID-SNVBAGLBSA-N 0 0 195.218 0.079 20 30 ACEDRN C=CCOC(=O)[C@]1(CC)CCNC1=O 870047543 583345672 /nfs/dbraw/zinc/34/56/72/583345672.db2.gz LVQRPBZQPHCYJM-SNVBAGLBSA-N 0 0 197.234 0.632 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@H](CC)NC(C)=O 870213161 583345681 /nfs/dbraw/zinc/34/56/81/583345681.db2.gz XTNGOFLRVZNYPS-APPZFPTMSA-N 0 0 197.234 0.466 20 30 ACEDRN C#C[C@H](C)OC(=O)/C=C\COC 870212081 583345731 /nfs/dbraw/zinc/34/57/31/583345731.db2.gz KXSQZHFIEWHYHH-SLGIHZDVSA-N 0 0 168.192 0.754 20 30 ACEDRN COC/C=C/C(=O)OC[C@H](C)C#N 870248339 583346160 /nfs/dbraw/zinc/34/61/60/583346160.db2.gz SXZANOKDTPYXNU-MPJRPATESA-N 0 0 183.207 0.892 20 30 ACEDRN COC/C=C\C(=O)OC[C@@H](C)C#N 870248342 583346178 /nfs/dbraw/zinc/34/61/78/583346178.db2.gz SXZANOKDTPYXNU-VEMNSZJBSA-N 0 0 183.207 0.892 20 30 ACEDRN COC/C=C/C(=O)OC[C@@H](C)C#N 870248340 583346550 /nfs/dbraw/zinc/34/65/50/583346550.db2.gz SXZANOKDTPYXNU-RTMURIBGSA-N 0 0 183.207 0.892 20 30 ACEDRN COC/C=C\C(=O)OC[C@H](C)C#N 870248341 583346554 /nfs/dbraw/zinc/34/65/54/583346554.db2.gz SXZANOKDTPYXNU-TUUFMJSCSA-N 0 0 183.207 0.892 20 30 ACEDRN N#Cc1cc(OCCO)ccc1N 123100698 583347138 /nfs/dbraw/zinc/34/71/38/583347138.db2.gz QEAIKECLDWRSCE-UHFFFAOYSA-N 0 0 178.191 0.512 20 30 ACEDRN CC(C)(C)C#CC(=O)NC1(C)COC1 870666433 583348140 /nfs/dbraw/zinc/34/81/40/583348140.db2.gz XFYQGDGNWMFFCK-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CC1(NC(=O)C#CC2CC2)COC1 870666051 583348153 /nfs/dbraw/zinc/34/81/53/583348153.db2.gz MGGQDMXTIQVYNN-UHFFFAOYSA-N 0 0 179.219 0.305 20 30 ACEDRN C#CCCCC(=O)NC1(C)COC1 870665754 583348349 /nfs/dbraw/zinc/34/83/49/583348349.db2.gz GYTDQCOTISWVLU-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN CC(C)C#CC(=O)NC1(C)COC1 870666056 583348368 /nfs/dbraw/zinc/34/83/68/583348368.db2.gz MHDKLZWNKGTNLI-UHFFFAOYSA-N 0 0 181.235 0.551 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1CCC[C@@H]1O 871114344 583350868 /nfs/dbraw/zinc/35/08/68/583350868.db2.gz XCHQHTFGBPXMGQ-UWVGGRQHSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCSCC(=O)N(CC)CC#N 888556185 583350684 /nfs/dbraw/zinc/35/06/84/583350684.db2.gz ROJHQOPPHSDKDM-UHFFFAOYSA-N 0 0 196.275 0.725 20 30 ACEDRN C=CCCC(=O)N[C@@](C)(CC)C(N)=O 888551769 583350786 /nfs/dbraw/zinc/35/07/86/583350786.db2.gz SJEJGSQIJRBOCE-JTQLQIEISA-N 0 0 198.266 0.723 20 30 ACEDRN C#CC(=O)N1CCC(C)(F)CC1 871074008 583350793 /nfs/dbraw/zinc/35/07/93/583350793.db2.gz DYRZRQBJIUIFJM-UHFFFAOYSA-N 0 0 169.199 0.970 20 30 ACEDRN CON=CC(=O)NCc1ccc(C)o1 871021929 583350984 /nfs/dbraw/zinc/35/09/84/583350984.db2.gz HZZHTHBDEPVKPS-UHFFFAOYSA-N 0 0 196.206 0.836 20 30 ACEDRN C#CCCCC(=O)N[C@H]1CCC[C@@H]1O 871113329 583350999 /nfs/dbraw/zinc/35/09/99/583350999.db2.gz OKRKDIJRWPMJNQ-UWVGGRQHSA-N 0 0 195.262 0.820 20 30 ACEDRN C=CCCC(=O)N[C@](C)(CC)C(N)=O 888551770 583351125 /nfs/dbraw/zinc/35/11/25/583351125.db2.gz SJEJGSQIJRBOCE-SNVBAGLBSA-N 0 0 198.266 0.723 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H]1C(F)(F)F 871206710 583351211 /nfs/dbraw/zinc/35/12/11/583351211.db2.gz MWEWORUXRNHTBZ-RFZPGFLSSA-N 0 0 177.125 0.687 20 30 ACEDRN C=C(CO)C(=O)NCc1ccc(C)o1 871022110 583351220 /nfs/dbraw/zinc/35/12/20/583351220.db2.gz OHVLQDJLBBDDQA-UHFFFAOYSA-N 0 0 195.218 0.753 20 30 ACEDRN O=C(C#CC1CC1)N[C@H]1CCC[C@@H]1O 871114416 583351234 /nfs/dbraw/zinc/35/12/34/583351234.db2.gz ZQQIBJFKADWYSH-UWVGGRQHSA-N 0 0 193.246 0.429 20 30 ACEDRN C=C(CO)C(=O)NCCOC(C)C 871238552 583352424 /nfs/dbraw/zinc/35/24/24/583352424.db2.gz STMSLPPXXMKYCM-UHFFFAOYSA-N 0 0 187.239 0.076 20 30 ACEDRN CC#CC(=O)NCCC(C)(C)OC 871257712 583352529 /nfs/dbraw/zinc/35/25/29/583352529.db2.gz AMQBRXARYNZKME-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCn1cc(C[C@@H](O)COC)nn1 871616993 583352825 /nfs/dbraw/zinc/35/28/25/583352825.db2.gz GEYUWKIBLKHRLI-SECBINFHSA-N 0 0 197.238 0.014 20 30 ACEDRN C#CCNC(=O)N[C@H]1CC12CCC2 871629767 583352986 /nfs/dbraw/zinc/35/29/86/583352986.db2.gz UVMRVGUIHGRULJ-QMMMGPOBSA-N 0 0 178.235 0.861 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CC12CCC2 871629764 583353437 /nfs/dbraw/zinc/35/34/37/583353437.db2.gz UVMRVGUIHGRULJ-MRVPVSSYSA-N 0 0 178.235 0.861 20 30 ACEDRN COCC#CCON=C(N)C1CCC1 871766698 583354833 /nfs/dbraw/zinc/35/48/33/583354833.db2.gz ZTAHFWWZBDPOBP-UHFFFAOYSA-N 0 0 196.250 0.935 20 30 ACEDRN C#CCOCCON=C(N)C1CCC1 871767553 583354847 /nfs/dbraw/zinc/35/48/47/583354847.db2.gz NRECNEAPIKGABU-UHFFFAOYSA-N 0 0 196.250 0.935 20 30 ACEDRN COc1ccc(NCCO)cc1C#N 871867051 583356409 /nfs/dbraw/zinc/35/64/09/583356409.db2.gz ZDABMNCVKNTKGB-UHFFFAOYSA-N 0 0 192.218 0.971 20 30 ACEDRN C#CCc1c(C)nn(CCO)c1C 871940837 583356936 /nfs/dbraw/zinc/35/69/36/583356936.db2.gz YMPMLPNMAZTTGX-UHFFFAOYSA-N 0 0 178.235 0.668 20 30 ACEDRN C#CCn1[n-]c(CCOC)cc1=O 871961107 583357733 /nfs/dbraw/zinc/35/77/33/583357733.db2.gz LSQNOFOBSNEQLK-UHFFFAOYSA-N 0 0 180.207 0.244 20 30 ACEDRN C#CCn1[n-]c2c(c1=O)CSCC2 871960865 583357781 /nfs/dbraw/zinc/35/77/81/583357781.db2.gz JLEFIWGDVRKASO-SSDOTTSWSA-N 0 0 194.259 0.571 20 30 ACEDRN C#CCn1[n-]c2c(c1=O)CC[C@@H]2C 871961748 583357803 /nfs/dbraw/zinc/35/78/03/583357803.db2.gz UOQYIWGMLOCZPO-YUMQZZPRSA-N 0 0 176.219 0.864 20 30 ACEDRN C#CCN1N=C(C)C[C@H](C)C1=O 871961328 583357817 /nfs/dbraw/zinc/35/78/17/583357817.db2.gz OUYQCKMUKQCWSV-ZETCQYMHSA-N 0 0 164.208 0.864 20 30 ACEDRN C#CCn1[n-]c(CC)cc1=O 871961624 583357840 /nfs/dbraw/zinc/35/78/40/583357840.db2.gz NHPZQICWBZJHQI-UHFFFAOYSA-N 0 0 150.181 0.618 20 30 ACEDRN C#CCn1[n-]c2c(c1=O)CSCC2 871960870 583357936 /nfs/dbraw/zinc/35/79/36/583357936.db2.gz JLEFIWGDVRKASO-ZETCQYMHSA-N 0 0 194.259 0.571 20 30 ACEDRN C#CCN1NC(=O)C[C@@](C)(CC)C1=O 871960952 583358035 /nfs/dbraw/zinc/35/80/35/583358035.db2.gz KJAPEZIQJZKECW-SNVBAGLBSA-N 0 0 194.234 0.299 20 30 ACEDRN C#CCN1N=C(C)C[C@@H](C)C1=O 871961326 583358134 /nfs/dbraw/zinc/35/81/34/583358134.db2.gz OUYQCKMUKQCWSV-SSDOTTSWSA-N 0 0 164.208 0.864 20 30 ACEDRN C#CCn1[n-]c2c(c1=O)CC[C@H]2C 871961747 583358208 /nfs/dbraw/zinc/35/82/08/583358208.db2.gz UOQYIWGMLOCZPO-SFYZADRCSA-N 0 0 176.219 0.864 20 30 ACEDRN C#CCn1[n-]c2c(c1=O)CC[C@@H]2C 871961746 583358245 /nfs/dbraw/zinc/35/82/45/583358245.db2.gz UOQYIWGMLOCZPO-JGVFFNPUSA-N 0 0 176.219 0.864 20 30 ACEDRN C#CCn1[n-]c2c(c1=O)CC[C@H]2C 871961745 583358263 /nfs/dbraw/zinc/35/82/63/583358263.db2.gz UOQYIWGMLOCZPO-HTQZYQBOSA-N 0 0 176.219 0.864 20 30 ACEDRN C#CCN1NC(=O)C[C@](C)(CC)C1=O 871960951 583358547 /nfs/dbraw/zinc/35/85/47/583358547.db2.gz KJAPEZIQJZKECW-JTQLQIEISA-N 0 0 194.234 0.299 20 30 ACEDRN C#CCn1[n-]c([C@@H]2CCOC2)cc1=O 871962162 583358883 /nfs/dbraw/zinc/35/88/83/583358883.db2.gz YGTJZWYTWXOINU-MRVPVSSYSA-N 0 0 192.218 0.244 20 30 ACEDRN C#CCN1N=C(C)CCC1=O 871962052 583358988 /nfs/dbraw/zinc/35/89/88/583358988.db2.gz WUTZBRDICKWDPW-UHFFFAOYSA-N 0 0 150.181 0.618 20 30 ACEDRN C#CCn1[n-]c([C@H]2CCOC2)cc1=O 871962163 583359119 /nfs/dbraw/zinc/35/91/19/583359119.db2.gz YGTJZWYTWXOINU-QMMMGPOBSA-N 0 0 192.218 0.244 20 30 ACEDRN C#CCn1nc(C(=O)OC)cc1C 871962031 583359442 /nfs/dbraw/zinc/35/94/42/583359442.db2.gz VJELAVQYNRVLDG-UHFFFAOYSA-N 0 0 178.191 0.611 20 30 ACEDRN Cc1nonc1CNCCC#N 872251189 583361307 /nfs/dbraw/zinc/36/13/07/583361307.db2.gz OVXJTAWCSKXHMZ-UHFFFAOYSA-N 0 0 166.184 0.381 20 30 ACEDRN CNC(=S)NN=C1CCC[C@H]1F 872325849 583362043 /nfs/dbraw/zinc/36/20/43/583362043.db2.gz JHYWXBQLEKRKGD-RXMQYKEDSA-N 0 0 189.259 0.958 20 30 ACEDRN C(=NN1CCOCC1)c1cnsc1 872326355 583362266 /nfs/dbraw/zinc/36/22/66/583362266.db2.gz GAZITMRWHYQQQI-UHFFFAOYSA-N 0 0 197.263 0.809 20 30 ACEDRN CNC(=S)NN=C1CCC[C@@H]1F 872325850 583362450 /nfs/dbraw/zinc/36/24/50/583362450.db2.gz JHYWXBQLEKRKGD-YFKPBYRVSA-N 0 0 189.259 0.958 20 30 ACEDRN CNC(=S)NN=C1CC[C@@H]2C[C@H]12 872326275 583362537 /nfs/dbraw/zinc/36/25/37/583362537.db2.gz XRZXUJREPMZZCF-RITPCOANSA-N 0 0 183.280 0.866 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cn(C)cn1 872355935 583363018 /nfs/dbraw/zinc/36/30/18/583363018.db2.gz UGDIMRYAKRIOHU-ZETCQYMHSA-N 0 0 196.254 0.115 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cn(C)cn1 872355934 583363067 /nfs/dbraw/zinc/36/30/67/583363067.db2.gz UGDIMRYAKRIOHU-SSDOTTSWSA-N 0 0 196.254 0.115 20 30 ACEDRN C[C@@H](CO)NN=C1CCC[C@H]1F 872355467 583363114 /nfs/dbraw/zinc/36/31/14/583363114.db2.gz JSQVEENBQYPNLW-NKWVEPMBSA-N 0 0 174.219 0.835 20 30 ACEDRN C[C@H](CO)NN=Cc1cnsc1 872355861 583363226 /nfs/dbraw/zinc/36/32/26/583363226.db2.gz RJNOLOLQVIDOEL-ZCFIWIBFSA-N 0 0 185.252 0.447 20 30 ACEDRN C[C@H](CO)NN=C1CCC[C@@H]1F 872355503 583363334 /nfs/dbraw/zinc/36/33/34/583363334.db2.gz JSQVEENBQYPNLW-RQJHMYQMSA-N 0 0 174.219 0.835 20 30 ACEDRN COCCON=C(C)c1cn(C)cn1 872355811 583363348 /nfs/dbraw/zinc/36/33/48/583363348.db2.gz PNECIKFCAINSGX-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN C[C@@H](CO)NN=Cc1cnsc1 872355860 583363506 /nfs/dbraw/zinc/36/35/06/583363506.db2.gz RJNOLOLQVIDOEL-LURJTMIESA-N 0 0 185.252 0.447 20 30 ACEDRN CON=C(C)c1cn(C)cn1 872341352 583363558 /nfs/dbraw/zinc/36/35/58/583363558.db2.gz OWBAMWPFDKOWLW-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN NC(=O)CON=C1CCC[C@@H]1F 872361808 583363635 /nfs/dbraw/zinc/36/36/35/583363635.db2.gz QXVDUHXERLSRMG-YFKPBYRVSA-N 0 0 174.175 0.366 20 30 ACEDRN C[C@@H](CO)NN=C1CCC[C@@H]1F 872355461 583363678 /nfs/dbraw/zinc/36/36/78/583363678.db2.gz JSQVEENBQYPNLW-BQBZGAKWSA-N 0 0 174.219 0.835 20 30 ACEDRN NC(=O)CON=C1CCC[C@H]1F 872361807 583363762 /nfs/dbraw/zinc/36/37/62/583363762.db2.gz QXVDUHXERLSRMG-RXMQYKEDSA-N 0 0 174.175 0.366 20 30 ACEDRN C[C@@H](CO)NN=C1CC[C@@H]2C[C@H]12 872355403 583363782 /nfs/dbraw/zinc/36/37/82/583363782.db2.gz IJHPCTBCKBLQGP-RNJXMRFFSA-N 0 0 168.240 0.743 20 30 ACEDRN C[C@H](CO)NN=C1CCC[C@H]1F 872355468 583363812 /nfs/dbraw/zinc/36/38/12/583363812.db2.gz JSQVEENBQYPNLW-RNFRBKRXSA-N 0 0 174.219 0.835 20 30 ACEDRN CCCn1cc(C=NOC)nn1 872341580 583363819 /nfs/dbraw/zinc/36/38/19/583363819.db2.gz UXKGOSPUCDSZQG-UHFFFAOYSA-N 0 0 168.200 0.668 20 30 ACEDRN C[C@H](CO)NN=C1CC[C@@H]2C[C@H]12 872355402 583363875 /nfs/dbraw/zinc/36/38/75/583363875.db2.gz IJHPCTBCKBLQGP-PRJMDXOYSA-N 0 0 168.240 0.743 20 30 ACEDRN CC[C@H](O)CNN=Cc1cnsc1 872374822 583364139 /nfs/dbraw/zinc/36/41/39/583364139.db2.gz KQAHXNRJJCWKFL-QMMMGPOBSA-N 0 0 199.279 0.838 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cnsc1 872374821 583364457 /nfs/dbraw/zinc/36/44/57/583364457.db2.gz KQAHXNRJJCWKFL-MRVPVSSYSA-N 0 0 199.279 0.838 20 30 ACEDRN O=C(NO)C(C1CC1)C1CC1 19458232 583364593 /nfs/dbraw/zinc/36/45/93/583364593.db2.gz SFCQSNOVGSURGJ-UHFFFAOYSA-N 0 0 155.197 0.928 20 30 ACEDRN C[C@@H](O)CNN=C1CCC[C@@H]1F 872377112 583364598 /nfs/dbraw/zinc/36/45/98/583364598.db2.gz BGYBZPSJTVJOPM-RQJHMYQMSA-N 0 0 174.219 0.835 20 30 ACEDRN CCCn1cc(C=NNC2CC2)nn1 872365192 583364610 /nfs/dbraw/zinc/36/46/10/583364610.db2.gz GQODKOWCMLBSMZ-UHFFFAOYSA-N 0 0 193.254 0.774 20 30 ACEDRN C#CCON=Cc1cn(CCC)nn1 872375143 583364617 /nfs/dbraw/zinc/36/46/17/583364617.db2.gz TWJLSCOHCYXMSA-UHFFFAOYSA-N 0 0 192.222 0.672 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1cnsc1 872370735 583364706 /nfs/dbraw/zinc/36/47/06/583364706.db2.gz DBTMBHPEJWREMD-QMMMGPOBSA-N 0 0 197.263 0.856 20 30 ACEDRN C=C(Cl)Cn1ncn(C)c1=O 124069637 583364717 /nfs/dbraw/zinc/36/47/17/583364717.db2.gz VCVPOEJKERMUPH-UHFFFAOYSA-N 0 0 173.603 0.334 20 30 ACEDRN C#CCON=C(C)c1cn(C)cn1 872374790 583364770 /nfs/dbraw/zinc/36/47/70/583364770.db2.gz JLTZWKRNHZVDPW-UHFFFAOYSA-N 0 0 177.207 0.794 20 30 ACEDRN Cn1nccc1C=NN1CCC1 872395883 583367974 /nfs/dbraw/zinc/36/79/74/583367974.db2.gz IFIZBLKNMMAWAY-UHFFFAOYSA-N 0 0 164.212 0.460 20 30 ACEDRN C=CCNN=Cc1cn(CCC)nn1 872374287 583364799 /nfs/dbraw/zinc/36/47/99/583364799.db2.gz ZIXVJCSETCFFEX-UHFFFAOYSA-N 0 0 193.254 0.798 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1cnsc1 872370734 583364841 /nfs/dbraw/zinc/36/48/41/583364841.db2.gz DBTMBHPEJWREMD-MRVPVSSYSA-N 0 0 197.263 0.856 20 30 ACEDRN C[C@H](O)CNN=Cc1cnsc1 872377871 583365112 /nfs/dbraw/zinc/36/51/12/583365112.db2.gz MYHXLNYVIHSIDL-LURJTMIESA-N 0 0 185.252 0.447 20 30 ACEDRN C#CCNN=C(C)c1cn(C)cn1 872379942 583365162 /nfs/dbraw/zinc/36/51/62/583365162.db2.gz RNMQYTFVZQKVID-UHFFFAOYSA-N 0 0 176.223 0.367 20 30 ACEDRN C[C@H](O)CNN=C1CCC[C@@H]1F 872377109 583365203 /nfs/dbraw/zinc/36/52/03/583365203.db2.gz BGYBZPSJTVJOPM-BQBZGAKWSA-N 0 0 174.219 0.835 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cn(C)cn1 872377511 583365233 /nfs/dbraw/zinc/36/52/33/583365233.db2.gz GMXWRMQHYDVRKD-SSDOTTSWSA-N 0 0 196.254 0.115 20 30 ACEDRN C[C@H](O)CNN=C1CC[C@@H]2C[C@H]12 872377399 583365273 /nfs/dbraw/zinc/36/52/73/583365273.db2.gz DUUUARVMKYYXPU-RNJXMRFFSA-N 0 0 168.240 0.743 20 30 ACEDRN C[C@@H](O)CNN=Cc1cnsc1 872377872 583365459 /nfs/dbraw/zinc/36/54/59/583365459.db2.gz MYHXLNYVIHSIDL-ZCFIWIBFSA-N 0 0 185.252 0.447 20 30 ACEDRN C[C@@H](O)CNN=C1CCC[C@H]1F 872377111 583365463 /nfs/dbraw/zinc/36/54/63/583365463.db2.gz BGYBZPSJTVJOPM-RNFRBKRXSA-N 0 0 174.219 0.835 20 30 ACEDRN OCCNN=C1CCC[C@H]1F 872379028 583365507 /nfs/dbraw/zinc/36/55/07/583365507.db2.gz VEUUPKZZJHFKRG-ZCFIWIBFSA-N 0 0 160.192 0.446 20 30 ACEDRN C[C@@H](CO)N(C)N=Cc1cnsc1 872385081 583365560 /nfs/dbraw/zinc/36/55/60/583365560.db2.gz RWAWEKAIDNLDFN-ZETCQYMHSA-N 0 0 199.279 0.790 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cn(C)cn1 872377513 583365621 /nfs/dbraw/zinc/36/56/21/583365621.db2.gz GMXWRMQHYDVRKD-ZETCQYMHSA-N 0 0 196.254 0.115 20 30 ACEDRN C#CCNN=C1CC[C@@H]2C[C@H]12 872380188 583365637 /nfs/dbraw/zinc/36/56/37/583365637.db2.gz WMCZHHNVCGTPLC-SFYZADRCSA-N 0 0 148.209 0.995 20 30 ACEDRN C[C@H](CO)N(C)N=Cc1cnsc1 872385080 583365652 /nfs/dbraw/zinc/36/56/52/583365652.db2.gz RWAWEKAIDNLDFN-SSDOTTSWSA-N 0 0 199.279 0.790 20 30 ACEDRN C[C@@H](O)CN(C)N=Cc1cnsc1 872381295 583365678 /nfs/dbraw/zinc/36/56/78/583365678.db2.gz LBZRFKJPAKNTDS-SSDOTTSWSA-N 0 0 199.279 0.790 20 30 ACEDRN C[C@@H](O)CNN=C1CC[C@@H]2C[C@H]12 872377398 583365692 /nfs/dbraw/zinc/36/56/92/583365692.db2.gz DUUUARVMKYYXPU-PRJMDXOYSA-N 0 0 168.240 0.743 20 30 ACEDRN OCCNN=Cc1cnsc1 872378744 583365800 /nfs/dbraw/zinc/36/58/00/583365800.db2.gz OOQNZWCOEIVNTP-UHFFFAOYSA-N 0 0 171.225 0.059 20 30 ACEDRN C[C@H](O)CNN=C1CCC[C@H]1F 872377110 583365851 /nfs/dbraw/zinc/36/58/51/583365851.db2.gz BGYBZPSJTVJOPM-NKWVEPMBSA-N 0 0 174.219 0.835 20 30 ACEDRN OCCNN=C1CC[C@@H]2C[C@H]12 872378826 583365898 /nfs/dbraw/zinc/36/58/98/583365898.db2.gz QYTOTHLEEAGTIN-RQJHMYQMSA-N 0 0 154.213 0.354 20 30 ACEDRN OCCNN=C1CCC[C@@H]1F 872379027 583365930 /nfs/dbraw/zinc/36/59/30/583365930.db2.gz VEUUPKZZJHFKRG-LURJTMIESA-N 0 0 160.192 0.446 20 30 ACEDRN C[C@H](O)CN(C)N=Cc1cnsc1 872381296 583365934 /nfs/dbraw/zinc/36/59/34/583365934.db2.gz LBZRFKJPAKNTDS-ZETCQYMHSA-N 0 0 199.279 0.790 20 30 ACEDRN C#CCNN=Cc1cn(CCC)nn1 872379747 583365947 /nfs/dbraw/zinc/36/59/47/583365947.db2.gz JXHRYQWDJOZURB-UHFFFAOYSA-N 0 0 191.238 0.245 20 30 ACEDRN O=C1OCCN1N=Cc1cnsc1 872392874 583366265 /nfs/dbraw/zinc/36/62/65/583366265.db2.gz BCYPJZMIHGIJJW-UHFFFAOYSA-N 0 0 197.219 0.929 20 30 ACEDRN C1CNC(N=NC2CC[C@H]3C[C@@H]23)=N1 872385364 583366379 /nfs/dbraw/zinc/36/63/79/583366379.db2.gz FHYYPCAYNBODNJ-NKWVEPMBSA-N 0 0 178.239 0.321 20 30 ACEDRN CCN(CCO)N=Cc1cnsc1 872385543 583366630 /nfs/dbraw/zinc/36/66/30/583366630.db2.gz YPSUHTMPLIXASH-UHFFFAOYSA-N 0 0 199.279 0.791 20 30 ACEDRN COCCOCC(C)=NN1CCC1 872397314 583366655 /nfs/dbraw/zinc/36/66/55/583366655.db2.gz WVFVYQVRZKOGFU-UHFFFAOYSA-N 0 0 186.255 0.731 20 30 ACEDRN CCn1cncc1C=NN1CCC1 872398368 583366671 /nfs/dbraw/zinc/36/66/71/583366671.db2.gz PTFPPHXECHSWME-UHFFFAOYSA-N 0 0 178.239 0.943 20 30 ACEDRN F[C@@H]1CCCC1N=NC1=NCCN1 872385268 583366675 /nfs/dbraw/zinc/36/66/75/583366675.db2.gz DGSUERLJGVWWOP-ZCFIWIBFSA-N 0 0 184.218 0.413 20 30 ACEDRN F[C@H]1CCCC1N=NC1=NCCN1 872385267 583366702 /nfs/dbraw/zinc/36/67/02/583366702.db2.gz DGSUERLJGVWWOP-LURJTMIESA-N 0 0 184.218 0.413 20 30 ACEDRN CC(C)(O)CNN=Cc1cnsc1 872390963 583366899 /nfs/dbraw/zinc/36/68/99/583366899.db2.gz DGGGDQAHCHUVHN-UHFFFAOYSA-N 0 0 199.279 0.838 20 30 ACEDRN C[C@@H]1OCCC1=NN1CCC1 872397486 583367169 /nfs/dbraw/zinc/36/71/69/583367169.db2.gz RWJUJGYMORVVIZ-ZETCQYMHSA-N 0 0 154.213 0.857 20 30 ACEDRN CC(C[C@@H]1CCC(=O)N1)=NN1CCC1 872397091 583367329 /nfs/dbraw/zinc/36/73/29/583367329.db2.gz JCDAZDORAYIRMW-VIFPVBQESA-N 0 0 195.266 0.737 20 30 ACEDRN C[C@@H]1CC(=NN2CCC2)CN1C 872397167 583367425 /nfs/dbraw/zinc/36/74/25/583367425.db2.gz OHPKSBGPHZODLP-MRVPVSSYSA-N 0 0 167.256 0.772 20 30 ACEDRN CC(C[C@H]1CCC(=O)N1)=NN1CCC1 872397090 583367455 /nfs/dbraw/zinc/36/74/55/583367455.db2.gz JCDAZDORAYIRMW-SECBINFHSA-N 0 0 195.266 0.737 20 30 ACEDRN C(=NN1CCC1)c1ncc[nH]1 872396482 583367471 /nfs/dbraw/zinc/36/74/71/583367471.db2.gz JBRAAOGIYAGOAX-UHFFFAOYSA-N 0 0 150.185 0.449 20 30 ACEDRN C1CN(N=C2CCOC2)C1 872396331 583367585 /nfs/dbraw/zinc/36/75/85/583367585.db2.gz CVHHNAUYWAVJCH-UHFFFAOYSA-N 0 0 140.186 0.468 20 30 ACEDRN C(=NN1CCC1)c1cc[nH]n1 872396524 583367619 /nfs/dbraw/zinc/36/76/19/583367619.db2.gz CUAUZUSIDOFDED-UHFFFAOYSA-N 0 0 150.185 0.449 20 30 ACEDRN Cn1cc(C=NN2CCC2)cn1 872395979 583367627 /nfs/dbraw/zinc/36/76/27/583367627.db2.gz MTLOZYZSCQWKCK-UHFFFAOYSA-N 0 0 164.212 0.460 20 30 ACEDRN OC1CCC(=NN2CCC2)CC1 872396743 583367638 /nfs/dbraw/zinc/36/76/38/583367638.db2.gz CZTDGNAOPZZHNZ-UHFFFAOYSA-N 0 0 168.240 0.983 20 30 ACEDRN CCn1cc(C=NN2CCC2)cn1 872396478 583367662 /nfs/dbraw/zinc/36/76/62/583367662.db2.gz JBIFEWNBOUBJMU-UHFFFAOYSA-N 0 0 178.239 0.943 20 30 ACEDRN CC(C)n1cc(C=NN2CCC2)nn1 872397192 583367842 /nfs/dbraw/zinc/36/78/42/583367842.db2.gz JSFCIMTZICWLHS-UHFFFAOYSA-N 0 0 193.254 0.899 20 30 ACEDRN C[C@H]1CC(=NN2CCC2)CN1C 872397168 583367865 /nfs/dbraw/zinc/36/78/65/583367865.db2.gz OHPKSBGPHZODLP-QMMMGPOBSA-N 0 0 167.256 0.772 20 30 ACEDRN CC(=NN1CCC1)c1cnn(C)c1 872397065 583367913 /nfs/dbraw/zinc/36/79/13/583367913.db2.gz SBOXVPSYQUYVDA-UHFFFAOYSA-N 0 0 178.239 0.850 20 30 ACEDRN CC(=NN1CCC1)c1cn(C)nn1 872398039 583368088 /nfs/dbraw/zinc/36/80/88/583368088.db2.gz BBYQUTVAUNFSGB-UHFFFAOYSA-N 0 0 179.227 0.245 20 30 ACEDRN CC(=NN1CCC1)c1cc[nH]n1 872398285 583368148 /nfs/dbraw/zinc/36/81/48/583368148.db2.gz MHULIOSWKLSMHB-UHFFFAOYSA-N 0 0 164.212 0.839 20 30 ACEDRN Cc1cc(C=NN2CCC2)nn1C 872398288 583368182 /nfs/dbraw/zinc/36/81/82/583368182.db2.gz MTAWJJJKBMVMQT-UHFFFAOYSA-N 0 0 178.239 0.768 20 30 ACEDRN CON1CCC(=NN2CCC2)CC1 872398022 583368199 /nfs/dbraw/zinc/36/81/99/583368199.db2.gz ANWBBVYATKUQKN-UHFFFAOYSA-N 0 0 183.255 0.705 20 30 ACEDRN CCn1nccc1C=NN1CCC1 872397887 583368226 /nfs/dbraw/zinc/36/82/26/583368226.db2.gz ZNEPYKLCRPDAIU-UHFFFAOYSA-N 0 0 178.239 0.943 20 30 ACEDRN Cn1cc(C=NN2CCC2)c(=O)[nH]1 872398175 583368330 /nfs/dbraw/zinc/36/83/30/583368330.db2.gz IJWPRTKJLLUITQ-UHFFFAOYSA-N 0 0 180.211 0.165 20 30 ACEDRN Cn1ccc(C=NN2CCC2)n1 872398513 583368345 /nfs/dbraw/zinc/36/83/45/583368345.db2.gz UDOGJNNOBHCFDI-UHFFFAOYSA-N 0 0 164.212 0.460 20 30 ACEDRN CC(=NN1CCC1)c1cnn(C)n1 872398324 583368365 /nfs/dbraw/zinc/36/83/65/583368365.db2.gz OGNHQPOPWALGPR-UHFFFAOYSA-N 0 0 179.227 0.245 20 30 ACEDRN Cc1cc(C=NN2CCC2)n(C)n1 872398018 583368413 /nfs/dbraw/zinc/36/84/13/583368413.db2.gz AJYVZOOTFQXNJV-UHFFFAOYSA-N 0 0 178.239 0.768 20 30 ACEDRN Cn1cnc(C=NN2CCC2)c1 872397803 583368416 /nfs/dbraw/zinc/36/84/16/583368416.db2.gz UMJDLSMDUNSMPO-UHFFFAOYSA-N 0 0 164.212 0.460 20 30 ACEDRN CC(=NN1CCC1)c1ccn(C)n1 872398394 583368419 /nfs/dbraw/zinc/36/84/19/583368419.db2.gz RCVICUVWCJQAQH-UHFFFAOYSA-N 0 0 178.239 0.850 20 30 ACEDRN C[C@@H]1CC(=NN2CCC2)c2ncnn21 872398068 583368421 /nfs/dbraw/zinc/36/84/21/583368421.db2.gz CATIJUQWISDKKH-SSDOTTSWSA-N 0 0 191.238 0.653 20 30 ACEDRN COCc1cc(C=NN2CCC2)no1 872397588 583368428 /nfs/dbraw/zinc/36/84/28/583368428.db2.gz PJKVVMHAOJEMAV-UHFFFAOYSA-N 0 0 195.222 0.861 20 30 ACEDRN O=c1ccc(C=NN2CCC2)c[nH]1 872398362 583368451 /nfs/dbraw/zinc/36/84/51/583368451.db2.gz PLUDSWNWRUVQAW-UHFFFAOYSA-N 0 0 177.207 0.827 20 30 ACEDRN CCO[C@@H]1CC(=NN2CCC2)[C@H]1OC 872398242 583368471 /nfs/dbraw/zinc/36/84/71/583368471.db2.gz KZIDRKVVMQTWTB-NXEZZACHSA-N 0 0 198.266 0.872 20 30 ACEDRN CCn1nncc1C=NN1CCC1 872398102 583368593 /nfs/dbraw/zinc/36/85/93/583368593.db2.gz DJCBMCLXCPSMBA-UHFFFAOYSA-N 0 0 179.227 0.338 20 30 ACEDRN CC(=NN1CCC1)c1ncc[nH]1 872397945 583368600 /nfs/dbraw/zinc/36/86/00/583368600.db2.gz XETHLDFGEXANCD-UHFFFAOYSA-N 0 0 164.212 0.839 20 30 ACEDRN CC(=NN1CCC1)c1ccc(=O)[nH]n1 872397735 583368675 /nfs/dbraw/zinc/36/86/75/583368675.db2.gz RJXJVUOWZGEHQT-UHFFFAOYSA-N 0 0 192.222 0.612 20 30 ACEDRN C#CCn1ccnc1C=NN1CCC1 872397992 583368695 /nfs/dbraw/zinc/36/86/95/583368695.db2.gz ZJPRMGLVDHIFSO-UHFFFAOYSA-N 0 0 188.234 0.556 20 30 ACEDRN O=S1CCC(=NN2CCC2)CC1 872397629 583368703 /nfs/dbraw/zinc/36/87/03/583368703.db2.gz STNGWGNFLGYZCQ-UHFFFAOYSA-N 0 0 186.280 0.591 20 30 ACEDRN C[C@H]1CC(=NN2CCC2)c2ncnn21 872398069 583368706 /nfs/dbraw/zinc/36/87/06/583368706.db2.gz CATIJUQWISDKKH-ZETCQYMHSA-N 0 0 191.238 0.653 20 30 ACEDRN C[C@@H]1CC(=NN2CCC2)CO1 872398322 583368725 /nfs/dbraw/zinc/36/87/25/583368725.db2.gz OFCONCXKSOTFLY-SSDOTTSWSA-N 0 0 154.213 0.857 20 30 ACEDRN Cc1nnsc1C=NN1CCC1 872398158 583368728 /nfs/dbraw/zinc/36/87/28/583368728.db2.gz HHMDIXPQEVITGK-UHFFFAOYSA-N 0 0 182.252 0.886 20 30 ACEDRN COCCC(COC)=NN1CCC1 872397599 583368753 /nfs/dbraw/zinc/36/87/53/583368753.db2.gz PUKMFZTWSIOSNQ-UHFFFAOYSA-N 0 0 186.255 0.731 20 30 ACEDRN Nc1ncc(C=NN2CCC2)cn1 872397639 583368769 /nfs/dbraw/zinc/36/87/69/583368769.db2.gz TUMZFGDGGDVBMI-UHFFFAOYSA-N 0 0 177.211 0.098 20 30 ACEDRN Cn1cncc1C=NN1CCC1 872397646 583368789 /nfs/dbraw/zinc/36/87/89/583368789.db2.gz UBPJQNYWZCLCSR-UHFFFAOYSA-N 0 0 164.212 0.460 20 30 ACEDRN CC(=NN1CCC1)c1cnnn1C 872398166 583368803 /nfs/dbraw/zinc/36/88/03/583368803.db2.gz HREUUFBYPRWBTG-UHFFFAOYSA-N 0 0 179.227 0.245 20 30 ACEDRN COc1nccc(C=NN2CCC2)n1 872398295 583368838 /nfs/dbraw/zinc/36/88/38/583368838.db2.gz NEORHOQSJVBBBH-UHFFFAOYSA-N 0 0 192.222 0.525 20 30 ACEDRN CCn1nnc(C)c1C=NN1CCC1 872398628 583368979 /nfs/dbraw/zinc/36/89/79/583368979.db2.gz ZXUSMCCOINTOTK-UHFFFAOYSA-N 0 0 193.254 0.646 20 30 ACEDRN O=C1CCC(=NN2CCC2)CCN1 872398578 583369063 /nfs/dbraw/zinc/36/90/63/583369063.db2.gz XTSMMJYJMKWZAF-UHFFFAOYSA-N 0 0 181.239 0.348 20 30 ACEDRN CCCn1cc(C=NN2CCC2)nn1 872398731 583369082 /nfs/dbraw/zinc/36/90/82/583369082.db2.gz FPAXOPHSSJKAPH-UHFFFAOYSA-N 0 0 193.254 0.728 20 30 ACEDRN Cc1cc(N=NC2COC2)nc(N)n1 872421589 583369096 /nfs/dbraw/zinc/36/90/96/583369096.db2.gz PLGCUGFPZMDZTL-UHFFFAOYSA-N 0 0 193.210 0.165 20 30 ACEDRN CC(=NN1CCC1)c1c[nH]cn1 872398803 583369306 /nfs/dbraw/zinc/36/93/06/583369306.db2.gz IOBFMLBWAHOQPJ-UHFFFAOYSA-N 0 0 164.212 0.839 20 30 ACEDRN CC(=NN1CCC1)c1ccncn1 872398620 583369249 /nfs/dbraw/zinc/36/92/49/583369249.db2.gz ZKLYAKSAFBIOTF-UHFFFAOYSA-N 0 0 176.223 0.906 20 30 ACEDRN Cc1ncc(C=NN2CCC2)n1C 872398677 583369321 /nfs/dbraw/zinc/36/93/21/583369321.db2.gz BLVDLRFSAXSJBU-UHFFFAOYSA-N 0 0 178.239 0.768 20 30 ACEDRN Cc1cc(C=NN[C@@H]2CCOC2)no1 872415467 583369329 /nfs/dbraw/zinc/36/93/29/583369329.db2.gz HSFXQXYGLUIJEA-MRVPVSSYSA-N 0 0 195.222 0.695 20 30 ACEDRN CC(=NN1CCC1)c1ncccn1 872398553 583369334 /nfs/dbraw/zinc/36/93/34/583369334.db2.gz WIOFCUUGUOUGQB-UHFFFAOYSA-N 0 0 176.223 0.906 20 30 ACEDRN N#Cc1cccc(C=NN2CCC2)n1 872398602 583369377 /nfs/dbraw/zinc/36/93/77/583369377.db2.gz YTAPMKICRURLJR-UHFFFAOYSA-N 0 0 186.218 0.993 20 30 ACEDRN Cc1cc(C=NN[C@H]2CCOC2)no1 872415469 583369544 /nfs/dbraw/zinc/36/95/44/583369544.db2.gz HSFXQXYGLUIJEA-QMMMGPOBSA-N 0 0 195.222 0.695 20 30 ACEDRN Cc1cnc(C=NN[C@@H]2CCOC2)o1 872415347 583369726 /nfs/dbraw/zinc/36/97/26/583369726.db2.gz GATFFNIZHLZNJK-MRVPVSSYSA-N 0 0 195.222 0.695 20 30 ACEDRN CC(Cn1cncn1)=NN1CCC1 872399045 583369739 /nfs/dbraw/zinc/36/97/39/583369739.db2.gz SVZYBLHZDXBRRV-UHFFFAOYSA-N 0 0 179.227 0.360 20 30 ACEDRN Cc1cnc(C=NN[C@H]2CCOC2)o1 872415348 583369761 /nfs/dbraw/zinc/36/97/61/583369761.db2.gz GATFFNIZHLZNJK-QMMMGPOBSA-N 0 0 195.222 0.695 20 30 ACEDRN C#CCCOC(=O)NC[C@H]1C[C@H](O)C1 872579974 583369795 /nfs/dbraw/zinc/36/97/95/583369795.db2.gz LKXHWZPZIMHEJO-KYZUINATSA-N 0 0 197.234 0.507 20 30 ACEDRN Cc1c[nH]nc1C=NN1CCC1 872398615 583369833 /nfs/dbraw/zinc/36/98/33/583369833.db2.gz ZBBZBMKBWVUWPZ-UHFFFAOYSA-N 0 0 164.212 0.758 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](CC)C(C)=O 873395664 583373704 /nfs/dbraw/zinc/37/37/04/583373704.db2.gz LZJUCNLXCWDUPN-YUMQZZPRSA-N 0 0 186.207 0.444 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](CC)C(C)=O 873395663 583373808 /nfs/dbraw/zinc/37/38/08/583373808.db2.gz LZJUCNLXCWDUPN-SFYZADRCSA-N 0 0 186.207 0.444 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](CC)C(C)=O 873395661 583373977 /nfs/dbraw/zinc/37/39/77/583373977.db2.gz LZJUCNLXCWDUPN-HTQZYQBOSA-N 0 0 186.207 0.444 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](CC)C(C)=O 873395662 583374443 /nfs/dbraw/zinc/37/44/43/583374443.db2.gz LZJUCNLXCWDUPN-JGVFFNPUSA-N 0 0 186.207 0.444 20 30 ACEDRN C=C(Cl)CNC(=O)c1cnccn1 124600429 583375234 /nfs/dbraw/zinc/37/52/34/583375234.db2.gz OACHPITYRJWHCH-UHFFFAOYSA-N 0 0 197.625 0.959 20 30 ACEDRN CCc1cc(C(=O)OCC#N)n(C)n1 873477690 583375416 /nfs/dbraw/zinc/37/54/16/583375416.db2.gz PYKGNNAPVXHSRM-UHFFFAOYSA-N 0 0 193.206 0.663 20 30 ACEDRN C=C(Cl)CNC(=O)c1ccn[nH]1 124636830 583375745 /nfs/dbraw/zinc/37/57/45/583375745.db2.gz KBTKFFIRGZINPE-UHFFFAOYSA-N 0 0 185.614 0.892 20 30 ACEDRN C=C(Cl)CNC(=O)Cn1cccn1 124606309 583375847 /nfs/dbraw/zinc/37/58/47/583375847.db2.gz XJMIAUTXWMEMDQ-UHFFFAOYSA-N 0 0 199.641 0.752 20 30 ACEDRN C=C(Cl)CNC(=O)c1ccnn1C 124636330 583375876 /nfs/dbraw/zinc/37/58/76/583375876.db2.gz YMNLQMKHQGOAMU-UHFFFAOYSA-N 0 0 199.641 0.902 20 30 ACEDRN C=C(Cl)CNC(=O)COCC 124628152 583376024 /nfs/dbraw/zinc/37/60/24/583376024.db2.gz LMPFZTRETCOCCD-UHFFFAOYSA-N 0 0 177.631 0.892 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H](C)OC 124611239 583376051 /nfs/dbraw/zinc/37/60/51/583376051.db2.gz DVDHJRGAZJADIW-LURJTMIESA-N 0 0 177.631 0.890 20 30 ACEDRN C=C(Cl)CNC(=O)c1cn[nH]c1 124623366 583376057 /nfs/dbraw/zinc/37/60/57/583376057.db2.gz SODIABFOQYXXIC-UHFFFAOYSA-N 0 0 185.614 0.892 20 30 ACEDRN C=C(Cl)CNC(=O)COC 124620505 583376067 /nfs/dbraw/zinc/37/60/67/583376067.db2.gz REGKIFBTPFPPOO-UHFFFAOYSA-N 0 0 163.604 0.502 20 30 ACEDRN C=C(Cl)CNC(=O)[C@@H]1CCOC1 124622152 583376164 /nfs/dbraw/zinc/37/61/64/583376164.db2.gz ZHMVBNXLUXUFTB-SSDOTTSWSA-N 0 0 189.642 0.892 20 30 ACEDRN C=C(Cl)CNC(=O)c1cn[nH]n1 124632166 583376397 /nfs/dbraw/zinc/37/63/97/583376397.db2.gz ASCVLMGBJDMREA-UHFFFAOYSA-N 0 0 186.602 0.287 20 30 ACEDRN C=C(Cl)CNC(=O)CCOC 124631627 583376439 /nfs/dbraw/zinc/37/64/39/583376439.db2.gz VGYJLXDVXHBYIH-UHFFFAOYSA-N 0 0 177.631 0.892 20 30 ACEDRN C=C(Cl)CNC(=O)[C@@H](C)OC 124611457 583376536 /nfs/dbraw/zinc/37/65/36/583376536.db2.gz DVDHJRGAZJADIW-ZCFIWIBFSA-N 0 0 177.631 0.890 20 30 ACEDRN C=C(Cl)CNC(=O)c1cnn(C)c1 124625038 583376552 /nfs/dbraw/zinc/37/65/52/583376552.db2.gz LRIXERDEOSJPOW-UHFFFAOYSA-N 0 0 199.641 0.902 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H]1CCOC1 124622394 583376572 /nfs/dbraw/zinc/37/65/72/583376572.db2.gz ZHMVBNXLUXUFTB-ZETCQYMHSA-N 0 0 189.642 0.892 20 30 ACEDRN C#CCNC(=O)c1[nH]cnc1C 873821789 583377615 /nfs/dbraw/zinc/37/76/15/583377615.db2.gz PYGWSNJPSUHIRU-UHFFFAOYSA-N 0 0 163.180 0.081 20 30 ACEDRN Cn1ccc(CNCCC#N)n1 124736513 583378371 /nfs/dbraw/zinc/37/83/71/583378371.db2.gz ZEEVULAECPTMSE-UHFFFAOYSA-N 0 0 164.212 0.423 20 30 ACEDRN C=C(Cl)CNS(=O)(=O)N(C)C 124827142 583378897 /nfs/dbraw/zinc/37/88/97/583378897.db2.gz LCNGXIUHWOWJKN-UHFFFAOYSA-N 0 0 198.675 0.135 20 30 ACEDRN C=C(Cl)CNS(C)(=O)=O 124827378 583379419 /nfs/dbraw/zinc/37/94/19/583379419.db2.gz WEUKHMJYZOACLZ-UHFFFAOYSA-N 0 0 169.633 0.288 20 30 ACEDRN C#CCN(CC)C(=O)[C@H]1C[C@@H](O)C1 874167882 583380297 /nfs/dbraw/zinc/38/02/97/583380297.db2.gz ZLGSZCYABWZTLV-DTORHVGOSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCN(CC)C(=O)c1[nH]cnc1C 874163910 583380615 /nfs/dbraw/zinc/38/06/15/583380615.db2.gz BAWXNKZLXHUYRO-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN COC(OC)C(=O)NC1(C#N)CCC1 874215283 583380941 /nfs/dbraw/zinc/38/09/41/583380941.db2.gz NNCISUNIHCVEET-UHFFFAOYSA-N 0 0 198.222 0.168 20 30 ACEDRN CNC(=O)C#Cc1ccccc1 20442932 583381634 /nfs/dbraw/zinc/38/16/34/583381634.db2.gz WMLZTJQPQOEYDL-UHFFFAOYSA-N 0 0 159.188 0.784 20 30 ACEDRN C=C(Cl)CNC(=O)c1cnc[nH]1 125094829 583382022 /nfs/dbraw/zinc/38/20/22/583382022.db2.gz WNJCIHBQBDFSBJ-UHFFFAOYSA-N 0 0 185.614 0.892 20 30 ACEDRN C=C(Cl)CNC(=O)NC 125155053 583382309 /nfs/dbraw/zinc/38/23/09/583382309.db2.gz XAIAURLXEVHNRT-UHFFFAOYSA-N 0 0 148.593 0.668 20 30 ACEDRN CON=CC(=O)N[C@@H]1CC12CCC2 874779931 583382594 /nfs/dbraw/zinc/38/25/94/583382594.db2.gz KITHBSFKQRCCQE-SSDOTTSWSA-N 0 0 182.223 0.677 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H]1CC12CCC2 874777018 583382730 /nfs/dbraw/zinc/38/27/30/583382730.db2.gz IEFUSJRICFXIAI-PSASIEDQSA-N 0 0 195.262 0.982 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H]1CC12CCC2 874777020 583382799 /nfs/dbraw/zinc/38/27/99/583382799.db2.gz IEFUSJRICFXIAI-WCBMZHEXSA-N 0 0 195.262 0.982 20 30 ACEDRN CON=CC(=O)N[C@H]1CC12CCC2 874779932 583382856 /nfs/dbraw/zinc/38/28/56/583382856.db2.gz KITHBSFKQRCCQE-ZETCQYMHSA-N 0 0 182.223 0.677 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC12CCC2 874777475 583382985 /nfs/dbraw/zinc/38/29/85/583382985.db2.gz FEOVSDWPWWNKCE-JGVFFNPUSA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC12CCC2 874777477 583382992 /nfs/dbraw/zinc/38/29/92/583382992.db2.gz FEOVSDWPWWNKCE-YUMQZZPRSA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1CC12CCC2 874777021 583383042 /nfs/dbraw/zinc/38/30/42/583383042.db2.gz IEFUSJRICFXIAI-WPRPVWTQSA-N 0 0 195.262 0.982 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CC12CCC2 874777476 583383059 /nfs/dbraw/zinc/38/30/59/583383059.db2.gz FEOVSDWPWWNKCE-SFYZADRCSA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CC12CCC2 874777474 583383079 /nfs/dbraw/zinc/38/30/79/583383079.db2.gz FEOVSDWPWWNKCE-HTQZYQBOSA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1CC12CCC2 874777019 583383126 /nfs/dbraw/zinc/38/31/26/583383126.db2.gz IEFUSJRICFXIAI-SCZZXKLOSA-N 0 0 195.262 0.982 20 30 ACEDRN C#CC(=O)N1CCCC[C@@H]1C(=O)OC 125344540 583383732 /nfs/dbraw/zinc/38/37/32/583383732.db2.gz JJYXWJWKBWJNAG-MRVPVSSYSA-N 0 0 195.218 0.174 20 30 ACEDRN C#CCNC(=O)NC(C)(C)C(C)(C)O 875009804 583383769 /nfs/dbraw/zinc/38/37/69/583383769.db2.gz WZCTVRGFBMCATC-UHFFFAOYSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCCCNC(=O)NC1(C)COC1 875320629 583383830 /nfs/dbraw/zinc/38/38/30/583383830.db2.gz WOPZIQPHAPNSAP-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN C=CCSc1nnc(CC)n1N 20842977 583383841 /nfs/dbraw/zinc/38/38/41/583383841.db2.gz MCERUAHHWMUDPS-UHFFFAOYSA-N 0 0 184.268 0.832 20 30 ACEDRN C#CCCCNC(=O)N1CC=CC1 875320736 583384016 /nfs/dbraw/zinc/38/40/16/583384016.db2.gz YLPWNYKEUIMGAN-UHFFFAOYSA-N 0 0 178.235 0.981 20 30 ACEDRN C#CCOCCNC(=O)N1CC=CC1 875484587 583384106 /nfs/dbraw/zinc/38/41/06/583384106.db2.gz CSGAJJAFEFLNCU-UHFFFAOYSA-N 0 0 194.234 0.218 20 30 ACEDRN C#CC(=O)N(CC=C)CC(=O)OCC 125362110 583384304 /nfs/dbraw/zinc/38/43/04/583384304.db2.gz YFTSDKORVAUKMN-UHFFFAOYSA-N 0 0 195.218 0.197 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H]1C[C@H](O)C1 875724769 583384576 /nfs/dbraw/zinc/38/45/76/583384576.db2.gz YXTVBLIGVWJGJH-CIUDSAMLSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H]1C[C@@H](O)C1 875721782 583384589 /nfs/dbraw/zinc/38/45/89/583384589.db2.gz YXTVBLIGVWJGJH-HLTSFMKQSA-N 0 0 196.250 0.078 20 30 ACEDRN C=CCCNC(=O)NC[C@H]1C[C@H](O)C1 875724926 583384595 /nfs/dbraw/zinc/38/45/95/583384595.db2.gz JPPMDTQWVYQMPB-KYZUINATSA-N 0 0 198.266 0.633 20 30 ACEDRN C#C[C@H](C)NC(=O)N(CC)OCC 875718270 583384601 /nfs/dbraw/zinc/38/46/01/583384601.db2.gz ATXDRDLRARKPML-QMMMGPOBSA-N 0 0 184.239 0.991 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N1CC=CC1 875594640 583384650 /nfs/dbraw/zinc/38/46/50/583384650.db2.gz RLMUOHCJLRIKBM-VIFPVBQESA-N 0 0 178.235 0.980 20 30 ACEDRN C=CCONC(=O)N1CC=CC1 875649513 583384678 /nfs/dbraw/zinc/38/46/78/583384678.db2.gz QJYXFANRRXEWKQ-UHFFFAOYSA-N 0 0 168.196 0.685 20 30 ACEDRN C#CCCC[N@@H+](CCOC)CC(=O)[O-] 125501079 583384783 /nfs/dbraw/zinc/38/47/83/583384783.db2.gz AHDYVOKEQTUKCF-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H]1C[C@H](O)C1 875724770 583384853 /nfs/dbraw/zinc/38/48/53/583384853.db2.gz YXTVBLIGVWJGJH-IWSPIJDZSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1(C)COC1 875720847 583384882 /nfs/dbraw/zinc/38/48/82/583384882.db2.gz QMHCJNDOVBVYAG-SSDOTTSWSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H]1C[C@@H](CO)C1 875719181 583384886 /nfs/dbraw/zinc/38/48/86/583384886.db2.gz HFNIZNHPJISLNL-HLTSFMKQSA-N 0 0 196.250 0.078 20 30 ACEDRN CCON(CC)C(=O)NCCC#N 875540530 583384928 /nfs/dbraw/zinc/38/49/28/583384928.db2.gz AIRNTRBPARIGAY-UHFFFAOYSA-N 0 0 185.227 0.883 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)NCCC#N)C1 875540264 583384942 /nfs/dbraw/zinc/38/49/42/583384942.db2.gz QJHHUMAKFYOKIV-ZKCHVHJHSA-N 0 0 197.238 0.377 20 30 ACEDRN C#CCCCn1cccnc1=O 125502124 583384978 /nfs/dbraw/zinc/38/49/78/583384978.db2.gz JWIRCWYNVIWRHQ-UHFFFAOYSA-N 0 0 162.192 0.657 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(CC)OCC 875718268 583385028 /nfs/dbraw/zinc/38/50/28/583385028.db2.gz ATXDRDLRARKPML-MRVPVSSYSA-N 0 0 184.239 0.991 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC1(C)COC1 875594616 583385039 /nfs/dbraw/zinc/38/50/39/583385039.db2.gz QWWYKIXMVGKILF-QMMMGPOBSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](CC)NC(=O)N1CC=CC1 875594639 583385053 /nfs/dbraw/zinc/38/50/53/583385053.db2.gz RLMUOHCJLRIKBM-SECBINFHSA-N 0 0 178.235 0.980 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1(C)COC1 875720848 583385068 /nfs/dbraw/zinc/38/50/68/583385068.db2.gz QMHCJNDOVBVYAG-ZETCQYMHSA-N 0 0 182.223 0.096 20 30 ACEDRN C=CCONC(=O)NC1(C)COC1 875649803 583385084 /nfs/dbraw/zinc/38/50/84/583385084.db2.gz YHYOOFLGUBIXGA-UHFFFAOYSA-N 0 0 186.211 0.192 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1C[C@@H](CO)C1 875719182 583385097 /nfs/dbraw/zinc/38/50/97/583385097.db2.gz HFNIZNHPJISLNL-XHNCKOQMSA-N 0 0 196.250 0.078 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC1(C)COC1 875594615 583385164 /nfs/dbraw/zinc/38/51/64/583385164.db2.gz QWWYKIXMVGKILF-MRVPVSSYSA-N 0 0 196.250 0.486 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H]1C[C@@H](O)C1 875721784 583385168 /nfs/dbraw/zinc/38/51/68/583385168.db2.gz YXTVBLIGVWJGJH-XHNCKOQMSA-N 0 0 196.250 0.078 20 30 ACEDRN N#CCCNC(=O)N[C@H]1CCC[C@@H]1O 875540983 583385216 /nfs/dbraw/zinc/38/52/16/583385216.db2.gz PRQULYVLYWKAHN-YUMQZZPRSA-N 0 0 197.238 0.113 20 30 ACEDRN C#CCNC(=O)C[N@@H+]1C[C@@H](C)C[C@@H]1C 125691167 583385655 /nfs/dbraw/zinc/38/56/55/583385655.db2.gz PADCNCINIGOXIT-UWVGGRQHSA-N 0 0 194.278 0.466 20 30 ACEDRN C#CCNC(=O)C[N@@H+]1C[C@H](C)C[C@H]1C 125691398 583385900 /nfs/dbraw/zinc/38/59/00/583385900.db2.gz PADCNCINIGOXIT-NXEZZACHSA-N 0 0 194.278 0.466 20 30 ACEDRN C#CCNC(=O)C[N@@H+]1C[C@@H](C)C[C@H]1C 125691620 583385984 /nfs/dbraw/zinc/38/59/84/583385984.db2.gz PADCNCINIGOXIT-VHSXEESVSA-N 0 0 194.278 0.466 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1C[C@H](OC)C1 875902847 583386246 /nfs/dbraw/zinc/38/62/46/583386246.db2.gz BHLCEMJLJYFVBT-KYZUINATSA-N 0 0 196.250 0.438 20 30 ACEDRN N#CCCNCc1ccc(=O)[nH]c1 877482444 583393707 /nfs/dbraw/zinc/39/37/07/583393707.db2.gz ANBSNWCEEQBKKN-UHFFFAOYSA-N 0 0 177.207 0.790 20 30 ACEDRN N#CCCNCc1cccc(C#N)n1 877483405 583393927 /nfs/dbraw/zinc/39/39/27/583393927.db2.gz MPXHWOQVHOTYNQ-UHFFFAOYSA-N 0 0 186.218 0.957 20 30 ACEDRN C#CCNC(=O)c1cc(C(F)F)n[nH]1 877966302 583401475 /nfs/dbraw/zinc/40/14/75/583401475.db2.gz GMHVBAMDWISDTQ-UHFFFAOYSA-N 0 0 199.160 0.710 20 30 ACEDRN C=CC(C)(C)CC(=O)NCC(=O)NC 877965573 583401569 /nfs/dbraw/zinc/40/15/69/583401569.db2.gz XPFAZNNSLDPWTK-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=CC(C)(C)CC(=O)NCCO 877968685 583401576 /nfs/dbraw/zinc/40/15/76/583401576.db2.gz QCLYXVXUPUABEL-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN C#CCNC(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21 877966774 583401756 /nfs/dbraw/zinc/40/17/56/583401756.db2.gz VMUONPGBEZQPDH-LPEHRKFASA-N 0 0 193.246 0.551 20 30 ACEDRN C#CCNC(=O)c1cnc(C2CC2)o1 877966115 583401842 /nfs/dbraw/zinc/40/18/42/583401842.db2.gz AHCIGYUHVNSXNT-UHFFFAOYSA-N 0 0 190.202 0.915 20 30 ACEDRN C=CC(C)(C)CC(=O)NCC(=O)OC 878002754 583402456 /nfs/dbraw/zinc/40/24/56/583402456.db2.gz JOLMIUCAPVSKRB-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CC(C)(C)CC(=O)N[C@@H](C)C(N)=O 877994403 583402887 /nfs/dbraw/zinc/40/28/87/583402887.db2.gz FKUMWIMYLJGODG-ZETCQYMHSA-N 0 0 198.266 0.579 20 30 ACEDRN C=CCN(CC(C)=O)CC(=O)OCC 878001097 583403155 /nfs/dbraw/zinc/40/31/55/583403155.db2.gz MTCRKURQMDGEMT-UHFFFAOYSA-N 0 0 199.250 0.627 20 30 ACEDRN C[C@H]1CCc2n[nH]cc2[C@@H]1C(=O)NO 878096547 583404828 /nfs/dbraw/zinc/40/48/28/583404828.db2.gz SZQJTYWXBKABSO-YLWLKBPMSA-N 0 0 195.222 0.581 20 30 ACEDRN C[C@H]1CCc2n[nH]cc2[C@H]1C(=O)NO 878096545 583404738 /nfs/dbraw/zinc/40/47/38/583404738.db2.gz SZQJTYWXBKABSO-XNCJUZBTSA-N 0 0 195.222 0.581 20 30 ACEDRN O=C(NO)c1ncc2n1CCCC2 878093198 583404897 /nfs/dbraw/zinc/40/48/97/583404897.db2.gz DMPJFUDJCIGPFY-UHFFFAOYSA-N 0 0 181.195 0.338 20 30 ACEDRN C=CC(C)(C)CC(=O)NCC(N)=O 878110773 583405057 /nfs/dbraw/zinc/40/50/57/583405057.db2.gz MZOHOCPUPMDTNE-UHFFFAOYSA-N 0 0 184.239 0.190 20 30 ACEDRN Cc1ccn(C[C@@H](C)C(=O)NO)n1 878092944 583405095 /nfs/dbraw/zinc/40/50/95/583405095.db2.gz AGQPPDDWMHRGHC-ZCFIWIBFSA-N 0 0 183.211 0.333 20 30 ACEDRN O=C(NO)c1cnc(C2CC2)o1 878095692 583405135 /nfs/dbraw/zinc/40/51/35/583405135.db2.gz AZKIBEXKFKWJDR-UHFFFAOYSA-N 0 0 168.152 0.671 20 30 ACEDRN C[C@@H]1CCc2n[nH]cc2[C@H]1C(=O)NO 878096546 583405522 /nfs/dbraw/zinc/40/55/22/583405522.db2.gz SZQJTYWXBKABSO-XRGYYRRGSA-N 0 0 195.222 0.581 20 30 ACEDRN CCn1ncc(C(=O)NO)c1C1CC1 878095821 583405537 /nfs/dbraw/zinc/40/55/37/583405537.db2.gz FSBGJNWUERBRPL-UHFFFAOYSA-N 0 0 195.222 0.899 20 30 ACEDRN O=C(NO)c1ccnn1CC1CCC1 878096330 583405608 /nfs/dbraw/zinc/40/56/08/583405608.db2.gz PEMGRWCRDVQCMW-UHFFFAOYSA-N 0 0 195.222 0.802 20 30 ACEDRN C[C@@H]1CCc2n[nH]cc2[C@@H]1C(=O)NO 878096544 583405636 /nfs/dbraw/zinc/40/56/36/583405636.db2.gz SZQJTYWXBKABSO-SVGQVSJJSA-N 0 0 195.222 0.581 20 30 ACEDRN Cc1ccn(C[C@H](C)C(=O)NO)n1 878092943 583405387 /nfs/dbraw/zinc/40/53/87/583405387.db2.gz AGQPPDDWMHRGHC-LURJTMIESA-N 0 0 183.211 0.333 20 30 ACEDRN O=C(NO)c1cnn(CC2CC2)c1 878093547 583405687 /nfs/dbraw/zinc/40/56/87/583405687.db2.gz IHDDFTVZYQFCJP-UHFFFAOYSA-N 0 0 181.195 0.412 20 30 ACEDRN C#CCN(CC#CC)CC(C)=O 878135896 583405949 /nfs/dbraw/zinc/40/59/49/583405949.db2.gz PBICEJRBDPCUAD-UHFFFAOYSA-N 0 0 163.220 0.534 20 30 ACEDRN C=CC(C)(C)CC(=O)NCCC(N)=O 878238609 583407547 /nfs/dbraw/zinc/40/75/47/583407547.db2.gz YXNMYIOBRDAJDY-UHFFFAOYSA-N 0 0 198.266 0.580 20 30 ACEDRN C=CC(C)(C)CC(=O)N(C)CC(N)=O 878229983 583407666 /nfs/dbraw/zinc/40/76/66/583407666.db2.gz BZZFDFDFCKDDRD-UHFFFAOYSA-N 0 0 198.266 0.532 20 30 ACEDRN C#CCCN1CCN(CC(C)=O)CC1 878313979 583408528 /nfs/dbraw/zinc/40/85/28/583408528.db2.gz OLHDUMAKNAJHQS-UHFFFAOYSA-N 0 0 194.278 0.216 20 30 ACEDRN C#C[C@@H](NCC(C)=O)[C@H]1CCCO1 878453572 583410651 /nfs/dbraw/zinc/41/06/51/583410651.db2.gz MKCVNAIQELSPHK-NXEZZACHSA-N 0 0 181.235 0.346 20 30 ACEDRN C#C[C@H](NCC(C)=O)[C@@H]1CCCO1 878453573 583410682 /nfs/dbraw/zinc/41/06/82/583410682.db2.gz MKCVNAIQELSPHK-UWVGGRQHSA-N 0 0 181.235 0.346 20 30 ACEDRN C[C@@H](NC(=O)NCC#CCO)C1CC1 878424558 583410783 /nfs/dbraw/zinc/41/07/83/583410783.db2.gz ZZGDYZNOBIDWOL-MRVPVSSYSA-N 0 0 196.250 0.080 20 30 ACEDRN C#C[C@@H](NCC(C)=O)[C@@H]1CCCO1 878453575 583410963 /nfs/dbraw/zinc/41/09/63/583410963.db2.gz MKCVNAIQELSPHK-ZJUUUORDSA-N 0 0 181.235 0.346 20 30 ACEDRN C[C@H](NC(=O)NCC#CCO)C1CC1 878424559 583411186 /nfs/dbraw/zinc/41/11/86/583411186.db2.gz ZZGDYZNOBIDWOL-QMMMGPOBSA-N 0 0 196.250 0.080 20 30 ACEDRN C#C[C@H](NCC(C)=O)[C@H]1CCCO1 878453574 583411200 /nfs/dbraw/zinc/41/12/00/583411200.db2.gz MKCVNAIQELSPHK-VHSXEESVSA-N 0 0 181.235 0.346 20 30 ACEDRN C#CCN(CC(C)=O)C1CC1 878434382 583411254 /nfs/dbraw/zinc/41/12/54/583411254.db2.gz LGCGIFUVXLSXLP-UHFFFAOYSA-N 0 0 151.209 0.673 20 30 ACEDRN C#CC(C)(C)N(C)CC(C)=O 878514608 583412143 /nfs/dbraw/zinc/41/21/43/583412143.db2.gz XCFUIPOCGPGVHX-UHFFFAOYSA-N 0 0 153.225 0.919 20 30 ACEDRN COC(=O)/C(C)=C/CN[C@H](C)CC#N 878819014 583414148 /nfs/dbraw/zinc/41/41/48/583414148.db2.gz XWQLAMFNXLDPBK-WHXYTISESA-N 0 0 196.250 0.997 20 30 ACEDRN C[C@@H](CC#N)NCc1cnsn1 878819938 583414182 /nfs/dbraw/zinc/41/41/82/583414182.db2.gz FNJQPLWCBJFBMB-LURJTMIESA-N 0 0 182.252 0.930 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N[C@@H](C)CC#N 878817224 583414207 /nfs/dbraw/zinc/41/42/07/583414207.db2.gz PZPFZQFKCRQRBB-DTWKUNHWSA-N 0 0 193.250 0.016 20 30 ACEDRN C[C@H](CC#N)NCc1cnsn1 878819939 583414225 /nfs/dbraw/zinc/41/42/25/583414225.db2.gz FNJQPLWCBJFBMB-ZCFIWIBFSA-N 0 0 182.252 0.930 20 30 ACEDRN C[C@@H](CC#N)NCCN1CCOC1=O 878816095 583414238 /nfs/dbraw/zinc/41/42/38/583414238.db2.gz CLUTWMCKNJPEJJ-QMMMGPOBSA-N 0 0 197.238 0.330 20 30 ACEDRN C[C@H](CC#N)NCCN1CCOC1=O 878816094 583414248 /nfs/dbraw/zinc/41/42/48/583414248.db2.gz CLUTWMCKNJPEJJ-MRVPVSSYSA-N 0 0 197.238 0.330 20 30 ACEDRN C#CCNC(=O)[C@H](C)N[C@@H](C)CC#N 878817225 583414309 /nfs/dbraw/zinc/41/43/09/583414309.db2.gz PZPFZQFKCRQRBB-IUCAKERBSA-N 0 0 193.250 0.016 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N[C@H](C)CC#N 878817226 583414402 /nfs/dbraw/zinc/41/44/02/583414402.db2.gz PZPFZQFKCRQRBB-RKDXNWHRSA-N 0 0 193.250 0.016 20 30 ACEDRN C[C@H](CC#N)NCC1OCCO1 878819738 583414521 /nfs/dbraw/zinc/41/45/21/583414521.db2.gz BNDKORUWFVLOEZ-SSDOTTSWSA-N 0 0 170.212 0.251 20 30 ACEDRN C[C@@H](CC#N)NCC1OCCO1 878819739 583414586 /nfs/dbraw/zinc/41/45/86/583414586.db2.gz BNDKORUWFVLOEZ-ZETCQYMHSA-N 0 0 170.212 0.251 20 30 ACEDRN COC(=O)/C(C)=C/CN[C@@H](C)CC#N 878819011 583414663 /nfs/dbraw/zinc/41/46/63/583414663.db2.gz XWQLAMFNXLDPBK-QRJSTWQJSA-N 0 0 196.250 0.997 20 30 ACEDRN COC(=O)/C(C)=C\CN[C@H](C)CC#N 878819010 583414695 /nfs/dbraw/zinc/41/46/95/583414695.db2.gz XWQLAMFNXLDPBK-BZJXQOFCSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCNC(=O)[C@H](C)N[C@H](C)CC#N 878817223 583414826 /nfs/dbraw/zinc/41/48/26/583414826.db2.gz PZPFZQFKCRQRBB-BDAKNGLRSA-N 0 0 193.250 0.016 20 30 ACEDRN COC(=O)/C(C)=C\CN[C@@H](C)CC#N 878819013 583414829 /nfs/dbraw/zinc/41/48/29/583414829.db2.gz XWQLAMFNXLDPBK-RDOCRHDPSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCCN1CCO[C@H](OC)C1 878970172 583416247 /nfs/dbraw/zinc/41/62/47/583416247.db2.gz JYQWENOEWHVDBK-VIFPVBQESA-N 0 0 169.224 0.314 20 30 ACEDRN C#CCCN1CCO[C@@H](OC)C1 878970171 583416286 /nfs/dbraw/zinc/41/62/86/583416286.db2.gz JYQWENOEWHVDBK-SECBINFHSA-N 0 0 169.224 0.314 20 30 ACEDRN C#CCCCN1CCO[C@H](OC)C1 878970177 583416314 /nfs/dbraw/zinc/41/63/14/583416314.db2.gz JZOSPPAXKDHDFA-JTQLQIEISA-N 0 0 183.251 0.705 20 30 ACEDRN C#CCCCN1CCO[C@@H](OC)C1 878970178 583416319 /nfs/dbraw/zinc/41/63/19/583416319.db2.gz JZOSPPAXKDHDFA-SNVBAGLBSA-N 0 0 183.251 0.705 20 30 ACEDRN C#CCN(C)Cc1c[nH]nc1C 879185525 583417166 /nfs/dbraw/zinc/41/71/66/583417166.db2.gz PQHDCNLBUYTGBG-UHFFFAOYSA-N 0 0 163.224 0.783 20 30 ACEDRN C#CCNC(=O)c1cccc2c[nH]nc12 879131840 583417314 /nfs/dbraw/zinc/41/73/14/583417314.db2.gz GSGNUSUVHVRRTR-UHFFFAOYSA-N 0 0 199.213 0.926 20 30 ACEDRN C#Cc1ccc(C(=O)NO)nc1 209846403 583417466 /nfs/dbraw/zinc/41/74/66/583417466.db2.gz XKUXILFODXKMJN-UHFFFAOYSA-N 0 0 162.148 0.182 20 30 ACEDRN N#CCNC(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21 879174120 583417493 /nfs/dbraw/zinc/41/74/93/583417493.db2.gz ZGLWIKUQLRARQU-XHNCKOQMSA-N 0 0 194.234 0.441 20 30 ACEDRN C=CC(C)(C)CC(=O)N1CC(O)C1 879218299 583417512 /nfs/dbraw/zinc/41/75/12/583417512.db2.gz LAGBDCYGZKVLGZ-UHFFFAOYSA-N 0 0 183.251 0.792 20 30 ACEDRN C#CCN1C[C@@H]2C[C@H]1CN2CC#C 879354006 583418370 /nfs/dbraw/zinc/41/83/70/583418370.db2.gz PCDFYVJQNWLWIJ-QWRGUYRKSA-N 0 0 174.247 0.011 20 30 ACEDRN C=C1CC[NH+](CC(=O)[O-])CC1 209962790 583418380 /nfs/dbraw/zinc/41/83/80/583418380.db2.gz CWHZFHIMZDFYDS-UHFFFAOYSA-N 0 0 155.197 0.723 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1C[C@H]2C[C@H]2C1 888778574 583421288 /nfs/dbraw/zinc/42/12/88/583421288.db2.gz GLYSIEWSFVUHGZ-HLTSFMKQSA-N 0 0 193.250 0.807 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1C[C@H]2C[C@H]2C1 888778577 583421744 /nfs/dbraw/zinc/42/17/44/583421744.db2.gz GLYSIEWSFVUHGZ-XHNCKOQMSA-N 0 0 193.250 0.807 20 30 ACEDRN C#CCN(C)c1cc(C)[nH]n1 879746707 583422661 /nfs/dbraw/zinc/42/26/61/583422661.db2.gz NDAOVDDMSWILBT-UHFFFAOYSA-N 0 0 149.197 0.788 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NCC(F)F 879757334 583422804 /nfs/dbraw/zinc/42/28/04/583422804.db2.gz AFPUVPAZOXLCGF-LURJTMIESA-N 0 0 190.193 0.915 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NCC(F)F 879757335 583422814 /nfs/dbraw/zinc/42/28/14/583422814.db2.gz AFPUVPAZOXLCGF-ZCFIWIBFSA-N 0 0 190.193 0.915 20 30 ACEDRN C#CCNC(=O)[C@@H](C)N(CC)OCC 879794681 583422888 /nfs/dbraw/zinc/42/28/88/583422888.db2.gz PKGONVXDCDNJCE-SECBINFHSA-N 0 0 198.266 0.398 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(CC)OCC 879799684 583423134 /nfs/dbraw/zinc/42/31/34/583423134.db2.gz QTMUFJSBRDXGDY-QMMMGPOBSA-N 0 0 187.239 0.987 20 30 ACEDRN C#CC(C)(C)NC(=O)NCC(F)F 879759127 583423179 /nfs/dbraw/zinc/42/31/79/583423179.db2.gz CDOFZRPORYEQFO-UHFFFAOYSA-N 0 0 190.193 0.963 20 30 ACEDRN C=CCNC(=O)CN(CC)OCC 879794784 583423210 /nfs/dbraw/zinc/42/32/10/583423210.db2.gz JLCPIQFPYCPTBL-UHFFFAOYSA-N 0 0 186.255 0.562 20 30 ACEDRN C#CCOCCN(C)c1cc(C)[nH]n1 879747058 583423254 /nfs/dbraw/zinc/42/32/54/583423254.db2.gz SREFTYIGEREWJF-UHFFFAOYSA-N 0 0 193.250 0.804 20 30 ACEDRN C#CCN(CC)C(=O)NCC(F)F 879760421 583423286 /nfs/dbraw/zinc/42/32/86/583423286.db2.gz BDYRSGBKLZIZGI-UHFFFAOYSA-N 0 0 190.193 0.916 20 30 ACEDRN C#CCNC(=O)[C@H](C)N(CC)OCC 879794682 583423329 /nfs/dbraw/zinc/42/33/29/583423329.db2.gz PKGONVXDCDNJCE-VIFPVBQESA-N 0 0 198.266 0.398 20 30 ACEDRN CCON(CC)CC#CCOC 879797159 583423850 /nfs/dbraw/zinc/42/38/50/583423850.db2.gz IZZKPTQXMALYAL-UHFFFAOYSA-N 0 0 171.240 0.910 20 30 ACEDRN C#CCOCCN(CC)OCC 879798200 583424059 /nfs/dbraw/zinc/42/40/59/583424059.db2.gz MSFSZQBFTPPYFT-UHFFFAOYSA-N 0 0 171.240 0.910 20 30 ACEDRN CCOC(=O)[C@@H](CC1CC1)NCC#N 879984187 583424372 /nfs/dbraw/zinc/42/43/72/583424372.db2.gz XOWAXUBPBJGFQV-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@H](C(=O)OC)N(CC)OCC 879799680 583424412 /nfs/dbraw/zinc/42/44/12/583424412.db2.gz QTMUFJSBRDXGDY-MRVPVSSYSA-N 0 0 187.239 0.987 20 30 ACEDRN C=C(Cl)CNC(=O)Cc1cc[nH]n1 128021797 583424474 /nfs/dbraw/zinc/42/44/74/583424474.db2.gz UAUYXRJDLPHNPS-UHFFFAOYSA-N 0 0 199.641 0.821 20 30 ACEDRN C#CCN[C@H](CC1CC1)C(=O)OCC 879984040 583424682 /nfs/dbraw/zinc/42/46/82/583424682.db2.gz WICUZCKFMCIWIE-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CC(C)(C)CC(=O)NCC#CCO 879880803 583424684 /nfs/dbraw/zinc/42/46/84/583424684.db2.gz RWOUCOZXHYKYOU-UHFFFAOYSA-N 0 0 195.262 0.701 20 30 ACEDRN C#CCN[C@@H](CC1CC1)C(=O)OCC 879984039 583424724 /nfs/dbraw/zinc/42/47/24/583424724.db2.gz WICUZCKFMCIWIE-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CCOC(=O)[C@H](CC1CC1)NCC#N 879984188 583424741 /nfs/dbraw/zinc/42/47/41/583424741.db2.gz XOWAXUBPBJGFQV-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN CCC#C[C@H](C)N1CCCNC(=O)C1 880141286 583426247 /nfs/dbraw/zinc/42/62/47/583426247.db2.gz PEVZNXDQBJTJIY-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN CCC#C[C@@H](C)N1CCCNC(=O)C1 880141287 583426263 /nfs/dbraw/zinc/42/62/63/583426263.db2.gz PEVZNXDQBJTJIY-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN N#CCNC(=O)CN1CCC(F)CC1 880242453 583428214 /nfs/dbraw/zinc/42/82/14/583428214.db2.gz ZTVIKROQTVPIMU-UHFFFAOYSA-N 0 0 199.229 0.060 20 30 ACEDRN CON=CC(=O)Nc1conc1C 880446653 583432612 /nfs/dbraw/zinc/43/26/12/583432612.db2.gz MLKDZNGNPJWNOQ-UHFFFAOYSA-N 0 0 183.167 0.554 20 30 ACEDRN CC#CC(=O)NOCCCC(=O)OC 888816364 583433110 /nfs/dbraw/zinc/43/31/10/583433110.db2.gz HTQDHOXXTYFAOS-UHFFFAOYSA-N 0 0 199.206 0.011 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NC1CSC1 880727514 583437432 /nfs/dbraw/zinc/43/74/32/583437432.db2.gz OZLRFACORBPBTB-ZETCQYMHSA-N 0 0 199.275 0.256 20 30 ACEDRN C#CCCCC(=O)N1CC(COC)C1 880598374 583437436 /nfs/dbraw/zinc/43/74/36/583437436.db2.gz LDXIKOKFBHYBHM-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C/C=C\C(=O)N1CCO[C@@H](C#N)C1 211087036 583437449 /nfs/dbraw/zinc/43/74/49/583437449.db2.gz SAXXVXXMSIWJFE-KZUAUGPASA-N 0 0 180.207 0.313 20 30 ACEDRN C#CCN1CCc2ncncc2C1 880593042 583437495 /nfs/dbraw/zinc/43/74/95/583437495.db2.gz KYIDEQYWFHMNME-UHFFFAOYSA-N 0 0 173.219 0.468 20 30 ACEDRN CON(C)CCNC(=O)CCCC#N 880647013 583437553 /nfs/dbraw/zinc/43/75/53/583437553.db2.gz LMPKTZWDNFOXIY-UHFFFAOYSA-N 0 0 199.254 0.290 20 30 ACEDRN N#CCCN1CCc2ncncc2C1 880593398 583437555 /nfs/dbraw/zinc/43/75/55/583437555.db2.gz XEENCLCKWMSGNO-UHFFFAOYSA-N 0 0 188.234 0.748 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1CSC1 880726958 583437588 /nfs/dbraw/zinc/43/75/88/583437588.db2.gz DKWQRWGLQMVKAF-QMMMGPOBSA-N 0 0 187.264 0.155 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCN(C)OC 880646891 583437700 /nfs/dbraw/zinc/43/77/00/583437700.db2.gz KHDKGPBUSXVMLV-MRVPVSSYSA-N 0 0 199.254 0.146 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1CSC1 880726957 583437789 /nfs/dbraw/zinc/43/77/89/583437789.db2.gz DKWQRWGLQMVKAF-MRVPVSSYSA-N 0 0 187.264 0.155 20 30 ACEDRN CON=CC(=O)NC1(C2CC2)CC1 880641124 583437798 /nfs/dbraw/zinc/43/77/98/583437798.db2.gz AJJCLCCTHHUOTM-UHFFFAOYSA-N 0 0 182.223 0.677 20 30 ACEDRN N#C[C@@H]1CN(C/C=C\Cl)CCO1 211087925 583437833 /nfs/dbraw/zinc/43/78/33/583437833.db2.gz SSZXQNLVRPVINO-SLYZXXNYSA-N 0 0 186.642 0.963 20 30 ACEDRN C/C=C\C(=O)N(CC#N)CC#N 211316807 583439342 /nfs/dbraw/zinc/43/93/42/583439342.db2.gz KTIAWJKNZLHXPQ-IHWYPQMZSA-N 0 0 163.180 0.438 20 30 ACEDRN C=C[C@@](C)(O)c1cn(CC(C)=O)nn1 880955383 583439346 /nfs/dbraw/zinc/43/93/46/583439346.db2.gz UGJPEYWUIHMTKM-SECBINFHSA-N 0 0 195.222 0.261 20 30 ACEDRN C/C=C\C(=O)N1CCO[C@H](C#N)C1 211086991 583437906 /nfs/dbraw/zinc/43/79/06/583437906.db2.gz SAXXVXXMSIWJFE-YAJNLLPGSA-N 0 0 180.207 0.313 20 30 ACEDRN CC#CCN1CCc2ncncc2C1 880594840 583438019 /nfs/dbraw/zinc/43/80/19/583438019.db2.gz IIQKFTNBLAOEEO-UHFFFAOYSA-N 0 0 187.246 0.858 20 30 ACEDRN C#CCCCC(=O)NCCN(C)OC 880645202 583438045 /nfs/dbraw/zinc/43/80/45/583438045.db2.gz HQLKSLSLCMWDMI-UHFFFAOYSA-N 0 0 198.266 0.399 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCN(C)OC 880646892 583438098 /nfs/dbraw/zinc/43/80/98/583438098.db2.gz KHDKGPBUSXVMLV-QMMMGPOBSA-N 0 0 199.254 0.146 20 30 ACEDRN C#CCOCCC(=O)NC1CSC1 880732368 583438454 /nfs/dbraw/zinc/43/84/54/583438454.db2.gz AXISBGUBIRAGES-UHFFFAOYSA-N 0 0 199.275 0.258 20 30 ACEDRN C=CCOCC(=O)NC1CSC1 880735447 583438701 /nfs/dbraw/zinc/43/87/01/583438701.db2.gz VPYQHFOYIWTJEW-UHFFFAOYSA-N 0 0 187.264 0.421 20 30 ACEDRN N#CCCCC(=O)NC1CSC1 880730077 583439007 /nfs/dbraw/zinc/43/90/07/583439007.db2.gz VSJOAJTXFCLQIT-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN C#CCO[C@H](C)C(=O)NC1CSC1 880727512 583439136 /nfs/dbraw/zinc/43/91/36/583439136.db2.gz OZLRFACORBPBTB-SSDOTTSWSA-N 0 0 199.275 0.256 20 30 ACEDRN C=C[C@](C)(O)c1cn(CC(C)=O)nn1 880955384 583439383 /nfs/dbraw/zinc/43/93/83/583439383.db2.gz UGJPEYWUIHMTKM-VIFPVBQESA-N 0 0 195.222 0.261 20 30 ACEDRN C#CCN1CCN(C(=O)/C=C\C)CC1 211239633 583439765 /nfs/dbraw/zinc/43/97/65/583439765.db2.gz KLJYKIAXROIKEZ-HYXAFXHYSA-N 0 0 192.262 0.340 20 30 ACEDRN C/C=C\C(=O)NC[C@H](C)C#N 211311043 583439972 /nfs/dbraw/zinc/43/99/72/583439972.db2.gz IPXHOQQINIZQFJ-KFOINNEUSA-N 0 0 152.197 0.838 20 30 ACEDRN C/C=C\C(=O)NC[C@@H](C)C#N 211310973 583440121 /nfs/dbraw/zinc/44/01/21/583440121.db2.gz IPXHOQQINIZQFJ-AVALRIAPSA-N 0 0 152.197 0.838 20 30 ACEDRN C=C(C)Cn1cc(CON)nn1 881010979 583440158 /nfs/dbraw/zinc/44/01/58/583440158.db2.gz IJSZLAPRWUQQJZ-UHFFFAOYSA-N 0 0 168.200 0.245 20 30 ACEDRN C/C=C\C(=O)NCCCC#N 211367031 583440867 /nfs/dbraw/zinc/44/08/67/583440867.db2.gz MTADCXFHOXYSKG-DJWKRKHSSA-N 0 0 152.197 0.982 20 30 ACEDRN C/C=C\C(=O)N(CCC#N)CCOC 211462928 583441737 /nfs/dbraw/zinc/44/17/37/583441737.db2.gz SBYLKHMLIXRJRP-HYXAFXHYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=CCOCCn1cc([C@H](C)[NH3+])nn1 881285381 583442105 /nfs/dbraw/zinc/44/21/05/583442105.db2.gz CRNFGVXXPBVPNO-QMMMGPOBSA-N 0 0 196.254 0.500 20 30 ACEDRN C=CCOCCn1cc([C@H](C)O)nn1 881286476 583442225 /nfs/dbraw/zinc/44/22/25/583442225.db2.gz YGCUULIOIFOXTC-QMMMGPOBSA-N 0 0 197.238 0.534 20 30 ACEDRN C=CCOCCn1cc([C@@H](C)[NH3+])nn1 881285380 583442274 /nfs/dbraw/zinc/44/22/74/583442274.db2.gz CRNFGVXXPBVPNO-MRVPVSSYSA-N 0 0 196.254 0.500 20 30 ACEDRN C=CCOCCn1cc([C@@H](C)O)nn1 881286475 583442411 /nfs/dbraw/zinc/44/24/11/583442411.db2.gz YGCUULIOIFOXTC-MRVPVSSYSA-N 0 0 197.238 0.534 20 30 ACEDRN C=C(Cl)Cn1cc(CON)nn1 881426788 583442964 /nfs/dbraw/zinc/44/29/64/583442964.db2.gz RWPPVUGDIKCHMP-UHFFFAOYSA-N 0 0 188.618 0.421 20 30 ACEDRN C/C=C\C(=O)N[C@H](C)CC#N 211524652 583443237 /nfs/dbraw/zinc/44/32/37/583443237.db2.gz JLAJENLLVWAPLF-KFOINNEUSA-N 0 0 152.197 0.981 20 30 ACEDRN C=C(C)CCn1cc(CON)nn1 881310745 583443311 /nfs/dbraw/zinc/44/33/11/583443311.db2.gz OIMBSNZDCLIRAO-UHFFFAOYSA-N 0 0 182.227 0.635 20 30 ACEDRN CON=CC(=O)N1CC[C@@H]1C 881482887 583443778 /nfs/dbraw/zinc/44/37/78/583443778.db2.gz VBFWYWSFJJTACA-LURJTMIESA-N 0 0 156.185 0.239 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC[C@@H]1C 881482078 583443921 /nfs/dbraw/zinc/44/39/21/583443921.db2.gz LMPDSUZMGJGPTF-DTWKUNHWSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC[C@@H]1C 881482081 583444011 /nfs/dbraw/zinc/44/40/11/583444011.db2.gz LMPDSUZMGJGPTF-IUCAKERBSA-N 0 0 181.235 0.646 20 30 ACEDRN CON=CC(=O)N1CC[C@H]1C 881482888 583444129 /nfs/dbraw/zinc/44/41/29/583444129.db2.gz VBFWYWSFJJTACA-ZCFIWIBFSA-N 0 0 156.185 0.239 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC[C@H]1C 881482076 583444160 /nfs/dbraw/zinc/44/41/60/583444160.db2.gz LMPDSUZMGJGPTF-BDAKNGLRSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC[C@H]1C 881482084 583444262 /nfs/dbraw/zinc/44/42/62/583444262.db2.gz LMPDSUZMGJGPTF-RKDXNWHRSA-N 0 0 181.235 0.646 20 30 ACEDRN C=C/C=C\CCNC(=O)C=NOC 881566685 583444793 /nfs/dbraw/zinc/44/47/93/583444793.db2.gz DXBMZMCPESFUKG-NOEFUXPKSA-N 0 0 182.223 0.867 20 30 ACEDRN CON=CC(=O)NC[C@@H]1C=CCC1 881497871 583445201 /nfs/dbraw/zinc/44/52/01/583445201.db2.gz HOSVMCGWSYOBKI-MRVPVSSYSA-N 0 0 182.223 0.701 20 30 ACEDRN CON=CC(=O)NC[C@H]1C=CCC1 881497907 583445223 /nfs/dbraw/zinc/44/52/23/583445223.db2.gz HOSVMCGWSYOBKI-QMMMGPOBSA-N 0 0 182.223 0.701 20 30 ACEDRN C=C/C=C/CCNC(=O)C=NOC 881566684 583446012 /nfs/dbraw/zinc/44/60/12/583446012.db2.gz DXBMZMCPESFUKG-GUOPBURJSA-N 0 0 182.223 0.867 20 30 ACEDRN C#CCNc1ncncc1C 881769422 583446800 /nfs/dbraw/zinc/44/68/00/583446800.db2.gz WGJXICMHXYLDJU-UHFFFAOYSA-N 0 0 147.181 0.830 20 30 ACEDRN CON=CC(=O)N1CC[C@H](CF)C1 881675650 583447166 /nfs/dbraw/zinc/44/71/66/583447166.db2.gz ZFPUVWFZRPTJLH-SSDOTTSWSA-N 0 0 188.202 0.437 20 30 ACEDRN Cc1ccc(N(C)CCO)c(C#N)n1 881734843 583447268 /nfs/dbraw/zinc/44/72/68/583447268.db2.gz UTMCRSUAQSJEGD-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN CON(C)c1cc(C#N)nc(C)n1 881756657 583447292 /nfs/dbraw/zinc/44/72/92/583447292.db2.gz YZUUSXJWMNJOAY-UHFFFAOYSA-N 0 0 178.195 0.654 20 30 ACEDRN Cc1ccc(NCCO)c(C#N)n1 881734813 583447316 /nfs/dbraw/zinc/44/73/16/583447316.db2.gz SZVDUWZZYYQFDT-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN CON=CC(=O)N1CC[C@@H](CF)C1 881675658 583447368 /nfs/dbraw/zinc/44/73/68/583447368.db2.gz ZFPUVWFZRPTJLH-ZETCQYMHSA-N 0 0 188.202 0.437 20 30 ACEDRN C#C[C@H](CC)NC(=O)OC 211937903 583447883 /nfs/dbraw/zinc/44/78/83/583447883.db2.gz WEQUQWCJSKUDGB-ZCFIWIBFSA-N 0 0 141.170 0.754 20 30 ACEDRN Cc1ccc(N2CC(O)C2)c(C#N)n1 881909616 583447963 /nfs/dbraw/zinc/44/79/63/583447963.db2.gz OHNXOTDLZCRIEH-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN C=CCn1ncc(C(=O)OCC)n1 882208190 583450498 /nfs/dbraw/zinc/45/04/98/583450498.db2.gz JERUEJPWWIUIPP-UHFFFAOYSA-N 0 0 181.195 0.641 20 30 ACEDRN C#CCOCCNc1ccncc1F 882178987 583450563 /nfs/dbraw/zinc/45/05/63/583450563.db2.gz HGISOGBGDRZIEF-UHFFFAOYSA-N 0 0 194.209 0.704 20 30 ACEDRN C#CCCn1cc(C#N)nn1 882169237 583450588 /nfs/dbraw/zinc/45/05/88/583450588.db2.gz OKISYASCZBXFNS-UHFFFAOYSA-N 0 0 146.153 0.173 20 30 ACEDRN CSCn1cc(C#N)nn1 882169731 583450600 /nfs/dbraw/zinc/45/06/00/583450600.db2.gz WMENVRHATGZAAT-UHFFFAOYSA-N 0 0 154.198 0.470 20 30 ACEDRN Cc1nc(C#N)cc(N2CC(F)C2)n1 882176089 583450662 /nfs/dbraw/zinc/45/06/62/583450662.db2.gz FMJQXDAJZJIQQV-UHFFFAOYSA-N 0 0 192.197 0.815 20 30 ACEDRN CC#CCn1ncc(C(=O)OCC)n1 882211277 583450722 /nfs/dbraw/zinc/45/07/22/583450722.db2.gz UIGRTMRWABATAR-UHFFFAOYSA-N 0 0 193.206 0.478 20 30 ACEDRN C#CCOCCNc1ncncc1C 882179523 583450729 /nfs/dbraw/zinc/45/07/29/583450729.db2.gz OZIJRJAKTWORSW-UHFFFAOYSA-N 0 0 191.234 0.847 20 30 ACEDRN CN(CCCF)C(=O)NCCC#N 888907570 583450732 /nfs/dbraw/zinc/45/07/32/583450732.db2.gz PBZCDQJOLCLEIL-UHFFFAOYSA-N 0 0 187.218 0.901 20 30 ACEDRN C=CCCCN1C(=O)COC1=O 882275839 583450983 /nfs/dbraw/zinc/45/09/83/583450983.db2.gz UPKNXNZKOPTZAT-UHFFFAOYSA-N 0 0 169.180 0.931 20 30 ACEDRN N#CCCNc1ccncc1F 882274490 583451409 /nfs/dbraw/zinc/45/14/09/583451409.db2.gz OYXFJRQSRGSSBG-UHFFFAOYSA-N 0 0 165.171 0.968 20 30 ACEDRN C=CCCC(=O)CN1C(=O)COC1=O 882275775 583451494 /nfs/dbraw/zinc/45/14/94/583451494.db2.gz SNWDFWNRFZBSRQ-UHFFFAOYSA-N 0 0 197.190 0.501 20 30 ACEDRN CC#CCCN1C(=O)COC1=O 882276678 583451530 /nfs/dbraw/zinc/45/15/30/583451530.db2.gz UCXCYHANRUEMDR-UHFFFAOYSA-N 0 0 167.164 0.379 20 30 ACEDRN C=CCCN1C(=O)COC1=O 882275724 583451533 /nfs/dbraw/zinc/45/15/33/583451533.db2.gz PYMKCKMHNRPEHC-UHFFFAOYSA-N 0 0 155.153 0.541 20 30 ACEDRN Cc1nc(C#N)cc(NCCC#N)n1 882274577 583451535 /nfs/dbraw/zinc/45/15/35/583451535.db2.gz SOWKNBODOYAWKT-UHFFFAOYSA-N 0 0 187.206 0.982 20 30 ACEDRN C=C(CC)CN1C(=O)COC1=O 882276118 583451643 /nfs/dbraw/zinc/45/16/43/583451643.db2.gz ZANCANFTDVHWFS-UHFFFAOYSA-N 0 0 169.180 0.931 20 30 ACEDRN N#CCCNc1cc(CO)ccn1 882274450 583451677 /nfs/dbraw/zinc/45/16/77/583451677.db2.gz NECUDKYYEKWTBL-UHFFFAOYSA-N 0 0 177.207 0.899 20 30 ACEDRN C=CCOCCN1C(=O)COC1=O 882276898 583451742 /nfs/dbraw/zinc/45/17/42/583451742.db2.gz YQCWROZBBQGYFN-UHFFFAOYSA-N 0 0 185.179 0.168 20 30 ACEDRN C#CCN(C)c1ncncc1C 882245816 583451785 /nfs/dbraw/zinc/45/17/85/583451785.db2.gz OLTUWJJKEUXMFV-UHFFFAOYSA-N 0 0 161.208 0.854 20 30 ACEDRN C#CC[C@H](CO)NC(=O)OCCF 882339160 583452302 /nfs/dbraw/zinc/45/23/02/583452302.db2.gz AKMFUBOWFIMTRZ-SSDOTTSWSA-N 0 0 189.186 0.066 20 30 ACEDRN C#CC[C@H](CO)NC(=O)OCC1CC1 882341002 583452341 /nfs/dbraw/zinc/45/23/41/583452341.db2.gz FZXSDOPPAFQWFQ-SECBINFHSA-N 0 0 197.234 0.507 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)OCCF 882339161 583452428 /nfs/dbraw/zinc/45/24/28/583452428.db2.gz AKMFUBOWFIMTRZ-ZETCQYMHSA-N 0 0 189.186 0.066 20 30 ACEDRN C=CCNC(=O)CSC[C@H](C)O 882318250 583452445 /nfs/dbraw/zinc/45/24/45/583452445.db2.gz NNBDDAQMSAIGEB-ZETCQYMHSA-N 0 0 189.280 0.403 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)OCC1CC1 882341003 583452475 /nfs/dbraw/zinc/45/24/75/583452475.db2.gz FZXSDOPPAFQWFQ-VIFPVBQESA-N 0 0 197.234 0.507 20 30 ACEDRN C=CCNC(=O)CSC[C@@H](C)O 882318631 583452526 /nfs/dbraw/zinc/45/25/26/583452526.db2.gz NNBDDAQMSAIGEB-SSDOTTSWSA-N 0 0 189.280 0.403 20 30 ACEDRN C#CC[C@@H](CO)Nc1ncncc1C 882387937 583453008 /nfs/dbraw/zinc/45/30/08/583453008.db2.gz QYLAWDSOSCVBBH-VIFPVBQESA-N 0 0 191.234 0.581 20 30 ACEDRN Cc1nc(C#N)cc(N2CC(C#N)C2)n1 882399723 583453143 /nfs/dbraw/zinc/45/31/43/583453143.db2.gz OSPFWKCOBFZOCR-UHFFFAOYSA-N 0 0 199.217 0.616 20 30 ACEDRN C#CC[C@H](CO)Nc1ncncc1C 882387934 583453215 /nfs/dbraw/zinc/45/32/15/583453215.db2.gz QYLAWDSOSCVBBH-SECBINFHSA-N 0 0 191.234 0.581 20 30 ACEDRN C=C1CN(c2cc(COC)ncn2)C1 882614297 583454866 /nfs/dbraw/zinc/45/48/66/583454866.db2.gz XYGUBWCBWRQMQU-UHFFFAOYSA-N 0 0 191.234 0.999 20 30 ACEDRN C[C@@H](O)CSc1cc(C#N)cnn1 882737275 583455033 /nfs/dbraw/zinc/45/50/33/583455033.db2.gz GHEPJYUYWXYCAE-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](O)CSc1cc(C#N)ncn1 882737337 583455320 /nfs/dbraw/zinc/45/53/20/583455320.db2.gz IQJKCXCQLPSQBT-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](O)CSc1nccnc1C#N 882737815 583455589 /nfs/dbraw/zinc/45/55/89/583455589.db2.gz XVYWLWOFVAWUOB-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CSc1ncncc1C#N 882737894 583455680 /nfs/dbraw/zinc/45/56/80/583455680.db2.gz AWCXIMUCZJHZRT-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CSc1cc(C#N)cnn1 882738015 583455733 /nfs/dbraw/zinc/45/57/33/583455733.db2.gz GHEPJYUYWXYCAE-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CSc1nccnc1C#N 882738518 583455804 /nfs/dbraw/zinc/45/58/04/583455804.db2.gz XVYWLWOFVAWUOB-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](O)CSc1ncncc1C#N 882737162 583456025 /nfs/dbraw/zinc/45/60/25/583456025.db2.gz AWCXIMUCZJHZRT-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](O)CSc1cncc(C#N)n1 882737482 583456056 /nfs/dbraw/zinc/45/60/56/583456056.db2.gz MQBMKFWPGNYVGO-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](O)CSc1ccnc(C#N)n1 882737577 583456203 /nfs/dbraw/zinc/45/62/03/583456203.db2.gz PKZSLWGAWUEFDQ-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CSc1cc(C#N)ncn1 882738085 583456217 /nfs/dbraw/zinc/45/62/17/583456217.db2.gz IQJKCXCQLPSQBT-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CSc1ccc(C#N)nn1 882738426 583456231 /nfs/dbraw/zinc/45/62/31/583456231.db2.gz USSUFZUACWKTCF-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CSc1ccnc(C#N)n1 882738283 583456242 /nfs/dbraw/zinc/45/62/42/583456242.db2.gz PKZSLWGAWUEFDQ-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](O)CSc1ccc(C#N)nn1 882737713 583456266 /nfs/dbraw/zinc/45/62/66/583456266.db2.gz USSUFZUACWKTCF-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C#CCN(C)C(=O)c1cscn1 130188625 583456792 /nfs/dbraw/zinc/45/67/92/583456792.db2.gz JDXGYORJCQABIQ-UHFFFAOYSA-N 0 0 180.232 0.848 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)C#N 130168742 583456909 /nfs/dbraw/zinc/45/69/09/583456909.db2.gz XQOKUYJWUNEQCC-ZETCQYMHSA-N 0 0 150.181 0.238 20 30 ACEDRN C#CCN(C)c1nccnc1C#N 130179733 583457141 /nfs/dbraw/zinc/45/71/41/583457141.db2.gz MBXSMIGFSLRKAE-UHFFFAOYSA-N 0 0 172.191 0.418 20 30 ACEDRN C#CCN(C)c1cc(C(=O)[O-])ccn1 130201610 583457236 /nfs/dbraw/zinc/45/72/36/583457236.db2.gz USPNVMPUBWASTA-UHFFFAOYSA-N 0 0 190.202 0.849 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(=O)[nH]c1 130196343 583457257 /nfs/dbraw/zinc/45/72/57/583457257.db2.gz MFVLLGFJBNREJN-UHFFFAOYSA-N 0 0 190.202 0.080 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)C#N 130168938 583457383 /nfs/dbraw/zinc/45/73/83/583457383.db2.gz XQOKUYJWUNEQCC-SSDOTTSWSA-N 0 0 150.181 0.238 20 30 ACEDRN C#CCN(C)C(=O)c1ncccc1O 130194976 583457429 /nfs/dbraw/zinc/45/74/29/583457429.db2.gz DTQGKKSQWGONTR-UHFFFAOYSA-N 0 0 190.202 0.492 20 30 ACEDRN C#CCN(CC)C(=O)CC#N 130172411 583457559 /nfs/dbraw/zinc/45/75/59/583457559.db2.gz JNQYKOJBLCAYIS-UHFFFAOYSA-N 0 0 150.181 0.382 20 30 ACEDRN CC(C)c1nnnn1CC#N 213278433 583457631 /nfs/dbraw/zinc/45/76/31/583457631.db2.gz KXASUMQHGXALRL-UHFFFAOYSA-N 0 0 151.173 0.320 20 30 ACEDRN C=CCn1nccc1CO 213588803 583458249 /nfs/dbraw/zinc/45/82/49/583458249.db2.gz RGSMVDWPBBKBOF-UHFFFAOYSA-N 0 0 138.170 0.561 20 30 ACEDRN C#CCN(C)C(=O)C(F)(F)F 130652843 583459063 /nfs/dbraw/zinc/45/90/63/583459063.db2.gz LWUOAHMKLWLGRA-UHFFFAOYSA-N 0 0 165.114 0.640 20 30 ACEDRN CC#CCn1cc2c(n1)CC[C@@H](O)C2 883006718 583459325 /nfs/dbraw/zinc/45/93/25/583459325.db2.gz AVQDBADGJXTQNB-SNVBAGLBSA-N 0 0 190.246 0.756 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCSC1 130679874 583459398 /nfs/dbraw/zinc/45/93/98/583459398.db2.gz PIGMXOKPJCGMEY-QMMMGPOBSA-N 0 0 183.276 0.831 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C)no1 130666829 583459426 /nfs/dbraw/zinc/45/94/26/583459426.db2.gz SWAXBLHFCZATQL-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCSC1 130679635 583459511 /nfs/dbraw/zinc/45/95/11/583459511.db2.gz PIGMXOKPJCGMEY-MRVPVSSYSA-N 0 0 183.276 0.831 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCCO1 130676893 583459600 /nfs/dbraw/zinc/45/96/00/583459600.db2.gz XLMOUFSIQXUYBQ-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCN(C)C(=O)c1cn[nH]c1 130612389 583459734 /nfs/dbraw/zinc/45/97/34/583459734.db2.gz YYIVNTBIQKBAMJ-UHFFFAOYSA-N 0 0 163.180 0.115 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCOC1 130661484 583459742 /nfs/dbraw/zinc/45/97/42/583459742.db2.gz PQHNNMGEWWDPPH-MRVPVSSYSA-N 0 0 167.208 0.115 20 30 ACEDRN C#CCN(C)C(=O)c1snnc1C 130683864 583459795 /nfs/dbraw/zinc/45/97/95/583459795.db2.gz VMJORVGETQSZCR-UHFFFAOYSA-N 0 0 195.247 0.552 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCOC1 130661672 583459805 /nfs/dbraw/zinc/45/98/05/583459805.db2.gz PQHNNMGEWWDPPH-QMMMGPOBSA-N 0 0 167.208 0.115 20 30 ACEDRN CCON=C(N)c1ccc(F)cn1 883049639 583460468 /nfs/dbraw/zinc/46/04/68/583460468.db2.gz RHPNTUWFPWAUDO-UHFFFAOYSA-N 0 0 183.186 0.878 20 30 ACEDRN C=C(Cl)CON=C(N)CO 883013444 583460678 /nfs/dbraw/zinc/46/06/78/583460678.db2.gz OPGCFFUHQMILIJ-UHFFFAOYSA-N 0 0 164.592 0.230 20 30 ACEDRN C#CCOCCn1cc(OC)cn1 883016785 583460701 /nfs/dbraw/zinc/46/07/01/583460701.db2.gz LYOIYXOHQTYMIL-UHFFFAOYSA-N 0 0 180.207 0.542 20 30 ACEDRN N#CCC1(CON=C(N)CO)CC1 883013095 583460851 /nfs/dbraw/zinc/46/08/51/583460851.db2.gz DQWGKVRHQBMGPM-UHFFFAOYSA-N 0 0 183.211 0.171 20 30 ACEDRN C#CCN(C)C(=O)N(C)CC 130739912 583460885 /nfs/dbraw/zinc/46/08/85/583460885.db2.gz SNTGVUZACXRHBF-UHFFFAOYSA-N 0 0 154.213 0.623 20 30 ACEDRN C#CCN(C)C(=O)N1CCOCC1 130739665 583460982 /nfs/dbraw/zinc/46/09/82/583460982.db2.gz ORUJYTDCHMVZBG-UHFFFAOYSA-N 0 0 182.223 0.004 20 30 ACEDRN C#CCN(C)S(=O)(=O)C1CC1 130752359 583461006 /nfs/dbraw/zinc/46/10/06/583461006.db2.gz RTMGQMPKDFBOAX-UHFFFAOYSA-N 0 0 173.237 0.044 20 30 ACEDRN C#CCN(C)S(=O)(=O)CCC 130762241 583461174 /nfs/dbraw/zinc/46/11/74/583461174.db2.gz LJRZITWCGQVFJY-UHFFFAOYSA-N 0 0 175.253 0.291 20 30 ACEDRN C#CCN(C)C(=O)N(C)C 130744323 583461271 /nfs/dbraw/zinc/46/12/71/583461271.db2.gz JAZDXSPBUXYFMJ-UHFFFAOYSA-N 0 0 140.186 0.233 20 30 ACEDRN C#CCN(C)C(=O)c1cncn1C 213955050 583461296 /nfs/dbraw/zinc/46/12/96/583461296.db2.gz SNKBESDQDXXYNB-UHFFFAOYSA-N 0 0 177.207 0.125 20 30 ACEDRN CCO[C@@H](/C(N)=N/O)C1CC1 130977149 583461411 /nfs/dbraw/zinc/46/14/11/583461411.db2.gz LXALDVOPBBQPPB-ZCFIWIBFSA-N 0 0 158.201 0.548 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1C=CCC1 883071345 583461484 /nfs/dbraw/zinc/46/14/84/583461484.db2.gz WKPXVHAPHPIVCA-SECBINFHSA-N 0 0 178.235 0.885 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H](CF)C1 883070817 583461546 /nfs/dbraw/zinc/46/15/46/583461546.db2.gz DTEXOGBRQQLPLA-QMMMGPOBSA-N 0 0 184.214 0.621 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](CF)C1 883070816 583461570 /nfs/dbraw/zinc/46/15/70/583461570.db2.gz DTEXOGBRQQLPLA-MRVPVSSYSA-N 0 0 184.214 0.621 20 30 ACEDRN C#CCNC(=O)NC[C@H]1C=CCC1 883071346 583461595 /nfs/dbraw/zinc/46/15/95/583461595.db2.gz WKPXVHAPHPIVCA-VIFPVBQESA-N 0 0 178.235 0.885 20 30 ACEDRN CCC[C@@H](OC)/C(N)=N/O 130980540 583461635 /nfs/dbraw/zinc/46/16/35/583461635.db2.gz RYZWVUFNMKSWHL-RXMQYKEDSA-N 0 0 146.190 0.548 20 30 ACEDRN CCO[C@@H](/C(N)=N/O)C(C)C 130980154 583461673 /nfs/dbraw/zinc/46/16/73/583461673.db2.gz HMFUUGQSYOOPPX-ZCFIWIBFSA-N 0 0 160.217 0.794 20 30 ACEDRN CCO[C@H](/C(N)=N/O)C(C)C 130979895 583461882 /nfs/dbraw/zinc/46/18/82/583461882.db2.gz HMFUUGQSYOOPPX-LURJTMIESA-N 0 0 160.217 0.794 20 30 ACEDRN N#Cc1cccc(OCCO)c1N 131106989 583462021 /nfs/dbraw/zinc/46/20/21/583462021.db2.gz NEZOUXOFGNAALP-UHFFFAOYSA-N 0 0 178.191 0.512 20 30 ACEDRN CCC[C@H](OC)/C(N)=N/O 130980358 583462054 /nfs/dbraw/zinc/46/20/54/583462054.db2.gz RYZWVUFNMKSWHL-YFKPBYRVSA-N 0 0 146.190 0.548 20 30 ACEDRN C=CCN1C(=O)[C@H]2CC[C@H]2C1=O 883065756 583462089 /nfs/dbraw/zinc/46/20/89/583462089.db2.gz UYSYMINZBWEPTR-KNVOCYPGSA-N 0 0 165.192 0.567 20 30 ACEDRN C#CCNC(=O)N1CCC(F)CC1 883070968 583462120 /nfs/dbraw/zinc/46/21/20/583462120.db2.gz KUWQLWSXXXWSOZ-UHFFFAOYSA-N 0 0 184.214 0.763 20 30 ACEDRN C=C(C)CN1C(=O)[C@H]2CC[C@H]2C1=O 883065757 583462135 /nfs/dbraw/zinc/46/21/35/583462135.db2.gz UYXAAXKEEJLMKT-OCAPTIKFSA-N 0 0 179.219 0.958 20 30 ACEDRN CCO[C@H](/C(N)=N/O)C1CC1 130976951 583462200 /nfs/dbraw/zinc/46/22/00/583462200.db2.gz LXALDVOPBBQPPB-LURJTMIESA-N 0 0 158.201 0.548 20 30 ACEDRN CC#CCN1C(=O)[C@H]2CC[C@H]2C1=O 883065730 583462305 /nfs/dbraw/zinc/46/23/05/583462305.db2.gz UNMVCRNPMSXSSJ-OCAPTIKFSA-N 0 0 177.203 0.405 20 30 ACEDRN C=C(Cl)Cn1cnccc1=O 131237297 583463509 /nfs/dbraw/zinc/46/35/09/583463509.db2.gz CMWBLUJXIDYVTB-UHFFFAOYSA-N 0 0 170.599 0.996 20 30 ACEDRN CCOc1nccc(C#N)c1N 214574180 583464226 /nfs/dbraw/zinc/46/42/26/583464226.db2.gz YTOJCDNGQWGHSC-UHFFFAOYSA-N 0 0 163.180 0.934 20 30 ACEDRN N#Cc1ncn(C/C=C\Cl)n1 214557928 583464943 /nfs/dbraw/zinc/46/49/43/583464943.db2.gz CLBBXFRONSXDOJ-UPHRSURJSA-N 0 0 168.587 0.902 20 30 ACEDRN C#CCCNC(=O)N1CC[C@H]1C 883487864 583467261 /nfs/dbraw/zinc/46/72/61/583467261.db2.gz ZQAZBERPSXLAGL-MRVPVSSYSA-N 0 0 166.224 0.814 20 30 ACEDRN C#CCCNC(=O)N1CC[C@@H]1C 883487865 583467563 /nfs/dbraw/zinc/46/75/63/583467563.db2.gz ZQAZBERPSXLAGL-QMMMGPOBSA-N 0 0 166.224 0.814 20 30 ACEDRN Cc1cc(C(=O)NO)c(C)nn1 132497417 583467816 /nfs/dbraw/zinc/46/78/16/583467816.db2.gz YYGAEYBBCCUURK-UHFFFAOYSA-N 0 0 167.168 0.212 20 30 ACEDRN N#CCCNC(=O)N1CC[C@H](CF)C1 883655977 583468165 /nfs/dbraw/zinc/46/81/65/583468165.db2.gz PZUCDZHQZFLADC-MRVPVSSYSA-N 0 0 199.229 0.901 20 30 ACEDRN N#CCCNC(=O)N1CC[C@@H](CF)C1 883655978 583468205 /nfs/dbraw/zinc/46/82/05/583468205.db2.gz PZUCDZHQZFLADC-QMMMGPOBSA-N 0 0 199.229 0.901 20 30 ACEDRN C#CCCN1C(=O)[C@@H](C)[C@@H](C)C1=O 133088663 583470862 /nfs/dbraw/zinc/47/08/62/583470862.db2.gz MMENLOIAURMKCO-OCAPTIKFSA-N 0 0 179.219 0.651 20 30 ACEDRN C#CCCN1C(=O)[C@H](C)[C@@H](C)C1=O 133088856 583470873 /nfs/dbraw/zinc/47/08/73/583470873.db2.gz MMENLOIAURMKCO-HTQZYQBOSA-N 0 0 179.219 0.651 20 30 ACEDRN COCCONCCC#N 133209830 583471221 /nfs/dbraw/zinc/47/12/21/583471221.db2.gz YVHXCMBVONVPTB-UHFFFAOYSA-N 0 0 144.174 0.068 20 30 ACEDRN CCN(CC#N)Cc1cn(CC)nn1 883999703 583471224 /nfs/dbraw/zinc/47/12/24/583471224.db2.gz QCBAMPVQXFGKTD-UHFFFAOYSA-N 0 0 193.254 0.643 20 30 ACEDRN C=CCNC(=O)c1cn(C)nc1OC 883955351 583471231 /nfs/dbraw/zinc/47/12/31/583471231.db2.gz IBZSGSRUIZADFR-UHFFFAOYSA-N 0 0 195.222 0.345 20 30 ACEDRN C#CCC[N@@H+](C)[C@@H]1CCOC1 133714487 583472586 /nfs/dbraw/zinc/47/25/86/583472586.db2.gz ASJZZPYCRQYRFX-SECBINFHSA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCNC(=O)N(C)CCCF 884012049 583472630 /nfs/dbraw/zinc/47/26/30/583472630.db2.gz XPYOMENIMKKTIB-UHFFFAOYSA-N 0 0 172.203 0.621 20 30 ACEDRN C#CCC[N@@H+](C)[C@H]1CCOC1 133714685 583473047 /nfs/dbraw/zinc/47/30/47/583473047.db2.gz ASJZZPYCRQYRFX-VIFPVBQESA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCSCC(=O)NCC(F)F 889304764 583474071 /nfs/dbraw/zinc/47/40/71/583474071.db2.gz CCYLUJPFULDKGV-UHFFFAOYSA-N 0 0 193.218 0.734 20 30 ACEDRN C[C@@H]1COCC1=NNCC(F)F 884432299 583476297 /nfs/dbraw/zinc/47/62/97/583476297.db2.gz ZWNSDBSZSVEOIH-RXMQYKEDSA-N 0 0 178.182 0.863 20 30 ACEDRN C[C@@H]1COCC1N=Nc1cnccn1 884413891 583476338 /nfs/dbraw/zinc/47/63/38/583476338.db2.gz FZAHRSYBGSQXAE-SSDOTTSWSA-N 0 0 192.222 0.911 20 30 ACEDRN C[C@@H]1COCC1N=Nc1ncccn1 884414541 583476340 /nfs/dbraw/zinc/47/63/40/583476340.db2.gz VKQMFTWHYJAEQF-SSDOTTSWSA-N 0 0 192.222 0.911 20 30 ACEDRN C[C@@H]1COCC1N=NC1CC1 884449666 583476345 /nfs/dbraw/zinc/47/63/45/583476345.db2.gz LACSXDNBJTWHTH-ZCFIWIBFSA-N 0 0 154.213 0.761 20 30 ACEDRN C[C@H]1COCC1N=Nc1cccnn1 884431443 583476371 /nfs/dbraw/zinc/47/63/71/583476371.db2.gz UJKCUYLKDUDHTE-ZETCQYMHSA-N 0 0 192.222 0.911 20 30 ACEDRN C[C@H]1COCC1N=NC1CCOCC1 884434906 583476419 /nfs/dbraw/zinc/47/64/19/583476419.db2.gz BUYSCBRLXHPEMH-QMMMGPOBSA-N 0 0 198.266 0.777 20 30 ACEDRN COC[C@@H](C)N=NC1COC[C@@H]1C 884447218 583476479 /nfs/dbraw/zinc/47/64/79/583476479.db2.gz PMFFLSVLQDIHGD-JGVFFNPUSA-N 0 0 186.255 0.633 20 30 ACEDRN COC[C@H](C)N=NC1COC[C@H]1C 884447219 583476548 /nfs/dbraw/zinc/47/65/48/583476548.db2.gz PMFFLSVLQDIHGD-SFYZADRCSA-N 0 0 186.255 0.633 20 30 ACEDRN C[C@H]1COCC1N=NCC(F)F 884432300 583476575 /nfs/dbraw/zinc/47/65/75/583476575.db2.gz ZWNSDBSZSVEOIH-YFKPBYRVSA-N 0 0 178.182 0.863 20 30 ACEDRN COCCON=C1COC[C@H]1C 884434753 583476595 /nfs/dbraw/zinc/47/65/95/583476595.db2.gz WIUSRAHIDBTUOB-SSDOTTSWSA-N 0 0 173.212 0.672 20 30 ACEDRN COC[C@@H](C)NN=C1COC[C@H]1C 884447217 583476623 /nfs/dbraw/zinc/47/66/23/583476623.db2.gz PMFFLSVLQDIHGD-HTQZYQBOSA-N 0 0 186.255 0.633 20 30 ACEDRN COC[C@H](C)N=NC1COC[C@@H]1C 884447220 583476641 /nfs/dbraw/zinc/47/66/41/583476641.db2.gz PMFFLSVLQDIHGD-YUMQZZPRSA-N 0 0 186.255 0.633 20 30 ACEDRN C[C@@H]1COCC1N=Nc1cccnn1 884431442 583476660 /nfs/dbraw/zinc/47/66/60/583476660.db2.gz UJKCUYLKDUDHTE-SSDOTTSWSA-N 0 0 192.222 0.911 20 30 ACEDRN C[C@H]1COCC1N=Nc1cnccn1 884413892 583476710 /nfs/dbraw/zinc/47/67/10/583476710.db2.gz FZAHRSYBGSQXAE-ZETCQYMHSA-N 0 0 192.222 0.911 20 30 ACEDRN C[C@@H]1COCC1=NNC1CCOCC1 884434905 583476773 /nfs/dbraw/zinc/47/67/73/583476773.db2.gz BUYSCBRLXHPEMH-MRVPVSSYSA-N 0 0 198.266 0.777 20 30 ACEDRN COCCON=C1COC[C@@H]1C 884434754 583476939 /nfs/dbraw/zinc/47/69/39/583476939.db2.gz WIUSRAHIDBTUOB-ZETCQYMHSA-N 0 0 173.212 0.672 20 30 ACEDRN C[C@H]1COCC1N=Nc1ncccn1 884414542 583476980 /nfs/dbraw/zinc/47/69/80/583476980.db2.gz VKQMFTWHYJAEQF-ZETCQYMHSA-N 0 0 192.222 0.911 20 30 ACEDRN CC[C@@H](O)CNN=C1COC[C@H]1C 884469902 583477173 /nfs/dbraw/zinc/47/71/73/583477173.db2.gz ZLWKSIBPYDWVKH-HTQZYQBOSA-N 0 0 186.255 0.369 20 30 ACEDRN C[C@H]1COCC1N=Nc1nc[nH]n1 884468987 583477179 /nfs/dbraw/zinc/47/71/79/583477179.db2.gz SEFPPNGAQRTVQW-YFKPBYRVSA-N 0 0 181.199 0.239 20 30 ACEDRN C[C@@H]1COCC1=NN[C@@H]1CCOC1 884457512 583477188 /nfs/dbraw/zinc/47/71/88/583477188.db2.gz DWKWEMDAUVSXBK-HTQZYQBOSA-N 0 0 184.239 0.387 20 30 ACEDRN C[C@H]1COCC1=NN[C@H]1CCCOC1 884452045 583477203 /nfs/dbraw/zinc/47/72/03/583477203.db2.gz HCGBTWKXQNQBDR-IUCAKERBSA-N 0 0 198.266 0.777 20 30 ACEDRN C[C@@H]1COCC1N=Nc1nccn1C 884458781 583477222 /nfs/dbraw/zinc/47/72/22/583477222.db2.gz NFOFXLJRFAPIDE-SSDOTTSWSA-N 0 0 194.238 0.854 20 30 ACEDRN C[C@@H]1COCC1N=Nc1cnn(C)c1 884455893 583477226 /nfs/dbraw/zinc/47/72/26/583477226.db2.gz WFHLKEXYSJTARY-SSDOTTSWSA-N 0 0 194.238 0.854 20 30 ACEDRN CC[C@@H](O)CNN=C1COC[C@@H]1C 884469903 583477235 /nfs/dbraw/zinc/47/72/35/583477235.db2.gz ZLWKSIBPYDWVKH-JGVFFNPUSA-N 0 0 186.255 0.369 20 30 ACEDRN C[C@H]1COCC1N=Nc1cnn(C)c1 884455894 583477255 /nfs/dbraw/zinc/47/72/55/583477255.db2.gz WFHLKEXYSJTARY-ZETCQYMHSA-N 0 0 194.238 0.854 20 30 ACEDRN C[C@@H]1COCC1N=Nc1nc[nH]n1 884468986 583477268 /nfs/dbraw/zinc/47/72/68/583477268.db2.gz SEFPPNGAQRTVQW-RXMQYKEDSA-N 0 0 181.199 0.239 20 30 ACEDRN C[C@@H]1COCC1N=Nc1ccncc1 884448032 583477291 /nfs/dbraw/zinc/47/72/91/583477291.db2.gz QABIBEBYULDSTC-MRVPVSSYSA-N 0 0 191.234 0.938 20 30 ACEDRN COCCN(C)N=C1COC[C@@H]1C 884464352 583477326 /nfs/dbraw/zinc/47/73/26/583477326.db2.gz MPWCRXFHXZXSSR-QMMMGPOBSA-N 0 0 186.255 0.587 20 30 ACEDRN C[C@@H]1COCC1=NN[C@H]1CCOC1 884457514 583477348 /nfs/dbraw/zinc/47/73/48/583477348.db2.gz DWKWEMDAUVSXBK-SFYZADRCSA-N 0 0 184.239 0.387 20 30 ACEDRN CC[C@H](O)CNN=C1COC[C@H]1C 884469904 583477413 /nfs/dbraw/zinc/47/74/13/583477413.db2.gz ZLWKSIBPYDWVKH-SFYZADRCSA-N 0 0 186.255 0.369 20 30 ACEDRN C[C@H]1COCC1=NNC1CC1 884449665 583477418 /nfs/dbraw/zinc/47/74/18/583477418.db2.gz LACSXDNBJTWHTH-LURJTMIESA-N 0 0 154.213 0.761 20 30 ACEDRN C#CCON=C1COC[C@H]1C 884471097 583477426 /nfs/dbraw/zinc/47/74/26/583477426.db2.gz LGUOBBGDVCYPQX-SSDOTTSWSA-N 0 0 153.181 0.659 20 30 ACEDRN C[C@@H]1COCC1N=Nc1cncnc1 884464035 583477448 /nfs/dbraw/zinc/47/74/48/583477448.db2.gz AVVOKNFZPHGVBC-SSDOTTSWSA-N 0 0 192.222 0.911 20 30 ACEDRN CC[C@H](O)CNN=C1COC[C@@H]1C 884469905 583477492 /nfs/dbraw/zinc/47/74/92/583477492.db2.gz ZLWKSIBPYDWVKH-YUMQZZPRSA-N 0 0 186.255 0.369 20 30 ACEDRN C[C@H]1COCC1=NN[C@@H]1CCCOC1 884452044 583477526 /nfs/dbraw/zinc/47/75/26/583477526.db2.gz HCGBTWKXQNQBDR-DTWKUNHWSA-N 0 0 198.266 0.777 20 30 ACEDRN C=CCNN=C1COC[C@H]1C 884465031 583477532 /nfs/dbraw/zinc/47/75/32/583477532.db2.gz LASNEXOCNFIPEC-SSDOTTSWSA-N 0 0 154.213 0.784 20 30 ACEDRN C[C@H]1COCC1N=Nc1cncnc1 884464036 583477590 /nfs/dbraw/zinc/47/75/90/583477590.db2.gz AVVOKNFZPHGVBC-ZETCQYMHSA-N 0 0 192.222 0.911 20 30 ACEDRN C[C@H]1COCC1N=Nc1ccncc1 884448033 583477606 /nfs/dbraw/zinc/47/76/06/583477606.db2.gz QABIBEBYULDSTC-QMMMGPOBSA-N 0 0 191.234 0.938 20 30 ACEDRN COCCN(C)N=C1COC[C@H]1C 884464351 583477607 /nfs/dbraw/zinc/47/76/07/583477607.db2.gz MPWCRXFHXZXSSR-MRVPVSSYSA-N 0 0 186.255 0.587 20 30 ACEDRN COCCCN=NC1COC[C@@H]1C 884459086 583477618 /nfs/dbraw/zinc/47/76/18/583477618.db2.gz UYLALRJQBRKOQJ-QMMMGPOBSA-N 0 0 186.255 0.635 20 30 ACEDRN C[C@H]1COCC1=NN[C@H]1CCOC1 884457515 583477679 /nfs/dbraw/zinc/47/76/79/583477679.db2.gz DWKWEMDAUVSXBK-YUMQZZPRSA-N 0 0 184.239 0.387 20 30 ACEDRN C=CCNN=C1COC[C@@H]1C 884465032 583477655 /nfs/dbraw/zinc/47/76/55/583477655.db2.gz LASNEXOCNFIPEC-ZETCQYMHSA-N 0 0 154.213 0.784 20 30 ACEDRN COCCCN=NC1COC[C@H]1C 884459085 583477672 /nfs/dbraw/zinc/47/76/72/583477672.db2.gz UYLALRJQBRKOQJ-MRVPVSSYSA-N 0 0 186.255 0.635 20 30 ACEDRN C[C@@H]1COCC1=NN[C@H]1CCCOC1 884452043 583477698 /nfs/dbraw/zinc/47/76/98/583477698.db2.gz HCGBTWKXQNQBDR-BDAKNGLRSA-N 0 0 198.266 0.777 20 30 ACEDRN C[C@@H]1COCC1=NN[C@@H]1CCCOC1 884452046 583477736 /nfs/dbraw/zinc/47/77/36/583477736.db2.gz HCGBTWKXQNQBDR-RKDXNWHRSA-N 0 0 198.266 0.777 20 30 ACEDRN C[C@H]1COCC1N=Nc1nccn1C 884458782 583477753 /nfs/dbraw/zinc/47/77/53/583477753.db2.gz NFOFXLJRFAPIDE-ZETCQYMHSA-N 0 0 194.238 0.854 20 30 ACEDRN C[C@H]1COCC1=NN[C@@H]1CCOC1 884457513 583477756 /nfs/dbraw/zinc/47/77/56/583477756.db2.gz DWKWEMDAUVSXBK-JGVFFNPUSA-N 0 0 184.239 0.387 20 30 ACEDRN C#CCON=C1COC[C@@H]1C 884471098 583478257 /nfs/dbraw/zinc/47/82/57/583478257.db2.gz LGUOBBGDVCYPQX-ZETCQYMHSA-N 0 0 153.181 0.659 20 30 ACEDRN C=C[C@H](O)C(=O)OCCc1cn[nH]c1 884521618 583479329 /nfs/dbraw/zinc/47/93/29/583479329.db2.gz BVWAXNSZEIFTHL-QMMMGPOBSA-N 0 0 196.206 0.042 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCc1cn[nH]c1 884521617 583479640 /nfs/dbraw/zinc/47/96/40/583479640.db2.gz BVWAXNSZEIFTHL-MRVPVSSYSA-N 0 0 196.206 0.042 20 30 ACEDRN C#CC(=O)NOCc1ccccc1 135079833 583481197 /nfs/dbraw/zinc/48/11/97/583481197.db2.gz KYFFIFYWBWICSK-UHFFFAOYSA-N 0 0 175.187 0.868 20 30 ACEDRN C#Cc1cnc(N2C[C@H]3C[C@H]3C2)nc1 884591805 583481772 /nfs/dbraw/zinc/48/17/72/583481772.db2.gz ZJDXQVIKCGRSER-AOOOYVTPSA-N 0 0 185.230 0.914 20 30 ACEDRN C=CC(C)(C)CC(=O)OCC(=O)NC 884648894 583482229 /nfs/dbraw/zinc/48/22/29/583482229.db2.gz LBKKAYSKHIFTCG-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CC(C)(C)CC(=O)OCC(N)=O 884651953 583482383 /nfs/dbraw/zinc/48/23/83/583482383.db2.gz FBAFSEFIEAGAJE-UHFFFAOYSA-N 0 0 185.223 0.617 20 30 ACEDRN C#CC(=O)NCC(=C)Br 135334141 583482920 /nfs/dbraw/zinc/48/29/20/583482920.db2.gz XPXUGCWGCRDRIG-UHFFFAOYSA-N 0 0 188.024 0.644 20 30 ACEDRN C#CC(=O)NCC(=C)Cl 135334270 583483057 /nfs/dbraw/zinc/48/30/57/583483057.db2.gz JNCUAFOZCBFTBA-UHFFFAOYSA-N 0 0 143.573 0.488 20 30 ACEDRN CC#CCCNC(=O)C1=COCCO1 135361510 583483105 /nfs/dbraw/zinc/48/31/05/583483105.db2.gz CEKVUEYZDADGSJ-UHFFFAOYSA-N 0 0 195.218 0.404 20 30 ACEDRN C#CCN1CCN(CC#C)[C@@H](C)C1 216289433 583483938 /nfs/dbraw/zinc/48/39/38/583483938.db2.gz WQMQSMMIJQMCMD-NSHDSACASA-N 0 0 176.263 0.259 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C(=O)OCC)C1 884736534 583483967 /nfs/dbraw/zinc/48/39/67/583483967.db2.gz LBFDGYFXCHJTIB-MRVPVSSYSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CCN1CCN(CC#C)[C@H](C)C1 216289389 583483997 /nfs/dbraw/zinc/48/39/97/583483997.db2.gz WQMQSMMIJQMCMD-LLVKDONJSA-N 0 0 176.263 0.259 20 30 ACEDRN C#CC(=O)N1CC[C@H](C(=O)OCC)C1 884736535 583484152 /nfs/dbraw/zinc/48/41/52/583484152.db2.gz LBFDGYFXCHJTIB-QMMMGPOBSA-N 0 0 195.218 0.031 20 30 ACEDRN C#CC(=O)N1CC(=O)CC[C@@H]1C 885100319 583484410 /nfs/dbraw/zinc/48/44/10/583484410.db2.gz XRRRUVGTSSOPGH-ZETCQYMHSA-N 0 0 165.192 0.200 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(=O)CC[C@@H]1C 885078418 583484491 /nfs/dbraw/zinc/48/44/91/583484491.db2.gz MJTBQIPKLPFBCG-CBAPKCEASA-N 0 0 197.234 0.113 20 30 ACEDRN C[C@H]1CCC(=O)CN1C(=O)CC#N 885085054 583484539 /nfs/dbraw/zinc/48/45/39/583484539.db2.gz UGFJXJZQOWCCDW-ZETCQYMHSA-N 0 0 180.207 0.480 20 30 ACEDRN C[C@H]1C(=O)CCCN1C(=O)CC#N 885047940 583484566 /nfs/dbraw/zinc/48/45/66/583484566.db2.gz ICAMVNIACHGPBZ-ZETCQYMHSA-N 0 0 180.207 0.480 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCC(=O)[C@@H]1C 885055671 583484585 /nfs/dbraw/zinc/48/45/85/583484585.db2.gz CASXSRHSJSSNLY-YUMQZZPRSA-N 0 0 197.234 0.113 20 30 ACEDRN C#CC(=O)N1CC(=O)CC[C@H]1C 885100317 583484605 /nfs/dbraw/zinc/48/46/05/583484605.db2.gz XRRRUVGTSSOPGH-SSDOTTSWSA-N 0 0 165.192 0.200 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCC(=O)[C@H]1C 885042802 583484610 /nfs/dbraw/zinc/48/46/10/583484610.db2.gz ACTHPBIWPVCWMH-JGVFFNPUSA-N 0 0 194.234 0.726 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCC(=O)[C@H]1C 885055668 583484620 /nfs/dbraw/zinc/48/46/20/583484620.db2.gz CASXSRHSJSSNLY-HTQZYQBOSA-N 0 0 197.234 0.113 20 30 ACEDRN C[C@@H]1CCC(=O)CN1C(=O)CC#N 885085053 583484632 /nfs/dbraw/zinc/48/46/32/583484632.db2.gz UGFJXJZQOWCCDW-SSDOTTSWSA-N 0 0 180.207 0.480 20 30 ACEDRN CC#CC(=O)N1CCCC(=O)[C@@H]1C 885052423 583484634 /nfs/dbraw/zinc/48/46/34/583484634.db2.gz STFZGXUNGAVYLA-QMMMGPOBSA-N 0 0 179.219 0.590 20 30 ACEDRN CC#CC(=O)N1CCCC(=O)[C@H]1C 885052422 583484638 /nfs/dbraw/zinc/48/46/38/583484638.db2.gz STFZGXUNGAVYLA-MRVPVSSYSA-N 0 0 179.219 0.590 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(=O)CC[C@H]1C 885078417 583484641 /nfs/dbraw/zinc/48/46/41/583484641.db2.gz MJTBQIPKLPFBCG-APPZFPTMSA-N 0 0 197.234 0.113 20 30 ACEDRN C#CC(=O)N1CCCC(=O)[C@@H]1C 885034611 583484647 /nfs/dbraw/zinc/48/46/47/583484647.db2.gz WQDOKYRRTGEEAT-ZETCQYMHSA-N 0 0 165.192 0.200 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCC(=O)[C@H]1C 885042801 583484652 /nfs/dbraw/zinc/48/46/52/583484652.db2.gz ACTHPBIWPVCWMH-HTQZYQBOSA-N 0 0 194.234 0.726 20 30 ACEDRN C[C@@H]1C(=O)CCCN1C(=O)CC#N 885047939 583484655 /nfs/dbraw/zinc/48/46/55/583484655.db2.gz ICAMVNIACHGPBZ-SSDOTTSWSA-N 0 0 180.207 0.480 20 30 ACEDRN CC#CC(=O)N1CC(=O)CC[C@@H]1C 885082939 583484670 /nfs/dbraw/zinc/48/46/70/583484670.db2.gz ITDXNLSQPJXALT-QMMMGPOBSA-N 0 0 179.219 0.590 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(=O)CC[C@H]1C 885078420 583484684 /nfs/dbraw/zinc/48/46/84/583484684.db2.gz MJTBQIPKLPFBCG-VXNVDRBHSA-N 0 0 197.234 0.113 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCC(=O)[C@@H]1C 885055669 583484702 /nfs/dbraw/zinc/48/47/02/583484702.db2.gz CASXSRHSJSSNLY-JGVFFNPUSA-N 0 0 197.234 0.113 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCC(=O)[C@@H]1C 885042804 583484712 /nfs/dbraw/zinc/48/47/12/583484712.db2.gz ACTHPBIWPVCWMH-YUMQZZPRSA-N 0 0 194.234 0.726 20 30 ACEDRN C[C@H]1C(=O)CCCN1C(=O)[C@H](C)C#N 885042803 583484727 /nfs/dbraw/zinc/48/47/27/583484727.db2.gz ACTHPBIWPVCWMH-SFYZADRCSA-N 0 0 194.234 0.726 20 30 ACEDRN CON=CC(=O)N1CCCC(=O)[C@H]1C 885054331 583484734 /nfs/dbraw/zinc/48/47/34/583484734.db2.gz OOSNPSNAWAUZQN-SSDOTTSWSA-N 0 0 198.222 0.199 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(=O)CC[C@@H]1C 885078419 583484743 /nfs/dbraw/zinc/48/47/43/583484743.db2.gz MJTBQIPKLPFBCG-IONNQARKSA-N 0 0 197.234 0.113 20 30 ACEDRN C=C[C@H](C)NC(=O)OCCOC 885055467 583484812 /nfs/dbraw/zinc/48/48/12/583484812.db2.gz XEEHPVSRUIQAPI-ZETCQYMHSA-N 0 0 173.212 0.934 20 30 ACEDRN CC#CC(=O)N1CC(=O)CC[C@H]1C 885082938 583484849 /nfs/dbraw/zinc/48/48/49/583484849.db2.gz ITDXNLSQPJXALT-MRVPVSSYSA-N 0 0 179.219 0.590 20 30 ACEDRN C=C[C@@H](C)NC(=O)OCCOC 885055466 583484858 /nfs/dbraw/zinc/48/48/58/583484858.db2.gz XEEHPVSRUIQAPI-SSDOTTSWSA-N 0 0 173.212 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCC(=O)[C@H]1C 885055670 583484908 /nfs/dbraw/zinc/48/49/08/583484908.db2.gz CASXSRHSJSSNLY-SFYZADRCSA-N 0 0 197.234 0.113 20 30 ACEDRN C#CC(=O)N1CCCC(=O)[C@H]1C 885034610 583484924 /nfs/dbraw/zinc/48/49/24/583484924.db2.gz WQDOKYRRTGEEAT-SSDOTTSWSA-N 0 0 165.192 0.200 20 30 ACEDRN CON=CC(=O)N1CCCC(=O)[C@@H]1C 885054332 583484940 /nfs/dbraw/zinc/48/49/40/583484940.db2.gz OOSNPSNAWAUZQN-ZETCQYMHSA-N 0 0 198.222 0.199 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)OCCOC 885144832 583485274 /nfs/dbraw/zinc/48/52/74/583485274.db2.gz MQQYZTHPLORCGG-QMMMGPOBSA-N 0 0 185.223 0.723 20 30 ACEDRN COCCOC(=O)NCC1(C#N)CC1 885161860 583485286 /nfs/dbraw/zinc/48/52/86/583485286.db2.gz GJPZYUTYFRUPTD-UHFFFAOYSA-N 0 0 198.222 0.663 20 30 ACEDRN COCCOC(=O)N1CC(C#N)C1 885203710 583485355 /nfs/dbraw/zinc/48/53/55/583485355.db2.gz XONDBUDVUFCFEV-UHFFFAOYSA-N 0 0 184.195 0.225 20 30 ACEDRN C=CCN(C)C(=O)OCCOC 885119906 583485518 /nfs/dbraw/zinc/48/55/18/583485518.db2.gz NKDBTEQLUCXSEX-UHFFFAOYSA-N 0 0 173.212 0.887 20 30 ACEDRN C#CCN(C(=O)OCCOC)C1CC1 885106305 583485675 /nfs/dbraw/zinc/48/56/75/583485675.db2.gz SOETZHKIXVZJAF-UHFFFAOYSA-N 0 0 197.234 0.867 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)OCCOC 885144831 583485807 /nfs/dbraw/zinc/48/58/07/583485807.db2.gz MQQYZTHPLORCGG-MRVPVSSYSA-N 0 0 185.223 0.723 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H](OCC)C1 885330777 583486135 /nfs/dbraw/zinc/48/61/35/583486135.db2.gz JZZBDGLIBUCDRY-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](OCC)C1 885330778 583486151 /nfs/dbraw/zinc/48/61/51/583486151.db2.gz JZZBDGLIBUCDRY-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN CC#CC(=O)N1CC[C@H](OCC)C1 885335666 583486169 /nfs/dbraw/zinc/48/61/69/583486169.db2.gz WBFAXGJJTCCEDR-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN O=C(CCc1ccncc1)NO 135994853 583487076 /nfs/dbraw/zinc/48/70/76/583487076.db2.gz QQJHTYKMUGKULK-UHFFFAOYSA-N 0 0 166.180 0.520 20 30 ACEDRN C#CCN1CCC[C@@H](NC(=O)OC)C1 885513719 583487111 /nfs/dbraw/zinc/48/71/11/583487111.db2.gz DFYFQHIMVHNAMH-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCN1CCC[C@H](NC(=O)OC)C1 885513720 583487285 /nfs/dbraw/zinc/48/72/85/583487285.db2.gz DFYFQHIMVHNAMH-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C=C1CCC(C(=O)OCC(N)=O)CC1 885653358 583487957 /nfs/dbraw/zinc/48/79/57/583487957.db2.gz LNGJTGHYBMJZRH-UHFFFAOYSA-N 0 0 197.234 0.761 20 30 ACEDRN C#CCSCC(=O)O[C@H](C)C#N 885889605 583488529 /nfs/dbraw/zinc/48/85/29/583488529.db2.gz JOMXCSXDFPDHTN-SSDOTTSWSA-N 0 0 183.232 0.808 20 30 ACEDRN C#CCSCC(=O)OCC(C)=O 885889918 583488567 /nfs/dbraw/zinc/48/85/67/583488567.db2.gz WHYOWGONDRPYIM-UHFFFAOYSA-N 0 0 186.232 0.485 20 30 ACEDRN C#CCSCC(=O)O[C@@H](C)C#N 885889606 583488681 /nfs/dbraw/zinc/48/86/81/583488681.db2.gz JOMXCSXDFPDHTN-ZETCQYMHSA-N 0 0 183.232 0.808 20 30 ACEDRN C#CCSCC(=O)OCC#N 885889826 583488698 /nfs/dbraw/zinc/48/86/98/583488698.db2.gz SEYHOPGSESESPM-UHFFFAOYSA-N 0 0 169.205 0.420 20 30 ACEDRN CCN(CC#N)C[C@](C)(O)C(F)F 885980229 583489105 /nfs/dbraw/zinc/48/91/05/583489105.db2.gz WKQACTQMXIMGMI-QMMMGPOBSA-N 0 0 192.209 0.848 20 30 ACEDRN CN(CC#N)C[C@@](C)(O)C(F)F 885983710 583489159 /nfs/dbraw/zinc/48/91/59/583489159.db2.gz NFQSQFAPLKWWNK-SSDOTTSWSA-N 0 0 178.182 0.458 20 30 ACEDRN CN(CC#N)C[C@](C)(O)C(F)F 885983711 583489291 /nfs/dbraw/zinc/48/92/91/583489291.db2.gz NFQSQFAPLKWWNK-ZETCQYMHSA-N 0 0 178.182 0.458 20 30 ACEDRN CCN(CC#N)C[C@@](C)(O)C(F)F 885980228 583489726 /nfs/dbraw/zinc/48/97/26/583489726.db2.gz WKQACTQMXIMGMI-MRVPVSSYSA-N 0 0 192.209 0.848 20 30 ACEDRN CN(CCC#N)C[C@](C)(O)C(F)F 886036042 583490214 /nfs/dbraw/zinc/49/02/14/583490214.db2.gz SMULJMAYNKUULJ-QMMMGPOBSA-N 0 0 192.209 0.848 20 30 ACEDRN CN(CCC#N)C[C@@](C)(O)C(F)F 886036041 583490796 /nfs/dbraw/zinc/49/07/96/583490796.db2.gz SMULJMAYNKUULJ-MRVPVSSYSA-N 0 0 192.209 0.848 20 30 ACEDRN C#CC(C)(C)NC(=O)CCC(=O)OC 218164216 583491199 /nfs/dbraw/zinc/49/11/99/583491199.db2.gz UQUMKYSYOWOACS-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN C#CCN(CC)C(=O)c1ccn(C)n1 218013360 583491790 /nfs/dbraw/zinc/49/17/90/583491790.db2.gz QVPJSTJMOOPJIX-UHFFFAOYSA-N 0 0 191.234 0.515 20 30 ACEDRN C#CCN(CC#N)Cc1n[nH]cc1C 886187762 583492460 /nfs/dbraw/zinc/49/24/60/583492460.db2.gz BHOXVGPFSNSCCU-UHFFFAOYSA-N 0 0 188.234 0.677 20 30 ACEDRN C#CCSCCNC(=O)COC 218866958 583493930 /nfs/dbraw/zinc/49/39/30/583493930.db2.gz KHDSUIJBGVSXIQ-UHFFFAOYSA-N 0 0 187.264 0.115 20 30 ACEDRN C#CCSCCNC(=O)C1CC1 218866873 583493964 /nfs/dbraw/zinc/49/39/64/583493964.db2.gz DIJBATGWOYWYHT-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN C#CCSCCNC(=O)CC 218867322 583493987 /nfs/dbraw/zinc/49/39/87/583493987.db2.gz RABXODUZEBOVMP-UHFFFAOYSA-N 0 0 171.265 0.879 20 30 ACEDRN C#CCSCCNC(=O)OC 218864909 583494015 /nfs/dbraw/zinc/49/40/15/583494015.db2.gz UUBLSASGWBLQSP-UHFFFAOYSA-N 0 0 173.237 0.709 20 30 ACEDRN NC(=O)C#Cc1ccc2c(c1)OCO2 137470669 583494317 /nfs/dbraw/zinc/49/43/17/583494317.db2.gz SHLUHTYTDDENSD-UHFFFAOYSA-N 0 0 189.170 0.252 20 30 ACEDRN C#CCSCCNC(=O)N(C)C 218865232 583494400 /nfs/dbraw/zinc/49/44/00/583494400.db2.gz IWJBAGXLJJILMI-UHFFFAOYSA-N 0 0 186.280 0.624 20 30 ACEDRN O=C(C#Cc1ccccc1)OCCO 219196896 583497168 /nfs/dbraw/zinc/49/71/68/583497168.db2.gz RRKGONOHQYHIIX-UHFFFAOYSA-N 0 0 190.198 0.574 20 30 ACEDRN CON=CC(=O)N1C[C@H]2CCC[C@H]2C1 890271941 583500374 /nfs/dbraw/zinc/50/03/74/583500374.db2.gz REOLSEORJBZSAL-DTORHVGOSA-N 0 0 196.250 0.877 20 30 ACEDRN C#CCNC(=O)c1ccc(O)cc1O 220062674 583500622 /nfs/dbraw/zinc/50/06/22/583500622.db2.gz KGSPXDUKGWGHMT-UHFFFAOYSA-N 0 0 191.186 0.461 20 30 ACEDRN C=CCC1(O)CCN(CC(C)=O)CC1 886780463 583501146 /nfs/dbraw/zinc/50/11/46/583501146.db2.gz NWEICVRFUHIXNW-UHFFFAOYSA-N 0 0 197.278 0.978 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCO[C@@H]1C 220987144 583503628 /nfs/dbraw/zinc/50/36/28/583503628.db2.gz GHPDJBIDBGYFPF-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN O=C(C#CC1CC1)N[C@H]1C[C@H](CO)C1 886886090 583503722 /nfs/dbraw/zinc/50/37/22/583503722.db2.gz VTQYGMJEPWHWFQ-MGCOHNPYSA-N 0 0 193.246 0.287 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CO[C@@H](C)C1 221114266 583503747 /nfs/dbraw/zinc/50/37/47/583503747.db2.gz VIKYIRPKCFOEJI-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCCC(=O)N[C@H]1C[C@H](CO)C1 886894753 583503769 /nfs/dbraw/zinc/50/37/69/583503769.db2.gz GMGRJEUOLWANLG-KYZUINATSA-N 0 0 183.251 0.840 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CO[C@@H](C)C1 221114326 583503849 /nfs/dbraw/zinc/50/38/49/583503849.db2.gz VIKYIRPKCFOEJI-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCOCC(=O)N[C@H]1C[C@H](CO)C1 886894904 583503872 /nfs/dbraw/zinc/50/38/72/583503872.db2.gz MEUDGFVQRQLENK-KYZUINATSA-N 0 0 199.250 0.076 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCO[C@H]1C 220987268 583503937 /nfs/dbraw/zinc/50/39/37/583503937.db2.gz GHPDJBIDBGYFPF-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCCC(=O)N[C@H]1C[C@H](CO)C1 886888571 583504030 /nfs/dbraw/zinc/50/40/30/583504030.db2.gz JUXQZQXXRCRMHZ-MGCOHNPYSA-N 0 0 195.262 0.677 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1C[C@H](CO)C1 886886168 583504345 /nfs/dbraw/zinc/50/43/45/583504345.db2.gz ZFBJDIODZAGETM-MGCOHNPYSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CO[C@H](C)C1 221114389 583504368 /nfs/dbraw/zinc/50/43/68/583504368.db2.gz VIKYIRPKCFOEJI-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCO[C@@H]1C 220987083 583504413 /nfs/dbraw/zinc/50/44/13/583504413.db2.gz GHPDJBIDBGYFPF-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCO[C@H]1C 220987201 583504438 /nfs/dbraw/zinc/50/44/38/583504438.db2.gz GHPDJBIDBGYFPF-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CCCN[C@H](CCO)C(F)(F)F 887081437 583504733 /nfs/dbraw/zinc/50/47/33/583504733.db2.gz TVQGHCUIDLRTPT-ZCFIWIBFSA-N 0 0 196.172 0.803 20 30 ACEDRN N#CCCN[C@@H](CCO)C(F)(F)F 887081436 583504988 /nfs/dbraw/zinc/50/49/88/583504988.db2.gz TVQGHCUIDLRTPT-LURJTMIESA-N 0 0 196.172 0.803 20 30 ACEDRN C#CC(=O)N(C)CCOCC 222097292 583507530 /nfs/dbraw/zinc/50/75/30/583507530.db2.gz JJYTZAYCPYTKKK-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN CC(C)=NNS(=O)(=O)C(C)C 140179148 583507588 /nfs/dbraw/zinc/50/75/88/583507588.db2.gz XYYCHOAZQRDLIQ-UHFFFAOYSA-N 0 0 178.257 0.710 20 30 ACEDRN C#CCCCCC(=O)NCCCO 222840537 583509087 /nfs/dbraw/zinc/50/90/87/583509087.db2.gz IUICZZUTISVILP-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN C#CCCCCC(=O)N[C@H](C)CO 222841493 583509102 /nfs/dbraw/zinc/50/91/02/583509102.db2.gz WRHIMQFUOHGIFG-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCCCCC(=O)NCCO 222814992 583509124 /nfs/dbraw/zinc/50/91/24/583509124.db2.gz KCBZTRMWLAECIS-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN C#CCCCCC(=O)N[C@@H](C)CO 222841433 583509275 /nfs/dbraw/zinc/50/92/75/583509275.db2.gz WRHIMQFUOHGIFG-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCCCCC(=O)Nc1nc[nH]n1 222862632 583509362 /nfs/dbraw/zinc/50/93/62/583509362.db2.gz QMDWLNGIABUAOV-UHFFFAOYSA-N 0 0 192.222 0.937 20 30 ACEDRN C#CCCCCC(=O)NCC(=O)OC 222819177 583509395 /nfs/dbraw/zinc/50/93/95/583509395.db2.gz FQIQTDIYXUPEMC-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C#CCCCCC(=O)N(C)CCO 222840217 583509409 /nfs/dbraw/zinc/50/94/09/583509409.db2.gz CEGKBMQYTPSZCW-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN N#CC1(C(=O)N2CC[C@H]2CO)CCC1 889140864 583510157 /nfs/dbraw/zinc/51/01/57/583510157.db2.gz SZHNSOCPOQWRLY-QMMMGPOBSA-N 0 0 194.234 0.273 20 30 ACEDRN C#CCCCCC(=O)N1CC[C@@H]1CO 889147643 583510256 /nfs/dbraw/zinc/51/02/56/583510256.db2.gz LMFDEVQKUZOGTG-SNVBAGLBSA-N 0 0 195.262 0.773 20 30 ACEDRN N#CC1(C(=O)N2CC[C@@H]2CO)CCC1 889140863 583510269 /nfs/dbraw/zinc/51/02/69/583510269.db2.gz SZHNSOCPOQWRLY-MRVPVSSYSA-N 0 0 194.234 0.273 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@H]1CO 889135229 583510311 /nfs/dbraw/zinc/51/03/11/583510311.db2.gz ZBLPLCPGMVNMFC-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN C=CCCOCC(=O)N1CC[C@@H]1CO 889136873 583510367 /nfs/dbraw/zinc/51/03/67/583510367.db2.gz QILGJALISQADBR-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN C#CCCCCC(=O)N1CC[C@H]1CO 889147642 583510493 /nfs/dbraw/zinc/51/04/93/583510493.db2.gz LMFDEVQKUZOGTG-JTQLQIEISA-N 0 0 195.262 0.773 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@@H]1CO 889135228 583510550 /nfs/dbraw/zinc/51/05/50/583510550.db2.gz ZBLPLCPGMVNMFC-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN C=CCCOCC(=O)N1CC[C@H]1CO 889136874 583510595 /nfs/dbraw/zinc/51/05/95/583510595.db2.gz QILGJALISQADBR-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C#CCSCC(=O)N(C)CC 888069808 583510625 /nfs/dbraw/zinc/51/06/25/583510625.db2.gz XZZNONIIZARMGB-UHFFFAOYSA-N 0 0 171.265 0.831 20 30 ACEDRN C=CC(C)(C)C(=O)N1CC[C@@H]1CO 889155091 583510872 /nfs/dbraw/zinc/51/08/72/583510872.db2.gz VBWQOMVNINUDMQ-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CC(C)(C)C(=O)N1CC[C@H]1CO 889155092 583510954 /nfs/dbraw/zinc/51/09/54/583510954.db2.gz VBWQOMVNINUDMQ-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN C#CCCCNC(=O)CSCC#C 889256599 583511037 /nfs/dbraw/zinc/51/10/37/583511037.db2.gz BNCSOGARJURFCF-UHFFFAOYSA-N 0 0 195.287 0.882 20 30 ACEDRN C=CCONC(=O)N1C[C@H]2C[C@H]2C1 889193667 583511069 /nfs/dbraw/zinc/51/10/69/583511069.db2.gz SDLLJYRMHAWMSA-OCAPTIKFSA-N 0 0 182.223 0.765 20 30 ACEDRN C=CCCCC(=O)Nc1nnn(C)n1 889632150 583511686 /nfs/dbraw/zinc/51/16/86/583511686.db2.gz SKWCNHWTKWVDLD-UHFFFAOYSA-N 0 0 195.226 0.505 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1nnn(C)n1 889625960 583511815 /nfs/dbraw/zinc/51/18/15/583511815.db2.gz LVRAJZMOCFVWEA-UHFFFAOYSA-N 0 0 195.226 0.361 20 30 ACEDRN C=CCCC(=O)Nc1nnn(C)n1 889631820 583512024 /nfs/dbraw/zinc/51/20/24/583512024.db2.gz XSIFWNGQDBFTPL-UHFFFAOYSA-N 0 0 181.199 0.115 20 30 ACEDRN C#CCSCC(=O)NCCCC#N 889912184 583512418 /nfs/dbraw/zinc/51/24/18/583512418.db2.gz VMGIRDYQCWLEJC-UHFFFAOYSA-N 0 0 196.275 0.773 20 30 ACEDRN C=CCCC(=O)NCc1nnc(C)[nH]1 889707179 583512476 /nfs/dbraw/zinc/51/24/76/583512476.db2.gz HLZGGUKLJNFTQT-UHFFFAOYSA-N 0 0 194.238 0.696 20 30 ACEDRN C#CCSCC(=O)N[C@H](C#N)CC 889810335 583512478 /nfs/dbraw/zinc/51/24/78/583512478.db2.gz HJNBNGKOMMXMTA-QMMMGPOBSA-N 0 0 196.275 0.771 20 30 ACEDRN C#CCSCC(=O)N(C)CC=C 890050855 583512495 /nfs/dbraw/zinc/51/24/95/583512495.db2.gz YZXRLFBUUFWOAN-UHFFFAOYSA-N 0 0 183.276 0.997 20 30 ACEDRN C#CCSCC(=O)N[C@H]1CCOC1 889679400 583512511 /nfs/dbraw/zinc/51/25/11/583512511.db2.gz WUVDILBPGJFYGT-QMMMGPOBSA-N 0 0 199.275 0.258 20 30 ACEDRN C#CCSCC(=O)N[C@@H](C#N)CC 889810334 583512546 /nfs/dbraw/zinc/51/25/46/583512546.db2.gz HJNBNGKOMMXMTA-MRVPVSSYSA-N 0 0 196.275 0.771 20 30 ACEDRN C#CCSCC(=O)N[C@@H](C)C#N 889719246 583512651 /nfs/dbraw/zinc/51/26/51/583512651.db2.gz WTGBJDRGCZBRTB-ZETCQYMHSA-N 0 0 182.248 0.381 20 30 ACEDRN C#CC(=O)N[C@H](C)Cc1cccnc1 889657942 583512684 /nfs/dbraw/zinc/51/26/84/583512684.db2.gz QOCRACSMQQHQPQ-SECBINFHSA-N 0 0 188.230 0.762 20 30 ACEDRN C#CC(=O)N[C@@H](C)Cc1cccnc1 889657943 583512692 /nfs/dbraw/zinc/51/26/92/583512692.db2.gz QOCRACSMQQHQPQ-VIFPVBQESA-N 0 0 188.230 0.762 20 30 ACEDRN C#CCSCC(=O)N[C@@H]1CCOC1 889679399 583512772 /nfs/dbraw/zinc/51/27/72/583512772.db2.gz WUVDILBPGJFYGT-MRVPVSSYSA-N 0 0 199.275 0.258 20 30 ACEDRN C#CCSCC(=O)N1CCCCO1 890126115 583512914 /nfs/dbraw/zinc/51/29/14/583512914.db2.gz ULCPKCRDLFGZTO-UHFFFAOYSA-N 0 0 199.275 0.907 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H]1CCCO1 108951007 583513160 /nfs/dbraw/zinc/51/31/60/583513160.db2.gz YHKAOKZOVZTGEI-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCN(CC)C(=O)N[C@@H](C)COC 890158177 583513287 /nfs/dbraw/zinc/51/32/87/583513287.db2.gz COZSBOJNNIQDIF-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN C#CCN(CC)C(=O)[C@H]1CCCO1 108951010 583513577 /nfs/dbraw/zinc/51/35/77/583513577.db2.gz YHKAOKZOVZTGEI-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C[C@H](NC(=O)C#CC1CC1)C(C)(C)O 890462466 583513680 /nfs/dbraw/zinc/51/36/80/583513680.db2.gz HAMHISCBWDDJCO-QMMMGPOBSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCSCC(=O)NCCF 890374477 583513763 /nfs/dbraw/zinc/51/37/63/583513763.db2.gz IHTHNOUQRMLSQO-UHFFFAOYSA-N 0 0 175.228 0.439 20 30 ACEDRN CS(=O)(=O)N[C@H]1CCC[C@@H]1C#N 61889480 490016565 /nfs/dbraw/zinc/01/65/65/490016565.db2.gz ALQVJIIRWRAQRB-RQJHMYQMSA-N 0 0 188.252 0.228 20 30 ACEDRN C=CCCC(=O)NC[C@@H](O)C1CC1 70883577 490017431 /nfs/dbraw/zinc/01/74/31/490017431.db2.gz FIJAIKRGRVKKTP-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCC(=O)NC[C@H](O)C1CC1 70883568 490017602 /nfs/dbraw/zinc/01/76/02/490017602.db2.gz FIJAIKRGRVKKTP-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCNC(=O)CCc1c[nH]cn1 74726745 490021954 /nfs/dbraw/zinc/02/19/54/490021954.db2.gz LBRQJEIGZLYUMF-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN C=CCCn1cccnc1=O 123842924 490028709 /nfs/dbraw/zinc/02/87/09/490028709.db2.gz XZSVWNZAZHIKCH-UHFFFAOYSA-N 0 0 150.181 0.819 20 30 ACEDRN CC#CCCNC(=O)NC 124411952 490030006 /nfs/dbraw/zinc/03/00/06/490030006.db2.gz JYAFPBFHGFFWDK-UHFFFAOYSA-N 0 0 140.186 0.329 20 30 ACEDRN CC#CCn1cccnc1=O 124360842 490030273 /nfs/dbraw/zinc/03/02/73/490030273.db2.gz YWLYVPIDJPWKGR-UHFFFAOYSA-N 0 0 148.165 0.267 20 30 ACEDRN CC#CCC[NH2+]Cc1cn(C)nn1 125514456 490034087 /nfs/dbraw/zinc/03/40/87/490034087.db2.gz JHNNNJOYARQPQQ-UHFFFAOYSA-N 0 0 178.239 0.318 20 30 ACEDRN CC#CCCNC(=O)CCC(C)=O 125828101 490034372 /nfs/dbraw/zinc/03/43/72/490034372.db2.gz VQJZRQMYNYXYCU-UHFFFAOYSA-N 0 0 181.235 0.885 20 30 ACEDRN C=C(C)COCCNS(C)(=O)=O 125719869 490034402 /nfs/dbraw/zinc/03/44/02/490034402.db2.gz WZVSEMZHBZDKLI-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN C=C(C)COCCNC(=O)N(C)C 125642567 490034565 /nfs/dbraw/zinc/03/45/65/490034565.db2.gz NFSPEIVGFDVDKF-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN CC#CCCNc1nccn(C)c1=O 125870639 490035197 /nfs/dbraw/zinc/03/51/97/490035197.db2.gz MLGQJAYIXFMLBJ-UHFFFAOYSA-N 0 0 191.234 0.606 20 30 ACEDRN CC#CCCNC(=O)N[C@H]1CCOC1 125944061 490035259 /nfs/dbraw/zinc/03/52/59/490035259.db2.gz CKQQOSDUGSYKGD-VIFPVBQESA-N 0 0 196.250 0.488 20 30 ACEDRN CC#CCCNC(=O)N[C@@H]1CCOC1 125943867 490035301 /nfs/dbraw/zinc/03/53/01/490035301.db2.gz CKQQOSDUGSYKGD-SECBINFHSA-N 0 0 196.250 0.488 20 30 ACEDRN CC#CCCNC(=O)CCCCO 125976193 490036357 /nfs/dbraw/zinc/03/63/57/490036357.db2.gz GMSVEAOZHJJILO-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1CCOC1 127614524 490043197 /nfs/dbraw/zinc/04/31/97/490043197.db2.gz UBZDRZRIPQHWOT-QMMMGPOBSA-N 0 0 184.239 0.603 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCC 142034739 490056825 /nfs/dbraw/zinc/05/68/25/490056825.db2.gz ILOZHBPJCHUGSF-MRVPVSSYSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCC 142034875 490056891 /nfs/dbraw/zinc/05/68/91/490056891.db2.gz ILOZHBPJCHUGSF-QMMMGPOBSA-N 0 0 157.213 0.450 20 30 ACEDRN C=CCNC(=O)c1c(Cl)cnn1C 196689271 490062006 /nfs/dbraw/zinc/06/20/06/490062006.db2.gz GIEFLNVHNMMNAC-UHFFFAOYSA-N 0 0 199.641 0.989 20 30 ACEDRN COc1ccc(CC(=O)NO)c(F)c1 199420073 490063365 /nfs/dbraw/zinc/06/33/65/490063365.db2.gz FWLUNNZSFNBDCF-UHFFFAOYSA-N 0 0 199.181 0.882 20 30 ACEDRN CC(=O)CCC(=O)N(C)C[C@@H](C)C#N 203581474 490064385 /nfs/dbraw/zinc/06/43/85/490064385.db2.gz HKKGJKBMBFBXEC-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(=O)CCC(=O)N(CC#N)CC#N 203586624 490064502 /nfs/dbraw/zinc/06/45/02/490064502.db2.gz OGYLBXQEOJVCBL-UHFFFAOYSA-N 0 0 193.206 0.231 20 30 ACEDRN CC(=O)CCC(=O)N(C)CCC#N 203582954 490064513 /nfs/dbraw/zinc/06/45/13/490064513.db2.gz ARCHGXHTUIUGFW-UHFFFAOYSA-N 0 0 182.223 0.728 20 30 ACEDRN CC(=O)CCC(=O)N[C@H](C)CC#N 203582506 490064516 /nfs/dbraw/zinc/06/45/16/490064516.db2.gz LRIQGVJIAQIVQD-SSDOTTSWSA-N 0 0 182.223 0.774 20 30 ACEDRN CC(=O)CCC(=O)N(C)C[C@H](C)C#N 203581469 490064578 /nfs/dbraw/zinc/06/45/78/490064578.db2.gz HKKGJKBMBFBXEC-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(=O)CCC(=O)N[C@@H](C)CC#N 203582503 490064641 /nfs/dbraw/zinc/06/46/41/490064641.db2.gz LRIQGVJIAQIVQD-ZETCQYMHSA-N 0 0 182.223 0.774 20 30 ACEDRN C=CCn1c(SCC)n[nH]c1=O 219813065 490073398 /nfs/dbraw/zinc/07/33/98/490073398.db2.gz AXMDJTJFKHCFBQ-UHFFFAOYSA-N 0 0 185.252 0.869 20 30 ACEDRN C=CCNC(=O)c1cn(C)nc1CC 220866654 490076715 /nfs/dbraw/zinc/07/67/15/490076715.db2.gz AKDZUXRBKSNBIK-UHFFFAOYSA-N 0 0 193.250 0.898 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCCCC1 221734004 490080590 /nfs/dbraw/zinc/08/05/90/490080590.db2.gz VMOUVQQSYAHEFH-SNVBAGLBSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCCCC1 221734071 490080683 /nfs/dbraw/zinc/08/06/83/490080683.db2.gz VMOUVQQSYAHEFH-JTQLQIEISA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCNC(=O)c1cc(OC)n(C)n1 300774690 490101277 /nfs/dbraw/zinc/10/12/77/490101277.db2.gz KPGHELDWARPKKR-UHFFFAOYSA-N 0 0 195.222 0.345 20 30 ACEDRN CC#CCCNC(=O)c1n[nH]cc1C 306438318 490120797 /nfs/dbraw/zinc/12/07/97/490120797.db2.gz GGFXIZYYEBACQR-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C=C[C@H](CO)Nc1cc(C)ncn1 306510178 490123000 /nfs/dbraw/zinc/12/30/00/490123000.db2.gz KNPVQNIWPZOYBM-MRVPVSSYSA-N 0 0 179.223 0.744 20 30 ACEDRN N#C[C@H]1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1 307367836 490131544 /nfs/dbraw/zinc/13/15/44/490131544.db2.gz MPDLRWYVPFGASY-LPEHRKFASA-N 0 0 180.251 0.745 20 30 ACEDRN N#C[C@H]1CC[C@@H]([N@@H+]2CC[C@@H](O)C2)C1 307367835 490131608 /nfs/dbraw/zinc/13/16/08/490131608.db2.gz MPDLRWYVPFGASY-IVZWLZJFSA-N 0 0 180.251 0.745 20 30 ACEDRN C=C[C@H](C)Nc1ccc(=O)n(C)n1 334574887 490133335 /nfs/dbraw/zinc/13/33/35/490133335.db2.gz AHAVMGVRZKEENI-ZETCQYMHSA-N 0 0 179.223 0.767 20 30 ACEDRN C=C[C@@H](C)Nc1ccc(=O)n(C)n1 334574873 490133350 /nfs/dbraw/zinc/13/33/50/490133350.db2.gz AHAVMGVRZKEENI-SSDOTTSWSA-N 0 0 179.223 0.767 20 30 ACEDRN CCOCC(C)(C)NCC#N 378803056 490138514 /nfs/dbraw/zinc/13/85/14/490138514.db2.gz WAYSRDRMFKJTLK-UHFFFAOYSA-N 0 0 156.229 0.915 20 30 ACEDRN C=CCOCCN(C)CC#N 378806132 490138750 /nfs/dbraw/zinc/13/87/50/490138750.db2.gz YBCIMSVNJYIELU-UHFFFAOYSA-N 0 0 154.213 0.644 20 30 ACEDRN C=CCOCCOc1nc(C)no1 378805443 490139157 /nfs/dbraw/zinc/13/91/57/490139157.db2.gz XPKSLAOCZOIZLT-UHFFFAOYSA-N 0 0 184.195 0.959 20 30 ACEDRN CC#CCCNC(=O)C[C@H]1CCOC1 401231371 490145355 /nfs/dbraw/zinc/14/53/55/490145355.db2.gz BTGJAFWMKHPWGS-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCNC(=O)C[C@@H]1CCOC1 401231370 490145472 /nfs/dbraw/zinc/14/54/72/490145472.db2.gz BTGJAFWMKHPWGS-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN C=CCOCC(=O)Nc1cc(C)on1 591109120 490158990 /nfs/dbraw/zinc/15/89/90/490158990.db2.gz IKEPHFYIFRLIJR-UHFFFAOYSA-N 0 0 196.206 1.124 20 30 ACEDRN C=CCOCC(=O)Nc1cc(C)[nH]n1 591434451 490159777 /nfs/dbraw/zinc/15/97/77/490159777.db2.gz BBCBMSJFSZSOKM-UHFFFAOYSA-N 0 0 195.222 0.859 20 30 ACEDRN CC(C)NC(=O)NCCN(C)CC#N 592067553 490161492 /nfs/dbraw/zinc/16/14/92/490161492.db2.gz ZYJSNNBBSWQTFC-UHFFFAOYSA-N 0 0 198.270 0.149 20 30 ACEDRN CC[C@@H](O)CNC(=O)NC[C@@H](C)C#N 592007598 490161581 /nfs/dbraw/zinc/16/15/81/490161581.db2.gz LDGKGLXGRGNUPG-JGVFFNPUSA-N 0 0 199.254 0.216 20 30 ACEDRN CC[C@@H](O)CNC(=O)NCCCC#N 592008721 490161650 /nfs/dbraw/zinc/16/16/50/490161650.db2.gz LXWJQTBUXLDKTM-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C=CCNC(=O)C1(C(=O)NC)CCC1 592011405 490161750 /nfs/dbraw/zinc/16/17/50/490161750.db2.gz AUBSDPWTNWTCSQ-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN CC[C@@H](O)CNC(=O)NC[C@H](C)C#N 592007597 490161846 /nfs/dbraw/zinc/16/18/46/490161846.db2.gz LDGKGLXGRGNUPG-HTQZYQBOSA-N 0 0 199.254 0.216 20 30 ACEDRN Cc1cccc2nc(C(=O)NO)cn12 606264028 490163809 /nfs/dbraw/zinc/16/38/09/490163809.db2.gz LLTPGAAIXYUTMW-UHFFFAOYSA-N 0 0 191.190 0.762 20 30 ACEDRN N#Cc1cn(C[C@@H]2CCCOC2)nn1 603334092 490163056 /nfs/dbraw/zinc/16/30/56/490163056.db2.gz PFQYGLYVLKDAFU-QMMMGPOBSA-N 0 0 192.222 0.576 20 30 ACEDRN N#Cc1cn(C[C@H]2CCCOC2)nn1 603334091 490163071 /nfs/dbraw/zinc/16/30/71/490163071.db2.gz PFQYGLYVLKDAFU-MRVPVSSYSA-N 0 0 192.222 0.576 20 30 ACEDRN CN(CC#N)CC(=O)Nc1ccon1 609040223 490166375 /nfs/dbraw/zinc/16/63/75/490166375.db2.gz QEJUTUTXFHDCIH-UHFFFAOYSA-N 0 0 194.194 0.068 20 30 ACEDRN C=CCOCC(=O)Nc1cccnn1 605468292 490164116 /nfs/dbraw/zinc/16/41/16/490164116.db2.gz QJAWCQKXULDBOS-UHFFFAOYSA-N 0 0 193.206 0.618 20 30 ACEDRN CC(F)(F)C1(C(=O)NO)CC1 606248043 490164261 /nfs/dbraw/zinc/16/42/61/490164261.db2.gz CSPFZPKXYZMPQP-UHFFFAOYSA-N 0 0 165.139 0.927 20 30 ACEDRN CCC[C@@H]1C(=O)NCCN1CCC#N 611225574 490166979 /nfs/dbraw/zinc/16/69/79/490166979.db2.gz ADEARHQSDAHHPB-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN N#CCN(CCn1ccnc1)C1CC1 611224882 490167014 /nfs/dbraw/zinc/16/70/14/490167014.db2.gz NWLGIKYGIRNDJE-UHFFFAOYSA-N 0 0 190.250 0.871 20 30 ACEDRN CCC[C@H]1C(=O)NCCN1CCC#N 611225575 490167031 /nfs/dbraw/zinc/16/70/31/490167031.db2.gz ADEARHQSDAHHPB-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN C=C(C)CN(C)C(=O)CCCC(N)=O 683868227 490174776 /nfs/dbraw/zinc/17/47/76/490174776.db2.gz UWKQKAXWODESII-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C=CCCN(C)C(=O)CCCC(N)=O 683875447 490175029 /nfs/dbraw/zinc/17/50/29/490175029.db2.gz VTLMNIFMGYRCPJ-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN CC#CCCNC(=O)CCCC(N)=O 683868091 490175126 /nfs/dbraw/zinc/17/51/26/490175126.db2.gz SBNVPQTVSJJIOK-UHFFFAOYSA-N 0 0 196.250 0.172 20 30 ACEDRN C=CC[C@H](C)NC(=O)CCCC(N)=O 683853997 490175375 /nfs/dbraw/zinc/17/53/75/490175375.db2.gz XVDJFHMUEPNSQA-QMMMGPOBSA-N 0 0 198.266 0.723 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CCCC(N)=O 683853996 490175496 /nfs/dbraw/zinc/17/54/96/490175496.db2.gz XVDJFHMUEPNSQA-MRVPVSSYSA-N 0 0 198.266 0.723 20 30 ACEDRN CNC(NC1CC(CC(=O)[O-])C1)=[NH+]C 1598633075 994202080 /nfs/dbraw/zinc/20/20/80/994202080.db2.gz LACPPLSIYCQNMS-UHFFFAOYSA-N 0 0 199.254 0.035 20 30 ACEDRN C[NH+]=C(NC[C@H](C)C(=O)[O-])NC1CC1 1598634083 994218711 /nfs/dbraw/zinc/21/87/11/994218711.db2.gz WOXOKBKTKMEYSU-LURJTMIESA-N 0 0 199.254 0.035 20 30 ACEDRN C[NH+]=C(NC[C@@H](C)C(=O)[O-])NC1CC1 1598634084 994218726 /nfs/dbraw/zinc/21/87/26/994218726.db2.gz WOXOKBKTKMEYSU-ZCFIWIBFSA-N 0 0 199.254 0.035 20 30 ACEDRN C=C[C@H]([NH3+])C(C)(C)C(=O)[O-] 238100780 697708026 /nfs/dbraw/zinc/70/80/26/697708026.db2.gz FTZDNUUULZLQIM-YFKPBYRVSA-N 0 0 143.186 0.611 20 30 ACEDRN C=CCCC(=O)O[C@@H]1CNC(=O)C1 379385854 697861334 /nfs/dbraw/zinc/86/13/34/697861334.db2.gz VRBZNZRXNGIPDJ-ZETCQYMHSA-N 0 0 183.207 0.384 20 30 ACEDRN CON=CC(=O)NCCC1CCC1 379402526 697877461 /nfs/dbraw/zinc/87/74/61/697877461.db2.gz NIHLAEJCJWJMAH-UHFFFAOYSA-N 0 0 184.239 0.925 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cncs1 382425868 697924826 /nfs/dbraw/zinc/92/48/26/697924826.db2.gz YGNGQSXRBXKORB-LURJTMIESA-N 0 0 199.279 0.838 20 30 ACEDRN CC#CCCOC(=O)[C@@H](C)OC 388402699 697961124 /nfs/dbraw/zinc/96/11/24/697961124.db2.gz PJASNFZIBYYTRT-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CC(=O)NCCCOC(F)F 388411576 697962590 /nfs/dbraw/zinc/96/25/90/697962590.db2.gz YEHWPKQXFFAYJK-UHFFFAOYSA-N 0 0 177.150 0.365 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@@H]1CCCO1 394275732 698029896 /nfs/dbraw/zinc/02/98/96/698029896.db2.gz AKZIMDLRCCTBTN-JGVFFNPUSA-N 0 0 186.207 0.256 20 30 ACEDRN C[C@H]([NH2+]CCCC#N)[C@H]1C[C@@H]1C(=O)[O-] 1593264635 994566933 /nfs/dbraw/zinc/56/69/33/994566933.db2.gz LBGZTRALNMLZQO-YIZRAAEISA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H]([NH2+]CCCC#N)[C@H]1C[C@H]1C(=O)[O-] 1593264632 994567308 /nfs/dbraw/zinc/56/73/08/994567308.db2.gz LBGZTRALNMLZQO-DJLDLDEBSA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H]([NH2+]CCCC#N)[C@@H]1C[C@H]1C(=O)[O-] 1593264633 994567513 /nfs/dbraw/zinc/56/75/13/994567513.db2.gz LBGZTRALNMLZQO-XHNCKOQMSA-N 0 0 196.250 0.989 20 30 ACEDRN C[C@H]([NH2+]CCCC#N)[C@@H]1C[C@@H]1C(=O)[O-] 1593264626 994567561 /nfs/dbraw/zinc/56/75/61/994567561.db2.gz LBGZTRALNMLZQO-CIUDSAMLSA-N 0 0 196.250 0.989 20 30 ACEDRN CCC[C@H](OC)C(=O)OCC#N 837805475 698118150 /nfs/dbraw/zinc/11/81/50/698118150.db2.gz PCAQWQWCSIZJGW-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN C[C@H]1CN(C)CC1=NN1CCC1 872396372 698141490 /nfs/dbraw/zinc/14/14/90/698141490.db2.gz FICQWAMWWALHHU-QMMMGPOBSA-N 0 0 167.256 0.630 20 30 ACEDRN C[C@@H]1CN(C)CC1=NN1CCC1 872396371 698141504 /nfs/dbraw/zinc/14/15/04/698141504.db2.gz FICQWAMWWALHHU-MRVPVSSYSA-N 0 0 167.256 0.630 20 30 ACEDRN C[C@@H]1COC(=O)C1=NN1CCC1 872397623 698141476 /nfs/dbraw/zinc/14/14/76/698141476.db2.gz QYHZZJWCGOTIEN-ZCFIWIBFSA-N 0 0 168.196 0.241 20 30 ACEDRN C[C@H]1CN(CCC#N)CCO1 19426645 491020942 /nfs/dbraw/zinc/02/09/42/491020942.db2.gz UCWKWOOHGIKVRW-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@@H]1CN(CCC#N)CCO1 19426643 491021006 /nfs/dbraw/zinc/02/10/06/491021006.db2.gz UCWKWOOHGIKVRW-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@H](CC#N)N(C)CCC(=O)N(C)C 63095370 491021381 /nfs/dbraw/zinc/02/13/81/491021381.db2.gz ZLDCITDSMNORJR-SECBINFHSA-N 0 0 197.282 0.699 20 30 ACEDRN C=C(C)Cn1c(=O)ccn(C)c1=O 82614973 491022313 /nfs/dbraw/zinc/02/23/13/491022313.db2.gz ZTUHZYQPKOAOJX-UHFFFAOYSA-N 0 0 180.207 0.123 20 30 ACEDRN C=CCCS(=O)(=O)NC 82110324 491021876 /nfs/dbraw/zinc/02/18/76/491021876.db2.gz MSRWGRBWFCRVFF-UHFFFAOYSA-N 0 0 149.215 0.112 20 30 ACEDRN C=CCNC(=O)Cc1cc(C)[nH]n1 82299348 491021883 /nfs/dbraw/zinc/02/18/83/491021883.db2.gz XEUPIQXCIPPWDP-UHFFFAOYSA-N 0 0 179.223 0.563 20 30 ACEDRN C=CCNC(=O)c1n[nH]cc1C 82299253 491021985 /nfs/dbraw/zinc/02/19/85/491021985.db2.gz ISYJMMKZAVJTAO-UHFFFAOYSA-N 0 0 165.196 0.634 20 30 ACEDRN C=CCNC(=O)CNCC(F)(F)F 82314138 491022039 /nfs/dbraw/zinc/02/20/39/491022039.db2.gz CTHLXQYUQTZGKI-UHFFFAOYSA-N 0 0 196.172 0.441 20 30 ACEDRN C=CCCC(=O)NC[C@@H](C)CO 83219301 491023780 /nfs/dbraw/zinc/02/37/80/491023780.db2.gz VRYCCPFADLPBCH-MRVPVSSYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCCC(=O)NC[C@H](C)CO 83219299 491023841 /nfs/dbraw/zinc/02/38/41/491023841.db2.gz VRYCCPFADLPBCH-QMMMGPOBSA-N 0 0 171.240 0.697 20 30 ACEDRN CCOCCCN1CCO[C@H](C#N)C1 83825826 491025218 /nfs/dbraw/zinc/02/52/18/491025218.db2.gz QWJPPISDYJSENZ-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN CCOCCCN1CCO[C@@H](C#N)C1 83825827 491025283 /nfs/dbraw/zinc/02/52/83/491025283.db2.gz QWJPPISDYJSENZ-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C=CCCC(=O)N1CC(O)(CC)C1 84357964 491026598 /nfs/dbraw/zinc/02/65/98/491026598.db2.gz NHFJSVGAEUABDM-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C(CC)Cn1c(=O)ccn(C)c1=O 85070609 491026910 /nfs/dbraw/zinc/02/69/10/491026910.db2.gz KWJYAGNAHBXICY-UHFFFAOYSA-N 0 0 194.234 0.513 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)Nc1nc[nH]n1 86759506 491029181 /nfs/dbraw/zinc/02/91/81/491029181.db2.gz LPARAIALUASOFF-PHDIDXHHSA-N 0 0 196.210 0.818 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)Nc1nc[nH]n1 86759508 491029224 /nfs/dbraw/zinc/02/92/24/491029224.db2.gz LPARAIALUASOFF-NTSWFWBYSA-N 0 0 196.210 0.818 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)Nc1nc[nH]n1 86759510 491029245 /nfs/dbraw/zinc/02/92/45/491029245.db2.gz LPARAIALUASOFF-RITPCOANSA-N 0 0 196.210 0.818 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)Nc1nc[nH]n1 86759512 491029277 /nfs/dbraw/zinc/02/92/77/491029277.db2.gz LPARAIALUASOFF-WDSKDSINSA-N 0 0 196.210 0.818 20 30 ACEDRN CC#CCNc1ccn(C)n1 86780578 491029302 /nfs/dbraw/zinc/02/93/02/491029302.db2.gz XFMRQZCWVPELIE-UHFFFAOYSA-N 0 0 149.197 0.855 20 30 ACEDRN CC#CCOc1ccc(CO)nc1 86792631 491029422 /nfs/dbraw/zinc/02/94/22/491029422.db2.gz VMOUDYOTCZNPQK-UHFFFAOYSA-N 0 0 177.203 0.976 20 30 ACEDRN CC#CCOc1coc(CO)cc1=O 86880368 491029759 /nfs/dbraw/zinc/02/97/59/491029759.db2.gz COJPQKDBYMOUOW-UHFFFAOYSA-N 0 0 194.186 0.534 20 30 ACEDRN C=C[C@@H](C)Nc1ccc(C(N)=O)nn1 130649038 491034101 /nfs/dbraw/zinc/03/41/01/491034101.db2.gz UNFZTDZKWCWEHV-ZCFIWIBFSA-N 0 0 192.222 0.562 20 30 ACEDRN Cc1ncccc1C(=O)NO 87123088 491029936 /nfs/dbraw/zinc/02/99/36/491029936.db2.gz FZMIGNRHKGRNPB-UHFFFAOYSA-N 0 0 152.153 0.509 20 30 ACEDRN C=CCNC(=O)C[C@@H](C)COC 87232382 491029941 /nfs/dbraw/zinc/02/99/41/491029941.db2.gz RNRSWXKFLFNGDO-MRVPVSSYSA-N 0 0 171.240 0.961 20 30 ACEDRN C=CCNC(=O)C[C@H](C)COC 87232381 491029987 /nfs/dbraw/zinc/02/99/87/491029987.db2.gz RNRSWXKFLFNGDO-QMMMGPOBSA-N 0 0 171.240 0.961 20 30 ACEDRN C=C[C@@H](C)Nc1ccc2nnnn2n1 130645847 491034125 /nfs/dbraw/zinc/03/41/25/491034125.db2.gz OQPDBQZROLJNGY-ZCFIWIBFSA-N 0 0 190.210 0.506 20 30 ACEDRN C=C[C@@H](C)NC(=O)COC 130664237 491034159 /nfs/dbraw/zinc/03/41/59/491034159.db2.gz PMKFQHXEZAUOBN-ZCFIWIBFSA-N 0 0 143.186 0.324 20 30 ACEDRN C=C[C@H](C)NC(=O)COC 130664025 491034192 /nfs/dbraw/zinc/03/41/92/491034192.db2.gz PMKFQHXEZAUOBN-LURJTMIESA-N 0 0 143.186 0.324 20 30 ACEDRN C=C[C@H](C)Nc1ccc(C(N)=O)nn1 130648811 491034197 /nfs/dbraw/zinc/03/41/97/491034197.db2.gz UNFZTDZKWCWEHV-LURJTMIESA-N 0 0 192.222 0.562 20 30 ACEDRN C=C[C@H](C)Nc1ccc2nnnn2n1 130645629 491034201 /nfs/dbraw/zinc/03/42/01/491034201.db2.gz OQPDBQZROLJNGY-LURJTMIESA-N 0 0 190.210 0.506 20 30 ACEDRN C=C(C)CN(CC)C(=O)c1nc[nH]n1 87441873 491031006 /nfs/dbraw/zinc/03/10/06/491031006.db2.gz TUEOXHFGJQLFLV-UHFFFAOYSA-N 0 0 194.238 0.843 20 30 ACEDRN C=CCN(CC=C)C(=O)c1nc[nH]n1 87441220 491031061 /nfs/dbraw/zinc/03/10/61/491031061.db2.gz ZGGMGXBEQAWBHB-UHFFFAOYSA-N 0 0 192.222 0.619 20 30 ACEDRN C=C[C@H](C)NS(C)(=O)=O 130701154 491034235 /nfs/dbraw/zinc/03/42/35/491034235.db2.gz RYLYTAIZUJJCSR-YFKPBYRVSA-N 0 0 149.215 0.110 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCC(=O)NC1 130682205 491034240 /nfs/dbraw/zinc/03/42/40/491034240.db2.gz LBYQTGHZUGGIRT-SFYZADRCSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCC(=O)NC1 130681539 491034247 /nfs/dbraw/zinc/03/42/47/491034247.db2.gz LBYQTGHZUGGIRT-JGVFFNPUSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NS(C)(=O)=O 130701360 491034249 /nfs/dbraw/zinc/03/42/49/491034249.db2.gz RYLYTAIZUJJCSR-RXMQYKEDSA-N 0 0 149.215 0.110 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCC(=O)NC1 130681789 491034256 /nfs/dbraw/zinc/03/42/56/491034256.db2.gz LBYQTGHZUGGIRT-HTQZYQBOSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](C)OC 130685438 491034260 /nfs/dbraw/zinc/03/42/60/491034260.db2.gz NVWHRVSLCFZBLJ-BQBZGAKWSA-N 0 0 157.213 0.712 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCC(=O)NC1 130682000 491034278 /nfs/dbraw/zinc/03/42/78/491034278.db2.gz LBYQTGHZUGGIRT-YUMQZZPRSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)CC 130701790 491034281 /nfs/dbraw/zinc/03/42/81/491034281.db2.gz JVAROTWCGAUOIF-ZCFIWIBFSA-N 0 0 163.242 0.500 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)CC 130701590 491034294 /nfs/dbraw/zinc/03/42/94/491034294.db2.gz JVAROTWCGAUOIF-LURJTMIESA-N 0 0 163.242 0.500 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](C)OC 130685237 491034303 /nfs/dbraw/zinc/03/43/03/491034303.db2.gz NVWHRVSLCFZBLJ-RNFRBKRXSA-N 0 0 157.213 0.712 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](C)OC 130685033 491034312 /nfs/dbraw/zinc/03/43/12/491034312.db2.gz NVWHRVSLCFZBLJ-NKWVEPMBSA-N 0 0 157.213 0.712 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](C)OC 130685686 491034315 /nfs/dbraw/zinc/03/43/15/491034315.db2.gz NVWHRVSLCFZBLJ-RQJHMYQMSA-N 0 0 157.213 0.712 20 30 ACEDRN C=C(C)CN1C[C@@H](CO)OC[C@H]1C 88094389 491032974 /nfs/dbraw/zinc/03/29/74/491032974.db2.gz NIVWFTOTHUYEIY-ZJUUUORDSA-N 0 0 185.267 0.644 20 30 ACEDRN C=CCN1C[C@H](CO)OC[C@@H]1C 88094388 491033000 /nfs/dbraw/zinc/03/30/00/491033000.db2.gz TVULJJJWEWGQQL-DTWKUNHWSA-N 0 0 171.240 0.254 20 30 ACEDRN C=C(C)CN1C[C@H](CO)OC[C@H]1C 88094391 491033044 /nfs/dbraw/zinc/03/30/44/491033044.db2.gz NIVWFTOTHUYEIY-NXEZZACHSA-N 0 0 185.267 0.644 20 30 ACEDRN C=CCN1C[C@@H](CO)OC[C@H]1C 88094385 491033047 /nfs/dbraw/zinc/03/30/47/491033047.db2.gz TVULJJJWEWGQQL-BDAKNGLRSA-N 0 0 171.240 0.254 20 30 ACEDRN C=C(C)CN1C[C@H](CO)OC[C@@H]1C 88094392 491033050 /nfs/dbraw/zinc/03/30/50/491033050.db2.gz NIVWFTOTHUYEIY-VHSXEESVSA-N 0 0 185.267 0.644 20 30 ACEDRN C=CCN1C[C@H](CO)OC[C@H]1C 88094387 491033069 /nfs/dbraw/zinc/03/30/69/491033069.db2.gz TVULJJJWEWGQQL-RKDXNWHRSA-N 0 0 171.240 0.254 20 30 ACEDRN CC#CCN1C[C@H](CO)OC[C@@H]1C 88094225 491033101 /nfs/dbraw/zinc/03/31/01/491033101.db2.gz RYCKDWXNBWGVNX-VHSXEESVSA-N 0 0 183.251 0.091 20 30 ACEDRN CC#CCN1C[C@@H](CO)OC[C@@H]1C 88094226 491033113 /nfs/dbraw/zinc/03/31/13/491033113.db2.gz RYCKDWXNBWGVNX-UWVGGRQHSA-N 0 0 183.251 0.091 20 30 ACEDRN C=C(C)CN1C[C@@H](CO)OC[C@@H]1C 88094390 491033186 /nfs/dbraw/zinc/03/31/86/491033186.db2.gz NIVWFTOTHUYEIY-UWVGGRQHSA-N 0 0 185.267 0.644 20 30 ACEDRN C=CCN1C[C@@H](CO)OC[C@@H]1C 88094386 491033211 /nfs/dbraw/zinc/03/32/11/491033211.db2.gz TVULJJJWEWGQQL-IUCAKERBSA-N 0 0 171.240 0.254 20 30 ACEDRN O=C(C[C@@H]1CCCO1)NO 88242904 491033401 /nfs/dbraw/zinc/03/34/01/491033401.db2.gz PTCIJKADLWKZGA-YFKPBYRVSA-N 0 0 145.158 0.061 20 30 ACEDRN C=C[C@@H](C)NCc1cn(C)nn1 130481874 491033876 /nfs/dbraw/zinc/03/38/76/491033876.db2.gz ITBPXLVWFTXMSU-SSDOTTSWSA-N 0 0 166.228 0.479 20 30 ACEDRN C=C[C@H](C)NCc1cn(C)nn1 130481646 491033893 /nfs/dbraw/zinc/03/38/93/491033893.db2.gz ITBPXLVWFTXMSU-ZETCQYMHSA-N 0 0 166.228 0.479 20 30 ACEDRN C=C(C)COCCNC(=O)COC 131403641 491034698 /nfs/dbraw/zinc/03/46/98/491034698.db2.gz FQOIHOPASHOARW-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN C=C(C)COCCNC(=O)NCC 131338085 491034714 /nfs/dbraw/zinc/03/47/14/491034714.db2.gz QDDRMLIZRZNLCM-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=C(C)COCCNC(=O)NC 131338546 491034747 /nfs/dbraw/zinc/03/47/47/491034747.db2.gz BSUILVBXLOJDRM-UHFFFAOYSA-N 0 0 172.228 0.508 20 30 ACEDRN C=C(C)COCCNc1nnnn1C 131356779 491034793 /nfs/dbraw/zinc/03/47/93/491034793.db2.gz ASELNLXYOLUXJH-UHFFFAOYSA-N 0 0 197.242 0.215 20 30 ACEDRN C=CCN(C(=O)c1cn[nH]n1)C1CC1 131893655 491035484 /nfs/dbraw/zinc/03/54/84/491035484.db2.gz SPNAYDBVIDRADQ-UHFFFAOYSA-N 0 0 192.222 0.595 20 30 ACEDRN C=CCN(C(=O)c1nc[nH]n1)C1CC1 131891893 491035519 /nfs/dbraw/zinc/03/55/19/491035519.db2.gz YMKPZWUZZNJXMO-UHFFFAOYSA-N 0 0 192.222 0.595 20 30 ACEDRN C=CCN(C)C(=O)c1cn[nH]n1 131887349 491035521 /nfs/dbraw/zinc/03/55/21/491035521.db2.gz ZYHMTUOMFJIMDJ-UHFFFAOYSA-N 0 0 166.184 0.063 20 30 ACEDRN C=CCN(C(=O)COC)C1CC1 132195313 491036092 /nfs/dbraw/zinc/03/60/92/491036092.db2.gz NBKVFIVLWVCHHX-UHFFFAOYSA-N 0 0 169.224 0.810 20 30 ACEDRN C=CCN(C)S(=O)(=O)CCC 132200364 491036113 /nfs/dbraw/zinc/03/61/13/491036113.db2.gz OVSZOPGEAASZGB-UHFFFAOYSA-N 0 0 177.269 0.844 20 30 ACEDRN C=CCN(C)S(=O)(=O)CC 132200597 491036241 /nfs/dbraw/zinc/03/62/41/491036241.db2.gz ZEACXOATCHOWJK-UHFFFAOYSA-N 0 0 163.242 0.454 20 30 ACEDRN C=C(C)CNS(=O)(=O)NC(C)C 133029237 491037250 /nfs/dbraw/zinc/03/72/50/491037250.db2.gz JFGXYDMDTRRESJ-UHFFFAOYSA-N 0 0 192.284 0.395 20 30 ACEDRN C=CCCOCCN1C(=O)CNC1=O 226054828 491042382 /nfs/dbraw/zinc/04/23/82/491042382.db2.gz XAKLLSDGHHNVCJ-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN C=C(C)COCCN1C(=O)CNC1=O 226055887 491042415 /nfs/dbraw/zinc/04/24/15/491042415.db2.gz IVHNVOXLMLDGGL-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN CC#CCCNC(=O)COCCOC 226803418 491043107 /nfs/dbraw/zinc/04/31/07/491043107.db2.gz VKGLGYYXGBAYRF-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C=CCCOCCNC(=O)NC 229859278 491045675 /nfs/dbraw/zinc/04/56/75/491045675.db2.gz VJBFNGYAJWEDGS-UHFFFAOYSA-N 0 0 172.228 0.508 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCC#CC 306342498 491048951 /nfs/dbraw/zinc/04/89/51/491048951.db2.gz MFEDTYDGQVANJM-MRVPVSSYSA-N 0 0 166.224 0.883 20 30 ACEDRN C=C[C@@H](C)NC(=O)COCCOC 229065354 491044975 /nfs/dbraw/zinc/04/49/75/491044975.db2.gz AZHSYPRFHUFSGC-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C=C[C@H](C)NC(=O)COCCOC 229065365 491045024 /nfs/dbraw/zinc/04/50/24/491045024.db2.gz AZHSYPRFHUFSGC-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=CCCOCCNC(=O)N(C)C 229862726 491045625 /nfs/dbraw/zinc/04/56/25/491045625.db2.gz JBRQVSMNRMRCJM-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN C=CCCOCCNC(N)=O 229859291 491045630 /nfs/dbraw/zinc/04/56/30/491045630.db2.gz QWJUCKPFUVJDJL-UHFFFAOYSA-N 0 0 158.201 0.247 20 30 ACEDRN C=CCCC(=O)NC[C@]1(O)CCOC1 229686432 491045635 /nfs/dbraw/zinc/04/56/35/491045635.db2.gz IUXSHCRMTXQEPK-SNVBAGLBSA-N 0 0 199.250 0.220 20 30 ACEDRN C=CCCOCCNS(C)(=O)=O 229874463 491045660 /nfs/dbraw/zinc/04/56/60/491045660.db2.gz YXAQAANOVVOTBD-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN C=CCCOCCNC(=O)NCC 229859302 491045661 /nfs/dbraw/zinc/04/56/61/491045661.db2.gz OTMRBVWBSJUKDF-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=CCCOCCNc1nnnn1C 229869968 491045670 /nfs/dbraw/zinc/04/56/70/491045670.db2.gz KOXZZVFOPIFYCP-UHFFFAOYSA-N 0 0 197.242 0.215 20 30 ACEDRN C=CCCC(=O)NC[C@@]1(O)CCOC1 229686423 491045693 /nfs/dbraw/zinc/04/56/93/491045693.db2.gz IUXSHCRMTXQEPK-JTQLQIEISA-N 0 0 199.250 0.220 20 30 ACEDRN CCc1cc(NCC#CCO)ncn1 306207558 491046610 /nfs/dbraw/zinc/04/66/10/491046610.db2.gz YEOSXIFIOJZMHU-UHFFFAOYSA-N 0 0 191.234 0.447 20 30 ACEDRN C=CCn1nc(C(C)=O)ccc1=O 306220797 491046873 /nfs/dbraw/zinc/04/68/73/491046873.db2.gz OQUOCJCMRBUOLM-UHFFFAOYSA-N 0 0 178.191 0.632 20 30 ACEDRN O=C(NO)c1cccn1C1CC1 306228136 491046965 /nfs/dbraw/zinc/04/69/65/491046965.db2.gz HTNQSFOCCOOISB-UHFFFAOYSA-N 0 0 166.180 0.942 20 30 ACEDRN CC#CCNc1ncnc2n[nH]cc12 306249800 491047253 /nfs/dbraw/zinc/04/72/53/491047253.db2.gz RCLHOFIUCCYFHP-UHFFFAOYSA-N 0 0 187.206 0.788 20 30 ACEDRN CC#CCn1cnc(C)cc1=O 306250393 491047272 /nfs/dbraw/zinc/04/72/72/491047272.db2.gz RXNZVPQCXIVBBR-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnco1 306257722 491047340 /nfs/dbraw/zinc/04/73/40/491047340.db2.gz QUYLWYYLPYKKIT-ZCFIWIBFSA-N 0 0 166.180 0.979 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnco1 306257721 491047398 /nfs/dbraw/zinc/04/73/98/491047398.db2.gz QUYLWYYLPYKKIT-LURJTMIESA-N 0 0 166.180 0.979 20 30 ACEDRN COCC#CCSc1cn[nH]n1 306263505 491047461 /nfs/dbraw/zinc/04/74/61/491047461.db2.gz NKLNHARPOQZSJV-UHFFFAOYSA-N 0 0 183.236 0.547 20 30 ACEDRN C=C(C)CNC(=O)NCC#CC 306374282 491049676 /nfs/dbraw/zinc/04/96/76/491049676.db2.gz KUFIAQNVVVPFGQ-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN C=CCO[C@H](C)C(=O)NO 306278025 491047744 /nfs/dbraw/zinc/04/77/44/491047744.db2.gz VQNDUWSWWMHOKS-RXMQYKEDSA-N 0 0 145.158 0.083 20 30 ACEDRN C=CCO[C@@H](C)C(=O)NO 306278026 491047828 /nfs/dbraw/zinc/04/78/28/491047828.db2.gz VQNDUWSWWMHOKS-YFKPBYRVSA-N 0 0 145.158 0.083 20 30 ACEDRN CC#CCN1CCN(C)C(=O)[C@@H]1C 306284075 491047863 /nfs/dbraw/zinc/04/78/63/491047863.db2.gz JFFLIAPJGFPZKB-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN Cc1cnc(C(=O)NO)c(C)c1 306282886 491047886 /nfs/dbraw/zinc/04/78/86/491047886.db2.gz HRWMNPBNRRUCDU-UHFFFAOYSA-N 0 0 166.180 0.817 20 30 ACEDRN CC#CCN1CCN(C)C(=O)[C@H]1C 306284074 491047915 /nfs/dbraw/zinc/04/79/15/491047915.db2.gz JFFLIAPJGFPZKB-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN CCc1cc(C(=O)NO)nn1C 306282875 491047944 /nfs/dbraw/zinc/04/79/44/491047944.db2.gz IJXJQIDXUBSSHN-UHFFFAOYSA-N 0 0 169.184 0.102 20 30 ACEDRN CCC(C)(C)C(=O)NCC#CCO 306290385 491048092 /nfs/dbraw/zinc/04/80/92/491048092.db2.gz PKDQYKYTCUWCKG-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN COCC#CCN1CCOC[C@H]1C 306301150 491048273 /nfs/dbraw/zinc/04/82/73/491048273.db2.gz GEDMKQBHLCRDFF-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN COCC#CCn1c(C)csc1=O 306313556 491048340 /nfs/dbraw/zinc/04/83/40/491048340.db2.gz OPSVECHKOSJSTH-UHFFFAOYSA-N 0 0 197.259 0.868 20 30 ACEDRN CC#CCCNC(=O)C1CC(=O)C1 306314896 491048368 /nfs/dbraw/zinc/04/83/68/491048368.db2.gz OUKUMBDTHLPSQJ-UHFFFAOYSA-N 0 0 179.219 0.495 20 30 ACEDRN C=CCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 306326956 491048494 /nfs/dbraw/zinc/04/84/94/491048494.db2.gz MKPCELIIQLQXDV-IWSPIJDZSA-N 0 0 181.235 0.714 20 30 ACEDRN C=C(C)CNc1nccn2nnnc12 306330681 491048611 /nfs/dbraw/zinc/04/86/11/491048611.db2.gz CNEVRRIXXSVJGP-UHFFFAOYSA-N 0 0 190.210 0.507 20 30 ACEDRN CCc1onc(C)c1C(=O)NO 306330439 491048636 /nfs/dbraw/zinc/04/86/36/491048636.db2.gz PEBBJHWWMQRUMM-UHFFFAOYSA-N 0 0 170.168 0.664 20 30 ACEDRN C=CCn1cnc2c(c1=O)CCCN2 306336294 491048850 /nfs/dbraw/zinc/04/88/50/491048850.db2.gz SSTCFVCVPUYALI-UHFFFAOYSA-N 0 0 191.234 0.787 20 30 ACEDRN CCOc1ccc(C(=O)NO)cn1 306342111 491048920 /nfs/dbraw/zinc/04/89/20/491048920.db2.gz YYGIRMPXRYNMGO-UHFFFAOYSA-N 0 0 182.179 0.599 20 30 ACEDRN C=C[C@H](C)NC(=O)NCC#CC 306342503 491048932 /nfs/dbraw/zinc/04/89/32/491048932.db2.gz MFEDTYDGQVANJM-QMMMGPOBSA-N 0 0 166.224 0.883 20 30 ACEDRN CC#CCNC(=O)[C@](C)(O)C1CC1 306342038 491048972 /nfs/dbraw/zinc/04/89/72/491048972.db2.gz YSBIZLBGDVAKGG-SNVBAGLBSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(O)C1CC1 306342037 491049008 /nfs/dbraw/zinc/04/90/08/491049008.db2.gz YSBIZLBGDVAKGG-JTQLQIEISA-N 0 0 181.235 0.287 20 30 ACEDRN CSc1ncccc1C(=O)NO 306364751 491049388 /nfs/dbraw/zinc/04/93/88/491049388.db2.gz CZRNNGYZAXKNTB-UHFFFAOYSA-N 0 0 184.220 0.923 20 30 ACEDRN CC#CCNC(=O)C[C@@H]1CCCO1 306386295 491049851 /nfs/dbraw/zinc/04/98/51/491049851.db2.gz SCXXMFNPZACYHA-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN CC(C)CSCC(=O)NO 306413421 491050338 /nfs/dbraw/zinc/05/03/38/491050338.db2.gz NCLRENWIUMVUBG-UHFFFAOYSA-N 0 0 163.242 0.881 20 30 ACEDRN C=C(C)CNC(=O)c1cnco1 306421354 491050507 /nfs/dbraw/zinc/05/05/07/491050507.db2.gz ZKCUSYNDKFJQMD-UHFFFAOYSA-N 0 0 166.180 0.981 20 30 ACEDRN COc1cc(C(=O)NO)cc(C)n1 306445592 491051190 /nfs/dbraw/zinc/05/11/90/491051190.db2.gz QRLALRNXRGVVFL-UHFFFAOYSA-N 0 0 182.179 0.518 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](C)O 306445469 491051215 /nfs/dbraw/zinc/05/12/15/491051215.db2.gz STPGKSCUIQWWKP-ZCFIWIBFSA-N 0 0 143.186 0.012 20 30 ACEDRN C=C[C@H](CO)Nc1cncc(C)n1 306629495 491054116 /nfs/dbraw/zinc/05/41/16/491054116.db2.gz LKEWPVJFOPDELH-MRVPVSSYSA-N 0 0 179.223 0.744 20 30 ACEDRN C=C[C@H](CO)Nc1ccnc(C)n1 306463423 491051703 /nfs/dbraw/zinc/05/17/03/491051703.db2.gz HBUDYIUKZJVPEP-MRVPVSSYSA-N 0 0 179.223 0.744 20 30 ACEDRN COCC#CCSc1nc[nH]n1 306479210 491051780 /nfs/dbraw/zinc/05/17/80/491051780.db2.gz CSBGWDZFBNZIMX-UHFFFAOYSA-N 0 0 183.236 0.547 20 30 ACEDRN CC#CCN1C(=O)NC(C)(C)C1=O 306481114 491051949 /nfs/dbraw/zinc/05/19/49/491051949.db2.gz DAXMLBDPCGGASU-UHFFFAOYSA-N 0 0 180.207 0.340 20 30 ACEDRN COCC[C@H](C)C(=O)NO 306489666 491052078 /nfs/dbraw/zinc/05/20/78/491052078.db2.gz UBZFBGMZUNGIBU-YFKPBYRVSA-N 0 0 147.174 0.164 20 30 ACEDRN COCC[C@@H](C)C(=O)NO 306489663 491052081 /nfs/dbraw/zinc/05/20/81/491052081.db2.gz UBZFBGMZUNGIBU-RXMQYKEDSA-N 0 0 147.174 0.164 20 30 ACEDRN CC#CCCSc1nnnn1C 306487717 491052091 /nfs/dbraw/zinc/05/20/91/491052091.db2.gz JYSJRVVFDDQKSF-UHFFFAOYSA-N 0 0 182.252 0.716 20 30 ACEDRN C=C(C)CN1CCN(C)C(=O)[C@@H]1C 306677064 491054457 /nfs/dbraw/zinc/05/44/57/491054457.db2.gz XZBSJDXIUKNIBT-VIFPVBQESA-N 0 0 182.267 0.725 20 30 ACEDRN C=C(C)CN1CCN(C)C(=O)[C@H]1C 306677063 491054463 /nfs/dbraw/zinc/05/44/63/491054463.db2.gz XZBSJDXIUKNIBT-SECBINFHSA-N 0 0 182.267 0.725 20 30 ACEDRN C=CCn1nc(CO)c(=O)cc1C 306527282 491052728 /nfs/dbraw/zinc/05/27/28/491052728.db2.gz WXQFCWAJZOPVAH-UHFFFAOYSA-N 0 0 180.207 0.230 20 30 ACEDRN C=C[C@H](CO)Nc1ncccn1 306550083 491053185 /nfs/dbraw/zinc/05/31/85/491053185.db2.gz HEFBYRPBHOPHBG-SSDOTTSWSA-N 0 0 165.196 0.435 20 30 ACEDRN Cc1cnccc1C(=O)NO 306586514 491053717 /nfs/dbraw/zinc/05/37/17/491053717.db2.gz LDWKIQKYOGIUPM-UHFFFAOYSA-N 0 0 152.153 0.509 20 30 ACEDRN CCc1nc(C(=O)NO)co1 306689479 491054625 /nfs/dbraw/zinc/05/46/25/491054625.db2.gz KWQYTSUGFYGPNB-UHFFFAOYSA-N 0 0 156.141 0.356 20 30 ACEDRN C=CCNC(=O)C1=CCOCC1 306698538 491054775 /nfs/dbraw/zinc/05/47/75/491054775.db2.gz XOIKSLNRGCSLBG-UHFFFAOYSA-N 0 0 167.208 0.635 20 30 ACEDRN C=CCn1cccc1C(=O)NO 306706378 491054918 /nfs/dbraw/zinc/05/49/18/491054918.db2.gz JROZAZBUUIZTTQ-UHFFFAOYSA-N 0 0 166.180 0.793 20 30 ACEDRN CC#CC[N@H+](C)C1(CO)CC1 306719112 491055136 /nfs/dbraw/zinc/05/51/36/491055136.db2.gz XBHQWVQGYZNPHF-UHFFFAOYSA-N 0 0 153.225 0.466 20 30 ACEDRN CC#CCNC(=O)NCC(C)C 306758103 491055519 /nfs/dbraw/zinc/05/55/19/491055519.db2.gz OCKXRQDYICHFRT-UHFFFAOYSA-N 0 0 168.240 0.965 20 30 ACEDRN Cc1ncccc1CC(=O)NO 306758410 491055531 /nfs/dbraw/zinc/05/55/31/491055531.db2.gz OINROBYHMPGWQS-UHFFFAOYSA-N 0 0 166.180 0.438 20 30 ACEDRN Cc1cc(C(=O)NO)nn1C(F)F 306800720 491055988 /nfs/dbraw/zinc/05/59/88/491055988.db2.gz PCIROZCUDWKUBO-UHFFFAOYSA-N 0 0 191.137 0.706 20 30 ACEDRN O=C(NO)C(F)(F)c1ccccn1 306867983 491056332 /nfs/dbraw/zinc/05/63/32/491056332.db2.gz QEJSYYPHHVLAOE-UHFFFAOYSA-N 0 0 188.133 0.679 20 30 ACEDRN CC1(C)CC(C(=O)NO)C1 307208426 491059427 /nfs/dbraw/zinc/05/94/27/491059427.db2.gz JMPVHZNRUIGTRB-UHFFFAOYSA-N 0 0 143.186 0.928 20 30 ACEDRN CC#CCNC(=O)C[C@H]1CCOC1 306961323 491057146 /nfs/dbraw/zinc/05/71/46/491057146.db2.gz JGVVYSGVYMLYAK-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN O=C(NO)c1cccc2nccn12 307205123 491059478 /nfs/dbraw/zinc/05/94/78/491059478.db2.gz JGDRHGLKGIVRHR-UHFFFAOYSA-N 0 0 177.163 0.453 20 30 ACEDRN C[C@@H](Cn1cccn1)C(=O)NO 306987580 491057378 /nfs/dbraw/zinc/05/73/78/491057378.db2.gz QFGSHULZPISULC-LURJTMIESA-N 0 0 169.184 0.025 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cocn1 306993521 491057539 /nfs/dbraw/zinc/05/75/39/491057539.db2.gz ZPNIPRDMPAPRJQ-ZCFIWIBFSA-N 0 0 166.180 0.979 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cocn1 306993520 491057541 /nfs/dbraw/zinc/05/75/41/491057541.db2.gz ZPNIPRDMPAPRJQ-LURJTMIESA-N 0 0 166.180 0.979 20 30 ACEDRN CC#CCNC(=O)CC(C)(C)O 306989685 491057575 /nfs/dbraw/zinc/05/75/75/491057575.db2.gz HSEOJMPYRZYCTK-UHFFFAOYSA-N 0 0 169.224 0.287 20 30 ACEDRN C[C@H](Cn1cccn1)C(=O)NO 306987581 491057581 /nfs/dbraw/zinc/05/75/81/491057581.db2.gz QFGSHULZPISULC-ZCFIWIBFSA-N 0 0 169.184 0.025 20 30 ACEDRN CC#CCCNC(=O)c1cnc[nH]1 307009299 491057980 /nfs/dbraw/zinc/05/79/80/491057980.db2.gz HWLQVQVPHWJYKB-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN CC#CCCn1cnc(C)cc1=O 307031553 491058049 /nfs/dbraw/zinc/05/80/49/491058049.db2.gz KGDQPHGLKXVZMJ-UHFFFAOYSA-N 0 0 176.219 0.965 20 30 ACEDRN Cc1ccc2n[nH]c(C(=O)NO)c2c1 307071407 491058351 /nfs/dbraw/zinc/05/83/51/491058351.db2.gz GMLDIXYDJMNTKL-UHFFFAOYSA-N 0 0 191.190 0.990 20 30 ACEDRN C=C(C)CN(C)C(=O)CO 307097290 491058484 /nfs/dbraw/zinc/05/84/84/491058484.db2.gz PVTXEBGONGJMOD-UHFFFAOYSA-N 0 0 143.186 0.013 20 30 ACEDRN C=CCCS(=O)(=O)NCC 307107681 491058565 /nfs/dbraw/zinc/05/85/65/491058565.db2.gz ZLOPNWAYDVSSCG-UHFFFAOYSA-N 0 0 163.242 0.502 20 30 ACEDRN CCSCCC(=O)NO 307108003 491058668 /nfs/dbraw/zinc/05/86/68/491058668.db2.gz ZTYIYXRJZABRQP-UHFFFAOYSA-N 0 0 149.215 0.635 20 30 ACEDRN O=C(NO)c1coc(CC2CC2)n1 307211805 491059625 /nfs/dbraw/zinc/05/96/25/491059625.db2.gz UFDUWYDEIGUXMD-UHFFFAOYSA-N 0 0 182.179 0.746 20 30 ACEDRN C=CCNC(=O)c1nc(C)no1 307213471 491059640 /nfs/dbraw/zinc/05/96/40/491059640.db2.gz XRGNEBOIROSDOL-UHFFFAOYSA-N 0 0 167.168 0.294 20 30 ACEDRN CC#CCN(C)Cc1noc(C)n1 307123113 491058785 /nfs/dbraw/zinc/05/87/85/491058785.db2.gz WXJFQPMNWGSHKU-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN CC#CCNC(=O)Cn1cccn1 307150156 491058874 /nfs/dbraw/zinc/05/88/74/491058874.db2.gz SNIKXFKTYANPFI-UHFFFAOYSA-N 0 0 177.207 0.023 20 30 ACEDRN C=CCNc1ncc(C(N)=O)s1 307193012 491059140 /nfs/dbraw/zinc/05/91/40/491059140.db2.gz MYKCMQUUNIFYOH-UHFFFAOYSA-N 0 0 183.236 0.840 20 30 ACEDRN COCC#CCSc1nc(N)n[nH]1 307195265 491059247 /nfs/dbraw/zinc/05/92/47/491059247.db2.gz RCCSBPFJEIXBAG-UHFFFAOYSA-N 0 0 198.251 0.129 20 30 ACEDRN CC#CCSc1n[nH]c(CO)n1 307421217 491061549 /nfs/dbraw/zinc/06/15/49/491061549.db2.gz ZVGKIGKCZPTWBB-UHFFFAOYSA-N 0 0 183.236 0.412 20 30 ACEDRN O=C(NO)C1(Br)CCC1 307265086 491059952 /nfs/dbraw/zinc/05/99/52/491059952.db2.gz XVAXJINBTIPWHI-UHFFFAOYSA-N 0 0 194.028 0.809 20 30 ACEDRN C=C(C)CN1C(=O)N[C@H](CC)C1=O 307282175 491060141 /nfs/dbraw/zinc/06/01/41/491060141.db2.gz HBZAHVCSYFSZHY-SSDOTTSWSA-N 0 0 182.223 0.893 20 30 ACEDRN C=C(C)CN1C(=O)N[C@@H](CC)C1=O 307282177 491060143 /nfs/dbraw/zinc/06/01/43/491060143.db2.gz HBZAHVCSYFSZHY-ZETCQYMHSA-N 0 0 182.223 0.893 20 30 ACEDRN CC#CCNC(=O)C[C@@H]1CCOC1 307283108 491060179 /nfs/dbraw/zinc/06/01/79/491060179.db2.gz JGVVYSGVYMLYAK-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCCNC(=O)c1cnco1 307286499 491060246 /nfs/dbraw/zinc/06/02/46/491060246.db2.gz QZWSDMBLPJIBQF-UHFFFAOYSA-N 0 0 178.191 0.818 20 30 ACEDRN CC#CCNC(=O)[C@H](O)C(C)C 307291784 491060300 /nfs/dbraw/zinc/06/03/00/491060300.db2.gz LOZQKHNIBOURGT-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN CC#CCNC(=O)Cc1cncs1 307299181 491060465 /nfs/dbraw/zinc/06/04/65/491060465.db2.gz UVXLXEGZLDSUJI-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN CC#CCn1cc(CCO)cn1 307305954 491060489 /nfs/dbraw/zinc/06/04/89/491060489.db2.gz XSNKMFAKBKKGNJ-UHFFFAOYSA-N 0 0 164.208 0.441 20 30 ACEDRN CC#CCNC(=O)NCC1CC1 307308012 491060547 /nfs/dbraw/zinc/06/05/47/491060547.db2.gz ZSQLIIANKVGLTE-UHFFFAOYSA-N 0 0 166.224 0.719 20 30 ACEDRN C=CCNC(=O)NCCF 307308037 491060560 /nfs/dbraw/zinc/06/05/60/491060560.db2.gz ZUGXEYWWDGDITP-UHFFFAOYSA-N 0 0 146.165 0.441 20 30 ACEDRN Cn1cc(C(C)(C)C(=O)NO)cn1 307328965 491060876 /nfs/dbraw/zinc/06/08/76/491060876.db2.gz WMMLAMZZYAOYJG-UHFFFAOYSA-N 0 0 183.211 0.203 20 30 ACEDRN CC#CCCNC(=O)C1(O)CCC1 307350503 491061036 /nfs/dbraw/zinc/06/10/36/491061036.db2.gz PQZIVTZRGDJAPT-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN COCC#CCn1ccsc1=O 307378962 491061285 /nfs/dbraw/zinc/06/12/85/491061285.db2.gz YFHJDZSEGHITDD-UHFFFAOYSA-N 0 0 183.232 0.560 20 30 ACEDRN C=C(C)CNC(=O)c1nccnc1N 307412125 491061321 /nfs/dbraw/zinc/06/13/21/491061321.db2.gz HSBLQDFANJNTLM-UHFFFAOYSA-N 0 0 192.222 0.365 20 30 ACEDRN CC#CCN(C)Cc1ccnn1C 307415722 491061530 /nfs/dbraw/zinc/06/15/30/491061530.db2.gz VGYBYMNRVDSQBV-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN O=C(CCc1cncc(O)c1)NO 307449117 491061703 /nfs/dbraw/zinc/06/17/03/491061703.db2.gz QWGLERAZYQFEEZ-UHFFFAOYSA-N 0 0 182.179 0.225 20 30 ACEDRN C#CCC1(C(=O)NO)CCC1 307455634 491061892 /nfs/dbraw/zinc/06/18/92/491061892.db2.gz CUARXLCTAJYQAH-UHFFFAOYSA-N 0 0 153.181 0.685 20 30 ACEDRN COc1ccc(F)cc1C(=O)NO 307458550 491061982 /nfs/dbraw/zinc/06/19/82/491061982.db2.gz AJTNAJLXOGSMSG-UHFFFAOYSA-N 0 0 185.154 0.953 20 30 ACEDRN CC(C)(C)[C@@H](CO)C(=O)NO 307456299 491062039 /nfs/dbraw/zinc/06/20/39/491062039.db2.gz DLEOPXDGVFOKIZ-YFKPBYRVSA-N 0 0 161.201 0.146 20 30 ACEDRN CC(C)(C)[C@H](CO)C(=O)NO 307456290 491062095 /nfs/dbraw/zinc/06/20/95/491062095.db2.gz DLEOPXDGVFOKIZ-RXMQYKEDSA-N 0 0 161.201 0.146 20 30 ACEDRN CC#CCCSc1n[nH]c(=O)n1C 307464649 491062273 /nfs/dbraw/zinc/06/22/73/491062273.db2.gz HFNIKUJCRPSIKI-UHFFFAOYSA-N 0 0 197.263 0.614 20 30 ACEDRN CC#CCNC(=O)NCC(F)F 307464787 491062370 /nfs/dbraw/zinc/06/23/70/491062370.db2.gz HKONEVDELOREQC-UHFFFAOYSA-N 0 0 176.166 0.574 20 30 ACEDRN C=CCSc1n[nH]c(CO)n1 307611367 491064896 /nfs/dbraw/zinc/06/48/96/491064896.db2.gz JHEMVDMEXPFPPX-UHFFFAOYSA-N 0 0 171.225 0.575 20 30 ACEDRN C=CCN1C(=O)N[C@@H](CC)C1=O 307509441 491062986 /nfs/dbraw/zinc/06/29/86/491062986.db2.gz NVZWCKIZUFDFRC-LURJTMIESA-N 0 0 168.196 0.503 20 30 ACEDRN CC#CCCNC(=O)c1cocn1 307612091 491065004 /nfs/dbraw/zinc/06/50/04/491065004.db2.gz KBXSMLKCTIQXEN-UHFFFAOYSA-N 0 0 178.191 0.818 20 30 ACEDRN O=C(Cc1cn2ccsc2n1)NO 307538992 491063760 /nfs/dbraw/zinc/06/37/60/491063760.db2.gz PUXOULZLYUDNGP-UHFFFAOYSA-N 0 0 197.219 0.444 20 30 ACEDRN COc1ccnc(C(=O)NO)c1 307540022 491063811 /nfs/dbraw/zinc/06/38/11/491063811.db2.gz QUNKDIXZDYBCOA-UHFFFAOYSA-N 0 0 168.152 0.209 20 30 ACEDRN COc1ccc(CC(=O)NO)nc1 307557992 491063894 /nfs/dbraw/zinc/06/38/94/491063894.db2.gz VOAHVOWOYSHWFL-UHFFFAOYSA-N 0 0 182.179 0.138 20 30 ACEDRN C[C@@H](OC1CCCC1)C(=O)NO 307580067 491064358 /nfs/dbraw/zinc/06/43/58/491064358.db2.gz QREONLHXTVFWHI-ZCFIWIBFSA-N 0 0 173.212 0.840 20 30 ACEDRN CC#CCNC(=O)Cc1ccco1 307578267 491064393 /nfs/dbraw/zinc/06/43/93/491064393.db2.gz NJVWQGODJSRXLY-UHFFFAOYSA-N 0 0 177.203 0.962 20 30 ACEDRN C[C@H](OC1CCCC1)C(=O)NO 307580066 491064421 /nfs/dbraw/zinc/06/44/21/491064421.db2.gz QREONLHXTVFWHI-LURJTMIESA-N 0 0 173.212 0.840 20 30 ACEDRN CC#CCCNC(=O)c1ccncn1 307593294 491064595 /nfs/dbraw/zinc/06/45/95/491064595.db2.gz ISTXSFAPQLQUES-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN C=C(C)CS(=O)(=O)N(C)CC 307639090 491066045 /nfs/dbraw/zinc/06/60/45/491066045.db2.gz ZJDXGEPKMIBAEV-UHFFFAOYSA-N 0 0 177.269 0.844 20 30 ACEDRN CC#CCN(C)S(=O)(=O)CC 307624720 491065540 /nfs/dbraw/zinc/06/55/40/491065540.db2.gz SBFBGKXJPMADOR-UHFFFAOYSA-N 0 0 175.253 0.291 20 30 ACEDRN C=CCNC(=O)CC(C)(C)O 307630967 491065972 /nfs/dbraw/zinc/06/59/72/491065972.db2.gz XHWCZNLRCZFPTG-UHFFFAOYSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(C)CS(=O)(=O)NC(C)C 307636939 491066055 /nfs/dbraw/zinc/06/60/55/491066055.db2.gz VKLZROGYIVLCLK-UHFFFAOYSA-N 0 0 177.269 0.890 20 30 ACEDRN C=CCNC(=O)[C@H](O)C(C)C 307634988 491066064 /nfs/dbraw/zinc/06/60/64/491066064.db2.gz QVUFGXZAVWENTN-SSDOTTSWSA-N 0 0 157.213 0.306 20 30 ACEDRN C=C[C@H](C)NC(=O)NCCF 307636940 491066071 /nfs/dbraw/zinc/06/60/71/491066071.db2.gz VKOWEQYDWXUNJP-LURJTMIESA-N 0 0 160.192 0.830 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H](C)O 307637671 491066106 /nfs/dbraw/zinc/06/61/06/491066106.db2.gz XCLYNWJCAKIUIA-SSDOTTSWSA-N 0 0 157.213 0.402 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCCF 307636941 491066132 /nfs/dbraw/zinc/06/61/32/491066132.db2.gz VKOWEQYDWXUNJP-ZCFIWIBFSA-N 0 0 160.192 0.830 20 30 ACEDRN C=CCNC(=O)N[C@H](C)CF 307636899 491066166 /nfs/dbraw/zinc/06/61/66/491066166.db2.gz VFAFDSCAIVEUAD-ZCFIWIBFSA-N 0 0 160.192 0.830 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H](C)O 307637674 491066177 /nfs/dbraw/zinc/06/61/77/491066177.db2.gz XCLYNWJCAKIUIA-ZETCQYMHSA-N 0 0 157.213 0.402 20 30 ACEDRN C=C(C)CNC(=O)NCCF 307643715 491066317 /nfs/dbraw/zinc/06/63/17/491066317.db2.gz PSSZAJUBLXAULJ-UHFFFAOYSA-N 0 0 160.192 0.831 20 30 ACEDRN O=C(CC[C@H]1CCCOC1)NO 307666799 491066964 /nfs/dbraw/zinc/06/69/64/491066964.db2.gz NJJRGYXIFJHETQ-SSDOTTSWSA-N 0 0 173.212 0.699 20 30 ACEDRN O=C(CC[C@@H]1CCCOC1)NO 307666800 491066988 /nfs/dbraw/zinc/06/69/88/491066988.db2.gz NJJRGYXIFJHETQ-ZETCQYMHSA-N 0 0 173.212 0.699 20 30 ACEDRN CC#CCCNC(=O)C1(C)COC1 307678345 491067227 /nfs/dbraw/zinc/06/72/27/491067227.db2.gz KMHMXJQNYDHHBP-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCN(CC)[C@H]1CCNC1=O 307690776 491067911 /nfs/dbraw/zinc/06/79/11/491067911.db2.gz IFNHJZDHHCPCPZ-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN CC#CCN(CC)[C@@H]1CCNC1=O 307690775 491067932 /nfs/dbraw/zinc/06/79/32/491067932.db2.gz IFNHJZDHHCPCPZ-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN C=CCn1cc(CCO)cn1 307694785 491068055 /nfs/dbraw/zinc/06/80/55/491068055.db2.gz XWGCKTABBZXJSU-UHFFFAOYSA-N 0 0 152.197 0.604 20 30 ACEDRN O=C(CCc1cncc(F)c1)NO 307695389 491068094 /nfs/dbraw/zinc/06/80/94/491068094.db2.gz BRBPAOAOPDDUBU-UHFFFAOYSA-N 0 0 184.170 0.659 20 30 ACEDRN CC#CCCn1nnc(C2CC2)n1 307694273 491068111 /nfs/dbraw/zinc/06/81/11/491068111.db2.gz VYXOAJLNZQMQRM-UHFFFAOYSA-N 0 0 176.223 0.964 20 30 ACEDRN Cc1cc(C)nc(NCC#CCO)n1 307696340 491068231 /nfs/dbraw/zinc/06/82/31/491068231.db2.gz KDUGJCNNWVRZTN-UHFFFAOYSA-N 0 0 191.234 0.501 20 30 ACEDRN CC#CCNC(=O)Cc1cc[nH]n1 307760344 491070510 /nfs/dbraw/zinc/07/05/10/491070510.db2.gz VNKPQSBSYJOZFX-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN CC#CCNC(=O)CCOC 307757351 491070535 /nfs/dbraw/zinc/07/05/35/491070535.db2.gz KZKUYJIZKOZBNJ-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN CSc1ccc(C(=O)NO)cn1 307708960 491068799 /nfs/dbraw/zinc/06/87/99/491068799.db2.gz KUHDWPBUQKCYIQ-UHFFFAOYSA-N 0 0 184.220 0.923 20 30 ACEDRN C=CCNC(=O)C1NN=C(C)C1=O 307707099 491068803 /nfs/dbraw/zinc/06/88/03/491068803.db2.gz GSWGAFDFPNVYKU-UHFFFAOYSA-N 0 0 181.195 0.340 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(O)C(C)C 307757649 491070593 /nfs/dbraw/zinc/07/05/93/491070593.db2.gz LYMSOXGMCQYZTN-JTQLQIEISA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCCC(=O)Nc1nncn1C 307761034 491070597 /nfs/dbraw/zinc/07/05/97/491070597.db2.gz XXBZPIPEHDZRLA-UHFFFAOYSA-N 0 0 180.211 0.720 20 30 ACEDRN CC#CCNC(=O)[C@](C)(O)C(C)C 307757650 491070599 /nfs/dbraw/zinc/07/05/99/491070599.db2.gz LYMSOXGMCQYZTN-SNVBAGLBSA-N 0 0 183.251 0.533 20 30 ACEDRN COc1cc(C)cnc1C(=O)NO 307725407 491069142 /nfs/dbraw/zinc/06/91/42/491069142.db2.gz AZWWARNVVQJUMI-UHFFFAOYSA-N 0 0 182.179 0.518 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)C 307732435 491069308 /nfs/dbraw/zinc/06/93/08/491069308.db2.gz PRPKOZIDIDKIIR-MRVPVSSYSA-N 0 0 157.213 0.402 20 30 ACEDRN C=CCN1C(=O)N[C@H](CC)C1=O 307758204 491070631 /nfs/dbraw/zinc/07/06/31/491070631.db2.gz NVZWCKIZUFDFRC-ZCFIWIBFSA-N 0 0 168.196 0.503 20 30 ACEDRN CC#CCNC(=O)C1(OC)CCC1 307729280 491069339 /nfs/dbraw/zinc/06/93/39/491069339.db2.gz FSDYWJFGXSOUPP-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)C 307732436 491069351 /nfs/dbraw/zinc/06/93/51/491069351.db2.gz PRPKOZIDIDKIIR-QMMMGPOBSA-N 0 0 157.213 0.402 20 30 ACEDRN CC#CCCn1cc(C(N)=O)cn1 307744100 491069704 /nfs/dbraw/zinc/06/97/04/491069704.db2.gz NWJLHICONAQQDP-UHFFFAOYSA-N 0 0 177.207 0.395 20 30 ACEDRN Cc1oc([N+](=O)[O-])cc1C(=O)NO 307747298 491070072 /nfs/dbraw/zinc/07/00/72/491070072.db2.gz YFZMICKCVYFLIT-UHFFFAOYSA-N 0 0 186.123 0.615 20 30 ACEDRN CC#CCN[C@@H](C)c1ncn(C)n1 307750606 491070202 /nfs/dbraw/zinc/07/02/02/491070202.db2.gz KRWVSZFPRQWZIB-QMMMGPOBSA-N 0 0 178.239 0.489 20 30 ACEDRN CC#CCN[C@H](C)c1ncn(C)n1 307750605 491070303 /nfs/dbraw/zinc/07/03/03/491070303.db2.gz KRWVSZFPRQWZIB-MRVPVSSYSA-N 0 0 178.239 0.489 20 30 ACEDRN C=CCCN(C)C(=O)COC 307886102 491070942 /nfs/dbraw/zinc/07/09/42/491070942.db2.gz XGVGFMYPYKTICZ-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN CCCCCOCC(=O)NO 307881738 491070954 /nfs/dbraw/zinc/07/09/54/491070954.db2.gz QYSICEZDABIWFD-UHFFFAOYSA-N 0 0 161.201 0.699 20 30 ACEDRN C=C(C)CS(=O)(=O)NCCF 307879768 491071031 /nfs/dbraw/zinc/07/10/31/491071031.db2.gz PUODQQWLBOFGPO-UHFFFAOYSA-N 0 0 181.232 0.451 20 30 ACEDRN C=CC[C@H](CC)NS(N)(=O)=O 307892875 491071198 /nfs/dbraw/zinc/07/11/98/491071198.db2.gz GHXNAIMEPZHZMC-LURJTMIESA-N 0 0 178.257 0.134 20 30 ACEDRN C=CCCS(=O)(=O)NCCF 307896799 491071117 /nfs/dbraw/zinc/07/11/17/491071117.db2.gz JFIPRMZTRNJKRC-UHFFFAOYSA-N 0 0 181.232 0.451 20 30 ACEDRN C=CC[C@@H](CC)NS(N)(=O)=O 307892876 491071232 /nfs/dbraw/zinc/07/12/32/491071232.db2.gz GHXNAIMEPZHZMC-ZCFIWIBFSA-N 0 0 178.257 0.134 20 30 ACEDRN C=CCNC(=O)NCCCF 307903400 491071262 /nfs/dbraw/zinc/07/12/62/491071262.db2.gz PGQWPRHTLSDZMQ-UHFFFAOYSA-N 0 0 160.192 0.831 20 30 ACEDRN C=CC[C@@H](CC)NS(C)(=O)=O 307912393 491071326 /nfs/dbraw/zinc/07/13/26/491071326.db2.gz XSGMPWKGNUDWCX-SSDOTTSWSA-N 0 0 177.269 0.890 20 30 ACEDRN C=CC[C@H](CC)NS(C)(=O)=O 307912394 491071355 /nfs/dbraw/zinc/07/13/55/491071355.db2.gz XSGMPWKGNUDWCX-ZETCQYMHSA-N 0 0 177.269 0.890 20 30 ACEDRN C=CCN(C)C(=O)CCOC 307910974 491071417 /nfs/dbraw/zinc/07/14/17/491071417.db2.gz WJNHVJLBAKWFBZ-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C=CCN(C(=O)CO)C1CC1 307923734 491071443 /nfs/dbraw/zinc/07/14/43/491071443.db2.gz OBZASUWDOXPLJI-UHFFFAOYSA-N 0 0 155.197 0.156 20 30 ACEDRN C=C(C)[C@@H](CC(N)=O)OCC 307931897 491071584 /nfs/dbraw/zinc/07/15/84/491071584.db2.gz VTWVDYAONLEBMM-SSDOTTSWSA-N 0 0 157.213 0.843 20 30 ACEDRN C=C(C)[C@H](CC(N)=O)OCC 307931898 491071586 /nfs/dbraw/zinc/07/15/86/491071586.db2.gz VTWVDYAONLEBMM-ZETCQYMHSA-N 0 0 157.213 0.843 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCF 307939935 491071671 /nfs/dbraw/zinc/07/16/71/491071671.db2.gz BHUNCTCSGWUJAL-QMMMGPOBSA-N 0 0 175.203 0.399 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCF 307939934 491071728 /nfs/dbraw/zinc/07/17/28/491071728.db2.gz BHUNCTCSGWUJAL-MRVPVSSYSA-N 0 0 175.203 0.399 20 30 ACEDRN C=CCN(C(=O)[C@H](C)O)C1CC1 307941498 491071847 /nfs/dbraw/zinc/07/18/47/491071847.db2.gz XYCMDKINOLIAQU-ZETCQYMHSA-N 0 0 169.224 0.544 20 30 ACEDRN C=CCNS(=O)(=O)CCC1CC1 307942526 491071877 /nfs/dbraw/zinc/07/18/77/491071877.db2.gz DEKSASWJNHRQDZ-UHFFFAOYSA-N 0 0 189.280 0.892 20 30 ACEDRN C=CC[C@H](CC)NS(=O)(=O)NC 307945087 491072079 /nfs/dbraw/zinc/07/20/79/491072079.db2.gz HXYAJFYCOOMSMU-ZETCQYMHSA-N 0 0 192.284 0.395 20 30 ACEDRN C=CC[C@@H](CC)NS(=O)(=O)NC 307945085 491072109 /nfs/dbraw/zinc/07/21/09/491072109.db2.gz HXYAJFYCOOMSMU-SSDOTTSWSA-N 0 0 192.284 0.395 20 30 ACEDRN C=CCCC[C@@H](C)NC(=O)CO 307948727 491072461 /nfs/dbraw/zinc/07/24/61/491072461.db2.gz MCUWNKFCRUCVAK-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(C)CN(CC)C(=O)[C@@H](C)O 307949336 491072626 /nfs/dbraw/zinc/07/26/26/491072626.db2.gz MMGHDPQLEWFBRU-MRVPVSSYSA-N 0 0 171.240 0.792 20 30 ACEDRN C=CCCC[C@H](C)NC(=O)CO 307948729 491072659 /nfs/dbraw/zinc/07/26/59/491072659.db2.gz MCUWNKFCRUCVAK-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)OC 307953541 491072727 /nfs/dbraw/zinc/07/27/27/491072727.db2.gz PRXHZFPSHRUVSN-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)OC 307953540 491072763 /nfs/dbraw/zinc/07/27/63/491072763.db2.gz PRXHZFPSHRUVSN-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=CCCCCNC(=O)[C@@H](C)O 307954888 491072771 /nfs/dbraw/zinc/07/27/71/491072771.db2.gz QPZYTVGXFGKLPN-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(C)CNC(=O)CC(C)(C)O 307954729 491072777 /nfs/dbraw/zinc/07/27/77/491072777.db2.gz DKJPSEOZRXQSLE-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCCCNC(=O)[C@H](C)O 307954890 491072804 /nfs/dbraw/zinc/07/28/04/491072804.db2.gz QPZYTVGXFGKLPN-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)CC 307962196 491073240 /nfs/dbraw/zinc/07/32/40/491073240.db2.gz YAKILIUVMWFPPG-MRVPVSSYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCCC[C@H](C)NS(N)(=O)=O 307963717 491073287 /nfs/dbraw/zinc/07/32/87/491073287.db2.gz ZMYBWYOGHJVERA-ZETCQYMHSA-N 0 0 192.284 0.524 20 30 ACEDRN C=CCCC[C@@H](C)NS(N)(=O)=O 307963716 491073310 /nfs/dbraw/zinc/07/33/10/491073310.db2.gz ZMYBWYOGHJVERA-SSDOTTSWSA-N 0 0 192.284 0.524 20 30 ACEDRN C=C(C)CNC(=O)COC(F)F 307963513 491073319 /nfs/dbraw/zinc/07/33/19/491073319.db2.gz OQMWXBXLKQVPRX-UHFFFAOYSA-N 0 0 179.166 0.918 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)CC 307962197 491073365 /nfs/dbraw/zinc/07/33/65/491073365.db2.gz YAKILIUVMWFPPG-QMMMGPOBSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCNC(=O)[C@](C)(O)C(C)C 307964371 491073373 /nfs/dbraw/zinc/07/33/73/491073373.db2.gz PUSSBWMIQQZUAB-SECBINFHSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCCN(C)C(=O)C(C)(C)O 307962215 491073387 /nfs/dbraw/zinc/07/33/87/491073387.db2.gz MWSVRTDTPXMWCM-UHFFFAOYSA-N 0 0 171.240 0.792 20 30 ACEDRN C=CCNC(=O)[C@@](C)(O)C(C)C 307964373 491073500 /nfs/dbraw/zinc/07/35/00/491073500.db2.gz PUSSBWMIQQZUAB-VIFPVBQESA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@H](C)NC(=O)NCCOC 307970053 491073653 /nfs/dbraw/zinc/07/36/53/491073653.db2.gz GJANCMIKKBFGKL-ZETCQYMHSA-N 0 0 172.228 0.507 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCCOC 307970052 491073671 /nfs/dbraw/zinc/07/36/71/491073671.db2.gz GJANCMIKKBFGKL-SSDOTTSWSA-N 0 0 172.228 0.507 20 30 ACEDRN C=CCNC(=O)C[C@@H](O)CCC 307968585 491073673 /nfs/dbraw/zinc/07/36/73/491073673.db2.gz FCXWMBALILDEHL-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCNC(=O)C[C@H](O)CCC 307968584 491073757 /nfs/dbraw/zinc/07/37/57/491073757.db2.gz FCXWMBALILDEHL-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(C)CS(=O)(=O)NCCCF 307972666 491073939 /nfs/dbraw/zinc/07/39/39/491073939.db2.gz ZKTLXJLVKBEIDK-UHFFFAOYSA-N 0 0 195.259 0.842 20 30 ACEDRN C=CCS(=O)(=O)N(C)CC(F)F 308014465 491076070 /nfs/dbraw/zinc/07/60/70/491076070.db2.gz OXAJDFJPFHNHMC-UHFFFAOYSA-N 0 0 199.222 0.699 20 30 ACEDRN C=CCN(C)C(=O)NCCOC 307976626 491074282 /nfs/dbraw/zinc/07/42/82/491074282.db2.gz LROGJHUMYHTKCM-UHFFFAOYSA-N 0 0 172.228 0.460 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)CCOC 307977087 491074316 /nfs/dbraw/zinc/07/43/16/491074316.db2.gz MCCYIWHKSMIHMG-ZETCQYMHSA-N 0 0 193.268 0.127 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)CCOC 307977085 491074324 /nfs/dbraw/zinc/07/43/24/491074324.db2.gz MCCYIWHKSMIHMG-SSDOTTSWSA-N 0 0 193.268 0.127 20 30 ACEDRN C=CCN(C)S(=O)(=O)N(C)CC 307980252 491074522 /nfs/dbraw/zinc/07/45/22/491074522.db2.gz OKJBMKPJCWOTAF-UHFFFAOYSA-N 0 0 192.284 0.301 20 30 ACEDRN C=CCNC(=O)C1(OC)CCC1 308026580 491076146 /nfs/dbraw/zinc/07/61/46/491076146.db2.gz ZSCWYLVRIVEJMI-UHFFFAOYSA-N 0 0 169.224 0.858 20 30 ACEDRN C=C(C)CN(C)S(=O)(=O)NCC 307988923 491074666 /nfs/dbraw/zinc/07/46/66/491074666.db2.gz SGOOEPFORJDUER-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=C(C)CS(=O)(=O)NCCOC 307984386 491074743 /nfs/dbraw/zinc/07/47/43/491074743.db2.gz QNAWMLCKHCXMBA-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN C=CC[C@H](CC)NC(=O)[C@@H](C)O 307992107 491074871 /nfs/dbraw/zinc/07/48/71/491074871.db2.gz UCRKWZLLTOMCDH-SFYZADRCSA-N 0 0 171.240 0.838 20 30 ACEDRN C=CCOCC(=O)N(C)CC=C 307992284 491074886 /nfs/dbraw/zinc/07/48/86/491074886.db2.gz UJESHNSCPZSXQP-UHFFFAOYSA-N 0 0 169.224 0.833 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)[C@@H](C)O 307992102 491074917 /nfs/dbraw/zinc/07/49/17/491074917.db2.gz UCRKWZLLTOMCDH-HTQZYQBOSA-N 0 0 171.240 0.838 20 30 ACEDRN C=CC[C@H](CC)NC(=O)[C@H](C)O 307992108 491074933 /nfs/dbraw/zinc/07/49/33/491074933.db2.gz UCRKWZLLTOMCDH-YUMQZZPRSA-N 0 0 171.240 0.838 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)[C@H](C)O 307992104 491075018 /nfs/dbraw/zinc/07/50/18/491075018.db2.gz UCRKWZLLTOMCDH-JGVFFNPUSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C(C)CN(CC)S(=O)(=O)NC 307992540 491075065 /nfs/dbraw/zinc/07/50/65/491075065.db2.gz ULRDISYEJIVYQE-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=C(CC)C[N@H+](CC)CC(N)=O 307997972 491075252 /nfs/dbraw/zinc/07/52/52/491075252.db2.gz XLDKUEKHDAPXCJ-UHFFFAOYSA-N 0 0 170.256 0.760 20 30 ACEDRN C=CCn1nc(COC)oc1=O 308000397 491075384 /nfs/dbraw/zinc/07/53/84/491075384.db2.gz ZDRVFMRQUCMMAW-UHFFFAOYSA-N 0 0 170.168 0.169 20 30 ACEDRN C=C(C)CNC(=O)NCCOC 307999611 491075401 /nfs/dbraw/zinc/07/54/01/491075401.db2.gz YNUBJGGJWNWCBB-UHFFFAOYSA-N 0 0 172.228 0.508 20 30 ACEDRN C=CCNC(=O)CCC(C)(C)O 308002160 491075550 /nfs/dbraw/zinc/07/55/50/491075550.db2.gz BLYQSRVUEVJPNC-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCNC(=O)[C@@](C)(O)CCC 308005457 491075782 /nfs/dbraw/zinc/07/57/82/491075782.db2.gz FXANYTRSUIWWQE-VIFPVBQESA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCNC(=O)[C@](C)(O)CCC 308005455 491075783 /nfs/dbraw/zinc/07/57/83/491075783.db2.gz FXANYTRSUIWWQE-SECBINFHSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)CCCF 308037335 491076521 /nfs/dbraw/zinc/07/65/21/491076521.db2.gz LFIYCWAGQCTPCG-SSDOTTSWSA-N 0 0 195.259 0.840 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)CCCF 308037336 491076534 /nfs/dbraw/zinc/07/65/34/491076534.db2.gz LFIYCWAGQCTPCG-ZETCQYMHSA-N 0 0 195.259 0.840 20 30 ACEDRN C=C[C@H](C)NC(=O)COC(F)F 308050751 491076950 /nfs/dbraw/zinc/07/69/50/491076950.db2.gz RYWMOBFJEKSBIR-YFKPBYRVSA-N 0 0 179.166 0.916 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)NCCO 308056680 491076983 /nfs/dbraw/zinc/07/69/83/491076983.db2.gz UXDBINQNPYOTEO-VIFPVBQESA-N 0 0 171.240 0.697 20 30 ACEDRN C=C[C@](C)(CC)C(=O)NCCO 308056679 491076987 /nfs/dbraw/zinc/07/69/87/491076987.db2.gz UXDBINQNPYOTEO-SECBINFHSA-N 0 0 171.240 0.697 20 30 ACEDRN C=C[C@@H](C)NC(=O)COC(F)F 308050750 491077035 /nfs/dbraw/zinc/07/70/35/491077035.db2.gz RYWMOBFJEKSBIR-RXMQYKEDSA-N 0 0 179.166 0.916 20 30 ACEDRN C=CCCS(=O)(=O)NCC(F)F 308068628 491077371 /nfs/dbraw/zinc/07/73/71/491077371.db2.gz AGAKVEHRXUICGD-UHFFFAOYSA-N 0 0 199.222 0.747 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC1CC1 308067842 491077410 /nfs/dbraw/zinc/07/74/10/491077410.db2.gz ZNCZVGJKAOKKFF-SECBINFHSA-N 0 0 169.224 0.592 20 30 ACEDRN C=CCCSc1n[nH]c(CO)n1 308069429 491077420 /nfs/dbraw/zinc/07/74/20/491077420.db2.gz ANTUTPHQTKUGFI-UHFFFAOYSA-N 0 0 185.252 0.965 20 30 ACEDRN C=CCN(C)C(=O)[C@H](O)C(C)C 308066517 491077422 /nfs/dbraw/zinc/07/74/22/491077422.db2.gz YVIOVCCDURIPDC-MRVPVSSYSA-N 0 0 171.240 0.648 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC1CC1 308067843 491077436 /nfs/dbraw/zinc/07/74/36/491077436.db2.gz ZNCZVGJKAOKKFF-VIFPVBQESA-N 0 0 169.224 0.592 20 30 ACEDRN C=C(C)CS(=O)(=O)NCC1CC1 308070964 491077667 /nfs/dbraw/zinc/07/76/67/491077667.db2.gz BKQZBDYYGLVTQT-UHFFFAOYSA-N 0 0 189.280 0.892 20 30 ACEDRN C=CCOCC(=O)NCC(F)F 308085430 491077895 /nfs/dbraw/zinc/07/78/95/491077895.db2.gz NHLHDXKSGOAKAG-UHFFFAOYSA-N 0 0 179.166 0.570 20 30 ACEDRN C=CCCN(C)Cc1nc[nH]n1 308091823 491078005 /nfs/dbraw/zinc/07/80/05/491078005.db2.gz UFWQJSXPLJBEKX-UHFFFAOYSA-N 0 0 166.228 0.813 20 30 ACEDRN C=CCOCC(=O)N1CC(F)C1 308095623 491078151 /nfs/dbraw/zinc/07/81/51/491078151.db2.gz XZJBYANHWQJGBG-UHFFFAOYSA-N 0 0 173.187 0.369 20 30 ACEDRN C=CCCn1cc(CCO)cn1 308088884 491078163 /nfs/dbraw/zinc/07/81/63/491078163.db2.gz RJJINCLKFPIGCS-UHFFFAOYSA-N 0 0 166.224 0.994 20 30 ACEDRN C=CCCCn1c(=O)ncn1C 308095662 491078181 /nfs/dbraw/zinc/07/81/81/491078181.db2.gz YBUOOVSXCFSESZ-UHFFFAOYSA-N 0 0 167.212 0.548 20 30 ACEDRN C=CCCS(=O)(=O)NCC1CC1 308107321 491078255 /nfs/dbraw/zinc/07/82/55/491078255.db2.gz INLJLMLTUDFNEI-UHFFFAOYSA-N 0 0 189.280 0.892 20 30 ACEDRN C=CCNC(=O)Cc1cncs1 308102312 491078445 /nfs/dbraw/zinc/07/84/45/491078445.db2.gz GNRFIZILMARJMO-UHFFFAOYSA-N 0 0 182.248 0.988 20 30 ACEDRN C=CCOCC(=O)NCC#CC 308123744 491078880 /nfs/dbraw/zinc/07/88/80/491078880.db2.gz STVLXALVHXLMKA-UHFFFAOYSA-N 0 0 167.208 0.329 20 30 ACEDRN C=CCNS(=O)(=O)CC1CCC1 308125618 491079108 /nfs/dbraw/zinc/07/91/08/491079108.db2.gz VHFHINANTGUFHT-UHFFFAOYSA-N 0 0 189.280 0.892 20 30 ACEDRN CC#CCCNC(=O)NCCF 308131063 491079194 /nfs/dbraw/zinc/07/91/94/491079194.db2.gz XNMZSUMHCUGFSI-UHFFFAOYSA-N 0 0 172.203 0.669 20 30 ACEDRN C=CCCN(C)S(=O)(=O)N(C)C 308132698 491079208 /nfs/dbraw/zinc/07/92/08/491079208.db2.gz YLYXCHSUPHARNM-UHFFFAOYSA-N 0 0 192.284 0.301 20 30 ACEDRN CC(C)(C)C(=O)CNC(=O)CC#N 308134770 491079591 /nfs/dbraw/zinc/07/95/91/491079591.db2.gz DKQPHQFDUCFTDD-UHFFFAOYSA-N 0 0 182.223 0.631 20 30 ACEDRN C=CCCCCN1C(=O)CNC1=O 308137388 491079766 /nfs/dbraw/zinc/07/97/66/491079766.db2.gz JDHHGPTVRZTXJC-UHFFFAOYSA-N 0 0 182.223 0.895 20 30 ACEDRN C=CC[C@H](C)NC(=O)C1(O)CCC1 308142472 491080169 /nfs/dbraw/zinc/08/01/69/491080169.db2.gz JMONXKALHXDXFW-QMMMGPOBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C1(O)CCC1 308142468 491080250 /nfs/dbraw/zinc/08/02/50/491080250.db2.gz JMONXKALHXDXFW-MRVPVSSYSA-N 0 0 183.251 0.982 20 30 ACEDRN C=CCNC(=O)N[C@H](CO)C(C)C 308144909 491080518 /nfs/dbraw/zinc/08/05/18/491080518.db2.gz LCBVYUYRHYFAKO-MRVPVSSYSA-N 0 0 186.255 0.489 20 30 ACEDRN C=CCN(C)Cc1cnnn1C 308148606 491080940 /nfs/dbraw/zinc/08/09/40/491080940.db2.gz LNKZLYTVJJJVOC-UHFFFAOYSA-N 0 0 166.228 0.433 20 30 ACEDRN C=CCC[C@@H](O)CN1CCOCC1 308151633 491081124 /nfs/dbraw/zinc/08/11/24/491081124.db2.gz IWDUIWNBZXZPGF-SNVBAGLBSA-N 0 0 185.267 0.646 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)C(C)C 308150883 491081198 /nfs/dbraw/zinc/08/11/98/491081198.db2.gz OEMMCIOKAFUEHX-VIFPVBQESA-N 0 0 185.267 0.943 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)C(C)C 308150881 491081236 /nfs/dbraw/zinc/08/12/36/491081236.db2.gz OEMMCIOKAFUEHX-SECBINFHSA-N 0 0 185.267 0.943 20 30 ACEDRN C=CCN(CC(=O)NC)C1CC1 308161037 491081808 /nfs/dbraw/zinc/08/18/08/491081808.db2.gz RHOCSRIXECMPLJ-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN CC#CCNC(=O)CO[C@H](C)CC 308172902 491082539 /nfs/dbraw/zinc/08/25/39/491082539.db2.gz BZVISGCCSXMYRL-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)CO[C@@H](C)CC 308172903 491082577 /nfs/dbraw/zinc/08/25/77/491082577.db2.gz BZVISGCCSXMYRL-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCCCn1cnn(C)c1=O 308173154 491082598 /nfs/dbraw/zinc/08/25/98/491082598.db2.gz XSLMNSVCGOIVCZ-UHFFFAOYSA-N 0 0 167.212 0.548 20 30 ACEDRN C=CCN(C)C(=O)c1cnns1 308175259 491082673 /nfs/dbraw/zinc/08/26/73/491082673.db2.gz YZFDGUAHSFUFJF-UHFFFAOYSA-N 0 0 183.236 0.796 20 30 ACEDRN C=CCNC(=O)c1cc(CO)on1 308181159 491082974 /nfs/dbraw/zinc/08/29/74/491082974.db2.gz GPWSIAMDILWZEZ-UHFFFAOYSA-N 0 0 182.179 0.083 20 30 ACEDRN N#CCCCNC(=O)C1CC(=O)C1 308187137 491083147 /nfs/dbraw/zinc/08/31/47/491083147.db2.gz KCLVCELLGZRLFB-UHFFFAOYSA-N 0 0 180.207 0.385 20 30 ACEDRN C=CCOCC(=O)N1CC(F)(F)C1 308187140 491083200 /nfs/dbraw/zinc/08/32/00/491083200.db2.gz KCRBRJOFTJELDK-UHFFFAOYSA-N 0 0 191.177 0.667 20 30 ACEDRN CC#CCNC(=O)CCCOCC 308188080 491083213 /nfs/dbraw/zinc/08/32/13/491083213.db2.gz KWOCQXQLJWIADZ-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C=CCOCC(=O)N[C@H](C)CCO 308201506 491083924 /nfs/dbraw/zinc/08/39/24/491083924.db2.gz YQTHEVHRSMCDPY-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCC[C@H](O)CN1CCOCC1 308207440 491084147 /nfs/dbraw/zinc/08/41/47/491084147.db2.gz IWDUIWNBZXZPGF-JTQLQIEISA-N 0 0 185.267 0.646 20 30 ACEDRN C=C(CC)C[N@H+](C)CC(=O)N(C)C 308203562 491084184 /nfs/dbraw/zinc/08/41/84/491084184.db2.gz XALLUAXHOIQUOG-UHFFFAOYSA-N 0 0 184.283 0.973 20 30 ACEDRN C=CCCN1C(=O)N[C@@H](CC)C1=O 308208932 491084366 /nfs/dbraw/zinc/08/43/66/491084366.db2.gz FHPRLWKLPDUVTI-ZETCQYMHSA-N 0 0 182.223 0.893 20 30 ACEDRN C=CCCN1C(=O)N[C@H](CC)C1=O 308208930 491084488 /nfs/dbraw/zinc/08/44/88/491084488.db2.gz FHPRLWKLPDUVTI-SSDOTTSWSA-N 0 0 182.223 0.893 20 30 ACEDRN C=CCN(C)C(=O)CCCC(N)=O 308218818 491085091 /nfs/dbraw/zinc/08/50/91/491085091.db2.gz BHFUKUJUFOXNHS-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN CC#CCNC(=O)N(C)CC(F)F 308219406 491085423 /nfs/dbraw/zinc/08/54/23/491085423.db2.gz BSOURZQQEMJOPX-UHFFFAOYSA-N 0 0 190.193 0.916 20 30 ACEDRN CC#CCNC(=O)N[C@H](CC)CO 308221516 491085594 /nfs/dbraw/zinc/08/55/94/491085594.db2.gz CSCUIKMWAKUWQT-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C=C(C)CN(CC)c1nnnn1C 308228671 491086310 /nfs/dbraw/zinc/08/63/10/491086310.db2.gz NYFTXJJQOHNCJB-UHFFFAOYSA-N 0 0 181.243 0.613 20 30 ACEDRN O=C(CCC(=O)c1ccc[nH]1)NO 308248149 491087705 /nfs/dbraw/zinc/08/77/05/491087705.db2.gz YWRJBSVMHQZPKV-UHFFFAOYSA-N 0 0 182.179 0.483 20 30 ACEDRN CC#CCNC(=O)C(C)(C)COC 308249091 491088140 /nfs/dbraw/zinc/08/81/40/491088140.db2.gz DLYJJHSBVCCMTH-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C=CCN(C)[C@@H](C)c1nnnn1C 308284986 491092229 /nfs/dbraw/zinc/09/22/29/491092229.db2.gz YMTLVBWJALXEFJ-ZETCQYMHSA-N 0 0 181.243 0.389 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)NCCO 308253540 491088998 /nfs/dbraw/zinc/08/89/98/491088998.db2.gz JCAUCEBHBVCPAU-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1cc[nH]n1 308253614 491089023 /nfs/dbraw/zinc/08/90/23/491089023.db2.gz JDVZSHNPJHPOFG-ZETCQYMHSA-N 0 0 179.223 0.643 20 30 ACEDRN C=CCCO[C@H](C)C(=O)NCCO 308253539 491089129 /nfs/dbraw/zinc/08/91/29/491089129.db2.gz JCAUCEBHBVCPAU-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1cc[nH]n1 308253612 491089155 /nfs/dbraw/zinc/08/91/55/491089155.db2.gz JDVZSHNPJHPOFG-SSDOTTSWSA-N 0 0 179.223 0.643 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCC(F)F 308255048 491089175 /nfs/dbraw/zinc/08/91/75/491089175.db2.gz KCTUOFCUOYBZRH-MRVPVSSYSA-N 0 0 193.193 0.695 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCC(F)F 308255051 491089179 /nfs/dbraw/zinc/08/91/79/491089179.db2.gz KCTUOFCUOYBZRH-QMMMGPOBSA-N 0 0 193.193 0.695 20 30 ACEDRN CC#CCCNC(=O)CC(C)(C)O 308255843 491089216 /nfs/dbraw/zinc/08/92/16/491089216.db2.gz JDADAXIZBUXJSO-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN C=CCN(C)C(=O)c1cn(C)nn1 308256121 491089224 /nfs/dbraw/zinc/08/92/24/491089224.db2.gz JJDKNFGQMCGXKG-UHFFFAOYSA-N 0 0 180.211 0.073 20 30 ACEDRN C=C[C@H](C)NC(=O)CCCC(N)=O 308257442 491089400 /nfs/dbraw/zinc/08/94/00/491089400.db2.gz LNDUDABREDMGJG-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCCC(N)=O 308257440 491089462 /nfs/dbraw/zinc/08/94/62/491089462.db2.gz LNDUDABREDMGJG-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN C=CC[N@@H+](C)[C@@H](C)C(=O)NC1CC1 308258076 491089507 /nfs/dbraw/zinc/08/95/07/491089507.db2.gz MCHBBBGCJCKGKW-QMMMGPOBSA-N 0 0 182.267 0.771 20 30 ACEDRN C=CC[N@@H+](C)[C@H](C)C(=O)NC1CC1 308258075 491089523 /nfs/dbraw/zinc/08/95/23/491089523.db2.gz MCHBBBGCJCKGKW-MRVPVSSYSA-N 0 0 182.267 0.771 20 30 ACEDRN CC#CCCNC(=O)COC(F)F 308261862 491089732 /nfs/dbraw/zinc/08/97/32/491089732.db2.gz MYIXGLNENVVNDY-UHFFFAOYSA-N 0 0 191.177 0.755 20 30 ACEDRN C=CCN(C)C(=O)c1ccncn1 308263387 491089881 /nfs/dbraw/zinc/08/98/81/491089881.db2.gz NZUSKITZJLRDLY-UHFFFAOYSA-N 0 0 177.207 0.735 20 30 ACEDRN C=CCN(C)[C@H](C)c1nncn1C 308264806 491090032 /nfs/dbraw/zinc/09/00/32/491090032.db2.gz PHAYVEVEEMJAAF-MRVPVSSYSA-N 0 0 180.255 0.994 20 30 ACEDRN C=CCN(C)[C@@H](C)c1nncn1C 308264807 491090066 /nfs/dbraw/zinc/09/00/66/491090066.db2.gz PHAYVEVEEMJAAF-QMMMGPOBSA-N 0 0 180.255 0.994 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cn1cccn1 308265609 491090071 /nfs/dbraw/zinc/09/00/71/491090071.db2.gz PRFYXEHAJBKEIZ-MRVPVSSYSA-N 0 0 179.223 0.574 20 30 ACEDRN C=CCCC(=O)N(C)C1(CO)CC1 308264692 491090091 /nfs/dbraw/zinc/09/00/91/491090091.db2.gz ONOQNJUHOFBLLZ-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCNC(=O)C[C@](C)(O)C1CC1 308265575 491090100 /nfs/dbraw/zinc/09/01/00/491090100.db2.gz PPTZEGGPQBDBTH-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCNC(=O)C[C@@](C)(O)C1CC1 308265576 491090114 /nfs/dbraw/zinc/09/01/14/491090114.db2.gz PPTZEGGPQBDBTH-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](C)NC(=O)Cn1cccn1 308265610 491090120 /nfs/dbraw/zinc/09/01/20/491090120.db2.gz PRFYXEHAJBKEIZ-QMMMGPOBSA-N 0 0 179.223 0.574 20 30 ACEDRN C=CCN(C)C(=O)[C@H](C)NC(C)=O 308265949 491090258 /nfs/dbraw/zinc/09/02/58/491090258.db2.gz PVZLCNMSFSYSLX-ZETCQYMHSA-N 0 0 184.239 0.155 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](C)NC(C)=O 308265947 491090373 /nfs/dbraw/zinc/09/03/73/491090373.db2.gz PVZLCNMSFSYSLX-SSDOTTSWSA-N 0 0 184.239 0.155 20 30 ACEDRN C=C(C)CNC(=O)N[C@H](CC)CO 308267632 491090387 /nfs/dbraw/zinc/09/03/87/491090387.db2.gz QIGYAMCOOGJXGF-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCN(C)Cc1nnnn1C 308265709 491090403 /nfs/dbraw/zinc/09/04/03/491090403.db2.gz PHRVKCIJANROOJ-UHFFFAOYSA-N 0 0 181.243 0.218 20 30 ACEDRN C=CCN(C)C(=O)[C@](C)(O)COC 308270237 491090623 /nfs/dbraw/zinc/09/06/23/491090623.db2.gz RODYRIUPUXYUIF-SECBINFHSA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCN(C)C(=O)[C@@](C)(O)COC 308270238 491090689 /nfs/dbraw/zinc/09/06/89/491090689.db2.gz RODYRIUPUXYUIF-VIFPVBQESA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCN(C)C(=O)Cn1cccn1 308273320 491090990 /nfs/dbraw/zinc/09/09/90/491090990.db2.gz UCRDSYULTWXTKK-UHFFFAOYSA-N 0 0 179.223 0.528 20 30 ACEDRN C=C(C)CNC(=O)CCCC(N)=O 308273265 491091012 /nfs/dbraw/zinc/09/10/12/491091012.db2.gz UCDRUMSXQRWWGL-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN C=CCOCC(=O)N(C)C[C@H](C)O 308271592 491091016 /nfs/dbraw/zinc/09/10/16/491091016.db2.gz SEHHAVXAKXVSCI-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCCN1CC(=O)N(C2CC2)C1 308272756 491091050 /nfs/dbraw/zinc/09/10/50/491091050.db2.gz SYUBOLDWUIBVRZ-UHFFFAOYSA-N 0 0 180.251 0.827 20 30 ACEDRN C=CCOCC(=O)N[C@H](CC)CO 308277825 491091551 /nfs/dbraw/zinc/09/15/51/491091551.db2.gz WMOAIELQLGWWNA-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCN(C)Cc1nccc(N)n1 308278145 491091601 /nfs/dbraw/zinc/09/16/01/491091601.db2.gz WMYRSMJRHSKMFU-UHFFFAOYSA-N 0 0 178.239 0.677 20 30 ACEDRN C=CCN(CC(=O)N(C)C)C1CC1 308283132 491091726 /nfs/dbraw/zinc/09/17/26/491091726.db2.gz YRKFHVGYBOXRKI-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H](CC)CO 308282807 491091874 /nfs/dbraw/zinc/09/18/74/491091874.db2.gz YQFSAEIEEJMXFG-JGVFFNPUSA-N 0 0 186.255 0.631 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@H](CC)CO 308282804 491091948 /nfs/dbraw/zinc/09/19/48/491091948.db2.gz YQFSAEIEEJMXFG-HTQZYQBOSA-N 0 0 186.255 0.631 20 30 ACEDRN C=CCN(C)[C@H](C)c1nnnn1C 308284985 491092262 /nfs/dbraw/zinc/09/22/62/491092262.db2.gz YMTLVBWJALXEFJ-SSDOTTSWSA-N 0 0 181.243 0.389 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C)CCO 308285092 491092456 /nfs/dbraw/zinc/09/24/56/491092456.db2.gz YQTHEVHRSMCDPY-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCOCC(=O)NCC(=O)CC 308289059 491093353 /nfs/dbraw/zinc/09/33/53/491093353.db2.gz FYUVAFWGKJEJKS-UHFFFAOYSA-N 0 0 185.223 0.284 20 30 ACEDRN C=CCCC(=O)N1C[C@@H](C)[C@@H](O)C1 308292054 491093648 /nfs/dbraw/zinc/09/36/48/491093648.db2.gz HSSWWBBVIWMHNY-BDAKNGLRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCC(=O)N1C[C@H](C)[C@@H](O)C1 308292058 491093704 /nfs/dbraw/zinc/09/37/04/491093704.db2.gz HSSWWBBVIWMHNY-IUCAKERBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCC(=O)N1C[C@H](C)[C@H](O)C1 308292056 491093737 /nfs/dbraw/zinc/09/37/37/491093737.db2.gz HSSWWBBVIWMHNY-DTWKUNHWSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCC(=O)N1C[C@@H](O)[C@H](C)C1 308292060 491093776 /nfs/dbraw/zinc/09/37/76/491093776.db2.gz HSSWWBBVIWMHNY-RKDXNWHRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCN(C)Cc1ncnn1CC 308298283 491094141 /nfs/dbraw/zinc/09/41/41/491094141.db2.gz JARSSPIXPOXLRF-UHFFFAOYSA-N 0 0 180.255 0.916 20 30 ACEDRN C=CCNC(=O)Cc1[nH]cnc1C 308300531 491094363 /nfs/dbraw/zinc/09/43/63/491094363.db2.gz KGPPLRRLTXRTCV-UHFFFAOYSA-N 0 0 179.223 0.563 20 30 ACEDRN C=CCN(C)C(=O)NCCOCC 308304846 491094921 /nfs/dbraw/zinc/09/49/21/491094921.db2.gz NAZTXOYHVGLCCK-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN CCC(=O)CNC(=O)C(C)(C)C#N 308317157 491096184 /nfs/dbraw/zinc/09/61/84/491096184.db2.gz WHNRRHGBRVQDJA-UHFFFAOYSA-N 0 0 182.223 0.631 20 30 ACEDRN CC#CCCCC(=O)N[C@H](C)CO 308320581 491096469 /nfs/dbraw/zinc/09/64/69/491096469.db2.gz AUYQPDQQOZPAOE-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCCCC(=O)N[C@@H](C)CO 308320582 491096511 /nfs/dbraw/zinc/09/65/11/491096511.db2.gz AUYQPDQQOZPAOE-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCCNC(=O)NCCCO 308320993 491096519 /nfs/dbraw/zinc/09/65/19/491096519.db2.gz BDAMYEXDKFECST-UHFFFAOYSA-N 0 0 184.239 0.081 20 30 ACEDRN CC#CCCNC(=O)NC[C@@H](C)O 308332175 491098033 /nfs/dbraw/zinc/09/80/33/491098033.db2.gz LJNJSYLLYUJJQN-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@](C)(O)C1CC1 308321620 491096683 /nfs/dbraw/zinc/09/66/83/491096683.db2.gz BMWZCCZHWULADN-OIBJUYFYSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@](C)(O)C1CC1 308321619 491096744 /nfs/dbraw/zinc/09/67/44/491096744.db2.gz BMWZCCZHWULADN-GMSGAONNSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@](C)(O)C1CC1 308321621 491096774 /nfs/dbraw/zinc/09/67/74/491096774.db2.gz BMWZCCZHWULADN-XCBNKYQSSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@](C)(O)C1CC1 308321622 491096804 /nfs/dbraw/zinc/09/68/04/491096804.db2.gz BMWZCCZHWULADN-XVKPBYJWSA-N 0 0 183.251 0.838 20 30 ACEDRN CC#CCNC(=O)CCC(C)(C)O 308323288 491096834 /nfs/dbraw/zinc/09/68/34/491096834.db2.gz CWKKMLOECJDZHR-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN C=CCCCCNC(=O)C(=O)NC 308325889 491097072 /nfs/dbraw/zinc/09/70/72/491097072.db2.gz FJAXWCJEBZRCDT-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=C(C)CNC(=O)[C@@](C)(O)C1CC1 308326232 491097100 /nfs/dbraw/zinc/09/71/00/491097100.db2.gz GEZPBEVVKQAWJU-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(C)CNC(=O)C(C)(C)C(N)=O 308326714 491097132 /nfs/dbraw/zinc/09/71/32/491097132.db2.gz GYFHEODLCKINSD-UHFFFAOYSA-N 0 0 184.239 0.190 20 30 ACEDRN C=C(C)CNC(=O)[C@](C)(O)C1CC1 308326235 491097182 /nfs/dbraw/zinc/09/71/82/491097182.db2.gz GEZPBEVVKQAWJU-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN CC#CCCNC(=O)[C@H](O)C(C)C 308338127 491098102 /nfs/dbraw/zinc/09/81/02/491098102.db2.gz PDVUSLCJKPCEJS-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCNC(=O)CCCC(C)=O 308337611 491098109 /nfs/dbraw/zinc/09/81/09/491098109.db2.gz OWFBDZMAKUJMQR-UHFFFAOYSA-N 0 0 181.235 0.885 20 30 ACEDRN C=CCCN(C)C(=O)C1(O)CCC1 308327149 491097339 /nfs/dbraw/zinc/09/73/39/491097339.db2.gz GDJVXQQSUMJBCQ-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN CC#CCCCC(=O)NCCCO 308326962 491097402 /nfs/dbraw/zinc/09/74/02/491097402.db2.gz HAQOZJSORBNBQM-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN CC#CCNC(=O)CCCCOC 308330677 491097720 /nfs/dbraw/zinc/09/77/20/491097720.db2.gz INFJSGIPUZVIMU-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C=CCCC(=O)N(CC)CC(N)=O 308331634 491097757 /nfs/dbraw/zinc/09/77/57/491097757.db2.gz JASOZZCDCKUHEI-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN C=CCNC(=O)CSc1cn[nH]n1 308334613 491097906 /nfs/dbraw/zinc/09/79/06/491097906.db2.gz NDOYEEAYAQCUQG-UHFFFAOYSA-N 0 0 198.251 0.199 20 30 ACEDRN CC#CCCNC(=O)NC[C@H](C)O 308332176 491097958 /nfs/dbraw/zinc/09/79/58/491097958.db2.gz LJNJSYLLYUJJQN-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN CC#CCNC(=O)[C@H]1C[C@H]1OCC 308356359 491098577 /nfs/dbraw/zinc/09/85/77/491098577.db2.gz KSXIEHMGSRMLEB-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCCCC(=O)N(C)CCO 308344359 491098206 /nfs/dbraw/zinc/09/82/06/491098206.db2.gz UDQOYITYPBRIHN-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCC#CC 308348219 491098216 /nfs/dbraw/zinc/09/82/16/491098216.db2.gz WXGRQDGCYNWRJA-SNVBAGLBSA-N 0 0 181.235 0.453 20 30 ACEDRN CC#CCCSc1n[nH]c(CO)n1 308347506 491098225 /nfs/dbraw/zinc/09/82/25/491098225.db2.gz WLAVWHFBCFKRFD-UHFFFAOYSA-N 0 0 197.263 0.803 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCC#CC 308348218 491098226 /nfs/dbraw/zinc/09/82/26/491098226.db2.gz WXGRQDGCYNWRJA-JTQLQIEISA-N 0 0 181.235 0.453 20 30 ACEDRN C=CCOCC(=O)N(C)[C@H](C)CO 308348566 491098229 /nfs/dbraw/zinc/09/82/29/491098229.db2.gz XAFLSSPKKRLYDI-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCOCC(=O)N1CC=CCC1 308344743 491098246 /nfs/dbraw/zinc/09/82/46/491098246.db2.gz UJKSAURETHLAPZ-UHFFFAOYSA-N 0 0 181.235 0.978 20 30 ACEDRN CC#CCCCC(=O)NC[C@@H](C)O 308345638 491098276 /nfs/dbraw/zinc/09/82/76/491098276.db2.gz VCGHOXXPJPKQOP-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCCCC(=O)NC[C@H](C)O 308345639 491098324 /nfs/dbraw/zinc/09/83/24/491098324.db2.gz VCGHOXXPJPKQOP-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCCn1cc(CCO)cn1 308347957 491098327 /nfs/dbraw/zinc/09/83/27/491098327.db2.gz WNIRVFKZKOEXGO-UHFFFAOYSA-N 0 0 178.235 0.831 20 30 ACEDRN C=CCCOCC(=O)NCC#CC 308349062 491098525 /nfs/dbraw/zinc/09/85/25/491098525.db2.gz XKIGJRLHKAZLGI-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN CC#CCCNC(=O)N[C@@H](C)CO 308352135 491098529 /nfs/dbraw/zinc/09/85/29/491098529.db2.gz YZQMDDZNTLDLDP-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN CC#CCNC(=O)COCC1CC1 308349311 491098530 /nfs/dbraw/zinc/09/85/30/491098530.db2.gz XOLJHKFXDKIWGV-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCNC(=O)[C@H]1C[C@@H]1OCC 308356361 491098596 /nfs/dbraw/zinc/09/85/96/491098596.db2.gz KSXIEHMGSRMLEB-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@H]1OCC 308356364 491098619 /nfs/dbraw/zinc/09/86/19/491098619.db2.gz KSXIEHMGSRMLEB-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@@H]1OCC 308356357 491098626 /nfs/dbraw/zinc/09/86/26/491098626.db2.gz KSXIEHMGSRMLEB-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCCCC(=O)NCCOC 308363607 491098970 /nfs/dbraw/zinc/09/89/70/491098970.db2.gz MZONYJCVEDAUQG-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C=C(C)CNC(=O)NCCCOC 308368235 491099080 /nfs/dbraw/zinc/09/90/80/491099080.db2.gz OWFGNLQJRZKISF-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN CC#CCNC(=O)NCCCOC 308372460 491099283 /nfs/dbraw/zinc/09/92/83/491099283.db2.gz QTQYSVBLHNYKIC-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN CC#CCNC(=O)[C@H](OC)C(C)C 308375047 491099670 /nfs/dbraw/zinc/09/96/70/491099670.db2.gz RSPLCAIWHFDLRW-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN CC#CCNC(=O)[C@@H](OC)C(C)C 308375048 491099749 /nfs/dbraw/zinc/09/97/49/491099749.db2.gz RSPLCAIWHFDLRW-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCOC 308379166 491099928 /nfs/dbraw/zinc/09/99/28/491099928.db2.gz UEZSCUWDEGWFBQ-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCOC 308379170 491099957 /nfs/dbraw/zinc/09/99/57/491099957.db2.gz UEZSCUWDEGWFBQ-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCN(CCOC)C(=O)[C@@H](C)O 308385660 491100229 /nfs/dbraw/zinc/10/02/29/491100229.db2.gz WVVZTRNKOTYSCN-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN CC(=O)CCCC(=O)N[C@@H](C)C#N 308392925 491100698 /nfs/dbraw/zinc/10/06/98/491100698.db2.gz ZRKSMGYUSOPDKD-ZETCQYMHSA-N 0 0 182.223 0.774 20 30 ACEDRN CC#CCCNC(=O)[C@H](C)OCC 308436065 491103885 /nfs/dbraw/zinc/10/38/85/491103885.db2.gz WLOQHYVUMCLTJV-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCCOCC(=O)NCC(F)F 308397466 491101322 /nfs/dbraw/zinc/10/13/22/491101322.db2.gz FWWPFLMVRBGFJX-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN CC#CCCNC(=O)[C@@H](C)OCC 308436063 491103914 /nfs/dbraw/zinc/10/39/14/491103914.db2.gz WLOQHYVUMCLTJV-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC(=O)NCC 308401275 491101419 /nfs/dbraw/zinc/10/14/19/491101419.db2.gz HGLPAXVNJSPMIY-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN COCC#CCOCc1ncc[nH]1 308401289 491101458 /nfs/dbraw/zinc/10/14/58/491101458.db2.gz HHGOCPRSBHNSJE-UHFFFAOYSA-N 0 0 180.207 0.576 20 30 ACEDRN C=C[C@H](C)NC(=O)CC(=O)NCC 308401276 491101566 /nfs/dbraw/zinc/10/15/66/491101566.db2.gz HGLPAXVNJSPMIY-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCN(C)CC(=O)N(C)C1CC1 308409491 491101842 /nfs/dbraw/zinc/10/18/42/491101842.db2.gz LBDCHZRBXSQRIM-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN C=C(C)CN(C)Cc1cnnn1C 308417110 491102425 /nfs/dbraw/zinc/10/24/25/491102425.db2.gz NLYZSXJFXBBZQX-UHFFFAOYSA-N 0 0 180.255 0.823 20 30 ACEDRN C=CCN(C)CC(=O)N1CCCC1 308414281 491102462 /nfs/dbraw/zinc/10/24/62/491102462.db2.gz MPBBQTQDTGTIMB-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=C(C)CN(C)C(=O)NCCOC 308430071 491103606 /nfs/dbraw/zinc/10/36/06/491103606.db2.gz SWZFHBDMSKYYFO-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN C=C(C)CN(C)Cc1nnn(C)n1 308425825 491103262 /nfs/dbraw/zinc/10/32/62/491103262.db2.gz RBIWHGQKPQCHOC-UHFFFAOYSA-N 0 0 181.243 0.218 20 30 ACEDRN C=C(C)CNC(=O)CC(=O)NCC 308427879 491103296 /nfs/dbraw/zinc/10/32/96/491103296.db2.gz SAXRZWCUNNKMRD-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=CCN(C)CC(=O)NCC1CC1 308430007 491103685 /nfs/dbraw/zinc/10/36/85/491103685.db2.gz SUEKXZLRMQFFNU-UHFFFAOYSA-N 0 0 182.267 0.630 20 30 ACEDRN C=CCCN(C)C(=O)NCCOC 308425989 491103360 /nfs/dbraw/zinc/10/33/60/491103360.db2.gz RFMQWQXMYFVSSQ-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN O=C(CCSc1ncccn1)NO 308425603 491103391 /nfs/dbraw/zinc/10/33/91/491103391.db2.gz WKWDCTNFXADTAT-UHFFFAOYSA-N 0 0 199.235 0.464 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H](CC)CO 308440224 491104184 /nfs/dbraw/zinc/10/41/84/491104184.db2.gz YQFSAEIEEJMXFG-YUMQZZPRSA-N 0 0 186.255 0.631 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@@H](CC)CO 308440223 491104185 /nfs/dbraw/zinc/10/41/85/491104185.db2.gz YQFSAEIEEJMXFG-SFYZADRCSA-N 0 0 186.255 0.631 20 30 ACEDRN CC#CCCNC(=O)NCCOC 308436647 491104255 /nfs/dbraw/zinc/10/42/55/491104255.db2.gz WVLLUHCWMRXSGQ-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN C=C(C)CN(CC)C(=O)C(=O)NC 308454587 491105090 /nfs/dbraw/zinc/10/50/90/491105090.db2.gz FSYUREZUJDBKJH-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=CCN(C)C(=O)NCCCOC 308460833 491105457 /nfs/dbraw/zinc/10/54/57/491105457.db2.gz HJSPKJSFCIDDIA-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN C=CCNC(=O)COCCCOC 308466687 491105843 /nfs/dbraw/zinc/10/58/43/491105843.db2.gz JICUAIMZUJFUTO-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN C=CCNC(=O)N(C)C[C@H](C)OC 308478832 491106457 /nfs/dbraw/zinc/10/64/57/491106457.db2.gz MSHVDNBWKOHPLV-QMMMGPOBSA-N 0 0 186.255 0.849 20 30 ACEDRN CC#CCNC(=O)COCCCC 308480395 491106472 /nfs/dbraw/zinc/10/64/72/491106472.db2.gz NCEKDEREIPXAGH-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C=CCNC(=O)N(C)C[C@@H](C)OC 308478828 491106489 /nfs/dbraw/zinc/10/64/89/491106489.db2.gz MSHVDNBWKOHPLV-MRVPVSSYSA-N 0 0 186.255 0.849 20 30 ACEDRN C=CCNC(=O)NC[C@@H](CC)OC 308488328 491106944 /nfs/dbraw/zinc/10/69/44/491106944.db2.gz QCPOFTBKOMXIAG-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)C1CC1 308489486 491107139 /nfs/dbraw/zinc/10/71/39/491107139.db2.gz QMCNKJKWJCUHOM-JTQLQIEISA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCNC(=O)NC[C@H](CC)OC 308488329 491107159 /nfs/dbraw/zinc/10/71/59/491107159.db2.gz QCPOFTBKOMXIAG-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)C1CC1 308489489 491107163 /nfs/dbraw/zinc/10/71/63/491107163.db2.gz QMCNKJKWJCUHOM-SNVBAGLBSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCOCC(=O)N(CC)CCO 308506945 491109083 /nfs/dbraw/zinc/10/90/83/491109083.db2.gz ZTDVWDQUGNVYRH-UHFFFAOYSA-N 0 0 187.239 0.030 20 30 ACEDRN C=CCCn1nc(OC)ccc1=O 308494813 491107647 /nfs/dbraw/zinc/10/76/47/491107647.db2.gz SUZVHESOALUESU-UHFFFAOYSA-N 0 0 180.207 0.828 20 30 ACEDRN C=CCCC(=O)N(C)C1CC(O)C1 308497030 491107819 /nfs/dbraw/zinc/10/78/19/491107819.db2.gz UKZURZLSJDYNAE-UHFFFAOYSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCN(C)C(=O)C[C@](C)(O)C=C 308500707 491108355 /nfs/dbraw/zinc/10/83/55/491108355.db2.gz WOIHCVZVFLTNHE-SNVBAGLBSA-N 0 0 183.251 0.958 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@H](C)COC 308501231 491108381 /nfs/dbraw/zinc/10/83/81/491108381.db2.gz WYVLEJCUMPKXDB-HTQZYQBOSA-N 0 0 186.255 0.895 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H](C)COC 308501232 491108398 /nfs/dbraw/zinc/10/83/98/491108398.db2.gz WYVLEJCUMPKXDB-JGVFFNPUSA-N 0 0 186.255 0.895 20 30 ACEDRN C=CCN(C)C(=O)C[C@@](C)(O)C=C 308500706 491108445 /nfs/dbraw/zinc/10/84/45/491108445.db2.gz WOIHCVZVFLTNHE-JTQLQIEISA-N 0 0 183.251 0.958 20 30 ACEDRN CC#CCNC(=O)N[C@H](C)COC 308504956 491108917 /nfs/dbraw/zinc/10/89/17/491108917.db2.gz YTTADRHWGSAMQM-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C=CCNC(=O)CNc1cnccn1 308516723 491109874 /nfs/dbraw/zinc/10/98/74/491109874.db2.gz NAJWKLOLHUFBAJ-UHFFFAOYSA-N 0 0 192.222 0.191 20 30 ACEDRN C=C(C)CNC(=O)CCn1ccnc1 308657591 491116413 /nfs/dbraw/zinc/11/64/13/491116413.db2.gz OCILVSXBWQLWQL-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=C(C)CNC(=O)CCn1cccn1 308690667 491117712 /nfs/dbraw/zinc/11/77/12/491117712.db2.gz RKGGMXZOBZVEQB-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=CC[C@@H](CO)CNc1nnc(C)o1 308731345 491118175 /nfs/dbraw/zinc/11/81/75/491118175.db2.gz JRSHVGGEPUSVLZ-MRVPVSSYSA-N 0 0 197.238 0.975 20 30 ACEDRN C=CC[C@H](CO)CNc1nnc(C)o1 308731346 491118246 /nfs/dbraw/zinc/11/82/46/491118246.db2.gz JRSHVGGEPUSVLZ-QMMMGPOBSA-N 0 0 197.238 0.975 20 30 ACEDRN N#CCCCC(=O)N1CCOCC1 335630008 491119273 /nfs/dbraw/zinc/11/92/73/491119273.db2.gz UJIHWSFVLUEYIJ-UHFFFAOYSA-N 0 0 182.223 0.539 20 30 ACEDRN CC[C@H](C#N)N(C)S(=O)(=O)CC 594579446 491120441 /nfs/dbraw/zinc/12/04/41/491120441.db2.gz LNPCONQVVVKVDO-SSDOTTSWSA-N 0 0 190.268 0.570 20 30 ACEDRN CC[C@@H](O)CNc1c(C#N)cnn1C 596276843 491120481 /nfs/dbraw/zinc/12/04/81/491120481.db2.gz FTTUYPFVEXBRQH-MRVPVSSYSA-N 0 0 194.238 0.475 20 30 ACEDRN COc1c(C#N)ccc(=O)n1C 596283315 491120489 /nfs/dbraw/zinc/12/04/89/491120489.db2.gz YDJACQITGKFZKK-UHFFFAOYSA-N 0 0 164.164 0.266 20 30 ACEDRN Cn1[nH]cnc1=N[C@@H]1CC[C@H](C#N)C1 596280589 491120499 /nfs/dbraw/zinc/12/04/99/491120499.db2.gz IETSCTKKKNXZSK-JGVFFNPUSA-N 0 0 191.238 0.341 20 30 ACEDRN C=C[C@@H](N[C@@H](C)CC#N)C(=O)OC 602870116 491120596 /nfs/dbraw/zinc/12/05/96/491120596.db2.gz KZGVTSFNIQBJAQ-JGVFFNPUSA-N 0 0 182.223 0.606 20 30 ACEDRN C=C[C@@H](N[C@H](C)CC#N)C(=O)OC 602870109 491120615 /nfs/dbraw/zinc/12/06/15/491120615.db2.gz KZGVTSFNIQBJAQ-HTQZYQBOSA-N 0 0 182.223 0.606 20 30 ACEDRN C=C[C@H](N[C@@H](C)CC#N)C(=O)OC 602870118 491120621 /nfs/dbraw/zinc/12/06/21/491120621.db2.gz KZGVTSFNIQBJAQ-YUMQZZPRSA-N 0 0 182.223 0.606 20 30 ACEDRN CCc1nnc(CN[C@H](C)CC#N)[nH]1 602869896 491120626 /nfs/dbraw/zinc/12/06/26/491120626.db2.gz JPFMWILXFUWMHT-SSDOTTSWSA-N 0 0 193.254 0.759 20 30 ACEDRN C=C[C@H](N[C@H](C)CC#N)C(=O)OC 602870117 491120636 /nfs/dbraw/zinc/12/06/36/491120636.db2.gz KZGVTSFNIQBJAQ-SFYZADRCSA-N 0 0 182.223 0.606 20 30 ACEDRN CCc1nnc(CN[C@@H](C)CC#N)[nH]1 602869897 491120641 /nfs/dbraw/zinc/12/06/41/491120641.db2.gz JPFMWILXFUWMHT-ZETCQYMHSA-N 0 0 193.254 0.759 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](CO)CC1CC1 611296319 491120722 /nfs/dbraw/zinc/12/07/22/491120722.db2.gz WDBMHLRHMAQMOV-CBAPKCEASA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)NC1(C#N)CC1 611293264 491120727 /nfs/dbraw/zinc/12/07/27/491120727.db2.gz MXHKYAUCWOCZSH-JGVFFNPUSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)NC1(C#N)CC1 611293263 491120728 /nfs/dbraw/zinc/12/07/28/491120728.db2.gz MXHKYAUCWOCZSH-HTQZYQBOSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](CO)CC1CC1 611296318 491120729 /nfs/dbraw/zinc/12/07/29/491120729.db2.gz WDBMHLRHMAQMOV-APPZFPTMSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)NC1(C#N)CC1 611293266 491120733 /nfs/dbraw/zinc/12/07/33/491120733.db2.gz MXHKYAUCWOCZSH-YUMQZZPRSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H](CO)CC1CC1 611296321 491120734 /nfs/dbraw/zinc/12/07/34/491120734.db2.gz WDBMHLRHMAQMOV-VXNVDRBHSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)NC1(C#N)CC1 611293265 491120737 /nfs/dbraw/zinc/12/07/37/491120737.db2.gz MXHKYAUCWOCZSH-SFYZADRCSA-N 0 0 194.234 0.584 20 30 ACEDRN CC(C)(O)CN(CC#N)C1CC1 611302357 491120738 /nfs/dbraw/zinc/12/07/38/491120738.db2.gz MYSRKGXHSOEGPT-UHFFFAOYSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](CO)CC1CC1 611296320 491120739 /nfs/dbraw/zinc/12/07/39/491120739.db2.gz WDBMHLRHMAQMOV-IONNQARKSA-N 0 0 196.250 0.423 20 30 ACEDRN Cc1[nH]nc(NC(=O)CC#N)c1C#N 1633101523 1188747751 /nfs/dbraw/zinc/74/77/51/1188747751.db2.gz ISFVYKRUNRKESH-UHFFFAOYSA-N 0 0 189.178 0.442 20 30 ACEDRN CCc1nc(CNC(=O)CC#N)co1 1636817216 1188748007 /nfs/dbraw/zinc/74/80/07/1188748007.db2.gz XYTXVWRAUYECFD-UHFFFAOYSA-N 0 0 193.206 0.767 20 30 ACEDRN CC(C)OC(=O)[C@H](C)NC(=O)CC#N 1636850419 1188748112 /nfs/dbraw/zinc/74/81/12/1188748112.db2.gz BOTYPSIOQHUDRE-ZETCQYMHSA-N 0 0 198.222 0.356 20 30 ACEDRN C(=Nn1cnnc1)c1ccncc1 8555829 1188765753 /nfs/dbraw/zinc/76/57/53/1188765753.db2.gz LDLQZUNGAXMYIF-UHFFFAOYSA-N 0 0 173.179 0.555 20 30 ACEDRN C(=Nn1cnnc1)c1cccnc1 8579936 1188766182 /nfs/dbraw/zinc/76/61/82/1188766182.db2.gz PVGQEZUQBQXWED-UHFFFAOYSA-N 0 0 173.179 0.555 20 30 ACEDRN N#CCC(=O)NCCCCCO 11948844 1188766394 /nfs/dbraw/zinc/76/63/94/1188766394.db2.gz RLPNUFZKPCDWNL-UHFFFAOYSA-N 0 0 170.212 0.179 20 30 ACEDRN C#CCNC(=O)Cc1cccc(O)c1 48815531 1188768108 /nfs/dbraw/zinc/76/81/08/1188768108.db2.gz SXDMPMQRIACTDI-UHFFFAOYSA-N 0 0 189.214 0.684 20 30 ACEDRN CN(Cc1cnn(C)c1)C(=O)CC#N 48986353 1188768657 /nfs/dbraw/zinc/76/86/57/1188768657.db2.gz LWNBAAXRJOTIPP-UHFFFAOYSA-N 0 0 192.222 0.292 20 30 ACEDRN CN(CCC#N)C(=O)C1CCOCC1 58442966 1188769852 /nfs/dbraw/zinc/76/98/52/1188769852.db2.gz AATIRKGWPYIKJB-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CC[C@@H](O)Cn1ccnc1 59298963 1188772116 /nfs/dbraw/zinc/77/21/16/1188772116.db2.gz MEGMPQAENMHHGC-SSDOTTSWSA-N 0 0 151.169 0.158 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1CCOCC1 61672342 1188772921 /nfs/dbraw/zinc/77/29/21/1188772921.db2.gz TXLVOZQPTKGRFE-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1CCOCC1 61672343 1188772970 /nfs/dbraw/zinc/77/29/70/1188772970.db2.gz TXLVOZQPTKGRFE-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN N#CCCCNC(=O)C1CCOCC1 61672341 1188773058 /nfs/dbraw/zinc/77/30/58/1188773058.db2.gz XESVULLFMSLHDT-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CCN(C[C@@H](C)C#N)c1nnnn1C 62938784 1188773635 /nfs/dbraw/zinc/77/36/35/1188773635.db2.gz RPLQYJXVWSOXME-ZETCQYMHSA-N 0 0 194.242 0.196 20 30 ACEDRN CCN(C[C@H](C)C#N)c1nnnn1C 62938785 1188773704 /nfs/dbraw/zinc/77/37/04/1188773704.db2.gz RPLQYJXVWSOXME-SSDOTTSWSA-N 0 0 194.242 0.196 20 30 ACEDRN C=CCNC(=O)CCc1nnc(C)o1 75362455 1188774890 /nfs/dbraw/zinc/77/48/90/1188774890.db2.gz TYRRREGAOBLXPH-UHFFFAOYSA-N 0 0 195.222 0.613 20 30 ACEDRN COc1nc(C)cc(C#N)n1 75085049 1188775070 /nfs/dbraw/zinc/77/50/70/1188775070.db2.gz SNVYPAUGSSTLCS-UHFFFAOYSA-N 0 0 149.153 0.665 20 30 ACEDRN N#C[C@H]1CO[C@@H]2[C@@H](C#N)CO[C@H]12 114622456 1188777985 /nfs/dbraw/zinc/77/79/85/1188777985.db2.gz KICUUYZUHRWMJX-RULNZFCNSA-N 0 0 164.164 0.064 20 30 ACEDRN C[C@@H](NC(=O)CC#N)[C@@H]1CCOC1 158572822 1188780447 /nfs/dbraw/zinc/78/04/47/1188780447.db2.gz NEWGYVYJQPNXDX-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C#CCCCn1nc(OC)ccc1=O 157667801 1188779644 /nfs/dbraw/zinc/77/96/44/1188779644.db2.gz RBVDLXPZACYSAH-UHFFFAOYSA-N 0 0 192.218 0.665 20 30 ACEDRN COCn1cnc(C#N)c1C#N 157627021 1188779650 /nfs/dbraw/zinc/77/96/50/1188779650.db2.gz MTAVILXFSMOKBB-UHFFFAOYSA-N 0 0 162.152 0.230 20 30 ACEDRN C[C@@H](NC(=O)CC#N)[C@H]1CCOC1 158573124 1188780180 /nfs/dbraw/zinc/78/01/80/1188780180.db2.gz NEWGYVYJQPNXDX-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](NC(=O)CC#N)[C@@H]1CCOC1 158572671 1188780286 /nfs/dbraw/zinc/78/02/86/1188780286.db2.gz NEWGYVYJQPNXDX-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](NC(=O)CC#N)[C@H]1CCOC1 158572975 1188780336 /nfs/dbraw/zinc/78/03/36/1188780336.db2.gz NEWGYVYJQPNXDX-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C=C(C)CNC(=O)N[C@H]1CCOC1 160652366 1188780644 /nfs/dbraw/zinc/78/06/44/1188780644.db2.gz CLQRFHVFJNGCJH-QMMMGPOBSA-N 0 0 184.239 0.651 20 30 ACEDRN C[C@@H](O)Cn1cnc(C#N)c1C#N 164677147 1188781163 /nfs/dbraw/zinc/78/11/63/1188781163.db2.gz QYWMAHKRWYKMGT-ZCFIWIBFSA-N 0 0 176.179 0.007 20 30 ACEDRN N#Cc1ncn(CCCCO)c1C#N 164677538 1188781171 /nfs/dbraw/zinc/78/11/71/1188781171.db2.gz HHDUPHSXZUCJEJ-UHFFFAOYSA-N 0 0 190.206 0.399 20 30 ACEDRN C[C@H](C#N)CNCc1cnnn1C 164664502 1188781182 /nfs/dbraw/zinc/78/11/82/1188781182.db2.gz XLOMFDZMIUCONO-SSDOTTSWSA-N 0 0 179.227 0.064 20 30 ACEDRN C[C@@H](C#N)CNCc1cnnn1C 164664616 1188781290 /nfs/dbraw/zinc/78/12/90/1188781290.db2.gz XLOMFDZMIUCONO-ZETCQYMHSA-N 0 0 179.227 0.064 20 30 ACEDRN C=C(CO)C(=O)N(CC)CC 196229365 1188782700 /nfs/dbraw/zinc/78/27/00/1188782700.db2.gz SODPVKIIAVRPMR-UHFFFAOYSA-N 0 0 157.213 0.403 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCC 196241415 1188782968 /nfs/dbraw/zinc/78/29/68/1188782968.db2.gz MOLGNILWRIAKFZ-ZETCQYMHSA-N 0 0 156.181 0.588 20 30 ACEDRN C=CC[C@H](NC(C)=O)C(=O)OCC 196640083 1188783175 /nfs/dbraw/zinc/78/31/75/1188783175.db2.gz ZDVIONGYHLFPGQ-QMMMGPOBSA-N 0 0 185.223 0.630 20 30 ACEDRN C=CC[C@@H](NC(C)=O)C(=O)OCC 196640073 1188783194 /nfs/dbraw/zinc/78/31/94/1188783194.db2.gz ZDVIONGYHLFPGQ-MRVPVSSYSA-N 0 0 185.223 0.630 20 30 ACEDRN C=CCNC(=S)NCCCCO 196643758 1188783315 /nfs/dbraw/zinc/78/33/15/1188783315.db2.gz MGQYNBBGFFVFJO-UHFFFAOYSA-N 0 0 188.296 0.409 20 30 ACEDRN C#CCCS(=O)(=O)CC 203092798 1188785008 /nfs/dbraw/zinc/78/50/08/1188785008.db2.gz LAUFUQMQVRWDCY-UHFFFAOYSA-N 0 0 146.211 0.444 20 30 ACEDRN CS(=O)(=O)Cc1cc(C#N)ccn1 215848273 1188785697 /nfs/dbraw/zinc/78/56/97/1188785697.db2.gz YKHFWNNKFKBJMJ-UHFFFAOYSA-N 0 0 196.231 0.498 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cccc(=O)[nH]1 229979754 1188791469 /nfs/dbraw/zinc/79/14/69/1188791469.db2.gz UBVNYHIQYQHFIR-LURJTMIESA-N 0 0 191.190 0.017 20 30 ACEDRN Cc1nc(CNC(=O)CC#N)oc1C 231141744 1188792324 /nfs/dbraw/zinc/79/23/24/1188792324.db2.gz UIOGCBPFLCHXQL-UHFFFAOYSA-N 0 0 193.206 0.821 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCCO1 231570744 1188792979 /nfs/dbraw/zinc/79/29/79/1188792979.db2.gz OHNPFNFSSLCPJV-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCCO1 231570725 1188793005 /nfs/dbraw/zinc/79/30/05/1188793005.db2.gz OHNPFNFSSLCPJV-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)N1CCCC[C@@H]1CO 232588162 1188793323 /nfs/dbraw/zinc/79/33/23/1188793323.db2.gz SMGKONWYRGINSF-SECBINFHSA-N 0 0 181.235 0.383 20 30 ACEDRN CC#CC(=O)N1CCCC[C@H]1CO 232588632 1188793373 /nfs/dbraw/zinc/79/33/73/1188793373.db2.gz SMGKONWYRGINSF-VIFPVBQESA-N 0 0 181.235 0.383 20 30 ACEDRN C[C@H](C#N)CNC(=O)NC1(C)CC1 306246490 1188797166 /nfs/dbraw/zinc/79/71/66/1188797166.db2.gz XCBAWBGDQZAAQC-SSDOTTSWSA-N 0 0 181.239 0.998 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NC1(C)CC1 306246491 1188797185 /nfs/dbraw/zinc/79/71/85/1188797185.db2.gz XCBAWBGDQZAAQC-ZETCQYMHSA-N 0 0 181.239 0.998 20 30 ACEDRN C[C@H](CO)NN=C1CCC(O)CC1 306506900 1188798826 /nfs/dbraw/zinc/79/88/26/1188798826.db2.gz WIAGLTKLPVHVGI-YOXFSPIKSA-N 0 0 186.255 0.248 20 30 ACEDRN C[C@@H](CC#N)NCCF 306503055 1188798961 /nfs/dbraw/zinc/79/89/61/1188798961.db2.gz PGNJLCKLMBABGT-LURJTMIESA-N 0 0 130.166 0.848 20 30 ACEDRN C=CCNC(=S)N1CCO[C@@H]2C[C@@H]21 306504989 1188799045 /nfs/dbraw/zinc/79/90/45/1188799045.db2.gz SAGAWAVVXLOULD-JGVFFNPUSA-N 0 0 198.291 0.520 20 30 ACEDRN C[C@@H](CO)NN=C1CCC(O)CC1 306506899 1188799156 /nfs/dbraw/zinc/79/91/56/1188799156.db2.gz WIAGLTKLPVHVGI-JAVCKPHESA-N 0 0 186.255 0.248 20 30 ACEDRN C[C@H](CC#N)NCCF 306503057 1188799160 /nfs/dbraw/zinc/79/91/60/1188799160.db2.gz PGNJLCKLMBABGT-ZCFIWIBFSA-N 0 0 130.166 0.848 20 30 ACEDRN C=C(CO)C(=O)N1CCC[C@@H]2C[C@@H]21 306650530 1188800299 /nfs/dbraw/zinc/80/02/99/1188800299.db2.gz RHMDQQYQTZQHHB-BDAKNGLRSA-N 0 0 181.235 0.546 20 30 ACEDRN N#Cc1nccn1Cc1cnsn1 306721277 1188800566 /nfs/dbraw/zinc/80/05/66/1188800566.db2.gz HVYQXDZZKSAFJR-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN N#CCN1CCC[C@H](CC(N)=O)C1 306723277 1188800726 /nfs/dbraw/zinc/80/07/26/1188800726.db2.gz GSWAGSATKIBKIG-MRVPVSSYSA-N 0 0 181.239 0.097 20 30 ACEDRN N#CCN1CCC[C@@H](CC(N)=O)C1 306723279 1188800816 /nfs/dbraw/zinc/80/08/16/1188800816.db2.gz GSWAGSATKIBKIG-QMMMGPOBSA-N 0 0 181.239 0.097 20 30 ACEDRN C#CC(=O)N(C)Cc1cccnc1 306848854 1188802230 /nfs/dbraw/zinc/80/22/30/1188802230.db2.gz MZAXBIZAJSCESE-UHFFFAOYSA-N 0 0 174.203 0.673 20 30 ACEDRN CC(C)CNN=C1COC1 306972462 1188803250 /nfs/dbraw/zinc/80/32/50/1188803250.db2.gz WAYDVCFRKHROGG-UHFFFAOYSA-N 0 0 142.202 0.618 20 30 ACEDRN N#Cc1cnnc(SCCO)c1 307043425 1188804510 /nfs/dbraw/zinc/80/45/10/1188804510.db2.gz DDHDODDSBLOHHW-UHFFFAOYSA-N 0 0 181.220 0.433 20 30 ACEDRN C#CCOCSCC(C)=O 307042880 1188804845 /nfs/dbraw/zinc/80/48/45/1188804845.db2.gz MMJIPWYJMBIXRP-UHFFFAOYSA-N 0 0 158.222 0.916 20 30 ACEDRN N#CCC(=O)N1CCc2[nH]cnc2C1 307131600 1188805590 /nfs/dbraw/zinc/80/55/90/1188805590.db2.gz GTIBETREXLZPGW-UHFFFAOYSA-N 0 0 190.206 0.208 20 30 ACEDRN Cn1ccnc1Cn1cc(C#N)cn1 307133125 1188805629 /nfs/dbraw/zinc/80/56/29/1188805629.db2.gz WQCGWNOXUAISLW-UHFFFAOYSA-N 0 0 187.206 0.537 20 30 ACEDRN CC#CC(=O)NCC(=O)C1CC1 307135310 1188805796 /nfs/dbraw/zinc/80/57/96/1188805796.db2.gz QMXRPFFHHFLGTO-UHFFFAOYSA-N 0 0 165.192 0.105 20 30 ACEDRN Cc1nnc([C@@H](C)N(C)CC#N)o1 307154991 1188806087 /nfs/dbraw/zinc/80/60/87/1188806087.db2.gz VEFYTGYHFSYCMU-ZCFIWIBFSA-N 0 0 180.211 0.894 20 30 ACEDRN Cc1nnc([C@H](C)N(C)CC#N)o1 307154990 1188806171 /nfs/dbraw/zinc/80/61/71/1188806171.db2.gz VEFYTGYHFSYCMU-LURJTMIESA-N 0 0 180.211 0.894 20 30 ACEDRN C[C@@H](C#N)NC(=O)Cc1cncs1 307281789 1188806718 /nfs/dbraw/zinc/80/67/18/1188806718.db2.gz KDHWPRGJPQBKPG-LURJTMIESA-N 0 0 195.247 0.714 20 30 ACEDRN N#CCC(=O)N1CC(C(F)F)C1 307281920 1188807060 /nfs/dbraw/zinc/80/70/60/1188807060.db2.gz KIELUTKNTDISNO-UHFFFAOYSA-N 0 0 174.150 0.624 20 30 ACEDRN CN(CC#N)C(=O)c1ncccn1 307316206 1188807356 /nfs/dbraw/zinc/80/73/56/1188807356.db2.gz NDILDGZMZCLJBD-UHFFFAOYSA-N 0 0 176.179 0.072 20 30 ACEDRN CC(C)(O)C1CN(C(=O)CC#N)C1 307679460 1188808135 /nfs/dbraw/zinc/80/81/35/1188808135.db2.gz MLBHMEFGAGMALF-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C(=O)NO)c1cnn(C)c1 307690040 1188808840 /nfs/dbraw/zinc/80/88/40/1188808840.db2.gz HIOFJGASTCXDRN-YFKPBYRVSA-N 0 0 169.184 0.029 20 30 ACEDRN N#CCCCNC(=O)CC#N 307688408 1188809082 /nfs/dbraw/zinc/80/90/82/1188809082.db2.gz LXCFENTVLGFIRZ-UHFFFAOYSA-N 0 0 151.169 0.320 20 30 ACEDRN C=C[C@@H](COC)NC(=S)NC 307694774 1188809202 /nfs/dbraw/zinc/80/92/02/1188809202.db2.gz XVBWWEYLGFJALX-LURJTMIESA-N 0 0 174.269 0.281 20 30 ACEDRN C[C@@H](C(=O)NO)c1cnn(C)c1 307690039 1188809276 /nfs/dbraw/zinc/80/92/76/1188809276.db2.gz HIOFJGASTCXDRN-RXMQYKEDSA-N 0 0 169.184 0.029 20 30 ACEDRN C=CCSc1nnnn1CC 307694568 1188809392 /nfs/dbraw/zinc/80/93/92/1188809392.db2.gz XCXSFTKQZICFQF-UHFFFAOYSA-N 0 0 170.241 0.971 20 30 ACEDRN C=C[C@H](COC)NC(=O)CC 307891473 1188809897 /nfs/dbraw/zinc/80/98/97/1188809897.db2.gz ZSZXDVOGNPBQSW-SSDOTTSWSA-N 0 0 157.213 0.714 20 30 ACEDRN CON=Cc1cc(C)ncn1 307921794 1188809905 /nfs/dbraw/zinc/80/99/05/1188809905.db2.gz MBSHMICAEHQXHS-UHFFFAOYSA-N 0 0 151.169 0.765 20 30 ACEDRN C=C[C@@H](COC)NC(=O)CC 307891474 1188810052 /nfs/dbraw/zinc/81/00/52/1188810052.db2.gz ZSZXDVOGNPBQSW-ZETCQYMHSA-N 0 0 157.213 0.714 20 30 ACEDRN CON=CC(C)(C)S(C)(=O)=O 307899262 1188810114 /nfs/dbraw/zinc/81/01/14/1188810114.db2.gz LROQSEIJOPQIIR-UHFFFAOYSA-N 0 0 179.241 0.442 20 30 ACEDRN Cn1ccc(N=NC2CCOC2)n1 308159759 1188810738 /nfs/dbraw/zinc/81/07/38/1188810738.db2.gz DEUHMMJPOTZDDR-UHFFFAOYSA-N 0 0 180.211 0.608 20 30 ACEDRN CN(CC#N)C(=O)CCCCO 308150977 1188810808 /nfs/dbraw/zinc/81/08/08/1188810808.db2.gz MSIJRQDQOWADPU-UHFFFAOYSA-N 0 0 170.212 0.131 20 30 ACEDRN CC[C@H](C)CN1CC(O)(CC#N)C1 308303947 1188811145 /nfs/dbraw/zinc/81/11/45/1188811145.db2.gz NJPLFHYAGANQEN-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN Cn1cc(CNCCCC#N)nn1 308403805 1188811978 /nfs/dbraw/zinc/81/19/78/1188811978.db2.gz KJDMDNGVQOLECB-UHFFFAOYSA-N 0 0 179.227 0.208 20 30 ACEDRN COC1CN(C(=O)CC(C)(C)C#N)C1 334363425 1188814328 /nfs/dbraw/zinc/81/43/28/1188814328.db2.gz FFEMRZLKBRIVAF-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN COCCON=Cc1ccn(C)n1 378807111 1188815078 /nfs/dbraw/zinc/81/50/78/1188815078.db2.gz YZBBMLBNONYIRJ-UHFFFAOYSA-N 0 0 183.211 0.417 20 30 ACEDRN C#CCOCn1cc([N+](=O)[O-])cn1 378807407 1188815280 /nfs/dbraw/zinc/81/52/80/1188815280.db2.gz ZCBPXOIKYBFVOR-UHFFFAOYSA-N 0 0 181.151 0.399 20 30 ACEDRN CCCN1CC(NC(=O)[C@H](C)C#N)C1 379088411 1188815481 /nfs/dbraw/zinc/81/54/81/1188815481.db2.gz GKAKZUKWAYQQIN-MRVPVSSYSA-N 0 0 195.266 0.356 20 30 ACEDRN C=C[C@H](COC)NC(=O)C1CC1 379337704 1188815880 /nfs/dbraw/zinc/81/58/80/1188815880.db2.gz YYMLBWDEXGSLSD-MRVPVSSYSA-N 0 0 169.224 0.714 20 30 ACEDRN C=C[C@@H](COC)NC(=S)NCC 379331946 1188815921 /nfs/dbraw/zinc/81/59/21/1188815921.db2.gz FXHAAWYZYPYMRY-ZETCQYMHSA-N 0 0 188.296 0.671 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC(F)F 379333045 1188816196 /nfs/dbraw/zinc/81/61/96/1188816196.db2.gz KLZFTHWQJJAGQA-RXMQYKEDSA-N 0 0 176.166 0.917 20 30 ACEDRN CN(CC#N)C(=O)CC1COC1 379336019 1188816363 /nfs/dbraw/zinc/81/63/63/1188816363.db2.gz YFNAMUUJBFFMII-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN C=C[C@@H](COC)NC(=O)C1CC1 379337705 1188816379 /nfs/dbraw/zinc/81/63/79/1188816379.db2.gz YYMLBWDEXGSLSD-QMMMGPOBSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC(F)F 379333046 1188816553 /nfs/dbraw/zinc/81/65/53/1188816553.db2.gz KLZFTHWQJJAGQA-YFKPBYRVSA-N 0 0 176.166 0.917 20 30 ACEDRN C=C[C@H](COC)NC(=S)NCC 379331944 1188816712 /nfs/dbraw/zinc/81/67/12/1188816712.db2.gz FXHAAWYZYPYMRY-SSDOTTSWSA-N 0 0 188.296 0.671 20 30 ACEDRN CCC(=O)N[C@](C)(C#N)CCOC 379356349 1188816951 /nfs/dbraw/zinc/81/69/51/1188816951.db2.gz NTZIKHDLXLMIEN-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN C=C[C@H](COC)NC(=O)N(C)CC 379355991 1188816980 /nfs/dbraw/zinc/81/69/80/1188816980.db2.gz MTSKANOBIJPNJH-MRVPVSSYSA-N 0 0 186.255 0.849 20 30 ACEDRN CCC(=O)N[C@@](C)(C#N)CCOC 379356348 1188816995 /nfs/dbraw/zinc/81/69/95/1188816995.db2.gz NTZIKHDLXLMIEN-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N(C)CC 379355992 1188816999 /nfs/dbraw/zinc/81/69/99/1188816999.db2.gz MTSKANOBIJPNJH-QMMMGPOBSA-N 0 0 186.255 0.849 20 30 ACEDRN C=C(CO)C(=O)NCc1nccs1 379376334 1188817447 /nfs/dbraw/zinc/81/74/47/1188817447.db2.gz STCJZECYDTVBJJ-UHFFFAOYSA-N 0 0 198.247 0.308 20 30 ACEDRN C=CCn1cnnc1SCCCO 379377650 1188817589 /nfs/dbraw/zinc/81/75/89/1188817589.db2.gz YIHFQSYTRJDIQQ-UHFFFAOYSA-N 0 0 199.279 0.939 20 30 ACEDRN COC[C@H](C)NN=C1CCO[C@H]1C 379393851 1188817907 /nfs/dbraw/zinc/81/79/07/1188817907.db2.gz VSYKLHZNIBFHJL-YUMQZZPRSA-N 0 0 186.255 0.776 20 30 ACEDRN COC[C@@H](C)NN=C1CCO[C@@H]1C 379393848 1188817948 /nfs/dbraw/zinc/81/79/48/1188817948.db2.gz VSYKLHZNIBFHJL-HTQZYQBOSA-N 0 0 186.255 0.776 20 30 ACEDRN COC[C@H](C)NN=C1CCO[C@@H]1C 379393849 1188818021 /nfs/dbraw/zinc/81/80/21/1188818021.db2.gz VSYKLHZNIBFHJL-JGVFFNPUSA-N 0 0 186.255 0.776 20 30 ACEDRN COC[C@@H](C)NN=C1CCO[C@H]1C 379393850 1188818038 /nfs/dbraw/zinc/81/80/38/1188818038.db2.gz VSYKLHZNIBFHJL-SFYZADRCSA-N 0 0 186.255 0.776 20 30 ACEDRN C=C(CO)C(=O)N(C)CC1CCC1 379401361 1188818274 /nfs/dbraw/zinc/81/82/74/1188818274.db2.gz KPXNGTIWIJUJRJ-UHFFFAOYSA-N 0 0 183.251 0.793 20 30 ACEDRN C=CCNC(=O)N[C@@H](C=C)COC 379402079 1188818352 /nfs/dbraw/zinc/81/83/52/1188818352.db2.gz MFLVGZBOMVIOCW-QMMMGPOBSA-N 0 0 184.239 0.673 20 30 ACEDRN C=CCNC(=O)N[C@H](C=C)COC 379402078 1188818520 /nfs/dbraw/zinc/81/85/20/1188818520.db2.gz MFLVGZBOMVIOCW-MRVPVSSYSA-N 0 0 184.239 0.673 20 30 ACEDRN Cn1ncc(C=NOC(C)(C)C)n1 382172843 1188819563 /nfs/dbraw/zinc/81/95/63/1188819563.db2.gz XBKRWSVJSOLSOO-UHFFFAOYSA-N 0 0 182.227 0.964 20 30 ACEDRN CC(CCCO)=[NH+]n1cnnc1 382179255 1188819568 /nfs/dbraw/zinc/81/95/68/1188819568.db2.gz YYCHOTBFYGRKPS-UHFFFAOYSA-N 0 0 168.200 0.275 20 30 ACEDRN CC1(C=NNCC(F)F)COC1 382154221 1188819857 /nfs/dbraw/zinc/81/98/57/1188819857.db2.gz QULINGNXSCVVBS-UHFFFAOYSA-N 0 0 178.182 0.863 20 30 ACEDRN C=C[C@H](COC)NCc1cn(C)cn1 389269606 1188820727 /nfs/dbraw/zinc/82/07/27/1188820727.db2.gz LBZWQASORHBTJG-SECBINFHSA-N 0 0 195.266 0.711 20 30 ACEDRN C=C[C@@H](COC)NCc1cn(C)cn1 389269608 1188820747 /nfs/dbraw/zinc/82/07/47/1188820747.db2.gz LBZWQASORHBTJG-VIFPVBQESA-N 0 0 195.266 0.711 20 30 ACEDRN COC1(CNC(=O)CC#N)CCCC1 389278536 1188820787 /nfs/dbraw/zinc/82/07/87/1188820787.db2.gz QIVBGZHAMZQSFB-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CC[C@H](CC#N)NC1COCCOC1 393678041 1188821223 /nfs/dbraw/zinc/82/12/23/1188821223.db2.gz LAUKJGBZDYCYFH-SECBINFHSA-N 0 0 198.266 0.684 20 30 ACEDRN CC[C@@H](CC#N)NC1COCCOC1 393678043 1188821253 /nfs/dbraw/zinc/82/12/53/1188821253.db2.gz LAUKJGBZDYCYFH-VIFPVBQESA-N 0 0 198.266 0.684 20 30 ACEDRN C[C@H]1C[C@H]1C=NN=c1ccn(C)[nH]1 393723223 1188822434 /nfs/dbraw/zinc/82/24/34/1188822434.db2.gz LWGCKLXFPRVNKJ-YUMQZZPRSA-N 0 0 178.239 0.896 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN=c1ccn(C)[nH]1 393723221 1188822510 /nfs/dbraw/zinc/82/25/10/1188822510.db2.gz LWGCKLXFPRVNKJ-SFYZADRCSA-N 0 0 178.239 0.896 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN=c1ccn(C)[nH]1 393723220 1188822525 /nfs/dbraw/zinc/82/25/25/1188822525.db2.gz LWGCKLXFPRVNKJ-JGVFFNPUSA-N 0 0 178.239 0.896 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN=c1ccn(C)[nH]1 393723218 1188822549 /nfs/dbraw/zinc/82/25/49/1188822549.db2.gz LWGCKLXFPRVNKJ-HTQZYQBOSA-N 0 0 178.239 0.896 20 30 ACEDRN CN(CCF)c1nccnc1C#N 601170643 1188823639 /nfs/dbraw/zinc/82/36/39/1188823639.db2.gz SHROKVVDWWOWDD-UHFFFAOYSA-N 0 0 180.186 0.754 20 30 ACEDRN C#CCCNS(=O)(=O)C1(C)CC1 696312531 1188824626 /nfs/dbraw/zinc/82/46/26/1188824626.db2.gz JLLNWSDCFCSLMI-UHFFFAOYSA-N 0 0 187.264 0.482 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)C1(C)CC1 696314835 1188824742 /nfs/dbraw/zinc/82/47/42/1188824742.db2.gz WSUFDMPXBWUSDZ-SSDOTTSWSA-N 0 0 187.264 0.480 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)C1(C)CC1 696314836 1188824788 /nfs/dbraw/zinc/82/47/88/1188824788.db2.gz WSUFDMPXBWUSDZ-ZETCQYMHSA-N 0 0 187.264 0.480 20 30 ACEDRN CC(=O)COC(=O)c1c[nH]c(C#N)c1 779229036 1188826019 /nfs/dbraw/zinc/82/60/19/1188826019.db2.gz MLIYPLHQDKQKHV-UHFFFAOYSA-N 0 0 192.174 0.632 20 30 ACEDRN CN(CC#N)C(=O)c1ccc(C#N)o1 815163258 1188826635 /nfs/dbraw/zinc/82/66/35/1188826635.db2.gz IBLQOZGVPVCEIO-UHFFFAOYSA-N 0 0 189.174 0.747 20 30 ACEDRN CC(C)(F)C(=O)N1CC(C#N)C1 817558773 1188826875 /nfs/dbraw/zinc/82/68/75/1188826875.db2.gz OUOZMHSLEUQXDJ-UHFFFAOYSA-N 0 0 170.187 0.716 20 30 ACEDRN CS/C=C/C(=O)N1CC(C#N)C1 817558629 1188826893 /nfs/dbraw/zinc/82/68/93/1188826893.db2.gz LOLXYLXFKSEZHC-NSCUHMNNSA-N 0 0 182.248 0.845 20 30 ACEDRN CS/C=C\C(=O)N1CC(C#N)C1 817558628 1188826933 /nfs/dbraw/zinc/82/69/33/1188826933.db2.gz LOLXYLXFKSEZHC-IHWYPQMZSA-N 0 0 182.248 0.845 20 30 ACEDRN Cc1cc[nH]c1C(=O)N1CC(C#N)C1 817559056 1188826937 /nfs/dbraw/zinc/82/69/37/1188826937.db2.gz TWTZEBVZFZOVPJ-UHFFFAOYSA-N 0 0 189.218 0.919 20 30 ACEDRN C/C=C(\C)C(=O)N1CC(C#N)C1 817558616 1188826919 /nfs/dbraw/zinc/82/69/19/1188826919.db2.gz KZRCIYFTPJIMGM-XVNBXDOJSA-N 0 0 164.208 0.935 20 30 ACEDRN C/C=C(/C)C(=O)N1CC(C#N)C1 817558615 1188826928 /nfs/dbraw/zinc/82/69/28/1188826928.db2.gz KZRCIYFTPJIMGM-CLTKARDFSA-N 0 0 164.208 0.935 20 30 ACEDRN C#CCOCCn1cc(CCO)cn1 853685120 1188827544 /nfs/dbraw/zinc/82/75/44/1188827544.db2.gz PXGODEQQDXUHLS-UHFFFAOYSA-N 0 0 194.234 0.068 20 30 ACEDRN C#CCCOC(=O)NCC(=O)OCC 858967797 1188827821 /nfs/dbraw/zinc/82/78/21/1188827821.db2.gz CCGHVRAIKVZZMH-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#CCCOC(=O)NCc1cocn1 858960043 1188827826 /nfs/dbraw/zinc/82/78/26/1188827826.db2.gz XZPKZFUYCVKWGC-UHFFFAOYSA-N 0 0 194.190 0.924 20 30 ACEDRN C#CC(=O)NCCCC(F)F 1119989249 1188828369 /nfs/dbraw/zinc/82/83/69/1188828369.db2.gz IEXAKBCAZUDGOL-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN C#CC(=O)NCCc1cnc(C)cn1 1119990686 1188828381 /nfs/dbraw/zinc/82/83/81/1188828381.db2.gz XFPNKKRNVNREKY-UHFFFAOYSA-N 0 0 189.218 0.077 20 30 ACEDRN C#CCNc1ncc([N+](=O)[O-])c(C)n1 1155655523 1188829310 /nfs/dbraw/zinc/82/93/10/1188829310.db2.gz ICCROCVHQIINCB-UHFFFAOYSA-N 0 0 192.178 0.738 20 30 ACEDRN N#Cc1cnc(N2CC(O)C2)c(F)c1 1162425294 1188829963 /nfs/dbraw/zinc/82/99/63/1188829963.db2.gz RHKBWQNKJLRXMO-UHFFFAOYSA-N 0 0 193.181 0.273 20 30 ACEDRN COCC#CC(=O)N1CC[C@H]1C 1187123323 1188830752 /nfs/dbraw/zinc/83/07/52/1188830752.db2.gz QUCQEWFWLHCFHY-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN COCC#CC(=O)N1CC=CC1 1187122027 1188830776 /nfs/dbraw/zinc/83/07/76/1188830776.db2.gz MQBQVPWPDFOSGS-UHFFFAOYSA-N 0 0 165.192 0.035 20 30 ACEDRN CCN(C)C(=O)C#CCOC 1187122068 1188830829 /nfs/dbraw/zinc/83/08/29/1188830829.db2.gz NRSOGGFDNKQWEU-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN COCC#CC(=O)NCC(F)F 1187122325 1188830837 /nfs/dbraw/zinc/83/08/37/1188830837.db2.gz PFEIIWVDKXTHQC-UHFFFAOYSA-N 0 0 177.150 0.018 20 30 ACEDRN COCC#CC(=O)NCC(F)(F)F 1187122771 1188830850 /nfs/dbraw/zinc/83/08/50/1188830850.db2.gz ZPJYVPIKPGLSMG-UHFFFAOYSA-N 0 0 195.140 0.315 20 30 ACEDRN COCC#CC(=O)N1C2CCC1CC2 1187128018 1188830854 /nfs/dbraw/zinc/83/08/54/1188830854.db2.gz IYFXAWDVKAYAGW-UHFFFAOYSA-N 0 0 193.246 0.790 20 30 ACEDRN COCC#CC(=O)NCC(C)(F)F 1187121690 1188830859 /nfs/dbraw/zinc/83/08/59/1188830859.db2.gz FZIOJJKIUULVGH-UHFFFAOYSA-N 0 0 191.177 0.408 20 30 ACEDRN COCC#CC(=O)N(C)C(C)(C)C 1187125739 1188830925 /nfs/dbraw/zinc/83/09/25/1188830925.db2.gz SBWNBRQVBGWWET-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN COCC#CC(=O)N1CC[C@@H]1C 1187123324 1188830929 /nfs/dbraw/zinc/83/09/29/1188830929.db2.gz QUCQEWFWLHCFHY-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN COCC#CC(=O)NC1(C#N)CCC1 1187122613 1188830931 /nfs/dbraw/zinc/83/09/31/1188830931.db2.gz WMVGXUMJLXHHMW-UHFFFAOYSA-N 0 0 192.218 0.199 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)C#N 1263800649 1188834318 /nfs/dbraw/zinc/83/43/18/1188834318.db2.gz YYDIUMNMUSJBIT-ZETCQYMHSA-N 0 0 152.197 0.981 20 30 ACEDRN C=C(CC)C(=O)N1CC(CC(N)=O)C1 1263815521 1188834520 /nfs/dbraw/zinc/83/45/20/1188834520.db2.gz AEMOQUHMLBCYJJ-UHFFFAOYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](CCC)C(N)=O 1263825346 1188834756 /nfs/dbraw/zinc/83/47/56/1188834756.db2.gz UPICROFZOOBDHE-QMMMGPOBSA-N 0 0 198.266 0.723 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C(N)=O)C(C)C 1263824024 1188834868 /nfs/dbraw/zinc/83/48/68/1188834868.db2.gz BGOHNVOKWHVRBR-MRVPVSSYSA-N 0 0 198.266 0.579 20 30 ACEDRN C#CCCCNC(=O)[C@]1(F)CCOC1 1323457252 1188835387 /nfs/dbraw/zinc/83/53/87/1188835387.db2.gz GVMCDDNMQKNGOM-JTQLQIEISA-N 0 0 199.225 0.645 20 30 ACEDRN CC(C)(C#N)NC(=O)C1=CCOCC1 1323392003 1188835448 /nfs/dbraw/zinc/83/54/48/1188835448.db2.gz FRNDEMKNPDQVHE-UHFFFAOYSA-N 0 0 194.234 0.751 20 30 ACEDRN C#CCCCNC(=O)[C@@]1(F)CCOC1 1323457255 1188835476 /nfs/dbraw/zinc/83/54/76/1188835476.db2.gz GVMCDDNMQKNGOM-SNVBAGLBSA-N 0 0 199.225 0.645 20 30 ACEDRN C=C[C@@H](C)ON1C(=O)NC2(CC2)C1=O 1326582378 1188835649 /nfs/dbraw/zinc/83/56/49/1188835649.db2.gz NISAVGYUXASGLR-ZCFIWIBFSA-N 0 0 196.206 0.577 20 30 ACEDRN CON=CC(=O)N(C1CC1)C1COC1 1328066072 1188835922 /nfs/dbraw/zinc/83/59/22/1188835922.db2.gz UKRAEJOCRGLTOF-UHFFFAOYSA-N 0 0 198.222 0.008 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1nnc(C)[nH]1 1328644538 1188836103 /nfs/dbraw/zinc/83/61/03/1188836103.db2.gz CPPITZVHRGBJTJ-ZCFIWIBFSA-N 0 0 192.222 0.314 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1nnc(C)[nH]1 1328644537 1188836240 /nfs/dbraw/zinc/83/62/40/1188836240.db2.gz CPPITZVHRGBJTJ-LURJTMIESA-N 0 0 192.222 0.314 20 30 ACEDRN N#CCC(=O)N1Cc2ccncc2C1 1328656564 1188836290 /nfs/dbraw/zinc/83/62/90/1188836290.db2.gz JWXWVJXICAIJBI-UHFFFAOYSA-N 0 0 187.202 0.837 20 30 ACEDRN COCC#CC(=O)NCCCCOC 1328652086 1188836314 /nfs/dbraw/zinc/83/63/14/1188836314.db2.gz FSUFJIDUAJVFKI-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C[C@@H](C#N)CNC(=O)Cc1ncc[nH]1 1330856223 1188836522 /nfs/dbraw/zinc/83/65/22/1188836522.db2.gz FEGJXAGFTJHVRY-ZETCQYMHSA-N 0 0 192.222 0.228 20 30 ACEDRN C[C@H](C#N)CNC(=O)Cc1ncc[nH]1 1330856214 1188836548 /nfs/dbraw/zinc/83/65/48/1188836548.db2.gz FEGJXAGFTJHVRY-SSDOTTSWSA-N 0 0 192.222 0.228 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nccnc1C 1334390947 1188836621 /nfs/dbraw/zinc/83/66/21/1188836621.db2.gz SQKVXBVEKOXXKO-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nccnc1C 1334390946 1188836633 /nfs/dbraw/zinc/83/66/33/1188836633.db2.gz SQKVXBVEKOXXKO-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN CCN(CCOC)C(=O)C#CCOC 1334409795 1188836900 /nfs/dbraw/zinc/83/69/00/1188836900.db2.gz TYFWLZSAFSOVGP-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1nccn1CC 1335500770 1188837337 /nfs/dbraw/zinc/83/73/37/1188837337.db2.gz URPOSRVWFRJWBV-QMMMGPOBSA-N 0 0 191.234 0.713 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC[C@H]1OC 1335467697 1188837358 /nfs/dbraw/zinc/83/73/58/1188837358.db2.gz RMMMKWCWODYTBA-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C(C)CCC(=O)N1CCNC(=O)C1 1335461218 1188837397 /nfs/dbraw/zinc/83/73/97/1188837397.db2.gz UKBJVORBPSSRCY-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C#CC(=O)N[C@H](C)c1nccn1CC 1335500769 1188837481 /nfs/dbraw/zinc/83/74/81/1188837481.db2.gz URPOSRVWFRJWBV-MRVPVSSYSA-N 0 0 191.234 0.713 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCC[C@@H]1OC 1335467692 1188837511 /nfs/dbraw/zinc/83/75/11/1188837511.db2.gz RMMMKWCWODYTBA-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN N#CCC1(O)CN(c2nccs2)C1 1335484438 1188837661 /nfs/dbraw/zinc/83/76/61/1188837661.db2.gz XCPROMKBNBHDEZ-UHFFFAOYSA-N 0 0 195.247 0.608 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC[C@H]1OC 1335467694 1188837869 /nfs/dbraw/zinc/83/78/69/1188837869.db2.gz RMMMKWCWODYTBA-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC[C@@H]1OC 1335467695 1188838179 /nfs/dbraw/zinc/83/81/79/1188838179.db2.gz RMMMKWCWODYTBA-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(=O)NC(C)(C)c1noc(C)n1 1335500754 1188838249 /nfs/dbraw/zinc/83/82/49/1188838249.db2.gz LHYPFKGXBMMWIQ-UHFFFAOYSA-N 0 0 193.206 0.363 20 30 ACEDRN CC(C)n1nnc(NC(=O)CC#N)n1 1339703872 1188839366 /nfs/dbraw/zinc/83/93/66/1188839366.db2.gz SUVGAIJTKHOLRV-UHFFFAOYSA-N 0 0 194.198 0.106 20 30 ACEDRN CC#CCn1nc(CO)c(=O)cc1C 1343659201 1188839716 /nfs/dbraw/zinc/83/97/16/1188839716.db2.gz WAKFKPRBHMJTCT-UHFFFAOYSA-N 0 0 192.218 0.067 20 30 ACEDRN CCC(C)=CC(O)=C(C#N)C(=O)NC 1343540979 1188839831 /nfs/dbraw/zinc/83/98/31/1188839831.db2.gz WBPHIRTUROIHHF-GRKOMRHMSA-N 0 0 194.234 0.798 20 30 ACEDRN CCC(C)=CC(O)=C(C#N)C(=O)NC 1343540982 1188839910 /nfs/dbraw/zinc/83/99/10/1188839910.db2.gz WBPHIRTUROIHHF-TVSKSKRASA-N 0 0 194.234 0.798 20 30 ACEDRN C=CCNC(=O)c1conc1COC 1343670432 1188840002 /nfs/dbraw/zinc/84/00/02/1188840002.db2.gz JNRUJTQTGGZZIB-UHFFFAOYSA-N 0 0 196.206 0.737 20 30 ACEDRN CCC(C)=CC(O)=C(C#N)C(=O)NC 1343540980 1188840072 /nfs/dbraw/zinc/84/00/72/1188840072.db2.gz WBPHIRTUROIHHF-IVGLGHLBSA-N 0 0 194.234 0.798 20 30 ACEDRN C#CCN(C)[C@@H]1CCN(C2CC2)C1=O 1343597404 1188840179 /nfs/dbraw/zinc/84/01/79/1188840179.db2.gz VKZSESRTWFQLSA-SNVBAGLBSA-N 0 0 192.262 0.315 20 30 ACEDRN C#CCN(C)[C@H]1CCN(C2CC2)C1=O 1343597219 1188840302 /nfs/dbraw/zinc/84/03/02/1188840302.db2.gz VKZSESRTWFQLSA-JTQLQIEISA-N 0 0 192.262 0.315 20 30 ACEDRN CCC(C)=CC(O)=C(C#N)C(=O)NC 1343540984 1188840491 /nfs/dbraw/zinc/84/04/91/1188840491.db2.gz WBPHIRTUROIHHF-WVXIBAHESA-N 0 0 194.234 0.798 20 30 ACEDRN CC[C@@H](F)C(=O)O[C@H](C#N)COC 1345651701 1188840976 /nfs/dbraw/zinc/84/09/76/1188840976.db2.gz SUDBCQICHMAPPZ-RNFRBKRXSA-N 0 0 189.186 0.816 20 30 ACEDRN CC[C@H](F)C(=O)O[C@H](C#N)COC 1345651702 1188840980 /nfs/dbraw/zinc/84/09/80/1188840980.db2.gz SUDBCQICHMAPPZ-RQJHMYQMSA-N 0 0 189.186 0.816 20 30 ACEDRN C=CC[S@@](=O)Cc1cn(C)nn1 1350686012 1188841153 /nfs/dbraw/zinc/84/11/53/1188841153.db2.gz PVKMCTUMIFEJDY-GFCCVEGCSA-N 0 0 185.252 0.250 20 30 ACEDRN C[C@@H](O)CS(=O)(=O)CCCC#N 1350685389 1188841198 /nfs/dbraw/zinc/84/11/98/1188841198.db2.gz MCSIOGYNKCJYJE-SSDOTTSWSA-N 0 0 191.252 0.086 20 30 ACEDRN C=CC[S@](=O)Cc1cn(C)nn1 1350686013 1188841203 /nfs/dbraw/zinc/84/12/03/1188841203.db2.gz PVKMCTUMIFEJDY-LBPRGKRZSA-N 0 0 185.252 0.250 20 30 ACEDRN CCc1cn(CC#N)cn1 1459264411 1188842742 /nfs/dbraw/zinc/84/27/42/1188842742.db2.gz VPPFRDJRMCEDLI-UHFFFAOYSA-N 0 0 135.170 0.969 20 30 ACEDRN Cc1nnnn1-c1ccnc(C#N)c1 1559161374 1188845690 /nfs/dbraw/zinc/84/56/90/1188845690.db2.gz XNUVGBXEKLHRFX-UHFFFAOYSA-N 0 0 186.178 0.237 20 30 ACEDRN Cc1[nH]c(C#N)cc1C(N)=O 1586946351 1188847256 /nfs/dbraw/zinc/84/72/56/1188847256.db2.gz RQEXMQNYJCVCGB-UHFFFAOYSA-N 0 0 149.153 0.294 20 30 ACEDRN C=C(Cl)CNC(=O)c1ncc[nH]1 1629552031 1188848307 /nfs/dbraw/zinc/84/83/07/1188848307.db2.gz IGFNXEDKMASOFX-UHFFFAOYSA-N 0 0 185.614 0.892 20 30 ACEDRN COCC#CC[NH2+]C(C)(C)CC(=O)[O-] 1599141218 998133013 /nfs/dbraw/zinc/13/30/13/998133013.db2.gz LEGYXPRIVSSDFG-UHFFFAOYSA-N 0 0 199.250 0.479 20 30 ACEDRN N#C[C@H](C(=O)NC1CC1)C(=O)C1CC1 10601 697617014 /nfs/dbraw/zinc/61/70/14/697617014.db2.gz LUCVZEPCGGHKOM-QMMMGPOBSA-N 0 0 192.218 0.384 20 30 ACEDRN CCc1nnc(NC(=O)CO)s1 11638887 697618235 /nfs/dbraw/zinc/61/82/35/697618235.db2.gz OCPOYCAVAWTXQK-UHFFFAOYSA-N 0 0 187.224 0.681 20 30 ACEDRN CO[C@@H](C(=O)NO)c1ccccc1 48090747 697620899 /nfs/dbraw/zinc/62/08/99/697620899.db2.gz PKKLFZGKFDMZJP-MRVPVSSYSA-N 0 0 181.191 0.880 20 30 ACEDRN O=C(NO)c1ccc2nccnc2c1 57673356 697622643 /nfs/dbraw/zinc/62/26/43/697622643.db2.gz PDDCERSNRBAGIF-UHFFFAOYSA-N 0 0 189.174 0.749 20 30 ACEDRN N#CCCNC(=O)c1ccn[nH]1 58123628 697622709 /nfs/dbraw/zinc/62/27/09/697622709.db2.gz VIYLBJFUJIUFLF-UHFFFAOYSA-N 0 0 164.168 0.053 20 30 ACEDRN C=CCS(=O)(=O)CCCC#N 58263353 697623291 /nfs/dbraw/zinc/62/32/91/697623291.db2.gz UAHIYJKPQKOWQE-UHFFFAOYSA-N 0 0 173.237 0.891 20 30 ACEDRN CCNC(=S)N(C)CCC#N 59115267 697623596 /nfs/dbraw/zinc/62/35/96/697623596.db2.gz OFUSAUOLHLMURW-UHFFFAOYSA-N 0 0 171.269 0.726 20 30 ACEDRN CN(CCC#N)C(=S)NC1CC1 59113734 697623636 /nfs/dbraw/zinc/62/36/36/697623636.db2.gz GYQPUOVNXQFMPT-UHFFFAOYSA-N 0 0 183.280 0.869 20 30 ACEDRN N#C[C@@H]1CCCN(CCCO)C1 70663245 697625823 /nfs/dbraw/zinc/62/58/23/697625823.db2.gz YGUWFXCXJFZTGW-VIFPVBQESA-N 0 0 168.240 0.604 20 30 ACEDRN CN(C)C(=O)CN1CCC[C@H](C#N)C1 70663250 697625857 /nfs/dbraw/zinc/62/58/57/697625857.db2.gz TWSKYCJQTARQQN-SECBINFHSA-N 0 0 195.266 0.310 20 30 ACEDRN CN(C)C(=O)CN1CCC[C@@H](C#N)C1 70663251 697625878 /nfs/dbraw/zinc/62/58/78/697625878.db2.gz TWSKYCJQTARQQN-VIFPVBQESA-N 0 0 195.266 0.310 20 30 ACEDRN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](C#N)C1 79827969 697626324 /nfs/dbraw/zinc/62/63/24/697626324.db2.gz MADOGANAQIHDTQ-HTQZYQBOSA-N 0 0 182.223 0.695 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](C#N)C1 79827967 697626351 /nfs/dbraw/zinc/62/63/51/697626351.db2.gz MADOGANAQIHDTQ-JGVFFNPUSA-N 0 0 182.223 0.695 20 30 ACEDRN C#CCNC(=O)Cn1cnc(C)c1C 83532388 697627603 /nfs/dbraw/zinc/62/76/03/697627603.db2.gz GVYJBCKGIRWITM-UHFFFAOYSA-N 0 0 191.234 0.249 20 30 ACEDRN C[C@@H](C#N)OC(=O)C1CCOCC1 84447716 697628119 /nfs/dbraw/zinc/62/81/19/697628119.db2.gz JBZJQJCHHFDTGN-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN CC#CCN1CC(O)(C(C)C)C1 84376897 697628361 /nfs/dbraw/zinc/62/83/61/697628361.db2.gz UVVJJLOQAXCGTN-UHFFFAOYSA-N 0 0 167.252 0.712 20 30 ACEDRN O=C(CC[C@H]1CCCO1)NO 85210561 697628567 /nfs/dbraw/zinc/62/85/67/697628567.db2.gz NYNCWTYPUXBNLN-ZCFIWIBFSA-N 0 0 159.185 0.451 20 30 ACEDRN C#CCCN1C[C@@H](C)CS1(=O)=O 86551125 697628863 /nfs/dbraw/zinc/62/88/63/697628863.db2.gz LEIKNPKYGQPPML-MRVPVSSYSA-N 0 0 187.264 0.291 20 30 ACEDRN O=C(NO)c1ccncc1Cl 85704501 697628875 /nfs/dbraw/zinc/62/88/75/697628875.db2.gz RMQIFTHHFKQCAB-UHFFFAOYSA-N 0 0 172.571 0.854 20 30 ACEDRN C#CCN(CC)S(=O)(=O)C1CC1 97602679 697630039 /nfs/dbraw/zinc/63/00/39/697630039.db2.gz JWIZMKBFQBIZGE-UHFFFAOYSA-N 0 0 187.264 0.434 20 30 ACEDRN N#Cc1ccc([C@@H]([NH3+])C(=O)[O-])nc1 104660425 697633821 /nfs/dbraw/zinc/63/38/21/697633821.db2.gz UIHDSEGKCISMCH-SSDOTTSWSA-N 0 0 177.163 0.038 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H]1CCOC1 109793529 697635189 /nfs/dbraw/zinc/63/51/89/697635189.db2.gz NFRUSVDGIIIDTI-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCN(CC)C(=O)c1cnn(C)c1 108912332 697635214 /nfs/dbraw/zinc/63/52/14/697635214.db2.gz DFRKZXVIYMUSEP-UHFFFAOYSA-N 0 0 191.234 0.515 20 30 ACEDRN C#CCN(CC)C(=O)c1cn[nH]c1 109478974 697635258 /nfs/dbraw/zinc/63/52/58/697635258.db2.gz PWAQDGHNNCFJOG-UHFFFAOYSA-N 0 0 177.207 0.505 20 30 ACEDRN C#CCN(CC)C(=O)C1CCOCC1 108911875 697635285 /nfs/dbraw/zinc/63/52/85/697635285.db2.gz VKOMAIXGTVHWKT-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCN(CC)C(=O)C1CC1 108911836 697635321 /nfs/dbraw/zinc/63/53/21/697635321.db2.gz UUSIBVROTJXZNM-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CCN(CC)C(=O)[C@H]1CCOC1 109793531 697635353 /nfs/dbraw/zinc/63/53/53/697635353.db2.gz NFRUSVDGIIIDTI-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN C=CCN(CC(=O)OCC)C(=O)CC 110050558 697635358 /nfs/dbraw/zinc/63/53/58/697635358.db2.gz OGTJXJUWPPYDDP-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN COC(=O)C/N=C\c1ccccc1O 110909096 697635650 /nfs/dbraw/zinc/63/56/50/697635650.db2.gz AQICTWOBOARUKD-WDZFZDKYSA-N 0 0 193.202 0.984 20 30 ACEDRN C#CCN(CC)C(=O)N[C@@H]1CCOC1 122796191 697638993 /nfs/dbraw/zinc/63/89/93/697638993.db2.gz RQYUABLWVSQBFF-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCN(CC)C(=O)N[C@H]1CCOC1 122796420 697639078 /nfs/dbraw/zinc/63/90/78/697639078.db2.gz RQYUABLWVSQBFF-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#CCN(C)C(=O)CCOCC 130697050 697641865 /nfs/dbraw/zinc/64/18/65/697641865.db2.gz NVIHQGNSFBJMHS-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CCN(C)C(=O)CC1CC1 130695250 697641872 /nfs/dbraw/zinc/64/18/72/697641872.db2.gz VEBIUXCMTUEUQZ-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C)nn1C 130704859 697641970 /nfs/dbraw/zinc/64/19/70/697641970.db2.gz ZPTOMDXCACXATL-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#CCN(C)C(=O)c1ccoc1 130694574 697641979 /nfs/dbraw/zinc/64/19/79/697641979.db2.gz XIOUCAIPFGGATC-UHFFFAOYSA-N 0 0 163.176 0.985 20 30 ACEDRN C#CCN(C)C(=O)c1ccon1 130696164 697642173 /nfs/dbraw/zinc/64/21/73/697642173.db2.gz VIQOOYVIFCSSML-UHFFFAOYSA-N 0 0 164.164 0.380 20 30 ACEDRN C=C(Cl)Cn1cccnc1=O 136158083 697646721 /nfs/dbraw/zinc/64/67/21/697646721.db2.gz WZRZSSOFMKPJSO-UHFFFAOYSA-N 0 0 170.599 0.996 20 30 ACEDRN CCNC(=S)N(C)C[C@@H](C)C#N 136260173 697647103 /nfs/dbraw/zinc/64/71/03/697647103.db2.gz RSKYPCASVDENSV-ZETCQYMHSA-N 0 0 185.296 0.972 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=S)NC 136260877 697647165 /nfs/dbraw/zinc/64/71/65/697647165.db2.gz QJBJXDSLJBSIHO-ZETCQYMHSA-N 0 0 185.296 0.972 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=S)NC 136260920 697647171 /nfs/dbraw/zinc/64/71/71/697647171.db2.gz QJBJXDSLJBSIHO-SSDOTTSWSA-N 0 0 185.296 0.972 20 30 ACEDRN CCN(CCC#N)C(=S)NC 136257440 697647254 /nfs/dbraw/zinc/64/72/54/697647254.db2.gz PDCHPZVWJGUIAH-UHFFFAOYSA-N 0 0 171.269 0.726 20 30 ACEDRN CCNC(=S)N(C)C[C@H](C)C#N 136260217 697647351 /nfs/dbraw/zinc/64/73/51/697647351.db2.gz RSKYPCASVDENSV-SSDOTTSWSA-N 0 0 185.296 0.972 20 30 ACEDRN Cc1nc(CC(=O)NO)cs1 138813134 697647626 /nfs/dbraw/zinc/64/76/26/697647626.db2.gz FSTLGPCZVWRGND-UHFFFAOYSA-N 0 0 172.209 0.499 20 30 ACEDRN CS(=O)(=O)Oc1ccccc1C#N 137864736 697647710 /nfs/dbraw/zinc/64/77/10/697647710.db2.gz IHMXGGGRTZANCF-UHFFFAOYSA-N 0 0 197.215 0.897 20 30 ACEDRN C=C(C)CS(=O)(=O)CC 139019927 697647867 /nfs/dbraw/zinc/64/78/67/697647867.db2.gz JBOYAUXOBSMEHE-UHFFFAOYSA-N 0 0 148.227 0.997 20 30 ACEDRN CNC(=O)c1cnc(C)n1C 141317375 697649401 /nfs/dbraw/zinc/64/94/01/697649401.db2.gz ZWTGZOGZHRIZQD-UHFFFAOYSA-N 0 0 153.185 0.663 20 30 ACEDRN C=CCCOC(=O)C(C)(C)O 142252924 697649629 /nfs/dbraw/zinc/64/96/29/697649629.db2.gz WLSXAJSQSBNMJJ-UHFFFAOYSA-N 0 0 158.197 0.877 20 30 ACEDRN O=C(COC1CCCCC1)NO 148679101 697655399 /nfs/dbraw/zinc/65/53/99/697655399.db2.gz WVGTWUMGEMFLCM-UHFFFAOYSA-N 0 0 173.212 0.841 20 30 ACEDRN C#CCN(CC)C(=O)COC(C)C 157546894 697657744 /nfs/dbraw/zinc/65/77/44/697657744.db2.gz NIOCAXPJWRBAAE-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN CC(C)OCC(=O)NCCC#N 157544631 697657940 /nfs/dbraw/zinc/65/79/40/697657940.db2.gz RTKFSPQFOOCOEA-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN C#CC(C)(C)NC(=O)COC(C)C 157566676 697658151 /nfs/dbraw/zinc/65/81/51/697658151.db2.gz RMLGEBIESADLBP-UHFFFAOYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CC(=O)NCCOCC(=C)C 159774342 697659520 /nfs/dbraw/zinc/65/95/20/697659520.db2.gz TXNQKBKIBOPIRP-UHFFFAOYSA-N 0 0 167.208 0.329 20 30 ACEDRN O=C(NO)c1cncc(F)c1 160135339 697659602 /nfs/dbraw/zinc/65/96/02/697659602.db2.gz QNXNKBDCYNSXEC-UHFFFAOYSA-N 0 0 156.116 0.340 20 30 ACEDRN CCc1nn(C)cc1CNCCC#N 160232505 697660471 /nfs/dbraw/zinc/66/04/71/697660471.db2.gz TZSKQPQMCJCDQF-UHFFFAOYSA-N 0 0 192.266 0.986 20 30 ACEDRN CC#CCNC(=O)c1ccnc(F)c1 160629927 697661062 /nfs/dbraw/zinc/66/10/62/697661062.db2.gz PJXXCLIVGIKXGZ-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN C#CCCCN1C(=O)NC(C)(C)C1=O 160986630 697662738 /nfs/dbraw/zinc/66/27/38/697662738.db2.gz FYEAOKQARALXMO-UHFFFAOYSA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCCCN(C)CC(=O)OC 161079776 697663911 /nfs/dbraw/zinc/66/39/11/697663911.db2.gz SDGIYTLZCPEXEV-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C[C@H](C#N)C(=O)NC1(CO)CCC1 161098243 697664828 /nfs/dbraw/zinc/66/48/28/697664828.db2.gz KXTFMYSKVRNXEV-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1(CO)CCC1 161098130 697664960 /nfs/dbraw/zinc/66/49/60/697664960.db2.gz KXTFMYSKVRNXEV-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN Cc1cc(C(=O)NO)co1 161494586 697666948 /nfs/dbraw/zinc/66/69/48/697666948.db2.gz PGTJOEUUURILTM-UHFFFAOYSA-N 0 0 141.126 0.707 20 30 ACEDRN C#CCN(C)CC(=O)NCC(C)C 163086940 697668490 /nfs/dbraw/zinc/66/84/90/697668490.db2.gz XIUYEXCIQCNHBK-UHFFFAOYSA-N 0 0 182.267 0.324 20 30 ACEDRN C#CCNC(=O)CC[C@@H](C)OC 164079446 697669395 /nfs/dbraw/zinc/66/93/95/697669395.db2.gz LOQFKSJNNXENLN-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCCn1ncc(N(C)C)cc1=O 165580195 697670768 /nfs/dbraw/zinc/67/07/68/697670768.db2.gz NVRRANHUCQIBRH-UHFFFAOYSA-N 0 0 191.234 0.333 20 30 ACEDRN CN(CCC#N)c1cc(=O)[nH]cn1 165663861 697670859 /nfs/dbraw/zinc/67/08/59/697670859.db2.gz LSVBRAKFMLTQRI-UHFFFAOYSA-N 0 0 178.195 0.120 20 30 ACEDRN C=C[C@@H](C)Nc1cc(=O)[nH]cn1 165928097 697671109 /nfs/dbraw/zinc/67/11/09/697671109.db2.gz FMOHPTUXTFLWNH-ZCFIWIBFSA-N 0 0 165.196 0.756 20 30 ACEDRN C[C@@H](C#N)CN(C)c1cc(=O)[nH]cn1 165664266 697671204 /nfs/dbraw/zinc/67/12/04/697671204.db2.gz VXFGTGQWAGMHLJ-ZETCQYMHSA-N 0 0 192.222 0.366 20 30 ACEDRN C[C@H](C#N)CN(C)c1cc(=O)[nH]cn1 165664146 697671275 /nfs/dbraw/zinc/67/12/75/697671275.db2.gz VXFGTGQWAGMHLJ-SSDOTTSWSA-N 0 0 192.222 0.366 20 30 ACEDRN CO[C@H](C)CCC(=O)NCCC#N 166743508 697673171 /nfs/dbraw/zinc/67/31/71/697673171.db2.gz OHFCBKOROJVQMY-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@@H](C)CCC(=O)NO 166755789 697673200 /nfs/dbraw/zinc/67/32/00/697673200.db2.gz OSSACNXXZLVWSG-YFKPBYRVSA-N 0 0 147.174 0.307 20 30 ACEDRN CO[C@H](C)CCC(=O)NO 166755857 697673231 /nfs/dbraw/zinc/67/32/31/697673231.db2.gz OSSACNXXZLVWSG-RXMQYKEDSA-N 0 0 147.174 0.307 20 30 ACEDRN CO[C@@H](C)CCC(=O)NCCC#N 166743389 697673563 /nfs/dbraw/zinc/67/35/63/697673563.db2.gz OHFCBKOROJVQMY-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN C#C[C@H](C)NCc1ccc(CO)o1 166482384 697673576 /nfs/dbraw/zinc/67/35/76/697673576.db2.gz JJFZVJXBVAICDT-QMMMGPOBSA-N 0 0 179.219 0.883 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C#N)CC 166844040 697673784 /nfs/dbraw/zinc/67/37/84/697673784.db2.gz QFQMXOSLWWSSJI-JGVFFNPUSA-N 0 0 164.208 0.674 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C#N)CC 166843937 697673897 /nfs/dbraw/zinc/67/38/97/697673897.db2.gz QFQMXOSLWWSSJI-YUMQZZPRSA-N 0 0 164.208 0.674 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C#N)CC 166844156 697673918 /nfs/dbraw/zinc/67/39/18/697673918.db2.gz QFQMXOSLWWSSJI-SFYZADRCSA-N 0 0 164.208 0.674 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cncc(O)c1 166860892 697673954 /nfs/dbraw/zinc/67/39/54/697673954.db2.gz OZTUCBPETJEHGG-ZETCQYMHSA-N 0 0 190.202 0.539 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCC(C)=O 166838965 697673987 /nfs/dbraw/zinc/67/39/87/697673987.db2.gz ULKIVTVXKRMVFA-SSDOTTSWSA-N 0 0 167.208 0.494 20 30 ACEDRN C#CC(=O)N(C)[C@@H]1CCCC[C@H]1O 166789629 697674146 /nfs/dbraw/zinc/67/41/46/697674146.db2.gz NRALBNKMLAOZOY-RKDXNWHRSA-N 0 0 181.235 0.382 20 30 ACEDRN C#C[C@H](C)NC(=O)CCC(C)=O 166838840 697674207 /nfs/dbraw/zinc/67/42/07/697674207.db2.gz ULKIVTVXKRMVFA-ZETCQYMHSA-N 0 0 167.208 0.494 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C#N)CC 166844260 697674219 /nfs/dbraw/zinc/67/42/19/697674219.db2.gz QFQMXOSLWWSSJI-HTQZYQBOSA-N 0 0 164.208 0.674 20 30 ACEDRN C#CCN(C)C(=O)CC[C@H](C)OC 166809171 697674274 /nfs/dbraw/zinc/67/42/74/697674274.db2.gz KWUWKFKWLSXBLA-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCN(C)C(=O)CC[C@@H](C)OC 166809284 697674285 /nfs/dbraw/zinc/67/42/85/697674285.db2.gz KWUWKFKWLSXBLA-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)C1CC1 167045831 697675558 /nfs/dbraw/zinc/67/55/58/697675558.db2.gz QDLQXPGFFSXODA-ZCFIWIBFSA-N 0 0 173.237 0.090 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)CCCC 167049621 697675595 /nfs/dbraw/zinc/67/55/95/697675595.db2.gz QQVDSWCGOGFNDI-QMMMGPOBSA-N 0 0 189.280 0.728 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)CCCC 167049726 697675631 /nfs/dbraw/zinc/67/56/31/697675631.db2.gz QQVDSWCGOGFNDI-MRVPVSSYSA-N 0 0 189.280 0.728 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)CC(C)C 167052083 697675705 /nfs/dbraw/zinc/67/57/05/697675705.db2.gz JVEABLZZXSDMOG-QMMMGPOBSA-N 0 0 189.280 0.584 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)CC(C)C 167052205 697675718 /nfs/dbraw/zinc/67/57/18/697675718.db2.gz JVEABLZZXSDMOG-MRVPVSSYSA-N 0 0 189.280 0.584 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc[nH]c1=O 167028003 697675732 /nfs/dbraw/zinc/67/57/32/697675732.db2.gz CDKKNVJOUMHYOB-ZETCQYMHSA-N 0 0 190.202 0.539 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C[C@@H](C)OC 167311246 697676150 /nfs/dbraw/zinc/67/61/50/697676150.db2.gz JAOVLTDURZHUKS-MRVPVSSYSA-N 0 0 187.239 0.594 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCCO 167182049 697676193 /nfs/dbraw/zinc/67/61/93/697676193.db2.gz PRPYPBLQTUXPAS-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCCO 167182154 697676399 /nfs/dbraw/zinc/67/63/99/697676399.db2.gz PRPYPBLQTUXPAS-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C=CCCNC(=O)c1cnsn1 168936507 697677075 /nfs/dbraw/zinc/67/70/75/697677075.db2.gz QNOXTUHBDUAMGO-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN C=CCCNC(=O)c1noc(C)n1 168922192 697677166 /nfs/dbraw/zinc/67/71/66/697677166.db2.gz UTVKCYRPINDTRK-UHFFFAOYSA-N 0 0 181.195 0.684 20 30 ACEDRN C=C(C)CCN1CCOC[C@H]1C(=O)[O-] 169077037 697677857 /nfs/dbraw/zinc/67/78/57/697677857.db2.gz FHKFFYGRWSTOSL-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=C(C)CCN1CCOC[C@@H]1C(=O)[O-] 169076936 697678200 /nfs/dbraw/zinc/67/82/00/697678200.db2.gz FHKFFYGRWSTOSL-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN COC(=O)N(CCC#N)CCC#N 201105764 697681606 /nfs/dbraw/zinc/68/16/06/697681606.db2.gz KAMUOXJSDGPRIE-UHFFFAOYSA-N 0 0 181.195 0.882 20 30 ACEDRN N/C(=N\O)C1CSC1 211673863 697682916 /nfs/dbraw/zinc/68/29/16/697682916.db2.gz NRZIGARTSSQLMF-UHFFFAOYSA-N 0 0 132.188 0.096 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCCC(=O)N1 216339222 697684327 /nfs/dbraw/zinc/68/43/27/697684327.db2.gz FJCUEVPFRXTFCE-MRVPVSSYSA-N 0 0 195.218 0.222 20 30 ACEDRN CCN(CC)C(=O)CCC(=O)NO 216373263 697684379 /nfs/dbraw/zinc/68/43/79/697684379.db2.gz RFCNXIQPEGQXPZ-UHFFFAOYSA-N 0 0 188.227 0.140 20 30 ACEDRN C#CCSCCNC(=O)NCC 219248589 697685486 /nfs/dbraw/zinc/68/54/86/697685486.db2.gz SSAYJKGZOZIHQI-UHFFFAOYSA-N 0 0 186.280 0.672 20 30 ACEDRN C#CCSCCNC(=O)NC1CC1 219247030 697685509 /nfs/dbraw/zinc/68/55/09/697685509.db2.gz FGJWEVDPVYCIDU-UHFFFAOYSA-N 0 0 198.291 0.814 20 30 ACEDRN C=CCNC(=O)c1cc[n+]([O-])cc1 222203674 697686394 /nfs/dbraw/zinc/68/63/94/697686394.db2.gz JDJBXJRQPXZRQJ-UHFFFAOYSA-N 0 0 178.191 0.236 20 30 ACEDRN C#CC(=O)NCC(C)(C)CCCO 221774909 697686675 /nfs/dbraw/zinc/68/66/75/697686675.db2.gz SRTNFPXBTRNJIP-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN C=C(Cl)CN1C(=O)CCC1=O 224024535 697687954 /nfs/dbraw/zinc/68/79/54/697687954.db2.gz GMFVYBLRBRRSAK-UHFFFAOYSA-N 0 0 173.599 0.888 20 30 ACEDRN N#Cc1ncn(CCCCCCO)n1 225301231 697689762 /nfs/dbraw/zinc/68/97/62/697689762.db2.gz VWQFMEFBQVQQDI-UHFFFAOYSA-N 0 0 194.238 0.702 20 30 ACEDRN C#CCNC(=O)c1cnn2ccccc12 225826363 697691655 /nfs/dbraw/zinc/69/16/55/697691655.db2.gz RERAYSRLOGGEGE-UHFFFAOYSA-N 0 0 199.213 0.697 20 30 ACEDRN C#CCCCCN1C(=O)CNC1=O 226052860 697692303 /nfs/dbraw/zinc/69/23/03/697692303.db2.gz IASQLVXMDRLTIY-UHFFFAOYSA-N 0 0 180.207 0.342 20 30 ACEDRN C#CCCCNC(=O)C(F)F 226404176 697692734 /nfs/dbraw/zinc/69/27/34/697692734.db2.gz ILTRGEGALVFPFD-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN Cn1cnc(C(=O)NCCC#N)c1 226406476 697692802 /nfs/dbraw/zinc/69/28/02/697692802.db2.gz SVVVYUPXIHWKIE-UHFFFAOYSA-N 0 0 178.195 0.064 20 30 ACEDRN C#CC(C)(C)NC(=O)COCCOC 226913159 697694768 /nfs/dbraw/zinc/69/47/68/697694768.db2.gz HQQZHDGZHJNUGR-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN CN(CC#N)CCCCCCO 226837762 697694949 /nfs/dbraw/zinc/69/49/49/697694949.db2.gz YZQNSUGNEOSIHE-UHFFFAOYSA-N 0 0 170.256 0.994 20 30 ACEDRN C#CC(C)(C)NC(=O)c1ccn(C)n1 226958289 697695099 /nfs/dbraw/zinc/69/50/99/697695099.db2.gz ICOBMPTZQUSUSZ-UHFFFAOYSA-N 0 0 191.234 0.562 20 30 ACEDRN Cc1nn(C)cc1C(=O)NCCC#N 227419556 697696708 /nfs/dbraw/zinc/69/67/08/697696708.db2.gz LUTDFAGRQCDUJY-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN C#CCN(C)C(=O)c1cn(C)nc1C 227433665 697696732 /nfs/dbraw/zinc/69/67/32/697696732.db2.gz PSQLPHUGEVVREJ-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN CC#CC(=O)NC[C@H](CCC)CCO 227457560 697696799 /nfs/dbraw/zinc/69/67/99/697696799.db2.gz OWHUTRHXFVRXSN-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN CC[C@@H](O)CN1CCC[C@@H](C#N)C1 227577534 697697590 /nfs/dbraw/zinc/69/75/90/697697590.db2.gz NVFMYSOCEHFGLD-VHSXEESVSA-N 0 0 182.267 0.993 20 30 ACEDRN C#CCCCCNC(=O)c1nnc[nH]1 227608796 697697404 /nfs/dbraw/zinc/69/74/04/697697404.db2.gz XZTZCMHEODEIEZ-UHFFFAOYSA-N 0 0 192.222 0.338 20 30 ACEDRN COC[C@@H](O)CN1CCC[C@@H](C#N)C1 227577182 697697412 /nfs/dbraw/zinc/69/74/12/697697412.db2.gz BALUWLGSMWLKGA-UWVGGRQHSA-N 0 0 198.266 0.229 20 30 ACEDRN COC[C@H](O)CN1CCC[C@@H](C#N)C1 227577187 697697541 /nfs/dbraw/zinc/69/75/41/697697541.db2.gz BALUWLGSMWLKGA-VHSXEESVSA-N 0 0 198.266 0.229 20 30 ACEDRN CC[C@H](O)CN1CCC[C@@H](C#N)C1 227577537 697697563 /nfs/dbraw/zinc/69/75/63/697697563.db2.gz NVFMYSOCEHFGLD-UWVGGRQHSA-N 0 0 182.267 0.993 20 30 ACEDRN CC#CC(=O)NCC(C)(C)CCO 227879099 697697957 /nfs/dbraw/zinc/69/79/57/697697957.db2.gz QHVYUQNAKVUISE-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCC[C@@H](O)C1 227881351 697698284 /nfs/dbraw/zinc/69/82/84/697698284.db2.gz PFQJXBGAUYJAIO-NXEZZACHSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCCCNC(=O)N[C@@H]1CCOC1 228737780 697699547 /nfs/dbraw/zinc/69/95/47/697699547.db2.gz MIYJVROJNSDBGZ-SECBINFHSA-N 0 0 196.250 0.488 20 30 ACEDRN C#CCCCNC(=O)N[C@H]1CCOC1 228737790 697699656 /nfs/dbraw/zinc/69/96/56/697699656.db2.gz MIYJVROJNSDBGZ-VIFPVBQESA-N 0 0 196.250 0.488 20 30 ACEDRN C#CC(=O)NC[C@@H](O)c1ccsc1 229330909 697701157 /nfs/dbraw/zinc/70/11/57/697701157.db2.gz VTTONWOLYVNNMQ-MRVPVSSYSA-N 0 0 195.243 0.531 20 30 ACEDRN C#CC(=O)NC[C@H](O)c1ccsc1 229330920 697701237 /nfs/dbraw/zinc/70/12/37/697701237.db2.gz VTTONWOLYVNNMQ-QMMMGPOBSA-N 0 0 195.243 0.531 20 30 ACEDRN C#CCCCCNC(=O)C#C 229329510 697701348 /nfs/dbraw/zinc/70/13/48/697701348.db2.gz YSVYCWRJKNQEIZ-UHFFFAOYSA-N 0 0 149.193 0.539 20 30 ACEDRN C#CCCCCNC(=O)c1cn[nH]c1 229745085 697701728 /nfs/dbraw/zinc/70/17/28/697701728.db2.gz URCKFWVTMHRMOL-UHFFFAOYSA-N 0 0 191.234 0.943 20 30 ACEDRN C#CCCCCNC(=O)c1cn[nH]n1 229745110 697701740 /nfs/dbraw/zinc/70/17/40/697701740.db2.gz NFFUZNUCIPPETP-UHFFFAOYSA-N 0 0 192.222 0.338 20 30 ACEDRN C#CCCCCNC(=O)CNC(C)=O 229744906 697701743 /nfs/dbraw/zinc/70/17/43/697701743.db2.gz YBZLMPNABUGYDY-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C#CC(=O)NCCC[C@@H](C)CO 230272108 697703121 /nfs/dbraw/zinc/70/31/21/697703121.db2.gz OPFGEVHLODPYLF-MRVPVSSYSA-N 0 0 169.224 0.144 20 30 ACEDRN C#CCCCNC(=O)c1ccon1 231571218 697703632 /nfs/dbraw/zinc/70/36/32/697703632.db2.gz JHHZAEJSWOUPMG-UHFFFAOYSA-N 0 0 178.191 0.818 20 30 ACEDRN C#CCCCNC(=O)COC 231575838 697703634 /nfs/dbraw/zinc/70/36/34/697703634.db2.gz SNPYQEDTJDYXTK-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C#CCCCNC(=O)COCCC 231572943 697703638 /nfs/dbraw/zinc/70/36/38/697703638.db2.gz LOBLJVKKVXCKFC-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C#CCCCNC(=O)CCCOC 231571106 697703652 /nfs/dbraw/zinc/70/36/52/697703652.db2.gz QFMAMFHTEFIGDY-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C#CCCCNC(=O)CCOC 231572258 697703670 /nfs/dbraw/zinc/70/36/70/697703670.db2.gz IJQQFFBTOFXFNI-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#CCCCNC(=O)COCCOC 231576604 697703694 /nfs/dbraw/zinc/70/36/94/697703694.db2.gz VEJXISSRNBHKGH-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCCCNC(=O)C1=COCCO1 231573772 697703698 /nfs/dbraw/zinc/70/36/98/697703698.db2.gz XFRQGSYZKIYVIJ-UHFFFAOYSA-N 0 0 195.218 0.404 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)OC 231571252 697703709 /nfs/dbraw/zinc/70/37/09/697703709.db2.gz ZKBZHEIACRPHQL-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCCCNC(=O)c1csnn1 231572153 697703724 /nfs/dbraw/zinc/70/37/24/697703724.db2.gz NCBUGNOREOURPD-UHFFFAOYSA-N 0 0 195.247 0.681 20 30 ACEDRN C#CCCCNC(=O)c1ccn[nH]1 231573408 697703756 /nfs/dbraw/zinc/70/37/56/697703756.db2.gz DDTOOWRXBXBKJS-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCOC1 231573545 697703760 /nfs/dbraw/zinc/70/37/60/697703760.db2.gz CHBCWPWQBQJFLC-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN C#CCCCNC(=O)Cn1cccn1 231576000 697703797 /nfs/dbraw/zinc/70/37/97/697703797.db2.gz BMQIHVXGYJAJAE-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN C#CCCCNC(=O)c1ccnn1C 231572975 697703809 /nfs/dbraw/zinc/70/38/09/697703809.db2.gz YJSNAGQURMJKMG-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN C#CCCCNC(=O)c1cn[nH]c1 231573476 697703818 /nfs/dbraw/zinc/70/38/18/697703818.db2.gz SFENBTOHNZBWHE-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN C#CCCCNC(=O)C1CC1 231574419 697703831 /nfs/dbraw/zinc/70/38/31/697703831.db2.gz LGIIBWBLHIGLRU-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)OC 231571271 697703836 /nfs/dbraw/zinc/70/38/36/697703836.db2.gz ZKBZHEIACRPHQL-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCCOC1 231576519 697703845 /nfs/dbraw/zinc/70/38/45/697703845.db2.gz CORMBJAPUZGVFA-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCNC(=O)C1CCOCC1 231575384 697703883 /nfs/dbraw/zinc/70/38/83/697703883.db2.gz RYUUTOKDQBHOMR-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCNC(=O)[C@@H]1CCOC1 231573532 697703892 /nfs/dbraw/zinc/70/38/92/697703892.db2.gz CHBCWPWQBQJFLC-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN C#CCCCNC(=O)[C@H]1CCCOC1 231576534 697703852 /nfs/dbraw/zinc/70/38/52/697703852.db2.gz CORMBJAPUZGVFA-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCNC(=O)c1ccn(C)n1 231576492 697703861 /nfs/dbraw/zinc/70/38/61/697703861.db2.gz MWWPTKIVQAPRNA-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN C#CCCCNC(=O)CCOCC 231573628 697703869 /nfs/dbraw/zinc/70/38/69/697703869.db2.gz WLBRTDZVFJZFQD-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C#CCCCNC(=O)c1cnn(C)c1 231577051 697704549 /nfs/dbraw/zinc/70/45/49/697704549.db2.gz BQGNWZINCRPOOF-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN C#CCCCNC(=O)c1c[nH]nc1C 231577236 697704672 /nfs/dbraw/zinc/70/46/72/697704672.db2.gz OHXCFNFKIXJHCL-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)C#N 231678511 697705091 /nfs/dbraw/zinc/70/50/91/697705091.db2.gz NUNPLWJJQVDGJU-MRVPVSSYSA-N 0 0 164.208 0.676 20 30 ACEDRN CC[C@@](C)(OC)C(=O)NCCC#N 233983854 697705876 /nfs/dbraw/zinc/70/58/76/697705876.db2.gz XJCCPWRQJBPACM-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN C#C[C@H](CC)NC(=O)COCC 233983922 697706025 /nfs/dbraw/zinc/70/60/25/697706025.db2.gz RBWYIMUXKANKHB-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](C)OC 234042469 697706042 /nfs/dbraw/zinc/70/60/42/697706042.db2.gz VLHVPXBYHIYVTA-JGVFFNPUSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CCN(C)C(=O)[C@](C)(CC)OC 234091449 697706101 /nfs/dbraw/zinc/70/61/01/697706101.db2.gz KTNOPWOMSSHANH-JTQLQIEISA-N 0 0 183.251 0.893 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COCC 233986030 697706209 /nfs/dbraw/zinc/70/62/09/697706209.db2.gz RBWYIMUXKANKHB-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(CC)OC 233993421 697706213 /nfs/dbraw/zinc/70/62/13/697706213.db2.gz AWGLVAAORYBRFV-PSASIEDQSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](C)OC 234032268 697706231 /nfs/dbraw/zinc/70/62/31/697706231.db2.gz VLHVPXBYHIYVTA-HTQZYQBOSA-N 0 0 169.224 0.549 20 30 ACEDRN C#C[C@H](CC)NC(=O)Cn1cccn1 234044542 697706294 /nfs/dbraw/zinc/70/62/94/697706294.db2.gz HEHGNBVCPIBUAL-SECBINFHSA-N 0 0 191.234 0.411 20 30 ACEDRN COC1(CC(=O)NCCC#N)CCC1 234584664 697706945 /nfs/dbraw/zinc/70/69/45/697706945.db2.gz RIKOBUOUHIHHFU-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN Cc1cc(C(=O)NO)ccn1 235763190 697707343 /nfs/dbraw/zinc/70/73/43/697707343.db2.gz MHPRRIZYXMFNCW-UHFFFAOYSA-N 0 0 152.153 0.509 20 30 ACEDRN O=C[C@@]12CC[C@@H](CC1=O)C2 238656337 697708786 /nfs/dbraw/zinc/70/87/86/697708786.db2.gz UPGMEPSLYIXOJV-XPUUQOCRSA-N 0 0 138.166 0.945 20 30 ACEDRN C#CCNC(=O)Cc1ccco1 238587051 697708833 /nfs/dbraw/zinc/70/88/33/697708833.db2.gz WJJDYQLTDKTCEV-UHFFFAOYSA-N 0 0 163.176 0.572 20 30 ACEDRN N#CCCNC(=O)Nc1ncccn1 240707114 697709267 /nfs/dbraw/zinc/70/92/67/697709267.db2.gz ALNQJOZWURMJIE-UHFFFAOYSA-N 0 0 191.194 0.512 20 30 ACEDRN N#CCCNC(=O)NCCCCCO 240622352 697709317 /nfs/dbraw/zinc/70/93/17/697709317.db2.gz ACKVIENOCRIJSJ-UHFFFAOYSA-N 0 0 199.254 0.362 20 30 ACEDRN N#CCCNC(=O)OC1CCOCC1 243113961 697709520 /nfs/dbraw/zinc/70/95/20/697709520.db2.gz JGEKUGFWTMZLRM-UHFFFAOYSA-N 0 0 198.222 0.805 20 30 ACEDRN N#CCCNC(=O)NCc1ccco1 243152809 697709688 /nfs/dbraw/zinc/70/96/88/697709688.db2.gz JOLVYZPVWQLXCP-UHFFFAOYSA-N 0 0 193.206 0.992 20 30 ACEDRN C=CCNC(=S)NC(C)(C)CO 242913652 697709720 /nfs/dbraw/zinc/70/97/20/697709720.db2.gz GUQYGRMVMPMTFZ-UHFFFAOYSA-N 0 0 188.296 0.407 20 30 ACEDRN N#CCCNC(=O)Nc1cccnn1 242976740 697709795 /nfs/dbraw/zinc/70/97/95/697709795.db2.gz HQFDYSAPZNLMKB-UHFFFAOYSA-N 0 0 191.194 0.512 20 30 ACEDRN C=CCNC(=S)N[C@@H](CC)CO 244015421 697710148 /nfs/dbraw/zinc/71/01/48/697710148.db2.gz SNHGVFUKAKMLQV-ZETCQYMHSA-N 0 0 188.296 0.407 20 30 ACEDRN C=CCNC(=S)N[C@H](CC)CO 244015420 697710181 /nfs/dbraw/zinc/71/01/81/697710181.db2.gz SNHGVFUKAKMLQV-SSDOTTSWSA-N 0 0 188.296 0.407 20 30 ACEDRN CCc1cc(C(=O)N(C)CC#N)no1 260013802 697717658 /nfs/dbraw/zinc/71/76/58/697717658.db2.gz NZQAGWFFOCKFRB-UHFFFAOYSA-N 0 0 193.206 0.833 20 30 ACEDRN N#CCCNC(=O)C[C@H]1CCCOC1 259957778 697717684 /nfs/dbraw/zinc/71/76/84/697717684.db2.gz LLWCIIQTURLQEW-SECBINFHSA-N 0 0 196.250 0.833 20 30 ACEDRN CCc1cc(C(=O)N[C@@H](C)C#N)no1 260103581 697717694 /nfs/dbraw/zinc/71/76/94/697717694.db2.gz QXPICFSLLTZZEK-LURJTMIESA-N 0 0 193.206 0.879 20 30 ACEDRN N#CCCNC(=O)C[C@@H]1CCCOC1 259957780 697718058 /nfs/dbraw/zinc/71/80/58/697718058.db2.gz LLWCIIQTURLQEW-VIFPVBQESA-N 0 0 196.250 0.833 20 30 ACEDRN C[C@H]1CN(C)C(=O)CN1CCC#N 261040490 697718309 /nfs/dbraw/zinc/71/83/09/697718309.db2.gz HRODZTSAOMENAE-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@@H]1CN(C)C(=O)CN1CCC#N 261040489 697718554 /nfs/dbraw/zinc/71/85/54/697718554.db2.gz HRODZTSAOMENAE-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN CC(C)C(=O)N1CC[C@@H](NCC#N)C1 260156246 697718616 /nfs/dbraw/zinc/71/86/16/697718616.db2.gz PMZXSJUCBYYOFQ-SECBINFHSA-N 0 0 195.266 0.356 20 30 ACEDRN Cc1coc(C(=O)NCC#N)c1 260176920 697718688 /nfs/dbraw/zinc/71/86/88/697718688.db2.gz UMQDTABRERDWNA-UHFFFAOYSA-N 0 0 164.164 0.841 20 30 ACEDRN N#CCN1CCC[C@H](F)C1 261331895 697719006 /nfs/dbraw/zinc/71/90/06/697719006.db2.gz VQMAEPNNNZBXCS-ZETCQYMHSA-N 0 0 142.177 0.944 20 30 ACEDRN C#C[C@H](NC(=O)COCC)C(C)C 300944839 697721257 /nfs/dbraw/zinc/72/12/57/697721257.db2.gz PBFCNXHABIVPLN-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN CONC(=O)c1ccc(C#N)s1 306148918 697721763 /nfs/dbraw/zinc/72/17/63/697721763.db2.gz CSBCKECEQFYIDR-UHFFFAOYSA-N 0 0 182.204 0.911 20 30 ACEDRN CC=C(C)C(O)=C(C#N)C(=O)NC 306149319 697721808 /nfs/dbraw/zinc/72/18/08/697721808.db2.gz BVLJCXLWMWGQKD-KNIZRNDPSA-N 0 0 180.207 0.407 20 30 ACEDRN CC=C(C)C(O)=C(C#N)C(=O)NC 306149327 697721810 /nfs/dbraw/zinc/72/18/10/697721810.db2.gz BVLJCXLWMWGQKD-PTYLAXBQSA-N 0 0 180.207 0.407 20 30 ACEDRN O=C(NO)c1nc2cccnc2s1 306149263 697721834 /nfs/dbraw/zinc/72/18/34/697721834.db2.gz AFFOFRXPZPUMSY-UHFFFAOYSA-N 0 0 195.203 0.810 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cnn(C)c1 306161273 697722550 /nfs/dbraw/zinc/72/25/50/697722550.db2.gz PZSOXPLXVWIROI-LURJTMIESA-N 0 0 179.179 0.489 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cnn(C)c1 306161278 697722594 /nfs/dbraw/zinc/72/25/94/697722594.db2.gz PZSOXPLXVWIROI-ZCFIWIBFSA-N 0 0 179.179 0.489 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC[C@@H]1CCO 306187036 697723023 /nfs/dbraw/zinc/72/30/23/697723023.db2.gz NPAYQRMKKGNBNE-RKDXNWHRSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)N[C@H]1CCC[C@H]1CCO 306187035 697723080 /nfs/dbraw/zinc/72/30/80/697723080.db2.gz NPAYQRMKKGNBNE-IUCAKERBSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCN1CCC(F)(F)[C@H](CO)C1 306203829 697723117 /nfs/dbraw/zinc/72/31/17/697723117.db2.gz STZNKGSKJNDLKG-QMMMGPOBSA-N 0 0 189.205 0.569 20 30 ACEDRN C#CCN1C[C@H](C)[S@@](=O)[C@@H](CC)C1 306263898 697723810 /nfs/dbraw/zinc/72/38/10/697723810.db2.gz ZHERWXTZCXEGLU-OUJBWJOFSA-N 0 0 199.319 0.851 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1(C)COC1 306275343 697723881 /nfs/dbraw/zinc/72/38/81/697723881.db2.gz CSAHUPVCCOAFKV-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN1C[C@H](C)[S@](=O)[C@@H](CC)C1 306263896 697723892 /nfs/dbraw/zinc/72/38/92/697723892.db2.gz ZHERWXTZCXEGLU-KWBADKCTSA-N 0 0 199.319 0.851 20 30 ACEDRN N#Cc1cc(N[C@@H]2CC[C@H]2O)ncn1 306282524 697724129 /nfs/dbraw/zinc/72/41/29/697724129.db2.gz ZHXYWPACASPCDF-HTQZYQBOSA-N 0 0 190.206 0.283 20 30 ACEDRN C#CCONC(=O)[C@H]1C[C@@H]1C 306314415 697724569 /nfs/dbraw/zinc/72/45/69/697724569.db2.gz PSUDMHZPTTXYAI-BQBZGAKWSA-N 0 0 153.181 0.323 20 30 ACEDRN O=C(NO)C1CCSCC1 306334343 697724979 /nfs/dbraw/zinc/72/49/79/697724979.db2.gz FQSLIZFTGHMCBA-UHFFFAOYSA-N 0 0 161.226 0.635 20 30 ACEDRN Nc1ccc(C(=O)NO)cc1[N+](=O)[O-] 306340030 697725527 /nfs/dbraw/zinc/72/55/27/697725527.db2.gz KANJGUGXMYGCMN-UHFFFAOYSA-N 0 0 197.150 0.296 20 30 ACEDRN Cc1ccc(C(=O)NO)nc1 306371716 697726308 /nfs/dbraw/zinc/72/63/08/697726308.db2.gz HMAIAMJQYJIWIF-UHFFFAOYSA-N 0 0 152.153 0.509 20 30 ACEDRN C[C@H]1NC(=S)N(CCCC#N)C1=O 306361511 697726412 /nfs/dbraw/zinc/72/64/12/697726412.db2.gz PNJRQJBGKGVJKW-ZCFIWIBFSA-N 0 0 197.263 0.395 20 30 ACEDRN C[C@@H]1NC(=S)N(CCCC#N)C1=O 306361510 697726438 /nfs/dbraw/zinc/72/64/38/697726438.db2.gz PNJRQJBGKGVJKW-LURJTMIESA-N 0 0 197.263 0.395 20 30 ACEDRN O=C(NO)c1cc2c(s1)CCOC2 306358191 697726459 /nfs/dbraw/zinc/72/64/59/697726459.db2.gz XXLTUUOHKXMXGJ-UHFFFAOYSA-N 0 0 199.231 0.940 20 30 ACEDRN O=C(NO)[C@@H]1C[C@H]1c1cccnc1 306393963 697726745 /nfs/dbraw/zinc/72/67/45/697726745.db2.gz IBHLYGWXBIAMJP-JGVFFNPUSA-N 0 0 178.191 0.691 20 30 ACEDRN C[C@@H](Oc1cccnc1)C(=O)NO 306418667 697727049 /nfs/dbraw/zinc/72/70/49/697727049.db2.gz VLLKZYKBYDBYQS-ZCFIWIBFSA-N 0 0 182.179 0.354 20 30 ACEDRN O=C(NO)c1csc([N+](=O)[O-])c1 306420444 697727059 /nfs/dbraw/zinc/72/70/59/697727059.db2.gz ZMBOAGAESBXCBO-UHFFFAOYSA-N 0 0 188.164 0.775 20 30 ACEDRN C#CCNC(=S)NC[C@H]1CCCO1 306418352 697727067 /nfs/dbraw/zinc/72/70/67/697727067.db2.gz VBEFODISFVXCNQ-MRVPVSSYSA-N 0 0 198.291 0.263 20 30 ACEDRN Cn1nc(C(=O)NO)cc1C1CC1 306444309 697727426 /nfs/dbraw/zinc/72/74/26/697727426.db2.gz OLWRWPJJIIPLKU-UHFFFAOYSA-N 0 0 181.195 0.417 20 30 ACEDRN CC(C)n1nccc1C(=O)NO 306452403 697727801 /nfs/dbraw/zinc/72/78/01/697727801.db2.gz VOCGQTAPKBYWGC-UHFFFAOYSA-N 0 0 169.184 0.583 20 30 ACEDRN COC1CCC(C(=O)NO)CC1 306452150 697727842 /nfs/dbraw/zinc/72/78/42/697727842.db2.gz MKXLJJKNTHUSAT-UHFFFAOYSA-N 0 0 173.212 0.697 20 30 ACEDRN COC[C@@H](C#N)OC(C)=O 306477259 697728423 /nfs/dbraw/zinc/72/84/23/697728423.db2.gz ZGMFLJKKVXHADJ-ZCFIWIBFSA-N 0 0 143.142 0.088 20 30 ACEDRN Cc1ncc(C(=O)NO)c(C)n1 306491389 697728850 /nfs/dbraw/zinc/72/88/50/697728850.db2.gz LYIXCLHYAVNZOC-UHFFFAOYSA-N 0 0 167.168 0.212 20 30 ACEDRN Cc1nnc(SCCC#N)n1N 306491787 697728902 /nfs/dbraw/zinc/72/89/02/697728902.db2.gz MIGYQZWVLWUBDX-UHFFFAOYSA-N 0 0 183.240 0.306 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](O)C(C)C 306490961 697728912 /nfs/dbraw/zinc/72/89/12/697728912.db2.gz NDMJJGJLCDAJCQ-HTQZYQBOSA-N 0 0 169.224 0.141 20 30 ACEDRN Cc1nc(C(=O)NO)co1 306490341 697728914 /nfs/dbraw/zinc/72/89/14/697728914.db2.gz MZBJHFFHAZCQPB-UHFFFAOYSA-N 0 0 142.114 0.102 20 30 ACEDRN Cc1nc(C(=O)OCC#N)c(C)o1 306488245 697728941 /nfs/dbraw/zinc/72/89/41/697728941.db2.gz JWOKVIVZIKMCKV-UHFFFAOYSA-N 0 0 180.163 0.972 20 30 ACEDRN CC#CC(=O)N1CCC[C@]1(C)CO 306489878 697728943 /nfs/dbraw/zinc/72/89/43/697728943.db2.gz LZWAHLMNNDCTQF-SNVBAGLBSA-N 0 0 181.235 0.383 20 30 ACEDRN C[C@H](CC#N)N(C)CC1OCCO1 306495572 697729323 /nfs/dbraw/zinc/72/93/23/697729323.db2.gz CAWNUELMQDYBMI-MRVPVSSYSA-N 0 0 184.239 0.593 20 30 ACEDRN C[C@@H](CC#N)N(C)CC1OCCO1 306495573 697729327 /nfs/dbraw/zinc/72/93/27/697729327.db2.gz CAWNUELMQDYBMI-QMMMGPOBSA-N 0 0 184.239 0.593 20 30 ACEDRN CC#CC(=O)N(C)[C@@H]1CCSC1 306591801 697730605 /nfs/dbraw/zinc/73/06/05/697730605.db2.gz QJWROLNNZURTNI-MRVPVSSYSA-N 0 0 183.276 0.974 20 30 ACEDRN FC(F)CNN=C1COCCOC1 306585551 697730659 /nfs/dbraw/zinc/73/06/59/697730659.db2.gz KILOVZIUSSZXFH-UHFFFAOYSA-N 0 0 194.181 0.244 20 30 ACEDRN C#CCCn1ccncc1=O 306642674 697731203 /nfs/dbraw/zinc/73/12/03/697731203.db2.gz UJJJDPCSOFIMCV-UHFFFAOYSA-N 0 0 148.165 0.267 20 30 ACEDRN C=C[C@H](C)NC(=O)c1[nH]nnc1C 306648520 697731248 /nfs/dbraw/zinc/73/12/48/697731248.db2.gz CMTFYVTVKSQCNV-YFKPBYRVSA-N 0 0 180.211 0.417 20 30 ACEDRN C#CCCNC(=O)c1ncc(C)o1 306695523 697731670 /nfs/dbraw/zinc/73/16/70/697731670.db2.gz VFZUHSLCOFKUDA-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN C#CCN(C)c1nnc(C)n1CC 306702007 697731728 /nfs/dbraw/zinc/73/17/28/697731728.db2.gz ZRVXMRHXQUCEMH-UHFFFAOYSA-N 0 0 178.239 0.676 20 30 ACEDRN N#Cc1ccc(C(=O)NO)s1 306684794 697731747 /nfs/dbraw/zinc/73/17/47/697731747.db2.gz BNNDTQUIMOMHDK-UHFFFAOYSA-N 0 0 168.177 0.739 20 30 ACEDRN C#CCOC(=O)c1cnsn1 306707342 697732080 /nfs/dbraw/zinc/73/20/80/697732080.db2.gz MDNXDIBFUQHNNY-UHFFFAOYSA-N 0 0 168.177 0.328 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccnc(C)n1 306741591 697732368 /nfs/dbraw/zinc/73/23/68/697732368.db2.gz DTRZLSXRROCVCV-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN C#CCONC(=O)c1cccc(C)n1 306765953 697732641 /nfs/dbraw/zinc/73/26/41/697732641.db2.gz NPSJCNAOUOCUSS-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN N#CCCNC(=O)C1(C#N)CCC1 306761817 697732682 /nfs/dbraw/zinc/73/26/82/697732682.db2.gz SILGMAYCQZXITQ-UHFFFAOYSA-N 0 0 177.207 0.710 20 30 ACEDRN C=CCNC(=O)NOCC 306756733 697732886 /nfs/dbraw/zinc/73/28/86/697732886.db2.gz QUGZOHLJRSGSOO-UHFFFAOYSA-N 0 0 144.174 0.423 20 30 ACEDRN Cc1ncc(C(=O)NCCC#N)[nH]1 306769002 697733504 /nfs/dbraw/zinc/73/35/04/697733504.db2.gz ZWYOVMATSHEYAT-UHFFFAOYSA-N 0 0 178.195 0.362 20 30 ACEDRN CC(C)c1nnnn1CCC#N 306784772 697733944 /nfs/dbraw/zinc/73/39/44/697733944.db2.gz IPILCILVFXZEIL-UHFFFAOYSA-N 0 0 165.200 0.710 20 30 ACEDRN C#CC(=O)N1C[C@H](C)C[C@@H](CO)C1 306782866 697733961 /nfs/dbraw/zinc/73/39/61/697733961.db2.gz QZKCOMHKSYAWTL-RKDXNWHRSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)C[C@H](CO)C1 306782865 697733973 /nfs/dbraw/zinc/73/39/73/697733973.db2.gz QZKCOMHKSYAWTL-IUCAKERBSA-N 0 0 181.235 0.097 20 30 ACEDRN C=CCCOC(=O)COC 306788392 697733976 /nfs/dbraw/zinc/73/39/76/697733976.db2.gz OHXMFLOQSRGHBF-UHFFFAOYSA-N 0 0 144.170 0.752 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)C[C@@H](CO)C1 306782864 697733989 /nfs/dbraw/zinc/73/39/89/697733989.db2.gz QZKCOMHKSYAWTL-DTWKUNHWSA-N 0 0 181.235 0.097 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nccn1C 306787237 697734002 /nfs/dbraw/zinc/73/40/02/697734002.db2.gz MEUZJOPFWVNAMQ-SECBINFHSA-N 0 0 177.251 0.874 20 30 ACEDRN C=C(Cl)CN1C[C@@H](O)[C@H](OC)C1 306776357 697734016 /nfs/dbraw/zinc/73/40/16/697734016.db2.gz YRDRFBNQVDPPNO-HTQZYQBOSA-N 0 0 191.658 0.430 20 30 ACEDRN C#CCNc1ccc(C(N)=O)c(F)c1 306803888 697734519 /nfs/dbraw/zinc/73/45/19/697734519.db2.gz WOHUOSYBLJOLTL-UHFFFAOYSA-N 0 0 192.193 0.970 20 30 ACEDRN CC#CC(=O)NC1(COC)CCC1 306834017 697734587 /nfs/dbraw/zinc/73/45/87/697734587.db2.gz QNKCGMKKHXDODV-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cnns1 306800499 697734607 /nfs/dbraw/zinc/73/46/07/697734607.db2.gz ORCLEQKQFHSXHJ-LURJTMIESA-N 0 0 195.247 0.632 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)c1nnc[nH]1 306851824 697734882 /nfs/dbraw/zinc/73/48/82/697734882.db2.gz RDWDWEHBWLVAKP-SECBINFHSA-N 0 0 192.222 0.336 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ncccn1 306968195 697735813 /nfs/dbraw/zinc/73/58/13/697735813.db2.gz QSAGJOKPZFBODW-SSDOTTSWSA-N 0 0 177.207 0.781 20 30 ACEDRN C[C@@H]1CC[C@H](CCC(=O)NO)O1 306989511 697736112 /nfs/dbraw/zinc/73/61/12/697736112.db2.gz HOFKNRHHBUAEIC-RNFRBKRXSA-N 0 0 173.212 0.840 20 30 ACEDRN C#CCN1CCOCC12CC2 306999226 697736158 /nfs/dbraw/zinc/73/61/58/697736158.db2.gz ZMUULOAVFARQBR-UHFFFAOYSA-N 0 0 151.209 0.484 20 30 ACEDRN C#CCCn1c(C)cncc1=O 307008474 697736174 /nfs/dbraw/zinc/73/61/74/697736174.db2.gz MOUUHKDGNXYMEB-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN C#CC(=O)N1CCOC2(CCC2)C1 306995835 697736191 /nfs/dbraw/zinc/73/61/91/697736191.db2.gz RCRZRYOLQXGBKW-UHFFFAOYSA-N 0 0 179.219 0.401 20 30 ACEDRN N#CCC(=O)N1CCC[C@H](CO)CC1 307045516 697736778 /nfs/dbraw/zinc/73/67/78/697736778.db2.gz VWLALHGWEMVMIS-VIFPVBQESA-N 0 0 196.250 0.521 20 30 ACEDRN Cc1[nH]ccc1C(=O)NCCC#N 307046922 697736823 /nfs/dbraw/zinc/73/68/23/697736823.db2.gz ZEVCSXGOMBTQQY-UHFFFAOYSA-N 0 0 177.207 0.967 20 30 ACEDRN CC#CC(=O)NOC[C@H]1CCOC1 307100051 697737397 /nfs/dbraw/zinc/73/73/97/697737397.db2.gz SNNVERCBJGXBJU-QMMMGPOBSA-N 0 0 183.207 0.094 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cncs1 307101050 697737412 /nfs/dbraw/zinc/73/74/12/697737412.db2.gz HIUCNWJOOIIKKH-SSDOTTSWSA-N 0 0 194.259 0.824 20 30 ACEDRN C=C(CO)C(=O)Nc1nc(C)cs1 307154346 697738027 /nfs/dbraw/zinc/73/80/27/697738027.db2.gz CXFBSTFTFMHUAE-UHFFFAOYSA-N 0 0 198.247 0.939 20 30 ACEDRN CC#CCOC(=O)c1ncccn1 307167841 697738056 /nfs/dbraw/zinc/73/80/56/697738056.db2.gz SRVGSQXFYVRXTB-UHFFFAOYSA-N 0 0 176.175 0.657 20 30 ACEDRN C#CC(=O)N1C[C@H](C)S[C@H](C)C1 307196060 697738372 /nfs/dbraw/zinc/73/83/72/697738372.db2.gz SPVCGHMPAINWMH-OCAPTIKFSA-N 0 0 183.276 0.972 20 30 ACEDRN C[C@H]1CCN(C(=O)NCCC#N)C1 307190850 697738458 /nfs/dbraw/zinc/73/84/58/697738458.db2.gz ACFWVEKDWGMPBE-QMMMGPOBSA-N 0 0 181.239 0.951 20 30 ACEDRN Cc1cc[nH]c1C(=O)NCCC#N 307195508 697738569 /nfs/dbraw/zinc/73/85/69/697738569.db2.gz RNYOUDDBDHSYJZ-UHFFFAOYSA-N 0 0 177.207 0.967 20 30 ACEDRN CSCn1cnc(C#N)c1C#N 307254468 697739266 /nfs/dbraw/zinc/73/92/66/697739266.db2.gz XXKKZBCIVOCODF-UHFFFAOYSA-N 0 0 178.220 0.947 20 30 ACEDRN C#CCONC(=O)c1ccccn1 307242658 697739374 /nfs/dbraw/zinc/73/93/74/697739374.db2.gz SEAICPIBDBANII-UHFFFAOYSA-N 0 0 176.175 0.376 20 30 ACEDRN C#CCONC(=O)c1c(C)noc1C 307264693 697740103 /nfs/dbraw/zinc/74/01/03/697740103.db2.gz XNQAEEPKUXLVNY-UHFFFAOYSA-N 0 0 194.190 0.586 20 30 ACEDRN CC(C)=CC(=O)n1ncc(C#N)c1N 307265671 697740116 /nfs/dbraw/zinc/74/01/16/697740116.db2.gz YVDLAFWIUMMVRW-UHFFFAOYSA-N 0 0 190.206 0.943 20 30 ACEDRN CCc1c(C(=O)NO)cnn1C 307289314 697740537 /nfs/dbraw/zinc/74/05/37/697740537.db2.gz YIYPGGZKULBEBV-UHFFFAOYSA-N 0 0 169.184 0.102 20 30 ACEDRN CC#CC(=O)N1CC(F)C1 307284985 697740703 /nfs/dbraw/zinc/74/07/03/697740703.db2.gz JZWZHMASRYQIHZ-UHFFFAOYSA-N 0 0 141.145 0.190 20 30 ACEDRN C#C[C@H](NC(=O)[C@H](C)O)C(C)(C)C 307297846 697741040 /nfs/dbraw/zinc/74/10/40/697741040.db2.gz SVFZOBYLJYUQSN-YUMQZZPRSA-N 0 0 183.251 0.531 20 30 ACEDRN CCON=C(N)[C@H](C)OC 307317820 697741566 /nfs/dbraw/zinc/74/15/66/697741566.db2.gz LFUJWVFBTYHCLD-YFKPBYRVSA-N 0 0 146.190 0.330 20 30 ACEDRN CC#CCOC(=O)C1(C)COC1 307317865 697741654 /nfs/dbraw/zinc/74/16/54/697741654.db2.gz PJWHHKSLTUWWEK-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN CS(=O)(=O)Oc1cccc(C#N)c1 307317655 697741664 /nfs/dbraw/zinc/74/16/64/697741664.db2.gz KYGYQMRMWMUIKE-UHFFFAOYSA-N 0 0 197.215 0.897 20 30 ACEDRN CCON=C(N)[C@@H](C)OC 307317816 697741701 /nfs/dbraw/zinc/74/17/01/697741701.db2.gz LFUJWVFBTYHCLD-RXMQYKEDSA-N 0 0 146.190 0.330 20 30 ACEDRN C#CC(=O)NCc1ncc(CC)s1 307322136 697742231 /nfs/dbraw/zinc/74/22/31/697742231.db2.gz XWLCPQNDFIJDOZ-UHFFFAOYSA-N 0 0 194.259 0.955 20 30 ACEDRN CONC(=O)c1ccc(C#N)o1 307321370 697742383 /nfs/dbraw/zinc/74/23/83/697742383.db2.gz QHYYZOXBLQIKRY-UHFFFAOYSA-N 0 0 166.136 0.442 20 30 ACEDRN CC#CCOC(=O)C1(O)CCCC1 307330875 697742732 /nfs/dbraw/zinc/74/27/32/697742732.db2.gz OEFSUKXLDFUWIA-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN N#Cc1cc(N[C@@H]2CC[C@H]2O)ccn1 307335716 697742827 /nfs/dbraw/zinc/74/28/27/697742827.db2.gz GYDFVUCTNUSQKB-NXEZZACHSA-N 0 0 189.218 0.888 20 30 ACEDRN Cc1nc(C#N)cc(N2CCC2)n1 307405340 697743916 /nfs/dbraw/zinc/74/39/16/697743916.db2.gz FALMCQNABWEJAF-UHFFFAOYSA-N 0 0 174.207 0.867 20 30 ACEDRN Oc1c[nH]c(NOC2CCC2)c1 307412942 697744169 /nfs/dbraw/zinc/74/41/69/697744169.db2.gz IEMPGYCWGARJDX-UHFFFAOYSA-N 0 0 168.196 0.914 20 30 ACEDRN Cc1noc(N)c1C(=O)O[C@@H](C)C#N 307412391 697744192 /nfs/dbraw/zinc/74/41/92/697744192.db2.gz RDMLRQGKDJGWDN-BYPYZUCNSA-N 0 0 195.178 0.634 20 30 ACEDRN Cc1noc(N)c1C(=O)O[C@H](C)C#N 307412392 697744201 /nfs/dbraw/zinc/74/42/01/697744201.db2.gz RDMLRQGKDJGWDN-SCSAIBSYSA-N 0 0 195.178 0.634 20 30 ACEDRN N#CCOC(=O)[C@H]1C[C@]12CCOC2 307410524 697744206 /nfs/dbraw/zinc/74/42/06/697744206.db2.gz OYNSYJVABPTGKF-APPZFPTMSA-N 0 0 181.191 0.480 20 30 ACEDRN C#CCSc1nnc(CC#N)n1C 307515355 697745172 /nfs/dbraw/zinc/74/51/72/697745172.db2.gz RZGXDGOOCKWCAS-UHFFFAOYSA-N 0 0 192.247 0.606 20 30 ACEDRN C#CCCOC(=O)COC 307514252 697745219 /nfs/dbraw/zinc/74/52/19/697745219.db2.gz RHYDQEJDESNHSC-UHFFFAOYSA-N 0 0 142.154 0.199 20 30 ACEDRN N#CCOC(=O)C1CCOCC1 307521145 697745765 /nfs/dbraw/zinc/74/57/65/697745765.db2.gz TUKGEQWCOMCPPI-UHFFFAOYSA-N 0 0 169.180 0.480 20 30 ACEDRN N#Cc1cnn(C(=O)C2CCC2)c1N 307517953 697745894 /nfs/dbraw/zinc/74/58/94/697745894.db2.gz KDRAURJBYKNCPH-UHFFFAOYSA-N 0 0 190.206 0.777 20 30 ACEDRN CN1CC[C@@H](ON=C2CCC2)C1=O 307525036 697746189 /nfs/dbraw/zinc/74/61/89/697746189.db2.gz RBGWFIBLZKHIKX-MRVPVSSYSA-N 0 0 182.223 0.774 20 30 ACEDRN CCc1nnc(S[C@H](C)C#N)n1N 307528684 697746567 /nfs/dbraw/zinc/74/65/67/697746567.db2.gz TWUXRCZFWMJPON-RXMQYKEDSA-N 0 0 197.267 0.558 20 30 ACEDRN CON(C)C(=O)C1(C#N)CCC1 307526428 697746604 /nfs/dbraw/zinc/74/66/04/697746604.db2.gz JVCNLJXNLFFEDP-UHFFFAOYSA-N 0 0 168.196 0.700 20 30 ACEDRN C=C(CO)C(=O)N1CCC(C)(C)C1 307548307 697746962 /nfs/dbraw/zinc/74/69/62/697746962.db2.gz MGEQWNKVDXEJRU-UHFFFAOYSA-N 0 0 183.251 0.793 20 30 ACEDRN CN(C)S(=O)(=O)CC(C)(C)C#N 307533830 697747008 /nfs/dbraw/zinc/74/70/08/697747008.db2.gz HJKOPOYEVBLLIV-UHFFFAOYSA-N 0 0 190.268 0.428 20 30 ACEDRN N#CCCNC(=O)N1CCCCO1 307566315 697747195 /nfs/dbraw/zinc/74/71/95/697747195.db2.gz CWKJLIMGCAOKQT-UHFFFAOYSA-N 0 0 183.211 0.637 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C#CC 307576210 697747273 /nfs/dbraw/zinc/74/72/73/697747273.db2.gz JYQABQPGQNPGDV-QMMMGPOBSA-N 0 0 149.193 0.490 20 30 ACEDRN C#CCN(C)[C@H](C)C[S@@](C)=O 307635225 697747928 /nfs/dbraw/zinc/74/79/28/697747928.db2.gz RBCSTWSZRIHEFQ-LDYMZIIASA-N 0 0 173.281 0.318 20 30 ACEDRN N#Cc1cnc(C(=O)NO)c(Cl)c1 307617558 697747999 /nfs/dbraw/zinc/74/79/99/697747999.db2.gz WNBQLNICFMNLIX-UHFFFAOYSA-N 0 0 197.581 0.726 20 30 ACEDRN CCNC(=S)NCCCC#N 307669668 697748380 /nfs/dbraw/zinc/74/83/80/697748380.db2.gz OBYAFFOFHKKDJO-UHFFFAOYSA-N 0 0 171.269 0.774 20 30 ACEDRN Cc1n[nH]cc1C(=O)O[C@H](C)C#N 307666579 697748496 /nfs/dbraw/zinc/74/84/96/697748496.db2.gz MZWPFNGCHCRNPE-RXMQYKEDSA-N 0 0 179.179 0.787 20 30 ACEDRN C[N@H+](C[C@H](O)CC#N)C1CC1 307668251 697748510 /nfs/dbraw/zinc/74/85/10/697748510.db2.gz JGOXXJHMUNHVJZ-MRVPVSSYSA-N 0 0 154.213 0.355 20 30 ACEDRN N#Cc1cc(SC2COC2)ncn1 307667876 697748559 /nfs/dbraw/zinc/74/85/59/697748559.db2.gz PNFYNWLSGSXGJU-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN CCC/C=C/C(=O)NCC#N 307668945 697748562 /nfs/dbraw/zinc/74/85/62/697748562.db2.gz LMXJNHJDFAQMLW-SNAWJCMRSA-N 0 0 152.197 0.982 20 30 ACEDRN CC1(C(=O)OCC#N)COC1 307666550 697748607 /nfs/dbraw/zinc/74/86/07/697748607.db2.gz MWSTVLFRFSWBEX-UHFFFAOYSA-N 0 0 155.153 0.090 20 30 ACEDRN C#CCNC(=O)N(C)CCC 307669402 697748648 /nfs/dbraw/zinc/74/86/48/697748648.db2.gz NFNQVPYQSFCFQF-UHFFFAOYSA-N 0 0 154.213 0.671 20 30 ACEDRN CONC(=O)c1cccc(C#N)n1 307677152 697748818 /nfs/dbraw/zinc/74/88/18/697748818.db2.gz IJOFCLSNOMLRGX-UHFFFAOYSA-N 0 0 177.163 0.244 20 30 ACEDRN Cc1nnc(C(=O)NCCC#N)s1 307685250 697749851 /nfs/dbraw/zinc/74/98/51/697749851.db2.gz XYGYMNOZZGIMJA-UHFFFAOYSA-N 0 0 196.235 0.490 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1ccn(C)n1 307685804 697750382 /nfs/dbraw/zinc/75/03/82/697750382.db2.gz ZUMLNYMKFFAYJE-LURJTMIESA-N 0 0 179.179 0.489 20 30 ACEDRN CC#CCCCC(=O)NOC 307689562 697750387 /nfs/dbraw/zinc/75/03/87/697750387.db2.gz NOWQYPCMRJTRJM-UHFFFAOYSA-N 0 0 155.197 0.858 20 30 ACEDRN C[C@H](C#N)OC(=O)c1ccn(C)n1 307685805 697750409 /nfs/dbraw/zinc/75/04/09/697750409.db2.gz ZUMLNYMKFFAYJE-ZCFIWIBFSA-N 0 0 179.179 0.489 20 30 ACEDRN CON(C)c1cc(C#N)ncn1 307686301 697750479 /nfs/dbraw/zinc/75/04/79/697750479.db2.gz JVYTZGITYPRNAS-UHFFFAOYSA-N 0 0 164.168 0.346 20 30 ACEDRN C#CCN(C)C(=O)C1CC(=O)C1 307685690 697750523 /nfs/dbraw/zinc/75/05/23/697750523.db2.gz ZKUIIJAYACLPID-UHFFFAOYSA-N 0 0 165.192 0.057 20 30 ACEDRN CC1(C)CCN1C(=O)CC#N 307686079 697750528 /nfs/dbraw/zinc/75/05/28/697750528.db2.gz CPXRJSVBUDZUAT-UHFFFAOYSA-N 0 0 152.197 0.911 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)C=C 307701381 697750891 /nfs/dbraw/zinc/75/08/91/697750891.db2.gz RSEQQPOKSOVZAS-HTQZYQBOSA-N 0 0 166.224 0.882 20 30 ACEDRN COc1ccc(C(=O)NO)cn1 307701117 697750907 /nfs/dbraw/zinc/75/09/07/697750907.db2.gz MVXZBDVNHROKNJ-UHFFFAOYSA-N 0 0 168.152 0.209 20 30 ACEDRN C[C@H]1CC[C@@H](C(=O)NO)C1 307734388 697751661 /nfs/dbraw/zinc/75/16/61/697751661.db2.gz OXADXKVMCSQPHF-NTSWFWBYSA-N 0 0 143.186 0.928 20 30 ACEDRN C[C@@H]1CC[C@@H](C(=O)NO)C1 307734389 697751685 /nfs/dbraw/zinc/75/16/85/697751685.db2.gz OXADXKVMCSQPHF-PHDIDXHHSA-N 0 0 143.186 0.928 20 30 ACEDRN C[C@H]1CC[C@H](C(=O)NO)C1 307734391 697751722 /nfs/dbraw/zinc/75/17/22/697751722.db2.gz OXADXKVMCSQPHF-WDSKDSINSA-N 0 0 143.186 0.928 20 30 ACEDRN C#CCNC(=O)C[C@H](C)OC 307734532 697751742 /nfs/dbraw/zinc/75/17/42/697751742.db2.gz VMKYNBSGJGESKQ-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C[C@@H]1CC[C@H](C(=O)NO)C1 307734390 697751747 /nfs/dbraw/zinc/75/17/47/697751747.db2.gz OXADXKVMCSQPHF-RITPCOANSA-N 0 0 143.186 0.928 20 30 ACEDRN CCON=C1CCS(=O)(=O)CC1 307734894 697751766 /nfs/dbraw/zinc/75/17/66/697751766.db2.gz PRDYMAFBOIYPOH-UHFFFAOYSA-N 0 0 191.252 0.588 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)OC 307733756 697751772 /nfs/dbraw/zinc/75/17/72/697751772.db2.gz SWMYMWIIYICKPI-ZETCQYMHSA-N 0 0 155.197 0.113 20 30 ACEDRN CC#CC(=O)N1C[C@H](C)O[C@H](C)C1 307752090 697751931 /nfs/dbraw/zinc/75/19/31/697751931.db2.gz QHOAGIHORIQCBE-DTORHVGOSA-N 0 0 181.235 0.646 20 30 ACEDRN CCCCON=C(N)CCO 307896850 697752249 /nfs/dbraw/zinc/75/22/49/697752249.db2.gz JKPCDTQHCORNPT-UHFFFAOYSA-N 0 0 160.217 0.458 20 30 ACEDRN C=CCOCC(=O)OCCF 307896866 697752377 /nfs/dbraw/zinc/75/23/77/697752377.db2.gz JMIIYWVQUIRGQY-UHFFFAOYSA-N 0 0 162.160 0.702 20 30 ACEDRN CC(C)COCCC(=O)NO 307887870 697752383 /nfs/dbraw/zinc/75/23/83/697752383.db2.gz WLSYCZIXBYQWJY-UHFFFAOYSA-N 0 0 161.201 0.555 20 30 ACEDRN C#CCCCC(=O)NOCC 307908826 697752824 /nfs/dbraw/zinc/75/28/24/697752824.db2.gz UXSIDUKINDKXPD-UHFFFAOYSA-N 0 0 155.197 0.858 20 30 ACEDRN CC(=NOCC(N)=O)C(C)C 307899201 697752897 /nfs/dbraw/zinc/75/28/97/697752897.db2.gz LKOFMICPFAHKSR-UHFFFAOYSA-N 0 0 158.201 0.520 20 30 ACEDRN CON=CC(=O)NCCCF 307908816 697752899 /nfs/dbraw/zinc/75/28/99/697752899.db2.gz UWHSKWJKPHSEET-UHFFFAOYSA-N 0 0 162.164 0.094 20 30 ACEDRN CC(C)(C)C=NOCC(N)=O 307898953 697752942 /nfs/dbraw/zinc/75/29/42/697752942.db2.gz LJNLFBYUKKDGFX-UHFFFAOYSA-N 0 0 158.201 0.520 20 30 ACEDRN C[C@@H](CO)NN=C1CSC[C@@H]1C 307960493 697753465 /nfs/dbraw/zinc/75/34/65/697753465.db2.gz WGXKEZXGWVKJTR-BQBZGAKWSA-N 0 0 188.296 0.696 20 30 ACEDRN C[C@H](CO)NN=C1CCO[C@@H]1C 307953977 697753504 /nfs/dbraw/zinc/75/35/04/697753504.db2.gz QAYALWRMCZFKQZ-RNFRBKRXSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@@H](CO)NN=C1CCO[C@@H]1C 307953976 697753531 /nfs/dbraw/zinc/75/35/31/697753531.db2.gz QAYALWRMCZFKQZ-NKWVEPMBSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@@H]1CSCC1=NN[C@H](C)CO 307960495 697753552 /nfs/dbraw/zinc/75/35/52/697753552.db2.gz WGXKEZXGWVKJTR-RNFRBKRXSA-N 0 0 188.296 0.696 20 30 ACEDRN C[C@H](CO)NN=C1CSC[C@@H]1C 307960494 697753555 /nfs/dbraw/zinc/75/35/55/697753555.db2.gz WGXKEZXGWVKJTR-NKWVEPMBSA-N 0 0 188.296 0.696 20 30 ACEDRN C[C@@H]1OCCC1=NN[C@H](C)CO 307953979 697753571 /nfs/dbraw/zinc/75/35/71/697753571.db2.gz QAYALWRMCZFKQZ-RQJHMYQMSA-N 0 0 172.228 0.122 20 30 ACEDRN C[C@@H](CO)NN=C1CSC[C@H]1C 307960496 697753593 /nfs/dbraw/zinc/75/35/93/697753593.db2.gz WGXKEZXGWVKJTR-RQJHMYQMSA-N 0 0 188.296 0.696 20 30 ACEDRN C#CCN(CC)C(=S)NC1CC1 307968858 697754019 /nfs/dbraw/zinc/75/40/19/697754019.db2.gz FMJGBWWCZSMTQR-UHFFFAOYSA-N 0 0 182.292 0.978 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](CC)CO 307968859 697754037 /nfs/dbraw/zinc/75/40/37/697754037.db2.gz FMLSKPUYSDWKTG-HTQZYQBOSA-N 0 0 171.240 0.696 20 30 ACEDRN CC(C)(C)CC=NOCC(N)=O 307971748 697754109 /nfs/dbraw/zinc/75/41/09/697754109.db2.gz YIPIKBMWDUIZFG-UHFFFAOYSA-N 0 0 172.228 0.910 20 30 ACEDRN C#CCN(C)C(=O)CC(C)(C)O 307977492 697754114 /nfs/dbraw/zinc/75/41/14/697754114.db2.gz MJMZGJKCIRQMIS-UHFFFAOYSA-N 0 0 169.224 0.239 20 30 ACEDRN C#CCONC(=O)CCCOC 307990951 697754133 /nfs/dbraw/zinc/75/41/33/697754133.db2.gz TVIYQORRNUOUNY-UHFFFAOYSA-N 0 0 171.196 0.094 20 30 ACEDRN C#CCOC(=O)[C@@](C)(O)C(C)C 307970699 697754175 /nfs/dbraw/zinc/75/41/75/697754175.db2.gz XCLKIHXPOBKQKC-VIFPVBQESA-N 0 0 170.208 0.570 20 30 ACEDRN CC[C@H](O)CNN=C[C@H]1C[C@H]1C 308017065 697754581 /nfs/dbraw/zinc/75/45/81/697754581.db2.gz QZPCBEUXDNBUCK-HLTSFMKQSA-N 0 0 170.256 0.989 20 30 ACEDRN CON=CC(=O)N1CC(F)(F)C1 307992186 697754651 /nfs/dbraw/zinc/75/46/51/697754651.db2.gz UFBDUKNWOFZRII-UHFFFAOYSA-N 0 0 178.138 0.096 20 30 ACEDRN C[C@H](CO)NN=Cc1cncs1 308010832 697754886 /nfs/dbraw/zinc/75/48/86/697754886.db2.gz FYSJUJLJSPQVQO-ZCFIWIBFSA-N 0 0 185.252 0.447 20 30 ACEDRN C=CCCC(=O)N1CC(OC)C1 308012506 697754909 /nfs/dbraw/zinc/75/49/09/697754909.db2.gz NUMHJUQSBAIHLU-UHFFFAOYSA-N 0 0 169.224 0.810 20 30 ACEDRN CC(C)(O)C(=O)OCCCC#N 308055196 697755387 /nfs/dbraw/zinc/75/53/87/697755387.db2.gz UEZYDFWABVETRH-UHFFFAOYSA-N 0 0 171.196 0.604 20 30 ACEDRN CCC(=NOCC(N)=O)C(C)C 308029017 697755411 /nfs/dbraw/zinc/75/54/11/697755411.db2.gz IGGQURHPVYVQSD-UHFFFAOYSA-N 0 0 172.228 0.910 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCSC 308073541 697756019 /nfs/dbraw/zinc/75/60/19/697756019.db2.gz DGMZEAMSQJHLTO-SSDOTTSWSA-N 0 0 190.264 0.830 20 30 ACEDRN C=C[C@H](O)C(=O)OCCSCC 308087442 697756416 /nfs/dbraw/zinc/75/64/16/697756416.db2.gz PUSMUVCYIBJZRA-ZETCQYMHSA-N 0 0 190.264 0.830 20 30 ACEDRN C#CCON=Cc1cncn1C 308086233 697756428 /nfs/dbraw/zinc/75/64/28/697756428.db2.gz OGEWPUJQWYRGKS-UHFFFAOYSA-N 0 0 163.180 0.404 20 30 ACEDRN CC(C)CC=Nn1cn[nH]c1=O 308123803 697757047 /nfs/dbraw/zinc/75/70/47/697757047.db2.gz SXEUZXBRQJCTGM-UHFFFAOYSA-N 0 0 168.200 0.451 20 30 ACEDRN CC(C)(C#N)C(=O)OCCCO 308132654 697757151 /nfs/dbraw/zinc/75/71/51/697757151.db2.gz YHXRYFKMXLGVFD-UHFFFAOYSA-N 0 0 171.196 0.462 20 30 ACEDRN CC(C)(C)OC(=O)CCC(=O)NO 308137614 697757385 /nfs/dbraw/zinc/75/73/85/697757385.db2.gz GGKBPABHIALTQG-UHFFFAOYSA-N 0 0 189.211 0.614 20 30 ACEDRN CN(C)C(=S)NN=C1CCOC1 308138576 697757431 /nfs/dbraw/zinc/75/74/31/697757431.db2.gz FUTPZVYLFAGVFO-UHFFFAOYSA-N 0 0 187.268 0.199 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CC(C)(C)O 308134467 697757583 /nfs/dbraw/zinc/75/75/83/697757583.db2.gz DJLCWVAHVDFSLG-QMMMGPOBSA-N 0 0 183.251 0.628 20 30 ACEDRN C=CCOC(=O)C(C)(C)NC(C)=O 308136140 697757698 /nfs/dbraw/zinc/75/76/98/697757698.db2.gz FMHJJZARRFNPKX-UHFFFAOYSA-N 0 0 185.223 0.630 20 30 ACEDRN C#CCOCCN(C)CC(F)F 308138590 697757799 /nfs/dbraw/zinc/75/77/99/697757799.db2.gz FVSKIBPKYJKLNO-UHFFFAOYSA-N 0 0 177.194 0.833 20 30 ACEDRN C#CCOCCC(=O)NC(C)(C)C 308144158 697758238 /nfs/dbraw/zinc/75/82/38/697758238.db2.gz KLZLCTHXBNHDTB-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN FC(F)CNN=Cc1c[nH]cn1 308141063 697758281 /nfs/dbraw/zinc/75/82/81/697758281.db2.gz HLFJQGGQJJEMQQ-UHFFFAOYSA-N 0 0 174.154 0.598 20 30 ACEDRN CC(C)(C)C[C@@H](O)C(=O)OCC#N 308145352 697758514 /nfs/dbraw/zinc/75/85/14/697758514.db2.gz LLUBKJBBSTXTRK-SSDOTTSWSA-N 0 0 185.223 0.850 20 30 ACEDRN C#CC(=O)NCCCOCC(C)C 308148394 697758902 /nfs/dbraw/zinc/75/89/02/697758902.db2.gz MVPVDTCEKWKQHJ-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCNC(=O)NCCCSC 308148608 697758938 /nfs/dbraw/zinc/75/89/38/697758938.db2.gz LNPLIFVHXODMBY-UHFFFAOYSA-N 0 0 186.280 0.672 20 30 ACEDRN CC(C)C(N)=NOCC(=O)N(C)C 308172209 697759370 /nfs/dbraw/zinc/75/93/70/697759370.db2.gz ZZIGKWFPBKVGSK-UHFFFAOYSA-N 0 0 187.243 0.019 20 30 ACEDRN C#C[C@H](CC)NC(=O)C[C@H](C)OC 308170939 697759470 /nfs/dbraw/zinc/75/94/70/697759470.db2.gz BHRHNLSWDIYFSF-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCON=C(C)c1nccn1C 308169512 697759558 /nfs/dbraw/zinc/75/95/58/697759558.db2.gz YXXNWLKVBCGQSX-UHFFFAOYSA-N 0 0 177.207 0.794 20 30 ACEDRN O=C1CCCN1N=Cc1cc[nH]n1 308193603 697759876 /nfs/dbraw/zinc/75/98/76/697759876.db2.gz QHTULMSHKROQLB-UHFFFAOYSA-N 0 0 178.195 0.366 20 30 ACEDRN CCC(C)=NN1CC(=O)N(C)C1=O 308203073 697760310 /nfs/dbraw/zinc/76/03/10/697760310.db2.gz WPGGKUNTHMGGDZ-UHFFFAOYSA-N 0 0 183.211 0.666 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](CC)OC 308210716 697760407 /nfs/dbraw/zinc/76/04/07/697760407.db2.gz GGEUEHDSZAZIMM-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](CC)OC 308210713 697760550 /nfs/dbraw/zinc/76/05/50/697760550.db2.gz GGEUEHDSZAZIMM-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](CC)OC 308210714 697760662 /nfs/dbraw/zinc/76/06/62/697760662.db2.gz GGEUEHDSZAZIMM-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)CCO 308268502 697762864 /nfs/dbraw/zinc/76/28/64/697762864.db2.gz QYDXHOPWORXSGF-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN CC[C@@H]1C[C@H]1NC(=O)NCCC#N 308215325 697760941 /nfs/dbraw/zinc/76/09/41/697760941.db2.gz JBILBPDUUOITDY-HTQZYQBOSA-N 0 0 181.239 0.998 20 30 ACEDRN CC#CC(=O)NCCOCCCC 308213120 697761151 /nfs/dbraw/zinc/76/11/51/697761151.db2.gz HLOONXPPAYMPTL-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CCC(COC)=NNC[C@H](O)CC 308213188 697761174 /nfs/dbraw/zinc/76/11/74/697761174.db2.gz HNVQDRLLXKYCNV-SECBINFHSA-N 0 0 188.271 0.759 20 30 ACEDRN C[C@H](C#N)OC(=O)Cn1cccn1 308257248 697761564 /nfs/dbraw/zinc/76/15/64/697761564.db2.gz LJHJFHYXFPMAMQ-SSDOTTSWSA-N 0 0 179.179 0.338 20 30 ACEDRN CN(C)C(=S)NN=Cc1cc[nH]n1 308259744 697761916 /nfs/dbraw/zinc/76/19/16/697761916.db2.gz LUMSYHNWPGQAPF-UHFFFAOYSA-N 0 0 197.267 0.180 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](O)C(C)C 308265857 697762176 /nfs/dbraw/zinc/76/21/76/697762176.db2.gz PTKBEKOVVBILAW-IUCAKERBSA-N 0 0 183.251 0.483 20 30 ACEDRN C#CCCCNC(=O)CC(C)(C)O 308265147 697762251 /nfs/dbraw/zinc/76/22/51/697762251.db2.gz PISMXWZKMMPVMH-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCN(CC#N)C(=O)CCC=C 308265330 697762308 /nfs/dbraw/zinc/76/23/08/697762308.db2.gz PDGVYRIDJOGDKL-UHFFFAOYSA-N 0 0 176.219 0.938 20 30 ACEDRN CC#CC(=O)NC(C)(C)CCOC 308266202 697762313 /nfs/dbraw/zinc/76/23/13/697762313.db2.gz PQFBVKLATHZLHF-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](O)C(C)C 308265856 697762366 /nfs/dbraw/zinc/76/23/66/697762366.db2.gz PTKBEKOVVBILAW-DTWKUNHWSA-N 0 0 183.251 0.483 20 30 ACEDRN C#CCNC(=O)N(C)C[C@@H](C)C#N 308265920 697762403 /nfs/dbraw/zinc/76/24/03/697762403.db2.gz PVPHETLKXZSQDJ-QMMMGPOBSA-N 0 0 179.223 0.421 20 30 ACEDRN C#CCNC(=O)N(C)C[C@H](C)C#N 308265919 697762435 /nfs/dbraw/zinc/76/24/35/697762435.db2.gz PVPHETLKXZSQDJ-MRVPVSSYSA-N 0 0 179.223 0.421 20 30 ACEDRN C=CCCCC(=O)O[C@@H](C)C(N)=O 308269326 697762792 /nfs/dbraw/zinc/76/27/92/697762792.db2.gz RGXXYJGGJPNXPB-ZETCQYMHSA-N 0 0 185.223 0.760 20 30 ACEDRN C=C(CO)C(=O)NCCCCOC 308269547 697762885 /nfs/dbraw/zinc/76/28/85/697762885.db2.gz RGWLMLNOBMEEBR-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H](C)C#N 308269304 697762977 /nfs/dbraw/zinc/76/29/77/697762977.db2.gz RGHLOYPEYBVYEV-MRVPVSSYSA-N 0 0 179.223 0.421 20 30 ACEDRN C[C@@H](C#N)OC(=O)COCC1CC1 308270734 697763319 /nfs/dbraw/zinc/76/33/19/697763319.db2.gz RVEXLBCITIKDKX-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@H](C#N)OC(=O)COCC1CC1 308270733 697763615 /nfs/dbraw/zinc/76/36/15/697763615.db2.gz RVEXLBCITIKDKX-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN CN(CC#N)C(=O)[C@@H](O)C(C)(C)C 308279360 697764323 /nfs/dbraw/zinc/76/43/23/697764323.db2.gz XCXOAIPIWXYWPT-SSDOTTSWSA-N 0 0 184.239 0.375 20 30 ACEDRN CN(CC#N)C(=O)[C@H](O)C(C)(C)C 308279361 697764359 /nfs/dbraw/zinc/76/43/59/697764359.db2.gz XCXOAIPIWXYWPT-ZETCQYMHSA-N 0 0 184.239 0.375 20 30 ACEDRN C=C(C)COC(=O)c1n[nH]nc1C 308277805 697764381 /nfs/dbraw/zinc/76/43/81/697764381.db2.gz WMJJTSUHFMOOBQ-UHFFFAOYSA-N 0 0 181.195 0.846 20 30 ACEDRN C#CCCCNC(=O)[C@H](O)C(C)C 308276235 697764394 /nfs/dbraw/zinc/76/43/94/697764394.db2.gz VEEHEUFPOIMHLT-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OC(=O)CC 308288021 697765522 /nfs/dbraw/zinc/76/55/22/697765522.db2.gz FGQHGVASQJSMAQ-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCONC(=O)N[C@@H](C)C1CC1 308325744 697766959 /nfs/dbraw/zinc/76/69/59/697766959.db2.gz FQKDUFLQXWEPLD-ZETCQYMHSA-N 0 0 182.223 0.649 20 30 ACEDRN CC#CC(=O)NCCOC(F)(F)F 308327540 697767291 /nfs/dbraw/zinc/76/72/91/697767291.db2.gz HQJOJCPNPNFQSK-UHFFFAOYSA-N 0 0 195.140 0.662 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](O)C(C)C 308331297 697767719 /nfs/dbraw/zinc/76/77/19/697767719.db2.gz IWNCEJICHKVTNQ-VIFPVBQESA-N 0 0 183.251 0.485 20 30 ACEDRN C=CCNN=C(C)c1ccnn1C 308330939 697767735 /nfs/dbraw/zinc/76/77/35/697767735.db2.gz KRRYCAIDGGDEHJ-UHFFFAOYSA-N 0 0 178.239 0.920 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1COCCO1 308334372 697768166 /nfs/dbraw/zinc/76/81/66/697768166.db2.gz MYPNOGAMPSXJOR-QMMMGPOBSA-N 0 0 186.207 0.521 20 30 ACEDRN C#CCCCCC(=O)OCC(N)=O 308428801 697771439 /nfs/dbraw/zinc/77/14/39/697771439.db2.gz YOBDZODUQWTSMQ-UHFFFAOYSA-N 0 0 183.207 0.209 20 30 ACEDRN C(=NN1CCOCC1)c1cc[nH]c1 308352966 697768360 /nfs/dbraw/zinc/76/83/60/697768360.db2.gz ZNBRWEAOOPMZEA-UHFFFAOYSA-N 0 0 179.223 0.681 20 30 ACEDRN C#CCCCSCc1nnn(C)n1 308375537 697768751 /nfs/dbraw/zinc/76/87/51/697768751.db2.gz NDSVBOGTLVPZQB-UHFFFAOYSA-N 0 0 196.279 0.857 20 30 ACEDRN CCCC(N)=NOCC#CCOC 308370066 697768801 /nfs/dbraw/zinc/76/88/01/697768801.db2.gz PVFMPNVMEPMPCF-UHFFFAOYSA-N 0 0 184.239 0.725 20 30 ACEDRN C#CCOCCC(=O)N(CC)CC 308367127 697768863 /nfs/dbraw/zinc/76/88/63/697768863.db2.gz OOBSEHATWBHUIT-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN Cn1ccc(C=NNCCCO)c1 308367431 697768967 /nfs/dbraw/zinc/76/89/67/697768967.db2.gz IRARZZFGMXROJQ-UHFFFAOYSA-N 0 0 181.239 0.331 20 30 ACEDRN C#CCOCCC(=O)N1CCCC1 308368086 697768993 /nfs/dbraw/zinc/76/89/93/697768993.db2.gz JAKZQXNBWDFMPO-UHFFFAOYSA-N 0 0 181.235 0.649 20 30 ACEDRN CC[C@H](CC#N)NC(=O)C=NOC 308403926 697769391 /nfs/dbraw/zinc/76/93/91/697769391.db2.gz IQBUGDWKJKDICA-SSDOTTSWSA-N 0 0 183.211 0.427 20 30 ACEDRN C#CCN(CC)C(=O)C1(O)CCC1 308383067 697769400 /nfs/dbraw/zinc/76/94/00/697769400.db2.gz VKRJOJQVUQWGFO-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN C#CC(C)(C)NC(=O)OCCOC 308402271 697769446 /nfs/dbraw/zinc/76/94/46/697769446.db2.gz JGZSTBPJGLUKDL-UHFFFAOYSA-N 0 0 185.223 0.771 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](C)OCC 308400325 697769489 /nfs/dbraw/zinc/76/94/89/697769489.db2.gz GSUZBBQZVOJORH-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=O)CCC 308402505 697769756 /nfs/dbraw/zinc/76/97/56/697769756.db2.gz JLWLMEWBOFBWFK-QMMMGPOBSA-N 0 0 186.207 0.446 20 30 ACEDRN O=C(CON=C1CCC1)NC1CC1 308419429 697770120 /nfs/dbraw/zinc/77/01/20/697770120.db2.gz SBLRIOOWWSTYLQ-UHFFFAOYSA-N 0 0 182.223 0.822 20 30 ACEDRN C=C(CO)C(=O)N1CC(C)(CC)C1 308412356 697770234 /nfs/dbraw/zinc/77/02/34/697770234.db2.gz OYTZXORSIIOKHA-UHFFFAOYSA-N 0 0 183.251 0.793 20 30 ACEDRN N#CCCCC(=O)OCCCCO 308418650 697770276 /nfs/dbraw/zinc/77/02/76/697770276.db2.gz RPLCZZLOBQPFQU-UHFFFAOYSA-N 0 0 185.223 0.996 20 30 ACEDRN CON=CC(=O)Nc1nc(C)c[nH]1 308408630 697770288 /nfs/dbraw/zinc/77/02/88/697770288.db2.gz KSEYEWDJPSKPQX-UHFFFAOYSA-N 0 0 182.183 0.289 20 30 ACEDRN COCC#CCOC(=O)[C@H]1C[C@@H]1C 308406692 697770302 /nfs/dbraw/zinc/77/03/02/697770302.db2.gz JXXFXZAGIPYOOG-IUCAKERBSA-N 0 0 182.219 0.835 20 30 ACEDRN c1c[nH]c(CN=Nc2nc[nH]n2)c1 308411860 697770374 /nfs/dbraw/zinc/77/03/74/697770374.db2.gz ORQNAYPLJDZDGX-UHFFFAOYSA-N 0 0 176.183 0.579 20 30 ACEDRN COCC#CCOC(=O)[C@@H]1C[C@@H]1C 308406691 697770413 /nfs/dbraw/zinc/77/04/13/697770413.db2.gz JXXFXZAGIPYOOG-DTWKUNHWSA-N 0 0 182.219 0.835 20 30 ACEDRN CC#CCCNC(=O)[C@@H](CC)CO 308422839 697770741 /nfs/dbraw/zinc/77/07/41/697770741.db2.gz PITYEQACPKEGCJ-VIFPVBQESA-N 0 0 183.251 0.535 20 30 ACEDRN C=CCOC(=O)Cc1cnn(C)c1 308424252 697770779 /nfs/dbraw/zinc/77/07/79/697770779.db2.gz VOWVTEAXXNDQLF-UHFFFAOYSA-N 0 0 180.207 0.692 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](CC)CO 308423266 697770785 /nfs/dbraw/zinc/77/07/85/697770785.db2.gz PNVRDYFCSPZMIU-IUCAKERBSA-N 0 0 183.251 0.485 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](CC)CO 308423265 697770934 /nfs/dbraw/zinc/77/09/34/697770934.db2.gz PNVRDYFCSPZMIU-DTWKUNHWSA-N 0 0 183.251 0.485 20 30 ACEDRN CC#CCCNC(=O)[C@H](CC)CO 308422838 697770956 /nfs/dbraw/zinc/77/09/56/697770956.db2.gz PITYEQACPKEGCJ-SECBINFHSA-N 0 0 183.251 0.535 20 30 ACEDRN C#CCNC(=O)[C@@](C)(OC)C1CC1 308424418 697771023 /nfs/dbraw/zinc/77/10/23/697771023.db2.gz QDIYOQNQVDULOS-JTQLQIEISA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)[C@](C)(OC)C1CC1 308424420 697771042 /nfs/dbraw/zinc/77/10/42/697771042.db2.gz QDIYOQNQVDULOS-SNVBAGLBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=S)N(CC)CCC#N 308423232 697771047 /nfs/dbraw/zinc/77/10/47/697771047.db2.gz PMJKQISIEMNDCL-UHFFFAOYSA-N 0 0 195.291 0.730 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](CC)CO 308423267 697771056 /nfs/dbraw/zinc/77/10/56/697771056.db2.gz PNVRDYFCSPZMIU-RKDXNWHRSA-N 0 0 183.251 0.485 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)COC 308423564 697771066 /nfs/dbraw/zinc/77/10/66/697771066.db2.gz PRTDFGPZFTXPLE-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CC(C)(C)NC(=O)C[C@H](C)OC 308424456 697771353 /nfs/dbraw/zinc/77/13/53/697771353.db2.gz QFBYQZPLIYPFSZ-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN CO[C@@](C)(C(=O)OCC#N)C1CC1 308428682 697771478 /nfs/dbraw/zinc/77/14/78/697771478.db2.gz SINMFFZUVKAQGU-SECBINFHSA-N 0 0 183.207 0.868 20 30 ACEDRN CC[C@@H](C)NN=C1CCN(C)C1=O 308428719 697771498 /nfs/dbraw/zinc/77/14/98/697771498.db2.gz SKLVWJJGDXAXIJ-SSDOTTSWSA-N 0 0 183.255 0.593 20 30 ACEDRN C#CCN(C)[C@H](CC)C(=O)OCC 308428674 697771544 /nfs/dbraw/zinc/77/15/44/697771544.db2.gz SIGOSISBHNRNIT-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CO[C@](C)(C(=O)OCC#N)C1CC1 308428683 697771554 /nfs/dbraw/zinc/77/15/54/697771554.db2.gz SINMFFZUVKAQGU-VIFPVBQESA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCN(C)[C@@H](CC)C(=O)OCC 308428675 697771556 /nfs/dbraw/zinc/77/15/56/697771556.db2.gz SIGOSISBHNRNIT-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN N#CCCCC(=O)NOCC(F)F 308427150 697771597 /nfs/dbraw/zinc/77/15/97/697771597.db2.gz XTIZJWZMQHUZBH-UHFFFAOYSA-N 0 0 192.165 0.993 20 30 ACEDRN C#CC(C)(C)NC(=O)C[C@@H](C)OC 308424455 697771610 /nfs/dbraw/zinc/77/16/10/697771610.db2.gz QFBYQZPLIYPFSZ-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN CC[C@H](C)NN=C1CCN(C)C1=O 308428720 697771653 /nfs/dbraw/zinc/77/16/53/697771653.db2.gz SKLVWJJGDXAXIJ-ZETCQYMHSA-N 0 0 183.255 0.593 20 30 ACEDRN CC[C@H](O)CNN=Cc1ncc[nH]1 308444645 697772084 /nfs/dbraw/zinc/77/20/84/697772084.db2.gz ATTZQFVHEUWRJD-ZETCQYMHSA-N 0 0 182.227 0.104 20 30 ACEDRN C#CC(=O)N[C@H](CCC)C(=O)OC 308429904 697772180 /nfs/dbraw/zinc/77/21/80/697772180.db2.gz SSDQHGOHOGRANY-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN COCCn1cc(C=NOC)cn1 308429449 697772185 /nfs/dbraw/zinc/77/21/85/697772185.db2.gz SRHODACXKLTLIX-UHFFFAOYSA-N 0 0 183.211 0.510 20 30 ACEDRN C#CCN(C)C(=O)[C@@](C)(O)CCC 308430411 697772271 /nfs/dbraw/zinc/77/22/71/697772271.db2.gz SYAWDQWTGIKOQO-JTQLQIEISA-N 0 0 183.251 0.629 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 308480456 697773293 /nfs/dbraw/zinc/77/32/93/697773293.db2.gz NCQJFBOQKCRPDX-RNFRBKRXSA-N 0 0 184.195 0.296 20 30 ACEDRN CC#CC(=O)N(C)[C@@H](C)C(=O)OC 308482367 697773358 /nfs/dbraw/zinc/77/33/58/697773358.db2.gz NRWDXNOAFNDYIC-ZETCQYMHSA-N 0 0 183.207 0.030 20 30 ACEDRN C=C(CO)C(=O)N(C)C[C@@H](C)OC 308483051 697773402 /nfs/dbraw/zinc/77/34/02/697773402.db2.gz OAXMNFPTKDJAFQ-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C#CCOC(=O)COCCCOC 308481679 697773418 /nfs/dbraw/zinc/77/34/18/697773418.db2.gz NLSRZUIQOHXTFZ-UHFFFAOYSA-N 0 0 186.207 0.216 20 30 ACEDRN C#CCN(C)C(=O)CCCC(C)=O 308482355 697773591 /nfs/dbraw/zinc/77/35/91/697773591.db2.gz NQRWXNCUCXWEIE-UHFFFAOYSA-N 0 0 181.235 0.837 20 30 ACEDRN COCCON=C(N)[C@@H]1CCCO1 308484218 697773932 /nfs/dbraw/zinc/77/39/32/697773932.db2.gz OJKPVCJMCJTORM-ZETCQYMHSA-N 0 0 188.227 0.101 20 30 ACEDRN CC[C@@H](CC#N)NCc1cnn(C)n1 308542891 697774761 /nfs/dbraw/zinc/77/47/61/697774761.db2.gz LNCABQIBTOXBMQ-QMMMGPOBSA-N 0 0 193.254 0.597 20 30 ACEDRN C=CCC[C@H](CO)[NH2+][C@H](C)C(=O)[O-] 320164121 697776719 /nfs/dbraw/zinc/77/67/19/697776719.db2.gz PLWAYTRXMLPMNG-HTQZYQBOSA-N 0 0 187.239 0.376 20 30 ACEDRN C=CCC[C@H](CO)[NH2+][C@@H](C)C(=O)[O-] 320164122 697776737 /nfs/dbraw/zinc/77/67/37/697776737.db2.gz PLWAYTRXMLPMNG-JGVFFNPUSA-N 0 0 187.239 0.376 20 30 ACEDRN C=CCC[C@@H](CO)[NH2+][C@H](C)C(=O)[O-] 320164123 697776880 /nfs/dbraw/zinc/77/68/80/697776880.db2.gz PLWAYTRXMLPMNG-SFYZADRCSA-N 0 0 187.239 0.376 20 30 ACEDRN C=CCC[C@@H](CO)[NH2+][C@@H](C)C(=O)[O-] 320164124 697777170 /nfs/dbraw/zinc/77/71/70/697777170.db2.gz PLWAYTRXMLPMNG-YUMQZZPRSA-N 0 0 187.239 0.376 20 30 ACEDRN Cc1nc(C(=O)NCCC#N)c(C)o1 336375847 697782052 /nfs/dbraw/zinc/78/20/52/697782052.db2.gz KMYSMHLFADQTKJ-UHFFFAOYSA-N 0 0 193.206 0.935 20 30 ACEDRN C=CCCC(=O)N[C@@H]1CC[C@H]1O 378704910 697783828 /nfs/dbraw/zinc/78/38/28/697783828.db2.gz MQGLONGLBCTNRS-HTQZYQBOSA-N 0 0 169.224 0.592 20 30 ACEDRN N#CCCCC(=O)N[C@@H]1CC[C@H]1O 378693935 697784175 /nfs/dbraw/zinc/78/41/75/697784175.db2.gz DGQMRBJQDGMBAH-HTQZYQBOSA-N 0 0 182.223 0.320 20 30 ACEDRN Cc1c[nH]nc1C=NNC[C@@H](C)O 378728202 697784554 /nfs/dbraw/zinc/78/45/54/697784554.db2.gz CBFNQQCITXQEOH-SSDOTTSWSA-N 0 0 182.227 0.022 20 30 ACEDRN Cc1c[nH]nc1C=NNC[C@H](C)O 378728206 697784804 /nfs/dbraw/zinc/78/48/04/697784804.db2.gz CBFNQQCITXQEOH-ZETCQYMHSA-N 0 0 182.227 0.022 20 30 ACEDRN C[C@H](O)CNN=Cc1nccs1 378750931 697785883 /nfs/dbraw/zinc/78/58/83/697785883.db2.gz ONSSYOQCTIZTDE-LURJTMIESA-N 0 0 185.252 0.447 20 30 ACEDRN C[C@@H](O)CNN=Cc1nccs1 378750932 697786230 /nfs/dbraw/zinc/78/62/30/697786230.db2.gz ONSSYOQCTIZTDE-ZCFIWIBFSA-N 0 0 185.252 0.447 20 30 ACEDRN C=CCC(F)(F)C(=O)NCCOC 378772956 697786658 /nfs/dbraw/zinc/78/66/58/697786658.db2.gz CYLHSVUIBWEDNT-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN C=CCOCCOC(=O)[C@@H](O)C=C 378786166 697787227 /nfs/dbraw/zinc/78/72/27/697787227.db2.gz KAWQVNCZOJPBKD-QMMMGPOBSA-N 0 0 186.207 0.279 20 30 ACEDRN CCc1cnc(C=NNCCO)s1 378782986 697787306 /nfs/dbraw/zinc/78/73/06/697787306.db2.gz IINJCNORVSDOKS-UHFFFAOYSA-N 0 0 199.279 0.621 20 30 ACEDRN C=CCC(F)(F)C(=O)NCCCO 378785679 697787373 /nfs/dbraw/zinc/78/73/73/697787373.db2.gz JREDHQRAKPDLIG-UHFFFAOYSA-N 0 0 193.193 0.696 20 30 ACEDRN C=CCOCCOC(=O)[C@H](O)C=C 378786162 697787407 /nfs/dbraw/zinc/78/74/07/697787407.db2.gz KAWQVNCZOJPBKD-MRVPVSSYSA-N 0 0 186.207 0.279 20 30 ACEDRN C#CCON=CC1(C)COC1 378797224 697787792 /nfs/dbraw/zinc/78/77/92/697787792.db2.gz RDAPNVITFDQGFX-UHFFFAOYSA-N 0 0 153.181 0.659 20 30 ACEDRN C#CCCS(=O)(=O)N(C)CC#CC 378792518 697787985 /nfs/dbraw/zinc/78/79/85/697787985.db2.gz NWDXGMVPFXKURU-UHFFFAOYSA-N 0 0 199.275 0.295 20 30 ACEDRN N#Cc1ccc(C=NNCCO)o1 378793091 697788070 /nfs/dbraw/zinc/78/80/70/697788070.db2.gz OFSIQJQXJNJAEF-UHFFFAOYSA-N 0 0 179.179 0.067 20 30 ACEDRN OCCNN=Cc1ccc(F)cc1 378799669 697788333 /nfs/dbraw/zinc/78/83/33/697788333.db2.gz SVSPLOHHBQLXHH-UHFFFAOYSA-N 0 0 182.198 0.742 20 30 ACEDRN COCC(=O)OCCOCCC#N 378846584 697788713 /nfs/dbraw/zinc/78/87/13/697788713.db2.gz AGLRZALJQXARIU-UHFFFAOYSA-N 0 0 187.195 0.106 20 30 ACEDRN Cc1sccc1C=NNCCO 378847498 697788766 /nfs/dbraw/zinc/78/87/66/697788766.db2.gz AWOLWNSEPBDCOH-UHFFFAOYSA-N 0 0 184.264 0.972 20 30 ACEDRN CC(=NNCCO)[C@H]1CCCO1 378846771 697788833 /nfs/dbraw/zinc/78/88/33/697788833.db2.gz AHGXRQLBTRAGHG-MRVPVSSYSA-N 0 0 172.228 0.123 20 30 ACEDRN CC(=NNCCO)[C@@H]1CCCO1 378846772 697788876 /nfs/dbraw/zinc/78/88/76/697788876.db2.gz AHGXRQLBTRAGHG-QMMMGPOBSA-N 0 0 172.228 0.123 20 30 ACEDRN C=CCNN=Cc1n[nH]cc1C 378847240 697788988 /nfs/dbraw/zinc/78/89/88/697788988.db2.gz APKLXCBREIDHAC-UHFFFAOYSA-N 0 0 164.212 0.828 20 30 ACEDRN CCO[C@@H]1CCCC1=NNCCO 378850638 697789410 /nfs/dbraw/zinc/78/94/10/697789410.db2.gz FADJTNXAAQNBAS-SECBINFHSA-N 0 0 186.255 0.513 20 30 ACEDRN CC(=NNCCO)c1csc(C)n1 378848094 697789430 /nfs/dbraw/zinc/78/94/30/697789430.db2.gz BJHIGLMVJCYCHP-UHFFFAOYSA-N 0 0 199.279 0.757 20 30 ACEDRN CCO[C@H]1CCCC1=NNCCO 378850639 697789432 /nfs/dbraw/zinc/78/94/32/697789432.db2.gz FADJTNXAAQNBAS-VIFPVBQESA-N 0 0 186.255 0.513 20 30 ACEDRN Cc1ccoc1C=NNCCO 378850616 697789458 /nfs/dbraw/zinc/78/94/58/697789458.db2.gz DZDJWLPGZGVAHO-UHFFFAOYSA-N 0 0 168.196 0.504 20 30 ACEDRN Cc1ccsc1C=NNCCO 378850599 697789471 /nfs/dbraw/zinc/78/94/71/697789471.db2.gz DYJHRTNPRAQREO-UHFFFAOYSA-N 0 0 184.264 0.972 20 30 ACEDRN CC(C)CNN=Cc1ccn(C)n1 378850412 697789489 /nfs/dbraw/zinc/78/94/89/697789489.db2.gz DUPOWVKKDFSTLS-UHFFFAOYSA-N 0 0 180.255 1.000 20 30 ACEDRN CC(=NNCCO)c1cscn1 378848309 697789527 /nfs/dbraw/zinc/78/95/27/697789527.db2.gz BQPNDKCAPFWQLK-UHFFFAOYSA-N 0 0 185.252 0.449 20 30 ACEDRN C#CCNC(=O)C(F)(F)CC=C 378848270 697789548 /nfs/dbraw/zinc/78/95/48/697789548.db2.gz BNKZIAXEZQHIRE-UHFFFAOYSA-N 0 0 173.162 0.947 20 30 ACEDRN COCCC(C)=NN[C@@H]1CCOC1 378851377 697789560 /nfs/dbraw/zinc/78/95/60/697789560.db2.gz FTZLLJNTCBJBBT-SECBINFHSA-N 0 0 186.255 0.777 20 30 ACEDRN COCCC(C)=NN[C@H]1CCOC1 378851379 697789579 /nfs/dbraw/zinc/78/95/79/697789579.db2.gz FTZLLJNTCBJBBT-VIFPVBQESA-N 0 0 186.255 0.777 20 30 ACEDRN C#CCOC(=O)c1cc(C=O)c[nH]1 378855072 697789985 /nfs/dbraw/zinc/78/99/85/697789985.db2.gz JMKDTIANPXOPRH-UHFFFAOYSA-N 0 0 177.159 0.617 20 30 ACEDRN CCOC1CC(=NOCC(N)=O)C1 378853500 697790131 /nfs/dbraw/zinc/79/01/31/697790131.db2.gz HVUGHIOQRNFNHP-UHFFFAOYSA-N 0 0 186.211 0.043 20 30 ACEDRN C=CCC(F)(F)C(=O)NC[C@@H](C)O 378853661 697790230 /nfs/dbraw/zinc/79/02/30/697790230.db2.gz IBDAVXQEZUJDIZ-ZCFIWIBFSA-N 0 0 193.193 0.695 20 30 ACEDRN CN(CCC#N)CCOCCC#N 378854489 697790270 /nfs/dbraw/zinc/79/02/70/697790270.db2.gz IYRKAEJCANMWDG-UHFFFAOYSA-N 0 0 181.239 0.762 20 30 ACEDRN CCCCC(COC)=NNCCO 378855581 697790458 /nfs/dbraw/zinc/79/04/58/697790458.db2.gz JZFBJHZZXBCFIG-UHFFFAOYSA-N 0 0 188.271 0.761 20 30 ACEDRN Cc1ccc(C=NNCCO)o1 378858865 697790476 /nfs/dbraw/zinc/79/04/76/697790476.db2.gz NAEFXPVVUMTFSW-UHFFFAOYSA-N 0 0 168.196 0.504 20 30 ACEDRN CC(=NNCCO)c1occc1C 378857101 697790505 /nfs/dbraw/zinc/79/05/05/697790505.db2.gz LHHISHLHVXWOSW-UHFFFAOYSA-N 0 0 182.223 0.894 20 30 ACEDRN CC(=NNCCO)c1nccs1 378856276 697790520 /nfs/dbraw/zinc/79/05/20/697790520.db2.gz KOSSYLOEQQVWNS-UHFFFAOYSA-N 0 0 185.252 0.449 20 30 ACEDRN COCCON=CC1(C)COC1 378856634 697790547 /nfs/dbraw/zinc/79/05/47/697790547.db2.gz KVKVFUMXCLKNAY-UHFFFAOYSA-N 0 0 173.212 0.672 20 30 ACEDRN CC(CC1CC1)=NNCCO 378859710 697790594 /nfs/dbraw/zinc/79/05/94/697790594.db2.gz NSVDNJZPJWPMPT-UHFFFAOYSA-N 0 0 156.229 0.744 20 30 ACEDRN Cc1cc(C=NNCCO)sn1 378856903 697790626 /nfs/dbraw/zinc/79/06/26/697790626.db2.gz LCUFXEYONXJLHQ-UHFFFAOYSA-N 0 0 185.252 0.367 20 30 ACEDRN CC(=NNCCO)c1ccc(C)o1 378858790 697790637 /nfs/dbraw/zinc/79/06/37/697790637.db2.gz MYPCHYYHXBHRBM-UHFFFAOYSA-N 0 0 182.223 0.894 20 30 ACEDRN Cc1c[nH]nc1C=NNCC(F)F 378857258 697790648 /nfs/dbraw/zinc/79/06/48/697790648.db2.gz LKXGGHFNRKKJKJ-UHFFFAOYSA-N 0 0 188.181 0.907 20 30 ACEDRN Cn1ncc(C=NNCC(F)F)n1 378856670 697790663 /nfs/dbraw/zinc/79/06/63/697790663.db2.gz KWHDNAGFDJBVRR-UHFFFAOYSA-N 0 0 189.169 0.004 20 30 ACEDRN CC(=NNCCO)c1c[nH]nc1C 378858296 697790683 /nfs/dbraw/zinc/79/06/83/697790683.db2.gz MKVWBRCMYKTLBG-UHFFFAOYSA-N 0 0 182.227 0.024 20 30 ACEDRN OCCNN=Cc1cccc(O)c1 378856877 697790691 /nfs/dbraw/zinc/79/06/91/697790691.db2.gz LBBIPKYOHUTDDS-UHFFFAOYSA-N 0 0 180.207 0.308 20 30 ACEDRN CCc1nc(C=NNCCO)cs1 378858244 697790696 /nfs/dbraw/zinc/79/06/96/697790696.db2.gz MIVZGVJWBPDBDL-UHFFFAOYSA-N 0 0 199.279 0.621 20 30 ACEDRN OCCNN=Cc1ccsc1 378859673 697790773 /nfs/dbraw/zinc/79/07/73/697790773.db2.gz NRILJRXFSLTVAS-UHFFFAOYSA-N 0 0 170.237 0.664 20 30 ACEDRN C#CCON=Cc1c(C)nn(C)c1N 378858663 697790813 /nfs/dbraw/zinc/79/08/13/697790813.db2.gz MUZPDUMVRXXUMJ-UHFFFAOYSA-N 0 0 192.222 0.294 20 30 ACEDRN CON=Cc1cc(C(=O)OC)no1 378858103 697790851 /nfs/dbraw/zinc/79/08/51/697790851.db2.gz MGJJVYLIQIMWAO-UHFFFAOYSA-N 0 0 184.151 0.442 20 30 ACEDRN C=CCC(F)(F)C(=O)N[C@@H](C)CO 378855627 697790886 /nfs/dbraw/zinc/79/08/86/697790886.db2.gz KBDXNVBHPUHZHL-LURJTMIESA-N 0 0 193.193 0.695 20 30 ACEDRN COCCC(C)=NN[C@H](C)CO 378860632 697791027 /nfs/dbraw/zinc/79/10/27/697791027.db2.gz PGMHRILMBRGUTJ-MRVPVSSYSA-N 0 0 174.244 0.369 20 30 ACEDRN CNC(=S)NN=C(C)CCCO 378859929 697791067 /nfs/dbraw/zinc/79/10/67/697791067.db2.gz NWZAPYGWOMIZSP-UHFFFAOYSA-N 0 0 189.284 0.229 20 30 ACEDRN C#CCCNC(=O)C1(C(C)=O)CC1 378860032 697791042 /nfs/dbraw/zinc/79/10/42/697791042.db2.gz OCBNONMZQYGHJS-UHFFFAOYSA-N 0 0 179.219 0.495 20 30 ACEDRN COCCN(C)N=CC1(C)COC1 378860274 697791058 /nfs/dbraw/zinc/79/10/58/697791058.db2.gz OOVBCTRDSPUMSM-UHFFFAOYSA-N 0 0 186.255 0.587 20 30 ACEDRN Cc1ncsc1C=NNCCO 378860206 697791116 /nfs/dbraw/zinc/79/11/16/697791116.db2.gz OKSXPYSFVGKNDD-UHFFFAOYSA-N 0 0 185.252 0.367 20 30 ACEDRN Cc1cc(C=NNCCO)c(C)[nH]1 378859959 697791121 /nfs/dbraw/zinc/79/11/21/697791121.db2.gz NYJRYIPEEBYCAI-UHFFFAOYSA-N 0 0 181.239 0.547 20 30 ACEDRN COCCC(C)=NN[C@@H](C)CO 378860633 697791187 /nfs/dbraw/zinc/79/11/87/697791187.db2.gz PGMHRILMBRGUTJ-QMMMGPOBSA-N 0 0 174.244 0.369 20 30 ACEDRN Cc1ccc(C=NNCCO)cn1 378862286 697791565 /nfs/dbraw/zinc/79/15/65/697791565.db2.gz SPOXYWAVUSAHAJ-UHFFFAOYSA-N 0 0 179.223 0.306 20 30 ACEDRN C=CCOCCN[C@]1(C)CCOC1=O 378863110 697791583 /nfs/dbraw/zinc/79/15/83/697791583.db2.gz UVZQMUVHTNMQLJ-SNVBAGLBSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCOCCN[C@@]1(C)CCOC1=O 378863109 697791631 /nfs/dbraw/zinc/79/16/31/697791631.db2.gz UVZQMUVHTNMQLJ-JTQLQIEISA-N 0 0 199.250 0.484 20 30 ACEDRN C#CCON=C(C)CCCO 378862765 697791644 /nfs/dbraw/zinc/79/16/44/697791644.db2.gz UIBGXXXNIPLRRX-UHFFFAOYSA-N 0 0 155.197 0.785 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1nccs1 378863530 697791729 /nfs/dbraw/zinc/79/17/29/697791729.db2.gz VRVXIYPCEWAIQJ-ZETCQYMHSA-N 0 0 197.263 0.856 20 30 ACEDRN Cn1nncc1N=NC1CCOC1 378862215 697791796 /nfs/dbraw/zinc/79/17/96/697791796.db2.gz SMZGCWVCDBVDDP-UHFFFAOYSA-N 0 0 181.199 0.003 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1nccs1 378863529 697791814 /nfs/dbraw/zinc/79/18/14/697791814.db2.gz VRVXIYPCEWAIQJ-SSDOTTSWSA-N 0 0 197.263 0.856 20 30 ACEDRN C=CCC(F)(F)C(=O)OCCO 378865339 697792111 /nfs/dbraw/zinc/79/21/11/697792111.db2.gz ZCRZJTUVFHSKJQ-UHFFFAOYSA-N 0 0 180.150 0.733 20 30 ACEDRN C#CCOCSc1nncn1C 378865246 697792164 /nfs/dbraw/zinc/79/21/64/697792164.db2.gz YWTRJGSOMLCTAJ-UHFFFAOYSA-N 0 0 183.236 0.515 20 30 ACEDRN CC(CCCO)=NNCC(F)F 378864111 697792171 /nfs/dbraw/zinc/79/21/71/697792171.db2.gz WWGZVKSSOPWCSI-UHFFFAOYSA-N 0 0 180.198 0.990 20 30 ACEDRN C#CCCS(=O)(=O)N(C)CCF 378865673 697792274 /nfs/dbraw/zinc/79/22/74/697792274.db2.gz ZWPJMCOVYXHKAD-UHFFFAOYSA-N 0 0 193.243 0.241 20 30 ACEDRN OCCNN=Cc1ccccc1F 378864067 697792346 /nfs/dbraw/zinc/79/23/46/697792346.db2.gz WUIOTLRQKHXTLY-UHFFFAOYSA-N 0 0 182.198 0.742 20 30 ACEDRN Cn1ncc(C=NOC2CCC2)c1N 378865173 697792438 /nfs/dbraw/zinc/79/24/38/697792438.db2.gz YSPPHGWCDDPMMX-UHFFFAOYSA-N 0 0 194.238 0.905 20 30 ACEDRN C[C@@H](O)CNN=C1CC(C(F)F)C1 378866617 697792658 /nfs/dbraw/zinc/79/26/58/697792658.db2.gz CBTRPNGNTDCMKI-LWOQYNTDSA-N 0 0 192.209 0.988 20 30 ACEDRN C[C@@H](O)CNN=Cc1cccnc1 378867937 697792697 /nfs/dbraw/zinc/79/26/97/697792697.db2.gz GLINLWZEGYBQMD-MRVPVSSYSA-N 0 0 179.223 0.386 20 30 ACEDRN Cc1cc(C=NNC[C@H](C)O)sn1 378866136 697792705 /nfs/dbraw/zinc/79/27/05/697792705.db2.gz AZPJTFNZHHLGPF-ZETCQYMHSA-N 0 0 199.279 0.756 20 30 ACEDRN C=CCC(C)(C)C(=O)NOCCO 378866160 697792734 /nfs/dbraw/zinc/79/27/34/697792734.db2.gz BBHLHYPPJQXFHR-UHFFFAOYSA-N 0 0 187.239 0.629 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cscn1 378866096 697792743 /nfs/dbraw/zinc/79/27/43/697792743.db2.gz AXIOCTKDIQIJSM-LURJTMIESA-N 0 0 199.279 0.838 20 30 ACEDRN C[C@H](O)CNN=C1CC(C(F)F)C1 378866618 697792788 /nfs/dbraw/zinc/79/27/88/697792788.db2.gz CBTRPNGNTDCMKI-ZBHICJROSA-N 0 0 192.209 0.988 20 30 ACEDRN C[C@H](O)CNN=Cc1cccnc1 378867938 697792896 /nfs/dbraw/zinc/79/28/96/697792896.db2.gz GLINLWZEGYBQMD-QMMMGPOBSA-N 0 0 179.223 0.386 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cscn1 378866097 697792961 /nfs/dbraw/zinc/79/29/61/697792961.db2.gz AXIOCTKDIQIJSM-ZCFIWIBFSA-N 0 0 199.279 0.838 20 30 ACEDRN Cc1cc(C=NNC[C@@H](C)O)sn1 378866135 697793003 /nfs/dbraw/zinc/79/30/03/697793003.db2.gz AZPJTFNZHHLGPF-SSDOTTSWSA-N 0 0 199.279 0.756 20 30 ACEDRN C[C@@H](O)CNN=CC1CCOCC1 378868929 697793236 /nfs/dbraw/zinc/79/32/36/697793236.db2.gz ITJVSEBVGAAFJQ-MRVPVSSYSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cc[nH]n1 378870360 697793303 /nfs/dbraw/zinc/79/33/03/697793303.db2.gz MDPXAWAPUUKVGE-ZCFIWIBFSA-N 0 0 182.227 0.104 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1nccs1 378868822 697793333 /nfs/dbraw/zinc/79/33/33/697793333.db2.gz IMTRDGGXCAEMDC-ZCFIWIBFSA-N 0 0 199.279 0.838 20 30 ACEDRN C[C@@H](O)CNN=Cc1cc[nH]c1 378869124 697793351 /nfs/dbraw/zinc/79/33/51/697793351.db2.gz JFAUQWQNBJVOTL-SSDOTTSWSA-N 0 0 167.212 0.319 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1ccco1 378868897 697793391 /nfs/dbraw/zinc/79/33/91/697793391.db2.gz IRSOKBCXWOSYCW-SSDOTTSWSA-N 0 0 182.223 0.974 20 30 ACEDRN CC(=NNC[C@H](C)O)c1nccs1 378868821 697793402 /nfs/dbraw/zinc/79/34/02/697793402.db2.gz IMTRDGGXCAEMDC-LURJTMIESA-N 0 0 199.279 0.838 20 30 ACEDRN CC(=NNC[C@H](C)O)c1ccco1 378868898 697793430 /nfs/dbraw/zinc/79/34/30/697793430.db2.gz IRSOKBCXWOSYCW-ZETCQYMHSA-N 0 0 182.223 0.974 20 30 ACEDRN CC(=NNC[C@H](C)O)c1cc[nH]n1 378870359 697793419 /nfs/dbraw/zinc/79/34/19/697793419.db2.gz MDPXAWAPUUKVGE-LURJTMIESA-N 0 0 182.227 0.104 20 30 ACEDRN C[C@H](O)CNN=CC1CCOCC1 378868930 697793526 /nfs/dbraw/zinc/79/35/26/697793526.db2.gz ITJVSEBVGAAFJQ-QMMMGPOBSA-N 0 0 186.255 0.369 20 30 ACEDRN C[C@H](O)CNN=Cc1cc[nH]c1 378869125 697793569 /nfs/dbraw/zinc/79/35/69/697793569.db2.gz JFAUQWQNBJVOTL-ZETCQYMHSA-N 0 0 167.212 0.319 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccccc1 378875526 697794525 /nfs/dbraw/zinc/79/45/25/697794525.db2.gz ZIODDZXDSKRJMG-SECBINFHSA-N 0 0 178.235 0.991 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1ccoc1 378875417 697794579 /nfs/dbraw/zinc/79/45/79/697794579.db2.gz ZBEIBRBKVQCELV-SSDOTTSWSA-N 0 0 182.223 0.974 20 30 ACEDRN CCCCNN=C1COCCOC1 378875766 697794588 /nfs/dbraw/zinc/79/45/88/697794588.db2.gz ZXCHJKLOKHISFV-UHFFFAOYSA-N 0 0 186.255 0.779 20 30 ACEDRN CC(C)OCCON=C1COC1 378873996 697794592 /nfs/dbraw/zinc/79/45/92/697794592.db2.gz VQFLHHZRUHXHMW-UHFFFAOYSA-N 0 0 173.212 0.814 20 30 ACEDRN C[C@H](O)CNN=Cc1ccccc1 378875527 697794606 /nfs/dbraw/zinc/79/46/06/697794606.db2.gz ZIODDZXDSKRJMG-VIFPVBQESA-N 0 0 178.235 0.991 20 30 ACEDRN CC(=NNC[C@H](C)O)c1ccoc1 378875418 697794643 /nfs/dbraw/zinc/79/46/43/697794643.db2.gz ZBEIBRBKVQCELV-ZETCQYMHSA-N 0 0 182.223 0.974 20 30 ACEDRN CC(=NNCCO)c1ccc[nH]1 378906148 697795057 /nfs/dbraw/zinc/79/50/57/697795057.db2.gz GSFZABCCLQWKAC-UHFFFAOYSA-N 0 0 167.212 0.321 20 30 ACEDRN C=C(CO)C(=O)NCCCF 378925383 697795059 /nfs/dbraw/zinc/79/50/59/697795059.db2.gz RUZFPXWXLMUDRG-UHFFFAOYSA-N 0 0 161.176 0.011 20 30 ACEDRN CCN(CC)C(=O)C=NOC 378925878 697795236 /nfs/dbraw/zinc/79/52/36/697795236.db2.gz SCIRCHRDFBKPPL-UHFFFAOYSA-N 0 0 158.201 0.487 20 30 ACEDRN CON=Cc1cn(C)nc1C 378931541 697795281 /nfs/dbraw/zinc/79/52/81/697795281.db2.gz XAJBTMINLHZYRI-UHFFFAOYSA-N 0 0 153.185 0.709 20 30 ACEDRN CCCNN=C1CCOC1 378964478 697795690 /nfs/dbraw/zinc/79/56/90/697795690.db2.gz PTVFQLAMFOTGPC-UHFFFAOYSA-N 0 0 142.202 0.762 20 30 ACEDRN C#CCOC(=O)COCCC 378963137 697795759 /nfs/dbraw/zinc/79/57/59/697795759.db2.gz ZRNOTDAGUVMOPF-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN CCCC(C)=NOCC(N)=O 378958012 697795899 /nfs/dbraw/zinc/79/58/99/697795899.db2.gz VZUHIBLJAUFRTB-UHFFFAOYSA-N 0 0 158.201 0.664 20 30 ACEDRN CCN(C)C(=O)C=NOC 378975379 697796462 /nfs/dbraw/zinc/79/64/62/697796462.db2.gz QULYYRYCYBFGAC-UHFFFAOYSA-N 0 0 144.174 0.097 20 30 ACEDRN C#CCOC(=O)[C@@H](C)OCC 378974056 697796508 /nfs/dbraw/zinc/79/65/08/697796508.db2.gz LVXZWQWGTCEMPG-SSDOTTSWSA-N 0 0 156.181 0.588 20 30 ACEDRN C#CCOC(=O)[C@H](C)OCC 378974057 697796524 /nfs/dbraw/zinc/79/65/24/697796524.db2.gz LVXZWQWGTCEMPG-ZETCQYMHSA-N 0 0 156.181 0.588 20 30 ACEDRN C[NH+](C)CCO[N-]C(=O)C(C)(C)C#N 379008737 697796751 /nfs/dbraw/zinc/79/67/51/697796751.db2.gz JJOUCACRJGLFHZ-UHFFFAOYSA-N 0 0 199.254 0.146 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(=C)C 378980604 697796767 /nfs/dbraw/zinc/79/67/67/697796767.db2.gz RQFOQLPUJSPFDF-SSDOTTSWSA-N 0 0 156.181 0.653 20 30 ACEDRN CC[C@H](C#N)C(=O)[N-]OCC[NH+](C)C 379011086 697796918 /nfs/dbraw/zinc/79/69/18/697796918.db2.gz MELKYTRMOBOGHY-MRVPVSSYSA-N 0 0 199.254 0.146 20 30 ACEDRN CC[C@@H](C#N)C(=O)[N-]OCC[NH+](C)C 379011087 697796986 /nfs/dbraw/zinc/79/69/86/697796986.db2.gz MELKYTRMOBOGHY-QMMMGPOBSA-N 0 0 199.254 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(=C)C 378980605 697796996 /nfs/dbraw/zinc/79/69/96/697796996.db2.gz RQFOQLPUJSPFDF-ZETCQYMHSA-N 0 0 156.181 0.653 20 30 ACEDRN CON=Cc1ccc(CO)o1 379040503 697797046 /nfs/dbraw/zinc/79/70/46/697797046.db2.gz UIJOZWJQJWYYJG-UHFFFAOYSA-N 0 0 155.153 0.752 20 30 ACEDRN COC/C=C/C(=O)OCC#N 378986119 697797064 /nfs/dbraw/zinc/79/70/64/697797064.db2.gz XNGRDPUISLMYCC-NSCUHMNNSA-N 0 0 155.153 0.256 20 30 ACEDRN COCCCC(=O)OCC#N 378979930 697797066 /nfs/dbraw/zinc/79/70/66/697797066.db2.gz RAJQFEUHMGSIRZ-UHFFFAOYSA-N 0 0 157.169 0.480 20 30 ACEDRN COC/C=C\C(=O)OCC#N 378986118 697797096 /nfs/dbraw/zinc/79/70/96/697797096.db2.gz XNGRDPUISLMYCC-IHWYPQMZSA-N 0 0 155.153 0.256 20 30 ACEDRN C=C[C@H](O)C(=O)OCC1CC1 379190169 697799541 /nfs/dbraw/zinc/79/95/41/697799541.db2.gz TYTJFBSVIGNPHA-ZETCQYMHSA-N 0 0 156.181 0.487 20 30 ACEDRN C=CCCOC(=O)[C@H](O)C=C 379197599 697799897 /nfs/dbraw/zinc/79/98/97/697799897.db2.gz XBOFZRYBDZLUJU-SSDOTTSWSA-N 0 0 156.181 0.653 20 30 ACEDRN C=CCCOC(=O)[C@@H](O)C=C 379197600 697799909 /nfs/dbraw/zinc/79/99/09/697799909.db2.gz XBOFZRYBDZLUJU-ZETCQYMHSA-N 0 0 156.181 0.653 20 30 ACEDRN CC[C@H](C)NC(=O)C=NOC 379187060 697799937 /nfs/dbraw/zinc/79/99/37/697799937.db2.gz RVKMDFCWSODNQN-LURJTMIESA-N 0 0 158.201 0.533 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC1CC1 379190167 697799957 /nfs/dbraw/zinc/79/99/57/697799957.db2.gz TYTJFBSVIGNPHA-SSDOTTSWSA-N 0 0 156.181 0.487 20 30 ACEDRN CC[C@@H](C)NC(=O)C=NOC 379187061 697799968 /nfs/dbraw/zinc/79/99/68/697799968.db2.gz RVKMDFCWSODNQN-ZCFIWIBFSA-N 0 0 158.201 0.533 20 30 ACEDRN CON(C)C(=O)CCCC#N 379227443 697800189 /nfs/dbraw/zinc/80/01/89/697800189.db2.gz NEHLVFGZPJZMTO-UHFFFAOYSA-N 0 0 156.185 0.700 20 30 ACEDRN C(=NNC1CC1)c1cc[nH]n1 379227055 697800382 /nfs/dbraw/zinc/80/03/82/697800382.db2.gz MUOCRGKBYLAGLU-UHFFFAOYSA-N 0 0 150.185 0.496 20 30 ACEDRN C#CCCOC(=O)COCC 379233258 697800655 /nfs/dbraw/zinc/80/06/55/697800655.db2.gz QEVMUPXCJRYLPT-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN C[C@@H]1C[C@H]1C=NOCC(N)=O 379241783 697800892 /nfs/dbraw/zinc/80/08/92/697800892.db2.gz XKHRZDNYMVACJG-RITPCOANSA-N 0 0 156.185 0.130 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NOCC(N)=O 379241782 697800961 /nfs/dbraw/zinc/80/09/61/697800961.db2.gz XKHRZDNYMVACJG-PHDIDXHHSA-N 0 0 156.185 0.130 20 30 ACEDRN C[C@H]1C[C@H]1C=NOCC(N)=O 379241784 697800974 /nfs/dbraw/zinc/80/09/74/697800974.db2.gz XKHRZDNYMVACJG-WDSKDSINSA-N 0 0 156.185 0.130 20 30 ACEDRN C[C@H]1C[C@@H]1C=NOCC(N)=O 379241781 697801038 /nfs/dbraw/zinc/80/10/38/697801038.db2.gz XKHRZDNYMVACJG-NTSWFWBYSA-N 0 0 156.185 0.130 20 30 ACEDRN CCON=Cc1cnnn1C 379247961 697801049 /nfs/dbraw/zinc/80/10/49/697801049.db2.gz CJXKIMHSOCXJBD-UHFFFAOYSA-N 0 0 154.173 0.186 20 30 ACEDRN N#CCSCC(=O)OCCF 379238811 697801110 /nfs/dbraw/zinc/80/11/10/697801110.db2.gz VDSXMJUQTVLPOI-UHFFFAOYSA-N 0 0 177.200 0.756 20 30 ACEDRN CC#CC(=O)NOC/C=C\Cl 379239981 697801150 /nfs/dbraw/zinc/80/11/50/697801150.db2.gz WDIDPLDWNBDMCV-HYXAFXHYSA-N 0 0 173.599 0.810 20 30 ACEDRN CO[C@@H](C)CC(=O)OCC#N 379254965 697801930 /nfs/dbraw/zinc/80/19/30/697801930.db2.gz IJKNAIZDZFERBU-LURJTMIESA-N 0 0 157.169 0.478 20 30 ACEDRN CO[C@H](C)CC(=O)OCC#N 379254966 697801940 /nfs/dbraw/zinc/80/19/40/697801940.db2.gz IJKNAIZDZFERBU-ZCFIWIBFSA-N 0 0 157.169 0.478 20 30 ACEDRN CON=Cc1c(C)cnn1C 379260763 697802203 /nfs/dbraw/zinc/80/22/03/697802203.db2.gz MNBZPPJDEUCMAN-UHFFFAOYSA-N 0 0 153.185 0.709 20 30 ACEDRN CC(C)OCC(=O)OCC#N 379267880 697802262 /nfs/dbraw/zinc/80/22/62/697802262.db2.gz SNQNSUOMMIHANZ-UHFFFAOYSA-N 0 0 157.169 0.478 20 30 ACEDRN C#CCON=Cc1cc[nH]n1 379259302 697802386 /nfs/dbraw/zinc/80/23/86/697802386.db2.gz LLVOYLGJZVIDDG-UHFFFAOYSA-N 0 0 149.153 0.393 20 30 ACEDRN CCON=Cc1cnccn1 379263431 697802662 /nfs/dbraw/zinc/80/26/62/697802662.db2.gz OYTKMXQGUAUBCM-UHFFFAOYSA-N 0 0 151.169 0.847 20 30 ACEDRN C=CCNN=Cc1ncc[nH]1 379276448 697802845 /nfs/dbraw/zinc/80/28/45/697802845.db2.gz ZWFAVIYLKDYNGA-UHFFFAOYSA-N 0 0 150.185 0.519 20 30 ACEDRN CCON=Cc1cn(C)cn1 379295845 697803534 /nfs/dbraw/zinc/80/35/34/697803534.db2.gz MSICGEWCIZPRNK-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN CC[C@@H](OC)C(=O)OCC#N 379302300 697803643 /nfs/dbraw/zinc/80/36/43/697803643.db2.gz QBVXSOKYCRLKQO-ZCFIWIBFSA-N 0 0 157.169 0.478 20 30 ACEDRN C=CCCS(=O)(=O)N(C)OC 379290199 697803725 /nfs/dbraw/zinc/80/37/25/697803725.db2.gz JJCACNPMZOLRHO-UHFFFAOYSA-N 0 0 179.241 0.386 20 30 ACEDRN CCn1cc(C=NOC)cn1 379292911 697803783 /nfs/dbraw/zinc/80/37/83/697803783.db2.gz LDNHKOZHSQINKG-UHFFFAOYSA-N 0 0 153.185 0.883 20 30 ACEDRN COCCN(C)N=CC1CC1 379298123 697803843 /nfs/dbraw/zinc/80/38/43/697803843.db2.gz NYCKGMFEJCLPLC-UHFFFAOYSA-N 0 0 156.229 0.960 20 30 ACEDRN C#CCCCC(=O)OCCO 379309750 697803858 /nfs/dbraw/zinc/80/38/58/697803858.db2.gz YXBBAXVCSNDYAA-UHFFFAOYSA-N 0 0 156.181 0.325 20 30 ACEDRN CC[C@H](OC)C(=O)OCC#N 379302299 697803901 /nfs/dbraw/zinc/80/39/01/697803901.db2.gz QBVXSOKYCRLKQO-LURJTMIESA-N 0 0 157.169 0.478 20 30 ACEDRN CCN(C(=O)C=NOC)C(C)C 379311523 697804870 /nfs/dbraw/zinc/80/48/70/697804870.db2.gz NGKOLEYBIRHUIT-UHFFFAOYSA-N 0 0 172.228 0.876 20 30 ACEDRN CCC(N)=NOCC#CCOC 379311715 697804877 /nfs/dbraw/zinc/80/48/77/697804877.db2.gz PUYGICKDYVDQRG-UHFFFAOYSA-N 0 0 170.212 0.545 20 30 ACEDRN C=C(CO)C(=O)NC(C)(C)CC 379311676 697804959 /nfs/dbraw/zinc/80/49/59/697804959.db2.gz PHQBQJVIKXKSIG-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN CC#CCOC(=O)[C@@H](CC)OC 379311400 697805065 /nfs/dbraw/zinc/80/50/65/697805065.db2.gz LNJJRJNZDQBHEH-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C[C@@H]1OCCC1=Nn1cnnc1 379311434 697805101 /nfs/dbraw/zinc/80/51/01/697805101.db2.gz LYFIUGSVJIGIRD-LURJTMIESA-N 0 0 166.184 0.291 20 30 ACEDRN CC#CCOC(=O)[C@H](CC)OC 379311401 697805149 /nfs/dbraw/zinc/80/51/49/697805149.db2.gz LNJJRJNZDQBHEH-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CCNC(=O)N(C)CC(C)C 379312187 697805722 /nfs/dbraw/zinc/80/57/22/697805722.db2.gz WWDKSYHRMKXYGQ-UHFFFAOYSA-N 0 0 168.240 0.917 20 30 ACEDRN C#CCNC(=S)N(CC)C1CC1 379312153 697805730 /nfs/dbraw/zinc/80/57/30/697805730.db2.gz WLFHQLWMEYWRGS-UHFFFAOYSA-N 0 0 182.292 0.978 20 30 ACEDRN C#CCOCCOC(=O)C(C)C 379312573 697806271 /nfs/dbraw/zinc/80/62/71/697806271.db2.gz AYOGVOKTNJJWED-UHFFFAOYSA-N 0 0 170.208 0.835 20 30 ACEDRN C#CCCS(=O)(=O)N(C)CCC 379312313 697806471 /nfs/dbraw/zinc/80/64/71/697806471.db2.gz YPEOVBBHYGFXHU-UHFFFAOYSA-N 0 0 189.280 0.681 20 30 ACEDRN C#CC(=O)NC[C@@H](O)[C@@H](C)CC 379314074 697807577 /nfs/dbraw/zinc/80/75/77/697807577.db2.gz LDXMPIROIPVXLC-JGVFFNPUSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CCONC(=O)CC1(C)CC1 379314634 697808536 /nfs/dbraw/zinc/80/85/36/697808536.db2.gz ORDIMINYPVJERT-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN C#CC(=O)NC[C@H](O)[C@H](C)CC 379314075 697807932 /nfs/dbraw/zinc/80/79/32/697807932.db2.gz LDXMPIROIPVXLC-SFYZADRCSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC(=O)NC[C@@H](O)[C@H](C)CC 379314073 697807996 /nfs/dbraw/zinc/80/79/96/697807996.db2.gz LDXMPIROIPVXLC-HTQZYQBOSA-N 0 0 169.224 0.143 20 30 ACEDRN C#CC(=O)NC[C@H](O)[C@@H](C)CC 379314076 697808006 /nfs/dbraw/zinc/80/80/06/697808006.db2.gz LDXMPIROIPVXLC-YUMQZZPRSA-N 0 0 169.224 0.143 20 30 ACEDRN CC(C)(O)CC(=O)NCCC#N 379314351 697808243 /nfs/dbraw/zinc/80/82/43/697808243.db2.gz MXRMMCWFJBRDEL-UHFFFAOYSA-N 0 0 170.212 0.177 20 30 ACEDRN C[C@H](C#N)CNN=C1CCOC1 379314307 697808279 /nfs/dbraw/zinc/80/82/79/697808279.db2.gz MQGBOEZLCRXEIU-SSDOTTSWSA-N 0 0 167.212 0.512 20 30 ACEDRN C[C@@H](C#N)CNN=C1CCOC1 379314308 697808583 /nfs/dbraw/zinc/80/85/83/697808583.db2.gz MQGBOEZLCRXEIU-ZETCQYMHSA-N 0 0 167.212 0.512 20 30 ACEDRN C#CCCS(=O)(=O)NCC(C)C 379314980 697809058 /nfs/dbraw/zinc/80/90/58/697809058.db2.gz QXVVGXTYOMJWQY-UHFFFAOYSA-N 0 0 189.280 0.585 20 30 ACEDRN CC[C@H](C)C(C)=NOCC(N)=O 379316050 697809474 /nfs/dbraw/zinc/80/94/74/697809474.db2.gz WLKBGTRCIOQHGK-LURJTMIESA-N 0 0 172.228 0.910 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H](O)C(C)C 379316011 697809871 /nfs/dbraw/zinc/80/98/71/697809871.db2.gz WEXIWPWKRJZFKG-SSDOTTSWSA-N 0 0 191.658 0.872 20 30 ACEDRN CC[C@@H](C)C(C)=NOCC(N)=O 379316051 697809993 /nfs/dbraw/zinc/80/99/93/697809993.db2.gz WLKBGTRCIOQHGK-ZCFIWIBFSA-N 0 0 172.228 0.910 20 30 ACEDRN C#CC(=O)NCCCOC(C)C 379316070 697810045 /nfs/dbraw/zinc/81/00/45/697810045.db2.gz WQRISNJAFDVJKC-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C[C@@H](C#N)OC(=O)C(C)(C)CO 379316451 697810254 /nfs/dbraw/zinc/81/02/54/697810254.db2.gz YYMGHWKBVPHJCL-LURJTMIESA-N 0 0 171.196 0.460 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC=C 379316450 697810317 /nfs/dbraw/zinc/81/03/17/697810317.db2.gz YYEQDZCMLZYYKC-QMMMGPOBSA-N 0 0 166.224 0.836 20 30 ACEDRN C#CCNS(=O)(=O)C[C@@H](C)CC 379316490 697810323 /nfs/dbraw/zinc/81/03/23/697810323.db2.gz ZHTMOQAUWMUKDX-QMMMGPOBSA-N 0 0 189.280 0.585 20 30 ACEDRN C[C@@H](CO)NN=Cc1cc[nH]c1 379316425 697810490 /nfs/dbraw/zinc/81/04/90/697810490.db2.gz YUEGPPLBXNDULP-ZETCQYMHSA-N 0 0 167.212 0.319 20 30 ACEDRN C[C@H](CO)NN=Cc1cc[nH]c1 379316424 697810568 /nfs/dbraw/zinc/81/05/68/697810568.db2.gz YUEGPPLBXNDULP-SSDOTTSWSA-N 0 0 167.212 0.319 20 30 ACEDRN C=CCNC(=O)[C@H](C)OC(C)=O 379316194 697810589 /nfs/dbraw/zinc/81/05/89/697810589.db2.gz XJDUGXWRAKABQN-LURJTMIESA-N 0 0 171.196 0.240 20 30 ACEDRN C=CCNC(=O)[C@@H](C)OC(C)=O 379316195 697810613 /nfs/dbraw/zinc/81/06/13/697810613.db2.gz XJDUGXWRAKABQN-ZCFIWIBFSA-N 0 0 171.196 0.240 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NCCC#N 379316579 697810632 /nfs/dbraw/zinc/81/06/32/697810632.db2.gz ZXHAJCUHOFQSHV-SSDOTTSWSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@H](C#N)OC(=O)C(C)(C)CO 379316452 697810785 /nfs/dbraw/zinc/81/07/85/697810785.db2.gz YYMGHWKBVPHJCL-ZCFIWIBFSA-N 0 0 171.196 0.460 20 30 ACEDRN C#CCNS(=O)(=O)C[C@H](C)CC 379316489 697810806 /nfs/dbraw/zinc/81/08/06/697810806.db2.gz ZHTMOQAUWMUKDX-MRVPVSSYSA-N 0 0 189.280 0.585 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC=C 379316449 697810865 /nfs/dbraw/zinc/81/08/65/697810865.db2.gz YYEQDZCMLZYYKC-MRVPVSSYSA-N 0 0 166.224 0.836 20 30 ACEDRN C=C(C)CNC(=O)NCCC#N 379317152 697811109 /nfs/dbraw/zinc/81/11/09/697811109.db2.gz DMGFFEJHYJIBAV-UHFFFAOYSA-N 0 0 167.212 0.775 20 30 ACEDRN C=C(Cl)CN(CCO)C[C@@H](C)O 379317289 697811212 /nfs/dbraw/zinc/81/12/12/697811212.db2.gz FERQVKJFMZBRBI-MRVPVSSYSA-N 0 0 193.674 0.414 20 30 ACEDRN C#CCSCCNC(=O)C#CC 379317276 697811313 /nfs/dbraw/zinc/81/13/13/697811313.db2.gz FBJFLZWXWYLAFP-UHFFFAOYSA-N 0 0 181.260 0.492 20 30 ACEDRN C=C(Cl)COC(=O)CNC(C)=O 379317167 697811353 /nfs/dbraw/zinc/81/13/53/697811353.db2.gz DOPRYMBBJMYJQQ-UHFFFAOYSA-N 0 0 191.614 0.418 20 30 ACEDRN C=C(Cl)CN(CCO)C[C@H](C)O 379317290 697811361 /nfs/dbraw/zinc/81/13/61/697811361.db2.gz FERQVKJFMZBRBI-QMMMGPOBSA-N 0 0 193.674 0.414 20 30 ACEDRN C#CCC(C)(C)C(=O)NCCO 379317317 697811485 /nfs/dbraw/zinc/81/14/85/697811485.db2.gz FGTWEHPRYUVTIF-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN CC(C)CNN=Cc1cc[nH]n1 379317682 697811920 /nfs/dbraw/zinc/81/19/20/697811920.db2.gz GZDRRNPLQWQEME-UHFFFAOYSA-N 0 0 166.228 0.989 20 30 ACEDRN C=C(C)CS(=O)(=O)NCCC#N 379318006 697811932 /nfs/dbraw/zinc/81/19/32/697811932.db2.gz IVQKYRWXUZEFPS-UHFFFAOYSA-N 0 0 188.252 0.396 20 30 ACEDRN C#C[C@@H](C)NC(=O)COCC=C 379318657 697812463 /nfs/dbraw/zinc/81/24/63/697812463.db2.gz MEYDSUZXONOHFD-MRVPVSSYSA-N 0 0 167.208 0.327 20 30 ACEDRN C#C[C@H](C)NC(=O)COCC=C 379318658 697812711 /nfs/dbraw/zinc/81/27/11/697812711.db2.gz MEYDSUZXONOHFD-QMMMGPOBSA-N 0 0 167.208 0.327 20 30 ACEDRN C[C@H](Cc1ncc[nH]1)OCC#N 379319536 697813193 /nfs/dbraw/zinc/81/31/93/697813193.db2.gz RBJQCCZAKFOJOT-SSDOTTSWSA-N 0 0 165.196 0.881 20 30 ACEDRN C[C@@H](Cc1ncc[nH]1)OCC#N 379319537 697813570 /nfs/dbraw/zinc/81/35/70/697813570.db2.gz RBJQCCZAKFOJOT-ZETCQYMHSA-N 0 0 165.196 0.881 20 30 ACEDRN OCCNN=Cc1ccccc1 379319249 697813575 /nfs/dbraw/zinc/81/35/75/697813575.db2.gz PLNZJVAPCYKCDJ-UHFFFAOYSA-N 0 0 164.208 0.602 20 30 ACEDRN C#CCSc1nnnn1CC=C 379320341 697813870 /nfs/dbraw/zinc/81/38/70/697813870.db2.gz VZLRRLDHNPXNOY-UHFFFAOYSA-N 0 0 180.236 0.584 20 30 ACEDRN C#CCN(CC#N)CCCC#N 379320449 697814102 /nfs/dbraw/zinc/81/41/02/697814102.db2.gz WPVKXMABLSUELP-UHFFFAOYSA-N 0 0 161.208 0.749 20 30 ACEDRN CC(CS(C)(=O)=O)=NNC1CC1 379320098 697814238 /nfs/dbraw/zinc/81/42/38/697814238.db2.gz UPRBROXNMAHTIJ-UHFFFAOYSA-N 0 0 190.268 0.159 20 30 ACEDRN C=CCOC(=O)c1ccncn1 379320665 697814583 /nfs/dbraw/zinc/81/45/83/697814583.db2.gz XVHZZGLYRZCVMT-UHFFFAOYSA-N 0 0 164.164 0.819 20 30 ACEDRN C=C(Cl)CN(CC(N)=O)C(C)C 379321318 697814827 /nfs/dbraw/zinc/81/48/27/697814827.db2.gz BIPORITZEYITRK-UHFFFAOYSA-N 0 0 190.674 0.935 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(C)(F)F 379321143 697814853 /nfs/dbraw/zinc/81/48/53/697814853.db2.gz ZYJRHFBGCDJNDN-RXMQYKEDSA-N 0 0 179.166 0.305 20 30 ACEDRN C=C(C)COC(=O)CNC(C)=O 379321906 697815273 /nfs/dbraw/zinc/81/52/73/697815273.db2.gz GJZAGDOIGCRZQC-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN C=CCOCC(=O)NCCC#N 379322345 697815392 /nfs/dbraw/zinc/81/53/92/697815392.db2.gz IMXXEFCAAOFENF-UHFFFAOYSA-N 0 0 168.196 0.219 20 30 ACEDRN CC(C)S(=O)(=O)NN=CC1CC1 379322511 697816247 /nfs/dbraw/zinc/81/62/47/697816247.db2.gz JOMUGLJIYYDSGN-UHFFFAOYSA-N 0 0 190.268 0.710 20 30 ACEDRN C#CCOCCNC(=O)C(C)C 379323750 697816793 /nfs/dbraw/zinc/81/67/93/697816793.db2.gz SRIIGVRVQDHDDJ-UHFFFAOYSA-N 0 0 169.224 0.408 20 30 ACEDRN CC(CC1CC1)=NNS(C)(=O)=O 379323961 697816811 /nfs/dbraw/zinc/81/68/11/697816811.db2.gz UUVWMWACTUICDZ-UHFFFAOYSA-N 0 0 190.268 0.712 20 30 ACEDRN C=CCOC(=O)C1=COCCO1 379323315 697816821 /nfs/dbraw/zinc/81/68/21/697816821.db2.gz PBNIVFPIIUGBHE-UHFFFAOYSA-N 0 0 170.164 0.604 20 30 ACEDRN CC(=O)COC(=O)CCCC#N 379324498 697817134 /nfs/dbraw/zinc/81/71/34/697817134.db2.gz ZCTYDXMRXJGFNE-UHFFFAOYSA-N 0 0 169.180 0.812 20 30 ACEDRN CC(=NOCC(N)=O)C(F)(F)F 379324053 697817159 /nfs/dbraw/zinc/81/71/59/697817159.db2.gz VSTOAVLSMBQXNB-UHFFFAOYSA-N 0 0 184.117 0.427 20 30 ACEDRN CC(C)[C@H](O)C(=O)NCCC#N 379324605 697817198 /nfs/dbraw/zinc/81/71/98/697817198.db2.gz ZXHAJCUHOFQSHV-ZETCQYMHSA-N 0 0 170.212 0.033 20 30 ACEDRN C=C[C@H](CO)NC(=O)C=C(C)C 379324134 697817419 /nfs/dbraw/zinc/81/74/19/697817419.db2.gz WJIQAHNIZSPVJL-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN CN(CCC#N)Cc1cnns1 379324607 697817497 /nfs/dbraw/zinc/81/74/97/697817497.db2.gz ZYGMINRKBWSRSO-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN CON=Cc1cc(C(N)=O)cs1 379325516 697818252 /nfs/dbraw/zinc/81/82/52/697818252.db2.gz CRIVVOZLBQWZQS-UHFFFAOYSA-N 0 0 184.220 0.827 20 30 ACEDRN C#CCCCC(=O)NC[C@@H](C)O 379326106 697818831 /nfs/dbraw/zinc/81/88/31/697818831.db2.gz GHOPPMNSGZQACC-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCNC(=O)N(CC)CC#C 379325732 697818859 /nfs/dbraw/zinc/81/88/59/697818859.db2.gz DPZHTIGHQIKQFA-UHFFFAOYSA-N 0 0 164.208 0.284 20 30 ACEDRN C=C(C)COCCNC(=S)NC 379326121 697819039 /nfs/dbraw/zinc/81/90/39/697819039.db2.gz GJUJPCAOAOCEKN-UHFFFAOYSA-N 0 0 188.296 0.673 20 30 ACEDRN C=CCOC(=O)C1(CCO)CC1 379326574 697819381 /nfs/dbraw/zinc/81/93/81/697819381.db2.gz IQIOBWWZLXEOSM-UHFFFAOYSA-N 0 0 170.208 0.878 20 30 ACEDRN C#CCCS(=O)(=O)NCC1CC1 379326193 697819311 /nfs/dbraw/zinc/81/93/11/697819311.db2.gz GRXQSKXDJLPYGR-UHFFFAOYSA-N 0 0 187.264 0.339 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NOCC 379326668 697819567 /nfs/dbraw/zinc/81/95/67/697819567.db2.gz AIUPKLJJQLKIGZ-MRVPVSSYSA-N 0 0 173.212 0.381 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NOCC 379326669 697819603 /nfs/dbraw/zinc/81/96/03/697819603.db2.gz AIUPKLJJQLKIGZ-QMMMGPOBSA-N 0 0 173.212 0.381 20 30 ACEDRN C#CCOCCNC(=S)NCC 379326440 697819710 /nfs/dbraw/zinc/81/97/10/697819710.db2.gz HZFVIUSYMWHZGF-UHFFFAOYSA-N 0 0 186.280 0.120 20 30 ACEDRN COC(C)(C)CC(=O)OCC#N 379326521 697819754 /nfs/dbraw/zinc/81/97/54/697819754.db2.gz IJVXXHUSGMNSAR-UHFFFAOYSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CCNC(=O)NOCC(F)F 379326751 697819940 /nfs/dbraw/zinc/81/99/40/697819940.db2.gz ASUKOQKNMTWHEI-UHFFFAOYSA-N 0 0 178.138 0.116 20 30 ACEDRN COC1(C(=O)OCC#N)CCC1 379336537 697830026 /nfs/dbraw/zinc/83/00/26/697830026.db2.gz QYQZJRVUUDAPAI-UHFFFAOYSA-N 0 0 169.180 0.622 20 30 ACEDRN NC(=NOCCO)c1cccs1 379327041 697820108 /nfs/dbraw/zinc/82/01/08/697820108.db2.gz JMKPQDHKWUQIJI-UHFFFAOYSA-N 0 0 186.236 0.377 20 30 ACEDRN C=C(CO)C(=O)NOC/C=C\Cl 379327085 697820169 /nfs/dbraw/zinc/82/01/69/697820169.db2.gz JPEYYNVECMUQMH-IHWYPQMZSA-N 0 0 191.614 0.335 20 30 ACEDRN C#CCN(C)S(=O)(=O)CCCF 379327292 697820224 /nfs/dbraw/zinc/82/02/24/697820224.db2.gz KAVSROUPAUZSHL-UHFFFAOYSA-N 0 0 193.243 0.241 20 30 ACEDRN C#CCN(C)C(=O)COCC=C 379327245 697820331 /nfs/dbraw/zinc/82/03/31/697820331.db2.gz JUPOPUSPJNZUAA-UHFFFAOYSA-N 0 0 167.208 0.281 20 30 ACEDRN C=C(CO)C(=O)NOC/C=C/Cl 379327086 697820364 /nfs/dbraw/zinc/82/03/64/697820364.db2.gz JPEYYNVECMUQMH-NSCUHMNNSA-N 0 0 191.614 0.335 20 30 ACEDRN CON=CC(=O)N[C@H]1CC1(C)C 379326799 697820380 /nfs/dbraw/zinc/82/03/80/697820380.db2.gz IZXVOEUYFRWLRD-LURJTMIESA-N 0 0 170.212 0.533 20 30 ACEDRN C#CC(=O)NCCOC1CCC1 379327654 697820633 /nfs/dbraw/zinc/82/06/33/697820633.db2.gz LSZMUCMJTZMNNN-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN CC#CC(=O)NCCCOCC 379327661 697820639 /nfs/dbraw/zinc/82/06/39/697820639.db2.gz LTIGOKUAANCSNH-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C=CCOCC(=O)OCC(F)F 379327575 697820721 /nfs/dbraw/zinc/82/07/21/697820721.db2.gz LEWVJODPUKBZDM-UHFFFAOYSA-N 0 0 180.150 0.997 20 30 ACEDRN CCOCC(C)=NN[C@H](C)CO 379327455 697820742 /nfs/dbraw/zinc/82/07/42/697820742.db2.gz KUBDVANUGZLGFD-SSDOTTSWSA-N 0 0 174.244 0.369 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H](C)OC 379327430 697820788 /nfs/dbraw/zinc/82/07/88/697820788.db2.gz KQVIRPQQNSXJMZ-HTQZYQBOSA-N 0 0 169.224 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H](C)OC 379327431 697820804 /nfs/dbraw/zinc/82/08/04/697820804.db2.gz KQVIRPQQNSXJMZ-JGVFFNPUSA-N 0 0 169.224 0.549 20 30 ACEDRN CCOCC(C)=NN[C@@H](C)CO 379327456 697820828 /nfs/dbraw/zinc/82/08/28/697820828.db2.gz KUBDVANUGZLGFD-ZETCQYMHSA-N 0 0 174.244 0.369 20 30 ACEDRN CCCNN=Cc1cnnn1C 379327585 697820842 /nfs/dbraw/zinc/82/08/42/697820842.db2.gz LHWFCVOSQALJOV-UHFFFAOYSA-N 0 0 167.216 0.149 20 30 ACEDRN N#CCSCC(=O)OCCCO 379327566 697820896 /nfs/dbraw/zinc/82/08/96/697820896.db2.gz LDTLKBWUYDLOMB-UHFFFAOYSA-N 0 0 189.236 0.169 20 30 ACEDRN Cc1nnsc1C=NNC1CC1 379327401 697820902 /nfs/dbraw/zinc/82/09/02/697820902.db2.gz KMVSNGWYLSTGCL-UHFFFAOYSA-N 0 0 182.252 0.932 20 30 ACEDRN C#CCON=Cc1snnc1C 379327564 697820907 /nfs/dbraw/zinc/82/09/07/697820907.db2.gz LDNDOSJOEGVCGX-UHFFFAOYSA-N 0 0 181.220 0.830 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H](C)OC 379327432 697821122 /nfs/dbraw/zinc/82/11/22/697821122.db2.gz KQVIRPQQNSXJMZ-SFYZADRCSA-N 0 0 169.224 0.549 20 30 ACEDRN C=CCN(C)C(=O)c1cnsn1 379327434 697821128 /nfs/dbraw/zinc/82/11/28/697821128.db2.gz KRJPIYRCJLRJQN-UHFFFAOYSA-N 0 0 183.236 0.796 20 30 ACEDRN C#CCOC(=O)C[C@@H]1CCOC1 379327572 697821112 /nfs/dbraw/zinc/82/11/12/697821112.db2.gz LEQJBGYKYOTESS-QMMMGPOBSA-N 0 0 168.192 0.589 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H](C)OC 379327433 697821117 /nfs/dbraw/zinc/82/11/17/697821117.db2.gz KQVIRPQQNSXJMZ-YUMQZZPRSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CCNC(=S)NCCCOC 379328003 697821269 /nfs/dbraw/zinc/82/12/69/697821269.db2.gz NLUGIHFVJPQUAM-UHFFFAOYSA-N 0 0 186.280 0.120 20 30 ACEDRN C#CCOCCc1nc(C)no1 379327780 697821348 /nfs/dbraw/zinc/82/13/48/697821348.db2.gz MJOAGMKHQONTRC-UHFFFAOYSA-N 0 0 166.180 0.570 20 30 ACEDRN C#CCCCNC(=O)N1CCC1 379327803 697821379 /nfs/dbraw/zinc/82/13/79/697821379.db2.gz MMMHTNWEULMFFZ-UHFFFAOYSA-N 0 0 166.224 0.815 20 30 ACEDRN C=C(C)[C@H](CC(=O)NO)OCC 379327711 697821578 /nfs/dbraw/zinc/82/15/78/697821578.db2.gz LYWSGLRVIXLWDJ-ZETCQYMHSA-N 0 0 173.212 0.863 20 30 ACEDRN C=C(C)[C@@H](CC(=O)NO)OCC 379327710 697821602 /nfs/dbraw/zinc/82/16/02/697821602.db2.gz LYWSGLRVIXLWDJ-SSDOTTSWSA-N 0 0 173.212 0.863 20 30 ACEDRN N#CCOC(=O)COCC1CC1 379328035 697821688 /nfs/dbraw/zinc/82/16/88/697821688.db2.gz NOVGSUDLVLOZLW-UHFFFAOYSA-N 0 0 169.180 0.480 20 30 ACEDRN C=CCNN=Cc1cncn1C 379327971 697821726 /nfs/dbraw/zinc/82/17/26/697821726.db2.gz NIIBFTUSTTXFMU-UHFFFAOYSA-N 0 0 164.212 0.530 20 30 ACEDRN C=CCNC(=O)NOCCSC 379328565 697821914 /nfs/dbraw/zinc/82/19/14/697821914.db2.gz QBOZNQYCRHPWOH-UHFFFAOYSA-N 0 0 190.268 0.766 20 30 ACEDRN C#CC(=O)N[C@@H](COC)C1CC1 379328236 697822051 /nfs/dbraw/zinc/82/20/51/697822051.db2.gz OKZNOPFQVZGICU-QMMMGPOBSA-N 0 0 167.208 0.161 20 30 ACEDRN CC#CCNC(=O)/C=C/COC 379328271 697822285 /nfs/dbraw/zinc/82/22/85/697822285.db2.gz OPMITKFPPVQRRB-AATRIKPKSA-N 0 0 167.208 0.329 20 30 ACEDRN C#CC(=O)N[C@H](COC)C1CC1 379328235 697822317 /nfs/dbraw/zinc/82/23/17/697822317.db2.gz OKZNOPFQVZGICU-MRVPVSSYSA-N 0 0 167.208 0.161 20 30 ACEDRN CC#CCNC(=O)/C=C\COC 379328272 697822341 /nfs/dbraw/zinc/82/23/41/697822341.db2.gz OPMITKFPPVQRRB-WAYWQWQTSA-N 0 0 167.208 0.329 20 30 ACEDRN N#CCCNC(=O)COC(F)F 379328427 697822354 /nfs/dbraw/zinc/82/23/54/697822354.db2.gz PHYFZKMDRHCRLJ-UHFFFAOYSA-N 0 0 178.138 0.255 20 30 ACEDRN C#CCONC(=O)CCOCC 379328817 697822583 /nfs/dbraw/zinc/82/25/83/697822583.db2.gz RIJNAJVRROJIBT-UHFFFAOYSA-N 0 0 171.196 0.094 20 30 ACEDRN N#CCC1(COC(=O)CO)CC1 379329022 697822874 /nfs/dbraw/zinc/82/28/74/697822874.db2.gz SCQLVFWIMSGWKO-UHFFFAOYSA-N 0 0 169.180 0.216 20 30 ACEDRN CCNC(=O)CON=C1CCC1 379328857 697822893 /nfs/dbraw/zinc/82/28/93/697822893.db2.gz RMAXHPFILQEKHR-UHFFFAOYSA-N 0 0 170.212 0.679 20 30 ACEDRN C=CCN(C)C(=O)[C@H](CC)CO 379328843 697822942 /nfs/dbraw/zinc/82/29/42/697822942.db2.gz RJZQSFDGNHFKSM-MRVPVSSYSA-N 0 0 171.240 0.649 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](CC)CO 379328844 697822950 /nfs/dbraw/zinc/82/29/50/697822950.db2.gz RJZQSFDGNHFKSM-QMMMGPOBSA-N 0 0 171.240 0.649 20 30 ACEDRN C#C[C@H](NCCF)[C@H]1CCCO1 379329063 697823217 /nfs/dbraw/zinc/82/32/17/697823217.db2.gz SHXPFIGSOXBBIG-DTWKUNHWSA-N 0 0 171.215 0.726 20 30 ACEDRN C#CCN(C(=O)C(F)F)C1CC1 379329322 697823246 /nfs/dbraw/zinc/82/32/46/697823246.db2.gz UHRCFJMDCMYZCT-UHFFFAOYSA-N 0 0 173.162 0.876 20 30 ACEDRN CC#CC(=O)NC[C@H](C)COC 379329309 697823250 /nfs/dbraw/zinc/82/32/50/697823250.db2.gz UGVVNPREBAMWRX-QMMMGPOBSA-N 0 0 169.224 0.408 20 30 ACEDRN CC#CC(=O)NC[C@@H](C)COC 379329308 697823412 /nfs/dbraw/zinc/82/34/12/697823412.db2.gz UGVVNPREBAMWRX-MRVPVSSYSA-N 0 0 169.224 0.408 20 30 ACEDRN C#CCN(CC#N)CCCOC 379329085 697823431 /nfs/dbraw/zinc/82/34/31/697823431.db2.gz SKXLUOJQKKFEIG-UHFFFAOYSA-N 0 0 166.224 0.482 20 30 ACEDRN C#C[C@@H](NCCF)[C@H]1CCCO1 379329065 697823484 /nfs/dbraw/zinc/82/34/84/697823484.db2.gz SHXPFIGSOXBBIG-RKDXNWHRSA-N 0 0 171.215 0.726 20 30 ACEDRN CC#CCCNC(=O)N(C)OC 379329266 697823495 /nfs/dbraw/zinc/82/34/95/697823495.db2.gz UBMMDLPCXJYQTQ-UHFFFAOYSA-N 0 0 170.212 0.603 20 30 ACEDRN C#C[C@H](NCCF)[C@@H]1CCCO1 379329064 697823571 /nfs/dbraw/zinc/82/35/71/697823571.db2.gz SHXPFIGSOXBBIG-IUCAKERBSA-N 0 0 171.215 0.726 20 30 ACEDRN CCOCCC=NNC(=S)NC 379329405 697823671 /nfs/dbraw/zinc/82/36/71/697823671.db2.gz UQXFNAUXUOLLTH-UHFFFAOYSA-N 0 0 189.284 0.493 20 30 ACEDRN C#C[C@@H](NCCF)[C@@H]1CCCO1 379329062 697823675 /nfs/dbraw/zinc/82/36/75/697823675.db2.gz SHXPFIGSOXBBIG-BDAKNGLRSA-N 0 0 171.215 0.726 20 30 ACEDRN CCOCC(C)=NNC(=S)NC 379329072 697823690 /nfs/dbraw/zinc/82/36/90/697823690.db2.gz SJBCZXJFGZTLCV-UHFFFAOYSA-N 0 0 189.284 0.493 20 30 ACEDRN CCCNN=C1CCN(C)C1=O 379329905 697824130 /nfs/dbraw/zinc/82/41/30/697824130.db2.gz WMMUDPUHOMHSHM-UHFFFAOYSA-N 0 0 169.228 0.204 20 30 ACEDRN C=C(Cl)COC(=O)c1cn[nH]n1 379329910 697824134 /nfs/dbraw/zinc/82/41/34/697824134.db2.gz WNKHSJPUFMMRCL-UHFFFAOYSA-N 0 0 187.586 0.714 20 30 ACEDRN CC#CCOC(=O)CCOCC 379329687 697824328 /nfs/dbraw/zinc/82/43/28/697824328.db2.gz VVGQYTMTKYXPDE-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN CON=CC(=O)NCC(F)(F)F 379330184 697824511 /nfs/dbraw/zinc/82/45/11/697824511.db2.gz WVAJPXNXOVZOTO-UHFFFAOYSA-N 0 0 184.117 0.297 20 30 ACEDRN CC[C@H](C#N)OC(=O)CCOC 379330473 697824666 /nfs/dbraw/zinc/82/46/66/697824666.db2.gz XMECWWKPTQJPHA-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)OC 379330195 697824752 /nfs/dbraw/zinc/82/47/52/697824752.db2.gz WYBRUJHCTVXWLK-UHFFFAOYSA-N 0 0 169.224 0.503 20 30 ACEDRN CNC(=S)NN=Cc1ccc[nH]1 379330039 697824852 /nfs/dbraw/zinc/82/48/52/697824852.db2.gz SYYWMKZEDFZNDB-UHFFFAOYSA-N 0 0 182.252 0.443 20 30 ACEDRN CC[C@@H](C#N)OC(=O)CCOC 379330474 697824947 /nfs/dbraw/zinc/82/49/47/697824947.db2.gz XMECWWKPTQJPHA-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN CC#CC(=O)N[C@H](C)CCOC 379330969 697825077 /nfs/dbraw/zinc/82/50/77/697825077.db2.gz ZBBUMLLUDWTJTF-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCN(CC)C(=O)C=NOC 379330822 697825152 /nfs/dbraw/zinc/82/51/52/697825152.db2.gz YKVHQIMRLWUVEL-UHFFFAOYSA-N 0 0 168.196 0.100 20 30 ACEDRN C=CCNN=Cc1ccnn1C 379330659 697825220 /nfs/dbraw/zinc/82/52/20/697825220.db2.gz XZOKZMMCKCNBFU-UHFFFAOYSA-N 0 0 164.212 0.530 20 30 ACEDRN C=CCOC(=O)c1cnn(C)c1 379330886 697825245 /nfs/dbraw/zinc/82/52/45/697825245.db2.gz YRUQXQYQFSBMSM-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C#CCON=Cc1cnn(C)c1 379330894 697825371 /nfs/dbraw/zinc/82/53/71/697825371.db2.gz YSUDLVCBIBMVOX-UHFFFAOYSA-N 0 0 163.180 0.404 20 30 ACEDRN CC#CC(=O)N[C@@H](C)CCOC 379330970 697825478 /nfs/dbraw/zinc/82/54/78/697825478.db2.gz ZBBUMLLUDWTJTF-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C\SC 379331585 697825860 /nfs/dbraw/zinc/82/58/60/697825860.db2.gz FDVGFUQKMPTMNZ-IQXGSHKSSA-N 0 0 187.264 0.526 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C/SC 379331619 697825978 /nfs/dbraw/zinc/82/59/78/697825978.db2.gz FDVGFUQKMPTMNZ-SMMXGFFBSA-N 0 0 187.264 0.526 20 30 ACEDRN C=CCOC(=O)c1csc(N)n1 379332549 697826820 /nfs/dbraw/zinc/82/68/20/697826820.db2.gz IZDUWUSOSPHYHX-UHFFFAOYSA-N 0 0 184.220 0.898 20 30 ACEDRN CON=CC(=O)N[C@@H](C)CC#N 379333700 697827354 /nfs/dbraw/zinc/82/73/54/697827354.db2.gz MNWUFISCJXLRPM-LURJTMIESA-N 0 0 169.184 0.037 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C=NOC 379333048 697827504 /nfs/dbraw/zinc/82/75/04/697827504.db2.gz KNURBVDZXWAOGP-ZETCQYMHSA-N 0 0 168.196 0.099 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C=NOC 379333047 697827578 /nfs/dbraw/zinc/82/75/78/697827578.db2.gz KNURBVDZXWAOGP-SSDOTTSWSA-N 0 0 168.196 0.099 20 30 ACEDRN CON=CC(=O)N[C@H](C)CC#N 379333701 697827630 /nfs/dbraw/zinc/82/76/30/697827630.db2.gz MNWUFISCJXLRPM-ZCFIWIBFSA-N 0 0 169.184 0.037 20 30 ACEDRN NC(=O)CON=Cc1ccsc1 379334413 697827913 /nfs/dbraw/zinc/82/79/13/697827913.db2.gz MKZBUVUEDSZCQI-UHFFFAOYSA-N 0 0 184.220 0.584 20 30 ACEDRN C#CCN(CC)Cc1cc[nH]n1 379333985 697828167 /nfs/dbraw/zinc/82/81/67/697828167.db2.gz LBAHNWHAHGVLCM-UHFFFAOYSA-N 0 0 163.224 0.865 20 30 ACEDRN CON(C)S(=O)(=O)CCCC#N 379334288 697828193 /nfs/dbraw/zinc/82/81/93/697828193.db2.gz LZPWGEXCOCOFAT-UHFFFAOYSA-N 0 0 192.240 0.113 20 30 ACEDRN CON=CC(=O)N1CCCCC1 379334681 697828533 /nfs/dbraw/zinc/82/85/33/697828533.db2.gz PNGZPGUPEYKVCO-UHFFFAOYSA-N 0 0 170.212 0.631 20 30 ACEDRN CCc1nn(C)cc1C=NOC 379335029 697828603 /nfs/dbraw/zinc/82/86/03/697828603.db2.gz NOHKMSNOKLHVHV-UHFFFAOYSA-N 0 0 167.212 0.963 20 30 ACEDRN C#CCCCC(=O)N1CC(F)C1 379335116 697828708 /nfs/dbraw/zinc/82/87/08/697828708.db2.gz NXMKVYBPIKUDNI-UHFFFAOYSA-N 0 0 169.199 0.970 20 30 ACEDRN C=CCCCC(=O)NOCCO 379335630 697829050 /nfs/dbraw/zinc/82/90/50/697829050.db2.gz UYEVLRWFFCDUSL-UHFFFAOYSA-N 0 0 173.212 0.383 20 30 ACEDRN C#CCCCNC(=O)C=NOC 379335307 697829145 /nfs/dbraw/zinc/82/91/45/697829145.db2.gz OIUVTZLTBOJKKQ-UHFFFAOYSA-N 0 0 168.196 0.148 20 30 ACEDRN CON=CC(=O)NCCCSC 379335217 697829153 /nfs/dbraw/zinc/82/91/53/697829153.db2.gz OBIQUCHMGSNJSH-UHFFFAOYSA-N 0 0 190.268 0.488 20 30 ACEDRN C#CCN(C)C(=O)OCCOC 379335491 697829193 /nfs/dbraw/zinc/82/91/93/697829193.db2.gz OQVWIUVCHPSQIB-UHFFFAOYSA-N 0 0 171.196 0.334 20 30 ACEDRN CSCCC=NN1CN=NC1=O 379335266 697829214 /nfs/dbraw/zinc/82/92/14/697829214.db2.gz SJQHWXWJMXXGPY-UHFFFAOYSA-N 0 0 186.240 0.571 20 30 ACEDRN CC#CCCNC(=O)C=NOC 379336379 697829456 /nfs/dbraw/zinc/82/94/56/697829456.db2.gz PZCJGVCABCVUQL-UHFFFAOYSA-N 0 0 168.196 0.148 20 30 ACEDRN C=CCNC(=S)NC[C@@H](O)CC 379336435 697829461 /nfs/dbraw/zinc/82/94/61/697829461.db2.gz QHKRFVWDVOFCKR-ZETCQYMHSA-N 0 0 188.296 0.407 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCSC 379336165 697829539 /nfs/dbraw/zinc/82/95/39/697829539.db2.gz ZSEYYXGDUDKFNJ-SSDOTTSWSA-N 0 0 186.280 0.670 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCSC 379336166 697829567 /nfs/dbraw/zinc/82/95/67/697829567.db2.gz ZSEYYXGDUDKFNJ-ZETCQYMHSA-N 0 0 186.280 0.670 20 30 ACEDRN C=C(Cl)CN(CCO)CCCO 379336391 697829614 /nfs/dbraw/zinc/82/96/14/697829614.db2.gz QAHUKQLKRVEURK-UHFFFAOYSA-N 0 0 193.674 0.416 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)OCC 379336256 697829656 /nfs/dbraw/zinc/82/96/56/697829656.db2.gz PKMSCLOMPGMBBX-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C=CCOC(=O)c1cn(C)cn1 379336705 697830019 /nfs/dbraw/zinc/83/00/19/697830019.db2.gz SBCPOVNVINEZCJ-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C#CCNC(=O)N(C)CC1CC1 379336933 697830044 /nfs/dbraw/zinc/83/00/44/697830044.db2.gz UFFRWSAXQMPGCN-UHFFFAOYSA-N 0 0 166.224 0.671 20 30 ACEDRN CO[C@H](C(=O)OCC#N)C1CC1 379336914 697830045 /nfs/dbraw/zinc/83/00/45/697830045.db2.gz UBWHTWBDSYRJST-ZETCQYMHSA-N 0 0 169.180 0.478 20 30 ACEDRN CO[C@@H](C(=O)OCC#N)C1CC1 379336913 697830075 /nfs/dbraw/zinc/83/00/75/697830075.db2.gz UBWHTWBDSYRJST-SSDOTTSWSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CCN(C)C(=O)NCCSC 379336800 697830087 /nfs/dbraw/zinc/83/00/87/697830087.db2.gz SNEQAFMJYMMEOW-UHFFFAOYSA-N 0 0 186.280 0.624 20 30 ACEDRN C=C(Cl)CN(CC)CC(=O)NC 379336612 697830137 /nfs/dbraw/zinc/83/01/37/697830137.db2.gz RJCITOUEVQFXDR-UHFFFAOYSA-N 0 0 190.674 0.807 20 30 ACEDRN CC#CC(=O)NOCCOCC 379336952 697830152 /nfs/dbraw/zinc/83/01/52/697830152.db2.gz UJNKAKRFVHTWDX-UHFFFAOYSA-N 0 0 171.196 0.094 20 30 ACEDRN C#CCCNC(C)(C)C(=O)OC 379336850 697830282 /nfs/dbraw/zinc/83/02/82/697830282.db2.gz SXGXIQWHVQKBLA-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=CCOC(=O)c1ncn(C)n1 379337297 697830505 /nfs/dbraw/zinc/83/05/05/697830505.db2.gz WKOJXYBOQRAXCI-UHFFFAOYSA-N 0 0 167.168 0.158 20 30 ACEDRN C#CCOC(=O)C[C@H](C)COC 379337142 697830515 /nfs/dbraw/zinc/83/05/15/697830515.db2.gz VSEFPTRAEURBGL-QMMMGPOBSA-N 0 0 170.208 0.835 20 30 ACEDRN C#CCOCCOC(=O)C1CC1 379337030 697830528 /nfs/dbraw/zinc/83/05/28/697830528.db2.gz UYYISUKMSWIIIG-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN C#CCN(CC)Cc1ncc[nH]1 379337498 697830551 /nfs/dbraw/zinc/83/05/51/697830551.db2.gz XSVIPKFNXOVBTP-UHFFFAOYSA-N 0 0 163.224 0.865 20 30 ACEDRN COCCOC(=O)C(C)(C)C#N 379337094 697830578 /nfs/dbraw/zinc/83/05/78/697830578.db2.gz VJTPOGRFSGYJFH-UHFFFAOYSA-N 0 0 171.196 0.726 20 30 ACEDRN C#CCOC(=O)C(C)(C)COC 379337083 697830583 /nfs/dbraw/zinc/83/05/83/697830583.db2.gz VIUBHBVUXMXYMO-UHFFFAOYSA-N 0 0 170.208 0.835 20 30 ACEDRN C#CCOC(=O)C[C@@H](C)COC 379337141 697830665 /nfs/dbraw/zinc/83/06/65/697830665.db2.gz VSEFPTRAEURBGL-MRVPVSSYSA-N 0 0 170.208 0.835 20 30 ACEDRN C#CCN(C)C(=O)C1(SC)CC1 379337396 697830671 /nfs/dbraw/zinc/83/06/71/697830671.db2.gz XAPZUSDDXAKUBW-UHFFFAOYSA-N 0 0 183.276 0.974 20 30 ACEDRN CO[C@@H](C)CC(=O)NCCC#N 379337562 697830680 /nfs/dbraw/zinc/83/06/80/697830680.db2.gz YBVIFJLIRNLLBU-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CO[C@H](C)CC(=O)NCCC#N 379337561 697830693 /nfs/dbraw/zinc/83/06/93/697830693.db2.gz YBVIFJLIRNLLBU-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CCS(=O)(=O)CCO[C@H](C)C#N 379337233 697830820 /nfs/dbraw/zinc/83/08/20/697830820.db2.gz VYXCVXWNCFCPSD-SSDOTTSWSA-N 0 0 191.252 0.350 20 30 ACEDRN CCS(=O)(=O)CCO[C@@H](C)C#N 379337234 697830830 /nfs/dbraw/zinc/83/08/30/697830830.db2.gz VYXCVXWNCFCPSD-ZETCQYMHSA-N 0 0 191.252 0.350 20 30 ACEDRN C=CCCOC(=O)[C@@H](O)COC 379337745 697831232 /nfs/dbraw/zinc/83/12/32/697831232.db2.gz ZEPYTAIPWKLTRZ-ZETCQYMHSA-N 0 0 174.196 0.113 20 30 ACEDRN C=CCCOC(=O)[C@H](O)COC 379337744 697831300 /nfs/dbraw/zinc/83/13/00/697831300.db2.gz ZEPYTAIPWKLTRZ-SSDOTTSWSA-N 0 0 174.196 0.113 20 30 ACEDRN CCC[C@H](O)CC(=O)OCC#N 379338587 697831548 /nfs/dbraw/zinc/83/15/48/697831548.db2.gz LEBCHYHEMZIPRE-ZETCQYMHSA-N 0 0 171.196 0.604 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@@H](C)C#N 379338347 697831685 /nfs/dbraw/zinc/83/16/85/697831685.db2.gz JCWNMIWKBWMODI-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN CCC[C@@H](O)CC(=O)OCC#N 379338586 697831688 /nfs/dbraw/zinc/83/16/88/697831688.db2.gz LEBCHYHEMZIPRE-SSDOTTSWSA-N 0 0 171.196 0.604 20 30 ACEDRN C=C(CO)C(=O)NC(CC)CC 379338337 697831829 /nfs/dbraw/zinc/83/18/29/697831829.db2.gz IXPCPCQCCHVTKA-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@@H](C)C#N 379338346 697831837 /nfs/dbraw/zinc/83/18/37/697831837.db2.gz JCWNMIWKBWMODI-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN C#CCN(CC#N)CCOCC 379338762 697831991 /nfs/dbraw/zinc/83/19/91/697831991.db2.gz OUGIRCVXCBKISS-UHFFFAOYSA-N 0 0 166.224 0.482 20 30 ACEDRN C#CCOC(=O)[C@](C)(O)CCC 379338895 697832045 /nfs/dbraw/zinc/83/20/45/697832045.db2.gz RQAZSFYVTYJARR-SECBINFHSA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCOC(=O)[C@@](C)(O)CCC 379338896 697832274 /nfs/dbraw/zinc/83/22/74/697832274.db2.gz RQAZSFYVTYJARR-VIFPVBQESA-N 0 0 170.208 0.714 20 30 ACEDRN N#CCCNC(=O)NCCCF 379339028 697832262 /nfs/dbraw/zinc/83/22/62/697832262.db2.gz VEAOAMHIZVNWOX-UHFFFAOYSA-N 0 0 173.191 0.559 20 30 ACEDRN C#CCONC(=O)C[C@@H](C)SC 379339002 697832270 /nfs/dbraw/zinc/83/22/70/697832270.db2.gz UMUCDISFMFKIMK-SSDOTTSWSA-N 0 0 187.264 0.809 20 30 ACEDRN C#CCONC(=O)C[C@H](C)SC 379339003 697832296 /nfs/dbraw/zinc/83/22/96/697832296.db2.gz UMUCDISFMFKIMK-ZETCQYMHSA-N 0 0 187.264 0.809 20 30 ACEDRN CCON=Cc1cnc(N)nc1 379339041 697832355 /nfs/dbraw/zinc/83/23/55/697832355.db2.gz VQEGNPLJTFWJDR-UHFFFAOYSA-N 0 0 166.184 0.260 20 30 ACEDRN CNC(=S)NN=C(C)c1ccc[nH]1 379339322 697832740 /nfs/dbraw/zinc/83/27/40/697832740.db2.gz PABJOMXOYVOCPH-UHFFFAOYSA-N 0 0 196.279 0.833 20 30 ACEDRN CC(=NNCCO)c1ccccc1 379345787 697833408 /nfs/dbraw/zinc/83/34/08/697833408.db2.gz USSSDGPRRIBRSA-UHFFFAOYSA-N 0 0 178.235 0.993 20 30 ACEDRN C#CCOCCOC(=O)C1(C)CC1 379347470 697833528 /nfs/dbraw/zinc/83/35/28/697833528.db2.gz AFECBMGZWHKFDB-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN CC#CC(=O)N[C@H](C)CC(=O)OC 379349507 697833992 /nfs/dbraw/zinc/83/39/92/697833992.db2.gz PCZQSAGDGJQSLL-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCNC(=O)NCCCCC#N 379352744 697834427 /nfs/dbraw/zinc/83/44/27/697834427.db2.gz CNCGERDSAABAKY-UHFFFAOYSA-N 0 0 179.223 0.613 20 30 ACEDRN C#CCOCCC(=O)N[C@@H](C)CC 379354156 697835992 /nfs/dbraw/zinc/83/59/92/697835992.db2.gz HPUBJAJAVKEBOJ-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)[C@H](C)CC 379354468 697836135 /nfs/dbraw/zinc/83/61/35/697836135.db2.gz IRPNWJPKEXQRJN-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCCOC(=O)c1n[nH]nc1C 379354588 697836169 /nfs/dbraw/zinc/83/61/69/697836169.db2.gz IVPHHJJUTHTAOS-UHFFFAOYSA-N 0 0 181.195 0.846 20 30 ACEDRN CC#CC(=O)NC[C@H](O)[C@@H](C)CC 379354467 697836208 /nfs/dbraw/zinc/83/62/08/697836208.db2.gz IRPNWJPKEXQRJN-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCCCNC(=O)NCC(F)F 379354611 697836234 /nfs/dbraw/zinc/83/62/34/697836234.db2.gz IXKUQPHVRMVZOJ-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C)CC 379354155 697836240 /nfs/dbraw/zinc/83/62/40/697836240.db2.gz HPUBJAJAVKEBOJ-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)[C@@H](C)CC 379354466 697836250 /nfs/dbraw/zinc/83/62/50/697836250.db2.gz IRPNWJPKEXQRJN-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)NC[C@H](O)[C@H](C)CC 379354465 697836254 /nfs/dbraw/zinc/83/62/54/697836254.db2.gz IRPNWJPKEXQRJN-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN Cc1nnc(SCCCC#N)n1N 379355046 697836408 /nfs/dbraw/zinc/83/64/08/697836408.db2.gz KHBKYZDZVDNEIT-UHFFFAOYSA-N 0 0 197.267 0.696 20 30 ACEDRN C#CCN(CC#N)CC1(C)COC1 379355167 697836473 /nfs/dbraw/zinc/83/64/73/697836473.db2.gz KPYHARGHQNRFGL-UHFFFAOYSA-N 0 0 178.235 0.482 20 30 ACEDRN C#CCON=Cc1cn(C)nc1C 379354878 697836520 /nfs/dbraw/zinc/83/65/20/697836520.db2.gz JULXWLJGBWKPLT-UHFFFAOYSA-N 0 0 177.207 0.712 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C1CC1 379354801 697836597 /nfs/dbraw/zinc/83/65/97/697836597.db2.gz JNKFTRYCDRIBQL-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C1CC1 379354800 697836816 /nfs/dbraw/zinc/83/68/16/697836816.db2.gz JNKFTRYCDRIBQL-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C[C@H](C#N)OCCn1ccsc1=O 379355999 697837323 /nfs/dbraw/zinc/83/73/23/697837323.db2.gz MUVQVUKTGZEOBK-SSDOTTSWSA-N 0 0 198.247 0.838 20 30 ACEDRN CC[C@](C)(CC(=O)OC)NCC#N 379356493 697837423 /nfs/dbraw/zinc/83/74/23/697837423.db2.gz OGDVUMOZFWRPOC-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@](C)(CC(=O)OC)NCC#N 379356494 697837425 /nfs/dbraw/zinc/83/74/25/697837425.db2.gz OGDVUMOZFWRPOC-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN C[C@@H](C#N)OCCn1ccsc1=O 379356000 697837518 /nfs/dbraw/zinc/83/75/18/697837518.db2.gz MUVQVUKTGZEOBK-ZETCQYMHSA-N 0 0 198.247 0.838 20 30 ACEDRN C#CCNC(=O)NOC[C@@H](C)CC 379356547 697837938 /nfs/dbraw/zinc/83/79/38/697837938.db2.gz OKKVKCFSIYITPI-QMMMGPOBSA-N 0 0 184.239 0.897 20 30 ACEDRN C#CCOCCNC(=O)C1CCC1 379356818 697837976 /nfs/dbraw/zinc/83/79/76/697837976.db2.gz PLRUBNGMSPLXRB-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C#CCNC(=O)NOC[C@H](C)CC 379356546 697837989 /nfs/dbraw/zinc/83/79/89/697837989.db2.gz OKKVKCFSIYITPI-MRVPVSSYSA-N 0 0 184.239 0.897 20 30 ACEDRN C#CCCN(C)C(C)(C)C(=O)OC 379356865 697838008 /nfs/dbraw/zinc/83/80/08/697838008.db2.gz PPYJFBXVLNBURG-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN N#CCOC(=O)CCn1cccc1 379356626 697838027 /nfs/dbraw/zinc/83/80/27/697838027.db2.gz OQWSNRDNZYPDPQ-UHFFFAOYSA-N 0 0 178.191 0.945 20 30 ACEDRN Cc1n[nH]cc1C=NNCC(F)F 379357551 697838530 /nfs/dbraw/zinc/83/85/30/697838530.db2.gz RSEWKJHHJARFPW-UHFFFAOYSA-N 0 0 188.181 0.907 20 30 ACEDRN CCN(CC[N+](=O)[O-])C[C@@H](C)C#N 379357481 697838549 /nfs/dbraw/zinc/83/85/49/697838549.db2.gz RKKCLKLWKKNOMR-QMMMGPOBSA-N 0 0 185.227 0.745 20 30 ACEDRN CCN(CC[N+](=O)[O-])C[C@H](C)C#N 379357480 697838558 /nfs/dbraw/zinc/83/85/58/697838558.db2.gz RKKCLKLWKKNOMR-MRVPVSSYSA-N 0 0 185.227 0.745 20 30 ACEDRN CC#CCOC(=O)C1(CC)COC1 379357941 697839060 /nfs/dbraw/zinc/83/90/60/697839060.db2.gz TXRGZIWSXQZLLS-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCCCNC(=O)C1CC(=O)C1 379357865 697839332 /nfs/dbraw/zinc/83/93/32/697839332.db2.gz SXVHMKXMPXMCHQ-UHFFFAOYSA-N 0 0 179.219 0.495 20 30 ACEDRN C#CCOCCNC(=O)/C(C)=C\C 379358284 697839616 /nfs/dbraw/zinc/83/96/16/697839616.db2.gz UXSNBXPVTLRQDV-UITAMQMPSA-N 0 0 181.235 0.719 20 30 ACEDRN CCONC(=O)N(C)C[C@@H](C)C#N 379358335 697839644 /nfs/dbraw/zinc/83/96/44/697839644.db2.gz VBSLOLSELFUNPH-ZETCQYMHSA-N 0 0 185.227 0.739 20 30 ACEDRN Cc1ccc(C=NOCC(N)=O)s1 379358462 697839739 /nfs/dbraw/zinc/83/97/39/697839739.db2.gz VJTFZCUERDEZFT-UHFFFAOYSA-N 0 0 198.247 0.892 20 30 ACEDRN C#CCOCCNC(=O)/C(C)=C/C 379358285 697839744 /nfs/dbraw/zinc/83/97/44/697839744.db2.gz UXSNBXPVTLRQDV-WEVVVXLNSA-N 0 0 181.235 0.719 20 30 ACEDRN C#CCON=Cc1c(C)cnn1C 379358463 697839770 /nfs/dbraw/zinc/83/97/70/697839770.db2.gz VJTUBJNBJBXOIV-UHFFFAOYSA-N 0 0 177.207 0.712 20 30 ACEDRN CCONC(=O)N(C)C[C@H](C)C#N 379358334 697839852 /nfs/dbraw/zinc/83/98/52/697839852.db2.gz VBSLOLSELFUNPH-SSDOTTSWSA-N 0 0 185.227 0.739 20 30 ACEDRN C#CCCON=C(N)[C@H]1CCCO1 379358879 697840132 /nfs/dbraw/zinc/84/01/32/697840132.db2.gz WSPKJKMDCXSJBI-MRVPVSSYSA-N 0 0 182.223 0.687 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)/C=C/C 379358733 697840232 /nfs/dbraw/zinc/84/02/32/697840232.db2.gz WGXJUTBEAQRLNY-DNQSNQRASA-N 0 0 183.251 0.863 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)/C=C/C 379358734 697840256 /nfs/dbraw/zinc/84/02/56/697840256.db2.gz WGXJUTBEAQRLNY-OTQAPUNGSA-N 0 0 183.251 0.863 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)/C=C\C 379358735 697840363 /nfs/dbraw/zinc/84/03/63/697840363.db2.gz WGXJUTBEAQRLNY-RNEXMXFGSA-N 0 0 183.251 0.863 20 30 ACEDRN C#CCOC(=O)CCOCC(F)F 379358899 697840389 /nfs/dbraw/zinc/84/03/89/697840389.db2.gz WUMMQDCCWRFKNX-UHFFFAOYSA-N 0 0 192.161 0.835 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)/C=C\C 379358736 697840417 /nfs/dbraw/zinc/84/04/17/697840417.db2.gz WGXJUTBEAQRLNY-XTULLQBASA-N 0 0 183.251 0.863 20 30 ACEDRN C#CCCON=C(N)[C@@H]1CCCO1 379358880 697840447 /nfs/dbraw/zinc/84/04/47/697840447.db2.gz WSPKJKMDCXSJBI-QMMMGPOBSA-N 0 0 182.223 0.687 20 30 ACEDRN CCC(COC)=NN1CCOCC1 379359510 697840686 /nfs/dbraw/zinc/84/06/86/697840686.db2.gz YVFNRFUCDYEMNO-UHFFFAOYSA-N 0 0 186.255 0.731 20 30 ACEDRN C#CC(=O)NCCCn1cccn1 379359672 697840779 /nfs/dbraw/zinc/84/07/79/697840779.db2.gz ZJVUQZIESWSTRJ-UHFFFAOYSA-N 0 0 177.207 0.023 20 30 ACEDRN CN1CCC(=NOCC2CC2)C1=O 379359334 697840954 /nfs/dbraw/zinc/84/09/54/697840954.db2.gz YDHLDVHFLWIIET-UHFFFAOYSA-N 0 0 182.223 0.631 20 30 ACEDRN C#CCNC(=O)NOCC(F)(F)F 379372582 697849924 /nfs/dbraw/zinc/84/99/24/697849924.db2.gz JQTSTVPKMBJCDB-UHFFFAOYSA-N 0 0 196.128 0.413 20 30 ACEDRN N#CCCCCCC(=O)OCCO 379360805 697841924 /nfs/dbraw/zinc/84/19/24/697841924.db2.gz CZFUWWFAPOGJQI-UHFFFAOYSA-N 0 0 185.223 0.996 20 30 ACEDRN C=CCNC(=O)NOCCOCC 379361091 697842164 /nfs/dbraw/zinc/84/21/64/697842164.db2.gz DJNWZPUVQGBLGW-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN CO[C@@H](C)C(C)=NN1CCOCC1 379360520 697842176 /nfs/dbraw/zinc/84/21/76/697842176.db2.gz CLEAFSBGEVMKCY-VIFPVBQESA-N 0 0 186.255 0.729 20 30 ACEDRN C#CCCCC(=O)N(C)C[C@H](C)O 379361111 697842179 /nfs/dbraw/zinc/84/21/79/697842179.db2.gz DKGXDGXOXKAFGU-VIFPVBQESA-N 0 0 183.251 0.629 20 30 ACEDRN C#CCN(C(=O)NOCC)C1CC1 379360649 697842198 /nfs/dbraw/zinc/84/21/98/697842198.db2.gz BQJUXEIANCUGPI-UHFFFAOYSA-N 0 0 182.223 0.745 20 30 ACEDRN CO[C@H](C)C(C)=NN1CCOCC1 379360519 697842230 /nfs/dbraw/zinc/84/22/30/697842230.db2.gz CLEAFSBGEVMKCY-SECBINFHSA-N 0 0 186.255 0.729 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OCCCC 379361647 697842450 /nfs/dbraw/zinc/84/24/50/697842450.db2.gz FNGGFAKLYPVWMO-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN Cn1cc(C=NNCC(F)F)cn1 379361969 697842460 /nfs/dbraw/zinc/84/24/60/697842460.db2.gz GERVBUMOSFUKMX-UHFFFAOYSA-N 0 0 188.181 0.609 20 30 ACEDRN C=CCOCC[NH2+]Cc1cnc[nH]1 379362096 697842466 /nfs/dbraw/zinc/84/24/66/697842466.db2.gz CYIVXVDMRMMDOL-UHFFFAOYSA-N 0 0 181.239 0.702 20 30 ACEDRN CC#CC(=O)NC[C@@H](OC)C(C)C 379361681 697842487 /nfs/dbraw/zinc/84/24/87/697842487.db2.gz FSCUTAWFFIUVBM-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN CC#CC(=O)NC[C@H](OC)C(C)C 379361682 697842721 /nfs/dbraw/zinc/84/27/21/697842721.db2.gz FSCUTAWFFIUVBM-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN CC#CC(=O)N[C@@H](CC)C(=O)OC 379361469 697842742 /nfs/dbraw/zinc/84/27/42/697842742.db2.gz CHOKLYHTUIEZSU-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN C=CCCC(=O)OCCOCCO 379361270 697842759 /nfs/dbraw/zinc/84/27/59/697842759.db2.gz CKRCPCXZDYXTKA-UHFFFAOYSA-N 0 0 188.223 0.505 20 30 ACEDRN C#CCNC(=O)[C@H](C)OCCCC 379361648 697842765 /nfs/dbraw/zinc/84/27/65/697842765.db2.gz FNGGFAKLYPVWMO-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCCOC(=O)C1(CO)COC1 379362572 697843158 /nfs/dbraw/zinc/84/31/58/697843158.db2.gz HYZYGNVIELXWEG-UHFFFAOYSA-N 0 0 186.207 0.115 20 30 ACEDRN C=CCCC(=O)OCC(=O)NCC 379362981 697843315 /nfs/dbraw/zinc/84/33/15/697843315.db2.gz IXQOGRBXQKNYIC-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN Cn1cc(C=NNC2CC2)c(=O)[nH]1 379363464 697843538 /nfs/dbraw/zinc/84/35/38/697843538.db2.gz KCFFRUNQFOWABB-UHFFFAOYSA-N 0 0 180.211 0.212 20 30 ACEDRN C#CCNC(=O)COC1(C)CCC1 379363713 697843612 /nfs/dbraw/zinc/84/36/12/697843612.db2.gz GQGQDAFKGKFASG-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)N(CC)C[C@H](C)OC 379363493 697843628 /nfs/dbraw/zinc/84/36/28/697843628.db2.gz KFBMTGNXSKTRSL-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CCOCC(C)N=Nc1nc[nH]n1 379363339 697843689 /nfs/dbraw/zinc/84/36/89/697843689.db2.gz JRUOSJKCWBWYMR-UHFFFAOYSA-N 0 0 183.215 0.629 20 30 ACEDRN C=C(CO)C(=O)N(C)CCCOC 379363678 697843812 /nfs/dbraw/zinc/84/38/12/697843812.db2.gz KQROZJGYFYJKHU-UHFFFAOYSA-N 0 0 187.239 0.030 20 30 ACEDRN C#CCN(CC)C(=O)OCCOC 379363581 697843889 /nfs/dbraw/zinc/84/38/89/697843889.db2.gz KLDNOGOEBSDDMX-UHFFFAOYSA-N 0 0 185.223 0.725 20 30 ACEDRN CC#CC(=O)N(CC)C[C@@H](C)OC 379363491 697843970 /nfs/dbraw/zinc/84/39/70/697843970.db2.gz KFBMTGNXSKTRSL-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCCCNC(=O)OCCOC 379363886 697844225 /nfs/dbraw/zinc/84/42/25/697844225.db2.gz LGAYUTLHFLXLRY-UHFFFAOYSA-N 0 0 185.223 0.772 20 30 ACEDRN Cc1cc(CC(=O)OCC#N)[nH]n1 379363887 697844328 /nfs/dbraw/zinc/84/43/28/697844328.db2.gz LGCQPYVKXFAVLX-UHFFFAOYSA-N 0 0 179.179 0.327 20 30 ACEDRN CCOCC(C)=NN(C)CCOC 379364197 697844313 /nfs/dbraw/zinc/84/43/13/697844313.db2.gz LWVUNXYISVDBLM-UHFFFAOYSA-N 0 0 188.271 0.977 20 30 ACEDRN C#CCCCC(=O)NC1(C#N)CC1 379365013 697844386 /nfs/dbraw/zinc/84/43/86/697844386.db2.gz NUOWMOYWOPJGRA-UHFFFAOYSA-N 0 0 176.219 0.962 20 30 ACEDRN C#CCN(CC#N)CCCCCO 379364420 697844430 /nfs/dbraw/zinc/84/44/30/697844430.db2.gz MJVOACSGPMINQR-UHFFFAOYSA-N 0 0 180.251 0.608 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)CCC 379365947 697844878 /nfs/dbraw/zinc/84/48/78/697844878.db2.gz QLTCMVIIUFJDIE-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)CCC 379365948 697844953 /nfs/dbraw/zinc/84/49/53/697844953.db2.gz QLTCMVIIUFJDIE-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN COCCCN(C)C(=O)C=NOC 379365391 697845042 /nfs/dbraw/zinc/84/50/42/697845042.db2.gz OUVRMQRHZPOHFG-UHFFFAOYSA-N 0 0 188.227 0.114 20 30 ACEDRN C#CCCOC(=O)Cn1cccn1 379365968 697845118 /nfs/dbraw/zinc/84/51/18/697845118.db2.gz QNFJDAIEVISWDX-UHFFFAOYSA-N 0 0 178.191 0.450 20 30 ACEDRN C#CCNC(=O)N[C@@H](CC)CCO 379366348 697845500 /nfs/dbraw/zinc/84/55/00/697845500.db2.gz RMOZLFOXAMJEHU-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CCNC(=O)N[C@H](CC)CCO 379366346 697845531 /nfs/dbraw/zinc/84/55/31/697845531.db2.gz RMOZLFOXAMJEHU-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN CCOCCON=Cc1cc[nH]n1 379366330 697845627 /nfs/dbraw/zinc/84/56/27/697845627.db2.gz RLPFYZMUMOCVJK-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C#CCNC(=O)N(C)CCCOC 379366103 697845645 /nfs/dbraw/zinc/84/56/45/697845645.db2.gz QWCMGYHRBNFXAJ-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCCOC 379367404 697845893 /nfs/dbraw/zinc/84/58/93/697845893.db2.gz UWVQGDCTGZIHJI-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCCOC 379367402 697845974 /nfs/dbraw/zinc/84/59/74/697845974.db2.gz UWVQGDCTGZIHJI-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN C=CCCOC(=O)c1cn(C)nn1 379368099 697846409 /nfs/dbraw/zinc/84/64/09/697846409.db2.gz WRVWBJLATCMWNW-UHFFFAOYSA-N 0 0 181.195 0.548 20 30 ACEDRN C#CCNC(=O)N(CC#C)C1CC1 379368141 697846468 /nfs/dbraw/zinc/84/64/68/697846468.db2.gz WZLDFUDXOROQTH-UHFFFAOYSA-N 0 0 176.219 0.427 20 30 ACEDRN C#CCNC(=O)NCCCCCO 379368353 697847098 /nfs/dbraw/zinc/84/70/98/697847098.db2.gz XWKMQTJNNIDVGH-UHFFFAOYSA-N 0 0 184.239 0.081 20 30 ACEDRN FC(F)CNN=Cc1cnccn1 379368781 697847174 /nfs/dbraw/zinc/84/71/74/697847174.db2.gz ZBLIDEKQGWGVRI-UHFFFAOYSA-N 0 0 186.165 0.665 20 30 ACEDRN Cn1nncc1C=NOCC1CC1 379368336 697847387 /nfs/dbraw/zinc/84/73/87/697847387.db2.gz XUAYJHLGDWLDLV-UHFFFAOYSA-N 0 0 180.211 0.576 20 30 ACEDRN Cn1cncc1C=NNCC(F)F 379370877 697848155 /nfs/dbraw/zinc/84/81/55/697848155.db2.gz GWFWBIDLTBNLAE-UHFFFAOYSA-N 0 0 188.181 0.609 20 30 ACEDRN C#CCCCON=C(N)[C@@H](C)OC 379372364 697849122 /nfs/dbraw/zinc/84/91/22/697849122.db2.gz JJAKIMQLSYJOHI-MRVPVSSYSA-N 0 0 184.239 0.933 20 30 ACEDRN C#CCCCON=C(N)[C@H](C)OC 379372365 697849167 /nfs/dbraw/zinc/84/91/67/697849167.db2.gz JJAKIMQLSYJOHI-QMMMGPOBSA-N 0 0 184.239 0.933 20 30 ACEDRN CCON=C(C)c1cc(CO)on1 379371558 697849197 /nfs/dbraw/zinc/84/91/97/697849197.db2.gz IEASCBPOULXTJD-UHFFFAOYSA-N 0 0 184.195 0.927 20 30 ACEDRN C#CCOC(=O)CC1(O)CCCC1 379371708 697849387 /nfs/dbraw/zinc/84/93/87/697849387.db2.gz IHVMFZFEPWHRAL-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN N#CCCCNC(=O)C1=COCC1 379373167 697849938 /nfs/dbraw/zinc/84/99/38/697849938.db2.gz KSXDJXVHQILDDA-UHFFFAOYSA-N 0 0 180.207 0.711 20 30 ACEDRN C#CCN(CC#N)C[C@@H](O)CSC 379374096 697850276 /nfs/dbraw/zinc/85/02/76/697850276.db2.gz MKDSWBKXTCBSSO-SECBINFHSA-N 0 0 198.291 0.169 20 30 ACEDRN C=C(CO)C(=O)NCc1ccsc1 379373679 697850307 /nfs/dbraw/zinc/85/03/07/697850307.db2.gz LSLVXIAWSXRQNO-UHFFFAOYSA-N 0 0 197.259 0.913 20 30 ACEDRN C#CCN(CC#N)C[C@H](O)CSC 379374098 697850312 /nfs/dbraw/zinc/85/03/12/697850312.db2.gz MKDSWBKXTCBSSO-VIFPVBQESA-N 0 0 198.291 0.169 20 30 ACEDRN C=CCCOCC(=O)OCCCO 379373650 697850416 /nfs/dbraw/zinc/85/04/16/697850416.db2.gz LPKQNVPARGGDBS-UHFFFAOYSA-N 0 0 188.223 0.505 20 30 ACEDRN C#CCNC(=O)NCCCOCC 379374383 697850501 /nfs/dbraw/zinc/85/05/01/697850501.db2.gz MVYZSCLJJYCFPF-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN C#CCOCCOC(=O)COCC 379374799 697850872 /nfs/dbraw/zinc/85/08/72/697850872.db2.gz NNEUAUVAUXWNGH-UHFFFAOYSA-N 0 0 186.207 0.216 20 30 ACEDRN CCOCCCNC(=O)C=NOC 379374967 697851003 /nfs/dbraw/zinc/85/10/03/697851003.db2.gz NZXDXQVMFHEFSK-UHFFFAOYSA-N 0 0 188.227 0.161 20 30 ACEDRN C#CCCCn1cnnc1[S@](C)=O 379375238 697851006 /nfs/dbraw/zinc/85/10/06/697851006.db2.gz ORVRZLJJQQUWOT-ZDUSSCGKSA-N 0 0 197.263 0.429 20 30 ACEDRN CCONC(=O)NCC1(C#N)CC1 379375358 697851027 /nfs/dbraw/zinc/85/10/27/697851027.db2.gz PEDMVHBIVDTDMW-UHFFFAOYSA-N 0 0 183.211 0.541 20 30 ACEDRN C#CCCCn1cnnc1[S@@](C)=O 379375237 697851041 /nfs/dbraw/zinc/85/10/41/697851041.db2.gz ORVRZLJJQQUWOT-CYBMUJFWSA-N 0 0 197.263 0.429 20 30 ACEDRN C#CCCOC(=O)C1(CCO)CC1 379376123 697851601 /nfs/dbraw/zinc/85/16/01/697851601.db2.gz RXKXMQVFTQOUKX-UHFFFAOYSA-N 0 0 182.219 0.716 20 30 ACEDRN C#CCCCNC(=O)c1cocn1 379376623 697852001 /nfs/dbraw/zinc/85/20/01/697852001.db2.gz UGTSSFHSPIUZKO-UHFFFAOYSA-N 0 0 178.191 0.818 20 30 ACEDRN C=C(CO)C(=O)NCc1ccco1 379376377 697852359 /nfs/dbraw/zinc/85/23/59/697852359.db2.gz SYCGAZPUZDIPMV-UHFFFAOYSA-N 0 0 181.191 0.444 20 30 ACEDRN C#CCCOC(=O)COCC1CC1 379376636 697852306 /nfs/dbraw/zinc/85/23/06/697852306.db2.gz UHZBIYSHMANRKQ-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=O)NCC1(SC)CC1 379376453 697852349 /nfs/dbraw/zinc/85/23/49/697852349.db2.gz TWMAUZQKQUWRJW-UHFFFAOYSA-N 0 0 198.291 0.814 20 30 ACEDRN C=CCOC(=O)C1(O)CCOCC1 379377028 697852574 /nfs/dbraw/zinc/85/25/74/697852574.db2.gz VYGQAAPWPQBLTF-UHFFFAOYSA-N 0 0 186.207 0.257 20 30 ACEDRN N#CCCCOC(=O)[C@@H](O)C1CC1 379376770 697852677 /nfs/dbraw/zinc/85/26/77/697852677.db2.gz VAQWUMPWIDEYDX-QMMMGPOBSA-N 0 0 183.207 0.604 20 30 ACEDRN C=CCOC(=O)Cc1ccn(C)n1 379376986 697852685 /nfs/dbraw/zinc/85/26/85/697852685.db2.gz VUOSPBFVCVXLGD-UHFFFAOYSA-N 0 0 180.207 0.692 20 30 ACEDRN C#CCN[C@@H](CCO)c1ccco1 379376925 697852852 /nfs/dbraw/zinc/85/28/52/697852852.db2.gz VOQROHYYFOSUQR-VIFPVBQESA-N 0 0 179.219 0.926 20 30 ACEDRN N#CCCCOC(=O)[C@H](O)C1CC1 379376769 697852867 /nfs/dbraw/zinc/85/28/67/697852867.db2.gz VAQWUMPWIDEYDX-MRVPVSSYSA-N 0 0 183.207 0.604 20 30 ACEDRN C#CCN[C@H](CCO)c1ccco1 379376924 697852906 /nfs/dbraw/zinc/85/29/06/697852906.db2.gz VOQROHYYFOSUQR-SECBINFHSA-N 0 0 179.219 0.926 20 30 ACEDRN C#CCOC(=O)Cn1cc(Cl)cn1 379377495 697853100 /nfs/dbraw/zinc/85/31/00/697853100.db2.gz XUVQXLAQDPQRCU-UHFFFAOYSA-N 0 0 198.609 0.713 20 30 ACEDRN FC(F)(F)CNN=Cc1cc[nH]n1 379377420 697853136 /nfs/dbraw/zinc/85/31/36/697853136.db2.gz XNLKIZIKCFBLSB-UHFFFAOYSA-N 0 0 192.144 0.896 20 30 ACEDRN C=CCCCC(=O)NCCC(N)=O 379377588 697853397 /nfs/dbraw/zinc/85/33/97/697853397.db2.gz YETHHHBKMLKTCC-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN N#CCCCOC(=O)C1(O)CCC1 379377317 697853430 /nfs/dbraw/zinc/85/34/30/697853430.db2.gz XDIUBUMGVGJDLN-UHFFFAOYSA-N 0 0 183.207 0.748 20 30 ACEDRN C#CCNC(=O)NC(C)(C)COC 379378197 697853839 /nfs/dbraw/zinc/85/38/39/697853839.db2.gz ADCRKOURKCZKFT-UHFFFAOYSA-N 0 0 184.239 0.344 20 30 ACEDRN C=C(CO)C(=O)N(C(C)C)C1CC1 379378087 697853900 /nfs/dbraw/zinc/85/39/00/697853900.db2.gz AABICWJKSUHQQB-UHFFFAOYSA-N 0 0 183.251 0.934 20 30 ACEDRN CON=CC(=O)NCCC(F)(F)F 379378145 697853992 /nfs/dbraw/zinc/85/39/92/697853992.db2.gz ABNNYAMSYSSCRC-UHFFFAOYSA-N 0 0 198.144 0.687 20 30 ACEDRN C=CCOC(=O)[C@H](C)NC(=O)CC 379378538 697854334 /nfs/dbraw/zinc/85/43/34/697854334.db2.gz AKSRKRHDGDMPHR-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN C[C@](CO)(NC(=O)CC#N)C1CC1 379378863 697854411 /nfs/dbraw/zinc/85/44/11/697854411.db2.gz AYNMZFNMMFRJOP-SECBINFHSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@](CO)(NC(=O)CC#N)C1CC1 379378864 697854518 /nfs/dbraw/zinc/85/45/18/697854518.db2.gz AYNMZFNMMFRJOP-VIFPVBQESA-N 0 0 182.223 0.177 20 30 ACEDRN C=CCOC(=O)[C@@H](C)NC(=O)CC 379378535 697854528 /nfs/dbraw/zinc/85/45/28/697854528.db2.gz AKSRKRHDGDMPHR-SSDOTTSWSA-N 0 0 185.223 0.630 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ccc[nH]1 379379784 697855605 /nfs/dbraw/zinc/85/56/05/697855605.db2.gz CLDMUQLKCYHSEB-SSDOTTSWSA-N 0 0 181.239 0.709 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ccc[nH]1 379379788 697855653 /nfs/dbraw/zinc/85/56/53/697855653.db2.gz CLDMUQLKCYHSEB-ZETCQYMHSA-N 0 0 181.239 0.709 20 30 ACEDRN CCOC(CN(C)CC#N)OCC 379379420 697855664 /nfs/dbraw/zinc/85/56/64/697855664.db2.gz BCCKPHWBJMORBK-UHFFFAOYSA-N 0 0 186.255 0.841 20 30 ACEDRN C#CCOCCC(=O)NCC(C)C 379379905 697855884 /nfs/dbraw/zinc/85/58/84/697855884.db2.gz BJKHRPUJCKBDBJ-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN C=C(CO)C(=O)NC[C@H](CC)OC 379380170 697856015 /nfs/dbraw/zinc/85/60/15/697856015.db2.gz DHXARHBWKXFWCR-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN CC[C@@H](CO)C(=O)NC1(C#N)CC1 379379973 697856124 /nfs/dbraw/zinc/85/61/24/697856124.db2.gz BMKYFBQCWAROKA-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN C=C(CO)C(=O)NC[C@@H](CC)OC 379380169 697856184 /nfs/dbraw/zinc/85/61/84/697856184.db2.gz DHXARHBWKXFWCR-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN CC[C@H](CO)C(=O)NC1(C#N)CC1 379379972 697856208 /nfs/dbraw/zinc/85/62/08/697856208.db2.gz BMKYFBQCWAROKA-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN CC(C)CC=NN1C(=O)CNC1=O 379380579 697856491 /nfs/dbraw/zinc/85/64/91/697856491.db2.gz FBZHLYVWMLVYJR-UHFFFAOYSA-N 0 0 183.211 0.570 20 30 ACEDRN C#CCCON=C(N)COC(C)C 379380406 697856502 /nfs/dbraw/zinc/85/65/02/697856502.db2.gz BXSRLTDYNMHCOW-UHFFFAOYSA-N 0 0 184.239 0.933 20 30 ACEDRN CC(C)(C#N)CC(=O)OCCCO 379380321 697856663 /nfs/dbraw/zinc/85/66/63/697856663.db2.gz BVBPKCUBVHIZRZ-UHFFFAOYSA-N 0 0 185.223 0.852 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OCC1CC1 379381030 697857005 /nfs/dbraw/zinc/85/70/05/697857005.db2.gz CSCSYDQWOFZLCU-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN CC(=NOCC(N)=O)c1ccoc1 379381034 697857009 /nfs/dbraw/zinc/85/70/09/697857009.db2.gz CSWIBTSTFOODSM-UHFFFAOYSA-N 0 0 182.179 0.506 20 30 ACEDRN COCC(=NN[C@@H](C)CO)C(C)C 379380881 697857019 /nfs/dbraw/zinc/85/70/19/697857019.db2.gz CLOSGEOZPMCKON-QMMMGPOBSA-N 0 0 188.271 0.615 20 30 ACEDRN COCC(=NN[C@H](C)CO)C(C)C 379380880 697857028 /nfs/dbraw/zinc/85/70/28/697857028.db2.gz CLOSGEOZPMCKON-MRVPVSSYSA-N 0 0 188.271 0.615 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)CC1CC1 379381065 697857030 /nfs/dbraw/zinc/85/70/30/697857030.db2.gz GDVYSAHJWAOECY-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C[C@H](C=NOCC(N)=O)CCC#N 379380998 697857066 /nfs/dbraw/zinc/85/70/66/697857066.db2.gz CQWARIOPXWXWHR-ZETCQYMHSA-N 0 0 183.211 0.414 20 30 ACEDRN C[C@@H](C=NOCC(N)=O)CCC#N 379380996 697857177 /nfs/dbraw/zinc/85/71/77/697857177.db2.gz CQWARIOPXWXWHR-SSDOTTSWSA-N 0 0 183.211 0.414 20 30 ACEDRN CC#CC(=O)N[C@H](CO)CC1CC1 379381066 697857248 /nfs/dbraw/zinc/85/72/48/697857248.db2.gz GDVYSAHJWAOECY-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCNC(=O)[C@H](C)OCC1CC1 379381031 697857271 /nfs/dbraw/zinc/85/72/71/697857271.db2.gz CSCSYDQWOFZLCU-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C=CCNC(=O)CC1OCCCO1 379381670 697857452 /nfs/dbraw/zinc/85/74/52/697857452.db2.gz DEYJIRLFGCRJKA-UHFFFAOYSA-N 0 0 185.223 0.442 20 30 ACEDRN CC(=NNCC(F)F)c1cc[nH]n1 379381540 697857551 /nfs/dbraw/zinc/85/75/51/697857551.db2.gz HAJMJDLURKIOJD-UHFFFAOYSA-N 0 0 188.181 0.988 20 30 ACEDRN C#CCCCC(=O)N(C)C[C@@H](C)O 379381953 697857572 /nfs/dbraw/zinc/85/75/72/697857572.db2.gz DKGXDGXOXKAFGU-SECBINFHSA-N 0 0 183.251 0.629 20 30 ACEDRN C#CCOCCNC(=O)NCC=C 379382021 697858112 /nfs/dbraw/zinc/85/81/12/697858112.db2.gz DLZBDDVZMZCPRT-UHFFFAOYSA-N 0 0 182.223 0.121 20 30 ACEDRN CC#CC(=O)NCCOCC1CC1 379382322 697858270 /nfs/dbraw/zinc/85/82/70/697858270.db2.gz ISQVHMJSLUDMAK-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CNC(=O)CON=Cc1cccs1 379382551 697858661 /nfs/dbraw/zinc/85/86/61/697858661.db2.gz FFHFGQHGUOHNLT-UHFFFAOYSA-N 0 0 198.247 0.845 20 30 ACEDRN COCCCC(C)=NN[C@@H](C)CO 379382734 697858685 /nfs/dbraw/zinc/85/86/85/697858685.db2.gz FOBMVAABIJLNEC-VIFPVBQESA-N 0 0 188.271 0.759 20 30 ACEDRN COCCCC(C)=NN[C@H](C)CO 379382733 697858904 /nfs/dbraw/zinc/85/89/04/697858904.db2.gz FOBMVAABIJLNEC-SECBINFHSA-N 0 0 188.271 0.759 20 30 ACEDRN C#CCCCC(=O)OCC(=O)NC 379383345 697859398 /nfs/dbraw/zinc/85/93/98/697859398.db2.gz GDJZVSLZXFCJBW-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)CC1CC1 379383415 697859480 /nfs/dbraw/zinc/85/94/80/697859480.db2.gz GETQEIIELMCKSE-ZETCQYMHSA-N 0 0 180.207 0.241 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)CC1CC1 379383411 697859567 /nfs/dbraw/zinc/85/95/67/697859567.db2.gz GETQEIIELMCKSE-SSDOTTSWSA-N 0 0 180.207 0.241 20 30 ACEDRN CC#CCCNC(=O)NCCC#N 379384319 697859774 /nfs/dbraw/zinc/85/97/74/697859774.db2.gz NNXKCQQERPSCST-UHFFFAOYSA-N 0 0 179.223 0.613 20 30 ACEDRN C[C@H](C#N)OC(=O)C[C@@H]1CCOC1 379383901 697859792 /nfs/dbraw/zinc/85/97/92/697859792.db2.gz LWJOIJYRKZDMOF-SFYZADRCSA-N 0 0 183.207 0.868 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C[C@H](C)OC 379384175 697859812 /nfs/dbraw/zinc/85/98/12/697859812.db2.gz MYXWMEVCZCYPFJ-BDAKNGLRSA-N 0 0 183.251 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C[C@H](C)OC 379384177 697859819 /nfs/dbraw/zinc/85/98/19/697859819.db2.gz MYXWMEVCZCYPFJ-IUCAKERBSA-N 0 0 183.251 0.892 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C[C@@H](C)OC 379384176 697859832 /nfs/dbraw/zinc/85/98/32/697859832.db2.gz MYXWMEVCZCYPFJ-DTWKUNHWSA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCN(C)C(=O)CO[C@H](C)CC 379384023 697859851 /nfs/dbraw/zinc/85/98/51/697859851.db2.gz MNNJVERQJBHURD-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C[C@@H](C#N)OC(=O)C[C@@H]1CCOC1 379383902 697860084 /nfs/dbraw/zinc/86/00/84/697860084.db2.gz LWJOIJYRKZDMOF-YUMQZZPRSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@H](CO)NN=Cc1cccn1C 379383920 697859883 /nfs/dbraw/zinc/85/98/83/697859883.db2.gz LZFPIOAUDZXIHH-MRVPVSSYSA-N 0 0 181.239 0.329 20 30 ACEDRN C[C@@H](CO)NN=Cc1cccn1C 379383921 697859908 /nfs/dbraw/zinc/85/99/08/697859908.db2.gz LZFPIOAUDZXIHH-QMMMGPOBSA-N 0 0 181.239 0.329 20 30 ACEDRN C#CCN(C)C(=O)CO[C@@H](C)CC 379384024 697860002 /nfs/dbraw/zinc/86/00/02/697860002.db2.gz MNNJVERQJBHURD-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C[C@@H](C#N)OC(=O)C[C@H]1CCOC1 379383900 697860025 /nfs/dbraw/zinc/86/00/25/697860025.db2.gz LWJOIJYRKZDMOF-JGVFFNPUSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@H](C#N)OC(=O)C[C@H]1CCOC1 379383899 697860061 /nfs/dbraw/zinc/86/00/61/697860061.db2.gz LWJOIJYRKZDMOF-HTQZYQBOSA-N 0 0 183.207 0.868 20 30 ACEDRN C=C(C)CN(C)Cc1cnn(C)n1 379384329 697860075 /nfs/dbraw/zinc/86/00/75/697860075.db2.gz NPKRIEMHILAXIO-UHFFFAOYSA-N 0 0 180.255 0.823 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C[C@@H](C)OC 379384178 697860124 /nfs/dbraw/zinc/86/01/24/697860124.db2.gz MYXWMEVCZCYPFJ-RKDXNWHRSA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCOC(=O)c1ccc(CO)o1 379384340 697860132 /nfs/dbraw/zinc/86/01/32/697860132.db2.gz NQBACZLUDMMVDM-UHFFFAOYSA-N 0 0 180.159 0.562 20 30 ACEDRN Cn1cc(CC(=O)OCC#N)cn1 379384603 697860288 /nfs/dbraw/zinc/86/02/88/697860288.db2.gz OZPDUHNYNBCMHM-UHFFFAOYSA-N 0 0 179.179 0.029 20 30 ACEDRN CC#CCCOC(=O)C(C)(C)CO 379384894 697860408 /nfs/dbraw/zinc/86/04/08/697860408.db2.gz QMESMZIXJSTQPI-UHFFFAOYSA-N 0 0 184.235 0.962 20 30 ACEDRN CC(CCO)=NNC1CCOCC1 379384610 697860615 /nfs/dbraw/zinc/86/06/15/697860615.db2.gz PBBAINUNTMONKW-UHFFFAOYSA-N 0 0 186.255 0.513 20 30 ACEDRN C#CCSCCNC(=O)NCC=C 379384483 697860683 /nfs/dbraw/zinc/86/06/83/697860683.db2.gz OKGDAAYTLAGEIT-UHFFFAOYSA-N 0 0 198.291 0.838 20 30 ACEDRN C#CCC(C)(C)C(=O)NC[C@H](C)O 379385524 697861203 /nfs/dbraw/zinc/86/12/03/697861203.db2.gz TZVJUEHJQDMMEO-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN CO[C@H](C)CC(=O)N(C)CCC#N 379385615 697861223 /nfs/dbraw/zinc/86/12/23/697861223.db2.gz UOFKDGUGQJLOGD-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1ccoc1 379385449 697861237 /nfs/dbraw/zinc/86/12/37/697861237.db2.gz SYGPQEBVVMOBPX-ZETCQYMHSA-N 0 0 182.223 0.974 20 30 ACEDRN C=C[C@H](CO)NC(=O)OCC1CC1 379385728 697861264 /nfs/dbraw/zinc/86/12/64/697861264.db2.gz VDAKRZXNPLGOBI-MRVPVSSYSA-N 0 0 185.223 0.670 20 30 ACEDRN C=CCN(C)C(=O)c1noc(C)n1 379385668 697861293 /nfs/dbraw/zinc/86/12/93/697861293.db2.gz UWRMTGFDOPVKOC-UHFFFAOYSA-N 0 0 181.195 0.636 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 379385576 697861327 /nfs/dbraw/zinc/86/13/27/697861327.db2.gz UHZHCLKCAKCETM-RNFRBKRXSA-N 0 0 183.163 0.218 20 30 ACEDRN C#CCC(C)(C)C(=O)NC[C@@H](C)O 379385523 697861351 /nfs/dbraw/zinc/86/13/51/697861351.db2.gz TZVJUEHJQDMMEO-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCNC(=O)NCc1ccon1 379385538 697861355 /nfs/dbraw/zinc/86/13/55/697861355.db2.gz UCGABYDUWZRLCN-UHFFFAOYSA-N 0 0 181.195 0.660 20 30 ACEDRN CC(=NOCC(N)=O)c1ccco1 379385736 697861358 /nfs/dbraw/zinc/86/13/58/697861358.db2.gz VDLNCBOPSZJKPZ-UHFFFAOYSA-N 0 0 182.179 0.506 20 30 ACEDRN CO[C@@H](C)CC(=O)N(C)CCC#N 379385616 697861363 /nfs/dbraw/zinc/86/13/63/697861363.db2.gz UOFKDGUGQJLOGD-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CC(=NN[C@H](C)CO)c1ccoc1 379385448 697861456 /nfs/dbraw/zinc/86/14/56/697861456.db2.gz SYGPQEBVVMOBPX-SSDOTTSWSA-N 0 0 182.223 0.974 20 30 ACEDRN C#CCCCC(=O)N[C@H](C=C)CO 379385708 697861502 /nfs/dbraw/zinc/86/15/02/697861502.db2.gz UZZVTLPVJKHWQZ-SECBINFHSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCCSc1nnnn1CC=C 379386473 697861776 /nfs/dbraw/zinc/86/17/76/697861776.db2.gz XSQXFMATCGAFJP-UHFFFAOYSA-N 0 0 194.263 0.975 20 30 ACEDRN CC[C@H](COC)NC(=O)C=NOC 379386387 697861819 /nfs/dbraw/zinc/86/18/19/697861819.db2.gz XOLYRTUXVITCCL-SSDOTTSWSA-N 0 0 188.227 0.160 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cscn1 379386493 697861863 /nfs/dbraw/zinc/86/18/63/697861863.db2.gz XUYHNQGMAZAYGH-LURJTMIESA-N 0 0 199.279 0.838 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cscn1 379386494 697861907 /nfs/dbraw/zinc/86/19/07/697861907.db2.gz XUYHNQGMAZAYGH-ZCFIWIBFSA-N 0 0 199.279 0.838 20 30 ACEDRN CC[C@@H](COC)NC(=O)C=NOC 379386388 697862072 /nfs/dbraw/zinc/86/20/72/697862072.db2.gz XOLYRTUXVITCCL-ZETCQYMHSA-N 0 0 188.227 0.160 20 30 ACEDRN C=CCCOC(=O)[C@H](C)NC(C)=O 379386786 697862314 /nfs/dbraw/zinc/86/23/14/697862314.db2.gz YVDDZRMKKCPOBA-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN C=CCNC(=O)N[C@@H](CO)C1CC1 379387035 697862426 /nfs/dbraw/zinc/86/24/26/697862426.db2.gz ZSWYCGUEGBYXOR-QMMMGPOBSA-N 0 0 184.239 0.243 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)COC 379387180 697862476 /nfs/dbraw/zinc/86/24/76/697862476.db2.gz GVIKYWRIESUDMY-YUMQZZPRSA-N 0 0 184.239 0.342 20 30 ACEDRN C[C@@H](C#N)OCCSc1c[nH]nn1 379387111 697862544 /nfs/dbraw/zinc/86/25/44/697862544.db2.gz GRDMUIISYFHTPZ-LURJTMIESA-N 0 0 198.251 0.825 20 30 ACEDRN C=CCNC(=O)N[C@H](CO)C1CC1 379387034 697862551 /nfs/dbraw/zinc/86/25/51/697862551.db2.gz ZSWYCGUEGBYXOR-MRVPVSSYSA-N 0 0 184.239 0.243 20 30 ACEDRN C[C@H](C#N)OCCSc1c[nH]nn1 379387112 697862672 /nfs/dbraw/zinc/86/26/72/697862672.db2.gz GRDMUIISYFHTPZ-ZCFIWIBFSA-N 0 0 198.251 0.825 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C)COC 379387179 697862691 /nfs/dbraw/zinc/86/26/91/697862691.db2.gz GVIKYWRIESUDMY-SFYZADRCSA-N 0 0 184.239 0.342 20 30 ACEDRN CCC(COC)=NN[C@H]1CCOC1 379387558 697862944 /nfs/dbraw/zinc/86/29/44/697862944.db2.gz HRLIOROETAZGBZ-VIFPVBQESA-N 0 0 186.255 0.777 20 30 ACEDRN CCC(COC)=NN[C@@H]1CCOC1 379387557 697862987 /nfs/dbraw/zinc/86/29/87/697862987.db2.gz HRLIOROETAZGBZ-SECBINFHSA-N 0 0 186.255 0.777 20 30 ACEDRN C#CCNC(=O)C1(COC)CCC1 379387480 697863258 /nfs/dbraw/zinc/86/32/58/697863258.db2.gz HMKRFPQGJPEASR-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CO[C@@H](C)CC(=O)NC[C@@H](C)C#N 379387943 697863524 /nfs/dbraw/zinc/86/35/24/697863524.db2.gz IMNRVSBDFNGMSJ-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@@H](C)CC(=O)NC[C@H](C)C#N 379387942 697863530 /nfs/dbraw/zinc/86/35/30/697863530.db2.gz IMNRVSBDFNGMSJ-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](C)CC(=O)NC[C@@H](C)C#N 379387941 697863610 /nfs/dbraw/zinc/86/36/10/697863610.db2.gz IMNRVSBDFNGMSJ-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H](O)C(C)(C)C 379388066 697863621 /nfs/dbraw/zinc/86/36/21/697863621.db2.gz ITNKCNPLEMUCHV-RQJHMYQMSA-N 0 0 185.223 0.849 20 30 ACEDRN CO[C@H](C)CC(=O)NC[C@H](C)C#N 379387940 697863661 /nfs/dbraw/zinc/86/36/61/697863661.db2.gz IMNRVSBDFNGMSJ-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H](O)C(C)(C)C 379388065 697863735 /nfs/dbraw/zinc/86/37/35/697863735.db2.gz ITNKCNPLEMUCHV-RNFRBKRXSA-N 0 0 185.223 0.849 20 30 ACEDRN CC#CC(=O)NCC(=O)OC(C)C 379387932 697863753 /nfs/dbraw/zinc/86/37/53/697863753.db2.gz ILZUEEOYNRNQGD-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@H](O)C(C)(C)C 379388064 697863770 /nfs/dbraw/zinc/86/37/70/697863770.db2.gz ITNKCNPLEMUCHV-NKWVEPMBSA-N 0 0 185.223 0.849 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H](O)C(C)(C)C 379388063 697863815 /nfs/dbraw/zinc/86/38/15/697863815.db2.gz ITNKCNPLEMUCHV-BQBZGAKWSA-N 0 0 185.223 0.849 20 30 ACEDRN C#CCNC(=O)C1(CCOC)CC1 379388639 697864147 /nfs/dbraw/zinc/86/41/47/697864147.db2.gz JRWVBSOXUDYAQA-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CSCC#N 379388695 697864252 /nfs/dbraw/zinc/86/42/52/697864252.db2.gz JWPVEUOIHDFVLM-MRVPVSSYSA-N 0 0 196.275 0.723 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CSCC#N 379388696 697864263 /nfs/dbraw/zinc/86/42/63/697864263.db2.gz JWPVEUOIHDFVLM-QMMMGPOBSA-N 0 0 196.275 0.723 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1ncc[nH]1 379388637 697864265 /nfs/dbraw/zinc/86/42/65/697864265.db2.gz JRVIRDQWHGQIBV-ZETCQYMHSA-N 0 0 177.211 0.493 20 30 ACEDRN C[C@H](C#N)CNN=Cc1ncc[nH]1 379388636 697864323 /nfs/dbraw/zinc/86/43/23/697864323.db2.gz JRVIRDQWHGQIBV-SSDOTTSWSA-N 0 0 177.211 0.493 20 30 ACEDRN C#CCN(CC#N)CC1(C#N)CC1 379389006 697864664 /nfs/dbraw/zinc/86/46/64/697864664.db2.gz KRJNXRVUPDOFSR-UHFFFAOYSA-N 0 0 173.219 0.749 20 30 ACEDRN C#CCOC(=O)C1(C(=O)OC)CC1 379389199 697864682 /nfs/dbraw/zinc/86/46/82/697864682.db2.gz KZOYXJGTSFWTQG-UHFFFAOYSA-N 0 0 182.175 0.116 20 30 ACEDRN C#CCN(CC#N)Cc1ccno1 379389245 697864728 /nfs/dbraw/zinc/86/47/28/697864728.db2.gz LDSGKSALFDEKEW-UHFFFAOYSA-N 0 0 175.191 0.633 20 30 ACEDRN C=C(C)CNC(=O)NOCCOC 379389099 697864794 /nfs/dbraw/zinc/86/47/94/697864794.db2.gz KWAQUGPHHVMKNU-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCC(C)=O 379389116 697864842 /nfs/dbraw/zinc/86/48/42/697864842.db2.gz KWPLRADVTGXPCA-MRVPVSSYSA-N 0 0 181.235 0.884 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCC(C)=O 379389117 697864851 /nfs/dbraw/zinc/86/48/51/697864851.db2.gz KWPLRADVTGXPCA-QMMMGPOBSA-N 0 0 181.235 0.884 20 30 ACEDRN CC#CCNC(=O)CCOC(C)C 379388812 697864855 /nfs/dbraw/zinc/86/48/55/697864855.db2.gz KFBBMHQEEMEATC-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C=CCNC(=S)NCc1cocn1 379389952 697865007 /nfs/dbraw/zinc/86/50/07/697865007.db2.gz MQRBUIACGOTVDJ-UHFFFAOYSA-N 0 0 197.263 0.825 20 30 ACEDRN COC[C@H](C)NN=Cc1cc[nH]c1 379392152 697867819 /nfs/dbraw/zinc/86/78/19/697867819.db2.gz REVXJVFKEUEPPE-QMMMGPOBSA-N 0 0 181.239 0.973 20 30 ACEDRN C#CCN(CC(=O)N(C)C)C1CC1 379389917 697865064 /nfs/dbraw/zinc/86/50/64/697865064.db2.gz MPZSNKDOXOFIDJ-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1ccc[nH]1 379389854 697865189 /nfs/dbraw/zinc/86/51/89/697865189.db2.gz MLKXIRYMBQOCEA-VIFPVBQESA-N 0 0 179.223 0.727 20 30 ACEDRN C=CCCOC(=O)[C@H]1COCCO1 379389462 697865217 /nfs/dbraw/zinc/86/52/17/697865217.db2.gz LQPGZWMFLLKOFP-MRVPVSSYSA-N 0 0 186.207 0.521 20 30 ACEDRN C=CCCOC(=O)[C@@H]1COCCO1 379389463 697865242 /nfs/dbraw/zinc/86/52/42/697865242.db2.gz LQPGZWMFLLKOFP-QMMMGPOBSA-N 0 0 186.207 0.521 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1ccc[nH]1 379389853 697865311 /nfs/dbraw/zinc/86/53/11/697865311.db2.gz MLKXIRYMBQOCEA-SECBINFHSA-N 0 0 179.223 0.727 20 30 ACEDRN C#CCN(CC#N)Cc1c[nH]cn1 379389693 697865345 /nfs/dbraw/zinc/86/53/45/697865345.db2.gz MBYDWLUFEZMLRB-UHFFFAOYSA-N 0 0 174.207 0.368 20 30 ACEDRN C#CCN(C)C(=O)C[C@@H](O)CCC 379390121 697865640 /nfs/dbraw/zinc/86/56/40/697865640.db2.gz NAKNAASSJWUEGP-VIFPVBQESA-N 0 0 183.251 0.629 20 30 ACEDRN CC#CCNC(=O)NOCC(F)F 379390211 697865680 /nfs/dbraw/zinc/86/56/80/697865680.db2.gz NFEFFLIYIHEZNT-UHFFFAOYSA-N 0 0 192.165 0.506 20 30 ACEDRN CN(C)C(=S)NN=Cc1c[nH]cn1 379390061 697865687 /nfs/dbraw/zinc/86/56/87/697865687.db2.gz MWKCHBYNSSIFLC-UHFFFAOYSA-N 0 0 197.267 0.180 20 30 ACEDRN COC[C@@H](C)NC(=O)NCCC#N 379390214 697865706 /nfs/dbraw/zinc/86/57/06/697865706.db2.gz NFJCCEQWRNKRCP-SSDOTTSWSA-N 0 0 185.227 0.234 20 30 ACEDRN C#CCCS(=O)(=O)N[C@@H](C#C)CC 379390054 697865750 /nfs/dbraw/zinc/86/57/50/697865750.db2.gz MVXJGKWBFKFPGC-VIFPVBQESA-N 0 0 199.275 0.341 20 30 ACEDRN C#CCN(C)C(=O)C[C@H](O)CCC 379390120 697865761 /nfs/dbraw/zinc/86/57/61/697865761.db2.gz NAKNAASSJWUEGP-SECBINFHSA-N 0 0 183.251 0.629 20 30 ACEDRN C#CCCS(=O)(=O)N[C@H](C#C)CC 379390053 697865764 /nfs/dbraw/zinc/86/57/64/697865764.db2.gz MVXJGKWBFKFPGC-SECBINFHSA-N 0 0 199.275 0.341 20 30 ACEDRN COCC#CCON=C(N)C(C)C 379390204 697865797 /nfs/dbraw/zinc/86/57/97/697865797.db2.gz NEYPZWMWPXNQED-UHFFFAOYSA-N 0 0 184.239 0.791 20 30 ACEDRN C[C@H]1CN(C)CC1=NNCC(F)F 379390546 697865895 /nfs/dbraw/zinc/86/58/95/697865895.db2.gz OGDQSQGHWLWOSQ-LURJTMIESA-N 0 0 191.225 0.779 20 30 ACEDRN CCCNN=Cc1cn(C)[nH]c1=O 379390949 697865956 /nfs/dbraw/zinc/86/59/56/697865956.db2.gz USNYXVPVLUQQTN-UHFFFAOYSA-N 0 0 182.227 0.459 20 30 ACEDRN C=CCCC(=O)NN1CN=NC1=O 379390737 697866042 /nfs/dbraw/zinc/86/60/42/697866042.db2.gz OLMQMJAGPDESCA-UHFFFAOYSA-N 0 0 182.183 0.020 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1nccs1 379390799 697866048 /nfs/dbraw/zinc/86/60/48/697866048.db2.gz PQDWRKCCFZNVSG-LURJTMIESA-N 0 0 199.231 0.733 20 30 ACEDRN C[C@@H]1CN(C)CC1=NNCC(F)F 379390629 697866074 /nfs/dbraw/zinc/86/60/74/697866074.db2.gz OGDQSQGHWLWOSQ-ZCFIWIBFSA-N 0 0 191.225 0.779 20 30 ACEDRN N#CC1CN(C(=O)OCC2CC2)C1 379390646 697866145 /nfs/dbraw/zinc/86/61/45/697866145.db2.gz JYKAFESTGBSRGV-UHFFFAOYSA-N 0 0 180.207 0.988 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@H]1CCOC1 379390977 697866168 /nfs/dbraw/zinc/86/61/68/697866168.db2.gz VULDLCJLYVSDRC-YUMQZZPRSA-N 0 0 186.207 0.113 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@@H]1CCOC1 379390973 697866198 /nfs/dbraw/zinc/86/61/98/697866198.db2.gz VULDLCJLYVSDRC-HTQZYQBOSA-N 0 0 186.207 0.113 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@H]1CCOC1 379390974 697866207 /nfs/dbraw/zinc/86/62/07/697866207.db2.gz VULDLCJLYVSDRC-JGVFFNPUSA-N 0 0 186.207 0.113 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1nccs1 379390800 697866283 /nfs/dbraw/zinc/86/62/83/697866283.db2.gz PQDWRKCCFZNVSG-ZCFIWIBFSA-N 0 0 199.231 0.733 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@@H]1CCOC1 379390976 697866297 /nfs/dbraw/zinc/86/62/97/697866297.db2.gz VULDLCJLYVSDRC-SFYZADRCSA-N 0 0 186.207 0.113 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 379391132 697866639 /nfs/dbraw/zinc/86/66/39/697866639.db2.gz OYPRQESDLRMSFJ-RRKCRQDMSA-N 0 0 184.195 0.342 20 30 ACEDRN C=CCOC(=O)[C@@H]1CCC(=O)NC1 379391136 697866704 /nfs/dbraw/zinc/86/67/04/697866704.db2.gz OYTSCVXXWMZNGH-SSDOTTSWSA-N 0 0 183.207 0.242 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)COC 379391155 697866735 /nfs/dbraw/zinc/86/67/35/697866735.db2.gz OZJICYQIBOLXDL-MRVPVSSYSA-N 0 0 184.239 0.201 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)COC 379391474 697866763 /nfs/dbraw/zinc/86/67/63/697866763.db2.gz PRTDFGPZFTXPLE-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)COC 379391156 697866884 /nfs/dbraw/zinc/86/68/84/697866884.db2.gz OZJICYQIBOLXDL-QMMMGPOBSA-N 0 0 184.239 0.201 20 30 ACEDRN C=CCOC(=O)[C@H]1CCC(=O)NC1 379391137 697866888 /nfs/dbraw/zinc/86/68/88/697866888.db2.gz OYTSCVXXWMZNGH-ZETCQYMHSA-N 0 0 183.207 0.242 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](CC)OC 379391864 697867058 /nfs/dbraw/zinc/86/70/58/697867058.db2.gz QNYLHMBQIWBCPR-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](CC)OC 379391863 697867119 /nfs/dbraw/zinc/86/71/19/697867119.db2.gz QNYLHMBQIWBCPR-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CCC[C@@](C)(O)C(=O)NCCC#N 379391803 697867179 /nfs/dbraw/zinc/86/71/79/697867179.db2.gz QLPYLCKFKOLFFE-SECBINFHSA-N 0 0 184.239 0.567 20 30 ACEDRN CCC[C@](C)(O)C(=O)NCCC#N 379391804 697867208 /nfs/dbraw/zinc/86/72/08/697867208.db2.gz QLPYLCKFKOLFFE-VIFPVBQESA-N 0 0 184.239 0.567 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](F)C(C)C 379391785 697867307 /nfs/dbraw/zinc/86/73/07/697867307.db2.gz QLKAPPBTNQUDOV-SFYZADRCSA-N 0 0 189.230 0.644 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](F)C(C)C 379391783 697867480 /nfs/dbraw/zinc/86/74/80/697867480.db2.gz QLKAPPBTNQUDOV-HTQZYQBOSA-N 0 0 189.230 0.644 20 30 ACEDRN C=CCCOC(=O)C1=COCCO1 379392189 697867697 /nfs/dbraw/zinc/86/76/97/697867697.db2.gz RHGLNAPWYYUAOQ-UHFFFAOYSA-N 0 0 184.191 0.994 20 30 ACEDRN C[C@H](OCC1CC1)C(=O)OCC#N 379391995 697867720 /nfs/dbraw/zinc/86/77/20/697867720.db2.gz QYMOXUUOOCPMQZ-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN COC[C@@H](C)NN=Cc1cc[nH]c1 379392151 697867748 /nfs/dbraw/zinc/86/77/48/697867748.db2.gz REVXJVFKEUEPPE-MRVPVSSYSA-N 0 0 181.239 0.973 20 30 ACEDRN C[C@@H](OCC1CC1)C(=O)OCC#N 379391994 697867756 /nfs/dbraw/zinc/86/77/56/697867756.db2.gz QYMOXUUOOCPMQZ-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C=CCN(C)C(=O)c1cnn(C)n1 379392285 697867794 /nfs/dbraw/zinc/86/77/94/697867794.db2.gz RNQBIBQBIBNDFE-UHFFFAOYSA-N 0 0 180.211 0.073 20 30 ACEDRN CN(C)C(=S)NN=Cc1cc[nH]c1 379392005 697867846 /nfs/dbraw/zinc/86/78/46/697867846.db2.gz QZDRHKJWXXVUAL-UHFFFAOYSA-N 0 0 196.279 0.785 20 30 ACEDRN CC(=NN[C@@H](C)CO)c1cncs1 379392144 697867871 /nfs/dbraw/zinc/86/78/71/697867871.db2.gz RERRTRQHDYFNOC-LURJTMIESA-N 0 0 199.279 0.838 20 30 ACEDRN C=CCN(C)CC(=O)NCCC#N 379392266 697867879 /nfs/dbraw/zinc/86/78/79/697867879.db2.gz RMRKPLRHQDESBJ-UHFFFAOYSA-N 0 0 181.239 0.134 20 30 ACEDRN C=CCCOC(=O)CC(=O)NCC 379392262 697867889 /nfs/dbraw/zinc/86/78/89/697867889.db2.gz RMKOAFOGQGMNLZ-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CC(=NN[C@H](C)CO)c1cncs1 379392145 697867940 /nfs/dbraw/zinc/86/79/40/697867940.db2.gz RERRTRQHDYFNOC-ZCFIWIBFSA-N 0 0 199.279 0.838 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H](C)CO 379392589 697868217 /nfs/dbraw/zinc/86/82/17/697868217.db2.gz SCWDSMCHBWYCOU-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCNN=C(C)c1cnn(C)c1 379393034 697868323 /nfs/dbraw/zinc/86/83/23/697868323.db2.gz TVCZDVXFNIVGOK-UHFFFAOYSA-N 0 0 178.239 0.920 20 30 ACEDRN CC#CCCCC(=O)OCC(N)=O 379392732 697868492 /nfs/dbraw/zinc/86/84/92/697868492.db2.gz SNVXEQCRIIYFGC-UHFFFAOYSA-N 0 0 183.207 0.209 20 30 ACEDRN CC(CCO)=NOC1CCOCC1 379392482 697868509 /nfs/dbraw/zinc/86/85/09/697868509.db2.gz RZKIRLDMXZNEPK-UHFFFAOYSA-N 0 0 187.239 0.940 20 30 ACEDRN C#C[C@H](C)NC(=O)CCOC(C)C 379392678 697868513 /nfs/dbraw/zinc/86/85/13/697868513.db2.gz SKMCJQUHERDIPQ-VIFPVBQESA-N 0 0 183.251 0.939 20 30 ACEDRN C(=NN1CCOCC1)[C@H]1CCOC1 379392658 697868516 /nfs/dbraw/zinc/86/85/16/697868516.db2.gz SIVQYUHKGGCIFI-SECBINFHSA-N 0 0 184.239 0.341 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCOC(C)C 379392677 697868531 /nfs/dbraw/zinc/86/85/31/697868531.db2.gz SKMCJQUHERDIPQ-SECBINFHSA-N 0 0 183.251 0.939 20 30 ACEDRN C(=NN1CCOCC1)[C@@H]1CCOC1 379392659 697868539 /nfs/dbraw/zinc/86/85/39/697868539.db2.gz SIVQYUHKGGCIFI-VIFPVBQESA-N 0 0 184.239 0.341 20 30 ACEDRN C(=NN[C@@H]1CCSC1)c1ncc[nH]1 379393421 697868827 /nfs/dbraw/zinc/86/88/27/697868827.db2.gz URVNRVBEYLASFV-SSDOTTSWSA-N 0 0 196.279 0.839 20 30 ACEDRN C#CC[N@@H+](CCC(=O)NC)C1CC1 379393412 697868861 /nfs/dbraw/zinc/86/88/61/697868861.db2.gz UQZLQUYQQQECJK-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN C#CC(=O)N(CCC)CC(C)(C)O 379393591 697868974 /nfs/dbraw/zinc/86/89/74/697868974.db2.gz VDYOMMUNJDFQHH-UHFFFAOYSA-N 0 0 183.251 0.629 20 30 ACEDRN C(=NN[C@H]1CCSC1)c1ncc[nH]1 379393422 697868988 /nfs/dbraw/zinc/86/89/88/697868988.db2.gz URVNRVBEYLASFV-ZETCQYMHSA-N 0 0 196.279 0.839 20 30 ACEDRN C#CCCOC(=O)[C@@H]1C[C@@H]1OCC 379393757 697869293 /nfs/dbraw/zinc/86/92/93/697869293.db2.gz VOAZIMMDYICXFB-BDAKNGLRSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCCSc1nnc(CC)n1N 379393732 697869301 /nfs/dbraw/zinc/86/93/01/697869301.db2.gz VMJROEGTLIJSMV-UHFFFAOYSA-N 0 0 196.279 0.670 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@@H]1OCC 379393759 697869326 /nfs/dbraw/zinc/86/93/26/697869326.db2.gz VOAZIMMDYICXFB-IUCAKERBSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCCOC(=O)[C@@H]1C[C@H]1OCC 379393760 697869359 /nfs/dbraw/zinc/86/93/59/697869359.db2.gz VOAZIMMDYICXFB-RKDXNWHRSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@H]1OCC 379393758 697869369 /nfs/dbraw/zinc/86/93/69/697869369.db2.gz VOAZIMMDYICXFB-DTWKUNHWSA-N 0 0 182.219 0.978 20 30 ACEDRN C=CCOC(=O)CCn1ccnn1 379394513 697869704 /nfs/dbraw/zinc/86/97/04/697869704.db2.gz XOLJAWUPPKTYCJ-UHFFFAOYSA-N 0 0 181.195 0.397 20 30 ACEDRN COCC#CCOC(=O)C1(C)CC1 379394530 697869755 /nfs/dbraw/zinc/86/97/55/697869755.db2.gz XQRSQVQTNDAZAC-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C(=NN1CCOCC1)c1cc[nH]n1 379394241 697869791 /nfs/dbraw/zinc/86/97/91/697869791.db2.gz WVSAPYQRNTYKMI-UHFFFAOYSA-N 0 0 180.211 0.076 20 30 ACEDRN C#CCN1CCOC[C@@H]1CCOC 379394497 697869909 /nfs/dbraw/zinc/86/99/09/697869909.db2.gz XNAHJCNNFPAZIL-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCN1CCOC[C@H]1CCOC 379394498 697869959 /nfs/dbraw/zinc/86/99/59/697869959.db2.gz XNAHJCNNFPAZIL-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCOCCNC(=O)C(C)(F)F 379394772 697870380 /nfs/dbraw/zinc/87/03/80/697870380.db2.gz YCBXOCNBSOQNRB-UHFFFAOYSA-N 0 0 191.177 0.408 20 30 ACEDRN CC(C)CNN=C1CCN(C)C1=O 379395122 697870473 /nfs/dbraw/zinc/87/04/73/697870473.db2.gz YPUUOLZUWOYHSW-UHFFFAOYSA-N 0 0 183.255 0.450 20 30 ACEDRN C#CCCCC(=O)N[C@@H](CC)CO 379395483 697870963 /nfs/dbraw/zinc/87/09/63/697870963.db2.gz ZQXCWYONZLIEPZ-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C[C@H](CO)NN=C1CC(C(F)F)C1 379396824 697871466 /nfs/dbraw/zinc/87/14/66/697871466.db2.gz DAROTBJOMZBGBH-LWOQYNTDSA-N 0 0 192.209 0.988 20 30 ACEDRN C[C@@H](CO)NN=C1CC(C(F)F)C1 379396825 697871556 /nfs/dbraw/zinc/87/15/56/697871556.db2.gz DAROTBJOMZBGBH-ZBHICJROSA-N 0 0 192.209 0.988 20 30 ACEDRN CC[C@H](C)C=NN1C(=O)CNC1=O 379396526 697871680 /nfs/dbraw/zinc/87/16/80/697871680.db2.gz HORHRFRSJPMLCV-LURJTMIESA-N 0 0 183.211 0.570 20 30 ACEDRN CC[C@@H](C)C=NN1C(=O)CNC1=O 379396527 697871776 /nfs/dbraw/zinc/87/17/76/697871776.db2.gz HORHRFRSJPMLCV-ZCFIWIBFSA-N 0 0 183.211 0.570 20 30 ACEDRN C[C@H]1OCCC1=NN[C@H]1CCOC1 379396868 697872118 /nfs/dbraw/zinc/87/21/18/697872118.db2.gz JTHQHTGCJMMZKF-SFYZADRCSA-N 0 0 184.239 0.530 20 30 ACEDRN C[C@@H]1OCCC1=NN[C@H]1CCOC1 379396869 697872295 /nfs/dbraw/zinc/87/22/95/697872295.db2.gz JTHQHTGCJMMZKF-YUMQZZPRSA-N 0 0 184.239 0.530 20 30 ACEDRN CON=CC(=O)N(C)C[C@@H](C)OC 379397153 697872298 /nfs/dbraw/zinc/87/22/98/697872298.db2.gz LLJCNLHMWVYRDJ-SSDOTTSWSA-N 0 0 188.227 0.112 20 30 ACEDRN CON=CC(=O)N(C)C[C@H](C)OC 379397155 697872374 /nfs/dbraw/zinc/87/23/74/697872374.db2.gz LLJCNLHMWVYRDJ-ZETCQYMHSA-N 0 0 188.227 0.112 20 30 ACEDRN C[C@H]1OCCC1=NN[C@@H]1CCOC1 379396866 697872377 /nfs/dbraw/zinc/87/23/77/697872377.db2.gz JTHQHTGCJMMZKF-HTQZYQBOSA-N 0 0 184.239 0.530 20 30 ACEDRN C[C@@H]1OCCC1=NN[C@@H]1CCOC1 379396867 697872393 /nfs/dbraw/zinc/87/23/93/697872393.db2.gz JTHQHTGCJMMZKF-JGVFFNPUSA-N 0 0 184.239 0.530 20 30 ACEDRN C#CCCCC(=O)NCC(C)(C)O 379397570 697872933 /nfs/dbraw/zinc/87/29/33/697872933.db2.gz DUHRVYDEKBXTMZ-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CC(=O)NC[C@@](C)(OC)C1CC1 379398741 697873200 /nfs/dbraw/zinc/87/32/00/697873200.db2.gz YXQZLBCPGSRKSZ-SNVBAGLBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(=O)NC[C@](C)(OC)C1CC1 379398740 697873420 /nfs/dbraw/zinc/87/34/20/697873420.db2.gz YXQZLBCPGSRKSZ-JTQLQIEISA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CC(=O)N(CCCO)C1CC1 379398511 697873475 /nfs/dbraw/zinc/87/34/75/697873475.db2.gz FTDDROPNWCTZHB-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN CON=CC(=O)N(C)C[C@H](C)C#N 379398749 697873545 /nfs/dbraw/zinc/87/35/45/697873545.db2.gz ZAIWPWQSTVNMKH-SSDOTTSWSA-N 0 0 183.211 0.237 20 30 ACEDRN CON=CC(=O)N(C)C[C@@H](C)C#N 379398750 697873556 /nfs/dbraw/zinc/87/35/56/697873556.db2.gz ZAIWPWQSTVNMKH-ZETCQYMHSA-N 0 0 183.211 0.237 20 30 ACEDRN C=CCCOC(=O)CNC(=O)OC 379399576 697874463 /nfs/dbraw/zinc/87/44/63/697874463.db2.gz HGNMHKPNFUPUIF-UHFFFAOYSA-N 0 0 187.195 0.462 20 30 ACEDRN C#CCN(C)CC(=O)NCC1CC1 379399719 697874504 /nfs/dbraw/zinc/87/45/04/697874504.db2.gz HNOKCCTUVAZCGE-UHFFFAOYSA-N 0 0 180.251 0.078 20 30 ACEDRN C#CCOCCNC(=O)C(C)(C)C 379399860 697874610 /nfs/dbraw/zinc/87/46/10/697874610.db2.gz HRBFQWVBIGFVKY-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN CC(=NNCC(F)F)c1ncc[nH]1 379399729 697874798 /nfs/dbraw/zinc/87/47/98/697874798.db2.gz HOBOTYADZCPBIH-UHFFFAOYSA-N 0 0 188.181 0.988 20 30 ACEDRN C#CCNC(=O)NC1(COC)CC1 379400848 697875826 /nfs/dbraw/zinc/87/58/26/697875826.db2.gz JOUIJVCOTTXYBO-UHFFFAOYSA-N 0 0 182.223 0.098 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)NCCC#N 379400206 697874949 /nfs/dbraw/zinc/87/49/49/697874949.db2.gz IGJTWQHCVSEILP-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](OC)C(C)C 379400001 697874993 /nfs/dbraw/zinc/87/49/93/697874993.db2.gz HZWCFIPWOROFNB-IUCAKERBSA-N 0 0 183.251 0.795 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)NCCC#N 379400204 697875099 /nfs/dbraw/zinc/87/50/99/697875099.db2.gz IGJTWQHCVSEILP-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](OC)C(C)C 379400000 697875168 /nfs/dbraw/zinc/87/51/68/697875168.db2.gz HZWCFIPWOROFNB-DTWKUNHWSA-N 0 0 183.251 0.795 20 30 ACEDRN CO[C@@H](C)CC(=O)NCCCC#N 379400147 697875172 /nfs/dbraw/zinc/87/51/72/697875172.db2.gz ICVIGYZULSXBMC-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@H](C)CC(=O)NCCCC#N 379400146 697875177 /nfs/dbraw/zinc/87/51/77/697875177.db2.gz ICVIGYZULSXBMC-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](OC)C(C)C 379399999 697875201 /nfs/dbraw/zinc/87/52/01/697875201.db2.gz HZWCFIPWOROFNB-BDAKNGLRSA-N 0 0 183.251 0.795 20 30 ACEDRN CC(C)CNN=Cc1cn(C)nn1 379400567 697875217 /nfs/dbraw/zinc/87/52/17/697875217.db2.gz IXHXREQASBLFQM-UHFFFAOYSA-N 0 0 181.243 0.395 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1cc[nH]n1 379400561 697875222 /nfs/dbraw/zinc/87/52/22/697875222.db2.gz IXCJQGDUKLHJKE-QMMMGPOBSA-N 0 0 180.211 0.122 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)NCCC#N 379400207 697875252 /nfs/dbraw/zinc/87/52/52/697875252.db2.gz IGJTWQHCVSEILP-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](OC)C(C)C 379400002 697875325 /nfs/dbraw/zinc/87/53/25/697875325.db2.gz HZWCFIPWOROFNB-RKDXNWHRSA-N 0 0 183.251 0.795 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)NCCC#N 379400205 697875337 /nfs/dbraw/zinc/87/53/37/697875337.db2.gz IGJTWQHCVSEILP-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1cc[nH]n1 379400560 697875379 /nfs/dbraw/zinc/87/53/79/697875379.db2.gz IXCJQGDUKLHJKE-MRVPVSSYSA-N 0 0 180.211 0.122 20 30 ACEDRN C#CCON=Cc1cnn(C=C)c1 379401054 697875662 /nfs/dbraw/zinc/87/56/62/697875662.db2.gz JXNGWNIUOOCFLH-UHFFFAOYSA-N 0 0 175.191 0.967 20 30 ACEDRN CC(C)CNN=Cc1cncn1C 379401179 697875784 /nfs/dbraw/zinc/87/57/84/697875784.db2.gz KHAHBXFYSGTYNL-UHFFFAOYSA-N 0 0 180.255 1.000 20 30 ACEDRN C#CCN(CC)Cc1ccnn1C 379401081 697875758 /nfs/dbraw/zinc/87/57/58/697875758.db2.gz JZGXLUPQBGFXAD-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C#CCC(C)(C)C(=O)NCCCO 379401024 697875940 /nfs/dbraw/zinc/87/59/40/697875940.db2.gz JUJCFVFHSFAHTC-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN COCCN(C)C(=O)NCCC#N 379400731 697875982 /nfs/dbraw/zinc/87/59/82/697875982.db2.gz JGOGQWNRFVILKP-UHFFFAOYSA-N 0 0 185.227 0.188 20 30 ACEDRN CC#CC(=O)NCCCCCOC 379401607 697876390 /nfs/dbraw/zinc/87/63/90/697876390.db2.gz LBDXEDWJJFUMQO-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CCn1nccc1C=NNC1CC1 379401503 697876406 /nfs/dbraw/zinc/87/64/06/697876406.db2.gz KUVNEYWMJFFZTE-UHFFFAOYSA-N 0 0 178.239 0.989 20 30 ACEDRN C#CCN(CC#N)CCC(C)(C)O 379401675 697876506 /nfs/dbraw/zinc/87/65/06/697876506.db2.gz LFWGMYAJKRZSJS-UHFFFAOYSA-N 0 0 180.251 0.606 20 30 ACEDRN CC(CCO)N=Nc1ncccn1 379401627 697876510 /nfs/dbraw/zinc/87/65/10/697876510.db2.gz LCMQDHMNFPSZRO-UHFFFAOYSA-N 0 0 180.211 0.647 20 30 ACEDRN C=CCN(Cn1cnnc1)C1CC1 379402280 697876985 /nfs/dbraw/zinc/87/69/85/697876985.db2.gz MRYTVNRFWHNZCN-UHFFFAOYSA-N 0 0 178.239 0.886 20 30 ACEDRN C=CCOC(=O)[C@H]1C[C@H]1C(=O)OC 379402185 697877096 /nfs/dbraw/zinc/87/70/96/697877096.db2.gz MMLNPOGPJWUBNY-RQJHMYQMSA-N 0 0 184.191 0.525 20 30 ACEDRN C#C[C@@H](C)NC(=O)CSCC(C)=O 379402541 697877451 /nfs/dbraw/zinc/87/74/51/697877451.db2.gz NJCWURXTOGZTCZ-SSDOTTSWSA-N 0 0 199.275 0.447 20 30 ACEDRN C#CCN(CC#N)CCC[C@H](C)O 379403102 697877549 /nfs/dbraw/zinc/87/75/49/697877549.db2.gz OIUZIJGQCDRDFC-JTQLQIEISA-N 0 0 180.251 0.606 20 30 ACEDRN C#C[C@H](C)NC(=O)CSCC(C)=O 379402542 697877688 /nfs/dbraw/zinc/87/76/88/697877688.db2.gz NJCWURXTOGZTCZ-ZETCQYMHSA-N 0 0 199.275 0.447 20 30 ACEDRN C#CCN(CC#N)CCC[C@@H](C)O 379403103 697877712 /nfs/dbraw/zinc/87/77/12/697877712.db2.gz OIUZIJGQCDRDFC-SNVBAGLBSA-N 0 0 180.251 0.606 20 30 ACEDRN C#CCNC(=O)NCCCCOC 379403528 697877991 /nfs/dbraw/zinc/87/79/91/697877991.db2.gz PNZRHURWJKWYIM-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN C#CCON=C(CCOC)COC 379403268 697878245 /nfs/dbraw/zinc/87/82/45/697878245.db2.gz OUXFSPXWPIZMOI-UHFFFAOYSA-N 0 0 185.223 0.675 20 30 ACEDRN C#CC[N@H+]1CCC[C@H]1CC(=O)OC 379403512 697878266 /nfs/dbraw/zinc/87/82/66/697878266.db2.gz PMLXNGDIGCCAQE-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC[N@H+]1CCC[C@@H]1CC(=O)OC 379403511 697878307 /nfs/dbraw/zinc/87/83/07/697878307.db2.gz PMLXNGDIGCCAQE-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C=CCOC(=O)CNC(=O)OCC 379403916 697878605 /nfs/dbraw/zinc/87/86/05/697878605.db2.gz QISPRZCQEPXHKC-UHFFFAOYSA-N 0 0 187.195 0.462 20 30 ACEDRN C#CCN(CC)[C@@H](C)C(=O)N(C)C 379403706 697878610 /nfs/dbraw/zinc/87/86/10/697878610.db2.gz PYMRDTJFEJVRNK-VIFPVBQESA-N 0 0 182.267 0.418 20 30 ACEDRN CC#CCOC(=O)[C@@](C)(O)C1CC1 379403734 697878748 /nfs/dbraw/zinc/87/87/48/697878748.db2.gz PZVUBURRRCSQHW-JTQLQIEISA-N 0 0 182.219 0.714 20 30 ACEDRN CC#CCOC(=O)[C@](C)(O)C1CC1 379403735 697878812 /nfs/dbraw/zinc/87/88/12/697878812.db2.gz PZVUBURRRCSQHW-SNVBAGLBSA-N 0 0 182.219 0.714 20 30 ACEDRN CC(C)CNN=Cc1cnnn1C 379403800 697878837 /nfs/dbraw/zinc/87/88/37/697878837.db2.gz QCUKXOQARMMSPG-UHFFFAOYSA-N 0 0 181.243 0.395 20 30 ACEDRN C#CCN(CC)[C@H](C)C(=O)N(C)C 379403705 697878867 /nfs/dbraw/zinc/87/88/67/697878867.db2.gz PYMRDTJFEJVRNK-SECBINFHSA-N 0 0 182.267 0.418 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN1CCN(C)CC1 379412691 697888075 /nfs/dbraw/zinc/88/80/75/697888075.db2.gz KRTXVYNBZSUMKC-VHSXEESVSA-N 0 0 181.283 0.876 20 30 ACEDRN CC#CCOC(=O)[C@H]1C[C@@H]1OCC 379404384 697879081 /nfs/dbraw/zinc/87/90/81/697879081.db2.gz RKNXNAZFCWMFRV-IUCAKERBSA-N 0 0 182.219 0.978 20 30 ACEDRN CC(=NN[C@H](C)CO)[C@H]1CCOC1 379404295 697879084 /nfs/dbraw/zinc/87/90/84/697879084.db2.gz RFAHDDRLFCCHDS-APPZFPTMSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NN[C@@H](C)CO)[C@H]1CCOC1 379404296 697879120 /nfs/dbraw/zinc/87/91/20/697879120.db2.gz RFAHDDRLFCCHDS-CBAPKCEASA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NN[C@@H](C)CO)[C@@H]1CCOC1 379404297 697879181 /nfs/dbraw/zinc/87/91/81/697879181.db2.gz RFAHDDRLFCCHDS-IONNQARKSA-N 0 0 186.255 0.369 20 30 ACEDRN C=C(C)CCOC(=O)[C@@H](O)COC 379404124 697879187 /nfs/dbraw/zinc/87/91/87/697879187.db2.gz QWALAIFEAKCNRQ-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN Cc1ccoc1C=NN[C@H](C)CO 379405993 697881063 /nfs/dbraw/zinc/88/10/63/697881063.db2.gz VGZKPNKFRLSVKO-MRVPVSSYSA-N 0 0 182.223 0.892 20 30 ACEDRN CC(=NN[C@H](C)CO)[C@@H]1CCOC1 379404298 697879239 /nfs/dbraw/zinc/87/92/39/697879239.db2.gz RFAHDDRLFCCHDS-VXNVDRBHSA-N 0 0 186.255 0.369 20 30 ACEDRN CC#CCOC(=O)[C@H]1C[C@H]1OCC 379404383 697879257 /nfs/dbraw/zinc/87/92/57/697879257.db2.gz RKNXNAZFCWMFRV-DTWKUNHWSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCC(C)(C)C(=O)NOCCO 379404429 697879276 /nfs/dbraw/zinc/87/92/76/697879276.db2.gz RNFNJKYZGIZJMD-UHFFFAOYSA-N 0 0 185.223 0.076 20 30 ACEDRN CC#CCCOC(=O)c1cn[nH]n1 379404188 697879330 /nfs/dbraw/zinc/87/93/30/697879330.db2.gz RBGPCAQRNIHCJZ-UHFFFAOYSA-N 0 0 179.179 0.375 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@H]1OCC 379404385 697879405 /nfs/dbraw/zinc/87/94/05/697879405.db2.gz RKNXNAZFCWMFRV-RKDXNWHRSA-N 0 0 182.219 0.978 20 30 ACEDRN C=C(C)CCOC(=O)[C@H](O)COC 379404123 697879414 /nfs/dbraw/zinc/87/94/14/697879414.db2.gz QWALAIFEAKCNRQ-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN CC#CCOC(=O)[C@@H]1C[C@@H]1OCC 379404382 697879437 /nfs/dbraw/zinc/87/94/37/697879437.db2.gz RKNXNAZFCWMFRV-BDAKNGLRSA-N 0 0 182.219 0.978 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCOC(C)C 379404759 697879587 /nfs/dbraw/zinc/87/95/87/697879587.db2.gz XJOOAEVLRFKQEF-MRVPVSSYSA-N 0 0 188.223 0.502 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NCC=C 379404731 697879591 /nfs/dbraw/zinc/87/95/91/697879591.db2.gz RVYQJXDDYJNKDH-SECBINFHSA-N 0 0 180.251 0.242 20 30 ACEDRN COCCON=Cc1ccnn1C 379404951 697879687 /nfs/dbraw/zinc/87/96/87/697879687.db2.gz SEKSAFJKPSHDTL-UHFFFAOYSA-N 0 0 183.211 0.417 20 30 ACEDRN C=C[C@H](O)C(=O)OCCOC(C)C 379404760 697879702 /nfs/dbraw/zinc/87/97/02/697879702.db2.gz XJOOAEVLRFKQEF-QMMMGPOBSA-N 0 0 188.223 0.502 20 30 ACEDRN CC#CC(=O)N(C)C[C@H](O)C1CC1 379404926 697879718 /nfs/dbraw/zinc/87/97/18/697879718.db2.gz SDNBSRSNNNVMEK-VIFPVBQESA-N 0 0 181.235 0.239 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](CC)OCC 379404820 697879778 /nfs/dbraw/zinc/87/97/78/697879778.db2.gz RYCLHZUCTCFFED-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CC)OCC 379404821 697879813 /nfs/dbraw/zinc/87/98/13/697879813.db2.gz RYCLHZUCTCFFED-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](CC)OCC 379404823 697879834 /nfs/dbraw/zinc/87/98/34/697879834.db2.gz RYCLHZUCTCFFED-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NCC=C 379404738 697879848 /nfs/dbraw/zinc/87/98/48/697879848.db2.gz RVYQJXDDYJNKDH-VIFPVBQESA-N 0 0 180.251 0.242 20 30 ACEDRN CC#CC(=O)N(C)C[C@@H](O)C1CC1 379404925 697879902 /nfs/dbraw/zinc/87/99/02/697879902.db2.gz SDNBSRSNNNVMEK-SECBINFHSA-N 0 0 181.235 0.239 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CC)OCC 379404822 697879953 /nfs/dbraw/zinc/87/99/53/697879953.db2.gz RYCLHZUCTCFFED-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C=CCN(C)C(=O)c1c[nH]c(=S)[nH]1 379404636 697879965 /nfs/dbraw/zinc/87/99/65/697879965.db2.gz RRDPGRJFZXEMIL-UHFFFAOYSA-N 0 0 197.263 0.956 20 30 ACEDRN C#CCCOC(=O)[C@@H](O)C(C)(C)C 379405442 697880173 /nfs/dbraw/zinc/88/01/73/697880173.db2.gz UBNJJYIUQANOEX-MRVPVSSYSA-N 0 0 184.235 0.960 20 30 ACEDRN COC/C=C\C(=O)N(C)CCC#N 379405360 697880178 /nfs/dbraw/zinc/88/01/78/697880178.db2.gz TVISIELYJMZQMM-HYXAFXHYSA-N 0 0 182.223 0.561 20 30 ACEDRN COC/C=C/C(=O)N(C)CCC#N 379405359 697880347 /nfs/dbraw/zinc/88/03/47/697880347.db2.gz TVISIELYJMZQMM-HWKANZROSA-N 0 0 182.223 0.561 20 30 ACEDRN C#CCCOC(=O)[C@H](O)C(C)(C)C 379405443 697880491 /nfs/dbraw/zinc/88/04/91/697880491.db2.gz UBNJJYIUQANOEX-QMMMGPOBSA-N 0 0 184.235 0.960 20 30 ACEDRN C#CCOCCN(C)[C@@H](C)CC#N 379406044 697880621 /nfs/dbraw/zinc/88/06/21/697880621.db2.gz VJYKYJZHRYRNNG-JTQLQIEISA-N 0 0 180.251 0.870 20 30 ACEDRN CC(C)CON=C1CCN(C)C1=O 379405962 697880638 /nfs/dbraw/zinc/88/06/38/697880638.db2.gz VEJJORDNFCZRSN-UHFFFAOYSA-N 0 0 184.239 0.877 20 30 ACEDRN C#CCOCCN(C)[C@H](C)CC#N 379406045 697880694 /nfs/dbraw/zinc/88/06/94/697880694.db2.gz VJYKYJZHRYRNNG-SNVBAGLBSA-N 0 0 180.251 0.870 20 30 ACEDRN C#CC(=O)NCC(C)(C)CCOC 379406075 697880775 /nfs/dbraw/zinc/88/07/75/697880775.db2.gz VLRZSHPKDAQCKM-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN Cc1cc(C=NN[C@@H](C)CO)sn1 379405791 697880880 /nfs/dbraw/zinc/88/08/80/697880880.db2.gz UWNKKSGUVXEYMC-ZETCQYMHSA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1cc(C=NN[C@H](C)CO)sn1 379405790 697880984 /nfs/dbraw/zinc/88/09/84/697880984.db2.gz UWNKKSGUVXEYMC-SSDOTTSWSA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1ccoc1C=NN[C@@H](C)CO 379405994 697881000 /nfs/dbraw/zinc/88/10/00/697881000.db2.gz VGZKPNKFRLSVKO-QMMMGPOBSA-N 0 0 182.223 0.892 20 30 ACEDRN C#CCCN(C)[C@@H](C)C(=O)OCC 379405824 697881023 /nfs/dbraw/zinc/88/10/23/697881023.db2.gz UYNULCYMXDXUKR-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CC#CCOC(=O)C1(CCO)CC1 379406049 697881054 /nfs/dbraw/zinc/88/10/54/697881054.db2.gz VKDOLAKQHRPIPA-UHFFFAOYSA-N 0 0 182.219 0.716 20 30 ACEDRN C=C(CO)C(=O)N(C)[C@H](C)CC#N 379405826 697881067 /nfs/dbraw/zinc/88/10/67/697881067.db2.gz UYRJMUVOGFRZGO-MRVPVSSYSA-N 0 0 182.223 0.295 20 30 ACEDRN C=C(CO)C(=O)N(C)[C@@H](C)CC#N 379405827 697881100 /nfs/dbraw/zinc/88/11/00/697881100.db2.gz UYRJMUVOGFRZGO-QMMMGPOBSA-N 0 0 182.223 0.295 20 30 ACEDRN C#CCNC(=O)C1CC(OCC)C1 379406466 697881347 /nfs/dbraw/zinc/88/13/47/697881347.db2.gz WJJXLNVUMUKDGI-UHFFFAOYSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN(C)C[C@](C)(O)C(F)(F)F 379406945 697881820 /nfs/dbraw/zinc/88/18/20/697881820.db2.gz XOWVIBYKFHZTBE-ZETCQYMHSA-N 0 0 195.184 0.865 20 30 ACEDRN C#CCN(C)C[C@@](C)(O)C(F)(F)F 379406944 697881899 /nfs/dbraw/zinc/88/18/99/697881899.db2.gz XOWVIBYKFHZTBE-SSDOTTSWSA-N 0 0 195.184 0.865 20 30 ACEDRN C#CCN(CC)C(=O)c1cocn1 379407137 697882005 /nfs/dbraw/zinc/88/20/05/697882005.db2.gz YDGBULVAGSJYAU-UHFFFAOYSA-N 0 0 178.191 0.770 20 30 ACEDRN CC#CCOC(=O)[C@H](C)NC(C)=O 379407491 697882430 /nfs/dbraw/zinc/88/24/30/697882430.db2.gz YTVVYTMYUPVJOR-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCN(C)C(=O)CC(=O)OCC 379407507 697882529 /nfs/dbraw/zinc/88/25/29/697882529.db2.gz YVCXNBCQDCPILN-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN C#CCNC(=O)[C@H](C)OCCC=C 379407341 697882582 /nfs/dbraw/zinc/88/25/82/697882582.db2.gz YLGMUVSFWICCHS-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OCCC=C 379407340 697882722 /nfs/dbraw/zinc/88/27/22/697882722.db2.gz YLGMUVSFWICCHS-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN CC(C)(O)CCC(=O)NCCC#N 379407518 697882733 /nfs/dbraw/zinc/88/27/33/697882733.db2.gz YVFZWVFLAPPLOK-UHFFFAOYSA-N 0 0 184.239 0.567 20 30 ACEDRN C#CCN(CC)C(=O)COC(F)F 379407955 697883179 /nfs/dbraw/zinc/88/31/79/697883179.db2.gz ZWNXJKJUFNSFPK-UHFFFAOYSA-N 0 0 191.177 0.707 20 30 ACEDRN C[C@@H](OC(=O)CCCC#N)C(N)=O 379407834 697883254 /nfs/dbraw/zinc/88/32/54/697883254.db2.gz ZREKJXWBMOOKFA-ZCFIWIBFSA-N 0 0 184.195 0.097 20 30 ACEDRN C[C@H](OC(=O)CCCC#N)C(N)=O 379407833 697883261 /nfs/dbraw/zinc/88/32/61/697883261.db2.gz ZREKJXWBMOOKFA-LURJTMIESA-N 0 0 184.195 0.097 20 30 ACEDRN C#CCCCC(=O)NCCCOC 379408614 697883707 /nfs/dbraw/zinc/88/37/07/697883707.db2.gz BFBJCNYOHZASSN-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CC[C@H](C)NN=Cc1cn(C)nn1 379408192 697883734 /nfs/dbraw/zinc/88/37/34/697883734.db2.gz AQPHTBWYWXFGIQ-ZETCQYMHSA-N 0 0 181.243 0.537 20 30 ACEDRN CC[C@@H](C)NN=Cc1cn(C)nn1 379408191 697883751 /nfs/dbraw/zinc/88/37/51/697883751.db2.gz AQPHTBWYWXFGIQ-SSDOTTSWSA-N 0 0 181.243 0.537 20 30 ACEDRN C#CCOCCC(=O)NCCCC 379409154 697884564 /nfs/dbraw/zinc/88/45/64/697884564.db2.gz CGEQYHZUGLOXCE-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1ncc[nH]1 379409689 697884826 /nfs/dbraw/zinc/88/48/26/697884826.db2.gz DLWAAXSQKPZBSK-HTQZYQBOSA-N 0 0 181.239 0.607 20 30 ACEDRN CON=CC(=O)NCc1ccoc1 379409658 697884871 /nfs/dbraw/zinc/88/48/71/697884871.db2.gz DJNVWEDJIGMLBP-UHFFFAOYSA-N 0 0 182.179 0.528 20 30 ACEDRN COC/C=C/C(=O)NC[C@H](C)C#N 379409936 697885119 /nfs/dbraw/zinc/88/51/19/697885119.db2.gz DZUAASZOTZGBLX-MPJRPATESA-N 0 0 182.223 0.465 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1ncc[nH]1 379409690 697885129 /nfs/dbraw/zinc/88/51/29/697885129.db2.gz DLWAAXSQKPZBSK-JGVFFNPUSA-N 0 0 181.239 0.607 20 30 ACEDRN C[C@](O)(C(=O)NCCC#N)C1CC1 379410004 697885396 /nfs/dbraw/zinc/88/53/96/697885396.db2.gz FFCWZBMZTKRJMV-SECBINFHSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@](O)(C(=O)NCCC#N)C1CC1 379410005 697885411 /nfs/dbraw/zinc/88/54/11/697885411.db2.gz FFCWZBMZTKRJMV-VIFPVBQESA-N 0 0 182.223 0.177 20 30 ACEDRN COC/C=C/C(=O)NC[C@@H](C)C#N 379409937 697885424 /nfs/dbraw/zinc/88/54/24/697885424.db2.gz DZUAASZOTZGBLX-RTMURIBGSA-N 0 0 182.223 0.465 20 30 ACEDRN COC/C=C\C(=O)NC[C@H](C)C#N 379409938 697885478 /nfs/dbraw/zinc/88/54/78/697885478.db2.gz DZUAASZOTZGBLX-TUUFMJSCSA-N 0 0 182.223 0.465 20 30 ACEDRN C#CCN(C)CC(=O)NCCCC 379410459 697885550 /nfs/dbraw/zinc/88/55/50/697885550.db2.gz GBPIAPROJTZTRR-UHFFFAOYSA-N 0 0 182.267 0.468 20 30 ACEDRN C#CCCCCNC(=O)N(C)OC 379410091 697885649 /nfs/dbraw/zinc/88/56/49/697885649.db2.gz FKODRCQLRSGDIJ-UHFFFAOYSA-N 0 0 184.239 0.993 20 30 ACEDRN COC/C=C\C(=O)NC[C@@H](C)C#N 379409939 697885696 /nfs/dbraw/zinc/88/56/96/697885696.db2.gz DZUAASZOTZGBLX-VEMNSZJBSA-N 0 0 182.223 0.465 20 30 ACEDRN C#CCOC(=O)C(C)(C)NC(C)=O 379410533 697885901 /nfs/dbraw/zinc/88/59/01/697885901.db2.gz GFNHFVLUGQMFEX-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN CON=CC(=O)NCc1nccs1 379410792 697885905 /nfs/dbraw/zinc/88/59/05/697885905.db2.gz GVSZLDWLDYYVPU-UHFFFAOYSA-N 0 0 199.235 0.392 20 30 ACEDRN C#CC(C)(C)NC(=O)COCC=C 379410829 697886021 /nfs/dbraw/zinc/88/60/21/697886021.db2.gz GXWMRZHLCHURME-UHFFFAOYSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCN(CC)CC(=O)NCCC 379410729 697886062 /nfs/dbraw/zinc/88/60/62/697886062.db2.gz GREZBVPOQFBLLX-UHFFFAOYSA-N 0 0 182.267 0.468 20 30 ACEDRN C[C@H](C#N)OC(=O)C1(CCO)CC1 379411042 697886646 /nfs/dbraw/zinc/88/66/46/697886646.db2.gz HISLYZYRTGLYNQ-SSDOTTSWSA-N 0 0 183.207 0.604 20 30 ACEDRN C[C@@H](C#N)OC(=O)C1(CCO)CC1 379411043 697886672 /nfs/dbraw/zinc/88/66/72/697886672.db2.gz HISLYZYRTGLYNQ-ZETCQYMHSA-N 0 0 183.207 0.604 20 30 ACEDRN C#CCOCCC(=O)N[C@@H](C)C=C 379411112 697886675 /nfs/dbraw/zinc/88/66/75/697886675.db2.gz HMZGOMHSORWEFB-VIFPVBQESA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C)C=C 379411111 697886679 /nfs/dbraw/zinc/88/66/79/697886679.db2.gz HMZGOMHSORWEFB-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN CON=CC(=O)NCc1cccs1 379411362 697886821 /nfs/dbraw/zinc/88/68/21/697886821.db2.gz HZAMCEPVWIKECX-UHFFFAOYSA-N 0 0 198.247 0.997 20 30 ACEDRN C=CCOCC(=O)Nc1ccon1 379411212 697886847 /nfs/dbraw/zinc/88/68/47/697886847.db2.gz HTMLKHMRAJHVCH-UHFFFAOYSA-N 0 0 182.179 0.238 20 30 ACEDRN C=CCCO[C@H](C)C(=O)N(C)OC 379411875 697887137 /nfs/dbraw/zinc/88/71/37/697887137.db2.gz JAUNHAOLPYIFKI-MRVPVSSYSA-N 0 0 187.239 0.987 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)N(C)OC 379411876 697887232 /nfs/dbraw/zinc/88/72/32/697887232.db2.gz JAUNHAOLPYIFKI-QMMMGPOBSA-N 0 0 187.239 0.987 20 30 ACEDRN CN(CCC#N)C(=O)c1cnsn1 379412248 697887524 /nfs/dbraw/zinc/88/75/24/697887524.db2.gz JUBHGQOQYWHIPQ-UHFFFAOYSA-N 0 0 196.235 0.524 20 30 ACEDRN C#CC(=O)NCCC(O)(CC)CC 379412403 697887664 /nfs/dbraw/zinc/88/76/64/697887664.db2.gz KBWYGJLPZLOECH-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCN(C)C(=O)C[C@](C)(O)C=C 379412162 697887791 /nfs/dbraw/zinc/88/77/91/697887791.db2.gz JQJHHEQXTWONLR-SNVBAGLBSA-N 0 0 181.235 0.405 20 30 ACEDRN C#CCN(C)C(=O)C[C@@](C)(O)C=C 379412161 697887818 /nfs/dbraw/zinc/88/78/18/697887818.db2.gz JQJHHEQXTWONLR-JTQLQIEISA-N 0 0 181.235 0.405 20 30 ACEDRN C#CCOC(=O)C1CC(OCC)C1 379412005 697887862 /nfs/dbraw/zinc/88/78/62/697887862.db2.gz JKNYYVSRJBRVMB-UHFFFAOYSA-N 0 0 182.219 0.978 20 30 ACEDRN CC(C)CON=Cc1cn(C)nn1 379412289 697887929 /nfs/dbraw/zinc/88/79/29/697887929.db2.gz JWDAHGPRPLZLKY-UHFFFAOYSA-N 0 0 182.227 0.822 20 30 ACEDRN C[C@H]1C[C@H]1C=NN1CCN(C)CC1 379412690 697888143 /nfs/dbraw/zinc/88/81/43/697888143.db2.gz KRTXVYNBZSUMKC-UWVGGRQHSA-N 0 0 181.283 0.876 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cc[nH]c1 379412533 697888293 /nfs/dbraw/zinc/88/82/93/697888293.db2.gz KKVRPCGOVZPVEH-SECBINFHSA-N 0 0 181.239 0.709 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN1CCN(C)CC1 379412689 697888419 /nfs/dbraw/zinc/88/84/19/697888419.db2.gz KRTXVYNBZSUMKC-NXEZZACHSA-N 0 0 181.283 0.876 20 30 ACEDRN COC(=O)C[C@@H](NCC#N)C1CC1 379412934 697888507 /nfs/dbraw/zinc/88/85/07/697888507.db2.gz LBYYRTYBOWPVLT-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN1CCN(C)CC1 379412692 697888522 /nfs/dbraw/zinc/88/85/22/697888522.db2.gz KRTXVYNBZSUMKC-ZJUUUORDSA-N 0 0 181.283 0.876 20 30 ACEDRN COC(=O)C[C@H](NCC#N)C1CC1 379412935 697888531 /nfs/dbraw/zinc/88/85/31/697888531.db2.gz LBYYRTYBOWPVLT-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@H](O)CNN=Cc1cc[nH]c1 379412534 697888388 /nfs/dbraw/zinc/88/83/88/697888388.db2.gz KKVRPCGOVZPVEH-VIFPVBQESA-N 0 0 181.239 0.709 20 30 ACEDRN CC#CCCOC(=O)[C@@H]1CCOC1 379413163 697888669 /nfs/dbraw/zinc/88/86/69/697888669.db2.gz LLRAGCMPBSNLHE-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=O)C[C@](C)(O)C1CC1 379413650 697888709 /nfs/dbraw/zinc/88/87/09/697888709.db2.gz MEBPMDBCQKFAFH-JTQLQIEISA-N 0 0 181.235 0.287 20 30 ACEDRN C=CCOC(=O)[C@H]1CC(=O)N(C)C1 379413400 697888729 /nfs/dbraw/zinc/88/87/29/697888729.db2.gz LVBKDELGONGHDD-ZETCQYMHSA-N 0 0 183.207 0.194 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NCCC 379413609 697888824 /nfs/dbraw/zinc/88/88/24/697888824.db2.gz MDPRISNQRBXXIO-SECBINFHSA-N 0 0 182.267 0.466 20 30 ACEDRN CCN(CCC#N)C(=O)C=NOC 379413608 697888922 /nfs/dbraw/zinc/88/89/22/697888922.db2.gz MDISZKVNKICYNT-UHFFFAOYSA-N 0 0 183.211 0.381 20 30 ACEDRN CC#CCCOC(=O)[C@H]1CCOC1 379413164 697888990 /nfs/dbraw/zinc/88/89/90/697888990.db2.gz LLRAGCMPBSNLHE-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCNC(=O)C[C@@](C)(O)C1CC1 379413651 697888997 /nfs/dbraw/zinc/88/89/97/697888997.db2.gz MEBPMDBCQKFAFH-SNVBAGLBSA-N 0 0 181.235 0.287 20 30 ACEDRN C=CCCOC(=O)C(C)(CO)CO 379413331 697889042 /nfs/dbraw/zinc/88/90/42/697889042.db2.gz LSVHRIKNBLAMPA-UHFFFAOYSA-N 0 0 188.223 0.097 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NCCC 379413610 697889047 /nfs/dbraw/zinc/88/90/47/697889047.db2.gz MDPRISNQRBXXIO-VIFPVBQESA-N 0 0 182.267 0.466 20 30 ACEDRN C=CCOC(=O)[C@@H]1CC(=O)N(C)C1 379413399 697889116 /nfs/dbraw/zinc/88/91/16/697889116.db2.gz LVBKDELGONGHDD-SSDOTTSWSA-N 0 0 183.207 0.194 20 30 ACEDRN C#CCN(C)C(=O)CCC(C)(C)O 379413573 697889165 /nfs/dbraw/zinc/88/91/65/697889165.db2.gz LZUALJUIMAGNMM-UHFFFAOYSA-N 0 0 183.251 0.629 20 30 ACEDRN CCC1(C)CN(C(=O)C=NOC)C1 379413791 697889436 /nfs/dbraw/zinc/88/94/36/697889436.db2.gz MNLNEFPYJVFREN-UHFFFAOYSA-N 0 0 184.239 0.877 20 30 ACEDRN CON=CC(=O)N1CCC(C)CC1 379413800 697889441 /nfs/dbraw/zinc/88/94/41/697889441.db2.gz MNYLRDXUMVREJE-UHFFFAOYSA-N 0 0 184.239 0.877 20 30 ACEDRN COC[C@H](C)NC(=O)NCCC#N 379414068 697889544 /nfs/dbraw/zinc/88/95/44/697889544.db2.gz NFJCCEQWRNKRCP-ZETCQYMHSA-N 0 0 185.227 0.234 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H]1C[C@@H]1C 379414481 697889855 /nfs/dbraw/zinc/88/98/55/697889855.db2.gz ODNHHXTUFCTPDH-DTWKUNHWSA-N 0 0 180.251 0.917 20 30 ACEDRN C#CCN(C)C(=O)NC[C@H]1C[C@H]1C 379414483 697889867 /nfs/dbraw/zinc/88/98/67/697889867.db2.gz ODNHHXTUFCTPDH-RKDXNWHRSA-N 0 0 180.251 0.917 20 30 ACEDRN C[C@](O)(C(=O)OCC#N)C1CCC1 379414593 697889897 /nfs/dbraw/zinc/88/98/97/697889897.db2.gz OGEFRYYIJYRGFX-SECBINFHSA-N 0 0 183.207 0.604 20 30 ACEDRN C[C@@](O)(C(=O)OCC#N)C1CCC1 379414594 697889938 /nfs/dbraw/zinc/88/99/38/697889938.db2.gz OGEFRYYIJYRGFX-VIFPVBQESA-N 0 0 183.207 0.604 20 30 ACEDRN CON=CC(=O)N[C@@H]1CC=CCC1 379414331 697889955 /nfs/dbraw/zinc/88/99/55/697889955.db2.gz NYARETMFDOJYBD-MRVPVSSYSA-N 0 0 182.223 0.844 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H]1C[C@@H]1C 379414482 697889961 /nfs/dbraw/zinc/88/99/61/697889961.db2.gz ODNHHXTUFCTPDH-IUCAKERBSA-N 0 0 180.251 0.917 20 30 ACEDRN CON=CC(=O)N1CCC(F)(F)C1 379414337 697890002 /nfs/dbraw/zinc/89/00/02/697890002.db2.gz NYIZCZUGYVLDMD-UHFFFAOYSA-N 0 0 192.165 0.486 20 30 ACEDRN CON=CC(=O)N[C@H]1CC=CCC1 379414332 697890202 /nfs/dbraw/zinc/89/02/02/697890202.db2.gz NYARETMFDOJYBD-QMMMGPOBSA-N 0 0 182.223 0.844 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H]1C[C@H]1C 379414480 697890271 /nfs/dbraw/zinc/89/02/71/697890271.db2.gz ODNHHXTUFCTPDH-BDAKNGLRSA-N 0 0 180.251 0.917 20 30 ACEDRN C#CCCN[C@H](C)c1ncn(C)n1 379414650 697890414 /nfs/dbraw/zinc/89/04/14/697890414.db2.gz OKWGIMJMSXEBPG-MRVPVSSYSA-N 0 0 178.239 0.489 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)COCCC 379415106 697890443 /nfs/dbraw/zinc/89/04/43/697890443.db2.gz PIVBJZVAMUEJFP-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C=CCOC(=O)CCOCCOC 379415076 697890506 /nfs/dbraw/zinc/89/05/06/697890506.db2.gz PGFQIJATJLBRQZ-UHFFFAOYSA-N 0 0 188.223 0.769 20 30 ACEDRN CON=CC(=O)N1CC(C(F)F)C1 379414882 697890525 /nfs/dbraw/zinc/89/05/25/697890525.db2.gz OYCIMLPQIMZUBD-UHFFFAOYSA-N 0 0 192.165 0.342 20 30 ACEDRN CON=CC(=O)N[C@H]1CCC1(C)C 379414775 697890553 /nfs/dbraw/zinc/89/05/53/697890553.db2.gz OSVDUBQCTPWBOT-ZETCQYMHSA-N 0 0 184.239 0.923 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)COCCC 379415105 697890570 /nfs/dbraw/zinc/89/05/70/697890570.db2.gz PIVBJZVAMUEJFP-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCOCCNC(=O)NCCC 379414991 697890595 /nfs/dbraw/zinc/89/05/95/697890595.db2.gz PDTIWGKBZLKBOZ-UHFFFAOYSA-N 0 0 184.239 0.345 20 30 ACEDRN C#CCCN[C@@H](C)c1ncn(C)n1 379414651 697890731 /nfs/dbraw/zinc/89/07/31/697890731.db2.gz OKWGIMJMSXEBPG-QMMMGPOBSA-N 0 0 178.239 0.489 20 30 ACEDRN CON=CC(=O)N[C@@H]1CCC1(C)C 379414774 697890768 /nfs/dbraw/zinc/89/07/68/697890768.db2.gz OSVDUBQCTPWBOT-SSDOTTSWSA-N 0 0 184.239 0.923 20 30 ACEDRN C=CCCOCCNC(=O)NOC 379414635 697890773 /nfs/dbraw/zinc/89/07/73/697890773.db2.gz OIYIMMYMCOBDAA-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN CC#CCOC(=O)C[C@H]1CCOC1 379415245 697891166 /nfs/dbraw/zinc/89/11/66/697891166.db2.gz PMGJLWLJIIYROY-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NCCO 379415756 697891277 /nfs/dbraw/zinc/89/12/77/697891277.db2.gz QGVZNDZMTWKDRJ-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NCCO 379415757 697891360 /nfs/dbraw/zinc/89/13/60/697891360.db2.gz QGVZNDZMTWKDRJ-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C#CC(=O)NCCC(=O)OCCC 379415430 697891363 /nfs/dbraw/zinc/89/13/63/697891363.db2.gz PVYCOSWVKDRTBY-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CCOCCC(=O)N[C@H](C)C#C 379416280 697891552 /nfs/dbraw/zinc/89/15/52/697891552.db2.gz RKUUVDHOABLRNG-SECBINFHSA-N 0 0 179.219 0.164 20 30 ACEDRN C=C(C)CN(CC)C(=O)C(=C)CO 379416638 697892377 /nfs/dbraw/zinc/89/23/77/697892377.db2.gz SCWSZJPJIWJYAI-UHFFFAOYSA-N 0 0 183.251 0.960 20 30 ACEDRN C#CCN(CC)[C@H](C=C)C(=O)OC 379415997 697891819 /nfs/dbraw/zinc/89/18/19/697891819.db2.gz QRMWWTJWQRBHOE-SECBINFHSA-N 0 0 181.235 0.669 20 30 ACEDRN C#CCN(CC)[C@@H](C=C)C(=O)OC 379415998 697891896 /nfs/dbraw/zinc/89/18/96/697891896.db2.gz QRMWWTJWQRBHOE-VIFPVBQESA-N 0 0 181.235 0.669 20 30 ACEDRN C#CCOCCNC(=O)NC(C)C 379416058 697891912 /nfs/dbraw/zinc/89/19/12/697891912.db2.gz QWJWXQAABJLOPT-UHFFFAOYSA-N 0 0 184.239 0.344 20 30 ACEDRN C#CC(=O)N[C@H](C)CC(=O)OCC 379416808 697892024 /nfs/dbraw/zinc/89/20/24/697892024.db2.gz SJSBEIDXRZSKSJ-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN CCC(COC)=NN(C)CCOC 379417081 697892137 /nfs/dbraw/zinc/89/21/37/697892137.db2.gz TVQCMWCZRGWHCX-UHFFFAOYSA-N 0 0 188.271 0.977 20 30 ACEDRN CON=Cc1ccccc1C(N)=O 379416498 697892233 /nfs/dbraw/zinc/89/22/33/697892233.db2.gz RXKZYZJYVKGTNJ-UHFFFAOYSA-N 0 0 178.191 0.766 20 30 ACEDRN C=C(CO)C(=O)N(CC)CCOC 379416864 697892365 /nfs/dbraw/zinc/89/23/65/697892365.db2.gz SOTSYJRJLSMLSS-UHFFFAOYSA-N 0 0 187.239 0.030 20 30 ACEDRN CC[C@H](C)NN=Cc1cnnn1C 379416441 697892437 /nfs/dbraw/zinc/89/24/37/697892437.db2.gz RTDHMXGEROAXDG-ZETCQYMHSA-N 0 0 181.243 0.537 20 30 ACEDRN C#CC(=O)N[C@@H](C)CC(=O)OCC 379416809 697892471 /nfs/dbraw/zinc/89/24/71/697892471.db2.gz SJSBEIDXRZSKSJ-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN CONC(=O)NCC1(CC#N)CC1 379417463 697892689 /nfs/dbraw/zinc/89/26/89/697892689.db2.gz URXRBWXSFKVNIE-UHFFFAOYSA-N 0 0 183.211 0.541 20 30 ACEDRN C#CCCCNC(=O)N(C)CC#C 379417602 697892719 /nfs/dbraw/zinc/89/27/19/697892719.db2.gz UVXFREDHYTWKGP-UHFFFAOYSA-N 0 0 178.235 0.674 20 30 ACEDRN C=CCOC(=O)[C@H]1NC(=O)O[C@H]1C 379417970 697893153 /nfs/dbraw/zinc/89/31/53/697893153.db2.gz VIUMROGXXLXIMZ-WDSKDSINSA-N 0 0 185.179 0.213 20 30 ACEDRN CON=CC(=O)N1CC=C(C)CC1 379417673 697892952 /nfs/dbraw/zinc/89/29/52/697892952.db2.gz VAHLONPCBQUHKW-UHFFFAOYSA-N 0 0 182.223 0.797 20 30 ACEDRN CON=CC(=O)NCc1ccsc1 379418128 697893142 /nfs/dbraw/zinc/89/31/42/697893142.db2.gz VPQPPDKRKLSRSL-UHFFFAOYSA-N 0 0 198.247 0.997 20 30 ACEDRN CO[C@H](C(=O)NCCC#N)C(C)C 379417966 697893203 /nfs/dbraw/zinc/89/32/03/697893203.db2.gz VISOJGGNEZQNBA-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCOC(=O)[C@H]1NC(=O)O[C@@H]1C 379417969 697893234 /nfs/dbraw/zinc/89/32/34/697893234.db2.gz VIUMROGXXLXIMZ-RITPCOANSA-N 0 0 185.179 0.213 20 30 ACEDRN CO[C@@H](C(=O)NCCC#N)C(C)C 379417965 697893303 /nfs/dbraw/zinc/89/33/03/697893303.db2.gz VISOJGGNEZQNBA-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN COCCOCC(C)=NNC1CC1 379417971 697893328 /nfs/dbraw/zinc/89/33/28/697893328.db2.gz VIZOEFFORHCJEG-UHFFFAOYSA-N 0 0 186.255 0.777 20 30 ACEDRN C#CCONC(=O)CCCCOC 379418341 697893341 /nfs/dbraw/zinc/89/33/41/697893341.db2.gz VYFNRPDHFYIZIG-UHFFFAOYSA-N 0 0 185.223 0.484 20 30 ACEDRN COCCN(C)N=Cc1cc[nH]n1 379418171 697893394 /nfs/dbraw/zinc/89/33/94/697893394.db2.gz VSUKYQZSEQVNND-UHFFFAOYSA-N 0 0 182.227 0.322 20 30 ACEDRN C=CCOC(=O)[C@@H]1NC(=O)O[C@@H]1C 379417968 697893432 /nfs/dbraw/zinc/89/34/32/697893432.db2.gz VIUMROGXXLXIMZ-PHDIDXHHSA-N 0 0 185.179 0.213 20 30 ACEDRN C#CCN(C)C(=O)C1(OC)CCC1 379417957 697893436 /nfs/dbraw/zinc/89/34/36/697893436.db2.gz VIJWVQDPXQEJHT-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C=CCOC(=O)[C@@H]1NC(=O)O[C@H]1C 379417967 697893440 /nfs/dbraw/zinc/89/34/40/697893440.db2.gz VIUMROGXXLXIMZ-NTSWFWBYSA-N 0 0 185.179 0.213 20 30 ACEDRN CON=Cc1c[nH]c(C(=O)OC)c1 379418508 697893524 /nfs/dbraw/zinc/89/35/24/697893524.db2.gz WDIAMVPBNZNRMW-UHFFFAOYSA-N 0 0 182.179 0.782 20 30 ACEDRN Cc1ncc(C=NN[C@@H](C)CO)s1 379418933 697893869 /nfs/dbraw/zinc/89/38/69/697893869.db2.gz XBTGFMHZXSKIQL-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN CCCCNN=Cc1cn(C)nn1 379418856 697893874 /nfs/dbraw/zinc/89/38/74/697893874.db2.gz WXLFZNMKTIVIIK-UHFFFAOYSA-N 0 0 181.243 0.539 20 30 ACEDRN Cc1ncc(C=NN[C@H](C)CO)s1 379418934 697893880 /nfs/dbraw/zinc/89/38/80/697893880.db2.gz XBTGFMHZXSKIQL-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN C#CCCN(C)Cc1noc(C)n1 379418811 697893856 /nfs/dbraw/zinc/89/38/56/697893856.db2.gz WTXNYMZXOMLXOM-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN CC(C)(CO)CNN=C1CCOC1 379418596 697894116 /nfs/dbraw/zinc/89/41/16/697894116.db2.gz WILIBVUBBNIWEH-UHFFFAOYSA-N 0 0 186.255 0.371 20 30 ACEDRN C=CCOC(=O)[C@@H](C)CC(=O)OC 379419327 697894329 /nfs/dbraw/zinc/89/43/29/697894329.db2.gz XXGPZMJIZOACFG-ZETCQYMHSA-N 0 0 186.207 0.915 20 30 ACEDRN C=CCOC(=O)[C@H](C)CC(=O)OC 379419326 697894468 /nfs/dbraw/zinc/89/44/68/697894468.db2.gz XXGPZMJIZOACFG-SSDOTTSWSA-N 0 0 186.207 0.915 20 30 ACEDRN CON=CC(=O)N(C)[C@@H](C)C1CC1 379419725 697895088 /nfs/dbraw/zinc/89/50/88/697895088.db2.gz YVOQAKFWMKLBKT-ZETCQYMHSA-N 0 0 184.239 0.876 20 30 ACEDRN CON=CC(=O)N(C)[C@H](C)C1CC1 379419724 697895131 /nfs/dbraw/zinc/89/51/31/697895131.db2.gz YVOQAKFWMKLBKT-SSDOTTSWSA-N 0 0 184.239 0.876 20 30 ACEDRN CON=CC(=O)N[C@H](C)C1CCC1 379419767 697895166 /nfs/dbraw/zinc/89/51/66/697895166.db2.gz YXHIEFDLGBKFJB-SSDOTTSWSA-N 0 0 184.239 0.923 20 30 ACEDRN COCCCON=Cc1ncc[nH]1 379419901 697895177 /nfs/dbraw/zinc/89/51/77/697895177.db2.gz ZGASVPFSOUNKHR-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C[C@@H](C#N)OCCNc1ccn(C)n1 379483695 697895647 /nfs/dbraw/zinc/89/56/47/697895647.db2.gz GDKNUAARTGXOAP-QMMMGPOBSA-N 0 0 194.238 0.183 20 30 ACEDRN CCCOC(=O)N1CCO[C@@H](C#N)C1 379482728 697895769 /nfs/dbraw/zinc/89/57/69/697895769.db2.gz CUNJFRMVGZLIAO-QMMMGPOBSA-N 0 0 198.222 0.757 20 30 ACEDRN C[C@H](C#N)OCCNc1ccn(C)n1 379483694 697895867 /nfs/dbraw/zinc/89/58/67/697895867.db2.gz GDKNUAARTGXOAP-MRVPVSSYSA-N 0 0 194.238 0.183 20 30 ACEDRN CCCOC(=O)N1CCO[C@H](C#N)C1 379482727 697895878 /nfs/dbraw/zinc/89/58/78/697895878.db2.gz CUNJFRMVGZLIAO-MRVPVSSYSA-N 0 0 198.222 0.757 20 30 ACEDRN Cc1nc(C)n(CCO[C@@H](C)C#N)n1 379493921 697896184 /nfs/dbraw/zinc/89/61/84/697896184.db2.gz VMYCYHXUFYBUAG-ZETCQYMHSA-N 0 0 194.238 0.824 20 30 ACEDRN Cc1nc(C)n(CCO[C@H](C)C#N)n1 379493919 697896485 /nfs/dbraw/zinc/89/64/85/697896485.db2.gz VMYCYHXUFYBUAG-SSDOTTSWSA-N 0 0 194.238 0.824 20 30 ACEDRN C[C@H](C#N)OCCOc1cnn(C)c1 379522266 697897511 /nfs/dbraw/zinc/89/75/11/697897511.db2.gz IRLKYHYEQOOLHI-MRVPVSSYSA-N 0 0 195.222 0.728 20 30 ACEDRN CCC[C@H](NC(=O)CC#N)C(=O)OC 379511032 697897534 /nfs/dbraw/zinc/89/75/34/697897534.db2.gz RWJODRBSCZDXTA-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN C[C@@H](C#N)OCCOc1cnn(C)c1 379522268 697897558 /nfs/dbraw/zinc/89/75/58/697897558.db2.gz IRLKYHYEQOOLHI-QMMMGPOBSA-N 0 0 195.222 0.728 20 30 ACEDRN C#CCOCCNc1ccc(F)cn1 379572477 697900299 /nfs/dbraw/zinc/90/02/99/697900299.db2.gz GQVSPYRVIAELFZ-UHFFFAOYSA-N 0 0 194.209 0.704 20 30 ACEDRN C#CCCOC(=O)c1cnn(C)c1N 379577620 697901543 /nfs/dbraw/zinc/90/15/43/697901543.db2.gz RMPQZVOQVGQCNO-UHFFFAOYSA-N 0 0 193.206 0.182 20 30 ACEDRN C#CCCN[C@@](C)(COC)C(=O)OC 379590085 697902484 /nfs/dbraw/zinc/90/24/84/697902484.db2.gz WAUPEXNTOBKCAM-JTQLQIEISA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCCN[C@](C)(COC)C(=O)OC 379590086 697902689 /nfs/dbraw/zinc/90/26/89/697902689.db2.gz WAUPEXNTOBKCAM-SNVBAGLBSA-N 0 0 199.250 0.177 20 30 ACEDRN N#CCCNC(=O)CCn1ccnc1 379592540 697903074 /nfs/dbraw/zinc/90/30/74/697903074.db2.gz ZADKCIIBRCFHPN-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN C#C[C@@H](NCc1cnn(C)n1)C(C)C 379595528 697903642 /nfs/dbraw/zinc/90/36/42/697903642.db2.gz DOWKFWWTSDQEIB-SNVBAGLBSA-N 0 0 192.266 0.563 20 30 ACEDRN C#C[C@H](NCc1cnn(C)n1)C(C)C 379595527 697903753 /nfs/dbraw/zinc/90/37/53/697903753.db2.gz DOWKFWWTSDQEIB-JTQLQIEISA-N 0 0 192.266 0.563 20 30 ACEDRN C=CCN[C@H](C)c1nnnn1C1CC1 379616517 697905209 /nfs/dbraw/zinc/90/52/09/697905209.db2.gz ZKEQSAJBPTUMPW-SSDOTTSWSA-N 0 0 193.254 0.845 20 30 ACEDRN C=CCN[C@@H](C)c1nnnn1C1CC1 379616522 697905485 /nfs/dbraw/zinc/90/54/85/697905485.db2.gz ZKEQSAJBPTUMPW-ZETCQYMHSA-N 0 0 193.254 0.845 20 30 ACEDRN C=C(C)COC(=O)c1cnn(C)c1N 379619002 697905835 /nfs/dbraw/zinc/90/58/35/697905835.db2.gz CDHMJQVWPQWPFH-UHFFFAOYSA-N 0 0 195.222 0.735 20 30 ACEDRN Nc1ncc(C=NOCC2CC2)cn1 379630551 697906755 /nfs/dbraw/zinc/90/67/55/697906755.db2.gz MYBHKVGGXNDCPH-UHFFFAOYSA-N 0 0 192.222 0.650 20 30 ACEDRN CON(C)CCC(=O)N(C)CCC#N 379629574 697906833 /nfs/dbraw/zinc/90/68/33/697906833.db2.gz MFSFSSXSQHSVKF-UHFFFAOYSA-N 0 0 199.254 0.242 20 30 ACEDRN C#CCCCOC(=O)c1nonc1N 379635297 697907109 /nfs/dbraw/zinc/90/71/09/697907109.db2.gz QPIOTZVIUUNOMS-UHFFFAOYSA-N 0 0 195.178 0.222 20 30 ACEDRN C#CCOCCNc1ncc(F)cn1 379632586 697907154 /nfs/dbraw/zinc/90/71/54/697907154.db2.gz OZDGVFDUQZWPOM-UHFFFAOYSA-N 0 0 195.197 0.099 20 30 ACEDRN C#CCNC(=O)C[N@H+](C)CCC1CC1 379643382 697907766 /nfs/dbraw/zinc/90/77/66/697907766.db2.gz WOUVYSXAKZAAIC-UHFFFAOYSA-N 0 0 194.278 0.468 20 30 ACEDRN CC(C)CNN=Cc1cnc(N)nc1 379642178 697907836 /nfs/dbraw/zinc/90/78/36/697907836.db2.gz VWGVJVZJOAMKSG-UHFFFAOYSA-N 0 0 193.254 0.469 20 30 ACEDRN C#CCCCN[C@@H](C)c1ncn(C)n1 379662103 697908881 /nfs/dbraw/zinc/90/88/81/697908881.db2.gz QZLVHUWOCAUGBF-VIFPVBQESA-N 0 0 192.266 0.879 20 30 ACEDRN C#CCOCCNc1cncc(C)n1 379663676 697908910 /nfs/dbraw/zinc/90/89/10/697908910.db2.gz SXMQIFWNACEORL-UHFFFAOYSA-N 0 0 191.234 0.847 20 30 ACEDRN C#CCCCN[C@H](C)c1ncn(C)n1 379662102 697908989 /nfs/dbraw/zinc/90/89/89/697908989.db2.gz QZLVHUWOCAUGBF-SECBINFHSA-N 0 0 192.266 0.879 20 30 ACEDRN C=C[C@H](CO)NCc1cnc(C)cn1 379661467 697908978 /nfs/dbraw/zinc/90/89/78/697908978.db2.gz QGBJPEPUVDIPKM-SECBINFHSA-N 0 0 193.250 0.422 20 30 ACEDRN C#CCN(CC#N)C(=O)c1cccnc1 379712525 697909848 /nfs/dbraw/zinc/90/98/48/697909848.db2.gz RQQSZDJEFMUBKG-UHFFFAOYSA-N 0 0 199.213 0.681 20 30 ACEDRN C#CCN(CC#N)C(=O)c1ccccn1 379712682 697909967 /nfs/dbraw/zinc/90/99/67/697909967.db2.gz UQFBSVAFNKKPOR-UHFFFAOYSA-N 0 0 199.213 0.681 20 30 ACEDRN CC(=NOCC(N)=O)c1ccccc1 381583123 697912965 /nfs/dbraw/zinc/91/29/65/697912965.db2.gz BJUDUUJPVOLVOZ-UHFFFAOYSA-N 0 0 192.218 0.913 20 30 ACEDRN C[C@]1(NCCCCC#N)CCOC1=O 381631690 697913424 /nfs/dbraw/zinc/91/34/24/697913424.db2.gz ZZFUKRJMBDQSIP-JTQLQIEISA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@@]1(NCCCCC#N)CCOC1=O 381631692 697913470 /nfs/dbraw/zinc/91/34/70/697913470.db2.gz ZZFUKRJMBDQSIP-SNVBAGLBSA-N 0 0 196.250 0.975 20 30 ACEDRN CC(=NOCC(N)=O)[C@H]1CCCO1 381840196 697914095 /nfs/dbraw/zinc/91/40/95/697914095.db2.gz DGFCZCYVSXBLNW-SSDOTTSWSA-N 0 0 186.211 0.043 20 30 ACEDRN CC(C)OCCC(=O)OCC#N 381841392 697914193 /nfs/dbraw/zinc/91/41/93/697914193.db2.gz KZHZFFHYYIYKBN-UHFFFAOYSA-N 0 0 171.196 0.868 20 30 ACEDRN CC(=NOCC(N)=O)[C@@H]1CCCO1 381840197 697914204 /nfs/dbraw/zinc/91/42/04/697914204.db2.gz DGFCZCYVSXBLNW-ZETCQYMHSA-N 0 0 186.211 0.043 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)/C=C/C 381850324 697914516 /nfs/dbraw/zinc/91/45/16/697914516.db2.gz JZVXFOPBTWALKG-OTQAPUNGSA-N 0 0 181.235 0.453 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@H](C)CC#N 381848663 697914424 /nfs/dbraw/zinc/91/44/24/697914424.db2.gz OZEQNZHMWBWONT-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C)[C@H](C)OC 381850976 697914440 /nfs/dbraw/zinc/91/44/40/697914440.db2.gz KHLQAYRJQJFBBM-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)/C=C\C 381850340 697914456 /nfs/dbraw/zinc/91/44/56/697914456.db2.gz JZVXFOPBTWALKG-RNEXMXFGSA-N 0 0 181.235 0.453 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@@H](C)CC#N 381848669 697914460 /nfs/dbraw/zinc/91/44/60/697914460.db2.gz OZEQNZHMWBWONT-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)/C=C\C 381850342 697914485 /nfs/dbraw/zinc/91/44/85/697914485.db2.gz JZVXFOPBTWALKG-XTULLQBASA-N 0 0 181.235 0.453 20 30 ACEDRN CC[C@H](CO)C(=O)N[C@@H](C)CC#N 381848667 697914501 /nfs/dbraw/zinc/91/45/01/697914501.db2.gz OZEQNZHMWBWONT-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C)[C@@H](C)OC 381850974 697914552 /nfs/dbraw/zinc/91/45/52/697914552.db2.gz KHLQAYRJQJFBBM-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN CC#CCOC(=O)[C@](C)(O)C(C)C 381850729 697914583 /nfs/dbraw/zinc/91/45/83/697914583.db2.gz PUFIPSWODTXJKP-SNVBAGLBSA-N 0 0 184.235 0.960 20 30 ACEDRN COCC(C)=NNCC(F)F 381847809 697914661 /nfs/dbraw/zinc/91/46/61/697914661.db2.gz INLNTWIAOBJGAP-UHFFFAOYSA-N 0 0 166.171 0.863 20 30 ACEDRN CC#CCOC(=O)[C@@](C)(O)C(C)C 381850726 697914685 /nfs/dbraw/zinc/91/46/85/697914685.db2.gz PUFIPSWODTXJKP-JTQLQIEISA-N 0 0 184.235 0.960 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)/C=C/C 381850323 697914701 /nfs/dbraw/zinc/91/47/01/697914701.db2.gz JZVXFOPBTWALKG-DNQSNQRASA-N 0 0 181.235 0.453 20 30 ACEDRN CC[C@@H](CO)C(=O)N[C@H](C)CC#N 381848668 697914725 /nfs/dbraw/zinc/91/47/25/697914725.db2.gz OZEQNZHMWBWONT-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCOCCNC(=S)NCC=C 381855390 697914963 /nfs/dbraw/zinc/91/49/63/697914963.db2.gz MVPURPOXWXVPBK-UHFFFAOYSA-N 0 0 198.291 0.286 20 30 ACEDRN CC#CCOC(=O)CCCOC 381854171 697914987 /nfs/dbraw/zinc/91/49/87/697914987.db2.gz LYJSVUSBDIGMOP-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN CON=CC(=O)NN1CCCCC1 381862332 697915037 /nfs/dbraw/zinc/91/50/37/697915037.db2.gz XLIISGSVEGRJCO-UHFFFAOYSA-N 0 0 185.227 0.136 20 30 ACEDRN C#CCOC(=O)CC(C)(C)OC 381858710 697915067 /nfs/dbraw/zinc/91/50/67/697915067.db2.gz VDEVMUIBGUIEQF-UHFFFAOYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CC(=O)NC(C)(C)CCOC 381860964 697915268 /nfs/dbraw/zinc/91/52/68/697915268.db2.gz QJTSXFSYISWVSG-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN CCC1(C(=O)NCCC#N)COC1 381902563 697915391 /nfs/dbraw/zinc/91/53/91/697915391.db2.gz CSHLZIRJKAETNG-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN CN1CCN(N=C2CCOC2)CC1 381866510 697915571 /nfs/dbraw/zinc/91/55/71/697915571.db2.gz VAIFQCGNGQWNIR-UHFFFAOYSA-N 0 0 183.255 0.010 20 30 ACEDRN C#CCCCC(=O)N[C@H](CC)CO 381873805 697915724 /nfs/dbraw/zinc/91/57/24/697915724.db2.gz ZQXCWYONZLIEPZ-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CN(C)C(=S)NN=Cc1ccc[nH]1 381918495 697915989 /nfs/dbraw/zinc/91/59/89/697915989.db2.gz JSFWJZLAQFVBOU-UHFFFAOYSA-N 0 0 196.279 0.785 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCC(F)F 381929537 697916005 /nfs/dbraw/zinc/91/60/05/697916005.db2.gz PKDRZHQIOOMIRL-LURJTMIESA-N 0 0 190.193 0.963 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCC(F)F 381929539 697916057 /nfs/dbraw/zinc/91/60/57/697916057.db2.gz PKDRZHQIOOMIRL-ZCFIWIBFSA-N 0 0 190.193 0.963 20 30 ACEDRN C=C[C@H](O)C(=O)OCC(F)F 381921909 697916070 /nfs/dbraw/zinc/91/60/70/697916070.db2.gz LLLDHWIBNJDLGF-BYPYZUCNSA-N 0 0 166.123 0.342 20 30 ACEDRN C#CC(=O)NOC/C=C\Cl 381924349 697916168 /nfs/dbraw/zinc/91/61/68/697916168.db2.gz MVZOLKGUWKAFSG-ARJAWSKDSA-N 0 0 159.572 0.420 20 30 ACEDRN COCC(=NOCC(N)=O)C(C)C 381912435 697916190 /nfs/dbraw/zinc/91/61/90/697916190.db2.gz HCQYPTILJOEPFR-UHFFFAOYSA-N 0 0 188.227 0.147 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC(F)F 381921912 697916243 /nfs/dbraw/zinc/91/62/43/697916243.db2.gz LLLDHWIBNJDLGF-SCSAIBSYSA-N 0 0 166.123 0.342 20 30 ACEDRN C[C@@H](C#N)OCCn1ccnc1 381935599 697916534 /nfs/dbraw/zinc/91/65/34/697916534.db2.gz SNAIPRKTSKEBSQ-QMMMGPOBSA-N 0 0 165.196 0.812 20 30 ACEDRN C#CCCCOC(=O)[C@H]1CCOC1 381934814 697916620 /nfs/dbraw/zinc/91/66/20/697916620.db2.gz RXWKGSSLHCVNSF-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN NC(=O)CON=C1CCC[C@H]2C[C@@H]12 381970926 697916642 /nfs/dbraw/zinc/91/66/42/697916642.db2.gz BYOFOBVVGCWWLK-NKWVEPMBSA-N 0 0 182.223 0.664 20 30 ACEDRN C[C@H](C#N)OCCn1ccnc1 381935590 697916719 /nfs/dbraw/zinc/91/67/19/697916719.db2.gz SNAIPRKTSKEBSQ-MRVPVSSYSA-N 0 0 165.196 0.812 20 30 ACEDRN C#CCOCCC(=O)N1CC(F)C1 381942471 697916723 /nfs/dbraw/zinc/91/67/23/697916723.db2.gz WXCATTZXSXJOMG-UHFFFAOYSA-N 0 0 185.198 0.207 20 30 ACEDRN C#CCCCOC(=O)[C@@H]1CCOC1 381934812 697916726 /nfs/dbraw/zinc/91/67/26/697916726.db2.gz RXWKGSSLHCVNSF-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCOC(=O)CSCC#N 381944414 697916728 /nfs/dbraw/zinc/91/67/28/697916728.db2.gz XYXHXHCVIXRPEF-UHFFFAOYSA-N 0 0 169.205 0.420 20 30 ACEDRN COCCCC(C)=NNC[C@@H](C)O 381978616 697916943 /nfs/dbraw/zinc/91/69/43/697916943.db2.gz AUJRORVYJCTMKI-SECBINFHSA-N 0 0 188.271 0.759 20 30 ACEDRN COCCCC(C)=NNC[C@H](C)O 381978621 697916998 /nfs/dbraw/zinc/91/69/98/697916998.db2.gz AUJRORVYJCTMKI-VIFPVBQESA-N 0 0 188.271 0.759 20 30 ACEDRN OCCNN=Cc1ccc(O)cc1 382007219 697917062 /nfs/dbraw/zinc/91/70/62/697917062.db2.gz BOBRDVLWSPAVHF-UHFFFAOYSA-N 0 0 180.207 0.308 20 30 ACEDRN CC(C)(O)C(=O)OCCCCC#N 381980005 697917148 /nfs/dbraw/zinc/91/71/48/697917148.db2.gz DPJOXESVFXKWGH-UHFFFAOYSA-N 0 0 185.223 0.994 20 30 ACEDRN N#CCCCOC(=O)c1cc[nH]n1 382023395 697917367 /nfs/dbraw/zinc/91/73/67/697917367.db2.gz OWRCKPCPUPXJKO-UHFFFAOYSA-N 0 0 179.179 0.870 20 30 ACEDRN CNC(=S)NN=CC(C)C 382037589 697917443 /nfs/dbraw/zinc/91/74/43/697917443.db2.gz UHQBBCZLDYUXDS-UHFFFAOYSA-N 0 0 159.258 0.722 20 30 ACEDRN C#CCON=Cc1ccnn1C 382023452 697917526 /nfs/dbraw/zinc/91/75/26/697917526.db2.gz OZEOXXUDXACYOC-UHFFFAOYSA-N 0 0 163.180 0.404 20 30 ACEDRN CCc1ncc(C=NNCCO)s1 382109088 697918579 /nfs/dbraw/zinc/91/85/79/697918579.db2.gz JOABTNJVHKECHO-UHFFFAOYSA-N 0 0 199.279 0.621 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@@H]1OCC 382028904 697917634 /nfs/dbraw/zinc/91/76/34/697917634.db2.gz QSRRHOXJLKEBNM-SFYZADRCSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@H]1OCC 382028892 697917652 /nfs/dbraw/zinc/91/76/52/697917652.db2.gz QSRRHOXJLKEBNM-HTQZYQBOSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@@H]1OCC 382028905 697917666 /nfs/dbraw/zinc/91/76/66/697917666.db2.gz QSRRHOXJLKEBNM-YUMQZZPRSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@H]1OCC 382028902 697917724 /nfs/dbraw/zinc/91/77/24/697917724.db2.gz QSRRHOXJLKEBNM-JGVFFNPUSA-N 0 0 167.208 0.161 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NNCCO 382389587 697923314 /nfs/dbraw/zinc/92/33/14/697923314.db2.gz ROGNELNTGXYRMX-RNFRBKRXSA-N 0 0 142.202 0.210 20 30 ACEDRN CO[C@@H](C)C(C)=NNC[C@@H](C)O 382099199 697917840 /nfs/dbraw/zinc/91/78/40/697917840.db2.gz FVRFEORUQXJHDH-SVRRBLITSA-N 0 0 174.244 0.368 20 30 ACEDRN CO[C@H](C)C(C)=NNC[C@@H](C)O 382099197 697917885 /nfs/dbraw/zinc/91/78/85/697917885.db2.gz FVRFEORUQXJHDH-HTRCEHHLSA-N 0 0 174.244 0.368 20 30 ACEDRN Cc1c[nH]nc1C=NN[C@@H](C)CO 382099234 697917895 /nfs/dbraw/zinc/91/78/95/697917895.db2.gz FXKYZOVDOMQXLD-ZETCQYMHSA-N 0 0 182.227 0.022 20 30 ACEDRN Cc1c[nH]nc1C=NN[C@H](C)CO 382099233 697917943 /nfs/dbraw/zinc/91/79/43/697917943.db2.gz FXKYZOVDOMQXLD-SSDOTTSWSA-N 0 0 182.227 0.022 20 30 ACEDRN CO[C@@H](C)C(C)=NNC[C@H](C)O 382099200 697918062 /nfs/dbraw/zinc/91/80/62/697918062.db2.gz FVRFEORUQXJHDH-XPUUQOCRSA-N 0 0 174.244 0.368 20 30 ACEDRN CO[C@H](C)C(C)=NNC[C@H](C)O 382099198 697918097 /nfs/dbraw/zinc/91/80/97/697918097.db2.gz FVRFEORUQXJHDH-POYBYMJQSA-N 0 0 174.244 0.368 20 30 ACEDRN CC(=NNCCO)c1scnc1C 382102851 697918099 /nfs/dbraw/zinc/91/80/99/697918099.db2.gz HENALMXOEXMTPH-UHFFFAOYSA-N 0 0 199.279 0.757 20 30 ACEDRN C=CCC(F)(F)C(=O)NC[C@H](C)O 382105240 697918113 /nfs/dbraw/zinc/91/81/13/697918113.db2.gz IBDAVXQEZUJDIZ-LURJTMIESA-N 0 0 193.193 0.695 20 30 ACEDRN OCCNN=Cc1ccccc1O 382096722 697918116 /nfs/dbraw/zinc/91/81/16/697918116.db2.gz FAOULCPMWPKQDD-UHFFFAOYSA-N 0 0 180.207 0.308 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccncc1 382377309 697923059 /nfs/dbraw/zinc/92/30/59/697923059.db2.gz IJDYFDCRFOLUPW-MRVPVSSYSA-N 0 0 179.223 0.386 20 30 ACEDRN C[C@H]1C[C@@H]1C=NNCCO 382389585 697923417 /nfs/dbraw/zinc/92/34/17/697923417.db2.gz ROGNELNTGXYRMX-NKWVEPMBSA-N 0 0 142.202 0.210 20 30 ACEDRN CO[C@@](C)(C=NNCCO)C1CC1 382111175 697918389 /nfs/dbraw/zinc/91/83/89/697918389.db2.gz KKRPYVHACBWNCQ-VIFPVBQESA-N 0 0 186.255 0.369 20 30 ACEDRN CCCNN=C(C)c1cnnn1C 382106733 697918475 /nfs/dbraw/zinc/91/84/75/697918475.db2.gz ISPFDWDSVWZJOS-UHFFFAOYSA-N 0 0 181.243 0.539 20 30 ACEDRN CON=C(C)Cn1cccn1 382109227 697918519 /nfs/dbraw/zinc/91/85/19/697918519.db2.gz JSPGHCALZLKCIN-UHFFFAOYSA-N 0 0 153.185 0.905 20 30 ACEDRN CO[C@](C)(C=NNCCO)C1CC1 382111174 697918547 /nfs/dbraw/zinc/91/85/47/697918547.db2.gz KKRPYVHACBWNCQ-SECBINFHSA-N 0 0 186.255 0.369 20 30 ACEDRN CNC(=S)NN=C(C)CCOC 382107958 697918559 /nfs/dbraw/zinc/91/85/59/697918559.db2.gz JFHVGJIAJBMTEB-UHFFFAOYSA-N 0 0 189.284 0.493 20 30 ACEDRN OCCNN=Cc1ccc(Cl)o1 382114782 697918855 /nfs/dbraw/zinc/91/88/55/697918855.db2.gz LPSDCIQOQJSOKY-UHFFFAOYSA-N 0 0 188.614 0.849 20 30 ACEDRN COCCC(C)N=Nc1nc[nH]n1 382111966 697918873 /nfs/dbraw/zinc/91/88/73/697918873.db2.gz KTYALDZXLCMWHQ-UHFFFAOYSA-N 0 0 183.215 0.629 20 30 ACEDRN C#CCOCn1cnc([N+](=O)[O-])c1 382113195 697918983 /nfs/dbraw/zinc/91/89/83/697918983.db2.gz LFABRKRTHFNQTH-UHFFFAOYSA-N 0 0 181.151 0.399 20 30 ACEDRN Cc1csc(C=NNCCO)n1 382145514 697919448 /nfs/dbraw/zinc/91/94/48/697919448.db2.gz NSPHZVZNFWZFDM-UHFFFAOYSA-N 0 0 185.252 0.367 20 30 ACEDRN N#CCOC(=O)c1cc(C=O)c[nH]1 382155088 697919771 /nfs/dbraw/zinc/91/97/71/697919771.db2.gz QYCVKVANUWWDGB-UHFFFAOYSA-N 0 0 178.147 0.508 20 30 ACEDRN COCCC(C)=NNC[C@H](C)O 382156857 697919884 /nfs/dbraw/zinc/91/98/84/697919884.db2.gz RKVSKJYLGGXRNF-QMMMGPOBSA-N 0 0 174.244 0.369 20 30 ACEDRN COCCC(C)=NNC[C@@H](C)O 382156855 697919976 /nfs/dbraw/zinc/91/99/76/697919976.db2.gz RKVSKJYLGGXRNF-MRVPVSSYSA-N 0 0 174.244 0.369 20 30 ACEDRN CC(C)C(=NNCCO)C1CC1 382155158 697920084 /nfs/dbraw/zinc/92/00/84/697920084.db2.gz QYUJKEVKUBYXCJ-UHFFFAOYSA-N 0 0 170.256 0.990 20 30 ACEDRN OCCNN=C/C=C\c1ccco1 382172726 697920286 /nfs/dbraw/zinc/92/02/86/697920286.db2.gz WYEFIXIJAJDIAH-KMSFOPHUSA-N 0 0 180.207 0.861 20 30 ACEDRN OCCNN=Cc1cccnc1Cl 382175089 697920297 /nfs/dbraw/zinc/92/02/97/697920297.db2.gz XQFWYBJUQLAVMF-UHFFFAOYSA-N 0 0 199.641 0.651 20 30 ACEDRN CSCCCC=NOCC(N)=O 382175399 697920425 /nfs/dbraw/zinc/92/04/25/697920425.db2.gz XSRFHHMRHZDVHO-UHFFFAOYSA-N 0 0 190.268 0.617 20 30 ACEDRN CC[C@H]1CCC1=NNCCO 382172702 697920509 /nfs/dbraw/zinc/92/05/09/697920509.db2.gz WWLJXHUORLSGQF-ZETCQYMHSA-N 0 0 156.229 0.744 20 30 ACEDRN C=CCC(F)(F)C(=O)OCC(N)=O 382172852 697920536 /nfs/dbraw/zinc/92/05/36/697920536.db2.gz XBXXJKUSIQHDTR-UHFFFAOYSA-N 0 0 193.149 0.226 20 30 ACEDRN CC[C@@H]1CCC1=NNCCO 382172701 697920558 /nfs/dbraw/zinc/92/05/58/697920558.db2.gz WWLJXHUORLSGQF-SSDOTTSWSA-N 0 0 156.229 0.744 20 30 ACEDRN CCON=Cc1c(C)nn(C)c1N 382177182 697920575 /nfs/dbraw/zinc/92/05/75/697920575.db2.gz YGYKJTXCUNVNJD-UHFFFAOYSA-N 0 0 182.227 0.681 20 30 ACEDRN OCCNN=C/C=C/c1ccco1 382172718 697920590 /nfs/dbraw/zinc/92/05/90/697920590.db2.gz WYEFIXIJAJDIAH-BWQYAEQUSA-N 0 0 180.207 0.861 20 30 ACEDRN CC#CCN(C)CC(OC)OC 382179094 697920784 /nfs/dbraw/zinc/92/07/84/697920784.db2.gz YVSBZVITEHUIPL-UHFFFAOYSA-N 0 0 171.240 0.560 20 30 ACEDRN Cc1csc(C=NNC[C@H](C)O)n1 382204651 697921078 /nfs/dbraw/zinc/92/10/78/697921078.db2.gz FUXBXFHHMXVMQV-ZETCQYMHSA-N 0 0 199.279 0.756 20 30 ACEDRN C[C@H](O)CNN=Cc1cncs1 382211419 697921239 /nfs/dbraw/zinc/92/12/39/697921239.db2.gz HERDEDDLVAEVOS-LURJTMIESA-N 0 0 185.252 0.447 20 30 ACEDRN C[C@@H](O)CNN=Cc1cncs1 382211422 697921428 /nfs/dbraw/zinc/92/14/28/697921428.db2.gz HERDEDDLVAEVOS-ZCFIWIBFSA-N 0 0 185.252 0.447 20 30 ACEDRN CC(=NNCCO)c1ccco1 382201769 697921469 /nfs/dbraw/zinc/92/14/69/697921469.db2.gz FGGJETDKJAVLIO-UHFFFAOYSA-N 0 0 168.196 0.586 20 30 ACEDRN Cc1csc(C=NNC[C@@H](C)O)n1 382204623 697921472 /nfs/dbraw/zinc/92/14/72/697921472.db2.gz FUXBXFHHMXVMQV-SSDOTTSWSA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1ccoc1C=NNC[C@@H](C)O 382294340 697921654 /nfs/dbraw/zinc/92/16/54/697921654.db2.gz LTOVAXSAEPCVTP-MRVPVSSYSA-N 0 0 182.223 0.892 20 30 ACEDRN Cc1cc(C=NNCCO)c(C)o1 382294620 697921786 /nfs/dbraw/zinc/92/17/86/697921786.db2.gz LWZRMWDDJQVDQS-UHFFFAOYSA-N 0 0 182.223 0.812 20 30 ACEDRN Cn1ccc(C=NNCC(F)F)n1 382287827 697921827 /nfs/dbraw/zinc/92/18/27/697921827.db2.gz KELVPNPCDLWGDK-UHFFFAOYSA-N 0 0 188.181 0.609 20 30 ACEDRN CC1(C)OCCC1=NOCC(N)=O 382274317 697921863 /nfs/dbraw/zinc/92/18/63/697921863.db2.gz BZMGORGIIMOCFK-UHFFFAOYSA-N 0 0 186.211 0.043 20 30 ACEDRN CC(C)CCC=NOCC(N)=O 382300129 697921901 /nfs/dbraw/zinc/92/19/01/697921901.db2.gz NFAPUCRPQXGZTF-UHFFFAOYSA-N 0 0 172.228 0.910 20 30 ACEDRN Cc1ccoc1C=NNC[C@H](C)O 382294341 697921945 /nfs/dbraw/zinc/92/19/45/697921945.db2.gz LTOVAXSAEPCVTP-QMMMGPOBSA-N 0 0 182.223 0.892 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1ncc[nH]1 382274313 697921956 /nfs/dbraw/zinc/92/19/56/697921956.db2.gz BZFLUWGZJQOXIB-ZCFIWIBFSA-N 0 0 182.227 0.104 20 30 ACEDRN CC(=NNC[C@H](C)O)c1ncc[nH]1 382274312 697921969 /nfs/dbraw/zinc/92/19/69/697921969.db2.gz BZFLUWGZJQOXIB-LURJTMIESA-N 0 0 182.227 0.104 20 30 ACEDRN Cc1c[nH]nc1C=NNC1CC1 382329765 697922264 /nfs/dbraw/zinc/92/22/64/697922264.db2.gz WBSPQSXRDNRWRK-UHFFFAOYSA-N 0 0 164.212 0.804 20 30 ACEDRN Cc1ncsc1C=NNC[C@@H](C)O 382324693 697922312 /nfs/dbraw/zinc/92/23/12/697922312.db2.gz UVCWKECUXDAJMU-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN CC(=NNCCO)c1ccoc1 382332745 697922352 /nfs/dbraw/zinc/92/23/52/697922352.db2.gz WYKRFFHQNYNGKA-UHFFFAOYSA-N 0 0 168.196 0.586 20 30 ACEDRN N#CCCOCCOC(=O)C1CC1 382318106 697922374 /nfs/dbraw/zinc/92/23/74/697922374.db2.gz SFBRKACKHCBBOX-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN Cc1nc(C=NNC[C@@H](C)O)cs1 382324062 697922376 /nfs/dbraw/zinc/92/23/76/697922376.db2.gz UOQGHALNKTUNBZ-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN CC(=NNCCO)C1CCC1 382304588 697922385 /nfs/dbraw/zinc/92/23/85/697922385.db2.gz OKMYUHREQMFYEI-UHFFFAOYSA-N 0 0 156.229 0.744 20 30 ACEDRN Cc1ncsc1C=NNC[C@H](C)O 382324689 697922388 /nfs/dbraw/zinc/92/23/88/697922388.db2.gz UVCWKECUXDAJMU-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN CCON=Cc1ccn(C)n1 382335091 697922402 /nfs/dbraw/zinc/92/24/02/697922402.db2.gz XVDLQHCYAAZBBK-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN C=CCNN=Cc1ccn(C)n1 382318676 697922440 /nfs/dbraw/zinc/92/24/40/697922440.db2.gz SLBDYLYQQMLANX-UHFFFAOYSA-N 0 0 164.212 0.530 20 30 ACEDRN C#CCON=Cc1n[nH]cc1C 382311879 697922480 /nfs/dbraw/zinc/92/24/80/697922480.db2.gz QHLMPBHHHIYSBU-UHFFFAOYSA-N 0 0 163.180 0.702 20 30 ACEDRN C=CCNN=C(C)c1cnnn1C 382307189 697922484 /nfs/dbraw/zinc/92/24/84/697922484.db2.gz PBBWESSLPGMWAD-UHFFFAOYSA-N 0 0 179.227 0.315 20 30 ACEDRN Cc1nc(C=NNC[C@H](C)O)cs1 382324061 697922508 /nfs/dbraw/zinc/92/25/08/697922508.db2.gz UOQGHALNKTUNBZ-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN C[C@H](O)CNN=Cc1ccncc1 382377310 697922764 /nfs/dbraw/zinc/92/27/64/697922764.db2.gz IJDYFDCRFOLUPW-QMMMGPOBSA-N 0 0 179.223 0.386 20 30 ACEDRN CC(=NNC[C@H](C)O)[C@@H]1CCCO1 382348893 697922777 /nfs/dbraw/zinc/92/27/77/697922777.db2.gz GDOAEDNHHJVCGK-CBAPKCEASA-N 0 0 186.255 0.512 20 30 ACEDRN CC(=NNC[C@@H](C)O)[C@H]1CCCO1 382348895 697922780 /nfs/dbraw/zinc/92/27/80/697922780.db2.gz GDOAEDNHHJVCGK-VXNVDRBHSA-N 0 0 186.255 0.512 20 30 ACEDRN CC(=NNC[C@@H](C)O)[C@@H]1CCCO1 382348892 697922900 /nfs/dbraw/zinc/92/29/00/697922900.db2.gz GDOAEDNHHJVCGK-APPZFPTMSA-N 0 0 186.255 0.512 20 30 ACEDRN COCCCON=C1COC1 382377984 697922933 /nfs/dbraw/zinc/92/29/33/697922933.db2.gz IMVFABTWOKJXLS-UHFFFAOYSA-N 0 0 159.185 0.426 20 30 ACEDRN CC(N=NC[C@H](C)O)[C@H]1CCCO1 382348894 697922983 /nfs/dbraw/zinc/92/29/83/697922983.db2.gz GDOAEDNHHJVCGK-IONNQARKSA-N 0 0 186.255 0.512 20 30 ACEDRN Cc1[nH]cnc1C=NNC[C@H](C)O 382389883 697923240 /nfs/dbraw/zinc/92/32/40/697923240.db2.gz LTDGCLOLFDCHCS-LURJTMIESA-N 0 0 182.227 0.022 20 30 ACEDRN Cc1[nH]cnc1C=NNC[C@@H](C)O 382389884 697923321 /nfs/dbraw/zinc/92/33/21/697923321.db2.gz LTDGCLOLFDCHCS-ZCFIWIBFSA-N 0 0 182.227 0.022 20 30 ACEDRN C[C@H]1C[C@H]1C=NNCCO 382389575 697923331 /nfs/dbraw/zinc/92/33/31/697923331.db2.gz ROGNELNTGXYRMX-BQBZGAKWSA-N 0 0 142.202 0.210 20 30 ACEDRN C[C@H](O)CNN=Cc1ccc[nH]1 382381063 697923350 /nfs/dbraw/zinc/92/33/50/697923350.db2.gz JLSGPTIZWCKXDV-ZETCQYMHSA-N 0 0 167.212 0.319 20 30 ACEDRN C#CCON=Cc1ccn(C)n1 382398206 697923377 /nfs/dbraw/zinc/92/33/77/697923377.db2.gz OVUFEIPYDRPWOT-UHFFFAOYSA-N 0 0 163.180 0.404 20 30 ACEDRN Cc1ncc(C=NNC[C@H](C)O)s1 382388807 697923436 /nfs/dbraw/zinc/92/34/36/697923436.db2.gz LNHYGYWOXLYZMI-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1ccc(C=NNCCO)nc1 382387517 697923441 /nfs/dbraw/zinc/92/34/41/697923441.db2.gz LDFSGKNMCAHPGU-UHFFFAOYSA-N 0 0 179.223 0.306 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccc[nH]1 382381062 697923584 /nfs/dbraw/zinc/92/35/84/697923584.db2.gz JLSGPTIZWCKXDV-SSDOTTSWSA-N 0 0 167.212 0.319 20 30 ACEDRN Cc1cccnc1C=NNCCO 382395653 697923460 /nfs/dbraw/zinc/92/34/60/697923460.db2.gz NUWKTPWPTRFYDC-UHFFFAOYSA-N 0 0 179.223 0.306 20 30 ACEDRN C=CCOC(=O)c1cnnn1CC 382381721 697923587 /nfs/dbraw/zinc/92/35/87/697923587.db2.gz JONVHSWQFBSLCK-UHFFFAOYSA-N 0 0 181.195 0.641 20 30 ACEDRN Cc1ccccc1C=NNCCO 382394480 697923510 /nfs/dbraw/zinc/92/35/10/697923510.db2.gz NIWCZRALIGICLU-UHFFFAOYSA-N 0 0 178.235 0.911 20 30 ACEDRN C[C@@H]1C[C@H]1C=NNCCO 382389589 697923514 /nfs/dbraw/zinc/92/35/14/697923514.db2.gz ROGNELNTGXYRMX-RQJHMYQMSA-N 0 0 142.202 0.210 20 30 ACEDRN COCCC(C)=NN(C)CCOC 382378125 697923550 /nfs/dbraw/zinc/92/35/50/697923550.db2.gz IQTFWDVIMCXRCJ-UHFFFAOYSA-N 0 0 188.271 0.977 20 30 ACEDRN Cc1ncc(C=NNC[C@@H](C)O)s1 382388809 697923578 /nfs/dbraw/zinc/92/35/78/697923578.db2.gz LNHYGYWOXLYZMI-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN CC[C@@H](O)CNN=C(C)CCOC 382413789 697923784 /nfs/dbraw/zinc/92/37/84/697923784.db2.gz VIQHIBMLDBUACS-SECBINFHSA-N 0 0 188.271 0.759 20 30 ACEDRN Cc1cccc(C=NNCCO)c1 382415823 697923818 /nfs/dbraw/zinc/92/38/18/697923818.db2.gz VWAZBKOWGIVEKI-UHFFFAOYSA-N 0 0 178.235 0.911 20 30 ACEDRN CON=Cc1cnc(N(C)C)nc1 382400455 697923868 /nfs/dbraw/zinc/92/38/68/697923868.db2.gz PTAVQYCASWDHCP-UHFFFAOYSA-N 0 0 180.211 0.523 20 30 ACEDRN C[C@H](O)CNN=Cc1ccn(C)c1 382415055 697923877 /nfs/dbraw/zinc/92/38/77/697923877.db2.gz VSJSKOUPMOHLBA-QMMMGPOBSA-N 0 0 181.239 0.329 20 30 ACEDRN C=CCC(F)(F)C(=O)N(C)CCO 382403947 697923998 /nfs/dbraw/zinc/92/39/98/697923998.db2.gz RFVMSHGNCJCVGD-UHFFFAOYSA-N 0 0 193.193 0.649 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccn(C)c1 382415037 697924038 /nfs/dbraw/zinc/92/40/38/697924038.db2.gz VSJSKOUPMOHLBA-MRVPVSSYSA-N 0 0 181.239 0.329 20 30 ACEDRN CC[C@H](O)CNN=C(C)CCOC 382413790 697924090 /nfs/dbraw/zinc/92/40/90/697924090.db2.gz VIQHIBMLDBUACS-VIFPVBQESA-N 0 0 188.271 0.759 20 30 ACEDRN C#CCNC(=O)CN(CC=C)CC=C 382476099 697924402 /nfs/dbraw/zinc/92/44/02/697924402.db2.gz IJEOXEWSSRIAKA-UHFFFAOYSA-N 0 0 192.262 0.410 20 30 ACEDRN CC(=NNC[C@@H](C)O)c1cncs1 382425869 697924424 /nfs/dbraw/zinc/92/44/24/697924424.db2.gz YGNGQSXRBXKORB-ZCFIWIBFSA-N 0 0 199.279 0.838 20 30 ACEDRN C#CCOCSc1ncnn1C 382427539 697924509 /nfs/dbraw/zinc/92/45/09/697924509.db2.gz YUDKCSJTSRDPDD-UHFFFAOYSA-N 0 0 183.236 0.515 20 30 ACEDRN CC[C@H](O)CNN=Cc1nccs1 382425786 697924551 /nfs/dbraw/zinc/92/45/51/697924551.db2.gz YFLKEJJPDXGGQJ-ZETCQYMHSA-N 0 0 199.279 0.838 20 30 ACEDRN COCCON=Cc1n[nH]cc1C 382427411 697924622 /nfs/dbraw/zinc/92/46/22/697924622.db2.gz YTGOWLPVRMYJDL-UHFFFAOYSA-N 0 0 183.211 0.715 20 30 ACEDRN C#CCNC(=O)CN(CC=C)C1CC1 382492522 697924655 /nfs/dbraw/zinc/92/46/55/697924655.db2.gz GCRNLCMEPYYQTR-UHFFFAOYSA-N 0 0 192.262 0.386 20 30 ACEDRN C[C@H](O)CNN=Cc1ccco1 382428379 697924823 /nfs/dbraw/zinc/92/48/23/697924823.db2.gz ZANLCLYFGUNCMA-ZETCQYMHSA-N 0 0 168.196 0.584 20 30 ACEDRN OCCNN=Cc1cncs1 382429126 697924728 /nfs/dbraw/zinc/92/47/28/697924728.db2.gz ZGEKYQZVSGJOBS-UHFFFAOYSA-N 0 0 171.225 0.059 20 30 ACEDRN CC[C@@H](O)CNN=Cc1nccs1 382425777 697924774 /nfs/dbraw/zinc/92/47/74/697924774.db2.gz YFLKEJJPDXGGQJ-SSDOTTSWSA-N 0 0 199.279 0.838 20 30 ACEDRN C[C@@H](O)CNN=Cc1ccco1 382428376 697924849 /nfs/dbraw/zinc/92/48/49/697924849.db2.gz ZANLCLYFGUNCMA-SSDOTTSWSA-N 0 0 168.196 0.584 20 30 ACEDRN O=[N+]([O-])c1ccc(C=NNCCO)o1 383823023 697926532 /nfs/dbraw/zinc/92/65/32/697926532.db2.gz JILHVDOZTJSMFJ-UHFFFAOYSA-N 0 0 199.166 0.104 20 30 ACEDRN C#CCCNC(=O)C(C)(C)OCC 383955928 697926803 /nfs/dbraw/zinc/92/68/03/697926803.db2.gz BONIKCLOMZNHNA-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@](C)(CC)NCC(=O)OCC 384148391 697927152 /nfs/dbraw/zinc/92/71/52/697927152.db2.gz GEJFNMLLYZCTOX-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@](C)(CC)NCc1nnn(C)n1 384149739 697927220 /nfs/dbraw/zinc/92/72/20/697927220.db2.gz GMUADTBQHXFAHG-VIFPVBQESA-N 0 0 193.254 0.102 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)OCC 384128457 697927225 /nfs/dbraw/zinc/92/72/25/697927225.db2.gz OCTZXQVOUMKRHY-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)COCC 384130285 697927230 /nfs/dbraw/zinc/92/72/30/697927230.db2.gz CCASUWIENQDUKV-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H](C)OC 384137070 697927247 /nfs/dbraw/zinc/92/72/47/697927247.db2.gz DTBZYMJSYITEJE-WPRPVWTQSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H](C)OC 384137069 697927268 /nfs/dbraw/zinc/92/72/68/697927268.db2.gz DTBZYMJSYITEJE-WCBMZHEXSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@@H](C)OC 384137068 697927351 /nfs/dbraw/zinc/92/73/51/697927351.db2.gz DTBZYMJSYITEJE-SCZZXKLOSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@](C)(CC)NCC(=O)OCC 384148390 697927398 /nfs/dbraw/zinc/92/73/98/697927398.db2.gz GEJFNMLLYZCTOX-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@](C)(CC)NCc1nnn(C)n1 384149731 697927416 /nfs/dbraw/zinc/92/74/16/697927416.db2.gz GMUADTBQHXFAHG-SECBINFHSA-N 0 0 193.254 0.102 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)OCC 384128458 697927471 /nfs/dbraw/zinc/92/74/71/697927471.db2.gz OCTZXQVOUMKRHY-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H](C)OC 384137067 697927513 /nfs/dbraw/zinc/92/75/13/697927513.db2.gz DTBZYMJSYITEJE-PSASIEDQSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)COCC 384129946 697927523 /nfs/dbraw/zinc/92/75/23/697927523.db2.gz CCASUWIENQDUKV-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN CCOC(C)(C)C(=O)NCCC#N 384110442 697927533 /nfs/dbraw/zinc/92/75/33/697927533.db2.gz KNLCARGIRYWVFF-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN C#C[C@](C)(CC)N[C@H](C)C(=O)OC 384166041 697927895 /nfs/dbraw/zinc/92/78/95/697927895.db2.gz LHVJZBCHUCBDLP-PSASIEDQSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@](C)(CC)N[C@@H](C)C(=O)OC 384166045 697927916 /nfs/dbraw/zinc/92/79/16/697927916.db2.gz LHVJZBCHUCBDLP-WPRPVWTQSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@](C)(CC)N[C@H](C)C(=O)OC 384166042 697927978 /nfs/dbraw/zinc/92/79/78/697927978.db2.gz LHVJZBCHUCBDLP-SCZZXKLOSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@](C)(CC)N[C@@H](C)C(=O)OC 384166043 697928067 /nfs/dbraw/zinc/92/80/67/697928067.db2.gz LHVJZBCHUCBDLP-WCBMZHEXSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@](C)(CC)NCc1ncnn1C 384180218 697928268 /nfs/dbraw/zinc/92/82/68/697928268.db2.gz PSFVEIGGITZGCB-SNVBAGLBSA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@@](C)(CC)NCc1cn(C)nn1 384184134 697928321 /nfs/dbraw/zinc/92/83/21/697928321.db2.gz RMWQFIXQVPFLSQ-JTQLQIEISA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@](C)(CC)NCc1cn(C)nn1 384184135 697928540 /nfs/dbraw/zinc/92/85/40/697928540.db2.gz RMWQFIXQVPFLSQ-SNVBAGLBSA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@](C)(CC)NCc1cnn(C)n1 384176469 697928700 /nfs/dbraw/zinc/92/87/00/697928700.db2.gz OIMKZUSIAKQTHG-SNVBAGLBSA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@@](C)(CC)NCc1ncnn1C 384180217 697928704 /nfs/dbraw/zinc/92/87/04/697928704.db2.gz PSFVEIGGITZGCB-JTQLQIEISA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@@](C)(CC)NCc1cnn(C)n1 384176468 697928707 /nfs/dbraw/zinc/92/87/07/697928707.db2.gz OIMKZUSIAKQTHG-JTQLQIEISA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)COC 384199522 697928913 /nfs/dbraw/zinc/92/89/13/697928913.db2.gz KXVFBGVEWUHGFD-VIFPVBQESA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)COC 384199521 697929196 /nfs/dbraw/zinc/92/91/96/697929196.db2.gz KXVFBGVEWUHGFD-SECBINFHSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)CCOC 384214497 697929240 /nfs/dbraw/zinc/92/92/40/697929240.db2.gz PXMKMINHMNGNTA-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)CCOC 384214493 697929295 /nfs/dbraw/zinc/92/92/95/697929295.db2.gz PXMKMINHMNGNTA-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)CNC(C)=O 384225266 697929557 /nfs/dbraw/zinc/92/95/57/697929557.db2.gz UZKBHIZDVZRIID-SNVBAGLBSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)CNC(C)=O 384225265 697929852 /nfs/dbraw/zinc/92/98/52/697929852.db2.gz UZKBHIZDVZRIID-JTQLQIEISA-N 0 0 196.250 0.041 20 30 ACEDRN CCN(CC#N)C(COC)COC 384975901 697932737 /nfs/dbraw/zinc/93/27/37/697932737.db2.gz PZPJPMNQQPSLEM-UHFFFAOYSA-N 0 0 186.255 0.493 20 30 ACEDRN COCC(COC)N(C)CC#N 384954582 697932915 /nfs/dbraw/zinc/93/29/15/697932915.db2.gz MGQMKDSFUSGLQB-UHFFFAOYSA-N 0 0 172.228 0.103 20 30 ACEDRN CCS(=O)(=O)CCOCCC#N 385285847 697934317 /nfs/dbraw/zinc/93/43/17/697934317.db2.gz HIFBZMMBUZUZPR-UHFFFAOYSA-N 0 0 191.252 0.351 20 30 ACEDRN C=CCOCCN1CC(O)(C(C)C)C1 385796071 697935073 /nfs/dbraw/zinc/93/50/73/697935073.db2.gz IMOWYFHTJJXBQR-UHFFFAOYSA-N 0 0 199.294 0.892 20 30 ACEDRN C=CCONC[C@H](O)COCC 387249645 697937664 /nfs/dbraw/zinc/93/76/64/697937664.db2.gz YPNKDHAWEKWWRP-QMMMGPOBSA-N 0 0 175.228 0.091 20 30 ACEDRN C=CCONC(=O)N1CCCC1 387296604 697937619 /nfs/dbraw/zinc/93/76/19/697937619.db2.gz JAAKJXGDSXRKAV-UHFFFAOYSA-N 0 0 170.212 0.909 20 30 ACEDRN C=CCONC[C@@H](O)COCC 387249644 697937869 /nfs/dbraw/zinc/93/78/69/697937869.db2.gz YPNKDHAWEKWWRP-MRVPVSSYSA-N 0 0 175.228 0.091 20 30 ACEDRN C#CCCN1CCN(C(=O)OC)CC1 387461734 697937874 /nfs/dbraw/zinc/93/78/74/697937874.db2.gz WZBIRRSXCAFBGO-UHFFFAOYSA-N 0 0 196.250 0.394 20 30 ACEDRN C=CCONCC1(O)CCCC1 387181745 697937892 /nfs/dbraw/zinc/93/78/92/697937892.db2.gz KMBDHYCMQMGPRC-UHFFFAOYSA-N 0 0 171.240 0.999 20 30 ACEDRN C=CCONC(=O)N1CCOCC1 387261673 697937901 /nfs/dbraw/zinc/93/79/01/697937901.db2.gz BVIPOSCMXPRGDS-UHFFFAOYSA-N 0 0 186.211 0.146 20 30 ACEDRN C=CCONCCS(=O)(=O)CC 387176641 697937926 /nfs/dbraw/zinc/93/79/26/697937926.db2.gz CMMSRAXSYAXSBY-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN NC(=O)CON=Cc1cccs1 387604349 697938422 /nfs/dbraw/zinc/93/84/22/697938422.db2.gz FXSORDCOLYMYLR-UHFFFAOYSA-N 0 0 184.220 0.584 20 30 ACEDRN C=CCON=C(C)CCO 387851670 697938801 /nfs/dbraw/zinc/93/88/01/697938801.db2.gz WIBXAGZZCQVGOW-UHFFFAOYSA-N 0 0 143.186 0.947 20 30 ACEDRN OCCNN=Cc1ccco1 387793117 697938973 /nfs/dbraw/zinc/93/89/73/697938973.db2.gz DVSQRPCOVQZDGS-UHFFFAOYSA-N 0 0 154.169 0.195 20 30 ACEDRN CCn1ccnc1C=NOC 387764734 697939004 /nfs/dbraw/zinc/93/90/04/697939004.db2.gz TVKXIGPESMEJCR-UHFFFAOYSA-N 0 0 153.185 0.883 20 30 ACEDRN C#CCON=C(C)CCO 387927971 697939553 /nfs/dbraw/zinc/93/95/53/697939553.db2.gz WFVKEKYAEBPKOC-UHFFFAOYSA-N 0 0 141.170 0.395 20 30 ACEDRN CC(C)C=NOCC(N)=O 387874353 697939608 /nfs/dbraw/zinc/93/96/08/697939608.db2.gz RIGWMUUMOBHJDZ-UHFFFAOYSA-N 0 0 144.174 0.130 20 30 ACEDRN C#CCON=C(C)COC 387966740 697939762 /nfs/dbraw/zinc/93/97/62/697939762.db2.gz PAWDCFYXVGVSAN-UHFFFAOYSA-N 0 0 141.170 0.659 20 30 ACEDRN CC[C@H](C#N)OC(=O)COC 388041703 697940187 /nfs/dbraw/zinc/94/01/87/697940187.db2.gz PVDUZVJEQRCQRJ-ZCFIWIBFSA-N 0 0 157.169 0.478 20 30 ACEDRN CC[C@@H](C#N)OC(=O)COC 388041702 697940193 /nfs/dbraw/zinc/94/01/93/697940193.db2.gz PVDUZVJEQRCQRJ-LURJTMIESA-N 0 0 157.169 0.478 20 30 ACEDRN CS/C=C\C(=O)NCCC#N 388047004 697940194 /nfs/dbraw/zinc/94/01/94/697940194.db2.gz UVQJKGYSVZXANT-UTCJRWHESA-N 0 0 170.237 0.893 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCSC 388067243 697940688 /nfs/dbraw/zinc/94/06/88/697940688.db2.gz BFTLIIGOSKAYFT-ZCFIWIBFSA-N 0 0 176.237 0.440 20 30 ACEDRN C=C[C@H](O)C(=O)OCCSC 388067242 697940717 /nfs/dbraw/zinc/94/07/17/697940717.db2.gz BFTLIIGOSKAYFT-LURJTMIESA-N 0 0 176.237 0.440 20 30 ACEDRN CCO[C@@H](C)C(=O)OCC#N 388103762 697941251 /nfs/dbraw/zinc/94/12/51/697941251.db2.gz VJKFGZACVYGLIH-LURJTMIESA-N 0 0 157.169 0.478 20 30 ACEDRN CC(CCO)=NNCC(F)F 388087698 697941279 /nfs/dbraw/zinc/94/12/79/697941279.db2.gz LGWGRXHKGXOYCL-UHFFFAOYSA-N 0 0 166.171 0.599 20 30 ACEDRN C[C@H](C#N)OCCSCCO 388100149 697941312 /nfs/dbraw/zinc/94/13/12/697941312.db2.gz SHUQUNXVMWNFKQ-SSDOTTSWSA-N 0 0 175.253 0.641 20 30 ACEDRN CNC(=S)NN=CCCSC 388102529 697941360 /nfs/dbraw/zinc/94/13/60/697941360.db2.gz UNSBUHGHUYPVGW-UHFFFAOYSA-N 0 0 191.325 0.819 20 30 ACEDRN CCON=C(C)CS(C)(=O)=O 388099384 697941450 /nfs/dbraw/zinc/94/14/50/697941450.db2.gz RVSVICHJYNNIJO-UHFFFAOYSA-N 0 0 179.241 0.443 20 30 ACEDRN CCC(CC)=NOCC(N)=O 388092107 697941480 /nfs/dbraw/zinc/94/14/80/697941480.db2.gz NMJKBFKSWUZNHL-UHFFFAOYSA-N 0 0 158.201 0.664 20 30 ACEDRN C[C@@H](C#N)OCCSCCO 388100150 697941522 /nfs/dbraw/zinc/94/15/22/697941522.db2.gz SHUQUNXVMWNFKQ-ZETCQYMHSA-N 0 0 175.253 0.641 20 30 ACEDRN C=CCNC(=O)OCCOC 388103037 697941570 /nfs/dbraw/zinc/94/15/70/697941570.db2.gz UWGZLSPOYPVHNS-UHFFFAOYSA-N 0 0 159.185 0.545 20 30 ACEDRN C=CCN(C)C(=O)C=NOC 388106969 697941985 /nfs/dbraw/zinc/94/19/85/697941985.db2.gz XMHBFALFTMKFNK-UHFFFAOYSA-N 0 0 156.185 0.263 20 30 ACEDRN CCO[C@H](C)C(=O)OCC#N 388103765 697942023 /nfs/dbraw/zinc/94/20/23/697942023.db2.gz VJKFGZACVYGLIH-ZCFIWIBFSA-N 0 0 157.169 0.478 20 30 ACEDRN C=CCNC(=S)NCCCF 388112760 697942033 /nfs/dbraw/zinc/94/20/33/697942033.db2.gz CZMWLXBRNDQKOC-UHFFFAOYSA-N 0 0 176.260 0.996 20 30 ACEDRN CC(C)C=NN1CN=NC1=O 388104616 697942082 /nfs/dbraw/zinc/94/20/82/697942082.db2.gz VZMJHNBGOGLPIT-UHFFFAOYSA-N 0 0 154.173 0.474 20 30 ACEDRN C=CCNC(=S)N(CC)OC 388125511 697942401 /nfs/dbraw/zinc/94/24/01/697942401.db2.gz OXHMTOUQGDXPAW-UHFFFAOYSA-N 0 0 174.269 0.930 20 30 ACEDRN C=CCOC(=O)C[S@](=O)CC 388123951 697942538 /nfs/dbraw/zinc/94/25/38/697942538.db2.gz NNRBOZBGLJMLQG-LLVKDONJSA-N 0 0 176.237 0.484 20 30 ACEDRN C=CCOC(=O)C[S@@](=O)CC 388123982 697942614 /nfs/dbraw/zinc/94/26/14/697942614.db2.gz NNRBOZBGLJMLQG-NSHDSACASA-N 0 0 176.237 0.484 20 30 ACEDRN C#CCN(C)CC(OC)OC 388120174 697942678 /nfs/dbraw/zinc/94/26/78/697942678.db2.gz KHGHXTWVOQKTNZ-UHFFFAOYSA-N 0 0 157.213 0.170 20 30 ACEDRN C#CCOC(=O)COC(F)F 388134758 697943106 /nfs/dbraw/zinc/94/31/06/697943106.db2.gz WTERKFHIOSMUKI-UHFFFAOYSA-N 0 0 164.107 0.402 20 30 ACEDRN C#CCOC(=O)C[C@@H](C)OC 388134663 697943124 /nfs/dbraw/zinc/94/31/24/697943124.db2.gz WPWBTIVEOGFUQZ-SSDOTTSWSA-N 0 0 156.181 0.588 20 30 ACEDRN CNC(=S)NN=CC1(C)CC1 388131563 697943354 /nfs/dbraw/zinc/94/33/54/697943354.db2.gz UCAFTDNTIHTVNJ-UHFFFAOYSA-N 0 0 171.269 0.866 20 30 ACEDRN CC#CCCOC(=O)COC 388137778 697943278 /nfs/dbraw/zinc/94/32/78/697943278.db2.gz YZBIQBYROZGPQY-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN C#CCOC(=O)C[C@H](C)OC 388134664 697943308 /nfs/dbraw/zinc/94/33/08/697943308.db2.gz WPWBTIVEOGFUQZ-ZETCQYMHSA-N 0 0 156.181 0.588 20 30 ACEDRN C#CCOC(=O)COCC=C 388130612 697943380 /nfs/dbraw/zinc/94/33/80/697943380.db2.gz SSJLRFJETCDXPH-UHFFFAOYSA-N 0 0 154.165 0.365 20 30 ACEDRN CCON=C1CCN(C)C1=O 388136201 697943393 /nfs/dbraw/zinc/94/33/93/697943393.db2.gz XUJIWSRUYVAXNN-UHFFFAOYSA-N 0 0 156.185 0.241 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCCC#N 388241321 697946855 /nfs/dbraw/zinc/94/68/55/697946855.db2.gz QTKMFZCRGNFOON-QMMMGPOBSA-N 0 0 183.207 0.770 20 30 ACEDRN C#CC(=O)NCCCOCC 388148051 697943595 /nfs/dbraw/zinc/94/35/95/697943595.db2.gz JJMJYXKBBZDLFB-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C#CCON=Cc1cc[nH]c1 388150070 697943675 /nfs/dbraw/zinc/94/36/75/697943675.db2.gz KZIZVEDISGNYTP-UHFFFAOYSA-N 0 0 148.165 0.998 20 30 ACEDRN CCCCNC(=O)C=NOC 388152280 697943681 /nfs/dbraw/zinc/94/36/81/697943681.db2.gz NESPLWGDYAMAEL-UHFFFAOYSA-N 0 0 158.201 0.535 20 30 ACEDRN COCCC(COC)=NOC 388152731 697943735 /nfs/dbraw/zinc/94/37/35/697943735.db2.gz NLRFTBQOJOHGLK-UHFFFAOYSA-N 0 0 161.201 0.672 20 30 ACEDRN CC(C)C=NN1CCOCC1 388160059 697944276 /nfs/dbraw/zinc/94/42/76/697944276.db2.gz UQIJSHZSRIJBIF-UHFFFAOYSA-N 0 0 156.229 0.960 20 30 ACEDRN C=C(C)CON=C(N)CCO 388159592 697944379 /nfs/dbraw/zinc/94/43/79/697944379.db2.gz TVNURJBWYNPUHR-UHFFFAOYSA-N 0 0 158.201 0.443 20 30 ACEDRN C=CCCC(=O)OC[C@H](C)O 388162096 697944405 /nfs/dbraw/zinc/94/44/05/697944405.db2.gz WBDMPHODCPOQPZ-ZETCQYMHSA-N 0 0 158.197 0.877 20 30 ACEDRN C=CCNN=Cc1cc[nH]n1 388157461 697944503 /nfs/dbraw/zinc/94/45/03/697944503.db2.gz ROBZYJQHXHAXGJ-UHFFFAOYSA-N 0 0 150.185 0.519 20 30 ACEDRN CS/C=C\C(=O)N[C@@H](C)C#N 388154081 697944505 /nfs/dbraw/zinc/94/45/05/697944505.db2.gz OVWPSFCNZZWSBN-SYDCGGLASA-N 0 0 170.237 0.891 20 30 ACEDRN CN(CCC#N)Cc1cnn(C)n1 388163505 697944508 /nfs/dbraw/zinc/94/45/08/697944508.db2.gz OFMOSMOJPOZPTO-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN C=CCCC(=O)OC[C@@H](C)O 388162094 697944516 /nfs/dbraw/zinc/94/45/16/697944516.db2.gz WBDMPHODCPOQPZ-SSDOTTSWSA-N 0 0 158.197 0.877 20 30 ACEDRN CC(=O)OCCO[C@H](C)C#N 388161537 697944446 /nfs/dbraw/zinc/94/44/46/697944446.db2.gz VSZHWEQBYQQUAQ-ZCFIWIBFSA-N 0 0 157.169 0.478 20 30 ACEDRN CC(=O)OCCO[C@@H](C)C#N 388161532 697944450 /nfs/dbraw/zinc/94/44/50/697944450.db2.gz VSZHWEQBYQQUAQ-LURJTMIESA-N 0 0 157.169 0.478 20 30 ACEDRN COCC(=O)OCCCC#N 388160920 697944463 /nfs/dbraw/zinc/94/44/63/697944463.db2.gz VLYJJWVIIGVRJK-UHFFFAOYSA-N 0 0 157.169 0.480 20 30 ACEDRN CON=C(C)c1cnccn1 388165145 697944992 /nfs/dbraw/zinc/94/49/92/697944992.db2.gz YLYKVNIEGUKPNM-UHFFFAOYSA-N 0 0 151.169 0.847 20 30 ACEDRN CCOCCNC(=O)NCCC#N 388203494 697945026 /nfs/dbraw/zinc/94/50/26/697945026.db2.gz CCNRYPMGQXXPCJ-UHFFFAOYSA-N 0 0 185.227 0.236 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](O)C(C)C 388206055 697945225 /nfs/dbraw/zinc/94/52/25/697945225.db2.gz DGVZZWPUHWQKEM-DTWKUNHWSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCCCNC(=O)NCCCO 388216441 697945268 /nfs/dbraw/zinc/94/52/68/697945268.db2.gz GNLCDIXOWROJMG-UHFFFAOYSA-N 0 0 184.239 0.081 20 30 ACEDRN C=C(CO)C(=O)NCc1ccc[nH]1 388210074 697945542 /nfs/dbraw/zinc/94/55/42/697945542.db2.gz FWHDOKLVGLDMER-UHFFFAOYSA-N 0 0 180.207 0.179 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](O)C(C)C 388206056 697945575 /nfs/dbraw/zinc/94/55/75/697945575.db2.gz DGVZZWPUHWQKEM-RKDXNWHRSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CCCOC(=O)c1ncccn1 388229502 697945802 /nfs/dbraw/zinc/94/58/02/697945802.db2.gz LRZLMRNKUSMSFD-UHFFFAOYSA-N 0 0 176.175 0.657 20 30 ACEDRN N#CCCNC(=O)COCC1CC1 388227752 697945782 /nfs/dbraw/zinc/94/57/82/697945782.db2.gz LAUKHANIQFUZAC-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C#C[C@H](CC)NC(=O)CSCC#N 388228361 697945935 /nfs/dbraw/zinc/94/59/35/697945935.db2.gz LEZUVMUBGGSJRE-MRVPVSSYSA-N 0 0 196.275 0.771 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CSCC#N 388228366 697945995 /nfs/dbraw/zinc/94/59/95/697945995.db2.gz LEZUVMUBGGSJRE-QMMMGPOBSA-N 0 0 196.275 0.771 20 30 ACEDRN C#CCCCn1cc(CCO)cn1 388231029 697946304 /nfs/dbraw/zinc/94/63/04/697946304.db2.gz MJLUUIZPSPKULP-UHFFFAOYSA-N 0 0 178.235 0.831 20 30 ACEDRN C#CCOCCNC(=O)N(C)CC 388239640 697946311 /nfs/dbraw/zinc/94/63/11/697946311.db2.gz QERMZCBZLDWYIN-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN CCON(C)C(=O)NCCCC#N 388235599 697946372 /nfs/dbraw/zinc/94/63/72/697946372.db2.gz OJWQGNIZWZBSBF-UHFFFAOYSA-N 0 0 185.227 0.883 20 30 ACEDRN CCn1ncn(N=CC(C)C)c1=O 388232055 697946401 /nfs/dbraw/zinc/94/64/01/697946401.db2.gz MVYSIZONTSGCAF-UHFFFAOYSA-N 0 0 182.227 0.555 20 30 ACEDRN C=C[C@H](CO)NC(=O)C=C1CCC1 388236034 697946410 /nfs/dbraw/zinc/94/64/10/697946410.db2.gz ONBIGQDKDMXVTB-SECBINFHSA-N 0 0 181.235 0.760 20 30 ACEDRN C#CCOCCC(=O)OCCCF 388237465 697946420 /nfs/dbraw/zinc/94/64/20/697946420.db2.gz PFWJQVHOCJQLIA-UHFFFAOYSA-N 0 0 188.198 0.929 20 30 ACEDRN C=C(C)COC(=O)[C@H](C)NC(C)=O 388232805 697946452 /nfs/dbraw/zinc/94/64/52/697946452.db2.gz NDNAZQIVDAWHBA-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN CCONC(=O)NCCCCC#N 388235209 697946467 /nfs/dbraw/zinc/94/64/67/697946467.db2.gz OGGKXGLKCKNHIR-UHFFFAOYSA-N 0 0 185.227 0.931 20 30 ACEDRN C#CCCOC(=O)c1cncnc1 388241763 697946769 /nfs/dbraw/zinc/94/67/69/697946769.db2.gz RCGDNZWROYXVEX-UHFFFAOYSA-N 0 0 176.175 0.657 20 30 ACEDRN N#CCOC(=O)CCOCC(F)F 388241471 697946824 /nfs/dbraw/zinc/94/68/24/697946824.db2.gz QXKMGFFMSSIURA-UHFFFAOYSA-N 0 0 193.149 0.725 20 30 ACEDRN C#CCN(CC#N)C[C@H](O)C(C)C 388242564 697946867 /nfs/dbraw/zinc/94/68/67/697946867.db2.gz RIHLGBSTLLHPFP-JTQLQIEISA-N 0 0 180.251 0.462 20 30 ACEDRN C#CCN(CC#N)C[C@@H](O)C(C)C 388242565 697946869 /nfs/dbraw/zinc/94/68/69/697946869.db2.gz RIHLGBSTLLHPFP-SNVBAGLBSA-N 0 0 180.251 0.462 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCCC#N 388241314 697946897 /nfs/dbraw/zinc/94/68/97/697946897.db2.gz QTKMFZCRGNFOON-MRVPVSSYSA-N 0 0 183.207 0.770 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](C)C(=O)CC 388247039 697947267 /nfs/dbraw/zinc/94/72/67/697947267.db2.gz UCLZUPDLWSVSFL-POYBYMJQSA-N 0 0 186.207 0.444 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](C)C(=O)CC 388247038 697947290 /nfs/dbraw/zinc/94/72/90/697947290.db2.gz UCLZUPDLWSVSFL-HTRCEHHLSA-N 0 0 186.207 0.444 20 30 ACEDRN C#CCCN[C@](C)(CC)C(=O)OC 388251555 697947318 /nfs/dbraw/zinc/94/73/18/697947318.db2.gz WYTCRCYYJKXFIM-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN Cn1nncc1C=NOC1CCC1 388252535 697947332 /nfs/dbraw/zinc/94/73/32/697947332.db2.gz XQTPSHXDQLOWEI-UHFFFAOYSA-N 0 0 180.211 0.718 20 30 ACEDRN C#CCOC(=O)Cc1cc(C)n[nH]1 388250096 697947353 /nfs/dbraw/zinc/94/73/53/697947353.db2.gz WCICGFAURHOVNK-UHFFFAOYSA-N 0 0 178.191 0.437 20 30 ACEDRN C#CCCN[C@@](C)(CC)C(=O)OC 388251542 697947387 /nfs/dbraw/zinc/94/73/87/697947387.db2.gz WYTCRCYYJKXFIM-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](C)C(=O)CC 388247041 697947403 /nfs/dbraw/zinc/94/74/03/697947403.db2.gz UCLZUPDLWSVSFL-XPUUQOCRSA-N 0 0 186.207 0.444 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](C)C(=O)CC 388247040 697947421 /nfs/dbraw/zinc/94/74/21/697947421.db2.gz UCLZUPDLWSVSFL-SVRRBLITSA-N 0 0 186.207 0.444 20 30 ACEDRN C#CCNC(=O)NCCC(F)(F)F 388355809 697954404 /nfs/dbraw/zinc/95/44/04/697954404.db2.gz QNAJFOCEJDXZOM-UHFFFAOYSA-N 0 0 194.156 0.871 20 30 ACEDRN C=C(CO)C(=O)NCC1CCCC1 388254533 697947809 /nfs/dbraw/zinc/94/78/09/697947809.db2.gz YSNIFBOQWMAEFZ-UHFFFAOYSA-N 0 0 183.251 0.841 20 30 ACEDRN C#CCCCNC(=O)c1cnsn1 388262736 697948209 /nfs/dbraw/zinc/94/82/09/697948209.db2.gz BUNBJHSTKOXHQI-UHFFFAOYSA-N 0 0 195.247 0.681 20 30 ACEDRN C#CCOCCNC(=O)N1CCC1 388264005 697948294 /nfs/dbraw/zinc/94/82/94/697948294.db2.gz BHNDSEIATPSEDV-UHFFFAOYSA-N 0 0 182.223 0.052 20 30 ACEDRN C#CCCCNC(=O)CSCC#N 388263944 697948532 /nfs/dbraw/zinc/94/85/32/697948532.db2.gz DVIZCNCTAMPFSI-UHFFFAOYSA-N 0 0 196.275 0.773 20 30 ACEDRN C#CCOCCOC(=O)C1CCC1 388267542 697948771 /nfs/dbraw/zinc/94/87/71/697948771.db2.gz FWMXUYRNZBRUBQ-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCC(C)=O 388269903 697948880 /nfs/dbraw/zinc/94/88/80/697948880.db2.gz FLLCWIAYCQVTIB-MRVPVSSYSA-N 0 0 186.207 0.446 20 30 ACEDRN C=C[C@H](O)C(=O)OCCCC(C)=O 388269906 697949060 /nfs/dbraw/zinc/94/90/60/697949060.db2.gz FLLCWIAYCQVTIB-QMMMGPOBSA-N 0 0 186.207 0.446 20 30 ACEDRN C#CCCOC(=O)C[C@@H]1CCOC1 388275326 697949221 /nfs/dbraw/zinc/94/92/21/697949221.db2.gz IVSCKOLFVVLCAB-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN NC(=O)CON=C[C@@H]1CC=CCC1 388272365 697949223 /nfs/dbraw/zinc/94/92/23/697949223.db2.gz GVRDRHJGUMHDML-MRVPVSSYSA-N 0 0 182.223 0.830 20 30 ACEDRN NC(=O)CON=C[C@H]1CC=CCC1 388272366 697949282 /nfs/dbraw/zinc/94/92/82/697949282.db2.gz GVRDRHJGUMHDML-QMMMGPOBSA-N 0 0 182.223 0.830 20 30 ACEDRN C=CCOC(=O)CN(C)C(C)=O 388383734 697956948 /nfs/dbraw/zinc/95/69/48/697956948.db2.gz WQKANSGOQGIATK-UHFFFAOYSA-N 0 0 171.196 0.194 20 30 ACEDRN Cn1cc(C=NOC2CCC2)nn1 388274329 697949385 /nfs/dbraw/zinc/94/93/85/697949385.db2.gz ILCBNOUFLQIJDK-UHFFFAOYSA-N 0 0 180.211 0.718 20 30 ACEDRN C#CCCOC(=O)C[C@H]1CCOC1 388275325 697949412 /nfs/dbraw/zinc/94/94/12/697949412.db2.gz IVSCKOLFVVLCAB-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@@H](C)CO 388281003 697949925 /nfs/dbraw/zinc/94/99/25/697949925.db2.gz MINXQDVYOWCJPU-JGVFFNPUSA-N 0 0 184.239 0.078 20 30 ACEDRN C=CCOC(=O)CN(C)C(=O)OC 388279621 697949989 /nfs/dbraw/zinc/94/99/89/697949989.db2.gz LFNFBAGVHOGENR-UHFFFAOYSA-N 0 0 187.195 0.414 20 30 ACEDRN C#CCCOC(=O)c1n[nH]nc1C 388279827 697950043 /nfs/dbraw/zinc/95/00/43/697950043.db2.gz LODPBTRFRYVZOR-UHFFFAOYSA-N 0 0 179.179 0.293 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@@H](C)CO 388281009 697950137 /nfs/dbraw/zinc/95/01/37/697950137.db2.gz MINXQDVYOWCJPU-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN NC(=O)CON=C1CCCOCC1 388284104 697950472 /nfs/dbraw/zinc/95/04/72/697950472.db2.gz OXMXGOAWUUYJRD-UHFFFAOYSA-N 0 0 186.211 0.045 20 30 ACEDRN C#CCN(C)CC(=O)OCCCC 388285582 697950603 /nfs/dbraw/zinc/95/06/03/697950603.db2.gz QFTVRNQQEVSSTO-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN CCC1(C(=O)N(C)CC#N)COC1 388291106 697950874 /nfs/dbraw/zinc/95/08/74/697950874.db2.gz WBGBNFWMOMYUPE-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CCONC(=O)NCC(C)(C)C#N 388287850 697950893 /nfs/dbraw/zinc/95/08/93/697950893.db2.gz SEUGJVCJXWZKOZ-UHFFFAOYSA-N 0 0 185.227 0.787 20 30 ACEDRN C=CCOC(=O)CCNC(=O)NC 388288180 697950897 /nfs/dbraw/zinc/95/08/97/697950897.db2.gz SPOUWPYVVALNSC-UHFFFAOYSA-N 0 0 186.211 0.035 20 30 ACEDRN C#CCNC(=O)CC[C@@H]1CCOC1 388303962 697951932 /nfs/dbraw/zinc/95/19/32/697951932.db2.gz OSYYWDDYILVRSU-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN C(=NN1CCOCC1)c1ccc[nH]1 388310274 697951942 /nfs/dbraw/zinc/95/19/42/697951942.db2.gz YRGIACZWGHDUSL-UHFFFAOYSA-N 0 0 179.223 0.681 20 30 ACEDRN N#CCC(=O)NCCOC1CCC1 388307508 697951997 /nfs/dbraw/zinc/95/19/97/697951997.db2.gz QELLHSNHARUIBU-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C#CCNC(=O)CC[C@H]1CCOC1 388303969 697952106 /nfs/dbraw/zinc/95/21/06/697952106.db2.gz OSYYWDDYILVRSU-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN Cc1cnn(C)c1C=NNC1CC1 388307891 697952151 /nfs/dbraw/zinc/95/21/51/697952151.db2.gz QHLVZGRRISHODI-UHFFFAOYSA-N 0 0 178.239 0.814 20 30 ACEDRN C#CCOC(=O)C[C@@H]1CCCOC1 388316246 697952403 /nfs/dbraw/zinc/95/24/03/697952403.db2.gz VCKKHXHSVIWBOS-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCOC(=O)C[C@H]1CCCOC1 388316245 697952626 /nfs/dbraw/zinc/95/26/26/697952626.db2.gz VCKKHXHSVIWBOS-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCCCNC(=O)N1CC(F)C1 388330134 697952933 /nfs/dbraw/zinc/95/29/33/697952933.db2.gz DNFDYBDQWOZTDR-UHFFFAOYSA-N 0 0 184.214 0.763 20 30 ACEDRN c1nc(N=NCc2cncs2)n[nH]1 388335244 697953587 /nfs/dbraw/zinc/95/35/87/697953587.db2.gz GZUQCAGJNKPVTI-UHFFFAOYSA-N 0 0 194.223 0.707 20 30 ACEDRN C#CCCCNC(=O)C1=COCC1 388338275 697953600 /nfs/dbraw/zinc/95/36/00/697953600.db2.gz IJXCYNDASKKLGW-UHFFFAOYSA-N 0 0 179.219 0.820 20 30 ACEDRN C=CCCOC(=O)[C@](C)(O)COC 388330536 697953627 /nfs/dbraw/zinc/95/36/27/697953627.db2.gz DVPUCBRYJIQQDH-SECBINFHSA-N 0 0 188.223 0.503 20 30 ACEDRN C=CCCOC(=O)[C@@](C)(O)COC 388330537 697953683 /nfs/dbraw/zinc/95/36/83/697953683.db2.gz DVPUCBRYJIQQDH-VIFPVBQESA-N 0 0 188.223 0.503 20 30 ACEDRN C#CC(=O)NC[C@H](OC)C(C)(C)C 388351320 697954179 /nfs/dbraw/zinc/95/41/79/697954179.db2.gz OPRWWUBOZLEPSY-QMMMGPOBSA-N 0 0 183.251 0.797 20 30 ACEDRN CCCCC=NN1CC(=O)NC1=O 388357894 697954214 /nfs/dbraw/zinc/95/42/14/697954214.db2.gz KQPYEMUFTSLKIS-UHFFFAOYSA-N 0 0 183.211 0.714 20 30 ACEDRN C#CC(=O)NC[C@@H](OC)C(C)(C)C 388351319 697954351 /nfs/dbraw/zinc/95/43/51/697954351.db2.gz OPRWWUBOZLEPSY-MRVPVSSYSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCNC(=S)N(CC#C)C1CC1 388349435 697954436 /nfs/dbraw/zinc/95/44/36/697954436.db2.gz NVHGUTVRBCBDHV-UHFFFAOYSA-N 0 0 192.287 0.592 20 30 ACEDRN CCOCC(C)=NN1CCOCC1 388358713 697954481 /nfs/dbraw/zinc/95/44/81/697954481.db2.gz RTXUMVJQBSRMJV-UHFFFAOYSA-N 0 0 186.255 0.731 20 30 ACEDRN CC#CCCON=C(N)[C@@H](C)OC 388361189 697954688 /nfs/dbraw/zinc/95/46/88/697954688.db2.gz STESYBHIQBUUTO-MRVPVSSYSA-N 0 0 184.239 0.933 20 30 ACEDRN Cn1ccc(CC(=O)OCC#N)n1 388360282 697954844 /nfs/dbraw/zinc/95/48/44/697954844.db2.gz SJBWWEQRVJNVBA-UHFFFAOYSA-N 0 0 179.179 0.029 20 30 ACEDRN CC#CCCON=C(N)[C@H](C)OC 388361190 697954889 /nfs/dbraw/zinc/95/48/89/697954889.db2.gz STESYBHIQBUUTO-QMMMGPOBSA-N 0 0 184.239 0.933 20 30 ACEDRN C=CCOC(=O)c1cc[n+]([O-])cc1 388363676 697954910 /nfs/dbraw/zinc/95/49/10/697954910.db2.gz UORTVAYKCPZBFN-UHFFFAOYSA-N 0 0 179.175 0.663 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCOCC 388370826 697955224 /nfs/dbraw/zinc/95/52/24/697955224.db2.gz XEPFBFYTHIAYEF-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN Cc1ncc(C=NOCC(N)=O)s1 388369429 697955570 /nfs/dbraw/zinc/95/55/70/697955570.db2.gz WPRJWXDMHFMVPT-UHFFFAOYSA-N 0 0 199.235 0.287 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCOCC 388370825 697955576 /nfs/dbraw/zinc/95/55/76/697955576.db2.gz XEPFBFYTHIAYEF-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)COCC 388379696 697955707 /nfs/dbraw/zinc/95/57/07/697955707.db2.gz KKQCEKGBYZRQFO-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)COCC 388379697 697956026 /nfs/dbraw/zinc/95/60/26/697956026.db2.gz KKQCEKGBYZRQFO-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCOCCNC(=O)/C=C/C 388379000 697956065 /nfs/dbraw/zinc/95/60/65/697956065.db2.gz IKGOPAUDWXWGEH-HWKANZROSA-N 0 0 167.208 0.329 20 30 ACEDRN C#CCOCCNC(=O)/C=C\C 388379001 697956200 /nfs/dbraw/zinc/95/62/00/697956200.db2.gz IKGOPAUDWXWGEH-HYXAFXHYSA-N 0 0 167.208 0.329 20 30 ACEDRN C=CCCC(=O)NOCCOC 388381028 697956324 /nfs/dbraw/zinc/95/63/24/697956324.db2.gz OVSFUIMYXCPJCG-UHFFFAOYSA-N 0 0 173.212 0.647 20 30 ACEDRN C#CCCn1nnnc1CCC 388380536 697956355 /nfs/dbraw/zinc/95/63/55/697956355.db2.gz NDCRACVCJDNIAF-UHFFFAOYSA-N 0 0 164.212 0.649 20 30 ACEDRN CC(CC1CC1)=NOCC(N)=O 388380875 697956392 /nfs/dbraw/zinc/95/63/92/697956392.db2.gz NWWUCNXBKRPYBF-UHFFFAOYSA-N 0 0 170.212 0.664 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)OC 388382253 697956449 /nfs/dbraw/zinc/95/64/49/697956449.db2.gz RVAIBKTVUFWSLA-MRVPVSSYSA-N 0 0 173.212 0.333 20 30 ACEDRN N#CCCCNC(=S)NC1CC1 388382333 697956569 /nfs/dbraw/zinc/95/65/69/697956569.db2.gz SBMAJAIZHXXFNJ-UHFFFAOYSA-N 0 0 183.280 0.917 20 30 ACEDRN CC(C)(C)C=NN1CC(=O)NC1=O 388381663 697956596 /nfs/dbraw/zinc/95/65/96/697956596.db2.gz QSMHLOUQKMOPCQ-UHFFFAOYSA-N 0 0 183.211 0.570 20 30 ACEDRN C#CCN(CCC#N)CCC#N 388381026 697956638 /nfs/dbraw/zinc/95/66/38/697956638.db2.gz OVCHNMBCAUMNAD-UHFFFAOYSA-N 0 0 161.208 0.749 20 30 ACEDRN C=CCCOC(=O)c1cn[nH]n1 388380294 697956659 /nfs/dbraw/zinc/95/66/59/697956659.db2.gz MMSHTUFBBQHXQN-UHFFFAOYSA-N 0 0 167.168 0.538 20 30 ACEDRN C#CC(=O)N(C)CC(C)(C)OC 388381004 697956685 /nfs/dbraw/zinc/95/66/85/697956685.db2.gz OQIYUUBYBHLYME-UHFFFAOYSA-N 0 0 169.224 0.503 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)OC 388382276 697956699 /nfs/dbraw/zinc/95/66/99/697956699.db2.gz RVAIBKTVUFWSLA-QMMMGPOBSA-N 0 0 173.212 0.333 20 30 ACEDRN COCCCC(=O)O[C@H](C)C#N 388383051 697956890 /nfs/dbraw/zinc/95/68/90/697956890.db2.gz UMZGTBGUYDQUNF-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CCOC(=O)C1(OC)CCC1 388384129 697956910 /nfs/dbraw/zinc/95/69/10/697956910.db2.gz XXSPJMJTTHFORK-UHFFFAOYSA-N 0 0 168.192 0.732 20 30 ACEDRN COCCCC(=O)O[C@@H](C)C#N 388383054 697956943 /nfs/dbraw/zinc/95/69/43/697956943.db2.gz UMZGTBGUYDQUNF-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CCN(C)C(=O)C[C@H](C)OC 388384758 697957020 /nfs/dbraw/zinc/95/70/20/697957020.db2.gz ZMZQDKHMIMNUSX-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCN(C)C(=O)C[C@@H](C)OC 388384757 697957136 /nfs/dbraw/zinc/95/71/36/697957136.db2.gz ZMZQDKHMIMNUSX-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C=CCCSc1nnc(C)n1N 388388643 697957366 /nfs/dbraw/zinc/95/73/66/697957366.db2.gz AHQYEEWBHSNCMI-UHFFFAOYSA-N 0 0 184.268 0.969 20 30 ACEDRN C#CCNC(=S)N(C)CCC#N 388388851 697957414 /nfs/dbraw/zinc/95/74/14/697957414.db2.gz AKFBIQZNKLCACO-UHFFFAOYSA-N 0 0 181.264 0.340 20 30 ACEDRN C=C(Cl)CNC(=O)NCCC#N 388390606 697957875 /nfs/dbraw/zinc/95/78/75/697957875.db2.gz BSSHLYCCXZFBTD-UHFFFAOYSA-N 0 0 187.630 0.952 20 30 ACEDRN C=C(CO)C(=O)NCC(F)(F)F 388390315 697957954 /nfs/dbraw/zinc/95/79/54/697957954.db2.gz BJYINWGYYXRLLS-UHFFFAOYSA-N 0 0 183.129 0.213 20 30 ACEDRN C=CCN(CCC#N)C(=S)NC 388391180 697957961 /nfs/dbraw/zinc/95/79/61/697957961.db2.gz BYVYNFBDDKRGMX-UHFFFAOYSA-N 0 0 183.280 0.892 20 30 ACEDRN CCCOCC(=O)O[C@H](C)C#N 388411401 697962584 /nfs/dbraw/zinc/96/25/84/697962584.db2.gz XZRDDFQEUGODBA-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN C#CCSc1n[nH]c(COC)n1 388392421 697958353 /nfs/dbraw/zinc/95/83/53/697958353.db2.gz CZLAPWGROIVSNI-UHFFFAOYSA-N 0 0 183.236 0.676 20 30 ACEDRN C#C[C@H](C)NC(=O)CSCC#N 388391297 697958370 /nfs/dbraw/zinc/95/83/70/697958370.db2.gz CFHRTVPBXIPSHC-ZETCQYMHSA-N 0 0 182.248 0.381 20 30 ACEDRN C#C[C@@H](C)NC(=O)CSCC#N 388391296 697958382 /nfs/dbraw/zinc/95/83/82/697958382.db2.gz CFHRTVPBXIPSHC-SSDOTTSWSA-N 0 0 182.248 0.381 20 30 ACEDRN C=CCCON1C(=O)CNC1=O 388412171 697962556 /nfs/dbraw/zinc/96/25/56/697962556.db2.gz YNEJQAGXDBPSOM-UHFFFAOYSA-N 0 0 170.168 0.046 20 30 ACEDRN C#CCNC(=S)N(CC)CC#C 388392389 697958640 /nfs/dbraw/zinc/95/86/40/697958640.db2.gz CZTRENWQVYVTIK-UHFFFAOYSA-N 0 0 180.276 0.449 20 30 ACEDRN CCOCC(=O)OCCCC#N 388393103 697958934 /nfs/dbraw/zinc/95/89/34/697958934.db2.gz DRRDGROUVSRJBC-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN C#CCCOC(=O)C(C)(C)CO 388396799 697959379 /nfs/dbraw/zinc/95/93/79/697959379.db2.gz JEJKRZFSVCUKEY-UHFFFAOYSA-N 0 0 170.208 0.571 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)OCC 388396522 697959406 /nfs/dbraw/zinc/95/94/06/697959406.db2.gz ITULUIUGQBJGPP-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)OCC 388396523 697959652 /nfs/dbraw/zinc/95/96/52/697959652.db2.gz ITULUIUGQBJGPP-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)CO 388394768 697959706 /nfs/dbraw/zinc/95/97/06/697959706.db2.gz GUPGFOASBJVHJE-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCCCNC(=O)NOCC 388395652 697959744 /nfs/dbraw/zinc/95/97/44/697959744.db2.gz HTJVNXQAQBHSPJ-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN CC#CC(=O)NCCOC(C)C 388398049 697960003 /nfs/dbraw/zinc/96/00/03/697960003.db2.gz KNRNRFJQPLMAKP-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=CCNN=C(C)CS(C)(=O)=O 388397392 697960061 /nfs/dbraw/zinc/96/00/61/697960061.db2.gz JXKVVTYRXOXFPU-UHFFFAOYSA-N 0 0 190.268 0.183 20 30 ACEDRN CC#CCOC(=O)[C@H](O)C1CC1 388398242 697960156 /nfs/dbraw/zinc/96/01/56/697960156.db2.gz KVKQXISAKZXBLT-MRVPVSSYSA-N 0 0 168.192 0.324 20 30 ACEDRN C#CCCCC(=O)N(C)CCO 388398619 697960184 /nfs/dbraw/zinc/96/01/84/697960184.db2.gz LFRJXLYAMLVHOQ-UHFFFAOYSA-N 0 0 169.224 0.241 20 30 ACEDRN CC#CCOC(=O)[C@@H](O)C1CC1 388398243 697960253 /nfs/dbraw/zinc/96/02/53/697960253.db2.gz KVKQXISAKZXBLT-QMMMGPOBSA-N 0 0 168.192 0.324 20 30 ACEDRN C#CCOC(=O)CC1(CO)CC1 388397636 697960256 /nfs/dbraw/zinc/96/02/56/697960256.db2.gz KCNZQUOUHLVZPZ-UHFFFAOYSA-N 0 0 168.192 0.325 20 30 ACEDRN COC/C=C\C(=O)O[C@H](C)C#N 388399534 697960442 /nfs/dbraw/zinc/96/04/42/697960442.db2.gz MCBPCYQWANZRIM-KFOINNEUSA-N 0 0 169.180 0.644 20 30 ACEDRN CON=CC(=O)NCC(C)(C)C 388400573 697960532 /nfs/dbraw/zinc/96/05/32/697960532.db2.gz NKXPDIALCIBWRK-UHFFFAOYSA-N 0 0 172.228 0.781 20 30 ACEDRN COC/C=C/C(=O)O[C@H](C)C#N 388399535 697960569 /nfs/dbraw/zinc/96/05/69/697960569.db2.gz MCBPCYQWANZRIM-KGGZQZJCSA-N 0 0 169.180 0.644 20 30 ACEDRN COC/C=C\C(=O)O[C@@H](C)C#N 388399533 697960609 /nfs/dbraw/zinc/96/06/09/697960609.db2.gz MCBPCYQWANZRIM-AVALRIAPSA-N 0 0 169.180 0.644 20 30 ACEDRN COC/C=C/C(=O)O[C@@H](C)C#N 388399536 697960802 /nfs/dbraw/zinc/96/08/02/697960802.db2.gz MCBPCYQWANZRIM-SDLBARTOSA-N 0 0 169.180 0.644 20 30 ACEDRN CC#CCCOC(=O)[C@H](C)OC 388402701 697961054 /nfs/dbraw/zinc/96/10/54/697961054.db2.gz PJASNFZIBYYTRT-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN CCC[C@H](C)NC(=O)C=NOC 388401735 697961154 /nfs/dbraw/zinc/96/11/54/697961154.db2.gz OPVMVVXVDLKKAA-ZETCQYMHSA-N 0 0 172.228 0.923 20 30 ACEDRN CCC[C@@H](C)NC(=O)C=NOC 388401734 697961158 /nfs/dbraw/zinc/96/11/58/697961158.db2.gz OPVMVVXVDLKKAA-SSDOTTSWSA-N 0 0 172.228 0.923 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](CC)CO 388403439 697961201 /nfs/dbraw/zinc/96/12/01/697961201.db2.gz PYRRLHOGNYDWQU-QMMMGPOBSA-N 0 0 169.224 0.097 20 30 ACEDRN C=CCN(CCOC)C(=S)NC 388402322 697961212 /nfs/dbraw/zinc/96/12/12/697961212.db2.gz PCFMNUQNEDWMDV-UHFFFAOYSA-N 0 0 188.296 0.625 20 30 ACEDRN C#CCN(C)C(=O)[C@H](CC)CO 388403431 697961221 /nfs/dbraw/zinc/96/12/21/697961221.db2.gz PYRRLHOGNYDWQU-MRVPVSSYSA-N 0 0 169.224 0.097 20 30 ACEDRN C=CCOC(=O)CS(=O)(=O)CC 388403040 697961233 /nfs/dbraw/zinc/96/12/33/697961233.db2.gz PQRVPHDKEFKMKS-UHFFFAOYSA-N 0 0 192.236 0.150 20 30 ACEDRN C=CCCS(=O)(=O)NCCC#N 388404215 697961587 /nfs/dbraw/zinc/96/15/87/697961587.db2.gz QWQIJTNUCHUZOZ-UHFFFAOYSA-N 0 0 188.252 0.396 20 30 ACEDRN C#CC(=O)NCCOCC(F)F 388404314 697961738 /nfs/dbraw/zinc/96/17/38/697961738.db2.gz QYAXJXDPBKPUQW-UHFFFAOYSA-N 0 0 177.150 0.018 20 30 ACEDRN CNC(=S)NN=C(C)[C@H](C)OC 388409586 697962097 /nfs/dbraw/zinc/96/20/97/697962097.db2.gz WPNRFNPSATYHBX-LURJTMIESA-N 0 0 189.284 0.491 20 30 ACEDRN CNC(=S)NN=C(C)[C@@H](C)OC 388409587 697962140 /nfs/dbraw/zinc/96/21/40/697962140.db2.gz WPNRFNPSATYHBX-ZCFIWIBFSA-N 0 0 189.284 0.491 20 30 ACEDRN Cn1cncc1C=NNC1CC1 388410762 697962539 /nfs/dbraw/zinc/96/25/39/697962539.db2.gz XMIRZUPDSPKSPD-UHFFFAOYSA-N 0 0 164.212 0.506 20 30 ACEDRN CSC1(C=NOCC(N)=O)CC1 388411708 697962571 /nfs/dbraw/zinc/96/25/71/697962571.db2.gz YJIGOYXTNWSDIO-UHFFFAOYSA-N 0 0 188.252 0.370 20 30 ACEDRN C#CCN(C)C(=O)CSCC#N 388411517 697962576 /nfs/dbraw/zinc/96/25/76/697962576.db2.gz YDHSVSGYDPWWMB-UHFFFAOYSA-N 0 0 182.248 0.335 20 30 ACEDRN CCCOCC(=O)O[C@@H](C)C#N 388411402 697962579 /nfs/dbraw/zinc/96/25/79/697962579.db2.gz XZRDDFQEUGODBA-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN COCCCCC(=O)OCC#N 388410772 697962596 /nfs/dbraw/zinc/96/25/96/697962596.db2.gz XNSHWBHVZUIDRQ-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(C)(C)F 388418619 697963564 /nfs/dbraw/zinc/96/35/64/697963564.db2.gz GJHIGJILCRKSLQ-ZCFIWIBFSA-N 0 0 175.203 0.398 20 30 ACEDRN OCCCNN=Cc1ccco1 388418267 697963618 /nfs/dbraw/zinc/96/36/18/697963618.db2.gz GFGALDXRVZRCIN-UHFFFAOYSA-N 0 0 168.196 0.586 20 30 ACEDRN CC#CCNC(=O)C[C@@H](C)OC 388422047 697963865 /nfs/dbraw/zinc/96/38/65/697963865.db2.gz IIGBFWXZGLHNAU-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCONC(=O)CCC1CC1 388422618 697963871 /nfs/dbraw/zinc/96/38/71/697963871.db2.gz IMXNTWJFLIHVRU-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN CC#CCNC(=O)C[C@H](C)OC 388422048 697964189 /nfs/dbraw/zinc/96/41/89/697964189.db2.gz IIGBFWXZGLHNAU-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CO[C@H](C)C(C)=Nn1cnnc1 388428442 697964486 /nfs/dbraw/zinc/96/44/86/697964486.db2.gz LQIHZCLTNYMJHA-SSDOTTSWSA-N 0 0 168.200 0.537 20 30 ACEDRN C=CCN(C)C(=S)NCCOC 388426530 697964518 /nfs/dbraw/zinc/96/45/18/697964518.db2.gz KTXWAMSGGVRWRE-UHFFFAOYSA-N 0 0 188.296 0.625 20 30 ACEDRN C=CCOC(=O)c1ccnn1C 388425970 697964531 /nfs/dbraw/zinc/96/45/31/697964531.db2.gz KHZPPBAFCQSXHZ-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN CO[C@@H](C)C(C)=Nn1cnnc1 388428443 697964614 /nfs/dbraw/zinc/96/46/14/697964614.db2.gz LQIHZCLTNYMJHA-ZETCQYMHSA-N 0 0 168.200 0.537 20 30 ACEDRN C=CCN(C(=O)[C@@H](C)O)C(C)C 388428834 697964652 /nfs/dbraw/zinc/96/46/52/697964652.db2.gz LVTYSBKBUIFJQB-MRVPVSSYSA-N 0 0 171.240 0.790 20 30 ACEDRN COCC1(C(=O)OCC#N)CC1 388427832 697964679 /nfs/dbraw/zinc/96/46/79/697964679.db2.gz LLIKBFODPDZSRQ-UHFFFAOYSA-N 0 0 169.180 0.480 20 30 ACEDRN C=CCOCC(=O)OCCCO 388433245 697964892 /nfs/dbraw/zinc/96/48/92/697964892.db2.gz OKSIPBJODUNRQI-UHFFFAOYSA-N 0 0 174.196 0.115 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H](C)O 388429854 697964911 /nfs/dbraw/zinc/96/49/11/697964911.db2.gz MTOHMLHSDPNJKI-YUMQZZPRSA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H](C)O 388429853 697964935 /nfs/dbraw/zinc/96/49/35/697964935.db2.gz MTOHMLHSDPNJKI-JGVFFNPUSA-N 0 0 169.224 0.285 20 30 ACEDRN CC#CC(=O)N(C)C[C@H](C)OC 388433833 697964984 /nfs/dbraw/zinc/96/49/84/697964984.db2.gz OUXNYGQQHXYHGR-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCONC(=O)[C@H](C)CSC 388433410 697964999 /nfs/dbraw/zinc/96/49/99/697964999.db2.gz ONGGRVZGDLEKPD-SSDOTTSWSA-N 0 0 187.264 0.667 20 30 ACEDRN CC#CC(=O)N(C)C[C@@H](C)OC 388433831 697965064 /nfs/dbraw/zinc/96/50/64/697965064.db2.gz OUXNYGQQHXYHGR-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#C[C@@H](C)NC(=O)OCCOC 388433246 697965071 /nfs/dbraw/zinc/96/50/71/697965071.db2.gz OKXINYCVNGKDSO-SSDOTTSWSA-N 0 0 171.196 0.381 20 30 ACEDRN C#CC(=O)NCCCCCOC 388432546 697965089 /nfs/dbraw/zinc/96/50/89/697965089.db2.gz ODDDRWYKVITDSK-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#C[C@H](C)NC(=O)OCCOC 388433247 697965094 /nfs/dbraw/zinc/96/50/94/697965094.db2.gz OKXINYCVNGKDSO-ZETCQYMHSA-N 0 0 171.196 0.381 20 30 ACEDRN C#CCONC(=O)[C@@H](C)CSC 388433418 697965106 /nfs/dbraw/zinc/96/51/06/697965106.db2.gz ONGGRVZGDLEKPD-ZETCQYMHSA-N 0 0 187.264 0.667 20 30 ACEDRN C#CC(=O)NOCCOC(C)C 388435183 697965449 /nfs/dbraw/zinc/96/54/49/697965449.db2.gz POTAHBDNJCGJEG-UHFFFAOYSA-N 0 0 171.196 0.092 20 30 ACEDRN C#CCCCNC(=O)NCC=C 388439659 697965455 /nfs/dbraw/zinc/96/54/55/697965455.db2.gz RPDDJXNXRQVWKZ-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN C[C@H]1CSCC1=NOCC(N)=O 388437485 697965534 /nfs/dbraw/zinc/96/55/34/697965534.db2.gz QPAQXENBEYBJFF-YFKPBYRVSA-N 0 0 188.252 0.227 20 30 ACEDRN CCOCCON=C(C)CCO 388436606 697965559 /nfs/dbraw/zinc/96/55/59/697965559.db2.gz QIJHLOJQSKAWEE-UHFFFAOYSA-N 0 0 175.228 0.798 20 30 ACEDRN C[C@@H]1CSCC1=NOCC(N)=O 388437481 697965595 /nfs/dbraw/zinc/96/55/95/697965595.db2.gz QPAQXENBEYBJFF-RXMQYKEDSA-N 0 0 188.252 0.227 20 30 ACEDRN COCc1cc(C=NOC)no1 388435706 697965687 /nfs/dbraw/zinc/96/56/87/697965687.db2.gz PTOGJPPIMMXENE-UHFFFAOYSA-N 0 0 170.168 0.801 20 30 ACEDRN CC#CCCNC(=O)NOCC 388449958 697966115 /nfs/dbraw/zinc/96/61/15/697966115.db2.gz XSJJWPKDQZNOLI-UHFFFAOYSA-N 0 0 170.212 0.651 20 30 ACEDRN CC#CCN(CC)CC(=O)NC 388448233 697966221 /nfs/dbraw/zinc/96/62/21/697966221.db2.gz WNQZTNTVWRMNSH-UHFFFAOYSA-N 0 0 168.240 0.078 20 30 ACEDRN C=CCOCC(=O)OCC#CC 388449492 697966327 /nfs/dbraw/zinc/96/63/27/697966327.db2.gz XNKKIJQFDQWGNE-UHFFFAOYSA-N 0 0 168.192 0.756 20 30 ACEDRN C#CCCOC(=O)COCCC 388451132 697966354 /nfs/dbraw/zinc/96/63/54/697966354.db2.gz YOEMFNNIYLUULN-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C#CCON=Cc1cn(C)cn1 388450553 697966413 /nfs/dbraw/zinc/96/64/13/697966413.db2.gz YDKPDLVLKSRDBV-UHFFFAOYSA-N 0 0 163.180 0.404 20 30 ACEDRN CCCNN=C(C)CS(C)(=O)=O 388456662 697966666 /nfs/dbraw/zinc/96/66/66/697966666.db2.gz BYICOTKVMBSXNF-UHFFFAOYSA-N 0 0 192.284 0.407 20 30 ACEDRN C=CCOCC(=O)OCCOC 388453172 697966911 /nfs/dbraw/zinc/96/69/11/697966911.db2.gz ZDVWIEJOIXKBNJ-UHFFFAOYSA-N 0 0 174.196 0.379 20 30 ACEDRN CCOCCCC(=O)OCC#N 388454399 697966939 /nfs/dbraw/zinc/96/69/39/697966939.db2.gz ZJPDPAWMCVPTPL-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccco1 388465395 697967169 /nfs/dbraw/zinc/96/71/69/697967169.db2.gz IVBMDTMLUJNLAZ-ZETCQYMHSA-N 0 0 168.196 0.584 20 30 ACEDRN C[C@H](CO)NN=Cc1ccco1 388465391 697967245 /nfs/dbraw/zinc/96/72/45/697967245.db2.gz IVBMDTMLUJNLAZ-SSDOTTSWSA-N 0 0 168.196 0.584 20 30 ACEDRN COCC(COC)N[C@@H](C)CC#N 388469922 697967658 /nfs/dbraw/zinc/96/76/58/697967658.db2.gz MBPUHHGRTHBJHK-QMMMGPOBSA-N 0 0 186.255 0.540 20 30 ACEDRN COCCON=C1CCO[C@@H]1C 388467579 697967709 /nfs/dbraw/zinc/96/77/09/697967709.db2.gz KJSDJMDTJMOJMA-SSDOTTSWSA-N 0 0 173.212 0.814 20 30 ACEDRN COCC(COC)N[C@H](C)CC#N 388469921 697967747 /nfs/dbraw/zinc/96/77/47/697967747.db2.gz MBPUHHGRTHBJHK-MRVPVSSYSA-N 0 0 186.255 0.540 20 30 ACEDRN COCCON=C1CCO[C@H]1C 388467580 697967795 /nfs/dbraw/zinc/96/77/95/697967795.db2.gz KJSDJMDTJMOJMA-ZETCQYMHSA-N 0 0 173.212 0.814 20 30 ACEDRN C#CCNC(=O)NCCC(C)C 388468004 697967928 /nfs/dbraw/zinc/96/79/28/697967928.db2.gz KRSPDQIXQYDRCZ-UHFFFAOYSA-N 0 0 168.240 0.965 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](C#N)CC 388498965 697970936 /nfs/dbraw/zinc/97/09/36/697970936.db2.gz LHOUGUVREIPNGA-RQJHMYQMSA-N 0 0 169.180 0.379 20 30 ACEDRN CC(=O)CCCC(=O)OCC#N 388474859 697968132 /nfs/dbraw/zinc/96/81/32/697968132.db2.gz QCNSEPGRRVKKGW-UHFFFAOYSA-N 0 0 169.180 0.812 20 30 ACEDRN C[C@H](C#N)CN(C)CC[N+](=O)[O-] 388478022 697968233 /nfs/dbraw/zinc/96/82/33/697968233.db2.gz SCBKYOJYHAEHQX-SSDOTTSWSA-N 0 0 171.200 0.355 20 30 ACEDRN C#CCNC(=O)CCCC#CC 388477357 697968294 /nfs/dbraw/zinc/96/82/94/697968294.db2.gz RVFKKUKLLPDBRG-UHFFFAOYSA-N 0 0 163.220 0.929 20 30 ACEDRN C[C@@H](C#N)CN(C)CC[N+](=O)[O-] 388478023 697968371 /nfs/dbraw/zinc/96/83/71/697968371.db2.gz SCBKYOJYHAEHQX-ZETCQYMHSA-N 0 0 171.200 0.355 20 30 ACEDRN C=C(CO)C(=O)NCCC(C)C 388478154 697968453 /nfs/dbraw/zinc/96/84/53/697968453.db2.gz SGOYHIMTGIRDQL-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN N#CCOC(=O)C1(CCO)CC1 388478194 697968482 /nfs/dbraw/zinc/96/84/82/697968482.db2.gz SHSZHMURINZJBE-UHFFFAOYSA-N 0 0 169.180 0.216 20 30 ACEDRN C#CCON=C1C(=O)OC[C@@H]1C 388481687 697968667 /nfs/dbraw/zinc/96/86/67/697968667.db2.gz VHQASVUZGDSMKQ-LURJTMIESA-N 0 0 167.164 0.185 20 30 ACEDRN C=CCOC(=O)CNC(=O)OC 388481608 697968698 /nfs/dbraw/zinc/96/86/98/697968698.db2.gz VDCLUCIQIJUEDM-UHFFFAOYSA-N 0 0 173.168 0.072 20 30 ACEDRN C#CCON=C1C(=O)OC[C@H]1C 388481688 697968716 /nfs/dbraw/zinc/96/87/16/697968716.db2.gz VHQASVUZGDSMKQ-ZCFIWIBFSA-N 0 0 167.164 0.185 20 30 ACEDRN CN(CC#N)CCC(=O)C1CC1 388483084 697968830 /nfs/dbraw/zinc/96/88/30/697968830.db2.gz WOOXNXONLMAXFI-UHFFFAOYSA-N 0 0 166.224 0.811 20 30 ACEDRN C=CCOC(=O)[C@](C)(O)C1CC1 388485222 697969168 /nfs/dbraw/zinc/96/91/68/697969168.db2.gz ZEVHMADQBHTEOV-SECBINFHSA-N 0 0 170.208 0.877 20 30 ACEDRN C=CCOC(=O)[C@@](C)(O)C1CC1 388485223 697969177 /nfs/dbraw/zinc/96/91/77/697969177.db2.gz ZEVHMADQBHTEOV-VIFPVBQESA-N 0 0 170.208 0.877 20 30 ACEDRN C=CCCCNC(=O)C=NOC 388486633 697969402 /nfs/dbraw/zinc/96/94/02/697969402.db2.gz CQVLKTSVLNKZGK-UHFFFAOYSA-N 0 0 170.212 0.701 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NOC 388491580 697969744 /nfs/dbraw/zinc/96/97/44/697969744.db2.gz HLBPVNJEWSDWHH-ZETCQYMHSA-N 0 0 170.212 0.649 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NOC 388491579 697969750 /nfs/dbraw/zinc/96/97/50/697969750.db2.gz HLBPVNJEWSDWHH-SSDOTTSWSA-N 0 0 170.212 0.649 20 30 ACEDRN C#CC(=O)NCC(C)(C)OCC 388496139 697970216 /nfs/dbraw/zinc/97/02/16/697970216.db2.gz JYGWZJNFHARWAP-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H](CC)CO 388495445 697970238 /nfs/dbraw/zinc/97/02/38/697970238.db2.gz JOAHHCMCHQLLOR-SSDOTTSWSA-N 0 0 191.658 0.874 20 30 ACEDRN CCCNN=Cc1cnn(C)c1 388495644 697970312 /nfs/dbraw/zinc/97/03/12/697970312.db2.gz JTPHKWMUCPPWDE-UHFFFAOYSA-N 0 0 166.228 0.754 20 30 ACEDRN C=C(Cl)CNC(=O)[C@@H](CC)CO 388495448 697970501 /nfs/dbraw/zinc/97/05/01/697970501.db2.gz JOAHHCMCHQLLOR-ZETCQYMHSA-N 0 0 191.658 0.874 20 30 ACEDRN CCOCC(C)=Nn1cnnc1 388501895 697970698 /nfs/dbraw/zinc/97/06/98/697970698.db2.gz MLXOWNPWKDBNLN-UHFFFAOYSA-N 0 0 168.200 0.539 20 30 ACEDRN CON=CC(=O)NCCC1CC1 388498191 697970761 /nfs/dbraw/zinc/97/07/61/697970761.db2.gz LAVWXYDEYJNDBL-UHFFFAOYSA-N 0 0 170.212 0.535 20 30 ACEDRN NC(=O)CON=Cc1ccco1 388502343 697970773 /nfs/dbraw/zinc/97/07/73/697970773.db2.gz MRGUYYWNSRHTRV-UHFFFAOYSA-N 0 0 168.152 0.115 20 30 ACEDRN C#CCCn1cc(CCO)cn1 388498156 697970779 /nfs/dbraw/zinc/97/07/79/697970779.db2.gz LAKXGZAUJAPEKL-UHFFFAOYSA-N 0 0 164.208 0.441 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@H](C#N)CC 388498481 697970850 /nfs/dbraw/zinc/97/08/50/697970850.db2.gz LHOUGUVREIPNGA-NKWVEPMBSA-N 0 0 169.180 0.379 20 30 ACEDRN C=CCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 388499248 697970891 /nfs/dbraw/zinc/97/08/91/697970891.db2.gz LKTMQTSQXFWZPM-PHDIDXHHSA-N 0 0 171.152 0.381 20 30 ACEDRN N#CCCNS(=O)(=O)CCCF 388500910 697970910 /nfs/dbraw/zinc/97/09/10/697970910.db2.gz MAPOLOXYTJJYEA-UHFFFAOYSA-N 0 0 194.231 0.179 20 30 ACEDRN CON=CC(=O)N1CCCCO1 388496817 697970927 /nfs/dbraw/zinc/97/09/27/697970927.db2.gz KJSNFTPNHRWTGV-UHFFFAOYSA-N 0 0 172.184 0.173 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@H](C#N)CC 388498477 697970963 /nfs/dbraw/zinc/97/09/63/697970963.db2.gz LHOUGUVREIPNGA-BQBZGAKWSA-N 0 0 169.180 0.379 20 30 ACEDRN C=C[C@@H](O)C(=O)O[C@@H](C#N)CC 388498962 697970974 /nfs/dbraw/zinc/97/09/74/697970974.db2.gz LHOUGUVREIPNGA-RNFRBKRXSA-N 0 0 169.180 0.379 20 30 ACEDRN CC[C@H](C)OCC(=O)OCC#N 388504339 697971231 /nfs/dbraw/zinc/97/12/31/697971231.db2.gz NOBACHBDORQQPJ-ZETCQYMHSA-N 0 0 171.196 0.868 20 30 ACEDRN C[C@@H]1CC(=NNC2CC2)CN1C 388505937 697971299 /nfs/dbraw/zinc/97/12/99/697971299.db2.gz ONWHZNLDDMSGJC-SSDOTTSWSA-N 0 0 167.256 0.818 20 30 ACEDRN C=C[C@H](C)NC(=O)NCCC#N 388506833 697971331 /nfs/dbraw/zinc/97/13/31/697971331.db2.gz PDWZQXOTLNZRFC-ZETCQYMHSA-N 0 0 167.212 0.774 20 30 ACEDRN C[C@H]1CC(=NNC2CC2)CN1C 388505938 697971375 /nfs/dbraw/zinc/97/13/75/697971375.db2.gz ONWHZNLDDMSGJC-ZETCQYMHSA-N 0 0 167.256 0.818 20 30 ACEDRN CC[C@@H](C)OCC(=O)OCC#N 388504337 697971455 /nfs/dbraw/zinc/97/14/55/697971455.db2.gz NOBACHBDORQQPJ-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCCC#N 388506832 697971441 /nfs/dbraw/zinc/97/14/41/697971441.db2.gz PDWZQXOTLNZRFC-SSDOTTSWSA-N 0 0 167.212 0.774 20 30 ACEDRN C=CCNC(=O)COC(=O)CC 388508088 697971767 /nfs/dbraw/zinc/97/17/67/697971767.db2.gz PRUVQYJPJGETTQ-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN C#CCCCOC(=O)[C@@H](O)C=C 388511916 697971770 /nfs/dbraw/zinc/97/17/70/697971770.db2.gz RLGVQWIAPOXCJR-QMMMGPOBSA-N 0 0 168.192 0.490 20 30 ACEDRN CON=C(C)c1ccc(=O)[nH]n1 388512489 697971808 /nfs/dbraw/zinc/97/18/08/697971808.db2.gz RWPQSUTYHOHNBA-UHFFFAOYSA-N 0 0 167.168 0.553 20 30 ACEDRN C#CCCCNC(=O)NCC#C 388512472 697971817 /nfs/dbraw/zinc/97/18/17/697971817.db2.gz RUWSVXYBBWTGMW-UHFFFAOYSA-N 0 0 164.208 0.332 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)N(C)C 388507351 697971843 /nfs/dbraw/zinc/97/18/43/697971843.db2.gz PMCSBAQQQKXGSW-MRVPVSSYSA-N 0 0 168.240 0.028 20 30 ACEDRN C=C(CO)C(=O)NCCCCC 388512624 697971896 /nfs/dbraw/zinc/97/18/96/697971896.db2.gz SEUUEAVLOYIYPR-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN C#CCCCOC(=O)[C@H](O)C=C 388511914 697971910 /nfs/dbraw/zinc/97/19/10/697971910.db2.gz RLGVQWIAPOXCJR-MRVPVSSYSA-N 0 0 168.192 0.490 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)N(C)C 388507359 697971975 /nfs/dbraw/zinc/97/19/75/697971975.db2.gz PMCSBAQQQKXGSW-QMMMGPOBSA-N 0 0 168.240 0.028 20 30 ACEDRN C#CCNC(=O)[C@](C)(O)CCC 388516431 697972272 /nfs/dbraw/zinc/97/22/72/697972272.db2.gz UUCHYUUIDMPGPK-SECBINFHSA-N 0 0 169.224 0.287 20 30 ACEDRN CCCNN=Cc1ccnn1C 388514950 697972310 /nfs/dbraw/zinc/97/23/10/697972310.db2.gz TXPBCABWPFFRNW-UHFFFAOYSA-N 0 0 166.228 0.754 20 30 ACEDRN CCN(CC#N)CC(OC)OC 388518445 697972331 /nfs/dbraw/zinc/97/23/31/697972331.db2.gz VRQUMRFPORLGOC-UHFFFAOYSA-N 0 0 172.228 0.451 20 30 ACEDRN C#CCCCC(=O)OC[C@@H](C)O 388517263 697972358 /nfs/dbraw/zinc/97/23/58/697972358.db2.gz UXJUCQJJHIVMPH-MRVPVSSYSA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCONC(=O)[C@@H](C)C1CC1 388517279 697972361 /nfs/dbraw/zinc/97/23/61/697972361.db2.gz UYDJJVISAVINSA-ZETCQYMHSA-N 0 0 167.208 0.714 20 30 ACEDRN C#CCOC(=O)[C@@H](OC)C(C)C 388515609 697972364 /nfs/dbraw/zinc/97/23/64/697972364.db2.gz UKMCQQFNYNMVQZ-QMMMGPOBSA-N 0 0 170.208 0.834 20 30 ACEDRN C#CCNC(=O)[C@@](C)(O)CCC 388516432 697972365 /nfs/dbraw/zinc/97/23/65/697972365.db2.gz UUCHYUUIDMPGPK-VIFPVBQESA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCONC(=O)[C@H](C)C1CC1 388517278 697972369 /nfs/dbraw/zinc/97/23/69/697972369.db2.gz UYDJJVISAVINSA-SSDOTTSWSA-N 0 0 167.208 0.714 20 30 ACEDRN CC(C)CNN=Cc1ncc[nH]1 388515115 697972371 /nfs/dbraw/zinc/97/23/71/697972371.db2.gz UCXCJDCXEOYRQN-UHFFFAOYSA-N 0 0 166.228 0.989 20 30 ACEDRN C#CCCCC(=O)OC[C@H](C)O 388517264 697972401 /nfs/dbraw/zinc/97/24/01/697972401.db2.gz UXJUCQJJHIVMPH-QMMMGPOBSA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCOC(=O)[C@H](OC)C(C)C 388515604 697972529 /nfs/dbraw/zinc/97/25/29/697972529.db2.gz UKMCQQFNYNMVQZ-MRVPVSSYSA-N 0 0 170.208 0.834 20 30 ACEDRN C#CCCCON=C(N)CCO 388525317 697972738 /nfs/dbraw/zinc/97/27/38/697972738.db2.gz ZGPMXBIFTMYNLS-UHFFFAOYSA-N 0 0 170.212 0.281 20 30 ACEDRN C#CCCS(=O)(=O)N[C@H](C)C=C 388525874 697972845 /nfs/dbraw/zinc/97/28/45/697972845.db2.gz ZRHZUBKYGAVAQK-MRVPVSSYSA-N 0 0 187.264 0.504 20 30 ACEDRN C#CCCS(=O)(=O)N[C@@H](C)C=C 388525875 697972899 /nfs/dbraw/zinc/97/28/99/697972899.db2.gz ZRHZUBKYGAVAQK-QMMMGPOBSA-N 0 0 187.264 0.504 20 30 ACEDRN N#CC1(C(=O)OCCO)CCC1 388520251 697972968 /nfs/dbraw/zinc/97/29/68/697972968.db2.gz WWSMFBBXFJJPGE-UHFFFAOYSA-N 0 0 169.180 0.216 20 30 ACEDRN CC[C@H](CO)C(=O)N(CC)CC#N 388575316 697973263 /nfs/dbraw/zinc/97/32/63/697973263.db2.gz ATIMZWMALBGWBJ-MRVPVSSYSA-N 0 0 184.239 0.377 20 30 ACEDRN CCC(=NOCC(N)=O)C1CC1 388526128 697973311 /nfs/dbraw/zinc/97/33/11/697973311.db2.gz ZZPQTKJRABPKLP-UHFFFAOYSA-N 0 0 170.212 0.664 20 30 ACEDRN COC/C=C/C(=O)NC1(C#N)CC1 388574229 697973392 /nfs/dbraw/zinc/97/33/92/697973392.db2.gz AHHNFJIIUVGQAG-NSCUHMNNSA-N 0 0 180.207 0.361 20 30 ACEDRN CC[C@@H](CO)C(=O)N(CC)CC#N 388575317 697973542 /nfs/dbraw/zinc/97/35/42/697973542.db2.gz ATIMZWMALBGWBJ-QMMMGPOBSA-N 0 0 184.239 0.377 20 30 ACEDRN COC/C=C\C(=O)NC1(C#N)CC1 388574193 697973539 /nfs/dbraw/zinc/97/35/39/697973539.db2.gz AHHNFJIIUVGQAG-IHWYPQMZSA-N 0 0 180.207 0.361 20 30 ACEDRN CC(CCO)N=Nc1ccncc1 388586298 697974832 /nfs/dbraw/zinc/97/48/32/697974832.db2.gz IERLFCBAQHVKCI-UHFFFAOYSA-N 0 0 179.223 0.674 20 30 ACEDRN C#CCNC(=O)NCCOC(C)C 388584139 697974920 /nfs/dbraw/zinc/97/49/20/697974920.db2.gz GZMOAHVPVOCROR-UHFFFAOYSA-N 0 0 184.239 0.344 20 30 ACEDRN COCCON=C(C)c1cc[nH]n1 388586699 697974982 /nfs/dbraw/zinc/97/49/82/697974982.db2.gz IRKLQTOMIHOYBF-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C#CC(=O)N1CC(C)(CCOC)C1 388591422 697975225 /nfs/dbraw/zinc/97/52/25/697975225.db2.gz AURSESIPOQNCGE-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C[C@H]1C[C@H]1C=NN1CC(=O)NC1=O 388590576 697975245 /nfs/dbraw/zinc/97/52/45/697975245.db2.gz LENDGFADXZVUIA-WDSKDSINSA-N 0 0 181.195 0.180 20 30 ACEDRN C=CCNc1cc(COC)ncn1 388589877 697975376 /nfs/dbraw/zinc/97/53/76/697975376.db2.gz KWPHYCXXSGXMEU-UHFFFAOYSA-N 0 0 179.223 0.643 20 30 ACEDRN C#CCN(CC)Cc1cnnn1C 388589022 697975378 /nfs/dbraw/zinc/97/53/78/697975378.db2.gz KHYXUNUUQNISIS-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C#CCOCCC(=O)N(C)CC#C 388591532 697975402 /nfs/dbraw/zinc/97/54/02/697975402.db2.gz LUVHKWITBGEHSB-UHFFFAOYSA-N 0 0 179.219 0.118 20 30 ACEDRN CC[C@@H](CO)C(=O)NC[C@H](C)C#N 388617778 697980354 /nfs/dbraw/zinc/98/03/54/697980354.db2.gz DJZLGMMIJRXRDH-SFYZADRCSA-N 0 0 184.239 0.281 20 30 ACEDRN C#CCCCC(=O)N1CC(OC)C1 388591116 697975478 /nfs/dbraw/zinc/97/54/78/697975478.db2.gz LLEUZJHQEWINBY-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN1CC(=O)NC1=O 388590574 697975490 /nfs/dbraw/zinc/97/54/90/697975490.db2.gz LENDGFADXZVUIA-RITPCOANSA-N 0 0 181.195 0.180 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN1CC(=O)NC1=O 388590572 697975516 /nfs/dbraw/zinc/97/55/16/697975516.db2.gz LENDGFADXZVUIA-PHDIDXHHSA-N 0 0 181.195 0.180 20 30 ACEDRN C#CCCCn1nnc(C2CC2)n1 388590553 697975525 /nfs/dbraw/zinc/97/55/25/697975525.db2.gz LDZLWSDGCIHCBO-UHFFFAOYSA-N 0 0 176.223 0.964 20 30 ACEDRN COCCCON=Cc1cc[nH]n1 388591147 697975560 /nfs/dbraw/zinc/97/55/60/697975560.db2.gz LLVBUSPXPXQONS-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN1CC(=O)NC1=O 388590568 697975590 /nfs/dbraw/zinc/97/55/90/697975590.db2.gz LENDGFADXZVUIA-NTSWFWBYSA-N 0 0 181.195 0.180 20 30 ACEDRN Cc1nc(C=NN[C@H](C)CO)cs1 388593019 697976025 /nfs/dbraw/zinc/97/60/25/697976025.db2.gz BMZVISACVHDFSQ-ZCFIWIBFSA-N 0 0 199.279 0.756 20 30 ACEDRN Cc1nc(C=NN[C@@H](C)CO)cs1 388593018 697975920 /nfs/dbraw/zinc/97/59/20/697975920.db2.gz BMZVISACVHDFSQ-LURJTMIESA-N 0 0 199.279 0.756 20 30 ACEDRN COCCC(=O)O[C@@H](C#N)COC 388593177 697976016 /nfs/dbraw/zinc/97/60/16/697976016.db2.gz MTFFLSRUBPYVNX-ZETCQYMHSA-N 0 0 187.195 0.105 20 30 ACEDRN COCCCCC(=O)NCCC#N 388592174 697976057 /nfs/dbraw/zinc/97/60/57/697976057.db2.gz BBMWDEIUYAYPIA-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN COCCC(=O)O[C@H](C#N)COC 388593161 697976099 /nfs/dbraw/zinc/97/60/99/697976099.db2.gz MTFFLSRUBPYVNX-SSDOTTSWSA-N 0 0 187.195 0.105 20 30 ACEDRN C(=NN1CCOCC1)c1cncs1 388594017 697976346 /nfs/dbraw/zinc/97/63/46/697976346.db2.gz NDOXSCFTVPONKD-UHFFFAOYSA-N 0 0 197.263 0.809 20 30 ACEDRN C#CCN(C)C(=O)[C@H](CC)OCC 388596171 697976351 /nfs/dbraw/zinc/97/63/51/697976351.db2.gz OHVWCTGJMQGVFP-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](CC)OCC 388596170 697976450 /nfs/dbraw/zinc/97/64/50/697976450.db2.gz OHVWCTGJMQGVFP-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCCOC(=O)CN(C)C(C)=O 388597542 697976793 /nfs/dbraw/zinc/97/67/93/697976793.db2.gz OYLDOSBGXCMYFM-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN COC(=O)COC(=O)C(C)(C)C#N 388597534 697976957 /nfs/dbraw/zinc/97/69/57/697976957.db2.gz OXPJQQPEAIXHEZ-UHFFFAOYSA-N 0 0 185.179 0.252 20 30 ACEDRN CC(=NOCC(N)=O)c1cccs1 388598134 697977025 /nfs/dbraw/zinc/97/70/25/697977025.db2.gz PDWIFNGPUVSEEM-UHFFFAOYSA-N 0 0 198.247 0.974 20 30 ACEDRN COCC(=O)NCC1(CC#N)CC1 388598554 697977082 /nfs/dbraw/zinc/97/70/82/697977082.db2.gz PLNAARPRLFDSBD-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN CO[C@H](C)CC(=O)N[C@@H](C)CC#N 388601193 697977359 /nfs/dbraw/zinc/97/73/59/697977359.db2.gz RPQXZWRCVQYVIU-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN C#CCC(C)(C)C(=O)NCCOC 388601129 697977406 /nfs/dbraw/zinc/97/74/06/697977406.db2.gz RMQOSPGHCUEFDH-UHFFFAOYSA-N 0 0 183.251 0.799 20 30 ACEDRN CO[C@@H](C)CC(=O)N[C@H](C)CC#N 388601194 697977367 /nfs/dbraw/zinc/97/73/67/697977367.db2.gz RPQXZWRCVQYVIU-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CCN(CC#N)CCO[C@H](C)C#N 388600596 697977369 /nfs/dbraw/zinc/97/73/69/697977369.db2.gz RCEIGRQSXXRMHB-SECBINFHSA-N 0 0 181.239 0.761 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@](C)(O)C1CC1 388598964 697977382 /nfs/dbraw/zinc/97/73/82/697977382.db2.gz PSJYJCLCWRJISX-HZGVNTEJSA-N 0 0 183.207 0.603 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@](C)(O)C1CC1 388598965 697977392 /nfs/dbraw/zinc/97/73/92/697977392.db2.gz PSJYJCLCWRJISX-IMTBSYHQSA-N 0 0 183.207 0.603 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@](C)(O)C1CC1 388598966 697977398 /nfs/dbraw/zinc/97/73/98/697977398.db2.gz PSJYJCLCWRJISX-MUWHJKNJSA-N 0 0 183.207 0.603 20 30 ACEDRN CO[C@@H](C)CC(=O)N[C@@H](C)CC#N 388601195 697977404 /nfs/dbraw/zinc/97/74/04/697977404.db2.gz RPQXZWRCVQYVIU-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C=NOC 388599040 697977421 /nfs/dbraw/zinc/97/74/21/697977421.db2.gz PWUQOPSEGOZUCK-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CO[C@H](C)CC(=O)N[C@H](C)CC#N 388601192 697977444 /nfs/dbraw/zinc/97/74/44/697977444.db2.gz RPQXZWRCVQYVIU-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN C#CCCn1nc(COC)oc1=O 388599845 697977456 /nfs/dbraw/zinc/97/74/56/697977456.db2.gz QMYYNOXQUZLPES-UHFFFAOYSA-N 0 0 182.179 0.006 20 30 ACEDRN CCN(CC#N)CCO[C@@H](C)C#N 388600597 697977461 /nfs/dbraw/zinc/97/74/61/697977461.db2.gz RCEIGRQSXXRMHB-VIFPVBQESA-N 0 0 181.239 0.761 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C=NOC 388599039 697977504 /nfs/dbraw/zinc/97/75/04/697977504.db2.gz PWUQOPSEGOZUCK-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN C#CCOC(=O)[C@H](CC)C(=O)OC 388601127 697977554 /nfs/dbraw/zinc/97/75/54/697977554.db2.gz RMMPOLGNQIDAGD-SSDOTTSWSA-N 0 0 184.191 0.362 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@](C)(O)C1CC1 388598967 697977589 /nfs/dbraw/zinc/97/75/89/697977589.db2.gz PSJYJCLCWRJISX-RCOVLWMOSA-N 0 0 183.207 0.603 20 30 ACEDRN C#CCOC(=O)[C@@H](CC)C(=O)OC 388601128 697977607 /nfs/dbraw/zinc/97/76/07/697977607.db2.gz RMMPOLGNQIDAGD-ZETCQYMHSA-N 0 0 184.191 0.362 20 30 ACEDRN C=CCOC(=O)COCCCOC 388602633 697978038 /nfs/dbraw/zinc/97/80/38/697978038.db2.gz SRARQISLIQLJKZ-UHFFFAOYSA-N 0 0 188.223 0.769 20 30 ACEDRN C#CCN(C(=O)[C@@H](C)OC)C1CC1 388602669 697978048 /nfs/dbraw/zinc/97/80/48/697978048.db2.gz SUBGYQXSLPBBSO-MRVPVSSYSA-N 0 0 181.235 0.646 20 30 ACEDRN COCCCON=Cc1c[nH]cn1 388603699 697978089 /nfs/dbraw/zinc/97/80/89/697978089.db2.gz UCYNDMMPRYHYHB-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C#CCN(C(=O)[C@H](C)OC)C1CC1 388602670 697978171 /nfs/dbraw/zinc/97/81/71/697978171.db2.gz SUBGYQXSLPBBSO-QMMMGPOBSA-N 0 0 181.235 0.646 20 30 ACEDRN COCCN(C)N=Cc1cc[nH]c1 388607166 697978381 /nfs/dbraw/zinc/97/83/81/697978381.db2.gz WCROYEMQFJCDQU-UHFFFAOYSA-N 0 0 181.239 0.927 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CCOC 388609322 697978384 /nfs/dbraw/zinc/97/83/84/697978384.db2.gz XFMBAKJUYSOZTR-QMMMGPOBSA-N 0 0 184.239 0.296 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)OCCCO 388608875 697978434 /nfs/dbraw/zinc/97/84/34/697978434.db2.gz XCJPVRDEEWEQGL-VIFPVBQESA-N 0 0 185.223 0.852 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CCOC 388609321 697978528 /nfs/dbraw/zinc/97/85/28/697978528.db2.gz XFMBAKJUYSOZTR-MRVPVSSYSA-N 0 0 184.239 0.296 20 30 ACEDRN CC[C@](C)(C#N)C(=O)OCCCO 388608874 697978567 /nfs/dbraw/zinc/97/85/67/697978567.db2.gz XCJPVRDEEWEQGL-SECBINFHSA-N 0 0 185.223 0.852 20 30 ACEDRN CCCC=Nn1c(=O)cn[nH]c1=S 388606863 697978694 /nfs/dbraw/zinc/97/86/94/697978694.db2.gz VXOKJTCRDHSTEK-UHFFFAOYSA-N 0 0 198.251 0.561 20 30 ACEDRN CN1CCC(=NNCC(F)F)C1=O 388614730 697978987 /nfs/dbraw/zinc/97/89/87/697978987.db2.gz FHEHTCYNTNWIGL-UHFFFAOYSA-N 0 0 191.181 0.059 20 30 ACEDRN C#C[C@H](NC(=O)COC)C(C)(C)C 388613200 697979072 /nfs/dbraw/zinc/97/90/72/697979072.db2.gz ZURSJBVYKDXNNS-QMMMGPOBSA-N 0 0 183.251 0.797 20 30 ACEDRN C#C[C@@H](NC(=O)COC)C(C)(C)C 388613198 697979199 /nfs/dbraw/zinc/97/91/99/697979199.db2.gz ZURSJBVYKDXNNS-MRVPVSSYSA-N 0 0 183.251 0.797 20 30 ACEDRN CO[C@@H](C)CC(=O)NC(C)(C)C#N 388614484 697979207 /nfs/dbraw/zinc/97/92/07/697979207.db2.gz AGVQUILEQRLPTH-ZETCQYMHSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@H](C)CC(=O)NC(C)(C)C#N 388614482 697979311 /nfs/dbraw/zinc/97/93/11/697979311.db2.gz AGVQUILEQRLPTH-SSDOTTSWSA-N 0 0 184.239 0.830 20 30 ACEDRN C#CCN(C)C(=O)COCCC=C 388613678 697979342 /nfs/dbraw/zinc/97/93/42/697979342.db2.gz ZZOYYSOZNBAZMY-UHFFFAOYSA-N 0 0 181.235 0.671 20 30 ACEDRN CC[C@H](CO)C(=O)NC[C@H](C)C#N 388617776 697979576 /nfs/dbraw/zinc/97/95/76/697979576.db2.gz DJZLGMMIJRXRDH-HTQZYQBOSA-N 0 0 184.239 0.281 20 30 ACEDRN CC[C@H](CO)C(=O)NC[C@@H](C)C#N 388617777 697979842 /nfs/dbraw/zinc/97/98/42/697979842.db2.gz DJZLGMMIJRXRDH-JGVFFNPUSA-N 0 0 184.239 0.281 20 30 ACEDRN C=CCNC(=O)COC(=O)C1CC1 388619034 697980017 /nfs/dbraw/zinc/98/00/17/697980017.db2.gz DUOYFRLYBJGCMI-UHFFFAOYSA-N 0 0 183.207 0.242 20 30 ACEDRN C#CCOC(=O)[C@@H](O)CC(C)(C)C 388619281 697980139 /nfs/dbraw/zinc/98/01/39/697980139.db2.gz GNJMIETWESFVDF-QMMMGPOBSA-N 0 0 184.235 0.960 20 30 ACEDRN C#CCCNC(=O)N[C@@H](C)COC 388618173 697980214 /nfs/dbraw/zinc/98/02/14/697980214.db2.gz GEPXULAZZUMTMF-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN CC[C@@H](CO)C(=O)NC[C@@H](C)C#N 388617779 697980286 /nfs/dbraw/zinc/98/02/86/697980286.db2.gz DJZLGMMIJRXRDH-YUMQZZPRSA-N 0 0 184.239 0.281 20 30 ACEDRN C#CCOC(=O)[C@H](O)CC(C)(C)C 388619279 697980256 /nfs/dbraw/zinc/98/02/56/697980256.db2.gz GNJMIETWESFVDF-MRVPVSSYSA-N 0 0 184.235 0.960 20 30 ACEDRN COCC[C@@H](C)NC(=O)C=NOC 388622114 697980485 /nfs/dbraw/zinc/98/04/85/697980485.db2.gz HOHSANLZFCFUSN-SSDOTTSWSA-N 0 0 188.227 0.160 20 30 ACEDRN CC(CCO)N=Nc1cnccn1 388621917 697980537 /nfs/dbraw/zinc/98/05/37/697980537.db2.gz FSARYWQDEQPNHP-UHFFFAOYSA-N 0 0 180.211 0.069 20 30 ACEDRN C[C@@H](C#N)OC(=O)CC1(CO)CC1 388621823 697980664 /nfs/dbraw/zinc/98/06/64/697980664.db2.gz FPVDLETZBDFIJL-ZETCQYMHSA-N 0 0 183.207 0.604 20 30 ACEDRN C[C@H](C#N)OC(=O)CC1(CO)CC1 388621822 697980711 /nfs/dbraw/zinc/98/07/11/697980711.db2.gz FPVDLETZBDFIJL-SSDOTTSWSA-N 0 0 183.207 0.604 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)C#CC 388620123 697980762 /nfs/dbraw/zinc/98/07/62/697980762.db2.gz GULUNRJCDHIHFC-VIFPVBQESA-N 0 0 181.235 0.311 20 30 ACEDRN COCC(C)(C)C(=O)NCCC#N 388621167 697980786 /nfs/dbraw/zinc/98/07/86/697980786.db2.gz FMYQCMZPJYMSMG-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN COCC[C@H](C)NC(=O)C=NOC 388622115 697980793 /nfs/dbraw/zinc/98/07/93/697980793.db2.gz HOHSANLZFCFUSN-ZETCQYMHSA-N 0 0 188.227 0.160 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)C#CC 388620122 697980848 /nfs/dbraw/zinc/98/08/48/697980848.db2.gz GULUNRJCDHIHFC-SECBINFHSA-N 0 0 181.235 0.311 20 30 ACEDRN C#CCN(C)C(=O)NOCC(C)C 388623826 697981245 /nfs/dbraw/zinc/98/12/45/697981245.db2.gz GEXMVRFCRJIDTL-UHFFFAOYSA-N 0 0 184.239 0.849 20 30 ACEDRN C#CCN(CC)C(=O)c1cnco1 388624956 697981743 /nfs/dbraw/zinc/98/17/43/697981743.db2.gz IROLWZCMVSPPQF-UHFFFAOYSA-N 0 0 178.191 0.770 20 30 ACEDRN C#CCN(CC)C(=O)[C@H](O)C(C)C 388625562 697981797 /nfs/dbraw/zinc/98/17/97/697981797.db2.gz IWNCEJICHKVTNQ-SECBINFHSA-N 0 0 183.251 0.485 20 30 ACEDRN CC(C)C[C@@H](O)CNC(=O)CC#N 388624680 697981799 /nfs/dbraw/zinc/98/17/99/697981799.db2.gz IOWVUQBGXCPECS-MRVPVSSYSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCONC(=O)C(C)(C)CC#C 388626081 697981837 /nfs/dbraw/zinc/98/18/37/697981837.db2.gz JBPIJBAFXFCMKE-UHFFFAOYSA-N 0 0 179.219 0.717 20 30 ACEDRN CC(C)C[C@H](O)CNC(=O)CC#N 388624681 697981918 /nfs/dbraw/zinc/98/19/18/697981918.db2.gz IOWVUQBGXCPECS-QMMMGPOBSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](CO)NN=Cc1ccncc1 388627825 697982139 /nfs/dbraw/zinc/98/21/39/697982139.db2.gz HREZBMKOOKSYEV-MRVPVSSYSA-N 0 0 179.223 0.386 20 30 ACEDRN CC[C@H](O)CNN=Cc1cc[nH]n1 388629480 697982194 /nfs/dbraw/zinc/98/21/94/697982194.db2.gz IFTZOLCIENKBQX-QMMMGPOBSA-N 0 0 182.227 0.104 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cc[nH]n1 388629479 697982296 /nfs/dbraw/zinc/98/22/96/697982296.db2.gz IFTZOLCIENKBQX-MRVPVSSYSA-N 0 0 182.227 0.104 20 30 ACEDRN COC(=O)C1(C(=O)OCC#N)CC1 388627951 697982327 /nfs/dbraw/zinc/98/23/27/697982327.db2.gz JRCSFGFWGIHYDX-UHFFFAOYSA-N 0 0 183.163 0.006 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccncc1 388627826 697982408 /nfs/dbraw/zinc/98/24/08/697982408.db2.gz HREZBMKOOKSYEV-QMMMGPOBSA-N 0 0 179.223 0.386 20 30 ACEDRN C#CCN(CC)CC(=O)N1CCC1 388634503 697982886 /nfs/dbraw/zinc/98/28/86/697982886.db2.gz MFTYTPIVSVVYOI-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN CON=Cc1cnc2cnccn12 388629753 697982960 /nfs/dbraw/zinc/98/29/60/697982960.db2.gz KJKRFZUXFDMZPS-UHFFFAOYSA-N 0 0 176.179 0.710 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C)CCOC 388632580 697982964 /nfs/dbraw/zinc/98/29/64/697982964.db2.gz LMBVUFXZORQFSN-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C[C@@H](CC#N)N(C)C[C@H](O)CC#N 388632072 697982994 /nfs/dbraw/zinc/98/29/94/697982994.db2.gz LHEKCKPWTYUKTR-DTWKUNHWSA-N 0 0 181.239 0.495 20 30 ACEDRN C(=NN[C@@H]1CCOC1)c1cc[nH]c1 388630126 697983006 /nfs/dbraw/zinc/98/30/06/697983006.db2.gz KNZPGJPIOHYXMO-SECBINFHSA-N 0 0 179.223 0.727 20 30 ACEDRN C=CCCCC(=O)Nc1nn[nH]n1 388630498 697983036 /nfs/dbraw/zinc/98/30/36/697983036.db2.gz KTYNYBIKQUXNLP-UHFFFAOYSA-N 0 0 181.199 0.495 20 30 ACEDRN C(=NN[C@H]1CCOC1)c1cc[nH]c1 388630135 697983063 /nfs/dbraw/zinc/98/30/63/697983063.db2.gz KNZPGJPIOHYXMO-VIFPVBQESA-N 0 0 179.223 0.727 20 30 ACEDRN C=C(CO)C(=O)N[C@@H](C)CCOC 388632582 697983067 /nfs/dbraw/zinc/98/30/67/697983067.db2.gz LMBVUFXZORQFSN-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C[C@H](CC#N)N(C)C[C@H](O)CC#N 388632075 697983108 /nfs/dbraw/zinc/98/31/08/697983108.db2.gz LHEKCKPWTYUKTR-RKDXNWHRSA-N 0 0 181.239 0.495 20 30 ACEDRN CC[C@@H](C)C=NN1CC(=O)NC1=O 388638202 697983281 /nfs/dbraw/zinc/98/32/81/697983281.db2.gz NMGOZOWQQQOMOV-ZCFIWIBFSA-N 0 0 183.211 0.570 20 30 ACEDRN CC[C@H](C)C=NN1CC(=O)NC1=O 388638201 697983288 /nfs/dbraw/zinc/98/32/88/697983288.db2.gz NMGOZOWQQQOMOV-LURJTMIESA-N 0 0 183.211 0.570 20 30 ACEDRN C#CCCCNC(=O)N(C)CCO 388636583 697983295 /nfs/dbraw/zinc/98/32/95/697983295.db2.gz MWZHNCQFGGYKEV-UHFFFAOYSA-N 0 0 184.239 0.034 20 30 ACEDRN C=C(C)COC(=O)CNC(=O)OC 388637406 697983559 /nfs/dbraw/zinc/98/35/59/697983559.db2.gz NGAINLNPLHUHRS-UHFFFAOYSA-N 0 0 187.195 0.462 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCCC#N 388642679 697983789 /nfs/dbraw/zinc/98/37/89/697983789.db2.gz PESPOEYCSMVOAN-VIFPVBQESA-N 0 0 179.223 0.956 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCCC#N 388642675 697983795 /nfs/dbraw/zinc/98/37/95/697983795.db2.gz PESPOEYCSMVOAN-SECBINFHSA-N 0 0 179.223 0.956 20 30 ACEDRN C=C(CC)COC(=O)CNC(C)=O 388639926 697983832 /nfs/dbraw/zinc/98/38/32/697983832.db2.gz OCDCXGRYABYJDD-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CC#CC(=O)NCCCOC(F)F 388641020 697983890 /nfs/dbraw/zinc/98/38/90/697983890.db2.gz OOHRVIDJLWAJAJ-UHFFFAOYSA-N 0 0 191.177 0.755 20 30 ACEDRN CON=CC(=O)N[C@H](C)CC(C)=O 388639890 697983950 /nfs/dbraw/zinc/98/39/50/697983950.db2.gz OAZFQKLTVJXVJH-ZCFIWIBFSA-N 0 0 186.211 0.102 20 30 ACEDRN CON=CC(=O)N[C@@H](C)CC(C)=O 388639889 697984185 /nfs/dbraw/zinc/98/41/85/697984185.db2.gz OAZFQKLTVJXVJH-LURJTMIESA-N 0 0 186.211 0.102 20 30 ACEDRN CON=CC(=O)N1CC[C@@H](C)[C@H]1C 388647404 697984377 /nfs/dbraw/zinc/98/43/77/697984377.db2.gz QPUXQUWGIUIIPO-HTQZYQBOSA-N 0 0 184.239 0.876 20 30 ACEDRN CCn1cc(C=NNC2CC2)cn1 388647564 697984419 /nfs/dbraw/zinc/98/44/19/697984419.db2.gz QTQULRBNVDZBEF-UHFFFAOYSA-N 0 0 178.239 0.989 20 30 ACEDRN C=CCNC(=O)[C@@](C)(O)C1CCC1 388649257 697984482 /nfs/dbraw/zinc/98/44/82/697984482.db2.gz RHPHDUJHTIDJIK-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN CCO[C@@H](CC)C(=O)NCCC#N 388646994 697984552 /nfs/dbraw/zinc/98/45/52/697984552.db2.gz QLPKBLMYYNQXIF-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN C=CCNC(=O)[C@](C)(O)C1CCC1 388649258 697984605 /nfs/dbraw/zinc/98/46/05/697984605.db2.gz RHPHDUJHTIDJIK-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN CON=CC(=O)N1CC[C@H](C)[C@H]1C 388647405 697984610 /nfs/dbraw/zinc/98/46/10/697984610.db2.gz QPUXQUWGIUIIPO-JGVFFNPUSA-N 0 0 184.239 0.876 20 30 ACEDRN CON=CC(=O)N1CC[C@H](C)[C@@H]1C 388647407 697984688 /nfs/dbraw/zinc/98/46/88/697984688.db2.gz QPUXQUWGIUIIPO-YUMQZZPRSA-N 0 0 184.239 0.876 20 30 ACEDRN CCO[C@H](CC)C(=O)NCCC#N 388646989 697984736 /nfs/dbraw/zinc/98/47/36/697984736.db2.gz QLPKBLMYYNQXIF-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CON=CC(=O)N1CC[C@@H](C)[C@@H]1C 388647406 697984742 /nfs/dbraw/zinc/98/47/42/697984742.db2.gz QPUXQUWGIUIIPO-SFYZADRCSA-N 0 0 184.239 0.876 20 30 ACEDRN C#CCN(C)CC(=O)N[C@@H](C)CC 388649907 697985021 /nfs/dbraw/zinc/98/50/21/697985021.db2.gz RJDGQINVJWSQSM-VIFPVBQESA-N 0 0 182.267 0.466 20 30 ACEDRN C#CCCOC(=O)CC(=O)NCC 388650760 697985105 /nfs/dbraw/zinc/98/51/05/697985105.db2.gz RSUIJOQANWJROI-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CCN(C)CC(=O)N[C@H](C)CC 388649905 697985238 /nfs/dbraw/zinc/98/52/38/697985238.db2.gz RJDGQINVJWSQSM-SECBINFHSA-N 0 0 182.267 0.466 20 30 ACEDRN C#CCONC(=O)CC(C)(C)OC 388652732 697985272 /nfs/dbraw/zinc/98/52/72/697985272.db2.gz SIARCRVYSDCTCL-UHFFFAOYSA-N 0 0 185.223 0.483 20 30 ACEDRN COCc1nsc(NCCC#N)n1 388660479 697985459 /nfs/dbraw/zinc/98/54/59/697985459.db2.gz VEIVOVOGKIBRQR-UHFFFAOYSA-N 0 0 198.251 0.432 20 30 ACEDRN C#CCN(C)C[C@@H](C#N)CCC#N 388657211 697985538 /nfs/dbraw/zinc/98/55/38/697985538.db2.gz UHAIIPLMMBYNKB-SNVBAGLBSA-N 0 0 175.235 0.995 20 30 ACEDRN CON=CC(=O)N1C[C@H](C)[C@@H](C)C1 388659647 697985585 /nfs/dbraw/zinc/98/55/85/697985585.db2.gz VBRVJKRWSMSDPO-YUMQZZPRSA-N 0 0 184.239 0.733 20 30 ACEDRN CON=CC(=O)N1C[C@@H](C)[C@@H](C)C1 388659646 697985725 /nfs/dbraw/zinc/98/57/25/697985725.db2.gz VBRVJKRWSMSDPO-OCAPTIKFSA-N 0 0 184.239 0.733 20 30 ACEDRN C=CCOCC(=O)OCCCOC 388661816 697985763 /nfs/dbraw/zinc/98/57/63/697985763.db2.gz VOGUAAWIEZJBAT-UHFFFAOYSA-N 0 0 188.223 0.769 20 30 ACEDRN C#CCN(CC)CC(=O)NCC=C 388658628 697985798 /nfs/dbraw/zinc/98/57/98/697985798.db2.gz URUHDHYDVZTITM-UHFFFAOYSA-N 0 0 180.251 0.244 20 30 ACEDRN C#CCN(C)C[C@H](C#N)CCC#N 388657204 697985832 /nfs/dbraw/zinc/98/58/32/697985832.db2.gz UHAIIPLMMBYNKB-JTQLQIEISA-N 0 0 175.235 0.995 20 30 ACEDRN CON=CC(=O)N1C[C@@H](C)[C@H](C)C1 388659645 697985847 /nfs/dbraw/zinc/98/58/47/697985847.db2.gz VBRVJKRWSMSDPO-HTQZYQBOSA-N 0 0 184.239 0.733 20 30 ACEDRN CON=CC(=O)N[C@@H](C)[C@@H](C)OC 388666390 697986149 /nfs/dbraw/zinc/98/61/49/697986149.db2.gz WUWVYURCEXRTCX-NKWVEPMBSA-N 0 0 188.227 0.158 20 30 ACEDRN C#CCN(CC#N)CC(OC)OC 388666266 697986272 /nfs/dbraw/zinc/98/62/72/697986272.db2.gz WRPRHKYEJYSISI-UHFFFAOYSA-N 0 0 182.223 0.064 20 30 ACEDRN CON=CC(=O)N[C@@H](C)[C@H](C)OC 388666389 697986322 /nfs/dbraw/zinc/98/63/22/697986322.db2.gz WUWVYURCEXRTCX-BQBZGAKWSA-N 0 0 188.227 0.158 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NCCOC 388670711 697986547 /nfs/dbraw/zinc/98/65/47/697986547.db2.gz XYJDSOXHWWYRNJ-MRVPVSSYSA-N 0 0 184.239 0.296 20 30 ACEDRN C[C@@H](O)COC(=O)C1(C#N)CCC1 388677455 697986567 /nfs/dbraw/zinc/98/65/67/697986567.db2.gz ZJQKTNGLUMRNKI-SSDOTTSWSA-N 0 0 183.207 0.604 20 30 ACEDRN C#CC(=O)NC[C@](C)(O)[C@H](C)CC 388672321 697986573 /nfs/dbraw/zinc/98/65/73/697986573.db2.gz YEWRJSQUMXOGBV-SCZZXKLOSA-N 0 0 183.251 0.533 20 30 ACEDRN CN(CC#N)CCC1OCCCO1 388678163 697986636 /nfs/dbraw/zinc/98/66/36/697986636.db2.gz ZNGDLLBELLKBJH-UHFFFAOYSA-N 0 0 184.239 0.595 20 30 ACEDRN C#CC(=O)NC[C@@](C)(O)[C@H](C)CC 388672320 697986688 /nfs/dbraw/zinc/98/66/88/697986688.db2.gz YEWRJSQUMXOGBV-PSASIEDQSA-N 0 0 183.251 0.533 20 30 ACEDRN C[C@H](O)COC(=O)C1(C#N)CCC1 388677458 697986733 /nfs/dbraw/zinc/98/67/33/697986733.db2.gz ZJQKTNGLUMRNKI-ZETCQYMHSA-N 0 0 183.207 0.604 20 30 ACEDRN C#CC(=O)NC[C@@](C)(O)[C@@H](C)CC 388672322 697986839 /nfs/dbraw/zinc/98/68/39/697986839.db2.gz YEWRJSQUMXOGBV-WCBMZHEXSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC(=O)NC[C@](C)(O)[C@@H](C)CC 388672323 697986870 /nfs/dbraw/zinc/98/68/70/697986870.db2.gz YEWRJSQUMXOGBV-WPRPVWTQSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CC(=O)N(C)CCCOC(C)C 388692362 697987242 /nfs/dbraw/zinc/98/72/42/697987242.db2.gz LEFZVWBHKTZOQY-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCCCNC(=O)[C@H](C)OCC 388685927 697987596 /nfs/dbraw/zinc/98/75/96/697987596.db2.gz JSNNOJLEACIKDR-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCCCNC(=O)[C@@H](C)OCC 388685926 697987533 /nfs/dbraw/zinc/98/75/33/697987533.db2.gz JSNNOJLEACIKDR-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCOC(=O)c1cc(OC)no1 388693056 697987809 /nfs/dbraw/zinc/98/78/09/697987809.db2.gz LIUWETXLSVOEOH-UHFFFAOYSA-N 0 0 181.147 0.473 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](CC)OC 388693041 697987812 /nfs/dbraw/zinc/98/78/12/697987812.db2.gz LIHLWXWUMDCGSE-DTWKUNHWSA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCCCC(=O)N(C)CCOC 388732125 697990989 /nfs/dbraw/zinc/99/09/89/697990989.db2.gz VQAIRJQXENWMPC-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](CC)OC 388693044 697987886 /nfs/dbraw/zinc/98/78/86/697987886.db2.gz LIHLWXWUMDCGSE-RKDXNWHRSA-N 0 0 183.251 0.892 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](CC)OC 388693039 697988013 /nfs/dbraw/zinc/98/80/13/697988013.db2.gz LIHLWXWUMDCGSE-BDAKNGLRSA-N 0 0 183.251 0.892 20 30 ACEDRN C=CCCNC(=O)c1cnn(C)n1 388694425 697988115 /nfs/dbraw/zinc/98/81/15/697988115.db2.gz LRBGSLRRNHZRHI-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](CC)OC 388693042 697988196 /nfs/dbraw/zinc/98/81/96/697988196.db2.gz LIHLWXWUMDCGSE-IUCAKERBSA-N 0 0 183.251 0.892 20 30 ACEDRN CON=CC(=O)NCC[C@@H](C)OC 388703297 697988324 /nfs/dbraw/zinc/98/83/24/697988324.db2.gz NWRKZSQIIYOBRT-SSDOTTSWSA-N 0 0 188.227 0.160 20 30 ACEDRN CC[C@H]1CCN(C(=O)C=NOC)C1 388701032 697988356 /nfs/dbraw/zinc/98/83/56/697988356.db2.gz NEGSFNHGTYFNQI-QMMMGPOBSA-N 0 0 184.239 0.877 20 30 ACEDRN CON=CC(=O)NCC[C@H](C)OC 388703298 697988434 /nfs/dbraw/zinc/98/84/34/697988434.db2.gz NWRKZSQIIYOBRT-ZETCQYMHSA-N 0 0 188.227 0.160 20 30 ACEDRN CC[C@@H]1CCN(C(=O)C=NOC)C1 388701031 697988488 /nfs/dbraw/zinc/98/84/88/697988488.db2.gz NEGSFNHGTYFNQI-MRVPVSSYSA-N 0 0 184.239 0.877 20 30 ACEDRN COCC(C)N=Nc1cccnn1 388705416 697988723 /nfs/dbraw/zinc/98/87/23/697988723.db2.gz OENDBJFDJYHNNY-UHFFFAOYSA-N 0 0 180.211 0.911 20 30 ACEDRN COC(=O)COC(=O)CCCC#N 388702387 697988764 /nfs/dbraw/zinc/98/87/64/697988764.db2.gz NORHTMHEDYHJHN-UHFFFAOYSA-N 0 0 185.179 0.396 20 30 ACEDRN C#CCOC(=O)c1ccnn1CC 388706295 697988967 /nfs/dbraw/zinc/98/89/67/697988967.db2.gz OIYKNONSDCENBV-UHFFFAOYSA-N 0 0 178.191 0.693 20 30 ACEDRN C#CCN(C)CC(OCC)OCC 388712573 697989014 /nfs/dbraw/zinc/98/90/14/697989014.db2.gz PWTHJYXOZKLABJ-UHFFFAOYSA-N 0 0 185.267 0.951 20 30 ACEDRN C#CCONC(=O)CCOC(C)C 388708941 697989099 /nfs/dbraw/zinc/98/90/99/697989099.db2.gz PCMIVFUGMWZSMT-UHFFFAOYSA-N 0 0 185.223 0.483 20 30 ACEDRN C#CCONC(=O)CCCC(C)=O 388711699 697989147 /nfs/dbraw/zinc/98/91/47/697989147.db2.gz PRHPCXAREGIWAG-UHFFFAOYSA-N 0 0 183.207 0.427 20 30 ACEDRN CC(C)OCCC(=O)NCCC#N 388709674 697989173 /nfs/dbraw/zinc/98/91/73/697989173.db2.gz PGCWLQFOXXKHMS-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN C#CCSc1nc(C(=O)OC)c[nH]1 388709659 697989209 /nfs/dbraw/zinc/98/92/09/697989209.db2.gz PFXQOYVEXKLEMY-UHFFFAOYSA-N 0 0 196.231 0.922 20 30 ACEDRN C#CCON=C(C)CCC(=O)OC 388711872 697989254 /nfs/dbraw/zinc/98/92/54/697989254.db2.gz PTXSMEPXXPZXKN-UHFFFAOYSA-N 0 0 183.207 0.965 20 30 ACEDRN C(=NN[C@@H]1CCSC1)c1cc[nH]n1 388718030 697989581 /nfs/dbraw/zinc/98/95/81/697989581.db2.gz RJNCNTUHNJCNDE-MRVPVSSYSA-N 0 0 196.279 0.839 20 30 ACEDRN C#CCOCCOC(=O)[C@H](C)OC 388718071 697989650 /nfs/dbraw/zinc/98/96/50/697989650.db2.gz RLBWOCYMVODHFA-QMMMGPOBSA-N 0 0 186.207 0.214 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)C1CC1 388718937 697989679 /nfs/dbraw/zinc/98/96/79/697989679.db2.gz RVEOAHQCKUFMTP-MRVPVSSYSA-N 0 0 180.251 0.965 20 30 ACEDRN C#CCCOC(=O)[C@H](OC)C1CC1 388717576 697989724 /nfs/dbraw/zinc/98/97/24/697989724.db2.gz RISJVTKWYUIVNS-SECBINFHSA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)C1CC1 388719350 697989738 /nfs/dbraw/zinc/98/97/38/697989738.db2.gz RVEOAHQCKUFMTP-QMMMGPOBSA-N 0 0 180.251 0.965 20 30 ACEDRN C#CCCOC(=O)[C@@H](OC)C1CC1 388717577 697989742 /nfs/dbraw/zinc/98/97/42/697989742.db2.gz RISJVTKWYUIVNS-VIFPVBQESA-N 0 0 182.219 0.978 20 30 ACEDRN C#CCOCCOC(=O)[C@@H](C)OC 388718070 697989788 /nfs/dbraw/zinc/98/97/88/697989788.db2.gz RLBWOCYMVODHFA-MRVPVSSYSA-N 0 0 186.207 0.214 20 30 ACEDRN C(=NN[C@H]1CCSC1)c1cc[nH]n1 388718033 697989809 /nfs/dbraw/zinc/98/98/09/697989809.db2.gz RJNCNTUHNJCNDE-QMMMGPOBSA-N 0 0 196.279 0.839 20 30 ACEDRN C=C(C)COC(=O)c1ncn(C)n1 388723558 697990123 /nfs/dbraw/zinc/99/01/23/697990123.db2.gz SUTUJTHUMNBTTA-UHFFFAOYSA-N 0 0 181.195 0.548 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)COC(C)C 388720348 697990137 /nfs/dbraw/zinc/99/01/37/697990137.db2.gz SGHBOFKAMXZOIY-VIFPVBQESA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCN(CC#N)CCC(=O)OC 388720171 697990191 /nfs/dbraw/zinc/99/01/91/697990191.db2.gz SBPJLBJEFONZIP-UHFFFAOYSA-N 0 0 180.207 0.008 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)COC(C)C 388720347 697990219 /nfs/dbraw/zinc/99/02/19/697990219.db2.gz SGHBOFKAMXZOIY-SECBINFHSA-N 0 0 183.251 0.892 20 30 ACEDRN C#CCON=Cc1ccnn1CC 388722718 697990255 /nfs/dbraw/zinc/99/02/55/697990255.db2.gz SSESXUAPBYKSEN-UHFFFAOYSA-N 0 0 177.207 0.887 20 30 ACEDRN COCC#CCOC(=O)CCOC 388723575 697990347 /nfs/dbraw/zinc/99/03/47/697990347.db2.gz SVSDJQFKBOSVMO-UHFFFAOYSA-N 0 0 186.207 0.216 20 30 ACEDRN COCC(C)=NN1CCN(C)CC1 388723590 697990446 /nfs/dbraw/zinc/99/04/46/697990446.db2.gz SWIQZURUNBDYAA-UHFFFAOYSA-N 0 0 185.271 0.256 20 30 ACEDRN CCO/C=C\C(=O)N(CC)CC#N 388727945 697990802 /nfs/dbraw/zinc/99/08/02/697990802.db2.gz UPSBSNPSSMDJIC-YVMONPNESA-N 0 0 182.223 0.909 20 30 ACEDRN CCO/C=C/C(=O)N(CC)CC#N 388727943 697990978 /nfs/dbraw/zinc/99/09/78/697990978.db2.gz UPSBSNPSSMDJIC-VMPITWQZSA-N 0 0 182.223 0.909 20 30 ACEDRN C=CCCOC(=O)C(C)(C)C(N)=O 388730124 697990956 /nfs/dbraw/zinc/99/09/56/697990956.db2.gz VCRHEHKUPZUPFF-UHFFFAOYSA-N 0 0 185.223 0.617 20 30 ACEDRN C#CCNC(=S)NC1(COC)CC1 388745265 697991970 /nfs/dbraw/zinc/99/19/70/697991970.db2.gz YVDKGLNBWCSLFV-UHFFFAOYSA-N 0 0 198.291 0.263 20 30 ACEDRN C#CCN(CC#N)CCC(=O)CC 388744836 697992156 /nfs/dbraw/zinc/99/21/56/697992156.db2.gz YSCJZOXNKKJKJF-UHFFFAOYSA-N 0 0 178.235 0.814 20 30 ACEDRN CC[C@@H](C#N)NC(=O)/C=C/COC 388746700 697992435 /nfs/dbraw/zinc/99/24/35/697992435.db2.gz ZGONBUAACGYCSH-ZJELKQJVSA-N 0 0 182.223 0.607 20 30 ACEDRN CC[C@H](C#N)NC(=O)/C=C/COC 388746698 697992466 /nfs/dbraw/zinc/99/24/66/697992466.db2.gz ZGONBUAACGYCSH-WTSVBCDHSA-N 0 0 182.223 0.607 20 30 ACEDRN C#CCOCCc1nc(CC)no1 388747534 697992599 /nfs/dbraw/zinc/99/25/99/697992599.db2.gz ZHDUQVYIZSYGLY-UHFFFAOYSA-N 0 0 180.207 0.824 20 30 ACEDRN CC[C@@H](C#N)NC(=O)/C=C\COC 388746694 697992655 /nfs/dbraw/zinc/99/26/55/697992655.db2.gz ZGONBUAACGYCSH-LGYSABEFSA-N 0 0 182.223 0.607 20 30 ACEDRN CC[C@H](C#N)NC(=O)/C=C\COC 388746696 697992659 /nfs/dbraw/zinc/99/26/59/697992659.db2.gz ZGONBUAACGYCSH-PULIVWKDSA-N 0 0 182.223 0.607 20 30 ACEDRN COC[C@@H](C)CNC(=O)C=NOC 388755703 697992860 /nfs/dbraw/zinc/99/28/60/697992860.db2.gz CSANAYHBNKMZFV-ZETCQYMHSA-N 0 0 188.227 0.017 20 30 ACEDRN C#CCNC(=O)N[C@H](C)C[C@@H](C)O 388759045 697993038 /nfs/dbraw/zinc/99/30/38/697993038.db2.gz DIUPZOJDPIYMQJ-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN COC[C@H](C)CNC(=O)C=NOC 388755694 697993115 /nfs/dbraw/zinc/99/31/15/697993115.db2.gz CSANAYHBNKMZFV-SSDOTTSWSA-N 0 0 188.227 0.017 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C[C@@H](C)O 388759047 697993452 /nfs/dbraw/zinc/99/34/52/697993452.db2.gz DIUPZOJDPIYMQJ-JGVFFNPUSA-N 0 0 184.239 0.078 20 30 ACEDRN C=CCOC(=O)CNC(=O)C1CC1 388765187 697993505 /nfs/dbraw/zinc/99/35/05/697993505.db2.gz FJBJNCDNIHCCNA-UHFFFAOYSA-N 0 0 183.207 0.242 20 30 ACEDRN CC(=Nn1cnnc1)c1ccc[nH]1 388765725 697993525 /nfs/dbraw/zinc/99/35/25/697993525.db2.gz FNGULFJDXMFJNL-UHFFFAOYSA-N 0 0 175.195 0.879 20 30 ACEDRN C#CCNC(=O)N[C@H](C)C[C@H](C)O 388759048 697993629 /nfs/dbraw/zinc/99/36/29/697993629.db2.gz DIUPZOJDPIYMQJ-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN C=C(C)COCCNC(=O)NOC 388762456 697993785 /nfs/dbraw/zinc/99/37/85/697993785.db2.gz DUEIVEBAXMZRCZ-UHFFFAOYSA-N 0 0 188.227 0.440 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C[C@H](C)O 388759049 697993803 /nfs/dbraw/zinc/99/38/03/697993803.db2.gz DIUPZOJDPIYMQJ-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN CC#CC(=O)NC[C@H](C)C[C@H](C)O 388772959 697994004 /nfs/dbraw/zinc/99/40/04/697994004.db2.gz HNEDMIFXYXDLFK-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN C1CC(NN=C2CCOC2)CCO1 388766699 697994019 /nfs/dbraw/zinc/99/40/19/697994019.db2.gz FSYLQKVRCGBTMS-UHFFFAOYSA-N 0 0 184.239 0.531 20 30 ACEDRN CC#CC(=O)NC[C@@H](C)C[C@@H](C)O 388772963 697994029 /nfs/dbraw/zinc/99/40/29/697994029.db2.gz HNEDMIFXYXDLFK-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)NC[C@@H](C)C[C@H](C)O 388772964 697994141 /nfs/dbraw/zinc/99/41/41/697994141.db2.gz HNEDMIFXYXDLFK-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)NC[C@H](C)C[C@@H](C)O 388772965 697994246 /nfs/dbraw/zinc/99/42/46/697994246.db2.gz HNEDMIFXYXDLFK-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN COCC(=NN[C@H](C)CO)C1CC1 388780562 697994745 /nfs/dbraw/zinc/99/47/45/697994745.db2.gz JHUATAMMENRXEA-SSDOTTSWSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NNC1CC1)c1cnccn1 388778596 697994998 /nfs/dbraw/zinc/99/49/98/697994998.db2.gz IYCHNPNQQLPKPE-UHFFFAOYSA-N 0 0 176.223 0.953 20 30 ACEDRN CC(=NN[C@@H](C)CO)[C@H]1CCCO1 388780652 697995190 /nfs/dbraw/zinc/99/51/90/697995190.db2.gz JLDRKSBAEMUWJB-IONNQARKSA-N 0 0 186.255 0.512 20 30 ACEDRN CC(=NN[C@H](C)CO)[C@H]1CCCO1 388780667 697995199 /nfs/dbraw/zinc/99/51/99/697995199.db2.gz JLDRKSBAEMUWJB-VXNVDRBHSA-N 0 0 186.255 0.512 20 30 ACEDRN COCC(=NN[C@@H](C)CO)C1CC1 388780563 697995201 /nfs/dbraw/zinc/99/52/01/697995201.db2.gz JHUATAMMENRXEA-ZETCQYMHSA-N 0 0 186.255 0.369 20 30 ACEDRN CC(=NN[C@@H](C)CO)[C@@H]1CCCO1 388780651 697995203 /nfs/dbraw/zinc/99/52/03/697995203.db2.gz JLDRKSBAEMUWJB-CBAPKCEASA-N 0 0 186.255 0.512 20 30 ACEDRN C#CCOCCNC(=O)CCCC 388784115 697995219 /nfs/dbraw/zinc/99/52/19/697995219.db2.gz KIGMGPFPNXRHLZ-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C=C[C@@H](C)NC(=O)CNC(=O)OC 388785664 697995221 /nfs/dbraw/zinc/99/52/21/697995221.db2.gz KPCFDRLEHIIBAC-ZCFIWIBFSA-N 0 0 186.211 0.033 20 30 ACEDRN CON=CC(=O)N[C@H](C)C(F)(F)F 388784035 697995262 /nfs/dbraw/zinc/99/52/62/697995262.db2.gz KHAQDFZTTGMRBI-SCSAIBSYSA-N 0 0 198.144 0.686 20 30 ACEDRN CON=CC(=O)N[C@@H](C)C(F)(F)F 388784029 697995283 /nfs/dbraw/zinc/99/52/83/697995283.db2.gz KHAQDFZTTGMRBI-BYPYZUCNSA-N 0 0 198.144 0.686 20 30 ACEDRN CC(=NN[C@H](C)CO)[C@@H]1CCCO1 388780646 697995307 /nfs/dbraw/zinc/99/53/07/697995307.db2.gz JLDRKSBAEMUWJB-APPZFPTMSA-N 0 0 186.255 0.512 20 30 ACEDRN C=C[C@H](C)NC(=O)CNC(=O)OC 388785661 697995495 /nfs/dbraw/zinc/99/54/95/697995495.db2.gz KPCFDRLEHIIBAC-LURJTMIESA-N 0 0 186.211 0.033 20 30 ACEDRN CC(C)CON=Cc1cnnn1C 388780570 697995557 /nfs/dbraw/zinc/99/55/57/697995557.db2.gz JIPZCXHEVUWIOU-UHFFFAOYSA-N 0 0 182.227 0.822 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC(F)F 388791671 697995779 /nfs/dbraw/zinc/99/57/79/697995779.db2.gz LZDPURBVSQOESO-ZCFIWIBFSA-N 0 0 190.193 0.915 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccccn1 388786992 697995970 /nfs/dbraw/zinc/99/59/70/697995970.db2.gz KXXSCRNUIIYUFT-QMMMGPOBSA-N 0 0 179.223 0.386 20 30 ACEDRN C#CCN(CC)[C@H](CC)C(=O)OC 388788620 697995975 /nfs/dbraw/zinc/99/59/75/697995975.db2.gz LMMHCIOMNZSTSW-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C[C@H](CO)NN=Cc1ccccn1 388786991 697996018 /nfs/dbraw/zinc/99/60/18/697996018.db2.gz KXXSCRNUIIYUFT-MRVPVSSYSA-N 0 0 179.223 0.386 20 30 ACEDRN C#CCN(CC)[C@@H](CC)C(=O)OC 388788623 697996111 /nfs/dbraw/zinc/99/61/11/697996111.db2.gz LMMHCIOMNZSTSW-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC(F)F 388791660 697996143 /nfs/dbraw/zinc/99/61/43/697996143.db2.gz LZDPURBVSQOESO-LURJTMIESA-N 0 0 190.193 0.915 20 30 ACEDRN CCOC1CC(C(=O)OCC#N)C1 388794830 697996383 /nfs/dbraw/zinc/99/63/83/697996383.db2.gz MYCAOEGKDWGQMG-UHFFFAOYSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CCNC(=O)[C@H](C)SCC(C)=O 388798897 697996405 /nfs/dbraw/zinc/99/64/05/697996405.db2.gz NYZSVWADZCRIFT-QMMMGPOBSA-N 0 0 199.275 0.447 20 30 ACEDRN C#CCNC(=O)[C@@H](C)SCC(C)=O 388798896 697996459 /nfs/dbraw/zinc/99/64/59/697996459.db2.gz NYZSVWADZCRIFT-MRVPVSSYSA-N 0 0 199.275 0.447 20 30 ACEDRN C#CCON=Cc1nccn1CC 388800234 697996898 /nfs/dbraw/zinc/99/68/98/697996898.db2.gz OKBSNANVQMZNKB-UHFFFAOYSA-N 0 0 177.207 0.887 20 30 ACEDRN C#CCNC(=O)N(C)CC(F)(F)F 388799462 697996920 /nfs/dbraw/zinc/99/69/20/697996920.db2.gz OFZBIQQDBMAFFM-UHFFFAOYSA-N 0 0 194.156 0.823 20 30 ACEDRN COCC#CCOC(=O)[C@H](C)OC 388801004 697997132 /nfs/dbraw/zinc/99/71/32/697997132.db2.gz OOAPXYMGOLZZHM-QMMMGPOBSA-N 0 0 186.207 0.214 20 30 ACEDRN C#CCOCCNC(=O)C(C)(C)F 388804799 697997137 /nfs/dbraw/zinc/99/71/37/697997137.db2.gz PRBDDDGBMYLZBR-UHFFFAOYSA-N 0 0 187.214 0.501 20 30 ACEDRN COCC#CCOC(=O)[C@@H](C)OC 388801003 697997149 /nfs/dbraw/zinc/99/71/49/697997149.db2.gz OOAPXYMGOLZZHM-MRVPVSSYSA-N 0 0 186.207 0.214 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NCCC#N 388813836 697997692 /nfs/dbraw/zinc/99/76/92/697997692.db2.gz RXFNRDWLZWXNBO-MRVPVSSYSA-N 0 0 179.223 0.563 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NCCC#N 388813839 697997718 /nfs/dbraw/zinc/99/77/18/697997718.db2.gz RXFNRDWLZWXNBO-QMMMGPOBSA-N 0 0 179.223 0.563 20 30 ACEDRN C#CCOCCNc1ccnc(C)n1 388828107 697998774 /nfs/dbraw/zinc/99/87/74/697998774.db2.gz NOLHHQHGDNKJGN-UHFFFAOYSA-N 0 0 191.234 0.269 20 30 ACEDRN COC(=O)C[C@@H](C)NC(=O)[C@@H](C)C#N 388835478 697999175 /nfs/dbraw/zinc/99/91/75/697999175.db2.gz VMKUJDOUZKCOQH-NKWVEPMBSA-N 0 0 198.222 0.214 20 30 ACEDRN C=C(C)COC(=O)c1nonc1N 388839519 697999220 /nfs/dbraw/zinc/99/92/20/697999220.db2.gz XZEKYZLIHLPMPP-UHFFFAOYSA-N 0 0 183.167 0.385 20 30 ACEDRN COC(=O)C[C@@H](C)NC(=O)[C@H](C)C#N 388835479 697999244 /nfs/dbraw/zinc/99/92/44/697999244.db2.gz VMKUJDOUZKCOQH-RNFRBKRXSA-N 0 0 198.222 0.214 20 30 ACEDRN C#CCCCNC(=O)N[C@H](C)CO 388844842 697999715 /nfs/dbraw/zinc/99/97/15/697999715.db2.gz ZEMQCLJARLELDX-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C=CCCOCC(=O)NCCC#N 388842390 697999716 /nfs/dbraw/zinc/99/97/16/697999716.db2.gz YNQKGMYFUBNDCM-UHFFFAOYSA-N 0 0 182.223 0.609 20 30 ACEDRN COC(=O)CCCC(=O)OCC#N 388848810 697999724 /nfs/dbraw/zinc/99/97/24/697999724.db2.gz ZWYKOHQWGBFWNL-UHFFFAOYSA-N 0 0 185.179 0.396 20 30 ACEDRN C=CCNC(=O)COC(=O)C(C)C 388843736 697999785 /nfs/dbraw/zinc/99/97/85/697999785.db2.gz YWKMVMGFDPJCDP-UHFFFAOYSA-N 0 0 185.223 0.488 20 30 ACEDRN CC(C)(O)C(=O)OCC1(C#N)CC1 388847455 698000032 /nfs/dbraw/zinc/00/00/32/698000032.db2.gz ZQEBVLZFURYGSO-UHFFFAOYSA-N 0 0 183.207 0.604 20 30 ACEDRN C=CCOCCNc1cc(F)ncn1 388856968 698000292 /nfs/dbraw/zinc/00/02/92/698000292.db2.gz CRZHFYDDFBDKNH-UHFFFAOYSA-N 0 0 197.213 0.652 20 30 ACEDRN CNC(=S)NN=Cc1ccncc1 388854833 698000296 /nfs/dbraw/zinc/00/02/96/698000296.db2.gz CGRQDRABWDRQCN-UHFFFAOYSA-N 0 0 194.263 0.509 20 30 ACEDRN CNC(=S)NN=Cc1c[nH]nc1C 388853796 698000485 /nfs/dbraw/zinc/00/04/85/698000485.db2.gz BYQQBYWIXIHEMH-UHFFFAOYSA-N 0 0 197.267 0.146 20 30 ACEDRN C#CCCCC(=O)NC[C@H](C)OC 388857822 698000621 /nfs/dbraw/zinc/00/06/21/698000621.db2.gz CXNYNXGZGWPVDI-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCCCC(=O)NC[C@@H](C)OC 388857821 698000680 /nfs/dbraw/zinc/00/06/80/698000680.db2.gz CXNYNXGZGWPVDI-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCOC(=O)[C@@](C)(O)C1CCC1 388866573 698001279 /nfs/dbraw/zinc/00/12/79/698001279.db2.gz FWMPTQSWFNWOHA-JTQLQIEISA-N 0 0 182.219 0.714 20 30 ACEDRN C#CCOC(=O)[C@](C)(O)C1CCC1 388866576 698001297 /nfs/dbraw/zinc/00/12/97/698001297.db2.gz FWMPTQSWFNWOHA-SNVBAGLBSA-N 0 0 182.219 0.714 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@](C)(O)C=C 388884859 698001726 /nfs/dbraw/zinc/00/17/26/698001726.db2.gz JRSHIQYFYMWNRH-PSASIEDQSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@](C)(O)C=C 388884870 698001788 /nfs/dbraw/zinc/00/17/88/698001788.db2.gz JRSHIQYFYMWNRH-WPRPVWTQSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@](C)(O)C=C 388884862 698001825 /nfs/dbraw/zinc/00/18/25/698001825.db2.gz JRSHIQYFYMWNRH-SCZZXKLOSA-N 0 0 181.235 0.451 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@](C)(O)C=C 388884865 698001849 /nfs/dbraw/zinc/00/18/49/698001849.db2.gz JRSHIQYFYMWNRH-WCBMZHEXSA-N 0 0 181.235 0.451 20 30 ACEDRN C=CCCC(=O)COC(=O)COC 388892142 698001918 /nfs/dbraw/zinc/00/19/18/698001918.db2.gz LMTREQLSWFNVAO-UHFFFAOYSA-N 0 0 186.207 0.711 20 30 ACEDRN C#CCN(C)[C@H](C=C)C(=O)OC 393315689 698014504 /nfs/dbraw/zinc/01/45/04/698014504.db2.gz NXJPMUQVMXCKGO-MRVPVSSYSA-N 0 0 167.208 0.279 20 30 ACEDRN COCCOCC(=O)O[C@@H](C)C#N 388906865 698002138 /nfs/dbraw/zinc/00/21/38/698002138.db2.gz OLHZEEMZTDAUNU-ZETCQYMHSA-N 0 0 187.195 0.105 20 30 ACEDRN CC#CCOC(=O)CN(C)C(C)=O 388896632 698002144 /nfs/dbraw/zinc/00/21/44/698002144.db2.gz MKQIQJRNTGYVAX-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN CC#CCOC(=O)C[C@@H]1CCOC1 388911446 698002161 /nfs/dbraw/zinc/00/21/61/698002161.db2.gz PMGJLWLJIIYROY-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN COCCOCC(=O)O[C@H](C)C#N 388906864 698002466 /nfs/dbraw/zinc/00/24/66/698002466.db2.gz OLHZEEMZTDAUNU-SSDOTTSWSA-N 0 0 187.195 0.105 20 30 ACEDRN C#CCCCNC(=O)[C@@H](O)C(C)C 388934757 698003577 /nfs/dbraw/zinc/00/35/77/698003577.db2.gz VEEHEUFPOIMHLT-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C/C=C\C 388925600 698002918 /nfs/dbraw/zinc/00/29/18/698002918.db2.gz SOCUFWVGYLKSHW-YJOJRWLKSA-N 0 0 181.235 0.782 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C/C=C/C 388925593 698003088 /nfs/dbraw/zinc/00/30/88/698003088.db2.gz SOCUFWVGYLKSHW-OZDOJFIYSA-N 0 0 181.235 0.782 20 30 ACEDRN C=CCCCOC(=O)CNC(C)=O 388935653 698003405 /nfs/dbraw/zinc/00/34/05/698003405.db2.gz VMOBQYGNJAPROE-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#C[C@@H](NC(=O)NCCF)C(C)C 388940695 698003413 /nfs/dbraw/zinc/00/34/13/698003413.db2.gz XEWVSYJPZXGHOG-MRVPVSSYSA-N 0 0 186.230 0.913 20 30 ACEDRN CCC[C@H](O)CC(=O)O[C@H](C)C#N 388940227 698003417 /nfs/dbraw/zinc/00/34/17/698003417.db2.gz XBCYLNVZKNAYAT-SFYZADRCSA-N 0 0 185.223 0.993 20 30 ACEDRN C=CCCOCC(=O)OC[C@@H](C)O 388936307 698003433 /nfs/dbraw/zinc/00/34/33/698003433.db2.gz VUGGLYVXSHKBNC-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN C#C[C@H](NC(=O)NCCF)C(C)C 388940699 698003449 /nfs/dbraw/zinc/00/34/49/698003449.db2.gz XEWVSYJPZXGHOG-QMMMGPOBSA-N 0 0 186.230 0.913 20 30 ACEDRN C=CCCCOC(=O)[C@@H](O)COC 388940269 698003452 /nfs/dbraw/zinc/00/34/52/698003452.db2.gz XDKUMQZUVICEBA-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN CCC[C@@H](O)CC(=O)O[C@H](C)C#N 388940225 698003470 /nfs/dbraw/zinc/00/34/70/698003470.db2.gz XBCYLNVZKNAYAT-HTQZYQBOSA-N 0 0 185.223 0.993 20 30 ACEDRN CCC[C@@H](O)CC(=O)O[C@@H](C)C#N 388940226 698003476 /nfs/dbraw/zinc/00/34/76/698003476.db2.gz XBCYLNVZKNAYAT-JGVFFNPUSA-N 0 0 185.223 0.993 20 30 ACEDRN C=CCCCOC(=O)[C@H](O)COC 388940268 698003490 /nfs/dbraw/zinc/00/34/90/698003490.db2.gz XDKUMQZUVICEBA-MRVPVSSYSA-N 0 0 188.223 0.503 20 30 ACEDRN C=CCCOCC(=O)OC[C@H](C)O 388936309 698003493 /nfs/dbraw/zinc/00/34/93/698003493.db2.gz VUGGLYVXSHKBNC-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN CCC[C@H](O)CC(=O)O[C@@H](C)C#N 388940228 698003522 /nfs/dbraw/zinc/00/35/22/698003522.db2.gz XBCYLNVZKNAYAT-YUMQZZPRSA-N 0 0 185.223 0.993 20 30 ACEDRN C=CCCC(=O)NN1CCOCC1 388940211 698003533 /nfs/dbraw/zinc/00/35/33/698003533.db2.gz XAPAETNVJVHUQD-UHFFFAOYSA-N 0 0 184.239 0.316 20 30 ACEDRN C#C[C@H](C)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 388947358 698003805 /nfs/dbraw/zinc/00/38/05/698003805.db2.gz YZNFGGWLJJYCGO-RRKCRQDMSA-N 0 0 183.163 0.217 20 30 ACEDRN C#CCNC(=O)NC[C@H](CC)OC 388944413 698003878 /nfs/dbraw/zinc/00/38/78/698003878.db2.gz YFFWIXPEQBAMAR-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](CC)CO 388948679 698003931 /nfs/dbraw/zinc/00/39/31/698003931.db2.gz ZGPJTJSRWHZTNY-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](CC)CO 388948683 698003940 /nfs/dbraw/zinc/00/39/40/698003940.db2.gz ZGPJTJSRWHZTNY-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN C#CCNC(=O)NC[C@@H](CC)OC 388944412 698004035 /nfs/dbraw/zinc/00/40/35/698004035.db2.gz YFFWIXPEQBAMAR-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN CCOC(=O)/C=C\CN(C)CCC#N 388972108 698004099 /nfs/dbraw/zinc/00/40/99/698004099.db2.gz YTGISKDTGJPWTM-XQRVVYSFSA-N 0 0 196.250 0.951 20 30 ACEDRN C#CCCOC(=O)c1c(C)noc1N 389202293 698004330 /nfs/dbraw/zinc/00/43/30/698004330.db2.gz DYUONYUCCMDZMQ-UHFFFAOYSA-N 0 0 194.190 0.745 20 30 ACEDRN CC(C)n1cc(CNCCC#N)nn1 389196545 698004665 /nfs/dbraw/zinc/00/46/65/698004665.db2.gz AWLRKQRLGODLKY-UHFFFAOYSA-N 0 0 193.254 0.862 20 30 ACEDRN C#CCCOC(=O)c1nccnc1N 389211738 698005211 /nfs/dbraw/zinc/00/52/11/698005211.db2.gz ISGOWLGPAYABCP-UHFFFAOYSA-N 0 0 191.190 0.239 20 30 ACEDRN C#CCC[C@@H](O)CNc1cnccn1 389233638 698005634 /nfs/dbraw/zinc/00/56/34/698005634.db2.gz VHBOPEBQBYOIDH-SECBINFHSA-N 0 0 191.234 0.085 20 30 ACEDRN C#CCC[C@H](O)CNc1cnccn1 389233645 698005698 /nfs/dbraw/zinc/00/56/98/698005698.db2.gz VHBOPEBQBYOIDH-VIFPVBQESA-N 0 0 191.234 0.085 20 30 ACEDRN C#CCCOC(=O)c1ccncc1N 389291403 698007870 /nfs/dbraw/zinc/00/78/70/698007870.db2.gz ZNYVCONTMHUIQM-UHFFFAOYSA-N 0 0 190.202 0.844 20 30 ACEDRN N#CCCCOC(=O)c1nonc1N 389291395 698007922 /nfs/dbraw/zinc/00/79/22/698007922.db2.gz ZNOYGRWMAJWEHT-UHFFFAOYSA-N 0 0 196.166 0.112 20 30 ACEDRN C[C@@H](CC#N)NCc1ccc(N)nc1 389297281 698008520 /nfs/dbraw/zinc/00/85/20/698008520.db2.gz KSLNRDFVVSVFKV-QMMMGPOBSA-N 0 0 190.250 0.886 20 30 ACEDRN C[C@H](CC#N)NCc1ccc(N)nc1 389297280 698008546 /nfs/dbraw/zinc/00/85/46/698008546.db2.gz KSLNRDFVVSVFKV-MRVPVSSYSA-N 0 0 190.250 0.886 20 30 ACEDRN Cn1ncc(CNCC(C)(C)C#N)n1 389332843 698008778 /nfs/dbraw/zinc/00/87/78/698008778.db2.gz VPJCSJDLKAOKGR-UHFFFAOYSA-N 0 0 193.254 0.454 20 30 ACEDRN C#CCONC(=O)CCc1ccco1 389324358 698008987 /nfs/dbraw/zinc/00/89/87/698008987.db2.gz SNDXCNHQRGPXCY-UHFFFAOYSA-N 0 0 193.202 0.893 20 30 ACEDRN C#CC[N@@H+](CC)Cc1ccnc(N)c1 389331719 698009025 /nfs/dbraw/zinc/00/90/25/698009025.db2.gz VIGBVMYQLQWPGN-UHFFFAOYSA-N 0 0 189.262 0.949 20 30 ACEDRN C#CCCOC(=O)c1ccc(N)cn1 389333917 698009137 /nfs/dbraw/zinc/00/91/37/698009137.db2.gz VZAIQGMCIHHGEL-UHFFFAOYSA-N 0 0 190.202 0.844 20 30 ACEDRN C#C[C@H](C)Nc1ncnc2nccnc12 389614152 698010037 /nfs/dbraw/zinc/01/00/37/698010037.db2.gz FUKFXTNENINEBM-ZETCQYMHSA-N 0 0 199.217 0.853 20 30 ACEDRN C#C[C@@H](C)Nc1ncnc2nccnc12 389614151 698010439 /nfs/dbraw/zinc/01/04/39/698010439.db2.gz FUKFXTNENINEBM-SSDOTTSWSA-N 0 0 199.217 0.853 20 30 ACEDRN C=C(CC)CNCc1cnn(C)n1 389816196 698011172 /nfs/dbraw/zinc/01/11/72/698011172.db2.gz PZAVAVPCPNRPDD-UHFFFAOYSA-N 0 0 180.255 0.871 20 30 ACEDRN Cc1nnc(CCNCCC#N)s1 391907427 698012197 /nfs/dbraw/zinc/01/21/97/698012197.db2.gz NKKWALHBZBKIJX-UHFFFAOYSA-N 0 0 196.279 0.892 20 30 ACEDRN C#CCCCC(=O)N[C@@H]1CC[C@H]1O 393246480 698013706 /nfs/dbraw/zinc/01/37/06/698013706.db2.gz SOIVGBYCHAWGNB-RKDXNWHRSA-N 0 0 181.235 0.429 20 30 ACEDRN C#CCN(C)[C@@H](C=C)C(=O)OC 393315690 698014269 /nfs/dbraw/zinc/01/42/69/698014269.db2.gz NXJPMUQVMXCKGO-QMMMGPOBSA-N 0 0 167.208 0.279 20 30 ACEDRN FC(F)(F)CNN=C1CCOC1 393316675 698014238 /nfs/dbraw/zinc/01/42/38/698014238.db2.gz SPDASFFNXNNINT-UHFFFAOYSA-N 0 0 182.145 0.915 20 30 ACEDRN C#CC(=O)NC[C@H](OC)C(C)C 393315708 698014367 /nfs/dbraw/zinc/01/43/67/698014367.db2.gz OEOHEMSRNRBLHS-QMMMGPOBSA-N 0 0 169.224 0.407 20 30 ACEDRN C#CC(=O)NC[C@@H](OC)C(C)C 393315707 698014405 /nfs/dbraw/zinc/01/44/05/698014405.db2.gz OEOHEMSRNRBLHS-MRVPVSSYSA-N 0 0 169.224 0.407 20 30 ACEDRN CC[C@@H]1CCC1=NOCC(N)=O 393320612 698014904 /nfs/dbraw/zinc/01/49/04/698014904.db2.gz IMKQVXJVBFVGID-ZCFIWIBFSA-N 0 0 170.212 0.664 20 30 ACEDRN CC[C@H]1CCC1=NOCC(N)=O 393320611 698014939 /nfs/dbraw/zinc/01/49/39/698014939.db2.gz IMKQVXJVBFVGID-LURJTMIESA-N 0 0 170.212 0.664 20 30 ACEDRN C#CCCON=C(N)[C@@H](C)OC 393320605 698014964 /nfs/dbraw/zinc/01/49/64/698014964.db2.gz ILNGBOMNWMAHSZ-SSDOTTSWSA-N 0 0 170.212 0.543 20 30 ACEDRN C#CCCON=C(N)[C@H](C)OC 393320608 698014911 /nfs/dbraw/zinc/01/49/11/698014911.db2.gz ILNGBOMNWMAHSZ-ZETCQYMHSA-N 0 0 170.212 0.543 20 30 ACEDRN C#CCNC(=S)N(C)CCOC 393324327 698015325 /nfs/dbraw/zinc/01/53/25/698015325.db2.gz KHVODGAWDJQYJR-UHFFFAOYSA-N 0 0 186.280 0.072 20 30 ACEDRN CCC(COC)=Nn1cnnc1 393324991 698015419 /nfs/dbraw/zinc/01/54/19/698015419.db2.gz MJUSHLJDOUIVNJ-UHFFFAOYSA-N 0 0 168.200 0.539 20 30 ACEDRN C=CCNC(=S)N[C@H](C)COC 393328906 698015906 /nfs/dbraw/zinc/01/59/06/698015906.db2.gz YETAXCQGKBKNKZ-SSDOTTSWSA-N 0 0 188.296 0.671 20 30 ACEDRN CC[C@H]1CCC1=NNS(C)(=O)=O 393329522 698015980 /nfs/dbraw/zinc/01/59/80/698015980.db2.gz CPUUFASARHUZKX-LURJTMIESA-N 0 0 190.268 0.712 20 30 ACEDRN CC[C@@H]1CCC1=NNS(C)(=O)=O 393329525 698016133 /nfs/dbraw/zinc/01/61/33/698016133.db2.gz CPUUFASARHUZKX-ZCFIWIBFSA-N 0 0 190.268 0.712 20 30 ACEDRN C=CCNC(=S)N[C@@H](C)COC 393329130 698016151 /nfs/dbraw/zinc/01/61/51/698016151.db2.gz YETAXCQGKBKNKZ-ZETCQYMHSA-N 0 0 188.296 0.671 20 30 ACEDRN COCC(=O)OCC1(C#N)CC1 393333237 698016421 /nfs/dbraw/zinc/01/64/21/698016421.db2.gz TWNJVAPUTPQORO-UHFFFAOYSA-N 0 0 169.180 0.480 20 30 ACEDRN C=CCCN[C@]1(C)CCOC1=O 393337985 698016535 /nfs/dbraw/zinc/01/65/35/698016535.db2.gz MUSAOJKPDZRBQZ-SECBINFHSA-N 0 0 169.224 0.858 20 30 ACEDRN C#CCOC(=O)Cc1cc[nH]n1 393337967 698016634 /nfs/dbraw/zinc/01/66/34/698016634.db2.gz MQMPXIRSTMOHBW-UHFFFAOYSA-N 0 0 164.164 0.129 20 30 ACEDRN C#CCON=Cc1c[nH]nc1C 393332079 698016665 /nfs/dbraw/zinc/01/66/65/698016665.db2.gz MYVMVGGYOIETLA-UHFFFAOYSA-N 0 0 163.180 0.702 20 30 ACEDRN C=CCCC(=O)Nn1cnnc1 393333711 698016746 /nfs/dbraw/zinc/01/67/46/698016746.db2.gz VHTLPJVOXOIMJX-UHFFFAOYSA-N 0 0 166.184 0.314 20 30 ACEDRN C#CCCCOC(=O)COCC 393334087 698016753 /nfs/dbraw/zinc/01/67/53/698016753.db2.gz WGMUQUADHZHOLL-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN CN(C)C(=O)CON=CC1CC1 393334643 698016757 /nfs/dbraw/zinc/01/67/57/698016757.db2.gz YTLCEHYKJPSGJI-UHFFFAOYSA-N 0 0 170.212 0.487 20 30 ACEDRN COCCN(C)N=C1CCOC1 393355393 698016894 /nfs/dbraw/zinc/01/68/94/698016894.db2.gz PFTQOILRJHRBBV-UHFFFAOYSA-N 0 0 172.228 0.341 20 30 ACEDRN C[C@@H](O)COC(=O)CCCC#N 393351045 698016923 /nfs/dbraw/zinc/01/69/23/698016923.db2.gz UCRINPWLFDQCFU-SSDOTTSWSA-N 0 0 171.196 0.604 20 30 ACEDRN C#CC(=O)NCCSC(F)(F)F 393351401 698016943 /nfs/dbraw/zinc/01/69/43/698016943.db2.gz VOKGPADKXLFQSN-UHFFFAOYSA-N 0 0 197.181 0.989 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC1CCC1 393340034 698017217 /nfs/dbraw/zinc/01/72/17/698017217.db2.gz XEGSMLICCCOVQK-MRVPVSSYSA-N 0 0 170.208 0.877 20 30 ACEDRN C[C@@H]1C[C@@H]1CN=Nc1nc[nH]n1 393339673 698017225 /nfs/dbraw/zinc/01/72/25/698017225.db2.gz UWDKXDTUEKJHQO-PHDIDXHHSA-N 0 0 165.200 0.858 20 30 ACEDRN C[C@H]1C[C@H]1CN=Nc1nc[nH]n1 393339675 698017228 /nfs/dbraw/zinc/01/72/28/698017228.db2.gz UWDKXDTUEKJHQO-WDSKDSINSA-N 0 0 165.200 0.858 20 30 ACEDRN C[C@@H]1C[C@H]1CN=Nc1nc[nH]n1 393339674 698017234 /nfs/dbraw/zinc/01/72/34/698017234.db2.gz UWDKXDTUEKJHQO-RITPCOANSA-N 0 0 165.200 0.858 20 30 ACEDRN C=C[C@H](O)C(=O)OCC1CCC1 393340035 698017260 /nfs/dbraw/zinc/01/72/60/698017260.db2.gz XEGSMLICCCOVQK-QMMMGPOBSA-N 0 0 170.208 0.877 20 30 ACEDRN C[C@H]1C[C@@H]1CN=Nc1nc[nH]n1 393339672 698017297 /nfs/dbraw/zinc/01/72/97/698017297.db2.gz UWDKXDTUEKJHQO-NTSWFWBYSA-N 0 0 165.200 0.858 20 30 ACEDRN C=CCOCCOC(=O)C(C)(C)O 393467257 698017677 /nfs/dbraw/zinc/01/76/77/698017677.db2.gz ITVTZORDZKCIFM-UHFFFAOYSA-N 0 0 188.223 0.503 20 30 ACEDRN C=C(C)COC(=O)c1cn[nH]n1 393377099 698017918 /nfs/dbraw/zinc/01/79/18/698017918.db2.gz XCRXERCQEVAMDM-UHFFFAOYSA-N 0 0 167.168 0.538 20 30 ACEDRN C#CCON=C(C)c1ccc(N)nc1 393519574 698018220 /nfs/dbraw/zinc/01/82/20/698018220.db2.gz NXWBZZIPKSGZCG-UHFFFAOYSA-N 0 0 189.218 0.868 20 30 ACEDRN CCOCC(C)=NNC[C@H](C)O 393486707 698018303 /nfs/dbraw/zinc/01/83/03/698018303.db2.gz LHYMWQMTIZMRMU-QMMMGPOBSA-N 0 0 174.244 0.369 20 30 ACEDRN Cc1nc(C)c(C=NNCCO)s1 393472251 698018399 /nfs/dbraw/zinc/01/83/99/698018399.db2.gz QFPOAFDVOCYLCI-UHFFFAOYSA-N 0 0 199.279 0.676 20 30 ACEDRN CCOCC(C)=NNC[C@@H](C)O 393486705 698018437 /nfs/dbraw/zinc/01/84/37/698018437.db2.gz LHYMWQMTIZMRMU-MRVPVSSYSA-N 0 0 174.244 0.369 20 30 ACEDRN CCC(=O)OCCOCCC#N 393490043 698018503 /nfs/dbraw/zinc/01/85/03/698018503.db2.gz SKOXEBCLEKQAGN-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN Cc1ccc(C=NNC[C@@H](C)O)o1 393480935 698018574 /nfs/dbraw/zinc/01/85/74/698018574.db2.gz QPQYFDWPOXKRNO-SSDOTTSWSA-N 0 0 182.223 0.892 20 30 ACEDRN OCCNN=Cc1nccs1 393471048 698018581 /nfs/dbraw/zinc/01/85/81/698018581.db2.gz DYDWGTSPAWEPRH-UHFFFAOYSA-N 0 0 171.225 0.059 20 30 ACEDRN Cc1ccc(C=NNC[C@H](C)O)o1 393480937 698018609 /nfs/dbraw/zinc/01/86/09/698018609.db2.gz QPQYFDWPOXKRNO-ZETCQYMHSA-N 0 0 182.223 0.892 20 30 ACEDRN CC(=NNCCO)c1cccnc1 393541850 698018892 /nfs/dbraw/zinc/01/88/92/698018892.db2.gz FEHLJVDZEFATDT-UHFFFAOYSA-N 0 0 179.223 0.388 20 30 ACEDRN C#CCN(CC#N)C(=O)C(C)(C)F 393564130 698019693 /nfs/dbraw/zinc/01/96/93/698019693.db2.gz MNASVEFBEGKPJK-UHFFFAOYSA-N 0 0 182.198 0.720 20 30 ACEDRN C#CCCN[C@](C)(C(=O)OC)C1CC1 393661952 698020096 /nfs/dbraw/zinc/02/00/96/698020096.db2.gz WJJKOKRIZLCSHQ-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCN[C@@](C)(C(=O)OC)C1CC1 393661950 698020234 /nfs/dbraw/zinc/02/02/34/698020234.db2.gz WJJKOKRIZLCSHQ-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C[C@@H]1CCOC1)=NNCCO 393920593 698028915 /nfs/dbraw/zinc/02/89/15/698028915.db2.gz RMHOVKLSFUOSOB-VIFPVBQESA-N 0 0 186.255 0.371 20 30 ACEDRN C[C@@H](C#N)OCCn1ccccc1=O 393677772 698020743 /nfs/dbraw/zinc/02/07/43/698020743.db2.gz JPFWQAOUMLZEIQ-VIFPVBQESA-N 0 0 192.218 0.777 20 30 ACEDRN C[C@H](C#N)OCCn1ccccc1=O 393677771 698021180 /nfs/dbraw/zinc/02/11/80/698021180.db2.gz JPFWQAOUMLZEIQ-SECBINFHSA-N 0 0 192.218 0.777 20 30 ACEDRN C#CCCCNc1nccc(CO)n1 393684023 698021427 /nfs/dbraw/zinc/02/14/27/698021427.db2.gz LNJDPTUNZLMXPC-UHFFFAOYSA-N 0 0 191.234 0.216 20 30 ACEDRN CON=Cc1c(CO)cnc(C)c1O 393683041 698021517 /nfs/dbraw/zinc/02/15/17/698021517.db2.gz JUZQZMJFWXWISO-UHFFFAOYSA-N 0 0 196.206 0.568 20 30 ACEDRN C=C(C)CCOC(=O)c1nonc1N 393685818 698021667 /nfs/dbraw/zinc/02/16/67/698021667.db2.gz ARUZBEFCZQZDSN-UHFFFAOYSA-N 0 0 197.194 0.775 20 30 ACEDRN C=CCCCC(=O)NCC(=O)NC 393702606 698022298 /nfs/dbraw/zinc/02/22/98/698022298.db2.gz HDTCARWOISYNFI-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](CC)OC 393709263 698022713 /nfs/dbraw/zinc/02/27/13/698022713.db2.gz FEPITQXDVGIMIC-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN C=C(C)COC(=O)CN(C)C(C)=O 393707645 698022724 /nfs/dbraw/zinc/02/27/24/698022724.db2.gz ZRTQLDOJQMSSKN-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN C#CC(=O)N(CCC#N)CCOC 393709084 698022735 /nfs/dbraw/zinc/02/27/35/698022735.db2.gz RUSPCZRYBPHQEK-UHFFFAOYSA-N 0 0 180.207 0.008 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](CC)OC 393709262 698022744 /nfs/dbraw/zinc/02/27/44/698022744.db2.gz FEPITQXDVGIMIC-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN CC#CCOC(=O)C(C)(C)C(N)=O 393710985 698023161 /nfs/dbraw/zinc/02/31/61/698023161.db2.gz KLIVMLIUIJQDOQ-UHFFFAOYSA-N 0 0 183.207 0.064 20 30 ACEDRN C#CCNC(=O)N(CCC)CCO 393711967 698023316 /nfs/dbraw/zinc/02/33/16/698023316.db2.gz QSOFFVMFEDJILT-UHFFFAOYSA-N 0 0 184.239 0.034 20 30 ACEDRN C#CCOCCC(=O)NCC(=C)C 393712167 698023337 /nfs/dbraw/zinc/02/33/37/698023337.db2.gz SEBAWLJOMWDMBI-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@@H]1CCOC1 393712598 698023730 /nfs/dbraw/zinc/02/37/30/698023730.db2.gz VWHIALLKVPDIFU-SFYZADRCSA-N 0 0 183.207 0.868 20 30 ACEDRN C=C(C)COC(=O)C1=COCCO1 393712546 698023739 /nfs/dbraw/zinc/02/37/39/698023739.db2.gz VDOMGERHKBRSHP-UHFFFAOYSA-N 0 0 184.191 0.994 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@H]1CCOC1 393712599 698023802 /nfs/dbraw/zinc/02/38/02/698023802.db2.gz VWHIALLKVPDIFU-YUMQZZPRSA-N 0 0 183.207 0.868 20 30 ACEDRN CC[C@@H](O)CNN=Cc1cncs1 393713006 698023847 /nfs/dbraw/zinc/02/38/47/698023847.db2.gz ZYYKSKVWADLSKY-SSDOTTSWSA-N 0 0 199.279 0.838 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@@H]1CCOC1 393712596 698023903 /nfs/dbraw/zinc/02/39/03/698023903.db2.gz VWHIALLKVPDIFU-HTQZYQBOSA-N 0 0 183.207 0.868 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@H]1CCOC1 393712597 698023953 /nfs/dbraw/zinc/02/39/53/698023953.db2.gz VWHIALLKVPDIFU-JGVFFNPUSA-N 0 0 183.207 0.868 20 30 ACEDRN CC[C@H](O)CNN=Cc1cncs1 393713008 698023973 /nfs/dbraw/zinc/02/39/73/698023973.db2.gz ZYYKSKVWADLSKY-ZETCQYMHSA-N 0 0 199.279 0.838 20 30 ACEDRN C#CCCCNC(=O)[C@H](CC)CO 393715952 698024481 /nfs/dbraw/zinc/02/44/81/698024481.db2.gz SASCGZRUGXMMFM-SECBINFHSA-N 0 0 183.251 0.535 20 30 ACEDRN C#CCNC(=O)N(C)CC[C@H](C)O 393715497 698024509 /nfs/dbraw/zinc/02/45/09/698024509.db2.gz OGPPCILGKVSSTJ-QMMMGPOBSA-N 0 0 184.239 0.032 20 30 ACEDRN COC[C@H](C)NN=Cc1ccc[nH]1 393716709 698024512 /nfs/dbraw/zinc/02/45/12/698024512.db2.gz UTXRQPWGMFCWKM-QMMMGPOBSA-N 0 0 181.239 0.973 20 30 ACEDRN C#CCON=C(C)COCCOC 393716101 698024618 /nfs/dbraw/zinc/02/46/18/698024618.db2.gz RFJAYLOPORQBRL-UHFFFAOYSA-N 0 0 185.223 0.675 20 30 ACEDRN COC[C@@H](C)NN=Cc1ccc[nH]1 393716708 698024643 /nfs/dbraw/zinc/02/46/43/698024643.db2.gz UTXRQPWGMFCWKM-MRVPVSSYSA-N 0 0 181.239 0.973 20 30 ACEDRN COCCCC(C)=NOCC(N)=O 393716385 698024647 /nfs/dbraw/zinc/02/46/47/698024647.db2.gz SPBWMBNSYOFHLP-UHFFFAOYSA-N 0 0 188.227 0.291 20 30 ACEDRN C=CCNC(=O)c1nccn1CC 393716568 698024664 /nfs/dbraw/zinc/02/46/64/698024664.db2.gz VTSPSAMIMHAKBE-UHFFFAOYSA-N 0 0 179.223 0.819 20 30 ACEDRN C#CCCCNC(=O)[C@@H](CC)CO 393715953 698024695 /nfs/dbraw/zinc/02/46/95/698024695.db2.gz SASCGZRUGXMMFM-VIFPVBQESA-N 0 0 183.251 0.535 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)N1CCC1 393715946 698024700 /nfs/dbraw/zinc/02/47/00/698024700.db2.gz RWNUJJSYHBKCGI-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN C#CCNC(=O)N(C)CC[C@@H](C)O 393715496 698024758 /nfs/dbraw/zinc/02/47/58/698024758.db2.gz OGPPCILGKVSSTJ-MRVPVSSYSA-N 0 0 184.239 0.032 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)N1CCC1 393715945 698024777 /nfs/dbraw/zinc/02/47/77/698024777.db2.gz RWNUJJSYHBKCGI-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN C=CCCOC(=O)COCCOC 393717662 698024996 /nfs/dbraw/zinc/02/49/96/698024996.db2.gz YXWUSJHXYQUVCN-UHFFFAOYSA-N 0 0 188.223 0.769 20 30 ACEDRN COCCC(COC)=NNC1CC1 393718960 698025472 /nfs/dbraw/zinc/02/54/72/698025472.db2.gz HOGOFOXZRZGIQE-UHFFFAOYSA-N 0 0 186.255 0.777 20 30 ACEDRN CC(=NOCC(N)=O)c1nccs1 393718964 698025749 /nfs/dbraw/zinc/02/57/49/698025749.db2.gz HQWNHEVGIHBERJ-UHFFFAOYSA-N 0 0 199.235 0.369 20 30 ACEDRN C#CCC(C)(C)C(=O)N(C)CCO 393718907 698025781 /nfs/dbraw/zinc/02/57/81/698025781.db2.gz GXIGHGVXTVBXCL-UHFFFAOYSA-N 0 0 183.251 0.487 20 30 ACEDRN C=C(C)CONC(N)=CC(=O)NC 393719153 698025833 /nfs/dbraw/zinc/02/58/33/698025833.db2.gz KBJVPZWXTHSBGQ-UHFFFAOYSA-N 0 0 185.227 0.197 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1ccon1 393720629 698026062 /nfs/dbraw/zinc/02/60/62/698026062.db2.gz RTNKRCGMWSSOKZ-SSDOTTSWSA-N 0 0 183.163 0.265 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1ccon1 393720630 698026067 /nfs/dbraw/zinc/02/60/67/698026067.db2.gz RTNKRCGMWSSOKZ-ZETCQYMHSA-N 0 0 183.163 0.265 20 30 ACEDRN C#CCN(CC#CC)C(=O)COC 393720334 698026091 /nfs/dbraw/zinc/02/60/91/698026091.db2.gz QRTWTMCQZBHSTG-UHFFFAOYSA-N 0 0 179.219 0.118 20 30 ACEDRN COC[C@@H](C)C(C)=NOCC(N)=O 393719968 698026096 /nfs/dbraw/zinc/02/60/96/698026096.db2.gz FVSWGZFEXVEVAW-ZCFIWIBFSA-N 0 0 188.227 0.147 20 30 ACEDRN CN(CC(F)F)C(=O)NCCC#N 393720683 698026237 /nfs/dbraw/zinc/02/62/37/698026237.db2.gz SJXKZBSYCFLFQD-UHFFFAOYSA-N 0 0 191.181 0.807 20 30 ACEDRN COC[C@H](C)C(C)=NOCC(N)=O 393719967 698026362 /nfs/dbraw/zinc/02/63/62/698026362.db2.gz FVSWGZFEXVEVAW-LURJTMIESA-N 0 0 188.227 0.147 20 30 ACEDRN CON(CC#N)CC1CCOCC1 393723146 698026900 /nfs/dbraw/zinc/02/69/00/698026900.db2.gz LDNMROZJEXVUFG-UHFFFAOYSA-N 0 0 184.239 0.800 20 30 ACEDRN C#CC(C)(C)NC(=O)COC(F)F 393722097 698026959 /nfs/dbraw/zinc/02/69/59/698026959.db2.gz GOZOZGXAVWQOBK-UHFFFAOYSA-N 0 0 191.177 0.754 20 30 ACEDRN C#CCOC(=O)CCCC(=O)NC 393721520 698026996 /nfs/dbraw/zinc/02/69/96/698026996.db2.gz WYNUFPKIWGUYHT-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CCCCN[C@@]1(C)CCOC1=O 393725592 698027338 /nfs/dbraw/zinc/02/73/38/698027338.db2.gz YVJXUCKYGFCKEC-JTQLQIEISA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCCCN[C@]1(C)CCOC1=O 393725593 698027364 /nfs/dbraw/zinc/02/73/64/698027364.db2.gz YVJXUCKYGFCKEC-SNVBAGLBSA-N 0 0 181.235 0.695 20 30 ACEDRN C=CCn1c(C)nnc1N(C)OC 393725768 698027746 /nfs/dbraw/zinc/02/77/46/698027746.db2.gz PNIJISXBGOHASD-UHFFFAOYSA-N 0 0 182.227 0.770 20 30 ACEDRN CC(=NNCCO)c1ccccn1 393917788 698027976 /nfs/dbraw/zinc/02/79/76/698027976.db2.gz MZJXWECBDQUTJE-UHFFFAOYSA-N 0 0 179.223 0.388 20 30 ACEDRN CC(CCCO)=NN1CCOCC1 393900099 698027981 /nfs/dbraw/zinc/02/79/81/698027981.db2.gz DJKMXSRKVKXGLZ-UHFFFAOYSA-N 0 0 186.255 0.467 20 30 ACEDRN C[C@@H](O)CNN=Cc1cccn1C 393909139 698028058 /nfs/dbraw/zinc/02/80/58/698028058.db2.gz AESSJABSDRRXOQ-MRVPVSSYSA-N 0 0 181.239 0.329 20 30 ACEDRN C[C@H](O)CNN=Cc1cccn1C 393909140 698028069 /nfs/dbraw/zinc/02/80/69/698028069.db2.gz AESSJABSDRRXOQ-QMMMGPOBSA-N 0 0 181.239 0.329 20 30 ACEDRN CCCNN=Cc1ccn(C)n1 393908494 698028164 /nfs/dbraw/zinc/02/81/64/698028164.db2.gz KPSBMJVWNWDLRQ-UHFFFAOYSA-N 0 0 166.228 0.754 20 30 ACEDRN C[C@@H]1SCCC1=NOCC(N)=O 393912152 698028182 /nfs/dbraw/zinc/02/81/82/698028182.db2.gz ORYGOUAXLHFOFF-YFKPBYRVSA-N 0 0 188.252 0.370 20 30 ACEDRN CCOCCON=C1COC1 393910014 698028202 /nfs/dbraw/zinc/02/82/02/698028202.db2.gz RXJOWVXBPHCXLK-UHFFFAOYSA-N 0 0 159.185 0.426 20 30 ACEDRN N#Cc1csc(C=NNCCO)c1 393912860 698028206 /nfs/dbraw/zinc/02/82/06/698028206.db2.gz WBJFSHSKDQKRHI-UHFFFAOYSA-N 0 0 195.247 0.536 20 30 ACEDRN C[C@H]1SCCC1=NOCC(N)=O 393912150 698028306 /nfs/dbraw/zinc/02/83/06/698028306.db2.gz ORYGOUAXLHFOFF-RXMQYKEDSA-N 0 0 188.252 0.370 20 30 ACEDRN Cc1ccc(C=NNCCO)s1 393902578 698028323 /nfs/dbraw/zinc/02/83/23/698028323.db2.gz BIFBWZLNAHIZJT-UHFFFAOYSA-N 0 0 184.264 0.972 20 30 ACEDRN Cn1ncc(C=NOCC(F)F)n1 393936515 698028594 /nfs/dbraw/zinc/02/85/94/698028594.db2.gz RFWYJZMXIMIORO-UHFFFAOYSA-N 0 0 190.153 0.431 20 30 ACEDRN C[C@]1(C=NNCCO)CCCS1 393924684 698028607 /nfs/dbraw/zinc/02/86/07/698028607.db2.gz QLINFPMEIPKRLQ-MRVPVSSYSA-N 0 0 188.296 0.840 20 30 ACEDRN CC(=NNCCO)[C@@H]1CCCOC1 393924080 698028628 /nfs/dbraw/zinc/02/86/28/698028628.db2.gz YLRIPFYROKSKJL-SECBINFHSA-N 0 0 186.255 0.371 20 30 ACEDRN CC(C[C@H]1CCOC1)=NNCCO 393920592 698028670 /nfs/dbraw/zinc/02/86/70/698028670.db2.gz RMHOVKLSFUOSOB-SECBINFHSA-N 0 0 186.255 0.371 20 30 ACEDRN CC(=NNCCO)[C@H]1CCCOC1 393924082 698028705 /nfs/dbraw/zinc/02/87/05/698028705.db2.gz YLRIPFYROKSKJL-VIFPVBQESA-N 0 0 186.255 0.371 20 30 ACEDRN C[C@@]1(C=NNCCO)CCCS1 393924685 698028732 /nfs/dbraw/zinc/02/87/32/698028732.db2.gz QLINFPMEIPKRLQ-QMMMGPOBSA-N 0 0 188.296 0.840 20 30 ACEDRN N#Cc1ccc(C=NNCCO)s1 393941602 698028913 /nfs/dbraw/zinc/02/89/13/698028913.db2.gz YEDXMHVUCUARPR-UHFFFAOYSA-N 0 0 195.247 0.536 20 30 ACEDRN CCON=Cc1cnn(C)c1N 393973947 698029182 /nfs/dbraw/zinc/02/91/82/698029182.db2.gz UELVQZBVDYPOTM-UHFFFAOYSA-N 0 0 168.200 0.373 20 30 ACEDRN Cc1ncc(C=NNCCO)s1 393950700 698029250 /nfs/dbraw/zinc/02/92/50/698029250.db2.gz WMYNMXZSYKSHMT-UHFFFAOYSA-N 0 0 185.252 0.367 20 30 ACEDRN Cc1ncccc1C=NNCCO 393950390 698029258 /nfs/dbraw/zinc/02/92/58/698029258.db2.gz WBDCXDDBCMWCRL-UHFFFAOYSA-N 0 0 179.223 0.306 20 30 ACEDRN C#CCN(CC#N)C(=O)C(C)(F)F 393952395 698029292 /nfs/dbraw/zinc/02/92/92/698029292.db2.gz ZQCZKXNPGTXQOL-UHFFFAOYSA-N 0 0 186.161 0.627 20 30 ACEDRN C=CCCCC(=O)N[C@@H]1CC[C@H]1O 393947395 698029261 /nfs/dbraw/zinc/02/92/61/698029261.db2.gz SRWHYXPLNYHTJY-RKDXNWHRSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@H]1CCCO1 394275727 698029749 /nfs/dbraw/zinc/02/97/49/698029749.db2.gz AKZIMDLRCCTBTN-HTQZYQBOSA-N 0 0 186.207 0.256 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@H]1CCCO1 394275734 698029926 /nfs/dbraw/zinc/02/99/26/698029926.db2.gz AKZIMDLRCCTBTN-SFYZADRCSA-N 0 0 186.207 0.256 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@@H]1CCCO1 394275735 698029929 /nfs/dbraw/zinc/02/99/29/698029929.db2.gz AKZIMDLRCCTBTN-YUMQZZPRSA-N 0 0 186.207 0.256 20 30 ACEDRN C#CCN(C)C(=O)C(C)(C)OCC 394929255 698032233 /nfs/dbraw/zinc/03/22/33/698032233.db2.gz LSOJEDNJPDAFTO-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CC(=O)NC[C@H](C)CCCO 395102333 698033013 /nfs/dbraw/zinc/03/30/13/698033013.db2.gz NAPKJIQWILYGOE-MRVPVSSYSA-N 0 0 169.224 0.144 20 30 ACEDRN C#C[C@@H](C)NCc1ccnc(OC)n1 395110515 698033018 /nfs/dbraw/zinc/03/30/18/698033018.db2.gz BLOMSPXJJURAQU-MRVPVSSYSA-N 0 0 191.234 0.597 20 30 ACEDRN C#CC(=O)NC[C@@H](C)CCCO 395102335 698033025 /nfs/dbraw/zinc/03/30/25/698033025.db2.gz NAPKJIQWILYGOE-QMMMGPOBSA-N 0 0 169.224 0.144 20 30 ACEDRN C#C[C@H](C)NCc1ccnc(OC)n1 395110516 698033038 /nfs/dbraw/zinc/03/30/38/698033038.db2.gz BLOMSPXJJURAQU-QMMMGPOBSA-N 0 0 191.234 0.597 20 30 ACEDRN C#C[C@@](C)(CC)NCc1nncn1C 395218985 698033606 /nfs/dbraw/zinc/03/36/06/698033606.db2.gz NEXSOQZHHKLUIL-JTQLQIEISA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@](C)(CC)NCc1nncn1C 395218986 698033696 /nfs/dbraw/zinc/03/36/96/698033696.db2.gz NEXSOQZHHKLUIL-SNVBAGLBSA-N 0 0 192.266 0.707 20 30 ACEDRN C#C[C@](C)(CC)NCC(=O)OC 395229242 698033808 /nfs/dbraw/zinc/03/38/08/698033808.db2.gz QTARLNHPSGXLQJ-SECBINFHSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@@](C)(CC)NCC(=O)OC 395229243 698033868 /nfs/dbraw/zinc/03/38/68/698033868.db2.gz QTARLNHPSGXLQJ-VIFPVBQESA-N 0 0 169.224 0.551 20 30 ACEDRN COCC(COC)N(C)CCC#N 395502833 698034360 /nfs/dbraw/zinc/03/43/60/698034360.db2.gz LOLYAVCRUWQWSH-UHFFFAOYSA-N 0 0 186.255 0.493 20 30 ACEDRN C=CCONC(=O)CCCCO 395639669 698034927 /nfs/dbraw/zinc/03/49/27/698034927.db2.gz CNVOUZMVUHUYAA-UHFFFAOYSA-N 0 0 173.212 0.383 20 30 ACEDRN C=CCONC(=O)/C=C\C 395670885 698035126 /nfs/dbraw/zinc/03/51/26/698035126.db2.gz ZSODUTRBJCQRCA-HYXAFXHYSA-N 0 0 141.170 0.796 20 30 ACEDRN C#CCCCNC(=O)c1ccncn1 396444677 698036357 /nfs/dbraw/zinc/03/63/57/698036357.db2.gz OJFJFUQPJNDTSX-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN C#CC(=O)NCC[C@H](C)CCO 397813717 698039773 /nfs/dbraw/zinc/03/97/73/698039773.db2.gz KBWCRGZDWLTGON-QMMMGPOBSA-N 0 0 169.224 0.144 20 30 ACEDRN C#CC(=O)NCC[C@@H](C)CCO 397813712 698039813 /nfs/dbraw/zinc/03/98/13/698039813.db2.gz KBWCRGZDWLTGON-MRVPVSSYSA-N 0 0 169.224 0.144 20 30 ACEDRN CN(CCC#N)CC[S@](C)=O 399937048 698044019 /nfs/dbraw/zinc/04/40/19/698044019.db2.gz MCXVAUBJGSMXGE-NSHDSACASA-N 0 0 174.269 0.210 20 30 ACEDRN CN(CCC#N)CC[S@@](C)=O 399937047 698044026 /nfs/dbraw/zinc/04/40/26/698044026.db2.gz MCXVAUBJGSMXGE-LLVKDONJSA-N 0 0 174.269 0.210 20 30 ACEDRN CN(CCC#N)Cc1cnsn1 399913959 698044191 /nfs/dbraw/zinc/04/41/91/698044191.db2.gz BYAVHGNRDKMINJ-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN CCN(CC#N)Cc1cnsn1 399925072 698044199 /nfs/dbraw/zinc/04/41/99/698044199.db2.gz HEIHIBLTGVYJDE-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN C=CC[S@@](=O)CC(=O)NCCC 526867028 698044308 /nfs/dbraw/zinc/04/43/08/698044308.db2.gz TULBQMWGMZSSLE-GFCCVEGCSA-N 0 0 189.280 0.447 20 30 ACEDRN C=CC[S@](=O)CCCO 526866307 698044333 /nfs/dbraw/zinc/04/43/33/698044333.db2.gz JVAWCQMSODYDEF-VIFPVBQESA-N 0 0 148.227 0.304 20 30 ACEDRN C=CC[S@@](=O)CCCO 526866306 698044374 /nfs/dbraw/zinc/04/43/74/698044374.db2.gz JVAWCQMSODYDEF-SECBINFHSA-N 0 0 148.227 0.304 20 30 ACEDRN C=CC[S@](=O)CC(=O)NCCC 526867029 698044427 /nfs/dbraw/zinc/04/44/27/698044427.db2.gz TULBQMWGMZSSLE-LBPRGKRZSA-N 0 0 189.280 0.447 20 30 ACEDRN C#CC(=O)N[C@]1(C)CC1(C)C 606244449 698045246 /nfs/dbraw/zinc/04/52/46/698045246.db2.gz ZCGCCZALBJDNDR-SECBINFHSA-N 0 0 151.209 0.924 20 30 ACEDRN C=C1CN(C(=O)C(F)F)C1 606244324 698045259 /nfs/dbraw/zinc/04/52/59/698045259.db2.gz XGXLQJKKFKEREK-UHFFFAOYSA-N 0 0 147.124 0.650 20 30 ACEDRN C#CC(=O)N1CC[C@@H](F)C1 606243246 698045305 /nfs/dbraw/zinc/04/53/05/698045305.db2.gz IGJUVLWZHLLQFT-ZCFIWIBFSA-N 0 0 141.145 0.190 20 30 ACEDRN C#CC(=O)N[C@@]1(C)CC1(C)C 606244450 698045334 /nfs/dbraw/zinc/04/53/34/698045334.db2.gz ZCGCCZALBJDNDR-VIFPVBQESA-N 0 0 151.209 0.924 20 30 ACEDRN CC(C)(O)C(=O)N1CCC[C@H](C#N)C1 606270965 698050193 /nfs/dbraw/zinc/05/01/93/698050193.db2.gz NAWFDGZAZPCCAS-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C#CC(=O)N1CCC=C(F)C1 606245004 698045359 /nfs/dbraw/zinc/04/53/59/698045359.db2.gz XHIMZAGOSGKIFB-UHFFFAOYSA-N 0 0 153.156 0.705 20 30 ACEDRN C#CC(=O)N1CC[C@H](F)C1 606243241 698045451 /nfs/dbraw/zinc/04/54/51/698045451.db2.gz IGJUVLWZHLLQFT-LURJTMIESA-N 0 0 141.145 0.190 20 30 ACEDRN C#CC(=O)N1CCC[C@H](C#N)C1 606248774 698045656 /nfs/dbraw/zinc/04/56/56/698045656.db2.gz VPUUJGXCTPTAHZ-MRVPVSSYSA-N 0 0 162.192 0.382 20 30 ACEDRN C#CC(=O)NCC1=CCCC1 606246347 698045668 /nfs/dbraw/zinc/04/56/68/698045668.db2.gz QPCGFYPIQSRIBL-UHFFFAOYSA-N 0 0 149.193 0.846 20 30 ACEDRN N#CCC(=O)NC1CSC1 606246000 698045680 /nfs/dbraw/zinc/04/56/80/698045680.db2.gz UWXJLMVZKTWBLE-UHFFFAOYSA-N 0 0 156.210 0.132 20 30 ACEDRN C#CC(=O)N1CCC(C#C)CC1 606247977 698045727 /nfs/dbraw/zinc/04/57/27/698045727.db2.gz RYRVUQAOXFWIBI-UHFFFAOYSA-N 0 0 161.204 0.491 20 30 ACEDRN C#CC(=O)N1CCC[C@H](F)C1 606245290 698045795 /nfs/dbraw/zinc/04/57/95/698045795.db2.gz OWFWVURMFGIHOX-ZETCQYMHSA-N 0 0 155.172 0.580 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)C#N)C1 606246382 698045826 /nfs/dbraw/zinc/04/58/26/698045826.db2.gz VQDYMICEKYNGFF-SSDOTTSWSA-N 0 0 150.181 0.544 20 30 ACEDRN C#CCCn1nc(C)oc1=O 606245673 698045867 /nfs/dbraw/zinc/04/58/67/698045867.db2.gz SGJIUKCTXZOODF-UHFFFAOYSA-N 0 0 152.153 0.168 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)C#N)C1 606246383 698045898 /nfs/dbraw/zinc/04/58/98/698045898.db2.gz VQDYMICEKYNGFF-ZETCQYMHSA-N 0 0 150.181 0.544 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](C#N)C1 606248775 698045943 /nfs/dbraw/zinc/04/59/43/698045943.db2.gz VPUUJGXCTPTAHZ-QMMMGPOBSA-N 0 0 162.192 0.382 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](F)C1 606245289 698045975 /nfs/dbraw/zinc/04/59/75/698045975.db2.gz OWFWVURMFGIHOX-SSDOTTSWSA-N 0 0 155.172 0.580 20 30 ACEDRN C=C1CN(C(=O)C(C)(C)C#N)C1 606249780 698046324 /nfs/dbraw/zinc/04/63/24/698046324.db2.gz XQRXXHHWRZZVGP-UHFFFAOYSA-N 0 0 164.208 0.935 20 30 ACEDRN C[C@H](C#N)C(=O)NC1CSC1 606250876 698046432 /nfs/dbraw/zinc/04/64/32/698046432.db2.gz IBIHLUIOGGRZMI-RXMQYKEDSA-N 0 0 170.237 0.378 20 30 ACEDRN C#CC(=O)N1CC[C@H](SC)C1 606250002 698046438 /nfs/dbraw/zinc/04/64/38/698046438.db2.gz ITQNLIYWBJPUIY-ZETCQYMHSA-N 0 0 169.249 0.584 20 30 ACEDRN C#CCCN1CCOC[C@H]1C#N 606249577 698046441 /nfs/dbraw/zinc/04/64/41/698046441.db2.gz HVRNHWBOHORGRY-SECBINFHSA-N 0 0 164.208 0.234 20 30 ACEDRN C#CC(=O)N1CC[C@@H](SC)C1 606250001 698046585 /nfs/dbraw/zinc/04/65/85/698046585.db2.gz ITQNLIYWBJPUIY-SSDOTTSWSA-N 0 0 169.249 0.584 20 30 ACEDRN C#CCCN1CCOC[C@@H]1C#N 606249579 698046597 /nfs/dbraw/zinc/04/65/97/698046597.db2.gz HVRNHWBOHORGRY-VIFPVBQESA-N 0 0 164.208 0.234 20 30 ACEDRN C#CC(=O)N1CCC=C(Cl)C1 606250234 698046651 /nfs/dbraw/zinc/04/66/51/698046651.db2.gz QMMIQCGXGHJJBG-UHFFFAOYSA-N 0 0 169.611 0.975 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1CSC1 606250877 698046659 /nfs/dbraw/zinc/04/66/59/698046659.db2.gz IBIHLUIOGGRZMI-YFKPBYRVSA-N 0 0 170.237 0.378 20 30 ACEDRN C#CC(=O)N1CCCC(F)(F)C1 606252324 698046907 /nfs/dbraw/zinc/04/69/07/698046907.db2.gz UGAXNNNNUIANOZ-UHFFFAOYSA-N 0 0 173.162 0.877 20 30 ACEDRN N#CCC(=O)N1CCC[C@@H](C#N)C1 606254531 698047187 /nfs/dbraw/zinc/04/71/87/698047187.db2.gz WUFQIGBMCSXLLQ-QMMMGPOBSA-N 0 0 177.207 0.662 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccsn1 606255049 698047217 /nfs/dbraw/zinc/04/72/17/698047217.db2.gz YWUDHKYMUHZCPT-ZCFIWIBFSA-N 0 0 180.232 0.895 20 30 ACEDRN C#CC(=O)N1CC[C@H](C)[C@@H](CO)C1 606256503 698047248 /nfs/dbraw/zinc/04/72/48/698047248.db2.gz PPMAVYBNYITQLH-DTWKUNHWSA-N 0 0 181.235 0.097 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccsn1 606255048 698047313 /nfs/dbraw/zinc/04/73/13/698047313.db2.gz YWUDHKYMUHZCPT-LURJTMIESA-N 0 0 180.232 0.895 20 30 ACEDRN C#CC(=O)NC1CCC(OC)CC1 606256369 698047337 /nfs/dbraw/zinc/04/73/37/698047337.db2.gz NWSRCKFGSRRTLT-UHFFFAOYSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CC(=O)N1C[C@H](CC)OC[C@H]1C 606256306 698047345 /nfs/dbraw/zinc/04/73/45/698047345.db2.gz ILAQZRDLIYIQKV-BDAKNGLRSA-N 0 0 181.235 0.646 20 30 ACEDRN N#CCC(=O)N1CCC[C@H](C#N)C1 606254527 698047422 /nfs/dbraw/zinc/04/74/22/698047422.db2.gz WUFQIGBMCSXLLQ-MRVPVSSYSA-N 0 0 177.207 0.662 20 30 ACEDRN C#CC(=O)N1CCC[C@](O)(CC)C1 606255423 698047472 /nfs/dbraw/zinc/04/74/72/698047472.db2.gz JYABKHIKIKOBIU-SNVBAGLBSA-N 0 0 181.235 0.383 20 30 ACEDRN C#CC(=O)N1CC[C@H](C)[C@H](CO)C1 606256504 698047487 /nfs/dbraw/zinc/04/74/87/698047487.db2.gz PPMAVYBNYITQLH-IUCAKERBSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)N1C[C@H](CC)OC[C@@H]1C 606256308 698047492 /nfs/dbraw/zinc/04/74/92/698047492.db2.gz ILAQZRDLIYIQKV-IUCAKERBSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CC(=O)N1C[C@@H](CC)OC[C@H]1C 606256309 698047496 /nfs/dbraw/zinc/04/74/96/698047496.db2.gz ILAQZRDLIYIQKV-RKDXNWHRSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CC(=O)N1C[C@@H](CC)OC[C@@H]1C 606256307 698047511 /nfs/dbraw/zinc/04/75/11/698047511.db2.gz ILAQZRDLIYIQKV-DTWKUNHWSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C)[C@H](CO)C1 606256419 698047515 /nfs/dbraw/zinc/04/75/15/698047515.db2.gz PPMAVYBNYITQLH-BDAKNGLRSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)N1CC[C@@H](C)[C@@H](CO)C1 606256505 698047529 /nfs/dbraw/zinc/04/75/29/698047529.db2.gz PPMAVYBNYITQLH-RKDXNWHRSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)N1CCC[C@@](O)(CC)C1 606255422 698047584 /nfs/dbraw/zinc/04/75/84/698047584.db2.gz JYABKHIKIKOBIU-JTQLQIEISA-N 0 0 181.235 0.383 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)[C@@](C)(CO)C1 606256590 698047757 /nfs/dbraw/zinc/04/77/57/698047757.db2.gz ZWIVHLJMQXXHGP-PSASIEDQSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)N1C[C@H](C)[C@](C)(CO)C1 606256593 698047905 /nfs/dbraw/zinc/04/79/05/698047905.db2.gz ZWIVHLJMQXXHGP-WPRPVWTQSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)N1C[C@H](C)[C@@](C)(CO)C1 606256592 698047954 /nfs/dbraw/zinc/04/79/54/698047954.db2.gz ZWIVHLJMQXXHGP-WCBMZHEXSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)NC1Cc2ccccc2C1 606258588 698047965 /nfs/dbraw/zinc/04/79/65/698047965.db2.gz SJUDULFCHXNGFG-UHFFFAOYSA-N 0 0 185.226 0.903 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)[C@](C)(CO)C1 606256591 698048086 /nfs/dbraw/zinc/04/80/86/698048086.db2.gz ZWIVHLJMQXXHGP-SCZZXKLOSA-N 0 0 181.235 0.097 20 30 ACEDRN C#CC(=O)NCc1ccc(C)c(C)n1 606260309 698048223 /nfs/dbraw/zinc/04/82/23/698048223.db2.gz XTVHSQSSIUPVJR-UHFFFAOYSA-N 0 0 188.230 0.948 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccnnc1C 606260884 698048286 /nfs/dbraw/zinc/04/82/86/698048286.db2.gz OIMZQNNQIZLAFZ-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN CC(C)(C#N)C(=O)NC1CSC1 606260169 698048298 /nfs/dbraw/zinc/04/82/98/698048298.db2.gz XNPVHYQJQREJAS-UHFFFAOYSA-N 0 0 184.264 0.768 20 30 ACEDRN C#CC(=O)NCc1cnc(C)cc1C 606260814 698048312 /nfs/dbraw/zinc/04/83/12/698048312.db2.gz UUEXCIXGVBLXIW-UHFFFAOYSA-N 0 0 188.230 0.948 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccnnc1C 606260885 698048426 /nfs/dbraw/zinc/04/84/26/698048426.db2.gz OIMZQNNQIZLAFZ-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN N#CCNC(=O)C#Cc1ccccc1 606259196 698048463 /nfs/dbraw/zinc/04/84/63/698048463.db2.gz OOVBMHCXNCBGJT-UHFFFAOYSA-N 0 0 184.198 0.678 20 30 ACEDRN C#CC(=O)NCc1cccc(C#N)c1 606259236 698048524 /nfs/dbraw/zinc/04/85/24/698048524.db2.gz VCWOKFFUFADAED-UHFFFAOYSA-N 0 0 184.198 0.808 20 30 ACEDRN C#CC(=O)Nc1ccc(=O)n(CC)c1 606262153 698048586 /nfs/dbraw/zinc/04/85/86/698048586.db2.gz XKVCEJUAIWHVLL-UHFFFAOYSA-N 0 0 190.202 0.440 20 30 ACEDRN Cc1oncc1Cn1cnc(C#N)n1 606261028 698048600 /nfs/dbraw/zinc/04/86/00/698048600.db2.gz PBVLDZZWCAOUJY-UHFFFAOYSA-N 0 0 189.178 0.495 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@H](C#N)C1 606263562 698048758 /nfs/dbraw/zinc/04/87/58/698048758.db2.gz VUSNSZUHTSYPKY-DTWKUNHWSA-N 0 0 191.234 0.908 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cc(C)n[nH]1 606263390 698048786 /nfs/dbraw/zinc/04/87/86/698048786.db2.gz FQOMVQYWLHJUGS-UHFFFAOYSA-N 0 0 191.234 0.860 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H](C#N)C1 606263561 698048844 /nfs/dbraw/zinc/04/88/44/698048844.db2.gz VUSNSZUHTSYPKY-BDAKNGLRSA-N 0 0 191.234 0.908 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H](C#N)C1 606263563 698048866 /nfs/dbraw/zinc/04/88/66/698048866.db2.gz VUSNSZUHTSYPKY-IUCAKERBSA-N 0 0 191.234 0.908 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@H](C#N)C1 606263564 698048792 /nfs/dbraw/zinc/04/87/92/698048792.db2.gz VUSNSZUHTSYPKY-RKDXNWHRSA-N 0 0 191.234 0.908 20 30 ACEDRN C#CC(=O)N1CCN(C2CCC2)CC1 606265675 698048987 /nfs/dbraw/zinc/04/89/87/698048987.db2.gz PPHORPJAFNPEPY-UHFFFAOYSA-N 0 0 192.262 0.316 20 30 ACEDRN C#CCNC(=O)[C@H]1CC12CCOCC2 606265846 698049048 /nfs/dbraw/zinc/04/90/48/698049048.db2.gz GNQDBPGCTCRQPL-SECBINFHSA-N 0 0 193.246 0.553 20 30 ACEDRN C#CCNC(=O)[C@@H]1CC12CCOCC2 606265847 698049151 /nfs/dbraw/zinc/04/91/51/698049151.db2.gz GNQDBPGCTCRQPL-VIFPVBQESA-N 0 0 193.246 0.553 20 30 ACEDRN C#CC(C)(C)NC(=O)c1noc(C)n1 606266957 698049704 /nfs/dbraw/zinc/04/97/04/698049704.db2.gz MIRUEMGGZNDQDF-UHFFFAOYSA-N 0 0 193.206 0.520 20 30 ACEDRN C#CCN1CCC[C@H](NC(=O)NC)C1 606270091 698050111 /nfs/dbraw/zinc/05/01/11/698050111.db2.gz VMWGWFQBRMWHGQ-VIFPVBQESA-N 0 0 195.266 0.013 20 30 ACEDRN C#CC1CCN(C(=O)C(C)(C)O)CC1 606269453 698050154 /nfs/dbraw/zinc/05/01/54/698050154.db2.gz KHANTVBXYJRLRD-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)(O)C(=O)N1CCC[C@@H](C#N)C1 606270966 698050201 /nfs/dbraw/zinc/05/02/01/698050201.db2.gz NAWFDGZAZPCCAS-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)(O)C(=O)N1CCC(C#N)CC1 606270838 698050228 /nfs/dbraw/zinc/05/02/28/698050228.db2.gz GJGLNCIVNZKREE-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN C#CCN1CCC[C@@H](NC(=O)NC)C1 606270090 698050307 /nfs/dbraw/zinc/05/03/07/698050307.db2.gz VMWGWFQBRMWHGQ-SECBINFHSA-N 0 0 195.266 0.013 20 30 ACEDRN C#CC(=O)N1CC(F)(F)C(F)(F)C1 606268630 698050428 /nfs/dbraw/zinc/05/04/28/698050428.db2.gz QYWBGHZOXRJYAW-UHFFFAOYSA-N 0 0 195.115 0.732 20 30 ACEDRN CC(C)(C#N)NC(=O)C1=COCCO1 606269553 698050473 /nfs/dbraw/zinc/05/04/73/698050473.db2.gz BADNHMZPJWWNQJ-UHFFFAOYSA-N 0 0 196.206 0.293 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1=COCCO1 701175953 698052350 /nfs/dbraw/zinc/05/23/50/698052350.db2.gz ZPDXOWBJIAMJFJ-SSDOTTSWSA-N 0 0 196.206 0.150 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1=COCCO1 701175843 698052363 /nfs/dbraw/zinc/05/23/63/698052363.db2.gz YURPWOHDVSFLMF-SSDOTTSWSA-N 0 0 196.206 0.293 20 30 ACEDRN N#CC1(NC(=O)C2=COCCO2)CC1 701167654 698052367 /nfs/dbraw/zinc/05/23/67/698052367.db2.gz XLPRTOOADXYZLE-UHFFFAOYSA-N 0 0 194.190 0.047 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1=COCCO1 701175845 698052374 /nfs/dbraw/zinc/05/23/74/698052374.db2.gz YURPWOHDVSFLMF-ZETCQYMHSA-N 0 0 196.206 0.293 20 30 ACEDRN COCCN(CC#N)C(=O)C=C(C)C 701167625 698052394 /nfs/dbraw/zinc/05/23/94/698052394.db2.gz WDAJUAZVUNSZMJ-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1=COCCO1 701167240 698052402 /nfs/dbraw/zinc/05/24/02/698052402.db2.gz SVHVSJWSVRJYIB-SSDOTTSWSA-N 0 0 196.206 0.293 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1=COCCO1 701175954 698052408 /nfs/dbraw/zinc/05/24/08/698052408.db2.gz ZPDXOWBJIAMJFJ-ZETCQYMHSA-N 0 0 196.206 0.150 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1=COCCO1 701167246 698052413 /nfs/dbraw/zinc/05/24/13/698052413.db2.gz SVHVSJWSVRJYIB-ZETCQYMHSA-N 0 0 196.206 0.293 20 30 ACEDRN N#CCCCNC(=O)C1=COCCO1 701175552 698052418 /nfs/dbraw/zinc/05/24/18/698052418.db2.gz XDRHHWMWKPXFFB-UHFFFAOYSA-N 0 0 196.206 0.295 20 30 ACEDRN N#CCCNC(=O)c1ccc[nH]c1=O 701174305 698052424 /nfs/dbraw/zinc/05/24/24/698052424.db2.gz RDIZMVVXBUKUQM-UHFFFAOYSA-N 0 0 191.190 0.431 20 30 ACEDRN CCN(CC#N)C(=O)C1=COCCO1 701172041 698052427 /nfs/dbraw/zinc/05/24/27/698052427.db2.gz JMLALPKZKXQYCB-UHFFFAOYSA-N 0 0 196.206 0.247 20 30 ACEDRN CN(CCC#N)C(=O)C1=COCCO1 701174302 698052433 /nfs/dbraw/zinc/05/24/33/698052433.db2.gz QZBXBPRPDILRTG-UHFFFAOYSA-N 0 0 196.206 0.247 20 30 ACEDRN N#CCCNC(=O)c1ncccc1O 701226687 698052528 /nfs/dbraw/zinc/05/25/28/698052528.db2.gz ZRUTXULEAGBUMC-UHFFFAOYSA-N 0 0 191.190 0.431 20 30 ACEDRN C#CCCNC(=O)c1ccsn1 705308477 698053076 /nfs/dbraw/zinc/05/30/76/698053076.db2.gz RTPZZEVCAGJXKP-UHFFFAOYSA-N 0 0 180.232 0.896 20 30 ACEDRN C#CCCN1CCO[C@H](COCC)C1 705785812 698053795 /nfs/dbraw/zinc/05/37/95/698053795.db2.gz UAUQFVOTCQYTHT-NSHDSACASA-N 0 0 197.278 0.747 20 30 ACEDRN C#CCN1CCO[C@H](COCC)C1 705785301 698054162 /nfs/dbraw/zinc/05/41/62/698054162.db2.gz IYYCAZIMVSIRHZ-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCCN1CCO[C@@H](COCC)C1 705785811 698054199 /nfs/dbraw/zinc/05/41/99/698054199.db2.gz UAUQFVOTCQYTHT-LLVKDONJSA-N 0 0 197.278 0.747 20 30 ACEDRN C#CCN1CCO[C@@H](COCC)C1 705785302 698054305 /nfs/dbraw/zinc/05/43/05/698054305.db2.gz IYYCAZIMVSIRHZ-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN O=C(Cc1cccc([N+](=O)[O-])c1)NO 706370485 698054849 /nfs/dbraw/zinc/05/48/49/698054849.db2.gz QJCNALSVJVXLJB-UHFFFAOYSA-N 0 0 196.162 0.643 20 30 ACEDRN CCO[C@H]1CCN(C(=O)CC#N)C1 706494617 698055037 /nfs/dbraw/zinc/05/50/37/698055037.db2.gz FPLMTZLEJHEAQB-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]1C(C)(C)O 707402432 698055906 /nfs/dbraw/zinc/05/59/06/698055906.db2.gz RSMCQURXQPRUJG-VIFPVBQESA-N 0 0 195.262 0.772 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1C(C)(C)O 707402430 698056269 /nfs/dbraw/zinc/05/62/69/698056269.db2.gz RSMCQURXQPRUJG-SECBINFHSA-N 0 0 195.262 0.772 20 30 ACEDRN CC#CC(=O)N1CCC(O)(CC)CC1 707470854 698056214 /nfs/dbraw/zinc/05/62/14/698056214.db2.gz RIEXKYHSQQVHDG-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CCCNC(=O)[C@H](CC)NC(C)=O 707977514 698057059 /nfs/dbraw/zinc/05/70/59/698057059.db2.gz YMVVGJBXUILQQM-VIFPVBQESA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](CC)NC(C)=O 707977412 698057087 /nfs/dbraw/zinc/05/70/87/698057087.db2.gz QMHLUXIOUQGQIY-VXNVDRBHSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CCCNC(=O)[C@@H](CC)NC(C)=O 707977513 698057130 /nfs/dbraw/zinc/05/71/30/698057130.db2.gz YMVVGJBXUILQQM-SECBINFHSA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](CC)NC(C)=O 707977409 698057210 /nfs/dbraw/zinc/05/72/10/698057210.db2.gz QMHLUXIOUQGQIY-CBAPKCEASA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](CC)NC(C)=O 707977407 698057256 /nfs/dbraw/zinc/05/72/56/698057256.db2.gz QMHLUXIOUQGQIY-APPZFPTMSA-N 0 0 196.250 0.039 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CC)NC(C)=O 707977411 698057280 /nfs/dbraw/zinc/05/72/80/698057280.db2.gz QMHLUXIOUQGQIY-IONNQARKSA-N 0 0 196.250 0.039 20 30 ACEDRN C=CCN(CC=C)C(=O)CON 708795786 698057579 /nfs/dbraw/zinc/05/75/79/698057579.db2.gz TZDAQGXYYXCNNB-UHFFFAOYSA-N 0 0 170.212 0.077 20 30 ACEDRN C#CCN(C(N)=O)C(C)C 708496131 698057606 /nfs/dbraw/zinc/05/76/06/698057606.db2.gz JYMLQNGELGZRSB-UHFFFAOYSA-N 0 0 140.186 0.409 20 30 ACEDRN N#CCN1C[C@H]2CC[C@@H](O)[C@H]2C1 712280046 698057954 /nfs/dbraw/zinc/05/79/54/698057954.db2.gz ONMOAISZBOUGMV-HRDYMLBCSA-N 0 0 166.224 0.213 20 30 ACEDRN CC(C)OCCC(=O)NC1(C#N)CC1 716947142 698061170 /nfs/dbraw/zinc/06/11/70/698061170.db2.gz RIJNAINKFSZSRZ-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN O=C(NCC#CCO)OC1CCC1 717431201 698064124 /nfs/dbraw/zinc/06/41/24/698064124.db2.gz LIIBHNUDGYFLLI-UHFFFAOYSA-N 0 0 183.207 0.261 20 30 ACEDRN C=C[C@H](CO)NCc1nonc1C 717446204 698064155 /nfs/dbraw/zinc/06/41/55/698064155.db2.gz JJONDZMKVAHGQB-SSDOTTSWSA-N 0 0 183.211 0.015 20 30 ACEDRN CCC[C@H](C)NC(=O)NCC#CCO 717430676 698064250 /nfs/dbraw/zinc/06/42/50/698064250.db2.gz DKUFJUZDPOHPRK-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN CCC[C@@H](C)NC(=O)NCC#CCO 717430675 698064255 /nfs/dbraw/zinc/06/42/55/698064255.db2.gz DKUFJUZDPOHPRK-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN OCC#CCNc1nccs1 717446808 698064285 /nfs/dbraw/zinc/06/42/85/698064285.db2.gz NXYGBXBPNLSWKP-UHFFFAOYSA-N 0 0 168.221 0.551 20 30 ACEDRN C=C[C@H](CO)NCC(=C)Cl 717447994 698064321 /nfs/dbraw/zinc/06/43/21/698064321.db2.gz UVDSOSBZZIFLNJ-SSDOTTSWSA-N 0 0 161.632 0.875 20 30 ACEDRN C=C[C@H](CO)NC(=O)OCCC 717431997 698064420 /nfs/dbraw/zinc/06/44/20/698064420.db2.gz SHRRTBWKJKZRRK-SSDOTTSWSA-N 0 0 173.212 0.670 20 30 ACEDRN C=C[C@H](CO)NC(=O)OC1CCC1 717443982 698064472 /nfs/dbraw/zinc/06/44/72/698064472.db2.gz OPQLQDURRQBVEF-SSDOTTSWSA-N 0 0 185.223 0.812 20 30 ACEDRN CCC(C)(C)NC(=O)NCC#CCO 717430658 698064540 /nfs/dbraw/zinc/06/45/40/698064540.db2.gz DHZGMODYJWAWCT-UHFFFAOYSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CC[C@H](CO)NCc1nccs1 717747475 698064759 /nfs/dbraw/zinc/06/47/59/698064759.db2.gz CXTOAITWVUUOEN-MRVPVSSYSA-N 0 0 196.275 0.617 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)/C=C/C 717749310 698064939 /nfs/dbraw/zinc/06/49/39/698064939.db2.gz PEOPJFKXGXQUHF-JQTRYQTASA-N 0 0 167.208 0.063 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)[C@@H](C)CC 717955168 698065479 /nfs/dbraw/zinc/06/54/79/698065479.db2.gz UQWSOXBLLGINRT-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C(C)(C)C 717953600 698065490 /nfs/dbraw/zinc/06/54/90/698065490.db2.gz OEDSXZQKLMNFRF-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)CC1CC1 717953949 698065495 /nfs/dbraw/zinc/06/54/95/698065495.db2.gz PAJZEXQSWDJVEK-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C(C)(C)C 717953597 698065514 /nfs/dbraw/zinc/06/55/14/698065514.db2.gz OEDSXZQKLMNFRF-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@H]1C[C@@H]1C 717951940 698065458 /nfs/dbraw/zinc/06/54/58/698065458.db2.gz BUTLWKHTZQHFAZ-GUBZILKMSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@@H]1C[C@H]1C 717951943 698065463 /nfs/dbraw/zinc/06/54/63/698065463.db2.gz BUTLWKHTZQHFAZ-KXUCPTDWSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C1(C)CC1 717954173 698065564 /nfs/dbraw/zinc/06/55/64/698065564.db2.gz QOMRHSJTLYQXKF-VIFPVBQESA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C1(C)CC1 717954170 698065569 /nfs/dbraw/zinc/06/55/69/698065569.db2.gz QOMRHSJTLYQXKF-SECBINFHSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@H]1C[C@H]1C 717951947 698065811 /nfs/dbraw/zinc/06/58/11/698065811.db2.gz BUTLWKHTZQHFAZ-UTLUCORTSA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)[C@H](C)CC 717955163 698065621 /nfs/dbraw/zinc/06/56/21/698065621.db2.gz UQWSOXBLLGINRT-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C=C(C)C 717951737 698065638 /nfs/dbraw/zinc/06/56/38/698065638.db2.gz AETMGVSVKLNENU-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)C1CCC1 717952956 698065759 /nfs/dbraw/zinc/06/57/59/698065759.db2.gz JWGYCIHNHUUANO-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)CC(C)C 717956033 698065766 /nfs/dbraw/zinc/06/57/66/698065766.db2.gz ZDVHOZGUZMZWJI-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@@H]1C[C@@H]1C 717951944 698065797 /nfs/dbraw/zinc/06/57/97/698065797.db2.gz BUTLWKHTZQHFAZ-LPEHRKFASA-N 0 0 195.262 0.533 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@H](C)CC 717955169 698065814 /nfs/dbraw/zinc/06/58/14/698065814.db2.gz UQWSOXBLLGINRT-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)CC(C)C 717956036 698065818 /nfs/dbraw/zinc/06/58/18/698065818.db2.gz ZDVHOZGUZMZWJI-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)CCC=C 717953385 698065823 /nfs/dbraw/zinc/06/58/23/698065823.db2.gz MQUAKXSNBONGFG-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C1CCC1 717952957 698065835 /nfs/dbraw/zinc/06/58/35/698065835.db2.gz JWGYCIHNHUUANO-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)C=C(C)C 717951738 698065841 /nfs/dbraw/zinc/06/58/41/698065841.db2.gz AETMGVSVKLNENU-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)CCC=C 717953384 698065846 /nfs/dbraw/zinc/06/58/46/698065846.db2.gz MQUAKXSNBONGFG-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)CC1CC1 717953950 698065872 /nfs/dbraw/zinc/06/58/72/698065872.db2.gz PAJZEXQSWDJVEK-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCC[C@H](O)CNC(=O)[C@@H](C)CC 717955165 698065916 /nfs/dbraw/zinc/06/59/16/698065916.db2.gz UQWSOXBLLGINRT-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN OCC#CCNc1cc(F)ncn1 718138810 698066415 /nfs/dbraw/zinc/06/64/15/698066415.db2.gz DEMLKSSYUPNMNC-UHFFFAOYSA-N 0 0 181.170 0.023 20 30 ACEDRN N#CCC(=O)N[C@H]1CC12CCC2 721275222 698069464 /nfs/dbraw/zinc/06/94/64/698069464.db2.gz VYBPRZBSHMJTAK-ZETCQYMHSA-N 0 0 164.208 0.959 20 30 ACEDRN N#CCC(=O)N[C@@H]1CC12CCC2 721275213 698069496 /nfs/dbraw/zinc/06/94/96/698069496.db2.gz VYBPRZBSHMJTAK-SSDOTTSWSA-N 0 0 164.208 0.959 20 30 ACEDRN C=CCNC(=O)[C@H](C)OC(=O)C1CC1 729590373 698082141 /nfs/dbraw/zinc/08/21/41/698082141.db2.gz ZENYKBWRHULYHN-ZETCQYMHSA-N 0 0 197.234 0.630 20 30 ACEDRN CCN1CCC[C@H](NCCC#N)C1=O 722358202 698071410 /nfs/dbraw/zinc/07/14/10/698071410.db2.gz ZSAQVNIWTKLBTB-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CCN1CCC[C@@H](NCCC#N)C1=O 722358201 698071491 /nfs/dbraw/zinc/07/14/91/698071491.db2.gz ZSAQVNIWTKLBTB-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN COCCON=C(C)c1cnn(C)c1 725794397 698079214 /nfs/dbraw/zinc/07/92/14/698079214.db2.gz YHTACNMPMZCAAY-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN C#CCCOC(=O)c1cnc(C)cn1 727041318 698079622 /nfs/dbraw/zinc/07/96/22/698079622.db2.gz KEDUOFMAXCBPES-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN C#CCCOC(=O)CN1CCCC1=O 727041360 698079630 /nfs/dbraw/zinc/07/96/30/698079630.db2.gz MTBBENUUYPSSPN-UHFFFAOYSA-N 0 0 195.218 0.175 20 30 ACEDRN C#CCCCOC(=O)C1=COCCO1 727040818 698079637 /nfs/dbraw/zinc/07/96/37/698079637.db2.gz USANKHAYAWGKBW-UHFFFAOYSA-N 0 0 196.202 0.831 20 30 ACEDRN C=CCOC(=O)c1c[nH]c(C(N)=O)c1 727039879 698079644 /nfs/dbraw/zinc/07/96/44/698079644.db2.gz QPJHUTLYBQFJPE-UHFFFAOYSA-N 0 0 194.190 0.456 20 30 ACEDRN Cc1nonc1NC(=O)C(C)(C)C#N 727709450 698080489 /nfs/dbraw/zinc/08/04/89/698080489.db2.gz MHIXZBQSFOCDJD-UHFFFAOYSA-N 0 0 194.194 0.866 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCCC[C@@H]1O 727053850 698080669 /nfs/dbraw/zinc/08/06/69/698080669.db2.gz KTFNEVJKMRJPMX-IUCAKERBSA-N 0 0 196.250 0.222 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCCC[C@H]1O 727053851 698080680 /nfs/dbraw/zinc/08/06/80/698080680.db2.gz KTFNEVJKMRJPMX-RKDXNWHRSA-N 0 0 196.250 0.222 20 30 ACEDRN C#Cc1ccc(C(=O)OCCO)cn1 729030309 698080914 /nfs/dbraw/zinc/08/09/14/698080914.db2.gz QXTVHXGXNQJFNY-UHFFFAOYSA-N 0 0 191.186 0.212 20 30 ACEDRN C#CCNC(=O)c1ccc2nccn2c1 727766445 698080968 /nfs/dbraw/zinc/08/09/68/698080968.db2.gz UDIJNYOTLJHSPZ-UHFFFAOYSA-N 0 0 199.213 0.697 20 30 ACEDRN C#CCCCOC(=O)CNC(=O)OC 729073032 698081048 /nfs/dbraw/zinc/08/10/48/698081048.db2.gz KVTRUEAMCZOCSD-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#CCOC(=O)c1ccc(C#C)nc1 729030710 698081135 /nfs/dbraw/zinc/08/11/35/698081135.db2.gz NIXDJDQLRCSSDX-UHFFFAOYSA-N 0 0 185.182 0.853 20 30 ACEDRN C#Cc1ccc(C(=O)OCCO)nc1 729010635 698081229 /nfs/dbraw/zinc/08/12/29/698081229.db2.gz XDQOPXZMUNSRGU-UHFFFAOYSA-N 0 0 191.186 0.212 20 30 ACEDRN C#CCOC(=O)CCCCNC(N)=O 729069812 698081272 /nfs/dbraw/zinc/08/12/72/698081272.db2.gz WVIMZAAQFBDUQA-UHFFFAOYSA-N 0 0 198.222 0.001 20 30 ACEDRN C#CCCCOC(=O)Cn1cccn1 729073517 698081514 /nfs/dbraw/zinc/08/15/14/698081514.db2.gz WZLOFAJDHDPIHR-UHFFFAOYSA-N 0 0 192.218 0.840 20 30 ACEDRN N#CCN(C(=O)C1=COCC1)C1CC1 729263282 698081613 /nfs/dbraw/zinc/08/16/13/698081613.db2.gz QEVWRHWQULCBGP-UHFFFAOYSA-N 0 0 192.218 0.805 20 30 ACEDRN C=CCCOC(=O)CN1CCCC1=O 729073357 698081745 /nfs/dbraw/zinc/08/17/45/698081745.db2.gz SYEOHEYLIFTLQF-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN N#CC1(NC(=O)C2=COCC2)CCC1 729264058 698081752 /nfs/dbraw/zinc/08/17/52/698081752.db2.gz UBRSNIYOMQVWHY-UHFFFAOYSA-N 0 0 192.218 0.853 20 30 ACEDRN CCONC(=O)N1CCC(C#N)CC1 729223475 698081788 /nfs/dbraw/zinc/08/17/88/698081788.db2.gz KOGWIYFDWBQESL-UHFFFAOYSA-N 0 0 197.238 0.883 20 30 ACEDRN C=CCNC(=O)[C@@H](C)OC(=O)C1CC1 729590372 698081933 /nfs/dbraw/zinc/08/19/33/698081933.db2.gz ZENYKBWRHULYHN-SSDOTTSWSA-N 0 0 197.234 0.630 20 30 ACEDRN C=CCOCC(=O)Nc1nonc1C 729652769 698082016 /nfs/dbraw/zinc/08/20/16/698082016.db2.gz FTPIPPIXZHBYMF-UHFFFAOYSA-N 0 0 197.194 0.519 20 30 ACEDRN C#CCNC(=O)NCC1(O)CCCC1 729581806 698082022 /nfs/dbraw/zinc/08/20/22/698082022.db2.gz PKVWHTLYSWNRCO-UHFFFAOYSA-N 0 0 196.250 0.224 20 30 ACEDRN C#CCNC(=O)CCCC(=O)NCC 729510002 698082203 /nfs/dbraw/zinc/08/22/03/698082203.db2.gz NMTRROICLKQHGE-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN C#CCN(CC#N)CC#CC 743852268 698083577 /nfs/dbraw/zinc/08/35/77/698083577.db2.gz IZHPMUSVKUGCFA-UHFFFAOYSA-N 0 0 146.193 0.468 20 30 ACEDRN C#CCN(CC)CC(=O)N[C@@H](C)CC 749159160 698084152 /nfs/dbraw/zinc/08/41/52/698084152.db2.gz ASAASKXVPOPSLC-JTQLQIEISA-N 0 0 196.294 0.856 20 30 ACEDRN C#CCN(CC)Cc1nonc1C 749159926 698084215 /nfs/dbraw/zinc/08/42/15/698084215.db2.gz OYUMNOLCVFJUGW-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN C#CCN(CC)Cc1nncn1C 749160121 698084275 /nfs/dbraw/zinc/08/42/75/698084275.db2.gz REIYHIIBJZHDHN-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C#CCN(CC)CC(=O)N[C@H](C)CC 749159161 698084304 /nfs/dbraw/zinc/08/43/04/698084304.db2.gz ASAASKXVPOPSLC-SNVBAGLBSA-N 0 0 196.294 0.856 20 30 ACEDRN C#CCOCCNC(=O)c1cc[nH]c1 753233536 698085010 /nfs/dbraw/zinc/08/50/10/698085010.db2.gz AHDOGUKWYWKJEI-UHFFFAOYSA-N 0 0 192.218 0.394 20 30 ACEDRN C#CCOCCNC(=O)c1ccc[nH]1 753243240 698085016 /nfs/dbraw/zinc/08/50/16/698085016.db2.gz WPSSRTXZAXSGTH-UHFFFAOYSA-N 0 0 192.218 0.394 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H](CC)CO 753263715 698085026 /nfs/dbraw/zinc/08/50/26/698085026.db2.gz GGRYUIQBEXXARE-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H](CC)CO 753263713 698085038 /nfs/dbraw/zinc/08/50/38/698085038.db2.gz GGRYUIQBEXXARE-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#CCOCCNC(=O)c1cnco1 753242739 698085042 /nfs/dbraw/zinc/08/50/42/698085042.db2.gz VLPGRZFUWCSAHH-UHFFFAOYSA-N 0 0 194.190 0.054 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cnccn1 753424196 698085168 /nfs/dbraw/zinc/08/51/68/698085168.db2.gz XUPPOKGMDPWMKX-SSDOTTSWSA-N 0 0 191.190 0.936 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cnccn1 753424197 698085264 /nfs/dbraw/zinc/08/52/64/698085264.db2.gz XUPPOKGMDPWMKX-ZETCQYMHSA-N 0 0 191.190 0.936 20 30 ACEDRN C#CC(=O)N[C@H](COC)c1ccco1 754060477 698085369 /nfs/dbraw/zinc/08/53/69/698085369.db2.gz POCRVANCHIWXAU-MRVPVSSYSA-N 0 0 193.202 0.717 20 30 ACEDRN C#CC(=O)NC[C@H](C)C(=O)OC(C)C 754057452 698085378 /nfs/dbraw/zinc/08/53/78/698085378.db2.gz RARDNNWAIWVRGL-QMMMGPOBSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CC(=O)NCc1ccn(C(C)C)n1 754041396 698085474 /nfs/dbraw/zinc/08/54/74/698085474.db2.gz IZMPDGCVSSWPQT-UHFFFAOYSA-N 0 0 191.234 0.713 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C 754057037 698085535 /nfs/dbraw/zinc/08/55/35/698085535.db2.gz QKSWVRJWWHUVNK-SZEHBUNVSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC(=O)Nc1cnn(CC(F)F)c1 754041232 698085551 /nfs/dbraw/zinc/08/55/51/698085551.db2.gz KSZYAHNRSBGELE-UHFFFAOYSA-N 0 0 199.160 0.720 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C 754057034 698085557 /nfs/dbraw/zinc/08/55/57/698085557.db2.gz QKSWVRJWWHUVNK-QNSHHTMESA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C 754057036 698085591 /nfs/dbraw/zinc/08/55/91/698085591.db2.gz QKSWVRJWWHUVNK-SFGNSQDASA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC(=O)NC(C)(C)c1cnn(C)c1 754047823 698085634 /nfs/dbraw/zinc/08/56/34/698085634.db2.gz OSOOVAHWTBAMTQ-UHFFFAOYSA-N 0 0 191.234 0.405 20 30 ACEDRN C#CC(=O)N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C 754057032 698085648 /nfs/dbraw/zinc/08/56/48/698085648.db2.gz QKSWVRJWWHUVNK-FXBDTBDDSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC(=O)N[C@@H](COC)c1ccco1 754060478 698085761 /nfs/dbraw/zinc/08/57/61/698085761.db2.gz POCRVANCHIWXAU-QMMMGPOBSA-N 0 0 193.202 0.717 20 30 ACEDRN C#CC(=O)NC[C@@H](C)C(=O)OC(C)C 754057438 698085778 /nfs/dbraw/zinc/08/57/78/698085778.db2.gz RARDNNWAIWVRGL-MRVPVSSYSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CC(=O)N[C@H](CC)C1CCOCC1 754061302 698085960 /nfs/dbraw/zinc/08/59/60/698085960.db2.gz VORDWROFEHCUNQ-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)Nc1cc(C)cnc1OC 754061650 698085970 /nfs/dbraw/zinc/08/59/70/698085970.db2.gz YFJPAKASUPHUPN-UHFFFAOYSA-N 0 0 190.202 0.970 20 30 ACEDRN C#CC(=O)NC[C@](C)(O)c1ccco1 754061761 698086001 /nfs/dbraw/zinc/08/60/01/698086001.db2.gz QQRVQMGXOXTENK-JTQLQIEISA-N 0 0 193.202 0.237 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@](C)(OC)C1(C)C 754061418 698086021 /nfs/dbraw/zinc/08/60/21/698086021.db2.gz MHJUOYKNHHSROY-KWQFWETISA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)N[C@@H](CC)C1CCOCC1 754061300 698086026 /nfs/dbraw/zinc/08/60/26/698086026.db2.gz VORDWROFEHCUNQ-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(=O)N(C)[C@@H](C)C(=O)OC(C)C 754076319 698086037 /nfs/dbraw/zinc/08/60/37/698086037.db2.gz RFZMADIWWSOQLS-QMMMGPOBSA-N 0 0 197.234 0.418 20 30 ACEDRN C#CC(=O)N(C)[C@H](C)C(=O)OC(C)C 754076317 698086044 /nfs/dbraw/zinc/08/60/44/698086044.db2.gz RFZMADIWWSOQLS-MRVPVSSYSA-N 0 0 197.234 0.418 20 30 ACEDRN C#CC(=O)Nc1cnn(CC2CC2)c1 754061846 698086064 /nfs/dbraw/zinc/08/60/64/698086064.db2.gz SIRUIOIJDBUFHY-UHFFFAOYSA-N 0 0 189.218 0.865 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@@](C)(OC)C1(C)C 754061416 698086105 /nfs/dbraw/zinc/08/61/05/698086105.db2.gz MHJUOYKNHHSROY-GZMMTYOYSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)NC[C@H](CCO)CC(C)C 754075537 698086120 /nfs/dbraw/zinc/08/61/20/698086120.db2.gz LZWOUULHVUXGQZ-SNVBAGLBSA-N 0 0 197.278 0.781 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@](C)(OC)C1(C)C 754061417 698086148 /nfs/dbraw/zinc/08/61/48/698086148.db2.gz MHJUOYKNHHSROY-KCJUWKMLSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@@](C)(OC)C1(C)C 754061419 698086170 /nfs/dbraw/zinc/08/61/70/698086170.db2.gz MHJUOYKNHHSROY-LDYMZIIASA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(=O)NC[C@@H](CCO)CC(C)C 754075452 698086190 /nfs/dbraw/zinc/08/61/90/698086190.db2.gz LZWOUULHVUXGQZ-JTQLQIEISA-N 0 0 197.278 0.781 20 30 ACEDRN C#CC(=O)NC[C@@](C)(O)c1ccco1 754061763 698086202 /nfs/dbraw/zinc/08/62/02/698086202.db2.gz QQRVQMGXOXTENK-SNVBAGLBSA-N 0 0 193.202 0.237 20 30 ACEDRN C#CCOCCC(=O)N1CC[C@@H](C)C1 755836127 698086476 /nfs/dbraw/zinc/08/64/76/698086476.db2.gz YIEGZYBHUMJWHL-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCOCCC(=O)N1CC[C@H](C)C1 755836125 698086500 /nfs/dbraw/zinc/08/65/00/698086500.db2.gz YIEGZYBHUMJWHL-JTQLQIEISA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCOCCC(=O)OCC(=O)CC 756303951 698086790 /nfs/dbraw/zinc/08/67/90/698086790.db2.gz QQGOINMHZRMSNG-UHFFFAOYSA-N 0 0 198.218 0.549 20 30 ACEDRN C#CCCOC(=O)CCc1nnc[nH]1 755909935 698086835 /nfs/dbraw/zinc/08/68/35/698086835.db2.gz VQZIZTDCHPQQDN-UHFFFAOYSA-N 0 0 193.206 0.304 20 30 ACEDRN C#CCCOC(=O)c1cc(C)ncn1 760149240 698087418 /nfs/dbraw/zinc/08/74/18/698087418.db2.gz PHYIIQAFBWOBIQ-UHFFFAOYSA-N 0 0 190.202 0.965 20 30 ACEDRN C#CCCCC(=O)NCCC(=O)NC 760169360 698087435 /nfs/dbraw/zinc/08/74/35/698087435.db2.gz OASQGZKAYPJIGI-UHFFFAOYSA-N 0 0 196.250 0.042 20 30 ACEDRN CC#CCCOC(=O)C1=COCCO1 760283759 698087736 /nfs/dbraw/zinc/08/77/36/698087736.db2.gz RVNKLIFGZXYWGH-UHFFFAOYSA-N 0 0 196.202 0.831 20 30 ACEDRN CC#CCCOC(=O)CNC(=O)OC 760282950 698087744 /nfs/dbraw/zinc/08/77/44/698087744.db2.gz OJBLHAVDLDIKLH-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN C#CCCN1CCn2nc(C)nc2C1 760843553 698088019 /nfs/dbraw/zinc/08/80/19/698088019.db2.gz LXQVZVYGVFFIIQ-UHFFFAOYSA-N 0 0 190.250 0.425 20 30 ACEDRN C#CCCN1CC[C@](F)(C(=O)OC)C1 760843975 698088119 /nfs/dbraw/zinc/08/81/19/698088119.db2.gz RTAJLFGEGYTLET-SNVBAGLBSA-N 0 0 199.225 0.597 20 30 ACEDRN C#CCCN1CC[C@@](F)(C(=O)OC)C1 760843964 698088220 /nfs/dbraw/zinc/08/82/20/698088220.db2.gz RTAJLFGEGYTLET-JTQLQIEISA-N 0 0 199.225 0.597 20 30 ACEDRN COCC#CCOC(=O)c1cc[nH]n1 762789994 698088762 /nfs/dbraw/zinc/08/87/62/698088762.db2.gz ISOWDHCJEAHZAF-UHFFFAOYSA-N 0 0 194.190 0.216 20 30 ACEDRN COCC#CCOC(=O)[C@H]1CCCO1 762771918 698088802 /nfs/dbraw/zinc/08/88/02/698088802.db2.gz XWZNJJKMFNBAFS-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN COC(=O)[C@H](C)OC(=O)C(C)(C)C#N 762793381 698088829 /nfs/dbraw/zinc/08/88/29/698088829.db2.gz AQVIEECQSIKZIH-LURJTMIESA-N 0 0 199.206 0.641 20 30 ACEDRN COCC#CCOC(=O)[C@@H]1CCCO1 762771920 698088840 /nfs/dbraw/zinc/08/88/40/698088840.db2.gz XWZNJJKMFNBAFS-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN COC(=O)[C@@H](C)OC(=O)C(C)(C)C#N 762793382 698088894 /nfs/dbraw/zinc/08/88/94/698088894.db2.gz AQVIEECQSIKZIH-ZCFIWIBFSA-N 0 0 199.206 0.641 20 30 ACEDRN COCC#CCOC(=O)C1=COCC1 762823584 698089065 /nfs/dbraw/zinc/08/90/65/698089065.db2.gz BUKXFMCRFAKBFC-UHFFFAOYSA-N 0 0 196.202 0.484 20 30 ACEDRN C=CCOCC(=O)OCC#CCOC 762818795 698089082 /nfs/dbraw/zinc/08/90/82/698089082.db2.gz DDOFPOUOPFGXKC-UHFFFAOYSA-N 0 0 198.218 0.382 20 30 ACEDRN C(C[C@@H]1CCOC1)=NN1CCOCC1 765549239 698089237 /nfs/dbraw/zinc/08/92/37/698089237.db2.gz SIWFRHPIIVAZIN-SNVBAGLBSA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCCOC(=O)CCCC(=O)OC 765507543 698089306 /nfs/dbraw/zinc/08/93/06/698089306.db2.gz JCYDGHXYKJNJGO-UHFFFAOYSA-N 0 0 198.218 0.896 20 30 ACEDRN C(C[C@H]1CCOC1)=NN1CCOCC1 765549238 698089388 /nfs/dbraw/zinc/08/93/88/698089388.db2.gz SIWFRHPIIVAZIN-JTQLQIEISA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCCCCNC(=O)NC[C@H](C)O 765538003 698089583 /nfs/dbraw/zinc/08/95/83/698089583.db2.gz WPIJVBPHTLRIBB-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCCCCNC(=O)NC[C@@H](C)O 765537998 698089620 /nfs/dbraw/zinc/08/96/20/698089620.db2.gz WPIJVBPHTLRIBB-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCCOC(=O)c1ccc(CO)o1 765487154 698089672 /nfs/dbraw/zinc/08/96/72/698089672.db2.gz AZNISOXUMYQSKK-UHFFFAOYSA-N 0 0 194.186 0.952 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C[C@H]1CCOC1 767258188 698090434 /nfs/dbraw/zinc/09/04/34/698090434.db2.gz YIFBMRJZAKLAPV-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C[C@@H]1CCOC1 767258190 698090450 /nfs/dbraw/zinc/09/04/50/698090450.db2.gz YIFBMRJZAKLAPV-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CCC(=O)OC 767259535 698090456 /nfs/dbraw/zinc/09/04/56/698090456.db2.gz XJKXUZXVHCSGNO-QMMMGPOBSA-N 0 0 197.234 0.420 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C[C@H]1CCOC1 767258185 698090477 /nfs/dbraw/zinc/09/04/77/698090477.db2.gz YIFBMRJZAKLAPV-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C[C@@H]1CCOC1 767258186 698090547 /nfs/dbraw/zinc/09/05/47/698090547.db2.gz YIFBMRJZAKLAPV-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CCC(=O)OC 767259534 698090570 /nfs/dbraw/zinc/09/05/70/698090570.db2.gz XJKXUZXVHCSGNO-MRVPVSSYSA-N 0 0 197.234 0.420 20 30 ACEDRN CC#CCCCC(=O)O[C@@H](C)C(N)=O 767667093 698090943 /nfs/dbraw/zinc/09/09/43/698090943.db2.gz PQLIJBMINHQIDC-QMMMGPOBSA-N 0 0 197.234 0.597 20 30 ACEDRN CC#CCCCC(=O)O[C@H](C)C(N)=O 767667088 698091073 /nfs/dbraw/zinc/09/10/73/698091073.db2.gz PQLIJBMINHQIDC-MRVPVSSYSA-N 0 0 197.234 0.597 20 30 ACEDRN COC/C=C\C(=O)NC1(C#N)CCC1 773879618 698093813 /nfs/dbraw/zinc/09/38/13/698093813.db2.gz STMIJJORIMIDJK-RQOWECAXSA-N 0 0 194.234 0.751 20 30 ACEDRN COC/C=C/C(=O)NC1(C#N)CCC1 773879593 698093822 /nfs/dbraw/zinc/09/38/22/698093822.db2.gz STMIJJORIMIDJK-DUXPYHPUSA-N 0 0 194.234 0.751 20 30 ACEDRN C#CCCCCN1C(=O)N[C@H](C)C1=O 777654753 698094235 /nfs/dbraw/zinc/09/42/35/698094235.db2.gz BRDFHGJKSWFPLL-MRVPVSSYSA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCOCCNC(=O)NCC(=C)C 777662075 698094319 /nfs/dbraw/zinc/09/43/19/698094319.db2.gz ZTSUAHKRZQCMPQ-UHFFFAOYSA-N 0 0 196.250 0.512 20 30 ACEDRN C#CCCCCN1C(=O)N[C@@H](C)C1=O 777654754 698094417 /nfs/dbraw/zinc/09/44/17/698094417.db2.gz BRDFHGJKSWFPLL-QMMMGPOBSA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCCCCN1C(=O)CN(C)C1=O 777656885 698094428 /nfs/dbraw/zinc/09/44/28/698094428.db2.gz MDQFAYDXKMDEBS-UHFFFAOYSA-N 0 0 194.234 0.684 20 30 ACEDRN C=C(C)CNC(=O)N[C@H](CO)C1CC1 777662003 698094460 /nfs/dbraw/zinc/09/44/60/698094460.db2.gz UNMVMWJGQZTHAZ-SECBINFHSA-N 0 0 198.266 0.633 20 30 ACEDRN C=C(C)CNC(=O)N[C@@H](CO)C1CC1 777662004 698094466 /nfs/dbraw/zinc/09/44/66/698094466.db2.gz UNMVMWJGQZTHAZ-VIFPVBQESA-N 0 0 198.266 0.633 20 30 ACEDRN C#CCOCCNC(=O)N(C)CC=C 777632756 698094592 /nfs/dbraw/zinc/09/45/92/698094592.db2.gz RZLJJGAETCIQBR-UHFFFAOYSA-N 0 0 196.250 0.464 20 30 ACEDRN O=C1NCCCN1N=Cc1cc[nH]n1 777898991 698095101 /nfs/dbraw/zinc/09/51/01/698095101.db2.gz TXJYEVNIOHFCBT-UHFFFAOYSA-N 0 0 193.210 0.159 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@@H](OC)C1(C)C 801167608 698100515 /nfs/dbraw/zinc/10/05/15/698100515.db2.gz XORHWWAAEARXOO-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCOCCNC(=O)N(CC)CC 784452143 698096228 /nfs/dbraw/zinc/09/62/28/698096228.db2.gz QBUGOMASFPJSQY-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)NCCC#N 787358317 698096434 /nfs/dbraw/zinc/09/64/34/698096434.db2.gz AEQBDWDAQUCXDM-SECBINFHSA-N 0 0 199.254 0.360 20 30 ACEDRN CCn1cc(C(=O)NCCC#N)cn1 787618933 698096441 /nfs/dbraw/zinc/09/64/41/698096441.db2.gz AWYFCDGZCYNBTP-UHFFFAOYSA-N 0 0 192.222 0.546 20 30 ACEDRN CC[C@](C)(O)CNC(=O)NCCC#N 787358330 698096463 /nfs/dbraw/zinc/09/64/63/698096463.db2.gz AEQBDWDAQUCXDM-VIFPVBQESA-N 0 0 199.254 0.360 20 30 ACEDRN CC#CCCOC(=O)Cc1cc[nH]n1 787783559 698096552 /nfs/dbraw/zinc/09/65/52/698096552.db2.gz YWBYPSFPJKSVRE-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN CC[C@H](C#N)OC(=O)Cc1cc[nH]n1 787782166 698096581 /nfs/dbraw/zinc/09/65/81/698096581.db2.gz PHDIGYVPIJWJOB-MRVPVSSYSA-N 0 0 193.206 0.798 20 30 ACEDRN CC[C@@H](C#N)OC(=O)Cc1cc[nH]n1 787782167 698096839 /nfs/dbraw/zinc/09/68/39/698096839.db2.gz PHDIGYVPIJWJOB-QMMMGPOBSA-N 0 0 193.206 0.798 20 30 ACEDRN C[C@H](C#N)CNC(=O)CC1OCCO1 788305635 698096919 /nfs/dbraw/zinc/09/69/19/698096919.db2.gz NUMVFKZMQJPYAA-SSDOTTSWSA-N 0 0 198.222 0.025 20 30 ACEDRN CC#CC(=O)N1CCOC[C@@H]1C1CC1 788308820 698096959 /nfs/dbraw/zinc/09/69/59/698096959.db2.gz MTZUPJPGAOAQKR-SNVBAGLBSA-N 0 0 193.246 0.647 20 30 ACEDRN CC#CC(=O)N1CCOC[C@H]1C1CC1 788308819 698096976 /nfs/dbraw/zinc/09/69/76/698096976.db2.gz MTZUPJPGAOAQKR-JTQLQIEISA-N 0 0 193.246 0.647 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CC1OCCO1 788305636 698097000 /nfs/dbraw/zinc/09/70/00/698097000.db2.gz NUMVFKZMQJPYAA-ZETCQYMHSA-N 0 0 198.222 0.025 20 30 ACEDRN C[C@@H]1COCCC1=NN1CCOCC1 794460009 698097365 /nfs/dbraw/zinc/09/73/65/698097365.db2.gz PVRYXEWOJPWXAT-SECBINFHSA-N 0 0 198.266 0.731 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(OC)C1CC1 794391541 698097583 /nfs/dbraw/zinc/09/75/83/698097583.db2.gz CJNFBDWVDNHYQT-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN C[C@H]1COCCC1=NN1CCOCC1 794460010 698097653 /nfs/dbraw/zinc/09/76/53/698097653.db2.gz PVRYXEWOJPWXAT-VIFPVBQESA-N 0 0 198.266 0.731 20 30 ACEDRN C#CCN(Cc1nnc(C)[nH]1)C1CC1 794497829 698097666 /nfs/dbraw/zinc/09/76/66/698097666.db2.gz RFOUGYZZFARSQB-UHFFFAOYSA-N 0 0 190.250 0.711 20 30 ACEDRN CC#CC(=O)NC[C@](C)(OC)C1CC1 794391543 698097734 /nfs/dbraw/zinc/09/77/34/698097734.db2.gz CJNFBDWVDNHYQT-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN COCCN(C)N=Cc1ccccn1 794963380 698097949 /nfs/dbraw/zinc/09/79/49/698097949.db2.gz SFTTUNXFNAJDGW-UHFFFAOYSA-N 0 0 193.250 0.994 20 30 ACEDRN CC(C)(CO)CNN=Cc1ncc[nH]1 799117335 698099006 /nfs/dbraw/zinc/09/90/06/698099006.db2.gz RPKMAARIDPPUFO-UHFFFAOYSA-N 0 0 196.254 0.352 20 30 ACEDRN CC(C)(CO)CNN=Cc1cc[nH]n1 799116343 698099075 /nfs/dbraw/zinc/09/90/75/698099075.db2.gz DGEFHXPFIOZQTC-UHFFFAOYSA-N 0 0 196.254 0.352 20 30 ACEDRN CC(C)(CO)CNN=Cc1ccc[nH]1 799114675 698099340 /nfs/dbraw/zinc/09/93/40/698099340.db2.gz JTJWJIQFONSSTB-UHFFFAOYSA-N 0 0 195.266 0.957 20 30 ACEDRN CC(C)(CO)CNN=Cc1cc[nH]c1 799114764 698099329 /nfs/dbraw/zinc/09/93/29/698099329.db2.gz KTKZGKWMTQVTDP-UHFFFAOYSA-N 0 0 195.266 0.957 20 30 ACEDRN C#CCN(CC#N)Cc1cnn(C)c1 799201681 698099601 /nfs/dbraw/zinc/09/96/01/698099601.db2.gz QHBNGFSJBVZOTJ-UHFFFAOYSA-N 0 0 188.234 0.379 20 30 ACEDRN C#CCN(C)[C@@H]1CCN(CC=C)C1=O 799168387 698099617 /nfs/dbraw/zinc/09/96/17/698099617.db2.gz KVLAHROWPYLLBQ-SNVBAGLBSA-N 0 0 192.262 0.338 20 30 ACEDRN C#CCN(C)[C@H]1CCN(CC=C)C1=O 799168386 698099705 /nfs/dbraw/zinc/09/97/05/698099705.db2.gz KVLAHROWPYLLBQ-JTQLQIEISA-N 0 0 192.262 0.338 20 30 ACEDRN CC#CC(=O)N(C)[C@@H](C)C(=O)OCC 801155419 698099900 /nfs/dbraw/zinc/09/99/00/698099900.db2.gz KHCQLHWXJAEDIP-QMMMGPOBSA-N 0 0 197.234 0.420 20 30 ACEDRN CC#CC(=O)NCc1cc(CC)n[nH]1 801154469 698100015 /nfs/dbraw/zinc/10/00/15/698100015.db2.gz GBVJTYLAXCSJAF-UHFFFAOYSA-N 0 0 191.234 0.612 20 30 ACEDRN CC#CC(=O)NCc1cnn(CC)c1 801157399 698100078 /nfs/dbraw/zinc/10/00/78/698100078.db2.gz WWGAZCKGDFARBY-UHFFFAOYSA-N 0 0 191.234 0.543 20 30 ACEDRN CC#CC(=O)NCC(=O)OCCCC 801153095 698100102 /nfs/dbraw/zinc/10/01/02/698100102.db2.gz RJZRLDSNFNIBMC-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN CC#CC(=O)N1CC(n2ccnc2)C1 801156945 698100120 /nfs/dbraw/zinc/10/01/20/698100120.db2.gz LGBQNDUCDMJUBT-UHFFFAOYSA-N 0 0 189.218 0.290 20 30 ACEDRN CC#CC(=O)NCC(=O)OC(C)(C)C 801156734 698100147 /nfs/dbraw/zinc/10/01/47/698100147.db2.gz CQYLZHSDVCBOIT-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)NC(C)(C)CC(=O)OC 801160788 698100340 /nfs/dbraw/zinc/10/03/40/698100340.db2.gz PMXFAIHVGUYEFB-UHFFFAOYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)Nc1c[nH]c(C(N)=O)c1 801167479 698100354 /nfs/dbraw/zinc/10/03/54/698100354.db2.gz WXBWHHPJTOWJIM-UHFFFAOYSA-N 0 0 191.190 0.075 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C[C@H]1CCOC1 801169048 698100362 /nfs/dbraw/zinc/10/03/62/698100362.db2.gz LWFBBBQCHWAVFF-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NCC1(C)CCOCC1 801167680 698100421 /nfs/dbraw/zinc/10/04/21/698100421.db2.gz ZUCWIXLCNVEOJL-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CC(=O)N[C@@H](C)COCCOC 801161417 698100428 /nfs/dbraw/zinc/10/04/28/698100428.db2.gz LMNKWAMBIRLHIP-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN CC#CC(=O)N(CC(=O)OC)C1CC1 801167669 698100432 /nfs/dbraw/zinc/10/04/32/698100432.db2.gz ZDZLYLDWPQRYNR-UHFFFAOYSA-N 0 0 195.218 0.174 20 30 ACEDRN CC#CC(=O)NC[C@@H]1COC(C)(C)O1 801169236 698100436 /nfs/dbraw/zinc/10/04/36/698100436.db2.gz QQGSJENZAFSBDE-MRVPVSSYSA-N 0 0 197.234 0.277 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(O)[C@@H](C)CC 801162235 698100440 /nfs/dbraw/zinc/10/04/40/698100440.db2.gz ZCYQJJIGTCDRFN-GXSJLCMTSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N[C@H](C)CC(=O)OCC 801168590 698100447 /nfs/dbraw/zinc/10/04/47/698100447.db2.gz HGGCCHSKHPIYBS-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)NC[C@H]1COC(C)(C)O1 801169237 698100480 /nfs/dbraw/zinc/10/04/80/698100480.db2.gz QQGSJENZAFSBDE-QMMMGPOBSA-N 0 0 197.234 0.277 20 30 ACEDRN CC#CC(=O)N[C@H](C(N)=O)C(C)(C)C 801167493 698100491 /nfs/dbraw/zinc/10/04/91/698100491.db2.gz XIROQZGWJANMSJ-MRVPVSSYSA-N 0 0 196.250 0.026 20 30 ACEDRN CC#CC(=O)N[C@H](C)COCCOC 801161416 698100501 /nfs/dbraw/zinc/10/05/01/698100501.db2.gz LMNKWAMBIRLHIP-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN CC#CC(=O)N[C@H](C)C[C@@H]1CCOC1 801169049 698100521 /nfs/dbraw/zinc/10/05/21/698100521.db2.gz LWFBBBQCHWAVFF-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@H](C(=O)OC)C1CC1 801162840 698100527 /nfs/dbraw/zinc/10/05/27/698100527.db2.gz BDOGBVYUYNMMEE-VIFPVBQESA-N 0 0 195.218 0.078 20 30 ACEDRN CC#CC(=O)NC[C@](C)(O)[C@@H](C)CC 801162239 698100579 /nfs/dbraw/zinc/10/05/79/698100579.db2.gz ZCYQJJIGTCDRFN-ONGXEEELSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N[C@@H](C)CC(=O)OCC 801168591 698100593 /nfs/dbraw/zinc/10/05/93/698100593.db2.gz HGGCCHSKHPIYBS-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)N[C@H](C)C[C@H]1CCOC1 801169046 698100596 /nfs/dbraw/zinc/10/05/96/698100596.db2.gz LWFBBBQCHWAVFF-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(O)[C@H](C)CC 801162238 698100599 /nfs/dbraw/zinc/10/05/99/698100599.db2.gz ZCYQJJIGTCDRFN-MWLCHTKSSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)NC[C@](C)(O)[C@H](C)CC 801162236 698100611 /nfs/dbraw/zinc/10/06/11/698100611.db2.gz ZCYQJJIGTCDRFN-KOLCDFICSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N[C@@H](C(=O)OC)C1CC1 801162839 698100615 /nfs/dbraw/zinc/10/06/15/698100615.db2.gz BDOGBVYUYNMMEE-SECBINFHSA-N 0 0 195.218 0.078 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C[C@@H]1CCOC1 801169047 698100628 /nfs/dbraw/zinc/10/06/28/698100628.db2.gz LWFBBBQCHWAVFF-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@@H]1C[C@H](OC)C1(C)C 801167607 698100630 /nfs/dbraw/zinc/10/06/30/698100630.db2.gz XORHWWAAEARXOO-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN CC#CC(=O)NCC1(CCOC)CC1 801174764 698100842 /nfs/dbraw/zinc/10/08/42/698100842.db2.gz VEXUPLUABBTBSD-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CC(=O)N1CCc2c[nH]nc2C1 801177090 698100873 /nfs/dbraw/zinc/10/08/73/698100873.db2.gz FVJCXXJSPGNIGV-UHFFFAOYSA-N 0 0 189.218 0.318 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C1CCOCC1 801171808 698100899 /nfs/dbraw/zinc/10/08/99/698100899.db2.gz JRLFVOBDSAVLMI-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N1CCN(CC)[C@H](C)C1 801178371 698100919 /nfs/dbraw/zinc/10/09/19/698100919.db2.gz MQPRIQUISHOHDC-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CC(=O)NC1(C(=O)OC)CCC1 801176768 698100931 /nfs/dbraw/zinc/10/09/31/698100931.db2.gz RWYLOENFQBSEJK-UHFFFAOYSA-N 0 0 195.218 0.222 20 30 ACEDRN CC#CC(=O)NCc1cccc(F)n1 801177521 698100935 /nfs/dbraw/zinc/10/09/35/698100935.db2.gz WPLQOPPRJDYXCT-UHFFFAOYSA-N 0 0 192.193 0.860 20 30 ACEDRN CC#CC(=O)NCc1ncccc1F 801177916 698100958 /nfs/dbraw/zinc/10/09/58/698100958.db2.gz DEQPBVIGPWWKDY-UHFFFAOYSA-N 0 0 192.193 0.860 20 30 ACEDRN CC#CC(=O)NCc1cc(C)ncn1 801177721 698100960 /nfs/dbraw/zinc/10/09/60/698100960.db2.gz DZNRXYKFXHXSJY-UHFFFAOYSA-N 0 0 189.218 0.425 20 30 ACEDRN CC#CC(=O)N1CCN(CC)[C@@H](C)C1 801178369 698100967 /nfs/dbraw/zinc/10/09/67/698100967.db2.gz MQPRIQUISHOHDC-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CC(=O)N[C@H](C)C1CCOCC1 801171807 698100975 /nfs/dbraw/zinc/10/09/75/698100975.db2.gz JRLFVOBDSAVLMI-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN COCCCn1nccc1C=NOC 802709692 698101418 /nfs/dbraw/zinc/10/14/18/698101418.db2.gz XRUSKTPVCGYHLN-UHFFFAOYSA-N 0 0 197.238 0.900 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCOC[C@@H]1C 804618514 698101589 /nfs/dbraw/zinc/10/15/89/698101589.db2.gz SPRGOQQIUYDNLY-VHSXEESVSA-N 0 0 195.262 0.799 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@@](C)(O)C1CC1 805579348 698101632 /nfs/dbraw/zinc/10/16/32/698101632.db2.gz IXBFOVKIHYRVAQ-WPRPVWTQSA-N 0 0 197.234 0.993 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@](C)(O)C1CC1 805579346 698101686 /nfs/dbraw/zinc/10/16/86/698101686.db2.gz IXBFOVKIHYRVAQ-WCBMZHEXSA-N 0 0 197.234 0.993 20 30 ACEDRN C#CCNC(=O)NC[C@@H](CO)C(C)C 804605036 698101663 /nfs/dbraw/zinc/10/16/63/698101663.db2.gz ADWBEBHGTQLQSC-VIFPVBQESA-N 0 0 198.266 0.183 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCOC[C@@H]1C 804618513 698101704 /nfs/dbraw/zinc/10/17/04/698101704.db2.gz SPRGOQQIUYDNLY-UWVGGRQHSA-N 0 0 195.262 0.799 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCOC[C@H]1C 804618512 698101795 /nfs/dbraw/zinc/10/17/95/698101795.db2.gz SPRGOQQIUYDNLY-NXEZZACHSA-N 0 0 195.262 0.799 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@](C)(O)C1CC1 805579343 698101809 /nfs/dbraw/zinc/10/18/09/698101809.db2.gz IXBFOVKIHYRVAQ-PSASIEDQSA-N 0 0 197.234 0.993 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@@](C)(O)C1CC1 805579345 698101814 /nfs/dbraw/zinc/10/18/14/698101814.db2.gz IXBFOVKIHYRVAQ-SCZZXKLOSA-N 0 0 197.234 0.993 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCOC[C@H]1C 804618515 698101846 /nfs/dbraw/zinc/10/18/46/698101846.db2.gz SPRGOQQIUYDNLY-ZJUUUORDSA-N 0 0 195.262 0.799 20 30 ACEDRN C#CCNC(=O)NC[C@H](CO)C(C)C 804605035 698101925 /nfs/dbraw/zinc/10/19/25/698101925.db2.gz ADWBEBHGTQLQSC-SECBINFHSA-N 0 0 198.266 0.183 20 30 ACEDRN N#Cc1ccncc1C(=O)OCCO 805715111 698102113 /nfs/dbraw/zinc/10/21/13/698102113.db2.gz MMNGRLRDGOWQIC-UHFFFAOYSA-N 0 0 192.174 0.102 20 30 ACEDRN C=CCCON1C(=O)CN(CC)C1=O 806673109 698102132 /nfs/dbraw/zinc/10/21/32/698102132.db2.gz XXOSNFYJIUIUIY-UHFFFAOYSA-N 0 0 198.222 0.778 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC1(C#N)CC1 812209592 698102799 /nfs/dbraw/zinc/10/27/99/698102799.db2.gz REJQCNBKIUJTSK-MRVPVSSYSA-N 0 0 191.234 0.611 20 30 ACEDRN C#CCN(C)C(=O)NCC1(C#N)CC1 812209253 698102801 /nfs/dbraw/zinc/10/28/01/698102801.db2.gz NFKNFBUVERBGKM-UHFFFAOYSA-N 0 0 191.234 0.565 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC1(C#N)CC1 812209594 698102820 /nfs/dbraw/zinc/10/28/20/698102820.db2.gz REJQCNBKIUJTSK-QMMMGPOBSA-N 0 0 191.234 0.611 20 30 ACEDRN C#CCON=Cc1cc(COC)on1 812233613 698103050 /nfs/dbraw/zinc/10/30/50/698103050.db2.gz XBRGPUNHINALOF-UHFFFAOYSA-N 0 0 194.190 0.805 20 30 ACEDRN CC[C@H](OC(=O)CCCC#N)C(N)=O 812615832 698103687 /nfs/dbraw/zinc/10/36/87/698103687.db2.gz NXNRDALTPLEOKA-ZETCQYMHSA-N 0 0 198.222 0.487 20 30 ACEDRN N#CCCCC(=O)O[C@H]1CCOC1=O 812619175 698103890 /nfs/dbraw/zinc/10/38/90/698103890.db2.gz ZJBNRYFLLFROEN-ZETCQYMHSA-N 0 0 197.190 0.539 20 30 ACEDRN N#CCCCC(=O)O[C@@H]1CCOC1=O 812619174 698103896 /nfs/dbraw/zinc/10/38/96/698103896.db2.gz ZJBNRYFLLFROEN-SSDOTTSWSA-N 0 0 197.190 0.539 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@](C)(O)C1CCC1 812671026 698104208 /nfs/dbraw/zinc/10/42/08/698104208.db2.gz RQASVLMEWMGYKZ-XVKPBYJWSA-N 0 0 197.234 0.993 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@](C)(O)C1CCC1 812671024 698104228 /nfs/dbraw/zinc/10/42/28/698104228.db2.gz RQASVLMEWMGYKZ-OIBJUYFYSA-N 0 0 197.234 0.993 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@](C)(O)C1CCC1 812671025 698104269 /nfs/dbraw/zinc/10/42/69/698104269.db2.gz RQASVLMEWMGYKZ-XCBNKYQSSA-N 0 0 197.234 0.993 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@](C)(O)C1CCC1 812671023 698104274 /nfs/dbraw/zinc/10/42/74/698104274.db2.gz RQASVLMEWMGYKZ-GMSGAONNSA-N 0 0 197.234 0.993 20 30 ACEDRN C#CCONC(=O)c1ncoc1CC 812786982 698104552 /nfs/dbraw/zinc/10/45/52/698104552.db2.gz XKXQMGGECSUPFN-UHFFFAOYSA-N 0 0 194.190 0.532 20 30 ACEDRN C#CCONC(=O)CC1(O)CCCC1 812786651 698104604 /nfs/dbraw/zinc/10/46/04/698104604.db2.gz QSYQYBGIULWSKR-UHFFFAOYSA-N 0 0 197.234 0.363 20 30 ACEDRN C#CCONC(=O)/C=C\c1ccc[nH]1 812786852 698104622 /nfs/dbraw/zinc/10/46/22/698104622.db2.gz TVFWNTCXALSWLK-WAYWQWQTSA-N 0 0 190.202 0.709 20 30 ACEDRN C#CCONC(=O)[C@@H](C)CCCOC 812787604 698104644 /nfs/dbraw/zinc/10/46/44/698104644.db2.gz ZUOQRNHQDOOSQM-VIFPVBQESA-N 0 0 199.250 0.730 20 30 ACEDRN C#CCO[N-]C(=O)[C@@H]1CCCC[N@H+]1C 812786637 698104678 /nfs/dbraw/zinc/10/46/78/698104678.db2.gz QJHIEEQCPHTUTM-VIFPVBQESA-N 0 0 196.250 0.152 20 30 ACEDRN C#CCONC(=O)/C=C/c1ccc[nH]1 812786851 698104691 /nfs/dbraw/zinc/10/46/91/698104691.db2.gz TVFWNTCXALSWLK-AATRIKPKSA-N 0 0 190.202 0.709 20 30 ACEDRN C#CCONC(=O)c1ccc(C#N)[nH]1 812786818 698104732 /nfs/dbraw/zinc/10/47/32/698104732.db2.gz WPMWSVKKABMWSX-UHFFFAOYSA-N 0 0 189.174 0.181 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NOC1CCC1 812787879 698104742 /nfs/dbraw/zinc/10/47/42/698104742.db2.gz BFIQPKLXHMBWJX-JTQLQIEISA-N 0 0 199.250 0.914 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NOC1CCC1 812787880 698104785 /nfs/dbraw/zinc/10/47/85/698104785.db2.gz BFIQPKLXHMBWJX-SNVBAGLBSA-N 0 0 199.250 0.914 20 30 ACEDRN C#CCONC(=O)[C@H](C)CCCOC 812787603 698104805 /nfs/dbraw/zinc/10/48/05/698104805.db2.gz ZUOQRNHQDOOSQM-SECBINFHSA-N 0 0 199.250 0.730 20 30 ACEDRN CC(Cn1cccn1)=NN[C@@H](C)CO 814865321 698105312 /nfs/dbraw/zinc/10/53/12/698105312.db2.gz UEBXVXILNCBCSR-VIFPVBQESA-N 0 0 196.254 0.229 20 30 ACEDRN C=CCOCCOC(=O)c1cc[nH]n1 815188456 698105659 /nfs/dbraw/zinc/10/56/59/698105659.db2.gz CBXAUXLUZZGZIU-UHFFFAOYSA-N 0 0 196.206 0.769 20 30 ACEDRN C#CC(=O)N1CC[C@H](O)C12CCCC2 817575009 698106244 /nfs/dbraw/zinc/10/62/44/698106244.db2.gz LDNJJYHDHCCGPF-VIFPVBQESA-N 0 0 193.246 0.526 20 30 ACEDRN N#CC1CN(C(=O)C2=COCCC2)C1 817559182 698106265 /nfs/dbraw/zinc/10/62/65/698106265.db2.gz YXZFHIPGHIVKJJ-UHFFFAOYSA-N 0 0 192.218 0.663 20 30 ACEDRN C#CC(=O)N(C)CC(C)(C)C#N 817605078 698106295 /nfs/dbraw/zinc/10/62/95/698106295.db2.gz KIEFOZSWXPTPIJ-UHFFFAOYSA-N 0 0 164.208 0.628 20 30 ACEDRN C#CC(=O)N1CC[C@@H](O)C12CCCC2 817575006 698106309 /nfs/dbraw/zinc/10/63/09/698106309.db2.gz LDNJJYHDHCCGPF-SECBINFHSA-N 0 0 193.246 0.526 20 30 ACEDRN C=C(CO)C(=O)N(C)CC(C)(C)C#N 817605534 698106317 /nfs/dbraw/zinc/10/63/17/698106317.db2.gz YCQIWXCKYCVLQP-UHFFFAOYSA-N 0 0 196.250 0.543 20 30 ACEDRN COCCONC[C@@H](C#N)CCC#N 819273427 698106591 /nfs/dbraw/zinc/10/65/91/698106591.db2.gz RATSPVDTSMYQNQ-SECBINFHSA-N 0 0 197.238 0.598 20 30 ACEDRN COCCONC[C@H](C#N)CCC#N 819273429 698106610 /nfs/dbraw/zinc/10/66/10/698106610.db2.gz RATSPVDTSMYQNQ-VIFPVBQESA-N 0 0 197.238 0.598 20 30 ACEDRN CSCCONCCC#N 819279241 698106722 /nfs/dbraw/zinc/10/67/22/698106722.db2.gz YKYUEKCIHOMGHH-UHFFFAOYSA-N 0 0 160.242 0.784 20 30 ACEDRN CC(C)OCCONCCC#N 819326964 698106999 /nfs/dbraw/zinc/10/69/99/698106999.db2.gz VIORWUSMZFSJEV-UHFFFAOYSA-N 0 0 172.228 0.846 20 30 ACEDRN C#CCNC(=O)CCNOCC1CC1 819330359 698107167 /nfs/dbraw/zinc/10/71/67/698107167.db2.gz OOCFSDXQTLGRJE-UHFFFAOYSA-N 0 0 196.250 0.057 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](C)CCO 820429506 698107404 /nfs/dbraw/zinc/10/74/04/698107404.db2.gz XAHCZTCYTKIURA-RKDXNWHRSA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](C)CCO 820429490 698107429 /nfs/dbraw/zinc/10/74/29/698107429.db2.gz XAHCZTCYTKIURA-BDAKNGLRSA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](C)CCO 820429499 698107445 /nfs/dbraw/zinc/10/74/45/698107445.db2.gz XAHCZTCYTKIURA-DTWKUNHWSA-N 0 0 198.266 0.326 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](C)CCO 820429505 698107458 /nfs/dbraw/zinc/10/74/58/698107458.db2.gz XAHCZTCYTKIURA-IUCAKERBSA-N 0 0 198.266 0.326 20 30 ACEDRN C#CC(=O)NCCCOC(C)(C)C 822256510 698108166 /nfs/dbraw/zinc/10/81/66/698108166.db2.gz RGUIYFYVFWMKFE-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#Cc1cnc(NC[C@@H](C)OC)nc1 828000170 698110933 /nfs/dbraw/zinc/11/09/33/698110933.db2.gz QZXXIOSJPFWZLR-MRVPVSSYSA-N 0 0 191.234 0.905 20 30 ACEDRN C=CCNCc1nn(CC)nc1C 824242393 698108668 /nfs/dbraw/zinc/10/86/68/698108668.db2.gz NMVMKQKYUZXHNB-UHFFFAOYSA-N 0 0 180.255 0.882 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)CCCO 837363696 698115691 /nfs/dbraw/zinc/11/56/91/698115691.db2.gz UQLDOZSCQZYWLF-SECBINFHSA-N 0 0 198.266 0.327 20 30 ACEDRN C=CCCNC(=O)[C@](C)(O)CC 824909227 698108945 /nfs/dbraw/zinc/10/89/45/698108945.db2.gz BAWSFICRPQMJAP-SECBINFHSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCNC(=O)[C@@](C)(O)CC 824909228 698108955 /nfs/dbraw/zinc/10/89/55/698108955.db2.gz BAWSFICRPQMJAP-VIFPVBQESA-N 0 0 171.240 0.840 20 30 ACEDRN C#CCNC(=O)Nc1ccn(CC)n1 824913667 698108986 /nfs/dbraw/zinc/10/89/86/698108986.db2.gz WHGOFMLJOAWSFI-UHFFFAOYSA-N 0 0 192.222 0.658 20 30 ACEDRN C=CCCNC(=O)[C@@H](O)CCC 824910721 698109206 /nfs/dbraw/zinc/10/92/06/698109206.db2.gz UFTNPNKFBGPQNX-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCNC(=O)c1cn(CC)nn1 824911156 698109313 /nfs/dbraw/zinc/10/93/13/698109313.db2.gz ZYQNVJFUDTVULO-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@](C)(C#N)CC 824990066 698109530 /nfs/dbraw/zinc/10/95/30/698109530.db2.gz BSMZFHONXHDLOI-IONNQARKSA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@](C)(C#N)CC 824990064 698109537 /nfs/dbraw/zinc/10/95/37/698109537.db2.gz BSMZFHONXHDLOI-APPZFPTMSA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@](C)(C#N)CC 824990065 698109547 /nfs/dbraw/zinc/10/95/47/698109547.db2.gz BSMZFHONXHDLOI-CBAPKCEASA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@](C)(C#N)CC 824990067 698109561 /nfs/dbraw/zinc/10/95/61/698109561.db2.gz BSMZFHONXHDLOI-VXNVDRBHSA-N 0 0 182.223 0.342 20 30 ACEDRN CO[C@@H](C)CCNC(=O)C#CC1CC1 837385412 698115863 /nfs/dbraw/zinc/11/58/63/698115863.db2.gz XWMHXHCXRNZYOP-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(CC)CC[S@@](C)=O 827976962 698110743 /nfs/dbraw/zinc/11/07/43/698110743.db2.gz XLKWLEQOUXXLQN-LLVKDONJSA-N 0 0 173.281 0.320 20 30 ACEDRN C#CCN(CC)Cc1cn[nH]n1 827991194 698110958 /nfs/dbraw/zinc/11/09/58/698110958.db2.gz NYTYDESITORWHC-UHFFFAOYSA-N 0 0 164.212 0.260 20 30 ACEDRN C#Cc1cnc(NC[C@H](C)OC)nc1 828000176 698110982 /nfs/dbraw/zinc/11/09/82/698110982.db2.gz QZXXIOSJPFWZLR-QMMMGPOBSA-N 0 0 191.234 0.905 20 30 ACEDRN C#CCN(CC)CC[S@](C)=O 827976963 698110989 /nfs/dbraw/zinc/11/09/89/698110989.db2.gz XLKWLEQOUXXLQN-NSHDSACASA-N 0 0 173.281 0.320 20 30 ACEDRN C#Cc1cnc(N(C)[C@H](C)C#C)nc1 828036256 698111399 /nfs/dbraw/zinc/11/13/99/698111399.db2.gz KDCCWXCFCHCTRU-SECBINFHSA-N 0 0 185.230 0.916 20 30 ACEDRN C#Cc1cnc(N(C)[C@@H](C)C#C)nc1 828036257 698111400 /nfs/dbraw/zinc/11/14/00/698111400.db2.gz KDCCWXCFCHCTRU-VIFPVBQESA-N 0 0 185.230 0.916 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCCN1C=O 829974561 698112909 /nfs/dbraw/zinc/11/29/09/698112909.db2.gz DBZJCACIGXUWOU-RKDXNWHRSA-N 0 0 196.250 0.298 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCCN1C=O 829974560 698112946 /nfs/dbraw/zinc/11/29/46/698112946.db2.gz DBZJCACIGXUWOU-IUCAKERBSA-N 0 0 196.250 0.298 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCCN1C=O 829974557 698112986 /nfs/dbraw/zinc/11/29/86/698112986.db2.gz DBZJCACIGXUWOU-BDAKNGLRSA-N 0 0 196.250 0.298 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCCN1C=O 829974559 698113098 /nfs/dbraw/zinc/11/30/98/698113098.db2.gz DBZJCACIGXUWOU-DTWKUNHWSA-N 0 0 196.250 0.298 20 30 ACEDRN C#CC1CCN(Cc2cn[nH]n2)CC1 830350690 698113429 /nfs/dbraw/zinc/11/34/29/698113429.db2.gz GLSQPXCBVBYXTE-UHFFFAOYSA-N 0 0 190.250 0.650 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(CC)OCC 831455032 698113879 /nfs/dbraw/zinc/11/38/79/698113879.db2.gz URTSTXGTSOMEIC-SECBINFHSA-N 0 0 187.239 0.723 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(CC)OCC 831455034 698113929 /nfs/dbraw/zinc/11/39/29/698113929.db2.gz URTSTXGTSOMEIC-VIFPVBQESA-N 0 0 187.239 0.723 20 30 ACEDRN CC(C)C#CC(=O)N1CC(F)C1 832039698 698114274 /nfs/dbraw/zinc/11/42/74/698114274.db2.gz PKPPDZPVWBLGOB-UHFFFAOYSA-N 0 0 169.199 0.826 20 30 ACEDRN C#CCN(C)C(=O)CCCF 834320042 698114306 /nfs/dbraw/zinc/11/43/06/698114306.db2.gz ABCQKUVUYPRKGM-UHFFFAOYSA-N 0 0 157.188 0.828 20 30 ACEDRN CON=C1CCn2ccnc21 834938564 698114497 /nfs/dbraw/zinc/11/44/97/698114497.db2.gz LJKJSHYYQNKFRT-UHFFFAOYSA-N 0 0 151.169 0.637 20 30 ACEDRN CC[C@@H](C)CC=NN1CC(=O)NC1=O 834932089 698114612 /nfs/dbraw/zinc/11/46/12/698114612.db2.gz AEOGETQTEAXJJD-SSDOTTSWSA-N 0 0 197.238 0.960 20 30 ACEDRN CC[C@H](C)CC=NN1CC(=O)NC1=O 834932091 698114629 /nfs/dbraw/zinc/11/46/29/698114629.db2.gz AEOGETQTEAXJJD-ZETCQYMHSA-N 0 0 197.238 0.960 20 30 ACEDRN CC(C)C#CC(=O)NCCC[C@H](C)O 834702190 698114643 /nfs/dbraw/zinc/11/46/43/698114643.db2.gz YOKZCSALXNRRRC-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN CC(C)C#CC(=O)NCCC[C@@H](C)O 834702192 698114704 /nfs/dbraw/zinc/11/47/04/698114704.db2.gz YOKZCSALXNRRRC-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CCOC(=O)c1cncn1C 835269539 698114942 /nfs/dbraw/zinc/11/49/42/698114942.db2.gz MHRHAEPNJPLJIO-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OCCCC#N 835266380 698114966 /nfs/dbraw/zinc/11/49/66/698114966.db2.gz ZOGSSIHSRBELQM-VIFPVBQESA-N 0 0 195.218 0.872 20 30 ACEDRN C#CCO[C@H](C)C(=O)OCCCC#N 835266377 698115024 /nfs/dbraw/zinc/11/50/24/698115024.db2.gz ZOGSSIHSRBELQM-SECBINFHSA-N 0 0 195.218 0.872 20 30 ACEDRN C=CCONC(=O)C[C@@](C)(O)C=C 837048324 698115215 /nfs/dbraw/zinc/11/52/15/698115215.db2.gz OIADIVQJVASTPQ-VIFPVBQESA-N 0 0 185.223 0.547 20 30 ACEDRN C=CCONC(=O)[C@H]1CCSC1 837048470 698115251 /nfs/dbraw/zinc/11/52/51/698115251.db2.gz SYWALWOTAVSKMI-ZETCQYMHSA-N 0 0 187.264 0.973 20 30 ACEDRN C=CCONC(=O)[C@@H]1CCSC1 837048468 698115293 /nfs/dbraw/zinc/11/52/93/698115293.db2.gz SYWALWOTAVSKMI-SSDOTTSWSA-N 0 0 187.264 0.973 20 30 ACEDRN C=CCONC(=O)C[C@](C)(O)C=C 837048308 698115430 /nfs/dbraw/zinc/11/54/30/698115430.db2.gz OIADIVQJVASTPQ-SECBINFHSA-N 0 0 185.223 0.547 20 30 ACEDRN COCC(C)(C)NC(=O)C#CC1CC1 837389068 698115694 /nfs/dbraw/zinc/11/56/94/698115694.db2.gz FULZPMDOJMMLAD-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)N1C[C@@H](O)C[C@@H](C)C1 837363784 698115696 /nfs/dbraw/zinc/11/56/96/698115696.db2.gz WJLRSTIQTDUJDY-BDAKNGLRSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNC(=O)N[C@@H](CC)[C@@H](C)O 837363775 698115702 /nfs/dbraw/zinc/11/57/02/698115702.db2.gz WCKQNJCBOANFRB-SFYZADRCSA-N 0 0 184.239 0.078 20 30 ACEDRN COCC[C@H](C)NC(=O)C#CC1CC1 837384085 698115705 /nfs/dbraw/zinc/11/57/05/698115705.db2.gz RXQLJMCISILRKI-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)NC[C@@H](O)C1CCC1 837363419 698115710 /nfs/dbraw/zinc/11/57/10/698115710.db2.gz SGSQBJZHADZLBV-SECBINFHSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)NC[C@H](O)C1CCC1 837363421 698115719 /nfs/dbraw/zinc/11/57/19/698115719.db2.gz SGSQBJZHADZLBV-VIFPVBQESA-N 0 0 196.250 0.080 20 30 ACEDRN COCCCN(C)C(=O)C#CC1CC1 837371192 698115730 /nfs/dbraw/zinc/11/57/30/698115730.db2.gz YGNKYZBROWLDES-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCO[C@H]1CC 837362939 698115745 /nfs/dbraw/zinc/11/57/45/698115745.db2.gz MACRTDIBOKQHSA-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN C#CCNC(=O)N[C@@H](CC)[C@H](C)O 837363776 698115753 /nfs/dbraw/zinc/11/57/53/698115753.db2.gz WCKQNJCBOANFRB-YUMQZZPRSA-N 0 0 184.239 0.078 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@H]1C(C)C 837363201 698115782 /nfs/dbraw/zinc/11/57/82/698115782.db2.gz PBDJCBISFDFLCD-DTWKUNHWSA-N 0 0 180.251 0.963 20 30 ACEDRN COC[C@@H](C)CNC(=O)C#CC1CC1 837367155 698115789 /nfs/dbraw/zinc/11/57/89/698115789.db2.gz GQFGIXUXKWTPRR-VIFPVBQESA-N 0 0 195.262 0.799 20 30 ACEDRN COC[C@H](C)CNC(=O)C#CC1CC1 837367154 698115817 /nfs/dbraw/zinc/11/58/17/698115817.db2.gz GQFGIXUXKWTPRR-SECBINFHSA-N 0 0 195.262 0.799 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)CC(C)(C)O 837363378 698115907 /nfs/dbraw/zinc/11/59/07/698115907.db2.gz RRRZNGUMIYESGY-QMMMGPOBSA-N 0 0 198.266 0.468 20 30 ACEDRN O=C(C#CC1CC1)Nc1cc[nH]n1 837371930 698115914 /nfs/dbraw/zinc/11/59/14/698115914.db2.gz HBDSQRPUBCAKDJ-UHFFFAOYSA-N 0 0 175.191 0.762 20 30 ACEDRN C#CCNC(=O)N[C@H](C)CC(C)(C)O 837363375 698115923 /nfs/dbraw/zinc/11/59/23/698115923.db2.gz RRRZNGUMIYESGY-MRVPVSSYSA-N 0 0 198.266 0.468 20 30 ACEDRN CO[C@H](C)CCNC(=O)C#CC1CC1 837385411 698115951 /nfs/dbraw/zinc/11/59/51/698115951.db2.gz XWMHXHCXRNZYOP-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)N[C@H](CC)[C@H](C)O 837363774 698115957 /nfs/dbraw/zinc/11/59/57/698115957.db2.gz WCKQNJCBOANFRB-JGVFFNPUSA-N 0 0 184.239 0.078 20 30 ACEDRN C#CCNC(=O)N(C)CC#CC 837362978 698115971 /nfs/dbraw/zinc/11/59/71/698115971.db2.gz MNDVJLMSAKVRRY-UHFFFAOYSA-N 0 0 164.208 0.284 20 30 ACEDRN C#CCNC(=O)N1CC(OCC)C1 837363166 698116016 /nfs/dbraw/zinc/11/60/16/698116016.db2.gz OIUZKSHLVMWKTN-UHFFFAOYSA-N 0 0 182.223 0.050 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCC[C@H]1CO 837363283 698116021 /nfs/dbraw/zinc/11/60/21/698116021.db2.gz QRVRSJRVAXJXDN-IUCAKERBSA-N 0 0 196.250 0.080 20 30 ACEDRN C#CCNC(=O)N[C@H](CC)[C@@H](C)O 837363773 698116030 /nfs/dbraw/zinc/11/60/30/698116030.db2.gz WCKQNJCBOANFRB-HTQZYQBOSA-N 0 0 184.239 0.078 20 30 ACEDRN COCC[C@@H](C)NC(=O)C#CC1CC1 837384082 698116036 /nfs/dbraw/zinc/11/60/36/698116036.db2.gz RXQLJMCISILRKI-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)CCCO 837363697 698116040 /nfs/dbraw/zinc/11/60/40/698116040.db2.gz UQLDOZSCQZYWLF-VIFPVBQESA-N 0 0 198.266 0.327 20 30 ACEDRN CO[C@H](C)[C@H](C)NC(=O)C#CC1CC1 837570626 698116526 /nfs/dbraw/zinc/11/65/26/698116526.db2.gz ZUKYELZNDVNOSS-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)C#CC1CC1 837542505 698116650 /nfs/dbraw/zinc/11/66/50/698116650.db2.gz OFKRKLPUDMKCSJ-MRVPVSSYSA-N 0 0 161.204 0.538 20 30 ACEDRN C#C[C@H](CC)NC(=O)C#CC1CC1 837576653 698116784 /nfs/dbraw/zinc/11/67/84/698116784.db2.gz YUCMZKHQMALCSU-SNVBAGLBSA-N 0 0 175.231 0.928 20 30 ACEDRN C#CCN(C)C(=O)C#CC1CC1 837573151 698116858 /nfs/dbraw/zinc/11/68/58/698116858.db2.gz RCFASUMWRSPCED-UHFFFAOYSA-N 0 0 161.204 0.491 20 30 ACEDRN CO[C@@H](C)[C@H](C)NC(=O)C#CC1CC1 837570627 698116916 /nfs/dbraw/zinc/11/69/16/698116916.db2.gz ZUKYELZNDVNOSS-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN O=C(C#CC1CC1)N1CCCCO1 837568665 698116928 /nfs/dbraw/zinc/11/69/28/698116928.db2.gz PFQPYPDPBNERME-UHFFFAOYSA-N 0 0 179.219 0.954 20 30 ACEDRN CC#CC(=O)NC1CN(C(C)C)C1 837545266 698116958 /nfs/dbraw/zinc/11/69/58/698116958.db2.gz JZNVIICAOJPEJS-UHFFFAOYSA-N 0 0 180.251 0.219 20 30 ACEDRN C#C[C@H](C)NC(=O)C#CC1CC1 837542506 698116963 /nfs/dbraw/zinc/11/69/63/698116963.db2.gz OFKRKLPUDMKCSJ-QMMMGPOBSA-N 0 0 161.204 0.538 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C#CC1CC1 837576652 698116965 /nfs/dbraw/zinc/11/69/65/698116965.db2.gz YUCMZKHQMALCSU-JTQLQIEISA-N 0 0 175.231 0.928 20 30 ACEDRN CN(CCCO)C(=O)C#CC(C)(C)C 837599945 698117194 /nfs/dbraw/zinc/11/71/94/698117194.db2.gz LJIRRQPIWICNBW-UHFFFAOYSA-N 0 0 197.278 0.877 20 30 ACEDRN CSCCONC(=O)C#CC1CC1 837590329 698117277 /nfs/dbraw/zinc/11/72/77/698117277.db2.gz YVEYOMUORCJYQY-UHFFFAOYSA-N 0 0 199.275 0.811 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C#CC1CC1 837583986 698117301 /nfs/dbraw/zinc/11/73/01/698117301.db2.gz MGMADIRBINQDKN-SECBINFHSA-N 0 0 175.231 0.880 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)C#CC1CC1 837583987 698117312 /nfs/dbraw/zinc/11/73/12/698117312.db2.gz MGMADIRBINQDKN-VIFPVBQESA-N 0 0 175.231 0.880 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC1(C#N)CCC1 837746168 698117614 /nfs/dbraw/zinc/11/76/14/698117614.db2.gz HURRSQGHEAOTDA-MRVPVSSYSA-N 0 0 195.218 0.770 20 30 ACEDRN C=CCONC(=O)C#CC1CC1 837692144 698117776 /nfs/dbraw/zinc/11/77/76/698117776.db2.gz SUOQKSHQNKYWDQ-UHFFFAOYSA-N 0 0 165.192 0.634 20 30 ACEDRN C=C[C@H](O)C(=O)OCC1(C#N)CCC1 837746174 698117869 /nfs/dbraw/zinc/11/78/69/698117869.db2.gz HURRSQGHEAOTDA-QMMMGPOBSA-N 0 0 195.218 0.770 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@@H](OCC)C1 837733976 698117889 /nfs/dbraw/zinc/11/78/89/698117889.db2.gz KHZISAAWTATZJH-DTORHVGOSA-N 0 0 181.235 0.693 20 30 ACEDRN CC(C)ONC(=O)C#CC1CC1 837681799 698117928 /nfs/dbraw/zinc/11/79/28/698117928.db2.gz YKJLAZUUQLGYHC-UHFFFAOYSA-N 0 0 167.208 0.856 20 30 ACEDRN CCC[C@@H](OC)C(=O)OCC#N 837805474 698118116 /nfs/dbraw/zinc/11/81/16/698118116.db2.gz PCAQWQWCSIZJGW-SSDOTTSWSA-N 0 0 171.196 0.868 20 30 ACEDRN CCC(=NOCC(N)=O)[C@H]1C[C@@H]1C 841632229 698119489 /nfs/dbraw/zinc/11/94/89/698119489.db2.gz UGHINDQRLIPZSS-BQBZGAKWSA-N 0 0 184.239 0.910 20 30 ACEDRN CCC(=NOCC(N)=O)[C@H]1C[C@H]1C 841632247 698119582 /nfs/dbraw/zinc/11/95/82/698119582.db2.gz UGHINDQRLIPZSS-RQJHMYQMSA-N 0 0 184.239 0.910 20 30 ACEDRN CCC(COC)=NN(C)C[C@@H](C)O 841654904 698119667 /nfs/dbraw/zinc/11/96/67/698119667.db2.gz UXOXQKSASCOJKQ-MRVPVSSYSA-N 0 0 188.271 0.711 20 30 ACEDRN CCC(COC)=NN(C)C[C@H](C)O 841654907 698119703 /nfs/dbraw/zinc/11/97/03/698119703.db2.gz UXOXQKSASCOJKQ-QMMMGPOBSA-N 0 0 188.271 0.711 20 30 ACEDRN CCC(=NOCC(N)=O)[C@@H]1C[C@@H]1C 841632237 698119731 /nfs/dbraw/zinc/11/97/31/698119731.db2.gz UGHINDQRLIPZSS-NKWVEPMBSA-N 0 0 184.239 0.910 20 30 ACEDRN CCC(=NOCC(N)=O)[C@@H]1C[C@H]1C 841632239 698119734 /nfs/dbraw/zinc/11/97/34/698119734.db2.gz UGHINDQRLIPZSS-RNFRBKRXSA-N 0 0 184.239 0.910 20 30 ACEDRN C#CCON=Cc1cnn(CC)n1 841638999 698119748 /nfs/dbraw/zinc/11/97/48/698119748.db2.gz IJWZXQBFUZCBQA-UHFFFAOYSA-N 0 0 178.195 0.282 20 30 ACEDRN CSCCON=Cc1cnon1 841636445 698119772 /nfs/dbraw/zinc/11/97/72/698119772.db2.gz NDIYZLVPARWMSO-UHFFFAOYSA-N 0 0 187.224 0.783 20 30 ACEDRN C=C[C@H](C)ONC(=O)NCCCO 844284559 698120836 /nfs/dbraw/zinc/12/08/36/698120836.db2.gz UMFLBFOEPGQJMV-ZETCQYMHSA-N 0 0 188.227 0.174 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NCCCO 844284552 698120851 /nfs/dbraw/zinc/12/08/51/698120851.db2.gz UMFLBFOEPGQJMV-SSDOTTSWSA-N 0 0 188.227 0.174 20 30 ACEDRN C=C[C@H](C)ON=Cc1cnn(C)n1 844620267 698121351 /nfs/dbraw/zinc/12/13/51/698121351.db2.gz JFVCRSOYMVVEHD-ZETCQYMHSA-N 0 0 180.211 0.740 20 30 ACEDRN C=C[C@H](C)ON=C1COCCOC1 844620816 698121522 /nfs/dbraw/zinc/12/15/22/698121522.db2.gz QIRGFAFSLXGPGN-QMMMGPOBSA-N 0 0 185.223 0.980 20 30 ACEDRN C=C[C@@H](C)ON=Cc1cnn(C)n1 844620266 698121597 /nfs/dbraw/zinc/12/15/97/698121597.db2.gz JFVCRSOYMVVEHD-SSDOTTSWSA-N 0 0 180.211 0.740 20 30 ACEDRN C=C(C)CON=Cc1cnn(C)n1 844619828 698121640 /nfs/dbraw/zinc/12/16/40/698121640.db2.gz MFKYWAGOTNXFNY-UHFFFAOYSA-N 0 0 180.211 0.742 20 30 ACEDRN C=C[C@@H](C)ON=C1COCCOC1 844620815 698121713 /nfs/dbraw/zinc/12/17/13/698121713.db2.gz QIRGFAFSLXGPGN-MRVPVSSYSA-N 0 0 185.223 0.980 20 30 ACEDRN C=C(C)CONC(=O)c1cnc[nH]1 846538915 698122192 /nfs/dbraw/zinc/12/21/92/698122192.db2.gz LSFZOHMBCMEASO-UHFFFAOYSA-N 0 0 181.195 0.647 20 30 ACEDRN C=C(C)CONC(=O)c1cocn1 846538919 698122223 /nfs/dbraw/zinc/12/22/23/698122223.db2.gz LTOKBJLZFLFOLR-UHFFFAOYSA-N 0 0 182.179 0.912 20 30 ACEDRN C=C(C)CO[N-]C(=O)[C@H](C)[NH+](C)C 846537300 698122245 /nfs/dbraw/zinc/12/22/45/698122245.db2.gz JQZUONSLABBGCJ-QMMMGPOBSA-N 0 0 186.255 0.560 20 30 ACEDRN C=C(C)CONC(=O)c1ccon1 846538348 698122286 /nfs/dbraw/zinc/12/22/86/698122286.db2.gz PMZLGUJSFZSISP-UHFFFAOYSA-N 0 0 182.179 0.912 20 30 ACEDRN C=C(C)CONC(=O)c1ccn(C)n1 846538620 698122304 /nfs/dbraw/zinc/12/23/04/698122304.db2.gz KJMDYEFMJDJNGG-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN CC#CCN1CCN(OC)CC1 846979006 698122956 /nfs/dbraw/zinc/12/29/56/698122956.db2.gz PHHXZXVUJAPXPZ-UHFFFAOYSA-N 0 0 168.240 0.189 20 30 ACEDRN CCC#C[C@@H](C)N1CCN(OC)CC1 846975998 698123192 /nfs/dbraw/zinc/12/31/92/698123192.db2.gz JKYCZTDZGLLHRL-LLVKDONJSA-N 0 0 196.294 0.967 20 30 ACEDRN CCC#C[C@H](C)N1CCN(OC)CC1 846976002 698123269 /nfs/dbraw/zinc/12/32/69/698123269.db2.gz JKYCZTDZGLLHRL-NSHDSACASA-N 0 0 196.294 0.967 20 30 ACEDRN C#CCNC(=O)CN[C@H](CC)CC#N 846992188 698123644 /nfs/dbraw/zinc/12/36/44/698123644.db2.gz KILRPNSSCIFEOQ-SECBINFHSA-N 0 0 193.250 0.018 20 30 ACEDRN CC[C@@H](CC#N)NCC1OCCO1 846984549 698123710 /nfs/dbraw/zinc/12/37/10/698123710.db2.gz BUVQRIJRGIDLIX-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN C#CCNC(=O)CN[C@@H](CC)CC#N 846992201 698123770 /nfs/dbraw/zinc/12/37/70/698123770.db2.gz KILRPNSSCIFEOQ-VIFPVBQESA-N 0 0 193.250 0.018 20 30 ACEDRN CC[C@H](CC#N)NCC1OCCO1 846984544 698123794 /nfs/dbraw/zinc/12/37/94/698123794.db2.gz BUVQRIJRGIDLIX-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CC[C@](C)(C#N)C(=O)O[C@H]1CNOC1 848058220 698124420 /nfs/dbraw/zinc/12/44/20/698124420.db2.gz PKYXFJZHFATYDB-IONNQARKSA-N 0 0 198.222 0.373 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)O[C@H]1CNOC1 848058219 698124522 /nfs/dbraw/zinc/12/45/22/698124522.db2.gz PKYXFJZHFATYDB-CBAPKCEASA-N 0 0 198.222 0.373 20 30 ACEDRN CC(C)(C)C#CC(=O)O[C@H]1CNOC1 848057485 698124533 /nfs/dbraw/zinc/12/45/33/698124533.db2.gz UXCRQQLMHVRSAB-QMMMGPOBSA-N 0 0 197.234 0.483 20 30 ACEDRN N#CCCCC(=O)O[C@H]1CNOC1 848058428 698124574 /nfs/dbraw/zinc/12/45/74/698124574.db2.gz YLKXNKIDLPVNGW-ZETCQYMHSA-N 0 0 184.195 0.127 20 30 ACEDRN CC(C)(C#N)CC(=O)O[C@H]1CNOC1 848058713 698124600 /nfs/dbraw/zinc/12/46/00/698124600.db2.gz KOTWIGPJRMNIOP-ZETCQYMHSA-N 0 0 198.222 0.373 20 30 ACEDRN C=CC(C)(C)C(=O)O[C@H]1CNOC1 848057595 698124639 /nfs/dbraw/zinc/12/46/39/698124639.db2.gz ROZZEWZZWVROKI-ZETCQYMHSA-N 0 0 185.223 0.645 20 30 ACEDRN C#CCO[C@H](C)C(=O)NCC=C=C 848113679 698124835 /nfs/dbraw/zinc/12/48/35/698124835.db2.gz JOVJZXZZIHLHIB-SECBINFHSA-N 0 0 179.219 0.482 20 30 ACEDRN C#CCO[C@@H](C)C(=O)NCC=C=C 848113680 698124857 /nfs/dbraw/zinc/12/48/57/698124857.db2.gz JOVJZXZZIHLHIB-VIFPVBQESA-N 0 0 179.219 0.482 20 30 ACEDRN C=CCCCC(=O)O[C@H]1CNOC1 848060154 698124946 /nfs/dbraw/zinc/12/49/46/698124946.db2.gz LPUOPDFKFNEEHG-QMMMGPOBSA-N 0 0 185.223 0.789 20 30 ACEDRN C#CCOCCOC(=O)CCCF 850894588 698126486 /nfs/dbraw/zinc/12/64/86/698126486.db2.gz GUHUVLHKROHPEO-UHFFFAOYSA-N 0 0 188.198 0.929 20 30 ACEDRN CN(CCC#N)c1cnc(F)cn1 853083164 698127503 /nfs/dbraw/zinc/12/75/03/698127503.db2.gz SKRQEUIKTKFQTQ-UHFFFAOYSA-N 0 0 180.186 0.966 20 30 ACEDRN C#CCNC(=S)N[C@@H]1C[C@]1(C)OC 853042671 698127735 /nfs/dbraw/zinc/12/77/35/698127735.db2.gz GTCKHKCITFORKV-APPZFPTMSA-N 0 0 198.291 0.261 20 30 ACEDRN C=CCNC(=S)N[C@H]1C[C@H](O)C1 853050759 698127761 /nfs/dbraw/zinc/12/77/61/698127761.db2.gz QOXJQBFZYLOBOE-LJGSYFOKSA-N 0 0 186.280 0.160 20 30 ACEDRN CON=Cc1cnc2n1CCC2 853290322 698127886 /nfs/dbraw/zinc/12/78/86/698127886.db2.gz ZOVIJGAYNSZIOV-UHFFFAOYSA-N 0 0 165.196 0.810 20 30 ACEDRN CON=C(C)Cn1cncn1 853290292 698127920 /nfs/dbraw/zinc/12/79/20/698127920.db2.gz ZLKGUADGAVSYBQ-UHFFFAOYSA-N 0 0 154.173 0.300 20 30 ACEDRN CCCNN=C(C)Cn1cncn1 853290536 698127995 /nfs/dbraw/zinc/12/79/95/698127995.db2.gz ZTJYYEKUVXYWCS-UHFFFAOYSA-N 0 0 181.243 0.654 20 30 ACEDRN C#Cc1cccnc1N(C)CCO 853083484 698128102 /nfs/dbraw/zinc/12/81/02/698128102.db2.gz WTRRWCVRFCGBNW-UHFFFAOYSA-N 0 0 176.219 0.491 20 30 ACEDRN N#CCC1(CON=C(N)CCO)CC1 853687246 698128425 /nfs/dbraw/zinc/12/84/25/698128425.db2.gz MVPTWPVMGAJODW-UHFFFAOYSA-N 0 0 197.238 0.561 20 30 ACEDRN COCCNC(=O)C#CC(C)C 854118752 698128755 /nfs/dbraw/zinc/12/87/55/698128755.db2.gz YBWWYKYSVZJUKB-UHFFFAOYSA-N 0 0 169.224 0.408 20 30 ACEDRN C=CCONC(=O)NC[C@H](O)CC 854118620 698128760 /nfs/dbraw/zinc/12/87/60/698128760.db2.gz TXFWKNQFYRJNPR-SSDOTTSWSA-N 0 0 188.227 0.174 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@H]1C[C@H](O)C1 854080563 698128790 /nfs/dbraw/zinc/12/87/90/698128790.db2.gz UKFSQNOAWLPWAJ-IWSPIJDZSA-N 0 0 196.250 0.221 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC[C@H](O)CC 854080040 698128808 /nfs/dbraw/zinc/12/88/08/698128808.db2.gz LGUFDRXEZNIDKG-DTWKUNHWSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC/C=C\CO 854080453 698128833 /nfs/dbraw/zinc/12/88/33/698128833.db2.gz SAPWFIVIIPFNGZ-SSJHQANKSA-N 0 0 196.250 0.246 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC/C=C/CO 854080459 698128845 /nfs/dbraw/zinc/12/88/45/698128845.db2.gz SAPWFIVIIPFNGZ-VUHVRTRXSA-N 0 0 196.250 0.246 20 30 ACEDRN C=CCONC(=O)NCC[C@H](C)O 854118076 698128896 /nfs/dbraw/zinc/12/88/96/698128896.db2.gz MOUMGCWXTCXHKW-ZETCQYMHSA-N 0 0 188.227 0.174 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC[C@H](O)CC 854080041 698128916 /nfs/dbraw/zinc/12/89/16/698128916.db2.gz LGUFDRXEZNIDKG-RKDXNWHRSA-N 0 0 198.266 0.468 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC/C=C/CO 854080452 698128920 /nfs/dbraw/zinc/12/89/20/698128920.db2.gz SAPWFIVIIPFNGZ-CYNONHLPSA-N 0 0 196.250 0.246 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@H]1C[C@H](O)C1 854080562 698128936 /nfs/dbraw/zinc/12/89/36/698128936.db2.gz UKFSQNOAWLPWAJ-CIUDSAMLSA-N 0 0 196.250 0.221 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC/C=C\CO 854080458 698128938 /nfs/dbraw/zinc/12/89/38/698128938.db2.gz SAPWFIVIIPFNGZ-UDIARPCQSA-N 0 0 196.250 0.246 20 30 ACEDRN C=CCCNC(=O)NOCC=C 854118733 698128976 /nfs/dbraw/zinc/12/89/76/698128976.db2.gz VQCRNKNTSZJIJX-UHFFFAOYSA-N 0 0 170.212 0.979 20 30 ACEDRN CC(C)C#CC(=O)N1CCOCC1 854131007 698129467 /nfs/dbraw/zinc/12/94/67/698129467.db2.gz NJEXCWDNKHPAGE-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H]1CCCO1 854123823 698129499 /nfs/dbraw/zinc/12/94/99/698129499.db2.gz ITDYVVUMULGGLD-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H]1CCCO1 854123824 698129538 /nfs/dbraw/zinc/12/95/38/698129538.db2.gz ITDYVVUMULGGLD-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CC[C@H](CO)N(C)C(=O)C#CC(C)C 854688235 698129690 /nfs/dbraw/zinc/12/96/90/698129690.db2.gz XJYPCBQRRPZTGD-SNVBAGLBSA-N 0 0 197.278 0.875 20 30 ACEDRN C#CCCCC(=O)N1CCOCCN1 854694030 698129990 /nfs/dbraw/zinc/12/99/90/698129990.db2.gz DQMZKNPIXCBCTD-UHFFFAOYSA-N 0 0 196.250 0.153 20 30 ACEDRN CC(C)C#CC(=O)N1CCOCCN1 854691238 698130017 /nfs/dbraw/zinc/13/00/17/698130017.db2.gz YOOSUBUJGYXIHO-UHFFFAOYSA-N 0 0 196.250 0.009 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)c1ncc[nH]1 854695498 698130051 /nfs/dbraw/zinc/13/00/51/698130051.db2.gz ZJNDYOMTSAXELL-SNVBAGLBSA-N 0 0 191.234 0.941 20 30 ACEDRN CC[C@@H](CO)N(C)C(=O)C#CC(C)C 854688234 698130057 /nfs/dbraw/zinc/13/00/57/698130057.db2.gz XJYPCBQRRPZTGD-JTQLQIEISA-N 0 0 197.278 0.875 20 30 ACEDRN C=CCCCC(=O)N1CCOCCN1 854691685 698130023 /nfs/dbraw/zinc/13/00/23/698130023.db2.gz SFCVSPVIDURFLJ-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)c1ncc[nH]1 854695497 698130037 /nfs/dbraw/zinc/13/00/37/698130037.db2.gz ZJNDYOMTSAXELL-JTQLQIEISA-N 0 0 191.234 0.941 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@H](F)[C@H](F)C1 854781361 698130239 /nfs/dbraw/zinc/13/02/39/698130239.db2.gz RFFBSHJQQSYRDV-DSYKOEDSSA-N 0 0 191.177 0.052 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](F)[C@H](F)C1 854781362 698130294 /nfs/dbraw/zinc/13/02/94/698130294.db2.gz RFFBSHJQQSYRDV-XVMARJQXSA-N 0 0 191.177 0.052 20 30 ACEDRN C#CCONC(=O)C[C@@H](O)CCC 855606687 698130866 /nfs/dbraw/zinc/13/08/66/698130866.db2.gz NWWXGPXYWZHZQJ-QMMMGPOBSA-N 0 0 185.223 0.219 20 30 ACEDRN C#CCONC(=O)/C=C(\C)COC 855605988 698130927 /nfs/dbraw/zinc/13/09/27/698130927.db2.gz DOVXZBMBSCKRIO-SOFGYWHQSA-N 0 0 183.207 0.260 20 30 ACEDRN C#CCONC(=O)/C=C(/C)COC 855605989 698130939 /nfs/dbraw/zinc/13/09/39/698130939.db2.gz DOVXZBMBSCKRIO-VURMDHGXSA-N 0 0 183.207 0.260 20 30 ACEDRN C#CCONC(=O)c1c[nH]nc1CC 855603399 698130963 /nfs/dbraw/zinc/13/09/63/698130963.db2.gz NIQGEFZSAFENTH-UHFFFAOYSA-N 0 0 193.206 0.267 20 30 ACEDRN C#CCC(C)(C)C(=O)NC[C@H](O)CC 855744622 698131516 /nfs/dbraw/zinc/13/15/16/698131516.db2.gz QFOVVXMKIGKMHT-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC[C@@H](O)CNC(=O)C#CC(C)C 855744237 698131521 /nfs/dbraw/zinc/13/15/21/698131521.db2.gz HHZSFMYQXRCTQE-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCCCC(=O)NC[C@H](O)CC 855744477 698131536 /nfs/dbraw/zinc/13/15/36/698131536.db2.gz MDXYWFZJWKLRSU-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC(=O)N(C)CC1=CCCOC1 855741411 698131560 /nfs/dbraw/zinc/13/15/60/698131560.db2.gz SOXKDDLMTGQFST-UHFFFAOYSA-N 0 0 193.246 0.815 20 30 ACEDRN CON=CC(=O)NCCC(C)(C)F 855746014 698131824 /nfs/dbraw/zinc/13/18/24/698131824.db2.gz OIHUIOOWPVJCEI-UHFFFAOYSA-N 0 0 190.218 0.873 20 30 ACEDRN C=CCCONC(=O)c1cnn(C)n1 856035095 698131850 /nfs/dbraw/zinc/13/18/50/698131850.db2.gz SZJBOUZZDYFPSK-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C=C(CO)C(=O)NCCC(C)(C)F 855745856 698131915 /nfs/dbraw/zinc/13/19/15/698131915.db2.gz KHGUMRHGRPCURV-UHFFFAOYSA-N 0 0 189.230 0.789 20 30 ACEDRN CON=CC(=O)NC(C)(C)C1CC1 857300260 698132202 /nfs/dbraw/zinc/13/22/02/698132202.db2.gz ABVMTQAGXJIOJE-UHFFFAOYSA-N 0 0 184.239 0.923 20 30 ACEDRN CON=CC(=O)NCC1=CCCC1 856096615 698132290 /nfs/dbraw/zinc/13/22/90/698132290.db2.gz JSJPLFVKMFELOH-UHFFFAOYSA-N 0 0 182.223 0.845 20 30 ACEDRN C=C[C@H](CO)NC(=O)C#CC(C)C 856276233 698132396 /nfs/dbraw/zinc/13/23/96/698132396.db2.gz MGLVAQGTUOWZAY-SECBINFHSA-N 0 0 181.235 0.309 20 30 ACEDRN C=C(CO)C(=O)NCC1=CCCC1 856096680 698132494 /nfs/dbraw/zinc/13/24/94/698132494.db2.gz MIJMCOBZBBQUHZ-UHFFFAOYSA-N 0 0 181.235 0.761 20 30 ACEDRN C[C@H](CC#N)NC(=O)OCCF 858925803 698132990 /nfs/dbraw/zinc/13/29/90/698132990.db2.gz QLJBBESCLXNKPD-ZCFIWIBFSA-N 0 0 174.175 0.984 20 30 ACEDRN C#CCCOC(=O)N1CCCOCC1 858925022 698132966 /nfs/dbraw/zinc/13/29/66/698132966.db2.gz XFLPTLAZEPEGAB-UHFFFAOYSA-N 0 0 197.234 0.869 20 30 ACEDRN C[C@@H](CC#N)NC(=O)OCCF 858925802 698133004 /nfs/dbraw/zinc/13/30/04/698133004.db2.gz QLJBBESCLXNKPD-LURJTMIESA-N 0 0 174.175 0.984 20 30 ACEDRN C#CCCOC(=O)N[C@H](C)CO 859001562 698133308 /nfs/dbraw/zinc/13/33/08/698133308.db2.gz OGOYRNGZVBZIEX-SSDOTTSWSA-N 0 0 171.196 0.117 20 30 ACEDRN C#CCCOC(=O)N(CCC)CCO 859001610 698133331 /nfs/dbraw/zinc/13/33/31/698133331.db2.gz RKVAKLWRMCEQKV-UHFFFAOYSA-N 0 0 199.250 0.851 20 30 ACEDRN C#CCCNC(=O)OCCF 858984143 698133342 /nfs/dbraw/zinc/13/33/42/698133342.db2.gz WKCLVUKWTWHTIK-UHFFFAOYSA-N 0 0 159.160 0.705 20 30 ACEDRN C#CCCNC(=O)OCCC#C 858983390 698133429 /nfs/dbraw/zinc/13/34/29/698133429.db2.gz JIERUOALCDQTBG-UHFFFAOYSA-N 0 0 165.192 0.759 20 30 ACEDRN C#CCCOC(=O)NCC1(CO)CC1 859049246 698133775 /nfs/dbraw/zinc/13/37/75/698133775.db2.gz JSGJUCUTCNQJEJ-UHFFFAOYSA-N 0 0 197.234 0.508 20 30 ACEDRN C#CCCOC(=O)N1CC[C@@H](OC)C1 859051029 698133859 /nfs/dbraw/zinc/13/38/59/698133859.db2.gz XGBCPFXHZDYGRK-SECBINFHSA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCOC(=O)N1CC[C@H](OC)C1 859051030 698133919 /nfs/dbraw/zinc/13/39/19/698133919.db2.gz XGBCPFXHZDYGRK-VIFPVBQESA-N 0 0 197.234 0.867 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C)CCCO 859060237 698133934 /nfs/dbraw/zinc/13/39/34/698133934.db2.gz PEHKYZJOJYYEDQ-VIFPVBQESA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)N[C@H](CO)C(C)C 859054083 698133939 /nfs/dbraw/zinc/13/39/39/698133939.db2.gz RMEDICCNHCBGKX-SECBINFHSA-N 0 0 199.250 0.753 20 30 ACEDRN C#CCCOC(=O)N[C@H](C)CCCO 859060236 698133968 /nfs/dbraw/zinc/13/39/68/698133968.db2.gz PEHKYZJOJYYEDQ-SECBINFHSA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)NCC[C@@H](O)CC 859066347 698134447 /nfs/dbraw/zinc/13/44/47/698134447.db2.gz CJJONBMEJVEEBE-VIFPVBQESA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)NCC[C@H](O)CC 859066345 698134451 /nfs/dbraw/zinc/13/44/51/698134451.db2.gz CJJONBMEJVEEBE-SECBINFHSA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)N[C@H](C)C(=O)OC 859065144 698134461 /nfs/dbraw/zinc/13/44/61/698134461.db2.gz LHWHOOYPFNCRBM-SSDOTTSWSA-N 0 0 199.206 0.297 20 30 ACEDRN C#CCCOC(=O)N1C[C@H](O)C[C@@H]1C 859126480 698134581 /nfs/dbraw/zinc/13/45/81/698134581.db2.gz HQCBQVLMFRQNAG-DTWKUNHWSA-N 0 0 197.234 0.601 20 30 ACEDRN C#CCCOC(=O)NC[C@H](C)OC 859126034 698134732 /nfs/dbraw/zinc/13/47/32/698134732.db2.gz YMYFSIYCQYRJGV-QMMMGPOBSA-N 0 0 185.223 0.771 20 30 ACEDRN C#CCCOC(=O)N1C[C@@H](O)C[C@H]1C 859126479 698134776 /nfs/dbraw/zinc/13/47/76/698134776.db2.gz HQCBQVLMFRQNAG-BDAKNGLRSA-N 0 0 197.234 0.601 20 30 ACEDRN C#CCCOC(=O)N(C)CC#C 859129182 698134791 /nfs/dbraw/zinc/13/47/91/698134791.db2.gz ZLWXIUSCHHQUJW-UHFFFAOYSA-N 0 0 165.192 0.711 20 30 ACEDRN C#CCCOC(=O)N1C[C@H](O)C[C@H]1C 859126482 698134812 /nfs/dbraw/zinc/13/48/12/698134812.db2.gz HQCBQVLMFRQNAG-RKDXNWHRSA-N 0 0 197.234 0.601 20 30 ACEDRN C#CCCOC(=O)NC[C@@H](C)OC 859126033 698134882 /nfs/dbraw/zinc/13/48/82/698134882.db2.gz YMYFSIYCQYRJGV-MRVPVSSYSA-N 0 0 185.223 0.771 20 30 ACEDRN C#CCCOC(=O)N1C[C@@H](O)C[C@@H]1C 859126481 698134899 /nfs/dbraw/zinc/13/48/99/698134899.db2.gz HQCBQVLMFRQNAG-IUCAKERBSA-N 0 0 197.234 0.601 20 30 ACEDRN C#CCCOC(=O)NC[C@@H](O)CC 859167825 698135236 /nfs/dbraw/zinc/13/52/36/698135236.db2.gz UNGCXCHOOPIMMY-QMMMGPOBSA-N 0 0 185.223 0.507 20 30 ACEDRN CCn1cc(C(=O)OCC#N)c(C)n1 860203890 698135676 /nfs/dbraw/zinc/13/56/76/698135676.db2.gz SYQCSQWBKBDIED-UHFFFAOYSA-N 0 0 193.206 0.892 20 30 ACEDRN CC#CC(=O)N(C)CC1(C)COC1 862763510 698136076 /nfs/dbraw/zinc/13/60/76/698136076.db2.gz NUPUIXRKMDUPCI-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCOCCSCCC(N)=O 863381632 698137397 /nfs/dbraw/zinc/13/73/97/698137397.db2.gz AATNIQXKEVIDCN-UHFFFAOYSA-N 0 0 187.264 0.245 20 30 ACEDRN Cn1ncc(CSCCC#N)n1 863346604 698137499 /nfs/dbraw/zinc/13/74/99/698137499.db2.gz LNGQDTRMGYCSHR-UHFFFAOYSA-N 0 0 182.252 0.962 20 30 ACEDRN C1CN(N=C2COCCOC2)C1 872398251 698141456 /nfs/dbraw/zinc/14/14/56/698141456.db2.gz LLYCBGSEABXFHE-UHFFFAOYSA-N 0 0 170.212 0.095 20 30 ACEDRN CC(CS(C)(=O)=O)=NN1CCC1 872396380 698141460 /nfs/dbraw/zinc/14/14/60/698141460.db2.gz FQVVSZVGRMYNSS-UHFFFAOYSA-N 0 0 190.268 0.113 20 30 ACEDRN C[C@H]1COC(=O)C1=NN1CCC1 872397622 698141465 /nfs/dbraw/zinc/14/14/65/698141465.db2.gz QYHZZJWCGOTIEN-LURJTMIESA-N 0 0 168.196 0.241 20 30 ACEDRN CC(=NN1CCC1)c1csnn1 872398609 698141468 /nfs/dbraw/zinc/14/14/68/698141468.db2.gz YVHSYPFQEFTSHY-UHFFFAOYSA-N 0 0 182.252 0.968 20 30 ACEDRN COc1ccnc(C=NN2CCC2)n1 872398507 698141469 /nfs/dbraw/zinc/14/14/69/698141469.db2.gz TUXSZIXJWWOIIC-UHFFFAOYSA-N 0 0 192.222 0.525 20 30 ACEDRN Cc1ccc(C=NN2CCC2)nn1 872398079 698141535 /nfs/dbraw/zinc/14/15/35/698141535.db2.gz CJUFZHZLRLZROE-UHFFFAOYSA-N 0 0 176.223 0.825 20 30 ACEDRN CC(=NN1CCC1)c1cn(C)cn1 872399058 698141571 /nfs/dbraw/zinc/14/15/71/698141571.db2.gz UELGPBYIXVNENZ-UHFFFAOYSA-N 0 0 178.239 0.850 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C(=O)C(C)(C)C 876450467 698142459 /nfs/dbraw/zinc/14/24/59/698142459.db2.gz ZYHPUJZUIXJELM-SSDOTTSWSA-N 0 0 196.250 0.972 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C(=O)C(C)(C)C 876450468 698142507 /nfs/dbraw/zinc/14/25/07/698142507.db2.gz ZYHPUJZUIXJELM-ZETCQYMHSA-N 0 0 196.250 0.972 20 30 ACEDRN C#CCN(CC#N)C[C@@H]1CCO[C@H]1C 878552137 698143766 /nfs/dbraw/zinc/14/37/66/698143766.db2.gz MDTHHRVZZDOMAQ-QWRGUYRKSA-N 0 0 192.262 0.870 20 30 ACEDRN C#CCN(CC#N)C[C@H]1CCO[C@@H]1C 878552135 698143813 /nfs/dbraw/zinc/14/38/13/698143813.db2.gz MDTHHRVZZDOMAQ-GHMZBOCLSA-N 0 0 192.262 0.870 20 30 ACEDRN C#CCN(CC#N)C[C@H]1CCO[C@H]1C 878552138 698144040 /nfs/dbraw/zinc/14/40/40/698144040.db2.gz MDTHHRVZZDOMAQ-WDEREUQCSA-N 0 0 192.262 0.870 20 30 ACEDRN C#CCN(CC#N)CC(C)=O 878551939 698144046 /nfs/dbraw/zinc/14/40/46/698144046.db2.gz KMUKIGOVYGNYCK-UHFFFAOYSA-N 0 0 150.181 0.034 20 30 ACEDRN C#CCN(CC#N)C[C@@H]1CCO[C@@H]1C 878552136 698144057 /nfs/dbraw/zinc/14/40/57/698144057.db2.gz MDTHHRVZZDOMAQ-MNOVXSKESA-N 0 0 192.262 0.870 20 30 ACEDRN C#CCCN(CCOC)CC(C)=O 878998423 698145653 /nfs/dbraw/zinc/14/56/53/698145653.db2.gz PKJLNIWNMRAONK-UHFFFAOYSA-N 0 0 183.251 0.547 20 30 ACEDRN C#CCCOC(=O)N[C@H](CO)CC#C 882340089 698146339 /nfs/dbraw/zinc/14/63/39/698146339.db2.gz ODQIXSZVBIZYAF-VIFPVBQESA-N 0 0 195.218 0.120 20 30 ACEDRN C#CCCOC(=O)N[C@@H](CO)CC#C 882340086 698146346 /nfs/dbraw/zinc/14/63/46/698146346.db2.gz ODQIXSZVBIZYAF-SECBINFHSA-N 0 0 195.218 0.120 20 30 ACEDRN C[C@H](O)CSc1cncc(C#N)n1 882738188 698146612 /nfs/dbraw/zinc/14/66/12/698146612.db2.gz MQBMKFWPGNYVGO-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H]1COCC1=NN1CCN(C)CC1 884370725 698147252 /nfs/dbraw/zinc/14/72/52/698147252.db2.gz SUNNTPVPAHXZMU-VIFPVBQESA-N 0 0 197.282 0.256 20 30 ACEDRN C[C@@H]1COCC1=NN1CCN(C)CC1 884370724 698147268 /nfs/dbraw/zinc/14/72/68/698147268.db2.gz SUNNTPVPAHXZMU-SECBINFHSA-N 0 0 197.282 0.256 20 30 ACEDRN C[C@H]1COCC1=Nn1cnnc1 884369735 698147319 /nfs/dbraw/zinc/14/73/19/698147319.db2.gz OAYAXBWKSDDOEC-LURJTMIESA-N 0 0 166.184 0.149 20 30 ACEDRN C[C@@H]1COCC1=Nn1cnnc1 884369736 698147331 /nfs/dbraw/zinc/14/73/31/698147331.db2.gz OAYAXBWKSDDOEC-ZCFIWIBFSA-N 0 0 166.184 0.149 20 30 ACEDRN C=CCN1CCN(CC=C)[C@@H](CO)C1 886373433 698149090 /nfs/dbraw/zinc/14/90/90/698149090.db2.gz SRQLEJOGSGQHJR-LLVKDONJSA-N 0 0 196.294 0.337 20 30 ACEDRN C=CCN1CCN(CC=C)[C@H](CO)C1 886373434 698149134 /nfs/dbraw/zinc/14/91/34/698149134.db2.gz SRQLEJOGSGQHJR-NSHDSACASA-N 0 0 196.294 0.337 20 30 ACEDRN C#CCSCC(=O)NC(C)(C)C#C 888966334 698150045 /nfs/dbraw/zinc/15/00/45/698150045.db2.gz YYBUWCMSAUKMLW-UHFFFAOYSA-N 0 0 195.287 0.881 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC[C@@H]1CO 889149104 698150306 /nfs/dbraw/zinc/15/03/06/698150306.db2.gz AJLMARSEHPYFRN-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCCCC(=O)N1CC[C@@H]1CO 889152340 698150325 /nfs/dbraw/zinc/15/03/25/698150325.db2.gz PTJLHUJIWSLXQA-MRVPVSSYSA-N 0 0 182.223 0.273 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC[C@@H]1CO 889151879 698150328 /nfs/dbraw/zinc/15/03/28/698150328.db2.gz HBJBLLROQIUKLK-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCCCC(=O)N1CC[C@H]1CO 889152341 698150364 /nfs/dbraw/zinc/15/03/64/698150364.db2.gz PTJLHUJIWSLXQA-QMMMGPOBSA-N 0 0 182.223 0.273 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC[C@H]1CO 889151882 698150418 /nfs/dbraw/zinc/15/04/18/698150418.db2.gz HBJBLLROQIUKLK-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC[C@H]1CO 889151881 698150391 /nfs/dbraw/zinc/15/03/91/698150391.db2.gz HBJBLLROQIUKLK-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC[C@@H]1CO 889151880 698150405 /nfs/dbraw/zinc/15/04/05/698150405.db2.gz HBJBLLROQIUKLK-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN C#CCCCC(=O)N1CC[C@H]1CO 889149674 698150476 /nfs/dbraw/zinc/15/04/76/698150476.db2.gz MKIDUOMXXGWNHY-VIFPVBQESA-N 0 0 181.235 0.383 20 30 ACEDRN C#CCCCC(=O)N1CC[C@@H]1CO 889149663 698150533 /nfs/dbraw/zinc/15/05/33/698150533.db2.gz MKIDUOMXXGWNHY-SECBINFHSA-N 0 0 181.235 0.383 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC[C@H]1CO 889149105 698150557 /nfs/dbraw/zinc/15/05/57/698150557.db2.gz AJLMARSEHPYFRN-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@H]1CO 889154442 698150854 /nfs/dbraw/zinc/15/08/54/698150854.db2.gz JUKCCPCBFYRGBY-VIFPVBQESA-N 0 0 181.235 0.239 20 30 ACEDRN CC(C)C#CC(=O)N1CC[C@@H]1CO 889154441 698150900 /nfs/dbraw/zinc/15/09/00/698150900.db2.gz JUKCCPCBFYRGBY-SECBINFHSA-N 0 0 181.235 0.239 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1C[C@H]1C(=O)OC 889471615 698151323 /nfs/dbraw/zinc/15/13/23/698151323.db2.gz FPTBYGNGXGVBQI-GJMOJQLCSA-N 0 0 197.234 0.486 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC/C=C/Cl 891197783 698151669 /nfs/dbraw/zinc/15/16/69/698151669.db2.gz AVDSUVTYNUYNSE-WTSVBCDHSA-N 0 0 189.642 0.792 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC/C=C\Cl 891197781 698151798 /nfs/dbraw/zinc/15/17/98/698151798.db2.gz AVDSUVTYNUYNSE-LGYSABEFSA-N 0 0 189.642 0.792 20 30 ACEDRN C#CC(=O)NCCc1cccnc1C 890836520 698151830 /nfs/dbraw/zinc/15/18/30/698151830.db2.gz KXMUMSINPUVFJF-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC/C=C\Cl 891197782 698151893 /nfs/dbraw/zinc/15/18/93/698151893.db2.gz AVDSUVTYNUYNSE-PULIVWKDSA-N 0 0 189.642 0.792 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC/C=C/Cl 891197784 698152301 /nfs/dbraw/zinc/15/23/01/698152301.db2.gz AVDSUVTYNUYNSE-ZJELKQJVSA-N 0 0 189.642 0.792 20 30 ACEDRN C#CC1(O)CN(C(=O)NCC(C)C)C1 891443835 698152760 /nfs/dbraw/zinc/15/27/60/698152760.db2.gz FBDFMUNNQIONPH-UHFFFAOYSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CCNc1ccnc(COC)n1 891535044 698152773 /nfs/dbraw/zinc/15/27/73/698152773.db2.gz RYLYUFRZOJWDFX-UHFFFAOYSA-N 0 0 177.207 0.668 20 30 ACEDRN C#CCNc1c([N+](=O)[O-])cnn1C 891533794 698153079 /nfs/dbraw/zinc/15/30/79/698153079.db2.gz GBCHDVXUAQIMCR-UHFFFAOYSA-N 0 0 180.167 0.373 20 30 ACEDRN C=CC1(OC(=O)c2cn(C)nn2)CC1 893358707 698155171 /nfs/dbraw/zinc/15/51/71/698155171.db2.gz KQGOQGYKFFUGOV-UHFFFAOYSA-N 0 0 193.206 0.691 20 30 ACEDRN C#CCN(C)c1ccnc(COC)n1 893442085 698155509 /nfs/dbraw/zinc/15/55/09/698155509.db2.gz JIJWWNVGJYPKOB-UHFFFAOYSA-N 0 0 191.234 0.692 20 30 ACEDRN CC(=O)OC[C@@H](C)NC[C@@H](C)C#N 893543394 698155533 /nfs/dbraw/zinc/15/55/33/698155533.db2.gz BPSBIYJNSPGRGY-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CCCNc1cc(=O)[nH]cn1 893543376 698155685 /nfs/dbraw/zinc/15/56/85/698155685.db2.gz AYOZRQWACJDNEE-UHFFFAOYSA-N 0 0 164.168 0.508 20 30 ACEDRN CC(=O)OC[C@H](C)NC[C@H](C)C#N 893543396 698155728 /nfs/dbraw/zinc/15/57/28/698155728.db2.gz BPSBIYJNSPGRGY-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN Cc1cc(N)nc(NCCC#N)n1 893543756 698155795 /nfs/dbraw/zinc/15/57/95/698155795.db2.gz GVRKLRMRTKFWKU-UHFFFAOYSA-N 0 0 177.211 0.693 20 30 ACEDRN CC(=O)OC[C@@H](C)NC[C@H](C)C#N 893543393 698155812 /nfs/dbraw/zinc/15/58/12/698155812.db2.gz BPSBIYJNSPGRGY-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CC(=O)OC[C@H](C)NC[C@@H](C)C#N 893543397 698155829 /nfs/dbraw/zinc/15/58/29/698155829.db2.gz BPSBIYJNSPGRGY-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN C#CCN(C)c1c([N+](=O)[O-])cnn1C 893444892 698155834 /nfs/dbraw/zinc/15/58/34/698155834.db2.gz YSKWSIIUPMBIKH-UHFFFAOYSA-N 0 0 194.194 0.398 20 30 ACEDRN Cn1ncc([N+](=O)[O-])c1NCCC#N 893544020 698156360 /nfs/dbraw/zinc/15/63/60/698156360.db2.gz IHNFQURGRNVAIG-UHFFFAOYSA-N 0 0 195.182 0.654 20 30 ACEDRN COCc1nccc(NCCC#N)n1 893544080 698156413 /nfs/dbraw/zinc/15/64/13/698156413.db2.gz JEKSDVNNJYEZGT-UHFFFAOYSA-N 0 0 192.222 0.949 20 30 ACEDRN CCC#CCOC(=O)[C@@H](C)NC(C)=O 893832882 698156796 /nfs/dbraw/zinc/15/67/96/698156796.db2.gz HJINHGKSCXBOLW-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CCC#CCOC(=O)[C@H](C)NC(C)=O 893832883 698156801 /nfs/dbraw/zinc/15/68/01/698156801.db2.gz HJINHGKSCXBOLW-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN CCC#CCOC(=O)c1cnn(C)n1 893840733 698157177 /nfs/dbraw/zinc/15/71/77/698157177.db2.gz VPWDRWMFSLQSJN-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN CCC#CCOC(=O)c1cn(C)nn1 893840819 698157330 /nfs/dbraw/zinc/15/73/30/698157330.db2.gz YJHWQZAKLXKTRW-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN CCC#CCOC(=O)CNC(C)=O 893840951 698157333 /nfs/dbraw/zinc/15/73/33/698157333.db2.gz JHTFMULABTYZBM-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#CCNC(=O)c1cc(CC)on1 895482888 698160219 /nfs/dbraw/zinc/16/02/19/698160219.db2.gz IXEPQPUSADIEOI-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C#CCSCC(=O)NCC=C 895474668 698160333 /nfs/dbraw/zinc/16/03/33/698160333.db2.gz XVGDQQOPBHABLW-UHFFFAOYSA-N 0 0 169.249 0.655 20 30 ACEDRN C=CCC[C@@H](C)[NH2+]CC(=O)[N-]OC 896925877 698162029 /nfs/dbraw/zinc/16/20/29/698162029.db2.gz CLUSUYKGMOJOJZ-MRVPVSSYSA-N 0 0 186.255 0.608 20 30 ACEDRN C=CCC[C@H](C)[NH2+]CC(=O)[N-]OC 896925878 698162032 /nfs/dbraw/zinc/16/20/32/698162032.db2.gz CLUSUYKGMOJOJZ-QMMMGPOBSA-N 0 0 186.255 0.608 20 30 ACEDRN C#CCN(CC#N)Cc1cccn1C 897163457 698162433 /nfs/dbraw/zinc/16/24/33/698162433.db2.gz PWHHLJNSLRDROV-UHFFFAOYSA-N 0 0 187.246 0.984 20 30 ACEDRN C#CCN(CC#N)Cc1nc(C)c[nH]1 897164082 698162448 /nfs/dbraw/zinc/16/24/48/698162448.db2.gz HULYOFOALWLAKZ-UHFFFAOYSA-N 0 0 188.234 0.677 20 30 ACEDRN C#CCN(CC#N)Cc1c[nH]nc1C 897163902 698162489 /nfs/dbraw/zinc/16/24/89/698162489.db2.gz ZCXOPLPKSOADJW-UHFFFAOYSA-N 0 0 188.234 0.677 20 30 ACEDRN C#CCSCC(=O)N1CC(F)C1 897371150 698163373 /nfs/dbraw/zinc/16/33/73/698163373.db2.gz OUHVNBCETAQAGN-UHFFFAOYSA-N 0 0 187.239 0.533 20 30 ACEDRN C#CCN1C(=O)CN([C@H](C)CC)C1=O 925275378 698173838 /nfs/dbraw/zinc/17/38/38/698173838.db2.gz RJQBOFDKVQNFPN-MRVPVSSYSA-N 0 0 194.234 0.682 20 30 ACEDRN C#CCSCC(=O)N[C@H](C=C)CO 898987608 698165022 /nfs/dbraw/zinc/16/50/22/698165022.db2.gz ZSPCQDAOHHGEIC-MRVPVSSYSA-N 0 0 199.275 0.016 20 30 ACEDRN C=CC(C)(C)CC(=O)NOCCO 898939769 698165171 /nfs/dbraw/zinc/16/51/71/698165171.db2.gz WJHCLQMCJFRWSP-UHFFFAOYSA-N 0 0 187.239 0.629 20 30 ACEDRN C=C1CCC(C(=O)NOCCO)CC1 898940038 698165213 /nfs/dbraw/zinc/16/52/13/698165213.db2.gz ZKVMOLRTUDPURW-UHFFFAOYSA-N 0 0 199.250 0.773 20 30 ACEDRN O=C1C[C@H](CON=C2CCC2)CN1 902263918 698166180 /nfs/dbraw/zinc/16/61/80/698166180.db2.gz REOZJFPSUNCTCO-ZETCQYMHSA-N 0 0 182.223 0.679 20 30 ACEDRN O=C1C[C@@H](CON=C2CCC2)CN1 902263917 698166187 /nfs/dbraw/zinc/16/61/87/698166187.db2.gz REOZJFPSUNCTCO-SSDOTTSWSA-N 0 0 182.223 0.679 20 30 ACEDRN CC(C)(C#N)CCCOC(=O)CO 909117474 698167828 /nfs/dbraw/zinc/16/78/28/698167828.db2.gz SANJFONBYZCEPI-UHFFFAOYSA-N 0 0 185.223 0.852 20 30 ACEDRN N#CCSCCCOC(=O)CO 909117380 698167856 /nfs/dbraw/zinc/16/78/56/698167856.db2.gz QJLVXOGCIPTWOX-UHFFFAOYSA-N 0 0 189.236 0.169 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]1C(=O)CC 909354889 698168242 /nfs/dbraw/zinc/16/82/42/698168242.db2.gz WLCHSBSLMGPEAQ-VIFPVBQESA-N 0 0 193.246 0.980 20 30 ACEDRN CCC(=O)N[C@@H](C)C(=O)O[C@H](C)C#N 914675821 698169192 /nfs/dbraw/zinc/16/91/92/698169192.db2.gz YJSPKRLUQSRFGT-RQJHMYQMSA-N 0 0 198.222 0.356 20 30 ACEDRN CCC(=O)N[C@H](C)C(=O)O[C@H](C)C#N 914675820 698169228 /nfs/dbraw/zinc/16/92/28/698169228.db2.gz YJSPKRLUQSRFGT-RNFRBKRXSA-N 0 0 198.222 0.356 20 30 ACEDRN CCC(=O)N[C@@H](C)C(=O)O[C@@H](C)C#N 914675815 698169235 /nfs/dbraw/zinc/16/92/35/698169235.db2.gz YJSPKRLUQSRFGT-BQBZGAKWSA-N 0 0 198.222 0.356 20 30 ACEDRN Cn1nccc1C=NN1CCOCC1 914554478 698169333 /nfs/dbraw/zinc/16/93/33/698169333.db2.gz LOCWPXPOZDNBGB-UHFFFAOYSA-N 0 0 194.238 0.086 20 30 ACEDRN CCC(=O)N[C@H](C)C(=O)O[C@@H](C)C#N 914675819 698169396 /nfs/dbraw/zinc/16/93/96/698169396.db2.gz YJSPKRLUQSRFGT-NKWVEPMBSA-N 0 0 198.222 0.356 20 30 ACEDRN C#CCOCCn1nc(Cl)nc1C 918561185 698170163 /nfs/dbraw/zinc/17/01/63/698170163.db2.gz NZBRKQIDEZZLGF-UHFFFAOYSA-N 0 0 199.641 0.890 20 30 ACEDRN COCC#CCn1nc(Cl)nc1C 918577996 698170660 /nfs/dbraw/zinc/17/06/60/698170660.db2.gz QXGBDLIBBIXTPI-UHFFFAOYSA-N 0 0 199.641 0.890 20 30 ACEDRN C#CCCOC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 923575435 698171827 /nfs/dbraw/zinc/17/18/27/698171827.db2.gz YTNCJKTZIRKTAG-SZEHBUNVSA-N 0 0 192.214 0.778 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H]1COC(=O)C1 923740858 698171828 /nfs/dbraw/zinc/17/18/28/698171828.db2.gz OQWGLMYANBMTGE-BQBZGAKWSA-N 0 0 198.222 0.176 20 30 ACEDRN CC#CCOC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 923575178 698171833 /nfs/dbraw/zinc/17/18/33/698171833.db2.gz XOUGBEPSAIGSJJ-SZEHBUNVSA-N 0 0 192.214 0.778 20 30 ACEDRN N#CCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 923578853 698171894 /nfs/dbraw/zinc/17/18/94/698171894.db2.gz KAPUHIGKBVLIIY-APQOSEDMSA-N 0 0 179.175 0.278 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 923578407 698171929 /nfs/dbraw/zinc/17/19/29/698171929.db2.gz ZVOINJVFLLGMMP-SQEXRHODSA-N 0 0 193.202 0.667 20 30 ACEDRN C#CCCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 923575438 698171939 /nfs/dbraw/zinc/17/19/39/698171939.db2.gz YTNCJKTZIRKTAG-UJNFCWOMSA-N 0 0 192.214 0.778 20 30 ACEDRN CC#CCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 923575180 698171944 /nfs/dbraw/zinc/17/19/44/698171944.db2.gz XOUGBEPSAIGSJJ-UJNFCWOMSA-N 0 0 192.214 0.778 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 923578404 698171994 /nfs/dbraw/zinc/17/19/94/698171994.db2.gz ZVOINJVFLLGMMP-CRYJXSNHSA-N 0 0 193.202 0.667 20 30 ACEDRN N#CCOC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 923578854 698172039 /nfs/dbraw/zinc/17/20/39/698172039.db2.gz KAPUHIGKBVLIIY-LPBLVHEISA-N 0 0 179.175 0.278 20 30 ACEDRN N#Cc1sccc1C(=O)OCCO 923567398 698172058 /nfs/dbraw/zinc/17/20/58/698172058.db2.gz YVYPFSHIHTZNJX-UHFFFAOYSA-N 0 0 197.215 0.769 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@@H]1COC(=O)C1 923740859 698172114 /nfs/dbraw/zinc/17/21/14/698172114.db2.gz OQWGLMYANBMTGE-RQJHMYQMSA-N 0 0 198.222 0.176 20 30 ACEDRN C=CCCCNC(=O)NCC#CCO 923771413 698172289 /nfs/dbraw/zinc/17/22/89/698172289.db2.gz PJCBNWUAMBPRKP-UHFFFAOYSA-N 0 0 196.250 0.248 20 30 ACEDRN CC(C)=CCNC(=O)NCC#CCO 923772755 698172293 /nfs/dbraw/zinc/17/22/93/698172293.db2.gz JNETVXRFUXEXEV-UHFFFAOYSA-N 0 0 196.250 0.248 20 30 ACEDRN C#CCN1C(=O)N[C@H](CC2CC2)C1=O 925275367 698173772 /nfs/dbraw/zinc/17/37/72/698173772.db2.gz QWLKPWPQGACEAZ-MRVPVSSYSA-N 0 0 192.218 0.340 20 30 ACEDRN C#CCN1C(=O)CN([C@@H](C)CC)C1=O 925275379 698173873 /nfs/dbraw/zinc/17/38/73/698173873.db2.gz RJQBOFDKVQNFPN-QMMMGPOBSA-N 0 0 194.234 0.682 20 30 ACEDRN C#CCN1C(=O)CN(CC=C)C1=O 925275053 698173895 /nfs/dbraw/zinc/17/38/95/698173895.db2.gz PVBDDGDODBPPOP-UHFFFAOYSA-N 0 0 178.191 0.070 20 30 ACEDRN C#CCN1C(=O)N[C@@H](CC2CC2)C1=O 925275368 698173964 /nfs/dbraw/zinc/17/39/64/698173964.db2.gz QWLKPWPQGACEAZ-QMMMGPOBSA-N 0 0 192.218 0.340 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1ncco1 926728746 698177019 /nfs/dbraw/zinc/17/70/19/698177019.db2.gz WZYYSHHCQFMMHQ-JGVFFNPUSA-N 0 0 182.223 0.872 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1ncco1 926728745 698177052 /nfs/dbraw/zinc/17/70/52/698177052.db2.gz WZYYSHHCQFMMHQ-HTQZYQBOSA-N 0 0 182.223 0.872 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC[C@@H](C#N)C1 928219008 698177379 /nfs/dbraw/zinc/17/73/79/698177379.db2.gz MQAFIYPAGSJPAZ-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@H](C#N)C1 928214912 698177402 /nfs/dbraw/zinc/17/74/02/698177402.db2.gz FRUJCLNXGSRTCQ-RKDXNWHRSA-N 0 0 194.234 0.295 20 30 ACEDRN C[C@H](O)C(=O)N1CCC[C@@H](C#N)C1 928219009 698177485 /nfs/dbraw/zinc/17/74/85/698177485.db2.gz MQAFIYPAGSJPAZ-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@@H](C#N)C1 928214910 698177505 /nfs/dbraw/zinc/17/75/05/698177505.db2.gz FRUJCLNXGSRTCQ-DTWKUNHWSA-N 0 0 194.234 0.295 20 30 ACEDRN C[C@H](O)C(=O)N1CCC[C@H](C#N)C1 928219007 698177697 /nfs/dbraw/zinc/17/76/97/698177697.db2.gz MQAFIYPAGSJPAZ-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC[C@H](C#N)C1 928219006 698177700 /nfs/dbraw/zinc/17/77/00/698177700.db2.gz MQAFIYPAGSJPAZ-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN CN1CC[C@@H]1CNC(=O)C#CC1CC1 928554892 698177742 /nfs/dbraw/zinc/17/77/42/698177742.db2.gz MBBRXPJIXWTSCF-SNVBAGLBSA-N 0 0 192.262 0.220 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H](C#N)C1 928214911 698177771 /nfs/dbraw/zinc/17/77/71/698177771.db2.gz FRUJCLNXGSRTCQ-IUCAKERBSA-N 0 0 194.234 0.295 20 30 ACEDRN CN1CC[C@H]1CNC(=O)C#CC1CC1 928554885 698177774 /nfs/dbraw/zinc/17/77/74/698177774.db2.gz MBBRXPJIXWTSCF-JTQLQIEISA-N 0 0 192.262 0.220 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H](C#N)C1 928214909 698177802 /nfs/dbraw/zinc/17/78/02/698177802.db2.gz FRUJCLNXGSRTCQ-BDAKNGLRSA-N 0 0 194.234 0.295 20 30 ACEDRN C#CCCCC(=O)N[C@@H]1COC[C@@H]1C 928906633 698178028 /nfs/dbraw/zinc/17/80/28/698178028.db2.gz APRRFRFOWUBOBM-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(C(=O)[C@@H](CC)CO)C(C)C 928624016 698178151 /nfs/dbraw/zinc/17/81/51/698178151.db2.gz UUFVOKWPEOZHOS-JTQLQIEISA-N 0 0 197.278 0.875 20 30 ACEDRN C#CCCCC(=O)N[C@@H]1COC[C@H]1C 928906628 698178254 /nfs/dbraw/zinc/17/82/54/698178254.db2.gz APRRFRFOWUBOBM-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)C(C)C)C(C)C 928624534 698178307 /nfs/dbraw/zinc/17/83/07/698178307.db2.gz ITLUWKBVATYPHY-JTQLQIEISA-N 0 0 197.278 0.874 20 30 ACEDRN C#CCN(C(=O)CCC(N)=O)C(C)C 928622574 698178338 /nfs/dbraw/zinc/17/83/38/698178338.db2.gz FIQGJXWEZFOROA-UHFFFAOYSA-N 0 0 196.250 0.122 20 30 ACEDRN C#CCCCC(=O)N[C@H]1COC[C@H]1C 928906635 698178373 /nfs/dbraw/zinc/17/83/73/698178373.db2.gz APRRFRFOWUBOBM-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCCCC(=O)N[C@H]1COC[C@@H]1C 928906631 698178393 /nfs/dbraw/zinc/17/83/93/698178393.db2.gz APRRFRFOWUBOBM-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(C(=O)[C@H](CC)CO)C(C)C 928624017 698178432 /nfs/dbraw/zinc/17/84/32/698178432.db2.gz UUFVOKWPEOZHOS-SNVBAGLBSA-N 0 0 197.278 0.875 20 30 ACEDRN C[C@@H]1COC[C@@H]1NC(=O)C#CC1CC1 928920626 698178765 /nfs/dbraw/zinc/17/87/65/698178765.db2.gz SCADRFRHGNTIPL-SCZZXKLOSA-N 0 0 193.246 0.551 20 30 ACEDRN C=CCC(C)(C)C(=O)N1CCOCN1 928945968 698178825 /nfs/dbraw/zinc/17/88/25/698178825.db2.gz FAPWTXVZIUSSFB-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN C[C@@H]1COC[C@H]1NC(=O)C#CC1CC1 928920625 698178909 /nfs/dbraw/zinc/17/89/09/698178909.db2.gz SCADRFRHGNTIPL-PSASIEDQSA-N 0 0 193.246 0.551 20 30 ACEDRN C=CC(C)(C)C(=O)N1CCOCN1 928946127 698178956 /nfs/dbraw/zinc/17/89/56/698178956.db2.gz IYDDVFJLDFPGDT-UHFFFAOYSA-N 0 0 184.239 0.520 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CCOCN1 928946123 698178987 /nfs/dbraw/zinc/17/89/87/698178987.db2.gz IXEMJBMCAXTPBH-UHFFFAOYSA-N 0 0 196.250 0.357 20 30 ACEDRN C[C@H]1COC[C@@H]1NC(=O)C#CC1CC1 928920628 698178992 /nfs/dbraw/zinc/17/89/92/698178992.db2.gz SCADRFRHGNTIPL-WPRPVWTQSA-N 0 0 193.246 0.551 20 30 ACEDRN C[C@H]1COC[C@H]1NC(=O)C#CC1CC1 928920627 698179099 /nfs/dbraw/zinc/17/90/99/698179099.db2.gz SCADRFRHGNTIPL-WCBMZHEXSA-N 0 0 193.246 0.551 20 30 ACEDRN C#CC1(O)CN([C@@H]2CC[C@H](OC)C2)C1 934450944 698186339 /nfs/dbraw/zinc/18/63/39/698186339.db2.gz WQDZJJSVLLYJSM-ZJUUUORDSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(Cc2cccnc2)C1 934445121 698185796 /nfs/dbraw/zinc/18/57/96/698185796.db2.gz OOAUXWJEMHYAMF-UHFFFAOYSA-N 0 0 188.230 0.262 20 30 ACEDRN C=CCN(CCC#N)C[C@@H](O)[C@H](C)O 930542130 698181063 /nfs/dbraw/zinc/18/10/63/698181063.db2.gz SAHXTRPGLNZEBG-VHSXEESVSA-N 0 0 198.266 0.130 20 30 ACEDRN C=CCN(CCC#N)C[C@H](O)[C@@H](C)O 930542131 698181080 /nfs/dbraw/zinc/18/10/80/698181080.db2.gz SAHXTRPGLNZEBG-ZJUUUORDSA-N 0 0 198.266 0.130 20 30 ACEDRN C=C1CN(C(=O)Nc2cnns2)C1 930997106 698181631 /nfs/dbraw/zinc/18/16/31/698181631.db2.gz HIVKVGHRKDZPPQ-UHFFFAOYSA-N 0 0 196.235 0.942 20 30 ACEDRN C#CCN1CC[C@H]1CN(C)C(C)=O 1085445085 698194598 /nfs/dbraw/zinc/19/45/98/698194598.db2.gz WVWBVBIDGIRQRA-JTQLQIEISA-N 0 0 180.251 0.172 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H](O)CCC 931329481 698181905 /nfs/dbraw/zinc/18/19/05/698181905.db2.gz UVUBIKGEEDHFJR-IUCAKERBSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@H](C#N)CCC 931329480 698181924 /nfs/dbraw/zinc/18/19/24/698181924.db2.gz UVUBIKGEEDHFJR-BDAKNGLRSA-N 0 0 198.266 0.956 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@](C)(O)CC 931331701 698182080 /nfs/dbraw/zinc/18/20/80/698182080.db2.gz TXEYEKODCSDAPC-APPZFPTMSA-N 0 0 184.239 0.566 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@](C)(O)CC 931331704 698182104 /nfs/dbraw/zinc/18/21/04/698182104.db2.gz TXEYEKODCSDAPC-VXNVDRBHSA-N 0 0 184.239 0.566 20 30 ACEDRN C#CCCN1CCn2ccnc21 931520003 698182306 /nfs/dbraw/zinc/18/23/06/698182306.db2.gz JFVJIEZBCKFWBV-UHFFFAOYSA-N 0 0 161.208 0.726 20 30 ACEDRN N#C[C@H]1CCCN(Cc2cn[nH]n2)C1 932155230 698182619 /nfs/dbraw/zinc/18/26/19/698182619.db2.gz ZJNYBDXVGCVBDI-MRVPVSSYSA-N 0 0 191.238 0.540 20 30 ACEDRN N#CC[C@@H](O)CN1CCC[C@@H](C#N)C1 932154226 698182633 /nfs/dbraw/zinc/18/26/33/698182633.db2.gz HDFFVEFFDSTVFL-VHSXEESVSA-N 0 0 193.250 0.497 20 30 ACEDRN N#CC[C@@H](O)CN1CCC[C@H](C#N)C1 932154225 698182715 /nfs/dbraw/zinc/18/27/15/698182715.db2.gz HDFFVEFFDSTVFL-NXEZZACHSA-N 0 0 193.250 0.497 20 30 ACEDRN N#C[C@H]1CCCN(Cc2cnon2)C1 932153995 698182719 /nfs/dbraw/zinc/18/27/19/698182719.db2.gz CXEHWDRYZDXROT-MRVPVSSYSA-N 0 0 192.222 0.805 20 30 ACEDRN C#CC1(O)CN(CCC(=C)C)C1 934448239 698185797 /nfs/dbraw/zinc/18/57/97/698185797.db2.gz JPPXVWAJUISZMP-UHFFFAOYSA-N 0 0 165.236 0.633 20 30 ACEDRN N#C[C@@H]1CCCN(Cc2cn[nH]n2)C1 932155231 698183140 /nfs/dbraw/zinc/18/31/40/698183140.db2.gz ZJNYBDXVGCVBDI-QMMMGPOBSA-N 0 0 191.238 0.540 20 30 ACEDRN N#C[C@@H]1CCCN(Cc2cnon2)C1 932153997 698183144 /nfs/dbraw/zinc/18/31/44/698183144.db2.gz CXEHWDRYZDXROT-QMMMGPOBSA-N 0 0 192.222 0.805 20 30 ACEDRN CC[C@@H]1C(=O)NCCCN1CCC#N 933222781 698183656 /nfs/dbraw/zinc/18/36/56/698183656.db2.gz JGDZGFVPAJUKMX-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN C#CC1(O)CN([C@@H]2C=CCCC2)C1 934444744 698185751 /nfs/dbraw/zinc/18/57/51/698185751.db2.gz LIDMTGKOIIDRKY-SNVBAGLBSA-N 0 0 177.247 0.775 20 30 ACEDRN C#CC1(O)CN(CCC2CC2)C1 934448004 698185768 /nfs/dbraw/zinc/18/57/68/698185768.db2.gz OXELZQJRDNBCOD-UHFFFAOYSA-N 0 0 165.236 0.466 20 30 ACEDRN C#CC1(O)CN(CCCCOC)C1 934443987 698185778 /nfs/dbraw/zinc/18/57/78/698185778.db2.gz AFFQIQYTDMCTRT-UHFFFAOYSA-N 0 0 183.251 0.093 20 30 ACEDRN C#CC1(O)CN(CCOCC(C)C)C1 934448196 698185801 /nfs/dbraw/zinc/18/58/01/698185801.db2.gz ITUUUJQXINGDLH-UHFFFAOYSA-N 0 0 197.278 0.339 20 30 ACEDRN C#CC1(O)CN(CC[C@H]2CCCO2)C1 934447945 698185784 /nfs/dbraw/zinc/18/57/84/698185784.db2.gz GWYRXUPBYLFTBR-SNVBAGLBSA-N 0 0 195.262 0.235 20 30 ACEDRN C#CC1(O)CN(CCSCC)C1 934444072 698185789 /nfs/dbraw/zinc/18/57/89/698185789.db2.gz BMKGDPQXUUABBD-UHFFFAOYSA-N 0 0 185.292 0.419 20 30 ACEDRN C#CC1(O)CN(CC[C@@H]2CCCO2)C1 934447943 698185794 /nfs/dbraw/zinc/18/57/94/698185794.db2.gz GWYRXUPBYLFTBR-JTQLQIEISA-N 0 0 195.262 0.235 20 30 ACEDRN C#CC1(O)CN(CCC=C)C1 934448354 698185802 /nfs/dbraw/zinc/18/58/02/698185802.db2.gz RRDTWCXTLNTLQG-UHFFFAOYSA-N 0 0 151.209 0.242 20 30 ACEDRN C#CC1(O)CN(CCOCCCC)C1 934443184 698185814 /nfs/dbraw/zinc/18/58/14/698185814.db2.gz FSGMAJAXEIJSHV-UHFFFAOYSA-N 0 0 197.278 0.483 20 30 ACEDRN C#CC1(O)CN(Cc2ccccc2)C1 934444255 698185823 /nfs/dbraw/zinc/18/58/23/698185823.db2.gz WGDGOSHAFLEBNO-UHFFFAOYSA-N 0 0 187.242 0.867 20 30 ACEDRN C#CC1(O)CN(CCCCCOC)C1 934444691 698185851 /nfs/dbraw/zinc/18/58/51/698185851.db2.gz KQKQTHXIRDXIFM-UHFFFAOYSA-N 0 0 197.278 0.483 20 30 ACEDRN C#CC1(O)CN(CC(C)C)C1 934442658 698185863 /nfs/dbraw/zinc/18/58/63/698185863.db2.gz XSTIRSFIBODSPI-UHFFFAOYSA-N 0 0 153.225 0.322 20 30 ACEDRN C#CC1(O)CN([C@H]2C=CCCC2)C1 934444742 698185892 /nfs/dbraw/zinc/18/58/92/698185892.db2.gz LIDMTGKOIIDRKY-JTQLQIEISA-N 0 0 177.247 0.775 20 30 ACEDRN C#CC1(O)CN(CCCSC)C1 934447991 698185940 /nfs/dbraw/zinc/18/59/40/698185940.db2.gz OQSMMNOCSLMIHB-UHFFFAOYSA-N 0 0 185.292 0.419 20 30 ACEDRN C#CC1(O)CN(CCCCCF)C1 934448293 698186002 /nfs/dbraw/zinc/18/60/02/698186002.db2.gz KLAMWXHSGYGBKE-UHFFFAOYSA-N 0 0 185.242 0.806 20 30 ACEDRN C#CC1(O)CN(CC=C(C)C)C1 934444654 698186027 /nfs/dbraw/zinc/18/60/27/698186027.db2.gz NNNJVLZBEKQYAI-UHFFFAOYSA-N 0 0 165.236 0.633 20 30 ACEDRN C#CC1(O)CN(Cc2cc(C)on2)C1 934442346 698186033 /nfs/dbraw/zinc/18/60/33/698186033.db2.gz PPANIPLOBRAYIY-UHFFFAOYSA-N 0 0 192.218 0.163 20 30 ACEDRN C#CC1(O)CN(CCC(F)(F)F)C1 934448349 698186043 /nfs/dbraw/zinc/18/60/43/698186043.db2.gz RIDXBUPLEWWPKZ-UHFFFAOYSA-N 0 0 193.168 0.619 20 30 ACEDRN C#CC1(O)CN(CCSC)C1 934444196 698186063 /nfs/dbraw/zinc/18/60/63/698186063.db2.gz JEXCZXPWYLOMOD-UHFFFAOYSA-N 0 0 171.265 0.029 20 30 ACEDRN C#CC1(O)CN(Cc2ncc(C)o2)C1 934446982 698186065 /nfs/dbraw/zinc/18/60/65/698186065.db2.gz KGJPOLVDRDMDDT-UHFFFAOYSA-N 0 0 192.218 0.163 20 30 ACEDRN C#CC1(O)CN(Cc2ocnc2C)C1 934453113 698186332 /nfs/dbraw/zinc/18/63/32/698186332.db2.gz IYZUTUBULYWBLR-UHFFFAOYSA-N 0 0 192.218 0.163 20 30 ACEDRN C#CC1(O)CN(C[C@@H](CC)OC)C1 934450729 698186352 /nfs/dbraw/zinc/18/63/52/698186352.db2.gz POSPMSIJQVYIMB-SECBINFHSA-N 0 0 183.251 0.091 20 30 ACEDRN C#CC1(O)CN([C@H]2CC[C@@H](OC)C2)C1 934450943 698186369 /nfs/dbraw/zinc/18/63/69/698186369.db2.gz WQDZJJSVLLYJSM-VHSXEESVSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(C[C@H](CC)OC)C1 934450730 698186382 /nfs/dbraw/zinc/18/63/82/698186382.db2.gz POSPMSIJQVYIMB-VIFPVBQESA-N 0 0 183.251 0.091 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CCO[C@@H]2C)C1 934453139 698186388 /nfs/dbraw/zinc/18/63/88/698186388.db2.gz JXIBAHKIQRRPJW-ZJUUUORDSA-N 0 0 195.262 0.091 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CCO[C@H]2C)C1 934453138 698186393 /nfs/dbraw/zinc/18/63/93/698186393.db2.gz JXIBAHKIQRRPJW-VHSXEESVSA-N 0 0 195.262 0.091 20 30 ACEDRN C#CC1(O)CN(CCOC2CCC2)C1 934450695 698186398 /nfs/dbraw/zinc/18/63/98/698186398.db2.gz OMNZZIFBQFRYIM-UHFFFAOYSA-N 0 0 195.262 0.235 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CCO[C@H]2C)C1 934453137 698186402 /nfs/dbraw/zinc/18/64/02/698186402.db2.gz JXIBAHKIQRRPJW-UWVGGRQHSA-N 0 0 195.262 0.091 20 30 ACEDRN C#CC1(O)CN(CC2(CC#N)CC2)C1 934450873 698186420 /nfs/dbraw/zinc/18/64/20/698186420.db2.gz VDTLAAJVKQOJMD-UHFFFAOYSA-N 0 0 190.246 0.360 20 30 ACEDRN C#CC1(O)CN(C[C@H](OC)C2CC2)C1 934450715 698186424 /nfs/dbraw/zinc/18/64/24/698186424.db2.gz OXEDFYVDWJTOBN-JTQLQIEISA-N 0 0 195.262 0.091 20 30 ACEDRN C#CC1(O)CN(CC2CC(C)C2)C1 934453372 698186431 /nfs/dbraw/zinc/18/64/31/698186431.db2.gz KNOHVZXAWFBROJ-UHFFFAOYSA-N 0 0 179.263 0.712 20 30 ACEDRN C#CC1(O)CN(CCC(C)(C)C#N)C1 934450329 698186437 /nfs/dbraw/zinc/18/64/37/698186437.db2.gz YFYKXWXXQQYNBA-UHFFFAOYSA-N 0 0 192.262 0.606 20 30 ACEDRN C#CC1(O)CN(C[C@@H](OC)C2CC2)C1 934450716 698186457 /nfs/dbraw/zinc/18/64/57/698186457.db2.gz OXEDFYVDWJTOBN-SNVBAGLBSA-N 0 0 195.262 0.091 20 30 ACEDRN C#CC1(O)CN(Cc2conc2C)C1 934450813 698186463 /nfs/dbraw/zinc/18/64/63/698186463.db2.gz TZGCYHUTOZMQDT-UHFFFAOYSA-N 0 0 192.218 0.163 20 30 ACEDRN C#CC1(O)CN([C@H]2CC[C@H](OC)C2)C1 934450942 698186477 /nfs/dbraw/zinc/18/64/77/698186477.db2.gz WQDZJJSVLLYJSM-UWVGGRQHSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CCO[C@@H]2C)C1 934453136 698186481 /nfs/dbraw/zinc/18/64/81/698186481.db2.gz JXIBAHKIQRRPJW-NXEZZACHSA-N 0 0 195.262 0.091 20 30 ACEDRN C#CC1(O)CN([C@@H]2CC[C@@H](OC)C2)C1 934450941 698186502 /nfs/dbraw/zinc/18/65/02/698186502.db2.gz WQDZJJSVLLYJSM-NXEZZACHSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(CC2CC=CC2)C1 934450983 698186515 /nfs/dbraw/zinc/18/65/15/698186515.db2.gz XRDQCSRWZOIZCN-UHFFFAOYSA-N 0 0 177.247 0.633 20 30 ACEDRN CC#CCNC(=O)C1(C(C)C)COC1 935147029 698188743 /nfs/dbraw/zinc/18/87/43/698188743.db2.gz WMBDJRHOOONEHJ-UHFFFAOYSA-N 0 0 195.262 0.799 20 30 ACEDRN C#CCN1CC(N(CC)C(C)=O)C1 949542368 698189386 /nfs/dbraw/zinc/18/93/86/698189386.db2.gz FUTIWXMRDGGFMH-UHFFFAOYSA-N 0 0 180.251 0.172 20 30 ACEDRN CCN(C(C)=O)C1CN(CC#N)C1 949542385 698189611 /nfs/dbraw/zinc/18/96/11/698189611.db2.gz GFDJJWVNFPVELF-UHFFFAOYSA-N 0 0 181.239 0.063 20 30 ACEDRN C#CCN1CC([C@@H](C)NC(C)=O)C1 969168070 698190640 /nfs/dbraw/zinc/19/06/40/698190640.db2.gz VXDRLHYSBCPYKJ-MRVPVSSYSA-N 0 0 180.251 0.076 20 30 ACEDRN C#CCN1CC([C@H](C)NC(C)=O)C1 969168071 698190907 /nfs/dbraw/zinc/19/09/07/698190907.db2.gz VXDRLHYSBCPYKJ-QMMMGPOBSA-N 0 0 180.251 0.076 20 30 ACEDRN CCC(=O)N1CC[C@@H](N(C)CC#N)C1 970905351 698190910 /nfs/dbraw/zinc/19/09/10/698190910.db2.gz SZIWLJZNEIYKCQ-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CCC(=O)N1CC[C@H](N(C)CC#N)C1 970905352 698190938 /nfs/dbraw/zinc/19/09/38/698190938.db2.gz SZIWLJZNEIYKCQ-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN C#CC[NH2+][C@H]1C[C@H](C)N(C(C)=O)C1 987634973 698191319 /nfs/dbraw/zinc/19/13/19/698191319.db2.gz TVAGUNRCFKUERN-WPRPVWTQSA-N 0 0 180.251 0.219 20 30 ACEDRN C#CC[NH2+][C@@H]1C[C@H](C)N(C(=O)CC)C1 987650771 698191348 /nfs/dbraw/zinc/19/13/48/698191348.db2.gz BZPNRVZWHQZDIN-VHSXEESVSA-N 0 0 194.278 0.609 20 30 ACEDRN CC(=O)N1C[C@H](NCC#N)C[C@@H]1C 987635072 698191354 /nfs/dbraw/zinc/19/13/54/698191354.db2.gz ULJWMLRPGMRCSZ-IONNQARKSA-N 0 0 181.239 0.109 20 30 ACEDRN CC(=O)N1C[C@@H](NCC#N)C[C@H]1C 987635065 698191356 /nfs/dbraw/zinc/19/13/56/698191356.db2.gz ULJWMLRPGMRCSZ-APPZFPTMSA-N 0 0 181.239 0.109 20 30 ACEDRN C#CC[NH2+][C@@H]1C[C@@H](C)N(C(C)=O)C1 987634964 698191380 /nfs/dbraw/zinc/19/13/80/698191380.db2.gz TVAGUNRCFKUERN-PSASIEDQSA-N 0 0 180.251 0.219 20 30 ACEDRN CCC(=O)N1C[C@@H](NCC#N)C[C@@H]1C 987656268 698191383 /nfs/dbraw/zinc/19/13/83/698191383.db2.gz NKHMCYKOCXYIJC-IUCAKERBSA-N 0 0 195.266 0.499 20 30 ACEDRN C#CC[NH2+][C@@H]1C[C@@H](C)N(C(=O)CC)C1 987650765 698191387 /nfs/dbraw/zinc/19/13/87/698191387.db2.gz BZPNRVZWHQZDIN-NXEZZACHSA-N 0 0 194.278 0.609 20 30 ACEDRN CCC(=O)N1C[C@H](NCC#N)C[C@H]1C 987656269 698191399 /nfs/dbraw/zinc/19/13/99/698191399.db2.gz NKHMCYKOCXYIJC-RKDXNWHRSA-N 0 0 195.266 0.499 20 30 ACEDRN CCC(=O)N1C[C@@H](NCC#N)C[C@H]1C 987656266 698191416 /nfs/dbraw/zinc/19/14/16/698191416.db2.gz NKHMCYKOCXYIJC-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN CCC(=O)N1C[C@H](NCC#N)C[C@@H]1C 987656267 698191428 /nfs/dbraw/zinc/19/14/28/698191428.db2.gz NKHMCYKOCXYIJC-DTWKUNHWSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1C[C@@H](NCC#N)C[C@@H]1C 987635068 698191448 /nfs/dbraw/zinc/19/14/48/698191448.db2.gz ULJWMLRPGMRCSZ-CBAPKCEASA-N 0 0 181.239 0.109 20 30 ACEDRN C#CC[NH2+][C@@H]1C[C@H](C)N(C(C)=O)C1 987634970 698191476 /nfs/dbraw/zinc/19/14/76/698191476.db2.gz TVAGUNRCFKUERN-WCBMZHEXSA-N 0 0 180.251 0.219 20 30 ACEDRN C#CC[NH2+][C@H]1C[C@H](C)N(C(=O)CC)C1 987650768 698191485 /nfs/dbraw/zinc/19/14/85/698191485.db2.gz BZPNRVZWHQZDIN-UWVGGRQHSA-N 0 0 194.278 0.609 20 30 ACEDRN CC(=O)N1C[C@H](NCC#N)C[C@H]1C 987635076 698191493 /nfs/dbraw/zinc/19/14/93/698191493.db2.gz ULJWMLRPGMRCSZ-VXNVDRBHSA-N 0 0 181.239 0.109 20 30 ACEDRN C#CC[NH2+][C@H]1C[C@@H](C)N(C(=O)CC)C1 987650775 698191618 /nfs/dbraw/zinc/19/16/18/698191618.db2.gz BZPNRVZWHQZDIN-ZJUUUORDSA-N 0 0 194.278 0.609 20 30 ACEDRN C#CC[NH2+][C@H]1C[C@@H](C)N(C(C)=O)C1 987634967 698191639 /nfs/dbraw/zinc/19/16/39/698191639.db2.gz TVAGUNRCFKUERN-SCZZXKLOSA-N 0 0 180.251 0.219 20 30 ACEDRN CC(=O)NCC1=CCN(CC#N)CC1 1000344714 698191842 /nfs/dbraw/zinc/19/18/42/698191842.db2.gz CYHOHEHHPCQJBG-UHFFFAOYSA-N 0 0 193.250 0.278 20 30 ACEDRN CC(=O)N(C)C1CCN(CC#N)CC1 1005012986 698191875 /nfs/dbraw/zinc/19/18/75/698191875.db2.gz YEMQUQDCKOTJSA-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN CC(C)C(=O)N[C@H]1C[C@@H](NCC#N)C1 1021844420 698192269 /nfs/dbraw/zinc/19/22/69/698192269.db2.gz DPGDPYVMQYLIPY-DTORHVGOSA-N 0 0 195.266 0.403 20 30 ACEDRN C#CCCN1CC(NC(=O)C(C)C)C1 1030113809 698192556 /nfs/dbraw/zinc/19/25/56/698192556.db2.gz WOZXCNDWRBXFFO-UHFFFAOYSA-N 0 0 194.278 0.466 20 30 ACEDRN CC(=O)N1C[C@@H]2CC[C@H](C1)N2CC#N 1029177947 698192572 /nfs/dbraw/zinc/19/25/72/698192572.db2.gz RGRBPUASYRDXDQ-AOOOYVTPSA-N 0 0 193.250 0.205 20 30 ACEDRN C=CCN1CC(NC(=O)C2(C)CC2)C1 1030352994 698192716 /nfs/dbraw/zinc/19/27/16/698192716.db2.gz MOAZIUDAMPEATH-UHFFFAOYSA-N 0 0 194.278 0.773 20 30 ACEDRN C#CCN1CC(NC(=O)C2(C)CC2)C1 1030352960 698192748 /nfs/dbraw/zinc/19/27/48/698192748.db2.gz KXSSSDQJBPBINY-UHFFFAOYSA-N 0 0 192.262 0.220 20 30 ACEDRN CC1(C(=O)NC2CN(CC#N)C2)CC1 1030353121 698192828 /nfs/dbraw/zinc/19/28/28/698192828.db2.gz RMYVNMQAIYZIDH-UHFFFAOYSA-N 0 0 193.250 0.110 20 30 ACEDRN C#CC[N@@H+]1C[C@@H](NC(C)=O)[C@H](C)C1 1079323684 698193679 /nfs/dbraw/zinc/19/36/79/698193679.db2.gz XNPGGBQKBFQKIX-PSASIEDQSA-N 0 0 180.251 0.076 20 30 ACEDRN CC(=O)N[C@@H]1CC[C@H](C)N(CC#N)C1 1071282900 698193759 /nfs/dbraw/zinc/19/37/59/698193759.db2.gz QHVYYYSVGIGKQC-WCBMZHEXSA-N 0 0 195.266 0.499 20 30 ACEDRN C=CC[N@@H+]1C[C@@H](NC(C)=O)[C@H](C)C1 1079323520 698193775 /nfs/dbraw/zinc/19/37/75/698193775.db2.gz UNQWJDNFGSCSKN-PSASIEDQSA-N 0 0 182.267 0.629 20 30 ACEDRN CC(=O)N[C@H]1CC[C@@H](C)N(CC#N)C1 1071282899 698193791 /nfs/dbraw/zinc/19/37/91/698193791.db2.gz QHVYYYSVGIGKQC-SCZZXKLOSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1CC[C@H]2CN(CC#N)C[C@H]21 1075466590 698193847 /nfs/dbraw/zinc/19/38/47/698193847.db2.gz YSFCVZFHDXMXRK-VHSXEESVSA-N 0 0 193.250 0.063 20 30 ACEDRN CC(=O)N[C@H]1CC[C@H](C)N(CC#N)C1 1071282901 698193989 /nfs/dbraw/zinc/19/39/89/698193989.db2.gz QHVYYYSVGIGKQC-WPRPVWTQSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N[C@@H]1CC[C@@H](C)N(CC#N)C1 1071282898 698194027 /nfs/dbraw/zinc/19/40/27/698194027.db2.gz QHVYYYSVGIGKQC-PSASIEDQSA-N 0 0 195.266 0.499 20 30 ACEDRN CC#CCN1CC[C@H]1CN(C)C(C)=O 1085447830 698194402 /nfs/dbraw/zinc/19/44/02/698194402.db2.gz KSCSBAXHDZZAGP-NSHDSACASA-N 0 0 194.278 0.562 20 30 ACEDRN CCC(=O)N[C@@H]1CN(CC#N)C[C@H]1C 1079325639 698194459 /nfs/dbraw/zinc/19/44/59/698194459.db2.gz FQXJVYNDGAJDNB-RKDXNWHRSA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N1C[C@H]2CCN(CC#N)C[C@H]21 1084136065 698194536 /nfs/dbraw/zinc/19/45/36/698194536.db2.gz ROOGCPBAGYMQEG-NXEZZACHSA-N 0 0 193.250 0.063 20 30 ACEDRN CC(=O)N(C)C[C@H]1CCN1CC#N 1085445869 698194584 /nfs/dbraw/zinc/19/45/84/698194584.db2.gz QJDIEXQMGWCOHQ-SECBINFHSA-N 0 0 181.239 0.063 20 30 ACEDRN C#CCN1CC[C@@H]1CN(C)C(C)=O 1085445086 698194663 /nfs/dbraw/zinc/19/46/63/698194663.db2.gz WVWBVBIDGIRQRA-SNVBAGLBSA-N 0 0 180.251 0.172 20 30 ACEDRN CC(=O)N[C@@H]1CCCC[C@H]1NCC#N 1085109730 698194694 /nfs/dbraw/zinc/19/46/94/698194694.db2.gz HFVASCDQTMKYFE-NXEZZACHSA-N 0 0 195.266 0.547 20 30 ACEDRN CC#CCN1CC[C@@H]1CN(C)C(C)=O 1085447829 698194796 /nfs/dbraw/zinc/19/47/96/698194796.db2.gz KSCSBAXHDZZAGP-LLVKDONJSA-N 0 0 194.278 0.562 20 30 ACEDRN CC(=O)N(C)C[C@@H]1CCN1CC#N 1085445870 698194856 /nfs/dbraw/zinc/19/48/56/698194856.db2.gz QJDIEXQMGWCOHQ-VIFPVBQESA-N 0 0 181.239 0.063 20 30 ACEDRN C=CC[N@H+](C)CCCC(=O)[O-] 42716729 597061447 /nfs/dbraw/zinc/06/14/47/597061447.db2.gz OREXFXBBPUSSQC-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN CC[N@H+](C[C@H](C)C#N)[C@H](C)C(=O)[O-] 249937826 597073849 /nfs/dbraw/zinc/07/38/49/597073849.db2.gz GORVOHFLSZWXEZ-HTQZYQBOSA-N 0 0 184.239 0.941 20 30 ACEDRN C#CCCC[NH2+][C@H](C)C(=O)[O-] 163152536 597208193 /nfs/dbraw/zinc/20/81/93/597208193.db2.gz YBMVWARKCJAIID-SSDOTTSWSA-N 0 0 155.197 0.463 20 30 ACEDRN C#CCCC[NH2+][C@@H](C)C(=O)[O-] 163152410 597208226 /nfs/dbraw/zinc/20/82/26/597208226.db2.gz YBMVWARKCJAIID-ZETCQYMHSA-N 0 0 155.197 0.463 20 30 ACEDRN C[C@@H](CC#N)[NH2+]CCCC(=O)[O-] 737656944 597265335 /nfs/dbraw/zinc/26/53/35/597265335.db2.gz PKPWUQBLQOUSBE-ZETCQYMHSA-N 0 0 170.212 0.743 20 30 ACEDRN C[C@H](CC#N)[NH2+]CCCC(=O)[O-] 737656943 597265408 /nfs/dbraw/zinc/26/54/08/597265408.db2.gz PKPWUQBLQOUSBE-SSDOTTSWSA-N 0 0 170.212 0.743 20 30 ACEDRN C[C@@H](C#N)C[N@H+](CC(=O)[O-])C1CC1 308155204 597387514 /nfs/dbraw/zinc/38/75/14/597387514.db2.gz TTZLGKTYRDBUGD-ZETCQYMHSA-N 0 0 182.223 0.695 20 30 ACEDRN C[C@H](C#N)C[N@H+](CC(=O)[O-])C1CC1 308155203 597387669 /nfs/dbraw/zinc/38/76/69/597387669.db2.gz TTZLGKTYRDBUGD-SSDOTTSWSA-N 0 0 182.223 0.695 20 30 ACEDRN C=CCCOCC[NH2+][C@@H](C)C(=O)[O-] 231798651 597410219 /nfs/dbraw/zinc/41/02/19/597410219.db2.gz IOBHTVYMJRMAGU-QMMMGPOBSA-N 0 0 187.239 0.642 20 30 ACEDRN C=CCCOCC[NH2+][C@H](C)C(=O)[O-] 231798652 597410240 /nfs/dbraw/zinc/41/02/40/597410240.db2.gz IOBHTVYMJRMAGU-MRVPVSSYSA-N 0 0 187.239 0.642 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@H+](C)CCCC#N 54070419 597470831 /nfs/dbraw/zinc/47/08/31/597470831.db2.gz KCLTXGBEPRRGQX-ZETCQYMHSA-N 0 0 170.212 0.695 20 30 ACEDRN C[C@H](C(=O)[O-])[N@H+](C)CCCC#N 54070421 597470961 /nfs/dbraw/zinc/47/09/61/597470961.db2.gz KCLTXGBEPRRGQX-SSDOTTSWSA-N 0 0 170.212 0.695 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@@H]1C(=O)[O-] 51664321 597489727 /nfs/dbraw/zinc/48/97/27/597489727.db2.gz LMOZVAIEPAVBDP-MRVPVSSYSA-N 0 0 167.208 0.559 20 30 ACEDRN COCC#CC[N@H+](C)[C@@H](C)C(=O)[O-] 694709625 597506940 /nfs/dbraw/zinc/50/69/40/597506940.db2.gz YAJAPVBYFPFYQB-QMMMGPOBSA-N 0 0 185.223 0.041 20 30 ACEDRN COCC#CC[N@H+](C)CCC(=O)[O-] 694708995 597506916 /nfs/dbraw/zinc/50/69/16/597506916.db2.gz LAPRBIDLICZTAP-UHFFFAOYSA-N 0 0 185.223 0.043 20 30 ACEDRN COCC#CC[N@@H+]1CCC[C@@H]1C(=O)[O-] 694726039 597506937 /nfs/dbraw/zinc/50/69/37/597506937.db2.gz BLEJIVRFGULRNL-SECBINFHSA-N 0 0 197.234 0.185 20 30 ACEDRN COCC#CC[N@H+](C)[C@H](C)C(=O)[O-] 694709622 597506990 /nfs/dbraw/zinc/50/69/90/597506990.db2.gz YAJAPVBYFPFYQB-MRVPVSSYSA-N 0 0 185.223 0.041 20 30 ACEDRN COCC#CC[N@@H+]1CCC[C@H]1C(=O)[O-] 694726040 597507033 /nfs/dbraw/zinc/50/70/33/597507033.db2.gz BLEJIVRFGULRNL-VIFPVBQESA-N 0 0 197.234 0.185 20 30 ACEDRN COCC#CC[N@@H+]1CC[C@H](C(=O)[O-])C1 694726045 597507351 /nfs/dbraw/zinc/50/73/51/597507351.db2.gz BQWLNKXVRQEUQT-VIFPVBQESA-N 0 0 197.234 0.043 20 30 ACEDRN COCC#CC[N@@H+]1CC[C@@H](C(=O)[O-])C1 694726044 597507401 /nfs/dbraw/zinc/50/74/01/597507401.db2.gz BQWLNKXVRQEUQT-SECBINFHSA-N 0 0 197.234 0.043 20 30 ACEDRN N#CCCC[N@H+]1CC[C@@H](C(=O)[O-])C1 62134456 597524308 /nfs/dbraw/zinc/52/43/08/597524308.db2.gz SNGDHILCCWWJEB-MRVPVSSYSA-N 0 0 182.223 0.697 20 30 ACEDRN N#CCCC[N@H+]1CC[C@H](C(=O)[O-])C1 62134457 597524331 /nfs/dbraw/zinc/52/43/31/597524331.db2.gz SNGDHILCCWWJEB-QMMMGPOBSA-N 0 0 182.223 0.697 20 30 ACEDRN C=CCOCC[NH2+][C@H](C)CC(=O)[O-] 308189958 597664052 /nfs/dbraw/zinc/66/40/52/597664052.db2.gz MWIYWQUFBRXRPW-MRVPVSSYSA-N 0 0 187.239 0.642 20 30 ACEDRN C=CCSCC[NH2+][C@H](C)C(=O)[O-] 231930132 597670225 /nfs/dbraw/zinc/67/02/25/597670225.db2.gz RCCPIKLIBBSSRJ-SSDOTTSWSA-N 0 0 189.280 0.968 20 30 ACEDRN C=CCSCC[NH2+][C@@H](C)C(=O)[O-] 231930130 597670252 /nfs/dbraw/zinc/67/02/52/597670252.db2.gz RCCPIKLIBBSSRJ-ZETCQYMHSA-N 0 0 189.280 0.968 20 30 ACEDRN N#CCC1CC[NH+](CC(=O)[O-])CC1 260628998 597716045 /nfs/dbraw/zinc/71/60/45/597716045.db2.gz UHFVAWPKPZCLFZ-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN C#CC[NH+](CC#C)CCCCC(=O)[O-] 688574419 597783954 /nfs/dbraw/zinc/78/39/54/597783954.db2.gz GAHIHTGTNOSCMX-UHFFFAOYSA-N 0 0 193.246 0.810 20 30 ACEDRN COCC#CC[N@H+](CC(=O)[O-])C(C)C 694739708 598079788 /nfs/dbraw/zinc/07/97/88/598079788.db2.gz VFRJEBDUGAIQQK-UHFFFAOYSA-N 0 0 199.250 0.431 20 30 ACEDRN C#CCCC[N@@H+](C)[C@@H](C)C(=O)[O-] 163158535 598087278 /nfs/dbraw/zinc/08/72/78/598087278.db2.gz GSJATFBCXIXSGD-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN C#CCCC[N@@H+](C)[C@H](C)C(=O)[O-] 163158650 598087330 /nfs/dbraw/zinc/08/73/30/598087330.db2.gz GSJATFBCXIXSGD-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN C#CCCC[N@@H+](C)CCC(=O)[O-] 163155207 598087409 /nfs/dbraw/zinc/08/74/09/598087409.db2.gz DWGDFQCAKDMXSS-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C[N@H+](CCC(=O)[O-])CC1(C#N)CC1 691545943 598088452 /nfs/dbraw/zinc/08/84/52/598088452.db2.gz RRRODOBYQHRHLI-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN NC(=[NH2+])N=NC1CCC(C(=O)[O-])CC1 306947799 598096238 /nfs/dbraw/zinc/09/62/38/598096238.db2.gz QVENLCJZGAMMPN-UHFFFAOYSA-N 0 0 198.226 0.100 20 30 ACEDRN N#CC1(C[N@H+]2CC[C@@H](C(=O)[O-])C2)CC1 691545197 598186345 /nfs/dbraw/zinc/18/63/45/598186345.db2.gz MBLJCQJDGNYSFY-MRVPVSSYSA-N 0 0 194.234 0.697 20 30 ACEDRN C[C@H](C(=O)[O-])[N@H+](C)CC1(C#N)CC1 691546274 598186353 /nfs/dbraw/zinc/18/63/53/598186353.db2.gz UKZYQBIDUSSJMG-SSDOTTSWSA-N 0 0 182.223 0.695 20 30 ACEDRN N#CC1(C[N@H+]2CCC[C@H]2C(=O)[O-])CC1 691545194 598186368 /nfs/dbraw/zinc/18/63/68/598186368.db2.gz MBBQKRSRDRDVTG-QMMMGPOBSA-N 0 0 194.234 0.839 20 30 ACEDRN N#CC1(C[N@H+]2CCC[C@@H]2C(=O)[O-])CC1 691545192 598186372 /nfs/dbraw/zinc/18/63/72/598186372.db2.gz MBBQKRSRDRDVTG-MRVPVSSYSA-N 0 0 194.234 0.839 20 30 ACEDRN N#CC1(C[N@H+]2CC[C@H](C(=O)[O-])C2)CC1 691545199 598186382 /nfs/dbraw/zinc/18/63/82/598186382.db2.gz MBLJCQJDGNYSFY-QMMMGPOBSA-N 0 0 194.234 0.697 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@H+](C)CC1(C#N)CC1 691546276 598186447 /nfs/dbraw/zinc/18/64/47/598186447.db2.gz UKZYQBIDUSSJMG-ZETCQYMHSA-N 0 0 182.223 0.695 20 30 ACEDRN CC(C)[C@@H]([NH2+]CC1(C#N)CC1)C(=O)[O-] 691546617 598188813 /nfs/dbraw/zinc/18/88/13/598188813.db2.gz XALHJSCBSRJZLH-MRVPVSSYSA-N 0 0 196.250 0.989 20 30 ACEDRN COCC#CC[NH2+][C@@H](C(=O)[O-])C(C)C 694739199 598189396 /nfs/dbraw/zinc/18/93/96/598189396.db2.gz LKDJNBIRKOPYGV-SECBINFHSA-N 0 0 199.250 0.335 20 30 ACEDRN C#CCCC[NH2+][C@H](C)CC(=O)[O-] 229835621 598215920 /nfs/dbraw/zinc/21/59/20/598215920.db2.gz XFUCZEPFHSOCGU-MRVPVSSYSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CCCC[NH2+][C@@H](C)CC(=O)[O-] 229835613 598216006 /nfs/dbraw/zinc/21/60/06/598216006.db2.gz XFUCZEPFHSOCGU-QMMMGPOBSA-N 0 0 169.224 0.853 20 30 ACEDRN C=CCOCC[NH2+][C@H](C)C(=O)[O-] 379331725 598222788 /nfs/dbraw/zinc/22/27/88/598222788.db2.gz FOLTXZQFUDMIKB-SSDOTTSWSA-N 0 0 173.212 0.252 20 30 ACEDRN C=CCOCC[NH2+][C@@H](C)C(=O)[O-] 379331726 598222828 /nfs/dbraw/zinc/22/28/28/598222828.db2.gz FOLTXZQFUDMIKB-ZETCQYMHSA-N 0 0 173.212 0.252 20 30 ACEDRN N#CCC[N@@H+](CC(=O)[O-])CC1CC1 61895220 599888569 /nfs/dbraw/zinc/88/85/69/599888569.db2.gz NAQWIMVHWKBCTJ-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1CCCOC1 335729622 325642347 /nfs/dbraw/zinc/64/23/47/325642347.db2.gz UGDRLOXYINTOTH-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CCN(C)C(=O)c1nncs1 527531656 325646645 /nfs/dbraw/zinc/64/66/45/325646645.db2.gz IMFMQTARQGUNBW-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN Cc1cocc1C(=O)NCC#N 527532173 325646650 /nfs/dbraw/zinc/64/66/50/325646650.db2.gz HSAIWFYTQJRGIW-UHFFFAOYSA-N 0 0 164.164 0.841 20 30 ACEDRN C[C@@H]1[C@H](C(=O)NCC#N)[C@H]1C1CC1 528328930 325656735 /nfs/dbraw/zinc/65/67/35/325656735.db2.gz IJECOGUMUPMQQO-ZQARSLAVSA-N 0 0 178.235 0.918 20 30 ACEDRN C[C@H]1[C@H](C2CC2)[C@@H]1C(=O)NCC#N 528328927 325656954 /nfs/dbraw/zinc/65/69/54/325656954.db2.gz IJECOGUMUPMQQO-NBEYISGCSA-N 0 0 178.235 0.918 20 30 ACEDRN C=CCOC[C@H](CC[NH3+])CC(=O)[O-] 536953260 325669385 /nfs/dbraw/zinc/66/93/85/325669385.db2.gz JBSPWJAFXTZFNQ-MRVPVSSYSA-N 0 0 187.239 0.629 20 30 ACEDRN C=C(C1CC1)S(C)(=O)=O 536957129 325671761 /nfs/dbraw/zinc/67/17/61/325671761.db2.gz BPORWPPUNOPWGY-UHFFFAOYSA-N 0 0 146.211 0.955 20 30 ACEDRN C/N=C\c1cn(C[C@H]2CCOC2)nn1 536960423 325673669 /nfs/dbraw/zinc/67/36/69/325673669.db2.gz VMCOIXSLPLSREU-YXSUAUNDSA-N 0 0 194.238 0.363 20 30 ACEDRN N#Cc1cncc(N2CCOCC2)n1 2392091 132178831 /nfs/dbraw/zinc/17/88/31/132178831.db2.gz FTPFHHUQTFUORM-UHFFFAOYSA-N 0 0 190.206 0.185 20 30 ACEDRN N#Cc1ccc(N2CCOCC2)nn1 21300672 132185656 /nfs/dbraw/zinc/18/56/56/132185656.db2.gz GHANKWUCKAVJJW-UHFFFAOYSA-N 0 0 190.206 0.185 20 30 ACEDRN N#Cc1ccnc(N2CCOCC2)n1 39248263 132189991 /nfs/dbraw/zinc/18/99/91/132189991.db2.gz BPCMRIKSZVZVFS-UHFFFAOYSA-N 0 0 190.206 0.185 20 30 ACEDRN N#Cc1cc(N2CCOCC2)ccn1 60537818 132193708 /nfs/dbraw/zinc/19/37/08/132193708.db2.gz XXVRMRBHYBYEJW-UHFFFAOYSA-N 0 0 189.218 0.790 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCCCO1 50963405 133418818 /nfs/dbraw/zinc/41/88/18/133418818.db2.gz RPTDVUSIZSGQEO-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccon1 54157533 133418826 /nfs/dbraw/zinc/41/88/26/133418826.db2.gz XTFRAHCEYYPBEA-LURJTMIESA-N 0 0 179.179 0.564 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCCCO1 50963316 133418833 /nfs/dbraw/zinc/41/88/33/133418833.db2.gz DEIMTCIWJCLCOZ-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H]1CCCCO1 50963429 133418844 /nfs/dbraw/zinc/41/88/44/133418844.db2.gz OQPZLWNHWYXHPD-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccccn1 54157337 133418929 /nfs/dbraw/zinc/41/89/29/133418929.db2.gz ZHVPAFVVZIWGDV-MRVPVSSYSA-N 0 0 189.218 0.971 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCCCO1 50963307 133418930 /nfs/dbraw/zinc/41/89/30/133418930.db2.gz UFNCKHHOVIDUSL-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H](C#N)NC(=O)CC1CC1 49730540 133418961 /nfs/dbraw/zinc/41/89/61/133418961.db2.gz LJYPJNFESYFTHY-ZCFIWIBFSA-N 0 0 152.197 0.815 20 30 ACEDRN N#CCCNC(=O)NC1CC1 54457209 133418973 /nfs/dbraw/zinc/41/89/73/133418973.db2.gz ITEWXDMIXZMWMJ-UHFFFAOYSA-N 0 0 153.185 0.362 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCCCO1 54156754 133418981 /nfs/dbraw/zinc/41/89/81/133418981.db2.gz VMLDRDBRCMZLRP-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@H]1CCCO1 57489964 133419033 /nfs/dbraw/zinc/41/90/33/133419033.db2.gz SXFSEHCXTYTRFL-DTWKUNHWSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)NC(=O)c1cscn1 62357236 133419046 /nfs/dbraw/zinc/41/90/46/133419046.db2.gz IJCRLUJRRDQTJP-RXMQYKEDSA-N 0 0 181.220 0.785 20 30 ACEDRN C=CCCC(=O)N1CC(O)C1 62809421 133419048 /nfs/dbraw/zinc/41/90/48/133419048.db2.gz MXUBNMQMKCCDMX-UHFFFAOYSA-N 0 0 155.197 0.156 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@@H]1CCCO1 63093731 133419062 /nfs/dbraw/zinc/41/90/62/133419062.db2.gz SEKBHPZXOCYRRG-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H]1CCCOC1 62235238 133419086 /nfs/dbraw/zinc/41/90/86/133419086.db2.gz NASKGQKLROTKOA-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN CS(=O)(=O)N[C@@H]1CCC[C@@H]1C#N 61889479 133419092 /nfs/dbraw/zinc/41/90/92/133419092.db2.gz ALQVJIIRWRAQRB-RNFRBKRXSA-N 0 0 188.252 0.228 20 30 ACEDRN CS(=O)(=O)N[C@H]1CCC[C@H]1C#N 61889482 133419119 /nfs/dbraw/zinc/41/91/19/133419119.db2.gz ALQVJIIRWRAQRB-BQBZGAKWSA-N 0 0 188.252 0.228 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCCOC1 62235237 133419124 /nfs/dbraw/zinc/41/91/24/133419124.db2.gz NASKGQKLROTKOA-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)c1cn[nH]c1 63094636 133419126 /nfs/dbraw/zinc/41/91/26/133419126.db2.gz ICVABMAZAHIEAR-SSDOTTSWSA-N 0 0 192.222 0.784 20 30 ACEDRN CS(=O)(=O)N[C@@H]1CCC[C@H]1C#N 61889481 133419135 /nfs/dbraw/zinc/41/91/35/133419135.db2.gz ALQVJIIRWRAQRB-NKWVEPMBSA-N 0 0 188.252 0.228 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccn[nH]1 62777523 133419147 /nfs/dbraw/zinc/41/91/47/133419147.db2.gz HSPYWTCLNJYBSA-ZCFIWIBFSA-N 0 0 178.195 0.299 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCCOC1 62235389 133419187 /nfs/dbraw/zinc/41/91/87/133419187.db2.gz IWEHZKJTQJAFPZ-BDAKNGLRSA-N 0 0 196.250 0.689 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCCOC1 62235244 133419204 /nfs/dbraw/zinc/41/92/04/133419204.db2.gz WKLAHIIMXUOTNB-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1CN(C(=O)[C@H](C)C#N)CCCO1 61920821 133419226 /nfs/dbraw/zinc/41/92/26/133419226.db2.gz FXCKMNFPTMHURN-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCSC1 69982097 133419316 /nfs/dbraw/zinc/41/93/16/133419316.db2.gz ZIFZYEGGMJXZAY-BQBZGAKWSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H]1CCSC1 69982096 133419345 /nfs/dbraw/zinc/41/93/45/133419345.db2.gz ZIFZYEGGMJXZAY-RNFRBKRXSA-N 0 0 184.264 0.768 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCSC1 69982240 133419357 /nfs/dbraw/zinc/41/93/57/133419357.db2.gz IJDAHBOFXZXUBZ-SSDOTTSWSA-N 0 0 184.264 0.721 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H]1CCCS1 69982105 133419418 /nfs/dbraw/zinc/41/94/18/133419418.db2.gz IJMDNBASMRKYHM-RQJHMYQMSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@H]1CCSC1 69982099 133419479 /nfs/dbraw/zinc/41/94/79/133419479.db2.gz ZIFZYEGGMJXZAY-RQJHMYQMSA-N 0 0 184.264 0.768 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCSC1 69982246 133419488 /nfs/dbraw/zinc/41/94/88/133419488.db2.gz IJDAHBOFXZXUBZ-ZETCQYMHSA-N 0 0 184.264 0.721 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@H]1CCCS1 69982109 133419608 /nfs/dbraw/zinc/41/96/08/133419608.db2.gz IJMDNBASMRKYHM-RNFRBKRXSA-N 0 0 184.264 0.910 20 30 ACEDRN COCC1CCN(CC#N)CC1 69631697 133419611 /nfs/dbraw/zinc/41/96/11/133419611.db2.gz WNWUPRYXZNEURP-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN C=CCNC(=O)c1cc(C)n[nH]1 74684692 133419907 /nfs/dbraw/zinc/41/99/07/133419907.db2.gz YKAIZYRAQPYAJN-UHFFFAOYSA-N 0 0 165.196 0.634 20 30 ACEDRN C=CCNC(=O)c1cc(C)[nH]c(=O)c1 74728934 133419927 /nfs/dbraw/zinc/41/99/27/133419927.db2.gz BDBFMVFZYBZKHN-UHFFFAOYSA-N 0 0 192.218 0.599 20 30 ACEDRN C=CCNC(=O)c1cc(C)n(C)n1 74685156 133420058 /nfs/dbraw/zinc/42/00/58/133420058.db2.gz YSPFPNYBZVJJEZ-UHFFFAOYSA-N 0 0 179.223 0.644 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccncc1F 83094070 133420515 /nfs/dbraw/zinc/42/05/15/133420515.db2.gz WPQGVIUVUKBJOL-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN N#CCNC(=O)[C@@H]1Cc2ccccc21 82954542 133420540 /nfs/dbraw/zinc/42/05/40/133420540.db2.gz IDXZWMLOZJMISM-SNVBAGLBSA-N 0 0 186.214 0.966 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)N(C)CCC#N 86757533 133420779 /nfs/dbraw/zinc/42/07/79/133420779.db2.gz NMDCEOHYTWTJHV-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)NCCC#N 86757614 133420792 /nfs/dbraw/zinc/42/07/92/133420792.db2.gz ACXRQPBNOBUVFJ-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)C1(C#N)CCC1 86723008 133420799 /nfs/dbraw/zinc/42/07/99/133420799.db2.gz CPKWPPQNYRPQDV-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)N(C)CC#N 86757576 133420835 /nfs/dbraw/zinc/42/08/35/133420835.db2.gz OXVXNFFUOYPAPI-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)N(C)CC#N 86757573 133420840 /nfs/dbraw/zinc/42/08/40/133420840.db2.gz OXVXNFFUOYPAPI-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](C#N)NC(=O)C[C@H]1CCCCO1 87263041 133421025 /nfs/dbraw/zinc/42/10/25/133421025.db2.gz RVEYKDZAFHPEJQ-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(=O)N[C@H]1CCCN(CC#N)C1 108148374 133421435 /nfs/dbraw/zinc/42/14/35/133421435.db2.gz JFIMQRNTVPPWFZ-VIFPVBQESA-N 0 0 181.239 0.110 20 30 ACEDRN C=CCN(C)C(=O)c1c[nH]nc1C 131884923 133421531 /nfs/dbraw/zinc/42/15/31/133421531.db2.gz PPEMSYBTKTXPBL-UHFFFAOYSA-N 0 0 179.223 0.976 20 30 ACEDRN N#CCNC(=O)c1cncc(F)c1 133266923 133421550 /nfs/dbraw/zinc/42/15/50/133421550.db2.gz MUSCEVRSZOQLHF-UHFFFAOYSA-N 0 0 179.154 0.474 20 30 ACEDRN C[C@H]1OCC[C@@H]1NC(=O)C(C)(C)C#N 134557790 133421581 /nfs/dbraw/zinc/42/15/81/133421581.db2.gz HODYTHOQJMLBAL-SFYZADRCSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCN(C1CC1)S(C)(=O)=O 132202668 133421703 /nfs/dbraw/zinc/42/17/03/133421703.db2.gz XSXCVPNSCLVVOW-UHFFFAOYSA-N 0 0 175.253 0.596 20 30 ACEDRN C=CCN(C)C(=O)c1cn[nH]c1 131884698 133421743 /nfs/dbraw/zinc/42/17/43/133421743.db2.gz LNQYRXWVFREIRM-UHFFFAOYSA-N 0 0 165.196 0.668 20 30 ACEDRN C[C@H]1OCC[C@H]1NC(=O)C(C)(C)C#N 134557752 133421750 /nfs/dbraw/zinc/42/17/50/133421750.db2.gz HODYTHOQJMLBAL-HTQZYQBOSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@H]1NC(=O)C(C)(C)C#N 134557772 133421752 /nfs/dbraw/zinc/42/17/52/133421752.db2.gz HODYTHOQJMLBAL-JGVFFNPUSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@@H]1NC(=O)C(C)(C)C#N 134557814 133421754 /nfs/dbraw/zinc/42/17/54/133421754.db2.gz HODYTHOQJMLBAL-YUMQZZPRSA-N 0 0 196.250 0.830 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCCO1 160405595 133421874 /nfs/dbraw/zinc/42/18/74/133421874.db2.gz PUZOANWSYNXLBJ-QMMMGPOBSA-N 0 0 169.224 0.858 20 30 ACEDRN CC1(C)[C@@H](NC(=O)CC#N)C[C@H]1O 168277961 133422136 /nfs/dbraw/zinc/42/21/36/133422136.db2.gz RMCHQVYEBPUJPF-NKWVEPMBSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@@H](C(=O)N[C@H](C)C#N)n1cccn1 226230527 133422781 /nfs/dbraw/zinc/42/27/81/133422781.db2.gz JTPNCZKSVUXFRS-SFYZADRCSA-N 0 0 192.222 0.472 20 30 ACEDRN C[C@@H](O)C1CCN(CC#N)CC1 225775475 133422816 /nfs/dbraw/zinc/42/28/16/133422816.db2.gz OEHMEOCGTMPXIY-MRVPVSSYSA-N 0 0 168.240 0.603 20 30 ACEDRN CC1(C)C[C@@H]1C(=O)NCC#N 228662821 133423045 /nfs/dbraw/zinc/42/30/45/133423045.db2.gz OMZIWZGRRBSPCM-ZCFIWIBFSA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@@]1(NC(=O)CC#N)CCCOC1 229014832 133423243 /nfs/dbraw/zinc/42/32/43/133423243.db2.gz BJNHRZPWUJUDKM-SECBINFHSA-N 0 0 182.223 0.585 20 30 ACEDRN C[C@H]1OCC[C@]1(C)NC(=O)CC#N 229019044 133423343 /nfs/dbraw/zinc/42/33/43/133423343.db2.gz QFPDODMKSXSBCQ-APPZFPTMSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1O 229015190 133423350 /nfs/dbraw/zinc/42/33/50/133423350.db2.gz YOHURALMFNSGKM-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCO[C@@H]1C1CC1 229012012 133423375 /nfs/dbraw/zinc/42/33/75/133423375.db2.gz BUDGDZJMXQGBQC-PSASIEDQSA-N 0 0 194.234 0.584 20 30 ACEDRN CO[C@H]1C[C@@H](NC(=O)CC#N)C1(C)C 229000314 133423437 /nfs/dbraw/zinc/42/34/37/133423437.db2.gz QHUWHTMRKVOMMD-SFYZADRCSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@@H]1C[C@@H](NC(=O)CC#N)C1(C)C 229000305 133423441 /nfs/dbraw/zinc/42/34/41/133423441.db2.gz QHUWHTMRKVOMMD-HTQZYQBOSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@@H]1C[C@H](NC(=O)CC#N)C1(C)C 229000326 133423598 /nfs/dbraw/zinc/42/35/98/133423598.db2.gz QHUWHTMRKVOMMD-JGVFFNPUSA-N 0 0 196.250 0.830 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCO[C@H]1C1CC1 229012027 133423603 /nfs/dbraw/zinc/42/36/03/133423603.db2.gz BUDGDZJMXQGBQC-SCZZXKLOSA-N 0 0 194.234 0.584 20 30 ACEDRN CC#CCN1C[C@H](C)O[C@@H](CO)C1 230012705 133423634 /nfs/dbraw/zinc/42/36/34/133423634.db2.gz HELQPQPAIDIAAD-VHSXEESVSA-N 0 0 183.251 0.091 20 30 ACEDRN CN(CC#N)[C@@H]1CCC[C@H]1O 252440818 133424301 /nfs/dbraw/zinc/42/43/01/133424301.db2.gz SBZPUPRPOJKTMR-HTQZYQBOSA-N 0 0 154.213 0.355 20 30 ACEDRN CCC(=O)N1CCOC[C@@H]1C#N 259895829 133425093 /nfs/dbraw/zinc/42/50/93/133425093.db2.gz INLVNMWQCGHKRR-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccn(C)c1 259700527 133425124 /nfs/dbraw/zinc/42/51/24/133425124.db2.gz RNYXGSSLRKHJFD-MRVPVSSYSA-N 0 0 191.234 0.915 20 30 ACEDRN Cc1cc(C(=O)N[C@H](C)CC#N)[nH]n1 259591129 133425189 /nfs/dbraw/zinc/42/51/89/133425189.db2.gz GWAXSWJKBLZKMU-ZCFIWIBFSA-N 0 0 192.222 0.750 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cc(C)n[nH]1 259646107 133425231 /nfs/dbraw/zinc/42/52/31/133425231.db2.gz LYHLUVITDPACMZ-SSDOTTSWSA-N 0 0 192.222 0.750 20 30 ACEDRN C[C@@H](C#N)NC(=O)Cc1ccco1 259697830 133425266 /nfs/dbraw/zinc/42/52/66/133425266.db2.gz RFQRKQYFBXZPON-ZETCQYMHSA-N 0 0 178.191 0.850 20 30 ACEDRN Cc1cnc(C(=O)NC[C@H](C)C#N)o1 259759512 133425323 /nfs/dbraw/zinc/42/53/23/133425323.db2.gz ZKMHBDLFRJORNM-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN CCN1CCOC[C@H]1C#N 259295709 133425367 /nfs/dbraw/zinc/42/53/67/133425367.db2.gz LFJNDNYGSQXVHK-SSDOTTSWSA-N 0 0 140.186 0.231 20 30 ACEDRN N#C[C@H]1COCCN1C(=O)CC1CC1 260082353 133425468 /nfs/dbraw/zinc/42/54/68/133425468.db2.gz QGFGJLRVWWRMBU-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN CCN1CCN(CCC#N)CC1=O 260607020 133425525 /nfs/dbraw/zinc/42/55/25/133425525.db2.gz CQVHYWHHNSGDGR-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN CCN1CCN(CCC#N)[C@H](C)C1=O 260303618 133425564 /nfs/dbraw/zinc/42/55/64/133425564.db2.gz BICQARSKJJZIGJ-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN C[C@@H]1NC(=O)N(C[C@@H](C)C#N)C1=O 261068738 133425601 /nfs/dbraw/zinc/42/56/01/133425601.db2.gz ORHSEHPZGWSDQL-WDSKDSINSA-N 0 0 181.195 0.086 20 30 ACEDRN CC(C)[C@@H]1C(=O)NCCN1CCC#N 260306563 133425652 /nfs/dbraw/zinc/42/56/52/133425652.db2.gz BLCGOLSZFOSQGW-SECBINFHSA-N 0 0 195.266 0.356 20 30 ACEDRN CC(C)C(=O)N1CCOC[C@H]1C#N 260318036 133425706 /nfs/dbraw/zinc/42/57/06/133425706.db2.gz ZJPHBWBXMPBKJT-MRVPVSSYSA-N 0 0 182.223 0.393 20 30 ACEDRN N#CCNC(=O)[C@@H]1CCCSC1 260225322 133425711 /nfs/dbraw/zinc/42/57/11/133425711.db2.gz WLYNQSSOCBTPPP-SSDOTTSWSA-N 0 0 184.264 0.769 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)CC1CC1 260082342 133425739 /nfs/dbraw/zinc/42/57/39/133425739.db2.gz QGFGJLRVWWRMBU-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN N#CCCNC(=O)N[C@@H]1CCSC1 260872446 133425761 /nfs/dbraw/zinc/42/57/61/133425761.db2.gz YCRXAHGTEXNSBF-SSDOTTSWSA-N 0 0 199.279 0.705 20 30 ACEDRN Cc1cc(NC(=O)[C@@H](C)C#N)nn1C 300761544 133426072 /nfs/dbraw/zinc/42/60/72/133426072.db2.gz LJZXAPDLDDUOEY-LURJTMIESA-N 0 0 192.222 0.827 20 30 ACEDRN C[C@H]1CCN(CC#N)[C@H]1CO 299913741 133426149 /nfs/dbraw/zinc/42/61/49/133426149.db2.gz RCKMGILWNPHKRL-YUMQZZPRSA-N 0 0 154.213 0.213 20 30 ACEDRN CC(=Nn1cnnc1)c1ccncc1 301055251 133426185 /nfs/dbraw/zinc/42/61/85/133426185.db2.gz JNTXFFNVCVVWMD-UHFFFAOYSA-N 0 0 187.206 0.945 20 30 ACEDRN CCn1ccnc1C(=O)NCC#N 306192118 133426378 /nfs/dbraw/zinc/42/63/78/133426378.db2.gz RSNFAIIAPLCDGK-UHFFFAOYSA-N 0 0 178.195 0.156 20 30 ACEDRN C=C[C@H](C)NC(=O)C1(O)CCC1 306192783 133426591 /nfs/dbraw/zinc/42/65/91/133426591.db2.gz SLASYNSLBLUSDL-ZETCQYMHSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1(O)CCC1 306192778 133426665 /nfs/dbraw/zinc/42/66/65/133426665.db2.gz SLASYNSLBLUSDL-SSDOTTSWSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C(C)CCn1nnnc1C 306252582 133426765 /nfs/dbraw/zinc/42/67/65/133426765.db2.gz IGWSQWIFVANDAQ-UHFFFAOYSA-N 0 0 152.201 0.948 20 30 ACEDRN CC#CCNC(=O)Nc1cnns1 306284742 133426771 /nfs/dbraw/zinc/42/67/71/133426771.db2.gz JCJFDZNVJZMIBM-UHFFFAOYSA-N 0 0 196.235 0.683 20 30 ACEDRN C=CCN1C(=O)[C@@H]2CSCN2C1=O 306260560 133426794 /nfs/dbraw/zinc/42/67/94/133426794.db2.gz KITOPHGECNOEAF-LURJTMIESA-N 0 0 198.247 0.510 20 30 ACEDRN CC#CCNC(=O)c1cc(C)n[nH]1 306266977 133426804 /nfs/dbraw/zinc/42/68/04/133426804.db2.gz HYAKIBFVXDSQDR-UHFFFAOYSA-N 0 0 177.207 0.471 20 30 ACEDRN C=CCNC(=O)N1CCC(C)(O)CC1 306280865 133426858 /nfs/dbraw/zinc/42/68/58/133426858.db2.gz FDHKZAFFIPJUNL-UHFFFAOYSA-N 0 0 198.266 0.729 20 30 ACEDRN CC#CCNC(=O)c1cc(C)on1 306270833 133426870 /nfs/dbraw/zinc/42/68/70/133426870.db2.gz UYWVUUBAMAETLC-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN C[C@@H](F)CCN1CCOC[C@H]1C#N 306287208 133427017 /nfs/dbraw/zinc/42/70/17/133427017.db2.gz LEWGPCMVMLBHBJ-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN C=CCNC(=O)Nc1ccncn1 306301177 133427142 /nfs/dbraw/zinc/42/71/42/133427142.db2.gz GFDHYRHGSMWKDF-UHFFFAOYSA-N 0 0 178.195 0.784 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)C[C@@H]1O 306362553 133427502 /nfs/dbraw/zinc/42/75/02/133427502.db2.gz TZQWMCOZVAOELZ-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1CC(O)C[C@@H](C)N1CC#N 306368143 133427553 /nfs/dbraw/zinc/42/75/53/133427553.db2.gz DNGXKTUYKMCRBO-HTQZYQBOSA-N 0 0 168.240 0.744 20 30 ACEDRN Cc1cnccc1C(=O)N(C)CC#N 306381695 133427583 /nfs/dbraw/zinc/42/75/83/133427583.db2.gz XNLHABZRRAYXFB-UHFFFAOYSA-N 0 0 189.218 0.986 20 30 ACEDRN C[C@H]1C[C@H]1CC(=O)NCC#N 306415851 133427594 /nfs/dbraw/zinc/42/75/94/133427594.db2.gz QBVCYUUMERKWFG-BQBZGAKWSA-N 0 0 152.197 0.672 20 30 ACEDRN C=CCNC(=O)N1CC[C@@H](C)[C@@H](O)C1 306392568 133427610 /nfs/dbraw/zinc/42/76/10/133427610.db2.gz DDAQEESHPLMNEQ-BDAKNGLRSA-N 0 0 198.266 0.585 20 30 ACEDRN N#CCC(=O)N1C[C@@H]2CCC[C@@H]21 306438186 133427720 /nfs/dbraw/zinc/42/77/20/133427720.db2.gz LMFFVVCQSZGCAD-YUMQZZPRSA-N 0 0 164.208 0.911 20 30 ACEDRN COC(=O)[C@H]1CCN(CC#N)[C@H]1C 306447372 133427737 /nfs/dbraw/zinc/42/77/37/133427737.db2.gz UCDFSSDUJSYJOK-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN CC1(C(=O)NCC#N)CCC1 306445247 133427783 /nfs/dbraw/zinc/42/77/83/133427783.db2.gz QEQTZSHDEBMYKP-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN CC#CCN1CCn2ncnc2C1 306419835 133427788 /nfs/dbraw/zinc/42/77/88/133427788.db2.gz WFYZKRMLJJNLQO-UHFFFAOYSA-N 0 0 176.223 0.117 20 30 ACEDRN N#CCN[C@H]1CCC[C@@H]1C#N 306436198 133427796 /nfs/dbraw/zinc/42/77/96/133427796.db2.gz CNUGYMOXNRHSQJ-SFYZADRCSA-N 0 0 149.197 0.792 20 30 ACEDRN N#CCC(=O)N1C[C@H]2CCC[C@H]21 306438183 133427866 /nfs/dbraw/zinc/42/78/66/133427866.db2.gz LMFFVVCQSZGCAD-HTQZYQBOSA-N 0 0 164.208 0.911 20 30 ACEDRN COC(=O)[C@H]1CCN(CC#N)[C@@H]1C 306447370 133427917 /nfs/dbraw/zinc/42/79/17/133427917.db2.gz UCDFSSDUJSYJOK-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN Cc1ccn(CC#N)c(=O)c1C#N 306445098 133428142 /nfs/dbraw/zinc/42/81/42/133428142.db2.gz SIRUIUZCCIQVFD-UHFFFAOYSA-N 0 0 173.175 0.552 20 30 ACEDRN N#CCN[C@H]1CCC[C@H]1C#N 306436199 133428144 /nfs/dbraw/zinc/42/81/44/133428144.db2.gz CNUGYMOXNRHSQJ-YUMQZZPRSA-N 0 0 149.197 0.792 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1CC(=O)C1 306432893 133428184 /nfs/dbraw/zinc/42/81/84/133428184.db2.gz VCBMMKLWSOWHRJ-ZCFIWIBFSA-N 0 0 180.207 0.241 20 30 ACEDRN Cc1[nH]ccc1C(=O)N[C@@H](C)C#N 306490795 133428242 /nfs/dbraw/zinc/42/82/42/133428242.db2.gz NVVFMSPAYHNXRK-LURJTMIESA-N 0 0 177.207 0.965 20 30 ACEDRN CC#CCNC(=O)c1ccncn1 306490282 133428286 /nfs/dbraw/zinc/42/82/86/133428286.db2.gz MOAZCXPMAZHLAY-UHFFFAOYSA-N 0 0 175.191 0.230 20 30 ACEDRN CC#CCSc1ncnn1C 306458215 133428403 /nfs/dbraw/zinc/42/84/03/133428403.db2.gz YDSXELXBQXPGGW-UHFFFAOYSA-N 0 0 167.237 0.931 20 30 ACEDRN C=C(C)CNC(=O)C1(O)CCC1 306454285 133428536 /nfs/dbraw/zinc/42/85/36/133428536.db2.gz ZPDYUZYXKMWKLT-UHFFFAOYSA-N 0 0 169.224 0.594 20 30 ACEDRN C=CCNC(=O)[C@@]1(O)CCSC1 306475450 133428579 /nfs/dbraw/zinc/42/85/79/133428579.db2.gz HOWMVWSVWKZGAA-MRVPVSSYSA-N 0 0 187.264 0.157 20 30 ACEDRN N#CC1(Cn2ncsc2=O)CC1 306496894 133428709 /nfs/dbraw/zinc/42/87/09/133428709.db2.gz FLHMFOMYRXZJDW-UHFFFAOYSA-N 0 0 181.220 0.609 20 30 ACEDRN C[C@]1(C(=O)NCCC#N)CCOC1 306600094 133428887 /nfs/dbraw/zinc/42/88/87/133428887.db2.gz IPRUEWNGHSQMTK-VIFPVBQESA-N 0 0 182.223 0.443 20 30 ACEDRN C[C@@H]1C[C@H]1CN1CC(O)(CC#N)C1 306576489 133429040 /nfs/dbraw/zinc/42/90/40/133429040.db2.gz TXYBORBYPQWHJN-BDAKNGLRSA-N 0 0 180.251 0.603 20 30 ACEDRN N#CCCNC(=O)C1(O)CCCC1 306600952 133429145 /nfs/dbraw/zinc/42/91/45/133429145.db2.gz ASKWLXZYXIQHHB-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN CC1(C#N)CN(C(=O)C2CC2)C1 306544756 133429167 /nfs/dbraw/zinc/42/91/67/133429167.db2.gz YYGHYZPXXHJTEY-UHFFFAOYSA-N 0 0 164.208 0.768 20 30 ACEDRN C[C@H]1[C@@H](C(=O)NCC#N)C1(F)F 306543022 133429181 /nfs/dbraw/zinc/42/91/81/133429181.db2.gz ZOFGCUAHSKQINS-WHFBIAKZSA-N 0 0 174.150 0.527 20 30 ACEDRN C=CCCn1ccncc1=O 306677118 133429577 /nfs/dbraw/zinc/42/95/77/133429577.db2.gz YFSBMHWMFREADC-UHFFFAOYSA-N 0 0 150.181 0.819 20 30 ACEDRN CC[C@@H]1CN(CC#N)C[C@@H]1O 306690345 133429650 /nfs/dbraw/zinc/42/96/50/133429650.db2.gz MDJIDQFFRQHQGI-SFYZADRCSA-N 0 0 154.213 0.213 20 30 ACEDRN CC[C@H]1CN(CC#N)C[C@H]1O 306690344 133429707 /nfs/dbraw/zinc/42/97/07/133429707.db2.gz MDJIDQFFRQHQGI-JGVFFNPUSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@H](NC(=O)CC#N)[C@H]1CCCCO1 306625382 133429711 /nfs/dbraw/zinc/42/97/11/133429711.db2.gz GVVMSZAXEUUNIV-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN CCN1CCCN(CC#N)CC1=O 306762652 133429799 /nfs/dbraw/zinc/42/97/99/133429799.db2.gz UEBKHVFJWXPRIB-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1(C)COC1 306766542 133429816 /nfs/dbraw/zinc/42/98/16/133429816.db2.gz WSLYKCFOZJQIKA-ZETCQYMHSA-N 0 0 182.223 0.299 20 30 ACEDRN C=CCOc1nc(C)no1 306749593 133429829 /nfs/dbraw/zinc/42/98/29/133429829.db2.gz LVKJGBLRRULMNK-UHFFFAOYSA-N 0 0 140.142 0.943 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CO[C@H](C)C1 306753992 133429877 /nfs/dbraw/zinc/42/98/77/133429877.db2.gz JZBNQPCVHRQCAX-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCN1CC(=O)N(C2CC2)C1 306767123 133429948 /nfs/dbraw/zinc/42/99/48/133429948.db2.gz XPCOBOPHIMRLCN-UHFFFAOYSA-N 0 0 178.235 0.274 20 30 ACEDRN Cn1cc(Cl)cc1C(=O)NCC#N 306718083 133430004 /nfs/dbraw/zinc/43/00/04/133430004.db2.gz WEUHNTMLLKVYKW-UHFFFAOYSA-N 0 0 197.625 0.932 20 30 ACEDRN N#CCCN1CCOCC12CC2 306692690 133430055 /nfs/dbraw/zinc/43/00/55/133430055.db2.gz QDSWCUVIIKUCAF-UHFFFAOYSA-N 0 0 166.224 0.765 20 30 ACEDRN Cc1cc[nH]c1C(=O)N(C)CC#N 306710145 133430089 /nfs/dbraw/zinc/43/00/89/133430089.db2.gz QOVXRSWPIQHPOC-UHFFFAOYSA-N 0 0 177.207 0.919 20 30 ACEDRN CC(=O)N1CCN(CC#N)[C@H](C)C1 306759857 133430119 /nfs/dbraw/zinc/43/01/19/133430119.db2.gz QAGHHWHRULRYJV-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN Cc1cc[nH]c1C(=O)N[C@H](C)C#N 306709192 133430175 /nfs/dbraw/zinc/43/01/75/133430175.db2.gz LMLSTBXISSZKRK-SSDOTTSWSA-N 0 0 177.207 0.965 20 30 ACEDRN Cn1cc([C@@H]2OCC[C@H]2C=O)cn1 306738376 133430212 /nfs/dbraw/zinc/43/02/12/133430212.db2.gz RUTFIYQYMWCDQV-IONNQARKSA-N 0 0 180.207 0.697 20 30 ACEDRN C=CCN(C)c1nnc(C)n1C 306848132 133430232 /nfs/dbraw/zinc/43/02/32/133430232.db2.gz MGGPCXJIGYXNLH-UHFFFAOYSA-N 0 0 166.228 0.746 20 30 ACEDRN COC(=O)[C@]1(C)CCCN1CC#N 306795358 133430438 /nfs/dbraw/zinc/43/04/38/133430438.db2.gz IOCBESWIAGBXJY-VIFPVBQESA-N 0 0 182.223 0.537 20 30 ACEDRN C=C(C)CNC(=O)N1CCC1 306883008 133430459 /nfs/dbraw/zinc/43/04/59/133430459.db2.gz OGQHMPDGYUJHQB-UHFFFAOYSA-N 0 0 154.213 0.978 20 30 ACEDRN CN(C)C(=O)N1CC(C)(C#N)C1 306958097 133430590 /nfs/dbraw/zinc/43/05/90/133430590.db2.gz VAEVNRZCFYYIEX-UHFFFAOYSA-N 0 0 167.212 0.513 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CCC1 307024318 133430770 /nfs/dbraw/zinc/43/07/70/133430770.db2.gz YOKREFAVFCQAIS-ZETCQYMHSA-N 0 0 167.212 0.561 20 30 ACEDRN CC#CCNC(=O)c1cncnc1 306997650 133430854 /nfs/dbraw/zinc/43/08/54/133430854.db2.gz WZKXVWIBOPXNAP-UHFFFAOYSA-N 0 0 175.191 0.230 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CCC1 307024317 133430855 /nfs/dbraw/zinc/43/08/55/133430855.db2.gz YOKREFAVFCQAIS-SSDOTTSWSA-N 0 0 167.212 0.561 20 30 ACEDRN C[C@H](O)C(=O)N[C@]1(C#N)CC1(C)C 306995766 133430870 /nfs/dbraw/zinc/43/08/70/133430870.db2.gz RALUWLNPPDLOSK-RCOVLWMOSA-N 0 0 182.223 0.176 20 30 ACEDRN CN(CC#N)C(=O)c1ccn(C)c1 307012769 133430877 /nfs/dbraw/zinc/43/08/77/133430877.db2.gz QJBHFLBVOJISLJ-UHFFFAOYSA-N 0 0 177.207 0.621 20 30 ACEDRN C=CCNC(=O)c1ncoc1C 306946024 133430926 /nfs/dbraw/zinc/43/09/26/133430926.db2.gz LXBZUNBKGLCYDT-UHFFFAOYSA-N 0 0 166.180 0.899 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CCSC1 307004320 133430993 /nfs/dbraw/zinc/43/09/93/133430993.db2.gz CUMSCJRAETTZDE-SSDOTTSWSA-N 0 0 186.280 0.977 20 30 ACEDRN CC[C@@H]1CC[C@H](C(=O)NCC#N)O1 307259096 133431136 /nfs/dbraw/zinc/43/11/36/133431136.db2.gz CHZKDRAEXSFRDN-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CCC1 307291102 133431159 /nfs/dbraw/zinc/43/11/59/133431159.db2.gz LFXSRTZJRPSILP-SSDOTTSWSA-N 0 0 154.213 0.976 20 30 ACEDRN COCC(=O)N[C@]1(C#N)CC1(C)C 307257476 133431313 /nfs/dbraw/zinc/43/13/13/133431313.db2.gz BYIOCLXZLCFRNK-VIFPVBQESA-N 0 0 182.223 0.441 20 30 ACEDRN CN(CC#N)C(=O)[C@@]1(C)C[C@H]1F 307345309 133431405 /nfs/dbraw/zinc/43/14/05/133431405.db2.gz NZOLFEHXIWDXLF-SVRRBLITSA-N 0 0 170.187 0.716 20 30 ACEDRN C[C@@H]1OCCN(CC#N)[C@@H]1C 307366348 133431424 /nfs/dbraw/zinc/43/14/24/133431424.db2.gz MXKGZLMTCDYTHV-SFYZADRCSA-N 0 0 154.213 0.619 20 30 ACEDRN C=CCCN1CCCCS1(=O)=O 307358012 133431622 /nfs/dbraw/zinc/43/16/22/133431622.db2.gz XVUSWAVJZIPSKH-UHFFFAOYSA-N 0 0 189.280 0.988 20 30 ACEDRN CCC1(O)CN(C(=O)C(C)(C)C#N)C1 307398747 133431690 /nfs/dbraw/zinc/43/16/90/133431690.db2.gz ZCWRLZXRIOGQDQ-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN C=CCCn1ncsc1=O 307357684 133431730 /nfs/dbraw/zinc/43/17/30/133431730.db2.gz XFIDFJQQVZXODU-UHFFFAOYSA-N 0 0 156.210 0.881 20 30 ACEDRN C[C@@H]1[C@@H](C(=O)N(C)CC#N)C1(F)F 307518173 133431860 /nfs/dbraw/zinc/43/18/60/133431860.db2.gz YIBLFTOQPVIOEN-RITPCOANSA-N 0 0 188.177 0.870 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCO[C@H]1C 307525608 133431897 /nfs/dbraw/zinc/43/18/97/133431897.db2.gz RDAVQEVIBCTQLT-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCO[C@@H]1C 307525605 133431941 /nfs/dbraw/zinc/43/19/41/133431941.db2.gz RDAVQEVIBCTQLT-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@H]1[C@@H](C(=O)N(C)CC#N)C1(F)F 307518174 133431972 /nfs/dbraw/zinc/43/19/72/133431972.db2.gz YIBLFTOQPVIOEN-WDSKDSINSA-N 0 0 188.177 0.870 20 30 ACEDRN CN(CC#N)C(=O)C1(C)COC1 307484333 133431999 /nfs/dbraw/zinc/43/19/99/133431999.db2.gz IGBKRVKKBOPICE-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN CC#CCN1CCOCC(F)(F)C1 307528373 133432001 /nfs/dbraw/zinc/43/20/01/133432001.db2.gz GOSVAPFMAHJCKU-UHFFFAOYSA-N 0 0 189.205 0.977 20 30 ACEDRN C[C@H]1[C@H](C(=O)N(C)CC#N)C1(F)F 307518171 133432022 /nfs/dbraw/zinc/43/20/22/133432022.db2.gz YIBLFTOQPVIOEN-NTSWFWBYSA-N 0 0 188.177 0.870 20 30 ACEDRN Cc1cnccc1C(=O)NCC#N 307516074 133432036 /nfs/dbraw/zinc/43/20/36/133432036.db2.gz SIVVEGNSEVSLOF-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN C=CCn1nc(OC)ccc1=O 307476993 133432103 /nfs/dbraw/zinc/43/21/03/133432103.db2.gz VFUWBVOPEOMWKL-UHFFFAOYSA-N 0 0 166.180 0.438 20 30 ACEDRN N#CCC(=O)NCC1(O)CCCC1 307608375 133432268 /nfs/dbraw/zinc/43/22/68/133432268.db2.gz DPFOCWUHFREGPD-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN N#CCCN1CCC[C@@](F)(CO)C1 307627700 133432271 /nfs/dbraw/zinc/43/22/71/133432271.db2.gz VPTYRSWPJFRCJP-VIFPVBQESA-N 0 0 186.230 0.696 20 30 ACEDRN C=C(C)CCN1C(=O)N[C@@H](C)C1=O 307627808 133432278 /nfs/dbraw/zinc/43/22/78/133432278.db2.gz VVIZMOYAQSXEBH-ZETCQYMHSA-N 0 0 182.223 0.893 20 30 ACEDRN CN(CC#N)C(=O)C1(O)CCCC1 307600710 133432292 /nfs/dbraw/zinc/43/22/92/133432292.db2.gz RIARQNYXZRVONF-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN CC1(C)CN(CC#N)C[C@@H]1O 307598054 133432303 /nfs/dbraw/zinc/43/23/03/133432303.db2.gz OJVNCNODUJWHHJ-ZETCQYMHSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@@H](c1cnn(C)c1)N(C)CC#N 307621360 133432373 /nfs/dbraw/zinc/43/23/73/133432373.db2.gz OTTHUBPGXFMHHF-QMMMGPOBSA-N 0 0 178.239 0.936 20 30 ACEDRN N#CCN1CC(=O)N(CC2CC2)C1 307616888 133432383 /nfs/dbraw/zinc/43/23/83/133432383.db2.gz UIWFAQSSUPMBMK-UHFFFAOYSA-N 0 0 179.223 0.022 20 30 ACEDRN CCC[C@H]1C(=O)NCCN1CC#N 307572937 133432397 /nfs/dbraw/zinc/43/23/97/133432397.db2.gz FULSZJKIQCTIRU-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CC#CCNC(=O)c1cnc[nH]1 307615300 133432426 /nfs/dbraw/zinc/43/24/26/133432426.db2.gz OHXBPHUKYDPQAB-UHFFFAOYSA-N 0 0 163.180 0.163 20 30 ACEDRN N#CCN[C@H]1CCCC[C@@H]1C(N)=O 307658240 133432427 /nfs/dbraw/zinc/43/24/27/133432427.db2.gz CBLHEFISLIWOIV-YUMQZZPRSA-N 0 0 181.239 0.144 20 30 ACEDRN N#CCn1cnc2c(c1=O)CCCC2 307642943 133432521 /nfs/dbraw/zinc/43/25/21/133432521.db2.gz KWOVDOQUXZAXQF-UHFFFAOYSA-N 0 0 189.218 0.646 20 30 ACEDRN C[C@]1(C#N)CCC(=O)NC1 307673295 133432584 /nfs/dbraw/zinc/43/25/84/133432584.db2.gz BBDKTWRDZSLWAA-SSDOTTSWSA-N 0 0 138.170 0.426 20 30 ACEDRN C[C@H]1OCCN(C(=O)CC#N)[C@@H]1C 307673304 133432612 /nfs/dbraw/zinc/43/26/12/133432612.db2.gz DBGRLFCQHLPPDI-HTQZYQBOSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@H]1CSC[C@H]1NC(=O)CC#N 307722416 133432765 /nfs/dbraw/zinc/43/27/65/133432765.db2.gz SFTUYDHZPMSPQT-NKWVEPMBSA-N 0 0 184.264 0.768 20 30 ACEDRN C=C(C)CN1CC(=O)N(C2CC2)C1 307738725 133432855 /nfs/dbraw/zinc/43/28/55/133432855.db2.gz XNLZLEPYRXFLRX-UHFFFAOYSA-N 0 0 180.251 0.827 20 30 ACEDRN N#CCC(=O)N1CC(OC(F)F)C1 308424260 133432909 /nfs/dbraw/zinc/43/29/09/133432909.db2.gz VPMGPOPHXUOYHR-UHFFFAOYSA-N 0 0 190.149 0.350 20 30 ACEDRN C=CCN(C)C(=O)C1(O)CCC1 307988562 133432981 /nfs/dbraw/zinc/43/29/81/133432981.db2.gz SEELWKJVHWAMEL-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CCCC1 308271620 133432986 /nfs/dbraw/zinc/43/29/86/133432986.db2.gz SEUUKTVGNWDGNW-JTQLQIEISA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCN(C)C(=O)C1(C)COC1 307994543 133433014 /nfs/dbraw/zinc/43/30/14/133433014.db2.gz VPFIHVZUNPBRFH-UHFFFAOYSA-N 0 0 169.224 0.667 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CCCC1 308271622 133433065 /nfs/dbraw/zinc/43/30/65/133433065.db2.gz SEUUKTVGNWDGNW-SNVBAGLBSA-N 0 0 183.251 0.936 20 30 ACEDRN CN(CC#N)C(=O)Cc1ccoc1 308437826 133433073 /nfs/dbraw/zinc/43/30/73/133433073.db2.gz XNCIQCOEDRESBD-UHFFFAOYSA-N 0 0 178.191 0.804 20 30 ACEDRN C[C@H]1C(=O)NCCN1CC1(C#N)CC1 334256218 133433337 /nfs/dbraw/zinc/43/33/37/133433337.db2.gz MFDWKLHYYSVMSZ-QMMMGPOBSA-N 0 0 193.250 0.110 20 30 ACEDRN C[C@@H]1NC(=O)N(CC(C)(C)C#N)C1=O 334298814 133433353 /nfs/dbraw/zinc/43/33/53/133433353.db2.gz OTOQBNJLIOLODW-LURJTMIESA-N 0 0 195.222 0.476 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N1CC(C)(C#N)C1 334234918 133433382 /nfs/dbraw/zinc/43/33/82/133433382.db2.gz QIXUMFYFTHNFDT-MRVPVSSYSA-N 0 0 196.250 0.375 20 30 ACEDRN C=CCn1cnc2cnccc2c1=O 334318241 133433388 /nfs/dbraw/zinc/43/33/88/133433388.db2.gz RUTIVXTWOHJGHV-UHFFFAOYSA-N 0 0 187.202 0.978 20 30 ACEDRN CCC(=O)N[C@H]1CCCN(CC#N)C1 334257578 133433455 /nfs/dbraw/zinc/43/34/55/133433455.db2.gz QMSJQWAFIWSKLU-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CC(C)n1cnc(C(=O)NCC#N)c1 334260499 133433651 /nfs/dbraw/zinc/43/36/51/133433651.db2.gz WJWVLYIWQXCVNQ-UHFFFAOYSA-N 0 0 192.222 0.717 20 30 ACEDRN CCC(=O)N[C@@H]1CCCN(CC#N)C1 334257577 133433675 /nfs/dbraw/zinc/43/36/75/133433675.db2.gz QMSJQWAFIWSKLU-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1COCCN1C 334289520 133433691 /nfs/dbraw/zinc/43/36/91/133433691.db2.gz JZKHISSSXFTFKK-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@]1(C)CCCOC1 334311747 133433734 /nfs/dbraw/zinc/43/37/34/133433734.db2.gz GXNFBDGNDQDKPG-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1cnc[nH]1 334335369 133433819 /nfs/dbraw/zinc/43/38/19/133433819.db2.gz QNZYZIMZODIRCU-ZETCQYMHSA-N 0 0 192.222 0.688 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CCCCO1 334352139 133433886 /nfs/dbraw/zinc/43/38/86/133433886.db2.gz XDNGBSOUZPTOBX-QMMMGPOBSA-N 0 0 197.238 0.883 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@H](C)CC(=O)N1 334337704 133433983 /nfs/dbraw/zinc/43/39/83/133433983.db2.gz WILRZHJOZFDJNF-YUMQZZPRSA-N 0 0 196.250 0.203 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CCCCO1 334352136 133433984 /nfs/dbraw/zinc/43/39/84/133433984.db2.gz XDNGBSOUZPTOBX-MRVPVSSYSA-N 0 0 197.238 0.883 20 30 ACEDRN C[C@H](C#N)NC(=O)CC1(O)CCCC1 334398461 133434042 /nfs/dbraw/zinc/43/40/42/133434042.db2.gz LYCCQFHZMYMVBG-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCCO2)CCC1 334390827 133434119 /nfs/dbraw/zinc/43/41/19/133434119.db2.gz UIROGKGVTUUTBF-QMMMGPOBSA-N 0 0 194.234 0.728 20 30 ACEDRN CCn1cc(C(=O)N[C@H](C)C#N)cn1 334364362 133434127 /nfs/dbraw/zinc/43/41/27/133434127.db2.gz GJYJIXCMHJFSRH-SSDOTTSWSA-N 0 0 192.222 0.545 20 30 ACEDRN Cc1ccc(C(=O)N[C@@H](C)C#N)n1C 334443811 133434165 /nfs/dbraw/zinc/43/41/65/133434165.db2.gz MLRKXNQBNXYEBG-ZETCQYMHSA-N 0 0 191.234 0.975 20 30 ACEDRN C=CCNC(=O)[C@@]1(C)CCCNC1=O 334591431 133434294 /nfs/dbraw/zinc/43/42/94/133434294.db2.gz TUDNJWJVBFZVHS-SNVBAGLBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1NC(=O)NC 334608004 133434344 /nfs/dbraw/zinc/43/43/44/133434344.db2.gz IFZICVGTVJNJHM-SFYZADRCSA-N 0 0 184.239 0.649 20 30 ACEDRN CCN(C(=O)[C@H](C)C#N)C1COC1 334676643 133434693 /nfs/dbraw/zinc/43/46/93/133434693.db2.gz WGAYTWLEPGNHFY-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN Cc1ccn(C)c1C(=O)N[C@@H](C)C#N 334661417 133434748 /nfs/dbraw/zinc/43/47/48/133434748.db2.gz UFQLMRXVMNUPJP-QMMMGPOBSA-N 0 0 191.234 0.975 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCC[C@@H](O)C1 334766028 133435108 /nfs/dbraw/zinc/43/51/08/133435108.db2.gz QCDFLTGSVPCMMP-VHSXEESVSA-N 0 0 195.262 0.677 20 30 ACEDRN N#CCNC(=O)C(=O)c1ccccc1 334801023 133435173 /nfs/dbraw/zinc/43/51/73/133435173.db2.gz NDNVZQZAQKTZBN-UHFFFAOYSA-N 0 0 188.186 0.509 20 30 ACEDRN N#CCN(C(=O)[C@H]1CCOC1)C1CC1 334733969 133435201 /nfs/dbraw/zinc/43/52/01/133435201.db2.gz NIGGJAZFGRNHAR-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN CC#CCN1C(=O)N[C@H](C(C)C)C1=O 334939919 133435308 /nfs/dbraw/zinc/43/53/08/133435308.db2.gz QCVSQHNPPWDKPK-MRVPVSSYSA-N 0 0 194.234 0.586 20 30 ACEDRN C=CCNC(=O)N1CCO[C@H](C)[C@@H]1C 335291567 133435996 /nfs/dbraw/zinc/43/59/96/133435996.db2.gz FZODRGDQFOEVOX-DTWKUNHWSA-N 0 0 198.266 0.991 20 30 ACEDRN C=CCNC(=O)N1CCO[C@@H](C)[C@@H]1C 335291568 133436009 /nfs/dbraw/zinc/43/60/09/133436009.db2.gz FZODRGDQFOEVOX-IUCAKERBSA-N 0 0 198.266 0.991 20 30 ACEDRN Cc1nn(CCC#N)c(=O)s1 335276022 133436069 /nfs/dbraw/zinc/43/60/69/133436069.db2.gz DCZQADCEVSLENR-UHFFFAOYSA-N 0 0 169.209 0.527 20 30 ACEDRN C=C(C)CN(C)c1ccc(=O)n(C)n1 335248093 133436227 /nfs/dbraw/zinc/43/62/27/133436227.db2.gz GCXAYXORDBDTPP-UHFFFAOYSA-N 0 0 193.250 0.793 20 30 ACEDRN N#CCCn1ncsc1=O 335285753 133436242 /nfs/dbraw/zinc/43/62/42/133436242.db2.gz ZSLMITCLYVIXAZ-UHFFFAOYSA-N 0 0 155.182 0.218 20 30 ACEDRN N#C[C@H]1CC[C@@H](NC(=O)NCCF)C1 335233747 133436264 /nfs/dbraw/zinc/43/62/64/133436264.db2.gz MLSFFHMYRRHFTR-JGVFFNPUSA-N 0 0 199.229 0.947 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@]1(C)CCOC1 335303162 133436279 /nfs/dbraw/zinc/43/62/79/133436279.db2.gz YMRKBZKGDUDFEU-SCZZXKLOSA-N 0 0 196.250 0.689 20 30 ACEDRN C=CCNC(=O)N1CC[C@@H](CO)[C@@H]1C 335289916 133436298 /nfs/dbraw/zinc/43/62/98/133436298.db2.gz SCRAKRPVTNVKDB-IUCAKERBSA-N 0 0 198.266 0.585 20 30 ACEDRN C[C@@H]1COCCN1C(=O)CCCC#N 335428066 133436419 /nfs/dbraw/zinc/43/64/19/133436419.db2.gz VLCLFVYYBIDQPF-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN N#CCNC(=O)CN1CCC=C(F)C1 335445842 133436540 /nfs/dbraw/zinc/43/65/40/133436540.db2.gz YGWIBJINYKCTBB-UHFFFAOYSA-N 0 0 197.213 0.185 20 30 ACEDRN N#CCNC(=O)c1ncc(F)cc1F 335340599 133436578 /nfs/dbraw/zinc/43/65/78/133436578.db2.gz DGMLZJYCYCRRTB-UHFFFAOYSA-N 0 0 197.144 0.613 20 30 ACEDRN N#CCNC(=O)c1n[nH]c2c1CCC2 335346427 133436663 /nfs/dbraw/zinc/43/66/63/133436663.db2.gz KOEPGDOSRPPCBK-UHFFFAOYSA-N 0 0 190.206 0.152 20 30 ACEDRN C[C@@H](O)C[C@@H]1CCCN1C(=O)CC#N 335557199 133436677 /nfs/dbraw/zinc/43/66/77/133436677.db2.gz SYYUDWSXBQCDOM-BDAKNGLRSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@H](O)C[C@@H]1CCCN1C(=O)CC#N 335557201 133436753 /nfs/dbraw/zinc/43/67/53/133436753.db2.gz SYYUDWSXBQCDOM-IUCAKERBSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@H](O)C[C@H]1CCCN1C(=O)CC#N 335557200 133436852 /nfs/dbraw/zinc/43/68/52/133436852.db2.gz SYYUDWSXBQCDOM-DTWKUNHWSA-N 0 0 196.250 0.662 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC(F)C1 335574479 133436885 /nfs/dbraw/zinc/43/68/85/133436885.db2.gz JZBHRXLCJHVOCC-VIFPVBQESA-N 0 0 187.214 0.494 20 30 ACEDRN CN(CC#N)C(=O)[C@@](C)(O)C1CC1 335598820 133437101 /nfs/dbraw/zinc/43/71/01/133437101.db2.gz PYJUWISDVGFUNY-VIFPVBQESA-N 0 0 182.223 0.129 20 30 ACEDRN CN(CC1(O)CCC1)C(=O)CC#N 335598821 133437198 /nfs/dbraw/zinc/43/71/98/133437198.db2.gz SBIDHNQLEWDWIL-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN C=CCN(C)C(=O)c1cccc(N)n1 335607848 133437234 /nfs/dbraw/zinc/43/72/34/133437234.db2.gz SPLCQJQSXSJRRY-UHFFFAOYSA-N 0 0 191.234 0.922 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)C[C@@H](C)O1 335680831 133437255 /nfs/dbraw/zinc/43/72/55/133437255.db2.gz RTVPGUOUECPIOP-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN CN(C)C(=O)NCC1(CC#N)CC1 335705048 133437378 /nfs/dbraw/zinc/43/73/78/133437378.db2.gz TZLROUWAMBXBQS-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CCCCO1 335674762 133437413 /nfs/dbraw/zinc/43/74/13/133437413.db2.gz OTIAWBZADCNVHP-JTQLQIEISA-N 0 0 199.250 0.868 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CCOCC1 335757367 133437824 /nfs/dbraw/zinc/43/78/24/133437824.db2.gz KIVUUWNSNUFGRO-JTQLQIEISA-N 0 0 199.250 0.172 20 30 ACEDRN Cn1ccnc1CN1CC(C)(C#N)C1 335768138 133437843 /nfs/dbraw/zinc/43/78/43/133437843.db2.gz NDMTWIIHIBVMPJ-UHFFFAOYSA-N 0 0 190.250 0.766 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1CN(C(C)=O)C1 335874845 133437874 /nfs/dbraw/zinc/43/78/74/133437874.db2.gz VPTATSQCPXKMOI-SSDOTTSWSA-N 0 0 196.250 0.155 20 30 ACEDRN C=CCN(C)C(=O)C1(O)CCOCC1 335878877 133438053 /nfs/dbraw/zinc/43/80/53/133438053.db2.gz CYDVFBRMRVOEGY-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCCC(=O)N1 335922527 133438086 /nfs/dbraw/zinc/43/80/86/133438086.db2.gz TZJVCNZWEVSNHJ-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)N1CCC(OC)CC1 335929569 133438107 /nfs/dbraw/zinc/43/81/07/133438107.db2.gz WTGQKNPOFBENPK-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN CC(C)n1cc(C(=O)NCC#N)cn1 336044514 133438148 /nfs/dbraw/zinc/43/81/48/133438148.db2.gz VVSQAAGOOBIHMV-UHFFFAOYSA-N 0 0 192.222 0.717 20 30 ACEDRN CC1(C#N)CN(C(=O)c2ccon2)C1 336085303 133438178 /nfs/dbraw/zinc/43/81/78/133438178.db2.gz LXVFCAGDSWNPKC-UHFFFAOYSA-N 0 0 191.190 0.660 20 30 ACEDRN C=C(C)CN1CCN(C(=O)NC)CC1 336052912 133438180 /nfs/dbraw/zinc/43/81/80/133438180.db2.gz IJXMRQSNNPVPJS-UHFFFAOYSA-N 0 0 197.282 0.520 20 30 ACEDRN CC#CCN1CCn2cnnc2[C@H]1C 336087272 133438191 /nfs/dbraw/zinc/43/81/91/133438191.db2.gz NUEWVTYJJCOGMR-SECBINFHSA-N 0 0 190.250 0.678 20 30 ACEDRN CC1(C#N)CN(C(=O)c2cn[nH]c2)C1 336085210 133438274 /nfs/dbraw/zinc/43/82/74/133438274.db2.gz JLOQHZZXGFDCNB-UHFFFAOYSA-N 0 0 190.206 0.395 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C1(O)CCC1 336074776 133438329 /nfs/dbraw/zinc/43/83/29/133438329.db2.gz VMCYCDCMSPGANC-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN COC(=O)[C@H]1C[C@@H](C)CCN1CC#N 336078050 133438370 /nfs/dbraw/zinc/43/83/70/133438370.db2.gz XCEKFOKCGLWSOU-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@]1(CO)CCC[C@@H]1NC(=O)CC#N 336068085 133438389 /nfs/dbraw/zinc/43/83/89/133438389.db2.gz OKWUBZNELJXVCH-WCBMZHEXSA-N 0 0 196.250 0.567 20 30 ACEDRN CC#CCN1CCn2cnnc2[C@@H]1C 336087273 133438423 /nfs/dbraw/zinc/43/84/23/133438423.db2.gz NUEWVTYJJCOGMR-VIFPVBQESA-N 0 0 190.250 0.678 20 30 ACEDRN C=CCN(C)C(=O)c1cn(C)nc1C 336091227 133438454 /nfs/dbraw/zinc/43/84/54/133438454.db2.gz XDJZWTXKOSWEGK-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN N#CCN1C[C@H](O)Cc2ccccc21 336149998 133438566 /nfs/dbraw/zinc/43/85/66/133438566.db2.gz SRILABPBESHMQM-SNVBAGLBSA-N 0 0 188.230 0.934 20 30 ACEDRN CC1(C)CCCN(C(=O)CO)[C@H]1C#N 336149493 133438653 /nfs/dbraw/zinc/43/86/53/133438653.db2.gz CWZRBSULIAGDOM-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC1(C)CCCN(C(=O)CO)[C@@H]1C#N 336149492 133438656 /nfs/dbraw/zinc/43/86/56/133438656.db2.gz CWZRBSULIAGDOM-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN COC1CN(C(=O)[C@]2(C#N)C[C@H]2C)C1 336247639 133438683 /nfs/dbraw/zinc/43/86/83/133438683.db2.gz NRNPUFOTLOYCEL-XCBNKYQSSA-N 0 0 194.234 0.393 20 30 ACEDRN CC[C@@H]1CC[C@H](C(=O)N(C)CC#N)O1 336227205 133438803 /nfs/dbraw/zinc/43/88/03/133438803.db2.gz JKWUJAFIPGTMQL-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@@H]1CC[C@@H](C(=O)N(C)CC#N)O1 336227202 133438823 /nfs/dbraw/zinc/43/88/23/133438823.db2.gz JKWUJAFIPGTMQL-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@H]1CC[C@H](C(=O)N(C)CC#N)O1 336227203 133438862 /nfs/dbraw/zinc/43/88/62/133438862.db2.gz JKWUJAFIPGTMQL-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1COCCO1 336245023 133438971 /nfs/dbraw/zinc/43/89/71/133438971.db2.gz MWWKZHAJYTZYQE-MRVPVSSYSA-N 0 0 185.223 0.046 20 30 ACEDRN N#CCC(=O)N1CCC[C@H]1CF 336314738 133439284 /nfs/dbraw/zinc/43/92/84/133439284.db2.gz CTRDBUYVBFBMEL-ZETCQYMHSA-N 0 0 170.187 0.861 20 30 ACEDRN C=CCNS(=O)(=O)C1(C)CC1 336257493 133439457 /nfs/dbraw/zinc/43/94/57/133439457.db2.gz VXGFXPBZESFDFX-UHFFFAOYSA-N 0 0 175.253 0.644 20 30 ACEDRN N#CCN1CCC[C@H]1C(=O)NC1CC1 336344199 133439606 /nfs/dbraw/zinc/43/96/06/133439606.db2.gz PVHXISKLEMIPJU-VIFPVBQESA-N 0 0 193.250 0.253 20 30 ACEDRN COCCC(=O)N1CC(C)(C#N)C1 336379460 133439657 /nfs/dbraw/zinc/43/96/57/133439657.db2.gz DKVYINYHKRUTCU-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN Cc1cnn(CC(=O)N[C@@H](C)C#N)c1 336331882 133439705 /nfs/dbraw/zinc/43/97/05/133439705.db2.gz SRLQRUWHOJJARV-QMMMGPOBSA-N 0 0 192.222 0.220 20 30 ACEDRN N#CCN1CC[C@@H]([C@H]2CCOC2)C1 336354191 133439773 /nfs/dbraw/zinc/43/97/73/133439773.db2.gz UEVGAVKYKICVIS-ZJUUUORDSA-N 0 0 180.251 0.868 20 30 ACEDRN CN(CC#N)CC1(O)CCC1 336377569 133439805 /nfs/dbraw/zinc/43/98/05/133439805.db2.gz YBEHNHVVWCRXJT-UHFFFAOYSA-N 0 0 154.213 0.357 20 30 ACEDRN CC#CCn1c(C)nn(C(C)C)c1=O 336371108 133439902 /nfs/dbraw/zinc/43/99/02/133439902.db2.gz PKHMMTOHMZYJLD-UHFFFAOYSA-N 0 0 193.250 0.957 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@]1(C)CCOC1 336357450 133439903 /nfs/dbraw/zinc/43/99/03/133439903.db2.gz SKYOBIPQQFWMBA-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC#CCNC(=O)Nc1cnn(C)c1 336345074 133439948 /nfs/dbraw/zinc/43/99/48/133439948.db2.gz HJLUSTICQIQVBK-UHFFFAOYSA-N 0 0 192.222 0.565 20 30 ACEDRN CN(CC#N)C[C@@H]1CCC[C@H]1O 336334595 133439949 /nfs/dbraw/zinc/43/99/49/133439949.db2.gz JFEBWHIAKDZMEV-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN CC(C)(C#N)CNC(=O)C1(O)CCC1 336412196 133440100 /nfs/dbraw/zinc/44/01/00/133440100.db2.gz VFQGBFPMAXGZBE-UHFFFAOYSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CCCC1=O 336411893 133440110 /nfs/dbraw/zinc/44/01/10/133440110.db2.gz RVPRQALAVIALMT-HTQZYQBOSA-N 0 0 194.234 0.631 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCCC(=O)N1 336452594 133440268 /nfs/dbraw/zinc/44/02/68/133440268.db2.gz FLQKFVRGVCLLBM-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCN(C)C(=O)NC1CCOCC1 336546384 133440520 /nfs/dbraw/zinc/44/05/20/133440520.db2.gz ASOINSMYZAVAIF-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCNC(=O)[C@H]1C[C@@]12CCOC2 336524448 133440521 /nfs/dbraw/zinc/44/05/21/133440521.db2.gz QJAIJBCPOHUZBD-MWLCHTKSSA-N 0 0 193.246 0.553 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C1(C)COC1 336520360 133440599 /nfs/dbraw/zinc/44/05/99/133440599.db2.gz XCQIVWLLFJOURS-MRVPVSSYSA-N 0 0 196.250 0.641 20 30 ACEDRN N#CCN1CCS[C@H]2COCC[C@H]21 336553060 133440916 /nfs/dbraw/zinc/44/09/16/133440916.db2.gz WWCVDHHAZUMUQZ-BDAKNGLRSA-N 0 0 198.291 0.716 20 30 ACEDRN C=CCCC(=O)N1CCO[C@H](C#N)C1 336618980 133441086 /nfs/dbraw/zinc/44/10/86/133441086.db2.gz ZQPUTQDVTCNQFR-SECBINFHSA-N 0 0 194.234 0.704 20 30 ACEDRN N#CCNC(=O)[C@H](O)C1CCCCC1 336585210 133441092 /nfs/dbraw/zinc/44/10/92/133441092.db2.gz NAIZLBKMIRRDPB-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN CC#CCN1C(=O)C[C@H](C)C1=O 336555755 133441120 /nfs/dbraw/zinc/44/11/20/133441120.db2.gz NFBXLDANCZPDIU-ZETCQYMHSA-N 0 0 165.192 0.405 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CC[C@@H](O)C1 336562890 133441211 /nfs/dbraw/zinc/44/12/11/133441211.db2.gz FMOLPBDIILCLKU-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN CC#CCNC(=O)C1(O)CCCCC1 336587089 133441347 /nfs/dbraw/zinc/44/13/47/133441347.db2.gz CGCJPZVNDQGOSN-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)C1CC(=O)C1 336627437 133441377 /nfs/dbraw/zinc/44/13/77/133441377.db2.gz RRWIQRVIIMVQKV-SSDOTTSWSA-N 0 0 194.234 0.726 20 30 ACEDRN C[C@H]1CC(=O)C=CO1 33835643 136408121 /nfs/dbraw/zinc/40/81/21/136408121.db2.gz QQOGPTKWBZTBHM-YFKPBYRVSA-N 0 0 112.128 0.878 20 30 ACEDRN N#CCN1CCO[C@H]2CCC[C@@H]21 42292964 136408597 /nfs/dbraw/zinc/40/85/97/136408597.db2.gz QYDOZXQKCCSRHI-IUCAKERBSA-N 0 0 166.224 0.763 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@@H]1CCOC1 70650756 136409086 /nfs/dbraw/zinc/40/90/86/136409086.db2.gz FFBBBAJRGVWLEG-BDAKNGLRSA-N 0 0 196.250 0.687 20 30 ACEDRN Cc1n[nH]cc1C(=O)NC[C@@H](C)C#N 70650881 136409112 /nfs/dbraw/zinc/40/91/12/136409112.db2.gz IUPFSLNPTQIHEI-LURJTMIESA-N 0 0 192.222 0.608 20 30 ACEDRN C=CCNC(=O)c1cnc(C)[nH]1 82268114 136410307 /nfs/dbraw/zinc/41/03/07/136410307.db2.gz HQVIQOPWOOFRIZ-UHFFFAOYSA-N 0 0 165.196 0.634 20 30 ACEDRN C=CCNC(=O)c1cncnc1 82267270 136410491 /nfs/dbraw/zinc/41/04/91/136410491.db2.gz QTWOHMYVDZEUMP-UHFFFAOYSA-N 0 0 163.180 0.392 20 30 ACEDRN Cc1n[nH]cc1C(=O)N[C@H](C)CC#N 82367194 136410620 /nfs/dbraw/zinc/41/06/20/136410620.db2.gz WHJHHOBIYYSJEM-ZCFIWIBFSA-N 0 0 192.222 0.750 20 30 ACEDRN C=CCCC(=O)N1CCNC(=O)[C@@H]1C 82432495 136410627 /nfs/dbraw/zinc/41/06/27/136410627.db2.gz DYWAMJLOIALSKK-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN CC[C@@H]1C(=O)NCCN1CCC#N 82476661 136410731 /nfs/dbraw/zinc/41/07/31/136410731.db2.gz GREIEAYECJXPHU-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CC[C@H](C)C(=O)N1CCO[C@H](C#N)C1 82473513 136410748 /nfs/dbraw/zinc/41/07/48/136410748.db2.gz KUAUJFOVWVWMMG-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN N#C[C@@H]1CN(C(=O)CC2CC2)CCO1 82473510 136410762 /nfs/dbraw/zinc/41/07/62/136410762.db2.gz WEJJPBODSBRJML-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN CC(C)CN1CCO[C@H](C#N)C1 82474108 136410784 /nfs/dbraw/zinc/41/07/84/136410784.db2.gz DLUMMLACRHRMCK-SECBINFHSA-N 0 0 168.240 0.867 20 30 ACEDRN CC[C@@H](C)C(=O)N1CCO[C@@H](C#N)C1 82473514 136410794 /nfs/dbraw/zinc/41/07/94/136410794.db2.gz KUAUJFOVWVWMMG-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C(C)CN1CCO[C@H](C#N)C1 82474114 136410805 /nfs/dbraw/zinc/41/08/05/136410805.db2.gz QKPCZLRUMZXGCT-SECBINFHSA-N 0 0 166.224 0.787 20 30 ACEDRN C[C@H](C#N)S(=O)(=O)N1CCCC1 83917764 136411106 /nfs/dbraw/zinc/41/11/06/136411106.db2.gz BCBIVWUVZGGAIG-SSDOTTSWSA-N 0 0 188.252 0.324 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CCOCC1 85963167 136411420 /nfs/dbraw/zinc/41/14/20/136411420.db2.gz VOBMPOQSIYCAHE-MRVPVSSYSA-N 0 0 197.238 0.188 20 30 ACEDRN N#C[C@H]1CN(CC2CC2)CCO1 86655494 136411434 /nfs/dbraw/zinc/41/14/34/136411434.db2.gz GISGETYYKZEXOF-VIFPVBQESA-N 0 0 166.224 0.621 20 30 ACEDRN N#C[C@@H]1CN(CC2CC2)CCO1 86655493 136411447 /nfs/dbraw/zinc/41/14/47/136411447.db2.gz GISGETYYKZEXOF-SECBINFHSA-N 0 0 166.224 0.621 20 30 ACEDRN CC#CCn1nc2ccccn2c1=O 125957312 136413635 /nfs/dbraw/zinc/41/36/35/136413635.db2.gz PNSOKMOPQNCENQ-UHFFFAOYSA-N 0 0 187.202 0.519 20 30 ACEDRN C=CCN(C)C(=O)N1CCOCC1 127612136 136413650 /nfs/dbraw/zinc/41/36/50/136413650.db2.gz YAAFLXUNUWMJPH-UHFFFAOYSA-N 0 0 184.239 0.556 20 30 ACEDRN CC#CCn1cnccc1=O 129516588 136413885 /nfs/dbraw/zinc/41/38/85/136413885.db2.gz JUDUQDXVSTXAMR-UHFFFAOYSA-N 0 0 148.165 0.267 20 30 ACEDRN CC1CC(NC(=O)CC#N)C1 159728715 136415209 /nfs/dbraw/zinc/41/52/09/136415209.db2.gz ZZHZPANPDXHHLA-UHFFFAOYSA-N 0 0 152.197 0.815 20 30 ACEDRN CN(CC1(O)CCCC1)C(=O)CC#N 158894828 136415217 /nfs/dbraw/zinc/41/52/17/136415217.db2.gz GASSWAKMKXYXPY-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C=CCNC(=O)[C@H]1CO[C@H](C)C1 162171594 136415727 /nfs/dbraw/zinc/41/57/27/136415727.db2.gz UONJUGXMGARBMJ-HTQZYQBOSA-N 0 0 169.224 0.714 20 30 ACEDRN CC#CCNc1nccn(C)c1=O 162501180 136415734 /nfs/dbraw/zinc/41/57/34/136415734.db2.gz OGKVVRCALLJNAO-UHFFFAOYSA-N 0 0 177.207 0.216 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)N(C)CC#N)CO1 162080912 136415740 /nfs/dbraw/zinc/41/57/40/136415740.db2.gz ITHQDEFUEFTFQR-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)N(C)CCC#N)CO1 162078843 136415753 /nfs/dbraw/zinc/41/57/53/136415753.db2.gz VRWIVWUETUBZNP-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)N(C)CCC#N)CO1 162078663 136415758 /nfs/dbraw/zinc/41/57/58/136415758.db2.gz VRWIVWUETUBZNP-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC#CCNc1ncccn1 162497851 136415764 /nfs/dbraw/zinc/41/57/64/136415764.db2.gz OPESMIFUKCMTGX-UHFFFAOYSA-N 0 0 147.181 0.912 20 30 ACEDRN CC#CCNC(=O)c1ccncc1F 162992722 136415773 /nfs/dbraw/zinc/41/57/73/136415773.db2.gz HBSPDTOREFBTFW-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN C[C@H]1C[C@H](C(=O)N(C)CC#N)CO1 162081055 136415784 /nfs/dbraw/zinc/41/57/84/136415784.db2.gz ITHQDEFUEFTFQR-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cn(C)cn1 230162068 136417604 /nfs/dbraw/zinc/41/76/04/136417604.db2.gz FOVUGODETBNZNU-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@H]1OCC[C@]1(C)NCC#N 235637876 136417898 /nfs/dbraw/zinc/41/78/98/136417898.db2.gz ZDFBEJXMCMGWCP-SFYZADRCSA-N 0 0 154.213 0.667 20 30 ACEDRN CO[C@H]1C[C@@H](NCC#N)C1(C)C 234774350 136417969 /nfs/dbraw/zinc/41/79/69/136417969.db2.gz XNBJTMOPKBNPHK-SFYZADRCSA-N 0 0 168.240 0.913 20 30 ACEDRN N#CCN[C@H]1CCO[C@@H]1C1CC1 236210839 136418041 /nfs/dbraw/zinc/41/80/41/136418041.db2.gz CMZORQVSLISQQP-DTWKUNHWSA-N 0 0 166.224 0.667 20 30 ACEDRN C[C@@H]1OCC[C@@]1(C)NCC#N 235436490 136418059 /nfs/dbraw/zinc/41/80/59/136418059.db2.gz ZDFBEJXMCMGWCP-JGVFFNPUSA-N 0 0 154.213 0.667 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cncn1C 235073500 136418115 /nfs/dbraw/zinc/41/81/15/136418115.db2.gz HXRVICAVJGAVEO-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cncn1C 235429149 136418180 /nfs/dbraw/zinc/41/81/80/136418180.db2.gz HXRVICAVJGAVEO-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@H]1CN(CC#N)C[C@H](C)S1=O 306159216 136419590 /nfs/dbraw/zinc/41/95/90/136419590.db2.gz LDYCIDIPTCOJAA-YUMQZZPRSA-N 0 0 186.280 0.351 20 30 ACEDRN CCCC(=O)N1CCOC[C@@H]1C#N 306169888 136419817 /nfs/dbraw/zinc/41/98/17/136419817.db2.gz XAGTYYWIULNLNE-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CC#CCNC(=O)c1cnn(C)c1 306291681 136420278 /nfs/dbraw/zinc/42/02/78/136420278.db2.gz TURQUTUIECFZTC-UHFFFAOYSA-N 0 0 177.207 0.173 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cnc[nH]1 306343272 136420420 /nfs/dbraw/zinc/42/04/20/136420420.db2.gz HYFMEGWVNPOALD-LURJTMIESA-N 0 0 178.195 0.299 20 30 ACEDRN Cc1nn(C)cc1CN(C)CC#N 306338897 136420438 /nfs/dbraw/zinc/42/04/38/136420438.db2.gz IZABAXXVEZOZKD-UHFFFAOYSA-N 0 0 178.239 0.684 20 30 ACEDRN C=CCNC(=O)c1ccnnc1C 306342959 136420515 /nfs/dbraw/zinc/42/05/15/136420515.db2.gz MTPMUWXCYIZURT-UHFFFAOYSA-N 0 0 177.207 0.701 20 30 ACEDRN N#CCNC1(C(N)=O)CCCCC1 306350811 136420530 /nfs/dbraw/zinc/42/05/30/136420530.db2.gz WMCNQWVQCXSPJJ-UHFFFAOYSA-N 0 0 181.239 0.288 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@]1(C)CCOC1 306496209 136420815 /nfs/dbraw/zinc/42/08/15/136420815.db2.gz DAPWOWIFCJZTHT-CBAPKCEASA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCNC(=O)c1nnc(C)s1 306494055 136420828 /nfs/dbraw/zinc/42/08/28/136420828.db2.gz WHVZGBDWGVNRBV-UHFFFAOYSA-N 0 0 183.236 0.762 20 30 ACEDRN CC#CCCn1ncccc1=O 306512806 136421071 /nfs/dbraw/zinc/42/10/71/136421071.db2.gz QQYCXLXWCWCROZ-UHFFFAOYSA-N 0 0 162.192 0.657 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CCC1=O 306519975 136421116 /nfs/dbraw/zinc/42/11/16/136421116.db2.gz JSWYNGNFFWUGRQ-SSDOTTSWSA-N 0 0 180.207 0.338 20 30 ACEDRN Cc1nn(C(C)C)c(=O)n1CC#N 306536436 136421144 /nfs/dbraw/zinc/42/11/44/136421144.db2.gz KSLJTZRFBBMXIF-UHFFFAOYSA-N 0 0 180.211 0.458 20 30 ACEDRN CC#CCCNC(=O)N1CCC1 306538643 136421198 /nfs/dbraw/zinc/42/11/98/136421198.db2.gz PIFLLYVVFMZGJS-UHFFFAOYSA-N 0 0 166.224 0.815 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCSC1 306918498 136421435 /nfs/dbraw/zinc/42/14/35/136421435.db2.gz CCSWXMONWWCYER-QMMMGPOBSA-N 0 0 183.276 0.879 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCSC1 306918489 136421467 /nfs/dbraw/zinc/42/14/67/136421467.db2.gz CCSWXMONWWCYER-MRVPVSSYSA-N 0 0 183.276 0.879 20 30 ACEDRN CC(=O)N[C@@]1(C#N)CC1(C)C 307080348 136421681 /nfs/dbraw/zinc/42/16/81/136421681.db2.gz INFAJKCFOOEARE-MRVPVSSYSA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@H](C#N)NC(=O)C1(O)CCCC1 307131369 136422002 /nfs/dbraw/zinc/42/20/02/136422002.db2.gz AAAXFDYDBSFOKX-SSDOTTSWSA-N 0 0 182.223 0.320 20 30 ACEDRN CC#CCOc1nc(C)no1 307100082 136422047 /nfs/dbraw/zinc/42/20/47/136422047.db2.gz SSMTZBRCWHQGMF-UHFFFAOYSA-N 0 0 152.153 0.780 20 30 ACEDRN C[C@@H]1CCN(C(=O)NCCC#N)C1 307190844 136422504 /nfs/dbraw/zinc/42/25/04/136422504.db2.gz ACFWVEKDWGMPBE-MRVPVSSYSA-N 0 0 181.239 0.951 20 30 ACEDRN CC#CCn1ccnc1S(C)(=O)=O 307213558 136422827 /nfs/dbraw/zinc/42/28/27/136422827.db2.gz YCTOUDSEWITWCG-UHFFFAOYSA-N 0 0 198.247 0.310 20 30 ACEDRN C=C(C)Cn1cncc(C#N)c1=O 307224126 136422848 /nfs/dbraw/zinc/42/28/48/136422848.db2.gz SEWKRWRBKSZGCK-UHFFFAOYSA-N 0 0 175.191 0.691 20 30 ACEDRN CSC1(C(=O)NCC#N)CC1 307217768 136422944 /nfs/dbraw/zinc/42/29/44/136422944.db2.gz MZSCMVFRVPCEQL-UHFFFAOYSA-N 0 0 170.237 0.522 20 30 ACEDRN Cc1nn(CC2(C#N)CC2)c(=O)s1 307319510 136423299 /nfs/dbraw/zinc/42/32/99/136423299.db2.gz NUMWYSYQDKAPGQ-UHFFFAOYSA-N 0 0 195.247 0.917 20 30 ACEDRN N#CCC(=O)N[C@@H]1CC[C@H](F)C1 307698214 136423656 /nfs/dbraw/zinc/42/36/56/136423656.db2.gz HUEZGEYEZMMECP-NKWVEPMBSA-N 0 0 170.187 0.907 20 30 ACEDRN N#CCC(=O)N[C@H]1CC[C@@H](F)C1 307698216 136423748 /nfs/dbraw/zinc/42/37/48/136423748.db2.gz HUEZGEYEZMMECP-RQJHMYQMSA-N 0 0 170.187 0.907 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccc[nH]1 307695321 136423759 /nfs/dbraw/zinc/42/37/59/136423759.db2.gz JFAIZFJCOAQCQJ-SSDOTTSWSA-N 0 0 177.207 0.904 20 30 ACEDRN C[C@@]1(CO)CCC[C@@H]1NCC#N 307712413 136424083 /nfs/dbraw/zinc/42/40/83/136424083.db2.gz WWYZWMNYVVZIGV-IUCAKERBSA-N 0 0 168.240 0.651 20 30 ACEDRN N#CCNC(=O)C[C@@H]1C=CCC1 307757452 136424561 /nfs/dbraw/zinc/42/45/61/136424561.db2.gz LGDARBULOKYQCB-MRVPVSSYSA-N 0 0 164.208 0.982 20 30 ACEDRN C[C@]1(F)CCN(C(=O)CC#N)C1 307756850 136424572 /nfs/dbraw/zinc/42/45/72/136424572.db2.gz JDBBIDFXLKCEOH-QMMMGPOBSA-N 0 0 170.187 0.861 20 30 ACEDRN N#CCNC(=O)C[C@H]1C=CCC1 307757453 136424675 /nfs/dbraw/zinc/42/46/75/136424675.db2.gz LGDARBULOKYQCB-QMMMGPOBSA-N 0 0 164.208 0.982 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCOC1 307757592 136424697 /nfs/dbraw/zinc/42/46/97/136424697.db2.gz LWACXGQLBUXBFV-MRVPVSSYSA-N 0 0 167.208 0.162 20 30 ACEDRN C[C@H](O)C(=O)N(CC#N)C1CCCC1 334189713 136425059 /nfs/dbraw/zinc/42/50/59/136425059.db2.gz IZACBQDYBPXISP-QMMMGPOBSA-N 0 0 196.250 0.662 20 30 ACEDRN Cn1ncn(CCC(C)(C)C#N)c1=O 334209641 136425180 /nfs/dbraw/zinc/42/51/80/136425180.db2.gz KPMYQWOUFXBWSI-UHFFFAOYSA-N 0 0 194.238 0.522 20 30 ACEDRN C[C@H]1CCCN(C(=O)CC#N)[C@H]1CO 334217962 136425184 /nfs/dbraw/zinc/42/51/84/136425184.db2.gz XMMBLSJLIVQRAV-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN CO[C@@H]1CCC[C@H](C(=O)NCC#N)C1 334469184 136425420 /nfs/dbraw/zinc/42/54/20/136425420.db2.gz ZBBJYFWCBZEAJV-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)n1nccc1C(=O)NCC#N 334482470 136425482 /nfs/dbraw/zinc/42/54/82/136425482.db2.gz WWPXXIFFRRFCBV-UHFFFAOYSA-N 0 0 192.222 0.717 20 30 ACEDRN CC#CCN(C)C(=O)C1(C)COC1 334469181 136425614 /nfs/dbraw/zinc/42/56/14/136425614.db2.gz ZAWQXEVJFZUQNX-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN COC(=O)[C@]1(C)CN(CC#N)C[C@H]1C 334492440 136425647 /nfs/dbraw/zinc/42/56/47/136425647.db2.gz ONUIUMBXRUDOEQ-PSASIEDQSA-N 0 0 196.250 0.641 20 30 ACEDRN N#CCCCC(=O)N1CCC[C@H](O)C1 334515724 136425737 /nfs/dbraw/zinc/42/57/37/136425737.db2.gz AQKYISYAVWOLRB-VIFPVBQESA-N 0 0 196.250 0.664 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CCOC[C@@H]1C 334500879 136425885 /nfs/dbraw/zinc/42/58/85/136425885.db2.gz XLOWBCFXRNKJCG-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN N#CCCCC(=O)N1CCC[C@@H](O)C1 334515722 136425906 /nfs/dbraw/zinc/42/59/06/136425906.db2.gz AQKYISYAVWOLRB-SECBINFHSA-N 0 0 196.250 0.664 20 30 ACEDRN C=CCn1nc(C)c(C)c(CO)c1=O 334719118 136426236 /nfs/dbraw/zinc/42/62/36/136426236.db2.gz IURKWOHXQVOKFV-UHFFFAOYSA-N 0 0 194.234 0.538 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CCC(=O)C1 335517322 136427873 /nfs/dbraw/zinc/42/78/73/136427873.db2.gz XAGRNKQMAGLEQD-MRVPVSSYSA-N 0 0 194.234 0.728 20 30 ACEDRN N#CCC(=O)NC1(CF)CCC1 335540299 136428095 /nfs/dbraw/zinc/42/80/95/136428095.db2.gz CADSCNSZHYBADS-UHFFFAOYSA-N 0 0 170.187 0.908 20 30 ACEDRN CN(CC#N)C(=O)[C@]1(C)CCCOC1 335658050 136428690 /nfs/dbraw/zinc/42/86/90/136428690.db2.gz URCZWXPMGQYOSA-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN CN(CC#N)C(=O)[C@@]1(C)CCCOC1 335658049 136428697 /nfs/dbraw/zinc/42/86/97/136428697.db2.gz URCZWXPMGQYOSA-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@@H]2CCOC2)C1 335736035 136428940 /nfs/dbraw/zinc/42/89/40/136428940.db2.gz NMINQTWIPHVGGS-MRVPVSSYSA-N 0 0 194.234 0.395 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@]1(C)CCOC1 335735930 136428951 /nfs/dbraw/zinc/42/89/51/136428951.db2.gz NJBYXYJRJDBVGK-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC#CCN1CCOC[C@H]1C#N 335890513 136429116 /nfs/dbraw/zinc/42/91/16/136429116.db2.gz WLQBMTHZHUUBMC-SECBINFHSA-N 0 0 164.208 0.234 20 30 ACEDRN CCC1(O)CCN(CC#N)CC1 335890468 136429130 /nfs/dbraw/zinc/42/91/30/136429130.db2.gz PJYQHQYAMPFGPW-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN CC#CCN(C)C(=O)c1csnn1 335913933 136429189 /nfs/dbraw/zinc/42/91/89/136429189.db2.gz MFTTZRRUZOYXTH-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN CC#CCn1cc([N+](=O)[O-])ccc1=O 336023081 136429885 /nfs/dbraw/zinc/42/98/85/136429885.db2.gz RFPUFZGSXJWCEK-UHFFFAOYSA-N 0 0 192.174 0.780 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CCOC[C@H]1C 336175064 136430148 /nfs/dbraw/zinc/43/01/48/136430148.db2.gz XLOWBCFXRNKJCG-RKDXNWHRSA-N 0 0 198.266 0.991 20 30 ACEDRN Cc1nc(C#N)c(N)nc1Cl 1556877 342947016 /nfs/dbraw/zinc/94/70/16/342947016.db2.gz NDADGNJBYZIATE-UHFFFAOYSA-N 0 0 168.587 0.892 20 30 in-vitro ACEDRN CCCCC(=O)NCC#N 6593905 343015548 /nfs/dbraw/zinc/01/55/48/343015548.db2.gz IMUQAFLDQJBILI-UHFFFAOYSA-N 0 0 140.186 0.816 20 30 ACEDRN CC(C)(C)c1cc(C(=O)NO)[nH]n1 6620454 343015551 /nfs/dbraw/zinc/01/55/51/343015551.db2.gz CQUXDZZBELYWEO-UHFFFAOYSA-N 0 0 183.211 0.826 20 30 ACEDRN CN(CC#N)[C@H]1CCCC[C@@H]1O 17176305 343046469 /nfs/dbraw/zinc/04/64/69/343046469.db2.gz CZBCGGZQZJHMDJ-IUCAKERBSA-N 0 0 168.240 0.745 20 30 ACEDRN CN(CC#N)CC(C)(C)C#N 17670949 343047505 /nfs/dbraw/zinc/04/75/05/343047505.db2.gz QSABLMAUTMDHHY-UHFFFAOYSA-N 0 0 151.213 0.992 20 30 ACEDRN C[C@H](CC#N)ON 14986318 343041059 /nfs/dbraw/zinc/04/10/59/343041059.db2.gz VUIHTBYGRDVRDE-SCSAIBSYSA-N 0 0 100.121 0.179 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CCO1 19519528 343057713 /nfs/dbraw/zinc/05/77/13/343057713.db2.gz BXAGAVHLPUWEKN-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN C[C@H]1CN(CC#N)CCO1 19511213 343057208 /nfs/dbraw/zinc/05/72/08/343057208.db2.gz VRDIQCQIFWXTQT-ZETCQYMHSA-N 0 0 140.186 0.231 20 30 ACEDRN CN(C)S(=O)(=O)CCCCC#N 20180223 343068572 /nfs/dbraw/zinc/06/85/72/343068572.db2.gz XGLYJDAQPWWTMG-UHFFFAOYSA-N 0 0 190.268 0.572 20 30 ACEDRN CCCNC(=O)[C@H](C)N(C)CCC#N 20360934 343071968 /nfs/dbraw/zinc/07/19/68/343071968.db2.gz SVWOZCLQRHKEAL-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN C[C@H](C(=O)NC1CC1)N(C)CCC#N 20360901 343072031 /nfs/dbraw/zinc/07/20/31/343072031.db2.gz ZBJJSDMQYCAQSE-MRVPVSSYSA-N 0 0 195.266 0.499 20 30 ACEDRN N#Cc1cnn2c1CCC2 24406065 343085910 /nfs/dbraw/zinc/08/59/10/343085910.db2.gz QDYANWGYSOPXGV-UHFFFAOYSA-N 0 0 133.154 0.701 20 30 ACEDRN CC1(C)[C@H](C#N)[C@H]1C=O 34119782 343111354 /nfs/dbraw/zinc/11/13/54/343111354.db2.gz AJKIZZGLLRNUAM-PHDIDXHHSA-N 0 0 123.155 0.981 20 30 ACEDRN CC1(C)[C@@H](C#N)[C@H]1C=O 34119780 343111365 /nfs/dbraw/zinc/11/13/65/343111365.db2.gz AJKIZZGLLRNUAM-NTSWFWBYSA-N 0 0 123.155 0.981 20 30 ACEDRN Cc1ccc(C(=O)N(C)CC#N)cn1 34179988 343112744 /nfs/dbraw/zinc/11/27/44/343112744.db2.gz JBLXGMJSJPQAMO-UHFFFAOYSA-N 0 0 189.218 0.986 20 30 ACEDRN Cc1csc(=O)n1CC#N 34670471 343124110 /nfs/dbraw/zinc/12/41/10/343124110.db2.gz IMRPRKNXBVEUBH-UHFFFAOYSA-N 0 0 154.194 0.742 20 30 ACEDRN CC(C)OCC(=O)N(C)CCC#N 34675184 343124420 /nfs/dbraw/zinc/12/44/20/343124420.db2.gz FLZNCILBKHATHE-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN Cc1ccnc(NCCO)c1C#N 34722931 343124456 /nfs/dbraw/zinc/12/44/56/343124456.db2.gz IPQPALHNVBGQFJ-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C[C@H](NCC#N)C1CC1 35733624 343137719 /nfs/dbraw/zinc/13/77/19/343137719.db2.gz UQGJGCMFKBXRSN-LURJTMIESA-N 0 0 124.187 0.898 20 30 ACEDRN C=CCN(C)C(=O)c1cc(C)nn1C 36039990 343140586 /nfs/dbraw/zinc/14/05/86/343140586.db2.gz LZMPCLXKWWGODU-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN C[C@H](C#N)CN(C)CCC#N 36677044 343147635 /nfs/dbraw/zinc/14/76/35/343147635.db2.gz DQXWSSFHGUWXRB-MRVPVSSYSA-N 0 0 151.213 0.992 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)NC1CC1 36782526 343150660 /nfs/dbraw/zinc/15/06/60/343150660.db2.gz YDKRWAFQIJLHEA-MRVPVSSYSA-N 0 0 195.266 0.547 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)NC 37224916 343163099 /nfs/dbraw/zinc/16/30/99/343163099.db2.gz HPTBLOWKLAZCSN-SSDOTTSWSA-N 0 0 169.228 0.014 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)N(C)C 37225483 343163308 /nfs/dbraw/zinc/16/33/08/343163308.db2.gz RQUNPTIBVJZTFO-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCOC(=O)CN[C@H](CC)CC#N 37472660 343170417 /nfs/dbraw/zinc/17/04/17/343170417.db2.gz RNCQBUCNUZJMFV-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CN(CCO)c1ncccc1C#N 37854484 343178967 /nfs/dbraw/zinc/17/89/67/343178967.db2.gz NYOBVYJDNDLQBY-UHFFFAOYSA-N 0 0 177.207 0.382 20 30 ACEDRN CC(C)NC(=O)CN[C@@H](C)CC#N 37871485 343179463 /nfs/dbraw/zinc/17/94/63/343179463.db2.gz NNQMINZZHVZTKT-QMMMGPOBSA-N 0 0 183.255 0.403 20 30 ACEDRN CCNC(=O)CN[C@H](C)CC#N 37871482 343179476 /nfs/dbraw/zinc/17/94/76/343179476.db2.gz YHKLSKBBPAMFNZ-SSDOTTSWSA-N 0 0 169.228 0.014 20 30 ACEDRN C[C@H]1CCCN1C(=O)CC#N 38000090 343182937 /nfs/dbraw/zinc/18/29/37/343182937.db2.gz GMJAEWIQXRITII-ZETCQYMHSA-N 0 0 152.197 0.911 20 30 ACEDRN Cc1c(C#N)cccc1C(N)=O 39065501 343195830 /nfs/dbraw/zinc/19/58/30/343195830.db2.gz ZKXNZRCAFUWFIC-UHFFFAOYSA-N 0 0 160.176 0.966 20 30 ACEDRN Cc1ncc(C(=O)NO)s1 39065311 343195912 /nfs/dbraw/zinc/19/59/12/343195912.db2.gz QIUXLDMKKXQEQW-UHFFFAOYSA-N 0 0 158.182 0.571 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H]1CCCO1 40350616 343216935 /nfs/dbraw/zinc/21/69/35/343216935.db2.gz DTTCLLFGDQPCNB-RQJHMYQMSA-N 0 0 168.196 0.194 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1CC1 40351515 343216938 /nfs/dbraw/zinc/21/69/38/343216938.db2.gz LKCSDNQZMKBONM-SSDOTTSWSA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1C 40350600 343216941 /nfs/dbraw/zinc/21/69/41/343216941.db2.gz UVBCVZWRKUHQMH-DSYKOEDSSA-N 0 0 152.197 0.671 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@@H]1CCCO1 40358412 343217133 /nfs/dbraw/zinc/21/71/33/343217133.db2.gz IPNMQSKOAVMYNT-WCBMZHEXSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@H]1CCCO1 40358414 343217166 /nfs/dbraw/zinc/21/71/66/343217166.db2.gz IPNMQSKOAVMYNT-SCZZXKLOSA-N 0 0 196.250 0.974 20 30 ACEDRN C=CCN(CC=C)CC(=O)NC1CC1 39975173 343214824 /nfs/dbraw/zinc/21/48/24/343214824.db2.gz OAGSPOPJGGCYRY-UHFFFAOYSA-N 0 0 194.278 0.939 20 30 ACEDRN C#CC(=O)Nc1ccc(CCO)cc1 40715287 343221034 /nfs/dbraw/zinc/22/10/34/343221034.db2.gz MCDUFQUMXSCIEA-UHFFFAOYSA-N 0 0 189.214 0.793 20 30 ACEDRN C=C(C)CN1CCOCC1 41363519 343233613 /nfs/dbraw/zinc/23/36/13/343233613.db2.gz PCARUINASZPRGT-UHFFFAOYSA-N 0 0 141.214 0.895 20 30 ACEDRN C=CCNC(=O)CSCC(C)=O 41365719 343234122 /nfs/dbraw/zinc/23/41/22/343234122.db2.gz KXDYELGCBAJAHW-UHFFFAOYSA-N 0 0 187.264 0.611 20 30 ACEDRN C=C(C)CSCC(N)=O 41364361 343234138 /nfs/dbraw/zinc/23/41/38/343234138.db2.gz OMSKQWLJCQMPBS-UHFFFAOYSA-N 0 0 145.227 0.781 20 30 ACEDRN CCCCNC(=O)CN(C)CCC#N 42221921 343238291 /nfs/dbraw/zinc/23/82/91/343238291.db2.gz KGZXBXTVBREEMM-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CCCN(CC#N)CCO 42338716 343240721 /nfs/dbraw/zinc/24/07/21/343240721.db2.gz KTGWWYPCNWWSGF-UHFFFAOYSA-N 0 0 142.202 0.214 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](C)COC 41680579 343236178 /nfs/dbraw/zinc/23/61/78/343236178.db2.gz YRXJZMPBJQDBQN-DTWKUNHWSA-N 0 0 198.266 0.935 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](C)COC 41680577 343236180 /nfs/dbraw/zinc/23/61/80/343236180.db2.gz YRXJZMPBJQDBQN-RKDXNWHRSA-N 0 0 198.266 0.935 20 30 ACEDRN C[C@H](C#N)CN(C)C[C@@H](C)O 42456330 343243452 /nfs/dbraw/zinc/24/34/52/343243452.db2.gz MBZPCUISVGSXAW-HTQZYQBOSA-N 0 0 156.229 0.459 20 30 ACEDRN CC[C@H](O)CN(CC)CCC#N 42451040 343243457 /nfs/dbraw/zinc/24/34/57/343243457.db2.gz PSWBVQHUJAHCEV-VIFPVBQESA-N 0 0 170.256 0.993 20 30 ACEDRN CCCN(CCO)C(=O)CC#N 42453483 343243479 /nfs/dbraw/zinc/24/34/79/343243479.db2.gz LEXPVRXGXXDMAP-UHFFFAOYSA-N 0 0 170.212 0.131 20 30 ACEDRN C[C@H](C#N)CN(C)CCCO 42456320 343243483 /nfs/dbraw/zinc/24/34/83/343243483.db2.gz FQONOTLPGGKZOS-MRVPVSSYSA-N 0 0 156.229 0.460 20 30 ACEDRN COCC(=O)N(C)C[C@@H](C)C#N 42460599 343243941 /nfs/dbraw/zinc/24/39/41/343243941.db2.gz IKTCITMJEWEVKE-ZETCQYMHSA-N 0 0 170.212 0.251 20 30 ACEDRN C[C@H](Cn1cccn1)NCC#N 42540458 343245686 /nfs/dbraw/zinc/24/56/86/343245686.db2.gz IYCCPPYSTMTQQC-MRVPVSSYSA-N 0 0 164.212 0.385 20 30 ACEDRN C[C@H](O)CN(CCC#N)C1CC1 42548370 343246152 /nfs/dbraw/zinc/24/61/52/343246152.db2.gz HTUOTWYOGZVAOH-QMMMGPOBSA-N 0 0 168.240 0.745 20 30 ACEDRN CC[C@@H](CC#N)N[C@@H](C)C(=O)N(C)C 42570676 343247577 /nfs/dbraw/zinc/24/75/77/343247577.db2.gz HVOPQSWEVGBCKZ-IUCAKERBSA-N 0 0 197.282 0.745 20 30 ACEDRN COC(=O)[C@H](C)N(C)C[C@H](C)C#N 43628555 343257514 /nfs/dbraw/zinc/25/75/14/343257514.db2.gz IURDOFXHSVJVND-SFYZADRCSA-N 0 0 184.239 0.639 20 30 ACEDRN CC[C@H](C#N)Sc1nnc(N)n1C 43542963 343255044 /nfs/dbraw/zinc/25/50/44/343255044.db2.gz MXUSJHKTJIHQEF-RXMQYKEDSA-N 0 0 197.267 0.792 20 30 ACEDRN CCCNC(=O)CN(CC#N)CCC 44348937 343263579 /nfs/dbraw/zinc/26/35/79/343263579.db2.gz LKJOLGOAVITESG-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN COC(=O)CCNC(=O)C(C)(C)C#N 44318160 343263603 /nfs/dbraw/zinc/26/36/03/343263603.db2.gz UJXWIXYHCWWLTR-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN CCN(CC#N)C[C@@H]1CCOC1 44348763 343263604 /nfs/dbraw/zinc/26/36/04/343263604.db2.gz WCUGJSWJDYHTIS-VIFPVBQESA-N 0 0 168.240 0.868 20 30 ACEDRN CN(CC#N)C[C@H]1CCCO1 44348877 343263630 /nfs/dbraw/zinc/26/36/30/343263630.db2.gz XFDHYOHWTFDFAI-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN Cc1cc(C(=O)N(C)CCC#N)on1 44293606 343263637 /nfs/dbraw/zinc/26/36/37/343263637.db2.gz WVDHWGUWMMFLJO-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN COC[C@@H](C)NC(=O)C(C)(C)C#N 44318086 343263644 /nfs/dbraw/zinc/26/36/44/343263644.db2.gz KUPOHYZTQATJKG-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CC1(C(N)=O)CCCC1 44296784 343263647 /nfs/dbraw/zinc/26/36/47/343263647.db2.gz ONDMAZKFWXHIQF-UHFFFAOYSA-N 0 0 138.170 0.556 20 30 ACEDRN CN(CC#N)CC(=O)N1CCCC1 44296997 343263655 /nfs/dbraw/zinc/26/36/55/343263655.db2.gz ULBOKTYAHDRKDI-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN CN(CCC#N)C(=O)C(C)(C)C#N 44351235 343263986 /nfs/dbraw/zinc/26/39/86/343263986.db2.gz UVBQDHKKEBRFIY-UHFFFAOYSA-N 0 0 179.223 0.908 20 30 ACEDRN COCCN(C)C(=O)C(C)(C)C#N 44352449 343263994 /nfs/dbraw/zinc/26/39/94/343263994.db2.gz PAJCUYUTOGCLPN-UHFFFAOYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCCN(CCO)C(=O)C(C)(C)C#N 44351891 343263997 /nfs/dbraw/zinc/26/39/97/343263997.db2.gz KOVCPPAVSUKDTG-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN CCN(CCO)C(=O)C(C)(C)C#N 44351880 343264000 /nfs/dbraw/zinc/26/40/00/343264000.db2.gz YYBWHNCMHMUOFP-UHFFFAOYSA-N 0 0 184.239 0.377 20 30 ACEDRN CCOCCNC(=O)C(C)(C)C#N 44362709 343264011 /nfs/dbraw/zinc/26/40/11/343264011.db2.gz LJHGPEOUFIZRFR-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@H]1COCCN1C(=O)C(C)(C)C#N 44351934 343264039 /nfs/dbraw/zinc/26/40/39/343264039.db2.gz YBHBHBWZKYFPRQ-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCCN(CC(=O)OC)C(=O)CC#N 44415605 343265345 /nfs/dbraw/zinc/26/53/45/343265345.db2.gz ODNYDWNPFJGUJL-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN CCN(CCC#N)CCOCCO 44413357 343265352 /nfs/dbraw/zinc/26/53/52/343265352.db2.gz CGZCUQGVSDPWDT-UHFFFAOYSA-N 0 0 186.255 0.231 20 30 ACEDRN CCN(CCC#N)C(=O)CC#N 44413373 343265359 /nfs/dbraw/zinc/26/53/59/343265359.db2.gz RWOJXONBMSKILG-UHFFFAOYSA-N 0 0 165.196 0.662 20 30 ACEDRN CC[C@H](O)CN(C)C[C@@H](C)C#N 44413492 343265362 /nfs/dbraw/zinc/26/53/62/343265362.db2.gz DHDOQGNAYKUUQU-IUCAKERBSA-N 0 0 170.256 0.849 20 30 ACEDRN CC(=O)N(C)C[C@@H](C)C#N 44413587 343265372 /nfs/dbraw/zinc/26/53/72/343265372.db2.gz IKQPNKAUIPZVQV-LURJTMIESA-N 0 0 140.186 0.624 20 30 ACEDRN CC(=O)N(C)C[C@H](C)C#N 44413585 343265399 /nfs/dbraw/zinc/26/53/99/343265399.db2.gz IKQPNKAUIPZVQV-ZCFIWIBFSA-N 0 0 140.186 0.624 20 30 ACEDRN C#CCNC(=O)c1ccon1 44413132 343265410 /nfs/dbraw/zinc/26/54/10/343265410.db2.gz VEOKZPJQTMNMPO-UHFFFAOYSA-N 0 0 150.137 0.038 20 30 ACEDRN C[C@H](C#N)CN(C)CCOCCO 44413500 343265411 /nfs/dbraw/zinc/26/54/11/343265411.db2.gz COBMEZYNSWALNM-SECBINFHSA-N 0 0 186.255 0.087 20 30 ACEDRN CCNc1cncc(C#N)n1 44548135 343267733 /nfs/dbraw/zinc/26/77/33/343267733.db2.gz ISKUGMJWQPEFFM-UHFFFAOYSA-N 0 0 148.169 0.780 20 30 ACEDRN CCCN(CC#N)CCOC 45092552 343271377 /nfs/dbraw/zinc/27/13/77/343271377.db2.gz KRPYELPFGMBTPV-UHFFFAOYSA-N 0 0 156.229 0.868 20 30 ACEDRN CCC(C#N)(CC)C(=O)N(C)CCO 44766040 343268821 /nfs/dbraw/zinc/26/88/21/343268821.db2.gz QZBNCHSPXDMKGQ-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCO[C@@H](C)C1 44808949 343269201 /nfs/dbraw/zinc/26/92/01/343269201.db2.gz BMSHWDPDKQMOIU-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCOC(C)(C)C1 44823451 343269833 /nfs/dbraw/zinc/26/98/33/343269833.db2.gz DILPCCQMTXBHHT-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H](O)C1 44824540 343270168 /nfs/dbraw/zinc/27/01/68/343270168.db2.gz XYNBHVISKFLOAM-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCOCC1(C)C 44824456 343270217 /nfs/dbraw/zinc/27/02/17/343270217.db2.gz GXZKBKIOOFEONK-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCC(=O)OC 44824106 343270220 /nfs/dbraw/zinc/27/02/20/343270220.db2.gz HEOHLSFPBNWQIQ-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN CN(CC#N)CC(=O)N1CCCCC1 45059754 343270755 /nfs/dbraw/zinc/27/07/55/343270755.db2.gz IJKYGRFHZSHIAR-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CCCNC(=O)[C@@H](C)N(C)CC#N 45050009 343270960 /nfs/dbraw/zinc/27/09/60/343270960.db2.gz ITRFHSVMYXKKJI-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCCNC(=O)[C@@H](C)N(CC)CC#N 45060698 343270967 /nfs/dbraw/zinc/27/09/67/343270967.db2.gz VDJBVALDPPZJAG-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CCN(CC#N)CC(=O)NCC1CC1 45061542 343270999 /nfs/dbraw/zinc/27/09/99/343270999.db2.gz WYVDSISUAOEJKB-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CCCN(CC#N)CC(=O)OCC 45092604 343271326 /nfs/dbraw/zinc/27/13/26/343271326.db2.gz LMGJEYYQYNQPET-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@H]1CCCO1 45142496 343271343 /nfs/dbraw/zinc/27/13/43/343271343.db2.gz TZOJNRXEEQJXBX-HTQZYQBOSA-N 0 0 182.223 0.536 20 30 ACEDRN CCC(=O)N(C)[C@H](C)C#N 45142573 343271344 /nfs/dbraw/zinc/27/13/44/343271344.db2.gz TZSVSLGHSNDDJB-ZCFIWIBFSA-N 0 0 140.186 0.767 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@@H]1CCCO1 45142492 343271348 /nfs/dbraw/zinc/27/13/48/343271348.db2.gz TZOJNRXEEQJXBX-SFYZADRCSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@H]1CCOC1 45142936 343271351 /nfs/dbraw/zinc/27/13/51/343271351.db2.gz FKSZIZGNOIBURG-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@H](CC#N)N[C@H](C)C(=O)OC 49360069 343275403 /nfs/dbraw/zinc/27/54/03/343275403.db2.gz AGXXRUHGHIPQJM-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CCOC(=O)[C@H](C)N[C@@H](C)CC#N 49373481 343275757 /nfs/dbraw/zinc/27/57/57/343275757.db2.gz CBZJQTJQALRHLN-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CNC(=O)CCN(C)C[C@H](C)C#N 49574205 343276235 /nfs/dbraw/zinc/27/62/35/343276235.db2.gz ITEANVOPZKAUGD-MRVPVSSYSA-N 0 0 183.255 0.214 20 30 ACEDRN CN(CC#N)C(=O)CC1CC1 49936995 343277332 /nfs/dbraw/zinc/27/73/32/343277332.db2.gz ILRAEMFPGXTCEL-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN CC(C)N(CCO)CCC#N 47979418 343273501 /nfs/dbraw/zinc/27/35/01/343273501.db2.gz IDWYPPSZIZZDCD-UHFFFAOYSA-N 0 0 156.229 0.603 20 30 ACEDRN CCC(=O)N[C@H](C)CC#N 50337261 343281856 /nfs/dbraw/zinc/28/18/56/343281856.db2.gz NGQISHXAJQBODT-ZCFIWIBFSA-N 0 0 140.186 0.815 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1CC1 50336204 343281857 /nfs/dbraw/zinc/28/18/57/343281857.db2.gz OGQCRBIKXQMCKV-ZCFIWIBFSA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CCOC1 50391214 343282107 /nfs/dbraw/zinc/28/21/07/343282107.db2.gz KBJFPKLCTHDTPV-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN COC(=O)N[C@H](C)CC#N 50391444 343282110 /nfs/dbraw/zinc/28/21/10/343282110.db2.gz MULYFZRGRRGKOR-RXMQYKEDSA-N 0 0 142.158 0.645 20 30 ACEDRN CCOCC(=O)N[C@H](C)CC#N 50391306 343282111 /nfs/dbraw/zinc/28/21/11/343282111.db2.gz OJRCEZICVWZBNI-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CCNC(=O)N[C@@H](C)CC#N 50391405 343282113 /nfs/dbraw/zinc/28/21/13/343282113.db2.gz KXRJKUQOHOUJLI-LURJTMIESA-N 0 0 155.201 0.608 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CCOC1 50391211 343282121 /nfs/dbraw/zinc/28/21/21/343282121.db2.gz KBJFPKLCTHDTPV-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(C)NC(=O)N[C@@H](C)CC#N 50391385 343282128 /nfs/dbraw/zinc/28/21/28/343282128.db2.gz MCRWXXJEZOMNNG-ZETCQYMHSA-N 0 0 169.228 0.996 20 30 ACEDRN COC(=O)N[C@@H](C)CC#N 50391442 343282134 /nfs/dbraw/zinc/28/21/34/343282134.db2.gz MULYFZRGRRGKOR-YFKPBYRVSA-N 0 0 142.158 0.645 20 30 ACEDRN CCNC(=O)N[C@H](C)CC#N 50391407 343282154 /nfs/dbraw/zinc/28/21/54/343282154.db2.gz KXRJKUQOHOUJLI-ZCFIWIBFSA-N 0 0 155.201 0.608 20 30 ACEDRN CCS(=O)(=O)N[C@@H](C)CC#N 50391515 343282167 /nfs/dbraw/zinc/28/21/67/343282167.db2.gz NNQVEOJLUPGBHU-LURJTMIESA-N 0 0 176.241 0.228 20 30 ACEDRN CCS(=O)(=O)N[C@H](C)CC#N 50391516 343282478 /nfs/dbraw/zinc/28/24/78/343282478.db2.gz NNQVEOJLUPGBHU-ZCFIWIBFSA-N 0 0 176.241 0.228 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@H]1CCCCO1 50963302 343287114 /nfs/dbraw/zinc/28/71/14/343287114.db2.gz VRHAHSSBRLNVRD-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN CCNC(=O)CCN(CC)CCC#N 51759459 343293232 /nfs/dbraw/zinc/29/32/32/343293232.db2.gz FGQUCLTYAKHNOJ-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN C[C@H](O)CN(C)c1cc(C#N)ccn1 51821227 343294229 /nfs/dbraw/zinc/29/42/29/343294229.db2.gz LJRLWUPMCCLYRG-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)C[C@H](C)O 51838978 343294532 /nfs/dbraw/zinc/29/45/32/343294532.db2.gz WPAKWKRQYBVRFS-JGVFFNPUSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)C[C@@H](C)O 51838974 343294657 /nfs/dbraw/zinc/29/46/57/343294657.db2.gz WPAKWKRQYBVRFS-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN N#CCCN1CCC[C@@H](CCO)C1 51916372 343295821 /nfs/dbraw/zinc/29/58/21/343295821.db2.gz KPPXMRHOBCMIEH-JTQLQIEISA-N 0 0 182.267 0.994 20 30 ACEDRN CN(CC#N)CC1CCOCC1 52172794 343301337 /nfs/dbraw/zinc/30/13/37/343301337.db2.gz PNGTUKCKHYRUQQ-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN C[C@H](C#N)C(=O)NC1CCC1 52211283 343302293 /nfs/dbraw/zinc/30/22/93/343302293.db2.gz BIXKXHXJMPCLKQ-ZCFIWIBFSA-N 0 0 152.197 0.815 20 30 ACEDRN C=CCN[C@@](C)(COC)C(=O)OC 53199415 343313265 /nfs/dbraw/zinc/31/32/65/343313265.db2.gz ANMAVCKITTYCNR-VIFPVBQESA-N 0 0 187.239 0.340 20 30 ACEDRN COCCC(=O)NC(C)(C)C#N 53731231 343315208 /nfs/dbraw/zinc/31/52/08/343315208.db2.gz ZDJMVFZCSHWIFS-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN COCCC(=O)N(C)C[C@H](C)C#N 53731273 343315515 /nfs/dbraw/zinc/31/55/15/343315515.db2.gz JWKGIIPJOPVYSU-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCOCCC(=O)NCC#N 53733119 343315679 /nfs/dbraw/zinc/31/56/79/343315679.db2.gz VFPCSAJUCMICBT-UHFFFAOYSA-N 0 0 156.185 0.053 20 30 ACEDRN CCOCC(=O)N[C@@H](CC)CC#N 54177234 343319374 /nfs/dbraw/zinc/31/93/74/343319374.db2.gz SDEMKYHSWSMOLS-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CCCS(=O)(=O)NCCCC#N 54138478 343318319 /nfs/dbraw/zinc/31/83/19/343318319.db2.gz YKQTXODLJDMYNR-UHFFFAOYSA-N 0 0 190.268 0.620 20 30 ACEDRN N#CCCCNC(=O)[C@H]1CCCO1 54138124 343318408 /nfs/dbraw/zinc/31/84/08/343318408.db2.gz RUYDJEZJGTWYLG-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN CCOCC(=O)NC[C@H](C)C#N 54156946 343318589 /nfs/dbraw/zinc/31/85/89/343318589.db2.gz QQCQRINKHUFHKP-SSDOTTSWSA-N 0 0 170.212 0.299 20 30 ACEDRN CCNC(=O)NC[C@H](C)C#N 54157589 343318590 /nfs/dbraw/zinc/31/85/90/343318590.db2.gz ZAVWQLDJOHBKRY-ZCFIWIBFSA-N 0 0 155.201 0.465 20 30 ACEDRN CC(=O)NC[C@H](C)C#N 54157335 343318621 /nfs/dbraw/zinc/31/86/21/343318621.db2.gz UEVJUPPPVMSSRA-RXMQYKEDSA-N 0 0 126.159 0.282 20 30 ACEDRN C[C@@H](O)CN(C)c1nccnc1C#N 54378863 343322773 /nfs/dbraw/zinc/32/27/73/343322773.db2.gz AJPPCMFEKCXWLD-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C=CCCC(=O)N(C)CC(=O)OCC 54401221 343323188 /nfs/dbraw/zinc/32/31/88/343323188.db2.gz VJYANAQOQHKSGA-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCCOC1 54769709 343328555 /nfs/dbraw/zinc/32/85/55/343328555.db2.gz WZDLEQOHEOHZJK-MRVPVSSYSA-N 0 0 167.208 0.162 20 30 ACEDRN N#CC1(C(=O)NCCCO)CCCC1 55470237 343336057 /nfs/dbraw/zinc/33/60/57/343336057.db2.gz HEHJTWNXTBWMKG-UHFFFAOYSA-N 0 0 196.250 0.569 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@H]1CCOC1 58118682 343338964 /nfs/dbraw/zinc/33/89/64/343338964.db2.gz IMHGDMUQRGTPAK-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN N#Cc1ncn(CCn2cccn2)n1 58863981 343341469 /nfs/dbraw/zinc/34/14/69/343341469.db2.gz KLVIANRCYQQVOV-UHFFFAOYSA-N 0 0 188.194 0.046 20 30 ACEDRN N#CCCN(CCC#N)CCCO 58844874 343341480 /nfs/dbraw/zinc/34/14/80/343341480.db2.gz JLYXVFMVIGKOIN-UHFFFAOYSA-N 0 0 181.239 0.498 20 30 ACEDRN COc1ccc(C(=O)NO)cc1F 58014772 343338623 /nfs/dbraw/zinc/33/86/23/343338623.db2.gz LVIFWHVGOZNJTO-UHFFFAOYSA-N 0 0 185.154 0.953 20 30 ACEDRN CC(C)(C#N)NC(=O)C1CCOCC1 58003466 343338626 /nfs/dbraw/zinc/33/86/26/343338626.db2.gz USVKRJGXVAYREN-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CC1CC(=O)C1 59600598 343346195 /nfs/dbraw/zinc/34/61/95/343346195.db2.gz ZIZGUPFKVRDELY-UHFFFAOYSA-N 0 0 94.113 0.599 20 30 ACEDRN CC(C=O)=C(O)C1CC1 59589134 343346200 /nfs/dbraw/zinc/34/62/00/343346200.db2.gz FVQLNTVJPMZXKV-RXMQYKEDSA-N 0 0 126.155 0.801 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CCOC1 61147069 343355564 /nfs/dbraw/zinc/35/55/64/343355564.db2.gz WYLPPMGVGIYJMK-YUMQZZPRSA-N 0 0 182.223 0.299 20 30 ACEDRN C=CCCC(=O)Nc1nc[nH]n1 61559182 343357491 /nfs/dbraw/zinc/35/74/91/343357491.db2.gz STUXQXAQVXLUMP-UHFFFAOYSA-N 0 0 166.184 0.709 20 30 ACEDRN CC[C@H](C(N)=O)N(C)C[C@@H](C)C#N 61677425 343358794 /nfs/dbraw/zinc/35/87/94/343358794.db2.gz QIWJIJDVSYJXNI-JGVFFNPUSA-N 0 0 183.255 0.342 20 30 ACEDRN C#CCNC(=O)c1ccc(F)cc1N 59928305 343349393 /nfs/dbraw/zinc/34/93/93/343349393.db2.gz VAVMRWVGRUBBAX-UHFFFAOYSA-N 0 0 192.193 0.771 20 30 ACEDRN N#Cc1ncn(Cc2cscn2)n1 60060336 343350246 /nfs/dbraw/zinc/35/02/46/343350246.db2.gz SINZSKHXJUKVDN-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN N/C(CN1Cc2ccccc2C1)=N\O 60246764 343352154 /nfs/dbraw/zinc/35/21/54/343352154.db2.gz VOQOJEBXNBUQDP-UHFFFAOYSA-N 0 0 191.234 0.749 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)c1cn[nH]c1 60393656 343353908 /nfs/dbraw/zinc/35/39/08/343353908.db2.gz KZSUUWWIOSSGML-VIFPVBQESA-N 0 0 192.222 0.832 20 30 ACEDRN C[C@H](O)CN(C)c1ccnc(C#N)c1 61812796 343363908 /nfs/dbraw/zinc/36/39/08/343363908.db2.gz FNNVKUCXQQFCIU-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN N#Cc1cc(N2CC[C@@H](O)C2)ccn1 61812817 343363924 /nfs/dbraw/zinc/36/39/24/343363924.db2.gz YOHSGPJGGNODCA-SNVBAGLBSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1cc(N2CC[C@H](O)C2)ccn1 61812816 343363934 /nfs/dbraw/zinc/36/39/34/343363934.db2.gz YOHSGPJGGNODCA-JTQLQIEISA-N 0 0 189.218 0.524 20 30 ACEDRN CCN(CCO)c1ccnc(C#N)c1 61812768 343363937 /nfs/dbraw/zinc/36/39/37/343363937.db2.gz ANJLFLSHAHAMPW-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN Cc1nccc(-n2cnc(C#N)n2)n1 61843158 343365200 /nfs/dbraw/zinc/36/52/00/343365200.db2.gz DJLPZBXVPVNGBY-UHFFFAOYSA-N 0 0 186.178 0.237 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@@H]1CCCOC1 62235233 343373031 /nfs/dbraw/zinc/37/30/31/343373031.db2.gz GNTTZUIZNBEQTD-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1CCCOC1 62235381 343373035 /nfs/dbraw/zinc/37/30/35/343373035.db2.gz NNWHTCWYQZYGQV-SECBINFHSA-N 0 0 196.250 0.833 20 30 ACEDRN Cc1cnc(CC#N)nc1 63049575 343398692 /nfs/dbraw/zinc/39/86/92/343398692.db2.gz JKAIXVXSUVJHTF-UHFFFAOYSA-N 0 0 133.154 0.851 20 30 ACEDRN Cc1cnc(-n2cnc(C#N)n2)nc1 63049376 343398714 /nfs/dbraw/zinc/39/87/14/343398714.db2.gz QWDRZJNVBIUFFU-UHFFFAOYSA-N 0 0 186.178 0.237 20 30 ACEDRN C=CCNC(=O)CN(C)[C@H](C)CC#N 63095712 343402311 /nfs/dbraw/zinc/40/23/11/343402311.db2.gz NKFRQLJDHRWDMR-SECBINFHSA-N 0 0 195.266 0.523 20 30 ACEDRN C#CC(C)(C)NC(=O)c1ccn[nH]1 69680395 343432850 /nfs/dbraw/zinc/43/28/50/343432850.db2.gz TWIQNPQGSGFQJI-UHFFFAOYSA-N 0 0 177.207 0.551 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)Cc1cn[nH]c1 69763702 343439778 /nfs/dbraw/zinc/43/97/78/343439778.db2.gz ZXTPLGJAYWFXRI-ZETCQYMHSA-N 0 0 192.222 0.528 20 30 ACEDRN N#CCNC(=O)[C@H]1CCSC1 69982075 343463803 /nfs/dbraw/zinc/46/38/03/343463803.db2.gz NDNPDGCCXDMGTN-LURJTMIESA-N 0 0 170.237 0.379 20 30 ACEDRN C=CCN(C(C)C)S(C)(=O)=O 70227206 343482222 /nfs/dbraw/zinc/48/22/22/343482222.db2.gz XVPIDQSKSANBPT-UHFFFAOYSA-N 0 0 177.269 0.842 20 30 ACEDRN C=CCC[N@@H+](C)[C@@H](C)C(=O)[O-] 70593119 343499596 /nfs/dbraw/zinc/49/95/96/343499596.db2.gz RPKWODJPJMLLQH-ZETCQYMHSA-N 0 0 157.213 0.967 20 30 ACEDRN C#CC(=O)N(C)Cc1ncc[nH]1 70819017 343532946 /nfs/dbraw/zinc/53/29/46/343532946.db2.gz NKSFORQZAYUZSM-UHFFFAOYSA-N 0 0 163.180 0.001 20 30 ACEDRN CCNC(=O)N1CCC[C@H](C#N)C1 70663202 343522687 /nfs/dbraw/zinc/52/26/87/343522687.db2.gz SBDWESZCSOCZFT-MRVPVSSYSA-N 0 0 181.239 0.951 20 30 ACEDRN N#C[C@@H]1CN(CC(F)F)CCO1 78603488 343583814 /nfs/dbraw/zinc/58/38/14/343583814.db2.gz SMTZZEXKWPDYCI-ZCFIWIBFSA-N 0 0 176.166 0.476 20 30 ACEDRN Cc1cccc(Cn2cnc(C#N)n2)n1 80109897 343590787 /nfs/dbraw/zinc/59/07/87/343590787.db2.gz XQDPLZJNXGYWRU-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN COCC[C@H](C)NC(=O)CC#N 81714550 343594204 /nfs/dbraw/zinc/59/42/04/343594204.db2.gz WSPMMDRRTYUADE-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN C[C@@H](O)[C@@H]1CCCCN1C(=O)CC#N 82275152 343597546 /nfs/dbraw/zinc/59/75/46/343597546.db2.gz NCIYWARJRHLUBD-BDAKNGLRSA-N 0 0 196.250 0.662 20 30 ACEDRN C=CCNC(=O)c1ccnc(C)n1 82299330 343598070 /nfs/dbraw/zinc/59/80/70/343598070.db2.gz OVKINTBEPTWADL-UHFFFAOYSA-N 0 0 177.207 0.701 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)Nc1n[nH]cc1C#N 82285059 343598095 /nfs/dbraw/zinc/59/80/95/343598095.db2.gz OEDSNNVCIYUMDK-FSPLSTOPSA-N 0 0 190.206 0.876 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)Nc1n[nH]cc1C#N 82285063 343598121 /nfs/dbraw/zinc/59/81/21/343598121.db2.gz OEDSNNVCIYUMDK-CAHLUQPWSA-N 0 0 190.206 0.876 20 30 ACEDRN CN(CC#N)C(=O)CC[C@@H]1CCCO1 82276696 343598123 /nfs/dbraw/zinc/59/81/23/343598123.db2.gz NRINLANCEMAVGR-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN Cc1cc(C(=O)N(C)CC#N)no1 82276676 343598124 /nfs/dbraw/zinc/59/81/24/343598124.db2.gz SLWXPKOKGBFYHL-UHFFFAOYSA-N 0 0 179.179 0.579 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnns1 82322647 343598822 /nfs/dbraw/zinc/59/88/22/343598822.db2.gz ZUTQQUNSMIGKSI-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCCOC 82382581 343599478 /nfs/dbraw/zinc/59/94/78/343599478.db2.gz WOHJSWBJDFYIHR-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCS(=O)(=O)NCCCCC#N 82425221 343603915 /nfs/dbraw/zinc/60/39/15/343603915.db2.gz UMPJUAIMQQHFLS-UHFFFAOYSA-N 0 0 190.268 0.620 20 30 ACEDRN COCC[C@@H](C)NC(=O)[C@H](C)C#N 82737640 343612161 /nfs/dbraw/zinc/61/21/61/343612161.db2.gz ASKBNIDLXWDDAC-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CN(CC#N)C[C@H](O)C(F)(F)F 82681208 343609732 /nfs/dbraw/zinc/60/97/32/343609732.db2.gz FXAVHFJWBHLZOB-YFKPBYRVSA-N 0 0 182.145 0.365 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N(C)C 82687043 343610274 /nfs/dbraw/zinc/61/02/74/343610274.db2.gz HAFKZZAHNOOEJF-LURJTMIESA-N 0 0 155.201 0.417 20 30 ACEDRN C[C@H](C#N)CNC(=O)N(C)C 82687042 343610295 /nfs/dbraw/zinc/61/02/95/343610295.db2.gz HAFKZZAHNOOEJF-ZCFIWIBFSA-N 0 0 155.201 0.417 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cnns1 82687039 343610300 /nfs/dbraw/zinc/61/03/00/343610300.db2.gz FKGXRUSEMJIPNW-YFKPBYRVSA-N 0 0 196.235 0.428 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1csnn1 82687044 343610307 /nfs/dbraw/zinc/61/03/07/343610307.db2.gz DWMAQXWGTKJQPP-RXMQYKEDSA-N 0 0 196.235 0.428 20 30 ACEDRN C=CCNC(=O)Cc1cc[nH]n1 83142046 343617422 /nfs/dbraw/zinc/61/74/22/343617422.db2.gz LBRCWYIZRVAGIM-UHFFFAOYSA-N 0 0 165.196 0.254 20 30 ACEDRN N#CCCCNC(=O)c1csnn1 83591577 343621630 /nfs/dbraw/zinc/62/16/30/343621630.db2.gz HQOGXUAYRORVEM-UHFFFAOYSA-N 0 0 196.235 0.572 20 30 ACEDRN CN(CCC(C)(C)C#N)CC(N)=O 83640515 343622348 /nfs/dbraw/zinc/62/23/48/343622348.db2.gz KIJFIBMJJKUGAI-UHFFFAOYSA-N 0 0 183.255 0.343 20 30 ACEDRN CNC(=O)CN(C)CCC(C)(C)C#N 83640516 343622405 /nfs/dbraw/zinc/62/24/05/343622405.db2.gz FUQHUEBEAMGJPV-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1ncnn1C 83971314 343629345 /nfs/dbraw/zinc/62/93/45/343629345.db2.gz KSDCDAIWGFDDKR-MRVPVSSYSA-N 0 0 193.254 0.407 20 30 ACEDRN COC[C@H](NCC#N)C(C)C 84902601 343638545 /nfs/dbraw/zinc/63/85/45/343638545.db2.gz XSYUVLCQVOFKNN-QMMMGPOBSA-N 0 0 156.229 0.771 20 30 ACEDRN C=CCNC(=O)c1cc(COC)on1 85222274 343641901 /nfs/dbraw/zinc/64/19/01/343641901.db2.gz FPDIZNANNOTIMY-UHFFFAOYSA-N 0 0 196.206 0.737 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CC(C)(C)O 86275413 343651035 /nfs/dbraw/zinc/65/10/35/343651035.db2.gz PYSNVXKZKIIBDO-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CC(C)(C)O 86275414 343651038 /nfs/dbraw/zinc/65/10/38/343651038.db2.gz PYSNVXKZKIIBDO-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN N#Cc1ccccc1CON 86335634 343651526 /nfs/dbraw/zinc/65/15/26/343651526.db2.gz TZKWGTZISCADOI-UHFFFAOYSA-N 0 0 148.165 0.949 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)NCCCC#N 86757608 343654817 /nfs/dbraw/zinc/65/48/17/343654817.db2.gz GDFWJDOYBMOEDD-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1C 86757567 343654855 /nfs/dbraw/zinc/65/48/55/343654855.db2.gz PDJIQZOVFPVRIM-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)NCCCC#N 86757610 343654856 /nfs/dbraw/zinc/65/48/56/343654856.db2.gz GDFWJDOYBMOEDD-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCO[C@@H]1C 86757571 343654857 /nfs/dbraw/zinc/65/48/57/343654857.db2.gz PDJIQZOVFPVRIM-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N[C@H]1CCOC1 87312238 343659898 /nfs/dbraw/zinc/65/98/98/343659898.db2.gz XVECPKISIOZNQY-YUMQZZPRSA-N 0 0 197.238 0.234 20 30 ACEDRN N#CCCCNC(=O)N[C@H]1CCOC1 87312221 343659901 /nfs/dbraw/zinc/65/99/01/343659901.db2.gz YQXWUVYPINELKU-QMMMGPOBSA-N 0 0 197.238 0.378 20 30 ACEDRN C[C@H](C#N)CNC(=O)N[C@H]1CCOC1 87312236 343659913 /nfs/dbraw/zinc/65/99/13/343659913.db2.gz XVECPKISIOZNQY-SFYZADRCSA-N 0 0 197.238 0.234 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1CCOC1 87786234 343664614 /nfs/dbraw/zinc/66/46/14/343664614.db2.gz VATPIQLNSOKIBT-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C(=O)N(C)C)N(C)C[C@@H](C)C#N 88442381 343671760 /nfs/dbraw/zinc/67/17/60/343671760.db2.gz YYMNCOAWYYNGNG-IUCAKERBSA-N 0 0 197.282 0.555 20 30 ACEDRN C[C@H](CO)CNc1ncccc1C#N 88389818 343671868 /nfs/dbraw/zinc/67/18/68/343671868.db2.gz QEWRGJXQGHKDMP-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN CN(C)C(=O)c1ccc(C#N)c(O)c1 95711488 343686013 /nfs/dbraw/zinc/68/60/13/343686013.db2.gz NASLZBXZNYVMGH-UHFFFAOYSA-N 0 0 190.202 0.966 20 30 ACEDRN C=CCNC(=O)[C@H]1CCCN1C(C)=O 96645064 343700218 /nfs/dbraw/zinc/70/02/18/343700218.db2.gz QMHLWBJOIREPQH-SECBINFHSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)N1CCOC[C@@H]1C 96720432 343700236 /nfs/dbraw/zinc/70/02/36/343700236.db2.gz POZUDRBFAZCVPS-QMMMGPOBSA-N 0 0 184.239 0.603 20 30 ACEDRN C=CCNC(=O)N1CCO[C@@H](C)C1 96720549 343700381 /nfs/dbraw/zinc/70/03/81/343700381.db2.gz IMWZALQBTWMTDZ-QMMMGPOBSA-N 0 0 184.239 0.603 20 30 ACEDRN C[C@@H](CCO)Nc1nccnc1C#N 96810407 343700670 /nfs/dbraw/zinc/70/06/70/343700670.db2.gz JWPBZWIRFQQDOR-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CNC(=O)N(C)C[C@H](C)C#N 107240170 343747915 /nfs/dbraw/zinc/74/79/15/343747915.db2.gz ZLDJTJSYXSITCH-ZCFIWIBFSA-N 0 0 155.201 0.417 20 30 ACEDRN O/N=C/c1cncnc1 115222856 343766234 /nfs/dbraw/zinc/76/62/34/343766234.db2.gz JIHALWYYWJPEIV-FPYGCLRLSA-N 0 0 123.115 0.285 20 30 ACEDRN C=C(C)Cn1cnc(C(=O)OC)n1 112492553 343755701 /nfs/dbraw/zinc/75/57/01/343755701.db2.gz UXZZMXXQCAZKIK-UHFFFAOYSA-N 0 0 181.195 0.641 20 30 ACEDRN CC1(C)OC[C@H](CNC(=O)CC#N)O1 118486459 343775645 /nfs/dbraw/zinc/77/56/45/343775645.db2.gz KVQZAYPLLZSLRN-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN C[C@H](CCO)NC(=O)C(C)(C)C#N 122605501 343780440 /nfs/dbraw/zinc/78/04/40/343780440.db2.gz OFDQYQGBHVMADY-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CCN(CCCO)C(=O)CC#N 122876615 343781343 /nfs/dbraw/zinc/78/13/43/343781343.db2.gz ALWTXQQRJVOAMA-UHFFFAOYSA-N 0 0 170.212 0.131 20 30 ACEDRN C=CC[C@@H](C)NC(=O)COC 123989234 343785701 /nfs/dbraw/zinc/78/57/01/343785701.db2.gz ZLWUVOMFNUOPOA-SSDOTTSWSA-N 0 0 157.213 0.714 20 30 ACEDRN C[C@@H](O)C[C@@H](C)NC(=O)CC#N 126918417 343800491 /nfs/dbraw/zinc/80/04/91/343800491.db2.gz JUVNDYPRNYEBMV-RNFRBKRXSA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@H](O)C[C@@H](C)NC(=O)CC#N 126918861 343800510 /nfs/dbraw/zinc/80/05/10/343800510.db2.gz JUVNDYPRNYEBMV-RQJHMYQMSA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@H](O)C[C@H](C)NC(=O)CC#N 126918639 343800512 /nfs/dbraw/zinc/80/05/12/343800512.db2.gz JUVNDYPRNYEBMV-BQBZGAKWSA-N 0 0 170.212 0.176 20 30 ACEDRN C#CCCSc1ncnn1C 127677930 343816950 /nfs/dbraw/zinc/81/69/50/343816950.db2.gz WLIVPJGSFDIOPQ-UHFFFAOYSA-N 0 0 167.237 0.931 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)[C@@H]1CCOC1 128261613 343827872 /nfs/dbraw/zinc/82/78/72/343827872.db2.gz ZRGMXUMNPXWOJK-HRDYMLBCSA-N 0 0 196.250 0.687 20 30 ACEDRN Cc1nsc(NC(=O)[C@H](C)C#N)n1 128268803 343827876 /nfs/dbraw/zinc/82/78/76/343827876.db2.gz VPFXGTCOQBKAMN-SCSAIBSYSA-N 0 0 196.235 0.945 20 30 ACEDRN C[C@@H](CC#N)N(C)CC[C@@H](C)O 128307561 343828912 /nfs/dbraw/zinc/82/89/12/343828912.db2.gz MQOQNXUMFOVWFD-DTWKUNHWSA-N 0 0 170.256 0.991 20 30 ACEDRN CC(C)(C#N)CNC(=O)CCCCO 129385775 343849538 /nfs/dbraw/zinc/84/95/38/343849538.db2.gz JPMGXHPWXYMMQH-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCO[C@H]1C 130671543 343872645 /nfs/dbraw/zinc/87/26/45/343872645.db2.gz XFOFLQBAXUCHNU-DTWKUNHWSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCN(C)C(=O)c1ocnc1C 130711028 343873362 /nfs/dbraw/zinc/87/33/62/343873362.db2.gz KBDMUQWRRBFJPR-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN COCC[C@H](C)N(C)CC#N 130128736 343862353 /nfs/dbraw/zinc/86/23/53/343862353.db2.gz NHBKVEXSLGTZIF-QMMMGPOBSA-N 0 0 156.229 0.867 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CC[C@@H](C)O 130557509 343870446 /nfs/dbraw/zinc/87/04/46/343870446.db2.gz AORLWTXATATUCU-JGVFFNPUSA-N 0 0 184.239 0.375 20 30 ACEDRN C#CCN(C)C(=O)C1CCOCC1 130644824 343871959 /nfs/dbraw/zinc/87/19/59/343871959.db2.gz ISGBBIODKITWAL-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN CO[C@@H](/C(N)=N/O)C(C)C 130977574 343878329 /nfs/dbraw/zinc/87/83/29/343878329.db2.gz QJGYIEICFCGNOT-RXMQYKEDSA-N 0 0 146.190 0.404 20 30 ACEDRN CO[C@H](/C(N)=N/O)C(C)C 130977343 343878347 /nfs/dbraw/zinc/87/83/47/343878347.db2.gz QJGYIEICFCGNOT-YFKPBYRVSA-N 0 0 146.190 0.404 20 30 ACEDRN CO[C@H](/C(N)=N/O)C(C)(C)C 130978502 343878355 /nfs/dbraw/zinc/87/83/55/343878355.db2.gz KEQYOUPBBUFHON-RXMQYKEDSA-N 0 0 160.217 0.794 20 30 ACEDRN CCN(CCO)c1ccc(C#N)nc1 131879508 343890480 /nfs/dbraw/zinc/89/04/80/343890480.db2.gz HWPUTJVKXWZEGD-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN C=C(C)COCCNC(=O)[C@@H](C)C#N 131514485 343886508 /nfs/dbraw/zinc/88/65/08/343886508.db2.gz ZCGOZQJHDPBNAO-VIFPVBQESA-N 0 0 196.250 0.855 20 30 ACEDRN C=C(C)COCCNC(=O)[C@H](C)C#N 131514684 343886534 /nfs/dbraw/zinc/88/65/34/343886534.db2.gz ZCGOZQJHDPBNAO-SECBINFHSA-N 0 0 196.250 0.855 20 30 ACEDRN C#CC(=O)NCCCc1c[nH]nc1C 50183239 166011715 /nfs/dbraw/zinc/01/17/15/166011715.db2.gz SVSNXSDHKYTJQE-UHFFFAOYSA-N 0 0 191.234 0.400 20 30 ACEDRN C#CC(=O)Nc1cccc(O)c1 20212091 166011986 /nfs/dbraw/zinc/01/19/86/166011986.db2.gz JMDAYYVLLKOWIL-UHFFFAOYSA-N 0 0 161.160 0.964 20 30 ACEDRN C#CC(=O)NC[C@@H](O)c1ccccc1 35609422 166012191 /nfs/dbraw/zinc/01/21/91/166012191.db2.gz PRHCSTXWQYIYCL-SNVBAGLBSA-N 0 0 189.214 0.469 20 30 ACEDRN C#CC(=O)N[C@@H]1CCCC[C@H]1O 51990680 166012247 /nfs/dbraw/zinc/01/22/47/166012247.db2.gz SPUQAKALQIXKBF-HTQZYQBOSA-N 0 0 167.208 0.039 20 30 ACEDRN C#CC(=O)N[C@H]1CCCC[C@@H]1O 51990678 166012490 /nfs/dbraw/zinc/01/24/90/166012490.db2.gz SPUQAKALQIXKBF-YUMQZZPRSA-N 0 0 167.208 0.039 20 30 ACEDRN C#CC(C)(C)NC(=O)CC#N 17676335 166012806 /nfs/dbraw/zinc/01/28/06/166012806.db2.gz JBMFWLMABUZMPW-UHFFFAOYSA-N 0 0 150.181 0.428 20 30 ACEDRN C#CC(=O)NC[C@H](O)c1ccccc1 35609421 166012910 /nfs/dbraw/zinc/01/29/10/166012910.db2.gz PRHCSTXWQYIYCL-JTQLQIEISA-N 0 0 189.214 0.469 20 30 ACEDRN C#CC(=O)N(CCC)CC(=O)OCC 38020764 166013130 /nfs/dbraw/zinc/01/31/30/166013130.db2.gz KHQUSTYVKAFQMC-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C#CC(=O)NCCc1ccc(O)cc1 38031827 166013224 /nfs/dbraw/zinc/01/32/24/166013224.db2.gz YYIBSGSJJUTRKS-UHFFFAOYSA-N 0 0 189.214 0.684 20 30 ACEDRN C#CCC(C(C)=O)C(C)=O 33748205 166015008 /nfs/dbraw/zinc/01/50/08/166015008.db2.gz LRBJQLKQIUOQAV-UHFFFAOYSA-N 0 0 138.166 0.804 20 30 in-vitro ACEDRN C#CCCCCNS(C)(=O)=O 222950316 166016644 /nfs/dbraw/zinc/01/66/44/166016644.db2.gz IHSMHRNUXWPHDZ-UHFFFAOYSA-N 0 0 175.253 0.339 20 30 ACEDRN C#CCN(CC(=O)OC)C(C)C 49573150 166016681 /nfs/dbraw/zinc/01/66/81/166016681.db2.gz RNIACIXHPUXNHC-UHFFFAOYSA-N 0 0 169.224 0.503 20 30 ACEDRN C#CCCSc1nc(N)n[nH]1 37034978 166016730 /nfs/dbraw/zinc/01/67/30/166016730.db2.gz ACFDMSMLHYWJLZ-UHFFFAOYSA-N 0 0 168.225 0.502 20 30 ACEDRN C#CC[N@H+](C)CCCC(=O)[O-] 13727774 166016846 /nfs/dbraw/zinc/01/68/46/166016846.db2.gz SPHVVYMVERTPIB-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN C#CCN(C)Cc1cnn(C)c1 42211363 166017213 /nfs/dbraw/zinc/01/72/13/166017213.db2.gz ZJGQTZVYWDMKBL-UHFFFAOYSA-N 0 0 163.224 0.485 20 30 ACEDRN C#CC[N@@H+](C)[C@H](C)C(=O)[O-] 54069948 166017301 /nfs/dbraw/zinc/01/73/01/166017301.db2.gz VCXMEQVULYPAQN-ZCFIWIBFSA-N 0 0 141.170 0.025 20 30 ACEDRN C#CCCn1cccn1 79925266 166017373 /nfs/dbraw/zinc/01/73/73/166017373.db2.gz HTCYFQNPLWXEES-UHFFFAOYSA-N 0 0 120.155 0.906 20 30 ACEDRN C#CC[N@H+](CC)CCC(=O)[O-] 38024597 166017422 /nfs/dbraw/zinc/01/74/22/166017422.db2.gz NGYNSOMTECIYTF-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN C#CCN(C)CC(=O)NC(C)C 48583468 166017455 /nfs/dbraw/zinc/01/74/55/166017455.db2.gz ZDBZTGYGGDZNMO-UHFFFAOYSA-N 0 0 168.240 0.076 20 30 ACEDRN C#CCN(C)c1ncccn1 66111529 166017467 /nfs/dbraw/zinc/01/74/67/166017467.db2.gz WDWKLPPECAQCGL-UHFFFAOYSA-N 0 0 147.181 0.546 20 30 ACEDRN C#CCN(C)c1cnc(N)cn1 131014488 166017469 /nfs/dbraw/zinc/01/74/69/166017469.db2.gz QFHDMKRXRDCDMT-UHFFFAOYSA-N 0 0 162.196 0.128 20 30 in-vitro ACEDRN C#CC[N@@H+](C)C[C@H](C)C(=O)[O-] 42704866 166017510 /nfs/dbraw/zinc/01/75/10/166017510.db2.gz XTCWAMYWVDCBKL-ZETCQYMHSA-N 0 0 155.197 0.272 20 30 ACEDRN C#CCN(C)CC(=O)N(CC)CC 42224707 166017533 /nfs/dbraw/zinc/01/75/33/166017533.db2.gz UMPXYZSFIUDYGY-UHFFFAOYSA-N 0 0 182.267 0.420 20 30 ACEDRN C#CC[N@@H+](C)C(C)(C)C(=O)[O-] 61172961 166017686 /nfs/dbraw/zinc/01/76/86/166017686.db2.gz JBQUCRRDMQHQIA-UHFFFAOYSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CCN(C)C(=O)c1ccc[nH]1 13493582 166018055 /nfs/dbraw/zinc/01/80/55/166018055.db2.gz IKQLCRCMGYGVMD-UHFFFAOYSA-N 0 0 162.192 0.720 20 30 in-vivo ACEDRN C#CC[N@@H+](C)[C@@H](CC)C(=O)[O-] 44621616 166018077 /nfs/dbraw/zinc/01/80/77/166018077.db2.gz QTQTZGAPUPTROW-ZETCQYMHSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CC[N@@H+](CC)CC(=O)[O-] 38017744 166018094 /nfs/dbraw/zinc/01/80/94/166018094.db2.gz IZYFRARUOPOVAZ-UHFFFAOYSA-N 0 0 141.170 0.026 20 30 ACEDRN C#CC[N@@H+](CC(=O)[O-])C1CCCC1 37474458 166018209 /nfs/dbraw/zinc/01/82/09/166018209.db2.gz QWUITYLACJFQFT-UHFFFAOYSA-N 0 0 181.235 0.949 20 30 ACEDRN C#CC[N@H+](C)CCC(=O)[O-] 84544187 166018293 /nfs/dbraw/zinc/01/82/93/166018293.db2.gz RQGJDGQFZHGWPL-UHFFFAOYSA-N 0 0 141.170 0.026 20 30 ACEDRN C#CCN(CC)CC(=O)NC(C)C 48582746 166018321 /nfs/dbraw/zinc/01/83/21/166018321.db2.gz LDJGIMUGSMYTRF-UHFFFAOYSA-N 0 0 182.267 0.466 20 30 ACEDRN C#CC[N@@H+](C)[C@@H](C)C(=O)[O-] 54069945 166018326 /nfs/dbraw/zinc/01/83/26/166018326.db2.gz VCXMEQVULYPAQN-LURJTMIESA-N 0 0 141.170 0.025 20 30 ACEDRN C#CCCn1c(=O)ccn(CC)c1=O 82614866 166018370 /nfs/dbraw/zinc/01/83/70/166018370.db2.gz YBXZEBLWJKQTAP-UHFFFAOYSA-N 0 0 192.218 0.053 20 30 ACEDRN C#CCN(C)CC(=O)NCCC 42211291 166018472 /nfs/dbraw/zinc/01/84/72/166018472.db2.gz WGYWNMHVKYCQDW-UHFFFAOYSA-N 0 0 168.240 0.078 20 30 ACEDRN C#CC[N@H+](CC(=O)[O-])C(C)C 37995326 166018491 /nfs/dbraw/zinc/01/84/91/166018491.db2.gz BHYNANQVKPOZSD-UHFFFAOYSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CCN(CC)CC(=O)NCC 48583216 166018625 /nfs/dbraw/zinc/01/86/25/166018625.db2.gz NHBYYRJROUNKMG-UHFFFAOYSA-N 0 0 168.240 0.078 20 30 ACEDRN C#CCCSc1nnc(N)n1C 42583542 166018769 /nfs/dbraw/zinc/01/87/69/166018769.db2.gz OZUBRRLIHOJEFL-UHFFFAOYSA-N 0 0 182.252 0.513 20 30 ACEDRN C#CC[N@@H+](C)[C@H](CC)C(=O)[O-] 44621619 166018776 /nfs/dbraw/zinc/01/87/76/166018776.db2.gz QTQTZGAPUPTROW-SSDOTTSWSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CC[N@@H+](C)C[C@@H](C)C(=O)[O-] 42704869 166018839 /nfs/dbraw/zinc/01/88/39/166018839.db2.gz XTCWAMYWVDCBKL-SSDOTTSWSA-N 0 0 155.197 0.272 20 30 ACEDRN C#CCN(CC(=O)OCC)C1CC1 49573453 166018925 /nfs/dbraw/zinc/01/89/25/166018925.db2.gz XGXNXHXIBMJOJG-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC[N@@H+](CC(=O)[O-])C1CC1 37474668 166019093 /nfs/dbraw/zinc/01/90/93/166019093.db2.gz FFZIFSAJJHTPEL-UHFFFAOYSA-N 0 0 153.181 0.169 20 30 ACEDRN C#CC[N@@H+](CCC)CC(=O)[O-] 38021606 166019599 /nfs/dbraw/zinc/01/95/99/166019599.db2.gz YVCRGMZFXWBCHM-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN C#CCN1C(=O)NC2(CCCC2)C1=O 41634697 166019806 /nfs/dbraw/zinc/01/98/06/166019806.db2.gz CXEQNSMQIQBFMB-UHFFFAOYSA-N 0 0 192.218 0.484 20 30 ACEDRN C#CCN1C(=O)N[C@](C)(CC)C1=O 41634705 166019838 /nfs/dbraw/zinc/01/98/38/166019838.db2.gz BDYYNIIGTOBRKX-SECBINFHSA-N 0 0 180.207 0.340 20 30 ACEDRN C#CCN(CCC)CC(=O)OC 50065769 166019931 /nfs/dbraw/zinc/01/99/31/166019931.db2.gz MHSXTIPOJPRFIK-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CCN1C(=O)N[C@@](C)(CC)C1=O 41634707 166019951 /nfs/dbraw/zinc/01/99/51/166019951.db2.gz BDYYNIIGTOBRKX-VIFPVBQESA-N 0 0 180.207 0.340 20 30 ACEDRN C#CCN1C(=O)[C@H]2CCCN2C1=O 39116447 166020018 /nfs/dbraw/zinc/02/00/18/166020018.db2.gz RDXIUIADKUTLJJ-SSDOTTSWSA-N 0 0 178.191 0.046 20 30 ACEDRN C#CCN(CCC)CC(=O)OCC 49947523 166020113 /nfs/dbraw/zinc/02/01/13/166020113.db2.gz YHERZSUVGCKLSO-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCNC(=O)/C=C\c1cccnc1 96298732 166020653 /nfs/dbraw/zinc/02/06/53/166020653.db2.gz HZPCCMWHAINUGR-WAYWQWQTSA-N 0 0 186.214 0.844 20 30 ACEDRN C#CCNC(=O)C#Cc1ccccc1 42011788 166020814 /nfs/dbraw/zinc/02/08/14/166020814.db2.gz ZLAFVHLRJLOTNT-UHFFFAOYSA-N 0 0 183.210 0.788 20 30 ACEDRN C#CCNC(=O)C(C)(C)C#N 44318177 166020825 /nfs/dbraw/zinc/02/08/25/166020825.db2.gz WNCKDURHWGWFKT-UHFFFAOYSA-N 0 0 150.181 0.286 20 30 ACEDRN C#CCNC(=O)C1(C#N)CCOCC1 44765198 166020834 /nfs/dbraw/zinc/02/08/34/166020834.db2.gz PEWJTAZCBGKCCY-UHFFFAOYSA-N 0 0 192.218 0.056 20 30 ACEDRN C#CCNC(=O)c1ccc([N+](=O)[O-])o1 41634813 166021347 /nfs/dbraw/zinc/02/13/47/166021347.db2.gz MKQYDEHVEJFHNT-UHFFFAOYSA-N 0 0 194.146 0.551 20 30 ACEDRN C#CCNC(=O)c1ncccc1O 37760385 166021510 /nfs/dbraw/zinc/02/15/10/166021510.db2.gz ASVUHBPDHVLXRO-UHFFFAOYSA-N 0 0 176.175 0.150 20 30 ACEDRN C#CC[NH2+]C(C)(C)C(=O)[O-] 41730652 166021523 /nfs/dbraw/zinc/02/15/23/166021523.db2.gz PDDSWZZQZDFQRI-UHFFFAOYSA-N 0 0 141.170 0.072 20 30 ACEDRN C#CCNCC(=O)Nc1ccccc1 20033371 166021605 /nfs/dbraw/zinc/02/16/05/166021605.db2.gz FJCWMULCINSUBU-UHFFFAOYSA-N 0 0 188.230 0.848 20 30 ACEDRN C#CCNC(=O)c1ccc(C)o1 41634888 166021615 /nfs/dbraw/zinc/02/16/15/166021615.db2.gz TUIUHKHFUQAYJK-UHFFFAOYSA-N 0 0 163.176 0.951 20 30 ACEDRN C#CCNC(=O)c1sc(N)nc1C 55170975 166021642 /nfs/dbraw/zinc/02/16/42/166021642.db2.gz GXXPLQWWPCXBEG-UHFFFAOYSA-N 0 0 195.247 0.397 20 30 ACEDRN C#CCNC(=O)c1ccc(C#N)c(C)n1 40073731 166021643 /nfs/dbraw/zinc/02/16/43/166021643.db2.gz CBAATYCWFSTYHW-UHFFFAOYSA-N 0 0 199.213 0.625 20 30 ACEDRN C#CCNC(=O)c1ccc(N)cc1 19476080 166021694 /nfs/dbraw/zinc/02/16/94/166021694.db2.gz LUCUPUFWEJMTQL-UHFFFAOYSA-N 0 0 174.203 0.632 20 30 ACEDRN C#CC[NH2+]C1(C(=O)[O-])CCCCC1 41731175 166021780 /nfs/dbraw/zinc/02/17/80/166021780.db2.gz RUUUNXCVUUPLCM-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN C#CC[NH2+]C1(C(=O)[O-])CCCC1 41730899 166022029 /nfs/dbraw/zinc/02/20/29/166022029.db2.gz YRQHWDYZOVKTQR-UHFFFAOYSA-N 0 0 167.208 0.607 20 30 ACEDRN C#CCNC(=O)c1cccc(C)n1 32909377 166022111 /nfs/dbraw/zinc/02/21/11/166022111.db2.gz KXXPNYJJKHVXMC-UHFFFAOYSA-N 0 0 174.203 0.753 20 30 ACEDRN C#CCNC(=O)c1ccc(N)c(C)c1 19425558 166022312 /nfs/dbraw/zinc/02/23/12/166022312.db2.gz BRSRNKSOYIYYTM-UHFFFAOYSA-N 0 0 188.230 0.940 20 30 ACEDRN C#CCNC(=O)c1ccc([N+](=O)[O-])[nH]1 41661635 166022376 /nfs/dbraw/zinc/02/23/76/166022376.db2.gz MPUITMUOQLJWGM-UHFFFAOYSA-N 0 0 193.162 0.286 20 30 ACEDRN C#CCNC(=O)c1cccc(N)c1 19802793 166022425 /nfs/dbraw/zinc/02/24/25/166022425.db2.gz NRLWNDSRBOMZDM-UHFFFAOYSA-N 0 0 174.203 0.632 20 30 ACEDRN C#CCNC(=O)c1ccc(C)c(N)c1 19478186 166022511 /nfs/dbraw/zinc/02/25/11/166022511.db2.gz QRCNJCFUCZEILZ-UHFFFAOYSA-N 0 0 188.230 0.940 20 30 ACEDRN C#CCNC(=O)c1snnc1C 41635263 166022603 /nfs/dbraw/zinc/02/26/03/166022603.db2.gz HUPXLNMVYLQRJA-UHFFFAOYSA-N 0 0 181.220 0.210 20 30 ACEDRN C#CCNC(C)(C)C(=O)OC 51964614 166022718 /nfs/dbraw/zinc/02/27/18/166022718.db2.gz QWAULZDVPYSRFY-UHFFFAOYSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CCNC(=O)c1ncccc1C 51813772 166022805 /nfs/dbraw/zinc/02/28/05/166022805.db2.gz ROICWHLSOMMDQI-UHFFFAOYSA-N 0 0 174.203 0.753 20 30 ACEDRN C#CCNC1(C(=O)OC)CCCC1 51964239 166023024 /nfs/dbraw/zinc/02/30/24/166023024.db2.gz HWYJHHBVPZMVOU-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCNC(=O)c1cccc(O)c1 19836516 166023122 /nfs/dbraw/zinc/02/31/22/166023122.db2.gz JHAKLUMFWSCORR-UHFFFAOYSA-N 0 0 175.187 0.755 20 30 ACEDRN C#CCNC(=O)c1ccncc1 39065480 166023237 /nfs/dbraw/zinc/02/32/37/166023237.db2.gz QVYTUBYPMBWHAI-UHFFFAOYSA-N 0 0 160.176 0.445 20 30 ACEDRN C#CCNC(=O)c1cc(C)on1 41634803 166023275 /nfs/dbraw/zinc/02/32/75/166023275.db2.gz LWHPTRWPCYMCHI-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN C#CC[NH2+][C@@H](CC)C(=O)[O-] 51963325 166024041 /nfs/dbraw/zinc/02/40/41/166024041.db2.gz PDZOJWZJOBEJBF-LURJTMIESA-N 0 0 141.170 0.072 20 30 ACEDRN C#CCNS(=O)(=O)CCCC 42011829 166024222 /nfs/dbraw/zinc/02/42/22/166024222.db2.gz KXRQJUKOTKNFCW-UHFFFAOYSA-N 0 0 175.253 0.339 20 30 ACEDRN C#CC[NH2+][C@@H](C(=O)[O-])C(C)C 35406860 166024249 /nfs/dbraw/zinc/02/42/49/166024249.db2.gz ULYONKKASZIHOK-SSDOTTSWSA-N 0 0 155.197 0.318 20 30 ACEDRN C#CC[NH2+][C@@H](C(=O)[O-])C1CC1 51963750 166025128 /nfs/dbraw/zinc/02/51/28/166025128.db2.gz AGEMMEZDBNITKB-SSDOTTSWSA-N 0 0 153.181 0.072 20 30 ACEDRN C#CCN[C@@H](C)c1nncn1C 50522422 166025148 /nfs/dbraw/zinc/02/51/48/166025148.db2.gz YUPXCOZLFJTQNF-ZETCQYMHSA-N 0 0 164.212 0.099 20 30 ACEDRN C#CCN[C@@H](C(=O)OC)[C@@H](C)CC 49826260 166025159 /nfs/dbraw/zinc/02/51/59/166025159.db2.gz KEJDAOVDBHMMCU-DTWKUNHWSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCN[C@@H](C(=O)OC)[C@H](C)CC 49826258 166025192 /nfs/dbraw/zinc/02/51/92/166025192.db2.gz KEJDAOVDBHMMCU-RKDXNWHRSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CC[NH2+][C@@H](C(=O)[O-])C(C)(C)C 51963743 166025541 /nfs/dbraw/zinc/02/55/41/166025541.db2.gz CFLPSDAXHFDUSU-ZETCQYMHSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CC[NH2+][C@H](C(=O)[O-])C1CC1 51963748 166025955 /nfs/dbraw/zinc/02/59/55/166025955.db2.gz AGEMMEZDBNITKB-ZETCQYMHSA-N 0 0 153.181 0.072 20 30 ACEDRN C#CC[NH2+][C@H](C(=O)[O-])C(C)(C)C 51963741 166025957 /nfs/dbraw/zinc/02/59/57/166025957.db2.gz CFLPSDAXHFDUSU-SSDOTTSWSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CCNc1ccc(C(N)=O)cc1 34335434 166026116 /nfs/dbraw/zinc/02/61/16/166026116.db2.gz ZLCFGDDDSPGIGB-UHFFFAOYSA-N 0 0 174.203 0.831 20 30 ACEDRN C#CCN[C@H](C(=O)OC)[C@@H](C)CC 49826256 166026174 /nfs/dbraw/zinc/02/61/74/166026174.db2.gz KEJDAOVDBHMMCU-IUCAKERBSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCN[C@H](C)c1nncn1C 50522425 166026254 /nfs/dbraw/zinc/02/62/54/166026254.db2.gz YUPXCOZLFJTQNF-SSDOTTSWSA-N 0 0 164.212 0.099 20 30 ACEDRN C#CCNc1ccc(C#N)cn1 19474299 166026310 /nfs/dbraw/zinc/02/63/10/166026310.db2.gz UAVYATZWZHDEJJ-UHFFFAOYSA-N 0 0 157.176 0.998 20 30 ACEDRN C#CC[NH2+][C@](C)(C(=O)[O-])C1CC1 41730936 166026608 /nfs/dbraw/zinc/02/66/08/166026608.db2.gz XHQSOAYNPINGCI-VIFPVBQESA-N 0 0 167.208 0.463 20 30 ACEDRN C#CC[NH2+][C@H](CC)C(=O)[O-] 51963327 166026802 /nfs/dbraw/zinc/02/68/02/166026802.db2.gz PDZOJWZJOBEJBF-ZCFIWIBFSA-N 0 0 141.170 0.072 20 30 ACEDRN C#CC[NH2+][C@@](C)(CC)C(=O)[O-] 41730505 166026815 /nfs/dbraw/zinc/02/68/15/166026815.db2.gz ANQYSRHRAJIWCG-QMMMGPOBSA-N 0 0 155.197 0.463 20 30 ACEDRN C#CCN[C@H](C(=O)OC)[C@H](C)CC 49826255 166026833 /nfs/dbraw/zinc/02/68/33/166026833.db2.gz KEJDAOVDBHMMCU-BDAKNGLRSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CC[NH2+][C@H](C(=O)[O-])C(C)C 35406858 166026959 /nfs/dbraw/zinc/02/69/59/166026959.db2.gz ULYONKKASZIHOK-ZETCQYMHSA-N 0 0 155.197 0.318 20 30 ACEDRN C#CC[NH2+][C@](C)(CC)C(=O)[O-] 41730509 166026983 /nfs/dbraw/zinc/02/69/83/166026983.db2.gz ANQYSRHRAJIWCG-MRVPVSSYSA-N 0 0 155.197 0.463 20 30 ACEDRN C#CCNc1c([N+](=O)[O-])ncn1C 48935972 166027239 /nfs/dbraw/zinc/02/72/39/166027239.db2.gz AZXIPLPETRVXCS-UHFFFAOYSA-N 0 0 180.167 0.373 20 30 ACEDRN C#CCNc1cc(C)ncn1 50522629 166027286 /nfs/dbraw/zinc/02/72/86/166027286.db2.gz DNBGKEOOMJYEKC-UHFFFAOYSA-N 0 0 147.181 0.830 20 30 ACEDRN C#CCNc1c([N+](=O)[O-])c(C)nn1C 50522615 166027429 /nfs/dbraw/zinc/02/74/29/166027429.db2.gz KWUUILSIAXPQFU-UHFFFAOYSA-N 0 0 194.194 0.682 20 30 ACEDRN C#CC[NH2+][C@@](C)(C(=O)[O-])C1CC1 41730931 166027620 /nfs/dbraw/zinc/02/76/20/166027620.db2.gz XHQSOAYNPINGCI-SECBINFHSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CCNc1ncnc2c1cnn2C 50522544 166028188 /nfs/dbraw/zinc/02/81/88/166028188.db2.gz LPJSIOUEZBYIMV-UHFFFAOYSA-N 0 0 187.206 0.408 20 30 ACEDRN C#CCNc1ccc(C)nn1 50522640 166028237 /nfs/dbraw/zinc/02/82/37/166028237.db2.gz JFMQMHMUNSANMZ-UHFFFAOYSA-N 0 0 147.181 0.830 20 30 ACEDRN C#CCNc1ncc([N+](=O)[O-])cn1 50522643 166028364 /nfs/dbraw/zinc/02/83/64/166028364.db2.gz NZYGFJHXIGZIAP-UHFFFAOYSA-N 0 0 178.151 0.430 20 30 ACEDRN C#CCNc1nccc(C)n1 33404273 166028368 /nfs/dbraw/zinc/02/83/68/166028368.db2.gz TVRNSUXKPLWJCB-UHFFFAOYSA-N 0 0 147.181 0.830 20 30 ACEDRN C#CCNc1ncccc1C#N 19513142 166028489 /nfs/dbraw/zinc/02/84/89/166028489.db2.gz GQIYMUQDNPAILQ-UHFFFAOYSA-N 0 0 157.176 0.998 20 30 ACEDRN C#CCNc1nccn(CC)c1=O 61766327 166028598 /nfs/dbraw/zinc/02/85/98/166028598.db2.gz XUGADRUYTLKLTG-UHFFFAOYSA-N 0 0 177.207 0.308 20 30 ACEDRN C#CCOc1ccc(C(N)=O)cc1 8570419 166029188 /nfs/dbraw/zinc/02/91/88/166029188.db2.gz QYYCVMYAGCAAKW-UHFFFAOYSA-N 0 0 175.187 0.798 20 30 ACEDRN C#CCSCC(=O)OC 41634490 166030605 /nfs/dbraw/zinc/03/06/05/166030605.db2.gz IUEFOJYLSYTRIA-UHFFFAOYSA-N 0 0 144.195 0.526 20 30 ACEDRN C#CCSCC(=O)OCC 39017358 166030756 /nfs/dbraw/zinc/03/07/56/166030756.db2.gz NGEIWCYJRGDYEJ-UHFFFAOYSA-N 0 0 158.222 0.916 20 30 ACEDRN C#CCSc1nncn1C 33784696 166031436 /nfs/dbraw/zinc/03/14/36/166031436.db2.gz RRDPHIUFORHWCS-UHFFFAOYSA-N 0 0 153.210 0.540 20 30 ACEDRN C#CCSc1n[nH]c(C)n1 39074196 166031537 /nfs/dbraw/zinc/03/15/37/166031537.db2.gz RQCXUAQPEWWPFG-UHFFFAOYSA-N 0 0 153.210 0.838 20 30 ACEDRN C#CC[C@@H]1CCO[C@H]1O 98180376 166031584 /nfs/dbraw/zinc/03/15/84/166031584.db2.gz KUOWBGUIGQYBPL-RNFRBKRXSA-N 0 0 126.155 0.365 20 30 ACEDRN C#CC[C@@H]1CCO[C@@H]1O 98180374 166032143 /nfs/dbraw/zinc/03/21/43/166032143.db2.gz KUOWBGUIGQYBPL-RQJHMYQMSA-N 0 0 126.155 0.365 20 30 ACEDRN C#CC[C@H]1CCO[C@@H]1O 98180375 166034176 /nfs/dbraw/zinc/03/41/76/166034176.db2.gz KUOWBGUIGQYBPL-BQBZGAKWSA-N 0 0 126.155 0.365 20 30 ACEDRN C#CC[C@H]1CCO[C@H]1O 98180377 166034231 /nfs/dbraw/zinc/03/42/31/166034231.db2.gz KUOWBGUIGQYBPL-NKWVEPMBSA-N 0 0 126.155 0.365 20 30 ACEDRN C#CSC 100055701 166035663 /nfs/dbraw/zinc/03/56/63/166035663.db2.gz UKRQTFFXHDKAMD-UHFFFAOYSA-N 0 0 72.132 0.940 20 30 ACEDRN C#CCn1cccc(C)c1=O 39079733 166035791 /nfs/dbraw/zinc/03/57/91/166035791.db2.gz KJMXJXJOZZQDSD-UHFFFAOYSA-N 0 0 147.177 0.790 20 30 ACEDRN C#C[C@@]1(O)CCC[C@@H]1OC 39049608 166036437 /nfs/dbraw/zinc/03/64/37/166036437.db2.gz RIYZGTUGVQOLQT-JGVFFNPUSA-N 0 0 140.182 0.550 20 30 ACEDRN C#C[C@@H]1CCCO1 34115099 166036584 /nfs/dbraw/zinc/03/65/84/166036584.db2.gz DPVDWZKEDJNHKJ-ZCFIWIBFSA-N 0 0 96.129 0.799 20 30 in-vitro ACEDRN C#C[C@@H]1C[C@H]1C(=O)OC 39244974 166036739 /nfs/dbraw/zinc/03/67/39/166036739.db2.gz UWIXUVYYEOQGCP-PHDIDXHHSA-N 0 0 124.139 0.429 20 30 ACEDRN C#C[C@@H]1C[C@@H]1C(=O)OC 39244975 166037085 /nfs/dbraw/zinc/03/70/85/166037085.db2.gz UWIXUVYYEOQGCP-RITPCOANSA-N 0 0 124.139 0.429 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)NC 34624905 166037323 /nfs/dbraw/zinc/03/73/23/166037323.db2.gz SDOOIFXKEFJMJN-LURJTMIESA-N 0 0 140.186 0.279 20 30 ACEDRN C#C[C@@]1(O)CCC[C@H]1OC 39049610 166037353 /nfs/dbraw/zinc/03/73/53/166037353.db2.gz RIYZGTUGVQOLQT-HTQZYQBOSA-N 0 0 140.182 0.550 20 30 ACEDRN C#C[C@@H]1OC(=O)NC1(C)C 39049463 166037636 /nfs/dbraw/zinc/03/76/36/166037636.db2.gz CBULWJGDKVZSSR-YFKPBYRVSA-N 0 0 139.154 0.507 20 30 ACEDRN C#C[C@@H](O)c1nccs1 39134677 166037700 /nfs/dbraw/zinc/03/77/00/166037700.db2.gz YSRVARAVPCSBHO-RXMQYKEDSA-N 0 0 139.179 0.810 20 30 ACEDRN C#C[C@@H]1C[C@H]1CO 144458422 166037757 /nfs/dbraw/zinc/03/77/57/166037757.db2.gz LKUCMEHIFVXSGA-RITPCOANSA-N 0 0 96.129 0.248 20 30 ACEDRN C#C[C@@H]1COC(C)(C)O1 34307047 166038271 /nfs/dbraw/zinc/03/82/71/166038271.db2.gz GPNBPQQQZHDRMZ-ZCFIWIBFSA-N 0 0 126.155 0.771 20 30 ACEDRN C#C[C@H](O)CNC(=O)OC(C)(C)C 261507103 166038486 /nfs/dbraw/zinc/03/84/86/166038486.db2.gz FGJPUKFCHBYWKB-ZETCQYMHSA-N 0 0 185.223 0.505 20 30 ACEDRN C#C[C@H](O)c1nccs1 39134676 166038815 /nfs/dbraw/zinc/03/88/15/166038815.db2.gz YSRVARAVPCSBHO-YFKPBYRVSA-N 0 0 139.179 0.810 20 30 ACEDRN C#C[C@H]1C[C@@H]1C(=O)OC 39244973 166038960 /nfs/dbraw/zinc/03/89/60/166038960.db2.gz UWIXUVYYEOQGCP-WDSKDSINSA-N 0 0 124.139 0.429 20 30 ACEDRN C#C[C@H]1CCCO1 34115100 166039160 /nfs/dbraw/zinc/03/91/60/166039160.db2.gz DPVDWZKEDJNHKJ-LURJTMIESA-N 0 0 96.129 0.799 20 30 in-vitro ACEDRN C#C[C@H]1OC(=O)NC1(C)C 39049465 166039224 /nfs/dbraw/zinc/03/92/24/166039224.db2.gz CBULWJGDKVZSSR-RXMQYKEDSA-N 0 0 139.154 0.507 20 30 ACEDRN C#Cc1cc[nH]c1 34489338 166040522 /nfs/dbraw/zinc/04/05/22/166040522.db2.gz RLXKOXAWZXUMTP-UHFFFAOYSA-N 0 0 91.113 0.996 20 30 ACEDRN C#Cc1cc(CO)ccc1N 98177887 166040793 /nfs/dbraw/zinc/04/07/93/166040793.db2.gz ATXMNKDHBORUCF-UHFFFAOYSA-N 0 0 147.177 0.742 20 30 ACEDRN C#Cc1c(C)nn(C)c1N 95884121 166041457 /nfs/dbraw/zinc/04/14/57/166041457.db2.gz NGNHRVCREYXWFV-UHFFFAOYSA-N 0 0 135.170 0.292 20 30 ACEDRN C#Cc1c(C)noc1N 95884122 166041917 /nfs/dbraw/zinc/04/19/17/166041917.db2.gz ABEQMNRSTCCIHJ-UHFFFAOYSA-N 0 0 122.127 0.547 20 30 ACEDRN C#Cc1cc(O)ccc1N 98209734 166041944 /nfs/dbraw/zinc/04/19/44/166041944.db2.gz KWAVJRAWTNPFGT-UHFFFAOYSA-N 0 0 133.150 0.956 20 30 ACEDRN C#Cc1ccc2c(c1)CCNC2=O 98177962 166042348 /nfs/dbraw/zinc/04/23/48/166042348.db2.gz FQBODSWDTZFTRJ-UHFFFAOYSA-N 0 0 171.199 0.954 20 30 ACEDRN C#Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1 72191024 166042566 /nfs/dbraw/zinc/04/25/66/166042566.db2.gz JYXXQKZZVKQAGK-VIFPVBQESA-N 0 0 175.187 0.752 20 30 ACEDRN C#Cc1cccc(CC(N)=O)c1 59316750 166042613 /nfs/dbraw/zinc/04/26/13/166042613.db2.gz HWDZSEPIUWDTET-UHFFFAOYSA-N 0 0 159.188 0.696 20 30 ACEDRN C#Cc1ncc(C(=O)OC)cn1 95761588 166043340 /nfs/dbraw/zinc/04/33/40/166043340.db2.gz GNNVHANXZCGAJK-UHFFFAOYSA-N 0 0 162.148 0.245 20 30 ACEDRN C#Cc1cncc(OC)n1 95761590 166043733 /nfs/dbraw/zinc/04/37/33/166043733.db2.gz AHSIAHVNSNWTBX-UHFFFAOYSA-N 0 0 134.138 0.467 20 30 ACEDRN C#Cc1ncccc1[N+](=O)[O-] 208329120 166044076 /nfs/dbraw/zinc/04/40/76/166044076.db2.gz GFYMLVNPIRJVIR-UHFFFAOYSA-N 0 0 148.121 0.971 20 30 ACEDRN C#Cc1nccn1C 20446281 166044401 /nfs/dbraw/zinc/04/44/01/166044401.db2.gz BDHWWGOWOGACLG-UHFFFAOYSA-N 0 0 106.128 0.401 20 30 in-vitro ACEDRN C#Cc1ncc(C)cn1 95642448 166044464 /nfs/dbraw/zinc/04/44/64/166044464.db2.gz ZDVLJTIAKJAHJF-UHFFFAOYSA-N 0 0 118.139 0.766 20 30 ACEDRN C#Cc1cnccc1C=O 71864042 166044586 /nfs/dbraw/zinc/04/45/86/166044586.db2.gz SCYSVFOTYOCVSA-UHFFFAOYSA-N 0 0 131.134 0.875 20 30 ACEDRN C#Cc1ncccc1C(=O)OC 98179911 166044959 /nfs/dbraw/zinc/04/49/59/166044959.db2.gz TZTNLAMAYIZDMU-UHFFFAOYSA-N 0 0 161.160 0.850 20 30 ACEDRN C#Cc1ncccc1C#N 39048960 166044983 /nfs/dbraw/zinc/04/49/83/166044983.db2.gz ZTUNLKWJKLXKJN-UHFFFAOYSA-N 0 0 128.134 0.935 20 30 ACEDRN C#Cc1cncc(C#C)n1 39048943 166044993 /nfs/dbraw/zinc/04/49/93/166044993.db2.gz FPPODGWAYJTUFO-UHFFFAOYSA-N 0 0 128.134 0.439 20 30 ACEDRN C#Cc1ncc(F)cn1 95616494 166045000 /nfs/dbraw/zinc/04/50/00/166045000.db2.gz AWFTZHFGYONNSV-UHFFFAOYSA-N 0 0 122.102 0.597 20 30 ACEDRN C#Cc1cnc2[nH]cnc2c1 67175999 166045044 /nfs/dbraw/zinc/04/50/44/166045044.db2.gz YPNIXMJEIIWTKT-UHFFFAOYSA-N 0 0 143.149 0.939 20 30 ACEDRN C#Cc1ncccc1N 209820902 166045070 /nfs/dbraw/zinc/04/50/70/166045070.db2.gz SFZCMKJLVRSWTN-UHFFFAOYSA-N 0 0 118.139 0.645 20 30 ACEDRN C#Cc1ncccc1O 34411954 166045277 /nfs/dbraw/zinc/04/52/77/166045277.db2.gz LWGYRZTZPDNIFT-UHFFFAOYSA-N 0 0 119.123 0.769 20 30 ACEDRN C#Cc1cnc(C)nc1 95761577 166045349 /nfs/dbraw/zinc/04/53/49/166045349.db2.gz LHWRETGSZBTVAG-UHFFFAOYSA-N 0 0 118.139 0.766 20 30 ACEDRN C/C(=N\N)c1cnccn1 59834710 166053033 /nfs/dbraw/zinc/05/30/33/166053033.db2.gz PIJIICDDLHBJPF-BJMVGYQFSA-N 0 0 136.158 0.159 20 30 in-vitro ACEDRN C/C(=N\O)c1ccnnc1 91356151 166053744 /nfs/dbraw/zinc/05/37/44/166053744.db2.gz VZLVCKCREOIMDC-WEVVVXLNSA-N 0 0 137.142 0.675 20 30 ACEDRN C/C(=N\O)c1cnn(C)c1 100268408 166055742 /nfs/dbraw/zinc/05/57/42/166055742.db2.gz NMPHMNPSFXFAKB-VMPITWQZSA-N 0 0 139.158 0.618 20 30 ACEDRN C/C(=N\O)c1cnccn1 1384442 166056251 /nfs/dbraw/zinc/05/62/51/166056251.db2.gz PGKUDCNZFWEAFG-WEVVVXLNSA-N 0 0 137.142 0.675 20 30 ACEDRN CNC(NCCCCC(=O)[O-])=[NH+]C 104502383 166069965 /nfs/dbraw/zinc/06/99/65/166069965.db2.gz RJRBDYNVMMRCOB-UHFFFAOYSA-N 0 0 187.243 0.036 20 30 ACEDRN CNC(=O)c1cccc(C(=O)NC)n1 59448191 166070692 /nfs/dbraw/zinc/07/06/92/166070692.db2.gz YZJROGUMTXFOFL-UHFFFAOYSA-N 0 0 193.206 0.950 20 30 ACEDRN C1C[C@@H](C[C@H]2CO2)CO1 97053887 166102511 /nfs/dbraw/zinc/10/25/11/166102511.db2.gz CCHGUUKAIHWRKR-BQBZGAKWSA-N 0 0 128.171 0.812 20 30 in-vitro ACEDRN C1C[C@@H](C[C@@H]2CO2)CO1 97053879 166103203 /nfs/dbraw/zinc/10/32/03/166103203.db2.gz CCHGUUKAIHWRKR-NKWVEPMBSA-N 0 0 128.171 0.812 20 30 in-vitro ACEDRN C1C[C@H](C[C@@H]2CO2)CO1 97053883 166107549 /nfs/dbraw/zinc/10/75/49/166107549.db2.gz CCHGUUKAIHWRKR-RNFRBKRXSA-N 0 0 128.171 0.812 20 30 in-vitro ACEDRN C1C[C@H](C[C@H]2CO2)CO1 97053893 166107690 /nfs/dbraw/zinc/10/76/90/166107690.db2.gz CCHGUUKAIHWRKR-RQJHMYQMSA-N 0 0 128.171 0.812 20 30 in-vitro ACEDRN C=C(C(C)=O)C(=O)OC 39299474 166111954 /nfs/dbraw/zinc/11/19/54/166111954.db2.gz OJSYSSUGQXWWRE-UHFFFAOYSA-N 0 0 128.127 0.305 20 30 ACEDRN C=C(C)C(=O)OC[C@@H](O)CC 6357940 166114935 /nfs/dbraw/zinc/11/49/35/166114935.db2.gz IEVADDDOVGMCSI-ZETCQYMHSA-N 0 0 158.197 0.877 20 30 ACEDRN C=C(C)C(=O)OC[C@H](O)CC 6358642 166115372 /nfs/dbraw/zinc/11/53/72/166115372.db2.gz IEVADDDOVGMCSI-SSDOTTSWSA-N 0 0 158.197 0.877 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H]1CCC(=O)N1 334179906 166116022 /nfs/dbraw/zinc/11/60/22/166116022.db2.gz BHBZXNQXYYDAPP-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(C)C[N@H+](C)CCC(=O)[O-] 37932801 166116160 /nfs/dbraw/zinc/11/61/60/166116160.db2.gz MIRCNXJVMNKJAN-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=C(C)CC[C@@H]([NH3+])C(=O)[O-] 1573564 166116453 /nfs/dbraw/zinc/11/64/53/166116453.db2.gz OYGZAERTQAIZGU-ZCFIWIBFSA-N 0 0 143.186 0.755 20 30 ACEDRN C=C(C)CN(C)C(=O)c1cn(C)nn1 335107904 166116736 /nfs/dbraw/zinc/11/67/36/166116736.db2.gz NLONKESFCZRXFS-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN C=C(C)C[N@@H+](C)CC(=O)[O-] 35305613 166117094 /nfs/dbraw/zinc/11/70/94/166117094.db2.gz FEJZCSLMPSZXLZ-UHFFFAOYSA-N 0 0 143.186 0.579 20 30 ACEDRN C=C(C)C[N@@H+](C)[C@@H](C)C(=O)[O-] 54069914 166117106 /nfs/dbraw/zinc/11/71/06/166117106.db2.gz YVROJDACKDBGEG-ZETCQYMHSA-N 0 0 157.213 0.967 20 30 ACEDRN C=C(C)CN(C)CC(=O)OC 49900394 166117158 /nfs/dbraw/zinc/11/71/58/166117158.db2.gz YXOFLWULISGDMT-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C=C(C)CC[C@H]([NH3+])C(=O)[O-] 5158296 166117265 /nfs/dbraw/zinc/11/72/65/166117265.db2.gz OYGZAERTQAIZGU-LURJTMIESA-N 0 0 143.186 0.755 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H]1CCC(=O)N1 334179914 166117608 /nfs/dbraw/zinc/11/76/08/166117608.db2.gz BHBZXNQXYYDAPP-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(C)C[N@@H+](C)[C@H](C)C(=O)[O-] 54069916 166118096 /nfs/dbraw/zinc/11/80/96/166118096.db2.gz YVROJDACKDBGEG-SSDOTTSWSA-N 0 0 157.213 0.967 20 30 ACEDRN C=C(C)CN1CCS(=O)(=O)CC1 335890436 166118371 /nfs/dbraw/zinc/11/83/71/166118371.db2.gz MINWOIDSVBGXOA-UHFFFAOYSA-N 0 0 189.280 0.293 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CC(=O)N(C)C1 160664633 166118418 /nfs/dbraw/zinc/11/84/18/166118418.db2.gz OVEHACSFSXXIGK-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)N1CCO[C@H](C)C1 334195564 166118474 /nfs/dbraw/zinc/11/84/74/166118474.db2.gz JRTCCJZKDGELTB-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C=C(C)CNC(=O)c1cn[nH]c1 160667136 166118584 /nfs/dbraw/zinc/11/85/84/166118584.db2.gz NZRXJKBSZNYWIX-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCOC1 160665783 166119023 /nfs/dbraw/zinc/11/90/23/166119023.db2.gz XDYXURSFGBGCDS-QMMMGPOBSA-N 0 0 169.224 0.715 20 30 ACEDRN C=C(C)CNC(=O)c1cnccn1 160660455 166119145 /nfs/dbraw/zinc/11/91/45/166119145.db2.gz YITXRALLAIRVEI-UHFFFAOYSA-N 0 0 177.207 0.783 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCOC1 160665650 166119280 /nfs/dbraw/zinc/11/92/80/166119280.db2.gz XDYXURSFGBGCDS-MRVPVSSYSA-N 0 0 169.224 0.715 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CC(=O)N(C)C1 160664777 166119298 /nfs/dbraw/zinc/11/92/98/166119298.db2.gz OVEHACSFSXXIGK-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)N1CCO[C@@H](C)C1 334195565 166119378 /nfs/dbraw/zinc/11/93/78/166119378.db2.gz JRTCCJZKDGELTB-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=C(C)C[N@@H+]1CCC[C@H]2C(=O)NC[C@H]21 335723099 166119400 /nfs/dbraw/zinc/11/94/00/166119400.db2.gz ZILCVNMFGMXRSS-NXEZZACHSA-N 0 0 194.278 0.773 20 30 ACEDRN C=C(C)CN1CCO[C@@H](C(=O)[O-])C1 43703892 166119794 /nfs/dbraw/zinc/11/97/94/166119794.db2.gz JCTWTHQLKBHTBE-MRVPVSSYSA-N 0 0 185.223 0.348 20 30 ACEDRN C=C(C)C[N@@H+]1CC[C@H](C(=O)[O-])C1 62134130 166120042 /nfs/dbraw/zinc/12/00/42/166120042.db2.gz VTBXYGKGQRQTTH-QMMMGPOBSA-N 0 0 169.224 0.969 20 30 ACEDRN C=C(C)C[N@@H+]1CC[C@@H](C(=O)[O-])C1 62134131 166120051 /nfs/dbraw/zinc/12/00/51/166120051.db2.gz VTBXYGKGQRQTTH-MRVPVSSYSA-N 0 0 169.224 0.969 20 30 ACEDRN C=C(C)CNC(=O)c1csnn1 160664355 166120112 /nfs/dbraw/zinc/12/01/12/166120112.db2.gz VZSXFPBZTIDOSM-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN C=C(C)C[N@@H+](CC)CC(=O)[O-] 37979980 166120121 /nfs/dbraw/zinc/12/01/21/166120121.db2.gz FBYNIZKKJJKZEW-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=C(C)CNC(=S)NCCOC 47864530 166120128 /nfs/dbraw/zinc/12/01/28/166120128.db2.gz AWITZXCKVHTRDS-UHFFFAOYSA-N 0 0 188.296 0.673 20 30 ACEDRN C=C(C)CN1CCO[C@H](C(=O)[O-])C1 43703890 166120726 /nfs/dbraw/zinc/12/07/26/166120726.db2.gz JCTWTHQLKBHTBE-QMMMGPOBSA-N 0 0 185.223 0.348 20 30 ACEDRN C=C(C)C[NH+]1CCN(CC(=O)[O-])CC1 35680496 166120831 /nfs/dbraw/zinc/12/08/31/166120831.db2.gz CWNYCORSFCAKAO-UHFFFAOYSA-N 0 0 198.266 0.265 20 30 ACEDRN C=C(C)CNC(=O)c1cccc(=O)[nH]1 232450550 166120988 /nfs/dbraw/zinc/12/09/88/166120988.db2.gz JCYMENVAXUOARM-UHFFFAOYSA-N 0 0 192.218 0.681 20 30 ACEDRN C=C(C)CNC(=O)N1CCOCC1 160652108 166120998 /nfs/dbraw/zinc/12/09/98/166120998.db2.gz JCAMTYCMWGJKRG-UHFFFAOYSA-N 0 0 184.239 0.604 20 30 ACEDRN C=C(C)CN1C(=O)NC(C)(C)C1=O 196095449 166121161 /nfs/dbraw/zinc/12/11/61/166121161.db2.gz XRVYLXLMFOSFHH-UHFFFAOYSA-N 0 0 182.223 0.893 20 30 ACEDRN C=C(C)CNC(=O)N1CCOC[C@@H]1C 334691531 166121185 /nfs/dbraw/zinc/12/11/85/166121185.db2.gz DWKFUVRDIIGRKF-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=C(C)C[N@@H+](CCOC)CC(=O)[O-] 49607210 166121549 /nfs/dbraw/zinc/12/15/49/166121549.db2.gz POERCGMWBYWVNQ-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C=C(C)Cn1cc(CO)nn1 62315557 166127156 /nfs/dbraw/zinc/12/71/56/166127156.db2.gz RIVNMYIGZNGKGE-UHFFFAOYSA-N 0 0 153.185 0.347 20 30 ACEDRN C=C(C)Cn1ncsc1=O 306522820 166127182 /nfs/dbraw/zinc/12/71/82/166127182.db2.gz QNUNVTUUXIHKFD-UHFFFAOYSA-N 0 0 156.210 0.881 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)NC 336153007 166129495 /nfs/dbraw/zinc/12/94/95/166129495.db2.gz NIQRAKZDKLZOLA-BDAKNGLRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)NC 336153009 166130046 /nfs/dbraw/zinc/13/00/46/166130046.db2.gz NIQRAKZDKLZOLA-IUCAKERBSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(C)[C@H]1OCC[C@@H]1CNC(=O)NC 336153010 166131441 /nfs/dbraw/zinc/13/14/41/166131441.db2.gz NIQRAKZDKLZOLA-RKDXNWHRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(C)[C@H]1OCC[C@H]1CNC(=O)NC 336153008 166132529 /nfs/dbraw/zinc/13/25/29/166132529.db2.gz NIQRAKZDKLZOLA-DTWKUNHWSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(CC)C[C@@H]([NH3+])C(=O)[O-] 13354895 166133689 /nfs/dbraw/zinc/13/36/89/166133689.db2.gz NOPOVNWVHYQBOB-ZCFIWIBFSA-N 0 0 143.186 0.755 20 30 ACEDRN C=C(CC)C[C@H]([NH3+])C(=O)[O-] 13354891 166134294 /nfs/dbraw/zinc/13/42/94/166134294.db2.gz NOPOVNWVHYQBOB-LURJTMIESA-N 0 0 143.186 0.755 20 30 ACEDRN N#CCC(=O)NC1CC=CC1 133066682 343911469 /nfs/dbraw/zinc/91/14/69/343911469.db2.gz MGKRAYDLDSHGSM-UHFFFAOYSA-N 0 0 150.181 0.735 20 30 ACEDRN C=C(Cl)C[C@H](N)C(=O)OC 75545899 166135270 /nfs/dbraw/zinc/13/52/70/166135270.db2.gz VCVAKYAAHLHCKO-YFKPBYRVSA-N 0 0 163.604 0.629 20 30 ACEDRN C=C(Cl)C[NH2+][C@@H](C)C(=O)[O-] 35388926 166135424 /nfs/dbraw/zinc/13/54/24/166135424.db2.gz RZMFCESGJURWHQ-YFKPBYRVSA-N 0 0 163.604 0.802 20 30 ACEDRN C=C(Cl)CN(C)CC(=O)OC 49900416 166136282 /nfs/dbraw/zinc/13/62/82/166136282.db2.gz ZEIOMTTZNZCHBY-UHFFFAOYSA-N 0 0 177.631 0.844 20 30 ACEDRN C=C(Cl)CN(CCO)CCO 49753708 166136670 /nfs/dbraw/zinc/13/66/70/166136670.db2.gz VFVYEWRHPTXSBR-UHFFFAOYSA-N 0 0 179.647 0.026 20 30 ACEDRN C=C(Cl)C[C@@H](N)C(=O)OC 75545897 166137546 /nfs/dbraw/zinc/13/75/46/166137546.db2.gz VCVAKYAAHLHCKO-RXMQYKEDSA-N 0 0 163.604 0.629 20 30 ACEDRN C=C(Cl)C[NH2+][C@H](C)C(=O)[O-] 35388927 166138057 /nfs/dbraw/zinc/13/80/57/166138057.db2.gz RZMFCESGJURWHQ-RXMQYKEDSA-N 0 0 163.604 0.802 20 30 ACEDRN C=C1CCOC1 36455662 166146089 /nfs/dbraw/zinc/14/60/89/166146089.db2.gz TXBFKXDFIPFHAV-UHFFFAOYSA-N 0 0 84.118 0.963 20 30 ACEDRN C=C1CCCNC1=O 38338290 166146663 /nfs/dbraw/zinc/14/66/63/166146663.db2.gz XFXHSJFUZPNEME-UHFFFAOYSA-N 0 0 111.144 0.453 20 30 ACEDRN C=C1CCN(C(=O)[C@@H](C)O)CC1 307561168 166147801 /nfs/dbraw/zinc/14/78/01/166147801.db2.gz ISYUFLSPSZDVIS-MRVPVSSYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C1CCN(CC(=O)N(C)C)CC1 306507986 166147862 /nfs/dbraw/zinc/14/78/62/166147862.db2.gz ZYHFLKDKQIJQEE-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=C1C[C@@H]1C[C@H]([NH3+])C(=O)[O-] 3876008 166150007 /nfs/dbraw/zinc/15/00/07/166150007.db2.gz OOJZCXFXPZGUBJ-RITPCOANSA-N 0 0 141.170 0.365 20 30 endogenous,in-man ACEDRN COC(C)(C)CNC(=O)[C@H](C)C#N 133074930 343911548 /nfs/dbraw/zinc/91/15/48/343911548.db2.gz MNHDRHWULGVRHV-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CC(=O)N[C@]1(C#N)CCSC1 36334973 166156044 /nfs/dbraw/zinc/15/60/44/166156044.db2.gz FDXIUSLUTDAEIC-QMMMGPOBSA-N 0 0 182.248 0.688 20 30 ACEDRN C=CC(=O)N[C@@]1(C#N)CCSC1 36334974 166157470 /nfs/dbraw/zinc/15/74/70/166157470.db2.gz FDXIUSLUTDAEIC-MRVPVSSYSA-N 0 0 182.248 0.688 20 30 ACEDRN C=CCC(=O)CNC(=O)OCC 95831092 166163316 /nfs/dbraw/zinc/16/33/16/166163316.db2.gz JYGHBOKKIJVJSM-UHFFFAOYSA-N 0 0 171.196 0.878 20 30 ACEDRN C=CCC(C)(C)C(=O)N1CC(O)C1 335900995 166165121 /nfs/dbraw/zinc/16/51/21/166165121.db2.gz OTWJCUZSCHFLJN-UHFFFAOYSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCOCCNC(=O)OC 39139178 166166312 /nfs/dbraw/zinc/16/63/12/166166312.db2.gz UTBUUHZLUIHHMJ-UHFFFAOYSA-N 0 0 173.212 0.935 20 30 ACEDRN C=CCCOCC(=O)OC 20519084 166167005 /nfs/dbraw/zinc/16/70/05/166167005.db2.gz LYKMAISAMNXNCS-UHFFFAOYSA-N 0 0 144.170 0.752 20 30 ACEDRN C=CCCN1CCCS1(=O)=O 306511681 166167898 /nfs/dbraw/zinc/16/78/98/166167898.db2.gz NTZSCEKTYBNEGZ-UHFFFAOYSA-N 0 0 175.253 0.598 20 30 ACEDRN C=CCCN1C(=O)CCC1=O 39220382 166167925 /nfs/dbraw/zinc/16/79/25/166167925.db2.gz YOPUGQMPAUYNHI-UHFFFAOYSA-N 0 0 153.181 0.712 20 30 ACEDRN C=CCCN1C(=O)NC(C)(C)C1=O 238256322 166167987 /nfs/dbraw/zinc/16/79/87/166167987.db2.gz LPEMPEJYJJYCLB-UHFFFAOYSA-N 0 0 182.223 0.893 20 30 ACEDRN C=CCCN1CCS(=O)(=O)CC1 307558209 166168335 /nfs/dbraw/zinc/16/83/35/166168335.db2.gz VWUXUCWRJTWYGH-UHFFFAOYSA-N 0 0 189.280 0.293 20 30 ACEDRN C=CCCN1C(=O)[C@H]2CCCN2C1=O 335898471 166168341 /nfs/dbraw/zinc/16/83/41/166168341.db2.gz KDEVGFKYEAMYPP-MRVPVSSYSA-N 0 0 194.234 0.989 20 30 ACEDRN C=CCCN1C(=O)[C@@H]2CCCN2C1=O 335898472 166168521 /nfs/dbraw/zinc/16/85/21/166168521.db2.gz KDEVGFKYEAMYPP-QMMMGPOBSA-N 0 0 194.234 0.989 20 30 ACEDRN C=CC[N@@H+](C)CC(=O)[O-] 35304315 166171278 /nfs/dbraw/zinc/17/12/78/166171278.db2.gz HSYUBISIQADVLB-UHFFFAOYSA-N 0 0 129.159 0.189 20 30 ACEDRN C=CC[N@@H+](C)C[C@H](C)C(=O)[O-] 42704827 166171460 /nfs/dbraw/zinc/17/14/60/166171460.db2.gz GVUJCXRIZVSUHD-ZETCQYMHSA-N 0 0 157.213 0.825 20 30 ACEDRN C=CC[N@@H+](C)C[C@@H](C)C(=O)[O-] 42704830 166171549 /nfs/dbraw/zinc/17/15/49/166171549.db2.gz GVUJCXRIZVSUHD-SSDOTTSWSA-N 0 0 157.213 0.825 20 30 ACEDRN C=CC[N@@H+](C)[C@H](CC)C(=O)[O-] 44620409 166171725 /nfs/dbraw/zinc/17/17/25/166171725.db2.gz GYNUJCBUEPRWOS-SSDOTTSWSA-N 0 0 157.213 0.967 20 30 ACEDRN C=CCN(CC)CC(=O)OC 49947594 166172131 /nfs/dbraw/zinc/17/21/31/166172131.db2.gz GFYUXWWVKGSLCF-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C=CC[N@H+](CC)CCC(=O)[O-] 38024591 166172284 /nfs/dbraw/zinc/17/22/84/166172284.db2.gz RCXITBPEMWYVJO-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=CC[N@@H+](CC)CC(=O)[O-] 38017738 166172458 /nfs/dbraw/zinc/17/24/58/166172458.db2.gz ZVSLRGARKYPXMA-UHFFFAOYSA-N 0 0 143.186 0.579 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCNC(=O)C1 335718020 166172571 /nfs/dbraw/zinc/17/25/71/166172571.db2.gz LHOHQROMHOGPMT-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CC[N@@H+](C)[C@@H](CC)C(=O)[O-] 44620406 166172734 /nfs/dbraw/zinc/17/27/34/166172734.db2.gz GYNUJCBUEPRWOS-ZETCQYMHSA-N 0 0 157.213 0.967 20 30 ACEDRN C=CC[N@@H+](C)C(C)(C)C(=O)[O-] 61172442 166172964 /nfs/dbraw/zinc/17/29/64/166172964.db2.gz NNOMBGDCLUWLGQ-UHFFFAOYSA-N 0 0 157.213 0.967 20 30 ACEDRN C=CC[N@H+](C)CCC(=O)[O-] 38000627 166173065 /nfs/dbraw/zinc/17/30/65/166173065.db2.gz YSFCJMIHASAPAI-UHFFFAOYSA-N 0 0 143.186 0.579 20 30 ACEDRN C=CCN(C)CC(=O)OCC 49948295 166173398 /nfs/dbraw/zinc/17/33/98/166173398.db2.gz OFDYNIRENYEZIX-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C=CCN(CC=C)CC(N)=O 32016250 166173454 /nfs/dbraw/zinc/17/34/54/166173454.db2.gz ISBMBYOMUXFKHD-UHFFFAOYSA-N 0 0 154.213 0.146 20 30 ACEDRN C=CC[N@@H+](C)[C@H](C)C(=O)[O-] 54069034 166173475 /nfs/dbraw/zinc/17/34/75/166173475.db2.gz MNMGUDIKDOESKV-ZCFIWIBFSA-N 0 0 143.186 0.577 20 30 ACEDRN C=CC[N@@H+](C)[C@@H](C)C(=O)[O-] 54069032 166173616 /nfs/dbraw/zinc/17/36/16/166173616.db2.gz MNMGUDIKDOESKV-LURJTMIESA-N 0 0 143.186 0.577 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCNC(=O)C1 335718021 166173997 /nfs/dbraw/zinc/17/39/97/166173997.db2.gz LHOHQROMHOGPMT-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CC[NH+](CC=C)CC(=O)[O-] 11863746 166174013 /nfs/dbraw/zinc/17/40/13/166174013.db2.gz CURPNKKOBDCLOS-UHFFFAOYSA-N 0 0 155.197 0.745 20 30 ACEDRN C=CCN(CC=C)CC(=O)OC 49750615 166174049 /nfs/dbraw/zinc/17/40/49/166174049.db2.gz TVBZPRWGMSZXGY-UHFFFAOYSA-N 0 0 169.224 0.833 20 30 ACEDRN C=CCN(C)CC(=O)OC 48583592 166174194 /nfs/dbraw/zinc/17/41/94/166174194.db2.gz ZXTBCLRJPBHPPV-UHFFFAOYSA-N 0 0 143.186 0.277 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C(C)C 37994826 166174429 /nfs/dbraw/zinc/17/44/29/166174429.db2.gz UMRNEJDBBCVTKX-UHFFFAOYSA-N 0 0 157.213 0.967 20 30 ACEDRN C=CCN1C(=O)CC[C@@H]1CO 34300059 166174817 /nfs/dbraw/zinc/17/48/17/166174817.db2.gz CXRWNZYTQYJDCL-SSDOTTSWSA-N 0 0 155.197 0.156 20 30 ACEDRN C=CC[N@H+]1CCC[C@@H](O)C1 48580944 166175711 /nfs/dbraw/zinc/17/57/11/166175711.db2.gz AJUXUNVJYDFQHG-MRVPVSSYSA-N 0 0 141.214 0.629 20 30 ACEDRN C=CC[N@@H+](CCC)CC(=O)[O-] 38021592 166175907 /nfs/dbraw/zinc/17/59/07/166175907.db2.gz XZLZNSDPAIRCCE-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=CC[N@@H+](CCOC)CC(=O)[O-] 49607208 166175963 /nfs/dbraw/zinc/17/59/63/166175963.db2.gz KMRXBPKUJMCVAK-UHFFFAOYSA-N 0 0 173.212 0.205 20 30 ACEDRN C=CCN(CC=C)S(C)(=O)=O 3194674 166176941 /nfs/dbraw/zinc/17/69/41/166176941.db2.gz ZJRYOHXGGZEEGJ-UHFFFAOYSA-N 0 0 175.253 0.620 20 30 ACEDRN C=CCN1C(=O)CC[C@H]1CO 34300058 166177433 /nfs/dbraw/zinc/17/74/33/166177433.db2.gz CXRWNZYTQYJDCL-ZETCQYMHSA-N 0 0 155.197 0.156 20 30 ACEDRN C=CC[N@H+]1CCCN(C(C)=O)CC1 72252760 166177657 /nfs/dbraw/zinc/17/76/57/166177657.db2.gz SFCMINQNDZDECN-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=CC[N@H+]1CC[C@H](CC(=O)[O-])C1 77263267 166178589 /nfs/dbraw/zinc/17/85/89/166178589.db2.gz QMLAKYIWZRWYFY-MRVPVSSYSA-N 0 0 169.224 0.969 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](C(=O)[O-])C1 62133741 166178666 /nfs/dbraw/zinc/17/86/66/166178666.db2.gz NRFFJNGNUFOOEP-SSDOTTSWSA-N 0 0 155.197 0.579 20 30 ACEDRN C=CC[N@H+]1CC[C@H](C(=O)[O-])C1 62133740 166178888 /nfs/dbraw/zinc/17/88/88/166178888.db2.gz NRFFJNGNUFOOEP-ZETCQYMHSA-N 0 0 155.197 0.579 20 30 ACEDRN C=CCN1CCN(C(C)=O)CC1 20465747 166179189 /nfs/dbraw/zinc/17/91/89/166179189.db2.gz GTEFMOUHEPACHD-UHFFFAOYSA-N 0 0 168.240 0.337 20 30 ACEDRN C=CCN1CC[C@H](N(C)C(C)=O)C1=O 334205276 166179774 /nfs/dbraw/zinc/17/97/74/166179774.db2.gz UGSNUNXWRINSHP-VIFPVBQESA-N 0 0 196.250 0.252 20 30 ACEDRN C=CCN1CCN(C(=O)NCC)CC1 334202508 166180332 /nfs/dbraw/zinc/18/03/32/166180332.db2.gz SDQIUJLGDSVZDV-UHFFFAOYSA-N 0 0 197.282 0.520 20 30 ACEDRN C=CCN1CC[C@@H](N(C)C(C)=O)C1=O 334205275 166180382 /nfs/dbraw/zinc/18/03/82/166180382.db2.gz UGSNUNXWRINSHP-SECBINFHSA-N 0 0 196.250 0.252 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](CC(=O)[O-])C1 77263268 166180507 /nfs/dbraw/zinc/18/05/07/166180507.db2.gz QMLAKYIWZRWYFY-QMMMGPOBSA-N 0 0 169.224 0.969 20 30 ACEDRN C=CCN1CCn2nc(C)nc2C1 306527583 166180513 /nfs/dbraw/zinc/18/05/13/166180513.db2.gz YAHDLXXSRHMDEB-UHFFFAOYSA-N 0 0 178.239 0.588 20 30 ACEDRN C=CCN1CCn2ncnc2C1 307059969 166180591 /nfs/dbraw/zinc/18/05/91/166180591.db2.gz MXIQZSHBBKRJMQ-UHFFFAOYSA-N 0 0 164.212 0.280 20 30 ACEDRN C=CCN1CCC[C@H]1C(=O)OC 34406372 166180603 /nfs/dbraw/zinc/18/06/03/166180603.db2.gz MZCQQCAGBZDISA-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN C=CCNC(=O)CN(C)C[C@H](C)C#N 42324696 166181953 /nfs/dbraw/zinc/18/19/53/166181953.db2.gz MCVWATIRODKAKR-SECBINFHSA-N 0 0 195.266 0.380 20 30 ACEDRN C=CCNC(=O)CCCCO 39168176 166182263 /nfs/dbraw/zinc/18/22/63/166182263.db2.gz YKPTYZNHBLIJSK-UHFFFAOYSA-N 0 0 157.213 0.451 20 30 ACEDRN C=CCNC(=O)Cn1ccnc1 41391553 166182373 /nfs/dbraw/zinc/18/23/73/166182373.db2.gz PVBXXXKNUWXRSN-UHFFFAOYSA-N 0 0 165.196 0.185 20 30 ACEDRN C=CCNC(=O)C1(O)CCCC1 306149940 166182386 /nfs/dbraw/zinc/18/23/86/166182386.db2.gz FIWWNERSRCDUPI-UHFFFAOYSA-N 0 0 169.224 0.594 20 30 ACEDRN C=CCNC(=O)CSC 41363837 166182450 /nfs/dbraw/zinc/18/24/50/166182450.db2.gz WJGVJROXCJWNRU-UHFFFAOYSA-N 0 0 145.227 0.652 20 30 ACEDRN C=CCNC(=O)NCc1nc(C)no1 44455304 166182502 /nfs/dbraw/zinc/18/25/02/166182502.db2.gz AIAKDOSKIXCEPT-UHFFFAOYSA-N 0 0 196.210 0.363 20 30 ACEDRN C=CCNC(=O)[C@@H](C)N(C)CCC#N 20360929 166182841 /nfs/dbraw/zinc/18/28/41/166182841.db2.gz DVENOVCHRXQKJY-SECBINFHSA-N 0 0 195.266 0.523 20 30 ACEDRN C=CCNC(=O)Cc1c[nH]cn1 39132878 166182980 /nfs/dbraw/zinc/18/29/80/166182980.db2.gz VDLGNMMZAABPMZ-UHFFFAOYSA-N 0 0 165.196 0.254 20 30 ACEDRN C=CCNC(=O)C(C)(C)C#N 44318151 166183110 /nfs/dbraw/zinc/18/31/10/166183110.db2.gz NLYHBOXYSMSMRG-UHFFFAOYSA-N 0 0 152.197 0.838 20 30 ACEDRN C=CCNC(=O)C1(C#N)CCOCC1 44765195 166183421 /nfs/dbraw/zinc/18/34/21/166183421.db2.gz OEIVRPYBCVXOLN-UHFFFAOYSA-N 0 0 194.234 0.609 20 30 ACEDRN C=CCNC(=O)CSCCO 35113196 166183433 /nfs/dbraw/zinc/18/34/33/166183433.db2.gz NSSCZHBTBKROPW-UHFFFAOYSA-N 0 0 175.253 0.014 20 30 ACEDRN C=CCNC(=O)[C@@H](C)N(CC)CC#N 45060640 166183450 /nfs/dbraw/zinc/18/34/50/166183450.db2.gz POZCPQWPQLTMRN-SECBINFHSA-N 0 0 195.266 0.523 20 30 ACEDRN C=CCNC(=O)N(C)[C@@H]1CCC[C@H]1O 335943630 166183546 /nfs/dbraw/zinc/18/35/46/166183546.db2.gz ARFFEFYJUPXCGS-RKDXNWHRSA-N 0 0 198.266 0.727 20 30 ACEDRN C=CCNC(=O)[C@@H](C)N(C)CC#N 45049977 166183618 /nfs/dbraw/zinc/18/36/18/166183618.db2.gz HCTSBYOAUNSTGN-MRVPVSSYSA-N 0 0 181.239 0.132 20 30 ACEDRN C=CCNC(=O)Cn1ccnc1CC 41392206 166183621 /nfs/dbraw/zinc/18/36/21/166183621.db2.gz AWVAFLTYXBWRMW-UHFFFAOYSA-N 0 0 193.250 0.748 20 30 ACEDRN C=CCNC(=O)CN(CC)CCC#N 42454477 166183642 /nfs/dbraw/zinc/18/36/42/166183642.db2.gz HTTFHKMCLOUPCF-UHFFFAOYSA-N 0 0 195.266 0.524 20 30 ACEDRN C=CCNC(=O)[C@@H](C#N)CC 44812577 166183653 /nfs/dbraw/zinc/18/36/53/166183653.db2.gz NUEHWYBWORMOHQ-SSDOTTSWSA-N 0 0 152.197 0.838 20 30 ACEDRN C=CCNC(=O)CSCCOC 41366627 166183678 /nfs/dbraw/zinc/18/36/78/166183678.db2.gz BSDNDOGFNBSCBZ-UHFFFAOYSA-N 0 0 189.280 0.668 20 30 ACEDRN C=CCNC(=O)NC1CC1 36178824 166183763 /nfs/dbraw/zinc/18/37/63/166183763.db2.gz DNEMEAFWCHVHGO-UHFFFAOYSA-N 0 0 140.186 0.634 20 30 ACEDRN C=CCNC(=O)CN(CC)CC#N 45061496 166183860 /nfs/dbraw/zinc/18/38/60/166183860.db2.gz BZWOLMAVZHAJNI-UHFFFAOYSA-N 0 0 181.239 0.134 20 30 ACEDRN C=CCNC(=O)CN(C)CCC#N 19834221 166183908 /nfs/dbraw/zinc/18/39/08/166183908.db2.gz UBUDYMDCRZGTBN-UHFFFAOYSA-N 0 0 181.239 0.134 20 30 ACEDRN C=CCNC(=O)Nc1ncnn1C 307301487 166183986 /nfs/dbraw/zinc/18/39/86/166183986.db2.gz UIXVDGMRYQWDRQ-UHFFFAOYSA-N 0 0 181.199 0.123 20 30 ACEDRN C=CCNC(=O)CN(C)C[C@@H](C)C#N 42324699 166184051 /nfs/dbraw/zinc/18/40/51/166184051.db2.gz MCVWATIRODKAKR-VIFPVBQESA-N 0 0 195.266 0.380 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@H](C)CC[NH2+]1 167383434 166184397 /nfs/dbraw/zinc/18/43/97/166184397.db2.gz IKKMLFVKYIPTSJ-RKDXNWHRSA-N 0 0 182.267 0.677 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@]12CCOC2 306491914 166184562 /nfs/dbraw/zinc/18/45/62/166184562.db2.gz PBOOQLMVGMAKAJ-WPRPVWTQSA-N 0 0 181.235 0.715 20 30 ACEDRN C=CCNC(=O)c1ccc(=O)[nH]c1 20299003 166184669 /nfs/dbraw/zinc/18/46/69/166184669.db2.gz VCAJWXGFXACETH-UHFFFAOYSA-N 0 0 178.191 0.291 20 30 ACEDRN C=CCNC(=O)c1cnccn1 5899222 166184719 /nfs/dbraw/zinc/18/47/19/166184719.db2.gz QBABUHQCGVSGII-UHFFFAOYSA-N 0 0 163.180 0.392 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCN(C)C(=O)C1 334194981 166184732 /nfs/dbraw/zinc/18/47/32/166184732.db2.gz KADNMXOVLQSHNJ-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@@]12CCOC2 306491911 166185185 /nfs/dbraw/zinc/18/51/85/166185185.db2.gz PBOOQLMVGMAKAJ-PSASIEDQSA-N 0 0 181.235 0.715 20 30 ACEDRN C=CCNC(=O)c1ccc[nH]c1=O 74705770 166185189 /nfs/dbraw/zinc/18/51/89/166185189.db2.gz POHZKRPVPJJSRF-UHFFFAOYSA-N 0 0 178.191 0.291 20 30 ACEDRN C=CCNC(=S)N1CCN(C)CC1 13826097 166185206 /nfs/dbraw/zinc/18/52/06/166185206.db2.gz OMHISMJDRUEHLU-UHFFFAOYSA-N 0 0 199.323 0.294 20 30 ACEDRN C=CCNC(=O)c1sc(N)nc1C 55170972 166185218 /nfs/dbraw/zinc/18/52/18/166185218.db2.gz WNPQHXCGZYDOCB-UHFFFAOYSA-N 0 0 197.263 0.950 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@]12CCOC2 306491912 166185240 /nfs/dbraw/zinc/18/52/40/166185240.db2.gz PBOOQLMVGMAKAJ-SCZZXKLOSA-N 0 0 181.235 0.715 20 30 ACEDRN C=CCNC(=O)[C@H]1CCN(C)C(=O)C1 334194983 166185262 /nfs/dbraw/zinc/18/52/62/166185262.db2.gz KADNMXOVLQSHNJ-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CC[NH2+]C(C)(C)C(=O)[O-] 41731584 166185270 /nfs/dbraw/zinc/18/52/70/166185270.db2.gz JKQVWVWVQNMJFB-UHFFFAOYSA-N 0 0 143.186 0.625 20 30 ACEDRN C=CCNC(=S)N(C)C 35082140 166185280 /nfs/dbraw/zinc/18/52/80/166185280.db2.gz PUEUOWGKZFCVKA-UHFFFAOYSA-N 0 0 144.243 0.609 20 30 ACEDRN C=CCNC(=O)[C@H](C)N(C)CC#N 45049975 166185285 /nfs/dbraw/zinc/18/52/85/166185285.db2.gz HCTSBYOAUNSTGN-QMMMGPOBSA-N 0 0 181.239 0.132 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@@]12CCOC2 306491913 166185293 /nfs/dbraw/zinc/18/52/93/166185293.db2.gz PBOOQLMVGMAKAJ-WCBMZHEXSA-N 0 0 181.235 0.715 20 30 ACEDRN C=CCNC(C)(C)C(=O)OC 39057979 166185389 /nfs/dbraw/zinc/18/53/89/166185389.db2.gz ODOKDDNUZQBRMW-UHFFFAOYSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCNC(=O)n1ccnc1 32628636 166185399 /nfs/dbraw/zinc/18/53/99/166185399.db2.gz DGKYSPJNECJUMJ-UHFFFAOYSA-N 0 0 151.169 0.627 20 30 ACEDRN C=CCNC(=O)[C@H](C)SCCO 35114710 166185433 /nfs/dbraw/zinc/18/54/33/166185433.db2.gz LQKSMNDCICCUHI-ZETCQYMHSA-N 0 0 189.280 0.403 20 30 ACEDRN C=CCNC(=O)[C@H]([NH3+])c1ccccc1 19438335 166185522 /nfs/dbraw/zinc/18/55/22/166185522.db2.gz FYTJPMQAJFCBHL-SNVBAGLBSA-N 0 0 190.246 0.989 20 30 ACEDRN C=CCNC(=O)c1cnc(C)nc1N 76897141 166185527 /nfs/dbraw/zinc/18/55/27/166185527.db2.gz JPWHEOGZIKZYCD-UHFFFAOYSA-N 0 0 192.222 0.283 20 30 ACEDRN C=CCNC(=O)[C@@H](C)SCCO 35114712 166185761 /nfs/dbraw/zinc/18/57/61/166185761.db2.gz LQKSMNDCICCUHI-SSDOTTSWSA-N 0 0 189.280 0.403 20 30 ACEDRN C=CCNC(=O)[C@H](C)N(C)CCC#N 20360930 166185829 /nfs/dbraw/zinc/18/58/29/166185829.db2.gz DVENOVCHRXQKJY-VIFPVBQESA-N 0 0 195.266 0.523 20 30 ACEDRN C=CCNC(=O)[C@H]([NH3+])CC 36871447 166185868 /nfs/dbraw/zinc/18/58/68/166185868.db2.gz UYILMQNLVJQLNY-ZCFIWIBFSA-N 0 0 142.202 0.026 20 30 ACEDRN C=CCNC(=O)c1ncccc1O 37760388 166185879 /nfs/dbraw/zinc/18/58/79/166185879.db2.gz UJHBNPFNOSQCIB-UHFFFAOYSA-N 0 0 178.191 0.703 20 30 ACEDRN C=CCNC(=O)c1cc(C)on1 13363665 166185937 /nfs/dbraw/zinc/18/59/37/166185937.db2.gz HZVMMUQWCDMUTK-UHFFFAOYSA-N 0 0 166.180 0.899 20 30 ACEDRN C=CCNC(=O)c1cc(C)no1 5006758 166185967 /nfs/dbraw/zinc/18/59/67/166185967.db2.gz WFEBIQYAOPEXLT-UHFFFAOYSA-N 0 0 166.180 0.899 20 30 ACEDRN C=CCNC(=O)[C@]1(C)CCOC1 306512553 166186003 /nfs/dbraw/zinc/18/60/03/166186003.db2.gz QBOQAHCMTKNKSA-SECBINFHSA-N 0 0 169.224 0.715 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@@H](C)CC[NH2+]1 167383544 166186024 /nfs/dbraw/zinc/18/60/24/166186024.db2.gz IKKMLFVKYIPTSJ-DTWKUNHWSA-N 0 0 182.267 0.677 20 30 ACEDRN C=CCNC(=S)NCCOC 13821025 166186050 /nfs/dbraw/zinc/18/60/50/166186050.db2.gz WHBJPTLBFLDDMN-UHFFFAOYSA-N 0 0 174.269 0.283 20 30 ACEDRN C=CCNC(=O)c1snnc1C 5239249 166186068 /nfs/dbraw/zinc/18/60/68/166186068.db2.gz LPLCBLSSHJUMRT-UHFFFAOYSA-N 0 0 183.236 0.762 20 30 ACEDRN C=CCNC(=O)[C@@]1(C)CCOC1 306512554 166186223 /nfs/dbraw/zinc/18/62/23/166186223.db2.gz QBOQAHCMTKNKSA-VIFPVBQESA-N 0 0 169.224 0.715 20 30 ACEDRN C=CCNC(=O)[C@H](C#N)CC 44812574 166186421 /nfs/dbraw/zinc/18/64/21/166186421.db2.gz NUEHWYBWORMOHQ-ZETCQYMHSA-N 0 0 152.197 0.838 20 30 ACEDRN C=CCNC(=O)[C@H](C)N(CC)CC#N 45060638 166186458 /nfs/dbraw/zinc/18/64/58/166186458.db2.gz POZCPQWPQLTMRN-VIFPVBQESA-N 0 0 195.266 0.523 20 30 ACEDRN C=CCNC(=O)c1cn[nH]c1 36164597 166186482 /nfs/dbraw/zinc/18/64/82/166186482.db2.gz KNXLVRQEEWQGKN-UHFFFAOYSA-N 0 0 151.169 0.326 20 30 ACEDRN C=CC[NH2+][C@@H](C(=O)[O-])C(C)C 35391152 166188987 /nfs/dbraw/zinc/18/89/87/166188987.db2.gz LLKUVGOJGHHDTJ-SSDOTTSWSA-N 0 0 157.213 0.871 20 30 ACEDRN C=CCNS(=O)(=O)c1cccnc1 39117245 166189214 /nfs/dbraw/zinc/18/92/14/166189214.db2.gz XOOGMXDPORRCAV-UHFFFAOYSA-N 0 0 198.247 0.546 20 30 ACEDRN C=CCN[C@@H](C)c1nncn1C 50522427 166189218 /nfs/dbraw/zinc/18/92/18/166189218.db2.gz LFUFQYSRDCFUMA-ZETCQYMHSA-N 0 0 166.228 0.652 20 30 ACEDRN C=CCNS(=O)(=O)c1ccccn1 39117235 166189968 /nfs/dbraw/zinc/18/99/68/166189968.db2.gz GGUICKIKUOUPMU-UHFFFAOYSA-N 0 0 198.247 0.546 20 30 ACEDRN C=CCNS(=O)(=O)CCCC 13939076 166189991 /nfs/dbraw/zinc/18/99/91/166189991.db2.gz PDVIPSLOGRMVQI-UHFFFAOYSA-N 0 0 177.269 0.892 20 30 ACEDRN C=CCN[C@@H](C(=O)OC)C1CC1 51961608 166191292 /nfs/dbraw/zinc/19/12/92/166191292.db2.gz ZZZFDSPVTSCORI-MRVPVSSYSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CC[NH2+][C@H](C(=O)[O-])C1CC1 51960798 166191642 /nfs/dbraw/zinc/19/16/42/166191642.db2.gz FEPRQVMJUYHBNK-ZETCQYMHSA-N 0 0 155.197 0.625 20 30 ACEDRN C=CCN[C@H](C(=O)OC)C(C)C 38484507 166191875 /nfs/dbraw/zinc/19/18/75/166191875.db2.gz VSGYOLZBLTWHCG-QMMMGPOBSA-N 0 0 171.240 0.960 20 30 ACEDRN C=CC[NH2+][C@H](C(=O)[O-])C(C)C 35391151 166191904 /nfs/dbraw/zinc/19/19/04/166191904.db2.gz LLKUVGOJGHHDTJ-ZETCQYMHSA-N 0 0 157.213 0.871 20 30 ACEDRN C=CCN[C@H](C)c1nncn1C 50522428 166191928 /nfs/dbraw/zinc/19/19/28/166191928.db2.gz LFUFQYSRDCFUMA-SSDOTTSWSA-N 0 0 166.228 0.652 20 30 ACEDRN C=CCNc1c([N+](=O)[O-])ncn1C 48484574 166192045 /nfs/dbraw/zinc/19/20/45/166192045.db2.gz JEXBHPIQUPQFBS-UHFFFAOYSA-N 0 0 182.183 0.926 20 30 ACEDRN C=CCN[C@H](C(=O)OC)C1CC1 51961609 166192478 /nfs/dbraw/zinc/19/24/78/166192478.db2.gz ZZZFDSPVTSCORI-QMMMGPOBSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNc1ccc(=O)[nH]n1 75539123 166193328 /nfs/dbraw/zinc/19/33/28/166193328.db2.gz BPCPRZXFCGCAKM-UHFFFAOYSA-N 0 0 151.169 0.368 20 30 ACEDRN C=CCNc1nccnc1C#N 54378302 166194038 /nfs/dbraw/zinc/19/40/38/166194038.db2.gz LEWZUPJGKLPRKA-UHFFFAOYSA-N 0 0 160.180 0.946 20 30 ACEDRN C=CCNc1nccn(CC)c1=O 61766316 166194197 /nfs/dbraw/zinc/19/41/97/166194197.db2.gz NUPPXPVYSCVUDB-UHFFFAOYSA-N 0 0 179.223 0.861 20 30 ACEDRN C=CCNc1nnns1 32603397 166194466 /nfs/dbraw/zinc/19/44/66/166194466.db2.gz OJTPXTWMPSNJGT-UHFFFAOYSA-N 0 0 142.187 0.531 20 30 ACEDRN C=CCNc1ncc([N+](=O)[O-])cn1 50522508 166194522 /nfs/dbraw/zinc/19/45/22/166194522.db2.gz QDUNEFXOPBCUJP-UHFFFAOYSA-N 0 0 180.167 0.983 20 30 ACEDRN C=CCNc1nccn(C)c1=O 61752221 166194735 /nfs/dbraw/zinc/19/47/35/166194735.db2.gz OHBDBBWAAJQLRA-UHFFFAOYSA-N 0 0 165.196 0.378 20 30 ACEDRN C=CCNc1ncnc2c1nnn2C 4941859 166194963 /nfs/dbraw/zinc/19/49/63/166194963.db2.gz JLYYQKXVIMYHJC-UHFFFAOYSA-N 0 0 190.210 0.356 20 30 ACEDRN C=CCOC(=O)[C@@H]1CCCO1 39066587 166195885 /nfs/dbraw/zinc/19/58/85/166195885.db2.gz PNOWAZGKZBOSRC-ZETCQYMHSA-N 0 0 156.181 0.895 20 30 ACEDRN C=CCOC(=O)[C@H](N)CCSC 35224253 166196100 /nfs/dbraw/zinc/19/61/00/166196100.db2.gz LYFIDLJDRXPGEI-SSDOTTSWSA-N 0 0 189.280 0.796 20 30 ACEDRN C=CCOC(=O)[C@H]1CCCO1 39066588 166196119 /nfs/dbraw/zinc/19/61/19/166196119.db2.gz PNOWAZGKZBOSRC-SSDOTTSWSA-N 0 0 156.181 0.895 20 30 ACEDRN C=CCOCn1cc(N)cn1 62701601 166196161 /nfs/dbraw/zinc/19/61/61/166196161.db2.gz NTJGEPCVYMVNKK-UHFFFAOYSA-N 0 0 153.185 0.625 20 30 ACEDRN C=CCOCC(=O)N1CCC(=O)CC1 50160071 166196227 /nfs/dbraw/zinc/19/62/27/166196227.db2.gz ISAFSYZAGNZRMV-UHFFFAOYSA-N 0 0 197.234 0.381 20 30 ACEDRN C=CCOC(=O)c1cnccn1 2010581 166196253 /nfs/dbraw/zinc/19/62/53/166196253.db2.gz PMUVYSFTPNYAAQ-UHFFFAOYSA-N 0 0 164.164 0.819 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)CCO 133281212 343914631 /nfs/dbraw/zinc/91/46/31/343914631.db2.gz AHSIZSNMTIZTEY-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C=CCSc1nnc(N)n1C 42583557 166198314 /nfs/dbraw/zinc/19/83/14/166198314.db2.gz MVKQIFNXXVXYKR-UHFFFAOYSA-N 0 0 170.241 0.675 20 30 ACEDRN C=CCSCC(=O)N(C)C 41364302 166198386 /nfs/dbraw/zinc/19/83/86/166198386.db2.gz PCKLUGFUKVLJBA-UHFFFAOYSA-N 0 0 159.254 0.994 20 30 ACEDRN C=CCSCC[C@@H]([NH3+])C(=O)[O-] 37735410 166198499 /nfs/dbraw/zinc/19/84/99/166198499.db2.gz BRQOSQLOXWNXRT-ZCFIWIBFSA-N 0 0 175.253 0.708 20 30 ACEDRN C=CCS(=O)(=O)CCC#N 58256952 166198949 /nfs/dbraw/zinc/19/89/49/166198949.db2.gz JROFEKDMRQFNLJ-UHFFFAOYSA-N 0 0 159.210 0.501 20 30 ACEDRN C=CCSCC[C@H]([NH3+])C(=O)[O-] 13537771 166199148 /nfs/dbraw/zinc/19/91/48/166199148.db2.gz BRQOSQLOXWNXRT-LURJTMIESA-N 0 0 175.253 0.708 20 30 ACEDRN C=CC[C@@H](N)C(=O)OCC 13356424 166199575 /nfs/dbraw/zinc/19/95/75/166199575.db2.gz LDRBRYURDQQPMN-ZCFIWIBFSA-N 0 0 143.186 0.453 20 30 in-vitro ACEDRN C=CC[C@](C)([NH3+])C(=O)OC 38433715 166204644 /nfs/dbraw/zinc/20/46/44/166204644.db2.gz CKALQONYAVQDGR-ZETCQYMHSA-N 0 0 143.186 0.453 20 30 in-vitro ACEDRN C=CC[C@H]1COCC[NH2+]1 95093124 166204844 /nfs/dbraw/zinc/20/48/44/166204844.db2.gz ONQMFQLWXIJVPR-ZETCQYMHSA-N 0 0 127.187 0.551 20 30 ACEDRN C=CC[C@H]1COC[C@@H](C(=O)OC)N1 95093121 166205751 /nfs/dbraw/zinc/20/57/51/166205751.db2.gz LXQXQGIZXFLQJJ-YUMQZZPRSA-N 0 0 185.223 0.093 20 30 ACEDRN C=CCn1cc(Cl)c(=O)[nH]c1=O 85633041 166208118 /nfs/dbraw/zinc/20/81/18/166208118.db2.gz CVUFEYIBOGGZOP-UHFFFAOYSA-N 0 0 186.598 0.376 20 30 ACEDRN C=CCc1nnn2c1CCC2 96028685 166208204 /nfs/dbraw/zinc/20/82/04/166208204.db2.gz VAKUVDMSOXXRHS-UHFFFAOYSA-N 0 0 149.197 0.953 20 30 ACEDRN C=CCn1cc(N)ccc1=O 33512584 166208415 /nfs/dbraw/zinc/20/84/15/166208415.db2.gz KEKNOQCQGRPUMG-UHFFFAOYSA-N 0 0 150.181 0.617 20 30 ACEDRN C=CCn1ccc(C#N)cc1=O 39081429 166208527 /nfs/dbraw/zinc/20/85/27/166208527.db2.gz FHDVOHJFXKLWIH-UHFFFAOYSA-N 0 0 160.176 0.906 20 30 ACEDRN C=CCn1cccc(C#N)c1=O 49804717 166210413 /nfs/dbraw/zinc/21/04/13/166210413.db2.gz MDJPWNNDOPEWEL-UHFFFAOYSA-N 0 0 160.176 0.906 20 30 ACEDRN C=CCn1ncc(N)c1C 72209883 166210656 /nfs/dbraw/zinc/21/06/56/166210656.db2.gz LQAXMPIZVPBKSQ-UHFFFAOYSA-N 0 0 137.186 0.960 20 30 ACEDRN C=CCn1nc(C)c(C)c(C#N)c1=O 334222398 166210840 /nfs/dbraw/zinc/21/08/40/166210840.db2.gz VJTPRPKUVPGADU-UHFFFAOYSA-N 0 0 189.218 0.918 20 30 ACEDRN C=CCn1cnc([N+](=O)[O-])c1 34496656 166210996 /nfs/dbraw/zinc/21/09/96/166210996.db2.gz XUNYAXYIGBFNQX-UHFFFAOYSA-N 0 0 153.141 0.977 20 30 ACEDRN C=CCn1nnc(C2CC2)n1 307684531 166211013 /nfs/dbraw/zinc/21/10/13/166211013.db2.gz WFIAGTCZYNBASL-UHFFFAOYSA-N 0 0 150.185 0.737 20 30 ACEDRN C=COCCNCCC#N 98178495 166211930 /nfs/dbraw/zinc/21/19/30/166211930.db2.gz HPXFIMFDZJXULI-UHFFFAOYSA-N 0 0 140.186 0.650 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1noc(C)n1 306511427 166212723 /nfs/dbraw/zinc/21/27/23/166212723.db2.gz MXBCGSRNYLIJGM-RXMQYKEDSA-N 0 0 181.195 0.682 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CN(C)CCO1 334702590 166212729 /nfs/dbraw/zinc/21/27/29/166212729.db2.gz USJDBAAXHKWMDO-RKDXNWHRSA-N 0 0 198.266 0.008 20 30 ACEDRN C=C[C@@H](C)[C@H]([NH3+])C(=O)[O-] 34596202 166212879 /nfs/dbraw/zinc/21/28/79/166212879.db2.gz RXVINEUKGZXZAV-UHNVWZDZSA-N 0 0 129.159 0.220 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1(O)CCCC1 307741640 166212939 /nfs/dbraw/zinc/21/29/39/166212939.db2.gz JGQYAGQZLBBNHE-MRVPVSSYSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CN(C)CCO1 334702585 166213178 /nfs/dbraw/zinc/21/31/78/166213178.db2.gz USJDBAAXHKWMDO-BDAKNGLRSA-N 0 0 198.266 0.008 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCCC(=O)N1 335728011 166213205 /nfs/dbraw/zinc/21/32/05/166213205.db2.gz SOUSQNOWYDPJKO-SFYZADRCSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@@H]1CN(C)C(=O)O1 38582209 166214662 /nfs/dbraw/zinc/21/46/62/166214662.db2.gz YZJNUABVNAFQFK-RXMQYKEDSA-N 0 0 127.143 0.623 20 30 ACEDRN C=C[C@@H]1COC(=O)N1 34414915 166215057 /nfs/dbraw/zinc/21/50/57/166215057.db2.gz WRQDRNWXVRNPFT-SCSAIBSYSA-N 0 0 113.116 0.281 20 30 ACEDRN C=C[C@@H]1CC[C@@H](O)O1 98180372 166215104 /nfs/dbraw/zinc/21/51/04/166215104.db2.gz UDJUNCFCZYQSAU-RITPCOANSA-N 0 0 114.144 0.670 20 30 ACEDRN C=C[C@@H]1CCC(=O)N1C 34091453 166215138 /nfs/dbraw/zinc/21/51/38/166215138.db2.gz CAMTXCZONDSTBR-ZCFIWIBFSA-N 0 0 125.171 0.793 20 30 ACEDRN C=C[C@@H](O)[C@H](C)C(=O)OC 34115237 166215252 /nfs/dbraw/zinc/21/52/52/166215252.db2.gz FCGFELSCDSTPKX-NTSWFWBYSA-N 0 0 144.170 0.342 20 30 ACEDRN C=C[C@@H](O)CC#N 1572827 166215397 /nfs/dbraw/zinc/21/53/97/166215397.db2.gz PBCLOVRWBLGJQA-RXMQYKEDSA-N 0 0 97.117 0.447 20 30 endogenous,in-man ACEDRN C=C[C@@H](O)[C@@H](C)C(=O)OC 34770671 166215441 /nfs/dbraw/zinc/21/54/41/166215441.db2.gz FCGFELSCDSTPKX-PHDIDXHHSA-N 0 0 144.170 0.342 20 30 ACEDRN C=C[C@@H]1CC[C@H](O)O1 98180370 166215444 /nfs/dbraw/zinc/21/54/44/166215444.db2.gz UDJUNCFCZYQSAU-PHDIDXHHSA-N 0 0 114.144 0.670 20 30 ACEDRN C=C[C@@H]1C[C@@H]1C(=O)OC 32213710 166215680 /nfs/dbraw/zinc/21/56/80/166215680.db2.gz NIKRQZZKLVNECO-RITPCOANSA-N 0 0 126.155 0.982 20 30 ACEDRN C=C[C@@H]1C[C@@]1(N)C#N 83942343 166216012 /nfs/dbraw/zinc/21/60/12/166216012.db2.gz ARUOAADRSAMGHK-PHDIDXHHSA-N 0 0 108.144 0.413 20 30 in-vitro ACEDRN C=C[C@@H]1C[C@H]1C(=O)OC 32213708 166216239 /nfs/dbraw/zinc/21/62/39/166216239.db2.gz NIKRQZZKLVNECO-PHDIDXHHSA-N 0 0 126.155 0.982 20 30 ACEDRN C=C[C@@H]1C[C@]1(N)C#N 83942338 166216491 /nfs/dbraw/zinc/21/64/91/166216491.db2.gz ARUOAADRSAMGHK-RITPCOANSA-N 0 0 108.144 0.413 20 30 in-vitro ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCCC(=O)N1 335728012 166216647 /nfs/dbraw/zinc/21/66/47/166216647.db2.gz SOUSQNOWYDPJKO-YUMQZZPRSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@H](C)NC(=O)c1noc(C)n1 306511428 166217331 /nfs/dbraw/zinc/21/73/31/166217331.db2.gz MXBCGSRNYLIJGM-YFKPBYRVSA-N 0 0 181.195 0.682 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CN(C)CCO1 334702588 166217753 /nfs/dbraw/zinc/21/77/53/166217753.db2.gz USJDBAAXHKWMDO-IUCAKERBSA-N 0 0 198.266 0.008 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CN(C)CCO1 334702587 166217937 /nfs/dbraw/zinc/21/79/37/166217937.db2.gz USJDBAAXHKWMDO-DTWKUNHWSA-N 0 0 198.266 0.008 20 30 ACEDRN C=C[C@H](C)NC(=O)C1(O)CCCC1 307741641 166218089 /nfs/dbraw/zinc/21/80/89/166218089.db2.gz JGQYAGQZLBBNHE-QMMMGPOBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@H](O)CC#N 5157963 166219175 /nfs/dbraw/zinc/21/91/75/166219175.db2.gz PBCLOVRWBLGJQA-YFKPBYRVSA-N 0 0 97.117 0.447 20 30 endogenous,in-man ACEDRN C=C[C@H](C)[C@H]([NH3+])C(=O)[O-] 38233852 166219306 /nfs/dbraw/zinc/21/93/06/166219306.db2.gz RXVINEUKGZXZAV-WHFBIAKZSA-N 0 0 129.159 0.220 20 30 ACEDRN C=C[C@H]1CCC(=O)N1C 34091454 166219329 /nfs/dbraw/zinc/21/93/29/166219329.db2.gz CAMTXCZONDSTBR-LURJTMIESA-N 0 0 125.171 0.793 20 30 ACEDRN C=C[C@H](O)[C@H](C)C(=O)OC 34770672 166219457 /nfs/dbraw/zinc/21/94/57/166219457.db2.gz FCGFELSCDSTPKX-WDSKDSINSA-N 0 0 144.170 0.342 20 30 ACEDRN C=C[C@H](O)[C@@H](C)C(=O)OC 34770673 166219714 /nfs/dbraw/zinc/21/97/14/166219714.db2.gz FCGFELSCDSTPKX-RITPCOANSA-N 0 0 144.170 0.342 20 30 ACEDRN C=C[C@H]1CN(C)C(=O)O1 38582208 166220625 /nfs/dbraw/zinc/22/06/25/166220625.db2.gz YZJNUABVNAFQFK-YFKPBYRVSA-N 0 0 127.143 0.623 20 30 ACEDRN C=C[C@H]1C[C@H]1C(=O)OC 32213703 166221007 /nfs/dbraw/zinc/22/10/07/166221007.db2.gz NIKRQZZKLVNECO-NTSWFWBYSA-N 0 0 126.155 0.982 20 30 ACEDRN C=C[C@H]1COC(=O)N1 34414917 166221060 /nfs/dbraw/zinc/22/10/60/166221060.db2.gz WRQDRNWXVRNPFT-BYPYZUCNSA-N 0 0 113.116 0.281 20 30 ACEDRN C=C[C@H]1CC[C@H](O)O1 98180371 166221070 /nfs/dbraw/zinc/22/10/70/166221070.db2.gz UDJUNCFCZYQSAU-NTSWFWBYSA-N 0 0 114.144 0.670 20 30 ACEDRN C=C[C@H]1C[C@@H]1C(=O)OC 32213706 166221077 /nfs/dbraw/zinc/22/10/77/166221077.db2.gz NIKRQZZKLVNECO-WDSKDSINSA-N 0 0 126.155 0.982 20 30 ACEDRN C=C[C@H]1C[C@@]1(N)C#N 39167954 166221141 /nfs/dbraw/zinc/22/11/41/166221141.db2.gz ARUOAADRSAMGHK-NTSWFWBYSA-N 0 0 108.144 0.413 20 30 in-vitro ACEDRN C=C[C@H]1CC[C@@H](O)O1 98180373 166221155 /nfs/dbraw/zinc/22/11/55/166221155.db2.gz UDJUNCFCZYQSAU-WDSKDSINSA-N 0 0 114.144 0.670 20 30 ACEDRN C=C[C@H]1C[C@]1(N)C#N 83942340 166221220 /nfs/dbraw/zinc/22/12/20/166221220.db2.gz ARUOAADRSAMGHK-WDSKDSINSA-N 0 0 108.144 0.413 20 30 in-vitro ACEDRN CC#CCCNC(=O)N1CCOCC1 164737546 166227014 /nfs/dbraw/zinc/22/70/14/166227014.db2.gz GVFAAELEBATKJF-UHFFFAOYSA-N 0 0 196.250 0.442 20 30 ACEDRN CC(=O)C1=C(C)O[C@H](C)C1=O 100043962 166234900 /nfs/dbraw/zinc/23/49/00/166234900.db2.gz PAQLUNHARDKSPD-ZCFIWIBFSA-N 0 0 154.165 0.837 20 30 ACEDRN CC(=O)C1=C(C)O[C@@H](C)C1=O 85221875 166235530 /nfs/dbraw/zinc/23/55/30/166235530.db2.gz PAQLUNHARDKSPD-LURJTMIESA-N 0 0 154.165 0.837 20 30 ACEDRN CC(=O)Cn1ccc(C)c(C#N)c1=O 335812186 166249077 /nfs/dbraw/zinc/24/90/77/166249077.db2.gz UPXNLXYTIXWYEE-UHFFFAOYSA-N 0 0 190.202 0.617 20 30 ACEDRN CC(=O)Cn1cccc(C#N)c1=O 306600442 166249826 /nfs/dbraw/zinc/24/98/26/166249826.db2.gz IYIJCCOBXQYLMZ-UHFFFAOYSA-N 0 0 176.175 0.309 20 30 ACEDRN CC(=O)N(C)C1(C#N)CCC1 307301041 166251728 /nfs/dbraw/zinc/25/17/28/166251728.db2.gz WYRPEQSFIKEHMI-UHFFFAOYSA-N 0 0 152.197 0.911 20 30 ACEDRN CC(=O)N(C)[C@@H](C)CC#N 63093841 166252760 /nfs/dbraw/zinc/25/27/60/166252760.db2.gz XQGHHPUBWICYJD-LURJTMIESA-N 0 0 140.186 0.767 20 30 ACEDRN CC(=O)N(C)[C@H](C)CC#N 63093843 166252927 /nfs/dbraw/zinc/25/29/27/166252927.db2.gz XQGHHPUBWICYJD-ZCFIWIBFSA-N 0 0 140.186 0.767 20 30 ACEDRN CC(=O)N(CCC#N)CCC#N 1736274 166253995 /nfs/dbraw/zinc/25/39/95/166253995.db2.gz YSPPZFZYYWAMRV-UHFFFAOYSA-N 0 0 165.196 0.662 20 30 ACEDRN CC(=O)N1CCCN(CC#N)CC1 49932686 166260775 /nfs/dbraw/zinc/26/07/75/166260775.db2.gz RKUSQUSOWRSFEK-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN CC(=O)N1CCN(CC#N)C(C)(C)C1 336632373 166260916 /nfs/dbraw/zinc/26/09/16/166260916.db2.gz JEMPRMRMSGNXAT-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN CC(=O)N1CCN(CCCC#N)CC1 19440970 166261232 /nfs/dbraw/zinc/26/12/32/166261232.db2.gz OCMJRUFMFSXJIK-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CC(=O)N1CCCN(CCC#N)CC1 49932673 166262052 /nfs/dbraw/zinc/26/20/52/166262052.db2.gz XJNSEQFLRWGSDH-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CC(=O)NC1(C#N)CCOCC1 71496261 166269835 /nfs/dbraw/zinc/26/98/35/166269835.db2.gz SKINMBLSWSKYCG-UHFFFAOYSA-N 0 0 168.196 0.195 20 30 ACEDRN CC(=O)N[C@@H](C)CC#N 50336280 166277283 /nfs/dbraw/zinc/27/72/83/166277283.db2.gz SQKKFAWCIRGJFY-YFKPBYRVSA-N 0 0 126.159 0.425 20 30 ACEDRN CC(=O)N[C@@H]1CCC[C@@H]1C#N 38142971 166280613 /nfs/dbraw/zinc/28/06/13/166280613.db2.gz NEORZCJQXPTQBK-HTQZYQBOSA-N 0 0 152.197 0.815 20 30 ACEDRN CC(=O)N[C@@H]1CCC[C@H]1C#N 36382726 166281150 /nfs/dbraw/zinc/28/11/50/166281150.db2.gz NEORZCJQXPTQBK-JGVFFNPUSA-N 0 0 152.197 0.815 20 30 ACEDRN CC(=O)N[C@H](C)CC#N 50336282 166282166 /nfs/dbraw/zinc/28/21/66/166282166.db2.gz SQKKFAWCIRGJFY-RXMQYKEDSA-N 0 0 126.159 0.425 20 30 ACEDRN CC(=O)N[C@H]1CCC[C@@H]1C#N 38142972 166282256 /nfs/dbraw/zinc/28/22/56/166282256.db2.gz NEORZCJQXPTQBK-SFYZADRCSA-N 0 0 152.197 0.815 20 30 ACEDRN CC(=O)N[C@H]1CCC[C@H]1C#N 38142973 166283176 /nfs/dbraw/zinc/28/31/76/166283176.db2.gz NEORZCJQXPTQBK-YUMQZZPRSA-N 0 0 152.197 0.815 20 30 ACEDRN CC(=O)c1cc(C#N)ncn1 38864574 166317281 /nfs/dbraw/zinc/31/72/81/166317281.db2.gz GEORJOGJGGTVEB-UHFFFAOYSA-N 0 0 147.137 0.551 20 30 in-vitro ACEDRN CC(C)(C#N)C(=O)Nc1cnccn1 44752599 166337041 /nfs/dbraw/zinc/33/70/41/166337041.db2.gz XGALRKIFEVAZAY-UHFFFAOYSA-N 0 0 190.206 0.965 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@@H]1CCCO1 44318039 166337147 /nfs/dbraw/zinc/33/71/47/166337147.db2.gz LQJLSNYRPUZPET-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCOCC1 44318171 166337295 /nfs/dbraw/zinc/33/72/95/166337295.db2.gz KFCCRSOSOXHNRD-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1cn[nH]c1 44352960 166337397 /nfs/dbraw/zinc/33/73/97/166337397.db2.gz ISMLHGIRYDOBAK-UHFFFAOYSA-N 0 0 178.195 0.898 20 30 ACEDRN CC(C)(C#N)C(=O)NC1CCOCC1 44352179 166337562 /nfs/dbraw/zinc/33/75/62/166337562.db2.gz CZVKANALARLIDN-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1ncccn1 44351267 166337566 /nfs/dbraw/zinc/33/75/66/166337566.db2.gz YAPYJNWYAXGRNW-UHFFFAOYSA-N 0 0 190.206 0.965 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCC[C@@H](O)C1 44351248 166337735 /nfs/dbraw/zinc/33/77/35/166337735.db2.gz XEUVBYRHMOUFED-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCC(O)CC1 44351250 166337824 /nfs/dbraw/zinc/33/78/24/166337824.db2.gz QEJVZVBTSOMZIM-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H]1CCCOC1 71023865 166337861 /nfs/dbraw/zinc/33/78/61/166337861.db2.gz PAVWHKCKZDSNNC-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@@H]1CCCOC1 71023863 166337934 /nfs/dbraw/zinc/33/79/34/166337934.db2.gz PAVWHKCKZDSNNC-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)C(=O)NC1CC1 44318152 166338133 /nfs/dbraw/zinc/33/81/33/166338133.db2.gz GMEIZWIIERBZDT-UHFFFAOYSA-N 0 0 152.197 0.815 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@H]1CCCO1 44318040 166338410 /nfs/dbraw/zinc/33/84/10/166338410.db2.gz LQJLSNYRPUZPET-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCC[C@H](O)C1 44351246 166338491 /nfs/dbraw/zinc/33/84/91/166338491.db2.gz XEUVBYRHMOUFED-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCCOCC1 59950666 166338867 /nfs/dbraw/zinc/33/88/67/166338867.db2.gz OKRHAXCOKICBEK-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@H]1CCCO1 40221172 166340304 /nfs/dbraw/zinc/34/03/04/166340304.db2.gz NLPFJBUEAKICEZ-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN CC(C)(C#N)NC(=O)c1cnccn1 71500598 166340427 /nfs/dbraw/zinc/34/04/27/166340427.db2.gz KKXYBCGVMYQFJC-UHFFFAOYSA-N 0 0 190.206 0.509 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@@H]1CCOC1 48626544 166340866 /nfs/dbraw/zinc/34/08/66/166340866.db2.gz HUUVCNIFVQZBCP-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@@H]1CCCO1 40221169 166340961 /nfs/dbraw/zinc/34/09/61/166340961.db2.gz NLPFJBUEAKICEZ-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@H]1CCOC1 48626547 166341331 /nfs/dbraw/zinc/34/13/31/166341331.db2.gz HUUVCNIFVQZBCP-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(C)(C#N)NC(=O)C1CC1 40221263 166341899 /nfs/dbraw/zinc/34/18/99/166341899.db2.gz YBOPBGYIBFDNJT-UHFFFAOYSA-N 0 0 152.197 0.815 20 30 ACEDRN CC(C)(C(=O)CC#N)S(C)(=O)=O 69714344 166342092 /nfs/dbraw/zinc/34/20/92/166342092.db2.gz BDKDZGFYRNNOHD-UHFFFAOYSA-N 0 0 189.236 0.292 20 30 ACEDRN CC(C)(C)C(=O)NCC#N 37489162 166345529 /nfs/dbraw/zinc/34/55/29/166345529.db2.gz VTRQBWNWLFDINX-UHFFFAOYSA-N 0 0 140.186 0.672 20 30 ACEDRN CC(C)(C)C(=O)NC[C@@H]1CO1 72265793 166346459 /nfs/dbraw/zinc/34/64/59/166346459.db2.gz BRFWAVIZIBIALS-ZCFIWIBFSA-N 0 0 157.213 0.548 20 30 ACEDRN CC(C)(C)C(=O)NC[C@H]1CO1 72265794 166346560 /nfs/dbraw/zinc/34/65/60/166346560.db2.gz BRFWAVIZIBIALS-LURJTMIESA-N 0 0 157.213 0.548 20 30 ACEDRN CC(C)(C)OC(=O)NCC(=O)NO 39091116 166370796 /nfs/dbraw/zinc/37/07/96/166370796.db2.gz ABUFAAMIHUICSH-UHFFFAOYSA-N 0 0 190.199 0.017 20 30 ACEDRN C[C@@H](CO)CNc1cccnc1C#N 133445249 343918904 /nfs/dbraw/zinc/91/89/04/343918904.db2.gz BOPDRUFABFIDFT-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN CC(C)(C)OC(=O)NCC#CCO 39094526 166371774 /nfs/dbraw/zinc/37/17/74/166371774.db2.gz QWEGCYPRXFAGAR-UHFFFAOYSA-N 0 0 185.223 0.507 20 30 ACEDRN CC(C)(C)n1nc(N)c(C#N)c1N 91692017 166391950 /nfs/dbraw/zinc/39/19/50/166391950.db2.gz OBDLGNRTCQSFTD-UHFFFAOYSA-N 0 0 179.227 0.674 20 30 ACEDRN CC(C)(C=O)CCO 34265223 166392902 /nfs/dbraw/zinc/39/29/02/166392902.db2.gz YHMMFPKTSXQULG-UHFFFAOYSA-N 0 0 116.160 0.594 20 30 ACEDRN CC(C)(O)C#Cc1cncnc1 6357126 166407981 /nfs/dbraw/zinc/40/79/81/166407981.db2.gz BVYGCHDXOVMZTE-UHFFFAOYSA-N 0 0 162.192 0.599 20 30 ACEDRN CC(C)C(=O)N1CCC[C@H]1C=O 19678897 166423812 /nfs/dbraw/zinc/42/38/12/166423812.db2.gz GMQBWKIBBIKPEK-QMMMGPOBSA-N 0 0 169.224 0.832 20 30 ACEDRN CC(C)CC(=O)NCC#N 5497496 166434499 /nfs/dbraw/zinc/43/44/99/166434499.db2.gz IJLVZJUMKQYMME-UHFFFAOYSA-N 0 0 140.186 0.672 20 30 ACEDRN CC(C)CNC(=O)[C@H](C)N(C)CC#N 45049981 166469828 /nfs/dbraw/zinc/46/98/28/166469828.db2.gz FJFDEVAIYUKWAD-VIFPVBQESA-N 0 0 197.282 0.602 20 30 ACEDRN CC(C)C[C@@H](C#N)NS(C)(=O)=O 58521293 166480350 /nfs/dbraw/zinc/48/03/50/166480350.db2.gz PJZULEXGPNTBRT-ZETCQYMHSA-N 0 0 190.268 0.474 20 30 ACEDRN CC(C)Cn1cnc(C#N)cc1=O 335360456 166505541 /nfs/dbraw/zinc/50/55/41/166505541.db2.gz ITIQIAHPLQFKSF-UHFFFAOYSA-N 0 0 177.207 0.771 20 30 ACEDRN CC(C)N1CC[C@H](N(C)CC#N)C1=O 335724619 166523989 /nfs/dbraw/zinc/52/39/89/166523989.db2.gz NJQNLXOAUKJSNU-VIFPVBQESA-N 0 0 195.266 0.451 20 30 ACEDRN CC(C)NC(=O)CN(C)[C@H](C)CC#N 42291739 166529678 /nfs/dbraw/zinc/52/96/78/166529678.db2.gz IZDLCOPEQSASBU-SECBINFHSA-N 0 0 197.282 0.745 20 30 ACEDRN CC(C)NC(=O)CN(C)CCC#N 19834171 166530826 /nfs/dbraw/zinc/53/08/26/166530826.db2.gz OHVMBZBSIULQHP-UHFFFAOYSA-N 0 0 183.255 0.356 20 30 ACEDRN CC(C)SC/C(N)=N/O 37685802 166564003 /nfs/dbraw/zinc/56/40/03/166564003.db2.gz NYHGFBASBWPUPF-UHFFFAOYSA-N 0 0 148.231 0.874 20 30 ACEDRN C[C@H](CO)CNc1cnccc1C#N 133787348 343926616 /nfs/dbraw/zinc/92/66/16/343926616.db2.gz QJLADRZIZAYKQH-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN CCN(CCC#N)CC[C@H](C)O 133775561 343926617 /nfs/dbraw/zinc/92/66/17/343926617.db2.gz UZMRAZOPKZQBLY-VIFPVBQESA-N 0 0 170.256 0.993 20 30 ACEDRN CC1(C)NC(=O)N(CCCC#N)C1=O 19482552 166693456 /nfs/dbraw/zinc/69/34/56/166693456.db2.gz YINIBFJFUQECFC-UHFFFAOYSA-N 0 0 195.222 0.621 20 30 ACEDRN CC1(O)CN(C(=O)C(C)(C)C#N)C1 306492367 166707867 /nfs/dbraw/zinc/70/78/67/166707867.db2.gz XHBFPYRRNXDCAN-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN CC1(O)CN(C(=O)C2(C#N)CCC2)C1 307557329 166709226 /nfs/dbraw/zinc/70/92/26/166709226.db2.gz BTEFGMZOBJYSSZ-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN CCC(=O)N(C)[C@@H](C)C#N 45142571 166759363 /nfs/dbraw/zinc/75/93/63/166759363.db2.gz TZSVSLGHSNDDJB-LURJTMIESA-N 0 0 140.186 0.767 20 30 ACEDRN CCC(=O)Cn1cccc(C#N)c1=O 306286320 166759553 /nfs/dbraw/zinc/75/95/53/166759553.db2.gz WSXQIRPVDCIRGF-UHFFFAOYSA-N 0 0 190.202 0.699 20 30 ACEDRN CCC(=O)N1CCC[C@@H]1C=O 19678887 166760550 /nfs/dbraw/zinc/76/05/50/166760550.db2.gz IXNYNWGUTSGKAH-SSDOTTSWSA-N 0 0 155.197 0.586 20 30 ACEDRN CCC(=O)N1CCC[C@H]1C=O 19678889 166761883 /nfs/dbraw/zinc/76/18/83/166761883.db2.gz IXNYNWGUTSGKAH-ZETCQYMHSA-N 0 0 155.197 0.586 20 30 ACEDRN CCC(=O)N[C@H](C#N)CC 40351499 166769222 /nfs/dbraw/zinc/76/92/22/166769222.db2.gz NDCHDXUDKUXMFG-LURJTMIESA-N 0 0 140.186 0.815 20 30 ACEDRN CCC(=O)Nc1n[nH]cc1C#N 4353304 166770748 /nfs/dbraw/zinc/77/07/48/166770748.db2.gz FZMCNVCCEVBXDO-UHFFFAOYSA-N 0 0 164.168 0.630 20 30 ACEDRN CCC(C#N)(CC)C(=O)NCCCO 52855588 166778827 /nfs/dbraw/zinc/77/88/27/166778827.db2.gz BFDBKOFFHDLKOT-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@@H](CO)CNc1cnccc1C#N 133787545 343927108 /nfs/dbraw/zinc/92/71/08/343927108.db2.gz QJLADRZIZAYKQH-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN CCC1(CC)C(=O)NC=C(CO)C1=O 5461001 166804806 /nfs/dbraw/zinc/80/48/06/166804806.db2.gz LRBLMOZKEZGJGQ-UHFFFAOYSA-N 0 0 197.234 0.368 20 30 in-vitro ACEDRN CCCC(=O)N1CCN(CC#N)CC1 20180756 166821401 /nfs/dbraw/zinc/82/14/01/166821401.db2.gz VAENXPNURFFQED-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CCCC(=O)NC1(C#N)CCOCC1 71507342 166822727 /nfs/dbraw/zinc/82/27/27/166822727.db2.gz XDDQUPFARSNOLX-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CCCCN(CCO)C(=O)[C@H](C)C#N 44824723 166885873 /nfs/dbraw/zinc/88/58/73/166885873.db2.gz LSHBJRLHJHRQJC-SECBINFHSA-N 0 0 198.266 0.767 20 30 ACEDRN CCCCN(CC(N)=O)C(=O)CC#N 42692004 166887266 /nfs/dbraw/zinc/88/72/66/166887266.db2.gz KSQKZZHWLITPMO-UHFFFAOYSA-N 0 0 197.238 0.014 20 30 ACEDRN CCCN(CCC#N)CC(=O)OC 50066153 166951913 /nfs/dbraw/zinc/95/19/13/166951913.db2.gz RKASAMACPDGRSD-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCCNC(=O)CSCC#N 70187391 166976312 /nfs/dbraw/zinc/97/63/12/166976312.db2.gz LHWLYWDUTXQIMX-UHFFFAOYSA-N 0 0 172.253 0.769 20 30 ACEDRN CCCNC(=O)CN(C)CCC#N 19834142 166976390 /nfs/dbraw/zinc/97/63/90/166976390.db2.gz PJOMPMBXORNZRC-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CCCNC(=O)CN(C)C[C@H](C)C#N 48694700 166977304 /nfs/dbraw/zinc/97/73/04/166977304.db2.gz AUTCQKHNUUCMRS-SECBINFHSA-N 0 0 197.282 0.604 20 30 ACEDRN CCCNC(=O)CN(CC)CCC#N 42454520 166978112 /nfs/dbraw/zinc/97/81/12/166978112.db2.gz UNSORWBEFFZYNN-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CCCS(=O)(=O)N[C@@H](C)C#N 40362731 167020464 /nfs/dbraw/zinc/02/04/64/167020464.db2.gz WCURTQBNBFZYSS-LURJTMIESA-N 0 0 176.241 0.228 20 30 ACEDRN CCCS(=O)(=O)N(CC)CC#N 44411892 167020506 /nfs/dbraw/zinc/02/05/06/167020506.db2.gz NFDIFMBPNQQXRM-UHFFFAOYSA-N 0 0 190.268 0.572 20 30 ACEDRN CCCS(=O)(=O)N(C)[C@@H](C)C#N 45143481 167020550 /nfs/dbraw/zinc/02/05/50/167020550.db2.gz ZGQKJEQOVNOHKS-ZETCQYMHSA-N 0 0 190.268 0.570 20 30 ACEDRN CCCS(=O)(=O)N(C)[C@H](C)C#N 45143483 167020897 /nfs/dbraw/zinc/02/08/97/167020897.db2.gz ZGQKJEQOVNOHKS-SSDOTTSWSA-N 0 0 190.268 0.570 20 30 ACEDRN CCCS(=O)(=O)N[C@H](C)CC#N 50336703 167020928 /nfs/dbraw/zinc/02/09/28/167020928.db2.gz NTGJEUQXYGDZSZ-SSDOTTSWSA-N 0 0 190.268 0.618 20 30 ACEDRN CCCS(=O)(=O)NCCC#N 54157702 167021605 /nfs/dbraw/zinc/02/16/05/167021605.db2.gz ZFYDSUZPDKHIHM-UHFFFAOYSA-N 0 0 176.241 0.229 20 30 ACEDRN CCCS(=O)(=O)N[C@@H](C)CC#N 50336700 167021987 /nfs/dbraw/zinc/02/19/87/167021987.db2.gz NTGJEUQXYGDZSZ-ZETCQYMHSA-N 0 0 190.268 0.618 20 30 ACEDRN CCC[C@@H]1NC(=O)N(CCC#N)C1=O 19431230 167056822 /nfs/dbraw/zinc/05/68/22/167056822.db2.gz RVTCFDJZVQYQMV-ZETCQYMHSA-N 0 0 195.222 0.621 20 30 ACEDRN CCC[C@@]1(C)C(=O)NCCN1CC#N 335730344 167059064 /nfs/dbraw/zinc/05/90/64/167059064.db2.gz MAHRCHBFGUDZPK-JTQLQIEISA-N 0 0 195.266 0.501 20 30 ACEDRN N#CCC(=O)NCCCn1cccn1 134017803 343931626 /nfs/dbraw/zinc/93/16/26/343931626.db2.gz LKQVQHCHLQFYFR-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN CCC[C@H]1NC(=O)N(CCC#N)C1=O 19431232 167090622 /nfs/dbraw/zinc/09/06/22/167090622.db2.gz RVTCFDJZVQYQMV-SSDOTTSWSA-N 0 0 195.222 0.621 20 30 ACEDRN CCC[C@]1(C)C(=O)NCCN1CC#N 335730345 167096205 /nfs/dbraw/zinc/09/62/05/167096205.db2.gz MAHRCHBFGUDZPK-SNVBAGLBSA-N 0 0 195.266 0.501 20 30 ACEDRN CCCn1cnc(C#N)cc1=O 335357161 167120415 /nfs/dbraw/zinc/12/04/15/167120415.db2.gz AEZYKZBDVQYVMA-UHFFFAOYSA-N 0 0 163.180 0.525 20 30 ACEDRN CCCn1cncc(C#N)c1=O 253576950 167122506 /nfs/dbraw/zinc/12/25/06/167122506.db2.gz WMFKLJBRNWDIIR-UHFFFAOYSA-N 0 0 163.180 0.525 20 30 ACEDRN CCN(C(=O)CC#N)C1CC1 37080136 167124654 /nfs/dbraw/zinc/12/46/54/167124654.db2.gz GKOZVMYPAORWTG-UHFFFAOYSA-N 0 0 152.197 0.911 20 30 ACEDRN CCN(C)C(=O)CC#N 37078978 167129939 /nfs/dbraw/zinc/12/99/39/167129939.db2.gz OOKDKRGEASFNIU-UHFFFAOYSA-N 0 0 126.159 0.378 20 30 ACEDRN CCN(C)C(=O)CN(C)C[C@@H](C)C#N 42324234 167130416 /nfs/dbraw/zinc/13/04/16/167130416.db2.gz UNMREAWAMRDWGY-VIFPVBQESA-N 0 0 197.282 0.556 20 30 ACEDRN CCN(C)C(=O)C1(C#N)CCOCC1 44765460 167131454 /nfs/dbraw/zinc/13/14/54/167131454.db2.gz XIRCDUCIQFQTLW-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CCN(C)C(=O)CN(C)C[C@H](C)C#N 42324237 167132415 /nfs/dbraw/zinc/13/24/15/167132415.db2.gz UNMREAWAMRDWGY-SECBINFHSA-N 0 0 197.282 0.556 20 30 ACEDRN CCN(C)C(=O)Cn1ccc(C#N)c1 335806473 167133258 /nfs/dbraw/zinc/13/32/58/167133258.db2.gz VMUIBAPNFRKODS-UHFFFAOYSA-N 0 0 191.234 0.838 20 30 ACEDRN CCN(C)C(=O)[C@H](C)C#N 44814820 167136425 /nfs/dbraw/zinc/13/64/25/167136425.db2.gz BGYYGENARUYSSN-ZCFIWIBFSA-N 0 0 140.186 0.624 20 30 ACEDRN CCN(C)C(=O)c1c[nH]c(C#N)c1 307142747 167137546 /nfs/dbraw/zinc/13/75/46/167137546.db2.gz KMSAPUORERIKMW-UHFFFAOYSA-N 0 0 177.207 0.978 20 30 ACEDRN CCN(C)C(=O)[C@@H](C)C#N 44814818 167137553 /nfs/dbraw/zinc/13/75/53/167137553.db2.gz BGYYGENARUYSSN-LURJTMIESA-N 0 0 140.186 0.624 20 30 ACEDRN CCN(C)C(=O)c1cc(C#N)c[nH]1 306230390 167137869 /nfs/dbraw/zinc/13/78/69/167137869.db2.gz ZNKWCCQBDQGSTR-UHFFFAOYSA-N 0 0 177.207 0.978 20 30 ACEDRN CCN(C)C(=O)c1ccc(C#N)[nH]1 306640036 167140124 /nfs/dbraw/zinc/14/01/24/167140124.db2.gz JBDQBXCNGGFCQS-UHFFFAOYSA-N 0 0 177.207 0.978 20 30 ACEDRN CCN(CC(=O)NC)C[C@H](C)C#N 42318543 167152236 /nfs/dbraw/zinc/15/22/36/167152236.db2.gz HVRAMENDQRKVFE-MRVPVSSYSA-N 0 0 183.255 0.214 20 30 ACEDRN CCN(CC#N)CC(=O)NCC(C)C 45061550 167152667 /nfs/dbraw/zinc/15/26/67/167152667.db2.gz MGFOYOGPFIFELK-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CCN(CC#N)CCCC(=O)OC 45060989 167153063 /nfs/dbraw/zinc/15/30/63/167153063.db2.gz MLOBSRRPYMRHDT-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCN(CC#N)CC(=O)OC(C)C 45062002 167153096 /nfs/dbraw/zinc/15/30/96/167153096.db2.gz VOCFHWQBSCGKSW-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CCOC1 45049501 167153239 /nfs/dbraw/zinc/15/32/39/167153239.db2.gz WMFBLHXMUDYKKX-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN CCN(CC#N)CC(=O)NC1CC1 45061311 167153350 /nfs/dbraw/zinc/15/33/50/167153350.db2.gz CDWMAWCPFRZXAH-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN CCN(CC#N)C(=O)c1cc[nH]n1 59882715 167153352 /nfs/dbraw/zinc/15/33/52/167153352.db2.gz VKQWSVFCPSHOKQ-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CCC[N@@H+]1C 335104946 167153423 /nfs/dbraw/zinc/15/34/23/167153423.db2.gz RIPBOHJFGMTPDZ-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CCN(CC#N)C(=O)c1ccon1 45049520 167153478 /nfs/dbraw/zinc/15/34/78/167153478.db2.gz YMRUAFAJYDEAPT-UHFFFAOYSA-N 0 0 179.179 0.660 20 30 ACEDRN CCN(CC#N)S(=O)(=O)CC 44411886 167153498 /nfs/dbraw/zinc/15/34/98/167153498.db2.gz OTGLMDSUDNSFAM-UHFFFAOYSA-N 0 0 176.241 0.182 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CCCO1 45049306 167153559 /nfs/dbraw/zinc/15/35/59/167153559.db2.gz LQBQZFUQTKOFBE-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CCN(CC(=O)NC)C[C@@H](C)C#N 42318539 167153611 /nfs/dbraw/zinc/15/36/11/167153611.db2.gz HVRAMENDQRKVFE-QMMMGPOBSA-N 0 0 183.255 0.214 20 30 ACEDRN CCN(CC#N)CC(=O)OC 45061508 167153781 /nfs/dbraw/zinc/15/37/81/167153781.db2.gz IGKABNVHZXDKFQ-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN CCN(CC#N)CC(=O)N1CCCC1 45061265 167153853 /nfs/dbraw/zinc/15/38/53/167153853.db2.gz NZRPWPFHJKKFTD-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CCN(CC(=O)N(C)C)C[C@@H](C)C#N 42318547 167154021 /nfs/dbraw/zinc/15/40/21/167154021.db2.gz LAZFINNDOCGEIZ-VIFPVBQESA-N 0 0 197.282 0.556 20 30 ACEDRN CCN(CC#N)[C@@H]1CCOC1=O 45060562 167154031 /nfs/dbraw/zinc/15/40/31/167154031.db2.gz NMNZIYYPZBKWDA-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN CCN(CC(=O)N(C)C)[C@@H](C)C#N 43522190 167154037 /nfs/dbraw/zinc/15/40/37/167154037.db2.gz KXEPIFIIPGEQKD-QMMMGPOBSA-N 0 0 183.255 0.309 20 30 ACEDRN CCN(CC#N)CC(=O)NC(C)C 44292567 167154055 /nfs/dbraw/zinc/15/40/55/167154055.db2.gz HHQCCNJKUKYAJC-UHFFFAOYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCN(CC(=O)N(C)C)C[C@H](C)C#N 42318551 167154085 /nfs/dbraw/zinc/15/40/85/167154085.db2.gz LAZFINNDOCGEIZ-SECBINFHSA-N 0 0 197.282 0.556 20 30 ACEDRN CCN(CC#N)C(=O)C(F)(F)F 45049498 167154264 /nfs/dbraw/zinc/15/42/64/167154264.db2.gz OJZYHNFQJVXBAZ-UHFFFAOYSA-N 0 0 180.129 0.921 20 30 ACEDRN CCN(CC#N)CCC(=O)OC 50053416 167154298 /nfs/dbraw/zinc/15/42/98/167154298.db2.gz SCEFUBHDAVTNKK-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CCCO1 45049307 167154483 /nfs/dbraw/zinc/15/44/83/167154483.db2.gz LQBQZFUQTKOFBE-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CCN(CC#N)CCOC 44384196 167154538 /nfs/dbraw/zinc/15/45/38/167154538.db2.gz ONPUBWWSAXTJTK-UHFFFAOYSA-N 0 0 142.202 0.478 20 30 ACEDRN CCN(CC#N)Cc1cnn(C)c1 50539875 167154567 /nfs/dbraw/zinc/15/45/67/167154567.db2.gz UTILCIKKUBMLRS-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN CCN(CC#N)CCCO 45061794 167154585 /nfs/dbraw/zinc/15/45/85/167154585.db2.gz MBHLSUJZMKDXMI-UHFFFAOYSA-N 0 0 142.202 0.214 20 30 ACEDRN CCN(CC#N)C(=O)COC 45049328 167154599 /nfs/dbraw/zinc/15/45/99/167154599.db2.gz XSTHTLDNSPAJDO-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN CCN(CC#N)C[C@@H](C)C#N 44389176 167154681 /nfs/dbraw/zinc/15/46/81/167154681.db2.gz KRJHRCCVLSUXKQ-QMMMGPOBSA-N 0 0 151.213 0.992 20 30 ACEDRN CCN(CC(=O)N(C)C)[C@H](C)C#N 43522193 167154712 /nfs/dbraw/zinc/15/47/12/167154712.db2.gz KXEPIFIIPGEQKD-MRVPVSSYSA-N 0 0 183.255 0.309 20 30 ACEDRN CCN(CC#N)S(=O)(=O)C1CC1 70908622 167154765 /nfs/dbraw/zinc/15/47/65/167154765.db2.gz UPXLXAHVPURCKQ-UHFFFAOYSA-N 0 0 188.252 0.324 20 30 ACEDRN CCN(CC#N)C(=O)c1cc(C)no1 45049519 167154911 /nfs/dbraw/zinc/15/49/11/167154911.db2.gz IWKDUOFQXHPYHO-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CCOC1 45049502 167155125 /nfs/dbraw/zinc/15/51/25/167155125.db2.gz WMFBLHXMUDYKKX-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN CCN(CC#N)C(=O)OC 45049585 167155231 /nfs/dbraw/zinc/15/52/31/167155231.db2.gz XPOQBXIXYDAUHQ-UHFFFAOYSA-N 0 0 142.158 0.598 20 30 ACEDRN CCN(CC#N)CC(C)(C)O 45061657 167155389 /nfs/dbraw/zinc/15/53/89/167155389.db2.gz RMAOXKSDHYITTP-UHFFFAOYSA-N 0 0 156.229 0.603 20 30 ACEDRN CCN(CC#N)C[C@H](C)C#N 44389179 167155441 /nfs/dbraw/zinc/15/54/41/167155441.db2.gz KRJHRCCVLSUXKQ-MRVPVSSYSA-N 0 0 151.213 0.992 20 30 ACEDRN CCN(CC#N)[C@H]1CCOC1=O 45060564 167155473 /nfs/dbraw/zinc/15/54/73/167155473.db2.gz NMNZIYYPZBKWDA-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN CCN(CC#N)C(=O)C1(O)CCCC1 335937046 167155479 /nfs/dbraw/zinc/15/54/79/167155479.db2.gz AHXDQJCGRAVTRA-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN CCN(CC#N)CC(=O)N(C)CC 45060973 167155495 /nfs/dbraw/zinc/15/54/95/167155495.db2.gz PSRVUSCCXWYYCA-UHFFFAOYSA-N 0 0 183.255 0.310 20 30 ACEDRN CCN(CC#N)C(=O)c1cn[nH]c1 59882710 167155575 /nfs/dbraw/zinc/15/55/75/167155575.db2.gz PAFJCUAKOADTNY-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CC[N@@H+](CC(=O)[O-])C[C@@H](C)C#N 42447457 167157800 /nfs/dbraw/zinc/15/78/00/167157800.db2.gz PAKHOXPDMPBPOJ-ZETCQYMHSA-N 0 0 170.212 0.553 20 30 ACEDRN CCN(CC(=O)OC)C[C@H](C)C#N 42447466 167157979 /nfs/dbraw/zinc/15/79/79/167157979.db2.gz XTOFLTXVRIPYCX-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCN(CC(=O)OC)C[C@@H](C)C#N 42447464 167158276 /nfs/dbraw/zinc/15/82/76/167158276.db2.gz XTOFLTXVRIPYCX-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CC[N@@H+](CC(=O)[O-])C[C@H](C)C#N 42447459 167159391 /nfs/dbraw/zinc/15/93/91/167159391.db2.gz PAKHOXPDMPBPOJ-SSDOTTSWSA-N 0 0 170.212 0.553 20 30 ACEDRN CCN(CC)C(=O)CN(C)CCC#N 19834181 167161135 /nfs/dbraw/zinc/16/11/35/167161135.db2.gz PEFQMFHHGACRRE-UHFFFAOYSA-N 0 0 197.282 0.700 20 30 ACEDRN CCN(CCC#N)CCOC 42318083 167175627 /nfs/dbraw/zinc/17/56/27/167175627.db2.gz WJLCUHKZVUGCND-UHFFFAOYSA-N 0 0 156.229 0.868 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H]1CCOC1 42454314 167175733 /nfs/dbraw/zinc/17/57/33/167175733.db2.gz NEAHDTDBKOHPTE-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H](C)C#N 44826472 167175759 /nfs/dbraw/zinc/17/57/59/167175759.db2.gz BLUAYUIERLAWPP-QMMMGPOBSA-N 0 0 179.223 0.908 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H](C)C#N 44826473 167175932 /nfs/dbraw/zinc/17/59/32/167175932.db2.gz BLUAYUIERLAWPP-MRVPVSSYSA-N 0 0 179.223 0.908 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H]1CCOC1 42454315 167176001 /nfs/dbraw/zinc/17/60/01/167176001.db2.gz NEAHDTDBKOHPTE-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CCN(CCC#N)C[C@@H](C)O 42451036 167176790 /nfs/dbraw/zinc/17/67/90/167176790.db2.gz IZDXHXMMHOKMJJ-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN CCN(CCC#N)C(=O)COC 42454160 167176797 /nfs/dbraw/zinc/17/67/97/167176797.db2.gz QVWONCBVGCCWPC-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCN(CCC#N)C(=O)OC 42454324 167176808 /nfs/dbraw/zinc/17/68/08/167176808.db2.gz IELSQGHGJSXKAZ-UHFFFAOYSA-N 0 0 156.185 0.988 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H]1CCCO1 42454152 167176867 /nfs/dbraw/zinc/17/68/67/167176867.db2.gz KGCYYQKHMRTSKI-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCN(CCC#N)CC(=O)N(C)CC 42454445 167176937 /nfs/dbraw/zinc/17/69/37/167176937.db2.gz FQVDHQVIDFMJSD-UHFFFAOYSA-N 0 0 197.282 0.700 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H]1CCCO1 42454153 167177090 /nfs/dbraw/zinc/17/70/90/167177090.db2.gz KGCYYQKHMRTSKI-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCN(CCC#N)CCCO 42451034 167177360 /nfs/dbraw/zinc/17/73/60/167177360.db2.gz BCAHHCNLWFLKPA-UHFFFAOYSA-N 0 0 156.229 0.604 20 30 ACEDRN CCN(CCC#N)CC(=O)NC(C)C 48582741 167177581 /nfs/dbraw/zinc/17/75/81/167177581.db2.gz QBRHWSHLVXWJQV-UHFFFAOYSA-N 0 0 197.282 0.747 20 30 ACEDRN CCN(CCC#N)CC(=O)OC 42450863 167177811 /nfs/dbraw/zinc/17/78/11/167177811.db2.gz MSSOBJSJUXTIHK-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCN(CCC#N)CC(=O)NC1CC1 42454466 167177865 /nfs/dbraw/zinc/17/78/65/167177865.db2.gz AGRXQNOAISWGEH-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CCN(CCC#N)[C@H](C)C(=O)N(C)C 42454497 167178408 /nfs/dbraw/zinc/17/84/08/167178408.db2.gz GEPBPTLGDUZOPE-SECBINFHSA-N 0 0 197.282 0.699 20 30 ACEDRN CCN(CCC#N)[C@@H](C)C(=O)N(C)C 42454496 167178427 /nfs/dbraw/zinc/17/84/27/167178427.db2.gz GEPBPTLGDUZOPE-VIFPVBQESA-N 0 0 197.282 0.699 20 30 ACEDRN CCN(CCC#N)C[C@H](C)O 42451038 167178584 /nfs/dbraw/zinc/17/85/84/167178584.db2.gz IZDXHXMMHOKMJJ-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN CCN(CCC#N)S(C)(=O)=O 32006883 167178620 /nfs/dbraw/zinc/17/86/20/167178620.db2.gz ZLFGDKNAXSFBHV-UHFFFAOYSA-N 0 0 176.241 0.182 20 30 ACEDRN CCN(CCCC#N)CC(=O)OC 49947677 167178884 /nfs/dbraw/zinc/17/88/84/167178884.db2.gz KOVRBTXLZLZSPS-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCN(CCC#N)[C@H](C)C(N)=O 42454405 167179269 /nfs/dbraw/zinc/17/92/69/167179269.db2.gz SQNIQBOGNKAIGZ-SSDOTTSWSA-N 0 0 169.228 0.096 20 30 ACEDRN CCN(CCC#N)S(=O)(=O)CC 32008270 167179464 /nfs/dbraw/zinc/17/94/64/167179464.db2.gz DUMHJPBLMHKPIX-UHFFFAOYSA-N 0 0 190.268 0.572 20 30 ACEDRN CC[N@H+](CCC#N)[C@@H](C)C(=O)[O-] 42450859 167179677 /nfs/dbraw/zinc/17/96/77/167179677.db2.gz GSBRNMRCMNKMBI-ZETCQYMHSA-N 0 0 170.212 0.695 20 30 ACEDRN CCN(CCC#N)[C@@H]1CCOC1=O 42454489 167179702 /nfs/dbraw/zinc/17/97/02/167179702.db2.gz MJGWXPGUKYEUAY-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CCN(CCC#N)[C@H]1CCOC1=O 42454490 167179966 /nfs/dbraw/zinc/17/99/66/167179966.db2.gz MJGWXPGUKYEUAY-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CC[N@H+](CCCC#N)CC(=O)[O-] 38017895 167180111 /nfs/dbraw/zinc/18/01/11/167180111.db2.gz QOIWUQRFSCZYRU-UHFFFAOYSA-N 0 0 170.212 0.697 20 30 ACEDRN CC[N@H+](CCC#N)[C@H](C)C(=O)[O-] 42450861 167180801 /nfs/dbraw/zinc/18/08/01/167180801.db2.gz GSBRNMRCMNKMBI-SSDOTTSWSA-N 0 0 170.212 0.695 20 30 ACEDRN CCN(CCC#N)[C@@H](C)C(N)=O 42454404 167181148 /nfs/dbraw/zinc/18/11/48/167181148.db2.gz SQNIQBOGNKAIGZ-ZETCQYMHSA-N 0 0 169.228 0.096 20 30 ACEDRN CCN(CCC#N)[C@H](C)C(=O)OC 43628542 167181185 /nfs/dbraw/zinc/18/11/85/167181185.db2.gz SKKTYBRKUIKYHE-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(CCC#N)[C@@H](C)C(=O)OC 43628539 167181267 /nfs/dbraw/zinc/18/12/67/167181267.db2.gz SKKTYBRKUIKYHE-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(CCO)C[C@H](C)C#N 31945900 167183620 /nfs/dbraw/zinc/18/36/20/167183620.db2.gz ORSBWMHNLXYWPX-MRVPVSSYSA-N 0 0 156.229 0.460 20 30 ACEDRN CCN(CCO)C[C@@H](C)C#N 31945899 167185078 /nfs/dbraw/zinc/18/50/78/167185078.db2.gz ORSBWMHNLXYWPX-QMMMGPOBSA-N 0 0 156.229 0.460 20 30 ACEDRN CCN(CCO)CCC#N 31945991 167186454 /nfs/dbraw/zinc/18/64/54/167186454.db2.gz JOGVCMRQCJYZPI-UHFFFAOYSA-N 0 0 142.202 0.214 20 30 ACEDRN CCN(CCO)c1ncccc1C#N 37847132 167186931 /nfs/dbraw/zinc/18/69/31/167186931.db2.gz FCXLXDRSUMBYSZ-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN CCN(CCOC)C(=O)[C@H](C)C#N 44824734 167187692 /nfs/dbraw/zinc/18/76/92/167187692.db2.gz XJWRDUGCVLOSBS-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)CC#N 42448208 167187714 /nfs/dbraw/zinc/18/77/14/167187714.db2.gz LFNWJFPAWYOPFH-QMMMGPOBSA-N 0 0 179.223 0.908 20 30 ACEDRN CCN(C[C@@H](C)C#N)S(C)(=O)=O 42302053 167187832 /nfs/dbraw/zinc/18/78/32/167187832.db2.gz RUBWFMHXXJUEDJ-ZETCQYMHSA-N 0 0 190.268 0.428 20 30 ACEDRN CCN(C[C@@H](C)C#N)[C@@H](C)C(N)=O 42449491 167188537 /nfs/dbraw/zinc/18/85/37/167188537.db2.gz CFWOQZKZAIKZEX-YUMQZZPRSA-N 0 0 183.255 0.342 20 30 ACEDRN CC[N@H+](C[C@@H](C)C#N)[C@@H](C)C(=O)[O-] 42447461 167188692 /nfs/dbraw/zinc/18/86/92/167188692.db2.gz GORVOHFLSZWXEZ-YUMQZZPRSA-N 0 0 184.239 0.941 20 30 ACEDRN CCN(CCOC)[C@@H](C)C#N 43522169 167188719 /nfs/dbraw/zinc/18/87/19/167188719.db2.gz UXRSXQULUDRWQL-QMMMGPOBSA-N 0 0 156.229 0.867 20 30 ACEDRN CCN(CCOC)C(=O)[C@@H](C)C#N 44824733 167188855 /nfs/dbraw/zinc/18/88/55/167188855.db2.gz XJWRDUGCVLOSBS-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CCN(C[C@@H](C)C#N)[C@@H]1CCOC1=O 42449649 167188953 /nfs/dbraw/zinc/18/89/53/167188953.db2.gz IJCAOTLBNGEHDH-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(CCOC)[C@H](C)C#N 43522172 167190040 /nfs/dbraw/zinc/19/00/40/167190040.db2.gz UXRSXQULUDRWQL-MRVPVSSYSA-N 0 0 156.229 0.867 20 30 ACEDRN CCN(CCO)c1ccc(C#N)cn1 37855686 167190182 /nfs/dbraw/zinc/19/01/82/167190182.db2.gz QLIRDZCJDBDYBB-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)COC 42296270 167190301 /nfs/dbraw/zinc/19/03/01/167190301.db2.gz QUWOOFVWLRYIOV-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CC[N@H+](C[C@H](C)C#N)[C@@H](C)C(=O)[O-] 42447463 167191456 /nfs/dbraw/zinc/19/14/56/167191456.db2.gz GORVOHFLSZWXEZ-SFYZADRCSA-N 0 0 184.239 0.941 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)CC#N 42448210 167192355 /nfs/dbraw/zinc/19/23/55/167192355.db2.gz LFNWJFPAWYOPFH-MRVPVSSYSA-N 0 0 179.223 0.908 20 30 ACEDRN CCN(C[C@H](C)C#N)[C@@H](C)C(N)=O 42449493 167192396 /nfs/dbraw/zinc/19/23/96/167192396.db2.gz CFWOQZKZAIKZEX-SFYZADRCSA-N 0 0 183.255 0.342 20 30 ACEDRN CCN(C[C@H](C)C#N)S(C)(=O)=O 42302058 167192569 /nfs/dbraw/zinc/19/25/69/167192569.db2.gz RUBWFMHXXJUEDJ-SSDOTTSWSA-N 0 0 190.268 0.428 20 30 ACEDRN CCN(C[C@@H]1CCCO1)C(=O)CC#N 42308880 167192705 /nfs/dbraw/zinc/19/27/05/167192705.db2.gz QPJSZJLEINGZCJ-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCN(C[C@H]1CCCO1)C(=O)CC#N 42308881 167192742 /nfs/dbraw/zinc/19/27/42/167192742.db2.gz QPJSZJLEINGZCJ-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)COC 42296275 167193823 /nfs/dbraw/zinc/19/38/23/167193823.db2.gz QUWOOFVWLRYIOV-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCN(C[C@H](C)C#N)[C@@H]1CCOC1=O 42449651 167194690 /nfs/dbraw/zinc/19/46/90/167194690.db2.gz IJCAOTLBNGEHDH-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN1CCN(C(=O)[C@H](C)C#N)CC1 44812041 167211274 /nfs/dbraw/zinc/21/12/74/167211274.db2.gz MAMVPOCHSGZYEK-SECBINFHSA-N 0 0 195.266 0.310 20 30 ACEDRN CCN1CCN(C(=O)[C@@H](C)C#N)CC1 44812038 167213083 /nfs/dbraw/zinc/21/30/83/167213083.db2.gz MAMVPOCHSGZYEK-VIFPVBQESA-N 0 0 195.266 0.310 20 30 ACEDRN CCNC(=O)CN(C)C[C@@H](C)C#N 42326270 167232448 /nfs/dbraw/zinc/23/24/48/167232448.db2.gz KRPCFEIAKSWCGR-QMMMGPOBSA-N 0 0 183.255 0.214 20 30 ACEDRN CCNC(=O)CN(C)[C@H](C)CC#N 42375325 167232762 /nfs/dbraw/zinc/23/27/62/167232762.db2.gz OPNWZDYAZRXTII-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCNC(=O)CN(C)[C@@H](C)CC#N 42375324 167233245 /nfs/dbraw/zinc/23/32/45/167233245.db2.gz OPNWZDYAZRXTII-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CCNC(=O)CCN(C)C[C@H](C)C#N 49574204 167233261 /nfs/dbraw/zinc/23/32/61/167233261.db2.gz XIMKQGPNGBWNSR-SECBINFHSA-N 0 0 197.282 0.604 20 30 ACEDRN CCNC(=O)CN(CC)[C@H](C)C#N 48583204 167233403 /nfs/dbraw/zinc/23/34/03/167233403.db2.gz QYUZCQGVNSJTMH-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCNC(=O)CN(C)C[C@H](C)C#N 42326273 167233453 /nfs/dbraw/zinc/23/34/53/167233453.db2.gz KRPCFEIAKSWCGR-MRVPVSSYSA-N 0 0 183.255 0.214 20 30 ACEDRN CCNC(=O)CN(CC)CCCC#N 48695315 167233626 /nfs/dbraw/zinc/23/36/26/167233626.db2.gz XNYZQLKZRFGJAO-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CCNC(=O)CCN(C)C[C@@H](C)C#N 49574203 167233798 /nfs/dbraw/zinc/23/37/98/167233798.db2.gz XIMKQGPNGBWNSR-VIFPVBQESA-N 0 0 197.282 0.604 20 30 ACEDRN CCNC(=O)CN(CC)C[C@@H](C)C#N 48695317 167234934 /nfs/dbraw/zinc/23/49/34/167234934.db2.gz ZWWNYIMPGLIZMV-VIFPVBQESA-N 0 0 197.282 0.604 20 30 ACEDRN CCNC(=O)CN(CC)C[C@H](C)C#N 48695319 167235113 /nfs/dbraw/zinc/23/51/13/167235113.db2.gz ZWWNYIMPGLIZMV-SECBINFHSA-N 0 0 197.282 0.604 20 30 ACEDRN CCNC(=O)CN(CC)CCC#N 48583181 167235345 /nfs/dbraw/zinc/23/53/45/167235345.db2.gz MWVWUWKSMJWLTJ-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CCNC(=O)CN(CC)[C@@H](C)C#N 48583200 167235512 /nfs/dbraw/zinc/23/55/12/167235512.db2.gz QYUZCQGVNSJTMH-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CCNC(=O)Cn1cc(C#N)c(C)n1 335804582 167239936 /nfs/dbraw/zinc/23/99/36/167239936.db2.gz IYRXGRJVFIHNIZ-UHFFFAOYSA-N 0 0 192.222 0.199 20 30 ACEDRN CCNC(=O)Cc1noc(C)c1C#N 336123993 167240472 /nfs/dbraw/zinc/24/04/72/167240472.db2.gz SFFWQRFLLWPIMK-UHFFFAOYSA-N 0 0 193.206 0.533 20 30 ACEDRN CCNC(=O)Cn1ccc(C#N)c1 307285543 167242446 /nfs/dbraw/zinc/24/24/46/167242446.db2.gz MRGHUYNKVKAOBZ-UHFFFAOYSA-N 0 0 177.207 0.496 20 30 ACEDRN CCNC(=O)c1ccc(C#N)[nH]1 306497789 167252949 /nfs/dbraw/zinc/25/29/49/167252949.db2.gz SBRXVJWKTPOUNR-UHFFFAOYSA-N 0 0 163.180 0.636 20 30 ACEDRN CCNC(=O)c1c[nH]c(C#N)c1 306476705 167253126 /nfs/dbraw/zinc/25/31/26/167253126.db2.gz JOOKTUDBUQUPFD-UHFFFAOYSA-N 0 0 163.180 0.636 20 30 ACEDRN CCNC(=O)c1cc(C#N)c[nH]1 306448066 167253728 /nfs/dbraw/zinc/25/37/28/167253728.db2.gz WHDRHBZZLJEHDD-UHFFFAOYSA-N 0 0 163.180 0.636 20 30 ACEDRN CCNC(=O)c1cnn(C)c1C#N 306377344 167254840 /nfs/dbraw/zinc/25/48/40/167254840.db2.gz MUOWFWOMENWEFB-UHFFFAOYSA-N 0 0 178.195 0.041 20 30 ACEDRN CSCCN(C)CC#N 134392095 343942424 /nfs/dbraw/zinc/94/24/24/343942424.db2.gz QTDDTZVECBYQJQ-UHFFFAOYSA-N 0 0 144.243 0.805 20 30 ACEDRN CCOC(=O)CCNC(=O)[C@H](C)C#N 41680680 167329030 /nfs/dbraw/zinc/32/90/30/167329030.db2.gz QXMUXOCHWBUXJN-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN CCOC(=O)CCN[C@H](C)CC#N 45702636 167329062 /nfs/dbraw/zinc/32/90/62/167329062.db2.gz MTWIOYOWFKTDAR-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOC(=O)CCNC(=O)[C@@H](C)C#N 41680679 167329643 /nfs/dbraw/zinc/32/96/43/167329643.db2.gz QXMUXOCHWBUXJN-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN CCOC(=O)CCN(C)CC#N 50067174 167330752 /nfs/dbraw/zinc/33/07/52/167330752.db2.gz LPVMVYMMTJAYPU-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOC(=O)CCN[C@@H](C)CC#N 45702632 167331152 /nfs/dbraw/zinc/33/11/52/167331152.db2.gz MTWIOYOWFKTDAR-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOC(=O)CNC(=O)[C@H](C#N)CC 44823666 167332601 /nfs/dbraw/zinc/33/26/01/167332601.db2.gz JZUPCAWLCKBIRY-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN CCOC(=O)CN(CC#N)C1CC1 49573402 167332925 /nfs/dbraw/zinc/33/29/25/167332925.db2.gz LFPRDXVNHDINBJ-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN CCOC(=O)CN(C)C(=O)[C@@H](C)C#N 44826110 167333032 /nfs/dbraw/zinc/33/30/32/167333032.db2.gz CUYPTHXPUSHATC-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN CCOC(=O)CN(C)CCCC#N 50066430 167333212 /nfs/dbraw/zinc/33/32/12/167333212.db2.gz KGAAKMVRKIJHSA-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCOC(=O)CN(CC)C(=O)CC#N 42559562 167333490 /nfs/dbraw/zinc/33/34/90/167333490.db2.gz UEBGYHSFNMDGKO-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN CCOC(=O)CN(C)C(=O)[C@H](C)C#N 44826111 167333623 /nfs/dbraw/zinc/33/36/23/167333623.db2.gz CUYPTHXPUSHATC-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN CCOC(=O)CN(C)[C@@H](C)CC#N 50066458 167333689 /nfs/dbraw/zinc/33/36/89/167333689.db2.gz JQHVMFOTVWPYDD-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOC(=O)CN(C)C[C@H](C)C#N 42455915 167333887 /nfs/dbraw/zinc/33/38/87/167333887.db2.gz QCHFYXIKDJRASP-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCOC(=O)CN(C)[C@H](C)CC#N 50066459 167333993 /nfs/dbraw/zinc/33/39/93/167333993.db2.gz JQHVMFOTVWPYDD-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOC(=O)CNC(=O)[C@@H](C#N)CC 44823667 167333995 /nfs/dbraw/zinc/33/39/95/167333995.db2.gz JZUPCAWLCKBIRY-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN CCOC(=O)CN(C)CCC#N 19834175 167334192 /nfs/dbraw/zinc/33/41/92/167334192.db2.gz SSEOQWVPCIQXBX-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOC(=O)CN(CC)CCC#N 42450865 167334203 /nfs/dbraw/zinc/33/42/03/167334203.db2.gz SBRZHOLDWCTIFF-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCOC(=O)CN(C)C[C@@H](C)C#N 42455914 167334278 /nfs/dbraw/zinc/33/42/78/167334278.db2.gz QCHFYXIKDJRASP-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CCOC(=O)CN(C1CC1)[C@@H](C)C#N 50063801 167334385 /nfs/dbraw/zinc/33/43/85/167334385.db2.gz XNXCLDSVWAIGPT-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN CCOC(=O)CN(C1CC1)[C@H](C)C#N 50063802 167334463 /nfs/dbraw/zinc/33/44/63/167334463.db2.gz XNXCLDSVWAIGPT-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN CCOC(=O)Cc1nccnc1C#N 97758565 167338962 /nfs/dbraw/zinc/33/89/62/167338962.db2.gz JCNWSIZOEFVXNL-UHFFFAOYSA-N 0 0 191.190 0.454 20 30 ACEDRN CCOC(=O)N1CCC[C@@H]2O[C@@H]21 39138943 167341580 /nfs/dbraw/zinc/34/15/80/167341580.db2.gz YLVMNNQUWKXAHL-BQBZGAKWSA-N 0 0 171.196 0.964 20 30 ACEDRN CCOC(=O)N1CCN(CC#N)CC1 70130882 167341620 /nfs/dbraw/zinc/34/16/20/167341620.db2.gz SGUWICZLPJPOSU-UHFFFAOYSA-N 0 0 197.238 0.284 20 30 ACEDRN CCOC(=O)N1CCC[C@H]2O[C@H]21 39138944 167342333 /nfs/dbraw/zinc/34/23/33/167342333.db2.gz YLVMNNQUWKXAHL-RNFRBKRXSA-N 0 0 171.196 0.964 20 30 ACEDRN CCOC(=O)[C@@H](C(=O)NO)C(C)C 28975515 167344757 /nfs/dbraw/zinc/34/47/57/167344757.db2.gz WUJKUDYOBOSPIE-ZCFIWIBFSA-N 0 0 189.211 0.327 20 30 ACEDRN CCOC(=O)[C@@H](C)NC(=O)[C@H](C)C#N 44825500 167346894 /nfs/dbraw/zinc/34/68/94/167346894.db2.gz HEJYDLOATVNZSB-RNFRBKRXSA-N 0 0 198.222 0.214 20 30 ACEDRN CCOC(=O)[C@@H](C)N(C)CCC#N 43641232 167347756 /nfs/dbraw/zinc/34/77/56/167347756.db2.gz GCXUWOFIKWIAFH-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOC(=O)[C@@H](C)N(C)CC#N 49954993 167349163 /nfs/dbraw/zinc/34/91/63/167349163.db2.gz ZFRHMZLLUKBWAV-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)C#N 44825498 167349653 /nfs/dbraw/zinc/34/96/53/167349653.db2.gz HEJYDLOATVNZSB-NKWVEPMBSA-N 0 0 198.222 0.214 20 30 ACEDRN CCOC(=O)[C@@H](C)N(CC)CC#N 49954996 167349808 /nfs/dbraw/zinc/34/98/08/167349808.db2.gz MGCNIZDMBCXYDV-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOC(=O)[C@@H]1CC[C@H](C#N)N1 39058671 167353546 /nfs/dbraw/zinc/35/35/46/167353546.db2.gz WGPRYWGHOIXWPQ-RQJHMYQMSA-N 0 0 168.196 0.194 20 30 ACEDRN CCOC(=O)[C@H](C)N(C)CC#N 49954994 167355915 /nfs/dbraw/zinc/35/59/15/167355915.db2.gz ZFRHMZLLUKBWAV-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOC(=O)[C@H](C)N(CC)CC#N 49954995 167355993 /nfs/dbraw/zinc/35/59/93/167355993.db2.gz MGCNIZDMBCXYDV-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOC(=O)[C@H](C)N(C)CCC#N 43641233 167356200 /nfs/dbraw/zinc/35/62/00/167356200.db2.gz GCXUWOFIKWIAFH-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOC(=O)[C@H](C(=O)NO)C(C)C 28975509 167357303 /nfs/dbraw/zinc/35/73/03/167357303.db2.gz WUJKUDYOBOSPIE-LURJTMIESA-N 0 0 189.211 0.327 20 30 ACEDRN CCOC(=O)[C@H](C)NC(=O)[C@@H](C)C#N 44825499 167359572 /nfs/dbraw/zinc/35/95/72/167359572.db2.gz HEJYDLOATVNZSB-BQBZGAKWSA-N 0 0 198.222 0.214 20 30 ACEDRN CCOC(=O)[C@H](C)NC(=O)[C@H](C)C#N 44825501 167359785 /nfs/dbraw/zinc/35/97/85/167359785.db2.gz HEJYDLOATVNZSB-RQJHMYQMSA-N 0 0 198.222 0.214 20 30 ACEDRN CCOC(=O)[C@H]1CCCN1CCC#N 50064939 167362323 /nfs/dbraw/zinc/36/23/23/167362323.db2.gz JUGLOPFPVUYIBY-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCOC(=O)c1cc(C#N)ncn1 238850430 167370151 /nfs/dbraw/zinc/37/01/51/167370151.db2.gz BNJFQLMOLNNCEU-UHFFFAOYSA-N 0 0 177.163 0.525 20 30 ACEDRN CCOC(=O)c1nccc(C#N)c1N 149765070 167378408 /nfs/dbraw/zinc/37/84/08/167378408.db2.gz BBWGALGTLJAQJF-UHFFFAOYSA-N 0 0 191.190 0.712 20 30 ACEDRN CCOCC(=O)N(C)[C@H](C)C#N 45142832 167382066 /nfs/dbraw/zinc/38/20/66/167382066.db2.gz WFCJNGMVTUXKOP-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOCC(=O)N(C)CC#N 45049241 167382166 /nfs/dbraw/zinc/38/21/66/167382166.db2.gz YDIFSXNRQZXEMB-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN CCOCC(=O)N(CC)CC#N 45049467 167382366 /nfs/dbraw/zinc/38/23/66/167382366.db2.gz KBCZKRFYJVNDEA-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOCC(=O)N(CC)CCC#N 42454287 167382623 /nfs/dbraw/zinc/38/26/23/167382623.db2.gz VTSKHYVIBZCXHT-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCOCC(=O)N(C)[C@@H](C)C#N 45142830 167382847 /nfs/dbraw/zinc/38/28/47/167382847.db2.gz WFCJNGMVTUXKOP-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOC1CCN(C(=O)CC#N)CC1 40690049 167382853 /nfs/dbraw/zinc/38/28/53/167382853.db2.gz YJTRUSIKWFJVAF-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN CCOCC(=O)N(C)C[C@@H](C)C#N 42460196 167382980 /nfs/dbraw/zinc/38/29/80/167382980.db2.gz CUMBEYSZCVGGMZ-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CCOCC(=O)N(C)C[C@H](C)C#N 42460198 167383167 /nfs/dbraw/zinc/38/31/67/167383167.db2.gz CUMBEYSZCVGGMZ-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN CCOC1CN(C(=O)C(C)(C)C#N)C1 335644375 167383679 /nfs/dbraw/zinc/38/36/79/167383679.db2.gz VFSIWBOHFMOJLJ-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN CCOCC(=O)N[C@@H](C)C#N 40350253 167384036 /nfs/dbraw/zinc/38/40/36/167384036.db2.gz KZYUWAORYYPCFP-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN CCOCCCNC(=O)[C@@H](C)C#N 44811742 167386056 /nfs/dbraw/zinc/38/60/56/167386056.db2.gz WPDZFYDFKTXKHK-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN CCOCCCN(C)CC#N 49804626 167386192 /nfs/dbraw/zinc/38/61/92/167386192.db2.gz JRBYFHGVBGQESF-UHFFFAOYSA-N 0 0 156.229 0.868 20 30 ACEDRN CCOCCCNC(=O)[C@H](C)C#N 44811744 167386588 /nfs/dbraw/zinc/38/65/88/167386588.db2.gz WPDZFYDFKTXKHK-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN CCOCCN(CC)C(=O)CC#N 82538494 167387468 /nfs/dbraw/zinc/38/74/68/167387468.db2.gz QIUNHXQXHVJMBF-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCOCCNC(=O)[C@H](C#N)CC 44823420 167387926 /nfs/dbraw/zinc/38/79/26/167387926.db2.gz DYBKMYPZTVSGKU-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN CCOCCN(C)CCC#N 35098194 167388222 /nfs/dbraw/zinc/38/82/22/167388222.db2.gz NYQDVWDHXNYAMR-UHFFFAOYSA-N 0 0 156.229 0.868 20 30 ACEDRN CCOCCNC(=O)[C@@H](C#N)CC 44823421 167389738 /nfs/dbraw/zinc/38/97/38/167389738.db2.gz DYBKMYPZTVSGKU-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN CCOCCN(C)CC#N 45050162 167390597 /nfs/dbraw/zinc/39/05/97/167390597.db2.gz XSXADTPGMNKPQP-UHFFFAOYSA-N 0 0 142.202 0.478 20 30 ACEDRN CCOCCS 5298843 167394130 /nfs/dbraw/zinc/39/41/30/167394130.db2.gz ZKHZEAOYIJBZBM-UHFFFAOYSA-N 0 0 106.190 0.953 20 30 in-vitro ACEDRN CCOc1ccnc(C#N)n1 39052469 167426659 /nfs/dbraw/zinc/42/66/59/167426659.db2.gz QROIVAGPJLTYEV-UHFFFAOYSA-N 0 0 149.153 0.747 20 30 ACEDRN CCS(=O)(=O)N[C@H](C#N)C(C)C 58521292 167431452 /nfs/dbraw/zinc/43/14/52/167431452.db2.gz MWWALBCBBLXZBI-SSDOTTSWSA-N 0 0 190.268 0.474 20 30 ACEDRN CCS(=O)(=O)N(C)[C@H](C)C#N 45143496 167432410 /nfs/dbraw/zinc/43/24/10/167432410.db2.gz JZXBIFGPBQHRQQ-ZCFIWIBFSA-N 0 0 176.241 0.180 20 30 ACEDRN CCS(=O)(=O)N(CC#N)C1CC1 58520711 167433336 /nfs/dbraw/zinc/43/33/36/167433336.db2.gz KJMRTHNASPGUQY-UHFFFAOYSA-N 0 0 188.252 0.324 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC[C@H]1CO 44824169 167439848 /nfs/dbraw/zinc/43/98/48/167439848.db2.gz JDXAFSKZKLJEAZ-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCOC 44808754 167439926 /nfs/dbraw/zinc/43/99/26/167439926.db2.gz ZTZUEWPNWMDVRL-ZETCQYMHSA-N 0 0 170.212 0.299 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1ccnn1C 44828138 167442753 /nfs/dbraw/zinc/44/27/53/167442753.db2.gz DBDBLQZKHXOKKF-ZETCQYMHSA-N 0 0 192.222 0.908 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1ccn(C)n1 44823655 167442913 /nfs/dbraw/zinc/44/29/13/167442913.db2.gz MEHLGFZVIPLZKQ-ZETCQYMHSA-N 0 0 192.222 0.908 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCCO1 40351720 167442982 /nfs/dbraw/zinc/44/29/82/167442982.db2.gz VZGHXMJQPUMPDM-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H]1CCCO1 44811875 167443409 /nfs/dbraw/zinc/44/34/09/167443409.db2.gz BJSYFDYLFCTQLE-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H]1CCCO1 44811879 167443421 /nfs/dbraw/zinc/44/34/21/167443421.db2.gz BJSYFDYLFCTQLE-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](C)COC 41680578 167443581 /nfs/dbraw/zinc/44/35/81/167443581.db2.gz YRXJZMPBJQDBQN-IUCAKERBSA-N 0 0 198.266 0.935 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cn[nH]c1 61559271 167444063 /nfs/dbraw/zinc/44/40/63/167444063.db2.gz LHSZFXOGPVBDMP-ZETCQYMHSA-N 0 0 178.195 0.442 20 30 ACEDRN CC[C@@H](C)NC(=O)CN(C)CCC#N 19834172 167470982 /nfs/dbraw/zinc/47/09/82/167470982.db2.gz HZXWWRCEDLAGOL-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CC[C@@H](CC#N)N[C@@H](C)C(=O)OC 49360063 167501774 /nfs/dbraw/zinc/50/17/74/167501774.db2.gz AGXXRUHGHIPQJM-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](CO)Nc1nccnc1C#N 54377249 167514669 /nfs/dbraw/zinc/51/46/69/167514669.db2.gz OJBPFLFVDSPABR-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@@H](F)CN1CCO[C@H](C#N)C1 306233088 167515946 /nfs/dbraw/zinc/51/59/46/167515946.db2.gz MPPAAAYNUDPBQW-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN CC[C@@H](F)Cn1cnc(C#N)cc1=O 335362451 167517075 /nfs/dbraw/zinc/51/70/75/167517075.db2.gz QINIBVWBFWQMIY-SSDOTTSWSA-N 0 0 195.197 0.863 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H]1CCCO1 44811881 167585798 /nfs/dbraw/zinc/58/57/98/167585798.db2.gz BJSYFDYLFCTQLE-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCO[C@H](C)C1 44808947 167586670 /nfs/dbraw/zinc/58/66/70/167586670.db2.gz BMSHWDPDKQMOIU-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnn(C)c1 40350826 167587823 /nfs/dbraw/zinc/58/78/23/167587823.db2.gz HVMFFQCOFDMQIP-MRVPVSSYSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCOC[C@H]1C 44823000 167587863 /nfs/dbraw/zinc/58/78/63/167587863.db2.gz NTHPBLDIDSSKKJ-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C)NC(=O)CN(CC)CC#N 45061161 167609133 /nfs/dbraw/zinc/60/91/33/167609133.db2.gz LHEMAQCZBAIDCA-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CC[C@H](F)Cn1cnc(C#N)cc1=O 335362459 167649163 /nfs/dbraw/zinc/64/91/63/167649163.db2.gz QINIBVWBFWQMIY-ZETCQYMHSA-N 0 0 195.197 0.863 20 30 ACEDRN CC[C@H](O)CN(C)CC#N 45059962 167666315 /nfs/dbraw/zinc/66/63/15/167666315.db2.gz LLMOBVLOHPYPGX-ZETCQYMHSA-N 0 0 142.202 0.213 20 30 ACEDRN CC[C@H]1CO[C@H](C)CN1C(=O)CC#N 42451763 167695061 /nfs/dbraw/zinc/69/50/61/167695061.db2.gz AWTGRYNGECVNQS-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@H]1NC(=O)N(CCC#N)C1=O 41580327 167698853 /nfs/dbraw/zinc/69/88/53/167698853.db2.gz YTMCKSYPRTTWAN-ZCFIWIBFSA-N 0 0 181.195 0.230 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CCOCC1 136159994 167702107 /nfs/dbraw/zinc/70/21/07/167702107.db2.gz YXGPFLWEGYCDFB-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC(C)(O)C1 307049361 167704078 /nfs/dbraw/zinc/70/40/78/167704078.db2.gz KLALWRDNOHOFIO-SECBINFHSA-N 0 0 196.250 0.519 20 30 ACEDRN CCn1cc(NC(=O)CC#N)cn1 35781530 167800373 /nfs/dbraw/zinc/80/03/73/167800373.db2.gz AXJHNVIPXWKYFM-UHFFFAOYSA-N 0 0 178.195 0.755 20 30 ACEDRN CCn1ccnc1C#N 75847123 167805531 /nfs/dbraw/zinc/80/55/31/167805531.db2.gz KTPWZAXCVIPTBM-UHFFFAOYSA-N 0 0 121.143 0.775 20 30 ACEDRN CN(C(=O)CC#N)[C@H]1CCSC1 37175174 167812825 /nfs/dbraw/zinc/81/28/25/167812825.db2.gz FXMRQIOLRZJAIB-ZETCQYMHSA-N 0 0 184.264 0.864 20 30 ACEDRN CN(C(=O)CC#N)C1CCC1 164924038 167812948 /nfs/dbraw/zinc/81/29/48/167812948.db2.gz DWDQATOUSJXFTK-UHFFFAOYSA-N 0 0 152.197 0.911 20 30 ACEDRN CN(C(=O)CC#N)C1CCOCC1 36321090 167813901 /nfs/dbraw/zinc/81/39/01/167813901.db2.gz BITUSFUAVZDTRM-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN CN(C)/C=C/C(=O)c1cncnc1 35635550 167818807 /nfs/dbraw/zinc/81/88/07/167818807.db2.gz GNNGOBBGXHJRBH-ONEGZZNKSA-N 0 0 177.207 0.735 20 30 ACEDRN CN(CC#N)C(=O)c1ccccc1O 45049103 167863925 /nfs/dbraw/zinc/86/39/25/167863925.db2.gz SYGJYSJKOQCXHM-UHFFFAOYSA-N 0 0 190.202 0.988 20 30 ACEDRN CN(CC#N)[C@@H]1CCCCNC1=O 45059760 167864042 /nfs/dbraw/zinc/86/40/42/167864042.db2.gz VJXWYQJHXALNJD-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CN(CC#N)C(=O)c1ccoc1 45049094 167864712 /nfs/dbraw/zinc/86/47/12/167864712.db2.gz NEQRJYZKGPOTBQ-UHFFFAOYSA-N 0 0 164.164 0.875 20 30 ACEDRN CN(CCC#N)C(=O)c1ccon1 44586020 167872370 /nfs/dbraw/zinc/87/23/70/167872370.db2.gz CSSSRDXBGHVECX-UHFFFAOYSA-N 0 0 179.179 0.660 20 30 ACEDRN CN(CCC#N)c1cnccn1 19834339 167872784 /nfs/dbraw/zinc/87/27/84/167872784.db2.gz MHQNNHUJROOCRU-UHFFFAOYSA-N 0 0 162.196 0.826 20 30 ACEDRN CN(CCC#N)c1ncccn1 19834342 167873333 /nfs/dbraw/zinc/87/33/33/167873333.db2.gz GQONAYPTONJOHQ-UHFFFAOYSA-N 0 0 162.196 0.826 20 30 ACEDRN CN(CCO)C(=O)C1(C#N)CCCC1 44316719 167878230 /nfs/dbraw/zinc/87/82/30/167878230.db2.gz SLCYQVILPAMESJ-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN CN(C[C@H]1CCCCO1)C(=O)CC#N 42466205 167886332 /nfs/dbraw/zinc/88/63/32/167886332.db2.gz VXXQIPZFBFWKTG-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CN1CC(=O)N[C@H]1c1ccc(C#N)o1 334604525 167898818 /nfs/dbraw/zinc/89/88/18/167898818.db2.gz HZOZBEDMSCLYEV-SECBINFHSA-N 0 0 191.190 0.211 20 30 ACEDRN CN1CC(=O)N[C@@H]1c1ccc(C#N)o1 334604539 167899318 /nfs/dbraw/zinc/89/93/18/167899318.db2.gz HZOZBEDMSCLYEV-VIFPVBQESA-N 0 0 191.190 0.211 20 30 ACEDRN CN1C[C@@H](S)CC1=O 38995494 167941358 /nfs/dbraw/zinc/94/13/58/167941358.db2.gz USUNCJIMTRQGFL-BYPYZUCNSA-N 0 0 131.200 0.147 20 30 ACEDRN CNC(=O)C1(C#N)CCCC1 44300124 167949306 /nfs/dbraw/zinc/94/93/06/167949306.db2.gz FDBBWSLSWNHDEK-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN CNC(=O)CSCCCC#N 58263131 167958233 /nfs/dbraw/zinc/95/82/33/167958233.db2.gz VFTNGUZDSLOPSC-UHFFFAOYSA-N 0 0 172.253 0.769 20 30 ACEDRN CNC(=O)N1CCC(C)(C#N)CC1 227198224 167960232 /nfs/dbraw/zinc/96/02/32/167960232.db2.gz OHWANJWWYRFRPS-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN CNC(=O)c1cc(C#N)oc1C 307515598 167973914 /nfs/dbraw/zinc/97/39/14/167973914.db2.gz PHRMGKQGJRJRTN-UHFFFAOYSA-N 0 0 164.164 0.819 20 30 ACEDRN CNC(=O)c1cccc(C#N)n1 39065535 167975830 /nfs/dbraw/zinc/97/58/30/167975830.db2.gz LWYGNKQBQWLYNW-UHFFFAOYSA-N 0 0 161.164 0.313 20 30 ACEDRN Cc1nnc(NC(=O)[C@@H](C)C#N)s1 135063569 343954350 /nfs/dbraw/zinc/95/43/50/343954350.db2.gz XXPTZLMUMBNXIH-BYPYZUCNSA-N 0 0 196.235 0.945 20 30 ACEDRN Cc1nnc(NC(=O)[C@H](C)C#N)s1 135063586 343954491 /nfs/dbraw/zinc/95/44/91/343954491.db2.gz XXPTZLMUMBNXIH-SCSAIBSYSA-N 0 0 196.235 0.945 20 30 ACEDRN CNc1ccnc(C#N)n1 95755968 168068232 /nfs/dbraw/zinc/06/82/32/168068232.db2.gz HGSLSXDUNYZABF-UHFFFAOYSA-N 0 0 134.142 0.390 20 30 ACEDRN CNc1cncc(C#N)n1 2559867 168068345 /nfs/dbraw/zinc/06/83/45/168068345.db2.gz SZWVIKLYILUDNB-UHFFFAOYSA-N 0 0 134.142 0.390 20 30 ACEDRN CNc1ccccc1C(=O)NCC#N 42033610 168068574 /nfs/dbraw/zinc/06/85/74/168068574.db2.gz GQPVGDVANQRXJT-UHFFFAOYSA-N 0 0 189.218 0.982 20 30 ACEDRN CNc1ccnc(C#N)c1 39051541 168069120 /nfs/dbraw/zinc/06/91/20/168069120.db2.gz RWVVYRAAOGBCGM-UHFFFAOYSA-N 0 0 133.154 0.995 20 30 ACEDRN CNc1nccc(C#N)n1 104618199 168072216 /nfs/dbraw/zinc/07/22/16/168072216.db2.gz IKUPYDVSLHBULX-UHFFFAOYSA-N 0 0 134.142 0.390 20 30 ACEDRN CNc1ncncc1C#N 38888428 168074064 /nfs/dbraw/zinc/07/40/64/168074064.db2.gz ISFQXIVBLJPYSK-UHFFFAOYSA-N 0 0 134.142 0.390 20 30 ACEDRN CNc1snc(N)c1C#N 34240152 168074538 /nfs/dbraw/zinc/07/45/38/168074538.db2.gz UBSAZZIAMNXTFP-UHFFFAOYSA-N 0 0 154.198 0.639 20 30 ACEDRN CON=C(N)c1cccc(OC)c1 82529602 168075266 /nfs/dbraw/zinc/07/52/66/168075266.db2.gz KRWKONDFLXAUIJ-UHFFFAOYSA-N 0 0 180.207 0.962 20 30 ACEDRN CON=C(N)c1ccccc1 39168103 168075432 /nfs/dbraw/zinc/07/54/32/168075432.db2.gz QPIOVQMVUSJBQS-UHFFFAOYSA-N 0 0 150.181 0.953 20 30 ACEDRN CON=C(N)c1ccccc1OC 82529601 168075615 /nfs/dbraw/zinc/07/56/15/168075615.db2.gz DZJONXYHCVEFJR-UHFFFAOYSA-N 0 0 180.207 0.962 20 30 ACEDRN CON=C(N)c1ccc(OC)cc1 82529603 168075830 /nfs/dbraw/zinc/07/58/30/168075830.db2.gz VVNWSPMYAWZTGZ-UHFFFAOYSA-N 0 0 180.207 0.962 20 30 ACEDRN COC(=O)/C=C(\C)C(C)=O 38809922 168077065 /nfs/dbraw/zinc/07/70/65/168077065.db2.gz JDAODWYVSFNKRR-SNAWJCMRSA-N 0 0 142.154 0.695 20 30 in-vitro ACEDRN COC(=O)C#Cc1nc(C)cs1 68576130 168079652 /nfs/dbraw/zinc/07/96/52/168079652.db2.gz JIHLIYFRZOSISE-UHFFFAOYSA-N 0 0 181.216 0.976 20 30 ACEDRN COC(=O)C(=O)c1ccc(C#N)cc1 75578968 168079848 /nfs/dbraw/zinc/07/98/48/168079848.db2.gz XVQCCRZZQODRJH-UHFFFAOYSA-N 0 0 189.170 0.914 20 30 ACEDRN COC(=O)C#Cc1ccoc1 39049864 168080119 /nfs/dbraw/zinc/08/01/19/168080119.db2.gz OHQKPRGBXDXNIQ-UHFFFAOYSA-N 0 0 150.133 0.804 20 30 ACEDRN COC(=O)C(=O)/C=C(\C)OC 34582619 168080644 /nfs/dbraw/zinc/08/06/44/168080644.db2.gz XZHFIYDULUGXRS-SNAWJCMRSA-N 0 0 158.153 0.279 20 30 in-vitro ACEDRN COC(=O)C#Cc1ccc(C)nn1 68576134 168080998 /nfs/dbraw/zinc/08/09/98/168080998.db2.gz XNQWKVZWPPFIDR-UHFFFAOYSA-N 0 0 176.175 0.310 20 30 ACEDRN COC(=O)C#CC(C)C 38759241 168081087 /nfs/dbraw/zinc/08/10/87/168081087.db2.gz FAXBYZVWLRYYIY-UHFFFAOYSA-N 0 0 126.155 0.819 20 30 ACEDRN COC(=O)C#Cc1nccs1 68576127 168081195 /nfs/dbraw/zinc/08/11/95/168081195.db2.gz RCOHSPCAPVXMNL-UHFFFAOYSA-N 0 0 167.189 0.668 20 30 ACEDRN COC(=O)CCCN(C)C(=O)CC#N 44415606 168084660 /nfs/dbraw/zinc/08/46/60/168084660.db2.gz OPNMHIBGRSBSRU-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN COC(=O)CCCN(C)CC#N 45050155 168085759 /nfs/dbraw/zinc/08/57/59/168085759.db2.gz UJNMFAAMFYDABG-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN COC(=O)CCN(C)C[C@@H](C)C#N 42455917 168086919 /nfs/dbraw/zinc/08/69/19/168086919.db2.gz USJVQZDKJYCHDG-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN COC(=O)CCN(C)[C@@H](C)CC#N 50067747 168087189 /nfs/dbraw/zinc/08/71/89/168087189.db2.gz OVHIJCLRRWRTHB-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN COC(=O)CCN(C)[C@H](C)CC#N 50067748 168087745 /nfs/dbraw/zinc/08/77/45/168087745.db2.gz OVHIJCLRRWRTHB-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN COC(=O)CCN(C)CC#N 32154740 168087821 /nfs/dbraw/zinc/08/78/21/168087821.db2.gz OISXPVIXWOLSPB-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN COC(=O)CCN(C)C[C@H](C)C#N 42455916 168087873 /nfs/dbraw/zinc/08/78/73/168087873.db2.gz USJVQZDKJYCHDG-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN COC(=O)CN(C)C[C@H](C)C#N 48299392 168088656 /nfs/dbraw/zinc/08/86/56/168088656.db2.gz RUPBKELDQILBRA-SSDOTTSWSA-N 0 0 170.212 0.251 20 30 ACEDRN COC(=O)CN(C)[C@H](C)CC#N 50047724 168088913 /nfs/dbraw/zinc/08/89/13/168088913.db2.gz MMWPKWZSFQUSML-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN COC(=O)CN(C)C[C@@H](C)C#N 48299396 168089044 /nfs/dbraw/zinc/08/90/44/168089044.db2.gz RUPBKELDQILBRA-ZETCQYMHSA-N 0 0 170.212 0.251 20 30 ACEDRN COC(=O)CN(C)CCCCC#N 49900420 168089104 /nfs/dbraw/zinc/08/91/04/168089104.db2.gz VSRMKRQSQYKBMW-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN COC(=O)CN(C)[C@@H](C)CC#N 50047722 168089554 /nfs/dbraw/zinc/08/95/54/168089554.db2.gz MMWPKWZSFQUSML-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN COC(=O)CN(C)CCC#N 19834178 168089637 /nfs/dbraw/zinc/08/96/37/168089637.db2.gz FSNPPVUNFPEKQN-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN COC(=O)CN(C)CCCC#N 49900402 168089764 /nfs/dbraw/zinc/08/97/64/168089764.db2.gz PRPJWVFJTXQDRE-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN COC(=O)CN(CC#N)C(C)C 49573078 168089876 /nfs/dbraw/zinc/08/98/76/168089876.db2.gz RJTSQHKDHAPXTD-UHFFFAOYSA-N 0 0 170.212 0.393 20 30 ACEDRN COC(=O)CN(CCC#N)C(C)C 42529435 168091110 /nfs/dbraw/zinc/09/11/10/168091110.db2.gz IGBWYPILQUAFMK-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN COC(=O)C[C@H](C)C=O 36447784 168094793 /nfs/dbraw/zinc/09/47/93/168094793.db2.gz MPHWBQQPAIUPAC-YFKPBYRVSA-N 0 0 130.143 0.385 20 30 in-vitro ACEDRN COC(=O)C[C@@H](C)C=O 36447785 168095129 /nfs/dbraw/zinc/09/51/29/168095129.db2.gz MPHWBQQPAIUPAC-RXMQYKEDSA-N 0 0 130.143 0.385 20 30 in-vitro ACEDRN COC(=O)Cc1ccc(C#N)n1C 3270666 168096075 /nfs/dbraw/zinc/09/60/75/168096075.db2.gz HMRQGOZPTMJCRG-UHFFFAOYSA-N 0 0 178.191 0.612 20 30 ACEDRN COC(=O)N(C)C[C@H](C)C#N 42460797 168098578 /nfs/dbraw/zinc/09/85/78/168098578.db2.gz YGQMPDSCJHXTHJ-ZCFIWIBFSA-N 0 0 156.185 0.844 20 30 ACEDRN COC(=O)N(C)C[C@@H](C)C#N 42460799 168099218 /nfs/dbraw/zinc/09/92/18/168099218.db2.gz YGQMPDSCJHXTHJ-LURJTMIESA-N 0 0 156.185 0.844 20 30 ACEDRN C#CC(=O)c1ncccc1N 135349657 343959583 /nfs/dbraw/zinc/95/95/83/343959583.db2.gz XKIBRGJPMWWHDR-UHFFFAOYSA-N 0 0 146.149 0.480 20 30 ACEDRN COC(=O)[C@@H](C)CC=O 34566614 168103833 /nfs/dbraw/zinc/10/38/33/168103833.db2.gz MEHIMRNYHHEUFC-YFKPBYRVSA-N 0 0 130.143 0.385 20 30 in-vitro ACEDRN COC(=O)[C@@H](C)NC(=O)C(C)(C)C#N 44752713 168105023 /nfs/dbraw/zinc/10/50/23/168105023.db2.gz VKQLSSMUKVLJME-ZCFIWIBFSA-N 0 0 198.222 0.214 20 30 ACEDRN COC(=O)[C@@H](C)SCC#N 82692348 168105027 /nfs/dbraw/zinc/10/50/27/168105027.db2.gz NKPRRDZFAIMKGE-RXMQYKEDSA-N 0 0 159.210 0.805 20 30 ACEDRN COC(=O)[C@@H](C)N(C)CC#N 45060098 168105114 /nfs/dbraw/zinc/10/51/14/168105114.db2.gz VHRMLNDGQKIPPU-ZCFIWIBFSA-N 0 0 156.185 0.003 20 30 ACEDRN COC(=O)[C@@H](C)N[C@H](C)CC#N 49360298 168105626 /nfs/dbraw/zinc/10/56/26/168105626.db2.gz QTXBRDPOUQFXAH-RNFRBKRXSA-N 0 0 170.212 0.440 20 30 ACEDRN COC(=O)[C@@H](C)N(C)CCC#N 43628130 168105656 /nfs/dbraw/zinc/10/56/56/168105656.db2.gz DEEXOBOLGJDVHO-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN COC(=O)[C@@H](C)N[C@@H](C)CC#N 49360295 168106298 /nfs/dbraw/zinc/10/62/98/168106298.db2.gz QTXBRDPOUQFXAH-NKWVEPMBSA-N 0 0 170.212 0.440 20 30 ACEDRN COC(=O)[C@@H](N)c1ccc(C#N)cc1 36404654 168108374 /nfs/dbraw/zinc/10/83/74/168108374.db2.gz MSZIDRYUSWJXBZ-VIFPVBQESA-N 0 0 190.202 0.731 20 30 ACEDRN COC(=O)[C@@H](NC(=O)CC#N)C(C)C 35346716 168108853 /nfs/dbraw/zinc/10/88/53/168108853.db2.gz YDJIZNZDGNQSRQ-QMMMGPOBSA-N 0 0 198.222 0.214 20 30 ACEDRN COC(=O)[C@@H](S)C1CC1 84091324 168109525 /nfs/dbraw/zinc/10/95/25/168109525.db2.gz QPWGAEVTRLWIHI-YFKPBYRVSA-N 0 0 146.211 0.868 20 30 in-vitro ACEDRN COC(=O)[C@@H](NCCC#N)C(C)C 35085021 168110128 /nfs/dbraw/zinc/11/01/28/168110128.db2.gz GUGKTRFIICBVPB-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN COC(=O)[C@H](C)CC=O 34566616 168114993 /nfs/dbraw/zinc/11/49/93/168114993.db2.gz MEHIMRNYHHEUFC-RXMQYKEDSA-N 0 0 130.143 0.385 20 30 in-vitro ACEDRN COC(=O)[C@H](C#N)C(C)C 32226836 168115076 /nfs/dbraw/zinc/11/50/76/168115076.db2.gz REICVYSXMMFKMB-ZCFIWIBFSA-N 0 0 141.170 0.955 20 30 ACEDRN COC(=O)[C@@]1(Cl)SC=CC1=O 34594961 168115593 /nfs/dbraw/zinc/11/55/93/168115593.db2.gz UPPIGVQUNSWIIL-LURJTMIESA-N 0 0 192.623 0.924 20 30 ACEDRN COC(=O)[C@H](C)CN(C)C(=O)CC#N 42707586 168116232 /nfs/dbraw/zinc/11/62/32/168116232.db2.gz FAYIPLPBXOOLJO-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN COC(=O)[C@H](C)N(C)CCC#N 43628128 168116543 /nfs/dbraw/zinc/11/65/43/168116543.db2.gz DEEXOBOLGJDVHO-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN COC(=O)[C@H](C)N[C@H](C)CC#N 49360294 168116545 /nfs/dbraw/zinc/11/65/45/168116545.db2.gz QTXBRDPOUQFXAH-RQJHMYQMSA-N 0 0 170.212 0.440 20 30 ACEDRN COC(=O)[C@H](C)N[C@@H](C)CC#N 49360291 168117284 /nfs/dbraw/zinc/11/72/84/168117284.db2.gz QTXBRDPOUQFXAH-BQBZGAKWSA-N 0 0 170.212 0.440 20 30 ACEDRN COC(=O)[C@H](C)NC(=O)C(C)(C)C#N 44752711 168117551 /nfs/dbraw/zinc/11/75/51/168117551.db2.gz VKQLSSMUKVLJME-LURJTMIESA-N 0 0 198.222 0.214 20 30 ACEDRN COC(=O)[C@H](C)N(C)C[C@@H](C)C#N 43628558 168117614 /nfs/dbraw/zinc/11/76/14/168117614.db2.gz IURDOFXHSVJVND-YUMQZZPRSA-N 0 0 184.239 0.639 20 30 ACEDRN COC(=O)[C@H](C)SCC#N 82692347 168117630 /nfs/dbraw/zinc/11/76/30/168117630.db2.gz NKPRRDZFAIMKGE-YFKPBYRVSA-N 0 0 159.210 0.805 20 30 ACEDRN COC(=O)[C@H](C)N(C)CC#N 45060096 168117909 /nfs/dbraw/zinc/11/79/09/168117909.db2.gz VHRMLNDGQKIPPU-LURJTMIESA-N 0 0 156.185 0.003 20 30 ACEDRN COC(=O)[C@H](N)c1ccc(C#N)cc1 36404653 168118892 /nfs/dbraw/zinc/11/88/92/168118892.db2.gz MSZIDRYUSWJXBZ-SECBINFHSA-N 0 0 190.202 0.731 20 30 ACEDRN COC(=O)[C@H](S)C1CC1 84091316 168120773 /nfs/dbraw/zinc/12/07/73/168120773.db2.gz QPWGAEVTRLWIHI-RXMQYKEDSA-N 0 0 146.211 0.868 20 30 in-vitro ACEDRN COC(=O)[C@H](NCCC#N)C(C)C 35085023 168121041 /nfs/dbraw/zinc/12/10/41/168121041.db2.gz GUGKTRFIICBVPB-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN COC(=O)[C@H](NC(=O)CC#N)C(C)C 35346717 168121578 /nfs/dbraw/zinc/12/15/78/168121578.db2.gz YDJIZNZDGNQSRQ-MRVPVSSYSA-N 0 0 198.222 0.214 20 30 ACEDRN CCO/C=C1/COCCC1=O 135122823 343955274 /nfs/dbraw/zinc/95/52/74/343955274.db2.gz OGABBMNDDQSTEN-ALCCZGGFSA-N 0 0 156.181 0.896 20 30 ACEDRN COC(=O)[C@]1(Cl)SC=CC1=O 34594962 168125202 /nfs/dbraw/zinc/12/52/02/168125202.db2.gz UPPIGVQUNSWIIL-ZCFIWIBFSA-N 0 0 192.623 0.924 20 30 ACEDRN COC(=O)c1cc(C#N)c(=O)n(C)c1 334286529 168126139 /nfs/dbraw/zinc/12/61/39/168126139.db2.gz CHXCEUUBKKHURG-UHFFFAOYSA-N 0 0 192.174 0.044 20 30 ACEDRN COC(=O)c1cc(C#N)[nH]c1C 334521954 168126205 /nfs/dbraw/zinc/12/62/05/168126205.db2.gz OXYWEPBNMYLVJJ-UHFFFAOYSA-N 0 0 164.164 0.981 20 30 ACEDRN COC(=O)c1c[nH]c(C#N)c1 45800822 168126732 /nfs/dbraw/zinc/12/67/32/168126732.db2.gz SRVXHSNUXNSQLY-UHFFFAOYSA-N 0 0 150.137 0.673 20 30 ACEDRN COC(=O)c1cc(OC[C@H]2CO2)no1 34213577 168130136 /nfs/dbraw/zinc/13/01/36/168130136.db2.gz PPKVLSUMJLINBP-RXMQYKEDSA-N 0 0 199.162 0.239 20 30 ACEDRN COC(=O)c1ccc(C#N)n1C 212175720 168130282 /nfs/dbraw/zinc/13/02/82/168130282.db2.gz ZEYFBMRJAVHTAK-UHFFFAOYSA-N 0 0 164.164 0.683 20 30 in-vitro ACEDRN COC(=O)c1cc(OC[C@@H]2CO2)no1 34213576 168130703 /nfs/dbraw/zinc/13/07/03/168130703.db2.gz PPKVLSUMJLINBP-YFKPBYRVSA-N 0 0 199.162 0.239 20 30 ACEDRN COC(=O)c1ncc(C#N)cn1 35322877 168137140 /nfs/dbraw/zinc/13/71/40/168137140.db2.gz QWROEEMWVHGMGD-UHFFFAOYSA-N 0 0 163.136 0.135 20 30 ACEDRN COC(=O)c1nccc(C#N)n1 260139938 168137561 /nfs/dbraw/zinc/13/75/61/168137561.db2.gz LTXBXNNGKCSMQN-UHFFFAOYSA-N 0 0 163.136 0.135 20 30 ACEDRN COC(C)(C)/C(N)=N\O 71790851 168139859 /nfs/dbraw/zinc/13/98/59/168139859.db2.gz XSSXYTZTTODYLT-UHFFFAOYSA-N 0 0 132.163 0.158 20 30 in-vitro ACEDRN COC(CC=O)OC 5701039 168141386 /nfs/dbraw/zinc/14/13/86/168141386.db2.gz KXVQJIFNPZJOTG-UHFFFAOYSA-N 0 0 118.132 0.194 20 30 ACEDRN COC1(C=O)CC1 98209954 168143591 /nfs/dbraw/zinc/14/35/91/168143591.db2.gz DFGXHKXIVHLRFV-UHFFFAOYSA-N 0 0 100.117 0.364 20 30 ACEDRN COC1CCN(CC#N)CC1 37250383 168145390 /nfs/dbraw/zinc/14/53/90/168145390.db2.gz QRJWWHHEHMTPGG-UHFFFAOYSA-N 0 0 154.213 0.621 20 30 ACEDRN COC1CCN(C(=O)[C@@H](C)C#N)CC1 44822559 168145764 /nfs/dbraw/zinc/14/57/64/168145764.db2.gz SHSQZSJEXUYULM-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN COC1CCN(C(=O)[C@H](C)C#N)CC1 44822560 168146090 /nfs/dbraw/zinc/14/60/90/168146090.db2.gz SHSQZSJEXUYULM-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN COC1CN(C(=O)C(C)(C)C#N)C1 306234169 168146349 /nfs/dbraw/zinc/14/63/49/168146349.db2.gz MECZMOVGOJALKA-UHFFFAOYSA-N 0 0 182.223 0.393 20 30 ACEDRN COC1CCN(C(=O)CC#N)CC1 37266814 168146527 /nfs/dbraw/zinc/14/65/27/168146527.db2.gz RTAUQZSJKIGHKR-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN COC1CN(C(=O)[C@H](C)C#N)C1 306173309 168147543 /nfs/dbraw/zinc/14/75/43/168147543.db2.gz JESVAPOUPUHVDG-ZCFIWIBFSA-N 0 0 168.196 0.003 20 30 ACEDRN COCC(=O)NC1(C#N)CCCCC1 40430685 168149007 /nfs/dbraw/zinc/14/90/07/168149007.db2.gz OKVLFHHMAADDKB-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN COCC(=O)NC(C)(C)C#N 17675432 168149359 /nfs/dbraw/zinc/14/93/59/168149359.db2.gz LQUQPZTUSVXODD-UHFFFAOYSA-N 0 0 156.185 0.051 20 30 ACEDRN COCC(=O)Nc1ccc(C#N)cn1 51952872 168150116 /nfs/dbraw/zinc/15/01/16/168150116.db2.gz TTZWYUSAQNHNKK-UHFFFAOYSA-N 0 0 191.190 0.538 20 30 ACEDRN COCCCCNC(=O)[C@@H](C)C#N 44828184 168151670 /nfs/dbraw/zinc/15/16/70/168151670.db2.gz UUXRIMSNSYWBSW-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN COCCCCNC(=O)[C@H](C)C#N 44828185 168152225 /nfs/dbraw/zinc/15/22/25/168152225.db2.gz UUXRIMSNSYWBSW-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN COCCN(C)C[C@@H](C)C#N 42459216 168157877 /nfs/dbraw/zinc/15/78/77/168157877.db2.gz BPRQDSMVDOLZJP-QMMMGPOBSA-N 0 0 156.229 0.724 20 30 ACEDRN COCCN(C)C(=O)CC#N 42460109 168158356 /nfs/dbraw/zinc/15/83/56/168158356.db2.gz IWDWIKBVJMGRTQ-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN COCCN(C)C(=O)[C@@H](C)C#N 44824444 168158911 /nfs/dbraw/zinc/15/89/11/168158911.db2.gz CMFCEPXDOPOMMT-ZETCQYMHSA-N 0 0 170.212 0.251 20 30 ACEDRN COCCN(C)C(=O)[C@H](C)C#N 44824445 168158913 /nfs/dbraw/zinc/15/89/13/168158913.db2.gz CMFCEPXDOPOMMT-SSDOTTSWSA-N 0 0 170.212 0.251 20 30 ACEDRN COCCN(C)CCC#N 19834158 168159003 /nfs/dbraw/zinc/15/90/03/168159003.db2.gz LXPXZBYMQCIPGQ-UHFFFAOYSA-N 0 0 142.202 0.478 20 30 ACEDRN COCCN(C)C[C@H](C)C#N 42459214 168159415 /nfs/dbraw/zinc/15/94/15/168159415.db2.gz BPRQDSMVDOLZJP-MRVPVSSYSA-N 0 0 156.229 0.724 20 30 ACEDRN COCCN(CCC#N)CCC#N 41201691 168159565 /nfs/dbraw/zinc/15/95/65/168159565.db2.gz PZNQZQVEQLUJDC-UHFFFAOYSA-N 0 0 181.239 0.762 20 30 ACEDRN COCCN(CCC#N)CCOC 31945990 168159792 /nfs/dbraw/zinc/15/97/92/168159792.db2.gz NTQWPRUBMQHXFZ-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN COCCN(C)[C@H](C)CC#N 42375333 168160456 /nfs/dbraw/zinc/16/04/56/168160456.db2.gz ROBDHSHDUFKVMY-MRVPVSSYSA-N 0 0 156.229 0.867 20 30 ACEDRN COCCN(CC#N)CCOC 19852158 168160548 /nfs/dbraw/zinc/16/05/48/168160548.db2.gz OXILSNNTSLABMV-UHFFFAOYSA-N 0 0 172.228 0.105 20 30 ACEDRN COCCN(C)[C@@H](C)CC#N 42375332 168160840 /nfs/dbraw/zinc/16/08/40/168160840.db2.gz ROBDHSHDUFKVMY-QMMMGPOBSA-N 0 0 156.229 0.867 20 30 ACEDRN COCCNC(=O)C(C)(C)C#N 44318138 168163904 /nfs/dbraw/zinc/16/39/04/168163904.db2.gz QLCFGNFKWHCDBA-UHFFFAOYSA-N 0 0 170.212 0.299 20 30 ACEDRN COCCNC(=O)C1(C#N)CCCC1 44292821 168164430 /nfs/dbraw/zinc/16/44/30/168164430.db2.gz RXTYWGNPKBPZDX-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN COCCNC(=O)CSCC#N 58254538 168165162 /nfs/dbraw/zinc/16/51/62/168165162.db2.gz QUOYUOXZASALLR-UHFFFAOYSA-N 0 0 188.252 0.006 20 30 ACEDRN COCCNc1nccnc1C#N 54376925 168169563 /nfs/dbraw/zinc/16/95/63/168169563.db2.gz XMKOXUGUFSCYFQ-UHFFFAOYSA-N 0 0 178.195 0.407 20 30 ACEDRN COCCOCCOCCC#N 95829254 168170448 /nfs/dbraw/zinc/17/04/48/168170448.db2.gz QNWJHIPURXMKLJ-UHFFFAOYSA-N 0 0 173.212 0.580 20 30 ACEDRN COCCn1cccc(C#N)c1=O 49805421 168176160 /nfs/dbraw/zinc/17/61/60/168176160.db2.gz DJMHTUSFHGZCSV-UHFFFAOYSA-N 0 0 178.191 0.366 20 30 ACEDRN COCCn1cc(C)cc(C#N)c1=O 335462034 168176255 /nfs/dbraw/zinc/17/62/55/168176255.db2.gz IVRXGGRTPNGQIK-UHFFFAOYSA-N 0 0 192.218 0.675 20 30 ACEDRN COCCn1ccn2ncc(C#N)c12 336383012 168176795 /nfs/dbraw/zinc/17/67/95/168176795.db2.gz SGUAQDZHDRODHO-UHFFFAOYSA-N 0 0 190.206 0.654 20 30 ACEDRN COCCn1cc(C#N)c(C)n1 307527872 168176936 /nfs/dbraw/zinc/17/69/36/168176936.db2.gz KOLXGDLMLLYLED-UHFFFAOYSA-N 0 0 165.196 0.710 20 30 ACEDRN COCCn1cc(C#N)ccc1=O 306531949 168177856 /nfs/dbraw/zinc/17/78/56/168177856.db2.gz LKBQRUMPGCTGDI-UHFFFAOYSA-N 0 0 178.191 0.366 20 30 ACEDRN COC[C@@H](C)CNC(=O)[C@H](C)C#N 41680594 168178708 /nfs/dbraw/zinc/17/87/08/168178708.db2.gz SXAIXNGRRLMXPX-JGVFFNPUSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@@H](C)C=O 1759863 168179406 /nfs/dbraw/zinc/17/94/06/168179406.db2.gz QXEASUMNBOJEBO-YFKPBYRVSA-N 0 0 102.133 0.468 20 30 in-vitro ACEDRN COC[C@@H](C)CNC(=O)CC#N 41680566 168179433 /nfs/dbraw/zinc/17/94/33/168179433.db2.gz SZVYGNHIWRQEHR-ZETCQYMHSA-N 0 0 170.212 0.299 20 30 ACEDRN COC[C@@H](C)CNC(=O)[C@@H](C)C#N 41680592 168179475 /nfs/dbraw/zinc/17/94/75/168179475.db2.gz SXAIXNGRRLMXPX-YUMQZZPRSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@@H](C)[NH2+]C[C@H](C)C#N 36667532 168179949 /nfs/dbraw/zinc/17/99/49/168179949.db2.gz GNTMUXXCUFTRDI-HTQZYQBOSA-N 0 0 156.229 0.771 20 30 ACEDRN COC[C@@H](C)N(C)CC#N 42338086 168180175 /nfs/dbraw/zinc/18/01/75/168180175.db2.gz OUZXPKQGFRJQIF-SSDOTTSWSA-N 0 0 142.202 0.477 20 30 ACEDRN COC[C@@H](C)NC(=O)[C@H](C)C#N 44809351 168181637 /nfs/dbraw/zinc/18/16/37/168181637.db2.gz ZFARQDYWULOMLZ-RNFRBKRXSA-N 0 0 170.212 0.297 20 30 ACEDRN COC[C@@H](C)NC(=O)[C@@H](C)C#N 44809349 168181839 /nfs/dbraw/zinc/18/18/39/168181839.db2.gz ZFARQDYWULOMLZ-NKWVEPMBSA-N 0 0 170.212 0.297 20 30 ACEDRN COC[C@@]1(C)CO1 38847075 168184437 /nfs/dbraw/zinc/18/44/37/168184437.db2.gz HWGZYRGYOMNFSL-YFKPBYRVSA-N 0 0 102.133 0.422 20 30 in-vitro ACEDRN COC[C@@](C)(C#N)NC(C)=O 17776632 168184961 /nfs/dbraw/zinc/18/49/61/168184961.db2.gz WUBYGBGGIBETQW-SSDOTTSWSA-N 0 0 156.185 0.051 20 30 ACEDRN COC[C@H](C)CNC(=O)[C@H](C)C#N 41680595 168186559 /nfs/dbraw/zinc/18/65/59/168186559.db2.gz SXAIXNGRRLMXPX-HTQZYQBOSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@H](C)NC(=O)[C@@H](C)C#N 44809348 168186868 /nfs/dbraw/zinc/18/68/68/168186868.db2.gz ZFARQDYWULOMLZ-BQBZGAKWSA-N 0 0 170.212 0.297 20 30 ACEDRN COC[C@H](C)C=O 6437227 168187161 /nfs/dbraw/zinc/18/71/61/168187161.db2.gz QXEASUMNBOJEBO-RXMQYKEDSA-N 0 0 102.133 0.468 20 30 in-vitro ACEDRN COC[C@H](C)N(C)CC#N 42338085 168187263 /nfs/dbraw/zinc/18/72/63/168187263.db2.gz OUZXPKQGFRJQIF-ZETCQYMHSA-N 0 0 142.202 0.477 20 30 ACEDRN COC[C@H](C)NC(=O)[C@H](C)C#N 44809350 168187798 /nfs/dbraw/zinc/18/77/98/168187798.db2.gz ZFARQDYWULOMLZ-RQJHMYQMSA-N 0 0 170.212 0.297 20 30 ACEDRN COC[C@H](C)CNC(=O)[C@@H](C)C#N 41680593 168188241 /nfs/dbraw/zinc/18/82/41/168188241.db2.gz SXAIXNGRRLMXPX-SFYZADRCSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@H](C)CNC(=O)CC#N 41680567 168188595 /nfs/dbraw/zinc/18/85/95/168188595.db2.gz SZVYGNHIWRQEHR-SSDOTTSWSA-N 0 0 170.212 0.299 20 30 ACEDRN COC[C@H](C)[NH2+]C[C@H](C)C#N 36667530 168189801 /nfs/dbraw/zinc/18/98/01/168189801.db2.gz GNTMUXXCUFTRDI-SFYZADRCSA-N 0 0 156.229 0.771 20 30 ACEDRN COC[C@]1(C)CO1 38847076 168192486 /nfs/dbraw/zinc/19/24/86/168192486.db2.gz HWGZYRGYOMNFSL-RXMQYKEDSA-N 0 0 102.133 0.422 20 30 in-vitro ACEDRN COC[C@](C)(C#N)NC(C)=O 17776629 168193398 /nfs/dbraw/zinc/19/33/98/168193398.db2.gz WUBYGBGGIBETQW-ZETCQYMHSA-N 0 0 156.185 0.051 20 30 ACEDRN COCc1ccccc1C(=O)NO 96935468 168195407 /nfs/dbraw/zinc/19/54/07/168195407.db2.gz OQARGOPDQPQYRB-UHFFFAOYSA-N 0 0 181.191 0.952 20 30 ACEDRN CO[C@@H]1CCC[C@H]1NC(=O)CC#N 50374236 168208097 /nfs/dbraw/zinc/20/80/97/168208097.db2.gz IWBKPDVHDVJOQI-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN CCSCCn1cnc(C#N)n1 135475148 343963728 /nfs/dbraw/zinc/96/37/28/343963728.db2.gz PDPBTJOACRELMG-UHFFFAOYSA-N 0 0 182.252 0.903 20 30 ACEDRN CO[C@H](C)C(=O)N(C)C1(C#N)CCC1 334231453 168212241 /nfs/dbraw/zinc/21/22/41/168212241.db2.gz LLJIPITUGGFGJD-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN CO[C@H](C)C(=O)CC#N 98180708 168212810 /nfs/dbraw/zinc/21/28/10/168212810.db2.gz VHHIRQWGZCPXPV-RXMQYKEDSA-N 0 0 127.143 0.504 20 30 in-vitro ACEDRN CO[C@H](C)C=O 6036074 168213927 /nfs/dbraw/zinc/21/39/27/168213927.db2.gz HZVKHMQXJYFYRF-SCSAIBSYSA-N 0 0 88.106 0.220 20 30 ACEDRN CO[C@H]1CCCN(C(=O)[C@@H](C)C#N)C1 227770750 168215393 /nfs/dbraw/zinc/21/53/93/168215393.db2.gz NXWBUZLUKCDWMR-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@H]1CCCN(C(=O)[C@H](C)C#N)C1 227770761 168215784 /nfs/dbraw/zinc/21/57/84/168215784.db2.gz NXWBUZLUKCDWMR-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN COc1cc(OC)cc(C(=O)NO)c1 6269776 168239648 /nfs/dbraw/zinc/23/96/48/168239648.db2.gz NPRXYCJZKRNZPU-UHFFFAOYSA-N 0 0 197.190 0.823 20 30 ACEDRN COc1cc2c(c(C#N)n1)NCC2 39089880 168240571 /nfs/dbraw/zinc/24/05/71/168240571.db2.gz DDQHUZFUQKRFRF-UHFFFAOYSA-N 0 0 175.191 0.930 20 30 ACEDRN COc1ccc(C(=O)NO)cc1OC 13510777 168245852 /nfs/dbraw/zinc/24/58/52/168245852.db2.gz JNGOJCZYTKJSQV-UHFFFAOYSA-N 0 0 197.190 0.823 20 30 ACEDRN COc1ccc(C(=O)NO)c(F)c1 75898813 168246121 /nfs/dbraw/zinc/24/61/21/168246121.db2.gz PGJXPPHVAMXHBR-UHFFFAOYSA-N 0 0 185.154 0.953 20 30 ACEDRN COc1ccc(C(=O)NO)c(OC)c1 19471964 168246358 /nfs/dbraw/zinc/24/63/58/168246358.db2.gz RLLYCSVIFHWKSV-UHFFFAOYSA-N 0 0 197.190 0.823 20 30 ACEDRN COc1ccc(C(=O)NO)c(O)c1 19488726 168246488 /nfs/dbraw/zinc/24/64/88/168246488.db2.gz SXSCRLXHIORANK-UHFFFAOYSA-N 0 0 183.163 0.520 20 30 in-vitro ACEDRN COc1ccc(C=O)nc1C#N 79066858 168249237 /nfs/dbraw/zinc/24/92/37/168249237.db2.gz VBADJTFUNAZWNP-UHFFFAOYSA-N 0 0 162.148 0.774 20 30 ACEDRN CC(=O)Nc1nn(C)cc1C#N 135384711 343960608 /nfs/dbraw/zinc/96/06/08/343960608.db2.gz LPGNOJQPMAEHBG-UHFFFAOYSA-N 0 0 164.168 0.250 20 30 ACEDRN COc1ccc(CO)nc1C#N 79066850 168251775 /nfs/dbraw/zinc/25/17/75/168251775.db2.gz AVFSUJZQVVZTKB-UHFFFAOYSA-N 0 0 164.164 0.454 20 30 ACEDRN COc1ccc(NC(=O)CC#N)cn1 19511814 168254808 /nfs/dbraw/zinc/25/48/08/168254808.db2.gz FCIFBEGPXFZKIY-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN COC1CN(C(=O)[C@@H](C)C#N)C1 306173308 168147706 /nfs/dbraw/zinc/14/77/06/168147706.db2.gz JESVAPOUPUHVDG-LURJTMIESA-N 0 0 168.196 0.003 20 30 ACEDRN COc1cccc(C(=O)NO)c1OC 19505742 168267965 /nfs/dbraw/zinc/26/79/65/168267965.db2.gz NASOZFSTXBHQND-UHFFFAOYSA-N 0 0 197.190 0.823 20 30 ACEDRN COc1cccc(CC(=O)NO)c1 19425854 168267988 /nfs/dbraw/zinc/26/79/88/168267988.db2.gz FSEILDGNQMEFCR-UHFFFAOYSA-N 0 0 181.191 0.743 20 30 ACEDRN COc1cccc(F)c1C(=O)NO 60169573 168268914 /nfs/dbraw/zinc/26/89/14/168268914.db2.gz XWSXJUCVIRUVFF-UHFFFAOYSA-N 0 0 185.154 0.953 20 30 ACEDRN COc1cccc(NC(=O)CC#N)n1 83341614 168269134 /nfs/dbraw/zinc/26/91/34/168269134.db2.gz QXVSMTBMUWDWJK-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN CC#CCNC(=O)c1ccc(C#N)cn1 135517730 343964618 /nfs/dbraw/zinc/96/46/18/343964618.db2.gz ZWVNMPSQQXRHTE-UHFFFAOYSA-N 0 0 199.213 0.706 20 30 ACEDRN COc1cccc2c1C(C=O)C(=O)N2 100094497 168275527 /nfs/dbraw/zinc/27/55/27/168275527.db2.gz ZTMVSLJIZDUVGY-LURJTMIESA-N 0 0 191.186 0.930 20 30 ACEDRN COc1cccc2c1C(C=O)C(=O)N2 100094499 168275815 /nfs/dbraw/zinc/27/58/15/168275815.db2.gz ZTMVSLJIZDUVGY-ZCFIWIBFSA-N 0 0 191.186 0.930 20 30 ACEDRN COc1ccnc(NC(=O)CC#N)c1 83341615 168280315 /nfs/dbraw/zinc/28/03/15/168280315.db2.gz VWUWPRVNORFMGU-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN COc1cnc(C#N)cc1OC 95884085 168280361 /nfs/dbraw/zinc/28/03/61/168280361.db2.gz PUBFHOOQVANHJL-UHFFFAOYSA-N 0 0 164.164 0.970 20 30 in-vitro ACEDRN COc1nc(C)c(C#N)c(C)n1 95830044 168282261 /nfs/dbraw/zinc/28/22/61/168282261.db2.gz JIDOWXPUXWSZLP-UHFFFAOYSA-N 0 0 163.180 0.974 20 30 ACEDRN COc1nc(N)nc(Cl)c1C#N 238392471 168284367 /nfs/dbraw/zinc/28/43/67/168284367.db2.gz WEUBQBICCCDAFQ-UHFFFAOYSA-N 0 0 184.586 0.592 20 30 ACEDRN COc1nc(N)ccc1C#N 98180082 168284951 /nfs/dbraw/zinc/28/49/51/168284951.db2.gz VCRGKHIEUUIVQO-UHFFFAOYSA-N 0 0 149.153 0.544 20 30 ACEDRN COc1nc(N)nc(C)c1C#N 75545990 168285555 /nfs/dbraw/zinc/28/55/55/168285555.db2.gz BTCQKWVQBIGXRL-UHFFFAOYSA-N 0 0 164.168 0.248 20 30 ACEDRN COc1nccc(C#N)c1N 82408699 168287496 /nfs/dbraw/zinc/28/74/96/168287496.db2.gz JVBMNRBYTUXRFL-UHFFFAOYSA-N 0 0 149.153 0.544 20 30 ACEDRN COc1ncccc1NC(=O)CC#N 83341612 168287899 /nfs/dbraw/zinc/28/78/99/168287899.db2.gz UVVNWLKOXGAANM-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN CS(=O)(=O)N1CCC[C@H](C#N)C1 32629039 168291400 /nfs/dbraw/zinc/29/14/00/168291400.db2.gz NKZWWYCPDOLNOC-SSDOTTSWSA-N 0 0 188.252 0.182 20 30 ACEDRN CS(=O)(=O)N1CCC[C@@H](C#N)C1 32629037 168291913 /nfs/dbraw/zinc/29/19/13/168291913.db2.gz NKZWWYCPDOLNOC-ZETCQYMHSA-N 0 0 188.252 0.182 20 30 ACEDRN CS(=O)(=O)Nc1ccc(C#N)cn1 51953560 168292898 /nfs/dbraw/zinc/29/28/98/168292898.db2.gz WABSDUKLWXICKY-UHFFFAOYSA-N 0 0 197.219 0.325 20 30 ACEDRN CS(=O)(=O)OC1CC1 95933290 168293751 /nfs/dbraw/zinc/29/37/51/168293751.db2.gz XXJDCHZFZJOENQ-UHFFFAOYSA-N 0 0 136.172 0.125 20 30 ACEDRN CS(=O)(=O)OCCOCC1CC1 95883609 168294265 /nfs/dbraw/zinc/29/42/65/168294265.db2.gz LYDDUHIGQQYFRB-UHFFFAOYSA-N 0 0 194.252 0.389 20 30 in-vitro ACEDRN CSC1(C(=O)NCC#N)CCC1 306147606 168296570 /nfs/dbraw/zinc/29/65/70/168296570.db2.gz AFJPOKUGTKMRGY-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN CS[C@@H](C)C=O 32175136 168306128 /nfs/dbraw/zinc/30/61/28/168306128.db2.gz DNOUKPGPAUUCPC-BYPYZUCNSA-N 0 0 104.174 0.937 20 30 in-vitro ACEDRN CS[C@H](C)C=O 32175141 168307206 /nfs/dbraw/zinc/30/72/06/168307206.db2.gz DNOUKPGPAUUCPC-SCSAIBSYSA-N 0 0 104.174 0.937 20 30 in-vitro ACEDRN C[C@@H](C#N)C(=O)N1CCN(C)C[C@@H]1C 227770898 168317251 /nfs/dbraw/zinc/31/72/51/168317251.db2.gz QXXYZCUGUHCLLL-IUCAKERBSA-N 0 0 195.266 0.309 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOC[C@@H]1C 44823014 168317283 /nfs/dbraw/zinc/31/72/83/168317283.db2.gz USQCOPZQYYGUAD-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC(O)CC1 44811673 168317440 /nfs/dbraw/zinc/31/74/40/168317440.db2.gz AWGFKHJRCDYXBY-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(F)(F)F 44812477 168317451 /nfs/dbraw/zinc/31/74/51/168317451.db2.gz YYANHEGBGAHXFQ-BYPYZUCNSA-N 0 0 180.129 0.825 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCC[C@@H]1CO 44824161 168317456 /nfs/dbraw/zinc/31/74/56/168317456.db2.gz BHCSBBLIBHVOJO-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOCC1(C)C 44824455 168317529 /nfs/dbraw/zinc/31/75/29/168317529.db2.gz GXZKBKIOOFEONK-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C1CC1 44814863 168317554 /nfs/dbraw/zinc/31/75/54/168317554.db2.gz KEFMPOFXTIQCDU-LURJTMIESA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@@H](C#N)C(=O)N1C[C@@H](C)OC[C@@H]1C 44823050 168317609 /nfs/dbraw/zinc/31/76/09/168317609.db2.gz BVLBGHZESNHPOS-XHNCKOQMSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCC[C@H]1CO 44824163 168317643 /nfs/dbraw/zinc/31/76/43/168317643.db2.gz BHCSBBLIBHVOJO-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@H](CO)C1 44823415 168317794 /nfs/dbraw/zinc/31/77/94/168317794.db2.gz HDDUZAAPAHSGLD-IUCAKERBSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOCC1 44808676 168317852 /nfs/dbraw/zinc/31/78/52/168317852.db2.gz SEQIQOFAWRFPSI-ZETCQYMHSA-N 0 0 168.196 0.005 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1CCC1 52211281 168317856 /nfs/dbraw/zinc/31/78/56/168317856.db2.gz BIXKXHXJMPCLKQ-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H](O)C1 44824539 168317860 /nfs/dbraw/zinc/31/78/60/168317860.db2.gz XYNBHVISKFLOAM-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1CC1 44808997 168317934 /nfs/dbraw/zinc/31/79/34/168317934.db2.gz HWKYBSUVRCVIIS-LURJTMIESA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@H]1CCCOC1 334229700 168318056 /nfs/dbraw/zinc/31/80/56/168318056.db2.gz IPNAMKCHJMHFMN-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCO[C@H](C)C1 44808962 168318072 /nfs/dbraw/zinc/31/80/72/168318072.db2.gz RMIMYKDETLYWJX-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC(CO)CC1 44814578 168318132 /nfs/dbraw/zinc/31/81/32/168318132.db2.gz BZXKGGWPQIRYKX-QMMMGPOBSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@H]1CO 44824185 168318189 /nfs/dbraw/zinc/31/81/89/168318189.db2.gz MPUPAJXOQXLRNH-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C 44812253 168318310 /nfs/dbraw/zinc/31/83/10/168318310.db2.gz IWYJMQWDUNLMMF-YFKPBYRVSA-N 0 0 126.159 0.234 20 30 ACEDRN C[C@@H](C#N)C(=O)N(CCO)C1CC1 44826524 168318323 /nfs/dbraw/zinc/31/83/23/168318323.db2.gz CKDYAADIHPNAPA-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H]1CO 44824183 168318363 /nfs/dbraw/zinc/31/83/63/168318363.db2.gz MPUPAJXOQXLRNH-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H](CO)C1 44823417 168318396 /nfs/dbraw/zinc/31/83/96/168318396.db2.gz HDDUZAAPAHSGLD-DTWKUNHWSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CCC#N 44813223 168318435 /nfs/dbraw/zinc/31/84/35/168318435.db2.gz PCFINLLWTGIZSM-ZETCQYMHSA-N 0 0 165.196 0.518 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1CC1 44808795 168318473 /nfs/dbraw/zinc/31/84/73/168318473.db2.gz OXXNRMQPJCAXQT-YFKPBYRVSA-N 0 0 138.170 0.425 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1CCOCC1 44823461 168318503 /nfs/dbraw/zinc/31/85/03/168318503.db2.gz BAGZFZBZLLIVAW-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCC1 44808614 168318506 /nfs/dbraw/zinc/31/85/06/168318506.db2.gz WXTKJLRQBKSBDM-ZETCQYMHSA-N 0 0 152.197 0.768 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOC(C)(C)C1 44823450 168318535 /nfs/dbraw/zinc/31/85/35/168318535.db2.gz DILPCCQMTXBHHT-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOC[C@H]1C 44823013 168318553 /nfs/dbraw/zinc/31/85/53/168318553.db2.gz USQCOPZQYYGUAD-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@H](O)C1 44824537 168318626 /nfs/dbraw/zinc/31/86/26/168318626.db2.gz XYNBHVISKFLOAM-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@@H]1CCCOC1 334229699 168318634 /nfs/dbraw/zinc/31/86/34/168318634.db2.gz IPNAMKCHJMHFMN-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCSCC1 44813556 168318674 /nfs/dbraw/zinc/31/86/74/168318674.db2.gz IETWOBONFDJTBH-ZETCQYMHSA-N 0 0 184.264 0.721 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C[C@@H](C)C#N 44826493 168318733 /nfs/dbraw/zinc/31/87/33/168318733.db2.gz PNTPFYCWGZUYGW-YUMQZZPRSA-N 0 0 179.223 0.764 20 30 ACEDRN C[C@@H](C#N)CN(C)[C@@H]1CCN(C)C1=O 70583522 168318915 /nfs/dbraw/zinc/31/89/15/168318915.db2.gz OXMRDXRTBNDXBN-DTWKUNHWSA-N 0 0 195.266 0.309 20 30 ACEDRN C[C@@H](C#N)CN(C)CC(=O)N(C)C 37249408 168319102 /nfs/dbraw/zinc/31/91/02/168319102.db2.gz NGOUETYDTKFVKN-QMMMGPOBSA-N 0 0 183.255 0.166 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1nncs1 44813134 168319166 /nfs/dbraw/zinc/31/91/66/168319166.db2.gz YAURIPLNQKEGDA-BYPYZUCNSA-N 0 0 182.208 0.636 20 30 ACEDRN C[C@@H](C#N)CN(C)[C@@H]1CCOC1=O 42324423 168319386 /nfs/dbraw/zinc/31/93/86/168319386.db2.gz CXDOVJUGHLVLBR-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1cn[nH]c1 37842097 168319402 /nfs/dbraw/zinc/31/94/02/168319402.db2.gz VFPIIGKNLLITBJ-ZETCQYMHSA-N 0 0 192.222 0.641 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCSC1 231678381 168319426 /nfs/dbraw/zinc/31/94/26/168319426.db2.gz BKXYGOZILMVSHD-NKWVEPMBSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@H](C)C#N 44826495 168319451 /nfs/dbraw/zinc/31/94/51/168319451.db2.gz PNTPFYCWGZUYGW-JGVFFNPUSA-N 0 0 179.223 0.764 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccccn1 44811466 168319467 /nfs/dbraw/zinc/31/94/67/168319467.db2.gz FJRYFQYZRRBYJU-QMMMGPOBSA-N 0 0 189.218 0.857 20 30 ACEDRN C[C@@H](C#N)CN(C)CCC#N 36677045 168319518 /nfs/dbraw/zinc/31/95/18/168319518.db2.gz DQXWSSFHGUWXRB-QMMMGPOBSA-N 0 0 151.213 0.992 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@@H]1CCCO1 42460563 168319545 /nfs/dbraw/zinc/31/95/45/168319545.db2.gz FKRFXVDFKIOXBK-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1ccon1 44586157 168319549 /nfs/dbraw/zinc/31/95/49/168319549.db2.gz BUJLWJZXTMFHOH-ZETCQYMHSA-N 0 0 193.206 0.906 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1cccn1C 231694559 168319576 /nfs/dbraw/zinc/31/95/76/168319576.db2.gz AAUBRBSWTOIIFG-QMMMGPOBSA-N 0 0 191.234 0.801 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCn1ccnc1 44824888 168319601 /nfs/dbraw/zinc/31/96/01/168319601.db2.gz JVFQDQIMOCSEFJ-QMMMGPOBSA-N 0 0 192.222 0.159 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CCSC1 231678387 168319710 /nfs/dbraw/zinc/31/97/10/168319710.db2.gz BKXYGOZILMVSHD-BQBZGAKWSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccn(C)c1 223656285 168319720 /nfs/dbraw/zinc/31/97/20/168319720.db2.gz AIOBVFDQDUMCGU-QMMMGPOBSA-N 0 0 191.234 0.801 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CCCOC1 71023897 168319726 /nfs/dbraw/zinc/31/97/26/168319726.db2.gz MQVONBMAFNHJHN-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@H]1CCCO1 42460567 168319730 /nfs/dbraw/zinc/31/97/30/168319730.db2.gz FKRFXVDFKIOXBK-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1ccnn1C 44828150 168319754 /nfs/dbraw/zinc/31/97/54/168319754.db2.gz ZKBJYFODLGMTAQ-LURJTMIESA-N 0 0 178.195 0.518 20 30 ACEDRN C[C@@H](C#N)CN1C(=O)NC(C)(C)C1=O 36668342 168319756 /nfs/dbraw/zinc/31/97/56/168319756.db2.gz FLXAGJQDQPLSEE-LURJTMIESA-N 0 0 195.222 0.476 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCCOC1 71023894 168319820 /nfs/dbraw/zinc/31/98/20/168319820.db2.gz MQVONBMAFNHJHN-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CCCCO1 44827648 168319829 /nfs/dbraw/zinc/31/98/29/168319829.db2.gz GSFNNVFQGPGPLN-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccncc1 44813791 168319901 /nfs/dbraw/zinc/31/99/01/168319901.db2.gz YMYXJMSHNPFQLZ-QMMMGPOBSA-N 0 0 189.218 0.857 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CCCO1 44811912 168320001 /nfs/dbraw/zinc/32/00/01/168320001.db2.gz GDCFVYSQSMMNRD-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CCCCO1 44827645 168320023 /nfs/dbraw/zinc/32/00/23/168320023.db2.gz GSFNNVFQGPGPLN-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)CN(C)CCCO 42456321 168320162 /nfs/dbraw/zinc/32/01/62/168320162.db2.gz FQONOTLPGGKZOS-QMMMGPOBSA-N 0 0 156.229 0.460 20 30 ACEDRN C[C@@H](C#N)CN(C)C(N)=O 42266176 168320213 /nfs/dbraw/zinc/32/02/13/168320213.db2.gz QEBOSYQQPCBJTL-YFKPBYRVSA-N 0 0 141.174 0.157 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCn1cccn1 44824877 168320243 /nfs/dbraw/zinc/32/02/43/168320243.db2.gz DVCKVUREAWMONP-QMMMGPOBSA-N 0 0 192.222 0.159 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1ccn(C)n1 44823663 168320257 /nfs/dbraw/zinc/32/02/57/168320257.db2.gz ZEKDJDUWNKWDQQ-LURJTMIESA-N 0 0 178.195 0.518 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1cnn(C)c1 45136868 168320405 /nfs/dbraw/zinc/32/04/05/168320405.db2.gz FEUNHWJSGPKKKE-ZETCQYMHSA-N 0 0 192.222 0.196 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@@H]1CCOC1 42460759 168320477 /nfs/dbraw/zinc/32/04/77/168320477.db2.gz YHPDVLMCNMAQAR-DTWKUNHWSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@@H](C#N)C[N@H+](C)CCCC(=O)[O-] 42455957 168320482 /nfs/dbraw/zinc/32/04/82/168320482.db2.gz ATAGBSRFISVFTE-QMMMGPOBSA-N 0 0 184.239 0.943 20 30 ACEDRN C[C@@H](C#N)CN(C)CC(=O)NC1CC1 48695480 168320500 /nfs/dbraw/zinc/32/05/00/168320500.db2.gz WWQHKLLBOYAQDC-QMMMGPOBSA-N 0 0 195.266 0.356 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CCCC[C@@H]1O 52010123 168320594 /nfs/dbraw/zinc/32/05/94/168320594.db2.gz MWDQHQMUUPXWIU-CIUDSAMLSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1cnn(C)c1 44822949 168320713 /nfs/dbraw/zinc/32/07/13/168320713.db2.gz QONZNHCIKYVIIZ-LURJTMIESA-N 0 0 178.195 0.518 20 30 ACEDRN C[C@@H](C#N)CN(C)CCC(=O)N(C)C 42324225 168320722 /nfs/dbraw/zinc/32/07/22/168320722.db2.gz UEDOUQRCIVEZHR-VIFPVBQESA-N 0 0 197.282 0.556 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CCCO1 44811908 168320740 /nfs/dbraw/zinc/32/07/40/168320740.db2.gz GDCFVYSQSMMNRD-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)CN(C)CCn1cccn1 42324843 168320785 /nfs/dbraw/zinc/32/07/85/168320785.db2.gz WILZVEHZBOXWBE-JTQLQIEISA-N 0 0 192.266 0.975 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1nccs1 44825796 168320815 /nfs/dbraw/zinc/32/08/15/168320815.db2.gz LDQDQVSBOUHUSK-LURJTMIESA-N 0 0 195.247 0.919 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@H]1CCOC1 42460763 168320820 /nfs/dbraw/zinc/32/08/20/168320820.db2.gz YHPDVLMCNMAQAR-IUCAKERBSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1cccnc1 44813764 168320860 /nfs/dbraw/zinc/32/08/60/168320860.db2.gz IVWRGVCMALXLDH-QMMMGPOBSA-N 0 0 189.218 0.857 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1cn[nH]c1 44822982 168320870 /nfs/dbraw/zinc/32/08/70/168320870.db2.gz AJOFPZPQSQTYSM-YFKPBYRVSA-N 0 0 164.168 0.508 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCOC1 48626550 168321127 /nfs/dbraw/zinc/32/11/27/168321127.db2.gz JBCHOMQJAJGHOP-NKWVEPMBSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCCO1 40350614 168321181 /nfs/dbraw/zinc/32/11/81/168321181.db2.gz DTTCLLFGDQPCNB-BQBZGAKWSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H](C#N)CNCc1cn(C)nn1 54861230 168321274 /nfs/dbraw/zinc/32/12/74/168321274.db2.gz FPCCZMCCOKBREB-ZETCQYMHSA-N 0 0 179.227 0.064 20 30 ACEDRN C[C@@H](C#N)N(CCO)C1CC1 43522292 168321294 /nfs/dbraw/zinc/32/12/94/168321294.db2.gz ZUXNZUYTJNEQFV-ZETCQYMHSA-N 0 0 154.213 0.355 20 30 ACEDRN C[C@@H](C#N)CNCc1csnn1 54180874 168321379 /nfs/dbraw/zinc/32/13/79/168321379.db2.gz CDNWRIVIUARMGV-LURJTMIESA-N 0 0 182.252 0.787 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1CC=CC1 306511478 168321384 /nfs/dbraw/zinc/32/13/84/168321384.db2.gz NCDSIVIPKYXETK-ZETCQYMHSA-N 0 0 164.208 0.981 20 30 ACEDRN C[C@@H](C#N)CNCc1ccnn1C 54180855 168321490 /nfs/dbraw/zinc/32/14/90/168321490.db2.gz DQTALEBRJNKGDC-QMMMGPOBSA-N 0 0 178.239 0.669 20 30 ACEDRN C[C@@H](C#N)CNCc1cnn(C)c1 41054863 168321595 /nfs/dbraw/zinc/32/15/95/168321595.db2.gz MKPTZJXKCKELOX-QMMMGPOBSA-N 0 0 178.239 0.669 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCCO1 40350617 168321699 /nfs/dbraw/zinc/32/16/99/168321699.db2.gz DTTCLLFGDQPCNB-NKWVEPMBSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H](C#N)CNCc1c[nH]cn1 54765364 168321758 /nfs/dbraw/zinc/32/17/58/168321758.db2.gz VUZYWUKLFUOFJD-ZETCQYMHSA-N 0 0 164.212 0.659 20 30 ACEDRN C[C@@H](C#N)CNS(=O)(=O)C1CC1 70908661 168321900 /nfs/dbraw/zinc/32/19/00/168321900.db2.gz TYFMCMMMZYMHDP-LURJTMIESA-N 0 0 188.252 0.228 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccn[nH]1 59896236 168322067 /nfs/dbraw/zinc/32/20/67/168322067.db2.gz JNPDZMWSTRIEJS-YFKPBYRVSA-N 0 0 164.168 0.052 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@@H]1CCOC1 45142930 168322149 /nfs/dbraw/zinc/32/21/49/168322149.db2.gz FKSZIZGNOIBURG-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](C#N)CNCc1cc[nH]n1 54180870 168322205 /nfs/dbraw/zinc/32/22/05/168322205.db2.gz LTVMBSLQTHUUCM-ZETCQYMHSA-N 0 0 164.212 0.659 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C1CC1 44411546 168322330 /nfs/dbraw/zinc/32/23/30/168322330.db2.gz DIGSWGYFUIOPIR-LURJTMIESA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC(F)(F)F 40350167 168322339 /nfs/dbraw/zinc/32/23/39/168322339.db2.gz VCPJBFZJNNEFQY-BYPYZUCNSA-N 0 0 180.129 0.967 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@H]1CCCO1 45142494 168322538 /nfs/dbraw/zinc/32/25/38/168322538.db2.gz TZOJNRXEEQJXBX-JGVFFNPUSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@H]1CCOC1 45142934 168322663 /nfs/dbraw/zinc/32/26/63/168322663.db2.gz FKSZIZGNOIBURG-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc(C#N)[nH]1 334454281 168322731 /nfs/dbraw/zinc/32/27/31/168322731.db2.gz FESFRHVFEMMTDJ-LURJTMIESA-N 0 0 188.190 0.528 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1C 40350602 168322874 /nfs/dbraw/zinc/32/28/74/168322874.db2.gz UVBCVZWRKUHQMH-LYFYHCNISA-N 0 0 152.197 0.671 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@@H]1CCCO1 45142490 168322900 /nfs/dbraw/zinc/32/29/00/168322900.db2.gz TZOJNRXEEQJXBX-YUMQZZPRSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1C[C@@H]1C 40350599 168322982 /nfs/dbraw/zinc/32/29/82/168322982.db2.gz UVBCVZWRKUHQMH-ACZMJKKPSA-N 0 0 152.197 0.671 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccncc1 40350473 168323117 /nfs/dbraw/zinc/32/31/17/168323117.db2.gz PCGNPFNUNJIDRT-ZETCQYMHSA-N 0 0 175.191 0.723 20 30 ACEDRN C[C@@H](C#N)Sc1nc(N)cc(N)n1 47874032 168323336 /nfs/dbraw/zinc/32/33/36/168323336.db2.gz ZLYGDINUJCNECR-BYPYZUCNSA-N 0 0 195.251 0.645 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cnn(C)c1 40350241 168323422 /nfs/dbraw/zinc/32/34/22/168323422.db2.gz PFVUJMNYGADZMT-LURJTMIESA-N 0 0 178.195 0.062 20 30 ACEDRN C[C@@H](C#N)S(=O)(=O)N1CCCC1 83917760 168323617 /nfs/dbraw/zinc/32/36/17/168323617.db2.gz BCBIVWUVZGGAIG-ZETCQYMHSA-N 0 0 188.252 0.324 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cn[nH]c1 60393620 168324000 /nfs/dbraw/zinc/32/40/00/168324000.db2.gz OXRFWKNXFNIYHH-YFKPBYRVSA-N 0 0 164.168 0.052 20 30 ACEDRN C[C@@H](C#N)Sc1nnc(N)n1C 43516662 168324195 /nfs/dbraw/zinc/32/41/95/168324195.db2.gz FJSXXLUAVPNZBT-BYPYZUCNSA-N 0 0 183.240 0.401 20 30 ACEDRN C[C@@H](C#N)Sc1nc(N)n[nH]1 47821182 168324343 /nfs/dbraw/zinc/32/43/43/168324343.db2.gz UHYSJZGMVSEDME-VKHMYHEASA-N 0 0 169.213 0.391 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cnccn1 71496973 168324346 /nfs/dbraw/zinc/32/43/46/168324346.db2.gz VYDUWSDTJISXGD-LURJTMIESA-N 0 0 176.179 0.118 20 30 ACEDRN C[C@@H](C(=O)NC1CC1)N(C)CC#N 45050047 168324920 /nfs/dbraw/zinc/32/49/20/168324920.db2.gz PBQIFRITIHMVEX-ZETCQYMHSA-N 0 0 181.239 0.109 20 30 ACEDRN C[C@@H](C(=O)N(C)C)N(C)CCC#N 20360938 168325312 /nfs/dbraw/zinc/32/53/12/168325312.db2.gz BBAUQQQBJRKOJQ-QMMMGPOBSA-N 0 0 183.255 0.309 20 30 ACEDRN C[C@@H](C(=O)N(C)CC#N)n1cccn1 227422314 168325742 /nfs/dbraw/zinc/32/57/42/168325742.db2.gz KTCPIKJLELBOOY-QMMMGPOBSA-N 0 0 192.222 0.426 20 30 ACEDRN C[C@@H](C(=O)NC(C)(C)C)N(C)CC#N 45049971 168325831 /nfs/dbraw/zinc/32/58/31/168325831.db2.gz ULNOFMBXYKDFAV-QMMMGPOBSA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@@H](C(=O)NC1CC1)N(C)CCC#N 20360902 168325957 /nfs/dbraw/zinc/32/59/57/168325957.db2.gz ZBJJSDMQYCAQSE-QMMMGPOBSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@H+](C)CCC#N 21788339 168327354 /nfs/dbraw/zinc/32/73/54/168327354.db2.gz NBRMBXTZZWIMFX-LURJTMIESA-N 0 0 156.185 0.305 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@@H+](C)C[C@@H](C)C#N 42455899 168327654 /nfs/dbraw/zinc/32/76/54/168327654.db2.gz YOJCTKYPAZAFJH-BQBZGAKWSA-N 0 0 170.212 0.551 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@H+](CCC#N)C1CC1 44415017 168327890 /nfs/dbraw/zinc/32/78/90/168327890.db2.gz BGRYERYWMGKWOQ-ZETCQYMHSA-N 0 0 182.223 0.838 20 30 ACEDRN C[C@@H](C=O)C1(C)OCCO1 98179085 168331585 /nfs/dbraw/zinc/33/15/85/168331585.db2.gz ZNSHJLNTTCEYQP-LURJTMIESA-N 0 0 144.170 0.584 20 30 ACEDRN C[C@@H](CC#N)N(C)CC(=O)NC1CC1 42691318 168332041 /nfs/dbraw/zinc/33/20/41/168332041.db2.gz FBCFISXHVLSMJP-QMMMGPOBSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H]1CCCO1 50337228 168332950 /nfs/dbraw/zinc/33/29/50/168332950.db2.gz QWOZZAQVTPTCFO-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cn[nH]c1 50392759 168332972 /nfs/dbraw/zinc/33/29/72/168332972.db2.gz QKWBABWYLBYXHR-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@@H](CC#N)ON 14986316 168333043 /nfs/dbraw/zinc/33/30/43/168333043.db2.gz VUIHTBYGRDVRDE-BYPYZUCNSA-N 0 0 100.121 0.179 20 30 ACEDRN N#Cc1ccncc1N1CC[C@@H](O)C1 135605610 343966020 /nfs/dbraw/zinc/96/60/20/343966020.db2.gz RIORZGJAIUWGIT-SECBINFHSA-N 0 0 189.218 0.524 20 30 ACEDRN C[C@@H](CC#N)NS(=O)(=O)C1CC1 70908640 168333456 /nfs/dbraw/zinc/33/34/56/168333456.db2.gz SCHMTVZEGZUTAX-LURJTMIESA-N 0 0 188.252 0.370 20 30 ACEDRN C[C@@H](CC#N)NCc1cnn(C)c1 41054913 168333565 /nfs/dbraw/zinc/33/35/65/168333565.db2.gz VWUXRAXDFUEUMK-QMMMGPOBSA-N 0 0 178.239 0.812 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ccn[nH]1 60028453 168333653 /nfs/dbraw/zinc/33/36/53/168333653.db2.gz NTZCUTMHKQFMSG-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@@H](CC#N)NCc1nncn1C 50417800 168333840 /nfs/dbraw/zinc/33/38/40/168333840.db2.gz JQESLSNEFLPBAS-ZETCQYMHSA-N 0 0 179.227 0.207 20 30 ACEDRN C[C@@H](CC#N)N[C@@H](C)C(=O)N(C)C 42570812 168333907 /nfs/dbraw/zinc/33/39/07/168333907.db2.gz VZIBUAVPPUMDEG-YUMQZZPRSA-N 0 0 183.255 0.355 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cnn(C)c1 50336120 168333948 /nfs/dbraw/zinc/33/39/48/168333948.db2.gz JCMMKLHRTDBLDQ-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@@H](CC#N)N[C@H](C)c1nncn1C 50418979 168333955 /nfs/dbraw/zinc/33/39/55/168333955.db2.gz DHCLWZAGLZXSBO-JGVFFNPUSA-N 0 0 193.254 0.768 20 30 ACEDRN C[C@@H](CC#N)N[C@H](C)C(=O)N(C)C 42570816 168333991 /nfs/dbraw/zinc/33/39/91/168333991.db2.gz VZIBUAVPPUMDEG-JGVFFNPUSA-N 0 0 183.255 0.355 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1CC1 50336201 168334045 /nfs/dbraw/zinc/33/40/45/168334045.db2.gz OGQCRBIKXQMCKV-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H]1CCCO1 50337233 168334081 /nfs/dbraw/zinc/33/40/81/168334081.db2.gz QWOZZAQVTPTCFO-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H](CC#N)N[C@@H](C)c1nncn1C 50418975 168334192 /nfs/dbraw/zinc/33/41/92/168334192.db2.gz DHCLWZAGLZXSBO-YUMQZZPRSA-N 0 0 193.254 0.768 20 30 ACEDRN C[C@@H](C[N@H+](C)CCCC#N)C(=O)[O-] 42705544 168341030 /nfs/dbraw/zinc/34/10/30/168341030.db2.gz POXMBSJCKSKOKP-QMMMGPOBSA-N 0 0 184.239 0.943 20 30 ACEDRN C[C@@H](CF)NC(=O)c1cc(C#N)c[nH]1 335138403 168341149 /nfs/dbraw/zinc/34/11/49/168341149.db2.gz FUJYMZVGDVLZMF-LURJTMIESA-N 0 0 195.197 0.974 20 30 ACEDRN C[C@@H](CF)NC(=O)c1ccc(C#N)[nH]1 334479212 168341343 /nfs/dbraw/zinc/34/13/43/168341343.db2.gz RQXVIMQOUXZYCL-LURJTMIESA-N 0 0 195.197 0.974 20 30 ACEDRN C[C@@H](CF)NC(=O)c1c[nH]c(C#N)c1 335987041 168341509 /nfs/dbraw/zinc/34/15/09/168341509.db2.gz VRLNWDAHMUNZDZ-LURJTMIESA-N 0 0 195.197 0.974 20 30 ACEDRN C[C@@H](C[N@H+](C)CCC#N)C(=O)[O-] 35759417 168341526 /nfs/dbraw/zinc/34/15/26/168341526.db2.gz PFGXYCNJVXLSMZ-ZETCQYMHSA-N 0 0 170.212 0.553 20 30 ACEDRN C[C@@H](CO)CS 32167074 168349041 /nfs/dbraw/zinc/34/90/41/168349041.db2.gz FCIVYWQHILCTLI-BYPYZUCNSA-N 0 0 106.190 0.545 20 30 in-vitro ACEDRN C[C@@H](CO)Nc1ccnc(C#N)c1 61811659 168352315 /nfs/dbraw/zinc/35/23/15/168352315.db2.gz BWYZYEKXVHGHGS-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](CO)Nc1cc(C#N)ccn1 35606949 168352639 /nfs/dbraw/zinc/35/26/39/168352639.db2.gz DIUSENMPSLGMMR-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](CO)Nc1nccnc1C#N 54377275 168352960 /nfs/dbraw/zinc/35/29/60/168352960.db2.gz CWVNEVGKTMNOOF-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H](CO)Nc1ncccc1C#N 35606971 168353109 /nfs/dbraw/zinc/35/31/09/168353109.db2.gz MVFZGTLDTITXTI-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](CO)Nc1ccc(C#N)cn1 35607015 168353588 /nfs/dbraw/zinc/35/35/88/168353588.db2.gz BGYKMIXYFGXJSO-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](F)CCn1cnc(C#N)cc1=O 335360532 168355580 /nfs/dbraw/zinc/35/55/80/168355580.db2.gz KSAZEIRTECAMLF-SSDOTTSWSA-N 0 0 195.197 0.863 20 30 ACEDRN C[C@@H](F)CCn1cnc(C#N)n1 307701693 168355732 /nfs/dbraw/zinc/35/57/32/168355732.db2.gz SLPVTRVNGCIKIV-ZCFIWIBFSA-N 0 0 168.175 0.898 20 30 ACEDRN C[C@@H](F)CCN1CCO[C@H](C#N)C1 307559205 168356136 /nfs/dbraw/zinc/35/61/36/168356136.db2.gz WRWCQRWKSIJAOO-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@@H](Cn1ccnc1)NC(=O)CC#N 49237365 168356748 /nfs/dbraw/zinc/35/67/48/168356748.db2.gz WCMXPQAIXVBQTF-QMMMGPOBSA-N 0 0 192.222 0.301 20 30 ACEDRN C[C@@H](F)CCN1CCO[C@@H](C#N)C1 307559202 168356795 /nfs/dbraw/zinc/35/67/95/168356795.db2.gz WRWCQRWKSIJAOO-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@@H](Cn1cccn1)NCC#N 42540456 168356827 /nfs/dbraw/zinc/35/68/27/168356827.db2.gz IYCCPPYSTMTQQC-QMMMGPOBSA-N 0 0 164.212 0.385 20 30 ACEDRN C[C@@H]([NH2+]CCCCC#N)C(=O)[O-] 35388168 168380407 /nfs/dbraw/zinc/38/04/07/168380407.db2.gz JXQJSULMKJWIEB-SSDOTTSWSA-N 0 0 170.212 0.743 20 30 ACEDRN C[C@@H]([NH2+]CCCC#N)C(=O)[O-] 35388862 168380485 /nfs/dbraw/zinc/38/04/85/168380485.db2.gz PUHZYGXHHBIGSQ-ZCFIWIBFSA-N 0 0 156.185 0.353 20 30 ACEDRN C[C@@H](NCCCC#N)c1nncn1C 50419529 168380778 /nfs/dbraw/zinc/38/07/78/168380778.db2.gz PJBPEGDAHRYDCB-MRVPVSSYSA-N 0 0 193.254 0.769 20 30 ACEDRN C[C@@H](Nc1ccc(C#N)cn1)C(N)=O 35149563 168385391 /nfs/dbraw/zinc/38/53/91/168385391.db2.gz WNYRIAQXTAVEFY-ZCFIWIBFSA-N 0 0 190.206 0.239 20 30 ACEDRN C[C@@H](Nc1ncccc1C#N)C(N)=O 35149184 168386153 /nfs/dbraw/zinc/38/61/53/168386153.db2.gz NVEJVDNLIBORCW-ZCFIWIBFSA-N 0 0 190.206 0.239 20 30 ACEDRN C[C@@H](O)C(=O)Nc1cccc(C#N)c1 36949551 168387198 /nfs/dbraw/zinc/38/71/98/168387198.db2.gz UQGQXHDAJXJQFP-SSDOTTSWSA-N 0 0 190.202 0.878 20 30 ACEDRN C[C@@H](O)C(=O)N(C)C1(C#N)CCC1 306329922 168387840 /nfs/dbraw/zinc/38/78/40/168387840.db2.gz BXNJEBISFGDATE-SSDOTTSWSA-N 0 0 182.223 0.272 20 30 ACEDRN C[C@@H](O)C(=O)N[C@@]1(C#N)CC1(C)C 306333450 168388317 /nfs/dbraw/zinc/38/83/17/168388317.db2.gz RALUWLNPPDLOSK-HZGVNTEJSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@@H](O)CCC#N 34478397 168389683 /nfs/dbraw/zinc/38/96/83/168389683.db2.gz DDAZLAPWOWQGKS-RXMQYKEDSA-N 0 0 99.133 0.671 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)C(C)(C)C#N 51838967 168390535 /nfs/dbraw/zinc/39/05/35/168390535.db2.gz KRMLSACOVQSSTL-SSDOTTSWSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@@H](O)CN(C)c1cc(C#N)ccn1 51821228 168391817 /nfs/dbraw/zinc/39/18/17/168391817.db2.gz LJRLWUPMCCLYRG-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@@H](O)CN(C)C[C@@H](C)C#N 42456331 168391880 /nfs/dbraw/zinc/39/18/80/168391880.db2.gz MBZPCUISVGSXAW-JGVFFNPUSA-N 0 0 156.229 0.459 20 30 ACEDRN C[C@@H](O)CN(C)c1ncccc1C#N 49776495 168392087 /nfs/dbraw/zinc/39/20/87/168392087.db2.gz JVWCJMPGYOOWLN-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@@H](O)CN(C)CCC#N 37687938 168392507 /nfs/dbraw/zinc/39/25/07/168392507.db2.gz DPUSPVSUPQQPNH-SSDOTTSWSA-N 0 0 142.202 0.213 20 30 ACEDRN C[C@@H](O)CN(C)c1ccc(C#N)cn1 49776539 168392581 /nfs/dbraw/zinc/39/25/81/168392581.db2.gz WTFUCNAOIFCKIE-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@@H](O)CNC(=O)C1(C#N)CCCC1 219502932 168393653 /nfs/dbraw/zinc/39/36/53/168393653.db2.gz UPOTZYMZFIOENO-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H](O)CNc1ccnc(C#N)c1 61811658 168395343 /nfs/dbraw/zinc/39/53/43/168395343.db2.gz RWZKRESXEMYVON-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)C[NH2+][C@H](C)CC#N 37871426 168395760 /nfs/dbraw/zinc/39/57/60/168395760.db2.gz VCZKBHBDBKAYKG-RNFRBKRXSA-N 0 0 142.202 0.259 20 30 ACEDRN C[C@@H](O)CNc1ncccc1C#N 35100506 168396072 /nfs/dbraw/zinc/39/60/72/168396072.db2.gz PAGNYDXZTJTSRV-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)CNc1cc(C#N)ccn1 35606741 168396159 /nfs/dbraw/zinc/39/61/59/168396159.db2.gz OHVDPXKCXOWAGI-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)CNc1ccc(C#N)cn1 35118664 168396563 /nfs/dbraw/zinc/39/65/63/168396563.db2.gz NMUIXVOTOCWWGC-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)CNc1nccnc1C#N 54377272 168396585 /nfs/dbraw/zinc/39/65/85/168396585.db2.gz DNKXYBSZXMEOPZ-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H]1C(=O)N(CCCC#N)C(=O)N1C 334205781 168409171 /nfs/dbraw/zinc/40/91/71/168409171.db2.gz YJHWJUWVOTTZHV-SSDOTTSWSA-N 0 0 195.222 0.573 20 30 ACEDRN C[C@@H]1CCC[C@@](C#N)(NC(=O)CO)C1 334457214 168426412 /nfs/dbraw/zinc/42/64/12/168426412.db2.gz IGILIHSTCOJTAU-PSASIEDQSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H]1CCC[C@@]1(O)CNC(=O)CC#N 334177162 168426864 /nfs/dbraw/zinc/42/68/64/168426864.db2.gz CTGRTSUTWMVUQN-PSASIEDQSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H]1CCC[C@]1(O)CNC(=O)CC#N 334177167 168428813 /nfs/dbraw/zinc/42/88/13/168428813.db2.gz CTGRTSUTWMVUQN-SCZZXKLOSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H]1CCN(CC#N)[C@@H](C(N)=O)C1 306229724 168432613 /nfs/dbraw/zinc/43/26/13/168432613.db2.gz ISQZCVKGFJKDJX-HTQZYQBOSA-N 0 0 181.239 0.096 20 30 ACEDRN C[C@@H]1CCN(CC#N)[C@H](C(N)=O)C1 306229726 168433014 /nfs/dbraw/zinc/43/30/14/168433014.db2.gz ISQZCVKGFJKDJX-SFYZADRCSA-N 0 0 181.239 0.096 20 30 ACEDRN C[C@@H]1CC[C@H](C(=O)NCC#N)O1 87921895 168440821 /nfs/dbraw/zinc/44/08/21/168440821.db2.gz FYYIYRALRZUAJU-RNFRBKRXSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CCO1 19519527 168445681 /nfs/dbraw/zinc/44/56/81/168445681.db2.gz BXAGAVHLPUWEKN-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN C[C@@H]1CN(CC#N)[C@H](C)CO1 35237064 168447172 /nfs/dbraw/zinc/44/71/72/168447172.db2.gz PHWVEWLOZABCAS-HTQZYQBOSA-N 0 0 154.213 0.619 20 30 ACEDRN C[C@@H]1COCCN1CCC#N 35237069 168459719 /nfs/dbraw/zinc/45/97/19/168459719.db2.gz OOPAOPZSCBXXSH-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)C(C)(C)C#N)CO1 335650038 168466399 /nfs/dbraw/zinc/46/63/99/168466399.db2.gz QDXDVUPLPQBNRW-HTQZYQBOSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@]1(C=O)CCOC1 75518679 168500104 /nfs/dbraw/zinc/50/01/04/168500104.db2.gz REHQHIJFXMXDEO-LURJTMIESA-N 0 0 114.144 0.612 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CCCO1 44811910 168506814 /nfs/dbraw/zinc/50/68/14/168506814.db2.gz GDCFVYSQSMMNRD-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H]1CCOC1 42460761 168507541 /nfs/dbraw/zinc/50/75/41/168507541.db2.gz YHPDVLMCNMAQAR-BDAKNGLRSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCC[C@H]1CO 44824164 168507595 /nfs/dbraw/zinc/50/75/95/168507595.db2.gz BHCSBBLIBHVOJO-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H](CO)C1 44823418 168507890 /nfs/dbraw/zinc/50/78/90/168507890.db2.gz HDDUZAAPAHSGLD-RKDXNWHRSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1cccn1C 231694562 168507923 /nfs/dbraw/zinc/50/79/23/168507923.db2.gz AAUBRBSWTOIIFG-MRVPVSSYSA-N 0 0 191.234 0.801 20 30 ACEDRN C[C@H](C#N)CN(C)[C@@H]1CCOC1=O 42324420 168507936 /nfs/dbraw/zinc/50/79/36/168507936.db2.gz CXDOVJUGHLVLBR-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](C#N)CN(C)C(N)=O 42266175 168508131 /nfs/dbraw/zinc/50/81/31/168508131.db2.gz QEBOSYQQPCBJTL-RXMQYKEDSA-N 0 0 141.174 0.157 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@H](O)C1 44824538 168508173 /nfs/dbraw/zinc/50/81/73/168508173.db2.gz XYNBHVISKFLOAM-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H]1CCCO1 42460565 168508283 /nfs/dbraw/zinc/50/82/83/168508283.db2.gz FKRFXVDFKIOXBK-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)CN(C)CC(=O)NC1CC1 48695478 168508341 /nfs/dbraw/zinc/50/83/41/168508341.db2.gz WWQHKLLBOYAQDC-MRVPVSSYSA-N 0 0 195.266 0.356 20 30 ACEDRN C[C@H](C#N)CNS(=O)(=O)C1CC1 70908656 168509921 /nfs/dbraw/zinc/50/99/21/168509921.db2.gz TYFMCMMMZYMHDP-ZCFIWIBFSA-N 0 0 188.252 0.228 20 30 ACEDRN C[C@H](C#N)CNCc1csnn1 54180872 168510117 /nfs/dbraw/zinc/51/01/17/168510117.db2.gz CDNWRIVIUARMGV-ZCFIWIBFSA-N 0 0 182.252 0.787 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccc(C#N)[nH]1 334454283 168511065 /nfs/dbraw/zinc/51/10/65/168511065.db2.gz FESFRHVFEMMTDJ-ZCFIWIBFSA-N 0 0 188.190 0.528 20 30 ACEDRN C[C@H](C(=O)N(C)C)N(C)CCC#N 20360937 168512516 /nfs/dbraw/zinc/51/25/16/168512516.db2.gz BBAUQQQBJRKOJQ-MRVPVSSYSA-N 0 0 183.255 0.309 20 30 ACEDRN C[C@H](C(=O)NC(C)(C)C)N(C)CC#N 45049973 168513422 /nfs/dbraw/zinc/51/34/22/168513422.db2.gz ULNOFMBXYKDFAV-MRVPVSSYSA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@H](C=O)C1(C)OCCO1 98179086 168518378 /nfs/dbraw/zinc/51/83/78/168518378.db2.gz ZNSHJLNTTCEYQP-ZCFIWIBFSA-N 0 0 144.170 0.584 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cnn(C)c1 50336122 168520335 /nfs/dbraw/zinc/52/03/35/168520335.db2.gz JCMMKLHRTDBLDQ-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cn[nH]c1 50392760 168520986 /nfs/dbraw/zinc/52/09/86/168520986.db2.gz QKWBABWYLBYXHR-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@H](CC#N)N[C@H](C)c1nncn1C 50418980 168521727 /nfs/dbraw/zinc/52/17/27/168521727.db2.gz DHCLWZAGLZXSBO-HTQZYQBOSA-N 0 0 193.254 0.768 20 30 ACEDRN C[C@H](CF)NC(=O)c1ccc(C#N)[nH]1 334479214 168527022 /nfs/dbraw/zinc/52/70/22/168527022.db2.gz RQXVIMQOUXZYCL-ZCFIWIBFSA-N 0 0 195.197 0.974 20 30 ACEDRN C[C@H](CO)Nc1ccc(C#N)cn1 35607017 168537544 /nfs/dbraw/zinc/53/75/44/168537544.db2.gz BGYKMIXYFGXJSO-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H](F)CCn1cnc(C#N)cc1=O 335360533 168540015 /nfs/dbraw/zinc/54/00/15/168540015.db2.gz KSAZEIRTECAMLF-ZETCQYMHSA-N 0 0 195.197 0.863 20 30 ACEDRN C[C@H](F)CCN1CCO[C@H](C#N)C1 307559203 168540342 /nfs/dbraw/zinc/54/03/42/168540342.db2.gz WRWCQRWKSIJAOO-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@H](F)CCN1CCO[C@@H](C#N)C1 307559204 168540685 /nfs/dbraw/zinc/54/06/85/168540685.db2.gz WRWCQRWKSIJAOO-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@H](NC(=O)CC#N)C1CC1 35733860 168561360 /nfs/dbraw/zinc/56/13/60/168561360.db2.gz LRXXQNUDLROMFJ-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@H]([NH2+]CCCC#N)C(=O)[O-] 35388861 168564533 /nfs/dbraw/zinc/56/45/33/168564533.db2.gz PUHZYGXHHBIGSQ-LURJTMIESA-N 0 0 156.185 0.353 20 30 ACEDRN C[C@H](Nc1ccc(C#N)cn1)C(N)=O 35149562 168571620 /nfs/dbraw/zinc/57/16/20/168571620.db2.gz WNYRIAQXTAVEFY-LURJTMIESA-N 0 0 190.206 0.239 20 30 ACEDRN C[C@H](N[C@H](C)CC#N)c1nncn1C 50418977 168571709 /nfs/dbraw/zinc/57/17/09/168571709.db2.gz DHCLWZAGLZXSBO-SFYZADRCSA-N 0 0 193.254 0.768 20 30 ACEDRN C[C@H](O)CNC(=O)C1(C#N)CCCC1 219502224 168577664 /nfs/dbraw/zinc/57/76/64/168577664.db2.gz UPOTZYMZFIOENO-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](O)CNc1cc(C#N)ccn1 35606740 168580942 /nfs/dbraw/zinc/58/09/42/168580942.db2.gz OHVDPXKCXOWAGI-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H](O)CNc1ccnc(C#N)c1 61811657 168582076 /nfs/dbraw/zinc/58/20/76/168582076.db2.gz RWZKRESXEMYVON-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H](O[C@@H]1CCCCO1)/C(N)=N/O 97150283 168587959 /nfs/dbraw/zinc/58/79/59/168587959.db2.gz MDKOTUWKLFDRFV-NKWVEPMBSA-N 0 0 188.227 0.665 20 30 ACEDRN C[C@H]1CCC[C@](C#N)(NC(=O)CO)C1 334457218 168612743 /nfs/dbraw/zinc/61/27/43/168612743.db2.gz IGILIHSTCOJTAU-WPRPVWTQSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)[C@H]1C 334456229 168628527 /nfs/dbraw/zinc/62/85/27/168628527.db2.gz GZQKGEALIKSWIR-BQBZGAKWSA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)[C@@H](C)CO1 35787724 168628613 /nfs/dbraw/zinc/62/86/13/168628613.db2.gz CBXYVQGQJGQPBI-YUMQZZPRSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@H]1CN(CC#N)[C@@H](C)CO1 100319789 168631837 /nfs/dbraw/zinc/63/18/37/168631837.db2.gz PHWVEWLOZABCAS-YUMQZZPRSA-N 0 0 154.213 0.619 20 30 ACEDRN C[C@H]1CO[C@H](C)CN1C(=O)CC#N 35787720 168645770 /nfs/dbraw/zinc/64/57/70/168645770.db2.gz CBXYVQGQJGQPBI-JGVFFNPUSA-N 0 0 182.223 0.536 20 30 ACEDRN CCN(CCO)C(=O)[C@@](C)(C#N)CC 136198447 343977027 /nfs/dbraw/zinc/97/70/27/343977027.db2.gz GJCHAXGNIUVHLD-SNVBAGLBSA-N 0 0 198.266 0.767 20 30 ACEDRN C[C@]1(C#N)CCOC1 83776422 168683487 /nfs/dbraw/zinc/68/34/87/168683487.db2.gz KPBGRFCRMZARSP-ZCFIWIBFSA-N 0 0 111.144 0.937 20 30 ACEDRN C[C@]1(C=O)CCOC1 75518678 168686144 /nfs/dbraw/zinc/68/61/44/168686144.db2.gz REHQHIJFXMXDEO-ZCFIWIBFSA-N 0 0 114.144 0.612 20 30 ACEDRN Cc1[nH]c(N)cc(=O)c1C#N 39051257 168699686 /nfs/dbraw/zinc/69/96/86/168699686.db2.gz XRMWEUUKOFTDLM-UHFFFAOYSA-N 0 0 149.153 0.137 20 30 ACEDRN Cc1cc(C(=O)NCCC#N)on1 49632979 168731676 /nfs/dbraw/zinc/73/16/76/168731676.db2.gz NQIVBLCKPDMVDC-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN Cc1cc(C(=O)NCC#N)on1 44586040 168732228 /nfs/dbraw/zinc/73/22/28/168732228.db2.gz LWXUXYQIHFMDQC-UHFFFAOYSA-N 0 0 165.152 0.236 20 30 ACEDRN Cc1cc(C)n(C/C(N)=N/O)n1 19439985 168747340 /nfs/dbraw/zinc/74/73/40/168747340.db2.gz LVGYVZZAVHBGLN-UHFFFAOYSA-N 0 0 168.200 0.246 20 30 ACEDRN COC(=O)C#Cc1ccccc1N 135753063 343967606 /nfs/dbraw/zinc/96/76/06/343967606.db2.gz OUXLLLBIXMVNBW-UHFFFAOYSA-N 0 0 175.187 0.793 20 30 ACEDRN Cc1cc(NC(=O)[C@@H](C)C#N)n(C)n1 44811763 168769621 /nfs/dbraw/zinc/76/96/21/168769621.db2.gz CDQRSDWRHPRLMM-LURJTMIESA-N 0 0 192.222 0.827 20 30 ACEDRN Cc1cc(NC(=O)[C@H](C)C#N)n(C)n1 44811765 168769772 /nfs/dbraw/zinc/76/97/72/168769772.db2.gz CDQRSDWRHPRLMM-ZCFIWIBFSA-N 0 0 192.222 0.827 20 30 ACEDRN Cc1cc[nH]c1C(=O)N[C@@H](C)C#N 306321761 168793706 /nfs/dbraw/zinc/79/37/06/168793706.db2.gz LMLSTBXISSZKRK-ZETCQYMHSA-N 0 0 177.207 0.965 20 30 ACEDRN Cc1ccc(C(=O)NCC#N)cn1 37714195 168799890 /nfs/dbraw/zinc/79/98/90/168799890.db2.gz SDYXFILZFKEXKY-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN Cc1cccc(C(=O)NCC#N)c1O 37714292 168861254 /nfs/dbraw/zinc/86/12/54/168861254.db2.gz HMGHGJZZQONXCE-UHFFFAOYSA-N 0 0 190.202 0.954 20 30 ACEDRN Cc1cccnc1C(=O)NCC#N 51794438 168884946 /nfs/dbraw/zinc/88/49/46/168884946.db2.gz UHINUPYOROEMKZ-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN Cc1ccn(CCCO)c(=O)c1C#N 334343368 168888153 /nfs/dbraw/zinc/88/81/53/168888153.db2.gz QXFUHMZJNNPOJS-UHFFFAOYSA-N 0 0 192.218 0.411 20 30 ACEDRN Cc1nc(Cl)nc(N)c1C#N 2556153 168943363 /nfs/dbraw/zinc/94/33/63/168943363.db2.gz UCHNBDQGAWEEMK-UHFFFAOYSA-N 0 0 168.587 0.892 20 30 ACEDRN Cc1nc(N)c(C#N)nc1C 84248850 168943458 /nfs/dbraw/zinc/94/34/58/168943458.db2.gz BCTQWNPNACEBBV-UHFFFAOYSA-N 0 0 148.169 0.547 20 30 ACEDRN Cc1nn(C)c2[nH]c(=O)c(C#N)cc12 31978288 168983239 /nfs/dbraw/zinc/98/32/39/168983239.db2.gz KOYJHHYPJFDVHN-UHFFFAOYSA-N 0 0 188.190 0.442 20 30 ACEDRN Cc1nn(CC#N)c(C)c1N 19869444 168985488 /nfs/dbraw/zinc/98/54/88/168985488.db2.gz BRUZUGWRKQUUOH-UHFFFAOYSA-N 0 0 150.185 0.606 20 30 ACEDRN Cc1nn(CC(C)(C)O)cc1C#N 306516861 168985785 /nfs/dbraw/zinc/98/57/85/168985785.db2.gz ZIYNVVRFPGEQDZ-UHFFFAOYSA-N 0 0 179.223 0.834 20 30 ACEDRN Cc1nn(CCC2(O)CC2)cc1C#N 335804543 168987635 /nfs/dbraw/zinc/98/76/35/168987635.db2.gz BORCPFJJYCDPPE-UHFFFAOYSA-N 0 0 191.234 0.978 20 30 ACEDRN Cc1nn(CCCO)cc1C#N 307342852 168988371 /nfs/dbraw/zinc/98/83/71/168988371.db2.gz ICPZUYYWRICHTL-UHFFFAOYSA-N 0 0 165.196 0.446 20 30 ACEDRN Cc1noc(CN[C@H](C)CC#N)n1 38034641 169000300 /nfs/dbraw/zinc/00/03/00/169000300.db2.gz DEOIOOHTQKQWBQ-ZCFIWIBFSA-N 0 0 180.211 0.770 20 30 ACEDRN Cc1noc(CN[C@@H](C)CC#N)n1 38034640 169001452 /nfs/dbraw/zinc/00/14/52/169001452.db2.gz DEOIOOHTQKQWBQ-LURJTMIESA-N 0 0 180.211 0.770 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N(C)C[C@H](C)O 136237790 343978041 /nfs/dbraw/zinc/97/80/41/343978041.db2.gz GIPMQXQECJXJTJ-WPRPVWTQSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N(C)C[C@@H](C)O 136237710 343978052 /nfs/dbraw/zinc/97/80/52/343978052.db2.gz GIPMQXQECJXJTJ-SCZZXKLOSA-N 0 0 198.266 0.765 20 30 ACEDRN Cc1oc(C#N)cc1C(=O)NCCO 336155598 169006788 /nfs/dbraw/zinc/00/67/88/169006788.db2.gz UTBIABIMERILFD-UHFFFAOYSA-N 0 0 194.190 0.182 20 30 ACEDRN Cc1oc(C#N)cc1C(N)=O 307067468 169006930 /nfs/dbraw/zinc/00/69/30/169006930.db2.gz KXXNXBOMKUNLFY-UHFFFAOYSA-N 0 0 150.137 0.559 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N(C)C[C@@H](C)O 136237745 343978058 /nfs/dbraw/zinc/97/80/58/343978058.db2.gz GIPMQXQECJXJTJ-PSASIEDQSA-N 0 0 198.266 0.765 20 30 ACEDRN Cc1occc1C(=O)NO 19436589 169010832 /nfs/dbraw/zinc/01/08/32/169010832.db2.gz OXEUZFULBOUJLT-UHFFFAOYSA-N 0 0 141.126 0.707 20 30 ACEDRN Cc1occc1C(=O)NCC#N 37714209 169010983 /nfs/dbraw/zinc/01/09/83/169010983.db2.gz VHTKKRFJPYXLRX-UHFFFAOYSA-N 0 0 164.164 0.841 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N(C)C[C@H](C)O 136237832 343978078 /nfs/dbraw/zinc/97/80/78/343978078.db2.gz GIPMQXQECJXJTJ-WCBMZHEXSA-N 0 0 198.266 0.765 20 30 ACEDRN Cc1sc(N)nc1C#N 95930489 169014529 /nfs/dbraw/zinc/01/45/29/169014529.db2.gz REMBJHSATGMNMU-UHFFFAOYSA-N 0 0 139.183 0.905 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCCCO 136239199 343978094 /nfs/dbraw/zinc/97/80/94/343978094.db2.gz LNQFLBZWTWVVTE-SECBINFHSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCCCO 136239157 343978105 /nfs/dbraw/zinc/97/81/05/343978105.db2.gz LNQFLBZWTWVVTE-VIFPVBQESA-N 0 0 184.239 0.425 20 30 ACEDRN CNC(=S)N(C)C[C@H](C)C#N 136260042 343978554 /nfs/dbraw/zinc/97/85/54/343978554.db2.gz OWGLCFXQPSYOQT-ZCFIWIBFSA-N 0 0 171.269 0.582 20 30 ACEDRN Cn1c(C#N)cccc1=O 75524720 169030422 /nfs/dbraw/zinc/03/04/22/169030422.db2.gz WUOWHLOESNJUPI-UHFFFAOYSA-N 0 0 134.138 0.257 20 30 ACEDRN Cn1c(F)cnc1C#N 261507800 169032481 /nfs/dbraw/zinc/03/24/81/169032481.db2.gz MLPKAWUQDQNANZ-UHFFFAOYSA-N 0 0 125.106 0.431 20 30 ACEDRN Cn1c2c(ccc1=O)C(=O)C=CC2=O 33836227 169034680 /nfs/dbraw/zinc/03/46/80/169034680.db2.gz LYMKIWPWDNSKFU-UHFFFAOYSA-N 0 0 189.170 0.321 20 30 ACEDRN Cn1c(N)nnc1SCCCC#N 42238649 169034902 /nfs/dbraw/zinc/03/49/02/169034902.db2.gz AVRKFRNHHSFMBV-UHFFFAOYSA-N 0 0 197.267 0.793 20 30 ACEDRN Cn1cc(C(=O)NCCC#N)cn1 48521446 169036311 /nfs/dbraw/zinc/03/63/11/169036311.db2.gz ZZZAKGLRAAWTIV-UHFFFAOYSA-N 0 0 178.195 0.064 20 30 ACEDRN Cn1cc(C#CCCO)cn1 37470713 169036314 /nfs/dbraw/zinc/03/63/14/169036314.db2.gz LRSXJJSPIGWTQB-UHFFFAOYSA-N 0 0 150.181 0.154 20 30 ACEDRN Cn1cc(/C(Cl)=N/O)cn1 95883371 169036633 /nfs/dbraw/zinc/03/66/33/169036633.db2.gz KAOLPHCUMHDANC-YVMONPNESA-N 0 0 159.576 0.795 20 30 ACEDRN Cn1cc(CN2CC(C)(C#N)C2)cn1 336163375 169038056 /nfs/dbraw/zinc/03/80/56/169038056.db2.gz NVJGGYOYIGCTQN-UHFFFAOYSA-N 0 0 190.250 0.766 20 30 ACEDRN Cn1cc(CNCCC#N)cn1 20200048 169038820 /nfs/dbraw/zinc/03/88/20/169038820.db2.gz UIGFHHCZJCJXCV-UHFFFAOYSA-N 0 0 164.212 0.423 20 30 ACEDRN Cn1cc(N)cc1C#N 39073499 169039579 /nfs/dbraw/zinc/03/95/79/169039579.db2.gz YYTZWCFCBWWZNY-UHFFFAOYSA-N 0 0 121.143 0.479 20 30 ACEDRN Cn1cc(NC(=O)C(C)(C)C#N)cn1 44352953 169040023 /nfs/dbraw/zinc/04/00/23/169040023.db2.gz DBNMUEQLLDVPAH-UHFFFAOYSA-N 0 0 192.222 0.908 20 30 ACEDRN Cn1cc(NC(=O)CC#N)cn1 35738067 169040462 /nfs/dbraw/zinc/04/04/62/169040462.db2.gz OSFLCPXGZXMNSW-UHFFFAOYSA-N 0 0 164.168 0.272 20 30 ACEDRN Cn1cc(CO)cc1C#N 39078213 169040730 /nfs/dbraw/zinc/04/07/30/169040730.db2.gz QRHVEJLBFMWIFP-UHFFFAOYSA-N 0 0 136.154 0.389 20 30 in-vitro ACEDRN Cn1ccc(=O)cc1C#N 39078121 169045591 /nfs/dbraw/zinc/04/55/91/169045591.db2.gz IKVPLFYPMCVINP-UHFFFAOYSA-N 0 0 134.138 0.257 20 30 ACEDRN Cn1ccc(NC(=O)C(C)(C)C#N)n1 44351242 169046499 /nfs/dbraw/zinc/04/64/99/169046499.db2.gz QGCDVMZSURARMM-UHFFFAOYSA-N 0 0 192.222 0.908 20 30 ACEDRN Cn1ccc(N)c1C#N 98179495 169046576 /nfs/dbraw/zinc/04/65/76/169046576.db2.gz WLHTVKNUUDMQKX-UHFFFAOYSA-N 0 0 121.143 0.479 20 30 ACEDRN Cn1ccnc1CS 34199695 169052118 /nfs/dbraw/zinc/05/21/18/169052118.db2.gz UVWSKIZHAMYEAZ-UHFFFAOYSA-N 0 0 128.200 0.850 20 30 ACEDRN Cn1cncc1CN1CC(C)(C#N)C1 334198502 169058168 /nfs/dbraw/zinc/05/81/68/169058168.db2.gz LZQZWTFNEJLDQR-UHFFFAOYSA-N 0 0 190.250 0.766 20 30 ACEDRN Cn1ncc(C#N)c1F 72190392 169063093 /nfs/dbraw/zinc/06/30/93/169063093.db2.gz FPOCZSWNTKSRCQ-UHFFFAOYSA-N 0 0 125.106 0.431 20 30 ACEDRN Cn1ncc(C(=O)NC2CC2)c1C#N 334140969 169063653 /nfs/dbraw/zinc/06/36/53/169063653.db2.gz IULKEOYCFZLBCT-UHFFFAOYSA-N 0 0 190.206 0.184 20 30 ACEDRN Cn1ncc(CC#N)c1N 38415712 169063655 /nfs/dbraw/zinc/06/36/55/169063655.db2.gz MPZBMUDIMNPQPQ-UHFFFAOYSA-N 0 0 136.158 0.068 20 30 ACEDRN Cn1nccc1[C@@H]1OCC[C@@H]1C=O 238850812 169067029 /nfs/dbraw/zinc/06/70/29/169067029.db2.gz CSYDHBQPGZPIHK-VXNVDRBHSA-N 0 0 180.207 0.697 20 30 ACEDRN Cn1nccc1[C@H]1OCC[C@@H]1C=O 238850809 169067869 /nfs/dbraw/zinc/06/78/69/169067869.db2.gz CSYDHBQPGZPIHK-APPZFPTMSA-N 0 0 180.207 0.697 20 30 ACEDRN Cn1nccc1[C@@H]1OCC[C@H]1C=O 238850811 169068020 /nfs/dbraw/zinc/06/80/20/169068020.db2.gz CSYDHBQPGZPIHK-IONNQARKSA-N 0 0 180.207 0.697 20 30 ACEDRN Cn1nccc1[C@H]1OCC[C@H]1C=O 238850810 169068232 /nfs/dbraw/zinc/06/82/32/169068232.db2.gz CSYDHBQPGZPIHK-CBAPKCEASA-N 0 0 180.207 0.697 20 30 ACEDRN Cn1nnc2ccc(C#N)cc21 83269188 169069359 /nfs/dbraw/zinc/06/93/59/169069359.db2.gz HOLCRMTZJGHGTB-UHFFFAOYSA-N 0 0 158.164 0.840 20 30 in-vitro ACEDRN Cn1nncc1Cn1ccc(C#N)c1 336008931 169069440 /nfs/dbraw/zinc/06/94/40/169069440.db2.gz QGFOECKVIWBYCV-UHFFFAOYSA-N 0 0 187.206 0.537 20 30 ACEDRN Cn1nnnc1SCCCCC#N 42199502 169069498 /nfs/dbraw/zinc/06/94/98/169069498.db2.gz KKGBBDXTKAEUEM-UHFFFAOYSA-N 0 0 197.267 0.996 20 30 ACEDRN Cn1nnc2cccc(C#N)c21 107118994 169069564 /nfs/dbraw/zinc/06/95/64/169069564.db2.gz LHFDIWFMVAXZGN-UHFFFAOYSA-N 0 0 158.164 0.840 20 30 ACEDRN Cn1nnc2c(C#N)cccc21 107118997 169070124 /nfs/dbraw/zinc/07/01/24/169070124.db2.gz QQGBGGKBLWFSAG-UHFFFAOYSA-N 0 0 158.164 0.840 20 30 ACEDRN Cn1nnnc1SCCC#N 19847544 169070285 /nfs/dbraw/zinc/07/02/85/169070285.db2.gz QNRBBVGAXCIQFO-UHFFFAOYSA-N 0 0 169.213 0.216 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCCO 136199794 343977097 /nfs/dbraw/zinc/97/70/97/343977097.db2.gz BBTWKSZPGANIGH-MRVPVSSYSA-N 0 0 170.212 0.035 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N(C)CCO 136198354 343977129 /nfs/dbraw/zinc/97/71/29/343977129.db2.gz QOCIOMGPKNBLCA-SECBINFHSA-N 0 0 184.239 0.377 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N(C)CCO 136198322 343977157 /nfs/dbraw/zinc/97/71/57/343977157.db2.gz QOCIOMGPKNBLCA-VIFPVBQESA-N 0 0 184.239 0.377 20 30 ACEDRN N#CCC(=O)N1CCCC[C@H]1CO 44382446 169092306 /nfs/dbraw/zinc/09/23/06/169092306.db2.gz ISZJHAVXHTWQLR-QMMMGPOBSA-N 0 0 182.223 0.273 20 30 ACEDRN N#CCC(=O)N1CCCC[C@@H]1CO 44382451 169092326 /nfs/dbraw/zinc/09/23/26/169092326.db2.gz ISZJHAVXHTWQLR-MRVPVSSYSA-N 0 0 182.223 0.273 20 30 ACEDRN N#CCC(=O)NCCCn1ccnc1 5942419 169092354 /nfs/dbraw/zinc/09/23/54/169092354.db2.gz TVKSIBJKTOUKFQ-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN N#CCC(=O)N1CCC[C@@H](CO)C1 36227694 169092358 /nfs/dbraw/zinc/09/23/58/169092358.db2.gz UHYKDWSRRPUBEE-MRVPVSSYSA-N 0 0 182.223 0.131 20 30 ACEDRN N#CCC(=O)N1CCO[C@H]2CCC[C@H]21 44420628 169092399 /nfs/dbraw/zinc/09/23/99/169092399.db2.gz KLXOCYMAUAKNSV-BDAKNGLRSA-N 0 0 194.234 0.680 20 30 ACEDRN N#CCC(=O)NC1CCOCC1 36319841 169092455 /nfs/dbraw/zinc/09/24/55/169092455.db2.gz RWRRANYKAYGVEQ-UHFFFAOYSA-N 0 0 168.196 0.195 20 30 ACEDRN N#CCC(=O)N1CCC1 39073742 169092532 /nfs/dbraw/zinc/09/25/32/169092532.db2.gz YZXYVZKZPGTMTN-UHFFFAOYSA-N 0 0 124.143 0.132 20 30 ACEDRN N#CCC(=O)N1CCO[C@@H]2CCC[C@H]21 44420622 169092805 /nfs/dbraw/zinc/09/28/05/169092805.db2.gz KLXOCYMAUAKNSV-RKDXNWHRSA-N 0 0 194.234 0.680 20 30 ACEDRN N#CCC(=O)N1CCOC2(CCC2)C1 335732026 169092858 /nfs/dbraw/zinc/09/28/58/169092858.db2.gz VMEVQYDECLNLAA-UHFFFAOYSA-N 0 0 194.234 0.682 20 30 ACEDRN N#CCC(=O)NCCc1ccncc1 44342112 169092970 /nfs/dbraw/zinc/09/29/70/169092970.db2.gz FRRYNOZRDCYMPM-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN N#CCC(=O)NCCc1ccco1 42593200 169093038 /nfs/dbraw/zinc/09/30/38/169093038.db2.gz LAFWIFIIRUHNEQ-UHFFFAOYSA-N 0 0 178.191 0.852 20 30 ACEDRN N#CCC(=O)N1CCO[C@H]2CCC[C@@H]21 44420631 169093107 /nfs/dbraw/zinc/09/31/07/169093107.db2.gz KLXOCYMAUAKNSV-IUCAKERBSA-N 0 0 194.234 0.680 20 30 ACEDRN N#CCC(=O)N1CCO[C@@H]2CCC[C@@H]21 44420625 169093116 /nfs/dbraw/zinc/09/31/16/169093116.db2.gz KLXOCYMAUAKNSV-DTWKUNHWSA-N 0 0 194.234 0.680 20 30 ACEDRN N#CCC(=O)N1CCCC[C@@H]1CCO 19472567 169093203 /nfs/dbraw/zinc/09/32/03/169093203.db2.gz ACBSHZYYCLUTKT-SECBINFHSA-N 0 0 196.250 0.664 20 30 ACEDRN N#CCC(=O)N1CCC(CO)CC1 36882955 169093305 /nfs/dbraw/zinc/09/33/05/169093305.db2.gz QNPKFKFSTOROAY-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN N#CCC(=O)NCC1CCC1 37180900 169093377 /nfs/dbraw/zinc/09/33/77/169093377.db2.gz UURVEDANNPJDQT-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN N#CCC(=O)N1CCC[C@H](CO)C1 36227692 169093424 /nfs/dbraw/zinc/09/34/24/169093424.db2.gz UHYKDWSRRPUBEE-QMMMGPOBSA-N 0 0 182.223 0.131 20 30 ACEDRN N#CCC(=O)N1CCCC[C@H]1CCO 19472565 169093481 /nfs/dbraw/zinc/09/34/81/169093481.db2.gz ACBSHZYYCLUTKT-VIFPVBQESA-N 0 0 196.250 0.664 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCCCO1 42824293 169093758 /nfs/dbraw/zinc/09/37/58/169093758.db2.gz XUKFSVDMYLGRGX-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCCS1 87668779 169093763 /nfs/dbraw/zinc/09/37/63/169093763.db2.gz WAIYFKGISHKPQZ-SSDOTTSWSA-N 0 0 184.264 0.912 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCCS1 87668780 169093770 /nfs/dbraw/zinc/09/37/70/169093770.db2.gz WAIYFKGISHKPQZ-ZETCQYMHSA-N 0 0 184.264 0.912 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCCCO1 42824290 169093772 /nfs/dbraw/zinc/09/37/72/169093772.db2.gz XUKFSVDMYLGRGX-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCCO1 48521422 169094090 /nfs/dbraw/zinc/09/40/90/169094090.db2.gz LLVFVDZKGFEZEE-ZETCQYMHSA-N 0 0 168.196 0.195 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCCO1 48521420 169094157 /nfs/dbraw/zinc/09/41/57/169094157.db2.gz LLVFVDZKGFEZEE-SSDOTTSWSA-N 0 0 168.196 0.195 20 30 ACEDRN N#CCN(C(=O)C1CC1)C1CC1 58517979 169094771 /nfs/dbraw/zinc/09/47/71/169094771.db2.gz TXGZYRZTQIGWAC-UHFFFAOYSA-N 0 0 164.208 0.911 20 30 ACEDRN N#CCN(CC#N)C(=O)[C@H]1CCCO1 33729322 169094932 /nfs/dbraw/zinc/09/49/32/169094932.db2.gz PXGMKZAOCLVMDU-MRVPVSSYSA-N 0 0 193.206 0.041 20 30 ACEDRN N#CCN(CC#N)C(=O)[C@@H]1CCCO1 33729323 169095046 /nfs/dbraw/zinc/09/50/46/169095046.db2.gz PXGMKZAOCLVMDU-QMMMGPOBSA-N 0 0 193.206 0.041 20 30 ACEDRN N#CCCn1cc([N+](=O)[O-])ccc1=O 57792392 169095229 /nfs/dbraw/zinc/09/52/29/169095229.db2.gz MWQPSRBZVPDHFN-UHFFFAOYSA-N 0 0 193.162 0.670 20 30 ACEDRN N#CCCn1ncc2c(=O)[nH]cnc21 36667474 169095384 /nfs/dbraw/zinc/09/53/84/169095384.db2.gz DQYGMZWPHMGKTG-UHFFFAOYSA-N 0 0 189.178 0.033 20 30 ACEDRN N#CCCn1cc(C=O)cn1 35322854 169095459 /nfs/dbraw/zinc/09/54/59/169095459.db2.gz JKAVMKREHIBQFA-UHFFFAOYSA-N 0 0 149.153 0.609 20 30 in-vitro ACEDRN N#CCN(C(=O)[C@H]1CCCO1)C1CC1 57489266 169095498 /nfs/dbraw/zinc/09/54/98/169095498.db2.gz KPCZSCCJFPGJGN-SECBINFHSA-N 0 0 194.234 0.680 20 30 ACEDRN N#CCN(C(=O)[C@@H]1CCCO1)C1CC1 57489267 169095638 /nfs/dbraw/zinc/09/56/38/169095638.db2.gz KPCZSCCJFPGJGN-VIFPVBQESA-N 0 0 194.234 0.680 20 30 ACEDRN N#CCNC(=O)CNc1ccccc1 20035848 169096403 /nfs/dbraw/zinc/09/64/03/169096403.db2.gz YLPNYRGJJUWPGL-UHFFFAOYSA-N 0 0 189.218 0.738 20 30 ACEDRN N#CCN1C(=O)NC2(CCCC2)C1=O 19479575 169096628 /nfs/dbraw/zinc/09/66/28/169096628.db2.gz AEXKJQGPXXXFLY-UHFFFAOYSA-N 0 0 193.206 0.375 20 30 ACEDRN N#CCN1CCCC[C@@H]1CCO 19432594 169096987 /nfs/dbraw/zinc/09/69/87/169096987.db2.gz IWZWNBIYSKLLIC-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN N#CCN1CCN(C(=O)C2CC2)CC1 20180760 169096995 /nfs/dbraw/zinc/09/69/95/169096995.db2.gz WRPFREWSOOIYNP-UHFFFAOYSA-N 0 0 193.250 0.064 20 30 ACEDRN N#CCN1CCO[C@H]2CCC[C@H]21 42292960 169097053 /nfs/dbraw/zinc/09/70/53/169097053.db2.gz QYDOZXQKCCSRHI-BDAKNGLRSA-N 0 0 166.224 0.763 20 30 ACEDRN N#CCN1CC(=O)Nc2ccccc21 20293602 169097058 /nfs/dbraw/zinc/09/70/58/169097058.db2.gz FWOUTPPBCVXJOI-UHFFFAOYSA-N 0 0 187.202 0.969 20 30 ACEDRN N#CCN1CCC(CC(N)=O)CC1 42251022 169097092 /nfs/dbraw/zinc/09/70/92/169097092.db2.gz MFQBXKXFWSWJLX-UHFFFAOYSA-N 0 0 181.239 0.097 20 30 ACEDRN N#CCN1CCC[C@H](CCO)C1 51895566 169097127 /nfs/dbraw/zinc/09/71/27/169097127.db2.gz ONIXPDAYRXKHBT-SECBINFHSA-N 0 0 168.240 0.604 20 30 ACEDRN N#CCN1CCO[C@@H]2CCC[C@H]21 42292952 169097146 /nfs/dbraw/zinc/09/71/46/169097146.db2.gz QYDOZXQKCCSRHI-RKDXNWHRSA-N 0 0 166.224 0.763 20 30 ACEDRN N#CCNC(=O)CC(F)(F)F 37714261 169097225 /nfs/dbraw/zinc/09/72/25/169097225.db2.gz ISUKBBMRUKAPRL-UHFFFAOYSA-N 0 0 166.102 0.579 20 30 ACEDRN N#CCN1CCCOCC1 59950898 169097252 /nfs/dbraw/zinc/09/72/52/169097252.db2.gz VZRBRSNTOIHFTG-UHFFFAOYSA-N 0 0 140.186 0.232 20 30 ACEDRN N#CCN1CCC2(CC1)OCCO2 19852196 169097393 /nfs/dbraw/zinc/09/73/93/169097393.db2.gz LSYFEGLVJIRIAE-UHFFFAOYSA-N 0 0 182.223 0.349 20 30 ACEDRN N#CCN1CCn2cccc2C1 39081571 169097404 /nfs/dbraw/zinc/09/74/04/169097404.db2.gz ZVQRIFIOBVSGQJ-UHFFFAOYSA-N 0 0 161.208 0.827 20 30 ACEDRN N#CCN1CCCC[C@H]1CCO 19432592 169097461 /nfs/dbraw/zinc/09/74/61/169097461.db2.gz IWZWNBIYSKLLIC-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN N#CCN1CCC[C@@H](CCO)C1 51895568 169097517 /nfs/dbraw/zinc/09/75/17/169097517.db2.gz ONIXPDAYRXKHBT-VIFPVBQESA-N 0 0 168.240 0.604 20 30 ACEDRN N#CCN1CCC(F)CC1 39079026 169097623 /nfs/dbraw/zinc/09/76/23/169097623.db2.gz WCFURHVAXRZTHT-UHFFFAOYSA-N 0 0 142.177 0.944 20 30 ACEDRN N#CCNC(=O)C1CCCC1 37714198 169097679 /nfs/dbraw/zinc/09/76/79/169097679.db2.gz WLDNDXUGQDYIOG-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN N#CCNC(=O)c1ccnc(F)c1 34267038 169097793 /nfs/dbraw/zinc/09/77/93/169097793.db2.gz QGTSGQFIEPNMNA-UHFFFAOYSA-N 0 0 179.154 0.474 20 30 ACEDRN N#CCN[C@@H](CO)c1ccccc1 63002950 169097799 /nfs/dbraw/zinc/09/77/99/169097799.db2.gz FDSJDSCBPSZPON-JTQLQIEISA-N 0 0 176.219 0.833 20 30 ACEDRN N#CCOc1ccccc1C(N)=O 19433445 169097872 /nfs/dbraw/zinc/09/78/72/169097872.db2.gz CCDRKKQPBWFAQQ-UHFFFAOYSA-N 0 0 176.175 0.688 20 30 ACEDRN N#CCNC(=O)c1ccncc1 37714216 169097992 /nfs/dbraw/zinc/09/79/92/169097992.db2.gz NQSJOBCWGOKIMH-UHFFFAOYSA-N 0 0 161.164 0.335 20 30 ACEDRN N#CCN[C@H](CO)c1ccccc1 63002949 169098027 /nfs/dbraw/zinc/09/80/27/169098027.db2.gz FDSJDSCBPSZPON-SNVBAGLBSA-N 0 0 176.219 0.833 20 30 ACEDRN N#CCNC1CCOCC1 36319675 169098188 /nfs/dbraw/zinc/09/81/88/169098188.db2.gz AUGKNGALJZGBES-UHFFFAOYSA-N 0 0 140.186 0.279 20 30 ACEDRN N#CCNC(=O)c1cccc(C#N)c1 37714277 169098507 /nfs/dbraw/zinc/09/85/07/169098507.db2.gz QMYJKOHWPXLBRF-UHFFFAOYSA-N 0 0 185.186 0.812 20 30 ACEDRN N#CCNC1(CO)CCCC1 53069774 169098674 /nfs/dbraw/zinc/09/86/74/169098674.db2.gz XKASIPQINZJRHW-UHFFFAOYSA-N 0 0 154.213 0.405 20 30 ACEDRN N#CCNC(=O)c1ccco1 5581036 169099191 /nfs/dbraw/zinc/09/91/91/169099191.db2.gz XCNBFIAFJGPGSB-UHFFFAOYSA-N 0 0 150.137 0.533 20 30 ACEDRN N#CCOC(=O)c1ccccn1 39058318 169099244 /nfs/dbraw/zinc/09/92/44/169099244.db2.gz MBKFVEJIATUGNM-UHFFFAOYSA-N 0 0 162.148 0.762 20 30 ACEDRN N#CCNC(=O)c1ccnc(Cl)c1 34215273 169099337 /nfs/dbraw/zinc/09/93/37/169099337.db2.gz AJVPPRMYXQSRIB-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN N#CCNC(=O)c1ccccc1O 37714217 169099440 /nfs/dbraw/zinc/09/94/40/169099440.db2.gz CPRDZJLGNFRSOG-UHFFFAOYSA-N 0 0 176.175 0.646 20 30 ACEDRN N#CCNC(=O)c1ccoc1 37714212 169099539 /nfs/dbraw/zinc/09/95/39/169099539.db2.gz NOLLZZNINUEVRC-UHFFFAOYSA-N 0 0 150.137 0.533 20 30 ACEDRN N#CCNC(=O)c1cccnc1Cl 40808997 169099612 /nfs/dbraw/zinc/09/96/12/169099612.db2.gz KZYFOAXUBZNQFC-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN N#CCNC1(CO)CCCCC1 53097360 169099622 /nfs/dbraw/zinc/09/96/22/169099622.db2.gz MBGPHFSJDBMJHA-UHFFFAOYSA-N 0 0 168.240 0.795 20 30 ACEDRN N#CCSCC(=O)Nc1cc[nH]n1 42414262 169099873 /nfs/dbraw/zinc/09/98/73/169099873.db2.gz UIVDSNOXTNIQPO-UHFFFAOYSA-N 0 0 196.235 0.605 20 30 ACEDRN N#CC[C@@H]1CCCCC(=O)N1 68575418 169099980 /nfs/dbraw/zinc/09/99/80/169099980.db2.gz XXFUERDGMQVHCJ-ZETCQYMHSA-N 0 0 152.197 0.959 20 30 ACEDRN Cc1nc(C(=O)N[C@H](C)C#N)c(C)o1 335187255 168931991 /nfs/dbraw/zinc/93/19/91/168931991.db2.gz HYXWEBVWJIWBLX-RXMQYKEDSA-N 0 0 193.206 0.933 20 30 ACEDRN Cc1nc(C(N)=O)ccc1C#N 37390142 168933084 /nfs/dbraw/zinc/93/30/84/168933084.db2.gz ZYDJYDJPEDIHAC-UHFFFAOYSA-N 0 0 161.164 0.361 20 30 ACEDRN N#CCSCC(=O)Nc1cn[nH]c1 35247779 169101305 /nfs/dbraw/zinc/10/13/05/169101305.db2.gz RSCRAAMPZHXMCK-UHFFFAOYSA-N 0 0 196.235 0.605 20 30 ACEDRN N#CC[C@H]1CCCCC(=O)N1 68575421 169102283 /nfs/dbraw/zinc/10/22/83/169102283.db2.gz XXFUERDGMQVHCJ-SSDOTTSWSA-N 0 0 152.197 0.959 20 30 ACEDRN N#CCc1ccc(=O)[nH]c1 83593285 169102713 /nfs/dbraw/zinc/10/27/13/169102713.db2.gz NJBGQHHZJMWHKT-UHFFFAOYSA-N 0 0 134.138 0.441 20 30 ACEDRN N#CCc1ccc(NC(=O)CO)cc1 36757602 169103533 /nfs/dbraw/zinc/10/35/33/169103533.db2.gz ZVUQWIRIQDBXHL-UHFFFAOYSA-N 0 0 190.202 0.683 20 30 ACEDRN N#CCc1ccccc1C(N)=O 39065497 169103795 /nfs/dbraw/zinc/10/37/95/169103795.db2.gz KOHOTMOOESKQGE-UHFFFAOYSA-N 0 0 160.176 0.852 20 30 ACEDRN N#CCc1ccc(S(N)(=O)=O)cc1 3642807 169103854 /nfs/dbraw/zinc/10/38/54/169103854.db2.gz KMDZAPVMOLFJLY-UHFFFAOYSA-N 0 0 196.231 0.400 20 30 ACEDRN N#CCn1c(=O)oc2ccc(N)cc21 35329055 169105206 /nfs/dbraw/zinc/10/52/06/169105206.db2.gz XOICCMQUASJGLB-UHFFFAOYSA-N 0 0 189.174 0.700 20 30 ACEDRN N#CCn1cc([N+](=O)[O-])ccc1=O 33513361 169105643 /nfs/dbraw/zinc/10/56/43/169105643.db2.gz JBNKGPFYTCSASQ-UHFFFAOYSA-N 0 0 179.135 0.280 20 30 ACEDRN N#CCn1cnc([N+](=O)[O-])c1 82407886 169105843 /nfs/dbraw/zinc/10/58/43/169105843.db2.gz IPTAPIVZNXNUAJ-UHFFFAOYSA-N 0 0 152.113 0.315 20 30 ACEDRN N#C[C@@H]1CCN(C2CC2)C1 61985695 169108397 /nfs/dbraw/zinc/10/83/97/169108397.db2.gz LIPDWYAKNFFOBC-ZETCQYMHSA-N 0 0 136.198 0.994 20 30 in-vitro ACEDRN N#C[C@H](C=O)C1CC1 38531920 169109619 /nfs/dbraw/zinc/10/96/19/169109619.db2.gz SWVFNEYNTFYHJT-ZCFIWIBFSA-N 0 0 109.128 0.735 20 30 ACEDRN N#C[C@@H]1C[C@@H]1CO 34768849 169110144 /nfs/dbraw/zinc/11/01/44/169110144.db2.gz YRFBEHLXLHSHMV-CRCLSJGQSA-N 0 0 97.117 0.138 20 30 ACEDRN N#C[C@@H]1C[C@H]1CO 34768851 169110310 /nfs/dbraw/zinc/11/03/10/169110310.db2.gz YRFBEHLXLHSHMV-WHFBIAKZSA-N 0 0 97.117 0.138 20 30 ACEDRN N#C[C@H]1CCN(C2CC2)C1 61985690 169112654 /nfs/dbraw/zinc/11/26/54/169112654.db2.gz LIPDWYAKNFFOBC-SSDOTTSWSA-N 0 0 136.198 0.994 20 30 in-vitro ACEDRN N#C[C@H]1[C@@H]2COC[C@H]12 261271147 169112952 /nfs/dbraw/zinc/11/29/52/169112952.db2.gz PEHYKUCHQNRCNN-STNDOWJSSA-N 0 0 109.128 0.402 20 30 ACEDRN N#C[C@H]1CN2CCCC[C@H]2CN1 238856008 169113027 /nfs/dbraw/zinc/11/30/27/169113027.db2.gz UORUBVPFBOXVPV-IUCAKERBSA-N 0 0 165.240 0.336 20 30 ACEDRN N#C[C@H]1CN2CCCC[C@@H]2CN1 238856007 169113453 /nfs/dbraw/zinc/11/34/53/169113453.db2.gz UORUBVPFBOXVPV-DTWKUNHWSA-N 0 0 165.240 0.336 20 30 ACEDRN N#C[C@H]1C[C@@H]1CO 34768853 169113671 /nfs/dbraw/zinc/11/36/71/169113671.db2.gz YRFBEHLXLHSHMV-RFZPGFLSSA-N 0 0 97.117 0.138 20 30 ACEDRN N#C[C@H]1C[C@H]1CO 34768855 169113887 /nfs/dbraw/zinc/11/38/87/169113887.db2.gz YRFBEHLXLHSHMV-UHNVWZDZSA-N 0 0 97.117 0.138 20 30 ACEDRN N#Cc1c[nH]c(C(=O)NC2CC2)c1 306402632 169114994 /nfs/dbraw/zinc/11/49/94/169114994.db2.gz QQPLQZFVZMEPGY-UHFFFAOYSA-N 0 0 175.191 0.779 20 30 ACEDRN N#Cc1cc(C(=O)N2CC(F)C2)c[nH]1 335816597 169115172 /nfs/dbraw/zinc/11/51/72/169115172.db2.gz FKANUSBKQRBJBI-UHFFFAOYSA-N 0 0 193.181 0.680 20 30 ACEDRN N#Cc1cc(C(N)=O)ccc1F 75847617 169115240 /nfs/dbraw/zinc/11/52/40/169115240.db2.gz ZDUVDNJBASJKTP-UHFFFAOYSA-N 0 0 164.139 0.796 20 30 ACEDRN N#Cc1cnccc1NC(=O)C1CC1 334360805 169115467 /nfs/dbraw/zinc/11/54/67/169115467.db2.gz ZVQVKNSPKPSHEE-UHFFFAOYSA-N 0 0 187.202 0.724 20 30 ACEDRN N#Cc1cc(=O)n(CC2CC2)cn1 335364323 169115529 /nfs/dbraw/zinc/11/55/29/169115529.db2.gz XCRZCPGGYQTXJU-UHFFFAOYSA-N 0 0 175.191 0.525 20 30 ACEDRN N#Cc1c[nH]c(C(=O)N2CC(F)C2)c1 336430100 169115550 /nfs/dbraw/zinc/11/55/50/169115550.db2.gz BBPBVGSZYLVORQ-UHFFFAOYSA-N 0 0 193.181 0.680 20 30 ACEDRN N#Cc1cc(C(N)=O)ccn1 39052119 169115581 /nfs/dbraw/zinc/11/55/81/169115581.db2.gz VGJSESNRQXAFHQ-UHFFFAOYSA-N 0 0 147.137 0.052 20 30 ACEDRN N#Cc1cc(C=O)nc(C=O)c1 95765614 169115605 /nfs/dbraw/zinc/11/56/05/169115605.db2.gz CMBZILOUWZVZCD-UHFFFAOYSA-N 0 0 160.132 0.578 20 30 ACEDRN N#Cc1cc(C(=O)NC2CC2)c[nH]1 307579545 169115619 /nfs/dbraw/zinc/11/56/19/169115619.db2.gz PTIVKAYKNURVSQ-UHFFFAOYSA-N 0 0 175.191 0.779 20 30 ACEDRN N#Cc1cc(C(=O)NCCF)c[nH]1 306229971 169115770 /nfs/dbraw/zinc/11/57/70/169115770.db2.gz KLWTVQSKBGWNMO-UHFFFAOYSA-N 0 0 181.170 0.586 20 30 ACEDRN N#Cc1c[nH]c(C(=O)NCCF)c1 306921889 169115773 /nfs/dbraw/zinc/11/57/73/169115773.db2.gz SJQBWYSOPWELBU-UHFFFAOYSA-N 0 0 181.170 0.586 20 30 ACEDRN N#Cc1cc(=O)n(CC2CCC2)cn1 335362588 169115809 /nfs/dbraw/zinc/11/58/09/169115809.db2.gz QVSHYFQSNVZWEK-UHFFFAOYSA-N 0 0 189.218 0.915 20 30 ACEDRN N#Cc1c[nH]c(C#N)c1 32137472 169115904 /nfs/dbraw/zinc/11/59/04/169115904.db2.gz RYQGPAMUUQAEEM-UHFFFAOYSA-N 0 0 117.111 0.758 20 30 ACEDRN N#Cc1c[nH]c2ncnc(N)c12 3617664 169115916 /nfs/dbraw/zinc/11/59/16/169115916.db2.gz GFIPINBJCGELKW-UHFFFAOYSA-N 0 0 159.152 0.412 20 30 ACEDRN N#Cc1cc(=O)n(CCC2CC2)cn1 335363569 169115966 /nfs/dbraw/zinc/11/59/66/169115966.db2.gz VSRNVDIGPMITNB-UHFFFAOYSA-N 0 0 189.218 0.915 20 30 ACEDRN N#Cc1cc(C(=O)NCC(F)F)c[nH]1 335960439 169116041 /nfs/dbraw/zinc/11/60/41/169116041.db2.gz XPSZXVBJMFSUJK-UHFFFAOYSA-N 0 0 199.160 0.881 20 30 ACEDRN N#Cc1cc(F)c(C(N)=O)c(F)c1 307745542 169116316 /nfs/dbraw/zinc/11/63/16/169116316.db2.gz SELSSDHYAVRSCT-UHFFFAOYSA-N 0 0 182.129 0.935 20 30 ACEDRN N#Cc1cc(N)ccc1CO 238589316 169116466 /nfs/dbraw/zinc/11/64/66/169116466.db2.gz IDPCKLSNGLBYPZ-UHFFFAOYSA-N 0 0 148.165 0.633 20 30 ACEDRN N#Cc1cc(N)c(O)c(F)c1 39125674 169116556 /nfs/dbraw/zinc/11/65/56/169116556.db2.gz RXVACTOCNAZADE-UHFFFAOYSA-N 0 0 152.128 0.985 20 30 ACEDRN N#Cc1cc(F)cc(OCC(N)=O)c1 306265636 169116969 /nfs/dbraw/zinc/11/69/69/169116969.db2.gz GHNMXIATSQCIBC-UHFFFAOYSA-N 0 0 194.165 0.561 20 30 ACEDRN N#Cc1cc(F)cc(N)c1N 39118225 169117123 /nfs/dbraw/zinc/11/71/23/169117123.db2.gz BAVZBSUEWGHYGJ-UHFFFAOYSA-N 0 0 151.144 0.862 20 30 ACEDRN N#Cc1cc(N)cnc1N 37759030 169117235 /nfs/dbraw/zinc/11/72/35/169117235.db2.gz GKMXOWBTHCYDGI-UHFFFAOYSA-N 0 0 134.142 0.118 20 30 in-vitro ACEDRN N#Cc1cc(CO)cc(CO)c1 14985596 169117236 /nfs/dbraw/zinc/11/72/36/169117236.db2.gz WOMKDGDCCWYUDN-UHFFFAOYSA-N 0 0 163.176 0.543 20 30 in-vitro ACEDRN N#Cc1cc(Cl)cc(C(N)=O)n1 98179521 169117260 /nfs/dbraw/zinc/11/72/60/169117260.db2.gz VSFQGJPSTTVWGI-UHFFFAOYSA-N 0 0 181.582 0.706 20 30 ACEDRN N#Cc1cc(N)sn1 82411471 169117818 /nfs/dbraw/zinc/11/78/18/169117818.db2.gz NDUYEXNOSKJZOA-UHFFFAOYSA-N 0 0 125.156 0.597 20 30 ACEDRN N#Cc1cc([N+](=O)[O-])c[nH]1 39194111 169117940 /nfs/dbraw/zinc/11/79/40/169117940.db2.gz MREAXPUBJGTJCP-UHFFFAOYSA-N 0 0 137.098 0.795 20 30 ACEDRN N#Cc1cc(NCCCO)ccn1 61811628 169117985 /nfs/dbraw/zinc/11/79/85/169117985.db2.gz BHJAPQMKNGRAGX-UHFFFAOYSA-N 0 0 177.207 0.748 20 30 ACEDRN N#Cc1cc(NC(=O)CO)ccc1F 334184657 169118088 /nfs/dbraw/zinc/11/80/88/169118088.db2.gz FEVYHIHRYFQLNG-UHFFFAOYSA-N 0 0 194.165 0.628 20 30 ACEDRN N#Cc1cc2[nH]ccn2n1 82823279 169118201 /nfs/dbraw/zinc/11/82/01/169118201.db2.gz RJVIJWNRQWZXRX-UHFFFAOYSA-N 0 0 132.126 0.534 20 30 ACEDRN N#Cc1cc([N+](=O)[O-])ccc1CO 261507836 169118360 /nfs/dbraw/zinc/11/83/60/169118360.db2.gz MTNPEINDRHSRGM-UHFFFAOYSA-N 0 0 178.147 0.959 20 30 ACEDRN N#Cc1cc2n(n1)CCC2 18482650 169118521 /nfs/dbraw/zinc/11/85/21/169118521.db2.gz OTZAFKVZBIZILU-UHFFFAOYSA-N 0 0 133.154 0.701 20 30 ACEDRN N#Cc1cc(NCCO)ccn1 61811627 169118819 /nfs/dbraw/zinc/11/88/19/169118819.db2.gz CHQXNUKUXORLPS-UHFFFAOYSA-N 0 0 163.180 0.357 20 30 ACEDRN N#Cc1cc2c(nc1N)CC[NH2+]C2 82399374 169119007 /nfs/dbraw/zinc/11/90/07/169119007.db2.gz LSNQJRWJWMLSNS-UHFFFAOYSA-N 0 0 174.207 0.181 20 30 ACEDRN N#Cc1ccc(C=O)[nH]1 75519911 169119497 /nfs/dbraw/zinc/11/94/97/169119497.db2.gz XYZSMVVLDYNTHK-UHFFFAOYSA-N 0 0 120.111 0.699 20 30 ACEDRN N#Cc1ccc(C(=O)NCCO)cc1 35100920 169119863 /nfs/dbraw/zinc/11/98/63/169119863.db2.gz IDVQZNDICZMANR-UHFFFAOYSA-N 0 0 190.202 0.280 20 30 ACEDRN N#Cc1ccc(C(=O)NCCO)s1 306716952 169119912 /nfs/dbraw/zinc/11/99/12/169119912.db2.gz UNOFKBWIMDGHAQ-UHFFFAOYSA-N 0 0 196.231 0.342 20 30 ACEDRN N#Cc1ccc(C(N)=O)cc1O 95713962 169119941 /nfs/dbraw/zinc/11/99/41/169119941.db2.gz OKCONSSGWSGZSC-UHFFFAOYSA-N 0 0 162.148 0.363 20 30 ACEDRN N#Cc1ccc(C(=O)NCCF)[nH]1 307667829 169120196 /nfs/dbraw/zinc/12/01/96/169120196.db2.gz PHXCDBOYSUKRNS-UHFFFAOYSA-N 0 0 181.170 0.586 20 30 ACEDRN N#Cc1ccc(C(=O)NC2CC2)[nH]1 306692102 169120295 /nfs/dbraw/zinc/12/02/95/169120295.db2.gz OZQZDQUOCGWMAB-UHFFFAOYSA-N 0 0 175.191 0.779 20 30 ACEDRN N#Cc1ccc(C(=O)N2CC(F)C2)[nH]1 334579736 169120297 /nfs/dbraw/zinc/12/02/97/169120297.db2.gz WQQHEJCJGICZRE-UHFFFAOYSA-N 0 0 193.181 0.680 20 30 ACEDRN N#Cc1ccc(C(=O)NCC(F)F)[nH]1 334242495 169120391 /nfs/dbraw/zinc/12/03/91/169120391.db2.gz XOYKPGAFXNVOCP-UHFFFAOYSA-N 0 0 199.160 0.881 20 30 ACEDRN N#Cc1ccc(C2OCCO2)cn1 90567499 169120576 /nfs/dbraw/zinc/12/05/76/169120576.db2.gz SGUMGUMHXGRKPX-UHFFFAOYSA-N 0 0 176.175 0.999 20 30 ACEDRN N#Cc1ccc(CO)[nH]1 299889647 169121144 /nfs/dbraw/zinc/12/11/44/169121144.db2.gz MKQPYWBSNNIQRS-UHFFFAOYSA-N 0 0 122.127 0.379 20 30 ACEDRN N#Cc1ccc(CNC(=O)CO)cc1 335909847 169121159 /nfs/dbraw/zinc/12/11/59/169121159.db2.gz ZRRCYCFVQJPPHZ-UHFFFAOYSA-N 0 0 190.202 0.167 20 30 ACEDRN N#Cc1ccc(CN2CC[C@@H](O)C2)o1 128081332 169121395 /nfs/dbraw/zinc/12/13/95/169121395.db2.gz PBSKDHLZFZKZRU-MRVPVSSYSA-N 0 0 192.218 0.718 20 30 ACEDRN N#Cc1ccc(CO)cc1O 39061847 169121480 /nfs/dbraw/zinc/12/14/80/169121480.db2.gz NOSKJKQQRBAAOX-UHFFFAOYSA-N 0 0 149.149 0.756 20 30 ACEDRN N#Cc1ccc(NC(N)=O)nc1 51953403 169121542 /nfs/dbraw/zinc/12/15/42/169121542.db2.gz KVTQTBOQOVTFMS-UHFFFAOYSA-N 0 0 162.152 0.444 20 30 ACEDRN N#Cc1ccc(CO)o1 33610063 169121619 /nfs/dbraw/zinc/12/16/19/169121619.db2.gz XAOLIZQQNMUXQB-UHFFFAOYSA-N 0 0 123.111 0.644 20 30 ACEDRN N#Cc1ccc(CN2CCOCC2)o1 335698104 169121747 /nfs/dbraw/zinc/12/17/47/169121747.db2.gz DUBVCPYTYLFEHU-UHFFFAOYSA-N 0 0 192.218 0.983 20 30 ACEDRN N#Cc1ccc(NCC(N)=O)cc1 20053175 169121813 /nfs/dbraw/zinc/12/18/13/169121813.db2.gz RHMDZPZAZXLJHZ-UHFFFAOYSA-N 0 0 175.191 0.455 20 30 ACEDRN N#Cc1ccc(NCCCO)nc1 21026156 169121947 /nfs/dbraw/zinc/12/19/47/169121947.db2.gz WXZDBPPGCVIAAC-UHFFFAOYSA-N 0 0 177.207 0.748 20 30 ACEDRN N#Cc1ccc(N)c(CO)c1 78724538 169121984 /nfs/dbraw/zinc/12/19/84/169121984.db2.gz DTTRUEXMMZRJEQ-UHFFFAOYSA-N 0 0 148.165 0.633 20 30 ACEDRN N#Cc1ccc(N2CCCC2)nn1 33419751 169122082 /nfs/dbraw/zinc/12/20/82/169122082.db2.gz ZLVDGSSRTILZDT-UHFFFAOYSA-N 0 0 174.207 0.948 20 30 ACEDRN N#Cc1ccc(F)c(CNC(N)=O)c1 334747322 169122099 /nfs/dbraw/zinc/12/20/99/169122099.db2.gz PIAYTRDNWGTFJG-UHFFFAOYSA-N 0 0 193.181 0.866 20 30 ACEDRN N#Cc1ccc(NC(=O)CO)cc1 36949558 169122190 /nfs/dbraw/zinc/12/21/90/169122190.db2.gz HTNOBQPXSKJILF-UHFFFAOYSA-N 0 0 176.175 0.489 20 30 ACEDRN N#Cc1ccc(NC[C@@H](O)CO)cc1 34371046 169122678 /nfs/dbraw/zinc/12/26/78/169122678.db2.gz NUHNAVVAGYEYEA-SNVBAGLBSA-N 0 0 192.218 0.323 20 30 ACEDRN N#Cc1ccc(O)cc1N 39234032 169122714 /nfs/dbraw/zinc/12/27/14/169122714.db2.gz AUTIKIFHJHJLED-UHFFFAOYSA-N 0 0 134.138 0.846 20 30 ACEDRN N#Cc1ccc(NCCO)nc1 20546795 169122843 /nfs/dbraw/zinc/12/28/43/169122843.db2.gz VQRJQSNFXQCXLE-UHFFFAOYSA-N 0 0 163.180 0.357 20 30 ACEDRN N#Cc1ccc(NC[C@H](O)CO)cc1 34371044 169122922 /nfs/dbraw/zinc/12/29/22/169122922.db2.gz NUHNAVVAGYEYEA-JTQLQIEISA-N 0 0 192.218 0.323 20 30 ACEDRN N#Cc1ccc2c(c1)C(=O)C(=O)N2 22175238 169123410 /nfs/dbraw/zinc/12/34/10/169123410.db2.gz FTNCNIBQOCAFOV-UHFFFAOYSA-N 0 0 172.143 0.693 20 30 ACEDRN N#Cc1cccc(C(=O)NO)c1 19438744 169123686 /nfs/dbraw/zinc/12/36/86/169123686.db2.gz IMHVMJQNYMABCV-UHFFFAOYSA-N 0 0 162.148 0.677 20 30 ACEDRN N#Cc1cccc(NCCO)c1 20051540 169123702 /nfs/dbraw/zinc/12/37/02/169123702.db2.gz DPLOWGRJCDLWKV-UHFFFAOYSA-N 0 0 162.192 0.962 20 30 ACEDRN N#Cc1cccc(CNC(=O)CO)c1 336507670 169123750 /nfs/dbraw/zinc/12/37/50/169123750.db2.gz NWOQEEUSIXBSRM-UHFFFAOYSA-N 0 0 190.202 0.167 20 30 ACEDRN N#Cc1cccc(NCC(N)=O)c1 20051419 169123897 /nfs/dbraw/zinc/12/38/97/169123897.db2.gz QZUYCAQPRNGAJR-UHFFFAOYSA-N 0 0 175.191 0.455 20 30 ACEDRN N#Cc1cccc(C(=O)NCCO)c1 35101012 169124509 /nfs/dbraw/zinc/12/45/09/169124509.db2.gz NQEJBYYAZAFAAY-UHFFFAOYSA-N 0 0 190.202 0.280 20 30 ACEDRN N#Cc1cccc(NC(=O)CO)c1 36949552 169124887 /nfs/dbraw/zinc/12/48/87/169124887.db2.gz PEDQPVFOYMTIFR-UHFFFAOYSA-N 0 0 176.175 0.489 20 30 ACEDRN N#Cc1cccc(CCNC(N)=O)c1 335669477 169124940 /nfs/dbraw/zinc/12/49/40/169124940.db2.gz OYTDMSFODFULFX-UHFFFAOYSA-N 0 0 189.218 0.769 20 30 ACEDRN N#Cc1cccc2ncnn12 82750268 169125419 /nfs/dbraw/zinc/12/54/19/169125419.db2.gz PKGAYCBDKDBLDR-UHFFFAOYSA-N 0 0 144.137 0.601 20 30 ACEDRN N#Cc1cccc2c(=O)[nH]c(=O)[nH]c12 32915166 169125497 /nfs/dbraw/zinc/12/54/97/169125497.db2.gz UKJMAOKCTWBIBZ-UHFFFAOYSA-N 0 0 187.158 0.500 20 30 ACEDRN N#Cc1cccc2nc(N)nn12 82729103 169125504 /nfs/dbraw/zinc/12/55/04/169125504.db2.gz DOXKFQKUFBSBQO-UHFFFAOYSA-N 0 0 159.152 0.183 20 30 ACEDRN N#Cc1cccc2c1CCN2CCO 335435919 169125638 /nfs/dbraw/zinc/12/56/38/169125638.db2.gz LKKKWOSPPAIIJD-UHFFFAOYSA-N 0 0 188.230 0.913 20 30 ACEDRN N#Cc1cccc2[nH]c(=O)[nH]c12 83269297 169125994 /nfs/dbraw/zinc/12/59/94/169125994.db2.gz VULXWIDTQPOZBB-UHFFFAOYSA-N 0 0 159.148 0.728 20 30 ACEDRN N#Cc1cccc2[nH]c(=O)[nH]c(=O)c12 95830218 169126118 /nfs/dbraw/zinc/12/61/18/169126118.db2.gz YHMAIKNJQDUGFC-UHFFFAOYSA-N 0 0 187.158 0.913 20 30 ACEDRN N#Cc1cccc2c1C(=O)C(=O)N2 238630236 169126206 /nfs/dbraw/zinc/12/62/06/169126206.db2.gz RYBNKDIANDKTIX-UHFFFAOYSA-N 0 0 172.143 0.693 20 30 ACEDRN N#Cc1ccncc1C(=O)NCCF 335131636 169126348 /nfs/dbraw/zinc/12/63/48/169126348.db2.gz FSQGJKZANRZNKB-UHFFFAOYSA-N 0 0 193.181 0.653 20 30 ACEDRN N#Cc1ccnc(NCCCO)c1 19990247 169126410 /nfs/dbraw/zinc/12/64/10/169126410.db2.gz QANFHGQGAVNQAQ-UHFFFAOYSA-N 0 0 177.207 0.748 20 30 ACEDRN N#Cc1ccncc1C(N)=O 204981841 169126805 /nfs/dbraw/zinc/12/68/05/169126805.db2.gz MIEZARLQYYEJHI-UHFFFAOYSA-N 0 0 147.137 0.052 20 30 ACEDRN N#Cc1cccnc1N1CC[C@H](O)C1 61707552 169127087 /nfs/dbraw/zinc/12/70/87/169127087.db2.gz IHONUJXKKAGAIE-VIFPVBQESA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1ccnc(NCCO)c1 19988376 169127166 /nfs/dbraw/zinc/12/71/66/169127166.db2.gz IIUGFZILXJFBEZ-UHFFFAOYSA-N 0 0 163.180 0.357 20 30 ACEDRN N#Cc1ccn2nc[nH]c(=O)c12 66347421 169127234 /nfs/dbraw/zinc/12/72/34/169127234.db2.gz AMVGSQZTNKHWDI-UHFFFAOYSA-N 0 0 160.136 0.307 20 30 ACEDRN N#Cc1ccn(CCCO)c1 306499723 169127376 /nfs/dbraw/zinc/12/73/76/169127376.db2.gz WRQQALQNGZMWMQ-UHFFFAOYSA-N 0 0 150.181 0.742 20 30 ACEDRN N#Cc1ccncc1CO 35570014 169127406 /nfs/dbraw/zinc/12/74/06/169127406.db2.gz HEUDRYLGFDXERG-UHFFFAOYSA-N 0 0 134.138 0.446 20 30 ACEDRN N#Cc1cccn2nc(N)nc12 82729095 169127420 /nfs/dbraw/zinc/12/74/20/169127420.db2.gz HSYMFGCYPAVTCD-UHFFFAOYSA-N 0 0 159.152 0.183 20 30 ACEDRN N#Cc1ccncc1[N+](=O)[O-] 34573326 169127435 /nfs/dbraw/zinc/12/74/35/169127435.db2.gz WQSGWOANQDEUHL-UHFFFAOYSA-N 0 0 149.109 0.861 20 30 ACEDRN N#Cc1cccnc1N1CC[C@@H](O)C1 61707553 169127462 /nfs/dbraw/zinc/12/74/62/169127462.db2.gz IHONUJXKKAGAIE-SECBINFHSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1ccn(CC(=O)NC2CC2)c1 336511490 169127493 /nfs/dbraw/zinc/12/74/93/169127493.db2.gz IYLVTSWCBJIMPT-UHFFFAOYSA-N 0 0 189.218 0.638 20 30 ACEDRN N#Cc1cnc2c(=O)[nH]cnc2c1 238711826 169128231 /nfs/dbraw/zinc/12/82/31/169128231.db2.gz HHFQJMAEEXSOTF-UHFFFAOYSA-N 0 0 172.147 0.602 20 30 ACEDRN N#Cc1ccsc1NC(=O)CO 36761575 169128233 /nfs/dbraw/zinc/12/82/33/169128233.db2.gz RELOYWUFRBPXHJ-UHFFFAOYSA-N 0 0 182.204 0.551 20 30 ACEDRN N#Cc1cnc2c(c1)OCCN2 35635911 169128620 /nfs/dbraw/zinc/12/86/20/169128620.db2.gz YURHKHQTVHXOKY-UHFFFAOYSA-N 0 0 161.164 0.758 20 30 ACEDRN N#Cc1cn2ccncc2n1 26253805 169128888 /nfs/dbraw/zinc/12/88/88/169128888.db2.gz CHQYVYHLRLXGTA-UHFFFAOYSA-N 0 0 144.137 0.601 20 30 ACEDRN N#Cc1ccsc1C(N)=O 80541452 169128896 /nfs/dbraw/zinc/12/88/96/169128896.db2.gz XUQZXOSDHOVKHP-UHFFFAOYSA-N 0 0 152.178 0.719 20 30 ACEDRN N#Cc1cn([C@@H]2CCOC2)nc1N 261508863 169128921 /nfs/dbraw/zinc/12/89/21/169128921.db2.gz XTZUJTXHZSGZSR-SSDOTTSWSA-N 0 0 178.195 0.298 20 30 ACEDRN N#Cc1cnc2c(=O)[nH]ccc2c1 238619358 169129009 /nfs/dbraw/zinc/12/90/09/169129009.db2.gz RHEVUZNPQZABFI-UHFFFAOYSA-N 0 0 171.159 0.795 20 30 ACEDRN N#Cc1cn([C@H]2CCOC2)nc1N 261508864 169129232 /nfs/dbraw/zinc/12/92/32/169129232.db2.gz XTZUJTXHZSGZSR-ZETCQYMHSA-N 0 0 178.195 0.298 20 30 ACEDRN N#Cc1cnc(N)c(C=O)c1 39051420 169129286 /nfs/dbraw/zinc/12/92/86/169129286.db2.gz FSFQJWOFPHOOKD-UHFFFAOYSA-N 0 0 147.137 0.348 20 30 in-vitro ACEDRN N#Cc1cncc(-n2ccnc2)n1 13000292 169129374 /nfs/dbraw/zinc/12/93/74/169129374.db2.gz IPOYWONVLYGWDT-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN N#Cc1cnccc1CO 39051273 169129908 /nfs/dbraw/zinc/12/99/08/169129908.db2.gz HXEFYCZWBJQTHL-UHFFFAOYSA-N 0 0 134.138 0.446 20 30 ACEDRN N#Cc1cncn(CCC2CC2)c1=O 336009359 169130105 /nfs/dbraw/zinc/13/01/05/169130105.db2.gz LEVKGPDBWQGIHW-UHFFFAOYSA-N 0 0 189.218 0.915 20 30 ACEDRN N#Cc1cncn(CC2CCC2)c1=O 336008846 169130156 /nfs/dbraw/zinc/13/01/56/169130156.db2.gz SITHKORJUFYLOY-UHFFFAOYSA-N 0 0 189.218 0.915 20 30 ACEDRN N#Cc1csc(C(=O)NCCO)c1 306414378 169130176 /nfs/dbraw/zinc/13/01/76/169130176.db2.gz OCJFZINMKPOKRX-UHFFFAOYSA-N 0 0 196.231 0.342 20 30 ACEDRN N#Cc1cncc(N2CCCC2)n1 2392088 169130421 /nfs/dbraw/zinc/13/04/21/169130421.db2.gz FXIYUOJLJWGIQB-UHFFFAOYSA-N 0 0 174.207 0.948 20 30 ACEDRN N#Cc1cnn(-c2ncccn2)c1F 71257401 169130640 /nfs/dbraw/zinc/13/06/40/169130640.db2.gz KVDTTXDLEDLGDS-UHFFFAOYSA-N 0 0 189.153 0.673 20 30 ACEDRN N#Cc1cnn2ccn(CCCO)c12 336382912 169130808 /nfs/dbraw/zinc/13/08/08/169130808.db2.gz CFBPGNFDNSYYIB-UHFFFAOYSA-N 0 0 190.206 0.390 20 30 ACEDRN N#Cc1nc(CO)cnc1Cl 98181027 169131043 /nfs/dbraw/zinc/13/10/43/169131043.db2.gz WJOCUOANJCXAGH-UHFFFAOYSA-N 0 0 169.571 0.494 20 30 ACEDRN N#Cc1nc(Cl)cc(N)c1N 88611567 169131059 /nfs/dbraw/zinc/13/10/59/169131059.db2.gz SGEKXJLVCMTVFD-UHFFFAOYSA-N 0 0 168.587 0.771 20 30 ACEDRN N#Cc1ncn(Cc2cccc(N)c2)n1 61841634 169131181 /nfs/dbraw/zinc/13/11/81/169131181.db2.gz ZYGOMZSJNSAZIY-UHFFFAOYSA-N 0 0 199.217 0.780 20 30 ACEDRN N#Cc1nn(CCO)c2ccccc12 335368839 169131183 /nfs/dbraw/zinc/13/11/83/169131183.db2.gz FCACYASGQKJMSL-UHFFFAOYSA-N 0 0 187.202 0.900 20 30 ACEDRN N#Cc1nccnc1SCCO 3138469 169131509 /nfs/dbraw/zinc/13/15/09/169131509.db2.gz LEYAHQLTIFIKTR-UHFFFAOYSA-N 0 0 181.220 0.433 20 30 ACEDRN N#Cc1ncnc2c1CCN2 260369255 169131568 /nfs/dbraw/zinc/13/15/68/169131568.db2.gz ZLSRHBBFMLZROU-UHFFFAOYSA-N 0 0 146.153 0.316 20 30 ACEDRN N#Cc1ncn(CC2CC2)n1 61842850 169131688 /nfs/dbraw/zinc/13/16/88/169131688.db2.gz GCTJYJFYCBBZQW-UHFFFAOYSA-N 0 0 148.169 0.560 20 30 ACEDRN N/C(C[C@H]1CCCCC(=O)N1)=N/O 68575429 169132626 /nfs/dbraw/zinc/13/26/26/169132626.db2.gz BOJCKAKZNMTWCA-ZCFIWIBFSA-N 0 0 185.227 0.182 20 30 ACEDRN N/C(COCC1CC1)=N\O 19870928 169132663 /nfs/dbraw/zinc/13/26/63/169132663.db2.gz STMSMZJRUZPPAL-UHFFFAOYSA-N 0 0 144.174 0.159 20 30 ACEDRN N/C(CN1CCc2ccccc21)=N\O 19488489 169132950 /nfs/dbraw/zinc/13/29/50/169132950.db2.gz YIDJTXKMHKSHPU-UHFFFAOYSA-N 0 0 191.234 0.796 20 30 in-vitro ACEDRN N/C(C[C@@H]1CCCCO1)=N\O 36231020 169133192 /nfs/dbraw/zinc/13/31/92/169133192.db2.gz VCVXICDOADALAR-LURJTMIESA-N 0 0 158.201 0.692 20 30 ACEDRN N/C(C[C@@H]1CCCCC(=O)N1)=N/O 68575425 169133361 /nfs/dbraw/zinc/13/33/61/169133361.db2.gz BOJCKAKZNMTWCA-LURJTMIESA-N 0 0 185.227 0.182 20 30 ACEDRN N/C(C[C@H]1CCCCO1)=N\O 36231021 169133633 /nfs/dbraw/zinc/13/36/33/169133633.db2.gz VCVXICDOADALAR-ZCFIWIBFSA-N 0 0 158.201 0.692 20 30 ACEDRN NC(=O)Nc1ccc(/C(N)=N\O)cc1 20285733 169159169 /nfs/dbraw/zinc/15/91/69/169159169.db2.gz LIXNCCCXFDABSG-UHFFFAOYSA-N 0 0 194.194 0.272 20 30 ACEDRN Nc1ccc(C#CCO)cc1 88189478 169289873 /nfs/dbraw/zinc/28/98/73/169289873.db2.gz XANNFDGZXZOZCG-UHFFFAOYSA-N 0 0 147.177 0.613 20 30 ACEDRN Nc1cccc(C#CCO)c1 91364386 169295862 /nfs/dbraw/zinc/29/58/62/169295862.db2.gz KBFONWHAVARRGJ-UHFFFAOYSA-N 0 0 147.177 0.613 20 30 ACEDRN Nc1ccccc1C#CCO 39049677 169298588 /nfs/dbraw/zinc/29/85/88/169298588.db2.gz TZCKRVVSNALEHZ-UHFFFAOYSA-N 0 0 147.177 0.613 20 30 ACEDRN O/N=C/c1ccc(O)cn1 39051406 169314188 /nfs/dbraw/zinc/31/41/88/169314188.db2.gz DRAVSXXCLYDZJG-FPYGCLRLSA-N 0 0 138.126 0.595 20 30 ACEDRN O/N=C/[C@H]1CCCO1 39270470 169314455 /nfs/dbraw/zinc/31/44/55/169314455.db2.gz XONNUSQKKOZKSJ-YWSOBTQUSA-N 0 0 115.132 0.625 20 30 ACEDRN O=C(C#Cc1ccccc1)NCCO 35608837 169315925 /nfs/dbraw/zinc/31/59/25/169315925.db2.gz IWFLUHVALIQDBK-UHFFFAOYSA-N 0 0 189.214 0.147 20 30 ACEDRN O=C(Cc1ccccc1O)NO 34242114 169322759 /nfs/dbraw/zinc/32/27/59/169322759.db2.gz VCXVATZDVOGTFQ-UHFFFAOYSA-N 0 0 167.164 0.440 20 30 ACEDRN O=C(Cc1ccccc1F)NO 19440628 169323058 /nfs/dbraw/zinc/32/30/58/169323058.db2.gz RNQVUEHRPVFGOK-UHFFFAOYSA-N 0 0 169.155 0.874 20 30 ACEDRN O=C(Cc1cccnc1)NO 39317961 169323209 /nfs/dbraw/zinc/32/32/09/169323209.db2.gz ZHAALIFPFRIDSQ-UHFFFAOYSA-N 0 0 152.153 0.130 20 30 ACEDRN O=C(N1C[C@@H]2O[C@@H]2C1)C(F)(F)F 34596731 169326078 /nfs/dbraw/zinc/32/60/78/169326078.db2.gz RGGRKBLCFSQUSE-ZXZARUISSA-N 0 0 181.113 0.158 20 30 ACEDRN O=C(NO)[C@@H]1COc2ccccc2O1 19429169 169329800 /nfs/dbraw/zinc/32/98/00/169329800.db2.gz OUNNOOVTSBBXJX-QMMMGPOBSA-N 0 0 195.174 0.332 20 30 ACEDRN O=C(NO)[C@@H]1OCCc2ccccc21 37927078 169329932 /nfs/dbraw/zinc/32/99/32/169329932.db2.gz DXEFUILLEFGHSW-SECBINFHSA-N 0 0 193.202 0.806 20 30 ACEDRN O=C(NO)C1=CCCCC1 39063959 169330309 /nfs/dbraw/zinc/33/03/09/169330309.db2.gz NMUKJRPCVOESRU-UHFFFAOYSA-N 0 0 141.170 0.992 20 30 ACEDRN O=C(NO)[C@@H]1Cc2ccccc2O1 19484191 169330358 /nfs/dbraw/zinc/33/03/58/169330358.db2.gz ONTADBLYOYLXBZ-QMMMGPOBSA-N 0 0 179.175 0.496 20 30 ACEDRN O=C(NO)c1cc(Cl)ccn1 73733806 169330752 /nfs/dbraw/zinc/33/07/52/169330752.db2.gz SDCNKFSLODTLPJ-UHFFFAOYSA-N 0 0 172.571 0.854 20 30 ACEDRN O=C(NO)c1cc(F)ccc1O 39214590 169330810 /nfs/dbraw/zinc/33/08/10/169330810.db2.gz TVJJJQSAIDKSSM-UHFFFAOYSA-N 0 0 171.127 0.650 20 30 ACEDRN O=C(NO)c1ccc2c(c1)OCCO2 20303940 169330831 /nfs/dbraw/zinc/33/08/31/169330831.db2.gz MHCCEOREDOTYGA-UHFFFAOYSA-N 0 0 195.174 0.577 20 30 ACEDRN O=C(NO)c1cccnc1Cl 6214019 169330909 /nfs/dbraw/zinc/33/09/09/169330909.db2.gz ZUIBRYPBOHYOMT-UHFFFAOYSA-N 0 0 172.571 0.854 20 30 ACEDRN O=C(NO)c1ccccn1 4775667 169331254 /nfs/dbraw/zinc/33/12/54/169331254.db2.gz AWJLBFXUZYCIIH-UHFFFAOYSA-N 0 0 138.126 0.201 20 30 ACEDRN O=C(NO)c1cccc2c1OCCO2 36330578 169331326 /nfs/dbraw/zinc/33/13/26/169331326.db2.gz HOGNLCMQKRVKBG-UHFFFAOYSA-N 0 0 195.174 0.577 20 30 ACEDRN O=C(NO)c1ccc2c(c1)OCO2 19512722 169331419 /nfs/dbraw/zinc/33/14/19/169331419.db2.gz TUYGZHSBHMWCEK-UHFFFAOYSA-N 0 0 181.147 0.534 20 30 ACEDRN O=C(NO)c1ccccc1[N+](=O)[O-] 19474698 169331616 /nfs/dbraw/zinc/33/16/16/169331616.db2.gz LGEVIFOJNNPCNI-UHFFFAOYSA-N 0 0 182.135 0.714 20 30 ACEDRN O=C(NO)[C@H]1Cc2ccccc2O1 19484193 169331679 /nfs/dbraw/zinc/33/16/79/169331679.db2.gz ONTADBLYOYLXBZ-MRVPVSSYSA-N 0 0 179.175 0.496 20 30 ACEDRN O=C(NO)[C@H]1COc2ccccc2O1 19429171 169331739 /nfs/dbraw/zinc/33/17/39/169331739.db2.gz OUNNOOVTSBBXJX-MRVPVSSYSA-N 0 0 195.174 0.332 20 30 ACEDRN O=C(NO)[C@H]1OCCc2ccccc21 37927077 169331809 /nfs/dbraw/zinc/33/18/09/169331809.db2.gz DXEFUILLEFGHSW-VIFPVBQESA-N 0 0 193.202 0.806 20 30 ACEDRN O=C1C=CN2CCC[C@@H]2C1 18507815 169367539 /nfs/dbraw/zinc/36/75/39/169367539.db2.gz WHFCAIFZHMUWRZ-SSDOTTSWSA-N 0 0 137.182 0.937 20 30 ACEDRN O=C1C=COC1 31517990 169367751 /nfs/dbraw/zinc/36/77/51/169367751.db2.gz LYINKTVZUSKQEQ-UHFFFAOYSA-N 0 0 84.074 0.099 20 30 ACEDRN O=C1C=CN2CCC[C@H]2C1 18507813 169367780 /nfs/dbraw/zinc/36/77/80/169367780.db2.gz WHFCAIFZHMUWRZ-ZETCQYMHSA-N 0 0 137.182 0.937 20 30 ACEDRN O=C1CCC(=O)N1CCS 87091057 169369972 /nfs/dbraw/zinc/36/99/72/169369972.db2.gz XCGKVQHEVRAQLN-UHFFFAOYSA-N 0 0 159.210 0.065 20 30 ACEDRN O=C1CN=C2NC=CC=C12 25924018 169377207 /nfs/dbraw/zinc/37/72/07/169377207.db2.gz DNPWSSNLXNJAGN-UHFFFAOYSA-N 0 0 134.138 0.011 20 30 ACEDRN O=C1OCC[C@H]1S 5134261 169391168 /nfs/dbraw/zinc/39/11/68/169391168.db2.gz SUWCVSZZLFOSJL-GSVOUGTGSA-N 0 0 118.157 0.232 20 30 in-vitro ACEDRN O=C1OCC[C@@H]1S 5134264 169391453 /nfs/dbraw/zinc/39/14/53/169391453.db2.gz SUWCVSZZLFOSJL-VKHMYHEASA-N 0 0 118.157 0.232 20 30 in-vitro ACEDRN O=CC1(F)CCOCC1 85224832 169396028 /nfs/dbraw/zinc/39/60/28/169396028.db2.gz DNDPCYUIRAWFRI-UHFFFAOYSA-N 0 0 132.134 0.704 20 30 ACEDRN O=CCCc1ccncn1 95756844 169396624 /nfs/dbraw/zinc/39/66/24/169396624.db2.gz YMSLTYYDXHBGGF-UHFFFAOYSA-N 0 0 136.154 0.608 20 30 ACEDRN O=CCCCc1ncccn1 39052303 169396812 /nfs/dbraw/zinc/39/68/12/169396812.db2.gz SSTUITSVIFKUBE-UHFFFAOYSA-N 0 0 150.181 0.998 20 30 ACEDRN O=CCO[C@H]1CCCCO1 38220228 169397334 /nfs/dbraw/zinc/39/73/34/169397334.db2.gz PILOIBFMHGPQOL-ZETCQYMHSA-N 0 0 144.170 0.729 20 30 ACEDRN O=CCn1c(=O)ccc2ccncc21 98178457 169397385 /nfs/dbraw/zinc/39/73/85/169397385.db2.gz DZIUIHOIGRTRHG-UHFFFAOYSA-N 0 0 188.186 0.595 20 30 ACEDRN O=CCc1cncnc1 60710460 169397413 /nfs/dbraw/zinc/39/74/13/169397413.db2.gz CTWRRKVKYFVIDX-UHFFFAOYSA-N 0 0 122.127 0.218 20 30 ACEDRN O=CCc1nc2cccnc2[nH]1 75772316 169397772 /nfs/dbraw/zinc/39/77/72/169397772.db2.gz BQOUFFNKWLKKGC-UHFFFAOYSA-N 0 0 161.164 0.699 20 30 ACEDRN O=CCO[C@@H]1CCCCO1 38220227 169397861 /nfs/dbraw/zinc/39/78/61/169397861.db2.gz PILOIBFMHGPQOL-SSDOTTSWSA-N 0 0 144.170 0.729 20 30 ACEDRN OCCC#CCN1CCSCC1 91692316 169423942 /nfs/dbraw/zinc/42/39/42/169423942.db2.gz QSRODUCJJKQGOF-UHFFFAOYSA-N 0 0 185.292 0.421 20 30 ACEDRN OCCC#CBr 38338370 169423987 /nfs/dbraw/zinc/42/39/87/169423987.db2.gz ZUKWNSZNXJADAY-UHFFFAOYSA-N 0 0 148.987 0.725 20 30 in-vitro ACEDRN COc1cc(/C(N)=N\O)ccc1F 138119060 343988144 /nfs/dbraw/zinc/98/81/44/343988144.db2.gz FPFZPCMLIBUHOB-UHFFFAOYSA-N 0 0 184.170 0.929 20 30 ACEDRN C=CCNC(=O)c1nn(C)cc1Cl 138554441 343989337 /nfs/dbraw/zinc/98/93/37/343989337.db2.gz XBGKHHVOCLNMFS-UHFFFAOYSA-N 0 0 199.641 0.989 20 30 ACEDRN CCCC(=O)N1CC(C#N)C1 144053043 344023862 /nfs/dbraw/zinc/02/38/62/344023862.db2.gz DMWYXUPGVWJJPZ-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN N#CCNC(=O)CCc1nccs1 145862608 344036795 /nfs/dbraw/zinc/03/67/95/344036795.db2.gz LXDZWIWWRUWEIJ-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN N#CCC(=O)NCc1cnccn1 1743329 171002407 /nfs/dbraw/zinc/00/24/07/171002407.db2.gz QIMPCBCUFRAPCC-UHFFFAOYSA-N 0 0 176.179 0.006 20 30 ACEDRN CC[C@@H](C)C(=O)NCC#N 5593208 171017653 /nfs/dbraw/zinc/01/76/53/171017653.db2.gz XVGJRRWCEYJTSE-ZCFIWIBFSA-N 0 0 140.186 0.672 20 30 ACEDRN N#CCC(=O)Nc1nncs1 5705313 171018161 /nfs/dbraw/zinc/01/81/61/171018161.db2.gz BPCYIPWZYYUFCV-UHFFFAOYSA-N 0 0 168.181 0.390 20 30 ACEDRN CO[C@@H](C)C=O 6020343 171019233 /nfs/dbraw/zinc/01/92/33/171019233.db2.gz HZVKHMQXJYFYRF-BYPYZUCNSA-N 0 0 88.106 0.220 20 30 ACEDRN N#CCCC[N@H+]1CCC[C@H]1C(=O)[O-] 35300858 171019248 /nfs/dbraw/zinc/01/92/48/171019248.db2.gz PWLFZDNHIZDOJG-QMMMGPOBSA-N 0 0 182.223 0.839 20 30 ACEDRN N#CCCC[N@H+]1CCC[C@@H]1C(=O)[O-] 35300853 171019259 /nfs/dbraw/zinc/01/92/59/171019259.db2.gz PWLFZDNHIZDOJG-MRVPVSSYSA-N 0 0 182.223 0.839 20 30 ACEDRN COC(=O)[C@H]1CCCN1C(=O)CC#N 35423642 171020392 /nfs/dbraw/zinc/02/03/92/171020392.db2.gz PHLBEVAFSAZDMK-SSDOTTSWSA-N 0 0 196.206 0.064 20 30 ACEDRN COC(=O)[C@@H]1CCCN1C(=O)CC#N 35423640 171020553 /nfs/dbraw/zinc/02/05/53/171020553.db2.gz PHLBEVAFSAZDMK-ZETCQYMHSA-N 0 0 196.206 0.064 20 30 ACEDRN C=CCCC(=O)N(C)CCO 36384221 171022925 /nfs/dbraw/zinc/02/29/25/171022925.db2.gz YUOJLQUTBLVVRY-UHFFFAOYSA-N 0 0 157.213 0.403 20 30 ACEDRN CN1CC(=O)c2cc(C#N)c(N)nc21 12506119 171026105 /nfs/dbraw/zinc/02/61/05/171026105.db2.gz QIUASRGNJHXYRW-UHFFFAOYSA-N 0 0 188.190 0.168 20 30 ACEDRN C#CCNC(=O)NC1CCCC1 12893352 171026314 /nfs/dbraw/zinc/02/63/14/171026314.db2.gz DRWDGNKCYBMHQP-UHFFFAOYSA-N 0 0 166.224 0.861 20 30 ACEDRN N#CCCCSc1nc(N)n[nH]1 37021842 171026543 /nfs/dbraw/zinc/02/65/43/171026543.db2.gz QQTZOEORWVGSLY-UHFFFAOYSA-N 0 0 183.240 0.783 20 30 ACEDRN N#CCCCn1cc(N)ccc1=O 19278835 171033585 /nfs/dbraw/zinc/03/35/85/171033585.db2.gz QIVXEMBJSMHZOS-UHFFFAOYSA-N 0 0 177.207 0.734 20 30 ACEDRN CC(C)N(C)C(=O)CC#N 19482374 171034271 /nfs/dbraw/zinc/03/42/71/171034271.db2.gz HRWUTMODRZSGFK-UHFFFAOYSA-N 0 0 140.186 0.767 20 30 ACEDRN N#CCCCn1cc(N)cn1 19810575 171035990 /nfs/dbraw/zinc/03/59/90/171035990.db2.gz ZDIJVGJGCKEGLN-UHFFFAOYSA-N 0 0 150.185 0.769 20 30 ACEDRN COCC(=O)N(C)CCC#N 19833643 171036038 /nfs/dbraw/zinc/03/60/38/171036038.db2.gz QJJMOEMOKACTIS-UHFFFAOYSA-N 0 0 156.185 0.005 20 30 ACEDRN CCSC/C(N)=N/O 19870311 171036557 /nfs/dbraw/zinc/03/65/57/171036557.db2.gz BYSSLVGZGKUEQU-UHFFFAOYSA-N 0 0 134.204 0.486 20 30 ACEDRN N#C[C@@H](N)c1ccc2c(c1)OCCO2 20175556 171037553 /nfs/dbraw/zinc/03/75/53/171037553.db2.gz UCMYGCATTYNXFS-MRVPVSSYSA-N 0 0 190.202 0.981 20 30 ACEDRN N#C[C@H](N)c1ccc2c(c1)OCCO2 20175555 171038027 /nfs/dbraw/zinc/03/80/27/171038027.db2.gz UCMYGCATTYNXFS-QMMMGPOBSA-N 0 0 190.202 0.981 20 30 ACEDRN N#CCC(=O)NN1CCCCC1 20495939 171039587 /nfs/dbraw/zinc/03/95/87/171039587.db2.gz WYFNUZFENLHSAI-UHFFFAOYSA-N 0 0 167.212 0.417 20 30 ACEDRN C#CCC[N@@H+](CC)CCC(=O)[O-] 38024598 171042727 /nfs/dbraw/zinc/04/27/27/171042727.db2.gz PGATYPLRMUCZQB-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C#CC(=O)N(CC)CC(=O)OCC 38016582 171043071 /nfs/dbraw/zinc/04/30/71/171043071.db2.gz RJVKKCKNMWNKJR-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN C#CCC[N@@H+](CC)CC(=O)[O-] 38017745 171043085 /nfs/dbraw/zinc/04/30/85/171043085.db2.gz ORPAJKJMGCSIFS-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN C#CCC[N@@H+](CCC)CC(=O)[O-] 38021608 171043391 /nfs/dbraw/zinc/04/33/91/171043391.db2.gz UOPUJMPAPVGREN-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)C(=O)OC 39038907 171045937 /nfs/dbraw/zinc/04/59/37/171045937.db2.gz UHLCSDFEAZEYOO-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN N#CCCN1CCC2(CC1)OCCO2 31945985 171049716 /nfs/dbraw/zinc/04/97/16/171049716.db2.gz GBQZWWRYBZXWCF-UHFFFAOYSA-N 0 0 196.250 0.739 20 30 ACEDRN OCCSCCS 33804924 171051430 /nfs/dbraw/zinc/05/14/30/171051430.db2.gz BTEAFSPWXRCITQ-UHFFFAOYSA-N 0 0 138.257 0.642 20 30 in-vitro ACEDRN C=CC(=O)COC 33823011 171051669 /nfs/dbraw/zinc/05/16/69/171051669.db2.gz QTDSKVOHJOFQES-UHFFFAOYSA-N 0 0 100.117 0.388 20 30 ACEDRN COC(=O)c1n[nH]cc1C#N 34133774 171053206 /nfs/dbraw/zinc/05/32/06/171053206.db2.gz FZMAIXSFOQAPCI-UHFFFAOYSA-N 0 0 151.125 0.068 20 30 ACEDRN N#CCCNC(=O)c1ccc(=O)[nH]c1 35137573 171057914 /nfs/dbraw/zinc/05/79/14/171057914.db2.gz LLVVDRJOFUPVIY-UHFFFAOYSA-N 0 0 191.190 0.018 20 30 ACEDRN N#CCC[N@H+]1CCCC[C@@H]1C(=O)[O-] 34999659 171058264 /nfs/dbraw/zinc/05/82/64/171058264.db2.gz LCBPJUMUZWXAAZ-MRVPVSSYSA-N 0 0 182.223 0.839 20 30 ACEDRN N#CCC(=O)Nc1cn[nH]c1 35764267 171060231 /nfs/dbraw/zinc/06/02/31/171060231.db2.gz RSEMNLHYXYUWLZ-UHFFFAOYSA-N 0 0 150.141 0.262 20 30 ACEDRN C#CCN1CCN(C(=O)OCC)CC1 70224947 171060892 /nfs/dbraw/zinc/06/08/92/171060892.db2.gz AETZFVZYFDHOLG-UHFFFAOYSA-N 0 0 196.250 0.394 20 30 ACEDRN C=CC(=O)N(CC#N)CC#N 36334160 171061060 /nfs/dbraw/zinc/06/10/60/171061060.db2.gz ZDYAIXZDGBEKIZ-UHFFFAOYSA-N 0 0 149.153 0.048 20 30 ACEDRN Cc1ccnc(C#CCO)n1 39049638 171065030 /nfs/dbraw/zinc/06/50/30/171065030.db2.gz KRWQUJDELPSBCI-UHFFFAOYSA-N 0 0 148.165 0.129 20 30 ACEDRN COc1ccccc1C(=O)NCC#N 37714218 171065449 /nfs/dbraw/zinc/06/54/49/171065449.db2.gz PWZCDCVRYLHSSE-UHFFFAOYSA-N 0 0 190.202 0.949 20 30 ACEDRN C#CCOC(=O)c1ncccn1 39058296 171068108 /nfs/dbraw/zinc/06/81/08/171068108.db2.gz UCQYFZMONOQHJC-UHFFFAOYSA-N 0 0 162.148 0.267 20 30 ACEDRN N#C[C@@H](C=O)C1CC1 38531922 171069953 /nfs/dbraw/zinc/06/99/53/171069953.db2.gz SWVFNEYNTFYHJT-LURJTMIESA-N 0 0 109.128 0.735 20 30 ACEDRN COC(=O)[C@H]1CC[C@H]1C=O 39061204 171071728 /nfs/dbraw/zinc/07/17/28/171071728.db2.gz OQZAJVAZYFQWLP-WDSKDSINSA-N 0 0 142.154 0.385 20 30 ACEDRN CN(C)c1nccc(C#N)n1 39052859 171071849 /nfs/dbraw/zinc/07/18/49/171071849.db2.gz JUKZXYIGXXAQAZ-UHFFFAOYSA-N 0 0 148.169 0.414 20 30 ACEDRN COC(=O)[C@H]1CC[C@@H]1C=O 39061200 171071873 /nfs/dbraw/zinc/07/18/73/171071873.db2.gz OQZAJVAZYFQWLP-RITPCOANSA-N 0 0 142.154 0.385 20 30 ACEDRN N#Cc1ccc(S(N)(=O)=O)s1 39053992 171071896 /nfs/dbraw/zinc/07/18/96/171071896.db2.gz SOTJMJKWBXAHDP-UHFFFAOYSA-N 0 0 188.233 0.267 20 30 ACEDRN N#CCCN1CCC[C@@H]1CO 39080566 171080619 /nfs/dbraw/zinc/08/06/19/171080619.db2.gz LLAZEWFHCZQXTJ-MRVPVSSYSA-N 0 0 154.213 0.357 20 30 ACEDRN N#CCNC(=O)c1ccc(Cl)nc1 40808987 171081638 /nfs/dbraw/zinc/08/16/38/171081638.db2.gz MZRGXDAMFJEOPU-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN N#CCNC(=O)c1ccc(Cl)nn1 40809069 171081936 /nfs/dbraw/zinc/08/19/36/171081936.db2.gz AHURUKBKPSEJCI-UHFFFAOYSA-N 0 0 196.597 0.383 20 30 ACEDRN N#CCCNC(=O)c1ccnc(F)c1 41040174 171082495 /nfs/dbraw/zinc/08/24/95/171082495.db2.gz ZSAFCWBZCNIJBI-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN N#CCCCCN1C(=O)CNC1=O 42214123 171085738 /nfs/dbraw/zinc/08/57/38/171085738.db2.gz SOMMEWNLBJAKJC-UHFFFAOYSA-N 0 0 181.195 0.232 20 30 ACEDRN Cc1ccc(C#N)c(N(C)CCO)n1 43396193 171087137 /nfs/dbraw/zinc/08/71/37/171087137.db2.gz HHLLADYYAVTODL-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN Cc1ccc(C#N)c(NCCO)n1 43395424 171087618 /nfs/dbraw/zinc/08/76/18/171087618.db2.gz PZDOALQQJFQJSU-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C#CCC[N@H+]1CCCC[C@H]1C(=O)[O-] 35299415 171213456 /nfs/dbraw/zinc/21/34/56/171213456.db2.gz YBTVRNLAPTYKAZ-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN N#CC1(C(=O)NCCO)CCCC1 44300162 171089841 /nfs/dbraw/zinc/08/98/41/171089841.db2.gz URUVXOMNJGNQPI-UHFFFAOYSA-N 0 0 182.223 0.179 20 30 ACEDRN CN(C)C(=O)C(C)(C)C#N 44352939 171089904 /nfs/dbraw/zinc/08/99/04/171089904.db2.gz WFBJNABJGMIRDG-UHFFFAOYSA-N 0 0 140.186 0.624 20 30 ACEDRN COc1ccc(OC)c(C(=O)NO)c1 44288904 171089958 /nfs/dbraw/zinc/08/99/58/171089958.db2.gz PPNHKJKMPBVKEM-UHFFFAOYSA-N 0 0 197.190 0.823 20 30 ACEDRN CC(C)C(=O)N(C)CC#N 45049100 171091062 /nfs/dbraw/zinc/09/10/62/171091062.db2.gz IYPCIDVOPXDFRQ-UHFFFAOYSA-N 0 0 140.186 0.624 20 30 ACEDRN C#CCNC(=O)[C@@H](C#N)CC 44812612 171091235 /nfs/dbraw/zinc/09/12/35/171091235.db2.gz LBBUIQAJLYAVLC-SSDOTTSWSA-N 0 0 150.181 0.286 20 30 ACEDRN N#CC1(C(=O)NC2CC2)CCOCC1 44764545 171091331 /nfs/dbraw/zinc/09/13/31/171091331.db2.gz FFIRKORLRYMYAI-UHFFFAOYSA-N 0 0 194.234 0.585 20 30 ACEDRN C#CCNC(=O)[C@H](C#N)CC 44812609 171091379 /nfs/dbraw/zinc/09/13/79/171091379.db2.gz LBBUIQAJLYAVLC-ZETCQYMHSA-N 0 0 150.181 0.286 20 30 ACEDRN CN(C)C(=O)C1(C#N)CCOCC1 44765164 171091424 /nfs/dbraw/zinc/09/14/24/171091424.db2.gz ORRYIQAHNZZYRZ-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN COCC(=O)N(C)[C@@H](C)C#N 45142539 171092052 /nfs/dbraw/zinc/09/20/52/171092052.db2.gz OQPWAZWPGKANOR-LURJTMIESA-N 0 0 156.185 0.003 20 30 ACEDRN COCC(=O)N(C)[C@H](C)C#N 45142541 171092631 /nfs/dbraw/zinc/09/26/31/171092631.db2.gz OQPWAZWPGKANOR-ZCFIWIBFSA-N 0 0 156.185 0.003 20 30 ACEDRN N#CCCNC(=O)CC1CC1 47846472 171093808 /nfs/dbraw/zinc/09/38/08/171093808.db2.gz YAECBMJTKNGPOQ-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN N#CCCNC(=O)C1CCC1 48521405 171094257 /nfs/dbraw/zinc/09/42/57/171094257.db2.gz SLGPVZHTXORJJL-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN N#CCC(=O)NCc1nccs1 49534642 171094658 /nfs/dbraw/zinc/09/46/58/171094658.db2.gz UHTOEHLFUNYWKU-UHFFFAOYSA-N 0 0 181.220 0.673 20 30 ACEDRN CC#CC[N@H+](C)[C@@H](C)C(=O)[O-] 54067470 171098896 /nfs/dbraw/zinc/09/88/96/171098896.db2.gz DTCCJCMLGFTJNB-ZETCQYMHSA-N 0 0 155.197 0.415 20 30 ACEDRN N#CCCNCc1c[nH]cn1 54763839 171099059 /nfs/dbraw/zinc/09/90/59/171099059.db2.gz KNCVTLJMPCKFEV-UHFFFAOYSA-N 0 0 150.185 0.413 20 30 ACEDRN N#Cc1nccnc1NCCCO 54377168 171099361 /nfs/dbraw/zinc/09/93/61/171099361.db2.gz PYAWKJFZURSVPT-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN CC#CC[N@H+](C)C(C)(C)C(=O)[O-] 61171584 171102130 /nfs/dbraw/zinc/10/21/30/171102130.db2.gz MWFOIANWWOBPRH-UHFFFAOYSA-N 0 0 169.224 0.805 20 30 ACEDRN N#CCC[N@H+]1CC[C@H](C(=O)[O-])C1 62133310 171102556 /nfs/dbraw/zinc/10/25/56/171102556.db2.gz BDMVBWLNHYPSKV-ZETCQYMHSA-N 0 0 168.196 0.307 20 30 ACEDRN N#CCC[N@H+]1CCCC[C@H]1C(=O)[O-] 61895215 171102690 /nfs/dbraw/zinc/10/26/90/171102690.db2.gz LCBPJUMUZWXAAZ-QMMMGPOBSA-N 0 0 182.223 0.839 20 30 ACEDRN N#C[C@H](N)CC[NH+]1CCCC1 62368631 171102715 /nfs/dbraw/zinc/10/27/15/171102715.db2.gz PTCWNVCMKFQCLQ-MRVPVSSYSA-N 0 0 153.229 0.323 20 30 ACEDRN N#CCC[N@H+]1CC[C@@H](C(=O)[O-])C1 62133309 171103053 /nfs/dbraw/zinc/10/30/53/171103053.db2.gz BDMVBWLNHYPSKV-SSDOTTSWSA-N 0 0 168.196 0.307 20 30 ACEDRN N#C[C@@H](N)CC[NH+]1CCCC1 62368627 171103098 /nfs/dbraw/zinc/10/30/98/171103098.db2.gz PTCWNVCMKFQCLQ-QMMMGPOBSA-N 0 0 153.229 0.323 20 30 ACEDRN N#Cc1ccc([N+](=O)[O-])c(N)n1 64033972 171104361 /nfs/dbraw/zinc/10/43/61/171104361.db2.gz RRPKOJDIMOBIOE-UHFFFAOYSA-N 0 0 164.124 0.444 20 30 ACEDRN N#CCCNc1ncccc1N 66346528 171105362 /nfs/dbraw/zinc/10/53/62/171105362.db2.gz JVKWPGGLHGCXAT-UHFFFAOYSA-N 0 0 162.196 0.989 20 30 ACEDRN N#CCCOCCn1ccnc1 90568896 171106073 /nfs/dbraw/zinc/10/60/73/171106073.db2.gz BVQRKSJUNKAYTP-UHFFFAOYSA-N 0 0 165.196 0.813 20 30 ACEDRN N#CC1(NC(=O)C2CC2)CCOCC1 71506739 171107887 /nfs/dbraw/zinc/10/78/87/171107887.db2.gz FAKMOYDSSIFRRY-UHFFFAOYSA-N 0 0 194.234 0.585 20 30 ACEDRN C#CCCNC(=O)OC 69791998 171115929 /nfs/dbraw/zinc/11/59/29/171115929.db2.gz LJPHYXIRXHSNCJ-UHFFFAOYSA-N 0 0 127.143 0.366 20 30 in-vitro ACEDRN N#CCCCSCC(N)=O 82693203 171124696 /nfs/dbraw/zinc/12/46/96/171124696.db2.gz NOQDKRRAKXOAMJ-UHFFFAOYSA-N 0 0 158.226 0.509 20 30 ACEDRN N#Cc1ccc2c(c1)OCC(=O)N2 83272215 171129357 /nfs/dbraw/zinc/12/93/57/171129357.db2.gz OPZUJNUBSIYPRD-UHFFFAOYSA-N 0 0 174.159 0.889 20 30 ACEDRN N#Cc1sc(N)nc1N 84252005 171131910 /nfs/dbraw/zinc/13/19/10/171131910.db2.gz POMFIGPJQMGOHH-UHFFFAOYSA-N 0 0 140.171 0.179 20 30 in-vitro ACEDRN COCC(=O)CC#N 88189356 171133315 /nfs/dbraw/zinc/13/33/15/171133315.db2.gz YDPDODRZXXZMII-UHFFFAOYSA-N 0 0 113.116 0.116 20 30 ACEDRN N#Cc1nccc2c1NCC2 89220481 171133844 /nfs/dbraw/zinc/13/38/44/171133844.db2.gz TVYCCCRBYQBMDN-UHFFFAOYSA-N 0 0 145.165 0.921 20 30 ACEDRN N#Cc1ccc2ncc(CO)n2c1 89201886 171133973 /nfs/dbraw/zinc/13/39/73/171133973.db2.gz GHJOJXAUQXPGRU-UHFFFAOYSA-N 0 0 173.175 0.698 20 30 ACEDRN N#C[C@H](Cc1ccsc1)C(N)=O 95347943 171136082 /nfs/dbraw/zinc/13/60/82/171136082.db2.gz AUXFEVIXSAHYSH-ZETCQYMHSA-N 0 0 180.232 0.916 20 30 in-vitro ACEDRN N#C[C@@H](Cc1ccsc1)C(N)=O 95347944 171136362 /nfs/dbraw/zinc/13/63/62/171136362.db2.gz AUXFEVIXSAHYSH-SSDOTTSWSA-N 0 0 180.232 0.916 20 30 in-vitro ACEDRN N#Cc1ccc2[nH]c(=O)[nH]c(=O)c2c1 95830469 171139667 /nfs/dbraw/zinc/13/96/67/171139667.db2.gz APXLFICBUFVHLU-UHFFFAOYSA-N 0 0 187.158 0.913 20 30 ACEDRN N#Cc1ccc2c(c1)ON[C@H]2N 95830842 171139709 /nfs/dbraw/zinc/13/97/09/171139709.db2.gz OIXLHRCNGXBDSM-MRVPVSSYSA-N 0 0 161.164 0.413 20 30 ACEDRN COC(=O)c1[nH]ccc1C#N 95830046 171139907 /nfs/dbraw/zinc/13/99/07/171139907.db2.gz NPPZXZIAOIGBAX-UHFFFAOYSA-N 0 0 150.137 0.673 20 30 ACEDRN NC1=CC(=O)CC2(CC2)C1 95835778 171139957 /nfs/dbraw/zinc/13/99/57/171139957.db2.gz FFCKZZNBDZOCOF-UHFFFAOYSA-N 0 0 137.182 0.972 20 30 ACEDRN N#Cc1ccc2c(c1)ON[C@@H]2N 95830841 171140014 /nfs/dbraw/zinc/14/00/14/171140014.db2.gz OIXLHRCNGXBDSM-QMMMGPOBSA-N 0 0 161.164 0.413 20 30 ACEDRN N#Cc1ncc(Cl)c(N)n1 95830997 171140044 /nfs/dbraw/zinc/14/00/44/171140044.db2.gz SUEUOIYURXQLKP-UHFFFAOYSA-N 0 0 154.560 0.584 20 30 ACEDRN N#Cc1nc2ccccn2n1 97757664 171142408 /nfs/dbraw/zinc/14/24/08/171142408.db2.gz QESMMNMVIAKTEB-UHFFFAOYSA-N 0 0 144.137 0.601 20 30 ACEDRN CO[C@@H](C)C(=O)CC#N 98180707 171142946 /nfs/dbraw/zinc/14/29/46/171142946.db2.gz VHHIRQWGZCPXPV-YFKPBYRVSA-N 0 0 127.143 0.504 20 30 in-vitro ACEDRN C#CCC[N@H+]1CCC[C@@H]1CC(=O)[O-] 42163194 171146331 /nfs/dbraw/zinc/14/63/31/171146331.db2.gz JYKRKPODVZPZAI-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN C#CC(=O)N(C)CCC(=O)OCC 41683969 171146644 /nfs/dbraw/zinc/14/66/44/171146644.db2.gz UCKLLHYCNONJPK-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN C#CCC[N@H+]1CCC[C@H]1CC(=O)[O-] 42163196 171146745 /nfs/dbraw/zinc/14/67/45/171146745.db2.gz JYKRKPODVZPZAI-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN C#CCC[N@H+](C)CCCC(=O)[O-] 42716762 171148794 /nfs/dbraw/zinc/14/87/94/171148794.db2.gz DBRTUXPJKDXILG-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C#CCC[N@@H+](C)C[C@H](C)C(=O)[O-] 42704872 171148899 /nfs/dbraw/zinc/14/88/99/171148899.db2.gz NVTUNTFLNPUYEO-QMMMGPOBSA-N 0 0 169.224 0.662 20 30 ACEDRN C#CCNC(=O)CNc1ccccc1 37389965 171150746 /nfs/dbraw/zinc/15/07/46/171150746.db2.gz CJRIXOWFLAYMTR-UHFFFAOYSA-N 0 0 188.230 0.848 20 30 ACEDRN CC(C)OC(=O)CN(C)CC#N 45060258 171152523 /nfs/dbraw/zinc/15/25/23/171152523.db2.gz KOLJFGIKTUAALP-UHFFFAOYSA-N 0 0 170.212 0.393 20 30 ACEDRN C#CCC[N@@H+](C)[C@@H](CC)C(=O)[O-] 44621622 171152921 /nfs/dbraw/zinc/15/29/21/171152921.db2.gz YGHJJDPHCWMRDU-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN C#CCC[N@@H+](C)[C@H](CC)C(=O)[O-] 44621625 171153047 /nfs/dbraw/zinc/15/30/47/171153047.db2.gz YGHJJDPHCWMRDU-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN N#CCCNC(=O)CC(F)(F)F 49757566 171154336 /nfs/dbraw/zinc/15/43/36/171154336.db2.gz UGPLJLOMZYZYJD-UHFFFAOYSA-N 0 0 180.129 0.969 20 30 ACEDRN C#CCC[N@@H+](CCOC)CC(=O)[O-] 49607216 171154346 /nfs/dbraw/zinc/15/43/46/171154346.db2.gz RIJIFWMRKQAFKR-UHFFFAOYSA-N 0 0 185.223 0.043 20 30 ACEDRN CC(C)OC(=O)CN(C)CCC#N 49750638 171154364 /nfs/dbraw/zinc/15/43/64/171154364.db2.gz MQFZRSDZPVNSJY-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN C#CCCN1CCC[C@@H]1C(=O)OC 50048785 171154914 /nfs/dbraw/zinc/15/49/14/171154914.db2.gz PIGUUHQMBKSWBT-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCCN1CCC[C@H]1C(=O)OC 50048783 171155035 /nfs/dbraw/zinc/15/50/35/171155035.db2.gz PIGUUHQMBKSWBT-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN N#Cc1ccccc1CC(N)=O 115150109 171155074 /nfs/dbraw/zinc/15/50/74/171155074.db2.gz JGVYTMXDULBSKL-UHFFFAOYSA-N 0 0 160.176 0.586 20 30 ACEDRN C#CCCN(CC)CC(=O)OCC 50051375 171155289 /nfs/dbraw/zinc/15/52/89/171155289.db2.gz IXGTWSRQSABPNR-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCCN(C)CC(=O)OCC 50066538 171155530 /nfs/dbraw/zinc/15/55/30/171155530.db2.gz RSWUITUNNPPAFU-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C#CCCN(CCC)CC(=O)OC 50065761 171155703 /nfs/dbraw/zinc/15/57/03/171155703.db2.gz BKNIQJIENPLHPM-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCN1CCC[C@@H]1C(=O)OCC 50064389 171155936 /nfs/dbraw/zinc/15/59/36/171155936.db2.gz XZYYZNDTUAFPEA-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN CC#CC[N@@H+](CCC)CC(=O)[O-] 51664387 171159405 /nfs/dbraw/zinc/15/94/05/171159405.db2.gz GXCXQUYAJQHJAF-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN CC#CC[N@H+](CC(=O)[O-])C(C)C 51664364 171159623 /nfs/dbraw/zinc/15/96/23/171159623.db2.gz AICNDOZQIFCILR-UHFFFAOYSA-N 0 0 169.224 0.805 20 30 ACEDRN CC#CC[N@H+](C)C[C@H](C)C(=O)[O-] 51664407 171159650 /nfs/dbraw/zinc/15/96/50/171159650.db2.gz CCROQDMMIVVEBS-QMMMGPOBSA-N 0 0 169.224 0.662 20 30 ACEDRN CC#CC[NH2+][C@@H](C(=O)[O-])C(C)C 51664318 171159691 /nfs/dbraw/zinc/15/96/91/171159691.db2.gz YIQZNFOJVIZLGH-MRVPVSSYSA-N 0 0 169.224 0.709 20 30 ACEDRN CC#CC[N@@H+](C)[C@H](CC)C(=O)[O-] 51664427 171159705 /nfs/dbraw/zinc/15/97/05/171159705.db2.gz VFLIWSNYTCBDEW-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN CC#CC[N@H+](C)C[C@@H](C)C(=O)[O-] 51664405 171159792 /nfs/dbraw/zinc/15/97/92/171159792.db2.gz CCROQDMMIVVEBS-MRVPVSSYSA-N 0 0 169.224 0.662 20 30 ACEDRN CC#CCN[C@@H](C(=O)OC)C(C)C 51663161 171159834 /nfs/dbraw/zinc/15/98/34/171159834.db2.gz UKJKJSLMUDMUKW-SECBINFHSA-N 0 0 183.251 0.797 20 30 ACEDRN CC#CC[N@@H+](CC(=O)[O-])CC1CC1 51664345 171159873 /nfs/dbraw/zinc/15/98/73/171159873.db2.gz QPJMUEHXQYYVSP-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CC[N@H+](C)CCCC(=O)[O-] 51664408 171159881 /nfs/dbraw/zinc/15/98/81/171159881.db2.gz WOFNGTBVKADOJB-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN CC#CC[N@H+](CC)CCC(=O)[O-] 51664389 171159938 /nfs/dbraw/zinc/15/99/38/171159938.db2.gz KQFQNRJMDGPMDM-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN CC#CCN[C@H](C(=O)OC)C(C)C 51663159 171159963 /nfs/dbraw/zinc/15/99/63/171159963.db2.gz UKJKJSLMUDMUKW-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN CC#CC[NH2+][C@H](C(=O)[O-])C(C)C 51664316 171160040 /nfs/dbraw/zinc/16/00/40/171160040.db2.gz YIQZNFOJVIZLGH-QMMMGPOBSA-N 0 0 169.224 0.709 20 30 ACEDRN N#CC1(c2ccccn2)CNC1 148002094 171161158 /nfs/dbraw/zinc/16/11/58/171161158.db2.gz HTHLNMHKEFZRPB-UHFFFAOYSA-N 0 0 159.192 0.446 20 30 ACEDRN N#Cc1ccc2c(c1)N(CCO)CC2 334814181 171163452 /nfs/dbraw/zinc/16/34/52/171163452.db2.gz HFPJFHGGZDLZLW-UHFFFAOYSA-N 0 0 188.230 0.913 20 30 ACEDRN C#Cc1cccc2c1C(=O)NC2 147603858 171163512 /nfs/dbraw/zinc/16/35/12/171163512.db2.gz HIPNVAWBAORKKJ-UHFFFAOYSA-N 0 0 157.172 0.911 20 30 ACEDRN CC[C@@H](C)C(=O)N(CC#N)CC#N 5593175 171164749 /nfs/dbraw/zinc/16/47/49/171164749.db2.gz SGCJKBNBKNZQJQ-MRVPVSSYSA-N 0 0 179.223 0.908 20 30 ACEDRN COCC(=O)N(CCC#N)CCC#N 8103062 171165441 /nfs/dbraw/zinc/16/54/41/171165441.db2.gz UHKZFDSXZSWRCL-UHFFFAOYSA-N 0 0 195.222 0.289 20 30 ACEDRN O=Cc1ccccc1C#CCO 38282201 171173871 /nfs/dbraw/zinc/17/38/71/171173871.db2.gz TVIOXHPPCIDLPG-UHFFFAOYSA-N 0 0 160.172 0.843 20 30 ACEDRN C#CC[N@H+]1CCCC[C@H]1CC(=O)[O-] 38027453 171173953 /nfs/dbraw/zinc/17/39/53/171173953.db2.gz CKRZHEVWLLJVQY-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN C#CCN1CCC[C@@H]1C(=O)OC 38350352 171174204 /nfs/dbraw/zinc/17/42/04/171174204.db2.gz NTRNTMCVMHUZEA-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 in-vitro ACEDRN C#CC[N@H+]1CCCC[C@@H]1CC(=O)[O-] 38027452 171174332 /nfs/dbraw/zinc/17/43/32/171174332.db2.gz CKRZHEVWLLJVQY-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN N#Cc1ccc2nc(N)nn2c1 82729100 171174840 /nfs/dbraw/zinc/17/48/40/171174840.db2.gz UISKCCGNUCJJMA-UHFFFAOYSA-N 0 0 159.152 0.183 20 30 ACEDRN Cc1ccnc(C#CCO)c1 39049681 171175510 /nfs/dbraw/zinc/17/55/10/171175510.db2.gz GSNPIRSOFOCGEX-UHFFFAOYSA-N 0 0 147.177 0.734 20 30 ACEDRN C#Cc1ccccc1S(N)(=O)=O 39053957 171175963 /nfs/dbraw/zinc/17/59/63/171175963.db2.gz LSFGQQOZZDIOPF-UHFFFAOYSA-N 0 0 181.216 0.315 20 30 ACEDRN Cc1ccc(C#CCO)nn1 39049707 171178123 /nfs/dbraw/zinc/17/81/23/171178123.db2.gz XQAKKIGKOKMFRE-UHFFFAOYSA-N 0 0 148.165 0.129 20 30 ACEDRN N#CCC(=O)Nc1cnns1 83339899 171180751 /nfs/dbraw/zinc/18/07/51/171180751.db2.gz WVERLAPWBMQFQL-UHFFFAOYSA-N 0 0 168.181 0.390 20 30 ACEDRN N#CCC(=O)Nc1c[nH]ccc1=O 83340296 171180843 /nfs/dbraw/zinc/18/08/43/171180843.db2.gz DZPIDEJJIHOJTR-UHFFFAOYSA-N 0 0 177.163 0.227 20 30 ACEDRN N#CCC(=O)NCc1ccc(O)cc1 83341525 171180869 /nfs/dbraw/zinc/18/08/69/171180869.db2.gz IIWYEHKRPVGRGG-UHFFFAOYSA-N 0 0 190.202 0.922 20 30 ACEDRN N#CCC(=O)Nc1ncccc1CO 83341613 171181100 /nfs/dbraw/zinc/18/11/00/171181100.db2.gz ZGPKUPABOJXQRA-UHFFFAOYSA-N 0 0 191.190 0.426 20 30 ACEDRN C#CCC[N@@H+](C)C(C)(C)C(=O)[O-] 61172966 171185096 /nfs/dbraw/zinc/18/50/96/171185096.db2.gz SOTIUHVHIAKAPE-UHFFFAOYSA-N 0 0 169.224 0.805 20 30 ACEDRN N#CC(C#N)c1cccnn1 238851038 171186618 /nfs/dbraw/zinc/18/66/18/171186618.db2.gz DUEYSRKGJZAKAV-UHFFFAOYSA-N 0 0 144.137 0.607 20 30 in-vitro ACEDRN N#CCC[NH2+][C@@H]1CCSC1 20199415 171188029 /nfs/dbraw/zinc/18/80/29/171188029.db2.gz LSDJVPRDCUBELL-SSDOTTSWSA-N 0 0 156.254 0.995 20 30 ACEDRN N#CCC[NH2+][C@H]1CCSC1 20199418 171188339 /nfs/dbraw/zinc/18/83/39/171188339.db2.gz LSDJVPRDCUBELL-ZETCQYMHSA-N 0 0 156.254 0.995 20 30 ACEDRN C=CCCC(=O)N1CCC[C@H]1CO 39168635 171189010 /nfs/dbraw/zinc/18/90/10/171189010.db2.gz MCQXOWJVXRHADN-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C#CCNC(=O)Cc1ccc(O)cc1 41635245 171189228 /nfs/dbraw/zinc/18/92/28/171189228.db2.gz KTIJTSCHIDFCIV-UHFFFAOYSA-N 0 0 189.214 0.684 20 30 ACEDRN C#CCNC(=O)CSC 41634801 171189312 /nfs/dbraw/zinc/18/93/12/171189312.db2.gz PPEGEBXTWMCXOH-UHFFFAOYSA-N 0 0 143.211 0.099 20 30 ACEDRN C#CCNC(=O)Cc1ccccc1N 40308595 171189500 /nfs/dbraw/zinc/18/95/00/171189500.db2.gz VIOHYKSNCXVCNM-UHFFFAOYSA-N 0 0 188.230 0.561 20 30 ACEDRN C#CC[N@H+]1CCC[C@H]1CC(=O)[O-] 42163192 171189549 /nfs/dbraw/zinc/18/95/49/171189549.db2.gz BDGKUWYUBWKKQW-QMMMGPOBSA-N 0 0 167.208 0.559 20 30 ACEDRN C#CC[N@H+]1CCC[C@@H]1CC(=O)[O-] 42163190 171189553 /nfs/dbraw/zinc/18/95/53/171189553.db2.gz BDGKUWYUBWKKQW-MRVPVSSYSA-N 0 0 167.208 0.559 20 30 ACEDRN C#CCOC(=O)c1ccc[nH]1 45800821 171190025 /nfs/dbraw/zinc/19/00/25/171190025.db2.gz YABLZJJMYGHRQI-UHFFFAOYSA-N 0 0 149.149 0.805 20 30 ACEDRN N#CC1(C(=O)NCCO)CCCCC1 44385661 171190067 /nfs/dbraw/zinc/19/00/67/171190067.db2.gz GPAAYWWEWZAMLJ-UHFFFAOYSA-N 0 0 196.250 0.569 20 30 ACEDRN N#CCCNC(=O)c1ccccn1 48521392 171192947 /nfs/dbraw/zinc/19/29/47/171192947.db2.gz LPMZBHXFFHWEOW-UHFFFAOYSA-N 0 0 175.191 0.725 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@H]1CC(=O)[O-] 51664399 171193120 /nfs/dbraw/zinc/19/31/20/171193120.db2.gz UJKHWFTXQKBTAW-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CC[N@@H+]1CCCC[C@@H]1C(=O)[O-] 51664331 171193202 /nfs/dbraw/zinc/19/32/02/171193202.db2.gz YAKSTQIUYLQSPZ-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CC[NH+]1CCC(C(=O)[O-])CC1 51664329 171193230 /nfs/dbraw/zinc/19/32/30/171193230.db2.gz GGTYZGWXXDNCEO-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CCSc1nc(N)cc(N)n1 51663954 171193292 /nfs/dbraw/zinc/19/32/92/171193292.db2.gz BBYMVGJDXFSFHW-UHFFFAOYSA-N 0 0 194.263 0.756 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@@H]1CC(=O)[O-] 51664398 171193442 /nfs/dbraw/zinc/19/34/42/171193442.db2.gz UJKHWFTXQKBTAW-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CC[N@H+](C)CC(=O)[O-] 51664319 171193780 /nfs/dbraw/zinc/19/37/80/171193780.db2.gz CTNBSLSSWKWONG-UHFFFAOYSA-N 0 0 141.170 0.026 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@H]1C(=O)[O-] 51664323 171193823 /nfs/dbraw/zinc/19/38/23/171193823.db2.gz LMOZVAIEPAVBDP-QMMMGPOBSA-N 0 0 167.208 0.559 20 30 ACEDRN CC#CC[N@@H+]1CCCC[C@H]1C(=O)[O-] 51664332 171193962 /nfs/dbraw/zinc/19/39/62/171193962.db2.gz YAKSTQIUYLQSPZ-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CCSc1nc(N)n[nH]1 51663933 171194614 /nfs/dbraw/zinc/19/46/14/171194614.db2.gz ZOZSBNCLRSFAQV-UHFFFAOYSA-N 0 0 168.225 0.502 20 30 ACEDRN CC#CCN[C@H](C)c1nncn1C 51663763 171194623 /nfs/dbraw/zinc/19/46/23/171194623.db2.gz UZVLAHLBGPMTET-MRVPVSSYSA-N 0 0 178.239 0.489 20 30 ACEDRN C#CC[N@H+]1CCC[C@H](CC(=O)[O-])C1 54299515 171194766 /nfs/dbraw/zinc/19/47/66/171194766.db2.gz OWBPEVAJQIGCMF-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCC[N@@H+](C)[C@@H](C)C(=O)[O-] 54069949 171194787 /nfs/dbraw/zinc/19/47/87/171194787.db2.gz NRJPYHPREFTMED-ZETCQYMHSA-N 0 0 155.197 0.415 20 30 ACEDRN CC#CC[N@H+](C)[C@H](C)C(=O)[O-] 54067472 171194799 /nfs/dbraw/zinc/19/47/99/171194799.db2.gz DTCCJCMLGFTJNB-SSDOTTSWSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CCC[N@@H+](C)[C@H](C)C(=O)[O-] 54069951 171195243 /nfs/dbraw/zinc/19/52/43/171195243.db2.gz NRJPYHPREFTMED-SSDOTTSWSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CC[N@H+]1CCC[C@@H](CC(=O)[O-])C1 54299518 171195340 /nfs/dbraw/zinc/19/53/40/171195340.db2.gz OWBPEVAJQIGCMF-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN N#CCCCn1ncc(N)n1 59377979 171196817 /nfs/dbraw/zinc/19/68/17/171196817.db2.gz QANJLYFYQJMUAX-UHFFFAOYSA-N 0 0 151.173 0.164 20 30 ACEDRN C#CC[N@H+]1CC[C@H](C(=O)[O-])C1 62134140 171197474 /nfs/dbraw/zinc/19/74/74/171197474.db2.gz NSIYUXNPSWMYRN-ZETCQYMHSA-N 0 0 153.181 0.026 20 30 ACEDRN CC#CC[N@@H+]1CC[C@H](C(=O)[O-])C1 62133251 171197509 /nfs/dbraw/zinc/19/75/09/171197509.db2.gz FGQWYUJDRHSRTM-QMMMGPOBSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CCC[N@H+]1CC[C@H](C(=O)[O-])C1 62134142 171197558 /nfs/dbraw/zinc/19/75/58/171197558.db2.gz URRDUXCFXKIAAL-QMMMGPOBSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](C(=O)[O-])C1 62134141 171197712 /nfs/dbraw/zinc/19/77/12/171197712.db2.gz NSIYUXNPSWMYRN-SSDOTTSWSA-N 0 0 153.181 0.026 20 30 ACEDRN C#CCC[N@H+]1CC[C@@H](C(=O)[O-])C1 62134143 171197736 /nfs/dbraw/zinc/19/77/36/171197736.db2.gz URRDUXCFXKIAAL-MRVPVSSYSA-N 0 0 167.208 0.416 20 30 ACEDRN CC#CC[N@@H+]1CC[C@@H](C(=O)[O-])C1 62133252 171198022 /nfs/dbraw/zinc/19/80/22/171198022.db2.gz FGQWYUJDRHSRTM-MRVPVSSYSA-N 0 0 167.208 0.416 20 30 ACEDRN C#Cc1ccncc1N 95761571 171198422 /nfs/dbraw/zinc/19/84/22/171198422.db2.gz IIAOEZOLIFYLAC-UHFFFAOYSA-N 0 0 118.139 0.645 20 30 ACEDRN Cc1ccc(C#N)cc1NC(=O)CO 335235875 171201824 /nfs/dbraw/zinc/20/18/24/171201824.db2.gz NLQDHYBULGUHAK-UHFFFAOYSA-N 0 0 190.202 0.798 20 30 ACEDRN N#CCCN1CCSCC1 14984281 171202766 /nfs/dbraw/zinc/20/27/66/171202766.db2.gz STJMPDJDCCJJLT-UHFFFAOYSA-N 0 0 156.254 0.949 20 30 ACEDRN C=CCOC(=O)COCC 5650727 171205196 /nfs/dbraw/zinc/20/51/96/171205196.db2.gz YOAXXWDLGHHXHL-UHFFFAOYSA-N 0 0 144.170 0.752 20 30 ACEDRN C=CCOC(=O)CCOC 1599221 171206967 /nfs/dbraw/zinc/20/69/67/171206967.db2.gz MXYTZNKZSBLEOE-UHFFFAOYSA-N 0 0 144.170 0.752 20 30 ACEDRN C#CCNC(=O)Cc1ccc(N)cc1 19436089 171211282 /nfs/dbraw/zinc/21/12/82/171211282.db2.gz SMQFLVQYONNRNH-UHFFFAOYSA-N 0 0 188.230 0.561 20 30 ACEDRN CC#CCOC(=O)c1cccc(=O)[nH]1 28968928 171211996 /nfs/dbraw/zinc/21/19/96/171211996.db2.gz IGTOOKSKMAGIMJ-UHFFFAOYSA-N 0 0 191.186 0.555 20 30 ACEDRN C#CCC[N@H+]1CCC[C@@H](C(=O)[O-])C1 35297224 171212378 /nfs/dbraw/zinc/21/23/78/171212378.db2.gz FNDNNAXOEUUIAH-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN C=C(COC)C(=O)OC 113642792 171212539 /nfs/dbraw/zinc/21/25/39/171212539.db2.gz LHXULFYZCPMBMS-UHFFFAOYSA-N 0 0 130.143 0.362 20 30 in-vitro ACEDRN C#CCC[N@H+]1CCC[C@H](C(=O)[O-])C1 35297222 171212708 /nfs/dbraw/zinc/21/27/08/171212708.db2.gz FNDNNAXOEUUIAH-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NC 34624907 171212866 /nfs/dbraw/zinc/21/28/66/171212866.db2.gz SDOOIFXKEFJMJN-ZCFIWIBFSA-N 0 0 140.186 0.279 20 30 ACEDRN C#CCC[N@H+]1CCC[C@H]1C(=O)[O-] 35303909 171213303 /nfs/dbraw/zinc/21/33/03/171213303.db2.gz VGOFDQBTESNPRJ-QMMMGPOBSA-N 0 0 167.208 0.559 20 30 ACEDRN C#CCC[N@H+]1CCC[C@@H]1C(=O)[O-] 35303907 171213315 /nfs/dbraw/zinc/21/33/15/171213315.db2.gz VGOFDQBTESNPRJ-MRVPVSSYSA-N 0 0 167.208 0.559 20 30 ACEDRN N#CC1(NC(=O)CO)CCCCC1 21952961 171213329 /nfs/dbraw/zinc/21/33/29/171213329.db2.gz PSVIJPUMWNUDHA-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN C#CCNC(=O)Nc1ccccn1 169313066 171214198 /nfs/dbraw/zinc/21/41/98/171214198.db2.gz KQCMCVIXDGFTCE-UHFFFAOYSA-N 0 0 175.191 0.836 20 30 ACEDRN N#CC1(C(N)=O)CCCCC1 39064766 171216962 /nfs/dbraw/zinc/21/69/62/171216962.db2.gz ONDWZUYZRUJNHQ-UHFFFAOYSA-N 0 0 152.197 0.946 20 30 ACEDRN CC1(C)OCC(C=O)CO1 38282057 171217024 /nfs/dbraw/zinc/21/70/24/171217024.db2.gz ALKYTHSHCFHVTO-UHFFFAOYSA-N 0 0 144.170 0.584 20 30 ACEDRN N#CCNC(=O)Cc1ccsc1 37714312 171217180 /nfs/dbraw/zinc/21/71/80/171217180.db2.gz ABUHJHYWWGRWRB-UHFFFAOYSA-N 0 0 180.232 0.930 20 30 ACEDRN N#Cc1c(F)cccc1OCC(N)=O 43639463 171217383 /nfs/dbraw/zinc/21/73/83/171217383.db2.gz CQFZTZMHFVNNSZ-UHFFFAOYSA-N 0 0 194.165 0.561 20 30 ACEDRN N#CCNC(=O)c1cc(Cl)ccn1 40809015 171217513 /nfs/dbraw/zinc/21/75/13/171217513.db2.gz CPXXVHQPECLUOM-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN CC1(C)COCCN1C(=O)CC#N 42463087 171217667 /nfs/dbraw/zinc/21/76/67/171217667.db2.gz CHIHREOQYZVOCQ-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC1(C)C[C@@H]1NC(=O)CC#N 45136800 171218333 /nfs/dbraw/zinc/21/83/33/171218333.db2.gz JICPYCMZMFMPPP-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN N#CCCNC(=O)c1ccoc1 49932415 171218419 /nfs/dbraw/zinc/21/84/19/171218419.db2.gz ZBKSKOWCCMPGLO-UHFFFAOYSA-N 0 0 164.164 0.923 20 30 ACEDRN N#CCCN1CCCC[C@H]1C(N)=O 48582780 171218441 /nfs/dbraw/zinc/21/84/41/171218441.db2.gz NVYACEAAUAABHV-QMMMGPOBSA-N 0 0 181.239 0.240 20 30 ACEDRN Cn1nccc1NC(=O)C(C)(C)C#N 44752902 171218477 /nfs/dbraw/zinc/21/84/77/171218477.db2.gz PNADXKDQRGCPHF-UHFFFAOYSA-N 0 0 192.222 0.908 20 30 ACEDRN N#CCCN1CCCC[C@@H]1C(N)=O 48582784 171218488 /nfs/dbraw/zinc/21/84/88/171218488.db2.gz NVYACEAAUAABHV-MRVPVSSYSA-N 0 0 181.239 0.240 20 30 ACEDRN N#CCCNC(=O)c1ccco1 48521401 171218497 /nfs/dbraw/zinc/21/84/97/171218497.db2.gz ZMRMPPCHOQPDEB-UHFFFAOYSA-N 0 0 164.164 0.923 20 30 ACEDRN N#Cc1nccc2c1CCN2 261507729 171220226 /nfs/dbraw/zinc/22/02/26/171220226.db2.gz LPPDDUMDJSVNAS-UHFFFAOYSA-N 0 0 145.165 0.921 20 30 ACEDRN C#C[C@@H](O)CNC(=O)OC(C)(C)C 261507102 171220479 /nfs/dbraw/zinc/22/04/79/171220479.db2.gz FGJPUKFCHBYWKB-SSDOTTSWSA-N 0 0 185.223 0.505 20 30 ACEDRN C#CCOC(=O)c1cncnc1 89224026 171224146 /nfs/dbraw/zinc/22/41/46/171224146.db2.gz VVAWOXDVRMMVKJ-UHFFFAOYSA-N 0 0 162.148 0.267 20 30 ACEDRN N#Cc1cnc(N)c(F)c1 149668685 344069476 /nfs/dbraw/zinc/06/94/76/344069476.db2.gz PXOJHQYYFBTYTR-UHFFFAOYSA-N 0 0 137.117 0.675 20 30 ACEDRN C#CCC[N@H+]1CCCC[C@@H]1C(=O)[O-] 35299412 171213524 /nfs/dbraw/zinc/21/35/24/171213524.db2.gz YBTVRNLAPTYKAZ-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN N#CCCNC(=O)c1cn[nH]c1 36166160 171213578 /nfs/dbraw/zinc/21/35/78/171213578.db2.gz JVIVOFCXAJDYAE-UHFFFAOYSA-N 0 0 164.168 0.053 20 30 ACEDRN C=CCNC(=O)N(C)CC 157034619 344099491 /nfs/dbraw/zinc/09/94/91/344099491.db2.gz RSVICVBICARLKV-UHFFFAOYSA-N 0 0 142.202 0.834 20 30 ACEDRN C[C@@H](CC#N)NCC(=O)N1CCCC1 157063427 344100038 /nfs/dbraw/zinc/10/00/38/344100038.db2.gz PRAZTDFOCCOVRA-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CCN(CC)C(=O)CN[C@H](C)CC#N 157066198 344100059 /nfs/dbraw/zinc/10/00/59/344100059.db2.gz KROVEIBREIJWEC-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CSCN1 157646593 344111485 /nfs/dbraw/zinc/11/14/85/344111485.db2.gz QJVGROMQXIVXCN-RNFRBKRXSA-N 0 0 186.280 0.340 20 30 ACEDRN CCN(CC)C(=O)CN[C@@H](C)CC#N 157066117 344100022 /nfs/dbraw/zinc/10/00/22/344100022.db2.gz KROVEIBREIJWEC-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CC[C@@H](CCO)NC(=O)[C@H](C)C#N 160118493 344158757 /nfs/dbraw/zinc/15/87/57/344158757.db2.gz FXVWLCOBJHZAPI-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCN(C)C(=O)c1cncc(F)c1 160151617 344158772 /nfs/dbraw/zinc/15/87/72/344158772.db2.gz SZEAPYMOAAYYGE-UHFFFAOYSA-N 0 0 192.193 0.926 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@H](C)OC 160573824 344170253 /nfs/dbraw/zinc/17/02/53/344170253.db2.gz KBFSODQEZHMTPK-CBAPKCEASA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@@H](C)OC 160573699 344170278 /nfs/dbraw/zinc/17/02/78/344170278.db2.gz KBFSODQEZHMTPK-VXNVDRBHSA-N 0 0 184.239 0.830 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1CCOC1 160577949 344170294 /nfs/dbraw/zinc/17/02/94/344170294.db2.gz DLQHDLMPFKPMHV-MRVPVSSYSA-N 0 0 182.223 0.098 20 30 ACEDRN CC#CCNC(=O)N1CCCC1 160574555 344170321 /nfs/dbraw/zinc/17/03/21/344170321.db2.gz WGDSYRKDTDAKJO-UHFFFAOYSA-N 0 0 166.224 0.815 20 30 ACEDRN CO[C@@H](C)C(=O)N1CCC(C#N)CC1 160570948 344170322 /nfs/dbraw/zinc/17/03/22/344170322.db2.gz YLAPMQFQIGECFF-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC#CCNC(=O)N[C@H]1CCOC1 160578082 344170331 /nfs/dbraw/zinc/17/03/31/344170331.db2.gz DLQHDLMPFKPMHV-QMMMGPOBSA-N 0 0 182.223 0.098 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@H](C)OC 160573953 344170337 /nfs/dbraw/zinc/17/03/37/344170337.db2.gz KBFSODQEZHMTPK-IONNQARKSA-N 0 0 184.239 0.830 20 30 ACEDRN CC#CCNC(=O)c1ncccc1O 160653972 344173234 /nfs/dbraw/zinc/17/32/34/344173234.db2.gz IVUKBJVWBZKQQB-UHFFFAOYSA-N 0 0 190.202 0.540 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H](C)OC 160598160 344171543 /nfs/dbraw/zinc/17/15/43/344171543.db2.gz URBSSNLZUHXWFA-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CO[C@H](C)C(=O)NCCCCC#N 160599823 344171544 /nfs/dbraw/zinc/17/15/44/344171544.db2.gz DCTQFWMEGZMMPN-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@@H](C)C(=O)N(C)[C@@H](C)CC#N 160600307 344171569 /nfs/dbraw/zinc/17/15/69/344171569.db2.gz OJEVPRRVKNKLSD-YUMQZZPRSA-N 0 0 184.239 0.782 20 30 ACEDRN C#CCCCn1nc(C)ccc1=O 161039124 344183908 /nfs/dbraw/zinc/18/39/08/344183908.db2.gz YTHCXGQVVFNPDZ-UHFFFAOYSA-N 0 0 176.219 0.965 20 30 ACEDRN C[C@H](N[C@H](C)CC#N)C(=O)NC1CC1 161845193 344199526 /nfs/dbraw/zinc/19/95/26/344199526.db2.gz ICLXTTNEFIWNHO-SFYZADRCSA-N 0 0 195.266 0.545 20 30 ACEDRN C#CCNC(=O)[C@H]1CO[C@@H](C)C1 162359814 344206899 /nfs/dbraw/zinc/20/68/99/344206899.db2.gz ZLGKTYNZAOYFQZ-JGVFFNPUSA-N 0 0 167.208 0.161 20 30 ACEDRN CC(C)OCC(=O)N[C@H](C)CC#N 162373295 344207076 /nfs/dbraw/zinc/20/70/76/344207076.db2.gz GMDCYVHDODJBKO-MRVPVSSYSA-N 0 0 184.239 0.830 20 30 ACEDRN CC(C)OCC(=O)N[C@@H](C)CC#N 162373179 344207077 /nfs/dbraw/zinc/20/70/77/344207077.db2.gz GMDCYVHDODJBKO-QMMMGPOBSA-N 0 0 184.239 0.830 20 30 ACEDRN CC#CCNc1c([N+](=O)[O-])ncn1C 162502701 344209118 /nfs/dbraw/zinc/20/91/18/344209118.db2.gz KLOOUFXCHVWAAO-UHFFFAOYSA-N 0 0 194.194 0.764 20 30 ACEDRN C[C@H](C#N)C(=O)NC(C)(C)CCO 163120057 344219905 /nfs/dbraw/zinc/21/99/05/344219905.db2.gz VQDWXULFZAIMJW-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)NC(C)(C)CCO 163119939 344219963 /nfs/dbraw/zinc/21/99/63/344219963.db2.gz VQDWXULFZAIMJW-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1nnc[nH]1 163788224 344230181 /nfs/dbraw/zinc/23/01/81/344230181.db2.gz PXHIMNICYXZGKL-UHFFFAOYSA-N 0 0 193.210 0.084 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1cn[nH]n1 163791952 344230188 /nfs/dbraw/zinc/23/01/88/344230188.db2.gz CYPYZNAQJLXNAT-UHFFFAOYSA-N 0 0 193.210 0.084 20 30 ACEDRN COC(=O)NCC(C)(C)C#N 163791595 344230243 /nfs/dbraw/zinc/23/02/43/344230243.db2.gz SRTOIQGTDWWRHI-UHFFFAOYSA-N 0 0 156.185 0.892 20 30 ACEDRN COCCC(=O)NCC(C)(C)C#N 163785686 344230281 /nfs/dbraw/zinc/23/02/81/344230281.db2.gz DJFHXQLTQVCNTK-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN CO[C@@H](C)CCC(=O)N(C)CC#N 164086501 344236345 /nfs/dbraw/zinc/23/63/45/344236345.db2.gz RHJRFERTGKGQIS-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN C[C@@H](O)CCN(C)C[C@@H](C)C#N 164072287 344236353 /nfs/dbraw/zinc/23/63/53/344236353.db2.gz PLTWJJFJGRWUQZ-DTWKUNHWSA-N 0 0 170.256 0.849 20 30 ACEDRN CO[C@@H](C)CN(C)CCC#N 164062343 344236371 /nfs/dbraw/zinc/23/63/71/344236371.db2.gz MMURMHIWSMRYOF-QMMMGPOBSA-N 0 0 156.229 0.867 20 30 ACEDRN C[C@H](O)CCN(C)C[C@@H](C)C#N 164072171 344236399 /nfs/dbraw/zinc/23/63/99/344236399.db2.gz PLTWJJFJGRWUQZ-IUCAKERBSA-N 0 0 170.256 0.849 20 30 ACEDRN Cc1nnc(N(C)CCC#N)nc1C 164473314 344245552 /nfs/dbraw/zinc/24/55/52/344245552.db2.gz BAAHDRQZYYZWQJ-UHFFFAOYSA-N 0 0 191.238 0.838 20 30 ACEDRN C#CCCNc1cc(N)ncn1 165106140 344258544 /nfs/dbraw/zinc/25/85/44/344258544.db2.gz NRICJOCUGPMHAG-UHFFFAOYSA-N 0 0 162.196 0.494 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cccnc1 165230200 344260018 /nfs/dbraw/zinc/26/00/18/344260018.db2.gz QDTFQTFFUFWPOU-MRVPVSSYSA-N 0 0 174.203 0.833 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnn(C)c1C 165223967 344260069 /nfs/dbraw/zinc/26/00/69/344260069.db2.gz FWZHEYMPQDWBLB-SSDOTTSWSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cccnc1 165230081 344260071 /nfs/dbraw/zinc/26/00/71/344260071.db2.gz QDTFQTFFUFWPOU-QMMMGPOBSA-N 0 0 174.203 0.833 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnns1 165227191 344260073 /nfs/dbraw/zinc/26/00/73/344260073.db2.gz DIFJGASTFWWFMJ-RXMQYKEDSA-N 0 0 181.220 0.290 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C)on1 165249587 344260551 /nfs/dbraw/zinc/26/05/51/344260551.db2.gz MCJCQNQTJZTDAS-ZCFIWIBFSA-N 0 0 178.191 0.735 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCO[C@@H]1C 165240745 344260580 /nfs/dbraw/zinc/26/05/80/344260580.db2.gz VGAQESDBXYIYLM-DJLDLDEBSA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCO[C@@H]1C 165240981 344260582 /nfs/dbraw/zinc/26/05/82/344260582.db2.gz VGAQESDBXYIYLM-YIZRAAEISA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccnn1C 165239703 344260636 /nfs/dbraw/zinc/26/06/36/344260636.db2.gz MMZWYZDYOLKLLM-ZETCQYMHSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnn(C)c1 165264069 344261043 /nfs/dbraw/zinc/26/10/43/344261043.db2.gz VXJVUMQQGLLPPD-ZETCQYMHSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@H](C)NC(=O)C1CCOCC1 165269162 344261124 /nfs/dbraw/zinc/26/11/24/344261124.db2.gz OXKHWWLKEVPNRE-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccn[nH]1 165280677 344261412 /nfs/dbraw/zinc/26/14/12/344261412.db2.gz FMFPZHQPCUNLGI-LURJTMIESA-N 0 0 163.180 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCSC1 165282139 344261520 /nfs/dbraw/zinc/26/15/20/344261520.db2.gz UQLIYKWHYWFJSN-JGVFFNPUSA-N 0 0 183.276 0.877 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc[nH]1 165289785 344261581 /nfs/dbraw/zinc/26/15/81/344261581.db2.gz YNKCTTGMLRBFDP-ZETCQYMHSA-N 0 0 162.192 0.766 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cscn1 165288816 344261585 /nfs/dbraw/zinc/26/15/85/344261585.db2.gz ONZBSVLFMFKZSG-LURJTMIESA-N 0 0 180.232 0.895 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCSC1 165282394 344261586 /nfs/dbraw/zinc/26/15/86/344261586.db2.gz UQLIYKWHYWFJSN-YUMQZZPRSA-N 0 0 183.276 0.877 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)C#N 165322644 344261882 /nfs/dbraw/zinc/26/18/82/344261882.db2.gz URBUFHACUDFTKU-SSDOTTSWSA-N 0 0 164.208 0.674 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)C#N 165322516 344261888 /nfs/dbraw/zinc/26/18/88/344261888.db2.gz URBUFHACUDFTKU-ZETCQYMHSA-N 0 0 164.208 0.674 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@H]1C 165310608 344261999 /nfs/dbraw/zinc/26/19/99/344261999.db2.gz WCBNTZTZYOAMGS-CSMHCCOUSA-N 0 0 151.209 0.780 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccon1 165316189 344261902 /nfs/dbraw/zinc/26/19/02/344261902.db2.gz LNALSJPQFRBWFI-ZCFIWIBFSA-N 0 0 164.164 0.426 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@H]([C@@H](C)O)C1 165848634 344271130 /nfs/dbraw/zinc/27/11/30/344271130.db2.gz RDYGBPXXYYSQDT-HLTSFMKQSA-N 0 0 196.250 0.375 20 30 ACEDRN C=CCOCCCC(N)=O 166140570 344275540 /nfs/dbraw/zinc/27/55/40/344275540.db2.gz ZIJZADIFAPFCKC-UHFFFAOYSA-N 0 0 143.186 0.455 20 30 ACEDRN C#C[C@H](C)NC(=O)c1snnc1C 167029089 344295360 /nfs/dbraw/zinc/29/53/60/344295360.db2.gz KIRUZHCTJDIATO-YFKPBYRVSA-N 0 0 195.247 0.598 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1snnc1C 167029198 344295364 /nfs/dbraw/zinc/29/53/64/344295364.db2.gz KIRUZHCTJDIATO-RXMQYKEDSA-N 0 0 195.247 0.598 20 30 ACEDRN CO[C@H](C)Cn1cnc(C#N)c1C#N 167544073 344307809 /nfs/dbraw/zinc/30/78/09/344307809.db2.gz PHUHSJZTGBAYQH-SSDOTTSWSA-N 0 0 190.206 0.661 20 30 ACEDRN CO[C@@H](C)Cn1cnc(C#N)c1C#N 167543976 344307960 /nfs/dbraw/zinc/30/79/60/344307960.db2.gz PHUHSJZTGBAYQH-ZETCQYMHSA-N 0 0 190.206 0.661 20 30 ACEDRN C#CC(=O)NCC1(CO)CCCC1 168790314 344337503 /nfs/dbraw/zinc/33/75/03/344337503.db2.gz NUNSUQRAODMTDV-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN CO[C@H]1CCN(C(=O)CC#N)C1 170517222 344354152 /nfs/dbraw/zinc/35/41/52/344354152.db2.gz NIYSUQGUFDNTIC-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN N#CC1CC[NH+](CCC(=O)[O-])CC1 202571866 344367247 /nfs/dbraw/zinc/36/72/47/344367247.db2.gz JWIIXVPPBFTJBG-UHFFFAOYSA-N 0 0 182.223 0.697 20 30 ACEDRN C=C1CCN(S(C)(=O)=O)CC1 202602791 344367251 /nfs/dbraw/zinc/36/72/51/344367251.db2.gz ZFDMAGXCFFQTBK-UHFFFAOYSA-N 0 0 175.253 0.598 20 30 ACEDRN C=C(C)Cn1cnc2c(N)ncnc21 207523357 344376162 /nfs/dbraw/zinc/37/61/62/344376162.db2.gz OVHIRTNYMRSCSB-UHFFFAOYSA-N 0 0 189.222 0.985 20 30 ACEDRN CNc1nccc(C#N)c1[N+](=O)[O-] 214673530 344382772 /nfs/dbraw/zinc/38/27/72/344382772.db2.gz JVIQXFNTURJVGJ-UHFFFAOYSA-N 0 0 178.151 0.903 20 30 ACEDRN C=CCN1CCCCS1(=O)=O 215020406 344385003 /nfs/dbraw/zinc/38/50/03/344385003.db2.gz QJQHFYCCQTUQOV-UHFFFAOYSA-N 0 0 175.253 0.598 20 30 ACEDRN N#Cc1c(N)n[nH]c1C(F)(F)F 217364327 344401286 /nfs/dbraw/zinc/40/12/86/344401286.db2.gz RFIIQPPDSFFCSM-UHFFFAOYSA-N 0 0 176.101 0.882 20 30 ACEDRN CCN(CC#N)C(=O)c1ccn(C)n1 218014355 344408922 /nfs/dbraw/zinc/40/89/22/344408922.db2.gz OEMHICFCLZQRDG-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN C[C@@H](C=O)C(=O)[C@@H]1CCOC1 217878515 344407535 /nfs/dbraw/zinc/40/75/35/344407535.db2.gz VFIXBUDHTYRKJD-NKWVEPMBSA-N 0 0 156.181 0.427 20 30 ACEDRN C[C@H](C=O)C(=O)[C@@H]1CCOC1 217878622 344407567 /nfs/dbraw/zinc/40/75/67/344407567.db2.gz VFIXBUDHTYRKJD-RNFRBKRXSA-N 0 0 156.181 0.427 20 30 ACEDRN C#CCNC(=O)NC1CCOCC1 218728301 344415196 /nfs/dbraw/zinc/41/51/96/344415196.db2.gz DILFZGUMVJQBTF-UHFFFAOYSA-N 0 0 182.223 0.098 20 30 ACEDRN COc1ncc(C#N)cc1N 218817066 344416769 /nfs/dbraw/zinc/41/67/69/344416769.db2.gz GDPXVQMXTBARCN-UHFFFAOYSA-N 0 0 149.153 0.544 20 30 ACEDRN CC[C@@H](O)CCNC(=O)CC#N 218854306 344417508 /nfs/dbraw/zinc/41/75/08/344417508.db2.gz RITVKPKZHAXNNA-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN N#Cc1cncnc1N1CCOCC1 219311393 344422621 /nfs/dbraw/zinc/42/26/21/344422621.db2.gz GWHZUKWGNSCYPC-UHFFFAOYSA-N 0 0 190.206 0.185 20 30 ACEDRN CC1(CO)CCN(C(=O)CC#N)CC1 219575728 344425618 /nfs/dbraw/zinc/42/56/18/344425618.db2.gz NWLPOEMHDCZFKK-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN C[C@H](C#N)CNC(=O)Cn1cccn1 225759839 344486127 /nfs/dbraw/zinc/48/61/27/344486127.db2.gz XCMPSEAMCIFUBU-MRVPVSSYSA-N 0 0 192.222 0.159 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cnccn1 225467596 344481666 /nfs/dbraw/zinc/48/16/66/344481666.db2.gz HEGJYDZLQDEDLH-ZETCQYMHSA-N 0 0 190.206 0.366 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc(=O)[nH]c1 226230819 344495707 /nfs/dbraw/zinc/49/57/07/344495707.db2.gz UEZWZBWAGMAKHR-LURJTMIESA-N 0 0 191.190 0.017 20 30 ACEDRN C[C@H]1CCN(C(=O)[C@H](C)C#N)[C@H]1CO 226325356 344499388 /nfs/dbraw/zinc/49/93/88/344499388.db2.gz NGEJMVZBFKQOLX-YIZRAAEISA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@@](C)(CCO)NC(=O)[C@H](C)C#N 226522352 344505590 /nfs/dbraw/zinc/50/55/90/344505590.db2.gz KZKAEFJIXSISQW-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@](C)(CCO)NC(=O)[C@@H](C)C#N 226522338 344505642 /nfs/dbraw/zinc/50/56/42/344505642.db2.gz KZKAEFJIXSISQW-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](C#N)C(=O)NC(C)(C)CO 226517873 344505665 /nfs/dbraw/zinc/50/56/65/344505665.db2.gz QFMSZYOAYYVYQN-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@@H](C#N)C(=O)NC(C)(C)CO 226517865 344505687 /nfs/dbraw/zinc/50/56/87/344505687.db2.gz QFMSZYOAYYVYQN-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@](C)(CCO)NC(=O)[C@H](C)C#N 226522356 344505693 /nfs/dbraw/zinc/50/56/93/344505693.db2.gz KZKAEFJIXSISQW-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cn(C)cn1 227213602 344525545 /nfs/dbraw/zinc/52/55/45/344525545.db2.gz IWLWYLVEUDUEFV-LURJTMIESA-N 0 0 178.195 0.062 20 30 ACEDRN CCCOCC(=O)N[C@@H](C)CC#N 227421313 344530473 /nfs/dbraw/zinc/53/04/73/344530473.db2.gz AONORCQXLJCCDL-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN C[C@@H](CC#N)NC(=O)Cn1cccn1 227421605 344530484 /nfs/dbraw/zinc/53/04/84/344530484.db2.gz FGGNORXPAQQWJR-QMMMGPOBSA-N 0 0 192.222 0.301 20 30 ACEDRN C[C@H](C(=O)N(C)CC#N)n1cccn1 227422321 344530489 /nfs/dbraw/zinc/53/04/89/344530489.db2.gz KTCPIKJLELBOOY-MRVPVSSYSA-N 0 0 192.222 0.426 20 30 ACEDRN CCCOCC(=O)N(C)CC#N 227422246 344530524 /nfs/dbraw/zinc/53/05/24/344530524.db2.gz LOCUOFRKFOWSIV-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN C[C@H](CC#N)NC(=O)Cn1cccn1 227421613 344530528 /nfs/dbraw/zinc/53/05/28/344530528.db2.gz FGGNORXPAQQWJR-MRVPVSSYSA-N 0 0 192.222 0.301 20 30 ACEDRN CCCOCC(=O)N[C@H](C)CC#N 227421319 344530529 /nfs/dbraw/zinc/53/05/29/344530529.db2.gz AONORCQXLJCCDL-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CN(CC#N)C(=O)c1ccnc(F)c1 227422214 344530539 /nfs/dbraw/zinc/53/05/39/344530539.db2.gz MCHOJKAUIAXSBT-UHFFFAOYSA-N 0 0 193.181 0.816 20 30 ACEDRN CN(CC#N)C(=O)c1cncs1 227422268 344530466 /nfs/dbraw/zinc/53/04/66/344530466.db2.gz KXLLLMORVFPLQS-UHFFFAOYSA-N 0 0 181.220 0.739 20 30 ACEDRN C[C@@H](O)CCC[NH2+]CCC#N 227723850 344545663 /nfs/dbraw/zinc/54/56/63/344545663.db2.gz XMIXVNVILGUQCD-MRVPVSSYSA-N 0 0 156.229 0.651 20 30 ACEDRN CC#CCN[C@@H](C(=O)OC)C1CC1 227771542 344547170 /nfs/dbraw/zinc/54/71/70/344547170.db2.gz ALNZBLVQVLSIML-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN N#CCCNCC(F)(F)CO 228757640 344567876 /nfs/dbraw/zinc/56/78/76/344567876.db2.gz YOMYQSRCLCXILB-UHFFFAOYSA-N 0 0 164.155 0.117 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)CC#N)CCO1 229013982 344579961 /nfs/dbraw/zinc/57/99/61/344579961.db2.gz BDVWEMQQJQOFFZ-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cccc(F)n1 229394771 344593792 /nfs/dbraw/zinc/59/37/92/344593792.db2.gz COCZKEPNLQABDE-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@]1(C)CCOC1 229465253 344596743 /nfs/dbraw/zinc/59/67/43/344596743.db2.gz XGDMDKHVMDYHPW-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccn(C)n1 229523707 344600672 /nfs/dbraw/zinc/60/06/72/344600672.db2.gz PRGAGFKRIRACGC-ZETCQYMHSA-N 0 0 177.207 0.172 20 30 ACEDRN N#CCCNC(=O)c1cncnc1 229805068 344616338 /nfs/dbraw/zinc/61/63/38/344616338.db2.gz WKVQTNJGVLTKET-UHFFFAOYSA-N 0 0 176.179 0.120 20 30 ACEDRN C#C[C@H](CCC)NC(N)=O 229897529 344619187 /nfs/dbraw/zinc/61/91/87/344619187.db2.gz QFKSYFYPLPQASY-ZCFIWIBFSA-N 0 0 140.186 0.457 20 30 ACEDRN C#C[C@@H](CCC)NC(N)=O 229897524 344619242 /nfs/dbraw/zinc/61/92/42/344619242.db2.gz QFKSYFYPLPQASY-LURJTMIESA-N 0 0 140.186 0.457 20 30 ACEDRN C#C[C@H](CCC)NC(=O)NC 229897503 344619297 /nfs/dbraw/zinc/61/92/97/344619297.db2.gz IHPJBEXZAFAKPJ-SSDOTTSWSA-N 0 0 154.213 0.717 20 30 ACEDRN N#CCCCNC(=O)c1cnccn1 230074687 344625751 /nfs/dbraw/zinc/62/57/51/344625751.db2.gz FLLMRZXSQNHWEO-UHFFFAOYSA-N 0 0 190.206 0.510 20 30 ACEDRN N#CCCCNC(=O)Cn1cccn1 230075010 344625785 /nfs/dbraw/zinc/62/57/85/344625785.db2.gz VBUOBENUCQVHCI-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN CCN(CCC#N)C(=O)C(C)(C)O 230103093 344626241 /nfs/dbraw/zinc/62/62/41/344626241.db2.gz VBYGUYSYSZIFOU-UHFFFAOYSA-N 0 0 184.239 0.519 20 30 ACEDRN C=CCNC(=O)C(C)(C)O 230100534 344626256 /nfs/dbraw/zinc/62/62/56/344626256.db2.gz OTHLPQKEQLXAOF-UHFFFAOYSA-N 0 0 143.186 0.060 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)C(C)(C)O 230102320 344626265 /nfs/dbraw/zinc/62/62/65/344626265.db2.gz WTSFCELKKJAUFQ-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)C(C)(C)O 230102328 344626304 /nfs/dbraw/zinc/62/63/04/344626304.db2.gz WTSFCELKKJAUFQ-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@]1(C)CCO[C@@H]1C 230179044 344628007 /nfs/dbraw/zinc/62/80/07/344628007.db2.gz LMHIXSFCIDRMDJ-NQMVMOMDSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@]1(C)CCO[C@@H]1C 230179034 344628109 /nfs/dbraw/zinc/62/81/09/344628109.db2.gz LMHIXSFCIDRMDJ-MRTMQBJTSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](CO)CCCNC(=O)[C@H](C)C#N 230271178 344630287 /nfs/dbraw/zinc/63/02/87/344630287.db2.gz CBXCMRGOWYXRET-RKDXNWHRSA-N 0 0 198.266 0.671 20 30 ACEDRN CN(CCC#N)Cc1cn(C)nn1 230351361 344631316 /nfs/dbraw/zinc/63/13/16/344631316.db2.gz PPUOBIITQJFTDN-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1cn(C)nn1 230351373 344631319 /nfs/dbraw/zinc/63/13/19/344631319.db2.gz BQYFSXWGHRUIRT-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN Cn1cnc(C(=O)NCCCC#N)c1 230177028 344628173 /nfs/dbraw/zinc/62/81/73/344628173.db2.gz DPSFULAPURBNHO-UHFFFAOYSA-N 0 0 192.222 0.454 20 30 ACEDRN C#CC(=O)N1CCC[C@@](C)(O)CC1 230367575 344631979 /nfs/dbraw/zinc/63/19/79/344631979.db2.gz QNRXZQQYLDDUKS-SNVBAGLBSA-N 0 0 181.235 0.383 20 30 ACEDRN CC(C)[C@@H](CCO)NCC#N 231040895 344647850 /nfs/dbraw/zinc/64/78/50/344647850.db2.gz NWCRLBDYQHRKIJ-MRVPVSSYSA-N 0 0 156.229 0.507 20 30 ACEDRN CC(C)[C@H](CCO)NC(=O)CC#N 231142413 344648749 /nfs/dbraw/zinc/64/87/49/344648749.db2.gz PRDDNGZYGLBRBM-QMMMGPOBSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1cncnc1 231902023 344664101 /nfs/dbraw/zinc/66/41/01/344664101.db2.gz XKUGGQDJWDMYKD-LURJTMIESA-N 0 0 176.179 0.575 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1cncnc1 231902025 344664106 /nfs/dbraw/zinc/66/41/06/344664106.db2.gz XKUGGQDJWDMYKD-ZCFIWIBFSA-N 0 0 176.179 0.575 20 30 ACEDRN C[C@H]1CC[C@@H](Cn2cnc(C#N)n2)O1 232044792 344670685 /nfs/dbraw/zinc/67/06/85/344670685.db2.gz UENVGSRWWYKQHF-YUMQZZPRSA-N 0 0 192.222 0.717 20 30 ACEDRN CC#CCNC(=O)C(F)F 232469757 344679450 /nfs/dbraw/zinc/67/94/50/344679450.db2.gz MJJNUFATHCBASG-UHFFFAOYSA-N 0 0 147.124 0.391 20 30 ACEDRN CC#CC(=O)N1CC[C@H](C)[C@@H]1CO 232597906 344685194 /nfs/dbraw/zinc/68/51/94/344685194.db2.gz NVMIGLAVNYFQFC-IUCAKERBSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N1CC[C@H](C)[C@H]1CO 232598089 344685220 /nfs/dbraw/zinc/68/52/20/344685220.db2.gz NVMIGLAVNYFQFC-DTWKUNHWSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](C)[C@H]1CO 232596022 344685267 /nfs/dbraw/zinc/68/52/67/344685267.db2.gz NVMIGLAVNYFQFC-RKDXNWHRSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](C)[C@@H]1CO 232595842 344685279 /nfs/dbraw/zinc/68/52/79/344685279.db2.gz NVMIGLAVNYFQFC-BDAKNGLRSA-N 0 0 181.235 0.239 20 30 ACEDRN C=CCCN1C(=O)CNC1=O 232596808 344685285 /nfs/dbraw/zinc/68/52/85/344685285.db2.gz SHXDGVBNVJOOST-UHFFFAOYSA-N 0 0 154.169 0.114 20 30 ACEDRN CC#CC(=O)NC(C)(C)CCO 232607961 344685626 /nfs/dbraw/zinc/68/56/26/344685626.db2.gz XDNGHYCQHVGHCN-UHFFFAOYSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC(=O)NCC1(O)CCC1 232611562 344685631 /nfs/dbraw/zinc/68/56/31/344685631.db2.gz RZSAPVPCZKWOPM-UHFFFAOYSA-N 0 0 167.208 0.041 20 30 ACEDRN CC#CC(=O)NC1(CO)CCCC1 232609017 344685700 /nfs/dbraw/zinc/68/57/00/344685700.db2.gz OUYVMSXXHLJYLV-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN CC#CC(=O)NCC1(O)CCCC1 232611615 344685703 /nfs/dbraw/zinc/68/57/03/344685703.db2.gz SPYAEQFVDWTJNS-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN CC#CC(=O)NCc1c[nH]nc1C 232620676 344685820 /nfs/dbraw/zinc/68/58/20/344685820.db2.gz MTWWHODHBPNCBB-UHFFFAOYSA-N 0 0 177.207 0.358 20 30 ACEDRN CC#CC(=O)NCc1c[nH]cn1 232620631 344685834 /nfs/dbraw/zinc/68/58/34/344685834.db2.gz DFFXPFNDPZMAOZ-UHFFFAOYSA-N 0 0 163.180 0.049 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCCC[C@H]1O 232627979 344686270 /nfs/dbraw/zinc/68/62/70/344686270.db2.gz IESYZFSWJMTYOV-RKDXNWHRSA-N 0 0 181.235 0.429 20 30 ACEDRN CC#CC(=O)N[C@@H]1C[C@@H](O)C1(C)C 232629406 344686284 /nfs/dbraw/zinc/68/62/84/344686284.db2.gz QHTISJLJLLUDAU-HTQZYQBOSA-N 0 0 181.235 0.285 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1nc[nH]n1 232624894 344686286 /nfs/dbraw/zinc/68/62/86/344686286.db2.gz YYPPPWNXTDOECA-LURJTMIESA-N 0 0 178.195 0.005 20 30 ACEDRN CC#CC(=O)N[C@@H]1C[C@H](O)C1(C)C 232629522 344686326 /nfs/dbraw/zinc/68/63/26/344686326.db2.gz QHTISJLJLLUDAU-SFYZADRCSA-N 0 0 181.235 0.285 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCCCCO 233956237 344708546 /nfs/dbraw/zinc/70/85/46/344708546.db2.gz LLQSLEWWLQRUFR-JTQLQIEISA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@H](OC)C1 233996850 344709912 /nfs/dbraw/zinc/70/99/12/344709912.db2.gz JRRLTDRSOSCJNV-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)NC(C)(C)CO 233997293 344709971 /nfs/dbraw/zinc/70/99/71/344709971.db2.gz IWZWJGQLBIKJJS-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(OC)C(=O)NO 234119914 344712954 /nfs/dbraw/zinc/71/29/54/344712954.db2.gz ZAIMEIGFPIQYBE-LURJTMIESA-N 0 0 147.174 0.307 20 30 ACEDRN CCOc1ncc(C#N)cc1N 233786928 344704425 /nfs/dbraw/zinc/70/44/25/344704425.db2.gz ZWOBJPXSCKPXDN-UHFFFAOYSA-N 0 0 163.180 0.934 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@@](C)(O)C1 233830301 344704914 /nfs/dbraw/zinc/70/49/14/344704914.db2.gz PBYOQQURUCGMRF-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN COC1(CC(=O)NCC#N)CCC1 234583156 344723238 /nfs/dbraw/zinc/72/32/38/344723238.db2.gz UKDNJHFTTACNIZ-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN COC[C@@H](CNCCC#N)OC 234786426 344727588 /nfs/dbraw/zinc/72/75/88/344727588.db2.gz LVJKSMBKYDWMJU-MRVPVSSYSA-N 0 0 172.228 0.151 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)Cn1cccn1 235073960 344732553 /nfs/dbraw/zinc/73/25/53/344732553.db2.gz JJOJETJBYMKLNN-QMMMGPOBSA-N 0 0 192.222 0.254 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(F)F 235208359 344735446 /nfs/dbraw/zinc/73/54/46/344735446.db2.gz WLTBTZVRUGKNEA-SCSAIBSYSA-N 0 0 147.124 0.389 20 30 ACEDRN COc1cc(C#N)cc(OCCO)c1 234822951 344728844 /nfs/dbraw/zinc/72/88/44/344728844.db2.gz VNGFYAJNZMQFQD-UHFFFAOYSA-N 0 0 193.202 0.938 20 30 ACEDRN C#CC[N@H+]1CCC[C@@H](C)[C@@H]1C(=O)[O-] 235284923 344740394 /nfs/dbraw/zinc/74/03/94/344740394.db2.gz ZISXJIIZLFYPOR-RKDXNWHRSA-N 0 0 181.235 0.805 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)Cn1cccn1 235422453 344748867 /nfs/dbraw/zinc/74/88/67/344748867.db2.gz JJOJETJBYMKLNN-MRVPVSSYSA-N 0 0 192.222 0.254 20 30 ACEDRN N#CCCNCCOCC(F)F 236134695 344775041 /nfs/dbraw/zinc/77/50/41/344775041.db2.gz OIVMUYUPUYQDNX-UHFFFAOYSA-N 0 0 178.182 0.771 20 30 ACEDRN N#C[C@@H]1CN(C(=O)C(F)F)CCO1 236130709 344775085 /nfs/dbraw/zinc/77/50/85/344775085.db2.gz DAUHOHKIOSOLHT-RXMQYKEDSA-N 0 0 190.149 0.002 20 30 ACEDRN N#CCNC(=O)[C@@H]1[C@H]2CCC[C@H]21 251101193 190613766 /nfs/dbraw/zinc/61/37/66/190613766.db2.gz JYFUTORMJVTHPV-JIGDXULJSA-N 0 0 164.208 0.672 20 30 ACEDRN N#CCC(=O)NCC(F)(F)C(F)F 236205314 344777367 /nfs/dbraw/zinc/77/73/67/344777367.db2.gz FIMMTRGOHCALTR-UHFFFAOYSA-N 0 0 198.119 0.917 20 30 ACEDRN Cc1cc(=O)c(C#N)c2n1CCC2 238448335 344807179 /nfs/dbraw/zinc/80/71/79/344807179.db2.gz LYTMXBMSTRPHAF-UHFFFAOYSA-N 0 0 174.203 0.975 20 30 in-vitro ACEDRN N#CC[C@H]1CCCN(CC(N)=O)C1 238543542 344812137 /nfs/dbraw/zinc/81/21/37/344812137.db2.gz IYRGRZYTPOHNLR-MRVPVSSYSA-N 0 0 181.239 0.097 20 30 ACEDRN N#Cc1cnn2ccc(N)cc12 238646179 344817095 /nfs/dbraw/zinc/81/70/95/344817095.db2.gz ALSQASLHRJSATJ-UHFFFAOYSA-N 0 0 158.164 0.788 20 30 ACEDRN N#CCNC(=O)c1ncccc1O 238728374 344822578 /nfs/dbraw/zinc/82/25/78/344822578.db2.gz NAZCBPIMDLFGOL-UHFFFAOYSA-N 0 0 177.163 0.041 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CCCC[C@H]1O 251037074 344844743 /nfs/dbraw/zinc/84/47/43/344844743.db2.gz MWDQHQMUUPXWIU-IWSPIJDZSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@@H](O)CN(C)C[C@H](C)C#N 251043894 344845262 /nfs/dbraw/zinc/84/52/62/344845262.db2.gz DHDOQGNAYKUUQU-RKDXNWHRSA-N 0 0 170.256 0.849 20 30 ACEDRN CC[C@H](O)CN(C)C[C@H](C)C#N 251043891 344845277 /nfs/dbraw/zinc/84/52/77/344845277.db2.gz DHDOQGNAYKUUQU-BDAKNGLRSA-N 0 0 170.256 0.849 20 30 ACEDRN C[C@@H](C#N)CN(C)[C@H](C)C(=O)N(C)C 251155329 344848227 /nfs/dbraw/zinc/84/82/27/344848227.db2.gz YYMNCOAWYYNGNG-DTWKUNHWSA-N 0 0 197.282 0.555 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CC[C@H](O)CC1 252706941 344909720 /nfs/dbraw/zinc/90/97/20/344909720.db2.gz VOKQXJVZEXQXEL-IWSPIJDZSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H](O)CCN(C)C[C@H](C)C#N 252873359 344917343 /nfs/dbraw/zinc/91/73/43/344917343.db2.gz PLTWJJFJGRWUQZ-BDAKNGLRSA-N 0 0 170.256 0.849 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1cnn(C)n1 253393442 344933698 /nfs/dbraw/zinc/93/36/98/344933698.db2.gz JEWQXAXINHAAPQ-MRVPVSSYSA-N 0 0 193.254 0.407 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CO[C@H](C)C1 253368381 344933773 /nfs/dbraw/zinc/93/37/73/344933773.db2.gz XSVSDAGOOYVEMD-HLTSFMKQSA-N 0 0 196.250 0.687 20 30 ACEDRN N#Cc1cc(NC2CC2)ncn1 258932492 344946369 /nfs/dbraw/zinc/94/63/69/344946369.db2.gz JXBNVERNZZCBOZ-UHFFFAOYSA-N 0 0 160.180 0.923 20 30 ACEDRN Cc1noc(C)c1C(=O)N[C@@H](C)C#N 259350065 344948668 /nfs/dbraw/zinc/94/86/68/344948668.db2.gz HXGFZCCZYPRSMD-YFKPBYRVSA-N 0 0 193.206 0.933 20 30 ACEDRN Cc1c[nH]nc1C(=O)N[C@@H](C)CC#N 259576928 344949541 /nfs/dbraw/zinc/94/95/41/344949541.db2.gz DZTQRVCGFYFGKU-ZETCQYMHSA-N 0 0 192.222 0.750 20 30 ACEDRN N#C[C@@H]1CN(Cc2cc[nH]n2)CCO1 259747125 344950480 /nfs/dbraw/zinc/95/04/80/344950480.db2.gz PMUSLYLCNQMIGN-SECBINFHSA-N 0 0 192.222 0.134 20 30 ACEDRN Cc1cc(CC(=O)N(C)CC#N)[nH]n1 259840847 344951155 /nfs/dbraw/zinc/95/11/55/344951155.db2.gz FJTZMVCUFSMZOD-UHFFFAOYSA-N 0 0 192.222 0.243 20 30 ACEDRN N#CC1CN(C(=O)C2CCC2)C1 260094524 344952129 /nfs/dbraw/zinc/95/21/29/344952129.db2.gz NAYYXLBZTVCANH-UHFFFAOYSA-N 0 0 164.208 0.768 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCCCO2)C1 260018426 344952155 /nfs/dbraw/zinc/95/21/55/344952155.db2.gz JSFSQJMDMHEOIV-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN N#C[C@H]1COCCN1C[C@@H]1CCOC1 260035693 344952183 /nfs/dbraw/zinc/95/21/83/344952183.db2.gz NIRAJMNIZNMCJI-UWVGGRQHSA-N 0 0 196.250 0.247 20 30 ACEDRN C#CC[N@H+]1CCC[C@H](C)[C@H]1C(=O)[O-] 300229763 344971670 /nfs/dbraw/zinc/97/16/70/344971670.db2.gz ZISXJIIZLFYPOR-IUCAKERBSA-N 0 0 181.235 0.805 20 30 ACEDRN CO[C@@H]1CCN(C(=O)CC#N)[C@@H](C)C1 300875299 345008154 /nfs/dbraw/zinc/00/81/54/345008154.db2.gz KOJVJNIWSSKRDP-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN CC(C)[C@@H](O)CN1CCO[C@@H](C#N)C1 300903589 345011195 /nfs/dbraw/zinc/01/11/95/345011195.db2.gz QMZQSKNAUIGBRT-UWVGGRQHSA-N 0 0 198.266 0.228 20 30 ACEDRN CC(C)[C@@H](O)CN(C)CCC#N 300926151 345014321 /nfs/dbraw/zinc/01/43/21/345014321.db2.gz VDWKDRLMMPOUIP-VIFPVBQESA-N 0 0 170.256 0.849 20 30 ACEDRN CC(C)[C@@H](O)CN1CCO[C@H](C#N)C1 300903593 345011210 /nfs/dbraw/zinc/01/12/10/345011210.db2.gz QMZQSKNAUIGBRT-ZJUUUORDSA-N 0 0 198.266 0.228 20 30 ACEDRN CC(C)[C@H](O)CN1CCO[C@H](C#N)C1 300903588 345011240 /nfs/dbraw/zinc/01/12/40/345011240.db2.gz QMZQSKNAUIGBRT-NXEZZACHSA-N 0 0 198.266 0.228 20 30 ACEDRN C#C[C@H](NC(=O)NC)C(C)C 300905706 345011830 /nfs/dbraw/zinc/01/18/30/345011830.db2.gz LIRZSCNVDZXTCM-ZETCQYMHSA-N 0 0 154.213 0.573 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCO[C@H](C)C1 301019749 345027661 /nfs/dbraw/zinc/02/76/61/345027661.db2.gz JPKNIZLGQMVXHU-RKDXNWHRSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCO[C@H](C)C1 301019746 345027669 /nfs/dbraw/zinc/02/76/69/345027669.db2.gz JPKNIZLGQMVXHU-BDAKNGLRSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@H](Sc1nc[nH]n1)C(=O)OC 301020468 345027682 /nfs/dbraw/zinc/02/76/82/345027682.db2.gz NJMNRHXOJFNYFC-YFKPBYRVSA-N 0 0 199.235 0.624 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCO[C@@H](C)C1 301019748 345027683 /nfs/dbraw/zinc/02/76/83/345027683.db2.gz JPKNIZLGQMVXHU-IUCAKERBSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@@H](Sc1nc[nH]n1)C(=O)OC 301020467 345027684 /nfs/dbraw/zinc/02/76/84/345027684.db2.gz NJMNRHXOJFNYFC-RXMQYKEDSA-N 0 0 199.235 0.624 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCO[C@@H](C)C1 301019747 345027696 /nfs/dbraw/zinc/02/76/96/345027696.db2.gz JPKNIZLGQMVXHU-DTWKUNHWSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCC[C@@H](O)C1 301019695 345027700 /nfs/dbraw/zinc/02/77/00/345027700.db2.gz JNMVNARPPJLPAF-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)CCC#N 301043583 345032832 /nfs/dbraw/zinc/03/28/32/345032832.db2.gz LPLVIIXNUNWPJP-QMMMGPOBSA-N 0 0 182.223 0.559 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)CCC#N 301043582 345033018 /nfs/dbraw/zinc/03/30/18/345033018.db2.gz LPLVIIXNUNWPJP-MRVPVSSYSA-N 0 0 182.223 0.559 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@](C)(O)C1 301046412 345033600 /nfs/dbraw/zinc/03/36/00/345033600.db2.gz OSNOZYJRKJTLJL-PSASIEDQSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@](C)(O)C1 301046415 345033684 /nfs/dbraw/zinc/03/36/84/345033684.db2.gz OSNOZYJRKJTLJL-WPRPVWTQSA-N 0 0 199.250 0.472 20 30 ACEDRN CC#CC(=O)NCc1nccn1C 306153246 345043869 /nfs/dbraw/zinc/04/38/69/345043869.db2.gz IZGREBQHZVEJEP-UHFFFAOYSA-N 0 0 177.207 0.060 20 30 ACEDRN C#CC(=O)Nc1ncc(COC)s1 306168537 345059815 /nfs/dbraw/zinc/05/98/15/345059815.db2.gz WDTWUQVIVZLMBF-UHFFFAOYSA-N 0 0 196.231 0.861 20 30 ACEDRN N#CC1(NC(=O)c2cscn2)CC1 306169027 345060385 /nfs/dbraw/zinc/06/03/85/345060385.db2.gz JSPYWVORMJVBDA-UHFFFAOYSA-N 0 0 193.231 0.929 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1cccnc1 306171622 345063286 /nfs/dbraw/zinc/06/32/86/345063286.db2.gz KMAANDQTHQGVOU-QMMMGPOBSA-N 0 0 174.203 0.892 20 30 ACEDRN C#C[C@H](C)NC(=O)C1=COCC1 306175363 345066079 /nfs/dbraw/zinc/06/60/79/345066079.db2.gz VJVHLEGKLDGDRR-ZETCQYMHSA-N 0 0 165.192 0.429 20 30 ACEDRN O=C(NCC#CCO)c1ccsc1 306177759 345068481 /nfs/dbraw/zinc/06/84/81/345068481.db2.gz OQBLWTCNBUEJLJ-UHFFFAOYSA-N 0 0 195.243 0.474 20 30 ACEDRN N#CCC1CCN(C(=O)CO)CC1 306192220 345082427 /nfs/dbraw/zinc/08/24/27/345082427.db2.gz IWBYENYGQBUSDE-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN N#Cc1ccc(N[C@@H]2CC[C@H]2O)cn1 306215823 345106911 /nfs/dbraw/zinc/10/69/11/345106911.db2.gz BKQQRHMWGUCDLK-NXEZZACHSA-N 0 0 189.218 0.888 20 30 ACEDRN Cc1[nH]ccc1C(=O)N(C)CC#N 306232056 345125883 /nfs/dbraw/zinc/12/58/83/345125883.db2.gz KNDCVTACKWMMIE-UHFFFAOYSA-N 0 0 177.207 0.919 20 30 ACEDRN C[C@@H]1CN(CCC#N)C[C@@H]1O 306232680 345125898 /nfs/dbraw/zinc/12/58/98/345125898.db2.gz AMZVWFRWZHCEFW-SFYZADRCSA-N 0 0 154.213 0.213 20 30 ACEDRN O=C(NO)[C@@H]1CCCc2c[nH]nc21 306232606 345126057 /nfs/dbraw/zinc/12/60/57/345126057.db2.gz MIPDTYQHNBPJOK-ZCFIWIBFSA-N 0 0 181.195 0.335 20 30 ACEDRN CC[C@@H](F)CN1CCO[C@@H](C#N)C1 306233065 345126665 /nfs/dbraw/zinc/12/66/65/345126665.db2.gz MPPAAAYNUDPBQW-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN O=C(NO)c1ccc2cc[nH]c2n1 306234000 345127195 /nfs/dbraw/zinc/12/71/95/345127195.db2.gz NDDQTMKDVIHWFI-UHFFFAOYSA-N 0 0 177.163 0.682 20 30 ACEDRN C=CCN(C)c1cc(C#N)ncn1 306239199 345132046 /nfs/dbraw/zinc/13/20/46/345132046.db2.gz JKSQTEGCYQKYSZ-UHFFFAOYSA-N 0 0 174.207 0.970 20 30 ACEDRN C#CCN1CC[C@@H](C)C[C@H]1C(N)=O 306257691 345149004 /nfs/dbraw/zinc/14/90/04/345149004.db2.gz QRDCBGLQTKQQEQ-BDAKNGLRSA-N 0 0 180.251 0.205 20 30 ACEDRN C#CCNC(=O)c1cc(C)n[nH]1 306259505 345149709 /nfs/dbraw/zinc/14/97/09/345149709.db2.gz JGXWNNHMQZMDTG-UHFFFAOYSA-N 0 0 163.180 0.081 20 30 ACEDRN N#Cc1ccc(C(=O)N2CCC2)nc1 306263893 345154310 /nfs/dbraw/zinc/15/43/10/345154310.db2.gz ZGWIEZXPOWKRMM-UHFFFAOYSA-N 0 0 187.202 0.799 20 30 ACEDRN C#CCNc1cc(C)nc(CO)n1 306264147 345154321 /nfs/dbraw/zinc/15/43/21/345154321.db2.gz ZUWQYQLLEQKYEN-UHFFFAOYSA-N 0 0 177.207 0.322 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnc[nH]1 306265937 345155499 /nfs/dbraw/zinc/15/54/99/345155499.db2.gz BMNUYHZMNCTPSX-LURJTMIESA-N 0 0 163.180 0.161 20 30 ACEDRN CC#CC(=O)N1C[C@H](C)OC[C@@H]1C 306275529 345162779 /nfs/dbraw/zinc/16/27/79/345162779.db2.gz KSPIFCYTHFGDQJ-IUCAKERBSA-N 0 0 181.235 0.646 20 30 ACEDRN C[C@@H](C#N)CNC1CSC1 306276100 345163486 /nfs/dbraw/zinc/16/34/86/345163486.db2.gz GVGDWAWMNNRYNR-LURJTMIESA-N 0 0 156.254 0.851 20 30 ACEDRN N#CCNC(=O)c1ccc[nH]c1=S 306275937 345163493 /nfs/dbraw/zinc/16/34/93/345163493.db2.gz DFMHAYCZKHFCSJ-UHFFFAOYSA-N 0 0 193.231 0.624 20 30 ACEDRN COC[C@@H](C)N1CC[C@](F)(C#N)C1 306287961 345170674 /nfs/dbraw/zinc/17/06/74/345170674.db2.gz LVZYUWOISWDSEE-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN COC[C@@H](C)N1CC[C@@](F)(C#N)C1 306287964 345170675 /nfs/dbraw/zinc/17/06/75/345170675.db2.gz LVZYUWOISWDSEE-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN COC[C@H](C)N1CC[C@](F)(C#N)C1 306287963 345170722 /nfs/dbraw/zinc/17/07/22/345170722.db2.gz LVZYUWOISWDSEE-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN COC(=O)[C@@H](C)N1CC(C)(C#N)C1 306287799 345170728 /nfs/dbraw/zinc/17/07/28/345170728.db2.gz LRHYKPNBSNJLJT-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN COC[C@H](C)N1CC[C@@](F)(C#N)C1 306287962 345170759 /nfs/dbraw/zinc/17/07/59/345170759.db2.gz LVZYUWOISWDSEE-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@@H]1CCCOC1 306291044 345172773 /nfs/dbraw/zinc/17/27/73/345172773.db2.gz RUXFMBWJSUHTLO-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@H]1CCCO1 306292304 345174162 /nfs/dbraw/zinc/17/41/62/345174162.db2.gz SEUGMGKYUWDEDD-BQBZGAKWSA-N 0 0 169.180 0.621 20 30 ACEDRN CC#CC(=O)N[C@H]1CCO[C@@H](C)C1 306302924 345182964 /nfs/dbraw/zinc/18/29/64/345182964.db2.gz AQZMSEYUXHBHBO-IUCAKERBSA-N 0 0 181.235 0.693 20 30 ACEDRN O=C(NO)c1n[nH]c2c1CCCC2 306306369 345186280 /nfs/dbraw/zinc/18/62/80/345186280.db2.gz FAOZXZMMSQRVNV-UHFFFAOYSA-N 0 0 181.195 0.408 20 30 ACEDRN N#Cc1nccc(N[C@H]2CCOC2)n1 306335324 345211104 /nfs/dbraw/zinc/21/11/04/345211104.db2.gz GOALWRCWJPKWGY-ZETCQYMHSA-N 0 0 190.206 0.549 20 30 ACEDRN C#CCNC(=O)c1cc(C)sn1 306339676 345214816 /nfs/dbraw/zinc/21/48/16/345214816.db2.gz VVQPRGJLWSUZMW-UHFFFAOYSA-N 0 0 180.232 0.815 20 30 ACEDRN N#CCC(=O)N1CC[C@@](F)(C#N)C1 306348848 345222474 /nfs/dbraw/zinc/22/24/74/345222474.db2.gz UKLCUOBSPSHICG-MRVPVSSYSA-N 0 0 181.170 0.364 20 30 ACEDRN CCNC(=O)N1CC(C#N)C1 306369447 345238283 /nfs/dbraw/zinc/23/82/83/345238283.db2.gz LKCCSRWINQGFBC-UHFFFAOYSA-N 0 0 153.185 0.171 20 30 ACEDRN C[C@H](O)CC1(C=O)CC1 306380753 345246664 /nfs/dbraw/zinc/24/66/64/345246664.db2.gz VVXRYGLVUNZCLJ-LURJTMIESA-N 0 0 128.171 0.736 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1nccs1 306396085 345258288 /nfs/dbraw/zinc/25/82/88/345258288.db2.gz GKKJWZHQGLIWKN-YFKPBYRVSA-N 0 0 181.220 0.785 20 30 ACEDRN N#C[C@]1(F)CCN(CCCO)C1 306413778 345272194 /nfs/dbraw/zinc/27/21/94/345272194.db2.gz NFLMFKOLCBMKDH-MRVPVSSYSA-N 0 0 172.203 0.306 20 30 ACEDRN C#CC(=O)N1CC[N@@H+](C)[C@@H](C)[C@@H]1C 306428388 345285211 /nfs/dbraw/zinc/28/52/11/345285211.db2.gz MHWNZQRTFWWTKO-IUCAKERBSA-N 0 0 180.251 0.171 20 30 ACEDRN C#C[C@H](C)[N@H+](C)C[C@@H]1CCC(=O)N1 306437625 345298236 /nfs/dbraw/zinc/29/82/36/345298236.db2.gz LYRHACATLOWFQZ-IUCAKERBSA-N 0 0 180.251 0.219 20 30 ACEDRN N#C[C@@H]1O[C@@]12CCCOCC2 306426025 345283547 /nfs/dbraw/zinc/28/35/47/345283547.db2.gz RYEADDVJGCJROR-JGVFFNPUSA-N 0 0 153.181 0.848 20 30 ACEDRN CC#CC(=O)NC1CC(C)C1 306452661 345313220 /nfs/dbraw/zinc/31/32/20/345313220.db2.gz NJJSZRQBBJHWRO-UHFFFAOYSA-N 0 0 151.209 0.924 20 30 ACEDRN CC1(CNc2n[nH]cc2C#N)COC1 306462255 345322281 /nfs/dbraw/zinc/32/22/81/345322281.db2.gz FRPASTYQVSPIMY-UHFFFAOYSA-N 0 0 192.222 0.730 20 30 ACEDRN C#CC(=O)N1CCC=C(C)C1 306462524 345322295 /nfs/dbraw/zinc/32/22/95/345322295.db2.gz KHHNALBHTSSLIN-UHFFFAOYSA-N 0 0 149.193 0.798 20 30 ACEDRN Cc1noc(C2CC2)c1C(=O)NO 306463636 345324166 /nfs/dbraw/zinc/32/41/66/345324166.db2.gz IJHJQJBBRDCHSP-UHFFFAOYSA-N 0 0 182.179 0.979 20 30 ACEDRN C#CCNC(=O)NC1CC=CC1 306478087 345344368 /nfs/dbraw/zinc/34/43/68/345344368.db2.gz LATVPOZQBPWUMP-UHFFFAOYSA-N 0 0 164.208 0.637 20 30 ACEDRN CC(=O)c1ccc(C(=O)NO)o1 306488160 345359145 /nfs/dbraw/zinc/35/91/45/345359145.db2.gz KOOPHWQLCQMPOS-UHFFFAOYSA-N 0 0 169.136 0.601 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ncoc1C 306493243 345366738 /nfs/dbraw/zinc/36/67/38/345366738.db2.gz RGRDFWMOXFGZOF-ZCFIWIBFSA-N 0 0 178.191 0.735 20 30 ACEDRN C#CC(=O)N[C@H]1CCSC1 306498028 345372168 /nfs/dbraw/zinc/37/21/68/345372168.db2.gz SLNXLLVUWSDXIN-LURJTMIESA-N 0 0 155.222 0.241 20 30 ACEDRN C#C[C@H](NC(=O)OC)[C@H]1CCCO1 306503256 345377265 /nfs/dbraw/zinc/37/72/65/345377265.db2.gz VLHWKKRKLPZJIU-JGVFFNPUSA-N 0 0 183.207 0.523 20 30 ACEDRN Cn1ccnc(NCCCC#N)c1=O 306520596 345392043 /nfs/dbraw/zinc/39/20/43/345392043.db2.gz KDVJLXXBVMNIFW-UHFFFAOYSA-N 0 0 192.222 0.496 20 30 ACEDRN CC#CCN1CCc2nn[nH]c2C1 306526154 345398427 /nfs/dbraw/zinc/39/84/27/345398427.db2.gz SUYDZCZDJMPZJK-UHFFFAOYSA-N 0 0 176.223 0.186 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(O)CCC1 306532527 345404441 /nfs/dbraw/zinc/40/44/41/345404441.db2.gz GQHNWLMRKYFZPV-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN CC1(C(=O)N2CCO[C@H](C#N)C2)CC1 306546386 345420915 /nfs/dbraw/zinc/42/09/15/345420915.db2.gz CZSSBYFCDKDHBY-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(C)(C)C#N 306550029 345425537 /nfs/dbraw/zinc/42/55/37/345425537.db2.gz ZFZHKTFMYCMPLD-ZETCQYMHSA-N 0 0 179.223 0.812 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nccs1 306568642 345445405 /nfs/dbraw/zinc/44/54/05/345445405.db2.gz JNOQBWSYYSUHNJ-LURJTMIESA-N 0 0 180.232 0.895 20 30 ACEDRN CN(CC#N)Cc1ccno1 306568606 345445408 /nfs/dbraw/zinc/44/54/08/345445408.db2.gz JKGBITCQBBSUTI-UHFFFAOYSA-N 0 0 151.169 0.630 20 30 ACEDRN C#Cc1cccc(NC(=O)CO)c1 306573265 345450277 /nfs/dbraw/zinc/45/02/77/345450277.db2.gz QHCXLNSFDGEUSR-UHFFFAOYSA-N 0 0 175.187 0.599 20 30 ACEDRN C=C[C@H](C)ONC(=O)NC 306608821 345483236 /nfs/dbraw/zinc/48/32/36/345483236.db2.gz JOJHOMPQACTZJC-YFKPBYRVSA-N 0 0 144.174 0.422 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@@H](O)C(C)(C)C1 306627774 345499344 /nfs/dbraw/zinc/49/93/44/345499344.db2.gz JAMOCERRXQAMTP-JGVFFNPUSA-N 0 0 199.250 0.328 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CC[C@H]1C 306669410 345531890 /nfs/dbraw/zinc/53/18/90/345531890.db2.gz WWUWEKQSSSYHFU-HTQZYQBOSA-N 0 0 181.239 0.950 20 30 ACEDRN CC#CC(=O)N[C@H]1CSC[C@@H]1C 306695974 345552877 /nfs/dbraw/zinc/55/28/77/345552877.db2.gz VUKNURGJONCYNJ-YUMQZZPRSA-N 0 0 183.276 0.877 20 30 ACEDRN CCON=C1CCN(C(N)=O)CC1 306699001 345554447 /nfs/dbraw/zinc/55/44/47/345554447.db2.gz DRWHOEKIBJYUEN-UHFFFAOYSA-N 0 0 185.227 0.553 20 30 ACEDRN C#CC(=O)N1CCS[C@H](C)CC1 306706541 345560103 /nfs/dbraw/zinc/56/01/03/345560103.db2.gz IYYFTKSQILYNEU-MRVPVSSYSA-N 0 0 183.276 0.974 20 30 ACEDRN N#CC1(CN2CCC(O)CC2)CC1 306708662 345562425 /nfs/dbraw/zinc/56/24/25/345562425.db2.gz KZFOHNZBULTREZ-UHFFFAOYSA-N 0 0 180.251 0.747 20 30 ACEDRN COCC(=O)N1CC[C@](F)(C#N)C1 306782771 345611352 /nfs/dbraw/zinc/61/13/52/345611352.db2.gz GBTSDVZGXNKGGX-QMMMGPOBSA-N 0 0 186.186 0.097 20 30 ACEDRN C=CC[C@H](C)n1cnc(N)n1 306746538 345589074 /nfs/dbraw/zinc/58/90/74/345589074.db2.gz BRMNOJBDPGMVOU-LURJTMIESA-N 0 0 152.201 0.997 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnco1 306798612 345622093 /nfs/dbraw/zinc/62/20/93/345622093.db2.gz MCBNNJVQPXRONO-LURJTMIESA-N 0 0 164.164 0.426 20 30 ACEDRN C=CCCn1cnc(N)n1 306833478 345645838 /nfs/dbraw/zinc/64/58/38/345645838.db2.gz PVDQUVLLLWYNCR-UHFFFAOYSA-N 0 0 138.174 0.436 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cnsn1 306821876 345637149 /nfs/dbraw/zinc/63/71/49/345637149.db2.gz LQIURUJRNUTSCM-ZCFIWIBFSA-N 0 0 195.247 0.632 20 30 ACEDRN C[C@@H](CCO)Nc1cc(C#N)cnn1 306861212 345664772 /nfs/dbraw/zinc/66/47/72/345664772.db2.gz FYFXWYMGIVIXJU-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN Cc1cc(N(C)CCO)c(C#N)cn1 306864915 345666863 /nfs/dbraw/zinc/66/68/63/345666863.db2.gz LWPGJLSFDGQJMX-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H](CC)C1 306926735 345702802 /nfs/dbraw/zinc/70/28/02/345702802.db2.gz QVYSUAORXJQBBC-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@]1(C)CCOC1 306955647 345717599 /nfs/dbraw/zinc/71/75/99/345717599.db2.gz BAPRIRHYNWKOSX-WCBMZHEXSA-N 0 0 196.250 0.689 20 30 ACEDRN C1CC(=NOCC2OCCO2)C1 306970962 345726429 /nfs/dbraw/zinc/72/64/29/345726429.db2.gz RPDSGOWVSDUNLC-UHFFFAOYSA-N 0 0 171.196 0.916 20 30 ACEDRN CC[C@@H]1CN(C(=O)[C@@H](C)C#N)C[C@H]1O 307072784 345793539 /nfs/dbraw/zinc/79/35/39/345793539.db2.gz YWZVZIGGEFMLCT-DJLDLDEBSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@@H]1CN(C(=O)[C@@H](C)C#N)C[C@@H]1O 307072787 345793599 /nfs/dbraw/zinc/79/35/99/345793599.db2.gz YWZVZIGGEFMLCT-YIZRAAEISA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@@H]1CN(C(=O)[C@H](C)C#N)C[C@H]1O 307072786 345793614 /nfs/dbraw/zinc/79/36/14/345793614.db2.gz YWZVZIGGEFMLCT-IWSPIJDZSA-N 0 0 196.250 0.375 20 30 ACEDRN C#CCNC(=O)Nc1nocc1C 307077785 345797131 /nfs/dbraw/zinc/79/71/31/345797131.db2.gz PQICRSRBJZQFOD-UHFFFAOYSA-N 0 0 179.179 0.738 20 30 ACEDRN COCC#CCn1nc(C)sc1=O 307085318 345801305 /nfs/dbraw/zinc/80/13/05/345801305.db2.gz MGLDVXQDSOBHMC-UHFFFAOYSA-N 0 0 198.247 0.263 20 30 ACEDRN C[C@@H]1C[C@@]2(CCO1)O[C@H]2C#N 307115954 345818579 /nfs/dbraw/zinc/81/85/79/345818579.db2.gz DWJOXZWSDIOVQF-GJMOJQLCSA-N 0 0 153.181 0.846 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(C#N)CC1 307184743 345873091 /nfs/dbraw/zinc/87/30/91/345873091.db2.gz QXWCPOJGXOKZHG-ZETCQYMHSA-N 0 0 177.207 0.566 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1CCC[C@@H]1O 307143076 345836550 /nfs/dbraw/zinc/83/65/50/345836550.db2.gz KMZHPAVPLQOLOK-VGMNWLOBSA-N 0 0 196.250 0.566 20 30 ACEDRN CC(C)(O)CNc1ccc(C#N)nn1 307184174 345873135 /nfs/dbraw/zinc/87/31/35/345873135.db2.gz AVVMRHZQXXSZEX-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC#CCn1cnc2c(N)ncnc21 307185323 345873767 /nfs/dbraw/zinc/87/37/67/345873767.db2.gz IALVSYHKAXSSCX-UHFFFAOYSA-N 0 0 187.206 0.432 20 30 ACEDRN N#Cc1cnnc(NCCCO)c1 307272129 345939085 /nfs/dbraw/zinc/93/90/85/345939085.db2.gz NTHGWBDHEFJNOU-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN C#CCN1CCc2c[nH]nc2C1 307292586 345951521 /nfs/dbraw/zinc/95/15/21/345951521.db2.gz LYYCCOUTAUWAPL-UHFFFAOYSA-N 0 0 161.208 0.401 20 30 ACEDRN O=C(NO)c1cnc(C2CC2)[nH]1 307295633 345952927 /nfs/dbraw/zinc/95/29/27/345952927.db2.gz DGZKVZJEJVLRDC-UHFFFAOYSA-N 0 0 167.168 0.406 20 30 ACEDRN CC(C)(C)[C@@H](C#N)NS(C)(=O)=O 307301447 345956603 /nfs/dbraw/zinc/95/66/03/345956603.db2.gz UBWGQVGKGSPDTH-ZCFIWIBFSA-N 0 0 190.268 0.474 20 30 ACEDRN CC(C)(C)[C@H](C#N)NS(C)(=O)=O 307301446 345956642 /nfs/dbraw/zinc/95/66/42/345956642.db2.gz UBWGQVGKGSPDTH-LURJTMIESA-N 0 0 190.268 0.474 20 30 ACEDRN C[C@@H](CO)Sc1cc(C#N)cnn1 307302239 345957247 /nfs/dbraw/zinc/95/72/47/345957247.db2.gz NFCSZUSREGOOAK-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN CC#CCNC(=O)C1(O)CCC1 307302833 345957263 /nfs/dbraw/zinc/95/72/63/345957263.db2.gz ZLXZOHGXDUDNSZ-UHFFFAOYSA-N 0 0 167.208 0.041 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H](C)C#N 307313856 345965051 /nfs/dbraw/zinc/96/50/51/345965051.db2.gz HWPPMGSHXRZUFY-RNFRBKRXSA-N 0 0 165.196 0.564 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H](C)C#N 307313857 345965068 /nfs/dbraw/zinc/96/50/68/345965068.db2.gz HWPPMGSHXRZUFY-RQJHMYQMSA-N 0 0 165.196 0.564 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)CC#N 307313855 345965125 /nfs/dbraw/zinc/96/51/25/345965125.db2.gz HWPPMGSHXRZUFY-NKWVEPMBSA-N 0 0 165.196 0.564 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H](C)C#N 307313854 345965133 /nfs/dbraw/zinc/96/51/33/345965133.db2.gz HWPPMGSHXRZUFY-BQBZGAKWSA-N 0 0 165.196 0.564 20 30 ACEDRN C[C@H](O)CN1CC[C@@](F)(C#N)C1 307328634 345974291 /nfs/dbraw/zinc/97/42/91/345974291.db2.gz VZCDCGJFIXNSFW-JGVFFNPUSA-N 0 0 172.203 0.305 20 30 ACEDRN C[C@@H](O)CN1CC[C@](F)(C#N)C1 307328635 345974321 /nfs/dbraw/zinc/97/43/21/345974321.db2.gz VZCDCGJFIXNSFW-SFYZADRCSA-N 0 0 172.203 0.305 20 30 ACEDRN C#CCNC(=O)c1cc(C)ncn1 307328472 345974326 /nfs/dbraw/zinc/97/43/26/345974326.db2.gz VUZQBHCJHHPAIP-UHFFFAOYSA-N 0 0 175.191 0.148 20 30 ACEDRN N#CC1(Cn2cnccc2=O)CC1 307329705 345975025 /nfs/dbraw/zinc/97/50/25/345975025.db2.gz XGTOWAACNMEHFB-UHFFFAOYSA-N 0 0 175.191 0.547 20 30 ACEDRN CC[C@@H](CO)Nc1ccnc(C#N)n1 307373427 346001905 /nfs/dbraw/zinc/00/19/05/346001905.db2.gz WOUWFEQRZPCPLE-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN N#CC[C@@H]1CCCN(C(N)=O)C1 307383931 346007964 /nfs/dbraw/zinc/00/79/64/346007964.db2.gz FHSQGSCGTNFZTD-ZETCQYMHSA-N 0 0 167.212 0.691 20 30 ACEDRN C[C@H](NC(=O)CC#N)[C@@H]1CCCOC1 307383747 346008070 /nfs/dbraw/zinc/00/80/70/346008070.db2.gz IVEDKWRHKIPKBW-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1cc(NC(=O)[C@@H](C)C#N)n[nH]1 307389910 346011716 /nfs/dbraw/zinc/01/17/16/346011716.db2.gz AFGQZKKKBBRQLH-YFKPBYRVSA-N 0 0 178.195 0.816 20 30 ACEDRN Cc1cc(NC(=O)[C@H](C)C#N)n[nH]1 307389909 346011736 /nfs/dbraw/zinc/01/17/36/346011736.db2.gz AFGQZKKKBBRQLH-RXMQYKEDSA-N 0 0 178.195 0.816 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCOC[C@H]1C 307391955 346013205 /nfs/dbraw/zinc/01/32/05/346013205.db2.gz XKDFFPNFNTWQJQ-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN N#Cc1cnnc(N2CCCCN2)c1 307458722 346053284 /nfs/dbraw/zinc/05/32/84/346053284.db2.gz GUEUNJRHZUXSGL-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN C#CC[N@H+]1C[C@H](C(=O)[O-])CC[C@H]1C 307498010 346075328 /nfs/dbraw/zinc/07/53/28/346075328.db2.gz KWTOGELEUHSZNP-RKDXNWHRSA-N 0 0 181.235 0.805 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CCCOCC1 307500815 346077514 /nfs/dbraw/zinc/07/75/14/346077514.db2.gz MODVYLJHXWNNOI-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CCC#N)c1ccnc(C#N)n1 307515158 346085197 /nfs/dbraw/zinc/08/51/97/346085197.db2.gz DPCWAOZSNBWVCI-UHFFFAOYSA-N 0 0 187.206 0.698 20 30 ACEDRN N#CCC(=O)N[C@H]1CCCOCC1 307516905 346086841 /nfs/dbraw/zinc/08/68/41/346086841.db2.gz HZSKGFWDRZKXSN-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN CC#CC(=O)NC[C@](C)(O)C(C)C 307523807 346090936 /nfs/dbraw/zinc/09/09/36/346090936.db2.gz ZSNSFIRSNZKPAW-JTQLQIEISA-N 0 0 183.251 0.533 20 30 ACEDRN Cc1nc[nH]c1CNC(=O)[C@@H](C)C#N 307542572 346102421 /nfs/dbraw/zinc/10/24/21/346102421.db2.gz ZOHLQXDXWVMYCU-LURJTMIESA-N 0 0 192.222 0.494 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCC=CO1 307581108 346126675 /nfs/dbraw/zinc/12/66/75/346126675.db2.gz RADKPLGTNCTITD-IUCAKERBSA-N 0 0 179.219 0.817 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCC=CO1 307581099 346126677 /nfs/dbraw/zinc/12/66/77/346126677.db2.gz RADKPLGTNCTITD-BDAKNGLRSA-N 0 0 179.219 0.817 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCC=CO1 307581103 346126681 /nfs/dbraw/zinc/12/66/81/346126681.db2.gz RADKPLGTNCTITD-DTWKUNHWSA-N 0 0 179.219 0.817 20 30 ACEDRN N#CCC(=O)N[C@H]1CCCC[C@@H]1O 52010021 207353008 /nfs/dbraw/zinc/35/30/08/207353008.db2.gz ZGCJWNYYMKLVNC-YUMQZZPRSA-N 0 0 182.223 0.320 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCCC[C@H]1O 52010018 207353238 /nfs/dbraw/zinc/35/32/38/207353238.db2.gz ZGCJWNYYMKLVNC-HTQZYQBOSA-N 0 0 182.223 0.320 20 30 ACEDRN CC#CCNC(=O)c1cncc(F)c1 334173627 207356843 /nfs/dbraw/zinc/35/68/43/207356843.db2.gz BLHDOZUAJYLZHO-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN C[C@H](C#N)CNc1nccnc1C#N 307642878 346164385 /nfs/dbraw/zinc/16/43/85/346164385.db2.gz KPFSSNIGYDESHO-SSDOTTSWSA-N 0 0 187.206 0.920 20 30 ACEDRN C=CCn1nnnc1CCC 307644694 346165337 /nfs/dbraw/zinc/16/53/37/346165337.db2.gz VFNNNFRJSZXDRO-UHFFFAOYSA-N 0 0 152.201 0.812 20 30 ACEDRN C#CCCN1CC(=O)NCC1(C)C 307620614 346152274 /nfs/dbraw/zinc/15/22/74/346152274.db2.gz BAOIMOFTMDZFPF-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN CC(C)SCC(=O)NCC#N 307620919 346152291 /nfs/dbraw/zinc/15/22/91/346152291.db2.gz IWORSNUKEPGSMF-UHFFFAOYSA-N 0 0 172.253 0.768 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@]1(C)CCOC1 307665388 346171882 /nfs/dbraw/zinc/17/18/82/346171882.db2.gz AONAUXDBKGYUEQ-SCZZXKLOSA-N 0 0 181.235 0.551 20 30 ACEDRN N#Cc1cccc(C(=O)NO)n1 307689937 346185700 /nfs/dbraw/zinc/18/57/00/346185700.db2.gz LGPXZBKASVIFAI-UHFFFAOYSA-N 0 0 163.136 0.072 20 30 ACEDRN C[C@H](C#N)CNc1nccn(C)c1=O 307684489 346182044 /nfs/dbraw/zinc/18/20/44/346182044.db2.gz WBIQZCUZAZSNBC-SSDOTTSWSA-N 0 0 192.222 0.352 20 30 ACEDRN CCn1nccc1C(=O)NCC#N 307685248 346182517 /nfs/dbraw/zinc/18/25/17/346182517.db2.gz XXSQCVICEREFQV-UHFFFAOYSA-N 0 0 178.195 0.156 20 30 ACEDRN C[C@H]1C[N@H+](CCCC#N)C[C@H]1O 307723809 346203612 /nfs/dbraw/zinc/20/36/12/346203612.db2.gz WHCVBRIINXHHSZ-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC=CCC1 307709563 346196570 /nfs/dbraw/zinc/19/65/70/346196570.db2.gz MUCGGHBVISROCH-SECBINFHSA-N 0 0 178.235 0.980 20 30 ACEDRN CC#CC(=O)N[C@]1(C)CCO[C@@H]1C 307749223 346218937 /nfs/dbraw/zinc/21/89/37/346218937.db2.gz FVQJZKXFIMAAJS-PSASIEDQSA-N 0 0 181.235 0.693 20 30 ACEDRN Cc1ccc(CC(=O)NCC#N)o1 307751600 346220889 /nfs/dbraw/zinc/22/08/89/346220889.db2.gz OPHCENIBJDDNMI-UHFFFAOYSA-N 0 0 178.191 0.770 20 30 ACEDRN CC#CCN(C)CC(=O)N(C)C 307969794 346244533 /nfs/dbraw/zinc/24/45/33/346244533.db2.gz WGRZDKCEQZSPDC-UHFFFAOYSA-N 0 0 168.240 0.030 20 30 ACEDRN C=CC[C@@H](C)NS(=O)(=O)N(C)C 308133564 346259062 /nfs/dbraw/zinc/25/90/62/346259062.db2.gz YXUJHRZSCZLDER-SSDOTTSWSA-N 0 0 192.284 0.347 20 30 ACEDRN CC(C)C=Nn1c(=O)cn[nH]c1=S 308147941 346261531 /nfs/dbraw/zinc/26/15/31/346261531.db2.gz MSIVEZKDMTUSNX-UHFFFAOYSA-N 0 0 198.251 0.417 20 30 ACEDRN C=CCSCc1nc(N)nc(N)n1 308199888 346269199 /nfs/dbraw/zinc/26/91/99/346269199.db2.gz WYJXXSPRAQUOIF-UHFFFAOYSA-N 0 0 197.267 0.455 20 30 ACEDRN C=CCOCC(=O)N[C@H](C#N)CC 308246972 346274577 /nfs/dbraw/zinc/27/45/77/346274577.db2.gz WVRXKNSTLCDNEV-QMMMGPOBSA-N 0 0 182.223 0.607 20 30 ACEDRN COC[C@H]1CCCN1C(=O)CC#N 308254959 346277644 /nfs/dbraw/zinc/27/76/44/346277644.db2.gz IMUMIPFXBVCPLU-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN C=C[C@@H](Sc1cn[nH]n1)C(=O)OC 308274382 346280237 /nfs/dbraw/zinc/28/02/37/346280237.db2.gz UTYOTQMRZHERJP-RXMQYKEDSA-N 0 0 199.235 0.624 20 30 ACEDRN C=CCOCC(=O)NCC[C@H](C)O 308284245 346281613 /nfs/dbraw/zinc/28/16/13/346281613.db2.gz YGMMUFDDOXONSW-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN CC(C)[C@H](O)CNC(=O)CC#N 308119747 346256964 /nfs/dbraw/zinc/25/69/64/346256964.db2.gz OJVYAWFMECYVBF-SSDOTTSWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC(C)(C#N)CC(=O)NCCCO 308136105 346258803 /nfs/dbraw/zinc/25/88/03/346258803.db2.gz FJRGLHHYQNLQQO-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN CCO[C@@H](C)C(=O)NCCCC#N 308398871 346298317 /nfs/dbraw/zinc/29/83/17/346298317.db2.gz GCWBWJYIBROKSY-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN N#CCC(=O)NCCC1(O)CCC1 308419485 346300986 /nfs/dbraw/zinc/30/09/86/346300986.db2.gz SCXMRIMXBZCOBK-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN COCCCNC(=O)CCCC#N 308494277 346307423 /nfs/dbraw/zinc/30/74/23/346307423.db2.gz SQHXHYFYAHEQOO-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN CC[C@H](NC(=O)[C@H](C)C#N)C(=O)OC 308495621 346308202 /nfs/dbraw/zinc/30/82/02/346308202.db2.gz SRCMRALFCHPYPB-RQJHMYQMSA-N 0 0 198.222 0.214 20 30 ACEDRN CCOCCNc1ccc(C#N)nn1 308502568 346308928 /nfs/dbraw/zinc/30/89/28/346308928.db2.gz HINBBNZTRZZZTA-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN COCC1(CNC(=O)CC#N)CCC1 308587703 346313823 /nfs/dbraw/zinc/31/38/23/346313823.db2.gz SXYQOPGPSVVPBX-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN Cc1ccc(C(=O)N(C)CC#N)n1C 334231597 346333619 /nfs/dbraw/zinc/33/36/19/346333619.db2.gz USSXWLVOYOLVIO-UHFFFAOYSA-N 0 0 191.234 0.929 20 30 ACEDRN CCOCCNc1ccnc(C#N)n1 308712831 346318560 /nfs/dbraw/zinc/31/85/60/346318560.db2.gz ZQYHENXHWTZSHH-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN Cc1nn(CC(=O)N(C)C)cc1C#N 335804923 346421161 /nfs/dbraw/zinc/42/11/61/346421161.db2.gz WCEVIYBTJROWEW-UHFFFAOYSA-N 0 0 192.222 0.151 20 30 ACEDRN CCc1nn(C)c(=O)c(C#N)c1CC 336328062 346454610 /nfs/dbraw/zinc/45/46/10/346454610.db2.gz YXNHQPSSXMGXNZ-UHFFFAOYSA-N 0 0 191.234 0.777 20 30 ACEDRN CC#CCn1ncc2c1C[C@@H](O)CC2 336479188 346466527 /nfs/dbraw/zinc/46/65/27/346466527.db2.gz PMDUKSIJWXOSKE-JTQLQIEISA-N 0 0 190.246 0.756 20 30 ACEDRN C[C@@H](C#N)CN(C)CCn1ccnc1 379340680 346503754 /nfs/dbraw/zinc/50/37/54/346503754.db2.gz VPWBINZGVDENEA-JTQLQIEISA-N 0 0 192.266 0.975 20 30 ACEDRN CCCC(=O)N[C@](C)(C#N)COC 379360048 346506424 /nfs/dbraw/zinc/50/64/24/346506424.db2.gz BLGROZRWUUEBTQ-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN CCCC(=O)N[C@@](C)(C#N)COC 379360051 346506449 /nfs/dbraw/zinc/50/64/49/346506449.db2.gz BLGROZRWUUEBTQ-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN N#CCSCC(=O)N1CCCCN1 379361549 346507091 /nfs/dbraw/zinc/50/70/91/346507091.db2.gz CQOMEWAJWVUZPV-UHFFFAOYSA-N 0 0 199.279 0.370 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CC1(C)C 379367686 346507861 /nfs/dbraw/zinc/50/78/61/346507861.db2.gz MOWOVTIWKQNEKW-HTQZYQBOSA-N 0 0 183.251 0.696 20 30 ACEDRN CC[C@H](O)CCCNC(=O)CC#N 379379400 346510162 /nfs/dbraw/zinc/51/01/62/346510162.db2.gz AXIJFKCOUAHASB-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(C)(C)C#N 379379597 346510170 /nfs/dbraw/zinc/51/01/70/346510170.db2.gz BCMNYNKYTFVRNF-SSDOTTSWSA-N 0 0 182.223 0.199 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCC(C)(C)O 379387003 346512788 /nfs/dbraw/zinc/51/27/88/346512788.db2.gz ZPEFVVQURFLOPV-ZETCQYMHSA-N 0 0 184.239 0.566 20 30 ACEDRN C=CCNC(=O)CCC(=O)NCC 379389388 346513419 /nfs/dbraw/zinc/51/34/19/346513419.db2.gz LJOYTXWQZBBFKD-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=CCOCC(=O)NC[C@@H](O)CC 379404575 346518137 /nfs/dbraw/zinc/51/81/37/346518137.db2.gz ORWKRVYYYFKDFX-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@H](NCCCCC#N)C(=O)OC 379600322 346527299 /nfs/dbraw/zinc/52/72/99/346527299.db2.gz KVGLKVTVRLFKAR-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN N#CCN[C@@H](CO)c1ccc(F)cc1 379637295 346527914 /nfs/dbraw/zinc/52/79/14/346527914.db2.gz RUVUVBBRAIXFGA-JTQLQIEISA-N 0 0 194.209 0.972 20 30 ACEDRN Cn1cncc1CNCC1(C#N)CC1 379648525 346527936 /nfs/dbraw/zinc/52/79/36/346527936.db2.gz BROKYCQWDSJEEC-UHFFFAOYSA-N 0 0 190.250 0.813 20 30 ACEDRN C[C@H](C#N)CN(C)CCn1ccnc1 379340681 346503733 /nfs/dbraw/zinc/50/37/33/346503733.db2.gz VPWBINZGVDENEA-SNVBAGLBSA-N 0 0 192.266 0.975 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCCC#N 388230769 346547973 /nfs/dbraw/zinc/54/79/73/346547973.db2.gz MHXWMQNZIMYFIR-MRVPVSSYSA-N 0 0 182.223 0.343 20 30 ACEDRN C[C@@H](CC#N)N[C@@H](C)c1nnnn1C 389220656 346570678 /nfs/dbraw/zinc/57/06/78/346570678.db2.gz NDFGYMKQVFSXDY-BQBZGAKWSA-N 0 0 194.242 0.163 20 30 ACEDRN CCn1cc(CNC(=O)CC#N)cn1 390367454 346573062 /nfs/dbraw/zinc/57/30/62/346573062.db2.gz ABIJWOXFRPTFPR-UHFFFAOYSA-N 0 0 192.222 0.433 20 30 ACEDRN CN(CC#N)C[C@](C)(O)C(F)(F)F 393550811 346578748 /nfs/dbraw/zinc/57/87/48/346578748.db2.gz RIPRPAUKXSBCMC-LURJTMIESA-N 0 0 196.172 0.755 20 30 ACEDRN CC(C)(C)[C@H](CO)NC(=O)CC#N 393710225 346581800 /nfs/dbraw/zinc/58/18/00/346581800.db2.gz XFZXYZNMKDEBOE-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC(C)[C@@H](CO)CNC(=O)[C@H](C)C#N 394173698 346584196 /nfs/dbraw/zinc/58/41/96/346584196.db2.gz CBSCVVBEIBJITP-RKDXNWHRSA-N 0 0 198.266 0.527 20 30 ACEDRN COC(=O)CN1CCC[C@@H](CC#N)C1 397682671 346593163 /nfs/dbraw/zinc/59/31/63/346593163.db2.gz KQKKKGJWPPUFCR-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@@H](CO)Nc1cncc(C#N)n1 401464315 346609072 /nfs/dbraw/zinc/60/90/72/346609072.db2.gz SUGQAMMKOFGGQY-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN N#Cc1cncc(N2CCCCN2)n1 401600171 346612940 /nfs/dbraw/zinc/61/29/40/346612940.db2.gz DIOODZVDXDNQED-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C[C@@H]1CCOC1 401337849 346603498 /nfs/dbraw/zinc/60/34/98/346603498.db2.gz IVLCTNHMFKXEHW-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)[C@H](C)CO1 403865674 346638945 /nfs/dbraw/zinc/63/89/45/346638945.db2.gz JXAKYDQKMJBKBI-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)[C@@H](C)CO1 403865677 346639583 /nfs/dbraw/zinc/63/95/83/346639583.db2.gz JXAKYDQKMJBKBI-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)[C@@H](C)CO1 403865678 346639584 /nfs/dbraw/zinc/63/95/84/346639584.db2.gz JXAKYDQKMJBKBI-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@@H](C#N)C(=O)N(CCCO)C1CC1 404232076 346640159 /nfs/dbraw/zinc/64/01/59/346640159.db2.gz VYBGIFDUUSAHGJ-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCC(=O)N1CCN(CCF)CC1 402667911 346631049 /nfs/dbraw/zinc/63/10/49/346631049.db2.gz RHIOQSMYXBBEHT-UHFFFAOYSA-N 0 0 199.229 0.014 20 30 ACEDRN CN(CC(=O)N(C)C)CC(C)(C)C#N 405077234 346657081 /nfs/dbraw/zinc/65/70/81/346657081.db2.gz JDEUCVXUABHXKW-UHFFFAOYSA-N 0 0 197.282 0.556 20 30 ACEDRN C[C@](O)(C(=O)NCCCC#N)C1CC1 587999663 346764444 /nfs/dbraw/zinc/76/44/44/346764444.db2.gz CGWWYRAZAFSOCZ-SNVBAGLBSA-N 0 0 196.250 0.567 20 30 ACEDRN C=CCCC(=O)NCC(C)(C)C(N)=O 588086609 346765264 /nfs/dbraw/zinc/76/52/64/346765264.db2.gz SIDQTJJLPWQSQQ-UHFFFAOYSA-N 0 0 198.266 0.580 20 30 ACEDRN C=CCCC(=O)N[C@@H]1CC(=O)N(C)C1 588109966 346765828 /nfs/dbraw/zinc/76/58/28/346765828.db2.gz LYBMNFNFYOKOFI-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN COC(=O)CCNC(=O)CCCC#N 589687926 346770937 /nfs/dbraw/zinc/77/09/37/346770937.db2.gz SBXIDSACTFBYIW-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN CO[C@H]1CCN(C(=O)CCCC#N)C1 589707323 346771708 /nfs/dbraw/zinc/77/17/08/346771708.db2.gz XWPOTDVOUOMCKB-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCC[C@@H](O)CNC(=O)CCCC#N 589708721 346772112 /nfs/dbraw/zinc/77/21/12/346772112.db2.gz NKPMASVMRZXTBT-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN Cn1cnc(NC(=O)CCCC#N)n1 590470711 346780956 /nfs/dbraw/zinc/78/09/56/346780956.db2.gz CGBRVVUOWQNCLS-UHFFFAOYSA-N 0 0 193.210 0.447 20 30 ACEDRN C[C@]1(C(=O)N2CC(C#N)C2)CCOC1 590484564 346780957 /nfs/dbraw/zinc/78/09/57/346780957.db2.gz TUDKSUMMHBUHMP-JTQLQIEISA-N 0 0 194.234 0.395 20 30 ACEDRN COCC1(C(=O)N2CC(C#N)C2)CC1 590484368 346780958 /nfs/dbraw/zinc/78/09/58/346780958.db2.gz ZLWJSAVZKSXFRH-UHFFFAOYSA-N 0 0 194.234 0.395 20 30 ACEDRN CSC1(C(=O)N2CC(C#N)C2)CC1 590482998 346780961 /nfs/dbraw/zinc/78/09/61/346780961.db2.gz NXWVLDUQRLRJSL-UHFFFAOYSA-N 0 0 196.275 0.864 20 30 ACEDRN Cc1[nH]ccc1C(=O)N1CC(C#N)C1 590483747 346780964 /nfs/dbraw/zinc/78/09/64/346780964.db2.gz UAAMHHPFLNCLPZ-UHFFFAOYSA-N 0 0 189.218 0.919 20 30 ACEDRN CCO[C@@H](CC)C(=O)N1CC(C#N)C1 590481946 346780965 /nfs/dbraw/zinc/78/09/65/346780965.db2.gz IURCKZOQHZENEK-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)N1CC(C#N)C1 590483792 346780969 /nfs/dbraw/zinc/78/09/69/346780969.db2.gz FZACHMLGBFEDNM-XPUUQOCRSA-N 0 0 164.208 0.624 20 30 ACEDRN N#CCCCC(=O)NC1(CCO)CC1 590470199 346780971 /nfs/dbraw/zinc/78/09/71/346780971.db2.gz ULIUWAYRWXXXCW-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC(C#N)C1 590480777 346780972 /nfs/dbraw/zinc/78/09/72/346780972.db2.gz AKJYLGSTJKZFLX-JTQLQIEISA-N 0 0 194.234 0.295 20 30 ACEDRN C=CCCOCC(=O)N1CC(C#N)C1 590484544 346780975 /nfs/dbraw/zinc/78/09/75/346780975.db2.gz KQYPXORZINOCSH-UHFFFAOYSA-N 0 0 194.234 0.561 20 30 ACEDRN Cc1cc(C(=O)N2CC(C#N)C2)no1 590485588 346781386 /nfs/dbraw/zinc/78/13/86/346781386.db2.gz HCENXAILEFFSBW-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN Cn1cncc1C(=O)N1CC(C#N)C1 590491305 346782321 /nfs/dbraw/zinc/78/23/21/346782321.db2.gz WMHJBMVGRHMDKI-UHFFFAOYSA-N 0 0 190.206 0.016 20 30 ACEDRN N#Cc1ccc(N[C@H]2C[C@@H](O)C2)cn1 590737071 346790927 /nfs/dbraw/zinc/79/09/27/346790927.db2.gz PWUJHSKLBCINFY-AOOOYVTPSA-N 0 0 189.218 0.888 20 30 ACEDRN CN1CCC[C@H](NCCC#N)C1=O 591747788 346820009 /nfs/dbraw/zinc/82/00/09/346820009.db2.gz HZKGRQJSDXHLQE-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN N#Cc1cncc(N2CC[C@@H](F)C2)n1 591946926 346827255 /nfs/dbraw/zinc/82/72/55/346827255.db2.gz UFZBTUHQYFMZJD-SSDOTTSWSA-N 0 0 192.197 0.896 20 30 ACEDRN CC[C@](C)(NCCC#N)C(=O)OC 591022524 346801661 /nfs/dbraw/zinc/80/16/61/346801661.db2.gz LWWXDLBSPGQWMR-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@H](CC(C)C)C(=O)NCC#N 591317475 346811036 /nfs/dbraw/zinc/81/10/36/346811036.db2.gz GXHJDZDBHDFZPO-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCNC(=O)NCCOCC1CC1 594795043 346850944 /nfs/dbraw/zinc/85/09/44/346850944.db2.gz QAVOSTIQVSEREF-UHFFFAOYSA-N 0 0 198.266 0.898 20 30 ACEDRN CCN1CC[C@H](N(C)CC#N)C1=O 595305709 346858135 /nfs/dbraw/zinc/85/81/35/346858135.db2.gz JGAXIWAGHDYZTJ-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCc1cc[nH]n1 593405229 346838992 /nfs/dbraw/zinc/83/89/92/346838992.db2.gz JKHQIZBJMDPICO-ZETCQYMHSA-N 0 0 192.222 0.576 20 30 ACEDRN N#CCCSC[C@@H]1CCC(=O)N1 593422017 346839001 /nfs/dbraw/zinc/83/90/01/346839001.db2.gz AOFQGCWNHRFCLR-ZETCQYMHSA-N 0 0 184.264 0.912 20 30 ACEDRN C=CCSCCN=c1nc[nH]n1C 593932441 346843367 /nfs/dbraw/zinc/84/33/67/346843367.db2.gz LCQZNEDPIBDUSF-UHFFFAOYSA-N 0 0 198.295 0.568 20 30 ACEDRN CC(C)[C@@H](O)CN1CC(C)(C#N)C1 593980488 346843985 /nfs/dbraw/zinc/84/39/85/346843985.db2.gz KUHZHCXYXMQDLY-VIFPVBQESA-N 0 0 182.267 0.849 20 30 ACEDRN Cn1ncc(C#N)c1NC/C=C/CO 596422546 346877962 /nfs/dbraw/zinc/87/79/62/346877962.db2.gz DQKQWFHNQVQVMJ-NSCUHMNNSA-N 0 0 192.222 0.252 20 30 ACEDRN CC(C)(C)O[C@@H]1C[C@H]1C(=O)NCC#N 597032107 346882819 /nfs/dbraw/zinc/88/28/19/346882819.db2.gz UXFJVPXNWNYHLF-HTQZYQBOSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@H](O)C1CC1 597144057 346884150 /nfs/dbraw/zinc/88/41/50/346884150.db2.gz FAWCWTDSAOCIIX-IONNQARKSA-N 0 0 196.250 0.518 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCCCC#N 597150365 346884366 /nfs/dbraw/zinc/88/43/66/346884366.db2.gz QROHTKBPXHXOGY-SNVBAGLBSA-N 0 0 196.250 0.733 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H](O)C1CC1 597199924 346884669 /nfs/dbraw/zinc/88/46/69/346884669.db2.gz DAWAEXSWIWPCDM-POYBYMJQSA-N 0 0 182.223 0.033 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C#N)C(C)(C)C 597350360 346886803 /nfs/dbraw/zinc/88/68/03/346886803.db2.gz ICMPFYVNCHPQAZ-HTQZYQBOSA-N 0 0 196.250 0.588 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C#N)C(C)(C)C 597350362 346886807 /nfs/dbraw/zinc/88/68/07/346886807.db2.gz ICMPFYVNCHPQAZ-SFYZADRCSA-N 0 0 196.250 0.588 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](CC)CC#N 597508436 346888333 /nfs/dbraw/zinc/88/83/33/346888333.db2.gz RGNFTRQWVMACAU-SCZZXKLOSA-N 0 0 196.250 0.732 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@]1(C#N)CC1(C)C 597670118 346889629 /nfs/dbraw/zinc/88/96/29/346889629.db2.gz KYVZRCJDWNRJLO-GMSGAONNSA-N 0 0 194.234 0.342 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@@H](C)CC#N 597688473 346890329 /nfs/dbraw/zinc/89/03/29/346890329.db2.gz CHWSGTYTDRDOQT-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H]1CCCN(CC#N)[C@@H]1CCO 595691433 346862175 /nfs/dbraw/zinc/86/21/75/346862175.db2.gz AZUREYXIIRLRAZ-NXEZZACHSA-N 0 0 182.267 0.993 20 30 ACEDRN CCN(CC#N)C(=O)C1CC(OC)C1 599155096 346902258 /nfs/dbraw/zinc/90/22/58/346902258.db2.gz STJXPUCUJDRAHN-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN COC1CC(C(=O)NC2(C#N)CC2)C1 599510713 346903358 /nfs/dbraw/zinc/90/33/58/346903358.db2.gz YJDMPMYJJVNCLL-UHFFFAOYSA-N 0 0 194.234 0.584 20 30 ACEDRN N#CCCN1CCc2nc[nH]c2C1 599430548 346904026 /nfs/dbraw/zinc/90/40/26/346904026.db2.gz WCHNPHRUPSQNHO-UHFFFAOYSA-N 0 0 176.223 0.681 20 30 ACEDRN COc1cc(NC(=O)CC#N)[nH]n1 600256668 346907983 /nfs/dbraw/zinc/90/79/83/346907983.db2.gz UOYPXXMSOZLFCX-UHFFFAOYSA-N 0 0 180.167 0.270 20 30 ACEDRN CC[C@](C)(O)Cc1cn(CC#N)nn1 600972931 346918414 /nfs/dbraw/zinc/91/84/14/346918414.db2.gz OSBJQWUCSCTKDZ-VIFPVBQESA-N 0 0 194.238 0.505 20 30 ACEDRN C[C@@H]1OCC[C@H]1Cn1cnc(C#N)n1 601074655 346920868 /nfs/dbraw/zinc/92/08/68/346920868.db2.gz WZRQRULVFANSIT-YUMQZZPRSA-N 0 0 192.222 0.575 20 30 ACEDRN C=CCOCn1cnc(C(=O)OC)n1 601077282 346921381 /nfs/dbraw/zinc/92/13/81/346921381.db2.gz ZGYRDFLCDBCLIO-UHFFFAOYSA-N 0 0 197.194 0.225 20 30 ACEDRN N#Cc1c[nH]nc1NC(=O)CCCF 601637364 346923748 /nfs/dbraw/zinc/92/37/48/346923748.db2.gz TYORIUCDYJZKCJ-UHFFFAOYSA-N 0 0 196.185 0.970 20 30 ACEDRN CCC[C@@H](CCO)NC(=O)CC#N 601713882 346924506 /nfs/dbraw/zinc/92/45/06/346924506.db2.gz QQOVGBIARILTBM-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN CC[C@]1(O)CCCN(C(=O)CC#N)C1 601821591 346924856 /nfs/dbraw/zinc/92/48/56/346924856.db2.gz XNSKVUULTAMCIM-JTQLQIEISA-N 0 0 196.250 0.664 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@H]1C[C@@H](O)C1 602092866 346928660 /nfs/dbraw/zinc/92/86/60/346928660.db2.gz JSGTYPOCGSXDRQ-HLTSFMKQSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NC1(C)COC1 602285485 346929661 /nfs/dbraw/zinc/92/96/61/346929661.db2.gz BFSLGRHKGBCJDM-ZETCQYMHSA-N 0 0 197.238 0.234 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)C1(CO)CC1 598043098 346894981 /nfs/dbraw/zinc/89/49/81/346894981.db2.gz YOQRKOJCSGNFOR-SFYZADRCSA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@@H](O)CNC(=O)CC1(C#N)CC1 598196668 346895619 /nfs/dbraw/zinc/89/56/19/346895619.db2.gz DCKROIAJOHKUIM-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)NC[C@H](CO)CC1CC1 598293281 346895620 /nfs/dbraw/zinc/89/56/20/346895620.db2.gz PLXVOTFCDQBXAW-SECBINFHSA-N 0 0 196.250 0.425 20 30 ACEDRN CCN(C(=O)[C@@H]1CCOC1)[C@H](C)C#N 598356736 346896839 /nfs/dbraw/zinc/89/68/39/346896839.db2.gz VZOWOGNEEKAVOK-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H]1CCN(CCC#N)C[C@@H]1CO 598646354 346899337 /nfs/dbraw/zinc/89/93/37/346899337.db2.gz RYECCUMQLNTYLN-NXEZZACHSA-N 0 0 182.267 0.850 20 30 ACEDRN Cc1cc(Cn2cc(C#N)nn2)on1 603337377 346954872 /nfs/dbraw/zinc/95/48/72/346954872.db2.gz YCZDUNYCJVBSMY-UHFFFAOYSA-N 0 0 189.178 0.495 20 30 ACEDRN CN(CC#N)C(=O)c1ccc[nH]c1=O 604526583 346963909 /nfs/dbraw/zinc/96/39/09/346963909.db2.gz XZUFJOKQXSGHBX-UHFFFAOYSA-N 0 0 191.190 0.383 20 30 ACEDRN CCN(C)C(=O)CN(CC#N)C1CC1 604541069 346963912 /nfs/dbraw/zinc/96/39/12/346963912.db2.gz PQFSCHLHKLMCKX-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN N#CCN(CCn1cccn1)C1CC1 604541086 346963913 /nfs/dbraw/zinc/96/39/13/346963913.db2.gz ZRVCXFQNIONLTD-UHFFFAOYSA-N 0 0 190.250 0.871 20 30 ACEDRN CCO[C@@H](C)C(=O)NC1(C#N)CCC1 604535942 346963918 /nfs/dbraw/zinc/96/39/18/346963918.db2.gz NYNGELRZXBVPRS-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(C)OCC(=O)NC1(C#N)CCC1 604534924 346963924 /nfs/dbraw/zinc/96/39/24/346963924.db2.gz GPPKGSKERLOTCD-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN N#CCN(CC#N)C(=O)c1ccc[nH]1 604544275 346964661 /nfs/dbraw/zinc/96/46/61/346964661.db2.gz MPZCDPBUEDPVMI-UHFFFAOYSA-N 0 0 188.190 0.504 20 30 ACEDRN COc1ccc(C(=O)NCC#N)cn1 604544517 346964683 /nfs/dbraw/zinc/96/46/83/346964683.db2.gz SJOANUXJMLHMCP-UHFFFAOYSA-N 0 0 191.190 0.344 20 30 ACEDRN CCc1ncncc1C(=O)NCC#N 604544360 346964691 /nfs/dbraw/zinc/96/46/91/346964691.db2.gz UXVIKZVXCMVCRU-UHFFFAOYSA-N 0 0 190.206 0.292 20 30 ACEDRN CCN(CC#N)C(=O)c1ncoc1C 604568790 346964694 /nfs/dbraw/zinc/96/46/94/346964694.db2.gz REJTWUVPQPZMMX-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H](C)OCC1CC1 604543901 346964698 /nfs/dbraw/zinc/96/46/98/346964698.db2.gz ASISSFQVMYZSQP-YUMQZZPRSA-N 0 0 196.250 0.830 20 30 ACEDRN N#CCNC(=O)c1cc([N+](=O)[O-])c[nH]1 604544521 346964699 /nfs/dbraw/zinc/96/46/99/346964699.db2.gz ZJVYTIWZAOTPIV-UHFFFAOYSA-N 0 0 194.150 0.176 20 30 ACEDRN Cn1cc(CN(CC#N)C2CC2)cn1 604549185 346964704 /nfs/dbraw/zinc/96/47/04/346964704.db2.gz UYFKRIDSOYYNSH-UHFFFAOYSA-N 0 0 190.250 0.908 20 30 ACEDRN CCCc1noc(CN(C)CC#N)n1 604560588 346964707 /nfs/dbraw/zinc/96/47/07/346964707.db2.gz YWJVNWUZVGNSFY-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H](C)OCC1CC1 604543899 346964732 /nfs/dbraw/zinc/96/47/32/346964732.db2.gz ASISSFQVMYZSQP-JGVFFNPUSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)C(=O)Nc1c[nH]nc1C#N 602366549 346931172 /nfs/dbraw/zinc/93/11/72/346931172.db2.gz WWUHPZDHWPFQCW-UHFFFAOYSA-N 0 0 178.195 0.876 20 30 ACEDRN CCN(CC#N)C[C@@]1(OC)CCOC1 602450018 346933017 /nfs/dbraw/zinc/93/30/17/346933017.db2.gz OPDNNBQBTKWCGL-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN N#CC1(C(=O)Nc2nc[nH]n2)CCC1 606263427 346974654 /nfs/dbraw/zinc/97/46/54/346974654.db2.gz ZZAYZEULQYCXGA-UHFFFAOYSA-N 0 0 191.194 0.437 20 30 ACEDRN Cc1cc(C(=O)NC2(C#N)CC2)on1 606264004 346974656 /nfs/dbraw/zinc/97/46/56/346974656.db2.gz IXTFPRORHCAMRU-UHFFFAOYSA-N 0 0 191.190 0.769 20 30 ACEDRN N#Cc1ncn(C[C@@H]2CCCOC2)n1 606263598 346974664 /nfs/dbraw/zinc/97/46/64/346974664.db2.gz BXFSPKGGESCTGO-QMMMGPOBSA-N 0 0 192.222 0.576 20 30 ACEDRN N#CC1(NC(=O)c2ccncc2)CC1 606259202 346974765 /nfs/dbraw/zinc/97/47/65/346974765.db2.gz ZBDFROGGQHZKRP-UHFFFAOYSA-N 0 0 187.202 0.868 20 30 ACEDRN C=CC[C@@H](C)NC(=O)Cn1cccn1 604880751 346966374 /nfs/dbraw/zinc/96/63/74/346966374.db2.gz KYMLJVXTPVGDJV-SECBINFHSA-N 0 0 193.250 0.964 20 30 ACEDRN C=CC[C@H](C)NC(=O)C1(C(N)=O)CC1 604881014 346966382 /nfs/dbraw/zinc/96/63/82/346966382.db2.gz MCAVDVMNMSGGOY-ZETCQYMHSA-N 0 0 196.250 0.333 20 30 ACEDRN C=CCCN(C)Cc1ncnn1C 608752463 347014040 /nfs/dbraw/zinc/01/40/40/347014040.db2.gz NVCCHULWHZRYTF-UHFFFAOYSA-N 0 0 180.255 0.823 20 30 ACEDRN N#CCN1CCC[C@H](CCC(N)=O)C1 608910695 347015174 /nfs/dbraw/zinc/01/51/74/347015174.db2.gz GGKOXVCGMXFFRA-SECBINFHSA-N 0 0 195.266 0.487 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)Cc1ccon1 610091088 347021744 /nfs/dbraw/zinc/02/17/44/347021744.db2.gz GSERVBXYUFBPGJ-ZETCQYMHSA-N 0 0 193.206 0.793 20 30 ACEDRN CCOC[C@H]1CCN(CC#N)C1 610485323 347025922 /nfs/dbraw/zinc/02/59/22/347025922.db2.gz NYXKRSOZGHSUAV-VIFPVBQESA-N 0 0 168.240 0.868 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NC[C@@H](C)CO 610697863 347029013 /nfs/dbraw/zinc/02/90/13/347029013.db2.gz AWRCAYZKABPOFT-JGVFFNPUSA-N 0 0 199.254 0.074 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C[C@@H](O)C1CC1 610670122 347029166 /nfs/dbraw/zinc/02/91/66/347029166.db2.gz LOOJZTZAJYOHQA-IONNQARKSA-N 0 0 196.250 0.375 20 30 ACEDRN N#CC1(NC(=O)Cc2ccco2)CC1 610809135 347031766 /nfs/dbraw/zinc/03/17/66/347031766.db2.gz DSTXRFJLULAVFV-UHFFFAOYSA-N 0 0 190.202 0.994 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC[C@@H]1C 611649140 347040917 /nfs/dbraw/zinc/04/09/17/347040917.db2.gz HEVKFKNOFBZCPX-WPRPVWTQSA-N 0 0 183.251 0.934 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1cnco1 611696132 347041699 /nfs/dbraw/zinc/04/16/99/347041699.db2.gz WBXSALVVHUWKTD-UHFFFAOYSA-N 0 0 193.206 0.954 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C[C@H]1CCOC1 612000826 347044351 /nfs/dbraw/zinc/04/43/51/347044351.db2.gz WGQBXTHUYHDZLI-BDAKNGLRSA-N 0 0 199.250 0.028 20 30 ACEDRN CCN(Cc1cn(C)nn1)[C@H](C)C#N 612120675 347045300 /nfs/dbraw/zinc/04/53/00/347045300.db2.gz LAACRFQNCJKZDL-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN COCC(=O)N1CCC[C@](C)(C#N)C1 612237914 347046125 /nfs/dbraw/zinc/04/61/25/347046125.db2.gz CLBFGBJNWNTODD-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cnn(C)c1C 612284378 347047098 /nfs/dbraw/zinc/04/70/98/347047098.db2.gz MWPNICUTXVUDRC-MRVPVSSYSA-N 0 0 195.222 0.214 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCO[C@H](C)[C@@H]1C 612512757 347050130 /nfs/dbraw/zinc/05/01/30/347050130.db2.gz JMQWQYUGFICKHW-YIZRAAEISA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](COC)C1CC1 612806518 347052166 /nfs/dbraw/zinc/05/21/66/347052166.db2.gz FTDUNTIUTYISPS-BDAKNGLRSA-N 0 0 199.250 0.075 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C1(C)COC1 613039849 347054544 /nfs/dbraw/zinc/05/45/44/347054544.db2.gz ITIUYOHYTCWAST-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](CC#N)NC(=O)C1(C)COC1 613039848 347054696 /nfs/dbraw/zinc/05/46/96/347054696.db2.gz ITIUYOHYTCWAST-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)c1cnc[nH]1 613038640 347054707 /nfs/dbraw/zinc/05/47/07/347054707.db2.gz BJDOWEDNQMGQMU-ZETCQYMHSA-N 0 0 192.222 0.832 20 30 ACEDRN N#CCNC(=O)c1coc(C2CC2)n1 613082292 347054715 /nfs/dbraw/zinc/05/47/15/347054715.db2.gz FHYANYFWXIQRSO-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]1(C)CCO[C@@H]1C 613443422 347059117 /nfs/dbraw/zinc/05/91/17/347059117.db2.gz KVSLKSIXWMRYDZ-KHQFGBGNSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(C)(COC)C1 614206997 347068777 /nfs/dbraw/zinc/06/87/77/347068777.db2.gz FUALGFBTSDEETI-QMMMGPOBSA-N 0 0 199.250 0.028 20 30 ACEDRN C[C@H]1CN(CC#N)C[C@@H](C)N1CC#N 614236456 347069178 /nfs/dbraw/zinc/06/91/78/347069178.db2.gz SHMIGMHSUXQRKD-AOOOYVTPSA-N 0 0 192.266 0.428 20 30 ACEDRN CC#CCCNC(=O)NC[C@H](C)C#N 614269895 347069995 /nfs/dbraw/zinc/06/99/95/347069995.db2.gz LPMKPGRGHFZISZ-SECBINFHSA-N 0 0 193.250 0.859 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1CC 614378565 347071288 /nfs/dbraw/zinc/07/12/88/347071288.db2.gz FGVLXCCKOYXNIJ-BWZBUEFSSA-N 0 0 169.224 0.448 20 30 ACEDRN CCCCC(=O)N1CC(O)(CC#N)C1 614707731 347073803 /nfs/dbraw/zinc/07/38/03/347073803.db2.gz WDSAYFGOCSPLDU-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN Cc1cn(CC(=O)NCC#N)c(C)n1 611165035 347035590 /nfs/dbraw/zinc/03/55/90/347035590.db2.gz ZANLZUZSZZZZSM-UHFFFAOYSA-N 0 0 192.222 0.140 20 30 ACEDRN COC(=O)[C@@H]1CCCCCN1CC#N 611575801 347040403 /nfs/dbraw/zinc/04/04/03/347040403.db2.gz VMIGXOTZFRMUMD-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CO[C@H](C)C1 615208562 347077396 /nfs/dbraw/zinc/07/73/96/347077396.db2.gz CDBJDZWXOOONNA-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN N#C[C@@]1(F)CCN(c2cnccn2)C1 615530525 347081232 /nfs/dbraw/zinc/08/12/32/347081232.db2.gz IRNOIATTXDGURK-VIFPVBQESA-N 0 0 192.197 0.919 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC[C@@H](F)C1 615747875 347083573 /nfs/dbraw/zinc/08/35/73/347083573.db2.gz YKUKUPZSPXFGNP-VXNVDRBHSA-N 0 0 187.214 0.494 20 30 ACEDRN CC1(C#N)CN(c2cc(C#N)ncn2)C1 619504764 347200396 /nfs/dbraw/zinc/20/03/96/347200396.db2.gz TYEQXKRVWKBRNC-UHFFFAOYSA-N 0 0 199.217 0.698 20 30 ACEDRN N#CCC(=O)N[C@H](CO)CC1CCC1 619450849 347200426 /nfs/dbraw/zinc/20/04/26/347200426.db2.gz LRCSRIPNZTWMIZ-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN N#C[C@@H]1COCCN1Cc1c[nH]cn1 619511097 347201330 /nfs/dbraw/zinc/20/13/30/347201330.db2.gz ICFMZTGJCGJXSG-SECBINFHSA-N 0 0 192.222 0.134 20 30 ACEDRN N#C[C@H]1CN(Cc2c[nH]cn2)CCO1 619510885 347201519 /nfs/dbraw/zinc/20/15/19/347201519.db2.gz YYBYXKYNMHKVJB-VIFPVBQESA-N 0 0 192.222 0.134 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CO[C@@H](C)C1 620591818 347216115 /nfs/dbraw/zinc/21/61/15/347216115.db2.gz VZAMXAGWVFMJCZ-DJLDLDEBSA-N 0 0 199.250 0.075 20 30 ACEDRN C=CCCOCC(=O)N[C@H]1C[C@H](O)C1 620872032 347219801 /nfs/dbraw/zinc/21/98/01/347219801.db2.gz NXOASOMJQDFZCL-KYZUINATSA-N 0 0 199.250 0.219 20 30 ACEDRN COC(=O)[C@@H](C)N(C)CC1(C#N)CC1 619512222 347201420 /nfs/dbraw/zinc/20/14/20/347201420.db2.gz FERHYFHJSSHAEX-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1nocc1C 633650139 347402789 /nfs/dbraw/zinc/40/27/89/347402789.db2.gz SRYQOPNPNAVBSJ-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=C[C@@H]1CCCCN1C(=O)C(N)=O 635866028 347449783 /nfs/dbraw/zinc/44/97/83/347449783.db2.gz APGWOQJZRWCBHN-SSDOTTSWSA-N 0 0 182.223 0.039 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1C[C@@H](O)C1 635970287 347452378 /nfs/dbraw/zinc/45/23/78/347452378.db2.gz MXGXRJACXHCTHN-DTORHVGOSA-N 0 0 181.235 0.239 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(COC)C1 640565370 347556794 /nfs/dbraw/zinc/55/67/94/347556794.db2.gz NTYJGWSRESMQAK-JTQLQIEISA-N 0 0 199.250 0.028 20 30 ACEDRN C=CCNC(=O)CNC(=O)[C@H]1C[C@@H]1C 642199063 347590950 /nfs/dbraw/zinc/59/09/50/347590950.db2.gz AZNCFRGAQBRYST-YUMQZZPRSA-N 0 0 196.250 0.061 20 30 ACEDRN C=CCNC(=O)CNC(=O)[C@@H]1C[C@@H]1C 642199061 347590963 /nfs/dbraw/zinc/59/09/63/347590963.db2.gz AZNCFRGAQBRYST-JGVFFNPUSA-N 0 0 196.250 0.061 20 30 ACEDRN C=C1CN(c2nccn(C)c2=O)C1 641658975 347578728 /nfs/dbraw/zinc/57/87/28/347578728.db2.gz MSFBTGROIBAEKF-UHFFFAOYSA-N 0 0 177.207 0.157 20 30 ACEDRN N#CCC(=O)NCc1cccc(O)c1 82275130 351634997 /nfs/dbraw/zinc/63/49/97/351634997.db2.gz URFZHJYHHTXKAQ-UHFFFAOYSA-N 0 0 190.202 0.922 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@@H]1CCCO1 82261519 351635012 /nfs/dbraw/zinc/63/50/12/351635012.db2.gz OBYJHRDTZVRBCD-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCOC1 48626568 351547610 /nfs/dbraw/zinc/54/76/10/351547610.db2.gz MJCHYKDOXCSYRW-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H]1OCC[C@@]1(C)NC(=O)CC#N 229019022 351806711 /nfs/dbraw/zinc/80/67/11/351806711.db2.gz QFPDODMKSXSBCQ-IONNQARKSA-N 0 0 182.223 0.584 20 30 ACEDRN C=C(CC)CN1C(=O)CNC1=O 307341552 352004926 /nfs/dbraw/zinc/00/49/26/352004926.db2.gz JULJFZTZYVQCDT-UHFFFAOYSA-N 0 0 168.196 0.504 20 30 ACEDRN C[C@@H](C#N)C(=O)N1C[C@H](O)C(C)(C)C1 307486470 352016452 /nfs/dbraw/zinc/01/64/52/352016452.db2.gz CEAPVUWKFLAWLG-YUMQZZPRSA-N 0 0 196.250 0.375 20 30 ACEDRN CNC(=O)CN(C)[C@H]1CC[C@@H](C#N)C1 334153586 352057032 /nfs/dbraw/zinc/05/70/32/352057032.db2.gz OVOPLENGIOQWLN-BDAKNGLRSA-N 0 0 195.266 0.356 20 30 ACEDRN CC[C@@]1(C)CN(C(=O)CC#N)CCO1 334378520 352067385 /nfs/dbraw/zinc/06/73/85/352067385.db2.gz HGQYLANWNVBDLC-JTQLQIEISA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C1CC1)C1COC1 334533756 352074439 /nfs/dbraw/zinc/07/44/39/352074439.db2.gz CNTCWSQDLZGPNQ-ZETCQYMHSA-N 0 0 194.234 0.536 20 30 ACEDRN CC1(C#N)CN(C(=O)C(C)(C)C#N)C1 335765874 352112727 /nfs/dbraw/zinc/11/27/27/352112727.db2.gz GTNRWTMAXQBJAD-UHFFFAOYSA-N 0 0 191.234 0.908 20 30 ACEDRN CC[C@@]1(O)CCN(C(=O)[C@H](C)C#N)C1 336116710 352126153 /nfs/dbraw/zinc/12/61/53/352126153.db2.gz VDQZFQNKRANNKJ-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN CC#CCCN1CC(=O)N[C@H](C)C1 336236301 352130868 /nfs/dbraw/zinc/13/08/68/352130868.db2.gz BUWYKMPTECALBC-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN CN(CC#N)C[C@@H]1CCC[C@@H]1O 336334596 352136816 /nfs/dbraw/zinc/13/68/16/352136816.db2.gz JFEBWHIAKDZMEV-IUCAKERBSA-N 0 0 168.240 0.603 20 30 ACEDRN N#CCN1CC[C@]2(CCOC2)C1 336552524 352145752 /nfs/dbraw/zinc/14/57/52/352145752.db2.gz FMPJFXGTXPGMKE-VIFPVBQESA-N 0 0 166.224 0.622 20 30 ACEDRN C#CC(=O)N[C@H]1CS[C@H](C)C1 575545109 352620814 /nfs/dbraw/zinc/62/08/14/352620814.db2.gz ZNLAEWZOBUDVJS-RNFRBKRXSA-N 0 0 169.249 0.630 20 30 ACEDRN C[C@H](NCCC#N)[C@H]1CN(C)CCO1 591756667 352917896 /nfs/dbraw/zinc/91/78/96/352917896.db2.gz NSNSTWFDKAGRJT-VHSXEESVSA-N 0 0 197.282 0.209 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1nccs1 44825797 409363701 /nfs/dbraw/zinc/36/37/01/409363701.db2.gz LDQDQVSBOUHUSK-ZCFIWIBFSA-N 0 0 195.247 0.919 20 30 ACEDRN CC(C)CN(CCC#N)CC(N)=O 49800723 409376723 /nfs/dbraw/zinc/37/67/23/409376723.db2.gz WMGYSMMQDKOQEQ-UHFFFAOYSA-N 0 0 183.255 0.343 20 30 ACEDRN C=CCCNC(=O)[C@H]1COCCN1C 663217972 409772389 /nfs/dbraw/zinc/77/23/89/409772389.db2.gz PFALBHWCLUIPMB-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN CCCOCn1cnc(C#N)cc1=O 530113342 267026306 /nfs/dbraw/zinc/02/63/06/267026306.db2.gz NRJUCZJOOPWHEA-UHFFFAOYSA-N 0 0 193.206 0.499 20 30 ACEDRN CCCOCn1cncc(C#N)c1=O 530109481 267026507 /nfs/dbraw/zinc/02/65/07/267026507.db2.gz NOGZFBSTLNFHCN-UHFFFAOYSA-N 0 0 193.206 0.499 20 30 ACEDRN CCCOCn1cnc(C#N)n1 530098516 267026730 /nfs/dbraw/zinc/02/67/30/267026730.db2.gz WRESVEGPOINMLK-UHFFFAOYSA-N 0 0 166.184 0.534 20 30 ACEDRN COCc1c(N)cc(N)cc1C#N 521401996 267494087 /nfs/dbraw/zinc/49/40/87/267494087.db2.gz VDZNCEPWHKHGEY-UHFFFAOYSA-N 0 0 177.207 0.869 20 30 ACEDRN COC(=O)[C@@H]1CC[C@@H]1C=O 39061198 325600851 /nfs/dbraw/zinc/60/08/51/325600851.db2.gz OQZAJVAZYFQWLP-PHDIDXHHSA-N 0 0 142.154 0.385 20 30 ACEDRN O=S1(=O)CCC[C@H](S)C1 68939378 325604945 /nfs/dbraw/zinc/60/49/45/325604945.db2.gz IGVMTMVYSOTFPA-YFKPBYRVSA-N 0 0 166.267 0.493 20 30 ACEDRN C#CCCn1ccnc1 82507154 325607569 /nfs/dbraw/zinc/60/75/69/325607569.db2.gz HPNGAKRZCAWRBQ-UHFFFAOYSA-N 0 0 120.155 0.906 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@H](C(=O)NCC#N)[C@@H]1C 83523656 325608469 /nfs/dbraw/zinc/60/84/69/325608469.db2.gz XUWKTSQYBGFBHK-BZNPZCIMSA-N 0 0 196.250 0.686 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@H](C(=O)NCC#N)[C@H]1C 83523657 325608493 /nfs/dbraw/zinc/60/84/93/325608493.db2.gz XUWKTSQYBGFBHK-RBXMUDONSA-N 0 0 196.250 0.686 20 30 ACEDRN Cc1nc(N)c(C#N)s1 84252027 325609068 /nfs/dbraw/zinc/60/90/68/325609068.db2.gz VPFJZALAHMKWCY-UHFFFAOYSA-N 0 0 139.183 0.905 20 30 in-vitro ACEDRN CC#CCn1cc(Cl)c(=O)[nH]c1=O 85632948 325610692 /nfs/dbraw/zinc/61/06/92/325610692.db2.gz HNSZHBLSNPAJCS-UHFFFAOYSA-N 0 0 198.609 0.213 20 30 ACEDRN N#CCNC(=O)[C@@H]1CCCCS1 87679909 325611531 /nfs/dbraw/zinc/61/15/31/325611531.db2.gz HLFKCZQYGDMUOP-ZETCQYMHSA-N 0 0 184.264 0.912 20 30 ACEDRN CC(=O)NC(C)(C)CS 238069806 325631404 /nfs/dbraw/zinc/63/14/04/325631404.db2.gz XWGPVTZOVPKRHZ-UHFFFAOYSA-N 0 0 147.243 0.831 20 30 ACEDRN N#C[C@]1(N)COc2ccccc2C1 260455221 325638377 /nfs/dbraw/zinc/63/83/77/325638377.db2.gz NVJMEYUFMVEHCY-JTQLQIEISA-N 0 0 174.203 0.843 20 30 ACEDRN Cn1ccnc1[C@@H]1OCC[C@H]1C=O 306679010 325639584 /nfs/dbraw/zinc/63/95/84/325639584.db2.gz AYFVSAJMEBCYLN-JGVFFNPUSA-N 0 0 180.207 0.697 20 30 ACEDRN N#CCCN1C(=O)NC2(CCC2)C1=O 334437219 325642098 /nfs/dbraw/zinc/64/20/98/325642098.db2.gz HWEZXINOXSXNEE-UHFFFAOYSA-N 0 0 193.206 0.375 20 30 ACEDRN C=CC[C@@]1(CO)CCNC1=O 521401119 325645496 /nfs/dbraw/zinc/64/54/96/325645496.db2.gz UDXRGMRCAWTLRR-QMMMGPOBSA-N 0 0 155.197 0.061 20 30 ACEDRN CO[C@]1([C@H]2C[C@H]2C=O)CCOC1 521401384 325645656 /nfs/dbraw/zinc/64/56/56/325645656.db2.gz XZWRMCXJCDOUBL-XHNCKOQMSA-N 0 0 170.208 0.627 20 30 ACEDRN CO[C@]1([C@H]2C[C@@H]2C=O)CCOC1 521401380 325645798 /nfs/dbraw/zinc/64/57/98/325645798.db2.gz XZWRMCXJCDOUBL-HRDYMLBCSA-N 0 0 170.208 0.627 20 30 ACEDRN CO[C@]1([C@@H]2C[C@H]2C=O)CCOC1 521401379 325645810 /nfs/dbraw/zinc/64/58/10/325645810.db2.gz XZWRMCXJCDOUBL-DJLDLDEBSA-N 0 0 170.208 0.627 20 30 ACEDRN C[C@@H]1[C@H](C(=O)NCC#N)[C@@H]1C1CC1 528328929 325656572 /nfs/dbraw/zinc/65/65/72/325656572.db2.gz IJECOGUMUPMQQO-XVYDVKMFSA-N 0 0 178.235 0.918 20 30 ACEDRN CCOC[C@@H]1CN(CC#N)CCO1 528722891 325659476 /nfs/dbraw/zinc/65/94/76/325659476.db2.gz UQPNSZUMIVHGQF-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN CCOC[C@H]1CN(CC#N)CCO1 528722884 325659686 /nfs/dbraw/zinc/65/96/86/325659686.db2.gz UQPNSZUMIVHGQF-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ncsc1C 529544934 325661937 /nfs/dbraw/zinc/66/19/37/325661937.db2.gz REWQCDNRBHYSKN-ZCFIWIBFSA-N 0 0 198.247 0.937 20 30 ACEDRN CC(C)O[C@@]1(C)C[C@H]1NC(=O)CC#N 529971039 325663167 /nfs/dbraw/zinc/66/31/67/325663167.db2.gz ZBGMKZGXVXHXKF-SCZZXKLOSA-N 0 0 196.250 0.972 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1nncs1 530185858 325665360 /nfs/dbraw/zinc/66/53/60/325665360.db2.gz XMKLDVGYBHAPCG-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN C=C[C@@H](C)ONC(=O)c1nncs1 530189163 325665454 /nfs/dbraw/zinc/66/54/54/325665454.db2.gz NMAXFJDJPYLWGB-RXMQYKEDSA-N 0 0 199.235 0.774 20 30 ACEDRN C=C(C)CONC(=O)c1nncs1 530189679 325665695 /nfs/dbraw/zinc/66/56/95/325665695.db2.gz SBYQMKNNRGFTBB-UHFFFAOYSA-N 0 0 199.235 0.776 20 30 ACEDRN N#CCc1nnc(CO)s1 536950356 325667745 /nfs/dbraw/zinc/66/77/45/325667745.db2.gz NUKFGXVAVVPDJR-UHFFFAOYSA-N 0 0 155.182 0.096 20 30 ACEDRN C=CCOC[C@@H]1CCNC(=O)C1 536952694 325668789 /nfs/dbraw/zinc/66/87/89/325668789.db2.gz HGVTYGVWUHKQFY-MRVPVSSYSA-N 0 0 169.224 0.715 20 30 ACEDRN CNC(=O)N(CCC#N)CCC#N 1698526 342960008 /nfs/dbraw/zinc/96/00/08/342960008.db2.gz CBEDLYXMIQVSNQ-UHFFFAOYSA-N 0 0 180.211 0.455 20 30 ACEDRN CCC(=O)N(OC(C)=O)C(C)=O 1714145 342961360 /nfs/dbraw/zinc/96/13/60/342961360.db2.gz LRVVTECPMPECPH-UHFFFAOYSA-N 0 0 173.168 0.250 20 30 ACEDRN CC[C@H](C#N)C(N)=O 1855178 342965162 /nfs/dbraw/zinc/96/51/62/342965162.db2.gz QIWORMKRMYXXJC-SCSAIBSYSA-N 0 0 112.132 0.021 20 30 ACEDRN N#CCNC(=O)c1ccc([N+](=O)[O-])o1 5582189 343004953 /nfs/dbraw/zinc/00/49/53/343004953.db2.gz KOCZSAWVCQKHMK-UHFFFAOYSA-N 0 0 195.134 0.441 20 30 ACEDRN CC[C@H](C)C(=O)N(CC#N)CC#N 5664506 343006251 /nfs/dbraw/zinc/00/62/51/343006251.db2.gz SGCJKBNBKNZQJQ-QMMMGPOBSA-N 0 0 179.223 0.908 20 30 ACEDRN CC[C@H](C)C(=O)NCC#N 5665077 343006316 /nfs/dbraw/zinc/00/63/16/343006316.db2.gz XVGJRRWCEYJTSE-LURJTMIESA-N 0 0 140.186 0.672 20 30 ACEDRN C[C@H](S)CCO 13540800 343036348 /nfs/dbraw/zinc/03/63/48/343036348.db2.gz PHRRYVOQWOVNLF-BYPYZUCNSA-N 0 0 106.190 0.687 20 30 in-vitro ACEDRN C=CCNC(=S)Nc1ccn(C)n1 13771487 343037339 /nfs/dbraw/zinc/03/73/39/343037339.db2.gz FQDRMPDKLHKSFR-UHFFFAOYSA-N 0 0 196.279 0.893 20 30 ACEDRN CN(CC#N)CC(C)(C)CO 17667899 343047094 /nfs/dbraw/zinc/04/70/94/343047094.db2.gz YXUQPXHJAXVTJE-UHFFFAOYSA-N 0 0 156.229 0.460 20 30 ACEDRN CN(CCO)CC(C)(C)C#N 17669929 343047468 /nfs/dbraw/zinc/04/74/68/343047468.db2.gz JUVPPQOVKOLBOQ-UHFFFAOYSA-N 0 0 156.229 0.460 20 30 ACEDRN COC(C)(C)CN(C)CC#N 17668018 343047461 /nfs/dbraw/zinc/04/74/61/343047461.db2.gz PMBYXCHJQZMSBV-UHFFFAOYSA-N 0 0 156.229 0.867 20 30 ACEDRN Cc1cc(NC(=O)CC#N)n(C)n1 19430521 343055064 /nfs/dbraw/zinc/05/50/64/343055064.db2.gz IQRLSNSBNPUGFS-UHFFFAOYSA-N 0 0 178.195 0.581 20 30 ACEDRN CNC(=O)COc1ccccc1C#N 19503897 343056517 /nfs/dbraw/zinc/05/65/17/343056517.db2.gz OKVCGQPJRULRJN-UHFFFAOYSA-N 0 0 190.202 0.683 20 30 ACEDRN CNC(=O)COc1cccc(C#N)c1 19519823 343057528 /nfs/dbraw/zinc/05/75/28/343057528.db2.gz YJSHXFMZEMZCND-UHFFFAOYSA-N 0 0 190.202 0.683 20 30 ACEDRN CC[C@H](C)NC(=O)CN(C)CCC#N 19834173 343061245 /nfs/dbraw/zinc/06/12/45/343061245.db2.gz HZXWWRCEDLAGOL-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CCC(=O)N(C)CCC#N 19833663 343061257 /nfs/dbraw/zinc/06/12/57/343061257.db2.gz BDNXNGUDCAMSFK-UHFFFAOYSA-N 0 0 140.186 0.768 20 30 ACEDRN CN(CCC#N)CC(=O)NCC1CC1 19834115 343061335 /nfs/dbraw/zinc/06/13/35/343061335.db2.gz QLZYAKCGCUWFPH-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CN(CCC#N)C(=O)C1CC1 19833665 343061360 /nfs/dbraw/zinc/06/13/60/343061360.db2.gz IBMJOVKNJBEWCN-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN CN(CCC#N)CC(=O)NC1CC1 19834198 343061369 /nfs/dbraw/zinc/06/13/69/343061369.db2.gz DIJIHFBDNBOACE-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1CCCO1 19833633 343061480 /nfs/dbraw/zinc/06/14/80/343061480.db2.gz INVHITWXZHGYEG-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1CCCO1 19833631 343061633 /nfs/dbraw/zinc/06/16/33/343061633.db2.gz INVHITWXZHGYEG-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CN(CCC#N)CCN1CCOCC1 19840682 343061757 /nfs/dbraw/zinc/06/17/57/343061757.db2.gz RTNLGGOKTOSTHE-UHFFFAOYSA-N 0 0 197.282 0.164 20 30 ACEDRN CN(CCC#N)C(=O)CC#N 19834791 343061863 /nfs/dbraw/zinc/06/18/63/343061863.db2.gz UQXPVAOQPXMMLG-UHFFFAOYSA-N 0 0 151.169 0.272 20 30 ACEDRN CCC(=O)N1CCN(CC#N)CC1 20180754 343068481 /nfs/dbraw/zinc/06/84/81/343068481.db2.gz NDUUNJAMVMYTKD-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN CCC(=O)N1CCN(CCC#N)CC1 20180913 343068576 /nfs/dbraw/zinc/06/85/76/343068576.db2.gz PQKHTLLJIHERNH-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CCOCC(=O)N(C)CCC#N 20252423 343069951 /nfs/dbraw/zinc/06/99/51/343069951.db2.gz KIHFQVJQPJIDRQ-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CN1CC(=O)N(CCCC#N)C1=O 20296468 343071240 /nfs/dbraw/zinc/07/12/40/343071240.db2.gz VAALABHKVKTRER-UHFFFAOYSA-N 0 0 181.195 0.184 20 30 ACEDRN CCCNC(=O)[C@@H](C)N(C)CCC#N 20360933 343071927 /nfs/dbraw/zinc/07/19/27/343071927.db2.gz SVWOZCLQRHKEAL-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN COC(=O)CCN(C)CCC#N 20433385 343073381 /nfs/dbraw/zinc/07/33/81/343073381.db2.gz IXHOYCKFBWYQBE-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN Cc1nc([N+](=O)[O-])c(C#N)n1C 26506568 343088735 /nfs/dbraw/zinc/08/87/35/343088735.db2.gz UZZVJKPYKYWIAE-UHFFFAOYSA-N 0 0 166.140 0.508 20 30 ACEDRN CN(CC#N)[C@@H]1CCCC[C@H]1O 31816468 343094109 /nfs/dbraw/zinc/09/41/09/343094109.db2.gz CZBCGGZQZJHMDJ-RKDXNWHRSA-N 0 0 168.240 0.745 20 30 ACEDRN CN(CC#N)[C@H]1CCCC[C@H]1O 31816473 343094198 /nfs/dbraw/zinc/09/41/98/343094198.db2.gz CZBCGGZQZJHMDJ-DTWKUNHWSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@H](CO)CS 32167076 343099507 /nfs/dbraw/zinc/09/95/07/343099507.db2.gz FCIVYWQHILCTLI-SCSAIBSYSA-N 0 0 106.190 0.545 20 30 in-vitro ACEDRN Cc1cc(N)nc(N)c1C#N 32600214 343102716 /nfs/dbraw/zinc/10/27/16/343102716.db2.gz JRPBIZFMAJTDLN-UHFFFAOYSA-N 0 0 148.169 0.426 20 30 ACEDRN C=CC1(O)CC1 33364559 343104633 /nfs/dbraw/zinc/10/46/33/343104633.db2.gz YVFKCLVVUXZYJI-UHFFFAOYSA-N 0 0 84.118 0.697 20 30 ACEDRN N#CCCN(CC#N)CCC#N 33799887 343106505 /nfs/dbraw/zinc/10/65/05/343106505.db2.gz MYHZWCDPOPFVDZ-UHFFFAOYSA-N 0 0 162.196 0.639 20 30 ACEDRN CCC#CCC=O 33834567 343107128 /nfs/dbraw/zinc/10/71/28/343107128.db2.gz SVLWJKVZOYJHOY-UHFFFAOYSA-N 0 0 96.129 0.989 20 30 in-vitro ACEDRN CC1OCCC(=O)C1=O 33951643 343108069 /nfs/dbraw/zinc/10/80/69/343108069.db2.gz YTKBKDDTNVNZLX-UHFFFAOYSA-N 0 0 128.127 0.765 20 30 in-vitro,metabolite ACEDRN CC1(C)[C@@H](C=O)[C@H]1C#N 34119783 343111395 /nfs/dbraw/zinc/11/13/95/343111395.db2.gz AJKIZZGLLRNUAM-RITPCOANSA-N 0 0 123.155 0.981 20 30 ACEDRN C=CCC(F)(CO)CO 34329065 343116647 /nfs/dbraw/zinc/11/66/47/343116647.db2.gz DVNIXXWWDWXGFV-UHFFFAOYSA-N 0 0 134.150 0.255 20 30 ACEDRN N#CCn1cccc(C#N)c1=O 34382019 343117915 /nfs/dbraw/zinc/11/79/15/343117915.db2.gz SPOCYTAETYTZBX-UHFFFAOYSA-N 0 0 159.148 0.244 20 30 ACEDRN C[C@H](O)CCC#N 34478395 343120090 /nfs/dbraw/zinc/12/00/90/343120090.db2.gz DDAZLAPWOWQGKS-YFKPBYRVSA-N 0 0 99.133 0.671 20 30 ACEDRN O=CC1(CO)CCCC1 34529866 343121048 /nfs/dbraw/zinc/12/10/48/343121048.db2.gz TYVMZSWNEDFDKQ-UHFFFAOYSA-N 0 0 128.171 0.738 20 30 ACEDRN C=CCCNC(=O)CC(=O)OCC 34534303 343121127 /nfs/dbraw/zinc/12/11/27/343121127.db2.gz SFTQWWAOUXHDHM-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#CC12OCC(C)(CO1)CO2 34588703 343122651 /nfs/dbraw/zinc/12/26/51/343122651.db2.gz UNEZEJGXAPAEGR-UHFFFAOYSA-N 0 0 154.165 0.357 20 30 ACEDRN Cc1ncc(C#N)cc1O 34612129 343123497 /nfs/dbraw/zinc/12/34/97/343123497.db2.gz YXXWVZXCQAFQEX-UHFFFAOYSA-N 0 0 134.138 0.967 20 30 ACEDRN COCCC(=O)N(C)CCC#N 34674904 343124206 /nfs/dbraw/zinc/12/42/06/343124206.db2.gz RCTWUXFSBYOJLB-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOCCC(=O)N(C)CCC#N 34674909 343124211 /nfs/dbraw/zinc/12/42/11/343124211.db2.gz OZPSKKSCZVXELW-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CN(CCC#N)C(=O)Cn1cccn1 34652755 343124249 /nfs/dbraw/zinc/12/42/49/343124249.db2.gz ROWGTRQDVUZHPX-UHFFFAOYSA-N 0 0 192.222 0.255 20 30 ACEDRN C[C@H](O)CNc1ncccc1C#N 35100504 343127970 /nfs/dbraw/zinc/12/79/70/343127970.db2.gz PAGNYDXZTJTSRV-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN CN(CCC#N)CCCO 35116510 343128474 /nfs/dbraw/zinc/12/84/74/343128474.db2.gz MEXCOOYJDMWFCT-UHFFFAOYSA-N 0 0 142.202 0.214 20 30 ACEDRN C[C@H](O)CNc1ccc(C#N)cn1 35118662 343128560 /nfs/dbraw/zinc/12/85/60/343128560.db2.gz NMUIXVOTOCWWGC-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H](Nc1ncccc1C#N)C(N)=O 35149183 343128928 /nfs/dbraw/zinc/12/89/28/343128928.db2.gz NVEJVDNLIBORCW-LURJTMIESA-N 0 0 190.206 0.239 20 30 ACEDRN C[C@H]1CN(CC#N)[C@H](C)CO1 35237065 343130165 /nfs/dbraw/zinc/13/01/65/343130165.db2.gz PHWVEWLOZABCAS-SFYZADRCSA-N 0 0 154.213 0.619 20 30 ACEDRN CC1(C)CN(CC#N)CCO1 35248435 343131021 /nfs/dbraw/zinc/13/10/21/343131021.db2.gz SHVTYCXBPHXLQN-UHFFFAOYSA-N 0 0 154.213 0.621 20 30 ACEDRN C=CCc1c(O)nc(CC)[nH]c1=O 35287799 343131840 /nfs/dbraw/zinc/13/18/40/343131840.db2.gz PRWNQZBBFQWWQF-UHFFFAOYSA-N 0 0 180.207 0.766 20 30 ACEDRN COC(=O)[C@H](NCC#N)C(C)C 35346707 343132172 /nfs/dbraw/zinc/13/21/72/343132172.db2.gz MOJMCVULMFBESB-SSDOTTSWSA-N 0 0 170.212 0.297 20 30 ACEDRN COC(=O)[C@@H](NCC#N)C(C)C 35346706 343132380 /nfs/dbraw/zinc/13/23/80/343132380.db2.gz MOJMCVULMFBESB-ZETCQYMHSA-N 0 0 170.212 0.297 20 30 ACEDRN C[C@H](CO)Nc1ncccc1C#N 35606973 343134754 /nfs/dbraw/zinc/13/47/54/343134754.db2.gz MVFZGTLDTITXTI-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H](CO)Nc1cc(C#N)ccn1 35606951 343134858 /nfs/dbraw/zinc/13/48/58/343134858.db2.gz DIUSENMPSLGMMR-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H]1COCCN1C(=O)CC#N 35776957 343138953 /nfs/dbraw/zinc/13/89/53/343138953.db2.gz XMLDWCJGHQPFBR-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)[C@H](C)CO1 35787717 343139246 /nfs/dbraw/zinc/13/92/46/343139246.db2.gz CBXYVQGQJGQPBI-SFYZADRCSA-N 0 0 182.223 0.536 20 30 ACEDRN CC[C@H](CC#N)N[C@H](C)C(N)=O 35794617 343139568 /nfs/dbraw/zinc/13/95/68/343139568.db2.gz YMQGTMCMTBQSMM-RNFRBKRXSA-N 0 0 169.228 0.142 20 30 ACEDRN CC[C@@H](CC#N)N[C@H](C)C(N)=O 35794614 343139684 /nfs/dbraw/zinc/13/96/84/343139684.db2.gz YMQGTMCMTBQSMM-RQJHMYQMSA-N 0 0 169.228 0.142 20 30 ACEDRN CC[C@H](CC#N)N[C@@H](C)C(N)=O 35794610 343139712 /nfs/dbraw/zinc/13/97/12/343139712.db2.gz YMQGTMCMTBQSMM-NKWVEPMBSA-N 0 0 169.228 0.142 20 30 ACEDRN CC[C@@H](CC#N)N[C@@H](C)C(N)=O 35794607 343139784 /nfs/dbraw/zinc/13/97/84/343139784.db2.gz YMQGTMCMTBQSMM-BQBZGAKWSA-N 0 0 169.228 0.142 20 30 ACEDRN OCCC#Cc1ncnc2[nH]cnc12 35874449 343140156 /nfs/dbraw/zinc/14/01/56/343140156.db2.gz RMBWNEQZUMWFHD-UHFFFAOYSA-N 0 0 188.190 0.087 20 30 ACEDRN CN(CCC#N)C(=O)c1cn[nH]c1 36163418 343140819 /nfs/dbraw/zinc/14/08/19/343140819.db2.gz FYIZAEUJKDXBQH-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CCOCCNC(=O)CC#N 36230228 343142046 /nfs/dbraw/zinc/14/20/46/343142046.db2.gz XSCQHEVKGJBKCX-UHFFFAOYSA-N 0 0 156.185 0.053 20 30 ACEDRN CC1(C)CN(C(=O)CC#N)CCO1 36232601 343142204 /nfs/dbraw/zinc/14/22/04/343142204.db2.gz VWIUJMVUIOTZFK-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC[C@@H]1COCCN1C(=O)CC#N 36326866 343143819 /nfs/dbraw/zinc/14/38/19/343143819.db2.gz OCPRQCSRNFFBLT-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC[C@H]1COCCN1C(=O)CC#N 36326867 343143910 /nfs/dbraw/zinc/14/39/10/343143910.db2.gz OCPRQCSRNFFBLT-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN COC1=CCCC1=O 36419584 343144996 /nfs/dbraw/zinc/14/49/96/343144996.db2.gz ZZPUYKVNYPHISS-UHFFFAOYSA-N 0 0 112.128 0.880 20 30 in-vitro ACEDRN CCOC(=O)CCN(C)CCC#N 36671333 343146928 /nfs/dbraw/zinc/14/69/28/343146928.db2.gz KYELSQLODLOUHO-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN C[C@H](C#N)CN1C(=O)NC(C)(C)C1=O 36668340 343147036 /nfs/dbraw/zinc/14/70/36/343147036.db2.gz FLXAGJQDQPLSEE-ZCFIWIBFSA-N 0 0 195.222 0.476 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)OC 36678401 343147525 /nfs/dbraw/zinc/14/75/25/343147525.db2.gz VBNXHUUCYYSZAA-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)OC 36678400 343147714 /nfs/dbraw/zinc/14/77/14/343147714.db2.gz VBNXHUUCYYSZAA-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CCCNC(=O)CN[C@@H](CC)CC#N 36781122 343150628 /nfs/dbraw/zinc/15/06/28/343150628.db2.gz ZGEVUZYPOHTGOO-VIFPVBQESA-N 0 0 197.282 0.794 20 30 ACEDRN CCCNC(=O)CN[C@H](CC)CC#N 36781124 343150679 /nfs/dbraw/zinc/15/06/79/343150679.db2.gz ZGEVUZYPOHTGOO-SECBINFHSA-N 0 0 197.282 0.794 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)NC1CC1 36782525 343150692 /nfs/dbraw/zinc/15/06/92/343150692.db2.gz YDKRWAFQIJLHEA-QMMMGPOBSA-N 0 0 195.266 0.547 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)NC(C)C 36781783 343150729 /nfs/dbraw/zinc/15/07/29/343150729.db2.gz KMDRZDMQVSIEQE-VIFPVBQESA-N 0 0 197.282 0.793 20 30 ACEDRN CCNC(=O)CN[C@@H](CC)CC#N 36780552 343150752 /nfs/dbraw/zinc/15/07/52/343150752.db2.gz FAHWZSOFSHTVMT-QMMMGPOBSA-N 0 0 183.255 0.404 20 30 ACEDRN CCNC(=O)CN[C@H](CC)CC#N 36780553 343150767 /nfs/dbraw/zinc/15/07/67/343150767.db2.gz FAHWZSOFSHTVMT-MRVPVSSYSA-N 0 0 183.255 0.404 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)NC(C)C 36781785 343150770 /nfs/dbraw/zinc/15/07/70/343150770.db2.gz KMDRZDMQVSIEQE-SECBINFHSA-N 0 0 197.282 0.793 20 30 ACEDRN Cc1n[nH]cc1CNCCC#N 36901684 343154010 /nfs/dbraw/zinc/15/40/10/343154010.db2.gz HPXZWKPIYHATNV-UHFFFAOYSA-N 0 0 164.212 0.721 20 30 ACEDRN C[C@H](O)C(=O)Nc1cccc(C#N)c1 36949550 343155859 /nfs/dbraw/zinc/15/58/59/343155859.db2.gz UQGQXHDAJXJQFP-ZETCQYMHSA-N 0 0 190.202 0.878 20 30 ACEDRN CCCN(C)C(=O)CC#N 37098588 343159704 /nfs/dbraw/zinc/15/97/04/343159704.db2.gz JDKZEFSKDQFOTH-UHFFFAOYSA-N 0 0 140.186 0.768 20 30 ACEDRN C=CCCOCC(=O)N(C)CCC#N 37139055 343161013 /nfs/dbraw/zinc/16/10/13/343161013.db2.gz QDYFLOMKIRTCDN-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=CCOCC(=O)N(C)CCC#N 37138959 343161063 /nfs/dbraw/zinc/16/10/63/343161063.db2.gz SIIBWPLJFGBHSK-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN CCCOCC(=O)N(C)CCC#N 37139176 343161105 /nfs/dbraw/zinc/16/11/05/343161105.db2.gz LIZCNMISELTAER-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CN(CCC#N)C(=O)COCC1CC1 37138527 343161120 /nfs/dbraw/zinc/16/11/20/343161120.db2.gz GRWQUPKFDCBHBU-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CN(C(=O)CC#N)[C@@H]1CCSC1 37175173 343162103 /nfs/dbraw/zinc/16/21/03/343162103.db2.gz FXMRQIOLRZJAIB-SSDOTTSWSA-N 0 0 184.264 0.864 20 30 ACEDRN CCN(C)C(=O)CN(C)CCC#N 37223391 343162634 /nfs/dbraw/zinc/16/26/34/343162634.db2.gz IWHQCUCAYMZXOU-UHFFFAOYSA-N 0 0 183.255 0.310 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)NC 37224915 343163087 /nfs/dbraw/zinc/16/30/87/343163087.db2.gz HPTBLOWKLAZCSN-ZETCQYMHSA-N 0 0 169.228 0.014 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)N(C)C 37225482 343163376 /nfs/dbraw/zinc/16/33/76/343163376.db2.gz RQUNPTIBVJZTFO-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CN(CCCC#N)CC(=O)N(C)C 37249404 343164160 /nfs/dbraw/zinc/16/41/60/343164160.db2.gz YDMRRJIBIFAFRQ-UHFFFAOYSA-N 0 0 183.255 0.310 20 30 ACEDRN C[C@H](C#N)CN(C)CC(=O)N(C)C 37249406 343164383 /nfs/dbraw/zinc/16/43/83/343164383.db2.gz NGOUETYDTKFVKN-MRVPVSSYSA-N 0 0 183.255 0.166 20 30 ACEDRN COC(=O)CCCN(C)CCC#N 37286347 343165081 /nfs/dbraw/zinc/16/50/81/343165081.db2.gz DWPDESQUPUATHS-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CN(CC(N)=O)c1ccc(C#N)cc1 37269149 343165492 /nfs/dbraw/zinc/16/54/92/343165492.db2.gz QWEMKFGYEWSYFK-UHFFFAOYSA-N 0 0 189.218 0.480 20 30 ACEDRN CN(Cc1cccnc1)C(=O)CC#N 37409340 343168135 /nfs/dbraw/zinc/16/81/35/343168135.db2.gz CFNIZCRBASAZIM-UHFFFAOYSA-N 0 0 189.218 0.954 20 30 ACEDRN CN(Cc1ccncc1)C(=O)CC#N 37409351 343168188 /nfs/dbraw/zinc/16/81/88/343168188.db2.gz VHBHPSAHXRIPRG-UHFFFAOYSA-N 0 0 189.218 0.954 20 30 ACEDRN CN(Cc1ccccn1)C(=O)CC#N 37409371 343168265 /nfs/dbraw/zinc/16/82/65/343168265.db2.gz LJUDCMGYOKYWCR-UHFFFAOYSA-N 0 0 189.218 0.954 20 30 ACEDRN CCOC(=O)CN[C@@H](CC)CC#N 37472659 343170421 /nfs/dbraw/zinc/17/04/21/343170421.db2.gz RNCQBUCNUZJMFV-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)CCO1 37504509 343172044 /nfs/dbraw/zinc/17/20/44/343172044.db2.gz KPXFUMVZXQMDNU-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)CCO1 37504510 343172177 /nfs/dbraw/zinc/17/21/77/343172177.db2.gz KPXFUMVZXQMDNU-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CN(CC(F)(F)F)C(=O)CC#N 37665094 343173478 /nfs/dbraw/zinc/17/34/78/343173478.db2.gz IFLHZDXGIZBMNI-UHFFFAOYSA-N 0 0 180.129 0.921 20 30 ACEDRN C[C@H](O)CN(C)CCC#N 37687937 343174082 /nfs/dbraw/zinc/17/40/82/343174082.db2.gz DPUSPVSUPQQPNH-ZETCQYMHSA-N 0 0 142.202 0.213 20 30 ACEDRN CC[C@@H](O)CN(C)CCC#N 37688877 343174537 /nfs/dbraw/zinc/17/45/37/343174537.db2.gz NUBXYDTZDVEVND-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN CN(CCC#N)CC(C)(C)O 37692367 343174661 /nfs/dbraw/zinc/17/46/61/343174661.db2.gz YLJGZMFSPFQYTM-UHFFFAOYSA-N 0 0 156.229 0.603 20 30 ACEDRN Cc1ccc(C(=O)NCC#N)cc1O 37714214 343176587 /nfs/dbraw/zinc/17/65/87/343176587.db2.gz QYJYREUAIVKMDX-UHFFFAOYSA-N 0 0 190.202 0.954 20 30 ACEDRN Cc1ccoc1C(=O)NCC#N 37714211 343176590 /nfs/dbraw/zinc/17/65/90/343176590.db2.gz MSAQHOOJTOEJMC-UHFFFAOYSA-N 0 0 164.164 0.841 20 30 ACEDRN Cc1ccc(C(=O)NCC#N)c(O)c1 37714298 343176595 /nfs/dbraw/zinc/17/65/95/343176595.db2.gz DOJHNQLUWHLPBN-UHFFFAOYSA-N 0 0 190.202 0.954 20 30 ACEDRN Cc1nn(C)c(C)c1C(=O)NCC#N 37714305 343176635 /nfs/dbraw/zinc/17/66/35/343176635.db2.gz AMRBMYDZBRLWKA-UHFFFAOYSA-N 0 0 192.222 0.290 20 30 ACEDRN Cc1ccc(O)c(C(=O)NCC#N)c1 37714240 343176653 /nfs/dbraw/zinc/17/66/53/343176653.db2.gz GCEZZXKHRNRMBC-UHFFFAOYSA-N 0 0 190.202 0.954 20 30 ACEDRN Cc1ncsc1C(=O)NCC#N 37714281 343176807 /nfs/dbraw/zinc/17/68/07/343176807.db2.gz OCKOYGMCPODJME-UHFFFAOYSA-N 0 0 181.220 0.705 20 30 ACEDRN CCN(CCC#N)C(=O)c1cn[nH]c1 37842305 343178562 /nfs/dbraw/zinc/17/85/62/343178562.db2.gz WMECWIPTCBGYIL-UHFFFAOYSA-N 0 0 192.222 0.785 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1cn[nH]c1 37842096 343178636 /nfs/dbraw/zinc/17/86/36/343178636.db2.gz VFPIIGKNLLITBJ-SSDOTTSWSA-N 0 0 192.222 0.641 20 30 ACEDRN COC(=O)CN[C@H](C)CC#N 37871090 343178923 /nfs/dbraw/zinc/17/89/23/343178923.db2.gz JAVQSPSQRCAAHB-ZCFIWIBFSA-N 0 0 156.185 0.051 20 30 ACEDRN CN(CCO)c1ccc(C#N)cc1 37855539 343179014 /nfs/dbraw/zinc/17/90/14/343179014.db2.gz UKGSIHIJEOWAKP-UHFFFAOYSA-N 0 0 176.219 0.987 20 30 ACEDRN COC(=O)CN[C@@H](C)CC#N 37871089 343179087 /nfs/dbraw/zinc/17/90/87/343179087.db2.gz JAVQSPSQRCAAHB-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN CCCNC(=O)CN[C@H](C)CC#N 37871484 343179344 /nfs/dbraw/zinc/17/93/44/343179344.db2.gz CNBSBOAERHKPEW-MRVPVSSYSA-N 0 0 183.255 0.404 20 30 ACEDRN C[C@H](CC#N)NCC(=O)NC1CC1 37871488 343179298 /nfs/dbraw/zinc/17/92/98/343179298.db2.gz WFKIZXMWERFPBR-SSDOTTSWSA-N 0 0 181.239 0.157 20 30 ACEDRN CCNC(=O)CN[C@@H](C)CC#N 37871481 343179359 /nfs/dbraw/zinc/17/93/59/343179359.db2.gz YHKLSKBBPAMFNZ-ZETCQYMHSA-N 0 0 169.228 0.014 20 30 ACEDRN CC(C)NC(=O)CN[C@H](C)CC#N 37871486 343179383 /nfs/dbraw/zinc/17/93/83/343179383.db2.gz NNQMINZZHVZTKT-MRVPVSSYSA-N 0 0 183.255 0.403 20 30 ACEDRN CCCNC(=O)CN[C@@H](C)CC#N 37871483 343179427 /nfs/dbraw/zinc/17/94/27/343179427.db2.gz CNBSBOAERHKPEW-QMMMGPOBSA-N 0 0 183.255 0.404 20 30 ACEDRN C[C@@H](CC#N)NCC(=O)NC1CC1 37871487 343179493 /nfs/dbraw/zinc/17/94/93/343179493.db2.gz WFKIZXMWERFPBR-ZETCQYMHSA-N 0 0 181.239 0.157 20 30 ACEDRN CCN(CCO)c1cc(C#N)ccn1 37900447 343179811 /nfs/dbraw/zinc/17/98/11/343179811.db2.gz NJTRJNDZLRIUDX-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN CN(CCO)c1cc(C#N)ccn1 37899590 343179906 /nfs/dbraw/zinc/17/99/06/343179906.db2.gz KHLFNAUUOVGTNS-UHFFFAOYSA-N 0 0 177.207 0.382 20 30 ACEDRN CN(CCC#N)C(=O)C(F)(F)F 37979710 343183140 /nfs/dbraw/zinc/18/31/40/343183140.db2.gz YSOVIOXSFFFXJT-UHFFFAOYSA-N 0 0 180.129 0.921 20 30 ACEDRN CC[C@H](C)NC(=O)CCNCCC#N 38014708 343183720 /nfs/dbraw/zinc/18/37/20/343183720.db2.gz QVMQIKHRMGOHFZ-VIFPVBQESA-N 0 0 197.282 0.794 20 30 ACEDRN N#CCCn1cnc([N+](=O)[O-])c1 38234163 343185979 /nfs/dbraw/zinc/18/59/79/343185979.db2.gz YKPYOLBLHBADLB-UHFFFAOYSA-N 0 0 166.140 0.705 20 30 ACEDRN CN(C)C(=O)CCS 38281991 343186587 /nfs/dbraw/zinc/18/65/87/343186587.db2.gz UXBJXJHRVOEYPA-UHFFFAOYSA-N 0 0 133.216 0.395 20 30 ACEDRN Cc1ccc(N)c(C#N)n1 39051040 343193539 /nfs/dbraw/zinc/19/35/39/343193539.db2.gz IWHNVXIVNYTMHA-UHFFFAOYSA-N 0 0 133.154 0.844 20 30 ACEDRN Cc1cccc(C#CCO)n1 39049661 343193559 /nfs/dbraw/zinc/19/35/59/343193559.db2.gz WWGSGDUAHBSTER-UHFFFAOYSA-N 0 0 147.177 0.734 20 30 ACEDRN Cc1ncnc(C#N)c1C 39052609 343194015 /nfs/dbraw/zinc/19/40/15/343194015.db2.gz XONDZYJZKUQTQP-UHFFFAOYSA-N 0 0 133.154 0.965 20 30 ACEDRN CN(/C(N)=N/O)c1ccccc1 39255611 343208750 /nfs/dbraw/zinc/20/87/50/343208750.db2.gz SXKFILUUFNWYCE-UHFFFAOYSA-N 0 0 165.196 0.827 20 30 ACEDRN C=CCn1nnnc1SC 39415771 343212167 /nfs/dbraw/zinc/21/21/67/343212167.db2.gz QVXAHMJGCJTABQ-UHFFFAOYSA-N 0 0 156.214 0.581 20 30 ACEDRN CCC(=O)NC(C)(C)C#N 40221260 343215730 /nfs/dbraw/zinc/21/57/30/343215730.db2.gz WJOIXJDXMKMVJX-UHFFFAOYSA-N 0 0 140.186 0.815 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccncc1 40350475 343216495 /nfs/dbraw/zinc/21/64/95/343216495.db2.gz PCGNPFNUNJIDRT-SSDOTTSWSA-N 0 0 175.191 0.723 20 30 ACEDRN Cc1c(C(=O)N[C@@H](C)C#N)cnn1C 40350257 343216502 /nfs/dbraw/zinc/21/65/02/343216502.db2.gz HOZGYXBUOFKRBP-LURJTMIESA-N 0 0 192.222 0.370 20 30 ACEDRN CCOCC(=O)NC(C)(C)C#N 40349654 343216607 /nfs/dbraw/zinc/21/66/07/343216607.db2.gz WVOIBRFYJRITPT-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)COCC 40352288 343216677 /nfs/dbraw/zinc/21/66/77/343216677.db2.gz DNEXORSBPDMZSA-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1C[C@H]1C 40350597 343216686 /nfs/dbraw/zinc/21/66/86/343216686.db2.gz UVBCVZWRKUHQMH-VQVTYTSYSA-N 0 0 152.197 0.671 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@H]1CCCO1 40350619 343216715 /nfs/dbraw/zinc/21/67/15/343216715.db2.gz DTTCLLFGDQPCNB-RNFRBKRXSA-N 0 0 168.196 0.194 20 30 ACEDRN CCC(=O)N[C@@H](C#N)CC 40351501 343216733 /nfs/dbraw/zinc/21/67/33/343216733.db2.gz NDCHDXUDKUXMFG-ZCFIWIBFSA-N 0 0 140.186 0.815 20 30 ACEDRN CCOCC(=O)N[C@H](C#N)CC 40350846 343216746 /nfs/dbraw/zinc/21/67/46/343216746.db2.gz LOCJVHCYKWIACD-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CCC[C@H](C#N)NC(=O)COCC 40352290 343216815 /nfs/dbraw/zinc/21/68/15/343216815.db2.gz DNEXORSBPDMZSA-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCCO1 40351722 343216894 /nfs/dbraw/zinc/21/68/94/343216894.db2.gz VZGHXMJQPUMPDM-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN CCOCC(=O)N[C@@H](C#N)CC 40350848 343216897 /nfs/dbraw/zinc/21/68/97/343216897.db2.gz LOCJVHCYKWIACD-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCCO1 40351725 343216927 /nfs/dbraw/zinc/21/69/27/343216927.db2.gz VZGHXMJQPUMPDM-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@H]1CCCO1 40358416 343217183 /nfs/dbraw/zinc/21/71/83/343217183.db2.gz IPNMQSKOAVMYNT-PSASIEDQSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@@H]1CCCO1 40358410 343217188 /nfs/dbraw/zinc/21/71/88/343217188.db2.gz IPNMQSKOAVMYNT-WPRPVWTQSA-N 0 0 196.250 0.974 20 30 ACEDRN CCOCC(=O)N[C@@](C)(C#N)CC 40357459 343217236 /nfs/dbraw/zinc/21/72/36/343217236.db2.gz IKZGRRLDDWYRLE-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOCC(=O)N[C@](C)(C#N)CC 40357457 343217260 /nfs/dbraw/zinc/21/72/60/343217260.db2.gz IKZGRRLDDWYRLE-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN CCC[C@H](C#N)NS(=O)(=O)CC 40364029 343217358 /nfs/dbraw/zinc/21/73/58/343217358.db2.gz YMPKZNRNYCLGGW-SSDOTTSWSA-N 0 0 190.268 0.618 20 30 ACEDRN CCCS(=O)(=O)N[C@H](C#N)CC 40363406 343217470 /nfs/dbraw/zinc/21/74/70/343217470.db2.gz QRAHUGFMSQLNLF-ZETCQYMHSA-N 0 0 190.268 0.618 20 30 ACEDRN CCC[C@@H](C#N)NS(=O)(=O)CC 40364028 343217563 /nfs/dbraw/zinc/21/75/63/343217563.db2.gz YMPKZNRNYCLGGW-ZETCQYMHSA-N 0 0 190.268 0.618 20 30 ACEDRN Cc1nnc(NCCO)c(C#N)c1C 40432292 343217776 /nfs/dbraw/zinc/21/77/76/343217776.db2.gz XFAJIDHCOVVNJK-UHFFFAOYSA-N 0 0 192.222 0.369 20 30 ACEDRN Cc1cc(=O)n(CCC#N)cn1 40728266 343222761 /nfs/dbraw/zinc/22/27/61/343222761.db2.gz KYLWSRKYHZSOLE-UHFFFAOYSA-N 0 0 163.180 0.465 20 30 ACEDRN Cc1nc(SCC#N)n[nH]1 41042113 343226044 /nfs/dbraw/zinc/22/60/44/343226044.db2.gz RLOSHQMVQTYCCG-UHFFFAOYSA-N 0 0 154.198 0.729 20 30 ACEDRN CCCC(=O)N[C@@H](C)C#N 41043207 343226158 /nfs/dbraw/zinc/22/61/58/343226158.db2.gz KGOOITZPOCRMRB-LURJTMIESA-N 0 0 140.186 0.815 20 30 ACEDRN C[C@H](C#N)CNCc1cnn(C)c1 41054861 343228572 /nfs/dbraw/zinc/22/85/72/343228572.db2.gz MKPTZJXKCKELOX-MRVPVSSYSA-N 0 0 178.239 0.669 20 30 ACEDRN C[C@H](CC#N)NCc1cnn(C)c1 41054915 343228775 /nfs/dbraw/zinc/22/87/75/343228775.db2.gz VWUXRAXDFUEUMK-MRVPVSSYSA-N 0 0 178.239 0.812 20 30 ACEDRN C=CCNC(=O)Cn1cc(Cl)cn1 41368015 343234541 /nfs/dbraw/zinc/23/45/41/343234541.db2.gz RDOFYADKHBUTGL-UHFFFAOYSA-N 0 0 199.641 0.839 20 30 ACEDRN C#CCNC(=O)c1c(C)noc1C 41635550 343235047 /nfs/dbraw/zinc/23/50/47/343235047.db2.gz QIFYRBUOROIDOD-UHFFFAOYSA-N 0 0 178.191 0.654 20 30 ACEDRN C#CCN1CCO[C@H](CC)C1 41639364 343235330 /nfs/dbraw/zinc/23/53/30/343235330.db2.gz XRUXIXCDADAYAE-SECBINFHSA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCNC(=O)c1ccoc1 41636201 343235343 /nfs/dbraw/zinc/23/53/43/343235343.db2.gz ULRBOCQOAQBNJK-UHFFFAOYSA-N 0 0 149.149 0.643 20 30 ACEDRN C#CCN1CCOC(C)(C)C1 41639348 343235362 /nfs/dbraw/zinc/23/53/62/343235362.db2.gz YPBASBYYZOTOQQ-UHFFFAOYSA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCN1C[C@H](C)OC[C@H]1C 41639352 343235397 /nfs/dbraw/zinc/23/53/97/343235397.db2.gz JHWBGFYSILCNKK-BDAKNGLRSA-N 0 0 153.225 0.729 20 30 ACEDRN C#CCNC(=O)NC(C)(C)C 41635911 343235438 /nfs/dbraw/zinc/23/54/38/343235438.db2.gz IWTIWXMGRCEXIL-UHFFFAOYSA-N 0 0 154.213 0.717 20 30 ACEDRN C#CCNC(=O)CC(F)(F)F 41637877 343235441 /nfs/dbraw/zinc/23/54/41/343235441.db2.gz UKXKKXPTMVCBMZ-UHFFFAOYSA-N 0 0 165.114 0.688 20 30 ACEDRN C#CCNC(=O)c1cccn1C 41636642 343235450 /nfs/dbraw/zinc/23/54/50/343235450.db2.gz PVBLDCADIAHOKU-UHFFFAOYSA-N 0 0 162.192 0.388 20 30 ACEDRN C#CCNC(=O)c1scnc1C 41639387 343235529 /nfs/dbraw/zinc/23/55/29/343235529.db2.gz XMOCGCMDEHQKQV-UHFFFAOYSA-N 0 0 180.232 0.815 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)C1 41664163 343235538 /nfs/dbraw/zinc/23/55/38/343235538.db2.gz FNOIPPMWFFZORF-ZETCQYMHSA-N 0 0 152.197 0.768 20 30 ACEDRN C#CCNC(=O)c1cc([N+](=O)[O-])c[nH]1 41635777 343235542 /nfs/dbraw/zinc/23/55/42/343235542.db2.gz MFOKDNPDBLIZAD-UHFFFAOYSA-N 0 0 193.162 0.286 20 30 ACEDRN C#CCNC(=O)c1occc1C 41635905 343235556 /nfs/dbraw/zinc/23/55/56/343235556.db2.gz ZEQPKGVEQJVKRA-UHFFFAOYSA-N 0 0 163.176 0.951 20 30 ACEDRN C#CCN1CCO[C@@H](CC)C1 41639367 343235558 /nfs/dbraw/zinc/23/55/58/343235558.db2.gz XRUXIXCDADAYAE-VIFPVBQESA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCN1C[C@@H](C)OC[C@H]1C 41639350 343235595 /nfs/dbraw/zinc/23/55/95/343235595.db2.gz JHWBGFYSILCNKK-RKDXNWHRSA-N 0 0 153.225 0.729 20 30 ACEDRN C#CCNC(=O)[C@@H](C)n1cccn1 41637883 343235642 /nfs/dbraw/zinc/23/56/42/343235642.db2.gz KTCGPERAPXHKOI-MRVPVSSYSA-N 0 0 177.207 0.194 20 30 ACEDRN C#CCNC(=O)NC(C)C 41636313 343235684 /nfs/dbraw/zinc/23/56/84/343235684.db2.gz SWGYIPBCIJCKOG-UHFFFAOYSA-N 0 0 140.186 0.327 20 30 ACEDRN C#CCNC(=O)NCCC 41635913 343235709 /nfs/dbraw/zinc/23/57/09/343235709.db2.gz WQCLUAIWCJTHGR-UHFFFAOYSA-N 0 0 140.186 0.329 20 30 ACEDRN C#CCNC(=O)c1cc(C)no1 41636115 343235711 /nfs/dbraw/zinc/23/57/11/343235711.db2.gz VCOAIMJEPKKGAI-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN C#CCNC(=O)[C@H](C)n1cccn1 41637880 343235733 /nfs/dbraw/zinc/23/57/33/343235733.db2.gz KTCGPERAPXHKOI-QMMMGPOBSA-N 0 0 177.207 0.194 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CC(C)(C)O1 41680635 343236114 /nfs/dbraw/zinc/23/61/14/343236114.db2.gz ZZNGSGAWDNLSPI-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN CCCN(CCO)CCC#N 42207087 343237856 /nfs/dbraw/zinc/23/78/56/343237856.db2.gz OQSJOQGEFURICO-UHFFFAOYSA-N 0 0 156.229 0.604 20 30 ACEDRN CCCCN(CCO)CCC#N 42207036 343238033 /nfs/dbraw/zinc/23/80/33/343238033.db2.gz QUXJSXOMQAGOJX-UHFFFAOYSA-N 0 0 170.256 0.994 20 30 ACEDRN CN(CCC#N)Cc1cnn(C)c1 42211354 343238067 /nfs/dbraw/zinc/23/80/67/343238067.db2.gz FQAFULLUMSGXMM-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN N#CCCCCN1CCNC(=O)C1 42224152 343238426 /nfs/dbraw/zinc/23/84/26/343238426.db2.gz VNXLRQRSFJEVIK-UHFFFAOYSA-N 0 0 181.239 0.112 20 30 ACEDRN CN(CC#N)Cc1cnn(C)c1 42226992 343238472 /nfs/dbraw/zinc/23/84/72/343238472.db2.gz YBEVHDSQBWMQHK-UHFFFAOYSA-N 0 0 164.212 0.375 20 30 ACEDRN N#CCCN1CCC(CC(N)=O)CC1 42247874 343238743 /nfs/dbraw/zinc/23/87/43/343238743.db2.gz PPRLVBAPEAVMAW-UHFFFAOYSA-N 0 0 195.266 0.487 20 30 ACEDRN CCCCN(CCC#N)CC(N)=O 42251122 343238886 /nfs/dbraw/zinc/23/88/86/343238886.db2.gz FRNYSAQOJOKFCO-UHFFFAOYSA-N 0 0 183.255 0.487 20 30 ACEDRN CCNC(=O)N(CC)CCC#N 42247434 343238974 /nfs/dbraw/zinc/23/89/74/343238974.db2.gz KMADDAOSBCHNNC-UHFFFAOYSA-N 0 0 169.228 0.951 20 30 ACEDRN CCCN(CCC#N)CC(=O)N(C)C 42267613 343239280 /nfs/dbraw/zinc/23/92/80/343239280.db2.gz DJINAQFOUHUFPE-UHFFFAOYSA-N 0 0 197.282 0.700 20 30 ACEDRN CCN(CCCC#N)CC(=O)N(C)C 42270193 343239365 /nfs/dbraw/zinc/23/93/65/343239365.db2.gz SVBUKMVDSSFMOI-UHFFFAOYSA-N 0 0 197.282 0.700 20 30 ACEDRN CC(C)NC(=O)CN(C)[C@@H](C)CC#N 42291735 343239374 /nfs/dbraw/zinc/23/93/74/343239374.db2.gz IZDLCOPEQSASBU-VIFPVBQESA-N 0 0 197.282 0.745 20 30 ACEDRN CCCN(CCC#N)CC(=O)NC 42267509 343239509 /nfs/dbraw/zinc/23/95/09/343239509.db2.gz XJVREOZQFWMDNF-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN N#CCCN(CCO)C1CC1 42267448 343239532 /nfs/dbraw/zinc/23/95/32/343239532.db2.gz GLWFBLDLAPXCKZ-UHFFFAOYSA-N 0 0 154.213 0.357 20 30 ACEDRN COCCCN(CC#N)CCOC 42256368 343239642 /nfs/dbraw/zinc/23/96/42/343239642.db2.gz NFDRZVKFJFSPTN-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN N#CCN(CC(N)=O)C1CCCC1 42253631 343239703 /nfs/dbraw/zinc/23/97/03/343239703.db2.gz FEXQRWLUZJQOSG-UHFFFAOYSA-N 0 0 181.239 0.240 20 30 ACEDRN C[C@H](C#N)CN(C)CCn1cccn1 42324840 343240163 /nfs/dbraw/zinc/24/01/63/343240163.db2.gz WILZVEHZBOXWBE-SNVBAGLBSA-N 0 0 192.266 0.975 20 30 ACEDRN C[C@H](C#N)CN(C)CCC(=O)N(C)C 42324222 343240172 /nfs/dbraw/zinc/24/01/72/343240172.db2.gz UEDOUQRCIVEZHR-SECBINFHSA-N 0 0 197.282 0.556 20 30 ACEDRN COC[C@H](C)N(C)CCC#N 42337873 343240524 /nfs/dbraw/zinc/24/05/24/343240524.db2.gz NLNOIEGVFQDLRC-QMMMGPOBSA-N 0 0 156.229 0.867 20 30 ACEDRN CCNC(=O)CN(C)CCCC#N 42338206 343240600 /nfs/dbraw/zinc/24/06/00/343240600.db2.gz LDXOSSWZRNHKEB-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN COC[C@@H](C)N(C)CCC#N 42337874 343240632 /nfs/dbraw/zinc/24/06/32/343240632.db2.gz NLNOIEGVFQDLRC-MRVPVSSYSA-N 0 0 156.229 0.867 20 30 ACEDRN CNC(=O)[C@@H]1CCCCN1CC#N 42422112 343242030 /nfs/dbraw/zinc/24/20/30/343242030.db2.gz VZMBZUDPSFBLHK-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CNC(=O)[C@@H]1CCCCN1CCC#N 42422126 343242183 /nfs/dbraw/zinc/24/21/83/343242183.db2.gz UBGXGVHRIICMTD-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CNC(=O)[C@H]1CCCCN1CC#N 42422113 343242263 /nfs/dbraw/zinc/24/22/63/343242263.db2.gz VZMBZUDPSFBLHK-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CNC(=O)[C@H]1CCCCN1CCC#N 42422127 343242331 /nfs/dbraw/zinc/24/23/31/343242331.db2.gz UBGXGVHRIICMTD-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN N#CCCN(CC(N)=O)C1CCCC1 42428826 343242485 /nfs/dbraw/zinc/24/24/85/343242485.db2.gz NTJKUCPBEUZASM-UHFFFAOYSA-N 0 0 195.266 0.630 20 30 ACEDRN CC[C@@H](O)CN(CC)CCC#N 42451042 343243153 /nfs/dbraw/zinc/24/31/53/343243153.db2.gz PSWBVQHUJAHCEV-SECBINFHSA-N 0 0 170.256 0.993 20 30 ACEDRN CC[C@@H]1CO[C@@H](C)CN1C(=O)CC#N 42451765 343243334 /nfs/dbraw/zinc/24/33/34/343243334.db2.gz AWTGRYNGECVNQS-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@@H]1CO[C@H](C)CN1C(=O)CC#N 42451761 343243241 /nfs/dbraw/zinc/24/32/41/343243241.db2.gz AWTGRYNGECVNQS-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@H]1CO[C@@H](C)CN1C(=O)CC#N 42451767 343243406 /nfs/dbraw/zinc/24/34/06/343243406.db2.gz AWTGRYNGECVNQS-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@@H]1CCCO1 42460561 343243603 /nfs/dbraw/zinc/24/36/03/343243603.db2.gz FKRFXVDFKIOXBK-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN COCC(=O)N(C)C[C@H](C)C#N 42460597 343243881 /nfs/dbraw/zinc/24/38/81/343243881.db2.gz IKTCITMJEWEVKE-SSDOTTSWSA-N 0 0 170.212 0.251 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@@H]1CCOC1 42460757 343243895 /nfs/dbraw/zinc/24/38/95/343243895.db2.gz YHPDVLMCNMAQAR-RKDXNWHRSA-N 0 0 196.250 0.641 20 30 ACEDRN CN(C[C@@H]1CCCCO1)C(=O)CC#N 42466203 343243915 /nfs/dbraw/zinc/24/39/15/343243915.db2.gz VXXQIPZFBFWKTG-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCCCN(CCO)C(=O)CC#N 42495252 343244775 /nfs/dbraw/zinc/24/47/75/343244775.db2.gz BNCWZPDQIYLSJU-UHFFFAOYSA-N 0 0 184.239 0.521 20 30 ACEDRN COCC(=O)N(CCC#N)C(C)C 42530477 343244831 /nfs/dbraw/zinc/24/48/31/343244831.db2.gz UUJYOVGKNGSXKZ-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCCNC(=O)CN(C)[C@@H](C)CC#N 42518245 343244945 /nfs/dbraw/zinc/24/49/45/343244945.db2.gz WIUYOPDLSJJGES-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CCN(CCOC)C(=O)CC#N 42495256 343244963 /nfs/dbraw/zinc/24/49/63/343244963.db2.gz QALLETJTXGJNJR-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCCNC(=O)CN(C)[C@H](C)CC#N 42518246 343245180 /nfs/dbraw/zinc/24/51/80/343245180.db2.gz WIUYOPDLSJJGES-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN N#CCCN(CCCO)C1CC1 42548367 343246210 /nfs/dbraw/zinc/24/62/10/343246210.db2.gz RHZGCNNWKWMCQE-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN C[C@@H](O)CN(CCC#N)C1CC1 42548373 343246427 /nfs/dbraw/zinc/24/64/27/343246427.db2.gz HTUOTWYOGZVAOH-MRVPVSSYSA-N 0 0 168.240 0.745 20 30 ACEDRN CC[C@@H](CC#N)N[C@H](C)C(=O)N(C)C 42570682 343247283 /nfs/dbraw/zinc/24/72/83/343247283.db2.gz HVOPQSWEVGBCKZ-BDAKNGLRSA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@H](N[C@H](C)CC#N)C(=O)N(C)C 42570814 343247430 /nfs/dbraw/zinc/24/74/30/343247430.db2.gz VZIBUAVPPUMDEG-SFYZADRCSA-N 0 0 183.255 0.355 20 30 ACEDRN C[C@H](CC#N)N[C@H](C)C(=O)N(C)C 42570818 343247553 /nfs/dbraw/zinc/24/75/53/343247553.db2.gz VZIBUAVPPUMDEG-HTQZYQBOSA-N 0 0 183.255 0.355 20 30 ACEDRN CC[C@H](CC#N)N[C@@H](C)C(=O)N(C)C 42570679 343247558 /nfs/dbraw/zinc/24/75/58/343247558.db2.gz HVOPQSWEVGBCKZ-DTWKUNHWSA-N 0 0 197.282 0.745 20 30 ACEDRN CC[C@H](CC#N)N[C@H](C)C(=O)N(C)C 42570685 343247562 /nfs/dbraw/zinc/24/75/62/343247562.db2.gz HVOPQSWEVGBCKZ-RKDXNWHRSA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@H](CC#N)N(C)CC(=O)NC1CC1 42691319 343248385 /nfs/dbraw/zinc/24/83/85/343248385.db2.gz FBCFISXHVLSMJP-MRVPVSSYSA-N 0 0 195.266 0.499 20 30 ACEDRN COC(=O)[C@@H](C)CN(C)C(=O)CC#N 42707584 343248652 /nfs/dbraw/zinc/24/86/52/343248652.db2.gz FAYIPLPBXOOLJO-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN C=CCN[C@@H](C(=O)OC)C(C)C 43442002 343252150 /nfs/dbraw/zinc/25/21/50/343252150.db2.gz VSGYOLZBLTWHCG-MRVPVSSYSA-N 0 0 171.240 0.960 20 30 ACEDRN C[C@H](C#N)Sc1nnc(N)n1C 43516663 343254023 /nfs/dbraw/zinc/25/40/23/343254023.db2.gz FJSXXLUAVPNZBT-SCSAIBSYSA-N 0 0 183.240 0.401 20 30 ACEDRN C[C@H](C#N)N(CCO)C1CC1 43522294 343254512 /nfs/dbraw/zinc/25/45/12/343254512.db2.gz ZUXNZUYTJNEQFV-SSDOTTSWSA-N 0 0 154.213 0.355 20 30 ACEDRN CC[C@H](C#N)Sc1nc(N)n[nH]1 43542935 343255272 /nfs/dbraw/zinc/25/52/72/343255272.db2.gz VDNCZMOEIHSIEV-SCSAIBSYSA-N 0 0 183.240 0.781 20 30 ACEDRN CC[C@H](C#N)Sc1nnnn1C 43557474 343255663 /nfs/dbraw/zinc/25/56/63/343255663.db2.gz XKEJOTUOOSLLNM-RXMQYKEDSA-N 0 0 183.240 0.604 20 30 ACEDRN CC(C)N(CCC#N)CC(N)=O 44290225 343263127 /nfs/dbraw/zinc/26/31/27/343263127.db2.gz BUMXRUVHCNENPD-UHFFFAOYSA-N 0 0 169.228 0.096 20 30 ACEDRN CN(CC#N)C[C@@H]1CCCO1 44348874 343263479 /nfs/dbraw/zinc/26/34/79/343263479.db2.gz XFDHYOHWTFDFAI-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN COCCCNC(=O)C(C)(C)C#N 44318149 343263483 /nfs/dbraw/zinc/26/34/83/343263483.db2.gz VATAHWJBAJPEOR-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN COC[C@H](C)NC(=O)C(C)(C)C#N 44318085 343263496 /nfs/dbraw/zinc/26/34/96/343263496.db2.gz KUPOHYZTQATJKG-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@H]1CN(C(=O)C(C)(C)C#N)CCO1 44318183 343263503 /nfs/dbraw/zinc/26/35/03/343263503.db2.gz VWTCJMGZLSSNTO-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(CC#N)C[C@H]1CCOC1 44348767 343263574 /nfs/dbraw/zinc/26/35/74/343263574.db2.gz WCUGJSWJDYHTIS-SECBINFHSA-N 0 0 168.240 0.868 20 30 ACEDRN CCCN(CC#N)CC(=O)N(C)C 44352942 343263885 /nfs/dbraw/zinc/26/38/85/343263885.db2.gz JAVFCWKFLXRLKF-UHFFFAOYSA-N 0 0 183.255 0.310 20 30 ACEDRN CCCN(CC#N)CC(=O)OC 44350162 343263895 /nfs/dbraw/zinc/26/38/95/343263895.db2.gz OPMWHJZBDRGPNG-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOC(=O)CNC(=O)C(C)(C)C#N 44362714 343263927 /nfs/dbraw/zinc/26/39/27/343263927.db2.gz QAXBMVFXUAPYMY-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN CN1CCN(C(=O)C(C)(C)C#N)CC1 44351068 343263949 /nfs/dbraw/zinc/26/39/49/343263949.db2.gz CZXKOPARRXLSOA-UHFFFAOYSA-N 0 0 195.266 0.310 20 30 ACEDRN COC(=O)CN(C)C(=O)C(C)(C)C#N 44353359 343263962 /nfs/dbraw/zinc/26/39/62/343263962.db2.gz PLDLKKJMVZCUQG-UHFFFAOYSA-N 0 0 198.222 0.168 20 30 ACEDRN N#CCCN(CC#N)C1CC1 44411837 343264921 /nfs/dbraw/zinc/26/49/21/343264921.db2.gz YGOZIRDKCZLDMH-UHFFFAOYSA-N 0 0 149.197 0.888 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C1CC1 44411549 343265071 /nfs/dbraw/zinc/26/50/71/343265071.db2.gz DIGSWGYFUIOPIR-ZCFIWIBFSA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@@H](C#N)CN(C)CCOCCO 44413502 343265469 /nfs/dbraw/zinc/26/54/69/343265469.db2.gz COBMEZYNSWALNM-VIFPVBQESA-N 0 0 186.255 0.087 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)CC#N 44413549 343265484 /nfs/dbraw/zinc/26/54/84/343265484.db2.gz JONMNOPXEVJHLZ-ZETCQYMHSA-N 0 0 165.196 0.518 20 30 ACEDRN CC[C@@H](O)CN(C)C[C@@H](C)C#N 44413494 343265502 /nfs/dbraw/zinc/26/55/02/343265502.db2.gz DHDOQGNAYKUUQU-DTWKUNHWSA-N 0 0 170.256 0.849 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)CC#N 44413547 343265522 /nfs/dbraw/zinc/26/55/22/343265522.db2.gz JONMNOPXEVJHLZ-SSDOTTSWSA-N 0 0 165.196 0.518 20 30 ACEDRN COC[C@H](C)CNC(=O)C(C)(C)C#N 44479012 343266216 /nfs/dbraw/zinc/26/62/16/343266216.db2.gz LQEGVODNJNBMCP-MRVPVSSYSA-N 0 0 198.266 0.935 20 30 ACEDRN COC[C@@H](C)CNC(=O)C(C)(C)C#N 44479010 343266251 /nfs/dbraw/zinc/26/62/51/343266251.db2.gz LQEGVODNJNBMCP-QMMMGPOBSA-N 0 0 198.266 0.935 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1ccon1 44586154 343267471 /nfs/dbraw/zinc/26/74/71/343267471.db2.gz BUJLWJZXTMFHOH-SSDOTTSWSA-N 0 0 193.206 0.906 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ccon1 44586070 343267529 /nfs/dbraw/zinc/26/75/29/343267529.db2.gz KHFFEPYHTJYJNF-ZCFIWIBFSA-N 0 0 179.179 0.707 20 30 ACEDRN CCC(C#N)(CC)C(=O)NCCO 44766100 343268949 /nfs/dbraw/zinc/26/89/49/343268949.db2.gz WRZGQWDRGJWSPH-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H]1CCCO1 44811877 343269196 /nfs/dbraw/zinc/26/91/96/343269196.db2.gz BJSYFDYLFCTQLE-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCOCC1 44808671 343269207 /nfs/dbraw/zinc/26/92/07/343269207.db2.gz GGKJAGJMIRBYIA-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@H]1CN(C(=O)[C@H](C)C#N)CCO1 44808965 343269237 /nfs/dbraw/zinc/26/92/37/343269237.db2.gz RMIMYKDETLYWJX-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1CC1 44808998 343269256 /nfs/dbraw/zinc/26/92/56/343269256.db2.gz HWKYBSUVRCVIIS-ZCFIWIBFSA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@H]1CN(C(=O)[C@@H](C)C#N)CCO1 44808963 343269290 /nfs/dbraw/zinc/26/92/90/343269290.db2.gz RMIMYKDETLYWJX-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)COC 44809333 343269358 /nfs/dbraw/zinc/26/93/58/343269358.db2.gz RARRKQZPKZMRNC-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCC1 44808615 343269396 /nfs/dbraw/zinc/26/93/96/343269396.db2.gz WXTKJLRQBKSBDM-SSDOTTSWSA-N 0 0 152.197 0.768 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)COC 44809335 343269436 /nfs/dbraw/zinc/26/94/36/343269436.db2.gz RARRKQZPKZMRNC-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1CC1 44808788 343269437 /nfs/dbraw/zinc/26/94/37/343269437.db2.gz RJHZRNOOYPJYIS-ZCFIWIBFSA-N 0 0 152.197 0.815 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCN(C)CC1 44808744 343269468 /nfs/dbraw/zinc/26/94/68/343269468.db2.gz GKOZYGWEPAMMFZ-SECBINFHSA-N 0 0 195.266 0.310 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CCCO1 44811914 343269486 /nfs/dbraw/zinc/26/94/86/343269486.db2.gz GDCFVYSQSMMNRD-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCOC 44808755 343269493 /nfs/dbraw/zinc/26/94/93/343269493.db2.gz ZTZUEWPNWMDVRL-SSDOTTSWSA-N 0 0 170.212 0.299 20 30 ACEDRN CC[C@H]1COCCN1C(=O)[C@@H](C)C#N 44823493 343269593 /nfs/dbraw/zinc/26/95/93/343269593.db2.gz AHHXLPHYVNRHHC-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H]1COCCN1C(=O)[C@H](C)C#N 44823495 343269595 /nfs/dbraw/zinc/26/95/95/343269595.db2.gz AHHXLPHYVNRHHC-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1cn[nH]c1 44822975 343269597 /nfs/dbraw/zinc/26/95/97/343269597.db2.gz NBEGJAWLKJDOCT-ZCFIWIBFSA-N 0 0 178.195 0.898 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1cn[nH]c1 44822983 343269608 /nfs/dbraw/zinc/26/96/08/343269608.db2.gz AJOFPZPQSQTYSM-RXMQYKEDSA-N 0 0 164.168 0.508 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1CCOCC1 44823454 343269653 /nfs/dbraw/zinc/26/96/53/343269653.db2.gz VSJSGEDGFKHATJ-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H]1CN(C(=O)[C@@H](C)C#N)CCO1 44823166 343269655 /nfs/dbraw/zinc/26/96/55/343269655.db2.gz LOEIFGSDRWCIQN-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CC(=O)OC 44813353 343269666 /nfs/dbraw/zinc/26/96/66/343269666.db2.gz TZBVJDFWZOZASJ-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCCOC 44814634 343269673 /nfs/dbraw/zinc/26/96/73/343269673.db2.gz WJQHQXCSHUYFNZ-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@H]1COCCN1C(=O)[C@H](C)C#N 44823016 343269688 /nfs/dbraw/zinc/26/96/88/343269688.db2.gz USQCOPZQYYGUAD-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@@H]1CN(C(=O)[C@H](C)C#N)CCO1 44823168 343269692 /nfs/dbraw/zinc/26/96/92/343269692.db2.gz LOEIFGSDRWCIQN-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)N(CC)CCO 44823850 343269695 /nfs/dbraw/zinc/26/96/95/343269695.db2.gz LHJWGTCDTWBFJE-MRVPVSSYSA-N 0 0 184.239 0.377 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCOC[C@@H]1C 44822998 343269704 /nfs/dbraw/zinc/26/97/04/343269704.db2.gz NTHPBLDIDSSKKJ-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H]1COCCN1C(=O)[C@@H](C)C#N 44823492 343269706 /nfs/dbraw/zinc/26/97/06/343269706.db2.gz AHHXLPHYVNRHHC-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCSCC1 44813559 343269736 /nfs/dbraw/zinc/26/97/36/343269736.db2.gz IETWOBONFDJTBH-SSDOTTSWSA-N 0 0 184.264 0.721 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)C 44812233 343269742 /nfs/dbraw/zinc/26/97/42/343269742.db2.gz VNDFCAFJLJUHJJ-ZCFIWIBFSA-N 0 0 140.186 0.624 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1ccn(C)n1 44823656 343269756 /nfs/dbraw/zinc/26/97/56/343269756.db2.gz MEHLGFZVIPLZKQ-SSDOTTSWSA-N 0 0 192.222 0.908 20 30 ACEDRN CC[C@H]1CN(C(=O)[C@H](C)C#N)CCO1 44823169 343269761 /nfs/dbraw/zinc/26/97/61/343269761.db2.gz LOEIFGSDRWCIQN-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCOC[C@H]1C 44823015 343269768 /nfs/dbraw/zinc/26/97/68/343269768.db2.gz USQCOPZQYYGUAD-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@@H]1COCCN1C(=O)[C@H](C)C#N 44823494 343269782 /nfs/dbraw/zinc/26/97/82/343269782.db2.gz AHHXLPHYVNRHHC-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CCC#N 44813201 343269794 /nfs/dbraw/zinc/26/97/94/343269794.db2.gz XJIAMFBOVBOWPQ-MRVPVSSYSA-N 0 0 179.223 0.908 20 30 ACEDRN CC[C@H]1CN(C(=O)[C@@H](C)C#N)CCO1 44823167 343269854 /nfs/dbraw/zinc/26/98/54/343269854.db2.gz LOEIFGSDRWCIQN-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1cnn(C)c1 44822942 343269863 /nfs/dbraw/zinc/26/98/63/343269863.db2.gz SIZNIBNYFKYIRR-SSDOTTSWSA-N 0 0 192.222 0.908 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)C(=O)OC 44825461 343270135 /nfs/dbraw/zinc/27/01/35/343270135.db2.gz HEQJSWUANFEHFY-NKWVEPMBSA-N 0 0 198.222 0.214 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC[C@@H]1CO 44824168 343270145 /nfs/dbraw/zinc/27/01/45/343270145.db2.gz JDXAFSKZKLJEAZ-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC[C@H]1CO 44824170 343270157 /nfs/dbraw/zinc/27/01/57/343270157.db2.gz JDXAFSKZKLJEAZ-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1ccnn1C 44828140 343270188 /nfs/dbraw/zinc/27/01/88/343270188.db2.gz DBDBLQZKHXOKKF-SSDOTTSWSA-N 0 0 192.222 0.908 20 30 ACEDRN CC[C@H](C#N)C(=O)N(CCO)C1CC1 44826517 343270189 /nfs/dbraw/zinc/27/01/89/343270189.db2.gz MZMQMALXSPAPKZ-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN CCCN(CCO)C(=O)[C@H](C#N)CC 44824414 343270190 /nfs/dbraw/zinc/27/01/90/343270190.db2.gz ZDUWIKMUGLEDRU-VIFPVBQESA-N 0 0 198.266 0.767 20 30 ACEDRN CCCN(CCO)C(=O)[C@@H](C#N)CC 44824415 343270207 /nfs/dbraw/zinc/27/02/07/343270207.db2.gz ZDUWIKMUGLEDRU-SECBINFHSA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC[C@H](O)C1 44824522 343270240 /nfs/dbraw/zinc/27/02/40/343270240.db2.gz WYDCACYLXMFKGN-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CCCCO1 44827647 343270242 /nfs/dbraw/zinc/27/02/42/343270242.db2.gz GSFNNVFQGPGPLN-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CCOC 44824437 343270255 /nfs/dbraw/zinc/27/02/55/343270255.db2.gz GZCKQDVFKSCEKZ-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CCCCO1 44827650 343270265 /nfs/dbraw/zinc/27/02/65/343270265.db2.gz GSFNNVFQGPGPLN-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC[C@@H](O)C1 44824524 343270278 /nfs/dbraw/zinc/27/02/78/343270278.db2.gz WYDCACYLXMFKGN-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)C(=O)OC 44825463 343270284 /nfs/dbraw/zinc/27/02/84/343270284.db2.gz HEQJSWUANFEHFY-RNFRBKRXSA-N 0 0 198.222 0.214 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)N(C)CC#N 45049069 343270484 /nfs/dbraw/zinc/27/04/84/343270484.db2.gz JZHOJLJIPGAASS-NKWVEPMBSA-N 0 0 152.197 0.624 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCCO1 45049074 343270597 /nfs/dbraw/zinc/27/05/97/343270597.db2.gz FDPMDWSKJBDTQB-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)N(C)CC#N 45049067 343270599 /nfs/dbraw/zinc/27/05/99/343270599.db2.gz JZHOJLJIPGAASS-BQBZGAKWSA-N 0 0 152.197 0.624 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCCO1 45049073 343270617 /nfs/dbraw/zinc/27/06/17/343270617.db2.gz FDPMDWSKJBDTQB-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN CN(CC#N)C(=O)c1ccccn1 45049099 343270819 /nfs/dbraw/zinc/27/08/19/343270819.db2.gz RKBLUUHLUJAIML-UHFFFAOYSA-N 0 0 175.191 0.677 20 30 ACEDRN CCCCNC(=O)CN(CC)CC#N 45061745 343270826 /nfs/dbraw/zinc/27/08/26/343270826.db2.gz XNBUBYSNYRZMNT-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CN(CC#N)C(=O)c1ccco1 45049106 343270837 /nfs/dbraw/zinc/27/08/37/343270837.db2.gz QMWOAGFDMYWUED-UHFFFAOYSA-N 0 0 164.164 0.875 20 30 ACEDRN Cc1cccc(C(=O)N(C)CC#N)n1 45049203 343270841 /nfs/dbraw/zinc/27/08/41/343270841.db2.gz PRMBZGIHEWWRSQ-UHFFFAOYSA-N 0 0 189.218 0.986 20 30 ACEDRN CCCNC(=O)[C@H](C)N(C)CC#N 45050010 343270855 /nfs/dbraw/zinc/27/08/55/343270855.db2.gz ITRFHSVMYXKKJI-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CCCNC(=O)CN(CC)CC#N 45061123 343270884 /nfs/dbraw/zinc/27/08/84/343270884.db2.gz QGSJQAMVJUBTTN-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CCCCNC(=O)CN(C)CC#N 45059992 343270890 /nfs/dbraw/zinc/27/08/90/343270890.db2.gz BTUAEKONNVZROO-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CN(CC#N)C(=O)C(F)(F)F 45049272 343270920 /nfs/dbraw/zinc/27/09/20/343270920.db2.gz OJNYYEWUCSUHPB-UHFFFAOYSA-N 0 0 166.102 0.531 20 30 ACEDRN CCCNC(=O)[C@H](C)N(CC)CC#N 45060700 343270927 /nfs/dbraw/zinc/27/09/27/343270927.db2.gz VDJBVALDPPZJAG-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN C[C@H](C(=O)NC1CC1)N(C)CC#N 45050049 343270944 /nfs/dbraw/zinc/27/09/44/343270944.db2.gz PBQIFRITIHMVEX-SSDOTTSWSA-N 0 0 181.239 0.109 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)[C@@H]1CCOC1 45142932 343271155 /nfs/dbraw/zinc/27/11/55/343271155.db2.gz FKSZIZGNOIBURG-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN CCNC(=O)N(C)C[C@@H](C)C#N 48194781 343273437 /nfs/dbraw/zinc/27/34/37/343273437.db2.gz SLCLGGCIIWLTFJ-ZETCQYMHSA-N 0 0 169.228 0.807 20 30 ACEDRN CCN(CC(=O)NC(C)C)[C@H](C)C#N 47916574 343273476 /nfs/dbraw/zinc/27/34/76/343273476.db2.gz RNUCQHLLPNZEIK-SECBINFHSA-N 0 0 197.282 0.745 20 30 ACEDRN CCNC(=O)N(C)C[C@H](C)C#N 48194783 343273586 /nfs/dbraw/zinc/27/35/86/343273586.db2.gz SLCLGGCIIWLTFJ-SSDOTTSWSA-N 0 0 169.228 0.807 20 30 ACEDRN CCN(CC(=O)NC(C)C)[C@@H](C)C#N 47916572 343273701 /nfs/dbraw/zinc/27/37/01/343273701.db2.gz RNUCQHLLPNZEIK-VIFPVBQESA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@H](C#N)Sc1nc(N)cc(N)n1 47874033 343273752 /nfs/dbraw/zinc/27/37/52/343273752.db2.gz ZLYGDINUJCNECR-SCSAIBSYSA-N 0 0 195.251 0.645 20 30 ACEDRN CCN(CCC#N)CC(=O)N(C)C 47953433 343273764 /nfs/dbraw/zinc/27/37/64/343273764.db2.gz CDKTUPFMASUKPB-UHFFFAOYSA-N 0 0 183.255 0.310 20 30 ACEDRN COC(=O)[C@@H](C)CN(C)CC#N 48335952 343274015 /nfs/dbraw/zinc/27/40/15/343274015.db2.gz KRXAKDSVVOMONI-ZETCQYMHSA-N 0 0 170.212 0.251 20 30 ACEDRN COC(=O)[C@H](C)CN(C)CC#N 48335954 343274039 /nfs/dbraw/zinc/27/40/39/343274039.db2.gz KRXAKDSVVOMONI-SSDOTTSWSA-N 0 0 170.212 0.251 20 30 ACEDRN C=CCNc1ccc(C(=O)OC)nn1 48331145 343274124 /nfs/dbraw/zinc/27/41/24/343274124.db2.gz INWIMWFTMZYCFO-UHFFFAOYSA-N 0 0 193.206 0.861 20 30 ACEDRN COC(=O)C[C@H]1CCCCN1CC#N 48400718 343274152 /nfs/dbraw/zinc/27/41/52/343274152.db2.gz QKQYBLURDWWJCM-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN N#CCN(CCO)C1CCCC1 48284074 343274155 /nfs/dbraw/zinc/27/41/55/343274155.db2.gz QXJCJRJJTSDLJQ-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN COC(=O)C[C@@H]1CCCCN1CC#N 48400717 343274205 /nfs/dbraw/zinc/27/42/05/343274205.db2.gz QKQYBLURDWWJCM-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H]1CCOC1 48626580 343274445 /nfs/dbraw/zinc/27/44/45/343274445.db2.gz MWLAYUFNHQLSMQ-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN COC(=O)CS[C@@H](C)C#N 48404064 343274462 /nfs/dbraw/zinc/27/44/62/343274462.db2.gz WAHAYVNNHYXGBH-YFKPBYRVSA-N 0 0 159.210 0.805 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H]1CCOC1 48626583 343274483 /nfs/dbraw/zinc/27/44/83/343274483.db2.gz MWLAYUFNHQLSMQ-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@@H]1CCOC1 48626577 343274522 /nfs/dbraw/zinc/27/45/22/343274522.db2.gz MWLAYUFNHQLSMQ-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN COC(=O)CS[C@H](C)C#N 48404068 343274554 /nfs/dbraw/zinc/27/45/54/343274554.db2.gz WAHAYVNNHYXGBH-RXMQYKEDSA-N 0 0 159.210 0.805 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H]1CCOC1 48626574 343274611 /nfs/dbraw/zinc/27/46/11/343274611.db2.gz MWLAYUFNHQLSMQ-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1CCOC1 48626510 343274626 /nfs/dbraw/zinc/27/46/26/343274626.db2.gz DPSAOGIRNSRBHG-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1CCOC1 48626513 343274702 /nfs/dbraw/zinc/27/47/02/343274702.db2.gz DPSAOGIRNSRBHG-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCOC1 48626556 343274707 /nfs/dbraw/zinc/27/47/07/343274707.db2.gz JBCHOMQJAJGHOP-BQBZGAKWSA-N 0 0 168.196 0.051 20 30 ACEDRN CC(C)(C#N)C(=O)NCCCO 48440324 343274709 /nfs/dbraw/zinc/27/47/09/343274709.db2.gz PULASWOQOOSKLP-UHFFFAOYSA-N 0 0 170.212 0.035 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@@H]1CCOC1 48626620 343274920 /nfs/dbraw/zinc/27/49/20/343274920.db2.gz UYNIGZCXYSWNRT-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@H]1CCOC1 48626623 343274922 /nfs/dbraw/zinc/27/49/22/343274922.db2.gz UYNIGZCXYSWNRT-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN CCCNC(=O)[C@@H](C)N[C@@H](C)CC#N 49203709 343274937 /nfs/dbraw/zinc/27/49/37/343274937.db2.gz FNANHWQJVAYRGZ-DTWKUNHWSA-N 0 0 197.282 0.793 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@H]1CCOC1 48626626 343274944 /nfs/dbraw/zinc/27/49/44/343274944.db2.gz UYNIGZCXYSWNRT-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)COC 48631656 343274968 /nfs/dbraw/zinc/27/49/68/343274968.db2.gz JJFGTWGOPZZGIB-QMMMGPOBSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)COC 48631657 343274983 /nfs/dbraw/zinc/27/49/83/343274983.db2.gz JJFGTWGOPZZGIB-MRVPVSSYSA-N 0 0 170.212 0.441 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)COC 48631652 343274986 /nfs/dbraw/zinc/27/49/86/343274986.db2.gz SFJWFJFWCKQWQJ-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@@H]1CCOC1 48626617 343275021 /nfs/dbraw/zinc/27/50/21/343275021.db2.gz UYNIGZCXYSWNRT-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN CCCNC(=O)[C@@H](C)N[C@H](C)CC#N 49203715 343275072 /nfs/dbraw/zinc/27/50/72/343275072.db2.gz FNANHWQJVAYRGZ-RKDXNWHRSA-N 0 0 197.282 0.793 20 30 ACEDRN CN(CCCC#N)CC(=O)NC1CC1 48695475 343275100 /nfs/dbraw/zinc/27/51/00/343275100.db2.gz HSIPBYWSMJVWOA-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CCCNC(=O)[C@H](C)N[C@@H](C)CC#N 49203712 343275150 /nfs/dbraw/zinc/27/51/50/343275150.db2.gz FNANHWQJVAYRGZ-IUCAKERBSA-N 0 0 197.282 0.793 20 30 ACEDRN CC[C@@H](C#N)NC(=O)COC 48631650 343275211 /nfs/dbraw/zinc/27/52/11/343275211.db2.gz RBQKGASXCHVRQA-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN CCC[C@H](C#N)NC(=O)COC 48631653 343275213 /nfs/dbraw/zinc/27/52/13/343275213.db2.gz SFJWFJFWCKQWQJ-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CCCNC(=O)[C@H](C)N[C@H](C)CC#N 49203718 343275226 /nfs/dbraw/zinc/27/52/26/343275226.db2.gz FNANHWQJVAYRGZ-BDAKNGLRSA-N 0 0 197.282 0.793 20 30 ACEDRN CC[C@H](C#N)NC(=O)COC 48631651 343275260 /nfs/dbraw/zinc/27/52/60/343275260.db2.gz RBQKGASXCHVRQA-ZCFIWIBFSA-N 0 0 156.185 0.051 20 30 ACEDRN CC(C)NC(=O)CN(C)CCCC#N 48695485 343275262 /nfs/dbraw/zinc/27/52/62/343275262.db2.gz QIQICQHKQANHQA-UHFFFAOYSA-N 0 0 197.282 0.747 20 30 ACEDRN CCOC(=O)[C@@H](C)N[C@@H](C)CC#N 49373479 343275425 /nfs/dbraw/zinc/27/54/25/343275425.db2.gz CBZJQTJQALRHLN-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](CC#N)N[C@@H](C)C(=O)OC 49360065 343275560 /nfs/dbraw/zinc/27/55/60/343275560.db2.gz AGXXRUHGHIPQJM-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CCOC(=O)[C@H](C)N[C@H](C)CC#N 49373486 343275575 /nfs/dbraw/zinc/27/55/75/343275575.db2.gz CBZJQTJQALRHLN-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](CC#N)N[C@H](C)C(=O)OC 49360068 343275697 /nfs/dbraw/zinc/27/56/97/343275697.db2.gz AGXXRUHGHIPQJM-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CCOC(=O)[C@@H](C)N[C@H](C)CC#N 49373483 343275708 /nfs/dbraw/zinc/27/57/08/343275708.db2.gz CBZJQTJQALRHLN-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CNC(=O)CCN(C)C[C@@H](C)C#N 49574206 343276101 /nfs/dbraw/zinc/27/61/01/343276101.db2.gz ITEANVOPZKAUGD-QMMMGPOBSA-N 0 0 183.255 0.214 20 30 ACEDRN C[C@H](O)CN(C)c1ccc(C#N)cn1 49776538 343276462 /nfs/dbraw/zinc/27/64/62/343276462.db2.gz WTFUCNAOIFCKIE-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN CCn1cccc(C#N)c1=O 49804531 343276477 /nfs/dbraw/zinc/27/64/77/343276477.db2.gz PNMBEOPIKYWUES-UHFFFAOYSA-N 0 0 148.165 0.740 20 30 ACEDRN C[C@H](O)CN(C)c1ncccc1C#N 49776494 343276561 /nfs/dbraw/zinc/27/65/61/343276561.db2.gz JVWCJMPGYOOWLN-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CCCO1 50337230 343281703 /nfs/dbraw/zinc/28/17/03/343281703.db2.gz QWOZZAQVTPTCFO-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CCCO1 50337234 343281772 /nfs/dbraw/zinc/28/17/72/343281772.db2.gz QWOZZAQVTPTCFO-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN CCC(=O)N[C@@H](C)CC#N 50337258 343281784 /nfs/dbraw/zinc/28/17/84/343281784.db2.gz NGQISHXAJQBODT-LURJTMIESA-N 0 0 140.186 0.815 20 30 ACEDRN CCOCC(=O)N[C@@H](C)CC#N 50391303 343282106 /nfs/dbraw/zinc/28/21/06/343282106.db2.gz OJRCEZICVWZBNI-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CC(C)NC(=O)N[C@H](C)CC#N 50391387 343282070 /nfs/dbraw/zinc/28/20/70/343282070.db2.gz MCRWXXJEZOMNNG-SSDOTTSWSA-N 0 0 169.228 0.996 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H]1CCOC1 50391209 343282090 /nfs/dbraw/zinc/28/20/90/343282090.db2.gz KBJFPKLCTHDTPV-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN COCC(=O)N[C@@H](C)CC#N 50391170 343282191 /nfs/dbraw/zinc/28/21/91/343282191.db2.gz FHJIIGOHDOXIOH-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H]1CCOC1 50391212 343282234 /nfs/dbraw/zinc/28/22/34/343282234.db2.gz KBJFPKLCTHDTPV-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN COCC(=O)N[C@H](C)CC#N 50391172 343282241 /nfs/dbraw/zinc/28/22/41/343282241.db2.gz FHJIIGOHDOXIOH-ZCFIWIBFSA-N 0 0 156.185 0.051 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@@H]1CCCCO1 50963299 343286977 /nfs/dbraw/zinc/28/69/77/343286977.db2.gz VRHAHSSBRLNVRD-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN N#CCNC(=O)c1cccc(Cl)n1 51074091 343288150 /nfs/dbraw/zinc/28/81/50/343288150.db2.gz NONQLXVJHKXREE-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN CC#CCN[C@@H](C)c1nncn1C 51663762 343290762 /nfs/dbraw/zinc/29/07/62/343290762.db2.gz UZVLAHLBGPMTET-QMMMGPOBSA-N 0 0 178.239 0.489 20 30 ACEDRN CC#CCN1CCC[C@H]1C(=O)OC 51666291 343291314 /nfs/dbraw/zinc/29/13/14/343291314.db2.gz LLMBJXVPKXDKEU-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN CC#CCN(CC)CC(=O)OCC 51666295 343291362 /nfs/dbraw/zinc/29/13/62/343291362.db2.gz SKCCXFBZBOWQLY-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN CC#CCN1CCC[C@@H]1C(=O)OC 51666289 343291495 /nfs/dbraw/zinc/29/14/95/343291495.db2.gz LLMBJXVPKXDKEU-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN CC#CCN(C)CC(=O)OC 51666280 343291402 /nfs/dbraw/zinc/29/14/02/343291402.db2.gz JPYPOKSPWPTHNC-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN CCN(CCC#N)CCC(=O)NC 51759461 343293145 /nfs/dbraw/zinc/29/31/45/343293145.db2.gz LRAYUTUWVAPLJN-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN Cc1cccnc1C(=O)N(C)CC#N 51794822 343293484 /nfs/dbraw/zinc/29/34/84/343293484.db2.gz LDFZBXFIPJJNPR-UHFFFAOYSA-N 0 0 189.218 0.986 20 30 ACEDRN C[C@H](O)CN(C)C(=O)C(C)(C)C#N 51838966 343294585 /nfs/dbraw/zinc/29/45/85/343294585.db2.gz KRMLSACOVQSSTL-ZETCQYMHSA-N 0 0 184.239 0.375 20 30 ACEDRN N#CCCN1CCC[C@H](CCO)C1 51916370 343295458 /nfs/dbraw/zinc/29/54/58/343295458.db2.gz KPPXMRHOBCMIEH-SNVBAGLBSA-N 0 0 182.267 0.994 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CCCC[C@@H]1O 52010126 343297535 /nfs/dbraw/zinc/29/75/35/343297535.db2.gz MWDQHQMUUPXWIU-VGMNWLOBSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCCO 52855571 343311215 /nfs/dbraw/zinc/31/12/15/343311215.db2.gz QGAPXPSLIDDTPU-SSDOTTSWSA-N 0 0 170.212 0.035 20 30 ACEDRN C=CCN[C@](C)(COC)C(=O)OC 53199414 343313243 /nfs/dbraw/zinc/31/32/43/343313243.db2.gz ANMAVCKITTYCNR-SECBINFHSA-N 0 0 187.239 0.340 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCOC 53731236 343315109 /nfs/dbraw/zinc/31/51/09/343315109.db2.gz WZNWSJOSJOUIBZ-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN Cc1c(C(=O)NCCC#N)cnn1C 53674081 343315143 /nfs/dbraw/zinc/31/51/43/343315143.db2.gz YQEIOHYQXPEZQE-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN CCN(CCC#N)C(=O)CCOC 53731272 343315152 /nfs/dbraw/zinc/31/51/52/343315152.db2.gz LKVKUIPRWVFULK-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)CCOC 53731253 343315164 /nfs/dbraw/zinc/31/51/64/343315164.db2.gz ITAJTHRJPUHNEW-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN CCC[C@H](C#N)NC(=O)CCOC 53731241 343315166 /nfs/dbraw/zinc/31/51/66/343315166.db2.gz AMSPXPQWRPEFLO-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCOC 53731238 343315251 /nfs/dbraw/zinc/31/52/51/343315251.db2.gz WZNWSJOSJOUIBZ-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)CCOC 53731239 343315260 /nfs/dbraw/zinc/31/52/60/343315260.db2.gz AMSPXPQWRPEFLO-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)CCOC 53731255 343315297 /nfs/dbraw/zinc/31/52/97/343315297.db2.gz ITAJTHRJPUHNEW-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN COCCC(=O)N[C@H](C)CC#N 53731294 343315463 /nfs/dbraw/zinc/31/54/63/343315463.db2.gz LNHVQJGXTKTDKH-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CCOCCC(=O)N[C@@H](C#N)CC 53733129 343315487 /nfs/dbraw/zinc/31/54/87/343315487.db2.gz QRQQQFPSHXXIIT-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOCCC(=O)N(CC)CC#N 53733178 343315554 /nfs/dbraw/zinc/31/55/54/343315554.db2.gz XNNRXOWZXVAXJW-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCOCCC(=O)N[C@H](C#N)CC 53733127 343315572 /nfs/dbraw/zinc/31/55/72/343315572.db2.gz QRQQQFPSHXXIIT-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN COCCC(=O)N(C)[C@H](C)C#N 53731290 343315587 /nfs/dbraw/zinc/31/55/87/343315587.db2.gz JXEJASWIKAWNFO-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOCCC(=O)N[C@H](C)CC#N 53733187 343315592 /nfs/dbraw/zinc/31/55/92/343315592.db2.gz HHMXAMSSERSSJX-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOCCC(=O)N(C)CC#N 53733176 343315618 /nfs/dbraw/zinc/31/56/18/343315618.db2.gz XVKGVIVSQNEJLJ-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOCCC(=O)NC(C)(C)C#N 53733121 343315760 /nfs/dbraw/zinc/31/57/60/343315760.db2.gz GAYJDCAYSXDOMT-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOCCC(=O)N[C@@H](C)CC#N 53733185 343315638 /nfs/dbraw/zinc/31/56/38/343315638.db2.gz HHMXAMSSERSSJX-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN COCCC(=O)N[C@@H](C)CC#N 53731292 343315696 /nfs/dbraw/zinc/31/56/96/343315696.db2.gz LNHVQJGXTKTDKH-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN COCCC(=O)N(C)[C@@H](C)C#N 53731289 343315742 /nfs/dbraw/zinc/31/57/42/343315742.db2.gz JXEJASWIKAWNFO-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN COCCC(=O)N(C)C[C@@H](C)C#N 53731275 343315779 /nfs/dbraw/zinc/31/57/79/343315779.db2.gz JWKGIIPJOPVYSU-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CCC(=O)NCCCC#N 54137700 343318295 /nfs/dbraw/zinc/31/82/95/343318295.db2.gz YXUIRGWKBHDGNF-UHFFFAOYSA-N 0 0 140.186 0.816 20 30 ACEDRN CCNC(=O)NCCCC#N 54138240 343318332 /nfs/dbraw/zinc/31/83/32/343318332.db2.gz MECWOEDGLQVLKT-UHFFFAOYSA-N 0 0 155.201 0.609 20 30 ACEDRN Cn1cc(C(=O)NCCCC#N)cn1 54137891 343318333 /nfs/dbraw/zinc/31/83/33/343318333.db2.gz NQIYZBHFMPKYDK-UHFFFAOYSA-N 0 0 192.222 0.454 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1CCCO1 54138126 343318356 /nfs/dbraw/zinc/31/83/56/343318356.db2.gz RUYDJEZJGTWYLG-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN CCCNC(=O)NCCCC#N 54138233 343318370 /nfs/dbraw/zinc/31/83/70/343318370.db2.gz QCUWUFGOMVPDLN-UHFFFAOYSA-N 0 0 169.228 0.999 20 30 ACEDRN N#CCCCNC(=O)C1CC1 54138074 343318378 /nfs/dbraw/zinc/31/83/78/343318378.db2.gz WEFGRTJTPADMDX-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cnn(C)c1 54156929 343318385 /nfs/dbraw/zinc/31/83/85/343318385.db2.gz MSUKBBYGHKLVJC-SSDOTTSWSA-N 0 0 192.222 0.310 20 30 ACEDRN CC(C)NC(=O)NCCCC#N 54138228 343318387 /nfs/dbraw/zinc/31/83/87/343318387.db2.gz AJWCWOASAUWLTO-UHFFFAOYSA-N 0 0 169.228 0.998 20 30 ACEDRN N#CCCCNC(=O)c1cn[nH]c1 54138862 343318388 /nfs/dbraw/zinc/31/83/88/343318388.db2.gz LSIVBLMKZHZPIT-UHFFFAOYSA-N 0 0 178.195 0.443 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cnn(C)c1 54156930 343318404 /nfs/dbraw/zinc/31/84/04/343318404.db2.gz MSUKBBYGHKLVJC-ZETCQYMHSA-N 0 0 192.222 0.310 20 30 ACEDRN N#CCCCNC(=O)[C@H]1CCOC1 54137787 343318415 /nfs/dbraw/zinc/31/84/15/343318415.db2.gz BQFXJYRNZNQFDL-QMMMGPOBSA-N 0 0 182.223 0.443 20 30 ACEDRN N#CCCCNC(=O)[C@H]1CCCCO1 54137750 343318428 /nfs/dbraw/zinc/31/84/28/343318428.db2.gz LREWWPVVEQXINW-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCNC(=O)c1ccon1 54156784 343318439 /nfs/dbraw/zinc/31/84/39/343318439.db2.gz YLNACNRVEUHPGQ-UHFFFAOYSA-N 0 0 165.152 0.318 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1CCOC1 54137785 343318456 /nfs/dbraw/zinc/31/84/56/343318456.db2.gz BQFXJYRNZNQFDL-MRVPVSSYSA-N 0 0 182.223 0.443 20 30 ACEDRN CCOCCC(=O)NCCCC#N 54137769 343318458 /nfs/dbraw/zinc/31/84/58/343318458.db2.gz QQAVNCDTGOZYNR-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN COCCC(=O)NCCCC#N 54137767 343318463 /nfs/dbraw/zinc/31/84/63/343318463.db2.gz PSLQCGBQWICARR-UHFFFAOYSA-N 0 0 170.212 0.443 20 30 ACEDRN N#CCCCNC(=O)[C@@H]1CCCCO1 54137748 343318475 /nfs/dbraw/zinc/31/84/75/343318475.db2.gz LREWWPVVEQXINW-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN COCC(=O)NCCCC#N 54138169 343318476 /nfs/dbraw/zinc/31/84/76/343318476.db2.gz KCOJOHCSFRFOOV-UHFFFAOYSA-N 0 0 156.185 0.053 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCOC1 54157493 343318569 /nfs/dbraw/zinc/31/85/69/343318569.db2.gz RKTVOWCENGCZPI-SFYZADRCSA-N 0 0 182.223 0.299 20 30 ACEDRN CCCS(=O)(=O)NC[C@H](C)C#N 54157917 343318592 /nfs/dbraw/zinc/31/85/92/343318592.db2.gz LKUDCAPWPYCAFY-SSDOTTSWSA-N 0 0 190.268 0.475 20 30 ACEDRN COCCC(=O)NC[C@H](C)C#N 54157460 343318600 /nfs/dbraw/zinc/31/86/00/343318600.db2.gz NLLSDMYNXKYYLP-SSDOTTSWSA-N 0 0 170.212 0.299 20 30 ACEDRN CCCNC(=O)NC[C@@H](C)C#N 54157580 343318602 /nfs/dbraw/zinc/31/86/02/343318602.db2.gz NPSNDFHLAYWTSJ-ZETCQYMHSA-N 0 0 169.228 0.855 20 30 ACEDRN CCS(=O)(=O)NC[C@@H](C)C#N 54157922 343318604 /nfs/dbraw/zinc/31/86/04/343318604.db2.gz MOCAQXJGWIXEQG-LURJTMIESA-N 0 0 176.241 0.085 20 30 ACEDRN CCS(=O)(=O)NC[C@H](C)C#N 54157923 343318608 /nfs/dbraw/zinc/31/86/08/343318608.db2.gz MOCAQXJGWIXEQG-ZCFIWIBFSA-N 0 0 176.241 0.085 20 30 ACEDRN CCOCC(=O)NC[C@@H](C)C#N 54156944 343318617 /nfs/dbraw/zinc/31/86/17/343318617.db2.gz QQCQRINKHUFHKP-ZETCQYMHSA-N 0 0 170.212 0.299 20 30 ACEDRN CCOCCC(=O)NC[C@@H](C)C#N 54157464 343318629 /nfs/dbraw/zinc/31/86/29/343318629.db2.gz QWTLRCHEEKMCAK-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CCOC1 54157492 343318633 /nfs/dbraw/zinc/31/86/33/343318633.db2.gz RKTVOWCENGCZPI-JGVFFNPUSA-N 0 0 182.223 0.299 20 30 ACEDRN CCCNC(=O)NC[C@H](C)C#N 54157581 343318634 /nfs/dbraw/zinc/31/86/34/343318634.db2.gz NPSNDFHLAYWTSJ-SSDOTTSWSA-N 0 0 169.228 0.855 20 30 ACEDRN CC(=O)NC[C@@H](C)C#N 54157336 343318640 /nfs/dbraw/zinc/31/86/40/343318640.db2.gz UEVJUPPPVMSSRA-YFKPBYRVSA-N 0 0 126.159 0.282 20 30 ACEDRN COC(=O)NC[C@@H](C)C#N 54157545 343318648 /nfs/dbraw/zinc/31/86/48/343318648.db2.gz HDZWLXPUQYKJDO-YFKPBYRVSA-N 0 0 142.158 0.502 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCOC1 54157491 343318676 /nfs/dbraw/zinc/31/86/76/343318676.db2.gz RKTVOWCENGCZPI-HTQZYQBOSA-N 0 0 182.223 0.299 20 30 ACEDRN COC(=O)NC[C@H](C)C#N 54157544 343318679 /nfs/dbraw/zinc/31/86/79/343318679.db2.gz HDZWLXPUQYKJDO-RXMQYKEDSA-N 0 0 142.158 0.502 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CCOC1 54157494 343318686 /nfs/dbraw/zinc/31/86/86/343318686.db2.gz RKTVOWCENGCZPI-YUMQZZPRSA-N 0 0 182.223 0.299 20 30 ACEDRN CCCS(=O)(=O)NC[C@@H](C)C#N 54157916 343318689 /nfs/dbraw/zinc/31/86/89/343318689.db2.gz LKUDCAPWPYCAFY-ZETCQYMHSA-N 0 0 190.268 0.475 20 30 ACEDRN CC(C)C(=O)NC[C@H](C)C#N 54157341 343318711 /nfs/dbraw/zinc/31/87/11/343318711.db2.gz VOGFYVMSYOSFSN-SSDOTTSWSA-N 0 0 154.213 0.918 20 30 ACEDRN CCC(=O)NC[C@H](C)C#N 54157370 343318716 /nfs/dbraw/zinc/31/87/16/343318716.db2.gz MZROIVVOSLPRAX-ZCFIWIBFSA-N 0 0 140.186 0.672 20 30 ACEDRN CCOCCC(=O)NC[C@H](C)C#N 54157466 343318726 /nfs/dbraw/zinc/31/87/26/343318726.db2.gz QWTLRCHEEKMCAK-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN COCCC(=O)NC[C@@H](C)C#N 54157462 343318735 /nfs/dbraw/zinc/31/87/35/343318735.db2.gz NLLSDMYNXKYYLP-ZETCQYMHSA-N 0 0 170.212 0.299 20 30 ACEDRN CCC(=O)NC[C@@H](C)C#N 54157369 343318770 /nfs/dbraw/zinc/31/87/70/343318770.db2.gz MZROIVVOSLPRAX-LURJTMIESA-N 0 0 140.186 0.672 20 30 ACEDRN CCNC(=O)NC[C@@H](C)C#N 54157588 343318807 /nfs/dbraw/zinc/31/88/07/343318807.db2.gz ZAVWQLDJOHBKRY-LURJTMIESA-N 0 0 155.201 0.465 20 30 ACEDRN CC(C)C(=O)NC[C@@H](C)C#N 54157339 343318810 /nfs/dbraw/zinc/31/88/10/343318810.db2.gz VOGFYVMSYOSFSN-ZETCQYMHSA-N 0 0 154.213 0.918 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)COC 54178106 343319352 /nfs/dbraw/zinc/31/93/52/343319352.db2.gz KPWACCMFOYUILL-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@H](CC#N)NS(=O)(=O)CC 54178828 343319353 /nfs/dbraw/zinc/31/93/53/343319353.db2.gz XVKQGGAYPCJSIA-SSDOTTSWSA-N 0 0 190.268 0.618 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H]1CCCO1 54178012 343319388 /nfs/dbraw/zinc/31/93/88/343319388.db2.gz LJBZDAALVBMXAC-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@H](CC#N)NC(=O)COC 54178109 343319407 /nfs/dbraw/zinc/31/94/07/343319407.db2.gz KPWACCMFOYUILL-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CCOC 54177814 343319415 /nfs/dbraw/zinc/31/94/15/343319415.db2.gz UHVVBWUKTFYESH-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CCNC(=O)N[C@@H](CC)CC#N 54178268 343319417 /nfs/dbraw/zinc/31/94/17/343319417.db2.gz MPWLDROVYRYSOL-ZETCQYMHSA-N 0 0 169.228 0.998 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H]1CCOC1 54177851 343319430 /nfs/dbraw/zinc/31/94/30/343319430.db2.gz DZBOXZGJWNVUMY-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H]1CCCO1 54178008 343319438 /nfs/dbraw/zinc/31/94/38/343319438.db2.gz LJBZDAALVBMXAC-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H]1CCOC1 54177856 343319457 /nfs/dbraw/zinc/31/94/57/343319457.db2.gz DZBOXZGJWNVUMY-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H]1CCCO1 54178006 343319460 /nfs/dbraw/zinc/31/94/60/343319460.db2.gz LJBZDAALVBMXAC-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CCOC 54177816 343319474 /nfs/dbraw/zinc/31/94/74/343319474.db2.gz UHVVBWUKTFYESH-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCNC(=O)N[C@H](CC)CC#N 54178270 343319481 /nfs/dbraw/zinc/31/94/81/343319481.db2.gz MPWLDROVYRYSOL-SSDOTTSWSA-N 0 0 169.228 0.998 20 30 ACEDRN CCOCC(=O)N[C@H](CC)CC#N 54177236 343319489 /nfs/dbraw/zinc/31/94/89/343319489.db2.gz SDEMKYHSWSMOLS-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H]1CCOC1 54177854 343319493 /nfs/dbraw/zinc/31/94/93/343319493.db2.gz DZBOXZGJWNVUMY-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](CC#N)NC(C)=O 54177705 343319528 /nfs/dbraw/zinc/31/95/28/343319528.db2.gz HQLZFDLCNYRHIL-ZETCQYMHSA-N 0 0 140.186 0.815 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H]1CCCO1 54178010 343319554 /nfs/dbraw/zinc/31/95/54/343319554.db2.gz LJBZDAALVBMXAC-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@H](CC#N)NC(C)=O 54177706 343319558 /nfs/dbraw/zinc/31/95/58/343319558.db2.gz HQLZFDLCNYRHIL-SSDOTTSWSA-N 0 0 140.186 0.815 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H]1CCOC1 54177852 343319565 /nfs/dbraw/zinc/31/95/65/343319565.db2.gz DZBOXZGJWNVUMY-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](CC#N)NS(=O)(=O)CC 54178825 343319598 /nfs/dbraw/zinc/31/95/98/343319598.db2.gz XVKQGGAYPCJSIA-ZETCQYMHSA-N 0 0 190.268 0.618 20 30 ACEDRN C[C@H](C#N)CNCc1ccnn1C 54180853 343319727 /nfs/dbraw/zinc/31/97/27/343319727.db2.gz DQTALEBRJNKGDC-MRVPVSSYSA-N 0 0 178.239 0.669 20 30 ACEDRN C[C@H](C#N)CNCc1cc[nH]n1 54180868 343319847 /nfs/dbraw/zinc/31/98/47/343319847.db2.gz LTVMBSLQTHUUCM-SSDOTTSWSA-N 0 0 164.212 0.659 20 30 ACEDRN CC[C@H](CC#N)NC(=O)c1cn[nH]c1 54184420 343319871 /nfs/dbraw/zinc/31/98/71/343319871.db2.gz UGPCTCMPFORVDW-MRVPVSSYSA-N 0 0 192.222 0.832 20 30 ACEDRN Cc1n[nH]cc1CNC[C@H](C)C#N 54180844 343319983 /nfs/dbraw/zinc/31/99/83/343319983.db2.gz ULVUMLCGBIXQND-SSDOTTSWSA-N 0 0 178.239 0.967 20 30 ACEDRN Cc1n[nH]cc1CNC[C@@H](C)C#N 54180842 343320074 /nfs/dbraw/zinc/32/00/74/343320074.db2.gz ULVUMLCGBIXQND-ZETCQYMHSA-N 0 0 178.239 0.967 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)c1cn[nH]c1 54184419 343320120 /nfs/dbraw/zinc/32/01/20/343320120.db2.gz UGPCTCMPFORVDW-QMMMGPOBSA-N 0 0 192.222 0.832 20 30 ACEDRN CC[C@H](CO)Nc1nccnc1C#N 54377251 343322467 /nfs/dbraw/zinc/32/24/67/343322467.db2.gz OJBPFLFVDSPABR-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN CCOCCNc1nccnc1C#N 54377391 343322473 /nfs/dbraw/zinc/32/24/73/343322473.db2.gz TUSHDIHIKFEDFY-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN C[C@H](O)CN(C)c1nccnc1C#N 54378862 343322619 /nfs/dbraw/zinc/32/26/19/343322619.db2.gz AJPPCMFEKCXWLD-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](O)CNc1nccnc1C#N 54377270 343322741 /nfs/dbraw/zinc/32/27/41/343322741.db2.gz DNKXYBSZXMEOPZ-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN COCCN(C)c1nccnc1C#N 54379293 343322770 /nfs/dbraw/zinc/32/27/70/343322770.db2.gz NKTIHYASLFJAOX-UHFFFAOYSA-N 0 0 192.222 0.431 20 30 ACEDRN COCCCNc1nccnc1C#N 54377191 343322789 /nfs/dbraw/zinc/32/27/89/343322789.db2.gz YRGLZTDITKONNA-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN C[C@H](CO)Nc1nccnc1C#N 54377277 343322803 /nfs/dbraw/zinc/32/28/03/343322803.db2.gz CWVNEVGKTMNOOF-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C=CCCC(=O)NCc1nc[nH]n1 54400624 343322870 /nfs/dbraw/zinc/32/28/70/343322870.db2.gz JBUIJJSDUUPCGA-UHFFFAOYSA-N 0 0 180.211 0.387 20 30 ACEDRN C=CCCC(=O)NCCC(=O)OC 54401196 343322952 /nfs/dbraw/zinc/32/29/52/343322952.db2.gz QNOKHRVXODGWNF-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C=CCCC(=O)N(C)CC(=O)OC 54401095 343323012 /nfs/dbraw/zinc/32/30/12/343323012.db2.gz UKYMUKQJLXFIQY-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN C=CCCC(=O)NCc1cc[nH]n1 54400638 343323047 /nfs/dbraw/zinc/32/30/47/343323047.db2.gz FUWOAJINQLLAMW-UHFFFAOYSA-N 0 0 179.223 0.992 20 30 ACEDRN C=CCCC(=O)NCC(=O)OC 54401093 343323071 /nfs/dbraw/zinc/32/30/71/343323071.db2.gz JLXCJNZHDJWTNU-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN C=CCCC(=O)NCC(=O)OCC 54401158 343323086 /nfs/dbraw/zinc/32/30/86/343323086.db2.gz RZDLSRAYWGCTTE-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C=CCCC(=O)N[C@H](C)C(=O)OC 54401200 343323205 /nfs/dbraw/zinc/32/32/05/343323205.db2.gz UHLCSDFEAZEYOO-SSDOTTSWSA-N 0 0 185.223 0.630 20 30 ACEDRN N#CCCCNC(=O)NC1CC1 54457207 343324384 /nfs/dbraw/zinc/32/43/84/343324384.db2.gz HLDZMCVFOWPVRS-UHFFFAOYSA-N 0 0 167.212 0.752 20 30 ACEDRN CN(CCC#N)Cc1ncccn1 54459883 343324561 /nfs/dbraw/zinc/32/45/61/343324561.db2.gz PGHNISYVCBNEPZ-UHFFFAOYSA-N 0 0 176.223 0.822 20 30 ACEDRN N#CCCn1cc(CCCO)cn1 54669871 343327232 /nfs/dbraw/zinc/32/72/32/343327232.db2.gz ZAJFUQZYJZCGDI-UHFFFAOYSA-N 0 0 179.223 0.722 20 30 ACEDRN C#CCNC(=O)[C@H]1CCCOC1 54769711 343328593 /nfs/dbraw/zinc/32/85/93/343328593.db2.gz WZDLEQOHEOHZJK-QMMMGPOBSA-N 0 0 167.208 0.162 20 30 ACEDRN CC[C@@H](CC#N)NCc1cn(C)nn1 54861232 343330753 /nfs/dbraw/zinc/33/07/53/343330753.db2.gz GQMDXDNIESQPAL-QMMMGPOBSA-N 0 0 193.254 0.597 20 30 ACEDRN CC[C@H](CC#N)NCc1cn(C)nn1 54861234 343330870 /nfs/dbraw/zinc/33/08/70/343330870.db2.gz GQMDXDNIESQPAL-MRVPVSSYSA-N 0 0 193.254 0.597 20 30 ACEDRN CN(C(C)(C)C#N)S(C)(=O)=O 58518956 343340402 /nfs/dbraw/zinc/34/04/02/343340402.db2.gz SJARGEIRWUNIIG-UHFFFAOYSA-N 0 0 176.241 0.180 20 30 ACEDRN N#Cc1ncn(-c2nccs2)n1 57363517 343336952 /nfs/dbraw/zinc/33/69/52/343336952.db2.gz CHYBTLYIKUXIPU-UHFFFAOYSA-N 0 0 177.192 0.595 20 30 ACEDRN CN(CCC#N)C(=O)c1cc[nH]n1 57619797 343337599 /nfs/dbraw/zinc/33/75/99/343337599.db2.gz FZKHNMYUQBUCND-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN COCCCn1cnc(C#N)n1 57616909 343337660 /nfs/dbraw/zinc/33/76/60/343337660.db2.gz YIYNBSMZPBLLAM-UHFFFAOYSA-N 0 0 166.184 0.186 20 30 ACEDRN CC[C@@H]1NC(=O)N(C[C@@H](C)C#N)C1=O 57844364 343338101 /nfs/dbraw/zinc/33/81/01/343338101.db2.gz BHGJPOCBHKXQCN-BQBZGAKWSA-N 0 0 195.222 0.476 20 30 ACEDRN CC[C@@H]1NC(=O)N(CCCC#N)C1=O 57849841 343338246 /nfs/dbraw/zinc/33/82/46/343338246.db2.gz XNKUFESMNPZHDY-ZETCQYMHSA-N 0 0 195.222 0.621 20 30 ACEDRN Cc1cc(=O)n(CC#N)cc1[N+](=O)[O-] 57834247 343338252 /nfs/dbraw/zinc/33/82/52/343338252.db2.gz ZFHDXECOTBHGKM-UHFFFAOYSA-N 0 0 193.162 0.589 20 30 ACEDRN CC[C@@H]1NC(=O)N(C[C@H](C)C#N)C1=O 57844370 343338276 /nfs/dbraw/zinc/33/82/76/343338276.db2.gz BHGJPOCBHKXQCN-RQJHMYQMSA-N 0 0 195.222 0.476 20 30 ACEDRN C[C@H](CO)NC(=O)C(C)(C)C#N 58118470 343338777 /nfs/dbraw/zinc/33/87/77/343338777.db2.gz BRUQZZVYLMXEGI-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@@H]1CCOC1 58118674 343338824 /nfs/dbraw/zinc/33/88/24/343338824.db2.gz IMHGDMUQRGTPAK-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN CCCCOCCn1cnc(C#N)n1 58064890 343339047 /nfs/dbraw/zinc/33/90/47/343339047.db2.gz NCPJNHVUKWADLQ-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C[C@@H](CO)NC(=O)C(C)(C)C#N 58118464 343339154 /nfs/dbraw/zinc/33/91/54/343339154.db2.gz BRUQZZVYLMXEGI-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN C#CCSc1n[nH]c(=O)n1CC 58052694 343339173 /nfs/dbraw/zinc/33/91/73/343339173.db2.gz VRYNFUPRHMJYSH-UHFFFAOYSA-N 0 0 183.236 0.317 20 30 ACEDRN CCOCC(=O)Nc1nc[nH]n1 58386720 343339463 /nfs/dbraw/zinc/33/94/63/343339463.db2.gz SIOXERUUJYPZKF-UHFFFAOYSA-N 0 0 170.172 0.429 20 30 ACEDRN CN(C/C(N)=N/O)Cc1ccccc1 58443565 343339521 /nfs/dbraw/zinc/33/95/21/343339521.db2.gz HSMKVWYQQDVQMA-UHFFFAOYSA-N 0 0 193.250 0.865 20 30 ACEDRN CC(=O)N[C@H](C#N)C(C)C 58517513 343340063 /nfs/dbraw/zinc/34/00/63/343340063.db2.gz UWZRHVFDQICYQA-SSDOTTSWSA-N 0 0 140.186 0.671 20 30 ACEDRN CC(=O)N[C@@H](C#N)C(C)C 58517515 343340102 /nfs/dbraw/zinc/34/01/02/343340102.db2.gz UWZRHVFDQICYQA-ZETCQYMHSA-N 0 0 140.186 0.671 20 30 ACEDRN CC(C)[C@H](C#N)NS(C)(=O)=O 58518954 343340240 /nfs/dbraw/zinc/34/02/40/343340240.db2.gz ZKKRLPMECAMESS-LURJTMIESA-N 0 0 176.241 0.084 20 30 ACEDRN CC(C)[C@@H](C#N)NS(C)(=O)=O 58518952 343340436 /nfs/dbraw/zinc/34/04/36/343340436.db2.gz ZKKRLPMECAMESS-ZCFIWIBFSA-N 0 0 176.241 0.084 20 30 ACEDRN CN(CCC#N)Cc1nccn1C 59015718 343341915 /nfs/dbraw/zinc/34/19/15/343341915.db2.gz QIDJFYYFCWQUII-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN CCC(=O)N(CC#N)CC#N 59132428 343342076 /nfs/dbraw/zinc/34/20/76/343342076.db2.gz JHNYJPBUQPXTFZ-UHFFFAOYSA-N 0 0 151.169 0.272 20 30 ACEDRN CCCC(=O)N(CC#N)CC#N 59132798 343342107 /nfs/dbraw/zinc/34/21/07/343342107.db2.gz ORMBETYILMNIPP-UHFFFAOYSA-N 0 0 165.196 0.662 20 30 ACEDRN CNC(=S)N(C)CCC#N 59115508 343342326 /nfs/dbraw/zinc/34/23/26/343342326.db2.gz OHGGKEMRFBGCRU-UHFFFAOYSA-N 0 0 157.242 0.336 20 30 ACEDRN CN(C)C(=O)N(CCC#N)CCC#N 59244874 343343236 /nfs/dbraw/zinc/34/32/36/343343236.db2.gz OXOVKGRVMGPMRB-UHFFFAOYSA-N 0 0 194.238 0.797 20 30 ACEDRN CCOCCC(=O)N(CC#N)CC#N 59245025 343343349 /nfs/dbraw/zinc/34/33/49/343343349.db2.gz RZLBRZTUMDAUEQ-UHFFFAOYSA-N 0 0 195.222 0.289 20 30 ACEDRN COC(=O)C#Cc1ccc(N)cc1 59394251 343344446 /nfs/dbraw/zinc/34/44/46/343344446.db2.gz XVXXKFACRSVRAI-UHFFFAOYSA-N 0 0 175.187 0.793 20 30 ACEDRN COC(C)(C)C=O 59423938 343344601 /nfs/dbraw/zinc/34/46/01/343344601.db2.gz HSCUZOQCNBPBST-UHFFFAOYSA-N 0 0 102.133 0.610 20 30 ACEDRN C=CCCO[C@@H](C)C(N)=O 59420201 343344699 /nfs/dbraw/zinc/34/46/99/343344699.db2.gz ZOOPQWCVTXGJAH-LURJTMIESA-N 0 0 143.186 0.453 20 30 ACEDRN C=CCCO[C@H](C)C(N)=O 59420203 343344803 /nfs/dbraw/zinc/34/48/03/343344803.db2.gz ZOOPQWCVTXGJAH-ZCFIWIBFSA-N 0 0 143.186 0.453 20 30 ACEDRN CC(C=O)=C(O)C1CC1 59589132 343346063 /nfs/dbraw/zinc/34/60/63/343346063.db2.gz FVQLNTVJPMZXKV-YFKPBYRVSA-N 0 0 126.155 0.801 20 30 ACEDRN COC(=O)CCCn1cnc(C#N)n1 59638990 343346474 /nfs/dbraw/zinc/34/64/74/343346474.db2.gz NLHFCCYVNUKZTD-UHFFFAOYSA-N 0 0 194.194 0.103 20 30 ACEDRN C=CCn1c(C)nnc1SCCO 59818307 343347905 /nfs/dbraw/zinc/34/79/05/343347905.db2.gz MVERUMIXYYVAEY-UHFFFAOYSA-N 0 0 199.279 0.857 20 30 ACEDRN N#Cc1ccn2nccc2n1 59857184 343348274 /nfs/dbraw/zinc/34/82/74/343348274.db2.gz FUDXQYZITFGAQK-UHFFFAOYSA-N 0 0 144.137 0.601 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccn[nH]1 59896242 343348281 /nfs/dbraw/zinc/34/82/81/343348281.db2.gz JNPDZMWSTRIEJS-RXMQYKEDSA-N 0 0 164.168 0.052 20 30 ACEDRN CCN(CC#N)C(=O)C1CCOCC1 59882722 343348297 /nfs/dbraw/zinc/34/82/97/343348297.db2.gz ONXDNNRJXLUKDB-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CCOCCn1cnc(C#N)n1 60060261 343349973 /nfs/dbraw/zinc/34/99/73/343349973.db2.gz ZARKLVYMKVOEBE-UHFFFAOYSA-N 0 0 166.184 0.186 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ccn[nH]1 60028455 343350228 /nfs/dbraw/zinc/35/02/28/343350228.db2.gz NTZCUTMHKQFMSG-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN N#Cc1ncn(CCc2ccccn2)n1 60142925 343350907 /nfs/dbraw/zinc/35/09/07/343350907.db2.gz OWXOBASFBFAKKQ-UHFFFAOYSA-N 0 0 199.217 0.787 20 30 ACEDRN N#Cc1ncn(CCc2ccncc2)n1 60142914 343351119 /nfs/dbraw/zinc/35/11/19/343351119.db2.gz YBKGMUXNGPLGDA-UHFFFAOYSA-N 0 0 199.217 0.787 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ccn[nH]1 60537770 343353686 /nfs/dbraw/zinc/35/36/86/343353686.db2.gz VIBVLOOEMJNQLJ-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)c1ccn[nH]1 60537757 343353712 /nfs/dbraw/zinc/35/37/12/343353712.db2.gz ABMZFFWUVYJNSJ-ZETCQYMHSA-N 0 0 192.222 0.832 20 30 ACEDRN Cn1nccc1C(=O)NC(C)(C)C#N 60390913 343353730 /nfs/dbraw/zinc/35/37/30/343353730.db2.gz WDXHRUHJBMIEIQ-UHFFFAOYSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)c1ccn[nH]1 60393658 343353745 /nfs/dbraw/zinc/35/37/45/343353745.db2.gz DSDQXLUDBMKTRH-VIFPVBQESA-N 0 0 192.222 0.832 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)c1cn[nH]c1 60393657 343353751 /nfs/dbraw/zinc/35/37/51/343353751.db2.gz KZSUUWWIOSSGML-SECBINFHSA-N 0 0 192.222 0.832 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)c1ccn[nH]1 60393659 343353792 /nfs/dbraw/zinc/35/37/92/343353792.db2.gz DSDQXLUDBMKTRH-SECBINFHSA-N 0 0 192.222 0.832 20 30 ACEDRN CCC[C@H](C#N)NC(=O)c1ccn[nH]1 60537759 343353807 /nfs/dbraw/zinc/35/38/07/343353807.db2.gz ABMZFFWUVYJNSJ-SSDOTTSWSA-N 0 0 192.222 0.832 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1CCOCC1 60393628 343353809 /nfs/dbraw/zinc/35/38/09/343353809.db2.gz VGHMHBGRAMDNOB-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN CCN(CC#N)C(=O)c1ccnn1C 60393612 343353822 /nfs/dbraw/zinc/35/38/22/343353822.db2.gz NPSBMFDXUQSLKX-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN C[C@H](C#N)NC(=O)c1cn[nH]c1 60393621 343353842 /nfs/dbraw/zinc/35/38/42/343353842.db2.gz OXRFWKNXFNIYHH-RXMQYKEDSA-N 0 0 164.168 0.052 20 30 ACEDRN COc1ncccc1C(=O)NCC#N 60393643 343353844 /nfs/dbraw/zinc/35/38/44/343353844.db2.gz BXNOCMMVAXKRSP-UHFFFAOYSA-N 0 0 191.190 0.344 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccnn1C 60393614 343353894 /nfs/dbraw/zinc/35/38/94/343353894.db2.gz JBIKRHILYCNYOE-LURJTMIESA-N 0 0 178.195 0.062 20 30 ACEDRN CN(CC#N)C(=O)c1cn[nH]c1 60941448 343354386 /nfs/dbraw/zinc/35/43/86/343354386.db2.gz YHMMHACKBRKLCA-UHFFFAOYSA-N 0 0 164.168 0.005 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ccnn1C 60941423 343354485 /nfs/dbraw/zinc/35/44/85/343354485.db2.gz XZWIGZUNKVFGOL-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN CN(CC#N)C(=O)C1CCOCC1 60941455 343354556 /nfs/dbraw/zinc/35/45/56/343354556.db2.gz JAABZTBQQNZZRQ-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CN(CC#N)C(=O)c1ccnn1C 60941447 343354716 /nfs/dbraw/zinc/35/47/16/343354716.db2.gz NLRTZQPDWAJFNM-UHFFFAOYSA-N 0 0 178.195 0.016 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ccnn1C 60941425 343354746 /nfs/dbraw/zinc/35/47/46/343354746.db2.gz XZWIGZUNKVFGOL-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCOC1 61147043 343354972 /nfs/dbraw/zinc/35/49/72/343354972.db2.gz HWPVRKNCCMCNIB-ZETCQYMHSA-N 0 0 168.196 0.053 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCOC1 61147044 343355128 /nfs/dbraw/zinc/35/51/28/343355128.db2.gz HWPVRKNCCMCNIB-SSDOTTSWSA-N 0 0 168.196 0.053 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CCOC1 61147071 343355508 /nfs/dbraw/zinc/35/55/08/343355508.db2.gz WYLPPMGVGIYJMK-JGVFFNPUSA-N 0 0 182.223 0.299 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CCOC1 61147070 343355700 /nfs/dbraw/zinc/35/57/00/343355700.db2.gz WYLPPMGVGIYJMK-SFYZADRCSA-N 0 0 182.223 0.299 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CCOC1 61147072 343355729 /nfs/dbraw/zinc/35/57/29/343355729.db2.gz WYLPPMGVGIYJMK-HTQZYQBOSA-N 0 0 182.223 0.299 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ccnn1C 61559261 343357272 /nfs/dbraw/zinc/35/72/72/343357272.db2.gz KUKCHHVXHRREER-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)c1cn[nH]c1 61559244 343357291 /nfs/dbraw/zinc/35/72/91/343357291.db2.gz ZMRSPVKCPVJEBS-QMMMGPOBSA-N 0 0 192.222 0.832 20 30 ACEDRN CCC[C@H](C#N)NC(=O)c1cn[nH]c1 61559247 343357362 /nfs/dbraw/zinc/35/73/62/343357362.db2.gz ZMRSPVKCPVJEBS-MRVPVSSYSA-N 0 0 192.222 0.832 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1CCOCC1 61559254 343357390 /nfs/dbraw/zinc/35/73/90/343357390.db2.gz MXJCOKPFCCUCJY-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cn[nH]c1 61559275 343357430 /nfs/dbraw/zinc/35/74/30/343357430.db2.gz LHSZFXOGPVBDMP-SSDOTTSWSA-N 0 0 178.195 0.442 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1CCOCC1 61559250 343357468 /nfs/dbraw/zinc/35/74/68/343357468.db2.gz MXJCOKPFCCUCJY-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN Cn1nccc1C(=O)NCCCC#N 61665474 343358364 /nfs/dbraw/zinc/35/83/64/343358364.db2.gz NCRMGNILQOGVRX-UHFFFAOYSA-N 0 0 192.222 0.454 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccnn1C 61665476 343358417 /nfs/dbraw/zinc/35/84/17/343358417.db2.gz CDSVKEATFPQQQZ-SSDOTTSWSA-N 0 0 192.222 0.310 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccnn1C 61665477 343358423 /nfs/dbraw/zinc/35/84/23/343358423.db2.gz CDSVKEATFPQQQZ-ZETCQYMHSA-N 0 0 192.222 0.310 20 30 ACEDRN CC[C@@H](C(N)=O)N(CC)CCC#N 61677422 343358772 /nfs/dbraw/zinc/35/87/72/343358772.db2.gz CTZBKFPDJCUFAM-QMMMGPOBSA-N 0 0 183.255 0.486 20 30 ACEDRN CC[C@H](C(N)=O)N(C)CCC#N 61677419 343358819 /nfs/dbraw/zinc/35/88/19/343358819.db2.gz YRJHKUQICHSNCJ-SSDOTTSWSA-N 0 0 169.228 0.096 20 30 ACEDRN CC[C@@H](C(N)=O)N(CC)C[C@@H](C)C#N 61677420 343358844 /nfs/dbraw/zinc/35/88/44/343358844.db2.gz ODHMGUWVEQNBKC-IUCAKERBSA-N 0 0 197.282 0.732 20 30 ACEDRN CC[C@H](C(N)=O)N(CC)C[C@@H](C)C#N 61677421 343359053 /nfs/dbraw/zinc/35/90/53/343359053.db2.gz ODHMGUWVEQNBKC-DTWKUNHWSA-N 0 0 197.282 0.732 20 30 ACEDRN CC[C@@H](C(N)=O)N(C)CCC#N 61677418 343359068 /nfs/dbraw/zinc/35/90/68/343359068.db2.gz YRJHKUQICHSNCJ-ZETCQYMHSA-N 0 0 169.228 0.096 20 30 ACEDRN CC[C@@H](C(N)=O)N(C)C[C@@H](C)C#N 61677424 343359100 /nfs/dbraw/zinc/35/91/00/343359100.db2.gz QIWJIJDVSYJXNI-YUMQZZPRSA-N 0 0 183.255 0.342 20 30 ACEDRN CC[C@H](C(N)=O)N(CC)CCC#N 61677423 343359130 /nfs/dbraw/zinc/35/91/30/343359130.db2.gz CTZBKFPDJCUFAM-MRVPVSSYSA-N 0 0 183.255 0.486 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@H](O)C1 61712477 343363024 /nfs/dbraw/zinc/36/30/24/343363024.db2.gz VBNKVTHOJNBVRW-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@H](O)C1 61712478 343363033 /nfs/dbraw/zinc/36/30/33/343363033.db2.gz VBNKVTHOJNBVRW-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@@H](O)C1 61712479 343363076 /nfs/dbraw/zinc/36/30/76/343363076.db2.gz VBNKVTHOJNBVRW-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@@H](O)C1 61712480 343363137 /nfs/dbraw/zinc/36/31/37/343363137.db2.gz VBNKVTHOJNBVRW-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@H](O)C1 61712473 343363166 /nfs/dbraw/zinc/36/31/66/343363166.db2.gz LABXJTUYBYNKFQ-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@@H](O)C1 61712474 343363186 /nfs/dbraw/zinc/36/31/86/343363186.db2.gz LABXJTUYBYNKFQ-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN CN(CCC#N)c1nccn(C)c1=O 61747281 343363240 /nfs/dbraw/zinc/36/32/40/343363240.db2.gz FNYXTPUIXHPZKA-UHFFFAOYSA-N 0 0 192.222 0.130 20 30 ACEDRN C[C@H](CO)Nc1ccnc(C#N)c1 61811660 343364034 /nfs/dbraw/zinc/36/40/34/343364034.db2.gz BWYZYEKXVHGHGS-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)CN(C)c1ccnc(C#N)c1 61812797 343364071 /nfs/dbraw/zinc/36/40/71/343364071.db2.gz FNNVKUCXQQFCIU-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)CC#N 63093463 343401913 /nfs/dbraw/zinc/40/19/13/343401913.db2.gz BTRSOOQSBOIFNT-SSDOTTSWSA-N 0 0 165.196 0.661 20 30 ACEDRN CCC(=O)Cn1cnc(C#N)n1 61842321 343364781 /nfs/dbraw/zinc/36/47/81/343364781.db2.gz HZOAFRIGRZVWNQ-UHFFFAOYSA-N 0 0 164.168 0.129 20 30 ACEDRN C#CCCn1cnc(C#N)n1 61842801 343364956 /nfs/dbraw/zinc/36/49/56/343364956.db2.gz KQANYRQUPSLMJT-UHFFFAOYSA-N 0 0 146.153 0.173 20 30 ACEDRN N#Cc1ncn(CCCCCO)n1 61842439 343365037 /nfs/dbraw/zinc/36/50/37/343365037.db2.gz LKUOGEAJIGUUIY-UHFFFAOYSA-N 0 0 180.211 0.312 20 30 ACEDRN Cc1cc(-n2cnc(C#N)n2)ncn1 61843162 343365256 /nfs/dbraw/zinc/36/52/56/343365256.db2.gz WAAIGODRBXDALT-UHFFFAOYSA-N 0 0 186.178 0.237 20 30 ACEDRN Cc1ccnc(-n2cnc(C#N)n2)n1 61860050 343366073 /nfs/dbraw/zinc/36/60/73/343366073.db2.gz MBOFWCDSSAZXTL-UHFFFAOYSA-N 0 0 186.178 0.237 20 30 ACEDRN C#CC[C@H](O)C(F)(F)F 61893934 343366535 /nfs/dbraw/zinc/36/65/35/343366535.db2.gz AXKNZQYVSJHTGO-BYPYZUCNSA-N 0 0 138.088 0.933 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CCCO1 61920740 343367622 /nfs/dbraw/zinc/36/76/22/343367622.db2.gz MAGPJXKPMBVHHI-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCOCC1 61920840 343367718 /nfs/dbraw/zinc/36/77/18/343367718.db2.gz IAVMESHJHWSCSB-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCOCC1 61920839 343367769 /nfs/dbraw/zinc/36/77/69/343367769.db2.gz IAVMESHJHWSCSB-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCCOCC1 61920831 343367810 /nfs/dbraw/zinc/36/78/10/343367810.db2.gz KXMICQARDXLNMB-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CCCO1 61920739 343367928 /nfs/dbraw/zinc/36/79/28/343367928.db2.gz MAGPJXKPMBVHHI-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCCOCC1 61920832 343367995 /nfs/dbraw/zinc/36/79/95/343367995.db2.gz KXMICQARDXLNMB-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN COCCCN(C)C(=O)CC#N 62034076 343369956 /nfs/dbraw/zinc/36/99/56/343369956.db2.gz MZGYZDPRUMRNRH-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN COCCCN(C)C(=O)[C@@H](C)C#N 62034091 343369963 /nfs/dbraw/zinc/36/99/63/343369963.db2.gz NGRUBTCMRSQQPJ-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN COCCCN(C)C(=O)[C@H](C)C#N 62034092 343370269 /nfs/dbraw/zinc/37/02/69/343370269.db2.gz NGRUBTCMRSQQPJ-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN Cc1ccc(CNC(=O)CC#N)cn1 62056145 343370294 /nfs/dbraw/zinc/37/02/94/343370294.db2.gz HTTAEBDVRRANAW-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN C=CCNC(=O)Cc1cc(C)on1 62062112 343370307 /nfs/dbraw/zinc/37/03/07/343370307.db2.gz VKAPIEHEAFTONF-UHFFFAOYSA-N 0 0 180.207 0.828 20 30 ACEDRN COc1ncccc1C(=O)NO 62088801 343370856 /nfs/dbraw/zinc/37/08/56/343370856.db2.gz ZZVYANCSMGLZKT-UHFFFAOYSA-N 0 0 168.152 0.209 20 30 ACEDRN CC(C)(C#N)NC(=O)[C@H]1CCCOC1 62235235 343372789 /nfs/dbraw/zinc/37/27/89/343372789.db2.gz GNTTZUIZNBEQTD-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCCNC(=O)[C@H]1CCCOC1 62235379 343372894 /nfs/dbraw/zinc/37/28/94/343372894.db2.gz NNWHTCWYQZYGQV-VIFPVBQESA-N 0 0 196.250 0.833 20 30 ACEDRN CN(CC#N)Cc1nccn1C 62251944 343373485 /nfs/dbraw/zinc/37/34/85/343373485.db2.gz STUBBQHABQLVMH-UHFFFAOYSA-N 0 0 164.212 0.375 20 30 ACEDRN C#CCNC(=O)c1cscn1 62362020 343373848 /nfs/dbraw/zinc/37/38/48/343373848.db2.gz SMTQVWXAFNKUGU-UHFFFAOYSA-N 0 0 166.205 0.506 20 30 ACEDRN N#Cc1ncn(Cc2cccnc2)n1 62640581 343376846 /nfs/dbraw/zinc/37/68/46/343376846.db2.gz FOLKXALNRQZHSA-UHFFFAOYSA-N 0 0 185.190 0.593 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)c1ccn[nH]1 62777525 343379692 /nfs/dbraw/zinc/37/96/92/343379692.db2.gz HIPIZMKHYXTAFL-ZETCQYMHSA-N 0 0 192.222 0.832 20 30 ACEDRN N#CCCCNC(=O)c1ccn[nH]1 62777522 343379847 /nfs/dbraw/zinc/37/98/47/343379847.db2.gz LBHRWKAIUXGQJC-UHFFFAOYSA-N 0 0 178.195 0.443 20 30 ACEDRN CCN(CCC#N)C(=O)c1cc[nH]n1 62777517 343379849 /nfs/dbraw/zinc/37/98/49/343379849.db2.gz BKSSOJRULCMVKH-UHFFFAOYSA-N 0 0 192.222 0.785 20 30 ACEDRN CC[C@H](CC#N)NC(=O)c1ccn[nH]1 62777526 343379854 /nfs/dbraw/zinc/37/98/54/343379854.db2.gz HIPIZMKHYXTAFL-SSDOTTSWSA-N 0 0 192.222 0.832 20 30 ACEDRN CNC(=O)CCN(C)[C@@H](C)CC#N 62801017 343380648 /nfs/dbraw/zinc/38/06/48/343380648.db2.gz RRTHCSVRGGGIIZ-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CNC(=O)CCN(C)[C@H](C)CC#N 62801018 343380672 /nfs/dbraw/zinc/38/06/72/343380672.db2.gz RRTHCSVRGGGIIZ-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN C#CC[NH+]1CCC(C)(C(=O)[O-])CC1 62844295 343383597 /nfs/dbraw/zinc/38/35/97/343383597.db2.gz FSYCFYPWZBRJRC-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN C=CC[N@H+]1CC[C@](C)(C(=O)[O-])C1 62935750 343385007 /nfs/dbraw/zinc/38/50/07/343385007.db2.gz DIPFTPUUUUSXDV-VIFPVBQESA-N 0 0 169.224 0.969 20 30 ACEDRN C=CC[N@H+]1CC[C@@](C)(C(=O)[O-])C1 62935751 343385053 /nfs/dbraw/zinc/38/50/53/343385053.db2.gz DIPFTPUUUUSXDV-SECBINFHSA-N 0 0 169.224 0.969 20 30 ACEDRN C#CC[N@H+]1CC[C@@](C)(C(=O)[O-])C1 62936057 343385121 /nfs/dbraw/zinc/38/51/21/343385121.db2.gz MOYUWFVEIXMQQW-SECBINFHSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CC[N@H+]1CC[C@](C)(C(=O)[O-])C1 62936056 343385140 /nfs/dbraw/zinc/38/51/40/343385140.db2.gz MOYUWFVEIXMQQW-VIFPVBQESA-N 0 0 167.208 0.416 20 30 ACEDRN CC#CC[N@@H+]1CC[C@@](C)(C(=O)[O-])C1 62935011 343385156 /nfs/dbraw/zinc/38/51/56/343385156.db2.gz KAEFIGONVKJSCC-SNVBAGLBSA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CC[N@@H+]1CC[C@](C)(C(=O)[O-])C1 62935012 343385176 /nfs/dbraw/zinc/38/51/76/343385176.db2.gz KAEFIGONVKJSCC-JTQLQIEISA-N 0 0 181.235 0.806 20 30 ACEDRN N/C(=N/O)c1ccoc1 63046710 343397750 /nfs/dbraw/zinc/39/77/50/343397750.db2.gz DYDQDBYLTNKXNH-UHFFFAOYSA-N 0 0 126.115 0.374 20 30 ACEDRN C#CCNc1ncc(C)cn1 63048910 343398687 /nfs/dbraw/zinc/39/86/87/343398687.db2.gz UHYTZPSAINZIEG-UHFFFAOYSA-N 0 0 147.181 0.830 20 30 ACEDRN C[C@H](CC#N)N(C)CCCO 63087624 343401512 /nfs/dbraw/zinc/40/15/12/343401512.db2.gz LUFHZGFUTQGLQR-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN C[C@@H](CC#N)N(C)CCOCCO 63087641 343401428 /nfs/dbraw/zinc/40/14/28/343401428.db2.gz ZCMPVQNPZKIWNB-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN C[C@@H](CC#N)N(C)CCCO 63087623 343401477 /nfs/dbraw/zinc/40/14/77/343401477.db2.gz LUFHZGFUTQGLQR-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN CC[C@@H](O)CN(C)[C@@H](C)CC#N 63087632 343401507 /nfs/dbraw/zinc/40/15/07/343401507.db2.gz WSZRJWTXZUUSBY-DTWKUNHWSA-N 0 0 170.256 0.991 20 30 ACEDRN CC[C@H](O)CN(C)[C@@H](C)CC#N 63087631 343401552 /nfs/dbraw/zinc/40/15/52/343401552.db2.gz WSZRJWTXZUUSBY-IUCAKERBSA-N 0 0 170.256 0.991 20 30 ACEDRN C[C@H](CC#N)N(C)CCOCCO 63087642 343401634 /nfs/dbraw/zinc/40/16/34/343401634.db2.gz ZCMPVQNPZKIWNB-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN CCNC(=O)N(C)[C@H](C)CC#N 63094830 343401807 /nfs/dbraw/zinc/40/18/07/343401807.db2.gz OVUMGNNKCCAETJ-SSDOTTSWSA-N 0 0 169.228 0.950 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)CC#N 63093461 343401827 /nfs/dbraw/zinc/40/18/27/343401827.db2.gz BTRSOOQSBOIFNT-ZETCQYMHSA-N 0 0 165.196 0.661 20 30 ACEDRN CCNC(=O)N(C)[C@@H](C)CC#N 63094828 343401835 /nfs/dbraw/zinc/40/18/35/343401835.db2.gz OVUMGNNKCCAETJ-ZETCQYMHSA-N 0 0 169.228 0.950 20 30 ACEDRN COCC(=O)N(C)[C@H](C)CC#N 63093834 343401880 /nfs/dbraw/zinc/40/18/80/343401880.db2.gz SIEFJDCEQDCIPF-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOCC(=O)N(C)[C@H](C)CC#N 63094338 343401911 /nfs/dbraw/zinc/40/19/11/343401911.db2.gz ITTMZIVMBKSINJ-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@H](C)C#N 63093555 343401918 /nfs/dbraw/zinc/40/19/18/343401918.db2.gz UUJMOZDQHGVIHM-SFYZADRCSA-N 0 0 179.223 0.907 20 30 ACEDRN C[C@@H](CC#N)N(C)S(C)(=O)=O 63095120 343401923 /nfs/dbraw/zinc/40/19/23/343401923.db2.gz XHZHRDRHQBSGGZ-LURJTMIESA-N 0 0 176.241 0.180 20 30 ACEDRN COCCC(=O)N(C)[C@@H](C)CC#N 63094540 343401938 /nfs/dbraw/zinc/40/19/38/343401938.db2.gz IEASUVAEIGYSDX-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN COCCC(=O)N(C)[C@H](C)CC#N 63094542 343401941 /nfs/dbraw/zinc/40/19/41/343401941.db2.gz IEASUVAEIGYSDX-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)[C@H](C)CC#N 63093556 343401951 /nfs/dbraw/zinc/40/19/51/343401951.db2.gz UUJMOZDQHGVIHM-HTQZYQBOSA-N 0 0 179.223 0.907 20 30 ACEDRN C[C@H](CC#N)N(C)S(C)(=O)=O 63095122 343401966 /nfs/dbraw/zinc/40/19/66/343401966.db2.gz XHZHRDRHQBSGGZ-ZCFIWIBFSA-N 0 0 176.241 0.180 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@H](C)CC#N 63093553 343402003 /nfs/dbraw/zinc/40/20/03/343402003.db2.gz UUJMOZDQHGVIHM-JGVFFNPUSA-N 0 0 179.223 0.907 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@@H](C)CC#N 63093552 343402014 /nfs/dbraw/zinc/40/20/14/343402014.db2.gz UUJMOZDQHGVIHM-YUMQZZPRSA-N 0 0 179.223 0.907 20 30 ACEDRN CCOCC(=O)N(C)[C@@H](C)CC#N 63094337 343402024 /nfs/dbraw/zinc/40/20/24/343402024.db2.gz ITTMZIVMBKSINJ-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCS(=O)(=O)N(C)[C@H](C)CC#N 63095153 343402046 /nfs/dbraw/zinc/40/20/46/343402046.db2.gz JYSJNCYQZQJIPH-SSDOTTSWSA-N 0 0 190.268 0.570 20 30 ACEDRN CCS(=O)(=O)N(C)[C@@H](C)CC#N 63095151 343402057 /nfs/dbraw/zinc/40/20/57/343402057.db2.gz JYSJNCYQZQJIPH-ZETCQYMHSA-N 0 0 190.268 0.570 20 30 ACEDRN COCC(=O)N(C)[C@@H](C)CC#N 63093833 343402066 /nfs/dbraw/zinc/40/20/66/343402066.db2.gz SIEFJDCEQDCIPF-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN N#CCC(=O)NCCC(F)(F)F 63101038 343402244 /nfs/dbraw/zinc/40/22/44/343402244.db2.gz YRQINZYDEHOVGC-UHFFFAOYSA-N 0 0 180.129 0.969 20 30 ACEDRN CCN(C)C(=O)CN(C)[C@H](C)CC#N 63095629 343402424 /nfs/dbraw/zinc/40/24/24/343402424.db2.gz RIVCCVNOZRKOBL-SECBINFHSA-N 0 0 197.282 0.699 20 30 ACEDRN CCN(C)C(=O)CN(C)[C@@H](C)CC#N 63095627 343402442 /nfs/dbraw/zinc/40/24/42/343402442.db2.gz RIVCCVNOZRKOBL-VIFPVBQESA-N 0 0 197.282 0.699 20 30 ACEDRN C=CCNC(=O)CN(C)[C@@H](C)CC#N 63095710 343402486 /nfs/dbraw/zinc/40/24/86/343402486.db2.gz NKFRQLJDHRWDMR-VIFPVBQESA-N 0 0 195.266 0.523 20 30 ACEDRN N#CCC(=O)NCCc1nccs1 63135477 343402842 /nfs/dbraw/zinc/40/28/42/343402842.db2.gz JIOBHMCHOZWYRI-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)CO 63221038 343406404 /nfs/dbraw/zinc/40/64/04/343406404.db2.gz MILCYQRPFIIQNT-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](C)CO 63221040 343406494 /nfs/dbraw/zinc/40/64/94/343406494.db2.gz MILCYQRPFIIQNT-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CCC(C#N)(CC)C(=O)N[C@H](C)CO 63221059 343406659 /nfs/dbraw/zinc/40/66/59/343406659.db2.gz AGVLBULXMWTXAE-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN COCC(=O)Nc1nc[nH]n1 63244271 343406724 /nfs/dbraw/zinc/40/67/24/343406724.db2.gz AFLFPTSRJUTYTI-UHFFFAOYSA-N 0 0 156.145 0.039 20 30 ACEDRN CCC(C#N)(CC)C(=O)N[C@@H](C)CO 63221058 343406728 /nfs/dbraw/zinc/40/67/28/343406728.db2.gz AGVLBULXMWTXAE-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)CO 63221039 343406755 /nfs/dbraw/zinc/40/67/55/343406755.db2.gz MILCYQRPFIIQNT-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN N#Cc1ncn(CCc2cccnc2)n1 63224227 343406764 /nfs/dbraw/zinc/40/67/64/343406764.db2.gz VPENOOCZCLGNJF-UHFFFAOYSA-N 0 0 199.217 0.787 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)CO 63221041 343406827 /nfs/dbraw/zinc/40/68/27/343406827.db2.gz MILCYQRPFIIQNT-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN C=CCNC(=O)CNCc1ccco1 66216518 343409416 /nfs/dbraw/zinc/40/94/16/343409416.db2.gz GPNFBPXKFIZNCD-UHFFFAOYSA-N 0 0 194.234 0.671 20 30 ACEDRN C=CCNC(=O)CN(CC=C)CC=C 66215731 343409537 /nfs/dbraw/zinc/40/95/37/343409537.db2.gz CZNXHBIUIRZEOD-UHFFFAOYSA-N 0 0 194.278 0.963 20 30 ACEDRN N#CCNC(=O)CC[C@H]1CCCCO1 68949949 343416473 /nfs/dbraw/zinc/41/64/73/343416473.db2.gz QSTPZOGMVBYWQC-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCNC(=O)CC[C@@H]1CCCCO1 68949947 343416498 /nfs/dbraw/zinc/41/64/98/343416498.db2.gz QSTPZOGMVBYWQC-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN CCOC[C@H](O)CN(CC)CC#N 68952996 343416899 /nfs/dbraw/zinc/41/68/99/343416899.db2.gz FSFDMRXWYBGQER-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN CCOC[C@@H](O)CN(CC)CC#N 68952993 343416964 /nfs/dbraw/zinc/41/69/64/343416964.db2.gz FSFDMRXWYBGQER-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN CSCCNC(=O)CC#N 69014619 343421067 /nfs/dbraw/zinc/42/10/67/343421067.db2.gz MAFCEXAQIVQDRI-UHFFFAOYSA-N 0 0 158.226 0.379 20 30 ACEDRN C#Cc1nccn1CC 69032085 343423618 /nfs/dbraw/zinc/42/36/18/343423618.db2.gz VBUZIUFGZOXVSW-UHFFFAOYSA-N 0 0 120.155 0.884 20 30 ACEDRN OCCC#Cc1cnccn1 69048715 343423835 /nfs/dbraw/zinc/42/38/35/343423835.db2.gz BUBHLYIKXDHGKQ-UHFFFAOYSA-N 0 0 148.165 0.211 20 30 ACEDRN CC(C)OC[C@H](O)CN(C)CC#N 69606596 343426275 /nfs/dbraw/zinc/42/62/75/343426275.db2.gz DDCMMFCNDAPBPV-SECBINFHSA-N 0 0 186.255 0.228 20 30 ACEDRN CC(C)OC[C@@H](O)CN(C)CC#N 69606597 343426346 /nfs/dbraw/zinc/42/63/46/343426346.db2.gz DDCMMFCNDAPBPV-VIFPVBQESA-N 0 0 186.255 0.228 20 30 ACEDRN CCOC[C@@H](O)CN(C)CCC#N 69630458 343428529 /nfs/dbraw/zinc/42/85/29/343428529.db2.gz FRUZZGVIPLCTRO-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN CCOC[C@H](O)CN(C)CCC#N 69630457 343428738 /nfs/dbraw/zinc/42/87/38/343428738.db2.gz FRUZZGVIPLCTRO-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN C#CCNC(=O)c1ccc(F)nc1 69632256 343429033 /nfs/dbraw/zinc/42/90/33/343429033.db2.gz MTSWJEQTDYSKBM-UHFFFAOYSA-N 0 0 178.166 0.584 20 30 ACEDRN N#CCCNC(=O)c1ccc(F)nc1 69632778 343429342 /nfs/dbraw/zinc/42/93/42/343429342.db2.gz IKUVGYCYNGPFOI-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN COCC1CCN(C(=O)CC#N)CC1 69633051 343429377 /nfs/dbraw/zinc/42/93/77/343429377.db2.gz KZJQHZIXLIWSFA-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CCNC(=O)c1ccc(F)nc1 69632812 343429401 /nfs/dbraw/zinc/42/94/01/343429401.db2.gz OOXUFHXXHFPTOC-UHFFFAOYSA-N 0 0 179.154 0.474 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CCOC1 69680382 343432626 /nfs/dbraw/zinc/43/26/26/343432626.db2.gz AHTTWQXIVINHIC-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(C)(C)NC(=O)c1ccnn1C 69679963 343432628 /nfs/dbraw/zinc/43/26/28/343432628.db2.gz UYFMZPUIQLUIJV-UHFFFAOYSA-N 0 0 191.234 0.562 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cn[nH]c1 69679996 343432632 /nfs/dbraw/zinc/43/26/32/343432632.db2.gz UUJQAGYZRDZUIT-UHFFFAOYSA-N 0 0 177.207 0.551 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CCOC1 69680379 343432654 /nfs/dbraw/zinc/43/26/54/343432654.db2.gz AHTTWQXIVINHIC-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(C)(C)NC(=O)Cn1cccn1 69679854 343432797 /nfs/dbraw/zinc/43/27/97/343432797.db2.gz OQUFYSPRZJBSQW-UHFFFAOYSA-N 0 0 191.234 0.411 20 30 ACEDRN C#CC(C)(C)NC(=O)C1=COCCO1 69679941 343432784 /nfs/dbraw/zinc/43/27/84/343432784.db2.gz PMDCZAYOGFPBDP-UHFFFAOYSA-N 0 0 195.218 0.403 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CCCO1 69679609 343432786 /nfs/dbraw/zinc/43/27/86/343432786.db2.gz RWQHUMOHQJTEPI-MRVPVSSYSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CCCO1 69679607 343432842 /nfs/dbraw/zinc/43/28/42/343432842.db2.gz RWQHUMOHQJTEPI-QMMMGPOBSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CCCOC1 69680135 343432844 /nfs/dbraw/zinc/43/28/44/343432844.db2.gz QIGLHSBXIRVUCQ-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(C)(C)NC(=O)OC 69680590 343432870 /nfs/dbraw/zinc/43/28/70/343432870.db2.gz OLJOKILLUTWOGI-UHFFFAOYSA-N 0 0 141.170 0.754 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CCCOC1 69680132 343432907 /nfs/dbraw/zinc/43/29/07/343432907.db2.gz QIGLHSBXIRVUCQ-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnccn1 69679976 343432909 /nfs/dbraw/zinc/43/29/09/343432909.db2.gz ATEXTHBNBNVYKO-UHFFFAOYSA-N 0 0 189.218 0.618 20 30 ACEDRN C#CC(C)(C)N1CCOC1=O 69680819 343433188 /nfs/dbraw/zinc/43/31/88/343433188.db2.gz OERPJISRNHOYII-UHFFFAOYSA-N 0 0 153.181 0.850 20 30 ACEDRN CC(C)[C@H](C)C(=O)NCC#N 69686930 343434746 /nfs/dbraw/zinc/43/47/46/343434746.db2.gz XXJJRSGGGBLRIO-ZETCQYMHSA-N 0 0 154.213 0.918 20 30 ACEDRN CC(C)[C@@H](C)C(=O)NCC#N 69686929 343434797 /nfs/dbraw/zinc/43/47/97/343434797.db2.gz XXJJRSGGGBLRIO-SSDOTTSWSA-N 0 0 154.213 0.918 20 30 ACEDRN N#CCn1cc(Cl)c(N)n1 69759614 343438802 /nfs/dbraw/zinc/43/88/02/343438802.db2.gz QPNMFLPCDIMPBQ-UHFFFAOYSA-N 0 0 156.576 0.642 20 30 ACEDRN C=CCn1cc(C)c(N)n1 69760333 343439550 /nfs/dbraw/zinc/43/95/50/343439550.db2.gz BVSAUAQFPDAQDY-UHFFFAOYSA-N 0 0 137.186 0.960 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)Cc1cn[nH]c1 69763705 343439832 /nfs/dbraw/zinc/43/98/32/343439832.db2.gz ZXTPLGJAYWFXRI-SSDOTTSWSA-N 0 0 192.222 0.528 20 30 ACEDRN CN(C(=O)CC#N)c1cccnc1 69764187 343440358 /nfs/dbraw/zinc/44/03/58/343440358.db2.gz QWIHOMGUGKNVKH-UHFFFAOYSA-N 0 0 175.191 0.958 20 30 ACEDRN N#CCSCC(=O)NC1CC1 70226572 343481198 /nfs/dbraw/zinc/48/11/98/343481198.db2.gz WXVVKRRLPKQKEV-UHFFFAOYSA-N 0 0 170.237 0.522 20 30 ACEDRN C#CC[C@H]1CCC(=O)NC1=O 69974979 343463384 /nfs/dbraw/zinc/46/33/84/343463384.db2.gz BJMLJRJZWPYOLJ-LURJTMIESA-N 0 0 151.165 0.063 20 30 ACEDRN C#CC[C@@H]1CCC(=O)NC1=O 69974977 343463513 /nfs/dbraw/zinc/46/35/13/343463513.db2.gz BJMLJRJZWPYOLJ-ZCFIWIBFSA-N 0 0 151.165 0.063 20 30 ACEDRN N#CCNC(=O)[C@@H]1CCSC1 69982072 343463790 /nfs/dbraw/zinc/46/37/90/343463790.db2.gz NDNPDGCCXDMGTN-ZCFIWIBFSA-N 0 0 170.237 0.379 20 30 ACEDRN O=C(NO)[C@@H]1CCCS1 69983429 343463862 /nfs/dbraw/zinc/46/38/62/343463862.db2.gz LCIOUXNMNCVWGY-BYPYZUCNSA-N 0 0 147.199 0.387 20 30 ACEDRN O=C(NO)[C@H]1CCCS1 69983428 343463886 /nfs/dbraw/zinc/46/38/86/343463886.db2.gz LCIOUXNMNCVWGY-SCSAIBSYSA-N 0 0 147.199 0.387 20 30 ACEDRN C#CCNC(=O)[C@H]1CCSC1 70005159 343464774 /nfs/dbraw/zinc/46/47/74/343464774.db2.gz JZHVLNGDEBMKDI-ZETCQYMHSA-N 0 0 169.249 0.489 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCCS1 70005161 343464834 /nfs/dbraw/zinc/46/48/34/343464834.db2.gz YIJCNSKKHFKRPP-ZETCQYMHSA-N 0 0 169.249 0.631 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCSC1 70005157 343464964 /nfs/dbraw/zinc/46/49/64/343464964.db2.gz JZHVLNGDEBMKDI-SSDOTTSWSA-N 0 0 169.249 0.489 20 30 ACEDRN C#CCNC(=O)[C@H]1CCCS1 70005165 343465068 /nfs/dbraw/zinc/46/50/68/343465068.db2.gz YIJCNSKKHFKRPP-SSDOTTSWSA-N 0 0 169.249 0.631 20 30 ACEDRN C[C@@H](NCCC#N)c1nccn1C 70007482 343465455 /nfs/dbraw/zinc/46/54/55/343465455.db2.gz UYOWMZSAHAEXKQ-MRVPVSSYSA-N 0 0 178.239 0.984 20 30 ACEDRN C[C@H](NCCC#N)c1nccn1C 70007479 343465464 /nfs/dbraw/zinc/46/54/64/343465464.db2.gz UYOWMZSAHAEXKQ-QMMMGPOBSA-N 0 0 178.239 0.984 20 30 ACEDRN CCN(CC#N)CCOCCOC 70027353 343467892 /nfs/dbraw/zinc/46/78/92/343467892.db2.gz KPFCPXRCIWWCFN-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN COCCOCCN(C)CC#N 70027352 343467965 /nfs/dbraw/zinc/46/79/65/343467965.db2.gz QKSQDOYBDXHQCU-UHFFFAOYSA-N 0 0 172.228 0.105 20 30 ACEDRN CCC(=O)NC1CCN(CC#N)CC1 70155190 343475197 /nfs/dbraw/zinc/47/51/97/343475197.db2.gz AJZWGINOOHAGBX-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CC(=O)NC1CCN(CC#N)CC1 70158416 343475581 /nfs/dbraw/zinc/47/55/81/343475581.db2.gz QOIUJFPQOGVPSM-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN C#CCCN1CCN(C(C)=O)CC1 70159433 343475808 /nfs/dbraw/zinc/47/58/08/343475808.db2.gz SJZLFRHEOMFSBB-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN CCNC(=O)CSCC#N 70187389 343478114 /nfs/dbraw/zinc/47/81/14/343478114.db2.gz OVRMUGPVUQEZNY-UHFFFAOYSA-N 0 0 158.226 0.379 20 30 ACEDRN N/C(CNCc1ccccc1)=N\O 70202759 343478808 /nfs/dbraw/zinc/47/88/08/343478808.db2.gz WPISPMRCLDISQE-UHFFFAOYSA-N 0 0 179.223 0.523 20 30 ACEDRN C#CCNC(=O)c1c[nH]nc1C 70212354 343478947 /nfs/dbraw/zinc/47/89/47/343478947.db2.gz USZWWSHGNJDLBX-UHFFFAOYSA-N 0 0 163.180 0.081 20 30 ACEDRN N#CC1CCN([C@H]2CCOC2=O)CC1 70212630 343479339 /nfs/dbraw/zinc/47/93/39/343479339.db2.gz UUSNIEQXJHRZJR-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@H](C(N)=O)N1CCC(C#N)CC1 70212637 343479223 /nfs/dbraw/zinc/47/92/23/343479223.db2.gz BHPGUQCSVRIGIF-SSDOTTSWSA-N 0 0 181.239 0.096 20 30 ACEDRN CCNC(=O)CN1CCC(C#N)CC1 70212655 343479243 /nfs/dbraw/zinc/47/92/43/343479243.db2.gz NYSVQUCQFYRJOK-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN Cc1n[nH]cc1C(=O)N[C@@H](C)C#N 70212786 343479251 /nfs/dbraw/zinc/47/92/51/343479251.db2.gz SGZIWIHMPINIEN-YFKPBYRVSA-N 0 0 178.195 0.360 20 30 ACEDRN N#CCN1CCC(C#N)CC1 70212628 343479262 /nfs/dbraw/zinc/47/92/62/343479262.db2.gz VQLARPVUWHVCRZ-UHFFFAOYSA-N 0 0 149.197 0.746 20 30 ACEDRN COC(=O)N1CCC(C#N)CC1 70212656 343479288 /nfs/dbraw/zinc/47/92/88/343479288.db2.gz IGPVPPXFPCSZDB-UHFFFAOYSA-N 0 0 168.196 0.988 20 30 ACEDRN N#CC1CCN([C@@H]2CCOC2=O)CC1 70212629 343479307 /nfs/dbraw/zinc/47/93/07/343479307.db2.gz UUSNIEQXJHRZJR-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC(C#N)CC1 70212636 343479538 /nfs/dbraw/zinc/47/95/38/343479538.db2.gz BHPGUQCSVRIGIF-ZETCQYMHSA-N 0 0 181.239 0.096 20 30 ACEDRN CN(C)C(=O)CN1CCC(C#N)CC1 70212635 343479550 /nfs/dbraw/zinc/47/95/50/343479550.db2.gz NMUMYCRHWGWXLG-UHFFFAOYSA-N 0 0 195.266 0.310 20 30 ACEDRN C=CCNC(=O)[C@H](NC(C)=O)C(C)C 70223136 343479742 /nfs/dbraw/zinc/47/97/42/343479742.db2.gz YFLZTJIVXGLPHL-SECBINFHSA-N 0 0 198.266 0.449 20 30 ACEDRN C=C(C)CN(CC)S(C)(=O)=O 70223784 343479851 /nfs/dbraw/zinc/47/98/51/343479851.db2.gz JRMMRIKTCHHEKJ-UHFFFAOYSA-N 0 0 177.269 0.844 20 30 ACEDRN C=CCNC(=O)c1ccc(=O)[nH]n1 70223175 343479877 /nfs/dbraw/zinc/47/98/77/343479877.db2.gz FGVLGMGYIYZRTG-UHFFFAOYSA-N 0 0 179.179 0.098 20 30 ACEDRN N#CCN(CC#N)C(=O)C1CC1 70224525 343480268 /nfs/dbraw/zinc/48/02/68/343480268.db2.gz LGJBUXMHDPOOPU-UHFFFAOYSA-N 0 0 163.180 0.272 20 30 ACEDRN C=CCNC(=O)CNC(=O)C(C)(C)C 70224705 343480302 /nfs/dbraw/zinc/48/03/02/343480302.db2.gz KPBZZOXGFVFBLB-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C#CCN1CCN(C(=O)C(C)C)CC1 70224006 343480306 /nfs/dbraw/zinc/48/03/06/343480306.db2.gz SIXCMTZXSOMPRU-UHFFFAOYSA-N 0 0 194.278 0.420 20 30 ACEDRN C=CCNC(=O)Cc1c(C)n[nH]c1C 70224395 343480340 /nfs/dbraw/zinc/48/03/40/343480340.db2.gz QQUMKNCFVLXOSZ-UHFFFAOYSA-N 0 0 193.250 0.871 20 30 ACEDRN C=CCNC(=O)[C@H]1CC(=O)N(CC)C1 70224978 343480690 /nfs/dbraw/zinc/48/06/90/343480690.db2.gz UNAYPQRIXCHZSF-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCNC(=O)[C@@H]1CC(=O)N(CC)C1 70224977 343480745 /nfs/dbraw/zinc/48/07/45/343480745.db2.gz UNAYPQRIXCHZSF-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C#CCN1CCN(C(=O)C2CC2)CC1 70224948 343480812 /nfs/dbraw/zinc/48/08/12/343480812.db2.gz RWJNHJQIYIEHIT-UHFFFAOYSA-N 0 0 192.262 0.174 20 30 ACEDRN C=CCNC(=O)CSCC#N 70226138 343481187 /nfs/dbraw/zinc/48/11/87/343481187.db2.gz IPGRTHJGYAYDAN-UHFFFAOYSA-N 0 0 170.237 0.545 20 30 ACEDRN CC(C)NC(=O)CSCC#N 70226136 343481351 /nfs/dbraw/zinc/48/13/51/343481351.db2.gz UFQXNGKTERXUKX-UHFFFAOYSA-N 0 0 172.253 0.768 20 30 ACEDRN CN(C)C(=O)CSCC#N 70226725 343481778 /nfs/dbraw/zinc/48/17/78/343481778.db2.gz RGSAEMSPLDSUGH-UHFFFAOYSA-N 0 0 158.226 0.331 20 30 ACEDRN C#CCN1CCN(C(=O)CC)CC1 70232755 343484331 /nfs/dbraw/zinc/48/43/31/343484331.db2.gz GKMNPZXDKSKBPT-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN CONC(=O)c1ccc(C#N)c(C)n1 70268370 343486632 /nfs/dbraw/zinc/48/66/32/343486632.db2.gz ZTLRLXPGSYOBAB-UHFFFAOYSA-N 0 0 191.190 0.553 20 30 ACEDRN CN(CC#N)[C@@H]1CCOC1 70531614 343488493 /nfs/dbraw/zinc/48/84/93/343488493.db2.gz PCIKNCVZJUDNFJ-SSDOTTSWSA-N 0 0 140.186 0.231 20 30 ACEDRN CN(CC#N)[C@H]1CCOC1 70531615 343488767 /nfs/dbraw/zinc/48/87/67/343488767.db2.gz PCIKNCVZJUDNFJ-ZETCQYMHSA-N 0 0 140.186 0.231 20 30 ACEDRN C[C@H](C#N)CN(C)[C@@H]1CCN(C)C1=O 70583521 343495771 /nfs/dbraw/zinc/49/57/71/343495771.db2.gz OXMRDXRTBNDXBN-RKDXNWHRSA-N 0 0 195.266 0.309 20 30 ACEDRN CCN(CCC#N)[C@@H]1CCN(C)C1=O 70583519 343496056 /nfs/dbraw/zinc/49/60/56/343496056.db2.gz UVVNCKPPCAHYJH-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CCN(CCC#N)[C@H]1CCN(C)C1=O 70583520 343496075 /nfs/dbraw/zinc/49/60/75/343496075.db2.gz UVVNCKPPCAHYJH-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN C=CCCN(C)CC(=O)OC 70595411 343500151 /nfs/dbraw/zinc/50/01/51/343500151.db2.gz ONBLPCFOWANFIW-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN C#CCNc1nccn2cnnc12 70616566 343503731 /nfs/dbraw/zinc/50/37/31/343503731.db2.gz ZROYLDJYBJWECT-UHFFFAOYSA-N 0 0 173.179 0.169 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@@]1(C)C(=O)[O-] 70618072 343503987 /nfs/dbraw/zinc/50/39/87/343503987.db2.gz KTNDTWMILDLQCL-JTQLQIEISA-N 0 0 181.235 0.949 20 30 ACEDRN C#CC[N@H+]1CCC[C@@]1(C)C(=O)[O-] 70618235 343504260 /nfs/dbraw/zinc/50/42/60/343504260.db2.gz YEPDKCSBCBMVPP-VIFPVBQESA-N 0 0 167.208 0.559 20 30 ACEDRN N#CCCCCNC(=O)[C@H]1CCOC1 70650146 343518307 /nfs/dbraw/zinc/51/83/07/343518307.db2.gz KQNBZSDCMHLOFK-VIFPVBQESA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCCCNC(=O)[C@@H]1CCOC1 70650145 343518321 /nfs/dbraw/zinc/51/83/21/343518321.db2.gz KQNBZSDCMHLOFK-SECBINFHSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCCCNC(=O)[C@@H]1CCCO1 70650178 343518442 /nfs/dbraw/zinc/51/84/42/343518442.db2.gz PNPWTPWMDKIAGJ-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN CC[C@H](C(N)=O)N1CCC(C#N)CC1 70649992 343518464 /nfs/dbraw/zinc/51/84/64/343518464.db2.gz YEUCLQIVBSBCJW-SECBINFHSA-N 0 0 195.266 0.486 20 30 ACEDRN Cc1n[nH]cc1C(=O)N(C)CC#N 70649956 343518468 /nfs/dbraw/zinc/51/84/68/343518468.db2.gz SOURADAZKDRVDS-UHFFFAOYSA-N 0 0 178.195 0.314 20 30 ACEDRN COCCC(=O)NCCCCC#N 70650139 343518485 /nfs/dbraw/zinc/51/84/85/343518485.db2.gz YCENWMQHAYGIAB-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN N#CCCCCNC(=O)[C@H]1CCCO1 70650177 343518588 /nfs/dbraw/zinc/51/85/88/343518588.db2.gz PNPWTPWMDKIAGJ-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCCCNC(=O)c1ccn[nH]1 70650143 343518620 /nfs/dbraw/zinc/51/86/20/343518620.db2.gz TXOJZLHOACLDSS-UHFFFAOYSA-N 0 0 192.222 0.833 20 30 ACEDRN CC(C)N(CC#N)C[C@H](C)O 70650513 343518898 /nfs/dbraw/zinc/51/88/98/343518898.db2.gz OXCVHDJGAXGMBM-QMMMGPOBSA-N 0 0 156.229 0.601 20 30 ACEDRN COCCC(=O)N[C@H](C#N)C(C)C 70650863 343518917 /nfs/dbraw/zinc/51/89/17/343518917.db2.gz IWLBRVZYGWGZPO-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN COC(=O)CCN(CC#N)C(C)C 70651214 343518952 /nfs/dbraw/zinc/51/89/52/343518952.db2.gz PTAXZIXTZZPRAS-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCOCC(=O)N[C@@H](C#N)C(C)C 70650853 343518966 /nfs/dbraw/zinc/51/89/66/343518966.db2.gz GJOQXPYZGUANIO-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN COCCC(=O)N[C@@H](C#N)C(C)C 70650864 343518990 /nfs/dbraw/zinc/51/89/90/343518990.db2.gz IWLBRVZYGWGZPO-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN CC(C)N(CC#N)C[C@@H](C)O 70650512 343519033 /nfs/dbraw/zinc/51/90/33/343519033.db2.gz OXCVHDJGAXGMBM-MRVPVSSYSA-N 0 0 156.229 0.601 20 30 ACEDRN CCOCC(=O)N[C@H](C#N)C(C)C 70650854 343519075 /nfs/dbraw/zinc/51/90/75/343519075.db2.gz GJOQXPYZGUANIO-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCCC(=O)NCc1ncc[nH]1 70651494 343519310 /nfs/dbraw/zinc/51/93/10/343519310.db2.gz CUMDYZRVFUPUFA-UHFFFAOYSA-N 0 0 179.223 0.992 20 30 ACEDRN C#CC(C)(C)NC(=O)c1c[nH]nc1C 70651657 343519403 /nfs/dbraw/zinc/51/94/03/343519403.db2.gz PQCSALJZGDSHOI-UHFFFAOYSA-N 0 0 191.234 0.860 20 30 ACEDRN C[C@H](C(=O)[O-])[NH+]1CCC(C#N)CC1 70652243 343519720 /nfs/dbraw/zinc/51/97/20/343519720.db2.gz QSCKSBGVZGEMGU-SSDOTTSWSA-N 0 0 182.223 0.695 20 30 ACEDRN C[C@@H](C(=O)[O-])[NH+]1CCC(C#N)CC1 70652242 343519891 /nfs/dbraw/zinc/51/98/91/343519891.db2.gz QSCKSBGVZGEMGU-ZETCQYMHSA-N 0 0 182.223 0.695 20 30 ACEDRN CC[C@@H](COC)NC(=O)[C@@H](C)C#N 70659227 343520750 /nfs/dbraw/zinc/52/07/50/343520750.db2.gz VBHYTOKQLDWGAG-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN O=C(NO)c1ccc(Cl)cn1 70657623 343520882 /nfs/dbraw/zinc/52/08/82/343520882.db2.gz BDBAUDVZZZYNJK-UHFFFAOYSA-N 0 0 172.571 0.854 20 30 ACEDRN CC[C@H](COC)NC(=O)[C@@H](C)C#N 70659228 343520904 /nfs/dbraw/zinc/52/09/04/343520904.db2.gz VBHYTOKQLDWGAG-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](COC)NC(=O)[C@H](C)C#N 70659230 343520953 /nfs/dbraw/zinc/52/09/53/343520953.db2.gz VBHYTOKQLDWGAG-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](COC)NC(=O)[C@H](C)C#N 70659229 343520980 /nfs/dbraw/zinc/52/09/80/343520980.db2.gz VBHYTOKQLDWGAG-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CCN1CCC[C@@H](C#N)C1 70663337 343522463 /nfs/dbraw/zinc/52/24/63/343522463.db2.gz LLFXMUFYCWDHGE-QMMMGPOBSA-N 0 0 149.197 0.746 20 30 ACEDRN N#C[C@H]1CCCN(C(N)=O)C1 70663214 343522476 /nfs/dbraw/zinc/52/24/76/343522476.db2.gz OSXNYRGXTCCYMQ-ZCFIWIBFSA-N 0 0 153.185 0.301 20 30 ACEDRN CC[C@@H](C(N)=O)N1CCC[C@H](C#N)C1 70663304 343522477 /nfs/dbraw/zinc/52/24/77/343522477.db2.gz PANUHSQMVYLRIL-BDAKNGLRSA-N 0 0 195.266 0.486 20 30 ACEDRN COC(=O)CN1CCC[C@H](C#N)C1 70663248 343522489 /nfs/dbraw/zinc/52/24/89/343522489.db2.gz HWIJBAMIDRRQIV-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN C#CCN1CCC[C@@H](C#N)C1 70663277 343522525 /nfs/dbraw/zinc/52/25/25/343522525.db2.gz XQIHFCGBLSGXMP-VIFPVBQESA-N 0 0 148.209 0.855 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC[C@H](C#N)C1 70663376 343522542 /nfs/dbraw/zinc/52/25/42/343522542.db2.gz YZUUNJHPEMRRKE-JGVFFNPUSA-N 0 0 181.239 0.096 20 30 ACEDRN COC(=O)N1CCC[C@@H](C#N)C1 70663213 343522554 /nfs/dbraw/zinc/52/25/54/343522554.db2.gz HIWCTMUWCAXCFK-ZETCQYMHSA-N 0 0 168.196 0.988 20 30 ACEDRN CCNC(=O)N1CCC[C@@H](C#N)C1 70663203 343522582 /nfs/dbraw/zinc/52/25/82/343522582.db2.gz SBDWESZCSOCZFT-QMMMGPOBSA-N 0 0 181.239 0.951 20 30 ACEDRN COC(=O)[C@H](C)N1CCC[C@H](C#N)C1 70663328 343522630 /nfs/dbraw/zinc/52/26/30/343522630.db2.gz RERPXNJALLXHNE-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN COC(=O)[C@@H](C)N1CCC[C@H](C#N)C1 70663329 343522633 /nfs/dbraw/zinc/52/26/33/343522633.db2.gz RERPXNJALLXHNE-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CCNC(=O)CN1CCC[C@@H](C#N)C1 70663229 343522647 /nfs/dbraw/zinc/52/26/47/343522647.db2.gz HWVOKYSHKYQRSG-VIFPVBQESA-N 0 0 195.266 0.358 20 30 ACEDRN N#C[C@H]1CCCN([C@@H]2CCOC2=O)C1 70663398 343522656 /nfs/dbraw/zinc/52/26/56/343522656.db2.gz WLIGRVVHMQKNFD-RKDXNWHRSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@H](C(N)=O)N1CCC[C@H](C#N)C1 70663377 343522699 /nfs/dbraw/zinc/52/26/99/343522699.db2.gz YZUUNJHPEMRRKE-HTQZYQBOSA-N 0 0 181.239 0.096 20 30 ACEDRN C#CCN1CCC[C@H](C#N)C1 70663276 343522712 /nfs/dbraw/zinc/52/27/12/343522712.db2.gz XQIHFCGBLSGXMP-SECBINFHSA-N 0 0 148.209 0.855 20 30 ACEDRN COC(=O)N1CCC[C@H](C#N)C1 70663212 343522745 /nfs/dbraw/zinc/52/27/45/343522745.db2.gz HIWCTMUWCAXCFK-SSDOTTSWSA-N 0 0 168.196 0.988 20 30 ACEDRN N#C[C@@H]1CCCN(C(N)=O)C1 70663215 343522751 /nfs/dbraw/zinc/52/27/51/343522751.db2.gz OSXNYRGXTCCYMQ-LURJTMIESA-N 0 0 153.185 0.301 20 30 ACEDRN N#C[C@@H]1CCCN([C@@H]2CCOC2=O)C1 70663399 343522779 /nfs/dbraw/zinc/52/27/79/343522779.db2.gz WLIGRVVHMQKNFD-DTWKUNHWSA-N 0 0 194.234 0.537 20 30 ACEDRN N#CCN1CCC[C@H](C#N)C1 70663336 343522783 /nfs/dbraw/zinc/52/27/83/343522783.db2.gz LLFXMUFYCWDHGE-MRVPVSSYSA-N 0 0 149.197 0.746 20 30 ACEDRN CC[C@H](C(N)=O)N1CCC[C@H](C#N)C1 70663305 343522797 /nfs/dbraw/zinc/52/27/97/343522797.db2.gz PANUHSQMVYLRIL-RKDXNWHRSA-N 0 0 195.266 0.486 20 30 ACEDRN CCNC(=O)CN1CCC[C@H](C#N)C1 70663228 343522857 /nfs/dbraw/zinc/52/28/57/343522857.db2.gz HWVOKYSHKYQRSG-SECBINFHSA-N 0 0 195.266 0.358 20 30 ACEDRN COC(=O)CN1CCC[C@@H](C#N)C1 70663249 343522884 /nfs/dbraw/zinc/52/28/84/343522884.db2.gz HWIJBAMIDRRQIV-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN Cc1n[nH]cc1C(=O)NCCCC#N 70705704 343526008 /nfs/dbraw/zinc/52/60/08/343526008.db2.gz RSODVIQAABBDSS-UHFFFAOYSA-N 0 0 192.222 0.752 20 30 ACEDRN COC(=O)CN(CC#N)C1CCCC1 70714978 343526912 /nfs/dbraw/zinc/52/69/12/343526912.db2.gz YNWMKXGMKVUQPT-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN CNC(=O)CN(CC#N)C1CCCC1 70714977 343526982 /nfs/dbraw/zinc/52/69/82/343526982.db2.gz UQBGGBYPZIOVSE-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN N#Cc1ccc(N2CC(O)C2)nc1 70798115 343532111 /nfs/dbraw/zinc/53/21/11/343532111.db2.gz QHJGSRLDTIAVBX-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN N#Cc1cccnc1N1CC(O)C1 70797867 343532287 /nfs/dbraw/zinc/53/22/87/343532287.db2.gz QDJJJOIKKSJWEM-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN C=CCCC(=O)N(C)Cc1nc[nH]n1 70818851 343532901 /nfs/dbraw/zinc/53/29/01/343532901.db2.gz DEMGCWPTCWHYQU-UHFFFAOYSA-N 0 0 194.238 0.729 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCc1ncc[nH]1 70820300 343533377 /nfs/dbraw/zinc/53/33/77/343533377.db2.gz CNSGBHHAPJKDIE-ZETCQYMHSA-N 0 0 192.222 0.576 20 30 ACEDRN CC[C@H](C#N)C(=O)NCc1ncc[nH]1 70820302 343533507 /nfs/dbraw/zinc/53/35/07/343533507.db2.gz CNSGBHHAPJKDIE-SSDOTTSWSA-N 0 0 192.222 0.576 20 30 ACEDRN COC(=O)C#C[C@@H]1CCCO1 70835390 343535515 /nfs/dbraw/zinc/53/55/15/343535515.db2.gz YBIMOXBOPSPQLV-ZETCQYMHSA-N 0 0 154.165 0.342 20 30 ACEDRN COC(=O)C#C[C@@H]1C[C@@H]1C 70835154 343535520 /nfs/dbraw/zinc/53/55/20/343535520.db2.gz HJMIXFKXCFOUFP-NKWVEPMBSA-N 0 0 138.166 0.819 20 30 ACEDRN COC(=O)C#C[C@H]1C[C@@H]1C 70835149 343535598 /nfs/dbraw/zinc/53/55/98/343535598.db2.gz HJMIXFKXCFOUFP-BQBZGAKWSA-N 0 0 138.166 0.819 20 30 ACEDRN COC(=O)C#Cc1scnc1C 70835036 343535618 /nfs/dbraw/zinc/53/56/18/343535618.db2.gz VCCULMBMHASKAY-UHFFFAOYSA-N 0 0 181.216 0.976 20 30 ACEDRN COC(=O)C#C[C@@H]1C[C@H]1C 70835152 343535639 /nfs/dbraw/zinc/53/56/39/343535639.db2.gz HJMIXFKXCFOUFP-RNFRBKRXSA-N 0 0 138.166 0.819 20 30 ACEDRN COC(=O)C#Cc1cscn1 70835214 343535759 /nfs/dbraw/zinc/53/57/59/343535759.db2.gz AVNFQIJGXOMFDP-UHFFFAOYSA-N 0 0 167.189 0.668 20 30 ACEDRN COC(=O)C#CC1CCOCC1 70835118 343535703 /nfs/dbraw/zinc/53/57/03/343535703.db2.gz YWCJMMYICDHNQL-UHFFFAOYSA-N 0 0 168.192 0.589 20 30 ACEDRN COC(=O)C#C[C@H]1C[C@H]1C 70835147 343535722 /nfs/dbraw/zinc/53/57/22/343535722.db2.gz HJMIXFKXCFOUFP-RQJHMYQMSA-N 0 0 138.166 0.819 20 30 ACEDRN COC(=O)C#C[C@H]1CCCO1 70835392 343535779 /nfs/dbraw/zinc/53/57/79/343535779.db2.gz YBIMOXBOPSPQLV-SSDOTTSWSA-N 0 0 154.165 0.342 20 30 ACEDRN COC(=O)C#Cc1cccc(C)n1 70834911 343535802 /nfs/dbraw/zinc/53/58/02/343535802.db2.gz MNKRIWHBYPTWHF-UHFFFAOYSA-N 0 0 175.187 0.915 20 30 ACEDRN COC(=O)C#CC1CCC1 70835045 343535820 /nfs/dbraw/zinc/53/58/20/343535820.db2.gz UWIGBPHFXHNAJF-UHFFFAOYSA-N 0 0 138.166 0.963 20 30 ACEDRN N#Cc1cc(N2CC(O)C2)ccn1 70838567 343536333 /nfs/dbraw/zinc/53/63/33/343536333.db2.gz VKKHPOOYCBDFFL-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN Cc1ccc(C#N)c(N2CC(O)C2)n1 70838634 343536486 /nfs/dbraw/zinc/53/64/86/343536486.db2.gz RSAHDELBCOQKKL-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN Cc1ncsc1CNC(=O)CC#N 70837779 343536497 /nfs/dbraw/zinc/53/64/97/343536497.db2.gz DJVGSCQADKFPLB-UHFFFAOYSA-N 0 0 195.247 0.981 20 30 ACEDRN N#Cc1ccccc1CN1CC(O)C1 70840425 343537473 /nfs/dbraw/zinc/53/74/73/343537473.db2.gz AYOQEYCAVVFAKA-UHFFFAOYSA-N 0 0 188.230 0.735 20 30 ACEDRN COCCN(CC#N)CCC#N 70843550 343537716 /nfs/dbraw/zinc/53/77/16/343537716.db2.gz OIAVSSJPMPPQEN-UHFFFAOYSA-N 0 0 167.212 0.372 20 30 ACEDRN CCNC(=O)N(CCC#N)CCOC 70845760 343537721 /nfs/dbraw/zinc/53/77/21/343537721.db2.gz CVBVSKBZCOQUJG-UHFFFAOYSA-N 0 0 199.254 0.578 20 30 ACEDRN COCCN(CCC#N)C[C@@H](C)O 70844960 343537785 /nfs/dbraw/zinc/53/77/85/343537785.db2.gz VFRSRAZHTUVPJA-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN COCCN(CCC#N)C[C@H](C)O 70844953 343537818 /nfs/dbraw/zinc/53/78/18/343537818.db2.gz VFRSRAZHTUVPJA-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN C[C@H](CC#N)NCc1ccnn1C 70905075 343540843 /nfs/dbraw/zinc/54/08/43/343540843.db2.gz UPGNWUVNLORQHV-MRVPVSSYSA-N 0 0 178.239 0.812 20 30 ACEDRN C[C@@H](CC#N)NCc1ccnn1C 70905068 343540892 /nfs/dbraw/zinc/54/08/92/343540892.db2.gz UPGNWUVNLORQHV-QMMMGPOBSA-N 0 0 178.239 0.812 20 30 ACEDRN N#CCCCNS(=O)(=O)C1CC1 70908647 343541533 /nfs/dbraw/zinc/54/15/33/343541533.db2.gz XIYOWKKSTUKGPP-UHFFFAOYSA-N 0 0 188.252 0.372 20 30 ACEDRN Cc1cccnc1CNC(=O)CC#N 70909579 343541627 /nfs/dbraw/zinc/54/16/27/343541627.db2.gz ANAOLBPTJJSDGH-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN C[C@H](CC#N)NS(=O)(=O)C1CC1 70908643 343541659 /nfs/dbraw/zinc/54/16/59/343541659.db2.gz SCHMTVZEGZUTAX-ZCFIWIBFSA-N 0 0 188.252 0.370 20 30 ACEDRN N#CCCCCNC(=O)c1cn[nH]c1 70940669 343542337 /nfs/dbraw/zinc/54/23/37/343542337.db2.gz ULUYJQXUZYLWII-UHFFFAOYSA-N 0 0 192.222 0.833 20 30 ACEDRN N#CCCN[C@@H]1CCOC1 70965061 343545340 /nfs/dbraw/zinc/54/53/40/343545340.db2.gz QPPCIXIEIGTEOZ-SSDOTTSWSA-N 0 0 140.186 0.279 20 30 ACEDRN N#CCCN[C@H]1CCOC1 70965065 343545423 /nfs/dbraw/zinc/54/54/23/343545423.db2.gz QPPCIXIEIGTEOZ-ZETCQYMHSA-N 0 0 140.186 0.279 20 30 ACEDRN C=CCN[C@]1(C(=O)OC)CCOC1 70993060 343546609 /nfs/dbraw/zinc/54/66/09/343546609.db2.gz KFPRBAZOJODICT-SECBINFHSA-N 0 0 185.223 0.094 20 30 ACEDRN C=CCN[C@@]1(C(=O)OC)CCOC1 70993058 343546835 /nfs/dbraw/zinc/54/68/35/343546835.db2.gz KFPRBAZOJODICT-VIFPVBQESA-N 0 0 185.223 0.094 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CCCOC1 71023896 343548709 /nfs/dbraw/zinc/54/87/09/343548709.db2.gz MQVONBMAFNHJHN-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN COC(=O)CCC(=O)NC(C)(C)C#N 71507691 343555590 /nfs/dbraw/zinc/55/55/90/343555590.db2.gz UITIBOLNWURJSG-UHFFFAOYSA-N 0 0 198.222 0.358 20 30 ACEDRN Cc1c([N+](=O)[O-])ccc(=O)n1CC#N 71526665 343556632 /nfs/dbraw/zinc/55/66/32/343556632.db2.gz RCRIQHWDSCRVPF-UHFFFAOYSA-N 0 0 193.162 0.589 20 30 ACEDRN C=CCNC(=O)Cc1cccnc1 74724230 343573579 /nfs/dbraw/zinc/57/35/79/343573579.db2.gz ROTVGJKIHJFWRF-UHFFFAOYSA-N 0 0 176.219 0.926 20 30 ACEDRN C=CCNC(=O)Cc1ccncc1 74724838 343573766 /nfs/dbraw/zinc/57/37/66/343573766.db2.gz RDTYRNHMLJITJX-UHFFFAOYSA-N 0 0 176.219 0.926 20 30 ACEDRN COC(=O)C(C)(C)N(C)CCC#N 75576601 343577959 /nfs/dbraw/zinc/57/79/59/343577959.db2.gz DXVYULATNCZXEA-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN C[C@@H](CC#N)NC(=O)N(C)C 78441440 343583171 /nfs/dbraw/zinc/58/31/71/343583171.db2.gz XGXQFLMNIRZSMG-LURJTMIESA-N 0 0 155.201 0.560 20 30 ACEDRN C[C@H](CC#N)NC(=O)N(C)C 78441443 343583339 /nfs/dbraw/zinc/58/33/39/343583339.db2.gz XGXQFLMNIRZSMG-ZCFIWIBFSA-N 0 0 155.201 0.560 20 30 ACEDRN N#C[C@H]1CN(CC(F)F)CCO1 78603494 343583882 /nfs/dbraw/zinc/58/38/82/343583882.db2.gz SMTZZEXKWPDYCI-LURJTMIESA-N 0 0 176.166 0.476 20 30 ACEDRN C[C@H](O)CCNc1nccnc1C#N 78771744 343585174 /nfs/dbraw/zinc/58/51/74/343585174.db2.gz IZQGVYFCALUZPZ-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@@H](COC)NC(=O)CC#N 79750406 343589971 /nfs/dbraw/zinc/58/99/71/343589971.db2.gz MYTDYCVBBUYNBI-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@H](COC)NC(=O)CC#N 79750411 343590028 /nfs/dbraw/zinc/59/00/28/343590028.db2.gz MYTDYCVBBUYNBI-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN C[C@H](O)CCNC(=O)C(C)(C)C#N 80047861 343590385 /nfs/dbraw/zinc/59/03/85/343590385.db2.gz LQIMFHPBMBUXLM-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN N#CCN1CCC(CCO)CC1 80087576 343590875 /nfs/dbraw/zinc/59/08/75/343590875.db2.gz HSGAIFDCUPSEHI-UHFFFAOYSA-N 0 0 168.240 0.604 20 30 ACEDRN C=CCCC(=O)NCC[C@H](C)O 80114882 343590877 /nfs/dbraw/zinc/59/08/77/343590877.db2.gz DWDBRGDFZAPXBR-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C[C@H](CO)CNc1cccc(C#N)n1 80118246 343591185 /nfs/dbraw/zinc/59/11/85/343591185.db2.gz TXTYUIBGKMWMOF-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@@H](O)CNc1cccc(C#N)n1 80116787 343591279 /nfs/dbraw/zinc/59/12/79/343591279.db2.gz MIAJSVBMBDMDIQ-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](CO)CNc1cccc(C#N)n1 80118252 343591399 /nfs/dbraw/zinc/59/13/99/343591399.db2.gz TXTYUIBGKMWMOF-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN CC(C)(C#N)CCS(C)(=O)=O 80124305 343591433 /nfs/dbraw/zinc/59/14/33/343591433.db2.gz PTTGXIXTZPSQGE-UHFFFAOYSA-N 0 0 175.253 0.971 20 30 ACEDRN C[C@H](O)CNc1cccc(C#N)n1 80116783 343591459 /nfs/dbraw/zinc/59/14/59/343591459.db2.gz MIAJSVBMBDMDIQ-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN N#Cc1cccc(N2CC(O)C2)n1 80119127 343591510 /nfs/dbraw/zinc/59/15/10/343591510.db2.gz LNZRLCUOJVYACH-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN N#CCCCCCC(N)=O 80300381 343591514 /nfs/dbraw/zinc/59/15/14/343591514.db2.gz MLILJPBNPPVVSA-UHFFFAOYSA-N 0 0 140.186 0.946 20 30 ACEDRN N#Cc1cccc(NCCCO)n1 80116608 343591557 /nfs/dbraw/zinc/59/15/57/343591557.db2.gz CQWZQROANROWMZ-UHFFFAOYSA-N 0 0 177.207 0.748 20 30 ACEDRN COCC[C@H](C)NC(=O)[C@@H](C)C#N 80695070 343591696 /nfs/dbraw/zinc/59/16/96/343591696.db2.gz ASKBNIDLXWDDAC-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN COCC[C@@H](C)NC(=O)[C@@H](C)C#N 80695077 343591778 /nfs/dbraw/zinc/59/17/78/343591778.db2.gz ASKBNIDLXWDDAC-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCn1cccc([N+](=O)[O-])c1=O 80586737 343591860 /nfs/dbraw/zinc/59/18/60/343591860.db2.gz IFBHSOTWUHINBQ-UHFFFAOYSA-N 0 0 180.163 0.943 20 30 ACEDRN COCC[C@H](C)NC(=O)[C@H](C)C#N 80695083 343591989 /nfs/dbraw/zinc/59/19/89/343591989.db2.gz ASKBNIDLXWDDAC-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CCOCCOCCOCC=O 80827255 343592279 /nfs/dbraw/zinc/59/22/79/343592279.db2.gz VIGPEKUIVIPDAG-UHFFFAOYSA-N 0 0 176.212 0.255 20 30 ACEDRN COC[C@H]1CCN(CC#N)C1 81095856 343593105 /nfs/dbraw/zinc/59/31/05/343593105.db2.gz QYGDCJFQASNCIJ-QMMMGPOBSA-N 0 0 154.213 0.478 20 30 ACEDRN COC[C@@H]1CCN(CC#N)C1 81095853 343593195 /nfs/dbraw/zinc/59/31/95/343593195.db2.gz QYGDCJFQASNCIJ-MRVPVSSYSA-N 0 0 154.213 0.478 20 30 ACEDRN CCOC(=O)CCCNC(=O)CC#N 81524741 343593605 /nfs/dbraw/zinc/59/36/05/343593605.db2.gz YRNAVJJAPCCBCL-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN CCN(CCO)c1cccc(C#N)n1 81598294 343593965 /nfs/dbraw/zinc/59/39/65/343593965.db2.gz OANJGEOJCDXELX-UHFFFAOYSA-N 0 0 191.234 0.772 20 30 ACEDRN CN(CCO)c1cccc(C#N)n1 81598283 343593985 /nfs/dbraw/zinc/59/39/85/343593985.db2.gz BBBWDQILRXMUNP-UHFFFAOYSA-N 0 0 177.207 0.382 20 30 ACEDRN N#Cc1cccc(NCCO)n1 81595397 343594025 /nfs/dbraw/zinc/59/40/25/343594025.db2.gz KUBZIECAFCSWGY-UHFFFAOYSA-N 0 0 163.180 0.357 20 30 ACEDRN COCC[C@@H](C)NC(=O)CC#N 81714558 343594039 /nfs/dbraw/zinc/59/40/39/343594039.db2.gz WSPMMDRRTYUADE-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN C[C@H](CO)Nc1cccc(C#N)n1 81595440 343594120 /nfs/dbraw/zinc/59/41/20/343594120.db2.gz MGDHZCLLONLBOA-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN N#Cc1cccc(N2CC[C@H](O)C2)n1 81598384 343594127 /nfs/dbraw/zinc/59/41/27/343594127.db2.gz ZYOLZWSZCXTHCV-VIFPVBQESA-N 0 0 189.218 0.524 20 30 ACEDRN C[C@@H](CO)Nc1cccc(C#N)n1 81595439 343594138 /nfs/dbraw/zinc/59/41/38/343594138.db2.gz MGDHZCLLONLBOA-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)CN(C)c1cccc(C#N)n1 81598354 343594172 /nfs/dbraw/zinc/59/41/72/343594172.db2.gz ITSYIBRONPDLIZ-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@H](O)CN(C)c1cccc(C#N)n1 81598350 343594184 /nfs/dbraw/zinc/59/41/84/343594184.db2.gz ITSYIBRONPDLIZ-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN N#Cc1cccc(N2CC[C@@H](O)C2)n1 81598388 343594193 /nfs/dbraw/zinc/59/41/93/343594193.db2.gz ZYOLZWSZCXTHCV-SECBINFHSA-N 0 0 189.218 0.524 20 30 ACEDRN CCn1cc(CCC#N)nn1 82018646 343594451 /nfs/dbraw/zinc/59/44/51/343594451.db2.gz QPVSWTIYOMZZDC-UHFFFAOYSA-N 0 0 150.185 0.754 20 30 ACEDRN CC[C@@H](O)Cn1cc(CCC#N)nn1 82018256 343594523 /nfs/dbraw/zinc/59/45/23/343594523.db2.gz TUYVMHLYQKVRRA-SECBINFHSA-N 0 0 194.238 0.505 20 30 ACEDRN N#CCC(=O)Nc1ncccc1O 82254872 343596378 /nfs/dbraw/zinc/59/63/78/343596378.db2.gz ZWSGDWSSSWJZGX-UHFFFAOYSA-N 0 0 177.163 0.639 20 30 ACEDRN CC(C)(CO)CNC(=O)CC#N 82254868 343596591 /nfs/dbraw/zinc/59/65/91/343596591.db2.gz TUINNCCABWZTDQ-UHFFFAOYSA-N 0 0 170.212 0.035 20 30 ACEDRN CCN(CC#N)C(=O)C[C@H]1CCCO1 82261464 343597012 /nfs/dbraw/zinc/59/70/12/343597012.db2.gz TWRGMUROGWZLBL-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@H](CC#N)NC(=O)C[C@@H]1CCCO1 82269014 343597017 /nfs/dbraw/zinc/59/70/17/343597017.db2.gz VGIQYUVZURHQKK-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cnns1 82269012 343597055 /nfs/dbraw/zinc/59/70/55/343597055.db2.gz LAKPVBMXIMDLCT-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cnns1 82269011 343597060 /nfs/dbraw/zinc/59/70/60/343597060.db2.gz LAKPVBMXIMDLCT-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN CCN(CC#N)C(=O)C[C@@H]1CCCO1 82261463 343597062 /nfs/dbraw/zinc/59/70/62/343597062.db2.gz TWRGMUROGWZLBL-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C[C@@H]1CCCO1 82269013 343597084 /nfs/dbraw/zinc/59/70/84/343597084.db2.gz VGIQYUVZURHQKK-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](CC#N)NC(=O)C[C@H]1CCCO1 82269016 343597094 /nfs/dbraw/zinc/59/70/94/343597094.db2.gz VGIQYUVZURHQKK-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C[C@H]1CCCO1 82269015 343597117 /nfs/dbraw/zinc/59/71/17/343597117.db2.gz VGIQYUVZURHQKK-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](O)C1CCN(C(=O)CC#N)CC1 82275150 343597431 /nfs/dbraw/zinc/59/74/31/343597431.db2.gz ZANVNGFYOHMMON-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN N#Cc1c[nH]nc1NC(=O)C1CC1 82275600 343597442 /nfs/dbraw/zinc/59/74/42/343597442.db2.gz HMJOOMOTPJGHSW-UHFFFAOYSA-N 0 0 176.179 0.630 20 30 ACEDRN C[C@H](O)[C@H]1CCCCN1C(=O)CC#N 82275153 343597458 /nfs/dbraw/zinc/59/74/58/343597458.db2.gz NCIYWARJRHLUBD-DTWKUNHWSA-N 0 0 196.250 0.662 20 30 ACEDRN N#CCC(=O)NCC1(CO)CCC1 82275126 343597537 /nfs/dbraw/zinc/59/75/37/343597537.db2.gz HEIYSYPEIRVEDJ-UHFFFAOYSA-N 0 0 182.223 0.179 20 30 ACEDRN C[C@@H](O)[C@H]1CCCCN1C(=O)CC#N 82275154 343597548 /nfs/dbraw/zinc/59/75/48/343597548.db2.gz NCIYWARJRHLUBD-RKDXNWHRSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@H](O)[C@@H]1CCCCN1C(=O)CC#N 82275151 343597549 /nfs/dbraw/zinc/59/75/49/343597549.db2.gz NCIYWARJRHLUBD-IUCAKERBSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@H](O)C1CCN(C(=O)CC#N)CC1 82275149 343597560 /nfs/dbraw/zinc/59/75/60/343597560.db2.gz ZANVNGFYOHMMON-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCC(=O)NCC1(O)CCCCC1 82275148 343597579 /nfs/dbraw/zinc/59/75/79/343597579.db2.gz BKUCKVWXHOPYKE-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN N#CCC(=O)NCCc1cscn1 82275143 343597611 /nfs/dbraw/zinc/59/76/11/343597611.db2.gz ILWCHBYPIPBTRI-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN Cc1nc(NC(=O)CC#N)n[nH]1 82275106 343597620 /nfs/dbraw/zinc/59/76/20/343597620.db2.gz JVNQLZLMZBREPQ-UHFFFAOYSA-N 0 0 165.156 0.615 20 30 ACEDRN CCOCC(=O)Nc1n[nH]cc1C#N 82285065 343597959 /nfs/dbraw/zinc/59/79/59/343597959.db2.gz OUTDKJZJKJSMDW-UHFFFAOYSA-N 0 0 194.194 0.256 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)Nc1n[nH]cc1C#N 82285061 343597975 /nfs/dbraw/zinc/59/79/75/343597975.db2.gz OEDSNNVCIYUMDK-IYSWYEEDSA-N 0 0 190.206 0.876 20 30 ACEDRN CCc1nnsc1C(=O)NCC#N 82294125 343597997 /nfs/dbraw/zinc/59/79/97/343597997.db2.gz OCICMCJADADMSA-UHFFFAOYSA-N 0 0 196.235 0.354 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)Nc1n[nH]cc1C#N 82285057 343598062 /nfs/dbraw/zinc/59/80/62/343598062.db2.gz OEDSNNVCIYUMDK-VDTYLAMSSA-N 0 0 190.206 0.876 20 30 ACEDRN CN(CC#N)C(=O)CC[C@H]1CCCO1 82276697 343598064 /nfs/dbraw/zinc/59/80/64/343598064.db2.gz NRINLANCEMAVGR-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCOCCCC(=O)N[C@@H](C)C#N 82303821 343598371 /nfs/dbraw/zinc/59/83/71/343598371.db2.gz HJOVKRWDMPYXAU-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CCOCCCC(=O)NCC#N 82303842 343598415 /nfs/dbraw/zinc/59/84/15/343598415.db2.gz LTNVJNNQDYCNHA-UHFFFAOYSA-N 0 0 170.212 0.443 20 30 ACEDRN C=CCNC(=O)c1c[nH]c(C)cc1=O 82299451 343598426 /nfs/dbraw/zinc/59/84/26/343598426.db2.gz FHQXSHDLHBDSPD-UHFFFAOYSA-N 0 0 192.218 0.599 20 30 ACEDRN COCCCC(=O)NCC#N 82303841 343598553 /nfs/dbraw/zinc/59/85/53/343598553.db2.gz VENWZBBMMFUHBY-UHFFFAOYSA-N 0 0 156.185 0.053 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC[C@@H]1CCCO1 82303825 343598566 /nfs/dbraw/zinc/59/85/66/343598566.db2.gz JVSSSLVTEBFEIW-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC[C@H]1CCCO1 82303827 343598583 /nfs/dbraw/zinc/59/85/83/343598583.db2.gz JVSSSLVTEBFEIW-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN N#CCNC(=O)CC[C@H]1CCCO1 82303844 343598615 /nfs/dbraw/zinc/59/86/15/343598615.db2.gz IFKKAIPKDUUDOR-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCNC(=O)CC[C@@H]1CCCO1 82303845 343598636 /nfs/dbraw/zinc/59/86/36/343598636.db2.gz IFKKAIPKDUUDOR-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN COCCCC(=O)N[C@@H](C)C#N 82303819 343598662 /nfs/dbraw/zinc/59/86/62/343598662.db2.gz UPWLEEHZQRMPTC-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CCOCCCC(=O)N(C)CC#N 82367199 343598818 /nfs/dbraw/zinc/59/88/18/343598818.db2.gz UGRNKOCAIQUNMY-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CC[C@H](C#N)NC(=O)C[C@H]1CCCO1 82322654 343598906 /nfs/dbraw/zinc/59/89/06/343598906.db2.gz DLKXJEBYZRWLJI-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1csnn1 82367191 343598917 /nfs/dbraw/zinc/59/89/17/343598917.db2.gz TYGBTVPFNOHHNK-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN COCCCC(=O)N(C)CC#N 82367198 343598972 /nfs/dbraw/zinc/59/89/72/343598972.db2.gz SNWCVJLRPCKEPB-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnns1 82322646 343598979 /nfs/dbraw/zinc/59/89/79/343598979.db2.gz ZUTQQUNSMIGKSI-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C[C@H]1CCCO1 82322653 343599000 /nfs/dbraw/zinc/59/90/00/343599000.db2.gz DLKXJEBYZRWLJI-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN COCCCC(=O)N[C@@H](C)CC#N 82367187 343599028 /nfs/dbraw/zinc/59/90/28/343599028.db2.gz LIWRAYVSHFUDFC-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C[C@@H]1CCCO1 82322649 343599062 /nfs/dbraw/zinc/59/90/62/343599062.db2.gz DLKXJEBYZRWLJI-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1csnn1 82367192 343599143 /nfs/dbraw/zinc/59/91/43/343599143.db2.gz TYGBTVPFNOHHNK-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN COCCCC(=O)N[C@H](C)CC#N 82367188 343599150 /nfs/dbraw/zinc/59/91/50/343599150.db2.gz LIWRAYVSHFUDFC-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)C[C@@H]1CCCO1 82322651 343599219 /nfs/dbraw/zinc/59/92/19/343599219.db2.gz DLKXJEBYZRWLJI-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCCOC 82382580 343599324 /nfs/dbraw/zinc/59/93/24/343599324.db2.gz WOHJSWBJDFYIHR-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1csnn1 82382584 343599334 /nfs/dbraw/zinc/59/93/34/343599334.db2.gz IJYMYELZRGVCPX-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN C[C@@H](CO)CNc1nccnc1C#N 82382605 343599336 /nfs/dbraw/zinc/59/93/36/343599336.db2.gz OPWMHTSWURHVQA-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN C[C@H](CO)CNc1nccnc1C#N 82382604 343599359 /nfs/dbraw/zinc/59/93/59/343599359.db2.gz OPWMHTSWURHVQA-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1csnn1 82382585 343599688 /nfs/dbraw/zinc/59/96/88/343599688.db2.gz IJYMYELZRGVCPX-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN C=CCNS(=O)(=O)CCOCC 82367369 343599715 /nfs/dbraw/zinc/59/97/15/343599715.db2.gz YNXAGLNBVXSBET-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN C=CCS(=O)(=O)N(C)C 82404058 343601819 /nfs/dbraw/zinc/60/18/19/343601819.db2.gz FUTRKJBMAQZRAA-UHFFFAOYSA-N 0 0 149.215 0.064 20 30 ACEDRN CCOCCN1CCN(CC#N)CC1 82427314 343603707 /nfs/dbraw/zinc/60/37/07/343603707.db2.gz QRSZMSMOYCNWGC-UHFFFAOYSA-N 0 0 197.282 0.164 20 30 ACEDRN CCC(=O)N(CCC#N)CCOC 82419236 343603564 /nfs/dbraw/zinc/60/35/64/343603564.db2.gz IEVZFOJBTWETER-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN N#CCCCCNC(=O)c1cn[nH]n1 82425206 343603584 /nfs/dbraw/zinc/60/35/84/343603584.db2.gz PZUGKTUWRSJQII-UHFFFAOYSA-N 0 0 193.210 0.228 20 30 ACEDRN CCOCC(=O)NCCCCC#N 82425028 343603604 /nfs/dbraw/zinc/60/36/04/343603604.db2.gz HVPKOWBSXIHQCG-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN COCCN(CCC#N)C(=O)C1CC1 82419237 343603685 /nfs/dbraw/zinc/60/36/85/343603685.db2.gz NRCNNRDWGWOWHG-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COCCN(CCC#N)C(C)=O 82419232 343603700 /nfs/dbraw/zinc/60/37/00/343603700.db2.gz ZQDMTGNTKKZQMF-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CN(C)C(=O)NCCCCC#N 82425227 343603731 /nfs/dbraw/zinc/60/37/31/343603731.db2.gz NPIAOARACDQHAV-UHFFFAOYSA-N 0 0 169.228 0.951 20 30 ACEDRN CCN(CCC#N)C(=O)c1cn[nH]n1 82419230 343603846 /nfs/dbraw/zinc/60/38/46/343603846.db2.gz PIVGRCJWVDIEQW-UHFFFAOYSA-N 0 0 193.210 0.180 20 30 ACEDRN COCCN(CCC#N)CCCO 82425051 343603881 /nfs/dbraw/zinc/60/38/81/343603881.db2.gz NWMPWYOCPFRZNF-UHFFFAOYSA-N 0 0 186.255 0.231 20 30 ACEDRN C[C@@H]1C(=O)NCCN1CCCCC#N 82432338 343604040 /nfs/dbraw/zinc/60/40/40/343604040.db2.gz UGWADOLHTRBTEA-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN Cc1cc(C(=O)N(C)CCC#N)no1 82435376 343604058 /nfs/dbraw/zinc/60/40/58/343604058.db2.gz YXGHIZLIXDXQFT-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN C[C@H]1C(=O)NCCN1CCCCC#N 82432339 343604124 /nfs/dbraw/zinc/60/41/24/343604124.db2.gz UGWADOLHTRBTEA-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN N#C[C@@H]1CN(c2ncccn2)CCO1 82473581 343604533 /nfs/dbraw/zinc/60/45/33/343604533.db2.gz BFVDTWZMPICFAM-MRVPVSSYSA-N 0 0 190.206 0.205 20 30 ACEDRN N#C[C@@H]1CN(c2cnccn2)CCO1 82473583 343604536 /nfs/dbraw/zinc/60/45/36/343604536.db2.gz KAGAVMPMKMZTBB-MRVPVSSYSA-N 0 0 190.206 0.205 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N1CCO[C@H](C#N)C1 82473532 343604559 /nfs/dbraw/zinc/60/45/59/343604559.db2.gz AFANAQHKYQMMAR-IWSPIJDZSA-N 0 0 194.234 0.393 20 30 ACEDRN N#C[C@H]1CN(c2cnccn2)CCO1 82473584 343604567 /nfs/dbraw/zinc/60/45/67/343604567.db2.gz KAGAVMPMKMZTBB-QMMMGPOBSA-N 0 0 190.206 0.205 20 30 ACEDRN CCC(=O)N1CCO[C@@H](C#N)C1 82473525 343604572 /nfs/dbraw/zinc/60/45/72/343604572.db2.gz DLPODASHAXYWPX-ZETCQYMHSA-N 0 0 168.196 0.147 20 30 ACEDRN CC(C)C(=O)N1CCO[C@@H](C#N)C1 82473517 343604591 /nfs/dbraw/zinc/60/45/91/343604591.db2.gz BSNBZFWBKQLZBN-QMMMGPOBSA-N 0 0 182.223 0.393 20 30 ACEDRN N#C[C@H]1CN(C(=O)C2CCC2)CCO1 82473537 343604595 /nfs/dbraw/zinc/60/45/95/343604595.db2.gz ZFWJATOHDHKCDR-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N1CCO[C@H](C#N)C1 82473530 343604640 /nfs/dbraw/zinc/60/46/40/343604640.db2.gz AFANAQHKYQMMAR-HLTSFMKQSA-N 0 0 194.234 0.393 20 30 ACEDRN N#C[C@@H]1CN(c2ccccn2)CCO1 82473579 343604659 /nfs/dbraw/zinc/60/46/59/343604659.db2.gz UAKWFYQOAPZTOO-SECBINFHSA-N 0 0 189.218 0.810 20 30 ACEDRN N#C[C@H]1CN(C(=O)C2CC2)CCO1 82473527 343604669 /nfs/dbraw/zinc/60/46/69/343604669.db2.gz UQMKLBVQPNPFSU-QMMMGPOBSA-N 0 0 180.207 0.147 20 30 ACEDRN N#C[C@@H]1CN(C(=O)C2CCC2)CCO1 82473536 343604685 /nfs/dbraw/zinc/60/46/85/343604685.db2.gz ZFWJATOHDHKCDR-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN CCC(=O)N1CCO[C@H](C#N)C1 82473524 343604690 /nfs/dbraw/zinc/60/46/90/343604690.db2.gz DLPODASHAXYWPX-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN N#C[C@@H]1CN(C(=O)C2CC2)CCO1 82473526 343604693 /nfs/dbraw/zinc/60/46/93/343604693.db2.gz UQMKLBVQPNPFSU-MRVPVSSYSA-N 0 0 180.207 0.147 20 30 ACEDRN N#C[C@H]1CN(c2ncccn2)CCO1 82473582 343604702 /nfs/dbraw/zinc/60/47/02/343604702.db2.gz BFVDTWZMPICFAM-QMMMGPOBSA-N 0 0 190.206 0.205 20 30 ACEDRN N#C[C@H]1CN(c2ccccn2)CCO1 82473580 343604722 /nfs/dbraw/zinc/60/47/22/343604722.db2.gz UAKWFYQOAPZTOO-VIFPVBQESA-N 0 0 189.218 0.810 20 30 ACEDRN CC(C)C(=O)N1CCO[C@H](C#N)C1 82473516 343604726 /nfs/dbraw/zinc/60/47/26/343604726.db2.gz BSNBZFWBKQLZBN-MRVPVSSYSA-N 0 0 182.223 0.393 20 30 ACEDRN CN(C[C@@H]1CCCOC1)C(=O)CC#N 82545606 343606307 /nfs/dbraw/zinc/60/63/07/343606307.db2.gz VFEQYWUDTJDVJX-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CN(CC1CCOCC1)C(=O)CC#N 82545610 343606360 /nfs/dbraw/zinc/60/63/60/343606360.db2.gz PZBQLLWORRATEG-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C=CCNC(=O)c1ccc(C#N)cn1 82563396 343606365 /nfs/dbraw/zinc/60/63/65/343606365.db2.gz VCGRKEITOHAQMW-UHFFFAOYSA-N 0 0 187.202 0.869 20 30 ACEDRN CN(C[C@H]1CCCOC1)C(=O)CC#N 82545607 343606408 /nfs/dbraw/zinc/60/64/08/343606408.db2.gz VFEQYWUDTJDVJX-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CCNC(=O)c1ccc(C#N)cn1 82563441 343606416 /nfs/dbraw/zinc/60/64/16/343606416.db2.gz MYEVTDNZSNHYHS-UHFFFAOYSA-N 0 0 186.174 0.207 20 30 ACEDRN N#Cc1ccc(C(=O)NC2CC2)nc1 82563398 343606422 /nfs/dbraw/zinc/60/64/22/343606422.db2.gz SBBYTWOWCFFDEO-UHFFFAOYSA-N 0 0 187.202 0.845 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1CCOCC1 82545612 343606490 /nfs/dbraw/zinc/60/64/90/343606490.db2.gz CAJPRCDGCISOIE-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN CC(C)C(=O)Cn1cnc(C#N)n1 82563325 343606525 /nfs/dbraw/zinc/60/65/25/343606525.db2.gz NICITJYOTWWJGS-UHFFFAOYSA-N 0 0 178.195 0.375 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1CCOCC1 82545613 343606528 /nfs/dbraw/zinc/60/65/28/343606528.db2.gz CAJPRCDGCISOIE-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN O=C(NO)c1ccc2c(c1)COC2 82579566 343606942 /nfs/dbraw/zinc/60/69/42/343606942.db2.gz HFZUHJQNOJGIKK-UHFFFAOYSA-N 0 0 179.175 0.836 20 30 ACEDRN N#CCCCn1cnccc1=O 82599038 343607157 /nfs/dbraw/zinc/60/71/57/343607157.db2.gz UNBKPTGJUVGCSM-UHFFFAOYSA-N 0 0 163.180 0.547 20 30 ACEDRN CC(C)(O)CNc1nccnc1C#N 82605278 343608043 /nfs/dbraw/zinc/60/80/43/343608043.db2.gz DLPVCBQMFQYTQU-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CCc1nccn1CC(=O)NCC#N 82615365 343608112 /nfs/dbraw/zinc/60/81/12/343608112.db2.gz XPODWSNTNASHSJ-UHFFFAOYSA-N 0 0 192.222 0.085 20 30 ACEDRN N#CCC(=O)NCCOC1CCCC1 82627903 343608351 /nfs/dbraw/zinc/60/83/51/343608351.db2.gz BUVZZAPUULCMEN-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CNC(=O)CCCN(C)CCC#N 82672598 343609510 /nfs/dbraw/zinc/60/95/10/343609510.db2.gz KGYMKSUKEXXKQY-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C[C@@H]1CCCO1 82681567 343609559 /nfs/dbraw/zinc/60/95/59/343609559.db2.gz PWDFGDZTURVLTO-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CC#N)C[C@@H](O)C(F)(F)F 82681209 343609589 /nfs/dbraw/zinc/60/95/89/343609589.db2.gz FXAVHFJWBHLZOB-RXMQYKEDSA-N 0 0 182.145 0.365 20 30 ACEDRN CN(CCC#N)C[C@H](O)C(F)(F)F 82680010 343609620 /nfs/dbraw/zinc/60/96/20/343609620.db2.gz HSQYHFGOHDXBMB-LURJTMIESA-N 0 0 196.172 0.755 20 30 ACEDRN CN(CCC#N)C[C@@H](O)C(F)(F)F 82680011 343609645 /nfs/dbraw/zinc/60/96/45/343609645.db2.gz HSQYHFGOHDXBMB-ZCFIWIBFSA-N 0 0 196.172 0.755 20 30 ACEDRN C[C@H](C#N)CNC(=O)C[C@H]1CCCO1 82681568 343609670 /nfs/dbraw/zinc/60/96/70/343609670.db2.gz PWDFGDZTURVLTO-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C[C@H]1CCCO1 82681569 343609674 /nfs/dbraw/zinc/60/96/74/343609674.db2.gz PWDFGDZTURVLTO-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)CNC(=O)C[C@@H]1CCCO1 82681566 343609769 /nfs/dbraw/zinc/60/97/69/343609769.db2.gz PWDFGDZTURVLTO-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN COCCCC(=O)NC[C@H](C)C#N 82687040 343610082 /nfs/dbraw/zinc/61/00/82/343610082.db2.gz ZCDPLLMGCIHEHF-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1csnn1 82687045 343610103 /nfs/dbraw/zinc/61/01/03/343610103.db2.gz DWMAQXWGTKJQPP-YFKPBYRVSA-N 0 0 196.235 0.428 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cnns1 82687038 343610213 /nfs/dbraw/zinc/61/02/13/343610213.db2.gz FKGXRUSEMJIPNW-RXMQYKEDSA-N 0 0 196.235 0.428 20 30 ACEDRN C=CCNS(=O)(=O)CCCOC 82687107 343610228 /nfs/dbraw/zinc/61/02/28/343610228.db2.gz CYQWUSVQVAFXKI-UHFFFAOYSA-N 0 0 193.268 0.128 20 30 ACEDRN COCCCC(=O)NC[C@@H](C)C#N 82687041 343610236 /nfs/dbraw/zinc/61/02/36/343610236.db2.gz ZCDPLLMGCIHEHF-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN CSCCCNC(=O)CC#N 82687769 343610349 /nfs/dbraw/zinc/61/03/49/343610349.db2.gz SQANPKVUZVJYEN-UHFFFAOYSA-N 0 0 172.253 0.769 20 30 ACEDRN CN(CCC#N)C(=O)CSCC#N 82692455 343610819 /nfs/dbraw/zinc/61/08/19/343610819.db2.gz SAHQWYIKCNYBSN-UHFFFAOYSA-N 0 0 197.263 0.615 20 30 ACEDRN CCOC(=O)[C@@H](CC)N(C)CC#N 82759093 343611813 /nfs/dbraw/zinc/61/18/13/343611813.db2.gz JHBZCJIKJRLMEP-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN COCCCNC(=O)C1(C#N)CCC1 82730578 343611996 /nfs/dbraw/zinc/61/19/96/343611996.db2.gz ANNMPNAKWJNLDN-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CCOCCNC(=O)C1(C#N)CCC1 82730591 343612009 /nfs/dbraw/zinc/61/20/09/343612009.db2.gz SFTVQSSSQGHTRD-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN COCCNC(=O)C1(C#N)CCC1 82730575 343612088 /nfs/dbraw/zinc/61/20/88/343612088.db2.gz NJABCNIAGDXMER-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN CCOC(=O)[C@H](CC)N(C)CC#N 82759092 343612106 /nfs/dbraw/zinc/61/21/06/343612106.db2.gz JHBZCJIKJRLMEP-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN COCCN(C)C(=O)C1(C#N)CCC1 82730561 343612130 /nfs/dbraw/zinc/61/21/30/343612130.db2.gz VUPHTEVPYOBNPY-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@H](O)CCNC(=O)C1(C#N)CCC1 82730612 343612141 /nfs/dbraw/zinc/61/21/41/343612141.db2.gz STSQFWRWOKTIIG-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CN1CCN(CCCCC#N)CC1=O 82774815 343612530 /nfs/dbraw/zinc/61/25/30/343612530.db2.gz OHQPLOREPLAZKF-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC[C@H](C)O 82997367 343616041 /nfs/dbraw/zinc/61/60/41/343616041.db2.gz NBHSMLYSTLAWOV-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC[C@H](C)O 82997365 343616062 /nfs/dbraw/zinc/61/60/62/343616062.db2.gz NBHSMLYSTLAWOV-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](O)CCNC(=O)[C@@H](C)C#N 82997355 343616091 /nfs/dbraw/zinc/61/60/91/343616091.db2.gz BCHCXGXGQMQYOD-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@H](O)CCNC(=O)[C@H](C)C#N 82997359 343616175 /nfs/dbraw/zinc/61/61/75/343616175.db2.gz BCHCXGXGQMQYOD-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CNc1ccc(/C(N)=N/O)cc1 83119248 343616784 /nfs/dbraw/zinc/61/67/84/343616784.db2.gz HBEVKFQUXYAGRK-UHFFFAOYSA-N 0 0 165.196 0.823 20 30 ACEDRN Cc1ccc(/C(N)=N/O)cc1N 83119241 343616862 /nfs/dbraw/zinc/61/68/62/343616862.db2.gz QKSVLKAUHXIIDP-UHFFFAOYSA-N 0 0 165.196 0.672 20 30 ACEDRN N#CCNC(=O)c1ccncc1F 83094068 343616887 /nfs/dbraw/zinc/61/68/87/343616887.db2.gz OMBHPOBEPSGXPE-UHFFFAOYSA-N 0 0 179.154 0.474 20 30 ACEDRN C[C@H](CO)CNc1ccnc(C#N)c1 83220401 343617220 /nfs/dbraw/zinc/61/72/20/343617220.db2.gz HAHPJCLFTIJQEJ-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@H](CO)CNc1cc(C#N)ccn1 83220486 343617236 /nfs/dbraw/zinc/61/72/36/343617236.db2.gz YGJVWVCWBJCXAO-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@@H](CO)CNc1cnc(C#N)cn1 83220483 343617302 /nfs/dbraw/zinc/61/73/02/343617302.db2.gz LZNWKCJLHUBQAI-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN C[C@@H](CO)CNc1ccnc(C#N)c1 83220402 343617372 /nfs/dbraw/zinc/61/73/72/343617372.db2.gz HAHPJCLFTIJQEJ-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@@H](CO)CNc1cc(C#N)ccn1 83220487 343617416 /nfs/dbraw/zinc/61/74/16/343617416.db2.gz YGJVWVCWBJCXAO-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN O=C(Cc1cc[nH]n1)Nc1nc[nH]n1 83142062 343617431 /nfs/dbraw/zinc/61/74/31/343617431.db2.gz XGXZUAXROYESHQ-UHFFFAOYSA-N 0 0 192.182 0.359 20 30 ACEDRN C[C@H](CO)CNc1cnc(C#N)cn1 83220482 343617457 /nfs/dbraw/zinc/61/74/57/343617457.db2.gz LZNWKCJLHUBQAI-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN CCc1n[nH]cc1C#N 83267295 343617745 /nfs/dbraw/zinc/61/77/45/343617745.db2.gz BOWRYAHOHXEWAY-UHFFFAOYSA-N 0 0 121.143 0.844 20 30 ACEDRN CN1CCN(c2ccc(C#N)o2)CC1 83341647 343618792 /nfs/dbraw/zinc/61/87/92/343618792.db2.gz DTVKHOXRVJHREO-UHFFFAOYSA-N 0 0 191.234 0.903 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](C)CO 83386497 343619154 /nfs/dbraw/zinc/61/91/54/343619154.db2.gz QYYHHBMEOPXERM-SFYZADRCSA-N 0 0 184.239 0.281 20 30 ACEDRN COC[C@H](NC(=O)[C@H](C)C#N)C(C)C 83400144 343619208 /nfs/dbraw/zinc/61/92/08/343619208.db2.gz MILYDLFZKRTHBE-BDAKNGLRSA-N 0 0 198.266 0.933 20 30 ACEDRN COC[C@H](NC(=O)[C@@H](C)C#N)C(C)C 83400142 343619280 /nfs/dbraw/zinc/61/92/80/343619280.db2.gz MILYDLFZKRTHBE-IUCAKERBSA-N 0 0 198.266 0.933 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](C)CO 83386499 343619320 /nfs/dbraw/zinc/61/93/20/343619320.db2.gz QYYHHBMEOPXERM-YUMQZZPRSA-N 0 0 184.239 0.281 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](C)CO 83386500 343619325 /nfs/dbraw/zinc/61/93/25/343619325.db2.gz QYYHHBMEOPXERM-JGVFFNPUSA-N 0 0 184.239 0.281 20 30 ACEDRN COC[C@@H](NC(=O)CC#N)C(C)C 83400115 343619382 /nfs/dbraw/zinc/61/93/82/343619382.db2.gz NFJNMTHJKPXQRB-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](C)CO 83386498 343619436 /nfs/dbraw/zinc/61/94/36/343619436.db2.gz QYYHHBMEOPXERM-HTQZYQBOSA-N 0 0 184.239 0.281 20 30 ACEDRN COC[C@H](NC(=O)CC#N)C(C)C 83400116 343619451 /nfs/dbraw/zinc/61/94/51/343619451.db2.gz NFJNMTHJKPXQRB-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN COC[C@@H](NC(=O)[C@@H](C)C#N)C(C)C 83400141 343619492 /nfs/dbraw/zinc/61/94/92/343619492.db2.gz MILYDLFZKRTHBE-DTWKUNHWSA-N 0 0 198.266 0.933 20 30 ACEDRN COC[C@@H](NC(=O)[C@H](C)C#N)C(C)C 83400143 343619499 /nfs/dbraw/zinc/61/94/99/343619499.db2.gz MILYDLFZKRTHBE-RKDXNWHRSA-N 0 0 198.266 0.933 20 30 ACEDRN C=CCn1cnc(C(=O)OC)n1 83442278 343619666 /nfs/dbraw/zinc/61/96/66/343619666.db2.gz IMWUPEHVDYNOHX-UHFFFAOYSA-N 0 0 167.168 0.251 20 30 ACEDRN C=CCCC(=O)NCC(C)(C)O 83467084 343620281 /nfs/dbraw/zinc/62/02/81/343620281.db2.gz VRSSWFWQHWTZCO-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN N#CCCCNC(=O)C[C@H]1CCCO1 83523664 343620802 /nfs/dbraw/zinc/62/08/02/343620802.db2.gz VDAWSPIJCRFOMA-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCCNC(=O)C[C@@H]1CCCO1 83523665 343620891 /nfs/dbraw/zinc/62/08/91/343620891.db2.gz VDAWSPIJCRFOMA-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN CCOCCCn1cnc(C#N)n1 83553195 343621203 /nfs/dbraw/zinc/62/12/03/343621203.db2.gz QJHRHHCILDNHJO-UHFFFAOYSA-N 0 0 180.211 0.576 20 30 ACEDRN N#Cc1ncn(CC2(O)CCCC2)n1 83587701 343621314 /nfs/dbraw/zinc/62/13/14/343621314.db2.gz XNKZGCHHKXQHMF-UHFFFAOYSA-N 0 0 192.222 0.455 20 30 ACEDRN Cc1nnsc1C(=O)N[C@@H](C)C#N 83575269 343621587 /nfs/dbraw/zinc/62/15/87/343621587.db2.gz AIDGUDBMCNMPAZ-BYPYZUCNSA-N 0 0 196.235 0.488 20 30 ACEDRN CCOCn1cnc(C#N)n1 83756547 343624264 /nfs/dbraw/zinc/62/42/64/343624264.db2.gz JBQNQGJLQBDKIM-UHFFFAOYSA-N 0 0 152.157 0.144 20 30 ACEDRN N#CCCCNC(=O)c1cnns1 83592576 343622008 /nfs/dbraw/zinc/62/20/08/343622008.db2.gz XFKDBBPHXIWDGU-UHFFFAOYSA-N 0 0 196.235 0.572 20 30 ACEDRN Cc1nsc(-n2cnc(C#N)n2)n1 83649567 343622915 /nfs/dbraw/zinc/62/29/15/343622915.db2.gz BLYUGPKXMXNNPF-UHFFFAOYSA-N 0 0 192.207 0.299 20 30 ACEDRN N#Cc1ccc(NC(CO)CO)cc1 83694441 343623722 /nfs/dbraw/zinc/62/37/22/343623722.db2.gz IHCKLAULRJIIQP-UHFFFAOYSA-N 0 0 192.218 0.323 20 30 ACEDRN COC[C@H](C)NC(=O)C1(C#N)CCC1 83794931 343624066 /nfs/dbraw/zinc/62/40/66/343624066.db2.gz ULMSGAAWNQKBPZ-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN COC[C@@H](C)NC(=O)C1(C#N)CCC1 83794932 343624196 /nfs/dbraw/zinc/62/41/96/343624196.db2.gz ULMSGAAWNQKBPZ-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CC#N)CCOCC1CC1 83825814 343625084 /nfs/dbraw/zinc/62/50/84/343625084.db2.gz VPTRITJLPONYIA-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN N#CCC1(CN2CCNC(=O)C2)CC1 83862258 343626167 /nfs/dbraw/zinc/62/61/67/343626167.db2.gz RWGPTTDURDBWPY-UHFFFAOYSA-N 0 0 193.250 0.112 20 30 ACEDRN N#CCC1(Cn2cncn2)CC1 83855366 343626188 /nfs/dbraw/zinc/62/61/88/343626188.db2.gz WNYHXHABMCMYMD-UHFFFAOYSA-N 0 0 162.196 0.972 20 30 ACEDRN COC(=O)CN(C)CC1(CC#N)CC1 83855122 343626376 /nfs/dbraw/zinc/62/63/76/343626376.db2.gz HGHMFINTSYNCAF-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CCC1(Cn2cnc(C#N)n2)CC1 83855304 343626425 /nfs/dbraw/zinc/62/64/25/343626425.db2.gz QCVHXFSADUNSGA-UHFFFAOYSA-N 0 0 187.206 0.844 20 30 ACEDRN CNC(=O)CN(C)CC1(CC#N)CC1 83862297 343626737 /nfs/dbraw/zinc/62/67/37/343626737.db2.gz MGCPSFPXXYQGPV-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN N#CCC1(Cn2ncccc2=O)CC1 83862413 343626813 /nfs/dbraw/zinc/62/68/13/343626813.db2.gz WNMLCIJBEYBGGF-UHFFFAOYSA-N 0 0 189.218 0.937 20 30 ACEDRN N#CCC1(Cn2cccnc2=O)CC1 83862385 343626965 /nfs/dbraw/zinc/62/69/65/343626965.db2.gz KNTJJMFJLGZTQQ-UHFFFAOYSA-N 0 0 189.218 0.937 20 30 ACEDRN N#CCC1(CN2C(=O)CCC2=O)CC1 83862388 343626984 /nfs/dbraw/zinc/62/69/84/343626984.db2.gz RKRBVOUHYUWPGZ-UHFFFAOYSA-N 0 0 192.218 0.829 20 30 ACEDRN N#CCC1(CN2C(=O)CNC2=O)CC1 83862383 343627001 /nfs/dbraw/zinc/62/70/01/343627001.db2.gz MDWMXUKVUMMQPP-UHFFFAOYSA-N 0 0 193.206 0.232 20 30 ACEDRN CN(CC(N)=O)CC1(CC#N)CC1 83862296 343627003 /nfs/dbraw/zinc/62/70/03/343627003.db2.gz JWQPOWCCDDZLCS-UHFFFAOYSA-N 0 0 181.239 0.097 20 30 ACEDRN Cc1cncc(C(=O)NCC#N)c1 83892004 343627350 /nfs/dbraw/zinc/62/73/50/343627350.db2.gz YVDZCOAPIIGSGH-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN Cc1cncc(C(=O)N(C)CC#N)c1 83892007 343627366 /nfs/dbraw/zinc/62/73/66/343627366.db2.gz ISUCWLXBXIIANR-UHFFFAOYSA-N 0 0 189.218 0.986 20 30 ACEDRN N#CCC(=O)NCCC1CC1 83894814 343627916 /nfs/dbraw/zinc/62/79/16/343627916.db2.gz GJFVGALSGRUJPV-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN N#Cc1cccc(-n2cnc(C#N)n2)n1 83927801 343628261 /nfs/dbraw/zinc/62/82/61/343628261.db2.gz WPGLZLBTZSAVCO-UHFFFAOYSA-N 0 0 196.173 0.406 20 30 ACEDRN N#Cc1ncn(CCC2CC2)n1 83940209 343628444 /nfs/dbraw/zinc/62/84/44/343628444.db2.gz LJOBHDBFWYIJKE-UHFFFAOYSA-N 0 0 162.196 0.950 20 30 ACEDRN C=CCNC(=O)c1ccc(N)nc1 83963848 343629061 /nfs/dbraw/zinc/62/90/61/343629061.db2.gz SIYYUUCRPNUCAI-UHFFFAOYSA-N 0 0 177.207 0.580 20 30 ACEDRN CCN(CCC#N)Cc1ncnn1C 83971305 343629349 /nfs/dbraw/zinc/62/93/49/343629349.db2.gz YGHKSOQTIARUJL-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN CCN(CC#N)Cc1ncnn1C 83971319 343629389 /nfs/dbraw/zinc/62/93/89/343629389.db2.gz LLOPELNCLRPMEB-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN CCN(CC#N)Cc1ncnn1CC 83978559 343629441 /nfs/dbraw/zinc/62/94/41/343629441.db2.gz VGXBZFYYCXGYLV-UHFFFAOYSA-N 0 0 193.254 0.643 20 30 ACEDRN CCn1ncnc1CN(C)CCC#N 83978552 343629465 /nfs/dbraw/zinc/62/94/65/343629465.db2.gz LJSOIGKXPPYZTH-UHFFFAOYSA-N 0 0 193.254 0.643 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1ncnn1C 83971325 343629492 /nfs/dbraw/zinc/62/94/92/343629492.db2.gz JACYHWRLFOGOKQ-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1ncnn1C 83971323 343629476 /nfs/dbraw/zinc/62/94/76/343629476.db2.gz JACYHWRLFOGOKQ-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN CCCn1ncnc1CN(C)CC#N 83978556 343629515 /nfs/dbraw/zinc/62/95/15/343629515.db2.gz JXQMHXTWJLTDTF-UHFFFAOYSA-N 0 0 193.254 0.643 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1ncnn1C 83971316 343629566 /nfs/dbraw/zinc/62/95/66/343629566.db2.gz KSDCDAIWGFDDKR-QMMMGPOBSA-N 0 0 193.254 0.407 20 30 ACEDRN C=CCCC(=O)NCc1c[nH]cn1 84081588 343630572 /nfs/dbraw/zinc/63/05/72/343630572.db2.gz NRYBXJJMQTYPQO-UHFFFAOYSA-N 0 0 179.223 0.992 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCc1c[nH]cn1 84081213 343630607 /nfs/dbraw/zinc/63/06/07/343630607.db2.gz VRIUFTANKFMYMZ-ZETCQYMHSA-N 0 0 192.222 0.576 20 30 ACEDRN CC[C@H](C#N)C(=O)NCc1c[nH]cn1 84081214 343630619 /nfs/dbraw/zinc/63/06/19/343630619.db2.gz VRIUFTANKFMYMZ-SSDOTTSWSA-N 0 0 192.222 0.576 20 30 ACEDRN N#CCNC(=O)CCC(F)(F)F 84123711 343631355 /nfs/dbraw/zinc/63/13/55/343631355.db2.gz DLQRVVBRZDCDHA-UHFFFAOYSA-N 0 0 180.129 0.969 20 30 ACEDRN COC(OC)C(C)(C)C=O 84307971 343633604 /nfs/dbraw/zinc/63/36/04/343633604.db2.gz CIQFEAIIACKXLQ-UHFFFAOYSA-N 0 0 146.186 0.830 20 30 ACEDRN CC1(O)CN(c2ccc(C#N)cn2)C1 84355676 343635115 /nfs/dbraw/zinc/63/51/15/343635115.db2.gz AADMIOSABBZNDN-UHFFFAOYSA-N 0 0 189.218 0.524 20 30 ACEDRN CC1(O)CN(c2cccc(C#N)n2)C1 84355067 343635122 /nfs/dbraw/zinc/63/51/22/343635122.db2.gz OJMCKVCDLYKRQB-UHFFFAOYSA-N 0 0 189.218 0.524 20 30 ACEDRN CC1(O)CN(c2ncccc2C#N)C1 84355508 343635360 /nfs/dbraw/zinc/63/53/60/343635360.db2.gz DEEPQPHIMNMVJT-UHFFFAOYSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1ncn(CCF)n1 84386378 343635942 /nfs/dbraw/zinc/63/59/42/343635942.db2.gz QLBWYIOTBBVYQX-UHFFFAOYSA-N 0 0 140.121 0.119 20 30 ACEDRN Cc1cc(C(=O)N[C@@H](C)C#N)n(C)n1 84558706 343637542 /nfs/dbraw/zinc/63/75/42/343637542.db2.gz MUJNWCZUPNUZIT-ZETCQYMHSA-N 0 0 192.222 0.370 20 30 ACEDRN C[C@](O)(CC=O)C1CCOCC1 84996596 343638349 /nfs/dbraw/zinc/63/83/49/343638349.db2.gz OMXRCSAAGPTUPZ-VIFPVBQESA-N 0 0 172.224 0.753 20 30 ACEDRN C[C@H](CO)CNC(=O)C(C)(C)C#N 84901356 343638474 /nfs/dbraw/zinc/63/84/74/343638474.db2.gz DGWFZLVFJZTEMR-ZETCQYMHSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@@H](CO)CNC(=O)C(C)(C)C#N 84901358 343638526 /nfs/dbraw/zinc/63/85/26/343638526.db2.gz DGWFZLVFJZTEMR-SSDOTTSWSA-N 0 0 184.239 0.281 20 30 ACEDRN COC[C@@H](NCC#N)C(C)C 84902599 343638532 /nfs/dbraw/zinc/63/85/32/343638532.db2.gz XSYUVLCQVOFKNN-MRVPVSSYSA-N 0 0 156.229 0.771 20 30 ACEDRN C=C(C)[C@H](O)[C@@H](C)C(=O)OC 85072006 343639414 /nfs/dbraw/zinc/63/94/14/343639414.db2.gz KXKXNCOMNMEEBL-RQJHMYQMSA-N 0 0 158.197 0.733 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](C)CCO 85131515 343639493 /nfs/dbraw/zinc/63/94/93/343639493.db2.gz WLIAJNGXRXPSKS-BDAKNGLRSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](C)CCO 85131511 343639514 /nfs/dbraw/zinc/63/95/14/343639514.db2.gz WLIAJNGXRXPSKS-IUCAKERBSA-N 0 0 198.266 0.671 20 30 ACEDRN C=C(C)[C@H](O)[C@H](C)C(=O)OC 85072005 343639525 /nfs/dbraw/zinc/63/95/25/343639525.db2.gz KXKXNCOMNMEEBL-BQBZGAKWSA-N 0 0 158.197 0.733 20 30 ACEDRN C=C(C)[C@@H](O)[C@@H](C)C(=O)OC 85072003 343639554 /nfs/dbraw/zinc/63/95/54/343639554.db2.gz KXKXNCOMNMEEBL-RNFRBKRXSA-N 0 0 158.197 0.733 20 30 ACEDRN C[C@H](CCO)CNC(=O)C(C)(C)C#N 85131488 343639555 /nfs/dbraw/zinc/63/95/55/343639555.db2.gz DNFPXPRIUZCKOI-MRVPVSSYSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](C)CCO 85131514 343639604 /nfs/dbraw/zinc/63/96/04/343639604.db2.gz WLIAJNGXRXPSKS-DTWKUNHWSA-N 0 0 198.266 0.671 20 30 ACEDRN C=C(C)[C@@H](O)[C@H](C)C(=O)OC 85072002 343639620 /nfs/dbraw/zinc/63/96/20/343639620.db2.gz KXKXNCOMNMEEBL-NKWVEPMBSA-N 0 0 158.197 0.733 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](C)CCO 85131517 343639663 /nfs/dbraw/zinc/63/96/63/343639663.db2.gz WLIAJNGXRXPSKS-RKDXNWHRSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](CCO)CNC(=O)C(C)(C)C#N 85131486 343639667 /nfs/dbraw/zinc/63/96/67/343639667.db2.gz DNFPXPRIUZCKOI-QMMMGPOBSA-N 0 0 198.266 0.671 20 30 ACEDRN N#Cc1nccnc1SCCCO 85162568 343640820 /nfs/dbraw/zinc/64/08/20/343640820.db2.gz NSTWHVMCBJWZMT-UHFFFAOYSA-N 0 0 195.247 0.823 20 30 ACEDRN CCc1cc(C(=O)NCC#N)n(C)n1 85166309 343641142 /nfs/dbraw/zinc/64/11/42/343641142.db2.gz MGTCIZITWVOAAQ-UHFFFAOYSA-N 0 0 192.222 0.236 20 30 ACEDRN C[C@@H](C#N)CNCc1cncn1C 85169530 343641156 /nfs/dbraw/zinc/64/11/56/343641156.db2.gz XSRRJRHBSYJFJF-QMMMGPOBSA-N 0 0 178.239 0.669 20 30 ACEDRN C[C@H](C#N)CNCc1cncn1C 85169527 343641445 /nfs/dbraw/zinc/64/14/45/343641445.db2.gz XSRRJRHBSYJFJF-MRVPVSSYSA-N 0 0 178.239 0.669 20 30 ACEDRN Cn1c(CO)cnc1SCC#N 85217666 343641621 /nfs/dbraw/zinc/64/16/21/343641621.db2.gz AYMSINPVKNGDIT-UHFFFAOYSA-N 0 0 183.236 0.528 20 30 ACEDRN C[C@H](C#N)Sc1ncc(CO)n1C 85217684 343641810 /nfs/dbraw/zinc/64/18/10/343641810.db2.gz LZMANMYLEFROOK-ZCFIWIBFSA-N 0 0 197.263 0.917 20 30 ACEDRN C[C@@H](C#N)Sc1ncc(CO)n1C 85217682 343641918 /nfs/dbraw/zinc/64/19/18/343641918.db2.gz LZMANMYLEFROOK-LURJTMIESA-N 0 0 197.263 0.917 20 30 ACEDRN COCC(C)(C)/C(N)=N/O 88320193 343670607 /nfs/dbraw/zinc/67/06/07/343670607.db2.gz KFRHKFVTCUJEJW-UHFFFAOYSA-N 0 0 146.190 0.405 20 30 ACEDRN Cc1ccncc1C#CCO 85441836 343644129 /nfs/dbraw/zinc/64/41/29/343644129.db2.gz DSSOCQLRSQDVNS-UHFFFAOYSA-N 0 0 147.177 0.734 20 30 ACEDRN COC[C@@H](C)N1CCO[C@H](C#N)C1 85696981 343645935 /nfs/dbraw/zinc/64/59/35/343645935.db2.gz FLDITQQQSQPFEL-RKDXNWHRSA-N 0 0 184.239 0.246 20 30 ACEDRN COC[C@H](C)N1CCO[C@H](C#N)C1 85696979 343646290 /nfs/dbraw/zinc/64/62/90/343646290.db2.gz FLDITQQQSQPFEL-DTWKUNHWSA-N 0 0 184.239 0.246 20 30 ACEDRN N#CCNC(=O)c1ccncc1Cl 85704189 343646554 /nfs/dbraw/zinc/64/65/54/343646554.db2.gz GPOGOFLGRQFWQL-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN CC[C@H](CC#N)NC(=O)N(C)C 85956384 343648073 /nfs/dbraw/zinc/64/80/73/343648073.db2.gz DKMNOKAXGGCPIK-SSDOTTSWSA-N 0 0 169.228 0.950 20 30 ACEDRN COCCN(CCC#N)C(=O)N(C)C 85956395 343648079 /nfs/dbraw/zinc/64/80/79/343648079.db2.gz KLSJLZFALYOVIH-UHFFFAOYSA-N 0 0 199.254 0.530 20 30 ACEDRN CCN(C)C(=O)NC[C@@H](C)C#N 85966245 343648118 /nfs/dbraw/zinc/64/81/18/343648118.db2.gz AATWRJPEBRKOHF-ZETCQYMHSA-N 0 0 169.228 0.807 20 30 ACEDRN CN(C)C(=O)NCCCC#N 85956379 343648144 /nfs/dbraw/zinc/64/81/44/343648144.db2.gz JDFHZGDJVVBEGC-UHFFFAOYSA-N 0 0 155.201 0.561 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)N(C)C 85956393 343648146 /nfs/dbraw/zinc/64/81/46/343648146.db2.gz FFUAKMXYGIDEFH-ZETCQYMHSA-N 0 0 169.228 0.902 20 30 ACEDRN CCN(C)C(=O)N[C@H](C)CC#N 85966215 343648220 /nfs/dbraw/zinc/64/82/20/343648220.db2.gz CWYNINAPRVNJQO-SSDOTTSWSA-N 0 0 169.228 0.950 20 30 ACEDRN CCN(C)C(=O)N[C@@H](C)CC#N 85966209 343648246 /nfs/dbraw/zinc/64/82/46/343648246.db2.gz CWYNINAPRVNJQO-ZETCQYMHSA-N 0 0 169.228 0.950 20 30 ACEDRN CCN(C)C(=O)NC[C@H](C)C#N 85966249 343648248 /nfs/dbraw/zinc/64/82/48/343648248.db2.gz AATWRJPEBRKOHF-SSDOTTSWSA-N 0 0 169.228 0.807 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)N(C)C 85956394 343648264 /nfs/dbraw/zinc/64/82/64/343648264.db2.gz FFUAKMXYGIDEFH-SSDOTTSWSA-N 0 0 169.228 0.902 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)N(C)C 85956382 343648274 /nfs/dbraw/zinc/64/82/74/343648274.db2.gz DKMNOKAXGGCPIK-ZETCQYMHSA-N 0 0 169.228 0.950 20 30 ACEDRN CCN(C)C(=O)NCCCC#N 85966219 343648278 /nfs/dbraw/zinc/64/82/78/343648278.db2.gz UOCLEZNIIMSCJR-UHFFFAOYSA-N 0 0 169.228 0.951 20 30 ACEDRN CC(C)(O)CCn1cnc(C#N)n1 86004135 343648615 /nfs/dbraw/zinc/64/86/15/343648615.db2.gz GMWHTUOHBLWABR-UHFFFAOYSA-N 0 0 180.211 0.311 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CCCCO 86087056 343649155 /nfs/dbraw/zinc/64/91/55/343649155.db2.gz URJZPIPSOQZOLW-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CCN(CCC#N)C(=O)CCCCO 86086955 343649225 /nfs/dbraw/zinc/64/92/25/343649225.db2.gz VYUVUOAIZNUZJZ-UHFFFAOYSA-N 0 0 198.266 0.911 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)CCCCO 86086951 343649277 /nfs/dbraw/zinc/64/92/77/343649277.db2.gz CFWTXFFJWDKCTC-VIFPVBQESA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CCCCO 86087057 343649333 /nfs/dbraw/zinc/64/93/33/343649333.db2.gz URJZPIPSOQZOLW-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)CCCCO 86086950 343649337 /nfs/dbraw/zinc/64/93/37/343649337.db2.gz CFWTXFFJWDKCTC-SECBINFHSA-N 0 0 198.266 0.767 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)CCCCO 86087118 343649462 /nfs/dbraw/zinc/64/94/62/343649462.db2.gz PWKKGTNZEGTANG-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)CCCCO 86087119 343649492 /nfs/dbraw/zinc/64/94/92/343649492.db2.gz PWKKGTNZEGTANG-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN CN(CC(C)(C)O)C(=O)C(C)(C)C#N 86158515 343649688 /nfs/dbraw/zinc/64/96/88/343649688.db2.gz ZWALIHDSBCJKMC-UHFFFAOYSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](CO)C(C)C 86125842 343649737 /nfs/dbraw/zinc/64/97/37/343649737.db2.gz BVDBXQIKRRMSTE-DTWKUNHWSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@@H](CO)NC(=O)C(C)(C)C#N 86125834 343649892 /nfs/dbraw/zinc/64/98/92/343649892.db2.gz PTQNRLAYGBHERL-MRVPVSSYSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](CO)C(C)C 86125845 343650031 /nfs/dbraw/zinc/65/00/31/343650031.db2.gz BVDBXQIKRRMSTE-RKDXNWHRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@@H](CO)NC(=O)CC#N 86125830 343650039 /nfs/dbraw/zinc/65/00/39/343650039.db2.gz VMRUSXFUTBGMSZ-SSDOTTSWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC(C)[C@@H](CO)NCC#N 86124080 343650044 /nfs/dbraw/zinc/65/00/44/343650044.db2.gz QYVJUGMQTIKJKM-SSDOTTSWSA-N 0 0 142.202 0.116 20 30 ACEDRN CC(C)[C@@H](CO)NC(=O)[C@@H](C)C#N 86125848 343650115 /nfs/dbraw/zinc/65/01/15/343650115.db2.gz XJKHNHKVILVFJA-JGVFFNPUSA-N 0 0 184.239 0.279 20 30 ACEDRN CC(C)[C@@H](CO)NC(=O)[C@H](C)C#N 86125858 343650120 /nfs/dbraw/zinc/65/01/20/343650120.db2.gz XJKHNHKVILVFJA-HTQZYQBOSA-N 0 0 184.239 0.279 20 30 ACEDRN CN(CC#N)CCC(C)(C)O 86236382 343650280 /nfs/dbraw/zinc/65/02/80/343650280.db2.gz VJTBABAVMFZNQJ-UHFFFAOYSA-N 0 0 156.229 0.603 20 30 ACEDRN CN(CCC#N)CCC(C)(C)O 86233848 343650470 /nfs/dbraw/zinc/65/04/70/343650470.db2.gz ZBDNOXAHRMIBFJ-UHFFFAOYSA-N 0 0 170.256 0.993 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CC(C)(C)O 86275411 343650877 /nfs/dbraw/zinc/65/08/77/343650877.db2.gz ZRXBETRMVWZZDY-SSDOTTSWSA-N 0 0 184.239 0.375 20 30 ACEDRN CCN(CC(C)(C)O)C(=O)[C@@H](C)C#N 86275415 343650908 /nfs/dbraw/zinc/65/09/08/343650908.db2.gz HYIOMXBAHSEAKK-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN CCN(CC(C)(C)O)C(=O)[C@H](C)C#N 86275416 343650921 /nfs/dbraw/zinc/65/09/21/343650921.db2.gz HYIOMXBAHSEAKK-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CC(C)(C)O 86275410 343650997 /nfs/dbraw/zinc/65/09/97/343650997.db2.gz ZRXBETRMVWZZDY-ZETCQYMHSA-N 0 0 184.239 0.375 20 30 ACEDRN CN(CC(C)(C)O)C(=O)CC#N 86275412 343651015 /nfs/dbraw/zinc/65/10/15/343651015.db2.gz GXGLXYPWTRHICI-UHFFFAOYSA-N 0 0 170.212 0.129 20 30 ACEDRN CCN(CC(C)(C)O)C(=O)CC#N 86275417 343651092 /nfs/dbraw/zinc/65/10/92/343651092.db2.gz FKALQKIPIDRTIU-UHFFFAOYSA-N 0 0 184.239 0.519 20 30 ACEDRN COCCC(=O)Nc1n[nH]cc1C#N 86456191 343652033 /nfs/dbraw/zinc/65/20/33/343652033.db2.gz GZTNHMVTHOVYFJ-UHFFFAOYSA-N 0 0 194.194 0.256 20 30 ACEDRN C#CC[NH+]1CCC(CC(=O)[O-])CC1 86573341 343652810 /nfs/dbraw/zinc/65/28/10/343652810.db2.gz WDMIAPFJNFTJGX-UHFFFAOYSA-N 0 0 181.235 0.806 20 30 ACEDRN CC(C)(O)CCN1CCO[C@H](C#N)C1 86655517 343652915 /nfs/dbraw/zinc/65/29/15/343652915.db2.gz RCMRFLLIFCPZRB-SECBINFHSA-N 0 0 198.266 0.372 20 30 ACEDRN CC(C)(O)CCN1CCO[C@@H](C#N)C1 86655518 343652933 /nfs/dbraw/zinc/65/29/33/343652933.db2.gz RCMRFLLIFCPZRB-VIFPVBQESA-N 0 0 198.266 0.372 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1C 86757564 343654382 /nfs/dbraw/zinc/65/43/82/343654382.db2.gz PDJIQZOVFPVRIM-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)NCC#N 86757540 343654451 /nfs/dbraw/zinc/65/44/51/343654451.db2.gz PUPKQEJZTMUDER-NKWVEPMBSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)NCC#N 86757544 343654454 /nfs/dbraw/zinc/65/44/54/343654454.db2.gz PUPKQEJZTMUDER-BQBZGAKWSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)NCC#N 86757542 343654458 /nfs/dbraw/zinc/65/44/58/343654458.db2.gz PUPKQEJZTMUDER-RQJHMYQMSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCO[C@H]1C 86757560 343654462 /nfs/dbraw/zinc/65/44/62/343654462.db2.gz YIZLZWLTDWBQAO-FXQIFTODSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)NC(C)(C)C#N 86757554 343654470 /nfs/dbraw/zinc/65/44/70/343654470.db2.gz BMELVENVPAYECE-YUMQZZPRSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)N(C)[C@@H](C)C#N 86757596 343654479 /nfs/dbraw/zinc/65/44/79/343654479.db2.gz ZVRPASDBCYPSCA-CIUDSAMLSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)NC(C)(C)C#N 86757552 343654517 /nfs/dbraw/zinc/65/45/17/343654517.db2.gz BMELVENVPAYECE-SFYZADRCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCO[C@H]1C 86757557 343654564 /nfs/dbraw/zinc/65/45/64/343654564.db2.gz YIZLZWLTDWBQAO-BIIVOSGPSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)NCCCC#N 86757612 343654568 /nfs/dbraw/zinc/65/45/68/343654568.db2.gz GDFWJDOYBMOEDD-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCO[C@@H]1C 86757568 343654590 /nfs/dbraw/zinc/65/45/90/343654590.db2.gz PDJIQZOVFPVRIM-VGMNWLOBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1C 86757556 343654614 /nfs/dbraw/zinc/65/46/14/343654614.db2.gz YIZLZWLTDWBQAO-XLPZGREQSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)NC(C)(C)C#N 86757546 343654710 /nfs/dbraw/zinc/65/47/10/343654710.db2.gz BMELVENVPAYECE-HTQZYQBOSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)NCC#N 86757538 343654714 /nfs/dbraw/zinc/65/47/14/343654714.db2.gz PUPKQEJZTMUDER-RNFRBKRXSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)NCCCC#N 86757606 343654736 /nfs/dbraw/zinc/65/47/36/343654736.db2.gz GDFWJDOYBMOEDD-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)N(C)[C@@H](C)C#N 86757592 343654762 /nfs/dbraw/zinc/65/47/62/343654762.db2.gz ZVRPASDBCYPSCA-XHNCKOQMSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCO[C@@H]1C 86757559 343654790 /nfs/dbraw/zinc/65/47/90/343654790.db2.gz YIZLZWLTDWBQAO-RNJXMRFFSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)NC(C)(C)C#N 86757549 343654822 /nfs/dbraw/zinc/65/48/22/343654822.db2.gz BMELVENVPAYECE-JGVFFNPUSA-N 0 0 196.250 0.830 20 30 ACEDRN Cn1cc(NCCC#N)cn1 86778941 343655326 /nfs/dbraw/zinc/65/53/26/343655326.db2.gz WLEAZNSCPGHPFP-UHFFFAOYSA-N 0 0 150.185 0.746 20 30 ACEDRN COC[C@@H](C)CC(=O)NCC#N 87263054 343659282 /nfs/dbraw/zinc/65/92/82/343659282.db2.gz QHTOMESHUYHBDA-ZETCQYMHSA-N 0 0 170.212 0.299 20 30 ACEDRN COC[C@@H](C)CC(=O)NC[C@@H](C)C#N 87263084 343659293 /nfs/dbraw/zinc/65/92/93/343659293.db2.gz JBUZDFBAQUCRSZ-IUCAKERBSA-N 0 0 198.266 0.935 20 30 ACEDRN COC[C@H](C)CC(=O)NCC#N 87263055 343659315 /nfs/dbraw/zinc/65/93/15/343659315.db2.gz QHTOMESHUYHBDA-SSDOTTSWSA-N 0 0 170.212 0.299 20 30 ACEDRN N#Cc1cncc(C#CCCO)c1 87282121 343659340 /nfs/dbraw/zinc/65/93/40/343659340.db2.gz JEWMSPANHPIXSE-UHFFFAOYSA-N 0 0 172.187 0.687 20 30 ACEDRN COC[C@H](C)CC(=O)N[C@@H](C)C#N 87263035 343659356 /nfs/dbraw/zinc/65/93/56/343659356.db2.gz UFAMSVJIVCMFTI-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN COC[C@H](C)CC(=O)NC[C@H](C)C#N 87263087 343659426 /nfs/dbraw/zinc/65/94/26/343659426.db2.gz JBUZDFBAQUCRSZ-RKDXNWHRSA-N 0 0 198.266 0.935 20 30 ACEDRN COC[C@@H](C)CC(=O)N(C)CC#N 87263050 343659440 /nfs/dbraw/zinc/65/94/40/343659440.db2.gz LEZQEBOEEVFYDN-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN COC[C@@H](C)CC(=O)NC[C@H](C)C#N 87263086 343659450 /nfs/dbraw/zinc/65/94/50/343659450.db2.gz JBUZDFBAQUCRSZ-DTWKUNHWSA-N 0 0 198.266 0.935 20 30 ACEDRN N#CCCCNC(=O)N[C@@H]1CCOC1 87312219 343659469 /nfs/dbraw/zinc/65/94/69/343659469.db2.gz YQXWUVYPINELKU-MRVPVSSYSA-N 0 0 197.238 0.378 20 30 ACEDRN COC[C@H](C)CC(=O)N(C)CC#N 87263051 343659531 /nfs/dbraw/zinc/65/95/31/343659531.db2.gz LEZQEBOEEVFYDN-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN COC[C@H](C)CC(=O)NC[C@@H](C)C#N 87263085 343659534 /nfs/dbraw/zinc/65/95/34/343659534.db2.gz JBUZDFBAQUCRSZ-BDAKNGLRSA-N 0 0 198.266 0.935 20 30 ACEDRN COC[C@@H](C)CC(=O)N[C@@H](C)C#N 87263034 343659555 /nfs/dbraw/zinc/65/95/55/343659555.db2.gz UFAMSVJIVCMFTI-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N[C@@H]1CCOC1 87312234 343659878 /nfs/dbraw/zinc/65/98/78/343659878.db2.gz XVECPKISIOZNQY-JGVFFNPUSA-N 0 0 197.238 0.234 20 30 ACEDRN C[C@H](C#N)CNC(=O)N[C@@H]1CCOC1 87312232 343660016 /nfs/dbraw/zinc/66/00/16/343660016.db2.gz XVECPKISIOZNQY-HTQZYQBOSA-N 0 0 197.238 0.234 20 30 ACEDRN COCCCC(=O)NCCCC#N 87421367 343660623 /nfs/dbraw/zinc/66/06/23/343660623.db2.gz BIOSOUJDCJUNPR-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)c1nnc[nH]1 87443993 343661136 /nfs/dbraw/zinc/66/11/36/343661136.db2.gz UFTYQISXZSQFOT-LURJTMIESA-N 0 0 193.210 0.227 20 30 ACEDRN CC[C@H](CC#N)NC(=O)c1nnc[nH]1 87443995 343661243 /nfs/dbraw/zinc/66/12/43/343661243.db2.gz UFTYQISXZSQFOT-ZCFIWIBFSA-N 0 0 193.210 0.227 20 30 ACEDRN CCN(CCC#N)C(=O)c1nc[nH]n1 87442621 343661381 /nfs/dbraw/zinc/66/13/81/343661381.db2.gz PLYAXRFNPYHSIT-UHFFFAOYSA-N 0 0 193.210 0.180 20 30 ACEDRN C[C@@H](CO)CNC(=O)C1(C#N)CCC1 87671805 343663266 /nfs/dbraw/zinc/66/32/66/343663266.db2.gz OWRSMEVBVIYLQS-MRVPVSSYSA-N 0 0 196.250 0.425 20 30 ACEDRN N#CC1(C(=O)N2CC[C@H](O)C2)CCC1 87671747 343663296 /nfs/dbraw/zinc/66/32/96/343663296.db2.gz APRJMMWIZURGFI-QMMMGPOBSA-N 0 0 194.234 0.273 20 30 ACEDRN CC1CC(C#N)(C(=O)N[C@H](C)CO)C1 87671761 343663226 /nfs/dbraw/zinc/66/32/26/343663226.db2.gz FLOTUWUVMBXHLS-CCNFQMFXSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H](CO)NC(=O)C1(C#N)CCC1 87671759 343663233 /nfs/dbraw/zinc/66/32/33/343663233.db2.gz FVCMWPVCALKGEY-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@H](CO)CNC(=O)C1(C#N)CCC1 87671804 343663245 /nfs/dbraw/zinc/66/32/45/343663245.db2.gz OWRSMEVBVIYLQS-QMMMGPOBSA-N 0 0 196.250 0.425 20 30 ACEDRN N#CC1(C(=O)N2CC[C@@H](O)C2)CCC1 87671748 343663251 /nfs/dbraw/zinc/66/32/51/343663251.db2.gz APRJMMWIZURGFI-MRVPVSSYSA-N 0 0 194.234 0.273 20 30 ACEDRN CC1CC(C#N)(C(=O)NCCCO)C1 87671733 343663257 /nfs/dbraw/zinc/66/32/57/343663257.db2.gz BBWJZHLDMDDMPN-UHFFFAOYSA-N 0 0 196.250 0.425 20 30 ACEDRN CC1CC(C#N)(C(=O)NCCO)C1 87671669 343663324 /nfs/dbraw/zinc/66/33/24/343663324.db2.gz ANHBXXMQASJPGW-UHFFFAOYSA-N 0 0 182.223 0.035 20 30 ACEDRN CN(CCO)C(=O)C1(C#N)CCC1 87671657 343663384 /nfs/dbraw/zinc/66/33/84/343663384.db2.gz SEHAAAQWCZRDQK-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN CC1CC(C#N)(C(=O)N[C@@H](C)CO)C1 87671760 343663451 /nfs/dbraw/zinc/66/34/51/343663451.db2.gz FLOTUWUVMBXHLS-ZCUBBSJVSA-N 0 0 196.250 0.423 20 30 ACEDRN N#CC1(C(=O)NCCCO)CCC1 87671732 343663476 /nfs/dbraw/zinc/66/34/76/343663476.db2.gz KTKMAAPAWRLYHB-UHFFFAOYSA-N 0 0 182.223 0.179 20 30 ACEDRN CCN(CCO)C(=O)C1(C#N)CCC1 87671660 343663525 /nfs/dbraw/zinc/66/35/25/343663525.db2.gz FTVLQAXCQUPADY-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN C[C@@H](CO)NC(=O)C1(C#N)CCC1 87671758 343663584 /nfs/dbraw/zinc/66/35/84/343663584.db2.gz FVCMWPVCALKGEY-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN CC1CC(C#N)(C(=O)N(C)CCO)C1 87671658 343663593 /nfs/dbraw/zinc/66/35/93/343663593.db2.gz ROCGZIWJGPDHJP-UHFFFAOYSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CCOC1 87786212 343664367 /nfs/dbraw/zinc/66/43/67/343664367.db2.gz XZKPHWPTUDBWAE-BQBZGAKWSA-N 0 0 168.196 0.051 20 30 ACEDRN N#CC1(C(=O)N[C@H]2CCOC2)CCC1 87786247 343664379 /nfs/dbraw/zinc/66/43/79/343664379.db2.gz RSDKRNTURULSNI-QMMMGPOBSA-N 0 0 194.234 0.585 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@@H]1CCOC1 87786197 343664386 /nfs/dbraw/zinc/66/43/86/343664386.db2.gz FPKXVBKYXVKRJE-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN CC1(O)CCN(CCC#N)CC1 87781088 343664419 /nfs/dbraw/zinc/66/44/19/343664419.db2.gz IBSVJEWXCFZYJN-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CCOC1 87786213 343664431 /nfs/dbraw/zinc/66/44/31/343664431.db2.gz XZKPHWPTUDBWAE-RQJHMYQMSA-N 0 0 168.196 0.051 20 30 ACEDRN N#Cc1nccnc1N[C@H]1CCOC1 87786293 343664439 /nfs/dbraw/zinc/66/44/39/343664439.db2.gz OEGIHRMHWRWQFQ-ZETCQYMHSA-N 0 0 190.206 0.549 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H]1CCOC1 87786200 343664454 /nfs/dbraw/zinc/66/44/54/343664454.db2.gz FPKXVBKYXVKRJE-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCOC1 87786210 343664463 /nfs/dbraw/zinc/66/44/63/343664463.db2.gz XZKPHWPTUDBWAE-NKWVEPMBSA-N 0 0 168.196 0.051 20 30 ACEDRN N#CC1(C(=O)N[C@@H]2CCOC2)CCC1 87786245 343664467 /nfs/dbraw/zinc/66/44/67/343664467.db2.gz RSDKRNTURULSNI-MRVPVSSYSA-N 0 0 194.234 0.585 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1CCOC1 87786230 343664475 /nfs/dbraw/zinc/66/44/75/343664475.db2.gz VATPIQLNSOKIBT-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H]1CCOC1 87786227 343664505 /nfs/dbraw/zinc/66/45/05/343664505.db2.gz VATPIQLNSOKIBT-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CCOC1 87786211 343664507 /nfs/dbraw/zinc/66/45/07/343664507.db2.gz XZKPHWPTUDBWAE-RNFRBKRXSA-N 0 0 168.196 0.051 20 30 ACEDRN N#Cc1nccnc1N[C@@H]1CCOC1 87786291 343664585 /nfs/dbraw/zinc/66/45/85/343664585.db2.gz OEGIHRMHWRWQFQ-SSDOTTSWSA-N 0 0 190.206 0.549 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H]1CCOC1 87786232 343664588 /nfs/dbraw/zinc/66/45/88/343664588.db2.gz VATPIQLNSOKIBT-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 87791039 343665101 /nfs/dbraw/zinc/66/51/01/343665101.db2.gz YYJUZEJWGSUBRR-PRJMDXOYSA-N 0 0 180.207 0.336 20 30 ACEDRN C[C@H]1CC[C@@H](C(=O)NCC#N)O1 87921898 343665552 /nfs/dbraw/zinc/66/55/52/343665552.db2.gz FYYIYRALRZUAJU-BQBZGAKWSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@H]1CC[C@H](C(=O)NCC#N)O1 87921896 343665598 /nfs/dbraw/zinc/66/55/98/343665598.db2.gz FYYIYRALRZUAJU-NKWVEPMBSA-N 0 0 168.196 0.194 20 30 ACEDRN CCOCCN(C)C(=O)[C@@H](C)C#N 87977513 343665998 /nfs/dbraw/zinc/66/59/98/343665998.db2.gz KGKCXUXXGXRFBO-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CCOCCN(C)C(=O)CC#N 87977505 343666029 /nfs/dbraw/zinc/66/60/29/343666029.db2.gz LIFNIOHAXUQVGF-UHFFFAOYSA-N 0 0 170.212 0.395 20 30 ACEDRN CCOCCN(C)C(=O)[C@H](C)C#N 87977514 343666271 /nfs/dbraw/zinc/66/62/71/343666271.db2.gz KGKCXUXXGXRFBO-MRVPVSSYSA-N 0 0 184.239 0.641 20 30 ACEDRN N#Cc1ncn(CCCF)n1 88026956 343666601 /nfs/dbraw/zinc/66/66/01/343666601.db2.gz JBBBCHLZNIBZPN-UHFFFAOYSA-N 0 0 154.148 0.509 20 30 ACEDRN CC(C)(C#N)NC(=O)C[C@H]1CCCO1 88046651 343666760 /nfs/dbraw/zinc/66/67/60/343666760.db2.gz DWQLHCVKHIDGFL-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(C)(C#N)NC(=O)C[C@@H]1CCCO1 88046650 343666707 /nfs/dbraw/zinc/66/67/07/343666707.db2.gz DWQLHCVKHIDGFL-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](C#N)CNCc1ccon1 88053663 343667479 /nfs/dbraw/zinc/66/74/79/343667479.db2.gz MLTBTRFASFOCEK-SSDOTTSWSA-N 0 0 165.196 0.924 20 30 ACEDRN C[C@@H](C#N)CNCc1ccon1 88053666 343667603 /nfs/dbraw/zinc/66/76/03/343667603.db2.gz MLTBTRFASFOCEK-ZETCQYMHSA-N 0 0 165.196 0.924 20 30 ACEDRN C[C@H]1CO[C@@H](CO)CN1CCCC#N 88092345 343667760 /nfs/dbraw/zinc/66/77/60/343667760.db2.gz UQVONXXXAKEIME-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H]1CO[C@@H](CO)CN1CCCC#N 88092344 343668022 /nfs/dbraw/zinc/66/80/22/343668022.db2.gz UQVONXXXAKEIME-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H]1CO[C@H](CO)CN1CCCC#N 88092343 343668085 /nfs/dbraw/zinc/66/80/85/343668085.db2.gz UQVONXXXAKEIME-UWVGGRQHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H]1CO[C@H](CO)CN1CCCC#N 88092342 343668127 /nfs/dbraw/zinc/66/81/27/343668127.db2.gz UQVONXXXAKEIME-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN CN(CCC#N)C(=O)C[C@@H]1CCCO1 88242919 343669213 /nfs/dbraw/zinc/66/92/13/343669213.db2.gz PYFNPJYNVCFTCT-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CN(CCC#N)C(=O)C[C@H]1CCCO1 88242920 343669377 /nfs/dbraw/zinc/66/93/77/343669377.db2.gz PYFNPJYNVCFTCT-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN COCCCC(=O)NC(C)(C)C#N 88300731 343670423 /nfs/dbraw/zinc/67/04/23/343670423.db2.gz PWMHTVOFTGADES-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN C=CCN(CC=C)C(=O)c1cn[nH]n1 88383541 343670846 /nfs/dbraw/zinc/67/08/46/343670846.db2.gz FXOBXBXXTWJYGF-UHFFFAOYSA-N 0 0 192.222 0.619 20 30 ACEDRN C=C(C)CN(CC)C(=O)c1cn[nH]n1 88353697 343670957 /nfs/dbraw/zinc/67/09/57/343670957.db2.gz NOWMHMMLQGAPGT-UHFFFAOYSA-N 0 0 194.238 0.843 20 30 ACEDRN C[C@@H](CO)CNc1ncccc1C#N 88389820 343671589 /nfs/dbraw/zinc/67/15/89/343671589.db2.gz QEWRGJXQGHKDMP-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)N(C)C 88389989 343671724 /nfs/dbraw/zinc/67/17/24/343671724.db2.gz YETOLHXWJRKXBH-SSDOTTSWSA-N 0 0 169.228 0.759 20 30 ACEDRN CCN(CCC#N)C(=O)N(C)C 88442225 343671754 /nfs/dbraw/zinc/67/17/54/343671754.db2.gz ZXRHTTIHFQUMFO-UHFFFAOYSA-N 0 0 169.228 0.904 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)N(C)C 88389991 343671835 /nfs/dbraw/zinc/67/18/35/343671835.db2.gz YETOLHXWJRKXBH-ZETCQYMHSA-N 0 0 169.228 0.759 20 30 ACEDRN C[C@H](C#N)CN(C)[C@@H](C)C(=O)N(C)C 88442380 343671836 /nfs/dbraw/zinc/67/18/36/343671836.db2.gz YYMNCOAWYYNGNG-BDAKNGLRSA-N 0 0 197.282 0.555 20 30 ACEDRN C[C@@H](CO)CNc1ccc(C#N)cn1 88389655 343671890 /nfs/dbraw/zinc/67/18/90/343671890.db2.gz BWROOEFUAIHXMQ-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@H](CO)CNc1ccc(C#N)cn1 88389652 343671913 /nfs/dbraw/zinc/67/19/13/343671913.db2.gz BWROOEFUAIHXMQ-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN CC#CCn1cnc(C(=O)OC)n1 90825007 343676930 /nfs/dbraw/zinc/67/69/30/343676930.db2.gz KXUQOUMKNQDYEO-UHFFFAOYSA-N 0 0 179.179 0.088 20 30 ACEDRN Cc1nc(C)c(C(=O)N[C@@H](C)C#N)o1 92130537 343678362 /nfs/dbraw/zinc/67/83/62/343678362.db2.gz WJRSBIRWFCIVGR-YFKPBYRVSA-N 0 0 193.206 0.933 20 30 ACEDRN Cc1ncoc1C(=O)NC[C@H](C)C#N 93232587 343678457 /nfs/dbraw/zinc/67/84/57/343678457.db2.gz XOMNMJVZGWWWOG-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN Cc1ncoc1C(=O)NC[C@@H](C)C#N 93232586 343678468 /nfs/dbraw/zinc/67/84/68/343678468.db2.gz XOMNMJVZGWWWOG-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN CCN(CC#N)C(=O)c1ocnc1C 93232553 343678741 /nfs/dbraw/zinc/67/87/41/343678741.db2.gz XHCHUYWSSJQCTC-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN CNC(=O)CCCS 95347841 343683024 /nfs/dbraw/zinc/68/30/24/343683024.db2.gz IBXUUHQMQWBEMC-UHFFFAOYSA-N 0 0 133.216 0.442 20 30 in-vitro ACEDRN CN(C)C(=O)c1cc(O)cc(C#N)c1 95711435 343685903 /nfs/dbraw/zinc/68/59/03/343685903.db2.gz CLQQUNHQKXOBKG-UHFFFAOYSA-N 0 0 190.202 0.966 20 30 ACEDRN CNC(=O)c1ccc(C#N)c(O)c1 95712253 343685965 /nfs/dbraw/zinc/68/59/65/343685965.db2.gz SVWXDASEXJRCAC-UHFFFAOYSA-N 0 0 176.175 0.623 20 30 ACEDRN CNC(=O)c1cc(O)cc(C#N)c1 95712129 343686061 /nfs/dbraw/zinc/68/60/61/343686061.db2.gz KEEPMFKOLIVFMT-UHFFFAOYSA-N 0 0 176.175 0.623 20 30 ACEDRN Cc1cc(C#N)ccc1C(N)=O 95830506 343688057 /nfs/dbraw/zinc/68/80/57/343688057.db2.gz CEBPBELRNHBPSH-UHFFFAOYSA-N 0 0 160.176 0.966 20 30 ACEDRN Nc1ccc(C#CCO)cn1 95922839 343690346 /nfs/dbraw/zinc/69/03/46/343690346.db2.gz GEHUJXQXJINFCZ-UHFFFAOYSA-N 0 0 148.165 0.008 20 30 ACEDRN CNS(=O)(=O)CCCCC#N 96168502 343695089 /nfs/dbraw/zinc/69/50/89/343695089.db2.gz IYQKBXNQIFBHNI-UHFFFAOYSA-N 0 0 176.241 0.229 20 30 ACEDRN COCC1(C=O)CC1 96306732 343695689 /nfs/dbraw/zinc/69/56/89/343695689.db2.gz GDYUGWFFKOKCFC-UHFFFAOYSA-N 0 0 114.144 0.612 20 30 ACEDRN C=CCCS(=O)(=O)N1CCCC1 96658749 343700155 /nfs/dbraw/zinc/70/01/55/343700155.db2.gz RMOCSNSDJZJVQT-UHFFFAOYSA-N 0 0 189.280 0.988 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCCN1C(C)=O 96645065 343700164 /nfs/dbraw/zinc/70/01/64/343700164.db2.gz QMHLWBJOIREPQH-VIFPVBQESA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)N1CCOC[C@H]1C 96720431 343700168 /nfs/dbraw/zinc/70/01/68/343700168.db2.gz POZUDRBFAZCVPS-MRVPVSSYSA-N 0 0 184.239 0.603 20 30 ACEDRN C=CCNC(=O)N1CCO[C@H](C)C1 96720548 343700271 /nfs/dbraw/zinc/70/02/71/343700271.db2.gz IMWZALQBTWMTDZ-MRVPVSSYSA-N 0 0 184.239 0.603 20 30 ACEDRN C[C@H](CCO)Nc1nccnc1C#N 96810410 343700750 /nfs/dbraw/zinc/70/07/50/343700750.db2.gz JWPBZWIRFQQDOR-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN C=CCNC(=O)N1CCOC(C)(C)C1 96720569 343700832 /nfs/dbraw/zinc/70/08/32/343700832.db2.gz BJQRZCYUKPBEQP-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCN1CCO[C@@H](C(=O)OC)C1 96832889 343701331 /nfs/dbraw/zinc/70/13/31/343701331.db2.gz POMZMAOYSIQBPT-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCCN1CCO[C@H](C(=O)OC)C1 96832888 343701495 /nfs/dbraw/zinc/70/14/95/343701495.db2.gz POMZMAOYSIQBPT-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN Cc1nc(C)c(C(=O)NCC#N)o1 97050876 343701990 /nfs/dbraw/zinc/70/19/90/343701990.db2.gz KYYHZHRCKLBLHF-UHFFFAOYSA-N 0 0 179.179 0.545 20 30 ACEDRN C[C@H](O[C@H]1CCCCO1)/C(N)=N/O 97150285 343702085 /nfs/dbraw/zinc/70/20/85/343702085.db2.gz MDKOTUWKLFDRFV-BQBZGAKWSA-N 0 0 188.227 0.665 20 30 ACEDRN CNC(=O)NCc1cccc(C#N)c1 96955651 343702101 /nfs/dbraw/zinc/70/21/01/343702101.db2.gz HFZSIEKZRJHXLC-UHFFFAOYSA-N 0 0 189.218 0.987 20 30 ACEDRN CC(C)(C#N)C(=O)NCC(F)F 97996661 343704002 /nfs/dbraw/zinc/70/40/02/343704002.db2.gz DQUXWSUTAVIWBI-UHFFFAOYSA-N 0 0 176.166 0.917 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(F)F 98018166 343704703 /nfs/dbraw/zinc/70/47/03/343704703.db2.gz SSAWRIHNRYLUMM-BYPYZUCNSA-N 0 0 162.139 0.527 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(F)F 98018167 343704761 /nfs/dbraw/zinc/70/47/61/343704761.db2.gz SSAWRIHNRYLUMM-SCSAIBSYSA-N 0 0 162.139 0.527 20 30 ACEDRN CCC1(CC=O)OCCO1 98179084 343706205 /nfs/dbraw/zinc/70/62/05/343706205.db2.gz RSBUECUWOUTIPA-UHFFFAOYSA-N 0 0 144.170 0.729 20 30 ACEDRN CN(C)/C=N/c1oncc1C#N 100082387 343710833 /nfs/dbraw/zinc/71/08/33/343710833.db2.gz VCYOYJDOVSIAFQ-WEVVVXLNSA-N 0 0 164.168 0.768 20 30 in-vitro ACEDRN Cc1[nH][nH]c(=O)c1CCC#N 100127759 343711388 /nfs/dbraw/zinc/71/13/88/343711388.db2.gz KSSKQQZLJJREEX-LURJTMIESA-N 0 0 151.169 0.412 20 30 ACEDRN Cc1[nH][nH]c(=O)c1CCC#N 100127755 343711561 /nfs/dbraw/zinc/71/15/61/343711561.db2.gz KSSKQQZLJJREEX-ZCFIWIBFSA-N 0 0 151.169 0.412 20 30 ACEDRN CCCC(=O)N(OC(C)=O)C(C)=O 100159885 343712088 /nfs/dbraw/zinc/71/20/88/343712088.db2.gz JYCXJJBMUVBSOW-UHFFFAOYSA-N 0 0 187.195 0.640 20 30 ACEDRN C[C@H]1CO[C@H](C)CN1CC#N 100319785 343715450 /nfs/dbraw/zinc/71/54/50/343715450.db2.gz PHWVEWLOZABCAS-JGVFFNPUSA-N 0 0 154.213 0.619 20 30 ACEDRN C=C[C@@H]1CNC(=O)O1 104610034 343734050 /nfs/dbraw/zinc/73/40/50/343734050.db2.gz GNZILXAKGXNEAQ-SCSAIBSYSA-N 0 0 113.116 0.281 20 30 ACEDRN C=C[C@H]1CNC(=O)O1 104610039 343734236 /nfs/dbraw/zinc/73/42/36/343734236.db2.gz GNZILXAKGXNEAQ-BYPYZUCNSA-N 0 0 113.116 0.281 20 30 ACEDRN Cc1cc(N)nc(SCC#N)n1 105734709 343737211 /nfs/dbraw/zinc/73/72/11/343737211.db2.gz BYVOUNGYPFUSNQ-UHFFFAOYSA-N 0 0 180.236 0.983 20 30 ACEDRN CCOC(=O)[C@H]1CCCCN1CC#N 105979310 343737667 /nfs/dbraw/zinc/73/76/67/343737667.db2.gz KONAHYKUFSIOCM-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCOC(=O)[C@@H]1CCCCN1CC#N 105979308 343737682 /nfs/dbraw/zinc/73/76/82/343737682.db2.gz KONAHYKUFSIOCM-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN COC(=O)[C@H]1CCCCN1CCC#N 105979946 343737794 /nfs/dbraw/zinc/73/77/94/343737794.db2.gz LARLCENFWRMCSS-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN COC[C@H](NCC#N)C1CC1 116730416 343770769 /nfs/dbraw/zinc/77/07/69/343770769.db2.gz ZCUMBHWLYDNAMV-QMMMGPOBSA-N 0 0 154.213 0.525 20 30 ACEDRN O=C[C@@H]1CCCc2cncn21 107157378 343744964 /nfs/dbraw/zinc/74/49/64/343744964.db2.gz LTEDULZGSONIRK-QMMMGPOBSA-N 0 0 150.181 0.959 20 30 ACEDRN O=C[C@H]1CCCc2cncn21 107157381 343745053 /nfs/dbraw/zinc/74/50/53/343745053.db2.gz LTEDULZGSONIRK-MRVPVSSYSA-N 0 0 150.181 0.959 20 30 ACEDRN CNC(=O)N(C)C[C@@H](C)C#N 107240174 343748164 /nfs/dbraw/zinc/74/81/64/343748164.db2.gz ZLDJTJSYXSITCH-LURJTMIESA-N 0 0 155.201 0.417 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)NC 108881110 343752914 /nfs/dbraw/zinc/75/29/14/343752914.db2.gz GFHARFKHSFWCNZ-ZETCQYMHSA-N 0 0 169.228 0.807 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)NC 108881113 343752924 /nfs/dbraw/zinc/75/29/24/343752924.db2.gz GFHARFKHSFWCNZ-SSDOTTSWSA-N 0 0 169.228 0.807 20 30 ACEDRN C=CCN(CCC#N)CC(=O)OCC 110072263 343753395 /nfs/dbraw/zinc/75/33/95/343753395.db2.gz XTVQENXXZXTZAN-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN CCN(CCC#N)C(=O)NC 109219335 343753448 /nfs/dbraw/zinc/75/34/48/343753448.db2.gz KXFJKBZLEFWQGX-UHFFFAOYSA-N 0 0 155.201 0.561 20 30 ACEDRN CN(CC#N)CCn1ccccc1=O 112466210 343755258 /nfs/dbraw/zinc/75/52/58/343755258.db2.gz QEYCOHFGLIVRQV-UHFFFAOYSA-N 0 0 191.234 0.304 20 30 ACEDRN C=CCN1CCO[C@@H](C(=O)OC)C1 112672023 343755485 /nfs/dbraw/zinc/75/54/85/343755485.db2.gz RKVAUABBXBURBP-MRVPVSSYSA-N 0 0 185.223 0.046 20 30 ACEDRN C=CCN1CCO[C@H](C(=O)OC)C1 112672020 343755713 /nfs/dbraw/zinc/75/57/13/343755713.db2.gz RKVAUABBXBURBP-QMMMGPOBSA-N 0 0 185.223 0.046 20 30 ACEDRN C#CC1(O)CC1 113184701 343757195 /nfs/dbraw/zinc/75/71/95/343757195.db2.gz QPACLFFIDGQFRT-UHFFFAOYSA-N 0 0 82.102 0.145 20 30 ACEDRN C#Cc1cccc(C#N)n1 113244394 343757695 /nfs/dbraw/zinc/75/76/95/343757695.db2.gz NWEPXSWCDFXYIN-UHFFFAOYSA-N 0 0 128.134 0.935 20 30 ACEDRN Cc1cc(C#N)cnc1C(N)=O 113658362 343759654 /nfs/dbraw/zinc/75/96/54/343759654.db2.gz OSCAXCDVRDNCEG-UHFFFAOYSA-N 0 0 161.164 0.361 20 30 ACEDRN C=C[C@@H](O)C(=O)OC(C)C 114684106 343764311 /nfs/dbraw/zinc/76/43/11/343764311.db2.gz JLGFWHVKLZOSBM-ZCFIWIBFSA-N 0 0 144.170 0.485 20 30 ACEDRN C=C[C@H](O)C(=O)OC(C)C 114684105 343764393 /nfs/dbraw/zinc/76/43/93/343764393.db2.gz JLGFWHVKLZOSBM-LURJTMIESA-N 0 0 144.170 0.485 20 30 ACEDRN CCOC(=O)C#CCOC 116405005 343769449 /nfs/dbraw/zinc/76/94/49/343769449.db2.gz QVGLQZSJENDCFJ-UHFFFAOYSA-N 0 0 142.154 0.199 20 30 ACEDRN C=CCC1(CO)COC1 116453613 343769668 /nfs/dbraw/zinc/76/96/68/343769668.db2.gz ZNCGFMCGFIYISZ-UHFFFAOYSA-N 0 0 128.171 0.571 20 30 ACEDRN C#C[C@@](C)(O)c1cnccn1 116555535 343770039 /nfs/dbraw/zinc/77/00/39/343770039.db2.gz IWOPDHMRPATBIB-MRVPVSSYSA-N 0 0 148.165 0.317 20 30 ACEDRN N#Cc1cc(C=O)ccc1-n1cncn1 116659060 343770116 /nfs/dbraw/zinc/77/01/16/343770116.db2.gz DDVOALNPKFRQPQ-UHFFFAOYSA-N 0 0 198.185 0.951 20 30 ACEDRN C#C[C@](C)(O)c1cnccn1 116555538 343770421 /nfs/dbraw/zinc/77/04/21/343770421.db2.gz IWOPDHMRPATBIB-QMMMGPOBSA-N 0 0 148.165 0.317 20 30 ACEDRN COC[C@@H](NCC#N)C1CC1 116730403 343771055 /nfs/dbraw/zinc/77/10/55/343771055.db2.gz ZCUMBHWLYDNAMV-MRVPVSSYSA-N 0 0 154.213 0.525 20 30 ACEDRN CCOC(=O)C#Cc1cnccn1 117090880 343772435 /nfs/dbraw/zinc/77/24/35/343772435.db2.gz WEZNVDNXLOPSMX-UHFFFAOYSA-N 0 0 176.175 0.391 20 30 ACEDRN N#Cc1ncccc1N1CCOCC1 117984535 343773792 /nfs/dbraw/zinc/77/37/92/343773792.db2.gz CWZYJDJWQQMDCL-UHFFFAOYSA-N 0 0 189.218 0.790 20 30 ACEDRN CC1(C)OC[C@@H](CNC(=O)CC#N)O1 118486457 343775521 /nfs/dbraw/zinc/77/55/21/343775521.db2.gz KVQZAYPLLZSLRN-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN Cc1nn(C)cc1CNC[C@@H](C)C#N 122426560 343779182 /nfs/dbraw/zinc/77/91/82/343779182.db2.gz LSOGZPVLEOFPAQ-QMMMGPOBSA-N 0 0 192.266 0.978 20 30 ACEDRN Cc1nn(C)cc1CNC[C@H](C)C#N 122426792 343779197 /nfs/dbraw/zinc/77/91/97/343779197.db2.gz LSOGZPVLEOFPAQ-MRVPVSSYSA-N 0 0 192.266 0.978 20 30 ACEDRN C=CC[C@H](C)NC(=O)CC#N 122490340 343779759 /nfs/dbraw/zinc/77/97/59/343779759.db2.gz KKWIXQKHHOGOOD-ZETCQYMHSA-N 0 0 152.197 0.981 20 30 ACEDRN CS[C@@H](C)CNC(=O)CC#N 122485431 343779799 /nfs/dbraw/zinc/77/97/99/343779799.db2.gz XLIIYIBZIKZTEX-LURJTMIESA-N 0 0 172.253 0.768 20 30 ACEDRN CS[C@H](C)CNC(=O)CC#N 122485709 343779947 /nfs/dbraw/zinc/77/99/47/343779947.db2.gz XLIIYIBZIKZTEX-ZCFIWIBFSA-N 0 0 172.253 0.768 20 30 ACEDRN C[C@H](O)CN(C)c1ccc(C#N)nc1 122459662 343779955 /nfs/dbraw/zinc/77/99/55/343779955.db2.gz LMZWVKGLCUDNOV-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN N#Cc1ccc(N2CC[C@@H](O)C2)cn1 122461923 343779960 /nfs/dbraw/zinc/77/99/60/343779960.db2.gz IFVXBBXRXBQWAM-SNVBAGLBSA-N 0 0 189.218 0.524 20 30 ACEDRN C[C@@H](O)CN(C)c1ccc(C#N)nc1 122459894 343779963 /nfs/dbraw/zinc/77/99/63/343779963.db2.gz LMZWVKGLCUDNOV-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CC#N 122490565 343779978 /nfs/dbraw/zinc/77/99/78/343779978.db2.gz KKWIXQKHHOGOOD-SSDOTTSWSA-N 0 0 152.197 0.981 20 30 ACEDRN N#Cc1ccc(N2CC[C@H](O)C2)cn1 122461727 343780024 /nfs/dbraw/zinc/78/00/24/343780024.db2.gz IFVXBBXRXBQWAM-JTQLQIEISA-N 0 0 189.218 0.524 20 30 ACEDRN C[C@@H](CCO)NC(=O)C(C)(C)C#N 122605277 343780394 /nfs/dbraw/zinc/78/03/94/343780394.db2.gz OFDQYQGBHVMADY-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C=CCNC(=O)Cn1cnc(C)c1C 122802161 343780925 /nfs/dbraw/zinc/78/09/25/343780925.db2.gz FHAYQMQIPBTVNN-UHFFFAOYSA-N 0 0 193.250 0.802 20 30 ACEDRN CN(CCC#N)Cc1ccn(C)n1 123132868 343781792 /nfs/dbraw/zinc/78/17/92/343781792.db2.gz AWVFSVVFZSZQCC-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN C[C@@H](CCO)NC(=O)[C@H](C)C#N 123371098 343782959 /nfs/dbraw/zinc/78/29/59/343782959.db2.gz OBCUIDLOCKXHLA-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)CCO 123370857 343783232 /nfs/dbraw/zinc/78/32/32/343783232.db2.gz OBCUIDLOCKXHLA-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@H](CCO)NC(=O)[C@H](C)C#N 123371330 343783327 /nfs/dbraw/zinc/78/33/27/343783327.db2.gz OBCUIDLOCKXHLA-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@@H](CCO)NC(=O)[C@@H](C)C#N 123370659 343783338 /nfs/dbraw/zinc/78/33/38/343783338.db2.gz OBCUIDLOCKXHLA-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN N#CCCN1CCN2C(=O)CC[C@H]2C1 123462798 343783677 /nfs/dbraw/zinc/78/36/77/343783677.db2.gz MLWBOSZPTJGLFI-VIFPVBQESA-N 0 0 193.250 0.207 20 30 ACEDRN CC[C@H](CCO)NC(=O)CC#N 123509137 343783712 /nfs/dbraw/zinc/78/37/12/343783712.db2.gz JQTTZORVODPGRH-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN CC[C@@H](CCO)NC(=O)CC#N 123508942 343783718 /nfs/dbraw/zinc/78/37/18/343783718.db2.gz JQTTZORVODPGRH-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN N#CCCN1CCN2C(=O)CC[C@@H]2C1 123463050 343783904 /nfs/dbraw/zinc/78/39/04/343783904.db2.gz MLWBOSZPTJGLFI-SECBINFHSA-N 0 0 193.250 0.207 20 30 ACEDRN Cc1ncn(CC(=O)NCC#N)c1C 123478682 343783955 /nfs/dbraw/zinc/78/39/55/343783955.db2.gz CYWLKQXZAVQUOQ-UHFFFAOYSA-N 0 0 192.222 0.140 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1cn[nH]n1 123976170 343784897 /nfs/dbraw/zinc/78/48/97/343784897.db2.gz GLHRDIVMSYPYFK-ZCFIWIBFSA-N 0 0 180.211 0.499 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1cn[nH]n1 123975944 343785277 /nfs/dbraw/zinc/78/52/77/343785277.db2.gz GLHRDIVMSYPYFK-LURJTMIESA-N 0 0 180.211 0.499 20 30 ACEDRN C[C@H](CO)N(C)c1ccnc(C#N)c1 124188558 343785522 /nfs/dbraw/zinc/78/55/22/343785522.db2.gz VFKCUFUDXIPWRO-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C=CC[C@H](C)NS(C)(=O)=O 124103718 343785528 /nfs/dbraw/zinc/78/55/28/343785528.db2.gz JGJQDSGDDYBWDU-LURJTMIESA-N 0 0 163.242 0.500 20 30 ACEDRN C=CC[C@@H](C)NS(=O)(=O)CC 124105748 343785535 /nfs/dbraw/zinc/78/55/35/343785535.db2.gz PISMURGUWAYSGY-SSDOTTSWSA-N 0 0 177.269 0.890 20 30 ACEDRN C=CC[C@H](C)NC(=O)COC 123988987 343785567 /nfs/dbraw/zinc/78/55/67/343785567.db2.gz ZLWUVOMFNUOPOA-ZETCQYMHSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCN(CCO)CC(F)F 124086641 343785684 /nfs/dbraw/zinc/78/56/84/343785684.db2.gz YYRNHFRCAKHWAL-UHFFFAOYSA-N 0 0 165.183 0.732 20 30 ACEDRN C=CCN(CCO)CCC#N 124068902 343785708 /nfs/dbraw/zinc/78/57/08/343785708.db2.gz VNNLMLUEMVCEDG-UHFFFAOYSA-N 0 0 154.213 0.380 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)[C@H](C)CO 124180917 343785739 /nfs/dbraw/zinc/78/57/39/343785739.db2.gz JZROPHZWSGIJTD-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN Cc1cccnc1Cn1cnc(C#N)n1 124062021 343785762 /nfs/dbraw/zinc/78/57/62/343785762.db2.gz DGVGDTCMVLLDQB-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN C=CC[C@@H](C)NS(C)(=O)=O 124103933 343785828 /nfs/dbraw/zinc/78/58/28/343785828.db2.gz JGJQDSGDDYBWDU-ZCFIWIBFSA-N 0 0 163.242 0.500 20 30 ACEDRN C[C@H](CO)N(C)c1cc(C#N)ccn1 124187559 343785832 /nfs/dbraw/zinc/78/58/32/343785832.db2.gz RVNHJIWXDKTOJU-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)[C@H](C)CO 124180695 343785937 /nfs/dbraw/zinc/78/59/37/343785937.db2.gz JZROPHZWSGIJTD-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN C=CC[C@H](C)NS(=O)(=O)CC 124105595 343785946 /nfs/dbraw/zinc/78/59/46/343785946.db2.gz PISMURGUWAYSGY-ZETCQYMHSA-N 0 0 177.269 0.890 20 30 ACEDRN C=CC[C@@H](C)NC(=O)NC 124302985 343786373 /nfs/dbraw/zinc/78/63/73/343786373.db2.gz GQJAPRGKHPNWQZ-ZCFIWIBFSA-N 0 0 142.202 0.880 20 30 ACEDRN C=CC[C@H](C)NC(=O)NC 124302812 343786382 /nfs/dbraw/zinc/78/63/82/343786382.db2.gz GQJAPRGKHPNWQZ-LURJTMIESA-N 0 0 142.202 0.880 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(CC)CCCO 124495243 343786771 /nfs/dbraw/zinc/78/67/71/343786771.db2.gz ADZANKSELRLKKJ-VIFPVBQESA-N 0 0 198.266 0.767 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1cccnn1 124531257 343786900 /nfs/dbraw/zinc/78/69/00/343786900.db2.gz GTWAJQODGIJQNE-UHFFFAOYSA-N 0 0 190.206 0.965 20 30 ACEDRN CC[C@H](C#N)C(=O)N(CC)CCCO 124495519 343786933 /nfs/dbraw/zinc/78/69/33/343786933.db2.gz ADZANKSELRLKKJ-SECBINFHSA-N 0 0 198.266 0.767 20 30 ACEDRN C[C@@H](CC#N)NCc1ccn(C)n1 124751354 343787465 /nfs/dbraw/zinc/78/74/65/343787465.db2.gz CRKIAXNUCLOSFS-QMMMGPOBSA-N 0 0 178.239 0.812 20 30 ACEDRN C[C@H](CC#N)NCc1ccn(C)n1 124751585 343787473 /nfs/dbraw/zinc/78/74/73/343787473.db2.gz CRKIAXNUCLOSFS-MRVPVSSYSA-N 0 0 178.239 0.812 20 30 ACEDRN C[C@H](C#N)CNCc1ccn(C)n1 124752502 343787522 /nfs/dbraw/zinc/78/75/22/343787522.db2.gz HINRBYHSLVROMZ-MRVPVSSYSA-N 0 0 178.239 0.669 20 30 ACEDRN C[C@@H](C#N)CNCc1ccn(C)n1 124752712 343787837 /nfs/dbraw/zinc/78/78/37/343787837.db2.gz HINRBYHSLVROMZ-QMMMGPOBSA-N 0 0 178.239 0.669 20 30 ACEDRN N#CCN1CCCCC[C@H]1CO 124630706 343787879 /nfs/dbraw/zinc/78/78/79/343787879.db2.gz UWIDAVPYBNYKOS-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN N#CCN1CCCCC[C@@H]1CO 124630487 343787913 /nfs/dbraw/zinc/78/79/13/343787913.db2.gz UWIDAVPYBNYKOS-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN CN(CC#N)C(C)(C)CO 124774328 343787942 /nfs/dbraw/zinc/78/79/42/343787942.db2.gz KGXPZFWMDGXXAY-UHFFFAOYSA-N 0 0 142.202 0.213 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CC(F)F 125118015 343788855 /nfs/dbraw/zinc/78/88/55/343788855.db2.gz OWVGUWHGPNMJNR-RXMQYKEDSA-N 0 0 176.166 0.870 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CC(F)F 125117767 343789127 /nfs/dbraw/zinc/78/91/27/343789127.db2.gz OWVGUWHGPNMJNR-YFKPBYRVSA-N 0 0 176.166 0.870 20 30 ACEDRN CNC(=O)NC[C@@H](C)C#N 125186174 343789609 /nfs/dbraw/zinc/78/96/09/343789609.db2.gz UXMXBGCVCRIAGP-YFKPBYRVSA-N 0 0 141.174 0.075 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)NC 125186403 343789510 /nfs/dbraw/zinc/78/95/10/343789510.db2.gz VGCRYUXSPMOUTK-LURJTMIESA-N 0 0 155.201 0.608 20 30 ACEDRN CNC(=O)NCCCC#N 125185772 343789527 /nfs/dbraw/zinc/78/95/27/343789527.db2.gz KOCNFWHRILTVTR-UHFFFAOYSA-N 0 0 141.174 0.219 20 30 ACEDRN CNC(=O)N[C@H](C)CC#N 125185314 343789538 /nfs/dbraw/zinc/78/95/38/343789538.db2.gz MRJQLQJQYLDDAF-RXMQYKEDSA-N 0 0 141.174 0.218 20 30 ACEDRN CNC(=O)NC[C@H](C)C#N 125185999 343789543 /nfs/dbraw/zinc/78/95/43/343789543.db2.gz UXMXBGCVCRIAGP-RXMQYKEDSA-N 0 0 141.174 0.075 20 30 ACEDRN C=CCCCN(C)C(N)=O 125164503 343789546 /nfs/dbraw/zinc/78/95/46/343789546.db2.gz IVWIBTIVUDXEQJ-UHFFFAOYSA-N 0 0 142.202 0.963 20 30 ACEDRN CNC(=O)N[C@@H](C)CC#N 125185153 343789607 /nfs/dbraw/zinc/78/96/07/343789607.db2.gz MRJQLQJQYLDDAF-YFKPBYRVSA-N 0 0 141.174 0.218 20 30 ACEDRN CC[C@H](CC#N)NC(=O)NC 125186654 343789693 /nfs/dbraw/zinc/78/96/93/343789693.db2.gz VGCRYUXSPMOUTK-ZCFIWIBFSA-N 0 0 155.201 0.608 20 30 ACEDRN C=CCCC(=O)NCC1(O)CCC1 125515247 343790870 /nfs/dbraw/zinc/79/08/70/343790870.db2.gz MFSOKMRHLLINOL-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN CC[C@H](C#N)C(=O)NC(C)(C)CCO 125777548 343791741 /nfs/dbraw/zinc/79/17/41/343791741.db2.gz CJAPBZVCXRJELI-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC(C)(C)CCO 125777314 343791857 /nfs/dbraw/zinc/79/18/57/343791857.db2.gz CJAPBZVCXRJELI-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@H](C)CO 126760519 343796400 /nfs/dbraw/zinc/79/64/00/343796400.db2.gz WJULKHBVQLKCEL-VXNVDRBHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@@H](C)CO 126760048 343796810 /nfs/dbraw/zinc/79/68/10/343796810.db2.gz WJULKHBVQLKCEL-IONNQARKSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@H](C)CO 126760274 343796861 /nfs/dbraw/zinc/79/68/61/343796861.db2.gz WJULKHBVQLKCEL-APPZFPTMSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@@H](C)CO 126759776 343796863 /nfs/dbraw/zinc/79/68/63/343796863.db2.gz WJULKHBVQLKCEL-CBAPKCEASA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](C[C@@H](C)O)NC(=O)CC#N 126918212 343800366 /nfs/dbraw/zinc/80/03/66/343800366.db2.gz JUVNDYPRNYEBMV-NKWVEPMBSA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CC[C@@H]1O 126935438 343800779 /nfs/dbraw/zinc/80/07/79/343800779.db2.gz GJXUKTWJZWBRBY-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CC[C@H]1O 126935862 343800836 /nfs/dbraw/zinc/80/08/36/343800836.db2.gz GJXUKTWJZWBRBY-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CC[C@H]1O 126936122 343800855 /nfs/dbraw/zinc/80/08/55/343800855.db2.gz GJXUKTWJZWBRBY-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CC[C@@H]1O 126935685 343800858 /nfs/dbraw/zinc/80/08/58/343800858.db2.gz GJXUKTWJZWBRBY-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1ncnn1C 127344440 343810146 /nfs/dbraw/zinc/81/01/46/343810146.db2.gz ASQAQJFRRVKFKY-LURJTMIESA-N 0 0 193.210 0.303 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1ncnn1C 127344667 343810454 /nfs/dbraw/zinc/81/04/54/343810454.db2.gz ASQAQJFRRVKFKY-ZCFIWIBFSA-N 0 0 193.210 0.303 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](C)[C@@H]1CCOC1 128262084 343827481 /nfs/dbraw/zinc/82/74/81/343827481.db2.gz ZRGMXUMNPXWOJK-IWSPIJDZSA-N 0 0 196.250 0.687 20 30 ACEDRN Cc1nsc(NC(=O)[C@@H](C)C#N)n1 128268615 343827792 /nfs/dbraw/zinc/82/77/92/343827792.db2.gz VPFXGTCOQBKAMN-BYPYZUCNSA-N 0 0 196.235 0.945 20 30 ACEDRN C[C@H](O)CCN(C)[C@@H](C)CC#N 128307351 343828949 /nfs/dbraw/zinc/82/89/49/343828949.db2.gz MQOQNXUMFOVWFD-IUCAKERBSA-N 0 0 170.256 0.991 20 30 ACEDRN C#CCNc1ncc(F)cn1 128462429 343832263 /nfs/dbraw/zinc/83/22/63/343832263.db2.gz RPLSRKMVRKGRHI-UHFFFAOYSA-N 0 0 151.144 0.661 20 30 ACEDRN N/C(=N/O)[C@H]1COc2ccccc21 128718936 343835948 /nfs/dbraw/zinc/83/59/48/343835948.db2.gz JUVXWNGQOJUHLP-ZETCQYMHSA-N 0 0 178.191 0.909 20 30 ACEDRN N/C(=N/O)[C@@H]1COc2ccccc21 128718722 343836330 /nfs/dbraw/zinc/83/63/30/343836330.db2.gz JUVXWNGQOJUHLP-SSDOTTSWSA-N 0 0 178.191 0.909 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1(C)CC1 128732852 343836622 /nfs/dbraw/zinc/83/66/22/343836622.db2.gz AGLJKXAZZYZKGF-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN N/C(=N/O)[C@@H]1Cc2ccccc2O1 128738902 343836968 /nfs/dbraw/zinc/83/69/68/343836968.db2.gz BBZRWNRTKULHLM-QMMMGPOBSA-N 0 0 178.191 0.737 20 30 ACEDRN C[C@H](C#N)C(=O)NC1(C)CC1 128733064 343837030 /nfs/dbraw/zinc/83/70/30/343837030.db2.gz AGLJKXAZZYZKGF-ZCFIWIBFSA-N 0 0 152.197 0.815 20 30 ACEDRN N/C(=N/O)[C@H]1Cc2ccccc2O1 128738659 343837056 /nfs/dbraw/zinc/83/70/56/343837056.db2.gz BBZRWNRTKULHLM-MRVPVSSYSA-N 0 0 178.191 0.737 20 30 ACEDRN C[C@@H](O)CCN(C)C(=O)C(C)(C)C#N 129015055 343842613 /nfs/dbraw/zinc/84/26/13/343842613.db2.gz DDTYOERJMFEGSH-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@H](O)CCN(C)C(=O)C(C)(C)C#N 129014806 343842728 /nfs/dbraw/zinc/84/27/28/343842728.db2.gz DDTYOERJMFEGSH-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN Cc1cnccc1CNC(=O)CC#N 129845495 343857303 /nfs/dbraw/zinc/85/73/03/343857303.db2.gz HGXOZTZSXSFIND-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN CN(CCO)c1cccnc1C#N 129892375 343858701 /nfs/dbraw/zinc/85/87/01/343858701.db2.gz XBUQTEITAWZWDG-UHFFFAOYSA-N 0 0 177.207 0.382 20 30 ACEDRN C#CC(=O)N[C@@H]1CC[C@H](C)C1 129876399 343858723 /nfs/dbraw/zinc/85/87/23/343858723.db2.gz LRFABTRXJYLHQV-JGVFFNPUSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@@H]1CC[C@@H](C)C1 129876166 343858810 /nfs/dbraw/zinc/85/88/10/343858810.db2.gz LRFABTRXJYLHQV-HTQZYQBOSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@H]1CC[C@@H](C)C1 129875746 343858832 /nfs/dbraw/zinc/85/88/32/343858832.db2.gz LRFABTRXJYLHQV-SFYZADRCSA-N 0 0 151.209 0.924 20 30 ACEDRN N#Cc1ncccc1NCCO 129895979 343858908 /nfs/dbraw/zinc/85/89/08/343858908.db2.gz YBKXLXCWPAWSOT-UHFFFAOYSA-N 0 0 163.180 0.357 20 30 ACEDRN C#CC(=O)N[C@H]1CC[C@H](C)C1 129875953 343858961 /nfs/dbraw/zinc/85/89/61/343858961.db2.gz LRFABTRXJYLHQV-YUMQZZPRSA-N 0 0 151.209 0.924 20 30 ACEDRN C[C@@H](O)CN(C)c1cccnc1C#N 129984452 343859278 /nfs/dbraw/zinc/85/92/78/343859278.db2.gz XSIUOMOJPBXMQT-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@H](O)CN(C)c1cccnc1C#N 129984214 343859458 /nfs/dbraw/zinc/85/94/58/343859458.db2.gz XSIUOMOJPBXMQT-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN O=C(NO)c1ccc(F)cn1 129973298 343859551 /nfs/dbraw/zinc/85/95/51/343859551.db2.gz MQPRXVUGERUGRO-UHFFFAOYSA-N 0 0 156.116 0.340 20 30 ACEDRN N#Cc1ncccc1N1CC[C@H](O)C1 129996055 343859759 /nfs/dbraw/zinc/85/97/59/343859759.db2.gz WQRLNHYKINVJLD-QMMMGPOBSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1ncccc1NCCCO 129987869 343859815 /nfs/dbraw/zinc/85/98/15/343859815.db2.gz WSOIFIDDBLEVLD-UHFFFAOYSA-N 0 0 177.207 0.748 20 30 ACEDRN C[C@H](CO)Nc1cccnc1C#N 130009462 343859949 /nfs/dbraw/zinc/85/99/49/343859949.db2.gz HBUSPZDCULVMFC-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](CO)Nc1cccnc1C#N 130009209 343860031 /nfs/dbraw/zinc/86/00/31/343860031.db2.gz HBUSPZDCULVMFC-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN N#Cc1ncccc1N1CC[C@@H](O)C1 129996287 343860054 /nfs/dbraw/zinc/86/00/54/343860054.db2.gz WQRLNHYKINVJLD-MRVPVSSYSA-N 0 0 189.218 0.524 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(F)cn1 130025515 343860924 /nfs/dbraw/zinc/86/09/24/343860924.db2.gz UYOOFEPCQGWQBX-UHFFFAOYSA-N 0 0 192.193 0.926 20 30 ACEDRN COCC[C@@H](C)N(C)CC#N 130128963 343862497 /nfs/dbraw/zinc/86/24/97/343862497.db2.gz NHBKVEXSLGTZIF-MRVPVSSYSA-N 0 0 156.229 0.867 20 30 ACEDRN COCC[C@H](C)N1CCO[C@H](C#N)C1 130135421 343863231 /nfs/dbraw/zinc/86/32/31/343863231.db2.gz XGLLAKFHVZINFR-VHSXEESVSA-N 0 0 198.266 0.636 20 30 ACEDRN COCC[C@@H](C)N1CCO[C@H](C#N)C1 130135632 343863450 /nfs/dbraw/zinc/86/34/50/343863450.db2.gz XGLLAKFHVZINFR-NXEZZACHSA-N 0 0 198.266 0.636 20 30 ACEDRN C#CCN(C)C(=O)C1(C#N)CCC1 130171564 343863926 /nfs/dbraw/zinc/86/39/26/343863926.db2.gz KKJSLHKRVBLZJB-UHFFFAOYSA-N 0 0 176.219 0.772 20 30 ACEDRN C#CCN(C)c1cc[nH+]cc1C(=O)[O-] 130200681 343864212 /nfs/dbraw/zinc/86/42/12/343864212.db2.gz RRXNYYQDLDRBKL-UHFFFAOYSA-N 0 0 190.202 0.849 20 30 ACEDRN C#CCN(C)C(=O)c1cncc(O)c1 130197254 343864240 /nfs/dbraw/zinc/86/42/40/343864240.db2.gz MRAPVDBVVZKVSK-UHFFFAOYSA-N 0 0 190.202 0.492 20 30 ACEDRN COCC(=O)NCC(C)(C)C#N 130284047 343865620 /nfs/dbraw/zinc/86/56/20/343865620.db2.gz RKDUYPOVQCIRBR-UHFFFAOYSA-N 0 0 170.212 0.299 20 30 ACEDRN CC(=O)NCC(C)(C)C#N 130283799 343865644 /nfs/dbraw/zinc/86/56/44/343865644.db2.gz HIWUSPMLOUUDSB-UHFFFAOYSA-N 0 0 140.186 0.672 20 30 ACEDRN C=C[C@@H](C)NC(=O)NCC 130378962 343867411 /nfs/dbraw/zinc/86/74/11/343867411.db2.gz WWSFWPXVYXGSHZ-ZCFIWIBFSA-N 0 0 142.202 0.880 20 30 ACEDRN C=C[C@H](C)NC(=O)NCC 130378773 343867567 /nfs/dbraw/zinc/86/75/67/343867567.db2.gz WWSFWPXVYXGSHZ-LURJTMIESA-N 0 0 142.202 0.880 20 30 ACEDRN C#CCN(C)c1c(C=O)c(C)nn1C 130472701 343869066 /nfs/dbraw/zinc/86/90/66/343869066.db2.gz CODCLMSMTWJSAB-UHFFFAOYSA-N 0 0 191.234 0.610 20 30 ACEDRN N#Cc1ccc(N)c(OCCO)c1 130543563 343870006 /nfs/dbraw/zinc/87/00/06/343870006.db2.gz IKDRDQNSXGVREI-UHFFFAOYSA-N 0 0 178.191 0.512 20 30 ACEDRN C[C@H](O)CCN(C)C(=O)[C@H](C)C#N 130557754 343870195 /nfs/dbraw/zinc/87/01/95/343870195.db2.gz AORLWTXATATUCU-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@@H](O)CCN(C)C(=O)[C@H](C)C#N 130557996 343870357 /nfs/dbraw/zinc/87/03/57/343870357.db2.gz AORLWTXATATUCU-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@H](O)CCN(C)C(=O)[C@@H](C)C#N 130557293 343870387 /nfs/dbraw/zinc/87/03/87/343870387.db2.gz AORLWTXATATUCU-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN C#CCN(C)C(=O)c1c[nH]nc1C 130612590 343870916 /nfs/dbraw/zinc/87/09/16/343870916.db2.gz WLRGPBCMFOYYBO-UHFFFAOYSA-N 0 0 177.207 0.423 20 30 ACEDRN C=C[C@@H](C)Nc1nnnn1C 130634457 343871445 /nfs/dbraw/zinc/87/14/45/343871445.db2.gz PXXIDWTZKSXGBF-RXMQYKEDSA-N 0 0 153.189 0.197 20 30 ACEDRN C=C[C@H](C)Nc1nnnn1C 130634271 343871550 /nfs/dbraw/zinc/87/15/50/343871550.db2.gz PXXIDWTZKSXGBF-YFKPBYRVSA-N 0 0 153.189 0.197 20 30 ACEDRN C=C[C@H](C)Nc1nccn(C)c1=O 130655020 343872003 /nfs/dbraw/zinc/87/20/03/343872003.db2.gz KNIHFFKLLAJBOE-ZETCQYMHSA-N 0 0 179.223 0.767 20 30 ACEDRN C#CCN(C)C(=O)C1CCC1 130664463 343872195 /nfs/dbraw/zinc/87/21/95/343872195.db2.gz VCODRDRJDQRZKZ-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C=C[C@@H](C)Nc1nccn(C)c1=O 130655173 343872212 /nfs/dbraw/zinc/87/22/12/343872212.db2.gz KNIHFFKLLAJBOE-SSDOTTSWSA-N 0 0 179.223 0.767 20 30 ACEDRN C#CCN(C)C(=O)c1csnn1 130658810 343872214 /nfs/dbraw/zinc/87/22/14/343872214.db2.gz WKMSXUKIYJJTBR-UHFFFAOYSA-N 0 0 181.220 0.243 20 30 ACEDRN C#CCN(C)C(=O)c1ccncc1F 130669102 343872609 /nfs/dbraw/zinc/87/26/09/343872609.db2.gz RVGUTHCQADNONA-UHFFFAOYSA-N 0 0 192.193 0.926 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCCO1 130676689 343872607 /nfs/dbraw/zinc/87/26/07/343872607.db2.gz XLMOUFSIQXUYBQ-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCO[C@H]1C 130671926 343872647 /nfs/dbraw/zinc/87/26/47/343872647.db2.gz XFOFLQBAXUCHNU-IUCAKERBSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCO[C@@H]1C 130671381 343872648 /nfs/dbraw/zinc/87/26/48/343872648.db2.gz XFOFLQBAXUCHNU-RKDXNWHRSA-N 0 0 181.235 0.503 20 30 ACEDRN CC(C)Oc1cccnc1/C(N)=N/O 130675087 343872652 /nfs/dbraw/zinc/87/26/52/343872652.db2.gz HBCCCQJFKOLJSZ-UHFFFAOYSA-N 0 0 195.222 0.963 20 30 ACEDRN C#CCN(C)C(=O)c1ccncc1 130673760 343872690 /nfs/dbraw/zinc/87/26/90/343872690.db2.gz WAYWRTHCFFLDGK-UHFFFAOYSA-N 0 0 174.203 0.787 20 30 ACEDRN C#CCN(C)C(=O)c1ccc[nH]c1=O 130678143 343872806 /nfs/dbraw/zinc/87/28/06/343872806.db2.gz NGWDMSDITLBVOO-UHFFFAOYSA-N 0 0 190.202 0.492 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCO[C@@H]1C 130671742 343872856 /nfs/dbraw/zinc/87/28/56/343872856.db2.gz XFOFLQBAXUCHNU-BDAKNGLRSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCN(C)C(=O)c1oc(C)nc1C 130680780 343872858 /nfs/dbraw/zinc/87/28/58/343872858.db2.gz RCVHOJIXOXJZIJ-UHFFFAOYSA-N 0 0 192.218 0.997 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCCOC1 130697728 343873257 /nfs/dbraw/zinc/87/32/57/343873257.db2.gz RZDLCEFKFDBJPS-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCN(C)C(=O)c1cnccn1 130702802 343873276 /nfs/dbraw/zinc/87/32/76/343873276.db2.gz JVPSUXHBNRGWDT-UHFFFAOYSA-N 0 0 175.191 0.182 20 30 ACEDRN C#CCN(C)C(=O)c1ccco1 130698562 343873374 /nfs/dbraw/zinc/87/33/74/343873374.db2.gz WSOZNXZSHXJUSD-UHFFFAOYSA-N 0 0 163.176 0.985 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCCOC1 130697936 343873425 /nfs/dbraw/zinc/87/34/25/343873425.db2.gz RZDLCEFKFDBJPS-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCN(C)C(=O)N1CCCC1 130740122 343873899 /nfs/dbraw/zinc/87/38/99/343873899.db2.gz KABVOVKVEIZTFD-UHFFFAOYSA-N 0 0 166.224 0.767 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1CCOC1 130739018 343873929 /nfs/dbraw/zinc/87/39/29/343873929.db2.gz BMSBXFCGSLHQSK-QMMMGPOBSA-N 0 0 182.223 0.050 20 30 ACEDRN C#CCN(C)C(=O)c1cnn(C)c1C 130718715 343873958 /nfs/dbraw/zinc/87/39/58/343873958.db2.gz ZEWSWUFXBVOKOZ-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1CCOC1 130738798 343873968 /nfs/dbraw/zinc/87/39/68/343873968.db2.gz BMSBXFCGSLHQSK-MRVPVSSYSA-N 0 0 182.223 0.050 20 30 ACEDRN C[C@@H](O)CNc1cccnc1C#N 130966929 343878148 /nfs/dbraw/zinc/87/81/48/343878148.db2.gz IGYUEFIQPINIKL-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN CO[C@@H](/C(N)=N/O)C(C)(C)C 130978716 343878153 /nfs/dbraw/zinc/87/81/53/343878153.db2.gz KEQYOUPBBUFHON-YFKPBYRVSA-N 0 0 160.217 0.794 20 30 ACEDRN COC1(/C(N)=N/O)CCC1 130978269 343878216 /nfs/dbraw/zinc/87/82/16/343878216.db2.gz COFFQZUTKKNCJJ-UHFFFAOYSA-N 0 0 144.174 0.302 20 30 ACEDRN C[C@H](O)CNc1cccnc1C#N 130966737 343878234 /nfs/dbraw/zinc/87/82/34/343878234.db2.gz IGYUEFIQPINIKL-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN CO[C@H](/C(N)=N/O)C1CC1 130979517 343878653 /nfs/dbraw/zinc/87/86/53/343878653.db2.gz LAYNCLBAYGKBOF-YFKPBYRVSA-N 0 0 144.174 0.158 20 30 ACEDRN CO[C@@H](/C(N)=N/O)C1CC1 130979697 343878808 /nfs/dbraw/zinc/87/88/08/343878808.db2.gz LAYNCLBAYGKBOF-RXMQYKEDSA-N 0 0 144.174 0.158 20 30 ACEDRN CCOC(C)(C)/C(N)=N/O 130979322 343878911 /nfs/dbraw/zinc/87/89/11/343878911.db2.gz ACBIGLXFOZIEEH-UHFFFAOYSA-N 0 0 146.190 0.548 20 30 ACEDRN C[C@@H](C#N)C[NH2+]CC1(O)CCC1 131159221 343880365 /nfs/dbraw/zinc/88/03/65/343880365.db2.gz ZSBFOVGZZURGMY-QMMMGPOBSA-N 0 0 168.240 0.651 20 30 ACEDRN C[C@H](C#N)C[NH2+]CC1(O)CCC1 131159017 343880587 /nfs/dbraw/zinc/88/05/87/343880587.db2.gz ZSBFOVGZZURGMY-MRVPVSSYSA-N 0 0 168.240 0.651 20 30 ACEDRN C=CCN(C)c1nccnc1C#N 131362876 343884396 /nfs/dbraw/zinc/88/43/96/343884396.db2.gz NIMIIWZFCRNVAP-UHFFFAOYSA-N 0 0 174.207 0.970 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](C)C#N 131349338 343884510 /nfs/dbraw/zinc/88/45/10/343884510.db2.gz OVGRVQWXRNJZLT-ZETCQYMHSA-N 0 0 152.197 0.790 20 30 ACEDRN C=CCN(C)C(=O)[C@H](C)C#N 131349544 343884828 /nfs/dbraw/zinc/88/48/28/343884828.db2.gz OVGRVQWXRNJZLT-SSDOTTSWSA-N 0 0 152.197 0.790 20 30 ACEDRN N#Cc1ncccc1N1CC(O)C1 131768292 343888337 /nfs/dbraw/zinc/88/83/37/343888337.db2.gz ITAYOPCZHJZCAH-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN CC[C@@H](O)CCNC(=O)[C@@H](C)C#N 131783862 343888632 /nfs/dbraw/zinc/88/86/32/343888632.db2.gz ZKGXEYICPMPETP-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](O)CCNC(=O)C(C)(C)C#N 131782311 343888713 /nfs/dbraw/zinc/88/87/13/343888713.db2.gz NMGOPOAJWKRYIG-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C#CCNC(=O)c1cc(F)ccc1O 131793660 343888721 /nfs/dbraw/zinc/88/87/21/343888721.db2.gz BLQWZQFDBQPWHE-UHFFFAOYSA-N 0 0 193.177 0.894 20 30 ACEDRN CC[C@H](O)CCNC(=O)[C@H](C)C#N 131784076 343888769 /nfs/dbraw/zinc/88/87/69/343888769.db2.gz ZKGXEYICPMPETP-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](O)CCNC(=O)[C@H](C)C#N 131784267 343888950 /nfs/dbraw/zinc/88/89/50/343888950.db2.gz ZKGXEYICPMPETP-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](O)CCNC(=O)[C@@H](C)C#N 131783659 343888993 /nfs/dbraw/zinc/88/89/93/343888993.db2.gz ZKGXEYICPMPETP-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](O)CCNC(=O)C(C)(C)C#N 131782535 343889008 /nfs/dbraw/zinc/88/90/08/343889008.db2.gz NMGOPOAJWKRYIG-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN N#Cc1ccc(N2CC(O)C2)cn1 131902204 343890655 /nfs/dbraw/zinc/89/06/55/343890655.db2.gz UGZHKBSJXHFXEP-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN C[C@H](CO)CNc1ccc(C#N)nc1 131894680 343890764 /nfs/dbraw/zinc/89/07/64/343890764.db2.gz WOUPJMANSXPEFX-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN C[C@@H](CO)CNc1ccc(C#N)nc1 131894875 343890851 /nfs/dbraw/zinc/89/08/51/343890851.db2.gz WOUPJMANSXPEFX-MRVPVSSYSA-N 0 0 191.234 0.994 20 30 ACEDRN CC(C)(C#N)C(=O)NCC1(CO)CC1 132147491 343894593 /nfs/dbraw/zinc/89/45/93/343894593.db2.gz YWCXPWOULKVFPT-UHFFFAOYSA-N 0 0 196.250 0.425 20 30 ACEDRN CN(CC(F)F)C(=O)CC#N 132178765 343895010 /nfs/dbraw/zinc/89/50/10/343895010.db2.gz ZRFMQVHZFFJMFZ-UHFFFAOYSA-N 0 0 162.139 0.624 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(CO)CC1 132175073 343895059 /nfs/dbraw/zinc/89/50/59/343895059.db2.gz PAXZIDLDJMWXMY-ZETCQYMHSA-N 0 0 182.223 0.035 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(CO)CC1 132175318 343895240 /nfs/dbraw/zinc/89/52/40/343895240.db2.gz PAXZIDLDJMWXMY-SSDOTTSWSA-N 0 0 182.223 0.035 20 30 ACEDRN CCc1nnc(C)cc1C(=O)NO 132497620 343898805 /nfs/dbraw/zinc/89/88/05/343898805.db2.gz QDYPQFBJZHTVLO-UHFFFAOYSA-N 0 0 181.195 0.466 20 30 ACEDRN COC(=O)C#Cc1ccnnc1 132676323 343902621 /nfs/dbraw/zinc/90/26/21/343902621.db2.gz PNCBEYLYCRHRRO-UHFFFAOYSA-N 0 0 162.148 0.001 20 30 ACEDRN CCc1cnccc1/C(N)=N/O 132759015 343903519 /nfs/dbraw/zinc/90/35/19/343903519.db2.gz GIXSIZNJVXPIKU-UHFFFAOYSA-N 0 0 165.196 0.739 20 30 ACEDRN COCCCCN1CCO[C@@H](C#N)C1 132922170 343907604 /nfs/dbraw/zinc/90/76/04/343907604.db2.gz KHKOOXGCXGJLNC-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN COCCCCN1CCO[C@H](C#N)C1 132921961 343907891 /nfs/dbraw/zinc/90/78/91/343907891.db2.gz KHKOOXGCXGJLNC-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN COC(C)(C)CNC(=O)[C@@H](C)C#N 133074727 343911409 /nfs/dbraw/zinc/91/14/09/343911409.db2.gz MNHDRHWULGVRHV-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCn1ccc(=O)c(N)c1 133136559 343912092 /nfs/dbraw/zinc/91/20/92/343912092.db2.gz DWXIZNAAYZDSJP-UHFFFAOYSA-N 0 0 150.181 0.617 20 30 ACEDRN C#CCNC(=O)c1cncc(F)c1 133263589 343914430 /nfs/dbraw/zinc/91/44/30/343914430.db2.gz MIQXLRVDYXRKGW-UHFFFAOYSA-N 0 0 178.166 0.584 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)CCO 133281415 343914651 /nfs/dbraw/zinc/91/46/51/343914651.db2.gz AHSIZSNMTIZTEY-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@@H](C)CCO 133280589 343914656 /nfs/dbraw/zinc/91/46/56/343914656.db2.gz HKTXIHAUXIUAHP-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@H](C)CCO 133280781 343914863 /nfs/dbraw/zinc/91/48/63/343914863.db2.gz HKTXIHAUXIUAHP-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)CCO 133281861 343914882 /nfs/dbraw/zinc/91/48/82/343914882.db2.gz AHSIZSNMTIZTEY-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](C)CCO 133281640 343914893 /nfs/dbraw/zinc/91/48/93/343914893.db2.gz AHSIZSNMTIZTEY-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@H](C)CCO 133280995 343914958 /nfs/dbraw/zinc/91/49/58/343914958.db2.gz HKTXIHAUXIUAHP-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@@H](C)CCO 133280383 343915069 /nfs/dbraw/zinc/91/50/69/343915069.db2.gz HKTXIHAUXIUAHP-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CN(CCO)c1ccc(C#N)nc1 133397563 343917953 /nfs/dbraw/zinc/91/79/53/343917953.db2.gz ZZDDRPNSGWVIEF-UHFFFAOYSA-N 0 0 177.207 0.382 20 30 ACEDRN C[C@H](CO)CNc1cccnc1C#N 133445069 343918714 /nfs/dbraw/zinc/91/87/14/343918714.db2.gz BOPDRUFABFIDFT-QMMMGPOBSA-N 0 0 191.234 0.994 20 30 ACEDRN CCc1cccnc1/C(N)=N/O 133493201 343920467 /nfs/dbraw/zinc/92/04/67/343920467.db2.gz UHOIZYAEAAUQFJ-UHFFFAOYSA-N 0 0 165.196 0.739 20 30 ACEDRN CC(C)(CO)CNC(=O)C(C)(C)C#N 133548557 343921980 /nfs/dbraw/zinc/92/19/80/343921980.db2.gz LHFNWMXPQQZJTB-UHFFFAOYSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(C)(C)CO 133548382 343922104 /nfs/dbraw/zinc/92/21/04/343922104.db2.gz ZTDVAUQMRWJQTP-SSDOTTSWSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(C)(C)CO 133548158 343922242 /nfs/dbraw/zinc/92/22/42/343922242.db2.gz ZTDVAUQMRWJQTP-ZETCQYMHSA-N 0 0 184.239 0.281 20 30 ACEDRN C=CCCNC(=O)c1cnn(C)c1N 133605270 343923177 /nfs/dbraw/zinc/92/31/77/343923177.db2.gz LFLVGAHMURBCPN-UHFFFAOYSA-N 0 0 194.238 0.308 20 30 ACEDRN CC#CCC[C@H]([NH3+])C(=O)[O-] 133649734 343923846 /nfs/dbraw/zinc/92/38/46/343923846.db2.gz OBQXZIIDERZXRX-LURJTMIESA-N 0 0 141.170 0.202 20 30 ACEDRN CCN(CC#N)CC[C@@H](C)O 133779155 343926612 /nfs/dbraw/zinc/92/66/12/343926612.db2.gz KHDYLFQCULZMBC-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN C[C@@H](O)CCN1CCC[C@H](C#N)C1 133783349 343926663 /nfs/dbraw/zinc/92/66/63/343926663.db2.gz GKRHIZFUZIFLGV-NXEZZACHSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@@H](CO)Nc1cnccc1C#N 133775816 343926668 /nfs/dbraw/zinc/92/66/68/343926668.db2.gz OHUPFLRZLOANIO-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@H](CO)Nc1cnccc1C#N 133776052 343926767 /nfs/dbraw/zinc/92/67/67/343926767.db2.gz OHUPFLRZLOANIO-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN CCN(CC#N)CC[C@H](C)O 133779393 343926842 /nfs/dbraw/zinc/92/68/42/343926842.db2.gz KHDYLFQCULZMBC-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN CCN(CCC#N)CC[C@@H](C)O 133775344 343926850 /nfs/dbraw/zinc/92/68/50/343926850.db2.gz UZMRAZOPKZQBLY-SECBINFHSA-N 0 0 170.256 0.993 20 30 ACEDRN C[C@H](O)CCN1CCC[C@H](C#N)C1 133783117 343926889 /nfs/dbraw/zinc/92/68/89/343926889.db2.gz GKRHIZFUZIFLGV-VHSXEESVSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@H](O)CCn1cnc(C#N)c1C#N 134040271 343932225 /nfs/dbraw/zinc/93/22/25/343932225.db2.gz SIBWUFYEGLVPSC-ZETCQYMHSA-N 0 0 190.206 0.397 20 30 ACEDRN C[C@@H](O)CCn1cnc(C#N)c1C#N 134040479 343932257 /nfs/dbraw/zinc/93/22/57/343932257.db2.gz SIBWUFYEGLVPSC-SSDOTTSWSA-N 0 0 190.206 0.397 20 30 ACEDRN N#CCN1CCCC2(C1)OCCO2 134030503 343932387 /nfs/dbraw/zinc/93/23/87/343932387.db2.gz JGOSZJMMJGNFBC-UHFFFAOYSA-N 0 0 182.223 0.349 20 30 ACEDRN CC(C)OCCNC(=O)[C@@H](C)C#N 134085637 343933189 /nfs/dbraw/zinc/93/31/89/343933189.db2.gz TVPAZIDWGZOWBU-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN CC(C)OCCNC(=O)[C@H](C)C#N 134085817 343933697 /nfs/dbraw/zinc/93/36/97/343933697.db2.gz TVPAZIDWGZOWBU-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@@H](O)CN(C)c1cnccc1C#N 134137011 343934478 /nfs/dbraw/zinc/93/44/78/343934478.db2.gz STBMLKNIWWJKRU-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN C[C@H](O)CN(C)c1cnccc1C#N 134136835 343934697 /nfs/dbraw/zinc/93/46/97/343934697.db2.gz STBMLKNIWWJKRU-QMMMGPOBSA-N 0 0 191.234 0.770 20 30 ACEDRN COCC(C)(C)NCC#N 135058759 343953937 /nfs/dbraw/zinc/95/39/37/343953937.db2.gz OALWEFYUZLLSPY-UHFFFAOYSA-N 0 0 142.202 0.525 20 30 ACEDRN COCC(C)(C)NC(=O)[C@H](C)C#N 135069604 343954367 /nfs/dbraw/zinc/95/43/67/343954367.db2.gz WIYSTEJZRAOMRR-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN COCC(C)(C)NC(=O)[C@@H](C)C#N 135069583 343954442 /nfs/dbraw/zinc/95/44/42/343954442.db2.gz WIYSTEJZRAOMRR-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN Cc1ccnc(N(C)CCO)c1C#N 135064973 343954480 /nfs/dbraw/zinc/95/44/80/343954480.db2.gz HJJWMFBLAMRZTC-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN COCC(C)(C)NC(=O)CC#N 135099211 343954882 /nfs/dbraw/zinc/95/48/82/343954882.db2.gz WXPSEKOEGRLKGT-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN N#CCC(=O)NCC1(CO)CCCC1 135104033 343954885 /nfs/dbraw/zinc/95/48/85/343954885.db2.gz GCRCBWKUMWMAGA-UHFFFAOYSA-N 0 0 196.250 0.569 20 30 ACEDRN Cc1ccnc(N2CC(O)C2)c1C#N 135212153 343957414 /nfs/dbraw/zinc/95/74/14/343957414.db2.gz XIMNDKXILJLXTQ-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN CCn1nccc1C#CC(=O)OC 135333795 343958251 /nfs/dbraw/zinc/95/82/51/343958251.db2.gz WTZYGLDIZWRPHC-UHFFFAOYSA-N 0 0 178.191 0.428 20 30 ACEDRN C#CC(=O)c1csc(CN)n1 135345306 343959283 /nfs/dbraw/zinc/95/92/83/343959283.db2.gz RLSFKLUNVUUZKE-UHFFFAOYSA-N 0 0 166.205 0.418 20 30 ACEDRN C#CC(=O)Cc1csc(N)n1 135343689 343959337 /nfs/dbraw/zinc/95/93/37/343959337.db2.gz QBDVKPXGJSFJHO-UHFFFAOYSA-N 0 0 166.205 0.470 20 30 ACEDRN C=CC(=O)C(=N)c1cccs1 135347933 343959598 /nfs/dbraw/zinc/95/95/98/343959598.db2.gz ZWTCCLUBZXUTEW-MRVPVSSYSA-N 0 0 165.217 0.950 20 30 ACEDRN C#CC(=O)c1ccc(N)cn1 135348347 343959671 /nfs/dbraw/zinc/95/96/71/343959671.db2.gz BUKFVZLQHCVJRA-UHFFFAOYSA-N 0 0 146.149 0.480 20 30 ACEDRN C=CC(=O)C(=N)c1cccs1 135347912 343959793 /nfs/dbraw/zinc/95/97/93/343959793.db2.gz ZWTCCLUBZXUTEW-QMMMGPOBSA-N 0 0 165.217 0.950 20 30 ACEDRN C=CC(=O)NCC(C)(C)C#N 135390624 343961309 /nfs/dbraw/zinc/96/13/09/343961309.db2.gz UWQVZVHQFPLMSD-UHFFFAOYSA-N 0 0 152.197 0.838 20 30 ACEDRN CC(C)C(=O)C1=NCCOC1 135416719 343961972 /nfs/dbraw/zinc/96/19/72/343961972.db2.gz GSFDRBJHBVDBDL-ZETCQYMHSA-N 0 0 155.197 0.120 20 30 ACEDRN CC(C)C(=O)C1=NCCOC1 135416739 343962197 /nfs/dbraw/zinc/96/21/97/343962197.db2.gz GSFDRBJHBVDBDL-SSDOTTSWSA-N 0 0 155.197 0.120 20 30 ACEDRN C[C@H](CO)N(C)c1ncccc1C#N 135461036 343963475 /nfs/dbraw/zinc/96/34/75/343963475.db2.gz ZBNGRYRCWSZSOG-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN N#Cc1ccncc1NCCCO 135604686 343966049 /nfs/dbraw/zinc/96/60/49/343966049.db2.gz IMGIGFWNGYIJID-UHFFFAOYSA-N 0 0 177.207 0.748 20 30 ACEDRN N#Cc1ccncc1NCCO 135594379 343966085 /nfs/dbraw/zinc/96/60/85/343966085.db2.gz GSLKLLVPNXNVFP-UHFFFAOYSA-N 0 0 163.180 0.357 20 30 ACEDRN N#Cc1ccncc1N1CC[C@H](O)C1 135605588 343966099 /nfs/dbraw/zinc/96/60/99/343966099.db2.gz RIORZGJAIUWGIT-VIFPVBQESA-N 0 0 189.218 0.524 20 30 ACEDRN c1ncc([C@H]2CO2)cn1 142912946 344015933 /nfs/dbraw/zinc/01/59/33/344015933.db2.gz AYQJAJADYPHTQR-ZCFIWIBFSA-N 0 0 122.127 0.548 20 30 ACEDRN C[C@H](O)CNc1cnccc1C#N 135786743 343967394 /nfs/dbraw/zinc/96/73/94/343967394.db2.gz RSNNUTKGKSMXET-ZETCQYMHSA-N 0 0 177.207 0.746 20 30 ACEDRN C[C@@H](O)CNc1cnccc1C#N 135786781 343967670 /nfs/dbraw/zinc/96/76/70/343967670.db2.gz RSNNUTKGKSMXET-SSDOTTSWSA-N 0 0 177.207 0.746 20 30 ACEDRN C=CCNC(=O)Cn1ccccc1=O 135784193 343967676 /nfs/dbraw/zinc/96/76/76/343967676.db2.gz FFAZHUQEXWRGFM-UHFFFAOYSA-N 0 0 192.218 0.151 20 30 ACEDRN N#Cc1ccncc1N1CC(O)C1 135897816 343970981 /nfs/dbraw/zinc/97/09/81/343970981.db2.gz ZLNCYZWUKCAQDH-UHFFFAOYSA-N 0 0 175.191 0.134 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCCOC 136160638 343975563 /nfs/dbraw/zinc/97/55/63/343975563.db2.gz WBYNWQUPQFYECQ-VIFPVBQESA-N 0 0 184.239 0.689 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCCOC 136160675 343975609 /nfs/dbraw/zinc/97/56/09/343975609.db2.gz WBYNWQUPQFYECQ-SECBINFHSA-N 0 0 184.239 0.689 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CCOCC1 136159964 343975845 /nfs/dbraw/zinc/97/58/45/343975845.db2.gz YXGPFLWEGYCDFB-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCC(=O)OC 136172913 343976179 /nfs/dbraw/zinc/97/61/79/343976179.db2.gz NKCNRWVOABOKOF-VIFPVBQESA-N 0 0 198.222 0.215 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCC(=O)OC 136172953 343976242 /nfs/dbraw/zinc/97/62/42/343976242.db2.gz NKCNRWVOABOKOF-SECBINFHSA-N 0 0 198.222 0.215 20 30 ACEDRN C#CCNC(=O)[C@@](C)(C#N)CC 136179578 343976442 /nfs/dbraw/zinc/97/64/42/343976442.db2.gz ZPVQIHFHWUMJDN-SECBINFHSA-N 0 0 164.208 0.676 20 30 ACEDRN C#CCNC(=O)[C@](C)(C#N)CC 136179552 343976765 /nfs/dbraw/zinc/97/67/65/343976765.db2.gz ZPVQIHFHWUMJDN-VIFPVBQESA-N 0 0 164.208 0.676 20 30 ACEDRN CCN(CCO)C(=O)[C@](C)(C#N)CC 136198395 343976975 /nfs/dbraw/zinc/97/69/75/343976975.db2.gz GJCHAXGNIUVHLD-JTQLQIEISA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCCO 136199754 343977025 /nfs/dbraw/zinc/97/70/25/343977025.db2.gz BBTWKSZPGANIGH-QMMMGPOBSA-N 0 0 170.212 0.035 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC[C@@H](C)CO 136263756 343978552 /nfs/dbraw/zinc/97/85/52/343978552.db2.gz ANQLARZKQBZUHV-PSASIEDQSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCC[C@H](C)O 136263275 343978464 /nfs/dbraw/zinc/97/84/64/343978464.db2.gz JVOOEZAZCFRQLD-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC[C@H](C)CO 136263825 343978479 /nfs/dbraw/zinc/97/84/79/343978479.db2.gz ANQLARZKQBZUHV-WCBMZHEXSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCC[C@H](C)O 136263241 343978537 /nfs/dbraw/zinc/97/85/37/343978537.db2.gz JVOOEZAZCFRQLD-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CNC(=S)N(C)C[C@@H](C)C#N 136260074 343978629 /nfs/dbraw/zinc/97/86/29/343978629.db2.gz OWGLCFXQPSYOQT-LURJTMIESA-N 0 0 171.269 0.582 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC[C@@H](C)CO 136263713 343978659 /nfs/dbraw/zinc/97/86/59/343978659.db2.gz ANQLARZKQBZUHV-SCZZXKLOSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC[C@H](C)CO 136263793 343978688 /nfs/dbraw/zinc/97/86/88/343978688.db2.gz ANQLARZKQBZUHV-WPRPVWTQSA-N 0 0 198.266 0.671 20 30 ACEDRN C=C(Br)CNC(N)=O 136273880 343978941 /nfs/dbraw/zinc/97/89/41/343978941.db2.gz AHSGAHMXQLJNMJ-UHFFFAOYSA-N 0 0 179.017 0.563 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@H]1CCOC1 136279584 343978954 /nfs/dbraw/zinc/97/89/54/343978954.db2.gz GVBNEVFDYHGNEO-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@@H]1CCOC1 136279509 343979002 /nfs/dbraw/zinc/97/90/02/343979002.db2.gz GVBNEVFDYHGNEO-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@H]1CCOC1 136279549 343979039 /nfs/dbraw/zinc/97/90/39/343979039.db2.gz GVBNEVFDYHGNEO-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@@H]1CCOC1 136279466 343979049 /nfs/dbraw/zinc/97/90/49/343979049.db2.gz GVBNEVFDYHGNEO-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C(Br)CNC(=O)NC 136273979 343979056 /nfs/dbraw/zinc/97/90/56/343979056.db2.gz SDFWCQKEHGGGLW-UHFFFAOYSA-N 0 0 193.044 0.824 20 30 ACEDRN C=CCNC(=O)c1ccn(C)n1 138412088 343989016 /nfs/dbraw/zinc/98/90/16/343989016.db2.gz MOHOIFHOOXIIKS-UHFFFAOYSA-N 0 0 165.196 0.336 20 30 ACEDRN Cc1ccc(C#N)nc1NCCO 138696387 343989910 /nfs/dbraw/zinc/98/99/10/343989910.db2.gz OAGWNKKIZFTOHN-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C[C@@H]1O[C@H](C)C[C@H]1C=O 138997133 343992063 /nfs/dbraw/zinc/99/20/63/343992063.db2.gz KFHZNEPSFGWEIM-VQVTYTSYSA-N 0 0 128.171 0.999 20 30 ACEDRN C[C@@H]1O[C@H](C)C[C@@H]1C=O 138996922 343992276 /nfs/dbraw/zinc/99/22/76/343992276.db2.gz KFHZNEPSFGWEIM-DSYKOEDSSA-N 0 0 128.171 0.999 20 30 ACEDRN C#CCNc1cc(Cl)nc(N)n1 139580217 343995372 /nfs/dbraw/zinc/99/53/72/343995372.db2.gz RQKKSFWAEKGTEY-UHFFFAOYSA-N 0 0 182.614 0.757 20 30 ACEDRN C=C[C@@H]1O[C@@H](O)[C@H]2OC(C)(C)O[C@@H]12 139527684 343995393 /nfs/dbraw/zinc/99/53/93/343995393.db2.gz GKEXXSPLHBSKEG-DKXJUACHSA-N 0 0 186.207 0.410 20 30 ACEDRN O=S(=O)(OC(F)F)C(F)F 139901085 343997002 /nfs/dbraw/zinc/99/70/02/343997002.db2.gz IGPXFQOUYIQWAO-UHFFFAOYSA-N 0 0 182.094 0.778 20 30 ACEDRN C=CCNC(=O)c1cc([N+](=O)[O-])n[nH]1 140247821 343998852 /nfs/dbraw/zinc/99/88/52/343998852.db2.gz UDTXBBPJSCNUFC-UHFFFAOYSA-N 0 0 196.166 0.234 20 30 ACEDRN CC1(C)OCC(C=O)=C1O 141129481 344003745 /nfs/dbraw/zinc/00/37/45/344003745.db2.gz QWUNLMCXVOCEMK-HWKANZROSA-N 0 0 142.154 0.806 20 30 ACEDRN N#CC1CN(C(=O)c2cscn2)C1 141201525 344004286 /nfs/dbraw/zinc/00/42/86/344004286.db2.gz XNRXPOWZWCZSMB-UHFFFAOYSA-N 0 0 193.231 0.739 20 30 ACEDRN CC#CCOC(=O)C(C)(C)O 141265207 344004835 /nfs/dbraw/zinc/00/48/35/344004835.db2.gz KFUYVJWBDJBFLN-UHFFFAOYSA-N 0 0 156.181 0.324 20 30 ACEDRN C=CCNC(=O)c1cnn(CC)c1 141328912 344005128 /nfs/dbraw/zinc/00/51/28/344005128.db2.gz QYUGQUDQWXQGED-UHFFFAOYSA-N 0 0 179.223 0.819 20 30 ACEDRN CCn1c(N)nc(C#N)c1C#N 141351428 344005368 /nfs/dbraw/zinc/00/53/68/344005368.db2.gz NNCMSGXWNJBTCZ-UHFFFAOYSA-N 0 0 161.168 0.229 20 30 ACEDRN C=CCNC(=O)CC(=O)OCC 141428625 344005619 /nfs/dbraw/zinc/00/56/19/344005619.db2.gz QCHCEDNQVBCWMC-UHFFFAOYSA-N 0 0 171.196 0.242 20 30 ACEDRN C=CCN1CCS(=O)CC1 141399731 344005649 /nfs/dbraw/zinc/00/56/49/344005649.db2.gz IGGAJTHBWIQODC-UHFFFAOYSA-N 0 0 159.254 0.237 20 30 ACEDRN N#CCCOCCN1CCOCC1 141723348 344007756 /nfs/dbraw/zinc/00/77/56/344007756.db2.gz XWBPILCPRFFSME-UHFFFAOYSA-N 0 0 184.239 0.249 20 30 ACEDRN N#Cc1coc(N)n1 141711945 344007863 /nfs/dbraw/zinc/00/78/63/344007863.db2.gz SQXSAKSTBAYJJW-UHFFFAOYSA-N 0 0 109.088 0.128 20 30 in-vitro ACEDRN C#CCNc1nc(C)cc(OC)n1 142033374 344009924 /nfs/dbraw/zinc/00/99/24/344009924.db2.gz NZUUQEPKIAFKOU-UHFFFAOYSA-N 0 0 177.207 0.839 20 30 ACEDRN CC(C)(CCO)NC(=O)CC#N 142192647 344010735 /nfs/dbraw/zinc/01/07/35/344010735.db2.gz CBOPDAQHRUZREN-UHFFFAOYSA-N 0 0 170.212 0.177 20 30 ACEDRN Cc1cc(C#N)cc(=O)[nH]1 142262258 344011377 /nfs/dbraw/zinc/01/13/77/344011377.db2.gz ZRTIICYQJUNXHJ-UHFFFAOYSA-N 0 0 134.138 0.555 20 30 ACEDRN Cn1cnnc1CS 142331728 344011928 /nfs/dbraw/zinc/01/19/28/344011928.db2.gz NMFYBOHRMSFZMO-UHFFFAOYSA-N 0 0 129.188 0.245 20 30 ACEDRN C=CCNC(=O)C1(C(=O)OC)CC1 142556362 344013527 /nfs/dbraw/zinc/01/35/27/344013527.db2.gz SNQJYDLDWNZZPC-UHFFFAOYSA-N 0 0 183.207 0.242 20 30 ACEDRN C=CC[C@H]1COC[C@@H]1O 142702849 344013713 /nfs/dbraw/zinc/01/37/13/344013713.db2.gz DVVPXYBQHQSSCX-BQBZGAKWSA-N 0 0 128.171 0.570 20 30 ACEDRN Cn1nncc1CS 142688645 344014098 /nfs/dbraw/zinc/01/40/98/344014098.db2.gz WMHBAPFXFGRHIH-UHFFFAOYSA-N 0 0 129.188 0.245 20 30 ACEDRN C#CCNC(=O)c1ccncc1C 142731342 344014402 /nfs/dbraw/zinc/01/44/02/344014402.db2.gz YLESDMAGGQRPEH-UHFFFAOYSA-N 0 0 174.203 0.753 20 30 ACEDRN c1ncc([C@@H]2CO2)cn1 142912746 344015730 /nfs/dbraw/zinc/01/57/30/344015730.db2.gz AYQJAJADYPHTQR-LURJTMIESA-N 0 0 122.127 0.548 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)C#C 143073027 344016538 /nfs/dbraw/zinc/01/65/38/344016538.db2.gz UKFHFUXIIJXPMI-YUMQZZPRSA-N 0 0 164.208 0.329 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)C#C 143072823 344016698 /nfs/dbraw/zinc/01/66/98/344016698.db2.gz UKFHFUXIIJXPMI-OCAPTIKFSA-N 0 0 164.208 0.329 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H](C)C#C 143073209 344016871 /nfs/dbraw/zinc/01/68/71/344016871.db2.gz UKFHFUXIIJXPMI-HTQZYQBOSA-N 0 0 164.208 0.329 20 30 ACEDRN C=C(C)CCS(C)(=O)=O 143444188 344019390 /nfs/dbraw/zinc/01/93/90/344019390.db2.gz LDTLPRXARGMUEG-UHFFFAOYSA-N 0 0 148.227 0.997 20 30 ACEDRN O=C(Cc1ccc(O)cc1)NO 143896840 344022954 /nfs/dbraw/zinc/02/29/54/344022954.db2.gz SYVWTQQJPWXPPB-UHFFFAOYSA-N 0 0 167.164 0.440 20 30 ACEDRN C=CCNC(=O)Cn1cc(C)cn1 144100030 344024510 /nfs/dbraw/zinc/02/45/10/344024510.db2.gz VFMMEGDPGALXAV-UHFFFAOYSA-N 0 0 179.223 0.494 20 30 ACEDRN N#Cc1c(F)cccc1C(N)=O 144789300 344029510 /nfs/dbraw/zinc/02/95/10/344029510.db2.gz RNCPPZJRKAPKNF-UHFFFAOYSA-N 0 0 164.139 0.796 20 30 ACEDRN C#CC(=O)NCc1cccs1 145975170 344037866 /nfs/dbraw/zinc/03/78/66/344037866.db2.gz YCUZZXHXGZIMAO-UHFFFAOYSA-N 0 0 165.217 0.998 20 30 ACEDRN CC(=O)Nc1ccc(C#N)nc1 147152046 344043094 /nfs/dbraw/zinc/04/30/94/344043094.db2.gz NFWMECNXXRBNTE-UHFFFAOYSA-N 0 0 161.164 0.912 20 30 ACEDRN C=CCC1=C[C@H](O)OC1=O 147036245 344043153 /nfs/dbraw/zinc/04/31/53/344043153.db2.gz HBAQRLSNYVHZKS-ZCFIWIBFSA-N 0 0 140.138 0.364 20 30 ACEDRN C=CCC1=C[C@@H](O)OC1=O 147036447 344043297 /nfs/dbraw/zinc/04/32/97/344043297.db2.gz HBAQRLSNYVHZKS-LURJTMIESA-N 0 0 140.138 0.364 20 30 ACEDRN N#Cc1csc(C(N)=O)c1 147390869 344043922 /nfs/dbraw/zinc/04/39/22/344043922.db2.gz PTMDBGBORDCFQQ-UHFFFAOYSA-N 0 0 152.178 0.719 20 30 ACEDRN C=CCc1c(O)n2nccc2[nH]c1=O 148306432 344052427 /nfs/dbraw/zinc/05/24/27/344052427.db2.gz GXUKXSNPFRGADJ-UHFFFAOYSA-N 0 0 191.190 0.869 20 30 ACEDRN C=C[C@H]1CCCCN1S(C)(=O)=O 148312062 344052589 /nfs/dbraw/zinc/05/25/89/344052589.db2.gz PJXVLJVJDCLXQO-QMMMGPOBSA-N 0 0 189.280 0.987 20 30 ACEDRN C=C[C@@H]1CCCCN1S(C)(=O)=O 148312270 344052686 /nfs/dbraw/zinc/05/26/86/344052686.db2.gz PJXVLJVJDCLXQO-MRVPVSSYSA-N 0 0 189.280 0.987 20 30 ACEDRN C=CCN1CCO[C@@H](C)C1 148516957 344055366 /nfs/dbraw/zinc/05/53/66/344055366.db2.gz PNZFMHFXRBTVEZ-QMMMGPOBSA-N 0 0 141.214 0.893 20 30 ACEDRN C=CCN1CCO[C@H](C)C1 148516734 344055375 /nfs/dbraw/zinc/05/53/75/344055375.db2.gz PNZFMHFXRBTVEZ-MRVPVSSYSA-N 0 0 141.214 0.893 20 30 ACEDRN C=CCNC(=O)N1C[C@H](C)O[C@H](C)C1 149367202 344064688 /nfs/dbraw/zinc/06/46/88/344064688.db2.gz PKKNRBAMGVROBD-DTORHVGOSA-N 0 0 198.266 0.991 20 30 ACEDRN CC(=O)Nc1ccc(C(=O)NO)cc1 149618281 344068598 /nfs/dbraw/zinc/06/85/98/344068598.db2.gz BBTXLOZXLJRPEK-UHFFFAOYSA-N 0 0 194.190 0.764 20 30 ACEDRN Cn1cc(CS)nn1 149709096 344070429 /nfs/dbraw/zinc/07/04/29/344070429.db2.gz QNJCYGPXGFFABC-UHFFFAOYSA-N 0 0 129.188 0.245 20 30 ACEDRN C[C@H]1CC[C@H](/C(N)=N/O)O1 149813393 344071368 /nfs/dbraw/zinc/07/13/68/344071368.db2.gz HQLGTSZLQOIACS-CRCLSJGQSA-N 0 0 144.174 0.300 20 30 ACEDRN C[C@H]1CC[C@@H](/C(N)=N/O)O1 149813804 344071426 /nfs/dbraw/zinc/07/14/26/344071426.db2.gz HQLGTSZLQOIACS-WHFBIAKZSA-N 0 0 144.174 0.300 20 30 ACEDRN C[C@@H]1CC[C@@H](/C(N)=N/O)O1 149813563 344071433 /nfs/dbraw/zinc/07/14/33/344071433.db2.gz HQLGTSZLQOIACS-UHNVWZDZSA-N 0 0 144.174 0.300 20 30 ACEDRN C[C@@H]1CC[C@H](/C(N)=N/O)O1 149813214 344071528 /nfs/dbraw/zinc/07/15/28/344071528.db2.gz HQLGTSZLQOIACS-RFZPGFLSSA-N 0 0 144.174 0.300 20 30 ACEDRN CC#CCN1CCN(C(C)=O)CC1 149884994 344072784 /nfs/dbraw/zinc/07/27/84/344072784.db2.gz CDVZFQRTKIUPMK-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN CN(CCC#N)c1cc(F)ncn1 149925994 344073854 /nfs/dbraw/zinc/07/38/54/344073854.db2.gz RZWHGTBQEMBUTG-UHFFFAOYSA-N 0 0 180.186 0.966 20 30 ACEDRN N#CCn1cnc(C#N)c1C#N 149955879 344074330 /nfs/dbraw/zinc/07/43/30/344074330.db2.gz VKRMQPMNVHRNFP-UHFFFAOYSA-N 0 0 157.136 0.150 20 30 ACEDRN N#CCCSc1nc(N)nc(N)n1 150081739 344076791 /nfs/dbraw/zinc/07/67/91/344076791.db2.gz HWNAYZVUSCGVDF-UHFFFAOYSA-N 0 0 196.239 0.042 20 30 ACEDRN C#CCNc1nccc(OC)n1 156112757 344080954 /nfs/dbraw/zinc/08/09/54/344080954.db2.gz MLFGJPSXONJGRY-UHFFFAOYSA-N 0 0 163.180 0.530 20 30 ACEDRN CC(C)CNC(=O)CN[C@@H](C)CC#N 157066984 344099836 /nfs/dbraw/zinc/09/98/36/344099836.db2.gz JKKONYLUDMVLEH-VIFPVBQESA-N 0 0 197.282 0.650 20 30 ACEDRN C[C@H](CC#N)NCC(=O)N1CCCC1 157063574 344099986 /nfs/dbraw/zinc/09/99/86/344099986.db2.gz PRAZTDFOCCOVRA-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN CC(C)CNC(=O)CN[C@H](C)CC#N 157067137 344100000 /nfs/dbraw/zinc/10/00/00/344100000.db2.gz JKKONYLUDMVLEH-SECBINFHSA-N 0 0 197.282 0.650 20 30 ACEDRN COCCCCn1cnc(C#N)n1 157162896 344101023 /nfs/dbraw/zinc/10/10/23/344101023.db2.gz USSRVEVMVFCROC-UHFFFAOYSA-N 0 0 180.211 0.576 20 30 ACEDRN COCCCCN(C)CC#N 157214793 344101488 /nfs/dbraw/zinc/10/14/88/344101488.db2.gz JEGFYLVQVCKNES-UHFFFAOYSA-N 0 0 156.229 0.868 20 30 ACEDRN COC(=O)C#Cc1ccc(F)cn1 157256386 344102171 /nfs/dbraw/zinc/10/21/71/344102171.db2.gz ZDIPURPNYDTHNS-UHFFFAOYSA-N 0 0 179.150 0.745 20 30 ACEDRN CC(C)OCC(=O)NCC#N 157550681 344108913 /nfs/dbraw/zinc/10/89/13/344108913.db2.gz JYMJNTQSSRICMT-UHFFFAOYSA-N 0 0 156.185 0.051 20 30 ACEDRN CC(C)OCC(=O)N(C)CC#N 157551513 344109124 /nfs/dbraw/zinc/10/91/24/344109124.db2.gz QHFODPUWGDHVON-UHFFFAOYSA-N 0 0 170.212 0.393 20 30 ACEDRN CC(C)OCC(=O)N[C@@H](C)C#N 157550385 344109259 /nfs/dbraw/zinc/10/92/59/344109259.db2.gz VNBDMHLQYREAFL-ZETCQYMHSA-N 0 0 170.212 0.440 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CSCN1 157646459 344111368 /nfs/dbraw/zinc/11/13/68/344111368.db2.gz QJVGROMQXIVXCN-NKWVEPMBSA-N 0 0 186.280 0.340 20 30 ACEDRN CCNC(=O)Nc1nn(C)cc1C#N 157673793 344111829 /nfs/dbraw/zinc/11/18/29/344111829.db2.gz VQKNETZQRVVTOT-UHFFFAOYSA-N 0 0 193.210 0.433 20 30 ACEDRN C#CC(=O)NCC1(CO)CCCCC1 157697283 344111889 /nfs/dbraw/zinc/11/18/89/344111889.db2.gz MLVRAODBANWRPK-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN CNC(=O)Nc1nn(C)cc1C#N 157673638 344111920 /nfs/dbraw/zinc/11/19/20/344111920.db2.gz QLKHVUKYLMMIKV-UHFFFAOYSA-N 0 0 179.183 0.043 20 30 ACEDRN CC#CCCN(C)CC(=O)OC 157760216 344113611 /nfs/dbraw/zinc/11/36/11/344113611.db2.gz LMSCSWMVSZUURF-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN CC[C@@H](CCO)NC(=O)C(C)(C)C#N 157852458 344115332 /nfs/dbraw/zinc/11/53/32/344115332.db2.gz CQXNYKNSILARNY-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC#CCCn1cnc(C(=O)OC)n1 157858975 344115557 /nfs/dbraw/zinc/11/55/57/344115557.db2.gz KIFCZHPCFDJJGW-UHFFFAOYSA-N 0 0 193.206 0.478 20 30 ACEDRN CC[C@H](CCO)NC(=O)C(C)(C)C#N 157852614 344115757 /nfs/dbraw/zinc/11/57/57/344115757.db2.gz CQXNYKNSILARNY-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CN(CCC#N)c1ncc(F)cn1 158581211 344129237 /nfs/dbraw/zinc/12/92/37/344129237.db2.gz OQQYPYJUYRZQSV-UHFFFAOYSA-N 0 0 180.186 0.966 20 30 ACEDRN CC1(C)CN(CCC#N)C[C@H](CO)O1 158655356 344130221 /nfs/dbraw/zinc/13/02/21/344130221.db2.gz SCXHASJERRFIKP-SECBINFHSA-N 0 0 198.266 0.372 20 30 ACEDRN CC1(C)CN(CCC#N)C[C@@H](CO)O1 158655490 344130366 /nfs/dbraw/zinc/13/03/66/344130366.db2.gz SCXHASJERRFIKP-VIFPVBQESA-N 0 0 198.266 0.372 20 30 ACEDRN CC[C@@](C)(OC)/C(N)=N/O 159141340 344139300 /nfs/dbraw/zinc/13/93/00/344139300.db2.gz FUHFAUFNJZARDK-ZCFIWIBFSA-N 0 0 146.190 0.548 20 30 ACEDRN C[C@H](CO)N(C)c1ccc(C#N)cn1 158828823 344133752 /nfs/dbraw/zinc/13/37/52/344133752.db2.gz TWYYGKSLPJUSGZ-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN CC#CCCNC(=O)N(C)C 158943447 344135618 /nfs/dbraw/zinc/13/56/18/344135618.db2.gz NQNXEHAWXFHAFJ-UHFFFAOYSA-N 0 0 154.213 0.671 20 30 ACEDRN C[C@H](CO)N(C)c1cccc(C#N)n1 158980884 344135925 /nfs/dbraw/zinc/13/59/25/344135925.db2.gz UIIZLIGYBJEOJS-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN N#Cc1ncn(CCCO)c1C#N 159000209 344136450 /nfs/dbraw/zinc/13/64/50/344136450.db2.gz OCLUXCLHQOHINW-UHFFFAOYSA-N 0 0 176.179 0.009 20 30 ACEDRN N#Cc1ncn(CCF)c1C#N 159001078 344136468 /nfs/dbraw/zinc/13/64/68/344136468.db2.gz UHSVSLVNCNJVKN-UHFFFAOYSA-N 0 0 164.143 0.596 20 30 ACEDRN C[C@H](CO)N(C)c1ccc(C#N)nc1 158995799 344136653 /nfs/dbraw/zinc/13/66/53/344136653.db2.gz STXHJJDRSILXIV-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN CCC(=O)Cn1cnc(C#N)c1C#N 158999897 344136709 /nfs/dbraw/zinc/13/67/09/344136709.db2.gz SDFCVOITYFEDKB-UHFFFAOYSA-N 0 0 188.190 0.606 20 30 ACEDRN C#CCNC(=O)c1cc(C)nnc1C 159066922 344138431 /nfs/dbraw/zinc/13/84/31/344138431.db2.gz UOVIOCYUEUEBMN-UHFFFAOYSA-N 0 0 189.218 0.456 20 30 ACEDRN N#CCCCCN1CCOC[C@H]1CO 159084547 344138832 /nfs/dbraw/zinc/13/88/32/344138832.db2.gz VHZCGMDTAGDDJW-SNVBAGLBSA-N 0 0 198.266 0.373 20 30 ACEDRN Cc1cc(C(=O)NCC#N)c(C)nn1 159108856 344138860 /nfs/dbraw/zinc/13/88/60/344138860.db2.gz WREFILDVHBIRJS-UHFFFAOYSA-N 0 0 190.206 0.347 20 30 ACEDRN CC(C)(C)OCC(=O)NCC#N 159090081 344138961 /nfs/dbraw/zinc/13/89/61/344138961.db2.gz MEJPJSVEYMNCLT-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@](C)(OC)/C(N)=N/O 159141200 344139749 /nfs/dbraw/zinc/13/97/49/344139749.db2.gz FUHFAUFNJZARDK-LURJTMIESA-N 0 0 146.190 0.548 20 30 ACEDRN CC(C)OCCNC(=O)CC#N 159195170 344140047 /nfs/dbraw/zinc/14/00/47/344140047.db2.gz RSGJKKIUUWRHFI-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN COC(C)(C)CNC(=O)CC#N 159195760 344140207 /nfs/dbraw/zinc/14/02/07/344140207.db2.gz YVLVFMDMZGBECN-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN C=CCNC(=O)N[C@H]1CCOC1 159225645 344140600 /nfs/dbraw/zinc/14/06/00/344140600.db2.gz WQOYRXAXPWDMIT-ZETCQYMHSA-N 0 0 170.212 0.261 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CCOC1 159225492 344140663 /nfs/dbraw/zinc/14/06/63/344140663.db2.gz WQOYRXAXPWDMIT-SSDOTTSWSA-N 0 0 170.212 0.261 20 30 ACEDRN Cc1nc(C)c(C(=O)NCCC#N)o1 159427772 344144686 /nfs/dbraw/zinc/14/46/86/344144686.db2.gz KAIKANULCYLCQV-UHFFFAOYSA-N 0 0 193.206 0.935 20 30 ACEDRN Cc1ncoc1C(=O)NCCC#N 159427916 344144742 /nfs/dbraw/zinc/14/47/42/344144742.db2.gz OPLXSCMCFQXHQG-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN CCOC(C)(C)CNC(=O)CC#N 159439931 344145181 /nfs/dbraw/zinc/14/51/81/344145181.db2.gz PJBWBHHRXXVDHH-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN Cc1ncoc1C(=O)NO 159472078 344145678 /nfs/dbraw/zinc/14/56/78/344145678.db2.gz QOYBJDAELILDEY-UHFFFAOYSA-N 0 0 142.114 0.102 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1(C)CCOCC1 159473607 344145790 /nfs/dbraw/zinc/14/57/90/344145790.db2.gz XNYIUCUUPUURLB-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)C(=O)NC1(C)CCOCC1 159473716 344145997 /nfs/dbraw/zinc/14/59/97/344145997.db2.gz XNYIUCUUPUURLB-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC1(NC(=O)CC#N)CCC1 159728892 344151174 /nfs/dbraw/zinc/15/11/74/344151174.db2.gz XYCGVWYUGUQKOJ-UHFFFAOYSA-N 0 0 152.197 0.959 20 30 ACEDRN N/C(=N/O)c1cc(O)cc(F)c1 159747150 344151894 /nfs/dbraw/zinc/15/18/94/344151894.db2.gz XUPDBVFKOHBFCX-UHFFFAOYSA-N 0 0 170.143 0.626 20 30 ACEDRN C#CC(=O)NCc1ccc(O)cc1 159890694 344154048 /nfs/dbraw/zinc/15/40/48/344154048.db2.gz PIHSVNAAMNGEHZ-UHFFFAOYSA-N 0 0 175.187 0.642 20 30 ACEDRN CC[C@@H](CCO)NC(=O)[C@@H](C)C#N 160118221 344158583 /nfs/dbraw/zinc/15/85/83/344158583.db2.gz FXVWLCOBJHZAPI-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](CCO)NC(=O)[C@H](C)C#N 160118616 344158675 /nfs/dbraw/zinc/15/86/75/344158675.db2.gz FXVWLCOBJHZAPI-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](CCO)NC(=O)[C@@H](C)C#N 160118350 344158689 /nfs/dbraw/zinc/15/86/89/344158689.db2.gz FXVWLCOBJHZAPI-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](O)CCN(C)C(=O)CC#N 160219255 344160127 /nfs/dbraw/zinc/16/01/27/344160127.db2.gz FWWWOFFCGGAJHY-ZETCQYMHSA-N 0 0 170.212 0.129 20 30 ACEDRN C[C@@H](O)CCN(C)C(=O)CC#N 160219387 344160138 /nfs/dbraw/zinc/16/01/38/344160138.db2.gz FWWWOFFCGGAJHY-SSDOTTSWSA-N 0 0 170.212 0.129 20 30 ACEDRN N#CCN1CC[C@H]2NC(=O)CC[C@@H]2C1 160280687 344161366 /nfs/dbraw/zinc/16/13/66/344161366.db2.gz CXUMHOBOKRIIRA-RKDXNWHRSA-N 0 0 193.250 0.110 20 30 ACEDRN N#CCN1CC[C@@H]2NC(=O)CC[C@@H]2C1 160280562 344161634 /nfs/dbraw/zinc/16/16/34/344161634.db2.gz CXUMHOBOKRIIRA-BDAKNGLRSA-N 0 0 193.250 0.110 20 30 ACEDRN N#CCN1CC[C@@H]2NC(=O)CC[C@H]2C1 160280294 344161648 /nfs/dbraw/zinc/16/16/48/344161648.db2.gz CXUMHOBOKRIIRA-IUCAKERBSA-N 0 0 193.250 0.110 20 30 ACEDRN N#CCN1CC[C@H]2NC(=O)CC[C@H]2C1 160280413 344161755 /nfs/dbraw/zinc/16/17/55/344161755.db2.gz CXUMHOBOKRIIRA-DTWKUNHWSA-N 0 0 193.250 0.110 20 30 ACEDRN CCN(CCCO)C(=O)C(C)(C)C#N 160299453 344162336 /nfs/dbraw/zinc/16/23/36/344162336.db2.gz IQBJYIBBUJAGDO-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN CCN(CCCO)C(=O)[C@H](C)C#N 160310153 344162493 /nfs/dbraw/zinc/16/24/93/344162493.db2.gz RGCJWJDVHYNYQU-MRVPVSSYSA-N 0 0 184.239 0.377 20 30 ACEDRN CNC(=O)N(CCC#N)CCOC 160330764 344162772 /nfs/dbraw/zinc/16/27/72/344162772.db2.gz BKRSSXOHFFQTDT-UHFFFAOYSA-N 0 0 185.227 0.188 20 30 ACEDRN CCN(CCCO)C(=O)[C@@H](C)C#N 160309999 344162817 /nfs/dbraw/zinc/16/28/17/344162817.db2.gz RGCJWJDVHYNYQU-QMMMGPOBSA-N 0 0 184.239 0.377 20 30 ACEDRN CNC(=O)N(C)[C@@H](C)CC#N 160330489 344162906 /nfs/dbraw/zinc/16/29/06/344162906.db2.gz AXZPMJRKVNTIJB-LURJTMIESA-N 0 0 155.201 0.560 20 30 ACEDRN CNC(=O)N(C)[C@H](C)CC#N 160330623 344162982 /nfs/dbraw/zinc/16/29/82/344162982.db2.gz AXZPMJRKVNTIJB-ZCFIWIBFSA-N 0 0 155.201 0.560 20 30 ACEDRN Cn1cnn(CC2(CC#N)CC2)c1=O 160405845 344165188 /nfs/dbraw/zinc/16/51/88/344165188.db2.gz UDWMDIUIXMKFJR-UHFFFAOYSA-N 0 0 192.222 0.276 20 30 ACEDRN C=C(C)CNC(=O)CCCCO 160409553 344165234 /nfs/dbraw/zinc/16/52/34/344165234.db2.gz WAUHWFUANSTTEP-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN CO[C@H](C)C(=O)N(C)CCC#N 160513634 344167951 /nfs/dbraw/zinc/16/79/51/344167951.db2.gz LOEJUTRWNKRLAF-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CO[C@@H](C)C(=O)N(C)CCC#N 160513505 344168126 /nfs/dbraw/zinc/16/81/26/344168126.db2.gz LOEJUTRWNKRLAF-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CC#CCNC(=O)NCCC 160549512 344169534 /nfs/dbraw/zinc/16/95/34/344169534.db2.gz MBHNTBSPPYORBQ-UHFFFAOYSA-N 0 0 154.213 0.719 20 30 ACEDRN CO[C@H](C)C(=O)N(C)C[C@H](C)C#N 160559709 344169543 /nfs/dbraw/zinc/16/95/43/344169543.db2.gz UZGFSYZNRODZLM-HTQZYQBOSA-N 0 0 184.239 0.639 20 30 ACEDRN CO[C@@H](C)C(=O)N(C)C[C@H](C)C#N 160559941 344169573 /nfs/dbraw/zinc/16/95/73/344169573.db2.gz UZGFSYZNRODZLM-SFYZADRCSA-N 0 0 184.239 0.639 20 30 ACEDRN CC#CCNC(=O)NC(C)C 160548776 344169639 /nfs/dbraw/zinc/16/96/39/344169639.db2.gz UBYNYBBKORYFPB-UHFFFAOYSA-N 0 0 154.213 0.717 20 30 ACEDRN CC#CCNC(=O)NCC 160550476 344169644 /nfs/dbraw/zinc/16/96/44/344169644.db2.gz QCBKTVWRHWWPQC-UHFFFAOYSA-N 0 0 140.186 0.329 20 30 ACEDRN CO[C@H](C)C(=O)N(C)C[C@@H](C)C#N 160559827 344169689 /nfs/dbraw/zinc/16/96/89/344169689.db2.gz UZGFSYZNRODZLM-JGVFFNPUSA-N 0 0 184.239 0.639 20 30 ACEDRN CO[C@@H](C)C(=O)N(C)C[C@@H](C)C#N 160560059 344169888 /nfs/dbraw/zinc/16/98/88/344169888.db2.gz UZGFSYZNRODZLM-YUMQZZPRSA-N 0 0 184.239 0.639 20 30 ACEDRN CO[C@H](C)C(=O)N1CCC(C#N)CC1 160571049 344170384 /nfs/dbraw/zinc/17/03/84/344170384.db2.gz YLAPMQFQIGECFF-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@@H](C)OC 160573587 344170390 /nfs/dbraw/zinc/17/03/90/344170390.db2.gz KBFSODQEZHMTPK-APPZFPTMSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](C)OC 160588567 344170707 /nfs/dbraw/zinc/17/07/07/344170707.db2.gz NCORJDZNNZMBAG-NKWVEPMBSA-N 0 0 170.212 0.440 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H](C)OC 160587677 344170915 /nfs/dbraw/zinc/17/09/15/344170915.db2.gz WTARHJGAJZDORE-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H](C)OC 160587908 344170922 /nfs/dbraw/zinc/17/09/22/344170922.db2.gz WTARHJGAJZDORE-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](C)OC 160588431 344170940 /nfs/dbraw/zinc/17/09/40/344170940.db2.gz NCORJDZNNZMBAG-BQBZGAKWSA-N 0 0 170.212 0.440 20 30 ACEDRN CO[C@H](C)C(=O)N[C@H](C)CC#N 160586264 344170951 /nfs/dbraw/zinc/17/09/51/344170951.db2.gz CTTJUUHYYDOFCB-RNFRBKRXSA-N 0 0 170.212 0.440 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@@H](C)CC#N 160586393 344170958 /nfs/dbraw/zinc/17/09/58/344170958.db2.gz CTTJUUHYYDOFCB-BQBZGAKWSA-N 0 0 170.212 0.440 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@@H](C)OC 160587795 344170975 /nfs/dbraw/zinc/17/09/75/344170975.db2.gz WTARHJGAJZDORE-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H](C)OC 160588055 344171012 /nfs/dbraw/zinc/17/10/12/344171012.db2.gz WTARHJGAJZDORE-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@H](C)CC#N 160586524 344171026 /nfs/dbraw/zinc/17/10/26/344171026.db2.gz CTTJUUHYYDOFCB-RQJHMYQMSA-N 0 0 170.212 0.440 20 30 ACEDRN CO[C@H](C)C(=O)N[C@@H](C)CC#N 160586135 344171034 /nfs/dbraw/zinc/17/10/34/344171034.db2.gz CTTJUUHYYDOFCB-NKWVEPMBSA-N 0 0 170.212 0.440 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](C)OC 160588311 344171041 /nfs/dbraw/zinc/17/10/41/344171041.db2.gz NCORJDZNNZMBAG-RNFRBKRXSA-N 0 0 170.212 0.440 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](C)OC 160588195 344171058 /nfs/dbraw/zinc/17/10/58/344171058.db2.gz NCORJDZNNZMBAG-RQJHMYQMSA-N 0 0 170.212 0.440 20 30 ACEDRN CO[C@@H](C)C(=O)N(C)[C@H](C)CC#N 160600439 344171369 /nfs/dbraw/zinc/17/13/69/344171369.db2.gz OJEVPRRVKNKLSD-SFYZADRCSA-N 0 0 184.239 0.782 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H](C)OC 160598279 344171379 /nfs/dbraw/zinc/17/13/79/344171379.db2.gz URBSSNLZUHXWFA-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CO[C@H](C)C(=O)N(C)[C@@H](C)CC#N 160600018 344171407 /nfs/dbraw/zinc/17/14/07/344171407.db2.gz OJEVPRRVKNKLSD-JGVFFNPUSA-N 0 0 184.239 0.782 20 30 ACEDRN CO[C@H](C)C(=O)N(C)[C@H](C)CC#N 160600157 344171488 /nfs/dbraw/zinc/17/14/88/344171488.db2.gz OJEVPRRVKNKLSD-HTQZYQBOSA-N 0 0 184.239 0.782 20 30 ACEDRN CO[C@@H](C)C(=O)NCCCCC#N 160599690 344171510 /nfs/dbraw/zinc/17/15/10/344171510.db2.gz DCTQFWMEGZMMPN-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@H](C)C(=O)NC[C@@H](C)C#N 160619882 344171653 /nfs/dbraw/zinc/17/16/53/344171653.db2.gz CZTDZKCEUXDECX-NKWVEPMBSA-N 0 0 170.212 0.297 20 30 ACEDRN CO[C@H](C)C(=O)N[C@@H](C#N)C(C)C 160619377 344171747 /nfs/dbraw/zinc/17/17/47/344171747.db2.gz SEOAMKQZFOLYRP-SFYZADRCSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@@H](C#N)C(C)C 160619621 344171751 /nfs/dbraw/zinc/17/17/51/344171751.db2.gz SEOAMKQZFOLYRP-YUMQZZPRSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@H](C#N)C(C)C 160619496 344171834 /nfs/dbraw/zinc/17/18/34/344171834.db2.gz SEOAMKQZFOLYRP-JGVFFNPUSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@@H](C)C(=O)NC[C@H](C)C#N 160620006 344171947 /nfs/dbraw/zinc/17/19/47/344171947.db2.gz CZTDZKCEUXDECX-RQJHMYQMSA-N 0 0 170.212 0.297 20 30 ACEDRN CO[C@H](C)C(=O)N[C@H](C#N)C(C)C 160619241 344171950 /nfs/dbraw/zinc/17/19/50/344171950.db2.gz SEOAMKQZFOLYRP-HTQZYQBOSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@@H](C)C(=O)NC[C@@H](C)C#N 160620139 344171968 /nfs/dbraw/zinc/17/19/68/344171968.db2.gz CZTDZKCEUXDECX-BQBZGAKWSA-N 0 0 170.212 0.297 20 30 ACEDRN CO[C@H](C)C(=O)NC[C@H](C)C#N 160619755 344172006 /nfs/dbraw/zinc/17/20/06/344172006.db2.gz CZTDZKCEUXDECX-RNFRBKRXSA-N 0 0 170.212 0.297 20 30 ACEDRN CC#CCNC(=O)c1cn[nH]c1 160651450 344172827 /nfs/dbraw/zinc/17/28/27/344172827.db2.gz DBRHMETYWZMMHV-UHFFFAOYSA-N 0 0 163.180 0.163 20 30 ACEDRN C=C(C)CNC(=O)[C@H](C)C#N 160655557 344173052 /nfs/dbraw/zinc/17/30/52/344173052.db2.gz RMBURWGOSPHYOB-SSDOTTSWSA-N 0 0 152.197 0.838 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](C)C#N 160655446 344173154 /nfs/dbraw/zinc/17/31/54/344173154.db2.gz RMBURWGOSPHYOB-ZETCQYMHSA-N 0 0 152.197 0.838 20 30 ACEDRN CC#CCNC(=O)c1cncc(O)c1 160654228 344173299 /nfs/dbraw/zinc/17/32/99/344173299.db2.gz ACJCTKSJOQYNHI-UHFFFAOYSA-N 0 0 190.202 0.540 20 30 ACEDRN C[C@H](CO)Sc1nccnc1C#N 160685167 344173709 /nfs/dbraw/zinc/17/37/09/344173709.db2.gz SLSGXIZDKZQLJA-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](CO)Sc1nccnc1C#N 160685036 344174071 /nfs/dbraw/zinc/17/40/71/344174071.db2.gz SLSGXIZDKZQLJA-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C=CCNC(=O)CS[C@@H](C)CO 160694271 344174279 /nfs/dbraw/zinc/17/42/79/344174279.db2.gz UNADSPSVVCINFG-ZETCQYMHSA-N 0 0 189.280 0.403 20 30 ACEDRN C=CCNC(=O)CS[C@H](C)CO 160694394 344174484 /nfs/dbraw/zinc/17/44/84/344174484.db2.gz UNADSPSVVCINFG-SSDOTTSWSA-N 0 0 189.280 0.403 20 30 ACEDRN C[C@H](CO)SCC#N 160732160 344175865 /nfs/dbraw/zinc/17/58/65/344175865.db2.gz OKBIRXOYBMNUDO-RXMQYKEDSA-N 0 0 131.200 0.624 20 30 ACEDRN C[C@@H](CO)SCC#N 160732012 344176069 /nfs/dbraw/zinc/17/60/69/344176069.db2.gz OKBIRXOYBMNUDO-YFKPBYRVSA-N 0 0 131.200 0.624 20 30 ACEDRN CC#CCNc1nccc(OC)n1 160747630 344176636 /nfs/dbraw/zinc/17/66/36/344176636.db2.gz RGQNQLCIPDNEDA-UHFFFAOYSA-N 0 0 177.207 0.920 20 30 ACEDRN C=C(C)Cn1cccnc1=O 160871095 344179478 /nfs/dbraw/zinc/17/94/78/344179478.db2.gz XRRZGAUVEJYVMO-UHFFFAOYSA-N 0 0 150.181 0.819 20 30 ACEDRN C[C@H](CCO)NC(=O)C1(C#N)CCC1 160869088 344179459 /nfs/dbraw/zinc/17/94/59/344179459.db2.gz RXGBRSUQKWUSCN-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H](CCO)NC(=O)C1(C#N)CCC1 160868945 344179469 /nfs/dbraw/zinc/17/94/69/344179469.db2.gz RXGBRSUQKWUSCN-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN C#CCCCN1CCS(=O)CC1 161123881 344185724 /nfs/dbraw/zinc/18/57/24/344185724.db2.gz YNYLVOWSFGOOCN-UHFFFAOYSA-N 0 0 185.292 0.464 20 30 ACEDRN C#CCNC(=O)c1coc(C)c1 161627911 344194896 /nfs/dbraw/zinc/19/48/96/344194896.db2.gz QJINOVBNRKBEEM-UHFFFAOYSA-N 0 0 163.176 0.951 20 30 ACEDRN Cn1ncnc1NC(=O)C(C)(C)C#N 161768674 344197632 /nfs/dbraw/zinc/19/76/32/344197632.db2.gz JXEMAFAFCNITOC-UHFFFAOYSA-N 0 0 193.210 0.303 20 30 ACEDRN C[C@@H](O)[C@H]1CCN(C(=O)CC#N)C1 161844179 344199116 /nfs/dbraw/zinc/19/91/16/344199116.db2.gz JSHYXGRFIAWQJD-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](CC#N)N[C@H](C)C(=O)NC1CC1 161845457 344199152 /nfs/dbraw/zinc/19/91/52/344199152.db2.gz ICLXTTNEFIWNHO-HTQZYQBOSA-N 0 0 195.266 0.545 20 30 ACEDRN C[C@@H](CC#N)N[C@H](C)C(=O)NC1CC1 161845331 344199269 /nfs/dbraw/zinc/19/92/69/344199269.db2.gz ICLXTTNEFIWNHO-JGVFFNPUSA-N 0 0 195.266 0.545 20 30 ACEDRN C[C@H](O)[C@@H]1CCN(C(=O)CC#N)C1 161843765 344199391 /nfs/dbraw/zinc/19/93/91/344199391.db2.gz JSHYXGRFIAWQJD-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](O)[C@@H]1CCN(C(=O)CC#N)C1 161843894 344199461 /nfs/dbraw/zinc/19/94/61/344199461.db2.gz JSHYXGRFIAWQJD-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](O)[C@H]1CCN(C(=O)CC#N)C1 161844027 344199488 /nfs/dbraw/zinc/19/94/88/344199488.db2.gz JSHYXGRFIAWQJD-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](CC#N)N[C@@H](C)C(=O)NC1CC1 161845074 344199506 /nfs/dbraw/zinc/19/95/06/344199506.db2.gz ICLXTTNEFIWNHO-YUMQZZPRSA-N 0 0 195.266 0.545 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NC(C)(C)C#N)CO1 162079610 344203329 /nfs/dbraw/zinc/20/33/29/344203329.db2.gz HDIMIVNTLUTEFD-YUMQZZPRSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NCCCC#N)CO1 162083341 344203089 /nfs/dbraw/zinc/20/30/89/344203089.db2.gz XUBMFAQQUKOIGI-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NC(C)(C)C#N)CO1 162079675 344203161 /nfs/dbraw/zinc/20/31/61/344203161.db2.gz HDIMIVNTLUTEFD-HTQZYQBOSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CO[C@H](C)C1 162079923 344203177 /nfs/dbraw/zinc/20/31/77/344203177.db2.gz HORRTOPLJVVHHR-RNJXMRFFSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CO[C@@H](C)C1 162080034 344203203 /nfs/dbraw/zinc/20/32/03/344203203.db2.gz HORRTOPLJVVHHR-FXQIFTODSA-N 0 0 182.223 0.440 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CO[C@@H](C)C1 162080534 344203240 /nfs/dbraw/zinc/20/32/40/344203240.db2.gz CDBJDZWXOOONNA-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@H]1CO[C@H](C)C1 162082261 344203271 /nfs/dbraw/zinc/20/32/71/344203271.db2.gz NGGWHBOKBKZLFS-DJLDLDEBSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NC(C)(C)C#N)CO1 162079799 344203283 /nfs/dbraw/zinc/20/32/83/344203283.db2.gz HDIMIVNTLUTEFD-JGVFFNPUSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NCCCC#N)CO1 162083199 344203311 /nfs/dbraw/zinc/20/33/11/344203311.db2.gz XUBMFAQQUKOIGI-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NCCCC#N)CO1 162083470 344203317 /nfs/dbraw/zinc/20/33/17/344203317.db2.gz XUBMFAQQUKOIGI-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NC(C)(C)C#N)CO1 162079519 344203354 /nfs/dbraw/zinc/20/33/54/344203354.db2.gz HDIMIVNTLUTEFD-SFYZADRCSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CO[C@@H](C)C1 162080661 344203362 /nfs/dbraw/zinc/20/33/62/344203362.db2.gz CDBJDZWXOOONNA-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CO[C@@H](C)C1 162080424 344203366 /nfs/dbraw/zinc/20/33/66/344203366.db2.gz CDBJDZWXOOONNA-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CO[C@H](C)C1 162080158 344203394 /nfs/dbraw/zinc/20/33/94/344203394.db2.gz HORRTOPLJVVHHR-XLPZGREQSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NCCCC#N)CO1 162083067 344203442 /nfs/dbraw/zinc/20/34/42/344203442.db2.gz XUBMFAQQUKOIGI-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)[C@@H]1CO[C@H](C)C1 162081990 344203464 /nfs/dbraw/zinc/20/34/64/344203464.db2.gz NGGWHBOKBKZLFS-YIZRAAEISA-N 0 0 196.250 0.782 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CO[C@@H](C)C1 162080792 344203472 /nfs/dbraw/zinc/20/34/72/344203472.db2.gz CDBJDZWXOOONNA-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CO[C@@H](C)C1 162080282 344203478 /nfs/dbraw/zinc/20/34/78/344203478.db2.gz HORRTOPLJVVHHR-BIIVOSGPSA-N 0 0 182.223 0.440 20 30 ACEDRN C=CCCNC(=O)c1nnc[nH]1 162205437 344205230 /nfs/dbraw/zinc/20/52/30/344205230.db2.gz MUXGTJPGZNRATB-UHFFFAOYSA-N 0 0 166.184 0.111 20 30 ACEDRN CC(C)OCC(=O)NC(C)(C)C#N 162352859 344206525 /nfs/dbraw/zinc/20/65/25/344206525.db2.gz FMSBYZZRJSJZCU-UHFFFAOYSA-N 0 0 184.239 0.830 20 30 ACEDRN CC(C)(C)OCCn1cnc(C#N)n1 162360784 344206753 /nfs/dbraw/zinc/20/67/53/344206753.db2.gz ZZBIVPNNXMBMDY-UHFFFAOYSA-N 0 0 194.238 0.965 20 30 ACEDRN C#CCNC(=O)[C@H]1CO[C@H](C)C1 162359680 344206770 /nfs/dbraw/zinc/20/67/70/344206770.db2.gz ZLGKTYNZAOYFQZ-HTQZYQBOSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CO[C@H](C)C1 162364828 344206804 /nfs/dbraw/zinc/20/68/04/344206804.db2.gz LQOAEKDBFXWMFP-YIZRAAEISA-N 0 0 181.235 0.549 20 30 ACEDRN CCN(CC#N)C(=O)COC(C)C 162361419 344206823 /nfs/dbraw/zinc/20/68/23/344206823.db2.gz PAXSTFHLSWUDBN-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CC(C)OCC(=O)N(CC#N)CC#N 162370449 344206885 /nfs/dbraw/zinc/20/68/85/344206885.db2.gz VEEPQMCODWJVFB-UHFFFAOYSA-N 0 0 195.222 0.287 20 30 ACEDRN C#CCNC(=O)[C@@H]1CO[C@H](C)C1 162359468 344206919 /nfs/dbraw/zinc/20/69/19/344206919.db2.gz ZLGKTYNZAOYFQZ-SFYZADRCSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)[C@@H]1CO[C@@H](C)C1 162359573 344206929 /nfs/dbraw/zinc/20/69/29/344206929.db2.gz ZLGKTYNZAOYFQZ-YUMQZZPRSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CO[C@@H](C)C1 162364960 344206935 /nfs/dbraw/zinc/20/69/35/344206935.db2.gz LQOAEKDBFXWMFP-CIUDSAMLSA-N 0 0 181.235 0.549 20 30 ACEDRN CC[C@H](C#N)NC(=O)COC(C)C 162375093 344206947 /nfs/dbraw/zinc/20/69/47/344206947.db2.gz JDPJMLYDJIYDSP-MRVPVSSYSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CCNC(=O)COc1cccnc1 162375532 344206953 /nfs/dbraw/zinc/20/69/53/344206953.db2.gz WZVRIWPGWAWRAV-UHFFFAOYSA-N 0 0 192.218 0.763 20 30 ACEDRN CC[C@@H](C#N)NC(=O)COC(C)C 162374981 344206972 /nfs/dbraw/zinc/20/69/72/344206972.db2.gz JDPJMLYDJIYDSP-QMMMGPOBSA-N 0 0 184.239 0.830 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CO[C@@H](C)C1 162365214 344207057 /nfs/dbraw/zinc/20/70/57/344207057.db2.gz LQOAEKDBFXWMFP-XHNCKOQMSA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CO[C@H](C)C1 162365083 344207062 /nfs/dbraw/zinc/20/70/62/344207062.db2.gz LQOAEKDBFXWMFP-DJLDLDEBSA-N 0 0 181.235 0.549 20 30 ACEDRN CC(C)OCC(=O)NC[C@H](C)C#N 162397254 344207305 /nfs/dbraw/zinc/20/73/05/344207305.db2.gz RKSAGNIZYWUADC-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN CC(C)OCC(=O)NC[C@@H](C)C#N 162397139 344207638 /nfs/dbraw/zinc/20/76/38/344207638.db2.gz RKSAGNIZYWUADC-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CCNC(=O)COc1cccnc1 162377735 344207677 /nfs/dbraw/zinc/20/76/77/344207677.db2.gz ZFUIMJDTYRCBPT-UHFFFAOYSA-N 0 0 191.190 0.100 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@@H](CO)C1 162673475 344212228 /nfs/dbraw/zinc/21/22/28/344212228.db2.gz KSZPMDVNTPENRC-MRVPVSSYSA-N 0 0 196.250 0.377 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@H](CO)C1 162673350 344212306 /nfs/dbraw/zinc/21/23/06/344212306.db2.gz KSZPMDVNTPENRC-QMMMGPOBSA-N 0 0 196.250 0.377 20 30 ACEDRN C=C(Cl)CNC(=O)CC#N 162764906 344213726 /nfs/dbraw/zinc/21/37/26/344213726.db2.gz SVBOWYWTXFSCMB-UHFFFAOYSA-N 0 0 158.588 0.769 20 30 ACEDRN C#CC(=O)N(C)CC1(O)CCCC1 162788174 344214191 /nfs/dbraw/zinc/21/41/91/344214191.db2.gz JGGXYGLJVSIUOL-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN CCC(O)(CC)CN(C)CC#N 163005893 344217807 /nfs/dbraw/zinc/21/78/07/344217807.db2.gz PWLOSVBYWDEOKM-UHFFFAOYSA-N 0 0 170.256 0.993 20 30 ACEDRN C=C(C)CN(C)C(=O)NC 163086227 344219351 /nfs/dbraw/zinc/21/93/51/344219351.db2.gz NFESORMTSMLLPS-UHFFFAOYSA-N 0 0 142.202 0.834 20 30 ACEDRN C[C@H]1CN(C(=O)[C@H](C)C#N)C[C@@H](C)O1 163206346 344220325 /nfs/dbraw/zinc/22/03/25/344220325.db2.gz PFJQCHZJAHOJAE-HLTSFMKQSA-N 0 0 196.250 0.782 20 30 ACEDRN CC(C)NC(=O)CCNCCC#N 163191518 344220509 /nfs/dbraw/zinc/22/05/09/344220509.db2.gz DZMWKIZLNPCASB-UHFFFAOYSA-N 0 0 183.255 0.404 20 30 ACEDRN CC(C)(C)NC(=O)CCNCCC#N 163201939 344220641 /nfs/dbraw/zinc/22/06/41/344220641.db2.gz SKVVOCOEFIPIEL-UHFFFAOYSA-N 0 0 197.282 0.794 20 30 ACEDRN N#CCNC(=O)c1cccc(O)c1O 163264798 344220879 /nfs/dbraw/zinc/22/08/79/344220879.db2.gz XNPWVSSQZAHSGN-UHFFFAOYSA-N 0 0 192.174 0.351 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CCOC1 163349684 344222454 /nfs/dbraw/zinc/22/24/54/344222454.db2.gz YENYELCHZBQDNL-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CCOC1 163349791 344222623 /nfs/dbraw/zinc/22/26/23/344222623.db2.gz YENYELCHZBQDNL-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C#N)CCC1 163414731 344223467 /nfs/dbraw/zinc/22/34/67/344223467.db2.gz YSPZRHAHRJTQLP-QMMMGPOBSA-N 0 0 176.219 0.818 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C#N)CCC1 163414855 344223508 /nfs/dbraw/zinc/22/35/08/344223508.db2.gz YSPZRHAHRJTQLP-MRVPVSSYSA-N 0 0 176.219 0.818 20 30 ACEDRN COc1cc(C#N)ccc1NCCO 163449782 344223728 /nfs/dbraw/zinc/22/37/28/344223728.db2.gz BSVBSGNBUOLIQL-UHFFFAOYSA-N 0 0 192.218 0.971 20 30 ACEDRN CCS(=O)(=O)NCC(C)(C)C#N 163497079 344224172 /nfs/dbraw/zinc/22/41/72/344224172.db2.gz VJNMLJGJMDWKSD-UHFFFAOYSA-N 0 0 190.268 0.475 20 30 ACEDRN COc1cc(/C(N)=N/O)ccc1N 163539043 344224689 /nfs/dbraw/zinc/22/46/89/344224689.db2.gz SJGSFPDWNRDBGG-UHFFFAOYSA-N 0 0 181.195 0.372 20 30 ACEDRN CC#CCCNC(=O)c1cnns1 163683530 344226694 /nfs/dbraw/zinc/22/66/94/344226694.db2.gz FBDGMXCRSUAOFR-UHFFFAOYSA-N 0 0 195.247 0.681 20 30 ACEDRN CC(C)(O)Cn1cnc(C#N)c1C#N 163721148 344227961 /nfs/dbraw/zinc/22/79/61/344227961.db2.gz RUWYZKIZMNNWHL-UHFFFAOYSA-N 0 0 190.206 0.397 20 30 ACEDRN CCNC(=O)NCC(C)(C)C#N 163728490 344227980 /nfs/dbraw/zinc/22/79/80/344227980.db2.gz ZMXJTIBVISOLPQ-UHFFFAOYSA-N 0 0 169.228 0.855 20 30 ACEDRN CC(C)(C#N)CNC(N)=O 163728321 344228077 /nfs/dbraw/zinc/22/80/77/344228077.db2.gz BYACKTJCGHXDOG-UHFFFAOYSA-N 0 0 141.174 0.204 20 30 ACEDRN CN(C)C(=O)NCC(C)(C)C#N 163730302 344228449 /nfs/dbraw/zinc/22/84/49/344228449.db2.gz QLADYILALIWXQB-UHFFFAOYSA-N 0 0 169.228 0.807 20 30 ACEDRN CO[C@@H](C)C(=O)NCC(C)(C)C#N 163784951 344229639 /nfs/dbraw/zinc/22/96/39/344229639.db2.gz UARIVGQWVRMQJX-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](C)C(=O)NCC(C)(C)C#N 163785072 344229852 /nfs/dbraw/zinc/22/98/52/344229852.db2.gz UARIVGQWVRMQJX-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN CCOCC(=O)NCC(C)(C)C#N 163790234 344230164 /nfs/dbraw/zinc/23/01/64/344230164.db2.gz MVVNVVFFRJNONR-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN CO[C@H](C)C(=O)N1CCC[C@@H](C#N)C1 163827302 344230615 /nfs/dbraw/zinc/23/06/15/344230615.db2.gz UPLHRCFGLVVULZ-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@H](C)C(=O)N1CCC[C@H](C#N)C1 163827089 344230630 /nfs/dbraw/zinc/23/06/30/344230630.db2.gz UPLHRCFGLVVULZ-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H](C)OC 163825776 344230659 /nfs/dbraw/zinc/23/06/59/344230659.db2.gz GJQJUQJXSHARLS-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@@H](C)C(=O)N1CCC[C@@H](C#N)C1 163827190 344230679 /nfs/dbraw/zinc/23/06/79/344230679.db2.gz UPLHRCFGLVVULZ-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H](C)OC 163825522 344230768 /nfs/dbraw/zinc/23/07/68/344230768.db2.gz GJQJUQJXSHARLS-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H](C)OC 163825890 344230776 /nfs/dbraw/zinc/23/07/76/344230776.db2.gz GJQJUQJXSHARLS-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@H](C)C(=O)Nc1n[nH]cc1C#N 163827556 344230787 /nfs/dbraw/zinc/23/07/87/344230787.db2.gz MPDBOOSVVRMJSY-RXMQYKEDSA-N 0 0 194.194 0.255 20 30 ACEDRN CO[C@@H](C)C(=O)NCCCC#N 163825278 344230789 /nfs/dbraw/zinc/23/07/89/344230789.db2.gz KEJYEACBZQZBSQ-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CO[C@@H](C)C(=O)Nc1n[nH]cc1C#N 163827428 344230798 /nfs/dbraw/zinc/23/07/98/344230798.db2.gz MPDBOOSVVRMJSY-YFKPBYRVSA-N 0 0 194.194 0.255 20 30 ACEDRN CO[C@H](C)C(=O)NCCCC#N 163825388 344230833 /nfs/dbraw/zinc/23/08/33/344230833.db2.gz KEJYEACBZQZBSQ-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H](C)OC 163825665 344230848 /nfs/dbraw/zinc/23/08/48/344230848.db2.gz GJQJUQJXSHARLS-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@@H](C)C(=O)N1CCC[C@H](C#N)C1 163826968 344230878 /nfs/dbraw/zinc/23/08/78/344230878.db2.gz UPLHRCFGLVVULZ-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@@H](C)Cn1cnc(C#N)n1 164018213 344234956 /nfs/dbraw/zinc/23/49/56/344234956.db2.gz YIZCENCUVUMQFI-LURJTMIESA-N 0 0 166.184 0.185 20 30 ACEDRN CO[C@H](C)Cn1cnc(C#N)n1 164018316 344234992 /nfs/dbraw/zinc/23/49/92/344234992.db2.gz YIZCENCUVUMQFI-ZCFIWIBFSA-N 0 0 166.184 0.185 20 30 ACEDRN CO[C@H](C)CCC(=O)N[C@@H](C)C#N 164046603 344235751 /nfs/dbraw/zinc/23/57/51/344235751.db2.gz IUTVGAVWRFXEKE-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@H](C)CN1CCO[C@H](C#N)C1 164058325 344235815 /nfs/dbraw/zinc/23/58/15/344235815.db2.gz DAEURUSBOBIRML-RKDXNWHRSA-N 0 0 184.239 0.246 20 30 ACEDRN CO[C@@H](C)CCC(=O)N[C@@H](C)C#N 164046537 344235846 /nfs/dbraw/zinc/23/58/46/344235846.db2.gz IUTVGAVWRFXEKE-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@@H](C)CN1CCO[C@H](C#N)C1 164058217 344235849 /nfs/dbraw/zinc/23/58/49/344235849.db2.gz DAEURUSBOBIRML-DTWKUNHWSA-N 0 0 184.239 0.246 20 30 ACEDRN CO[C@H](C)CN(C)CCC#N 164062452 344236423 /nfs/dbraw/zinc/23/64/23/344236423.db2.gz MMURMHIWSMRYOF-MRVPVSSYSA-N 0 0 156.229 0.867 20 30 ACEDRN N#CCNC(=O)c1ccnc(F)c1F 164098608 344236920 /nfs/dbraw/zinc/23/69/20/344236920.db2.gz JVJYLBNGGDCTKM-UHFFFAOYSA-N 0 0 197.144 0.613 20 30 ACEDRN CO[C@H](C)CCC(=O)N(C)CC#N 164086615 344236990 /nfs/dbraw/zinc/23/69/90/344236990.db2.gz RHJRFERTGKGQIS-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=C(C)CN(C)C(=O)CC#N 164131387 344237289 /nfs/dbraw/zinc/23/72/89/344237289.db2.gz LZXRKFVKDHSAHF-UHFFFAOYSA-N 0 0 152.197 0.935 20 30 ACEDRN CCN(CCCO)[C@H](C)C#N 164190487 344239159 /nfs/dbraw/zinc/23/91/59/344239159.db2.gz XFIHUKFNPDZYSL-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN CCN(CCCO)[C@@H](C)C#N 164190363 344239361 /nfs/dbraw/zinc/23/93/61/344239361.db2.gz XFIHUKFNPDZYSL-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN C=CCNC(=O)CCn1cc(C)cn1 164295776 344240547 /nfs/dbraw/zinc/24/05/47/344240547.db2.gz YZBHWKWNPUKWGJ-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C#CCNc1nnc(C)c(C)n1 164476399 344245546 /nfs/dbraw/zinc/24/55/46/344245546.db2.gz LKWOZNNFFQSXDV-UHFFFAOYSA-N 0 0 162.196 0.534 20 30 ACEDRN C#C[C@H](C)Nc1nnc(C)c(C)n1 164524384 344246319 /nfs/dbraw/zinc/24/63/19/344246319.db2.gz LKHGBMDDPXXQNT-LURJTMIESA-N 0 0 176.223 0.922 20 30 ACEDRN C=C(C)CCS(N)(=O)=O 164554049 344246106 /nfs/dbraw/zinc/24/61/06/344246106.db2.gz HEEISXPFCWRIQT-UHFFFAOYSA-N 0 0 149.215 0.241 20 30 ACEDRN CC#CCNc1nnc(C)c(C)n1 164521044 344246245 /nfs/dbraw/zinc/24/62/45/344246245.db2.gz MMLXETFVDMGIOE-UHFFFAOYSA-N 0 0 176.223 0.924 20 30 ACEDRN C#C[C@@H](C)Nc1nnc(C)c(C)n1 164524504 344246356 /nfs/dbraw/zinc/24/63/56/344246356.db2.gz LKHGBMDDPXXQNT-ZCFIWIBFSA-N 0 0 176.223 0.922 20 30 ACEDRN CC#CCCNC(=O)[C@H]1CCCOC1 164590831 344247242 /nfs/dbraw/zinc/24/72/42/344247242.db2.gz NURJXHWCIHAGOY-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCCNC(=O)c1csnn1 164584755 344247299 /nfs/dbraw/zinc/24/72/99/344247299.db2.gz FEOUKMLAWDWCJP-UHFFFAOYSA-N 0 0 195.247 0.681 20 30 ACEDRN CC#CCCNC(=O)[C@@H]1CCCOC1 164590696 344247333 /nfs/dbraw/zinc/24/73/33/344247333.db2.gz NURJXHWCIHAGOY-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN CN(CC#N)C(=O)c1ccc(F)cn1 164604223 344247566 /nfs/dbraw/zinc/24/75/66/344247566.db2.gz PTLNMKWVYYEXAX-UHFFFAOYSA-N 0 0 193.181 0.816 20 30 ACEDRN C[C@H]1CN(CC#N)CC[C@@H]1O 164612467 344247600 /nfs/dbraw/zinc/24/76/00/344247600.db2.gz MERFGGUCYCMZIQ-YUMQZZPRSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@@H]1CN(CC#N)CC[C@@H]1O 164612360 344247644 /nfs/dbraw/zinc/24/76/44/344247644.db2.gz MERFGGUCYCMZIQ-SFYZADRCSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@H](O)Cn1cnc(C#N)c1C#N 164677028 344249474 /nfs/dbraw/zinc/24/94/74/344249474.db2.gz QYWMAHKRWYKMGT-LURJTMIESA-N 0 0 176.179 0.007 20 30 ACEDRN COCCn1cnc(C#N)c1C#N 164681349 344249496 /nfs/dbraw/zinc/24/94/96/344249496.db2.gz APDNSCSHGFGSTC-UHFFFAOYSA-N 0 0 176.179 0.273 20 30 ACEDRN CC[C@@H](O)Cn1cnc(C#N)c1C#N 164677400 344249526 /nfs/dbraw/zinc/24/95/26/344249526.db2.gz UCGQGUUCWGNVJZ-SSDOTTSWSA-N 0 0 190.206 0.397 20 30 ACEDRN CC[C@H](O)Cn1cnc(C#N)c1C#N 164677275 344249640 /nfs/dbraw/zinc/24/96/40/344249640.db2.gz UCGQGUUCWGNVJZ-ZETCQYMHSA-N 0 0 190.206 0.397 20 30 ACEDRN C[C@@H](O)C[C@@H](C)[NH2+]CCC#N 164693194 344249973 /nfs/dbraw/zinc/24/99/73/344249973.db2.gz KNRZGALXGHJZSL-HTQZYQBOSA-N 0 0 156.229 0.649 20 30 ACEDRN CCOCCn1cnc(C#N)c1C#N 164681851 344249666 /nfs/dbraw/zinc/24/96/66/344249666.db2.gz XYZURPTUBQJGMD-UHFFFAOYSA-N 0 0 190.206 0.663 20 30 ACEDRN COCCCn1cnc(C#N)c1C#N 164685451 344249866 /nfs/dbraw/zinc/24/98/66/344249866.db2.gz OCXJKZNBPVYZQB-UHFFFAOYSA-N 0 0 190.206 0.663 20 30 ACEDRN Cn1nncc1CNCC(C)(C)C#N 164686298 344249908 /nfs/dbraw/zinc/24/99/08/344249908.db2.gz HBKDMDUNCBFCLB-UHFFFAOYSA-N 0 0 193.254 0.454 20 30 ACEDRN C[C@@H](C[C@@H](C)O)[NH2+]CCC#N 164693075 344250032 /nfs/dbraw/zinc/25/00/32/344250032.db2.gz KNRZGALXGHJZSL-JGVFFNPUSA-N 0 0 156.229 0.649 20 30 ACEDRN N#Cc1ncn(CC(F)F)c1C#N 164685334 344250053 /nfs/dbraw/zinc/25/00/53/344250053.db2.gz KZZVIIKWEHYLEM-UHFFFAOYSA-N 0 0 182.133 0.892 20 30 ACEDRN C[C@H](O)C[C@@H](C)[NH2+]CCC#N 164693445 344250075 /nfs/dbraw/zinc/25/00/75/344250075.db2.gz KNRZGALXGHJZSL-SFYZADRCSA-N 0 0 156.229 0.649 20 30 ACEDRN C[C@H](O)C[C@H](C)[NH2+]CCC#N 164693322 344250175 /nfs/dbraw/zinc/25/01/75/344250175.db2.gz KNRZGALXGHJZSL-YUMQZZPRSA-N 0 0 156.229 0.649 20 30 ACEDRN CC#CCNc1ncc([N+](=O)[O-])cn1 164768419 344251870 /nfs/dbraw/zinc/25/18/70/344251870.db2.gz UTGLSSNLDMJQKN-UHFFFAOYSA-N 0 0 192.178 0.820 20 30 ACEDRN Cn1nccc1CS 164819337 344253076 /nfs/dbraw/zinc/25/30/76/344253076.db2.gz RCKJQEBEYFMISF-UHFFFAOYSA-N 0 0 128.200 0.850 20 30 ACEDRN C#C[C@H](C)Nc1ncccn1 164855974 344253414 /nfs/dbraw/zinc/25/34/14/344253414.db2.gz SOYCLXSOUBESBW-ZETCQYMHSA-N 0 0 147.181 0.910 20 30 ACEDRN C#C[C@@H](C)Nc1ncccn1 164856088 344253546 /nfs/dbraw/zinc/25/35/46/344253546.db2.gz SOYCLXSOUBESBW-SSDOTTSWSA-N 0 0 147.181 0.910 20 30 ACEDRN C[C@H](O)C[C@H](C)NC(=O)[C@@H](C)C#N 164882435 344253656 /nfs/dbraw/zinc/25/36/56/344253656.db2.gz HZCYJWQVPYNUBQ-FXQIFTODSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](CC#N)NCc1cnnn1C 164870876 344253671 /nfs/dbraw/zinc/25/36/71/344253671.db2.gz GYGOGXVPIYEEBZ-MRVPVSSYSA-N 0 0 193.254 0.597 20 30 ACEDRN C[C@H](O)C[C@@H](C)NC(=O)[C@@H](C)C#N 164882559 344253722 /nfs/dbraw/zinc/25/37/22/344253722.db2.gz HZCYJWQVPYNUBQ-RNJXMRFFSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@H](O)C[C@H](C)NC(=O)C(C)(C)C#N 164881448 344253758 /nfs/dbraw/zinc/25/37/58/344253758.db2.gz BAMGBKQLRWFOGP-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@H](O)C[C@@H](C)NC(=O)C(C)(C)C#N 164881573 344253799 /nfs/dbraw/zinc/25/37/99/344253799.db2.gz BAMGBKQLRWFOGP-SFYZADRCSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@@H](O)C[C@@H](C)NC(=O)C(C)(C)C#N 164881335 344253803 /nfs/dbraw/zinc/25/38/03/344253803.db2.gz BAMGBKQLRWFOGP-HTQZYQBOSA-N 0 0 198.266 0.812 20 30 ACEDRN C#C[C@@H](C)Nc1nccn(C)c1=O 164867161 344253807 /nfs/dbraw/zinc/25/38/07/344253807.db2.gz KPMGYIQDUFBBGC-SSDOTTSWSA-N 0 0 177.207 0.214 20 30 ACEDRN C[C@@H](C[C@@H](C)O)NC(=O)C(C)(C)C#N 164881225 344253850 /nfs/dbraw/zinc/25/38/50/344253850.db2.gz BAMGBKQLRWFOGP-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)C[C@@H](C)O 164882807 344253861 /nfs/dbraw/zinc/25/38/61/344253861.db2.gz KMLRHHYNGQUECX-DJLDLDEBSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)C[C@@H](C)O 164883057 344253954 /nfs/dbraw/zinc/25/39/54/344253954.db2.gz KMLRHHYNGQUECX-IWSPIJDZSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](CC#N)NCc1cnnn1C 164870775 344253973 /nfs/dbraw/zinc/25/39/73/344253973.db2.gz GYGOGXVPIYEEBZ-QMMMGPOBSA-N 0 0 193.254 0.597 20 30 ACEDRN C#C[C@H](C)Nc1nccn(C)c1=O 164867052 344254046 /nfs/dbraw/zinc/25/40/46/344254046.db2.gz KPMGYIQDUFBBGC-ZETCQYMHSA-N 0 0 177.207 0.214 20 30 ACEDRN CSC[C@H](C)NC(=O)CC#N 164923785 344254531 /nfs/dbraw/zinc/25/45/31/344254531.db2.gz PMMNDXLEWOXURH-LURJTMIESA-N 0 0 172.253 0.768 20 30 ACEDRN C[C@]1(NC(=O)CC#N)CCOC1 164925960 344254571 /nfs/dbraw/zinc/25/45/71/344254571.db2.gz ZZCPFWNIAUBMJJ-QMMMGPOBSA-N 0 0 168.196 0.195 20 30 ACEDRN N#CCC(=O)NCc1ccoc1 164923293 344254682 /nfs/dbraw/zinc/25/46/82/344254682.db2.gz ZSWIDXBMCPSBGN-UHFFFAOYSA-N 0 0 164.164 0.809 20 30 ACEDRN CC1(NC(=O)CC#N)CCOCC1 164925340 344254717 /nfs/dbraw/zinc/25/47/17/344254717.db2.gz VOAQCUIUQANVFS-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN CSC[C@@H](C)NC(=O)CC#N 164923904 344254728 /nfs/dbraw/zinc/25/47/28/344254728.db2.gz PMMNDXLEWOXURH-ZCFIWIBFSA-N 0 0 172.253 0.768 20 30 ACEDRN C[C@@]1(NC(=O)CC#N)CCOC1 164926075 344254760 /nfs/dbraw/zinc/25/47/60/344254760.db2.gz ZZCPFWNIAUBMJJ-MRVPVSSYSA-N 0 0 168.196 0.195 20 30 ACEDRN CC#CCCN1CCCS1(=O)=O 164967017 344255836 /nfs/dbraw/zinc/25/58/36/344255836.db2.gz IWJSBAIDBDFODK-UHFFFAOYSA-N 0 0 187.264 0.435 20 30 ACEDRN CC#CCCN1C(=O)C[C@@H](C)C1=O 164967790 344256052 /nfs/dbraw/zinc/25/60/52/344256052.db2.gz XXMDRLQLTCUAAT-MRVPVSSYSA-N 0 0 179.219 0.795 20 30 ACEDRN COC(=O)C(=O)c1cccc(C#N)c1 164976651 344256186 /nfs/dbraw/zinc/25/61/86/344256186.db2.gz MQDMVJZBNRIAQP-UHFFFAOYSA-N 0 0 189.170 0.914 20 30 ACEDRN CC#CCCN1C(=O)C[C@H](C)C1=O 164967675 344256315 /nfs/dbraw/zinc/25/63/15/344256315.db2.gz XXMDRLQLTCUAAT-QMMMGPOBSA-N 0 0 179.219 0.795 20 30 ACEDRN C[C@@H](C#N)NC(=O)COC(C)(C)C 165008024 344256405 /nfs/dbraw/zinc/25/64/05/344256405.db2.gz DNRXQGPGFZLJEA-ZETCQYMHSA-N 0 0 184.239 0.830 20 30 ACEDRN CC(C)OCC(=O)N(C)[C@@H](C)C#N 165008794 344256633 /nfs/dbraw/zinc/25/66/33/344256633.db2.gz NESRDTQFGPMBCR-QMMMGPOBSA-N 0 0 184.239 0.782 20 30 ACEDRN CC(C)OCC(=O)NCCCC#N 165009542 344256575 /nfs/dbraw/zinc/25/65/75/344256575.db2.gz POWPDBPLHWZXPB-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC(C)OCC(=O)N(C)[C@H](C)C#N 165008903 344256616 /nfs/dbraw/zinc/25/66/16/344256616.db2.gz NESRDTQFGPMBCR-MRVPVSSYSA-N 0 0 184.239 0.782 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnns1 165227051 344260002 /nfs/dbraw/zinc/26/00/02/344260002.db2.gz DIFJGASTFWWFMJ-YFKPBYRVSA-N 0 0 181.220 0.290 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnn(C)c1C 165223836 344260088 /nfs/dbraw/zinc/26/00/88/344260088.db2.gz FWZHEYMPQDWBLB-ZETCQYMHSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)OC 165234155 344260340 /nfs/dbraw/zinc/26/03/40/344260340.db2.gz PWZUGNUNQXSWFI-RNFRBKRXSA-N 0 0 155.197 0.159 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1=COCCO1 165245123 344260344 /nfs/dbraw/zinc/26/03/44/344260344.db2.gz JVQOBWYFZXNCKO-SSDOTTSWSA-N 0 0 181.191 0.013 20 30 ACEDRN C#C[C@H](C)NC(=O)c1csnn1 165237365 344260362 /nfs/dbraw/zinc/26/03/62/344260362.db2.gz UDVZKDOGOITXSJ-YFKPBYRVSA-N 0 0 181.220 0.290 20 30 ACEDRN C#C[C@H](C)NC(=O)CC1CC1 165250470 344260377 /nfs/dbraw/zinc/26/03/77/344260377.db2.gz MTXLMSQXPLVSHQ-ZETCQYMHSA-N 0 0 151.209 0.924 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCCO1 165246662 344260385 /nfs/dbraw/zinc/26/03/85/344260385.db2.gz QKANFDQYHFQMBG-SFYZADRCSA-N 0 0 167.208 0.303 20 30 ACEDRN C#C[C@H](C)NC(=O)C1=COCCO1 165245014 344260389 /nfs/dbraw/zinc/26/03/89/344260389.db2.gz JVQOBWYFZXNCKO-ZETCQYMHSA-N 0 0 181.191 0.013 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCCO1 165246772 344260399 /nfs/dbraw/zinc/26/03/99/344260399.db2.gz QKANFDQYHFQMBG-JGVFFNPUSA-N 0 0 167.208 0.303 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCO[C@H]1C 165241113 344260402 /nfs/dbraw/zinc/26/04/02/344260402.db2.gz VGAQESDBXYIYLM-CIUDSAMLSA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)OC 165234273 344260443 /nfs/dbraw/zinc/26/04/43/344260443.db2.gz PWZUGNUNQXSWFI-BQBZGAKWSA-N 0 0 155.197 0.159 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C)on1 165249459 344260464 /nfs/dbraw/zinc/26/04/64/344260464.db2.gz MCJCQNQTJZTDAS-LURJTMIESA-N 0 0 178.191 0.735 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC1CC1 165250602 344260510 /nfs/dbraw/zinc/26/05/10/344260510.db2.gz MTXLMSQXPLVSHQ-SSDOTTSWSA-N 0 0 151.209 0.924 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCCO1 165246530 344260588 /nfs/dbraw/zinc/26/05/88/344260588.db2.gz QKANFDQYHFQMBG-YUMQZZPRSA-N 0 0 167.208 0.303 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CCCO1 165246894 344260592 /nfs/dbraw/zinc/26/05/92/344260592.db2.gz QKANFDQYHFQMBG-HTQZYQBOSA-N 0 0 167.208 0.303 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)OC 165234034 344260603 /nfs/dbraw/zinc/26/06/03/344260603.db2.gz PWZUGNUNQXSWFI-NKWVEPMBSA-N 0 0 155.197 0.159 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1csnn1 165237434 344260604 /nfs/dbraw/zinc/26/06/04/344260604.db2.gz UDVZKDOGOITXSJ-RXMQYKEDSA-N 0 0 181.220 0.290 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccnn1C 165239823 344260625 /nfs/dbraw/zinc/26/06/25/344260625.db2.gz MMZWYZDYOLKLLM-SSDOTTSWSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCO[C@H]1C 165240865 344260626 /nfs/dbraw/zinc/26/06/26/344260626.db2.gz VGAQESDBXYIYLM-XHNCKOQMSA-N 0 0 181.235 0.549 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)OC 165234408 344260643 /nfs/dbraw/zinc/26/06/43/344260643.db2.gz PWZUGNUNQXSWFI-RQJHMYQMSA-N 0 0 155.197 0.159 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCCOC1 165265528 344260863 /nfs/dbraw/zinc/26/08/63/344260863.db2.gz MHGPSGVKJIGSHI-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C)no1 165274213 344260960 /nfs/dbraw/zinc/26/09/60/344260960.db2.gz XCFPUUCGDNEZOQ-ZCFIWIBFSA-N 0 0 178.191 0.735 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCCOC1 165265298 344260993 /nfs/dbraw/zinc/26/09/93/344260993.db2.gz MHGPSGVKJIGSHI-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cncc(F)c1 165266873 344261002 /nfs/dbraw/zinc/26/10/02/344261002.db2.gz SFPMOENZIBIOPC-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1CCOCC1 165269277 344261004 /nfs/dbraw/zinc/26/10/04/344261004.db2.gz OXKHWWLKEVPNRE-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccnc(F)c1 165264882 344261007 /nfs/dbraw/zinc/26/10/07/344261007.db2.gz HKQXDYWMHQIOCG-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C)no1 165274098 344261050 /nfs/dbraw/zinc/26/10/50/344261050.db2.gz XCFPUUCGDNEZOQ-LURJTMIESA-N 0 0 178.191 0.735 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnn(C)c1 165264187 344261052 /nfs/dbraw/zinc/26/10/52/344261052.db2.gz VXJVUMQQGLLPPD-SSDOTTSWSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCCOC1 165265420 344261057 /nfs/dbraw/zinc/26/10/57/344261057.db2.gz MHGPSGVKJIGSHI-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCCCO1 165268456 344261065 /nfs/dbraw/zinc/26/10/65/344261065.db2.gz FQZZGWJDUJMTFT-IUCAKERBSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CCCCO1 165268807 344261104 /nfs/dbraw/zinc/26/11/04/344261104.db2.gz FQZZGWJDUJMTFT-RKDXNWHRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCCCO1 165268695 344261105 /nfs/dbraw/zinc/26/11/05/344261105.db2.gz FQZZGWJDUJMTFT-DTWKUNHWSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CCCOC1 165265645 344261107 /nfs/dbraw/zinc/26/11/07/344261107.db2.gz MHGPSGVKJIGSHI-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccnc(F)c1 165264766 344261110 /nfs/dbraw/zinc/26/11/10/344261110.db2.gz HKQXDYWMHQIOCG-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCCCO1 165268579 344261118 /nfs/dbraw/zinc/26/11/18/344261118.db2.gz FQZZGWJDUJMTFT-BDAKNGLRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cncc(F)c1 165266767 344261119 /nfs/dbraw/zinc/26/11/19/344261119.db2.gz SFPMOENZIBIOPC-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCOC1 165290683 344261287 /nfs/dbraw/zinc/26/12/87/344261287.db2.gz NSTQWJXSXYBVFI-HTQZYQBOSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc[nH]1 165289914 344261348 /nfs/dbraw/zinc/26/13/48/344261348.db2.gz YNKCTTGMLRBFDP-SSDOTTSWSA-N 0 0 162.192 0.766 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccncc1 165294627 344261351 /nfs/dbraw/zinc/26/13/51/344261351.db2.gz RQVFKVZLPZGUPW-QMMMGPOBSA-N 0 0 174.203 0.833 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccncc1 165294755 344261415 /nfs/dbraw/zinc/26/14/15/344261415.db2.gz RQVFKVZLPZGUPW-MRVPVSSYSA-N 0 0 174.203 0.833 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1cccnc1 165280320 344261425 /nfs/dbraw/zinc/26/14/25/344261425.db2.gz PRWPPVCKGUBCIZ-SECBINFHSA-N 0 0 188.230 0.762 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CCSC1 165282519 344261442 /nfs/dbraw/zinc/26/14/42/344261442.db2.gz UQLIYKWHYWFJSN-SFYZADRCSA-N 0 0 183.276 0.877 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1cccnc1 165280198 344261450 /nfs/dbraw/zinc/26/14/50/344261450.db2.gz PRWPPVCKGUBCIZ-VIFPVBQESA-N 0 0 188.230 0.762 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccn[nH]1 165280800 344261487 /nfs/dbraw/zinc/26/14/87/344261487.db2.gz FMFPZHQPCUNLGI-ZCFIWIBFSA-N 0 0 163.180 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1CCOC1 165290770 344261496 /nfs/dbraw/zinc/26/14/96/344261496.db2.gz NSTQWJXSXYBVFI-YUMQZZPRSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1CCOC1 165290571 344261500 /nfs/dbraw/zinc/26/15/00/344261500.db2.gz NSTQWJXSXYBVFI-JGVFFNPUSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CCOC1 165290908 344261508 /nfs/dbraw/zinc/26/15/08/344261508.db2.gz NSTQWJXSXYBVFI-SFYZADRCSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H]1CCSC1 165282274 344261541 /nfs/dbraw/zinc/26/15/41/344261541.db2.gz UQLIYKWHYWFJSN-HTQZYQBOSA-N 0 0 183.276 0.877 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cscn1 165288940 344261544 /nfs/dbraw/zinc/26/15/44/344261544.db2.gz ONZBSVLFMFKZSG-ZCFIWIBFSA-N 0 0 180.232 0.895 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1C 165310829 344261833 /nfs/dbraw/zinc/26/18/33/344261833.db2.gz WCBNTZTZYOAMGS-GJMOJQLCSA-N 0 0 151.209 0.780 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1c[nH]nc1C 165302255 344261855 /nfs/dbraw/zinc/26/18/55/344261855.db2.gz ITDKDLRZUGVQSI-ZCFIWIBFSA-N 0 0 177.207 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccon1 165316068 344261929 /nfs/dbraw/zinc/26/19/29/344261929.db2.gz LNALSJPQFRBWFI-LURJTMIESA-N 0 0 164.164 0.426 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H]1C[C@@H]1C 165310943 344261955 /nfs/dbraw/zinc/26/19/55/344261955.db2.gz WCBNTZTZYOAMGS-BIIVOSGPSA-N 0 0 151.209 0.780 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H]1C[C@@H]1C 165310721 344262001 /nfs/dbraw/zinc/26/20/01/344262001.db2.gz WCBNTZTZYOAMGS-FXQIFTODSA-N 0 0 151.209 0.780 20 30 ACEDRN C#C[C@H](C)NC(=O)c1c[nH]nc1C 165302132 344262003 /nfs/dbraw/zinc/26/20/03/344262003.db2.gz ITDKDLRZUGVQSI-LURJTMIESA-N 0 0 177.207 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC 165483936 344265054 /nfs/dbraw/zinc/26/50/54/344265054.db2.gz YEZCDMRDMCGULM-ZETCQYMHSA-N 0 0 154.213 0.717 20 30 ACEDRN C=C(C)COCCNC(=O)CC#N 165481464 344264918 /nfs/dbraw/zinc/26/49/18/344264918.db2.gz ZGUNDWIBOQNBDY-UHFFFAOYSA-N 0 0 182.223 0.609 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1CCOC1 165482872 344264950 /nfs/dbraw/zinc/26/49/50/344264950.db2.gz KYRRGBDREUXKLY-YUMQZZPRSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC 165484444 344264960 /nfs/dbraw/zinc/26/49/60/344264960.db2.gz WLGASEDVFSCJSY-LURJTMIESA-N 0 0 140.186 0.327 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1CCOC1 165482618 344264973 /nfs/dbraw/zinc/26/49/73/344264973.db2.gz KYRRGBDREUXKLY-JGVFFNPUSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1CCC1 165483664 344265022 /nfs/dbraw/zinc/26/50/22/344265022.db2.gz ZHEXKYSUKKVZPN-ZETCQYMHSA-N 0 0 166.224 0.860 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H]1CCOC1 165483010 344265114 /nfs/dbraw/zinc/26/51/14/344265114.db2.gz KYRRGBDREUXKLY-SFYZADRCSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1CCC1 165483784 344265137 /nfs/dbraw/zinc/26/51/37/344265137.db2.gz ZHEXKYSUKKVZPN-SSDOTTSWSA-N 0 0 166.224 0.860 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC 165484572 344265150 /nfs/dbraw/zinc/26/51/50/344265150.db2.gz WLGASEDVFSCJSY-ZCFIWIBFSA-N 0 0 140.186 0.327 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC 165484045 344265157 /nfs/dbraw/zinc/26/51/57/344265157.db2.gz YEZCDMRDMCGULM-SSDOTTSWSA-N 0 0 154.213 0.717 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H]1CCOC1 165482745 344265163 /nfs/dbraw/zinc/26/51/63/344265163.db2.gz KYRRGBDREUXKLY-HTQZYQBOSA-N 0 0 182.223 0.096 20 30 ACEDRN CN(C)c1cnn(CCC#N)c(=O)c1 165519722 344265516 /nfs/dbraw/zinc/26/55/16/344265516.db2.gz RXOLHWZSEYPHAD-UHFFFAOYSA-N 0 0 192.222 0.223 20 30 ACEDRN C=CCSCCC(N)=O 165606338 344267017 /nfs/dbraw/zinc/26/70/17/344267017.db2.gz MPGADHNUIQEICJ-UHFFFAOYSA-N 0 0 145.227 0.781 20 30 ACEDRN Cc1nc(N(C)CCC#N)cc(=O)[nH]1 165663576 344267583 /nfs/dbraw/zinc/26/75/83/344267583.db2.gz NCAFXIMUAQOJLQ-UHFFFAOYSA-N 0 0 192.222 0.841 20 30 ACEDRN C#CCCNc1cc(=O)[nH]c(C)n1 165830753 344270738 /nfs/dbraw/zinc/27/07/38/344270738.db2.gz RGTZORJIBCXBKW-UHFFFAOYSA-N 0 0 177.207 0.926 20 30 ACEDRN C#CCCNc1cc(=O)[nH]cn1 165830225 344270784 /nfs/dbraw/zinc/27/07/84/344270784.db2.gz WTNRBWCBPXKLPL-UHFFFAOYSA-N 0 0 163.180 0.205 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@H]([C@@H](C)O)C1 165848892 344271185 /nfs/dbraw/zinc/27/11/85/344271185.db2.gz RDYGBPXXYYSQDT-IWSPIJDZSA-N 0 0 196.250 0.375 20 30 ACEDRN C=CCCN1C[C@@H](O)C[C@@H]1C(=O)OC 166344679 344279297 /nfs/dbraw/zinc/27/92/97/344279297.db2.gz DDFDHEBNEUCGAD-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCCN1C[C@H](O)C[C@H]1C(=O)OC 166344802 344279316 /nfs/dbraw/zinc/27/93/16/344279316.db2.gz DDFDHEBNEUCGAD-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCCN1C[C@@H](O)C[C@H]1C(=O)OC 166344564 344279333 /nfs/dbraw/zinc/27/93/33/344279333.db2.gz DDFDHEBNEUCGAD-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(C)CN1C[C@@H](O)C[C@@H]1C(=O)OC 166344429 344279355 /nfs/dbraw/zinc/27/93/55/344279355.db2.gz OCSBPGXJFICDGO-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C(C)CN1C[C@H](O)C[C@@H]1C(=O)OC 166344301 344279473 /nfs/dbraw/zinc/27/94/73/344279473.db2.gz OCSBPGXJFICDGO-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1cnns1 166361383 344279897 /nfs/dbraw/zinc/27/98/97/344279897.db2.gz JIQHXCGWGRUXJJ-SCSAIBSYSA-N 0 0 182.208 0.636 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1cnns1 166361280 344280097 /nfs/dbraw/zinc/28/00/97/344280097.db2.gz JIQHXCGWGRUXJJ-BYPYZUCNSA-N 0 0 182.208 0.636 20 30 ACEDRN C=CCCN1C[C@H](O)C[C@@H]1C(=O)OC 166344925 344280182 /nfs/dbraw/zinc/28/01/82/344280182.db2.gz DDFDHEBNEUCGAD-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C#C[C@H](C)[NH2+]Cc1c[nH]nc1C 166379816 344280516 /nfs/dbraw/zinc/28/05/16/344280516.db2.gz YZKLHYRPWXFIGK-ZETCQYMHSA-N 0 0 163.224 0.829 20 30 ACEDRN C#C[C@@H](C)[NH2+]Cc1c[nH]nc1C 166379928 344280564 /nfs/dbraw/zinc/28/05/64/344280564.db2.gz YZKLHYRPWXFIGK-SSDOTTSWSA-N 0 0 163.224 0.829 20 30 ACEDRN C#C[C@@H](C)NCc1cc[nH]n1 166405097 344281313 /nfs/dbraw/zinc/28/13/13/344281313.db2.gz IQEBANSGRVTJQF-SSDOTTSWSA-N 0 0 149.197 0.521 20 30 ACEDRN C#C[C@H](C)NCc1cc[nH]n1 166404976 344281295 /nfs/dbraw/zinc/28/12/95/344281295.db2.gz IQEBANSGRVTJQF-ZETCQYMHSA-N 0 0 149.197 0.521 20 30 ACEDRN C#C[C@@H](C)[NH2+][C@@H](C)C(=O)[O-] 166521658 344283808 /nfs/dbraw/zinc/28/38/08/344283808.db2.gz LDSFDIOSNYVVHL-RITPCOANSA-N 0 0 141.170 0.071 20 30 ACEDRN C#C[C@@H](C)[NH2+][C@H](C)C(=O)[O-] 166521887 344283904 /nfs/dbraw/zinc/28/39/04/344283904.db2.gz LDSFDIOSNYVVHL-PHDIDXHHSA-N 0 0 141.170 0.071 20 30 ACEDRN C#C[C@H](C)[NH2+][C@H](C)C(=O)[O-] 166521769 344283973 /nfs/dbraw/zinc/28/39/73/344283973.db2.gz LDSFDIOSNYVVHL-NTSWFWBYSA-N 0 0 141.170 0.071 20 30 ACEDRN C#C[C@H](C)[NH2+][C@@H](C)C(=O)[O-] 166521525 344284199 /nfs/dbraw/zinc/28/41/99/344284199.db2.gz LDSFDIOSNYVVHL-WDSKDSINSA-N 0 0 141.170 0.071 20 30 ACEDRN C=CCSc1n[nH]c(=O)n1C 166545175 344284696 /nfs/dbraw/zinc/28/46/96/344284696.db2.gz OLJGWDCLUXGYEU-UHFFFAOYSA-N 0 0 171.225 0.387 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCCC1 166654023 344286442 /nfs/dbraw/zinc/28/64/42/344286442.db2.gz UZSLGOCCKXITJO-MRVPVSSYSA-N 0 0 166.224 0.814 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)C 166651746 344286446 /nfs/dbraw/zinc/28/64/46/344286446.db2.gz QNTSBOQXYRXBDM-ZCFIWIBFSA-N 0 0 140.186 0.279 20 30 ACEDRN C#C[C@@H](C)NC(=O)N(C)CC 166653795 344286448 /nfs/dbraw/zinc/28/64/48/344286448.db2.gz VDGPEPSBPNASSN-SSDOTTSWSA-N 0 0 154.213 0.669 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCCC1 166653908 344286472 /nfs/dbraw/zinc/28/64/72/344286472.db2.gz UZSLGOCCKXITJO-QMMMGPOBSA-N 0 0 166.224 0.814 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC1CC1 166651515 344286493 /nfs/dbraw/zinc/28/64/93/344286493.db2.gz MGHWFPCZUWDYHW-ZCFIWIBFSA-N 0 0 152.197 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)NC1CC1 166651400 344286504 /nfs/dbraw/zinc/28/65/04/344286504.db2.gz MGHWFPCZUWDYHW-LURJTMIESA-N 0 0 152.197 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCOCC1 166652773 344286513 /nfs/dbraw/zinc/28/65/13/344286513.db2.gz LJSAJVOGZJDOIE-QMMMGPOBSA-N 0 0 182.223 0.050 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCOCC1 166652875 344286532 /nfs/dbraw/zinc/28/65/32/344286532.db2.gz LJSAJVOGZJDOIE-MRVPVSSYSA-N 0 0 182.223 0.050 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)C 166651633 344286701 /nfs/dbraw/zinc/28/67/01/344286701.db2.gz QNTSBOQXYRXBDM-LURJTMIESA-N 0 0 140.186 0.279 20 30 ACEDRN C#C[C@H](C)NC(=O)N(C)CC 166653689 344286779 /nfs/dbraw/zinc/28/67/79/344286779.db2.gz VDGPEPSBPNASSN-ZETCQYMHSA-N 0 0 154.213 0.669 20 30 ACEDRN C#C[C@H](C)[NH2+][C@H](C)[C@@H](C)O 166747425 344288300 /nfs/dbraw/zinc/28/83/00/344288300.db2.gz OSTMOMWORZYTDI-XLPZGREQSA-N 0 0 141.214 0.367 20 30 ACEDRN C#C[C@H](C)[NH2+][C@@H](C)[C@@H](C)O 166747238 344288445 /nfs/dbraw/zinc/28/84/45/344288445.db2.gz OSTMOMWORZYTDI-BIIVOSGPSA-N 0 0 141.214 0.367 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)C#N 166841888 344290205 /nfs/dbraw/zinc/29/02/05/344290205.db2.gz OFFAOEUVVZGDEV-RQJHMYQMSA-N 0 0 150.181 0.284 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)C#N 166842005 344290287 /nfs/dbraw/zinc/29/02/87/344290287.db2.gz OFFAOEUVVZGDEV-RNFRBKRXSA-N 0 0 150.181 0.284 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)C#N 166841664 344290402 /nfs/dbraw/zinc/29/04/02/344290402.db2.gz OFFAOEUVVZGDEV-BQBZGAKWSA-N 0 0 150.181 0.284 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)C#N 166841775 344290417 /nfs/dbraw/zinc/29/04/17/344290417.db2.gz OFFAOEUVVZGDEV-NKWVEPMBSA-N 0 0 150.181 0.284 20 30 ACEDRN C#C[C@@H](C)Nc1cnccn1 166895691 344292038 /nfs/dbraw/zinc/29/20/38/344292038.db2.gz QNQVHCHIJWEPSQ-SSDOTTSWSA-N 0 0 147.181 0.910 20 30 ACEDRN C#C[C@H](C)Nc1cnccn1 166895592 344292411 /nfs/dbraw/zinc/29/24/11/344292411.db2.gz QNQVHCHIJWEPSQ-ZETCQYMHSA-N 0 0 147.181 0.910 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cn[nH]c1 166980477 344293972 /nfs/dbraw/zinc/29/39/72/344293972.db2.gz WLDJUPFLXRIQQV-ZCFIWIBFSA-N 0 0 163.180 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cn[nH]c1 166980381 344294007 /nfs/dbraw/zinc/29/40/07/344294007.db2.gz WLDJUPFLXRIQQV-LURJTMIESA-N 0 0 163.180 0.161 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ocnc1C 167034364 344295929 /nfs/dbraw/zinc/29/59/29/344295929.db2.gz XTEHMIHPPCEUKT-ZCFIWIBFSA-N 0 0 178.191 0.735 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ocnc1C 167034260 344296038 /nfs/dbraw/zinc/29/60/38/344296038.db2.gz XTEHMIHPPCEUKT-LURJTMIESA-N 0 0 178.191 0.735 20 30 ACEDRN CCc1ncn(CCC#N)n1 167131133 344297955 /nfs/dbraw/zinc/29/79/55/344297955.db2.gz DOXSLIKYZKLJKC-UHFFFAOYSA-N 0 0 150.185 0.754 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc[nH]1 167552420 344307645 /nfs/dbraw/zinc/30/76/45/344307645.db2.gz PERWPJFJGJMXKR-LURJTMIESA-N 0 0 163.180 0.657 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccc[nH]1 167552524 344307733 /nfs/dbraw/zinc/30/77/33/344307733.db2.gz PERWPJFJGJMXKR-ZCFIWIBFSA-N 0 0 163.180 0.657 20 30 ACEDRN CO[C@H](C)CNC(=O)CC#N 167555227 344308195 /nfs/dbraw/zinc/30/81/95/344308195.db2.gz TWFGWTQHOPGAHB-ZCFIWIBFSA-N 0 0 156.185 0.051 20 30 ACEDRN CO[C@@H](C)CNC(=O)CC#N 167555113 344308288 /nfs/dbraw/zinc/30/82/88/344308288.db2.gz TWFGWTQHOPGAHB-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](C)C[C@H]1C(=O)[O-] 167592916 344308557 /nfs/dbraw/zinc/30/85/57/344308557.db2.gz BBANPFBDJRUSOJ-BDAKNGLRSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[N@H+]1CC[C@H](C)C[C@H]1C(=O)[O-] 167593014 344308623 /nfs/dbraw/zinc/30/86/23/344308623.db2.gz BBANPFBDJRUSOJ-IUCAKERBSA-N 0 0 181.235 0.805 20 30 ACEDRN C[C@@H](C#N)C(=O)NN1CCCCC1 167644506 344310317 /nfs/dbraw/zinc/31/03/17/344310317.db2.gz JFJZGQPWSLHGGK-QMMMGPOBSA-N 0 0 181.239 0.663 20 30 ACEDRN C[C@H](C#N)C(=O)NN1CCCCC1 167644618 344310337 /nfs/dbraw/zinc/31/03/37/344310337.db2.gz JFJZGQPWSLHGGK-MRVPVSSYSA-N 0 0 181.239 0.663 20 30 ACEDRN C=C(C)CNC(=O)CSCC#N 167663782 344310655 /nfs/dbraw/zinc/31/06/55/344310655.db2.gz VXSKXRKUBYWRFD-UHFFFAOYSA-N 0 0 184.264 0.935 20 30 ACEDRN CC1(NC(=O)CC#N)CC1 168073784 344319940 /nfs/dbraw/zinc/31/99/40/344319940.db2.gz PXFRLZYREWTZLD-UHFFFAOYSA-N 0 0 138.170 0.569 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1C[C@H](O)C1(C)C 168277573 344326835 /nfs/dbraw/zinc/32/68/35/344326835.db2.gz XOQLPMPMIUHJHO-CSMHCCOUSA-N 0 0 196.250 0.422 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1C[C@H](O)C1(C)C 168277375 344327136 /nfs/dbraw/zinc/32/71/36/344327136.db2.gz XOQLPMPMIUHJHO-PRJMDXOYSA-N 0 0 196.250 0.422 20 30 ACEDRN N#CCC1CCN(C(N)=O)CC1 168566099 344332914 /nfs/dbraw/zinc/33/29/14/344332914.db2.gz HKBMVHCOPZAKGX-UHFFFAOYSA-N 0 0 167.212 0.691 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC(C)(C)CO 168699563 344334935 /nfs/dbraw/zinc/33/49/35/344334935.db2.gz ZIYIKEVPIMPOEC-MRVPVSSYSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC(C)(C)CO 168699464 344335038 /nfs/dbraw/zinc/33/50/38/344335038.db2.gz ZIYIKEVPIMPOEC-QMMMGPOBSA-N 0 0 198.266 0.671 20 30 ACEDRN C=CCCNc1nnnn1C 168862372 344338799 /nfs/dbraw/zinc/33/87/99/344338799.db2.gz QVHBEJJBSMQAJT-UHFFFAOYSA-N 0 0 153.189 0.198 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC1(CO)CC1 168887655 344338980 /nfs/dbraw/zinc/33/89/80/344338980.db2.gz FIZNFMMPGMOEFU-MRVPVSSYSA-N 0 0 196.250 0.425 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC1(CO)CC1 168887567 344339075 /nfs/dbraw/zinc/33/90/75/344339075.db2.gz FIZNFMMPGMOEFU-QMMMGPOBSA-N 0 0 196.250 0.425 20 30 ACEDRN N#CCC[NH2+]CC1(CO)CC1 168871191 344339100 /nfs/dbraw/zinc/33/91/00/344339100.db2.gz QVNRRPZCGIDDEW-UHFFFAOYSA-N 0 0 154.213 0.262 20 30 ACEDRN C=C[C@H](C(=O)[O-])[NH+]1CCCC1 168895901 344339608 /nfs/dbraw/zinc/33/96/08/344339608.db2.gz FRPJLPGVEFHSFF-SSDOTTSWSA-N 0 0 155.197 0.721 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCC(=O)NC1 168924778 344339834 /nfs/dbraw/zinc/33/98/34/344339834.db2.gz LPZJXDLOQSBCMP-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)CN(C)C(C)=O 168923972 344339839 /nfs/dbraw/zinc/33/98/39/344339839.db2.gz NZMIJABKCXTSCS-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C=CCCNC(=O)Cn1cccn1 168926634 344339876 /nfs/dbraw/zinc/33/98/76/344339876.db2.gz XBBQVJPRXZZMSL-UHFFFAOYSA-N 0 0 179.223 0.575 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCOC1 168926443 344339882 /nfs/dbraw/zinc/33/98/82/344339882.db2.gz UERNYVRLVANISJ-MRVPVSSYSA-N 0 0 169.224 0.715 20 30 ACEDRN C=CCCNC(=O)c1cn[nH]n1 168929316 344339893 /nfs/dbraw/zinc/33/98/93/344339893.db2.gz QKAGIABLSJBZPF-UHFFFAOYSA-N 0 0 166.184 0.111 20 30 ACEDRN C=CCCNC(=O)[C@H](C)NC(C)=O 168920930 344339904 /nfs/dbraw/zinc/33/99/04/344339904.db2.gz BRDKKFXVDYCWFM-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCCNC(=O)CCOC 168921991 344339920 /nfs/dbraw/zinc/33/99/20/344339920.db2.gz ROOFUDUBAIGJGO-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=CCCNC(=O)[C@@H]1COCCO1 168928460 344339925 /nfs/dbraw/zinc/33/99/25/344339925.db2.gz CEGFFQWHECZUBB-QMMMGPOBSA-N 0 0 185.223 0.094 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCC(=O)NC1 168924860 344339938 /nfs/dbraw/zinc/33/99/38/344339938.db2.gz LPZJXDLOQSBCMP-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)c1cn[nH]c1 168926355 344339957 /nfs/dbraw/zinc/33/99/57/344339957.db2.gz ILVRBBGQCYSRJE-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN C=CCCNC(=O)CSCC#N 168925960 344339961 /nfs/dbraw/zinc/33/99/61/344339961.db2.gz LKSGIWZBJQBHCC-UHFFFAOYSA-N 0 0 184.264 0.935 20 30 ACEDRN C=CCCNC(=O)c1ccon1 168929030 344339962 /nfs/dbraw/zinc/33/99/62/344339962.db2.gz LVLJJWIUBWLSDL-UHFFFAOYSA-N 0 0 166.180 0.981 20 30 ACEDRN C=CCCNC(=O)[C@@H](C)NC(C)=O 168921017 344339979 /nfs/dbraw/zinc/33/99/79/344339979.db2.gz BRDKKFXVDYCWFM-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCCNC(=O)COCCOC 168925748 344339985 /nfs/dbraw/zinc/33/99/85/344339985.db2.gz OGUKQUVZMDZFPH-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN C=CCCNC(=O)COCC 168924376 344339997 /nfs/dbraw/zinc/33/99/97/344339997.db2.gz UNCPSCFHPHKHSP-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=CCCNC(=O)[C@H]1COCCO1 168928545 344340033 /nfs/dbraw/zinc/34/00/33/344340033.db2.gz CEGFFQWHECZUBB-MRVPVSSYSA-N 0 0 185.223 0.094 20 30 ACEDRN C=CCCNC(=O)C[NH+](C)C 168931096 344340060 /nfs/dbraw/zinc/34/00/60/344340060.db2.gz PTMQELRPHZTJPJ-UHFFFAOYSA-N 0 0 156.229 0.240 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCOC1 168926539 344340089 /nfs/dbraw/zinc/34/00/89/344340089.db2.gz UERNYVRLVANISJ-QMMMGPOBSA-N 0 0 169.224 0.715 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCCO1 168924950 344340093 /nfs/dbraw/zinc/34/00/93/344340093.db2.gz QRYHQLDGRQPHOJ-MRVPVSSYSA-N 0 0 169.224 0.858 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCCO1 168936101 344340371 /nfs/dbraw/zinc/34/03/71/344340371.db2.gz QRYHQLDGRQPHOJ-QMMMGPOBSA-N 0 0 169.224 0.858 20 30 ACEDRN C=CCCNC(=O)Cc1cc[nH]n1 168934793 344340395 /nfs/dbraw/zinc/34/03/95/344340395.db2.gz YTYNSDISMXPIEG-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN C=CCCNC(=O)c1csnn1 168934500 344340406 /nfs/dbraw/zinc/34/04/06/344340406.db2.gz OYQDBWKSSHHJDV-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN C=CCCNC(=O)c1ccn[nH]1 168936311 344340411 /nfs/dbraw/zinc/34/04/11/344340411.db2.gz ZXQAIJVHPQCNKW-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN C=CCCNC(=O)[C@H]1CC(=O)N(C)C1 168940429 344340415 /nfs/dbraw/zinc/34/04/15/344340415.db2.gz FFNJBYNKRJXJNG-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CC(=O)N(C)C1 168940349 344340464 /nfs/dbraw/zinc/34/04/64/344340464.db2.gz FFNJBYNKRJXJNG-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCCNC(=O)COC 168932187 344340466 /nfs/dbraw/zinc/34/04/66/344340466.db2.gz PDFWNZJXIURCKT-UHFFFAOYSA-N 0 0 143.186 0.325 20 30 ACEDRN C=CCCNC(=O)c1cnn(C)c1 168931470 344340480 /nfs/dbraw/zinc/34/04/80/344340480.db2.gz IHFNGSVFYPWAGY-UHFFFAOYSA-N 0 0 179.223 0.726 20 30 ACEDRN C=CCCNC(=O)CN1CCCC1=O 168932005 344340547 /nfs/dbraw/zinc/34/05/47/344340547.db2.gz MMNJZIDNBPMOBN-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=CCCNC(=O)[C@H](C)OC 168931294 344340562 /nfs/dbraw/zinc/34/05/62/344340562.db2.gz KZXYTOSDOOJZES-ZETCQYMHSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCCNC(=O)c1cnc[nH]1 168937359 344340568 /nfs/dbraw/zinc/34/05/68/344340568.db2.gz GYGTXXNLSOWIRA-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN C=CCCNC(=O)[C@@H](C)OC 168931375 344340572 /nfs/dbraw/zinc/34/05/72/344340572.db2.gz KZXYTOSDOOJZES-SSDOTTSWSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCCNC(=O)c1ccnn1C 168936804 344340578 /nfs/dbraw/zinc/34/05/78/344340578.db2.gz XMVJBPKQNWXNLZ-UHFFFAOYSA-N 0 0 179.223 0.726 20 30 ACEDRN CCO[C@@H]1C[C@H](NCCC#N)[C@@H]1OC 169171685 344347735 /nfs/dbraw/zinc/34/77/35/344347735.db2.gz CZOIEUDTPXIERA-AEJSXWLSSA-N 0 0 198.266 0.682 20 30 ACEDRN CCO[C@@H]1C[C@@H](NCCC#N)[C@@H]1OC 169171845 344347771 /nfs/dbraw/zinc/34/77/71/344347771.db2.gz CZOIEUDTPXIERA-BBBLOLIVSA-N 0 0 198.266 0.682 20 30 ACEDRN N#CCC(=O)NCc1ccc[nH]1 169950293 344352891 /nfs/dbraw/zinc/35/28/91/344352891.db2.gz ZJRYFGNWFFYZAP-UHFFFAOYSA-N 0 0 163.180 0.545 20 30 ACEDRN C#CCNC(=S)NCC 170296393 344353764 /nfs/dbraw/zinc/35/37/64/344353764.db2.gz WQGXYJMCWIPHPR-UHFFFAOYSA-N 0 0 142.227 0.104 20 30 ACEDRN C=CCCCn1nccc1C(N)=O 170619677 344354088 /nfs/dbraw/zinc/35/40/88/344354088.db2.gz JANGFSMXAPDPER-UHFFFAOYSA-N 0 0 179.223 0.948 20 30 ACEDRN CO[C@@H]1CCN(C(=O)CC#N)C1 170517221 344354126 /nfs/dbraw/zinc/35/41/26/344354126.db2.gz NIYSUQGUFDNTIC-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN C#CCNC(=S)NCC=C 170296767 344354260 /nfs/dbraw/zinc/35/42/60/344354260.db2.gz HTEZRJKNFORTBF-UHFFFAOYSA-N 0 0 154.238 0.270 20 30 ACEDRN Cc1ncc(C#N)nc1C 198823736 344360836 /nfs/dbraw/zinc/36/08/36/344360836.db2.gz RPEMYMLCAMENJK-UHFFFAOYSA-N 0 0 133.154 0.965 20 30 ACEDRN C#CCCCC(=O)N(C)OC 200038342 344362312 /nfs/dbraw/zinc/36/23/12/344362312.db2.gz UPPRCQJAKABVBK-UHFFFAOYSA-N 0 0 155.197 0.810 20 30 ACEDRN CC(C)(C)c1nnnn1CC#N 200239310 344362906 /nfs/dbraw/zinc/36/29/06/344362906.db2.gz ZRZNSVSTRHUEPU-UHFFFAOYSA-N 0 0 165.200 0.494 20 30 ACEDRN C=CCN(C)CC(=O)NC(C)C 200957334 344363837 /nfs/dbraw/zinc/36/38/37/344363837.db2.gz NURJVZAEDLALGQ-UHFFFAOYSA-N 0 0 170.256 0.629 20 30 ACEDRN C=C1CC[NH+](CCO)CC1 201505981 344365399 /nfs/dbraw/zinc/36/53/99/344365399.db2.gz LDZBQVOFSWHSPB-UHFFFAOYSA-N 0 0 141.214 0.631 20 30 ACEDRN C=C1CCN(C(=O)c2nc[nH]n2)CC1 201503785 344365642 /nfs/dbraw/zinc/36/56/42/344365642.db2.gz WAHZHZMGIWCMEL-UHFFFAOYSA-N 0 0 192.222 0.597 20 30 ACEDRN C=CCCC(=O)NCC(=O)NCC 202578842 344367309 /nfs/dbraw/zinc/36/73/09/344367309.db2.gz DNXSNWAXRLFIBE-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN CC#CCN1CCS(=O)CC1 204907212 344369993 /nfs/dbraw/zinc/36/99/93/344369993.db2.gz OJDOKKNTTHJOOI-UHFFFAOYSA-N 0 0 171.265 0.074 20 30 ACEDRN CCCCn1cnnc1C#N 204939444 344370442 /nfs/dbraw/zinc/37/04/42/344370442.db2.gz RTKJCBZSWXPLJC-UHFFFAOYSA-N 0 0 150.185 0.950 20 30 ACEDRN C=CCn1cc(C(=O)OC)ccc1=O 205982637 344375211 /nfs/dbraw/zinc/37/52/11/344375211.db2.gz ATDAYUCVTVCDSC-UHFFFAOYSA-N 0 0 193.202 0.821 20 30 ACEDRN C=CCn1cc(C(=O)OCC)nn1 206646797 344375640 /nfs/dbraw/zinc/37/56/40/344375640.db2.gz ZOYFGZHJVONCPX-UHFFFAOYSA-N 0 0 181.195 0.641 20 30 ACEDRN CC(=O)c1cn(CCCC#N)nn1 206754290 344375711 /nfs/dbraw/zinc/37/57/11/344375711.db2.gz LTFORQFDPLSIRT-UHFFFAOYSA-N 0 0 178.195 0.784 20 30 ACEDRN C#CCCCCC(=O)NO 207861293 344376524 /nfs/dbraw/zinc/37/65/24/344376524.db2.gz QFSGWVKCTYUGNH-UHFFFAOYSA-N 0 0 141.170 0.685 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC 212093184 344379612 /nfs/dbraw/zinc/37/96/12/344379612.db2.gz SDLZGAMTGHOWAF-ZCFIWIBFSA-N 0 0 143.186 0.060 20 30 ACEDRN CCCc1nnnn1CC#N 213278764 344380711 /nfs/dbraw/zinc/38/07/11/344380711.db2.gz RRSYQIJONCCYNI-UHFFFAOYSA-N 0 0 151.173 0.149 20 30 ACEDRN N#CCn1nnnc1-c1ccccn1 213279617 344380879 /nfs/dbraw/zinc/38/08/79/344380879.db2.gz MHWAMGVVLSRVQF-UHFFFAOYSA-N 0 0 186.178 0.259 20 30 ACEDRN Cc1nnnn1Cc1cccc(C#N)c1 213294828 344381284 /nfs/dbraw/zinc/38/12/84/344381284.db2.gz FXQBGLRJVSIZEL-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN Cc1nnnn1CCCC#N 213339839 344381329 /nfs/dbraw/zinc/38/13/29/344381329.db2.gz MPTHHEDWTKHYLQ-UHFFFAOYSA-N 0 0 151.173 0.285 20 30 ACEDRN Cc1nnnn1Cc1ccccc1C#N 213291388 344381402 /nfs/dbraw/zinc/38/14/02/344381402.db2.gz CDKGMBKRMPZLQM-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN CCCc1nnnn1CCCC#N 213340466 344381409 /nfs/dbraw/zinc/38/14/09/344381409.db2.gz ZLWXISYUKRXNOI-UHFFFAOYSA-N 0 0 179.227 0.929 20 30 ACEDRN N#CCCn1cc([O-])cn1 213582693 344381683 /nfs/dbraw/zinc/38/16/83/344381683.db2.gz PTECXAMKMCYRCY-UHFFFAOYSA-N 0 0 137.142 0.502 20 30 ACEDRN CC1(C)C[C@H](NC(=O)CC#N)CCO1 215409635 344389122 /nfs/dbraw/zinc/38/91/22/344389122.db2.gz BQJNQNCSVFATGB-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(C)(C)OC(=O)CNC(=O)CC#N 215435921 344389168 /nfs/dbraw/zinc/38/91/68/344389168.db2.gz MEIFIXGRFOXJHH-UHFFFAOYSA-N 0 0 198.222 0.358 20 30 ACEDRN CC1(C)C[C@@H](NC(=O)CC#N)CCO1 215409682 344389243 /nfs/dbraw/zinc/38/92/43/344389243.db2.gz BQJNQNCSVFATGB-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC1=NN(CCC#N)C(=O)CC1 216578092 344398841 /nfs/dbraw/zinc/39/88/41/344398841.db2.gz KPHNDJVTPLDVQK-UHFFFAOYSA-N 0 0 165.196 0.898 20 30 ACEDRN CC/C=C(/C)C(=O)NCC#N 216718805 344399231 /nfs/dbraw/zinc/39/92/31/344399231.db2.gz SWEQILOQDFZSCJ-DAXSKMNVSA-N 0 0 152.197 0.982 20 30 ACEDRN N#CCSc1cn[nH]n1 217072161 344400318 /nfs/dbraw/zinc/40/03/18/344400318.db2.gz LPAUJBCVRQQZME-UHFFFAOYSA-N 0 0 140.171 0.420 20 30 ACEDRN CC[C@@H](CO)NC(=O)[C@@H](C)C#N 217848736 344406514 /nfs/dbraw/zinc/40/65/14/344406514.db2.gz ZULNYPSNWDJSJT-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](CO)NC(=O)C1(C#N)CCC1 217849638 344406554 /nfs/dbraw/zinc/40/65/54/344406554.db2.gz SDVWZWBGZHMXFB-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](CO)NC(=O)[C@H](C)C#N 217848814 344406687 /nfs/dbraw/zinc/40/66/87/344406687.db2.gz ZULNYPSNWDJSJT-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](CO)NC(=O)C(C)(C)C#N 217851708 344407139 /nfs/dbraw/zinc/40/71/39/344407139.db2.gz QJCYKSXUAAWTRX-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](C=O)C(=O)[C@H]1CCOC1 217878769 344407492 /nfs/dbraw/zinc/40/74/92/344407492.db2.gz VFIXBUDHTYRKJD-RQJHMYQMSA-N 0 0 156.181 0.427 20 30 ACEDRN C[C@@H](C=O)C(=O)[C@H]1CCOC1 217878687 344407514 /nfs/dbraw/zinc/40/75/14/344407514.db2.gz VFIXBUDHTYRKJD-BQBZGAKWSA-N 0 0 156.181 0.427 20 30 ACEDRN CC[C@H](CCO)NC(=O)[C@@H](C#N)CC 217978361 344408314 /nfs/dbraw/zinc/40/83/14/344408314.db2.gz HKXBTWYBCWLEAY-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CCO)NC(=O)[C@@H](C#N)CC 217977594 344408350 /nfs/dbraw/zinc/40/83/50/344408350.db2.gz HKXBTWYBCWLEAY-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CCO)NC(=O)[C@H](C#N)CC 217977509 344408467 /nfs/dbraw/zinc/40/84/67/344408467.db2.gz HKXBTWYBCWLEAY-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](CC)CCO 217977667 344408504 /nfs/dbraw/zinc/40/85/04/344408504.db2.gz HKXBTWYBCWLEAY-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ccn(C)n1 218034783 344409202 /nfs/dbraw/zinc/40/92/02/344409202.db2.gz AICRLKSSTVPDCF-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccn(C)n1 218033987 344409143 /nfs/dbraw/zinc/40/91/43/344409143.db2.gz PQWJPMHYKDQSMP-LURJTMIESA-N 0 0 178.195 0.062 20 30 ACEDRN CN(CC#N)C(=O)c1ccn(C)n1 218035318 344409204 /nfs/dbraw/zinc/40/92/04/344409204.db2.gz NHCZGBXSJFXHPL-UHFFFAOYSA-N 0 0 178.195 0.016 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ccn(C)n1 218037326 344409282 /nfs/dbraw/zinc/40/92/82/344409282.db2.gz YYYUWVHAJKUXJV-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ccn(C)n1 218034708 344409360 /nfs/dbraw/zinc/40/93/60/344409360.db2.gz AICRLKSSTVPDCF-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ccn(C)n1 218037262 344409390 /nfs/dbraw/zinc/40/93/90/344409390.db2.gz YYYUWVHAJKUXJV-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN CC(C)C[C@@H](CO)NC(=O)[C@H](C)C#N 218168257 344410099 /nfs/dbraw/zinc/41/00/99/344410099.db2.gz DSCABEAVOILKTJ-BDAKNGLRSA-N 0 0 198.266 0.669 20 30 ACEDRN O=C(NO)c1nccs1 218171327 344410179 /nfs/dbraw/zinc/41/01/79/344410179.db2.gz LDIWOVZVSLURNZ-UHFFFAOYSA-N 0 0 144.155 0.262 20 30 ACEDRN CC(C)C[C@H](CO)NC(=O)[C@@H](C)C#N 218168196 344410229 /nfs/dbraw/zinc/41/02/29/344410229.db2.gz DSCABEAVOILKTJ-DTWKUNHWSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)C[C@H](CO)NC(=O)[C@H](C)C#N 218168324 344410234 /nfs/dbraw/zinc/41/02/34/344410234.db2.gz DSCABEAVOILKTJ-RKDXNWHRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)C[C@@H](CO)NC(=O)[C@@H](C)C#N 218168089 344410332 /nfs/dbraw/zinc/41/03/32/344410332.db2.gz DSCABEAVOILKTJ-IUCAKERBSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)N(C)CC 218222446 344410537 /nfs/dbraw/zinc/41/05/37/344410537.db2.gz MJIFKXXSLOSKFR-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)N(C)CC 218222370 344410543 /nfs/dbraw/zinc/41/05/43/344410543.db2.gz MJIFKXXSLOSKFR-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN Cc1ccncc1C(=O)NCC#N 218220687 344410563 /nfs/dbraw/zinc/41/05/63/344410563.db2.gz ISCZFRVNATYTEC-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN Cn1ccc(C(=O)NC(C)(C)C#N)n1 218195250 344410590 /nfs/dbraw/zinc/41/05/90/344410590.db2.gz HMXQODYOYNEDHJ-UHFFFAOYSA-N 0 0 192.222 0.452 20 30 ACEDRN C[C@H]1CO[C@H](C)CN1C(=O)[C@H](C)C#N 218403512 344411822 /nfs/dbraw/zinc/41/18/22/344411822.db2.gz BVLBGHZESNHPOS-HRDYMLBCSA-N 0 0 196.250 0.782 20 30 ACEDRN CCNc1ncncc1C#N 218575928 344413591 /nfs/dbraw/zinc/41/35/91/344413591.db2.gz YAFLJGVBAMOAHQ-UHFFFAOYSA-N 0 0 148.169 0.780 20 30 ACEDRN N#CCCNC(=O)c1cnccn1 218681816 344414769 /nfs/dbraw/zinc/41/47/69/344414769.db2.gz PFEAOQDPFWQFCB-UHFFFAOYSA-N 0 0 176.179 0.120 20 30 ACEDRN N#CCCNC(=O)C(F)F 218681715 344414992 /nfs/dbraw/zinc/41/49/92/344414992.db2.gz RUOYMBROUDGYKA-UHFFFAOYSA-N 0 0 148.112 0.281 20 30 ACEDRN N#Cc1cncnc1NC1CC1 218675420 344415017 /nfs/dbraw/zinc/41/50/17/344415017.db2.gz ZXLPQJSWJQWXKM-UHFFFAOYSA-N 0 0 160.180 0.923 20 30 ACEDRN C=CCNC(=O)NCC1CCOCC1 218709918 344415142 /nfs/dbraw/zinc/41/51/42/344415142.db2.gz KTNMHIHUBCHKFT-UHFFFAOYSA-N 0 0 198.266 0.898 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC[C@H](O)CC 218854614 344417117 /nfs/dbraw/zinc/41/71/17/344417117.db2.gz JYEDARVBYWLCPX-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CCNC(=O)[C@H](C#N)CC 218854686 344417132 /nfs/dbraw/zinc/41/71/32/344417132.db2.gz JYEDARVBYWLCPX-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](O)CCNC(=O)[C@@H](C#N)CC 218854473 344417250 /nfs/dbraw/zinc/41/72/50/344417250.db2.gz JYEDARVBYWLCPX-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCSCCNc1nnnn1C 218872044 344417320 /nfs/dbraw/zinc/41/73/20/344417320.db2.gz IOVCCLIPOWGWPU-UHFFFAOYSA-N 0 0 199.283 0.541 20 30 ACEDRN CC[C@H](O)CCNC(=O)[C@@H](C#N)CC 218854531 344417383 /nfs/dbraw/zinc/41/73/83/344417383.db2.gz JYEDARVBYWLCPX-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CCNC(=O)CC#N 218854371 344417415 /nfs/dbraw/zinc/41/74/15/344417415.db2.gz RITVKPKZHAXNNA-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN N#Cc1cncnc1N1CCCC1 218904013 344418138 /nfs/dbraw/zinc/41/81/38/344418138.db2.gz JCDJXDWPXJVHPD-UHFFFAOYSA-N 0 0 174.207 0.948 20 30 ACEDRN COCCNc1ncncc1C#N 218946387 344418189 /nfs/dbraw/zinc/41/81/89/344418189.db2.gz ZTLXNTJFLZVVCI-UHFFFAOYSA-N 0 0 178.195 0.407 20 30 ACEDRN C[C@H](O)CNC(=O)C1(C#N)CCC1 218966370 344418628 /nfs/dbraw/zinc/41/86/28/344418628.db2.gz PCSGDAMKMSVMJK-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@H](O)CNC(=O)C(C)(C)C#N 218966441 344418769 /nfs/dbraw/zinc/41/87/69/344418769.db2.gz XEQJZJKPZIFWCO-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN CC1CC(C#N)(C(=O)NC[C@H](C)O)C1 218965145 344418820 /nfs/dbraw/zinc/41/88/20/344418820.db2.gz LUKMDVUQGYBEKM-ZCUBBSJVSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](O)CNC(=O)C1(C#N)CCC1 218992857 344419122 /nfs/dbraw/zinc/41/91/22/344419122.db2.gz PCSGDAMKMSVMJK-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@H](O)CNC(=O)C(C)(C)C#N 218992951 344419224 /nfs/dbraw/zinc/41/92/24/344419224.db2.gz XEQJZJKPZIFWCO-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN CC1CC(C#N)(C(=O)NC[C@@H](C)O)C1 218991384 344419235 /nfs/dbraw/zinc/41/92/35/344419235.db2.gz LUKMDVUQGYBEKM-CCNFQMFXSA-N 0 0 196.250 0.423 20 30 ACEDRN C=CCCC(=O)N[C@H](C)c1nc[nH]n1 219123413 344419959 /nfs/dbraw/zinc/41/99/59/344419959.db2.gz MUFDDFHGYGERLZ-SSDOTTSWSA-N 0 0 194.238 0.948 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)c1nc[nH]n1 219123346 344420078 /nfs/dbraw/zinc/42/00/78/344420078.db2.gz MUFDDFHGYGERLZ-ZETCQYMHSA-N 0 0 194.238 0.948 20 30 ACEDRN CNC(=O)c1ncc(C#N)cc1Cl 219355480 344422845 /nfs/dbraw/zinc/42/28/45/344422845.db2.gz MNIXZZQPZUJIPE-UHFFFAOYSA-N 0 0 195.609 0.966 20 30 ACEDRN C#CC1(C(=O)OC)CC1 219376570 344423234 /nfs/dbraw/zinc/42/32/34/344423234.db2.gz GNQDMDGANKZKFF-UHFFFAOYSA-N 0 0 124.139 0.573 20 30 ACEDRN Cc1nn(CC#N)cc1N 219578431 344425780 /nfs/dbraw/zinc/42/57/80/344425780.db2.gz YRVHQOKCHHBNIW-UHFFFAOYSA-N 0 0 136.158 0.297 20 30 ACEDRN CC(C)C(=O)N1CC(C#N)C1 219615923 344426320 /nfs/dbraw/zinc/42/63/20/344426320.db2.gz CWYLPZVGAQMAFY-UHFFFAOYSA-N 0 0 152.197 0.624 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CC[C@H](C)O 219760893 344427348 /nfs/dbraw/zinc/42/73/48/344427348.db2.gz ZMWNQWXHNZBJQU-DTWKUNHWSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CC[C@@H](C)O 219760674 344427390 /nfs/dbraw/zinc/42/73/90/344427390.db2.gz ZMWNQWXHNZBJQU-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CC[C@H](C)O 219760813 344427800 /nfs/dbraw/zinc/42/78/00/344427800.db2.gz ZMWNQWXHNZBJQU-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CC[C@@H](C)O 219760749 344427836 /nfs/dbraw/zinc/42/78/36/344427836.db2.gz ZMWNQWXHNZBJQU-RKDXNWHRSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc(F)nc1 219916380 344429419 /nfs/dbraw/zinc/42/94/19/344429419.db2.gz KJYQMUHHGSEVAU-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN C#CCNC(=O)c1cncs1 220035707 344429997 /nfs/dbraw/zinc/42/99/97/344429997.db2.gz YNSNEAXMVCTCNE-UHFFFAOYSA-N 0 0 166.205 0.506 20 30 ACEDRN C[C@H](O)CN(C)C[C@@H](C)C#N 220179002 344431168 /nfs/dbraw/zinc/43/11/68/344431168.db2.gz MBZPCUISVGSXAW-YUMQZZPRSA-N 0 0 156.229 0.459 20 30 ACEDRN N#CCNC(=O)c1c(O)cccc1O 220254735 344431515 /nfs/dbraw/zinc/43/15/15/344431515.db2.gz GGWYEBOIZZTTSO-UHFFFAOYSA-N 0 0 192.174 0.351 20 30 ACEDRN N#CCNC(=O)c1ccc(O)cc1O 220454284 344432526 /nfs/dbraw/zinc/43/25/26/344432526.db2.gz BLCKKFZUFSIUMO-UHFFFAOYSA-N 0 0 192.174 0.351 20 30 ACEDRN N#CCCN(CCO)C1CCC1 220508571 344433150 /nfs/dbraw/zinc/43/31/50/344433150.db2.gz OTPWANAMFGVPJX-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]1COC 220698607 344434131 /nfs/dbraw/zinc/43/41/31/344434131.db2.gz OECGMLSMBDBSCE-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H]1COC 220698549 344434453 /nfs/dbraw/zinc/43/44/53/344434453.db2.gz OECGMLSMBDBSCE-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN N#CCC(=O)NC1CCSCC1 220760407 344434978 /nfs/dbraw/zinc/43/49/78/344434978.db2.gz QELYWEDOXTVVFG-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCC[N@@H+]1C 220831949 344435712 /nfs/dbraw/zinc/43/57/12/344435712.db2.gz HIKWLYFMQPJIFB-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN CCc1nn(C)cc1C(=O)NCC#N 220975010 344437005 /nfs/dbraw/zinc/43/70/05/344437005.db2.gz ZXIWQVHCNLHBRY-UHFFFAOYSA-N 0 0 192.222 0.236 20 30 ACEDRN N#Cc1ccnc2c1CCN2 220982120 344437041 /nfs/dbraw/zinc/43/70/41/344437041.db2.gz SGOXSUQAESDGFV-UHFFFAOYSA-N 0 0 145.165 0.921 20 30 ACEDRN N#CCn1cc(F)cn1 221099132 344437897 /nfs/dbraw/zinc/43/78/97/344437897.db2.gz YSCBIEHUHRHXKH-UHFFFAOYSA-N 0 0 125.106 0.546 20 30 ACEDRN N#CCCN(CCO)CC(F)F 221101329 344438106 /nfs/dbraw/zinc/43/81/06/344438106.db2.gz MSTYRFOWGPXEDT-UHFFFAOYSA-N 0 0 178.182 0.459 20 30 ACEDRN N#CCN(CCO)C1CCC1 221145433 344438474 /nfs/dbraw/zinc/43/84/74/344438474.db2.gz SPXJJIDPAQUIMT-UHFFFAOYSA-N 0 0 154.213 0.357 20 30 ACEDRN COC(=O)[C@@H](C)N(C)C[C@@H](C)C#N 221474372 344443846 /nfs/dbraw/zinc/44/38/46/344443846.db2.gz IURDOFXHSVJVND-JGVFFNPUSA-N 0 0 184.239 0.639 20 30 ACEDRN C#Cc1ccc(CC(N)=O)cc1 221998252 344447967 /nfs/dbraw/zinc/44/79/67/344447967.db2.gz MQUUANKDAVAZNU-UHFFFAOYSA-N 0 0 159.188 0.696 20 30 ACEDRN C[C@@H](C#N)C(=O)N(CCO)C1CCC1 222142109 344449010 /nfs/dbraw/zinc/44/90/10/344449010.db2.gz YITHUXXOQLLQIJ-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCC(=O)N(CCO)C1CCC1 222130408 344449071 /nfs/dbraw/zinc/44/90/71/344449071.db2.gz LPARLHPKOSEKQG-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN C[C@H](C#N)C(=O)N(CCO)C1CCC1 222142162 344449371 /nfs/dbraw/zinc/44/93/71/344449371.db2.gz YITHUXXOQLLQIJ-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C=CCSCCNC(N)=O 222220827 344450120 /nfs/dbraw/zinc/45/01/20/344450120.db2.gz GLSYZZATNHBRKT-UHFFFAOYSA-N 0 0 160.242 0.574 20 30 ACEDRN C=CCNC(=O)COCCC 222216369 344450224 /nfs/dbraw/zinc/45/02/24/344450224.db2.gz ZVNVTLVUOBQISE-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C#CCN1C[C@@H](C)OC[C@@H]1C 222480048 344452407 /nfs/dbraw/zinc/45/24/07/344452407.db2.gz JHWBGFYSILCNKK-DTWKUNHWSA-N 0 0 153.225 0.729 20 30 ACEDRN C#CCN1C[C@H](C)OC[C@@H]1C 222480107 344452558 /nfs/dbraw/zinc/45/25/58/344452558.db2.gz JHWBGFYSILCNKK-IUCAKERBSA-N 0 0 153.225 0.729 20 30 ACEDRN COCCCOCCN(C)CC#N 222986350 344455380 /nfs/dbraw/zinc/45/53/80/344455380.db2.gz WFGNJXVKUKGHTK-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N1CCO[C@@H](C#N)C1 223145771 344457203 /nfs/dbraw/zinc/45/72/03/344457203.db2.gz AFANAQHKYQMMAR-VGMNWLOBSA-N 0 0 194.234 0.393 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N1CCO[C@@H](C#N)C1 223145886 344457206 /nfs/dbraw/zinc/45/72/06/344457206.db2.gz AFANAQHKYQMMAR-HRDYMLBCSA-N 0 0 194.234 0.393 20 30 ACEDRN N#C[C@H]1CN(C[C@@H]2CCCO2)CCO1 223157196 344457218 /nfs/dbraw/zinc/45/72/18/344457218.db2.gz JCADPTUBKXCCSR-UWVGGRQHSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@H]1CN(C[C@@H]2CCOC2)CCO1 223156288 344457484 /nfs/dbraw/zinc/45/74/84/344457484.db2.gz YRXSNKSICQKBTK-UWVGGRQHSA-N 0 0 196.250 0.247 20 30 ACEDRN CC(C)[C@@H](CCO)NC(=O)[C@H](C)C#N 223301437 344459240 /nfs/dbraw/zinc/45/92/40/344459240.db2.gz GGILHODGVHYRRZ-RKDXNWHRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@H](CCO)NC(=O)[C@@H](C)C#N 223301390 344459258 /nfs/dbraw/zinc/45/92/58/344459258.db2.gz GGILHODGVHYRRZ-IUCAKERBSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@@H](CCO)NC(=O)[C@@H](C)C#N 223301342 344459486 /nfs/dbraw/zinc/45/94/86/344459486.db2.gz GGILHODGVHYRRZ-DTWKUNHWSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@H](CCO)NC(=O)[C@H](C)C#N 223301490 344459531 /nfs/dbraw/zinc/45/95/31/344459531.db2.gz GGILHODGVHYRRZ-BDAKNGLRSA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccn(C)c1 223656345 344461324 /nfs/dbraw/zinc/46/13/24/344461324.db2.gz AIOBVFDQDUMCGU-MRVPVSSYSA-N 0 0 191.234 0.801 20 30 ACEDRN CNC(=O)[C@@H](C)CN(C)CCC#N 223670346 344461397 /nfs/dbraw/zinc/46/13/97/344461397.db2.gz UPVKYMRRIXBCRK-QMMMGPOBSA-N 0 0 183.255 0.214 20 30 ACEDRN CNC(=O)[C@H](C)CN(C)CCC#N 223670394 344461537 /nfs/dbraw/zinc/46/15/37/344461537.db2.gz UPVKYMRRIXBCRK-MRVPVSSYSA-N 0 0 183.255 0.214 20 30 ACEDRN CC#CC[N@@H+]1C[C@@H](C)[C@@H](C(=O)[O-])C1 223801693 344463624 /nfs/dbraw/zinc/46/36/24/344463624.db2.gz RSHQPMKQOHKNRL-BDAKNGLRSA-N 0 0 181.235 0.662 20 30 ACEDRN CC#CC[N@@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1 223801744 344463610 /nfs/dbraw/zinc/46/36/10/344463610.db2.gz RSHQPMKQOHKNRL-IUCAKERBSA-N 0 0 181.235 0.662 20 30 ACEDRN Cc1cnc(C(=O)N[C@@H](C)C#N)cn1 223902772 344464219 /nfs/dbraw/zinc/46/42/19/344464219.db2.gz DZDWMJUBQYKQOD-LURJTMIESA-N 0 0 190.206 0.427 20 30 ACEDRN C=CCSCCNC(=O)COC 223891475 344464274 /nfs/dbraw/zinc/46/42/74/344464274.db2.gz YJTUUOPVLNYCAG-UHFFFAOYSA-N 0 0 189.280 0.668 20 30 ACEDRN C#CCNC(=O)c1cnc(C)s1 223910139 344464418 /nfs/dbraw/zinc/46/44/18/344464418.db2.gz UEXGILWYHWSOBG-UHFFFAOYSA-N 0 0 180.232 0.815 20 30 ACEDRN C=CCSCCNC(=O)NC 223899637 344464405 /nfs/dbraw/zinc/46/44/05/344464405.db2.gz LVUOXJSVVLUFCU-UHFFFAOYSA-N 0 0 174.269 0.835 20 30 ACEDRN N#Cc1nccc(N2CCCC2)n1 224076636 344466012 /nfs/dbraw/zinc/46/60/12/344466012.db2.gz IVVMUTSIIDHUEK-UHFFFAOYSA-N 0 0 174.207 0.948 20 30 ACEDRN CN1CCN(C(C)(C)C=O)CC1 224120136 344466596 /nfs/dbraw/zinc/46/65/96/344466596.db2.gz OYZGROOACZAOGV-UHFFFAOYSA-N 0 0 170.256 0.211 20 30 ACEDRN CO[C@@H](C)CNC(=O)[C@H](C)C#N 224216722 344466789 /nfs/dbraw/zinc/46/67/89/344466789.db2.gz OCRYZPJKFBOKKB-RQJHMYQMSA-N 0 0 170.212 0.297 20 30 ACEDRN CO[C@H](C)CNC(=O)[C@H](C)C#N 224216778 344466803 /nfs/dbraw/zinc/46/68/03/344466803.db2.gz OCRYZPJKFBOKKB-RNFRBKRXSA-N 0 0 170.212 0.297 20 30 ACEDRN CO[C@H](C)CNC(=O)C1(C#N)CCC1 224217399 344466813 /nfs/dbraw/zinc/46/68/13/344466813.db2.gz JYOJHAOPQXRUFM-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@@H](C)CNC(=O)C1(C#N)CCC1 224217351 344466816 /nfs/dbraw/zinc/46/68/16/344466816.db2.gz JYOJHAOPQXRUFM-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](C)OC 224216955 344466819 /nfs/dbraw/zinc/46/68/19/344466819.db2.gz WEGYJMXEIJMOKE-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](C)CNC(=O)C(C)(C)C#N 224215346 344466827 /nfs/dbraw/zinc/46/68/27/344466827.db2.gz AUXKYNHEMWFJSM-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@@H](C)CNC(=O)C(C)(C)C#N 224215290 344466859 /nfs/dbraw/zinc/46/68/59/344466859.db2.gz AUXKYNHEMWFJSM-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](C)CNC(=O)[C@@H](C)C#N 224216677 344466984 /nfs/dbraw/zinc/46/69/84/344466984.db2.gz OCRYZPJKFBOKKB-NKWVEPMBSA-N 0 0 170.212 0.297 20 30 ACEDRN CO[C@@H](C)CNC(=O)[C@@H](C)C#N 224216628 344467036 /nfs/dbraw/zinc/46/70/36/344467036.db2.gz OCRYZPJKFBOKKB-BQBZGAKWSA-N 0 0 170.212 0.297 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](C)OC 224217007 344467044 /nfs/dbraw/zinc/46/70/44/344467044.db2.gz WEGYJMXEIJMOKE-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](C)OC 224216910 344467097 /nfs/dbraw/zinc/46/70/97/344467097.db2.gz WEGYJMXEIJMOKE-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](C)OC 224216856 344467153 /nfs/dbraw/zinc/46/71/53/344467153.db2.gz WEGYJMXEIJMOKE-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@@H](C)CNc1nccnc1C#N 224220197 344467393 /nfs/dbraw/zinc/46/73/93/344467393.db2.gz APYNBTZHIOCYRM-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN CO[C@H](C)CNc1nccnc1C#N 224220253 344467443 /nfs/dbraw/zinc/46/74/43/344467443.db2.gz APYNBTZHIOCYRM-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cnccn1 224382774 344468386 /nfs/dbraw/zinc/46/83/86/344468386.db2.gz BBAPOAVUTFKOHH-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cnccn1 224382829 344468514 /nfs/dbraw/zinc/46/85/14/344468514.db2.gz BBAPOAVUTFKOHH-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN CC[C@H](CO)NC(=O)C(C)(C)C#N 224538349 344470132 /nfs/dbraw/zinc/47/01/32/344470132.db2.gz QJCYKSXUAAWTRX-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](CO)NC(=O)C1(C#N)CCC1 224537901 344470192 /nfs/dbraw/zinc/47/01/92/344470192.db2.gz SDVWZWBGZHMXFB-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@H](CO)NC(=O)[C@H](C)C#N 224536774 344470200 /nfs/dbraw/zinc/47/02/00/344470200.db2.gz ZULNYPSNWDJSJT-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](CO)NC(=O)[C@@H](C)C#N 224536729 344470424 /nfs/dbraw/zinc/47/04/24/344470424.db2.gz ZULNYPSNWDJSJT-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN CC1(C#N)CN(C(=O)C(F)(F)F)C1 224673650 344472104 /nfs/dbraw/zinc/47/21/04/344472104.db2.gz LXDPBBCCTJMDHG-UHFFFAOYSA-N 0 0 192.140 0.921 20 30 ACEDRN CS(=O)(=O)O[C@H]1CCOC[C@H]1F 224850466 344473913 /nfs/dbraw/zinc/47/39/13/344473913.db2.gz ISMGDABABBATQE-RITPCOANSA-N 0 0 198.215 0.090 20 30 ACEDRN CS(=O)(=O)O[C@@H]1CCOC[C@H]1F 224850426 344474033 /nfs/dbraw/zinc/47/40/33/344474033.db2.gz ISMGDABABBATQE-PHDIDXHHSA-N 0 0 198.215 0.090 20 30 ACEDRN N#Cc1cccn(CCCO)c1=O 224967301 344475178 /nfs/dbraw/zinc/47/51/78/344475178.db2.gz MSQBJGQINNZIME-UHFFFAOYSA-N 0 0 178.191 0.102 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](C)c1nc[nH]n1 225050527 344475510 /nfs/dbraw/zinc/47/55/10/344475510.db2.gz PJPOTIIYGDOQBO-WDSKDSINSA-N 0 0 193.210 0.142 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)c1nc[nH]n1 225050562 344475548 /nfs/dbraw/zinc/47/55/48/344475548.db2.gz PJPOTIIYGDOQBO-RITPCOANSA-N 0 0 193.210 0.142 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)c1nc[nH]n1 225050599 344475593 /nfs/dbraw/zinc/47/55/93/344475593.db2.gz PJPOTIIYGDOQBO-NTSWFWBYSA-N 0 0 193.210 0.142 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](C)c1nc[nH]n1 225050639 344475625 /nfs/dbraw/zinc/47/56/25/344475625.db2.gz PJPOTIIYGDOQBO-PHDIDXHHSA-N 0 0 193.210 0.142 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCn1cccc1 225018627 344475692 /nfs/dbraw/zinc/47/56/92/344475692.db2.gz KPWOLYYRNLWDKL-VIFPVBQESA-N 0 0 191.234 0.764 20 30 ACEDRN C[C@H](C#N)C(=O)NCCn1cccc1 225018666 344475826 /nfs/dbraw/zinc/47/58/26/344475826.db2.gz KPWOLYYRNLWDKL-SECBINFHSA-N 0 0 191.234 0.764 20 30 ACEDRN C#CC1(C(=O)OCC)CC1 225057608 344476125 /nfs/dbraw/zinc/47/61/25/344476125.db2.gz QXWVAUUAZRUWOR-UHFFFAOYSA-N 0 0 138.166 0.963 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@](C)(O)C1 225153073 344477314 /nfs/dbraw/zinc/47/73/14/344477314.db2.gz RNWMRKRIJHTSFK-CBAPKCEASA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@](C)(O)C1 225153110 344477453 /nfs/dbraw/zinc/47/74/53/344477453.db2.gz RNWMRKRIJHTSFK-APPZFPTMSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@](C)(O)C1 225153035 344477501 /nfs/dbraw/zinc/47/75/01/344477501.db2.gz RNWMRKRIJHTSFK-VXNVDRBHSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@@](C)(O)C1 225152995 344477557 /nfs/dbraw/zinc/47/75/57/344477557.db2.gz RNWMRKRIJHTSFK-IONNQARKSA-N 0 0 182.223 0.129 20 30 ACEDRN COCc1noc(CSCC#N)n1 225269055 344479013 /nfs/dbraw/zinc/47/90/13/344479013.db2.gz LLXVZJDRDOVTQM-UHFFFAOYSA-N 0 0 199.235 0.973 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cnccn1 225467629 344481611 /nfs/dbraw/zinc/48/16/11/344481611.db2.gz HEGJYDZLQDEDLH-SSDOTTSWSA-N 0 0 190.206 0.366 20 30 ACEDRN CCCOCC(=O)NC(C)(C)C#N 225592076 344483384 /nfs/dbraw/zinc/48/33/84/344483384.db2.gz MXGYTOHCSFHZHV-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC(C)(C#N)NC(=O)Cn1cccn1 225763192 344486213 /nfs/dbraw/zinc/48/62/13/344486213.db2.gz XQNXZXDGDBBOFB-UHFFFAOYSA-N 0 0 192.222 0.301 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccn(C)n1 225759269 344486226 /nfs/dbraw/zinc/48/62/26/344486226.db2.gz SDPVIRIOBCSJKN-ZETCQYMHSA-N 0 0 192.222 0.310 20 30 ACEDRN CCCOCC(=O)NC[C@@H](C)C#N 225759910 344486266 /nfs/dbraw/zinc/48/62/66/344486266.db2.gz UTSKYYDGUPYKKD-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)Cn1cccn1 225759820 344486388 /nfs/dbraw/zinc/48/63/88/344486388.db2.gz XCMPSEAMCIFUBU-QMMMGPOBSA-N 0 0 192.222 0.159 20 30 ACEDRN CCCOCC(=O)NC[C@H](C)C#N 225759940 344486457 /nfs/dbraw/zinc/48/64/57/344486457.db2.gz UTSKYYDGUPYKKD-MRVPVSSYSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccn(C)n1 225759288 344486511 /nfs/dbraw/zinc/48/65/11/344486511.db2.gz SDPVIRIOBCSJKN-SSDOTTSWSA-N 0 0 192.222 0.310 20 30 ACEDRN N#Cc1cccc(F)c1CC(N)=O 225863003 344488710 /nfs/dbraw/zinc/48/87/10/344488710.db2.gz AAAITODGMHXOBF-UHFFFAOYSA-N 0 0 178.166 0.725 20 30 ACEDRN C[C@H](O)CN(C)[C@@H](C)CC#N 225885244 344488937 /nfs/dbraw/zinc/48/89/37/344488937.db2.gz DYWMGDXLWZTVRY-YUMQZZPRSA-N 0 0 156.229 0.601 20 30 ACEDRN C#CCNC(=O)c1cnc(Cl)cn1 225927737 344489604 /nfs/dbraw/zinc/48/96/04/344489604.db2.gz KFBCITOTCQDECR-UHFFFAOYSA-N 0 0 195.609 0.493 20 30 ACEDRN Cc1cnc(C(=O)NCC#N)cn1 226035035 344490836 /nfs/dbraw/zinc/49/08/36/344490836.db2.gz ZCIKPWZFKMFZJI-UHFFFAOYSA-N 0 0 176.179 0.038 20 30 ACEDRN CCN(CC#N)CCc1cnn(C)c1 226151751 344493090 /nfs/dbraw/zinc/49/30/90/344493090.db2.gz PXYHHCYJGLTKKX-UHFFFAOYSA-N 0 0 192.266 0.808 20 30 ACEDRN CCCOCC(=O)NCC#N 226231167 344495373 /nfs/dbraw/zinc/49/53/73/344495373.db2.gz VMBZCYSVFNEABQ-UHFFFAOYSA-N 0 0 156.185 0.053 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccnc(F)c1 226230303 344495396 /nfs/dbraw/zinc/49/53/96/344495396.db2.gz IWJCHTWMSMLWRO-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN C[C@@H](C(=O)NCC#N)n1cccn1 226231350 344495442 /nfs/dbraw/zinc/49/54/42/344495442.db2.gz OTZOGKUCSXCXKA-ZETCQYMHSA-N 0 0 178.195 0.084 20 30 ACEDRN CCCOCC(=O)N[C@@H](C)C#N 226230236 344495502 /nfs/dbraw/zinc/49/55/02/344495502.db2.gz LTGFGJUEOWLJTM-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN C[C@H](C(=O)NCC#N)n1cccn1 226231359 344495569 /nfs/dbraw/zinc/49/55/69/344495569.db2.gz OTZOGKUCSXCXKA-SSDOTTSWSA-N 0 0 178.195 0.084 20 30 ACEDRN N#CCNC(=O)COCC(F)(F)F 226231305 344495571 /nfs/dbraw/zinc/49/55/71/344495571.db2.gz HEVPAJBTUKEYBM-UHFFFAOYSA-N 0 0 196.128 0.205 20 30 ACEDRN N#CCNC(=O)c1cncs1 226231245 344495657 /nfs/dbraw/zinc/49/56/57/344495657.db2.gz NRQUBMATWPCSAH-UHFFFAOYSA-N 0 0 167.193 0.396 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@H](C)[C@@H]1CO 226325345 344499436 /nfs/dbraw/zinc/49/94/36/344499436.db2.gz NGEJMVZBFKQOLX-HLTSFMKQSA-N 0 0 196.250 0.375 20 30 ACEDRN C#C[C@H](CC)NC(=O)C(F)F 226406208 344502335 /nfs/dbraw/zinc/50/23/35/344502335.db2.gz QFPSBADKWCQPRH-RXMQYKEDSA-N 0 0 161.151 0.780 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C(F)F 226406203 344502390 /nfs/dbraw/zinc/50/23/90/344502390.db2.gz QFPSBADKWCQPRH-YFKPBYRVSA-N 0 0 161.151 0.780 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CCO[C@@H]1C 226512586 344505085 /nfs/dbraw/zinc/50/50/85/344505085.db2.gz NVSPPCSQFUKMFC-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CCO[C@@H]1C 226512593 344505101 /nfs/dbraw/zinc/50/51/01/344505101.db2.gz NVSPPCSQFUKMFC-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCO[C@@H]1C 226512651 344505142 /nfs/dbraw/zinc/50/51/42/344505142.db2.gz BJMJYJQUKPAYRE-HLTSFMKQSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCO[C@@H]1C 226512640 344505169 /nfs/dbraw/zinc/50/51/69/344505169.db2.gz BJMJYJQUKPAYRE-IWSPIJDZSA-N 0 0 196.250 0.687 20 30 ACEDRN CC[C@](C)(CCO)NC(=O)[C@@H](C)C#N 226522346 344505574 /nfs/dbraw/zinc/50/55/74/344505574.db2.gz KZKAEFJIXSISQW-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN N#CCNC(=O)c1cnc(Cl)cn1 226553395 344506525 /nfs/dbraw/zinc/50/65/25/344506525.db2.gz TXKMVLKWNVIUCO-UHFFFAOYSA-N 0 0 196.597 0.383 20 30 ACEDRN CC[C@H](C#N)NC(=O)Cn1cccn1 226565391 344506742 /nfs/dbraw/zinc/50/67/42/344506742.db2.gz ZPQHHNFUSRXIQG-MRVPVSSYSA-N 0 0 192.222 0.301 20 30 ACEDRN CC[C@@H](C#N)NC(=O)Cn1cccn1 226565385 344506773 /nfs/dbraw/zinc/50/67/73/344506773.db2.gz ZPQHHNFUSRXIQG-QMMMGPOBSA-N 0 0 192.222 0.301 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnccn1 226565401 344506876 /nfs/dbraw/zinc/50/68/76/344506876.db2.gz VDLUSSWRIDPEFY-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnccn1 226565408 344506903 /nfs/dbraw/zinc/50/69/03/344506903.db2.gz VDLUSSWRIDPEFY-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN C#CCNC(=O)c1cn(C)nc1C 226638628 344509264 /nfs/dbraw/zinc/50/92/64/344509264.db2.gz RXKIEWLKXQZDOO-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN Cc1nn(C)cc1C(=O)N[C@@H](C)C#N 226638957 344509272 /nfs/dbraw/zinc/50/92/72/344509272.db2.gz AESDAWWTMNBMPY-LURJTMIESA-N 0 0 192.222 0.370 20 30 ACEDRN CC(C)(C)[C@H](CCO)NCC#N 226670405 344509991 /nfs/dbraw/zinc/50/99/91/344509991.db2.gz ULDKLUPFRSGENH-QMMMGPOBSA-N 0 0 170.256 0.897 20 30 ACEDRN CC(C)(C)[C@@H](CCO)NCC#N 226670402 344509996 /nfs/dbraw/zinc/50/99/96/344509996.db2.gz ULDKLUPFRSGENH-MRVPVSSYSA-N 0 0 170.256 0.897 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@@H](C(=O)NCC#N)[C@@H]1C 226734302 344511237 /nfs/dbraw/zinc/51/12/37/344511237.db2.gz XUWKTSQYBGFBHK-XAVMHZPKSA-N 0 0 196.250 0.686 20 30 ACEDRN C=CC(=O)C1([NH3+])CCOCC1 226812891 344514440 /nfs/dbraw/zinc/51/44/40/344514440.db2.gz HLPIQIMUJNQIJT-UHFFFAOYSA-N 0 0 155.197 0.249 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1C[C@@H]1C 226995915 344518756 /nfs/dbraw/zinc/51/87/56/344518756.db2.gz KUAZBYFYSPBPJW-CSMHCCOUSA-N 0 0 166.224 0.918 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1C[C@@H]1C 226995905 344518900 /nfs/dbraw/zinc/51/89/00/344518900.db2.gz KUAZBYFYSPBPJW-GJMOJQLCSA-N 0 0 166.224 0.918 20 30 ACEDRN Cc1cc(C(=O)NCC#N)ccc1O 226987091 344518941 /nfs/dbraw/zinc/51/89/41/344518941.db2.gz IHOQTYCCGIOJIB-UHFFFAOYSA-N 0 0 190.202 0.954 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CCCCCO 227061475 344520748 /nfs/dbraw/zinc/52/07/48/344520748.db2.gz CLMBDRMSXLEMJQ-VIFPVBQESA-N 0 0 198.266 0.767 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CCCCCO 227061480 344520820 /nfs/dbraw/zinc/52/08/20/344520820.db2.gz CLMBDRMSXLEMJQ-SECBINFHSA-N 0 0 198.266 0.767 20 30 ACEDRN CN(CCCCCO)C(=O)CC#N 227061290 344521000 /nfs/dbraw/zinc/52/10/00/344521000.db2.gz VPBRDVOBGBCQMS-UHFFFAOYSA-N 0 0 184.239 0.521 20 30 ACEDRN CN(CC#N)[C@H]1CCCOC1 227080276 344521358 /nfs/dbraw/zinc/52/13/58/344521358.db2.gz LZWWCVICLXPBAW-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN N#C[C@H]1CN([C@@H]2CCCOC2)CCO1 227080507 344521424 /nfs/dbraw/zinc/52/14/24/344521424.db2.gz XWENARAIDQINQV-ZJUUUORDSA-N 0 0 196.250 0.390 20 30 ACEDRN CN(CC#N)[C@@H]1CCCOC1 227080271 344521450 /nfs/dbraw/zinc/52/14/50/344521450.db2.gz LZWWCVICLXPBAW-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN N#C[C@@H]1CN([C@@H]2CCCOC2)CCO1 227080499 344521547 /nfs/dbraw/zinc/52/15/47/344521547.db2.gz XWENARAIDQINQV-NXEZZACHSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@H]1CCCN([C@H]2CCOC2=O)C1 227259277 344526721 /nfs/dbraw/zinc/52/67/21/344526721.db2.gz WLIGRVVHMQKNFD-BDAKNGLRSA-N 0 0 194.234 0.537 20 30 ACEDRN CCNc1nn(C)c(N)c1C#N 227316333 344528307 /nfs/dbraw/zinc/52/83/07/344528307.db2.gz AWKRKGAGBBBBIE-UHFFFAOYSA-N 0 0 165.200 0.306 20 30 ACEDRN Cc1cncc(Cn2cnc(C#N)n2)c1 227300581 344528347 /nfs/dbraw/zinc/52/83/47/344528347.db2.gz JNOVGZDGUPWHAN-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN CCN(C)c1nn(C)c(N)c1C#N 227316359 344528412 /nfs/dbraw/zinc/52/84/12/344528412.db2.gz OISBSMDBLZZMSY-UHFFFAOYSA-N 0 0 179.227 0.330 20 30 ACEDRN Cn1nc(NC2CC2)c(C#N)c1N 227316473 344528415 /nfs/dbraw/zinc/52/84/15/344528415.db2.gz NLIOKLDHNDTSCW-UHFFFAOYSA-N 0 0 177.211 0.448 20 30 ACEDRN CCCNc1nn(C)c(N)c1C#N 227316413 344528436 /nfs/dbraw/zinc/52/84/36/344528436.db2.gz NZPKIXJKZJOVBJ-UHFFFAOYSA-N 0 0 179.227 0.696 20 30 ACEDRN CCn1nc(NC)c(C#N)c1N 227322774 344528790 /nfs/dbraw/zinc/52/87/90/344528790.db2.gz ZJBOMPDEGRGTOG-UHFFFAOYSA-N 0 0 165.200 0.399 20 30 ACEDRN CCNc1nn(CC)c(N)c1C#N 227322855 344528803 /nfs/dbraw/zinc/52/88/03/344528803.db2.gz NIGOZPCOVJOTTH-UHFFFAOYSA-N 0 0 179.227 0.789 20 30 ACEDRN CNc1nn(C(C)C)c(N)c1C#N 227322335 344528846 /nfs/dbraw/zinc/52/88/46/344528846.db2.gz CKMLDWUBQAZTLJ-UHFFFAOYSA-N 0 0 179.227 0.960 20 30 ACEDRN COC1(CNC(=O)[C@H](C)C#N)CCC1 227515386 344533224 /nfs/dbraw/zinc/53/32/24/344533224.db2.gz JHTBJXGWANLNEE-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN COC1(CNC(=O)[C@@H](C)C#N)CCC1 227515381 344533309 /nfs/dbraw/zinc/53/33/09/344533309.db2.gz JHTBJXGWANLNEE-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCn1nc(N(C)C)c(C#N)c1N 227528822 344533406 /nfs/dbraw/zinc/53/34/06/344533406.db2.gz NETNZLWOFCRYSL-UHFFFAOYSA-N 0 0 179.227 0.423 20 30 ACEDRN CC#CC(=O)NC[C@H]1CC[C@@H](O)C1 227537501 344533971 /nfs/dbraw/zinc/53/39/71/344533971.db2.gz AWVCXPCLUPGSSQ-DTWKUNHWSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)NC[C@H]1CC[C@H](O)C1 227537511 344534069 /nfs/dbraw/zinc/53/40/69/344534069.db2.gz AWVCXPCLUPGSSQ-IUCAKERBSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CC[C@@H](O)C1 227537493 344534096 /nfs/dbraw/zinc/53/40/96/344534096.db2.gz AWVCXPCLUPGSSQ-RKDXNWHRSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CC[C@H](O)C1 227537505 344534138 /nfs/dbraw/zinc/53/41/38/344534138.db2.gz AWVCXPCLUPGSSQ-BDAKNGLRSA-N 0 0 181.235 0.287 20 30 ACEDRN CC[C@@H](C(N)=O)N1CCC[C@@H](C#N)C1 227577761 344535833 /nfs/dbraw/zinc/53/58/33/344535833.db2.gz PANUHSQMVYLRIL-IUCAKERBSA-N 0 0 195.266 0.486 20 30 ACEDRN CC[C@H](C(N)=O)N1CCC[C@@H](C#N)C1 227577766 344535844 /nfs/dbraw/zinc/53/58/44/344535844.db2.gz PANUHSQMVYLRIL-DTWKUNHWSA-N 0 0 195.266 0.486 20 30 ACEDRN C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C#N)C1 227577113 344535909 /nfs/dbraw/zinc/53/59/09/344535909.db2.gz MADOGANAQIHDTQ-YUMQZZPRSA-N 0 0 182.223 0.695 20 30 ACEDRN C[C@H](C(N)=O)N1CCC[C@@H](C#N)C1 227578428 344536094 /nfs/dbraw/zinc/53/60/94/344536094.db2.gz YZUUNJHPEMRRKE-SFYZADRCSA-N 0 0 181.239 0.096 20 30 ACEDRN COC(=O)[C@H](C)N1CCC[C@@H](C#N)C1 227578033 344536142 /nfs/dbraw/zinc/53/61/42/344536142.db2.gz RERPXNJALLXHNE-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](C#N)C1 227577116 344536153 /nfs/dbraw/zinc/53/61/53/344536153.db2.gz MADOGANAQIHDTQ-SFYZADRCSA-N 0 0 182.223 0.695 20 30 ACEDRN COC(=O)[C@@H](C)N1CCC[C@@H](C#N)C1 227578028 344536202 /nfs/dbraw/zinc/53/62/02/344536202.db2.gz RERPXNJALLXHNE-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC[C@@H](C#N)C1 227578422 344536221 /nfs/dbraw/zinc/53/62/21/344536221.db2.gz YZUUNJHPEMRRKE-YUMQZZPRSA-N 0 0 181.239 0.096 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(C)(C)CCO 227610201 344536331 /nfs/dbraw/zinc/53/63/31/344536331.db2.gz CDFNTPLENGNGOM-MRVPVSSYSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](O)CN1CCC[C@@H](C#N)C1 227578786 344536528 /nfs/dbraw/zinc/53/65/28/344536528.db2.gz LCOOUHAUZGTULD-BDAKNGLRSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@H](O)CN1CCC[C@@H](C#N)C1 227578788 344536546 /nfs/dbraw/zinc/53/65/46/344536546.db2.gz LCOOUHAUZGTULD-IUCAKERBSA-N 0 0 168.240 0.603 20 30 ACEDRN CN(CCC#N)CCc1cnn(C)c1 227599719 344536596 /nfs/dbraw/zinc/53/65/96/344536596.db2.gz FGEVVDXZGZSCPD-UHFFFAOYSA-N 0 0 192.266 0.808 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(C)(C)CCO 227610198 344536763 /nfs/dbraw/zinc/53/67/63/344536763.db2.gz CDFNTPLENGNGOM-QMMMGPOBSA-N 0 0 198.266 0.671 20 30 ACEDRN N#CCC[NH2+]C[C@H]1CC[C@@H](O)C1 227700300 344545252 /nfs/dbraw/zinc/54/52/52/344545252.db2.gz OAGGGURVNUENIH-DTWKUNHWSA-N 0 0 168.240 0.651 20 30 ACEDRN N#CCC[NH2+]C[C@@H]1CC[C@@H](O)C1 227700295 344545258 /nfs/dbraw/zinc/54/52/58/344545258.db2.gz OAGGGURVNUENIH-RKDXNWHRSA-N 0 0 168.240 0.651 20 30 ACEDRN N#CCC[NH2+]C[C@@H]1CC[C@H](O)C1 227700304 344545474 /nfs/dbraw/zinc/54/54/74/344545474.db2.gz OAGGGURVNUENIH-BDAKNGLRSA-N 0 0 168.240 0.651 20 30 ACEDRN C[C@H](O)CCC[NH2+]CCC#N 227723854 344545516 /nfs/dbraw/zinc/54/55/16/344545516.db2.gz XMIXVNVILGUQCD-QMMMGPOBSA-N 0 0 156.229 0.651 20 30 ACEDRN N#CCC[NH2+]C[C@H]1CC[C@H](O)C1 227700307 344545586 /nfs/dbraw/zinc/54/55/86/344545586.db2.gz OAGGGURVNUENIH-IUCAKERBSA-N 0 0 168.240 0.651 20 30 ACEDRN CCCOCC(=O)N[C@@H](C#N)CC 227741178 344545823 /nfs/dbraw/zinc/54/58/23/344545823.db2.gz UOVNBADWDDHXIN-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCCOCC(=O)N[C@H](C#N)CC 227741188 344546003 /nfs/dbraw/zinc/54/60/03/344546003.db2.gz UOVNBADWDDHXIN-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC#CCN[C@H](C(=O)OC)C1CC1 227771545 344547056 /nfs/dbraw/zinc/54/70/56/344547056.db2.gz ALNZBLVQVLSIML-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@H](C#N)C(=O)NCCOCC1CC1 227770882 344547107 /nfs/dbraw/zinc/54/71/07/344547107.db2.gz AHQHVXFXWQOXTN-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCOCC1CC1 227770875 344547212 /nfs/dbraw/zinc/54/72/12/344547212.db2.gz AHQHVXFXWQOXTN-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@H]1CN(C)CCN1C(=O)[C@H](C)C#N 227770907 344547217 /nfs/dbraw/zinc/54/72/17/344547217.db2.gz QXXYZCUGUHCLLL-BDAKNGLRSA-N 0 0 195.266 0.309 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCC[C@@H](C)O 227807421 344548238 /nfs/dbraw/zinc/54/82/38/344548238.db2.gz VAMXFSNCCQIPSX-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCC[C@H](C)O 227807425 344548332 /nfs/dbraw/zinc/54/83/32/344548332.db2.gz VAMXFSNCCQIPSX-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCC[C@@H](C)O 227807417 344548352 /nfs/dbraw/zinc/54/83/52/344548352.db2.gz VAMXFSNCCQIPSX-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCC[C@H](C)O 227807430 344548521 /nfs/dbraw/zinc/54/85/21/344548521.db2.gz VAMXFSNCCQIPSX-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CC#CC(=O)N1CCC(CO)CC1 227882601 344549830 /nfs/dbraw/zinc/54/98/30/344549830.db2.gz JZEFWRVZJBETNC-UHFFFAOYSA-N 0 0 181.235 0.241 20 30 ACEDRN CC#CC(=O)N(C)CC1(O)CCCC1 227882544 344549898 /nfs/dbraw/zinc/54/98/98/344549898.db2.gz BBTVZIVTMJKSQB-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN CO[C@@H](C)CN1CCO[C@@H](C#N)C1 227982319 344554109 /nfs/dbraw/zinc/55/41/09/344554109.db2.gz DAEURUSBOBIRML-IUCAKERBSA-N 0 0 184.239 0.246 20 30 ACEDRN CO[C@H](C)CN1CCO[C@@H](C#N)C1 227982325 344554240 /nfs/dbraw/zinc/55/42/40/344554240.db2.gz DAEURUSBOBIRML-BDAKNGLRSA-N 0 0 184.239 0.246 20 30 ACEDRN C[C@@H]1SCCS[C@@H]1/C(N)=N/O 228060675 344556425 /nfs/dbraw/zinc/55/64/25/344556425.db2.gz LSTOMXGJHRVHCC-WHFBIAKZSA-N 0 0 192.309 0.970 20 30 ACEDRN C[C@H]1SCCS[C@H]1/C(N)=N/O 228060705 344556565 /nfs/dbraw/zinc/55/65/65/344556565.db2.gz LSTOMXGJHRVHCC-RFZPGFLSSA-N 0 0 192.309 0.970 20 30 ACEDRN C#CC[N@H+]1CC[C@](C)(C(=O)NC)C1 228071760 344556684 /nfs/dbraw/zinc/55/66/84/344556684.db2.gz BHRBWOCGBLLPQN-JTQLQIEISA-N 0 0 180.251 0.078 20 30 ACEDRN C[C@H]1SCCS[C@@H]1/C(N)=N/O 228060685 344556692 /nfs/dbraw/zinc/55/66/92/344556692.db2.gz LSTOMXGJHRVHCC-UHNVWZDZSA-N 0 0 192.309 0.970 20 30 ACEDRN C[C@@H]1SCCS[C@H]1/C(N)=N/O 228060697 344556701 /nfs/dbraw/zinc/55/67/01/344556701.db2.gz LSTOMXGJHRVHCC-CRCLSJGQSA-N 0 0 192.309 0.970 20 30 ACEDRN C#CC[N@H+]1CC[C@@](C)(C(=O)NC)C1 228071750 344556798 /nfs/dbraw/zinc/55/67/98/344556798.db2.gz BHRBWOCGBLLPQN-SNVBAGLBSA-N 0 0 180.251 0.078 20 30 ACEDRN COC[C@@H](C)N1CCO[C@@H](C#N)C1 228225324 344559273 /nfs/dbraw/zinc/55/92/73/344559273.db2.gz FLDITQQQSQPFEL-BDAKNGLRSA-N 0 0 184.239 0.246 20 30 ACEDRN COC[C@H](C)N1CCO[C@@H](C#N)C1 228225332 344559275 /nfs/dbraw/zinc/55/92/75/344559275.db2.gz FLDITQQQSQPFEL-IUCAKERBSA-N 0 0 184.239 0.246 20 30 ACEDRN C#C[C@@H](C)NCc1ccon1 229544586 344602061 /nfs/dbraw/zinc/60/20/61/344602061.db2.gz WZTZMVGVPDPHEE-SSDOTTSWSA-N 0 0 150.181 0.786 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCSC1 228573650 344563749 /nfs/dbraw/zinc/56/37/49/344563749.db2.gz UEEWZLIWJFMLLK-SSDOTTSWSA-N 0 0 184.264 0.769 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCSC1 228573646 344563831 /nfs/dbraw/zinc/56/38/31/344563831.db2.gz UEEWZLIWJFMLLK-ZETCQYMHSA-N 0 0 184.264 0.769 20 30 ACEDRN COCC[C@@H](C)N1CCO[C@@H](C#N)C1 228580329 344564188 /nfs/dbraw/zinc/56/41/88/344564188.db2.gz XGLLAKFHVZINFR-ZJUUUORDSA-N 0 0 198.266 0.636 20 30 ACEDRN COCC[C@H](C)N1CCO[C@@H](C#N)C1 228580337 344564348 /nfs/dbraw/zinc/56/43/48/344564348.db2.gz XGLLAKFHVZINFR-UWVGGRQHSA-N 0 0 198.266 0.636 20 30 ACEDRN CSC1(CNC(=O)CC#N)CC1 228639383 344565510 /nfs/dbraw/zinc/56/55/10/344565510.db2.gz PXXRVAZQKZELDQ-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN C[C@H](O)CCCNC(=O)C(C)(C)C#N 228650539 344565669 /nfs/dbraw/zinc/56/56/69/344565669.db2.gz NTDWUSUDGKPHAZ-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](O)CCCNC(=O)C(C)(C)C#N 228650531 344565699 /nfs/dbraw/zinc/56/56/99/344565699.db2.gz NTDWUSUDGKPHAZ-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCSCCNC(=O)CC#N 228870616 344572294 /nfs/dbraw/zinc/57/22/94/344572294.db2.gz ZVIRHNXMFFYRIS-UHFFFAOYSA-N 0 0 184.264 0.935 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1C[C@@H](O)C1(C)C 228871074 344572319 /nfs/dbraw/zinc/57/23/19/344572319.db2.gz XOQLPMPMIUHJHO-GJMOJQLCSA-N 0 0 196.250 0.422 20 30 ACEDRN COCCCCCNC(=O)CC#N 228871657 344572464 /nfs/dbraw/zinc/57/24/64/344572464.db2.gz PWUZAHNJHWUFBV-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1C[C@@H](O)C1(C)C 228871050 344572493 /nfs/dbraw/zinc/57/24/93/344572493.db2.gz XOQLPMPMIUHJHO-BWZBUEFSSA-N 0 0 196.250 0.422 20 30 ACEDRN N#CCC(=O)NCCOCC1CC1 228906018 344574636 /nfs/dbraw/zinc/57/46/36/344574636.db2.gz ZBWKDEBNLCNNRO-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc[nH]c(=O)c1 228927525 344575436 /nfs/dbraw/zinc/57/54/36/344575436.db2.gz MDUCPBWVSALBAH-ZETCQYMHSA-N 0 0 190.202 0.126 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cn(C)cn1 228927559 344575618 /nfs/dbraw/zinc/57/56/18/344575618.db2.gz MCVAAWWZYXNLCR-ZETCQYMHSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cn(C)cn1 228927549 344575727 /nfs/dbraw/zinc/57/57/27/344575727.db2.gz MCVAAWWZYXNLCR-SSDOTTSWSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc[nH]c(=O)c1 228927511 344575734 /nfs/dbraw/zinc/57/57/34/344575734.db2.gz MDUCPBWVSALBAH-SSDOTTSWSA-N 0 0 190.202 0.126 20 30 ACEDRN Cc1cnc(CNC(=O)CC#N)s1 228996889 344578877 /nfs/dbraw/zinc/57/88/77/344578877.db2.gz UEVVZXICXIDAEZ-UHFFFAOYSA-N 0 0 195.247 0.981 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCC[C@@H](O)C1 228996659 344578972 /nfs/dbraw/zinc/57/89/72/344578972.db2.gz IYBLIVFMBJFCNQ-DTWKUNHWSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCC[C@H](O)C1 228996671 344578984 /nfs/dbraw/zinc/57/89/84/344578984.db2.gz IYBLIVFMBJFCNQ-BDAKNGLRSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCC[C@H](O)C1 228996688 344579046 /nfs/dbraw/zinc/57/90/46/344579046.db2.gz IYBLIVFMBJFCNQ-IUCAKERBSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCC[C@@H](O)C1 228996646 344579081 /nfs/dbraw/zinc/57/90/81/344579081.db2.gz IYBLIVFMBJFCNQ-RKDXNWHRSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCSC1 228997331 344579146 /nfs/dbraw/zinc/57/91/46/344579146.db2.gz LMAFIOYZSAKLMM-ZCFIWIBFSA-N 0 0 170.237 0.522 20 30 ACEDRN C=CCCOCCNC(=O)CC#N 229010926 344579267 /nfs/dbraw/zinc/57/92/67/344579267.db2.gz BOIBGJRADIXGLX-UHFFFAOYSA-N 0 0 182.223 0.609 20 30 ACEDRN CCC[C@H](CCO)CNC(=O)CC#N 229006428 344579328 /nfs/dbraw/zinc/57/93/28/344579328.db2.gz XACMNFBADDXTKC-SECBINFHSA-N 0 0 198.266 0.815 20 30 ACEDRN CC(C)C[C@H](CO)NC(=O)CC#N 229009925 344579333 /nfs/dbraw/zinc/57/93/33/344579333.db2.gz YGFJIWSKODOJSO-MRVPVSSYSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](NC(=O)CC#N)C1CCOCC1 229005844 344579359 /nfs/dbraw/zinc/57/93/59/344579359.db2.gz QNASXEBRYLCRRE-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCC(=O)N[C@H]1CCSC1 228997341 344579362 /nfs/dbraw/zinc/57/93/62/344579362.db2.gz LMAFIOYZSAKLMM-LURJTMIESA-N 0 0 170.237 0.522 20 30 ACEDRN C[C@@H](CO)CCCNC(=O)CC#N 229011865 344579366 /nfs/dbraw/zinc/57/93/66/344579366.db2.gz LFJASQXPRXWIAF-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN CCC(CC)(CO)CNC(=O)CC#N 229009747 344579427 /nfs/dbraw/zinc/57/94/27/344579427.db2.gz BRYKIKVNSKXCLL-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@H](NC(=O)CC#N)C1CCOCC1 229005854 344579524 /nfs/dbraw/zinc/57/95/24/344579524.db2.gz QNASXEBRYLCRRE-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN COCCC1(CNC(=O)CC#N)CC1 229007935 344579539 /nfs/dbraw/zinc/57/95/39/344579539.db2.gz XYXVDQLHEYILLN-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCC(=O)NCCn1cccc1 228997514 344579590 /nfs/dbraw/zinc/57/95/90/344579590.db2.gz XWKBUQDWAXDOHU-UHFFFAOYSA-N 0 0 177.207 0.518 20 30 ACEDRN CC(C)C[C@@H](CO)NC(=O)CC#N 229009915 344579595 /nfs/dbraw/zinc/57/95/95/344579595.db2.gz YGFJIWSKODOJSO-QMMMGPOBSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](CO)CCCNC(=O)CC#N 229011874 344579605 /nfs/dbraw/zinc/57/96/05/344579605.db2.gz LFJASQXPRXWIAF-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CCC[C@@H](CCO)CNC(=O)CC#N 229006416 344579626 /nfs/dbraw/zinc/57/96/26/344579626.db2.gz XACMNFBADDXTKC-VIFPVBQESA-N 0 0 198.266 0.815 20 30 ACEDRN CC1(CNC(=O)CC#N)CCOCC1 229000408 344579647 /nfs/dbraw/zinc/57/96/47/344579647.db2.gz UBGLEGOLSNYLOC-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCC(=O)NCC[C@@H]1CCCCO1 229016939 344579785 /nfs/dbraw/zinc/57/97/85/344579785.db2.gz NIIFQSUEFBWHHT-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)CC#N)CCO1 229013972 344579806 /nfs/dbraw/zinc/57/98/06/344579806.db2.gz BDVWEMQQJQOFFZ-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN CC(C)[C@H](CCO)NCC#N 231040899 344647797 /nfs/dbraw/zinc/64/77/97/344647797.db2.gz NWCRLBDYQHRKIJ-QMMMGPOBSA-N 0 0 156.229 0.507 20 30 ACEDRN N#CCC(=O)NCC[C@H]1CCCCO1 229016951 344579895 /nfs/dbraw/zinc/57/98/95/344579895.db2.gz NIIFQSUEFBWHHT-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN CC(C)(CCCO)CNC(=O)CC#N 229014939 344579899 /nfs/dbraw/zinc/57/98/99/344579899.db2.gz WTZRSPKRGMOUHK-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@@](C)(CCO)NC(=O)CC#N 229016282 344579964 /nfs/dbraw/zinc/57/99/64/344579964.db2.gz MVAXSLYCEVBEFJ-VIFPVBQESA-N 0 0 184.239 0.567 20 30 ACEDRN CC(C)(C)[C@H](CCO)NC(=O)CC#N 229015438 344580015 /nfs/dbraw/zinc/58/00/15/344580015.db2.gz BCYSPSZKOXIVRX-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)CC#N)CCO1 229013961 344580019 /nfs/dbraw/zinc/58/00/19/344580019.db2.gz BDVWEMQQJQOFFZ-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)CC#N)CCO1 229013992 344580051 /nfs/dbraw/zinc/58/00/51/344580051.db2.gz BDVWEMQQJQOFFZ-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN COC1(CNC(=O)CC#N)CCC1 229016745 344580078 /nfs/dbraw/zinc/58/00/78/344580078.db2.gz YWDDPTUUQUEPGS-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN CC[C@](C)(CCO)NC(=O)CC#N 229016290 344580134 /nfs/dbraw/zinc/58/01/34/344580134.db2.gz MVAXSLYCEVBEFJ-SECBINFHSA-N 0 0 184.239 0.567 20 30 ACEDRN CC(C)(C)[C@@H](CCO)NC(=O)CC#N 229015433 344580151 /nfs/dbraw/zinc/58/01/51/344580151.db2.gz BCYSPSZKOXIVRX-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccc(=O)[nH]n1 229064530 344580906 /nfs/dbraw/zinc/58/09/06/344580906.db2.gz BMFSHZYOCHNKDA-LURJTMIESA-N 0 0 193.206 0.074 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccc(=O)[nH]n1 229064515 344581124 /nfs/dbraw/zinc/58/11/24/344581124.db2.gz BMFSHZYOCHNKDA-ZCFIWIBFSA-N 0 0 193.206 0.074 20 30 ACEDRN CC(C)(C#N)C(=O)NCCCCCO 229137251 344583395 /nfs/dbraw/zinc/58/33/95/344583395.db2.gz XVMQTOOOZAGHPX-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@H](C#N)C(=O)NCCCCCO 229137401 344583498 /nfs/dbraw/zinc/58/34/98/344583498.db2.gz VVKALHMXOZQZGV-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCCCCO 229137392 344583752 /nfs/dbraw/zinc/58/37/52/344583752.db2.gz VVKALHMXOZQZGV-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCCCCO 229137336 344583814 /nfs/dbraw/zinc/58/38/14/344583814.db2.gz QHTLSXHCMHWWJH-VIFPVBQESA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCCCCO 229137346 344583837 /nfs/dbraw/zinc/58/38/37/344583837.db2.gz QHTLSXHCMHWWJH-SECBINFHSA-N 0 0 198.266 0.815 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](C)C[C@@H]1C(=O)[O-] 229299584 344589627 /nfs/dbraw/zinc/58/96/27/344589627.db2.gz BBANPFBDJRUSOJ-RKDXNWHRSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CCNc1cc(F)ncn1 229299472 344589668 /nfs/dbraw/zinc/58/96/68/344589668.db2.gz LNPRSKCUIJOIJC-UHFFFAOYSA-N 0 0 151.144 0.661 20 30 ACEDRN C#CC[N@H+]1CC[C@H](C)C[C@@H]1C(=O)[O-] 229299596 344589694 /nfs/dbraw/zinc/58/96/94/344589694.db2.gz BBANPFBDJRUSOJ-DTWKUNHWSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCC[C@H](O)C1 229326107 344591808 /nfs/dbraw/zinc/59/18/08/344591808.db2.gz KXJGJLYMHDTKNV-BDAKNGLRSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)NC[C@H]1CCC[C@H](O)C1 229326119 344591819 /nfs/dbraw/zinc/59/18/19/344591819.db2.gz KXJGJLYMHDTKNV-IUCAKERBSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCC[C@@H](O)C1 229326088 344591821 /nfs/dbraw/zinc/59/18/21/344591821.db2.gz KXJGJLYMHDTKNV-RKDXNWHRSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)NC[C@H]1CCC[C@@H](O)C1 229326097 344591871 /nfs/dbraw/zinc/59/18/71/344591871.db2.gz KXJGJLYMHDTKNV-DTWKUNHWSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)Nc1ccc(F)nc1 229337880 344591895 /nfs/dbraw/zinc/59/18/95/344591895.db2.gz VXUBHIIEJJFOKJ-UHFFFAOYSA-N 0 0 164.139 0.792 20 30 ACEDRN CCN(C)C(=O)CN[C@H](C)CC#N 229414206 344594289 /nfs/dbraw/zinc/59/42/89/344594289.db2.gz SLENZFNRFBHRJV-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCN(C)C(=O)CN[C@@H](C)CC#N 229414197 344594350 /nfs/dbraw/zinc/59/43/50/344594350.db2.gz SLENZFNRFBHRJV-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@]1(C)CCOC1 229465260 344596778 /nfs/dbraw/zinc/59/67/78/344596778.db2.gz XGDMDKHVMDYHPW-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@]1(C)CCOC1 229465268 344596820 /nfs/dbraw/zinc/59/68/20/344596820.db2.gz XGDMDKHVMDYHPW-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@]1(C)CCOC1 229465243 344596904 /nfs/dbraw/zinc/59/69/04/344596904.db2.gz XGDMDKHVMDYHPW-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)N[C@H](C)CC#N)CO1 229499337 344598224 /nfs/dbraw/zinc/59/82/24/344598224.db2.gz GEBOUBJHEVWTLZ-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CO[C@@H](C)C1 229499491 344598327 /nfs/dbraw/zinc/59/83/27/344598327.db2.gz XSVSDAGOOYVEMD-VGMNWLOBSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@H]1C[C@H](C(=O)N[C@H](C)CC#N)CO1 229499326 344598336 /nfs/dbraw/zinc/59/83/36/344598336.db2.gz GEBOUBJHEVWTLZ-VGMNWLOBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CO[C@@H](C)C1 229499506 344598396 /nfs/dbraw/zinc/59/83/96/344598396.db2.gz XSVSDAGOOYVEMD-HRDYMLBCSA-N 0 0 196.250 0.687 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cncs1 229523772 344600508 /nfs/dbraw/zinc/60/05/08/344600508.db2.gz YTVPPVAMSPGEEI-ZCFIWIBFSA-N 0 0 180.232 0.895 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cncs1 229523782 344600739 /nfs/dbraw/zinc/60/07/39/344600739.db2.gz YTVPPVAMSPGEEI-LURJTMIESA-N 0 0 180.232 0.895 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccn(C)n1 229523701 344600741 /nfs/dbraw/zinc/60/07/41/344600741.db2.gz PRGAGFKRIRACGC-SSDOTTSWSA-N 0 0 177.207 0.172 20 30 ACEDRN C#C[C@H](C)NCc1ccon1 229544594 344602200 /nfs/dbraw/zinc/60/22/00/344602200.db2.gz WZTZMVGVPDPHEE-ZETCQYMHSA-N 0 0 150.181 0.786 20 30 ACEDRN O=CC=C(O)[C@@H]1CCOC1 229651761 344608591 /nfs/dbraw/zinc/60/85/91/344608591.db2.gz JUHAVEUQCLYTQT-ZCFIWIBFSA-N 0 0 142.154 0.181 20 30 ACEDRN C[C@@H](O)CCN1CCC[C@@H](C#N)C1 229645132 344608602 /nfs/dbraw/zinc/60/86/02/344608602.db2.gz GKRHIZFUZIFLGV-ZJUUUORDSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@H](O)CCN1CCC[C@@H](C#N)C1 229645139 344608751 /nfs/dbraw/zinc/60/87/51/344608751.db2.gz GKRHIZFUZIFLGV-UWVGGRQHSA-N 0 0 182.267 0.993 20 30 ACEDRN O=CC=C(O)[C@H]1CCOC1 229651767 344608773 /nfs/dbraw/zinc/60/87/73/344608773.db2.gz JUHAVEUQCLYTQT-LURJTMIESA-N 0 0 142.154 0.181 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)NC 229897496 344619137 /nfs/dbraw/zinc/61/91/37/344619137.db2.gz IHPJBEXZAFAKPJ-ZETCQYMHSA-N 0 0 154.213 0.717 20 30 ACEDRN C#CCNC(=O)c1cccnc1F 229916649 344620045 /nfs/dbraw/zinc/62/00/45/344620045.db2.gz LQWNPNXDPOUBSB-UHFFFAOYSA-N 0 0 178.166 0.584 20 30 ACEDRN C=CCCOCCNC(=O)[C@@H](C)C#N 229929580 344620724 /nfs/dbraw/zinc/62/07/24/344620724.db2.gz ZGSFJMRYEZZPIR-VIFPVBQESA-N 0 0 196.250 0.855 20 30 ACEDRN C=CCCOCCNC(=O)[C@H](C)C#N 229929586 344620754 /nfs/dbraw/zinc/62/07/54/344620754.db2.gz ZGSFJMRYEZZPIR-SECBINFHSA-N 0 0 196.250 0.855 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cncn1C 229943882 344620977 /nfs/dbraw/zinc/62/09/77/344620977.db2.gz ZCPKWUOFDBILEJ-MRVPVSSYSA-N 0 0 191.234 0.562 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C#CC 229944339 344621268 /nfs/dbraw/zinc/62/12/68/344621268.db2.gz JCIOUEIDTRBBEL-QMMMGPOBSA-N 0 0 149.193 0.538 20 30 ACEDRN C#C[C@H](CC)NC(=O)C#CC 229944342 344621333 /nfs/dbraw/zinc/62/13/33/344621333.db2.gz JCIOUEIDTRBBEL-MRVPVSSYSA-N 0 0 149.193 0.538 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cncn1C 229943876 344621335 /nfs/dbraw/zinc/62/13/35/344621335.db2.gz ZCPKWUOFDBILEJ-QMMMGPOBSA-N 0 0 191.234 0.562 20 30 ACEDRN C[C@@H]1CN(CCCC#N)C[C@@H](CO)O1 229963037 344622013 /nfs/dbraw/zinc/62/20/13/344622013.db2.gz LQJFSFLNDGAJGH-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H]1CN(CCCC#N)C[C@@H](CO)O1 229963043 344622098 /nfs/dbraw/zinc/62/20/98/344622098.db2.gz LQJFSFLNDGAJGH-UWVGGRQHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cccnc1F 229979766 344622123 /nfs/dbraw/zinc/62/21/23/344622123.db2.gz BFBAJOIWWBVCDI-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN CC[C@H](O)CNc1nccnc1C#N 229995399 344622493 /nfs/dbraw/zinc/62/24/93/344622493.db2.gz UOGYWNNYUFIOMZ-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@@H](O)CNc1nccnc1C#N 229995395 344622550 /nfs/dbraw/zinc/62/25/50/344622550.db2.gz UOGYWNNYUFIOMZ-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN C=CCCC(=O)NC[C@H](O)CC 230015902 344623913 /nfs/dbraw/zinc/62/39/13/344623913.db2.gz VVVDWTRHFUHQCJ-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN Cn1ccc(C(=O)NCCCC#N)n1 230074980 344625901 /nfs/dbraw/zinc/62/59/01/344625901.db2.gz OARZLSTVCNUPTJ-UHFFFAOYSA-N 0 0 192.222 0.454 20 30 ACEDRN CCCOCC(=O)NCCCC#N 230074670 344625950 /nfs/dbraw/zinc/62/59/50/344625950.db2.gz UINKPJVHRLESMT-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN C=C(Cl)CNC(=O)C(C)(C)O 230107042 344626678 /nfs/dbraw/zinc/62/66/78/344626678.db2.gz OIRWMANGWJIUMB-UHFFFAOYSA-N 0 0 177.631 0.626 20 30 ACEDRN CCN(CC#N)C(=O)c1cn(C)cn1 230161856 344627416 /nfs/dbraw/zinc/62/74/16/344627416.db2.gz LPYDPYDCYRZBNY-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN CC[C@H](CC#N)N[C@@H]1CCN(C)C1=O 230264434 344629762 /nfs/dbraw/zinc/62/97/62/344629762.db2.gz KDLADRKLENFZCN-RKDXNWHRSA-N 0 0 195.266 0.499 20 30 ACEDRN CC[C@H](CC#N)N[C@H]1CCN(C)C1=O 230264442 344629847 /nfs/dbraw/zinc/62/98/47/344629847.db2.gz KDLADRKLENFZCN-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN CC[C@@H](CC#N)N[C@H]1CCN(C)C1=O 230264439 344629869 /nfs/dbraw/zinc/62/98/69/344629869.db2.gz KDLADRKLENFZCN-IUCAKERBSA-N 0 0 195.266 0.499 20 30 ACEDRN CC[C@@H](CC#N)N[C@@H]1CCN(C)C1=O 230264428 344630139 /nfs/dbraw/zinc/63/01/39/344630139.db2.gz KDLADRKLENFZCN-DTWKUNHWSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@H](CO)CCCNC(=O)[C@@H](C)C#N 230271176 344630263 /nfs/dbraw/zinc/63/02/63/344630263.db2.gz CBXCMRGOWYXRET-IUCAKERBSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC[C@@H](C)CO 230271172 344630355 /nfs/dbraw/zinc/63/03/55/344630355.db2.gz CBXCMRGOWYXRET-BDAKNGLRSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@H](CO)CCCNC(=O)[C@H](C)C#N 230271181 344630432 /nfs/dbraw/zinc/63/04/32/344630432.db2.gz CBXCMRGOWYXRET-DTWKUNHWSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1cn(C)nn1 230351018 344631389 /nfs/dbraw/zinc/63/13/89/344631389.db2.gz IKWOCPDPBJCZHK-QMMMGPOBSA-N 0 0 193.254 0.407 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1cn(C)nn1 230351376 344631401 /nfs/dbraw/zinc/63/14/01/344631401.db2.gz BQYFSXWGHRUIRT-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1cn(C)nn1 230351021 344631438 /nfs/dbraw/zinc/63/14/38/344631438.db2.gz IKWOCPDPBJCZHK-MRVPVSSYSA-N 0 0 193.254 0.407 20 30 ACEDRN CCN(CC#N)Cc1cn(C)nn1 230351013 344631516 /nfs/dbraw/zinc/63/15/16/344631516.db2.gz OJSVVCJYFUTDLK-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN CCN(CCC#N)Cc1cn(C)nn1 230351335 344631605 /nfs/dbraw/zinc/63/16/05/344631605.db2.gz XBKDBGILNQZEAJ-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN C#CC(=O)N1CCC[C@](C)(O)CC1 230367576 344632019 /nfs/dbraw/zinc/63/20/19/344632019.db2.gz QNRXZQQYLDDUKS-JTQLQIEISA-N 0 0 181.235 0.383 20 30 ACEDRN Cc1ncccc1CNC(=O)CC#N 230522756 344636973 /nfs/dbraw/zinc/63/69/73/344636973.db2.gz TWMXYXSSFTXVRI-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN CC(C)(C#N)C(=O)NCc1ccno1 230723912 344641071 /nfs/dbraw/zinc/64/10/71/344641071.db2.gz WHMAOJITRVXBNF-UHFFFAOYSA-N 0 0 193.206 0.841 20 30 ACEDRN CN(CC#N)CCc1ccnn1C 230760932 344643257 /nfs/dbraw/zinc/64/32/57/344643257.db2.gz OLJAEBNMXRFVHS-UHFFFAOYSA-N 0 0 178.239 0.418 20 30 ACEDRN CN(CCC#N)CCc1ccnn1C 230760851 344643312 /nfs/dbraw/zinc/64/33/12/344643312.db2.gz KTGCQHHRBYXTAD-UHFFFAOYSA-N 0 0 192.266 0.808 20 30 ACEDRN CCN(CC#N)CCc1ccnn1C 230760939 344643332 /nfs/dbraw/zinc/64/33/32/344643332.db2.gz NWPCIXMYWVWJAX-UHFFFAOYSA-N 0 0 192.266 0.808 20 30 ACEDRN CC(C)(C#N)NC(=O)c1cncnc1 230879676 344644113 /nfs/dbraw/zinc/64/41/13/344644113.db2.gz QQLGKUVPXHCWKI-UHFFFAOYSA-N 0 0 190.206 0.509 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cncnc1 230879751 344644197 /nfs/dbraw/zinc/64/41/97/344644197.db2.gz MEWWNXMUPMIMKQ-LURJTMIESA-N 0 0 176.179 0.118 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cncnc1 230879866 344644225 /nfs/dbraw/zinc/64/42/25/344644225.db2.gz RSJOJLDNZNCCBW-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cncnc1 230879816 344644256 /nfs/dbraw/zinc/64/42/56/344644256.db2.gz AGAPZVJOCZKSMA-MRVPVSSYSA-N 0 0 190.206 0.509 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cncnc1 230879812 344644332 /nfs/dbraw/zinc/64/43/32/344644332.db2.gz AGAPZVJOCZKSMA-QMMMGPOBSA-N 0 0 190.206 0.509 20 30 ACEDRN N#CCCCNC(=O)c1cncnc1 230882980 344644445 /nfs/dbraw/zinc/64/44/45/344644445.db2.gz PIMFIIIBAQXQGA-UHFFFAOYSA-N 0 0 190.206 0.510 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cncnc1 230879859 344644481 /nfs/dbraw/zinc/64/44/81/344644481.db2.gz RSJOJLDNZNCCBW-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cncnc1 230894589 344644650 /nfs/dbraw/zinc/64/46/50/344644650.db2.gz MNODIHDECVHPGM-UHFFFAOYSA-N 0 0 189.218 0.618 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cncnc1 230894243 344644881 /nfs/dbraw/zinc/64/48/81/344644881.db2.gz LTRBTHANBFMYFL-ZETCQYMHSA-N 0 0 190.206 0.366 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cncnc1 230894246 344644906 /nfs/dbraw/zinc/64/49/06/344644906.db2.gz LTRBTHANBFMYFL-SSDOTTSWSA-N 0 0 190.206 0.366 20 30 ACEDRN COC(C)(C)CC(=O)N[C@@H](C)C#N 230934175 344645563 /nfs/dbraw/zinc/64/55/63/344645563.db2.gz AOJGYZVAXUGWNL-ZETCQYMHSA-N 0 0 184.239 0.830 20 30 ACEDRN COC(C)(C)CC(=O)NCC#N 230934123 344645800 /nfs/dbraw/zinc/64/58/00/344645800.db2.gz ZWKFCTBEGGZXOT-UHFFFAOYSA-N 0 0 170.212 0.441 20 30 ACEDRN COc1cccc(/C(N)=N/O)c1N 231104477 344648294 /nfs/dbraw/zinc/64/82/94/344648294.db2.gz FGRDSJIRLUHOBV-UHFFFAOYSA-N 0 0 181.195 0.372 20 30 ACEDRN N#CCC(=O)NCCCOCC1CC1 231141446 344648574 /nfs/dbraw/zinc/64/85/74/344648574.db2.gz QEWKPXJHDIXHSA-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN COC[C@H]1CCCN(C(=O)CC#N)C1 231142134 344648615 /nfs/dbraw/zinc/64/86/15/344648615.db2.gz YMFVXFJKBPITQH-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN COC[C@@H]1CCCN(C(=O)CC#N)C1 231142108 344648635 /nfs/dbraw/zinc/64/86/35/344648635.db2.gz YMFVXFJKBPITQH-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CC(C)[C@@H](CCO)NC(=O)CC#N 231142392 344648787 /nfs/dbraw/zinc/64/87/87/344648787.db2.gz PRDDNGZYGLBRBM-MRVPVSSYSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCNC(=O)CC1CCC1 231282710 344649936 /nfs/dbraw/zinc/64/99/36/344649936.db2.gz VZMBTQKUSFJJBO-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN N#CCCCN(CCO)CC(F)F 231318053 344650516 /nfs/dbraw/zinc/65/05/16/344650516.db2.gz NMOZUFBJFRLPGW-UHFFFAOYSA-N 0 0 192.209 0.850 20 30 ACEDRN N#CCN(CCO)CC(F)F 231317901 344650555 /nfs/dbraw/zinc/65/05/55/344650555.db2.gz QCDGFRYPZGZNPS-UHFFFAOYSA-N 0 0 164.155 0.069 20 30 ACEDRN C=CCN1C(=O)CN(C)C1=O 231386540 344652658 /nfs/dbraw/zinc/65/26/58/344652658.db2.gz NNHJLFXVSHNEJR-UHFFFAOYSA-N 0 0 154.169 0.066 20 30 ACEDRN C#CCCCNC(=O)NC 231409549 344653229 /nfs/dbraw/zinc/65/32/29/344653229.db2.gz LPTOPPYFPROJCY-UHFFFAOYSA-N 0 0 140.186 0.329 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CCSC1 231678384 344657072 /nfs/dbraw/zinc/65/70/72/344657072.db2.gz BKXYGOZILMVSHD-RNFRBKRXSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CCSC1 231678389 344657121 /nfs/dbraw/zinc/65/71/21/344657121.db2.gz BKXYGOZILMVSHD-RQJHMYQMSA-N 0 0 184.264 0.768 20 30 ACEDRN Cc1nc(CN[C@@H](C)CC#N)no1 231693333 344657347 /nfs/dbraw/zinc/65/73/47/344657347.db2.gz OTSXGJJFXZPEQW-LURJTMIESA-N 0 0 180.211 0.770 20 30 ACEDRN Cc1nc(CN[C@H](C)CC#N)no1 231693336 344657487 /nfs/dbraw/zinc/65/74/87/344657487.db2.gz OTSXGJJFXZPEQW-ZCFIWIBFSA-N 0 0 180.211 0.770 20 30 ACEDRN N#Cc1cccn(CC(F)F)c1=O 231745510 344658565 /nfs/dbraw/zinc/65/85/65/344658565.db2.gz HYVCYYZMIKNIRL-UHFFFAOYSA-N 0 0 184.145 0.985 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1cncnc1 231774066 344660611 /nfs/dbraw/zinc/66/06/11/344660611.db2.gz POWDCKZIWIPHHZ-UHFFFAOYSA-N 0 0 190.206 0.965 20 30 ACEDRN CCOCn1cccc(C#N)c1=O 231784674 344660754 /nfs/dbraw/zinc/66/07/54/344660754.db2.gz OISDILFKSBAAED-UHFFFAOYSA-N 0 0 178.191 0.714 20 30 ACEDRN N#CCC(=O)NCCOCC(F)F 231805313 344661461 /nfs/dbraw/zinc/66/14/61/344661461.db2.gz MVAVHNSCGKONIJ-UHFFFAOYSA-N 0 0 192.165 0.298 20 30 ACEDRN CCN(CC(N)=O)CC1(CC#N)CC1 231820141 344661991 /nfs/dbraw/zinc/66/19/91/344661991.db2.gz OKUHKDJYOGGTSM-UHFFFAOYSA-N 0 0 195.266 0.487 20 30 ACEDRN CCN(CCC(C)(C)C#N)CC(N)=O 231820217 344662192 /nfs/dbraw/zinc/66/21/92/344662192.db2.gz ZZOIOHSPBXKLQG-UHFFFAOYSA-N 0 0 197.282 0.733 20 30 ACEDRN CCN(C)C(=O)[C@H](C)NCCC#N 231849457 344662587 /nfs/dbraw/zinc/66/25/87/344662587.db2.gz KBRBWAHEMUJILX-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CCN(C)C(=O)[C@@H](C)NCCC#N 231849456 344662722 /nfs/dbraw/zinc/66/27/22/344662722.db2.gz KBRBWAHEMUJILX-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCc1ccno1 231895128 344663638 /nfs/dbraw/zinc/66/36/38/344663638.db2.gz KVAIBPDRBPPPBJ-ZETCQYMHSA-N 0 0 193.206 0.841 20 30 ACEDRN CC[C@H](C#N)C(=O)NCc1ccno1 231895131 344663719 /nfs/dbraw/zinc/66/37/19/344663719.db2.gz KVAIBPDRBPPPBJ-SSDOTTSWSA-N 0 0 193.206 0.841 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)c1ccn(C)n1 231899000 344664087 /nfs/dbraw/zinc/66/40/87/344664087.db2.gz NMAWHFWPBHNDRR-ZETCQYMHSA-N 0 0 192.222 0.404 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)c1ccn(C)n1 231899003 344664093 /nfs/dbraw/zinc/66/40/93/344664093.db2.gz NMAWHFWPBHNDRR-SSDOTTSWSA-N 0 0 192.222 0.404 20 30 ACEDRN C[C@@H]1CC[C@@H](Cn2cnc(C#N)n2)O1 232044790 344670569 /nfs/dbraw/zinc/67/05/69/344670569.db2.gz UENVGSRWWYKQHF-SFYZADRCSA-N 0 0 192.222 0.717 20 30 ACEDRN C[C@@H]1CC[C@H](Cn2cnc(C#N)n2)O1 232044793 344670593 /nfs/dbraw/zinc/67/05/93/344670593.db2.gz UENVGSRWWYKQHF-HTQZYQBOSA-N 0 0 192.222 0.717 20 30 ACEDRN C[C@H]1CC[C@H](Cn2cnc(C#N)n2)O1 232044795 344670671 /nfs/dbraw/zinc/67/06/71/344670671.db2.gz UENVGSRWWYKQHF-JGVFFNPUSA-N 0 0 192.222 0.717 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1cncnc1 232089572 344672141 /nfs/dbraw/zinc/67/21/41/344672141.db2.gz AKJLPEOHJLSAOL-SSDOTTSWSA-N 0 0 190.206 0.965 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1cncnc1 232089570 344672184 /nfs/dbraw/zinc/67/21/84/344672184.db2.gz AKJLPEOHJLSAOL-ZETCQYMHSA-N 0 0 190.206 0.965 20 30 ACEDRN N#CCNC(=O)c1cncc(Cl)n1 232245593 344673386 /nfs/dbraw/zinc/67/33/86/344673386.db2.gz TYVLQPUBCWUHML-UHFFFAOYSA-N 0 0 196.597 0.383 20 30 ACEDRN C#CCNC(=O)c1cncc(Cl)n1 232245142 344673474 /nfs/dbraw/zinc/67/34/74/344673474.db2.gz XCMSGLVGFXWKTB-UHFFFAOYSA-N 0 0 195.609 0.493 20 30 ACEDRN N#CCNC(=O)CCOCC(F)F 232333012 344675507 /nfs/dbraw/zinc/67/55/07/344675507.db2.gz DBWVWJDCHZMPBF-UHFFFAOYSA-N 0 0 192.165 0.298 20 30 ACEDRN CC(C)(C#N)CN1C(=O)CNC1=O 232515650 344680548 /nfs/dbraw/zinc/68/05/48/344680548.db2.gz KMEVOXOQRMYZKO-UHFFFAOYSA-N 0 0 181.195 0.088 20 30 ACEDRN CC(C)(C#N)NC(=O)C(F)F 232530396 344680761 /nfs/dbraw/zinc/68/07/61/344680761.db2.gz WEILYFOEHDWIAB-UHFFFAOYSA-N 0 0 162.139 0.670 20 30 ACEDRN C#CC(C)(C)NC(=O)C(F)F 232530390 344680774 /nfs/dbraw/zinc/68/07/74/344680774.db2.gz ZWXXGCJPNOOQPK-UHFFFAOYSA-N 0 0 161.151 0.780 20 30 ACEDRN C=CCCNC(=O)C(C)(C)O 232563249 344682996 /nfs/dbraw/zinc/68/29/96/344682996.db2.gz NLAIPBCZWTXFPO-UHFFFAOYSA-N 0 0 157.213 0.450 20 30 ACEDRN CC#CC(=O)N(C)Cc1ncc[nH]1 232581583 344684416 /nfs/dbraw/zinc/68/44/16/344684416.db2.gz QAHDCFZZLFKQKG-UHFFFAOYSA-N 0 0 177.207 0.391 20 30 ACEDRN CC#CC(=O)N(C)Cc1cn[nH]c1 232581400 344684426 /nfs/dbraw/zinc/68/44/26/344684426.db2.gz RPWIYVURIBSBTB-UHFFFAOYSA-N 0 0 177.207 0.391 20 30 ACEDRN CC#CC(=O)N1CCC[C@H](CCO)C1 232591504 344684792 /nfs/dbraw/zinc/68/47/92/344684792.db2.gz QJDIRTUYNKBPAR-SNVBAGLBSA-N 0 0 195.262 0.631 20 30 ACEDRN CC#CC(=O)N1CCCCC[C@H]1CO 232587742 344684801 /nfs/dbraw/zinc/68/48/01/344684801.db2.gz XNMIFLWRBVZUPX-JTQLQIEISA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CC(=O)N1CCCCO1 232587805 344684825 /nfs/dbraw/zinc/68/48/25/344684825.db2.gz XTFXMGKXLAUKHZ-UHFFFAOYSA-N 0 0 153.181 0.564 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H](CCO)C1 232589657 344684832 /nfs/dbraw/zinc/68/48/32/344684832.db2.gz QJDIRTUYNKBPAR-JTQLQIEISA-N 0 0 195.262 0.631 20 30 ACEDRN CC#CC(=O)N1CCCCC[C@@H]1CO 232587669 344684855 /nfs/dbraw/zinc/68/48/55/344684855.db2.gz XNMIFLWRBVZUPX-SNVBAGLBSA-N 0 0 195.262 0.773 20 30 ACEDRN C=C(C)CNC(=O)C(C)(C)O 232589310 344684881 /nfs/dbraw/zinc/68/48/81/344684881.db2.gz XUVNOHBPKINODX-UHFFFAOYSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(Cl)CNC(=O)C#CC 232610491 344685497 /nfs/dbraw/zinc/68/54/97/344685497.db2.gz RIWBEXQHBFIZIT-UHFFFAOYSA-N 0 0 157.600 0.878 20 30 ACEDRN CC#CC(=O)NOCC(F)(F)F 232622977 344685842 /nfs/dbraw/zinc/68/58/42/344685842.db2.gz QQRYXLBSNPFKGA-UHFFFAOYSA-N 0 0 181.113 0.620 20 30 ACEDRN CC#CC(=O)NCc1ncc[nH]1 232622412 344685901 /nfs/dbraw/zinc/68/59/01/344685901.db2.gz ONBZLGRXUPLOBJ-UHFFFAOYSA-N 0 0 163.180 0.049 20 30 ACEDRN CC#CC(=O)NCc1cc[nH]n1 232620942 344686011 /nfs/dbraw/zinc/68/60/11/344686011.db2.gz KIEJRAZIMBBRNG-UHFFFAOYSA-N 0 0 163.180 0.049 20 30 ACEDRN CC#CC(=O)Nc1n[nH]c(C)c1C 232636581 344686497 /nfs/dbraw/zinc/68/64/97/344686497.db2.gz DBVCBIHIESVARO-UHFFFAOYSA-N 0 0 177.207 0.988 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@H](O)C1(C)C 232635430 344686507 /nfs/dbraw/zinc/68/65/07/344686507.db2.gz QHTISJLJLLUDAU-YUMQZZPRSA-N 0 0 181.235 0.285 20 30 ACEDRN CC#CC(=O)Nc1c(C)n[nH]c1C 232637185 344686533 /nfs/dbraw/zinc/68/65/33/344686533.db2.gz YODZHPNKQSUSND-UHFFFAOYSA-N 0 0 177.207 0.988 20 30 ACEDRN CC#CC(=O)N[C@H]1C[C@@H](O)C1(C)C 232635312 344686592 /nfs/dbraw/zinc/68/65/92/344686592.db2.gz QHTISJLJLLUDAU-JGVFFNPUSA-N 0 0 181.235 0.285 20 30 ACEDRN CC#CC(=O)N[C@H](CO)C(C)C 232633226 344686625 /nfs/dbraw/zinc/68/66/25/344686625.db2.gz RMDMBWLLXRNZHD-MRVPVSSYSA-N 0 0 169.224 0.143 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1ncc[nH]1 232632072 344686736 /nfs/dbraw/zinc/68/67/36/344686736.db2.gz BHQDQMZYWQSKOX-SSDOTTSWSA-N 0 0 177.207 0.610 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1nc[nH]n1 232632141 344686747 /nfs/dbraw/zinc/68/67/47/344686747.db2.gz YYPPPWNXTDOECA-ZCFIWIBFSA-N 0 0 178.195 0.005 20 30 ACEDRN CC#CC(=O)N[C@H]1CCCC[C@@H]1O 232634177 344686754 /nfs/dbraw/zinc/68/67/54/344686754.db2.gz IESYZFSWJMTYOV-IUCAKERBSA-N 0 0 181.235 0.429 20 30 ACEDRN CC#CC(=O)Nc1nnc(C)[nH]1 232649331 344687000 /nfs/dbraw/zinc/68/70/00/344687000.db2.gz RMRMTGYBJKGEPM-UHFFFAOYSA-N 0 0 164.168 0.075 20 30 ACEDRN CCC(C#N)(CC)C(=O)NC[C@H](C)O 232884319 344696518 /nfs/dbraw/zinc/69/65/18/344696518.db2.gz QTMSSRNHZJANPZ-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC(C#N)(CC)C(=O)NC[C@@H](C)O 232883533 344696743 /nfs/dbraw/zinc/69/67/43/344696743.db2.gz QTMSSRNHZJANPZ-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN C#CC(=O)N[C@@H](C#C)CCC 233294564 344700134 /nfs/dbraw/zinc/70/01/34/344700134.db2.gz LIFLFVHNIDPXIP-QMMMGPOBSA-N 0 0 149.193 0.538 20 30 ACEDRN C#CC(=O)N[C@H](C#C)CCC 233356897 344701063 /nfs/dbraw/zinc/70/10/63/344701063.db2.gz LIFLFVHNIDPXIP-MRVPVSSYSA-N 0 0 149.193 0.538 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCC 233484044 344702011 /nfs/dbraw/zinc/70/20/11/344702011.db2.gz UWVJBEHHOIMVBS-ZETCQYMHSA-N 0 0 154.213 0.717 20 30 ACEDRN CCN(CC#N)C(=O)c1cncn1C 233462540 344702087 /nfs/dbraw/zinc/70/20/87/344702087.db2.gz UGSDYVFPZFPGGL-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCC 233482638 344702095 /nfs/dbraw/zinc/70/20/95/344702095.db2.gz UWVJBEHHOIMVBS-SSDOTTSWSA-N 0 0 154.213 0.717 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC(C)(C)CO 233830715 344704781 /nfs/dbraw/zinc/70/47/81/344704781.db2.gz IWZWJGQLBIKJJS-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@H](OC)C1 233830350 344704918 /nfs/dbraw/zinc/70/49/18/344704918.db2.gz JRRLTDRSOSCJNV-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCCCO 233831395 344704937 /nfs/dbraw/zinc/70/49/37/344704937.db2.gz VJQPBENFZWZVFI-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@](C)(O)C1 233830375 344704963 /nfs/dbraw/zinc/70/49/63/344704963.db2.gz PBYOQQURUCGMRF-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](C)O 233831943 344704993 /nfs/dbraw/zinc/70/49/93/344704993.db2.gz LVYDJTFIXPMLDO-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](C)O 233832230 344705000 /nfs/dbraw/zinc/70/50/00/344705000.db2.gz LVYDJTFIXPMLDO-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](CO)NC(=O)[C@](C)(C#N)CC 233872674 344705192 /nfs/dbraw/zinc/70/51/92/344705192.db2.gz CBLDOXNTHZJPFG-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CO)NC(=O)[C@@H](C#N)CC 233872905 344705211 /nfs/dbraw/zinc/70/52/11/344705211.db2.gz UNPYDDAEOCZSJX-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](CO)NC(=O)[C@H](C#N)CC 233872160 344705301 /nfs/dbraw/zinc/70/53/01/344705301.db2.gz UNPYDDAEOCZSJX-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](CO)NC(=O)[C@@](C)(C#N)CC 233873426 344705322 /nfs/dbraw/zinc/70/53/22/344705322.db2.gz CBLDOXNTHZJPFG-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1csnn1 233887051 344705682 /nfs/dbraw/zinc/70/56/82/344705682.db2.gz WAWUOBBGSKAUGV-LURJTMIESA-N 0 0 195.247 0.680 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H]1CCOC1 233890947 344705786 /nfs/dbraw/zinc/70/57/86/344705786.db2.gz VXRFTIDHDCRZJC-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NC1CC1 233891712 344705833 /nfs/dbraw/zinc/70/58/33/344705833.db2.gz VVQILCRZWYVOEH-ZETCQYMHSA-N 0 0 166.224 0.860 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(C)C 233888170 344705858 /nfs/dbraw/zinc/70/58/58/344705858.db2.gz ZZBHDZKJRBPSKR-ZETCQYMHSA-N 0 0 154.213 0.669 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H]1CCCOC1 233890620 344705886 /nfs/dbraw/zinc/70/58/86/344705886.db2.gz BPSBMRQBPVEBJM-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N1CCOCC1 233890143 344705902 /nfs/dbraw/zinc/70/59/02/344705902.db2.gz NRTLPEXTFKGNFI-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@@H](CC)NC(=O)C1CC1 233903457 344706184 /nfs/dbraw/zinc/70/61/84/344706184.db2.gz NUXPBRUZVZFUMW-QMMMGPOBSA-N 0 0 151.209 0.924 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cncn1C 233907495 344706198 /nfs/dbraw/zinc/70/61/98/344706198.db2.gz BNLBEGZKBHAUEP-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@H](C#N)NC(=O)C(F)F 233902294 344706203 /nfs/dbraw/zinc/70/62/03/344706203.db2.gz PSLUVLOMDTUHMY-SCSAIBSYSA-N 0 0 162.139 0.670 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H]1CCCOC1 233900396 344706211 /nfs/dbraw/zinc/70/62/11/344706211.db2.gz BPSBMRQBPVEBJM-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC#N 233904261 344706313 /nfs/dbraw/zinc/70/63/13/344706313.db2.gz RKERZAJSPIFMPN-ZETCQYMHSA-N 0 0 150.181 0.428 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H]1CCOC1 233900736 344706330 /nfs/dbraw/zinc/70/63/30/344706330.db2.gz VXRFTIDHDCRZJC-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC[C@@H](C)O 233956607 344708549 /nfs/dbraw/zinc/70/85/49/344708549.db2.gz JYAQLJMYEVFYRO-APPZFPTMSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC[C@H](C)O 233956790 344708568 /nfs/dbraw/zinc/70/85/68/344708568.db2.gz JYAQLJMYEVFYRO-CBAPKCEASA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(OC)C(=O)N(C)CC#N 233966544 344709010 /nfs/dbraw/zinc/70/90/10/344709010.db2.gz LOIJVJWEZGWWPV-SECBINFHSA-N 0 0 184.239 0.783 20 30 ACEDRN CC[C@@](C)(OC)C(=O)NCC#N 233982797 344709413 /nfs/dbraw/zinc/70/94/13/344709413.db2.gz ZLIQXXYYBZUADQ-MRVPVSSYSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@@](C)(OC)C(=O)NO 233989442 344709439 /nfs/dbraw/zinc/70/94/39/344709439.db2.gz ZAIMEIGFPIQYBE-ZCFIWIBFSA-N 0 0 147.174 0.307 20 30 ACEDRN CC[C@@](C)(OC)C(=O)N[C@@H](C)C#N 233989942 344709494 /nfs/dbraw/zinc/70/94/94/344709494.db2.gz CXOPMWGJSJVLLM-IONNQARKSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](C)O 233998577 344709775 /nfs/dbraw/zinc/70/97/75/344709775.db2.gz LVYDJTFIXPMLDO-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@@](C)(O)C1 233996795 344709841 /nfs/dbraw/zinc/70/98/41/344709841.db2.gz PBYOQQURUCGMRF-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@](C)(O)C1 233996882 344709857 /nfs/dbraw/zinc/70/98/57/344709857.db2.gz PBYOQQURUCGMRF-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCCCO 233998004 344709969 /nfs/dbraw/zinc/70/99/69/344709969.db2.gz VJQPBENFZWZVFI-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](C)O 233998884 344709984 /nfs/dbraw/zinc/70/99/84/344709984.db2.gz LVYDJTFIXPMLDO-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC#N 234032216 344710148 /nfs/dbraw/zinc/71/01/48/344710148.db2.gz RKERZAJSPIFMPN-SSDOTTSWSA-N 0 0 150.181 0.428 20 30 ACEDRN CC[C@H](CO)NC(=O)[C@@](C)(C#N)CC 234034656 344710177 /nfs/dbraw/zinc/71/01/77/344710177.db2.gz CBLDOXNTHZJPFG-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CCOC1 234036889 344710189 /nfs/dbraw/zinc/71/01/89/344710189.db2.gz VXRFTIDHDCRZJC-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](CC)CO 234032169 344710205 /nfs/dbraw/zinc/71/02/05/344710205.db2.gz UNPYDDAEOCZSJX-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](CO)NC(=O)[C@](C)(C#N)CC 234033217 344710222 /nfs/dbraw/zinc/71/02/22/344710222.db2.gz CBLDOXNTHZJPFG-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1CC1 234030592 344710253 /nfs/dbraw/zinc/71/02/53/344710253.db2.gz NUXPBRUZVZFUMW-MRVPVSSYSA-N 0 0 151.209 0.924 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C(F)F 234028714 344710360 /nfs/dbraw/zinc/71/03/60/344710360.db2.gz PSLUVLOMDTUHMY-BYPYZUCNSA-N 0 0 162.139 0.670 20 30 ACEDRN CC[C@H](CO)NC(=O)[C@@H](C#N)CC 234033543 344710388 /nfs/dbraw/zinc/71/03/88/344710388.db2.gz UNPYDDAEOCZSJX-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H]1CCCOC1 234036037 344710437 /nfs/dbraw/zinc/71/04/37/344710437.db2.gz BPSBMRQBPVEBJM-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(C)C 234044812 344710656 /nfs/dbraw/zinc/71/06/56/344710656.db2.gz ZZBHDZKJRBPSKR-SSDOTTSWSA-N 0 0 154.213 0.669 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CCOC1 234045931 344710754 /nfs/dbraw/zinc/71/07/54/344710754.db2.gz VXRFTIDHDCRZJC-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1csnn1 234039763 344710789 /nfs/dbraw/zinc/71/07/89/344710789.db2.gz WAWUOBBGSKAUGV-ZCFIWIBFSA-N 0 0 195.247 0.680 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H]1CCCOC1 234045373 344710842 /nfs/dbraw/zinc/71/08/42/344710842.db2.gz BPSBMRQBPVEBJM-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)N1CCOCC1 234049783 344711218 /nfs/dbraw/zinc/71/12/18/344711218.db2.gz NRTLPEXTFKGNFI-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@H](CC)NC(=O)NC1CC1 234053779 344711244 /nfs/dbraw/zinc/71/12/44/344711244.db2.gz VVQILCRZWYVOEH-SSDOTTSWSA-N 0 0 166.224 0.860 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC[C@H](C)O 234086417 344712005 /nfs/dbraw/zinc/71/20/05/344712005.db2.gz JYAQLJMYEVFYRO-IONNQARKSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC[C@@H](C)O 234086026 344712018 /nfs/dbraw/zinc/71/20/18/344712018.db2.gz JYAQLJMYEVFYRO-VXNVDRBHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCCCCO 234085242 344712272 /nfs/dbraw/zinc/71/22/72/344712272.db2.gz LLQSLEWWLQRUFR-SNVBAGLBSA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@](C)(OC)C(=O)NCC#N 234112674 344712374 /nfs/dbraw/zinc/71/23/74/344712374.db2.gz ZLIQXXYYBZUADQ-QMMMGPOBSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@](C)(OC)C(=O)N(C)CC#N 234091464 344712496 /nfs/dbraw/zinc/71/24/96/344712496.db2.gz LOIJVJWEZGWWPV-VIFPVBQESA-N 0 0 184.239 0.783 20 30 ACEDRN CC[C@](C)(OC)C(=O)N[C@@H](C)C#N 234120608 344713127 /nfs/dbraw/zinc/71/31/27/344713127.db2.gz CXOPMWGJSJVLLM-CBAPKCEASA-N 0 0 184.239 0.830 20 30 ACEDRN CN(CC#N)C(=O)C(F)F 234256360 344715784 /nfs/dbraw/zinc/71/57/84/344715784.db2.gz MQFVOIRGTINPJJ-UHFFFAOYSA-N 0 0 148.112 0.233 20 30 ACEDRN C#CCN(C)C(=O)c1cncs1 234246317 344716051 /nfs/dbraw/zinc/71/60/51/344716051.db2.gz ODIBJLXZBPWLET-UHFFFAOYSA-N 0 0 180.232 0.848 20 30 ACEDRN CN(C)c1noc(CCCC#N)n1 234240751 344716085 /nfs/dbraw/zinc/71/60/85/344716085.db2.gz GGZIPMJICMDKBF-UHFFFAOYSA-N 0 0 180.211 0.982 20 30 ACEDRN C#CCN(C)c1ncccc1C=O 234255471 344716089 /nfs/dbraw/zinc/71/60/89/344716089.db2.gz KQGFVRGZFFKQAH-UHFFFAOYSA-N 0 0 174.203 0.964 20 30 ACEDRN C#CCNc1cc(C(=O)OC)ccn1 234584156 344723258 /nfs/dbraw/zinc/72/32/58/344723258.db2.gz JWUGNFJOXUJBCO-UHFFFAOYSA-N 0 0 190.202 0.913 20 30 ACEDRN COC1(CC(=O)N[C@@H](C)C#N)CCC1 234592835 344723438 /nfs/dbraw/zinc/72/34/38/344723438.db2.gz VSKGANGZGUADPP-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN C=CCN(CCOC)C(=O)CC#N 234626762 344724542 /nfs/dbraw/zinc/72/45/42/344724542.db2.gz XCDRTKMZZQTRFI-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN C=CCN(CCOC)C(=O)[C@@H](C)C#N 234653493 344724684 /nfs/dbraw/zinc/72/46/84/344724684.db2.gz URFUCHNIYFRLJX-VIFPVBQESA-N 0 0 196.250 0.807 20 30 ACEDRN C=CCN(CCOC)C(=O)[C@H](C)C#N 234660789 344725031 /nfs/dbraw/zinc/72/50/31/344725031.db2.gz URFUCHNIYFRLJX-SECBINFHSA-N 0 0 196.250 0.807 20 30 ACEDRN CO[C@H]1CN(CCC#N)C[C@H]1OC 234784734 344727421 /nfs/dbraw/zinc/72/74/21/344727421.db2.gz YOGRBNDSEFWVPF-DTORHVGOSA-N 0 0 184.239 0.246 20 30 ACEDRN COc1cc(O)cc(/C(N)=N/O)c1 234837227 344729417 /nfs/dbraw/zinc/72/94/17/344729417.db2.gz WZTRRWDIMYZGRJ-UHFFFAOYSA-N 0 0 182.179 0.495 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C(F)F 235071018 344732285 /nfs/dbraw/zinc/73/22/85/344732285.db2.gz HLYDUKSRQVCMHH-BYPYZUCNSA-N 0 0 162.139 0.670 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C(C)(C)O 235124328 344733998 /nfs/dbraw/zinc/73/39/98/344733998.db2.gz OWZIJMBWSDHVFX-SSDOTTSWSA-N 0 0 184.239 0.375 20 30 ACEDRN C=CCCNC(=O)[C@H](C)n1cncn1 235139109 344734042 /nfs/dbraw/zinc/73/40/42/344734042.db2.gz LRYIPMCQQDEWOY-QMMMGPOBSA-N 0 0 194.238 0.531 20 30 ACEDRN C[C@H](C#N)CNC(=O)C(F)F 235149318 344734352 /nfs/dbraw/zinc/73/43/52/344734352.db2.gz MFAKGGKSJILEOB-SCSAIBSYSA-N 0 0 162.139 0.527 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(C)(C)O 235200919 344735681 /nfs/dbraw/zinc/73/56/81/344735681.db2.gz PZOUMIPUOFIZSO-ZCFIWIBFSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(F)F 235209062 344736269 /nfs/dbraw/zinc/73/62/69/344736269.db2.gz RJONUWMZIPSFKJ-SCSAIBSYSA-N 0 0 149.140 0.942 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 235353563 344745929 /nfs/dbraw/zinc/74/59/29/344745929.db2.gz WKYKQNRIFYGDLZ-HTQZYQBOSA-N 0 0 167.208 0.272 20 30 ACEDRN C#CCC[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 235358445 344746104 /nfs/dbraw/zinc/74/61/04/344746104.db2.gz FLWWJISTIYRZAL-RKDXNWHRSA-N 0 0 181.235 0.662 20 30 ACEDRN C=CCCNC(=O)[C@@H](C)n1cncn1 235413525 344748988 /nfs/dbraw/zinc/74/89/88/344748988.db2.gz LRYIPMCQQDEWOY-MRVPVSSYSA-N 0 0 194.238 0.531 20 30 ACEDRN C[C@H](CC#N)NC(=O)C(F)F 235426355 344749585 /nfs/dbraw/zinc/74/95/85/344749585.db2.gz HLYDUKSRQVCMHH-SCSAIBSYSA-N 0 0 162.139 0.670 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C(C)(C)O 235448512 344750033 /nfs/dbraw/zinc/75/00/33/344750033.db2.gz OWZIJMBWSDHVFX-ZETCQYMHSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C(F)F 235461404 344750589 /nfs/dbraw/zinc/75/05/89/344750589.db2.gz MFAKGGKSJILEOB-BYPYZUCNSA-N 0 0 162.139 0.527 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cncn1C 235509889 344752128 /nfs/dbraw/zinc/75/21/28/344752128.db2.gz VLKZALMJNSOWDM-LURJTMIESA-N 0 0 178.195 0.062 20 30 ACEDRN C[C@@H](C#N)NC(=O)C(F)F 235524008 344752517 /nfs/dbraw/zinc/75/25/17/344752517.db2.gz JCSDRMBIXXHLFH-VKHMYHEASA-N 0 0 148.112 0.280 20 30 ACEDRN C=C[C@H](C)NC(=O)C(F)F 235524282 344752595 /nfs/dbraw/zinc/75/25/95/344752595.db2.gz RJONUWMZIPSFKJ-BYPYZUCNSA-N 0 0 149.140 0.942 20 30 ACEDRN C#C[C@H](C)NC(=O)C(F)F 235523993 344752676 /nfs/dbraw/zinc/75/26/76/344752676.db2.gz WLTBTZVRUGKNEA-BYPYZUCNSA-N 0 0 147.124 0.389 20 30 ACEDRN C[C@H](O)CN(C)C[C@H](C)C#N 235541170 344753602 /nfs/dbraw/zinc/75/36/02/344753602.db2.gz MBZPCUISVGSXAW-SFYZADRCSA-N 0 0 156.229 0.459 20 30 ACEDRN C[C@H](O)CN(C)[C@H](C)CC#N 235549477 344753828 /nfs/dbraw/zinc/75/38/28/344753828.db2.gz DYWMGDXLWZTVRY-SFYZADRCSA-N 0 0 156.229 0.601 20 30 ACEDRN C#CC[N@H+]1CCC[C@H](C)[C@@H]1C(=O)[O-] 235593626 344757923 /nfs/dbraw/zinc/75/79/23/344757923.db2.gz ZISXJIIZLFYPOR-DTWKUNHWSA-N 0 0 181.235 0.805 20 30 ACEDRN Cc1cccc(N)c1/C(N)=N/O 235794020 344766648 /nfs/dbraw/zinc/76/66/48/344766648.db2.gz GUVXWPHSWDMFNG-UHFFFAOYSA-N 0 0 165.196 0.672 20 30 ACEDRN Cc1ncc(C(N)=NN)s1 235819301 344767808 /nfs/dbraw/zinc/76/78/08/344767808.db2.gz NREZEISDTFMOBJ-UHFFFAOYSA-N 0 0 156.214 0.031 20 30 ACEDRN Cn1cncc1C(=O)NC(C)(C)C#N 236072916 344772240 /nfs/dbraw/zinc/77/22/40/344772240.db2.gz NNJODHJAJIVHOL-UHFFFAOYSA-N 0 0 192.222 0.452 20 30 ACEDRN Cn1cncc1C(=O)NCCCC#N 236075010 344772390 /nfs/dbraw/zinc/77/23/90/344772390.db2.gz VZHXNILQQUNAHY-UHFFFAOYSA-N 0 0 192.222 0.454 20 30 ACEDRN C=CCCNC(=O)c1cn(C)cn1 236083833 344772987 /nfs/dbraw/zinc/77/29/87/344772987.db2.gz QTCRVIYFSIGUOO-UHFFFAOYSA-N 0 0 179.223 0.726 20 30 ACEDRN N#C[C@H]1CN(C(=O)C(F)F)CCO1 236130698 344775050 /nfs/dbraw/zinc/77/50/50/344775050.db2.gz DAUHOHKIOSOLHT-YFKPBYRVSA-N 0 0 190.149 0.002 20 30 ACEDRN N#Cc1c[nH]nc1NC(=O)C(F)F 236140283 344775364 /nfs/dbraw/zinc/77/53/64/344775364.db2.gz ZYFZVTBENMUTBN-UHFFFAOYSA-N 0 0 186.121 0.485 20 30 ACEDRN N#CCCNCCOCC1CC1 236191445 344777114 /nfs/dbraw/zinc/77/71/14/344777114.db2.gz VWFGATHXKFECPU-UHFFFAOYSA-N 0 0 168.240 0.916 20 30 ACEDRN NC(=NO)c1cc[nH]c(=S)c1 236328207 344781807 /nfs/dbraw/zinc/78/18/07/344781807.db2.gz LRBMQWFGPJHWQM-UHFFFAOYSA-N 0 0 169.209 0.465 20 30 ACEDRN N#CCC(=O)NCc1ccncn1 236382744 344784111 /nfs/dbraw/zinc/78/41/11/344784111.db2.gz FIDYXQCOYCAXSY-UHFFFAOYSA-N 0 0 176.179 0.006 20 30 ACEDRN N#Cc1nccnc1NCCCCO 236507475 344786893 /nfs/dbraw/zinc/78/68/93/344786893.db2.gz NPXWLGHVXGUMJF-UHFFFAOYSA-N 0 0 192.222 0.533 20 30 ACEDRN N#CCCNC[C@@H](O)C(F)(F)F 236553916 344788761 /nfs/dbraw/zinc/78/87/61/344788761.db2.gz QTMHIRGBDXYEIB-RXMQYKEDSA-N 0 0 182.145 0.413 20 30 ACEDRN CC[C@H](C)[C@H](NCC#N)C(=O)OC 238271499 344798155 /nfs/dbraw/zinc/79/81/55/344798155.db2.gz PHFFKZRFFZJLFK-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCCNC(=O)CCC(=O)OC 238323243 344800478 /nfs/dbraw/zinc/80/04/78/344800478.db2.gz QUPCRYDRDNYKEG-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#CCCCC(=O)NCC(=O)OC 238368675 344803566 /nfs/dbraw/zinc/80/35/66/344803566.db2.gz OFNAWHLJMAGGTH-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN Cc1cc(C#N)cc(S(N)(=O)=O)c1 238479739 344808724 /nfs/dbraw/zinc/80/87/24/344808724.db2.gz WHYKFZIJFZPIPN-UHFFFAOYSA-N 0 0 196.231 0.514 20 30 ACEDRN N#CC[C@@H]1CCCN(CC(N)=O)C1 238543403 344812117 /nfs/dbraw/zinc/81/21/17/344812117.db2.gz IYRGRZYTPOHNLR-QMMMGPOBSA-N 0 0 181.239 0.097 20 30 ACEDRN O=CC=C(O)C1CCC1 238602900 344815366 /nfs/dbraw/zinc/81/53/66/344815366.db2.gz LVVHGZFOGLAABV-UHFFFAOYSA-N 0 0 126.155 0.945 20 30 ACEDRN N#CCCOCCSCCO 238650717 344817143 /nfs/dbraw/zinc/81/71/43/344817143.db2.gz MCWVZEZSUVZEQU-UHFFFAOYSA-N 0 0 175.253 0.642 20 30 ACEDRN N#CCC(=O)N[C@H]1CC[C@H](O)CC1 240743997 344824742 /nfs/dbraw/zinc/82/47/42/344824742.db2.gz ARAZJLPYHLWVEU-ZKCHVHJHSA-N 0 0 182.223 0.320 20 30 ACEDRN C=CCNC(=O)Nc1cccnn1 244210249 344825873 /nfs/dbraw/zinc/82/58/73/344825873.db2.gz VTUHJFPVOTZMSJ-UHFFFAOYSA-N 0 0 178.195 0.784 20 30 ACEDRN C=CCNC(=O)CNC(=O)C1CCC1 243341004 344825941 /nfs/dbraw/zinc/82/59/41/344825941.db2.gz LSVVIVGXRBPZIB-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCNC(=O)CNC(=O)CCC 244038855 344826134 /nfs/dbraw/zinc/82/61/34/344826134.db2.gz SXKFHFLDGFADQZ-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN CCN(C[C@H](C)C#N)[C@H](C)C(N)=O 249926973 344828498 /nfs/dbraw/zinc/82/84/98/344828498.db2.gz CFWOQZKZAIKZEX-HTQZYQBOSA-N 0 0 183.255 0.342 20 30 ACEDRN CCN(C[C@@H](C)C#N)[C@H](C)C(N)=O 249926977 344828763 /nfs/dbraw/zinc/82/87/63/344828763.db2.gz CFWOQZKZAIKZEX-JGVFFNPUSA-N 0 0 183.255 0.342 20 30 ACEDRN C[C@@H](C#N)CN(C)[C@H]1CCOC1=O 251063975 344845613 /nfs/dbraw/zinc/84/56/13/344845613.db2.gz CXDOVJUGHLVLBR-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](C#N)CN(C)[C@H]1CCOC1=O 251063974 344845759 /nfs/dbraw/zinc/84/57/59/344845759.db2.gz CXDOVJUGHLVLBR-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN COC(=O)[C@@H](C)N(C)C[C@H](C)C#N 251084611 344846697 /nfs/dbraw/zinc/84/66/97/344846697.db2.gz IURDOFXHSVJVND-HTQZYQBOSA-N 0 0 184.239 0.639 20 30 ACEDRN CC[C@@H](O)CN(C)[C@H](C)CC#N 251124000 344847451 /nfs/dbraw/zinc/84/74/51/344847451.db2.gz WSZRJWTXZUUSBY-RKDXNWHRSA-N 0 0 170.256 0.991 20 30 ACEDRN CC[C@H](O)CN(C)[C@H](C)CC#N 251123998 344847604 /nfs/dbraw/zinc/84/76/04/344847604.db2.gz WSZRJWTXZUUSBY-BDAKNGLRSA-N 0 0 170.256 0.991 20 30 ACEDRN C[C@H](C#N)CN(C)[C@H](C)C(=O)N(C)C 251155331 344848078 /nfs/dbraw/zinc/84/80/78/344848078.db2.gz YYMNCOAWYYNGNG-RKDXNWHRSA-N 0 0 197.282 0.555 20 30 ACEDRN CC[C@@H](C(N)=O)N(C)C[C@H](C)C#N 251231601 344849933 /nfs/dbraw/zinc/84/99/33/344849933.db2.gz QIWJIJDVSYJXNI-SFYZADRCSA-N 0 0 183.255 0.342 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCO[C@H]1C 251227736 344850037 /nfs/dbraw/zinc/85/00/37/344850037.db2.gz PDJIQZOVFPVRIM-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@H](C(N)=O)N(C)C[C@H](C)C#N 251231597 344850051 /nfs/dbraw/zinc/85/00/51/344850051.db2.gz QIWJIJDVSYJXNI-HTQZYQBOSA-N 0 0 183.255 0.342 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCO[C@H]1C 251227731 344850134 /nfs/dbraw/zinc/85/01/34/344850134.db2.gz PDJIQZOVFPVRIM-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN O=C(NO)[C@@H]1[C@H]2CCC[C@H]21 251326503 344852406 /nfs/dbraw/zinc/85/24/06/344852406.db2.gz OQUDBUTVXBUFMP-FMCRUOTFSA-N 0 0 141.170 0.538 20 30 ACEDRN N#C[C@@H]1CCCN([C@H]2CCOC2=O)C1 251518376 344855600 /nfs/dbraw/zinc/85/56/00/344855600.db2.gz WLIGRVVHMQKNFD-IUCAKERBSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@@H]1CN(C(=O)[C@H](C)C#N)[C@H](C)CO1 251547175 344857257 /nfs/dbraw/zinc/85/72/57/344857257.db2.gz BVLBGHZESNHPOS-IWSPIJDZSA-N 0 0 196.250 0.782 20 30 ACEDRN C#CCC[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](C)C1 251632460 344861684 /nfs/dbraw/zinc/86/16/84/344861684.db2.gz FLWWJISTIYRZAL-DTWKUNHWSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@@H+]1C[C@@H](C(=O)[O-])[C@@H](C)C1 251901379 344879171 /nfs/dbraw/zinc/87/91/71/344879171.db2.gz WKYKQNRIFYGDLZ-JGVFFNPUSA-N 0 0 167.208 0.272 20 30 ACEDRN COC(=O)[C@@H]1CN(CCC#N)C[C@H]1C 251920156 344880836 /nfs/dbraw/zinc/88/08/36/344880836.db2.gz XWWUGGSFNKTARP-RKDXNWHRSA-N 0 0 196.250 0.641 20 30 ACEDRN COC(=O)[C@@H]1CN(CC#N)C[C@H]1C 251932520 344880852 /nfs/dbraw/zinc/88/08/52/344880852.db2.gz YVTUALDPIPKFSI-HTQZYQBOSA-N 0 0 182.223 0.251 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1C[C@H]1C 252120523 344886573 /nfs/dbraw/zinc/88/65/73/344886573.db2.gz KUAZBYFYSPBPJW-PRJMDXOYSA-N 0 0 166.224 0.918 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1C[C@H]1C 252120522 344886803 /nfs/dbraw/zinc/88/68/03/344886803.db2.gz KUAZBYFYSPBPJW-BWZBUEFSSA-N 0 0 166.224 0.918 20 30 ACEDRN CC#CCN1C[C@@H](CO)OC[C@H]1C 252476633 344899307 /nfs/dbraw/zinc/89/93/07/344899307.db2.gz RYCKDWXNBWGVNX-ZJUUUORDSA-N 0 0 183.251 0.091 20 30 ACEDRN CC#CCN1C[C@H](CO)OC[C@H]1C 252476632 344899353 /nfs/dbraw/zinc/89/93/53/344899353.db2.gz RYCKDWXNBWGVNX-NXEZZACHSA-N 0 0 183.251 0.091 20 30 ACEDRN CC#CC[N@@H+]1CC[C@@H](C(=O)[O-])[C@H]1C 252588237 344903620 /nfs/dbraw/zinc/90/36/20/344903620.db2.gz AUYBJEJOCBSKHD-RKDXNWHRSA-N 0 0 181.235 0.805 20 30 ACEDRN CC#CC[N@@H+]1CC[C@H](C(=O)[O-])[C@H]1C 252588236 344903659 /nfs/dbraw/zinc/90/36/59/344903659.db2.gz AUYBJEJOCBSKHD-BDAKNGLRSA-N 0 0 181.235 0.805 20 30 ACEDRN Cn1cccc1C=Nn1cnnc1 252621114 344905437 /nfs/dbraw/zinc/90/54/37/344905437.db2.gz MTHLGJBUOHJHKG-UHFFFAOYSA-N 0 0 175.195 0.499 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCO[C@H]1C 252659497 344906562 /nfs/dbraw/zinc/90/65/62/344906562.db2.gz BJMJYJQUKPAYRE-HRDYMLBCSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)CC#N 252660003 344906606 /nfs/dbraw/zinc/90/66/06/344906606.db2.gz NVSPPCSQFUKMFC-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)N(C)[C@H](C)C#N 252660534 344906612 /nfs/dbraw/zinc/90/66/12/344906612.db2.gz ZVRPASDBCYPSCA-HRDYMLBCSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCO[C@H]1C 252659498 344906811 /nfs/dbraw/zinc/90/68/11/344906811.db2.gz BJMJYJQUKPAYRE-VGMNWLOBSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)CC#N 252660004 344906814 /nfs/dbraw/zinc/90/68/14/344906814.db2.gz NVSPPCSQFUKMFC-VGMNWLOBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)N(C)[C@H](C)C#N 252660535 344906817 /nfs/dbraw/zinc/90/68/17/344906817.db2.gz ZVRPASDBCYPSCA-VGMNWLOBSA-N 0 0 196.250 0.782 20 30 ACEDRN N#C[C@H]1CN(C[C@H]2CCCO2)CCO1 252667338 344907230 /nfs/dbraw/zinc/90/72/30/344907230.db2.gz JCADPTUBKXCCSR-ZJUUUORDSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@H]1CN(C[C@H]2CCOC2)CCO1 252668634 344907694 /nfs/dbraw/zinc/90/76/94/344907694.db2.gz YRXSNKSICQKBTK-ZJUUUORDSA-N 0 0 196.250 0.247 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CC[C@H](O)CC1 252706940 344909624 /nfs/dbraw/zinc/90/96/24/344909624.db2.gz VOKQXJVZEXQXEL-CIUDSAMLSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CC(=O)N[C@H]1CC[C@H](O)CC1 252704481 344909647 /nfs/dbraw/zinc/90/96/47/344909647.db2.gz NHLRYHZXNOUJTH-ZKCHVHJHSA-N 0 0 167.208 0.039 20 30 ACEDRN CCO[C@@H]1C[C@@H](NCCC#N)[C@H]1OC 252760264 344912307 /nfs/dbraw/zinc/91/23/07/344912307.db2.gz CZOIEUDTPXIERA-OPRDCNLKSA-N 0 0 198.266 0.682 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)C[C@H](C)O 252757359 344912452 /nfs/dbraw/zinc/91/24/52/344912452.db2.gz KMLRHHYNGQUECX-XHNCKOQMSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)C[C@H](C)O 252757357 344912456 /nfs/dbraw/zinc/91/24/56/344912456.db2.gz KMLRHHYNGQUECX-HRDYMLBCSA-N 0 0 198.266 0.812 20 30 ACEDRN CCO[C@@H]1C[C@H](NCCC#N)[C@H]1OC 252760262 344912677 /nfs/dbraw/zinc/91/26/77/344912677.db2.gz CZOIEUDTPXIERA-IVZWLZJFSA-N 0 0 198.266 0.682 20 30 ACEDRN C[C@H](O)C[C@@H](C)NC(=O)[C@H](C)C#N 252753557 344912747 /nfs/dbraw/zinc/91/27/47/344912747.db2.gz HZCYJWQVPYNUBQ-PRJMDXOYSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@H](O)C[C@H](C)NC(=O)[C@H](C)C#N 252753556 344912771 /nfs/dbraw/zinc/91/27/71/344912771.db2.gz HZCYJWQVPYNUBQ-CSMHCCOUSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@H](O)[C@H]1CCN(C(=O)[C@H](C)C#N)C1 252778512 344913930 /nfs/dbraw/zinc/91/39/30/344913930.db2.gz RDYGBPXXYYSQDT-VGMNWLOBSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](O)[C@@H]1CCN(C(=O)[C@H](C)C#N)C1 252778510 344914102 /nfs/dbraw/zinc/91/41/02/344914102.db2.gz RDYGBPXXYYSQDT-HRDYMLBCSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](C#N)CN(C)CC[C@@H](C)O 252873360 344917432 /nfs/dbraw/zinc/91/74/32/344917432.db2.gz PLTWJJFJGRWUQZ-RKDXNWHRSA-N 0 0 170.256 0.849 20 30 ACEDRN C[C@H]1CN(CCC#N)CC[C@H]1O 253173790 344929161 /nfs/dbraw/zinc/92/91/61/344929161.db2.gz CPUYNCLIWTUZLF-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@@H]1CN(CCC#N)CC[C@H]1O 253173791 344929259 /nfs/dbraw/zinc/92/92/59/344929259.db2.gz CPUYNCLIWTUZLF-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](C)[C@H]1CCOC1 253203680 344931452 /nfs/dbraw/zinc/93/14/52/344931452.db2.gz ZRGMXUMNPXWOJK-HLTSFMKQSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)[C@H]1CCOC1 253203682 344931526 /nfs/dbraw/zinc/93/15/26/344931526.db2.gz ZRGMXUMNPXWOJK-VGMNWLOBSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H]1CN(CC#N)CC[C@H]1O 253283626 344932762 /nfs/dbraw/zinc/93/27/62/344932762.db2.gz MERFGGUCYCMZIQ-HTQZYQBOSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@H]1CN(CC#N)CC[C@H]1O 253283627 344932866 /nfs/dbraw/zinc/93/28/66/344932866.db2.gz MERFGGUCYCMZIQ-JGVFFNPUSA-N 0 0 154.213 0.213 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CO[C@H](C)C1 253361198 344933695 /nfs/dbraw/zinc/93/36/95/344933695.db2.gz CDBJDZWXOOONNA-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CO[C@H](C)C1 253362282 344933796 /nfs/dbraw/zinc/93/37/96/344933796.db2.gz GEBOUBJHEVWTLZ-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CO[C@H](C)C1 253368382 344933801 /nfs/dbraw/zinc/93/38/01/344933801.db2.gz XSVSDAGOOYVEMD-IWSPIJDZSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)N(C)[C@H](C)C#N)CO1 253364954 344933878 /nfs/dbraw/zinc/93/38/78/344933878.db2.gz NGGWHBOKBKZLFS-IWSPIJDZSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)N(C)[C@H](C)C#N)CO1 253364953 344933898 /nfs/dbraw/zinc/93/38/98/344933898.db2.gz NGGWHBOKBKZLFS-HLTSFMKQSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CO[C@H](C)C1 253362281 344933938 /nfs/dbraw/zinc/93/39/38/344933938.db2.gz GEBOUBJHEVWTLZ-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1cnn(C)n1 253393443 344934025 /nfs/dbraw/zinc/93/40/25/344934025.db2.gz JEWQXAXINHAAPQ-QMMMGPOBSA-N 0 0 193.254 0.407 20 30 ACEDRN Cn1ccnc1SC[C@H](O)CC#N 253393434 344934059 /nfs/dbraw/zinc/93/40/59/344934059.db2.gz CGEQETNCFVCBHL-SSDOTTSWSA-N 0 0 197.263 0.787 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CO[C@H](C)C1 253361199 344934127 /nfs/dbraw/zinc/93/41/27/344934127.db2.gz CDBJDZWXOOONNA-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(=NNCCO)c1ccncc1 254577212 344936050 /nfs/dbraw/zinc/93/60/50/344936050.db2.gz LOQAQKNGBAPOKG-UHFFFAOYSA-N 0 0 179.223 0.388 20 30 ACEDRN C(=NN1CCOCC1)c1ccccn1 254391189 344936089 /nfs/dbraw/zinc/93/60/89/344936089.db2.gz NAUDNCLVBUUQQR-UHFFFAOYSA-N 0 0 191.234 0.748 20 30 ACEDRN CCNc1cc(C#N)ncn1 258849930 344946554 /nfs/dbraw/zinc/94/65/54/344946554.db2.gz BHGROJMGMSMTPP-UHFFFAOYSA-N 0 0 148.169 0.780 20 30 ACEDRN C=CCNc1cc(C#N)ncn1 259041842 344946705 /nfs/dbraw/zinc/94/67/05/344946705.db2.gz UXAUCTKKXLYYFO-UHFFFAOYSA-N 0 0 160.180 0.946 20 30 ACEDRN N#Cc1ccncc1C(=O)NC1CC1 259063323 344946771 /nfs/dbraw/zinc/94/67/71/344946771.db2.gz WVWCSXKRGOZEPX-UHFFFAOYSA-N 0 0 187.202 0.845 20 30 ACEDRN C=CCNC(=O)c1cnccc1C#N 259026605 344946787 /nfs/dbraw/zinc/94/67/87/344946787.db2.gz SPXSMQXZBINMLA-UHFFFAOYSA-N 0 0 187.202 0.869 20 30 ACEDRN CCNC(=O)c1cccc(C#N)n1 259029053 344946946 /nfs/dbraw/zinc/94/69/46/344946946.db2.gz STAFUUYNHFOJRZ-UHFFFAOYSA-N 0 0 175.191 0.703 20 30 ACEDRN N#Cc1cc(N2CCCC2)ncn1 259051346 344947015 /nfs/dbraw/zinc/94/70/15/344947015.db2.gz VUWFGQCBNBJGLU-UHFFFAOYSA-N 0 0 174.207 0.948 20 30 ACEDRN CN(C)C(=O)c1cccc(C#N)n1 259101337 344947246 /nfs/dbraw/zinc/94/72/46/344947246.db2.gz ZVSMPQWTUTXOCH-UHFFFAOYSA-N 0 0 175.191 0.655 20 30 ACEDRN COCCCNc1cc(C#N)ncn1 259092560 344947289 /nfs/dbraw/zinc/94/72/89/344947289.db2.gz ZDLRFAAJPKFHOG-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN C=CCNC(=O)c1cccc(C#N)n1 259081572 344947334 /nfs/dbraw/zinc/94/73/34/344947334.db2.gz YCMFOAPRFGUCGP-UHFFFAOYSA-N 0 0 187.202 0.869 20 30 ACEDRN N#Cc1cccc(C(=O)NC2CC2)n1 259077862 344947337 /nfs/dbraw/zinc/94/73/37/344947337.db2.gz XWSQVWWKUZLMHX-UHFFFAOYSA-N 0 0 187.202 0.845 20 30 ACEDRN CN(C)C(=O)c1cnccc1C#N 259098657 344947692 /nfs/dbraw/zinc/94/76/92/344947692.db2.gz ZQQGWSZUNNSQBR-UHFFFAOYSA-N 0 0 175.191 0.655 20 30 ACEDRN N#CCNC(=O)CCc1cccnc1 259260576 344948234 /nfs/dbraw/zinc/94/82/34/344948234.db2.gz BBURMVKRGGIHOD-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN C[C@@H](C#N)NC(=O)Cc1cccnc1 259418746 344948683 /nfs/dbraw/zinc/94/86/83/344948683.db2.gz LCRSDLDEUPLIRY-QMMMGPOBSA-N 0 0 189.218 0.652 20 30 ACEDRN N#C[C@@H]1COCCN1C[C@@H]1CCCO1 259460092 344949122 /nfs/dbraw/zinc/94/91/22/344949122.db2.gz WYGVZBMASIOCDP-ZJUUUORDSA-N 0 0 196.250 0.390 20 30 ACEDRN C[C@@H](C#N)NC(=O)Cc1ccncc1 259436749 344949225 /nfs/dbraw/zinc/94/92/25/344949225.db2.gz OMSIETHELHPEJQ-QMMMGPOBSA-N 0 0 189.218 0.652 20 30 ACEDRN N#C[C@@H]1COCCN1C[C@H]1CCCO1 259460088 344949244 /nfs/dbraw/zinc/94/92/44/344949244.db2.gz WYGVZBMASIOCDP-NXEZZACHSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@H]1COCCN1C[C@H]1CCCO1 259460091 344949262 /nfs/dbraw/zinc/94/92/62/344949262.db2.gz WYGVZBMASIOCDP-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@H]1COCCN1C[C@@H]1CCCO1 259460090 344949273 /nfs/dbraw/zinc/94/92/73/344949273.db2.gz WYGVZBMASIOCDP-UWVGGRQHSA-N 0 0 196.250 0.390 20 30 ACEDRN Cc1c[nH]nc1C(=O)NCCCC#N 259572148 344949539 /nfs/dbraw/zinc/94/95/39/344949539.db2.gz DIKFKDUAVXSWQC-UHFFFAOYSA-N 0 0 192.222 0.752 20 30 ACEDRN Cc1nocc1C(=O)N(C)CCC#N 259570974 344949493 /nfs/dbraw/zinc/94/94/93/344949493.db2.gz DHTBANUQFODYDQ-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN Cc1ncc(C(=O)NCC#N)c(C)n1 259560573 344949501 /nfs/dbraw/zinc/94/95/01/344949501.db2.gz BZWWNFSMKQASHL-UHFFFAOYSA-N 0 0 190.206 0.347 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cnco1 259581169 344949504 /nfs/dbraw/zinc/94/95/04/344949504.db2.gz FRYLWFZXRLPWFL-LURJTMIESA-N 0 0 179.179 0.707 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ccncn1 259605583 344949573 /nfs/dbraw/zinc/94/95/73/344949573.db2.gz IDIDLFMLPQEQAC-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN Cc1c[nH]nc1C(=O)N[C@H](C)CC#N 259576924 344949628 /nfs/dbraw/zinc/94/96/28/344949628.db2.gz DZTQRVCGFYFGKU-SSDOTTSWSA-N 0 0 192.222 0.750 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cnco1 259581174 344949641 /nfs/dbraw/zinc/94/96/41/344949641.db2.gz FRYLWFZXRLPWFL-ZCFIWIBFSA-N 0 0 179.179 0.707 20 30 ACEDRN Cc1cc(C(=O)NCCCC#N)[nH]n1 259578470 344949675 /nfs/dbraw/zinc/94/96/75/344949675.db2.gz FHVMBPLMVISVBW-UHFFFAOYSA-N 0 0 192.222 0.752 20 30 ACEDRN Cc1conc1C(=O)N[C@@H](C)C#N 259585110 344949717 /nfs/dbraw/zinc/94/97/17/344949717.db2.gz GDYVSVPDLFHEOD-LURJTMIESA-N 0 0 179.179 0.625 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1cnco1 259646377 344949917 /nfs/dbraw/zinc/94/99/17/344949917.db2.gz MAVKHVQPJDLZGX-ZETCQYMHSA-N 0 0 193.206 0.953 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ccncn1 259605581 344949733 /nfs/dbraw/zinc/94/97/33/344949733.db2.gz IDIDLFMLPQEQAC-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN Cc1c[nH]nc1C(=O)NC[C@H](C)C#N 259664555 344949912 /nfs/dbraw/zinc/94/99/12/344949912.db2.gz NYIMDMWPLLLJAY-ZCFIWIBFSA-N 0 0 192.222 0.608 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1n[nH]cc1C 259642738 344949936 /nfs/dbraw/zinc/94/99/36/344949936.db2.gz LSLAQXJYPHOBOI-SSDOTTSWSA-N 0 0 192.222 0.750 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnco1 259624367 344949941 /nfs/dbraw/zinc/94/99/41/344949941.db2.gz JYEOOSWSITWTKF-LURJTMIESA-N 0 0 179.179 0.707 20 30 ACEDRN N#Cc1cncnc1Nc1cn[nH]c1 259644107 344949951 /nfs/dbraw/zinc/94/99/51/344949951.db2.gz GYJHBHSZWYCLIY-UHFFFAOYSA-N 0 0 186.178 0.815 20 30 ACEDRN Cc1conc1C(=O)N(C)[C@H](C)C#N 259633674 344949953 /nfs/dbraw/zinc/94/99/53/344949953.db2.gz KVHYUDVHLFFEHV-SSDOTTSWSA-N 0 0 193.206 0.967 20 30 ACEDRN Cc1cc(C(=O)N[C@@H](C)C#N)ncn1 259664492 344949958 /nfs/dbraw/zinc/94/99/58/344949958.db2.gz NXMYHFGXEWTRFW-ZETCQYMHSA-N 0 0 190.206 0.427 20 30 ACEDRN Cc1c[nH]nc1C(=O)N[C@@H](C)C#N 259629232 344949962 /nfs/dbraw/zinc/94/99/62/344949962.db2.gz KMHGQWORZULJEI-LURJTMIESA-N 0 0 178.195 0.360 20 30 ACEDRN Cc1cc(C(=O)N[C@@H](C)C#N)nn1C 259625730 344949967 /nfs/dbraw/zinc/94/99/67/344949967.db2.gz KCEUYFFBNWCABB-LURJTMIESA-N 0 0 192.222 0.370 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnco1 259624369 344950008 /nfs/dbraw/zinc/95/00/08/344950008.db2.gz JYEOOSWSITWTKF-ZCFIWIBFSA-N 0 0 179.179 0.707 20 30 ACEDRN Cc1cc(C(=O)NCC#N)ncn1 259657504 344950010 /nfs/dbraw/zinc/95/00/10/344950010.db2.gz NEKKSHWSUZNZAL-UHFFFAOYSA-N 0 0 176.179 0.038 20 30 ACEDRN N#C[C@@H]1CN(Cc2cn[nH]c2)CCO1 259632820 344950103 /nfs/dbraw/zinc/95/01/03/344950103.db2.gz GDROINRUFJRMCV-SECBINFHSA-N 0 0 192.222 0.134 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1n[nH]cc1C 259642741 344950112 /nfs/dbraw/zinc/95/01/12/344950112.db2.gz LSLAQXJYPHOBOI-ZETCQYMHSA-N 0 0 192.222 0.750 20 30 ACEDRN Cc1c[nH]nc1C(=O)NC[C@@H](C)C#N 259664553 344950139 /nfs/dbraw/zinc/95/01/39/344950139.db2.gz NYIMDMWPLLLJAY-LURJTMIESA-N 0 0 192.222 0.608 20 30 ACEDRN Cc1conc1C(=O)N(C)[C@@H](C)C#N 259633675 344950162 /nfs/dbraw/zinc/95/01/62/344950162.db2.gz KVHYUDVHLFFEHV-ZETCQYMHSA-N 0 0 193.206 0.967 20 30 ACEDRN N#C[C@H]1CN(Cc2cn[nH]c2)CCO1 259632823 344950174 /nfs/dbraw/zinc/95/01/74/344950174.db2.gz GDROINRUFJRMCV-VIFPVBQESA-N 0 0 192.222 0.134 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cc[nH]c1 259639020 344950175 /nfs/dbraw/zinc/95/01/75/344950175.db2.gz LIZXGACQHWINRW-LURJTMIESA-N 0 0 163.180 0.657 20 30 ACEDRN N#CCCCNC(=O)c1ccncn1 259662712 344950217 /nfs/dbraw/zinc/95/02/17/344950217.db2.gz NSWWTWHAMKWIRM-UHFFFAOYSA-N 0 0 190.206 0.510 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1cnco1 259646371 344950262 /nfs/dbraw/zinc/95/02/62/344950262.db2.gz MAVKHVQPJDLZGX-SSDOTTSWSA-N 0 0 193.206 0.953 20 30 ACEDRN Cc1nccc(C(=O)N[C@@H](C)C#N)n1 259620448 344950264 /nfs/dbraw/zinc/95/02/64/344950264.db2.gz JNOXDFZGIHEDSD-LURJTMIESA-N 0 0 190.206 0.427 20 30 ACEDRN Cc1conc1C(=O)N(C)CC#N 259671530 344950298 /nfs/dbraw/zinc/95/02/98/344950298.db2.gz OQXKRGRVEYJUNK-UHFFFAOYSA-N 0 0 179.179 0.579 20 30 ACEDRN N#CCNC(=O)Cc1ccco1 259692543 344950400 /nfs/dbraw/zinc/95/04/00/344950400.db2.gz QVNMLAFQSLGBQB-UHFFFAOYSA-N 0 0 164.164 0.462 20 30 ACEDRN N#C[C@H]1CN(Cc2ccon2)CCO1 259735420 344950425 /nfs/dbraw/zinc/95/04/25/344950425.db2.gz ODRCIARTQHEDLO-VIFPVBQESA-N 0 0 193.206 0.399 20 30 ACEDRN Cc1nocc1C(=O)N(C)CC#N 259731803 344950470 /nfs/dbraw/zinc/95/04/70/344950470.db2.gz WHSFKTWVPYRNCS-UHFFFAOYSA-N 0 0 179.179 0.579 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ccncn1 259718371 344950475 /nfs/dbraw/zinc/95/04/75/344950475.db2.gz UQIULRAQVYUQHF-SSDOTTSWSA-N 0 0 190.206 0.509 20 30 ACEDRN Cc1nocc1C(=O)NC[C@H](C)C#N 259765652 344950488 /nfs/dbraw/zinc/95/04/88/344950488.db2.gz ZZJYXILIZIYPMN-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN Cc1nccc(C(=O)NCC#N)n1 259720967 344950503 /nfs/dbraw/zinc/95/05/03/344950503.db2.gz UYJZMCUEQUAOKU-UHFFFAOYSA-N 0 0 176.179 0.038 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cnco1 259758104 344950510 /nfs/dbraw/zinc/95/05/10/344950510.db2.gz ZCVOGJVPMPFCBS-LURJTMIESA-N 0 0 179.179 0.564 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cnco1 259758108 344950512 /nfs/dbraw/zinc/95/05/12/344950512.db2.gz ZCVOGJVPMPFCBS-ZCFIWIBFSA-N 0 0 179.179 0.564 20 30 ACEDRN Cc1conc1C(=O)N(C)CCC#N 259740474 344950518 /nfs/dbraw/zinc/95/05/18/344950518.db2.gz XLYYYHNDOKONSF-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN N#Cc1ccc(Nc2cn[nH]c2)nn1 259713935 344950526 /nfs/dbraw/zinc/95/05/26/344950526.db2.gz MIGPZIHPDHPSAQ-UHFFFAOYSA-N 0 0 186.178 0.815 20 30 ACEDRN Cc1nocc1C(=O)N[C@@H](C)C#N 259718375 344950531 /nfs/dbraw/zinc/95/05/31/344950531.db2.gz UQLYOMGGSUEFNJ-YFKPBYRVSA-N 0 0 179.179 0.625 20 30 ACEDRN Cc1conc1C(=O)NC[C@H](C)C#N 259765493 344950552 /nfs/dbraw/zinc/95/05/52/344950552.db2.gz ZXOLXXUWNDOCDV-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccncn1 259690495 344950598 /nfs/dbraw/zinc/95/05/98/344950598.db2.gz QOIJTMSWNTXDQE-SSDOTTSWSA-N 0 0 190.206 0.366 20 30 ACEDRN Cc1c[nH]nc1C(=O)N(C)CCC#N 259690515 344950612 /nfs/dbraw/zinc/95/06/12/344950612.db2.gz QOXCERJTCSHYSM-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN N#C[C@@H]1CN(Cc2ccon2)CCO1 259735416 344950654 /nfs/dbraw/zinc/95/06/54/344950654.db2.gz ODRCIARTQHEDLO-SECBINFHSA-N 0 0 193.206 0.399 20 30 ACEDRN Cc1conc1C(=O)NC[C@@H](C)C#N 259765488 344950659 /nfs/dbraw/zinc/95/06/59/344950659.db2.gz ZXOLXXUWNDOCDV-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ccncn1 259718372 344950670 /nfs/dbraw/zinc/95/06/70/344950670.db2.gz UQIULRAQVYUQHF-ZETCQYMHSA-N 0 0 190.206 0.509 20 30 ACEDRN CC(C)(C#N)NC(=O)c1ccncn1 259722499 344950671 /nfs/dbraw/zinc/95/06/71/344950671.db2.gz VECIEMHDQUTFDO-UHFFFAOYSA-N 0 0 190.206 0.509 20 30 ACEDRN N#C[C@H]1CN(Cc2cc[nH]n2)CCO1 259747126 344950674 /nfs/dbraw/zinc/95/06/74/344950674.db2.gz PMUSLYLCNQMIGN-VIFPVBQESA-N 0 0 192.222 0.134 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccncn1 259690497 344950690 /nfs/dbraw/zinc/95/06/90/344950690.db2.gz QOIJTMSWNTXDQE-ZETCQYMHSA-N 0 0 190.206 0.366 20 30 ACEDRN Cc1nocc1C(=O)NC[C@@H](C)C#N 259765648 344950692 /nfs/dbraw/zinc/95/06/92/344950692.db2.gz ZZJYXILIZIYPMN-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN N#Cc1cc(Nc2cn[nH]c2)ncn1 259747059 344950733 /nfs/dbraw/zinc/95/07/33/344950733.db2.gz PJVGJXHPFDJRPR-UHFFFAOYSA-N 0 0 186.178 0.815 20 30 ACEDRN N#C[C@@H]1CN([C@H]2CCCOC2)CCO1 259834950 344950965 /nfs/dbraw/zinc/95/09/65/344950965.db2.gz XWENARAIDQINQV-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN CN(CC#N)Cc1cncn1C 259784929 344950979 /nfs/dbraw/zinc/95/09/79/344950979.db2.gz MYIFFENUBOAVBB-UHFFFAOYSA-N 0 0 164.212 0.375 20 30 ACEDRN N#C[C@H]1CN([C@H]2CCCOC2)CCO1 259834948 344951006 /nfs/dbraw/zinc/95/10/06/344951006.db2.gz XWENARAIDQINQV-UWVGGRQHSA-N 0 0 196.250 0.390 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCCO2)C1 259922294 344951463 /nfs/dbraw/zinc/95/14/63/344951463.db2.gz CWIGZNHHFOELQM-QMMMGPOBSA-N 0 0 180.207 0.147 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCCO2)C1 259922269 344951612 /nfs/dbraw/zinc/95/16/12/344951612.db2.gz CWIGZNHHFOELQM-MRVPVSSYSA-N 0 0 180.207 0.147 20 30 ACEDRN N#C[C@@H]1COCCN1Cc1cc[nH]n1 259910058 344951641 /nfs/dbraw/zinc/95/16/41/344951641.db2.gz GIBOQNQKYYSOPU-SECBINFHSA-N 0 0 192.222 0.134 20 30 ACEDRN N#C[C@H]1COCCN1Cc1cc[nH]n1 259910062 344951650 /nfs/dbraw/zinc/95/16/50/344951650.db2.gz GIBOQNQKYYSOPU-VIFPVBQESA-N 0 0 192.222 0.134 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCCCO2)C1 260018419 344951855 /nfs/dbraw/zinc/95/18/55/344951855.db2.gz JSFSQJMDMHEOIV-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN N#CC1CN(C(=O)C2CC2)C1 259956710 344951864 /nfs/dbraw/zinc/95/18/64/344951864.db2.gz GAWKLWBLWIDCDL-UHFFFAOYSA-N 0 0 150.181 0.378 20 30 ACEDRN N#C[C@H]1COCCN1C[C@H]1CCOC1 260035698 344951976 /nfs/dbraw/zinc/95/19/76/344951976.db2.gz NIRAJMNIZNMCJI-ZJUUUORDSA-N 0 0 196.250 0.247 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCCOC2)C1 260026200 344951979 /nfs/dbraw/zinc/95/19/79/344951979.db2.gz KCBLUNUQJOOSFB-VIFPVBQESA-N 0 0 194.234 0.395 20 30 ACEDRN N#CCCN1CCC[C@H](O)CC1 260022346 344951995 /nfs/dbraw/zinc/95/19/95/344951995.db2.gz JUWSAORTDQXALX-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN CN(C)C(=O)N1CC(C#N)C1 259960013 344952011 /nfs/dbraw/zinc/95/20/11/344952011.db2.gz GJLZOTRZOJIZDU-UHFFFAOYSA-N 0 0 153.185 0.123 20 30 ACEDRN N#CCNC(=O)C1CCSCC1 259969416 344952025 /nfs/dbraw/zinc/95/20/25/344952025.db2.gz LYNWVLHAGNDPHA-UHFFFAOYSA-N 0 0 184.264 0.769 20 30 ACEDRN N#C[C@H]1COCCN1Cc1cn[nH]c1 260087937 344952059 /nfs/dbraw/zinc/95/20/59/344952059.db2.gz PMEPWUGLFXIWLG-VIFPVBQESA-N 0 0 192.222 0.134 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCCOC2)C1 260026198 344952063 /nfs/dbraw/zinc/95/20/63/344952063.db2.gz KCBLUNUQJOOSFB-SECBINFHSA-N 0 0 194.234 0.395 20 30 ACEDRN N#C[C@@H]1COCCN1C[C@H]1CCOC1 260035690 344952076 /nfs/dbraw/zinc/95/20/76/344952076.db2.gz NIRAJMNIZNMCJI-NXEZZACHSA-N 0 0 196.250 0.247 20 30 ACEDRN N#C[C@@H]1COCCN1Cc1cn[nH]c1 260087935 344952086 /nfs/dbraw/zinc/95/20/86/344952086.db2.gz PMEPWUGLFXIWLG-SECBINFHSA-N 0 0 192.222 0.134 20 30 ACEDRN CCn1ccc(C#N)cc1=O 259951248 344952109 /nfs/dbraw/zinc/95/21/09/344952109.db2.gz CCADJQWZBBDDDR-UHFFFAOYSA-N 0 0 148.165 0.740 20 30 ACEDRN N#C[C@@H]1COCCN1C[C@@H]1CCOC1 260035695 344952120 /nfs/dbraw/zinc/95/21/20/344952120.db2.gz NIRAJMNIZNMCJI-VHSXEESVSA-N 0 0 196.250 0.247 20 30 ACEDRN N#CCCN1CCC[C@@H](O)CC1 260022343 344952175 /nfs/dbraw/zinc/95/21/75/344952175.db2.gz JUWSAORTDQXALX-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCCS2)C1 260229922 344952317 /nfs/dbraw/zinc/95/23/17/344952317.db2.gz TUKJORWXTSKDNK-QMMMGPOBSA-N 0 0 196.275 0.864 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCOC2)C1 260153049 344952370 /nfs/dbraw/zinc/95/23/70/344952370.db2.gz PKNHJTRQIUTCIB-QMMMGPOBSA-N 0 0 180.207 0.005 20 30 ACEDRN COc1cnn(CCC#N)c1 260118381 344952387 /nfs/dbraw/zinc/95/23/87/344952387.db2.gz SNWWGZKJWQJYEK-UHFFFAOYSA-N 0 0 151.169 0.805 20 30 ACEDRN N#C[C@H]1COCCN1Cc1ccon1 260191880 344952574 /nfs/dbraw/zinc/95/25/74/344952574.db2.gz UTLIZUDZSPJOCT-VIFPVBQESA-N 0 0 193.206 0.399 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCCS2)C1 260229916 344952578 /nfs/dbraw/zinc/95/25/78/344952578.db2.gz TUKJORWXTSKDNK-MRVPVSSYSA-N 0 0 196.275 0.864 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCOC2)C1 260153045 344952593 /nfs/dbraw/zinc/95/25/93/344952593.db2.gz PKNHJTRQIUTCIB-MRVPVSSYSA-N 0 0 180.207 0.005 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC1CCOCC1 260149487 344952625 /nfs/dbraw/zinc/95/26/25/344952625.db2.gz SPVMFSFQGBSIMR-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN N#C[C@@H]1COCCN1Cc1ccon1 260191873 344952627 /nfs/dbraw/zinc/95/26/27/344952627.db2.gz UTLIZUDZSPJOCT-SECBINFHSA-N 0 0 193.206 0.399 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCSC2)C1 260133908 344952644 /nfs/dbraw/zinc/95/26/44/344952644.db2.gz OMWKZYFZSMRXHL-QMMMGPOBSA-N 0 0 196.275 0.721 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCSC2)C1 260133899 344952726 /nfs/dbraw/zinc/95/27/26/344952726.db2.gz OMWKZYFZSMRXHL-MRVPVSSYSA-N 0 0 196.275 0.721 20 30 ACEDRN COC(=O)C(=O)c1ccccc1C#N 260340761 344952918 /nfs/dbraw/zinc/95/29/18/344952918.db2.gz ZSPGJNLZYMWTEV-UHFFFAOYSA-N 0 0 189.170 0.914 20 30 ACEDRN N#Cc1cnnc(N2CCCC2)c1 260263945 344953035 /nfs/dbraw/zinc/95/30/35/344953035.db2.gz ZGUCLQBFKOKPTR-UHFFFAOYSA-N 0 0 174.207 0.948 20 30 ACEDRN CCNc1cc(C#N)cnn1 260362223 344953071 /nfs/dbraw/zinc/95/30/71/344953071.db2.gz QYUGSIIRDBQNMV-UHFFFAOYSA-N 0 0 148.169 0.780 20 30 ACEDRN N#Cc1cncc(N2CCC2)n1 260450153 344953084 /nfs/dbraw/zinc/95/30/84/344953084.db2.gz HXMHVIQWUACWQR-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN N#Cc1cnnc(N2CCOCC2)c1 260379860 344953116 /nfs/dbraw/zinc/95/31/16/344953116.db2.gz SBDNKTJLYJWGRA-UHFFFAOYSA-N 0 0 190.206 0.185 20 30 ACEDRN N#Cc1cnnc(N2CCC2)c1 260396482 344953131 /nfs/dbraw/zinc/95/31/31/344953131.db2.gz TWKWLPDGZWNVAG-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN COc1cc(N(C)CCC#N)ncn1 260579920 344953400 /nfs/dbraw/zinc/95/34/00/344953400.db2.gz WZWCFIJRGWZEPI-UHFFFAOYSA-N 0 0 192.222 0.835 20 30 ACEDRN CCOc1cnc(C#N)nc1 260810044 344953445 /nfs/dbraw/zinc/95/34/45/344953445.db2.gz MYRDCRBKLMGKLF-UHFFFAOYSA-N 0 0 149.153 0.747 20 30 ACEDRN N#Cc1nccnc1N1CCC1 260566457 344953504 /nfs/dbraw/zinc/95/35/04/344953504.db2.gz MWBKIVSVWWEHHX-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN CCOC(=O)Cn1cc(C#N)cn1 260950795 344954072 /nfs/dbraw/zinc/95/40/72/344954072.db2.gz MAKPHKPETBYACB-UHFFFAOYSA-N 0 0 179.179 0.318 20 30 ACEDRN COC(=O)c1csc(C#N)n1 261046072 344954482 /nfs/dbraw/zinc/95/44/82/344954482.db2.gz DPFXPHDCENEQNG-UHFFFAOYSA-N 0 0 168.177 0.801 20 30 ACEDRN C[C@@H]1C(=O)N(C)CCN1CCC#N 261087176 344954532 /nfs/dbraw/zinc/95/45/32/344954532.db2.gz UHFDZIWHFXVIIZ-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN CC1(CN2CCOC[C@@H]2C#N)COC1 261016510 344954538 /nfs/dbraw/zinc/95/45/38/344954538.db2.gz XQDGQAANFPEEIF-VIFPVBQESA-N 0 0 196.250 0.247 20 30 ACEDRN C[C@H]1C(=O)N(C)CCN1CCC#N 261087177 344954558 /nfs/dbraw/zinc/95/45/58/344954558.db2.gz UHFDZIWHFXVIIZ-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN CC1(CN2CCOC[C@H]2C#N)COC1 261016502 344954568 /nfs/dbraw/zinc/95/45/68/344954568.db2.gz XQDGQAANFPEEIF-SECBINFHSA-N 0 0 196.250 0.247 20 30 ACEDRN CC1(CN2CCO[C@@H](C#N)C2)COC1 261024324 344954604 /nfs/dbraw/zinc/95/46/04/344954604.db2.gz YXAWFHYAXOEHKE-VIFPVBQESA-N 0 0 196.250 0.247 20 30 ACEDRN CC1(CN2CCO[C@H](C#N)C2)COC1 261024323 344954606 /nfs/dbraw/zinc/95/46/06/344954606.db2.gz YXAWFHYAXOEHKE-SECBINFHSA-N 0 0 196.250 0.247 20 30 ACEDRN N#C[C@@H]1CC[C@@H]([N@@H+]2CC[C@H](O)C2)C1 261132667 344954780 /nfs/dbraw/zinc/95/47/80/344954780.db2.gz MPDLRWYVPFGASY-BBBLOLIVSA-N 0 0 180.251 0.745 20 30 ACEDRN N#C[C@@H]1CC[C@H]([N@@H+]2CC[C@@H](O)C2)C1 261132668 344954803 /nfs/dbraw/zinc/95/48/03/344954803.db2.gz MPDLRWYVPFGASY-KXUCPTDWSA-N 0 0 180.251 0.745 20 30 ACEDRN N#C[C@@H]1CC[C@H]([N@@H+]2CC[C@H](O)C2)C1 261132671 344954823 /nfs/dbraw/zinc/95/48/23/344954823.db2.gz MPDLRWYVPFGASY-UTLUCORTSA-N 0 0 180.251 0.745 20 30 ACEDRN N#CCCN(C1CC1)C1COC1 261128299 344955030 /nfs/dbraw/zinc/95/50/30/344955030.db2.gz LGVQRCXPCNXLDK-UHFFFAOYSA-N 0 0 166.224 0.763 20 30 ACEDRN N#Cc1cncc(NC2CC2)n1 261112725 344955100 /nfs/dbraw/zinc/95/51/00/344955100.db2.gz DVTRWKTXEAWMOO-UHFFFAOYSA-N 0 0 160.180 0.923 20 30 ACEDRN N#C[C@@H]1CC[C@@H]([N@@H+]2CC[C@@H](O)C2)C1 261132670 344955119 /nfs/dbraw/zinc/95/51/19/344955119.db2.gz MPDLRWYVPFGASY-OPRDCNLKSA-N 0 0 180.251 0.745 20 30 ACEDRN CN(c1cncc(C#N)n1)C1CC1 261164182 344955172 /nfs/dbraw/zinc/95/51/72/344955172.db2.gz XXWYVDCRQKDQAO-UHFFFAOYSA-N 0 0 174.207 0.947 20 30 ACEDRN N#Cc1nccc(N2CCOCC2)n1 261184687 344955267 /nfs/dbraw/zinc/95/52/67/344955267.db2.gz GXXIYYXPLOQNRB-UHFFFAOYSA-N 0 0 190.206 0.185 20 30 ACEDRN N#C[C@H]1CC[C@@H](NC(N)=O)C1 261227378 344955304 /nfs/dbraw/zinc/95/53/04/344955304.db2.gz XVPMFESSNPUJDZ-NTSWFWBYSA-N 0 0 153.185 0.347 20 30 ACEDRN N#Cc1cc2n(n1)CCOC2 261179928 344955322 /nfs/dbraw/zinc/95/53/22/344955322.db2.gz DRIIZRAPHIGLLM-UHFFFAOYSA-N 0 0 149.153 0.285 20 30 ACEDRN CC(C)Cn1cnnc1C#N 261231957 344955348 /nfs/dbraw/zinc/95/53/48/344955348.db2.gz TYJIFGPDALFVGK-UHFFFAOYSA-N 0 0 150.185 0.806 20 30 ACEDRN CSc1ncc(N)c(C#N)n1 261172254 344955451 /nfs/dbraw/zinc/95/54/51/344955451.db2.gz GIAWQWJABGEICD-UHFFFAOYSA-N 0 0 166.209 0.652 20 30 ACEDRN N#CCSc1nc2cncnc2[nH]1 261180011 344955522 /nfs/dbraw/zinc/95/55/22/344955522.db2.gz DUKHPZZSSYABEV-UHFFFAOYSA-N 0 0 191.219 0.969 20 30 ACEDRN N#Cc1ccn(CCCO)c(=O)c1 261306166 344955757 /nfs/dbraw/zinc/95/57/57/344955757.db2.gz UIIALLWJHSOKOU-UHFFFAOYSA-N 0 0 178.191 0.102 20 30 ACEDRN N#CCn1cc(C2CC2)nn1 261323127 344956034 /nfs/dbraw/zinc/95/60/34/344956034.db2.gz LPYKJRLALQTGKM-UHFFFAOYSA-N 0 0 148.169 0.679 20 30 ACEDRN CCN1CC[C@@](F)(C#N)C1 261324978 344956042 /nfs/dbraw/zinc/95/60/42/344956042.db2.gz OFDJVHWNHRIWJS-SSDOTTSWSA-N 0 0 142.177 0.944 20 30 ACEDRN CCN1CC[C@](F)(C#N)C1 261324979 344956098 /nfs/dbraw/zinc/95/60/98/344956098.db2.gz OFDJVHWNHRIWJS-ZETCQYMHSA-N 0 0 142.177 0.944 20 30 ACEDRN C[C@H]1CCN(C(=O)[C@H](C)C#N)[C@@H]1CO 299896815 344959060 /nfs/dbraw/zinc/95/90/60/344959060.db2.gz NGEJMVZBFKQOLX-DJLDLDEBSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@H](C)[C@H]1CO 299896816 344959379 /nfs/dbraw/zinc/95/93/79/344959379.db2.gz NGEJMVZBFKQOLX-IWSPIJDZSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@@H]1CN(CCCC#N)C[C@H](CO)O1 299953528 344960737 /nfs/dbraw/zinc/96/07/37/344960737.db2.gz LQJFSFLNDGAJGH-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H]1CN(CCCC#N)C[C@H](CO)O1 299953529 344961018 /nfs/dbraw/zinc/96/10/18/344961018.db2.gz LQJFSFLNDGAJGH-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C 300056189 344968574 /nfs/dbraw/zinc/96/85/74/344968574.db2.gz NRODBMZNEGBABJ-RKDXNWHRSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[N@H+]1CCC[C@@H](C)[C@H]1C(=O)[O-] 300229762 344971913 /nfs/dbraw/zinc/97/19/13/344971913.db2.gz ZISXJIIZLFYPOR-BDAKNGLRSA-N 0 0 181.235 0.805 20 30 ACEDRN CC#CC(=O)N[C@H]1CC[C@H](O)CC1 300333021 344973805 /nfs/dbraw/zinc/97/38/05/344973805.db2.gz DVLNZDVGRPFKCW-KYZUINATSA-N 0 0 181.235 0.429 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CCO[C@H](C)C1 300360318 344976766 /nfs/dbraw/zinc/97/67/66/344976766.db2.gz WYMKHJYBHUVBCL-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)[C@H](C)C#N)CCO1 300360317 344976778 /nfs/dbraw/zinc/97/67/78/344976778.db2.gz WYMKHJYBHUVBCL-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCO[C@H](C)C1 300360315 344976792 /nfs/dbraw/zinc/97/67/92/344976792.db2.gz WYMKHJYBHUVBCL-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@]1(C)NC(=O)[C@H](C)C#N 300359607 344976799 /nfs/dbraw/zinc/97/67/99/344976799.db2.gz LMHIXSFCIDRMDJ-WEDXCCLWSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1OCC[C@@]1(C)NC(=O)[C@H](C)C#N 300359606 344976862 /nfs/dbraw/zinc/97/68/62/344976862.db2.gz LMHIXSFCIDRMDJ-KHQFGBGNSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)[C@H](C)C#N)CCO1 300360316 344976916 /nfs/dbraw/zinc/97/69/16/344976916.db2.gz WYMKHJYBHUVBCL-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN COC[C@H](CNCCC#N)OC 300371422 344978698 /nfs/dbraw/zinc/97/86/98/344978698.db2.gz LVJKSMBKYDWMJU-QMMMGPOBSA-N 0 0 172.228 0.151 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@@H](C)O 306148930 345037854 /nfs/dbraw/zinc/03/78/54/345037854.db2.gz CSSLZWLIPJXAER-RQJHMYQMSA-N 0 0 170.212 0.032 20 30 ACEDRN O=C(NO)[C@H]1CCC(F)(F)C1 300718254 344983270 /nfs/dbraw/zinc/98/32/70/344983270.db2.gz AIZHZLCWDCVMIX-BYPYZUCNSA-N 0 0 165.139 0.927 20 30 ACEDRN O=C(NO)[C@@H]1CCC(F)(F)C1 300718255 344983320 /nfs/dbraw/zinc/98/33/20/344983320.db2.gz AIZHZLCWDCVMIX-SCSAIBSYSA-N 0 0 165.139 0.927 20 30 ACEDRN CC(C)(C)C#CCS(N)(=O)=O 300729280 344984161 /nfs/dbraw/zinc/98/41/61/344984161.db2.gz FCTIOLAQKKNWMK-UHFFFAOYSA-N 0 0 175.253 0.324 20 30 ACEDRN Cc1cc(N)nn1CC#N 300743933 344986310 /nfs/dbraw/zinc/98/63/10/344986310.db2.gz KBEQZUWLJNUSTC-UHFFFAOYSA-N 0 0 136.158 0.297 20 30 ACEDRN CC(C)(C)C#CC[C@H]([NH3+])C(N)=O 300758940 344990472 /nfs/dbraw/zinc/99/04/72/344990472.db2.gz NGFUIMADVZBYNG-ZETCQYMHSA-N 0 0 168.240 0.239 20 30 ACEDRN CC(C)(C)C#CC[C@@H]([NH3+])C(N)=O 300758936 344990585 /nfs/dbraw/zinc/99/05/85/344990585.db2.gz NGFUIMADVZBYNG-SSDOTTSWSA-N 0 0 168.240 0.239 20 30 ACEDRN CS(=O)(=O)N1CCC(S)CC1 300758846 344990736 /nfs/dbraw/zinc/99/07/36/344990736.db2.gz LHZCDSJPAMYBMA-UHFFFAOYSA-N 0 0 195.309 0.340 20 30 ACEDRN CC[C@H](C#N)SCC(=O)NC 300760834 344991081 /nfs/dbraw/zinc/99/10/81/344991081.db2.gz MJEJZFTYOFWUJZ-ZCFIWIBFSA-N 0 0 172.253 0.768 20 30 ACEDRN CC[C@@H](C#N)SCC(=O)NC 300760832 344991169 /nfs/dbraw/zinc/99/11/69/344991169.db2.gz MJEJZFTYOFWUJZ-LURJTMIESA-N 0 0 172.253 0.768 20 30 ACEDRN CSC[C@@H](C)C(=O)N(C)CC#N 300765891 344993169 /nfs/dbraw/zinc/99/31/69/344993169.db2.gz OMIMFGMUXCNGSG-SSDOTTSWSA-N 0 0 186.280 0.967 20 30 ACEDRN CSC[C@H](C)C(=O)N(C)CC#N 300765892 344993299 /nfs/dbraw/zinc/99/32/99/344993299.db2.gz OMIMFGMUXCNGSG-ZETCQYMHSA-N 0 0 186.280 0.967 20 30 ACEDRN Cc1cc(NC(=O)CC#N)nn1C 300784701 344997148 /nfs/dbraw/zinc/99/71/48/344997148.db2.gz WJHSGICWSAJPHF-UHFFFAOYSA-N 0 0 178.195 0.581 20 30 ACEDRN CNC(=O)CS[C@H](C)C#N 300809201 345000745 /nfs/dbraw/zinc/00/07/45/345000745.db2.gz KQAKIDFNZULYCE-RXMQYKEDSA-N 0 0 158.226 0.378 20 30 ACEDRN CNC(=O)CS[C@@H](C)C#N 300809202 345000775 /nfs/dbraw/zinc/00/07/75/345000775.db2.gz KQAKIDFNZULYCE-YFKPBYRVSA-N 0 0 158.226 0.378 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H]1CCOC1)C(C)C 300821116 345002270 /nfs/dbraw/zinc/00/22/70/345002270.db2.gz BBRODMSPTLIPQQ-ZJUUUORDSA-N 0 0 195.262 0.797 20 30 ACEDRN C#C[C@H](NC(=O)[C@H]1CCOC1)C(C)C 300821114 345002382 /nfs/dbraw/zinc/00/23/82/345002382.db2.gz BBRODMSPTLIPQQ-UWVGGRQHSA-N 0 0 195.262 0.797 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H]1CCOC1)C(C)C 300821113 345002450 /nfs/dbraw/zinc/00/24/50/345002450.db2.gz BBRODMSPTLIPQQ-NXEZZACHSA-N 0 0 195.262 0.797 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H]1CCOC1)C(C)C 300821115 345002581 /nfs/dbraw/zinc/00/25/81/345002581.db2.gz BBRODMSPTLIPQQ-VHSXEESVSA-N 0 0 195.262 0.797 20 30 ACEDRN N#Cc1cc(SCC(N)=O)ccn1 300838022 345004189 /nfs/dbraw/zinc/00/41/89/345004189.db2.gz QCUDDMKAGBPLLZ-UHFFFAOYSA-N 0 0 193.231 0.531 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)CCCO 300868196 345007510 /nfs/dbraw/zinc/00/75/10/345007510.db2.gz WSCHSIGRFNHXNH-MRVPVSSYSA-N 0 0 184.239 0.377 20 30 ACEDRN C[C@@H](C#N)SCC(N)=O 300866625 345007622 /nfs/dbraw/zinc/00/76/22/345007622.db2.gz WKHKOWYQTCLTLE-BYPYZUCNSA-N 0 0 144.199 0.117 20 30 ACEDRN C[C@H](C#N)SCC(N)=O 300866628 345007688 /nfs/dbraw/zinc/00/76/88/345007688.db2.gz WKHKOWYQTCLTLE-SCSAIBSYSA-N 0 0 144.199 0.117 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CCCO 300868197 345007799 /nfs/dbraw/zinc/00/77/99/345007799.db2.gz WSCHSIGRFNHXNH-QMMMGPOBSA-N 0 0 184.239 0.377 20 30 ACEDRN Cc1cc(N)nn1[C@H](C)C#N 300877287 345008114 /nfs/dbraw/zinc/00/81/14/345008114.db2.gz MAYXBLUYVNBHQR-ZCFIWIBFSA-N 0 0 150.185 0.858 20 30 ACEDRN CO[C@H]1CCN(C(=O)CC#N)[C@H](C)C1 300875296 345008146 /nfs/dbraw/zinc/00/81/46/345008146.db2.gz KOJVJNIWSSKRDP-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN Cc1cc(N)nn1[C@@H](C)C#N 300877286 345008191 /nfs/dbraw/zinc/00/81/91/345008191.db2.gz MAYXBLUYVNBHQR-LURJTMIESA-N 0 0 150.185 0.858 20 30 ACEDRN C#CCSCC(=O)NC 300872272 345008247 /nfs/dbraw/zinc/00/82/47/345008247.db2.gz XKNQLUADKOBQNX-UHFFFAOYSA-N 0 0 143.211 0.099 20 30 ACEDRN CO[C@@H]1CCN(C(=O)CC#N)[C@H](C)C1 300875303 345008280 /nfs/dbraw/zinc/00/82/80/345008280.db2.gz KOJVJNIWSSKRDP-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN CO[C@H]1CCN(C(=O)CC#N)[C@@H](C)C1 300875301 345008292 /nfs/dbraw/zinc/00/82/92/345008292.db2.gz KOJVJNIWSSKRDP-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C#C[C@H](NC(=O)C#CC)C(C)C 300879447 345008562 /nfs/dbraw/zinc/00/85/62/345008562.db2.gz IQUKOPOMENGBAR-VIFPVBQESA-N 0 0 163.220 0.784 20 30 ACEDRN C#C[C@@H](NC(=O)C#CC)C(C)C 300879446 345008700 /nfs/dbraw/zinc/00/87/00/345008700.db2.gz IQUKOPOMENGBAR-SECBINFHSA-N 0 0 163.220 0.784 20 30 ACEDRN C=CCn1nc(N)cc1C 300880094 345008784 /nfs/dbraw/zinc/00/87/84/345008784.db2.gz MQQFOBKYXOBVOI-UHFFFAOYSA-N 0 0 137.186 0.960 20 30 ACEDRN CCN(CC#N)C[C@H](O)C(C)C 300889734 345009665 /nfs/dbraw/zinc/00/96/65/345009665.db2.gz OIYSHPYDEDMOSM-VIFPVBQESA-N 0 0 170.256 0.849 20 30 ACEDRN CCN(CC#N)C[C@@H](O)C(C)C 300889730 345009733 /nfs/dbraw/zinc/00/97/33/345009733.db2.gz OIYSHPYDEDMOSM-SECBINFHSA-N 0 0 170.256 0.849 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C)n(C)n1 300892483 345009817 /nfs/dbraw/zinc/00/98/17/345009817.db2.gz URNXTTZAEVSIEW-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN CC(C)[C@H](O)CN1CCO[C@@H](C#N)C1 300903591 345011380 /nfs/dbraw/zinc/01/13/80/345011380.db2.gz QMZQSKNAUIGBRT-VHSXEESVSA-N 0 0 198.266 0.228 20 30 ACEDRN C#C[C@@H](NC(=O)NC)C(C)C 300905700 345011750 /nfs/dbraw/zinc/01/17/50/345011750.db2.gz LIRZSCNVDZXTCM-SSDOTTSWSA-N 0 0 154.213 0.573 20 30 ACEDRN C#CCNc1ccn(CC)n1 300914892 345012587 /nfs/dbraw/zinc/01/25/87/345012587.db2.gz SKUIQZNSRCIDHN-UHFFFAOYSA-N 0 0 149.197 0.948 20 30 ACEDRN CC(C)[C@H](O)CN(C)CCC#N 300926150 345013820 /nfs/dbraw/zinc/01/38/20/345013820.db2.gz VDWKDRLMMPOUIP-SECBINFHSA-N 0 0 170.256 0.849 20 30 ACEDRN C#C[C@@H](NC(=O)c1cn[nH]c1)C(C)C 300924720 345013727 /nfs/dbraw/zinc/01/37/27/345013727.db2.gz NEGMMAFNTVTPAW-SECBINFHSA-N 0 0 191.234 0.797 20 30 ACEDRN C#C[C@H](NC(=O)c1cn[nH]c1)C(C)C 300924722 345013851 /nfs/dbraw/zinc/01/38/51/345013851.db2.gz NEGMMAFNTVTPAW-VIFPVBQESA-N 0 0 191.234 0.797 20 30 ACEDRN C#CC(=O)N[C@@H](C#C)C(C)C 300931678 345014843 /nfs/dbraw/zinc/01/48/43/345014843.db2.gz NVOOYOVIGWATEY-QMMMGPOBSA-N 0 0 149.193 0.394 20 30 ACEDRN C=C[C@@H](NCCSC)C(=O)OC 300933599 345014929 /nfs/dbraw/zinc/01/49/29/345014929.db2.gz BZDWTRGVPQLCMD-SSDOTTSWSA-N 0 0 189.280 0.667 20 30 ACEDRN C#CC(=O)N[C@H](C#C)C(C)C 300931675 345014996 /nfs/dbraw/zinc/01/49/96/345014996.db2.gz NVOOYOVIGWATEY-MRVPVSSYSA-N 0 0 149.193 0.394 20 30 ACEDRN CCn1ccc(NC(=O)CC#N)n1 300936970 345015623 /nfs/dbraw/zinc/01/56/23/345015623.db2.gz XCRPWUCXXMWKBW-UHFFFAOYSA-N 0 0 178.195 0.755 20 30 ACEDRN C=C[C@H](NCCSC)C(=O)OC 300933600 345015743 /nfs/dbraw/zinc/01/57/43/345015743.db2.gz BZDWTRGVPQLCMD-ZETCQYMHSA-N 0 0 189.280 0.667 20 30 ACEDRN C=C[C@@H](N[C@@H]1CCOC1)C(=O)OC 300939358 345015942 /nfs/dbraw/zinc/01/59/42/345015942.db2.gz DDPUWABHCCTYCK-HTQZYQBOSA-N 0 0 185.223 0.093 20 30 ACEDRN C=C[C@H](N[C@H]1CCOC1)C(=O)OC 300939365 345016114 /nfs/dbraw/zinc/01/61/14/345016114.db2.gz DDPUWABHCCTYCK-YUMQZZPRSA-N 0 0 185.223 0.093 20 30 ACEDRN C=C[C@H](N[C@@H]1CCOC1)C(=O)OC 300939362 345016201 /nfs/dbraw/zinc/01/62/01/345016201.db2.gz DDPUWABHCCTYCK-SFYZADRCSA-N 0 0 185.223 0.093 20 30 ACEDRN C=C[C@@H](N[C@H]1CCOC1)C(=O)OC 300939359 345016269 /nfs/dbraw/zinc/01/62/69/345016269.db2.gz DDPUWABHCCTYCK-JGVFFNPUSA-N 0 0 185.223 0.093 20 30 ACEDRN C#C[C@@H](NS(C)(=O)=O)C(C)C 300946920 345017429 /nfs/dbraw/zinc/01/74/29/345017429.db2.gz PGYKCARPCKDSQK-SSDOTTSWSA-N 0 0 175.253 0.193 20 30 ACEDRN C#C[C@H](NS(C)(=O)=O)C(C)C 300946922 345017445 /nfs/dbraw/zinc/01/74/45/345017445.db2.gz PGYKCARPCKDSQK-ZETCQYMHSA-N 0 0 175.253 0.193 20 30 ACEDRN C#C[C@@H](NC(=O)C=C)C(C)C 300955983 345018259 /nfs/dbraw/zinc/01/82/59/345018259.db2.gz QIVKJRWKPGPIOV-MRVPVSSYSA-N 0 0 151.209 0.946 20 30 ACEDRN C#C[C@H](NC(=O)C=C)C(C)C 300955984 345018295 /nfs/dbraw/zinc/01/82/95/345018295.db2.gz QIVKJRWKPGPIOV-QMMMGPOBSA-N 0 0 151.209 0.946 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H]1CCCO1)C(C)C 300982525 345021668 /nfs/dbraw/zinc/02/16/68/345021668.db2.gz ULBFRAVOMRBRHP-ZJUUUORDSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H]1CCCO1)C(C)C 300982518 345021686 /nfs/dbraw/zinc/02/16/86/345021686.db2.gz ULBFRAVOMRBRHP-UWVGGRQHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H]1CCCO1)C(C)C 300982514 345021723 /nfs/dbraw/zinc/02/17/23/345021723.db2.gz ULBFRAVOMRBRHP-NXEZZACHSA-N 0 0 195.262 0.939 20 30 ACEDRN C#C[C@H](NC(=O)[C@H]1CCCO1)C(C)C 300982521 345021776 /nfs/dbraw/zinc/02/17/76/345021776.db2.gz ULBFRAVOMRBRHP-VHSXEESVSA-N 0 0 195.262 0.939 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CCN(C)[C@@H](C)C1 300990410 345022460 /nfs/dbraw/zinc/02/24/60/345022460.db2.gz FSNMOLQSWLQDHK-DTWKUNHWSA-N 0 0 198.266 0.262 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CCN(C)[C@H](C)C1 300990409 345022554 /nfs/dbraw/zinc/02/25/54/345022554.db2.gz FSNMOLQSWLQDHK-BDAKNGLRSA-N 0 0 198.266 0.262 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CCN(C)[C@H](C)C1 300990412 345022560 /nfs/dbraw/zinc/02/25/60/345022560.db2.gz FSNMOLQSWLQDHK-RKDXNWHRSA-N 0 0 198.266 0.262 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CCN(C)[C@@H](C)C1 300990411 345022683 /nfs/dbraw/zinc/02/26/83/345022683.db2.gz FSNMOLQSWLQDHK-IUCAKERBSA-N 0 0 198.266 0.262 20 30 ACEDRN O=C1C[C@H](S)[C@H]2CCCN12 301003386 345024472 /nfs/dbraw/zinc/02/44/72/345024472.db2.gz KWWAIUADRIHGBJ-RITPCOANSA-N 0 0 157.238 0.680 20 30 ACEDRN O=C1C[C@@H](S)[C@@H]2CCCN12 301003382 345024516 /nfs/dbraw/zinc/02/45/16/345024516.db2.gz KWWAIUADRIHGBJ-NTSWFWBYSA-N 0 0 157.238 0.680 20 30 ACEDRN O=C1C[C@H](S)[C@@H]2CCCN12 301003388 345024597 /nfs/dbraw/zinc/02/45/97/345024597.db2.gz KWWAIUADRIHGBJ-WDSKDSINSA-N 0 0 157.238 0.680 20 30 ACEDRN O=C1C[C@@H](S)[C@H]2CCCN12 301003384 345024669 /nfs/dbraw/zinc/02/46/69/345024669.db2.gz KWWAIUADRIHGBJ-PHDIDXHHSA-N 0 0 157.238 0.680 20 30 ACEDRN C=C[C@H](NCCOCC)C(=O)OC 301014955 345026329 /nfs/dbraw/zinc/02/63/29/345026329.db2.gz HTUXXYPIJKKNFD-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=C[C@@H](NCCOCC)C(=O)OC 301014951 345026451 /nfs/dbraw/zinc/02/64/51/345026451.db2.gz HTUXXYPIJKKNFD-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C#C[C@H](NC(N)=O)C(C)C 301016779 345026472 /nfs/dbraw/zinc/02/64/72/345026472.db2.gz ZUCACOYWDNAJMB-LURJTMIESA-N 0 0 140.186 0.313 20 30 ACEDRN C#C[C@@H](NC(N)=O)C(C)C 301016780 345026486 /nfs/dbraw/zinc/02/64/86/345026486.db2.gz ZUCACOYWDNAJMB-ZCFIWIBFSA-N 0 0 140.186 0.313 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(CC)CCC#N 301018105 345026973 /nfs/dbraw/zinc/02/69/73/345026973.db2.gz IOQRFZAEOLELQD-VIFPVBQESA-N 0 0 196.250 0.950 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCC[C@@H](O)C1 301019692 345026994 /nfs/dbraw/zinc/02/69/94/345026994.db2.gz JNMVNARPPJLPAF-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](C(=O)OC)N(CC)CCC#N 301018102 345027321 /nfs/dbraw/zinc/02/73/21/345027321.db2.gz IOQRFZAEOLELQD-SECBINFHSA-N 0 0 196.250 0.950 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCOCC1 301020690 345027705 /nfs/dbraw/zinc/02/77/05/345027705.db2.gz KBUIXNMMXOOJNZ-QMMMGPOBSA-N 0 0 185.223 0.046 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCOCC1 301020689 345027736 /nfs/dbraw/zinc/02/77/36/345027736.db2.gz KBUIXNMMXOOJNZ-MRVPVSSYSA-N 0 0 185.223 0.046 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCC[C@H](O)C1 301019693 345027752 /nfs/dbraw/zinc/02/77/52/345027752.db2.gz JNMVNARPPJLPAF-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCC[C@H](O)C1 301019694 345027771 /nfs/dbraw/zinc/02/77/71/345027771.db2.gz JNMVNARPPJLPAF-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](S[C@H](C)CO)C(=O)OC 301044445 345032639 /nfs/dbraw/zinc/03/26/39/345032639.db2.gz XQIGMXXQENWQBH-RQJHMYQMSA-N 0 0 190.264 0.828 20 30 ACEDRN C=C[C@@H](N[C@H](C)COC)C(=O)OC 301044487 345032688 /nfs/dbraw/zinc/03/26/88/345032688.db2.gz MNCNNJSUNDSZSS-HTQZYQBOSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@@H](SCCCO)C(=O)OC 301042323 345032694 /nfs/dbraw/zinc/03/26/94/345032694.db2.gz WWZHJEUFDMWPHR-SSDOTTSWSA-N 0 0 190.264 0.830 20 30 ACEDRN C=C[C@H](SCCCO)C(=O)OC 301042324 345032809 /nfs/dbraw/zinc/03/28/09/345032809.db2.gz WWZHJEUFDMWPHR-ZETCQYMHSA-N 0 0 190.264 0.830 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCCC1 301044301 345032846 /nfs/dbraw/zinc/03/28/46/345032846.db2.gz MHDZQUUSKWVEIF-MRVPVSSYSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C[C@@H](S[C@H](C)CO)C(=O)OC 301044444 345032884 /nfs/dbraw/zinc/03/28/84/345032884.db2.gz XQIGMXXQENWQBH-RNFRBKRXSA-N 0 0 190.264 0.828 20 30 ACEDRN C=C[C@@H](S[C@@H](C)CO)C(=O)OC 301044443 345032947 /nfs/dbraw/zinc/03/29/47/345032947.db2.gz XQIGMXXQENWQBH-NKWVEPMBSA-N 0 0 190.264 0.828 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCCC1 301044302 345032998 /nfs/dbraw/zinc/03/29/98/345032998.db2.gz MHDZQUUSKWVEIF-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN C=C[C@H](S[C@@H](C)CO)C(=O)OC 301044442 345033002 /nfs/dbraw/zinc/03/30/02/345033002.db2.gz XQIGMXXQENWQBH-BQBZGAKWSA-N 0 0 190.264 0.828 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC[C@@](C)(O)C1 301044719 345033142 /nfs/dbraw/zinc/03/31/42/345033142.db2.gz MTBRNPZNTRGRAI-PSASIEDQSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](SCCO)C(=O)OC 301046516 345033302 /nfs/dbraw/zinc/03/33/02/345033302.db2.gz YLPZZRYEGNWNIG-LURJTMIESA-N 0 0 176.237 0.440 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@](C)(O)C1 301046413 345033328 /nfs/dbraw/zinc/03/33/28/345033328.db2.gz OSNOZYJRKJTLJL-SCZZXKLOSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC[C@](C)(O)C1 301044722 345033336 /nfs/dbraw/zinc/03/33/36/345033336.db2.gz MTBRNPZNTRGRAI-WPRPVWTQSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC[C@@](C)(O)C1 301044721 345033375 /nfs/dbraw/zinc/03/33/75/345033375.db2.gz MTBRNPZNTRGRAI-WCBMZHEXSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@](C)(O)C1 301046414 345033431 /nfs/dbraw/zinc/03/34/31/345033431.db2.gz OSNOZYJRKJTLJL-WCBMZHEXSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@H](NCCCOC)C(=O)OC 301046411 345033408 /nfs/dbraw/zinc/03/34/08/345033408.db2.gz OSJHEFOCZUVQAU-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC[C@](C)(O)C1 301044720 345033448 /nfs/dbraw/zinc/03/34/48/345033448.db2.gz MTBRNPZNTRGRAI-SCZZXKLOSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](N[C@@H](C)COC)C(=O)OC 301044488 345033504 /nfs/dbraw/zinc/03/35/04/345033504.db2.gz MNCNNJSUNDSZSS-JGVFFNPUSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@H](N[C@H](C)COC)C(=O)OC 301044489 345033587 /nfs/dbraw/zinc/03/35/87/345033587.db2.gz MNCNNJSUNDSZSS-SFYZADRCSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@H](N[C@@H](C)COC)C(=O)OC 301044490 345033656 /nfs/dbraw/zinc/03/36/56/345033656.db2.gz MNCNNJSUNDSZSS-YUMQZZPRSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@@H](NCCCOC)C(=O)OC 301046410 345033678 /nfs/dbraw/zinc/03/36/78/345033678.db2.gz OSJHEFOCZUVQAU-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)CC(F)F 301048712 345033830 /nfs/dbraw/zinc/03/38/30/345033830.db2.gz QUCMLAQURNRVFU-ZCFIWIBFSA-N 0 0 193.193 0.911 20 30 ACEDRN C=C[C@@H](SCCO)C(=O)OC 301046517 345033913 /nfs/dbraw/zinc/03/39/13/345033913.db2.gz YLPZZRYEGNWNIG-ZCFIWIBFSA-N 0 0 176.237 0.440 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCC(O)CC1 301048113 345034028 /nfs/dbraw/zinc/03/40/28/345034028.db2.gz QCWJGIWBPUQEDA-VIFPVBQESA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)CC(F)F 301048711 345034074 /nfs/dbraw/zinc/03/40/74/345034074.db2.gz QUCMLAQURNRVFU-LURJTMIESA-N 0 0 193.193 0.911 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC[C@H](OC)C1 301047361 345034140 /nfs/dbraw/zinc/03/41/40/345034140.db2.gz PKQAXMJDWPDWBE-DTWKUNHWSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC[C@H](OC)C1 301047362 345034193 /nfs/dbraw/zinc/03/41/93/345034193.db2.gz PKQAXMJDWPDWBE-IUCAKERBSA-N 0 0 199.250 0.435 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCC(O)CC1 301048112 345034205 /nfs/dbraw/zinc/03/42/05/345034205.db2.gz QCWJGIWBPUQEDA-SECBINFHSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](C(=O)OC)N(CC)CCO 301051049 345034466 /nfs/dbraw/zinc/03/44/66/345034466.db2.gz TXBNNKKHTMKRPO-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)CCOC 301052940 345034640 /nfs/dbraw/zinc/03/46/40/345034640.db2.gz XEHWSIWRCOKBSB-QMMMGPOBSA-N 0 0 187.239 0.292 20 30 ACEDRN C=C[C@@H](NC[C@H](C)OC)C(=O)OC 301052822 345034494 /nfs/dbraw/zinc/03/44/94/345034494.db2.gz WXDLEWOOZRRBRG-JGVFFNPUSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@@H](NC[C@@H]1CCCO1)C(=O)OC 301050220 345034497 /nfs/dbraw/zinc/03/44/97/345034497.db2.gz SHQIKXVNCBJEHC-DTWKUNHWSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H](NC[C@H]1CCCO1)C(=O)OC 301050374 345034573 /nfs/dbraw/zinc/03/45/73/345034573.db2.gz SHQIKXVNCBJEHC-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CCCOCC1 301051905 345034574 /nfs/dbraw/zinc/03/45/74/345034574.db2.gz VBMCYDYRGDBRLS-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN C=C[C@H](Nc1ccn(C)n1)C(=O)OC 301052199 345034582 /nfs/dbraw/zinc/03/45/82/345034582.db2.gz VRJHYEFGJFQTPI-ZETCQYMHSA-N 0 0 195.222 0.560 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CCCOCC1 301051904 345034606 /nfs/dbraw/zinc/03/46/06/345034606.db2.gz VBMCYDYRGDBRLS-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C=C[C@H](NC[C@@H]1CCCO1)C(=O)OC 301050373 345034676 /nfs/dbraw/zinc/03/46/76/345034676.db2.gz SHQIKXVNCBJEHC-IUCAKERBSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC[C@@H](CO)C1 301052320 345034679 /nfs/dbraw/zinc/03/46/79/345034679.db2.gz VYDAUVMTXUCNMI-BDAKNGLRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC[C@@H](CO)C1 301052323 345034729 /nfs/dbraw/zinc/03/47/29/345034729.db2.gz VYDAUVMTXUCNMI-RKDXNWHRSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@@H](NC[C@@H](C)OC)C(=O)OC 301052821 345034751 /nfs/dbraw/zinc/03/47/51/345034751.db2.gz WXDLEWOOZRRBRG-HTQZYQBOSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@@H](Nc1cnn(C)c1)C(=O)OC 301051179 345034780 /nfs/dbraw/zinc/03/47/80/345034780.db2.gz UCSNNWZUOFZGNC-MRVPVSSYSA-N 0 0 195.222 0.560 20 30 ACEDRN C=C[C@H](NC[C@@H](C)OC)C(=O)OC 301052823 345034796 /nfs/dbraw/zinc/03/47/96/345034796.db2.gz WXDLEWOOZRRBRG-SFYZADRCSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@H](NC[C@H](C)OC)C(=O)OC 301052824 345034808 /nfs/dbraw/zinc/03/48/08/345034808.db2.gz WXDLEWOOZRRBRG-YUMQZZPRSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@@H](Nc1ccn(C)n1)C(=O)OC 301052198 345034812 /nfs/dbraw/zinc/03/48/12/345034812.db2.gz VRJHYEFGJFQTPI-SSDOTTSWSA-N 0 0 195.222 0.560 20 30 ACEDRN C=C[C@H](NC[C@H]1CCCO1)C(=O)OC 301050219 345034875 /nfs/dbraw/zinc/03/48/75/345034875.db2.gz SHQIKXVNCBJEHC-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC[C@H](CO)C1 301052322 345034890 /nfs/dbraw/zinc/03/48/90/345034890.db2.gz VYDAUVMTXUCNMI-IUCAKERBSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(CC)CCO 301051050 345034901 /nfs/dbraw/zinc/03/49/01/345034901.db2.gz TXBNNKKHTMKRPO-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC[C@H](CO)C1 301052321 345034916 /nfs/dbraw/zinc/03/49/16/345034916.db2.gz VYDAUVMTXUCNMI-DTWKUNHWSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@@H](NCC#CC)C(=O)OC 301051772 345034952 /nfs/dbraw/zinc/03/49/52/345034952.db2.gz UYYWESIOVGJFPK-MRVPVSSYSA-N 0 0 167.208 0.327 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)CCOC 301052939 345034969 /nfs/dbraw/zinc/03/49/69/345034969.db2.gz XEHWSIWRCOKBSB-MRVPVSSYSA-N 0 0 187.239 0.292 20 30 ACEDRN C=C[C@H](NCC#CC)C(=O)OC 301051773 345035001 /nfs/dbraw/zinc/03/50/01/345035001.db2.gz UYYWESIOVGJFPK-QMMMGPOBSA-N 0 0 167.208 0.327 20 30 ACEDRN C=C[C@H](Nc1cnn(C)c1)C(=O)OC 301051180 345035035 /nfs/dbraw/zinc/03/50/35/345035035.db2.gz UCSNNWZUOFZGNC-QMMMGPOBSA-N 0 0 195.222 0.560 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)C[C@H](C)C#N 301053663 345035249 /nfs/dbraw/zinc/03/52/49/345035249.db2.gz YSDXIALLAHFAQF-BDAKNGLRSA-N 0 0 196.250 0.805 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)C[C@@H](C)C#N 301053665 345035255 /nfs/dbraw/zinc/03/52/55/345035255.db2.gz YSDXIALLAHFAQF-IUCAKERBSA-N 0 0 196.250 0.805 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)C[C@H](C)C#N 301053666 345035268 /nfs/dbraw/zinc/03/52/68/345035268.db2.gz YSDXIALLAHFAQF-RKDXNWHRSA-N 0 0 196.250 0.805 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)C[C@@H](C)C#N 301053664 345035284 /nfs/dbraw/zinc/03/52/84/345035284.db2.gz YSDXIALLAHFAQF-DTWKUNHWSA-N 0 0 196.250 0.805 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCSCC1 306148308 345036707 /nfs/dbraw/zinc/03/67/07/345036707.db2.gz ATPRKVFAJPGZQS-QMMMGPOBSA-N 0 0 198.291 0.767 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCSCC1 306148307 345036903 /nfs/dbraw/zinc/03/69/03/345036903.db2.gz ATPRKVFAJPGZQS-MRVPVSSYSA-N 0 0 198.291 0.767 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@@H](C)O 306148928 345037984 /nfs/dbraw/zinc/03/79/84/345037984.db2.gz CSSLZWLIPJXAER-RNFRBKRXSA-N 0 0 170.212 0.032 20 30 ACEDRN C#CCNC(=O)C1(C)CCOCC1 306149653 345038604 /nfs/dbraw/zinc/03/86/04/345038604.db2.gz AMPZHKLEMZXUIH-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CCOC[C@@]1(C)O[C@@H]1C#N 306149820 345038858 /nfs/dbraw/zinc/03/88/58/345038858.db2.gz CAGCFZZXZCDQOU-RNFRBKRXSA-N 0 0 141.170 0.704 20 30 ACEDRN CCOC[C@]1(C)O[C@H]1C#N 306149812 345038920 /nfs/dbraw/zinc/03/89/20/345038920.db2.gz CAGCFZZXZCDQOU-BQBZGAKWSA-N 0 0 141.170 0.704 20 30 ACEDRN O=C(NO)c1c(F)ccc(O)c1F 306149686 345038995 /nfs/dbraw/zinc/03/89/95/345038995.db2.gz AOYIABVVYNMOPP-UHFFFAOYSA-N 0 0 189.117 0.789 20 30 ACEDRN CCOC[C@]1(C)O[C@@H]1C#N 306149824 345039043 /nfs/dbraw/zinc/03/90/43/345039043.db2.gz CAGCFZZXZCDQOU-RQJHMYQMSA-N 0 0 141.170 0.704 20 30 ACEDRN CCOC[C@@]1(C)O[C@H]1C#N 306149815 345039062 /nfs/dbraw/zinc/03/90/62/345039062.db2.gz CAGCFZZXZCDQOU-NKWVEPMBSA-N 0 0 141.170 0.704 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCCCO1 306150400 345039498 /nfs/dbraw/zinc/03/94/98/345039498.db2.gz GBOBFRLVPVSHGF-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCCCO1 306150961 345040304 /nfs/dbraw/zinc/04/03/04/345040304.db2.gz GBOBFRLVPVSHGF-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN N#CCn1nnc(-c2ccco2)n1 306152290 345042648 /nfs/dbraw/zinc/04/26/48/345042648.db2.gz ANJLUAKSXGPVGR-UHFFFAOYSA-N 0 0 175.151 0.457 20 30 ACEDRN N#Cc1nccn1Cc1cc[nH]n1 306152270 345042893 /nfs/dbraw/zinc/04/28/93/345042893.db2.gz AKLOXNRGRMCRJE-UHFFFAOYSA-N 0 0 173.179 0.526 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCSC1 306153473 345044349 /nfs/dbraw/zinc/04/43/49/345044349.db2.gz BLWRJJVKUPEMCV-SSDOTTSWSA-N 0 0 184.264 0.424 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCSC1 306153475 345044427 /nfs/dbraw/zinc/04/44/27/345044427.db2.gz BLWRJJVKUPEMCV-ZETCQYMHSA-N 0 0 184.264 0.424 20 30 ACEDRN C[C@@H](C#N)NC(=O)C(=O)C(C)(C)C 306154013 345044705 /nfs/dbraw/zinc/04/47/05/345044705.db2.gz BGLAPFIHMIOTNX-LURJTMIESA-N 0 0 182.223 0.630 20 30 ACEDRN Cc1cc(C)nc(C(=O)NCC#N)c1 306154353 345045529 /nfs/dbraw/zinc/04/55/29/345045529.db2.gz BJXOZWPICAOSHJ-UHFFFAOYSA-N 0 0 189.218 0.952 20 30 ACEDRN CNc1ccc(C(=O)NCC#N)cn1 306156051 345047121 /nfs/dbraw/zinc/04/71/21/345047121.db2.gz CBJLRZCSQMDEGN-UHFFFAOYSA-N 0 0 190.206 0.377 20 30 ACEDRN CC#CC(=O)N(C)CC1(O)CCC1 306155916 345047395 /nfs/dbraw/zinc/04/73/95/345047395.db2.gz KNQZECHNDIJOIK-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN O=C(CSc1ccccc1O)NO 306158240 345048216 /nfs/dbraw/zinc/04/82/16/345048216.db2.gz DXJIUQNKLXANSS-UHFFFAOYSA-N 0 0 199.231 0.990 20 30 ACEDRN CC#CC(=O)N[C@]1(CC)CCOC1 306159259 345049309 /nfs/dbraw/zinc/04/93/09/345049309.db2.gz NMSDCNWKZHLYLV-SNVBAGLBSA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)N[C@@]1(CC)CCOC1 306159251 345049316 /nfs/dbraw/zinc/04/93/16/345049316.db2.gz NMSDCNWKZHLYLV-JTQLQIEISA-N 0 0 181.235 0.695 20 30 ACEDRN C#CC(=O)Nc1ccc[nH]c1=O 306159439 345049920 /nfs/dbraw/zinc/04/99/20/345049920.db2.gz PGADHLJOHFGYFB-UHFFFAOYSA-N 0 0 162.148 0.359 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1c[nH]c(=S)[nH]1 306161148 345051677 /nfs/dbraw/zinc/05/16/77/345051677.db2.gz PTYUIYYPGJLMMQ-RXMQYKEDSA-N 0 0 195.247 0.450 20 30 ACEDRN C#C[C@H](C)NC(=O)c1c[nH]c(=S)[nH]1 306161152 345052044 /nfs/dbraw/zinc/05/20/44/345052044.db2.gz PTYUIYYPGJLMMQ-YFKPBYRVSA-N 0 0 195.247 0.450 20 30 ACEDRN CC#CCSc1n[nH]c(=O)n1CC 306160958 345052069 /nfs/dbraw/zinc/05/20/69/345052069.db2.gz GDACXIIZEAJLCV-UHFFFAOYSA-N 0 0 197.263 0.707 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1[C@@H](C)C1(F)F 306161335 345052482 /nfs/dbraw/zinc/05/24/82/345052482.db2.gz GAFXIPUHOZSBKN-JKUQZMGJSA-N 0 0 188.177 0.916 20 30 ACEDRN Cn1nnnc1SCC1(C#N)CC1 306161382 345052537 /nfs/dbraw/zinc/05/25/37/345052537.db2.gz GKIUHIBPWLEIMS-UHFFFAOYSA-N 0 0 195.251 0.606 20 30 ACEDRN N#CCNS(=O)(=O)c1ccoc1 306162309 345053582 /nfs/dbraw/zinc/05/35/82/345053582.db2.gz SJSMQXVENFLILK-UHFFFAOYSA-N 0 0 186.192 0.081 20 30 ACEDRN CC#CCNC(=O)c1c[nH]c(=S)[nH]1 306164193 345055252 /nfs/dbraw/zinc/05/52/52/345055252.db2.gz SCNCSBYPYZEMJK-UHFFFAOYSA-N 0 0 195.247 0.452 20 30 ACEDRN C[C@@H]1OCC[C@@]12O[C@@H]2C#N 306164407 345055711 /nfs/dbraw/zinc/05/57/11/345055711.db2.gz AHDNDGDHYJEBHB-RRKCRQDMSA-N 0 0 139.154 0.456 20 30 ACEDRN C[C@@H]1OCC[C@@]12O[C@H]2C#N 306164403 345055800 /nfs/dbraw/zinc/05/58/00/345055800.db2.gz AHDNDGDHYJEBHB-LYFYHCNISA-N 0 0 139.154 0.456 20 30 ACEDRN C[C@@H]1OCC[C@]12O[C@@H]2C#N 306164409 345055949 /nfs/dbraw/zinc/05/59/49/345055949.db2.gz AHDNDGDHYJEBHB-XVMARJQXSA-N 0 0 139.154 0.456 20 30 ACEDRN C[C@@H]1OCC[C@]12O[C@H]2C#N 306164395 345056113 /nfs/dbraw/zinc/05/61/13/345056113.db2.gz AHDNDGDHYJEBHB-ACZMJKKPSA-N 0 0 139.154 0.456 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)CC1 306167221 345058499 /nfs/dbraw/zinc/05/84/99/345058499.db2.gz JIVDLIQZYDJFEI-DTWKUNHWSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@H](O)CC1 306167223 345058507 /nfs/dbraw/zinc/05/85/07/345058507.db2.gz JIVDLIQZYDJFEI-IUCAKERBSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)CC1 306167219 345058616 /nfs/dbraw/zinc/05/86/16/345058616.db2.gz JIVDLIQZYDJFEI-BDAKNGLRSA-N 0 0 199.250 0.472 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CCC[C@@H](O)CC1 306167224 345058813 /nfs/dbraw/zinc/05/88/13/345058813.db2.gz JIVDLIQZYDJFEI-RKDXNWHRSA-N 0 0 199.250 0.472 20 30 ACEDRN COCCN1CC(C)(C#N)C1 306167761 345059418 /nfs/dbraw/zinc/05/94/18/345059418.db2.gz JDVRKKREFIOOBK-UHFFFAOYSA-N 0 0 154.213 0.478 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@@H](C)C1 306168753 345059693 /nfs/dbraw/zinc/05/96/93/345059693.db2.gz JLEYCLNLRIPXGR-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@H](C)C1 306168737 345059742 /nfs/dbraw/zinc/05/97/42/345059742.db2.gz JLEYCLNLRIPXGR-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@@H](C)C1 306168745 345059906 /nfs/dbraw/zinc/05/99/06/345059906.db2.gz JLEYCLNLRIPXGR-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@H](C)C1 306168760 345060108 /nfs/dbraw/zinc/06/01/08/345060108.db2.gz JLEYCLNLRIPXGR-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCC=CO1 306169700 345060983 /nfs/dbraw/zinc/06/09/83/345060983.db2.gz KBDDFWWOVKVLBP-JGVFFNPUSA-N 0 0 180.207 0.707 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCC=CO1 306169708 345061107 /nfs/dbraw/zinc/06/11/07/345061107.db2.gz KBDDFWWOVKVLBP-YUMQZZPRSA-N 0 0 180.207 0.707 20 30 ACEDRN O=CC1([C@@H]2COC[C@H]2O)CCC1 306170590 345062006 /nfs/dbraw/zinc/06/20/06/345062006.db2.gz HPKIUDQXVBPRJK-HTQZYQBOSA-N 0 0 170.208 0.363 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCCO2)CC1 306170773 345062010 /nfs/dbraw/zinc/06/20/10/345062010.db2.gz KRNVGOHYVPGEIM-SSDOTTSWSA-N 0 0 180.207 0.338 20 30 ACEDRN O=CC1([C@H]2COC[C@@H]2O)CCC1 306170593 345062015 /nfs/dbraw/zinc/06/20/15/345062015.db2.gz HPKIUDQXVBPRJK-YUMQZZPRSA-N 0 0 170.208 0.363 20 30 ACEDRN O=CC1([C@@H]2COC[C@@H]2O)CCC1 306170592 345062196 /nfs/dbraw/zinc/06/21/96/345062196.db2.gz HPKIUDQXVBPRJK-SFYZADRCSA-N 0 0 170.208 0.363 20 30 ACEDRN COC[C@]1(C=O)CCCOC1 306170574 345062197 /nfs/dbraw/zinc/06/21/97/345062197.db2.gz HLBVVOBVPAHJSJ-MRVPVSSYSA-N 0 0 158.197 0.629 20 30 ACEDRN O=CC1([C@H]2COC[C@H]2O)CCC1 306170591 345062206 /nfs/dbraw/zinc/06/22/06/345062206.db2.gz HPKIUDQXVBPRJK-JGVFFNPUSA-N 0 0 170.208 0.363 20 30 ACEDRN COC[C@@]1(C=O)CCCOC1 306170575 345062243 /nfs/dbraw/zinc/06/22/43/345062243.db2.gz HLBVVOBVPAHJSJ-QMMMGPOBSA-N 0 0 158.197 0.629 20 30 ACEDRN N#CCOC(=O)c1cc(C#N)c[nH]1 306170782 345062256 /nfs/dbraw/zinc/06/22/56/345062256.db2.gz KRVUBVKMXRAVJV-UHFFFAOYSA-N 0 0 175.147 0.567 20 30 ACEDRN C#CCC1(C=O)CC1 306170939 345062274 /nfs/dbraw/zinc/06/22/74/345062274.db2.gz QWRBLEKDBSZNSF-UHFFFAOYSA-N 0 0 108.140 0.989 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H]1C 306172692 345063793 /nfs/dbraw/zinc/06/37/93/345063793.db2.gz SZDYMEHFOIMQBK-QMMMGPOBSA-N 0 0 166.224 0.814 20 30 ACEDRN CNC(=O)N1CC[C@](F)(C#N)C1 306172413 345063898 /nfs/dbraw/zinc/06/38/98/345063898.db2.gz SOILKZRMSGHBLD-ZETCQYMHSA-N 0 0 171.175 0.263 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H]1C 306172682 345063931 /nfs/dbraw/zinc/06/39/31/345063931.db2.gz SZDYMEHFOIMQBK-MRVPVSSYSA-N 0 0 166.224 0.814 20 30 ACEDRN CNC(=O)N1CC[C@@](F)(C#N)C1 306172408 345064049 /nfs/dbraw/zinc/06/40/49/345064049.db2.gz SOILKZRMSGHBLD-SSDOTTSWSA-N 0 0 171.175 0.263 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C(C)(C)O 306173800 345064824 /nfs/dbraw/zinc/06/48/24/345064824.db2.gz BUVMPVYRUHFICG-LURJTMIESA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@H](CC#N)NC(=O)C(C)(C)O 306173803 345065096 /nfs/dbraw/zinc/06/50/96/345065096.db2.gz BUVMPVYRUHFICG-ZCFIWIBFSA-N 0 0 170.212 0.176 20 30 ACEDRN C#CCNC(=O)c1c[nH]c(C#N)c1 306174876 345065316 /nfs/dbraw/zinc/06/53/16/345065316.db2.gz MGDOLZFYGYFLPM-UHFFFAOYSA-N 0 0 173.175 0.249 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1=COCC1 306175360 345066069 /nfs/dbraw/zinc/06/60/69/345066069.db2.gz VJVHLEGKLDGDRR-SSDOTTSWSA-N 0 0 165.192 0.429 20 30 ACEDRN N#CCCN1CC[C@](O)(C2CC2)C1 306176203 345067023 /nfs/dbraw/zinc/06/70/23/345067023.db2.gz JDNSUFFPPACZFN-SNVBAGLBSA-N 0 0 180.251 0.747 20 30 ACEDRN N#CCCN1CC[C@@](O)(C2CC2)C1 306176202 345067098 /nfs/dbraw/zinc/06/70/98/345067098.db2.gz JDNSUFFPPACZFN-JTQLQIEISA-N 0 0 180.251 0.747 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCOC2)CC1 306177202 345067741 /nfs/dbraw/zinc/06/77/41/345067741.db2.gz OOJVLUBTEVFECA-SSDOTTSWSA-N 0 0 180.207 0.195 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCOC2)CC1 306177203 345067763 /nfs/dbraw/zinc/06/77/63/345067763.db2.gz OOJVLUBTEVFECA-ZETCQYMHSA-N 0 0 180.207 0.195 20 30 ACEDRN C=CC(=O)[C@@H]1NCCO[C@@H]1C 306178122 345068726 /nfs/dbraw/zinc/06/87/26/345068726.db2.gz GXLPPWHHUDBVTB-HTRCEHHLSA-N 0 0 155.197 0.118 20 30 ACEDRN C=CC(=O)[C@@H]1NCCO[C@H]1C 306178123 345068860 /nfs/dbraw/zinc/06/88/60/345068860.db2.gz GXLPPWHHUDBVTB-POYBYMJQSA-N 0 0 155.197 0.118 20 30 ACEDRN C=CC(=O)[C@H]1NCCO[C@@H]1C 306178124 345068910 /nfs/dbraw/zinc/06/89/10/345068910.db2.gz GXLPPWHHUDBVTB-SVRRBLITSA-N 0 0 155.197 0.118 20 30 ACEDRN C=CC(=O)[C@H]1NCCO[C@H]1C 306178125 345069018 /nfs/dbraw/zinc/06/90/18/345069018.db2.gz GXLPPWHHUDBVTB-XPUUQOCRSA-N 0 0 155.197 0.118 20 30 ACEDRN N#CC1(NC(=O)c2cn[nH]c2)CC1 306179746 345071607 /nfs/dbraw/zinc/07/16/07/345071607.db2.gz QZQJNWXRIRGVAP-UHFFFAOYSA-N 0 0 176.179 0.196 20 30 ACEDRN N#C[C@H]1O[C@@]12CCOC2 306183045 345074041 /nfs/dbraw/zinc/07/40/41/345074041.db2.gz ZAXJOZWRKODQGF-PHDIDXHHSA-N 0 0 125.127 0.068 20 30 ACEDRN N#CCOc1ccc(F)nc1C#N 306181238 345072329 /nfs/dbraw/zinc/07/23/29/345072329.db2.gz UBKQRVFEDUUBMQ-UHFFFAOYSA-N 0 0 177.138 0.995 20 30 ACEDRN C#CC(=O)N1CC([C@@H]2CCOC2)C1 306181196 345072374 /nfs/dbraw/zinc/07/23/74/345072374.db2.gz TUZMYSDNWHIXSE-MRVPVSSYSA-N 0 0 179.219 0.115 20 30 ACEDRN C#CC(=O)N1CC([C@H]2CCOC2)C1 306181197 345072437 /nfs/dbraw/zinc/07/24/37/345072437.db2.gz TUZMYSDNWHIXSE-QMMMGPOBSA-N 0 0 179.219 0.115 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C(C)(C)O 306181789 345072918 /nfs/dbraw/zinc/07/29/18/345072918.db2.gz RSOMZXJGYXFWHX-ZETCQYMHSA-N 0 0 169.224 0.285 20 30 ACEDRN CC[C@H](CO)Nc1cc(C#N)ncn1 306181681 345072937 /nfs/dbraw/zinc/07/29/37/345072937.db2.gz VGIKYAWVQATISI-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN N#CCN1CCCN(CC#N)CC1 306181847 345072984 /nfs/dbraw/zinc/07/29/84/345072984.db2.gz VRPOHIGBJSYVPD-UHFFFAOYSA-N 0 0 178.239 0.041 20 30 ACEDRN N#CCN1CC[C@](F)(C#N)C1 306182284 345073335 /nfs/dbraw/zinc/07/33/35/345073335.db2.gz UTWZSWNHGLLRSD-ZETCQYMHSA-N 0 0 153.160 0.448 20 30 ACEDRN N#CCN1CC[C@@](F)(C#N)C1 306182283 345073393 /nfs/dbraw/zinc/07/33/93/345073393.db2.gz UTWZSWNHGLLRSD-SSDOTTSWSA-N 0 0 153.160 0.448 20 30 ACEDRN N#C[C@@H]1O[C@@]12CCOC2 306183044 345073958 /nfs/dbraw/zinc/07/39/58/345073958.db2.gz ZAXJOZWRKODQGF-NTSWFWBYSA-N 0 0 125.127 0.068 20 30 ACEDRN C#CCNC(=O)/C=C/SC 306182853 345074087 /nfs/dbraw/zinc/07/40/87/345074087.db2.gz AGSQULBDGNTFEI-GQCTYLIASA-N 0 0 155.222 0.613 20 30 ACEDRN N#C[C@H]1O[C@]12CCOC2 306183046 345074173 /nfs/dbraw/zinc/07/41/73/345074173.db2.gz ZAXJOZWRKODQGF-RITPCOANSA-N 0 0 125.127 0.068 20 30 ACEDRN N#C[C@@H]1O[C@]12CCOC2 306183047 345074178 /nfs/dbraw/zinc/07/41/78/345074178.db2.gz ZAXJOZWRKODQGF-WDSKDSINSA-N 0 0 125.127 0.068 20 30 ACEDRN C=CCCn1c(N)nc(C#N)c1C#N 306183701 345074625 /nfs/dbraw/zinc/07/46/25/345074625.db2.gz BOHRWUTUPCXZSA-UHFFFAOYSA-N 0 0 187.206 0.785 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](C)O 306187610 345077841 /nfs/dbraw/zinc/07/78/41/345077841.db2.gz TXGJJVWMGFNEMQ-NTSWFWBYSA-N 0 0 143.186 0.058 20 30 ACEDRN C#CCNC(=O)Nc1cccnn1 306187556 345078102 /nfs/dbraw/zinc/07/81/02/345078102.db2.gz BDEDZRGZNMGGIU-UHFFFAOYSA-N 0 0 176.179 0.231 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](C)O 306187612 345078107 /nfs/dbraw/zinc/07/81/07/345078107.db2.gz TXGJJVWMGFNEMQ-PHDIDXHHSA-N 0 0 143.186 0.058 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(F)F 306187815 345078374 /nfs/dbraw/zinc/07/83/74/345078374.db2.gz OAIAHCIZMIOJHG-YFKPBYRVSA-N 0 0 161.151 0.780 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(F)F 306187814 345078394 /nfs/dbraw/zinc/07/83/94/345078394.db2.gz OAIAHCIZMIOJHG-RXMQYKEDSA-N 0 0 161.151 0.780 20 30 ACEDRN C#CC(=O)NCc1ccncc1C 306188972 345078771 /nfs/dbraw/zinc/07/87/71/345078771.db2.gz VFQDZYAIVBMKKR-UHFFFAOYSA-N 0 0 174.203 0.639 20 30 ACEDRN Cc1nsc(N2CC(C#N)C2)n1 306188926 345078966 /nfs/dbraw/zinc/07/89/66/345078966.db2.gz UXXODAXVHNIZNP-UHFFFAOYSA-N 0 0 180.236 0.806 20 30 ACEDRN CC#CC(=O)Nc1ccc[nH]c1=O 306188484 345079048 /nfs/dbraw/zinc/07/90/48/345079048.db2.gz FWFDRJXGCTURPW-UHFFFAOYSA-N 0 0 176.175 0.749 20 30 ACEDRN C#CCNC(=O)c1cc[nH]c1C 306189065 345079141 /nfs/dbraw/zinc/07/91/41/345079141.db2.gz DADDNOMVENCPIW-UHFFFAOYSA-N 0 0 162.192 0.686 20 30 ACEDRN C#CCNC(=O)NCC1CC1 306189151 345079395 /nfs/dbraw/zinc/07/93/95/345079395.db2.gz OYOJDWWGOZIYGI-UHFFFAOYSA-N 0 0 152.197 0.329 20 30 ACEDRN N#CCOC(=O)c1cc[nH]c1 306189428 345079735 /nfs/dbraw/zinc/07/97/35/345079735.db2.gz PMGHKDUIBRMMTL-UHFFFAOYSA-N 0 0 150.137 0.695 20 30 ACEDRN C#CC(=O)NCC1CCOCC1 306191526 345081171 /nfs/dbraw/zinc/08/11/71/345081171.db2.gz YBTHRFYYESZLSQ-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCNC(=O)C1(O)CCCCC1 306192623 345082377 /nfs/dbraw/zinc/08/23/77/345082377.db2.gz SGLWDBUOSCXEEC-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN N#Cc1ccc(C(=O)NO)[nH]1 306192586 345082382 /nfs/dbraw/zinc/08/23/82/345082382.db2.gz SERRUPCYXXMIEG-UHFFFAOYSA-N 0 0 151.125 0.005 20 30 ACEDRN C#CCNC(=S)N1CC[C@@H](C)C1 306192598 345082461 /nfs/dbraw/zinc/08/24/61/345082461.db2.gz ABKLQTUWVZSJJN-MRVPVSSYSA-N 0 0 182.292 0.836 20 30 ACEDRN C#CCNC(=S)N1CC[C@H](C)C1 306192601 345082511 /nfs/dbraw/zinc/08/25/11/345082511.db2.gz ABKLQTUWVZSJJN-QMMMGPOBSA-N 0 0 182.292 0.836 20 30 ACEDRN C=CCNC(=O)Nc1ccn(C)n1 306192884 345082904 /nfs/dbraw/zinc/08/29/04/345082904.db2.gz SMNYRXSOTLJMIL-UHFFFAOYSA-N 0 0 180.211 0.728 20 30 ACEDRN CC#CCN1C(=O)N[C@@H](CC)C1=O 306192868 345082983 /nfs/dbraw/zinc/08/29/83/345082983.db2.gz AKLLEHXBICOOFX-ZETCQYMHSA-N 0 0 180.207 0.340 20 30 ACEDRN O=C(NO)c1cncc(Cl)c1 306194005 345083516 /nfs/dbraw/zinc/08/35/16/345083516.db2.gz DDAAGMIVYMFTDK-UHFFFAOYSA-N 0 0 172.571 0.854 20 30 ACEDRN NC(=O)CON=C1CCCCC1 306195881 345085127 /nfs/dbraw/zinc/08/51/27/345085127.db2.gz OWGRBADNSGAWNC-UHFFFAOYSA-N 0 0 170.212 0.808 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCSC2)CC1 306196719 345086261 /nfs/dbraw/zinc/08/62/61/345086261.db2.gz WHWSBUVKKXAIAV-ZETCQYMHSA-N 0 0 196.275 0.912 20 30 ACEDRN N#CCN1CCC(O)(C(F)F)CC1 306197114 345086272 /nfs/dbraw/zinc/08/62/72/345086272.db2.gz WVZHRBQVFURULW-UHFFFAOYSA-N 0 0 190.193 0.602 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCSC2)CC1 306196717 345086326 /nfs/dbraw/zinc/08/63/26/345086326.db2.gz WHWSBUVKKXAIAV-SSDOTTSWSA-N 0 0 196.275 0.912 20 30 ACEDRN N#CCCNc1ncc(F)cn1 306199307 345087837 /nfs/dbraw/zinc/08/78/37/345087837.db2.gz ZRROVSAAXXORRD-UHFFFAOYSA-N 0 0 166.159 0.941 20 30 ACEDRN COCC[C@@]1(C)O[C@@H]1C#N 306200319 345089047 /nfs/dbraw/zinc/08/90/47/345089047.db2.gz SPGRZTYPAROMAL-RNFRBKRXSA-N 0 0 141.170 0.704 20 30 ACEDRN COCC[C@]1(C)O[C@H]1C#N 306200315 345089308 /nfs/dbraw/zinc/08/93/08/345089308.db2.gz SPGRZTYPAROMAL-BQBZGAKWSA-N 0 0 141.170 0.704 20 30 ACEDRN COCC[C@]1(C)O[C@@H]1C#N 306200322 345089433 /nfs/dbraw/zinc/08/94/33/345089433.db2.gz SPGRZTYPAROMAL-RQJHMYQMSA-N 0 0 141.170 0.704 20 30 ACEDRN COCC[C@@]1(C)O[C@H]1C#N 306200317 345089527 /nfs/dbraw/zinc/08/95/27/345089527.db2.gz SPGRZTYPAROMAL-NKWVEPMBSA-N 0 0 141.170 0.704 20 30 ACEDRN C#CCNC(=S)NC1CCC1 306201173 345089939 /nfs/dbraw/zinc/08/99/39/345089939.db2.gz VBFWJTLIZXJWKM-UHFFFAOYSA-N 0 0 168.265 0.636 20 30 ACEDRN C#CC(=O)N1CCC[C@@](C)(OC)C1 306201506 345090440 /nfs/dbraw/zinc/09/04/40/345090440.db2.gz KXIFJTXVUCMBDB-SNVBAGLBSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)N1CCC[C@](C)(OC)C1 306201505 345090581 /nfs/dbraw/zinc/09/05/81/345090581.db2.gz KXIFJTXVUCMBDB-JTQLQIEISA-N 0 0 181.235 0.647 20 30 ACEDRN CC(C)Cn1c(N)nc(C#N)c1C#N 306203709 345092874 /nfs/dbraw/zinc/09/28/74/345092874.db2.gz SBNRFUWJVXKBQK-UHFFFAOYSA-N 0 0 189.222 0.865 20 30 ACEDRN C#CC(=O)N[C@@H]1CCCOCC1 306204492 345093131 /nfs/dbraw/zinc/09/31/31/345093131.db2.gz ZSLKRHOHNNHJSQ-MRVPVSSYSA-N 0 0 167.208 0.305 20 30 ACEDRN C#CC(=O)NC1CC(F)(F)C1 306204697 345093630 /nfs/dbraw/zinc/09/36/30/345093630.db2.gz UUIITVKKODHGOR-UHFFFAOYSA-N 0 0 159.135 0.534 20 30 ACEDRN C#CC(=O)N[C@H]1CCCOCC1 306204495 345093895 /nfs/dbraw/zinc/09/38/95/345093895.db2.gz ZSLKRHOHNNHJSQ-QMMMGPOBSA-N 0 0 167.208 0.305 20 30 ACEDRN C[C@H](CCO)Nc1ccc(C#N)nn1 306204956 345094628 /nfs/dbraw/zinc/09/46/28/345094628.db2.gz FEXLTPPWYWOAEO-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN CC(C)c1n[nH]cc1C(=O)NO 306205922 345095344 /nfs/dbraw/zinc/09/53/44/345095344.db2.gz HROLECKXWAJDRL-UHFFFAOYSA-N 0 0 169.184 0.652 20 30 ACEDRN COC1CN(c2ccnc(C#N)n2)C1 306206587 345095856 /nfs/dbraw/zinc/09/58/56/345095856.db2.gz CEULOVIGFBGBEK-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC(=O)CC1 306206480 345095883 /nfs/dbraw/zinc/09/58/83/345095883.db2.gz IADWKBTYXSXWSL-SSDOTTSWSA-N 0 0 180.207 0.338 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC(=O)CC1 306206482 345096006 /nfs/dbraw/zinc/09/60/06/345096006.db2.gz IADWKBTYXSXWSL-ZETCQYMHSA-N 0 0 180.207 0.338 20 30 ACEDRN CC#CC(=O)N1CC[C@H](OC)C1 306212280 345102170 /nfs/dbraw/zinc/10/21/70/345102170.db2.gz RNZVIHWGVCVXJG-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cocn1 306212453 345102459 /nfs/dbraw/zinc/10/24/59/345102459.db2.gz VUQHDEIMUHAIPL-LURJTMIESA-N 0 0 179.179 0.707 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@@H](C)C#N 306213280 345103273 /nfs/dbraw/zinc/10/32/73/345103273.db2.gz UDKBIAGZLZGZFE-IONNQARKSA-N 0 0 179.223 0.955 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@@H](C)C#N 306213279 345103296 /nfs/dbraw/zinc/10/32/96/345103296.db2.gz UDKBIAGZLZGZFE-CBAPKCEASA-N 0 0 179.223 0.955 20 30 ACEDRN C#CCC(C)(C)C(=O)NCC#N 306213933 345104573 /nfs/dbraw/zinc/10/45/73/345104573.db2.gz LZBFMITZJLFQMO-UHFFFAOYSA-N 0 0 164.208 0.676 20 30 ACEDRN CC#CC(=O)NCc1ncc(C)o1 306214176 345104793 /nfs/dbraw/zinc/10/47/93/345104793.db2.gz WNLBQTYXKOILEU-UHFFFAOYSA-N 0 0 178.191 0.623 20 30 ACEDRN C[C@H](O)CCNc1cc(C#N)ncn1 306214452 345105040 /nfs/dbraw/zinc/10/50/40/345105040.db2.gz XFGVKTXEUXTXBB-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C#CCNC(=S)N1CC(F)C1 306215158 345106348 /nfs/dbraw/zinc/10/63/48/345106348.db2.gz OHBQPYDAKJYISI-UHFFFAOYSA-N 0 0 172.228 0.148 20 30 ACEDRN C[C@@H](CO)Nc1cccc(CC#N)n1 306216478 345107602 /nfs/dbraw/zinc/10/76/02/345107602.db2.gz JCDSFHZUTUNSGO-QMMMGPOBSA-N 0 0 191.234 0.940 20 30 ACEDRN CC#CCNC(=O)C(C)(F)F 306216407 345107520 /nfs/dbraw/zinc/10/75/20/345107520.db2.gz IZEQHASOIJEIID-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN C#CC(=O)N1CCC[C@H](OCC)C1 306216943 345108153 /nfs/dbraw/zinc/10/81/53/345108153.db2.gz JLZSBKKGQIRLIS-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](OCC)C1 306216942 345108207 /nfs/dbraw/zinc/10/82/07/345108207.db2.gz JLZSBKKGQIRLIS-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN Cc1cc(C(=O)O[C@@H](C)C#N)n[nH]1 306217737 345109517 /nfs/dbraw/zinc/10/95/17/345109517.db2.gz KGMTWUCSFMYJLG-LURJTMIESA-N 0 0 179.179 0.787 20 30 ACEDRN Cc1cc(C(=O)O[C@H](C)C#N)n[nH]1 306217739 345109653 /nfs/dbraw/zinc/10/96/53/345109653.db2.gz KGMTWUCSFMYJLG-ZCFIWIBFSA-N 0 0 179.179 0.787 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(CC)COC1 306218212 345110063 /nfs/dbraw/zinc/11/00/63/345110063.db2.gz FAHXRNFDPGITOV-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN N#Cc1ccc(C(=O)NCCF)nc1 306218183 345110092 /nfs/dbraw/zinc/11/00/92/345110092.db2.gz LKELSJVMJMBURQ-UHFFFAOYSA-N 0 0 193.181 0.653 20 30 ACEDRN O=C(CC1CCOCC1)NO 306218180 345110226 /nfs/dbraw/zinc/11/02/26/345110226.db2.gz LJDJQWRJHSEJQL-UHFFFAOYSA-N 0 0 159.185 0.309 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(CC)COC1 306218213 345110348 /nfs/dbraw/zinc/11/03/48/345110348.db2.gz FAHXRNFDPGITOV-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C(CO)C(=O)N1CCCC1 306218134 345110362 /nfs/dbraw/zinc/11/03/62/345110362.db2.gz LBTNSCYJKZETMO-UHFFFAOYSA-N 0 0 155.197 0.157 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC1(C)C 306218663 345110704 /nfs/dbraw/zinc/11/07/04/345110704.db2.gz LMVRKKMYRWXOJC-SSDOTTSWSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@H]1CCC1(C)C 306218665 345110900 /nfs/dbraw/zinc/11/09/00/345110900.db2.gz LMVRKKMYRWXOJC-ZETCQYMHSA-N 0 0 151.209 0.924 20 30 ACEDRN CC1(C)C[C@@H]1C(=O)NCC#CCO 306219927 345112637 /nfs/dbraw/zinc/11/26/37/345112637.db2.gz NOSDRJZECQEMMD-MRVPVSSYSA-N 0 0 181.235 0.144 20 30 ACEDRN Cc1ccc(C(=O)NO)nc1C 306220534 345113273 /nfs/dbraw/zinc/11/32/73/345113273.db2.gz UTSQLRKALSVBMI-UHFFFAOYSA-N 0 0 166.180 0.817 20 30 ACEDRN CC(C)(C#N)CNC(=O)C(C)(C)O 306221572 345114183 /nfs/dbraw/zinc/11/41/83/345114183.db2.gz PPQIFYNLKCSWLZ-UHFFFAOYSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H]1SCC[C@H]1NC(=O)CC#N 306221818 345114218 /nfs/dbraw/zinc/11/42/18/345114218.db2.gz VCWWYYQLPTVJRB-NKWVEPMBSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@H]1SCC[C@@H]1NC(=O)CC#N 306221820 345114277 /nfs/dbraw/zinc/11/42/77/345114277.db2.gz VCWWYYQLPTVJRB-RQJHMYQMSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@H]1SCC[C@H]1NC(=O)CC#N 306221819 345114285 /nfs/dbraw/zinc/11/42/85/345114285.db2.gz VCWWYYQLPTVJRB-RNFRBKRXSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@@H]1SCC[C@@H]1NC(=O)CC#N 306221817 345114315 /nfs/dbraw/zinc/11/43/15/345114315.db2.gz VCWWYYQLPTVJRB-BQBZGAKWSA-N 0 0 184.264 0.910 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H]2C[C@H]21 306221890 345114745 /nfs/dbraw/zinc/11/47/45/345114745.db2.gz JVCCDUQTEKTSCB-DTWKUNHWSA-N 0 0 178.235 0.814 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H]2C[C@@H]21 306221889 345114955 /nfs/dbraw/zinc/11/49/55/345114955.db2.gz JVCCDUQTEKTSCB-BDAKNGLRSA-N 0 0 178.235 0.814 20 30 ACEDRN C#C[C@@H](NC(N)=O)C(C)(C)C 306223627 345116407 /nfs/dbraw/zinc/11/64/07/345116407.db2.gz SGTMFAQJTQBXEQ-ZCFIWIBFSA-N 0 0 154.213 0.703 20 30 ACEDRN C#C[C@H](NC(N)=O)C(C)(C)C 306223626 345116411 /nfs/dbraw/zinc/11/64/11/345116411.db2.gz SGTMFAQJTQBXEQ-LURJTMIESA-N 0 0 154.213 0.703 20 30 ACEDRN N#Cc1cncnc1N[C@@H]1CCOC1 306224104 345117160 /nfs/dbraw/zinc/11/71/60/345117160.db2.gz SVJZJAKDSOTXKX-MRVPVSSYSA-N 0 0 190.206 0.549 20 30 ACEDRN N#Cc1cncnc1N[C@H]1CCOC1 306224105 345117207 /nfs/dbraw/zinc/11/72/07/345117207.db2.gz SVJZJAKDSOTXKX-QMMMGPOBSA-N 0 0 190.206 0.549 20 30 ACEDRN C[C@@H]1CCN1c1ccc(C#N)nn1 306225211 345118178 /nfs/dbraw/zinc/11/81/78/345118178.db2.gz USRVNXGNUYOTGS-SSDOTTSWSA-N 0 0 174.207 0.947 20 30 ACEDRN CSC[C@](C)(C#N)NC(C)=O 306225207 345118194 /nfs/dbraw/zinc/11/81/94/345118194.db2.gz USPDLJWMXVPXNX-ZETCQYMHSA-N 0 0 172.253 0.768 20 30 ACEDRN CSC[C@@](C)(C#N)NC(C)=O 306225205 345118362 /nfs/dbraw/zinc/11/83/62/345118362.db2.gz USPDLJWMXVPXNX-SSDOTTSWSA-N 0 0 172.253 0.768 20 30 ACEDRN C[C@H]1CCN1c1ccc(C#N)nn1 306225213 345118412 /nfs/dbraw/zinc/11/84/12/345118412.db2.gz USRVNXGNUYOTGS-ZETCQYMHSA-N 0 0 174.207 0.947 20 30 ACEDRN C#C[C@@H](C)OC(=O)c1c[nH]nc1C 306225240 345118893 /nfs/dbraw/zinc/11/88/93/345118893.db2.gz UURJHNSGCGGPLO-ZCFIWIBFSA-N 0 0 178.191 0.897 20 30 ACEDRN C#C[C@H](C)OC(=O)c1c[nH]nc1C 306225237 345119015 /nfs/dbraw/zinc/11/90/15/345119015.db2.gz UURJHNSGCGGPLO-LURJTMIESA-N 0 0 178.191 0.897 20 30 ACEDRN C[C@@H]1OCCC[C@@H]1C(=O)NCC#N 306228168 345121457 /nfs/dbraw/zinc/12/14/57/345121457.db2.gz HXYOEIGGVPSJIW-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCOC(=O)C1(C#N)CCC1 306228783 345121863 /nfs/dbraw/zinc/12/18/63/345121863.db2.gz IUGHQBYKZNYAAN-UHFFFAOYSA-N 0 0 164.164 0.747 20 30 ACEDRN N#Cc1ccc(NC2CC2)nn1 306228773 345122062 /nfs/dbraw/zinc/12/20/62/345122062.db2.gz IQTXSEDVXRBYNZ-UHFFFAOYSA-N 0 0 160.180 0.923 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=C(C)C 306229245 345122574 /nfs/dbraw/zinc/12/25/74/345122574.db2.gz YBHHOIWKKIHBQY-SSDOTTSWSA-N 0 0 180.207 0.407 20 30 ACEDRN CNC(=O)C(C#N)=C(O)C=C(C)C 306229246 345122579 /nfs/dbraw/zinc/12/25/79/345122579.db2.gz YBHHOIWKKIHBQY-ZETCQYMHSA-N 0 0 180.207 0.407 20 30 ACEDRN Cc1cc(N2CC(C#N)C2)ncn1 306229827 345122977 /nfs/dbraw/zinc/12/29/77/345122977.db2.gz JTLDBTKTLLYBSF-UHFFFAOYSA-N 0 0 174.207 0.745 20 30 ACEDRN C[C@H]1CCN(CC#N)[C@@H](C(N)=O)C1 306229725 345123174 /nfs/dbraw/zinc/12/31/74/345123174.db2.gz ISQZCVKGFJKDJX-JGVFFNPUSA-N 0 0 181.239 0.096 20 30 ACEDRN C[C@H]1CCN(CC#N)[C@H](C(N)=O)C1 306229727 345123204 /nfs/dbraw/zinc/12/32/04/345123204.db2.gz ISQZCVKGFJKDJX-YUMQZZPRSA-N 0 0 181.239 0.096 20 30 ACEDRN CC#CCNC(=O)N1CCC1 306230176 345123422 /nfs/dbraw/zinc/12/34/22/345123422.db2.gz KGMGINHKWABSMK-UHFFFAOYSA-N 0 0 152.197 0.425 20 30 ACEDRN CC(C)Cc1cc(C(=O)NO)[nH]n1 306230386 345123473 /nfs/dbraw/zinc/12/34/73/345123473.db2.gz ZMQGANBGBGLJRW-UHFFFAOYSA-N 0 0 183.211 0.727 20 30 ACEDRN CC1(C#N)CN(c2ncccn2)C1 306231150 345124740 /nfs/dbraw/zinc/12/47/40/345124740.db2.gz JPDFGKXAWZJRIB-UHFFFAOYSA-N 0 0 174.207 0.826 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1=CCCCO1 306231959 345125290 /nfs/dbraw/zinc/12/52/90/345125290.db2.gz LDALNEBFIHIHHG-ZETCQYMHSA-N 0 0 180.207 0.709 20 30 ACEDRN C[C@H]1CN(CCC#N)C[C@H]1O 306232677 345125827 /nfs/dbraw/zinc/12/58/27/345125827.db2.gz AMZVWFRWZHCEFW-JGVFFNPUSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@H]1CN(CCC#N)C[C@@H]1O 306232684 345125853 /nfs/dbraw/zinc/12/58/53/345125853.db2.gz AMZVWFRWZHCEFW-YUMQZZPRSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@@H]1CN(CCC#N)C[C@H]1O 306232673 345126017 /nfs/dbraw/zinc/12/60/17/345126017.db2.gz AMZVWFRWZHCEFW-HTQZYQBOSA-N 0 0 154.213 0.213 20 30 ACEDRN O=C(NO)[C@H]1CCCc2c[nH]nc21 306232601 345126054 /nfs/dbraw/zinc/12/60/54/345126054.db2.gz MIPDTYQHNBPJOK-LURJTMIESA-N 0 0 181.195 0.335 20 30 ACEDRN CC[C@H](F)CN1CCO[C@H](C#N)C1 306233071 345126519 /nfs/dbraw/zinc/12/65/19/345126519.db2.gz MPPAAAYNUDPBQW-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN CC[C@H](F)CN1CCO[C@@H](C#N)C1 306233080 345126569 /nfs/dbraw/zinc/12/65/69/345126569.db2.gz MPPAAAYNUDPBQW-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN OCC#CCNc1ncc(Cl)cn1 306233801 345127047 /nfs/dbraw/zinc/12/70/47/345127047.db2.gz FICLMWJOKMFEQP-UHFFFAOYSA-N 0 0 197.625 0.538 20 30 ACEDRN C#CCNC(=S)NCC1CC1 306233621 345127053 /nfs/dbraw/zinc/12/70/53/345127053.db2.gz CPDDRWZISJCAFX-UHFFFAOYSA-N 0 0 168.265 0.494 20 30 ACEDRN COC[C@]1(C#N)CCC[NH2+]C1 306233595 345127125 /nfs/dbraw/zinc/12/71/25/345127125.db2.gz DVBDEQJETPXVMF-QMMMGPOBSA-N 0 0 154.213 0.526 20 30 ACEDRN COC[C@@]1(C#N)CCC[NH2+]C1 306233594 345127157 /nfs/dbraw/zinc/12/71/57/345127157.db2.gz DVBDEQJETPXVMF-MRVPVSSYSA-N 0 0 154.213 0.526 20 30 ACEDRN CCC1(CO)CCN(CC#N)CC1 306234270 345127677 /nfs/dbraw/zinc/12/76/77/345127677.db2.gz MRAZMIQRKQJENE-UHFFFAOYSA-N 0 0 182.267 0.994 20 30 ACEDRN C#CCNC(=O)NC1CC(F)(F)C1 306235121 345128007 /nfs/dbraw/zinc/12/80/07/345128007.db2.gz ABNMOZCXUYRLRR-UHFFFAOYSA-N 0 0 188.177 0.717 20 30 ACEDRN C=C[C@H](CO)Nc1ncc(F)cn1 306236569 345129170 /nfs/dbraw/zinc/12/91/70/345129170.db2.gz HUABZIMRPDCBLF-SSDOTTSWSA-N 0 0 183.186 0.575 20 30 ACEDRN CC(C)(O)CNc1ccnc(C#N)n1 306238370 345131355 /nfs/dbraw/zinc/13/13/55/345131355.db2.gz ITUUEDWGJIBLFP-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1nc[nH]n1 306238640 345131523 /nfs/dbraw/zinc/13/15/23/345131523.db2.gz GLHFYCMOSBOCPT-UHFFFAOYSA-N 0 0 179.183 0.293 20 30 ACEDRN Cc1cn(CCO)cc1C#N 306238746 345131667 /nfs/dbraw/zinc/13/16/67/345131667.db2.gz PWHUSABDMDVWFM-UHFFFAOYSA-N 0 0 150.181 0.661 20 30 ACEDRN N#Cc1cccnc1N[C@@H]1CC[C@H]1O 306239051 345132189 /nfs/dbraw/zinc/13/21/89/345132189.db2.gz PWTRPZNDLISFNP-RKDXNWHRSA-N 0 0 189.218 0.888 20 30 ACEDRN C#CC(=O)Nc1cncnc1 306240493 345133362 /nfs/dbraw/zinc/13/33/62/345133362.db2.gz TXESHMASCPAYRG-UHFFFAOYSA-N 0 0 147.137 0.048 20 30 ACEDRN C[C@@H](O)C(=O)N[C@@H](C#N)C(C)(C)C 306241413 345133625 /nfs/dbraw/zinc/13/36/25/345133625.db2.gz VBKCMMPRXAMPEW-RQJHMYQMSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@@H](O)C(=O)N[C@H](C#N)C(C)(C)C 306241410 345133749 /nfs/dbraw/zinc/13/37/49/345133749.db2.gz VBKCMMPRXAMPEW-RNFRBKRXSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@H](O)C(=O)N[C@H](C#N)C(C)(C)C 306241407 345133759 /nfs/dbraw/zinc/13/37/59/345133759.db2.gz VBKCMMPRXAMPEW-NKWVEPMBSA-N 0 0 184.239 0.422 20 30 ACEDRN C#CCNC(=O)[C@]1(C)CCCOC1 306241087 345133810 /nfs/dbraw/zinc/13/38/10/345133810.db2.gz SCGZUAOMKVGQME-SNVBAGLBSA-N 0 0 181.235 0.553 20 30 ACEDRN C#CCNC(=O)[C@@]1(C)CCCOC1 306241084 345133821 /nfs/dbraw/zinc/13/38/21/345133821.db2.gz SCGZUAOMKVGQME-JTQLQIEISA-N 0 0 181.235 0.553 20 30 ACEDRN C[C@H](O)C(=O)N[C@@H](C#N)C(C)(C)C 306241402 345133877 /nfs/dbraw/zinc/13/38/77/345133877.db2.gz VBKCMMPRXAMPEW-BQBZGAKWSA-N 0 0 184.239 0.422 20 30 ACEDRN N#Cc1cncn(CC(F)F)c1=O 306242350 345135087 /nfs/dbraw/zinc/13/50/87/345135087.db2.gz WBBMCVXQQMGZBX-UHFFFAOYSA-N 0 0 185.133 0.380 20 30 ACEDRN COCCNc1ccnc(C#N)n1 306243431 345135536 /nfs/dbraw/zinc/13/55/36/345135536.db2.gz OMHYXFIONBRPKY-UHFFFAOYSA-N 0 0 178.195 0.407 20 30 ACEDRN CC[C@@H](CO)N(C)CC#N 306244714 345136417 /nfs/dbraw/zinc/13/64/17/345136417.db2.gz VMVHHJGUHOMONS-ZETCQYMHSA-N 0 0 142.202 0.213 20 30 ACEDRN CC[C@H](CO)N(C)CC#N 306244713 345136642 /nfs/dbraw/zinc/13/66/42/345136642.db2.gz VMVHHJGUHOMONS-SSDOTTSWSA-N 0 0 142.202 0.213 20 30 ACEDRN Cc1cn(CC(N)=O)cc1C#N 306245742 345137513 /nfs/dbraw/zinc/13/75/13/345137513.db2.gz WJKKGVPCDUQVHR-UHFFFAOYSA-N 0 0 163.180 0.154 20 30 ACEDRN C#CC(=O)N1CCOCC(F)(F)C1 306245845 345137637 /nfs/dbraw/zinc/13/76/37/345137637.db2.gz ZMFNDFBMNQITFS-UHFFFAOYSA-N 0 0 189.161 0.114 20 30 ACEDRN C=CCn1cncc(C#N)c1=O 306246970 345138766 /nfs/dbraw/zinc/13/87/66/345138766.db2.gz OTVOZEPFBFXUML-UHFFFAOYSA-N 0 0 161.164 0.301 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cocn1 306247060 345138921 /nfs/dbraw/zinc/13/89/21/345138921.db2.gz VUQHDEIMUHAIPL-ZCFIWIBFSA-N 0 0 179.179 0.707 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)NC1(C#N)CC1 306246873 345138937 /nfs/dbraw/zinc/13/89/37/345138937.db2.gz VSQUXSLLZJGGCD-RNFRBKRXSA-N 0 0 164.208 0.815 20 30 ACEDRN C=CCCN(C)S(C)(=O)=O 306249235 345140937 /nfs/dbraw/zinc/14/09/37/345140937.db2.gz ZXBDMAWXZUMVSE-UHFFFAOYSA-N 0 0 163.242 0.454 20 30 ACEDRN Cc1cc(N2CC(O)C2)cc(C#N)n1 306249501 345141708 /nfs/dbraw/zinc/14/17/08/345141708.db2.gz OEBOJBKSQCIPOD-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN C#CCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 306249860 345142006 /nfs/dbraw/zinc/14/20/06/345142006.db2.gz RHRVBSOIZVWLTP-IWSPIJDZSA-N 0 0 179.219 0.161 20 30 ACEDRN C[C@H]1C[C@@H]1C(O)=CC=O 306251947 345143540 /nfs/dbraw/zinc/14/35/40/345143540.db2.gz RNPXBZRFCRUJNL-WDSKDSINSA-N 0 0 126.155 0.801 20 30 ACEDRN CC(=O)c1cc(C(=O)NO)co1 306251738 345143778 /nfs/dbraw/zinc/14/37/78/345143778.db2.gz UFGLURPJLLYVRN-UHFFFAOYSA-N 0 0 169.136 0.601 20 30 ACEDRN C[C@@H]1C[C@@H]1C(O)=CC=O 306251946 345143817 /nfs/dbraw/zinc/14/38/17/345143817.db2.gz RNPXBZRFCRUJNL-RITPCOANSA-N 0 0 126.155 0.801 20 30 ACEDRN C[C@@H]1C[C@H]1C(O)=CC=O 306251944 345143842 /nfs/dbraw/zinc/14/38/42/345143842.db2.gz RNPXBZRFCRUJNL-PHDIDXHHSA-N 0 0 126.155 0.801 20 30 ACEDRN C[C@H]1C[C@H]1C(O)=CC=O 306251942 345143854 /nfs/dbraw/zinc/14/38/54/345143854.db2.gz RNPXBZRFCRUJNL-NTSWFWBYSA-N 0 0 126.155 0.801 20 30 ACEDRN CC[C@@H](CO)Nc1cc(C#N)ncn1 306252384 345144185 /nfs/dbraw/zinc/14/41/85/345144185.db2.gz VGIKYAWVQATISI-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@@H](CO)CNc1cc(C#N)ncn1 306252540 345144287 /nfs/dbraw/zinc/14/42/87/345144287.db2.gz HRPUHAIRGUSHCH-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN C[C@H](CO)CNc1cc(C#N)ncn1 306252541 345144472 /nfs/dbraw/zinc/14/44/72/345144472.db2.gz HRPUHAIRGUSHCH-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN O=C(NCC#CCO)c1ccco1 306255689 345147088 /nfs/dbraw/zinc/14/70/88/345147088.db2.gz XGXIFOOQEACYRU-UHFFFAOYSA-N 0 0 179.175 0.005 20 30 ACEDRN Cn1nnnc1NCC1(CC#N)CC1 306256368 345147585 /nfs/dbraw/zinc/14/75/85/345147585.db2.gz XRCSSPVKLCBLNP-UHFFFAOYSA-N 0 0 192.226 0.316 20 30 ACEDRN N#CCNC(=O)c1c[nH]c(C#N)c1 306257178 345148175 /nfs/dbraw/zinc/14/81/75/345148175.db2.gz QLCCGQNGVBHGEA-UHFFFAOYSA-N 0 0 174.163 0.140 20 30 ACEDRN C#CCN1CC[C@H](C)C[C@H]1C(N)=O 306257693 345148512 /nfs/dbraw/zinc/14/85/12/345148512.db2.gz QRDCBGLQTKQQEQ-IUCAKERBSA-N 0 0 180.251 0.205 20 30 ACEDRN CC#CC(=O)NCc1nccs1 306257713 345148547 /nfs/dbraw/zinc/14/85/47/345148547.db2.gz QUAPCRTZSRMEDY-UHFFFAOYSA-N 0 0 180.232 0.783 20 30 ACEDRN C#CCN1CC[C@@H](C)C[C@@H]1C(N)=O 306257694 345148920 /nfs/dbraw/zinc/14/89/20/345148920.db2.gz QRDCBGLQTKQQEQ-RKDXNWHRSA-N 0 0 180.251 0.205 20 30 ACEDRN C#CCN1CC[C@H](C)C[C@@H]1C(N)=O 306257692 345148991 /nfs/dbraw/zinc/14/89/91/345148991.db2.gz QRDCBGLQTKQQEQ-DTWKUNHWSA-N 0 0 180.251 0.205 20 30 ACEDRN C=C(CO)C(=O)NC1(C)CCC1 306258931 345149140 /nfs/dbraw/zinc/14/91/40/345149140.db2.gz SNHWGRGJPXAEEZ-UHFFFAOYSA-N 0 0 169.224 0.594 20 30 ACEDRN N#CCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21 306260224 345150572 /nfs/dbraw/zinc/15/05/72/345150572.db2.gz USYXJMLMQHHZTR-BWZBUEFSSA-N 0 0 180.207 0.051 20 30 ACEDRN C#CC(=O)NCC(C)(C)SC 306259940 345150547 /nfs/dbraw/zinc/15/05/47/345150547.db2.gz JQSBLHRFMBTRCZ-UHFFFAOYSA-N 0 0 171.265 0.877 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NC1(C#N)CC1 306260907 345151038 /nfs/dbraw/zinc/15/10/38/345151038.db2.gz KPSNIBNKDUUMIG-SSDOTTSWSA-N 0 0 182.223 0.176 20 30 ACEDRN C#CC(=O)N[C@]1(C)CCO[C@H]1C 306260968 345151546 /nfs/dbraw/zinc/15/15/46/345151546.db2.gz KTXHUAIAOJAOPV-IONNQARKSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)N[C@]1(C)CCO[C@@H]1C 306260969 345151569 /nfs/dbraw/zinc/15/15/69/345151569.db2.gz KTXHUAIAOJAOPV-VXNVDRBHSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)N[C@@]1(C)CCO[C@H]1C 306260967 345151671 /nfs/dbraw/zinc/15/16/71/345151671.db2.gz KTXHUAIAOJAOPV-CBAPKCEASA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)N[C@@]1(C)CCO[C@@H]1C 306260966 345151783 /nfs/dbraw/zinc/15/17/83/345151783.db2.gz KTXHUAIAOJAOPV-APPZFPTMSA-N 0 0 167.208 0.303 20 30 ACEDRN CC#CC(=O)NCCCF 306261241 345151856 /nfs/dbraw/zinc/15/18/56/345151856.db2.gz LARCVMFWAKPBNU-UHFFFAOYSA-N 0 0 143.161 0.486 20 30 ACEDRN C#CC(=O)NC[C@@]1(C)CCCO1 306263323 345153754 /nfs/dbraw/zinc/15/37/54/345153754.db2.gz YNDBPBLSTVQJKW-SECBINFHSA-N 0 0 167.208 0.305 20 30 ACEDRN C#CC(=O)NC[C@]1(C)CCCO1 306263324 345153789 /nfs/dbraw/zinc/15/37/89/345153789.db2.gz YNDBPBLSTVQJKW-VIFPVBQESA-N 0 0 167.208 0.305 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnc[nH]1 306265938 345155298 /nfs/dbraw/zinc/15/52/98/345155298.db2.gz BMNUYHZMNCTPSX-ZCFIWIBFSA-N 0 0 163.180 0.161 20 30 ACEDRN N#CCn1nnc(-c2ccsc2)n1 306265837 345155395 /nfs/dbraw/zinc/15/53/95/345155395.db2.gz FLPWROQGPKHQBA-UHFFFAOYSA-N 0 0 191.219 0.925 20 30 ACEDRN CC#CC(=O)NCC1CCOCC1 306265321 345155412 /nfs/dbraw/zinc/15/54/12/345155412.db2.gz AZRFHUAOBMCBBR-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1cnn(C)c1 306266148 345156001 /nfs/dbraw/zinc/15/60/01/345156001.db2.gz PJECXZXSENZVSN-ZETCQYMHSA-N 0 0 177.207 0.231 20 30 ACEDRN C#CC(=O)N[C@H](C)c1cnn(C)c1 306266147 345156064 /nfs/dbraw/zinc/15/60/64/345156064.db2.gz PJECXZXSENZVSN-SSDOTTSWSA-N 0 0 177.207 0.231 20 30 ACEDRN C[C@H](CO)C(C)(C)C=O 306267423 345156702 /nfs/dbraw/zinc/15/67/02/345156702.db2.gz HJPGKETWHJNZHF-ZCFIWIBFSA-N 0 0 130.187 0.840 20 30 ACEDRN C[C@@H](CO)C(C)(C)C=O 306267422 345156751 /nfs/dbraw/zinc/15/67/51/345156751.db2.gz HJPGKETWHJNZHF-LURJTMIESA-N 0 0 130.187 0.840 20 30 ACEDRN C[C@@H](CO)Nc1ncncc1C#N 306269308 345157824 /nfs/dbraw/zinc/15/78/24/345157824.db2.gz SKNNRUOFHZMYMW-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN N#Cc1cc(N[C@@H]2CCOC2)ncn1 306269583 345157903 /nfs/dbraw/zinc/15/79/03/345157903.db2.gz MHCSRYPZMSZXQZ-SSDOTTSWSA-N 0 0 190.206 0.549 20 30 ACEDRN N#Cc1cc(N[C@H]2CCOC2)ncn1 306269584 345158068 /nfs/dbraw/zinc/15/80/68/345158068.db2.gz MHCSRYPZMSZXQZ-ZETCQYMHSA-N 0 0 190.206 0.549 20 30 ACEDRN C[C@H](CO)Nc1ncncc1C#N 306269309 345158118 /nfs/dbraw/zinc/15/81/18/345158118.db2.gz SKNNRUOFHZMYMW-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN N#CC1(NC(=O)c2cnsn2)CC1 306269772 345158371 /nfs/dbraw/zinc/15/83/71/345158371.db2.gz MXPFKHLDAWJQRA-UHFFFAOYSA-N 0 0 194.219 0.324 20 30 ACEDRN Cc1nc(C(=O)NCC#N)co1 306269972 345158522 /nfs/dbraw/zinc/15/85/22/345158522.db2.gz SZFMCSBZBFBSDJ-UHFFFAOYSA-N 0 0 165.152 0.236 20 30 ACEDRN C#CCNC(=O)NCC(C)C 306270556 345159262 /nfs/dbraw/zinc/15/92/62/345159262.db2.gz UMHKZFRBTSQBCH-UHFFFAOYSA-N 0 0 154.213 0.575 20 30 ACEDRN C#CC(=O)NCc1cc(C)ncn1 306271517 345159773 /nfs/dbraw/zinc/15/97/73/345159773.db2.gz VYJFCMPCDBWENB-UHFFFAOYSA-N 0 0 175.191 0.034 20 30 ACEDRN CC[C@@H](O)Cn1cc(C#N)c(C)n1 306272438 345160252 /nfs/dbraw/zinc/16/02/52/345160252.db2.gz XKRGYHUJKLGWIW-SECBINFHSA-N 0 0 179.223 0.834 20 30 ACEDRN CC[C@H](O)Cn1cc(C#N)c(C)n1 306272439 345160455 /nfs/dbraw/zinc/16/04/55/345160455.db2.gz XKRGYHUJKLGWIW-VIFPVBQESA-N 0 0 179.223 0.834 20 30 ACEDRN CC#CCNC(=O)c1coc(C)n1 306273553 345160763 /nfs/dbraw/zinc/16/07/63/345160763.db2.gz ZOGVVLBMKLSGEB-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN C#CC(=O)NCc1csc(C)n1 306273576 345161487 /nfs/dbraw/zinc/16/14/87/345161487.db2.gz ZQJAJSDVGOIJHT-UHFFFAOYSA-N 0 0 180.232 0.701 20 30 ACEDRN O=C(NO)c1cc(C2CC2)n[nH]1 306273705 345161511 /nfs/dbraw/zinc/16/15/11/345161511.db2.gz OOAAUEBABZLBCS-UHFFFAOYSA-N 0 0 167.168 0.406 20 30 ACEDRN CC#CC(=O)N1C[C@@H](C)OC[C@@H]1C 306275527 345162830 /nfs/dbraw/zinc/16/28/30/345162830.db2.gz KSPIFCYTHFGDQJ-DTWKUNHWSA-N 0 0 181.235 0.646 20 30 ACEDRN CC#CC(=O)N1C[C@@H](C)OC[C@H]1C 306275531 345162943 /nfs/dbraw/zinc/16/29/43/345162943.db2.gz KSPIFCYTHFGDQJ-RKDXNWHRSA-N 0 0 181.235 0.646 20 30 ACEDRN CC#CC(=O)N1C[C@H](C)OC[C@H]1C 306275525 345163070 /nfs/dbraw/zinc/16/30/70/345163070.db2.gz KSPIFCYTHFGDQJ-BDAKNGLRSA-N 0 0 181.235 0.646 20 30 ACEDRN N#CCNC(=O)[C@@H]1C[C@@]12CCOC2 306276026 345163432 /nfs/dbraw/zinc/16/34/32/345163432.db2.gz DLRUQQRKWTXAGU-IONNQARKSA-N 0 0 180.207 0.053 20 30 ACEDRN N#CCNC(=O)[C@H]1C[C@@]12CCOC2 306276027 345163443 /nfs/dbraw/zinc/16/34/43/345163443.db2.gz DLRUQQRKWTXAGU-VXNVDRBHSA-N 0 0 180.207 0.053 20 30 ACEDRN C[C@H](C#N)CNC1CSC1 306276101 345163563 /nfs/dbraw/zinc/16/35/63/345163563.db2.gz GVGDWAWMNNRYNR-ZCFIWIBFSA-N 0 0 156.254 0.851 20 30 ACEDRN N#CCNC(=O)[C@@H]1C[C@]12CCOC2 306276024 345163579 /nfs/dbraw/zinc/16/35/79/345163579.db2.gz DLRUQQRKWTXAGU-CBAPKCEASA-N 0 0 180.207 0.053 20 30 ACEDRN N#CCNC(=O)[C@H]1C[C@]12CCOC2 306276023 345163594 /nfs/dbraw/zinc/16/35/94/345163594.db2.gz DLRUQQRKWTXAGU-APPZFPTMSA-N 0 0 180.207 0.053 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)n1ncc(C#N)c1N 306277217 345164106 /nfs/dbraw/zinc/16/41/06/345164106.db2.gz FMMBCBDEAUXCOA-IYSWYEEDSA-N 0 0 190.206 0.633 20 30 ACEDRN O=C(NO)c1ccnc(F)c1 306277106 345164162 /nfs/dbraw/zinc/16/41/62/345164162.db2.gz TYWUTLHAHCYIIF-UHFFFAOYSA-N 0 0 156.116 0.340 20 30 ACEDRN C[C@H](O)CNc1ccc(C#N)nn1 306277076 345164239 /nfs/dbraw/zinc/16/42/39/345164239.db2.gz MTTNBOAQGWCBSN-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@H](NC(=O)CC#N)C(C)(C)O 306277494 345164736 /nfs/dbraw/zinc/16/47/36/345164736.db2.gz FTNJDORRLHPJLW-LURJTMIESA-N 0 0 170.212 0.176 20 30 ACEDRN C=C(Cl)CNC(=S)NC 306281601 345166772 /nfs/dbraw/zinc/16/67/72/345166772.db2.gz XLSWSWDRIWEYPL-UHFFFAOYSA-N 0 0 164.661 0.833 20 30 ACEDRN Cc1nccc(NCC#CCO)n1 306285502 345169266 /nfs/dbraw/zinc/16/92/66/345169266.db2.gz CNCBPSYPLLTYBY-UHFFFAOYSA-N 0 0 177.207 0.193 20 30 ACEDRN C[C@H]1COCCCN1C(=O)CC#N 306286052 345169546 /nfs/dbraw/zinc/16/95/46/345169546.db2.gz KCWQPCWNODPMFI-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN C[C@@H]1COCCCN1C(=O)CC#N 306286050 345169580 /nfs/dbraw/zinc/16/95/80/345169580.db2.gz KCWQPCWNODPMFI-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN Cc1csc([C@H](C#N)C(N)=O)n1 306286168 345169800 /nfs/dbraw/zinc/16/98/00/345169800.db2.gz KHMQDSFAYWTGPS-RXMQYKEDSA-N 0 0 181.220 0.544 20 30 ACEDRN Cc1csc([C@@H](C#N)C(N)=O)n1 306286170 345169816 /nfs/dbraw/zinc/16/98/16/345169816.db2.gz KHMQDSFAYWTGPS-YFKPBYRVSA-N 0 0 181.220 0.544 20 30 ACEDRN COC(=O)[C@H](C)N1CC(C)(C#N)C1 306287803 345170616 /nfs/dbraw/zinc/17/06/16/345170616.db2.gz LRHYKPNBSNJLJT-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN CCn1cc(C(=O)NCC#N)cn1 306287822 345170620 /nfs/dbraw/zinc/17/06/20/345170620.db2.gz LRSUFYWBARFEDQ-UHFFFAOYSA-N 0 0 178.195 0.156 20 30 ACEDRN N#Cc1cnn(C(=O)C(F)F)c1N 306288091 345170962 /nfs/dbraw/zinc/17/09/62/345170962.db2.gz LVAROQXGVZJHBY-UHFFFAOYSA-N 0 0 186.121 0.242 20 30 ACEDRN CC#CC(=O)NC1CC=CC1 306288933 345171430 /nfs/dbraw/zinc/17/14/30/345171430.db2.gz NGXBHYYNCHLKPN-UHFFFAOYSA-N 0 0 149.193 0.845 20 30 ACEDRN C#CC(=O)Nc1cc(OC)ccn1 306290198 345172112 /nfs/dbraw/zinc/17/21/12/345172112.db2.gz OZZPQCYWIOELGR-UHFFFAOYSA-N 0 0 176.175 0.662 20 30 ACEDRN N#CCNC(=O)C1SCCS1 306290434 345172334 /nfs/dbraw/zinc/17/23/34/345172334.db2.gz PQEFBBDZBHFXNH-UHFFFAOYSA-N 0 0 188.277 0.432 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@H]1CCCOC1 306291043 345172678 /nfs/dbraw/zinc/17/26/78/345172678.db2.gz RUXFMBWJSUHTLO-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@H]1CCCOC1 306291041 345172916 /nfs/dbraw/zinc/17/29/16/345172916.db2.gz RUXFMBWJSUHTLO-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CC(=O)N[C@@H](C)[C@@H]1CCCOC1 306291042 345173078 /nfs/dbraw/zinc/17/30/78/345173078.db2.gz RUXFMBWJSUHTLO-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN N#Cc1cncnc1SCCO 306291034 345173113 /nfs/dbraw/zinc/17/31/13/345173113.db2.gz RUAIDWNJDSAYLL-UHFFFAOYSA-N 0 0 181.220 0.433 20 30 ACEDRN C=C(CO)C(=O)NC(C)(C)C 306291329 345173415 /nfs/dbraw/zinc/17/34/15/345173415.db2.gz SOFVRRNHTNNAST-UHFFFAOYSA-N 0 0 157.213 0.450 20 30 ACEDRN CC#CC(=O)N(C)c1cn[nH]c1 306291713 345173464 /nfs/dbraw/zinc/17/34/64/345173464.db2.gz TZESRCYTXCOSLI-UHFFFAOYSA-N 0 0 163.180 0.396 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C(C)(C)C#N 306291550 345173537 /nfs/dbraw/zinc/17/35/37/345173537.db2.gz SZCBRUVKBKUYIW-ZETCQYMHSA-N 0 0 179.223 0.955 20 30 ACEDRN C[C@H](CC#N)NC(=O)C(C)(C)C#N 306291549 345173644 /nfs/dbraw/zinc/17/36/44/345173644.db2.gz SZCBRUVKBKUYIW-SSDOTTSWSA-N 0 0 179.223 0.955 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H]1CCCO1 306292305 345174180 /nfs/dbraw/zinc/17/41/80/345174180.db2.gz SEUGMGKYUWDEDD-NKWVEPMBSA-N 0 0 169.180 0.621 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCCO1 306292306 345174226 /nfs/dbraw/zinc/17/42/26/345174226.db2.gz SEUGMGKYUWDEDD-RNFRBKRXSA-N 0 0 169.180 0.621 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CCCO1 306292307 345174514 /nfs/dbraw/zinc/17/45/14/345174514.db2.gz SEUGMGKYUWDEDD-RQJHMYQMSA-N 0 0 169.180 0.621 20 30 ACEDRN C[C@H]1[C@@H](S)CCS1(=O)=O 306292668 345174734 /nfs/dbraw/zinc/17/47/34/345174734.db2.gz VSVKRFRIFUYQLN-WHFBIAKZSA-N 0 0 166.267 0.492 20 30 ACEDRN C[C@@H]1[C@H](S)CCS1(=O)=O 306292666 345174769 /nfs/dbraw/zinc/17/47/69/345174769.db2.gz VSVKRFRIFUYQLN-RFZPGFLSSA-N 0 0 166.267 0.492 20 30 ACEDRN C[C@@H]1[C@@H](S)CCS1(=O)=O 306292667 345175120 /nfs/dbraw/zinc/17/51/20/345175120.db2.gz VSVKRFRIFUYQLN-UHNVWZDZSA-N 0 0 166.267 0.492 20 30 ACEDRN C[C@H]1[C@H](S)CCS1(=O)=O 306292665 345175144 /nfs/dbraw/zinc/17/51/44/345175144.db2.gz VSVKRFRIFUYQLN-CRCLSJGQSA-N 0 0 166.267 0.492 20 30 ACEDRN CC(C)(O)CNc1cc(C#N)ncn1 306297341 345178611 /nfs/dbraw/zinc/17/86/11/345178611.db2.gz NLNSJSLRRZTRNZ-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN N#CC1(NC(=O)c2cncs2)CC1 306297969 345178634 /nfs/dbraw/zinc/17/86/34/345178634.db2.gz DDEWHHRPFHCRMD-UHFFFAOYSA-N 0 0 193.231 0.929 20 30 ACEDRN N#CC1(CNC(=O)NC2CC2)CC1 306298795 345179183 /nfs/dbraw/zinc/17/91/83/345179183.db2.gz DFZKQYBAFJMKOE-UHFFFAOYSA-N 0 0 179.223 0.752 20 30 ACEDRN Cc1[nH]nc(NC(=O)CC#N)c1C 306300451 345181219 /nfs/dbraw/zinc/18/12/19/345181219.db2.gz YSYJWCPGZBMXBB-UHFFFAOYSA-N 0 0 178.195 0.879 20 30 ACEDRN Cc1cc(N(C)CCO)cc(C#N)n1 306301469 345181451 /nfs/dbraw/zinc/18/14/51/345181451.db2.gz MHXDYIHJDRLMCB-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN CC#CC(=O)N[C@H]1CCO[C@H](C)C1 306302922 345182979 /nfs/dbraw/zinc/18/29/79/345182979.db2.gz AQZMSEYUXHBHBO-BDAKNGLRSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCO[C@H](C)C1 306302925 345182987 /nfs/dbraw/zinc/18/29/87/345182987.db2.gz AQZMSEYUXHBHBO-RKDXNWHRSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCO[C@@H](C)C1 306302923 345183006 /nfs/dbraw/zinc/18/30/06/345183006.db2.gz AQZMSEYUXHBHBO-DTWKUNHWSA-N 0 0 181.235 0.693 20 30 ACEDRN O=C[C@]1(CCO)CCCOC1 306304894 345184909 /nfs/dbraw/zinc/18/49/09/345184909.db2.gz KZGJISDULPZZPY-MRVPVSSYSA-N 0 0 158.197 0.365 20 30 ACEDRN O=C[C@@]1(CCO)CCCOC1 306304897 345184923 /nfs/dbraw/zinc/18/49/23/345184923.db2.gz KZGJISDULPZZPY-QMMMGPOBSA-N 0 0 158.197 0.365 20 30 ACEDRN C[C@@H](CO)Cn1cc(C#N)ccc1=O 306305736 345185318 /nfs/dbraw/zinc/18/53/18/345185318.db2.gz JGGVSPNBDQRAMZ-MRVPVSSYSA-N 0 0 192.218 0.348 20 30 ACEDRN C[C@H](CO)Cn1cc(C#N)ccc1=O 306305737 345185335 /nfs/dbraw/zinc/18/53/35/345185335.db2.gz JGGVSPNBDQRAMZ-QMMMGPOBSA-N 0 0 192.218 0.348 20 30 ACEDRN N#CC1(NC(=O)c2ccc[nH]2)CC1 306305468 345185390 /nfs/dbraw/zinc/18/53/90/345185390.db2.gz DBNLUWBSROPXOZ-UHFFFAOYSA-N 0 0 175.191 0.801 20 30 ACEDRN Cc1ccnc(NCC#CCO)n1 306306764 345186774 /nfs/dbraw/zinc/18/67/74/345186774.db2.gz JJQHITIFQHKPTF-UHFFFAOYSA-N 0 0 177.207 0.193 20 30 ACEDRN N#Cc1nccc(NC2CC2)n1 306308355 345187924 /nfs/dbraw/zinc/18/79/24/345187924.db2.gz WUFNRINWBXTPPM-UHFFFAOYSA-N 0 0 160.180 0.923 20 30 ACEDRN Cc1nc(C)c(C(=O)OCC#N)o1 306312427 345191308 /nfs/dbraw/zinc/19/13/08/345191308.db2.gz NKZFHMRYDYICDU-UHFFFAOYSA-N 0 0 180.163 0.972 20 30 ACEDRN CC(=O)N1CC[C@@](F)(C#N)C1 306313028 345191795 /nfs/dbraw/zinc/19/17/95/345191795.db2.gz XCPGGURTMSDRKQ-SSDOTTSWSA-N 0 0 156.160 0.470 20 30 ACEDRN CC(=O)N1CC[C@](F)(C#N)C1 306313029 345192022 /nfs/dbraw/zinc/19/20/22/345192022.db2.gz XCPGGURTMSDRKQ-ZETCQYMHSA-N 0 0 156.160 0.470 20 30 ACEDRN C#CC(=O)NCCSC 306314874 345193759 /nfs/dbraw/zinc/19/37/59/345193759.db2.gz OPZWTJTWYGJRDS-UHFFFAOYSA-N 0 0 143.211 0.099 20 30 ACEDRN C#CCNC(=O)c1ccnnc1C 306315534 345194055 /nfs/dbraw/zinc/19/40/55/345194055.db2.gz PZJFZBGCTPAWKK-UHFFFAOYSA-N 0 0 175.191 0.148 20 30 ACEDRN O=C(NO)c1ccnc(C2CC2)n1 306318333 345196330 /nfs/dbraw/zinc/19/63/30/345196330.db2.gz BEHOPGDWGGDGJP-UHFFFAOYSA-N 0 0 179.179 0.473 20 30 ACEDRN C[C@@H](C#N)NC(=O)C(C)(C)F 306318916 345197121 /nfs/dbraw/zinc/19/71/21/345197121.db2.gz VIOFCNWAOOBYSP-YFKPBYRVSA-N 0 0 158.176 0.763 20 30 ACEDRN N#Cc1nccc(N2CCC2)n1 306321279 345198884 /nfs/dbraw/zinc/19/88/84/345198884.db2.gz BTIGVKBAQQTTIP-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC#N 306322356 345199905 /nfs/dbraw/zinc/19/99/05/345199905.db2.gz JVGMISMCFPMTNP-LURJTMIESA-N 0 0 151.169 0.176 20 30 ACEDRN C#CCCSc1c[nH]nn1 306322392 345200339 /nfs/dbraw/zinc/20/03/39/345200339.db2.gz JWXRDVHSXITHQV-UHFFFAOYSA-N 0 0 153.210 0.920 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC#N 306322357 345200448 /nfs/dbraw/zinc/20/04/48/345200448.db2.gz JVGMISMCFPMTNP-ZCFIWIBFSA-N 0 0 151.169 0.176 20 30 ACEDRN CC#CC(=O)N1CCO[C@H](C)[C@@H]1C 306323229 345200730 /nfs/dbraw/zinc/20/07/30/345200730.db2.gz ZNOYQHLSBCNPDC-DTWKUNHWSA-N 0 0 181.235 0.646 20 30 ACEDRN CC#CC(=O)N1CC(OC(F)F)C1 306322803 345200820 /nfs/dbraw/zinc/20/08/20/345200820.db2.gz UVNBBUJYANPABF-UHFFFAOYSA-N 0 0 189.161 0.460 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H](C)[C@@H]1C 306323231 345200824 /nfs/dbraw/zinc/20/08/24/345200824.db2.gz ZNOYQHLSBCNPDC-IUCAKERBSA-N 0 0 181.235 0.646 20 30 ACEDRN N#CCC(=O)NCc1ncccn1 306323175 345200951 /nfs/dbraw/zinc/20/09/51/345200951.db2.gz ZGUVZQGGWIVOLI-UHFFFAOYSA-N 0 0 176.179 0.006 20 30 ACEDRN Cc1ccn(CCO)c(=O)c1C#N 306323245 345200958 /nfs/dbraw/zinc/20/09/58/345200958.db2.gz ZPMNPNLKZUACFV-UHFFFAOYSA-N 0 0 178.191 0.021 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H](C)[C@H]1C 306323227 345200977 /nfs/dbraw/zinc/20/09/77/345200977.db2.gz ZNOYQHLSBCNPDC-BDAKNGLRSA-N 0 0 181.235 0.646 20 30 ACEDRN CC#CC(=O)N1CCO[C@H](C)[C@H]1C 306323233 345201105 /nfs/dbraw/zinc/20/11/05/345201105.db2.gz ZNOYQHLSBCNPDC-RKDXNWHRSA-N 0 0 181.235 0.646 20 30 ACEDRN C[C@H](O)CCNc1ccnc(C#N)n1 306323410 345201406 /nfs/dbraw/zinc/20/14/06/345201406.db2.gz FMPFWVSICMDXFF-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN N#CC1(C(=O)N2CCC2)CCC1 306324198 345201778 /nfs/dbraw/zinc/20/17/78/345201778.db2.gz FXOKCNRSOHAZDT-UHFFFAOYSA-N 0 0 164.208 0.913 20 30 ACEDRN C=C(Cl)CNC(=O)[C@H](C)O 306324697 345202092 /nfs/dbraw/zinc/20/20/92/345202092.db2.gz KWYWJOGRIGDZKJ-YFKPBYRVSA-N 0 0 163.604 0.236 20 30 ACEDRN C=CCn1c(C)c(N)ccc1=O 306324763 345202124 /nfs/dbraw/zinc/20/21/24/345202124.db2.gz LDTYCTXLAZJMDP-UHFFFAOYSA-N 0 0 164.208 0.925 20 30 ACEDRN C=C(Cl)CNC(=O)[C@@H](C)O 306324696 345202150 /nfs/dbraw/zinc/20/21/50/345202150.db2.gz KWYWJOGRIGDZKJ-RXMQYKEDSA-N 0 0 163.604 0.236 20 30 ACEDRN C[C@H](CO)Sc1ncncc1C#N 306325849 345203231 /nfs/dbraw/zinc/20/32/31/345203231.db2.gz OOJLYZVSURVNSZ-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC(C)(C)O 306326138 345203330 /nfs/dbraw/zinc/20/33/30/345203330.db2.gz LYMBPFXLYUVGGO-LURJTMIESA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@@H](CO)Sc1ncncc1C#N 306325848 345203340 /nfs/dbraw/zinc/20/33/40/345203340.db2.gz OOJLYZVSURVNSZ-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN CC(C)(C)c1nnnn1CCC#N 306326272 345203525 /nfs/dbraw/zinc/20/35/25/345203525.db2.gz MBFYHSOYCHFQJC-UHFFFAOYSA-N 0 0 179.227 0.884 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)N[C@@H](C)C#N 306327002 345203904 /nfs/dbraw/zinc/20/39/04/345203904.db2.gz MODIOZNCHKWCFH-IONNQARKSA-N 0 0 184.239 0.422 20 30 ACEDRN CC(C)(CO)Nc1ccc(C#N)nn1 306327030 345204019 /nfs/dbraw/zinc/20/40/19/345204019.db2.gz MQXYKAOUCMOEPC-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)N[C@@H](C)C#N 306327001 345204217 /nfs/dbraw/zinc/20/42/17/345204217.db2.gz MODIOZNCHKWCFH-CBAPKCEASA-N 0 0 184.239 0.422 20 30 ACEDRN CCCS(=O)(=O)N1CC(C#N)C1 306326952 345204424 /nfs/dbraw/zinc/20/44/24/345204424.db2.gz MKMKXVCRZWYPST-UHFFFAOYSA-N 0 0 188.252 0.182 20 30 ACEDRN N#CCCNc1ccc(C#N)nn1 306327642 345204873 /nfs/dbraw/zinc/20/48/73/345204873.db2.gz MZMJBJYOJWSIBV-UHFFFAOYSA-N 0 0 173.179 0.674 20 30 ACEDRN CC#CCNC(=O)Nc1ccon1 306327888 345205465 /nfs/dbraw/zinc/20/54/65/345205465.db2.gz APVYTKAIWGGRCB-UHFFFAOYSA-N 0 0 179.179 0.819 20 30 ACEDRN C[C@H](O)C(=O)N(C)C1(C#N)CCC1 306329924 345206667 /nfs/dbraw/zinc/20/66/67/345206667.db2.gz BXNJEBISFGDATE-ZETCQYMHSA-N 0 0 182.223 0.272 20 30 ACEDRN CC#CCn1nc(SC)[n-]c1=O 306329237 345206847 /nfs/dbraw/zinc/20/68/47/345206847.db2.gz OKQINFWDDGMPGG-UHFFFAOYSA-N 0 0 183.236 0.317 20 30 ACEDRN CC#CCN1C(=O)[C@H](C)NC1=S 306330231 345207377 /nfs/dbraw/zinc/20/73/77/345207377.db2.gz BLVKOJDIDSORDW-LURJTMIESA-N 0 0 182.248 0.115 20 30 ACEDRN N#CCNC(=O)c1ccc(C#N)s1 306329995 345207352 /nfs/dbraw/zinc/20/73/52/345207352.db2.gz BGHBTSJWBFXPHP-UHFFFAOYSA-N 0 0 191.215 0.873 20 30 ACEDRN CC#CCN1C(=O)[C@@H](C)NC1=S 306330236 345207454 /nfs/dbraw/zinc/20/74/54/345207454.db2.gz BLVKOJDIDSORDW-ZCFIWIBFSA-N 0 0 182.248 0.115 20 30 ACEDRN CC#CCNC(=O)c1cncs1 306332509 345209422 /nfs/dbraw/zinc/20/94/22/345209422.db2.gz QKFQBBICXVFUBP-UHFFFAOYSA-N 0 0 180.232 0.896 20 30 ACEDRN C[C@H](CO)Sc1ccnc(C#N)n1 306333711 345210042 /nfs/dbraw/zinc/21/00/42/345210042.db2.gz DTGWLNJJVOIXHE-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](CO)Sc1ccnc(C#N)n1 306333709 345210122 /nfs/dbraw/zinc/21/01/22/345210122.db2.gz DTGWLNJJVOIXHE-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C#CCNC(=S)Nc1cnn(C)c1 306334213 345210789 /nfs/dbraw/zinc/21/07/89/345210789.db2.gz FVADCJRQJNGZNJ-UHFFFAOYSA-N 0 0 194.263 0.340 20 30 ACEDRN N#Cc1nccc(N[C@@H]2CCOC2)n1 306335318 345211179 /nfs/dbraw/zinc/21/11/79/345211179.db2.gz GOALWRCWJPKWGY-SSDOTTSWSA-N 0 0 190.206 0.549 20 30 ACEDRN CCOc1cc(C(=O)NO)ccn1 306334675 345211302 /nfs/dbraw/zinc/21/13/02/345211302.db2.gz IZHOFDRZISYLAT-UHFFFAOYSA-N 0 0 182.179 0.599 20 30 ACEDRN N#Cc1cncn(CC2CC2)c1=O 306337433 345213204 /nfs/dbraw/zinc/21/32/04/345213204.db2.gz HODZPSMEFMKIJI-UHFFFAOYSA-N 0 0 175.191 0.525 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@H](C)O 306343389 345217133 /nfs/dbraw/zinc/21/71/33/345217133.db2.gz CSSLZWLIPJXAER-NKWVEPMBSA-N 0 0 170.212 0.032 20 30 ACEDRN N#CC1(NC(=O)c2csnn2)CC1 306343618 345217930 /nfs/dbraw/zinc/21/79/30/345217930.db2.gz NNEYTNWHZAORGE-UHFFFAOYSA-N 0 0 194.219 0.324 20 30 ACEDRN CNC(=O)Cn1ccc(C#N)c1 306344709 345218678 /nfs/dbraw/zinc/21/86/78/345218678.db2.gz OKEXUNOOTKBWDA-UHFFFAOYSA-N 0 0 163.180 0.106 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@H](C)O 306344763 345218707 /nfs/dbraw/zinc/21/87/07/345218707.db2.gz CSSLZWLIPJXAER-BQBZGAKWSA-N 0 0 170.212 0.032 20 30 ACEDRN CC1(C)COC[C@]12O[C@@H]2C#N 306345594 345219517 /nfs/dbraw/zinc/21/95/17/345219517.db2.gz OKVVZOABEVWGIG-HTRCEHHLSA-N 0 0 153.181 0.704 20 30 ACEDRN CC1(C)COC[C@]12O[C@H]2C#N 306345596 345219534 /nfs/dbraw/zinc/21/95/34/345219534.db2.gz OKVVZOABEVWGIG-POYBYMJQSA-N 0 0 153.181 0.704 20 30 ACEDRN CC1(C)COC[C@@]12O[C@@H]2C#N 306345597 345219577 /nfs/dbraw/zinc/21/95/77/345219577.db2.gz OKVVZOABEVWGIG-SVRRBLITSA-N 0 0 153.181 0.704 20 30 ACEDRN CC1(C)COC[C@@]12O[C@H]2C#N 306345598 345219648 /nfs/dbraw/zinc/21/96/48/345219648.db2.gz OKVVZOABEVWGIG-XPUUQOCRSA-N 0 0 153.181 0.704 20 30 ACEDRN N#CCN1CCOC[C@@]12CCOC2 306346184 345219934 /nfs/dbraw/zinc/21/99/34/345219934.db2.gz QNQRECHIRIWTDL-VIFPVBQESA-N 0 0 182.223 0.001 20 30 ACEDRN N#CCN1CCOC[C@]12CCOC2 306346183 345220134 /nfs/dbraw/zinc/22/01/34/345220134.db2.gz QNQRECHIRIWTDL-SECBINFHSA-N 0 0 182.223 0.001 20 30 ACEDRN C#CC(=O)N[C@H](CC)CC#N 306346521 345220155 /nfs/dbraw/zinc/22/01/55/345220155.db2.gz FWDXUVOYJNJFGJ-SSDOTTSWSA-N 0 0 150.181 0.428 20 30 ACEDRN C#CCNC(=O)c1ccc(C#N)s1 306345950 345220172 /nfs/dbraw/zinc/22/01/72/345220172.db2.gz FHDAKXRXFHVMKZ-UHFFFAOYSA-N 0 0 190.227 0.983 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@@H]1CC[C@H]1O 306346782 345220694 /nfs/dbraw/zinc/22/06/94/345220694.db2.gz RLSHRNDUFWGSJS-RNFRBKRXSA-N 0 0 182.223 0.176 20 30 ACEDRN C#CC(=O)N[C@@H](CC)CC#N 306346524 345220806 /nfs/dbraw/zinc/22/08/06/345220806.db2.gz FWDXUVOYJNJFGJ-ZETCQYMHSA-N 0 0 150.181 0.428 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCSC1 306347329 345221198 /nfs/dbraw/zinc/22/11/98/345221198.db2.gz RXZWAXKQYUOPQY-QMMMGPOBSA-N 0 0 183.276 0.879 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCSC1 306347328 345221539 /nfs/dbraw/zinc/22/15/39/345221539.db2.gz RXZWAXKQYUOPQY-MRVPVSSYSA-N 0 0 183.276 0.879 20 30 ACEDRN N#CCC(=O)N1CC[C@](F)(C#N)C1 306348849 345222429 /nfs/dbraw/zinc/22/24/29/345222429.db2.gz UKLCUOBSPSHICG-QMMMGPOBSA-N 0 0 181.170 0.364 20 30 ACEDRN Cc1cc(NCC#CCO)ncn1 306350747 345223783 /nfs/dbraw/zinc/22/37/83/345223783.db2.gz MVKVCVJFVDHCDI-UHFFFAOYSA-N 0 0 177.207 0.193 20 30 ACEDRN CC1(C)CN(C(=O)CC#N)C1 306350833 345224125 /nfs/dbraw/zinc/22/41/25/345224125.db2.gz WPCASDHOXCLKFR-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN N#CCC1(Cn2ccncc2=O)CC1 306352929 345225601 /nfs/dbraw/zinc/22/56/01/345225601.db2.gz PMGUHSOCFMNCKQ-UHFFFAOYSA-N 0 0 189.218 0.937 20 30 ACEDRN C[C@H]1CC[C@@](C=O)(CO)C1 306354949 345226938 /nfs/dbraw/zinc/22/69/38/345226938.db2.gz HVZCAALAVSFJAB-JGVFFNPUSA-N 0 0 142.198 0.984 20 30 ACEDRN C[C@H]1CC[C@](C=O)(CO)C1 306354951 345227075 /nfs/dbraw/zinc/22/70/75/345227075.db2.gz HVZCAALAVSFJAB-YUMQZZPRSA-N 0 0 142.198 0.984 20 30 ACEDRN C[C@@H]1CC[C@@](C=O)(CO)C1 306354948 345227186 /nfs/dbraw/zinc/22/71/86/345227186.db2.gz HVZCAALAVSFJAB-HTQZYQBOSA-N 0 0 142.198 0.984 20 30 ACEDRN C[C@@H]1CC[C@](C=O)(CO)C1 306354950 345227234 /nfs/dbraw/zinc/22/72/34/345227234.db2.gz HVZCAALAVSFJAB-SFYZADRCSA-N 0 0 142.198 0.984 20 30 ACEDRN N#CC1(NC(=O)C2=COCC2)CC1 306355415 345227262 /nfs/dbraw/zinc/22/72/62/345227262.db2.gz JKIBFRJHUGKULA-UHFFFAOYSA-N 0 0 178.191 0.463 20 30 ACEDRN C#CC(=O)NC[C@H]1CCOC[C@H]1C 306356409 345227531 /nfs/dbraw/zinc/22/75/31/345227531.db2.gz KIFCECKMYUTDEP-RKDXNWHRSA-N 0 0 181.235 0.408 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCOC[C@@H]1C 306356408 345227557 /nfs/dbraw/zinc/22/75/57/345227557.db2.gz KIFCECKMYUTDEP-IUCAKERBSA-N 0 0 181.235 0.408 20 30 ACEDRN C#CC(=O)NC[C@H]1CCOC[C@@H]1C 306356407 345227594 /nfs/dbraw/zinc/22/75/94/345227594.db2.gz KIFCECKMYUTDEP-DTWKUNHWSA-N 0 0 181.235 0.408 20 30 ACEDRN CCC[C@@H]1C[C@H]1C(=O)NO 306356390 345227595 /nfs/dbraw/zinc/22/75/95/345227595.db2.gz KGLSWYHERHZMBE-PHDIDXHHSA-N 0 0 143.186 0.928 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCOC[C@H]1C 306356406 345227701 /nfs/dbraw/zinc/22/77/01/345227701.db2.gz KIFCECKMYUTDEP-BDAKNGLRSA-N 0 0 181.235 0.408 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCCO2)CC1 306358766 345229818 /nfs/dbraw/zinc/22/98/18/345229818.db2.gz KRNVGOHYVPGEIM-ZETCQYMHSA-N 0 0 180.207 0.338 20 30 ACEDRN N#Cc1ccc(CC(=O)NO)cc1 306359390 345230183 /nfs/dbraw/zinc/23/01/83/345230183.db2.gz CCLFRXSKQSKLCU-UHFFFAOYSA-N 0 0 176.175 0.606 20 30 ACEDRN C[C@H](CO)Sc1cc(C#N)ncn1 306360188 345230676 /nfs/dbraw/zinc/23/06/76/345230676.db2.gz LVXAXNZHOMWLLT-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](CO)Sc1cc(C#N)ncn1 306360187 345230835 /nfs/dbraw/zinc/23/08/35/345230835.db2.gz LVXAXNZHOMWLLT-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C=CCOCC(=O)NCC 306361057 345231398 /nfs/dbraw/zinc/23/13/98/345231398.db2.gz NZKTVAFZNAOQOU-UHFFFAOYSA-N 0 0 143.186 0.325 20 30 ACEDRN CONC(=O)c1cnccc1C#N 306361664 345231831 /nfs/dbraw/zinc/23/18/31/345231831.db2.gz QANLTGUKFCCSCL-UHFFFAOYSA-N 0 0 177.163 0.244 20 30 ACEDRN C#CCNC(=O)c1cc(C#N)cs1 306362065 345231949 /nfs/dbraw/zinc/23/19/49/345231949.db2.gz REEPNEUVYXYHEL-UHFFFAOYSA-N 0 0 190.227 0.983 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cocn1 306363793 345233632 /nfs/dbraw/zinc/23/36/32/345233632.db2.gz ZFZRDVMZVMUCGJ-LURJTMIESA-N 0 0 179.179 0.707 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cocn1 306363794 345233907 /nfs/dbraw/zinc/23/39/07/345233907.db2.gz ZFZRDVMZVMUCGJ-ZCFIWIBFSA-N 0 0 179.179 0.707 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cnsn1 306363838 345233936 /nfs/dbraw/zinc/23/39/36/345233936.db2.gz ZKXSBJMNNOXFSA-BYPYZUCNSA-N 0 0 182.208 0.180 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1=CCOCC1 306364632 345234408 /nfs/dbraw/zinc/23/44/08/345234408.db2.gz DWDWIMIKXHTNHQ-ZETCQYMHSA-N 0 0 180.207 0.361 20 30 ACEDRN C#CCNC(=O)c1ccn(C)c1 306365474 345235070 /nfs/dbraw/zinc/23/50/70/345235070.db2.gz GDUJCWLFJYBQPP-UHFFFAOYSA-N 0 0 162.192 0.388 20 30 ACEDRN CC[C@H](C#N)NC(=O)C(C)(C)O 306365320 345235293 /nfs/dbraw/zinc/23/52/93/345235293.db2.gz GSHJKAWINOFUKY-ZCFIWIBFSA-N 0 0 170.212 0.176 20 30 ACEDRN CC(=O)c1c[nH]c(C(=O)NO)c1 306365865 345235640 /nfs/dbraw/zinc/23/56/40/345235640.db2.gz AUQJNHATRYOGIT-UHFFFAOYSA-N 0 0 168.152 0.336 20 30 ACEDRN CC(C)[C@H](O)C(=O)N[C@@H](C)C#N 306365686 345235651 /nfs/dbraw/zinc/23/56/51/345235651.db2.gz FEQDVJSJPJKEGA-BQBZGAKWSA-N 0 0 170.212 0.032 20 30 ACEDRN CC(C)c1ncc(C(=O)NO)[nH]1 306365666 345235687 /nfs/dbraw/zinc/23/56/87/345235687.db2.gz FCIMFOPJRXZTRQ-UHFFFAOYSA-N 0 0 169.184 0.652 20 30 ACEDRN C[C@@H](C#N)CNc1cc(C#N)ncn1 306366646 345236070 /nfs/dbraw/zinc/23/60/70/345236070.db2.gz CPJMRLNVSMSLDG-ZETCQYMHSA-N 0 0 187.206 0.920 20 30 ACEDRN C[C@H](C#N)CNc1cc(C#N)ncn1 306366644 345236292 /nfs/dbraw/zinc/23/62/92/345236292.db2.gz CPJMRLNVSMSLDG-SSDOTTSWSA-N 0 0 187.206 0.920 20 30 ACEDRN CC[C@H](CO)Nc1ncncc1C#N 306367207 345236645 /nfs/dbraw/zinc/23/66/45/345236645.db2.gz ITFNGPHJPHWSQP-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@@H](CO)Nc1ncncc1C#N 306367208 345236829 /nfs/dbraw/zinc/23/68/29/345236829.db2.gz ITFNGPHJPHWSQP-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN COC[C@]1(C=O)CCOC1 306368643 345237910 /nfs/dbraw/zinc/23/79/10/345237910.db2.gz IVXGSXKFJMFGAV-SSDOTTSWSA-N 0 0 144.170 0.238 20 30 ACEDRN CC#CC(=O)NCCSC 306369458 345238288 /nfs/dbraw/zinc/23/82/88/345238288.db2.gz LMFRQISQXRMYLX-UHFFFAOYSA-N 0 0 157.238 0.489 20 30 ACEDRN COC[C@@]1(C=O)CCOC1 306369300 345238422 /nfs/dbraw/zinc/23/84/22/345238422.db2.gz IVXGSXKFJMFGAV-ZETCQYMHSA-N 0 0 144.170 0.238 20 30 ACEDRN CC(C)(F)C(=O)NCCC#N 306369444 345238432 /nfs/dbraw/zinc/23/84/32/345238432.db2.gz JUKFHVIQCKZUFS-UHFFFAOYSA-N 0 0 158.176 0.764 20 30 ACEDRN CC[C@H](F)Cn1cnc(C#N)n1 306370433 345238975 /nfs/dbraw/zinc/23/89/75/345238975.db2.gz ISIHZHHPHHNWHP-LURJTMIESA-N 0 0 168.175 0.898 20 30 ACEDRN CC[C@@H](F)Cn1cnc(C#N)n1 306370435 345239264 /nfs/dbraw/zinc/23/92/64/345239264.db2.gz ISIHZHHPHHNWHP-ZCFIWIBFSA-N 0 0 168.175 0.898 20 30 ACEDRN C#CCNC(=O)N[C@@]1(C)CCOC1 306371136 345239725 /nfs/dbraw/zinc/23/97/25/345239725.db2.gz CGULLIDJSZEBNM-VIFPVBQESA-N 0 0 182.223 0.098 20 30 ACEDRN COC(=O)c1cn(CC#N)c(C)n1 306371103 345239830 /nfs/dbraw/zinc/23/98/30/345239830.db2.gz CEPDYBIXCQFJET-UHFFFAOYSA-N 0 0 179.179 0.502 20 30 ACEDRN C#CCNC(=O)N[C@]1(C)CCOC1 306371135 345239837 /nfs/dbraw/zinc/23/98/37/345239837.db2.gz CGULLIDJSZEBNM-SECBINFHSA-N 0 0 182.223 0.098 20 30 ACEDRN CC1CC(C#N)(C(=O)NCC#N)C1 306373258 345240722 /nfs/dbraw/zinc/24/07/22/345240722.db2.gz KBPACDHHCXCJEQ-UHFFFAOYSA-N 0 0 177.207 0.566 20 30 ACEDRN C#CCNC(=O)c1c[nH]cc1C 306373402 345240730 /nfs/dbraw/zinc/24/07/30/345240730.db2.gz JFTOZAMXJLIQPH-UHFFFAOYSA-N 0 0 162.192 0.686 20 30 ACEDRN CCNc1ccnc(C#N)n1 306373554 345241006 /nfs/dbraw/zinc/24/10/06/345241006.db2.gz PGBUQTONQZTMEF-UHFFFAOYSA-N 0 0 148.169 0.780 20 30 ACEDRN Cc1nc(C#N)c(C#N)n1CCF 306372675 345241016 /nfs/dbraw/zinc/24/10/16/345241016.db2.gz JVWSMVCLTHXDEW-UHFFFAOYSA-N 0 0 178.170 0.904 20 30 ACEDRN CC#CC(=O)N[C@H]1CCC[C@@H]1O 306374357 345241951 /nfs/dbraw/zinc/24/19/51/345241951.db2.gz QUJXMJABQQNLDP-YUMQZZPRSA-N 0 0 167.208 0.039 20 30 ACEDRN C#CC(=O)N(C)CC(F)F 306374645 345242043 /nfs/dbraw/zinc/24/20/43/345242043.db2.gz KSISZUXMAJNOAF-UHFFFAOYSA-N 0 0 147.124 0.343 20 30 ACEDRN CC[C@@H](O)CNc1ccnc(C#N)n1 306374513 345242053 /nfs/dbraw/zinc/24/20/53/345242053.db2.gz VBDVLEVYOKCHMP-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@H](O)CNc1ccnc(C#N)n1 306374514 345242058 /nfs/dbraw/zinc/24/20/58/345242058.db2.gz VBDVLEVYOKCHMP-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CCc1nc(C#N)cc(NCCO)n1 306374976 345242088 /nfs/dbraw/zinc/24/20/88/345242088.db2.gz RUCJYTULWJLLKV-UHFFFAOYSA-N 0 0 192.222 0.315 20 30 ACEDRN CNC(=O)c1ncc(C#N)cc1C 306376461 345243427 /nfs/dbraw/zinc/24/34/27/345243427.db2.gz NAQXEOZAOUYREQ-UHFFFAOYSA-N 0 0 175.191 0.621 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C1CC1 306376845 345243718 /nfs/dbraw/zinc/24/37/18/345243718.db2.gz KUKLMFXOUQTHRG-ZETCQYMHSA-N 0 0 151.209 0.924 20 30 ACEDRN CC#CC[C@@H](O)c1cn[nH]c1 306377215 345243870 /nfs/dbraw/zinc/24/38/70/345243870.db2.gz NSQHODHAWZALCU-MRVPVSSYSA-N 0 0 150.181 0.857 20 30 ACEDRN CC#CC(=O)N[C@H](C)C1CC1 306376842 345243898 /nfs/dbraw/zinc/24/38/98/345243898.db2.gz KUKLMFXOUQTHRG-SSDOTTSWSA-N 0 0 151.209 0.924 20 30 ACEDRN CC#CC[C@H](O)c1cn[nH]c1 306377216 345243924 /nfs/dbraw/zinc/24/39/24/345243924.db2.gz NSQHODHAWZALCU-QMMMGPOBSA-N 0 0 150.181 0.857 20 30 ACEDRN O=CC1(CCO)CC1 306378647 345244811 /nfs/dbraw/zinc/24/48/11/345244811.db2.gz SXXIDUVRJBJOOQ-UHFFFAOYSA-N 0 0 114.144 0.348 20 30 ACEDRN CNC(=O)c1sccc1C#N 306380081 345245922 /nfs/dbraw/zinc/24/59/22/345245922.db2.gz QSWXVXKYRVHZPK-UHFFFAOYSA-N 0 0 166.205 0.979 20 30 ACEDRN C[C@@H](O)CC1(C=O)CC1 306380755 345246928 /nfs/dbraw/zinc/24/69/28/345246928.db2.gz VVXRYGLVUNZCLJ-ZCFIWIBFSA-N 0 0 128.171 0.736 20 30 ACEDRN C[C@@H]1COCCCN1CC#N 306381929 345247355 /nfs/dbraw/zinc/24/73/55/345247355.db2.gz SLHBYNLURTYDSH-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@H]1COCCCN1CC#N 306381930 345247491 /nfs/dbraw/zinc/24/74/91/345247491.db2.gz SLHBYNLURTYDSH-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN Cc1nn(C)c(C)c1CC(=O)NO 306383198 345248406 /nfs/dbraw/zinc/24/84/06/345248406.db2.gz UXPIQLYKQCALSV-UHFFFAOYSA-N 0 0 183.211 0.085 20 30 ACEDRN COc1ccc(C#N)cc1NCCO 306382761 345248583 /nfs/dbraw/zinc/24/85/83/345248583.db2.gz ULTNMIADIQTTFO-UHFFFAOYSA-N 0 0 192.218 0.971 20 30 ACEDRN C[C@]1(C#N)CCCN(CC(N)=O)C1 306384371 345249374 /nfs/dbraw/zinc/24/93/74/345249374.db2.gz QNSMATZPEHWMSE-SECBINFHSA-N 0 0 181.239 0.097 20 30 ACEDRN C[C@@]1(C#N)CCCN(CC(N)=O)C1 306384372 345249650 /nfs/dbraw/zinc/24/96/50/345249650.db2.gz QNSMATZPEHWMSE-VIFPVBQESA-N 0 0 181.239 0.097 20 30 ACEDRN N#CCCNc1cn[nH]c(=O)c1Cl 306385183 345250045 /nfs/dbraw/zinc/25/00/45/345250045.db2.gz BAQSMOJXMYCEBP-UHFFFAOYSA-N 0 0 198.613 0.749 20 30 ACEDRN C[C@@H](CF)NC(=O)CC#N 306387283 345251086 /nfs/dbraw/zinc/25/10/86/345251086.db2.gz TYSTYEUONUVWFR-YFKPBYRVSA-N 0 0 144.149 0.374 20 30 ACEDRN C#CCNC(=S)N1CC[C@@H]1C 306386642 345251099 /nfs/dbraw/zinc/25/10/99/345251099.db2.gz SQENRWFTTVUSLG-ZETCQYMHSA-N 0 0 168.265 0.588 20 30 ACEDRN C#CCNC(=S)N1CC[C@H]1C 306386641 345251284 /nfs/dbraw/zinc/25/12/84/345251284.db2.gz SQENRWFTTVUSLG-SSDOTTSWSA-N 0 0 168.265 0.588 20 30 ACEDRN C[C@H](CF)NC(=O)CC#N 306387282 345251518 /nfs/dbraw/zinc/25/15/18/345251518.db2.gz TYSTYEUONUVWFR-RXMQYKEDSA-N 0 0 144.149 0.374 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1csc(=O)[nH]1 306387886 345251816 /nfs/dbraw/zinc/25/18/16/345251816.db2.gz UKCNZDCYZJDDOT-BYPYZUCNSA-N 0 0 197.219 0.078 20 30 ACEDRN C[C@H](CO)N(C)c1cc(C#N)ncn1 306388586 345252706 /nfs/dbraw/zinc/25/27/06/345252706.db2.gz UFAVHTPMBZCPEA-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@@H](O)CNc1cc(C#N)ncn1 306389585 345253181 /nfs/dbraw/zinc/25/31/81/345253181.db2.gz XEQCVZRFDASJDS-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN CC#CC(=O)NCc1cccn1C 306390025 345253879 /nfs/dbraw/zinc/25/38/79/345253879.db2.gz XTYPJYAIVMZOKN-UHFFFAOYSA-N 0 0 176.219 0.665 20 30 ACEDRN C[C@H](O)CNc1cccc(CC#N)n1 306392049 345254575 /nfs/dbraw/zinc/25/45/75/345254575.db2.gz FBROXYWWHHVNFP-QMMMGPOBSA-N 0 0 191.234 0.940 20 30 ACEDRN CCc1n[nH]cc1C(=O)NCC#N 306391545 345254856 /nfs/dbraw/zinc/25/48/56/345254856.db2.gz ADJSPPDXNUEQJR-UHFFFAOYSA-N 0 0 178.195 0.225 20 30 ACEDRN C[C@H](O)CCNc1ncncc1C#N 306393392 345255738 /nfs/dbraw/zinc/25/57/38/345255738.db2.gz DVHQCRCGADDWBQ-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN N#CC1(CSc2nc(N)n[nH]2)CC1 306393507 345256001 /nfs/dbraw/zinc/25/60/01/345256001.db2.gz CSGPWNRYSDLECC-UHFFFAOYSA-N 0 0 195.251 0.783 20 30 ACEDRN CC#CC(=O)N1C[C@@H](O)[C@@H](CC)C1 306393797 345256296 /nfs/dbraw/zinc/25/62/96/345256296.db2.gz DVLVMOLCMUDXBA-DTWKUNHWSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N1C[C@H](O)[C@H](CC)C1 306393796 345256549 /nfs/dbraw/zinc/25/65/49/345256549.db2.gz DVLVMOLCMUDXBA-BDAKNGLRSA-N 0 0 181.235 0.239 20 30 ACEDRN CCn1nccc1NC(=O)CC#N 306394135 345256612 /nfs/dbraw/zinc/25/66/12/345256612.db2.gz MDSXBHDYYQSKEK-UHFFFAOYSA-N 0 0 178.195 0.755 20 30 ACEDRN CC#CC(=O)N1C[C@@H](O)[C@H](CC)C1 306393799 345256621 /nfs/dbraw/zinc/25/66/21/345256621.db2.gz DVLVMOLCMUDXBA-RKDXNWHRSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N1C[C@H](CC)[C@@H](O)C1 306393798 345256654 /nfs/dbraw/zinc/25/66/54/345256654.db2.gz DVLVMOLCMUDXBA-IUCAKERBSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCNC(=O)c1ccc(N)nc1 306394391 345256890 /nfs/dbraw/zinc/25/68/90/345256890.db2.gz DIXXIYLQXABEFK-UHFFFAOYSA-N 0 0 175.191 0.027 20 30 ACEDRN C[C@@H](CO)CNc1ncncc1C#N 306395131 345257472 /nfs/dbraw/zinc/25/74/72/345257472.db2.gz GAGXIEIGTDNYMJ-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN C[C@H](CO)CNc1ncncc1C#N 306395714 345257487 /nfs/dbraw/zinc/25/74/87/345257487.db2.gz GAGXIEIGTDNYMJ-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN CNc1ccc(C(=O)NO)cn1 306396003 345258224 /nfs/dbraw/zinc/25/82/24/345258224.db2.gz HRAITTWSFAEHKL-UHFFFAOYSA-N 0 0 167.168 0.242 20 30 ACEDRN C#CCNC(=O)c1nnc(C)s1 306396001 345258317 /nfs/dbraw/zinc/25/83/17/345258317.db2.gz HQRMXWSKDZGOBK-UHFFFAOYSA-N 0 0 181.220 0.210 20 30 ACEDRN C[C@H](C#N)CNC(=O)CC#N 306398056 345258988 /nfs/dbraw/zinc/25/89/88/345258988.db2.gz IUQZEMHEGNOREH-ZCFIWIBFSA-N 0 0 151.169 0.176 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CC#N 306398054 345259112 /nfs/dbraw/zinc/25/91/12/345259112.db2.gz IUQZEMHEGNOREH-LURJTMIESA-N 0 0 151.169 0.176 20 30 ACEDRN COC[C@H](C)Nc1ccc(C#N)nn1 306398051 345259218 /nfs/dbraw/zinc/25/92/18/345259218.db2.gz IUANZHLSAUJBTN-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN CC#CC(=O)N[C@@H]1C[C@H]1CC 306397467 345259282 /nfs/dbraw/zinc/25/92/82/345259282.db2.gz JGDSZJSQGQRHAF-HTQZYQBOSA-N 0 0 151.209 0.924 20 30 ACEDRN COC[C@@H](C)Nc1ccc(C#N)nn1 306398049 345259308 /nfs/dbraw/zinc/25/93/08/345259308.db2.gz IUANZHLSAUJBTN-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN C[C@]1([C@H]2CCOC2)O[C@@H]1C#N 306399405 345260116 /nfs/dbraw/zinc/26/01/16/345260116.db2.gz LEOYJKMRWLGWPJ-XLPZGREQSA-N 0 0 153.181 0.704 20 30 ACEDRN C[C@]1([C@H]2CCOC2)O[C@H]1C#N 306399402 345260200 /nfs/dbraw/zinc/26/02/00/345260200.db2.gz LEOYJKMRWLGWPJ-BIIVOSGPSA-N 0 0 153.181 0.704 20 30 ACEDRN C[C@]1([C@@H]2CCOC2)O[C@H]1C#N 306399404 345260268 /nfs/dbraw/zinc/26/02/68/345260268.db2.gz LEOYJKMRWLGWPJ-GJMOJQLCSA-N 0 0 153.181 0.704 20 30 ACEDRN C[C@]1([C@@H]2CCOC2)O[C@@H]1C#N 306399403 345260350 /nfs/dbraw/zinc/26/03/50/345260350.db2.gz LEOYJKMRWLGWPJ-BWZBUEFSSA-N 0 0 153.181 0.704 20 30 ACEDRN N#CCC(=O)NCCCF 306399025 345260393 /nfs/dbraw/zinc/26/03/93/345260393.db2.gz LTASHMUFRPBIKI-UHFFFAOYSA-N 0 0 144.149 0.376 20 30 ACEDRN C#CCNC(=O)[C@@H]1CC12CCC2 306399824 345260711 /nfs/dbraw/zinc/26/07/11/345260711.db2.gz MSJBTKHWSDKJCE-QMMMGPOBSA-N 0 0 163.220 0.926 20 30 ACEDRN C#CC(=O)N[C@@H]1CC[C@H](C#N)C1 306399633 345260720 /nfs/dbraw/zinc/26/07/20/345260720.db2.gz MUGLIDYTGHHTDJ-JGVFFNPUSA-N 0 0 162.192 0.428 20 30 ACEDRN C#CCNC(=O)[C@H]1CC12CCC2 306399823 345260781 /nfs/dbraw/zinc/26/07/81/345260781.db2.gz MSJBTKHWSDKJCE-MRVPVSSYSA-N 0 0 163.220 0.926 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H](OC)C1 306401055 345261877 /nfs/dbraw/zinc/26/18/77/345261877.db2.gz PITIZHDRMNKUIA-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN CC(C)NC(=S)NN=C1COC1 306400945 345262128 /nfs/dbraw/zinc/26/21/28/345262128.db2.gz PJLQVRJNCNHPFR-UHFFFAOYSA-N 0 0 187.268 0.245 20 30 ACEDRN CC(F)(F)C(=O)NCCC#N 306401051 345262195 /nfs/dbraw/zinc/26/21/95/345262195.db2.gz PILNBYFZHNPXBY-UHFFFAOYSA-N 0 0 162.139 0.671 20 30 ACEDRN CC#CC(=O)N1CCC[C@H](OC)C1 306401057 345262202 /nfs/dbraw/zinc/26/22/02/345262202.db2.gz PITIZHDRMNKUIA-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCNC(=O)Nc1ccnn1C 306403458 345263190 /nfs/dbraw/zinc/26/31/90/345263190.db2.gz SHTBUXFSSYMJJH-UHFFFAOYSA-N 0 0 178.195 0.175 20 30 ACEDRN C#CCNC(=S)NC1CC1 306403205 345263408 /nfs/dbraw/zinc/26/34/08/345263408.db2.gz RXKCWHJWADADPH-UHFFFAOYSA-N 0 0 154.238 0.246 20 30 ACEDRN CC(C)(F)C(=O)NCC#N 306403402 345263516 /nfs/dbraw/zinc/26/35/16/345263516.db2.gz STILLYSEMJZCTA-UHFFFAOYSA-N 0 0 144.149 0.374 20 30 ACEDRN N#Cc1ccc(C(N)=O)nc1Cl 306404384 345264507 /nfs/dbraw/zinc/26/45/07/345264507.db2.gz UYVDMESSEHERMV-UHFFFAOYSA-N 0 0 181.582 0.706 20 30 ACEDRN O=CC=C(O)[C@@H]1CCCO1 306405480 345265000 /nfs/dbraw/zinc/26/50/00/345265000.db2.gz WNARXAQIGVGISB-ZETCQYMHSA-N 0 0 142.154 0.324 20 30 ACEDRN O=CC=C(O)[C@H]1CCCO1 306405474 345265166 /nfs/dbraw/zinc/26/51/66/345265166.db2.gz WNARXAQIGVGISB-SSDOTTSWSA-N 0 0 142.154 0.324 20 30 ACEDRN C#CCSc1n[nH]c(CO)n1 306406201 345265559 /nfs/dbraw/zinc/26/55/59/345265559.db2.gz XPQYYFGWQBASPH-UHFFFAOYSA-N 0 0 169.209 0.022 20 30 ACEDRN CC(=O)Cn1cc(C#N)ccc1=O 306407573 345267134 /nfs/dbraw/zinc/26/71/34/345267134.db2.gz JYXWNZPQIGWIHY-UHFFFAOYSA-N 0 0 176.175 0.309 20 30 ACEDRN N#Cc1c[nH]c(C(=O)N2CCC2)c1 306407376 345267355 /nfs/dbraw/zinc/26/73/55/345267355.db2.gz YWSYGCBGAOSGTQ-UHFFFAOYSA-N 0 0 175.191 0.732 20 30 ACEDRN C#CCNC(=S)N1CCC1 306407799 345267775 /nfs/dbraw/zinc/26/77/75/345267775.db2.gz XUJAEUVXJIREDW-UHFFFAOYSA-N 0 0 154.238 0.200 20 30 ACEDRN CSC1(C(=O)NO)CCC1 306411105 345270397 /nfs/dbraw/zinc/27/03/97/345270397.db2.gz NZZIERKCDUIVOY-UHFFFAOYSA-N 0 0 161.226 0.778 20 30 ACEDRN N#Cc1ncc(OCC(F)F)cn1 306410785 345270453 /nfs/dbraw/zinc/27/04/53/345270453.db2.gz JLZAJBOGHLSPCL-UHFFFAOYSA-N 0 0 185.133 0.992 20 30 ACEDRN CN(c1cc(C#N)ncn1)C1CC1 306411980 345270921 /nfs/dbraw/zinc/27/09/21/345270921.db2.gz PYPFUSJECAHJBX-UHFFFAOYSA-N 0 0 174.207 0.947 20 30 ACEDRN N#C[C@@]1(F)CCN(CCCO)C1 306413779 345272331 /nfs/dbraw/zinc/27/23/31/345272331.db2.gz NFLMFKOLCBMKDH-QMMMGPOBSA-N 0 0 172.203 0.306 20 30 ACEDRN C#CC(=O)N[C@@H](C)CSC 306414780 345273067 /nfs/dbraw/zinc/27/30/67/345273067.db2.gz OTGYYWISEUOTGQ-LURJTMIESA-N 0 0 157.238 0.487 20 30 ACEDRN C#CC(=O)N[C@H](C)CSC 306414781 345273120 /nfs/dbraw/zinc/27/31/20/345273120.db2.gz OTGYYWISEUOTGQ-ZCFIWIBFSA-N 0 0 157.238 0.487 20 30 ACEDRN Cc1[nH]ccc1C(=O)NCC#N 306415186 345273279 /nfs/dbraw/zinc/27/32/79/345273279.db2.gz PLOXKQJWBXBQNV-UHFFFAOYSA-N 0 0 163.180 0.577 20 30 ACEDRN N#CC1(NC(=O)C2CC(=O)C2)CC1 306414845 345273390 /nfs/dbraw/zinc/27/33/90/345273390.db2.gz PDIGEMUQTKHXHK-UHFFFAOYSA-N 0 0 178.191 0.138 20 30 ACEDRN CO[C@@H](C)CNc1ccc(C#N)nn1 306415972 345273930 /nfs/dbraw/zinc/27/39/30/345273930.db2.gz QMIUVRZMYQLZKJ-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN CO[C@H](C)CNc1ccc(C#N)nn1 306415971 345274098 /nfs/dbraw/zinc/27/40/98/345274098.db2.gz QMIUVRZMYQLZKJ-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN C#CC(=O)NCC(C)(C)C#N 306416193 345274515 /nfs/dbraw/zinc/27/45/15/345274515.db2.gz QPTHQBWCCOUAGH-UHFFFAOYSA-N 0 0 150.181 0.286 20 30 ACEDRN Cc1nc(C)c(C(=O)NO)nc1C 306416218 345274608 /nfs/dbraw/zinc/27/46/08/345274608.db2.gz QTJQQXXSQSNGNU-UHFFFAOYSA-N 0 0 181.195 0.521 20 30 ACEDRN CN(CC#N)Cc1cccnc1N 306417504 345275428 /nfs/dbraw/zinc/27/54/28/345275428.db2.gz SYEHSKVVWZTKNU-UHFFFAOYSA-N 0 0 176.223 0.619 20 30 ACEDRN COCC#CCN1CCO[C@H](C)C1 306417710 345275431 /nfs/dbraw/zinc/27/54/31/345275431.db2.gz SJQXEAKMSSCRPF-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(O)CCCC1 306418527 345276073 /nfs/dbraw/zinc/27/60/73/345276073.db2.gz VFGVMYRJSDSFGG-MRVPVSSYSA-N 0 0 181.235 0.429 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(O)CCCC1 306418529 345276091 /nfs/dbraw/zinc/27/60/91/345276091.db2.gz VFGVMYRJSDSFGG-QMMMGPOBSA-N 0 0 181.235 0.429 20 30 ACEDRN C#CCNC(=S)N1CCC[C@H]1C 306419871 345276927 /nfs/dbraw/zinc/27/69/27/345276927.db2.gz WJEWEMRXINQBMJ-MRVPVSSYSA-N 0 0 182.292 0.978 20 30 ACEDRN C#CCNC(=S)N1CCC[C@@H]1C 306419872 345277158 /nfs/dbraw/zinc/27/71/58/345277158.db2.gz WJEWEMRXINQBMJ-QMMMGPOBSA-N 0 0 182.292 0.978 20 30 ACEDRN C#CCNC(=S)N[C@H](C)C=C 306420430 345277495 /nfs/dbraw/zinc/27/74/95/345277495.db2.gz ZKZUJUASVDWGMM-SSDOTTSWSA-N 0 0 168.265 0.658 20 30 ACEDRN C#CCNC(=S)N[C@@H](C)C=C 306420432 345277590 /nfs/dbraw/zinc/27/75/90/345277590.db2.gz ZKZUJUASVDWGMM-ZETCQYMHSA-N 0 0 168.265 0.658 20 30 ACEDRN C#CC(=O)NCc1cc(C)on1 306420960 345278173 /nfs/dbraw/zinc/27/81/73/345278173.db2.gz YGLXJMUFYVKQMC-UHFFFAOYSA-N 0 0 164.164 0.232 20 30 ACEDRN C[C@@H](O)CNc1cccc(CC#N)n1 306421895 345279353 /nfs/dbraw/zinc/27/93/53/345279353.db2.gz FBROXYWWHHVNFP-MRVPVSSYSA-N 0 0 191.234 0.940 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC1 306424013 345280854 /nfs/dbraw/zinc/28/08/54/345280854.db2.gz HUHNGAURYKMMPE-ZETCQYMHSA-N 0 0 152.197 0.768 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC1 306424012 345281147 /nfs/dbraw/zinc/28/11/47/345281147.db2.gz HUHNGAURYKMMPE-SSDOTTSWSA-N 0 0 152.197 0.768 20 30 ACEDRN CC(=O)NCC1(C#N)CC1 306425010 345281446 /nfs/dbraw/zinc/28/14/46/345281446.db2.gz ISVUPTYMRIQXNY-UHFFFAOYSA-N 0 0 138.170 0.426 20 30 ACEDRN C#C[C@@H](C)N(C)c1cnccn1 306424589 345281499 /nfs/dbraw/zinc/28/14/99/345281499.db2.gz ILSHDBRGNRYRRG-MRVPVSSYSA-N 0 0 161.208 0.935 20 30 ACEDRN C#C[C@H](C)N(C)c1cnccn1 306424590 345281810 /nfs/dbraw/zinc/28/18/10/345281810.db2.gz ILSHDBRGNRYRRG-QMMMGPOBSA-N 0 0 161.208 0.935 20 30 ACEDRN N#C[C@@H]1O[C@]12CCCOCC2 306426027 345283538 /nfs/dbraw/zinc/28/35/38/345283538.db2.gz RYEADDVJGCJROR-YUMQZZPRSA-N 0 0 153.181 0.848 20 30 ACEDRN N#C[C@H]1O[C@@]12CCCOCC2 306426024 345283540 /nfs/dbraw/zinc/28/35/40/345283540.db2.gz RYEADDVJGCJROR-HTQZYQBOSA-N 0 0 153.181 0.848 20 30 ACEDRN N#C[C@H]1O[C@]12CCCOCC2 306426026 345283565 /nfs/dbraw/zinc/28/35/65/345283565.db2.gz RYEADDVJGCJROR-SFYZADRCSA-N 0 0 153.181 0.848 20 30 ACEDRN C#CC(=O)N1CCC(OCC)CC1 306428362 345285106 /nfs/dbraw/zinc/28/51/06/345285106.db2.gz MFGQXTNBPZAAPT-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CC(=O)N1CC[N@@H+](C)[C@@H](C)[C@H]1C 306428387 345285200 /nfs/dbraw/zinc/28/52/00/345285200.db2.gz MHWNZQRTFWWTKO-DTWKUNHWSA-N 0 0 180.251 0.171 20 30 ACEDRN C#CC(=O)N1CC[N@@H+](C)[C@H](C)[C@H]1C 306428389 345285296 /nfs/dbraw/zinc/28/52/96/345285296.db2.gz MHWNZQRTFWWTKO-RKDXNWHRSA-N 0 0 180.251 0.171 20 30 ACEDRN C#CC(=O)N1CC[N@@H+](C)[C@H](C)[C@@H]1C 306428386 345285471 /nfs/dbraw/zinc/28/54/71/345285471.db2.gz MHWNZQRTFWWTKO-BDAKNGLRSA-N 0 0 180.251 0.171 20 30 ACEDRN C[C@H]1CC(=O)N(CN(C)CC#N)C1 306429003 345286353 /nfs/dbraw/zinc/28/63/53/345286353.db2.gz NVIAMRPILCYEIX-QMMMGPOBSA-N 0 0 181.239 0.268 20 30 ACEDRN C[C@@H]1CC(=O)N(CN(C)CC#N)C1 306429002 345286478 /nfs/dbraw/zinc/28/64/78/345286478.db2.gz NVIAMRPILCYEIX-MRVPVSSYSA-N 0 0 181.239 0.268 20 30 ACEDRN C=CCNC(=O)c1nnn(C)c1C 306429553 345287646 /nfs/dbraw/zinc/28/76/46/345287646.db2.gz PERPNUCXCJCZBZ-UHFFFAOYSA-N 0 0 180.211 0.039 20 30 ACEDRN C#CC(=O)N[C@@H](C)C(F)(F)F 306430144 345287772 /nfs/dbraw/zinc/28/77/72/345287772.db2.gz OGXCOPMVAWCVCR-BYPYZUCNSA-N 0 0 165.114 0.687 20 30 ACEDRN C#CC(=O)N[C@H](C)C(F)(F)F 306430145 345288042 /nfs/dbraw/zinc/28/80/42/345288042.db2.gz OGXCOPMVAWCVCR-SCSAIBSYSA-N 0 0 165.114 0.687 20 30 ACEDRN C#CCNC(=S)NC(C)(C)C 306430643 345288680 /nfs/dbraw/zinc/28/86/80/345288680.db2.gz ZXBGBWKPPXEJGT-UHFFFAOYSA-N 0 0 170.281 0.882 20 30 ACEDRN O=C[C@@]1(CCF)CCOC1 306465601 345326253 /nfs/dbraw/zinc/32/62/53/345326253.db2.gz JVTQTEWCWPWCPL-SSDOTTSWSA-N 0 0 146.161 0.952 20 30 ACEDRN CC#CC(=O)N1CCCOCC1 306431049 345289615 /nfs/dbraw/zinc/28/96/15/345289615.db2.gz QVHGYWRZAQEART-UHFFFAOYSA-N 0 0 167.208 0.259 20 30 ACEDRN C[C@]1([C@H]2CCCO2)O[C@@H]1C#N 306467514 345328338 /nfs/dbraw/zinc/32/83/38/345328338.db2.gz QWROTGMEFTTXBY-BWZBUEFSSA-N 0 0 153.181 0.846 20 30 ACEDRN OCC#CCNc1ncc(F)cn1 306432383 345291197 /nfs/dbraw/zinc/29/11/97/345291197.db2.gz SRLOSGJYYBLPOA-UHFFFAOYSA-N 0 0 181.170 0.023 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)N(C)C 306432711 345291910 /nfs/dbraw/zinc/29/19/10/345291910.db2.gz UKXQYNYNULAYSY-SSDOTTSWSA-N 0 0 154.213 0.622 20 30 ACEDRN C#CC(=O)NC[C@@H](C)C1CC1 306432769 345291963 /nfs/dbraw/zinc/29/19/63/345291963.db2.gz UNZOZSBQFZLFPM-SSDOTTSWSA-N 0 0 151.209 0.782 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)N(C)C 306432712 345292007 /nfs/dbraw/zinc/29/20/07/345292007.db2.gz UKXQYNYNULAYSY-ZETCQYMHSA-N 0 0 154.213 0.622 20 30 ACEDRN C#CC(=O)NC[C@H](C)C1CC1 306432770 345292071 /nfs/dbraw/zinc/29/20/71/345292071.db2.gz UNZOZSBQFZLFPM-ZETCQYMHSA-N 0 0 151.209 0.782 20 30 ACEDRN C#CC(=O)N1C[C@H](C)OC[C@@H]1C 306432851 345292076 /nfs/dbraw/zinc/29/20/76/345292076.db2.gz UYNMFWGTHIFEED-YUMQZZPRSA-N 0 0 167.208 0.255 20 30 ACEDRN C#C[C@@H](C)N(C)S(=O)(=O)C1CC1 306432583 345292101 /nfs/dbraw/zinc/29/21/01/345292101.db2.gz TYKXDODHDROENM-SSDOTTSWSA-N 0 0 187.264 0.432 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)OC[C@@H]1C 306432849 345292149 /nfs/dbraw/zinc/29/21/49/345292149.db2.gz UYNMFWGTHIFEED-JGVFFNPUSA-N 0 0 167.208 0.255 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)OC[C@H]1C 306432848 345292153 /nfs/dbraw/zinc/29/21/53/345292153.db2.gz UYNMFWGTHIFEED-HTQZYQBOSA-N 0 0 167.208 0.255 20 30 ACEDRN C#CCNC(=S)N[C@H]1CC1(C)C 306432564 345292191 /nfs/dbraw/zinc/29/21/91/345292191.db2.gz TXECXWGCZDCXDD-ZETCQYMHSA-N 0 0 182.292 0.882 20 30 ACEDRN C#CC(=O)N1C[C@H](C)OC[C@H]1C 306432850 345292206 /nfs/dbraw/zinc/29/22/06/345292206.db2.gz UYNMFWGTHIFEED-SFYZADRCSA-N 0 0 167.208 0.255 20 30 ACEDRN C#C[C@H](C)N(C)S(=O)(=O)C1CC1 306432584 345292210 /nfs/dbraw/zinc/29/22/10/345292210.db2.gz TYKXDODHDROENM-ZETCQYMHSA-N 0 0 187.264 0.432 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccc[nH]1 306433089 345292430 /nfs/dbraw/zinc/29/24/30/345292430.db2.gz VSPHYYDWRQLZIT-SSDOTTSWSA-N 0 0 177.207 0.791 20 30 ACEDRN C[C@@H](C#N)C(=O)NCc1ccc[nH]1 306433090 345292475 /nfs/dbraw/zinc/29/24/75/345292475.db2.gz VSPHYYDWRQLZIT-ZETCQYMHSA-N 0 0 177.207 0.791 20 30 ACEDRN COCc1cc(C(=O)NO)c(C)o1 306433080 345292507 /nfs/dbraw/zinc/29/25/07/345292507.db2.gz VRXXXXIOVRANNN-UHFFFAOYSA-N 0 0 185.179 0.853 20 30 ACEDRN CN(C)C(=O)Cn1ccc(C#N)c1 306433103 345292565 /nfs/dbraw/zinc/29/25/65/345292565.db2.gz VUKJFRDVOVOSDC-UHFFFAOYSA-N 0 0 177.207 0.448 20 30 ACEDRN CCc1ccnc(C(=O)NO)c1 306433807 345293012 /nfs/dbraw/zinc/29/30/12/345293012.db2.gz XXUXKUZAGOVBLC-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C[C@H](O)CCNc1ccc(C#N)nn1 306433278 345293090 /nfs/dbraw/zinc/29/30/90/345293090.db2.gz WKMHMDIYZUBROJ-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CCC1(C(=O)NCC#N)COC1 306433868 345293675 /nfs/dbraw/zinc/29/36/75/345293675.db2.gz YEKDPLBTAOWEAS-UHFFFAOYSA-N 0 0 168.196 0.053 20 30 ACEDRN CNC(=O)c1ccc(C#N)[nH]1 306433867 345293739 /nfs/dbraw/zinc/29/37/39/345293739.db2.gz YEICAQQMSQKDLA-UHFFFAOYSA-N 0 0 149.153 0.246 20 30 ACEDRN N#CCSc1nnc(N)n1C1CC1 306434466 345294343 /nfs/dbraw/zinc/29/43/43/345294343.db2.gz CSWFXNUBVNQMOF-UHFFFAOYSA-N 0 0 195.251 0.811 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)OC 306434870 345295210 /nfs/dbraw/zinc/29/52/10/345295210.db2.gz KPWLBHOFGWBMKT-ZCFIWIBFSA-N 0 0 141.170 0.706 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)OC 306434866 345295353 /nfs/dbraw/zinc/29/53/53/345295353.db2.gz KPWLBHOFGWBMKT-LURJTMIESA-N 0 0 141.170 0.706 20 30 ACEDRN C#C[C@@H](CC)N1C(=O)[C@H](C)NC1=S 306435430 345295616 /nfs/dbraw/zinc/29/56/16/345295616.db2.gz CZHQSQPEGWCHPB-BQBZGAKWSA-N 0 0 196.275 0.503 20 30 ACEDRN C#C[C@H](CC)N1C(=O)[C@H](C)NC1=S 306435431 345295619 /nfs/dbraw/zinc/29/56/19/345295619.db2.gz CZHQSQPEGWCHPB-NKWVEPMBSA-N 0 0 196.275 0.503 20 30 ACEDRN C#C[C@H](CC)N1C(=O)[C@@H](C)NC1=S 306435432 345295712 /nfs/dbraw/zinc/29/57/12/345295712.db2.gz CZHQSQPEGWCHPB-RNFRBKRXSA-N 0 0 196.275 0.503 20 30 ACEDRN C#C[C@@H](CC)N1C(=O)[C@@H](C)NC1=S 306435433 345295724 /nfs/dbraw/zinc/29/57/24/345295724.db2.gz CZHQSQPEGWCHPB-RQJHMYQMSA-N 0 0 196.275 0.503 20 30 ACEDRN C#C[C@H](NC(=O)NC)[C@H]1CCCO1 306436044 345296545 /nfs/dbraw/zinc/29/65/45/345296545.db2.gz GFJJQDXGYWJMON-JGVFFNPUSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@H](NC(=O)NC)[C@@H]1CCCO1 306436047 345296632 /nfs/dbraw/zinc/29/66/32/345296632.db2.gz GFJJQDXGYWJMON-YUMQZZPRSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@@H](NC(=O)NC)[C@H]1CCCO1 306436043 345296680 /nfs/dbraw/zinc/29/66/80/345296680.db2.gz GFJJQDXGYWJMON-HTQZYQBOSA-N 0 0 182.223 0.096 20 30 ACEDRN C#C[C@@H](NC(=O)NC)[C@@H]1CCCO1 306436046 345296750 /nfs/dbraw/zinc/29/67/50/345296750.db2.gz GFJJQDXGYWJMON-SFYZADRCSA-N 0 0 182.223 0.096 20 30 ACEDRN C#CC(=O)NC1CCSCC1 306437157 345297628 /nfs/dbraw/zinc/29/76/28/345297628.db2.gz ITBXKWVEOHAUTA-UHFFFAOYSA-N 0 0 169.249 0.631 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cocn1 306438128 345298251 /nfs/dbraw/zinc/29/82/51/345298251.db2.gz MMAWDRXQESLZKC-LURJTMIESA-N 0 0 164.164 0.426 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cocn1 306438129 345298261 /nfs/dbraw/zinc/29/82/61/345298261.db2.gz MMAWDRXQESLZKC-ZCFIWIBFSA-N 0 0 164.164 0.426 20 30 ACEDRN C#C[C@@H](C)[N@H+](C)C[C@@H]1CCC(=O)N1 306437623 345298286 /nfs/dbraw/zinc/29/82/86/345298286.db2.gz LYRHACATLOWFQZ-BDAKNGLRSA-N 0 0 180.251 0.219 20 30 ACEDRN O=C(COc1ccccc1F)NO 306438654 345299064 /nfs/dbraw/zinc/29/90/64/345299064.db2.gz NCJCGDJEBJCCAB-UHFFFAOYSA-N 0 0 185.154 0.710 20 30 ACEDRN N#CC1(CN2CCS(=O)CC2)CC1 306439218 345299493 /nfs/dbraw/zinc/29/94/93/345299493.db2.gz GYAUQZWHXSGIQF-UHFFFAOYSA-N 0 0 198.291 0.354 20 30 ACEDRN C#CC(=O)NCc1cncc(C)c1 306439577 345299592 /nfs/dbraw/zinc/29/95/92/345299592.db2.gz JUCPTTHOCXHJHX-UHFFFAOYSA-N 0 0 174.203 0.639 20 30 ACEDRN C#CCNC(=S)NCC(F)F 306439221 345299735 /nfs/dbraw/zinc/29/97/35/345299735.db2.gz NWZQYRRKOCNIAI-UHFFFAOYSA-N 0 0 178.207 0.349 20 30 ACEDRN CC#CC(=O)NCC1=CCCOC1 306439811 345300401 /nfs/dbraw/zinc/30/04/01/345300401.db2.gz PAVVIOVWVGIHNU-UHFFFAOYSA-N 0 0 179.219 0.473 20 30 ACEDRN C#CCNC(=O)N1CCSCC1 306439704 345300697 /nfs/dbraw/zinc/30/06/97/345300697.db2.gz ARDVQLHNVRMRCZ-UHFFFAOYSA-N 0 0 184.264 0.378 20 30 ACEDRN N#CC1(NC(=O)c2cocn2)CC1 306440804 345301297 /nfs/dbraw/zinc/30/12/97/345301297.db2.gz IOJMBXLZVPYZIL-UHFFFAOYSA-N 0 0 177.163 0.461 20 30 ACEDRN Cn1cc(C(C)(C)NCC#N)cn1 306440672 345301342 /nfs/dbraw/zinc/30/13/42/345301342.db2.gz IGPAXYXUTFNQRX-UHFFFAOYSA-N 0 0 178.239 0.768 20 30 ACEDRN N#CCNC(=O)C1CCC(O)CC1 306441371 345301932 /nfs/dbraw/zinc/30/19/32/345301932.db2.gz ORFQUKMLELPJJG-UHFFFAOYSA-N 0 0 182.223 0.177 20 30 ACEDRN CNc1nc(C(=O)NCC#N)cs1 306441301 345301996 /nfs/dbraw/zinc/30/19/96/345301996.db2.gz OKAYFDMHXDHBLP-UHFFFAOYSA-N 0 0 196.235 0.438 20 30 ACEDRN N#CCNC(=O)C1CC(F)(F)C1 306441297 345302177 /nfs/dbraw/zinc/30/21/77/345302177.db2.gz JELOBNRIABZAGZ-UHFFFAOYSA-N 0 0 174.150 0.671 20 30 ACEDRN N#CCNC(=O)c1ccc(C#N)[nH]1 306441458 345302203 /nfs/dbraw/zinc/30/22/03/345302203.db2.gz SSBXZJAWRMLJLX-UHFFFAOYSA-N 0 0 174.163 0.140 20 30 ACEDRN CC[C@@]1(NC(=O)[C@@H](C)C#N)CCOC1 306443600 345304124 /nfs/dbraw/zinc/30/41/24/345304124.db2.gz QNLSERWMPCOHDP-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN Cn1nnnc1NCC(C)(C)C#N 306443795 345304154 /nfs/dbraw/zinc/30/41/54/345304154.db2.gz NLSBITZWHDCGAV-UHFFFAOYSA-N 0 0 180.215 0.172 20 30 ACEDRN CC(C)(C#N)NC(=O)c1cocn1 306443555 345304212 /nfs/dbraw/zinc/30/42/12/345304212.db2.gz QKZIUHAISRQOCJ-UHFFFAOYSA-N 0 0 179.179 0.707 20 30 ACEDRN CC[C@]1(NC(=O)[C@@H](C)C#N)CCOC1 306443602 345304225 /nfs/dbraw/zinc/30/42/25/345304225.db2.gz QNLSERWMPCOHDP-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC#CCn1cnc([N+](=O)[O-])n1 306443729 345304238 /nfs/dbraw/zinc/30/42/38/345304238.db2.gz QSBBHARKJQZNRU-UHFFFAOYSA-N 0 0 166.140 0.210 20 30 ACEDRN CC[C@]1(NC(=O)[C@H](C)C#N)CCOC1 306443598 345304296 /nfs/dbraw/zinc/30/42/96/345304296.db2.gz QNLSERWMPCOHDP-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CC(=O)NCCc1ccncc1 306443641 345304319 /nfs/dbraw/zinc/30/43/19/345304319.db2.gz QOBQIRHEAMKHRF-UHFFFAOYSA-N 0 0 174.203 0.374 20 30 ACEDRN CC[C@@]1(NC(=O)[C@H](C)C#N)CCOC1 306443596 345304348 /nfs/dbraw/zinc/30/43/48/345304348.db2.gz QNLSERWMPCOHDP-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CN1CCCC[C@H]1C(=O)OCC#N 306445032 345305044 /nfs/dbraw/zinc/30/50/44/345305044.db2.gz SCKHRWGGQICOFY-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CNC(=S)Nc1cnn(CC#N)c1 306445431 345305101 /nfs/dbraw/zinc/30/51/01/345305101.db2.gz SQFVCDYKRGVZII-UHFFFAOYSA-N 0 0 195.251 0.323 20 30 ACEDRN CN1CCCC[C@@H]1C(=O)OCC#N 306445031 345305417 /nfs/dbraw/zinc/30/54/17/345305417.db2.gz SCKHRWGGQICOFY-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN C#CCNC(=O)CC(C)(F)F 306445845 345305601 /nfs/dbraw/zinc/30/56/01/345305601.db2.gz TWBOZLBBAMCCLS-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN C[C@@]1(C#N)CCCN(C(=O)CO)C1 306445688 345305660 /nfs/dbraw/zinc/30/56/60/345305660.db2.gz RBWQGLVDMRTTPJ-VIFPVBQESA-N 0 0 182.223 0.131 20 30 ACEDRN C[C@]1(C#N)CCCN(C(=O)CO)C1 306445683 345305705 /nfs/dbraw/zinc/30/57/05/345305705.db2.gz RBWQGLVDMRTTPJ-SECBINFHSA-N 0 0 182.223 0.131 20 30 ACEDRN CCc1nc(N)nc(SCC#N)n1 306446054 345305804 /nfs/dbraw/zinc/30/58/04/345305804.db2.gz ULNNOHKCUZTADK-UHFFFAOYSA-N 0 0 195.251 0.632 20 30 ACEDRN CC(C)c1ocnc1C(=O)NO 306446276 345306246 /nfs/dbraw/zinc/30/62/46/345306246.db2.gz ATTVUEZDYSWFQD-UHFFFAOYSA-N 0 0 170.168 0.917 20 30 ACEDRN CCON(C)c1nccnc1C#N 306446777 345306930 /nfs/dbraw/zinc/30/69/30/345306930.db2.gz VGRXMFWANDUWQP-UHFFFAOYSA-N 0 0 178.195 0.736 20 30 ACEDRN CC(C)=CC(=O)NCC#CCO 306448431 345308398 /nfs/dbraw/zinc/30/83/98/345308398.db2.gz IFWQKOOJGGEMDW-UHFFFAOYSA-N 0 0 167.208 0.065 20 30 ACEDRN CCN(C)C(=O)N1CC(C#N)C1 306448521 345308436 /nfs/dbraw/zinc/30/84/36/345308436.db2.gz WWCPXQWNSCBIID-UHFFFAOYSA-N 0 0 167.212 0.513 20 30 ACEDRN CC#CC(=O)N1CCC(=O)CC1 306448704 345308593 /nfs/dbraw/zinc/30/85/93/345308593.db2.gz JGZWXHUPONHSMG-UHFFFAOYSA-N 0 0 165.192 0.201 20 30 ACEDRN CC(C)n1cnc(C(=O)NO)c1 306449101 345309125 /nfs/dbraw/zinc/30/91/25/345309125.db2.gz KZFAOSVVUVMUTG-UHFFFAOYSA-N 0 0 169.184 0.583 20 30 ACEDRN C=C[C@H](CO)Nc1ncc(C)cn1 306449317 345309498 /nfs/dbraw/zinc/30/94/98/345309498.db2.gz YAXSARJTIFHTBT-MRVPVSSYSA-N 0 0 179.223 0.744 20 30 ACEDRN C=CCNN=C1CCS(=O)CC1 306449751 345310002 /nfs/dbraw/zinc/31/00/02/345310002.db2.gz NMQLBTPGJOIXCG-UHFFFAOYSA-N 0 0 186.280 0.661 20 30 ACEDRN C#CCCn1nnc(C2CC2)n1 306450443 345310553 /nfs/dbraw/zinc/31/05/53/345310553.db2.gz PQDVGPDYFCORKQ-UHFFFAOYSA-N 0 0 162.196 0.574 20 30 ACEDRN CC#CC(=O)NCc1ccco1 306450651 345311092 /nfs/dbraw/zinc/31/10/92/345311092.db2.gz QEUCWJUXEOUIDO-UHFFFAOYSA-N 0 0 163.176 0.919 20 30 ACEDRN CC(C#N)C(=O)NC1=NCCS1 306450859 345311186 /nfs/dbraw/zinc/31/11/86/345311186.db2.gz QUGAIEVZYKGDFJ-YFKPBYRVSA-N 0 0 183.236 0.365 20 30 ACEDRN CC(C#N)C(=O)NC1=NCCS1 306450858 345311209 /nfs/dbraw/zinc/31/12/09/345311209.db2.gz QUGAIEVZYKGDFJ-RXMQYKEDSA-N 0 0 183.236 0.365 20 30 ACEDRN C=C(C)CN[C@@]1(C)CCOC1=O 306450564 345311223 /nfs/dbraw/zinc/31/12/23/345311223.db2.gz PVIPFTCSLZROSM-VIFPVBQESA-N 0 0 169.224 0.858 20 30 ACEDRN CC(C)n1ccc(C(=O)NO)n1 306451522 345312140 /nfs/dbraw/zinc/31/21/40/345312140.db2.gz SLYIYQMEZGRUMM-UHFFFAOYSA-N 0 0 169.184 0.583 20 30 ACEDRN CC#CCOC(=O)[C@H]1CCCO1 306453665 345313623 /nfs/dbraw/zinc/31/36/23/345313623.db2.gz XXUQMPMSKJJUSR-MRVPVSSYSA-N 0 0 168.192 0.732 20 30 ACEDRN CC#CCOC(=O)[C@@H]1CCCO1 306453666 345313710 /nfs/dbraw/zinc/31/37/10/345313710.db2.gz XXUQMPMSKJJUSR-QMMMGPOBSA-N 0 0 168.192 0.732 20 30 ACEDRN CC#CC(=O)N(C)[C@H](C)CC#N 306454149 345314010 /nfs/dbraw/zinc/31/40/10/345314010.db2.gz YOVZUKYDRZWZFQ-MRVPVSSYSA-N 0 0 164.208 0.770 20 30 ACEDRN CCOC(=O)C#Cc1cc[nH]n1 306454753 345314457 /nfs/dbraw/zinc/31/44/57/345314457.db2.gz ZPSKHANTKPZBKA-UHFFFAOYSA-N 0 0 164.164 0.324 20 30 ACEDRN C#CCNC(=O)NCCC#CC 306454303 345314685 /nfs/dbraw/zinc/31/46/85/345314685.db2.gz ZXPLUJJRSMICJJ-UHFFFAOYSA-N 0 0 164.208 0.332 20 30 ACEDRN C#CCNC(=O)NC1CCSCC1 306454495 345314689 /nfs/dbraw/zinc/31/46/89/345314689.db2.gz ZJODRRNOYXPLRB-UHFFFAOYSA-N 0 0 198.291 0.814 20 30 ACEDRN C/C=C(/C)C(=O)N[C@@H](C)C#N 306456015 345315425 /nfs/dbraw/zinc/31/54/25/345315425.db2.gz RHXLJOWRKCXJBI-NGAMADIESA-N 0 0 152.197 0.981 20 30 ACEDRN N#CCNC(=O)[C@@H]1CC1(Cl)Cl 306457034 345316875 /nfs/dbraw/zinc/31/68/75/345316875.db2.gz UMLOEVHREIDNQH-BYPYZUCNSA-N 0 0 193.033 0.820 20 30 ACEDRN N#CCNC(=O)[C@H]1CC1(Cl)Cl 306457035 345316927 /nfs/dbraw/zinc/31/69/27/345316927.db2.gz UMLOEVHREIDNQH-SCSAIBSYSA-N 0 0 193.033 0.820 20 30 ACEDRN Cc1nsc(NCC#CCO)n1 306457037 345317048 /nfs/dbraw/zinc/31/70/48/345317048.db2.gz UMUXUCXYSOMVHS-UHFFFAOYSA-N 0 0 183.236 0.254 20 30 ACEDRN O=CC1(CO)Cc2ccccc2C1 306459273 345318657 /nfs/dbraw/zinc/31/86/57/345318657.db2.gz DTGXWNMOPCTBLI-UHFFFAOYSA-N 0 0 176.215 0.963 20 30 ACEDRN CN(C)C(=O)N1CC[C@](F)(C#N)C1 306459554 345319152 /nfs/dbraw/zinc/31/91/52/345319152.db2.gz BAGACIRFVBKORL-QMMMGPOBSA-N 0 0 185.202 0.606 20 30 ACEDRN CN(C)C(=O)N1CC[C@@](F)(C#N)C1 306459552 345319346 /nfs/dbraw/zinc/31/93/46/345319346.db2.gz BAGACIRFVBKORL-MRVPVSSYSA-N 0 0 185.202 0.606 20 30 ACEDRN O=CC1(CCO)CCC1 306460748 345320004 /nfs/dbraw/zinc/32/00/04/345320004.db2.gz FPYUPCYQJNAUGF-UHFFFAOYSA-N 0 0 128.171 0.738 20 30 ACEDRN CONC(=O)c1ccc(C#N)[nH]1 306461922 345321404 /nfs/dbraw/zinc/32/14/04/345321404.db2.gz FHRZEOQAVWFGEF-UHFFFAOYSA-N 0 0 165.152 0.178 20 30 ACEDRN O=C(C[C@H]1CCCOC1)NO 306461798 345321542 /nfs/dbraw/zinc/32/15/42/345321542.db2.gz JSLFKRQXKPCODV-ZCFIWIBFSA-N 0 0 159.185 0.309 20 30 ACEDRN O=C(C[C@@H]1CCCOC1)NO 306461797 345321662 /nfs/dbraw/zinc/32/16/62/345321662.db2.gz JSLFKRQXKPCODV-LURJTMIESA-N 0 0 159.185 0.309 20 30 ACEDRN N#CCOC(=O)c1cncs1 306463205 345323462 /nfs/dbraw/zinc/32/34/62/345323462.db2.gz LDKYRIXCSDFGJN-UHFFFAOYSA-N 0 0 168.177 0.823 20 30 ACEDRN O=C[C@]1(CCF)CCOC1 306465602 345326017 /nfs/dbraw/zinc/32/60/17/345326017.db2.gz JVTQTEWCWPWCPL-ZETCQYMHSA-N 0 0 146.161 0.952 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)c1ccco1 306466477 345327130 /nfs/dbraw/zinc/32/71/30/345327130.db2.gz GCNGUZSHPQWSRK-SSDOTTSWSA-N 0 0 199.231 0.580 20 30 ACEDRN CCc1cc(C(=O)NO)[nH]n1 306466266 345327279 /nfs/dbraw/zinc/32/72/79/345327279.db2.gz OXORRJKUCWCRFD-UHFFFAOYSA-N 0 0 155.157 0.091 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cocn1 306466575 345327406 /nfs/dbraw/zinc/32/74/06/345327406.db2.gz GOGPRQWCQQMVIP-LURJTMIESA-N 0 0 179.179 0.564 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)c1ccco1 306466479 345327468 /nfs/dbraw/zinc/32/74/68/345327468.db2.gz GCNGUZSHPQWSRK-ZETCQYMHSA-N 0 0 199.231 0.580 20 30 ACEDRN CNC(=O)NCC(C)(C)CC#N 306466398 345327485 /nfs/dbraw/zinc/32/74/85/345327485.db2.gz KPZJPNVMRVBFDT-UHFFFAOYSA-N 0 0 169.228 0.855 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cocn1 306466577 345327513 /nfs/dbraw/zinc/32/75/13/345327513.db2.gz GOGPRQWCQQMVIP-ZCFIWIBFSA-N 0 0 179.179 0.564 20 30 ACEDRN C[C@]1([C@@H]2CCCO2)O[C@H]1C#N 306467513 345328382 /nfs/dbraw/zinc/32/83/82/345328382.db2.gz QWROTGMEFTTXBY-BIIVOSGPSA-N 0 0 153.181 0.846 20 30 ACEDRN O=C(CCn1cccc1)NO 306467439 345328425 /nfs/dbraw/zinc/32/84/25/345328425.db2.gz QPWFKERZVYZUGA-UHFFFAOYSA-N 0 0 154.169 0.384 20 30 ACEDRN C[C@]1([C@@H]2CCCO2)O[C@@H]1C#N 306467516 345328698 /nfs/dbraw/zinc/32/86/98/345328698.db2.gz QWROTGMEFTTXBY-XLPZGREQSA-N 0 0 153.181 0.846 20 30 ACEDRN C[C@]1([C@H]2CCCO2)O[C@H]1C#N 306467515 345328787 /nfs/dbraw/zinc/32/87/87/345328787.db2.gz QWROTGMEFTTXBY-GJMOJQLCSA-N 0 0 153.181 0.846 20 30 ACEDRN C[C@H](O)CC(C)(C)C=O 306469121 345331301 /nfs/dbraw/zinc/33/13/01/345331301.db2.gz OUAMZEAZHSQNJN-LURJTMIESA-N 0 0 130.187 0.982 20 30 ACEDRN C[C@@H](O)CC(C)(C)C=O 306469122 345331352 /nfs/dbraw/zinc/33/13/52/345331352.db2.gz OUAMZEAZHSQNJN-ZCFIWIBFSA-N 0 0 130.187 0.982 20 30 ACEDRN CNC(=O)CON=C1CCC1 306468887 345331353 /nfs/dbraw/zinc/33/13/53/345331353.db2.gz TUGBPBBDDQRBDU-UHFFFAOYSA-N 0 0 156.185 0.289 20 30 ACEDRN Cc1ccncc1C(=O)NO 306469693 345332249 /nfs/dbraw/zinc/33/22/49/345332249.db2.gz VLQHCNFQOQMECC-UHFFFAOYSA-N 0 0 152.153 0.509 20 30 ACEDRN C=CCNC(=S)N1CC(F)C1 306469726 345332294 /nfs/dbraw/zinc/33/22/94/345332294.db2.gz VQBCVRSLLMROCT-UHFFFAOYSA-N 0 0 174.244 0.701 20 30 ACEDRN CON(C)C(=O)C(C)(C)C#N 306469697 345332323 /nfs/dbraw/zinc/33/23/23/345332323.db2.gz VLXNEQLJVNJGCV-UHFFFAOYSA-N 0 0 156.185 0.556 20 30 ACEDRN C#CC(=O)N1CCC(F)(F)C1 306469604 345332338 /nfs/dbraw/zinc/33/23/38/345332338.db2.gz VDQDQMXUYJIAGG-UHFFFAOYSA-N 0 0 159.135 0.487 20 30 ACEDRN O=C(NO)[C@@H]1C[C@H]1C1CCC1 306469434 345332474 /nfs/dbraw/zinc/33/24/74/345332474.db2.gz UXEHJGBOFTUMMF-NKWVEPMBSA-N 0 0 155.197 0.928 20 30 ACEDRN C#CC(=O)NCc1ncccc1F 306470067 345332898 /nfs/dbraw/zinc/33/28/98/345332898.db2.gz QJQJSJLPXRAROI-UHFFFAOYSA-N 0 0 178.166 0.470 20 30 ACEDRN C=CCN[C@@]1(C)CCOC1=O 306470484 345333527 /nfs/dbraw/zinc/33/35/27/345333527.db2.gz XHODUZSKZHCWAO-QMMMGPOBSA-N 0 0 155.197 0.468 20 30 ACEDRN C=CCN[C@]1(C)CCOC1=O 306470483 345333578 /nfs/dbraw/zinc/33/35/78/345333578.db2.gz XHODUZSKZHCWAO-MRVPVSSYSA-N 0 0 155.197 0.468 20 30 ACEDRN CC#CC(=O)NC1(C#N)CC1 306470530 345333605 /nfs/dbraw/zinc/33/36/05/345333605.db2.gz XNYNNVMUEBYEHB-UHFFFAOYSA-N 0 0 148.165 0.182 20 30 ACEDRN C#CC(=O)N1CC[C@H](CC)C1 306470918 345334021 /nfs/dbraw/zinc/33/40/21/345334021.db2.gz YIOTWCYSNWPFOL-QMMMGPOBSA-N 0 0 151.209 0.878 20 30 ACEDRN N#CCC1(CNC(N)=O)CC1 306471101 345334069 /nfs/dbraw/zinc/33/40/69/345334069.db2.gz YXQKSEDRXZQLAM-UHFFFAOYSA-N 0 0 153.185 0.349 20 30 ACEDRN CSc1nnc(CC#N)n1C 306471014 345334098 /nfs/dbraw/zinc/33/40/98/345334098.db2.gz YNXOCAUUTADTTG-UHFFFAOYSA-N 0 0 168.225 0.603 20 30 ACEDRN C#CC(=O)N1CC[C@@H](CC)C1 306470917 345334166 /nfs/dbraw/zinc/33/41/66/345334166.db2.gz YIOTWCYSNWPFOL-MRVPVSSYSA-N 0 0 151.209 0.878 20 30 ACEDRN Cn1c(C(=O)NO)ccc1[N+](=O)[O-] 306471445 345334702 /nfs/dbraw/zinc/33/47/02/345334702.db2.gz RRNGVPOHRSFXFZ-UHFFFAOYSA-N 0 0 185.139 0.052 20 30 ACEDRN N#Cc1cc(C(=O)NO)c[nH]1 306471625 345335102 /nfs/dbraw/zinc/33/51/02/345335102.db2.gz ZQUQUIXJMJWJNU-UHFFFAOYSA-N 0 0 151.125 0.005 20 30 ACEDRN CC#CC(=O)NCc1cccnn1 306471803 345335305 /nfs/dbraw/zinc/33/53/05/345335305.db2.gz SAQNJWFUOKBRPN-UHFFFAOYSA-N 0 0 175.191 0.116 20 30 ACEDRN N#Cc1nccc(SCCO)n1 306472254 345335938 /nfs/dbraw/zinc/33/59/38/345335938.db2.gz SLULLQVDYVCSNK-UHFFFAOYSA-N 0 0 181.220 0.433 20 30 ACEDRN CN(c1ccnc(C#N)n1)C1CC1 306472606 345336330 /nfs/dbraw/zinc/33/63/30/345336330.db2.gz CKCVYQXUCSDJGZ-UHFFFAOYSA-N 0 0 174.207 0.947 20 30 ACEDRN C#CCNC(=O)C1(C)CCC1 306472892 345336890 /nfs/dbraw/zinc/33/68/90/345336890.db2.gz UBWJFLBNYLCCFV-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN CCOCn1c(N)nc(C#N)c1C#N 306473148 345337036 /nfs/dbraw/zinc/33/70/36/345337036.db2.gz UEOSVFTXEOQWEX-UHFFFAOYSA-N 0 0 191.194 0.203 20 30 ACEDRN CON=C(N)[C@@H]1CCCO1 306473489 345337363 /nfs/dbraw/zinc/33/73/63/345337363.db2.gz IVSAFQGUIHBNNG-YFKPBYRVSA-N 0 0 144.174 0.084 20 30 ACEDRN CON=C(N)[C@H]1CCCO1 306473488 345337633 /nfs/dbraw/zinc/33/76/33/345337633.db2.gz IVSAFQGUIHBNNG-RXMQYKEDSA-N 0 0 144.174 0.084 20 30 ACEDRN C[C@H]1NC(=O)N(CCCC#N)C1=O 306473819 345338007 /nfs/dbraw/zinc/33/80/07/345338007.db2.gz VIPAEOYDOZLFRK-ZCFIWIBFSA-N 0 0 181.195 0.230 20 30 ACEDRN C[C@H](O)CNc1ncncc1C#N 306473776 345338051 /nfs/dbraw/zinc/33/80/51/345338051.db2.gz FBVWCIHHYLGAJW-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H](O)CNc1ncncc1C#N 306473777 345338084 /nfs/dbraw/zinc/33/80/84/345338084.db2.gz FBVWCIHHYLGAJW-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN CCc1nsc(NCC#CCO)n1 306473848 345338100 /nfs/dbraw/zinc/33/81/00/345338100.db2.gz VPKZACAJPQSQAA-UHFFFAOYSA-N 0 0 197.263 0.508 20 30 ACEDRN C#CCNC(=O)NCC(F)F 306473738 345338194 /nfs/dbraw/zinc/33/81/94/345338194.db2.gz DUQZFUSZPJBMON-UHFFFAOYSA-N 0 0 162.139 0.184 20 30 ACEDRN Cc1nnccc1C(=O)NCC#N 306474390 345338808 /nfs/dbraw/zinc/33/88/08/345338808.db2.gz VUJOTXBZJJEQCI-UHFFFAOYSA-N 0 0 176.179 0.038 20 30 ACEDRN Clc1nccnc1N=NC1COC1 306474406 345338860 /nfs/dbraw/zinc/33/88/60/345338860.db2.gz VVAFEELYEJNVKB-UHFFFAOYSA-N 0 0 198.613 0.928 20 30 ACEDRN N#CCCN1CCC2(C1)OCCO2 306474761 345339645 /nfs/dbraw/zinc/33/96/45/345339645.db2.gz WJCSBVKOBNWGKL-UHFFFAOYSA-N 0 0 182.223 0.349 20 30 ACEDRN C#CCONC(=O)C(C)C 306475584 345340545 /nfs/dbraw/zinc/34/05/45/345340545.db2.gz SOTJTKYJHYCLQT-UHFFFAOYSA-N 0 0 141.170 0.323 20 30 ACEDRN C[C@H](O)CNc1cc(C#N)ncn1 306475218 345340566 /nfs/dbraw/zinc/34/05/66/345340566.db2.gz XEQCVZRFDASJDS-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C#CCNC(=O)c1c[nH]c(=S)[nH]1 306475848 345341066 /nfs/dbraw/zinc/34/10/66/345341066.db2.gz IBSMULFMFBJBTG-UHFFFAOYSA-N 0 0 181.220 0.061 20 30 ACEDRN Cc1ncc(NC(=O)CC#N)cn1 306475829 345341103 /nfs/dbraw/zinc/34/11/03/345341103.db2.gz YCDDEFSJKQLZNV-UHFFFAOYSA-N 0 0 176.179 0.637 20 30 ACEDRN C#CCCCC(=O)NOC 306476028 345341637 /nfs/dbraw/zinc/34/16/37/345341637.db2.gz UVCRBDFPLDPKRL-UHFFFAOYSA-N 0 0 141.170 0.468 20 30 ACEDRN CC#CCN(C)Cc1nnc(C)o1 306476082 345341719 /nfs/dbraw/zinc/34/17/19/345341719.db2.gz XMJLFTOIXKTGOL-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN C[C@H](CC#N)NC1CSC1 306476366 345342247 /nfs/dbraw/zinc/34/22/47/345342247.db2.gz WCRNZCWLNANPOJ-ZCFIWIBFSA-N 0 0 156.254 0.994 20 30 ACEDRN C[C@@H](CC#N)NC1CSC1 306476365 345342341 /nfs/dbraw/zinc/34/23/41/345342341.db2.gz WCRNZCWLNANPOJ-LURJTMIESA-N 0 0 156.254 0.994 20 30 ACEDRN CC(C)(F)C(=O)OCC#N 306476361 345342384 /nfs/dbraw/zinc/34/23/84/345342384.db2.gz WATRYGLCCBIPHR-UHFFFAOYSA-N 0 0 145.133 0.801 20 30 ACEDRN C#CC(=O)NC[C@H]1CCC=CO1 306476740 345342758 /nfs/dbraw/zinc/34/27/58/345342758.db2.gz JRTDGDUMJUWGAH-MRVPVSSYSA-N 0 0 165.192 0.429 20 30 ACEDRN C#CCNC(=S)NCCC 306476768 345342839 /nfs/dbraw/zinc/34/28/39/345342839.db2.gz XUEBGTLTCNLDGK-UHFFFAOYSA-N 0 0 156.254 0.494 20 30 ACEDRN C#CCNC(=O)C(C)(F)F 306476743 345342945 /nfs/dbraw/zinc/34/29/45/345342945.db2.gz XNPLWXIMOKRGPT-UHFFFAOYSA-N 0 0 147.124 0.391 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCC=CO1 306476742 345342949 /nfs/dbraw/zinc/34/29/49/345342949.db2.gz JRTDGDUMJUWGAH-QMMMGPOBSA-N 0 0 165.192 0.429 20 30 ACEDRN COCc1ncsc1C(=O)NO 306477211 345343663 /nfs/dbraw/zinc/34/36/63/345343663.db2.gz KGYFDPXOBJTFDP-UHFFFAOYSA-N 0 0 188.208 0.409 20 30 ACEDRN O=C(NO)c1ccnc(Cl)c1F 306480796 345348565 /nfs/dbraw/zinc/34/85/65/345348565.db2.gz NPUAOPWVOWGTDY-UHFFFAOYSA-N 0 0 190.561 0.993 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C)n[nH]1 306481358 345349744 /nfs/dbraw/zinc/34/97/44/345349744.db2.gz JZPASLIIBXTNAD-ZCFIWIBFSA-N 0 0 177.207 0.470 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C)n[nH]1 306481356 345349821 /nfs/dbraw/zinc/34/98/21/345349821.db2.gz JZPASLIIBXTNAD-LURJTMIESA-N 0 0 177.207 0.470 20 30 ACEDRN C#CCNC(=S)NCCF 306481665 345349886 /nfs/dbraw/zinc/34/98/86/345349886.db2.gz KJYKGJSKZRHFHE-UHFFFAOYSA-N 0 0 160.217 0.053 20 30 ACEDRN Cc1n[nH]nc1C(=O)O[C@@H](C)C#N 306481891 345350332 /nfs/dbraw/zinc/35/03/32/345350332.db2.gz KFHKHCJJISTAKD-BYPYZUCNSA-N 0 0 180.167 0.182 20 30 ACEDRN Cc1n[nH]nc1C(=O)O[C@H](C)C#N 306481892 345350585 /nfs/dbraw/zinc/35/05/85/345350585.db2.gz KFHKHCJJISTAKD-SCSAIBSYSA-N 0 0 180.167 0.182 20 30 ACEDRN C#CCNC(=S)N1CC=CCC1 306482176 345350898 /nfs/dbraw/zinc/35/08/98/345350898.db2.gz IHCIEIFXJTUGAN-UHFFFAOYSA-N 0 0 180.276 0.756 20 30 ACEDRN C#CCONC(=O)[C@H]1CCSC1 306482553 345351231 /nfs/dbraw/zinc/35/12/31/345351231.db2.gz OGWTXEQTXIJLDH-ZETCQYMHSA-N 0 0 185.248 0.421 20 30 ACEDRN C#CCONC(=O)[C@@H]1CCSC1 306482552 345351501 /nfs/dbraw/zinc/35/15/01/345351501.db2.gz OGWTXEQTXIJLDH-SSDOTTSWSA-N 0 0 185.248 0.421 20 30 ACEDRN CN(CC#N)C(=O)c1c[nH]cn1 306482930 345351987 /nfs/dbraw/zinc/35/19/87/345351987.db2.gz JKJUNEVLSFTRJO-UHFFFAOYSA-N 0 0 164.168 0.005 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ncccn1 306483970 345352945 /nfs/dbraw/zinc/35/29/45/345352945.db2.gz MYKDHEGGRQCHCL-LURJTMIESA-N 0 0 176.179 0.118 20 30 ACEDRN CC#CC(=O)NCCC1(O)CCC1 306484555 345353458 /nfs/dbraw/zinc/35/34/58/345353458.db2.gz GEYDXAYYPSEACX-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN C#CC(=O)N1CCC(CC#N)CC1 306485587 345355033 /nfs/dbraw/zinc/35/50/33/345355033.db2.gz NVSVAKBNWCTPFA-UHFFFAOYSA-N 0 0 176.219 0.772 20 30 ACEDRN CC#CC(=O)NOC(C)C 306485922 345355486 /nfs/dbraw/zinc/35/54/86/345355486.db2.gz OBPNUJOHGMHXEM-UHFFFAOYSA-N 0 0 141.170 0.466 20 30 ACEDRN C#CCNC(=O)c1c[nH]nc1CC 306485732 345355705 /nfs/dbraw/zinc/35/57/05/345355705.db2.gz HTBVETKZGHLZTG-UHFFFAOYSA-N 0 0 177.207 0.335 20 30 ACEDRN CCNc1ccc(C#N)nn1 306486132 345355994 /nfs/dbraw/zinc/35/59/94/345355994.db2.gz OIFFCSURNJJZBJ-UHFFFAOYSA-N 0 0 148.169 0.780 20 30 ACEDRN Cc1cc[nH]c1C(=O)NO 306486410 345356027 /nfs/dbraw/zinc/35/60/27/345356027.db2.gz ONAZDWRQQNFSJK-UHFFFAOYSA-N 0 0 140.142 0.442 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](C)C(C)(C)O 306487022 345357157 /nfs/dbraw/zinc/35/71/57/345357157.db2.gz PNKXPGQZFJUQNT-BQBZGAKWSA-N 0 0 184.239 0.422 20 30 ACEDRN C#CCN1CCC(F)(F)C1 306487354 345357814 /nfs/dbraw/zinc/35/78/14/345357814.db2.gz ZKMTWLUIEJLVMN-UHFFFAOYSA-N 0 0 145.152 0.961 20 30 ACEDRN C[C@H](NC(=O)[C@H](C)C#N)C(C)(C)O 306487423 345357940 /nfs/dbraw/zinc/35/79/40/345357940.db2.gz PNKXPGQZFJUQNT-RQJHMYQMSA-N 0 0 184.239 0.422 20 30 ACEDRN CC#CCNC(=O)C1=COCCO1 306488268 345359115 /nfs/dbraw/zinc/35/91/15/345359115.db2.gz JYWFBWWLKMGYDQ-UHFFFAOYSA-N 0 0 181.191 0.014 20 30 ACEDRN N#C[C@H]1COCCN1CC(F)F 306488869 345359873 /nfs/dbraw/zinc/35/98/73/345359873.db2.gz VUBYNBDXVPJFCX-LURJTMIESA-N 0 0 176.166 0.476 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1ccncn1 306488974 345360072 /nfs/dbraw/zinc/36/00/72/345360072.db2.gz SMYIXHSYOOQFNT-LURJTMIESA-N 0 0 177.163 0.545 20 30 ACEDRN C[C@H](C#N)OC(=O)c1ccncn1 306488975 345360076 /nfs/dbraw/zinc/36/00/76/345360076.db2.gz SMYIXHSYOOQFNT-ZCFIWIBFSA-N 0 0 177.163 0.545 20 30 ACEDRN N#C[C@@H]1COCCN1CC(F)F 306488870 345360175 /nfs/dbraw/zinc/36/01/75/345360175.db2.gz VUBYNBDXVPJFCX-ZCFIWIBFSA-N 0 0 176.166 0.476 20 30 ACEDRN CC#CCNC(=O)c1nc(C)no1 306489149 345360279 /nfs/dbraw/zinc/36/02/79/345360279.db2.gz KXXYVBVOMHPMRA-UHFFFAOYSA-N 0 0 179.179 0.131 20 30 ACEDRN CC#CCNC(=O)N[C@@H](C)CF 306489749 345361133 /nfs/dbraw/zinc/36/11/33/345361133.db2.gz XISSSAZIMZHPJB-ZETCQYMHSA-N 0 0 172.203 0.667 20 30 ACEDRN C#CCONC(=O)C1CCCC1 306489782 345361416 /nfs/dbraw/zinc/36/14/16/345361416.db2.gz XLBRCJPWIQXJAT-UHFFFAOYSA-N 0 0 167.208 0.858 20 30 ACEDRN CC#CCn1nnnc1CCC 306490240 345362158 /nfs/dbraw/zinc/36/21/58/345362158.db2.gz YNBJMIHPORTUQZ-UHFFFAOYSA-N 0 0 164.212 0.649 20 30 ACEDRN C#CCNC(=S)NCC(F)(F)F 306490682 345363016 /nfs/dbraw/zinc/36/30/16/345363016.db2.gz ZJAZOZMFJWZKFS-UHFFFAOYSA-N 0 0 196.197 0.646 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1nonc1C 306490715 345363103 /nfs/dbraw/zinc/36/31/03/345363103.db2.gz NGSVVCABIHBWJE-RXMQYKEDSA-N 0 0 181.195 0.682 20 30 ACEDRN C#CCCOc1cnc(C#N)nc1 306490705 345363106 /nfs/dbraw/zinc/36/31/06/345363106.db2.gz NEYDXTZSHGKHMF-UHFFFAOYSA-N 0 0 173.175 0.750 20 30 ACEDRN C=C[C@H](C)NC(=O)c1nonc1C 306490716 345363177 /nfs/dbraw/zinc/36/31/77/345363177.db2.gz NGSVVCABIHBWJE-YFKPBYRVSA-N 0 0 181.195 0.682 20 30 ACEDRN C#CCOC(=O)c1cc(C)[nH]n1 306491392 345363656 /nfs/dbraw/zinc/36/36/56/345363656.db2.gz LZWVWWBYOBIXCK-UHFFFAOYSA-N 0 0 164.164 0.508 20 30 ACEDRN C#CCNC(=O)[C@](C)(O)C1CCC1 306491621 345364198 /nfs/dbraw/zinc/36/41/98/345364198.db2.gz OMGKBHCOZFPMRC-SNVBAGLBSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCNC(=O)[C@@](C)(O)C1CCC1 306491620 345364229 /nfs/dbraw/zinc/36/42/29/345364229.db2.gz OMGKBHCOZFPMRC-JTQLQIEISA-N 0 0 181.235 0.287 20 30 ACEDRN C#CCNC(=O)C1(O)CCCC1 306491849 345364587 /nfs/dbraw/zinc/36/45/87/345364587.db2.gz NCSKOFOWWNNGDK-UHFFFAOYSA-N 0 0 167.208 0.041 20 30 ACEDRN C#CC(=O)N[C@H]1CCC(F)(F)C1 306492158 345364733 /nfs/dbraw/zinc/36/47/33/345364733.db2.gz OILUDPDCCHEXGI-LURJTMIESA-N 0 0 173.162 0.924 20 30 ACEDRN C#CC(=O)N(C)Cc1ccon1 306492454 345364755 /nfs/dbraw/zinc/36/47/55/345364755.db2.gz PPIWSLLAFMICPM-UHFFFAOYSA-N 0 0 164.164 0.266 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC(F)(F)C1 306492159 345364899 /nfs/dbraw/zinc/36/48/99/345364899.db2.gz OILUDPDCCHEXGI-ZCFIWIBFSA-N 0 0 173.162 0.924 20 30 ACEDRN C#CCNC(=O)C1=CCOCC1 306492168 345364954 /nfs/dbraw/zinc/36/49/54/345364954.db2.gz OPOKVMCVBMMHOV-UHFFFAOYSA-N 0 0 165.192 0.083 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1cnns1 306492903 345365923 /nfs/dbraw/zinc/36/59/23/345365923.db2.gz QVKCUBGIMOJJIJ-YFKPBYRVSA-N 0 0 196.235 0.681 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1cnns1 306492902 345366106 /nfs/dbraw/zinc/36/61/06/345366106.db2.gz QVKCUBGIMOJJIJ-RXMQYKEDSA-N 0 0 196.235 0.681 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ncoc1C 306493242 345366538 /nfs/dbraw/zinc/36/65/38/345366538.db2.gz RGRDFWMOXFGZOF-LURJTMIESA-N 0 0 178.191 0.735 20 30 ACEDRN CC#CCSCC(=O)NC 306493803 345367305 /nfs/dbraw/zinc/36/73/05/345367305.db2.gz SIPQMQIZISUTIA-UHFFFAOYSA-N 0 0 157.238 0.489 20 30 ACEDRN C=C(CO)C(=O)Nc1nccs1 306495070 345368440 /nfs/dbraw/zinc/36/84/40/345368440.db2.gz ZZLQTSHDRKDJLA-UHFFFAOYSA-N 0 0 184.220 0.630 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ncccn1 306496344 345370134 /nfs/dbraw/zinc/37/01/34/345370134.db2.gz XKQULYJDIFWYCU-SSDOTTSWSA-N 0 0 175.191 0.228 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ncccn1 306496345 345370220 /nfs/dbraw/zinc/37/02/20/345370220.db2.gz XKQULYJDIFWYCU-ZETCQYMHSA-N 0 0 175.191 0.228 20 30 ACEDRN CC#CC(=O)N1CCSC[C@@H]1C#N 306496099 345370248 /nfs/dbraw/zinc/37/02/48/345370248.db2.gz WVZYSRMJTDGVFV-QMMMGPOBSA-N 0 0 194.259 0.477 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC 306497162 345371315 /nfs/dbraw/zinc/37/13/15/345371315.db2.gz RIEAIDRWGFSLNK-SSDOTTSWSA-N 0 0 143.186 0.060 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC 306497164 345371339 /nfs/dbraw/zinc/37/13/39/345371339.db2.gz RIEAIDRWGFSLNK-ZETCQYMHSA-N 0 0 143.186 0.060 20 30 ACEDRN C#CC(=O)N[C@@H]1CCSC1 306498029 345372282 /nfs/dbraw/zinc/37/22/82/345372282.db2.gz SLNXLLVUWSDXIN-ZCFIWIBFSA-N 0 0 155.222 0.241 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H]1CCC[C@@H]1O 306500342 345374090 /nfs/dbraw/zinc/37/40/90/345374090.db2.gz NALPXSJUXINWEK-YUMQZZPRSA-N 0 0 196.250 0.566 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@@H]1CCC[C@H]1O 306500339 345374258 /nfs/dbraw/zinc/37/42/58/345374258.db2.gz NALPXSJUXINWEK-HTQZYQBOSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CCN1C(=O)NC2(CCC2)C1=O 306500600 345374830 /nfs/dbraw/zinc/37/48/30/345374830.db2.gz YKCUCMILNKIWQA-UHFFFAOYSA-N 0 0 178.191 0.094 20 30 ACEDRN C#CCN(C)C(=O)c1ncccn1 306501896 345375703 /nfs/dbraw/zinc/37/57/03/345375703.db2.gz SFFXGOKRWYENPM-UHFFFAOYSA-N 0 0 175.191 0.182 20 30 ACEDRN Cc1nc(C#N)cc(NC[C@H](C)O)n1 306501702 345375767 /nfs/dbraw/zinc/37/57/67/345375767.db2.gz SCTZIDMMMOWDGU-LURJTMIESA-N 0 0 192.222 0.449 20 30 ACEDRN C#CCN1CCC[C@@]1(C)C(=O)OC 306501607 345375961 /nfs/dbraw/zinc/37/59/61/345375961.db2.gz ROHIGHBXNCSUOP-JTQLQIEISA-N 0 0 181.235 0.647 20 30 ACEDRN Cc1nc(C#N)cc(NC[C@@H](C)O)n1 306501704 345376053 /nfs/dbraw/zinc/37/60/53/345376053.db2.gz SCTZIDMMMOWDGU-ZCFIWIBFSA-N 0 0 192.222 0.449 20 30 ACEDRN C#C[C@H](NC(=O)OC)[C@@H]1CCCO1 306503258 345377298 /nfs/dbraw/zinc/37/72/98/345377298.db2.gz VLHWKKRKLPZJIU-YUMQZZPRSA-N 0 0 183.207 0.523 20 30 ACEDRN CC#CC(=O)NC[C@]1(C)CCCO1 306503470 345377301 /nfs/dbraw/zinc/37/73/01/345377301.db2.gz HWHNQXSAPKWASZ-JTQLQIEISA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)NC[C@@]1(C)CCCO1 306503471 345377414 /nfs/dbraw/zinc/37/74/14/345377414.db2.gz HWHNQXSAPKWASZ-SNVBAGLBSA-N 0 0 181.235 0.695 20 30 ACEDRN CCn1cnnc1NC(=O)CC#N 306503250 345377507 /nfs/dbraw/zinc/37/75/07/345377507.db2.gz VIRFQSQJAJFNCT-UHFFFAOYSA-N 0 0 179.183 0.150 20 30 ACEDRN C#C[C@@H](NC(=O)OC)[C@H]1CCCO1 306503255 345377538 /nfs/dbraw/zinc/37/75/38/345377538.db2.gz VLHWKKRKLPZJIU-HTQZYQBOSA-N 0 0 183.207 0.523 20 30 ACEDRN C#C[C@@H](NC(=O)OC)[C@@H]1CCCO1 306503257 345377542 /nfs/dbraw/zinc/37/75/42/345377542.db2.gz VLHWKKRKLPZJIU-SFYZADRCSA-N 0 0 183.207 0.523 20 30 ACEDRN CN(C)C(=O)c1ccc(C#N)o1 306504078 345377784 /nfs/dbraw/zinc/37/77/84/345377784.db2.gz QKYWVDFEYKCCKN-UHFFFAOYSA-N 0 0 164.164 0.853 20 30 ACEDRN CC(C)(C(=O)NO)C1CCOCC1 306503644 345377938 /nfs/dbraw/zinc/37/79/38/345377938.db2.gz PXBZCDVSLFRRPF-UHFFFAOYSA-N 0 0 187.239 0.945 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C(C)(C)C#N 306503949 345377945 /nfs/dbraw/zinc/37/79/45/345377945.db2.gz YBZNXKMLLZUENK-ZETCQYMHSA-N 0 0 179.223 0.955 20 30 ACEDRN C#CCNC(=O)N1CCOC[C@H]1C 306505209 345379091 /nfs/dbraw/zinc/37/90/91/345379091.db2.gz SNOVWRFIBUUBRX-MRVPVSSYSA-N 0 0 182.223 0.050 20 30 ACEDRN CC#CC(=O)Nc1ncccc1O 306505030 345379067 /nfs/dbraw/zinc/37/90/67/345379067.db2.gz SEBAJFNQCVLNLY-UHFFFAOYSA-N 0 0 176.175 0.749 20 30 ACEDRN CC#CCNC(=O)c1cocn1 306505664 345379191 /nfs/dbraw/zinc/37/91/91/345379191.db2.gz UDLWREMNFJHFOE-UHFFFAOYSA-N 0 0 164.164 0.428 20 30 ACEDRN CC1(C#N)CN([C@@H]2CCOC2=O)C1 306505868 345379458 /nfs/dbraw/zinc/37/94/58/345379458.db2.gz FYCDMOBJUASGGK-SSDOTTSWSA-N 0 0 180.207 0.147 20 30 ACEDRN CC1(C#N)CN([C@H]2CCOC2=O)C1 306505870 345379480 /nfs/dbraw/zinc/37/94/80/345379480.db2.gz FYCDMOBJUASGGK-ZETCQYMHSA-N 0 0 180.207 0.147 20 30 ACEDRN C/C=C(/C)C(=O)NCCC#N 306505894 345379634 /nfs/dbraw/zinc/37/96/34/345379634.db2.gz UPVLFDFSMLQREL-CLTKARDFSA-N 0 0 152.197 0.982 20 30 ACEDRN C#CCNC(=O)c1cnc(C)[nH]1 306505816 345379681 /nfs/dbraw/zinc/37/96/81/345379681.db2.gz FVMWOQLYRNVZOV-UHFFFAOYSA-N 0 0 163.180 0.081 20 30 ACEDRN CN(C)c1ccc(C(=O)NO)nc1 306506585 345379810 /nfs/dbraw/zinc/37/98/10/345379810.db2.gz HAHPWYYWTOGRSE-UHFFFAOYSA-N 0 0 181.195 0.267 20 30 ACEDRN C#CC(=O)Nc1ccc(C)[nH]c1=O 306508756 345381481 /nfs/dbraw/zinc/38/14/81/345381481.db2.gz ITQKQFXYQCQNPN-UHFFFAOYSA-N 0 0 176.175 0.667 20 30 ACEDRN N#Cc1ccc(NCC#CCO)nc1 306509492 345381503 /nfs/dbraw/zinc/38/15/03/345381503.db2.gz JMEIRFOOTBIVOX-UHFFFAOYSA-N 0 0 187.202 0.361 20 30 ACEDRN CC#CCCN1C(=O)N[C@H](C)C1=O 306509793 345381849 /nfs/dbraw/zinc/38/18/49/345381849.db2.gz JSRGFLVORVACGW-SSDOTTSWSA-N 0 0 180.207 0.340 20 30 ACEDRN N#CCNC(=O)c1ccc(C#N)o1 306510000 345382238 /nfs/dbraw/zinc/38/22/38/345382238.db2.gz KGKIRHBTWGWWMF-UHFFFAOYSA-N 0 0 175.147 0.405 20 30 ACEDRN C#CC(=O)N[C@H](C)c1cccnc1 306510175 345382384 /nfs/dbraw/zinc/38/23/84/345382384.db2.gz KMAANDQTHQGVOU-MRVPVSSYSA-N 0 0 174.203 0.892 20 30 ACEDRN CCC(=O)Nc1n[nH]c(C)c1C#N 306511285 345382789 /nfs/dbraw/zinc/38/27/89/345382789.db2.gz MQTFRXWFGVVAJW-UHFFFAOYSA-N 0 0 178.195 0.938 20 30 ACEDRN C#CC(=O)Nc1cc(C)on1 306510985 345382892 /nfs/dbraw/zinc/38/28/92/345382892.db2.gz LYNFOFBFUJAJKV-UHFFFAOYSA-N 0 0 150.137 0.555 20 30 ACEDRN C#CCN(C)Cc1c[nH]cn1 306510686 345382905 /nfs/dbraw/zinc/38/29/05/345382905.db2.gz LMIYOHYWMKKXGX-UHFFFAOYSA-N 0 0 149.197 0.475 20 30 ACEDRN CC(=O)[C@@H](C#N)c1ccncn1 306511482 345383452 /nfs/dbraw/zinc/38/34/52/345383452.db2.gz NCTYQZFCSYTRCG-SSDOTTSWSA-N 0 0 161.164 0.673 20 30 ACEDRN CC(=O)[C@H](C#N)c1ccncn1 306511483 345383525 /nfs/dbraw/zinc/38/35/25/345383525.db2.gz NCTYQZFCSYTRCG-ZETCQYMHSA-N 0 0 161.164 0.673 20 30 ACEDRN CC(C)(O)CNC(=O)C(C)(C)C#N 306512499 345383885 /nfs/dbraw/zinc/38/38/85/345383885.db2.gz PZRSEZDWZPENFO-UHFFFAOYSA-N 0 0 184.239 0.423 20 30 ACEDRN CC#CC(=O)N[C@H]1CCCOCC1 306513891 345384789 /nfs/dbraw/zinc/38/47/89/345384789.db2.gz SZIQVMFIVCTQHB-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCCOCC1 306513890 345385004 /nfs/dbraw/zinc/38/50/04/345385004.db2.gz SZIQVMFIVCTQHB-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN CC(=O)Nc1ccn(CCC#N)n1 306514607 345385245 /nfs/dbraw/zinc/38/52/45/345385245.db2.gz UWCLTRSAWNCZDH-UHFFFAOYSA-N 0 0 178.195 0.755 20 30 ACEDRN C[C@H](CC#N)Nc1nccn(C)c1=O 306514293 345385307 /nfs/dbraw/zinc/38/53/07/345385307.db2.gz UDCJOHVNSFVGSU-SSDOTTSWSA-N 0 0 192.222 0.494 20 30 ACEDRN C[C@@H](CC#N)Nc1nccn(C)c1=O 306514294 345385607 /nfs/dbraw/zinc/38/56/07/345385607.db2.gz UDCJOHVNSFVGSU-ZETCQYMHSA-N 0 0 192.222 0.494 20 30 ACEDRN C/C=C/C(=O)N[C@H](C#N)CC 306515231 345386617 /nfs/dbraw/zinc/38/66/17/345386617.db2.gz VVXZEZXEKUJQJC-MZTFZBDOSA-N 0 0 152.197 0.981 20 30 ACEDRN C/C=C/C(=O)N[C@@H](C#N)CC 306515232 345386685 /nfs/dbraw/zinc/38/66/85/345386685.db2.gz VVXZEZXEKUJQJC-OHCKJTPYSA-N 0 0 152.197 0.981 20 30 ACEDRN C#CC(=O)N[C@@H](C#C)C(C)(C)C 306516544 345387522 /nfs/dbraw/zinc/38/75/22/345387522.db2.gz YGPKYMYKOJZTOG-QMMMGPOBSA-N 0 0 163.220 0.784 20 30 ACEDRN C#CC(=O)N[C@H](C#C)C(C)(C)C 306516543 345387623 /nfs/dbraw/zinc/38/76/23/345387623.db2.gz YGPKYMYKOJZTOG-MRVPVSSYSA-N 0 0 163.220 0.784 20 30 ACEDRN CNC(=S)NCCCC#N 306517006 345387943 /nfs/dbraw/zinc/38/79/43/345387943.db2.gz ZTKXDLMNFVJSEA-UHFFFAOYSA-N 0 0 157.242 0.384 20 30 ACEDRN N#CCC(=O)N[C@@H]1CC[C@H](C#N)C1 306521498 345393126 /nfs/dbraw/zinc/39/31/26/345393126.db2.gz KZLUFJUTVWYASE-JGVFFNPUSA-N 0 0 177.207 0.709 20 30 ACEDRN C#CCNC(=O)c1[nH]ccc1C 306522891 345395047 /nfs/dbraw/zinc/39/50/47/345395047.db2.gz MNWMTTANKAWSJZ-UHFFFAOYSA-N 0 0 162.192 0.686 20 30 ACEDRN C#CCNC(=O)Nc1nccs1 306522773 345395214 /nfs/dbraw/zinc/39/52/14/345395214.db2.gz MKGDNSFBOPNUHR-UHFFFAOYSA-N 0 0 181.220 0.898 20 30 ACEDRN O=C(NO)[C@H](O)CC1CCCCC1 306523817 345396266 /nfs/dbraw/zinc/39/62/66/345396266.db2.gz VHUWNHOKMCFMME-MRVPVSSYSA-N 0 0 187.239 0.823 20 30 ACEDRN O=C(NO)[C@@H](O)CC1CCCCC1 306523818 345396301 /nfs/dbraw/zinc/39/63/01/345396301.db2.gz VHUWNHOKMCFMME-QMMMGPOBSA-N 0 0 187.239 0.823 20 30 ACEDRN N#CCCNc1cc(C#N)ncn1 306523981 345396749 /nfs/dbraw/zinc/39/67/49/345396749.db2.gz WMOWAJVUIBBJGX-UHFFFAOYSA-N 0 0 173.179 0.674 20 30 ACEDRN C#CCNC(=O)c1sccc1C#N 306524475 345397092 /nfs/dbraw/zinc/39/70/92/345397092.db2.gz YNCDVAOLTORDQU-UHFFFAOYSA-N 0 0 190.227 0.983 20 30 ACEDRN NC(=O)CON=C1CCC1 306524793 345397095 /nfs/dbraw/zinc/39/70/95/345397095.db2.gz OALODTWLXRQZNX-UHFFFAOYSA-N 0 0 142.158 0.028 20 30 ACEDRN Cc1nsc(N(C)CCO)c1C#N 306525642 345397875 /nfs/dbraw/zinc/39/78/75/345397875.db2.gz QSGJKWDMLYVLOF-UHFFFAOYSA-N 0 0 197.263 0.752 20 30 ACEDRN CN(c1ccc(C#N)nn1)C1CC1 306526326 345398390 /nfs/dbraw/zinc/39/83/90/345398390.db2.gz UIJGDBQEWZPHGX-UHFFFAOYSA-N 0 0 174.207 0.947 20 30 ACEDRN CC#CCN1CCN(CC)C(=O)C1 306525927 345398391 /nfs/dbraw/zinc/39/83/91/345398391.db2.gz RYSWKFIEMQJDQK-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN N#CCC(=O)N1CCC[C@@H](O)CC1 306526881 345398791 /nfs/dbraw/zinc/39/87/91/345398791.db2.gz VYIRHEZZQAJMNA-MRVPVSSYSA-N 0 0 182.223 0.273 20 30 ACEDRN CN(CC#N)Cc1ccnn1C 306526786 345398914 /nfs/dbraw/zinc/39/89/14/345398914.db2.gz VPBHBDFPVFNVSB-UHFFFAOYSA-N 0 0 164.212 0.375 20 30 ACEDRN N#CCC(=O)N1CCC[C@H](O)CC1 306526882 345399004 /nfs/dbraw/zinc/39/90/04/345399004.db2.gz VYIRHEZZQAJMNA-QMMMGPOBSA-N 0 0 182.223 0.273 20 30 ACEDRN COC1(C(=O)N[C@H](C)C#N)CCC1 306527035 345399068 /nfs/dbraw/zinc/39/90/68/345399068.db2.gz WEQHDQWJDSQFJZ-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN C#CCNC(=O)N1CCS[C@H](C)C1 306527485 345399480 /nfs/dbraw/zinc/39/94/80/345399480.db2.gz XQLMFVPOVZDSAW-MRVPVSSYSA-N 0 0 198.291 0.767 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(O)CCC1 306532526 345404466 /nfs/dbraw/zinc/40/44/66/345404466.db2.gz GQHNWLMRKYFZPV-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN C=CCNc1ncnc2nn(C)cc12 306533113 345405159 /nfs/dbraw/zinc/40/51/59/345405159.db2.gz CLEPYLYSDNFSKX-UHFFFAOYSA-N 0 0 189.222 0.961 20 30 ACEDRN C#CCCSc1nc(N)nc(N)n1 306533641 345405791 /nfs/dbraw/zinc/40/57/91/345405791.db2.gz NPROYDHOKHNSDZ-UHFFFAOYSA-N 0 0 195.251 0.151 20 30 ACEDRN C#CCNc1ncnc2onc(C)c12 306533851 345406644 /nfs/dbraw/zinc/40/66/44/345406644.db2.gz IGIUVISDHKJUDT-UHFFFAOYSA-N 0 0 188.190 0.971 20 30 ACEDRN COC[C@@H](C)Nc1cc(C#N)ncn1 306535008 345407405 /nfs/dbraw/zinc/40/74/05/345407405.db2.gz LJFZCYOQBRGWIE-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CC#CC(=O)N1CCCOC[C@H]1C 306535051 345407794 /nfs/dbraw/zinc/40/77/94/345407794.db2.gz LOTOMRJQIHDKKD-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN CC(=O)NCc1ccc(C#N)cn1 306535039 345407889 /nfs/dbraw/zinc/40/78/89/345407889.db2.gz LLZJPUIVNQBWTG-UHFFFAOYSA-N 0 0 175.191 0.589 20 30 ACEDRN Cc1c(N)ccc(=O)n1CC#N 306535103 345407911 /nfs/dbraw/zinc/40/79/11/345407911.db2.gz OXVCRKDMHKEUBQ-UHFFFAOYSA-N 0 0 163.180 0.263 20 30 ACEDRN CC#CC(=O)N1CCCOC[C@@H]1C 306535052 345408075 /nfs/dbraw/zinc/40/80/75/345408075.db2.gz LOTOMRJQIHDKKD-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)OCC#N 306535597 345408263 /nfs/dbraw/zinc/40/82/63/345408263.db2.gz PTUQLUWOMPDEQE-RNFRBKRXSA-N 0 0 169.180 0.478 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)OCC#N 306535599 345408298 /nfs/dbraw/zinc/40/82/98/345408298.db2.gz PTUQLUWOMPDEQE-RQJHMYQMSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1C(C)(C)O 306535699 345408336 /nfs/dbraw/zinc/40/83/36/345408336.db2.gz MAWXPGYITPUSFY-QMMMGPOBSA-N 0 0 181.235 0.382 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)OCC#N 306535593 345408450 /nfs/dbraw/zinc/40/84/50/345408450.db2.gz PTUQLUWOMPDEQE-BQBZGAKWSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CC(=O)N1CCC[C@@H]1C(C)(C)O 306535698 345408467 /nfs/dbraw/zinc/40/84/67/345408467.db2.gz MAWXPGYITPUSFY-MRVPVSSYSA-N 0 0 181.235 0.382 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)OCC#N 306535595 345408512 /nfs/dbraw/zinc/40/85/12/345408512.db2.gz PTUQLUWOMPDEQE-NKWVEPMBSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CCN1CC[C@H](C)[S@](=O)CC1 306536798 345409457 /nfs/dbraw/zinc/40/94/57/345409457.db2.gz QWFFHHQQZASSBC-JOYOIKCWSA-N 0 0 185.292 0.463 20 30 ACEDRN C#CCN1CC[C@H](C)[S@@](=O)CC1 306536797 345409466 /nfs/dbraw/zinc/40/94/66/345409466.db2.gz QWFFHHQQZASSBC-CABZTGNLSA-N 0 0 185.292 0.463 20 30 ACEDRN C#CCN1CC[C@@H](C)[S@](=O)CC1 306536796 345409500 /nfs/dbraw/zinc/40/95/00/345409500.db2.gz QWFFHHQQZASSBC-BXKDBHETSA-N 0 0 185.292 0.463 20 30 ACEDRN C#CCN1CC[C@@H](C)[S@@](=O)CC1 306536799 345409576 /nfs/dbraw/zinc/40/95/76/345409576.db2.gz QWFFHHQQZASSBC-SKDRFNHKSA-N 0 0 185.292 0.463 20 30 ACEDRN C[C@]1(CO)CCCN1C(=O)CC#N 306536402 345409619 /nfs/dbraw/zinc/40/96/19/345409619.db2.gz KOMXHHDQTLGWCU-SECBINFHSA-N 0 0 182.223 0.273 20 30 ACEDRN C[C@@]1(CO)CCCN1C(=O)CC#N 306536404 345409669 /nfs/dbraw/zinc/40/96/69/345409669.db2.gz KOMXHHDQTLGWCU-VIFPVBQESA-N 0 0 182.223 0.273 20 30 ACEDRN Cc1nc(NC(=O)[C@H](C)C#N)n[nH]1 306537161 345409863 /nfs/dbraw/zinc/40/98/63/345409863.db2.gz LENDFGDWUUMOHS-SCSAIBSYSA-N 0 0 179.183 0.211 20 30 ACEDRN C#C[C@H](C)Nc1cc(C)nc(CO)n1 306536897 345409919 /nfs/dbraw/zinc/40/99/19/345409919.db2.gz HZWKZEGRXKNKKO-ZETCQYMHSA-N 0 0 191.234 0.711 20 30 ACEDRN Cc1nc(NC(=O)[C@@H](C)C#N)n[nH]1 306537156 345409928 /nfs/dbraw/zinc/40/99/28/345409928.db2.gz LENDFGDWUUMOHS-BYPYZUCNSA-N 0 0 179.183 0.211 20 30 ACEDRN C#C[C@@H](C)Nc1cc(C)nc(CO)n1 306536896 345410207 /nfs/dbraw/zinc/41/02/07/345410207.db2.gz HZWKZEGRXKNKKO-SSDOTTSWSA-N 0 0 191.234 0.711 20 30 ACEDRN C#CCNC(=O)[C@@H]1O[C@@H](C)C[C@H]1C 306539002 345412529 /nfs/dbraw/zinc/41/25/29/345412529.db2.gz PNIHLFZQBHREGZ-HRDYMLBCSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCNC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C 306539004 345412700 /nfs/dbraw/zinc/41/27/00/345412700.db2.gz PNIHLFZQBHREGZ-XHNCKOQMSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCNC(=O)[C@@H]1O[C@H](C)C[C@@H]1C 306539001 345412736 /nfs/dbraw/zinc/41/27/36/345412736.db2.gz PNIHLFZQBHREGZ-DJLDLDEBSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCNC(=O)[C@@H]1O[C@H](C)C[C@H]1C 306539003 345412893 /nfs/dbraw/zinc/41/28/93/345412893.db2.gz PNIHLFZQBHREGZ-IWSPIJDZSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CCNC(=O)N[C@@H]1C[C@H]1CC 306539530 345413260 /nfs/dbraw/zinc/41/32/60/345413260.db2.gz VAHOWFGETOVGNA-HTQZYQBOSA-N 0 0 166.224 0.717 20 30 ACEDRN C#CCNC(=O)NC1(C)CCC1 306539529 345413205 /nfs/dbraw/zinc/41/32/05/345413205.db2.gz UZTBKTRLSGOQQF-UHFFFAOYSA-N 0 0 166.224 0.861 20 30 ACEDRN C#CC(C)(C)NC(=O)C1=COCC1 306540283 345414403 /nfs/dbraw/zinc/41/44/03/345414403.db2.gz ORJVBHCXDIDKJF-UHFFFAOYSA-N 0 0 179.219 0.819 20 30 ACEDRN CCC(=O)N[C@]1(C#N)CCSC1 306541716 345415546 /nfs/dbraw/zinc/41/55/46/345415546.db2.gz XXNLVQSXAGQVLH-QMMMGPOBSA-N 0 0 184.264 0.912 20 30 ACEDRN CCC(=O)N[C@@]1(C#N)CCSC1 306541714 345415613 /nfs/dbraw/zinc/41/56/13/345415613.db2.gz XXNLVQSXAGQVLH-MRVPVSSYSA-N 0 0 184.264 0.912 20 30 ACEDRN C#CCNC(=S)N[C@]1(C)CCOC1 306542809 345416690 /nfs/dbraw/zinc/41/66/90/345416690.db2.gz RLHHOSAWVLFADN-SECBINFHSA-N 0 0 198.291 0.263 20 30 ACEDRN C#CCNC(=S)N[C@@]1(C)CCOC1 306542810 345417272 /nfs/dbraw/zinc/41/72/72/345417272.db2.gz RLHHOSAWVLFADN-VIFPVBQESA-N 0 0 198.291 0.263 20 30 ACEDRN CC(C)(O)CC(=O)NC1(C#N)CC1 306543397 345417783 /nfs/dbraw/zinc/41/77/83/345417783.db2.gz SIVJEUHTCDMPTB-UHFFFAOYSA-N 0 0 182.223 0.320 20 30 ACEDRN CC1(C)OCC(C)(C(=O)NO)CO1 306544455 345418685 /nfs/dbraw/zinc/41/86/85/345418685.db2.gz VBMCHGGMJMZZMC-UHFFFAOYSA-N 0 0 189.211 0.281 20 30 ACEDRN CC(C)(C)[C@@H](C#N)NC(=O)CO 306545179 345419301 /nfs/dbraw/zinc/41/93/01/345419301.db2.gz CXOCNPIHYQMFBY-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN CC(C)(C)[C@H](C#N)NC(=O)CO 306545174 345419340 /nfs/dbraw/zinc/41/93/40/345419340.db2.gz CXOCNPIHYQMFBY-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cnc[nH]1 306545271 345419376 /nfs/dbraw/zinc/41/93/76/345419376.db2.gz DLNUTKCHWFIKIV-YFKPBYRVSA-N 0 0 164.168 0.052 20 30 ACEDRN C#CCNC(=S)NC1(C)CC1 306545669 345419722 /nfs/dbraw/zinc/41/97/22/345419722.db2.gz DKSLAYUASZPKPA-UHFFFAOYSA-N 0 0 168.265 0.636 20 30 ACEDRN CC1(C(=O)N2CCO[C@@H](C#N)C2)CC1 306546390 345420983 /nfs/dbraw/zinc/42/09/83/345420983.db2.gz CZSSBYFCDKDHBY-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@@H](C)C1 306546744 345421474 /nfs/dbraw/zinc/42/14/74/345421474.db2.gz IKHXQPXTYHFDOY-SSDOTTSWSA-N 0 0 169.224 0.403 20 30 ACEDRN N#CCNC(=O)C1=CC(=O)CS1 306547063 345421480 /nfs/dbraw/zinc/42/14/80/345421480.db2.gz FKPPQPGCIYDDMN-UHFFFAOYSA-N 0 0 182.204 0.707 20 30 ACEDRN C=C(CO)C(=O)N1CC[C@H](C)C1 306546745 345421650 /nfs/dbraw/zinc/42/16/50/345421650.db2.gz IKHXQPXTYHFDOY-ZETCQYMHSA-N 0 0 169.224 0.403 20 30 ACEDRN C#CCNC(=S)N[C@H](C)CC 306547282 345421996 /nfs/dbraw/zinc/42/19/96/345421996.db2.gz CBEDOTMUGCZWKE-SSDOTTSWSA-N 0 0 170.281 0.882 20 30 ACEDRN C=C(Cl)CNC(=O)C1(C)COC1 306547362 345422000 /nfs/dbraw/zinc/42/20/00/345422000.db2.gz KAPVNWSFQYABHR-UHFFFAOYSA-N 0 0 189.642 0.892 20 30 ACEDRN C#CCNC(=S)N[C@@H](C)CC 306547285 345422185 /nfs/dbraw/zinc/42/21/85/345422185.db2.gz CBEDOTMUGCZWKE-ZETCQYMHSA-N 0 0 170.281 0.882 20 30 ACEDRN CNC(=O)[C@@H](C#N)c1nc(C)cs1 306547690 345422364 /nfs/dbraw/zinc/42/23/64/345422364.db2.gz FXBPPQCBBBAIKI-ZCFIWIBFSA-N 0 0 195.247 0.805 20 30 ACEDRN CNC(=O)[C@H](C#N)c1nc(C)cs1 306547689 345422382 /nfs/dbraw/zinc/42/23/82/345422382.db2.gz FXBPPQCBBBAIKI-LURJTMIESA-N 0 0 195.247 0.805 20 30 ACEDRN C#CCNC(=O)N1CC(C)(C)C1 306548044 345422560 /nfs/dbraw/zinc/42/25/60/345422560.db2.gz MTVTXZGCHOMPAI-UHFFFAOYSA-N 0 0 166.224 0.671 20 30 ACEDRN N#CC1(CNC(=O)C2CC2)CC1 306549450 345423995 /nfs/dbraw/zinc/42/39/95/345423995.db2.gz GZHNDICZMYRGIR-UHFFFAOYSA-N 0 0 164.208 0.816 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnsn1 306550229 345425500 /nfs/dbraw/zinc/42/55/00/345425500.db2.gz UVICKRLHYOPQRG-YFKPBYRVSA-N 0 0 183.236 0.842 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnsn1 306550228 345425502 /nfs/dbraw/zinc/42/55/02/345425502.db2.gz UVICKRLHYOPQRG-RXMQYKEDSA-N 0 0 183.236 0.842 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(C)(C)C#N 306550028 345425524 /nfs/dbraw/zinc/42/55/24/345425524.db2.gz ZFZHKTFMYCMPLD-SSDOTTSWSA-N 0 0 179.223 0.812 20 30 ACEDRN C[C@@H](C#N)NC(=O)C(C)(C)CO 306551720 345426977 /nfs/dbraw/zinc/42/69/77/345426977.db2.gz IFQKQHONGDOFCK-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN C#CCNC(=O)C1SCCS1 306551749 345427047 /nfs/dbraw/zinc/42/70/47/345427047.db2.gz IKDPEQPDCDWQER-UHFFFAOYSA-N 0 0 187.289 0.542 20 30 ACEDRN C#CCNC(=O)N1CCSC[C@H]1C 306552115 345427551 /nfs/dbraw/zinc/42/75/51/345427551.db2.gz AUSUPICBPOFVJJ-MRVPVSSYSA-N 0 0 198.291 0.767 20 30 ACEDRN C#CCNC(=O)N1CCSC[C@@H]1C 306552116 345427608 /nfs/dbraw/zinc/42/76/08/345427608.db2.gz AUSUPICBPOFVJJ-QMMMGPOBSA-N 0 0 198.291 0.767 20 30 ACEDRN N#Cc1c[nH]c(C(=O)NO)c1 306555119 345430497 /nfs/dbraw/zinc/43/04/97/345430497.db2.gz FXTNUNDHYXAOHY-UHFFFAOYSA-N 0 0 151.125 0.005 20 30 ACEDRN C#CCNC(=S)NC1CCOCC1 306554963 345430774 /nfs/dbraw/zinc/43/07/74/345430774.db2.gz KLFCIXFOHSTYJG-UHFFFAOYSA-N 0 0 198.291 0.263 20 30 ACEDRN CO[C@@H](C)C(=O)NC1(C#N)CC1 306557071 345432779 /nfs/dbraw/zinc/43/27/79/345432779.db2.gz MLRGHZUVOMLTJM-LURJTMIESA-N 0 0 168.196 0.194 20 30 ACEDRN CO[C@H](C)C(=O)NC1(C#N)CC1 306557072 345432937 /nfs/dbraw/zinc/43/29/37/345432937.db2.gz MLRGHZUVOMLTJM-ZCFIWIBFSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCF 306558255 345433864 /nfs/dbraw/zinc/43/38/64/345433864.db2.gz OXKNIOHCBDFGRG-YFKPBYRVSA-N 0 0 144.149 0.232 20 30 ACEDRN C[C@H](C#N)C(=O)NCCF 306558254 345434095 /nfs/dbraw/zinc/43/40/95/345434095.db2.gz OXKNIOHCBDFGRG-RXMQYKEDSA-N 0 0 144.149 0.232 20 30 ACEDRN COC[C@H](C)Nc1cc(C#N)ncn1 306559380 345435350 /nfs/dbraw/zinc/43/53/50/345435350.db2.gz LJFZCYOQBRGWIE-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CSC[C@@H]1C 306559907 345435569 /nfs/dbraw/zinc/43/55/69/345435569.db2.gz LZTCRPZZPPGFEB-JGVFFNPUSA-N 0 0 198.291 0.670 20 30 ACEDRN C#CCNC(=O)N[C@H]1CSC[C@@H]1C 306559909 345435599 /nfs/dbraw/zinc/43/55/99/345435599.db2.gz LZTCRPZZPPGFEB-YUMQZZPRSA-N 0 0 198.291 0.670 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CSC[C@H]1C 306559906 345435668 /nfs/dbraw/zinc/43/56/68/345435668.db2.gz LZTCRPZZPPGFEB-HTQZYQBOSA-N 0 0 198.291 0.670 20 30 ACEDRN C#CCNC(=O)N[C@H]1CSC[C@H]1C 306559908 345435897 /nfs/dbraw/zinc/43/58/97/345435897.db2.gz LZTCRPZZPPGFEB-SFYZADRCSA-N 0 0 198.291 0.670 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](OC)C1 306560334 345436366 /nfs/dbraw/zinc/43/63/66/345436366.db2.gz RNZVIHWGVCVXJG-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCNC(=S)NC(C)C 306560342 345436397 /nfs/dbraw/zinc/43/63/97/345436397.db2.gz RIJSSRORYIDOKO-UHFFFAOYSA-N 0 0 156.254 0.492 20 30 ACEDRN CO[C@@H]1[C@H]2C[C@@H]3CN(CC#N)[C@@H]1[C@H]3C2 306561183 345437040 /nfs/dbraw/zinc/43/70/40/345437040.db2.gz NENQLZMQZROJPW-OGBGREFGSA-N 0 0 192.262 0.865 20 30 ACEDRN CO[C@@H]1[C@@H]2C[C@@H]3[C@@H]1N(CC#N)C[C@@H]3C2 306561180 345437115 /nfs/dbraw/zinc/43/71/15/345437115.db2.gz NENQLZMQZROJPW-AJBSGBCOSA-N 0 0 192.262 0.865 20 30 ACEDRN CO[C@@H]1[C@@H]2C[C@H]3[C@@H](C2)CN(CC#N)[C@H]31 306561182 345437244 /nfs/dbraw/zinc/43/72/44/345437244.db2.gz NENQLZMQZROJPW-LADJIXMOSA-N 0 0 192.262 0.865 20 30 ACEDRN CCn1ccnc(NCCC#N)c1=O 306562168 345438050 /nfs/dbraw/zinc/43/80/50/345438050.db2.gz NZFOMLVTDJSOEX-UHFFFAOYSA-N 0 0 192.222 0.589 20 30 ACEDRN CO[C@H](C)Cn1nc(C)c(C#N)c1N 306562704 345438476 /nfs/dbraw/zinc/43/84/76/345438476.db2.gz UQWPZMSVIQCJJW-ZCFIWIBFSA-N 0 0 194.238 0.680 20 30 ACEDRN CO[C@@H](C)Cn1nc(C)c(C#N)c1N 306562703 345438630 /nfs/dbraw/zinc/43/86/30/345438630.db2.gz UQWPZMSVIQCJJW-LURJTMIESA-N 0 0 194.238 0.680 20 30 ACEDRN N#CCNC(=O)c1cc(C#N)c[nH]1 306564846 345441038 /nfs/dbraw/zinc/44/10/38/345441038.db2.gz XBUGDLVXXWDDDK-UHFFFAOYSA-N 0 0 174.163 0.140 20 30 ACEDRN O=C(NO)[C@H]1C[C@@H]1C1CC1 306566566 345443048 /nfs/dbraw/zinc/44/30/48/345443048.db2.gz ZXCMFGLXCJNNEG-RITPCOANSA-N 0 0 141.170 0.538 20 30 ACEDRN Cc1nc(N(C)CCO)ccc1C#N 306567478 345444262 /nfs/dbraw/zinc/44/42/62/345444262.db2.gz ZWNOFYXFGYOLSO-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN CN(CC#N)C(=O)c1cnsn1 306568256 345444956 /nfs/dbraw/zinc/44/49/56/345444956.db2.gz UHDIVDHGOLERDD-UHFFFAOYSA-N 0 0 182.208 0.134 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nccs1 306568643 345445479 /nfs/dbraw/zinc/44/54/79/345445479.db2.gz JNOQBWSYYSUHNJ-ZCFIWIBFSA-N 0 0 180.232 0.895 20 30 ACEDRN C#CCNC(=S)NCC(=C)C 306569592 345446572 /nfs/dbraw/zinc/44/65/72/345446572.db2.gz WZRHYGKYHFDEPH-UHFFFAOYSA-N 0 0 168.265 0.660 20 30 ACEDRN C#CC(=O)N1CC(C)(CC)C1 306570040 345447014 /nfs/dbraw/zinc/44/70/14/345447014.db2.gz XVTDPKIWWXGASV-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C[C@@H](O)CNc1ccc(C#N)nn1 306570352 345447325 /nfs/dbraw/zinc/44/73/25/345447325.db2.gz MTTNBOAQGWCBSN-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN CN(CCC#N)c1cc(C#N)cnn1 306575445 345452551 /nfs/dbraw/zinc/45/25/51/345452551.db2.gz JNTILVTZIGCGJU-UHFFFAOYSA-N 0 0 187.206 0.698 20 30 ACEDRN N#Cc1ccc(N2CCC2)nn1 306575937 345453085 /nfs/dbraw/zinc/45/30/85/345453085.db2.gz SRGYKDMOKOOQMS-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN C[C@@H](C#N)NC(=O)C(C)(C)C#N 306576476 345453549 /nfs/dbraw/zinc/45/35/49/345453549.db2.gz TWHZRUIXQUGBQU-LURJTMIESA-N 0 0 165.196 0.564 20 30 ACEDRN C#CCN(C)C(=O)c1ccnc(C)n1 306577842 345455261 /nfs/dbraw/zinc/45/52/61/345455261.db2.gz LTKFYPZEBFCKHK-UHFFFAOYSA-N 0 0 189.218 0.490 20 30 ACEDRN N#CCc1ccc(C(=O)NO)cc1 306581248 345458400 /nfs/dbraw/zinc/45/84/00/345458400.db2.gz ZJGGVWYLIHWQOD-UHFFFAOYSA-N 0 0 176.175 0.872 20 30 ACEDRN C#CCOC(=O)c1cccn1C 306581704 345458877 /nfs/dbraw/zinc/45/88/77/345458877.db2.gz BOTNUBMZHKPTDA-UHFFFAOYSA-N 0 0 163.176 0.815 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)CC#N)CS1 306586432 345463014 /nfs/dbraw/zinc/46/30/14/345463014.db2.gz RIZKJCOBPHTIDY-RNFRBKRXSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)CC#N)CS1 306586431 345463178 /nfs/dbraw/zinc/46/31/78/345463178.db2.gz RIZKJCOBPHTIDY-NKWVEPMBSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)CC#N)CS1 306586429 345463317 /nfs/dbraw/zinc/46/33/17/345463317.db2.gz RIZKJCOBPHTIDY-BQBZGAKWSA-N 0 0 184.264 0.910 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)CC#N)CS1 306586433 345463383 /nfs/dbraw/zinc/46/33/83/345463383.db2.gz RIZKJCOBPHTIDY-RQJHMYQMSA-N 0 0 184.264 0.910 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1nnc(C)s1 306588361 345465027 /nfs/dbraw/zinc/46/50/27/345465027.db2.gz NECYZSWAXMKFFY-YFKPBYRVSA-N 0 0 195.247 0.657 20 30 ACEDRN C#CC(=O)N[C@H](C)c1nnc(C)s1 306588360 345465167 /nfs/dbraw/zinc/46/51/67/345465167.db2.gz NECYZSWAXMKFFY-RXMQYKEDSA-N 0 0 195.247 0.657 20 30 ACEDRN C#CC[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](C)C1 306588861 345465570 /nfs/dbraw/zinc/46/55/70/345465570.db2.gz NVUMMINSSXRUID-DTWKUNHWSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](C)C1 306588867 345465611 /nfs/dbraw/zinc/46/56/11/345465611.db2.gz NVUMMINSSXRUID-IUCAKERBSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 306588854 345465664 /nfs/dbraw/zinc/46/56/64/345465664.db2.gz NVUMMINSSXRUID-BDAKNGLRSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 306588874 345465743 /nfs/dbraw/zinc/46/57/43/345465743.db2.gz NVUMMINSSXRUID-RKDXNWHRSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CCNC(=O)c1ccc(C#N)[nH]1 306589740 345467162 /nfs/dbraw/zinc/46/71/62/345467162.db2.gz OTSPMBVRFGXIFB-UHFFFAOYSA-N 0 0 173.175 0.249 20 30 ACEDRN C#CC(=O)NCc1ccnc(C)n1 306590010 345467542 /nfs/dbraw/zinc/46/75/42/345467542.db2.gz PAGQGUYMVGJRMJ-UHFFFAOYSA-N 0 0 175.191 0.034 20 30 ACEDRN CNC(=O)c1ccc(C#N)s1 306590572 345467693 /nfs/dbraw/zinc/46/76/93/345467693.db2.gz PNBCQYMUTJKEHY-UHFFFAOYSA-N 0 0 166.205 0.979 20 30 ACEDRN CC#CC(=O)NCc1ccncc1 306590617 345468148 /nfs/dbraw/zinc/46/81/48/345468148.db2.gz VCNJCCTYAVFTFF-UHFFFAOYSA-N 0 0 174.203 0.721 20 30 ACEDRN Cc1ncc(CN(C)CC#N)cn1 306592051 345469208 /nfs/dbraw/zinc/46/92/08/345469208.db2.gz QPHBESVUVMCVLO-UHFFFAOYSA-N 0 0 176.223 0.740 20 30 ACEDRN C[C@H](CO)NN=C1CCCC1 306598977 345475179 /nfs/dbraw/zinc/47/51/79/345475179.db2.gz QRDREPISQUJJOJ-SSDOTTSWSA-N 0 0 156.229 0.887 20 30 ACEDRN CS[C@@H](C)C(=O)NC1(C#N)CC1 306596666 345472920 /nfs/dbraw/zinc/47/29/20/345472920.db2.gz VMXAZBVNSZGOEY-LURJTMIESA-N 0 0 184.264 0.910 20 30 ACEDRN CS[C@H](C)C(=O)NC1(C#N)CC1 306596667 345473002 /nfs/dbraw/zinc/47/30/02/345473002.db2.gz VMXAZBVNSZGOEY-ZCFIWIBFSA-N 0 0 184.264 0.910 20 30 ACEDRN CS/C=C/C(=O)N[C@@H](C)C#N 306598106 345474583 /nfs/dbraw/zinc/47/45/83/345474583.db2.gz OVWPSFCNZZWSBN-YUDCMIJISA-N 0 0 170.237 0.891 20 30 ACEDRN C[C@@H](CO)NN=C1CCCC1 306598978 345475221 /nfs/dbraw/zinc/47/52/21/345475221.db2.gz QRDREPISQUJJOJ-ZETCQYMHSA-N 0 0 156.229 0.887 20 30 ACEDRN C#CC(=O)Nc1c[nH]ccc1=O 306600106 345476396 /nfs/dbraw/zinc/47/63/96/345476396.db2.gz ZDPAMTVNFZYOBP-UHFFFAOYSA-N 0 0 162.148 0.359 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)SC 306603066 345478478 /nfs/dbraw/zinc/47/84/78/345478478.db2.gz MBNSNWBZUGPOSX-RQJHMYQMSA-N 0 0 171.265 0.876 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)SC 306603064 345478484 /nfs/dbraw/zinc/47/84/84/345478484.db2.gz MBNSNWBZUGPOSX-NKWVEPMBSA-N 0 0 171.265 0.876 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)SC 306603065 345478509 /nfs/dbraw/zinc/47/85/09/345478509.db2.gz MBNSNWBZUGPOSX-RNFRBKRXSA-N 0 0 171.265 0.876 20 30 ACEDRN C#C[C@H](NC(=O)[C@H](C)O)C(C)C 306602553 345478632 /nfs/dbraw/zinc/47/86/32/345478632.db2.gz LLSFSWMTOKATRN-YUMQZZPRSA-N 0 0 169.224 0.141 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H](C)O)C(C)C 306602552 345478644 /nfs/dbraw/zinc/47/86/44/345478644.db2.gz LLSFSWMTOKATRN-JGVFFNPUSA-N 0 0 169.224 0.141 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)SC 306603063 345478861 /nfs/dbraw/zinc/47/88/61/345478861.db2.gz MBNSNWBZUGPOSX-BQBZGAKWSA-N 0 0 171.265 0.876 20 30 ACEDRN N#Cc1nccc(N2CCCCN2)n1 306604006 345479570 /nfs/dbraw/zinc/47/95/70/345479570.db2.gz DRUGEVDOOROELV-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN N#CCCNC(=O)c1nccs1 306605466 345480563 /nfs/dbraw/zinc/48/05/63/345480563.db2.gz PWJSYAYITVAGGJ-UHFFFAOYSA-N 0 0 181.220 0.787 20 30 ACEDRN C#CCOC(=O)c1cnccn1 306606773 345481889 /nfs/dbraw/zinc/48/18/89/345481889.db2.gz RZBJMYOIPQLAOY-UHFFFAOYSA-N 0 0 162.148 0.267 20 30 ACEDRN CC#CC(=O)N[C@@H](C)[C@H]1CCOC1 306607710 345482096 /nfs/dbraw/zinc/48/20/96/345482096.db2.gz UTDNTHBCAJSKMX-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@]1(F)CCOC1 306607955 345482168 /nfs/dbraw/zinc/48/21/68/345482168.db2.gz VCRCIMVBXLOXDX-SVRRBLITSA-N 0 0 187.170 0.570 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@@H]1CCOC1 306607711 345482218 /nfs/dbraw/zinc/48/22/18/345482218.db2.gz UTDNTHBCAJSKMX-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@]1(F)CCOC1 306607963 345482265 /nfs/dbraw/zinc/48/22/65/345482265.db2.gz VCRCIMVBXLOXDX-XPUUQOCRSA-N 0 0 187.170 0.570 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@H]1CCOC1 306607708 345482340 /nfs/dbraw/zinc/48/23/40/345482340.db2.gz UTDNTHBCAJSKMX-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@]1(F)CCOC1 306607939 345482384 /nfs/dbraw/zinc/48/23/84/345482384.db2.gz VCRCIMVBXLOXDX-HTRCEHHLSA-N 0 0 187.170 0.570 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@]1(F)CCOC1 306607947 345482416 /nfs/dbraw/zinc/48/24/16/345482416.db2.gz VCRCIMVBXLOXDX-POYBYMJQSA-N 0 0 187.170 0.570 20 30 ACEDRN CC#CC(=O)N[C@@H](C)[C@@H]1CCOC1 306607709 345482453 /nfs/dbraw/zinc/48/24/53/345482453.db2.gz UTDNTHBCAJSKMX-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NC 306608820 345482767 /nfs/dbraw/zinc/48/27/67/345482767.db2.gz JOJHOMPQACTZJC-RXMQYKEDSA-N 0 0 144.174 0.422 20 30 ACEDRN CN(CC(=O)NO)c1ccccc1 306608702 345482835 /nfs/dbraw/zinc/48/28/35/345482835.db2.gz WUFBLQIXXUFNRE-UHFFFAOYSA-N 0 0 180.207 0.628 20 30 ACEDRN CCn1cnnc1SCC#N 306609272 345483289 /nfs/dbraw/zinc/48/32/89/345483289.db2.gz XXGSPKQEXCNDJZ-UHFFFAOYSA-N 0 0 168.225 0.914 20 30 ACEDRN N#Cc1ccc(=O)n(CC(F)F)c1 306609511 345484008 /nfs/dbraw/zinc/48/40/08/345484008.db2.gz YLYAKWTTYBVZBF-UHFFFAOYSA-N 0 0 184.145 0.985 20 30 ACEDRN C#CCN(C)c1cc(Cl)nc(N)n1 306611846 345486081 /nfs/dbraw/zinc/48/60/81/345486081.db2.gz HGJYPWMTQCAMDS-UHFFFAOYSA-N 0 0 196.641 0.782 20 30 ACEDRN N#C[C@]1(F)CCN(C(N)=O)C1 306613706 345487458 /nfs/dbraw/zinc/48/74/58/345487458.db2.gz LBAIMMWABZYXOA-ZCFIWIBFSA-N 0 0 157.148 0.003 20 30 ACEDRN N#C[C@@]1(F)CCN(C(N)=O)C1 306613705 345487671 /nfs/dbraw/zinc/48/76/71/345487671.db2.gz LBAIMMWABZYXOA-LURJTMIESA-N 0 0 157.148 0.003 20 30 ACEDRN C#CCN(C)Cc1ccon1 306616184 345489873 /nfs/dbraw/zinc/48/98/73/345489873.db2.gz OOUZBHJPXBQSQL-UHFFFAOYSA-N 0 0 150.181 0.740 20 30 ACEDRN OCCCON=C1CCC1 306617603 345491462 /nfs/dbraw/zinc/49/14/62/345491462.db2.gz QWXCBGKMUFIDME-UHFFFAOYSA-N 0 0 143.186 0.925 20 30 ACEDRN C/C=C(/CC)C(=O)NCC#N 306618723 345491847 /nfs/dbraw/zinc/49/18/47/345491847.db2.gz TXKBNPKIAOBUPC-CLTKARDFSA-N 0 0 152.197 0.982 20 30 ACEDRN Cn1cc(CON=C2CCC2)nn1 306619172 345492328 /nfs/dbraw/zinc/49/23/28/345492328.db2.gz UOONHMXSYYUXCH-UHFFFAOYSA-N 0 0 180.211 0.872 20 30 ACEDRN N#Cc1cc(N2CCCCN2)ncn1 306624195 345495904 /nfs/dbraw/zinc/49/59/04/345495904.db2.gz BYUOCJCZTJRWQH-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN C[C@H](C#N)CNc1nccc(CO)n1 306625487 345496977 /nfs/dbraw/zinc/49/69/77/345496977.db2.gz GXVCSWGTSWNKLD-SSDOTTSWSA-N 0 0 192.222 0.540 20 30 ACEDRN N#C[C@]1(C[C@H](O)CF)CCCC1=O 306625561 345497038 /nfs/dbraw/zinc/49/70/38/345497038.db2.gz GWWKMKIHHOEVAK-IONNQARKSA-N 0 0 185.198 0.970 20 30 ACEDRN CC[S@@](C)(=O)=NC(=O)CC#N 306625367 345497052 /nfs/dbraw/zinc/49/70/52/345497052.db2.gz GQUHAMNAQLKFIE-LLVKDONJSA-N 0 0 174.225 0.544 20 30 ACEDRN N#C[C@@]1(C[C@@H](O)CF)CCCC1=O 306625559 345497106 /nfs/dbraw/zinc/49/71/06/345497106.db2.gz GWWKMKIHHOEVAK-APPZFPTMSA-N 0 0 185.198 0.970 20 30 ACEDRN N#C[C@]1(C[C@@H](O)CF)CCCC1=O 306625562 345497234 /nfs/dbraw/zinc/49/72/34/345497234.db2.gz GWWKMKIHHOEVAK-VXNVDRBHSA-N 0 0 185.198 0.970 20 30 ACEDRN N#C[C@@]1(C[C@H](O)CF)CCCC1=O 306625560 345497248 /nfs/dbraw/zinc/49/72/48/345497248.db2.gz GWWKMKIHHOEVAK-CBAPKCEASA-N 0 0 185.198 0.970 20 30 ACEDRN CC[S@](C)(=O)=NC(=O)CC#N 306625369 345497273 /nfs/dbraw/zinc/49/72/73/345497273.db2.gz GQUHAMNAQLKFIE-NSHDSACASA-N 0 0 174.225 0.544 20 30 ACEDRN C[C@@H](C#N)CNc1nccc(CO)n1 306625491 345497303 /nfs/dbraw/zinc/49/73/03/345497303.db2.gz GXVCSWGTSWNKLD-ZETCQYMHSA-N 0 0 192.222 0.540 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)C(C)(C)C1 306627773 345499062 /nfs/dbraw/zinc/49/90/62/345499062.db2.gz JAMOCERRXQAMTP-HTQZYQBOSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@H](O)C(C)(C)C1 306627778 345499088 /nfs/dbraw/zinc/49/90/88/345499088.db2.gz JAMOCERRXQAMTP-YUMQZZPRSA-N 0 0 199.250 0.328 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)C(C)(C)C1 306627776 345499361 /nfs/dbraw/zinc/49/93/61/345499361.db2.gz JAMOCERRXQAMTP-SFYZADRCSA-N 0 0 199.250 0.328 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@@H](OC)C1(C)C 306628876 345499550 /nfs/dbraw/zinc/49/95/50/345499550.db2.gz KXJKMZKEJDTWFE-JGVFFNPUSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H](OC)C1(C)C 306628877 345499556 /nfs/dbraw/zinc/49/95/56/345499556.db2.gz KXJKMZKEJDTWFE-SFYZADRCSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CC(=O)N[C@H]1C[C@H](OC)C1(C)C 306628878 345499621 /nfs/dbraw/zinc/49/96/21/345499621.db2.gz KXJKMZKEJDTWFE-YUMQZZPRSA-N 0 0 181.235 0.549 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@@H](OC)C1(C)C 306628875 345499707 /nfs/dbraw/zinc/49/97/07/345499707.db2.gz KXJKMZKEJDTWFE-HTQZYQBOSA-N 0 0 181.235 0.549 20 30 ACEDRN C[C@@H](O)CNc1cc(C#N)cnn1 306632238 345502021 /nfs/dbraw/zinc/50/20/21/345502021.db2.gz BCDJCORGYZJMEN-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@H](O)CNc1cc(C#N)cnn1 306632237 345502216 /nfs/dbraw/zinc/50/22/16/345502216.db2.gz BCDJCORGYZJMEN-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN N#CCCn1ccc(NC(N)=O)n1 306633583 345502781 /nfs/dbraw/zinc/50/27/81/345502781.db2.gz RWUBZXUTFRJURZ-UHFFFAOYSA-N 0 0 179.183 0.287 20 30 ACEDRN O=C(NCC#CCO)C1CCCC1 306634933 345503256 /nfs/dbraw/zinc/50/32/56/345503256.db2.gz XRZUTSLEMIRDMI-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN N#CCC(=O)N1CCC(C#N)CC1 306635704 345503810 /nfs/dbraw/zinc/50/38/10/345503810.db2.gz DHDLLDDJTJRPCB-UHFFFAOYSA-N 0 0 177.207 0.662 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@@H](C)O 306635315 345503839 /nfs/dbraw/zinc/50/38/39/345503839.db2.gz ZKTPRAXBJKYVGJ-SVRRBLITSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@@H](C)O 306635314 345503859 /nfs/dbraw/zinc/50/38/59/345503859.db2.gz ZKTPRAXBJKYVGJ-HTRCEHHLSA-N 0 0 170.212 0.176 20 30 ACEDRN CCC1(O)CN(C(=O)[C@H](C)C#N)C1 306637705 345505865 /nfs/dbraw/zinc/50/58/65/345505865.db2.gz BSYMBTZWOFUIBZ-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN Cn1ncc(C(=O)NO)c1C1CC1 306638268 345505895 /nfs/dbraw/zinc/50/58/95/345505895.db2.gz MXASKYAVWMNXQB-UHFFFAOYSA-N 0 0 181.195 0.417 20 30 ACEDRN CCC1(O)CN(C(=O)[C@@H](C)C#N)C1 306637707 345506033 /nfs/dbraw/zinc/50/60/33/345506033.db2.gz BSYMBTZWOFUIBZ-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CC(=O)NCc1cccn1C 306640330 345508862 /nfs/dbraw/zinc/50/88/62/345508862.db2.gz JSGANVJHKSJYRT-UHFFFAOYSA-N 0 0 162.192 0.275 20 30 ACEDRN C=C(C)CNC(=S)NN(C)C 306640711 345509423 /nfs/dbraw/zinc/50/94/23/345509423.db2.gz KMCCQECIHNRXQK-UHFFFAOYSA-N 0 0 173.285 0.503 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCC=CO1 306643348 345511415 /nfs/dbraw/zinc/51/14/15/345511415.db2.gz WJMXBZMQWUVGCC-MRVPVSSYSA-N 0 0 180.207 0.661 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCC=CO1 306643349 345511702 /nfs/dbraw/zinc/51/17/02/345511702.db2.gz WJMXBZMQWUVGCC-QMMMGPOBSA-N 0 0 180.207 0.661 20 30 ACEDRN CNc1nc(C(=O)OCC#N)cs1 306644535 345513634 /nfs/dbraw/zinc/51/36/34/345513634.db2.gz ZXEZLZYCSQIVEO-UHFFFAOYSA-N 0 0 197.219 0.865 20 30 ACEDRN CO[C@H](C)CNc1ncncc1C#N 306646744 345515458 /nfs/dbraw/zinc/51/54/58/345515458.db2.gz DDDNYFJUCBJVRJ-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CC[C@H](O)CNc1ccc(C#N)nn1 306646998 345515509 /nfs/dbraw/zinc/51/55/09/345515509.db2.gz BJJSCTOFYMNTFZ-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN COCc1cccc(C(=O)NO)c1 306646843 345515748 /nfs/dbraw/zinc/51/57/48/345515748.db2.gz BBIZECSXDIQVEM-UHFFFAOYSA-N 0 0 181.191 0.952 20 30 ACEDRN CO[C@@H](C)CNc1ncncc1C#N 306646746 345515746 /nfs/dbraw/zinc/51/57/46/345515746.db2.gz DDDNYFJUCBJVRJ-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN COc1ccc(C#N)nc1N 306648615 345516361 /nfs/dbraw/zinc/51/63/61/345516361.db2.gz GVFYRYDJVSEREX-UHFFFAOYSA-N 0 0 149.153 0.544 20 30 ACEDRN C#CCNC(=O)NC1CC(C)C1 306651552 345518385 /nfs/dbraw/zinc/51/83/85/345518385.db2.gz GDFZUYWHPSUZDY-UHFFFAOYSA-N 0 0 166.224 0.717 20 30 ACEDRN C#CCNC(=O)N1CCC1(C)C 306651148 345518461 /nfs/dbraw/zinc/51/84/61/345518461.db2.gz FRGAAOOWEKZGIR-UHFFFAOYSA-N 0 0 166.224 0.814 20 30 ACEDRN C[C@H](CO)Nc1ccnc(C#N)n1 306657213 345522534 /nfs/dbraw/zinc/52/25/34/345522534.db2.gz MLBLBLRDCVVQEH-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN N#CCCNc1nccnc1C#N 306656817 345522546 /nfs/dbraw/zinc/52/25/46/345522546.db2.gz JHPUDNGYCJGINS-UHFFFAOYSA-N 0 0 173.179 0.674 20 30 ACEDRN C[C@@H](CO)Nc1ccnc(C#N)n1 306657211 345522699 /nfs/dbraw/zinc/52/26/99/345522699.db2.gz MLBLBLRDCVVQEH-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN CC1(C)OCC[C@]12O[C@@H]2C#N 306657715 345522971 /nfs/dbraw/zinc/52/29/71/345522971.db2.gz KEJMZJVOTYCGGF-HTRCEHHLSA-N 0 0 153.181 0.846 20 30 ACEDRN CC1(C)OCC[C@]12O[C@H]2C#N 306657716 345523458 /nfs/dbraw/zinc/52/34/58/345523458.db2.gz KEJMZJVOTYCGGF-POYBYMJQSA-N 0 0 153.181 0.846 20 30 ACEDRN CC1(C)OCC[C@@]12O[C@H]2C#N 306657718 345523534 /nfs/dbraw/zinc/52/35/34/345523534.db2.gz KEJMZJVOTYCGGF-XPUUQOCRSA-N 0 0 153.181 0.846 20 30 ACEDRN CC1(C)OCC[C@@]12O[C@@H]2C#N 306657717 345523538 /nfs/dbraw/zinc/52/35/38/345523538.db2.gz KEJMZJVOTYCGGF-SVRRBLITSA-N 0 0 153.181 0.846 20 30 ACEDRN CN(c1cc(C#N)cnn1)C1CC1 306659461 345524536 /nfs/dbraw/zinc/52/45/36/345524536.db2.gz PBXMXACHNXLWOK-UHFFFAOYSA-N 0 0 174.207 0.947 20 30 ACEDRN CN(CCC#N)c1ccc(C#N)nn1 306661843 345526647 /nfs/dbraw/zinc/52/66/47/345526647.db2.gz SLFZGHNWSNRVCQ-UHFFFAOYSA-N 0 0 187.206 0.698 20 30 ACEDRN CN(C(=O)CC#N)c1cnn(C)c1 306664572 345528233 /nfs/dbraw/zinc/52/82/33/345528233.db2.gz SBZJIAJPXKGMKG-UHFFFAOYSA-N 0 0 178.195 0.297 20 30 ACEDRN CC(C)(O)CNc1cc(C#N)cnn1 306665978 345528764 /nfs/dbraw/zinc/52/87/64/345528764.db2.gz YVMXFKXVENPUSI-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN C#CCONC(=O)c1cc[nH]c1C 306668617 345531313 /nfs/dbraw/zinc/53/13/13/345531313.db2.gz KQJMIKKXGYVLOW-UHFFFAOYSA-N 0 0 178.191 0.618 20 30 ACEDRN C[C@H]1CCN1C(=O)NC[C@@H](C)C#N 306669413 345531743 /nfs/dbraw/zinc/53/17/43/345531743.db2.gz WWUWEKQSSSYHFU-YUMQZZPRSA-N 0 0 181.239 0.950 20 30 ACEDRN N#Cc1c[nH]cc(N)c1=O 306669213 345531808 /nfs/dbraw/zinc/53/18/08/345531808.db2.gz BBOIDXMKCOTXBM-UHFFFAOYSA-N 0 0 135.126 0.241 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CC[C@H]1C 306669411 345531846 /nfs/dbraw/zinc/53/18/46/345531846.db2.gz WWUWEKQSSSYHFU-JGVFFNPUSA-N 0 0 181.239 0.950 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CC[C@@H]1C 306669412 345531872 /nfs/dbraw/zinc/53/18/72/345531872.db2.gz WWUWEKQSSSYHFU-SFYZADRCSA-N 0 0 181.239 0.950 20 30 ACEDRN CCNC(=O)N1CC[C@](F)(C#N)C1 306674092 345535493 /nfs/dbraw/zinc/53/54/93/345535493.db2.gz PJESQXNYSZFBFV-QMMMGPOBSA-N 0 0 185.202 0.653 20 30 ACEDRN CCNC(=O)N1CC[C@@](F)(C#N)C1 306674091 345535693 /nfs/dbraw/zinc/53/56/93/345535693.db2.gz PJESQXNYSZFBFV-MRVPVSSYSA-N 0 0 185.202 0.653 20 30 ACEDRN C#CCOC(=O)c1c(C)noc1N 306674090 345535758 /nfs/dbraw/zinc/53/57/58/345535758.db2.gz PIVIXJIBFXZCSP-UHFFFAOYSA-N 0 0 180.163 0.355 20 30 ACEDRN CC#CC(=O)NC(C)(C)C(=O)OC 306674971 345537073 /nfs/dbraw/zinc/53/70/73/345537073.db2.gz RQAAZGGRXZBJAB-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN CCONC(=O)c1ccc(C#N)o1 306675187 345537469 /nfs/dbraw/zinc/53/74/69/345537469.db2.gz SBEKYHLDJHARRE-UHFFFAOYSA-N 0 0 180.163 0.833 20 30 ACEDRN CCC#C[C@H](C)N1CCNC(=O)C1 306676274 345538830 /nfs/dbraw/zinc/53/88/30/345538830.db2.gz VSJSQWJRUZPDEE-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN CCC#C[C@@H](C)N1CCNC(=O)C1 306676273 345538866 /nfs/dbraw/zinc/53/88/66/345538866.db2.gz VSJSQWJRUZPDEE-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN C#CCNC(=O)[C@@H]1CC1(Cl)Cl 306677459 345539654 /nfs/dbraw/zinc/53/96/54/345539654.db2.gz YXWXPQQDYVABEW-YFKPBYRVSA-N 0 0 192.045 0.930 20 30 ACEDRN C#CCNC(=O)[C@H]1CC1(Cl)Cl 306677458 345539771 /nfs/dbraw/zinc/53/97/71/345539771.db2.gz YXWXPQQDYVABEW-RXMQYKEDSA-N 0 0 192.045 0.930 20 30 ACEDRN CS(=O)(=O)c1nccn1CCC#N 306678955 345540800 /nfs/dbraw/zinc/54/08/00/345540800.db2.gz AVXTZQPBYZQLIR-UHFFFAOYSA-N 0 0 199.235 0.200 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)CC#N 306683216 345544397 /nfs/dbraw/zinc/54/43/97/345544397.db2.gz VAOLIHMROJERPY-VIFPVBQESA-N 0 0 164.208 0.818 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)CC#N 306683215 345544603 /nfs/dbraw/zinc/54/46/03/345544603.db2.gz VAOLIHMROJERPY-SECBINFHSA-N 0 0 164.208 0.818 20 30 ACEDRN C=C(CO)C(=O)NC(C)C 306684238 345545759 /nfs/dbraw/zinc/54/57/59/345545759.db2.gz ZENNHKMUWGMNQG-UHFFFAOYSA-N 0 0 143.186 0.060 20 30 ACEDRN Cc1nnc(N(C)C[C@@H](C)C#N)o1 306686198 345546864 /nfs/dbraw/zinc/54/68/64/345546864.db2.gz FVPQKBJRZMAHDU-LURJTMIESA-N 0 0 180.211 0.974 20 30 ACEDRN Cc1nnc(N(C)C[C@H](C)C#N)o1 306686199 345547163 /nfs/dbraw/zinc/54/71/63/345547163.db2.gz FVPQKBJRZMAHDU-ZCFIWIBFSA-N 0 0 180.211 0.974 20 30 ACEDRN N#CCC(=O)N1CC(F)C1 306686824 345547681 /nfs/dbraw/zinc/54/76/81/345547681.db2.gz GRRRANMKBGUBLP-UHFFFAOYSA-N 0 0 142.133 0.080 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@H](C)OC 306688883 345548151 /nfs/dbraw/zinc/54/81/51/345548151.db2.gz KBKJFMLSQZURBP-RQJHMYQMSA-N 0 0 155.197 0.159 20 30 ACEDRN C#CC(=O)N[C@H](C)[C@@H](C)OC 306688882 345548369 /nfs/dbraw/zinc/54/83/69/345548369.db2.gz KBKJFMLSQZURBP-RNFRBKRXSA-N 0 0 155.197 0.159 20 30 ACEDRN CNC(=O)Cn1cc(C)c(C#N)c1 306690535 345549712 /nfs/dbraw/zinc/54/97/12/345549712.db2.gz MOVYIPDCAVIXDS-UHFFFAOYSA-N 0 0 177.207 0.414 20 30 ACEDRN C[C@@H](O)CN(C)c1ccncc1C#N 306692165 345549947 /nfs/dbraw/zinc/54/99/47/345549947.db2.gz RDSWRXJIGKDWSH-MRVPVSSYSA-N 0 0 191.234 0.770 20 30 ACEDRN CC(C)c1cc(C(=O)NO)[nH]n1 306691859 345550237 /nfs/dbraw/zinc/55/02/37/345550237.db2.gz OMDMKXMKHAASNP-UHFFFAOYSA-N 0 0 169.184 0.652 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCCOC1 306692695 345550400 /nfs/dbraw/zinc/55/04/00/345550400.db2.gz QEAIOKJQKVJTIM-QMMMGPOBSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CC(=O)NC[C@H]1CCCOC1 306692694 345550461 /nfs/dbraw/zinc/55/04/61/345550461.db2.gz QEAIOKJQKVJTIM-MRVPVSSYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnsn1 306692547 345550508 /nfs/dbraw/zinc/55/05/08/345550508.db2.gz PZEYWJFNVJWTAQ-RXMQYKEDSA-N 0 0 181.220 0.290 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnsn1 306692548 345550682 /nfs/dbraw/zinc/55/06/82/345550682.db2.gz PZEYWJFNVJWTAQ-YFKPBYRVSA-N 0 0 181.220 0.290 20 30 ACEDRN CC#CCNC(=O)C1CCC1 306693143 345551400 /nfs/dbraw/zinc/55/14/00/345551400.db2.gz QWGONMTZKHDKIX-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN CC#CC(=O)NC1CC(F)(F)C1 306693987 345551841 /nfs/dbraw/zinc/55/18/41/345551841.db2.gz SBOUHZOXKSQMTD-UHFFFAOYSA-N 0 0 173.162 0.924 20 30 ACEDRN N#Cc1nccnc1N1CC(F)C1 306695473 345552321 /nfs/dbraw/zinc/55/23/21/345552321.db2.gz UYYUTIDJWXJZIO-UHFFFAOYSA-N 0 0 178.170 0.506 20 30 ACEDRN CC[C@@H](O)CNc1ncncc1C#N 306695800 345552456 /nfs/dbraw/zinc/55/24/56/345552456.db2.gz VSHSQDUFWKEEDR-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@H](O)CNc1ncncc1C#N 306695801 345552736 /nfs/dbraw/zinc/55/27/36/345552736.db2.gz VSHSQDUFWKEEDR-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN CC#CC(=O)N[C@@H]1CSC[C@H]1C 306695971 345552764 /nfs/dbraw/zinc/55/27/64/345552764.db2.gz VUKNURGJONCYNJ-HTQZYQBOSA-N 0 0 183.276 0.877 20 30 ACEDRN CC#CC(=O)N[C@H]1CSC[C@H]1C 306695973 345552901 /nfs/dbraw/zinc/55/29/01/345552901.db2.gz VUKNURGJONCYNJ-SFYZADRCSA-N 0 0 183.276 0.877 20 30 ACEDRN CC#CC(=O)N[C@@H]1CSC[C@@H]1C 306695972 345553001 /nfs/dbraw/zinc/55/30/01/345553001.db2.gz VUKNURGJONCYNJ-JGVFFNPUSA-N 0 0 183.276 0.877 20 30 ACEDRN O=C[C@@]1(CCO)CCCS1 306697820 345553226 /nfs/dbraw/zinc/55/32/26/345553226.db2.gz CUDPWWOAGXSANU-ZETCQYMHSA-N 0 0 160.238 0.834 20 30 ACEDRN O=C[C@]1(CCO)CCCS1 306697815 345553361 /nfs/dbraw/zinc/55/33/61/345553361.db2.gz CUDPWWOAGXSANU-SSDOTTSWSA-N 0 0 160.238 0.834 20 30 ACEDRN COC(=O)N1CC(C)(C#N)C1 306699898 345554783 /nfs/dbraw/zinc/55/47/83/345554783.db2.gz FJNOHSUGPUQYPX-UHFFFAOYSA-N 0 0 154.169 0.598 20 30 ACEDRN CCC1(C(=O)N[C@@H](C)C#N)COC1 306701876 345556501 /nfs/dbraw/zinc/55/65/01/345556501.db2.gz ZKZYUPDCMAWPNN-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN C#CC(=O)N1CCS[C@@H](C)CC1 306706543 345559882 /nfs/dbraw/zinc/55/98/82/345559882.db2.gz IYYFTKSQILYNEU-QMMMGPOBSA-N 0 0 183.276 0.974 20 30 ACEDRN C[C@@H](O)C(=O)NCC(C)(C)C#N 306706684 345560156 /nfs/dbraw/zinc/56/01/56/345560156.db2.gz JFJITTADHXFUPJ-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@H](O)C(=O)NCC(C)(C)C#N 306706678 345560177 /nfs/dbraw/zinc/56/01/77/345560177.db2.gz JFJITTADHXFUPJ-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN Cc1nc(NCCO)ccc1C#N 306707499 345561209 /nfs/dbraw/zinc/56/12/09/345561209.db2.gz MXLYVESAQLQTND-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C[C@H](CCO)Nc1ncncc1C#N 306708377 345561798 /nfs/dbraw/zinc/56/17/98/345561798.db2.gz OGHHFLMMGNWHKU-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@@H](CCO)Nc1ncncc1C#N 306708378 345562022 /nfs/dbraw/zinc/56/20/22/345562022.db2.gz OGHHFLMMGNWHKU-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C#Cc1ccc(C(=O)NCC)cn1 306713357 345565907 /nfs/dbraw/zinc/56/59/07/345565907.db2.gz VLOWPBSAXPUGQU-UHFFFAOYSA-N 0 0 174.203 0.813 20 30 ACEDRN C#CC(=O)Nc1cnn(CCC)c1 306714451 345566874 /nfs/dbraw/zinc/56/68/74/345566874.db2.gz XBMRLEUXLMUYNO-UHFFFAOYSA-N 0 0 177.207 0.865 20 30 ACEDRN C#CC(=O)NC[C@](C)(O)C(F)(F)F 306716307 345568874 /nfs/dbraw/zinc/56/88/74/345568874.db2.gz TUXMTNYFBZKVEU-LURJTMIESA-N 0 0 195.140 0.049 20 30 ACEDRN C#CC(=O)NC[C@@](C)(O)C(F)(F)F 306716308 345569033 /nfs/dbraw/zinc/56/90/33/345569033.db2.gz TUXMTNYFBZKVEU-ZCFIWIBFSA-N 0 0 195.140 0.049 20 30 ACEDRN CC#CC(=O)N1CCCO[C@@H](C)C1 306717282 345569151 /nfs/dbraw/zinc/56/91/51/345569151.db2.gz VBISKDYZYHIFCA-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN N#Cc1cc(N2CCC2)ncn1 306717596 345569183 /nfs/dbraw/zinc/56/91/83/345569183.db2.gz VHWSUTOVUANRCA-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN CC#CC(=O)N1CCCO[C@H](C)C1 306717281 345569372 /nfs/dbraw/zinc/56/93/72/345569372.db2.gz VBISKDYZYHIFCA-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN N#CCc1cccc(NCCO)n1 306718018 345569802 /nfs/dbraw/zinc/56/98/02/345569802.db2.gz VTLSYBHVRHVMLL-UHFFFAOYSA-N 0 0 177.207 0.552 20 30 ACEDRN C#CC(=O)NCC(F)(F)C(F)F 306719150 345570157 /nfs/dbraw/zinc/57/01/57/345570157.db2.gz XCVNVCRSEYDMEA-UHFFFAOYSA-N 0 0 183.104 0.636 20 30 ACEDRN C#CCN(C)Cc1ncc[nH]1 306719365 345570755 /nfs/dbraw/zinc/57/07/55/345570755.db2.gz XSDCSCFOFBAVQQ-UHFFFAOYSA-N 0 0 149.197 0.475 20 30 ACEDRN N#CCOC(=O)c1ccncc1N 306719381 345570896 /nfs/dbraw/zinc/57/08/96/345570896.db2.gz XUXVKGLTQJYEOT-UHFFFAOYSA-N 0 0 177.163 0.344 20 30 ACEDRN N#Cc1ccc(N[C@@H]2CCOC2)nn1 306720949 345571932 /nfs/dbraw/zinc/57/19/32/345571932.db2.gz DCYUHJMBVRNZQC-MRVPVSSYSA-N 0 0 190.206 0.549 20 30 ACEDRN CO[C@@H]1COCC[C@@]12O[C@H]2C#N 306720694 345571948 /nfs/dbraw/zinc/57/19/48/345571948.db2.gz NOBRBZWXCNCQEX-RNJXMRFFSA-N 0 0 169.180 0.083 20 30 ACEDRN N#Cc1ccc(N[C@H]2CCOC2)nn1 306720959 345571974 /nfs/dbraw/zinc/57/19/74/345571974.db2.gz DCYUHJMBVRNZQC-QMMMGPOBSA-N 0 0 190.206 0.549 20 30 ACEDRN CO[C@@H]1COCC[C@]12O[C@@H]2C#N 306720690 345572082 /nfs/dbraw/zinc/57/20/82/345572082.db2.gz NOBRBZWXCNCQEX-BWZBUEFSSA-N 0 0 169.180 0.083 20 30 ACEDRN CO[C@@H]1COCC[C@]12O[C@H]2C#N 306720695 345572092 /nfs/dbraw/zinc/57/20/92/345572092.db2.gz NOBRBZWXCNCQEX-XLPZGREQSA-N 0 0 169.180 0.083 20 30 ACEDRN CO[C@@H]1COCC[C@@]12O[C@@H]2C#N 306720692 345572204 /nfs/dbraw/zinc/57/22/04/345572204.db2.gz NOBRBZWXCNCQEX-PRJMDXOYSA-N 0 0 169.180 0.083 20 30 ACEDRN N#CCCNC(=O)C1=CCOCC1 306723880 345574081 /nfs/dbraw/zinc/57/40/81/345574081.db2.gz HRVXIWIVLVTDHX-UHFFFAOYSA-N 0 0 180.207 0.363 20 30 ACEDRN N#Cc1cccc(NCC#CCO)n1 306723859 345574110 /nfs/dbraw/zinc/57/41/10/345574110.db2.gz HPYJVFPBHPKPJT-UHFFFAOYSA-N 0 0 187.202 0.361 20 30 ACEDRN C[C@H](C#N)OC(=O)c1nccnc1N 306723387 345574132 /nfs/dbraw/zinc/57/41/32/345574132.db2.gz HBEKRVPNYGBETQ-RXMQYKEDSA-N 0 0 192.178 0.128 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1nccnc1N 306723388 345574143 /nfs/dbraw/zinc/57/41/43/345574143.db2.gz HBEKRVPNYGBETQ-YFKPBYRVSA-N 0 0 192.178 0.128 20 30 ACEDRN N#Cc1cc(C(=O)N2CCC2)c[nH]1 306724521 345574741 /nfs/dbraw/zinc/57/47/41/345574741.db2.gz ITEHQMQFQNFHNO-UHFFFAOYSA-N 0 0 175.191 0.732 20 30 ACEDRN C#CCNc1ccc2c(c1)C(=O)NC2 306724147 345574819 /nfs/dbraw/zinc/57/48/19/345574819.db2.gz IEONIKKKJYAWPN-UHFFFAOYSA-N 0 0 186.214 0.975 20 30 ACEDRN N#Cc1c[nH]nc1NCc1ccon1 306727070 345577395 /nfs/dbraw/zinc/57/73/95/345577395.db2.gz MLOFFOBTKRPYIM-UHFFFAOYSA-N 0 0 189.178 0.881 20 30 ACEDRN N#CCCNC(=O)C1=CCCCO1 306728981 345578771 /nfs/dbraw/zinc/57/87/71/345578771.db2.gz OBZIJVQNKYCMIV-UHFFFAOYSA-N 0 0 180.207 0.711 20 30 ACEDRN N#CCCNc1ncnc2n[nH]cc12 306729259 345578785 /nfs/dbraw/zinc/57/87/85/345578785.db2.gz OLWAGZHTEDEHNF-UHFFFAOYSA-N 0 0 188.194 0.678 20 30 ACEDRN C#CCNC(=S)N1CCOC[C@H]1C 306729742 345579186 /nfs/dbraw/zinc/57/91/86/345579186.db2.gz OYGWAUIXNOUXNT-MRVPVSSYSA-N 0 0 198.291 0.215 20 30 ACEDRN O=C[C@@]1(CO)CCCS1 306730063 345579190 /nfs/dbraw/zinc/57/91/90/345579190.db2.gz PCBDIGHSEFDDMR-ZCFIWIBFSA-N 0 0 146.211 0.443 20 30 ACEDRN O=C[C@]1(CO)CCCS1 306730062 345579244 /nfs/dbraw/zinc/57/92/44/345579244.db2.gz PCBDIGHSEFDDMR-LURJTMIESA-N 0 0 146.211 0.443 20 30 ACEDRN O=C(NO)c1csc(NC2CC2)n1 306730967 345579623 /nfs/dbraw/zinc/57/96/23/345579623.db2.gz PZWJUYGJUDKOAQ-UHFFFAOYSA-N 0 0 199.235 0.836 20 30 ACEDRN O=CC1(CCO)CCOCC1 306734293 345582020 /nfs/dbraw/zinc/58/20/20/345582020.db2.gz UQEIXUKBPMAZRO-UHFFFAOYSA-N 0 0 158.197 0.365 20 30 ACEDRN C[C@H](O)C[C@]1(C=O)CCCOC1 306737534 345584016 /nfs/dbraw/zinc/58/40/16/345584016.db2.gz ZCLOYYZKXGBGME-IUCAKERBSA-N 0 0 172.224 0.753 20 30 ACEDRN N#CCC(=O)N1CCOCC12CC2 306737017 345584041 /nfs/dbraw/zinc/58/40/41/345584041.db2.gz YIKMDONMYFQVIQ-UHFFFAOYSA-N 0 0 180.207 0.291 20 30 ACEDRN C[C@@H](O)C[C@]1(C=O)CCCOC1 306737530 345584233 /nfs/dbraw/zinc/58/42/33/345584233.db2.gz ZCLOYYZKXGBGME-BDAKNGLRSA-N 0 0 172.224 0.753 20 30 ACEDRN C[C@H](O)C[C@@]1(C=O)CCCOC1 306737532 345584318 /nfs/dbraw/zinc/58/43/18/345584318.db2.gz ZCLOYYZKXGBGME-DTWKUNHWSA-N 0 0 172.224 0.753 20 30 ACEDRN C[C@@H](O)C[C@@]1(C=O)CCCOC1 306737536 345584337 /nfs/dbraw/zinc/58/43/37/345584337.db2.gz ZCLOYYZKXGBGME-RKDXNWHRSA-N 0 0 172.224 0.753 20 30 ACEDRN C=CC[C@@H](C)n1cnc(N)n1 306746539 345589189 /nfs/dbraw/zinc/58/91/89/345589189.db2.gz BRMNOJBDPGMVOU-ZCFIWIBFSA-N 0 0 152.201 0.997 20 30 ACEDRN O=C(NO)[C@H]1CCc2c[nH]nc2C1 306750238 345590769 /nfs/dbraw/zinc/59/07/69/345590769.db2.gz GJNWVCCHFBVIRI-YFKPBYRVSA-N 0 0 181.195 0.020 20 30 ACEDRN O=C(NO)[C@@H]1CCc2c[nH]nc2C1 306750227 345590796 /nfs/dbraw/zinc/59/07/96/345590796.db2.gz GJNWVCCHFBVIRI-RXMQYKEDSA-N 0 0 181.195 0.020 20 30 ACEDRN COC(=O)NCC1(C#N)CC1 306752164 345592231 /nfs/dbraw/zinc/59/22/31/345592231.db2.gz OCIJVLIZNXEFMI-UHFFFAOYSA-N 0 0 154.169 0.646 20 30 ACEDRN CC1=C(C(=O)NCC#N)SCCO1 306753905 345592912 /nfs/dbraw/zinc/59/29/12/345592912.db2.gz JXZWCYJDKYWAPE-UHFFFAOYSA-N 0 0 198.247 0.621 20 30 ACEDRN CC#CCNC(=O)c1ncccn1 306756866 345593492 /nfs/dbraw/zinc/59/34/92/345593492.db2.gz MSTIIEVMHCKAEU-UHFFFAOYSA-N 0 0 175.191 0.230 20 30 ACEDRN Cc1cc(NCCO)cc(C#N)n1 306757127 345594161 /nfs/dbraw/zinc/59/41/61/345594161.db2.gz RIMWVWFNFVURFM-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C#CC(=O)Nc1cccnc1OC 306757164 345594252 /nfs/dbraw/zinc/59/42/52/345594252.db2.gz RPGDBOOUPMFSAQ-UHFFFAOYSA-N 0 0 176.175 0.662 20 30 ACEDRN N#Cc1nccc(SC2COC2)n1 306758369 345594503 /nfs/dbraw/zinc/59/45/03/345594503.db2.gz UOLYCMWGFPLWFX-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C(C)(C)C#N 306758174 345594648 /nfs/dbraw/zinc/59/46/48/345594648.db2.gz OFIHSDXNKCZOPV-ZETCQYMHSA-N 0 0 179.223 0.812 20 30 ACEDRN C[C@H](C#N)CNC(=O)C(C)(C)C#N 306758173 345594672 /nfs/dbraw/zinc/59/46/72/345594672.db2.gz OFIHSDXNKCZOPV-SSDOTTSWSA-N 0 0 179.223 0.812 20 30 ACEDRN CC[C@H](O)CN1CC[C@@](F)(C#N)C1 306758993 345595162 /nfs/dbraw/zinc/59/51/62/345595162.db2.gz OZXWEFGSROQDPX-DTWKUNHWSA-N 0 0 186.230 0.695 20 30 ACEDRN CC[C@H](O)CN1CC[C@](F)(C#N)C1 306758994 345595167 /nfs/dbraw/zinc/59/51/67/345595167.db2.gz OZXWEFGSROQDPX-IUCAKERBSA-N 0 0 186.230 0.695 20 30 ACEDRN C#CCNC(=O)c1csc(NC)n1 306759635 345596278 /nfs/dbraw/zinc/59/62/78/345596278.db2.gz PUIHRAHVEKENPJ-UHFFFAOYSA-N 0 0 195.247 0.548 20 30 ACEDRN Cc1nsc(N2CC(O)C2)c1C#N 306762270 345598077 /nfs/dbraw/zinc/59/80/77/345598077.db2.gz DRFJWNUNLWNESV-UHFFFAOYSA-N 0 0 195.247 0.504 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC(C)(C)C#N 306762996 345598591 /nfs/dbraw/zinc/59/85/91/345598591.db2.gz UEVGFORITCEDHQ-ZETCQYMHSA-N 0 0 179.223 0.955 20 30 ACEDRN CC#CC(=O)N[C@H](C)c1ncon1 306764126 345599763 /nfs/dbraw/zinc/59/97/63/345599763.db2.gz VBAHMXTTWHMTMX-ZCFIWIBFSA-N 0 0 179.179 0.270 20 30 ACEDRN CC#CC(=O)N[C@@H](C)c1ncon1 306764123 345599792 /nfs/dbraw/zinc/59/97/92/345599792.db2.gz VBAHMXTTWHMTMX-LURJTMIESA-N 0 0 179.179 0.270 20 30 ACEDRN CC(C)OC(C)(C)C(=O)NO 306764299 345599843 /nfs/dbraw/zinc/59/98/43/345599843.db2.gz KAYUZFKZTSYOKL-UHFFFAOYSA-N 0 0 161.201 0.695 20 30 ACEDRN C[C@@H]1NC(=O)N(CCCC#N)C1=O 306764277 345600008 /nfs/dbraw/zinc/60/00/08/345600008.db2.gz VIPAEOYDOZLFRK-LURJTMIESA-N 0 0 181.195 0.230 20 30 ACEDRN COC(=O)CN1CC[C@](F)(C#N)C1 306765527 345600428 /nfs/dbraw/zinc/60/04/28/345600428.db2.gz CIUAEGYRIRWGNC-QMMMGPOBSA-N 0 0 186.186 0.097 20 30 ACEDRN COC(=O)CN1CC[C@@](F)(C#N)C1 306765523 345600583 /nfs/dbraw/zinc/60/05/83/345600583.db2.gz CIUAEGYRIRWGNC-MRVPVSSYSA-N 0 0 186.186 0.097 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCO[C@H](C)[C@H]1C 306768085 345602180 /nfs/dbraw/zinc/60/21/80/345602180.db2.gz PIXSBORZCXVWKC-IWSPIJDZSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H]1OCCN(C(=O)[C@H](C)C#N)[C@@H]1C 306768082 345602230 /nfs/dbraw/zinc/60/22/30/345602230.db2.gz PIXSBORZCXVWKC-HLTSFMKQSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H]1[C@@H](C)OCCN1C(=O)[C@H](C)C#N 306768084 345602263 /nfs/dbraw/zinc/60/22/63/345602263.db2.gz PIXSBORZCXVWKC-HRDYMLBCSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H]1OCCN(C(=O)[C@H](C)C#N)[C@H]1C 306768086 345602309 /nfs/dbraw/zinc/60/23/09/345602309.db2.gz PIXSBORZCXVWKC-VGMNWLOBSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H]1COCC[C@]12O[C@H]2C#N 306768968 345602749 /nfs/dbraw/zinc/60/27/49/345602749.db2.gz FHLPZEXZKFEZLY-CSMHCCOUSA-N 0 0 153.181 0.704 20 30 ACEDRN C[C@@H]1COCC[C@]12O[C@@H]2C#N 306768970 345602792 /nfs/dbraw/zinc/60/27/92/345602792.db2.gz FHLPZEXZKFEZLY-PRJMDXOYSA-N 0 0 153.181 0.704 20 30 ACEDRN C[C@@H]1COCC[C@@]12O[C@@H]2C#N 306768967 345602801 /nfs/dbraw/zinc/60/28/01/345602801.db2.gz FHLPZEXZKFEZLY-BWZBUEFSSA-N 0 0 153.181 0.704 20 30 ACEDRN C[C@@H]1COCC[C@@]12O[C@H]2C#N 306768969 345602807 /nfs/dbraw/zinc/60/28/07/345602807.db2.gz FHLPZEXZKFEZLY-GJMOJQLCSA-N 0 0 153.181 0.704 20 30 ACEDRN N#Cc1cc(-n2ccnc2)ncn1 306779313 345608850 /nfs/dbraw/zinc/60/88/50/345608850.db2.gz VQYGASQTXNHZPG-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN C[C@H](CO)Nc1cc(C#N)cnn1 306780939 345610053 /nfs/dbraw/zinc/61/00/53/345610053.db2.gz QBAQWULABYITHX-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H](CO)Nc1cc(C#N)cnn1 306780934 345610121 /nfs/dbraw/zinc/61/01/21/345610121.db2.gz QBAQWULABYITHX-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C#CCNC(=S)NC1CC(C)C1 306781650 345610300 /nfs/dbraw/zinc/61/03/00/345610300.db2.gz FACCPXHYMJOJIW-UHFFFAOYSA-N 0 0 182.292 0.882 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@]1(F)CCOC1 306783455 345611259 /nfs/dbraw/zinc/61/12/59/345611259.db2.gz GTZDYDKXQWGVSM-APPZFPTMSA-N 0 0 185.198 0.253 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@]1(F)CCOC1 306783458 345611261 /nfs/dbraw/zinc/61/12/61/345611261.db2.gz GTZDYDKXQWGVSM-VXNVDRBHSA-N 0 0 185.198 0.253 20 30 ACEDRN C#CCNC(=O)CN1CCC=C(F)C1 306782570 345611318 /nfs/dbraw/zinc/61/13/18/345611318.db2.gz KNCTZKPXQGJGQW-UHFFFAOYSA-N 0 0 196.225 0.295 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@]1(F)CCOC1 306783457 345611379 /nfs/dbraw/zinc/61/13/79/345611379.db2.gz GTZDYDKXQWGVSM-IONNQARKSA-N 0 0 185.198 0.253 20 30 ACEDRN COCC(=O)N1CC[C@@](F)(C#N)C1 306782770 345611509 /nfs/dbraw/zinc/61/15/09/345611509.db2.gz GBTSDVZGXNKGGX-MRVPVSSYSA-N 0 0 186.186 0.097 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@]1(F)CCOC1 306783456 345611513 /nfs/dbraw/zinc/61/15/13/345611513.db2.gz GTZDYDKXQWGVSM-CBAPKCEASA-N 0 0 185.198 0.253 20 30 ACEDRN COC[C@H](C)Nc1cc(C#N)cnn1 306783899 345611891 /nfs/dbraw/zinc/61/18/91/345611891.db2.gz RNAXJVAKIVCLMJ-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN COC[C@@H](C)Nc1cc(C#N)cnn1 306783898 345612138 /nfs/dbraw/zinc/61/21/38/345612138.db2.gz RNAXJVAKIVCLMJ-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)SC 306785411 345613017 /nfs/dbraw/zinc/61/30/17/345613017.db2.gz JIBBEZCMHYODBM-SSDOTTSWSA-N 0 0 171.265 0.877 20 30 ACEDRN CC#CCNC(=O)[C@H](C)SC 306785412 345613285 /nfs/dbraw/zinc/61/32/85/345613285.db2.gz JIBBEZCMHYODBM-ZETCQYMHSA-N 0 0 171.265 0.877 20 30 ACEDRN CC#CCNC(=O)c1cnsn1 306787175 345614401 /nfs/dbraw/zinc/61/44/01/345614401.db2.gz LYECJEXFFQBSST-UHFFFAOYSA-N 0 0 181.220 0.291 20 30 ACEDRN CC(C)N(C)C(=O)N1CC(C#N)C1 306789617 345615854 /nfs/dbraw/zinc/61/58/54/345615854.db2.gz QAYHSYZSICXFLU-UHFFFAOYSA-N 0 0 181.239 0.902 20 30 ACEDRN CC1(C)C[C@]2(CO1)O[C@@H]2C#N 306792498 345618428 /nfs/dbraw/zinc/61/84/28/345618428.db2.gz AKJCPBQMNSJPRL-HTRCEHHLSA-N 0 0 153.181 0.846 20 30 ACEDRN CC1(C)C[C@@]2(CO1)O[C@@H]2C#N 306792506 345618600 /nfs/dbraw/zinc/61/86/00/345618600.db2.gz AKJCPBQMNSJPRL-SVRRBLITSA-N 0 0 153.181 0.846 20 30 ACEDRN CC1(C)C[C@]2(CO1)O[C@H]2C#N 306792501 345618657 /nfs/dbraw/zinc/61/86/57/345618657.db2.gz AKJCPBQMNSJPRL-POYBYMJQSA-N 0 0 153.181 0.846 20 30 ACEDRN CC1(C)C[C@@]2(CO1)O[C@H]2C#N 306792509 345618797 /nfs/dbraw/zinc/61/87/97/345618797.db2.gz AKJCPBQMNSJPRL-XPUUQOCRSA-N 0 0 153.181 0.846 20 30 ACEDRN C[C@]1(C(=O)NCC#N)CCOC1 306793804 345619237 /nfs/dbraw/zinc/61/92/37/345619237.db2.gz RSZJBYBZWKWBLV-QMMMGPOBSA-N 0 0 168.196 0.053 20 30 ACEDRN C[C@@]1(C(=O)NCC#N)CCOC1 306793800 345619279 /nfs/dbraw/zinc/61/92/79/345619279.db2.gz RSZJBYBZWKWBLV-MRVPVSSYSA-N 0 0 168.196 0.053 20 30 ACEDRN N#Cc1ccc(C(N)=O)o1 306794073 345619721 /nfs/dbraw/zinc/61/97/21/345619721.db2.gz HKKSJCRZHOISKU-UHFFFAOYSA-N 0 0 136.110 0.250 20 30 ACEDRN CONC(=O)c1cc(C#N)c[nH]1 306795190 345619785 /nfs/dbraw/zinc/61/97/85/345619785.db2.gz UQYXICQIAXKYEQ-UHFFFAOYSA-N 0 0 165.152 0.178 20 30 ACEDRN C[C@]1(C#N)CCCN(CCO)C1 306795692 345620314 /nfs/dbraw/zinc/62/03/14/345620314.db2.gz ITEIDTNZZRXPEF-SECBINFHSA-N 0 0 168.240 0.604 20 30 ACEDRN C[C@@]1(C#N)CCCN(CCO)C1 306795693 345620456 /nfs/dbraw/zinc/62/04/56/345620456.db2.gz ITEIDTNZZRXPEF-VIFPVBQESA-N 0 0 168.240 0.604 20 30 ACEDRN CC#CCNC(=O)c1nonc1C 306798859 345622183 /nfs/dbraw/zinc/62/21/83/345622183.db2.gz MIRSEPQZJWODSM-UHFFFAOYSA-N 0 0 179.179 0.131 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnco1 306798614 345622386 /nfs/dbraw/zinc/62/23/86/345622386.db2.gz MCBNNJVQPXRONO-ZCFIWIBFSA-N 0 0 164.164 0.426 20 30 ACEDRN C#C[C@H](C)NC(=O)C(C)(C)F 306801062 345623308 /nfs/dbraw/zinc/62/33/08/345623308.db2.gz QGSSDLJBKVFROE-LURJTMIESA-N 0 0 157.188 0.872 20 30 ACEDRN C#C[C@@H](C)NC(=O)C(C)(C)F 306801063 345623454 /nfs/dbraw/zinc/62/34/54/345623454.db2.gz QGSSDLJBKVFROE-ZCFIWIBFSA-N 0 0 157.188 0.872 20 30 ACEDRN Cc1c(C#N)cncc1CO 306807270 345627206 /nfs/dbraw/zinc/62/72/06/345627206.db2.gz LUSSGBZHQDULIF-UHFFFAOYSA-N 0 0 148.165 0.754 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@@H](C(=O)NCC#N)O1 306813380 345631269 /nfs/dbraw/zinc/63/12/69/345631269.db2.gz ALYPEGZDNWRIKT-PRJMDXOYSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@H](C(=O)NCC#N)O1 306813373 345631317 /nfs/dbraw/zinc/63/13/17/345631317.db2.gz ALYPEGZDNWRIKT-BWZBUEFSSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@@H]1C(=O)NCC#N 306813385 345631364 /nfs/dbraw/zinc/63/13/64/345631364.db2.gz ALYPEGZDNWRIKT-RNJXMRFFSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@H]1C(=O)NCC#N 306813392 345631424 /nfs/dbraw/zinc/63/14/24/345631424.db2.gz ALYPEGZDNWRIKT-XLPZGREQSA-N 0 0 182.223 0.440 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cnsn1 306821875 345637072 /nfs/dbraw/zinc/63/70/72/345637072.db2.gz LQIURUJRNUTSCM-LURJTMIESA-N 0 0 195.247 0.632 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1(C#N)CCC1 306821887 345637087 /nfs/dbraw/zinc/63/70/87/345637087.db2.gz LVNBGQRZDWYGMP-ZETCQYMHSA-N 0 0 177.207 0.709 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C(C)(C)O 306824300 345638756 /nfs/dbraw/zinc/63/87/56/345638756.db2.gz SUSIPOFDOWNNDD-ZETCQYMHSA-N 0 0 184.239 0.078 20 30 ACEDRN CO[C@@H](C)Cn1cc(C#N)ccc1=O 306826275 345640477 /nfs/dbraw/zinc/64/04/77/345640477.db2.gz ZVMPXIUKJZCRNX-QMMMGPOBSA-N 0 0 192.218 0.755 20 30 ACEDRN CO[C@H](C)Cn1cc(C#N)ccc1=O 306826274 345640878 /nfs/dbraw/zinc/64/08/78/345640878.db2.gz ZVMPXIUKJZCRNX-MRVPVSSYSA-N 0 0 192.218 0.755 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnn(C)n1 306825849 345640899 /nfs/dbraw/zinc/64/08/99/345640899.db2.gz YBYSWUGCJGHESZ-LURJTMIESA-N 0 0 180.211 0.119 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnn(C)n1 306825850 345640912 /nfs/dbraw/zinc/64/09/12/345640912.db2.gz YBYSWUGCJGHESZ-ZCFIWIBFSA-N 0 0 180.211 0.119 20 30 ACEDRN CC(C)(C#N)C(=O)O[C@H]1CCOC1 306826474 345641486 /nfs/dbraw/zinc/64/14/86/345641486.db2.gz ZIEAFEGYSOBOCK-ZETCQYMHSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@H](O)CN(C)c1cc(C#N)cnn1 306828859 345643399 /nfs/dbraw/zinc/64/33/99/345643399.db2.gz GNPIHCGNMCTFGW-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@@H](O)CN(C)c1cc(C#N)cnn1 306828858 345643515 /nfs/dbraw/zinc/64/35/15/345643515.db2.gz GNPIHCGNMCTFGW-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C=C(C)Cn1cnc(N)n1 306839976 345649875 /nfs/dbraw/zinc/64/98/75/345649875.db2.gz ZJOVQGCQULPCPF-UHFFFAOYSA-N 0 0 138.174 0.436 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCC=CO1 306846973 345654218 /nfs/dbraw/zinc/65/42/18/345654218.db2.gz KTCGGIOPDCEFGR-SECBINFHSA-N 0 0 179.219 0.819 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCC=CO1 306846974 345654377 /nfs/dbraw/zinc/65/43/77/345654377.db2.gz KTCGGIOPDCEFGR-VIFPVBQESA-N 0 0 179.219 0.819 20 30 ACEDRN N#Cc1ccc(N2CCCCN2)nn1 306847574 345655034 /nfs/dbraw/zinc/65/50/34/345655034.db2.gz LNVZERPPBHCJEC-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN N#Cc1ccc(N2CC(F)C2)nn1 306858503 345662189 /nfs/dbraw/zinc/66/21/89/345662189.db2.gz ZLPJVPNVMZNGLN-UHFFFAOYSA-N 0 0 178.170 0.506 20 30 ACEDRN C[C@H](CCO)Nc1cc(C#N)cnn1 306861211 345664778 /nfs/dbraw/zinc/66/47/78/345664778.db2.gz FYFXWYMGIVIXJU-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN N#Cc1cnnc(N[C@@H]2CCOC2)c1 306861855 345665066 /nfs/dbraw/zinc/66/50/66/345665066.db2.gz GUYORWUGPCNJKW-MRVPVSSYSA-N 0 0 190.206 0.549 20 30 ACEDRN N#Cc1cnnc(N[C@H]2CCOC2)c1 306861856 345665162 /nfs/dbraw/zinc/66/51/62/345665162.db2.gz GUYORWUGPCNJKW-QMMMGPOBSA-N 0 0 190.206 0.549 20 30 ACEDRN N#C[C@]1(F)CCN(C(=O)C2CC2)C1 306862275 345665773 /nfs/dbraw/zinc/66/57/73/345665773.db2.gz HBZAXTWQIYHPMC-SECBINFHSA-N 0 0 182.198 0.861 20 30 ACEDRN N#C[C@@]1(F)CCN(C(=O)C2CC2)C1 306862276 345665866 /nfs/dbraw/zinc/66/58/66/345665866.db2.gz HBZAXTWQIYHPMC-VIFPVBQESA-N 0 0 182.198 0.861 20 30 ACEDRN CNC(=O)CCSCC#N 307012008 345751712 /nfs/dbraw/zinc/75/17/12/345751712.db2.gz LRKUNWWOUPOJMT-UHFFFAOYSA-N 0 0 158.226 0.379 20 30 ACEDRN COCCNc1cc(C#N)cnn1 306869336 345669634 /nfs/dbraw/zinc/66/96/34/345669634.db2.gz RWNJOSLGGWEMPC-UHFFFAOYSA-N 0 0 178.195 0.407 20 30 ACEDRN C[C@@H](O)CN(C)c1ncncc1C#N 306871309 345670699 /nfs/dbraw/zinc/67/06/99/345670699.db2.gz XAKOMFBMOURLLA-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](O)CN(C)c1ncncc1C#N 306871310 345670732 /nfs/dbraw/zinc/67/07/32/345670732.db2.gz XAKOMFBMOURLLA-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](CO)N(C)c1ccc(C#N)nn1 306873737 345671585 /nfs/dbraw/zinc/67/15/85/345671585.db2.gz YGKYEGQPEVKURX-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN CCOC(=O)C#Cc1ccc[nH]1 306874756 345672550 /nfs/dbraw/zinc/67/25/50/345672550.db2.gz GJNMPVVEANKPQZ-UHFFFAOYSA-N 0 0 163.176 0.929 20 30 ACEDRN C[C@@H]1C[C@H](CNC(=O)CC#N)CCO1 306875791 345672926 /nfs/dbraw/zinc/67/29/26/345672926.db2.gz HFHQCBQPZSZXOL-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1C[C@H](CNC(=O)CC#N)CCO1 306875783 345673063 /nfs/dbraw/zinc/67/30/63/345673063.db2.gz HFHQCBQPZSZXOL-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1C[C@@H](CNC(=O)CC#N)CCO1 306875787 345673078 /nfs/dbraw/zinc/67/30/78/345673078.db2.gz HFHQCBQPZSZXOL-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H]1C[C@@H](CNC(=O)CC#N)CCO1 306875772 345673215 /nfs/dbraw/zinc/67/32/15/345673215.db2.gz HFHQCBQPZSZXOL-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C=CCNC(=S)N1CCC1 306877982 345674956 /nfs/dbraw/zinc/67/49/56/345674956.db2.gz IHTZSVYFUVSKBG-UHFFFAOYSA-N 0 0 156.254 0.753 20 30 ACEDRN C#CCOC(=O)c1c[nH]c(C#N)c1 306881184 345677806 /nfs/dbraw/zinc/67/78/06/345677806.db2.gz LRDDZSWZNVADJE-UHFFFAOYSA-N 0 0 174.159 0.676 20 30 ACEDRN C=C(C)CCN1C(=O)CNC1=O 306883014 345679779 /nfs/dbraw/zinc/67/97/79/345679779.db2.gz OGYLAPZWKBBDJR-UHFFFAOYSA-N 0 0 168.196 0.504 20 30 ACEDRN N#CCNC(=O)c1nccs1 306884963 345681040 /nfs/dbraw/zinc/68/10/40/345681040.db2.gz QWSICDXVYIZDOY-UHFFFAOYSA-N 0 0 167.193 0.396 20 30 ACEDRN C#CC(=O)NC[C@H](O)c1ccco1 306884457 345681056 /nfs/dbraw/zinc/68/10/56/345681056.db2.gz QKXOPCKMFMFUAD-ZETCQYMHSA-N 0 0 179.175 0.062 20 30 ACEDRN CC(C)NC(=O)NCC1(C#N)CC1 306884743 345681195 /nfs/dbraw/zinc/68/11/95/345681195.db2.gz QTPBMNZYJHWQLA-UHFFFAOYSA-N 0 0 181.239 0.998 20 30 ACEDRN C#CC(=O)NC[C@@H](O)c1ccco1 306884456 345681421 /nfs/dbraw/zinc/68/14/21/345681421.db2.gz QKXOPCKMFMFUAD-SSDOTTSWSA-N 0 0 179.175 0.062 20 30 ACEDRN C=C(Cl)CN1CCNC(=O)[C@H]1C 306885820 345681906 /nfs/dbraw/zinc/68/19/06/345681906.db2.gz RWMHIVFSGZEWJQ-SSDOTTSWSA-N 0 0 188.658 0.559 20 30 ACEDRN C=C(Cl)CN1CCNC(=O)[C@@H]1C 306885821 345682040 /nfs/dbraw/zinc/68/20/40/345682040.db2.gz RWMHIVFSGZEWJQ-ZETCQYMHSA-N 0 0 188.658 0.559 20 30 ACEDRN CCO[C@H](CC)C(=O)NO 306887696 345683651 /nfs/dbraw/zinc/68/36/51/345683651.db2.gz UWMYEPURFHRLLZ-RXMQYKEDSA-N 0 0 147.174 0.307 20 30 ACEDRN CCO[C@@H](CC)C(=O)NO 306887697 345683723 /nfs/dbraw/zinc/68/37/23/345683723.db2.gz UWMYEPURFHRLLZ-YFKPBYRVSA-N 0 0 147.174 0.307 20 30 ACEDRN C#CCOC(=O)c1cc[nH]c1 306887381 345683858 /nfs/dbraw/zinc/68/38/58/345683858.db2.gz UGWVQNJFDAKQHN-UHFFFAOYSA-N 0 0 149.149 0.805 20 30 ACEDRN C#CCNC(=O)c1cc(C)[nH]c1C 306888316 345684496 /nfs/dbraw/zinc/68/44/96/345684496.db2.gz VSBVLDDGLVKSOY-UHFFFAOYSA-N 0 0 176.219 0.995 20 30 ACEDRN O=C(NCC#CCO)c1ccoc1 306887868 345684778 /nfs/dbraw/zinc/68/47/78/345684778.db2.gz VCHFZLCOBOEWPI-UHFFFAOYSA-N 0 0 179.175 0.005 20 30 ACEDRN O=C(NCC#CCO)C1CC=CC1 306890532 345687204 /nfs/dbraw/zinc/68/72/04/345687204.db2.gz ZBLOKDVLSLXTQQ-UHFFFAOYSA-N 0 0 179.219 0.065 20 30 ACEDRN C[C@@H](O)CN(C)c1cc(C#N)ncn1 306892255 345688168 /nfs/dbraw/zinc/68/81/68/345688168.db2.gz XMFCFQLIWXLGDM-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](O)CN(C)c1cc(C#N)ncn1 306892257 345688180 /nfs/dbraw/zinc/68/81/80/345688180.db2.gz XMFCFQLIWXLGDM-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN N#CCC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1 306904224 345693241 /nfs/dbraw/zinc/69/32/41/345693241.db2.gz JPYVRKKDUKXBTQ-RNLVFQAGSA-N 0 0 164.208 0.815 20 30 ACEDRN CC[C@@H](O)CNc1cc(C#N)cnn1 306916118 345697050 /nfs/dbraw/zinc/69/70/50/345697050.db2.gz WSTLZZBEUPYJMF-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@H](O)CNc1cc(C#N)cnn1 306916119 345697150 /nfs/dbraw/zinc/69/71/50/345697150.db2.gz WSTLZZBEUPYJMF-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN CC#CCN1C(=O)N[C@H](CC)C1=O 306918515 345697923 /nfs/dbraw/zinc/69/79/23/345697923.db2.gz AKLLEHXBICOOFX-SSDOTTSWSA-N 0 0 180.207 0.340 20 30 ACEDRN C#CCNC(=S)N1CCOC[C@@H]1C 306921044 345699559 /nfs/dbraw/zinc/69/95/59/345699559.db2.gz OYGWAUIXNOUXNT-QMMMGPOBSA-N 0 0 198.291 0.215 20 30 ACEDRN COc1cc(C#N)ncc1N 307023552 345760516 /nfs/dbraw/zinc/76/05/16/345760516.db2.gz GEIZKPHHPHTHHL-UHFFFAOYSA-N 0 0 149.153 0.544 20 30 ACEDRN Cc1nc(C(C)(C)NCC#N)no1 306924446 345701148 /nfs/dbraw/zinc/70/11/48/345701148.db2.gz JHAJKCRDXPPMQX-UHFFFAOYSA-N 0 0 180.211 0.726 20 30 ACEDRN CC#CC(=O)NCc1cc(C)on1 306924714 345701216 /nfs/dbraw/zinc/70/12/16/345701216.db2.gz KJRFBJJOJQVUHE-UHFFFAOYSA-N 0 0 178.191 0.623 20 30 ACEDRN Cc1nc([C@@H](C)N(C)CC#N)no1 306924516 345701294 /nfs/dbraw/zinc/70/12/94/345701294.db2.gz JNPRANIGABXZBR-ZCFIWIBFSA-N 0 0 180.211 0.894 20 30 ACEDRN Cc1nc([C@H](C)N(C)CC#N)no1 306924515 345701373 /nfs/dbraw/zinc/70/13/73/345701373.db2.gz JNPRANIGABXZBR-LURJTMIESA-N 0 0 180.211 0.894 20 30 ACEDRN C#CCNc1cc(C)nc(OC)n1 306925026 345701494 /nfs/dbraw/zinc/70/14/94/345701494.db2.gz LAPVMCJPZJIUPH-UHFFFAOYSA-N 0 0 177.207 0.839 20 30 ACEDRN C#CCNC(=O)N1C2CCC1CC2 306925898 345701716 /nfs/dbraw/zinc/70/17/16/345701716.db2.gz NXHQZZVMQVNVSH-UHFFFAOYSA-N 0 0 178.235 0.956 20 30 ACEDRN O=C(NO)c1ccc2nc[nH]c2n1 306927252 345702600 /nfs/dbraw/zinc/70/26/00/345702600.db2.gz SSBRUUUPEVSZMH-UHFFFAOYSA-N 0 0 178.151 0.077 20 30 ACEDRN C#CC(=O)NC[C@@H]1CC1(C)C 306927393 345702715 /nfs/dbraw/zinc/70/27/15/345702715.db2.gz UAMOKOCULIUSIY-ZETCQYMHSA-N 0 0 151.209 0.782 20 30 ACEDRN C#CC(=O)NC[C@H]1CC1(C)C 306927392 345702816 /nfs/dbraw/zinc/70/28/16/345702816.db2.gz UAMOKOCULIUSIY-SSDOTTSWSA-N 0 0 151.209 0.782 20 30 ACEDRN Cc1c(C#N)cccc1C(=O)NO 306928280 345703219 /nfs/dbraw/zinc/70/32/19/345703219.db2.gz XQBVPARQGVRWKN-UHFFFAOYSA-N 0 0 176.175 0.986 20 30 ACEDRN C#CCONC(=O)NC(C)C 306927665 345703329 /nfs/dbraw/zinc/70/33/29/345703329.db2.gz VBGQSNOPWGVGBO-UHFFFAOYSA-N 0 0 156.185 0.259 20 30 ACEDRN O=C(NO)c1cnc2[nH]cnc2c1 306931859 345705545 /nfs/dbraw/zinc/70/55/45/345705545.db2.gz DPJVFGDOTCRJSB-UHFFFAOYSA-N 0 0 178.151 0.077 20 30 ACEDRN CC#CCNC(=O)[C@]1(F)CCOC1 306933465 345706273 /nfs/dbraw/zinc/70/62/73/345706273.db2.gz DGODADCXFLWPTI-VIFPVBQESA-N 0 0 185.198 0.255 20 30 ACEDRN CC#CCNC(=O)[C@@]1(F)CCOC1 306933462 345706341 /nfs/dbraw/zinc/70/63/41/345706341.db2.gz DGODADCXFLWPTI-SECBINFHSA-N 0 0 185.198 0.255 20 30 ACEDRN CC(=O)NC1(C#N)CCSCC1 306940563 345709523 /nfs/dbraw/zinc/70/95/23/345709523.db2.gz HIBQMWPRLFREOF-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN C#CC(=O)NC[C@H]1CCCCO1 306945965 345711898 /nfs/dbraw/zinc/71/18/98/345711898.db2.gz LSPAFYCPQLHVHO-MRVPVSSYSA-N 0 0 167.208 0.305 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCCCO1 306945966 345712176 /nfs/dbraw/zinc/71/21/76/345712176.db2.gz LSPAFYCPQLHVHO-QMMMGPOBSA-N 0 0 167.208 0.305 20 30 ACEDRN C=C(C)C[N@@H+]1CCCNC(=O)C1 306949289 345714470 /nfs/dbraw/zinc/71/44/70/345714470.db2.gz VLVJNCXGUIUYJL-UHFFFAOYSA-N 0 0 168.240 0.384 20 30 ACEDRN CO[C@H](C)CNc1cc(C#N)cnn1 306951353 345715423 /nfs/dbraw/zinc/71/54/23/345715423.db2.gz CILUVISZHAAUKH-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CO[C@@H](C)CNc1cc(C#N)cnn1 306951358 345715554 /nfs/dbraw/zinc/71/55/54/345715554.db2.gz CILUVISZHAAUKH-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN CC(C)(C)C(=O)NCC#CCO 306952932 345715958 /nfs/dbraw/zinc/71/59/58/345715958.db2.gz MGQYHZIMEWWVRP-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN CC#CCNC(=O)C1=COCC1 306953708 345716780 /nfs/dbraw/zinc/71/67/80/345716780.db2.gz IRVXWGRMLYTMLW-UHFFFAOYSA-N 0 0 165.192 0.430 20 30 ACEDRN C[C@]1(CO)CCCN1CC#N 306954959 345717055 /nfs/dbraw/zinc/71/70/55/345717055.db2.gz PMRDSFBAIMONBD-MRVPVSSYSA-N 0 0 154.213 0.357 20 30 ACEDRN C[C@@]1(CO)CCCN1CC#N 306954960 345717258 /nfs/dbraw/zinc/71/72/58/345717258.db2.gz PMRDSFBAIMONBD-QMMMGPOBSA-N 0 0 154.213 0.357 20 30 ACEDRN Cc1conc1C#N 306956192 345717562 /nfs/dbraw/zinc/71/75/62/345717562.db2.gz RCYDGLILCWALFG-UHFFFAOYSA-N 0 0 108.100 0.855 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@]1(C)CCOC1 306955648 345717630 /nfs/dbraw/zinc/71/76/30/345717630.db2.gz BAPRIRHYNWKOSX-WPRPVWTQSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@]1(C)CCOC1 306955645 345717742 /nfs/dbraw/zinc/71/77/42/345717742.db2.gz BAPRIRHYNWKOSX-PSASIEDQSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@]1(C)CCOC1 306955646 345717848 /nfs/dbraw/zinc/71/78/48/345717848.db2.gz BAPRIRHYNWKOSX-SCZZXKLOSA-N 0 0 196.250 0.689 20 30 ACEDRN C#CC(=O)NCc1ccoc1C 306957141 345718490 /nfs/dbraw/zinc/71/84/90/345718490.db2.gz SPCDUQRSDHMHNV-UHFFFAOYSA-N 0 0 163.176 0.837 20 30 ACEDRN CC#CC(=O)NCC(F)(F)F 306962605 345721829 /nfs/dbraw/zinc/72/18/29/345721829.db2.gz KLBRRDNSUHKRPV-UHFFFAOYSA-N 0 0 165.114 0.688 20 30 ACEDRN C#CCNC(=O)c1nccs1 306963843 345722202 /nfs/dbraw/zinc/72/22/02/345722202.db2.gz LXIJIBFFFLFCDE-UHFFFAOYSA-N 0 0 166.205 0.506 20 30 ACEDRN C#CC[N@@H+]1C[C@@H](C)C[C@@H](C(=O)[O-])C1 306965159 345722634 /nfs/dbraw/zinc/72/26/34/345722634.db2.gz KAMZLRXBNHJOSG-DTWKUNHWSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@@H+]1C[C@@H](C)C[C@H](C(=O)[O-])C1 306965160 345722909 /nfs/dbraw/zinc/72/29/09/345722909.db2.gz KAMZLRXBNHJOSG-IUCAKERBSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C(=O)[O-])C[C@@H](C)C1 306965158 345722934 /nfs/dbraw/zinc/72/29/34/345722934.db2.gz KAMZLRXBNHJOSG-BDAKNGLRSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@@H+]1C[C@H](C)C[C@@H](C(=O)[O-])C1 306965161 345723478 /nfs/dbraw/zinc/72/34/78/345723478.db2.gz KAMZLRXBNHJOSG-RKDXNWHRSA-N 0 0 181.235 0.662 20 30 ACEDRN CC#CCCNC(=O)NOC 306968402 345725008 /nfs/dbraw/zinc/72/50/08/345725008.db2.gz QSFDMULGMHYLBJ-UHFFFAOYSA-N 0 0 156.185 0.260 20 30 ACEDRN CC#CCn1nc(Cl)sc1=O 306969154 345725380 /nfs/dbraw/zinc/72/53/80/345725380.db2.gz ROXZXIPUADVSHG-UHFFFAOYSA-N 0 0 188.639 0.982 20 30 ACEDRN CC#CCn1ncc([N+](=O)[O-])c1N 306969958 345725661 /nfs/dbraw/zinc/72/56/61/345725661.db2.gz SWWIVZJXJNBBAD-UHFFFAOYSA-N 0 0 180.167 0.397 20 30 ACEDRN N#CC1(NC(=O)c2cc[nH]c2)CC1 306971432 345726400 /nfs/dbraw/zinc/72/64/00/345726400.db2.gz SIDGHSKUIURKKO-UHFFFAOYSA-N 0 0 175.191 0.801 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@]1(F)CCOC1 306973510 345727149 /nfs/dbraw/zinc/72/71/49/345727149.db2.gz XAVHNQNZVHQGTP-POYBYMJQSA-N 0 0 186.186 0.143 20 30 ACEDRN CC#CCNC(=O)N[C@H](C)CF 306973593 345727215 /nfs/dbraw/zinc/72/72/15/345727215.db2.gz XISSSAZIMZHPJB-SSDOTTSWSA-N 0 0 172.203 0.667 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@]1(F)CCOC1 306973512 345727243 /nfs/dbraw/zinc/72/72/43/345727243.db2.gz XAVHNQNZVHQGTP-XPUUQOCRSA-N 0 0 186.186 0.143 20 30 ACEDRN N/C(=N/O)c1ccc2c(n1)CCC2 306974018 345727670 /nfs/dbraw/zinc/72/76/70/345727670.db2.gz WDXZAIXUWMXKSJ-UHFFFAOYSA-N 0 0 177.207 0.665 20 30 ACEDRN CC#CC(=O)NCc1nonc1C 306974588 345727712 /nfs/dbraw/zinc/72/77/12/345727712.db2.gz YJJQZFXGYISGSD-UHFFFAOYSA-N 0 0 179.179 0.018 20 30 ACEDRN CCNC(=O)NCC1(C#N)CC1 306974482 345727742 /nfs/dbraw/zinc/72/77/42/345727742.db2.gz WUQLLKATAOSSNG-UHFFFAOYSA-N 0 0 167.212 0.609 20 30 ACEDRN C[C@H](C#N)SCCC(N)=O 306978162 345730747 /nfs/dbraw/zinc/73/07/47/345730747.db2.gz OEQNDHPTNKTWSO-RXMQYKEDSA-N 0 0 158.226 0.507 20 30 ACEDRN C[C@@H](C#N)SCCC(N)=O 306978171 345730837 /nfs/dbraw/zinc/73/08/37/345730837.db2.gz OEQNDHPTNKTWSO-YFKPBYRVSA-N 0 0 158.226 0.507 20 30 ACEDRN COc1c(C#N)cncc1[N+](=O)[O-] 306979035 345731290 /nfs/dbraw/zinc/73/12/90/345731290.db2.gz BKQNLTYXXSNMAY-UHFFFAOYSA-N 0 0 179.135 0.870 20 30 ACEDRN N#Cc1c[nH]nc1NCc1ncc[nH]1 306980690 345731785 /nfs/dbraw/zinc/73/17/85/345731785.db2.gz GCGXIIDYRQBXCY-UHFFFAOYSA-N 0 0 188.194 0.617 20 30 ACEDRN C[C@H](CF)NC(=O)[C@H](C)C#N 306982737 345733275 /nfs/dbraw/zinc/73/32/75/345733275.db2.gz JRQXOCVPPMOVPL-PHDIDXHHSA-N 0 0 158.176 0.620 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)CF 306982736 345733314 /nfs/dbraw/zinc/73/33/14/345733314.db2.gz JRQXOCVPPMOVPL-NTSWFWBYSA-N 0 0 158.176 0.620 20 30 ACEDRN C[C@@H](CF)NC(=O)[C@@H](C)C#N 306982739 345733336 /nfs/dbraw/zinc/73/33/36/345733336.db2.gz JRQXOCVPPMOVPL-WDSKDSINSA-N 0 0 158.176 0.620 20 30 ACEDRN C[C@@H](CF)NC(=O)[C@H](C)C#N 306982738 345733413 /nfs/dbraw/zinc/73/34/13/345733413.db2.gz JRQXOCVPPMOVPL-RITPCOANSA-N 0 0 158.176 0.620 20 30 ACEDRN N#Cc1nc(N)n(CC(F)F)c1C#N 306984529 345734033 /nfs/dbraw/zinc/73/40/33/345734033.db2.gz MCYABVIJYHJMPE-UHFFFAOYSA-N 0 0 197.148 0.474 20 30 ACEDRN Cc1ccc(CNC(=O)CC#N)nc1 306987765 345736444 /nfs/dbraw/zinc/73/64/44/345736444.db2.gz QMZLBXHMGYBLBE-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN Cc1cc(NCCO)c(C#N)cn1 306990358 345737579 /nfs/dbraw/zinc/73/75/79/345737579.db2.gz TWKZLJXGZHUQBU-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C#CCNC(=O)c1cc(F)c[nH]1 306990430 345737661 /nfs/dbraw/zinc/73/76/61/345737661.db2.gz IVNJIXXLGFIBHW-UHFFFAOYSA-N 0 0 166.155 0.517 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 306991088 345738477 /nfs/dbraw/zinc/73/84/77/345738477.db2.gz UVMDTIFJGZQGMH-PRJMDXOYSA-N 0 0 165.192 0.056 20 30 ACEDRN CC#CCNC(=O)c1cnco1 306994368 345739969 /nfs/dbraw/zinc/73/99/69/345739969.db2.gz NIZZSTZVHVVSEF-UHFFFAOYSA-N 0 0 164.164 0.428 20 30 ACEDRN CNC(=O)NCC1(C#N)CC1 306994026 345739978 /nfs/dbraw/zinc/73/99/78/345739978.db2.gz MJNONRWHFOVPOF-UHFFFAOYSA-N 0 0 153.185 0.219 20 30 ACEDRN N#CCC(=O)N1CC(F)(F)C1 306994799 345740624 /nfs/dbraw/zinc/74/06/24/345740624.db2.gz OLLWCWGYIUZCNR-UHFFFAOYSA-N 0 0 160.123 0.378 20 30 ACEDRN CN(C)C(=O)c1cc(C#N)c[nH]1 306995771 345740865 /nfs/dbraw/zinc/74/08/65/345740865.db2.gz RAWIMAXYRMIZHH-UHFFFAOYSA-N 0 0 163.180 0.588 20 30 ACEDRN C=C(C)Cn1cnnc1[S@@](C)=O 306999108 345742740 /nfs/dbraw/zinc/74/27/40/345742740.db2.gz ZCTOBEZHSHCYRW-GFCCVEGCSA-N 0 0 185.252 0.592 20 30 ACEDRN C=C(C)Cn1cnnc1[S@](C)=O 306999109 345742753 /nfs/dbraw/zinc/74/27/53/345742753.db2.gz ZCTOBEZHSHCYRW-LBPRGKRZSA-N 0 0 185.252 0.592 20 30 ACEDRN SC1COCCOC1 307001459 345744501 /nfs/dbraw/zinc/74/45/01/345744501.db2.gz CBDVLUXSSXRRGO-UHFFFAOYSA-N 0 0 134.200 0.332 20 30 ACEDRN C#CCNC(=O)N[C@H]1CCCSC1 307004684 345746295 /nfs/dbraw/zinc/74/62/95/345746295.db2.gz CXLWLLLJDHPXOI-QMMMGPOBSA-N 0 0 198.291 0.814 20 30 ACEDRN C#CCNC(=O)N[C@@H]1CCCSC1 307004681 345746351 /nfs/dbraw/zinc/74/63/51/345746351.db2.gz CXLWLLLJDHPXOI-MRVPVSSYSA-N 0 0 198.291 0.814 20 30 ACEDRN COc1cccc(C(=O)NO)n1 307006966 345748012 /nfs/dbraw/zinc/74/80/12/345748012.db2.gz GJECVJKNBXOSEN-UHFFFAOYSA-N 0 0 168.152 0.209 20 30 ACEDRN CC(C)(C#N)NC(=O)c1cnsn1 307009315 345749654 /nfs/dbraw/zinc/74/96/54/345749654.db2.gz HXADMVATWDVERN-UHFFFAOYSA-N 0 0 196.235 0.570 20 30 ACEDRN CC(C)=C(C)C(=O)NCC#N 307010158 345750187 /nfs/dbraw/zinc/75/01/87/345750187.db2.gz JJHSLROIZSINAZ-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN C#CC(=O)NCc1nnc(C)s1 307011439 345751340 /nfs/dbraw/zinc/75/13/40/345751340.db2.gz JYXOJJQODZWZCJ-UHFFFAOYSA-N 0 0 181.220 0.096 20 30 ACEDRN C#CC(=O)NC[C@@]1(O)CCC[C@@H]1C 307014608 345753134 /nfs/dbraw/zinc/75/31/34/345753134.db2.gz SRFVVRMREYDVJX-WPRPVWTQSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)NC[C@@]1(O)CCC[C@H]1C 307014606 345753084 /nfs/dbraw/zinc/75/30/84/345753084.db2.gz SRFVVRMREYDVJX-SCZZXKLOSA-N 0 0 181.235 0.287 20 30 ACEDRN N#CCC(=O)NCc1ccc(=O)[nH]c1 307014288 345753096 /nfs/dbraw/zinc/75/30/96/345753096.db2.gz MSYJMWSXTWEUDT-UHFFFAOYSA-N 0 0 191.190 0.317 20 30 ACEDRN C#CCNc1ncnc2n[nH]cc12 307014657 345753101 /nfs/dbraw/zinc/75/31/01/345753101.db2.gz MYFQNRBRGHQJJB-UHFFFAOYSA-N 0 0 173.179 0.398 20 30 ACEDRN C#CC(=O)NC[C@]1(O)CCC[C@@H]1C 307014607 345753123 /nfs/dbraw/zinc/75/31/23/345753123.db2.gz SRFVVRMREYDVJX-WCBMZHEXSA-N 0 0 181.235 0.287 20 30 ACEDRN C#CC(=O)NC[C@]1(O)CCC[C@H]1C 307014605 345753422 /nfs/dbraw/zinc/75/34/22/345753422.db2.gz SRFVVRMREYDVJX-PSASIEDQSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CCNC(=O)NC[C@H](C)C#N 307015557 345753797 /nfs/dbraw/zinc/75/37/97/345753797.db2.gz NWHAAEFBAJKHTO-MRVPVSSYSA-N 0 0 179.223 0.469 20 30 ACEDRN C#CCNC(=S)NCC(=C)Cl 307015241 345753953 /nfs/dbraw/zinc/75/39/53/345753953.db2.gz NMQWBEYPXVEFCI-UHFFFAOYSA-N 0 0 188.683 0.836 20 30 ACEDRN CC#CCNC(=O)NC[C@@H](C)C#N 307015558 345754268 /nfs/dbraw/zinc/75/42/68/345754268.db2.gz NWHAAEFBAJKHTO-QMMMGPOBSA-N 0 0 179.223 0.469 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NO)CCC1=O 307018548 345756176 /nfs/dbraw/zinc/75/61/76/345756176.db2.gz RBDPIZVHWDPDLE-WDSKDSINSA-N 0 0 171.196 0.497 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NO)CCC1=O 307018544 345756204 /nfs/dbraw/zinc/75/62/04/345756204.db2.gz RBDPIZVHWDPDLE-PHDIDXHHSA-N 0 0 171.196 0.497 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NO)CCC1=O 307018541 345756294 /nfs/dbraw/zinc/75/62/94/345756294.db2.gz RBDPIZVHWDPDLE-NTSWFWBYSA-N 0 0 171.196 0.497 20 30 ACEDRN CC#CC(=O)N(C)C[C@@H]1CCOC1 307017773 345756315 /nfs/dbraw/zinc/75/63/15/345756315.db2.gz QGXYYAOUXZQCHW-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN CS[C@@H](C)C(=O)N[C@@H](C)C#N 307018093 345756404 /nfs/dbraw/zinc/75/64/04/345756404.db2.gz QNMIXDONSRYZCG-WDSKDSINSA-N 0 0 172.253 0.766 20 30 ACEDRN CS[C@H](C)C(=O)N[C@@H](C)C#N 307018091 345756414 /nfs/dbraw/zinc/75/64/14/345756414.db2.gz QNMIXDONSRYZCG-NTSWFWBYSA-N 0 0 172.253 0.766 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NO)CCC1=O 307018545 345756425 /nfs/dbraw/zinc/75/64/25/345756425.db2.gz RBDPIZVHWDPDLE-RITPCOANSA-N 0 0 171.196 0.497 20 30 ACEDRN CC#CC(=O)N(C)C[C@H]1CCOC1 307017770 345756464 /nfs/dbraw/zinc/75/64/64/345756464.db2.gz QGXYYAOUXZQCHW-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN N#CCCNC(=O)c1c[nH]c(=S)[nH]1 307020474 345758051 /nfs/dbraw/zinc/75/80/51/345758051.db2.gz SVMOPSGTQBMQIG-UHFFFAOYSA-N 0 0 196.235 0.342 20 30 ACEDRN C/C=C/C(=O)N1CC(C)(C#N)C1 307021136 345758682 /nfs/dbraw/zinc/75/86/82/345758682.db2.gz UCKZGYIIUUWQBW-ONEGZZNKSA-N 0 0 164.208 0.935 20 30 ACEDRN CC#CC(=O)NC1=NO[C@H](C)C1 307023644 345760259 /nfs/dbraw/zinc/76/02/59/345760259.db2.gz VOLOMGIYGSGRGF-ZCFIWIBFSA-N 0 0 166.180 0.248 20 30 ACEDRN CC#CC(=O)NC1=NO[C@@H](C)C1 307023641 345760380 /nfs/dbraw/zinc/76/03/80/345760380.db2.gz VOLOMGIYGSGRGF-LURJTMIESA-N 0 0 166.180 0.248 20 30 ACEDRN C#CC(=O)NCCC(F)(F)F 307024907 345761784 /nfs/dbraw/zinc/76/17/84/345761784.db2.gz WYCZWRVXOOIQQD-UHFFFAOYSA-N 0 0 165.114 0.688 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nonc1C 307025736 345762073 /nfs/dbraw/zinc/76/20/73/345762073.db2.gz XJQDKDHKOURCRM-RXMQYKEDSA-N 0 0 179.179 0.130 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nonc1C 307025737 345762394 /nfs/dbraw/zinc/76/23/94/345762394.db2.gz XJQDKDHKOURCRM-YFKPBYRVSA-N 0 0 179.179 0.130 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1=CCCCO1 307026703 345763073 /nfs/dbraw/zinc/76/30/73/345763073.db2.gz YVXXRGLPWINASI-MRVPVSSYSA-N 0 0 179.219 0.819 20 30 ACEDRN C#C[C@H](C)NC(=O)C1=CCCCO1 307026704 345763184 /nfs/dbraw/zinc/76/31/84/345763184.db2.gz YVXXRGLPWINASI-QMMMGPOBSA-N 0 0 179.219 0.819 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1CCOC1 307027344 345763554 /nfs/dbraw/zinc/76/35/54/345763554.db2.gz ZYUCVJSXAYKWGH-IUCAKERBSA-N 0 0 181.235 0.503 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@H](C)O 307027175 345763563 /nfs/dbraw/zinc/76/35/63/345763563.db2.gz ZKTPRAXBJKYVGJ-POYBYMJQSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@H](C)O 307027176 345763571 /nfs/dbraw/zinc/76/35/71/345763571.db2.gz ZKTPRAXBJKYVGJ-XPUUQOCRSA-N 0 0 170.212 0.176 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1CCOC1 307027343 345763626 /nfs/dbraw/zinc/76/36/26/345763626.db2.gz ZYUCVJSXAYKWGH-DTWKUNHWSA-N 0 0 181.235 0.503 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H]1CCOC1 307027342 345763754 /nfs/dbraw/zinc/76/37/54/345763754.db2.gz ZYUCVJSXAYKWGH-BDAKNGLRSA-N 0 0 181.235 0.503 20 30 ACEDRN N#C[C@H]1OC12CCC2 307027433 345764263 /nfs/dbraw/zinc/76/42/63/345764263.db2.gz IDKNAZAXAIYONO-RXMQYKEDSA-N 0 0 109.128 0.831 20 30 ACEDRN N#C[C@@H]1OC12CCC2 307027438 345764522 /nfs/dbraw/zinc/76/45/22/345764522.db2.gz IDKNAZAXAIYONO-YFKPBYRVSA-N 0 0 109.128 0.831 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H]1CCOC1 307027345 345764545 /nfs/dbraw/zinc/76/45/45/345764545.db2.gz ZYUCVJSXAYKWGH-RKDXNWHRSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCNC(=O)c1cccc(N)n1 307030316 345765702 /nfs/dbraw/zinc/76/57/02/345765702.db2.gz DLIPNYMXDAWDOJ-UHFFFAOYSA-N 0 0 175.191 0.027 20 30 ACEDRN C[C@@H]1O[C@H](C)C[C@]12O[C@H]2C#N 307039962 345771657 /nfs/dbraw/zinc/77/16/57/345771657.db2.gz QLQOAFGQPIQAQD-KVPKETBZSA-N 0 0 153.181 0.845 20 30 ACEDRN C[C@@H]1C[C@]2(O[C@H]2C#N)[C@@H](C)O1 307039964 345771742 /nfs/dbraw/zinc/77/17/42/345771742.db2.gz QLQOAFGQPIQAQD-NGJRWZKOSA-N 0 0 153.181 0.845 20 30 ACEDRN C[C@@H]1C[C@]2(O[C@@H]2C#N)[C@@H](C)O1 307039967 345771841 /nfs/dbraw/zinc/77/18/41/345771841.db2.gz QLQOAFGQPIQAQD-XUTVFYLZSA-N 0 0 153.181 0.845 20 30 ACEDRN C[C@@H]1O[C@H](C)C[C@]12O[C@@H]2C#N 307039960 345771851 /nfs/dbraw/zinc/77/18/51/345771851.db2.gz QLQOAFGQPIQAQD-CWKFCGSDSA-N 0 0 153.181 0.845 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC(C)(O)C1 307049362 345777818 /nfs/dbraw/zinc/77/78/18/345777818.db2.gz KLALWRDNOHOFIO-VIFPVBQESA-N 0 0 196.250 0.519 20 30 ACEDRN C=C(CC)CNC(=O)NC 307048606 345778059 /nfs/dbraw/zinc/77/80/59/345778059.db2.gz PNWVFLAGLRIISH-UHFFFAOYSA-N 0 0 142.202 0.882 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1nncn1C 307049563 345778485 /nfs/dbraw/zinc/77/84/85/345778485.db2.gz QHRWIYRZZGZCME-LURJTMIESA-N 0 0 193.210 0.303 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1nncn1C 307049565 345778654 /nfs/dbraw/zinc/77/86/54/345778654.db2.gz QHRWIYRZZGZCME-ZCFIWIBFSA-N 0 0 193.210 0.303 20 30 ACEDRN C=CCN1CCn2cnnc2C1 307051495 345779998 /nfs/dbraw/zinc/77/99/98/345779998.db2.gz IWXRZOYKFYSLNU-UHFFFAOYSA-N 0 0 164.212 0.280 20 30 ACEDRN C#C[C@H](C)N(C)C(=S)NCC 307053193 345780597 /nfs/dbraw/zinc/78/05/97/345780597.db2.gz PJUWDGFLFSTHPH-ZETCQYMHSA-N 0 0 170.281 0.834 20 30 ACEDRN C#C[C@@H](C)N(C)C(=S)NCC 307053191 345780635 /nfs/dbraw/zinc/78/06/35/345780635.db2.gz PJUWDGFLFSTHPH-SSDOTTSWSA-N 0 0 170.281 0.834 20 30 ACEDRN C=C(C)Cn1c(N)nc(C#N)c1C#N 307053971 345781153 /nfs/dbraw/zinc/78/11/53/345781153.db2.gz QNABKWUTGLMZGW-UHFFFAOYSA-N 0 0 187.206 0.785 20 30 ACEDRN N#CCC(=O)NC1(C2CC2)CC1 307054066 345781360 /nfs/dbraw/zinc/78/13/60/345781360.db2.gz LDBNPWXPMMRDDX-UHFFFAOYSA-N 0 0 164.208 0.959 20 30 ACEDRN COc1cc(/C(N)=N/O)sn1 307061331 345786528 /nfs/dbraw/zinc/78/65/28/345786528.db2.gz OEBFIZRSUNFLHN-UHFFFAOYSA-N 0 0 173.197 0.246 20 30 ACEDRN CC#CC(=O)NC1(C#N)CCC1 307065434 345789084 /nfs/dbraw/zinc/78/90/84/345789084.db2.gz RCBABCOBFLXSNM-UHFFFAOYSA-N 0 0 162.192 0.572 20 30 ACEDRN C=CCn1c(N)nc(C#N)c1C#N 307070832 345792973 /nfs/dbraw/zinc/79/29/73/345792973.db2.gz VZGIYUNQNWMDMS-UHFFFAOYSA-N 0 0 173.179 0.395 20 30 ACEDRN CC[C@@H]1CN(C(=O)[C@H](C)C#N)C[C@@H]1O 307072785 345793576 /nfs/dbraw/zinc/79/35/76/345793576.db2.gz YWZVZIGGEFMLCT-HLTSFMKQSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@@H](CC#N)N[C@@H]1CCCN(C)C1=O 307072951 345793763 /nfs/dbraw/zinc/79/37/63/345793763.db2.gz JAWIRMIZEVKYSU-DTWKUNHWSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@@H](CC#N)N[C@H]1CCCN(C)C1=O 307072952 345793799 /nfs/dbraw/zinc/79/37/99/345793799.db2.gz JAWIRMIZEVKYSU-IUCAKERBSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@H](CC#N)N[C@@H]1CCCN(C)C1=O 307072953 345794021 /nfs/dbraw/zinc/79/40/21/345794021.db2.gz JAWIRMIZEVKYSU-RKDXNWHRSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@H](CC#N)N[C@H]1CCCN(C)C1=O 307072950 345794135 /nfs/dbraw/zinc/79/41/35/345794135.db2.gz JAWIRMIZEVKYSU-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCCOC1 307078588 345797668 /nfs/dbraw/zinc/79/76/68/345797668.db2.gz HBSQTHWAQUZWDN-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCCOC1 307078587 345797743 /nfs/dbraw/zinc/79/77/43/345797743.db2.gz HBSQTHWAQUZWDN-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN Cc1ccn(CCF)c(=O)c1C#N 307080864 345798641 /nfs/dbraw/zinc/79/86/41/345798641.db2.gz SLIQCNNNBYWNNX-UHFFFAOYSA-N 0 0 180.182 0.998 20 30 ACEDRN C#CCNC(=O)OC1CCC1 307080900 345798810 /nfs/dbraw/zinc/79/88/10/345798810.db2.gz SMIVDUPTNYLGRD-UHFFFAOYSA-N 0 0 153.181 0.898 20 30 ACEDRN CCON=C(N)C(F)(F)F 307080781 345798819 /nfs/dbraw/zinc/79/88/19/345798819.db2.gz SGPNXVWLTBLPGY-UHFFFAOYSA-N 0 0 156.107 0.857 20 30 ACEDRN CC(C)(CO)Nc1cc(C#N)ncn1 307082187 345799353 /nfs/dbraw/zinc/79/93/53/345799353.db2.gz JPKGPPSFQJGGGO-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CC#CC(=O)N1CCN(C)[C@H](C)C1 307083634 345800085 /nfs/dbraw/zinc/80/00/85/345800085.db2.gz KQOBZJGYUDIVFN-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN CC#CC(=O)N1CCN(C)[C@@H](C)C1 307083635 345800153 /nfs/dbraw/zinc/80/01/53/345800153.db2.gz KQOBZJGYUDIVFN-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN CCC1(NC(=O)CC#N)CCOCC1 307083672 345800262 /nfs/dbraw/zinc/80/02/62/345800262.db2.gz QWVFIADKCWOHCU-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C#CC(=O)NC[C@H]1CCCS1 307086484 345801579 /nfs/dbraw/zinc/80/15/79/345801579.db2.gz NJNQBLDMQGDEMN-SSDOTTSWSA-N 0 0 169.249 0.631 20 30 ACEDRN Cc1cc(C)c(C(=O)NO)[nH]1 307086175 345801794 /nfs/dbraw/zinc/80/17/94/345801794.db2.gz NGWMCRMPDPDWPY-UHFFFAOYSA-N 0 0 154.169 0.751 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCCS1 307086487 345801905 /nfs/dbraw/zinc/80/19/05/345801905.db2.gz NJNQBLDMQGDEMN-ZETCQYMHSA-N 0 0 169.249 0.631 20 30 ACEDRN N#CCn1nc(Cl)sc1=O 307090234 345804074 /nfs/dbraw/zinc/80/40/74/345804074.db2.gz WEMREQPBVYJLPH-UHFFFAOYSA-N 0 0 175.600 0.482 20 30 ACEDRN N#Cc1cccnc1NCC#CCO 307096767 345807505 /nfs/dbraw/zinc/80/75/05/345807505.db2.gz PNROQZOJKRGJGW-UHFFFAOYSA-N 0 0 187.202 0.361 20 30 ACEDRN C=C(Cl)CNC(=O)NOC 307098575 345808297 /nfs/dbraw/zinc/80/82/97/345808297.db2.gz FFMZEYFJLAAANG-UHFFFAOYSA-N 0 0 164.592 0.600 20 30 ACEDRN C[C@@H](C#N)Sc1n[nH]c(CO)n1 307098890 345809091 /nfs/dbraw/zinc/80/90/91/345809091.db2.gz FKTCFOSOOYPWFP-BYPYZUCNSA-N 0 0 184.224 0.301 20 30 ACEDRN C[C@H](C#N)Sc1n[nH]c(CO)n1 307098892 345809261 /nfs/dbraw/zinc/80/92/61/345809261.db2.gz FKTCFOSOOYPWFP-SCSAIBSYSA-N 0 0 184.224 0.301 20 30 ACEDRN N#CC1(NC(=O)c2ccon2)CC1 307100068 345809687 /nfs/dbraw/zinc/80/96/87/345809687.db2.gz SRLPTAJCXCROGY-UHFFFAOYSA-N 0 0 177.163 0.461 20 30 ACEDRN C[C@@H](CCO)Nc1ccnc(C#N)n1 307102925 345810936 /nfs/dbraw/zinc/81/09/36/345810936.db2.gz WJFSHSUUNWRIFK-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](CCO)Nc1ccnc(C#N)n1 307102921 345810994 /nfs/dbraw/zinc/81/09/94/345810994.db2.gz WJFSHSUUNWRIFK-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN COCC#CCSCCO 307103842 345811595 /nfs/dbraw/zinc/81/15/95/345811595.db2.gz WVOBUSSCFXYWNU-UHFFFAOYSA-N 0 0 160.238 0.362 20 30 ACEDRN CN(CC#N)Cc1c[nH]cn1 307104178 345811957 /nfs/dbraw/zinc/81/19/57/345811957.db2.gz IWDYRBIQGCOEFM-UHFFFAOYSA-N 0 0 150.185 0.365 20 30 ACEDRN CC[C@H](C#N)NC(=O)C(C)(C)C#N 307105921 345812857 /nfs/dbraw/zinc/81/28/57/345812857.db2.gz YBZNXKMLLZUENK-SSDOTTSWSA-N 0 0 179.223 0.955 20 30 ACEDRN CC#CC(=O)NCc1[nH]cnc1C 307106684 345813547 /nfs/dbraw/zinc/81/35/47/345813547.db2.gz FBGOXHHQSITDQM-UHFFFAOYSA-N 0 0 177.207 0.358 20 30 ACEDRN C=CC(=O)NC1(C#N)CCOCC1 307108081 345814476 /nfs/dbraw/zinc/81/44/76/345814476.db2.gz ZXCQYNPTOVMKKR-UHFFFAOYSA-N 0 0 180.207 0.361 20 30 ACEDRN Cc1ccc(O)cc1C(=O)NCC#N 307112867 345816821 /nfs/dbraw/zinc/81/68/21/345816821.db2.gz QTFNMCUSFNSOEV-UHFFFAOYSA-N 0 0 190.202 0.954 20 30 ACEDRN O=C1C=C(NN[C@@H]2CCSC2)NC1 307113850 345817499 /nfs/dbraw/zinc/81/74/99/345817499.db2.gz BDHRWQZFMVWDAU-ZCFIWIBFSA-N 0 0 199.279 0.440 20 30 ACEDRN O=C1C=C(NN[C@H]2CCSC2)NC1 307113849 345817549 /nfs/dbraw/zinc/81/75/49/345817549.db2.gz BDHRWQZFMVWDAU-LURJTMIESA-N 0 0 199.279 0.440 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)C#CC 307114459 345818000 /nfs/dbraw/zinc/81/80/00/345818000.db2.gz UCWDTSRHIQILHZ-SNVBAGLBSA-N 0 0 163.220 0.928 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)C#CC 307114458 345818182 /nfs/dbraw/zinc/81/81/82/345818182.db2.gz UCWDTSRHIQILHZ-JTQLQIEISA-N 0 0 163.220 0.928 20 30 ACEDRN C[C@@H]1C[C@]2(CCO1)O[C@@H]2C#N 307115955 345818561 /nfs/dbraw/zinc/81/85/61/345818561.db2.gz DWJOXZWSDIOVQF-PRJMDXOYSA-N 0 0 153.181 0.846 20 30 ACEDRN C[C@@H]1C[C@@]2(CCO1)O[C@@H]2C#N 307115952 345818590 /nfs/dbraw/zinc/81/85/90/345818590.db2.gz DWJOXZWSDIOVQF-BWZBUEFSSA-N 0 0 153.181 0.846 20 30 ACEDRN C#CCN(C(=O)NC)C1CC1 307115842 345818677 /nfs/dbraw/zinc/81/86/77/345818677.db2.gz OENRBTCDFZZVFN-UHFFFAOYSA-N 0 0 152.197 0.423 20 30 ACEDRN C[C@@H]1C[C@]2(CCO1)O[C@H]2C#N 307115953 345818705 /nfs/dbraw/zinc/81/87/05/345818705.db2.gz DWJOXZWSDIOVQF-CSMHCCOUSA-N 0 0 153.181 0.846 20 30 ACEDRN C#CC(=O)NCc1cc(C)no1 307126705 345824746 /nfs/dbraw/zinc/82/47/46/345824746.db2.gz IOTVHHRGKLWPNV-UHFFFAOYSA-N 0 0 164.164 0.232 20 30 ACEDRN O=C[C@@]1([C@@H]2CCOC2)CCOC1 307127410 345825332 /nfs/dbraw/zinc/82/53/32/345825332.db2.gz CISVXRSPVIXCJA-BDAKNGLRSA-N 0 0 170.208 0.629 20 30 ACEDRN O=C[C@@]1([C@H]2CCOC2)CCOC1 307127414 345825389 /nfs/dbraw/zinc/82/53/89/345825389.db2.gz CISVXRSPVIXCJA-IUCAKERBSA-N 0 0 170.208 0.629 20 30 ACEDRN O=C[C@]1([C@@H]2CCOC2)CCOC1 307127416 345825522 /nfs/dbraw/zinc/82/55/22/345825522.db2.gz CISVXRSPVIXCJA-RKDXNWHRSA-N 0 0 170.208 0.629 20 30 ACEDRN O=C[C@]1([C@H]2CCOC2)CCOC1 307127412 345825630 /nfs/dbraw/zinc/82/56/30/345825630.db2.gz CISVXRSPVIXCJA-DTWKUNHWSA-N 0 0 170.208 0.629 20 30 ACEDRN COC1(C)CCN(C(=O)CC#N)CC1 307133488 345829588 /nfs/dbraw/zinc/82/95/88/345829588.db2.gz XSRGHNSPYPQUPP-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1CCC[C@H]1O 307143075 345836306 /nfs/dbraw/zinc/83/63/06/345836306.db2.gz KMZHPAVPLQOLOK-IWSPIJDZSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@]12CCOC2 307144772 345838073 /nfs/dbraw/zinc/83/80/73/345838073.db2.gz LWLGNQJHKMSODF-SCZZXKLOSA-N 0 0 179.219 0.162 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@@]12CCOC2 307144770 345838152 /nfs/dbraw/zinc/83/81/52/345838152.db2.gz LWLGNQJHKMSODF-PSASIEDQSA-N 0 0 179.219 0.162 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@]12CCOC2 307144774 345838181 /nfs/dbraw/zinc/83/81/81/345838181.db2.gz LWLGNQJHKMSODF-WPRPVWTQSA-N 0 0 179.219 0.162 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@@]12CCOC2 307144773 345838301 /nfs/dbraw/zinc/83/83/01/345838301.db2.gz LWLGNQJHKMSODF-WCBMZHEXSA-N 0 0 179.219 0.162 20 30 ACEDRN CC[C@H](C(N)=O)N1CC(C)(C#N)C1 307147790 345840538 /nfs/dbraw/zinc/84/05/38/345840538.db2.gz IDXMYPCJOILVQL-SSDOTTSWSA-N 0 0 181.239 0.096 20 30 ACEDRN CC[C@@H](C(N)=O)N1CC(C)(C#N)C1 307147791 345840870 /nfs/dbraw/zinc/84/08/70/345840870.db2.gz IDXMYPCJOILVQL-ZETCQYMHSA-N 0 0 181.239 0.096 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)NC1(C#N)CC1 307151401 345843406 /nfs/dbraw/zinc/84/34/06/345843406.db2.gz VSQUXSLLZJGGCD-BQBZGAKWSA-N 0 0 164.208 0.815 20 30 ACEDRN C[C@@H](CCO)Nc1ccc(C#N)nn1 307155750 345847951 /nfs/dbraw/zinc/84/79/51/345847951.db2.gz FEXLTPPWYWOAEO-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN N#Cc1nccnc1N1CCCCN1 307156759 345848366 /nfs/dbraw/zinc/84/83/66/345848366.db2.gz GJFDOMYIFHKTPE-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnsn1 307156929 345848893 /nfs/dbraw/zinc/84/88/93/345848893.db2.gz XNUVHYLDVPUBEQ-UHFFFAOYSA-N 0 0 195.247 0.680 20 30 ACEDRN CO[C@H](C)[C@]1(C)O[C@@H]1C#N 307158084 345849491 /nfs/dbraw/zinc/84/94/91/345849491.db2.gz AKRJURUJUZTUIN-QYNIQEEDSA-N 0 0 141.170 0.702 20 30 ACEDRN CO[C@H](C)[C@@]1(C)O[C@H]1C#N 307158082 345849658 /nfs/dbraw/zinc/84/96/58/345849658.db2.gz AKRJURUJUZTUIN-DSYKOEDSSA-N 0 0 141.170 0.702 20 30 ACEDRN CO[C@H](C)[C@@]1(C)O[C@@H]1C#N 307158083 345849660 /nfs/dbraw/zinc/84/96/60/345849660.db2.gz AKRJURUJUZTUIN-FSDSQADBSA-N 0 0 141.170 0.702 20 30 ACEDRN CO[C@H](C)[C@]1(C)O[C@H]1C#N 307158085 345849717 /nfs/dbraw/zinc/84/97/17/345849717.db2.gz AKRJURUJUZTUIN-VQVTYTSYSA-N 0 0 141.170 0.702 20 30 ACEDRN CC[C@@H](O)CNc1ccc(C#N)nn1 307158634 345850139 /nfs/dbraw/zinc/85/01/39/345850139.db2.gz BJJSCTOFYMNTFZ-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN C#CC(=O)NCC1(C)CCOCC1 307158456 345850461 /nfs/dbraw/zinc/85/04/61/345850461.db2.gz ZMRAPLDBXZZFDC-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCOC(=O)c1cnccn1 307163204 345854717 /nfs/dbraw/zinc/85/47/17/345854717.db2.gz LQRNXZVUKUTEQU-UHFFFAOYSA-N 0 0 176.175 0.657 20 30 ACEDRN O=C(NO)c1ccc2n[nH]nc2c1 307165962 345857489 /nfs/dbraw/zinc/85/74/89/345857489.db2.gz NSUYOOYYCSXPFP-UHFFFAOYSA-N 0 0 178.151 0.077 20 30 ACEDRN NC(=O)CON=C1CCCC1 307166885 345858997 /nfs/dbraw/zinc/85/89/97/345858997.db2.gz QFBBKGGXMVRLTF-UHFFFAOYSA-N 0 0 156.185 0.418 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC[C@H]1OC 307167035 345859150 /nfs/dbraw/zinc/85/91/50/345859150.db2.gz QMUYVKAOZVRRGR-HTQZYQBOSA-N 0 0 167.208 0.303 20 30 ACEDRN N#Cc1c(F)cc(C(N)=O)cc1F 307167710 345860595 /nfs/dbraw/zinc/86/05/95/345860595.db2.gz SFHUDULEUNDJMX-UHFFFAOYSA-N 0 0 182.129 0.935 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)NC1(C#N)CC1 307168628 345861022 /nfs/dbraw/zinc/86/10/22/345861022.db2.gz VSQUXSLLZJGGCD-NKWVEPMBSA-N 0 0 164.208 0.815 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)NC1(C#N)CC1 307168629 345861266 /nfs/dbraw/zinc/86/12/66/345861266.db2.gz VSQUXSLLZJGGCD-RQJHMYQMSA-N 0 0 164.208 0.815 20 30 ACEDRN C[C@H]1C[C@@H](CO)CCN1CC#N 307176733 345867536 /nfs/dbraw/zinc/86/75/36/345867536.db2.gz ZAUSUMFGQKLLNX-IUCAKERBSA-N 0 0 168.240 0.603 20 30 ACEDRN Cc1nc(/C(N)=N/O)co1 307180584 345869730 /nfs/dbraw/zinc/86/97/30/345869730.db2.gz OKBCTPBGMFKTIA-UHFFFAOYSA-N 0 0 141.130 0.078 20 30 ACEDRN C#CCNC(=O)C1CC(F)(F)C1 307179302 345868939 /nfs/dbraw/zinc/86/89/39/345868939.db2.gz IGTPZDMEALHHKI-UHFFFAOYSA-N 0 0 173.162 0.781 20 30 ACEDRN COCCNc1ccc(C#N)nn1 307179489 345869344 /nfs/dbraw/zinc/86/93/44/345869344.db2.gz KKCCDNQWGLCMQT-UHFFFAOYSA-N 0 0 178.195 0.407 20 30 ACEDRN CN(CC#N)CC1(C#N)CC1 307181274 345870287 /nfs/dbraw/zinc/87/02/87/345870287.db2.gz QXUPVMDUXXMUTK-UHFFFAOYSA-N 0 0 149.197 0.746 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccncn1 307180708 345870560 /nfs/dbraw/zinc/87/05/60/345870560.db2.gz LRDUKIQETOFQGE-ZETCQYMHSA-N 0 0 175.191 0.228 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccncn1 307180701 345870607 /nfs/dbraw/zinc/87/06/07/345870607.db2.gz LRDUKIQETOFQGE-SSDOTTSWSA-N 0 0 175.191 0.228 20 30 ACEDRN O=C[C@]1([C@H]2CCC[C@H]2O)CCOC1 307181484 345870873 /nfs/dbraw/zinc/87/08/73/345870873.db2.gz RRAPHGGTSMVIJX-IVZWLZJFSA-N 0 0 184.235 0.753 20 30 ACEDRN O=C[C@]1([C@@H]2CCC[C@@H]2O)CCOC1 307181485 345870947 /nfs/dbraw/zinc/87/09/47/345870947.db2.gz RRAPHGGTSMVIJX-KXUCPTDWSA-N 0 0 184.235 0.753 20 30 ACEDRN O=C[C@]1([C@@H]2CCC[C@H]2O)CCOC1 307181487 345871167 /nfs/dbraw/zinc/87/11/67/345871167.db2.gz RRAPHGGTSMVIJX-OPRDCNLKSA-N 0 0 184.235 0.753 20 30 ACEDRN O=C[C@]1([C@H]2CCC[C@@H]2O)CCOC1 307181486 345871242 /nfs/dbraw/zinc/87/12/42/345871242.db2.gz RRAPHGGTSMVIJX-LPEHRKFASA-N 0 0 184.235 0.753 20 30 ACEDRN CO[C@@H]1COCC[C@H]1S 307183095 345871625 /nfs/dbraw/zinc/87/16/25/345871625.db2.gz OYWIHWMXXMFBCO-PHDIDXHHSA-N 0 0 148.227 0.720 20 30 ACEDRN CO[C@H]1COCC[C@@H]1S 307183097 345871681 /nfs/dbraw/zinc/87/16/81/345871681.db2.gz OYWIHWMXXMFBCO-WDSKDSINSA-N 0 0 148.227 0.720 20 30 ACEDRN CO[C@@H]1COCC[C@@H]1S 307183096 345871866 /nfs/dbraw/zinc/87/18/66/345871866.db2.gz OYWIHWMXXMFBCO-RITPCOANSA-N 0 0 148.227 0.720 20 30 ACEDRN C=C(C)CNC(=O)NOC 307183276 345871874 /nfs/dbraw/zinc/87/18/74/345871874.db2.gz PERZZFPYEFCWBX-UHFFFAOYSA-N 0 0 144.174 0.423 20 30 ACEDRN CO[C@H]1COCC[C@H]1S 307183094 345871917 /nfs/dbraw/zinc/87/19/17/345871917.db2.gz OYWIHWMXXMFBCO-NTSWFWBYSA-N 0 0 148.227 0.720 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(C#N)CC1 307184742 345873129 /nfs/dbraw/zinc/87/31/29/345873129.db2.gz QXWCPOJGXOKZHG-SSDOTTSWSA-N 0 0 177.207 0.566 20 30 ACEDRN C#CCNC(=O)N1CC[C@H]1C 307185431 345873627 /nfs/dbraw/zinc/87/36/27/345873627.db2.gz RYKBINSHWHEYSS-SSDOTTSWSA-N 0 0 152.197 0.423 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1cocn1 307185221 345873727 /nfs/dbraw/zinc/87/37/27/345873727.db2.gz RXEDKIIMXXTZSL-SSDOTTSWSA-N 0 0 178.191 0.768 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)c1cocn1 307185222 345873781 /nfs/dbraw/zinc/87/37/81/345873781.db2.gz RXEDKIIMXXTZSL-ZETCQYMHSA-N 0 0 178.191 0.768 20 30 ACEDRN C#CCNC(=O)N1CC[C@@H]1C 307185432 345873901 /nfs/dbraw/zinc/87/39/01/345873901.db2.gz RYKBINSHWHEYSS-ZETCQYMHSA-N 0 0 152.197 0.423 20 30 ACEDRN Nc1cc(C(=O)NO)cc(Cl)n1 307188712 345875688 /nfs/dbraw/zinc/87/56/88/345875688.db2.gz BUSQDFUEBHRSIQ-UHFFFAOYSA-N 0 0 187.586 0.436 20 30 ACEDRN C#CCNC(=O)c1cnccc1C 307191029 345877198 /nfs/dbraw/zinc/87/71/98/345877198.db2.gz KDRXGZYRZWXWAA-UHFFFAOYSA-N 0 0 174.203 0.753 20 30 ACEDRN C#CCNC(=O)Nc1ccon1 307191748 345877272 /nfs/dbraw/zinc/87/72/72/345877272.db2.gz KTYFOCLMAWTIAV-UHFFFAOYSA-N 0 0 165.152 0.429 20 30 ACEDRN Cc1c[nH]cc(C(=O)NO)c1=O 307192301 345877758 /nfs/dbraw/zinc/87/77/58/345877758.db2.gz LJTGIUCVZJSSBD-UHFFFAOYSA-N 0 0 168.152 0.215 20 30 ACEDRN CNC(=O)CC(C)(C)C#N 307192977 345878473 /nfs/dbraw/zinc/87/84/73/345878473.db2.gz MUWAVAGASNZBHS-UHFFFAOYSA-N 0 0 140.186 0.672 20 30 ACEDRN CCCCn1cncc(C#N)c1=O 307195393 345881155 /nfs/dbraw/zinc/88/11/55/345881155.db2.gz RLTCRLZOUCJVBO-UHFFFAOYSA-N 0 0 177.207 0.915 20 30 ACEDRN C#CC(=O)N[C@@H]1C=CCCC1 307195501 345881230 /nfs/dbraw/zinc/88/12/30/345881230.db2.gz RNUUXKRULGACGA-MRVPVSSYSA-N 0 0 149.193 0.845 20 30 ACEDRN C#CC(=O)N[C@H]1C=CCCC1 307195502 345881268 /nfs/dbraw/zinc/88/12/68/345881268.db2.gz RNUUXKRULGACGA-QMMMGPOBSA-N 0 0 149.193 0.845 20 30 ACEDRN CSC1(C(=O)NO)CC1 307197015 345882468 /nfs/dbraw/zinc/88/24/68/345882468.db2.gz QIPYOXDCMVORGZ-UHFFFAOYSA-N 0 0 147.199 0.387 20 30 ACEDRN C#C[C@@H](C)NC(=O)NOCC 307197816 345883081 /nfs/dbraw/zinc/88/30/81/345883081.db2.gz WSQSPYLRUKYLSR-ZCFIWIBFSA-N 0 0 156.185 0.259 20 30 ACEDRN C#C[C@H](C)NC(=O)NOCC 307197815 345883298 /nfs/dbraw/zinc/88/32/98/345883298.db2.gz WSQSPYLRUKYLSR-LURJTMIESA-N 0 0 156.185 0.259 20 30 ACEDRN COC[C@@]1(C(C)C)O[C@@H]1C#N 307198519 345883455 /nfs/dbraw/zinc/88/34/55/345883455.db2.gz VGWIZYPXRINWBJ-SFYZADRCSA-N 0 0 155.197 0.950 20 30 ACEDRN COC[C@]1(C(C)C)O[C@@H]1C#N 307198517 345883592 /nfs/dbraw/zinc/88/35/92/345883592.db2.gz VGWIZYPXRINWBJ-HTQZYQBOSA-N 0 0 155.197 0.950 20 30 ACEDRN COC[C@@]1(C(C)C)O[C@H]1C#N 307198520 345883759 /nfs/dbraw/zinc/88/37/59/345883759.db2.gz VGWIZYPXRINWBJ-YUMQZZPRSA-N 0 0 155.197 0.950 20 30 ACEDRN COC[C@]1(C(C)C)O[C@H]1C#N 307198518 345883769 /nfs/dbraw/zinc/88/37/69/345883769.db2.gz VGWIZYPXRINWBJ-JGVFFNPUSA-N 0 0 155.197 0.950 20 30 ACEDRN C#CCNC(=O)NCC(=C)Cl 307199143 345884375 /nfs/dbraw/zinc/88/43/75/345884375.db2.gz ZHUIFLUEBSTPBZ-UHFFFAOYSA-N 0 0 172.615 0.671 20 30 ACEDRN C=C(C)CONC(=O)NC 307200043 345885180 /nfs/dbraw/zinc/88/51/80/345885180.db2.gz YSZIMXZJXKVFNC-UHFFFAOYSA-N 0 0 144.174 0.423 20 30 ACEDRN C#CCNC(=O)c1cc[nH]c1 307204784 345889068 /nfs/dbraw/zinc/88/90/68/345889068.db2.gz IUFGEFFJTHPIKH-UHFFFAOYSA-N 0 0 148.165 0.378 20 30 ACEDRN C[C@@H](O)C[C@@]1(C=O)CCOC1 307261772 345931856 /nfs/dbraw/zinc/93/18/56/345931856.db2.gz VUDYMCOETHGIOQ-HTQZYQBOSA-N 0 0 158.197 0.363 20 30 ACEDRN CNC(=S)N1CCC(C#N)CC1 307207569 345891206 /nfs/dbraw/zinc/89/12/06/345891206.db2.gz MTKJSJBLDUQKOL-UHFFFAOYSA-N 0 0 183.280 0.726 20 30 ACEDRN CC#CCNC(=O)c1nccs1 307208461 345891856 /nfs/dbraw/zinc/89/18/56/345891856.db2.gz JQYIBWWLTQYINV-UHFFFAOYSA-N 0 0 180.232 0.896 20 30 ACEDRN C[C@H](C#N)CNc1ccc(C#N)nn1 307208491 345891859 /nfs/dbraw/zinc/89/18/59/345891859.db2.gz OAHXJHWAMMZJHE-SSDOTTSWSA-N 0 0 187.206 0.920 20 30 ACEDRN C[C@H](CO)Sc1ccc(C#N)nn1 307208450 345891911 /nfs/dbraw/zinc/89/19/11/345891911.db2.gz JPFFSQWXSDAENG-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN COCCN1CC[C@@](F)(C#N)C1 307208457 345892031 /nfs/dbraw/zinc/89/20/31/345892031.db2.gz JQUDXPFIFYDBRZ-MRVPVSSYSA-N 0 0 172.203 0.570 20 30 ACEDRN COCCN1CC[C@](F)(C#N)C1 307208458 345892035 /nfs/dbraw/zinc/89/20/35/345892035.db2.gz JQUDXPFIFYDBRZ-QMMMGPOBSA-N 0 0 172.203 0.570 20 30 ACEDRN C[C@@H](CO)Sc1ccc(C#N)nn1 307208449 345892100 /nfs/dbraw/zinc/89/21/00/345892100.db2.gz JPFFSQWXSDAENG-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](C#N)CNc1ccc(C#N)nn1 307208492 345892211 /nfs/dbraw/zinc/89/22/11/345892211.db2.gz OAHXJHWAMMZJHE-ZETCQYMHSA-N 0 0 187.206 0.920 20 30 ACEDRN O=C(NCC#CCO)c1cccs1 307211263 345894129 /nfs/dbraw/zinc/89/41/29/345894129.db2.gz SOYKXUHZJAKRDW-UHFFFAOYSA-N 0 0 195.243 0.474 20 30 ACEDRN CC#CCSc1nc(N)nc(N)n1 307211218 345894338 /nfs/dbraw/zinc/89/43/38/345894338.db2.gz SJFFBOPEEFPUEZ-UHFFFAOYSA-N 0 0 195.251 0.151 20 30 ACEDRN Cc1nc(N2CC(O)C2)ccc1C#N 307210704 345894369 /nfs/dbraw/zinc/89/43/69/345894369.db2.gz MUJYIEZAQCZGPP-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN C=C(C)CN(C)C(=S)NC 307212137 345894599 /nfs/dbraw/zinc/89/45/99/345894599.db2.gz UZGKLPLVHHEPHO-UHFFFAOYSA-N 0 0 158.270 0.999 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@H](O)C[C@@H]1C 307214951 345896583 /nfs/dbraw/zinc/89/65/83/345896583.db2.gz SCSFZALPBOHKSE-DJLDLDEBSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@H](O)C[C@H]1C 307214955 345896409 /nfs/dbraw/zinc/89/64/09/345896409.db2.gz SCSFZALPBOHKSE-IWSPIJDZSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@@H](O)C[C@H]1C 307214953 345896416 /nfs/dbraw/zinc/89/64/16/345896416.db2.gz SCSFZALPBOHKSE-HLTSFMKQSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@@H](O)C[C@@H]1C 307214956 345896561 /nfs/dbraw/zinc/89/65/61/345896561.db2.gz SCSFZALPBOHKSE-YIZRAAEISA-N 0 0 196.250 0.518 20 30 ACEDRN C#CC(=O)N[C@H](C)c1ccc[nH]1 307217533 345898268 /nfs/dbraw/zinc/89/82/68/345898268.db2.gz MTFZTDWGJWJVLX-SSDOTTSWSA-N 0 0 162.192 0.825 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(F)C1 307217578 345898271 /nfs/dbraw/zinc/89/82/71/345898271.db2.gz MVBDMLQRXIIHTQ-YFKPBYRVSA-N 0 0 156.160 0.326 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1ccc[nH]1 307217535 345898350 /nfs/dbraw/zinc/89/83/50/345898350.db2.gz MTFZTDWGJWJVLX-ZETCQYMHSA-N 0 0 162.192 0.825 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(F)C1 307217576 345898386 /nfs/dbraw/zinc/89/83/86/345898386.db2.gz MVBDMLQRXIIHTQ-RXMQYKEDSA-N 0 0 156.160 0.326 20 30 ACEDRN C#CCC[C@H](O)c1cn[nH]c1 307220382 345900019 /nfs/dbraw/zinc/90/00/19/345900019.db2.gz HSZCJRRPIWVGGQ-QMMMGPOBSA-N 0 0 150.181 0.857 20 30 ACEDRN C#CCC[C@@H](O)c1cn[nH]c1 307220379 345900265 /nfs/dbraw/zinc/90/02/65/345900265.db2.gz HSZCJRRPIWVGGQ-MRVPVSSYSA-N 0 0 150.181 0.857 20 30 ACEDRN CNC(=O)N1CCC[C@@H](CC#N)C1 307222889 345901623 /nfs/dbraw/zinc/90/16/23/345901623.db2.gz ZERNHNNAJJUVCC-QMMMGPOBSA-N 0 0 181.239 0.951 20 30 ACEDRN CNC(=O)N1CCC[C@H](CC#N)C1 307222883 345901747 /nfs/dbraw/zinc/90/17/47/345901747.db2.gz ZERNHNNAJJUVCC-MRVPVSSYSA-N 0 0 181.239 0.951 20 30 ACEDRN C#CC(=O)NCc1cccc(F)n1 307223551 345902498 /nfs/dbraw/zinc/90/24/98/345902498.db2.gz RTWFHFOAJFDCOL-UHFFFAOYSA-N 0 0 178.166 0.470 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H](C)C#N 307225879 345903425 /nfs/dbraw/zinc/90/34/25/345903425.db2.gz UXDWVKSQKFQCMC-RNFRBKRXSA-N 0 0 165.196 0.422 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H](C)C#N 307225878 345903498 /nfs/dbraw/zinc/90/34/98/345903498.db2.gz UXDWVKSQKFQCMC-NKWVEPMBSA-N 0 0 165.196 0.422 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H](C)C#N 307225877 345903544 /nfs/dbraw/zinc/90/35/44/345903544.db2.gz UXDWVKSQKFQCMC-BQBZGAKWSA-N 0 0 165.196 0.422 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H](C)C#N 307225880 345903577 /nfs/dbraw/zinc/90/35/77/345903577.db2.gz UXDWVKSQKFQCMC-RQJHMYQMSA-N 0 0 165.196 0.422 20 30 ACEDRN C#C[C@H](C)NC(=O)C1=CCOCC1 307228474 345905812 /nfs/dbraw/zinc/90/58/12/345905812.db2.gz YCXXDTYLCCCALT-QMMMGPOBSA-N 0 0 179.219 0.471 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1=CCOCC1 307228473 345905956 /nfs/dbraw/zinc/90/59/56/345905956.db2.gz YCXXDTYLCCCALT-MRVPVSSYSA-N 0 0 179.219 0.471 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(F)c[nH]1 307235857 345912048 /nfs/dbraw/zinc/91/20/48/345912048.db2.gz FWAANBLSZRDIMP-LURJTMIESA-N 0 0 180.182 0.905 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(F)c[nH]1 307235862 345912186 /nfs/dbraw/zinc/91/21/86/345912186.db2.gz FWAANBLSZRDIMP-ZCFIWIBFSA-N 0 0 180.182 0.905 20 30 ACEDRN CC[C@H](O)CNc1cc(C#N)ncn1 307236218 345912554 /nfs/dbraw/zinc/91/25/54/345912554.db2.gz HFWRFDDFPFXQOJ-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](O)CNc1ccnc(C#N)n1 307237865 345913491 /nfs/dbraw/zinc/91/34/91/345913491.db2.gz XUKGGJYJODSSEH-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H](O)CNc1ccnc(C#N)n1 307237866 345913584 /nfs/dbraw/zinc/91/35/84/345913584.db2.gz XUKGGJYJODSSEH-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@H](O)CN(C)c1ccc(C#N)nn1 307238935 345914572 /nfs/dbraw/zinc/91/45/72/345914572.db2.gz FVKZKYDXWMMEKT-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@@H](O)CN(C)c1ccc(C#N)nn1 307238931 345914825 /nfs/dbraw/zinc/91/48/25/345914825.db2.gz FVKZKYDXWMMEKT-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN Cc1nnc(CN(C)CC#N)s1 307246109 345919255 /nfs/dbraw/zinc/91/92/55/345919255.db2.gz XGHRERJCWSAPBK-UHFFFAOYSA-N 0 0 182.252 0.802 20 30 ACEDRN C=CC(C)(C)CNC(N)=O 307245892 345919150 /nfs/dbraw/zinc/91/91/50/345919150.db2.gz WSBKTBNKKWRBRN-UHFFFAOYSA-N 0 0 142.202 0.867 20 30 ACEDRN CC(=O)[C@@H]1C[C@H](C(=O)NO)C1(C)C 307251726 345923315 /nfs/dbraw/zinc/92/33/15/345923315.db2.gz QWVJYBSJJUIGLS-NKWVEPMBSA-N 0 0 185.223 0.743 20 30 ACEDRN FC(F)CNN=C1COC1 307252841 345924716 /nfs/dbraw/zinc/92/47/16/345924716.db2.gz TXXLJOWJIGUCFN-UHFFFAOYSA-N 0 0 150.128 0.227 20 30 ACEDRN Clc1ccc(N=NC2COC2)nn1 307253716 345925078 /nfs/dbraw/zinc/92/50/78/345925078.db2.gz WAXPYDVUTNGYHD-UHFFFAOYSA-N 0 0 198.613 0.928 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@H]1C 307254751 345926000 /nfs/dbraw/zinc/92/60/00/345926000.db2.gz YJXNAOFBRGKBSP-HTQZYQBOSA-N 0 0 151.209 0.782 20 30 ACEDRN CC#CC(=O)NCc1ccc[nH]1 307257102 345928642 /nfs/dbraw/zinc/92/86/42/345928642.db2.gz BCEBXVQTKNNCDA-UHFFFAOYSA-N 0 0 162.192 0.654 20 30 ACEDRN N#CCNC(=O)C1(C#N)CCC1 307259082 345930306 /nfs/dbraw/zinc/93/03/06/345930306.db2.gz KICBIUAXYRGQJK-UHFFFAOYSA-N 0 0 163.180 0.320 20 30 ACEDRN CC(C)[C@@]1(C=O)CCS(=O)(=O)C1 307259788 345930823 /nfs/dbraw/zinc/93/08/23/345930823.db2.gz RRCXPLGXHPYDCN-MRVPVSSYSA-N 0 0 190.264 0.646 20 30 ACEDRN CC(C)[C@]1(C=O)CCS(=O)(=O)C1 307259789 345931083 /nfs/dbraw/zinc/93/10/83/345931083.db2.gz RRCXPLGXHPYDCN-QMMMGPOBSA-N 0 0 190.264 0.646 20 30 ACEDRN C[C@H](O)C(=O)N[C@@H]1CC[C@H](C#N)C1 307261085 345931460 /nfs/dbraw/zinc/93/14/60/345931460.db2.gz OSMOCOTYVXHZDO-BIIVOSGPSA-N 0 0 182.223 0.176 20 30 ACEDRN N#CCCNC(=O)Nc1cnns1 307260781 345931480 /nfs/dbraw/zinc/93/14/80/345931480.db2.gz NPUHRHRPOAUHLI-UHFFFAOYSA-N 0 0 197.223 0.573 20 30 ACEDRN C#CC(=O)NCc1ccsc1 307261037 345931581 /nfs/dbraw/zinc/93/15/81/345931581.db2.gz OJYLFOKCOSGJOK-UHFFFAOYSA-N 0 0 165.217 0.998 20 30 ACEDRN C[C@H](O)C[C@@]1(C=O)CCOC1 307261773 345932064 /nfs/dbraw/zinc/93/20/64/345932064.db2.gz VUDYMCOETHGIOQ-JGVFFNPUSA-N 0 0 158.197 0.363 20 30 ACEDRN C[C@@H](O)C[C@]1(C=O)CCOC1 307261774 345932179 /nfs/dbraw/zinc/93/21/79/345932179.db2.gz VUDYMCOETHGIOQ-SFYZADRCSA-N 0 0 158.197 0.363 20 30 ACEDRN C[C@H](O)C[C@]1(C=O)CCOC1 307261775 345932215 /nfs/dbraw/zinc/93/22/15/345932215.db2.gz VUDYMCOETHGIOQ-YUMQZZPRSA-N 0 0 158.197 0.363 20 30 ACEDRN Cc1cc(CNC(=O)CC#N)ccn1 307263691 345933430 /nfs/dbraw/zinc/93/34/30/345933430.db2.gz YZABNCVLHLKTCV-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN C#CCONC(=O)c1cncc(C)c1 307266290 345935694 /nfs/dbraw/zinc/93/56/94/345935694.db2.gz ZVOPKGKTENYYDE-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN C#CCNC(=O)C(C)(Cl)Cl 307281934 345945400 /nfs/dbraw/zinc/94/54/00/345945400.db2.gz IDOOAUHYVCZWOL-UHFFFAOYSA-N 0 0 180.034 0.930 20 30 ACEDRN C=CCNC(=O)C1=COCC1 307283285 345946052 /nfs/dbraw/zinc/94/60/52/345946052.db2.gz JNOSIWDXLRZFRD-UHFFFAOYSA-N 0 0 153.181 0.593 20 30 ACEDRN C#CCONC(=O)NC1CC1 307285167 345947650 /nfs/dbraw/zinc/94/76/50/345947650.db2.gz LWBWAXBVHQONFE-UHFFFAOYSA-N 0 0 154.169 0.013 20 30 ACEDRN COC[C@@H]1CN(CC#N)C[C@H](C)O1 307286568 345948088 /nfs/dbraw/zinc/94/80/88/345948088.db2.gz RIAVKTQKGPJRBW-IUCAKERBSA-N 0 0 184.239 0.246 20 30 ACEDRN COC[C@H]1CN(CC#N)C[C@H](C)O1 307286567 345948221 /nfs/dbraw/zinc/94/82/21/345948221.db2.gz RIAVKTQKGPJRBW-DTWKUNHWSA-N 0 0 184.239 0.246 20 30 ACEDRN COC[C@@H]1CN(CC#N)C[C@@H](C)O1 307286566 345948294 /nfs/dbraw/zinc/94/82/94/345948294.db2.gz RIAVKTQKGPJRBW-BDAKNGLRSA-N 0 0 184.239 0.246 20 30 ACEDRN COC[C@H]1CN(CC#N)C[C@@H](C)O1 307286569 345948305 /nfs/dbraw/zinc/94/83/05/345948305.db2.gz RIAVKTQKGPJRBW-RKDXNWHRSA-N 0 0 184.239 0.246 20 30 ACEDRN CNC(=O)[C@H](C#N)c1ccccn1 307287849 345948642 /nfs/dbraw/zinc/94/86/42/345948642.db2.gz VXWJEWYLOUQRDR-SSDOTTSWSA-N 0 0 175.191 0.435 20 30 ACEDRN C#CC(=O)N[C@H](C)c1nc(C)no1 307287651 345948810 /nfs/dbraw/zinc/94/88/10/345948810.db2.gz VHQFZWKITVZOPQ-RXMQYKEDSA-N 0 0 179.179 0.188 20 30 ACEDRN CNC(=O)[C@@H](C#N)c1ccccn1 307287850 345948850 /nfs/dbraw/zinc/94/88/50/345948850.db2.gz VXWJEWYLOUQRDR-ZETCQYMHSA-N 0 0 175.191 0.435 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1nc(C)no1 307287652 345948939 /nfs/dbraw/zinc/94/89/39/345948939.db2.gz VHQFZWKITVZOPQ-YFKPBYRVSA-N 0 0 179.179 0.188 20 30 ACEDRN C[C@@H](O)CN(C)c1ccnc(C#N)n1 307288351 345949239 /nfs/dbraw/zinc/94/92/39/345949239.db2.gz WVTPBXWNRRSGCE-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](O)CN(C)c1ccnc(C#N)n1 307288356 345949453 /nfs/dbraw/zinc/94/94/53/345949453.db2.gz WVTPBXWNRRSGCE-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN Cc1nnnn1CCC(C)(C)C#N 307291287 345950898 /nfs/dbraw/zinc/95/08/98/345950898.db2.gz NFFDOWDDLBUUAC-UHFFFAOYSA-N 0 0 179.227 0.921 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCC#N 307289838 345949958 /nfs/dbraw/zinc/94/99/58/345949958.db2.gz ZMLHABNRNOQTSP-QMMMGPOBSA-N 0 0 165.196 0.566 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCC#N 307289837 345950006 /nfs/dbraw/zinc/95/00/06/345950006.db2.gz ZMLHABNRNOQTSP-MRVPVSSYSA-N 0 0 165.196 0.566 20 30 ACEDRN Cn1ccnc(NCCC#N)c1=O 307291381 345950658 /nfs/dbraw/zinc/95/06/58/345950658.db2.gz NKKQBQALSOSRAB-UHFFFAOYSA-N 0 0 178.195 0.106 20 30 ACEDRN C[C@@H](CO)CNc1cc(C#N)cnn1 307292061 345951486 /nfs/dbraw/zinc/95/14/86/345951486.db2.gz BYFRRCFLOBFYGU-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN C[C@H](CO)CNc1cc(C#N)cnn1 307292071 345951532 /nfs/dbraw/zinc/95/15/32/345951532.db2.gz BYFRRCFLOBFYGU-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN C#CC(=O)NCC1(C#N)CC1 307295317 345952290 /nfs/dbraw/zinc/95/22/90/345952290.db2.gz NPFQVWCYHMJVJL-UHFFFAOYSA-N 0 0 148.165 0.040 20 30 ACEDRN C#CC(=O)NC1CCC(C)(O)CC1 307294004 345952332 /nfs/dbraw/zinc/95/23/32/345952332.db2.gz MZZVEPDNYLVDER-UHFFFAOYSA-N 0 0 181.235 0.429 20 30 ACEDRN CCNc1cc(C(=O)NO)ccn1 307295402 345952836 /nfs/dbraw/zinc/95/28/36/345952836.db2.gz PTNPPMDOISABJZ-UHFFFAOYSA-N 0 0 181.195 0.632 20 30 ACEDRN C#CCNC(=S)NN1CCCCC1 307296475 345953617 /nfs/dbraw/zinc/95/36/17/345953617.db2.gz OOWBWKLHUGAYSR-UHFFFAOYSA-N 0 0 197.307 0.485 20 30 ACEDRN C[C@@H](CO)Nc1cc(C#N)ncn1 307297837 345953992 /nfs/dbraw/zinc/95/39/92/345953992.db2.gz SVBSICAJLPTZET-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@H](O)CCNc1cc(C#N)cnn1 307299287 345954837 /nfs/dbraw/zinc/95/48/37/345954837.db2.gz AYAKTFIKXFDPGS-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C#CCNC(=O)c1n[nH]cc1C 307299940 345955195 /nfs/dbraw/zinc/95/51/95/345955195.db2.gz ZQGABRODYYMXFW-UHFFFAOYSA-N 0 0 163.180 0.081 20 30 ACEDRN C#CCNC(=O)N1CCOC[C@@H]1C 307300656 345955284 /nfs/dbraw/zinc/95/52/84/345955284.db2.gz SNOVWRFIBUUBRX-QMMMGPOBSA-N 0 0 182.223 0.050 20 30 ACEDRN C[C@H](CO)N(C)c1cc(C#N)cnn1 307300016 345955511 /nfs/dbraw/zinc/95/55/11/345955511.db2.gz BPNGSQWYWKJKBG-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN CC(C)(O)C(=O)NCC1(C#N)CC1 307300648 345955517 /nfs/dbraw/zinc/95/55/17/345955517.db2.gz SNCIWCCNFVSLHC-UHFFFAOYSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@H](CO)Sc1cc(C#N)cnn1 307302240 345957107 /nfs/dbraw/zinc/95/71/07/345957107.db2.gz NFCSZUSREGOOAK-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C=C(C)CN1C(=O)[C@H](C)NC1=S 307303111 345957343 /nfs/dbraw/zinc/95/73/43/345957343.db2.gz DQOAHPOFAASBQS-LURJTMIESA-N 0 0 184.264 0.668 20 30 ACEDRN C=C(C)CN1C(=O)[C@@H](C)NC1=S 307303117 345957574 /nfs/dbraw/zinc/95/75/74/345957574.db2.gz DQOAHPOFAASBQS-ZCFIWIBFSA-N 0 0 184.264 0.668 20 30 ACEDRN C#C[C@H](C)NC(=O)c1n[nH]cc1C 307305639 345959461 /nfs/dbraw/zinc/95/94/61/345959461.db2.gz RSWFIRCDYUQDPO-ZETCQYMHSA-N 0 0 177.207 0.470 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1n[nH]cc1C 307305637 345959604 /nfs/dbraw/zinc/95/96/04/345959604.db2.gz RSWFIRCDYUQDPO-SSDOTTSWSA-N 0 0 177.207 0.470 20 30 ACEDRN C#CCONC(=O)c1cc(C)nn1C 307314564 345965568 /nfs/dbraw/zinc/96/55/68/345965568.db2.gz LFOMKPUBUGOYMZ-UHFFFAOYSA-N 0 0 193.206 0.023 20 30 ACEDRN C[C@H]1[C@@H](C)N(CC#N)CC[S@]1=O 307319041 345968320 /nfs/dbraw/zinc/96/83/20/345968320.db2.gz MZBLROOEIUULDT-RGNHYFCHSA-N 0 0 186.280 0.351 20 30 ACEDRN C[C@@H]1[C@@H](C)[S@@](=O)CCN1CC#N 307319043 345968356 /nfs/dbraw/zinc/96/83/56/345968356.db2.gz MZBLROOEIUULDT-RWYTXXIDSA-N 0 0 186.280 0.351 20 30 ACEDRN C[C@H]1[C@@H](C)N(CC#N)CC[S@@]1=O 307319042 345968413 /nfs/dbraw/zinc/96/84/13/345968413.db2.gz MZBLROOEIUULDT-LWINAJNOSA-N 0 0 186.280 0.351 20 30 ACEDRN C[C@@H]1[C@@H](C)[S@](=O)CCN1CC#N 307319040 345968460 /nfs/dbraw/zinc/96/84/60/345968460.db2.gz MZBLROOEIUULDT-DNSOKLHBSA-N 0 0 186.280 0.351 20 30 ACEDRN C=CCC(F)(F)C(=O)NC 307324092 345971033 /nfs/dbraw/zinc/97/10/33/345971033.db2.gz DMIADMCEDDHQAD-UHFFFAOYSA-N 0 0 149.140 0.944 20 30 ACEDRN CC#CCNC(=O)NOCC 307325095 345972281 /nfs/dbraw/zinc/97/22/81/345972281.db2.gz SMRPJOQYDDJKGW-UHFFFAOYSA-N 0 0 156.185 0.260 20 30 ACEDRN Cc1nnc(NCCC#N)nc1C 307324877 345972333 /nfs/dbraw/zinc/97/23/33/345972333.db2.gz SHRCHJUNCQAFFL-UHFFFAOYSA-N 0 0 177.211 0.814 20 30 ACEDRN CC(C)(C#N)C(=O)NCCF 307332430 345976691 /nfs/dbraw/zinc/97/66/91/345976691.db2.gz FFJJOSMFIAJTMH-UHFFFAOYSA-N 0 0 158.176 0.622 20 30 ACEDRN C[C@H](O)CN1CC[C@](F)(C#N)C1 307328636 345974302 /nfs/dbraw/zinc/97/43/02/345974302.db2.gz VZCDCGJFIXNSFW-YUMQZZPRSA-N 0 0 172.203 0.305 20 30 ACEDRN C[C@@H](O)CN1CC[C@@](F)(C#N)C1 307328633 345974356 /nfs/dbraw/zinc/97/43/56/345974356.db2.gz VZCDCGJFIXNSFW-HTQZYQBOSA-N 0 0 172.203 0.305 20 30 ACEDRN CC#CCCn1cnc([N+](=O)[O-])n1 307329645 345974780 /nfs/dbraw/zinc/97/47/80/345974780.db2.gz XFGSTJCKIRJDOR-UHFFFAOYSA-N 0 0 180.167 0.600 20 30 ACEDRN C=C1CCN(C(=O)NC)CC1 307334772 345977680 /nfs/dbraw/zinc/97/76/80/345977680.db2.gz MAXUEGDHCNAIRK-UHFFFAOYSA-N 0 0 154.213 0.978 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC[C@H](CC#N)C1 307336551 345978819 /nfs/dbraw/zinc/97/88/19/345978819.db2.gz SCNLVNGGBMNCCA-DTWKUNHWSA-N 0 0 195.266 0.486 20 30 ACEDRN C[C@H](C(N)=O)N1CCC[C@@H](CC#N)C1 307336547 345978996 /nfs/dbraw/zinc/97/89/96/345978996.db2.gz SCNLVNGGBMNCCA-BDAKNGLRSA-N 0 0 195.266 0.486 20 30 ACEDRN C[C@H](C(N)=O)N1CCC[C@H](CC#N)C1 307336560 345979138 /nfs/dbraw/zinc/97/91/38/345979138.db2.gz SCNLVNGGBMNCCA-RKDXNWHRSA-N 0 0 195.266 0.486 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC[C@@H](CC#N)C1 307336555 345979186 /nfs/dbraw/zinc/97/91/86/345979186.db2.gz SCNLVNGGBMNCCA-IUCAKERBSA-N 0 0 195.266 0.486 20 30 ACEDRN O=CC1([C@H]2CCS(=O)(=O)C2)CC1 307337938 345980045 /nfs/dbraw/zinc/98/00/45/345980045.db2.gz PTYWWHXVPPWDHI-ZETCQYMHSA-N 0 0 188.248 0.400 20 30 ACEDRN O=CC1([C@@H]2CCS(=O)(=O)C2)CC1 307337937 345980034 /nfs/dbraw/zinc/98/00/34/345980034.db2.gz PTYWWHXVPPWDHI-SSDOTTSWSA-N 0 0 188.248 0.400 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@@H](O)[C@H](C)C1 307339464 345980863 /nfs/dbraw/zinc/98/08/63/345980863.db2.gz TWOUHNQJBMNYGB-IWSPIJDZSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@@H](C)[C@@H](O)C1 307339463 345981228 /nfs/dbraw/zinc/98/12/28/345981228.db2.gz TWOUHNQJBMNYGB-HLTSFMKQSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@H](C)[C@H](O)C1 307339462 345981256 /nfs/dbraw/zinc/98/12/56/345981256.db2.gz TWOUHNQJBMNYGB-DJLDLDEBSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@H](C#N)C(=O)N1C[C@H](C)[C@@H](O)C1 307339465 345981380 /nfs/dbraw/zinc/98/13/80/345981380.db2.gz TWOUHNQJBMNYGB-YIZRAAEISA-N 0 0 196.250 0.375 20 30 ACEDRN CC#CCNC(=O)[C@H]1C[C@@H]1C 307340751 345982003 /nfs/dbraw/zinc/98/20/03/345982003.db2.gz YJXNAOFBRGKBSP-YUMQZZPRSA-N 0 0 151.209 0.782 20 30 ACEDRN CC#CCNC(=O)[C@H]1C[C@H]1C 307340750 345982025 /nfs/dbraw/zinc/98/20/25/345982025.db2.gz YJXNAOFBRGKBSP-SFYZADRCSA-N 0 0 151.209 0.782 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@@H]1C 307340749 345982278 /nfs/dbraw/zinc/98/22/78/345982278.db2.gz YJXNAOFBRGKBSP-JGVFFNPUSA-N 0 0 151.209 0.782 20 30 ACEDRN N#Cc1cc(SCCO)ncn1 307346315 345984743 /nfs/dbraw/zinc/98/47/43/345984743.db2.gz OXFJPRJPYVAHIS-UHFFFAOYSA-N 0 0 181.220 0.433 20 30 ACEDRN N#CCCSCCC(N)=O 307347777 345986109 /nfs/dbraw/zinc/98/61/09/345986109.db2.gz QUDGTFPQNOCRTH-UHFFFAOYSA-N 0 0 158.226 0.509 20 30 ACEDRN CC(F)(F)C(=O)NC1(C#N)CC1 307349970 345987062 /nfs/dbraw/zinc/98/70/62/345987062.db2.gz ZBUBIVLFSAETAN-UHFFFAOYSA-N 0 0 174.150 0.814 20 30 ACEDRN C[C@@H](CO)Nc1ccc(C#N)nn1 307350519 345987688 /nfs/dbraw/zinc/98/76/88/345987688.db2.gz AUWZVVVITMSWFT-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN Cc1nc([C@H](C#N)C(N)=O)sc1C 307351551 345988059 /nfs/dbraw/zinc/98/80/59/345988059.db2.gz BLWQUBVZTUMELK-ZCFIWIBFSA-N 0 0 195.247 0.852 20 30 ACEDRN Cc1nc([C@@H](C#N)C(N)=O)sc1C 307351546 345988080 /nfs/dbraw/zinc/98/80/80/345988080.db2.gz BLWQUBVZTUMELK-LURJTMIESA-N 0 0 195.247 0.852 20 30 ACEDRN C#CC(=O)NCCC1(C)CC1 307352345 345988647 /nfs/dbraw/zinc/98/86/47/345988647.db2.gz QWLNWCUDABSJDH-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C#CC[C@H](O)c1cn[nH]c1 307358517 345992737 /nfs/dbraw/zinc/99/27/37/345992737.db2.gz YVHYXOLLMJBAIX-ZETCQYMHSA-N 0 0 136.154 0.466 20 30 ACEDRN C#CC[C@@H](O)c1cn[nH]c1 307358516 345992966 /nfs/dbraw/zinc/99/29/66/345992966.db2.gz YVHYXOLLMJBAIX-SSDOTTSWSA-N 0 0 136.154 0.466 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCC1 307468855 346058821 /nfs/dbraw/zinc/05/88/21/346058821.db2.gz SFBARYMADKDYOI-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN Cc1ccc(CC(=O)NO)cc1O 307365500 345996826 /nfs/dbraw/zinc/99/68/26/345996826.db2.gz JVWKKXOECDBHTL-UHFFFAOYSA-N 0 0 181.191 0.749 20 30 ACEDRN C=C(C)CCNC(=O)NC 307364728 345997021 /nfs/dbraw/zinc/99/70/21/345997021.db2.gz LIASCPRBQZIIIE-UHFFFAOYSA-N 0 0 142.202 0.882 20 30 ACEDRN CN(CC#N)[C@@H]1CC(C)(C)OC1=O 307370138 346000128 /nfs/dbraw/zinc/00/01/28/346000128.db2.gz ONRFPLSBRXQSBB-SSDOTTSWSA-N 0 0 182.223 0.536 20 30 ACEDRN CN(CC#N)[C@H]1CC(C)(C)OC1=O 307370141 346000378 /nfs/dbraw/zinc/00/03/78/346000378.db2.gz ONRFPLSBRXQSBB-ZETCQYMHSA-N 0 0 182.223 0.536 20 30 ACEDRN C#CCNC(=O)c1ccc(C#N)o1 307372635 346001264 /nfs/dbraw/zinc/00/12/64/346001264.db2.gz RDNNQIUFWRZFES-UHFFFAOYSA-N 0 0 174.159 0.514 20 30 ACEDRN C[C@@H](CO)C1(C=O)CC1 307373445 346001833 /nfs/dbraw/zinc/00/18/33/346001833.db2.gz WRBOCCHCIMSDQQ-LURJTMIESA-N 0 0 128.171 0.594 20 30 ACEDRN CC[C@H](CO)Nc1ccnc(C#N)n1 307373426 346001834 /nfs/dbraw/zinc/00/18/34/346001834.db2.gz WOUWFEQRZPCPLE-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](CO)C1(C=O)CC1 307373446 346002285 /nfs/dbraw/zinc/00/22/85/346002285.db2.gz WRBOCCHCIMSDQQ-ZCFIWIBFSA-N 0 0 128.171 0.594 20 30 ACEDRN C[C@H](CCO)Nc1cc(C#N)ncn1 307378959 346004880 /nfs/dbraw/zinc/00/48/80/346004880.db2.gz YFAAEUFTLQGEDS-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN CC#CCN(C)C(=O)NCC 307380045 346006041 /nfs/dbraw/zinc/00/60/41/346006041.db2.gz ZOCQLJOMZMUGPR-UHFFFAOYSA-N 0 0 154.213 0.671 20 30 ACEDRN C[C@H](NC(=O)CC#N)[C@H]1CCCOC1 307383748 346008014 /nfs/dbraw/zinc/00/80/14/346008014.db2.gz IVEDKWRHKIPKBW-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CC[C@H]1CCCN(C(N)=O)C1 307383930 346008021 /nfs/dbraw/zinc/00/80/21/346008021.db2.gz FHSQGSCGTNFZTD-SSDOTTSWSA-N 0 0 167.212 0.691 20 30 ACEDRN C[C@@H](NC(=O)CC#N)[C@@H]1CCCOC1 307383749 346008076 /nfs/dbraw/zinc/00/80/76/346008076.db2.gz IVEDKWRHKIPKBW-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](NC(=O)CC#N)[C@H]1CCCOC1 307383746 346008091 /nfs/dbraw/zinc/00/80/91/346008091.db2.gz IVEDKWRHKIPKBW-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CCNC(=O)[C@H]1CCCSC1 307386628 346009623 /nfs/dbraw/zinc/00/96/23/346009623.db2.gz BKHCYCZJAYDNBR-QMMMGPOBSA-N 0 0 183.276 0.879 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCCSC1 307386627 346009715 /nfs/dbraw/zinc/00/97/15/346009715.db2.gz BKHCYCZJAYDNBR-MRVPVSSYSA-N 0 0 183.276 0.879 20 30 ACEDRN C=C[C@@H](O)c1cn[nH]c1 307388608 346010625 /nfs/dbraw/zinc/01/06/25/346010625.db2.gz OKNLGHYFKQFPFE-ZCFIWIBFSA-N 0 0 124.143 0.629 20 30 ACEDRN C=C[C@H](O)c1cn[nH]c1 307388607 346010673 /nfs/dbraw/zinc/01/06/73/346010673.db2.gz OKNLGHYFKQFPFE-LURJTMIESA-N 0 0 124.143 0.629 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCOC[C@@H]1C 307391954 346012833 /nfs/dbraw/zinc/01/28/33/346012833.db2.gz XKDFFPNFNTWQJQ-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCOC[C@H]1C 307391953 346013083 /nfs/dbraw/zinc/01/30/83/346013083.db2.gz XKDFFPNFNTWQJQ-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1COCCCN1C(=O)[C@H](C)C#N 307391952 346013159 /nfs/dbraw/zinc/01/31/59/346013159.db2.gz XKDFFPNFNTWQJQ-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CC[C@@]1(C=O)CCOC1 307393163 346013361 /nfs/dbraw/zinc/01/33/61/346013361.db2.gz BAHQWBYABKBCBB-QMMMGPOBSA-N 0 0 138.166 0.615 20 30 ACEDRN C#CC[C@]1(C=O)CCOC1 307393160 346013485 /nfs/dbraw/zinc/01/34/85/346013485.db2.gz BAHQWBYABKBCBB-MRVPVSSYSA-N 0 0 138.166 0.615 20 30 ACEDRN C#CC[C@]1(C=O)CCS(=O)(=O)C1 307394544 346014741 /nfs/dbraw/zinc/01/47/41/346014741.db2.gz DGXPQQMPBCPTAY-MRVPVSSYSA-N 0 0 186.232 0.014 20 30 ACEDRN N/C(Cc1cccc(N)c1)=N/O 307394723 346014811 /nfs/dbraw/zinc/01/48/11/346014811.db2.gz FJNPQQBHVLMBNS-UHFFFAOYSA-N 0 0 165.196 0.558 20 30 ACEDRN C#CC[C@@]1(C=O)CCS(=O)(=O)C1 307394546 346014833 /nfs/dbraw/zinc/01/48/33/346014833.db2.gz DGXPQQMPBCPTAY-QMMMGPOBSA-N 0 0 186.232 0.014 20 30 ACEDRN N#CCCN1CC[C@@](F)(C#N)C1 307400768 346018877 /nfs/dbraw/zinc/01/88/77/346018877.db2.gz BLYPNRFYUXXWHR-MRVPVSSYSA-N 0 0 167.187 0.838 20 30 ACEDRN N#CCCN1CC[C@](F)(C#N)C1 307400774 346019051 /nfs/dbraw/zinc/01/90/51/346019051.db2.gz BLYPNRFYUXXWHR-QMMMGPOBSA-N 0 0 167.187 0.838 20 30 ACEDRN C#CCNC(=O)c1cc(C#N)c[nH]1 307401242 346019503 /nfs/dbraw/zinc/01/95/03/346019503.db2.gz AVSDJHSHPQCRJM-UHFFFAOYSA-N 0 0 173.175 0.249 20 30 ACEDRN C#C[C@H](C)N1C(=O)[C@@H](C)NC1=S 307402595 346019966 /nfs/dbraw/zinc/01/99/66/346019966.db2.gz APRNMRMGHYMPTJ-NTSWFWBYSA-N 0 0 182.248 0.113 20 30 ACEDRN C#C[C@H](C)N1C(=O)[C@H](C)NC1=S 307402624 346020040 /nfs/dbraw/zinc/02/00/40/346020040.db2.gz APRNMRMGHYMPTJ-WDSKDSINSA-N 0 0 182.248 0.113 20 30 ACEDRN C#C[C@@H](C)N1C(=O)[C@H](C)NC1=S 307402615 346020156 /nfs/dbraw/zinc/02/01/56/346020156.db2.gz APRNMRMGHYMPTJ-RITPCOANSA-N 0 0 182.248 0.113 20 30 ACEDRN C#C[C@@H](C)N1C(=O)[C@@H](C)NC1=S 307402605 346020306 /nfs/dbraw/zinc/02/03/06/346020306.db2.gz APRNMRMGHYMPTJ-PHDIDXHHSA-N 0 0 182.248 0.113 20 30 ACEDRN C#CCNC(=O)C1CCSCC1 307405794 346022445 /nfs/dbraw/zinc/02/24/45/346022445.db2.gz BVBJEQZJNHTDIW-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN C=CCn1ccc(=O)c([N+](=O)[O-])c1 307413769 346028033 /nfs/dbraw/zinc/02/80/33/346028033.db2.gz SIBVWFQNDPPIQH-UHFFFAOYSA-N 0 0 180.163 0.943 20 30 ACEDRN N#Cc1nc(N)n(CC2CC2)c1C#N 307414723 346029147 /nfs/dbraw/zinc/02/91/47/346029147.db2.gz JIDFJCUUOVUICP-UHFFFAOYSA-N 0 0 187.206 0.619 20 30 ACEDRN N#Cc1cncnc1NCCCO 307415743 346029593 /nfs/dbraw/zinc/02/95/93/346029593.db2.gz VLHFRTFTHPOZNR-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN C#CC(=O)Nc1ccc(=O)[nH]c1 307418064 346030430 /nfs/dbraw/zinc/03/04/30/346030430.db2.gz PBZIRDHNZKSXAC-UHFFFAOYSA-N 0 0 162.148 0.359 20 30 ACEDRN CC#CC(=O)NCCC1CC1 307419228 346031077 /nfs/dbraw/zinc/03/10/77/346031077.db2.gz XTDZZWXIFSXFPA-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN N#Cc1cncnc1N1CCC1 307419392 346031098 /nfs/dbraw/zinc/03/10/98/346031098.db2.gz HTMXEQDDPYCRJO-UHFFFAOYSA-N 0 0 160.180 0.558 20 30 ACEDRN N#CCOC(=O)c1cc[nH]n1 307420313 346031450 /nfs/dbraw/zinc/03/14/50/346031450.db2.gz LXSLTJIHLCFPJH-UHFFFAOYSA-N 0 0 151.125 0.090 20 30 ACEDRN C#CCNC(=O)C1=CCCCO1 307420033 346031571 /nfs/dbraw/zinc/03/15/71/346031571.db2.gz YXJVYNDVOCTLIY-UHFFFAOYSA-N 0 0 165.192 0.430 20 30 ACEDRN COC(=O)C#Cc1ccc[nH]1 307420826 346031953 /nfs/dbraw/zinc/03/19/53/346031953.db2.gz ZSNICHVLBUPBQT-UHFFFAOYSA-N 0 0 149.149 0.539 20 30 ACEDRN N#CCN1CCc2c[nH]nc2C1 307424251 346033671 /nfs/dbraw/zinc/03/36/71/346033671.db2.gz NUYSYKIDNLSEPF-UHFFFAOYSA-N 0 0 162.196 0.291 20 30 ACEDRN CONC(=O)N[C@@H]1CC[C@H](C#N)C1 307424569 346033805 /nfs/dbraw/zinc/03/38/05/346033805.db2.gz OADLEJVAALFHLA-NKWVEPMBSA-N 0 0 183.211 0.539 20 30 ACEDRN CO[C@@H](C)CNc1cc(C#N)ncn1 307425587 346034253 /nfs/dbraw/zinc/03/42/53/346034253.db2.gz OYBZWKKQAHSOFU-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN CO[C@H](C)CNc1cc(C#N)ncn1 307425586 346034288 /nfs/dbraw/zinc/03/42/88/346034288.db2.gz OYBZWKKQAHSOFU-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CC(C)(O)CNc1ncncc1C#N 307426909 346034606 /nfs/dbraw/zinc/03/46/06/346034606.db2.gz PUTATOCUIBKKOO-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CNC(=S)N[C@@H]1CC[C@H](C#N)C1 307431601 346036410 /nfs/dbraw/zinc/03/64/10/346036410.db2.gz XWSBEOSPSSLVIV-NKWVEPMBSA-N 0 0 183.280 0.773 20 30 ACEDRN C#CCONC(=O)c1ccnc(F)c1 307434645 346038417 /nfs/dbraw/zinc/03/84/17/346038417.db2.gz MIFGIQBJLSGUJS-UHFFFAOYSA-N 0 0 194.165 0.515 20 30 ACEDRN C[C@H]1CCC[C@]1(C=O)CO 307434988 346038385 /nfs/dbraw/zinc/03/83/85/346038385.db2.gz MXVMYKCQTRUHHN-YUMQZZPRSA-N 0 0 142.198 0.984 20 30 ACEDRN C[C@@H]1CCC[C@]1(C=O)CO 307434987 346038504 /nfs/dbraw/zinc/03/85/04/346038504.db2.gz MXVMYKCQTRUHHN-SFYZADRCSA-N 0 0 142.198 0.984 20 30 ACEDRN C[C@H]1CCC[C@@]1(C=O)CO 307434986 346038550 /nfs/dbraw/zinc/03/85/50/346038550.db2.gz MXVMYKCQTRUHHN-JGVFFNPUSA-N 0 0 142.198 0.984 20 30 ACEDRN C[C@@H]1CCC[C@@]1(C=O)CO 307434985 346038685 /nfs/dbraw/zinc/03/86/85/346038685.db2.gz MXVMYKCQTRUHHN-HTQZYQBOSA-N 0 0 142.198 0.984 20 30 ACEDRN C#CCNC(=O)Nc1ccn(C)n1 307436430 346039289 /nfs/dbraw/zinc/03/92/89/346039289.db2.gz SYLBMTRGUBCVMT-UHFFFAOYSA-N 0 0 178.195 0.175 20 30 ACEDRN CC(C)(C=O)[C@H]1CCS(=O)(=O)C1 307437453 346039639 /nfs/dbraw/zinc/03/96/39/346039639.db2.gz QPGORRLYVXAEJG-ZETCQYMHSA-N 0 0 190.264 0.646 20 30 ACEDRN CC(C)(C=O)[C@@H]1CCS(=O)(=O)C1 307437451 346039645 /nfs/dbraw/zinc/03/96/45/346039645.db2.gz QPGORRLYVXAEJG-SSDOTTSWSA-N 0 0 190.264 0.646 20 30 ACEDRN CNC(=O)c1c[nH]c(C#N)c1 307437300 346039653 /nfs/dbraw/zinc/03/96/53/346039653.db2.gz LXCOPZSGBMQRQB-UHFFFAOYSA-N 0 0 149.153 0.246 20 30 ACEDRN C#CCNC(=O)N1CC=CCC1 307438682 346040191 /nfs/dbraw/zinc/04/01/91/346040191.db2.gz WCPZSNYZCGJYSN-UHFFFAOYSA-N 0 0 164.208 0.591 20 30 ACEDRN CC#CC(=O)Nc1c[nH]ccc1=O 307439527 346040669 /nfs/dbraw/zinc/04/06/69/346040669.db2.gz WTORJWQXZMEPAL-UHFFFAOYSA-N 0 0 176.175 0.749 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CCC1 307439628 346041181 /nfs/dbraw/zinc/04/11/81/346041181.db2.gz XFABEIJAYGPNGQ-SSDOTTSWSA-N 0 0 152.197 0.423 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CCC1 307439629 346041361 /nfs/dbraw/zinc/04/13/61/346041361.db2.gz XFABEIJAYGPNGQ-ZETCQYMHSA-N 0 0 152.197 0.423 20 30 ACEDRN Cc1ccnc(CNC(=O)CC#N)c1 307442302 346042971 /nfs/dbraw/zinc/04/29/71/346042971.db2.gz SPGFVYXXAQEZJB-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN COC1CN(c2cc(C#N)ncn2)C1 307446983 346045770 /nfs/dbraw/zinc/04/57/70/346045770.db2.gz XFOYRXFLBYVQMW-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN OCC#CCNc1cncc(Cl)n1 307449612 346047003 /nfs/dbraw/zinc/04/70/03/346047003.db2.gz BGAZCTZBQMQVOA-UHFFFAOYSA-N 0 0 197.625 0.538 20 30 ACEDRN COC[C@@H](C)Nc1ccnc(C#N)n1 307450834 346048056 /nfs/dbraw/zinc/04/80/56/346048056.db2.gz QFOWCRDRAUTAMM-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN COC[C@H](C)Nc1ccnc(C#N)n1 307450835 346048075 /nfs/dbraw/zinc/04/80/75/346048075.db2.gz QFOWCRDRAUTAMM-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN C#CCNC(=O)N(C)C(C)C 307452627 346048838 /nfs/dbraw/zinc/04/88/38/346048838.db2.gz TXXXSFWWTGJYPY-UHFFFAOYSA-N 0 0 154.213 0.669 20 30 ACEDRN C[C@@H]1CN(CCCC#N)CC(=O)N1 307452471 346048873 /nfs/dbraw/zinc/04/88/73/346048873.db2.gz TVYABOJBDGKICW-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN C[C@H]1CN(CCCC#N)CC(=O)N1 307452472 346048886 /nfs/dbraw/zinc/04/88/86/346048886.db2.gz TVYABOJBDGKICW-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN N#CCC(=O)NC1CCC(CO)CC1 307453068 346049152 /nfs/dbraw/zinc/04/91/52/346049152.db2.gz YZUCPIZFCJXYNW-UHFFFAOYSA-N 0 0 196.250 0.567 20 30 ACEDRN N#Cc1ccc(=O)n(CCF)c1 307454228 346049887 /nfs/dbraw/zinc/04/98/87/346049887.db2.gz WUVWDHRNIREXFN-UHFFFAOYSA-N 0 0 166.155 0.689 20 30 ACEDRN C=CCNC(=O)Nc1cnnn1C 307459041 346053508 /nfs/dbraw/zinc/05/35/08/346053508.db2.gz AOJHGFDIHNUORJ-UHFFFAOYSA-N 0 0 181.199 0.123 20 30 ACEDRN CCOC1CC2(C1)O[C@@H]2C#N 307466481 346057701 /nfs/dbraw/zinc/05/77/01/346057701.db2.gz JWSJUUPLWLWSLT-ZUEIMRROSA-N 0 0 153.181 0.846 20 30 ACEDRN CCOC1CC2(C1)O[C@H]2C#N 307466480 346057730 /nfs/dbraw/zinc/05/77/30/346057730.db2.gz JWSJUUPLWLWSLT-WTIBDHCWSA-N 0 0 153.181 0.846 20 30 ACEDRN CONC(=O)c1c[nH]c(C#N)c1 307468285 346058645 /nfs/dbraw/zinc/05/86/45/346058645.db2.gz MDBHWPGPUDHTAS-UHFFFAOYSA-N 0 0 165.152 0.178 20 30 ACEDRN CC[C@@H](CO)Nc1cc(C#N)cnn1 307471897 346060517 /nfs/dbraw/zinc/06/05/17/346060517.db2.gz QANAFKCNMDAKHX-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@H](CO)Nc1cc(C#N)cnn1 307471896 346060527 /nfs/dbraw/zinc/06/05/27/346060527.db2.gz QANAFKCNMDAKHX-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1O 307473083 346061501 /nfs/dbraw/zinc/06/15/01/346061501.db2.gz GUEAPAMLJIFOLH-YUMQZZPRSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1O 307473081 346061524 /nfs/dbraw/zinc/06/15/24/346061524.db2.gz GUEAPAMLJIFOLH-JGVFFNPUSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@H]1O 307473080 346061722 /nfs/dbraw/zinc/06/17/22/346061722.db2.gz GUEAPAMLJIFOLH-HTQZYQBOSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@@H]1CN(C(=O)C(C)(C)C#N)C[C@@H]1O 307473082 346061730 /nfs/dbraw/zinc/06/17/30/346061730.db2.gz GUEAPAMLJIFOLH-SFYZADRCSA-N 0 0 196.250 0.375 20 30 ACEDRN Cc1ncc(NC(=O)[C@H](C)C#N)cn1 307473782 346062053 /nfs/dbraw/zinc/06/20/53/346062053.db2.gz IEWKOGFZHIYGFX-ZCFIWIBFSA-N 0 0 190.206 0.883 20 30 ACEDRN Cc1ncc(NC(=O)[C@@H](C)C#N)cn1 307473781 346062326 /nfs/dbraw/zinc/06/23/26/346062326.db2.gz IEWKOGFZHIYGFX-LURJTMIESA-N 0 0 190.206 0.883 20 30 ACEDRN Cn1nnnc1N[C@@H]1CC[C@H](C#N)C1 307475246 346063224 /nfs/dbraw/zinc/06/32/24/346063224.db2.gz BCGHCYBRENUCSB-NKWVEPMBSA-N 0 0 192.226 0.314 20 30 ACEDRN CC(C)OC(C)(C)/C(N)=N/O 307475228 346063315 /nfs/dbraw/zinc/06/33/15/346063315.db2.gz BAQMXEJVRXTAAH-UHFFFAOYSA-N 0 0 160.217 0.936 20 30 ACEDRN Cc1nsc(NCCO)c1C#N 307476791 346064274 /nfs/dbraw/zinc/06/42/74/346064274.db2.gz HGHSZTZQFOLJCC-UHFFFAOYSA-N 0 0 183.236 0.727 20 30 ACEDRN C#CCNC(=S)N(C)C 307484795 346068737 /nfs/dbraw/zinc/06/87/37/346068737.db2.gz ILQOZIGTWXSQCU-UHFFFAOYSA-N 0 0 142.227 0.056 20 30 ACEDRN Clc1cncc(N=NC2COC2)n1 307484791 346068885 /nfs/dbraw/zinc/06/88/85/346068885.db2.gz ILHVULITLHCPKC-UHFFFAOYSA-N 0 0 198.613 0.928 20 30 ACEDRN C#CCNC(=O)c1csnc1C 307487747 346069808 /nfs/dbraw/zinc/06/98/08/346069808.db2.gz OBHJAFHVBKJMOG-UHFFFAOYSA-N 0 0 180.232 0.815 20 30 ACEDRN CON=C(N)C1CCOCC1 307493313 346072900 /nfs/dbraw/zinc/07/29/00/346072900.db2.gz QPIFBLLNXVGTTL-UHFFFAOYSA-N 0 0 158.201 0.332 20 30 ACEDRN C=CCNc1ncc([N+](=O)[O-])c(N)n1 307495511 346074497 /nfs/dbraw/zinc/07/44/97/346074497.db2.gz RMDXLISSLKYOBP-UHFFFAOYSA-N 0 0 195.182 0.565 20 30 ACEDRN CCc1n[nH]c(C(=O)NO)c1Cl 307495860 346074545 /nfs/dbraw/zinc/07/45/45/346074545.db2.gz ISADEDXCGLJRQG-UHFFFAOYSA-N 0 0 189.602 0.745 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C(=O)[O-])CC[C@@H]1C 307498009 346075305 /nfs/dbraw/zinc/07/53/05/346075305.db2.gz KWTOGELEUHSZNP-IUCAKERBSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[N@H+]1C[C@H](C(=O)[O-])CC[C@@H]1C 307498008 346075529 /nfs/dbraw/zinc/07/55/29/346075529.db2.gz KWTOGELEUHSZNP-DTWKUNHWSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C(=O)[O-])CC[C@H]1C 307498007 346075551 /nfs/dbraw/zinc/07/55/51/346075551.db2.gz KWTOGELEUHSZNP-BDAKNGLRSA-N 0 0 181.235 0.805 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H]1CCSC1 307498193 346075806 /nfs/dbraw/zinc/07/58/06/346075806.db2.gz GUJFIYYERWYQKQ-HTQZYQBOSA-N 0 0 198.291 0.813 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1CCSC1 307498196 346075850 /nfs/dbraw/zinc/07/58/50/346075850.db2.gz GUJFIYYERWYQKQ-YUMQZZPRSA-N 0 0 198.291 0.813 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H]1CCSC1 307498195 346076049 /nfs/dbraw/zinc/07/60/49/346076049.db2.gz GUJFIYYERWYQKQ-SFYZADRCSA-N 0 0 198.291 0.813 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1CCSC1 307498194 346076109 /nfs/dbraw/zinc/07/61/09/346076109.db2.gz GUJFIYYERWYQKQ-JGVFFNPUSA-N 0 0 198.291 0.813 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CCCOCC1 307500785 346077397 /nfs/dbraw/zinc/07/73/97/346077397.db2.gz MODVYLJHXWNNOI-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCCOCC1 307500794 346077534 /nfs/dbraw/zinc/07/75/34/346077534.db2.gz MODVYLJHXWNNOI-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CCCOCC1 307500804 346077562 /nfs/dbraw/zinc/07/75/62/346077562.db2.gz MODVYLJHXWNNOI-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CCN1C(=O)N[C@H](C(C)C)C1=O 307506836 346080469 /nfs/dbraw/zinc/08/04/69/346080469.db2.gz YVOIHSQOKZWNOL-SSDOTTSWSA-N 0 0 180.207 0.196 20 30 ACEDRN N#C[C@@H]1O[C@@]12CCCOC2 307508986 346081351 /nfs/dbraw/zinc/08/13/51/346081351.db2.gz RZBHMGGDYYEOSG-NKWVEPMBSA-N 0 0 139.154 0.458 20 30 ACEDRN N#C[C@H]1O[C@@]12CCCOC2 307508988 346081392 /nfs/dbraw/zinc/08/13/92/346081392.db2.gz RZBHMGGDYYEOSG-RNFRBKRXSA-N 0 0 139.154 0.458 20 30 ACEDRN N#C[C@H]1O[C@]12CCCOC2 307508989 346081499 /nfs/dbraw/zinc/08/14/99/346081499.db2.gz RZBHMGGDYYEOSG-RQJHMYQMSA-N 0 0 139.154 0.458 20 30 ACEDRN N#C[C@@H]1O[C@]12CCCOC2 307508985 346081506 /nfs/dbraw/zinc/08/15/06/346081506.db2.gz RZBHMGGDYYEOSG-BQBZGAKWSA-N 0 0 139.154 0.458 20 30 ACEDRN C#C[C@H](C)NC(=O)c1nnc(C)s1 307510371 346082343 /nfs/dbraw/zinc/08/23/43/346082343.db2.gz CPRAGYXCRGADBB-YFKPBYRVSA-N 0 0 195.247 0.598 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1nnc(C)s1 307510368 346082375 /nfs/dbraw/zinc/08/23/75/346082375.db2.gz CPRAGYXCRGADBB-RXMQYKEDSA-N 0 0 195.247 0.598 20 30 ACEDRN C#CCNC(=O)Nc1nnc(C)s1 307512464 346083425 /nfs/dbraw/zinc/08/34/25/346083425.db2.gz PPDPXRZDWIZQRM-UHFFFAOYSA-N 0 0 196.235 0.601 20 30 ACEDRN N#CCNC(=O)Cc1ccoc1 307514656 346085130 /nfs/dbraw/zinc/08/51/30/346085130.db2.gz RJEMFNOIIQIXDA-UHFFFAOYSA-N 0 0 164.164 0.462 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(O)CCC1 307515373 346085495 /nfs/dbraw/zinc/08/54/95/346085495.db2.gz MNPRNINRWIIPQQ-SSDOTTSWSA-N 0 0 167.208 0.039 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(O)CCC1 307515375 346085864 /nfs/dbraw/zinc/08/58/64/346085864.db2.gz MNPRNINRWIIPQQ-ZETCQYMHSA-N 0 0 167.208 0.039 20 30 ACEDRN CC[C@@]1(NC(=O)CC#N)CCOC1 307517127 346086652 /nfs/dbraw/zinc/08/66/52/346086652.db2.gz WTMKSOBJRPIDBS-SECBINFHSA-N 0 0 182.223 0.585 20 30 ACEDRN CC[C@]1(NC(=O)CC#N)CCOC1 307517128 346086818 /nfs/dbraw/zinc/08/68/18/346086818.db2.gz WTMKSOBJRPIDBS-VIFPVBQESA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCCOCC1 307516904 346086863 /nfs/dbraw/zinc/08/68/63/346086863.db2.gz HZSKGFWDRZKXSN-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN C#CCNC(=O)Nc1cnn(C)c1 307517891 346087167 /nfs/dbraw/zinc/08/71/67/346087167.db2.gz JWXFOILDJKRQRS-UHFFFAOYSA-N 0 0 178.195 0.175 20 30 ACEDRN C#CCNC(=O)[C@@H](C)SC 307568586 346118533 /nfs/dbraw/zinc/11/85/33/346118533.db2.gz WEGIASLCYNSVDE-ZCFIWIBFSA-N 0 0 157.238 0.487 20 30 ACEDRN CO[C@@H](C)CN1CC[C@@](F)(C#N)C1 307519608 346088220 /nfs/dbraw/zinc/08/82/20/346088220.db2.gz NTGZLGNBXKCIHY-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN CO[C@H](C)CN1CC[C@@](F)(C#N)C1 307519610 346088292 /nfs/dbraw/zinc/08/82/92/346088292.db2.gz NTGZLGNBXKCIHY-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN C#C[C@H](C)Nc1ccc(C#N)nn1 307519668 346088345 /nfs/dbraw/zinc/08/83/45/346088345.db2.gz NUSQCBSPWUOYFD-ZETCQYMHSA-N 0 0 172.191 0.782 20 30 ACEDRN CO[C@H](C)CN1CC[C@](F)(C#N)C1 307519607 346088419 /nfs/dbraw/zinc/08/84/19/346088419.db2.gz NTGZLGNBXKCIHY-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN C#C[C@@H](C)Nc1ccc(C#N)nn1 307519614 346088430 /nfs/dbraw/zinc/08/84/30/346088430.db2.gz NUSQCBSPWUOYFD-SSDOTTSWSA-N 0 0 172.191 0.782 20 30 ACEDRN CO[C@@H](C)CN1CC[C@](F)(C#N)C1 307519609 346088464 /nfs/dbraw/zinc/08/84/64/346088464.db2.gz NTGZLGNBXKCIHY-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN COC[C@@]1(C2CC2)O[C@@H]1C#N 307577978 346124656 /nfs/dbraw/zinc/12/46/56/346124656.db2.gz QLCZAKJRZGCTLS-SFYZADRCSA-N 0 0 153.181 0.704 20 30 ACEDRN COC[C@]1(C2CC2)O[C@@H]1C#N 307577974 346124657 /nfs/dbraw/zinc/12/46/57/346124657.db2.gz QLCZAKJRZGCTLS-HTQZYQBOSA-N 0 0 153.181 0.704 20 30 ACEDRN O=C(NO)c1cccnc1F 307521472 346089801 /nfs/dbraw/zinc/08/98/01/346089801.db2.gz VJROPFPOEMHGIQ-UHFFFAOYSA-N 0 0 156.116 0.340 20 30 ACEDRN N#Cc1cc(F)ncc1N 307521710 346089845 /nfs/dbraw/zinc/08/98/45/346089845.db2.gz ZOMSHZLLEHEEHH-UHFFFAOYSA-N 0 0 137.117 0.675 20 30 ACEDRN C#CCNC(=S)NCC(C)C 307581786 346127248 /nfs/dbraw/zinc/12/72/48/346127248.db2.gz SGAQTJXCKMKDBZ-UHFFFAOYSA-N 0 0 170.281 0.740 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(O)C(C)C 307523808 346090811 /nfs/dbraw/zinc/09/08/11/346090811.db2.gz ZSNSFIRSNZKPAW-SNVBAGLBSA-N 0 0 183.251 0.533 20 30 ACEDRN Cc1ccc(C(=O)NO)c(=O)[nH]1 307524580 346091374 /nfs/dbraw/zinc/09/13/74/346091374.db2.gz QQOYKMCQFZBKCV-UHFFFAOYSA-N 0 0 168.152 0.215 20 30 ACEDRN Cc1nnnn1CC1(C#N)CC1 307525353 346091639 /nfs/dbraw/zinc/09/16/39/346091639.db2.gz CAHSYDDZTWRMFQ-UHFFFAOYSA-N 0 0 163.184 0.285 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCC#CC 307525645 346092182 /nfs/dbraw/zinc/09/21/82/346092182.db2.gz RFCFJIWEIBXRLK-MRVPVSSYSA-N 0 0 164.208 0.331 20 30 ACEDRN C#C[C@H](C)NC(=O)NCC#CC 307525654 346092284 /nfs/dbraw/zinc/09/22/84/346092284.db2.gz RFCFJIWEIBXRLK-QMMMGPOBSA-N 0 0 164.208 0.331 20 30 ACEDRN CN(C)C(=O)NCC1(C#N)CC1 307527574 346092787 /nfs/dbraw/zinc/09/27/87/346092787.db2.gz GAEZLCPNUMHKQC-UHFFFAOYSA-N 0 0 167.212 0.561 20 30 ACEDRN N#C[C@@]1(CCF)CCS(=O)(=O)C1 307615435 346148606 /nfs/dbraw/zinc/14/86/06/346148606.db2.gz MLUONHQLGMILDZ-SSDOTTSWSA-N 0 0 191.227 0.674 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1C 307528390 346093676 /nfs/dbraw/zinc/09/36/76/346093676.db2.gz GQYFBGNMTBSVFY-DSYKOEDSSA-N 0 0 180.207 0.097 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1C 307528392 346093757 /nfs/dbraw/zinc/09/37/57/346093757.db2.gz GQYFBGNMTBSVFY-RRKCRQDMSA-N 0 0 180.207 0.097 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1C 307528391 346093783 /nfs/dbraw/zinc/09/37/83/346093783.db2.gz GQYFBGNMTBSVFY-LYFYHCNISA-N 0 0 180.207 0.097 20 30 ACEDRN C#CC(=O)N[C@H]1CCC[C@H]1C 307530174 346094250 /nfs/dbraw/zinc/09/42/50/346094250.db2.gz MBRUWGXMXVKYTF-SFYZADRCSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC[C@H]1C 307530165 346094333 /nfs/dbraw/zinc/09/43/33/346094333.db2.gz MBRUWGXMXVKYTF-HTQZYQBOSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC[C@@H]1C 307530169 346094461 /nfs/dbraw/zinc/09/44/61/346094461.db2.gz MBRUWGXMXVKYTF-JGVFFNPUSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@H]1CCC[C@@H]1C 307530178 346094488 /nfs/dbraw/zinc/09/44/88/346094488.db2.gz MBRUWGXMXVKYTF-YUMQZZPRSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CCNC(=O)C1(CC)CC1 307535394 346097500 /nfs/dbraw/zinc/09/75/00/346097500.db2.gz RIDWMBOJFHCDKJ-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C[C@@H]1CN(CC#N)CC[S@@](=O)C1 307537735 346099008 /nfs/dbraw/zinc/09/90/08/346099008.db2.gz JKRAHQNEVOVLHV-PRHODGIISA-N 0 0 186.280 0.210 20 30 ACEDRN C[C@H]1CN(CC#N)CC[S@](=O)C1 307537738 346099023 /nfs/dbraw/zinc/09/90/23/346099023.db2.gz JKRAHQNEVOVLHV-UFBFGSQYSA-N 0 0 186.280 0.210 20 30 ACEDRN C[C@H]1CN(CC#N)CC[S@@](=O)C1 307537736 346099188 /nfs/dbraw/zinc/09/91/88/346099188.db2.gz JKRAHQNEVOVLHV-QPUJVOFHSA-N 0 0 186.280 0.210 20 30 ACEDRN C[C@@H]1CN(CC#N)CC[S@](=O)C1 307537490 346099294 /nfs/dbraw/zinc/09/92/94/346099294.db2.gz JKRAHQNEVOVLHV-PELKAZGASA-N 0 0 186.280 0.210 20 30 ACEDRN C=CCCOCC(=O)NO 307538720 346099892 /nfs/dbraw/zinc/09/98/92/346099892.db2.gz SIPVMTPEIXHWNT-UHFFFAOYSA-N 0 0 145.158 0.085 20 30 ACEDRN C#CCNC(=O)C1=CC(=O)CS1 307540020 346100159 /nfs/dbraw/zinc/10/01/59/346100159.db2.gz QUNCTEWOOHCCIM-UHFFFAOYSA-N 0 0 181.216 0.817 20 30 ACEDRN Cc1nnc(N(C)CCC#N)o1 307540534 346100784 /nfs/dbraw/zinc/10/07/84/346100784.db2.gz WGNOMGUCHJSKLL-UHFFFAOYSA-N 0 0 166.184 0.728 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1=CCCOC1 307540904 346100874 /nfs/dbraw/zinc/10/08/74/346100874.db2.gz WTFHUTZDDLAYHW-QMMMGPOBSA-N 0 0 194.234 0.609 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1=CCCOC1 307540903 346100950 /nfs/dbraw/zinc/10/09/50/346100950.db2.gz WTFHUTZDDLAYHW-MRVPVSSYSA-N 0 0 194.234 0.609 20 30 ACEDRN CCC1(NC(=O)CC#N)CC1 307541329 346101476 /nfs/dbraw/zinc/10/14/76/346101476.db2.gz AWSVKYHDDWRRAB-UHFFFAOYSA-N 0 0 152.197 0.959 20 30 ACEDRN C#CCCCn1ccncc1=O 307542441 346102354 /nfs/dbraw/zinc/10/23/54/346102354.db2.gz PXDYRJKMRYQJNA-UHFFFAOYSA-N 0 0 162.192 0.657 20 30 ACEDRN Cc1nc[nH]c1CNC(=O)[C@H](C)C#N 307542573 346102378 /nfs/dbraw/zinc/10/23/78/346102378.db2.gz ZOHLQXDXWVMYCU-ZCFIWIBFSA-N 0 0 192.222 0.494 20 30 ACEDRN N#C[C@]1(NC(=O)C2CC2)CCSC1 307543950 346103077 /nfs/dbraw/zinc/10/30/77/346103077.db2.gz VLKGVOZVALWZDJ-SECBINFHSA-N 0 0 196.275 0.912 20 30 ACEDRN N#C[C@@]1(NC(=O)C2CC2)CCSC1 307543951 346103131 /nfs/dbraw/zinc/10/31/31/346103131.db2.gz VLKGVOZVALWZDJ-VIFPVBQESA-N 0 0 196.275 0.912 20 30 ACEDRN C[C@H](C#N)CNc1ncc(O)cn1 307544260 346103407 /nfs/dbraw/zinc/10/34/07/346103407.db2.gz VWGNNNCJPNEIHJ-ZCFIWIBFSA-N 0 0 178.195 0.754 20 30 ACEDRN C[C@@H](C#N)CNc1ncc(O)cn1 307544259 346103451 /nfs/dbraw/zinc/10/34/51/346103451.db2.gz VWGNNNCJPNEIHJ-LURJTMIESA-N 0 0 178.195 0.754 20 30 ACEDRN CCNC(=O)CCCC#N 307545713 346103968 /nfs/dbraw/zinc/10/39/68/346103968.db2.gz YHBVIOXBSOZYIY-UHFFFAOYSA-N 0 0 140.186 0.816 20 30 ACEDRN C#CCNC(=O)C1=C(C)OCCC1 307545202 346104106 /nfs/dbraw/zinc/10/41/06/346104106.db2.gz XHCISQMRZKTAJP-UHFFFAOYSA-N 0 0 179.219 0.820 20 30 ACEDRN N#Cc1ccc(C(=O)N2CCC2)[nH]1 307546783 346104365 /nfs/dbraw/zinc/10/43/65/346104365.db2.gz AEFQKEGJFJGWNR-UHFFFAOYSA-N 0 0 175.191 0.732 20 30 ACEDRN N#Cc1ccc(-n2ccnc2)nn1 307546346 346104705 /nfs/dbraw/zinc/10/47/05/346104705.db2.gz ZHQDJTJOTVRVHV-UHFFFAOYSA-N 0 0 171.163 0.534 20 30 ACEDRN C=CCCN1C(=O)N[C@H](C)C1=O 307547033 346104997 /nfs/dbraw/zinc/10/49/97/346104997.db2.gz KYCLAIWXPMWYMY-ZCFIWIBFSA-N 0 0 168.196 0.503 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(C)(C)O 307547043 346105065 /nfs/dbraw/zinc/10/50/65/346105065.db2.gz KZBKMUDOSYBKKL-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(C)(C)O 307547044 346105082 /nfs/dbraw/zinc/10/50/82/346105082.db2.gz KZBKMUDOSYBKKL-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN C=CCCN1C(=O)N[C@@H](C)C1=O 307547032 346105091 /nfs/dbraw/zinc/10/50/91/346105091.db2.gz KYCLAIWXPMWYMY-LURJTMIESA-N 0 0 168.196 0.503 20 30 ACEDRN N#CC1(NC(=O)c2cnco2)CC1 307548965 346106200 /nfs/dbraw/zinc/10/62/00/346106200.db2.gz MYSJZOIGYOTXGX-UHFFFAOYSA-N 0 0 177.163 0.461 20 30 ACEDRN C[C@@H](CO)[C@@]1(C=O)CCOC1 307550662 346107238 /nfs/dbraw/zinc/10/72/38/346107238.db2.gz RMFWCMUFUIWBPY-JGVFFNPUSA-N 0 0 158.197 0.220 20 30 ACEDRN C[C@@H](CO)[C@]1(C=O)CCOC1 307550664 346107374 /nfs/dbraw/zinc/10/73/74/346107374.db2.gz RMFWCMUFUIWBPY-YUMQZZPRSA-N 0 0 158.197 0.220 20 30 ACEDRN C[C@H](CO)[C@]1(C=O)CCOC1 307550663 346107417 /nfs/dbraw/zinc/10/74/17/346107417.db2.gz RMFWCMUFUIWBPY-SFYZADRCSA-N 0 0 158.197 0.220 20 30 ACEDRN C[C@H](CO)[C@@]1(C=O)CCOC1 307550661 346107426 /nfs/dbraw/zinc/10/74/26/346107426.db2.gz RMFWCMUFUIWBPY-HTQZYQBOSA-N 0 0 158.197 0.220 20 30 ACEDRN C[C@@H](C#N)NC(=O)C(C)(F)F 307552808 346108577 /nfs/dbraw/zinc/10/85/77/346108577.db2.gz QOHSRDJTKZFKBN-BYPYZUCNSA-N 0 0 162.139 0.670 20 30 ACEDRN COc1cc(NC(=O)CC#N)ccn1 307553900 346109128 /nfs/dbraw/zinc/10/91/28/346109128.db2.gz LSKLMKHIYDYSNN-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN CON=C(N)C(F)(F)F 307554564 346109582 /nfs/dbraw/zinc/10/95/82/346109582.db2.gz SLOKLZWJJBZSBM-UHFFFAOYSA-N 0 0 142.080 0.467 20 30 ACEDRN N#Cc1ccc(CNC(N)=O)nc1 307558093 346111633 /nfs/dbraw/zinc/11/16/33/346111633.db2.gz VUGLOHXMOUQEIV-UHFFFAOYSA-N 0 0 176.179 0.122 20 30 ACEDRN C#CCNC(=O)NC1(C)CC1 307559223 346112260 /nfs/dbraw/zinc/11/22/60/346112260.db2.gz WUNXDBIZEGDRKJ-UHFFFAOYSA-N 0 0 152.197 0.471 20 30 ACEDRN N#CC1(NC(=O)c2ccn[nH]2)CC1 307559778 346112792 /nfs/dbraw/zinc/11/27/92/346112792.db2.gz XAKDLGNVNICSCN-UHFFFAOYSA-N 0 0 176.179 0.196 20 30 ACEDRN O=C(NO)c1n[nH]c2c1CCC2 307561370 346113222 /nfs/dbraw/zinc/11/32/22/346113222.db2.gz YSZAONOQXVRRCE-UHFFFAOYSA-N 0 0 167.168 0.017 20 30 ACEDRN CC1(C(=O)NCC#N)CCOCC1 307561790 346114067 /nfs/dbraw/zinc/11/40/67/346114067.db2.gz YZVCTJVYCLJGNG-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN O=C[C@]1(CCF)CCS(=O)(=O)C1 307566806 346116829 /nfs/dbraw/zinc/11/68/29/346116829.db2.gz OYNZHJHPHWLXSE-ZETCQYMHSA-N 0 0 194.227 0.350 20 30 ACEDRN O=C[C@@]1(CCF)CCS(=O)(=O)C1 307566805 346117026 /nfs/dbraw/zinc/11/70/26/346117026.db2.gz OYNZHJHPHWLXSE-SSDOTTSWSA-N 0 0 194.227 0.350 20 30 ACEDRN O=C(NO)c1cccc(F)n1 307566803 346117070 /nfs/dbraw/zinc/11/70/70/346117070.db2.gz DDZUPRSBWBUKPR-UHFFFAOYSA-N 0 0 156.116 0.340 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](C)O 307567237 346117290 /nfs/dbraw/zinc/11/72/90/346117290.db2.gz TXGJJVWMGFNEMQ-RITPCOANSA-N 0 0 143.186 0.058 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](C)O 307567238 346117419 /nfs/dbraw/zinc/11/74/19/346117419.db2.gz TXGJJVWMGFNEMQ-WDSKDSINSA-N 0 0 143.186 0.058 20 30 ACEDRN CNC(=S)NN=C1CC(C)C1 307568452 346117900 /nfs/dbraw/zinc/11/79/00/346117900.db2.gz TVAZLIGQNWRJSG-UHFFFAOYSA-N 0 0 171.269 0.866 20 30 ACEDRN C#CCNC(=O)[C@H](C)SC 307568585 346118765 /nfs/dbraw/zinc/11/87/65/346118765.db2.gz WEGIASLCYNSVDE-LURJTMIESA-N 0 0 157.238 0.487 20 30 ACEDRN O=C[C@]1(C2CC2)CCS(=O)(=O)C1 307572980 346121603 /nfs/dbraw/zinc/12/16/03/346121603.db2.gz ZMPASKWFKLVGKJ-MRVPVSSYSA-N 0 0 188.248 0.400 20 30 ACEDRN O=C[C@@]1(C2CC2)CCS(=O)(=O)C1 307572981 346121691 /nfs/dbraw/zinc/12/16/91/346121691.db2.gz ZMPASKWFKLVGKJ-QMMMGPOBSA-N 0 0 188.248 0.400 20 30 ACEDRN O=C(NO)c1c[nH]nc1C1CC1 307574117 346122172 /nfs/dbraw/zinc/12/21/72/346122172.db2.gz GVMFONNXPGFSPN-UHFFFAOYSA-N 0 0 167.168 0.406 20 30 ACEDRN C=C(Cl)Cn1cnc(N)n1 307574877 346123188 /nfs/dbraw/zinc/12/31/88/346123188.db2.gz INOFKGSKHDDWSQ-UHFFFAOYSA-N 0 0 158.592 0.613 20 30 ACEDRN N#CCCNc1ncccn1 307575371 346123338 /nfs/dbraw/zinc/12/33/38/346123338.db2.gz IOGBHTIEDYXFBH-UHFFFAOYSA-N 0 0 148.169 0.802 20 30 ACEDRN C#CC(=O)N[C@H]1CSC[C@H]1C 307576969 346124199 /nfs/dbraw/zinc/12/41/99/346124199.db2.gz KWYGXIQDFQHAHM-RQJHMYQMSA-N 0 0 169.249 0.487 20 30 ACEDRN C#CC(=O)N[C@H]1CSC[C@@H]1C 307576966 346124203 /nfs/dbraw/zinc/12/42/03/346124203.db2.gz KWYGXIQDFQHAHM-BQBZGAKWSA-N 0 0 169.249 0.487 20 30 ACEDRN C#CC(=O)N[C@@H]1CSC[C@H]1C 307576968 346124261 /nfs/dbraw/zinc/12/42/61/346124261.db2.gz KWYGXIQDFQHAHM-RNFRBKRXSA-N 0 0 169.249 0.487 20 30 ACEDRN C#CC(=O)NCCC1CCC1 307576739 346124281 /nfs/dbraw/zinc/12/42/81/346124281.db2.gz KOMNVQYTSOQUBN-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C#CC(=O)N[C@@H]1CSC[C@@H]1C 307576967 346124338 /nfs/dbraw/zinc/12/43/38/346124338.db2.gz KWYGXIQDFQHAHM-NKWVEPMBSA-N 0 0 169.249 0.487 20 30 ACEDRN COC[C@]1(C2CC2)O[C@H]1C#N 307577976 346124578 /nfs/dbraw/zinc/12/45/78/346124578.db2.gz QLCZAKJRZGCTLS-JGVFFNPUSA-N 0 0 153.181 0.704 20 30 ACEDRN CC[C@]1(NCC#N)CCOC1 307577407 346124587 /nfs/dbraw/zinc/12/45/87/346124587.db2.gz LZZVHGDCXYOPCY-QMMMGPOBSA-N 0 0 154.213 0.669 20 30 ACEDRN COC[C@@]1(C2CC2)O[C@H]1C#N 307577980 346124689 /nfs/dbraw/zinc/12/46/89/346124689.db2.gz QLCZAKJRZGCTLS-YUMQZZPRSA-N 0 0 153.181 0.704 20 30 ACEDRN CC[C@@]1(NCC#N)CCOC1 307577406 346124696 /nfs/dbraw/zinc/12/46/96/346124696.db2.gz LZZVHGDCXYOPCY-MRVPVSSYSA-N 0 0 154.213 0.669 20 30 ACEDRN O=C(NO)c1cncc(Cl)n1 307577671 346124698 /nfs/dbraw/zinc/12/46/98/346124698.db2.gz MHCLSWYMELAKEI-UHFFFAOYSA-N 0 0 173.559 0.249 20 30 ACEDRN C[C@H]1C(=O)CC[C@@H]1CC(=O)NO 307579385 346125797 /nfs/dbraw/zinc/12/57/97/346125797.db2.gz POLRQANPCJKRNS-PHDIDXHHSA-N 0 0 171.196 0.497 20 30 ACEDRN C[C@H]1C(=O)CC[C@H]1CC(=O)NO 307579386 346125815 /nfs/dbraw/zinc/12/58/15/346125815.db2.gz POLRQANPCJKRNS-RITPCOANSA-N 0 0 171.196 0.497 20 30 ACEDRN C#CC(=O)c1cccc(N)n1 307578861 346125854 /nfs/dbraw/zinc/12/58/54/346125854.db2.gz STJGTKHGSBKBLT-UHFFFAOYSA-N 0 0 146.149 0.480 20 30 ACEDRN C[C@@H]1C(=O)CC[C@@H]1CC(=O)NO 307579384 346125857 /nfs/dbraw/zinc/12/58/57/346125857.db2.gz POLRQANPCJKRNS-NTSWFWBYSA-N 0 0 171.196 0.497 20 30 ACEDRN C[C@@H]1C(=O)CC[C@H]1CC(=O)NO 307579387 346125925 /nfs/dbraw/zinc/12/59/25/346125925.db2.gz POLRQANPCJKRNS-WDSKDSINSA-N 0 0 171.196 0.497 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H]1CCC=CO1 307581112 346126793 /nfs/dbraw/zinc/12/67/93/346126793.db2.gz RADKPLGTNCTITD-RKDXNWHRSA-N 0 0 179.219 0.817 20 30 ACEDRN CCC(=O)NCC1(C#N)CC1 307582653 346127814 /nfs/dbraw/zinc/12/78/14/346127814.db2.gz VYEDOMLBXUYUJG-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN Cc1nnc(NC[C@H](C)C#N)o1 307583082 346127948 /nfs/dbraw/zinc/12/79/48/346127948.db2.gz XNZSOIPXNXIASZ-RXMQYKEDSA-N 0 0 166.184 0.950 20 30 ACEDRN Cc1nnc(NC[C@@H](C)C#N)o1 307583083 346127955 /nfs/dbraw/zinc/12/79/55/346127955.db2.gz XNZSOIPXNXIASZ-YFKPBYRVSA-N 0 0 166.184 0.950 20 30 ACEDRN CC#CCN[C@]1(C)CCOC1=O 307583765 346128157 /nfs/dbraw/zinc/12/81/57/346128157.db2.gz ZTPAFENOBRWQJM-SECBINFHSA-N 0 0 167.208 0.305 20 30 ACEDRN C#CCNC(=O)c1cnco1 307583646 346128345 /nfs/dbraw/zinc/12/83/45/346128345.db2.gz ZJEMXNWOOBQPGB-UHFFFAOYSA-N 0 0 150.137 0.038 20 30 ACEDRN CC#CCN[C@@]1(C)CCOC1=O 307583766 346128663 /nfs/dbraw/zinc/12/86/63/346128663.db2.gz ZTPAFENOBRWQJM-VIFPVBQESA-N 0 0 167.208 0.305 20 30 ACEDRN COCCON=C1COC1 307588507 346131341 /nfs/dbraw/zinc/13/13/41/346131341.db2.gz XHOQWXXTOGBFNB-UHFFFAOYSA-N 0 0 145.158 0.036 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC(C)(O)C1 307595553 346136299 /nfs/dbraw/zinc/13/62/99/346136299.db2.gz KLCDSWAYMPNGQT-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC(C)(O)C1 307595552 346136346 /nfs/dbraw/zinc/13/63/46/346136346.db2.gz KLCDSWAYMPNGQT-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN Cc1c(C(=O)NO)cnn1C(C)C 307596849 346137152 /nfs/dbraw/zinc/13/71/52/346137152.db2.gz MVXHBVBDDBHSII-UHFFFAOYSA-N 0 0 183.211 0.891 20 30 ACEDRN O=CC1([C@H]2COC[C@@H]2O)CCCC1 307598165 346137890 /nfs/dbraw/zinc/13/78/90/346137890.db2.gz OZTYSXROKSFKMC-IUCAKERBSA-N 0 0 184.235 0.753 20 30 ACEDRN O=CC1([C@@H]2COC[C@@H]2O)CCCC1 307598163 346137976 /nfs/dbraw/zinc/13/79/76/346137976.db2.gz OZTYSXROKSFKMC-BDAKNGLRSA-N 0 0 184.235 0.753 20 30 ACEDRN O=CC1([C@H]2COC[C@H]2O)CCCC1 307598164 346138111 /nfs/dbraw/zinc/13/81/11/346138111.db2.gz OZTYSXROKSFKMC-DTWKUNHWSA-N 0 0 184.235 0.753 20 30 ACEDRN O=CC1([C@@H]2COC[C@H]2O)CCCC1 307598166 346138152 /nfs/dbraw/zinc/13/81/52/346138152.db2.gz OZTYSXROKSFKMC-RKDXNWHRSA-N 0 0 184.235 0.753 20 30 ACEDRN CCNc1nc(C(=O)NO)cs1 307600666 346139350 /nfs/dbraw/zinc/13/93/50/346139350.db2.gz RFOXGNXHVJBDMK-UHFFFAOYSA-N 0 0 187.224 0.694 20 30 ACEDRN CC(C)(C#N)NC(=O)C[C@H]1CCOC1 307601014 346139620 /nfs/dbraw/zinc/13/96/20/346139620.db2.gz UEBMOSUEGKKNQK-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)NC(=O)C[C@@H]1CCOC1 307601015 346139623 /nfs/dbraw/zinc/13/96/23/346139623.db2.gz UEBMOSUEGKKNQK-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@H](C)CNc1ccnc(C#N)n1 307602301 346140630 /nfs/dbraw/zinc/14/06/30/346140630.db2.gz WJETVKPLQQDKMU-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CO[C@@H](C)CNc1ccnc(C#N)n1 307602302 346140830 /nfs/dbraw/zinc/14/08/30/346140830.db2.gz WJETVKPLQQDKMU-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN C[C@H](CO)N(C)c1ccnc(C#N)n1 307606835 346142861 /nfs/dbraw/zinc/14/28/61/346142861.db2.gz BTINUZAAYFVVMI-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](CO)Nc1ccc(C#N)nn1 307606305 346143071 /nfs/dbraw/zinc/14/30/71/346143071.db2.gz AUWZVVVITMSWFT-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN N#CC1(NC(=O)c2cnc[nH]2)CC1 307608369 346143819 /nfs/dbraw/zinc/14/38/19/346143819.db2.gz DOLJSEFRBCCJOJ-UHFFFAOYSA-N 0 0 176.179 0.196 20 30 ACEDRN N#CCC(=O)Nc1ccc[nH]c1=O 307608391 346144018 /nfs/dbraw/zinc/14/40/18/346144018.db2.gz DRVVFBZMDFSDMC-UHFFFAOYSA-N 0 0 177.163 0.639 20 30 ACEDRN C#CCNC(=O)Nc1ccncn1 307608634 346144574 /nfs/dbraw/zinc/14/45/74/346144574.db2.gz CYBZUANUWRKSOQ-UHFFFAOYSA-N 0 0 176.179 0.231 20 30 ACEDRN C#CCNC(=O)C1CCC(O)CC1 307612240 346146593 /nfs/dbraw/zinc/14/65/93/346146593.db2.gz HRNOFUIBBLUPAG-UHFFFAOYSA-N 0 0 181.235 0.287 20 30 ACEDRN N#CCCCC(=O)NC1CC1 307613418 346147022 /nfs/dbraw/zinc/14/70/22/346147022.db2.gz LUBWCHZHUYMKBX-UHFFFAOYSA-N 0 0 152.197 0.959 20 30 ACEDRN CN(CC#N)Cc1cnns1 307614527 346148040 /nfs/dbraw/zinc/14/80/40/346148040.db2.gz NHJXFPZRKYISEI-UHFFFAOYSA-N 0 0 168.225 0.493 20 30 ACEDRN N#CCCN1CC([C@H]2CCOC2)C1 307614711 346148596 /nfs/dbraw/zinc/14/85/96/346148596.db2.gz LKVOPKYSRHIUIU-VIFPVBQESA-N 0 0 180.251 0.868 20 30 ACEDRN N#CCCN1CC([C@@H]2CCOC2)C1 307614710 346148713 /nfs/dbraw/zinc/14/87/13/346148713.db2.gz LKVOPKYSRHIUIU-SECBINFHSA-N 0 0 180.251 0.868 20 30 ACEDRN N#C[C@]1(CCF)CCS(=O)(=O)C1 307615436 346148738 /nfs/dbraw/zinc/14/87/38/346148738.db2.gz MLUONHQLGMILDZ-ZETCQYMHSA-N 0 0 191.227 0.674 20 30 ACEDRN CC#CCON=C(N)C(C)C 307616032 346149183 /nfs/dbraw/zinc/14/91/83/346149183.db2.gz PGOQZANKPUXBGW-UHFFFAOYSA-N 0 0 154.213 0.955 20 30 ACEDRN CC#CCNC(=O)N1CC=CCC1 307616572 346149846 /nfs/dbraw/zinc/14/98/46/346149846.db2.gz QLINTVFKGOMMFR-UHFFFAOYSA-N 0 0 178.235 0.981 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnco1 307619520 346151668 /nfs/dbraw/zinc/15/16/68/346151668.db2.gz YBCPYEBTTWDXAM-UHFFFAOYSA-N 0 0 178.191 0.816 20 30 ACEDRN Cc1nnc(CS)o1 307620010 346151760 /nfs/dbraw/zinc/15/17/60/346151760.db2.gz FEIHBKNANPZRMN-UHFFFAOYSA-N 0 0 130.172 0.808 20 30 ACEDRN Cc1ocnc1C(=O)NCC#N 307619438 346151863 /nfs/dbraw/zinc/15/18/63/346151863.db2.gz XSSJIJVRMYVRMR-UHFFFAOYSA-N 0 0 165.152 0.236 20 30 ACEDRN C#CC(=O)NCc1ccoc1 307620864 346152225 /nfs/dbraw/zinc/15/22/25/346152225.db2.gz OKNPFXAAUPVHTF-UHFFFAOYSA-N 0 0 149.149 0.529 20 30 ACEDRN C[C@H](O)CCn1cc(C#N)ccc1=O 307620795 346152355 /nfs/dbraw/zinc/15/23/55/346152355.db2.gz FTFSTWHBPZRDJY-QMMMGPOBSA-N 0 0 192.218 0.491 20 30 ACEDRN C[C@@H](O)CCn1cc(C#N)ccc1=O 307620793 346152475 /nfs/dbraw/zinc/15/24/75/346152475.db2.gz FTFSTWHBPZRDJY-MRVPVSSYSA-N 0 0 192.218 0.491 20 30 ACEDRN Cc1nonc1C(=O)N[C@@H](C)C#N 307620787 346152525 /nfs/dbraw/zinc/15/25/25/346152525.db2.gz OHIUWEGKZKKZJC-BYPYZUCNSA-N 0 0 180.167 0.020 20 30 ACEDRN CC#CCNC(=O)CC1CC1 307624268 346154008 /nfs/dbraw/zinc/15/40/08/346154008.db2.gz ILWBTPIXLNFGSV-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)C#N 307625941 346155197 /nfs/dbraw/zinc/15/51/97/346155197.db2.gz PUZUNPNYWUBWCN-ZETCQYMHSA-N 0 0 152.197 0.981 20 30 ACEDRN N#CC1(CNC(=O)N2CCC2)CC1 307625747 346155319 /nfs/dbraw/zinc/15/53/19/346155319.db2.gz SSERODSJXCNURB-UHFFFAOYSA-N 0 0 179.223 0.705 20 30 ACEDRN C[C@H](C[S@](C)=O)N(C)CC#N 307627519 346155769 /nfs/dbraw/zinc/15/57/69/346155769.db2.gz JKDZUZAXDDMDEZ-HQJQHLMTSA-N 0 0 174.269 0.209 20 30 ACEDRN C[C@H](C[S@@](C)=O)N(C)CC#N 307627520 346155730 /nfs/dbraw/zinc/15/57/30/346155730.db2.gz JKDZUZAXDDMDEZ-RDDDGLTNSA-N 0 0 174.269 0.209 20 30 ACEDRN C[C@@H](C[S@](C)=O)N(C)CC#N 307627518 346155824 /nfs/dbraw/zinc/15/58/24/346155824.db2.gz JKDZUZAXDDMDEZ-CPCISQLKSA-N 0 0 174.269 0.209 20 30 ACEDRN C[C@@H](C[S@@](C)=O)N(C)CC#N 307627521 346155987 /nfs/dbraw/zinc/15/59/87/346155987.db2.gz JKDZUZAXDDMDEZ-WRWORJQWSA-N 0 0 174.269 0.209 20 30 ACEDRN C#CCNC(=S)Nc1ccn(C)n1 307630549 346158354 /nfs/dbraw/zinc/15/83/54/346158354.db2.gz YLVCVKVFRVCQNR-UHFFFAOYSA-N 0 0 194.263 0.340 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(C)C 307633070 346159469 /nfs/dbraw/zinc/15/94/69/346159469.db2.gz NDWRWFGOAXPABU-SSDOTTSWSA-N 0 0 157.213 0.306 20 30 ACEDRN C#CC(=O)N1CC[C@@H](O)C(C)(C)C1 307634161 346159977 /nfs/dbraw/zinc/15/99/77/346159977.db2.gz PBHZZPYWIIPSDE-MRVPVSSYSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC(=O)N1CC[C@H](O)C(C)(C)C1 307634164 346160118 /nfs/dbraw/zinc/16/01/18/346160118.db2.gz PBHZZPYWIIPSDE-QMMMGPOBSA-N 0 0 181.235 0.239 20 30 ACEDRN N#Cc1cnccc1NCC#CCO 307634907 346160410 /nfs/dbraw/zinc/16/04/10/346160410.db2.gz UMIYFQNGPADIHR-UHFFFAOYSA-N 0 0 187.202 0.361 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCSC1 307636565 346160912 /nfs/dbraw/zinc/16/09/12/346160912.db2.gz XFYHBWBDXLWJMX-SSDOTTSWSA-N 0 0 169.249 0.631 20 30 ACEDRN CC#CC(=O)N[C@H]1CCSC1 307636571 346161028 /nfs/dbraw/zinc/16/10/28/346161028.db2.gz XFYHBWBDXLWJMX-ZETCQYMHSA-N 0 0 169.249 0.631 20 30 ACEDRN C#CCNC(=O)[C@@]1(C)CCOC1 307636483 346161122 /nfs/dbraw/zinc/16/11/22/346161122.db2.gz XBUCLJNWAYGAHK-VIFPVBQESA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCNC(=O)[C@]1(C)CCOC1 307636482 346161265 /nfs/dbraw/zinc/16/12/65/346161265.db2.gz XBUCLJNWAYGAHK-SECBINFHSA-N 0 0 167.208 0.162 20 30 ACEDRN O=C(NO)c1cc(Cl)c[nH]1 307637952 346161739 /nfs/dbraw/zinc/16/17/39/346161739.db2.gz ZEMNGBBATBPYNN-UHFFFAOYSA-N 0 0 160.560 0.787 20 30 ACEDRN C#CC(=O)NCC(C)(C)OC 307643141 346164172 /nfs/dbraw/zinc/16/41/72/346164172.db2.gz LEHDZJCREPNEJI-UHFFFAOYSA-N 0 0 155.197 0.161 20 30 ACEDRN C[C@@H](C#N)CNc1nccnc1C#N 307642879 346164194 /nfs/dbraw/zinc/16/41/94/346164194.db2.gz KPFSSNIGYDESHO-ZETCQYMHSA-N 0 0 187.206 0.920 20 30 ACEDRN CNC(=O)[C@@H]1CCC[C@H]1NCC#N 307643682 346164680 /nfs/dbraw/zinc/16/46/80/346164680.db2.gz METZGANYCYFZCL-HTQZYQBOSA-N 0 0 181.239 0.014 20 30 ACEDRN CNC(=O)[C@@H]1CCC[C@@H]1NCC#N 307643684 346164696 /nfs/dbraw/zinc/16/46/96/346164696.db2.gz METZGANYCYFZCL-SFYZADRCSA-N 0 0 181.239 0.014 20 30 ACEDRN C=C(Cl)CN1CCCNC(=O)C1 307643670 346164725 /nfs/dbraw/zinc/16/47/25/346164725.db2.gz MEAGUUMPIINCHQ-UHFFFAOYSA-N 0 0 188.658 0.561 20 30 ACEDRN CNC(=O)[C@H]1CCC[C@@H]1NCC#N 307643685 346164845 /nfs/dbraw/zinc/16/48/45/346164845.db2.gz METZGANYCYFZCL-YUMQZZPRSA-N 0 0 181.239 0.014 20 30 ACEDRN CNC(=O)[C@H]1CCC[C@H]1NCC#N 307643683 346164896 /nfs/dbraw/zinc/16/48/96/346164896.db2.gz METZGANYCYFZCL-JGVFFNPUSA-N 0 0 181.239 0.014 20 30 ACEDRN CC[C@@H](SC)C(=O)NCC#N 307645266 346165153 /nfs/dbraw/zinc/16/51/53/346165153.db2.gz XVJVBDSQFVTFRO-ZCFIWIBFSA-N 0 0 172.253 0.768 20 30 ACEDRN CC[C@H](SC)C(=O)NCC#N 307645252 346165373 /nfs/dbraw/zinc/16/53/73/346165373.db2.gz XVJVBDSQFVTFRO-LURJTMIESA-N 0 0 172.253 0.768 20 30 ACEDRN CCOC1CN(CCC#N)C1 307652776 346167338 /nfs/dbraw/zinc/16/73/38/346167338.db2.gz KFNJUHHLQOOCPG-UHFFFAOYSA-N 0 0 154.213 0.621 20 30 ACEDRN O=C(NO)c1cccc2c[nH]nc12 307655406 346167715 /nfs/dbraw/zinc/16/77/15/346167715.db2.gz WXOZMMSSHAVUKU-UHFFFAOYSA-N 0 0 177.163 0.682 20 30 ACEDRN N#CC1(NC(=O)c2cnns2)CC1 307658931 346169219 /nfs/dbraw/zinc/16/92/19/346169219.db2.gz CIQNKXPBRJHKQT-UHFFFAOYSA-N 0 0 194.219 0.324 20 30 ACEDRN Cc1cc(N2CC(O)C2)c(C#N)cn1 307661518 346170283 /nfs/dbraw/zinc/17/02/83/346170283.db2.gz GPLPAUIWODGUGR-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN CC#CCNC(=O)c1n[nH]cc1C 307660667 346170285 /nfs/dbraw/zinc/17/02/85/346170285.db2.gz CMAADIOVQAXURX-UHFFFAOYSA-N 0 0 177.207 0.471 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@]1(C)CCOC1 307665394 346171695 /nfs/dbraw/zinc/17/16/95/346171695.db2.gz AONAUXDBKGYUEQ-WPRPVWTQSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@]1(C)CCOC1 307665149 346171681 /nfs/dbraw/zinc/17/16/81/346171681.db2.gz AONAUXDBKGYUEQ-PSASIEDQSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@]1(C)CCOC1 307665390 346171691 /nfs/dbraw/zinc/17/16/91/346171691.db2.gz AONAUXDBKGYUEQ-WCBMZHEXSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CC(=O)N[C@H]1CC1(C)C 307666824 346172864 /nfs/dbraw/zinc/17/28/64/346172864.db2.gz NMNIAGUIIORYMM-ZETCQYMHSA-N 0 0 151.209 0.924 20 30 ACEDRN CC#CCn1cnc(Cl)n1 307667583 346172921 /nfs/dbraw/zinc/17/29/21/346172921.db2.gz OUSOHGLZMPOODP-UHFFFAOYSA-N 0 0 155.588 0.955 20 30 ACEDRN C=CCC1(C(=O)[O-])C[NH2+]C1 307668702 346173951 /nfs/dbraw/zinc/17/39/51/346173951.db2.gz QTVQASUIIMBDOY-UHFFFAOYSA-N 0 0 141.170 0.237 20 30 ACEDRN N#CCNC(=O)[C@@H]1CCC=CO1 307670074 346174256 /nfs/dbraw/zinc/17/42/56/346174256.db2.gz UHCHMEPZAGGAON-ZETCQYMHSA-N 0 0 166.180 0.319 20 30 ACEDRN N#CCNC(=O)[C@H]1CCC=CO1 307670073 346174289 /nfs/dbraw/zinc/17/42/89/346174289.db2.gz UHCHMEPZAGGAON-SSDOTTSWSA-N 0 0 166.180 0.319 20 30 ACEDRN CC[C@H](OC)C(=O)NCC#N 307671687 346174745 /nfs/dbraw/zinc/17/47/45/346174745.db2.gz UOUUZNOEKDTITD-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN CC[C@@H](OC)C(=O)NCC#N 307671688 346174894 /nfs/dbraw/zinc/17/48/94/346174894.db2.gz UOUUZNOEKDTITD-ZCFIWIBFSA-N 0 0 156.185 0.051 20 30 ACEDRN CNC(=S)N1CC[C@](F)(C#N)C1 307671841 346175352 /nfs/dbraw/zinc/17/53/52/346175352.db2.gz XMXZNYYZVYKJCH-ZETCQYMHSA-N 0 0 187.243 0.428 20 30 ACEDRN N#CCNC(=O)C=C1CCC1 307672226 346175456 /nfs/dbraw/zinc/17/54/56/346175456.db2.gz YFEVDJGEHFDNOV-UHFFFAOYSA-N 0 0 150.181 0.736 20 30 ACEDRN CNC(=S)N1CC[C@@](F)(C#N)C1 307671840 346175581 /nfs/dbraw/zinc/17/55/81/346175581.db2.gz XMXZNYYZVYKJCH-SSDOTTSWSA-N 0 0 187.243 0.428 20 30 ACEDRN CC#CC(=O)N[C@@]1(C#N)CCSC1 307673322 346175946 /nfs/dbraw/zinc/17/59/46/346175946.db2.gz DBILFUQVSRGKCX-SECBINFHSA-N 0 0 194.259 0.525 20 30 ACEDRN CC#CC(=O)N[C@]1(C#N)CCSC1 307673325 346175975 /nfs/dbraw/zinc/17/59/75/346175975.db2.gz DBILFUQVSRGKCX-VIFPVBQESA-N 0 0 194.259 0.525 20 30 ACEDRN C#CCNC(=O)C1=C(C)OCCS1 307677973 346178273 /nfs/dbraw/zinc/17/82/73/346178273.db2.gz JNCPSNVVJHIWTK-UHFFFAOYSA-N 0 0 197.259 0.731 20 30 ACEDRN C[C@@H](O)C(=O)N[C@@H]1CC[C@H](C#N)C1 307680622 346179170 /nfs/dbraw/zinc/17/91/70/346179170.db2.gz OSMOCOTYVXHZDO-GJMOJQLCSA-N 0 0 182.223 0.176 20 30 ACEDRN CC(C)(C#N)CNC(=O)CC#N 307681092 346179809 /nfs/dbraw/zinc/17/98/09/346179809.db2.gz PLWNYPULORCHRB-UHFFFAOYSA-N 0 0 165.196 0.566 20 30 ACEDRN N#Cc1ccc(NCCCO)nn1 307682150 346180329 /nfs/dbraw/zinc/18/03/29/346180329.db2.gz QSUDBOPDUWSSHB-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN C/C=C/C=C/C(=O)NCC#N 307682086 346180272 /nfs/dbraw/zinc/18/02/72/346180272.db2.gz QSDJEESQSCQREC-MQQKCMAXSA-N 0 0 150.181 0.758 20 30 ACEDRN C#CC(=O)NC(C)(C)C1CC1 307682386 346180525 /nfs/dbraw/zinc/18/05/25/346180525.db2.gz RJMCZMPNSRSWJQ-UHFFFAOYSA-N 0 0 151.209 0.924 20 30 ACEDRN N#Cc1cc(NCCCO)ncn1 307681947 346180575 /nfs/dbraw/zinc/18/05/75/346180575.db2.gz QPQIEGPHUJFEGO-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN CC#CC(=O)NCc1cc(C)no1 307682345 346180586 /nfs/dbraw/zinc/18/05/86/346180586.db2.gz RDBAMFZYDHDYJT-UHFFFAOYSA-N 0 0 178.191 0.623 20 30 ACEDRN C=CCNC(=O)N1CC[C@@H]1C 307683177 346180752 /nfs/dbraw/zinc/18/07/52/346180752.db2.gz TVTGYLROQKZBIF-ZETCQYMHSA-N 0 0 154.213 0.976 20 30 ACEDRN N#Cc1nc(N)n(CCCF)c1C#N 307683220 346180871 /nfs/dbraw/zinc/18/08/71/346180871.db2.gz TZYXIGRBFAVSIH-UHFFFAOYSA-N 0 0 193.185 0.568 20 30 ACEDRN C=CCNC(=O)N1CC[C@H]1C 307683176 346181056 /nfs/dbraw/zinc/18/10/56/346181056.db2.gz TVTGYLROQKZBIF-SSDOTTSWSA-N 0 0 154.213 0.976 20 30 ACEDRN CC1(C#N)CN(C[C@H]2CCOC2)C1 307683554 346181512 /nfs/dbraw/zinc/18/15/12/346181512.db2.gz HIJRUTFEKZULLW-SECBINFHSA-N 0 0 180.251 0.868 20 30 ACEDRN CC1(C#N)CN(C[C@@H]2CCOC2)C1 307683555 346181561 /nfs/dbraw/zinc/18/15/61/346181561.db2.gz HIJRUTFEKZULLW-VIFPVBQESA-N 0 0 180.251 0.868 20 30 ACEDRN C[C@@H](C#N)CNc1nccn(C)c1=O 307684490 346181828 /nfs/dbraw/zinc/18/18/28/346181828.db2.gz WBIQZCUZAZSNBC-ZETCQYMHSA-N 0 0 192.222 0.352 20 30 ACEDRN C[C@H]1C[C@H](O)CN1C(=O)[C@H](C)C#N 307684545 346181845 /nfs/dbraw/zinc/18/18/45/346181845.db2.gz WGHNWWUABMEZLV-CSMHCCOUSA-N 0 0 182.223 0.128 20 30 ACEDRN C[C@H](C#N)C(=O)N1C[C@@H](O)C[C@H]1C 307684547 346181933 /nfs/dbraw/zinc/18/19/33/346181933.db2.gz WGHNWWUABMEZLV-PRJMDXOYSA-N 0 0 182.223 0.128 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc[nH]c1 307684794 346182126 /nfs/dbraw/zinc/18/21/26/346182126.db2.gz WPHXSDXEFQYJLP-SSDOTTSWSA-N 0 0 162.192 0.766 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc[nH]c1 307684795 346182138 /nfs/dbraw/zinc/18/21/38/346182138.db2.gz WPHXSDXEFQYJLP-ZETCQYMHSA-N 0 0 162.192 0.766 20 30 ACEDRN C#CCNC(=O)N[C@H]1CC1(C)C 307684331 346182176 /nfs/dbraw/zinc/18/21/76/346182176.db2.gz VTDUPCMXLYCFIZ-ZETCQYMHSA-N 0 0 166.224 0.717 20 30 ACEDRN C[C@H](C#N)C(=O)N1C[C@H](O)C[C@H]1C 307684544 346182189 /nfs/dbraw/zinc/18/21/89/346182189.db2.gz WGHNWWUABMEZLV-BWZBUEFSSA-N 0 0 182.223 0.128 20 30 ACEDRN C[C@H]1C[C@@H](O)CN1C(=O)[C@H](C)C#N 307684546 346182198 /nfs/dbraw/zinc/18/21/98/346182198.db2.gz WGHNWWUABMEZLV-GJMOJQLCSA-N 0 0 182.223 0.128 20 30 ACEDRN CC(C)(O)C1CN(CCC#N)C1 307685727 346182523 /nfs/dbraw/zinc/18/25/23/346182523.db2.gz ZQNZKEYBKFUNEA-UHFFFAOYSA-N 0 0 168.240 0.603 20 30 ACEDRN N#CCNC(=O)c1ccc[nH]c1=O 307685059 346182591 /nfs/dbraw/zinc/18/25/91/346182591.db2.gz XMGNSBMPUYEHRI-UHFFFAOYSA-N 0 0 177.163 0.041 20 30 ACEDRN C#CCN(C(=S)NC)C1CC1 307685728 346182696 /nfs/dbraw/zinc/18/26/96/346182696.db2.gz ZQPHNXPJAWFVFL-UHFFFAOYSA-N 0 0 168.265 0.588 20 30 ACEDRN CCc1cc(C(=O)NCC#N)[nH]n1 307687138 346183477 /nfs/dbraw/zinc/18/34/77/346183477.db2.gz DMRNCLMQLYSAFZ-UHFFFAOYSA-N 0 0 178.195 0.225 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1(O)CCC1 307687863 346183898 /nfs/dbraw/zinc/18/38/98/346183898.db2.gz DVLLYNNPIPIBQL-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@H](CO)CNc1ccc(C#N)nn1 307688976 346185051 /nfs/dbraw/zinc/18/50/51/346185051.db2.gz MOJBKIPVZONMFX-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN N#CCCN1CC[C@](F)(CO)C1 307689027 346185156 /nfs/dbraw/zinc/18/51/56/346185156.db2.gz GCDLHVNOUXUREJ-MRVPVSSYSA-N 0 0 172.203 0.306 20 30 ACEDRN N#CCCN1CC[C@@](F)(CO)C1 307689029 346185162 /nfs/dbraw/zinc/18/51/62/346185162.db2.gz GCDLHVNOUXUREJ-QMMMGPOBSA-N 0 0 172.203 0.306 20 30 ACEDRN C[C@H](CO)CNc1ccc(C#N)nn1 307688983 346185175 /nfs/dbraw/zinc/18/51/75/346185175.db2.gz MOJBKIPVZONMFX-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN CN(CC#N)C(=O)c1ccc[nH]1 307691249 346186149 /nfs/dbraw/zinc/18/61/49/346186149.db2.gz IRBDHYDYJUMVGH-UHFFFAOYSA-N 0 0 163.180 0.610 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CC1 307692071 346186523 /nfs/dbraw/zinc/18/65/23/346186523.db2.gz QWZCPNMAVSMXDP-SSDOTTSWSA-N 0 0 155.197 0.060 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C)COC1 307691419 346186556 /nfs/dbraw/zinc/18/65/56/346186556.db2.gz PTHMWCDOVWFKBW-SSDOTTSWSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C)COC1 307691420 346186695 /nfs/dbraw/zinc/18/66/95/346186695.db2.gz PTHMWCDOVWFKBW-ZETCQYMHSA-N 0 0 167.208 0.161 20 30 ACEDRN CN(CC#N)C(=O)c1cc[nH]c1 307692719 346187289 /nfs/dbraw/zinc/18/72/89/346187289.db2.gz SBPKNEAMCJHAES-UHFFFAOYSA-N 0 0 163.180 0.610 20 30 ACEDRN N#CCNC(=O)CCC1CC1 307694044 346188337 /nfs/dbraw/zinc/18/83/37/346188337.db2.gz VMOYFZFKRQAGBZ-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN CNc1snc(C)c1C(=O)NO 307694587 346188515 /nfs/dbraw/zinc/18/85/15/346188515.db2.gz XHGCFJDWCNTSNW-UHFFFAOYSA-N 0 0 187.224 0.612 20 30 ACEDRN C#CCNC(=O)N[C@H](C)CC 307695660 346188897 /nfs/dbraw/zinc/18/88/97/346188897.db2.gz JMFYVSDCFWBBGH-SSDOTTSWSA-N 0 0 154.213 0.717 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)CC 307695662 346189007 /nfs/dbraw/zinc/18/90/07/346189007.db2.gz JMFYVSDCFWBBGH-ZETCQYMHSA-N 0 0 154.213 0.717 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCF 307697071 346189934 /nfs/dbraw/zinc/18/99/34/346189934.db2.gz LIYKONOCGBMFKN-ZCFIWIBFSA-N 0 0 158.176 0.277 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCF 307697070 346190085 /nfs/dbraw/zinc/19/00/85/346190085.db2.gz LIYKONOCGBMFKN-LURJTMIESA-N 0 0 158.176 0.277 20 30 ACEDRN CC#CCNC(=O)C1=CCCCO1 307697422 346190090 /nfs/dbraw/zinc/19/00/90/346190090.db2.gz LXJMRSJSCGJAMX-UHFFFAOYSA-N 0 0 179.219 0.820 20 30 ACEDRN COCC#CCSCC(C)=O 307698918 346191315 /nfs/dbraw/zinc/19/13/15/346191315.db2.gz JBRREISWOBHVJG-UHFFFAOYSA-N 0 0 172.249 0.958 20 30 ACEDRN COCC#CCS[C@H](C)CO 307700019 346191676 /nfs/dbraw/zinc/19/16/76/346191676.db2.gz LBEHCZMPIINHMO-MRVPVSSYSA-N 0 0 174.265 0.750 20 30 ACEDRN COCC#CCS[C@@H](C)CO 307700020 346191850 /nfs/dbraw/zinc/19/18/50/346191850.db2.gz LBEHCZMPIINHMO-QMMMGPOBSA-N 0 0 174.265 0.750 20 30 ACEDRN C#CC(=O)N1CCCc2n[nH]cc21 307700237 346191912 /nfs/dbraw/zinc/19/19/12/346191912.db2.gz QCYREPRSGSODOR-UHFFFAOYSA-N 0 0 175.191 0.322 20 30 ACEDRN C[C@H](F)CCn1cnc(C#N)n1 307701692 346192453 /nfs/dbraw/zinc/19/24/53/346192453.db2.gz SLPVTRVNGCIKIV-LURJTMIESA-N 0 0 168.175 0.898 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cnc[nH]1 307702681 346192831 /nfs/dbraw/zinc/19/28/31/346192831.db2.gz UOTGLURTOXDTOT-UHFFFAOYSA-N 0 0 177.207 0.551 20 30 ACEDRN CC#CC(=O)NCc1ncoc1C 307701871 346193006 /nfs/dbraw/zinc/19/30/06/346193006.db2.gz SQLNFEALJRJWIX-UHFFFAOYSA-N 0 0 178.191 0.623 20 30 ACEDRN CCCn1c(N)nc(C#N)c1C#N 307703231 346193399 /nfs/dbraw/zinc/19/33/99/346193399.db2.gz VIEIKSXWUCLTCK-UHFFFAOYSA-N 0 0 175.195 0.619 20 30 ACEDRN C#CCNC(=O)N1CCO[C@@H](C)C1 307703235 346193440 /nfs/dbraw/zinc/19/34/40/346193440.db2.gz VIMYPZBLBUUBEG-QMMMGPOBSA-N 0 0 182.223 0.050 20 30 ACEDRN C#CCNC(=O)N1CCO[C@H](C)C1 307703234 346193481 /nfs/dbraw/zinc/19/34/81/346193481.db2.gz VIMYPZBLBUUBEG-MRVPVSSYSA-N 0 0 182.223 0.050 20 30 ACEDRN N#CCCN1CCc2c[nH]nc2C1 307703954 346193512 /nfs/dbraw/zinc/19/35/12/346193512.db2.gz SHMDOCGCMKQUDG-UHFFFAOYSA-N 0 0 176.223 0.681 20 30 ACEDRN CCNc1ncc(C(=O)NO)s1 307703623 346193681 /nfs/dbraw/zinc/19/36/81/346193681.db2.gz RUHRMJYUVXLFIV-UHFFFAOYSA-N 0 0 187.224 0.694 20 30 ACEDRN C[C@H](NC(=O)CC#N)C(F)(F)F 307705854 346194734 /nfs/dbraw/zinc/19/47/34/346194734.db2.gz ZCQFGIPTSTWEFX-BYPYZUCNSA-N 0 0 180.129 0.967 20 30 ACEDRN N#CCC(=O)NC1CC(F)(F)C1 307706489 346194802 /nfs/dbraw/zinc/19/48/02/346194802.db2.gz XKMWPUDGLOSETB-UHFFFAOYSA-N 0 0 174.150 0.814 20 30 ACEDRN CON=C1CCN(C(N)=O)CC1 307705890 346194820 /nfs/dbraw/zinc/19/48/20/346194820.db2.gz WILLLSCOBBLYFR-UHFFFAOYSA-N 0 0 171.200 0.163 20 30 ACEDRN C[C@@H](NC(=O)CC#N)C(F)(F)F 307705855 346194827 /nfs/dbraw/zinc/19/48/27/346194827.db2.gz ZCQFGIPTSTWEFX-SCSAIBSYSA-N 0 0 180.129 0.967 20 30 ACEDRN C#CCNC(=S)N(C)C(C)C 307709239 346195792 /nfs/dbraw/zinc/19/57/92/346195792.db2.gz LOFMMHGVZWFOLZ-UHFFFAOYSA-N 0 0 170.281 0.834 20 30 ACEDRN C#CCNC(=O)c1coc(C)n1 307708682 346196009 /nfs/dbraw/zinc/19/60/09/346196009.db2.gz JULYBLLDCJLQQQ-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN CC#CC(=O)NCc1ccoc1 307708928 346196100 /nfs/dbraw/zinc/19/61/00/346196100.db2.gz KQDXQEDOEFPYPM-UHFFFAOYSA-N 0 0 163.176 0.919 20 30 ACEDRN Cc1nn(CC(F)F)c(N)c1C#N 307709477 346196356 /nfs/dbraw/zinc/19/63/56/346196356.db2.gz MKWDZJIZJGGLPD-UHFFFAOYSA-N 0 0 186.165 0.911 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC=CCC1 307709564 346196434 /nfs/dbraw/zinc/19/64/34/346196434.db2.gz MUCGGHBVISROCH-VIFPVBQESA-N 0 0 178.235 0.980 20 30 ACEDRN CC(C)Cn1cncc(C#N)c1=O 307711619 346197176 /nfs/dbraw/zinc/19/71/76/346197176.db2.gz UTZSXIXMKAKTRI-UHFFFAOYSA-N 0 0 177.207 0.771 20 30 ACEDRN C#CCNC(=O)NCC(=C)C 307711257 346197351 /nfs/dbraw/zinc/19/73/51/346197351.db2.gz SQNXGODZFVBPKN-UHFFFAOYSA-N 0 0 152.197 0.495 20 30 ACEDRN CN(CC(C)(C)C#N)S(C)(=O)=O 307713168 346198257 /nfs/dbraw/zinc/19/82/57/346198257.db2.gz ZQCAZCRTTPBCFS-UHFFFAOYSA-N 0 0 190.268 0.428 20 30 ACEDRN CN(CC#N)C(=O)C(C)(C)C#N 307712592 346198380 /nfs/dbraw/zinc/19/83/80/346198380.db2.gz XKUVSARVXGJEDF-UHFFFAOYSA-N 0 0 165.196 0.518 20 30 ACEDRN Cc1c(CCC(=O)NO)cnn1C 307713206 346198382 /nfs/dbraw/zinc/19/83/82/346198382.db2.gz ZTKGBMRLJFCLIX-UHFFFAOYSA-N 0 0 183.211 0.167 20 30 ACEDRN CSc1nc(NC(=O)CC#N)n[nH]1 307712966 346198468 /nfs/dbraw/zinc/19/84/68/346198468.db2.gz ZAWUZDXQZUYSLV-UHFFFAOYSA-N 0 0 197.223 0.379 20 30 ACEDRN C#CCNC(=O)c1ncoc1C 307712759 346198522 /nfs/dbraw/zinc/19/85/22/346198522.db2.gz XZOLEFCAGAVDSG-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)NCC#N 307713943 346198789 /nfs/dbraw/zinc/19/87/89/346198789.db2.gz CTYYTAMTUQCYAX-MRVPVSSYSA-N 0 0 170.212 0.033 20 30 ACEDRN C#CCNC(=O)N1CCC(F)(F)C1 307713932 346198807 /nfs/dbraw/zinc/19/88/07/346198807.db2.gz CSSVBTBRYLDPSX-UHFFFAOYSA-N 0 0 188.177 0.670 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)NCC#N 307713944 346198952 /nfs/dbraw/zinc/19/89/52/346198952.db2.gz CTYYTAMTUQCYAX-QMMMGPOBSA-N 0 0 170.212 0.033 20 30 ACEDRN Cc1nn(CCCO)c(N)c1C#N 307715229 346199175 /nfs/dbraw/zinc/19/91/75/346199175.db2.gz FRSFRNBVNVDUBL-UHFFFAOYSA-N 0 0 180.211 0.028 20 30 ACEDRN COC(=O)CN1CC(C)(C#N)C1 307715269 346199183 /nfs/dbraw/zinc/19/91/83/346199183.db2.gz FVVGDOIXHRKPJT-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN C[C@H](C(=O)NCC#N)C(F)(F)F 307715010 346199318 /nfs/dbraw/zinc/19/93/18/346199318.db2.gz FFFJGQXYLFYOBB-SCSAIBSYSA-N 0 0 180.129 0.825 20 30 ACEDRN C[C@@H](C(=O)NCC#N)C(F)(F)F 307715009 346199464 /nfs/dbraw/zinc/19/94/64/346199464.db2.gz FFFJGQXYLFYOBB-BYPYZUCNSA-N 0 0 180.129 0.825 20 30 ACEDRN CC#CC(=O)NC1CCOCC1 307717543 346200199 /nfs/dbraw/zinc/20/01/99/346200199.db2.gz JTQZZUJHCXIAAC-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN CNC(=O)N1CCC[C@](C)(C#N)C1 307718470 346200759 /nfs/dbraw/zinc/20/07/59/346200759.db2.gz LHKZHYHDFNSAAJ-SECBINFHSA-N 0 0 181.239 0.951 20 30 ACEDRN CNC(=O)N1CCC[C@@](C)(C#N)C1 307718471 346200780 /nfs/dbraw/zinc/20/07/80/346200780.db2.gz LHKZHYHDFNSAAJ-VIFPVBQESA-N 0 0 181.239 0.951 20 30 ACEDRN CCON=C(N)[C@H]1CCCO1 307722469 346202871 /nfs/dbraw/zinc/20/28/71/346202871.db2.gz SMQYMZOEHIBVSM-ZCFIWIBFSA-N 0 0 158.201 0.474 20 30 ACEDRN CCON=C(N)[C@@H]1CCCO1 307722468 346202947 /nfs/dbraw/zinc/20/29/47/346202947.db2.gz SMQYMZOEHIBVSM-LURJTMIESA-N 0 0 158.201 0.474 20 30 ACEDRN C[C@@H]1C[N@H+](CCCC#N)C[C@H]1O 307723811 346203494 /nfs/dbraw/zinc/20/34/94/346203494.db2.gz WHCVBRIINXHHSZ-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN CC(C)[C@H](F)C(=O)NCC#N 307723245 346203601 /nfs/dbraw/zinc/20/36/01/346203601.db2.gz UQBFCPONEFCCII-LURJTMIESA-N 0 0 158.176 0.620 20 30 ACEDRN C[C@@H]1C[N@H+](CCCC#N)C[C@@H]1O 307723808 346203625 /nfs/dbraw/zinc/20/36/25/346203625.db2.gz WHCVBRIINXHHSZ-BDAKNGLRSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@H]1C[N@H+](CCCC#N)C[C@@H]1O 307723810 346203656 /nfs/dbraw/zinc/20/36/56/346203656.db2.gz WHCVBRIINXHHSZ-IUCAKERBSA-N 0 0 168.240 0.603 20 30 ACEDRN CC(C)[C@@H](F)C(=O)NCC#N 307723246 346203752 /nfs/dbraw/zinc/20/37/52/346203752.db2.gz UQBFCPONEFCCII-ZCFIWIBFSA-N 0 0 158.176 0.620 20 30 ACEDRN COC[C@@H](C)N1CC(C)(C#N)C1 307724180 346203964 /nfs/dbraw/zinc/20/39/64/346203964.db2.gz XKAUMVOEZZWDEW-MRVPVSSYSA-N 0 0 168.240 0.867 20 30 ACEDRN CC#CC(=O)N[C@]1(C)CCOC1 307724471 346203998 /nfs/dbraw/zinc/20/39/98/346203998.db2.gz YIHDVKOWWZQQOQ-SECBINFHSA-N 0 0 167.208 0.305 20 30 ACEDRN COC[C@H](C)N1CC(C)(C#N)C1 307724181 346204246 /nfs/dbraw/zinc/20/42/46/346204246.db2.gz XKAUMVOEZZWDEW-QMMMGPOBSA-N 0 0 168.240 0.867 20 30 ACEDRN N#CCNC(=O)c1ccc[nH]1 307724357 346204261 /nfs/dbraw/zinc/20/42/61/346204261.db2.gz YCXIXYVVZGMQMP-UHFFFAOYSA-N 0 0 149.153 0.268 20 30 ACEDRN CC#CC(=O)N[C@@]1(C)CCOC1 307724472 346204276 /nfs/dbraw/zinc/20/42/76/346204276.db2.gz YIHDVKOWWZQQOQ-VIFPVBQESA-N 0 0 167.208 0.305 20 30 ACEDRN N#CC1(c2nc(CN)no2)CCCC1 307724192 346204303 /nfs/dbraw/zinc/20/43/03/346204303.db2.gz XLAKTSBWXNOIDE-UHFFFAOYSA-N 0 0 192.222 0.864 20 30 ACEDRN C[C@@H](C#N)Sc1nc(N)nc(N)n1 307725873 346205061 /nfs/dbraw/zinc/20/50/61/346205061.db2.gz BQTXVTHYRDGDHG-VKHMYHEASA-N 0 0 196.239 0.040 20 30 ACEDRN C[C@@H]1CCN(CC#N)[C@H]([C@@H](C)O)C1 307726586 346205261 /nfs/dbraw/zinc/20/52/61/346205261.db2.gz CGWQISMXLGRVOJ-BBBLOLIVSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@H](C#N)Sc1nc(N)nc(N)n1 307725872 346205267 /nfs/dbraw/zinc/20/52/67/346205267.db2.gz BQTXVTHYRDGDHG-GSVOUGTGSA-N 0 0 196.239 0.040 20 30 ACEDRN C[C@H](O)[C@H]1C[C@H](C)CCN1CC#N 307726587 346205541 /nfs/dbraw/zinc/20/55/41/346205541.db2.gz CGWQISMXLGRVOJ-KXUCPTDWSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@H](O)[C@@H]1C[C@H](C)CCN1CC#N 307726590 346205594 /nfs/dbraw/zinc/20/55/94/346205594.db2.gz CGWQISMXLGRVOJ-UTLUCORTSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CC#N 307726692 346205697 /nfs/dbraw/zinc/20/56/97/346205697.db2.gz CZVFMCPNAZMWBE-LURJTMIESA-N 0 0 151.169 0.318 20 30 ACEDRN C[C@@H]1CCN(CC#N)[C@@H]([C@@H](C)O)C1 307726589 346205814 /nfs/dbraw/zinc/20/58/14/346205814.db2.gz CGWQISMXLGRVOJ-OPRDCNLKSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@H](CC#N)NC(=O)CC#N 307726693 346205874 /nfs/dbraw/zinc/20/58/74/346205874.db2.gz CZVFMCPNAZMWBE-ZCFIWIBFSA-N 0 0 151.169 0.318 20 30 ACEDRN CN(CCO)CC1(C#N)CC1 307730648 346207995 /nfs/dbraw/zinc/20/79/95/346207995.db2.gz KWQZMZMZJXTKHB-UHFFFAOYSA-N 0 0 154.213 0.214 20 30 ACEDRN CON=CC(=O)N1CCCC1 307900284 346233990 /nfs/dbraw/zinc/23/39/90/346233990.db2.gz MMUJCBRYMYNZEX-UHFFFAOYSA-N 0 0 156.185 0.241 20 30 ACEDRN COC1CC2(C1)O[C@H]2C#N 307734231 346209751 /nfs/dbraw/zinc/20/97/51/346209751.db2.gz UZOTZGUEERONFU-HUDPQJTASA-N 0 0 139.154 0.456 20 30 ACEDRN COC1CC2(C1)O[C@@H]2C#N 307734232 346209763 /nfs/dbraw/zinc/20/97/63/346209763.db2.gz UZOTZGUEERONFU-YURFNIAASA-N 0 0 139.154 0.456 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCF 307733642 346209850 /nfs/dbraw/zinc/20/98/50/346209850.db2.gz SHCJORUNZRUNON-ZCFIWIBFSA-N 0 0 158.176 0.622 20 30 ACEDRN C[C@H](C#N)C(=O)NCCCF 307733435 346209911 /nfs/dbraw/zinc/20/99/11/346209911.db2.gz RSZNQENNHHJQRH-ZCFIWIBFSA-N 0 0 158.176 0.622 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCCF 307733434 346209924 /nfs/dbraw/zinc/20/99/24/346209924.db2.gz RSZNQENNHHJQRH-LURJTMIESA-N 0 0 158.176 0.622 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCF 307733641 346210045 /nfs/dbraw/zinc/21/00/45/346210045.db2.gz SHCJORUNZRUNON-LURJTMIESA-N 0 0 158.176 0.622 20 30 ACEDRN CO[C@@H](C)[C@@H](C)N[C@@H](C)C#N 307734535 346210314 /nfs/dbraw/zinc/21/03/14/346210314.db2.gz VMOXIKXHZLVISH-RNJXMRFFSA-N 0 0 156.229 0.911 20 30 ACEDRN CO[C@H](C)[C@@H](C)N[C@H](C)C#N 307734533 346210368 /nfs/dbraw/zinc/21/03/68/346210368.db2.gz VMOXIKXHZLVISH-BWZBUEFSSA-N 0 0 156.229 0.911 20 30 ACEDRN N#CCCCC(=O)Nc1nc[nH]n1 307735326 346210398 /nfs/dbraw/zinc/21/03/98/346210398.db2.gz XHVXMDKRFGAAMV-UHFFFAOYSA-N 0 0 179.183 0.437 20 30 ACEDRN CO[C@H](C)[C@@H](C)N[C@@H](C)C#N 307734536 346210418 /nfs/dbraw/zinc/21/04/18/346210418.db2.gz VMOXIKXHZLVISH-XLPZGREQSA-N 0 0 156.229 0.911 20 30 ACEDRN CO[C@@H](C)[C@@H](C)N[C@H](C)C#N 307734534 346210630 /nfs/dbraw/zinc/21/06/30/346210630.db2.gz VMOXIKXHZLVISH-PRJMDXOYSA-N 0 0 156.229 0.911 20 30 ACEDRN CC#CCCSCC(=O)NC 307736116 346210948 /nfs/dbraw/zinc/21/09/48/346210948.db2.gz ZEVWTUSQGHYPSB-UHFFFAOYSA-N 0 0 171.265 0.879 20 30 ACEDRN CCO[C@@H](C)C(=O)NCC#N 307736313 346210964 /nfs/dbraw/zinc/21/09/64/346210964.db2.gz ZVNBIJUHGXZPPR-LURJTMIESA-N 0 0 156.185 0.051 20 30 ACEDRN CCO[C@H](C)C(=O)NCC#N 307736314 346210973 /nfs/dbraw/zinc/21/09/73/346210973.db2.gz ZVNBIJUHGXZPPR-ZCFIWIBFSA-N 0 0 156.185 0.051 20 30 ACEDRN N#CCn1cnc(Br)n1 307737789 346211608 /nfs/dbraw/zinc/21/16/08/346211608.db2.gz VJIQMJZVWIENRQ-UHFFFAOYSA-N 0 0 187.000 0.564 20 30 ACEDRN Cc1cc(C(=O)NCC#N)c(C)[nH]1 307740217 346212591 /nfs/dbraw/zinc/21/25/91/346212591.db2.gz HBMSEMAEQGJEEU-UHFFFAOYSA-N 0 0 177.207 0.885 20 30 ACEDRN C#C[C@H](NC(=O)NC)C(C)(C)C 307739629 346212599 /nfs/dbraw/zinc/21/25/99/346212599.db2.gz ZDPDXSOLCDXOCJ-ZETCQYMHSA-N 0 0 168.240 0.963 20 30 ACEDRN Cc1cnc(CC(=O)NCC#N)s1 307740392 346212736 /nfs/dbraw/zinc/21/27/36/346212736.db2.gz HJPCCOCGHBNXPL-UHFFFAOYSA-N 0 0 195.247 0.634 20 30 ACEDRN C#C[C@@H](NC(=O)NC)C(C)(C)C 307739627 346212758 /nfs/dbraw/zinc/21/27/58/346212758.db2.gz ZDPDXSOLCDXOCJ-SSDOTTSWSA-N 0 0 168.240 0.963 20 30 ACEDRN CC#CC(=O)N[C@]1(C)CCCOC1 307741383 346213014 /nfs/dbraw/zinc/21/30/14/346213014.db2.gz IUILZZQOWPFTOW-SNVBAGLBSA-N 0 0 181.235 0.695 20 30 ACEDRN C#C[C@H](C)NC(=O)Nc1ccon1 307741189 346213139 /nfs/dbraw/zinc/21/31/39/346213139.db2.gz ILGTXCLQMUMDNV-LURJTMIESA-N 0 0 179.179 0.818 20 30 ACEDRN CC#CC(=O)N[C@@]1(C)CCCOC1 307741382 346213261 /nfs/dbraw/zinc/21/32/61/346213261.db2.gz IUILZZQOWPFTOW-JTQLQIEISA-N 0 0 181.235 0.695 20 30 ACEDRN C#C[C@@H](C)NC(=O)Nc1ccon1 307741190 346213435 /nfs/dbraw/zinc/21/34/35/346213435.db2.gz ILGTXCLQMUMDNV-ZCFIWIBFSA-N 0 0 179.179 0.818 20 30 ACEDRN CCc1nnc(SCC#N)[nH]1 307743458 346214073 /nfs/dbraw/zinc/21/40/73/346214073.db2.gz MGENRLGXPYFJBZ-UHFFFAOYSA-N 0 0 168.225 0.983 20 30 ACEDRN CCOc1ncccc1C(=O)NO 307744440 346214493 /nfs/dbraw/zinc/21/44/93/346214493.db2.gz ORFXFVNWDHSUIC-UHFFFAOYSA-N 0 0 182.179 0.599 20 30 ACEDRN C#CCNC(=O)N[C@@H](C)C=C 307744158 346214620 /nfs/dbraw/zinc/21/46/20/346214620.db2.gz OCGYLNPLDRKIRR-ZETCQYMHSA-N 0 0 152.197 0.493 20 30 ACEDRN C#CCNC(=O)N[C@H](C)C=C 307744157 346214788 /nfs/dbraw/zinc/21/47/88/346214788.db2.gz OCGYLNPLDRKIRR-SSDOTTSWSA-N 0 0 152.197 0.493 20 30 ACEDRN Cc1nnc(NCCC#N)o1 307744726 346215159 /nfs/dbraw/zinc/21/51/59/346215159.db2.gz POAQAJRQWWYCOT-UHFFFAOYSA-N 0 0 152.157 0.704 20 30 ACEDRN C#C[C@@H](C)Nc1cc(C#N)ncn1 307745013 346215164 /nfs/dbraw/zinc/21/51/64/346215164.db2.gz QIDAIJPFTQGDMD-SSDOTTSWSA-N 0 0 172.191 0.782 20 30 ACEDRN C#C[C@H](C)Nc1cc(C#N)ncn1 307745014 346215215 /nfs/dbraw/zinc/21/52/15/346215215.db2.gz QIDAIJPFTQGDMD-ZETCQYMHSA-N 0 0 172.191 0.782 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cocn1 307746476 346216350 /nfs/dbraw/zinc/21/63/50/346216350.db2.gz VMZGYPBMTBQANN-UHFFFAOYSA-N 0 0 178.191 0.816 20 30 ACEDRN CCC(=O)N1CC[C@](F)(C#N)C1 307746409 346216435 /nfs/dbraw/zinc/21/64/35/346216435.db2.gz VGNFTEYXJGMNAD-QMMMGPOBSA-N 0 0 170.187 0.861 20 30 ACEDRN CCC(=O)N1CC[C@@](F)(C#N)C1 307746408 346216519 /nfs/dbraw/zinc/21/65/19/346216519.db2.gz VGNFTEYXJGMNAD-MRVPVSSYSA-N 0 0 170.187 0.861 20 30 ACEDRN CC#CCNc1cc(C#N)ncn1 307746405 346216577 /nfs/dbraw/zinc/21/65/77/346216577.db2.gz VGCSXNUMESRXRK-UHFFFAOYSA-N 0 0 172.191 0.783 20 30 ACEDRN C#CCNC(=O)c1ncc(C)o1 307745939 346216650 /nfs/dbraw/zinc/21/66/50/346216650.db2.gz TYQCPFTYUVRBGU-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN C#CC(=O)N[C@@H]1CCOC(C)(C)C1 307746901 346217023 /nfs/dbraw/zinc/21/70/23/346217023.db2.gz WXAPRBRETNGOPU-MRVPVSSYSA-N 0 0 181.235 0.693 20 30 ACEDRN C#CC(=O)N[C@H]1CCOC(C)(C)C1 307746902 346217179 /nfs/dbraw/zinc/21/71/79/346217179.db2.gz WXAPRBRETNGOPU-QMMMGPOBSA-N 0 0 181.235 0.693 20 30 ACEDRN N#CCCn1nnc(C2CC2)n1 307747679 346217719 /nfs/dbraw/zinc/21/77/19/346217719.db2.gz ZJZUTVNPSPDBHA-UHFFFAOYSA-N 0 0 163.184 0.464 20 30 ACEDRN CC(Cl)(Cl)C(=O)NCC#N 307748619 346218327 /nfs/dbraw/zinc/21/83/27/346218327.db2.gz CLNHHHBDDDLGER-UHFFFAOYSA-N 0 0 181.022 0.820 20 30 ACEDRN CC#CC(=O)N[C@@]1(C)CCO[C@@H]1C 307749224 346218724 /nfs/dbraw/zinc/21/87/24/346218724.db2.gz FVQJZKXFIMAAJS-SCZZXKLOSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CC(=O)N[C@@]1(C)CCO[C@H]1C 307749226 346218752 /nfs/dbraw/zinc/21/87/52/346218752.db2.gz FVQJZKXFIMAAJS-WPRPVWTQSA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CC(=O)N[C@]1(C)CCO[C@H]1C 307749225 346218956 /nfs/dbraw/zinc/21/89/56/346218956.db2.gz FVQJZKXFIMAAJS-WCBMZHEXSA-N 0 0 181.235 0.693 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C(C)(C)O 307749040 346218970 /nfs/dbraw/zinc/21/89/70/346218970.db2.gz FBMXHPBKFFWMOB-LURJTMIESA-N 0 0 170.212 0.033 20 30 ACEDRN C#CC[N@H+]1CC[C@H](NC(=O)CC)C1 307749279 346219006 /nfs/dbraw/zinc/21/90/06/346219006.db2.gz FYVDLBZUVUCPLR-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN C[C@H](C#N)CNC(=O)C(C)(C)O 307749041 346219065 /nfs/dbraw/zinc/21/90/65/346219065.db2.gz FBMXHPBKFFWMOB-ZCFIWIBFSA-N 0 0 170.212 0.033 20 30 ACEDRN C#CC[N@H+]1CC[C@@H](NC(=O)CC)C1 307749278 346219083 /nfs/dbraw/zinc/21/90/83/346219083.db2.gz FYVDLBZUVUCPLR-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN CC#CC(=O)NC[C@@]1(C)CCOC1 307749932 346219385 /nfs/dbraw/zinc/21/93/85/346219385.db2.gz IHNVZVZNSKQELT-SNVBAGLBSA-N 0 0 181.235 0.553 20 30 ACEDRN C[C@H]1CCN1c1nccnc1C#N 307750325 346219394 /nfs/dbraw/zinc/21/93/94/346219394.db2.gz JLNCSLUKWDJBPO-ZETCQYMHSA-N 0 0 174.207 0.947 20 30 ACEDRN CC#CC(=O)NC[C@]1(C)CCOC1 307749931 346219516 /nfs/dbraw/zinc/21/95/16/346219516.db2.gz IHNVZVZNSKQELT-JTQLQIEISA-N 0 0 181.235 0.553 20 30 ACEDRN C[C@@H]1CCN1c1nccnc1C#N 307750324 346219558 /nfs/dbraw/zinc/21/95/58/346219558.db2.gz JLNCSLUKWDJBPO-SSDOTTSWSA-N 0 0 174.207 0.947 20 30 ACEDRN CC(C)(C(=O)NCC#N)C(F)F 307750948 346220027 /nfs/dbraw/zinc/22/00/27/346220027.db2.gz LVMMSLUSWSKRAM-UHFFFAOYSA-N 0 0 176.166 0.917 20 30 ACEDRN CNC(=O)Cc1noc(C)c1C#N 307750803 346220226 /nfs/dbraw/zinc/22/02/26/346220226.db2.gz LGEWLCJJELTKNO-UHFFFAOYSA-N 0 0 179.179 0.143 20 30 ACEDRN C[C@@]1(C#N)CCCN(C(N)=O)C1 307750580 346220230 /nfs/dbraw/zinc/22/02/30/346220230.db2.gz KMTZDXCYJPWOJW-QMMMGPOBSA-N 0 0 167.212 0.691 20 30 ACEDRN CC#CC(=O)NC1(C)CCOCC1 307750552 346220268 /nfs/dbraw/zinc/22/02/68/346220268.db2.gz KLKZHKHMSXKPRO-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C[C@]1(C#N)CCCN(C(N)=O)C1 307750579 346220346 /nfs/dbraw/zinc/22/03/46/346220346.db2.gz KMTZDXCYJPWOJW-MRVPVSSYSA-N 0 0 167.212 0.691 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(F)(F)C1 307752170 346221464 /nfs/dbraw/zinc/22/14/64/346221464.db2.gz QRSPCNRDCCIFQN-YFKPBYRVSA-N 0 0 174.150 0.624 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(F)(F)C1 307752169 346221611 /nfs/dbraw/zinc/22/16/11/346221611.db2.gz QRSPCNRDCCIFQN-RXMQYKEDSA-N 0 0 174.150 0.624 20 30 ACEDRN C[C@H](CO)Nc1cc(C#N)ncn1 307752804 346222115 /nfs/dbraw/zinc/22/21/15/346222115.db2.gz SVBSICAJLPTZET-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H]1C[C@@H]1CN1CCO[C@H](C#N)C1 307753315 346222181 /nfs/dbraw/zinc/22/21/81/346222181.db2.gz VHSXSWGQUXKFET-OPRDCNLKSA-N 0 0 180.251 0.867 20 30 ACEDRN C[C@@H]1C[C@@H]1CN1CCO[C@@H](C#N)C1 307753313 346222209 /nfs/dbraw/zinc/22/22/09/346222209.db2.gz VHSXSWGQUXKFET-BBBLOLIVSA-N 0 0 180.251 0.867 20 30 ACEDRN C[C@@H]1C[C@H]1CN1CCO[C@@H](C#N)C1 307753316 346222273 /nfs/dbraw/zinc/22/22/73/346222273.db2.gz VHSXSWGQUXKFET-UTLUCORTSA-N 0 0 180.251 0.867 20 30 ACEDRN C[C@@H]1C[C@H]1CN1CCO[C@H](C#N)C1 307753314 346222277 /nfs/dbraw/zinc/22/22/77/346222277.db2.gz VHSXSWGQUXKFET-KXUCPTDWSA-N 0 0 180.251 0.867 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccn(C)c1 307753501 346222360 /nfs/dbraw/zinc/22/23/60/346222360.db2.gz WBHRXNJIUWGBRE-MRVPVSSYSA-N 0 0 176.219 0.777 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccn(C)c1 307753502 346222880 /nfs/dbraw/zinc/22/28/80/346222880.db2.gz WBHRXNJIUWGBRE-QMMMGPOBSA-N 0 0 176.219 0.777 20 30 ACEDRN C=CCN(C)c1ccc(C#N)nn1 307754402 346223799 /nfs/dbraw/zinc/22/37/99/346223799.db2.gz ZKTNREKIZQTFQZ-UHFFFAOYSA-N 0 0 174.207 0.970 20 30 ACEDRN C#CCNC(=O)c1nc(C)cs1 307757308 346225463 /nfs/dbraw/zinc/22/54/63/346225463.db2.gz KSLMQLIYFOUHCB-UHFFFAOYSA-N 0 0 180.232 0.815 20 30 ACEDRN CS/C=C/C(=O)NCC#N 307758405 346225766 /nfs/dbraw/zinc/22/57/66/346225766.db2.gz ONSOGZGDMZSOEW-GORDUTHDSA-N 0 0 156.210 0.503 20 30 ACEDRN C#CC(=O)NCc1scnc1C 307758291 346226051 /nfs/dbraw/zinc/22/60/51/346226051.db2.gz OFKQESHDCNSGBX-UHFFFAOYSA-N 0 0 180.232 0.701 20 30 ACEDRN CSCn1c(N)nc(C#N)c1C#N 307759430 346226258 /nfs/dbraw/zinc/22/62/58/346226258.db2.gz RVNOTJXLJUPMRA-UHFFFAOYSA-N 0 0 193.235 0.529 20 30 ACEDRN CC1CC(C#N)(C(=O)N2CC(O)C2)C1 307759513 346226340 /nfs/dbraw/zinc/22/63/40/346226340.db2.gz RXVGHTUODDXZQF-UHFFFAOYSA-N 0 0 194.234 0.129 20 30 ACEDRN C#CCNC(=O)Nc1cnns1 307759610 346226364 /nfs/dbraw/zinc/22/63/64/346226364.db2.gz SJLKYVBZXIMOAM-UHFFFAOYSA-N 0 0 182.208 0.293 20 30 ACEDRN CS[C@H](C)CC(=O)NCC#N 307760193 346227148 /nfs/dbraw/zinc/22/71/48/346227148.db2.gz VCHFMLFTAPBROY-ZCFIWIBFSA-N 0 0 172.253 0.768 20 30 ACEDRN C#CCNC(=O)c1[nH]c(C)cc1C 307759757 346227231 /nfs/dbraw/zinc/22/72/31/346227231.db2.gz TWGYZPSWLZBUOQ-UHFFFAOYSA-N 0 0 176.219 0.995 20 30 ACEDRN CS[C@@H](C)CC(=O)NCC#N 307760192 346227287 /nfs/dbraw/zinc/22/72/87/346227287.db2.gz VCHFMLFTAPBROY-LURJTMIESA-N 0 0 172.253 0.768 20 30 ACEDRN COC(=O)C(C)(C)NCC#N 307760691 346227680 /nfs/dbraw/zinc/22/76/80/346227680.db2.gz WNPCOEKZSSOGEX-UHFFFAOYSA-N 0 0 156.185 0.051 20 30 ACEDRN Cc1c[nH]cc1C(=O)NCC#N 307761345 346227983 /nfs/dbraw/zinc/22/79/83/346227983.db2.gz ZCEVYEIUDIOEDM-UHFFFAOYSA-N 0 0 163.180 0.577 20 30 ACEDRN COC[C@H]1CCCCN1C(=O)CC#N 307777818 346228420 /nfs/dbraw/zinc/22/84/20/346228420.db2.gz XOOGOPOSACXZHQ-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN COCC(C)(C)N(C)CC#N 307761551 346228433 /nfs/dbraw/zinc/22/84/33/346228433.db2.gz ZTSLNLJHBOJYNK-UHFFFAOYSA-N 0 0 156.229 0.867 20 30 ACEDRN CS[C@@H](C)C(=O)N(C)CC#N 307761567 346228487 /nfs/dbraw/zinc/22/84/87/346228487.db2.gz ZWSGENMTAKARCN-LURJTMIESA-N 0 0 172.253 0.720 20 30 ACEDRN COC[C@@H]1CCCCN1C(=O)CC#N 307777820 346228572 /nfs/dbraw/zinc/22/85/72/346228572.db2.gz XOOGOPOSACXZHQ-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CS[C@H](C)C(=O)N(C)CC#N 307761568 346228657 /nfs/dbraw/zinc/22/86/57/346228657.db2.gz ZWSGENMTAKARCN-ZCFIWIBFSA-N 0 0 172.253 0.720 20 30 ACEDRN C=CCNC(=O)NC[C@@H](C)C#N 308061651 346252673 /nfs/dbraw/zinc/25/26/73/346252673.db2.gz WQMMDVMFHQZUPG-ZETCQYMHSA-N 0 0 167.212 0.631 20 30 ACEDRN CCN(C)C(=O)CSCC#N 307880379 346231814 /nfs/dbraw/zinc/23/18/14/346231814.db2.gz QEUPHRLNDWUENI-UHFFFAOYSA-N 0 0 172.253 0.721 20 30 ACEDRN C=CCNN=C1CCO[C@H]1C 307882935 346231925 /nfs/dbraw/zinc/23/19/25/346231925.db2.gz SBGBUBPEBZCRRA-ZETCQYMHSA-N 0 0 154.213 0.927 20 30 ACEDRN C/C=C/C=C\C(=O)NCC#N 307881086 346231930 /nfs/dbraw/zinc/23/19/30/346231930.db2.gz QSDJEESQSCQREC-IAROGAJJSA-N 0 0 150.181 0.758 20 30 ACEDRN C=CCNN=C1CCO[C@@H]1C 307882933 346231970 /nfs/dbraw/zinc/23/19/70/346231970.db2.gz SBGBUBPEBZCRRA-SSDOTTSWSA-N 0 0 154.213 0.927 20 30 ACEDRN C=CCOCCNCCC#N 307887649 346232599 /nfs/dbraw/zinc/23/25/99/346232599.db2.gz YOQZABCRVLDVPJ-UHFFFAOYSA-N 0 0 154.213 0.692 20 30 ACEDRN C=CCCN(C)C(=O)CC#N 307888245 346232689 /nfs/dbraw/zinc/23/26/89/346232689.db2.gz ZGABRLUQAZQBAL-UHFFFAOYSA-N 0 0 152.197 0.935 20 30 ACEDRN C=CCOCC(=O)NC(C)C 307897331 346233133 /nfs/dbraw/zinc/23/31/33/346233133.db2.gz JPUOXGLXPSAGJA-UHFFFAOYSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCCC(=O)N(C)CC#N 307899226 346233359 /nfs/dbraw/zinc/23/33/59/346233359.db2.gz LNGHGRHPCFNTNJ-UHFFFAOYSA-N 0 0 152.197 0.935 20 30 ACEDRN C=CCN(C)CC(=O)NCC 307901125 346233885 /nfs/dbraw/zinc/23/38/85/346233885.db2.gz UHJDTTNJDUMONK-UHFFFAOYSA-N 0 0 156.229 0.240 20 30 ACEDRN C=CCN(CC#N)CCOC 307904180 346233906 /nfs/dbraw/zinc/23/39/06/346233906.db2.gz YWYHHSHZIDYASJ-UHFFFAOYSA-N 0 0 154.213 0.644 20 30 ACEDRN C=CCSCCNC(=O)CO 307917660 346234761 /nfs/dbraw/zinc/23/47/61/346234761.db2.gz CLCXZTYYERBTAK-UHFFFAOYSA-N 0 0 175.253 0.014 20 30 ACEDRN CON=CC(=O)NC(C)(C)C 307906349 346234534 /nfs/dbraw/zinc/23/45/34/346234534.db2.gz RRMHSLOUAQRGNX-UHFFFAOYSA-N 0 0 158.201 0.533 20 30 ACEDRN CNC(=S)NN=C[C@@H]1C[C@@H]1C 307913898 346234726 /nfs/dbraw/zinc/23/47/26/346234726.db2.gz ACUDPBJXYNXZHD-WDSKDSINSA-N 0 0 171.269 0.722 20 30 ACEDRN CNC(=S)NN=C[C@H]1C[C@H]1C 307913896 346234769 /nfs/dbraw/zinc/23/47/69/346234769.db2.gz ACUDPBJXYNXZHD-PHDIDXHHSA-N 0 0 171.269 0.722 20 30 ACEDRN CON=CC(=O)NC1(C)CC1 307913706 346234850 /nfs/dbraw/zinc/23/48/50/346234850.db2.gz ZTMWNVLCCROXRN-UHFFFAOYSA-N 0 0 156.185 0.287 20 30 ACEDRN CNC(=S)NN=C[C@H]1C[C@@H]1C 307913895 346234931 /nfs/dbraw/zinc/23/49/31/346234931.db2.gz ACUDPBJXYNXZHD-NTSWFWBYSA-N 0 0 171.269 0.722 20 30 ACEDRN CC[C@@H](C)N(CC#N)CCO 307913732 346234958 /nfs/dbraw/zinc/23/49/58/346234958.db2.gz ZVPHDVROPZAXCO-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN CNC(=S)NN=C[C@@H]1C[C@H]1C 307913897 346235004 /nfs/dbraw/zinc/23/50/04/346235004.db2.gz ACUDPBJXYNXZHD-RITPCOANSA-N 0 0 171.269 0.722 20 30 ACEDRN CC[C@H](C)N(CC#N)CCO 307913733 346235037 /nfs/dbraw/zinc/23/50/37/346235037.db2.gz ZVPHDVROPZAXCO-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN C=CCNC(=O)NCCSC 307920112 346235362 /nfs/dbraw/zinc/23/53/62/346235362.db2.gz INHYVKKCTWPNIF-UHFFFAOYSA-N 0 0 174.269 0.835 20 30 ACEDRN CON=Cc1cnc(N)nc1 307922773 346235434 /nfs/dbraw/zinc/23/54/34/346235434.db2.gz NDOYQZFFMSZHHN-UHFFFAOYSA-N 0 0 152.157 0.039 20 30 ACEDRN CCCC=Nn1cn[nH]c1=O 307922772 346235521 /nfs/dbraw/zinc/23/55/21/346235521.db2.gz NDLLMJCAPUFAPS-UHFFFAOYSA-N 0 0 154.173 0.205 20 30 ACEDRN C=CCN(CC#N)CCC#N 307927663 346236060 /nfs/dbraw/zinc/23/60/60/346236060.db2.gz SQAWQCDZQLKKPJ-UHFFFAOYSA-N 0 0 149.197 0.912 20 30 ACEDRN CCCSCC(=O)NCC#N 307932510 346236584 /nfs/dbraw/zinc/23/65/84/346236584.db2.gz WCGDSTOUXOKZCA-UHFFFAOYSA-N 0 0 172.253 0.769 20 30 ACEDRN CC(C)(C#N)CC(=O)NCCO 307930164 346236777 /nfs/dbraw/zinc/23/67/77/346236777.db2.gz BQTCBQDZBJCOEJ-UHFFFAOYSA-N 0 0 170.212 0.035 20 30 ACEDRN CC#CCNC(=O)NCCSC 307939794 346237576 /nfs/dbraw/zinc/23/75/76/346237576.db2.gz VOYVIKAMKMREOS-UHFFFAOYSA-N 0 0 186.280 0.672 20 30 ACEDRN CNC(=O)CSCC#CCOC 307938041 346237687 /nfs/dbraw/zinc/23/76/87/346237687.db2.gz SKQZYGMMPWYNSV-UHFFFAOYSA-N 0 0 187.264 0.115 20 30 ACEDRN C[C@H](O)CNC(=O)CCCC#N 307941917 346238397 /nfs/dbraw/zinc/23/83/97/346238397.db2.gz CWSATIMTLPITKL-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN CNC(=O)CSCC1(C#N)CC1 307941055 346238416 /nfs/dbraw/zinc/23/84/16/346238416.db2.gz XQHFBZRFARSUCC-UHFFFAOYSA-N 0 0 184.264 0.769 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](C)CC 307941802 346238425 /nfs/dbraw/zinc/23/84/25/346238425.db2.gz CTKJWOYDPGGWMQ-HTQZYQBOSA-N 0 0 171.240 0.696 20 30 ACEDRN C[C@@H](O)CNC(=O)CCCC#N 307941901 346238439 /nfs/dbraw/zinc/23/84/39/346238439.db2.gz CWSATIMTLPITKL-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](C)CC 307941803 346238451 /nfs/dbraw/zinc/23/84/51/346238451.db2.gz CTKJWOYDPGGWMQ-JGVFFNPUSA-N 0 0 171.240 0.696 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)CC#N 307945038 346239057 /nfs/dbraw/zinc/23/90/57/346239057.db2.gz HWGANABWKQZFNV-MRVPVSSYSA-N 0 0 170.212 0.177 20 30 ACEDRN CC[C@](C)(O)CNC(=O)CC#N 307945039 346239107 /nfs/dbraw/zinc/23/91/07/346239107.db2.gz HWGANABWKQZFNV-QMMMGPOBSA-N 0 0 170.212 0.177 20 30 ACEDRN CC#CCN(C)CC(=O)NCC 307946031 346239432 /nfs/dbraw/zinc/23/94/32/346239432.db2.gz JDFXPKQFRKNPEX-UHFFFAOYSA-N 0 0 168.240 0.078 20 30 ACEDRN C[C@@H](CO)NC(=O)CCCC#N 307951149 346240077 /nfs/dbraw/zinc/24/00/77/346240077.db2.gz ODURMXZOLUJWQI-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN C[C@H](CO)NC(=O)CCCC#N 307951146 346240246 /nfs/dbraw/zinc/24/02/46/346240246.db2.gz ODURMXZOLUJWQI-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN CC[C@H](OC)C(=O)N[C@@H](C)C#N 307952292 346240641 /nfs/dbraw/zinc/24/06/41/346240641.db2.gz OVTFORFUCLGEFG-BQBZGAKWSA-N 0 0 170.212 0.440 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC(C)C 307954415 346240720 /nfs/dbraw/zinc/24/07/20/346240720.db2.gz QFLQBUWAHCGWCS-MRVPVSSYSA-N 0 0 171.240 0.696 20 30 ACEDRN CC[C@@H](OC)C(=O)N[C@@H](C)C#N 307952296 346240771 /nfs/dbraw/zinc/24/07/71/346240771.db2.gz OVTFORFUCLGEFG-NKWVEPMBSA-N 0 0 170.212 0.440 20 30 ACEDRN CC(C)(O)C(=O)NCCCC#N 307954730 346240995 /nfs/dbraw/zinc/24/09/95/346240995.db2.gz DKKJQBIWWOJKII-UHFFFAOYSA-N 0 0 170.212 0.177 20 30 ACEDRN CC[C@@H](O)CN(CC#N)C1CC1 307958647 346241298 /nfs/dbraw/zinc/24/12/98/346241298.db2.gz UBNHTBZRKFSESG-SECBINFHSA-N 0 0 168.240 0.745 20 30 ACEDRN CC[C@H](O)CN(CC#N)C1CC1 307958648 346241442 /nfs/dbraw/zinc/24/14/42/346241442.db2.gz UBNHTBZRKFSESG-VIFPVBQESA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](CF)NC(=O)CSCC#N 307958875 346241533 /nfs/dbraw/zinc/24/15/33/346241533.db2.gz UJOIRRDKSDEGSM-LURJTMIESA-N 0 0 190.243 0.717 20 30 ACEDRN CC(C)C=NN1C(=O)CNC1=O 307959191 346241624 /nfs/dbraw/zinc/24/16/24/346241624.db2.gz IVCFLYKVLMUCEF-UHFFFAOYSA-N 0 0 169.184 0.180 20 30 ACEDRN C[C@H](CF)NC(=O)CSCC#N 307958876 346241632 /nfs/dbraw/zinc/24/16/32/346241632.db2.gz UJOIRRDKSDEGSM-ZCFIWIBFSA-N 0 0 190.243 0.717 20 30 ACEDRN C=CCOCC(=O)N1CCCC1 307961111 346241865 /nfs/dbraw/zinc/24/18/65/346241865.db2.gz LBYDUGSRTVEWCN-UHFFFAOYSA-N 0 0 169.224 0.811 20 30 ACEDRN CCN(CC#N)C[C@H](O)CSC 307960440 346241882 /nfs/dbraw/zinc/24/18/82/346241882.db2.gz WBMWHJKKTIHBOZ-QMMMGPOBSA-N 0 0 188.296 0.556 20 30 ACEDRN C=CCCCN1CCNC(=O)C1 307959556 346241940 /nfs/dbraw/zinc/24/19/40/346241940.db2.gz JHTKHLUNLVWDJZ-UHFFFAOYSA-N 0 0 168.240 0.384 20 30 ACEDRN CCN(CC#N)C[C@@H](O)CSC 307960439 346241965 /nfs/dbraw/zinc/24/19/65/346241965.db2.gz WBMWHJKKTIHBOZ-MRVPVSSYSA-N 0 0 188.296 0.556 20 30 ACEDRN C=CCCOCC(=O)NC1CC1 307960390 346242039 /nfs/dbraw/zinc/24/20/39/346242039.db2.gz KHOKYUNXKMCAQB-UHFFFAOYSA-N 0 0 169.224 0.858 20 30 ACEDRN CC#CCN(CC(N)=O)C(C)C 307959287 346242077 /nfs/dbraw/zinc/24/20/77/346242077.db2.gz JBCVRIVZYBXIAQ-UHFFFAOYSA-N 0 0 168.240 0.205 20 30 ACEDRN CCN(CC#N)Cc1cc[nH]n1 307959718 346242100 /nfs/dbraw/zinc/24/21/00/346242100.db2.gz VIIKCLSLYHOBDR-UHFFFAOYSA-N 0 0 164.212 0.755 20 30 ACEDRN C=CCNS(=O)(=O)CCCC#N 307961212 346242545 /nfs/dbraw/zinc/24/25/45/346242545.db2.gz LKSNPBPTSNFZJF-UHFFFAOYSA-N 0 0 188.252 0.396 20 30 ACEDRN C=CCCCN1CCCS1(=O)=O 307965626 346243086 /nfs/dbraw/zinc/24/30/86/346243086.db2.gz QUEBSAZZAOYNOD-UHFFFAOYSA-N 0 0 189.280 0.988 20 30 ACEDRN COCCSCC(=O)NCC#N 307965641 346243239 /nfs/dbraw/zinc/24/32/39/346243239.db2.gz BRWYXLXYENPRKO-UHFFFAOYSA-N 0 0 188.252 0.006 20 30 ACEDRN CC(C)NS(=O)(=O)CCCC#N 307967352 346243837 /nfs/dbraw/zinc/24/38/37/346243837.db2.gz SOSMGBJPXKBZRC-UHFFFAOYSA-N 0 0 190.268 0.618 20 30 ACEDRN C=CCN(C)[C@H](C=C)C(=O)OC 307973366 346245319 /nfs/dbraw/zinc/24/53/19/346245319.db2.gz IPWOPWBUQQTXPN-MRVPVSSYSA-N 0 0 169.224 0.832 20 30 ACEDRN C=CCN(C)[C@@H](C=C)C(=O)OC 307973367 346245353 /nfs/dbraw/zinc/24/53/53/346245353.db2.gz IPWOPWBUQQTXPN-QMMMGPOBSA-N 0 0 169.224 0.832 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H](C)O 307976201 346245825 /nfs/dbraw/zinc/24/58/25/346245825.db2.gz LFIKVQHRBRGNQM-RQJHMYQMSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H](C)O 307976200 346245907 /nfs/dbraw/zinc/24/59/07/346245907.db2.gz LFIKVQHRBRGNQM-RNFRBKRXSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H](C)O 307976198 346245995 /nfs/dbraw/zinc/24/59/95/346245995.db2.gz LFIKVQHRBRGNQM-BQBZGAKWSA-N 0 0 170.212 0.176 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H](C)O 307976199 346246076 /nfs/dbraw/zinc/24/60/76/346246076.db2.gz LFIKVQHRBRGNQM-NKWVEPMBSA-N 0 0 170.212 0.176 20 30 ACEDRN CCCNS(=O)(=O)CCCC#N 307975795 346246160 /nfs/dbraw/zinc/24/61/60/346246160.db2.gz KWIBNRVALVHDBM-UHFFFAOYSA-N 0 0 190.268 0.620 20 30 ACEDRN CNC(=S)NN=C[C@H]1CCOC1 307977853 346246331 /nfs/dbraw/zinc/24/63/31/346246331.db2.gz MMTKMXYBYLVRSL-ZCFIWIBFSA-N 0 0 187.268 0.103 20 30 ACEDRN CC[C@H](N[C@@H](C)CC#N)C(N)=O 307979478 346246335 /nfs/dbraw/zinc/24/63/35/346246335.db2.gz NUJVPDJNXHCWRA-BQBZGAKWSA-N 0 0 169.228 0.142 20 30 ACEDRN CC[C@@H](N[C@@H](C)CC#N)C(N)=O 307979479 346246341 /nfs/dbraw/zinc/24/63/41/346246341.db2.gz NUJVPDJNXHCWRA-NKWVEPMBSA-N 0 0 169.228 0.142 20 30 ACEDRN CC[C@H](N[C@H](C)CC#N)C(N)=O 307979481 346246401 /nfs/dbraw/zinc/24/64/01/346246401.db2.gz NUJVPDJNXHCWRA-RQJHMYQMSA-N 0 0 169.228 0.142 20 30 ACEDRN CNC(=S)NN=C[C@@H]1CCOC1 307977852 346246412 /nfs/dbraw/zinc/24/64/12/346246412.db2.gz MMTKMXYBYLVRSL-LURJTMIESA-N 0 0 187.268 0.103 20 30 ACEDRN COCCN(C)CC1(C#N)CC1 307978582 346246471 /nfs/dbraw/zinc/24/64/71/346246471.db2.gz NEUBMFINFFORMD-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN COCCCN1CC(C)(C#N)C1 307978927 346246591 /nfs/dbraw/zinc/24/65/91/346246591.db2.gz NJDZMTNFTUJRMR-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN COCC1(NC(=O)CC#N)CC1 307979833 346246713 /nfs/dbraw/zinc/24/67/13/346246713.db2.gz NZGGPPDKOTVDQT-UHFFFAOYSA-N 0 0 168.196 0.195 20 30 ACEDRN CC[C@@H](N[C@H](C)CC#N)C(N)=O 307979480 346246760 /nfs/dbraw/zinc/24/67/60/346246760.db2.gz NUJVPDJNXHCWRA-RNFRBKRXSA-N 0 0 169.228 0.142 20 30 ACEDRN CCO[C@@H](C)C(=O)N[C@@H](C)C#N 307982586 346247099 /nfs/dbraw/zinc/24/70/99/346247099.db2.gz PRISDARVSFUMGV-BQBZGAKWSA-N 0 0 170.212 0.440 20 30 ACEDRN CCO[C@H](C)C(=O)N[C@@H](C)C#N 307982692 346247204 /nfs/dbraw/zinc/24/72/04/346247204.db2.gz PRISDARVSFUMGV-NKWVEPMBSA-N 0 0 170.212 0.440 20 30 ACEDRN CCCCOCC(=O)NCC#N 307982134 346247269 /nfs/dbraw/zinc/24/72/69/346247269.db2.gz PKIQVGPUZMTFGK-UHFFFAOYSA-N 0 0 170.212 0.443 20 30 ACEDRN CN(CCC#N)Cc1c[nH]cn1 307990430 346247643 /nfs/dbraw/zinc/24/76/43/346247643.db2.gz SVBFBEJKRBNPDQ-UHFFFAOYSA-N 0 0 164.212 0.755 20 30 ACEDRN CO[C@H](C(=O)NCC#N)C(C)C 307987430 346247695 /nfs/dbraw/zinc/24/76/95/346247695.db2.gz RSAWTCJSXRAFLS-ZETCQYMHSA-N 0 0 170.212 0.297 20 30 ACEDRN CC[C@H](C(=O)OC)N(C)CC#N 307987956 346247708 /nfs/dbraw/zinc/24/77/08/346247708.db2.gz RTTYDAUGANFCAY-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN COCCN(CC#N)CC(F)F 307988922 346247717 /nfs/dbraw/zinc/24/77/17/346247717.db2.gz SGNQDZNMAUBATF-UHFFFAOYSA-N 0 0 178.182 0.723 20 30 ACEDRN CC[C@@H](C(=O)OC)N(C)CC#N 307987957 346247730 /nfs/dbraw/zinc/24/77/30/346247730.db2.gz RTTYDAUGANFCAY-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CO[C@@H](C(=O)NCC#N)C(C)C 307987429 346247735 /nfs/dbraw/zinc/24/77/35/346247735.db2.gz RSAWTCJSXRAFLS-SSDOTTSWSA-N 0 0 170.212 0.297 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H](C)O 307993185 346248236 /nfs/dbraw/zinc/24/82/36/346248236.db2.gz UYVMHSOPIGEXIP-SSDOTTSWSA-N 0 0 170.212 0.129 20 30 ACEDRN CN(CCO)C(=O)CCCC#N 307992514 346248261 /nfs/dbraw/zinc/24/82/61/346248261.db2.gz UJQCEJCLWIALDP-UHFFFAOYSA-N 0 0 170.212 0.131 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CC#N 307992518 346248263 /nfs/dbraw/zinc/24/82/63/346248263.db2.gz UJXLHYCTVISMLJ-ZETCQYMHSA-N 0 0 165.196 0.709 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H](C)O 307993186 346248349 /nfs/dbraw/zinc/24/83/49/346248349.db2.gz UYVMHSOPIGEXIP-ZETCQYMHSA-N 0 0 170.212 0.129 20 30 ACEDRN COCCNC(=O)CCCC#N 307992879 346248354 /nfs/dbraw/zinc/24/83/54/346248354.db2.gz UUUXXPWEUFLHRO-UHFFFAOYSA-N 0 0 170.212 0.443 20 30 ACEDRN CCCS(=O)(=O)NC1(C#N)CC1 307992961 346248365 /nfs/dbraw/zinc/24/83/65/346248365.db2.gz UWPRJOVXYGJHTQ-UHFFFAOYSA-N 0 0 188.252 0.372 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CC#N 307992517 346248431 /nfs/dbraw/zinc/24/84/31/346248431.db2.gz UJXLHYCTVISMLJ-SSDOTTSWSA-N 0 0 165.196 0.709 20 30 ACEDRN C=CCN(C)C(=O)CSCC#N 307995826 346248788 /nfs/dbraw/zinc/24/87/88/346248788.db2.gz WFFIUMDOQPLKCI-UHFFFAOYSA-N 0 0 184.264 0.888 20 30 ACEDRN COCC(=O)NCC1(C#N)CC1 307998791 346248867 /nfs/dbraw/zinc/24/88/67/346248867.db2.gz XZDHZSVBLIYMGN-UHFFFAOYSA-N 0 0 168.196 0.053 20 30 ACEDRN CCCc1nnnn1CCC#N 307998018 346249121 /nfs/dbraw/zinc/24/91/21/346249121.db2.gz XOZDLRZPWUVGKC-UHFFFAOYSA-N 0 0 165.200 0.539 20 30 ACEDRN CCO[C@@H](C)C(=O)N(C)CC#N 307999860 346249338 /nfs/dbraw/zinc/24/93/38/346249338.db2.gz YSDCBASHKYYHRZ-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CCO[C@@H](CC)C(=O)NCC#N 308001505 346249444 /nfs/dbraw/zinc/24/94/44/346249444.db2.gz ZTQNMCHFSQMKBY-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CCO[C@H](CC)C(=O)NCC#N 308001504 346249474 /nfs/dbraw/zinc/24/94/74/346249474.db2.gz ZTQNMCHFSQMKBY-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CCO[C@H](C)C(=O)N(C)CC#N 307999859 346249628 /nfs/dbraw/zinc/24/96/28/346249628.db2.gz YSDCBASHKYYHRZ-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CC[C@H](C(=O)NCC#N)[C@H](C)O 308007196 346249894 /nfs/dbraw/zinc/24/98/94/346249894.db2.gz DQJKBRNCRWKXLE-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](C(=O)NCC#N)[C@@H](C)O 308007201 346249975 /nfs/dbraw/zinc/24/99/75/346249975.db2.gz DQJKBRNCRWKXLE-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](C(=O)NCC#N)[C@@H](C)O 308007199 346250233 /nfs/dbraw/zinc/25/02/33/346250233.db2.gz DQJKBRNCRWKXLE-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](C(=O)NCC#N)[C@H](C)O 308007197 346250320 /nfs/dbraw/zinc/25/03/20/346250320.db2.gz DQJKBRNCRWKXLE-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](CNC(=O)CC#N)OC 308014341 346250486 /nfs/dbraw/zinc/25/04/86/346250486.db2.gz OVHCTXDAZVMCFJ-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@@H](CNC(=O)CC#N)OC 308014350 346250536 /nfs/dbraw/zinc/25/05/36/346250536.db2.gz OVHCTXDAZVMCFJ-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CON=CC(=O)Nc1nccs1 308017048 346250743 /nfs/dbraw/zinc/25/07/43/346250743.db2.gz QYSBBKWSNIFNPV-UHFFFAOYSA-N 0 0 185.208 0.714 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@@H](C)O 308019684 346250808 /nfs/dbraw/zinc/25/08/08/346250808.db2.gz SYDMHAWSUYXQFM-RNFRBKRXSA-N 0 0 170.212 0.176 20 30 ACEDRN CCN(CC#N)C(=O)C(C)(C)O 308014076 346250822 /nfs/dbraw/zinc/25/08/22/346250822.db2.gz ONIAGMBZYISKPJ-UHFFFAOYSA-N 0 0 170.212 0.129 20 30 ACEDRN CO[C@@H](C)[C@@H](C)NC(=O)CC#N 308021089 346251103 /nfs/dbraw/zinc/25/11/03/346251103.db2.gz VRXYQCQTHBNMPC-RQJHMYQMSA-N 0 0 170.212 0.440 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H](C)O 308019688 346251115 /nfs/dbraw/zinc/25/11/15/346251115.db2.gz SYDMHAWSUYXQFM-RQJHMYQMSA-N 0 0 170.212 0.176 20 30 ACEDRN C=CCNC(=O)NC[C@H](C)CO 308029970 346251163 /nfs/dbraw/zinc/25/11/63/346251163.db2.gz IQAOXLKFRQMTFV-ZETCQYMHSA-N 0 0 172.228 0.100 20 30 ACEDRN C=CCNC(=O)NC[C@@H](C)CO 308029968 346251255 /nfs/dbraw/zinc/25/12/55/346251255.db2.gz IQAOXLKFRQMTFV-SSDOTTSWSA-N 0 0 172.228 0.100 20 30 ACEDRN CO[C@H](C)[C@@H](C)NC(=O)CC#N 308021086 346251320 /nfs/dbraw/zinc/25/13/20/346251320.db2.gz VRXYQCQTHBNMPC-RNFRBKRXSA-N 0 0 170.212 0.440 20 30 ACEDRN C[C@@H]1C[C@H]1C=Nn1cn[nH]c1=O 308035893 346251570 /nfs/dbraw/zinc/25/15/70/346251570.db2.gz KIYDZAZJPRZAEL-RITPCOANSA-N 0 0 166.184 0.061 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCCF 308039941 346251593 /nfs/dbraw/zinc/25/15/93/346251593.db2.gz MWOCHEFAVAIDCE-ZCFIWIBFSA-N 0 0 173.191 0.415 20 30 ACEDRN CCN(CCO)CC1(C#N)CC1 308035154 346251624 /nfs/dbraw/zinc/25/16/24/346251624.db2.gz KEJCYIGGNCTHRG-UHFFFAOYSA-N 0 0 168.240 0.604 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCCF 308039940 346251648 /nfs/dbraw/zinc/25/16/48/346251648.db2.gz MWOCHEFAVAIDCE-LURJTMIESA-N 0 0 173.191 0.415 20 30 ACEDRN C[C@H]1C[C@@H]1C=Nn1cn[nH]c1=O 308035577 346251715 /nfs/dbraw/zinc/25/17/15/346251715.db2.gz KIYDZAZJPRZAEL-NTSWFWBYSA-N 0 0 166.184 0.061 20 30 ACEDRN C[C@@H]1C[C@@H]1C=Nn1cn[nH]c1=O 308035583 346251723 /nfs/dbraw/zinc/25/17/23/346251723.db2.gz KIYDZAZJPRZAEL-PHDIDXHHSA-N 0 0 166.184 0.061 20 30 ACEDRN C[C@H]1C[C@H]1C=Nn1cn[nH]c1=O 308035894 346251825 /nfs/dbraw/zinc/25/18/25/346251825.db2.gz KIYDZAZJPRZAEL-WDSKDSINSA-N 0 0 166.184 0.061 20 30 ACEDRN C=CCOCC(=O)NCC(C)C 308049032 346251968 /nfs/dbraw/zinc/25/19/68/346251968.db2.gz QXWHJPGYPJQZBO-UHFFFAOYSA-N 0 0 171.240 0.961 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCCC 308050103 346252234 /nfs/dbraw/zinc/25/22/34/346252234.db2.gz RQLDERNXFIAQDF-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCN(C)[C@H](C)CS(C)(=O)=O 308042617 346252387 /nfs/dbraw/zinc/25/23/87/346252387.db2.gz OANWZDVFIPNUPH-MRVPVSSYSA-N 0 0 191.296 0.537 20 30 ACEDRN CCCCCN(CC#N)CCO 308048918 346252401 /nfs/dbraw/zinc/25/24/01/346252401.db2.gz QWQSXIWVXSBSTN-UHFFFAOYSA-N 0 0 170.256 0.994 20 30 ACEDRN C=CCN(C)[C@@H](C)CS(C)(=O)=O 308042632 346252431 /nfs/dbraw/zinc/25/24/31/346252431.db2.gz OANWZDVFIPNUPH-QMMMGPOBSA-N 0 0 191.296 0.537 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@@H](C)O 308063699 346252686 /nfs/dbraw/zinc/25/26/86/346252686.db2.gz XOLDLEXENDRGSZ-NKWVEPMBSA-N 0 0 170.212 0.128 20 30 ACEDRN C=CCSCCNC(=O)[C@@H](C)O 308064763 346252688 /nfs/dbraw/zinc/25/26/88/346252688.db2.gz YAASRLGBBYEUEU-SSDOTTSWSA-N 0 0 189.280 0.403 20 30 ACEDRN C[C@@H](O)C(=O)N(C)[C@H](C)CC#N 308063700 346252715 /nfs/dbraw/zinc/25/27/15/346252715.db2.gz XOLDLEXENDRGSZ-RNFRBKRXSA-N 0 0 170.212 0.128 20 30 ACEDRN C[C@H](O)C(=O)N(C)[C@H](C)CC#N 308063701 346252772 /nfs/dbraw/zinc/25/27/72/346252772.db2.gz XOLDLEXENDRGSZ-RQJHMYQMSA-N 0 0 170.212 0.128 20 30 ACEDRN C=CCN(C)CC(=O)NCCC 308053877 346252862 /nfs/dbraw/zinc/25/28/62/346252862.db2.gz TWFCQNQFBZAXGI-UHFFFAOYSA-N 0 0 170.256 0.630 20 30 ACEDRN C=CCNC(=O)NC[C@H](C)C#N 308061646 346252891 /nfs/dbraw/zinc/25/28/91/346252891.db2.gz WQMMDVMFHQZUPG-SSDOTTSWSA-N 0 0 167.212 0.631 20 30 ACEDRN C[C@H](O)C(=O)N(C)[C@@H](C)CC#N 308063698 346252918 /nfs/dbraw/zinc/25/29/18/346252918.db2.gz XOLDLEXENDRGSZ-BQBZGAKWSA-N 0 0 170.212 0.128 20 30 ACEDRN C=CCSCCNC(=O)[C@H](C)O 308064765 346253032 /nfs/dbraw/zinc/25/30/32/346253032.db2.gz YAASRLGBBYEUEU-ZETCQYMHSA-N 0 0 189.280 0.403 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC1CC1 308068530 346253583 /nfs/dbraw/zinc/25/35/83/346253583.db2.gz ACZZLLNTEMBXDA-MRVPVSSYSA-N 0 0 169.224 0.450 20 30 ACEDRN N#CCSCC(=O)NCCCF 308069552 346253650 /nfs/dbraw/zinc/25/36/50/346253650.db2.gz AJPVXBRLRXJXGK-UHFFFAOYSA-N 0 0 190.243 0.719 20 30 ACEDRN N#CCSCC(=O)NCC1CC1 308071203 346254038 /nfs/dbraw/zinc/25/40/38/346254038.db2.gz BOZMVTOGWGXFIA-UHFFFAOYSA-N 0 0 184.264 0.769 20 30 ACEDRN N#CCCCNCc1csnn1 308084095 346254506 /nfs/dbraw/zinc/25/45/06/346254506.db2.gz LYAWNWWJWMNDGN-UHFFFAOYSA-N 0 0 182.252 0.931 20 30 ACEDRN C=CCn1nnnc1SCCF 308082846 346254626 /nfs/dbraw/zinc/25/46/26/346254626.db2.gz LAOGHJQIKRAMFC-UHFFFAOYSA-N 0 0 188.231 0.921 20 30 ACEDRN N#CCCN1CC(OC(F)F)C1 308080837 346254729 /nfs/dbraw/zinc/25/47/29/346254729.db2.gz IUMHAQVQKWUAEW-UHFFFAOYSA-N 0 0 176.166 0.823 20 30 ACEDRN CN(CCC#N)CCn1ccnc1 308080597 346254733 /nfs/dbraw/zinc/25/47/33/346254733.db2.gz BVJQCYOTPLUUTI-UHFFFAOYSA-N 0 0 178.239 0.729 20 30 ACEDRN C=CCN(CCC#N)C[C@@H](C)O 308087733 346255156 /nfs/dbraw/zinc/25/51/56/346255156.db2.gz QCOMDYSWFVJYLF-SECBINFHSA-N 0 0 168.240 0.769 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CCC1 308086892 346255229 /nfs/dbraw/zinc/25/52/29/346255229.db2.gz PEVYNJCBCBEKLF-MRVPVSSYSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCN(CCC#N)C[C@H](C)O 308087734 346255349 /nfs/dbraw/zinc/25/53/49/346255349.db2.gz QCOMDYSWFVJYLF-VIFPVBQESA-N 0 0 168.240 0.769 20 30 ACEDRN N#CCCCNCc1ncc[nH]1 308086199 346255358 /nfs/dbraw/zinc/25/53/58/346255358.db2.gz OBGNQCGDFMOAJM-UHFFFAOYSA-N 0 0 164.212 0.803 20 30 ACEDRN N#CCCC[S@@](=O)[C@H]1CCOC1 308094399 346256006 /nfs/dbraw/zinc/25/60/06/346256006.db2.gz WXBWAJWMSXSMGH-QPUJVOFHSA-N 0 0 187.264 0.828 20 30 ACEDRN N#CCCC[S@@](=O)[C@@H]1CCOC1 308094398 346255736 /nfs/dbraw/zinc/25/57/36/346255736.db2.gz WXBWAJWMSXSMGH-PRHODGIISA-N 0 0 187.264 0.828 20 30 ACEDRN N#CCCC[S@](=O)[C@@H]1CCOC1 308094397 346255750 /nfs/dbraw/zinc/25/57/50/346255750.db2.gz WXBWAJWMSXSMGH-PELKAZGASA-N 0 0 187.264 0.828 20 30 ACEDRN Cn1ccsc1=NC(=O)CC#N 308093867 346255813 /nfs/dbraw/zinc/25/58/13/346255813.db2.gz WFZDSJCCVCNXDK-UHFFFAOYSA-N 0 0 181.220 0.428 20 30 ACEDRN N#CCCC[S@](=O)[C@H]1CCOC1 308094400 346255935 /nfs/dbraw/zinc/25/59/35/346255935.db2.gz WXBWAJWMSXSMGH-UFBFGSQYSA-N 0 0 187.264 0.828 20 30 ACEDRN N#CCCN1CCC(CCO)CC1 308092519 346255970 /nfs/dbraw/zinc/25/59/70/346255970.db2.gz IVJUCXLVELWGHG-UHFFFAOYSA-N 0 0 182.267 0.994 20 30 ACEDRN CCN(CC#N)CCn1cncn1 308100732 346256339 /nfs/dbraw/zinc/25/63/39/346256339.db2.gz RFVRADZIPCGHEO-UHFFFAOYSA-N 0 0 179.227 0.124 20 30 ACEDRN CCN(CC#N)Cc1csnn1 308108521 346256496 /nfs/dbraw/zinc/25/64/96/346256496.db2.gz IYJBNGCWRAWNAF-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN CCN(CC#N)Cc1cncn1C 308103149 346256633 /nfs/dbraw/zinc/25/66/33/346256633.db2.gz STMUQQWVKXUYMY-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN CC(N=NC(N)=[NH2+])[C@@H]1CCCO1 308118110 346257031 /nfs/dbraw/zinc/25/70/31/346257031.db2.gz NHOYPRSOWXPVBG-LURJTMIESA-N 0 0 170.216 0.024 20 30 ACEDRN CC#CCSCC1(CO)COC1 308113479 346257067 /nfs/dbraw/zinc/25/70/67/346257067.db2.gz LIPMSXSOKGYJAR-UHFFFAOYSA-N 0 0 186.276 0.752 20 30 ACEDRN CC(C)[C@@H](O)CNC(=O)CC#N 308119899 346257085 /nfs/dbraw/zinc/25/70/85/346257085.db2.gz OJVYAWFMECYVBF-ZETCQYMHSA-N 0 0 170.212 0.033 20 30 ACEDRN C=CCOCC(=O)NC1CCC1 308115269 346257116 /nfs/dbraw/zinc/25/71/16/346257116.db2.gz MDNXTVCEJAHESQ-UHFFFAOYSA-N 0 0 169.224 0.858 20 30 ACEDRN CC(N=NC(N)=[NH2+])[C@H]1CCCO1 308118119 346257216 /nfs/dbraw/zinc/25/72/16/346257216.db2.gz NHOYPRSOWXPVBG-ZCFIWIBFSA-N 0 0 170.216 0.024 20 30 ACEDRN C[C@H](CC#N)NCc1cc[nH]n1 308125915 346257611 /nfs/dbraw/zinc/25/76/11/346257611.db2.gz VKNLGDUITHAUPK-SSDOTTSWSA-N 0 0 164.212 0.801 20 30 ACEDRN C(=Nn1cnnc1)c1cncs1 308123085 346257621 /nfs/dbraw/zinc/25/76/21/346257621.db2.gz SECPEIWKNBCBQV-UHFFFAOYSA-N 0 0 179.208 0.617 20 30 ACEDRN CC(C)(CCC#N)CNC(N)=O 308125046 346257657 /nfs/dbraw/zinc/25/76/57/346257657.db2.gz UVKUJJCFFVAHRY-UHFFFAOYSA-N 0 0 169.228 0.985 20 30 ACEDRN C[C@@H](CC#N)NCc1cc[nH]n1 308125918 346257665 /nfs/dbraw/zinc/25/76/65/346257665.db2.gz VKNLGDUITHAUPK-ZETCQYMHSA-N 0 0 164.212 0.801 20 30 ACEDRN CC(C)(C)C=Nn1cn[nH]c1=O 308122877 346257763 /nfs/dbraw/zinc/25/77/63/346257763.db2.gz RVRHKCNEEIDTSO-UHFFFAOYSA-N 0 0 168.200 0.451 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](C)C1CC1 308131783 346258258 /nfs/dbraw/zinc/25/82/58/346258258.db2.gz BJLZOJNPRXPALL-IONNQARKSA-N 0 0 183.251 0.696 20 30 ACEDRN CC#CCCCC(=O)NCC#N 308128443 346258330 /nfs/dbraw/zinc/25/83/30/346258330.db2.gz WISBHZKKUFDZEF-UHFFFAOYSA-N 0 0 164.208 0.820 20 30 ACEDRN C=C[C@H](CO)NC(=O)COC(C)C 308132134 346258334 /nfs/dbraw/zinc/25/83/34/346258334.db2.gz BPDRAVHTIDNDFF-MRVPVSSYSA-N 0 0 187.239 0.075 20 30 ACEDRN C=CCNC(=O)NCCCC#N 308132679 346258343 /nfs/dbraw/zinc/25/83/43/346258343.db2.gz YKGPLVVMSRJDHX-UHFFFAOYSA-N 0 0 167.212 0.775 20 30 ACEDRN N#Cc1cc(SCCCO)ncn1 308132500 346258492 /nfs/dbraw/zinc/25/84/92/346258492.db2.gz FYGZRWUUPZSIMR-UHFFFAOYSA-N 0 0 195.247 0.823 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](C)C1CC1 308131784 346258504 /nfs/dbraw/zinc/25/85/04/346258504.db2.gz BJLZOJNPRXPALL-VXNVDRBHSA-N 0 0 183.251 0.696 20 30 ACEDRN C=CCNC(=O)C(C)(C)NC(C)=O 308129858 346258517 /nfs/dbraw/zinc/25/85/17/346258517.db2.gz AGORKCIPSNWAFN-UHFFFAOYSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CC[C@H](C)NS(=O)(=O)N(C)C 308133565 346258822 /nfs/dbraw/zinc/25/88/22/346258822.db2.gz YXUJHRZSCZLDER-ZETCQYMHSA-N 0 0 192.284 0.347 20 30 ACEDRN CC(C)OCC(=O)NC1(C#N)CC1 308133496 346258826 /nfs/dbraw/zinc/25/88/26/346258826.db2.gz CNDMEJBPSSTORM-UHFFFAOYSA-N 0 0 182.223 0.584 20 30 ACEDRN CC(C)(CCC#N)CNC(=O)CO 308134824 346258972 /nfs/dbraw/zinc/25/89/72/346258972.db2.gz DNIMMXMXRVESFE-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N[C@@H](C)CC#N 308139866 346259911 /nfs/dbraw/zinc/25/99/11/346259911.db2.gz HSIJVMHBQMWGRV-JGVFFNPUSA-N 0 0 184.239 0.422 20 30 ACEDRN CC(C)OC[C@H](CO)N(C)CC#N 308140469 346260066 /nfs/dbraw/zinc/26/00/66/346260066.db2.gz ICKHQFFSXXIMIB-VIFPVBQESA-N 0 0 186.255 0.228 20 30 ACEDRN CC(C)[C@](C)(O)CNC(=O)CC#N 308140945 346260069 /nfs/dbraw/zinc/26/00/69/346260069.db2.gz IOLHSMIUAQNYMT-SECBINFHSA-N 0 0 184.239 0.423 20 30 ACEDRN C=CCOCC(=O)NC(C)(C)C#N 308141953 346260176 /nfs/dbraw/zinc/26/01/76/346260176.db2.gz JEXUGFQCOYKDFE-UHFFFAOYSA-N 0 0 182.223 0.607 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N[C@H](C)CC#N 308139865 346260177 /nfs/dbraw/zinc/26/01/77/346260177.db2.gz HSIJVMHBQMWGRV-HTQZYQBOSA-N 0 0 184.239 0.422 20 30 ACEDRN CC(C)[C@@](C)(O)CNC(=O)CC#N 308140946 346260330 /nfs/dbraw/zinc/26/03/30/346260330.db2.gz IOLHSMIUAQNYMT-VIFPVBQESA-N 0 0 184.239 0.423 20 30 ACEDRN CC(C)OC[C@@H](CO)N(C)CC#N 308140467 346260351 /nfs/dbraw/zinc/26/03/51/346260351.db2.gz ICKHQFFSXXIMIB-SECBINFHSA-N 0 0 186.255 0.228 20 30 ACEDRN CC[C@H](NCCCC#N)C(=O)OC 308142796 346260558 /nfs/dbraw/zinc/26/05/58/346260558.db2.gz MFVXJVYHBBFPFN-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN COCC(C)(C)CNC(=O)CC#N 308145487 346260568 /nfs/dbraw/zinc/26/05/68/346260568.db2.gz NPSZFILKMZQAIC-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC(C)(C)O 308142954 346260605 /nfs/dbraw/zinc/26/06/05/346260605.db2.gz JVODXGVXLMSHAB-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CC(C)(C)N(CCC#N)CC(N)=O 308144925 346260693 /nfs/dbraw/zinc/26/06/93/346260693.db2.gz LEBYCTBMQBOHAL-UHFFFAOYSA-N 0 0 183.255 0.486 20 30 ACEDRN C[C@@H](CC#N)NCc1cncn1C 308144724 346260776 /nfs/dbraw/zinc/26/07/76/346260776.db2.gz KYDYIQGOIUKIES-QMMMGPOBSA-N 0 0 178.239 0.812 20 30 ACEDRN CC[C@@H](NCCCC#N)C(=O)OC 308142795 346260795 /nfs/dbraw/zinc/26/07/95/346260795.db2.gz MFVXJVYHBBFPFN-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN N#Cc1nccc(SCCCO)n1 308144386 346260800 /nfs/dbraw/zinc/26/08/00/346260800.db2.gz WRPYHZFYAORHKO-UHFFFAOYSA-N 0 0 195.247 0.823 20 30 ACEDRN Cc1[nH]cnc1C=NNC1CC1 308144077 346260804 /nfs/dbraw/zinc/26/08/04/346260804.db2.gz JAMNUUZNQZYCPP-UHFFFAOYSA-N 0 0 164.212 0.804 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC(C)(C)O 308142955 346260928 /nfs/dbraw/zinc/26/09/28/346260928.db2.gz JVODXGVXLMSHAB-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](CC#N)NCc1cncn1C 308144721 346260952 /nfs/dbraw/zinc/26/09/52/346260952.db2.gz KYDYIQGOIUKIES-MRVPVSSYSA-N 0 0 178.239 0.812 20 30 ACEDRN C[C@H](O)C(=O)NCCCCC#N 308143553 346260993 /nfs/dbraw/zinc/26/09/93/346260993.db2.gz ISBUHCSDDMTRLH-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN CC(C)OC(=O)[C@H](C)N(C)CC#N 308147024 346261396 /nfs/dbraw/zinc/26/13/96/346261396.db2.gz MEMVCXAFNBXICR-QMMMGPOBSA-N 0 0 184.239 0.782 20 30 ACEDRN CC(C)OC(=O)[C@@H](C)N(C)CC#N 308147023 346261412 /nfs/dbraw/zinc/26/14/12/346261412.db2.gz MEMVCXAFNBXICR-MRVPVSSYSA-N 0 0 184.239 0.782 20 30 ACEDRN C=CCOCC(=O)N(C)CC 308147981 346261443 /nfs/dbraw/zinc/26/14/43/346261443.db2.gz LHEYJTCSEMOXIC-UHFFFAOYSA-N 0 0 157.213 0.667 20 30 ACEDRN CC(C)OC(=O)CCN(C)CC#N 308149810 346261929 /nfs/dbraw/zinc/26/19/29/346261929.db2.gz NQGDMYDHEXMOGZ-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H](O)C(C)C 308152706 346262379 /nfs/dbraw/zinc/26/23/79/346262379.db2.gz ACBKRCSORPFTBH-QMMMGPOBSA-N 0 0 184.239 0.375 20 30 ACEDRN C=CCOCC(=O)N(C)CC#N 308152452 346262414 /nfs/dbraw/zinc/26/24/14/346262414.db2.gz NGVOAYPAUSFQGV-UHFFFAOYSA-N 0 0 168.196 0.171 20 30 ACEDRN CCN(CC#N)C(=O)[C@H](O)C(C)C 308152705 346262638 /nfs/dbraw/zinc/26/26/38/346262638.db2.gz ACBKRCSORPFTBH-MRVPVSSYSA-N 0 0 184.239 0.375 20 30 ACEDRN C=CCN(C)CC(=O)NC1CC1 308154885 346262861 /nfs/dbraw/zinc/26/28/61/346262861.db2.gz OJGVYHCWCLZUIM-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN CC(C)(O)CNC(=O)CCCC#N 308155560 346262945 /nfs/dbraw/zinc/26/29/45/346262945.db2.gz QXXOMPFZRZFLQS-UHFFFAOYSA-N 0 0 184.239 0.567 20 30 ACEDRN CC(C)(CO)NC(=O)CCCC#N 308156734 346263117 /nfs/dbraw/zinc/26/31/17/346263117.db2.gz RUTNDLFLNCLVGV-UHFFFAOYSA-N 0 0 184.239 0.567 20 30 ACEDRN CC(C)(O)C(=O)NCCCCC#N 308155805 346263022 /nfs/dbraw/zinc/26/30/22/346263022.db2.gz REUUUTWEMDBRRQ-UHFFFAOYSA-N 0 0 184.239 0.567 20 30 ACEDRN C=CCOCC(=O)NCCSC 308157317 346263411 /nfs/dbraw/zinc/26/34/11/346263411.db2.gz PMBDOAVJESXWQH-UHFFFAOYSA-N 0 0 189.280 0.668 20 30 ACEDRN C[C@@H](C#N)NC(=O)COC(F)F 308161485 346263961 /nfs/dbraw/zinc/26/39/61/346263961.db2.gz RLJDKSSFDZLQKA-BYPYZUCNSA-N 0 0 178.138 0.254 20 30 ACEDRN C=CCNS(=O)(=O)[C@H](C)COC 308163680 346264477 /nfs/dbraw/zinc/26/44/77/346264477.db2.gz SUNDRIBTNMQWKK-SSDOTTSWSA-N 0 0 193.268 0.127 20 30 ACEDRN CC(C)(C)[C@@H](CO)NC(=O)CC#N 308165198 346264553 /nfs/dbraw/zinc/26/45/53/346264553.db2.gz XFZXYZNMKDEBOE-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CC(C)N(CCC#N)C(=O)[C@@H](C)O 308164381 346264696 /nfs/dbraw/zinc/26/46/96/346264696.db2.gz WRZJOWQZWKUUFQ-MRVPVSSYSA-N 0 0 184.239 0.518 20 30 ACEDRN C=CCNS(=O)(=O)[C@@H](C)COC 308163681 346264760 /nfs/dbraw/zinc/26/47/60/346264760.db2.gz SUNDRIBTNMQWKK-ZETCQYMHSA-N 0 0 193.268 0.127 20 30 ACEDRN C[C@H](CO)N(C)CC1(C#N)CC1 308163682 346264791 /nfs/dbraw/zinc/26/47/91/346264791.db2.gz SUPKTUYFSKQIPE-MRVPVSSYSA-N 0 0 168.240 0.603 20 30 ACEDRN CC(C)(C#N)NC(=O)COC(F)F 308167039 346265377 /nfs/dbraw/zinc/26/53/77/346265377.db2.gz YAVXPXBNNZGFHJ-UHFFFAOYSA-N 0 0 192.165 0.644 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](C)C(C)C 308167067 346265380 /nfs/dbraw/zinc/26/53/80/346265380.db2.gz YCJCPEQBLGOOKM-DTWKUNHWSA-N 0 0 185.267 0.942 20 30 ACEDRN COCC#CCSCC(=O)OC 308169775 346265391 /nfs/dbraw/zinc/26/53/91/346265391.db2.gz WDPQYJZNCJGDFS-UHFFFAOYSA-N 0 0 188.248 0.542 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](C)C(C)C 308167069 346265504 /nfs/dbraw/zinc/26/55/04/346265504.db2.gz YCJCPEQBLGOOKM-RKDXNWHRSA-N 0 0 185.267 0.942 20 30 ACEDRN CN(CC#N)C(=O)COC(F)F 308168842 346265541 /nfs/dbraw/zinc/26/55/41/346265541.db2.gz VRENEAHHKAJDHG-UHFFFAOYSA-N 0 0 178.138 0.208 20 30 ACEDRN C=CCCC(=O)NCCNC(C)=O 308171471 346265928 /nfs/dbraw/zinc/26/59/28/346265928.db2.gz ZQHBHUAHTGAMMN-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN CC[C@H](O)CNC(=O)CCCC#N 308172342 346266026 /nfs/dbraw/zinc/26/60/26/346266026.db2.gz BTGTUUNJDXIAMI-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN C=CCNC(=O)[C@H](O)CCSC 308177003 346267029 /nfs/dbraw/zinc/26/70/29/346267029.db2.gz ZTVYJWUCIINIRS-SSDOTTSWSA-N 0 0 189.280 0.403 20 30 ACEDRN C[C@H](CCO)NC(=O)CCCC#N 308185995 346267266 /nfs/dbraw/zinc/26/72/66/346267266.db2.gz JAWIQGIIURNOMP-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN C=CCNC(=O)[C@@H](O)CCSC 308177004 346267236 /nfs/dbraw/zinc/26/72/36/346267236.db2.gz ZTVYJWUCIINIRS-ZETCQYMHSA-N 0 0 189.280 0.403 20 30 ACEDRN CCN(CC#N)C[C@@H]1CCC(=O)N1 308186154 346267368 /nfs/dbraw/zinc/26/73/68/346267368.db2.gz JXCFVQJHZVGXNU-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN N#Cc1cncnc1SCCCO 308187334 346267731 /nfs/dbraw/zinc/26/77/31/346267731.db2.gz GPQSRZDEWULVLL-UHFFFAOYSA-N 0 0 195.247 0.823 20 30 ACEDRN N#CCCCC(=O)N[C@@H]1CCOC1 308189957 346267794 /nfs/dbraw/zinc/26/77/94/346267794.db2.gz MZNZOLLZLSSFSQ-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN CCOCCNC(=O)CCCC#N 308189412 346267798 /nfs/dbraw/zinc/26/77/98/346267798.db2.gz MGXSDHIVYJHQEF-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN N#CCCCC(=O)N[C@H]1CCOC1 308189959 346267802 /nfs/dbraw/zinc/26/78/02/346267802.db2.gz MZNZOLLZLSSFSQ-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN C=CCCNC(=O)c1cn(C)nn1 308195649 346268416 /nfs/dbraw/zinc/26/84/16/346268416.db2.gz QSGBENMVEZNKQJ-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN N#CCCCC(=O)NC1(C#N)CC1 308194814 346268491 /nfs/dbraw/zinc/26/84/91/346268491.db2.gz RINUMLWDLXAEGY-UHFFFAOYSA-N 0 0 177.207 0.853 20 30 ACEDRN N#CCSCC(=O)NCC(F)F 308197125 346268531 /nfs/dbraw/zinc/26/85/31/346268531.db2.gz UDFPHGGFBLMAAO-UHFFFAOYSA-N 0 0 194.206 0.624 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1=CCCC1 308202057 346268902 /nfs/dbraw/zinc/26/89/02/346268902.db2.gz ZDSLQRFMWKGBJN-SECBINFHSA-N 0 0 181.235 0.760 20 30 ACEDRN C=CCNC(=O)N(C)CCCOC 308199893 346268967 /nfs/dbraw/zinc/26/89/67/346268967.db2.gz WZAWNJHOVGINGE-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN O=C1CCCN1N=Cc1c[nH]cn1 308202106 346269062 /nfs/dbraw/zinc/26/90/62/346269062.db2.gz ZICYSLKYHCVHGB-UHFFFAOYSA-N 0 0 178.195 0.366 20 30 ACEDRN CCOCCOCCN(C)CC#N 308199677 346269193 /nfs/dbraw/zinc/26/91/93/346269193.db2.gz WULVVWDUIAYACE-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN N#CCCCNC(=O)c1cnc[nH]1 308198880 346269201 /nfs/dbraw/zinc/26/92/01/346269201.db2.gz WBHXXPPYQPTPGT-UHFFFAOYSA-N 0 0 178.195 0.443 20 30 ACEDRN N#CCCCNC(=O)c1cocn1 308198869 346269202 /nfs/dbraw/zinc/26/92/02/346269202.db2.gz WASNGTLPLPUXIY-UHFFFAOYSA-N 0 0 179.179 0.708 20 30 ACEDRN CO[C@H](C)CN(C)C(=O)[C@H](C)C#N 308208973 346269542 /nfs/dbraw/zinc/26/95/42/346269542.db2.gz KAIPOVRTBMYPRV-HTQZYQBOSA-N 0 0 184.239 0.639 20 30 ACEDRN CO[C@@H](C)CN(C)C(=O)[C@H](C)C#N 308208975 346269600 /nfs/dbraw/zinc/26/96/00/346269600.db2.gz KAIPOVRTBMYPRV-SFYZADRCSA-N 0 0 184.239 0.639 20 30 ACEDRN CCNC(=O)CN(CC#N)C1CC1 308207877 346269695 /nfs/dbraw/zinc/26/96/95/346269695.db2.gz DMCHVTIHTQDYFG-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN CC[C@H](C#N)NC(=O)C(C)(C)CO 308207511 346269742 /nfs/dbraw/zinc/26/97/42/346269742.db2.gz DETJOSUXPIEWJW-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CO[C@H](C)CN(C)C(=O)[C@@H](C)C#N 308208974 346269759 /nfs/dbraw/zinc/26/97/59/346269759.db2.gz KAIPOVRTBMYPRV-JGVFFNPUSA-N 0 0 184.239 0.639 20 30 ACEDRN CO[C@@H](C)CN(C)C(=O)[C@@H](C)C#N 308208976 346269801 /nfs/dbraw/zinc/26/98/01/346269801.db2.gz KAIPOVRTBMYPRV-YUMQZZPRSA-N 0 0 184.239 0.639 20 30 ACEDRN CCC(CC)(NCC#N)C(=O)OC 308208426 346269928 /nfs/dbraw/zinc/26/99/28/346269928.db2.gz DUPNBBPOHGWOCO-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](OC)C(=O)NCCCC#N 308210321 346270071 /nfs/dbraw/zinc/27/00/71/346270071.db2.gz GBQFWRSTGJHMBA-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCCCOCC(=O)N[C@@H](C)C#N 308210737 346270109 /nfs/dbraw/zinc/27/01/09/346270109.db2.gz GHVHVXPIMFMOAR-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)COC(F)F 308212723 346270351 /nfs/dbraw/zinc/27/03/51/346270351.db2.gz HHZUQHVMYBGOSE-RXMQYKEDSA-N 0 0 192.165 0.644 20 30 ACEDRN CC[C@H](OC)C(=O)NCCCC#N 308210322 346270446 /nfs/dbraw/zinc/27/04/46/346270446.db2.gz GBQFWRSTGJHMBA-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)COC(F)F 308212724 346270465 /nfs/dbraw/zinc/27/04/65/346270465.db2.gz HHZUQHVMYBGOSE-YFKPBYRVSA-N 0 0 192.165 0.644 20 30 ACEDRN C=CCNC(=O)N[C@@H](CC)COC 308211066 346270481 /nfs/dbraw/zinc/27/04/81/346270481.db2.gz GLQCTACGCQEQPE-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CC[C@H](C)OCC(=O)N[C@@H](C)C#N 308211655 346270505 /nfs/dbraw/zinc/27/05/05/346270505.db2.gz GSRCPVBSCMGQGK-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](C)OCC(=O)N[C@@H](C)C#N 308211639 346270513 /nfs/dbraw/zinc/27/05/13/346270513.db2.gz GSRCPVBSCMGQGK-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CCNC(=O)N[C@H](CC)COC 308211065 346270556 /nfs/dbraw/zinc/27/05/56/346270556.db2.gz GLQCTACGCQEQPE-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN CC[C@H](OC)C(=O)N[C@H](C)CC#N 308218963 346270894 /nfs/dbraw/zinc/27/08/94/346270894.db2.gz KHTDWZGTACIIJQ-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@@H](C(=O)N[C@@H](C)C#N)C1CC1 308218293 346271025 /nfs/dbraw/zinc/27/10/25/346271025.db2.gz BBZLPYAKTHMJML-POYBYMJQSA-N 0 0 182.223 0.440 20 30 ACEDRN CC[C@H](OC)C(=O)N[C@@H](C)CC#N 308218965 346271141 /nfs/dbraw/zinc/27/11/41/346271141.db2.gz KHTDWZGTACIIJQ-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CCN(CCC#N)CC(=O)NC 308217452 346271143 /nfs/dbraw/zinc/27/11/43/346271143.db2.gz JWYBEDJKVBFPCV-UHFFFAOYSA-N 0 0 181.239 0.134 20 30 ACEDRN CC[C@@H](OC)C(=O)N[C@@H](C)CC#N 308218960 346271177 /nfs/dbraw/zinc/27/11/77/346271177.db2.gz KHTDWZGTACIIJQ-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CO[C@H](C(=O)N[C@@H](C)C#N)C1CC1 308218298 346271191 /nfs/dbraw/zinc/27/11/91/346271191.db2.gz BBZLPYAKTHMJML-XPUUQOCRSA-N 0 0 182.223 0.440 20 30 ACEDRN CC[C@@H](OC)C(=O)N[C@H](C)CC#N 308218957 346271211 /nfs/dbraw/zinc/27/12/11/346271211.db2.gz KHTDWZGTACIIJQ-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CN(CCC#N)CC(=O)N1CCC1 308220842 346271621 /nfs/dbraw/zinc/27/16/21/346271621.db2.gz CHGWCRRLSHZUMI-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN COCC[C@@]1(NCC#N)CCOC1 308221946 346271773 /nfs/dbraw/zinc/27/17/73/346271773.db2.gz CYERXGUXLUQXQO-SECBINFHSA-N 0 0 184.239 0.295 20 30 ACEDRN CC[C@H](C)OCC(=O)N(C)CC#N 308219088 346271841 /nfs/dbraw/zinc/27/18/41/346271841.db2.gz KLFSSBBOUUFLPZ-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN COCC[C@]1(NCC#N)CCOC1 308221947 346271884 /nfs/dbraw/zinc/27/18/84/346271884.db2.gz CYERXGUXLUQXQO-VIFPVBQESA-N 0 0 184.239 0.295 20 30 ACEDRN CC[C@@H](C)OCC(=O)N(C)CC#N 308219087 346271915 /nfs/dbraw/zinc/27/19/15/346271915.db2.gz KLFSSBBOUUFLPZ-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](CC)OC 308223414 346272180 /nfs/dbraw/zinc/27/21/80/346272180.db2.gz MEIVQYYUEXUBCX-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C[C@H](CF)NC(=O)NCCCC#N 308224780 346272176 /nfs/dbraw/zinc/27/21/76/346272176.db2.gz DLINHIPWXPDIHX-SSDOTTSWSA-N 0 0 187.218 0.947 20 30 ACEDRN C[C@H](C(=O)N(C)CCC#N)[NH+](C)C 308227426 346272263 /nfs/dbraw/zinc/27/22/63/346272263.db2.gz FGPCANPLPJVHSZ-MRVPVSSYSA-N 0 0 183.255 0.309 20 30 ACEDRN C[C@@H](C(=O)N(C)CCC#N)[NH+](C)C 308227427 346272472 /nfs/dbraw/zinc/27/24/72/346272472.db2.gz FGPCANPLPJVHSZ-QMMMGPOBSA-N 0 0 183.255 0.309 20 30 ACEDRN C[C@@H](CF)NC(=O)NCCCC#N 308224781 346272611 /nfs/dbraw/zinc/27/26/11/346272611.db2.gz DLINHIPWXPDIHX-ZETCQYMHSA-N 0 0 187.218 0.947 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](CC)OC 308223412 346272645 /nfs/dbraw/zinc/27/26/45/346272645.db2.gz MEIVQYYUEXUBCX-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN CC(=Nn1cnnc1)c1cc[nH]n1 308228790 346272786 /nfs/dbraw/zinc/27/27/86/346272786.db2.gz FWOIPGGVVBWDDI-UHFFFAOYSA-N 0 0 176.183 0.274 20 30 ACEDRN CCN(CC#N)CC(=O)N1CCC1 308232991 346272815 /nfs/dbraw/zinc/27/28/15/346272815.db2.gz PPYWLDOUXZWCAG-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN CC[C@H](CO)NC(=O)CCCC#N 308238556 346273602 /nfs/dbraw/zinc/27/36/02/346273602.db2.gz RRMIOTHPTWYJMX-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN CCCCO[C@@H](C)C(=O)NCC#N 308237143 346273661 /nfs/dbraw/zinc/27/36/61/346273661.db2.gz REWSRFQWTFQGOK-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CCN(C)C(=O)NCC1(C#N)CC1 308240373 346273713 /nfs/dbraw/zinc/27/37/13/346273713.db2.gz SMAQUKHZWFYQRS-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN CC[C@@H](CO)NC(=O)CCCC#N 308238558 346273822 /nfs/dbraw/zinc/27/38/22/346273822.db2.gz RRMIOTHPTWYJMX-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN CCCCO[C@H](C)C(=O)NCC#N 308237141 346273930 /nfs/dbraw/zinc/27/39/30/346273930.db2.gz REWSRFQWTFQGOK-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C#N)CC 308246971 346274509 /nfs/dbraw/zinc/27/45/09/346274509.db2.gz WVRXKNSTLCDNEV-MRVPVSSYSA-N 0 0 182.223 0.607 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](CC)OC 308245548 346274496 /nfs/dbraw/zinc/27/44/96/346274496.db2.gz VJZNIPWSGWBZBP-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](CC)OC 308245551 346274554 /nfs/dbraw/zinc/27/45/54/346274554.db2.gz VJZNIPWSGWBZBP-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](OC)C(=O)N[C@@H](C#N)CC 308245550 346274737 /nfs/dbraw/zinc/27/47/37/346274737.db2.gz VJZNIPWSGWBZBP-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](CC)OC 308245547 346274753 /nfs/dbraw/zinc/27/47/53/346274753.db2.gz VJZNIPWSGWBZBP-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](O)C(C)C 308247824 346275136 /nfs/dbraw/zinc/27/51/36/346275136.db2.gz YGKPULDSYOQTLG-JGVFFNPUSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](O)C(C)C 308247823 346275210 /nfs/dbraw/zinc/27/52/10/346275210.db2.gz YGKPULDSYOQTLG-HTQZYQBOSA-N 0 0 184.239 0.422 20 30 ACEDRN CCN(CC#N)C(=O)c1c[nH]cn1 308248271 346275446 /nfs/dbraw/zinc/27/54/46/346275446.db2.gz ZCPDHWQZMLXQNR-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CC#CCNC(=O)NCCCC#N 308248948 346275452 /nfs/dbraw/zinc/27/54/52/346275452.db2.gz DIZSLGJSPDUSIW-UHFFFAOYSA-N 0 0 179.223 0.613 20 30 ACEDRN N#CCNC(=O)CCn1cccc1 308248025 346275531 /nfs/dbraw/zinc/27/55/31/346275531.db2.gz YRJCATPDUHGIQV-UHFFFAOYSA-N 0 0 177.207 0.518 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@H]1C(=O)OC 308250879 346276103 /nfs/dbraw/zinc/27/61/03/346276103.db2.gz BOPVLQZTBGLLDU-NKWVEPMBSA-N 0 0 183.207 0.098 20 30 ACEDRN CC[C@H](OC)C(=O)NC(C)(C)C#N 308251436 346276130 /nfs/dbraw/zinc/27/61/30/346276130.db2.gz BJGNGMLFNFQLQK-ZETCQYMHSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](OC)C(=O)NC(C)(C)C#N 308251435 346276149 /nfs/dbraw/zinc/27/61/49/346276149.db2.gz BJGNGMLFNFQLQK-SSDOTTSWSA-N 0 0 184.239 0.830 20 30 ACEDRN C[C@H](C#N)CNC(=O)COC(F)F 308252100 346276600 /nfs/dbraw/zinc/27/66/00/346276600.db2.gz IAQWBWKEGONNPG-RXMQYKEDSA-N 0 0 192.165 0.501 20 30 ACEDRN C[C@@H](C#N)CNC(=O)COC(F)F 308252101 346276758 /nfs/dbraw/zinc/27/67/58/346276758.db2.gz IAQWBWKEGONNPG-YFKPBYRVSA-N 0 0 192.165 0.501 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCCOC 308252563 346276850 /nfs/dbraw/zinc/27/68/50/346276850.db2.gz GLRSBEMPTGPJDH-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN COCCC(=O)NCC1(C#N)CC1 308252615 346276880 /nfs/dbraw/zinc/27/68/80/346276880.db2.gz GPNDWAHUPYZKLG-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C[C@@H](CCO)NC(=O)CCCC#N 308253528 346276891 /nfs/dbraw/zinc/27/68/91/346276891.db2.gz JAWIQGIIURNOMP-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN CO[C@@H](C(=O)N(C)CC#N)C1CC1 308256753 346277419 /nfs/dbraw/zinc/27/74/19/346277419.db2.gz JWOQBJVBOYQLRQ-MRVPVSSYSA-N 0 0 182.223 0.393 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CNC(C)=O 308254567 346277459 /nfs/dbraw/zinc/27/74/59/346277459.db2.gz JTAAVBXQGPUKMU-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN COC[C@@H]1CCCN1C(=O)CC#N 308254960 346277462 /nfs/dbraw/zinc/27/74/62/346277462.db2.gz IMUMIPFXBVCPLU-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CO[C@H](C(=O)N(C)CC#N)C1CC1 308256756 346277465 /nfs/dbraw/zinc/27/74/65/346277465.db2.gz JWOQBJVBOYQLRQ-QMMMGPOBSA-N 0 0 182.223 0.393 20 30 ACEDRN C=CC[C@H](C)NC(=O)CNC(C)=O 308254568 346277496 /nfs/dbraw/zinc/27/74/96/346277496.db2.gz JTAAVBXQGPUKMU-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN COCCC(C)(C)NC(=O)CC#N 308256414 346277525 /nfs/dbraw/zinc/27/75/25/346277525.db2.gz JTUYWDKWPLKWJS-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN C=CCCC(=O)NCCC(=O)NC 308256466 346277529 /nfs/dbraw/zinc/27/75/29/346277529.db2.gz JVQMRNBYTPWMJH-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN CC(C)(C#N)C(=O)NCCCC#N 308255519 346277539 /nfs/dbraw/zinc/27/75/39/346277539.db2.gz KIYATBBVSBJKNN-UHFFFAOYSA-N 0 0 179.223 0.956 20 30 ACEDRN C=CCOCC(=O)N1CCOCC1 308257929 346277548 /nfs/dbraw/zinc/27/75/48/346277548.db2.gz KUDODSRCJFXZFP-UHFFFAOYSA-N 0 0 185.223 0.048 20 30 ACEDRN C#CCN(C)CC(=O)OC(C)(C)C 308255650 346277603 /nfs/dbraw/zinc/27/76/03/346277603.db2.gz IZWDCIHJHOVGIQ-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN COCCC1(C(=O)NCC#N)CC1 308260747 346278153 /nfs/dbraw/zinc/27/81/53/346278153.db2.gz MHWIMNNZYQQLCV-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C=CCOCC(=O)NC1(C#N)CC1 308258427 346278182 /nfs/dbraw/zinc/27/81/82/346278182.db2.gz LCQJAEFPYQZUFB-UHFFFAOYSA-N 0 0 180.207 0.361 20 30 ACEDRN COC[C@@H](C)[C@H](C)C(=O)NCC#N 308259855 346278232 /nfs/dbraw/zinc/27/82/32/346278232.db2.gz LZQPEACQSKXUKX-SFYZADRCSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@H](C)[C@@H](C)C(=O)NCC#N 308259854 346278279 /nfs/dbraw/zinc/27/82/79/346278279.db2.gz LZQPEACQSKXUKX-JGVFFNPUSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@H](C)[C@H](C)C(=O)NCC#N 308259856 346278284 /nfs/dbraw/zinc/27/82/84/346278284.db2.gz LZQPEACQSKXUKX-YUMQZZPRSA-N 0 0 184.239 0.545 20 30 ACEDRN COC[C@@H](C)[C@@H](C)C(=O)NCC#N 308259853 346278346 /nfs/dbraw/zinc/27/83/46/346278346.db2.gz LZQPEACQSKXUKX-HTQZYQBOSA-N 0 0 184.239 0.545 20 30 ACEDRN C=CCCC(=O)N[C@H](C)CC(N)=O 308263891 346278598 /nfs/dbraw/zinc/27/85/98/346278598.db2.gz OSNVZNAKYYTUSS-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)CC(N)=O 308263893 346278707 /nfs/dbraw/zinc/27/87/07/346278707.db2.gz OSNVZNAKYYTUSS-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN CN(CCC#N)Cc1ccnn1C 308263238 346278713 /nfs/dbraw/zinc/27/87/13/346278713.db2.gz NTQMQWZFQOWVPD-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN CC(C)C[C@H](C#N)NC(=O)[C@@H](C)O 308265581 346278743 /nfs/dbraw/zinc/27/87/43/346278743.db2.gz PQAWXVUINUPHJA-HTQZYQBOSA-N 0 0 184.239 0.422 20 30 ACEDRN CC(C)C[C@@H](C#N)NC(=O)[C@@H](C)O 308265582 346278975 /nfs/dbraw/zinc/27/89/75/346278975.db2.gz PQAWXVUINUPHJA-SFYZADRCSA-N 0 0 184.239 0.422 20 30 ACEDRN C=CCCOCC(=O)N(C)CCO 308265261 346278999 /nfs/dbraw/zinc/27/89/99/346278999.db2.gz OZBYTISODAFVDH-UHFFFAOYSA-N 0 0 187.239 0.030 20 30 ACEDRN C=CCCC(=O)N(C)CC(=O)NC 308268086 346279306 /nfs/dbraw/zinc/27/93/06/346279306.db2.gz QQSHTKZFDMNQEN-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C[C@H](O)CCN(C)CC1(C#N)CC1 308268914 346279370 /nfs/dbraw/zinc/27/93/70/346279370.db2.gz RANLIFZCJGKFPX-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN COCC(C)(C)C(=O)N[C@@H](C)C#N 308268978 346279461 /nfs/dbraw/zinc/27/94/61/346279461.db2.gz QZJMWIXZNJFREM-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@@H](O)CCN(C)CC1(C#N)CC1 308268913 346279522 /nfs/dbraw/zinc/27/95/22/346279522.db2.gz RANLIFZCJGKFPX-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@H](CO)NC(=O)CC(C)(C)C#N 308269637 346279548 /nfs/dbraw/zinc/27/95/48/346279548.db2.gz RJCFEPSEBSHYTM-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](CO)NC(=O)CC(C)(C)C#N 308269638 346279591 /nfs/dbraw/zinc/27/95/91/346279591.db2.gz RJCFEPSEBSHYTM-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)CC#N 308273825 346279980 /nfs/dbraw/zinc/27/99/80/346279980.db2.gz UKOABPKBUBUOGK-VIFPVBQESA-N 0 0 182.223 0.295 20 30 ACEDRN COC(C)(C)CN(C)C(=O)CC#N 308272881 346280058 /nfs/dbraw/zinc/28/00/58/346280058.db2.gz TXSXJRVNWQPMLV-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C)CC#N 308277999 346280153 /nfs/dbraw/zinc/28/01/53/346280153.db2.gz VWOWOUIIQBBZOA-QMMMGPOBSA-N 0 0 182.223 0.607 20 30 ACEDRN C=CCOCC(=O)N[C@H](C)CC#N 308277998 346280155 /nfs/dbraw/zinc/28/01/55/346280155.db2.gz VWOWOUIIQBBZOA-MRVPVSSYSA-N 0 0 182.223 0.607 20 30 ACEDRN CN(CC#N)C(=O)CCC(C)(C)O 308273701 346280199 /nfs/dbraw/zinc/28/01/99/346280199.db2.gz UJNGQSQOESRVTB-UHFFFAOYSA-N 0 0 184.239 0.519 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCCCF 308277294 346280224 /nfs/dbraw/zinc/28/02/24/346280224.db2.gz VPNDLGNQGTVJNT-SSDOTTSWSA-N 0 0 187.218 0.805 20 30 ACEDRN C=C[C@H](Sc1cn[nH]n1)C(=O)OC 308274383 346280228 /nfs/dbraw/zinc/28/02/28/346280228.db2.gz UTYOTQMRZHERJP-YFKPBYRVSA-N 0 0 199.235 0.624 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCCCF 308277303 346280243 /nfs/dbraw/zinc/28/02/43/346280243.db2.gz VPNDLGNQGTVJNT-ZETCQYMHSA-N 0 0 187.218 0.805 20 30 ACEDRN COC(=O)CCN(CC#N)C1CC1 308274936 346280275 /nfs/dbraw/zinc/28/02/75/346280275.db2.gz VBKHXQVNEGUWQA-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)CC#N 308273824 346280335 /nfs/dbraw/zinc/28/03/35/346280335.db2.gz UKOABPKBUBUOGK-SECBINFHSA-N 0 0 182.223 0.295 20 30 ACEDRN CN(CCO)C(=O)CC(C)(C)C#N 308283273 346280590 /nfs/dbraw/zinc/28/05/90/346280590.db2.gz YVRXCSVSHJPSHL-UHFFFAOYSA-N 0 0 184.239 0.377 20 30 ACEDRN COC[C@H](C#N)N[C@H](C)[C@H](C)OC 308279329 346280598 /nfs/dbraw/zinc/28/05/98/346280598.db2.gz XBJGMVABPIRAKM-VGMNWLOBSA-N 0 0 186.255 0.538 20 30 ACEDRN C=CCCOCC(=O)NC[C@H](C)O 308281401 346280632 /nfs/dbraw/zinc/28/06/32/346280632.db2.gz XEJAAQMTLUNGMS-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN COC[C@@H](C#N)N[C@H](C)[C@H](C)OC 308279327 346280660 /nfs/dbraw/zinc/28/06/60/346280660.db2.gz XBJGMVABPIRAKM-HRDYMLBCSA-N 0 0 186.255 0.538 20 30 ACEDRN C=CCCOCC(=O)NC[C@@H](C)O 308281399 346280699 /nfs/dbraw/zinc/28/06/99/346280699.db2.gz XEJAAQMTLUNGMS-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N(C)CCC#N 308282220 346280713 /nfs/dbraw/zinc/28/07/13/346280713.db2.gz XKJDYDFXEBYFLY-MRVPVSSYSA-N 0 0 184.239 0.375 20 30 ACEDRN COC[C@@H](C#N)N[C@H](C)[C@@H](C)OC 308279328 346280734 /nfs/dbraw/zinc/28/07/34/346280734.db2.gz XBJGMVABPIRAKM-IWSPIJDZSA-N 0 0 186.255 0.538 20 30 ACEDRN COC[C@H](C#N)N[C@H](C)[C@@H](C)OC 308279326 346280747 /nfs/dbraw/zinc/28/07/47/346280747.db2.gz XBJGMVABPIRAKM-HLTSFMKQSA-N 0 0 186.255 0.538 20 30 ACEDRN CC(C)[C@H](O)C(=O)N(C)CCC#N 308282222 346280852 /nfs/dbraw/zinc/28/08/52/346280852.db2.gz XKJDYDFXEBYFLY-QMMMGPOBSA-N 0 0 184.239 0.375 20 30 ACEDRN C=CCOCC(=O)NC[C@@H](C)C#N 308280770 346280881 /nfs/dbraw/zinc/28/08/81/346280881.db2.gz WVVUPVQXCAXCFC-QMMMGPOBSA-N 0 0 182.223 0.465 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCC1CC1 308280854 346280890 /nfs/dbraw/zinc/28/08/90/346280890.db2.gz WYNRCWRNBJLHQL-ZETCQYMHSA-N 0 0 181.239 0.855 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCC1CC1 308280852 346280944 /nfs/dbraw/zinc/28/09/44/346280944.db2.gz WYNRCWRNBJLHQL-SSDOTTSWSA-N 0 0 181.239 0.855 20 30 ACEDRN C=CCOCC(=O)NC[C@H](C)C#N 308280767 346280961 /nfs/dbraw/zinc/28/09/61/346280961.db2.gz WVVUPVQXCAXCFC-MRVPVSSYSA-N 0 0 182.223 0.465 20 30 ACEDRN C[C@H](O)CCNC(=O)CCCC#N 308285928 346281286 /nfs/dbraw/zinc/28/12/86/346281286.db2.gz YZFXZOGAJMWCER-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN CCC[C@@H](O)CNC(=O)[C@@H](C)C#N 308285934 346281315 /nfs/dbraw/zinc/28/13/15/346281315.db2.gz DJVGSFKTOCHWBQ-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CCC[C@H](O)CNC(=O)[C@H](C)C#N 308285937 346281354 /nfs/dbraw/zinc/28/13/54/346281354.db2.gz DJVGSFKTOCHWBQ-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CCCOCC(=O)NC1(C#N)CC1 308285265 346281395 /nfs/dbraw/zinc/28/13/95/346281395.db2.gz BPUDQSUQCVWAFB-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN CCC[C@H](O)CNC(=O)[C@@H](C)C#N 308285940 346281622 /nfs/dbraw/zinc/28/16/22/346281622.db2.gz DJVGSFKTOCHWBQ-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CCC[C@@H](O)CNC(=O)[C@H](C)C#N 308285932 346281646 /nfs/dbraw/zinc/28/16/46/346281646.db2.gz DJVGSFKTOCHWBQ-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CN(CCC(N)=O)CC1(C#N)CC1 308285739 346281657 /nfs/dbraw/zinc/28/16/57/346281657.db2.gz AVHMRYVZLLATAJ-UHFFFAOYSA-N 0 0 181.239 0.097 20 30 ACEDRN CCOCCC(=O)NC1(C#N)CC1 308288582 346282090 /nfs/dbraw/zinc/28/20/90/346282090.db2.gz CDAAGEBMBYGEMW-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC(C)(F)F 308287758 346282124 /nfs/dbraw/zinc/28/21/24/346282124.db2.gz ZUSRZFKMYLCKSG-ZCFIWIBFSA-N 0 0 193.193 0.695 20 30 ACEDRN C[C@H]1COC(=O)C1=NNCC(F)F 308291015 346282553 /nfs/dbraw/zinc/28/25/53/346282553.db2.gz HBWOBEVZSBMZTO-BYPYZUCNSA-N 0 0 192.165 0.390 20 30 ACEDRN CC[C@@](C)(CO)NC(=O)[C@@H](C)C#N 308291423 346282567 /nfs/dbraw/zinc/28/25/67/346282567.db2.gz HIXALBULDFAHPM-CBAPKCEASA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H]1COC(=O)C1=NNCC(F)F 308291016 346282573 /nfs/dbraw/zinc/28/25/73/346282573.db2.gz HBWOBEVZSBMZTO-SCSAIBSYSA-N 0 0 192.165 0.390 20 30 ACEDRN CC[C@](C)(CO)NC(=O)[C@@H](C)C#N 308291424 346282616 /nfs/dbraw/zinc/28/26/16/346282616.db2.gz HIXALBULDFAHPM-IONNQARKSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CSCC#N 308289664 346282686 /nfs/dbraw/zinc/28/26/86/346282686.db2.gz DABQOXRRZKXBSL-ZETCQYMHSA-N 0 0 197.263 0.662 20 30 ACEDRN CC[C@](C)(CO)NC(=O)[C@H](C)C#N 308291425 346282775 /nfs/dbraw/zinc/28/27/75/346282775.db2.gz HIXALBULDFAHPM-VXNVDRBHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(CO)NC(=O)[C@H](C)C#N 308291422 346282872 /nfs/dbraw/zinc/28/28/72/346282872.db2.gz HIXALBULDFAHPM-APPZFPTMSA-N 0 0 184.239 0.423 20 30 ACEDRN CC1(C=NN2C(=O)CNC2=O)CC1 308289440 346282913 /nfs/dbraw/zinc/28/29/13/346282913.db2.gz GFWYJMRCHATKDM-UHFFFAOYSA-N 0 0 181.195 0.324 20 30 ACEDRN C=CCN(CCC#N)[C@H](C)C(N)=O 308292762 346283248 /nfs/dbraw/zinc/28/32/48/346283248.db2.gz MVXARVLRCYFODC-MRVPVSSYSA-N 0 0 181.239 0.262 20 30 ACEDRN C=CCN(CCC#N)[C@@H](C)C(N)=O 308292763 346283466 /nfs/dbraw/zinc/28/34/66/346283466.db2.gz MVXARVLRCYFODC-QMMMGPOBSA-N 0 0 181.239 0.262 20 30 ACEDRN COC(=O)C1(NCC#N)CCCC1 308300502 346283996 /nfs/dbraw/zinc/28/39/96/346283996.db2.gz KERFMVPXEWRDCW-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC1(C)CC1 308297334 346284179 /nfs/dbraw/zinc/28/41/79/346284179.db2.gz KMEYTJYESHKYAS-MRVPVSSYSA-N 0 0 183.251 0.840 20 30 ACEDRN CC[C@H](C)N(CC#N)CC(=O)OC 308298699 346284271 /nfs/dbraw/zinc/28/42/71/346284271.db2.gz KYUVIAGHKUGXHB-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CC[C@@H](C)N(CC#N)CC(=O)OC 308298697 346284399 /nfs/dbraw/zinc/28/43/99/346284399.db2.gz KYUVIAGHKUGXHB-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CC#CCCN(C)[C@H](C)C(=O)OC 308300068 346284402 /nfs/dbraw/zinc/28/44/02/346284402.db2.gz JWYOYXVLUDUUJU-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CC[C@@H](C)[C@@H](O)CNC(=O)CC#N 308303798 346284852 /nfs/dbraw/zinc/28/48/52/346284852.db2.gz NFWIHUAVRJTIRZ-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](C)[C@H](O)CNC(=O)CC#N 308303796 346284895 /nfs/dbraw/zinc/28/48/95/346284895.db2.gz NFWIHUAVRJTIRZ-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](C)[C@@H](O)CNC(=O)CC#N 308303799 346284957 /nfs/dbraw/zinc/28/49/57/346284957.db2.gz NFWIHUAVRJTIRZ-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C)[C@H](O)CNC(=O)CC#N 308303418 346285006 /nfs/dbraw/zinc/28/50/06/346285006.db2.gz NFWIHUAVRJTIRZ-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN COC(=O)CN(CC#N)CC1CC1 308305672 346285530 /nfs/dbraw/zinc/28/55/30/346285530.db2.gz NSBWLLNVXZTKPI-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C=CCCCN1C(=O)CN(C)C1=O 308311376 346286202 /nfs/dbraw/zinc/28/62/02/346286202.db2.gz RTSBINMMTYWILQ-UHFFFAOYSA-N 0 0 182.223 0.847 20 30 ACEDRN COC(=O)[C@@H](C)N(C)CCCC#N 308309304 346286238 /nfs/dbraw/zinc/28/62/38/346286238.db2.gz QEHYYCCQMNQIKB-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CS[C@H](C)C(=O)N(CC#N)CC#N 308309157 346286259 /nfs/dbraw/zinc/28/62/59/346286259.db2.gz PZURWOIIBIRMLZ-SSDOTTSWSA-N 0 0 197.263 0.614 20 30 ACEDRN CS[C@@H](C)C(=O)N(CC#N)CC#N 308309159 346286327 /nfs/dbraw/zinc/28/63/27/346286327.db2.gz PZURWOIIBIRMLZ-ZETCQYMHSA-N 0 0 197.263 0.614 20 30 ACEDRN CCOCC(=O)NC1(C#N)CCC1 308310119 346286337 /nfs/dbraw/zinc/28/63/37/346286337.db2.gz QVYIQANINJCYLB-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN CO[C@@H](CNC(=O)CC#N)C(C)C 308310584 346286371 /nfs/dbraw/zinc/28/63/71/346286371.db2.gz RJIRKQJTMXFMOL-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](CNC(=O)CC#N)C(C)C 308310583 346286587 /nfs/dbraw/zinc/28/65/87/346286587.db2.gz RJIRKQJTMXFMOL-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)[C@@H](C)C#N 308314590 346286914 /nfs/dbraw/zinc/28/69/14/346286914.db2.gz UNTUAJQGNAUASN-IONNQARKSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@](C)(O)CNC(=O)[C@H](C)C#N 308314587 346286970 /nfs/dbraw/zinc/28/69/70/346286970.db2.gz UNTUAJQGNAUASN-APPZFPTMSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)[C@H](C)C#N 308314592 346287043 /nfs/dbraw/zinc/28/70/43/346287043.db2.gz UNTUAJQGNAUASN-VXNVDRBHSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C(CC)Cn1cnnc1[S@](C)=O 308312540 346287068 /nfs/dbraw/zinc/28/70/68/346287068.db2.gz SHZBXDQVCCKDID-ZDUSSCGKSA-N 0 0 199.279 0.982 20 30 ACEDRN CC[C@](C)(O)CNC(=O)[C@@H](C)C#N 308314589 346287073 /nfs/dbraw/zinc/28/70/73/346287073.db2.gz UNTUAJQGNAUASN-CBAPKCEASA-N 0 0 184.239 0.423 20 30 ACEDRN CO[C@@H](C)C(C)N=Nc1nc[nH]n1 308312609 346287161 /nfs/dbraw/zinc/28/71/61/346287161.db2.gz SXHJVILIZHMUFW-LURJTMIESA-N 0 0 183.215 0.627 20 30 ACEDRN C=C(CC)Cn1cnnc1[S@@](C)=O 308312539 346287259 /nfs/dbraw/zinc/28/72/59/346287259.db2.gz SHZBXDQVCCKDID-CYBMUJFWSA-N 0 0 199.279 0.982 20 30 ACEDRN CO[C@H](C)C(C)N=Nc1nc[nH]n1 308312610 346287250 /nfs/dbraw/zinc/28/72/50/346287250.db2.gz SXHJVILIZHMUFW-ZCFIWIBFSA-N 0 0 183.215 0.627 20 30 ACEDRN CSc1nn(CCCC#N)c(=O)[n-]1 308318267 346287664 /nfs/dbraw/zinc/28/76/64/346287664.db2.gz YPTZLDKYTIEIIZ-UHFFFAOYSA-N 0 0 198.251 0.597 20 30 ACEDRN CC#CCN(CC(=O)OC)C1CC1 308315468 346287773 /nfs/dbraw/zinc/28/77/73/346287773.db2.gz WJZGJFOAEOBLLH-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN CCOCC(=O)NCC1(C#N)CC1 308317895 346287798 /nfs/dbraw/zinc/28/77/98/346287798.db2.gz YHGTZJIJPHCMRY-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN COC(=O)CN(CC#N)CCCF 308318165 346287825 /nfs/dbraw/zinc/28/78/25/346287825.db2.gz YLGOGDFLGNRDMI-UHFFFAOYSA-N 0 0 188.202 0.345 20 30 ACEDRN CC[C@@H](C)[C@@H](OC)C(=O)NCC#N 308321846 346288383 /nfs/dbraw/zinc/28/83/83/346288383.db2.gz ZDXWXLCZWGHIBE-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](C)[C@H](OC)C(=O)NCC#N 308321849 346288455 /nfs/dbraw/zinc/28/84/55/346288455.db2.gz ZDXWXLCZWGHIBE-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](C)[C@@H](OC)C(=O)NCC#N 308321847 346288510 /nfs/dbraw/zinc/28/85/10/346288510.db2.gz ZDXWXLCZWGHIBE-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](C)[C@H](OC)C(=O)NCC#N 308321848 346288637 /nfs/dbraw/zinc/28/86/37/346288637.db2.gz ZDXWXLCZWGHIBE-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCOCC(=O)Nc1cc[nH]n1 308323320 346289033 /nfs/dbraw/zinc/28/90/33/346289033.db2.gz CXKREOKAXJAKMZ-UHFFFAOYSA-N 0 0 181.195 0.551 20 30 ACEDRN C[C@H](O)CN(C)C(=O)CCCC#N 308323808 346289046 /nfs/dbraw/zinc/28/90/46/346289046.db2.gz DIIMJDSJKIDXNG-QMMMGPOBSA-N 0 0 184.239 0.519 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)N(CC#N)CC#N 308322353 346289067 /nfs/dbraw/zinc/28/90/67/346289067.db2.gz ZNDJHJVTQCDJSK-YUMQZZPRSA-N 0 0 177.207 0.518 20 30 ACEDRN COCc1nc(S[C@@H](C)C#N)n[nH]1 308324080 346289165 /nfs/dbraw/zinc/28/91/65/346289165.db2.gz DHDFGECHZIYMKZ-YFKPBYRVSA-N 0 0 198.251 0.955 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)CCCC#N 308323807 346289170 /nfs/dbraw/zinc/28/91/70/346289170.db2.gz DIIMJDSJKIDXNG-MRVPVSSYSA-N 0 0 184.239 0.519 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)N(CC#N)CC#N 308322351 346289243 /nfs/dbraw/zinc/28/92/43/346289243.db2.gz ZNDJHJVTQCDJSK-JGVFFNPUSA-N 0 0 177.207 0.518 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N(CC#N)CC#N 308322352 346289293 /nfs/dbraw/zinc/28/92/93/346289293.db2.gz ZNDJHJVTQCDJSK-SFYZADRCSA-N 0 0 177.207 0.518 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N(CC#N)CC#N 308322350 346289345 /nfs/dbraw/zinc/28/93/45/346289345.db2.gz ZNDJHJVTQCDJSK-HTQZYQBOSA-N 0 0 177.207 0.518 20 30 ACEDRN COCc1nc(S[C@H](C)C#N)n[nH]1 308324079 346289373 /nfs/dbraw/zinc/28/93/73/346289373.db2.gz DHDFGECHZIYMKZ-RXMQYKEDSA-N 0 0 198.251 0.955 20 30 ACEDRN C=CCNC(=O)[C@@H](C)CC(=O)OC 308325885 346289694 /nfs/dbraw/zinc/28/96/94/346289694.db2.gz FIXOBHUQAZDWHR-ZETCQYMHSA-N 0 0 185.223 0.488 20 30 ACEDRN C=CCNC(=O)[C@H](C)CC(=O)OC 308325884 346289950 /nfs/dbraw/zinc/28/99/50/346289950.db2.gz FIXOBHUQAZDWHR-SSDOTTSWSA-N 0 0 185.223 0.488 20 30 ACEDRN C[C@@H](O)CNC(=O)CC(C)(C)C#N 308328290 346289904 /nfs/dbraw/zinc/28/99/04/346289904.db2.gz IKKMOVLPQFVNJL-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](O)CNC(=O)CC(C)(C)C#N 308328291 346289914 /nfs/dbraw/zinc/28/99/14/346289914.db2.gz IKKMOVLPQFVNJL-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C[C@H](CO)NC(=O)COCCC 308329046 346290339 /nfs/dbraw/zinc/29/03/39/346290339.db2.gz HQVAQXJFSKARTP-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN COC[C@@H](C)NC(=O)CCCC#N 308330202 346290431 /nfs/dbraw/zinc/29/04/31/346290431.db2.gz IHDZQMOGPJFKID-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN COC[C@H](C)NC(=O)CCCC#N 308330203 346290543 /nfs/dbraw/zinc/29/05/43/346290543.db2.gz IHDZQMOGPJFKID-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN C(=NN1CCOCC1)c1c[nH]cn1 308337842 346291159 /nfs/dbraw/zinc/29/11/59/346291159.db2.gz OYVFPKGBPBERTM-UHFFFAOYSA-N 0 0 180.211 0.076 20 30 ACEDRN CC#CCN(C)CC(=O)NC1CC1 308338120 346291187 /nfs/dbraw/zinc/29/11/87/346291187.db2.gz PDJMXYCEVHUCEB-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN C=CCn1c(SCC#N)n[nH]c1=O 308334608 346291238 /nfs/dbraw/zinc/29/12/38/346291238.db2.gz NDJLVNJXDUOVSI-UHFFFAOYSA-N 0 0 196.235 0.373 20 30 ACEDRN C[C@@H](C#N)NC(=O)COCC1CC1 308355053 346291748 /nfs/dbraw/zinc/29/17/48/346291748.db2.gz AVDGTCUMDMPZJR-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)CNC(=O)CC(C)(C)O 308352923 346291790 /nfs/dbraw/zinc/29/17/90/346291790.db2.gz ZJZOXRKBHRGMGV-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CC(C)(C)O 308352924 346291813 /nfs/dbraw/zinc/29/18/13/346291813.db2.gz ZJZOXRKBHRGMGV-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN CON=CC(=O)Nc1ccccn1 308358984 346292239 /nfs/dbraw/zinc/29/22/39/346292239.db2.gz LNUKSGPZFRSXCH-UHFFFAOYSA-N 0 0 179.179 0.652 20 30 ACEDRN COCCNC(=O)NC[C@@H](C)C#N 308362100 346292674 /nfs/dbraw/zinc/29/26/74/346292674.db2.gz MLEWGGJUENJXDL-ZETCQYMHSA-N 0 0 185.227 0.092 20 30 ACEDRN COCCNC(=O)NC[C@H](C)C#N 308362098 346292721 /nfs/dbraw/zinc/29/27/21/346292721.db2.gz MLEWGGJUENJXDL-SSDOTTSWSA-N 0 0 185.227 0.092 20 30 ACEDRN CC#CCN(C)[C@H](C)C(=O)OCC 308363596 346292734 /nfs/dbraw/zinc/29/27/34/346292734.db2.gz MZMZCCUPFFPCMD-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C=C[C@H](C)NC(=O)CC(=O)OCC 308368916 346293096 /nfs/dbraw/zinc/29/30/96/346293096.db2.gz PJCUUEWLGOVXCT-ZETCQYMHSA-N 0 0 185.223 0.630 20 30 ACEDRN CC[C@@H](C#N)Sc1n[nH]c(CO)n1 308367240 346293177 /nfs/dbraw/zinc/29/31/77/346293177.db2.gz ORMWETLMNAPOCM-YFKPBYRVSA-N 0 0 198.251 0.691 20 30 ACEDRN CC[C@H](C#N)Sc1n[nH]c(CO)n1 308367239 346293269 /nfs/dbraw/zinc/29/32/69/346293269.db2.gz ORMWETLMNAPOCM-RXMQYKEDSA-N 0 0 198.251 0.691 20 30 ACEDRN C=C[C@@H](C)NC(=O)CC(=O)OCC 308368915 346293309 /nfs/dbraw/zinc/29/33/09/346293309.db2.gz PJCUUEWLGOVXCT-SSDOTTSWSA-N 0 0 185.223 0.630 20 30 ACEDRN N#CCCCn1nnc(C2CC2)n1 308369785 346293932 /nfs/dbraw/zinc/29/39/32/346293932.db2.gz KAIAKCMTZVQMFU-UHFFFAOYSA-N 0 0 177.211 0.854 20 30 ACEDRN CCC[C@H](O)CC(=O)N(C)CC#N 308376202 346294452 /nfs/dbraw/zinc/29/44/52/346294452.db2.gz SJJJUYXWTCBFRD-QMMMGPOBSA-N 0 0 184.239 0.519 20 30 ACEDRN S=C(NN=C1CCOC1)NC1CC1 308378442 346294471 /nfs/dbraw/zinc/29/44/71/346294471.db2.gz OVFWEACPAJBVBJ-UHFFFAOYSA-N 0 0 199.279 0.389 20 30 ACEDRN O=c1[nH]ncn1N=CC1CCCC1 308375817 346294545 /nfs/dbraw/zinc/29/45/45/346294545.db2.gz NOKUBIZBWGTEDQ-UHFFFAOYSA-N 0 0 180.211 0.596 20 30 ACEDRN CCO[C@H](C)C(=O)N(C)CCC#N 308378283 346294552 /nfs/dbraw/zinc/29/45/52/346294552.db2.gz TZORKRSAIMPAIR-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCO[C@@H](C)C(=O)N(C)CCC#N 308378284 346294556 /nfs/dbraw/zinc/29/45/56/346294556.db2.gz TZORKRSAIMPAIR-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCC[C@@H](O)CC(=O)N(C)CC#N 308376201 346294666 /nfs/dbraw/zinc/29/46/66/346294666.db2.gz SJJJUYXWTCBFRD-MRVPVSSYSA-N 0 0 184.239 0.519 20 30 ACEDRN CCN(CC(N)=O)CC1(C#N)CC1 308380277 346294696 /nfs/dbraw/zinc/29/46/96/346294696.db2.gz UMWPWAYCZXPOAM-UHFFFAOYSA-N 0 0 181.239 0.097 20 30 ACEDRN C=CCCOCC(=O)N[C@@H](C)CO 308376911 346294868 /nfs/dbraw/zinc/29/48/68/346294868.db2.gz OJAXRQZZEHMUGD-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN COCCOc1cnc(C#N)nc1 308382687 346295109 /nfs/dbraw/zinc/29/51/09/346295109.db2.gz VHLPKMVTUVRLIF-UHFFFAOYSA-N 0 0 179.179 0.373 20 30 ACEDRN CCN(CC#N)CCCNC(C)=O 308381215 346295452 /nfs/dbraw/zinc/29/54/52/346295452.db2.gz UTPOIPOZGFNLNV-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CCC[C@](C)(O)CNC(=O)CC#N 308386365 346295788 /nfs/dbraw/zinc/29/57/88/346295788.db2.gz XDNLTQOVYOVLFJ-VIFPVBQESA-N 0 0 184.239 0.567 20 30 ACEDRN COCCCCC(=O)N[C@@H](C)C#N 308388612 346295857 /nfs/dbraw/zinc/29/58/57/346295857.db2.gz YLWBFMNLDXKNDG-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CCN(CC#N)C(=O)C(C)(C)C#N 308388864 346295866 /nfs/dbraw/zinc/29/58/66/346295866.db2.gz YOMJYKKJJPPOSK-UHFFFAOYSA-N 0 0 179.223 0.908 20 30 ACEDRN COC(=O)[C@@H](NCC#N)C(C)(C)C 308385974 346296010 /nfs/dbraw/zinc/29/60/10/346296010.db2.gz XAVITBCHMRZESU-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCCOCC(=O)NCCOC 308387396 346296045 /nfs/dbraw/zinc/29/60/45/346296045.db2.gz XTIFDKWCMYHOJD-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN CCC[C@@](C)(O)CNC(=O)CC#N 308386364 346296122 /nfs/dbraw/zinc/29/61/22/346296122.db2.gz XDNLTQOVYOVLFJ-SECBINFHSA-N 0 0 184.239 0.567 20 30 ACEDRN C=CCOCC(=O)N[C@H](C)COC 308389378 346296190 /nfs/dbraw/zinc/29/61/90/346296190.db2.gz YXCXICBLVIMBKN-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN N#CCCCNC(=O)C1(O)CCC1 308388636 346296208 /nfs/dbraw/zinc/29/62/08/346296208.db2.gz WPROKAKWPWTPCS-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN CCO[C@H](C)C(=O)NC[C@H](C)C#N 308392257 346296456 /nfs/dbraw/zinc/29/64/56/346296456.db2.gz BOXDULNLEMLKNC-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](C(=O)N(C)CC#N)C(C)C 308391575 346296470 /nfs/dbraw/zinc/29/64/70/346296470.db2.gz ZVCVRKVLDOOUEE-QMMMGPOBSA-N 0 0 184.239 0.639 20 30 ACEDRN CCO[C@@H](C)C(=O)N[C@H](C#N)CC 308392280 346296624 /nfs/dbraw/zinc/29/66/24/346296624.db2.gz BPMXZXUDHFRSCG-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CCO[C@@H](C)C(=O)NC[C@@H](C)C#N 308392262 346296693 /nfs/dbraw/zinc/29/66/93/346296693.db2.gz BOXDULNLEMLKNC-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CCO[C@@H](C)C(=O)NC[C@H](C)C#N 308392261 346296770 /nfs/dbraw/zinc/29/67/70/346296770.db2.gz BOXDULNLEMLKNC-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@@H](C(=O)N[C@@H](C)C#N)C(C)C 308391234 346296805 /nfs/dbraw/zinc/29/68/05/346296805.db2.gz ZRWMNBGBLPIPNL-JGVFFNPUSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@H](C(=O)N[C@@H](C)C#N)C(C)C 308391236 346296814 /nfs/dbraw/zinc/29/68/14/346296814.db2.gz ZRWMNBGBLPIPNL-YUMQZZPRSA-N 0 0 184.239 0.686 20 30 ACEDRN CCO[C@H](C)C(=O)NC[C@@H](C)C#N 308392259 346296854 /nfs/dbraw/zinc/29/68/54/346296854.db2.gz BOXDULNLEMLKNC-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CC[C@@H](O)CSc1ncccn1 308391471 346296859 /nfs/dbraw/zinc/29/68/59/346296859.db2.gz YQGRSTXIACHSTD-SSDOTTSWSA-N 0 0 195.247 0.843 20 30 ACEDRN CO[C@@H](C(=O)N(C)CC#N)C(C)C 308391574 346296873 /nfs/dbraw/zinc/29/68/73/346296873.db2.gz ZVCVRKVLDOOUEE-MRVPVSSYSA-N 0 0 184.239 0.639 20 30 ACEDRN C=C(C)CNC(=O)CC(=O)OCC 308391831 346296879 /nfs/dbraw/zinc/29/68/79/346296879.db2.gz ZZOYLEMHQTUTBD-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CCO[C@H](C)C(=O)N[C@H](C#N)CC 308392278 346296925 /nfs/dbraw/zinc/29/69/25/346296925.db2.gz BPMXZXUDHFRSCG-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CC#CCN[C@](C)(CC)C(=O)OC 308395635 346297314 /nfs/dbraw/zinc/29/73/14/346297314.db2.gz DFIAIIHEZBPICM-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)[C@@H](C)O 308394028 346297345 /nfs/dbraw/zinc/29/73/45/346297345.db2.gz CJQKQZBIHDTQCH-JGVFFNPUSA-N 0 0 184.239 0.375 20 30 ACEDRN N#CC1(CN(CCO)C2CC2)CC1 308394226 346297417 /nfs/dbraw/zinc/29/74/17/346297417.db2.gz CIMBKEVECUKJNU-UHFFFAOYSA-N 0 0 180.251 0.747 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)[C@H](C)O 308394029 346297433 /nfs/dbraw/zinc/29/74/33/346297433.db2.gz CJQKQZBIHDTQCH-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN CC#CCN[C@@](C)(CC)C(=O)OC 308395634 346297455 /nfs/dbraw/zinc/29/74/55/346297455.db2.gz DFIAIIHEZBPICM-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN CC[C@H](O)CNC(=O)C(C)(C)C#N 308397310 346297517 /nfs/dbraw/zinc/29/75/17/346297517.db2.gz FRVRFWSJPFJGGV-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN Cn1nnnc1NCCCCC#N 308394595 346297520 /nfs/dbraw/zinc/29/75/20/346297520.db2.gz CLMQPAFYHGRCCW-UHFFFAOYSA-N 0 0 180.215 0.316 20 30 ACEDRN CCN(C[C@H](C)C#N)C(=O)[C@@H](C)O 308394027 346297525 /nfs/dbraw/zinc/29/75/25/346297525.db2.gz CJQKQZBIHDTQCH-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN CCN(C[C@@H](C)C#N)C(=O)[C@H](C)O 308394030 346297578 /nfs/dbraw/zinc/29/75/78/346297578.db2.gz CJQKQZBIHDTQCH-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN N#CCCCNC(=O)NCC(F)F 308397402 346297587 /nfs/dbraw/zinc/29/75/87/346297587.db2.gz FVLCWBXUBYYWHM-UHFFFAOYSA-N 0 0 191.181 0.854 20 30 ACEDRN CO[C@](C)(C(=O)NCC#N)C1CC1 308399337 346298031 /nfs/dbraw/zinc/29/80/31/346298031.db2.gz GHVKIIJVQMRMLS-VIFPVBQESA-N 0 0 182.223 0.441 20 30 ACEDRN CCO[C@H](C)C(=O)NC1(C#N)CC1 308402216 346298041 /nfs/dbraw/zinc/29/80/41/346298041.db2.gz HSWUPHCRKRPLMP-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN CCc1nccn1C[C@H](O)CC#N 308400677 346298045 /nfs/dbraw/zinc/29/80/45/346298045.db2.gz GXOPOAXWMWDXOM-MRVPVSSYSA-N 0 0 179.223 0.720 20 30 ACEDRN N#CC1(NC(=O)COC(F)F)CC1 308398495 346298051 /nfs/dbraw/zinc/29/80/51/346298051.db2.gz GSJCEKHVQCXLDZ-UHFFFAOYSA-N 0 0 190.149 0.398 20 30 ACEDRN CO[C@@](C)(C(=O)NCC#N)C1CC1 308399334 346298081 /nfs/dbraw/zinc/29/80/81/346298081.db2.gz GHVKIIJVQMRMLS-SECBINFHSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCC(=O)N[C@@H](CO)CC1CC1 308397681 346298235 /nfs/dbraw/zinc/29/82/35/346298235.db2.gz GBCKOSJFLXOSOP-MRVPVSSYSA-N 0 0 182.223 0.177 20 30 ACEDRN N#CCC(=O)N[C@H](CO)CC1CC1 308397685 346298225 /nfs/dbraw/zinc/29/82/25/346298225.db2.gz GBCKOSJFLXOSOP-QMMMGPOBSA-N 0 0 182.223 0.177 20 30 ACEDRN CCO[C@H](C)C(=O)NCCCC#N 308398869 346298256 /nfs/dbraw/zinc/29/82/56/346298256.db2.gz GCWBWJYIBROKSY-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCO[C@@H](C)C(=O)NC1(C#N)CC1 308402217 346298268 /nfs/dbraw/zinc/29/82/68/346298268.db2.gz HSWUPHCRKRPLMP-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN C=CCOCC(=O)NC[C@H](C)OC 308398886 346298305 /nfs/dbraw/zinc/29/83/05/346298305.db2.gz GDFKDLMIOFBCES-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=CCOCC(=O)NC[C@@H](C)OC 308398885 346298322 /nfs/dbraw/zinc/29/83/22/346298322.db2.gz GDFKDLMIOFBCES-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN COC[C@H](NCC#N)[C@@H]1CCCO1 308404957 346298924 /nfs/dbraw/zinc/29/89/24/346298924.db2.gz JCSYIPAJFPNHGI-IUCAKERBSA-N 0 0 184.239 0.294 20 30 ACEDRN COC[C@@H](NCC#N)[C@H]1CCCO1 308404958 346298935 /nfs/dbraw/zinc/29/89/35/346298935.db2.gz JCSYIPAJFPNHGI-RKDXNWHRSA-N 0 0 184.239 0.294 20 30 ACEDRN COC[C@@H](NCC#N)[C@@H]1CCCO1 308404955 346298972 /nfs/dbraw/zinc/29/89/72/346298972.db2.gz JCSYIPAJFPNHGI-BDAKNGLRSA-N 0 0 184.239 0.294 20 30 ACEDRN COC[C@H](NCC#N)[C@H]1CCCO1 308404956 346298978 /nfs/dbraw/zinc/29/89/78/346298978.db2.gz JCSYIPAJFPNHGI-DTWKUNHWSA-N 0 0 184.239 0.294 20 30 ACEDRN COCC1(C(=O)N(C)CC#N)CC1 308404313 346299002 /nfs/dbraw/zinc/29/90/02/346299002.db2.gz IUMKAKWRKJGUSW-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CO[C@H](C)CNC(=O)CCCC#N 308406792 346299325 /nfs/dbraw/zinc/29/93/25/346299325.db2.gz JZTQAHVOHUZJGX-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CN(CCCC#N)[C@@H]1CCNC1=O 308410256 346299448 /nfs/dbraw/zinc/29/94/48/346299448.db2.gz LIERVYGMYVZLOM-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CCOC(=O)CN1CC(C)(C#N)C1 308407787 346299526 /nfs/dbraw/zinc/29/95/26/346299526.db2.gz KMOAHYVCKDFZNN-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN N#CCNC(=O)CCc1ccoc1 308408263 346299534 /nfs/dbraw/zinc/29/95/34/346299534.db2.gz NEXQOHROIPLRHC-UHFFFAOYSA-N 0 0 178.191 0.852 20 30 ACEDRN CO[C@@H](C)CNC(=O)CCCC#N 308406796 346299565 /nfs/dbraw/zinc/29/95/65/346299565.db2.gz JZTQAHVOHUZJGX-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN COCC[C@H]1COCCN1CC#N 308407650 346299626 /nfs/dbraw/zinc/29/96/26/346299626.db2.gz KIOBTMWTXJSUEI-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN C[C@@H](C#N)CN(C)CCn1cncn1 308405928 346299636 /nfs/dbraw/zinc/29/96/36/346299636.db2.gz CNDDZLVDJHLVSL-VIFPVBQESA-N 0 0 193.254 0.370 20 30 ACEDRN COCC[C@@H]1COCCN1CC#N 308407648 346299647 /nfs/dbraw/zinc/29/96/47/346299647.db2.gz KIOBTMWTXJSUEI-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN CCOC1CC(C(=O)NCC#N)C1 308410157 346299661 /nfs/dbraw/zinc/29/96/61/346299661.db2.gz LFHTYSCHLPYOGR-UHFFFAOYSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)CN(C)CCn1cncn1 308405926 346299718 /nfs/dbraw/zinc/29/97/18/346299718.db2.gz CNDDZLVDJHLVSL-SECBINFHSA-N 0 0 193.254 0.370 20 30 ACEDRN CN(CCCC#N)[C@H]1CCNC1=O 308410257 346299738 /nfs/dbraw/zinc/29/97/38/346299738.db2.gz LIERVYGMYVZLOM-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN COCC1(C(=O)NCC#N)CCC1 308410252 346299753 /nfs/dbraw/zinc/29/97/53/346299753.db2.gz LICCETUIBOQNNI-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN N#CCN(Cc1cn[nH]c1)C1CC1 308413532 346300019 /nfs/dbraw/zinc/30/00/19/346300019.db2.gz PMXHNKFGPWITOY-UHFFFAOYSA-N 0 0 176.223 0.898 20 30 ACEDRN CCN(CC)C(=O)N1CC(C#N)C1 308416918 346300066 /nfs/dbraw/zinc/30/00/66/346300066.db2.gz RBOJCLFOCAQUDW-UHFFFAOYSA-N 0 0 181.239 0.904 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)CC#N 308411814 346300098 /nfs/dbraw/zinc/30/00/98/346300098.db2.gz OQCOKJLELHNSJO-MRVPVSSYSA-N 0 0 182.223 0.201 20 30 ACEDRN C=CCC[N@H+]1CCCC[C@H]1C(N)=O 308418116 346300185 /nfs/dbraw/zinc/30/01/85/346300185.db2.gz RNCBOXLOBCAROH-VIFPVBQESA-N 0 0 182.267 0.902 20 30 ACEDRN C=CCC[N@H+]1CCCC[C@@H]1C(N)=O 308418115 346300264 /nfs/dbraw/zinc/30/02/64/346300264.db2.gz RNCBOXLOBCAROH-SECBINFHSA-N 0 0 182.267 0.902 20 30 ACEDRN CCO[C@H](C)C(=O)N[C@H](C)CC#N 308419129 346300291 /nfs/dbraw/zinc/30/02/91/346300291.db2.gz OEEIGLIPDVGKLM-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)CC#N 308411816 346300339 /nfs/dbraw/zinc/30/03/39/346300339.db2.gz OQCOKJLELHNSJO-QMMMGPOBSA-N 0 0 182.223 0.201 20 30 ACEDRN CCC[C@](C)(O)C(=O)N[C@@H](C)C#N 308416295 346300350 /nfs/dbraw/zinc/30/03/50/346300350.db2.gz NGCKMZWUXCPSOI-CBAPKCEASA-N 0 0 184.239 0.566 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N[C@@H](C)C#N 308416298 346300456 /nfs/dbraw/zinc/30/04/56/346300456.db2.gz NGCKMZWUXCPSOI-IONNQARKSA-N 0 0 184.239 0.566 20 30 ACEDRN C=CCCOCC(=O)NCCCO 308422867 346300833 /nfs/dbraw/zinc/30/08/33/346300833.db2.gz UJYIEAGOCZLEOH-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN CCO[C@@H](C)C(=O)N[C@@H](C)CC#N 308419132 346300882 /nfs/dbraw/zinc/30/08/82/346300882.db2.gz OEEIGLIPDVGKLM-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN N#CCNC(=O)CSc1ncc[nH]1 308424870 346300895 /nfs/dbraw/zinc/30/08/95/346300895.db2.gz VWYSHMLPJXJZPO-UHFFFAOYSA-N 0 0 196.235 0.142 20 30 ACEDRN C=CCNC(=O)NC[C@H](C)COC 308419135 346300950 /nfs/dbraw/zinc/30/09/50/346300950.db2.gz OEIKEGZFWMHDGY-QMMMGPOBSA-N 0 0 186.255 0.754 20 30 ACEDRN CCO[C@H](C)C(=O)N(CC)CC#N 308424401 346300962 /nfs/dbraw/zinc/30/09/62/346300962.db2.gz QCTBPGPDZSJFMM-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCO[C@H](C)C(=O)N[C@@H](C)CC#N 308419130 346300975 /nfs/dbraw/zinc/30/09/75/346300975.db2.gz OEEIGLIPDVGKLM-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CCNC(=O)NC[C@@H](C)COC 308419134 346301154 /nfs/dbraw/zinc/30/11/54/346301154.db2.gz OEIKEGZFWMHDGY-MRVPVSSYSA-N 0 0 186.255 0.754 20 30 ACEDRN C=CCOCC(=O)NCC(F)(F)F 308422808 346301183 /nfs/dbraw/zinc/30/11/83/346301183.db2.gz UIYZFQARYSXPIR-UHFFFAOYSA-N 0 0 197.156 0.868 20 30 ACEDRN CCO[C@@H](C)C(=O)N(CC)CC#N 308424402 346301213 /nfs/dbraw/zinc/30/12/13/346301213.db2.gz QCTBPGPDZSJFMM-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCO[C@@H](C)C(=O)N[C@H](C)CC#N 308419131 346301223 /nfs/dbraw/zinc/30/12/23/346301223.db2.gz OEEIGLIPDVGKLM-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN N#CCN(Cc1c[nH]cn1)C1CC1 308423718 346301227 /nfs/dbraw/zinc/30/12/27/346301227.db2.gz VDBZFSXYHJTVJZ-UHFFFAOYSA-N 0 0 176.223 0.898 20 30 ACEDRN CC[C@H](OC)C(=O)N(C)CCC#N 308427874 346301581 /nfs/dbraw/zinc/30/15/81/346301581.db2.gz SARRNZJRJSKHIL-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCCCN(CC#N)CC(=O)OC 308425460 346301610 /nfs/dbraw/zinc/30/16/10/346301610.db2.gz QVTZLEUGWTVIKK-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCC[C@](C)(NCC#N)C(=O)OC 308425545 346301644 /nfs/dbraw/zinc/30/16/44/346301644.db2.gz RAAKMXICWORJOC-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@H](C(=O)OC)N(C)CCC#N 308428716 346301797 /nfs/dbraw/zinc/30/17/97/346301797.db2.gz SKFPHSUWIKAOJS-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCC[C@@](C)(NCC#N)C(=O)OC 308425544 346301819 /nfs/dbraw/zinc/30/18/19/346301819.db2.gz RAAKMXICWORJOC-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](OC)C(=O)N(C)CCC#N 308427873 346301911 /nfs/dbraw/zinc/30/19/11/346301911.db2.gz SARRNZJRJSKHIL-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CC[C@@H](C(=O)OC)N(C)CCC#N 308428717 346301942 /nfs/dbraw/zinc/30/19/42/346301942.db2.gz SKFPHSUWIKAOJS-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](C)OCC 308433342 346302335 /nfs/dbraw/zinc/30/23/35/346302335.db2.gz UWWHECGAZCJNEH-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN COCCNC(=O)NCCCC#N 308434770 346302354 /nfs/dbraw/zinc/30/23/54/346302354.db2.gz VNKSLQTVGPVFNO-UHFFFAOYSA-N 0 0 185.227 0.236 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC=CCC1 308434072 346302549 /nfs/dbraw/zinc/30/25/49/346302549.db2.gz VDPYSBWHDQPBAO-VIFPVBQESA-N 0 0 181.235 0.976 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](C)OCC 308433339 346302577 /nfs/dbraw/zinc/30/25/77/346302577.db2.gz UWWHECGAZCJNEH-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC=CCC1 308434069 346302675 /nfs/dbraw/zinc/30/26/75/346302675.db2.gz VDPYSBWHDQPBAO-SECBINFHSA-N 0 0 181.235 0.976 20 30 ACEDRN CNC(=O)CCN(CC#N)C1CC1 308439667 346303393 /nfs/dbraw/zinc/30/33/93/346303393.db2.gz YJVQKFFSAIJNTE-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](O)C(C)C 308439442 346303441 /nfs/dbraw/zinc/30/34/41/346303441.db2.gz YGKPULDSYOQTLG-SFYZADRCSA-N 0 0 184.239 0.422 20 30 ACEDRN CN(CC#N)C(=O)COCC1CC1 308442933 346304090 /nfs/dbraw/zinc/30/40/90/346304090.db2.gz ZSUHWUPALSHEKW-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CCC(O)(CC)CNC(=O)CC#N 308456872 346304513 /nfs/dbraw/zinc/30/45/13/346304513.db2.gz GFIUOQKZHURZGY-UHFFFAOYSA-N 0 0 184.239 0.567 20 30 ACEDRN CC[C@H](C#N)NC(=O)CC(C)(C)O 308460411 346305023 /nfs/dbraw/zinc/30/50/23/346305023.db2.gz HHSJLDGEOGIDIB-SSDOTTSWSA-N 0 0 184.239 0.566 20 30 ACEDRN COC(=O)[C@](C)(NCC#N)C1CC1 308466655 346305030 /nfs/dbraw/zinc/30/50/30/346305030.db2.gz JHPJZWOROBVAKO-SECBINFHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CC(C)(C)O 308460413 346305034 /nfs/dbraw/zinc/30/50/34/346305034.db2.gz HHSJLDGEOGIDIB-ZETCQYMHSA-N 0 0 184.239 0.566 20 30 ACEDRN COC(=O)[C@@](C)(NCC#N)C1CC1 308466659 346305071 /nfs/dbraw/zinc/30/50/71/346305071.db2.gz JHPJZWOROBVAKO-VIFPVBQESA-N 0 0 182.223 0.441 20 30 ACEDRN COC(=O)CC1(NCC#N)CCC1 308477419 346305807 /nfs/dbraw/zinc/30/58/07/346305807.db2.gz MIWZCVSDWADZQK-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C=CCCN[C@@]1(C(=O)OC)CCOC1 308472401 346306090 /nfs/dbraw/zinc/30/60/90/346306090.db2.gz ABINSMADELUIGV-JTQLQIEISA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCOCC(=O)NCCCOC 308473521 346306104 /nfs/dbraw/zinc/30/61/04/346306104.db2.gz LGXYBQYVLMTGOS-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN C=CCCN[C@]1(C(=O)OC)CCOC1 308472403 346306131 /nfs/dbraw/zinc/30/61/31/346306131.db2.gz ABINSMADELUIGV-SNVBAGLBSA-N 0 0 199.250 0.484 20 30 ACEDRN COCC(C)(C)CNC(=O)[C@@H](C)C#N 308482282 346306450 /nfs/dbraw/zinc/30/64/50/346306450.db2.gz NBSPJYLZXORTCS-QMMMGPOBSA-N 0 0 198.266 0.935 20 30 ACEDRN COCCC(=O)N(CC#N)C1CC1 308488907 346306488 /nfs/dbraw/zinc/30/64/88/346306488.db2.gz QIRVZQJBAKZTDO-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN COCCN(C)c1ncncc1C#N 308487083 346306552 /nfs/dbraw/zinc/30/65/52/346306552.db2.gz MRGWIIZCJBXWPJ-UHFFFAOYSA-N 0 0 192.222 0.431 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(CC)CC1 308483575 346306693 /nfs/dbraw/zinc/30/66/93/346306693.db2.gz ODEIGHCUEJWYHK-MRVPVSSYSA-N 0 0 183.251 0.840 20 30 ACEDRN COCC(C)(C)CNC(=O)[C@H](C)C#N 308482280 346306710 /nfs/dbraw/zinc/30/67/10/346306710.db2.gz NBSPJYLZXORTCS-MRVPVSSYSA-N 0 0 198.266 0.935 20 30 ACEDRN CCC[C@]1(CO)CCN(CC#N)C1 308491436 346307333 /nfs/dbraw/zinc/30/73/33/346307333.db2.gz RIRVIQFNKKWESE-JTQLQIEISA-N 0 0 182.267 0.994 20 30 ACEDRN CCC[C@@]1(CO)CCN(CC#N)C1 308491437 346307368 /nfs/dbraw/zinc/30/73/68/346307368.db2.gz RIRVIQFNKKWESE-SNVBAGLBSA-N 0 0 182.267 0.994 20 30 ACEDRN C=CCOCC(=O)N(CC)CC#N 308492507 346307453 /nfs/dbraw/zinc/30/74/53/346307453.db2.gz RULMEFVQLLDBQC-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN COCCO[C@@H]1CCN(CC#N)C1 308492998 346307513 /nfs/dbraw/zinc/30/75/13/346307513.db2.gz SAKJHSBOGCTXCI-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN COCCO[C@H]1CCN(CC#N)C1 308493004 346307541 /nfs/dbraw/zinc/30/75/41/346307541.db2.gz SAKJHSBOGCTXCI-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN CN(CC#N)CC(=O)OC(C)(C)C 308494280 346307597 /nfs/dbraw/zinc/30/75/97/346307597.db2.gz SQLDSCSOHSQEGT-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN COCC(=O)N[C@](C)(C#N)C(C)C 308498743 346307837 /nfs/dbraw/zinc/30/78/37/346307837.db2.gz VPHBBFVFXNSZPB-SECBINFHSA-N 0 0 184.239 0.687 20 30 ACEDRN COCC(=O)N[C@H](C#N)CC(C)C 308496478 346307906 /nfs/dbraw/zinc/30/79/06/346307906.db2.gz UGGHOCOTJLLRNJ-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](NC(=O)[C@@H](C)C#N)C(=O)OC 308495618 346308193 /nfs/dbraw/zinc/30/81/93/346308193.db2.gz SRCMRALFCHPYPB-BQBZGAKWSA-N 0 0 198.222 0.214 20 30 ACEDRN COCC(=O)N[C@@H](C#N)CC(C)C 308496477 346308248 /nfs/dbraw/zinc/30/82/48/346308248.db2.gz UGGHOCOTJLLRNJ-MRVPVSSYSA-N 0 0 184.239 0.687 20 30 ACEDRN COCC(=O)N[C@@](C)(C#N)C(C)C 308498744 346308318 /nfs/dbraw/zinc/30/83/18/346308318.db2.gz VPHBBFVFXNSZPB-VIFPVBQESA-N 0 0 184.239 0.687 20 30 ACEDRN COC(=O)[C@@H](NCCCC#N)C1CC1 308502176 346308566 /nfs/dbraw/zinc/30/85/66/346308566.db2.gz HETIXQCJRBLBFN-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN COC(=O)[C@@H]1CCC[C@@H]1NCC#N 308503609 346308587 /nfs/dbraw/zinc/30/85/87/346308587.db2.gz YDNBEKRHCFHUCW-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN CCN(CC#N)C(=O)CC(C)(C)O 308504407 346308919 /nfs/dbraw/zinc/30/89/19/346308919.db2.gz YLNIPTUFWYYYRH-UHFFFAOYSA-N 0 0 184.239 0.519 20 30 ACEDRN COC(=O)[C@H](NCCCC#N)C1CC1 308502175 346309012 /nfs/dbraw/zinc/30/90/12/346309012.db2.gz HETIXQCJRBLBFN-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN Cn1cc(CNCC2(C#N)CC2)cn1 308507657 346309716 /nfs/dbraw/zinc/30/97/16/346309716.db2.gz GXPSUCLTSOBODU-UHFFFAOYSA-N 0 0 190.250 0.813 20 30 ACEDRN CCN(CCC#N)C[C@@H]1CCC(=O)N1 308507418 346309787 /nfs/dbraw/zinc/30/97/87/346309787.db2.gz ZTXRXNBVZHGJGI-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN Cn1ccc(CNCC2(C#N)CC2)n1 308517613 346310362 /nfs/dbraw/zinc/31/03/62/346310362.db2.gz OXJWVVACERBIRY-UHFFFAOYSA-N 0 0 190.250 0.813 20 30 ACEDRN CC#CCN[C@](C)(COC)C(=O)OC 308515130 346310405 /nfs/dbraw/zinc/31/04/05/346310405.db2.gz MLLHWTIQMUNHSA-SNVBAGLBSA-N 0 0 199.250 0.177 20 30 ACEDRN CCOCCn1cc(C#N)ccc1=O 308518992 346310449 /nfs/dbraw/zinc/31/04/49/346310449.db2.gz WQNUJOZARIOBKD-UHFFFAOYSA-N 0 0 192.218 0.756 20 30 ACEDRN CC#CCN[C@@](C)(COC)C(=O)OC 308515128 346310563 /nfs/dbraw/zinc/31/05/63/346310563.db2.gz MLLHWTIQMUNHSA-JTQLQIEISA-N 0 0 199.250 0.177 20 30 ACEDRN CC#CCN[C@](C)(C(=O)OC)C1CC1 308524215 346310682 /nfs/dbraw/zinc/31/06/82/346310682.db2.gz QHCHXYWGLFMFDX-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCN[C@@](C)(C(=O)OC)C1CC1 308524213 346310735 /nfs/dbraw/zinc/31/07/35/346310735.db2.gz QHCHXYWGLFMFDX-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN CCOCCNc1ncncc1C#N 308531683 346311236 /nfs/dbraw/zinc/31/12/36/346311236.db2.gz CUMLPSBAIBQSHA-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN CO[C@@](C)(CNC(=O)CC#N)C1CC1 308555722 346312256 /nfs/dbraw/zinc/31/22/56/346312256.db2.gz ZPTARPLSRXRVTH-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CCN(CCO)c1cc(C#N)ncn1 308550874 346312274 /nfs/dbraw/zinc/31/22/74/346312274.db2.gz RTWAMBLMGMZOMS-UHFFFAOYSA-N 0 0 192.222 0.167 20 30 ACEDRN CO[C@](C)(CNC(=O)CC#N)C1CC1 308555725 346312328 /nfs/dbraw/zinc/31/23/28/346312328.db2.gz ZPTARPLSRXRVTH-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCn1ncnc1CN[C@@H](C)CC#N 308578867 346312780 /nfs/dbraw/zinc/31/27/80/346312780.db2.gz FQRSNXOUCBMBKI-QMMMGPOBSA-N 0 0 193.254 0.690 20 30 ACEDRN N#Cc1ccc(C(=O)NCCCO)o1 308579195 346312923 /nfs/dbraw/zinc/31/29/23/346312923.db2.gz OEVWJRKUZHNXSM-UHFFFAOYSA-N 0 0 194.190 0.263 20 30 ACEDRN N#Cc1cc(NCCCCO)ncn1 308572602 346312963 /nfs/dbraw/zinc/31/29/63/346312963.db2.gz CMUSXVSQTSLTKJ-UHFFFAOYSA-N 0 0 192.222 0.533 20 30 ACEDRN CCOCCNc1cc(C#N)ncn1 308573034 346313090 /nfs/dbraw/zinc/31/30/90/346313090.db2.gz CPJPOYZLLVTMNZ-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN CCn1ncnc1CN[C@H](C)CC#N 308578865 346313108 /nfs/dbraw/zinc/31/31/08/346313108.db2.gz FQRSNXOUCBMBKI-MRVPVSSYSA-N 0 0 193.254 0.690 20 30 ACEDRN C=CCNc1ncc(C(=O)OC)cn1 308595697 346314415 /nfs/dbraw/zinc/31/44/15/346314415.db2.gz MIYVEXFSNXDSOA-UHFFFAOYSA-N 0 0 193.206 0.861 20 30 ACEDRN COCC#CCNC(C)(C)C(=O)OC 308596637 346314513 /nfs/dbraw/zinc/31/45/13/346314513.db2.gz MTVVYQIKZCXZNX-UHFFFAOYSA-N 0 0 199.250 0.177 20 30 ACEDRN COCCCNc1ncncc1C#N 308603072 346314523 /nfs/dbraw/zinc/31/45/23/346314523.db2.gz VPMDJNMUQZLECG-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN CCN1CC[C@@H](N[C@H](C)CC#N)C1=O 308625477 346315138 /nfs/dbraw/zinc/31/51/38/346315138.db2.gz VTRZXQOADKODHK-RKDXNWHRSA-N 0 0 195.266 0.499 20 30 ACEDRN CCN1CC[C@H](N[C@H](C)CC#N)C1=O 308625474 346315218 /nfs/dbraw/zinc/31/52/18/346315218.db2.gz VTRZXQOADKODHK-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN CCN1CC[C@H](N[C@@H](C)CC#N)C1=O 308625476 346315281 /nfs/dbraw/zinc/31/52/81/346315281.db2.gz VTRZXQOADKODHK-IUCAKERBSA-N 0 0 195.266 0.499 20 30 ACEDRN CCN1CC[C@@H](N[C@@H](C)CC#N)C1=O 308625475 346315442 /nfs/dbraw/zinc/31/54/42/346315442.db2.gz VTRZXQOADKODHK-DTWKUNHWSA-N 0 0 195.266 0.499 20 30 ACEDRN COC(=O)C1(NCC#N)CCCCC1 308622212 346315453 /nfs/dbraw/zinc/31/54/53/346315453.db2.gz ULUCZSNZZJMJRY-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN Cc1cnn(C)c1CNC[C@H](C)C#N 308646314 346316775 /nfs/dbraw/zinc/31/67/75/346316775.db2.gz HUCFRLMGQUZJKR-MRVPVSSYSA-N 0 0 192.266 0.978 20 30 ACEDRN C=CCCNC(=O)CCn1ccnc1 308644851 346316805 /nfs/dbraw/zinc/31/68/05/346316805.db2.gz GLVVGSJTLKZOSO-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=CCCNC(=O)CCn1cccn1 308639437 346316885 /nfs/dbraw/zinc/31/68/85/346316885.db2.gz CHGGLUAYGZUSED-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN Cc1cnn(C)c1CNC[C@@H](C)C#N 308646315 346317037 /nfs/dbraw/zinc/31/70/37/346317037.db2.gz HUCFRLMGQUZJKR-QMMMGPOBSA-N 0 0 192.266 0.978 20 30 ACEDRN N#Cc1nccc(NCCCCO)n1 308637482 346317063 /nfs/dbraw/zinc/31/70/63/346317063.db2.gz BNXXHJAUCSXJKF-UHFFFAOYSA-N 0 0 192.222 0.533 20 30 ACEDRN C[C@H](CC#N)NCC(=O)NCC1CC1 308672545 346317652 /nfs/dbraw/zinc/31/76/52/346317652.db2.gz VMBRSJDBGRPVEO-MRVPVSSYSA-N 0 0 195.266 0.404 20 30 ACEDRN C[C@@H](CC#N)NCC(=O)NCC1CC1 308672546 346317736 /nfs/dbraw/zinc/31/77/36/346317736.db2.gz VMBRSJDBGRPVEO-QMMMGPOBSA-N 0 0 195.266 0.404 20 30 ACEDRN C=CCN1CCC[NH2+]C[C@H]1C(=O)OC 308912069 346319806 /nfs/dbraw/zinc/31/98/06/346319806.db2.gz DZJSVTYFHNOVHU-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCN1CCC[NH2+]C[C@@H]1C(=O)OC 308912066 346320043 /nfs/dbraw/zinc/32/00/43/346320043.db2.gz DZJSVTYFHNOVHU-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN CN(CC#N)CCn1cc(Cl)cn1 312898997 346320913 /nfs/dbraw/zinc/32/09/13/346320913.db2.gz VRJOQAZWNSHRQA-UHFFFAOYSA-N 0 0 198.657 0.992 20 30 ACEDRN COC1(CCNC(=O)CC#N)CCC1 310517184 346320984 /nfs/dbraw/zinc/32/09/84/346320984.db2.gz VRPMMVLASKLGBI-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CCOCCN(CC#N)CCOC 316498307 346321652 /nfs/dbraw/zinc/32/16/52/346321652.db2.gz QMTDRDRDAXMZTA-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN CN(CC#N)CCCc1cncn1C 314362134 346321820 /nfs/dbraw/zinc/32/18/20/346321820.db2.gz NFQUAAIUKHGLNZ-UHFFFAOYSA-N 0 0 192.266 0.808 20 30 ACEDRN COCCN(CC#N)CC[C@H](C)O 316534611 346321841 /nfs/dbraw/zinc/32/18/41/346321841.db2.gz ZHRBRSNECLTFAW-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN COCCN(CC#N)CCSC 316549357 346321997 /nfs/dbraw/zinc/32/19/97/346321997.db2.gz DGVCBTKJWOLWNU-UHFFFAOYSA-N 0 0 188.296 0.821 20 30 ACEDRN COCCN(CC#N)CC[C@@H](C)O 316534609 346322064 /nfs/dbraw/zinc/32/20/64/346322064.db2.gz ZHRBRSNECLTFAW-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN COCCN(CC#N)C(=O)[C@@H]1C[C@H]1C 317152107 346322436 /nfs/dbraw/zinc/32/24/36/346322436.db2.gz LMRWUUAGPFUMOM-RKDXNWHRSA-N 0 0 196.250 0.641 20 30 ACEDRN CCCC(=O)N(CC#N)CCOC 317231642 346322540 /nfs/dbraw/zinc/32/25/40/346322540.db2.gz ZXEKZMUNDFVPPW-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN COCCN(CC#N)C(=O)CC1CC1 317212744 346322686 /nfs/dbraw/zinc/32/26/86/346322686.db2.gz WWQYYGAOXNJOLT-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COCCN(CC#N)C(=O)[C@H]1C[C@@H]1C 317152103 346322796 /nfs/dbraw/zinc/32/27/96/346322796.db2.gz LMRWUUAGPFUMOM-IUCAKERBSA-N 0 0 196.250 0.641 20 30 ACEDRN CC#CCCN(CC#N)CCOC 317191570 346322867 /nfs/dbraw/zinc/32/28/67/346322867.db2.gz SCKPAHJDRIQPNI-UHFFFAOYSA-N 0 0 180.251 0.872 20 30 ACEDRN C[C@H]1CCC[C@@]1(O)CNC(=O)CC#N 334177173 346329475 /nfs/dbraw/zinc/32/94/75/346329475.db2.gz CTGRTSUTWMVUQN-WCBMZHEXSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H]1CCC[C@]1(O)CNC(=O)CC#N 334177178 346329849 /nfs/dbraw/zinc/32/98/49/346329849.db2.gz CTGRTSUTWMVUQN-WPRPVWTQSA-N 0 0 196.250 0.567 20 30 ACEDRN CC#CCCN1C(=O)[C@@H](C)N(C)C1=O 334199317 346331561 /nfs/dbraw/zinc/33/15/61/346331561.db2.gz MPHHEIWZHJSBCL-MRVPVSSYSA-N 0 0 194.234 0.682 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnc(C)[nH]1 334198550 346331758 /nfs/dbraw/zinc/33/17/58/346331758.db2.gz MPQAJMZTQZVEAN-SSDOTTSWSA-N 0 0 192.222 0.750 20 30 ACEDRN CO[C@@H](C)C(=O)N(C)C1(C#N)CCC1 334231454 346333343 /nfs/dbraw/zinc/33/33/43/346333343.db2.gz LLJIPITUGGFGJD-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)[C@@H]1CCCOC1 334229702 346333804 /nfs/dbraw/zinc/33/38/04/346333804.db2.gz IPNAMKCHJMHFMN-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)[C@H]1CCCOC1 334229696 346333846 /nfs/dbraw/zinc/33/38/46/346333846.db2.gz IPNAMKCHJMHFMN-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CNC(=O)Cc1c(F)cccc1C#N 334446236 346347581 /nfs/dbraw/zinc/34/75/81/346347581.db2.gz PFVAAIUOLUULCK-UHFFFAOYSA-N 0 0 192.193 0.986 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@@H](NC(C)=O)C1 334841832 346367236 /nfs/dbraw/zinc/36/72/36/346367236.db2.gz FKQVHRNMABNPGH-LLVKDONJSA-N 0 0 194.278 0.610 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@H](NC(C)=O)C1 334841834 346367512 /nfs/dbraw/zinc/36/75/12/346367512.db2.gz FKQVHRNMABNPGH-NSHDSACASA-N 0 0 194.278 0.610 20 30 ACEDRN CC1(C(=O)N2CC(O)(CC#N)C2)CC1 335102469 346378604 /nfs/dbraw/zinc/37/86/04/346378604.db2.gz RCTHHDZYNGYHLH-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN CC#CCN(C)C(=O)c1cnns1 335125500 346380074 /nfs/dbraw/zinc/38/00/74/346380074.db2.gz RXZZWFGVDDKKSR-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN CC#CCN(C)C(=O)c1cnn(C)c1 335124781 346380221 /nfs/dbraw/zinc/38/02/21/346380221.db2.gz MLSRLBNKQGTLKG-UHFFFAOYSA-N 0 0 191.234 0.515 20 30 ACEDRN C[C@H](CF)NC(=O)c1cc(C#N)c[nH]1 335138404 346380611 /nfs/dbraw/zinc/38/06/11/346380611.db2.gz FUJYMZVGDVLZMF-ZCFIWIBFSA-N 0 0 195.197 0.974 20 30 ACEDRN CC#CCNC(=O)N1CC(F)C1 335132270 346380616 /nfs/dbraw/zinc/38/06/16/346380616.db2.gz SALFCKFPRRWOND-UHFFFAOYSA-N 0 0 170.187 0.373 20 30 ACEDRN CCCCn1cnc(C#N)cc1=O 335362541 346391720 /nfs/dbraw/zinc/39/17/20/346391720.db2.gz QRAQPRRWGKVLCU-UHFFFAOYSA-N 0 0 177.207 0.915 20 30 ACEDRN Cc1cc(C#N)c(=O)n(CCCO)c1 335461173 346399152 /nfs/dbraw/zinc/39/91/52/346399152.db2.gz ABXWSOKCYFXLSK-UHFFFAOYSA-N 0 0 192.218 0.411 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)C(C)(C)C#N)CO1 335650041 346411584 /nfs/dbraw/zinc/41/15/84/346411584.db2.gz QDXDVUPLPQBNRW-SFYZADRCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)C(C)(C)C#N)CO1 335650040 346411668 /nfs/dbraw/zinc/41/16/68/346411668.db2.gz QDXDVUPLPQBNRW-JGVFFNPUSA-N 0 0 196.250 0.830 20 30 ACEDRN Cc1ccn(C[C@@H](C)O)c(=O)c1C#N 335702000 346414893 /nfs/dbraw/zinc/41/48/93/346414893.db2.gz ZIMINXFGONCPQC-MRVPVSSYSA-N 0 0 192.218 0.409 20 30 ACEDRN Cc1ccn(C[C@H](C)O)c(=O)c1C#N 335702001 346414897 /nfs/dbraw/zinc/41/48/97/346414897.db2.gz ZIMINXFGONCPQC-QMMMGPOBSA-N 0 0 192.218 0.409 20 30 ACEDRN CC#CCN1CCc2n[nH]cc2C1 335715664 346415646 /nfs/dbraw/zinc/41/56/46/346415646.db2.gz NRJFGHDZCBLUFK-UHFFFAOYSA-N 0 0 175.235 0.791 20 30 ACEDRN CC#CCNC(=O)c1ccc[nH]c1=O 335716473 346415734 /nfs/dbraw/zinc/41/57/34/346415734.db2.gz YTRARNHZHLKOIA-UHFFFAOYSA-N 0 0 190.202 0.540 20 30 ACEDRN CC(C)N1CC[C@@H](N(C)CC#N)C1=O 335724618 346416302 /nfs/dbraw/zinc/41/63/02/346416302.db2.gz NJQNLXOAUKJSNU-SECBINFHSA-N 0 0 195.266 0.451 20 30 ACEDRN CC(C)OCC(=O)N1CC(C)(C#N)C1 335727086 346416411 /nfs/dbraw/zinc/41/64/11/346416411.db2.gz PIZGWDWTTHWRQP-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC(C)OC(=O)c1cnn(C)c1C#N 335719380 346416416 /nfs/dbraw/zinc/41/64/16/346416416.db2.gz FNDPYNQUIFLFJP-UHFFFAOYSA-N 0 0 193.206 0.857 20 30 ACEDRN CN(CC#N)C(=O)CC1(O)CCCC1 335735317 346417036 /nfs/dbraw/zinc/41/70/36/346417036.db2.gz XYXJBUFBKRQIPE-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN Cc1nn(CC2(O)CCC2)cc1C#N 335906136 346427040 /nfs/dbraw/zinc/42/70/40/346427040.db2.gz QNEDWEVTWLUOHU-UHFFFAOYSA-N 0 0 191.234 0.978 20 30 ACEDRN CC#CCNC(=O)c1cc(C)n(C)n1 335936111 346428848 /nfs/dbraw/zinc/42/88/48/346428848.db2.gz OHBPMIGKPNMYAF-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C[C@H](CF)NC(=O)c1c[nH]c(C#N)c1 335987042 346432099 /nfs/dbraw/zinc/43/20/99/346432099.db2.gz VRLNWDAHMUNZDZ-ZCFIWIBFSA-N 0 0 195.197 0.974 20 30 ACEDRN Cc1nn(CCF)c(=O)c(C#N)c1C 336127816 346440283 /nfs/dbraw/zinc/44/02/83/346440283.db2.gz YCBRWPLDSVXANA-UHFFFAOYSA-N 0 0 195.197 0.701 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCC[C@@H](O)C1 336159610 346441534 /nfs/dbraw/zinc/44/15/34/346441534.db2.gz YFCIQEJJQJXAJX-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCC[C@H](O)C1 336159611 346441651 /nfs/dbraw/zinc/44/16/51/346441651.db2.gz YFCIQEJJQJXAJX-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCC[C@@H](O)C1 336159612 346441657 /nfs/dbraw/zinc/44/16/57/346441657.db2.gz YFCIQEJJQJXAJX-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN CCc1cc(C(=O)N(C)CC#N)[nH]n1 336168396 346441718 /nfs/dbraw/zinc/44/17/18/346441718.db2.gz OFWVTRJGUOGTCR-UHFFFAOYSA-N 0 0 192.222 0.568 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCC[C@H](O)C1 336159609 346441745 /nfs/dbraw/zinc/44/17/45/346441745.db2.gz YFCIQEJJQJXAJX-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN Cc1ccn(C)c1C(=O)N(C)CC#N 336159517 346441771 /nfs/dbraw/zinc/44/17/71/346441771.db2.gz LNGBJRVNKCGHQP-UHFFFAOYSA-N 0 0 191.234 0.929 20 30 ACEDRN N#CCNC(=O)c1cc(C2CC2)no1 336172235 346442416 /nfs/dbraw/zinc/44/24/16/346442416.db2.gz WPPPAYNOLQYBNN-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN CCCNC(=O)c1cnn(C)c1C#N 336217329 346445783 /nfs/dbraw/zinc/44/57/83/346445783.db2.gz KCROKBDWUOTDIE-UHFFFAOYSA-N 0 0 192.222 0.432 20 30 ACEDRN CC(C)NC(=O)c1cnn(C)c1C#N 336451529 346463503 /nfs/dbraw/zinc/46/35/03/346463503.db2.gz KXDKQWAJFWHMRX-UHFFFAOYSA-N 0 0 192.222 0.430 20 30 ACEDRN CC#CCn1ncc2c1C[C@H](O)CC2 336479189 346465966 /nfs/dbraw/zinc/46/59/66/346465966.db2.gz PMDUKSIJWXOSKE-SNVBAGLBSA-N 0 0 190.246 0.756 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1CCO[C@@H]1C 336486891 346467250 /nfs/dbraw/zinc/46/72/50/346467250.db2.gz PHHUMFFTZSOCJB-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN CC[C@H]1C(=O)N(CC)CCN1CC#N 336490338 346467297 /nfs/dbraw/zinc/46/72/97/346467297.db2.gz RTTVAECQRIGIBD-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCC[C@@H]1F 336486542 346467381 /nfs/dbraw/zinc/46/73/81/346467381.db2.gz ITTAPISMZZIBNF-NKWVEPMBSA-N 0 0 170.187 0.907 20 30 ACEDRN CC[C@@H]1C(=O)N(CC)CCN1CC#N 336490337 346467396 /nfs/dbraw/zinc/46/73/96/346467396.db2.gz RTTVAECQRIGIBD-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CC(C)NC(=O)Cn1ccc(C#N)c1 336626623 346480536 /nfs/dbraw/zinc/48/05/36/346480536.db2.gz WQUKSGWYPAYWLE-UHFFFAOYSA-N 0 0 191.234 0.884 20 30 ACEDRN COC(=O)[C@@H](NCC#N)C1CC1 379337422 346502454 /nfs/dbraw/zinc/50/24/54/346502454.db2.gz XHBSHALFMVGZTH-ZETCQYMHSA-N 0 0 168.196 0.051 20 30 ACEDRN C=CCOCc1nc(COC)no1 349604301 346481658 /nfs/dbraw/zinc/48/16/58/346481658.db2.gz QNGATMIQXFLEPS-UHFFFAOYSA-N 0 0 184.195 0.919 20 30 ACEDRN C=CCCc1nc(-c2nc[nH]n2)no1 349808062 346482302 /nfs/dbraw/zinc/48/23/02/346482302.db2.gz NDNGRYSJRULSFP-UHFFFAOYSA-N 0 0 191.194 0.973 20 30 ACEDRN C=CCN1C[C@@H](F)C[C@H]1C(=O)OC 378670552 346482849 /nfs/dbraw/zinc/48/28/49/346482849.db2.gz JTXQSSSJKHXARV-YUMQZZPRSA-N 0 0 187.214 0.758 20 30 ACEDRN CC(C)(CO)[C@H](NCC#N)C1CC1 378755724 346484024 /nfs/dbraw/zinc/48/40/24/346484024.db2.gz SCBOLLBFXRRASM-SECBINFHSA-N 0 0 182.267 0.897 20 30 ACEDRN COCC1(NC(=O)[C@@H](C)C#N)CCC1 378686637 346484047 /nfs/dbraw/zinc/48/40/47/346484047.db2.gz FIQHGYPVLKASNS-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN COCC1(NC(=O)[C@H](C)C#N)CCC1 378686636 346484080 /nfs/dbraw/zinc/48/40/80/346484080.db2.gz FIQHGYPVLKASNS-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(CO)[C@@H](NCC#N)C1CC1 378755725 346484086 /nfs/dbraw/zinc/48/40/86/346484086.db2.gz SCBOLLBFXRRASM-VIFPVBQESA-N 0 0 182.267 0.897 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1C[C@H]1C 378681186 346484200 /nfs/dbraw/zinc/48/42/00/346484200.db2.gz WJPYIYLFRSLKPC-BWZBUEFSSA-N 0 0 169.224 0.306 20 30 ACEDRN N#CCCOCCn1ncsc1=O 378779746 346484746 /nfs/dbraw/zinc/48/47/46/346484746.db2.gz GXMVWNVJNMIMNL-UHFFFAOYSA-N 0 0 199.235 0.235 20 30 ACEDRN C=CCOCCN(C)CC(=O)OC 378862768 346485027 /nfs/dbraw/zinc/48/50/27/346485027.db2.gz UICIMKMGGVGPOW-UHFFFAOYSA-N 0 0 187.239 0.294 20 30 ACEDRN CNC(=S)NN=C(C)c1cc[nH]n1 378851789 346485201 /nfs/dbraw/zinc/48/52/01/346485201.db2.gz GGHZUPKEMCYXJD-UHFFFAOYSA-N 0 0 197.267 0.228 20 30 ACEDRN N#CCCOCCSc1c[nH]nn1 378864869 346485377 /nfs/dbraw/zinc/48/53/77/346485377.db2.gz YEGZRTHPQQINPL-UHFFFAOYSA-N 0 0 198.251 0.827 20 30 ACEDRN CN(CC#N)CCOCCC#N 378855818 346485414 /nfs/dbraw/zinc/48/54/14/346485414.db2.gz KGZDQINAQDIOLD-UHFFFAOYSA-N 0 0 167.212 0.372 20 30 ACEDRN CC[N@H+](CC1(C#N)CC1)[C@@H](C)CO 378874905 346485949 /nfs/dbraw/zinc/48/59/49/346485949.db2.gz XSVVXSTUVLWUJR-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@@H](O)C[N@H+](C)CCOCCC#N 378872419 346486128 /nfs/dbraw/zinc/48/61/28/346486128.db2.gz RCDGAGHWNKVMIP-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN C[C@H](O)C[N@H+](C)CCOCCC#N 378872420 346486271 /nfs/dbraw/zinc/48/62/71/346486271.db2.gz RCDGAGHWNKVMIP-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN N#CCCCC(=O)NCCF 378935348 346486649 /nfs/dbraw/zinc/48/66/49/346486649.db2.gz ZHVBWMACKYYOAK-UHFFFAOYSA-N 0 0 158.176 0.766 20 30 ACEDRN O=C1N=NCN1N=CC1CC1 378910707 346486695 /nfs/dbraw/zinc/48/66/95/346486695.db2.gz JDYZPNLGGHELHP-UHFFFAOYSA-N 0 0 152.157 0.228 20 30 ACEDRN C1CC(=NNC2CC2)CO1 378965229 346487529 /nfs/dbraw/zinc/48/75/29/346487529.db2.gz XODDDAHYVMXXLZ-UHFFFAOYSA-N 0 0 140.186 0.515 20 30 ACEDRN CON=Cc1cn(C)[nH]c1=O 378975075 346487963 /nfs/dbraw/zinc/48/79/63/346487963.db2.gz NCGOBZYRLJZFOM-UHFFFAOYSA-N 0 0 155.157 0.106 20 30 ACEDRN CC[C@H](CO)N(C)C(=O)[C@@H](C)C#N 379010362 346488411 /nfs/dbraw/zinc/48/84/11/346488411.db2.gz LICQSDYJVVHOQK-JGVFFNPUSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](CO)N(C)C(=O)[C@H](C)C#N 379010363 346488532 /nfs/dbraw/zinc/48/85/32/346488532.db2.gz LICQSDYJVVHOQK-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)[C@H](CC)CO 379012301 346488333 /nfs/dbraw/zinc/48/83/33/346488333.db2.gz NTEFNEHOGCKLNA-DTWKUNHWSA-N 0 0 198.266 0.765 20 30 ACEDRN CON=CC(=O)NC(C)C 378981258 346488381 /nfs/dbraw/zinc/48/83/81/346488381.db2.gz JHGJVUGIHUUNGM-UHFFFAOYSA-N 0 0 144.174 0.143 20 30 ACEDRN CC[C@@H](CO)N(C)C(=O)[C@@H](C#N)CC 379012300 346488420 /nfs/dbraw/zinc/48/84/20/346488420.db2.gz NTEFNEHOGCKLNA-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)[C@H](CC)CO 379012303 346488500 /nfs/dbraw/zinc/48/85/00/346488500.db2.gz NTEFNEHOGCKLNA-RKDXNWHRSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](CO)N(C)C(=O)[C@@H](C)C#N 379010364 346488578 /nfs/dbraw/zinc/48/85/78/346488578.db2.gz LICQSDYJVVHOQK-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@H](CO)N(C)C(=O)[C@H](C)C#N 379010361 346488680 /nfs/dbraw/zinc/48/86/80/346488680.db2.gz LICQSDYJVVHOQK-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)[C@@H](CC)CO 379012302 346488703 /nfs/dbraw/zinc/48/87/03/346488703.db2.gz NTEFNEHOGCKLNA-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN CCOCC(C)(C)NC(=O)CC#N 379123824 346489186 /nfs/dbraw/zinc/48/91/86/346489186.db2.gz PVCSYSVZZINOGD-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC[C@@H](CO)N(C)CCC#N 379169814 346489209 /nfs/dbraw/zinc/48/92/09/346489209.db2.gz OQBGAXAIXJBBIO-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN CC[C@H](CO)N(C)CCC#N 379169813 346489223 /nfs/dbraw/zinc/48/92/23/346489223.db2.gz OQBGAXAIXJBBIO-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN COCCSC[C@H](O)CC#N 379229433 346489912 /nfs/dbraw/zinc/48/99/12/346489912.db2.gz OBWARESMUSYJHW-SSDOTTSWSA-N 0 0 175.253 0.641 20 30 ACEDRN C=CCCC(=O)NCCOC 379231049 346490057 /nfs/dbraw/zinc/49/00/57/346490057.db2.gz OWJFFKIGOTXQBL-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=CCSCC1(CO)COC1 379226811 346490146 /nfs/dbraw/zinc/49/01/46/346490146.db2.gz MTKQNLKJBCTHIR-UHFFFAOYSA-N 0 0 174.265 0.915 20 30 ACEDRN C=CCOCCCC(=O)NC 379256898 346490539 /nfs/dbraw/zinc/49/05/39/346490539.db2.gz JWSNIFPKNXITGZ-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=CCNC(=O)COCC=C 379259295 346490678 /nfs/dbraw/zinc/49/06/78/346490678.db2.gz LLNAGBZCWFYEDW-UHFFFAOYSA-N 0 0 155.197 0.491 20 30 ACEDRN C=CCNC(=O)C[S@](=O)CC 379292487 346491156 /nfs/dbraw/zinc/49/11/56/346491156.db2.gz KVWNYLCUYVBEDV-LLVKDONJSA-N 0 0 175.253 0.057 20 30 ACEDRN C#CCON=Cc1c[nH]cn1 379274889 346491191 /nfs/dbraw/zinc/49/11/91/346491191.db2.gz YQSJYKBJWVALNK-UHFFFAOYSA-N 0 0 149.153 0.393 20 30 ACEDRN C=CCNC(=O)C[S@@](=O)CC 379292488 346491433 /nfs/dbraw/zinc/49/14/33/346491433.db2.gz KVWNYLCUYVBEDV-NSHDSACASA-N 0 0 175.253 0.057 20 30 ACEDRN CSC[C@H](O)CN(C)CC#N 379309036 346491999 /nfs/dbraw/zinc/49/19/99/346491999.db2.gz YATSDJACTHNVDA-SSDOTTSWSA-N 0 0 174.269 0.166 20 30 ACEDRN C=CCSCCCS(N)(=O)=O 379303630 346492121 /nfs/dbraw/zinc/49/21/21/346492121.db2.gz RCVRXXXYFWXRIT-UHFFFAOYSA-N 0 0 195.309 0.584 20 30 ACEDRN CSC[C@@H](O)CN(C)CC#N 379309037 346492230 /nfs/dbraw/zinc/49/22/30/346492230.db2.gz YATSDJACTHNVDA-ZETCQYMHSA-N 0 0 174.269 0.166 20 30 ACEDRN CC(C)(O)CCNC(=O)CC#N 379312526 346492745 /nfs/dbraw/zinc/49/27/45/346492745.db2.gz AOSSMUHWGJNESS-UHFFFAOYSA-N 0 0 170.212 0.177 20 30 ACEDRN CCC(=O)N[C@@](C)(C#N)COC 379314686 346493901 /nfs/dbraw/zinc/49/39/01/346493901.db2.gz OZBAWYKUBALFRT-QMMMGPOBSA-N 0 0 170.212 0.441 20 30 ACEDRN CCC(=O)N[C@](C)(C#N)COC 379314685 346493982 /nfs/dbraw/zinc/49/39/82/346493982.db2.gz OZBAWYKUBALFRT-MRVPVSSYSA-N 0 0 170.212 0.441 20 30 ACEDRN C=C[C@H](C)NC(=O)CSCC#N 379318008 346494329 /nfs/dbraw/zinc/49/43/29/346494329.db2.gz IVUPJNZIEHPNKT-ZETCQYMHSA-N 0 0 184.264 0.934 20 30 ACEDRN C=C[C@@H](C)NC(=O)CSCC#N 379318007 346494380 /nfs/dbraw/zinc/49/43/80/346494380.db2.gz IVUPJNZIEHPNKT-SSDOTTSWSA-N 0 0 184.264 0.934 20 30 ACEDRN C=CCCCS(=O)(=O)NCC#N 379319739 346495153 /nfs/dbraw/zinc/49/51/53/346495153.db2.gz SCMADGWMLOTHPX-UHFFFAOYSA-N 0 0 188.252 0.396 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C 379320409 346495458 /nfs/dbraw/zinc/49/54/58/346495458.db2.gz WJPYIYLFRSLKPC-RNJXMRFFSA-N 0 0 169.224 0.306 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C 379320410 346495597 /nfs/dbraw/zinc/49/55/97/346495597.db2.gz WJPYIYLFRSLKPC-XLPZGREQSA-N 0 0 169.224 0.306 20 30 ACEDRN CCCN(CCC#N)CC(N)=O 379320376 346495819 /nfs/dbraw/zinc/49/58/19/346495819.db2.gz WGJWPSGYKGTSAG-UHFFFAOYSA-N 0 0 169.228 0.097 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@H]1C 379320408 346495874 /nfs/dbraw/zinc/49/58/74/346495874.db2.gz WJPYIYLFRSLKPC-PRJMDXOYSA-N 0 0 169.224 0.306 20 30 ACEDRN C=CCCOCC(=O)N1CCC1 379323667 346496485 /nfs/dbraw/zinc/49/64/85/346496485.db2.gz RZYLQXBBAPIAGS-UHFFFAOYSA-N 0 0 169.224 0.811 20 30 ACEDRN COCC1(C)CN(CCC#N)C1 379327756 346498035 /nfs/dbraw/zinc/49/80/35/346498035.db2.gz MEWKTOOOKXKVEB-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN N#CCSCC(=O)NC1CCC1 379327770 346498053 /nfs/dbraw/zinc/49/80/53/346498053.db2.gz MIGXKPFRPBZLDY-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN Cc1cc(CNCCC#N)[nH]n1 379327838 346498141 /nfs/dbraw/zinc/49/81/41/346498141.db2.gz MQPKMPUYVZDJED-UHFFFAOYSA-N 0 0 164.212 0.721 20 30 ACEDRN C=CCNC(=O)NC(=O)CSC 379329435 346499317 /nfs/dbraw/zinc/49/93/17/346499317.db2.gz UTVDVOOUIOWMEO-UHFFFAOYSA-N 0 0 188.252 0.361 20 30 ACEDRN N#CCCCNCc1cc[nH]n1 379329871 346499465 /nfs/dbraw/zinc/49/94/65/346499465.db2.gz WGZYQTKGMSFRMV-UHFFFAOYSA-N 0 0 164.212 0.803 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@H]1OCC 379330960 346499866 /nfs/dbraw/zinc/49/98/66/346499866.db2.gz ZACNHOOQEZLUAU-HTQZYQBOSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@@H]1OCC 379330963 346499995 /nfs/dbraw/zinc/49/99/95/346499995.db2.gz ZACNHOOQEZLUAU-YUMQZZPRSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@H]1OCC 379330961 346500093 /nfs/dbraw/zinc/50/00/93/346500093.db2.gz ZACNHOOQEZLUAU-JGVFFNPUSA-N 0 0 169.224 0.714 20 30 ACEDRN CO[C@@H](C)CCNC(=O)CC#N 379331416 346500130 /nfs/dbraw/zinc/50/01/30/346500130.db2.gz CYAXPYPBILVTEA-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@@H]1OCC 379330962 346500148 /nfs/dbraw/zinc/50/01/48/346500148.db2.gz ZACNHOOQEZLUAU-SFYZADRCSA-N 0 0 169.224 0.714 20 30 ACEDRN CO[C@H](C)CCNC(=O)CC#N 379331415 346500160 /nfs/dbraw/zinc/50/01/60/346500160.db2.gz CYAXPYPBILVTEA-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN CN(CCC#N)C1(CO)CCC1 379331562 346500167 /nfs/dbraw/zinc/50/01/67/346500167.db2.gz FASZPSZLZIGYGP-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN CSC[C@H](O)CN(C)CCC#N 379336050 346501684 /nfs/dbraw/zinc/50/16/84/346501684.db2.gz YRJRHARBFSTYAF-MRVPVSSYSA-N 0 0 188.296 0.556 20 30 ACEDRN CSC[C@@H](O)CN(C)CCC#N 379336051 346501772 /nfs/dbraw/zinc/50/17/72/346501772.db2.gz YRJRHARBFSTYAF-QMMMGPOBSA-N 0 0 188.296 0.556 20 30 ACEDRN N#CCNS(=O)(=O)CCC1CC1 379336206 346501790 /nfs/dbraw/zinc/50/17/90/346501790.db2.gz PBMGCHJEQNOKDO-UHFFFAOYSA-N 0 0 188.252 0.229 20 30 ACEDRN CC#CCNC(C)(C)C(=O)OC 379336378 346501863 /nfs/dbraw/zinc/50/18/63/346501863.db2.gz PYYYOZGMIOHJOB-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN COC(=O)[C@H](NCC#N)C1CC1 379337421 346502320 /nfs/dbraw/zinc/50/23/20/346502320.db2.gz XHBSHALFMVGZTH-SSDOTTSWSA-N 0 0 168.196 0.051 20 30 ACEDRN C=CCN(CCC#N)CCCO 379337491 346502391 /nfs/dbraw/zinc/50/23/91/346502391.db2.gz XSKGGHKIRZFIAD-UHFFFAOYSA-N 0 0 168.240 0.770 20 30 ACEDRN N#CCCCC(=O)NCCCO 379338064 346502896 /nfs/dbraw/zinc/50/28/96/346502896.db2.gz BUOWALYTGQUPTJ-UHFFFAOYSA-N 0 0 170.212 0.179 20 30 ACEDRN N#CCCCNC(=O)NCCF 379338222 346502902 /nfs/dbraw/zinc/50/29/02/346502902.db2.gz FWYVYKQJWSNFBF-UHFFFAOYSA-N 0 0 173.191 0.559 20 30 ACEDRN C=CCN(CCC#N)S(C)(=O)=O 379339162 346503602 /nfs/dbraw/zinc/50/36/02/346503602.db2.gz YFCLKLJNHIOKCL-UHFFFAOYSA-N 0 0 188.252 0.348 20 30 ACEDRN CCN(CCC#N)CCn1cncn1 379341168 346503653 /nfs/dbraw/zinc/50/36/53/346503653.db2.gz ZFUPHMPQUKSEMM-UHFFFAOYSA-N 0 0 193.254 0.514 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CC=CC1 379354148 346504807 /nfs/dbraw/zinc/50/48/07/346504807.db2.gz HOYLXBOZZYWOFE-SECBINFHSA-N 0 0 181.235 0.616 20 30 ACEDRN C=CCn1nnnc1S[C@@H](C)C#N 379355331 346504924 /nfs/dbraw/zinc/50/49/24/346504924.db2.gz LGKWKUDCYKXHQY-LURJTMIESA-N 0 0 195.251 0.863 20 30 ACEDRN C=CCn1nnnc1S[C@H](C)C#N 379355332 346505118 /nfs/dbraw/zinc/50/51/18/346505118.db2.gz LGKWKUDCYKXHQY-ZCFIWIBFSA-N 0 0 195.251 0.863 20 30 ACEDRN Cc1noc(OC[C@H](O)CC#N)n1 379353200 346505224 /nfs/dbraw/zinc/50/52/24/346505224.db2.gz ABVYYOAQWAVNAW-ZCFIWIBFSA-N 0 0 183.167 0.031 20 30 ACEDRN N#CCCCCNC(=O)NCCF 379357259 346505623 /nfs/dbraw/zinc/50/56/23/346505623.db2.gz QYTMTQFTTGGCEE-UHFFFAOYSA-N 0 0 187.218 0.949 20 30 ACEDRN C[C@@H]1CSCC1N=Nc1nc[nH]n1 379357835 346505822 /nfs/dbraw/zinc/50/58/22/346505822.db2.gz STXOKCUYOVKTKK-RXMQYKEDSA-N 0 0 197.267 0.956 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC(F)(F)F 379356834 346505833 /nfs/dbraw/zinc/50/58/33/346505833.db2.gz PMYRKAZRJJLYAU-RXMQYKEDSA-N 0 0 197.156 0.602 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CCCC1 379356017 346505851 /nfs/dbraw/zinc/50/58/51/346505851.db2.gz MWOMMYFGFZEALW-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@H]1CSCC1N=Nc1nc[nH]n1 379357836 346505933 /nfs/dbraw/zinc/50/59/33/346505933.db2.gz STXOKCUYOVKTKK-YFKPBYRVSA-N 0 0 197.267 0.956 20 30 ACEDRN N#CCCCSc1n[nH]c(CO)n1 379359818 346506253 /nfs/dbraw/zinc/50/62/53/346506253.db2.gz ZXCVVDBUKLQUFF-UHFFFAOYSA-N 0 0 198.251 0.693 20 30 ACEDRN CC[C@H](C#N)NC(=O)CSCC#N 379360806 346506280 /nfs/dbraw/zinc/50/62/80/346506280.db2.gz DABQOXRRZKXBSL-SSDOTTSWSA-N 0 0 197.263 0.662 20 30 ACEDRN C=CCCC(=O)NCCCC(N)=O 379359483 346506301 /nfs/dbraw/zinc/50/63/01/346506301.db2.gz YRXIUHPCWPKGTB-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN N#CCC(=O)NCCCOC(F)F 379359663 346506347 /nfs/dbraw/zinc/50/63/47/346506347.db2.gz ZINYTPBCWIHCET-UHFFFAOYSA-N 0 0 192.165 0.646 20 30 ACEDRN N#CCCN(CC1CC1)C(=O)CO 379360639 346506575 /nfs/dbraw/zinc/50/65/75/346506575.db2.gz BPGPLZWNUYKOKA-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN CN(CCC#N)C[C@@H]1CCC(=O)N1 379362349 346506960 /nfs/dbraw/zinc/50/69/60/346506960.db2.gz DMFYYDPUVCUZGG-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN O=C1N=NCN1N=Cc1cncs1 379361509 346507037 /nfs/dbraw/zinc/50/70/37/346507037.db2.gz CNQLJFWBSYVJJM-UHFFFAOYSA-N 0 0 195.207 0.322 20 30 ACEDRN C[C@H](CO)N(C)C(=O)CCCC#N 379367221 346507722 /nfs/dbraw/zinc/50/77/22/346507722.db2.gz UJVXTGFHRRZXTN-MRVPVSSYSA-N 0 0 184.239 0.519 20 30 ACEDRN Cn1nnc(CSCCCC#N)n1 379365556 346507891 /nfs/dbraw/zinc/50/78/91/346507891.db2.gz PHHYYDYSXIBUGC-UHFFFAOYSA-N 0 0 197.267 0.747 20 30 ACEDRN CC[C@@H](OC)C(=O)NC[C@H](C)C#N 379375016 346509148 /nfs/dbraw/zinc/50/91/48/346509148.db2.gz OEJIVCHWKODJRS-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CCN(Cc1cc[nH]n1)C1CC1 379373873 346508690 /nfs/dbraw/zinc/50/86/90/346508690.db2.gz MBJWPRPGKYRZEI-UHFFFAOYSA-N 0 0 176.223 0.898 20 30 ACEDRN O=C1N=NCN1N=C[C@H]1CCSC1 379371876 346508774 /nfs/dbraw/zinc/50/87/74/346508774.db2.gz IOPJXUSCIPYCBX-ZCFIWIBFSA-N 0 0 198.251 0.571 20 30 ACEDRN C=CCOCC(=O)NCCOCC 379371591 346508790 /nfs/dbraw/zinc/50/87/90/346508790.db2.gz IFFLPSXINWSPCZ-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN C=CCCCn1cnnc1[S@](C)=O 379374156 346508809 /nfs/dbraw/zinc/50/88/09/346508809.db2.gz MOXPOTBEOIELSU-ZDUSSCGKSA-N 0 0 199.279 0.982 20 30 ACEDRN C=CCCCn1cnnc1[S@@](C)=O 379374155 346508892 /nfs/dbraw/zinc/50/88/92/346508892.db2.gz MOXPOTBEOIELSU-CYBMUJFWSA-N 0 0 199.279 0.982 20 30 ACEDRN O=C1N=NCN1N=C[C@@H]1CCSC1 379371875 346508898 /nfs/dbraw/zinc/50/88/98/346508898.db2.gz IOPJXUSCIPYCBX-LURJTMIESA-N 0 0 198.251 0.571 20 30 ACEDRN CC[C@@H](OC)C(=O)NC[C@@H](C)C#N 379375017 346509170 /nfs/dbraw/zinc/50/91/70/346509170.db2.gz OEJIVCHWKODJRS-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@H](OC)C(=O)NC[C@H](C)C#N 379375018 346509212 /nfs/dbraw/zinc/50/92/12/346509212.db2.gz OEJIVCHWKODJRS-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CC1(CNCc2cc[nH]n2)CC1 379374840 346509226 /nfs/dbraw/zinc/50/92/26/346509226.db2.gz NQBHZKCFEZIWKQ-UHFFFAOYSA-N 0 0 176.223 0.803 20 30 ACEDRN CC[C@H](OC)C(=O)NC[C@@H](C)C#N 379375019 346509470 /nfs/dbraw/zinc/50/94/70/346509470.db2.gz OEJIVCHWKODJRS-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN N#CCCCN1CC[C@@](F)(CO)C1 379375122 346509605 /nfs/dbraw/zinc/50/96/05/346509605.db2.gz ONLMQXASLYIWJT-VIFPVBQESA-N 0 0 186.230 0.696 20 30 ACEDRN N#CCCCN1CC[C@](F)(CO)C1 379375121 346509633 /nfs/dbraw/zinc/50/96/33/346509633.db2.gz ONLMQXASLYIWJT-SECBINFHSA-N 0 0 186.230 0.696 20 30 ACEDRN CC[C@@H](O)CCCNC(=O)CC#N 379379399 346510017 /nfs/dbraw/zinc/51/00/17/346510017.db2.gz AXIJFKCOUAHASB-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN C[C@H](CC#N)NC(=O)COC(F)F 379380237 346510516 /nfs/dbraw/zinc/51/05/16/346510516.db2.gz DLPQPYGWJKRTNB-RXMQYKEDSA-N 0 0 192.165 0.644 20 30 ACEDRN C=CCNC(=O)NCc1cocn1 379381093 346510606 /nfs/dbraw/zinc/51/06/06/346510606.db2.gz GHEBVEGZVFMDCY-UHFFFAOYSA-N 0 0 181.195 0.660 20 30 ACEDRN CCO[C@H](C)C(=O)N[C@@H](C#N)CC 379380027 346510760 /nfs/dbraw/zinc/51/07/60/346510760.db2.gz BPMXZXUDHFRSCG-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN C[C@@H](CC#N)NC(=O)COC(F)F 379380240 346510810 /nfs/dbraw/zinc/51/08/10/346510810.db2.gz DLPQPYGWJKRTNB-YFKPBYRVSA-N 0 0 192.165 0.644 20 30 ACEDRN CCO[C@@H](C)C(=O)N[C@@H](C#N)CC 379380029 346510842 /nfs/dbraw/zinc/51/08/42/346510842.db2.gz BPMXZXUDHFRSCG-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN CCC[C@](C)(CO)NC(=O)CC#N 379383663 346511134 /nfs/dbraw/zinc/51/11/34/346511134.db2.gz GMIVFIOXFYATNW-SECBINFHSA-N 0 0 184.239 0.567 20 30 ACEDRN CCN(CC#N)C(=O)CSCC#N 379384258 346511235 /nfs/dbraw/zinc/51/12/35/346511235.db2.gz NINHNFYZMFEREQ-UHFFFAOYSA-N 0 0 197.263 0.615 20 30 ACEDRN CCC[C@@](C)(CO)NC(=O)CC#N 379383664 346511566 /nfs/dbraw/zinc/51/15/66/346511566.db2.gz GMIVFIOXFYATNW-VIFPVBQESA-N 0 0 184.239 0.567 20 30 ACEDRN C=CCNC(=O)Cc1cnn(C)c1 379383870 346511620 /nfs/dbraw/zinc/51/16/20/346511620.db2.gz LTIAOSVWDCGSTG-UHFFFAOYSA-N 0 0 179.223 0.265 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCC1CC1 379385550 346512195 /nfs/dbraw/zinc/51/21/95/346512195.db2.gz UFNCYOJDORSRLU-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN CC(C)C(=O)NCCN(C)CC#N 379388533 346512585 /nfs/dbraw/zinc/51/25/85/346512585.db2.gz JNTLSAFUTVRGKW-UHFFFAOYSA-N 0 0 183.255 0.214 20 30 ACEDRN C=CCNC(=O)c1c[nH]nc1CC 379387165 346512673 /nfs/dbraw/zinc/51/26/73/346512673.db2.gz GTQSGCURDSIMSG-UHFFFAOYSA-N 0 0 179.223 0.888 20 30 ACEDRN C[C@H](CC#N)NC(=O)C(C)(C)CO 379387030 346512683 /nfs/dbraw/zinc/51/26/83/346512683.db2.gz ZSHHLMJYMZUAGL-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN COC[C@@H](NC(=O)CC#N)C1CC1 379387635 346512932 /nfs/dbraw/zinc/51/29/32/346512932.db2.gz HWASJDNCUWLFKS-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN COC[C@H](NC(=O)CC#N)C1CC1 379387636 346513017 /nfs/dbraw/zinc/51/30/17/346513017.db2.gz HWASJDNCUWLFKS-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(C)CCC1 379387914 346513049 /nfs/dbraw/zinc/51/30/49/346513049.db2.gz IJUXMVINYJXBCP-MRVPVSSYSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C(C)(C)CO 379387031 346513077 /nfs/dbraw/zinc/51/30/77/346513077.db2.gz ZSHHLMJYMZUAGL-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H](C)C#N 379389504 346513407 /nfs/dbraw/zinc/51/34/07/346513407.db2.gz LTVSURFOCKEMKP-YUMQZZPRSA-N 0 0 179.223 0.955 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H](C)C#N 379389503 346513411 /nfs/dbraw/zinc/51/34/11/346513411.db2.gz LTVSURFOCKEMKP-SFYZADRCSA-N 0 0 179.223 0.955 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H](C)C#N 379389501 346513503 /nfs/dbraw/zinc/51/35/03/346513503.db2.gz LTVSURFOCKEMKP-HTQZYQBOSA-N 0 0 179.223 0.955 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H](C)C#N 379389502 346513528 /nfs/dbraw/zinc/51/35/28/346513528.db2.gz LTVSURFOCKEMKP-JGVFFNPUSA-N 0 0 179.223 0.955 20 30 ACEDRN CC(C)[C@@H](O)CNC(=O)[C@H](C)C#N 379391496 346513937 /nfs/dbraw/zinc/51/39/37/346513937.db2.gz PSSLTMSMIBYJKG-SFYZADRCSA-N 0 0 184.239 0.279 20 30 ACEDRN CN(C)C(=O)CN(CC#N)C1CC1 379392342 346514009 /nfs/dbraw/zinc/51/40/09/346514009.db2.gz RQYJYQSPSORUAE-UHFFFAOYSA-N 0 0 181.239 0.063 20 30 ACEDRN COCC1(NC(=O)[C@H](C)C#N)CC1 379392174 346514068 /nfs/dbraw/zinc/51/40/68/346514068.db2.gz RGPLRKQSWCMASQ-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(C)[C@@H](O)CNC(=O)[C@@H](C)C#N 379391497 346514148 /nfs/dbraw/zinc/51/41/48/346514148.db2.gz PSSLTMSMIBYJKG-YUMQZZPRSA-N 0 0 184.239 0.279 20 30 ACEDRN CC(C)[C@H](O)CNC(=O)[C@H](C)C#N 379391494 346514229 /nfs/dbraw/zinc/51/42/29/346514229.db2.gz PSSLTMSMIBYJKG-HTQZYQBOSA-N 0 0 184.239 0.279 20 30 ACEDRN CCOC(=O)CCCN(C)CC#N 379391503 346514249 /nfs/dbraw/zinc/51/42/49/346514249.db2.gz PTNGVMDZVKUCHI-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN COCC1(NC(=O)[C@@H](C)C#N)CC1 379392175 346514399 /nfs/dbraw/zinc/51/43/99/346514399.db2.gz RGPLRKQSWCMASQ-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN CN(CCC#N)Cc1cnnn1C 379393142 346514416 /nfs/dbraw/zinc/51/44/16/346514416.db2.gz UBLCHEGYTDVDMJ-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN CC(C)[C@H](O)CNC(=O)[C@@H](C)C#N 379391495 346514440 /nfs/dbraw/zinc/51/44/40/346514440.db2.gz PSSLTMSMIBYJKG-JGVFFNPUSA-N 0 0 184.239 0.279 20 30 ACEDRN CC#CCN(C)CC(=O)NC(C)C 379392693 346514483 /nfs/dbraw/zinc/51/44/83/346514483.db2.gz SLUJVLGIIZICNH-UHFFFAOYSA-N 0 0 182.267 0.466 20 30 ACEDRN C=CCNC(=O)CCCC(=O)OC 379395204 346514732 /nfs/dbraw/zinc/51/47/32/346514732.db2.gz YUYUEKPFCDWDII-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CC#CCNC(=O)CSCC(C)=O 379394178 346514775 /nfs/dbraw/zinc/51/47/75/346514775.db2.gz WPSKEPZLIDLYBC-UHFFFAOYSA-N 0 0 199.275 0.448 20 30 ACEDRN C=CCOCC(=O)NCCCC#N 379395260 346515201 /nfs/dbraw/zinc/51/52/01/346515201.db2.gz YZWIGMPTPIFRKH-UHFFFAOYSA-N 0 0 182.223 0.609 20 30 ACEDRN C=CCCn1cc(C(=O)OC)nn1 379394135 346515213 /nfs/dbraw/zinc/51/52/13/346515213.db2.gz WNULKQZANSZYJV-UHFFFAOYSA-N 0 0 181.195 0.641 20 30 ACEDRN CCN(CC#N)Cc1ccnn1C 379398215 346515735 /nfs/dbraw/zinc/51/57/35/346515735.db2.gz RZDXAMXAWVMKHN-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN C=CCN(CCC#N)C(=O)COC 379397809 346515660 /nfs/dbraw/zinc/51/56/60/346515660.db2.gz PSXUVKTWEDIQIB-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN COC(=O)C(C)(C)NCCCC#N 379396614 346515932 /nfs/dbraw/zinc/51/59/32/346515932.db2.gz CUVDRBRGSFCXKN-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCC[C@H](O)CC(=O)N[C@@H](C)C#N 379399321 346516330 /nfs/dbraw/zinc/51/63/30/346516330.db2.gz GUGXGLFQHNUUMJ-YUMQZZPRSA-N 0 0 184.239 0.566 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H](O)C1CC1 379398246 346516408 /nfs/dbraw/zinc/51/64/08/346516408.db2.gz SFKCJPCZJBAKCM-SVRRBLITSA-N 0 0 182.223 0.033 20 30 ACEDRN CCC[C@@H](O)CC(=O)N[C@@H](C)C#N 379399320 346516504 /nfs/dbraw/zinc/51/65/04/346516504.db2.gz GUGXGLFQHNUUMJ-JGVFFNPUSA-N 0 0 184.239 0.566 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H](O)C1CC1 379398244 346516661 /nfs/dbraw/zinc/51/66/61/346516661.db2.gz SFKCJPCZJBAKCM-HTRCEHHLSA-N 0 0 182.223 0.033 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H](O)C1CC1 379398247 346516765 /nfs/dbraw/zinc/51/67/65/346516765.db2.gz SFKCJPCZJBAKCM-XPUUQOCRSA-N 0 0 182.223 0.033 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H](O)C1CC1 379398245 346516854 /nfs/dbraw/zinc/51/68/54/346516854.db2.gz SFKCJPCZJBAKCM-POYBYMJQSA-N 0 0 182.223 0.033 20 30 ACEDRN CC1(C=NN2CC(=O)NC2=O)CC1 379400875 346517246 /nfs/dbraw/zinc/51/72/46/346517246.db2.gz JQBDZAQLJZPEOQ-UHFFFAOYSA-N 0 0 181.195 0.324 20 30 ACEDRN CN(CC#N)C(=O)Cc1cncs1 379401128 346517351 /nfs/dbraw/zinc/51/73/51/346517351.db2.gz KCSLQGOFFLDUOV-UHFFFAOYSA-N 0 0 195.247 0.668 20 30 ACEDRN C=CCOCC(=O)NCC(C)(C)O 379402038 346517359 /nfs/dbraw/zinc/51/73/59/346517359.db2.gz MBYAPNCCAZHLJG-UHFFFAOYSA-N 0 0 187.239 0.076 20 30 ACEDRN CC#CCN(CCCC)CC(N)=O 379401502 346517614 /nfs/dbraw/zinc/51/76/14/346517614.db2.gz KUUZDLLYLRFTAF-UHFFFAOYSA-N 0 0 182.267 0.597 20 30 ACEDRN CCO[C@@H](C)C(=O)NC(C)(C)C#N 379404076 346518065 /nfs/dbraw/zinc/51/80/65/346518065.db2.gz QTJXWIPALLXQFR-ZETCQYMHSA-N 0 0 184.239 0.830 20 30 ACEDRN C=C(C)CCn1cnnc1[S@@](C)=O 379404369 346518073 /nfs/dbraw/zinc/51/80/73/346518073.db2.gz RKCDDQAHQLRRDA-CYBMUJFWSA-N 0 0 199.279 0.982 20 30 ACEDRN C=C(C)CCn1cnnc1[S@](C)=O 379404370 346518232 /nfs/dbraw/zinc/51/82/32/346518232.db2.gz RKCDDQAHQLRRDA-ZDUSSCGKSA-N 0 0 199.279 0.982 20 30 ACEDRN CCO[C@H](C)C(=O)NC(C)(C)C#N 379404075 346518445 /nfs/dbraw/zinc/51/84/45/346518445.db2.gz QTJXWIPALLXQFR-SSDOTTSWSA-N 0 0 184.239 0.830 20 30 ACEDRN C[C@H](CCC#N)Sc1nnnn1C 379404889 346519161 /nfs/dbraw/zinc/51/91/61/346519161.db2.gz SBONCWWYJZMGSF-ZCFIWIBFSA-N 0 0 197.267 0.994 20 30 ACEDRN C=CCCOCC(=O)N(C)CC#N 379405314 346518984 /nfs/dbraw/zinc/51/89/84/346518984.db2.gz TTYDLJLAQUKGMN-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN C=CCNC(=O)CN[C@H](C)CC#N 379406244 346519028 /nfs/dbraw/zinc/51/90/28/346519028.db2.gz VZXBBBBPZFNBSA-MRVPVSSYSA-N 0 0 181.239 0.180 20 30 ACEDRN C[C@@H](CCC#N)Sc1nnnn1C 379404888 346519201 /nfs/dbraw/zinc/51/92/01/346519201.db2.gz SBONCWWYJZMGSF-LURJTMIESA-N 0 0 197.267 0.994 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NC[C@@H](C)C#N 379405479 346519209 /nfs/dbraw/zinc/51/92/09/346519209.db2.gz UDDUSMFGJCZZKV-JGVFFNPUSA-N 0 0 184.239 0.279 20 30 ACEDRN C=CCNC(=O)CN[C@@H](C)CC#N 379406245 346519266 /nfs/dbraw/zinc/51/92/66/346519266.db2.gz VZXBBBBPZFNBSA-QMMMGPOBSA-N 0 0 181.239 0.180 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NC[C@H](C)C#N 379405478 346519280 /nfs/dbraw/zinc/51/92/80/346519280.db2.gz UDDUSMFGJCZZKV-HTQZYQBOSA-N 0 0 184.239 0.279 20 30 ACEDRN COC(=O)CN(C)CC1(C#N)CC1 379407549 346520112 /nfs/dbraw/zinc/52/01/12/346520112.db2.gz YXZWTSXIVDNYTG-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C=CCNC(=O)CSc1ncc[nH]1 379408048 346519642 /nfs/dbraw/zinc/51/96/42/346519642.db2.gz AHBSVKOLFKMJEB-UHFFFAOYSA-N 0 0 197.263 0.804 20 30 ACEDRN CO[C@H](C)C(=O)NCC1(C#N)CC1 379408629 346519763 /nfs/dbraw/zinc/51/97/63/346519763.db2.gz BGCWKPIDYBWESI-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN COC[C@@](C)(C#N)NC(=O)C(C)C 379408056 346519813 /nfs/dbraw/zinc/51/98/13/346519813.db2.gz AIJVTCARQJAQBR-SECBINFHSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@@H](C)C(=O)NCC1(C#N)CC1 379408630 346519949 /nfs/dbraw/zinc/51/99/49/346519949.db2.gz BGCWKPIDYBWESI-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(C)[C@H](O)C(=O)NCCCC#N 379408914 346519990 /nfs/dbraw/zinc/51/99/90/346519990.db2.gz BYIKTCHCQDFHHF-QMMMGPOBSA-N 0 0 184.239 0.423 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)C(C)C 379408057 346520032 /nfs/dbraw/zinc/52/00/32/346520032.db2.gz AIJVTCARQJAQBR-VIFPVBQESA-N 0 0 184.239 0.687 20 30 ACEDRN C=CCNC(=O)CCOCCOC 379410506 346520430 /nfs/dbraw/zinc/52/04/30/346520430.db2.gz GENNGLUTNGMIPK-UHFFFAOYSA-N 0 0 187.239 0.342 20 30 ACEDRN COC[C@@](C)(C#N)NC(=O)C1CC1 379411588 346520759 /nfs/dbraw/zinc/52/07/59/346520759.db2.gz IMUOIQYPHJRYMU-SECBINFHSA-N 0 0 182.223 0.441 20 30 ACEDRN CN(CCC#N)C(=O)COC(F)F 379409635 346520596 /nfs/dbraw/zinc/52/05/96/346520596.db2.gz DIIXKUMBFYJPRO-UHFFFAOYSA-N 0 0 192.165 0.598 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)C1CC1 379411589 346520600 /nfs/dbraw/zinc/52/06/00/346520600.db2.gz IMUOIQYPHJRYMU-VIFPVBQESA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCN(C)C(=O)NC[C@H](C)C#N 379409813 346520605 /nfs/dbraw/zinc/52/06/05/346520605.db2.gz DQQVBHHBWYMQPZ-MRVPVSSYSA-N 0 0 181.239 0.973 20 30 ACEDRN CC(C)[C@H](O)C(=O)N[C@H](C)CC#N 379411197 346520672 /nfs/dbraw/zinc/52/06/72/346520672.db2.gz HSIJVMHBQMWGRV-SFYZADRCSA-N 0 0 184.239 0.422 20 30 ACEDRN C=CCN(C)C(=O)NC[C@@H](C)C#N 379409814 346520737 /nfs/dbraw/zinc/52/07/37/346520737.db2.gz DQQVBHHBWYMQPZ-QMMMGPOBSA-N 0 0 181.239 0.973 20 30 ACEDRN CC(C)[C@H](O)C(=O)N[C@@H](C)CC#N 379411198 346520877 /nfs/dbraw/zinc/52/08/77/346520877.db2.gz HSIJVMHBQMWGRV-YUMQZZPRSA-N 0 0 184.239 0.422 20 30 ACEDRN CN(CCC#N)C(=O)C(C)(C)CO 379411911 346521138 /nfs/dbraw/zinc/52/11/38/346521138.db2.gz JCNCMSSICRQPJC-UHFFFAOYSA-N 0 0 184.239 0.377 20 30 ACEDRN CCO[C@@H](CC)C(=O)N[C@@H](C)C#N 379414284 346521333 /nfs/dbraw/zinc/52/13/33/346521333.db2.gz NTOIVFINFFCNGN-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CCO[C@H](CC)C(=O)N[C@@H](C)C#N 379414283 346521539 /nfs/dbraw/zinc/52/15/39/346521539.db2.gz NTOIVFINFFCNGN-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN C=CCCC(=O)N[C@H](C)C(=O)NC 379413190 346521582 /nfs/dbraw/zinc/52/15/82/346521582.db2.gz LNLALCSXKFLQNW-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN C[N@H+](CC1(C#N)CC1)C(C)(C)CO 379414042 346521664 /nfs/dbraw/zinc/52/16/64/346521664.db2.gz NEIJNRJLDNSKRW-UHFFFAOYSA-N 0 0 182.267 0.993 20 30 ACEDRN C=CCNC(=O)NCC[C@@H](C)OC 379415060 346522039 /nfs/dbraw/zinc/52/20/39/346522039.db2.gz PFKBJERNMDUEEY-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN COC(=O)[C@H](C)N(C)CCCC#N 379415730 346522195 /nfs/dbraw/zinc/52/21/95/346522195.db2.gz QEHYYCCQMNQIKB-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN C=CCNC(=O)NCC[C@H](C)OC 379415061 346522211 /nfs/dbraw/zinc/52/22/11/346522211.db2.gz PFKBJERNMDUEEY-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN C[C@H]1C[C@@H]1C=NN1C(=O)CNC1=O 379414694 346522227 /nfs/dbraw/zinc/52/22/27/346522227.db2.gz OOFYPJHAJLQSDC-NTSWFWBYSA-N 0 0 181.195 0.180 20 30 ACEDRN C[C@H]1C[C@H]1C=NN1C(=O)CNC1=O 379414697 346522294 /nfs/dbraw/zinc/52/22/94/346522294.db2.gz OOFYPJHAJLQSDC-WDSKDSINSA-N 0 0 181.195 0.180 20 30 ACEDRN CCN(CCO)C(=O)CCCC#N 379415269 346522345 /nfs/dbraw/zinc/52/23/45/346522345.db2.gz PNKJYGINCOGKMB-UHFFFAOYSA-N 0 0 184.239 0.521 20 30 ACEDRN C[C@@H]1C[C@H]1C=NN1C(=O)CNC1=O 379414696 346522351 /nfs/dbraw/zinc/52/23/51/346522351.db2.gz OOFYPJHAJLQSDC-RITPCOANSA-N 0 0 181.195 0.180 20 30 ACEDRN C=CCNC(=O)NCC(C)(C)OC 379416092 346522456 /nfs/dbraw/zinc/52/24/56/346522456.db2.gz QYPAXKDPGMYFKQ-UHFFFAOYSA-N 0 0 186.255 0.897 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NN1C(=O)CNC1=O 379414695 346522477 /nfs/dbraw/zinc/52/24/77/346522477.db2.gz OOFYPJHAJLQSDC-PHDIDXHHSA-N 0 0 181.195 0.180 20 30 ACEDRN C=CCn1nnnc1SCC(C)=O 379417416 346522748 /nfs/dbraw/zinc/52/27/48/346522748.db2.gz UOIPDOSSDILSET-UHFFFAOYSA-N 0 0 198.251 0.540 20 30 ACEDRN CO[C@@H](C)CCNC(=O)[C@H](C)C#N 379417838 346522791 /nfs/dbraw/zinc/52/27/91/346522791.db2.gz VFRANLYQSYVEPV-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CN(CCC#N)C(=O)CC(C)(C)O 379418915 346522980 /nfs/dbraw/zinc/52/29/80/346522980.db2.gz WZWPQTVPUDEMTG-UHFFFAOYSA-N 0 0 184.239 0.519 20 30 ACEDRN CO[C@H](C)CCNC(=O)[C@H](C)C#N 379417836 346523051 /nfs/dbraw/zinc/52/30/51/346523051.db2.gz VFRANLYQSYVEPV-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@@H](C)CCNC(=O)[C@@H](C)C#N 379417839 346523059 /nfs/dbraw/zinc/52/30/59/346523059.db2.gz VFRANLYQSYVEPV-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CO[C@H](C)CCNC(=O)[C@@H](C)C#N 379417837 346523072 /nfs/dbraw/zinc/52/30/72/346523072.db2.gz VFRANLYQSYVEPV-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CCCNC(=O)NCC1(C#N)CC1 379419421 346523406 /nfs/dbraw/zinc/52/34/06/346523406.db2.gz YCSHPMAISKJZNL-UHFFFAOYSA-N 0 0 181.239 0.999 20 30 ACEDRN COc1ccc(CN(C)CC#N)nn1 379491701 346523468 /nfs/dbraw/zinc/52/34/68/346523468.db2.gz RBTDCWCQVCGDGD-UHFFFAOYSA-N 0 0 192.222 0.441 20 30 ACEDRN COC(=O)C(C)(C)CNC(=O)CC#N 379493047 346523502 /nfs/dbraw/zinc/52/35/02/346523502.db2.gz UEMKBTVPLVKLIN-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN C=CCOCCNC(=O)[C@@H](C#N)CC 379483932 346523569 /nfs/dbraw/zinc/52/35/69/346523569.db2.gz COZQFEVUVUPXAU-SECBINFHSA-N 0 0 196.250 0.855 20 30 ACEDRN CC(C)[C@H](CO)CNC(=O)CC#N 379419659 346523579 /nfs/dbraw/zinc/52/35/79/346523579.db2.gz YRTMJWHAFSUOAK-QMMMGPOBSA-N 0 0 184.239 0.281 20 30 ACEDRN C=CCOCCNC(=O)[C@H](C#N)CC 379483935 346523597 /nfs/dbraw/zinc/52/35/97/346523597.db2.gz COZQFEVUVUPXAU-VIFPVBQESA-N 0 0 196.250 0.855 20 30 ACEDRN CC(C)[C@@H](CO)CNC(=O)CC#N 379419658 346523676 /nfs/dbraw/zinc/52/36/76/346523676.db2.gz YRTMJWHAFSUOAK-MRVPVSSYSA-N 0 0 184.239 0.281 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](O)C(C)C 379419462 346523754 /nfs/dbraw/zinc/52/37/54/346523754.db2.gz YGKPULDSYOQTLG-YUMQZZPRSA-N 0 0 184.239 0.422 20 30 ACEDRN Cc1nccn1CCNC(=O)CC#N 379523803 346524689 /nfs/dbraw/zinc/52/46/89/346524689.db2.gz FHPGBRZBVOVQMQ-UHFFFAOYSA-N 0 0 192.222 0.221 20 30 ACEDRN COC[C@H](N[C@H](C)C#N)[C@@H]1CCCO1 379568677 346524739 /nfs/dbraw/zinc/52/47/39/346524739.db2.gz FRNQIWRTACCXON-UTLUCORTSA-N 0 0 198.266 0.682 20 30 ACEDRN COC[C@H](N[C@H](C)C#N)[C@H]1CCCO1 379568675 346524752 /nfs/dbraw/zinc/52/47/52/346524752.db2.gz FRNQIWRTACCXON-KXUCPTDWSA-N 0 0 198.266 0.682 20 30 ACEDRN COC(=O)[C@@H](C)N[C@@H]1CC[C@@H](C#N)C1 379566040 346524796 /nfs/dbraw/zinc/52/47/96/346524796.db2.gz CIHBHXLJVOFDAK-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN COC(=O)[C@@H](C)N[C@H]1CC[C@H](C#N)C1 379566041 346524837 /nfs/dbraw/zinc/52/48/37/346524837.db2.gz CIHBHXLJVOFDAK-VGMNWLOBSA-N 0 0 196.250 0.830 20 30 ACEDRN COC[C@H](N[C@@H](C)C#N)[C@H]1CCCO1 379568676 346524850 /nfs/dbraw/zinc/52/48/50/346524850.db2.gz FRNQIWRTACCXON-LPEHRKFASA-N 0 0 198.266 0.682 20 30 ACEDRN COC(=O)[C@@H](C)N[C@H]1CC[C@@H](C#N)C1 379566038 346524997 /nfs/dbraw/zinc/52/49/97/346524997.db2.gz CIHBHXLJVOFDAK-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN CCN(CC#N)C(=O)c1n[nH]cc1C 379540650 346525115 /nfs/dbraw/zinc/52/51/15/346525115.db2.gz OYFUHIDKPOZRER-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN COC(=O)[C@@H](C)N[C@@H]1CC[C@H](C#N)C1 379566039 346525170 /nfs/dbraw/zinc/52/51/70/346525170.db2.gz CIHBHXLJVOFDAK-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN COC[C@H](N[C@@H](C)C#N)[C@@H]1CCCO1 379568673 346525250 /nfs/dbraw/zinc/52/52/50/346525250.db2.gz FRNQIWRTACCXON-GUBZILKMSA-N 0 0 198.266 0.682 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCn1ccnc1 379591712 346526375 /nfs/dbraw/zinc/52/63/75/346526375.db2.gz XSONMDTWAKXEKF-QMMMGPOBSA-N 0 0 192.222 0.301 20 30 ACEDRN C[C@H](O)CCCN1CCO[C@@H](C#N)C1 379596728 346526474 /nfs/dbraw/zinc/52/64/74/346526474.db2.gz FVASNLZCPWTFSS-UWVGGRQHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H](O)CCCN1CCO[C@@H](C#N)C1 379596734 346526494 /nfs/dbraw/zinc/52/64/94/346526494.db2.gz FVASNLZCPWTFSS-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H](O)CCCN1CCO[C@H](C#N)C1 379596733 346526510 /nfs/dbraw/zinc/52/65/10/346526510.db2.gz FVASNLZCPWTFSS-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H](O)CCCN1CCO[C@H](C#N)C1 379596724 346526611 /nfs/dbraw/zinc/52/66/11/346526611.db2.gz FVASNLZCPWTFSS-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN C=C[C@@H](NCCCCC#N)C(=O)OC 379600317 346527153 /nfs/dbraw/zinc/52/71/53/346527153.db2.gz KVGLKVTVRLFKAR-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN Cn1nccc1CNCC1(C#N)CC1 379600536 346527488 /nfs/dbraw/zinc/52/74/88/346527488.db2.gz KYPWKZHTKZUBSO-UHFFFAOYSA-N 0 0 190.250 0.813 20 30 ACEDRN N#CCN[C@H](CO)c1ccc(F)cc1 379637296 346528044 /nfs/dbraw/zinc/52/80/44/346528044.db2.gz RUVUVBBRAIXFGA-SNVBAGLBSA-N 0 0 194.209 0.972 20 30 ACEDRN CNC(=S)NN=C1CCO[C@H]1C 381835147 346529983 /nfs/dbraw/zinc/52/99/83/346529983.db2.gz AONYSRJYQQPPNN-YFKPBYRVSA-N 0 0 187.268 0.245 20 30 ACEDRN COC[C@]1(C)CCN(C(=O)CC#N)C1 381409523 346529685 /nfs/dbraw/zinc/52/96/85/346529685.db2.gz XLRKRXSVZQXJLK-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN COC[C@@]1(C)CCN(C(=O)CC#N)C1 381409509 346529718 /nfs/dbraw/zinc/52/97/18/346529718.db2.gz XLRKRXSVZQXJLK-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN CO[C@@H](CNC(=O)[C@@H](C)C#N)C(C)C 381130176 346529731 /nfs/dbraw/zinc/52/97/31/346529731.db2.gz HAIUMGCMXIVEHQ-IUCAKERBSA-N 0 0 198.266 0.933 20 30 ACEDRN CNC(=S)NN=C1CCO[C@@H]1C 381834977 346529806 /nfs/dbraw/zinc/52/98/06/346529806.db2.gz AONYSRJYQQPPNN-RXMQYKEDSA-N 0 0 187.268 0.245 20 30 ACEDRN CO[C@@H](CNC(=O)[C@H](C)C#N)C(C)C 381130174 346529814 /nfs/dbraw/zinc/52/98/14/346529814.db2.gz HAIUMGCMXIVEHQ-BDAKNGLRSA-N 0 0 198.266 0.933 20 30 ACEDRN CO[C@H](CNC(=O)[C@@H](C)C#N)C(C)C 381130175 346530049 /nfs/dbraw/zinc/53/00/49/346530049.db2.gz HAIUMGCMXIVEHQ-DTWKUNHWSA-N 0 0 198.266 0.933 20 30 ACEDRN CO[C@H](CNC(=O)[C@H](C)C#N)C(C)C 381130178 346530205 /nfs/dbraw/zinc/53/02/05/346530205.db2.gz HAIUMGCMXIVEHQ-RKDXNWHRSA-N 0 0 198.266 0.933 20 30 ACEDRN COCCC(=O)NC1(C#N)CCC1 381841086 346530508 /nfs/dbraw/zinc/53/05/08/346530508.db2.gz DRKXEPSWFDQRJU-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C=CC[C@H](C)NS(=O)(=O)NCC 382021393 346531335 /nfs/dbraw/zinc/53/13/35/346531335.db2.gz OHYJHYAUNRCORO-ZETCQYMHSA-N 0 0 192.284 0.395 20 30 ACEDRN C=CC[C@@H](C)NS(=O)(=O)NCC 382021392 346531372 /nfs/dbraw/zinc/53/13/72/346531372.db2.gz OHYJHYAUNRCORO-SSDOTTSWSA-N 0 0 192.284 0.395 20 30 ACEDRN N#CCC(=O)N(CCCO)C1CC1 381933337 346531843 /nfs/dbraw/zinc/53/18/43/346531843.db2.gz RHTGCJMTVJOIBU-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN CCNC(=O)[C@@H](NCC#N)C(C)C 382097688 346532368 /nfs/dbraw/zinc/53/23/68/346532368.db2.gz FITKCJOKOOVBME-QMMMGPOBSA-N 0 0 183.255 0.260 20 30 ACEDRN CNC(=S)NN=Cc1n[nH]cc1C 382160590 346533030 /nfs/dbraw/zinc/53/30/30/346533030.db2.gz SOVIUCXMAWJKBT-UHFFFAOYSA-N 0 0 197.267 0.146 20 30 ACEDRN C[N@H+](CCCO)[C@@H]1CC[C@@H](C#N)C1 382168637 346533062 /nfs/dbraw/zinc/53/30/62/346533062.db2.gz VPXAOLGHALCZEY-NXEZZACHSA-N 0 0 182.267 0.993 20 30 ACEDRN CNC(=S)NN=CC1(C)COC1 382171147 346533125 /nfs/dbraw/zinc/53/31/25/346533125.db2.gz WKARXPBBGQAKTA-UHFFFAOYSA-N 0 0 187.268 0.103 20 30 ACEDRN CC[N@H+](CCCC#N)[C@@H](C)CO 382167738 346533133 /nfs/dbraw/zinc/53/31/33/346533133.db2.gz VKYNBXFLZBCJIF-VIFPVBQESA-N 0 0 170.256 0.993 20 30 ACEDRN C[N@H+](CCCO)[C@H]1CC[C@H](C#N)C1 382168639 346533150 /nfs/dbraw/zinc/53/31/50/346533150.db2.gz VPXAOLGHALCZEY-UWVGGRQHSA-N 0 0 182.267 0.993 20 30 ACEDRN C[N@H+](CCCO)[C@H]1CC[C@@H](C#N)C1 382168643 346533183 /nfs/dbraw/zinc/53/31/83/346533183.db2.gz VPXAOLGHALCZEY-ZJUUUORDSA-N 0 0 182.267 0.993 20 30 ACEDRN C[N@H+](CCCO)[C@@H]1CC[C@H](C#N)C1 382168641 346533213 /nfs/dbraw/zinc/53/32/13/346533213.db2.gz VPXAOLGHALCZEY-VHSXEESVSA-N 0 0 182.267 0.993 20 30 ACEDRN C[N@H+](CCCO)CCOCCC#N 382179973 346533223 /nfs/dbraw/zinc/53/32/23/346533223.db2.gz ZEFKTVRWGXISLE-UHFFFAOYSA-N 0 0 186.255 0.231 20 30 ACEDRN CON=C(C)c1csnn1 382148427 346533319 /nfs/dbraw/zinc/53/33/19/346533319.db2.gz ORWGEGUAWRVAJO-UHFFFAOYSA-N 0 0 157.198 0.909 20 30 ACEDRN CCC[C@H](CNC(=O)CC#N)OC 382337570 346534011 /nfs/dbraw/zinc/53/40/11/346534011.db2.gz YMJWPQXGMFTEKN-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@H](CNC(=O)[C@@H](C)C#N)C1CC1 382305076 346534136 /nfs/dbraw/zinc/53/41/36/346534136.db2.gz OMRDXBYYSGODOM-IONNQARKSA-N 0 0 196.250 0.687 20 30 ACEDRN CO[C@H](CNC(=O)[C@H](C)C#N)C1CC1 382305078 346534014 /nfs/dbraw/zinc/53/40/14/346534014.db2.gz OMRDXBYYSGODOM-VXNVDRBHSA-N 0 0 196.250 0.687 20 30 ACEDRN CO[C@@H](CNC(=O)[C@H](C)C#N)C1CC1 382305074 346534083 /nfs/dbraw/zinc/53/40/83/346534083.db2.gz OMRDXBYYSGODOM-APPZFPTMSA-N 0 0 196.250 0.687 20 30 ACEDRN CCC[C@@H](CNC(=O)CC#N)OC 382337578 346534128 /nfs/dbraw/zinc/53/41/28/346534128.db2.gz YMJWPQXGMFTEKN-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN CO[C@@H](CNC(=O)[C@@H](C)C#N)C1CC1 382305075 346534146 /nfs/dbraw/zinc/53/41/46/346534146.db2.gz OMRDXBYYSGODOM-CBAPKCEASA-N 0 0 196.250 0.687 20 30 ACEDRN C[N@H+](CCC(N)=O)CCC(C)(C)C#N 382398026 346534615 /nfs/dbraw/zinc/53/46/15/346534615.db2.gz UZVKHPCLCUOLCR-UHFFFAOYSA-N 0 0 197.282 0.733 20 30 ACEDRN Cn1ccc(C=NNC2CC2)n1 382391671 346534780 /nfs/dbraw/zinc/53/47/80/346534780.db2.gz MLARRUGQTMIGAU-UHFFFAOYSA-N 0 0 164.212 0.506 20 30 ACEDRN COCC[N@H+](C)CCOCCC#N 382348753 346534803 /nfs/dbraw/zinc/53/48/03/346534803.db2.gz GBBYNEAPYOXDOX-UHFFFAOYSA-N 0 0 186.255 0.495 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)CC#CC 382397089 346534834 /nfs/dbraw/zinc/53/48/34/346534834.db2.gz OKBQBKKFHYEJML-SECBINFHSA-N 0 0 181.235 0.669 20 30 ACEDRN C[N@H+](CCC(N)=O)CC1(CC#N)CC1 382399785 346534893 /nfs/dbraw/zinc/53/48/93/346534893.db2.gz VMCAUPGDXBWAIA-UHFFFAOYSA-N 0 0 195.266 0.487 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)CC#CC 382397092 346534900 /nfs/dbraw/zinc/53/49/00/346534900.db2.gz OKBQBKKFHYEJML-VIFPVBQESA-N 0 0 181.235 0.669 20 30 ACEDRN CCOC1CN(C(=O)[C@H](C#N)CC)C1 383083644 346536318 /nfs/dbraw/zinc/53/63/18/346536318.db2.gz HVBSARXXLCHQQX-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCOC1CN(C(=O)[C@@H](C#N)CC)C1 383083642 346536739 /nfs/dbraw/zinc/53/67/39/346536739.db2.gz HVBSARXXLCHQQX-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CCOC(C)(C)C(=O)N[C@@H](C)C#N 384137321 346537401 /nfs/dbraw/zinc/53/74/01/346537401.db2.gz QDPZMGQMWCFPFC-ZETCQYMHSA-N 0 0 184.239 0.830 20 30 ACEDRN Cc1nnsc1CNCCC#N 384219334 346537468 /nfs/dbraw/zinc/53/74/68/346537468.db2.gz DUHRMORALSKMAT-UHFFFAOYSA-N 0 0 182.252 0.850 20 30 ACEDRN CCOC(C)(C)C(=O)N(C)CC#N 384173072 346537625 /nfs/dbraw/zinc/53/76/25/346537625.db2.gz YDNGWZUQELWGHZ-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCC(C#N)(CC)C(=O)N1CC(O)C1 384132637 346537708 /nfs/dbraw/zinc/53/77/08/346537708.db2.gz LNWDGRFKDADRQX-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[N@H+](CCOCCC#N)[C@@H]1CCOC1 385389993 346543551 /nfs/dbraw/zinc/54/35/51/346543551.db2.gz SDHCYKCXCCMHCH-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN CO[C@H]1CC[N@H+](CCOCCC#N)C1 385293918 346543877 /nfs/dbraw/zinc/54/38/77/346543877.db2.gz CVJCOHCIIIHZCN-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C[N@H+](CCOCCC#N)[C@H]1CCOC1 385389992 346543954 /nfs/dbraw/zinc/54/39/54/346543954.db2.gz SDHCYKCXCCMHCH-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C=CCOCCN1CCO[C@@H](C#N)C1 385479703 346544341 /nfs/dbraw/zinc/54/43/41/346544341.db2.gz ZJNDGIVUUNRTIO-JTQLQIEISA-N 0 0 196.250 0.413 20 30 ACEDRN C=CCOCCN1CCO[C@H](C#N)C1 385479742 346544745 /nfs/dbraw/zinc/54/47/45/346544745.db2.gz ZJNDGIVUUNRTIO-SNVBAGLBSA-N 0 0 196.250 0.413 20 30 ACEDRN C=C[C@H](C(=O)OC)N1C[C@H](C)[C@H](O)C1 387826763 346545728 /nfs/dbraw/zinc/54/57/28/346545728.db2.gz XOLQDJCEFREZJB-DJLDLDEBSA-N 0 0 199.250 0.027 20 30 ACEDRN C=C[C@H](C(=O)OC)N1C[C@@H](C)[C@@H](O)C1 387826764 346545857 /nfs/dbraw/zinc/54/58/57/346545857.db2.gz XOLQDJCEFREZJB-HLTSFMKQSA-N 0 0 199.250 0.027 20 30 ACEDRN C=C[C@H](C(=O)OC)N1C[C@H](C)[C@@H](O)C1 387826766 346546107 /nfs/dbraw/zinc/54/61/07/346546107.db2.gz XOLQDJCEFREZJB-YIZRAAEISA-N 0 0 199.250 0.027 20 30 ACEDRN C=C[C@H](C(=O)OC)N1C[C@@H](O)[C@H](C)C1 387826765 346546111 /nfs/dbraw/zinc/54/61/11/346546111.db2.gz XOLQDJCEFREZJB-IWSPIJDZSA-N 0 0 199.250 0.027 20 30 ACEDRN C=CCNC(=O)[C@@H](CC)OC 388098082 346546489 /nfs/dbraw/zinc/54/64/89/346546489.db2.gz QSADUZFPOKSHGL-SSDOTTSWSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCNC(=O)[C@H](CC)OC 388098087 346546667 /nfs/dbraw/zinc/54/66/67/346546667.db2.gz QSADUZFPOKSHGL-ZETCQYMHSA-N 0 0 157.213 0.714 20 30 ACEDRN C=CCNC(=O)CCCC#N 388138838 346547186 /nfs/dbraw/zinc/54/71/86/346547186.db2.gz ZRPDRHUFJUOPDB-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN C=CCCOCC(=O)NCC 388137888 346547497 /nfs/dbraw/zinc/54/74/97/346547497.db2.gz ZCGHSYZWLKWQTB-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN CCCCCN(CC#N)CC(N)=O 388204321 346548206 /nfs/dbraw/zinc/54/82/06/346548206.db2.gz CMTZCAIIIJYNAJ-UHFFFAOYSA-N 0 0 183.255 0.487 20 30 ACEDRN N#CCCCNC(=O)COC(F)F 388204778 346548237 /nfs/dbraw/zinc/54/82/37/346548237.db2.gz CVCFBOGZMRNHIK-UHFFFAOYSA-N 0 0 192.165 0.646 20 30 ACEDRN C=CCN(CCC#N)CC(=O)OC 388236807 346548435 /nfs/dbraw/zinc/54/84/35/346548435.db2.gz OZRXGZYARAQVNL-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC1CCC1 388253264 346548770 /nfs/dbraw/zinc/54/87/70/346548770.db2.gz YAHCJDRGVDNFNI-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cncs1 388282337 346549110 /nfs/dbraw/zinc/54/91/10/346549110.db2.gz NLWFBFPSRHBDNK-ZCFIWIBFSA-N 0 0 198.247 0.420 20 30 ACEDRN C=CCCOCC(=O)N[C@@H](C)C#N 388289477 346549122 /nfs/dbraw/zinc/54/91/22/346549122.db2.gz ULVBEWUIHAKJSC-QMMMGPOBSA-N 0 0 182.223 0.607 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cscn1 388270542 346549281 /nfs/dbraw/zinc/54/92/81/346549281.db2.gz FWMMHFOMWZQBKT-ZCFIWIBFSA-N 0 0 198.247 0.420 20 30 ACEDRN C=CCCN(CC#N)CC(=O)OC 388289409 346549354 /nfs/dbraw/zinc/54/93/54/346549354.db2.gz UHDRWEQCMSHTPY-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN CCN(C[C@@H](C)OC)C(=O)CC#N 388314295 346549704 /nfs/dbraw/zinc/54/97/04/346549704.db2.gz TZLLYYSVFYHHKT-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN N#CCC(=O)NCC1(CC#N)CC1 388322427 346549899 /nfs/dbraw/zinc/54/98/99/346549899.db2.gz XUWCUHKPXSERHI-UHFFFAOYSA-N 0 0 177.207 0.710 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCOCC 388309609 346549903 /nfs/dbraw/zinc/54/99/03/346549903.db2.gz RDPWTFFJEGATIQ-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN CC[C@H](OC)C(=O)NC1(C#N)CC1 388292977 346549906 /nfs/dbraw/zinc/54/99/06/346549906.db2.gz XNUSPPLFPPSMAZ-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN N#CC1(CNC(=O)NCCF)CC1 388303971 346549919 /nfs/dbraw/zinc/54/99/19/346549919.db2.gz OTADSVGRCIFIEP-UHFFFAOYSA-N 0 0 185.202 0.559 20 30 ACEDRN CCCCOCC(=O)N(C)CC#N 388315082 346549922 /nfs/dbraw/zinc/54/99/22/346549922.db2.gz UMCYNLWRLCXSDZ-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCN(C[C@H](C)OC)C(=O)CC#N 388314296 346549941 /nfs/dbraw/zinc/54/99/41/346549941.db2.gz TZLLYYSVFYHHKT-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN N#CCC(=O)NCCOC(F)(F)F 388330526 346550058 /nfs/dbraw/zinc/55/00/58/346550058.db2.gz DUCYEGQNETXBOF-UHFFFAOYSA-N 0 0 196.128 0.553 20 30 ACEDRN CC[C@@H](OC)C(=O)NC1(C#N)CC1 388292974 346550084 /nfs/dbraw/zinc/55/00/84/346550084.db2.gz XNUSPPLFPPSMAZ-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H](C(N)=O)N(C)CC(C)(C)C#N 388321618 346550098 /nfs/dbraw/zinc/55/00/98/346550098.db2.gz XNANEUMZBWVDNM-ZETCQYMHSA-N 0 0 183.255 0.342 20 30 ACEDRN C[C@H](C(N)=O)N(C)CC(C)(C)C#N 388321617 346550121 /nfs/dbraw/zinc/55/01/21/346550121.db2.gz XNANEUMZBWVDNM-SSDOTTSWSA-N 0 0 183.255 0.342 20 30 ACEDRN N#CCCCNC(=O)NCC1CC1 388336437 346550376 /nfs/dbraw/zinc/55/03/76/346550376.db2.gz HLYMKJOBAAODJM-UHFFFAOYSA-N 0 0 181.239 0.999 20 30 ACEDRN N#CCN[C@H](CO)C1CCCC1 388381390 346550765 /nfs/dbraw/zinc/55/07/65/346550765.db2.gz PXLGSACWFUOWEG-SECBINFHSA-N 0 0 168.240 0.651 20 30 ACEDRN CC[C@H](OC)C(=O)N(C)CC#N 388380490 346550954 /nfs/dbraw/zinc/55/09/54/346550954.db2.gz MSLSBEOCSWGPRW-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CC[C@@H](OC)C(=O)N(C)CC#N 388380489 346551093 /nfs/dbraw/zinc/55/10/93/346551093.db2.gz MSLSBEOCSWGPRW-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN N#CCN[C@@H](CO)C1CCCC1 388381391 346551198 /nfs/dbraw/zinc/55/11/98/346551198.db2.gz PXLGSACWFUOWEG-VIFPVBQESA-N 0 0 168.240 0.651 20 30 ACEDRN C=CC[N@H+](C)CCCNC(C)=O 388392438 346551452 /nfs/dbraw/zinc/55/14/52/346551452.db2.gz DBLBSSWFMUIHMO-UHFFFAOYSA-N 0 0 170.256 0.630 20 30 ACEDRN N#CC[C@@H](O)CSc1ncc[nH]1 388389755 346551670 /nfs/dbraw/zinc/55/16/70/346551670.db2.gz ATVHVAPSRYQLIY-ZCFIWIBFSA-N 0 0 183.236 0.776 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(C)CC1 388393144 346552182 /nfs/dbraw/zinc/55/21/82/346552182.db2.gz DUPXYZJGJZIHSX-SSDOTTSWSA-N 0 0 169.224 0.450 20 30 ACEDRN COC(=O)C(C)(C)N(C)CC#N 388398072 346552432 /nfs/dbraw/zinc/55/24/32/346552432.db2.gz KQILGEXFGIQWCY-UHFFFAOYSA-N 0 0 170.212 0.393 20 30 ACEDRN CC[C@@](C)(NCC#N)C(=O)OC 388399745 346553163 /nfs/dbraw/zinc/55/31/63/346553163.db2.gz MKOVMJHAHDGOBS-MRVPVSSYSA-N 0 0 170.212 0.441 20 30 ACEDRN C=CCCOCC(=O)NCC=C 388400244 346552814 /nfs/dbraw/zinc/55/28/14/346552814.db2.gz NCFOWZIMMINZEK-UHFFFAOYSA-N 0 0 169.224 0.881 20 30 ACEDRN CC[C@](C)(NCC#N)C(=O)OC 388399746 346552833 /nfs/dbraw/zinc/55/28/33/346552833.db2.gz MKOVMJHAHDGOBS-QMMMGPOBSA-N 0 0 170.212 0.441 20 30 ACEDRN C[C@@H](CO)CSC[C@H](O)CC#N 388403143 346552914 /nfs/dbraw/zinc/55/29/14/346552914.db2.gz PYIRDRGYAATMJG-JGVFFNPUSA-N 0 0 189.280 0.623 20 30 ACEDRN C=CCCn1cnnc1[S@@](C)=O 388406171 346552939 /nfs/dbraw/zinc/55/29/39/346552939.db2.gz SPHQIVYUTXCJII-GFCCVEGCSA-N 0 0 185.252 0.592 20 30 ACEDRN C=CCCn1cnnc1[S@](C)=O 388406172 346552945 /nfs/dbraw/zinc/55/29/45/346552945.db2.gz SPHQIVYUTXCJII-LBPRGKRZSA-N 0 0 185.252 0.592 20 30 ACEDRN C[C@H](CO)CSC[C@H](O)CC#N 388403142 346553003 /nfs/dbraw/zinc/55/30/03/346553003.db2.gz PYIRDRGYAATMJG-HTQZYQBOSA-N 0 0 189.280 0.623 20 30 ACEDRN N#CCN[C@H]1CCC[C@H]1CCO 388408930 346553491 /nfs/dbraw/zinc/55/34/91/346553491.db2.gz VZUTUXAZDFUKEX-IUCAKERBSA-N 0 0 168.240 0.651 20 30 ACEDRN N#CCN[C@H]1CCC[C@@H]1CCO 388408928 346553571 /nfs/dbraw/zinc/55/35/71/346553571.db2.gz VZUTUXAZDFUKEX-BDAKNGLRSA-N 0 0 168.240 0.651 20 30 ACEDRN N#CCN[C@@H]1CCC[C@H]1CCO 388408929 346553593 /nfs/dbraw/zinc/55/35/93/346553593.db2.gz VZUTUXAZDFUKEX-DTWKUNHWSA-N 0 0 168.240 0.651 20 30 ACEDRN N#CCN[C@@H]1CCC[C@@H]1CCO 388408931 346553610 /nfs/dbraw/zinc/55/36/10/346553610.db2.gz VZUTUXAZDFUKEX-RKDXNWHRSA-N 0 0 168.240 0.651 20 30 ACEDRN C[C@@H](CC#N)NCc1csnn1 388449014 346554967 /nfs/dbraw/zinc/55/49/67/346554967.db2.gz XFNAZXTUVOHENW-LURJTMIESA-N 0 0 182.252 0.930 20 30 ACEDRN C=CCCC(=O)N[C@H](C=C)CO 388443221 346554978 /nfs/dbraw/zinc/55/49/78/346554978.db2.gz UGYOXZTXVPHNGF-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN C[C@H](CC#N)NCc1csnn1 388449015 346554983 /nfs/dbraw/zinc/55/49/83/346554983.db2.gz XFNAZXTUVOHENW-ZCFIWIBFSA-N 0 0 182.252 0.930 20 30 ACEDRN CC[C@@](C)(CO)NC(=O)CC#N 388435095 346555096 /nfs/dbraw/zinc/55/50/96/346555096.db2.gz PLIAPIZKBDZFJD-QMMMGPOBSA-N 0 0 170.212 0.177 20 30 ACEDRN CC[C@](C)(CO)NC(=O)CC#N 388435093 346555098 /nfs/dbraw/zinc/55/50/98/346555098.db2.gz PLIAPIZKBDZFJD-MRVPVSSYSA-N 0 0 170.212 0.177 20 30 ACEDRN CC(C)(C)N(CC#N)CC(N)=O 388442579 346555121 /nfs/dbraw/zinc/55/51/21/346555121.db2.gz TUQKAVJAESLMIG-UHFFFAOYSA-N 0 0 169.228 0.096 20 30 ACEDRN CCCCN(CC#N)CCCO 388444919 346555299 /nfs/dbraw/zinc/55/52/99/346555299.db2.gz VDLIFIDOFWGHJJ-UHFFFAOYSA-N 0 0 170.256 0.994 20 30 ACEDRN C=CCNC(=O)C[C@H]1CCOC1 388470922 346555786 /nfs/dbraw/zinc/55/57/86/346555786.db2.gz MKXXTGVRGXYAFO-MRVPVSSYSA-N 0 0 169.224 0.715 20 30 ACEDRN CO[C@@H](C)CN(C)C(=O)CC#N 388459354 346555820 /nfs/dbraw/zinc/55/58/20/346555820.db2.gz FOFKOUWHCLBNOX-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CO[C@H](C)CN(C)C(=O)CC#N 388459350 346555952 /nfs/dbraw/zinc/55/59/52/346555952.db2.gz FOFKOUWHCLBNOX-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN N#CCCCS(=O)(=O)NCCF 388472738 346556108 /nfs/dbraw/zinc/55/61/08/346556108.db2.gz OFZYOFOLCIKJIE-UHFFFAOYSA-N 0 0 194.231 0.179 20 30 ACEDRN C=CCN1CCO[C@H](COC)C1 388484707 346556497 /nfs/dbraw/zinc/55/64/97/346556497.db2.gz YPMGVLYYPSBMRU-VIFPVBQESA-N 0 0 171.240 0.520 20 30 ACEDRN C=CCN1CCO[C@@H](COC)C1 388484706 346556549 /nfs/dbraw/zinc/55/65/49/346556549.db2.gz YPMGVLYYPSBMRU-SECBINFHSA-N 0 0 171.240 0.520 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](C)SC 388485209 346556559 /nfs/dbraw/zinc/55/65/59/346556559.db2.gz ZDLIWDMQIDZXGN-RNFRBKRXSA-N 0 0 189.280 0.401 20 30 ACEDRN COCC(=O)N(CC#N)C1CC1 388481628 346556717 /nfs/dbraw/zinc/55/67/17/346556717.db2.gz VDZCGBNEPURRCD-UHFFFAOYSA-N 0 0 168.196 0.147 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](C)SC 388485208 346556799 /nfs/dbraw/zinc/55/67/99/346556799.db2.gz ZDLIWDMQIDZXGN-NKWVEPMBSA-N 0 0 189.280 0.401 20 30 ACEDRN C=CCNC(=O)C[C@@H]1CCOC1 388501880 346557198 /nfs/dbraw/zinc/55/71/98/346557198.db2.gz MKXXTGVRGXYAFO-QMMMGPOBSA-N 0 0 169.224 0.715 20 30 ACEDRN COCC#CCSC[C@@H](C)CO 388492814 346557253 /nfs/dbraw/zinc/55/72/53/346557253.db2.gz IDZQIUHYEYIWAK-VIFPVBQESA-N 0 0 188.292 0.998 20 30 ACEDRN C[C@@H](O)C(=O)NCCCCC#N 388493663 346557271 /nfs/dbraw/zinc/55/72/71/346557271.db2.gz ISBUHCSDDMTRLH-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN CCC[C@@H](O)CNC(=O)CC#N 388489600 346557335 /nfs/dbraw/zinc/55/73/35/346557335.db2.gz FTMJVBZDRHLAIG-SSDOTTSWSA-N 0 0 170.212 0.177 20 30 ACEDRN COCC#CCSC[C@H](C)CO 388492468 346557345 /nfs/dbraw/zinc/55/73/45/346557345.db2.gz IDZQIUHYEYIWAK-SECBINFHSA-N 0 0 188.292 0.998 20 30 ACEDRN N#CCNS(=O)(=O)CCCCF 388499245 346557412 /nfs/dbraw/zinc/55/74/12/346557412.db2.gz LKRINAJBSAKNCX-UHFFFAOYSA-N 0 0 194.231 0.179 20 30 ACEDRN CCC[C@H](O)CNC(=O)CC#N 388489601 346557563 /nfs/dbraw/zinc/55/75/63/346557563.db2.gz FTMJVBZDRHLAIG-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H](C)O 388514310 346558042 /nfs/dbraw/zinc/55/80/42/346558042.db2.gz SYDMHAWSUYXQFM-NKWVEPMBSA-N 0 0 170.212 0.176 20 30 ACEDRN C=CCOCC(=O)NCC1CC1 388519113 346558062 /nfs/dbraw/zinc/55/80/62/346558062.db2.gz WFJIUVZEDFGZHG-UHFFFAOYSA-N 0 0 169.224 0.715 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H](C)O 388514307 346558082 /nfs/dbraw/zinc/55/80/82/346558082.db2.gz SYDMHAWSUYXQFM-BQBZGAKWSA-N 0 0 170.212 0.176 20 30 ACEDRN Cc1c[nH]nc1CNC[C@H](C)C#N 388582427 346558742 /nfs/dbraw/zinc/55/87/42/346558742.db2.gz BUQMKLYNSBWYEZ-SSDOTTSWSA-N 0 0 178.239 0.967 20 30 ACEDRN C=CCOCC(=O)Nc1cn[nH]c1 388582143 346559185 /nfs/dbraw/zinc/55/91/85/346559185.db2.gz BRIWCOJBSQUKKN-UHFFFAOYSA-N 0 0 181.195 0.551 20 30 ACEDRN Cc1c[nH]nc1CNC[C@@H](C)C#N 388582430 346559727 /nfs/dbraw/zinc/55/97/27/346559727.db2.gz BUQMKLYNSBWYEZ-ZETCQYMHSA-N 0 0 178.239 0.967 20 30 ACEDRN COCC1(NC(=O)CC#N)CCC1 388584096 346559895 /nfs/dbraw/zinc/55/98/95/346559895.db2.gz GVZUGMBXMWBJAQ-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN CO[C@H](C)[C@@H](C)NC(=O)[C@H](C)C#N 388582784 346559923 /nfs/dbraw/zinc/55/99/23/346559923.db2.gz GCEZINODGIDINA-BWZBUEFSSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@H](C)[C@@H](C)NC(=O)[C@@H](C)C#N 388582794 346559954 /nfs/dbraw/zinc/55/99/54/346559954.db2.gz GCEZINODGIDINA-XLPZGREQSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@@H](C)[C@@H](C)NC(=O)[C@H](C)C#N 388582790 346559980 /nfs/dbraw/zinc/55/99/80/346559980.db2.gz GCEZINODGIDINA-PRJMDXOYSA-N 0 0 184.239 0.686 20 30 ACEDRN CO[C@@H](C)[C@@H](C)NC(=O)[C@@H](C)C#N 388582792 346560008 /nfs/dbraw/zinc/56/00/08/346560008.db2.gz GCEZINODGIDINA-RNJXMRFFSA-N 0 0 184.239 0.686 20 30 ACEDRN C=CCNC(=O)CN(C)CC(F)F 388600501 346560524 /nfs/dbraw/zinc/56/05/24/346560524.db2.gz QXNJGHVYHIVDCH-UHFFFAOYSA-N 0 0 192.209 0.486 20 30 ACEDRN CN(C[C@@H](O)C1CC1)C(=O)CC#N 388595520 346560567 /nfs/dbraw/zinc/56/05/67/346560567.db2.gz CNQIQQPAPGJDOH-MRVPVSSYSA-N 0 0 182.223 0.129 20 30 ACEDRN CN(C[C@H](O)C1CC1)C(=O)CC#N 388595527 346560670 /nfs/dbraw/zinc/56/06/70/346560670.db2.gz CNQIQQPAPGJDOH-QMMMGPOBSA-N 0 0 182.223 0.129 20 30 ACEDRN C=CCCSc1nc(N)nc(N)n1 388600159 346560935 /nfs/dbraw/zinc/56/09/35/346560935.db2.gz QREDRYQPIWFMQP-UHFFFAOYSA-N 0 0 197.267 0.365 20 30 ACEDRN CC[C@H](N[C@@H](C)CC#N)C(=O)OC 388618887 346561394 /nfs/dbraw/zinc/56/13/94/346561394.db2.gz DRKYOEBVXNXELU-YUMQZZPRSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@H](N[C@H](C)CC#N)C(=O)OC 388618885 346561407 /nfs/dbraw/zinc/56/14/07/346561407.db2.gz DRKYOEBVXNXELU-SFYZADRCSA-N 0 0 184.239 0.830 20 30 ACEDRN CC(C)(C#N)CNC(=O)NCCF 388619245 346561439 /nfs/dbraw/zinc/56/14/39/346561439.db2.gz GMGFYMFLJNJHSZ-UHFFFAOYSA-N 0 0 187.218 0.805 20 30 ACEDRN CC[C@@H](N[C@H](C)CC#N)C(=O)OC 388618878 346561493 /nfs/dbraw/zinc/56/14/93/346561493.db2.gz DRKYOEBVXNXELU-HTQZYQBOSA-N 0 0 184.239 0.830 20 30 ACEDRN CC[C@@H](N[C@@H](C)CC#N)C(=O)OC 388618879 346561517 /nfs/dbraw/zinc/56/15/17/346561517.db2.gz DRKYOEBVXNXELU-JGVFFNPUSA-N 0 0 184.239 0.830 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CC(C)(C)O 388633655 346562178 /nfs/dbraw/zinc/56/21/78/346562178.db2.gz LVOKOSKZWHWTPI-ZETCQYMHSA-N 0 0 184.239 0.566 20 30 ACEDRN COCC1(C(=O)N[C@@H](C)C#N)CC1 388632050 346562194 /nfs/dbraw/zinc/56/21/94/346562194.db2.gz LGYNMCSAUKZQCY-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(=O)CN(CCC#N)CCC#N 388626461 346562224 /nfs/dbraw/zinc/56/22/24/346562224.db2.gz JENYIIDMBZCMBK-UHFFFAOYSA-N 0 0 179.223 0.705 20 30 ACEDRN C[C@H](CC#N)NC(=O)CC(C)(C)O 388633653 346562332 /nfs/dbraw/zinc/56/23/32/346562332.db2.gz LVOKOSKZWHWTPI-SSDOTTSWSA-N 0 0 184.239 0.566 20 30 ACEDRN COCCCCC(=O)N(C)CC#N 388652763 346562926 /nfs/dbraw/zinc/56/29/26/346562926.db2.gz SJGKUWTXNWXNTL-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCC(=O)N[C@@](C)(C#N)CN(C)C 388640345 346562955 /nfs/dbraw/zinc/56/29/55/346562955.db2.gz OFVXLOUYVFNUHF-VIFPVBQESA-N 0 0 183.255 0.356 20 30 ACEDRN CCOC(=O)[C@@H](C)[C@H](C)NCC#N 388642616 346562965 /nfs/dbraw/zinc/56/29/65/346562965.db2.gz PCKWVJMPVOUAHW-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CCOC(=O)[C@@H](C)[C@@H](C)NCC#N 388642614 346562973 /nfs/dbraw/zinc/56/29/73/346562973.db2.gz PCKWVJMPVOUAHW-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CCOC(=O)[C@H](C)[C@@H](C)NCC#N 388642612 346562978 /nfs/dbraw/zinc/56/29/78/346562978.db2.gz PCKWVJMPVOUAHW-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CCOC(=O)[C@H](C)[C@H](C)NCC#N 388642615 346563046 /nfs/dbraw/zinc/56/30/46/346563046.db2.gz PCKWVJMPVOUAHW-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CCC(=O)N[C@](C)(C#N)CN(C)C 388640343 346563074 /nfs/dbraw/zinc/56/30/74/346563074.db2.gz OFVXLOUYVFNUHF-SECBINFHSA-N 0 0 183.255 0.356 20 30 ACEDRN N#C[C@H]1CN(CCCCF)CCO1 388681990 346563677 /nfs/dbraw/zinc/56/36/77/346563677.db2.gz IWZLIXLTPCAGNC-VIFPVBQESA-N 0 0 186.230 0.960 20 30 ACEDRN N#C[C@@H]1CN(CCCCF)CCO1 388681989 346563911 /nfs/dbraw/zinc/56/39/11/346563911.db2.gz IWZLIXLTPCAGNC-SECBINFHSA-N 0 0 186.230 0.960 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C)COC 388675759 346564041 /nfs/dbraw/zinc/56/40/41/346564041.db2.gz YXCXICBLVIMBKN-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN CCO[C@H]1COCC[C@H]1NCC#N 388722544 346564255 /nfs/dbraw/zinc/56/42/55/346564255.db2.gz SQDQISQWOMHVDN-BDAKNGLRSA-N 0 0 184.239 0.294 20 30 ACEDRN CCO[C@H]1COCC[C@@H]1NCC#N 388722560 346564486 /nfs/dbraw/zinc/56/44/86/346564486.db2.gz SQDQISQWOMHVDN-IUCAKERBSA-N 0 0 184.239 0.294 20 30 ACEDRN C=CC[C@@H](C)NC(=O)NCCOC 388716610 346564576 /nfs/dbraw/zinc/56/45/76/346564576.db2.gz QZBHMSFUWVOSTN-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN COC(=O)C[C@@H]1CCCN1CC#N 388703935 346564578 /nfs/dbraw/zinc/56/45/78/346564578.db2.gz NYOQUUSKKMMKFR-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN C=CCNC(=O)NCC1(C#N)CC1 388718163 346564586 /nfs/dbraw/zinc/56/45/86/346564586.db2.gz RNUSWOTZCZKJNK-UHFFFAOYSA-N 0 0 179.223 0.775 20 30 ACEDRN COC(=O)C[C@H]1CCCN1CC#N 388703930 346564632 /nfs/dbraw/zinc/56/46/32/346564632.db2.gz NYOQUUSKKMMKFR-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CCO[C@@H]1COCC[C@@H]1NCC#N 388722550 346564695 /nfs/dbraw/zinc/56/46/95/346564695.db2.gz SQDQISQWOMHVDN-DTWKUNHWSA-N 0 0 184.239 0.294 20 30 ACEDRN CCO[C@@H]1COCC[C@H]1NCC#N 388722566 346564699 /nfs/dbraw/zinc/56/46/99/346564699.db2.gz SQDQISQWOMHVDN-RKDXNWHRSA-N 0 0 184.239 0.294 20 30 ACEDRN COCCCC(=O)NC1(C#N)CC1 388729625 346564732 /nfs/dbraw/zinc/56/47/32/346564732.db2.gz UYDRAUBMQYPUAF-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN C=CC[C@H](C)NC(=O)NCCOC 388716612 346564757 /nfs/dbraw/zinc/56/47/57/346564757.db2.gz QZBHMSFUWVOSTN-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)N[C@@H](C)C#N 388749741 346565243 /nfs/dbraw/zinc/56/52/43/346565243.db2.gz ZWFGJJOBCNNUFX-FXQIFTODSA-N 0 0 182.223 0.440 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N[C@@H](C)C#N 388749747 346565248 /nfs/dbraw/zinc/56/52/48/346565248.db2.gz ZWFGJJOBCNNUFX-XLPZGREQSA-N 0 0 182.223 0.440 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](C)C#N 388749729 346565286 /nfs/dbraw/zinc/56/52/86/346565286.db2.gz ZWFGJJOBCNNUFX-BIIVOSGPSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@H](CO)CNC(=O)CCCC#N 388730183 346565322 /nfs/dbraw/zinc/56/53/22/346565322.db2.gz VDCZRQOXJQYCTP-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CC(C)N(CCC#N)C(=O)[C@H](C)O 388736678 346565536 /nfs/dbraw/zinc/56/55/36/346565536.db2.gz WRZJOWQZWKUUFQ-QMMMGPOBSA-N 0 0 184.239 0.518 20 30 ACEDRN C[C@@H](CO)CNC(=O)CCCC#N 388730146 346565555 /nfs/dbraw/zinc/56/55/55/346565555.db2.gz VDCZRQOXJQYCTP-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)N[C@@H](C)C#N 388749746 346565558 /nfs/dbraw/zinc/56/55/58/346565558.db2.gz ZWFGJJOBCNNUFX-RNJXMRFFSA-N 0 0 182.223 0.440 20 30 ACEDRN CC1(C(=O)NCCCC#N)COC1 388741277 346565585 /nfs/dbraw/zinc/56/55/85/346565585.db2.gz XZGGYXCRONEFDV-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C=CCN(C)C(=O)CCC(=O)OC 388735017 346565602 /nfs/dbraw/zinc/56/56/02/346565602.db2.gz WJOFZTKHUQLJEN-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N(C)CC#N 388772801 346566258 /nfs/dbraw/zinc/56/62/58/346566258.db2.gz HIOHZVNKKSBRBY-SECBINFHSA-N 0 0 184.239 0.519 20 30 ACEDRN CC#CCCNC(=O)CSCC#N 388758671 346566434 /nfs/dbraw/zinc/56/64/34/346566434.db2.gz DGJFEDBLYTVKFG-UHFFFAOYSA-N 0 0 196.275 0.773 20 30 ACEDRN Cc1nnc(CN[C@H](C)CC#N)[nH]1 388756817 346566449 /nfs/dbraw/zinc/56/64/49/346566449.db2.gz CYZCUHNXRBSGEL-ZCFIWIBFSA-N 0 0 179.227 0.505 20 30 ACEDRN CCC[C@](C)(O)C(=O)N(C)CC#N 388772802 346566497 /nfs/dbraw/zinc/56/64/97/346566497.db2.gz HIOHZVNKKSBRBY-VIFPVBQESA-N 0 0 184.239 0.519 20 30 ACEDRN Cc1nnc(CN[C@@H](C)CC#N)[nH]1 388756816 346566520 /nfs/dbraw/zinc/56/65/20/346566520.db2.gz CYZCUHNXRBSGEL-LURJTMIESA-N 0 0 179.227 0.505 20 30 ACEDRN CN(CC#N)C(=O)CC(C)(C)C#N 388792341 346566964 /nfs/dbraw/zinc/56/69/64/346566964.db2.gz MEEAWUPHFRQBDK-UHFFFAOYSA-N 0 0 179.223 0.908 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)C(=O)NC 388789423 346567106 /nfs/dbraw/zinc/56/71/06/346567106.db2.gz LNLALCSXKFLQNW-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCC(C)=O 388847467 346568275 /nfs/dbraw/zinc/56/82/75/346568275.db2.gz ZQEPCTOWRKMATP-MRVPVSSYSA-N 0 0 185.223 0.019 20 30 ACEDRN CN(CC1(C#N)CC1)C1(CO)CC1 388881517 346568669 /nfs/dbraw/zinc/56/86/69/346568669.db2.gz IXNTVJOMJMZMSD-UHFFFAOYSA-N 0 0 180.251 0.747 20 30 ACEDRN COCCNC(=O)CC(C)(C)C#N 388894412 346568686 /nfs/dbraw/zinc/56/86/86/346568686.db2.gz LYZQLQNRPLCLAQ-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN C=C[C@@H](NCCCC#N)C(=O)OC 388855333 346568776 /nfs/dbraw/zinc/56/87/76/346568776.db2.gz CHXBCWJSFQXDSH-MRVPVSSYSA-N 0 0 182.223 0.607 20 30 ACEDRN CCN(CC#N)Cc1nnc(C)[nH]1 388888387 346568807 /nfs/dbraw/zinc/56/88/07/346568807.db2.gz KUOBMESGQXZTPH-UHFFFAOYSA-N 0 0 179.227 0.459 20 30 ACEDRN C=C[C@H](NCCCC#N)C(=O)OC 388855338 346568884 /nfs/dbraw/zinc/56/88/84/346568884.db2.gz CHXBCWJSFQXDSH-QMMMGPOBSA-N 0 0 182.223 0.607 20 30 ACEDRN C[C@H](C#N)CNC(=O)N[C@@H](C)CF 388862956 346568909 /nfs/dbraw/zinc/56/89/09/346568909.db2.gz FGSPFUJGSXHNPD-RQJHMYQMSA-N 0 0 187.218 0.803 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N[C@H](C)CF 388862954 346569024 /nfs/dbraw/zinc/56/90/24/346569024.db2.gz FGSPFUJGSXHNPD-NKWVEPMBSA-N 0 0 187.218 0.803 20 30 ACEDRN C[C@H](C#N)CNC(=O)N[C@H](C)CF 388862955 346569179 /nfs/dbraw/zinc/56/91/79/346569179.db2.gz FGSPFUJGSXHNPD-RNFRBKRXSA-N 0 0 187.218 0.803 20 30 ACEDRN C[C@@H](CF)NC(=O)NC[C@@H](C)C#N 388862951 346569186 /nfs/dbraw/zinc/56/91/86/346569186.db2.gz FGSPFUJGSXHNPD-BQBZGAKWSA-N 0 0 187.218 0.803 20 30 ACEDRN Cc1cc(C)n(CCN(C)CC#N)n1 389000946 346569750 /nfs/dbraw/zinc/56/97/50/346569750.db2.gz QDRKTXAFAFBFJB-UHFFFAOYSA-N 0 0 192.266 0.955 20 30 ACEDRN CC#CCN(C)[C@@H](C)C(=O)OCC 388899072 346569999 /nfs/dbraw/zinc/56/99/99/346569999.db2.gz MZMZCCUPFFPCMD-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C[C@@H](CC#N)N(C)CCn1cncn1 388989709 346570137 /nfs/dbraw/zinc/57/01/37/346570137.db2.gz ZXCIYDNXHSWPKV-VIFPVBQESA-N 0 0 193.254 0.512 20 30 ACEDRN C[C@H](CC#N)N(C)CCn1cncn1 388989708 346570299 /nfs/dbraw/zinc/57/02/99/346570299.db2.gz ZXCIYDNXHSWPKV-SECBINFHSA-N 0 0 193.254 0.512 20 30 ACEDRN N#CCN[C@@H](CO)c1cccc(F)c1 389229079 346570670 /nfs/dbraw/zinc/57/06/70/346570670.db2.gz SGDFYPZFZNMZJL-JTQLQIEISA-N 0 0 194.209 0.972 20 30 ACEDRN C=C(C)CN[C@]1(C(=O)OC)CCOC1 389200488 346570716 /nfs/dbraw/zinc/57/07/16/346570716.db2.gz DFSBIOXZEGKUCI-SNVBAGLBSA-N 0 0 199.250 0.484 20 30 ACEDRN C[C@H](CC#N)N[C@H](C)c1nnnn1C 389220658 346570740 /nfs/dbraw/zinc/57/07/40/346570740.db2.gz NDFGYMKQVFSXDY-RNFRBKRXSA-N 0 0 194.242 0.163 20 30 ACEDRN C=C(C)CN[C@@]1(C(=O)OC)CCOC1 389200487 346570838 /nfs/dbraw/zinc/57/08/38/346570838.db2.gz DFSBIOXZEGKUCI-JTQLQIEISA-N 0 0 199.250 0.484 20 30 ACEDRN C[C@@H](CC#N)N[C@H](C)c1nnnn1C 389220657 346571017 /nfs/dbraw/zinc/57/10/17/346571017.db2.gz NDFGYMKQVFSXDY-NKWVEPMBSA-N 0 0 194.242 0.163 20 30 ACEDRN N#CCN[C@H](CO)c1cccc(F)c1 389229080 346571063 /nfs/dbraw/zinc/57/10/63/346571063.db2.gz SGDFYPZFZNMZJL-SNVBAGLBSA-N 0 0 194.209 0.972 20 30 ACEDRN C[C@H](N[C@H](C)CC#N)c1nnnn1C 389220659 346571133 /nfs/dbraw/zinc/57/11/33/346571133.db2.gz NDFGYMKQVFSXDY-RQJHMYQMSA-N 0 0 194.242 0.163 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCn1cccn1 389260007 346571451 /nfs/dbraw/zinc/57/14/51/346571451.db2.gz GFKZMWWABXHLMB-QMMMGPOBSA-N 0 0 192.222 0.301 20 30 ACEDRN COC(=O)C(C)(C)NCC1(C#N)CC1 389266376 346571731 /nfs/dbraw/zinc/57/17/31/346571731.db2.gz JOJUFKQHXWLZMG-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](CC#N)NCc1ncnn1C 389357054 346572350 /nfs/dbraw/zinc/57/23/50/346572350.db2.gz LZRDVTSUTINABP-QMMMGPOBSA-N 0 0 193.254 0.597 20 30 ACEDRN CC[C@H](CC#N)NCc1ncnn1C 389357050 346572355 /nfs/dbraw/zinc/57/23/55/346572355.db2.gz LZRDVTSUTINABP-MRVPVSSYSA-N 0 0 193.254 0.597 20 30 ACEDRN CCN1C[C@H](NCCC#N)CC1=O 391552397 346573825 /nfs/dbraw/zinc/57/38/25/346573825.db2.gz SMKRTZXZJRJDEA-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CCN1C[C@@H](NCCC#N)CC1=O 391552398 346574118 /nfs/dbraw/zinc/57/41/18/346574118.db2.gz SMKRTZXZJRJDEA-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN N#CCC(=O)NCC[N@H+]1CC=CCC1 392822150 346574349 /nfs/dbraw/zinc/57/43/49/346574349.db2.gz RQSFWEMPDACXEC-UHFFFAOYSA-N 0 0 193.250 0.278 20 30 ACEDRN CC[C@@H](CO)N(C)C(=O)CC#N 393305996 346574617 /nfs/dbraw/zinc/57/46/17/346574617.db2.gz YPWPDVGGKRKPGX-ZETCQYMHSA-N 0 0 170.212 0.129 20 30 ACEDRN CCOCCN1CC(C)(C#N)C1 393316691 346575084 /nfs/dbraw/zinc/57/50/84/346575084.db2.gz SVMWHTNVWCNVNV-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN CC[C@H](CO)N(C)C(=O)CC#N 393305995 346575105 /nfs/dbraw/zinc/57/51/05/346575105.db2.gz YPWPDVGGKRKPGX-SSDOTTSWSA-N 0 0 170.212 0.129 20 30 ACEDRN C=C[C@H](NCCCF)C(=O)OC 393349370 346576743 /nfs/dbraw/zinc/57/67/43/346576743.db2.gz RJKPAQDGQIMKTG-ZETCQYMHSA-N 0 0 175.203 0.663 20 30 ACEDRN N#CCSCC(=O)N1CC(F)C1 393356264 346576807 /nfs/dbraw/zinc/57/68/07/346576807.db2.gz UNCZAQZUMZDCSP-UHFFFAOYSA-N 0 0 188.227 0.423 20 30 ACEDRN CC#CCNC(=O)CSCC#N 393348558 346576868 /nfs/dbraw/zinc/57/68/68/346576868.db2.gz NZKLDZULSWXHOW-UHFFFAOYSA-N 0 0 182.248 0.383 20 30 ACEDRN C=C[C@@H](NCCCF)C(=O)OC 393349364 346577203 /nfs/dbraw/zinc/57/72/03/346577203.db2.gz RJKPAQDGQIMKTG-SSDOTTSWSA-N 0 0 175.203 0.663 20 30 ACEDRN CNC(=S)NN=C(C)COC 393475794 346577540 /nfs/dbraw/zinc/57/75/40/346577540.db2.gz FBBUKTJSZQAPRR-UHFFFAOYSA-N 0 0 175.257 0.103 20 30 ACEDRN CC(C)(C)C[C@@H](CO)NC(=O)CC#N 393460612 346577578 /nfs/dbraw/zinc/57/75/78/346577578.db2.gz LUMBVXAXLDPZTC-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CO[C@H](CNC(=O)CC#N)C1CC1 393475802 346577583 /nfs/dbraw/zinc/57/75/83/346577583.db2.gz OTXAGIAQSPDVMQ-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCCOCCn1ccsc1=O 393448277 346577667 /nfs/dbraw/zinc/57/76/67/346577667.db2.gz CKUQDAGAOFEFRU-UHFFFAOYSA-N 0 0 198.247 0.840 20 30 ACEDRN CN(CCC#N)Cc1csnn1 393376633 346577709 /nfs/dbraw/zinc/57/77/09/346577709.db2.gz WLFMUUDCFCZUDK-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN CO[C@@H](CNC(=O)CC#N)C1CC1 393475805 346577712 /nfs/dbraw/zinc/57/77/12/346577712.db2.gz OTXAGIAQSPDVMQ-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN CC(C)(C)C[C@H](CO)NC(=O)CC#N 393460611 346577738 /nfs/dbraw/zinc/57/77/38/346577738.db2.gz LUMBVXAXLDPZTC-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)(CO)CCCNC(=O)CC#N 393433357 346577843 /nfs/dbraw/zinc/57/78/43/346577843.db2.gz RFPUZQNYOXFHIK-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@H](CNC(=O)[C@@H](C)C#N)OC 393539388 346578101 /nfs/dbraw/zinc/57/81/01/346578101.db2.gz RLYJAMGTSDAQLR-JGVFFNPUSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](CNC(=O)[C@H](C)C#N)OC 393539389 346578132 /nfs/dbraw/zinc/57/81/32/346578132.db2.gz RLYJAMGTSDAQLR-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](CNC(=O)[C@@H](C)C#N)OC 393539390 346578210 /nfs/dbraw/zinc/57/82/10/346578210.db2.gz RLYJAMGTSDAQLR-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN COC(=O)CN(CC#N)CC(F)F 393545737 346578258 /nfs/dbraw/zinc/57/82/58/346578258.db2.gz JPYORJAXMKXJPN-UHFFFAOYSA-N 0 0 192.165 0.250 20 30 ACEDRN C[C@@H](O)CC(C)(C)CNC(=O)CC#N 393538684 346578310 /nfs/dbraw/zinc/57/83/10/346578310.db2.gz VKMWSCRILYWRBK-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](O)CC(C)(C)CNC(=O)CC#N 393538685 346578350 /nfs/dbraw/zinc/57/83/50/346578350.db2.gz VKMWSCRILYWRBK-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](CNC(=O)[C@H](C)C#N)OC 393539387 346578377 /nfs/dbraw/zinc/57/83/77/346578377.db2.gz RLYJAMGTSDAQLR-HTQZYQBOSA-N 0 0 184.239 0.687 20 30 ACEDRN CCOCCCCNC(=O)CC#N 393547994 346578406 /nfs/dbraw/zinc/57/84/06/346578406.db2.gz PLAXEGGZFDEBBQ-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN CN(CC#N)C[C@@](C)(O)C(F)(F)F 393550812 346578953 /nfs/dbraw/zinc/57/89/53/346578953.db2.gz RIPRPAUKXSBCMC-ZCFIWIBFSA-N 0 0 196.172 0.755 20 30 ACEDRN N#CCN[C@H](CCO)c1ccco1 393556453 346578888 /nfs/dbraw/zinc/57/88/88/346578888.db2.gz OGVXZFHEAGBFCQ-MRVPVSSYSA-N 0 0 180.207 0.816 20 30 ACEDRN C=CCCC[N@H+]1CCC[C@H]1C(N)=O 393556787 346578896 /nfs/dbraw/zinc/57/88/96/346578896.db2.gz VGCLFDIUADDERY-VIFPVBQESA-N 0 0 182.267 0.902 20 30 ACEDRN C=CCNC(=O)CCn1ccnc1 393549048 346578988 /nfs/dbraw/zinc/57/89/88/346578988.db2.gz MOMCPPKWZMCYAB-UHFFFAOYSA-N 0 0 179.223 0.575 20 30 ACEDRN N#CCN[C@@H](CCO)c1ccco1 393556455 346579047 /nfs/dbraw/zinc/57/90/47/346579047.db2.gz OGVXZFHEAGBFCQ-QMMMGPOBSA-N 0 0 180.207 0.816 20 30 ACEDRN CCOCC[C@H](O)CN(C)CC#N 393563292 346579555 /nfs/dbraw/zinc/57/95/55/346579555.db2.gz JUABRRXXLGFLEG-VIFPVBQESA-N 0 0 186.255 0.229 20 30 ACEDRN N#CCN(CC#N)C(=O)CC1CC1 393567724 346579620 /nfs/dbraw/zinc/57/96/20/346579620.db2.gz OXZBAGCBZAIWEM-UHFFFAOYSA-N 0 0 177.207 0.662 20 30 ACEDRN CCOCC[C@@H](O)CN(C)CC#N 393563291 346579793 /nfs/dbraw/zinc/57/97/93/346579793.db2.gz JUABRRXXLGFLEG-SECBINFHSA-N 0 0 186.255 0.229 20 30 ACEDRN C[C@@H]1OCCC1N=Nc1nc[nH]n1 393590468 346580101 /nfs/dbraw/zinc/58/01/01/346580101.db2.gz NIUPAWWQHCCNGT-YFKPBYRVSA-N 0 0 181.199 0.381 20 30 ACEDRN C[C@H]1OCCC1N=Nc1nc[nH]n1 393590467 346580105 /nfs/dbraw/zinc/58/01/05/346580105.db2.gz NIUPAWWQHCCNGT-RXMQYKEDSA-N 0 0 181.199 0.381 20 30 ACEDRN C=CCOCC(=O)NC1CC1 393675785 346580700 /nfs/dbraw/zinc/58/07/00/346580700.db2.gz UTAXCBHPTVTKFY-UHFFFAOYSA-N 0 0 155.197 0.468 20 30 ACEDRN C=CCNC(=O)N[C@H](C)CCOC 393706834 346581432 /nfs/dbraw/zinc/58/14/32/346581432.db2.gz WPIXEBMFOSUVDT-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C/C=C/C[C@@H](CO)NC(=O)CC#N 393709976 346581814 /nfs/dbraw/zinc/58/18/14/346581814.db2.gz VYHKAFSECYEYEH-SGJFDWMWSA-N 0 0 182.223 0.343 20 30 ACEDRN C/C=C\C[C@@H](CO)NC(=O)CC#N 393709975 346581872 /nfs/dbraw/zinc/58/18/72/346581872.db2.gz VYHKAFSECYEYEH-KZUAUGPASA-N 0 0 182.223 0.343 20 30 ACEDRN CNC(=S)NN=Cc1nc[nH]c1C 393712548 346581918 /nfs/dbraw/zinc/58/19/18/346581918.db2.gz VGWPGZQTBQIYJZ-UHFFFAOYSA-N 0 0 197.267 0.146 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NCCCC#N 393713344 346581964 /nfs/dbraw/zinc/58/19/64/346581964.db2.gz BYIKTCHCQDFHHF-MRVPVSSYSA-N 0 0 184.239 0.423 20 30 ACEDRN C/C=C\C[C@H](CO)NC(=O)CC#N 393709978 346581978 /nfs/dbraw/zinc/58/19/78/346581978.db2.gz VYHKAFSECYEYEH-YAJNLLPGSA-N 0 0 182.223 0.343 20 30 ACEDRN CC#CCN(CCC)CC(=O)NC 393713505 346582037 /nfs/dbraw/zinc/58/20/37/346582037.db2.gz DGEOLXPAVXANJM-UHFFFAOYSA-N 0 0 182.267 0.468 20 30 ACEDRN C=CCNC(=O)N[C@@H](C)CCOC 393706835 346582058 /nfs/dbraw/zinc/58/20/58/346582058.db2.gz WPIXEBMFOSUVDT-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CN(CCCO)C(=O)CCCC#N 393710205 346582085 /nfs/dbraw/zinc/58/20/85/346582085.db2.gz WVKAFZZSKQPBGW-UHFFFAOYSA-N 0 0 184.239 0.521 20 30 ACEDRN C/C=C/C[C@H](CO)NC(=O)CC#N 393709977 346582136 /nfs/dbraw/zinc/58/21/36/346582136.db2.gz VYHKAFSECYEYEH-UFUPEUMYSA-N 0 0 182.223 0.343 20 30 ACEDRN COCC(C)(C)N(C)C(=O)CC#N 393715566 346582411 /nfs/dbraw/zinc/58/24/11/346582411.db2.gz PHXBCMZPYMNHJT-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN CN(CC#N)CCc1cnccn1 393715382 346582433 /nfs/dbraw/zinc/58/24/33/346582433.db2.gz OFTSMCJBTYHOPB-UHFFFAOYSA-N 0 0 176.223 0.474 20 30 ACEDRN CCN(CC#N)Cc1cnnn1C 393715690 346582471 /nfs/dbraw/zinc/58/24/71/346582471.db2.gz PCJNLZMNUFKEKV-UHFFFAOYSA-N 0 0 179.227 0.161 20 30 ACEDRN CC(C)(C)C=NN1C(=O)CNC1=O 393717007 346582695 /nfs/dbraw/zinc/58/26/95/346582695.db2.gz WKTZQNLDHDTIPM-UHFFFAOYSA-N 0 0 183.211 0.570 20 30 ACEDRN COCC(=O)N[C@H](C#N)C(C)(C)C 393715871 346582711 /nfs/dbraw/zinc/58/27/11/346582711.db2.gz QPRCDTQTGUCMHI-SSDOTTSWSA-N 0 0 184.239 0.687 20 30 ACEDRN COCC(=O)N[C@@H](C#N)C(C)(C)C 393715873 346582740 /nfs/dbraw/zinc/58/27/40/346582740.db2.gz QPRCDTQTGUCMHI-ZETCQYMHSA-N 0 0 184.239 0.687 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCC(F)F 393721523 346583152 /nfs/dbraw/zinc/58/31/52/346583152.db2.gz CWWSYNRGQLIWEW-YFKPBYRVSA-N 0 0 191.181 0.710 20 30 ACEDRN CC(C)[C@H](O)C(=O)NC[C@@H](C)C#N 393720841 346583218 /nfs/dbraw/zinc/58/32/18/346583218.db2.gz UDDUSMFGJCZZKV-YUMQZZPRSA-N 0 0 184.239 0.279 20 30 ACEDRN CC(C)[C@H](O)C(=O)NC[C@H](C)C#N 393720840 346583232 /nfs/dbraw/zinc/58/32/32/346583232.db2.gz UDDUSMFGJCZZKV-SFYZADRCSA-N 0 0 184.239 0.279 20 30 ACEDRN C=CCCC(=O)NCC(=O)N(C)C 393723182 346583242 /nfs/dbraw/zinc/58/32/42/346583242.db2.gz LRHFRQXZYYQILI-UHFFFAOYSA-N 0 0 184.239 0.157 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCC(F)F 393721521 346583245 /nfs/dbraw/zinc/58/32/45/346583245.db2.gz CWWSYNRGQLIWEW-RXMQYKEDSA-N 0 0 191.181 0.710 20 30 ACEDRN C=CCNC(=O)CN[C@@H](CC)CC#N 393847689 346583314 /nfs/dbraw/zinc/58/33/14/346583314.db2.gz RWPJEHSTKYHOJB-VIFPVBQESA-N 0 0 195.266 0.570 20 30 ACEDRN C=CCNC(=O)CN[C@H](CC)CC#N 393847684 346583366 /nfs/dbraw/zinc/58/33/66/346583366.db2.gz RWPJEHSTKYHOJB-SECBINFHSA-N 0 0 195.266 0.570 20 30 ACEDRN C=CCN(CCOC)CC(=O)OC 393723373 346583377 /nfs/dbraw/zinc/58/33/77/346583377.db2.gz MFMZAMRSIFCNDC-UHFFFAOYSA-N 0 0 187.239 0.294 20 30 ACEDRN CC(C)(O)CC(=O)NCCCC#N 393725116 346583383 /nfs/dbraw/zinc/58/33/83/346583383.db2.gz XXRRYJJMMLXVKY-UHFFFAOYSA-N 0 0 184.239 0.567 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](CO)C(C)(C)C 394005478 346583800 /nfs/dbraw/zinc/58/38/00/346583800.db2.gz SEKZWYFGQHUQLH-HTQZYQBOSA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](CO)C(C)(C)C 394005480 346583835 /nfs/dbraw/zinc/58/38/35/346583835.db2.gz SEKZWYFGQHUQLH-JGVFFNPUSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@H](CO)CNC(=O)[C@H](C)C#N 394173637 346583837 /nfs/dbraw/zinc/58/38/37/346583837.db2.gz CBSCVVBEIBJITP-BDAKNGLRSA-N 0 0 198.266 0.527 20 30 ACEDRN CC(C)[C@@H](CO)CNC(=O)[C@@H](C)C#N 394173643 346583870 /nfs/dbraw/zinc/58/38/70/346583870.db2.gz CBSCVVBEIBJITP-DTWKUNHWSA-N 0 0 198.266 0.527 20 30 ACEDRN CC(C)[C@H](CO)CNC(=O)[C@@H](C)C#N 394173644 346583926 /nfs/dbraw/zinc/58/39/26/346583926.db2.gz CBSCVVBEIBJITP-IUCAKERBSA-N 0 0 198.266 0.527 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](CO)C(C)(C)C 394005485 346584038 /nfs/dbraw/zinc/58/40/38/346584038.db2.gz SEKZWYFGQHUQLH-YUMQZZPRSA-N 0 0 198.266 0.669 20 30 ACEDRN C=CCOCCSCC(=O)NC 393922454 346584167 /nfs/dbraw/zinc/58/41/67/346584167.db2.gz BLBUDELNOBKVOW-UHFFFAOYSA-N 0 0 189.280 0.668 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H](CO)C(C)(C)C 394005483 346584264 /nfs/dbraw/zinc/58/42/64/346584264.db2.gz SEKZWYFGQHUQLH-SFYZADRCSA-N 0 0 198.266 0.669 20 30 ACEDRN CCN(CC#N)CCOCCC#N 393916614 346584354 /nfs/dbraw/zinc/58/43/54/346584354.db2.gz JWLCRQCFRYDEBP-UHFFFAOYSA-N 0 0 181.239 0.762 20 30 ACEDRN N#CCC(=O)N[C@@H](CO)C1CCCC1 395168852 346586951 /nfs/dbraw/zinc/58/69/51/346586951.db2.gz VPFZUTTVGXCZLW-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)N[C@H](CO)C1CCCC1 395168851 346587045 /nfs/dbraw/zinc/58/70/45/346587045.db2.gz VPFZUTTVGXCZLW-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H]1CN(CCOCCC#N)CCO1 395527876 346587269 /nfs/dbraw/zinc/58/72/69/346587269.db2.gz ZXVHEXTTWSEGAJ-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN CC[C@H](NC(=O)[C@@H](C#N)CC)[C@@H](C)O 395712883 346587402 /nfs/dbraw/zinc/58/74/02/346587402.db2.gz DNYFPTRKLGKHOR-HLTSFMKQSA-N 0 0 198.266 0.812 20 30 ACEDRN CN(CCC#N)CC[C@H]1CCNC1=O 395839302 346587472 /nfs/dbraw/zinc/58/74/72/346587472.db2.gz BNMNIVOJEOXCKF-SECBINFHSA-N 0 0 195.266 0.358 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](CC)[C@H](C)O 395712882 346587494 /nfs/dbraw/zinc/58/74/94/346587494.db2.gz DNYFPTRKLGKHOR-DJLDLDEBSA-N 0 0 198.266 0.812 20 30 ACEDRN CN(CCC#N)CC[C@@H]1CCNC1=O 395839304 346587768 /nfs/dbraw/zinc/58/77/68/346587768.db2.gz BNMNIVOJEOXCKF-VIFPVBQESA-N 0 0 195.266 0.358 20 30 ACEDRN CC[C@H](NC(=O)[C@@H](C#N)CC)[C@H](C)O 395712885 346587787 /nfs/dbraw/zinc/58/77/87/346587787.db2.gz DNYFPTRKLGKHOR-YIZRAAEISA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@@H]1CN(CCOCCC#N)CCO1 395527877 346587840 /nfs/dbraw/zinc/58/78/40/346587840.db2.gz ZXVHEXTTWSEGAJ-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](CC)[C@@H](C)O 395712884 346587876 /nfs/dbraw/zinc/58/78/76/346587876.db2.gz DNYFPTRKLGKHOR-IWSPIJDZSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](CN1CCO[C@H](C#N)C1)OC 397078339 346591500 /nfs/dbraw/zinc/59/15/00/346591500.db2.gz DZDHHGHRBMJNLJ-NXEZZACHSA-N 0 0 198.266 0.636 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@@H](C)C#N 397213258 346591503 /nfs/dbraw/zinc/59/15/03/346591503.db2.gz ZRFZMAFQOSBTQE-NKWVEPMBSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](O)CNC(=O)C1(C#N)CCC1 397191360 346591518 /nfs/dbraw/zinc/59/15/18/346591518.db2.gz LVVCYYGVKOKGSK-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN COC(=O)CN1CCC(CC#N)CC1 397202940 346591524 /nfs/dbraw/zinc/59/15/24/346591524.db2.gz RFONNQLRHFIGLY-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@@H](C#N)CC 397191932 346591531 /nfs/dbraw/zinc/59/15/31/346591531.db2.gz MDCVTZBIXHAOMR-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@@H](C#N)CC 397191930 346591534 /nfs/dbraw/zinc/59/15/34/346591534.db2.gz MDCVTZBIXHAOMR-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@H](C#N)CC 397191933 346591547 /nfs/dbraw/zinc/59/15/47/346591547.db2.gz MDCVTZBIXHAOMR-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](O)CNC(=O)C(C)(C)C#N 397174844 346591551 /nfs/dbraw/zinc/59/15/51/346591551.db2.gz FRVRFWSJPFJGGV-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@H](C)C#N 397213259 346591555 /nfs/dbraw/zinc/59/15/55/346591555.db2.gz ZRFZMAFQOSBTQE-RNFRBKRXSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@@H](C)C#N 397213257 346591564 /nfs/dbraw/zinc/59/15/64/346591564.db2.gz ZRFZMAFQOSBTQE-BQBZGAKWSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@@H](CN1CCO[C@@H](C#N)C1)OC 397078340 346591683 /nfs/dbraw/zinc/59/16/83/346591683.db2.gz DZDHHGHRBMJNLJ-UWVGGRQHSA-N 0 0 198.266 0.636 20 30 ACEDRN CC[C@@H](CN1CCO[C@H](C#N)C1)OC 397078341 346591688 /nfs/dbraw/zinc/59/16/88/346591688.db2.gz DZDHHGHRBMJNLJ-VHSXEESVSA-N 0 0 198.266 0.636 20 30 ACEDRN CC[C@H](CN1CCO[C@@H](C#N)C1)OC 397078342 346591703 /nfs/dbraw/zinc/59/17/03/346591703.db2.gz DZDHHGHRBMJNLJ-ZJUUUORDSA-N 0 0 198.266 0.636 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@](C)(C#N)CC 397209674 346591709 /nfs/dbraw/zinc/59/17/09/346591709.db2.gz WMNNRZNLOXJQEV-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@H](C)C#N 397213260 346591756 /nfs/dbraw/zinc/59/17/56/346591756.db2.gz ZRFZMAFQOSBTQE-RQJHMYQMSA-N 0 0 170.212 0.033 20 30 ACEDRN CC[C@H](CN(C)CC#N)OC 397113056 346591962 /nfs/dbraw/zinc/59/19/62/346591962.db2.gz RYOVLIFAOXJRLK-MRVPVSSYSA-N 0 0 156.229 0.867 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@@](C)(C#N)CC 397209672 346591982 /nfs/dbraw/zinc/59/19/82/346591982.db2.gz WMNNRZNLOXJQEV-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CNC(=O)C1(C#N)CCC1 397191362 346591988 /nfs/dbraw/zinc/59/19/88/346591988.db2.gz LVVCYYGVKOKGSK-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@](C)(C#N)CC 397209677 346592045 /nfs/dbraw/zinc/59/20/45/346592045.db2.gz WMNNRZNLOXJQEV-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@@](C)(C#N)CC 397209676 346592050 /nfs/dbraw/zinc/59/20/50/346592050.db2.gz WMNNRZNLOXJQEV-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CN(C)CC#N)OC 397113061 346592082 /nfs/dbraw/zinc/59/20/82/346592082.db2.gz RYOVLIFAOXJRLK-QMMMGPOBSA-N 0 0 156.229 0.867 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](O)CC 397191931 346592105 /nfs/dbraw/zinc/59/21/05/346592105.db2.gz MDCVTZBIXHAOMR-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN COCC(=O)N1CCC(CC#N)CC1 397134686 346592148 /nfs/dbraw/zinc/59/21/48/346592148.db2.gz ATAXOOQSOAKQIA-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COC(=O)CN1CCC[C@H](CC#N)C1 397682669 346592733 /nfs/dbraw/zinc/59/27/33/346592733.db2.gz KQKKKGJWPPUFCR-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN COCC(=O)N1CCC[C@H](CC#N)C1 397761570 346592953 /nfs/dbraw/zinc/59/29/53/346592953.db2.gz LDHZACJQZHZSFD-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN COCC(=O)N1CCC[C@@H](CC#N)C1 397761572 346593050 /nfs/dbraw/zinc/59/30/50/346593050.db2.gz LDHZACJQZHZSFD-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN Cc1ocnc1CNCCC#N 397889490 346593699 /nfs/dbraw/zinc/59/36/99/346593699.db2.gz LDIMPXBDAGZYKV-UHFFFAOYSA-N 0 0 165.196 0.986 20 30 ACEDRN Cc1ncc(CNCCC#N)o1 398011094 346594419 /nfs/dbraw/zinc/59/44/19/346594419.db2.gz LSVLZLNZTVHYSA-UHFFFAOYSA-N 0 0 165.196 0.986 20 30 ACEDRN COC[C@H](NC(=O)[C@H](C)C#N)C1CC1 398341605 346595713 /nfs/dbraw/zinc/59/57/13/346595713.db2.gz VISLZRSDEMUGIF-APPZFPTMSA-N 0 0 196.250 0.687 20 30 ACEDRN COC[C@H](NC(=O)[C@@H](C)C#N)C1CC1 398341607 346595776 /nfs/dbraw/zinc/59/57/76/346595776.db2.gz VISLZRSDEMUGIF-CBAPKCEASA-N 0 0 196.250 0.687 20 30 ACEDRN COC[C@@H](NC(=O)[C@@H](C)C#N)C1CC1 398341608 346595878 /nfs/dbraw/zinc/59/58/78/346595878.db2.gz VISLZRSDEMUGIF-IONNQARKSA-N 0 0 196.250 0.687 20 30 ACEDRN COC[C@@H](NC(=O)[C@H](C)C#N)C1CC1 398341610 346595908 /nfs/dbraw/zinc/59/59/08/346595908.db2.gz VISLZRSDEMUGIF-VXNVDRBHSA-N 0 0 196.250 0.687 20 30 ACEDRN CC[C@@H](O)CCCNC(=O)[C@@H](C)C#N 398547400 346596171 /nfs/dbraw/zinc/59/61/71/346596171.db2.gz DTECAKQEYWYZLW-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](O)CCCNC(=O)[C@H](C)C#N 398547403 346596254 /nfs/dbraw/zinc/59/62/54/346596254.db2.gz DTECAKQEYWYZLW-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CCCNC(=O)[C@@H](C)C#N 398547402 346596351 /nfs/dbraw/zinc/59/63/51/346596351.db2.gz DTECAKQEYWYZLW-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](O)CCCNC(=O)[C@H](C)C#N 398547399 346596358 /nfs/dbraw/zinc/59/63/58/346596358.db2.gz DTECAKQEYWYZLW-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](O)C[C@@H](C)CNC(=O)[C@@H](C)C#N 398418942 346596400 /nfs/dbraw/zinc/59/64/00/346596400.db2.gz BJKDKBPGIJYZET-VGMNWLOBSA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@H](O)C[C@H](C)CNC(=O)[C@H](C)C#N 398418945 346596554 /nfs/dbraw/zinc/59/65/54/346596554.db2.gz BJKDKBPGIJYZET-YIZRAAEISA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@H](O)C[C@H](C)CNC(=O)[C@@H](C)C#N 398418938 346596600 /nfs/dbraw/zinc/59/66/00/346596600.db2.gz BJKDKBPGIJYZET-CIUDSAMLSA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@H](O)C[C@@H](C)CNC(=O)[C@H](C)C#N 398418941 346596615 /nfs/dbraw/zinc/59/66/15/346596615.db2.gz BJKDKBPGIJYZET-HLTSFMKQSA-N 0 0 198.266 0.669 20 30 ACEDRN N#CCCCSCCC(N)=O 399175942 346597743 /nfs/dbraw/zinc/59/77/43/346597743.db2.gz QCPLXBQXELDYDP-UHFFFAOYSA-N 0 0 172.253 0.899 20 30 ACEDRN CC[C@@H](C#N)SCCC(N)=O 399180924 346597790 /nfs/dbraw/zinc/59/77/90/346597790.db2.gz SBMVVJOYDQQXQS-LURJTMIESA-N 0 0 172.253 0.897 20 30 ACEDRN CNC(=O)CCSCCC#N 399163529 346598019 /nfs/dbraw/zinc/59/80/19/346598019.db2.gz LNMJQGISVVLKRA-UHFFFAOYSA-N 0 0 172.253 0.769 20 30 ACEDRN CC[C@H](C#N)SCCC(N)=O 399180925 346598264 /nfs/dbraw/zinc/59/82/64/346598264.db2.gz SBMVVJOYDQQXQS-ZCFIWIBFSA-N 0 0 172.253 0.897 20 30 ACEDRN C[C@H](CC#N)NCc1cnns1 400290932 346600410 /nfs/dbraw/zinc/60/04/10/346600410.db2.gz LKBROTLYIODBQN-ZCFIWIBFSA-N 0 0 182.252 0.930 20 30 ACEDRN C[C@@H](CC#N)NCc1cnns1 400290931 346600530 /nfs/dbraw/zinc/60/05/30/346600530.db2.gz LKBROTLYIODBQN-LURJTMIESA-N 0 0 182.252 0.930 20 30 ACEDRN N#CCC(=O)N1CCC(CCO)CC1 400850387 346602218 /nfs/dbraw/zinc/60/22/18/346602218.db2.gz FUMBCFYAEOKDMC-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN COCCN(C)c1cncc(C#N)n1 401211668 346602930 /nfs/dbraw/zinc/60/29/30/346602930.db2.gz VIJPWRHXRAOQCN-UHFFFAOYSA-N 0 0 192.222 0.431 20 30 ACEDRN CCOCCNc1cncc(C#N)n1 401191357 346602948 /nfs/dbraw/zinc/60/29/48/346602948.db2.gz BAACWBJAPWGLRB-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN C[C@H](C#N)CNC(=O)C[C@@H]1CCOC1 401343813 346603507 /nfs/dbraw/zinc/60/35/07/346603507.db2.gz LMGQSLJJINPWEQ-BDAKNGLRSA-N 0 0 196.250 0.689 20 30 ACEDRN COC[C@H](C)Nc1cncc(C#N)n1 401287226 346603536 /nfs/dbraw/zinc/60/35/36/346603536.db2.gz OYFLFTISIMYNPI-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN COCC1(CC(=O)N[C@@H](C)C#N)CC1 401349129 346603778 /nfs/dbraw/zinc/60/37/78/346603778.db2.gz ONPRTMXZYVUGKC-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN COC[C@@H](C)Nc1cncc(C#N)n1 401287225 346603567 /nfs/dbraw/zinc/60/35/67/346603567.db2.gz OYFLFTISIMYNPI-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C[C@H]1CCOC1 401343814 346603572 /nfs/dbraw/zinc/60/35/72/346603572.db2.gz LMGQSLJJINPWEQ-DTWKUNHWSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@H](C#N)CNC(=O)C[C@H]1CCOC1 401343816 346603668 /nfs/dbraw/zinc/60/36/68/346603668.db2.gz LMGQSLJJINPWEQ-RKDXNWHRSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C[C@@H]1CCOC1 401337845 346603681 /nfs/dbraw/zinc/60/36/81/346603681.db2.gz IVLCTNHMFKXEHW-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C[C@H]1CCOC1 401337847 346603721 /nfs/dbraw/zinc/60/37/21/346603721.db2.gz IVLCTNHMFKXEHW-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C[C@H]1CCOC1 401337851 346603773 /nfs/dbraw/zinc/60/37/73/346603773.db2.gz IVLCTNHMFKXEHW-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CN(CCC#N)c1cncc(C#N)n1 401323781 346603822 /nfs/dbraw/zinc/60/38/22/346603822.db2.gz JLMLLNXUEKYJED-UHFFFAOYSA-N 0 0 187.206 0.698 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C[C@@H]1CCOC1 401343815 346603878 /nfs/dbraw/zinc/60/38/78/346603878.db2.gz LMGQSLJJINPWEQ-IUCAKERBSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC[C@@H]1CCOC1 401358858 346604256 /nfs/dbraw/zinc/60/42/56/346604256.db2.gz QDYLVFDQFKIQMA-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C[C@@H]1CCOC1 401361639 346604311 /nfs/dbraw/zinc/60/43/11/346604311.db2.gz HLYFAGIBFNDIGF-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN COCC1(CC(=O)N(C)CC#N)CC1 401368468 346604447 /nfs/dbraw/zinc/60/44/47/346604447.db2.gz UYXAETDAXLOOQE-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C[C@H]1CCOC1 401361634 346604483 /nfs/dbraw/zinc/60/44/83/346604483.db2.gz HLYFAGIBFNDIGF-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC[C@H]1CCOC1 401358859 346604490 /nfs/dbraw/zinc/60/44/90/346604490.db2.gz QDYLVFDQFKIQMA-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)C[C@H]1CCOC1 401361641 346604492 /nfs/dbraw/zinc/60/44/92/346604492.db2.gz HLYFAGIBFNDIGF-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)C[C@@H]1CCOC1 401361636 346604510 /nfs/dbraw/zinc/60/45/10/346604510.db2.gz HLYFAGIBFNDIGF-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN COCC1(CC(=O)NCC#N)CC1 401366501 346604586 /nfs/dbraw/zinc/60/45/86/346604586.db2.gz UHAWSHWIGCAWDV-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C[C@@H]1CCOC1 401374844 346604944 /nfs/dbraw/zinc/60/49/44/346604944.db2.gz XGWIMPBQQFYZCQ-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CCC#N)C(=O)C[C@H]1CCOC1 401376019 346605175 /nfs/dbraw/zinc/60/51/75/346605175.db2.gz XUVNAGYEVZKOBC-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CN(CCC#N)C(=O)C[C@@H]1CCOC1 401376020 346605294 /nfs/dbraw/zinc/60/52/94/346605294.db2.gz XUVNAGYEVZKOBC-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@H](CC#N)NC(=O)C[C@H]1CCOC1 401374845 346605296 /nfs/dbraw/zinc/60/52/96/346605296.db2.gz XGWIMPBQQFYZCQ-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](CC#N)NC(=O)C[C@@H]1CCOC1 401374841 346605338 /nfs/dbraw/zinc/60/53/38/346605338.db2.gz XGWIMPBQQFYZCQ-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN N#Cc1cncc(N[C@H]2CCOC2)n1 401376259 346605382 /nfs/dbraw/zinc/60/53/82/346605382.db2.gz JXAMGRYHRXZCFD-ZETCQYMHSA-N 0 0 190.206 0.549 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C[C@H]1CCOC1 401374842 346605380 /nfs/dbraw/zinc/60/53/80/346605380.db2.gz XGWIMPBQQFYZCQ-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN N#Cc1cncc(N[C@@H]2CCOC2)n1 401376257 346605397 /nfs/dbraw/zinc/60/53/97/346605397.db2.gz JXAMGRYHRXZCFD-SSDOTTSWSA-N 0 0 190.206 0.549 20 30 ACEDRN CC(C)(O)CNc1cncc(C#N)n1 401417922 346606678 /nfs/dbraw/zinc/60/66/78/346606678.db2.gz AEAZWRPWUHYFEG-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](CO)N(C)c1cncc(C#N)n1 401418485 346606772 /nfs/dbraw/zinc/60/67/72/346606772.db2.gz AJBSVZIAJUZUTL-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN CCN(CCO)c1cncc(C#N)n1 401429810 346607118 /nfs/dbraw/zinc/60/71/18/346607118.db2.gz FFYPQKSWSIFBOK-UHFFFAOYSA-N 0 0 192.222 0.167 20 30 ACEDRN CC[C@@H](CO)Nc1cncc(C#N)n1 401420356 346607169 /nfs/dbraw/zinc/60/71/69/346607169.db2.gz BAXFXAGICIHMCP-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN N#Cc1cncc(SCCCO)n1 401427047 346607186 /nfs/dbraw/zinc/60/71/86/346607186.db2.gz DEKILIQLSHRDSL-UHFFFAOYSA-N 0 0 195.247 0.823 20 30 ACEDRN N#Cc1cncc(NCCCO)n1 401428029 346607323 /nfs/dbraw/zinc/60/73/23/346607323.db2.gz DMJWAGQXEIJFGF-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN C[C@@H](O)CN(C)c1cncc(C#N)n1 401424863 346607425 /nfs/dbraw/zinc/60/74/25/346607425.db2.gz CMJBLXIAIBACLX-SSDOTTSWSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@@H](CO)CNc1cncc(C#N)n1 401430481 346607434 /nfs/dbraw/zinc/60/74/34/346607434.db2.gz FKFYEDRBEXQHAW-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN CC[C@H](CO)Nc1cncc(C#N)n1 401420355 346607459 /nfs/dbraw/zinc/60/74/59/346607459.db2.gz BAXFXAGICIHMCP-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN CN(CCCO)c1cncc(C#N)n1 401431154 346607500 /nfs/dbraw/zinc/60/75/00/346607500.db2.gz FSOBVROCMPTWIP-UHFFFAOYSA-N 0 0 192.222 0.167 20 30 ACEDRN C[C@H](O)CN(C)c1cncc(C#N)n1 401424865 346607549 /nfs/dbraw/zinc/60/75/49/346607549.db2.gz CMJBLXIAIBACLX-ZETCQYMHSA-N 0 0 192.222 0.165 20 30 ACEDRN C[C@H](CO)CNc1cncc(C#N)n1 401430482 346607575 /nfs/dbraw/zinc/60/75/75/346607575.db2.gz FKFYEDRBEXQHAW-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN N#Cc1cncc(NCCCCO)n1 401447265 346607744 /nfs/dbraw/zinc/60/77/44/346607744.db2.gz JDROXYNANSWSHA-UHFFFAOYSA-N 0 0 192.222 0.533 20 30 ACEDRN C[C@@H](CCO)Nc1cncc(C#N)n1 401448783 346607773 /nfs/dbraw/zinc/60/77/73/346607773.db2.gz JYCIOJDOUXCHGL-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](O)CCNc1cncc(C#N)n1 401445945 346607784 /nfs/dbraw/zinc/60/77/84/346607784.db2.gz ILEPLTIZXZVKFL-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@H](O)CNc1cncc(C#N)n1 401447758 346607874 /nfs/dbraw/zinc/60/78/74/346607874.db2.gz JJXDCYGDDGPLOP-QMMMGPOBSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](CCO)Nc1cncc(C#N)n1 401448780 346607897 /nfs/dbraw/zinc/60/78/97/346607897.db2.gz JYCIOJDOUXCHGL-SSDOTTSWSA-N 0 0 192.222 0.531 20 30 ACEDRN CC[C@@H](O)CNc1cncc(C#N)n1 401447757 346608057 /nfs/dbraw/zinc/60/80/57/346608057.db2.gz JJXDCYGDDGPLOP-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@H](CO)Sc1cncc(C#N)n1 401454599 346608546 /nfs/dbraw/zinc/60/85/46/346608546.db2.gz MSKOYXOFROUBGC-ZCFIWIBFSA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@@H](CO)Sc1cncc(C#N)n1 401454598 346608600 /nfs/dbraw/zinc/60/86/00/346608600.db2.gz MSKOYXOFROUBGC-LURJTMIESA-N 0 0 195.247 0.821 20 30 ACEDRN C[C@H](O)CNc1cncc(C#N)n1 401465444 346609033 /nfs/dbraw/zinc/60/90/33/346609033.db2.gz UIVVNQBCBWZMHJ-LURJTMIESA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@H](CO)Nc1cncc(C#N)n1 401464339 346609080 /nfs/dbraw/zinc/60/90/80/346609080.db2.gz SUGQAMMKOFGGQY-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN N#Cc1cncc(SCCO)n1 401464362 346609117 /nfs/dbraw/zinc/60/91/17/346609117.db2.gz SUZXNGHQPLGQHD-UHFFFAOYSA-N 0 0 181.220 0.433 20 30 ACEDRN C[C@@H](O)CNc1cncc(C#N)n1 401465445 346609187 /nfs/dbraw/zinc/60/91/87/346609187.db2.gz UIVVNQBCBWZMHJ-ZCFIWIBFSA-N 0 0 178.195 0.141 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)[C@H](C)C#N)CO1 401478134 346609668 /nfs/dbraw/zinc/60/96/68/346609668.db2.gz LKWQCTXNDFYZNM-BWZBUEFSSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)CC#N)CO1 401482670 346609680 /nfs/dbraw/zinc/60/96/80/346609680.db2.gz OCEFHPFXRYNTBW-BQBZGAKWSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)CC#N)CO1 401482673 346609702 /nfs/dbraw/zinc/60/97/02/346609702.db2.gz OCEFHPFXRYNTBW-RNFRBKRXSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)CC#N)CO1 401482674 346609710 /nfs/dbraw/zinc/60/97/10/346609710.db2.gz OCEFHPFXRYNTBW-RQJHMYQMSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1CO[C@H](C)C1 401478137 346609725 /nfs/dbraw/zinc/60/97/25/346609725.db2.gz LKWQCTXNDFYZNM-XLPZGREQSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CO[C@H](C)C1 401478136 346609740 /nfs/dbraw/zinc/60/97/40/346609740.db2.gz LKWQCTXNDFYZNM-RNJXMRFFSA-N 0 0 182.223 0.440 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)CC#N)CO1 401482671 346609786 /nfs/dbraw/zinc/60/97/86/346609786.db2.gz OCEFHPFXRYNTBW-NKWVEPMBSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)[C@H](C)C#N)CO1 401478135 346609858 /nfs/dbraw/zinc/60/98/58/346609858.db2.gz LKWQCTXNDFYZNM-PRJMDXOYSA-N 0 0 182.223 0.440 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1CO[C@H](C)C1 401492235 346610428 /nfs/dbraw/zinc/61/04/28/346610428.db2.gz SIUHOCKAQLKVKV-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1CO[C@@H](C)C1 401492232 346610340 /nfs/dbraw/zinc/61/03/40/346610340.db2.gz SIUHOCKAQLKVKV-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1CO[C@H](C)C1 401492233 346610366 /nfs/dbraw/zinc/61/03/66/346610366.db2.gz SIUHOCKAQLKVKV-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1CO[C@@H](C)C1 401492236 346610378 /nfs/dbraw/zinc/61/03/78/346610378.db2.gz SIUHOCKAQLKVKV-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN COC1(CO)CCN(CCC#N)CC1 401742310 346616520 /nfs/dbraw/zinc/61/65/20/346616520.db2.gz HRRVAMXOONRZMT-UHFFFAOYSA-N 0 0 198.266 0.373 20 30 ACEDRN C=CCn1cc(C(C)=O)nn1 401846876 346620306 /nfs/dbraw/zinc/62/03/06/346620306.db2.gz XOACFVKCVKKKMS-UHFFFAOYSA-N 0 0 151.169 0.667 20 30 ACEDRN C=C[C@H](N[C@H]1CO[C@H](C)C1)C(=O)OC 402153036 346627537 /nfs/dbraw/zinc/62/75/37/346627537.db2.gz PNIKVQYMWVMCII-HLTSFMKQSA-N 0 0 199.250 0.481 20 30 ACEDRN C=C[C@H](N[C@@H]1CO[C@H](C)C1)C(=O)OC 402153038 346627541 /nfs/dbraw/zinc/62/75/41/346627541.db2.gz PNIKVQYMWVMCII-VGMNWLOBSA-N 0 0 199.250 0.481 20 30 ACEDRN C=C[C@H](N[C@@H]1CO[C@@H](C)C1)C(=O)OC 402153034 346627778 /nfs/dbraw/zinc/62/77/78/346627778.db2.gz PNIKVQYMWVMCII-CIUDSAMLSA-N 0 0 199.250 0.481 20 30 ACEDRN C=C[C@H](N[C@H]1CO[C@@H](C)C1)C(=O)OC 402153039 346627843 /nfs/dbraw/zinc/62/78/43/346627843.db2.gz PNIKVQYMWVMCII-YIZRAAEISA-N 0 0 199.250 0.481 20 30 ACEDRN C#CCNC(=O)c1conc1C 402500596 346630359 /nfs/dbraw/zinc/63/03/59/346630359.db2.gz IZRVBNWJZLYWDG-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN Cc1cncc(CCN(C)CC#N)n1 402620084 346630884 /nfs/dbraw/zinc/63/08/84/346630884.db2.gz UMCSXKARTQMUMA-UHFFFAOYSA-N 0 0 190.250 0.783 20 30 ACEDRN CCN(CC#N)C(=O)c1conc1C 402655566 346630958 /nfs/dbraw/zinc/63/09/58/346630958.db2.gz IOJZEESHCDWLJK-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN CN(CCC#N)CCc1cnccn1 402585826 346630971 /nfs/dbraw/zinc/63/09/71/346630971.db2.gz AQLOLJOIPXMZHG-UHFFFAOYSA-N 0 0 190.250 0.865 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)[C@H](C)CO1 403865681 346639441 /nfs/dbraw/zinc/63/94/41/346639441.db2.gz JXAKYDQKMJBKBI-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)C(=O)N(CCCO)C1CC1 404232072 346640037 /nfs/dbraw/zinc/64/00/37/346640037.db2.gz VYBGIFDUUSAHGJ-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)N(CCCO)C1CC1 404256368 346640612 /nfs/dbraw/zinc/64/06/12/346640612.db2.gz RSRXJCIAJJRSLW-MRVPVSSYSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](C#N)N(CCCO)C1CC1 404256369 346640779 /nfs/dbraw/zinc/64/07/79/346640779.db2.gz RSRXJCIAJJRSLW-QMMMGPOBSA-N 0 0 168.240 0.745 20 30 ACEDRN CNC(=O)CC[N@H+](C)CC(C)(C)C#N 405082828 346656993 /nfs/dbraw/zinc/65/69/93/346656993.db2.gz MAGBMRFAPIHQBP-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CCNC(=O)CN(C)CC(C)(C)C#N 405096415 346657543 /nfs/dbraw/zinc/65/75/43/346657543.db2.gz SQTKQKBPUIDPCQ-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN Cn1ncnc1CNCC(C)(C)C#N 405187438 346659419 /nfs/dbraw/zinc/65/94/19/346659419.db2.gz JVKZFFNWYVNEEB-UHFFFAOYSA-N 0 0 193.254 0.454 20 30 ACEDRN C[C@@H](CC#N)NCCN1CCCC1=O 405464537 346666637 /nfs/dbraw/zinc/66/66/37/346666637.db2.gz ZRZIPBORONVISA-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN C[C@H](CC#N)NCCN1CCCC1=O 405464535 346666893 /nfs/dbraw/zinc/66/68/93/346666893.db2.gz ZRZIPBORONVISA-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN N#CCC(=O)N1CCC(F)CC1 409422800 346679410 /nfs/dbraw/zinc/67/94/10/346679410.db2.gz JAJHJMVJNKGISF-UHFFFAOYSA-N 0 0 170.187 0.861 20 30 ACEDRN CSC1CC(OS(C)(=O)=O)C1 584880138 346747117 /nfs/dbraw/zinc/74/71/17/346747117.db2.gz NICFXBGRTLRRFJ-UHFFFAOYSA-N 0 0 196.293 0.857 20 30 ACEDRN N#CCC(=O)N1CCC[C@H](F)C1 409423366 346680801 /nfs/dbraw/zinc/68/08/01/346680801.db2.gz NUBZTVQMUVPGQG-ZETCQYMHSA-N 0 0 170.187 0.861 20 30 ACEDRN N#CCC(=O)N1CCC[C@@H](F)C1 409423363 346680899 /nfs/dbraw/zinc/68/08/99/346680899.db2.gz NUBZTVQMUVPGQG-SSDOTTSWSA-N 0 0 170.187 0.861 20 30 ACEDRN N#CCC(=O)N1C[C@H]2COC[C@H]2C1 409428392 346686879 /nfs/dbraw/zinc/68/68/79/346686879.db2.gz MIGDGYONNVWNHE-OCAPTIKFSA-N 0 0 180.207 0.005 20 30 ACEDRN N#CCC(=O)N1CC[C@@H](F)C1 409428720 346687610 /nfs/dbraw/zinc/68/76/10/346687610.db2.gz MWUQREYMIOEPKC-ZCFIWIBFSA-N 0 0 156.160 0.470 20 30 ACEDRN N#CCC(=O)N1CC[C@H](F)C1 409428715 346688076 /nfs/dbraw/zinc/68/80/76/346688076.db2.gz MWUQREYMIOEPKC-LURJTMIESA-N 0 0 156.160 0.470 20 30 ACEDRN C[C@H](O)[C@H]1CCCN1C(=O)CC#N 409429895 346689289 /nfs/dbraw/zinc/68/92/89/346689289.db2.gz PRCMXXITVXCPTL-JGVFFNPUSA-N 0 0 182.223 0.272 20 30 ACEDRN CCOC[C@H]1CCN(C(=O)CC#N)C1 409429605 346689394 /nfs/dbraw/zinc/68/93/94/346689394.db2.gz OUPXQDKPNGERCO-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@@H](O)[C@H]1CCCN1C(=O)CC#N 409429892 346689442 /nfs/dbraw/zinc/68/94/42/346689442.db2.gz PRCMXXITVXCPTL-HTQZYQBOSA-N 0 0 182.223 0.272 20 30 ACEDRN CCOC[C@@H]1CCN(C(=O)CC#N)C1 409429604 346689517 /nfs/dbraw/zinc/68/95/17/346689517.db2.gz OUPXQDKPNGERCO-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN C#Cc1cccnc1N1CCOCC1 409431506 346692777 /nfs/dbraw/zinc/69/27/77/346692777.db2.gz KIBRVKBPKBICLR-UHFFFAOYSA-N 0 0 188.230 0.900 20 30 ACEDRN N#CCC(=O)N1CC[C@@H](CF)C1 409432432 346693919 /nfs/dbraw/zinc/69/39/19/346693919.db2.gz VIDFESSOOMFPFW-ZETCQYMHSA-N 0 0 170.187 0.718 20 30 ACEDRN N#CCC(=O)N1CC[C@H](CF)C1 409432427 346694038 /nfs/dbraw/zinc/69/40/38/346694038.db2.gz VIDFESSOOMFPFW-SSDOTTSWSA-N 0 0 170.187 0.718 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)C1CC1 584602400 346721549 /nfs/dbraw/zinc/72/15/49/346721549.db2.gz YCURQRRIYWDKLK-UHFFFAOYSA-N 0 0 176.179 0.630 20 30 ACEDRN C=CC[C@H](C)[C@@H](C)S(N)(=O)=O 584638948 346738851 /nfs/dbraw/zinc/73/88/51/346738851.db2.gz OCSITWXGPHLSLB-NKWVEPMBSA-N 0 0 177.269 0.876 20 30 ACEDRN N#CC(N)(CF)CF 584648230 346742071 /nfs/dbraw/zinc/74/20/71/346742071.db2.gz CIMRRZLYXVKLQA-UHFFFAOYSA-N 0 0 120.102 0.146 20 30 ACEDRN COC(=O)[C@@]1(C=O)C[C@H]1C 584882482 346749511 /nfs/dbraw/zinc/74/95/11/346749511.db2.gz LQWFTHBAMGPFAZ-IYSWYEEDSA-N 0 0 142.154 0.385 20 30 ACEDRN COC(=O)[C@@]1(C=O)C[C@@H]1C 584882480 346749525 /nfs/dbraw/zinc/74/95/25/346749525.db2.gz LQWFTHBAMGPFAZ-CAHLUQPWSA-N 0 0 142.154 0.385 20 30 ACEDRN COC(=O)[C@]1(C=O)C[C@H]1C 584882483 346749825 /nfs/dbraw/zinc/74/98/25/346749825.db2.gz LQWFTHBAMGPFAZ-VDTYLAMSSA-N 0 0 142.154 0.385 20 30 ACEDRN COC(=O)[C@]1(C=O)C[C@@H]1C 584882481 346749891 /nfs/dbraw/zinc/74/98/91/346749891.db2.gz LQWFTHBAMGPFAZ-FSPLSTOPSA-N 0 0 142.154 0.385 20 30 ACEDRN CS[C@H](C)C(=O)N1CC(C#N)C1 590490558 346781968 /nfs/dbraw/zinc/78/19/68/346781968.db2.gz JJULCVZZTIESMM-ZCFIWIBFSA-N 0 0 184.264 0.720 20 30 ACEDRN Cc1cc(C(N)=NO)ncc1[N+](=O)[O-] 585672515 346760583 /nfs/dbraw/zinc/76/05/83/346760583.db2.gz IUSJAIUVAARYDK-UHFFFAOYSA-N 0 0 196.166 0.393 20 30 ACEDRN COCC1(C(=O)N(C)CC#N)CCC1 585698837 346761285 /nfs/dbraw/zinc/76/12/85/346761285.db2.gz VTMUCRFQLFBFRY-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COCC1(C(=O)N[C@@H](C)C#N)CCC1 585698215 346761294 /nfs/dbraw/zinc/76/12/94/346761294.db2.gz YCLUUHVMYPSSCC-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1cc(F)cnc1C(N)=NO 585672705 346761598 /nfs/dbraw/zinc/76/15/98/346761598.db2.gz RDBKQQGVTHNYIS-UHFFFAOYSA-N 0 0 169.159 0.624 20 30 ACEDRN CC1(C#N)CN(CC(=O)N2CCC2)C1 585716573 346761612 /nfs/dbraw/zinc/76/16/12/346761612.db2.gz OORVPUKNXDKYOD-UHFFFAOYSA-N 0 0 193.250 0.064 20 30 ACEDRN C[C@H](CO)N(C)C(=O)CC(C)(C)C#N 585763728 346762287 /nfs/dbraw/zinc/76/22/87/346762287.db2.gz MDFVLSORGLHNJM-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N(C)C[C@@H](C)C#N 586752296 346762721 /nfs/dbraw/zinc/76/27/21/346762721.db2.gz BKYMVJDCFPZNPC-DTWKUNHWSA-N 0 0 198.266 0.621 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H](O)C(C)C 586763983 346762760 /nfs/dbraw/zinc/76/27/60/346762760.db2.gz WWDJEIBVIFOGCV-RKDXNWHRSA-N 0 0 198.266 0.812 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N(CC#N)C1CC1 586752857 346762771 /nfs/dbraw/zinc/76/27/71/346762771.db2.gz XGGZCXFMPPUJOC-SECBINFHSA-N 0 0 196.250 0.518 20 30 ACEDRN CCOC1(C(=O)NCC#N)CCCC1 586762950 346762856 /nfs/dbraw/zinc/76/28/56/346762856.db2.gz XXEKMRKRHMDLQO-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N(C)C[C@H](C)C#N 586752297 346762993 /nfs/dbraw/zinc/76/29/93/346762993.db2.gz BKYMVJDCFPZNPC-RKDXNWHRSA-N 0 0 198.266 0.621 20 30 ACEDRN CC1(C#N)CN(CCC#N)C1 593983673 346843981 /nfs/dbraw/zinc/84/39/81/346843981.db2.gz HGCWBTMAOQPEGL-UHFFFAOYSA-N 0 0 149.197 0.746 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@H](O)C(C)C 586762809 346763179 /nfs/dbraw/zinc/76/31/79/346763179.db2.gz UGMWFUWXKXWEQW-PSASIEDQSA-N 0 0 198.266 0.812 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H](O)C(C)C 586752064 346763185 /nfs/dbraw/zinc/76/31/85/346763185.db2.gz HQSVSOKTFLBNFV-SECBINFHSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@H](O)C(C)C 586762810 346763202 /nfs/dbraw/zinc/76/32/02/346763202.db2.gz UGMWFUWXKXWEQW-SCZZXKLOSA-N 0 0 198.266 0.812 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H](O)C(C)C 586763982 346763235 /nfs/dbraw/zinc/76/32/35/346763235.db2.gz WWDJEIBVIFOGCV-DTWKUNHWSA-N 0 0 198.266 0.812 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@H](O)C(C)C 586776898 346763615 /nfs/dbraw/zinc/76/36/15/346763615.db2.gz MNCFIVLVATUTSG-RKDXNWHRSA-N 0 0 198.266 0.668 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N(C)[C@@H](C)CC#N 586774020 346763488 /nfs/dbraw/zinc/76/34/88/346763488.db2.gz LWZMXHRLTBFLTA-DTWKUNHWSA-N 0 0 198.266 0.764 20 30 ACEDRN C[C@H](O)CN1CC(C)(C#N)C1 593980759 346843982 /nfs/dbraw/zinc/84/39/82/346843982.db2.gz SGORAUTYKCQZQG-ZETCQYMHSA-N 0 0 154.213 0.213 20 30 ACEDRN N#CCN1CCOC[C@H]1[C@H]1CCCO1 586778694 346763581 /nfs/dbraw/zinc/76/35/81/346763581.db2.gz MNXQWOSCFBARBC-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCC(C)(C)O 586790848 346763589 /nfs/dbraw/zinc/76/35/89/346763589.db2.gz PTOZPKFMDPSGTK-JTQLQIEISA-N 0 0 198.266 0.813 20 30 ACEDRN N#CCN1CCOC[C@@H]1[C@H]1CCCO1 586778692 346763644 /nfs/dbraw/zinc/76/36/44/346763644.db2.gz MNXQWOSCFBARBC-NXEZZACHSA-N 0 0 196.250 0.390 20 30 ACEDRN C[C@H](C#N)C(=O)NCCC1(O)CCC1 586840995 346763647 /nfs/dbraw/zinc/76/36/47/346763647.db2.gz IMAHAIZELUWPKI-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CCn1cnnc1NC(=O)[C@@H](C)C#N 586827584 346763659 /nfs/dbraw/zinc/76/36/59/346763659.db2.gz HBQKCZAIMQSWFL-LURJTMIESA-N 0 0 193.210 0.396 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H](O)C(C)C 586807674 346763674 /nfs/dbraw/zinc/76/36/74/346763674.db2.gz ULXQUULQNGZUQY-DTWKUNHWSA-N 0 0 198.266 0.812 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@H](O)C(C)C 586776897 346763689 /nfs/dbraw/zinc/76/36/89/346763689.db2.gz MNCFIVLVATUTSG-DTWKUNHWSA-N 0 0 198.266 0.668 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NCC(C)(C)C#N 586805981 346763693 /nfs/dbraw/zinc/76/36/93/346763693.db2.gz IGALDWRNDOUTJM-MRVPVSSYSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N(C)[C@H](C)CC#N 586774021 346763699 /nfs/dbraw/zinc/76/36/99/346763699.db2.gz LWZMXHRLTBFLTA-RKDXNWHRSA-N 0 0 198.266 0.764 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H](O)C(C)C 586807675 346763716 /nfs/dbraw/zinc/76/37/16/346763716.db2.gz ULXQUULQNGZUQY-RKDXNWHRSA-N 0 0 198.266 0.812 20 30 ACEDRN C[C@@](O)(C(=O)NCCCC#N)C1CC1 587999662 346764442 /nfs/dbraw/zinc/76/44/42/346764442.db2.gz CGWWYRAZAFSOCZ-JTQLQIEISA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCN1CCOC[C@@H]1[C@@H]1CCCO1 586778695 346763807 /nfs/dbraw/zinc/76/38/07/346763807.db2.gz MNXQWOSCFBARBC-ZJUUUORDSA-N 0 0 196.250 0.390 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NCC1(C#N)CC1 586819838 346763819 /nfs/dbraw/zinc/76/38/19/346763819.db2.gz WMZBBUDLXUTMOH-MRVPVSSYSA-N 0 0 196.250 0.423 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NCCCCC#N 586774386 346763897 /nfs/dbraw/zinc/76/38/97/346763897.db2.gz IFZDCUWQZIAFSH-SECBINFHSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCC(C)(C)O 586790849 346763912 /nfs/dbraw/zinc/76/39/12/346763912.db2.gz PTOZPKFMDPSGTK-SNVBAGLBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCC1(O)CCC1 586840996 346763959 /nfs/dbraw/zinc/76/39/59/346763959.db2.gz IMAHAIZELUWPKI-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCN1CCOC[C@H]1[C@@H]1CCCO1 586778693 346764009 /nfs/dbraw/zinc/76/40/09/346764009.db2.gz MNXQWOSCFBARBC-UWVGGRQHSA-N 0 0 196.250 0.390 20 30 ACEDRN CCn1cnnc1NC(=O)[C@H](C)C#N 586827585 346764013 /nfs/dbraw/zinc/76/40/13/346764013.db2.gz HBQKCZAIMQSWFL-ZCFIWIBFSA-N 0 0 193.210 0.396 20 30 ACEDRN C[C@@H]1COCC[C@@H]1CNC(=O)CC#N 588018917 346764636 /nfs/dbraw/zinc/76/46/36/346764636.db2.gz JWHBJYLXSDINAZ-RKDXNWHRSA-N 0 0 196.250 0.689 20 30 ACEDRN CN(CCC#N)C(=O)[C@](C)(O)C1CC1 586889497 346764380 /nfs/dbraw/zinc/76/43/80/346764380.db2.gz HIAFTRKZOLWHNO-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H]1COCC[C@H]1CNC(=O)CC#N 588018914 346764404 /nfs/dbraw/zinc/76/44/04/346764404.db2.gz JWHBJYLXSDINAZ-BDAKNGLRSA-N 0 0 196.250 0.689 20 30 ACEDRN C=CCCC(=O)NCCn1ccnc1 588018020 346764419 /nfs/dbraw/zinc/76/44/19/346764419.db2.gz IKENHTNGBZRVDI-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=CCCC(=O)NCCC(=O)N(C)C 588032228 346764430 /nfs/dbraw/zinc/76/44/30/346764430.db2.gz QLABSTFGYMLDDS-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@](C)(O)C1CC1 586976933 346764447 /nfs/dbraw/zinc/76/44/47/346764447.db2.gz ROZCCMPEYWMUIH-XVKPBYJWSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@](C)(O)C1CC1 587024590 346764458 /nfs/dbraw/zinc/76/44/58/346764458.db2.gz BRZAOSPBRBCETD-PSASIEDQSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@](C)(O)C1CC1 586976929 346764463 /nfs/dbraw/zinc/76/44/63/346764463.db2.gz ROZCCMPEYWMUIH-OIBJUYFYSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@](C)(O)C1CC1 587384061 346764466 /nfs/dbraw/zinc/76/44/66/346764466.db2.gz OBHGQWICVSSWMC-OIBJUYFYSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@](C)(O)C1CC1 587384060 346764471 /nfs/dbraw/zinc/76/44/71/346764471.db2.gz OBHGQWICVSSWMC-GMSGAONNSA-N 0 0 196.250 0.423 20 30 ACEDRN Cc1nnc(N2CC[C@](F)(C#N)C2)o1 588028512 346764482 /nfs/dbraw/zinc/76/44/82/346764482.db2.gz NXDWTQMIBQMUJP-QMMMGPOBSA-N 0 0 196.185 0.820 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@](C)(O)C1CC1 586976930 346764487 /nfs/dbraw/zinc/76/44/87/346764487.db2.gz ROZCCMPEYWMUIH-XCBNKYQSSA-N 0 0 196.250 0.566 20 30 ACEDRN C=CCCC(=O)NCC(=O)NC1CC1 588019488 346764505 /nfs/dbraw/zinc/76/45/05/346764505.db2.gz NQPGUADQWUPLDW-UHFFFAOYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCCC(=O)NCC(=O)NC(C)C 588019513 346764508 /nfs/dbraw/zinc/76/45/08/346764508.db2.gz PCYYDQNGSMYITB-UHFFFAOYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCC(=O)N[C@H](C)C(=O)NCC 588019052 346764512 /nfs/dbraw/zinc/76/45/12/346764512.db2.gz GBKFYNSWIMLCMN-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN CN(CCC#N)C(=O)[C@@](C)(O)C1CC1 586889483 346764514 /nfs/dbraw/zinc/76/45/14/346764514.db2.gz HIAFTRKZOLWHNO-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@](C)(O)C1CC1 587384063 346764518 /nfs/dbraw/zinc/76/45/18/346764518.db2.gz OBHGQWICVSSWMC-XVKPBYJWSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H]1COCC[C@@H]1CNC(=O)CC#N 588018915 346764530 /nfs/dbraw/zinc/76/45/30/346764530.db2.gz JWHBJYLXSDINAZ-DTWKUNHWSA-N 0 0 196.250 0.689 20 30 ACEDRN CCN(CC#N)C(=O)[C@](C)(O)C1CC1 586889506 346764536 /nfs/dbraw/zinc/76/45/36/346764536.db2.gz HTDUAMGJVROPCJ-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@](C)(O)C1CC1 587384062 346764543 /nfs/dbraw/zinc/76/45/43/346764543.db2.gz OBHGQWICVSSWMC-XCBNKYQSSA-N 0 0 196.250 0.423 20 30 ACEDRN Cc1nnc(N2CC[C@@](F)(C#N)C2)o1 588028511 346764555 /nfs/dbraw/zinc/76/45/55/346764555.db2.gz NXDWTQMIBQMUJP-MRVPVSSYSA-N 0 0 196.185 0.820 20 30 ACEDRN C=CCCC(=O)N[C@@H](C)C(=O)NCC 588019053 346764562 /nfs/dbraw/zinc/76/45/62/346764562.db2.gz GBKFYNSWIMLCMN-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN CCN(CC#N)C(=O)[C@@](C)(O)C1CC1 586889505 346764569 /nfs/dbraw/zinc/76/45/69/346764569.db2.gz HTDUAMGJVROPCJ-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@](C)(O)C1CC1 587024591 346764583 /nfs/dbraw/zinc/76/45/83/346764583.db2.gz BRZAOSPBRBCETD-SCZZXKLOSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@](C)(O)C1CC1 586976916 346764606 /nfs/dbraw/zinc/76/46/06/346764606.db2.gz ROZCCMPEYWMUIH-GMSGAONNSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H]1COCC[C@H]1CNC(=O)CC#N 588018916 346764667 /nfs/dbraw/zinc/76/46/67/346764667.db2.gz JWHBJYLXSDINAZ-IUCAKERBSA-N 0 0 196.250 0.689 20 30 ACEDRN C=CCCC(=O)N(C)CC(=O)N(C)C 588079782 346765199 /nfs/dbraw/zinc/76/51/99/346765199.db2.gz RDWQWMSEMUGNLR-UHFFFAOYSA-N 0 0 198.266 0.499 20 30 ACEDRN C=CCCC(=O)N1CC[C@H](C(N)=O)C1 588086322 346765203 /nfs/dbraw/zinc/76/52/03/346765203.db2.gz XYGOXYDXWZXDIQ-QMMMGPOBSA-N 0 0 196.250 0.286 20 30 ACEDRN C=CCCC(=O)NCCCNC(C)=O 588082447 346765206 /nfs/dbraw/zinc/76/52/06/346765206.db2.gz RXIFQMSTMJWMKD-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCCC(=O)NCC(=O)NCCC 588079772 346765214 /nfs/dbraw/zinc/76/52/14/346765214.db2.gz PHOVAZDOAAPWBL-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN N#Cc1ncn(CCOC2CCC2)n1 588101440 346765254 /nfs/dbraw/zinc/76/52/54/346765254.db2.gz CDIBZUOHURYZPZ-UHFFFAOYSA-N 0 0 192.222 0.719 20 30 ACEDRN C=CCCC(=O)N(C)CC(=O)NCC 588087155 346765307 /nfs/dbraw/zinc/76/53/07/346765307.db2.gz JOFKVUGNPRGXHV-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCCC(=O)N1CC[C@@H](C(N)=O)C1 588086321 346765331 /nfs/dbraw/zinc/76/53/31/346765331.db2.gz XYGOXYDXWZXDIQ-MRVPVSSYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=CCCC(=O)NCCn1cccn1 588215403 346765885 /nfs/dbraw/zinc/76/58/85/346765885.db2.gz RLHFUGLZSOPVMO-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN CCN(C)C(=O)N1CC[C@@](F)(C#N)C1 588131889 346765911 /nfs/dbraw/zinc/76/59/11/346765911.db2.gz QWLQTFOLIZUPJN-SECBINFHSA-N 0 0 199.229 0.996 20 30 ACEDRN C=CCCC(=O)N[C@H](C)C(=O)N(C)C 588214132 346765963 /nfs/dbraw/zinc/76/59/63/346765963.db2.gz FMWRKIKLAPQHGH-MRVPVSSYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCCC(=O)N[C@H]1CC(=O)N(C)C1 588109967 346766076 /nfs/dbraw/zinc/76/60/76/346766076.db2.gz LYBMNFNFYOKOFI-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN CCN(C)C(=O)N1CC[C@](F)(C#N)C1 588131890 346766142 /nfs/dbraw/zinc/76/61/42/346766142.db2.gz QWLQTFOLIZUPJN-VIFPVBQESA-N 0 0 199.229 0.996 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N(C)[C@H](C)CO 588650674 346766495 /nfs/dbraw/zinc/76/64/95/346766495.db2.gz GGVYJMUQXARAAP-JGVFFNPUSA-N 0 0 199.254 0.168 20 30 ACEDRN CN(CCO)C(=O)CCCCCC#N 588280681 346766517 /nfs/dbraw/zinc/76/65/17/346766517.db2.gz RXRJNLPGQSOGAU-UHFFFAOYSA-N 0 0 198.266 0.911 20 30 ACEDRN C[C@H](C#N)CNC(=O)N(C)[C@H](C)CO 588650673 346766531 /nfs/dbraw/zinc/76/65/31/346766531.db2.gz GGVYJMUQXARAAP-HTQZYQBOSA-N 0 0 199.254 0.168 20 30 ACEDRN CC(C)(C)[C@H]1NC(=O)N(CC#N)C1=O 588306928 346766536 /nfs/dbraw/zinc/76/65/36/346766536.db2.gz CYUHYHMQGZNQMF-LURJTMIESA-N 0 0 195.222 0.476 20 30 ACEDRN CC(C)(C)[C@@H]1NC(=O)N(CC#N)C1=O 588306929 346766544 /nfs/dbraw/zinc/76/65/44/346766544.db2.gz CYUHYHMQGZNQMF-ZCFIWIBFSA-N 0 0 195.222 0.476 20 30 ACEDRN C=CCN(CC(=O)NC1CC1)C1CC1 588671902 346766581 /nfs/dbraw/zinc/76/65/81/346766581.db2.gz GECCABSHTFWZMM-UHFFFAOYSA-N 0 0 194.278 0.915 20 30 ACEDRN N#CCCCCCC(=O)N1CC(O)C1 588654473 346766626 /nfs/dbraw/zinc/76/66/26/346766626.db2.gz SMRNRHDHBWBHFN-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN N#CCNC(=O)c1cnn(CCF)c1 588649642 346766640 /nfs/dbraw/zinc/76/66/40/346766640.db2.gz QLCWKLGIQNOBJG-UHFFFAOYSA-N 0 0 196.185 0.106 20 30 ACEDRN C[C@H](CO)NC(=O)CCCCCC#N 588280669 346766669 /nfs/dbraw/zinc/76/66/69/346766669.db2.gz OHRDYKXHGQKAPY-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)Nc1nc[nH]n1 588280695 346766677 /nfs/dbraw/zinc/76/66/77/346766677.db2.gz UNCUSWVSJVYGMY-QMMMGPOBSA-N 0 0 193.210 0.683 20 30 ACEDRN N#CCCCCCC(=O)NCCCO 588280619 346766681 /nfs/dbraw/zinc/76/66/81/346766681.db2.gz BRASBUQKZMNIDW-UHFFFAOYSA-N 0 0 198.266 0.959 20 30 ACEDRN C[C@H](CO)N(C)C(=O)NCCCC#N 588652387 346766732 /nfs/dbraw/zinc/76/67/32/346766732.db2.gz VAHZTUGBBSBAAD-MRVPVSSYSA-N 0 0 199.254 0.312 20 30 ACEDRN C[C@H](O)CNC(=O)CCCCCC#N 588280687 346766736 /nfs/dbraw/zinc/76/67/36/346766736.db2.gz SZOCKMSSOVMORZ-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CC[C@](C)(C#N)C(=O)Nc1nc[nH]n1 588280694 346766752 /nfs/dbraw/zinc/76/67/52/346766752.db2.gz UNCUSWVSJVYGMY-MRVPVSSYSA-N 0 0 193.210 0.683 20 30 ACEDRN C[C@@H](O)CNC(=O)CCCCCC#N 588280686 346766765 /nfs/dbraw/zinc/76/67/65/346766765.db2.gz SZOCKMSSOVMORZ-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@H](CF)NC(=O)NCC1(C#N)CC1 588670075 346766775 /nfs/dbraw/zinc/76/67/75/346766775.db2.gz POANWDZWNRCNGG-SSDOTTSWSA-N 0 0 199.229 0.947 20 30 ACEDRN C=CCCC(=O)NCCCC(=O)NC 588231516 346766800 /nfs/dbraw/zinc/76/68/00/346766800.db2.gz YTOARVLJZFJALB-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C[C@@H](CO)NC(=O)CCCCCC#N 588280670 346766823 /nfs/dbraw/zinc/76/68/23/346766823.db2.gz OHRDYKXHGQKAPY-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@@H](CF)NC(=O)NCC1(C#N)CC1 588670076 346766830 /nfs/dbraw/zinc/76/68/30/346766830.db2.gz POANWDZWNRCNGG-ZETCQYMHSA-N 0 0 199.229 0.947 20 30 ACEDRN N#Cc1ccncc1C(=O)N1CCC1 588748994 346767136 /nfs/dbraw/zinc/76/71/36/346767136.db2.gz LJHJKHCGACGXRE-UHFFFAOYSA-N 0 0 187.202 0.799 20 30 ACEDRN N#CC1(C(=O)N2CCCCN2)CCC1 588847695 346767199 /nfs/dbraw/zinc/76/71/99/346767199.db2.gz KSRKZMPAUFQIHU-UHFFFAOYSA-N 0 0 193.250 0.807 20 30 ACEDRN COCC[C@@](C)(C#N)NC(=O)C1CC1 589038454 346768420 /nfs/dbraw/zinc/76/84/20/346768420.db2.gz YWOQCONMYQGWOV-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CCOC1CC(C(=O)N[C@@H](C)C#N)C1 588950695 346768598 /nfs/dbraw/zinc/76/85/98/346768598.db2.gz NDGZZPMAJVMFFM-UEJVZZJDSA-N 0 0 196.250 0.830 20 30 ACEDRN COCC[C@](C)(C#N)NC(=O)C1CC1 589038503 346768620 /nfs/dbraw/zinc/76/86/20/346768620.db2.gz YWOQCONMYQGWOV-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1nnc(N(C)[C@@H](C)CC#N)n1C 589236545 346769139 /nfs/dbraw/zinc/76/91/39/346769139.db2.gz SQPYEWBXCOROEA-ZETCQYMHSA-N 0 0 193.254 0.862 20 30 ACEDRN C=CCNC(=O)C[C@@H](C)CC(=O)OC 589157652 346769237 /nfs/dbraw/zinc/76/92/37/346769237.db2.gz WAVRCIUIJIODDE-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN Cn1ncnc1CN1CC(C)(C#N)C1 589159936 346769393 /nfs/dbraw/zinc/76/93/93/346769393.db2.gz YPIMERALLWUHDC-UHFFFAOYSA-N 0 0 191.238 0.161 20 30 ACEDRN Cc1nnc(N(C)[C@H](C)CC#N)n1C 589236544 346769423 /nfs/dbraw/zinc/76/94/23/346769423.db2.gz SQPYEWBXCOROEA-SSDOTTSWSA-N 0 0 193.254 0.862 20 30 ACEDRN CC1(C#N)CN(CCn2cncn2)C1 589159741 346769533 /nfs/dbraw/zinc/76/95/33/346769533.db2.gz ONSMAUALKAOFAD-UHFFFAOYSA-N 0 0 191.238 0.124 20 30 ACEDRN COC(=O)C[C@@H](C)CC(=O)NCC#N 589189881 346769556 /nfs/dbraw/zinc/76/95/56/346769556.db2.gz XEEYDUUHXWIRRU-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN C=CCNC(=O)C[C@H](C)CC(=O)OC 589157655 346769559 /nfs/dbraw/zinc/76/95/59/346769559.db2.gz WAVRCIUIJIODDE-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN COC(=O)C[C@H](C)CC(=O)NCC#N 589189880 346769584 /nfs/dbraw/zinc/76/95/84/346769584.db2.gz XEEYDUUHXWIRRU-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN N#CCN(CCc1cn[nH]c1)C1CC1 589165867 346769591 /nfs/dbraw/zinc/76/95/91/346769591.db2.gz ODRYKVIMQYVVNF-UHFFFAOYSA-N 0 0 190.250 0.940 20 30 ACEDRN CCOCCn1cncc(C#N)c1=O 589258111 346769996 /nfs/dbraw/zinc/76/99/96/346769996.db2.gz JFEVRMXMMPNQBS-UHFFFAOYSA-N 0 0 193.206 0.151 20 30 ACEDRN N#CCNC(=O)c1cccc(C#N)n1 589451979 346770127 /nfs/dbraw/zinc/77/01/27/346770127.db2.gz YRSDAQDZKGPLTM-UHFFFAOYSA-N 0 0 186.174 0.207 20 30 ACEDRN N#Cc1cccc(C(=O)N2CCC2)n1 589261055 346770179 /nfs/dbraw/zinc/77/01/79/346770179.db2.gz MGSAHBPQWUTDRU-UHFFFAOYSA-N 0 0 187.202 0.799 20 30 ACEDRN Cc1cn(CC(=O)N(C)C)cc1C#N 589266328 346770476 /nfs/dbraw/zinc/77/04/76/346770476.db2.gz VCXLJMGPEPNHQL-UHFFFAOYSA-N 0 0 191.234 0.756 20 30 ACEDRN N#CCCCC(=O)NC[C@H]1CCCO1 589680530 346770881 /nfs/dbraw/zinc/77/08/81/346770881.db2.gz JDLADYOPNNREPY-SECBINFHSA-N 0 0 196.250 0.975 20 30 ACEDRN N#Cc1cccc(C(=O)NCCF)n1 589461915 346770916 /nfs/dbraw/zinc/77/09/16/346770916.db2.gz KPGGMKMXRJBEFC-UHFFFAOYSA-N 0 0 193.181 0.653 20 30 ACEDRN N#CCCCC(=O)NC[C@@H]1CCCO1 589680531 346770978 /nfs/dbraw/zinc/77/09/78/346770978.db2.gz JDLADYOPNNREPY-VIFPVBQESA-N 0 0 196.250 0.975 20 30 ACEDRN COC(=O)[C@H](C)NC(=O)CCCC#N 589687943 346771024 /nfs/dbraw/zinc/77/10/24/346771024.db2.gz ZPDNNMAAQANEBA-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CC#CCNC(=O)NCC(C)(C)C#N 589646708 346771083 /nfs/dbraw/zinc/77/10/83/346771083.db2.gz VCKHOVVRQWFIJX-UHFFFAOYSA-N 0 0 193.250 0.859 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCCCC#N 589487252 346771114 /nfs/dbraw/zinc/77/11/14/346771114.db2.gz WQIKKYJPPCNXAZ-SNVBAGLBSA-N 0 0 196.250 0.733 20 30 ACEDRN CCCN(CCO)C(=O)CCCC#N 589689413 346771139 /nfs/dbraw/zinc/77/11/39/346771139.db2.gz VACOOLKTHNHRJF-UHFFFAOYSA-N 0 0 198.266 0.911 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCCCC#N 589487250 346771142 /nfs/dbraw/zinc/77/11/42/346771142.db2.gz WQIKKYJPPCNXAZ-JTQLQIEISA-N 0 0 196.250 0.733 20 30 ACEDRN CCOC(=O)CNC(=O)CCCC#N 589692570 346771480 /nfs/dbraw/zinc/77/14/80/346771480.db2.gz GKXVWHYFLKLJHV-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN Cc1noc(NC(=O)CCCC#N)n1 589692824 346771520 /nfs/dbraw/zinc/77/15/20/346771520.db2.gz HMBCZPXFFYYSNA-UHFFFAOYSA-N 0 0 194.194 0.432 20 30 ACEDRN CN(CC(C)(C)O)C(=O)CCCC#N 589707317 346771524 /nfs/dbraw/zinc/77/15/24/346771524.db2.gz VGUBKQZJRQXWGS-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN CC[C@](C)(O)CNC(=O)CCCC#N 589705024 346771551 /nfs/dbraw/zinc/77/15/51/346771551.db2.gz LUHWDIPNKFNYSW-JTQLQIEISA-N 0 0 198.266 0.957 20 30 ACEDRN CC[C@H](CCO)NC(=O)CCCC#N 589707977 346771599 /nfs/dbraw/zinc/77/15/99/346771599.db2.gz JNWRPOBENALJEH-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@]1(O)CCN(C(=O)CCCC#N)C1 589707276 346771604 /nfs/dbraw/zinc/77/16/04/346771604.db2.gz PUJZBZBTTPWJDW-JTQLQIEISA-N 0 0 196.250 0.664 20 30 ACEDRN CC[C@@H](CCO)NC(=O)CCCC#N 589707979 346771664 /nfs/dbraw/zinc/77/16/64/346771664.db2.gz JNWRPOBENALJEH-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)CCCC#N 589705026 346771671 /nfs/dbraw/zinc/77/16/71/346771671.db2.gz LUHWDIPNKFNYSW-SNVBAGLBSA-N 0 0 198.266 0.957 20 30 ACEDRN N#CCCCC(=O)NCC1(O)CCC1 589705019 346771700 /nfs/dbraw/zinc/77/17/00/346771700.db2.gz KMLHNOVXKJYNEX-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN C[C@@]1(O)CCN(C(=O)CCCC#N)C1 589707297 346771704 /nfs/dbraw/zinc/77/17/04/346771704.db2.gz PUJZBZBTTPWJDW-SNVBAGLBSA-N 0 0 196.250 0.664 20 30 ACEDRN CC(C)(CO)CNC(=O)CCCC#N 589708003 346771716 /nfs/dbraw/zinc/77/17/16/346771716.db2.gz OTGUDNVXXMGBHH-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN Cc1nc(NC(=O)CCCC#N)n[nH]1 589703761 346771728 /nfs/dbraw/zinc/77/17/28/346771728.db2.gz YFVZDVACNVIHNM-UHFFFAOYSA-N 0 0 193.210 0.746 20 30 ACEDRN N#CCCCC(=O)NCc1cc[nH]n1 589691896 346771744 /nfs/dbraw/zinc/77/17/44/346771744.db2.gz JWIPNSFAEQSIOO-UHFFFAOYSA-N 0 0 192.222 0.720 20 30 ACEDRN N#CCCCC(=O)N1CCCOCC1 589696677 346771753 /nfs/dbraw/zinc/77/17/53/346771753.db2.gz RJFANEAUDJMOSW-UHFFFAOYSA-N 0 0 196.250 0.929 20 30 ACEDRN N#CCCCC(=O)NCc1ccno1 589713153 346771900 /nfs/dbraw/zinc/77/19/00/346771900.db2.gz CZNKGOKQFLVMJD-UHFFFAOYSA-N 0 0 193.206 0.985 20 30 ACEDRN C[C@H]1CN(C(=O)CCCC#N)C[C@H]1O 589709509 346771915 /nfs/dbraw/zinc/77/19/15/346771915.db2.gz CINLSPSOUFSNCM-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](O)C[C@@H](C)NC(=O)CCCC#N 589714050 346771927 /nfs/dbraw/zinc/77/19/27/346771927.db2.gz FSKXADJBIXHLMS-RKDXNWHRSA-N 0 0 198.266 0.956 20 30 ACEDRN CC(C)[C@H](O)CNC(=O)CCCC#N 589708770 346771933 /nfs/dbraw/zinc/77/19/33/346771933.db2.gz YZEKVLPUJVNGIO-SECBINFHSA-N 0 0 198.266 0.813 20 30 ACEDRN N#CCCCC(=O)NCC1(CO)CC1 589708161 346771937 /nfs/dbraw/zinc/77/19/37/346771937.db2.gz JAOPVJPUKKLNQZ-UHFFFAOYSA-N 0 0 196.250 0.569 20 30 ACEDRN C[C@@H](O)CCCNC(=O)CCCC#N 589716509 346771945 /nfs/dbraw/zinc/77/19/45/346771945.db2.gz CJJYQFDVMXMANB-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN CCC[C@H](O)CNC(=O)CCCC#N 589708722 346771949 /nfs/dbraw/zinc/77/19/49/346771949.db2.gz NKPMASVMRZXTBT-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN Cn1cnnc1NC(=O)CCCC#N 589713531 346771955 /nfs/dbraw/zinc/77/19/55/346771955.db2.gz UCNBKEBWHJIWIU-UHFFFAOYSA-N 0 0 193.210 0.447 20 30 ACEDRN C[C@H]1CN(C(=O)CCCC#N)C[C@@H]1O 589709512 346771962 /nfs/dbraw/zinc/77/19/62/346771962.db2.gz CINLSPSOUFSNCM-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H]1CN(C(=O)CCCC#N)C[C@@H]1O 589709505 346771966 /nfs/dbraw/zinc/77/19/66/346771966.db2.gz CINLSPSOUFSNCM-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](CCO)CNC(=O)CCCC#N 589708708 346771970 /nfs/dbraw/zinc/77/19/70/346771970.db2.gz IQYMXLUFXBZQKC-SECBINFHSA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@H](O)C[C@H](C)NC(=O)CCCC#N 589714049 346771978 /nfs/dbraw/zinc/77/19/78/346771978.db2.gz FSKXADJBIXHLMS-IUCAKERBSA-N 0 0 198.266 0.956 20 30 ACEDRN COC(=O)[C@@H](C)NC(=O)CCCC#N 589708229 346771980 /nfs/dbraw/zinc/77/19/80/346771980.db2.gz ZPDNNMAAQANEBA-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN CN(C(=O)CCCC#N)C1CC(O)C1 589714145 346771994 /nfs/dbraw/zinc/77/19/94/346771994.db2.gz ADTGHTGRCNCLIN-UHFFFAOYSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@@H](C[C@@H](C)O)NC(=O)CCCC#N 589714048 346772005 /nfs/dbraw/zinc/77/20/05/346772005.db2.gz FSKXADJBIXHLMS-DTWKUNHWSA-N 0 0 198.266 0.956 20 30 ACEDRN N#CCCCC(=O)NCCCCCO 589716499 346772020 /nfs/dbraw/zinc/77/20/20/346772020.db2.gz APCCTVJOLHYMFI-UHFFFAOYSA-N 0 0 198.266 0.959 20 30 ACEDRN COC1(C)CN(C(=O)CCCC#N)C1 589709091 346772024 /nfs/dbraw/zinc/77/20/24/346772024.db2.gz WZJFSWUARBXROX-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H]1C[C@H](O)CN1C(=O)CCCC#N 589715814 346772025 /nfs/dbraw/zinc/77/20/25/346772025.db2.gz HGVHULBZXHXWDA-BDAKNGLRSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@@H](CCCO)NC(=O)CCCC#N 589708255 346772029 /nfs/dbraw/zinc/77/20/29/346772029.db2.gz IJAZBRRLTPMGTR-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CC[C@H](O)CCNC(=O)CCCC#N 589708295 346772034 /nfs/dbraw/zinc/77/20/34/346772034.db2.gz VYSDNPRGHZAYEG-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@H](O)C[C@@H](C)NC(=O)CCCC#N 589714045 346772042 /nfs/dbraw/zinc/77/20/42/346772042.db2.gz FSKXADJBIXHLMS-BDAKNGLRSA-N 0 0 198.266 0.956 20 30 ACEDRN C[C@H](O)CCN(C)C(=O)CCCC#N 589708330 346772048 /nfs/dbraw/zinc/77/20/48/346772048.db2.gz GUXXMFRVEUDKOJ-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN N#CCCCC(=O)N1CCC[C@@H]1CO 589715838 346772064 /nfs/dbraw/zinc/77/20/64/346772064.db2.gz SDUSDUJAGWEZRD-SECBINFHSA-N 0 0 196.250 0.664 20 30 ACEDRN C[C@@H](O)CCN(C)C(=O)CCCC#N 589708329 346772072 /nfs/dbraw/zinc/77/20/72/346772072.db2.gz GUXXMFRVEUDKOJ-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN C[C@H]1C[C@@H](O)CN1C(=O)CCCC#N 589715816 346772075 /nfs/dbraw/zinc/77/20/75/346772075.db2.gz HGVHULBZXHXWDA-DTWKUNHWSA-N 0 0 196.250 0.662 20 30 ACEDRN CCN(CC(N)=O)C(=O)CCCC#N 589716090 346772078 /nfs/dbraw/zinc/77/20/78/346772078.db2.gz YABCNZJWOQNVHW-UHFFFAOYSA-N 0 0 197.238 0.014 20 30 ACEDRN C[C@]1(NC(=O)CCCC#N)CCOC1 589709007 346772082 /nfs/dbraw/zinc/77/20/82/346772082.db2.gz HQGXMBIHVGBQPG-JTQLQIEISA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@@]1(NC(=O)CCCC#N)CCOC1 589709008 346772089 /nfs/dbraw/zinc/77/20/89/346772089.db2.gz HQGXMBIHVGBQPG-SNVBAGLBSA-N 0 0 196.250 0.975 20 30 ACEDRN CC(C)(O)CCNC(=O)CCCC#N 589713088 346772091 /nfs/dbraw/zinc/77/20/91/346772091.db2.gz AHYRVGJJAGWVBJ-UHFFFAOYSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@H](O)CCCNC(=O)CCCC#N 589716510 346772094 /nfs/dbraw/zinc/77/20/94/346772094.db2.gz CJJYQFDVMXMANB-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CC(C)[C@@H](O)CNC(=O)CCCC#N 589708771 346772103 /nfs/dbraw/zinc/77/21/03/346772103.db2.gz YZEKVLPUJVNGIO-VIFPVBQESA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](O)CCNC(=O)CCCC#N 589708294 346772105 /nfs/dbraw/zinc/77/21/05/346772105.db2.gz VYSDNPRGHZAYEG-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN CN(CCC(N)=O)C(=O)CCCC#N 589721788 346772107 /nfs/dbraw/zinc/77/21/07/346772107.db2.gz JQUXZSVYQVCOEM-UHFFFAOYSA-N 0 0 197.238 0.014 20 30 ACEDRN N#CCCCC(=O)N(CCO)C1CC1 589709021 346772115 /nfs/dbraw/zinc/77/21/15/346772115.db2.gz LSUBJILNOSRRKA-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN N#CCCCC(=O)NC[C@@H](O)C1CC1 589708727 346772120 /nfs/dbraw/zinc/77/21/20/346772120.db2.gz SIPDGFKZKXZSSH-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN C=CCOCCNC(=O)CCCC#N 589710252 346772133 /nfs/dbraw/zinc/77/21/33/346772133.db2.gz RXQGXAHFSSFEOW-UHFFFAOYSA-N 0 0 196.250 0.999 20 30 ACEDRN CC(C)[C@@H](CO)NC(=O)CCCC#N 589713388 346772140 /nfs/dbraw/zinc/77/21/40/346772140.db2.gz UIJSIVZABCGNBI-SECBINFHSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](CCCO)NC(=O)CCCC#N 589708254 346772144 /nfs/dbraw/zinc/77/21/44/346772144.db2.gz IJAZBRRLTPMGTR-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@@H](CCO)CNC(=O)CCCC#N 589708709 346772147 /nfs/dbraw/zinc/77/21/47/346772147.db2.gz IQYMXLUFXBZQKC-VIFPVBQESA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@@H]1CN(C(=O)CCCC#N)C[C@H]1O 589709514 346772149 /nfs/dbraw/zinc/77/21/49/346772149.db2.gz CINLSPSOUFSNCM-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCCCC(=O)NC[C@H](O)C1CC1 589708728 346772154 /nfs/dbraw/zinc/77/21/54/346772154.db2.gz SIPDGFKZKXZSSH-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H]1C[C@@H](O)CN1C(=O)CCCC#N 589715818 346772190 /nfs/dbraw/zinc/77/21/90/346772190.db2.gz HGVHULBZXHXWDA-RKDXNWHRSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@H]1C[C@H](O)CN1C(=O)CCCC#N 589715817 346772192 /nfs/dbraw/zinc/77/21/92/346772192.db2.gz HGVHULBZXHXWDA-IUCAKERBSA-N 0 0 196.250 0.662 20 30 ACEDRN C[C@@H](O)CN(C)C[C@H](C#N)CCC#N 589753046 346772460 /nfs/dbraw/zinc/77/24/60/346772460.db2.gz HNQUHKYEPAOQJM-ZJUUUORDSA-N 0 0 195.266 0.743 20 30 ACEDRN CCOCC(=O)N[C@]1(C#N)CC1(C)C 589812420 346772497 /nfs/dbraw/zinc/77/24/97/346772497.db2.gz HBUMCLGGNYUPED-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@@](C)(C(=O)N[C@@H](C)C#N)C1CC1 589789013 346772538 /nfs/dbraw/zinc/77/25/38/346772538.db2.gz ZJLILURNFRPVEL-OIBJUYFYSA-N 0 0 196.250 0.830 20 30 ACEDRN COC[C@H](C)[C@H](C)C(=O)N[C@@H](C)C#N 589788982 346772544 /nfs/dbraw/zinc/77/25/44/346772544.db2.gz YZRDCSFQCBOJBT-CIUDSAMLSA-N 0 0 198.266 0.933 20 30 ACEDRN COC[C@@H](C)[C@H](C)C(=O)N[C@@H](C)C#N 589793793 346772562 /nfs/dbraw/zinc/77/25/62/346772562.db2.gz YZRDCSFQCBOJBT-VGMNWLOBSA-N 0 0 198.266 0.933 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)CC(C)(C)C#N 589734167 346772593 /nfs/dbraw/zinc/77/25/93/346772593.db2.gz KSDSLUSDYHENPY-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN COCC[C@@H]1COCCN1CCC#N 589752066 346772598 /nfs/dbraw/zinc/77/25/98/346772598.db2.gz POLNJNUQTXJFCN-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN COCCC(=O)N[C@]1(C#N)CC1(C)C 589813394 346772604 /nfs/dbraw/zinc/77/26/04/346772604.db2.gz SYXUELYXRVRPBJ-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@](C)(C(=O)N[C@@H](C)C#N)C1CC1 589789015 346772629 /nfs/dbraw/zinc/77/26/29/346772629.db2.gz ZJLILURNFRPVEL-XVKPBYJWSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CNC(=O)N(C)C[C@@H](C)O 589791119 346772668 /nfs/dbraw/zinc/77/26/68/346772668.db2.gz JQONVRSVVXRXPI-HTQZYQBOSA-N 0 0 199.254 0.168 20 30 ACEDRN COC[C@H](C)[C@@H](C)C(=O)N[C@@H](C)C#N 589788988 346772705 /nfs/dbraw/zinc/77/27/05/346772705.db2.gz YZRDCSFQCBOJBT-XHNCKOQMSA-N 0 0 198.266 0.933 20 30 ACEDRN COCC1(NC(=O)CCCC#N)CC1 589721798 346772709 /nfs/dbraw/zinc/77/27/09/346772709.db2.gz MLVRGIHJWBAUIJ-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN COCCC(=O)N[C@@]1(C#N)CC1(C)C 589813395 346772730 /nfs/dbraw/zinc/77/27/30/346772730.db2.gz SYXUELYXRVRPBJ-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)NCCCC#N 589791212 346772733 /nfs/dbraw/zinc/77/27/33/346772733.db2.gz WUPPXCWNLAEITF-MRVPVSSYSA-N 0 0 199.254 0.312 20 30 ACEDRN C[C@@H](O)CN(C)C(=O)NC[C@@H](C)C#N 589791123 346772735 /nfs/dbraw/zinc/77/27/35/346772735.db2.gz JQONVRSVVXRXPI-JGVFFNPUSA-N 0 0 199.254 0.168 20 30 ACEDRN COCC[C@H]1COCCN1CCC#N 589752064 346772746 /nfs/dbraw/zinc/77/27/46/346772746.db2.gz POLNJNUQTXJFCN-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN COC[C@@H](C)[C@@H](C)C(=O)N[C@@H](C)C#N 589793786 346772753 /nfs/dbraw/zinc/77/27/53/346772753.db2.gz YZRDCSFQCBOJBT-HRDYMLBCSA-N 0 0 198.266 0.933 20 30 ACEDRN CCOCC(=O)N[C@@]1(C#N)CC1(C)C 589812421 346772763 /nfs/dbraw/zinc/77/27/63/346772763.db2.gz HBUMCLGGNYUPED-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](O)CN(C)C[C@@H](C#N)CCC#N 589753043 346772865 /nfs/dbraw/zinc/77/28/65/346772865.db2.gz HNQUHKYEPAOQJM-NXEZZACHSA-N 0 0 195.266 0.743 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@@H](O)C(C)C 589836935 346773331 /nfs/dbraw/zinc/77/33/31/346773331.db2.gz MNCFIVLVATUTSG-BDAKNGLRSA-N 0 0 198.266 0.668 20 30 ACEDRN CC(C)[C@H](O)C(=O)N(C)C[C@@H](C)C#N 589833431 346773150 /nfs/dbraw/zinc/77/31/50/346773150.db2.gz BKYMVJDCFPZNPC-IUCAKERBSA-N 0 0 198.266 0.621 20 30 ACEDRN CC(C)[C@H](O)C(=O)N(C)[C@H](C)CC#N 589836386 346773167 /nfs/dbraw/zinc/77/31/67/346773167.db2.gz LWZMXHRLTBFLTA-BDAKNGLRSA-N 0 0 198.266 0.764 20 30 ACEDRN CC(C)[C@H](O)C(=O)NCCCCC#N 589836371 346773187 /nfs/dbraw/zinc/77/31/87/346773187.db2.gz IFZDCUWQZIAFSH-VIFPVBQESA-N 0 0 198.266 0.813 20 30 ACEDRN N#CCCCC(=O)NC1(CO)CCC1 589844134 346773190 /nfs/dbraw/zinc/77/31/90/346773190.db2.gz DJXFLRWZMDEUEZ-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN CC(C)[C@H](O)C(=O)N(CC#N)C1CC1 589833309 346773194 /nfs/dbraw/zinc/77/31/94/346773194.db2.gz XGGZCXFMPPUJOC-VIFPVBQESA-N 0 0 196.250 0.518 20 30 ACEDRN N#CCCCC(=O)N1CCC[C@H]1CO 589842829 346773198 /nfs/dbraw/zinc/77/31/98/346773198.db2.gz SDUSDUJAGWEZRD-VIFPVBQESA-N 0 0 196.250 0.664 20 30 ACEDRN CN(C)C[C@@](C)(C#N)NC(=O)C1CC1 589826941 346773209 /nfs/dbraw/zinc/77/32/09/346773209.db2.gz HXORAMVLGTZBAA-SNVBAGLBSA-N 0 0 195.266 0.356 20 30 ACEDRN CCOC1CC(N(C)C(=O)CC#N)C1 589895611 346773220 /nfs/dbraw/zinc/77/32/20/346773220.db2.gz MBUCUPLFKZLICX-UHFFFAOYSA-N 0 0 196.250 0.926 20 30 ACEDRN N#CCNC(=O)c1cnccc1C#N 589834996 346773225 /nfs/dbraw/zinc/77/32/25/346773225.db2.gz GULFJRWVRAPPSO-UHFFFAOYSA-N 0 0 186.174 0.207 20 30 ACEDRN CC(C)[C@H](O)C(=O)NCC(C)(C)C#N 589845136 346773246 /nfs/dbraw/zinc/77/32/46/346773246.db2.gz IGALDWRNDOUTJM-QMMMGPOBSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)(CCO)NC(=O)CCCC#N 589844016 346773260 /nfs/dbraw/zinc/77/32/60/346773260.db2.gz NNDRTFBYBFQLGO-UHFFFAOYSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@H](NC(=O)CCCC#N)C(C)(C)O 589839609 346773275 /nfs/dbraw/zinc/77/32/75/346773275.db2.gz VMYRRCHFRISLQX-QMMMGPOBSA-N 0 0 198.266 0.956 20 30 ACEDRN COC[C@@H](C)[C@@H](C)C(=O)N(C)CC#N 589834594 346773280 /nfs/dbraw/zinc/77/32/80/346773280.db2.gz QILBPAQORBTITF-RKDXNWHRSA-N 0 0 198.266 0.887 20 30 ACEDRN CC(C)[C@H](O)C(=O)N(C)C[C@H](C)C#N 589833430 346773285 /nfs/dbraw/zinc/77/32/85/346773285.db2.gz BKYMVJDCFPZNPC-BDAKNGLRSA-N 0 0 198.266 0.621 20 30 ACEDRN CC(C)[C@H](O)C(=O)N(C)[C@@H](C)CC#N 589836387 346773289 /nfs/dbraw/zinc/77/32/89/346773289.db2.gz LWZMXHRLTBFLTA-IUCAKERBSA-N 0 0 198.266 0.764 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H](O)C(C)C 589847056 346773302 /nfs/dbraw/zinc/77/33/02/346773302.db2.gz ULXQUULQNGZUQY-IUCAKERBSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@](C)(CO)NC(=O)CCCC#N 589842758 346773314 /nfs/dbraw/zinc/77/33/14/346773314.db2.gz DABGCDFTIXGJSB-SNVBAGLBSA-N 0 0 198.266 0.957 20 30 ACEDRN COC[C@@H](C)[C@H](C)C(=O)N(C)CC#N 589834590 346773318 /nfs/dbraw/zinc/77/33/18/346773318.db2.gz QILBPAQORBTITF-BDAKNGLRSA-N 0 0 198.266 0.887 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H](O)C(C)C 589835182 346773324 /nfs/dbraw/zinc/77/33/24/346773324.db2.gz WWDJEIBVIFOGCV-IUCAKERBSA-N 0 0 198.266 0.812 20 30 ACEDRN CC(C)C(=O)N[C@@](C)(C#N)CN(C)C 589826974 346773327 /nfs/dbraw/zinc/77/33/27/346773327.db2.gz RQVMWJGLDNOMNN-JTQLQIEISA-N 0 0 197.282 0.602 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@@H](O)C(C)C 589835139 346773337 /nfs/dbraw/zinc/77/33/37/346773337.db2.gz UGMWFUWXKXWEQW-WCBMZHEXSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@](C)(CO)NC(=O)CCCC#N 589842757 346773343 /nfs/dbraw/zinc/77/33/43/346773343.db2.gz DABGCDFTIXGJSB-JTQLQIEISA-N 0 0 198.266 0.957 20 30 ACEDRN CCCC(=O)N[C@@](C)(C#N)CN(C)C 589826978 346773345 /nfs/dbraw/zinc/77/33/45/346773345.db2.gz SJYPUCSALWTISJ-JTQLQIEISA-N 0 0 197.282 0.747 20 30 ACEDRN CC(C)[C@H](O)C(=O)NCC1(C#N)CC1 589852790 346773349 /nfs/dbraw/zinc/77/33/49/346773349.db2.gz WMZBBUDLXUTMOH-QMMMGPOBSA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@@H](O)C(C)C 589835140 346773361 /nfs/dbraw/zinc/77/33/61/346773361.db2.gz UGMWFUWXKXWEQW-WPRPVWTQSA-N 0 0 198.266 0.812 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@@H](O)C(C)C 589835181 346773377 /nfs/dbraw/zinc/77/33/77/346773377.db2.gz WWDJEIBVIFOGCV-BDAKNGLRSA-N 0 0 198.266 0.812 20 30 ACEDRN CCCC(=O)N[C@](C)(C#N)CN(C)C 589826979 346773379 /nfs/dbraw/zinc/77/33/79/346773379.db2.gz SJYPUCSALWTISJ-SNVBAGLBSA-N 0 0 197.282 0.747 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H](O)C(C)C 589833447 346773399 /nfs/dbraw/zinc/77/33/99/346773399.db2.gz HQSVSOKTFLBNFV-VIFPVBQESA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H](O)C(C)C 589847055 346773409 /nfs/dbraw/zinc/77/34/09/346773409.db2.gz ULXQUULQNGZUQY-BDAKNGLRSA-N 0 0 198.266 0.812 20 30 ACEDRN Cn1cncc1C(=O)NC1(C#N)CC1 589838897 346773417 /nfs/dbraw/zinc/77/34/17/346773417.db2.gz YSBOTMDMKSIGEG-UHFFFAOYSA-N 0 0 190.206 0.206 20 30 ACEDRN CC(C)[C@H](O)C(=O)N[C@@H](C#N)C(C)C 589836937 346773434 /nfs/dbraw/zinc/77/34/34/346773434.db2.gz MNCFIVLVATUTSG-IUCAKERBSA-N 0 0 198.266 0.668 20 30 ACEDRN CCN(CCCO)C(=O)CCCC#N 589842818 346773454 /nfs/dbraw/zinc/77/34/54/346773454.db2.gz RROYWWHLRMTWCI-UHFFFAOYSA-N 0 0 198.266 0.911 20 30 ACEDRN COC[C@H](C)[C@H](C)C(=O)N(C)CC#N 589834593 346773457 /nfs/dbraw/zinc/77/34/57/346773457.db2.gz QILBPAQORBTITF-IUCAKERBSA-N 0 0 198.266 0.887 20 30 ACEDRN COC[C@H](C)[C@@H](C)C(=O)N(C)CC#N 589834591 346773461 /nfs/dbraw/zinc/77/34/61/346773461.db2.gz QILBPAQORBTITF-DTWKUNHWSA-N 0 0 198.266 0.887 20 30 ACEDRN CN(C)C[C@](C)(C#N)NC(=O)C1CC1 589826940 346773473 /nfs/dbraw/zinc/77/34/73/346773473.db2.gz HXORAMVLGTZBAA-JTQLQIEISA-N 0 0 195.266 0.356 20 30 ACEDRN CC(C)C(=O)N[C@](C)(C#N)CN(C)C 589826975 346773478 /nfs/dbraw/zinc/77/34/78/346773478.db2.gz RQVMWJGLDNOMNN-SNVBAGLBSA-N 0 0 197.282 0.602 20 30 ACEDRN CC[C@H](O)CNC(=O)NC[C@@H](C)C#N 589916710 346773850 /nfs/dbraw/zinc/77/38/50/346773850.db2.gz LDGKGLXGRGNUPG-YUMQZZPRSA-N 0 0 199.254 0.216 20 30 ACEDRN CC[C@H](O)CNC(=O)NCCCC#N 589916526 346773958 /nfs/dbraw/zinc/77/39/58/346773958.db2.gz LXWJQTBUXLDKTM-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN C=CCNC(=O)CCN1CCCC1=O 589940934 346774020 /nfs/dbraw/zinc/77/40/20/346774020.db2.gz LMKQGIWQUYQXBY-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN CC[C@H](O)CNC(=O)NC[C@H](C)C#N 589916709 346774116 /nfs/dbraw/zinc/77/41/16/346774116.db2.gz LDGKGLXGRGNUPG-SFYZADRCSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@H](O)C(=O)NCC(C)(C)CCC#N 589914903 346774120 /nfs/dbraw/zinc/77/41/20/346774120.db2.gz YLNGTROXTQPIIJ-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](O)C(=O)NCC(C)(C)CCC#N 589914901 346774169 /nfs/dbraw/zinc/77/41/69/346774169.db2.gz YLNGTROXTQPIIJ-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CCN(CCC#N)Cc1nnc(C)[nH]1 589984916 346774542 /nfs/dbraw/zinc/77/45/42/346774542.db2.gz MKONGDBZGRIWIO-UHFFFAOYSA-N 0 0 193.254 0.849 20 30 ACEDRN Cc1nnc(CN(C)C[C@@H](C)C#N)[nH]1 589984402 346774566 /nfs/dbraw/zinc/77/45/66/346774566.db2.gz RUXZUPKMYRCPGE-ZETCQYMHSA-N 0 0 193.254 0.705 20 30 ACEDRN C=CCN(CCC#N)CCC(=O)OC 590002389 346774625 /nfs/dbraw/zinc/77/46/25/346774625.db2.gz OAXIZIZNJAXAAY-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=CCN(CCC#N)CCC(=O)NC 590001783 346774656 /nfs/dbraw/zinc/77/46/56/346774656.db2.gz RVXVJCPVLWKHFZ-UHFFFAOYSA-N 0 0 195.266 0.524 20 30 ACEDRN Cc1nnc(CN(CC#N)C2CC2)[nH]1 589984434 346774709 /nfs/dbraw/zinc/77/47/09/346774709.db2.gz WOLFUPGIDJLCIM-UHFFFAOYSA-N 0 0 191.238 0.601 20 30 ACEDRN C=CCN(CCC#N)CC(=O)N(C)C 590002381 346774715 /nfs/dbraw/zinc/77/47/15/346774715.db2.gz KXNGIYNACSOFED-UHFFFAOYSA-N 0 0 195.266 0.476 20 30 ACEDRN C=CCN(CCC#N)CCOCCO 590001764 346774777 /nfs/dbraw/zinc/77/47/77/346774777.db2.gz DFHLHOIRLBCEBQ-UHFFFAOYSA-N 0 0 198.266 0.397 20 30 ACEDRN CC(C)c1nnc(CN(C)CC#N)[nH]1 589984499 346774870 /nfs/dbraw/zinc/77/48/70/346774870.db2.gz SRYMVECGHNWOHS-UHFFFAOYSA-N 0 0 193.254 0.883 20 30 ACEDRN COCCC1(C)CN(C(=O)CC#N)C1 589953612 346774888 /nfs/dbraw/zinc/77/48/88/346774888.db2.gz WFAIOZSYZZVUMA-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN Cc1nnc(CN(C)C[C@H](C)C#N)[nH]1 589984401 346774938 /nfs/dbraw/zinc/77/49/38/346774938.db2.gz RUXZUPKMYRCPGE-SSDOTTSWSA-N 0 0 193.254 0.705 20 30 ACEDRN C=CCN(CCC#N)CC(=O)NCC 590003078 346775288 /nfs/dbraw/zinc/77/52/88/346775288.db2.gz LUQCOAWKDZDBRP-UHFFFAOYSA-N 0 0 195.266 0.524 20 30 ACEDRN C=CCN(CCC#N)C[C@H](O)COC 590002942 346775313 /nfs/dbraw/zinc/77/53/13/346775313.db2.gz NKMRCENTUGHAJO-JTQLQIEISA-N 0 0 198.266 0.395 20 30 ACEDRN CCCN(CC(N)=O)CC1(C#N)CC1 590025567 346775343 /nfs/dbraw/zinc/77/53/43/346775343.db2.gz AEPHOMZJJZAARF-UHFFFAOYSA-N 0 0 195.266 0.487 20 30 ACEDRN C=CCN(CCC#N)[C@@H](CC)C(N)=O 590003451 346775382 /nfs/dbraw/zinc/77/53/82/346775382.db2.gz JIEMXQDHPMKXME-VIFPVBQESA-N 0 0 195.266 0.652 20 30 ACEDRN C=CCN(CCC#N)[C@H](CC)C(N)=O 590003450 346775434 /nfs/dbraw/zinc/77/54/34/346775434.db2.gz JIEMXQDHPMKXME-SECBINFHSA-N 0 0 195.266 0.652 20 30 ACEDRN CC(C)n1cnnc1CN(C)CC#N 590029263 346775441 /nfs/dbraw/zinc/77/54/41/346775441.db2.gz WJKZCJJJNKTQHJ-UHFFFAOYSA-N 0 0 193.254 0.814 20 30 ACEDRN C=CCN(CCC#N)C[C@@H](O)COC 590002655 346775453 /nfs/dbraw/zinc/77/54/53/346775453.db2.gz NKMRCENTUGHAJO-SNVBAGLBSA-N 0 0 198.266 0.395 20 30 ACEDRN N#Cc1cccnc1N1CC(C#N)C1 590085116 346776042 /nfs/dbraw/zinc/77/60/42/346776042.db2.gz VDOMPWCGRFELJR-UHFFFAOYSA-N 0 0 184.202 0.913 20 30 ACEDRN C=CCN(CCC#N)C(=O)[C@@H](C)OC 590039596 346776052 /nfs/dbraw/zinc/77/60/52/346776052.db2.gz ODKYSNFXNNEDGZ-SECBINFHSA-N 0 0 196.250 0.950 20 30 ACEDRN N#CC1CN(c2ncnc3[nH]ccc23)C1 590085016 346776092 /nfs/dbraw/zinc/77/60/92/346776092.db2.gz MDOKWKXJBJQRFN-UHFFFAOYSA-N 0 0 199.217 0.918 20 30 ACEDRN Cc1nnc(N2CC(C#N)C2)nc1C 590084965 346776100 /nfs/dbraw/zinc/77/61/00/346776100.db2.gz JCEVKHMEVHVURO-UHFFFAOYSA-N 0 0 189.222 0.448 20 30 ACEDRN C=CCN(CCC#N)C(=O)CCOC 590040155 346776119 /nfs/dbraw/zinc/77/61/19/346776119.db2.gz QMXSSOBFHAUDNO-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=CCN(CCC#N)C(=O)[C@H](C)OC 590039597 346776132 /nfs/dbraw/zinc/77/61/32/346776132.db2.gz ODKYSNFXNNEDGZ-VIFPVBQESA-N 0 0 196.250 0.950 20 30 ACEDRN CC[C@H](O)CNC(=O)CC(C)(C)C#N 590047509 346776158 /nfs/dbraw/zinc/77/61/58/346776158.db2.gz MXURYICTYPOTAG-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCC(C)(C)C(=O)NCC(=O)OC 590030145 346776197 /nfs/dbraw/zinc/77/61/97/346776197.db2.gz QSHIQFBGQVOPCC-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN N#Cc1nccnc1N1CC(C#N)C1 590085159 346776204 /nfs/dbraw/zinc/77/62/04/346776204.db2.gz YWDYZVSPRBEIDM-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN COc1ccnc(N2CC(C#N)C2)n1 590085088 346776261 /nfs/dbraw/zinc/77/62/61/346776261.db2.gz SOKRZFDVLSKDGP-UHFFFAOYSA-N 0 0 190.206 0.445 20 30 ACEDRN N#Cc1ccc(N2CC(C#N)C2)nc1 590085167 346776319 /nfs/dbraw/zinc/77/63/19/346776319.db2.gz ZXEOXGRKORJROE-UHFFFAOYSA-N 0 0 184.202 0.913 20 30 ACEDRN N#Cc1cnccc1N1CC(C#N)C1 590085113 346776358 /nfs/dbraw/zinc/77/63/58/346776358.db2.gz UXXSNXPGRPLGOE-UHFFFAOYSA-N 0 0 184.202 0.913 20 30 ACEDRN N#Cc1cc(N2CC(C#N)C2)ncn1 590084969 346776371 /nfs/dbraw/zinc/77/63/71/346776371.db2.gz JQRMCKJZQLKIPD-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN N#Cc1cccc(N2CC(C#N)C2)n1 590084931 346776395 /nfs/dbraw/zinc/77/63/95/346776395.db2.gz GMQGLVMYDKWMGM-UHFFFAOYSA-N 0 0 184.202 0.913 20 30 ACEDRN N#Cc1ccc(N2CC(C#N)C2)nn1 590085133 346776462 /nfs/dbraw/zinc/77/64/62/346776462.db2.gz WDXLYUIIFQKLJH-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN Cc1cc(C#N)nc(N2CC(C#N)C2)n1 590084910 346776532 /nfs/dbraw/zinc/77/65/32/346776532.db2.gz FLEMNURDFHPYHX-UHFFFAOYSA-N 0 0 199.217 0.616 20 30 ACEDRN CC(C)[C@H](O)CN1CCOC[C@H]1C#N 590112868 346776879 /nfs/dbraw/zinc/77/68/79/346776879.db2.gz CGEIGFNLPKDZJG-NXEZZACHSA-N 0 0 198.266 0.228 20 30 ACEDRN CC(C)[C@@H](O)CN1CCOC[C@H]1C#N 590112871 346776881 /nfs/dbraw/zinc/77/68/81/346776881.db2.gz CGEIGFNLPKDZJG-ZJUUUORDSA-N 0 0 198.266 0.228 20 30 ACEDRN C=CCCC(=O)N(C)CCC(=O)NC 590122769 346776898 /nfs/dbraw/zinc/77/68/98/346776898.db2.gz BNIWLJOEUCLLIA-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN CC(C)[C@H](O)CN1CCOC[C@@H]1C#N 590112870 346776905 /nfs/dbraw/zinc/77/69/05/346776905.db2.gz CGEIGFNLPKDZJG-VHSXEESVSA-N 0 0 198.266 0.228 20 30 ACEDRN CC(C)[C@@H](O)CN1CCOC[C@@H]1C#N 590112869 346776981 /nfs/dbraw/zinc/77/69/81/346776981.db2.gz CGEIGFNLPKDZJG-UWVGGRQHSA-N 0 0 198.266 0.228 20 30 ACEDRN CC(C)[C@H](O)CN(CC#N)C1CC1 590109031 346777019 /nfs/dbraw/zinc/77/70/19/346777019.db2.gz FFGBYYWWFMQOBR-SNVBAGLBSA-N 0 0 182.267 0.991 20 30 ACEDRN CC(C)[C@@H](O)CN(CC#N)C1CC1 590109030 346777046 /nfs/dbraw/zinc/77/70/46/346777046.db2.gz FFGBYYWWFMQOBR-JTQLQIEISA-N 0 0 182.267 0.991 20 30 ACEDRN C=CCOCCn1cnc([N+](=O)[O-])n1 590126910 346777429 /nfs/dbraw/zinc/77/74/29/346777429.db2.gz UFBRSOLOVVQCDU-UHFFFAOYSA-N 0 0 198.182 0.389 20 30 ACEDRN Cc1cc(C#N)cnc1C(=O)N(C)C 590142187 346777475 /nfs/dbraw/zinc/77/74/75/346777475.db2.gz NYCCGNKCPVARAZ-UHFFFAOYSA-N 0 0 189.218 0.964 20 30 ACEDRN Cc1noc(OCCOCCC#N)n1 590128218 346777521 /nfs/dbraw/zinc/77/75/21/346777521.db2.gz HFRNQOBNOZPZOE-UHFFFAOYSA-N 0 0 197.194 0.687 20 30 ACEDRN C=CCOCCn1cc([N+](=O)[O-])cn1 590127867 346777606 /nfs/dbraw/zinc/77/76/06/346777606.db2.gz MZOBKXSEBZBIPQ-UHFFFAOYSA-N 0 0 197.194 0.994 20 30 ACEDRN C=CCOCCn1cnc([N+](=O)[O-])c1 590127872 346777611 /nfs/dbraw/zinc/77/76/11/346777611.db2.gz OYZVBSDAJGJFGS-UHFFFAOYSA-N 0 0 197.194 0.994 20 30 ACEDRN N#CCCOCCN(CC#N)C1CC1 590157675 346777894 /nfs/dbraw/zinc/77/78/94/346777894.db2.gz BIMKRMYFZSHOJW-UHFFFAOYSA-N 0 0 193.250 0.905 20 30 ACEDRN C=CCOCCN1CCOC[C@@H]1C#N 590166504 346777897 /nfs/dbraw/zinc/77/78/97/346777897.db2.gz JKLHIGSSWHMJAJ-JTQLQIEISA-N 0 0 196.250 0.413 20 30 ACEDRN C=CCOCCN1CCOC[C@H]1C#N 590166505 346778005 /nfs/dbraw/zinc/77/80/05/346778005.db2.gz JKLHIGSSWHMJAJ-SNVBAGLBSA-N 0 0 196.250 0.413 20 30 ACEDRN N#CCNC(=O)c1ncoc1C1CC1 590199645 346779300 /nfs/dbraw/zinc/77/93/00/346779300.db2.gz AASYNBOUIIWORF-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN CCc1nc(C)c(C(=O)NCC#N)o1 590199815 346779440 /nfs/dbraw/zinc/77/94/40/346779440.db2.gz LJXKFSDFPDSSGJ-UHFFFAOYSA-N 0 0 193.206 0.799 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCO[C@H]2C[C@H]21 590434094 346780365 /nfs/dbraw/zinc/78/03/65/346780365.db2.gz ZMZNRONCTMSWFG-PRJMDXOYSA-N 0 0 180.207 0.146 20 30 ACEDRN COCCCCC(=O)N1CC(C#N)C1 590483822 346780807 /nfs/dbraw/zinc/78/08/07/346780807.db2.gz VHCTUFKRVIMJSF-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CC[C@H](O)CNC(=O)CC1(C#N)CC1 590449880 346780115 /nfs/dbraw/zinc/78/01/15/346780115.db2.gz DCKROIAJOHKUIM-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@H](C)CC#N 590439979 346780132 /nfs/dbraw/zinc/78/01/32/346780132.db2.gz AFZKLOFNKBOFOD-SFYZADRCSA-N 0 0 182.223 0.294 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H](C)SC 590447714 346780143 /nfs/dbraw/zinc/78/01/43/346780143.db2.gz ZVJNOEOCBARJHO-RQJHMYQMSA-N 0 0 189.280 0.401 20 30 ACEDRN N#CCCCC(=O)N1CCO[C@@H]2C[C@@H]21 590434564 346780195 /nfs/dbraw/zinc/78/01/95/346780195.db2.gz NWYHIGCRTSSPMG-DTWKUNHWSA-N 0 0 194.234 0.680 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@@H](C)CC#N 590439980 346780200 /nfs/dbraw/zinc/78/02/00/346780200.db2.gz AFZKLOFNKBOFOD-YUMQZZPRSA-N 0 0 182.223 0.294 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H](C)SC 590447696 346780205 /nfs/dbraw/zinc/78/02/05/346780205.db2.gz ZVJNOEOCBARJHO-BQBZGAKWSA-N 0 0 189.280 0.401 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCO[C@@H]2C[C@@H]21 590434092 346780209 /nfs/dbraw/zinc/78/02/09/346780209.db2.gz ZMZNRONCTMSWFG-GJMOJQLCSA-N 0 0 180.207 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C[C@@H](C)C#N 590421765 346780221 /nfs/dbraw/zinc/78/02/21/346780221.db2.gz BITPRUDYPLRZFV-YUMQZZPRSA-N 0 0 182.223 0.151 20 30 ACEDRN C=CCN(CCC#N)C(=O)C(C)(C)O 590409128 346780225 /nfs/dbraw/zinc/78/02/25/346780225.db2.gz CIIPGZRDXLNUBA-UHFFFAOYSA-N 0 0 196.250 0.686 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C[C@H](C)C#N 590421763 346780245 /nfs/dbraw/zinc/78/02/45/346780245.db2.gz BITPRUDYPLRZFV-SFYZADRCSA-N 0 0 182.223 0.151 20 30 ACEDRN C=CCN(CCC#N)C(=O)[C@@H](C)O 590408990 346780271 /nfs/dbraw/zinc/78/02/71/346780271.db2.gz MCFDHDPBMMURJX-MRVPVSSYSA-N 0 0 182.223 0.295 20 30 ACEDRN C=CCN(CCC#N)C(=O)[C@H](C)O 590408998 346780277 /nfs/dbraw/zinc/78/02/77/346780277.db2.gz MCFDHDPBMMURJX-QMMMGPOBSA-N 0 0 182.223 0.295 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C[C@H](C)C#N 590421760 346780284 /nfs/dbraw/zinc/78/02/84/346780284.db2.gz BITPRUDYPLRZFV-HTQZYQBOSA-N 0 0 182.223 0.151 20 30 ACEDRN C=CCN(CCC#N)C(=O)CC#N 590409230 346780294 /nfs/dbraw/zinc/78/02/94/346780294.db2.gz SGIGFKZROWYXKV-UHFFFAOYSA-N 0 0 177.207 0.828 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@@H](C)CC#N 590439978 346780313 /nfs/dbraw/zinc/78/03/13/346780313.db2.gz AFZKLOFNKBOFOD-JGVFFNPUSA-N 0 0 182.223 0.294 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C[C@@H](C)C#N 590421762 346780317 /nfs/dbraw/zinc/78/03/17/346780317.db2.gz BITPRUDYPLRZFV-JGVFFNPUSA-N 0 0 182.223 0.151 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@H](C)CC#N 590439977 346780327 /nfs/dbraw/zinc/78/03/27/346780327.db2.gz AFZKLOFNKBOFOD-HTQZYQBOSA-N 0 0 182.223 0.294 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H](C)SC 590447702 346780335 /nfs/dbraw/zinc/78/03/35/346780335.db2.gz ZVJNOEOCBARJHO-NKWVEPMBSA-N 0 0 189.280 0.401 20 30 ACEDRN N#CCCCC(=O)N1CCO[C@H]2C[C@H]21 590434557 346780343 /nfs/dbraw/zinc/78/03/43/346780343.db2.gz NWYHIGCRTSSPMG-BDAKNGLRSA-N 0 0 194.234 0.680 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H](C)SC 590447713 346780355 /nfs/dbraw/zinc/78/03/55/346780355.db2.gz ZVJNOEOCBARJHO-RNFRBKRXSA-N 0 0 189.280 0.401 20 30 ACEDRN CC[C@@H](C)OCC(=O)N1CC(C#N)C1 590484631 346780821 /nfs/dbraw/zinc/78/08/21/346780821.db2.gz LTIBCMDSYVLBIE-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CCCOCC(=O)N1CC(C#N)C1 590483501 346780949 /nfs/dbraw/zinc/78/09/49/346780949.db2.gz RPWQGZDTRNMIHA-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@H](C#N)C(=O)NC1(CCO)CC1 590470180 346780854 /nfs/dbraw/zinc/78/08/54/346780854.db2.gz KVGZABVEHCNVDF-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN Cc1nc(C(=O)N2CC(C#N)C2)c[nH]1 590481455 346780871 /nfs/dbraw/zinc/78/08/71/346780871.db2.gz DLUREORYBJVAAD-UHFFFAOYSA-N 0 0 190.206 0.314 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC(C#N)C1 590480778 346780891 /nfs/dbraw/zinc/78/08/91/346780891.db2.gz AKJYLGSTJKZFLX-SNVBAGLBSA-N 0 0 194.234 0.295 20 30 ACEDRN CC1(C(=O)N2CC(C#N)C2)COC1 590483645 346780908 /nfs/dbraw/zinc/78/09/08/346780908.db2.gz SFKPDOVTSKWMQT-UHFFFAOYSA-N 0 0 180.207 0.005 20 30 ACEDRN CC[C@H](C)OCC(=O)N1CC(C#N)C1 590484637 346780915 /nfs/dbraw/zinc/78/09/15/346780915.db2.gz LTIBCMDSYVLBIE-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1CN(C(=O)c2cc(F)c[nH]2)C1 590484020 346780922 /nfs/dbraw/zinc/78/09/22/346780922.db2.gz GXJFEGBKENETNW-UHFFFAOYSA-N 0 0 193.181 0.749 20 30 ACEDRN N#CC1CN(C(=O)C[C@H]2CCCO2)C1 590481260 346780923 /nfs/dbraw/zinc/78/09/23/346780923.db2.gz KDGVPYURSSBEEQ-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@@]1(C(=O)N2CC(C#N)C2)CCOC1 590484565 346780932 /nfs/dbraw/zinc/78/09/32/346780932.db2.gz TUDKSUMMHBUHMP-SNVBAGLBSA-N 0 0 194.234 0.395 20 30 ACEDRN Cn1cnc(NC(=O)C(C)(C)C#N)n1 590470907 346780935 /nfs/dbraw/zinc/78/09/35/346780935.db2.gz QRZHJKRCAHVOQM-UHFFFAOYSA-N 0 0 193.210 0.303 20 30 ACEDRN N#CC1CN(C(=O)c2c[nH]cn2)C1 590483987 346780936 /nfs/dbraw/zinc/78/09/36/346780936.db2.gz DFQVSARACIJBHS-UHFFFAOYSA-N 0 0 176.179 0.005 20 30 ACEDRN N#CC1CN(C(=O)CC(F)(F)F)C1 590483714 346780940 /nfs/dbraw/zinc/78/09/40/346780940.db2.gz DMWFFHUEVKWRKI-UHFFFAOYSA-N 0 0 192.140 0.921 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1(CCO)CC1 590470182 346780947 /nfs/dbraw/zinc/78/09/47/346780947.db2.gz KVGZABVEHCNVDF-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN CC1(C(=O)N2CC(C#N)C2)CC1 590483986 346780987 /nfs/dbraw/zinc/78/09/87/346780987.db2.gz OOPGNXHGEWSQGC-UHFFFAOYSA-N 0 0 164.208 0.768 20 30 ACEDRN COCCC(=O)N1CC(C#N)C1 590480754 346780989 /nfs/dbraw/zinc/78/09/89/346780989.db2.gz AECMDMBDTJDXMD-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN CCO[C@H](CC)C(=O)N1CC(C#N)C1 590481935 346780999 /nfs/dbraw/zinc/78/09/99/346780999.db2.gz IURCKZOQHZENEK-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1cc(C(=O)N2CC(C#N)C2)[nH]n1 590483884 346781014 /nfs/dbraw/zinc/78/10/14/346781014.db2.gz NZAVSYHZTXGMDH-UHFFFAOYSA-N 0 0 190.206 0.314 20 30 ACEDRN N#CC1CN(C(=O)C[C@@H]2CCCO2)C1 590481261 346781028 /nfs/dbraw/zinc/78/10/28/346781028.db2.gz KDGVPYURSSBEEQ-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN Cn1nccc1C(=O)N1CC(C#N)C1 590481856 346781034 /nfs/dbraw/zinc/78/10/34/346781034.db2.gz ICOZPSKTZDBDOK-UHFFFAOYSA-N 0 0 190.206 0.016 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N1CC(C#N)C1 590483950 346781042 /nfs/dbraw/zinc/78/10/42/346781042.db2.gz FZACHMLGBFEDNM-HTRCEHHLSA-N 0 0 164.208 0.624 20 30 ACEDRN N#CC1CN(C(=O)c2ccc[nH]2)C1 590480816 346781056 /nfs/dbraw/zinc/78/10/56/346781056.db2.gz BAQAIJDGXQBCMB-UHFFFAOYSA-N 0 0 175.191 0.610 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)N1CC(C#N)C1 590487490 346781310 /nfs/dbraw/zinc/78/13/10/346781310.db2.gz LGJJIOBSFJSKCM-CBAPKCEASA-N 0 0 194.234 0.393 20 30 ACEDRN CC(C)(C)OCC(=O)N1CC(C#N)C1 590486186 346781371 /nfs/dbraw/zinc/78/13/71/346781371.db2.gz QUPIWKVCBVKBTN-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN Cn1ccc(C(=O)N2CC(C#N)C2)n1 590485757 346781377 /nfs/dbraw/zinc/78/13/77/346781377.db2.gz IEPVARSHYVTKQI-UHFFFAOYSA-N 0 0 190.206 0.016 20 30 ACEDRN CC(C)(O)CCC(=O)N1CC(C#N)C1 590487385 346781416 /nfs/dbraw/zinc/78/14/16/346781416.db2.gz KCITUHDIPKMSHL-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN CO[C@H](C)C(=O)N1CC(C#N)C1 590487092 346781423 /nfs/dbraw/zinc/78/14/23/346781423.db2.gz XJCNYCMIHKPPQL-ZCFIWIBFSA-N 0 0 168.196 0.003 20 30 ACEDRN CC[C@@](C)(OC)C(=O)N1CC(C#N)C1 590485691 346781431 /nfs/dbraw/zinc/78/14/31/346781431.db2.gz UBGIUIMTYLTHRT-SNVBAGLBSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1CN(C(=O)C[C@H]2CCOC2)C1 590485647 346781457 /nfs/dbraw/zinc/78/14/57/346781457.db2.gz RTZOVVWGVCJMBS-MRVPVSSYSA-N 0 0 194.234 0.395 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)N2CC(C#N)C2)CO1 590486038 346781461 /nfs/dbraw/zinc/78/14/61/346781461.db2.gz ATWVBOLXIJNTKG-IONNQARKSA-N 0 0 194.234 0.393 20 30 ACEDRN CC[C@](C)(OC)C(=O)N1CC(C#N)C1 590485688 346781466 /nfs/dbraw/zinc/78/14/66/346781466.db2.gz UBGIUIMTYLTHRT-JTQLQIEISA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)N1CC(C#N)C1 590487487 346781476 /nfs/dbraw/zinc/78/14/76/346781476.db2.gz LGJJIOBSFJSKCM-APPZFPTMSA-N 0 0 194.234 0.393 20 30 ACEDRN N#CC1CN(C(=O)COCC2CC2)C1 590485289 346781483 /nfs/dbraw/zinc/78/14/83/346781483.db2.gz QOKXVBZVTKKOPO-UHFFFAOYSA-N 0 0 194.234 0.395 20 30 ACEDRN CSC[C@@H](C)C(=O)N1CC(C#N)C1 590487386 346781495 /nfs/dbraw/zinc/78/14/95/346781495.db2.gz JHRMHMIJETVIHK-SSDOTTSWSA-N 0 0 198.291 0.967 20 30 ACEDRN C[C@@](O)(C(=O)N1CC(C#N)C1)C1CC1 590486643 346781504 /nfs/dbraw/zinc/78/15/04/346781504.db2.gz UEZYYXMWUZFQFB-JTQLQIEISA-N 0 0 194.234 0.129 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)N2CC(C#N)C2)CO1 590486025 346781522 /nfs/dbraw/zinc/78/15/22/346781522.db2.gz ATWVBOLXIJNTKG-APPZFPTMSA-N 0 0 194.234 0.393 20 30 ACEDRN CSC[C@H](C)C(=O)N1CC(C#N)C1 590487391 346781527 /nfs/dbraw/zinc/78/15/27/346781527.db2.gz JHRMHMIJETVIHK-ZETCQYMHSA-N 0 0 198.291 0.967 20 30 ACEDRN CCO[C@H](C)C(=O)N1CC(C#N)C1 590486669 346781534 /nfs/dbraw/zinc/78/15/34/346781534.db2.gz UHBJIXZGSLBEJF-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN N#CC1CN(C(=O)CC2CC2)C1 590485048 346781544 /nfs/dbraw/zinc/78/15/44/346781544.db2.gz NMASNPCLRNJKIF-UHFFFAOYSA-N 0 0 164.208 0.768 20 30 ACEDRN COC[C@H](C)CC(=O)N1CC(C#N)C1 590487632 346781565 /nfs/dbraw/zinc/78/15/65/346781565.db2.gz RSNNSGNVGSKJLQ-MRVPVSSYSA-N 0 0 196.250 0.641 20 30 ACEDRN CO[C@@H](C)C(=O)N1CC(C#N)C1 590487081 346781569 /nfs/dbraw/zinc/78/15/69/346781569.db2.gz XJCNYCMIHKPPQL-LURJTMIESA-N 0 0 168.196 0.003 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC(C#N)C1 590487344 346781577 /nfs/dbraw/zinc/78/15/77/346781577.db2.gz BDXCGRZRBCTFDN-UHFFFAOYSA-N 0 0 177.207 0.518 20 30 ACEDRN CC[C@H](OC)C(=O)N1CC(C#N)C1 590488557 346781585 /nfs/dbraw/zinc/78/15/85/346781585.db2.gz ZIXHQKJECMUEGT-QMMMGPOBSA-N 0 0 182.223 0.393 20 30 ACEDRN Cn1cccc1C(=O)N1CC(C#N)C1 590487702 346781604 /nfs/dbraw/zinc/78/16/04/346781604.db2.gz BXJMHXKGLRHFDM-UHFFFAOYSA-N 0 0 189.218 0.621 20 30 ACEDRN Cc1c[nH]cc1C(=O)N1CC(C#N)C1 590486555 346781613 /nfs/dbraw/zinc/78/16/13/346781613.db2.gz YFNKPRHEDZIFCH-UHFFFAOYSA-N 0 0 189.218 0.919 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)N1CC(C#N)C1 590487492 346781632 /nfs/dbraw/zinc/78/16/32/346781632.db2.gz LGJJIOBSFJSKCM-VXNVDRBHSA-N 0 0 194.234 0.393 20 30 ACEDRN CCOCC(=O)N1CC(C#N)C1 590488287 346781652 /nfs/dbraw/zinc/78/16/52/346781652.db2.gz YGBHFLQXVGFKHR-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN Cc1cc(C(=O)N2CC(C#N)C2)on1 590485731 346781654 /nfs/dbraw/zinc/78/16/54/346781654.db2.gz PECACKJONRFVLF-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN Cc1nc(C(=O)N2CC(C#N)C2)co1 590485743 346781666 /nfs/dbraw/zinc/78/16/66/346781666.db2.gz SVTXQGYGEIHXCY-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN Cc1c[nH]nc1C(=O)N1CC(C#N)C1 590487676 346781675 /nfs/dbraw/zinc/78/16/75/346781675.db2.gz DWFSBBAINBCWDJ-UHFFFAOYSA-N 0 0 190.206 0.314 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)N2CC(C#N)C2)CO1 590486039 346781683 /nfs/dbraw/zinc/78/16/83/346781683.db2.gz ATWVBOLXIJNTKG-VXNVDRBHSA-N 0 0 194.234 0.393 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)N1CC(C#N)C1 590487491 346781698 /nfs/dbraw/zinc/78/16/98/346781698.db2.gz LGJJIOBSFJSKCM-IONNQARKSA-N 0 0 194.234 0.393 20 30 ACEDRN COC(C)(C)CC(=O)N1CC(C#N)C1 590485523 346781701 /nfs/dbraw/zinc/78/17/01/346781701.db2.gz SDFXPLJNJRGRCQ-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1CN(C(=O)C2CC=CC2)C1 590488429 346781706 /nfs/dbraw/zinc/78/17/06/346781706.db2.gz YVCMGHNPDJEMIY-UHFFFAOYSA-N 0 0 176.219 0.935 20 30 ACEDRN C[C@H]1C[C@H](C(=O)N2CC(C#N)C2)CO1 590486035 346781708 /nfs/dbraw/zinc/78/17/08/346781708.db2.gz ATWVBOLXIJNTKG-CBAPKCEASA-N 0 0 194.234 0.393 20 30 ACEDRN COCC(C)(C)C(=O)N1CC(C#N)C1 590484808 346781717 /nfs/dbraw/zinc/78/17/17/346781717.db2.gz HPAYQJVQNVPIBN-UHFFFAOYSA-N 0 0 196.250 0.641 20 30 ACEDRN CC[C@@H](OC)C(=O)N1CC(C#N)C1 590488555 346781719 /nfs/dbraw/zinc/78/17/19/346781719.db2.gz ZIXHQKJECMUEGT-MRVPVSSYSA-N 0 0 182.223 0.393 20 30 ACEDRN CCO[C@@H](C)C(=O)N1CC(C#N)C1 590486671 346781725 /nfs/dbraw/zinc/78/17/25/346781725.db2.gz UHBJIXZGSLBEJF-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN Cn1cc(C(=O)N2CC(C#N)C2)cn1 590487330 346781727 /nfs/dbraw/zinc/78/17/27/346781727.db2.gz AWVSNCTXKYQNFJ-UHFFFAOYSA-N 0 0 190.206 0.016 20 30 ACEDRN N#CC1CN(C(=O)c2cc[nH]c2)C1 590487099 346781730 /nfs/dbraw/zinc/78/17/30/346781730.db2.gz XMNGTEYKMDCUFB-UHFFFAOYSA-N 0 0 175.191 0.610 20 30 ACEDRN C[C@](O)(C(=O)N1CC(C#N)C1)C1CC1 590486649 346781735 /nfs/dbraw/zinc/78/17/35/346781735.db2.gz UEZYYXMWUZFQFB-SNVBAGLBSA-N 0 0 194.234 0.129 20 30 ACEDRN N#CC1CN(C(=O)C2(C#N)CCC2)C1 590487764 346781740 /nfs/dbraw/zinc/78/17/40/346781740.db2.gz UTSUIIWLLUJJBZ-UHFFFAOYSA-N 0 0 189.218 0.662 20 30 ACEDRN COC[C@@H](C)CC(=O)N1CC(C#N)C1 590487633 346781743 /nfs/dbraw/zinc/78/17/43/346781743.db2.gz RSNNSGNVGSKJLQ-QMMMGPOBSA-N 0 0 196.250 0.641 20 30 ACEDRN N#CC1CN(C(=O)C[C@@H]2CCOC2)C1 590489711 346781901 /nfs/dbraw/zinc/78/19/01/346781901.db2.gz RTZOVVWGVCJMBS-QMMMGPOBSA-N 0 0 194.234 0.395 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N1CC(C#N)C1 590490999 346781914 /nfs/dbraw/zinc/78/19/14/346781914.db2.gz VJERTWLAAOJFJN-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CC1CN(C(=O)c2nccs2)C1 590490523 346781928 /nfs/dbraw/zinc/78/19/28/346781928.db2.gz JJKRGWKVJIKKCG-UHFFFAOYSA-N 0 0 193.231 0.739 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)N1CC(C#N)C1 590489369 346781956 /nfs/dbraw/zinc/78/19/56/346781956.db2.gz CCMNMJLUJDPSLH-SNVBAGLBSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)N1CC(C#N)C1 590491642 346781974 /nfs/dbraw/zinc/78/19/74/346781974.db2.gz FZACHMLGBFEDNM-POYBYMJQSA-N 0 0 164.208 0.624 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N1CC(C#N)C1 590491643 346781995 /nfs/dbraw/zinc/78/19/95/346781995.db2.gz FZACHMLGBFEDNM-SVRRBLITSA-N 0 0 164.208 0.624 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)N1CC(C#N)C1 590489444 346782001 /nfs/dbraw/zinc/78/20/01/346782001.db2.gz DBRGBKUIWUXRCI-IUCAKERBSA-N 0 0 194.234 0.393 20 30 ACEDRN N#CCCCC(=O)N1CC(C#N)C1 590491312 346782033 /nfs/dbraw/zinc/78/20/33/346782033.db2.gz WXMBORNWSFUCMI-UHFFFAOYSA-N 0 0 177.207 0.662 20 30 ACEDRN Cn1ccc(C(=O)N2CC(C#N)C2)c1 590491328 346782052 /nfs/dbraw/zinc/78/20/52/346782052.db2.gz XSDKIPLOBNQHHV-UHFFFAOYSA-N 0 0 189.218 0.621 20 30 ACEDRN Cc1n[nH]cc1C(=O)N1CC(C#N)C1 590489803 346782057 /nfs/dbraw/zinc/78/20/57/346782057.db2.gz WDALPHYGUATUDU-UHFFFAOYSA-N 0 0 190.206 0.314 20 30 ACEDRN Cc1ocnc1C(=O)N1CC(C#N)C1 590490153 346782108 /nfs/dbraw/zinc/78/21/08/346782108.db2.gz GVPVTMKERCVIFT-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN N#CC1CN(C(=O)c2ccon2)C1 590490261 346782064 /nfs/dbraw/zinc/78/20/64/346782064.db2.gz DOAWFXIJFDYZNK-UHFFFAOYSA-N 0 0 177.163 0.270 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N1CC(C#N)C1 590489443 346782087 /nfs/dbraw/zinc/78/20/87/346782087.db2.gz DBRGBKUIWUXRCI-DTWKUNHWSA-N 0 0 194.234 0.393 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)N1CC(C#N)C1 590489368 346782093 /nfs/dbraw/zinc/78/20/93/346782093.db2.gz CCMNMJLUJDPSLH-JTQLQIEISA-N 0 0 196.250 0.375 20 30 ACEDRN CO[C@@H](C(=O)N1CC(C#N)C1)C(C)C 590490145 346782101 /nfs/dbraw/zinc/78/21/01/346782101.db2.gz BRXBDXAQCPLROG-SECBINFHSA-N 0 0 196.250 0.639 20 30 ACEDRN CC(C)OCC(=O)N1CC(C#N)C1 590489465 346782112 /nfs/dbraw/zinc/78/21/12/346782112.db2.gz QHHBITNQGKRNPQ-UHFFFAOYSA-N 0 0 182.223 0.393 20 30 ACEDRN CCC[C@](C)(O)C(=O)N1CC(C#N)C1 590490998 346782126 /nfs/dbraw/zinc/78/21/26/346782126.db2.gz VJERTWLAAOJFJN-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN N#CC1CN(C(=O)c2ccoc2)C1 590491566 346782141 /nfs/dbraw/zinc/78/21/41/346782141.db2.gz CYHXXVVLUSOHBC-UHFFFAOYSA-N 0 0 176.175 0.875 20 30 ACEDRN CCOCCCC(=O)N1CC(C#N)C1 590490914 346782149 /nfs/dbraw/zinc/78/21/49/346782149.db2.gz SOEZVNLZWZHHCM-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CC1CN(C(=O)Cc2ccoc2)C1 590490749 346782165 /nfs/dbraw/zinc/78/21/65/346782165.db2.gz PLHFDJJGGHWFGJ-UHFFFAOYSA-N 0 0 190.202 0.804 20 30 ACEDRN N#CC1CN(C(=O)c2cc[nH]n2)C1 590490443 346782172 /nfs/dbraw/zinc/78/21/72/346782172.db2.gz HMHRVRGBICCWGA-UHFFFAOYSA-N 0 0 176.179 0.005 20 30 ACEDRN Cn1cnc(C(=O)N2CC(C#N)C2)c1 590490553 346782181 /nfs/dbraw/zinc/78/21/81/346782181.db2.gz JHTREDFYROOTGK-UHFFFAOYSA-N 0 0 190.206 0.016 20 30 ACEDRN CC(C)(O)CC(=O)N1CC(C#N)C1 590491707 346782192 /nfs/dbraw/zinc/78/21/92/346782192.db2.gz INRNEZHGNXATMR-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(C#N)C1 590490884 346782205 /nfs/dbraw/zinc/78/22/05/346782205.db2.gz RNOSUAKWTCUMDX-LURJTMIESA-N 0 0 163.180 0.128 20 30 ACEDRN N#CC1CN(C(=O)COC(F)F)C1 590490719 346782217 /nfs/dbraw/zinc/78/22/17/346782217.db2.gz NVOOFSXPYYEOOJ-UHFFFAOYSA-N 0 0 190.149 0.208 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N1CC(C#N)C1 590489445 346782254 /nfs/dbraw/zinc/78/22/54/346782254.db2.gz DBRGBKUIWUXRCI-RKDXNWHRSA-N 0 0 194.234 0.393 20 30 ACEDRN CS[C@@H](C)C(=O)N1CC(C#N)C1 590490557 346782262 /nfs/dbraw/zinc/78/22/62/346782262.db2.gz JJULCVZZTIESMM-LURJTMIESA-N 0 0 184.264 0.720 20 30 ACEDRN N#CC1CN(C(=O)c2cn[nH]c2)C1 590488836 346782267 /nfs/dbraw/zinc/78/22/67/346782267.db2.gz KWJMPDJFOMZXKC-UHFFFAOYSA-N 0 0 176.179 0.005 20 30 ACEDRN Cc1ncoc1C(=O)N1CC(C#N)C1 590490088 346782285 /nfs/dbraw/zinc/78/22/85/346782285.db2.gz FKZNEOIEACKNPS-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN CO[C@@H](C(=O)N1CC(C#N)C1)C1CC1 590489235 346782293 /nfs/dbraw/zinc/78/22/93/346782293.db2.gz WPIGQDCNOZYWHO-SECBINFHSA-N 0 0 194.234 0.393 20 30 ACEDRN N#CC1CN(C(=O)Cc2ccco2)C1 590490119 346782318 /nfs/dbraw/zinc/78/23/18/346782318.db2.gz GFBIAYWJFRNKPV-UHFFFAOYSA-N 0 0 190.202 0.804 20 30 ACEDRN C=CCCC(=O)N1CC(C#N)C1 590489052 346782336 /nfs/dbraw/zinc/78/23/36/346782336.db2.gz ZSKGUGFNWRPBIP-UHFFFAOYSA-N 0 0 164.208 0.935 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC(C#N)C1 590490702 346782343 /nfs/dbraw/zinc/78/23/43/346782343.db2.gz NCRYHCIISPINHZ-UHFFFAOYSA-N 0 0 191.234 0.908 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(C#N)C1 590490886 346782356 /nfs/dbraw/zinc/78/23/56/346782356.db2.gz RNOSUAKWTCUMDX-ZCFIWIBFSA-N 0 0 163.180 0.128 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)N1CC(C#N)C1 590489442 346782372 /nfs/dbraw/zinc/78/23/72/346782372.db2.gz DBRGBKUIWUXRCI-BDAKNGLRSA-N 0 0 194.234 0.393 20 30 ACEDRN CO[C@H](C(=O)N1CC(C#N)C1)C1CC1 590489241 346782376 /nfs/dbraw/zinc/78/23/76/346782376.db2.gz WPIGQDCNOZYWHO-VIFPVBQESA-N 0 0 194.234 0.393 20 30 ACEDRN CCC[C@@H](O)CC(=O)N1CC(C#N)C1 590490385 346782381 /nfs/dbraw/zinc/78/23/81/346782381.db2.gz GODNNWSNDFPFQD-SECBINFHSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CC1CN(C(=O)c2ccco2)C1 590490893 346782385 /nfs/dbraw/zinc/78/23/85/346782385.db2.gz OMBOVNWTCIWNKT-UHFFFAOYSA-N 0 0 176.175 0.875 20 30 ACEDRN N#CC1CN(C(=O)C2(O)CCCC2)C1 590489523 346782390 /nfs/dbraw/zinc/78/23/90/346782390.db2.gz ZQZYMQRMKJYQIN-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN CO[C@H](C)CCC(=O)N1CC(C#N)C1 590491875 346782393 /nfs/dbraw/zinc/78/23/93/346782393.db2.gz LYNMQKXXNMJPJB-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN COC1(C(=O)N2CC(C#N)C2)CCC1 590489250 346782411 /nfs/dbraw/zinc/78/24/11/346782411.db2.gz ARBKYFHDUYQFMX-UHFFFAOYSA-N 0 0 194.234 0.537 20 30 ACEDRN CCC[C@H](O)CC(=O)N1CC(C#N)C1 590490386 346782416 /nfs/dbraw/zinc/78/24/16/346782416.db2.gz GODNNWSNDFPFQD-VIFPVBQESA-N 0 0 196.250 0.519 20 30 ACEDRN CO[C@H](C(=O)N1CC(C#N)C1)C(C)C 590490148 346782424 /nfs/dbraw/zinc/78/24/24/346782424.db2.gz BRXBDXAQCPLROG-VIFPVBQESA-N 0 0 196.250 0.639 20 30 ACEDRN N#CC1CN(C(=O)c2cncs2)C1 590488821 346782439 /nfs/dbraw/zinc/78/24/39/346782439.db2.gz KSBNPSWXIUBQBR-UHFFFAOYSA-N 0 0 193.231 0.739 20 30 ACEDRN CO[C@@H](C)CCC(=O)N1CC(C#N)C1 590491876 346782650 /nfs/dbraw/zinc/78/26/50/346782650.db2.gz LYNMQKXXNMJPJB-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC(C#N)C1 590492296 346782660 /nfs/dbraw/zinc/78/26/60/346782660.db2.gz UZLZPENPZCLXNH-JTQLQIEISA-N 0 0 191.234 0.908 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC(C#N)C1 590492299 346782668 /nfs/dbraw/zinc/78/26/68/346782668.db2.gz UZLZPENPZCLXNH-SNVBAGLBSA-N 0 0 191.234 0.908 20 30 ACEDRN CCN(C(=O)C(C)(C)C#N)[C@@H](C)CO 590514071 346783070 /nfs/dbraw/zinc/78/30/70/346783070.db2.gz HEJBQPTXZIEACZ-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@H](NC(=O)[C@@H](C)C#N)C(C)(C)O 590515745 346783084 /nfs/dbraw/zinc/78/30/84/346783084.db2.gz IVAJITQZBGINFH-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN CCN(C(=O)CCCC#N)[C@@H](C)CO 590514074 346783091 /nfs/dbraw/zinc/78/30/91/346783091.db2.gz KNFQMUFKTDUCFZ-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)C(C)(C)O 590513877 346783099 /nfs/dbraw/zinc/78/30/99/346783099.db2.gz KWMNDPXLTXEZOG-SSDOTTSWSA-N 0 0 184.239 0.566 20 30 ACEDRN CC[C@H](NC(=O)[C@H](C)C#N)C(C)(C)O 590515743 346783105 /nfs/dbraw/zinc/78/31/05/346783105.db2.gz IVAJITQZBGINFH-SFYZADRCSA-N 0 0 198.266 0.812 20 30 ACEDRN CCN(C(=O)[C@H](C)C#N)[C@@H](C)CO 590514066 346783110 /nfs/dbraw/zinc/78/31/10/346783110.db2.gz DPQDCOJAFYYPGP-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@H]1CN(C)CCN1C(=O)CC#N 590522885 346783117 /nfs/dbraw/zinc/78/31/17/346783117.db2.gz DGJPTTLKKAKETI-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CCN(C(=O)[C@@H](C)C#N)[C@@H](C)CO 590514068 346783154 /nfs/dbraw/zinc/78/31/54/346783154.db2.gz DPQDCOJAFYYPGP-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](NC(=O)[C@H](C)C#N)C(C)(C)O 590515738 346783164 /nfs/dbraw/zinc/78/31/64/346783164.db2.gz IVAJITQZBGINFH-HTQZYQBOSA-N 0 0 198.266 0.812 20 30 ACEDRN CCN(C(=O)CC#N)[C@@H](C)CO 590515725 346783176 /nfs/dbraw/zinc/78/31/76/346783176.db2.gz BNLGUQZSNHYNCD-ZETCQYMHSA-N 0 0 170.212 0.129 20 30 ACEDRN CC[C@@H]1CN(C)CCN1C(=O)CC#N 590522883 346783180 /nfs/dbraw/zinc/78/31/80/346783180.db2.gz DGJPTTLKKAKETI-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CC[C@@H](NC(=O)[C@@H](C)C#N)C(C)(C)O 590515741 346783188 /nfs/dbraw/zinc/78/31/88/346783188.db2.gz IVAJITQZBGINFH-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](NC(=O)CC#N)C(C)(C)O 590513878 346783202 /nfs/dbraw/zinc/78/32/02/346783202.db2.gz KWMNDPXLTXEZOG-ZETCQYMHSA-N 0 0 184.239 0.566 20 30 ACEDRN N#CCCN1CCn2cncc2C1 590600408 346783590 /nfs/dbraw/zinc/78/35/90/346783590.db2.gz WIANAOMIQRYQCA-UHFFFAOYSA-N 0 0 176.223 0.612 20 30 ACEDRN CNC(=O)CCCN(CC#N)C1CC1 590602402 346783616 /nfs/dbraw/zinc/78/36/16/346783616.db2.gz MKSAWMRHSUHZJL-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN C[C@H](C#N)CN(C)CCc1cn[nH]n1 590600514 346783673 /nfs/dbraw/zinc/78/36/73/346783673.db2.gz CEZIUUIUSKQBRF-MRVPVSSYSA-N 0 0 193.254 0.439 20 30 ACEDRN Cc1nnsc1CN(C)CC#N 590602380 346783879 /nfs/dbraw/zinc/78/38/79/346783879.db2.gz LLTGDAOLNUHLIC-UHFFFAOYSA-N 0 0 182.252 0.802 20 30 ACEDRN CN1C[C@H](N(C)CC#N)CCC1=O 590600924 346783900 /nfs/dbraw/zinc/78/39/00/346783900.db2.gz PHDMSIGDBCNHJE-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN CN1C[C@@H](N(C)CC#N)CCC1=O 590600925 346783968 /nfs/dbraw/zinc/78/39/68/346783968.db2.gz PHDMSIGDBCNHJE-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN CCOC(=O)CCN1CC(C)(C#N)C1 590600150 346784001 /nfs/dbraw/zinc/78/40/01/346784001.db2.gz KAWCYNFFXPHTRX-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@@H](C#N)CN(C)CCc1cn[nH]n1 590600515 346784034 /nfs/dbraw/zinc/78/40/34/346784034.db2.gz CEZIUUIUSKQBRF-QMMMGPOBSA-N 0 0 193.254 0.439 20 30 ACEDRN N#CCN1CCn2cncc2C1 590600340 346784063 /nfs/dbraw/zinc/78/40/63/346784063.db2.gz UOXDPKHQOAFGKI-UHFFFAOYSA-N 0 0 162.196 0.222 20 30 ACEDRN CC[C@H](OC)C(=O)N(C)[C@@H](C)C#N 590610600 346784327 /nfs/dbraw/zinc/78/43/27/346784327.db2.gz PGYYOEAJALEUAE-YUMQZZPRSA-N 0 0 184.239 0.782 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)CSCC#N 590610606 346784344 /nfs/dbraw/zinc/78/43/44/346784344.db2.gz WWVCMKAMSFYTFW-ZETCQYMHSA-N 0 0 197.263 0.614 20 30 ACEDRN CC[C@H](OC)C(=O)N(C)[C@H](C)C#N 590610599 346784371 /nfs/dbraw/zinc/78/43/71/346784371.db2.gz PGYYOEAJALEUAE-SFYZADRCSA-N 0 0 184.239 0.782 20 30 ACEDRN CC[C@@H](OC)C(=O)N(C)[C@H](C)C#N 590610597 346784375 /nfs/dbraw/zinc/78/43/75/346784375.db2.gz PGYYOEAJALEUAE-HTQZYQBOSA-N 0 0 184.239 0.782 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)CSCC#N 590610605 346784390 /nfs/dbraw/zinc/78/43/90/346784390.db2.gz WWVCMKAMSFYTFW-SSDOTTSWSA-N 0 0 197.263 0.614 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)COCC1CC1 590610601 346784429 /nfs/dbraw/zinc/78/44/29/346784429.db2.gz QDEHCNRWEXMCPG-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@@H](C)C(=O)OC 590620150 346784464 /nfs/dbraw/zinc/78/44/64/346784464.db2.gz ITVJWHKHOCKHIK-ZETCQYMHSA-N 0 0 199.250 0.876 20 30 ACEDRN C=CC(C)(C)C(=O)N(C)CC(=O)OC 590620516 346784513 /nfs/dbraw/zinc/78/45/13/346784513.db2.gz SSXSYTKPZPODEG-UHFFFAOYSA-N 0 0 199.250 0.830 20 30 ACEDRN CCO[C@H](C)C(=O)N(C)[C@@H](C)C#N 590610594 346784528 /nfs/dbraw/zinc/78/45/28/346784528.db2.gz IPYFBMQCWWPIHO-JGVFFNPUSA-N 0 0 184.239 0.782 20 30 ACEDRN C[C@H](CC#N)N(C)CCc1cn[nH]n1 590603882 346784545 /nfs/dbraw/zinc/78/45/45/346784545.db2.gz QFHXOUDEROTHPE-MRVPVSSYSA-N 0 0 193.254 0.581 20 30 ACEDRN C=CC(C)(C)C(=O)NCC(=O)OC 590615595 346784600 /nfs/dbraw/zinc/78/46/00/346784600.db2.gz GITDJXURACMGNU-UHFFFAOYSA-N 0 0 185.223 0.488 20 30 ACEDRN CC[C@@H](OC)C(=O)N(C)[C@@H](C)C#N 590610598 346784644 /nfs/dbraw/zinc/78/46/44/346784644.db2.gz PGYYOEAJALEUAE-JGVFFNPUSA-N 0 0 184.239 0.782 20 30 ACEDRN C=CC(C)(C)C(=O)NCCC(=O)OC 590620444 346784782 /nfs/dbraw/zinc/78/47/82/346784782.db2.gz KDRZNXXTFXDGTL-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN CCO[C@@H](C)C(=O)N(C)[C@@H](C)C#N 590610596 346784738 /nfs/dbraw/zinc/78/47/38/346784738.db2.gz IPYFBMQCWWPIHO-YUMQZZPRSA-N 0 0 184.239 0.782 20 30 ACEDRN CCO[C@@H](C)C(=O)N(C)[C@H](C)C#N 590610595 346784744 /nfs/dbraw/zinc/78/47/44/346784744.db2.gz IPYFBMQCWWPIHO-SFYZADRCSA-N 0 0 184.239 0.782 20 30 ACEDRN CCN(CCC#N)CCc1cn[nH]n1 590603957 346784760 /nfs/dbraw/zinc/78/47/60/346784760.db2.gz UPBKPKCBKRXQSX-UHFFFAOYSA-N 0 0 193.254 0.583 20 30 ACEDRN CCO[C@H](C)C(=O)N(C)[C@H](C)C#N 590610593 346784812 /nfs/dbraw/zinc/78/48/12/346784812.db2.gz IPYFBMQCWWPIHO-HTQZYQBOSA-N 0 0 184.239 0.782 20 30 ACEDRN N#CCN(CCc1cn[nH]n1)C1CC1 590603202 346784815 /nfs/dbraw/zinc/78/48/15/346784815.db2.gz SWMIKXYFINXYIJ-UHFFFAOYSA-N 0 0 191.238 0.335 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)COCC1CC1 590610602 346784820 /nfs/dbraw/zinc/78/48/20/346784820.db2.gz QDEHCNRWEXMCPG-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](CC#N)N(C)CCc1cn[nH]n1 590603883 346784878 /nfs/dbraw/zinc/78/48/78/346784878.db2.gz QFHXOUDEROTHPE-QMMMGPOBSA-N 0 0 193.254 0.581 20 30 ACEDRN CCC[C@H](OC)C(=O)N(C)CC#N 590626871 346785083 /nfs/dbraw/zinc/78/50/83/346785083.db2.gz WPJZTFNYPOXUPH-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CC(C)CCN(CCC#N)C(=O)CO 590630502 346785311 /nfs/dbraw/zinc/78/53/11/346785311.db2.gz JJUOHOBAYLPWOZ-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN CCC[C@@H](OC)C(=O)N(C)CC#N 590626870 346785499 /nfs/dbraw/zinc/78/54/99/346785499.db2.gz WPJZTFNYPOXUPH-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=CC(C)(C)C(=O)NCC(=O)OCC 590622731 346785597 /nfs/dbraw/zinc/78/55/97/346785597.db2.gz MBLVMDDYUADDQA-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NCC(=O)OCC 590659549 346786936 /nfs/dbraw/zinc/78/69/36/346786936.db2.gz BFBRBAKBUFNEJR-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@H](C)C(=O)OC 590677928 346786976 /nfs/dbraw/zinc/78/69/76/346786976.db2.gz ITVJWHKHOCKHIK-SSDOTTSWSA-N 0 0 199.250 0.876 20 30 ACEDRN CCC[C@@H](O)CN(C)CC#N 590690937 346787836 /nfs/dbraw/zinc/78/78/36/346787836.db2.gz XEWKEYPSAAJRPC-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN CCC[C@H](O)CN(C)CC#N 590690938 346788155 /nfs/dbraw/zinc/78/81/55/346788155.db2.gz XEWKEYPSAAJRPC-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN C[C@H](O)CCN1CC[C@](F)(C#N)C1 590723885 346789578 /nfs/dbraw/zinc/78/95/78/346789578.db2.gz LBMWUKHDPWCEHK-IUCAKERBSA-N 0 0 186.230 0.695 20 30 ACEDRN C[C@H](O)CCN1CC[C@@](F)(C#N)C1 590723884 346789622 /nfs/dbraw/zinc/78/96/22/346789622.db2.gz LBMWUKHDPWCEHK-DTWKUNHWSA-N 0 0 186.230 0.695 20 30 ACEDRN C[C@@H](O)CCN1CC[C@@](F)(C#N)C1 590723886 346789675 /nfs/dbraw/zinc/78/96/75/346789675.db2.gz LBMWUKHDPWCEHK-RKDXNWHRSA-N 0 0 186.230 0.695 20 30 ACEDRN C[C@@H](O)CCN1CC[C@](F)(C#N)C1 590723881 346789732 /nfs/dbraw/zinc/78/97/32/346789732.db2.gz LBMWUKHDPWCEHK-BDAKNGLRSA-N 0 0 186.230 0.695 20 30 ACEDRN N#Cc1ncccc1N[C@H]1C[C@@H](O)C1 590737069 346790844 /nfs/dbraw/zinc/79/08/44/346790844.db2.gz OCNIGWJTYMZIEQ-OCAPTIKFSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1ccncc1N[C@H]1C[C@@H](O)C1 590737054 346790874 /nfs/dbraw/zinc/79/08/74/346790874.db2.gz CQLUQPAOYWEVKE-DTORHVGOSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1ccnc(N[C@H]2C[C@@H](O)C2)c1 590737055 346790908 /nfs/dbraw/zinc/79/09/08/346790908.db2.gz CXCFTKVLUMPHCN-DTORHVGOSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1cccc(N[C@H]2C[C@@H](O)C2)n1 590737051 346790942 /nfs/dbraw/zinc/79/09/42/346790942.db2.gz BGMRKBVGRRYRFW-DTORHVGOSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1cc(N[C@H]2C[C@@H](O)C2)ccn1 590737067 346790977 /nfs/dbraw/zinc/79/09/77/346790977.db2.gz KCGGCXJRSFHMHK-WAAGHKOSSA-N 0 0 189.218 0.310 20 30 ACEDRN N#Cc1cccnc1N[C@H]1C[C@@H](O)C1 590737077 346791017 /nfs/dbraw/zinc/79/10/17/346791017.db2.gz ZIMBEOIKWBJPTL-DTORHVGOSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1cnccc1N[C@H]1C[C@@H](O)C1 590737076 346791025 /nfs/dbraw/zinc/79/10/25/346791025.db2.gz YXUHALHTOVHMIT-DTORHVGOSA-N 0 0 189.218 0.310 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1N[C@H](C)C(=O)OC 590758236 346793587 /nfs/dbraw/zinc/79/35/87/346793587.db2.gz GIKQWXZOJFGZRL-HLTSFMKQSA-N 0 0 199.250 0.481 20 30 ACEDRN CCC[C@@H](OC)C(=O)N1CC(C#N)C1 590766150 346793640 /nfs/dbraw/zinc/79/36/40/346793640.db2.gz JHCWZFXYDHIKTA-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1CN(C(=O)CSC2CC2)C1 590766168 346793696 /nfs/dbraw/zinc/79/36/96/346793696.db2.gz JZZNFMDIXILPAQ-UHFFFAOYSA-N 0 0 196.275 0.864 20 30 ACEDRN CCOC(=O)[C@@H]1CCC[C@@H]1NCC#N 590761449 346793731 /nfs/dbraw/zinc/79/37/31/346793731.db2.gz YYNIGIFRXDIUOU-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1NCC(=O)OC 590759000 346794015 /nfs/dbraw/zinc/79/40/15/346794015.db2.gz ULDJTATZAZUSDS-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1N[C@@H](C)C(=O)OC 590758237 346794044 /nfs/dbraw/zinc/79/40/44/346794044.db2.gz GIKQWXZOJFGZRL-YIZRAAEISA-N 0 0 199.250 0.481 20 30 ACEDRN CCC[C@H](OC)C(=O)N1CC(C#N)C1 590766156 346794072 /nfs/dbraw/zinc/79/40/72/346794072.db2.gz JHCWZFXYDHIKTA-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1CN(CC2(O)CCCC2)C1 590776974 346794564 /nfs/dbraw/zinc/79/45/64/346794564.db2.gz NBQLTLUUMXKKCM-UHFFFAOYSA-N 0 0 180.251 0.747 20 30 ACEDRN N#CCNC(=O)COCC1CCCC1 590830005 346795890 /nfs/dbraw/zinc/79/58/90/346795890.db2.gz FAVJBCNBQYANIH-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C=CCNC(=O)NCc1nccn1C 590829373 346795903 /nfs/dbraw/zinc/79/59/03/346795903.db2.gz BERNYZTVRTZVIA-UHFFFAOYSA-N 0 0 194.238 0.405 20 30 ACEDRN C=CCCC(=O)N(CC#N)CCOC 590892220 346796450 /nfs/dbraw/zinc/79/64/50/346796450.db2.gz WUWVQVFYHGDEAY-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=CCCC(=O)N(CC(N)=O)C(C)C 590904510 346796563 /nfs/dbraw/zinc/79/65/63/346796563.db2.gz MFXAXXGWVHMXTE-UHFFFAOYSA-N 0 0 198.266 0.675 20 30 ACEDRN CCO[C@H]1C[C@@H](NC(=O)[C@@H](C)C#N)C1 590913673 346796984 /nfs/dbraw/zinc/79/69/84/346796984.db2.gz HJPPQCHWFOGCTL-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN CCO[C@H]1C[C@@H](NC(=O)[C@H](C)C#N)C1 590913672 346797121 /nfs/dbraw/zinc/79/71/21/346797121.db2.gz HJPPQCHWFOGCTL-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)O[C@H]1C[C@@H](NC(=O)CC#N)C1 590913624 346797140 /nfs/dbraw/zinc/79/71/40/346797140.db2.gz BSLJNCXIBVBRRQ-DTORHVGOSA-N 0 0 196.250 0.972 20 30 ACEDRN COC(=O)CN(C)[C@@H](C)CCC#N 591010583 346799891 /nfs/dbraw/zinc/79/98/91/346799891.db2.gz ZZOASAIYXPMVRO-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN COC(=O)CN(C)[C@H](C)CCC#N 591010582 346799954 /nfs/dbraw/zinc/79/99/54/346799954.db2.gz ZZOASAIYXPMVRO-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=CCNC(=O)[C@@H](CC)C(=O)OCC 591011333 346800000 /nfs/dbraw/zinc/80/00/00/346800000.db2.gz XHIZITPRIAWDNE-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN CC[C@@H](C(=O)OC)N(CC)CC#N 591012524 346800003 /nfs/dbraw/zinc/80/00/03/346800003.db2.gz XNQPMGZHDBBYEB-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN C=C(C)[C@@H](CO)N(CC)CC#N 591012795 346800023 /nfs/dbraw/zinc/80/00/23/346800023.db2.gz AVLSNWNFVNRDHS-SECBINFHSA-N 0 0 168.240 0.769 20 30 ACEDRN CC[C@H](C(=O)OC)N(CC)CC#N 591012523 346800085 /nfs/dbraw/zinc/80/00/85/346800085.db2.gz XNQPMGZHDBBYEB-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN C=C(C)[C@H](CO)N(CC)CC#N 591012796 346800129 /nfs/dbraw/zinc/80/01/29/346800129.db2.gz AVLSNWNFVNRDHS-VIFPVBQESA-N 0 0 168.240 0.769 20 30 ACEDRN C=CCNC(=O)[C@H](CC)C(=O)OCC 591011334 346800155 /nfs/dbraw/zinc/80/01/55/346800155.db2.gz XHIZITPRIAWDNE-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C[C@@H](CCC#N)N1CCN(C)C(=O)C1 591014930 346800763 /nfs/dbraw/zinc/80/07/63/346800763.db2.gz OWAVDEQBELPVSW-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN COC(=O)C1(NCCC#N)CCCC1 591021778 346800835 /nfs/dbraw/zinc/80/08/35/346800835.db2.gz FISIZWCWGUDECU-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@H](CCC#N)N1CCN(C)C(=O)C1 591014929 346800890 /nfs/dbraw/zinc/80/08/90/346800890.db2.gz OWAVDEQBELPVSW-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CC[C@@](C)(NCCC#N)C(=O)OC 591022523 346801327 /nfs/dbraw/zinc/80/13/27/346801327.db2.gz LWWXDLBSPGQWMR-SECBINFHSA-N 0 0 184.239 0.831 20 30 ACEDRN COC(=O)CC1(NCCC#N)CCC1 591025233 346801687 /nfs/dbraw/zinc/80/16/87/346801687.db2.gz BWSAEGZNQQHEEH-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCN1CC(=O)N(CC2CC2)C1 591033819 346802242 /nfs/dbraw/zinc/80/22/42/346802242.db2.gz QAEHZPFGURTIRL-UHFFFAOYSA-N 0 0 193.250 0.412 20 30 ACEDRN CCC1(O)CN(C(=O)CCCC#N)C1 591080106 346803050 /nfs/dbraw/zinc/80/30/50/346803050.db2.gz BLSHSAFZYDHKPH-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C=CCOCC(=O)NC[C@@H]1CCCO1 591103028 346803690 /nfs/dbraw/zinc/80/36/90/346803690.db2.gz SNYFLHWAHSIESG-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCOCC(=O)NC[C@H]1CCCO1 591103027 346803856 /nfs/dbraw/zinc/80/38/56/346803856.db2.gz SNYFLHWAHSIESG-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCOCC(=O)Nc1ccncc1 591109125 346803898 /nfs/dbraw/zinc/80/38/98/346803898.db2.gz IQGLXWBDAZZNQK-UHFFFAOYSA-N 0 0 192.218 0.645 20 30 ACEDRN C=CCOCC(=O)N1CCO[C@@H](C)C1 591114817 346803917 /nfs/dbraw/zinc/80/39/17/346803917.db2.gz RNJSFIIXTDXNPF-VIFPVBQESA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCNC(=O)CCCC(=O)NCC 591093841 346803930 /nfs/dbraw/zinc/80/39/30/346803930.db2.gz UGGDPXTWJIGLAP-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCOCC(=O)N1CCO[C@H](C)C1 591114816 346803938 /nfs/dbraw/zinc/80/39/38/346803938.db2.gz RNJSFIIXTDXNPF-SECBINFHSA-N 0 0 199.250 0.436 20 30 ACEDRN C=CCOCC(=O)N1CCC[C@@H](O)C1 591126885 346804292 /nfs/dbraw/zinc/80/42/92/346804292.db2.gz RUUXPHBFJZAWME-SECBINFHSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCOCC(=O)N1CCC[C@H](O)C1 591126886 346804681 /nfs/dbraw/zinc/80/46/81/346804681.db2.gz RUUXPHBFJZAWME-VIFPVBQESA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCOCC(=O)Nc1cnn(C)c1 591129966 346805961 /nfs/dbraw/zinc/80/59/61/346805961.db2.gz RUFOVMZXXUJQCR-UHFFFAOYSA-N 0 0 195.222 0.561 20 30 ACEDRN COCC#CCSC[C@@H](C)O 591132638 346807096 /nfs/dbraw/zinc/80/70/96/346807096.db2.gz ZQACYWRGJLRZAZ-MRVPVSSYSA-N 0 0 174.265 0.750 20 30 ACEDRN C=C[C@H](SC[C@H](C)O)C(=O)OC 591132568 346807101 /nfs/dbraw/zinc/80/71/01/346807101.db2.gz SGLUOILARWYIFT-BQBZGAKWSA-N 0 0 190.264 0.828 20 30 ACEDRN C=C[C@@H](SC[C@H](C)O)C(=O)OC 591132569 346807218 /nfs/dbraw/zinc/80/72/18/346807218.db2.gz SGLUOILARWYIFT-NKWVEPMBSA-N 0 0 190.264 0.828 20 30 ACEDRN C=C[C@H](SC[C@@H](C)O)C(=O)OC 591132571 346807221 /nfs/dbraw/zinc/80/72/21/346807221.db2.gz SGLUOILARWYIFT-RQJHMYQMSA-N 0 0 190.264 0.828 20 30 ACEDRN COCC#CCSC[C@H](C)O 591132641 346807297 /nfs/dbraw/zinc/80/72/97/346807297.db2.gz ZQACYWRGJLRZAZ-QMMMGPOBSA-N 0 0 174.265 0.750 20 30 ACEDRN C=C[C@@H](SC[C@@H](C)O)C(=O)OC 591132570 346807375 /nfs/dbraw/zinc/80/73/75/346807375.db2.gz SGLUOILARWYIFT-RNFRBKRXSA-N 0 0 190.264 0.828 20 30 ACEDRN C[C@H](O)CNc1ncc(C#N)cc1F 591136618 346808203 /nfs/dbraw/zinc/80/82/03/346808203.db2.gz RUKYQVKFSNREIG-LURJTMIESA-N 0 0 195.197 0.885 20 30 ACEDRN C[C@@H](O)CNc1ncc(C#N)cc1F 591136619 346808234 /nfs/dbraw/zinc/80/82/34/346808234.db2.gz RUKYQVKFSNREIG-ZCFIWIBFSA-N 0 0 195.197 0.885 20 30 ACEDRN N#Cc1cnc(NCCCO)c(F)c1 591136784 346808322 /nfs/dbraw/zinc/80/83/22/346808322.db2.gz CTDBKPMDRJUOGX-UHFFFAOYSA-N 0 0 195.197 0.887 20 30 ACEDRN C=CCCC(=O)NCc1nc(C)no1 591149913 346808824 /nfs/dbraw/zinc/80/88/24/346808824.db2.gz BZZDWSFIMWRSPD-UHFFFAOYSA-N 0 0 195.222 0.960 20 30 ACEDRN C=CCOCC(=O)N1CCCOCC1 591163829 346808854 /nfs/dbraw/zinc/80/88/54/346808854.db2.gz SEZBCMCUYVEGNL-UHFFFAOYSA-N 0 0 199.250 0.438 20 30 ACEDRN C=CCOCC(=O)NC1CCOCC1 591145814 346808926 /nfs/dbraw/zinc/80/89/26/346808926.db2.gz GWGHEBHJVGWCJY-UHFFFAOYSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCOCC(=O)Nc1ccnn1C 591172182 346808995 /nfs/dbraw/zinc/80/89/95/346808995.db2.gz ZPCBRCKACBHXMM-UHFFFAOYSA-N 0 0 195.222 0.561 20 30 ACEDRN C[C@@H](CO)Nc1ncc(C#N)cc1F 591138700 346809036 /nfs/dbraw/zinc/80/90/36/346809036.db2.gz JEISSTNFXVJZIZ-LURJTMIESA-N 0 0 195.197 0.885 20 30 ACEDRN C[C@H](CO)Nc1ncc(C#N)cc1F 591138701 346809068 /nfs/dbraw/zinc/80/90/68/346809068.db2.gz JEISSTNFXVJZIZ-ZCFIWIBFSA-N 0 0 195.197 0.885 20 30 ACEDRN CC#CCCSCC(N)=O 591136950 346809100 /nfs/dbraw/zinc/80/91/00/346809100.db2.gz OGLDKBCURPJYMB-UHFFFAOYSA-N 0 0 157.238 0.618 20 30 ACEDRN C=CCOCC(=O)Nc1n[nH]c(C)n1 591203176 346809581 /nfs/dbraw/zinc/80/95/81/346809581.db2.gz HLDOQKRRNTZHRT-UHFFFAOYSA-N 0 0 196.210 0.254 20 30 ACEDRN CO[C@@H](CC(C)C)C(=O)NCC#N 591317476 346810883 /nfs/dbraw/zinc/81/08/83/346810883.db2.gz GXHJDZDBHDFZPO-QMMMGPOBSA-N 0 0 184.239 0.687 20 30 ACEDRN C=C[C@@H](NCC(C)(F)F)C(=O)OC 591374414 346812376 /nfs/dbraw/zinc/81/23/76/346812376.db2.gz DFDQWHKVYAQVCS-ZCFIWIBFSA-N 0 0 193.193 0.959 20 30 ACEDRN C=C[C@H](NCC(C)(F)F)C(=O)OC 591374413 346812768 /nfs/dbraw/zinc/81/27/68/346812768.db2.gz DFDQWHKVYAQVCS-LURJTMIESA-N 0 0 193.193 0.959 20 30 ACEDRN COC(=O)C1(C)CN(CCC#N)C1 591631294 346818191 /nfs/dbraw/zinc/81/81/91/346818191.db2.gz ISQAUPOHKVFYIR-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CC(C)N1CC[C@@H](NCCC#N)C1=O 591742551 346819467 /nfs/dbraw/zinc/81/94/67/346819467.db2.gz ZHPWKPNIFAYMCP-SECBINFHSA-N 0 0 195.266 0.499 20 30 ACEDRN Cc1noc([C@H](C)NCCC#N)n1 591728773 346819539 /nfs/dbraw/zinc/81/95/39/346819539.db2.gz ICAZRYNIVSWHTI-LURJTMIESA-N 0 0 180.211 0.942 20 30 ACEDRN C=C(C)C(C)(C)C(=O)NCC(=O)OC 591734418 346819561 /nfs/dbraw/zinc/81/95/61/346819561.db2.gz WCHPEVLPBPLLQP-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN N#CCCNCCOC[C@H]1CCCO1 591740090 346819599 /nfs/dbraw/zinc/81/95/99/346819599.db2.gz TVXLDPRUIZSWHV-SNVBAGLBSA-N 0 0 198.266 0.685 20 30 ACEDRN N#CCCN[C@H]1CC(=O)N(C2CC2)C1 591747708 346819975 /nfs/dbraw/zinc/81/99/75/346819975.db2.gz COJJOWMHHBBHGU-QMMMGPOBSA-N 0 0 193.250 0.253 20 30 ACEDRN N#CCCNCc1nnnn1C1CC1 591746345 346819981 /nfs/dbraw/zinc/81/99/81/346819981.db2.gz COGYNBFUYBOXOF-UHFFFAOYSA-N 0 0 192.226 0.011 20 30 ACEDRN N#CCCN[C@@H]1CC(=O)N(C2CC2)C1 591747707 346819986 /nfs/dbraw/zinc/81/99/86/346819986.db2.gz COJJOWMHHBBHGU-MRVPVSSYSA-N 0 0 193.250 0.253 20 30 ACEDRN CN1CCC[C@@H](NCCC#N)C1=O 591747787 346820020 /nfs/dbraw/zinc/82/00/20/346820020.db2.gz HZKGRQJSDXHLQE-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN Cc1cc(CNCCC#N)ncn1 591757311 346820379 /nfs/dbraw/zinc/82/03/79/346820379.db2.gz MLTKWUVHGLIZBW-UHFFFAOYSA-N 0 0 176.223 0.788 20 30 ACEDRN C[C@H](CC(=O)NCC#N)n1cccn1 591757646 346820569 /nfs/dbraw/zinc/82/05/69/346820569.db2.gz UFMYNGWKALKRPG-MRVPVSSYSA-N 0 0 192.222 0.474 20 30 ACEDRN C[C@@H](CC(=O)NCC#N)n1cccn1 591757647 346820613 /nfs/dbraw/zinc/82/06/13/346820613.db2.gz UFMYNGWKALKRPG-QMMMGPOBSA-N 0 0 192.222 0.474 20 30 ACEDRN Cc1nccnc1CCNCCC#N 591767758 346821015 /nfs/dbraw/zinc/82/10/15/346821015.db2.gz FPDPIHWPSNPNPG-UHFFFAOYSA-N 0 0 190.250 0.831 20 30 ACEDRN N#CCCNCC1(C#N)CC1 591764732 346820900 /nfs/dbraw/zinc/82/09/00/346820900.db2.gz OCADSBNINSQKTP-UHFFFAOYSA-N 0 0 149.197 0.793 20 30 ACEDRN COC[C@@H](NCCC#N)[C@H]1CCCO1 591764228 346820943 /nfs/dbraw/zinc/82/09/43/346820943.db2.gz YBYQFETYNWDWKL-NXEZZACHSA-N 0 0 198.266 0.684 20 30 ACEDRN CCN1CC[C@H](NCCC#N)C1=O 591765909 346820997 /nfs/dbraw/zinc/82/09/97/346820997.db2.gz QLSBCMLQJQZVNL-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN COC[C@H](NCCC#N)[C@@H]1CCCO1 591764229 346821237 /nfs/dbraw/zinc/82/12/37/346821237.db2.gz YBYQFETYNWDWKL-UWVGGRQHSA-N 0 0 198.266 0.684 20 30 ACEDRN CCN1CC[C@@H](NCCC#N)C1=O 591765908 346821252 /nfs/dbraw/zinc/82/12/52/346821252.db2.gz QLSBCMLQJQZVNL-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN COC[C@@H](NCCC#N)[C@@H]1CCCO1 591764231 346821262 /nfs/dbraw/zinc/82/12/62/346821262.db2.gz YBYQFETYNWDWKL-ZJUUUORDSA-N 0 0 198.266 0.684 20 30 ACEDRN COC[C@H](NCCC#N)[C@H]1CCCO1 591764230 346821302 /nfs/dbraw/zinc/82/13/02/346821302.db2.gz YBYQFETYNWDWKL-VHSXEESVSA-N 0 0 198.266 0.684 20 30 ACEDRN N#CCCNCc1nnc(C2CC2)[nH]1 591769492 346821903 /nfs/dbraw/zinc/82/19/03/346821903.db2.gz AOIHEUKWOKSRKA-UHFFFAOYSA-N 0 0 191.238 0.685 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@@H]1CC[C@H](C#N)C1 591796593 346822433 /nfs/dbraw/zinc/82/24/33/346822433.db2.gz CPTOTFXJCCJNEM-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN COCCC(=O)N[C@@H]1CC[C@H](C#N)C1 591796645 346822452 /nfs/dbraw/zinc/82/24/52/346822452.db2.gz AAAMZIZMPNEDID-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CCOCC(=O)N[C@@H]1CC[C@H](C#N)C1 591795884 346822559 /nfs/dbraw/zinc/82/25/59/346822559.db2.gz RAHNLPAAMDSIKX-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C=CCn1cc(CNCCC#N)nn1 591771485 346822602 /nfs/dbraw/zinc/82/26/02/346822602.db2.gz KDZWPZXHSKLATD-UHFFFAOYSA-N 0 0 191.238 0.467 20 30 ACEDRN COC(=O)[C@H]1C[C@@H](NCCC#N)C1 591771006 346822605 /nfs/dbraw/zinc/82/26/05/346822605.db2.gz IBNMFWJRLGBCOY-OCAPTIKFSA-N 0 0 182.223 0.441 20 30 ACEDRN Cc1cnc(CCNCCC#N)cn1 591771104 346822679 /nfs/dbraw/zinc/82/26/79/346822679.db2.gz FULJPOQEMAAXCT-UHFFFAOYSA-N 0 0 190.250 0.831 20 30 ACEDRN CO[C@H](C)C(=O)N[C@@H]1CC[C@H](C#N)C1 591796592 346822752 /nfs/dbraw/zinc/82/27/52/346822752.db2.gz CPTOTFXJCCJNEM-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CC[C@H](C#N)C1 591797715 346823115 /nfs/dbraw/zinc/82/31/15/346823115.db2.gz ZJFHEKKWIAIGAY-XHNCKOQMSA-N 0 0 191.234 0.955 20 30 ACEDRN CC(C)(C#N)CC(=O)N[C@@H]1CCOC1 591808855 346823301 /nfs/dbraw/zinc/82/33/01/346823301.db2.gz QPORFWGGASNLMF-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(O)C(=O)N[C@@H]1CC[C@H](C#N)C1 591797986 346823452 /nfs/dbraw/zinc/82/34/52/346823452.db2.gz FWCRQQKRDALNBQ-JGVFFNPUSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1CC[C@H](C#N)C1 591797714 346823457 /nfs/dbraw/zinc/82/34/57/346823457.db2.gz ZJFHEKKWIAIGAY-HRDYMLBCSA-N 0 0 191.234 0.955 20 30 ACEDRN C[C@@H](O)CCN(CCC#N)CCC#N 591845714 346825664 /nfs/dbraw/zinc/82/56/64/346825664.db2.gz RGVICBHWFDGEME-SNVBAGLBSA-N 0 0 195.266 0.887 20 30 ACEDRN CC[C@@H]1C[N@H+](C)CCN1CCC#N 591850001 346825670 /nfs/dbraw/zinc/82/56/70/346825670.db2.gz LNWYAMUWAXHTQX-SNVBAGLBSA-N 0 0 181.283 0.926 20 30 ACEDRN C[C@H](O)CCN(CC#N)C1CC1 591842832 346825731 /nfs/dbraw/zinc/82/57/31/346825731.db2.gz QKZDURLUAAHZDP-QMMMGPOBSA-N 0 0 168.240 0.745 20 30 ACEDRN N#CCN1CCC[C@H](n2ccnn2)C1 591851628 346825740 /nfs/dbraw/zinc/82/57/40/346825740.db2.gz PHYFAMGTVNRITH-VIFPVBQESA-N 0 0 191.238 0.439 20 30 ACEDRN N#CCN1CCC[C@@H](n2ccnn2)C1 591851627 346825772 /nfs/dbraw/zinc/82/57/72/346825772.db2.gz PHYFAMGTVNRITH-SECBINFHSA-N 0 0 191.238 0.439 20 30 ACEDRN CC[C@H]1C[N@H+](C)CCN1CCC#N 591850000 346825829 /nfs/dbraw/zinc/82/58/29/346825829.db2.gz LNWYAMUWAXHTQX-JTQLQIEISA-N 0 0 181.283 0.926 20 30 ACEDRN C[C@@H](O)CCN(CC#N)C1CC1 591842831 346825854 /nfs/dbraw/zinc/82/58/54/346825854.db2.gz QKZDURLUAAHZDP-MRVPVSSYSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@H](O)CCN(CCC#N)CCC#N 591845711 346825891 /nfs/dbraw/zinc/82/58/91/346825891.db2.gz RGVICBHWFDGEME-JTQLQIEISA-N 0 0 195.266 0.887 20 30 ACEDRN CCNC(=O)N1CC[C@@](O)(CC#N)C1 591913753 346826331 /nfs/dbraw/zinc/82/63/31/346826331.db2.gz WWXSIYNWNGBSCY-VIFPVBQESA-N 0 0 197.238 0.066 20 30 ACEDRN N#Cc1cncc(N2CC(F)C2)n1 591929955 346826546 /nfs/dbraw/zinc/82/65/46/346826546.db2.gz CYIZMQGOSXSFIT-UHFFFAOYSA-N 0 0 178.170 0.506 20 30 ACEDRN N#Cc1cncnc1N1CC(F)C1 591930076 346826578 /nfs/dbraw/zinc/82/65/78/346826578.db2.gz IVHXAPDOBKOAMF-UHFFFAOYSA-N 0 0 178.170 0.506 20 30 ACEDRN C[C@H](CC#N)Nc1ncncc1C#N 591904638 346826588 /nfs/dbraw/zinc/82/65/88/346826588.db2.gz DVJIQPZPMSSKES-SSDOTTSWSA-N 0 0 187.206 0.484 20 30 ACEDRN C[C@H]1CCN1c1ncncc1C#N 591901515 346826605 /nfs/dbraw/zinc/82/66/05/346826605.db2.gz VZCGBCIEYGASAR-ZETCQYMHSA-N 0 0 174.207 0.947 20 30 ACEDRN CCNC(=O)N1CC[C@](O)(CC#N)C1 591913752 346826613 /nfs/dbraw/zinc/82/66/13/346826613.db2.gz WWXSIYNWNGBSCY-SECBINFHSA-N 0 0 197.238 0.066 20 30 ACEDRN C[C@@H]1CCN1c1ncncc1C#N 591901514 346826641 /nfs/dbraw/zinc/82/66/41/346826641.db2.gz VZCGBCIEYGASAR-SSDOTTSWSA-N 0 0 174.207 0.947 20 30 ACEDRN C[C@@H](C#N)CNc1ncncc1C#N 591917608 346826669 /nfs/dbraw/zinc/82/66/69/346826669.db2.gz YGSKBDGCADKUOA-ZETCQYMHSA-N 0 0 187.206 0.342 20 30 ACEDRN C[C@H](C#N)CNc1cncc(C#N)n1 591917467 346826676 /nfs/dbraw/zinc/82/66/76/346826676.db2.gz PCYNPOIZLLOMJL-SSDOTTSWSA-N 0 0 187.206 0.920 20 30 ACEDRN C[C@@H](CC#N)Nc1ncncc1C#N 591904639 346826698 /nfs/dbraw/zinc/82/66/98/346826698.db2.gz DVJIQPZPMSSKES-ZETCQYMHSA-N 0 0 187.206 0.484 20 30 ACEDRN C[C@@H](C#N)CNc1cncc(C#N)n1 591917468 346826807 /nfs/dbraw/zinc/82/68/07/346826807.db2.gz PCYNPOIZLLOMJL-ZETCQYMHSA-N 0 0 187.206 0.920 20 30 ACEDRN C[C@H](C#N)CNc1ncncc1C#N 591917607 346826826 /nfs/dbraw/zinc/82/68/26/346826826.db2.gz YGSKBDGCADKUOA-SSDOTTSWSA-N 0 0 187.206 0.342 20 30 ACEDRN N#CCCCNc1ncncc1C#N 591930595 346826843 /nfs/dbraw/zinc/82/68/43/346826843.db2.gz PLZJHMFAAHLLPY-UHFFFAOYSA-N 0 0 187.206 0.486 20 30 ACEDRN CC(C)(CO)Nc1cncc(C#N)n1 591890524 346826860 /nfs/dbraw/zinc/82/68/60/346826860.db2.gz AXBMNAHFNUGKLM-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN N#Cc1cncnc1N1CC[C@H](F)C1 591946899 346827239 /nfs/dbraw/zinc/82/72/39/346827239.db2.gz SPRDCVMOUSPJNJ-QMMMGPOBSA-N 0 0 192.197 0.896 20 30 ACEDRN CC(F)(F)CNc1ncncc1C#N 591948341 346827248 /nfs/dbraw/zinc/82/72/48/346827248.db2.gz GVQZRGAZJNPLKT-UHFFFAOYSA-N 0 0 198.176 0.837 20 30 ACEDRN N#Cc1cncc(N2CC[C@H](F)C2)n1 591946927 346827261 /nfs/dbraw/zinc/82/72/61/346827261.db2.gz UFZBTUHQYFMZJD-ZETCQYMHSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1cncnc1N1CC[C@@H](F)C1 591946898 346827266 /nfs/dbraw/zinc/82/72/66/346827266.db2.gz SPRDCVMOUSPJNJ-MRVPVSSYSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1cncc(N2CC(C#N)C2)n1 591943720 346827274 /nfs/dbraw/zinc/82/72/74/346827274.db2.gz WVVQOVYUHGVMFA-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN N#Cc1cncc(N[C@H]2C[C@@H](O)C2)n1 591948608 346827281 /nfs/dbraw/zinc/82/72/81/346827281.db2.gz WWIHYJVNZCPBNC-WRXNHJIOSA-N 0 0 190.206 0.283 20 30 ACEDRN C[C@H](O)CCOc1cnc(C#N)nc1 592349901 346828933 /nfs/dbraw/zinc/82/89/33/346828933.db2.gz KYAVIBNPLVVHHJ-ZETCQYMHSA-N 0 0 193.206 0.498 20 30 ACEDRN C[C@@H](O)CCOc1cnc(C#N)nc1 592349900 346829082 /nfs/dbraw/zinc/82/90/82/346829082.db2.gz KYAVIBNPLVVHHJ-SSDOTTSWSA-N 0 0 193.206 0.498 20 30 ACEDRN CO[C@@H](C)Cn1cnc(C#N)cc1=O 592358095 346829768 /nfs/dbraw/zinc/82/97/68/346829768.db2.gz VRYHUNFSUIGSRH-ZETCQYMHSA-N 0 0 193.206 0.150 20 30 ACEDRN N#Cc1cc(=O)n(CCCF)cn1 592358193 346829539 /nfs/dbraw/zinc/82/95/39/346829539.db2.gz QSLMCZASWKEUOR-UHFFFAOYSA-N 0 0 181.170 0.475 20 30 ACEDRN CCOCCn1cnc(C#N)cc1=O 592358091 346829598 /nfs/dbraw/zinc/82/95/98/346829598.db2.gz UWVOCVXXQCUXBF-UHFFFAOYSA-N 0 0 193.206 0.151 20 30 ACEDRN N#Cc1cc(=O)n(CC(F)F)cn1 592358005 346829619 /nfs/dbraw/zinc/82/96/19/346829619.db2.gz HSQLWAQJQJWUSC-UHFFFAOYSA-N 0 0 185.133 0.380 20 30 ACEDRN CC[C@](C)(C#N)c1nc(CN)no1 592358721 346829643 /nfs/dbraw/zinc/82/96/43/346829643.db2.gz DTTJHXNRLVTSMU-MRVPVSSYSA-N 0 0 180.211 0.720 20 30 ACEDRN CC[C@@](C)(C#N)c1nc(CN)no1 592358722 346829649 /nfs/dbraw/zinc/82/96/49/346829649.db2.gz DTTJHXNRLVTSMU-QMMMGPOBSA-N 0 0 180.211 0.720 20 30 ACEDRN CCOCn1cnc(C#N)cc1=O 592358015 346829704 /nfs/dbraw/zinc/82/97/04/346829704.db2.gz JSPBLRNQGQQRGW-UHFFFAOYSA-N 0 0 179.179 0.109 20 30 ACEDRN CO[C@H](C)Cn1cnc(C#N)cc1=O 592358093 346829751 /nfs/dbraw/zinc/82/97/51/346829751.db2.gz VRYHUNFSUIGSRH-SSDOTTSWSA-N 0 0 193.206 0.150 20 30 ACEDRN CCn1cnc(C#N)cc1=O 592358034 346829828 /nfs/dbraw/zinc/82/98/28/346829828.db2.gz CNIWBYSIFPAZDQ-UHFFFAOYSA-N 0 0 149.153 0.135 20 30 ACEDRN N#Cc1cc(=O)n(CCCCF)cn1 592358025 346829922 /nfs/dbraw/zinc/82/99/22/346829922.db2.gz LLJGHWXAXJNJIV-UHFFFAOYSA-N 0 0 195.197 0.865 20 30 ACEDRN N#CCCN[C@@H]1C=C[C@H](CO)C1 592430664 346830392 /nfs/dbraw/zinc/83/03/92/346830392.db2.gz ABSZVKQTDLBCPW-DTWKUNHWSA-N 0 0 166.224 0.427 20 30 ACEDRN COCc1nccn1CCC#N 592444988 346831035 /nfs/dbraw/zinc/83/10/35/346831035.db2.gz CLRLDXAQIRIGJE-UHFFFAOYSA-N 0 0 165.196 0.943 20 30 ACEDRN CCC[C@H](O)[C@H](CO)NCCC#N 592431658 346831112 /nfs/dbraw/zinc/83/11/12/346831112.db2.gz WAFXMYNBWXRNJM-IUCAKERBSA-N 0 0 186.255 0.012 20 30 ACEDRN CCC[C@@H](O)[C@@H](CO)NCCC#N 592431659 346831281 /nfs/dbraw/zinc/83/12/81/346831281.db2.gz WAFXMYNBWXRNJM-RKDXNWHRSA-N 0 0 186.255 0.012 20 30 ACEDRN N#CCCN[C@@H](CO)CC(F)(F)F 592431103 346831285 /nfs/dbraw/zinc/83/12/85/346831285.db2.gz LUBCEMDOHVJLLD-ZCFIWIBFSA-N 0 0 196.172 0.803 20 30 ACEDRN CCC[C@H](O)[C@@H](CO)NCCC#N 592431656 346831312 /nfs/dbraw/zinc/83/13/12/346831312.db2.gz WAFXMYNBWXRNJM-BDAKNGLRSA-N 0 0 186.255 0.012 20 30 ACEDRN N#CCC[C@@H](C#N)CNCC#CCO 592431056 346831355 /nfs/dbraw/zinc/83/13/55/346831355.db2.gz XVKMSQFYCWPPBU-JTQLQIEISA-N 0 0 191.234 0.015 20 30 ACEDRN CCC[C@@H](O)[C@H](CO)NCCC#N 592431657 346831363 /nfs/dbraw/zinc/83/13/63/346831363.db2.gz WAFXMYNBWXRNJM-DTWKUNHWSA-N 0 0 186.255 0.012 20 30 ACEDRN N#CCCN[C@H](CO)CC(F)(F)F 592431102 346831422 /nfs/dbraw/zinc/83/14/22/346831422.db2.gz LUBCEMDOHVJLLD-LURJTMIESA-N 0 0 196.172 0.803 20 30 ACEDRN N#CCC[C@H](C#N)CNCC#CCO 592431065 346831467 /nfs/dbraw/zinc/83/14/67/346831467.db2.gz XVKMSQFYCWPPBU-SNVBAGLBSA-N 0 0 191.234 0.015 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)CCCC#N)CO1 592725467 346832535 /nfs/dbraw/zinc/83/25/35/346832535.db2.gz PDGNXYSWEAMWJN-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN CCn1ccc(C(=O)N(C)CC#N)n1 592757397 346832629 /nfs/dbraw/zinc/83/26/29/346832629.db2.gz OLSRFIFFSQYQDC-UHFFFAOYSA-N 0 0 192.222 0.499 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)CCCC#N)CO1 592725460 346832681 /nfs/dbraw/zinc/83/26/81/346832681.db2.gz PDGNXYSWEAMWJN-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)CCCC#N)CO1 592725466 346832770 /nfs/dbraw/zinc/83/27/70/346832770.db2.gz PDGNXYSWEAMWJN-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)CCCC#N)CO1 592725465 346832874 /nfs/dbraw/zinc/83/28/74/346832874.db2.gz PDGNXYSWEAMWJN-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN CCCC(=O)N1CC[C@](O)(CC#N)C1 592842577 346833454 /nfs/dbraw/zinc/83/34/54/346833454.db2.gz GULAKOGDEMJSKJ-SNVBAGLBSA-N 0 0 196.250 0.664 20 30 ACEDRN C=CCNC(=O)CN(C)[C@@H]1CCOC1 592818617 346833565 /nfs/dbraw/zinc/83/35/65/346833565.db2.gz QXGMUAWDUWCEKC-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN CC(C)C(=O)N1CC[C@@](O)(CC#N)C1 592837061 346833532 /nfs/dbraw/zinc/83/35/32/346833532.db2.gz DDAPTISBYHEHEZ-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)C(=O)N1CC[C@](O)(CC#N)C1 592837062 346833552 /nfs/dbraw/zinc/83/35/52/346833552.db2.gz DDAPTISBYHEHEZ-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN CCCC(=O)N1CC[C@@](O)(CC#N)C1 592842576 346833738 /nfs/dbraw/zinc/83/37/38/346833738.db2.gz GULAKOGDEMJSKJ-JTQLQIEISA-N 0 0 196.250 0.664 20 30 ACEDRN C=CCNC(=O)CN(C)[C@H]1CCOC1 592818618 346833805 /nfs/dbraw/zinc/83/38/05/346833805.db2.gz QXGMUAWDUWCEKC-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN CC[C@@H](C)C[C@H](CO)NC(=O)CC#N 592869033 346834432 /nfs/dbraw/zinc/83/44/32/346834432.db2.gz BTGPPNLKPJKNKE-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C)C[C@@H](CO)NC(=O)CC#N 592869022 346834472 /nfs/dbraw/zinc/83/44/72/346834472.db2.gz BTGPPNLKPJKNKE-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C)C[C@H](CO)NC(=O)CC#N 592869030 346834474 /nfs/dbraw/zinc/83/44/74/346834474.db2.gz BTGPPNLKPJKNKE-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C)C[C@@H](CO)NC(=O)CC#N 592869032 346834484 /nfs/dbraw/zinc/83/44/84/346834484.db2.gz BTGPPNLKPJKNKE-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CCNC(=O)CN(C)[C@@H](C)CCC#N 592998759 346834754 /nfs/dbraw/zinc/83/47/54/346834754.db2.gz VKIVCGALAXMGQT-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CNC(=O)CN(C)[C@H](C)CCC#N 593000523 346834840 /nfs/dbraw/zinc/83/48/40/346834840.db2.gz QFCRHZUEBNEMPI-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN C[C@@H](CCC#N)N1CCO[C@H](C#N)C1 593010154 346834939 /nfs/dbraw/zinc/83/49/39/346834939.db2.gz GKBJWFFQQFZNIO-VHSXEESVSA-N 0 0 193.250 0.903 20 30 ACEDRN C[C@H](CCC#N)N1CCO[C@@H](C#N)C1 593010155 346835017 /nfs/dbraw/zinc/83/50/17/346835017.db2.gz GKBJWFFQQFZNIO-ZJUUUORDSA-N 0 0 193.250 0.903 20 30 ACEDRN CCNC(=O)CN(C)[C@H](C)CCC#N 592998758 346835024 /nfs/dbraw/zinc/83/50/24/346835024.db2.gz VKIVCGALAXMGQT-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CN(CC#N)Cc1cc2n(n1)CCC2 593007170 346835080 /nfs/dbraw/zinc/83/50/80/346835080.db2.gz KXGQFOLOKJTGFJ-UHFFFAOYSA-N 0 0 190.250 0.785 20 30 ACEDRN C[C@@H](CCC#N)N1CCO[C@@H](C#N)C1 593010153 346835121 /nfs/dbraw/zinc/83/51/21/346835121.db2.gz GKBJWFFQQFZNIO-UWVGGRQHSA-N 0 0 193.250 0.903 20 30 ACEDRN CNC(=O)CN(C)[C@@H](C)CCC#N 593000524 346835221 /nfs/dbraw/zinc/83/52/21/346835221.db2.gz QFCRHZUEBNEMPI-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN N#CCN(C[C@@H]1CCC(=O)N1)C1CC1 593008822 346835252 /nfs/dbraw/zinc/83/52/52/346835252.db2.gz NXWCGMPZESXFSW-QMMMGPOBSA-N 0 0 193.250 0.253 20 30 ACEDRN C[C@H](CCC#N)N(C)Cc1nc[nH]n1 593014870 346835275 /nfs/dbraw/zinc/83/52/75/346835275.db2.gz HRZHNVZXWAOPRU-MRVPVSSYSA-N 0 0 193.254 0.929 20 30 ACEDRN C[C@@H](CCC#N)N(C)Cc1nc[nH]n1 593014871 346835306 /nfs/dbraw/zinc/83/53/06/346835306.db2.gz HRZHNVZXWAOPRU-QMMMGPOBSA-N 0 0 193.254 0.929 20 30 ACEDRN C[C@H](CCC#N)N1CCO[C@H](C#N)C1 593010152 346835346 /nfs/dbraw/zinc/83/53/46/346835346.db2.gz GKBJWFFQQFZNIO-NXEZZACHSA-N 0 0 193.250 0.903 20 30 ACEDRN C[C@H](CCC#N)N1CC(=O)N(C)C1 593022125 346835688 /nfs/dbraw/zinc/83/56/88/346835688.db2.gz VCICHCIGLXKOQU-MRVPVSSYSA-N 0 0 181.239 0.410 20 30 ACEDRN C[C@@H](CCC#N)N1CC(=O)N(C)C1 593022126 346836340 /nfs/dbraw/zinc/83/63/40/346836340.db2.gz VCICHCIGLXKOQU-QMMMGPOBSA-N 0 0 181.239 0.410 20 30 ACEDRN C=CCN1C[C@H](C)O[C@H](C(=O)OC)C1 593085519 346836776 /nfs/dbraw/zinc/83/67/76/346836776.db2.gz YYDQBAVOVIVLPX-IUCAKERBSA-N 0 0 199.250 0.435 20 30 ACEDRN C[C@@H](CO)C1CCN(CC#N)CC1 593085361 346837413 /nfs/dbraw/zinc/83/74/13/346837413.db2.gz VDZOZGGCDPHGBY-VIFPVBQESA-N 0 0 182.267 0.850 20 30 ACEDRN N#CC1(NC(=O)C[C@H]2CCCO2)CC1 593105503 346837420 /nfs/dbraw/zinc/83/74/20/346837420.db2.gz GVCJOECRJNNHTM-MRVPVSSYSA-N 0 0 194.234 0.728 20 30 ACEDRN C[C@H](CO)C1CCN(CC#N)CC1 593085360 346837506 /nfs/dbraw/zinc/83/75/06/346837506.db2.gz VDZOZGGCDPHGBY-SECBINFHSA-N 0 0 182.267 0.850 20 30 ACEDRN C=CCCC(=O)N[C@H](C(N)=O)C(C)C 593119711 346837711 /nfs/dbraw/zinc/83/77/11/346837711.db2.gz WBUSEDNVLQROGS-VIFPVBQESA-N 0 0 198.266 0.579 20 30 ACEDRN C[C@@H](CCO)N(C)CCC#N 593109073 346837753 /nfs/dbraw/zinc/83/77/53/346837753.db2.gz HNCBBXGHACCBAT-QMMMGPOBSA-N 0 0 156.229 0.603 20 30 ACEDRN C[C@H](CCO)N(C)CCC#N 593109072 346837933 /nfs/dbraw/zinc/83/79/33/346837933.db2.gz HNCBBXGHACCBAT-MRVPVSSYSA-N 0 0 156.229 0.603 20 30 ACEDRN C=CCCC(=O)N[C@@H](C(N)=O)C(C)C 593119710 346838235 /nfs/dbraw/zinc/83/82/35/346838235.db2.gz WBUSEDNVLQROGS-SECBINFHSA-N 0 0 198.266 0.579 20 30 ACEDRN C[C@@H](CCO)N(C)CC#N 593109680 346838268 /nfs/dbraw/zinc/83/82/68/346838268.db2.gz LLNMKQICTMGRHL-ZETCQYMHSA-N 0 0 142.202 0.213 20 30 ACEDRN C[C@H](CCO)N(C)CC#N 593109670 346838318 /nfs/dbraw/zinc/83/83/18/346838318.db2.gz LLNMKQICTMGRHL-SSDOTTSWSA-N 0 0 142.202 0.213 20 30 ACEDRN C=CCCSCC(N)=O 593423743 346838790 /nfs/dbraw/zinc/83/87/90/346838790.db2.gz QMNXLBCYMCXFCE-UHFFFAOYSA-N 0 0 145.227 0.781 20 30 ACEDRN CC[C@H](C#N)C(=O)NCc1cc[nH]n1 593405225 346838797 /nfs/dbraw/zinc/83/87/97/346838797.db2.gz JKHQIZBJMDPICO-SSDOTTSWSA-N 0 0 192.222 0.576 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)CC#N 593435967 346839415 /nfs/dbraw/zinc/83/94/15/346839415.db2.gz AAIMZYUHMLCDBM-JGVFFNPUSA-N 0 0 179.223 0.955 20 30 ACEDRN CCC(C#N)C(=O)N[C@@H](C)C#N 593422143 346838947 /nfs/dbraw/zinc/83/89/47/346838947.db2.gz JOYCWBATTPTTBP-NKWVEPMBSA-N 0 0 165.196 0.564 20 30 ACEDRN CCC(C#N)C(=O)N[C@@H](C)C#N 593422132 346838967 /nfs/dbraw/zinc/83/89/67/346838967.db2.gz JOYCWBATTPTTBP-BQBZGAKWSA-N 0 0 165.196 0.564 20 30 ACEDRN CCC(C#N)C(=O)N[C@@H](C#N)CC 593444696 346839462 /nfs/dbraw/zinc/83/94/62/346839462.db2.gz SVKOIFMMSKURPD-JGVFFNPUSA-N 0 0 179.223 0.955 20 30 ACEDRN CCC(C#N)C(=O)N[C@H](C#N)CC 593444699 346839291 /nfs/dbraw/zinc/83/92/91/346839291.db2.gz SVKOIFMMSKURPD-YUMQZZPRSA-N 0 0 179.223 0.955 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)CC#N 593435966 346839337 /nfs/dbraw/zinc/83/93/37/346839337.db2.gz AAIMZYUHMLCDBM-HTQZYQBOSA-N 0 0 179.223 0.955 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](C)CC#N 593435968 346839387 /nfs/dbraw/zinc/83/93/87/346839387.db2.gz AAIMZYUHMLCDBM-SFYZADRCSA-N 0 0 179.223 0.955 20 30 ACEDRN CCC(C#N)C(=O)NCC#N 593444250 346839748 /nfs/dbraw/zinc/83/97/48/346839748.db2.gz OOFKVKJALOVNCX-LURJTMIESA-N 0 0 151.169 0.176 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)CC#N 593435969 346839487 /nfs/dbraw/zinc/83/94/87/346839487.db2.gz AAIMZYUHMLCDBM-YUMQZZPRSA-N 0 0 179.223 0.955 20 30 ACEDRN C[C@@H](CC(=O)NCC#N)n1ccnc1 593444550 346839495 /nfs/dbraw/zinc/83/94/95/346839495.db2.gz RAIZUUDHOQJMFY-QMMMGPOBSA-N 0 0 192.222 0.474 20 30 ACEDRN CCC(C#N)C(=O)NCC#N 593444256 346839683 /nfs/dbraw/zinc/83/96/83/346839683.db2.gz OOFKVKJALOVNCX-ZCFIWIBFSA-N 0 0 151.169 0.176 20 30 ACEDRN CCC(C#N)C(=O)N(C)CC#N 593442097 346839703 /nfs/dbraw/zinc/83/97/03/346839703.db2.gz OJCIAWUYTRZADG-SSDOTTSWSA-N 0 0 165.196 0.518 20 30 ACEDRN CCC(C#N)C(=O)N[C@H](C#N)CC 593444697 346839714 /nfs/dbraw/zinc/83/97/14/346839714.db2.gz SVKOIFMMSKURPD-SFYZADRCSA-N 0 0 179.223 0.955 20 30 ACEDRN C[C@H](CC(=O)NCC#N)n1ccnc1 593444541 346839718 /nfs/dbraw/zinc/83/97/18/346839718.db2.gz RAIZUUDHOQJMFY-MRVPVSSYSA-N 0 0 192.222 0.474 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](C)C#N 593456530 346840472 /nfs/dbraw/zinc/84/04/72/346840472.db2.gz DCISAGQHOZAOQF-SFYZADRCSA-N 0 0 179.223 0.812 20 30 ACEDRN CCC(C#N)C(=O)N[C@@H](C#N)CC 593444695 346839736 /nfs/dbraw/zinc/83/97/36/346839736.db2.gz SVKOIFMMSKURPD-HTQZYQBOSA-N 0 0 179.223 0.955 20 30 ACEDRN CCC(C#N)C(=O)N(C)CC#N 593442099 346839757 /nfs/dbraw/zinc/83/97/57/346839757.db2.gz OJCIAWUYTRZADG-ZETCQYMHSA-N 0 0 165.196 0.518 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](O)C1CC1 593520716 346840232 /nfs/dbraw/zinc/84/02/32/346840232.db2.gz CDZPVEHJAKBMIC-CBAPKCEASA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](O)C1CC1 593520719 346840096 /nfs/dbraw/zinc/84/00/96/346840096.db2.gz CDZPVEHJAKBMIC-VXNVDRBHSA-N 0 0 196.250 0.423 20 30 ACEDRN CCC(C#N)C(=O)NC1(C#N)CC1 593473660 346840105 /nfs/dbraw/zinc/84/01/05/346840105.db2.gz UZQADHAWMMWBEN-SSDOTTSWSA-N 0 0 177.207 0.709 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@H](O)C(C)C 593532447 346840129 /nfs/dbraw/zinc/84/01/29/346840129.db2.gz WDCZEQVSWOMYJA-IUCAKERBSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC1(O)CCC1 593479377 346840142 /nfs/dbraw/zinc/84/01/42/346840142.db2.gz CCOZYSGVKQLLJT-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC(F)C1 593599655 346840196 /nfs/dbraw/zinc/84/01/96/346840196.db2.gz XJAUABXSJICKMT-LURJTMIESA-N 0 0 170.187 0.716 20 30 ACEDRN CCC[C@H](O)CNC(=O)[C@H](C#N)CC 593532702 346840225 /nfs/dbraw/zinc/84/02/25/346840225.db2.gz YPYFPECVHBVICI-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)C1CC(O)C1 593602658 346840237 /nfs/dbraw/zinc/84/02/37/346840237.db2.gz XNLGVFQHENFLCN-UEJVZZJDSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](C)C#N 593456531 346840256 /nfs/dbraw/zinc/84/02/56/346840256.db2.gz DCISAGQHOZAOQF-YUMQZZPRSA-N 0 0 179.223 0.812 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@](C)(O)CC 593495838 346840266 /nfs/dbraw/zinc/84/02/66/346840266.db2.gz KRPOPNAZYHGCKL-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@H](O)CNC(=O)[C@H](C#N)CC 593532701 346840276 /nfs/dbraw/zinc/84/02/76/346840276.db2.gz YPYFPECVHBVICI-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC(C)(C)O 593496536 346840281 /nfs/dbraw/zinc/84/02/81/346840281.db2.gz RBYGWJBHSDALOS-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCCC#N 593596344 346840294 /nfs/dbraw/zinc/84/02/94/346840294.db2.gz QAGJUNSECFMWBP-QMMMGPOBSA-N 0 0 179.223 0.956 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@](C)(CC)CO 593555940 346840305 /nfs/dbraw/zinc/84/03/05/346840305.db2.gz GZMPLFNGVLQSQS-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCCC#N 593596343 346840351 /nfs/dbraw/zinc/84/03/51/346840351.db2.gz QAGJUNSECFMWBP-MRVPVSSYSA-N 0 0 179.223 0.956 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](C)C#N 593456529 346840361 /nfs/dbraw/zinc/84/03/61/346840361.db2.gz DCISAGQHOZAOQF-JGVFFNPUSA-N 0 0 179.223 0.812 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@](C)(CC)CO 593555938 346840373 /nfs/dbraw/zinc/84/03/73/346840373.db2.gz GZMPLFNGVLQSQS-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1n[nH]c(C)n1 593450417 346840376 /nfs/dbraw/zinc/84/03/76/346840376.db2.gz CYMDYZJMAZYCGJ-ZCFIWIBFSA-N 0 0 193.210 0.601 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)C1CC(O)C1 593602654 346840385 /nfs/dbraw/zinc/84/03/85/346840385.db2.gz XNLGVFQHENFLCN-AFPNSQJFSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)C(C)(C)O 593498052 346840411 /nfs/dbraw/zinc/84/04/11/346840411.db2.gz GSOBWWMGYCYTOI-YUMQZZPRSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1(COC)CC1 593535402 346840416 /nfs/dbraw/zinc/84/04/16/346840416.db2.gz ZCKDOSSSGGUHFD-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCC[C@H](O)CNC(=O)[C@@H](C#N)CC 593532700 346840424 /nfs/dbraw/zinc/84/04/24/346840424.db2.gz YPYFPECVHBVICI-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC(F)C1 593599656 346840426 /nfs/dbraw/zinc/84/04/26/346840426.db2.gz XJAUABXSJICKMT-ZCFIWIBFSA-N 0 0 170.187 0.716 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)C(C)(C)O 593498050 346840428 /nfs/dbraw/zinc/84/04/28/346840428.db2.gz GSOBWWMGYCYTOI-JGVFFNPUSA-N 0 0 198.266 0.812 20 30 ACEDRN CCC[C@@H](O)CNC(=O)[C@@H](C#N)CC 593532703 346840438 /nfs/dbraw/zinc/84/04/38/346840438.db2.gz YPYFPECVHBVICI-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCN1CCC1 593546811 346840442 /nfs/dbraw/zinc/84/04/42/346840442.db2.gz KECWSPONOGPBNK-SECBINFHSA-N 0 0 195.266 0.358 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1(COC)CC1 593535401 346840449 /nfs/dbraw/zinc/84/04/49/346840449.db2.gz ZCKDOSSSGGUHFD-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@](C)(O)CC 593495836 346840452 /nfs/dbraw/zinc/84/04/52/346840452.db2.gz KRPOPNAZYHGCKL-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](O)C1CC1 593520714 346840453 /nfs/dbraw/zinc/84/04/53/346840453.db2.gz CDZPVEHJAKBMIC-APPZFPTMSA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@](C)(O)CC 593495839 346840458 /nfs/dbraw/zinc/84/04/58/346840458.db2.gz KRPOPNAZYHGCKL-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1n[nH]c(C)n1 593450416 346840507 /nfs/dbraw/zinc/84/05/07/346840507.db2.gz CYMDYZJMAZYCGJ-LURJTMIESA-N 0 0 193.210 0.601 20 30 ACEDRN CCC(C#N)C(=O)NC1(C#N)CC1 593473661 346840514 /nfs/dbraw/zinc/84/05/14/346840514.db2.gz UZQADHAWMMWBEN-ZETCQYMHSA-N 0 0 177.207 0.709 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@](C)(O)CC 593495837 346840523 /nfs/dbraw/zinc/84/05/23/346840523.db2.gz KRPOPNAZYHGCKL-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](O)C(C)C 593532444 346840526 /nfs/dbraw/zinc/84/05/26/346840526.db2.gz WDCZEQVSWOMYJA-BDAKNGLRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC1(O)CCC1 593479376 346840530 /nfs/dbraw/zinc/84/05/30/346840530.db2.gz CCOZYSGVKQLLJT-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@](C)(CC)CO 593555942 346840542 /nfs/dbraw/zinc/84/05/42/346840542.db2.gz GZMPLFNGVLQSQS-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](O)C1CC1 593520717 346840548 /nfs/dbraw/zinc/84/05/48/346840548.db2.gz CDZPVEHJAKBMIC-IONNQARKSA-N 0 0 196.250 0.423 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@H](C)C#N 593456528 346840551 /nfs/dbraw/zinc/84/05/51/346840551.db2.gz DCISAGQHOZAOQF-HTQZYQBOSA-N 0 0 179.223 0.812 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCN1CCC1 593546812 346840555 /nfs/dbraw/zinc/84/05/55/346840555.db2.gz KECWSPONOGPBNK-VIFPVBQESA-N 0 0 195.266 0.358 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](O)C(C)C 593532446 346840560 /nfs/dbraw/zinc/84/05/60/346840560.db2.gz WDCZEQVSWOMYJA-DTWKUNHWSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@](C)(CC)CO 593555941 346840561 /nfs/dbraw/zinc/84/05/61/346840561.db2.gz GZMPLFNGVLQSQS-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NC[C@@H](O)C(C)C 593532448 346840568 /nfs/dbraw/zinc/84/05/68/346840568.db2.gz WDCZEQVSWOMYJA-RKDXNWHRSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC(C)(C)O 593496535 346840577 /nfs/dbraw/zinc/84/05/77/346840577.db2.gz RBYGWJBHSDALOS-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC1(C#N)CC1 593677909 346840938 /nfs/dbraw/zinc/84/09/38/346840938.db2.gz HSJIOYFMONOGBF-QMMMGPOBSA-N 0 0 191.234 0.956 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC(C)(C#N)C1 593678778 346840959 /nfs/dbraw/zinc/84/09/59/346840959.db2.gz PTELUYPJPHEBCR-QMMMGPOBSA-N 0 0 191.234 0.908 20 30 ACEDRN C=CCNC(=O)COc1nc(C)no1 593607326 346840979 /nfs/dbraw/zinc/84/09/79/346840979.db2.gz IRHZDOYADXGZIN-UHFFFAOYSA-N 0 0 197.194 0.059 20 30 ACEDRN CC[C@H](C#N)C(=O)NCCC(C)(C)O 593615418 346841004 /nfs/dbraw/zinc/84/10/04/346841004.db2.gz BODJLONLMHIZFV-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC(C)(C#N)C1 593678777 346841038 /nfs/dbraw/zinc/84/10/38/346841038.db2.gz PTELUYPJPHEBCR-MRVPVSSYSA-N 0 0 191.234 0.908 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC1(C#N)CC1 593677908 346841064 /nfs/dbraw/zinc/84/10/64/346841064.db2.gz HSJIOYFMONOGBF-MRVPVSSYSA-N 0 0 191.234 0.956 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCC(C)(C)O 593615419 346841170 /nfs/dbraw/zinc/84/11/70/346841170.db2.gz BODJLONLMHIZFV-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1(CCO)CC1 593725147 346841811 /nfs/dbraw/zinc/84/18/11/346841811.db2.gz FLVPJDGCKALIPI-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1ncn(C)n1 593725887 346841653 /nfs/dbraw/zinc/84/16/53/346841653.db2.gz YNKNQIDKYSTFRS-ZCFIWIBFSA-N 0 0 193.210 0.303 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC(C#N)C1 593727866 346841657 /nfs/dbraw/zinc/84/16/57/346841657.db2.gz FKXUDTHNPQWIQW-QMMMGPOBSA-N 0 0 177.207 0.518 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC(C#N)C1 593727865 346841728 /nfs/dbraw/zinc/84/17/28/346841728.db2.gz FKXUDTHNPQWIQW-MRVPVSSYSA-N 0 0 177.207 0.518 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1ncn(C)n1 593725886 346841732 /nfs/dbraw/zinc/84/17/32/346841732.db2.gz YNKNQIDKYSTFRS-LURJTMIESA-N 0 0 193.210 0.303 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCO[C@H]2C[C@H]21 593721813 346841764 /nfs/dbraw/zinc/84/17/64/346841764.db2.gz SLPGKCVBPYDLPO-HLTSFMKQSA-N 0 0 194.234 0.536 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1(CCO)CC1 593725148 346841816 /nfs/dbraw/zinc/84/18/16/346841816.db2.gz FLVPJDGCKALIPI-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCCOC1 593696458 346841818 /nfs/dbraw/zinc/84/18/18/346841818.db2.gz HSSOGNHFQQSEMV-QMMMGPOBSA-N 0 0 182.223 0.743 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCO[C@@H]2C[C@@H]21 593721817 346841823 /nfs/dbraw/zinc/84/18/23/346841823.db2.gz SLPGKCVBPYDLPO-HRDYMLBCSA-N 0 0 194.234 0.536 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCCOC1 593696456 346841835 /nfs/dbraw/zinc/84/18/35/346841835.db2.gz HSSOGNHFQQSEMV-MRVPVSSYSA-N 0 0 182.223 0.743 20 30 ACEDRN C[C@H](CCO)N(C)C(=O)CC#N 593879373 346842114 /nfs/dbraw/zinc/84/21/14/346842114.db2.gz GVHVIPBPQBZBSW-SSDOTTSWSA-N 0 0 170.212 0.129 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1C[C@@H](O)C1 593899142 346842181 /nfs/dbraw/zinc/84/21/81/346842181.db2.gz SJAMNNQJCYWITL-PRJMDXOYSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@@H](CCO)N(C)C(=O)[C@H](C)C#N 593881384 346842245 /nfs/dbraw/zinc/84/22/45/346842245.db2.gz TZROUNKXQUWNNC-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@H](CCO)N(C)C(=O)CCCC#N 593881611 346842332 /nfs/dbraw/zinc/84/23/32/346842332.db2.gz WHJBEYYCVDJGCS-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)[C@@H](C)CCO 593881597 346842355 /nfs/dbraw/zinc/84/23/55/346842355.db2.gz WBXYNWIZGPCEIB-DTWKUNHWSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@@H](CCO)N(C)C(=O)CC#N 593879374 346842370 /nfs/dbraw/zinc/84/23/70/346842370.db2.gz GVHVIPBPQBZBSW-ZETCQYMHSA-N 0 0 170.212 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 593803492 346842385 /nfs/dbraw/zinc/84/23/85/346842385.db2.gz RREQVYPWDBTWMA-BGZDPUMWSA-N 0 0 194.234 0.582 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)[C@@H](C)CCO 593881598 346842393 /nfs/dbraw/zinc/84/23/93/346842393.db2.gz WBXYNWIZGPCEIB-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@@H](CCO)N(C)C(=O)CCCC#N 593881612 346842425 /nfs/dbraw/zinc/84/24/25/346842425.db2.gz WHJBEYYCVDJGCS-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN C[C@H](COCC1CC1)NC(=O)CC#N 593858380 346842454 /nfs/dbraw/zinc/84/24/54/346842454.db2.gz DWSCOVTVZIDFNN-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@H](C)CCO 593881383 346842459 /nfs/dbraw/zinc/84/24/59/346842459.db2.gz TZROUNKXQUWNNC-JGVFFNPUSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 593803506 346842466 /nfs/dbraw/zinc/84/24/66/346842466.db2.gz RREQVYPWDBTWMA-KDXUFGMBSA-N 0 0 194.234 0.582 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)[C@H](C)CCO 593881599 346842483 /nfs/dbraw/zinc/84/24/83/346842483.db2.gz WBXYNWIZGPCEIB-RKDXNWHRSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@@H](COCC1CC1)NC(=O)CC#N 593858386 346842495 /nfs/dbraw/zinc/84/24/95/346842495.db2.gz DWSCOVTVZIDFNN-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H]1C[C@@H](O)C1 593899141 346842515 /nfs/dbraw/zinc/84/25/15/346842515.db2.gz SJAMNNQJCYWITL-BIIVOSGPSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)[C@H](C)CCO 593881382 346842525 /nfs/dbraw/zinc/84/25/25/346842525.db2.gz TZROUNKXQUWNNC-HTQZYQBOSA-N 0 0 184.239 0.375 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)[C@@H](C)CCO 593881385 346842551 /nfs/dbraw/zinc/84/25/51/346842551.db2.gz TZROUNKXQUWNNC-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)[C@H](C)CCO 593881596 346842554 /nfs/dbraw/zinc/84/25/54/346842554.db2.gz WBXYNWIZGPCEIB-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN CO[C@@H]1CCCC[C@H]1NC(=O)CC#N 593814710 346842556 /nfs/dbraw/zinc/84/25/56/346842556.db2.gz CDIXXPIGOSMREH-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](O)CCN1CC(C)(C#N)C1 593980409 346842882 /nfs/dbraw/zinc/84/28/82/346842882.db2.gz BTZUGOYRWLKVIQ-QMMMGPOBSA-N 0 0 168.240 0.603 20 30 ACEDRN Cn1[nH]cnc1=NCC(C)(C)CC#N 593931826 346842906 /nfs/dbraw/zinc/84/29/06/346842906.db2.gz MHCAUDISKJRLSW-UHFFFAOYSA-N 0 0 193.254 0.589 20 30 ACEDRN Cn1[nH]cnc1=NCC1(C#N)CCC1 593932430 346843012 /nfs/dbraw/zinc/84/30/12/346843012.db2.gz KYLZBGPHGMAOJA-UHFFFAOYSA-N 0 0 191.238 0.343 20 30 ACEDRN CCCNC(=O)CCCN(C)CC#N 593956246 346843015 /nfs/dbraw/zinc/84/30/15/346843015.db2.gz IECUWEAMRVMAFD-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CC1(C#N)CN(Cc2cnns2)C1 593980444 346843084 /nfs/dbraw/zinc/84/30/84/346843084.db2.gz GKZNNGAYXXIMSA-UHFFFAOYSA-N 0 0 194.263 0.884 20 30 ACEDRN Cn1[nH]cnc1=NCC1(CC#N)CC1 593931422 346843176 /nfs/dbraw/zinc/84/31/76/346843176.db2.gz KTFUXTQLHAOKIU-UHFFFAOYSA-N 0 0 191.238 0.343 20 30 ACEDRN Cn1[nH]cnc1=NCCCCC#N 593932487 346843179 /nfs/dbraw/zinc/84/31/79/346843179.db2.gz LWBFYSMTILPGKH-UHFFFAOYSA-N 0 0 179.227 0.343 20 30 ACEDRN C[C@H](CO)CN1CC(C)(C#N)C1 593980413 346843199 /nfs/dbraw/zinc/84/31/99/346843199.db2.gz CAJBXHXGJKWPKL-QMMMGPOBSA-N 0 0 168.240 0.460 20 30 ACEDRN Cn1[nH]cnc1=NCC(C)(C)C#N 593933772 346843220 /nfs/dbraw/zinc/84/32/20/346843220.db2.gz OTEYDEDVPBBSEC-UHFFFAOYSA-N 0 0 179.227 0.199 20 30 ACEDRN CN(CC(C)(C)C#N)c1ncnn1C 593932419 346843261 /nfs/dbraw/zinc/84/32/61/346843261.db2.gz KPGDLDCWMDMSFE-UHFFFAOYSA-N 0 0 193.254 0.801 20 30 ACEDRN C[C@@H](CO)CN1CC(C)(C#N)C1 593980412 346843293 /nfs/dbraw/zinc/84/32/93/346843293.db2.gz CAJBXHXGJKWPKL-MRVPVSSYSA-N 0 0 168.240 0.460 20 30 ACEDRN C[C@@H](O)CCN1CC(C)(C#N)C1 593980408 346843319 /nfs/dbraw/zinc/84/33/19/346843319.db2.gz BTZUGOYRWLKVIQ-MRVPVSSYSA-N 0 0 168.240 0.603 20 30 ACEDRN CCOC[C@@H](O)CN1CC(C)(C#N)C1 593982449 346843675 /nfs/dbraw/zinc/84/36/75/346843675.db2.gz NAPZHQNSODDRRL-VIFPVBQESA-N 0 0 198.266 0.229 20 30 ACEDRN CC1(C#N)CN(Cc2cn[nH]n2)C1 593980835 346843682 /nfs/dbraw/zinc/84/36/82/346843682.db2.gz ZCKZCDQDHXIWPL-UHFFFAOYSA-N 0 0 177.211 0.150 20 30 ACEDRN CCNC(=O)CCN1CC(C)(C#N)C1 593982327 346843695 /nfs/dbraw/zinc/84/36/95/346843695.db2.gz GISFSEJWRCZSIN-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CC1(C#N)CN(Cc2csnn2)C1 593980855 346843712 /nfs/dbraw/zinc/84/37/12/346843712.db2.gz ZLOSQZNWEMPOQK-UHFFFAOYSA-N 0 0 194.263 0.884 20 30 ACEDRN Cc1nnc(CN2CC(C)(C#N)C2)[nH]1 593980680 346843725 /nfs/dbraw/zinc/84/37/25/346843725.db2.gz MHZUEQFXMBVJGB-UHFFFAOYSA-N 0 0 191.238 0.459 20 30 ACEDRN CCC[C@@H](O)CN1CC(C)(C#N)C1 593980471 346843733 /nfs/dbraw/zinc/84/37/33/346843733.db2.gz JEZXOHFATULSEU-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN CC[C@H](C(=O)OC)N1CC(C)(C#N)C1 593980672 346843739 /nfs/dbraw/zinc/84/37/39/346843739.db2.gz LMQMEHONVXOAJL-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC1(C#N)CN(CC2(C)COC2)C1 593982547 346843764 /nfs/dbraw/zinc/84/37/64/346843764.db2.gz RGCRMINZFXNEBV-UHFFFAOYSA-N 0 0 180.251 0.868 20 30 ACEDRN CC1(C#N)CN(C[C@@H]2CCC(=O)N2)C1 593980723 346843773 /nfs/dbraw/zinc/84/37/73/346843773.db2.gz OEPVIGVKQQYONF-QMMMGPOBSA-N 0 0 193.250 0.110 20 30 ACEDRN C[C@H](O)CCCN1CC(C)(C#N)C1 593980810 346843800 /nfs/dbraw/zinc/84/38/00/346843800.db2.gz YNFIZGJDZPKUSS-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(C#N)CN(CCc2cn[nH]c2)C1 593980731 346843807 /nfs/dbraw/zinc/84/38/07/346843807.db2.gz PBQZTBJXSSQZMW-UHFFFAOYSA-N 0 0 190.250 0.798 20 30 ACEDRN CC1(C#N)CN(CCCO)C1 593982551 346843841 /nfs/dbraw/zinc/84/38/41/346843841.db2.gz RWSGNYBGHJSVOU-UHFFFAOYSA-N 0 0 154.213 0.214 20 30 ACEDRN CC[C@@H](C(=O)OC)N1CC(C)(C#N)C1 593980673 346843863 /nfs/dbraw/zinc/84/38/63/346843863.db2.gz LMQMEHONVXOAJL-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC1(C#N)CN(CCOCCC#N)C1 593980782 346843904 /nfs/dbraw/zinc/84/39/04/346843904.db2.gz VUHWVHLCLFOZHK-UHFFFAOYSA-N 0 0 193.250 0.762 20 30 ACEDRN Cn1nncc1CN1CC(C)(C#N)C1 593980748 346843916 /nfs/dbraw/zinc/84/39/16/346843916.db2.gz RJMGBNXNJVRJPM-UHFFFAOYSA-N 0 0 191.238 0.161 20 30 ACEDRN CC1(C#N)CN(Cc2c[nH]cn2)C1 593980473 346843920 /nfs/dbraw/zinc/84/39/20/346843920.db2.gz JIGVINWIWHLYLP-UHFFFAOYSA-N 0 0 176.223 0.755 20 30 ACEDRN CC1(C#N)CN(Cc2ncc[nH]2)C1 593982587 346843933 /nfs/dbraw/zinc/84/39/33/346843933.db2.gz WWLPOIVJOHVYLL-UHFFFAOYSA-N 0 0 176.223 0.755 20 30 ACEDRN CC(C)[C@H](O)CN1CC(C)(C#N)C1 593980487 346843938 /nfs/dbraw/zinc/84/39/38/346843938.db2.gz KUHZHCXYXMQDLY-SECBINFHSA-N 0 0 182.267 0.849 20 30 ACEDRN CN(C)C(=O)CCN1CC(C)(C#N)C1 593980757 346843949 /nfs/dbraw/zinc/84/39/49/346843949.db2.gz SDRCJKNZIGYZBW-UHFFFAOYSA-N 0 0 195.266 0.310 20 30 ACEDRN C=C[C@H](C(=O)OC)N1CC(C)(C#N)C1 593980467 346843953 /nfs/dbraw/zinc/84/39/53/346843953.db2.gz IUYWMYNASOOINY-MRVPVSSYSA-N 0 0 194.234 0.559 20 30 ACEDRN C[C@@H](O)CN1CC(C)(C#N)C1 593980758 346843955 /nfs/dbraw/zinc/84/39/55/346843955.db2.gz SGORAUTYKCQZQG-SSDOTTSWSA-N 0 0 154.213 0.213 20 30 ACEDRN C=C[C@@H](C(=O)OC)N1CC(C)(C#N)C1 593980468 346843976 /nfs/dbraw/zinc/84/39/76/346843976.db2.gz IUYWMYNASOOINY-QMMMGPOBSA-N 0 0 194.234 0.559 20 30 ACEDRN CCN(C)C(=O)CN1CC(C)(C#N)C1 593982580 346843978 /nfs/dbraw/zinc/84/39/78/346843978.db2.gz VDWYZOAZZASTAS-UHFFFAOYSA-N 0 0 195.266 0.310 20 30 ACEDRN COC(=O)CCN1CC(C)(C#N)C1 593983975 346843996 /nfs/dbraw/zinc/84/39/96/346843996.db2.gz MRRPHHIPGYCKAI-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@@H](O)CCCN1CC(C)(C#N)C1 593980809 346843998 /nfs/dbraw/zinc/84/39/98/346843998.db2.gz YNFIZGJDZPKUSS-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(C#N)CN(Cc2ncccn2)C1 593980856 346844001 /nfs/dbraw/zinc/84/40/01/346844001.db2.gz ZMTALCMZHHDEIE-UHFFFAOYSA-N 0 0 188.234 0.822 20 30 ACEDRN CCOC[C@H](O)CN1CC(C)(C#N)C1 593982448 346844003 /nfs/dbraw/zinc/84/40/03/346844003.db2.gz NAPZHQNSODDRRL-SECBINFHSA-N 0 0 198.266 0.229 20 30 ACEDRN Cc1noc(CN2CC(C)(C#N)C2)n1 593980684 346844009 /nfs/dbraw/zinc/84/40/09/346844009.db2.gz MMYMSSABHHHABT-UHFFFAOYSA-N 0 0 192.222 0.724 20 30 ACEDRN CC1(C#N)CN(C[C@@H]2COCCO2)C1 593980792 346844010 /nfs/dbraw/zinc/84/40/10/346844010.db2.gz XQJUEJAFAXWPHL-SECBINFHSA-N 0 0 196.250 0.247 20 30 ACEDRN CC1(C#N)CN(Cc2cc[nH]n2)C1 593980768 346844023 /nfs/dbraw/zinc/84/40/23/346844023.db2.gz SYMRQWMRUTZQOX-UHFFFAOYSA-N 0 0 176.223 0.755 20 30 ACEDRN CC1(C#N)CN(C[C@H]2COCCO2)C1 593980793 346844027 /nfs/dbraw/zinc/84/40/27/346844027.db2.gz XQJUEJAFAXWPHL-VIFPVBQESA-N 0 0 196.250 0.247 20 30 ACEDRN CNC(=O)CCCN1CC(C)(C#N)C1 593980781 346844030 /nfs/dbraw/zinc/84/40/30/346844030.db2.gz VQIIPYYSDXUBHS-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CCC[C@H](O)CN1CC(C)(C#N)C1 593980472 346844039 /nfs/dbraw/zinc/84/40/39/346844039.db2.gz JEZXOHFATULSEU-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(C#N)CN(CCCCCO)C1 593982592 346844043 /nfs/dbraw/zinc/84/40/43/346844043.db2.gz XMARYXIUDAPUDY-UHFFFAOYSA-N 0 0 182.267 0.994 20 30 ACEDRN CC[C@H](CC#N)NCC#CCOC 594006539 346844343 /nfs/dbraw/zinc/84/43/43/346844343.db2.gz FOROTAGWYQXDKW-SNVBAGLBSA-N 0 0 180.251 0.918 20 30 ACEDRN COc1ccc(C(=O)N[C@@H](C)C#N)o1 594002671 346844442 /nfs/dbraw/zinc/84/44/42/346844442.db2.gz VQEHBLMLDVPOCF-LURJTMIESA-N 0 0 194.190 0.930 20 30 ACEDRN CC[C@@H](CC#N)NCc1cn[nH]n1 594006840 346844450 /nfs/dbraw/zinc/84/44/50/346844450.db2.gz PDZMUSFWHWQLJS-ZETCQYMHSA-N 0 0 179.227 0.587 20 30 ACEDRN CN1C[C@H](N(C)CCC#N)CCC1=O 593992082 346844522 /nfs/dbraw/zinc/84/45/22/346844522.db2.gz LOPNNHDQQGSDSY-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN C=C[C@@H](N[C@@H](CC)CC#N)C(=O)OC 594006526 346844550 /nfs/dbraw/zinc/84/45/50/346844550.db2.gz DCZLQNVFNXOIRP-DTWKUNHWSA-N 0 0 196.250 0.996 20 30 ACEDRN C=C[C@H](N[C@@H](CC)CC#N)C(=O)OC 594006528 346844561 /nfs/dbraw/zinc/84/45/61/346844561.db2.gz DCZLQNVFNXOIRP-IUCAKERBSA-N 0 0 196.250 0.996 20 30 ACEDRN CN1C[C@@H](N(C)CCC#N)CCC1=O 593992083 346844651 /nfs/dbraw/zinc/84/46/51/346844651.db2.gz LOPNNHDQQGSDSY-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN C=C[C@@H](N[C@H](CC)CC#N)C(=O)OC 594006530 346844728 /nfs/dbraw/zinc/84/47/28/346844728.db2.gz DCZLQNVFNXOIRP-RKDXNWHRSA-N 0 0 196.250 0.996 20 30 ACEDRN CC[C@@H](CC#N)NCC#CCOC 594006538 346844786 /nfs/dbraw/zinc/84/47/86/346844786.db2.gz FOROTAGWYQXDKW-JTQLQIEISA-N 0 0 180.251 0.918 20 30 ACEDRN C=C[C@H](N[C@H](CC)CC#N)C(=O)OC 594006523 346844829 /nfs/dbraw/zinc/84/48/29/346844829.db2.gz DCZLQNVFNXOIRP-BDAKNGLRSA-N 0 0 196.250 0.996 20 30 ACEDRN CC[C@@H](CC#N)NCc1nnc(C)[nH]1 594008596 346844856 /nfs/dbraw/zinc/84/48/56/346844856.db2.gz SZGDUXIBLLLDFO-QMMMGPOBSA-N 0 0 193.254 0.895 20 30 ACEDRN CC[C@H](CC#N)NCc1nnc(C)[nH]1 594008595 346844869 /nfs/dbraw/zinc/84/48/69/346844869.db2.gz SZGDUXIBLLLDFO-MRVPVSSYSA-N 0 0 193.254 0.895 20 30 ACEDRN CC[C@H](CC#N)NCc1cn[nH]n1 594006839 346844896 /nfs/dbraw/zinc/84/48/96/346844896.db2.gz PDZMUSFWHWQLJS-SSDOTTSWSA-N 0 0 179.227 0.587 20 30 ACEDRN CC[C@@H](CC#N)NCC(=O)N1CCC1 594009335 346845086 /nfs/dbraw/zinc/84/50/86/346845086.db2.gz CUAQTCSBRYHFQO-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CC[C@H](CC#N)NCC(=O)N1CCC1 594009334 346845195 /nfs/dbraw/zinc/84/51/95/346845195.db2.gz CUAQTCSBRYHFQO-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN CCOCC(=O)N(C)[C@H](C#N)CC 594093672 346845598 /nfs/dbraw/zinc/84/55/98/346845598.db2.gz STALWQRCNZQJIW-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CC[C@H](C#N)N(C)C(=O)COC 594092768 346845607 /nfs/dbraw/zinc/84/56/07/346845607.db2.gz IMLJDRGZASAFNC-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CC[C@H](C#N)N(C)C(=O)[C@@H]1CCCO1 594085820 346845615 /nfs/dbraw/zinc/84/56/15/346845615.db2.gz LOHLNAXAELLAIQ-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@@H](C#N)N(C)C(=O)[C@@H]1CCCO1 594085822 346845651 /nfs/dbraw/zinc/84/56/51/346845651.db2.gz LOHLNAXAELLAIQ-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@@H](C#N)N(C)C(=O)COC 594092771 346845770 /nfs/dbraw/zinc/84/57/70/346845770.db2.gz IMLJDRGZASAFNC-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CC[C@@H](C#N)N(C)C(=O)C1(C)COC1 594086428 346845774 /nfs/dbraw/zinc/84/57/74/346845774.db2.gz VAPQKXFCVZVKEG-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](C#N)N(C)C(=O)[C@H]1CCCO1 594085821 346845806 /nfs/dbraw/zinc/84/58/06/346845806.db2.gz LOHLNAXAELLAIQ-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@H](C#N)N(C)C(=O)C1(C)COC1 594086427 346845865 /nfs/dbraw/zinc/84/58/65/346845865.db2.gz VAPQKXFCVZVKEG-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)N(C)C(=O)[C@H]1CCCO1 594085823 346845922 /nfs/dbraw/zinc/84/59/22/346845922.db2.gz LOHLNAXAELLAIQ-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN CCOCC(=O)N(C)[C@@H](C#N)CC 594093671 346845966 /nfs/dbraw/zinc/84/59/66/346845966.db2.gz STALWQRCNZQJIW-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(CC#N)C(=O)C(C)(C)CO 594249250 346846367 /nfs/dbraw/zinc/84/63/67/346846367.db2.gz ZRTMURRLILAQCM-UHFFFAOYSA-N 0 0 184.239 0.377 20 30 ACEDRN C=CCOCC(=O)N(C)[C@@H](C#N)CC 594095021 346846373 /nfs/dbraw/zinc/84/63/73/346846373.db2.gz RZTGOGFCDBSIFE-SECBINFHSA-N 0 0 196.250 0.950 20 30 ACEDRN C=CCOCC(=O)N(C)[C@H](C#N)CC 594095023 346846716 /nfs/dbraw/zinc/84/67/16/346846716.db2.gz RZTGOGFCDBSIFE-VIFPVBQESA-N 0 0 196.250 0.950 20 30 ACEDRN CC(C)(C#N)CNC(=O)C(C)(C)CO 594340881 346846962 /nfs/dbraw/zinc/84/69/62/346846962.db2.gz HCTMYKQZNRYIMB-UHFFFAOYSA-N 0 0 198.266 0.671 20 30 ACEDRN CCC(CC)(CO)C(=O)NCC#N 594257920 346846972 /nfs/dbraw/zinc/84/69/72/346846972.db2.gz SMAIGTPGXOHBJU-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC(C)(CO)C(=O)NCC1(C#N)CC1 594354251 346846974 /nfs/dbraw/zinc/84/69/74/346846974.db2.gz WOZKOIKBRVYURS-UHFFFAOYSA-N 0 0 196.250 0.425 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C(C)(C)CO 594287355 346846983 /nfs/dbraw/zinc/84/69/83/346846983.db2.gz YHBTWVJGDCQWED-ZETCQYMHSA-N 0 0 184.239 0.281 20 30 ACEDRN CC1(C#N)CN(C(=O)C(C)(C)CO)C1 594351895 346847006 /nfs/dbraw/zinc/84/70/06/346847006.db2.gz GCZMGHODTZKSLM-UHFFFAOYSA-N 0 0 196.250 0.377 20 30 ACEDRN CCC(CC)(CO)C(=O)N(C)CC#N 594255433 346847084 /nfs/dbraw/zinc/84/70/84/346847084.db2.gz CWQMHOISXXITNP-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN CCC(CC)(CO)C(=O)N[C@@H](C)C#N 594254942 346847114 /nfs/dbraw/zinc/84/71/14/346847114.db2.gz NIMWHQONDOEARJ-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](CO)CNC(=O)CCCCC#N 594331163 346847119 /nfs/dbraw/zinc/84/71/19/346847119.db2.gz VGZZHLIRGPTHJC-SECBINFHSA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@H](CO)CNC(=O)CCCCC#N 594331165 346847125 /nfs/dbraw/zinc/84/71/25/346847125.db2.gz VGZZHLIRGPTHJC-VIFPVBQESA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@H](C#N)CNC(=O)C(C)(C)CO 594287354 346847170 /nfs/dbraw/zinc/84/71/70/346847170.db2.gz YHBTWVJGDCQWED-SSDOTTSWSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C(C)(C)CO 594250017 346847193 /nfs/dbraw/zinc/84/71/93/346847193.db2.gz BCXMIFFYMPTLTO-QMMMGPOBSA-N 0 0 198.266 0.623 20 30 ACEDRN CC(C)(CO)C(=O)NCCCC#N 594338001 346847214 /nfs/dbraw/zinc/84/72/14/346847214.db2.gz WMAGFYIIADUDCG-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@H](CC#N)NC(=O)C(C)(C)CO 594339981 346847238 /nfs/dbraw/zinc/84/72/38/346847238.db2.gz FWNZTWJZPFDFKO-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN COc1ccc(C(=O)NCC#N)o1 594257637 346847251 /nfs/dbraw/zinc/84/72/51/346847251.db2.gz JHPYHVSIKIGGIO-UHFFFAOYSA-N 0 0 180.163 0.542 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NCC#CCO 594354678 346847314 /nfs/dbraw/zinc/84/73/14/346847314.db2.gz CDWANLCBIZEIPH-SNVBAGLBSA-N 0 0 194.234 0.038 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C(C)(C)CO 594339982 346847344 /nfs/dbraw/zinc/84/73/44/346847344.db2.gz FWNZTWJZPFDFKO-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN Cc1c[nH]c(NC(=O)CC#N)n1 594312902 346847383 /nfs/dbraw/zinc/84/73/83/346847383.db2.gz VVHHGNSFFDRRJJ-UHFFFAOYSA-N 0 0 164.168 0.570 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C(C)(C)CO 594250016 346847419 /nfs/dbraw/zinc/84/74/19/346847419.db2.gz BCXMIFFYMPTLTO-MRVPVSSYSA-N 0 0 198.266 0.623 20 30 ACEDRN CC(C)(CO)C(=O)NCCCCC#N 594283129 346847453 /nfs/dbraw/zinc/84/74/53/346847453.db2.gz OZAAAYQJTRLEBN-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NCC#CCO 594354675 346847465 /nfs/dbraw/zinc/84/74/65/346847465.db2.gz CDWANLCBIZEIPH-JTQLQIEISA-N 0 0 194.234 0.038 20 30 ACEDRN C[C@@H](O)CN(C(=O)CC#N)C1CC1 594414426 346847755 /nfs/dbraw/zinc/84/77/55/346847755.db2.gz KDJFONMMZJKRKO-SSDOTTSWSA-N 0 0 182.223 0.272 20 30 ACEDRN C[C@H](O)CN(C(=O)CC#N)C1CC1 594414427 346847780 /nfs/dbraw/zinc/84/77/80/346847780.db2.gz KDJFONMMZJKRKO-ZETCQYMHSA-N 0 0 182.223 0.272 20 30 ACEDRN CC[C@@H](O)CNC(=O)CCCCC#N 594421096 346847783 /nfs/dbraw/zinc/84/77/83/346847783.db2.gz MVOPJPPWKFVOOK-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN CCN(C(=O)CC#N)c1cnn(C)c1 594403500 346847956 /nfs/dbraw/zinc/84/79/56/346847956.db2.gz YHVZJGAKRAXIEX-UHFFFAOYSA-N 0 0 192.222 0.687 20 30 ACEDRN C[C@H](O)CN(C(=O)[C@@H](C)C#N)C1CC1 594415172 346848021 /nfs/dbraw/zinc/84/80/21/346848021.db2.gz OBINRYYFWDTPBN-YUMQZZPRSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@H](O)CN(C(=O)[C@H](C)C#N)C1CC1 594415171 346848119 /nfs/dbraw/zinc/84/81/19/346848119.db2.gz OBINRYYFWDTPBN-SFYZADRCSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@H](O)CNC(=O)CCCCC#N 594363232 346848163 /nfs/dbraw/zinc/84/81/63/346848163.db2.gz MVOPJPPWKFVOOK-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CC(C)(C#N)CC(=O)NCC#CCO 594354697 346848207 /nfs/dbraw/zinc/84/82/07/346848207.db2.gz FBFORJREAMNDHF-UHFFFAOYSA-N 0 0 194.234 0.038 20 30 ACEDRN C[C@@H](O)CN(C(=O)[C@H](C)C#N)C1CC1 594415169 346848250 /nfs/dbraw/zinc/84/82/50/346848250.db2.gz OBINRYYFWDTPBN-HTQZYQBOSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C[C@@H](C)O)C1CC1 594415170 346848366 /nfs/dbraw/zinc/84/83/66/346848366.db2.gz OBINRYYFWDTPBN-JGVFFNPUSA-N 0 0 196.250 0.518 20 30 ACEDRN CC(C)(CO)Nc1ccnc(C#N)n1 594543748 346848635 /nfs/dbraw/zinc/84/86/35/346848635.db2.gz MSUAPKBUNCGACK-UHFFFAOYSA-N 0 0 192.222 0.531 20 30 ACEDRN CN(CCC#N)c1cc(=O)n(C)cn1 594539285 346848838 /nfs/dbraw/zinc/84/88/38/346848838.db2.gz WHEZBINXRVWRNB-UHFFFAOYSA-N 0 0 192.222 0.130 20 30 ACEDRN C[C@H](C#N)CNc1ccnc(C#N)n1 594554699 346849440 /nfs/dbraw/zinc/84/94/40/346849440.db2.gz PYTKSYSMJUOOBR-SSDOTTSWSA-N 0 0 187.206 0.342 20 30 ACEDRN C[C@H](CC#N)Nc1ccnc(C#N)n1 594548103 346849527 /nfs/dbraw/zinc/84/95/27/346849527.db2.gz ALMPEICWNDEBAB-SSDOTTSWSA-N 0 0 187.206 0.484 20 30 ACEDRN C[C@H]1CCN1c1ccnc(C#N)n1 594545275 346849553 /nfs/dbraw/zinc/84/95/53/346849553.db2.gz LACXOXPYZWGMRB-ZETCQYMHSA-N 0 0 174.207 0.947 20 30 ACEDRN C[C@@H](C#N)CNc1ccnc(C#N)n1 594554700 346849587 /nfs/dbraw/zinc/84/95/87/346849587.db2.gz PYTKSYSMJUOOBR-ZETCQYMHSA-N 0 0 187.206 0.342 20 30 ACEDRN C[C@H](C#N)CNc1cc(=O)n(C)cn1 594554763 346849619 /nfs/dbraw/zinc/84/96/19/346849619.db2.gz WKDDBOFNIVOBHZ-SSDOTTSWSA-N 0 0 192.222 0.352 20 30 ACEDRN Cn1cnc(NCCCC#N)cc1=O 594570012 346849636 /nfs/dbraw/zinc/84/96/36/346849636.db2.gz BPBCRUMQIKIPBB-UHFFFAOYSA-N 0 0 192.222 0.496 20 30 ACEDRN C[C@@H]1CCN1c1ccnc(C#N)n1 594545264 346849640 /nfs/dbraw/zinc/84/96/40/346849640.db2.gz LACXOXPYZWGMRB-SSDOTTSWSA-N 0 0 174.207 0.947 20 30 ACEDRN C[C@@H](CC#N)Nc1ccnc(C#N)n1 594548110 346849647 /nfs/dbraw/zinc/84/96/47/346849647.db2.gz ALMPEICWNDEBAB-ZETCQYMHSA-N 0 0 187.206 0.484 20 30 ACEDRN C[C@@H](C#N)CNc1cc(=O)n(C)cn1 594554764 346849659 /nfs/dbraw/zinc/84/96/59/346849659.db2.gz WKDDBOFNIVOBHZ-ZETCQYMHSA-N 0 0 192.222 0.352 20 30 ACEDRN CC[C@@H](C#N)N(C)S(=O)(=O)CC 594579452 346849996 /nfs/dbraw/zinc/84/99/96/346849996.db2.gz LNPCONQVVVKVDO-ZETCQYMHSA-N 0 0 190.268 0.570 20 30 ACEDRN C=CCCSCCNC(N)=O 594688667 346850403 /nfs/dbraw/zinc/85/04/03/346850403.db2.gz XFHPUNYXSNTJQC-UHFFFAOYSA-N 0 0 174.269 0.964 20 30 ACEDRN N#CCCc1cn(CCF)nn1 594654276 346850553 /nfs/dbraw/zinc/85/05/53/346850553.db2.gz VLCCWNFEZCDDQZ-UHFFFAOYSA-N 0 0 168.175 0.704 20 30 ACEDRN N#CCNCc1cn(CC2CC2)nn1 594657151 346850599 /nfs/dbraw/zinc/85/05/99/346850599.db2.gz ONIVLJIEQGXMHI-UHFFFAOYSA-N 0 0 191.238 0.301 20 30 ACEDRN C=CCCn1cc(CNCC#N)nn1 594653078 346850683 /nfs/dbraw/zinc/85/06/83/346850683.db2.gz XWPKGJRQUUCVJF-UHFFFAOYSA-N 0 0 191.238 0.467 20 30 ACEDRN C[C@H](C#N)N(C1CC1)S(C)(=O)=O 594728524 346850959 /nfs/dbraw/zinc/85/09/59/346850959.db2.gz UPWYEOFBLMOMBJ-ZCFIWIBFSA-N 0 0 188.252 0.322 20 30 ACEDRN C=C1CCN(Cc2nncn2C)CC1 594733990 346851003 /nfs/dbraw/zinc/85/10/03/346851003.db2.gz VYSACQIXPNCWKE-UHFFFAOYSA-N 0 0 192.266 0.967 20 30 ACEDRN CCCCNC(=O)N1CC(C#N)C1 594777297 346851293 /nfs/dbraw/zinc/85/12/93/346851293.db2.gz YWLUJRFGNSMPOT-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN C[C@@H](C#N)N(C1CC1)S(C)(=O)=O 594728509 346851370 /nfs/dbraw/zinc/85/13/70/346851370.db2.gz UPWYEOFBLMOMBJ-LURJTMIESA-N 0 0 188.252 0.322 20 30 ACEDRN CC(=O)NCC1(C#N)CCC1 594783600 346851392 /nfs/dbraw/zinc/85/13/92/346851392.db2.gz RZTSJZKOIMTDTL-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN CN(CCC#N)C(=O)NCC(F)F 594733484 346851416 /nfs/dbraw/zinc/85/14/16/346851416.db2.gz WGWHQZKKPHGISK-UHFFFAOYSA-N 0 0 191.181 0.807 20 30 ACEDRN C=CCNC(=O)CN1CCC(=C)CC1 594739557 346851525 /nfs/dbraw/zinc/85/15/25/346851525.db2.gz VXSWSRJOEWTBEU-UHFFFAOYSA-N 0 0 194.278 0.941 20 30 ACEDRN C=C1CCN(Cc2nnnn2C)CC1 594754330 346851532 /nfs/dbraw/zinc/85/15/32/346851532.db2.gz KCIKCDIBVCXBKS-UHFFFAOYSA-N 0 0 193.254 0.362 20 30 ACEDRN CN(C)C(=O)NCC1(C#N)CCC1 594784059 346851538 /nfs/dbraw/zinc/85/15/38/346851538.db2.gz ZYHCNRUSJWLXGV-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN CC(=O)N(C1CC1)[C@H](C)C#N 594837093 346852056 /nfs/dbraw/zinc/85/20/56/346852056.db2.gz NJACOYPIJYGQTA-ZCFIWIBFSA-N 0 0 152.197 0.909 20 30 ACEDRN CC(=O)N(C1CC1)[C@@H](C)C#N 594837092 346852189 /nfs/dbraw/zinc/85/21/89/346852189.db2.gz NJACOYPIJYGQTA-LURJTMIESA-N 0 0 152.197 0.909 20 30 ACEDRN CCCC[C@H]1NC(=O)N(CC#N)C1=O 594900216 346853876 /nfs/dbraw/zinc/85/38/76/346853876.db2.gz QJOOTKPUFCRFNX-SSDOTTSWSA-N 0 0 195.222 0.621 20 30 ACEDRN CC(C)(O)Cn1cc(C#N)ccc1=O 594901349 346854277 /nfs/dbraw/zinc/85/42/77/346854277.db2.gz HQRGAOLQOJWKRU-UHFFFAOYSA-N 0 0 192.218 0.491 20 30 ACEDRN CCCC[C@@H]1NC(=O)N(CC#N)C1=O 594900217 346854292 /nfs/dbraw/zinc/85/42/92/346854292.db2.gz QJOOTKPUFCRFNX-ZETCQYMHSA-N 0 0 195.222 0.621 20 30 ACEDRN N#CCCSC[C@H]1CNC(=O)C1 594903962 346854581 /nfs/dbraw/zinc/85/45/81/346854581.db2.gz XCPNZMGBOPEKJQ-SSDOTTSWSA-N 0 0 184.264 0.769 20 30 ACEDRN C[C@H](O)[C@H]1CCCN1CC#N 595770839 346863683 /nfs/dbraw/zinc/86/36/83/346863683.db2.gz NUBKVUYEENMDGI-JGVFFNPUSA-N 0 0 154.213 0.355 20 30 ACEDRN N#CCCSC[C@@H]1CNC(=O)C1 594903963 346854681 /nfs/dbraw/zinc/85/46/81/346854681.db2.gz XCPNZMGBOPEKJQ-ZETCQYMHSA-N 0 0 184.264 0.769 20 30 ACEDRN N#CCCSCCc1cn[nH]n1 594903539 346854711 /nfs/dbraw/zinc/85/47/11/346854711.db2.gz GXDAKURSGRRKJX-UHFFFAOYSA-N 0 0 182.252 0.994 20 30 ACEDRN CC(CO)(CO)CSCCC#N 594903803 346854733 /nfs/dbraw/zinc/85/47/33/346854733.db2.gz SLFXMRZWBVBAQH-UHFFFAOYSA-N 0 0 189.280 0.624 20 30 ACEDRN Cc1nn(CCCC#N)c(=O)o1 594909600 346855180 /nfs/dbraw/zinc/85/51/80/346855180.db2.gz KQBXYBZJEIGTES-UHFFFAOYSA-N 0 0 167.168 0.449 20 30 ACEDRN N#CC1(CSCC(N)=O)CCC1 594904016 346855222 /nfs/dbraw/zinc/85/52/22/346855222.db2.gz ZLEUXYZQIAFEFR-UHFFFAOYSA-N 0 0 184.264 0.899 20 30 ACEDRN Cc1nn(CC2(C#N)CC2)c(=O)o1 594917598 346855223 /nfs/dbraw/zinc/85/52/23/346855223.db2.gz QTPYVSGAEGEIJC-UHFFFAOYSA-N 0 0 179.179 0.449 20 30 ACEDRN Cc1nn(CCOCCC#N)c(=O)o1 594917599 346855392 /nfs/dbraw/zinc/85/53/92/346855392.db2.gz QTWCLQKWNAITIZ-UHFFFAOYSA-N 0 0 197.194 0.075 20 30 ACEDRN N#CCCSCCOCCO 594904001 346855403 /nfs/dbraw/zinc/85/54/03/346855403.db2.gz ZAUPCAMRUBVNJL-UHFFFAOYSA-N 0 0 175.253 0.642 20 30 ACEDRN N#Cc1ccc(C[NH2+]C/C=C\CO)o1 594974974 346856001 /nfs/dbraw/zinc/85/60/01/346856001.db2.gz PFPHFNJXUGMXME-UPHRSURJSA-N 0 0 192.218 0.789 20 30 ACEDRN N#Cc1ccc(C[NH2+]C/C=C/CO)o1 594974973 346856130 /nfs/dbraw/zinc/85/61/30/346856130.db2.gz PFPHFNJXUGMXME-OWOJBTEDSA-N 0 0 192.218 0.789 20 30 ACEDRN Cn1cnc(CN(CC#N)C2CC2)c1 595301384 346857925 /nfs/dbraw/zinc/85/79/25/346857925.db2.gz JSQUDIMJGFJSMY-UHFFFAOYSA-N 0 0 190.250 0.908 20 30 ACEDRN CCN1CC[C@@H](N(C)CC#N)C1=O 595305704 346858157 /nfs/dbraw/zinc/85/81/57/346858157.db2.gz JGAXIWAGHDYZTJ-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN N#CCN(C[C@H]1CNC(=O)C1)C1CC1 595301741 346858246 /nfs/dbraw/zinc/85/82/46/346858246.db2.gz ODBFXXLVXPUWDX-MRVPVSSYSA-N 0 0 193.250 0.110 20 30 ACEDRN N#CCN(C[C@@H]1CNC(=O)C1)C1CC1 595301742 346858331 /nfs/dbraw/zinc/85/83/31/346858331.db2.gz ODBFXXLVXPUWDX-QMMMGPOBSA-N 0 0 193.250 0.110 20 30 ACEDRN CCN([C@@H](C)C#N)S(C)(=O)=O 595356405 346858727 /nfs/dbraw/zinc/85/87/27/346858727.db2.gz MCCSVRJYKJORKP-LURJTMIESA-N 0 0 176.241 0.180 20 30 ACEDRN CCN1CC[C@H](N(C)CCC#N)C1=O 595344057 346858812 /nfs/dbraw/zinc/85/88/12/346858812.db2.gz KBMKVZLOQSJMOO-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CCN1CC[C@@H](N(C)CCC#N)C1=O 595344056 346859100 /nfs/dbraw/zinc/85/91/00/346859100.db2.gz KBMKVZLOQSJMOO-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CCN([C@H](C)C#N)S(C)(=O)=O 595356406 346859113 /nfs/dbraw/zinc/85/91/13/346859113.db2.gz MCCSVRJYKJORKP-ZCFIWIBFSA-N 0 0 176.241 0.180 20 30 ACEDRN CCN([C@H](C)C#N)S(=O)(=O)CC 595358803 346859248 /nfs/dbraw/zinc/85/92/48/346859248.db2.gz XOAGDLLFZKNIHM-SSDOTTSWSA-N 0 0 190.268 0.570 20 30 ACEDRN CCN([C@@H](C)C#N)S(=O)(=O)CC 595358804 346859371 /nfs/dbraw/zinc/85/93/71/346859371.db2.gz XOAGDLLFZKNIHM-ZETCQYMHSA-N 0 0 190.268 0.570 20 30 ACEDRN Cn1cnc(CN2CC(C)(C#N)C2)c1 595465962 346859726 /nfs/dbraw/zinc/85/97/26/346859726.db2.gz HHRHEEKVQJCXLL-UHFFFAOYSA-N 0 0 190.250 0.766 20 30 ACEDRN CC1(C#N)CN(Cc2cn[nH]c2)C1 595467969 346859741 /nfs/dbraw/zinc/85/97/41/346859741.db2.gz VQTKCDVKGIBJCA-UHFFFAOYSA-N 0 0 176.223 0.755 20 30 ACEDRN CC1(C#N)CN(CCc2cn[nH]n2)C1 595468439 346859776 /nfs/dbraw/zinc/85/97/76/346859776.db2.gz ZIYBOMVLZOSUOR-UHFFFAOYSA-N 0 0 191.238 0.193 20 30 ACEDRN N#CCN(C1CC1)C1(CO)CCC1 595534220 346860685 /nfs/dbraw/zinc/86/06/85/346860685.db2.gz REROYGOLUJYSBN-UHFFFAOYSA-N 0 0 180.251 0.889 20 30 ACEDRN N#CCN(CCOCCO)C1CCC1 595600193 346860853 /nfs/dbraw/zinc/86/08/53/346860853.db2.gz NQNNUXJHDWHRON-UHFFFAOYSA-N 0 0 198.266 0.373 20 30 ACEDRN N#CCN1c2ccccc2C[C@@H]1CO 595659273 346860870 /nfs/dbraw/zinc/86/08/70/346860870.db2.gz ZQMSCFQVXCLMDK-SNVBAGLBSA-N 0 0 188.230 0.934 20 30 ACEDRN CO[C@H](C)CNC(=O)NCCCC#N 595579657 346861091 /nfs/dbraw/zinc/86/10/91/346861091.db2.gz LRBXTIRTJKUHQY-MRVPVSSYSA-N 0 0 199.254 0.624 20 30 ACEDRN N#CCN1c2ccccc2C[C@H]1CO 595659269 346861096 /nfs/dbraw/zinc/86/10/96/346861096.db2.gz ZQMSCFQVXCLMDK-JTQLQIEISA-N 0 0 188.230 0.934 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCCC#N 595580744 346861148 /nfs/dbraw/zinc/86/11/48/346861148.db2.gz RORAVDKXLRLKNE-MRVPVSSYSA-N 0 0 197.238 0.136 20 30 ACEDRN CO[C@@H](C)CNC(=O)NCCCC#N 595579660 346861412 /nfs/dbraw/zinc/86/14/12/346861412.db2.gz LRBXTIRTJKUHQY-QMMMGPOBSA-N 0 0 199.254 0.624 20 30 ACEDRN C[C@@H](CO)[C@H]1CCCCN1CC#N 595670654 346861896 /nfs/dbraw/zinc/86/18/96/346861896.db2.gz HQKCZOILJCQXPK-VHSXEESVSA-N 0 0 182.267 0.993 20 30 ACEDRN N#CCN1C[C@H]2CC[C@@H](O)C[C@H]2C1 595633072 346861451 /nfs/dbraw/zinc/86/14/51/346861451.db2.gz LBSNTSKFVKBVBU-KXUCPTDWSA-N 0 0 180.251 0.603 20 30 ACEDRN COC[C@@H](O)CN(C1CC1)[C@H](C)C#N 595709057 346861837 /nfs/dbraw/zinc/86/18/37/346861837.db2.gz CBTHZQYGQJDRAE-SCZZXKLOSA-N 0 0 198.266 0.370 20 30 ACEDRN C[C@H](CO)[C@H]1CCCCN1CC#N 595670652 346861924 /nfs/dbraw/zinc/86/19/24/346861924.db2.gz HQKCZOILJCQXPK-NXEZZACHSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@H]1CCCN(CC#N)[C@H]1CCO 595691434 346861956 /nfs/dbraw/zinc/86/19/56/346861956.db2.gz AZUREYXIIRLRAZ-UWVGGRQHSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@@H](CO)[C@@H]1CCCCN1CC#N 595670653 346862046 /nfs/dbraw/zinc/86/20/46/346862046.db2.gz HQKCZOILJCQXPK-UWVGGRQHSA-N 0 0 182.267 0.993 20 30 ACEDRN COC[C@H](O)CN(C1CC1)[C@@H](C)C#N 595709058 346862082 /nfs/dbraw/zinc/86/20/82/346862082.db2.gz CBTHZQYGQJDRAE-WCBMZHEXSA-N 0 0 198.266 0.370 20 30 ACEDRN COC[C@H](O)CN(C1CC1)[C@H](C)C#N 595709056 346862155 /nfs/dbraw/zinc/86/21/55/346862155.db2.gz CBTHZQYGQJDRAE-PSASIEDQSA-N 0 0 198.266 0.370 20 30 ACEDRN C[C@H](CO)[C@@H]1CCCCN1CC#N 595670655 346862180 /nfs/dbraw/zinc/86/21/80/346862180.db2.gz HQKCZOILJCQXPK-ZJUUUORDSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@@H]1CCCN(CC#N)[C@H]1CCO 595691436 346862196 /nfs/dbraw/zinc/86/21/96/346862196.db2.gz AZUREYXIIRLRAZ-ZJUUUORDSA-N 0 0 182.267 0.993 20 30 ACEDRN C[C@H]1CCCN(CC#N)[C@@H]1CCO 595691435 346862357 /nfs/dbraw/zinc/86/23/57/346862357.db2.gz AZUREYXIIRLRAZ-VHSXEESVSA-N 0 0 182.267 0.993 20 30 ACEDRN COC[C@@H](O)CN(C1CC1)[C@@H](C)C#N 595709059 346862523 /nfs/dbraw/zinc/86/25/23/346862523.db2.gz CBTHZQYGQJDRAE-WPRPVWTQSA-N 0 0 198.266 0.370 20 30 ACEDRN C[C@@H](CO)CN(C1CC1)[C@H](C)C#N 595711910 346863043 /nfs/dbraw/zinc/86/30/43/346863043.db2.gz DAWBXUSCONYEBT-RKDXNWHRSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@@H](C#N)N(C[C@@H](C)CO)C1CC1 595711907 346863057 /nfs/dbraw/zinc/86/30/57/346863057.db2.gz DAWBXUSCONYEBT-BDAKNGLRSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@H](CO)CN(C1CC1)[C@H](C)C#N 595711908 346863074 /nfs/dbraw/zinc/86/30/74/346863074.db2.gz DAWBXUSCONYEBT-DTWKUNHWSA-N 0 0 182.267 0.991 20 30 ACEDRN C[C@H](CO)CN(C1CC1)[C@@H](C)C#N 595711909 346863085 /nfs/dbraw/zinc/86/30/85/346863085.db2.gz DAWBXUSCONYEBT-IUCAKERBSA-N 0 0 182.267 0.991 20 30 ACEDRN CN(CCCC#N)Cc1cn(C)nn1 595759294 346863275 /nfs/dbraw/zinc/86/32/75/346863275.db2.gz LRISFWBJHLJQRE-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN C[C@@H](O)[C@H]1CCCN1CC#N 595770838 346863881 /nfs/dbraw/zinc/86/38/81/346863881.db2.gz NUBKVUYEENMDGI-HTQZYQBOSA-N 0 0 154.213 0.355 20 30 ACEDRN CCN(CC(=O)N1CCC1)[C@H](C)C#N 595812457 346864911 /nfs/dbraw/zinc/86/49/11/346864911.db2.gz LFQMOKFYASYJSZ-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CCN(CC(=O)N1CCC1)[C@@H](C)C#N 595812458 346864923 /nfs/dbraw/zinc/86/49/23/346864923.db2.gz LFQMOKFYASYJSZ-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CCN(CC(=O)NC1CC1)[C@@H](C)C#N 595816932 346865453 /nfs/dbraw/zinc/86/54/53/346865453.db2.gz ZLPPTEGQAWQORY-QMMMGPOBSA-N 0 0 195.266 0.499 20 30 ACEDRN CCN(Cc1nncn1C)[C@H](C)C#N 595818706 346865492 /nfs/dbraw/zinc/86/54/92/346865492.db2.gz XKJHBGKDCVUDSY-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN CCN(CC(=O)NC1CC1)[C@H](C)C#N 595816931 346865494 /nfs/dbraw/zinc/86/54/94/346865494.db2.gz ZLPPTEGQAWQORY-MRVPVSSYSA-N 0 0 195.266 0.499 20 30 ACEDRN CCCNC(=O)CN(CC)[C@@H](C)C#N 595816492 346865500 /nfs/dbraw/zinc/86/55/00/346865500.db2.gz XPIHWBLWRFOIOB-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CCCNC(=O)CN(CC)[C@H](C)C#N 595816490 346865531 /nfs/dbraw/zinc/86/55/31/346865531.db2.gz XPIHWBLWRFOIOB-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CCN(Cc1nncn1C)[C@@H](C)C#N 595818707 346865582 /nfs/dbraw/zinc/86/55/82/346865582.db2.gz XKJHBGKDCVUDSY-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN CCN(CC[C@H](C)O)[C@@H](C)C#N 595820470 346865946 /nfs/dbraw/zinc/86/59/46/346865946.db2.gz LNSCTHMSZGKKIW-IUCAKERBSA-N 0 0 170.256 0.991 20 30 ACEDRN CCN(CC[C@@H](C)O)[C@@H](C)C#N 595820467 346866100 /nfs/dbraw/zinc/86/61/00/346866100.db2.gz LNSCTHMSZGKKIW-DTWKUNHWSA-N 0 0 170.256 0.991 20 30 ACEDRN CCN(Cc1nnc(C)[nH]1)[C@@H](C)C#N 595821725 346866131 /nfs/dbraw/zinc/86/61/31/346866131.db2.gz ZQMZUQXHOQANIB-ZETCQYMHSA-N 0 0 193.254 0.847 20 30 ACEDRN CCN(Cc1nnc(C)[nH]1)[C@H](C)C#N 595821724 346866202 /nfs/dbraw/zinc/86/62/02/346866202.db2.gz ZQMZUQXHOQANIB-SSDOTTSWSA-N 0 0 193.254 0.847 20 30 ACEDRN CCN(CC[C@@H](C)O)[C@H](C)C#N 595820479 346866423 /nfs/dbraw/zinc/86/64/23/346866423.db2.gz LNSCTHMSZGKKIW-RKDXNWHRSA-N 0 0 170.256 0.991 20 30 ACEDRN C=C[C@H](CO)N[C@H](C(=O)OC)C1CC1 595864226 346869759 /nfs/dbraw/zinc/86/97/59/346869759.db2.gz WCQWBBOAQZKYSQ-BDAKNGLRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC[C@@H](C#N)CCC#N 595863259 346869792 /nfs/dbraw/zinc/86/97/92/346869792.db2.gz APFFDSUFXVYWHZ-NXEZZACHSA-N 0 0 193.250 0.566 20 30 ACEDRN C=C[C@H](CO)NCC1(C#N)CC1 595863899 346869811 /nfs/dbraw/zinc/86/98/11/346869811.db2.gz KKKUVYBZPJEPPH-MRVPVSSYSA-N 0 0 166.224 0.427 20 30 ACEDRN C[C@H]1CN(CCC#N)C[C@]1(C)CO 595875500 346869910 /nfs/dbraw/zinc/86/99/10/346869910.db2.gz QBVMMIPCYNSVDH-VHSXEESVSA-N 0 0 182.267 0.850 20 30 ACEDRN C[C@H]1CN(CCC#N)C[C@@]1(C)CO 595875499 346870092 /nfs/dbraw/zinc/87/00/92/346870092.db2.gz QBVMMIPCYNSVDH-UWVGGRQHSA-N 0 0 182.267 0.850 20 30 ACEDRN C=C[C@H](CO)NC[C@H](C#N)CCC#N 595863260 346870111 /nfs/dbraw/zinc/87/01/11/346870111.db2.gz APFFDSUFXVYWHZ-VHSXEESVSA-N 0 0 193.250 0.566 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)C(=O)OCC 595863218 346870166 /nfs/dbraw/zinc/87/01/66/346870166.db2.gz ABFOWGIRSOECEE-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C(=O)OC)C1CC1 595864227 346870170 /nfs/dbraw/zinc/87/01/70/346870170.db2.gz WCQWBBOAQZKYSQ-RKDXNWHRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NCCC#N 595863723 346870270 /nfs/dbraw/zinc/87/02/70/346870270.db2.gz IQNSAVNKRZNTDV-SSDOTTSWSA-N 0 0 140.186 0.037 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)C(=O)OCC 595863217 346870289 /nfs/dbraw/zinc/87/02/89/346870289.db2.gz ABFOWGIRSOECEE-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](CO)N[C@H](CC)C(=O)OC 595864331 346870329 /nfs/dbraw/zinc/87/03/29/346870329.db2.gz YGQCOFMOJUWZAU-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C[C@@H]1CN(CCC#N)C[C@@]1(C)CO 595875501 346870333 /nfs/dbraw/zinc/87/03/33/346870333.db2.gz QBVMMIPCYNSVDH-ZJUUUORDSA-N 0 0 182.267 0.850 20 30 ACEDRN C[C@@H]1CN(CCC#N)C[C@]1(C)CO 595875498 346870353 /nfs/dbraw/zinc/87/03/53/346870353.db2.gz QBVMMIPCYNSVDH-NXEZZACHSA-N 0 0 182.267 0.850 20 30 ACEDRN C=C[C@H](CO)N[C@@H](CC)C(=O)OC 595864332 346870364 /nfs/dbraw/zinc/87/03/64/346870364.db2.gz YGQCOFMOJUWZAU-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN N#CCCCn1cncc(F)c1=O 596020417 346871760 /nfs/dbraw/zinc/87/17/60/346871760.db2.gz JSDVQNKMZHQXPC-UHFFFAOYSA-N 0 0 181.170 0.686 20 30 ACEDRN Cc1ccc(C#N)nc1N(C)CCO 596050326 346872235 /nfs/dbraw/zinc/87/22/35/346872235.db2.gz FSMLJMODXWZTTB-UHFFFAOYSA-N 0 0 191.234 0.690 20 30 ACEDRN N#CCCNCCOCCF 596070496 346872263 /nfs/dbraw/zinc/87/22/63/346872263.db2.gz PPMIFPMKGFOIIK-UHFFFAOYSA-N 0 0 160.192 0.476 20 30 ACEDRN Cn1ncc(C#N)c1N1CCCC1 596052301 346872317 /nfs/dbraw/zinc/87/23/17/346872317.db2.gz WLODMMSYXWRVMV-UHFFFAOYSA-N 0 0 176.223 0.892 20 30 ACEDRN COCCNc1c(C#N)cnn1C 596049002 346872347 /nfs/dbraw/zinc/87/23/47/346872347.db2.gz GZCMWDJPNBICIQ-UHFFFAOYSA-N 0 0 180.211 0.350 20 30 ACEDRN COC(=O)[C@H]1C[C@H](NCCC#N)C1 596066950 346872377 /nfs/dbraw/zinc/87/23/77/346872377.db2.gz IBNMFWJRLGBCOY-ZKCHVHJHSA-N 0 0 182.223 0.441 20 30 ACEDRN Cn1ncc(C#N)c1NCCCO 596051960 346872444 /nfs/dbraw/zinc/87/24/44/346872444.db2.gz UWAVXLUSHIIKBT-UHFFFAOYSA-N 0 0 180.211 0.086 20 30 ACEDRN Cn1ncc(C#N)c1N1CCOCC1 596051401 346872504 /nfs/dbraw/zinc/87/25/04/346872504.db2.gz QYQOJLSXGIZNGE-UHFFFAOYSA-N 0 0 192.222 0.128 20 30 ACEDRN C[C@@H](O)CNc1c(C#N)cnn1C 596056143 346872516 /nfs/dbraw/zinc/87/25/16/346872516.db2.gz RQLBJEHWMGZXRY-ZCFIWIBFSA-N 0 0 180.211 0.084 20 30 ACEDRN COCCCNc1c(C#N)cnn1C 596051303 346872531 /nfs/dbraw/zinc/87/25/31/346872531.db2.gz PBDYRQNKUUWLIV-UHFFFAOYSA-N 0 0 194.238 0.740 20 30 ACEDRN C[C@H](CC#N)NCc1ncccn1 596045233 346872542 /nfs/dbraw/zinc/87/25/42/346872542.db2.gz JOAFZMVXEVFJCF-MRVPVSSYSA-N 0 0 176.223 0.868 20 30 ACEDRN CC[C@@H](O)CN1CC(C#N)C1 596037260 346872611 /nfs/dbraw/zinc/87/26/11/346872611.db2.gz GUJSRIDRIWRDPW-MRVPVSSYSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@@H](CC#N)NCc1ncccn1 596045236 346872687 /nfs/dbraw/zinc/87/26/87/346872687.db2.gz JOAFZMVXEVFJCF-QMMMGPOBSA-N 0 0 176.223 0.868 20 30 ACEDRN CCNc1c(C#N)cnn1C 596056419 346872700 /nfs/dbraw/zinc/87/27/00/346872700.db2.gz ZIAJVKTVCGTRCT-UHFFFAOYSA-N 0 0 150.185 0.724 20 30 ACEDRN C[C@H](O)CNc1c(C#N)cnn1C 596056142 346872736 /nfs/dbraw/zinc/87/27/36/346872736.db2.gz RQLBJEHWMGZXRY-LURJTMIESA-N 0 0 180.211 0.084 20 30 ACEDRN Cc1ccc(C#N)nc1N1CC(O)C1 596103744 346873012 /nfs/dbraw/zinc/87/30/12/346873012.db2.gz FHGVSJCRXYJFHV-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN C[C@H](C#N)CNc1c(C#N)cnn1C 596140045 346872942 /nfs/dbraw/zinc/87/29/42/346872942.db2.gz BUGTVBFFXGBTKK-SSDOTTSWSA-N 0 0 189.222 0.863 20 30 ACEDRN C[C@H](CO)Nc1c(C#N)cnn1C 596071877 346873003 /nfs/dbraw/zinc/87/30/03/346873003.db2.gz UTEMWLPKVJDBLI-ZCFIWIBFSA-N 0 0 180.211 0.084 20 30 ACEDRN C[C@@H](O)CN(C)c1c(C#N)cnn1C 596092478 346873228 /nfs/dbraw/zinc/87/32/28/346873228.db2.gz WEAUKJSJBXDCNE-SSDOTTSWSA-N 0 0 194.238 0.109 20 30 ACEDRN C[C@@H](C#N)CNc1c(C#N)cnn1C 596140048 346873036 /nfs/dbraw/zinc/87/30/36/346873036.db2.gz BUGTVBFFXGBTKK-ZETCQYMHSA-N 0 0 189.222 0.863 20 30 ACEDRN CCOCCNc1c(C#N)cnn1C 596081844 346873041 /nfs/dbraw/zinc/87/30/41/346873041.db2.gz AQWJEUGTWJOPQR-UHFFFAOYSA-N 0 0 194.238 0.740 20 30 ACEDRN CC[C@H](CO)Nc1c(C#N)cnn1C 596184396 346873070 /nfs/dbraw/zinc/87/30/70/346873070.db2.gz GJLZCPRHQREFII-MRVPVSSYSA-N 0 0 194.238 0.475 20 30 ACEDRN COCCN(C)c1c(C#N)cnn1C 596084077 346873180 /nfs/dbraw/zinc/87/31/80/346873180.db2.gz GXOJLXVRXQVOBA-UHFFFAOYSA-N 0 0 194.238 0.374 20 30 ACEDRN CO[C@H](C)CNc1c(C#N)cnn1C 596203252 346873355 /nfs/dbraw/zinc/87/33/55/346873355.db2.gz CZXXAISPHNPKBT-SSDOTTSWSA-N 0 0 194.238 0.739 20 30 ACEDRN C[C@H](CO)CNc1c(C#N)cnn1C 596090506 346873371 /nfs/dbraw/zinc/87/33/71/346873371.db2.gz WOCRWOCCCANMTD-ZETCQYMHSA-N 0 0 194.238 0.332 20 30 ACEDRN CO[C@@H](C)CNc1c(C#N)cnn1C 596203253 346873377 /nfs/dbraw/zinc/87/33/77/346873377.db2.gz CZXXAISPHNPKBT-ZETCQYMHSA-N 0 0 194.238 0.739 20 30 ACEDRN C[C@@H](CCO)Nc1c(C#N)cnn1C 596137221 346873425 /nfs/dbraw/zinc/87/34/25/346873425.db2.gz XVMUOVJXEYKCCZ-ZETCQYMHSA-N 0 0 194.238 0.475 20 30 ACEDRN N#Cc1cnnc(N2CCCCO2)c1 596204556 346873438 /nfs/dbraw/zinc/87/34/38/346873438.db2.gz RRUAINWIRDZTAQ-UHFFFAOYSA-N 0 0 190.206 0.880 20 30 ACEDRN Cn1ncc(C#N)c1N[C@@H]1CCOC1 596173014 346873440 /nfs/dbraw/zinc/87/34/40/346873440.db2.gz OPGZDWYMSPXCGE-MRVPVSSYSA-N 0 0 192.222 0.493 20 30 ACEDRN Cn1ncc(C#N)c1N[C@H]1CCOC1 596173015 346873455 /nfs/dbraw/zinc/87/34/55/346873455.db2.gz OPGZDWYMSPXCGE-QMMMGPOBSA-N 0 0 192.222 0.493 20 30 ACEDRN Cn1ncc(C#N)c1NCCCCO 596214206 346873470 /nfs/dbraw/zinc/87/34/70/346873470.db2.gz PDYYDDKEBSLTJR-UHFFFAOYSA-N 0 0 194.238 0.476 20 30 ACEDRN Cn1ncnc1N1CC[C@@](F)(C#N)C1 596204625 346873485 /nfs/dbraw/zinc/87/34/85/346873485.db2.gz SSBQMOHONHEMBT-MRVPVSSYSA-N 0 0 195.201 0.257 20 30 ACEDRN Cn1ncnc1N1CC[C@](F)(C#N)C1 596204634 346873493 /nfs/dbraw/zinc/87/34/93/346873493.db2.gz SSBQMOHONHEMBT-QMMMGPOBSA-N 0 0 195.201 0.257 20 30 ACEDRN C[C@H](CCO)Nc1c(C#N)cnn1C 596137220 346873496 /nfs/dbraw/zinc/87/34/96/346873496.db2.gz XVMUOVJXEYKCCZ-SSDOTTSWSA-N 0 0 194.238 0.475 20 30 ACEDRN C[C@H](O)CN(C)c1c(C#N)cnn1C 596092479 346873499 /nfs/dbraw/zinc/87/34/99/346873499.db2.gz WEAUKJSJBXDCNE-ZETCQYMHSA-N 0 0 194.238 0.109 20 30 ACEDRN N#Cc1cnnc(N2CC(F)C2)c1 596191349 346873513 /nfs/dbraw/zinc/87/35/13/346873513.db2.gz PSYLNIQEMRPWPI-UHFFFAOYSA-N 0 0 178.170 0.506 20 30 ACEDRN C[C@H](O)CCNc1c(C#N)cnn1C 596130409 346873517 /nfs/dbraw/zinc/87/35/17/346873517.db2.gz XJJFNCYUMBLBEV-ZETCQYMHSA-N 0 0 194.238 0.475 20 30 ACEDRN C[C@@H](CO)Nc1c(C#N)cnn1C 596071876 346873519 /nfs/dbraw/zinc/87/35/19/346873519.db2.gz UTEMWLPKVJDBLI-LURJTMIESA-N 0 0 180.211 0.084 20 30 ACEDRN C[C@@H](CO)CNc1c(C#N)cnn1C 596090505 346873523 /nfs/dbraw/zinc/87/35/23/346873523.db2.gz WOCRWOCCCANMTD-SSDOTTSWSA-N 0 0 194.238 0.332 20 30 ACEDRN Cn1ncc(C#N)c1NCC(C)(C)O 596110215 346873529 /nfs/dbraw/zinc/87/35/29/346873529.db2.gz KGHCMDPBLYEOQH-UHFFFAOYSA-N 0 0 194.238 0.475 20 30 ACEDRN CC1(C#N)CN(c2cc(C#N)cnn2)C1 596219368 346873761 /nfs/dbraw/zinc/87/37/61/346873761.db2.gz QVDDCBLAHZDPOG-UHFFFAOYSA-N 0 0 199.217 0.698 20 30 ACEDRN Cc1ccc(N2CC(C#N)C2)nn1 596239811 346873912 /nfs/dbraw/zinc/87/39/12/346873912.db2.gz KRGJHWXGNQFTQT-UHFFFAOYSA-N 0 0 174.207 0.745 20 30 ACEDRN Cc1nnnn1CC1(CC#N)CC1 596265251 346874402 /nfs/dbraw/zinc/87/44/02/346874402.db2.gz IGOQAKRCDRJHPG-UHFFFAOYSA-N 0 0 177.211 0.675 20 30 ACEDRN CC[C@H](O)CNc1c(C#N)cnn1C 596240715 346874069 /nfs/dbraw/zinc/87/40/69/346874069.db2.gz FTTUYPFVEXBRQH-QMMMGPOBSA-N 0 0 194.238 0.475 20 30 ACEDRN CC1(C#N)CN(c2cnccn2)C1 596218534 346874077 /nfs/dbraw/zinc/87/40/77/346874077.db2.gz DSBXTHPQGSNPDN-UHFFFAOYSA-N 0 0 174.207 0.826 20 30 ACEDRN CC[C@@H](CO)Nc1c(C#N)cnn1C 596220992 346874085 /nfs/dbraw/zinc/87/40/85/346874085.db2.gz GJLZCPRHQREFII-QMMMGPOBSA-N 0 0 194.238 0.475 20 30 ACEDRN Cc1cnc(N2CC(C#N)C2)nc1 596240609 346874091 /nfs/dbraw/zinc/87/40/91/346874091.db2.gz XZPXYVLBFZPBIK-UHFFFAOYSA-N 0 0 174.207 0.745 20 30 ACEDRN N#Cc1cnnc(N2CC(C#N)C2)c1 596240234 346874123 /nfs/dbraw/zinc/87/41/23/346874123.db2.gz UWXGUHYMJIELJT-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN N#Cc1cc(N[C@H]2C[C@@H](O)C2)ncn1 596262389 346874443 /nfs/dbraw/zinc/87/44/43/346874443.db2.gz SSVHAKUQDDSWKI-WRXNHJIOSA-N 0 0 190.206 0.283 20 30 ACEDRN Cc1nn(CC[C@@H](C)O)c(N)c1C#N 596260886 346874459 /nfs/dbraw/zinc/87/44/59/346874459.db2.gz ONDDZGKBJXOUIW-ZCFIWIBFSA-N 0 0 194.238 0.416 20 30 ACEDRN Cc1nn(CC[C@H](C)O)c(N)c1C#N 596260885 346874466 /nfs/dbraw/zinc/87/44/66/346874466.db2.gz ONDDZGKBJXOUIW-LURJTMIESA-N 0 0 194.238 0.416 20 30 ACEDRN Cn1ncc(C#N)c1N[C@H]1C[C@@H](O)C1 596261730 346874472 /nfs/dbraw/zinc/87/44/72/346874472.db2.gz ICKYEXNFZWELDT-OCAPTIKFSA-N 0 0 192.222 0.227 20 30 ACEDRN N#Cc1ccn(CC(F)F)c(=O)c1 596329445 346874760 /nfs/dbraw/zinc/87/47/60/346874760.db2.gz LVWNZIGTDZAOTB-UHFFFAOYSA-N 0 0 184.145 0.985 20 30 ACEDRN CCOCCn1ccc(C#N)cc1=O 596329610 346874864 /nfs/dbraw/zinc/87/48/64/346874864.db2.gz NIHUJYRCAUTYFR-UHFFFAOYSA-N 0 0 192.218 0.756 20 30 ACEDRN COCCCn1ccc(C#N)cc1=O 596330372 346874950 /nfs/dbraw/zinc/87/49/50/346874950.db2.gz PDRRDSCIMGDPNP-UHFFFAOYSA-N 0 0 192.218 0.756 20 30 ACEDRN CO[C@H](C)Cn1ccc(C#N)cc1=O 596326995 346874953 /nfs/dbraw/zinc/87/49/53/346874953.db2.gz CZLBISFTFHBILM-MRVPVSSYSA-N 0 0 192.218 0.755 20 30 ACEDRN C[C@@H](O)CCn1ccc(C#N)cc1=O 596317916 346874993 /nfs/dbraw/zinc/87/49/93/346874993.db2.gz VOODFYJAQDCMPO-MRVPVSSYSA-N 0 0 192.218 0.491 20 30 ACEDRN COCCn1ccc(C#N)cc1=O 596327515 346874997 /nfs/dbraw/zinc/87/49/97/346874997.db2.gz IEKFRJOHPJZZPA-UHFFFAOYSA-N 0 0 178.191 0.366 20 30 ACEDRN C[C@H](O)CCn1ccc(C#N)cc1=O 596317922 346875050 /nfs/dbraw/zinc/87/50/50/346875050.db2.gz VOODFYJAQDCMPO-QMMMGPOBSA-N 0 0 192.218 0.491 20 30 ACEDRN CO[C@@H](C)Cn1ccc(C#N)cc1=O 596326996 346875127 /nfs/dbraw/zinc/87/51/27/346875127.db2.gz CZLBISFTFHBILM-QMMMGPOBSA-N 0 0 192.218 0.755 20 30 ACEDRN Cn1ncc(C#N)c1NC/C=C\CO 596422545 346877958 /nfs/dbraw/zinc/87/79/58/346877958.db2.gz DQKQWFHNQVQVMJ-IHWYPQMZSA-N 0 0 192.222 0.252 20 30 ACEDRN N#Cc1ncccc1N[C@H]1C[C@H](O)C1 596556385 346878376 /nfs/dbraw/zinc/87/83/76/346878376.db2.gz OCNIGWJTYMZIEQ-ZKCHVHJHSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1cccc(N[C@H]2C[C@H](O)C2)n1 596555421 346878393 /nfs/dbraw/zinc/87/83/93/346878393.db2.gz BGMRKBVGRRYRFW-KYZUINATSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1ccc(N[C@H]2C[C@H](O)C2)cn1 596556445 346878399 /nfs/dbraw/zinc/87/83/99/346878399.db2.gz PWUJHSKLBCINFY-MGCOHNPYSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1nccnc1N[C@H]1C[C@H](O)C1 596555909 346878407 /nfs/dbraw/zinc/87/84/07/346878407.db2.gz LYUZVJWHQVGQQY-LJGSYFOKSA-N 0 0 190.206 0.283 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCSC 596662398 346879507 /nfs/dbraw/zinc/87/95/07/346879507.db2.gz PBPJHEVZDCDRDO-ZCFIWIBFSA-N 0 0 175.253 0.013 20 30 ACEDRN N#CCCCNC(=O)NC/C=C/CO 596555644 346878421 /nfs/dbraw/zinc/87/84/21/346878421.db2.gz RRZJETASSRRKIN-ONEGZZNKSA-N 0 0 197.238 0.138 20 30 ACEDRN N#CCCCNC(=O)NC/C=C\CO 596555643 346878431 /nfs/dbraw/zinc/87/84/31/346878431.db2.gz RRZJETASSRRKIN-ARJAWSKDSA-N 0 0 197.238 0.138 20 30 ACEDRN N#Cc1cncc(N[C@H]2C[C@H](O)C2)n1 596557130 346878468 /nfs/dbraw/zinc/87/84/68/346878468.db2.gz WWIHYJVNZCPBNC-FKQCQYRASA-N 0 0 190.206 0.283 20 30 ACEDRN CO[C@H](C)CNC(=O)NC[C@H](C)C#N 596551477 346878525 /nfs/dbraw/zinc/87/85/25/346878525.db2.gz QRGFTUCBYIXMAZ-HTQZYQBOSA-N 0 0 199.254 0.480 20 30 ACEDRN N#Cc1ccncc1N[C@H]1C[C@H](O)C1 596554047 346878571 /nfs/dbraw/zinc/87/85/71/346878571.db2.gz CQLUQPAOYWEVKE-KYZUINATSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1cccnc1N[C@H]1C[C@H](O)C1 596556995 346878637 /nfs/dbraw/zinc/87/86/37/346878637.db2.gz ZIMBEOIKWBJPTL-KYZUINATSA-N 0 0 189.218 0.888 20 30 ACEDRN N#Cc1cc(N[C@H]2C[C@H](O)C2)ncn1 596556613 346878674 /nfs/dbraw/zinc/87/86/74/346878674.db2.gz SSVHAKUQDDSWKI-FKQCQYRASA-N 0 0 190.206 0.283 20 30 ACEDRN N#Cc1ccnc(N[C@H]2C[C@H](O)C2)c1 596555463 346878680 /nfs/dbraw/zinc/87/86/80/346878680.db2.gz CXCFTKVLUMPHCN-KYZUINATSA-N 0 0 189.218 0.888 20 30 ACEDRN Cn1ncc(C#N)c1N[C@H]1C[C@H](O)C1 596555106 346878731 /nfs/dbraw/zinc/87/87/31/346878731.db2.gz ICKYEXNFZWELDT-ZKCHVHJHSA-N 0 0 192.222 0.227 20 30 ACEDRN CO[C@H](C)CNC(=O)NC[C@@H](C)C#N 596551479 346878740 /nfs/dbraw/zinc/87/87/40/346878740.db2.gz QRGFTUCBYIXMAZ-JGVFFNPUSA-N 0 0 199.254 0.480 20 30 ACEDRN CO[C@@H](C)CNC(=O)NC[C@H](C)C#N 596551486 346878746 /nfs/dbraw/zinc/87/87/46/346878746.db2.gz QRGFTUCBYIXMAZ-SFYZADRCSA-N 0 0 199.254 0.480 20 30 ACEDRN CO[C@@H](C)CNC(=O)NC[C@@H](C)C#N 596551488 346878767 /nfs/dbraw/zinc/87/87/67/346878767.db2.gz QRGFTUCBYIXMAZ-YUMQZZPRSA-N 0 0 199.254 0.480 20 30 ACEDRN N#CCCCNC(=O)N[C@H]1C[C@H](O)C1 596552509 346878776 /nfs/dbraw/zinc/87/87/76/346878776.db2.gz BICWREVJLOJSEW-ZKCHVHJHSA-N 0 0 197.238 0.113 20 30 ACEDRN N#Cc1cc(N[C@H]2C[C@H](O)C2)ccn1 596555690 346878794 /nfs/dbraw/zinc/87/87/94/346878794.db2.gz KCGGCXJRSFHMHK-CZMCAQCFSA-N 0 0 189.218 0.310 20 30 ACEDRN N#Cc1cnccc1N[C@H]1C[C@H](O)C1 596556959 346878803 /nfs/dbraw/zinc/87/88/03/346878803.db2.gz YXUHALHTOVHMIT-KYZUINATSA-N 0 0 189.218 0.310 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCSC 596660284 346879136 /nfs/dbraw/zinc/87/91/36/346879136.db2.gz XQUWIKDZWMSVSU-MRVPVSSYSA-N 0 0 189.280 0.403 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCSC 596660285 346879270 /nfs/dbraw/zinc/87/92/70/346879270.db2.gz XQUWIKDZWMSVSU-QMMMGPOBSA-N 0 0 189.280 0.403 20 30 ACEDRN C=C[C@H](O)C(=O)NCCSC 596662397 346879328 /nfs/dbraw/zinc/87/93/28/346879328.db2.gz PBPJHEVZDCDRDO-LURJTMIESA-N 0 0 175.253 0.013 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)C[C@@H](C)C#N 596821953 346880775 /nfs/dbraw/zinc/88/07/75/346880775.db2.gz BKWTYKAISVEVDG-DTWKUNHWSA-N 0 0 196.250 0.541 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C1(C#N)CCC1 596911184 346880847 /nfs/dbraw/zinc/88/08/47/346880847.db2.gz NLLBVZJVWLSGFA-QMMMGPOBSA-N 0 0 194.234 0.438 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)CCC#N 596890325 346880751 /nfs/dbraw/zinc/88/07/51/346880751.db2.gz IKWIKNWNVIYQFJ-QMMMGPOBSA-N 0 0 182.223 0.295 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H](O)C1CC1 596896161 346880517 /nfs/dbraw/zinc/88/05/17/346880517.db2.gz WAHMPHDPFJGSCM-VXNVDRBHSA-N 0 0 196.250 0.375 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(CC)CC#N 596916115 346880543 /nfs/dbraw/zinc/88/05/43/346880543.db2.gz GNDVHUCSNPGNHL-VIFPVBQESA-N 0 0 182.223 0.295 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CCC#N 596911945 346880566 /nfs/dbraw/zinc/88/05/66/346880566.db2.gz GFDPEMMKYXBDHF-SECBINFHSA-N 0 0 182.223 0.295 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)C[C@H](C)C#N 596821955 346880581 /nfs/dbraw/zinc/88/05/81/346880581.db2.gz BKWTYKAISVEVDG-RKDXNWHRSA-N 0 0 196.250 0.541 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@H](O)C1CC1 596896157 346880589 /nfs/dbraw/zinc/88/05/89/346880589.db2.gz WAHMPHDPFJGSCM-IONNQARKSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@@H](O)C1CC1 596896155 346880595 /nfs/dbraw/zinc/88/05/95/346880595.db2.gz WAHMPHDPFJGSCM-CBAPKCEASA-N 0 0 196.250 0.375 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)C[C@H](C)C#N 596821952 346880600 /nfs/dbraw/zinc/88/06/00/346880600.db2.gz BKWTYKAISVEVDG-BDAKNGLRSA-N 0 0 196.250 0.541 20 30 ACEDRN N#CCN(C(=O)[C@H](O)C1CC1)C1CC1 596916281 346880602 /nfs/dbraw/zinc/88/06/02/346880602.db2.gz JALPJZDMIQXVLA-SECBINFHSA-N 0 0 194.234 0.272 20 30 ACEDRN CN(CCC#N)C(=O)[C@H](O)C1CC1 596910952 346880606 /nfs/dbraw/zinc/88/06/06/346880606.db2.gz QGBBUWJDAQJBHN-MRVPVSSYSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)CCC#N 596890324 346880646 /nfs/dbraw/zinc/88/06/46/346880646.db2.gz IKWIKNWNVIYQFJ-MRVPVSSYSA-N 0 0 182.223 0.295 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC#N)C1CC1 596915928 346880669 /nfs/dbraw/zinc/88/06/69/346880669.db2.gz DFXRPRWLSYDPCX-QMMMGPOBSA-N 0 0 180.207 0.048 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)C[C@@H](C)C#N 596821954 346880677 /nfs/dbraw/zinc/88/06/77/346880677.db2.gz BKWTYKAISVEVDG-IUCAKERBSA-N 0 0 196.250 0.541 20 30 ACEDRN N#CCN(C(=O)[C@@H](O)C1CC1)C1CC1 596916282 346880679 /nfs/dbraw/zinc/88/06/79/346880679.db2.gz JALPJZDMIQXVLA-VIFPVBQESA-N 0 0 194.234 0.272 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(CC)CCC#N 596891425 346880696 /nfs/dbraw/zinc/88/06/96/346880696.db2.gz SBSLOFNWIOTVTQ-JTQLQIEISA-N 0 0 196.250 0.686 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)C[C@@H](C)C#N 596894754 346880738 /nfs/dbraw/zinc/88/07/38/346880738.db2.gz PNYTZACNCRNHRD-WCBMZHEXSA-N 0 0 196.250 0.541 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)C[C@H](C)C#N 596894752 346880747 /nfs/dbraw/zinc/88/07/47/346880747.db2.gz PNYTZACNCRNHRD-PSASIEDQSA-N 0 0 196.250 0.541 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)C[C@H](C)C#N 596894753 346880772 /nfs/dbraw/zinc/88/07/72/346880772.db2.gz PNYTZACNCRNHRD-SCZZXKLOSA-N 0 0 196.250 0.541 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H](O)C1CC1 596910953 346880779 /nfs/dbraw/zinc/88/07/79/346880779.db2.gz QGBBUWJDAQJBHN-QMMMGPOBSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(CC)CCC#N 596891426 346880793 /nfs/dbraw/zinc/88/07/93/346880793.db2.gz SBSLOFNWIOTVTQ-SNVBAGLBSA-N 0 0 196.250 0.686 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C1(C#N)CCC1 596911183 346880796 /nfs/dbraw/zinc/88/07/96/346880796.db2.gz NLLBVZJVWLSGFA-MRVPVSSYSA-N 0 0 194.234 0.438 20 30 ACEDRN CCN(CCC#N)C(=O)c1ncc[nH]1 596889739 346880827 /nfs/dbraw/zinc/88/08/27/346880827.db2.gz FBQVSYBANHIRFG-UHFFFAOYSA-N 0 0 192.222 0.785 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1ncc[nH]1 596896221 346880865 /nfs/dbraw/zinc/88/08/65/346880865.db2.gz WIUMPZNPVGBBCE-ZETCQYMHSA-N 0 0 192.222 0.641 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H](O)C1CC1 596891576 346880870 /nfs/dbraw/zinc/88/08/70/346880870.db2.gz WDFSYFQHSPVLGZ-SECBINFHSA-N 0 0 196.250 0.519 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@H](O)C1CC1 596891578 346880876 /nfs/dbraw/zinc/88/08/76/346880876.db2.gz WDFSYFQHSPVLGZ-VIFPVBQESA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@@H](O)C1CC1 596896152 346880881 /nfs/dbraw/zinc/88/08/81/346880881.db2.gz WAHMPHDPFJGSCM-APPZFPTMSA-N 0 0 196.250 0.375 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC#N)C1CC1 596915927 346880883 /nfs/dbraw/zinc/88/08/83/346880883.db2.gz DFXRPRWLSYDPCX-MRVPVSSYSA-N 0 0 180.207 0.048 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1ncc[nH]1 596896216 346880902 /nfs/dbraw/zinc/88/09/02/346880902.db2.gz WIUMPZNPVGBBCE-SSDOTTSWSA-N 0 0 192.222 0.641 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)C[C@@H](C)C#N 596894755 346880910 /nfs/dbraw/zinc/88/09/10/346880910.db2.gz PNYTZACNCRNHRD-WPRPVWTQSA-N 0 0 196.250 0.541 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CCC#N 596911946 346880920 /nfs/dbraw/zinc/88/09/20/346880920.db2.gz GFDPEMMKYXBDHF-VIFPVBQESA-N 0 0 182.223 0.295 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(CC)CC#N 596916114 346880937 /nfs/dbraw/zinc/88/09/37/346880937.db2.gz GNDVHUCSNPGNHL-SECBINFHSA-N 0 0 182.223 0.295 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H](O)C1CC1 596918531 346881189 /nfs/dbraw/zinc/88/11/89/346881189.db2.gz GWTLYAUBBJAQBG-QMMMGPOBSA-N 0 0 182.223 0.129 20 30 ACEDRN CCc1nocc1C(=O)N[C@@H](C)C#N 596968548 346881241 /nfs/dbraw/zinc/88/12/41/346881241.db2.gz OKSAZTSMAANYGL-LURJTMIESA-N 0 0 193.206 0.879 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C#N)CCC1 596949008 346881277 /nfs/dbraw/zinc/88/12/77/346881277.db2.gz RLPWRWNHPKJUGO-ZETCQYMHSA-N 0 0 180.207 0.096 20 30 ACEDRN N#CC1(NC(=O)c2ncc[nH]2)CCC1 596948088 346881289 /nfs/dbraw/zinc/88/12/89/346881289.db2.gz CCTMKAHKZKSWKB-UHFFFAOYSA-N 0 0 190.206 0.586 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCCF 596968404 346881307 /nfs/dbraw/zinc/88/13/07/346881307.db2.gz NTLKOXWZSYSVJH-LURJTMIESA-N 0 0 158.176 0.764 20 30 ACEDRN N#CC1(NC(=O)[C@@H](O)C2CC2)CCC1 596948569 346881312 /nfs/dbraw/zinc/88/13/12/346881312.db2.gz KCYKMMUAONHCDT-QMMMGPOBSA-N 0 0 194.234 0.320 20 30 ACEDRN CCn1cnc(C(=O)N[C@@H](C)C#N)c1 596967053 346881346 /nfs/dbraw/zinc/88/13/46/346881346.db2.gz BVCXTTOVYWIRDN-ZETCQYMHSA-N 0 0 192.222 0.545 20 30 ACEDRN N#CCN(C(=O)c1ncc[nH]1)C1CC1 596916647 346881401 /nfs/dbraw/zinc/88/14/01/346881401.db2.gz PHTAAMPZUBTITO-UHFFFAOYSA-N 0 0 190.206 0.538 20 30 ACEDRN N#CC1(NC(=O)[C@H](O)C2CC2)CCC1 596948568 346881440 /nfs/dbraw/zinc/88/14/40/346881440.db2.gz KCYKMMUAONHCDT-MRVPVSSYSA-N 0 0 194.234 0.320 20 30 ACEDRN CCN(CC#N)C(=O)c1ncc[nH]1 596916436 346881471 /nfs/dbraw/zinc/88/14/71/346881471.db2.gz NJLOSMABSDZAHD-UHFFFAOYSA-N 0 0 178.195 0.395 20 30 ACEDRN CCN(CC#N)C(=O)[C@H](O)C1CC1 596918530 346881451 /nfs/dbraw/zinc/88/14/51/346881451.db2.gz GWTLYAUBBJAQBG-MRVPVSSYSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C#N)CCC1 596949007 346881458 /nfs/dbraw/zinc/88/14/58/346881458.db2.gz RLPWRWNHPKJUGO-SSDOTTSWSA-N 0 0 180.207 0.096 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ncc[nH]1 596968645 346881466 /nfs/dbraw/zinc/88/14/66/346881466.db2.gz RFLKKMXOHBGXFG-YFKPBYRVSA-N 0 0 164.168 0.052 20 30 ACEDRN Cc1ccoc1CC(=O)NCC#N 597029429 346881875 /nfs/dbraw/zinc/88/18/75/346881875.db2.gz DKIYOZFYXNDRHW-UHFFFAOYSA-N 0 0 178.191 0.770 20 30 ACEDRN CCn1cnc(C(=O)N(C)CC#N)c1 597012665 346881894 /nfs/dbraw/zinc/88/18/94/346881894.db2.gz YGGPZCXHIOFSIV-UHFFFAOYSA-N 0 0 192.222 0.499 20 30 ACEDRN Cc1nnc(C(=O)NCC#N)s1 597029309 346881908 /nfs/dbraw/zinc/88/19/08/346881908.db2.gz CLLRFXVSQVWPPJ-UHFFFAOYSA-N 0 0 182.208 0.100 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ncc[nH]1 596997339 346881913 /nfs/dbraw/zinc/88/19/13/346881913.db2.gz CMLWOBGSPAJCPC-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ncc[nH]1 596997340 346881917 /nfs/dbraw/zinc/88/19/17/346881917.db2.gz CMLWOBGSPAJCPC-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H](O)C1CC1 596994835 346881977 /nfs/dbraw/zinc/88/19/77/346881977.db2.gz HYDIMTAQXHEELZ-HTRCEHHLSA-N 0 0 182.223 0.176 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C)CC#N 596999340 346882013 /nfs/dbraw/zinc/88/20/13/346882013.db2.gz VRPLUTXFEKHZNJ-CBAPKCEASA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C)CC#N 596999341 346882035 /nfs/dbraw/zinc/88/20/35/346882035.db2.gz VRPLUTXFEKHZNJ-IONNQARKSA-N 0 0 182.223 0.342 20 30 ACEDRN N#CCNC(=O)c1cnc2n1CCC2 597028951 346882049 /nfs/dbraw/zinc/88/20/49/346882049.db2.gz AJSLIEOVCBYZDK-UHFFFAOYSA-N 0 0 190.206 0.083 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](C)CC#N 596999342 346882226 /nfs/dbraw/zinc/88/22/26/346882226.db2.gz VRPLUTXFEKHZNJ-VXNVDRBHSA-N 0 0 182.223 0.342 20 30 ACEDRN Cc1nccnc1C(=O)N[C@@H](C)C#N 596969209 346882079 /nfs/dbraw/zinc/88/20/79/346882079.db2.gz XHIWGVHLNNYUBV-LURJTMIESA-N 0 0 190.206 0.427 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H](O)C1CC1 596994837 346882086 /nfs/dbraw/zinc/88/20/86/346882086.db2.gz HYDIMTAQXHEELZ-SVRRBLITSA-N 0 0 182.223 0.176 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C#N)CCC 597042992 346882496 /nfs/dbraw/zinc/88/24/96/346882496.db2.gz ZZZZTIGZUNDQFE-YUMQZZPRSA-N 0 0 182.223 0.342 20 30 ACEDRN CN(CC#N)C(=O)CCCF 597012685 346882138 /nfs/dbraw/zinc/88/21/38/346882138.db2.gz YTPICAREMXACGN-UHFFFAOYSA-N 0 0 158.176 0.718 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H](O)C1CC1 596994838 346882175 /nfs/dbraw/zinc/88/21/75/346882175.db2.gz HYDIMTAQXHEELZ-XPUUQOCRSA-N 0 0 182.223 0.176 20 30 ACEDRN Cc1nnc(C(=O)N[C@@H](C)C#N)s1 596969285 346882188 /nfs/dbraw/zinc/88/21/88/346882188.db2.gz YOLBTVMEQTZIBP-BYPYZUCNSA-N 0 0 196.235 0.488 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H](O)C1CC1 596994836 346882206 /nfs/dbraw/zinc/88/22/06/346882206.db2.gz HYDIMTAQXHEELZ-POYBYMJQSA-N 0 0 182.223 0.176 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](C)CC#N 596999339 346882230 /nfs/dbraw/zinc/88/22/30/346882230.db2.gz VRPLUTXFEKHZNJ-APPZFPTMSA-N 0 0 182.223 0.342 20 30 ACEDRN CCCn1nccc1C(=O)NCC#N 597030795 346882564 /nfs/dbraw/zinc/88/25/64/346882564.db2.gz MTSNTBSJLVYWNE-UHFFFAOYSA-N 0 0 192.222 0.546 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](O)C1CC1 597040151 346882597 /nfs/dbraw/zinc/88/25/97/346882597.db2.gz RTCXUIOHXUVIIT-YUMQZZPRSA-N 0 0 182.223 0.176 20 30 ACEDRN Cc1nccnc1C(=O)NCC#N 597030911 346882621 /nfs/dbraw/zinc/88/26/21/346882621.db2.gz NYPHZLYZNYGSTF-UHFFFAOYSA-N 0 0 176.179 0.038 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](O)C1CC1 597040148 346882641 /nfs/dbraw/zinc/88/26/41/346882641.db2.gz RTCXUIOHXUVIIT-HTQZYQBOSA-N 0 0 182.223 0.176 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C#N)CCC 597042989 346882655 /nfs/dbraw/zinc/88/26/55/346882655.db2.gz ZZZZTIGZUNDQFE-HTQZYQBOSA-N 0 0 182.223 0.342 20 30 ACEDRN N#CCNC(=O)C1CC2(CC2)C1 597032376 346882673 /nfs/dbraw/zinc/88/26/73/346882673.db2.gz WZBZHDDGTHEYLY-UHFFFAOYSA-N 0 0 164.208 0.816 20 30 ACEDRN N#CCN(CC#N)C(=O)CCCF 597032394 346882676 /nfs/dbraw/zinc/88/26/76/346882676.db2.gz XFMJFWRBTMVNPI-UHFFFAOYSA-N 0 0 183.186 0.612 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C#N)CC 597043303 346882704 /nfs/dbraw/zinc/88/27/04/346882704.db2.gz KJYAOZYJTANNAG-VXNVDRBHSA-N 0 0 182.223 0.342 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](O)C1CC1 597040150 346882709 /nfs/dbraw/zinc/88/27/09/346882709.db2.gz RTCXUIOHXUVIIT-SFYZADRCSA-N 0 0 182.223 0.176 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)c1ncc[nH]1 597038732 346882720 /nfs/dbraw/zinc/88/27/20/346882720.db2.gz FGHHCHRYXJTLAO-ZETCQYMHSA-N 0 0 192.222 0.832 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)c1ncc[nH]1 597039828 346882724 /nfs/dbraw/zinc/88/27/24/346882724.db2.gz NLUQHYGIYSEXGT-SECBINFHSA-N 0 0 192.222 0.832 20 30 ACEDRN N#CCNC(=O)CCCF 597030947 346882736 /nfs/dbraw/zinc/88/27/36/346882736.db2.gz OHJTYRCXRCKWOU-UHFFFAOYSA-N 0 0 144.149 0.376 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C#N)CC 597043300 346882748 /nfs/dbraw/zinc/88/27/48/346882748.db2.gz KJYAOZYJTANNAG-APPZFPTMSA-N 0 0 182.223 0.342 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@@H](O)C1CC1 597042279 346882750 /nfs/dbraw/zinc/88/27/50/346882750.db2.gz SHZGNHDEWZIKMK-IUCAKERBSA-N 0 0 196.250 0.566 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CCC#N)C(C)C 597037802 346882779 /nfs/dbraw/zinc/88/27/79/346882779.db2.gz ILACGVTULUTZBA-SECBINFHSA-N 0 0 196.250 0.684 20 30 ACEDRN CCc1nocc1C(=O)NCC#N 597032465 346882782 /nfs/dbraw/zinc/88/27/82/346882782.db2.gz ZDUCWWMXTFIOMX-UHFFFAOYSA-N 0 0 179.179 0.490 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C#N)CCC 597042991 346882796 /nfs/dbraw/zinc/88/27/96/346882796.db2.gz ZZZZTIGZUNDQFE-SFYZADRCSA-N 0 0 182.223 0.342 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)c1ncc[nH]1 597039829 346882802 /nfs/dbraw/zinc/88/28/02/346882802.db2.gz NLUQHYGIYSEXGT-VIFPVBQESA-N 0 0 192.222 0.832 20 30 ACEDRN C=C[C@H](O)C(=O)N(CCC#N)C(C)C 597037803 346882809 /nfs/dbraw/zinc/88/28/09/346882809.db2.gz ILACGVTULUTZBA-VIFPVBQESA-N 0 0 196.250 0.684 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C#N)CCC 597042990 346882823 /nfs/dbraw/zinc/88/28/23/346882823.db2.gz ZZZZTIGZUNDQFE-JGVFFNPUSA-N 0 0 182.223 0.342 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H](O)C1CC1 597042286 346882827 /nfs/dbraw/zinc/88/28/27/346882827.db2.gz SHZGNHDEWZIKMK-RKDXNWHRSA-N 0 0 196.250 0.566 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H](O)C1CC1 597042271 346882866 /nfs/dbraw/zinc/88/28/66/346882866.db2.gz SHZGNHDEWZIKMK-DTWKUNHWSA-N 0 0 196.250 0.566 20 30 ACEDRN Cc1ccncc1CC(=O)NCC#N 597032378 346882869 /nfs/dbraw/zinc/88/28/69/346882869.db2.gz XBDQQNKUHGINQL-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](O)C1CC1 597040149 346882883 /nfs/dbraw/zinc/88/28/83/346882883.db2.gz RTCXUIOHXUVIIT-JGVFFNPUSA-N 0 0 182.223 0.176 20 30 ACEDRN CCC[C@H](C#N)NC(=O)c1ncc[nH]1 597038731 346882886 /nfs/dbraw/zinc/88/28/86/346882886.db2.gz FGHHCHRYXJTLAO-SSDOTTSWSA-N 0 0 192.222 0.832 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@@H](O)C1CC1 597042267 346882893 /nfs/dbraw/zinc/88/28/93/346882893.db2.gz SHZGNHDEWZIKMK-BDAKNGLRSA-N 0 0 196.250 0.566 20 30 ACEDRN Cc1ncc(CNC[C@H](C)C#N)n1C 597082451 346883314 /nfs/dbraw/zinc/88/33/14/346883314.db2.gz KGMZHRBUGTVLCL-MRVPVSSYSA-N 0 0 192.266 0.978 20 30 ACEDRN Cc1ncc(CNC[C@@H](C)C#N)n1C 597082452 346883281 /nfs/dbraw/zinc/88/32/81/346883281.db2.gz KGMZHRBUGTVLCL-QMMMGPOBSA-N 0 0 192.266 0.978 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C#N)CC(C)C 597074287 346883406 /nfs/dbraw/zinc/88/34/06/346883406.db2.gz OBTQFWUOCALGGP-RKDXNWHRSA-N 0 0 196.250 0.588 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C#N)CC(C)C 597074285 346883419 /nfs/dbraw/zinc/88/34/19/346883419.db2.gz OBTQFWUOCALGGP-DTWKUNHWSA-N 0 0 196.250 0.588 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C#N)CC(C)C 597074284 346883583 /nfs/dbraw/zinc/88/35/83/346883583.db2.gz OBTQFWUOCALGGP-BDAKNGLRSA-N 0 0 196.250 0.588 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ncc[nH]1 597044259 346883618 /nfs/dbraw/zinc/88/36/18/346883618.db2.gz RHSPZAXSDHTYMH-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1ncc[nH]1 597044260 346883636 /nfs/dbraw/zinc/88/36/36/346883636.db2.gz RHSPZAXSDHTYMH-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C#N)CC(C)C 597074286 346883698 /nfs/dbraw/zinc/88/36/98/346883698.db2.gz OBTQFWUOCALGGP-IUCAKERBSA-N 0 0 196.250 0.588 20 30 ACEDRN N#CCCCCNC(=O)[C@H](O)C1CC1 597150348 346884034 /nfs/dbraw/zinc/88/40/34/346884034.db2.gz QLCRIGVESUNHAA-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCCC#N 597150069 346884037 /nfs/dbraw/zinc/88/40/37/346884037.db2.gz NSOHLLWJMPHINY-QMMMGPOBSA-N 0 0 182.223 0.343 20 30 ACEDRN N#CCCCCNC(=O)[C@@H](O)C1CC1 597150350 346884095 /nfs/dbraw/zinc/88/40/95/346884095.db2.gz QLCRIGVESUNHAA-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@@H](O)C1CC1 597144056 346884112 /nfs/dbraw/zinc/88/41/12/346884112.db2.gz FAWCWTDSAOCIIX-CBAPKCEASA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@H](O)C1CC1 597144058 346884123 /nfs/dbraw/zinc/88/41/23/346884123.db2.gz FAWCWTDSAOCIIX-VXNVDRBHSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)c1ncc[nH]1 597142593 346884136 /nfs/dbraw/zinc/88/41/36/346884136.db2.gz ALKMDDOMRGVTJH-ZETCQYMHSA-N 0 0 192.222 0.784 20 30 ACEDRN N#CCCCCNC(=O)c1ncc[nH]1 597150920 346884140 /nfs/dbraw/zinc/88/41/40/346884140.db2.gz ZIZOOYHNUQLHNT-UHFFFAOYSA-N 0 0 192.222 0.833 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)c1ncc[nH]1 597142592 346884162 /nfs/dbraw/zinc/88/41/62/346884162.db2.gz ALKMDDOMRGVTJH-SSDOTTSWSA-N 0 0 192.222 0.784 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCCC#N 597150065 346884226 /nfs/dbraw/zinc/88/42/26/346884226.db2.gz NSOHLLWJMPHINY-MRVPVSSYSA-N 0 0 182.223 0.343 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@@H](O)C1CC1 597144055 346884239 /nfs/dbraw/zinc/88/42/39/346884239.db2.gz FAWCWTDSAOCIIX-APPZFPTMSA-N 0 0 196.250 0.518 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCCCC#N 597150364 346884372 /nfs/dbraw/zinc/88/43/72/346884372.db2.gz QROHTKBPXHXOGY-JTQLQIEISA-N 0 0 196.250 0.733 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@@H](C)C#N 597201065 346884662 /nfs/dbraw/zinc/88/46/62/346884662.db2.gz KVGIRCHFQUISNT-IONNQARKSA-N 0 0 182.223 0.199 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H](O)C1CC1 597199925 346884671 /nfs/dbraw/zinc/88/46/71/346884671.db2.gz DAWAEXSWIWPCDM-SVRRBLITSA-N 0 0 182.223 0.033 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C#N)C(C)C 597189282 346884681 /nfs/dbraw/zinc/88/46/81/346884681.db2.gz SPQCQWASYWCMLU-HTQZYQBOSA-N 0 0 182.223 0.198 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@@H](O)C1CC1 597189499 346884704 /nfs/dbraw/zinc/88/47/04/346884704.db2.gz VZHCLZWPEAHBEU-BDAKNGLRSA-N 0 0 196.250 0.422 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ncc[nH]1 597202022 346884710 /nfs/dbraw/zinc/88/47/10/346884710.db2.gz YHPXRIOCCXFLMG-ZCFIWIBFSA-N 0 0 178.195 0.299 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C#N)C(C)C 597189283 346884714 /nfs/dbraw/zinc/88/47/14/346884714.db2.gz SPQCQWASYWCMLU-JGVFFNPUSA-N 0 0 182.223 0.198 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@H](O)C1CC1 597189502 346884723 /nfs/dbraw/zinc/88/47/23/346884723.db2.gz VZHCLZWPEAHBEU-RKDXNWHRSA-N 0 0 196.250 0.422 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@@H](O)C1CC1 597189501 346884752 /nfs/dbraw/zinc/88/47/52/346884752.db2.gz VZHCLZWPEAHBEU-IUCAKERBSA-N 0 0 196.250 0.422 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ncc[nH]1 597202021 346884754 /nfs/dbraw/zinc/88/47/54/346884754.db2.gz YHPXRIOCCXFLMG-LURJTMIESA-N 0 0 178.195 0.299 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@H](C)C#N 597201063 346884777 /nfs/dbraw/zinc/88/47/77/346884777.db2.gz KVGIRCHFQUISNT-APPZFPTMSA-N 0 0 182.223 0.199 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H](O)C1CC1 597199923 346884813 /nfs/dbraw/zinc/88/48/13/346884813.db2.gz DAWAEXSWIWPCDM-HTRCEHHLSA-N 0 0 182.223 0.033 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1ncc[nH]1 597187350 346884818 /nfs/dbraw/zinc/88/48/18/346884818.db2.gz DRFUHXDGDIKNTG-SSDOTTSWSA-N 0 0 192.222 0.688 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C#N)C(C)C 597189285 346884834 /nfs/dbraw/zinc/88/48/34/346884834.db2.gz SPQCQWASYWCMLU-YUMQZZPRSA-N 0 0 182.223 0.198 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@H](C)C#N 597201066 346884885 /nfs/dbraw/zinc/88/48/85/346884885.db2.gz KVGIRCHFQUISNT-VXNVDRBHSA-N 0 0 182.223 0.199 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@@H](C)C#N 597201064 346884909 /nfs/dbraw/zinc/88/49/09/346884909.db2.gz KVGIRCHFQUISNT-CBAPKCEASA-N 0 0 182.223 0.199 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@H](O)C1CC1 597189500 346884928 /nfs/dbraw/zinc/88/49/28/346884928.db2.gz VZHCLZWPEAHBEU-DTWKUNHWSA-N 0 0 196.250 0.422 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H](O)C1CC1 597200077 346884952 /nfs/dbraw/zinc/88/49/52/346884952.db2.gz DAWAEXSWIWPCDM-XPUUQOCRSA-N 0 0 182.223 0.033 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C#N)C(C)C 597189284 346884971 /nfs/dbraw/zinc/88/49/71/346884971.db2.gz SPQCQWASYWCMLU-SFYZADRCSA-N 0 0 182.223 0.198 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1ncc[nH]1 597187351 346884976 /nfs/dbraw/zinc/88/49/76/346884976.db2.gz DRFUHXDGDIKNTG-ZETCQYMHSA-N 0 0 192.222 0.688 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)CSC 597271188 346886046 /nfs/dbraw/zinc/88/60/46/346886046.db2.gz MONQHPFPGVOAKE-RQJHMYQMSA-N 0 0 189.280 0.401 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)CSC 597271185 346886079 /nfs/dbraw/zinc/88/60/79/346886079.db2.gz MONQHPFPGVOAKE-BQBZGAKWSA-N 0 0 189.280 0.401 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCSC 597268587 346886128 /nfs/dbraw/zinc/88/61/28/346886128.db2.gz ZDSNWHPOYUIAAX-SSDOTTSWSA-N 0 0 189.280 0.403 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)CSC 597271187 346886137 /nfs/dbraw/zinc/88/61/37/346886137.db2.gz MONQHPFPGVOAKE-RNFRBKRXSA-N 0 0 189.280 0.401 20 30 ACEDRN N#CC1(NC(=O)c2ncc[nH]2)CC1 597249698 346886145 /nfs/dbraw/zinc/88/61/45/346886145.db2.gz YFEQNAWRTZMWLP-UHFFFAOYSA-N 0 0 176.179 0.196 20 30 ACEDRN N#CC1(NC(=O)CCCF)CC1 597249748 346886152 /nfs/dbraw/zinc/88/61/52/346886152.db2.gz ZIGLIGGESDXXTQ-UHFFFAOYSA-N 0 0 170.187 0.908 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCSC 597268588 346886161 /nfs/dbraw/zinc/88/61/61/346886161.db2.gz ZDSNWHPOYUIAAX-ZETCQYMHSA-N 0 0 189.280 0.403 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)CSC 597271186 346886190 /nfs/dbraw/zinc/88/61/90/346886190.db2.gz MONQHPFPGVOAKE-NKWVEPMBSA-N 0 0 189.280 0.401 20 30 ACEDRN N#CCC(=O)N1CC(C(F)(F)F)C1 597313798 346886615 /nfs/dbraw/zinc/88/66/15/346886615.db2.gz ZCKPEYHGGMMHCN-UHFFFAOYSA-N 0 0 192.140 0.921 20 30 ACEDRN C[C@H](CC#N)C(=O)N1CC[C@@H](O)C1 597333344 346886688 /nfs/dbraw/zinc/88/66/88/346886688.db2.gz KPVXOQDKFKIBME-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C#N)C(C)(C)C 597350361 346886713 /nfs/dbraw/zinc/88/67/13/346886713.db2.gz ICMPFYVNCHPQAZ-JGVFFNPUSA-N 0 0 196.250 0.588 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C#N)C(C)(C)C 597350363 346886742 /nfs/dbraw/zinc/88/67/42/346886742.db2.gz ICMPFYVNCHPQAZ-YUMQZZPRSA-N 0 0 196.250 0.588 20 30 ACEDRN C[C@@H](CC#N)C(=O)N1CC[C@@H](O)C1 597333348 346886762 /nfs/dbraw/zinc/88/67/62/346886762.db2.gz KPVXOQDKFKIBME-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN CC(C)(C#N)CC(=O)N[C@H]1C[C@@H](O)C1 597411056 346886999 /nfs/dbraw/zinc/88/69/99/346886999.db2.gz ZWMDRPINQBNTFS-OCAPTIKFSA-N 0 0 196.250 0.566 20 30 ACEDRN N#CC1(C(=O)N[C@H]2C[C@@H](O)C2)CCC1 597409894 346887220 /nfs/dbraw/zinc/88/72/20/346887220.db2.gz JLQDUOBQGILBGH-OCAPTIKFSA-N 0 0 194.234 0.320 20 30 ACEDRN C[C@@H](CO)CNC(=O)[C@H](C)CC#N 597391125 346887278 /nfs/dbraw/zinc/88/72/78/346887278.db2.gz POPAYKQXYMEASF-HTQZYQBOSA-N 0 0 184.239 0.281 20 30 ACEDRN N#CCCCC(=O)N[C@H]1C[C@@H](O)C1 597409996 346887368 /nfs/dbraw/zinc/88/73/68/346887368.db2.gz MADAJUIPJQIATB-OCAPTIKFSA-N 0 0 182.223 0.320 20 30 ACEDRN C[C@H](CO)CNC(=O)[C@H](C)CC#N 597391128 346887408 /nfs/dbraw/zinc/88/74/08/346887408.db2.gz POPAYKQXYMEASF-JGVFFNPUSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@H](CO)CNC(=O)[C@@H](C)CC#N 597391131 346887412 /nfs/dbraw/zinc/88/74/12/346887412.db2.gz POPAYKQXYMEASF-YUMQZZPRSA-N 0 0 184.239 0.281 20 30 ACEDRN C[C@@H](CC#N)C(=O)NC[C@@H](C)CO 597391130 346887416 /nfs/dbraw/zinc/88/74/16/346887416.db2.gz POPAYKQXYMEASF-SFYZADRCSA-N 0 0 184.239 0.281 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@H]1C[C@@H](O)C1 597409367 346887440 /nfs/dbraw/zinc/88/74/40/346887440.db2.gz FUTVJGDNNUGTCV-XKSSXDPKSA-N 0 0 196.250 0.566 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H]1C[C@@H](O)C1 597410898 346887464 /nfs/dbraw/zinc/88/74/64/346887464.db2.gz YMNHWZORZZAFHY-KNVOCYPGSA-N 0 0 182.223 0.176 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@H]1C[C@@H](O)C1 597409366 346887466 /nfs/dbraw/zinc/88/74/66/346887466.db2.gz FUTVJGDNNUGTCV-KHQFGBGNSA-N 0 0 196.250 0.566 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](CC)CC#N 597508983 346888211 /nfs/dbraw/zinc/88/82/11/346888211.db2.gz VIWQSEGOZUWJMZ-JGVFFNPUSA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](CC)CC#N 597508985 346888224 /nfs/dbraw/zinc/88/82/24/346888224.db2.gz VIWQSEGOZUWJMZ-YUMQZZPRSA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](CC)CC#N 597508438 346888258 /nfs/dbraw/zinc/88/82/58/346888258.db2.gz RGNFTRQWVMACAU-WPRPVWTQSA-N 0 0 196.250 0.732 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H](O)C1CC1 597509273 346888286 /nfs/dbraw/zinc/88/82/86/346888286.db2.gz XBGIAMXSEXKXQJ-DTWKUNHWSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@H](CC#N)NC(=O)c1ncc[nH]1 597506466 346888315 /nfs/dbraw/zinc/88/83/15/346888315.db2.gz AQHPLKUFRINYBW-SSDOTTSWSA-N 0 0 192.222 0.832 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@H](O)C1CC1 597509272 346888490 /nfs/dbraw/zinc/88/84/90/346888490.db2.gz XBGIAMXSEXKXQJ-BDAKNGLRSA-N 0 0 196.250 0.566 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCCC#N 597495746 346888358 /nfs/dbraw/zinc/88/83/58/346888358.db2.gz SDEBPCGMWGANFH-VIFPVBQESA-N 0 0 182.223 0.343 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H](O)C1CC1 597509275 346888386 /nfs/dbraw/zinc/88/83/86/346888386.db2.gz XBGIAMXSEXKXQJ-RKDXNWHRSA-N 0 0 196.250 0.566 20 30 ACEDRN N#CCCCNC(=O)c1ncc[nH]1 597494374 346888413 /nfs/dbraw/zinc/88/84/13/346888413.db2.gz JESLLXIZSNXSND-UHFFFAOYSA-N 0 0 178.195 0.443 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](CC)CC#N 597508437 346888443 /nfs/dbraw/zinc/88/84/43/346888443.db2.gz RGNFTRQWVMACAU-WCBMZHEXSA-N 0 0 196.250 0.732 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](CC)CC#N 597508982 346888447 /nfs/dbraw/zinc/88/84/47/346888447.db2.gz VIWQSEGOZUWJMZ-HTQZYQBOSA-N 0 0 182.223 0.342 20 30 ACEDRN N#CCCCNC(=O)[C@@H](O)C1CC1 597491474 346888475 /nfs/dbraw/zinc/88/84/75/346888475.db2.gz KZLYHHIZENSPHL-QMMMGPOBSA-N 0 0 182.223 0.177 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](CC)CC#N 597508435 346888480 /nfs/dbraw/zinc/88/84/80/346888480.db2.gz RGNFTRQWVMACAU-PSASIEDQSA-N 0 0 196.250 0.732 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@H](O)C1CC1 597509274 346888528 /nfs/dbraw/zinc/88/85/28/346888528.db2.gz XBGIAMXSEXKXQJ-IUCAKERBSA-N 0 0 196.250 0.566 20 30 ACEDRN N#CCCCNC(=O)[C@H](O)C1CC1 597491473 346888590 /nfs/dbraw/zinc/88/85/90/346888590.db2.gz KZLYHHIZENSPHL-MRVPVSSYSA-N 0 0 182.223 0.177 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)c1ncc[nH]1 597506467 346888615 /nfs/dbraw/zinc/88/86/15/346888615.db2.gz AQHPLKUFRINYBW-ZETCQYMHSA-N 0 0 192.222 0.832 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](CC)CC#N 597508984 346888633 /nfs/dbraw/zinc/88/86/33/346888633.db2.gz VIWQSEGOZUWJMZ-SFYZADRCSA-N 0 0 182.223 0.342 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCCC#N 597495745 346888686 /nfs/dbraw/zinc/88/86/86/346888686.db2.gz SDEBPCGMWGANFH-SECBINFHSA-N 0 0 182.223 0.343 20 30 ACEDRN CC1(C#N)CN(C(=O)c2ncc[nH]2)C1 597603161 346888956 /nfs/dbraw/zinc/88/89/56/346888956.db2.gz BIAZEQASKFKEQW-UHFFFAOYSA-N 0 0 190.206 0.395 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(CC#N)CC1 597611512 346888958 /nfs/dbraw/zinc/88/89/58/346888958.db2.gz QJCPNOFGGFZHDX-MRVPVSSYSA-N 0 0 194.234 0.343 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(C)(C#N)C1 597604717 346888961 /nfs/dbraw/zinc/88/89/61/346888961.db2.gz PYZCWVRCNZQYAX-SNVBAGLBSA-N 0 0 194.234 0.295 20 30 ACEDRN N#CC1(CNC(=O)[C@@H](O)C2CC2)CC1 597608323 346888970 /nfs/dbraw/zinc/88/89/70/346888970.db2.gz BQFUKYVPYHHTRO-QMMMGPOBSA-N 0 0 194.234 0.177 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(CC#N)CC1 597611513 346888986 /nfs/dbraw/zinc/88/89/86/346888986.db2.gz QJCPNOFGGFZHDX-QMMMGPOBSA-N 0 0 194.234 0.343 20 30 ACEDRN N#CC1(CNC(=O)c2ncc[nH]2)CC1 597610094 346888998 /nfs/dbraw/zinc/88/89/98/346888998.db2.gz OLYIWLGUSWMOED-UHFFFAOYSA-N 0 0 190.206 0.443 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@H](O)C2CC2)C1 597604713 346889000 /nfs/dbraw/zinc/88/90/00/346889000.db2.gz PSCJVIYRHVQKQP-MRVPVSSYSA-N 0 0 194.234 0.129 20 30 ACEDRN N#CC1(CNC(=O)[C@H](O)C2CC2)CC1 597608322 346889050 /nfs/dbraw/zinc/88/90/50/346889050.db2.gz BQFUKYVPYHHTRO-MRVPVSSYSA-N 0 0 194.234 0.177 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(C)(C#N)C1 597604716 346889060 /nfs/dbraw/zinc/88/90/60/346889060.db2.gz PYZCWVRCNZQYAX-JTQLQIEISA-N 0 0 194.234 0.295 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@@H](O)C2CC2)C1 597604714 346889067 /nfs/dbraw/zinc/88/90/67/346889067.db2.gz PSCJVIYRHVQKQP-QMMMGPOBSA-N 0 0 194.234 0.129 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC1(C#N)CC1 597610064 346889069 /nfs/dbraw/zinc/88/90/69/346889069.db2.gz NXRTUACFPVCSLY-VIFPVBQESA-N 0 0 194.234 0.343 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC1(C#N)CC1 597610062 346889134 /nfs/dbraw/zinc/88/91/34/346889134.db2.gz NXRTUACFPVCSLY-SECBINFHSA-N 0 0 194.234 0.343 20 30 ACEDRN C=CCN(CCC#N)C(=O)[C@H](O)C=C 597683868 346889616 /nfs/dbraw/zinc/88/96/16/346889616.db2.gz KFUNRAGMBCTZCR-SECBINFHSA-N 0 0 194.234 0.462 20 30 ACEDRN C=CCN(CCC#N)C(=O)[C@@H](O)C=C 597683869 346889625 /nfs/dbraw/zinc/88/96/25/346889625.db2.gz KFUNRAGMBCTZCR-VIFPVBQESA-N 0 0 194.234 0.462 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCCCN1 597643832 346889638 /nfs/dbraw/zinc/88/96/38/346889638.db2.gz UZAHFEFTUKKSHF-QMMMGPOBSA-N 0 0 181.239 0.663 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCCCN1 597643831 346889642 /nfs/dbraw/zinc/88/96/42/346889642.db2.gz UZAHFEFTUKKSHF-MRVPVSSYSA-N 0 0 181.239 0.663 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C1(CO)CC1 597644238 346889660 /nfs/dbraw/zinc/88/96/60/346889660.db2.gz QMSQBDNOSGRZFR-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCCN1 597641423 346889717 /nfs/dbraw/zinc/88/97/17/346889717.db2.gz DAZBHBYPIXNUKN-ZETCQYMHSA-N 0 0 167.212 0.273 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)C1(CO)CC1 597645061 346889725 /nfs/dbraw/zinc/88/97/25/346889725.db2.gz ULCPAVRKPUJIFZ-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCCN1 597641422 346889733 /nfs/dbraw/zinc/88/97/33/346889733.db2.gz DAZBHBYPIXNUKN-SSDOTTSWSA-N 0 0 167.212 0.273 20 30 ACEDRN CC[C@H](C#N)C(=O)N(C)C1(CO)CC1 597645060 346889742 /nfs/dbraw/zinc/88/97/42/346889742.db2.gz ULCPAVRKPUJIFZ-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN CN(C(=O)CCCC#N)C1(CO)CC1 597641777 346889744 /nfs/dbraw/zinc/88/97/44/346889744.db2.gz BDFSPFPGBBOPJE-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@]1(C#N)CC1(C)C 597670120 346889794 /nfs/dbraw/zinc/88/97/94/346889794.db2.gz KYVZRCJDWNRJLO-XCBNKYQSSA-N 0 0 194.234 0.342 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]1(C#N)CC1(C)C 597670119 346889803 /nfs/dbraw/zinc/88/98/03/346889803.db2.gz KYVZRCJDWNRJLO-OIBJUYFYSA-N 0 0 194.234 0.342 20 30 ACEDRN N#CCCCC(=O)N1CCCCN1 597643753 346889827 /nfs/dbraw/zinc/88/98/27/346889827.db2.gz QZNHANKBWYXROL-UHFFFAOYSA-N 0 0 181.239 0.807 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)C1(CO)CC1 597644237 346889845 /nfs/dbraw/zinc/88/98/45/346889845.db2.gz QMSQBDNOSGRZFR-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]1(C#N)CC1(C)C 597670121 346889872 /nfs/dbraw/zinc/88/98/72/346889872.db2.gz KYVZRCJDWNRJLO-XVKPBYJWSA-N 0 0 194.234 0.342 20 30 ACEDRN N#CCC(=O)N1CCCCN1 597641997 346889876 /nfs/dbraw/zinc/88/98/76/346889876.db2.gz GPMKKBDVHWKCGG-UHFFFAOYSA-N 0 0 153.185 0.027 20 30 ACEDRN N#CC1CN(C(=O)c2ncc[nH]2)C1 597697578 346890317 /nfs/dbraw/zinc/89/03/17/346890317.db2.gz DJLWFVOSBISSGC-UHFFFAOYSA-N 0 0 176.179 0.005 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC(C)(C)C#N 597695732 346890399 /nfs/dbraw/zinc/89/03/99/346890399.db2.gz YACPESFZMKESAX-QMMMGPOBSA-N 0 0 196.250 0.541 20 30 ACEDRN N#CC1CN(C(=O)CCCF)C1 597697633 346890443 /nfs/dbraw/zinc/89/04/43/346890443.db2.gz FQQUIWMHNUFZEM-UHFFFAOYSA-N 0 0 170.187 0.718 20 30 ACEDRN CC[C@H](O)CNC(=O)[C@H](C)CC#N 597688472 346890465 /nfs/dbraw/zinc/89/04/65/346890465.db2.gz CHWSGTYTDRDOQT-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC(C)(C)C#N 597695731 346890473 /nfs/dbraw/zinc/89/04/73/346890473.db2.gz YACPESFZMKESAX-MRVPVSSYSA-N 0 0 196.250 0.541 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCOC1 597721285 346890678 /nfs/dbraw/zinc/89/06/78/346890678.db2.gz OPDHTPAEYHHWSL-UHFFFAOYSA-N 0 0 168.196 0.352 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CCOC1 597723575 346890857 /nfs/dbraw/zinc/89/08/57/346890857.db2.gz NZCHIELQYTWNDE-VIFPVBQESA-N 0 0 182.223 0.743 20 30 ACEDRN N#CC1(C(=O)N2CCOC2)CCCC1 597721049 346890932 /nfs/dbraw/zinc/89/09/32/346890932.db2.gz KDIGDTDUKLZVRT-UHFFFAOYSA-N 0 0 194.234 0.887 20 30 ACEDRN N#CCSCC(=O)N1CCOC1 597721360 346890951 /nfs/dbraw/zinc/89/09/51/346890951.db2.gz UYMCWLVLCCCTSP-UHFFFAOYSA-N 0 0 186.236 0.059 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CCOC1 597723574 346891058 /nfs/dbraw/zinc/89/10/58/346891058.db2.gz NZCHIELQYTWNDE-SECBINFHSA-N 0 0 182.223 0.743 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CCOC1 597724897 346891162 /nfs/dbraw/zinc/89/11/62/346891162.db2.gz UKWIGHWEVUICNZ-UHFFFAOYSA-N 0 0 182.223 0.743 20 30 ACEDRN N#CCCCC(=O)N1CCOC1 597725599 346891219 /nfs/dbraw/zinc/89/12/19/346891219.db2.gz YSTQFXNKFCUQBX-UHFFFAOYSA-N 0 0 168.196 0.497 20 30 ACEDRN N#C[C@H](CO)NC(=O)[C@]12CCC[C@H]1C2 597738237 346891483 /nfs/dbraw/zinc/89/14/83/346891483.db2.gz FEPOKNSTTRUTSS-XKSSXDPKSA-N 0 0 194.234 0.177 20 30 ACEDRN N#C[C@H](CO)NC(=O)[C@@]12CCC[C@@H]1C2 597738235 346891519 /nfs/dbraw/zinc/89/15/19/346891519.db2.gz FEPOKNSTTRUTSS-NQMVMOMDSA-N 0 0 194.234 0.177 20 30 ACEDRN C[C@H](CC#N)C(=O)N[C@@H]1CCC[C@H]1O 597758967 346892760 /nfs/dbraw/zinc/89/27/60/346892760.db2.gz YKMDNDXBGUAZEG-IWSPIJDZSA-N 0 0 196.250 0.566 20 30 ACEDRN N#CCC(=O)NCCC1CSC1 597789797 346892932 /nfs/dbraw/zinc/89/29/32/346892932.db2.gz REXHQWJGRPUOKV-UHFFFAOYSA-N 0 0 184.264 0.769 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(C)(C)CC#N 597763633 346892950 /nfs/dbraw/zinc/89/29/50/346892950.db2.gz PTIRLDVNDGGYCO-QMMMGPOBSA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(C)(C)CC#N 597763632 346892953 /nfs/dbraw/zinc/89/29/53/346892953.db2.gz PTIRLDVNDGGYCO-MRVPVSSYSA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CC[C@H](C#N)C1 597792174 346892989 /nfs/dbraw/zinc/89/29/89/346892989.db2.gz CPPWNHSGBJOBTK-DJLDLDEBSA-N 0 0 194.234 0.342 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(C#N)CCC1 597783863 346893047 /nfs/dbraw/zinc/89/30/47/346893047.db2.gz QFABBHZXQGGJKW-MRVPVSSYSA-N 0 0 194.234 0.343 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CC[C@H](C#N)C1 597792176 346893059 /nfs/dbraw/zinc/89/30/59/346893059.db2.gz CPPWNHSGBJOBTK-YIZRAAEISA-N 0 0 194.234 0.342 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(C#N)CCC1 597783864 346893076 /nfs/dbraw/zinc/89/30/76/346893076.db2.gz QFABBHZXQGGJKW-QMMMGPOBSA-N 0 0 194.234 0.343 20 30 ACEDRN C[C@@H](CC#N)C(=O)N[C@@H]1CCC[C@H]1O 597758966 346893080 /nfs/dbraw/zinc/89/30/80/346893080.db2.gz YKMDNDXBGUAZEG-DJLDLDEBSA-N 0 0 196.250 0.566 20 30 ACEDRN C=CCCNC(=O)[C@@H](C)CC(=O)OC 597971880 346893294 /nfs/dbraw/zinc/89/32/94/346893294.db2.gz KHEIJVRDIMCQBI-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCCNC(=O)[C@H](C)CC(=O)OC 597971879 346893329 /nfs/dbraw/zinc/89/33/29/346893329.db2.gz KHEIJVRDIMCQBI-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCCSCCNC(=O)CO 597968829 346893334 /nfs/dbraw/zinc/89/33/34/346893334.db2.gz MQAXCQYIJSKLLW-UHFFFAOYSA-N 0 0 189.280 0.404 20 30 ACEDRN C=CCCNC(=O)[C@H]1C[C@H]1C(=O)OC 597971683 346893361 /nfs/dbraw/zinc/89/33/61/346893361.db2.gz GWLIEUNBFVLBRG-JGVFFNPUSA-N 0 0 197.234 0.488 20 30 ACEDRN COCC1(N(C)C(=O)[C@@H](C)C#N)CC1 597940487 346893365 /nfs/dbraw/zinc/89/33/65/346893365.db2.gz JFNDEQVMZSIIJB-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC[C@@H](CC#N)C1 597906615 346893375 /nfs/dbraw/zinc/89/33/75/346893375.db2.gz YNOQXEWWQFMSID-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN COCC1(N(C)C(=O)[C@H](C)C#N)CC1 597940486 346893467 /nfs/dbraw/zinc/89/34/67/346893467.db2.gz JFNDEQVMZSIIJB-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](O)C(=O)N1CCC[C@H](CC#N)C1 597906616 346893498 /nfs/dbraw/zinc/89/34/98/346893498.db2.gz YNOQXEWWQFMSID-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC[C@H](CC#N)C1 597906618 346893502 /nfs/dbraw/zinc/89/35/02/346893502.db2.gz YNOQXEWWQFMSID-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CCCC[C@H]1O 597876912 346893520 /nfs/dbraw/zinc/89/35/20/346893520.db2.gz MWDQHQMUUPXWIU-DJLDLDEBSA-N 0 0 196.250 0.566 20 30 ACEDRN C=CCN(C(=O)CC#N)[C@H](C)COC 597955694 346893528 /nfs/dbraw/zinc/89/35/28/346893528.db2.gz ZHYCRFWVGXMNBD-SECBINFHSA-N 0 0 196.250 0.950 20 30 ACEDRN N#CC[C@@H]1CCCN(C(=O)CO)C1 597903085 346893600 /nfs/dbraw/zinc/89/36/00/346893600.db2.gz DVCHKJQEXUBSQS-QMMMGPOBSA-N 0 0 182.223 0.131 20 30 ACEDRN C=CCN(C(=O)CC#N)[C@@H](C)COC 597955696 346893606 /nfs/dbraw/zinc/89/36/06/346893606.db2.gz ZHYCRFWVGXMNBD-VIFPVBQESA-N 0 0 196.250 0.950 20 30 ACEDRN COCC1(N(C)C(=O)CC#N)CC1 597941056 346893640 /nfs/dbraw/zinc/89/36/40/346893640.db2.gz PJIKVYJJHGNLQL-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN N#CC[C@H]1CCCN(C(=O)CO)C1 597903081 346893675 /nfs/dbraw/zinc/89/36/75/346893675.db2.gz DVCHKJQEXUBSQS-MRVPVSSYSA-N 0 0 182.223 0.131 20 30 ACEDRN C[C@H](O)C(=O)N1CCC[C@@H](CC#N)C1 597906617 346893804 /nfs/dbraw/zinc/89/38/04/346893804.db2.gz YNOQXEWWQFMSID-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN COCC1(NC(=O)CC#N)CCCC1 597880933 346893807 /nfs/dbraw/zinc/89/38/07/346893807.db2.gz FIDWDHDKFYHHFK-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C=CCCNC(=O)C1(C(=O)OC)CC1 597972293 346893813 /nfs/dbraw/zinc/89/38/13/346893813.db2.gz OXWZVZPTTYTRRH-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC/C=C\CO 597992283 346893933 /nfs/dbraw/zinc/89/39/33/346893933.db2.gz LFAUYWALGZMLTC-LWTINBJPSA-N 0 0 196.250 0.591 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC/C=C/CO 597992285 346894000 /nfs/dbraw/zinc/89/40/00/346894000.db2.gz LFAUYWALGZMLTC-ORAHPGNNSA-N 0 0 196.250 0.591 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC/C=C\CO 597992287 346894200 /nfs/dbraw/zinc/89/42/00/346894200.db2.gz LFAUYWALGZMLTC-UMCURTJPSA-N 0 0 196.250 0.591 20 30 ACEDRN CC(C)(C#N)CC(=O)NC/C=C/CO 597991018 346894168 /nfs/dbraw/zinc/89/41/68/346894168.db2.gz CUICGKHJXCVBKZ-ONEGZZNKSA-N 0 0 196.250 0.591 20 30 ACEDRN CC(C)(C#N)CC(=O)NC/C=C\CO 597991017 346894193 /nfs/dbraw/zinc/89/41/93/346894193.db2.gz CUICGKHJXCVBKZ-ARJAWSKDSA-N 0 0 196.250 0.591 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC/C=C/CO 597992289 346894281 /nfs/dbraw/zinc/89/42/81/346894281.db2.gz LFAUYWALGZMLTC-YEZKRMTDSA-N 0 0 196.250 0.591 20 30 ACEDRN C[C@@H](NC(=O)CC#N)C1(CO)CC1 598037419 346894781 /nfs/dbraw/zinc/89/47/81/346894781.db2.gz ZMBVSVKHETUYCH-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN CCOCC(=O)N(C1CC1)[C@H](C)C#N 598123029 346894876 /nfs/dbraw/zinc/89/48/76/346894876.db2.gz ITQOOOVENOVICE-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H](C)C1(CO)CC1 598043096 346894899 /nfs/dbraw/zinc/89/48/99/346894899.db2.gz YOQRKOJCSGNFOR-HTQZYQBOSA-N 0 0 196.250 0.423 20 30 ACEDRN CCOCC(=O)N(C1CC1)[C@@H](C)C#N 598123030 346894923 /nfs/dbraw/zinc/89/49/23/346894923.db2.gz ITQOOOVENOVICE-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](NC(=O)CC#N)C1(CO)CC1 598037420 346894926 /nfs/dbraw/zinc/89/49/26/346894926.db2.gz ZMBVSVKHETUYCH-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H](C)C1(CO)CC1 598043099 346894964 /nfs/dbraw/zinc/89/49/64/346894964.db2.gz YOQRKOJCSGNFOR-YUMQZZPRSA-N 0 0 196.250 0.423 20 30 ACEDRN C=CCNC(=O)CCC(=O)NCCC 598109703 346895023 /nfs/dbraw/zinc/89/50/23/346895023.db2.gz HFTHDWIFKWOQGO-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H](C)C1(CO)CC1 598043097 346895040 /nfs/dbraw/zinc/89/50/40/346895040.db2.gz YOQRKOJCSGNFOR-JGVFFNPUSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H]1[C@H](C)O 598236933 346895538 /nfs/dbraw/zinc/89/55/38/346895538.db2.gz IYWQQJNFKVYKPO-XHNCKOQMSA-N 0 0 196.250 0.518 20 30 ACEDRN N#CCC(=O)NCCc1ccoc1 598203894 346895415 /nfs/dbraw/zinc/89/54/15/346895415.db2.gz HVRRXPMETAVRMH-UHFFFAOYSA-N 0 0 178.191 0.852 20 30 ACEDRN CO[C@H](C)C(=O)N(C1CC1)[C@@H](C)C#N 598133209 346895499 /nfs/dbraw/zinc/89/54/99/346895499.db2.gz WITIESLVPCYVPQ-JGVFFNPUSA-N 0 0 196.250 0.924 20 30 ACEDRN C=C[C@H](O)C(=O)N(C1CC1)[C@@H](C)C#N 598133863 346895511 /nfs/dbraw/zinc/89/55/11/346895511.db2.gz BWHAXPDCDZBREB-CBAPKCEASA-N 0 0 194.234 0.436 20 30 ACEDRN CO[C@@H](C)C(=O)N(C1CC1)[C@@H](C)C#N 598133212 346895547 /nfs/dbraw/zinc/89/55/47/346895547.db2.gz WITIESLVPCYVPQ-YUMQZZPRSA-N 0 0 196.250 0.924 20 30 ACEDRN CC[C@@H](O)CNC(=O)CCCC#N 598196645 346895557 /nfs/dbraw/zinc/89/55/57/346895557.db2.gz BTGTUUNJDXIAMI-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C1CC1)[C@@H](C)C#N 598133864 346895562 /nfs/dbraw/zinc/89/55/62/346895562.db2.gz BWHAXPDCDZBREB-IONNQARKSA-N 0 0 194.234 0.436 20 30 ACEDRN C[C@H](O)C(=O)N(C1CC1)[C@@H](C)C#N 598132351 346895566 /nfs/dbraw/zinc/89/55/66/346895566.db2.gz HSBOZYITHZDLIB-BQBZGAKWSA-N 0 0 182.223 0.270 20 30 ACEDRN C[C@@H](O)C(=O)N(C1CC1)[C@H](C)C#N 598132353 346895582 /nfs/dbraw/zinc/89/55/82/346895582.db2.gz HSBOZYITHZDLIB-RNFRBKRXSA-N 0 0 182.223 0.270 20 30 ACEDRN N#CCC(=O)NC[C@@H](CO)CC1CC1 598293283 346895592 /nfs/dbraw/zinc/89/55/92/346895592.db2.gz PLXVOTFCDQBXAW-VIFPVBQESA-N 0 0 196.250 0.425 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C1CC1)[C@H](C)C#N 598133865 346895606 /nfs/dbraw/zinc/89/56/06/346895606.db2.gz BWHAXPDCDZBREB-VXNVDRBHSA-N 0 0 194.234 0.436 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H]1[C@@H](C)O 598236932 346895607 /nfs/dbraw/zinc/89/56/07/346895607.db2.gz IYWQQJNFKVYKPO-IWSPIJDZSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@H](O)C(=O)N(C1CC1)[C@H](C)C#N 598132354 346895609 /nfs/dbraw/zinc/89/56/09/346895609.db2.gz HSBOZYITHZDLIB-RQJHMYQMSA-N 0 0 182.223 0.270 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@H](C)CC#N 598196653 346895610 /nfs/dbraw/zinc/89/56/10/346895610.db2.gz CHWSGTYTDRDOQT-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN CO[C@H](C)C(=O)N(C1CC1)[C@H](C)C#N 598133207 346895611 /nfs/dbraw/zinc/89/56/11/346895611.db2.gz WITIESLVPCYVPQ-HTQZYQBOSA-N 0 0 196.250 0.924 20 30 ACEDRN C=C[C@H](O)C(=O)N(C1CC1)[C@H](C)C#N 598133862 346895613 /nfs/dbraw/zinc/89/56/13/346895613.db2.gz BWHAXPDCDZBREB-APPZFPTMSA-N 0 0 194.234 0.436 20 30 ACEDRN CO[C@@H](C)C(=O)N(C1CC1)[C@H](C)C#N 598133210 346895650 /nfs/dbraw/zinc/89/56/50/346895650.db2.gz WITIESLVPCYVPQ-SFYZADRCSA-N 0 0 196.250 0.924 20 30 ACEDRN CC[C@@H](O)CNC(=O)CC(C)(C)C#N 598196941 346895663 /nfs/dbraw/zinc/89/56/63/346895663.db2.gz MXURYICTYPOTAG-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H]1[C@@H](C)O 598236930 346895674 /nfs/dbraw/zinc/89/56/74/346895674.db2.gz IYWQQJNFKVYKPO-DJLDLDEBSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@@H](C#N)N(C(=O)[C@@H](C)O)C1CC1 598132352 346895679 /nfs/dbraw/zinc/89/56/79/346895679.db2.gz HSBOZYITHZDLIB-NKWVEPMBSA-N 0 0 182.223 0.270 20 30 ACEDRN CC[C@@H](O)CNC(=O)[C@@H](C)CC#N 598196654 346895687 /nfs/dbraw/zinc/89/56/87/346895687.db2.gz CHWSGTYTDRDOQT-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](O)[C@H]1CCCN1C(=O)[C@H](C)C#N 598236931 346895710 /nfs/dbraw/zinc/89/57/10/346895710.db2.gz IYWQQJNFKVYKPO-HRDYMLBCSA-N 0 0 196.250 0.518 20 30 ACEDRN CCOCC(=O)N(CC)[C@@H](C)C#N 598347601 346896096 /nfs/dbraw/zinc/89/60/96/346896096.db2.gz WQFKQBZUPRGVJC-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(C(=O)[C@@H]1CCCO1)[C@@H](C)C#N 598346599 346896183 /nfs/dbraw/zinc/89/61/83/346896183.db2.gz MBNFCDOEMOPFIE-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN CCN(C(=O)COC)[C@H](C)C#N 598347877 346896178 /nfs/dbraw/zinc/89/61/78/346896178.db2.gz YWAWTNNNWNHNEW-SSDOTTSWSA-N 0 0 170.212 0.393 20 30 ACEDRN CCOCC(=O)N(CC)[C@H](C)C#N 598347600 346896236 /nfs/dbraw/zinc/89/62/36/346896236.db2.gz WQFKQBZUPRGVJC-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(C(=O)[C@H]1CCCO1)[C@H](C)C#N 598346600 346896248 /nfs/dbraw/zinc/89/62/48/346896248.db2.gz MBNFCDOEMOPFIE-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN N#CCC(=O)N1CC[C@H]2C[C@H]2C1 598330088 346896263 /nfs/dbraw/zinc/89/62/63/346896263.db2.gz LCOKYEGSXOXLRC-YUMQZZPRSA-N 0 0 164.208 0.768 20 30 ACEDRN CCN(C(=O)COC)[C@@H](C)C#N 598347878 346896336 /nfs/dbraw/zinc/89/63/36/346896336.db2.gz YWAWTNNNWNHNEW-ZETCQYMHSA-N 0 0 170.212 0.393 20 30 ACEDRN CCN(C(=O)[C@@H]1CCCO1)[C@H](C)C#N 598346597 346896340 /nfs/dbraw/zinc/89/63/40/346896340.db2.gz MBNFCDOEMOPFIE-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN N#CCC(=O)N1CC[C@@H]2C[C@@H]2C1 598330084 346896380 /nfs/dbraw/zinc/89/63/80/346896380.db2.gz LCOKYEGSXOXLRC-HTQZYQBOSA-N 0 0 164.208 0.768 20 30 ACEDRN CCN(C(=O)[C@H]1CCCO1)[C@@H](C)C#N 598346598 346896385 /nfs/dbraw/zinc/89/63/85/346896385.db2.gz MBNFCDOEMOPFIE-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN CCN(C(=O)CCOC)[C@H](C)C#N 598356362 346896781 /nfs/dbraw/zinc/89/67/81/346896781.db2.gz OQDMHUHVVVXMME-MRVPVSSYSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(C(=O)[C@@H](C)OC)[C@H](C)C#N 598356655 346896728 /nfs/dbraw/zinc/89/67/28/346896728.db2.gz UDZAXESTTKYBLF-HTQZYQBOSA-N 0 0 184.239 0.782 20 30 ACEDRN CCN(C(=O)[C@H]1CCOC1)[C@H](C)C#N 598356733 346896720 /nfs/dbraw/zinc/89/67/20/346896720.db2.gz VZOWOGNEEKAVOK-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCOCC(=O)N(CC)[C@@H](C)C#N 598359871 346896815 /nfs/dbraw/zinc/89/68/15/346896815.db2.gz NKKSUYXYKZSECF-VIFPVBQESA-N 0 0 196.250 0.950 20 30 ACEDRN CCN(C(=O)[C@H](C)OC)[C@@H](C)C#N 598356658 346896890 /nfs/dbraw/zinc/89/68/90/346896890.db2.gz UDZAXESTTKYBLF-YUMQZZPRSA-N 0 0 184.239 0.782 20 30 ACEDRN CCN(C(=O)[C@@H]1CCOC1)[C@@H](C)C#N 598356734 346896911 /nfs/dbraw/zinc/89/69/11/346896911.db2.gz VZOWOGNEEKAVOK-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(C(=O)[C@H](C)OC)[C@H](C)C#N 598356657 346896938 /nfs/dbraw/zinc/89/69/38/346896938.db2.gz UDZAXESTTKYBLF-SFYZADRCSA-N 0 0 184.239 0.782 20 30 ACEDRN CCN(C(=O)CCOC)[C@@H](C)C#N 598356363 346896952 /nfs/dbraw/zinc/89/69/52/346896952.db2.gz OQDMHUHVVVXMME-QMMMGPOBSA-N 0 0 184.239 0.783 20 30 ACEDRN CCN(C(=O)[C@H]1CCOC1)[C@@H](C)C#N 598356735 346896958 /nfs/dbraw/zinc/89/69/58/346896958.db2.gz VZOWOGNEEKAVOK-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(C(=O)[C@@H](C)OC)[C@@H](C)C#N 598356656 346896998 /nfs/dbraw/zinc/89/69/98/346896998.db2.gz UDZAXESTTKYBLF-JGVFFNPUSA-N 0 0 184.239 0.782 20 30 ACEDRN C=CCOCC(=O)N(CC)[C@H](C)C#N 598359869 346897001 /nfs/dbraw/zinc/89/70/01/346897001.db2.gz NKKSUYXYKZSECF-SECBINFHSA-N 0 0 196.250 0.950 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1([C@H](C)O)CC1 598387983 346897376 /nfs/dbraw/zinc/89/73/76/346897376.db2.gz WBYYLOUTYKMNBI-JGVFFNPUSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H](O)C1(NC(=O)[C@H](C)C#N)CC1 598384746 346897404 /nfs/dbraw/zinc/89/74/04/346897404.db2.gz RGLQYGPMVHQTDQ-RQJHMYQMSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1([C@@H](C)O)CC1 598384744 346897453 /nfs/dbraw/zinc/89/74/53/346897453.db2.gz RGLQYGPMVHQTDQ-NKWVEPMBSA-N 0 0 182.223 0.176 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1([C@@H](C)O)CC1 598387982 346897461 /nfs/dbraw/zinc/89/74/61/346897461.db2.gz WBYYLOUTYKMNBI-HTQZYQBOSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1([C@@H](C)O)CC1 598387984 346897496 /nfs/dbraw/zinc/89/74/96/346897496.db2.gz WBYYLOUTYKMNBI-SFYZADRCSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H](O)C1(NC(=O)CCCC#N)CC1 598383755 346897514 /nfs/dbraw/zinc/89/75/14/346897514.db2.gz IQEXDIOQSKQFEQ-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN C[C@H](C#N)C(=O)NC1([C@@H](C)O)CC1 598384745 346897548 /nfs/dbraw/zinc/89/75/48/346897548.db2.gz RGLQYGPMVHQTDQ-RNFRBKRXSA-N 0 0 182.223 0.176 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1([C@H](C)O)CC1 598387985 346897620 /nfs/dbraw/zinc/89/76/20/346897620.db2.gz WBYYLOUTYKMNBI-YUMQZZPRSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@@H](O)C1(NC(=O)CCCC#N)CC1 598383754 346897655 /nfs/dbraw/zinc/89/76/55/346897655.db2.gz IQEXDIOQSKQFEQ-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1([C@H](C)O)CC1 598384743 346897748 /nfs/dbraw/zinc/89/77/48/346897748.db2.gz RGLQYGPMVHQTDQ-BQBZGAKWSA-N 0 0 182.223 0.176 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](C#N)CC 598460124 346898156 /nfs/dbraw/zinc/89/81/56/346898156.db2.gz QHXVLUWRDXRNFS-JGVFFNPUSA-N 0 0 182.223 0.199 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(C#N)CCC1 598459184 346898174 /nfs/dbraw/zinc/89/81/74/346898174.db2.gz DUIWLXMKNMGGOY-MRVPVSSYSA-N 0 0 194.234 0.343 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@](C)(C#N)CC 598459515 346898177 /nfs/dbraw/zinc/89/81/77/346898177.db2.gz HMLHFXZMQSXWDR-SCZZXKLOSA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@H](CO)NC(=O)CC(C)(C)C#N 598459758 346898191 /nfs/dbraw/zinc/89/81/91/346898191.db2.gz LZTSSVWWOCPVES-MRVPVSSYSA-N 0 0 196.250 0.589 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)CC#N 598458393 346898195 /nfs/dbraw/zinc/89/81/95/346898195.db2.gz KQRBPGYUGHHCRK-SVRRBLITSA-N 0 0 168.196 0.194 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](C#N)CC 598460123 346898200 /nfs/dbraw/zinc/89/82/00/346898200.db2.gz QHXVLUWRDXRNFS-HTQZYQBOSA-N 0 0 182.223 0.199 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)[C@H](C)C#N 598459091 346898269 /nfs/dbraw/zinc/89/82/69/346898269.db2.gz OZSAZCWNDVTKML-BHNWBGBOSA-N 0 0 182.223 0.440 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@](C)(C#N)CC 598459514 346898322 /nfs/dbraw/zinc/89/83/22/346898322.db2.gz HMLHFXZMQSXWDR-PSASIEDQSA-N 0 0 196.250 0.589 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)C[C@@]1(C)CO 598440309 346898348 /nfs/dbraw/zinc/89/83/48/346898348.db2.gz HAZNJSMXBCQLFR-WPRPVWTQSA-N 0 0 196.250 0.377 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H]1C[C@]1(C)OC 598459151 346898366 /nfs/dbraw/zinc/89/83/66/346898366.db2.gz QKUMYPIGZHTHFS-XKSSXDPKSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)C[C@]1(C)CO 598440306 346898390 /nfs/dbraw/zinc/89/83/90/346898390.db2.gz HAZNJSMXBCQLFR-PSASIEDQSA-N 0 0 196.250 0.377 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)CCCC#N 598458083 346898398 /nfs/dbraw/zinc/89/83/98/346898398.db2.gz ILLYMJDESVTJAO-SCZZXKLOSA-N 0 0 196.250 0.974 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)[C@@H](C)C#N 598459092 346898432 /nfs/dbraw/zinc/89/84/32/346898432.db2.gz OZSAZCWNDVTKML-OOZYFLPDSA-N 0 0 182.223 0.440 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H]1C[C@]1(C)OC 598459150 346898462 /nfs/dbraw/zinc/89/84/62/346898462.db2.gz QKUMYPIGZHTHFS-MRTMQBJTSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)C[C@@]1(C)CO 598440307 346898514 /nfs/dbraw/zinc/89/85/14/346898514.db2.gz HAZNJSMXBCQLFR-SCZZXKLOSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)C[C@]1(C)CO 598440308 346898551 /nfs/dbraw/zinc/89/85/51/346898551.db2.gz HAZNJSMXBCQLFR-WCBMZHEXSA-N 0 0 196.250 0.377 20 30 ACEDRN CO[C@@]1(C)C[C@H]1NC(=O)C(C)(C)C#N 598461567 346898563 /nfs/dbraw/zinc/89/85/63/346898563.db2.gz SXPLLEXAVGSIID-XCBNKYQSSA-N 0 0 196.250 0.830 20 30 ACEDRN CCn1nccc1CNC(=O)CC#N 598566340 346898754 /nfs/dbraw/zinc/89/87/54/346898754.db2.gz WXBQKEKQERPVGL-UHFFFAOYSA-N 0 0 192.222 0.433 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H]1C[C@H](O)C1 598530501 346898766 /nfs/dbraw/zinc/89/87/66/346898766.db2.gz SJAMNNQJCYWITL-FXQIFTODSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@H]1CCN(CC#N)C[C@H]1CO 598645883 346898792 /nfs/dbraw/zinc/89/87/92/346898792.db2.gz OZVFVWDILYBZLT-IUCAKERBSA-N 0 0 168.240 0.460 20 30 ACEDRN N#CCCCC(=O)N[C@H]1C[C@H](O)C1 598527923 346898795 /nfs/dbraw/zinc/89/87/95/346898795.db2.gz MADAJUIPJQIATB-ZKCHVHJHSA-N 0 0 182.223 0.320 20 30 ACEDRN C[C@@H]1CCN(CCC#N)C[C@H]1CO 598646357 346898800 /nfs/dbraw/zinc/89/88/00/346898800.db2.gz RYECCUMQLNTYLN-ZJUUUORDSA-N 0 0 182.267 0.850 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N[C@H]1C[C@H](O)C1 598527604 346898848 /nfs/dbraw/zinc/89/88/48/346898848.db2.gz FUTVJGDNNUGTCV-NRPADANISA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H]1CCN(CC#N)C[C@@H]1CO 598645882 346898891 /nfs/dbraw/zinc/89/88/91/346898891.db2.gz OZVFVWDILYBZLT-DTWKUNHWSA-N 0 0 168.240 0.460 20 30 ACEDRN C[C@H]1CCN(CCC#N)C[C@@H]1CO 598646356 346898914 /nfs/dbraw/zinc/89/89/14/346898914.db2.gz RYECCUMQLNTYLN-VHSXEESVSA-N 0 0 182.267 0.850 20 30 ACEDRN C[C@H]1CCN(CCC#N)C[C@H]1CO 598646355 346898925 /nfs/dbraw/zinc/89/89/25/346898925.db2.gz RYECCUMQLNTYLN-UWVGGRQHSA-N 0 0 182.267 0.850 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N[C@H]1C[C@H](O)C1 598527603 346898975 /nfs/dbraw/zinc/89/89/75/346898975.db2.gz FUTVJGDNNUGTCV-NQMVMOMDSA-N 0 0 196.250 0.566 20 30 ACEDRN Cn1ccnc(SCCC#N)c1=O 598629372 346899031 /nfs/dbraw/zinc/89/90/31/346899031.db2.gz JACSMXAMIZUJSV-UHFFFAOYSA-N 0 0 195.247 0.786 20 30 ACEDRN N#CC1(C(=O)N[C@H]2C[C@H](O)C2)CCC1 598527883 346899050 /nfs/dbraw/zinc/89/90/50/346899050.db2.gz JLQDUOBQGILBGH-ZKCHVHJHSA-N 0 0 194.234 0.320 20 30 ACEDRN C[C@@H]1CCN(CC#N)C[C@@H]1CO 598645884 346899106 /nfs/dbraw/zinc/89/91/06/346899106.db2.gz OZVFVWDILYBZLT-RKDXNWHRSA-N 0 0 168.240 0.460 20 30 ACEDRN C[C@H](C#N)C(=O)NCCOCCF 598562364 346899116 /nfs/dbraw/zinc/89/91/16/346899116.db2.gz VNSFHPLUIFIAFX-SSDOTTSWSA-N 0 0 188.202 0.248 20 30 ACEDRN CN(CC#N)C[C@H](O)CC(C)(C)C#N 598591236 346899153 /nfs/dbraw/zinc/89/91/53/346899153.db2.gz XGNIXXQFZOPFCF-SECBINFHSA-N 0 0 195.266 0.743 20 30 ACEDRN CN(CC#N)C[C@@H](O)CC(C)(C)C#N 598591237 346899191 /nfs/dbraw/zinc/89/91/91/346899191.db2.gz XGNIXXQFZOPFCF-VIFPVBQESA-N 0 0 195.266 0.743 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1C[C@H](O)C1 598530499 346899197 /nfs/dbraw/zinc/89/91/97/346899197.db2.gz SJAMNNQJCYWITL-BWZBUEFSSA-N 0 0 182.223 0.176 20 30 ACEDRN N#CCC(=O)NCCOCCF 598560198 346899202 /nfs/dbraw/zinc/89/92/02/346899202.db2.gz MHGCJOUCUBQMCB-UHFFFAOYSA-N 0 0 174.175 0.002 20 30 ACEDRN C[C@@H]1CCN(CC#N)C[C@H]1CO 598645881 346899228 /nfs/dbraw/zinc/89/92/28/346899228.db2.gz OZVFVWDILYBZLT-BDAKNGLRSA-N 0 0 168.240 0.460 20 30 ACEDRN CC(C)(C#N)C(=O)N[C@H]1C[C@H](O)C1 598530793 346899312 /nfs/dbraw/zinc/89/93/12/346899312.db2.gz YMNHWZORZZAFHY-LJGSYFOKSA-N 0 0 182.223 0.176 20 30 ACEDRN CC(C)(C#N)CC(=O)N[C@H]1C[C@H](O)C1 598528735 346899349 /nfs/dbraw/zinc/89/93/49/346899349.db2.gz ZWMDRPINQBNTFS-ZKCHVHJHSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCOCCF 598562374 346899355 /nfs/dbraw/zinc/89/93/55/346899355.db2.gz VNSFHPLUIFIAFX-ZETCQYMHSA-N 0 0 188.202 0.248 20 30 ACEDRN COc1cc(C(=O)NCC#N)sn1 598689529 346899622 /nfs/dbraw/zinc/89/96/22/346899622.db2.gz HXUJWYBRUUBBLS-UHFFFAOYSA-N 0 0 197.219 0.405 20 30 ACEDRN CC(C)(C#N)C[C@H](O)Cn1ccnn1 598705573 346899683 /nfs/dbraw/zinc/89/96/83/346899683.db2.gz KTFSIAMAMVNMQY-QMMMGPOBSA-N 0 0 194.238 0.579 20 30 ACEDRN CC1(C)CC[C@@H](CO)N(CC#N)C1 598648117 346899764 /nfs/dbraw/zinc/89/97/64/346899764.db2.gz NULQXFXMKYSVED-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(C)CC[C@H](CO)N(CC#N)C1 598648115 346899812 /nfs/dbraw/zinc/89/98/12/346899812.db2.gz NULQXFXMKYSVED-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN Cc1nc(C)c(C(=O)NCC#N)[nH]1 598690298 346899887 /nfs/dbraw/zinc/89/98/87/346899887.db2.gz MWBUTNBRVWQFLZ-UHFFFAOYSA-N 0 0 178.195 0.280 20 30 ACEDRN CC(C)(C#N)C[C@@H](O)Cn1ccnn1 598705570 346899950 /nfs/dbraw/zinc/89/99/50/346899950.db2.gz KTFSIAMAMVNMQY-MRVPVSSYSA-N 0 0 194.238 0.579 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CC(C)(C)CO 598738388 346900346 /nfs/dbraw/zinc/90/03/46/346900346.db2.gz QXTOUAPPLDQMOQ-QMMMGPOBSA-N 0 0 198.266 0.623 20 30 ACEDRN C=CCCNC(=O)C[S@](=O)CC 598769666 346900479 /nfs/dbraw/zinc/90/04/79/346900479.db2.gz QBMMVZNHRXYLEB-GFCCVEGCSA-N 0 0 189.280 0.447 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CC(C)(C)CO 598738387 346900498 /nfs/dbraw/zinc/90/04/98/346900498.db2.gz QXTOUAPPLDQMOQ-MRVPVSSYSA-N 0 0 198.266 0.623 20 30 ACEDRN C=CCCNC(=O)C[S@@](=O)CC 598769673 346900622 /nfs/dbraw/zinc/90/06/22/346900622.db2.gz QBMMVZNHRXYLEB-LBPRGKRZSA-N 0 0 189.280 0.447 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)C[C@H]1CO 598909335 346900900 /nfs/dbraw/zinc/90/09/00/346900900.db2.gz JADNIYLDRWJXPF-BDAKNGLRSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)C[C@H]1CO 598909339 346901175 /nfs/dbraw/zinc/90/11/75/346901175.db2.gz JADNIYLDRWJXPF-IUCAKERBSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)C[C@@H]1CO 598909337 346901303 /nfs/dbraw/zinc/90/13/03/346901303.db2.gz JADNIYLDRWJXPF-DTWKUNHWSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1CO 598909340 346901325 /nfs/dbraw/zinc/90/13/25/346901325.db2.gz JADNIYLDRWJXPF-RKDXNWHRSA-N 0 0 196.250 0.377 20 30 ACEDRN CCO[C@@H](C(=O)N[C@@H](C)C#N)C1CC1 599187021 346901696 /nfs/dbraw/zinc/90/16/96/346901696.db2.gz CNFXVWOXXFEZCB-IONNQARKSA-N 0 0 196.250 0.830 20 30 ACEDRN COC1CC(C(=O)N[C@@H](C)CC#N)C1 599222303 346901706 /nfs/dbraw/zinc/90/17/06/346901706.db2.gz VKHSICPXYNFQGJ-UEJVZZJDSA-N 0 0 196.250 0.830 20 30 ACEDRN CCO[C@H](C(=O)N[C@@H](C)C#N)C1CC1 599187020 346901736 /nfs/dbraw/zinc/90/17/36/346901736.db2.gz CNFXVWOXXFEZCB-CBAPKCEASA-N 0 0 196.250 0.830 20 30 ACEDRN COc1nc(C(=O)N[C@H](C)C#N)co1 599187692 346901847 /nfs/dbraw/zinc/90/18/47/346901847.db2.gz KKMCPHVWXBUEMW-RXMQYKEDSA-N 0 0 195.178 0.325 20 30 ACEDRN COc1nc(C(=O)N[C@@H](C)C#N)co1 599187697 346901862 /nfs/dbraw/zinc/90/18/62/346901862.db2.gz KKMCPHVWXBUEMW-YFKPBYRVSA-N 0 0 195.178 0.325 20 30 ACEDRN COC1CC(C(=O)N[C@@H](C)C#N)C1 599189096 346901970 /nfs/dbraw/zinc/90/19/70/346901970.db2.gz WSFXMKJYHSOUFY-KKMMWDRVSA-N 0 0 182.223 0.440 20 30 ACEDRN COC1CC(C(=O)N(C)CCC#N)C1 599151470 346902045 /nfs/dbraw/zinc/90/20/45/346902045.db2.gz QSEKJQCOGCWCDH-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN COC1CC(C(=O)N[C@H](C)CC#N)C1 599222302 346902060 /nfs/dbraw/zinc/90/20/60/346902060.db2.gz VKHSICPXYNFQGJ-AFPNSQJFSA-N 0 0 196.250 0.830 20 30 ACEDRN COC1CC(C(=O)N(C)CC#N)C1 599227198 346902573 /nfs/dbraw/zinc/90/25/73/346902573.db2.gz XZXVHZLSOYTBLA-UHFFFAOYSA-N 0 0 182.223 0.393 20 30 ACEDRN CCn1cc(C(=O)NCC#N)c(C)n1 599233288 346902577 /nfs/dbraw/zinc/90/25/77/346902577.db2.gz QEHOQCPMMKADFP-UHFFFAOYSA-N 0 0 192.222 0.465 20 30 ACEDRN CCO[C@H](C(=O)NCC#N)C1CC1 599232991 346902581 /nfs/dbraw/zinc/90/25/81/346902581.db2.gz LLODEFBAXBTRIR-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN CCO[C@@H](C(=O)N(C)CC#N)C1CC1 599227153 346902607 /nfs/dbraw/zinc/90/26/07/346902607.db2.gz VAMISXWFLIFSSA-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN CN(CC#N)CC(=O)NCC(C)(C)C 599280313 346902630 /nfs/dbraw/zinc/90/26/30/346902630.db2.gz GANLCMQYNZGIRE-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CCO[C@H](C(=O)N(C)CC#N)C1CC1 599227154 346902648 /nfs/dbraw/zinc/90/26/48/346902648.db2.gz VAMISXWFLIFSSA-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1CC(OC)C1 599237738 346902665 /nfs/dbraw/zinc/90/26/65/346902665.db2.gz KMVOQODOHRPMAV-QJAFJHJLSA-N 0 0 196.250 0.830 20 30 ACEDRN CCN(CC#N)Cc1cnns1 599281774 346902797 /nfs/dbraw/zinc/90/27/97/346902797.db2.gz LSNAEZXIGDOCSO-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN COC(=O)CCCCN(C)CC#N 599281457 346902844 /nfs/dbraw/zinc/90/28/44/346902844.db2.gz UMXQHMLXTOFQRK-UHFFFAOYSA-N 0 0 184.239 0.785 20 30 ACEDRN CCC[C@@H](OCC)C(=O)NCC#N 599234557 346902936 /nfs/dbraw/zinc/90/29/36/346902936.db2.gz WREMMOHYZSJXNI-MRVPVSSYSA-N 0 0 184.239 0.831 20 30 ACEDRN CCO[C@@H](C(=O)NCC#N)C1CC1 599232990 346902972 /nfs/dbraw/zinc/90/29/72/346902972.db2.gz LLODEFBAXBTRIR-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN CCC(C#N)(CC)C(=O)NCC#N 599232834 346902984 /nfs/dbraw/zinc/90/29/84/346902984.db2.gz JQVJVLZKCDGEEG-UHFFFAOYSA-N 0 0 179.223 0.956 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1CC(OC)C1 599237737 346903085 /nfs/dbraw/zinc/90/30/85/346903085.db2.gz KMVOQODOHRPMAV-MGURRDGZSA-N 0 0 196.250 0.830 20 30 ACEDRN CCC[C@H](OCC)C(=O)NCC#N 599234568 346903233 /nfs/dbraw/zinc/90/32/33/346903233.db2.gz WREMMOHYZSJXNI-QMMMGPOBSA-N 0 0 184.239 0.831 20 30 ACEDRN COC1CC(C(=O)NC[C@@H](C)C#N)C1 599429280 346904038 /nfs/dbraw/zinc/90/40/38/346904038.db2.gz ULVOLPIXPUMWOR-UEJVZZJDSA-N 0 0 196.250 0.687 20 30 ACEDRN COC1CC(C(=O)NC[C@H](C)C#N)C1 599429279 346904053 /nfs/dbraw/zinc/90/40/53/346904053.db2.gz ULVOLPIXPUMWOR-AFPNSQJFSA-N 0 0 196.250 0.687 20 30 ACEDRN COC1CC(C(=O)NC(C)(C)C#N)C1 599398786 346904091 /nfs/dbraw/zinc/90/40/91/346904091.db2.gz DNEMQMLGBJWPHX-UHFFFAOYSA-N 0 0 196.250 0.830 20 30 ACEDRN COC(=O)[C@H](C)N(C)CC1(C#N)CC1 599574976 346904479 /nfs/dbraw/zinc/90/44/79/346904479.db2.gz FERHYFHJSSHAEX-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCNC(=O)C[NH+](C1CC1)C1CC1 599600362 346904606 /nfs/dbraw/zinc/90/46/06/346904606.db2.gz RNUCRIYWUSYFGY-UHFFFAOYSA-N 0 0 193.250 0.253 20 30 ACEDRN CN(CC#N)C[C@H]1C[C@@H](O)C1 599672368 346905333 /nfs/dbraw/zinc/90/53/33/346905333.db2.gz NGUMYYYMOYCOHX-OCAPTIKFSA-N 0 0 154.213 0.213 20 30 ACEDRN CC(=O)NC[C@H]1CCCCN1CC#N 599703297 346905546 /nfs/dbraw/zinc/90/55/46/346905546.db2.gz OVAXEFSMQNZTAS-SNVBAGLBSA-N 0 0 195.266 0.501 20 30 ACEDRN CC(=O)NC[C@@H]1CCCCN1CC#N 599703295 346905687 /nfs/dbraw/zinc/90/56/87/346905687.db2.gz OVAXEFSMQNZTAS-JTQLQIEISA-N 0 0 195.266 0.501 20 30 ACEDRN Cc1c[nH]c(CNC[C@@H](C)C#N)n1 600145956 346906152 /nfs/dbraw/zinc/90/61/52/346906152.db2.gz SJKAOULMONFXGY-ZETCQYMHSA-N 0 0 178.239 0.967 20 30 ACEDRN COC1CC(C(=O)NCCCC#N)C1 599750722 346906327 /nfs/dbraw/zinc/90/63/27/346906327.db2.gz MIJZQLFPQQJQMB-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1c[nH]c(CNC[C@H](C)C#N)n1 600145953 346906596 /nfs/dbraw/zinc/90/65/96/346906596.db2.gz SJKAOULMONFXGY-SSDOTTSWSA-N 0 0 178.239 0.967 20 30 ACEDRN C=CC1CCN(c2nnnn2C)CC1 599941674 346906672 /nfs/dbraw/zinc/90/66/72/346906672.db2.gz ZQKYMQRYUUUQAA-UHFFFAOYSA-N 0 0 193.254 0.613 20 30 ACEDRN Cc1nc(CN(C)CC#N)[nH]c1C 600111511 346906717 /nfs/dbraw/zinc/90/67/17/346906717.db2.gz IVVAIKCDQWNCTJ-UHFFFAOYSA-N 0 0 178.239 0.982 20 30 ACEDRN COc1cc(NC(=O)[C@H](C)C#N)[nH]n1 600256551 346907549 /nfs/dbraw/zinc/90/75/49/346907549.db2.gz SIVBXQRSSMPPRH-RXMQYKEDSA-N 0 0 194.194 0.516 20 30 ACEDRN COc1cc(NC(=O)[C@@H](C)C#N)[nH]n1 600256554 346907761 /nfs/dbraw/zinc/90/77/61/346907761.db2.gz SIVBXQRSSMPPRH-YFKPBYRVSA-N 0 0 194.194 0.516 20 30 ACEDRN CC(C)CC[C@H](CO)NC(=O)CC#N 600306383 346907793 /nfs/dbraw/zinc/90/77/93/346907793.db2.gz HVEWJYNGPPUKQP-SECBINFHSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)CC[C@@H](CO)NC(=O)CC#N 600306386 346907801 /nfs/dbraw/zinc/90/78/01/346907801.db2.gz HVEWJYNGPPUKQP-VIFPVBQESA-N 0 0 198.266 0.813 20 30 ACEDRN COC(=O)[C@H](C)N(C)C(=O)[C@H](C)C#N 600317934 346907871 /nfs/dbraw/zinc/90/78/71/346907871.db2.gz HWYVNUODLFILID-RQJHMYQMSA-N 0 0 198.222 0.166 20 30 ACEDRN C=CCCC(=O)N(C)[C@@H](C)C(=O)OC 600318036 346907926 /nfs/dbraw/zinc/90/79/26/346907926.db2.gz YZSGGQSBIKUXKU-QMMMGPOBSA-N 0 0 199.250 0.973 20 30 ACEDRN N#CCC(=O)Nc1cnn(CCF)c1 600314447 346907953 /nfs/dbraw/zinc/90/79/53/346907953.db2.gz VDQMQHDTROIWTG-UHFFFAOYSA-N 0 0 196.185 0.705 20 30 ACEDRN COC(=O)[C@H](C)N(C)C(=O)[C@@H](C)C#N 600317933 346908000 /nfs/dbraw/zinc/90/80/00/346908000.db2.gz HWYVNUODLFILID-BQBZGAKWSA-N 0 0 198.222 0.166 20 30 ACEDRN N#CC1(CSCCC(N)=O)CC1 600604702 346911551 /nfs/dbraw/zinc/91/15/51/346911551.db2.gz DOHQJIFAXLERJM-UHFFFAOYSA-N 0 0 184.264 0.899 20 30 ACEDRN COCC#CCSCCC(N)=O 600607648 346911573 /nfs/dbraw/zinc/91/15/73/346911573.db2.gz XOJSMEZDULKQDH-UHFFFAOYSA-N 0 0 187.264 0.245 20 30 ACEDRN CCn1nncc1CN[C@H](C)CC#N 600598796 346911710 /nfs/dbraw/zinc/91/17/10/346911710.db2.gz FBBCTWMXCZKXSU-MRVPVSSYSA-N 0 0 193.254 0.690 20 30 ACEDRN CC#CCSCCC(N)=O 600606646 346911748 /nfs/dbraw/zinc/91/17/48/346911748.db2.gz PSERRLIJMGPQFF-UHFFFAOYSA-N 0 0 157.238 0.618 20 30 ACEDRN CCn1nncc1CN[C@@H](C)CC#N 600598806 346911786 /nfs/dbraw/zinc/91/17/86/346911786.db2.gz FBBCTWMXCZKXSU-QMMMGPOBSA-N 0 0 193.254 0.690 20 30 ACEDRN C=CCOCCSCCC(N)=O 600607204 346911803 /nfs/dbraw/zinc/91/18/03/346911803.db2.gz VEZGTTCYGKRZCZ-UHFFFAOYSA-N 0 0 189.280 0.798 20 30 ACEDRN C=C[C@@H](N[C@H]1C[C@H](OC)C1)C(=O)OC 600615493 346912186 /nfs/dbraw/zinc/91/21/86/346912186.db2.gz PBTRXAXCPXEBKX-IWSPIJDZSA-N 0 0 199.250 0.481 20 30 ACEDRN C=C[C@H](N[C@H]1C[C@H](OC)C1)C(=O)OC 600615491 346912477 /nfs/dbraw/zinc/91/24/77/346912477.db2.gz PBTRXAXCPXEBKX-CIUDSAMLSA-N 0 0 199.250 0.481 20 30 ACEDRN CCC(O)(CC)CN(C)C(=O)CC#N 600765614 346916583 /nfs/dbraw/zinc/91/65/83/346916583.db2.gz DJLPSGXNSZGRSU-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)C(C)(C)C#N)C1 600776504 346917161 /nfs/dbraw/zinc/91/71/61/346917161.db2.gz QQWLXVNICVZMKC-ZKCHVHJHSA-N 0 0 196.250 0.830 20 30 ACEDRN N#CCCCC(=O)N1C[C@@H]2C[C@H]1CO2 600779051 346917252 /nfs/dbraw/zinc/91/72/52/346917252.db2.gz OBORMPPERCYRFW-IUCAKERBSA-N 0 0 194.234 0.680 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)CC#N)C1 600772439 346917269 /nfs/dbraw/zinc/91/72/69/346917269.db2.gz MBGHHQJRCYGTPN-LJGSYFOKSA-N 0 0 168.196 0.194 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H]1C[C@H](OC)C1 600772277 346917277 /nfs/dbraw/zinc/91/72/77/346917277.db2.gz KHIOGJNMTJZFBU-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](CC#N)C(=O)N1C[C@@H]2C[C@H]1CO2 600779231 346917292 /nfs/dbraw/zinc/91/72/92/346917292.db2.gz QYAIHMDMGNDJOE-VGMNWLOBSA-N 0 0 194.234 0.536 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)[C@@H](C)C#N)C1 600777025 346917320 /nfs/dbraw/zinc/91/73/20/346917320.db2.gz VBESSPQFOSZGRN-FXQIFTODSA-N 0 0 182.223 0.440 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H]1C[C@H](OC)C1 600772275 346917366 /nfs/dbraw/zinc/91/73/66/346917366.db2.gz KHIOGJNMTJZFBU-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)(C#N)C(=O)N1C[C@@H]2C[C@H]1CO2 600775001 346917488 /nfs/dbraw/zinc/91/74/88/346917488.db2.gz ILZAYCLJDJZPFZ-YUMQZZPRSA-N 0 0 194.234 0.536 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)CCCC#N)C1 600772466 346917544 /nfs/dbraw/zinc/91/75/44/346917544.db2.gz MTWPCXXIHBGYTO-KYZUINATSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](CC#N)C(=O)N1C[C@@H]2C[C@H]1CO2 600779230 346917599 /nfs/dbraw/zinc/91/75/99/346917599.db2.gz QYAIHMDMGNDJOE-CIUDSAMLSA-N 0 0 194.234 0.536 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)[C@H](C)C#N)C1 600777011 346917604 /nfs/dbraw/zinc/91/76/04/346917604.db2.gz VBESSPQFOSZGRN-BWZBUEFSSA-N 0 0 182.223 0.440 20 30 ACEDRN CNC(=O)NCC1(C#N)CCC1 600875127 346917637 /nfs/dbraw/zinc/91/76/37/346917637.db2.gz VAMSCWMVRICDLW-UHFFFAOYSA-N 0 0 167.212 0.609 20 30 ACEDRN CSCc1cn(CC#N)nn1 600972161 346917915 /nfs/dbraw/zinc/91/79/15/346917915.db2.gz AYPNGFIUUHJFSZ-UHFFFAOYSA-N 0 0 168.225 0.665 20 30 ACEDRN Cn1nccc1-c1cn(CC#N)nn1 600972302 346917918 /nfs/dbraw/zinc/91/79/18/346917918.db2.gz FLVSTRLNFLYNNG-UHFFFAOYSA-N 0 0 188.194 0.202 20 30 ACEDRN CC[C@@](C)(O)Cc1cn(CC#N)nn1 600972930 346917972 /nfs/dbraw/zinc/91/79/72/346917972.db2.gz OSBJQWUCSCTKDZ-SECBINFHSA-N 0 0 194.238 0.505 20 30 ACEDRN CC(C)[C@H](O)Cc1cn(CC#N)nn1 600972439 346918005 /nfs/dbraw/zinc/91/80/05/346918005.db2.gz KEWFCGFXHYOCBY-SECBINFHSA-N 0 0 194.238 0.361 20 30 ACEDRN N#CCn1cc(Cn2cccn2)nn1 600973649 346918046 /nfs/dbraw/zinc/91/80/46/346918046.db2.gz VXWIESZPCSNDKA-UHFFFAOYSA-N 0 0 188.194 0.046 20 30 ACEDRN N#CCn1cc(CCCCCO)nn1 600973199 346918060 /nfs/dbraw/zinc/91/80/60/346918060.db2.gz RHTIIJHZPABSLJ-UHFFFAOYSA-N 0 0 194.238 0.507 20 30 ACEDRN CC(C)[C@@H](O)Cc1cn(CC#N)nn1 600972440 346918077 /nfs/dbraw/zinc/91/80/77/346918077.db2.gz KEWFCGFXHYOCBY-VIFPVBQESA-N 0 0 194.238 0.361 20 30 ACEDRN COC(C)(C)c1cn(CC#N)nn1 600972279 346918107 /nfs/dbraw/zinc/91/81/07/346918107.db2.gz DJBTUKQEMRGWCA-UHFFFAOYSA-N 0 0 180.211 0.683 20 30 ACEDRN C/C=C\c1cn(CC#N)nn1 600972155 346918114 /nfs/dbraw/zinc/91/81/14/346918114.db2.gz AWQLDULOGJVZCC-IHWYPQMZSA-N 0 0 148.169 0.835 20 30 ACEDRN Cn1cc(-c2cn(CC#N)nn2)cn1 600972403 346918118 /nfs/dbraw/zinc/91/81/18/346918118.db2.gz IYZRGGZPLPWKOA-UHFFFAOYSA-N 0 0 188.194 0.202 20 30 ACEDRN CCN(CC)Cc1cn(CC#N)nn1 600972932 346918165 /nfs/dbraw/zinc/91/81/65/346918165.db2.gz OSLXLRHCRKRMKM-UHFFFAOYSA-N 0 0 193.254 0.643 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C1CSC1 601010061 346918239 /nfs/dbraw/zinc/91/82/39/346918239.db2.gz GZHUAWRTMVJCJA-SSDOTTSWSA-N 0 0 198.291 0.967 20 30 ACEDRN CC[C@H](O)Cn1cc(CCC#N)nn1 600978780 346918279 /nfs/dbraw/zinc/91/82/79/346918279.db2.gz TUYVMHLYQKVRRA-VIFPVBQESA-N 0 0 194.238 0.505 20 30 ACEDRN Cn1ccc(-c2cn(CC#N)nn2)n1 600972947 346918290 /nfs/dbraw/zinc/91/82/90/346918290.db2.gz OYZIPLIUWPQTGC-UHFFFAOYSA-N 0 0 188.194 0.202 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C1CSC1 601010062 346918350 /nfs/dbraw/zinc/91/83/50/346918350.db2.gz GZHUAWRTMVJCJA-ZETCQYMHSA-N 0 0 198.291 0.967 20 30 ACEDRN CC(C)(CO)Cc1cn(CC#N)nn1 600972218 346918418 /nfs/dbraw/zinc/91/84/18/346918418.db2.gz BTLNZXJQPSJYNW-UHFFFAOYSA-N 0 0 194.238 0.363 20 30 ACEDRN C/C=C/c1cn(CC#N)nn1 600972156 346918437 /nfs/dbraw/zinc/91/84/37/346918437.db2.gz AWQLDULOGJVZCC-NSCUHMNNSA-N 0 0 148.169 0.835 20 30 ACEDRN N#CCn1cc(CN2CCCC2)nn1 600972779 346918461 /nfs/dbraw/zinc/91/84/61/346918461.db2.gz NJROHXSCDHCJMT-UHFFFAOYSA-N 0 0 191.238 0.397 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1CSC1 601018942 346919183 /nfs/dbraw/zinc/91/91/83/346919183.db2.gz ZASHMVXTLXOSDX-YFKPBYRVSA-N 0 0 170.237 0.378 20 30 ACEDRN N#CCN(C(=O)CCCCO)C1CC1 601016458 346919206 /nfs/dbraw/zinc/91/92/06/346919206.db2.gz YOSBYXOZJQQAAA-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1CSC1 601022610 346919215 /nfs/dbraw/zinc/91/92/15/346919215.db2.gz NQKMUQMSVCTOAM-ZCFIWIBFSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1CSC1 601022609 346919244 /nfs/dbraw/zinc/91/92/44/346919244.db2.gz NQKMUQMSVCTOAM-LURJTMIESA-N 0 0 184.264 0.768 20 30 ACEDRN CCN(CC#N)C(=O)c1nocc1C 601015427 346919246 /nfs/dbraw/zinc/91/92/46/346919246.db2.gz LBDFMYSYOCNSRV-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN CN(CC#N)C(=O)CCC1(O)CCC1 601024109 346919255 /nfs/dbraw/zinc/91/92/55/346919255.db2.gz RSRAAFAPCBZEHR-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)CCCCO 601025342 346919300 /nfs/dbraw/zinc/91/93/00/346919300.db2.gz ACTSHFIAKCJYPV-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN CCC[C@H](C#N)NC(=O)CCCCO 601025341 346919336 /nfs/dbraw/zinc/91/93/36/346919336.db2.gz ACTSHFIAKCJYPV-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN CCN(CC#N)C(=O)CCCCO 601016140 346919354 /nfs/dbraw/zinc/91/93/54/346919354.db2.gz SFWSYYMWGMAPNG-UHFFFAOYSA-N 0 0 184.239 0.521 20 30 ACEDRN N#CCN(C(=O)C1CSC1)C1CC1 601015709 346919379 /nfs/dbraw/zinc/91/93/79/346919379.db2.gz NXRUHQKHOOBDJD-UHFFFAOYSA-N 0 0 196.275 0.864 20 30 ACEDRN CN(CC#N)C(=O)C1CSC1 601023767 346919410 /nfs/dbraw/zinc/91/94/10/346919410.db2.gz NJLFTAGFQPGZAV-UHFFFAOYSA-N 0 0 170.237 0.331 20 30 ACEDRN N#CC1(NC(=O)C2CSC2)CCC1 601017713 346919463 /nfs/dbraw/zinc/91/94/63/346919463.db2.gz PJEPMAYGOYKJLV-UHFFFAOYSA-N 0 0 196.275 0.912 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCC1(O)CCC1 601018909 346919507 /nfs/dbraw/zinc/91/95/07/346919507.db2.gz XMMNQASNBDVIBH-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN CN(CCC#N)C(=O)C1CSC1 601013448 346919547 /nfs/dbraw/zinc/91/95/47/346919547.db2.gz BKBXZRCLGJSKKW-UHFFFAOYSA-N 0 0 184.264 0.721 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCCCO 601028662 346919898 /nfs/dbraw/zinc/91/98/98/346919898.db2.gz SJBNBHVXUKTZBI-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN N#CCN(CC#N)C(=O)C1CSC1 601027087 346920012 /nfs/dbraw/zinc/92/00/12/346920012.db2.gz VWNWFSWXVNHPIF-UHFFFAOYSA-N 0 0 195.247 0.225 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1CSC1 601028663 346920152 /nfs/dbraw/zinc/92/01/52/346920152.db2.gz SKFKBKKUFPDSAE-SSDOTTSWSA-N 0 0 184.264 0.768 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1CSC1 601028664 346920182 /nfs/dbraw/zinc/92/01/82/346920182.db2.gz SKFKBKKUFPDSAE-ZETCQYMHSA-N 0 0 184.264 0.768 20 30 ACEDRN CCn1ncc(C(=O)NCC#N)c1C 601027242 346920185 /nfs/dbraw/zinc/92/01/85/346920185.db2.gz XHFZGTBOPHBBRZ-UHFFFAOYSA-N 0 0 192.222 0.465 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCCCO 601028661 346920221 /nfs/dbraw/zinc/92/02/21/346920221.db2.gz SJBNBHVXUKTZBI-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN N#CCNC(=O)CCC1(O)CCC1 601026767 346920236 /nfs/dbraw/zinc/92/02/36/346920236.db2.gz RKDXFELOKKMYSH-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN Cn1nnnc1S[C@@H](C#N)C1CC1 601068909 346920617 /nfs/dbraw/zinc/92/06/17/346920617.db2.gz JLSACSRWQGAVFW-LURJTMIESA-N 0 0 195.251 0.604 20 30 ACEDRN Cn1nnnc1S[C@H](C#N)C1CC1 601068910 346920637 /nfs/dbraw/zinc/92/06/37/346920637.db2.gz JLSACSRWQGAVFW-ZCFIWIBFSA-N 0 0 195.251 0.604 20 30 ACEDRN C[C@@H]1OCC[C@@H]1Cn1cnc(C#N)n1 601074653 346920693 /nfs/dbraw/zinc/92/06/93/346920693.db2.gz WZRQRULVFANSIT-JGVFFNPUSA-N 0 0 192.222 0.575 20 30 ACEDRN C=CCOCn1cc([N+](=O)[O-])cn1 601075362 346920696 /nfs/dbraw/zinc/92/06/96/346920696.db2.gz PCDBBTMKCOCGIY-UHFFFAOYSA-N 0 0 183.167 0.951 20 30 ACEDRN C[C@H]1OCC[C@@H]1Cn1cnc(C#N)n1 601074652 346920726 /nfs/dbraw/zinc/92/07/26/346920726.db2.gz WZRQRULVFANSIT-HTQZYQBOSA-N 0 0 192.222 0.575 20 30 ACEDRN C=CCOCn1cnc([N+](=O)[O-])c1 601075429 346920751 /nfs/dbraw/zinc/92/07/51/346920751.db2.gz QCHAWUBAFOTOSS-UHFFFAOYSA-N 0 0 183.167 0.951 20 30 ACEDRN C=CCOCn1nccc1[N+](=O)[O-] 601075721 346920830 /nfs/dbraw/zinc/92/08/30/346920830.db2.gz SZBQBCFHXZYXBT-UHFFFAOYSA-N 0 0 183.167 0.951 20 30 ACEDRN C=CCOCn1cnc(C#N)n1 601074341 346920849 /nfs/dbraw/zinc/92/08/49/346920849.db2.gz PERSWHNFAYRPKW-UHFFFAOYSA-N 0 0 164.168 0.310 20 30 ACEDRN C[C@H]1OCC[C@H]1Cn1cnc(C#N)n1 601074654 346920873 /nfs/dbraw/zinc/92/08/73/346920873.db2.gz WZRQRULVFANSIT-SFYZADRCSA-N 0 0 192.222 0.575 20 30 ACEDRN C=CCOCn1cnc([N+](=O)[O-])n1 601077036 346921206 /nfs/dbraw/zinc/92/12/06/346921206.db2.gz UWZUWWZIOXNGMC-UHFFFAOYSA-N 0 0 184.155 0.346 20 30 ACEDRN CNC(=O)CS[C@H](C#N)C1CC1 601082973 346921835 /nfs/dbraw/zinc/92/18/35/346921835.db2.gz WXLHWRDQTMWZEZ-SSDOTTSWSA-N 0 0 184.264 0.768 20 30 ACEDRN CNC(=O)CS[C@@H](C#N)C1CC1 601082974 346921878 /nfs/dbraw/zinc/92/18/78/346921878.db2.gz WXLHWRDQTMWZEZ-ZETCQYMHSA-N 0 0 184.264 0.768 20 30 ACEDRN CN(CCF)c1ccnc(C#N)n1 601168765 346922316 /nfs/dbraw/zinc/92/23/16/346922316.db2.gz CPJHXVFHBIXWBQ-UHFFFAOYSA-N 0 0 180.186 0.754 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)CCCCO 601135585 346922467 /nfs/dbraw/zinc/92/24/67/346922467.db2.gz WDUONKALMSPXIO-SECBINFHSA-N 0 0 198.266 0.813 20 30 ACEDRN N#C[C@@H](SCC(N)=O)C1CC1 601084282 346922484 /nfs/dbraw/zinc/92/24/84/346922484.db2.gz ZXEPHEYDYGVMNT-ZCFIWIBFSA-N 0 0 170.237 0.507 20 30 ACEDRN N#C[C@H](SCCC(N)=O)C1CC1 601088163 346922672 /nfs/dbraw/zinc/92/26/72/346922672.db2.gz LQLJPAAJGGWPLO-ZETCQYMHSA-N 0 0 184.264 0.897 20 30 ACEDRN N#CCSc1ncc(CCO)cn1 601096391 346922683 /nfs/dbraw/zinc/92/26/83/346922683.db2.gz BNDDQECHHGYPMK-UHFFFAOYSA-N 0 0 195.247 0.627 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1CSC1 601141799 346922713 /nfs/dbraw/zinc/92/27/13/346922713.db2.gz QCVVGKFDWDWIRB-ZCFIWIBFSA-N 0 0 184.264 0.625 20 30 ACEDRN N#C[C@@H](SCCC(N)=O)C1CC1 601088162 346922726 /nfs/dbraw/zinc/92/27/26/346922726.db2.gz LQLJPAAJGGWPLO-SSDOTTSWSA-N 0 0 184.264 0.897 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)CCCCO 601135590 346922746 /nfs/dbraw/zinc/92/27/46/346922746.db2.gz WDUONKALMSPXIO-VIFPVBQESA-N 0 0 198.266 0.813 20 30 ACEDRN CN(CCF)c1ccc(C#N)nn1 601169616 346922779 /nfs/dbraw/zinc/92/27/79/346922779.db2.gz NBFLMPSZBMDTDB-UHFFFAOYSA-N 0 0 180.186 0.754 20 30 ACEDRN N#C[C@H](SCC(N)=O)C1CC1 601084281 346922787 /nfs/dbraw/zinc/92/27/87/346922787.db2.gz ZXEPHEYDYGVMNT-LURJTMIESA-N 0 0 170.237 0.507 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1CSC1 601141797 346922792 /nfs/dbraw/zinc/92/27/92/346922792.db2.gz QCVVGKFDWDWIRB-LURJTMIESA-N 0 0 184.264 0.625 20 30 ACEDRN Cc1conc1C(=O)NC1(C#N)CC1 601180440 346923027 /nfs/dbraw/zinc/92/30/27/346923027.db2.gz OQVZIKBIYWKCBI-UHFFFAOYSA-N 0 0 191.190 0.769 20 30 ACEDRN N#CC1(NC(=O)C2CSC2)CC1 601179948 346923128 /nfs/dbraw/zinc/92/31/28/346923128.db2.gz GTZPNQLORJZCOP-UHFFFAOYSA-N 0 0 182.248 0.522 20 30 ACEDRN Cc1nocc1C(=O)NC1(C#N)CC1 601180483 346923367 /nfs/dbraw/zinc/92/33/67/346923367.db2.gz POOGOQVIWNCZID-UHFFFAOYSA-N 0 0 191.190 0.769 20 30 ACEDRN Cc1noc(C(=O)NCCCC#N)n1 601203223 346923436 /nfs/dbraw/zinc/92/34/36/346923436.db2.gz OHMJATUBGUKEKY-UHFFFAOYSA-N 0 0 194.194 0.412 20 30 ACEDRN CNC(=O)N(C)CC(C)(C)C#N 601421977 346923677 /nfs/dbraw/zinc/92/36/77/346923677.db2.gz NNVACSTVIXSJCH-UHFFFAOYSA-N 0 0 169.228 0.807 20 30 ACEDRN CNC(=O)N(C)[C@@H]1CCC[C@@H]1C#N 601510276 346923689 /nfs/dbraw/zinc/92/36/89/346923689.db2.gz WFPRQGHIOVCYRZ-HTQZYQBOSA-N 0 0 181.239 0.950 20 30 ACEDRN CNC(=O)N[C@H]1CC[C@@H](CC#N)C1 601426213 346923693 /nfs/dbraw/zinc/92/36/93/346923693.db2.gz UKCAHPSNMIZQBM-YUMQZZPRSA-N 0 0 181.239 0.998 20 30 ACEDRN CNC(=O)N1CC(CC#N)C1 601465766 346923703 /nfs/dbraw/zinc/92/37/03/346923703.db2.gz YAHHTKNOTPTNRU-UHFFFAOYSA-N 0 0 153.185 0.171 20 30 ACEDRN CNC(=O)N(CCC#N)CC1CC1 601337084 346923723 /nfs/dbraw/zinc/92/37/23/346923723.db2.gz VSEDGHFLYIELKF-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN Cc1nocc1C(=O)N1CC(C#N)C1 601604764 346923752 /nfs/dbraw/zinc/92/37/52/346923752.db2.gz ZQORPAPTPDNDBX-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN N#CC1CN(C(=O)C2CSC2)C1 601603853 346923854 /nfs/dbraw/zinc/92/38/54/346923854.db2.gz VOHFUVYLYMHLBQ-UHFFFAOYSA-N 0 0 182.248 0.331 20 30 ACEDRN CC(C)NC(=O)N1CC(C)(C#N)C1 601408065 346923857 /nfs/dbraw/zinc/92/38/57/346923857.db2.gz KLVBVYODKNNKDV-UHFFFAOYSA-N 0 0 181.239 0.950 20 30 ACEDRN CNC(=O)N(C[C@@H](C)C#N)C1CC1 601378720 346923875 /nfs/dbraw/zinc/92/38/75/346923875.db2.gz WKKHSYYYZWMCTM-ZETCQYMHSA-N 0 0 181.239 0.950 20 30 ACEDRN CC1(C#N)CN(C(=O)CCCCO)C1 601541496 346923889 /nfs/dbraw/zinc/92/38/89/346923889.db2.gz GZOHSZPMAQATFO-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN N#CC1(CNC(=O)C2CSC2)CC1 601546170 346923900 /nfs/dbraw/zinc/92/39/00/346923900.db2.gz YNBSTNJHPLXXDI-UHFFFAOYSA-N 0 0 196.275 0.769 20 30 ACEDRN CC(C)NC(=O)N1CC(C#N)C1 601421022 346923905 /nfs/dbraw/zinc/92/39/05/346923905.db2.gz HQMQYKZKBVLRFX-UHFFFAOYSA-N 0 0 167.212 0.560 20 30 ACEDRN CNC(=O)N(C)[C@H]1CCC[C@H]1C#N 601510279 346923918 /nfs/dbraw/zinc/92/39/18/346923918.db2.gz WFPRQGHIOVCYRZ-YUMQZZPRSA-N 0 0 181.239 0.950 20 30 ACEDRN CCOC(C)(C)C(=O)N1CC(C#N)C1 601598349 346923931 /nfs/dbraw/zinc/92/39/31/346923931.db2.gz NGURLIOJDWVDKS-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN CNC(=O)N(C[C@H](C)C#N)C1CC1 601378719 346923967 /nfs/dbraw/zinc/92/39/67/346923967.db2.gz WKKHSYYYZWMCTM-SSDOTTSWSA-N 0 0 181.239 0.950 20 30 ACEDRN CC1(C#N)CN(C(=O)C2CSC2)C1 601542606 346923982 /nfs/dbraw/zinc/92/39/82/346923982.db2.gz OVTROPRZFMUTAT-UHFFFAOYSA-N 0 0 196.275 0.721 20 30 ACEDRN C=CCN(CCC#N)C(=O)NC 601420739 346924025 /nfs/dbraw/zinc/92/40/25/346924025.db2.gz VXZYLVDQRCZWFF-UHFFFAOYSA-N 0 0 167.212 0.727 20 30 ACEDRN N#CCCCNC(=O)C1CSC1 601429813 346924064 /nfs/dbraw/zinc/92/40/64/346924064.db2.gz RJIRMPPNKZSVID-UHFFFAOYSA-N 0 0 184.264 0.769 20 30 ACEDRN CNC(=O)N(C)[C@H]1CCC[C@@H]1C#N 601510278 346924069 /nfs/dbraw/zinc/92/40/69/346924069.db2.gz WFPRQGHIOVCYRZ-SFYZADRCSA-N 0 0 181.239 0.950 20 30 ACEDRN CNC(=O)N1CC(C)(C#N)C1 601409206 346924079 /nfs/dbraw/zinc/92/40/79/346924079.db2.gz ZVXLQZJHWKHKTP-UHFFFAOYSA-N 0 0 153.185 0.171 20 30 ACEDRN CNC(=O)N(C)[C@@H]1CCC[C@H]1C#N 601510277 346924081 /nfs/dbraw/zinc/92/40/81/346924081.db2.gz WFPRQGHIOVCYRZ-JGVFFNPUSA-N 0 0 181.239 0.950 20 30 ACEDRN Cc1conc1C(=O)N1CC(C#N)C1 601604747 346924082 /nfs/dbraw/zinc/92/40/82/346924082.db2.gz YWXHEMBLCLVIGY-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN CCC[C@H](CCO)NC(=O)CC#N 601713879 346924260 /nfs/dbraw/zinc/92/42/60/346924260.db2.gz QQOVGBIARILTBM-MRVPVSSYSA-N 0 0 184.239 0.567 20 30 ACEDRN CCC[C@@H](CCO)NC(=O)[C@H](C)C#N 601714840 346924356 /nfs/dbraw/zinc/92/43/56/346924356.db2.gz WKODWPDHTAGVSC-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](CCO)NC(=O)[C@H](C)C#N 601714843 346924415 /nfs/dbraw/zinc/92/44/15/346924415.db2.gz WKODWPDHTAGVSC-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](CCO)NC(=O)[C@@H](C)C#N 601714841 346924466 /nfs/dbraw/zinc/92/44/66/346924466.db2.gz WKODWPDHTAGVSC-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@H](CCO)NC(=O)[C@@H](C)C#N 601714842 346924618 /nfs/dbraw/zinc/92/46/18/346924618.db2.gz WKODWPDHTAGVSC-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](C#N)C(=O)NC1(C)COC1 601796807 346924815 /nfs/dbraw/zinc/92/48/15/346924815.db2.gz LCOAVWLFNLZPCY-ZCFIWIBFSA-N 0 0 168.196 0.051 20 30 ACEDRN CC1(NC(=O)CCCC#N)COC1 601795259 346924852 /nfs/dbraw/zinc/92/48/52/346924852.db2.gz COILCQIUTZSADZ-UHFFFAOYSA-N 0 0 182.223 0.585 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1(C)COC1 601797869 346924983 /nfs/dbraw/zinc/92/49/83/346924983.db2.gz QZIACRKUDKUJHS-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1(C)COC1 601796799 346925083 /nfs/dbraw/zinc/92/50/83/346925083.db2.gz LCOAVWLFNLZPCY-LURJTMIESA-N 0 0 168.196 0.051 20 30 ACEDRN CC(C)(C#N)CC(=O)NC1(C)COC1 601795683 346925116 /nfs/dbraw/zinc/92/51/16/346925116.db2.gz HXWNTCINKPAZIS-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@]1(O)CCCN(C(=O)CC#N)C1 601821592 346925246 /nfs/dbraw/zinc/92/52/46/346925246.db2.gz XNSKVUULTAMCIM-SNVBAGLBSA-N 0 0 196.250 0.664 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1(C)COC1 601797871 346925251 /nfs/dbraw/zinc/92/52/51/346925251.db2.gz QZIACRKUDKUJHS-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCC(=O)N[C@@H]1C[C@H]1C(F)(F)F 601894179 346925527 /nfs/dbraw/zinc/92/55/27/346925527.db2.gz PUKCCHRMVVQUNQ-RFZPGFLSSA-N 0 0 192.140 0.967 20 30 ACEDRN N#CCCCC(=O)N[C@H]1CCC[C@@H]1O 601876862 346925552 /nfs/dbraw/zinc/92/55/52/346925552.db2.gz NWEYWUQTTJGOHJ-IUCAKERBSA-N 0 0 196.250 0.710 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H]1CCC[C@@H]1O 601876763 346925575 /nfs/dbraw/zinc/92/55/75/346925575.db2.gz KMZHPAVPLQOLOK-CIUDSAMLSA-N 0 0 196.250 0.566 20 30 ACEDRN COC(=O)c1cc(C)n(CCC#N)n1 601931689 346926385 /nfs/dbraw/zinc/92/63/85/346926385.db2.gz OPJCINNWRQQQEN-UHFFFAOYSA-N 0 0 193.206 0.892 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H]1C[C@@H](O)C1 602085796 346927915 /nfs/dbraw/zinc/92/79/15/346927915.db2.gz XFAQDGJXZAVXCL-HLTSFMKQSA-N 0 0 196.250 0.375 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1C[C@@H](O)C1 602080963 346927925 /nfs/dbraw/zinc/92/79/25/346927925.db2.gz QFKIIEZMWBHPRG-OCAPTIKFSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)N1C[C@H]2COC[C@H]2C1 601973751 346928015 /nfs/dbraw/zinc/92/80/15/346928015.db2.gz NZNIMWNXSCGIJF-HLTSFMKQSA-N 0 0 194.234 0.251 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)[C@H]1C[C@@H](O)C1 602085015 346928027 /nfs/dbraw/zinc/92/80/27/346928027.db2.gz DQCGKSWLXAYLRT-KHQFGBGNSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)[C@H]1C[C@@H](O)C1 602085016 346928034 /nfs/dbraw/zinc/92/80/34/346928034.db2.gz DQCGKSWLXAYLRT-XKSSXDPKSA-N 0 0 196.250 0.566 20 30 ACEDRN Cc1nc[nH]c1C(=O)N(C)CCC#N 602081343 346928063 /nfs/dbraw/zinc/92/80/63/346928063.db2.gz WPIVPBPIQVJSAT-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN CCN(CCC#N)C(=O)[C@H]1C[C@@H](O)C1 602079515 346928087 /nfs/dbraw/zinc/92/80/87/346928087.db2.gz RJOQBAIUNMDENF-DTORHVGOSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)[C@H]1C[C@@H](O)C1 602085797 346928133 /nfs/dbraw/zinc/92/81/33/346928133.db2.gz XFAQDGJXZAVXCL-XHNCKOQMSA-N 0 0 196.250 0.375 20 30 ACEDRN Cc1nc[nH]c1C(=O)N[C@@H](C)C#N 602085353 346928150 /nfs/dbraw/zinc/92/81/50/346928150.db2.gz PJQILGHPXDLTGS-YFKPBYRVSA-N 0 0 178.195 0.360 20 30 ACEDRN C[C@@H](C#N)C(=O)N1C[C@H]2COC[C@H]2C1 601973753 346928187 /nfs/dbraw/zinc/92/81/87/346928187.db2.gz NZNIMWNXSCGIJF-XHNCKOQMSA-N 0 0 194.234 0.251 20 30 ACEDRN N#CC1(NC(=O)[C@H]2C[C@@H](O)C2)CCC1 602082075 346928215 /nfs/dbraw/zinc/92/82/15/346928215.db2.gz FQONFRKXNXNBTO-OCAPTIKFSA-N 0 0 194.234 0.320 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1C[C@@H](O)C1 602080894 346928234 /nfs/dbraw/zinc/92/82/34/346928234.db2.gz TVZAGIWJIRDBER-OCAPTIKFSA-N 0 0 182.223 0.129 20 30 ACEDRN N#CCN(C(=O)[C@H]1C[C@@H](O)C1)C1CC1 602079917 346928239 /nfs/dbraw/zinc/92/82/39/346928239.db2.gz JMNNHWZIPLKXQD-OTSSQURYSA-N 0 0 194.234 0.272 20 30 ACEDRN CCN(CC#N)C(=O)c1[nH]cnc1C 602081077 346928257 /nfs/dbraw/zinc/92/82/57/346928257.db2.gz YSMREAPXKWXLHJ-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@H]2C[C@@H](O)C2)C1 602139932 346928559 /nfs/dbraw/zinc/92/85/59/346928559.db2.gz AQHUPNVGTZSILR-OCAPTIKFSA-N 0 0 194.234 0.129 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1C[C@@H](O)C1 602095801 346928574 /nfs/dbraw/zinc/92/85/74/346928574.db2.gz GFFDBZNMINCZPB-PRJMDXOYSA-N 0 0 182.223 0.033 20 30 ACEDRN Cc1nc[nH]c1C(=O)NC1(C#N)CC1 602103228 346928584 /nfs/dbraw/zinc/92/85/84/346928584.db2.gz OUIWCVHQIDGBMB-UHFFFAOYSA-N 0 0 190.206 0.504 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@H]1C[C@@H](O)C1 602133611 346928622 /nfs/dbraw/zinc/92/86/22/346928622.db2.gz AYZRCJQDIBJPTB-XHNCKOQMSA-N 0 0 196.250 0.566 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@H]1C[C@@H](O)C1 602099005 346928626 /nfs/dbraw/zinc/92/86/26/346928626.db2.gz UXZSDCLLMBFWQO-HRDYMLBCSA-N 0 0 196.250 0.422 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1[nH]cnc1C 602088763 346928632 /nfs/dbraw/zinc/92/86/32/346928632.db2.gz OSFBULXVOGHLCE-ZETCQYMHSA-N 0 0 192.222 0.750 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1[nH]cnc1C 602088762 346928639 /nfs/dbraw/zinc/92/86/39/346928639.db2.gz OSFBULXVOGHLCE-SSDOTTSWSA-N 0 0 192.222 0.750 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1C[C@@H](O)C1 602086190 346928655 /nfs/dbraw/zinc/92/86/55/346928655.db2.gz QWZLANRSCKYEJE-PRJMDXOYSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H]1C[C@@H](O)C1 602086189 346928697 /nfs/dbraw/zinc/92/86/97/346928697.db2.gz QWZLANRSCKYEJE-BIIVOSGPSA-N 0 0 182.223 0.176 20 30 ACEDRN Cc1nc[nH]c1C(=O)NCCCC#N 602132054 346928706 /nfs/dbraw/zinc/92/87/06/346928706.db2.gz WROFORHNFFNJRD-UHFFFAOYSA-N 0 0 192.222 0.752 20 30 ACEDRN Cc1nc[nH]c1C(=O)NC[C@H](C)C#N 602095725 346928710 /nfs/dbraw/zinc/92/87/10/346928710.db2.gz DAOMTJORRUTYTH-ZCFIWIBFSA-N 0 0 192.222 0.608 20 30 ACEDRN Cc1nc[nH]c1C(=O)N[C@@H](C)CC#N 602087633 346928755 /nfs/dbraw/zinc/92/87/55/346928755.db2.gz YXCAMQJIQKEQLS-LURJTMIESA-N 0 0 192.222 0.750 20 30 ACEDRN N#CCCCNC(=O)[C@H]1C[C@@H](O)C1 602131780 346928763 /nfs/dbraw/zinc/92/87/63/346928763.db2.gz WCPMXTWWYKDPEQ-OCAPTIKFSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@H]1C[C@@H](O)C1 602092867 346928826 /nfs/dbraw/zinc/92/88/26/346928826.db2.gz JSGTYPOCGSXDRQ-XHNCKOQMSA-N 0 0 196.250 0.518 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1C[C@@H](O)C1 602095800 346928857 /nfs/dbraw/zinc/92/88/57/346928857.db2.gz GFFDBZNMINCZPB-BIIVOSGPSA-N 0 0 182.223 0.033 20 30 ACEDRN Cc1nc[nH]c1C(=O)N[C@H](C)CC#N 602087634 346928863 /nfs/dbraw/zinc/92/88/63/346928863.db2.gz YXCAMQJIQKEQLS-ZCFIWIBFSA-N 0 0 192.222 0.750 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)[C@H]1C[C@@H](O)C1 602087706 346928886 /nfs/dbraw/zinc/92/88/86/346928886.db2.gz DHIPCSRZNTUCPM-XHNCKOQMSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@H]1C[C@@H](O)C1 602133610 346928896 /nfs/dbraw/zinc/92/88/96/346928896.db2.gz AYZRCJQDIBJPTB-HLTSFMKQSA-N 0 0 196.250 0.566 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1C[C@@H](O)C1 602088765 346928899 /nfs/dbraw/zinc/92/88/99/346928899.db2.gz OSOPUQLPRITYFV-PRJMDXOYSA-N 0 0 182.223 0.176 20 30 ACEDRN Cc1nc[nH]c1C(=O)NC[C@@H](C)C#N 602095724 346929000 /nfs/dbraw/zinc/92/90/00/346929000.db2.gz DAOMTJORRUTYTH-LURJTMIESA-N 0 0 192.222 0.608 20 30 ACEDRN N#CCCCCNC(=O)[C@H]1C[C@@H](O)C1 602092026 346929027 /nfs/dbraw/zinc/92/90/27/346929027.db2.gz BFBBDOJWOWTGKP-DTORHVGOSA-N 0 0 196.250 0.567 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@H]1C[C@@H](O)C1 602132044 346929032 /nfs/dbraw/zinc/92/90/32/346929032.db2.gz WNUSKEYHHSKNKI-OCAPTIKFSA-N 0 0 196.250 0.423 20 30 ACEDRN CCC[C@H](C#N)NC(=O)[C@H]1C[C@@H](O)C1 602087704 346929046 /nfs/dbraw/zinc/92/90/46/346929046.db2.gz DHIPCSRZNTUCPM-HLTSFMKQSA-N 0 0 196.250 0.566 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@H]1C[C@@H](O)C1 602099010 346929064 /nfs/dbraw/zinc/92/90/64/346929064.db2.gz UXZSDCLLMBFWQO-YIZRAAEISA-N 0 0 196.250 0.422 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1C[C@@H](O)C1 602088764 346929091 /nfs/dbraw/zinc/92/90/91/346929091.db2.gz OSOPUQLPRITYFV-BIIVOSGPSA-N 0 0 182.223 0.176 20 30 ACEDRN Cc1nc[nH]c1C(=O)N1CC(C#N)C1 602154232 346929549 /nfs/dbraw/zinc/92/95/49/346929549.db2.gz BAGRROXPYYZDBN-UHFFFAOYSA-N 0 0 190.206 0.314 20 30 ACEDRN N#CCCCNC(=O)N1CC=CC1 602291859 346929558 /nfs/dbraw/zinc/92/95/58/346929558.db2.gz ZSIGEGXJWCQDBJ-UHFFFAOYSA-N 0 0 179.223 0.872 20 30 ACEDRN CC1(NC(=O)NCCCC#N)COC1 602289442 346929564 /nfs/dbraw/zinc/92/95/64/346929564.db2.gz OGEFRMOHHRPVEI-UHFFFAOYSA-N 0 0 197.238 0.378 20 30 ACEDRN N#CC1(CNC(=O)[C@H]2C[C@@H](O)C2)CC1 602147949 346929570 /nfs/dbraw/zinc/92/95/70/346929570.db2.gz GUGWIBLRHWWKPV-OCAPTIKFSA-N 0 0 194.234 0.177 20 30 ACEDRN Cc1n[nH]cc1CN(C)C(=O)CC#N 602174115 346929778 /nfs/dbraw/zinc/92/97/78/346929778.db2.gz TXNQRNPYOBHMHX-UHFFFAOYSA-N 0 0 192.222 0.590 20 30 ACEDRN C[C@H](C#N)CNC(=O)NC1(C)COC1 602285484 346929786 /nfs/dbraw/zinc/92/97/86/346929786.db2.gz BFSLGRHKGBCJDM-SSDOTTSWSA-N 0 0 197.238 0.234 20 30 ACEDRN COC1CC(C(=O)N(C)[C@H](C)C#N)C1 602342069 346930476 /nfs/dbraw/zinc/93/04/76/346930476.db2.gz XWAXAIVEYKWVMT-AFPNSQJFSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H]1C[C@@H]1C(=O)Nc1c[nH]nc1C#N 602359260 346930325 /nfs/dbraw/zinc/93/03/25/346930325.db2.gz OZRVJOMGNUFCDM-WDSKDSINSA-N 0 0 190.206 0.876 20 30 ACEDRN CCC(=O)Nc1c[nH]nc1C#N 602361977 346930374 /nfs/dbraw/zinc/93/03/74/346930374.db2.gz FSJMYEMMBFZRLJ-UHFFFAOYSA-N 0 0 164.168 0.630 20 30 ACEDRN N#CC1(CNC(=O)N2CC=CC2)CC1 602304903 346930385 /nfs/dbraw/zinc/93/03/85/346930385.db2.gz AZZCIUVTUQOSCO-UHFFFAOYSA-N 0 0 191.234 0.872 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)Nc1c[nH]nc1C#N 602359259 346930409 /nfs/dbraw/zinc/93/04/09/346930409.db2.gz OZRVJOMGNUFCDM-PHDIDXHHSA-N 0 0 190.206 0.876 20 30 ACEDRN CCOCC(=O)Nc1c[nH]nc1C#N 602361922 346930423 /nfs/dbraw/zinc/93/04/23/346930423.db2.gz FROFQKOXPYKEBC-UHFFFAOYSA-N 0 0 194.194 0.256 20 30 ACEDRN COC1CC(C(=O)N(C)[C@@H](C)C#N)C1 602342070 346930481 /nfs/dbraw/zinc/93/04/81/346930481.db2.gz XWAXAIVEYKWVMT-UEJVZZJDSA-N 0 0 196.250 0.782 20 30 ACEDRN N#Cc1n[nH]cc1NC(=O)CCCF 602358885 346930566 /nfs/dbraw/zinc/93/05/66/346930566.db2.gz NATKAQLHLAKGLZ-UHFFFAOYSA-N 0 0 196.185 0.970 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)Nc1c[nH]nc1C#N 602364905 346931075 /nfs/dbraw/zinc/93/10/75/346931075.db2.gz OZRVJOMGNUFCDM-RITPCOANSA-N 0 0 190.206 0.876 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)Nc1c[nH]nc1C#N 602364895 346931095 /nfs/dbraw/zinc/93/10/95/346931095.db2.gz OZRVJOMGNUFCDM-NTSWFWBYSA-N 0 0 190.206 0.876 20 30 ACEDRN CO[C@H](C(=O)N(C)[C@@H](C)C#N)C1CC1 602423487 346931118 /nfs/dbraw/zinc/93/11/18/346931118.db2.gz UMIVGYOKPYUDBI-CBAPKCEASA-N 0 0 196.250 0.782 20 30 ACEDRN COc1ccnc(N(C)CCC#N)n1 602369440 346931176 /nfs/dbraw/zinc/93/11/76/346931176.db2.gz GPFZROOXYWOGNY-UHFFFAOYSA-N 0 0 192.222 0.835 20 30 ACEDRN CO[C@H](C(=O)N(C)[C@H](C)C#N)C1CC1 602423485 346931203 /nfs/dbraw/zinc/93/12/03/346931203.db2.gz UMIVGYOKPYUDBI-APPZFPTMSA-N 0 0 196.250 0.782 20 30 ACEDRN COCCC(=O)Nc1c[nH]nc1C#N 602364942 346931219 /nfs/dbraw/zinc/93/12/19/346931219.db2.gz PLZIYMAPFYVVFX-UHFFFAOYSA-N 0 0 194.194 0.256 20 30 ACEDRN CO[C@H](C)C(=O)Nc1c[nH]nc1C#N 602366713 346931227 /nfs/dbraw/zinc/93/12/27/346931227.db2.gz YZDHMTOLZFPMDO-RXMQYKEDSA-N 0 0 194.194 0.255 20 30 ACEDRN CO[C@@H](C)C(=O)Nc1c[nH]nc1C#N 602366716 346931239 /nfs/dbraw/zinc/93/12/39/346931239.db2.gz YZDHMTOLZFPMDO-YFKPBYRVSA-N 0 0 194.194 0.255 20 30 ACEDRN CO[C@@H](C(=O)N(C)[C@@H](C)C#N)C1CC1 602423490 346931267 /nfs/dbraw/zinc/93/12/67/346931267.db2.gz UMIVGYOKPYUDBI-IONNQARKSA-N 0 0 196.250 0.782 20 30 ACEDRN CO[C@@H](C(=O)N(C)[C@H](C)C#N)C1CC1 602423492 346931328 /nfs/dbraw/zinc/93/13/28/346931328.db2.gz UMIVGYOKPYUDBI-VXNVDRBHSA-N 0 0 196.250 0.782 20 30 ACEDRN CCN(CC#N)C[C@]1(OC)CCOC1 602450019 346932718 /nfs/dbraw/zinc/93/27/18/346932718.db2.gz OPDNNBQBTKWCGL-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN C[C@@H](CCC#N)CN1CC(=O)N(C)C1 602596650 346936946 /nfs/dbraw/zinc/93/69/46/346936946.db2.gz LRBYJAMDRHUMED-VIFPVBQESA-N 0 0 195.266 0.658 20 30 ACEDRN C[C@H](CCC#N)CN1CC(=O)N(C)C1 602596649 346937086 /nfs/dbraw/zinc/93/70/86/346937086.db2.gz LRBYJAMDRHUMED-SECBINFHSA-N 0 0 195.266 0.658 20 30 ACEDRN CCn1ncnc1CNCCCC#N 602604287 346937340 /nfs/dbraw/zinc/93/73/40/346937340.db2.gz KPZQGRMEXLQNNQ-UHFFFAOYSA-N 0 0 193.254 0.691 20 30 ACEDRN CCn1ncnc1CNC[C@@H](C)C#N 602608860 346937802 /nfs/dbraw/zinc/93/78/02/346937802.db2.gz XSBXVSMKYDHOHU-QMMMGPOBSA-N 0 0 193.254 0.547 20 30 ACEDRN CCn1ncnc1CNC[C@H](C)C#N 602608859 346938209 /nfs/dbraw/zinc/93/82/09/346938209.db2.gz XSBXVSMKYDHOHU-MRVPVSSYSA-N 0 0 193.254 0.547 20 30 ACEDRN CC1(O)CN(Cc2ccc(C#N)o2)C1 602688675 346940501 /nfs/dbraw/zinc/94/05/01/346940501.db2.gz OWJHSNWQVWVKRQ-UHFFFAOYSA-N 0 0 192.218 0.718 20 30 ACEDRN COCCN(CC#N)Cc1ccon1 602687250 346940822 /nfs/dbraw/zinc/94/08/22/346940822.db2.gz IWOTUKGQEBDHFV-UHFFFAOYSA-N 0 0 195.222 0.647 20 30 ACEDRN CN1CC(=O)N[C@]12CCC[C@H](C#N)C2 602763687 346942249 /nfs/dbraw/zinc/94/22/49/346942249.db2.gz ZUDQQJNIROBWCK-WCBMZHEXSA-N 0 0 193.250 0.458 20 30 ACEDRN CN1CC(=O)N[C@]12CCC[C@@H](C#N)C2 602763676 346942733 /nfs/dbraw/zinc/94/27/33/346942733.db2.gz ZUDQQJNIROBWCK-PSASIEDQSA-N 0 0 193.250 0.458 20 30 ACEDRN CN1CC(=O)N[C@@]12CCC[C@H](C#N)C2 602763688 346942748 /nfs/dbraw/zinc/94/27/48/346942748.db2.gz ZUDQQJNIROBWCK-WPRPVWTQSA-N 0 0 193.250 0.458 20 30 ACEDRN CN1CC(=O)N[C@@]12CCC[C@@H](C#N)C2 602763685 346942925 /nfs/dbraw/zinc/94/29/25/346942925.db2.gz ZUDQQJNIROBWCK-SCZZXKLOSA-N 0 0 193.250 0.458 20 30 ACEDRN C[C@H]1OCC[C@@H]1CN(C)CC#N 602774404 346943281 /nfs/dbraw/zinc/94/32/81/346943281.db2.gz YTZKXKCQOSQBRA-RKDXNWHRSA-N 0 0 168.240 0.867 20 30 ACEDRN C[C@H]1OCC[C@H]1CN(C)CC#N 602774401 346943428 /nfs/dbraw/zinc/94/34/28/346943428.db2.gz YTZKXKCQOSQBRA-BDAKNGLRSA-N 0 0 168.240 0.867 20 30 ACEDRN C[C@@H]1OCC[C@@H]1CN(C)CC#N 602774402 346943503 /nfs/dbraw/zinc/94/35/03/346943503.db2.gz YTZKXKCQOSQBRA-DTWKUNHWSA-N 0 0 168.240 0.867 20 30 ACEDRN C[C@@H]1OCC[C@H]1CN(C)CC#N 602774403 346943614 /nfs/dbraw/zinc/94/36/14/346943614.db2.gz YTZKXKCQOSQBRA-IUCAKERBSA-N 0 0 168.240 0.867 20 30 ACEDRN CN1CN(CC2(CC#N)CC2)CC1=O 602801731 346944850 /nfs/dbraw/zinc/94/48/50/346944850.db2.gz MWXLTGQUCZTSOC-UHFFFAOYSA-N 0 0 193.250 0.412 20 30 ACEDRN CCCCNC(=O)CN[C@@H](C)CC#N 602860739 346946063 /nfs/dbraw/zinc/94/60/63/346946063.db2.gz DVCWCJUKGGDLCP-VIFPVBQESA-N 0 0 197.282 0.794 20 30 ACEDRN C=CCNC(=O)[C@H](C)N[C@H](C)CC#N 602861907 346946147 /nfs/dbraw/zinc/94/61/47/346946147.db2.gz ICXNTMBBEPGBNB-BDAKNGLRSA-N 0 0 195.266 0.569 20 30 ACEDRN C=CCNC(=O)[C@@H](C)N[C@H](C)CC#N 602861910 346946166 /nfs/dbraw/zinc/94/61/66/346946166.db2.gz ICXNTMBBEPGBNB-RKDXNWHRSA-N 0 0 195.266 0.569 20 30 ACEDRN CC[C@H](C)NC(=O)CN[C@H](C)CC#N 602864484 346946221 /nfs/dbraw/zinc/94/62/21/346946221.db2.gz RPJMBVKXXUTFQV-DTWKUNHWSA-N 0 0 197.282 0.793 20 30 ACEDRN C[C@H](CC#N)NCC(=O)N1CCC1 602863773 346946268 /nfs/dbraw/zinc/94/62/68/346946268.db2.gz PRXHTQYSXKJZKZ-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN C=CCNC(=O)[C@H](C)N[C@@H](C)CC#N 602861909 346946273 /nfs/dbraw/zinc/94/62/73/346946273.db2.gz ICXNTMBBEPGBNB-IUCAKERBSA-N 0 0 195.266 0.569 20 30 ACEDRN C[C@@H](CC#N)NCC(=O)N1CCC1 602863787 346946308 /nfs/dbraw/zinc/94/63/08/346946308.db2.gz PRXHTQYSXKJZKZ-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CCCCNC(=O)CN[C@H](C)CC#N 602860738 346946465 /nfs/dbraw/zinc/94/64/65/346946465.db2.gz DVCWCJUKGGDLCP-SECBINFHSA-N 0 0 197.282 0.794 20 30 ACEDRN CC[C@@H](C)NC(=O)CN[C@H](C)CC#N 602864487 346946482 /nfs/dbraw/zinc/94/64/82/346946482.db2.gz RPJMBVKXXUTFQV-RKDXNWHRSA-N 0 0 197.282 0.793 20 30 ACEDRN C=CCNC(=O)[C@@H](C)N[C@@H](C)CC#N 602861908 346946534 /nfs/dbraw/zinc/94/65/34/346946534.db2.gz ICXNTMBBEPGBNB-DTWKUNHWSA-N 0 0 195.266 0.569 20 30 ACEDRN CC[C@H](C)NC(=O)CN[C@@H](C)CC#N 602864485 346946545 /nfs/dbraw/zinc/94/65/45/346946545.db2.gz RPJMBVKXXUTFQV-IUCAKERBSA-N 0 0 197.282 0.793 20 30 ACEDRN C[C@H](CC#N)NCC(=O)N(C)C1CC1 602863050 346946549 /nfs/dbraw/zinc/94/65/49/346946549.db2.gz NDGAXBCZQISXKB-MRVPVSSYSA-N 0 0 195.266 0.499 20 30 ACEDRN C[C@@H](CC#N)NCC(=O)N(C)C1CC1 602863051 346946563 /nfs/dbraw/zinc/94/65/63/346946563.db2.gz NDGAXBCZQISXKB-QMMMGPOBSA-N 0 0 195.266 0.499 20 30 ACEDRN CC[C@@H](C)NC(=O)CN[C@@H](C)CC#N 602864483 346946569 /nfs/dbraw/zinc/94/65/69/346946569.db2.gz RPJMBVKXXUTFQV-BDAKNGLRSA-N 0 0 197.282 0.793 20 30 ACEDRN CO[C@H]1CN([C@H](C)CCC#N)CCO1 602897858 346947383 /nfs/dbraw/zinc/94/73/83/346947383.db2.gz LRJLWFNSPUUCRN-NXEZZACHSA-N 0 0 198.266 0.983 20 30 ACEDRN CO[C@@H]1CN([C@H](C)CCC#N)CCO1 602897861 346947394 /nfs/dbraw/zinc/94/73/94/346947394.db2.gz LRJLWFNSPUUCRN-ZJUUUORDSA-N 0 0 198.266 0.983 20 30 ACEDRN CO[C@H]1CN([C@@H](C)CCC#N)CCO1 602897860 346947430 /nfs/dbraw/zinc/94/74/30/346947430.db2.gz LRJLWFNSPUUCRN-VHSXEESVSA-N 0 0 198.266 0.983 20 30 ACEDRN CO[C@@H]1CN([C@@H](C)CCC#N)CCO1 602897859 346947449 /nfs/dbraw/zinc/94/74/49/346947449.db2.gz LRJLWFNSPUUCRN-UWVGGRQHSA-N 0 0 198.266 0.983 20 30 ACEDRN CO[C@@H]1CN(CC2(C#N)CC2)CCO1 602900529 346947648 /nfs/dbraw/zinc/94/76/48/346947648.db2.gz UNZVSLLIEUNTIH-VIFPVBQESA-N 0 0 196.250 0.595 20 30 ACEDRN CO[C@H]1CN(CC2(C#N)CC2)CCO1 602900526 346947721 /nfs/dbraw/zinc/94/77/21/346947721.db2.gz UNZVSLLIEUNTIH-SECBINFHSA-N 0 0 196.250 0.595 20 30 ACEDRN CO[C@H]1CN(CCC#N)CCO1 602899161 346947730 /nfs/dbraw/zinc/94/77/30/346947730.db2.gz RVUSFCFHTMGNMK-MRVPVSSYSA-N 0 0 170.212 0.205 20 30 ACEDRN CO[C@H]1CN(CCCCC#N)CCO1 602896917 346947733 /nfs/dbraw/zinc/94/77/33/346947733.db2.gz KYMZTQGMOCOOPF-SNVBAGLBSA-N 0 0 198.266 0.985 20 30 ACEDRN CO[C@@H]1CN(CCC#N)CCO1 602899166 346947775 /nfs/dbraw/zinc/94/77/75/346947775.db2.gz RVUSFCFHTMGNMK-QMMMGPOBSA-N 0 0 170.212 0.205 20 30 ACEDRN CO[C@@H]1CN(CCCCC#N)CCO1 602896916 346947820 /nfs/dbraw/zinc/94/78/20/346947820.db2.gz KYMZTQGMOCOOPF-JTQLQIEISA-N 0 0 198.266 0.985 20 30 ACEDRN COC(=O)[C@@]1(C)CN(CC#N)C[C@@H]1C 602926972 346948369 /nfs/dbraw/zinc/94/83/69/346948369.db2.gz ONUIUMBXRUDOEQ-WPRPVWTQSA-N 0 0 196.250 0.641 20 30 ACEDRN N#CCNC(=O)c1cnc(C2CC2)o1 602943743 346948406 /nfs/dbraw/zinc/94/84/06/346948406.db2.gz OGEPUTDYKPDMJL-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN COC[C@@](C)(CO)NCC1(C#N)CC1 602933876 346948474 /nfs/dbraw/zinc/94/84/74/346948474.db2.gz ZCELUSDLEIFXOK-SECBINFHSA-N 0 0 198.266 0.277 20 30 ACEDRN COC[C@](C)(CO)NCC1(C#N)CC1 602933877 346948641 /nfs/dbraw/zinc/94/86/41/346948641.db2.gz ZCELUSDLEIFXOK-VIFPVBQESA-N 0 0 198.266 0.277 20 30 ACEDRN N#CC1CN(C(=O)NCC(F)F)C1 603012165 346949591 /nfs/dbraw/zinc/94/95/91/346949591.db2.gz FJLGQCAJEKNHLD-UHFFFAOYSA-N 0 0 189.165 0.416 20 30 ACEDRN C[C@H](CC#N)NC(=O)NCC(F)F 603012952 346949611 /nfs/dbraw/zinc/94/96/11/346949611.db2.gz MHDFYFQDSQCDHU-RXMQYKEDSA-N 0 0 191.181 0.853 20 30 ACEDRN C[C@@H](CC#N)NC(=O)NCC(F)F 603012957 346949837 /nfs/dbraw/zinc/94/98/37/346949837.db2.gz MHDFYFQDSQCDHU-YFKPBYRVSA-N 0 0 191.181 0.853 20 30 ACEDRN C=C(C)Cn1cc(CNCC#N)nn1 603173994 346951411 /nfs/dbraw/zinc/95/14/11/346951411.db2.gz SCQGQAUJASIRPP-UHFFFAOYSA-N 0 0 191.238 0.467 20 30 ACEDRN CC[C@@H](C)n1cc(CNCC#N)nn1 603196767 346951429 /nfs/dbraw/zinc/95/14/29/346951429.db2.gz FNPBBDDRMUQHCZ-MRVPVSSYSA-N 0 0 193.254 0.862 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC(COC)C1 603146947 346951480 /nfs/dbraw/zinc/95/14/80/346951480.db2.gz WBEVADUZIJCULT-SECBINFHSA-N 0 0 196.250 0.641 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC(COC)C1 603146948 346951542 /nfs/dbraw/zinc/95/15/42/346951542.db2.gz WBEVADUZIJCULT-VIFPVBQESA-N 0 0 196.250 0.641 20 30 ACEDRN CCCn1cc(CNCC#N)nn1 603164203 346951606 /nfs/dbraw/zinc/95/16/06/346951606.db2.gz UETWJPIJBGOHMD-UHFFFAOYSA-N 0 0 179.227 0.301 20 30 ACEDRN CC[C@H](C)n1cc(CNCC#N)nn1 603196789 346951670 /nfs/dbraw/zinc/95/16/70/346951670.db2.gz FNPBBDDRMUQHCZ-QMMMGPOBSA-N 0 0 193.254 0.862 20 30 ACEDRN CCOCCn1cc(CCC#N)nn1 603161068 346951698 /nfs/dbraw/zinc/95/16/98/346951698.db2.gz KFTDIXVNUQPMDB-UHFFFAOYSA-N 0 0 194.238 0.771 20 30 ACEDRN COCCCn1cc(CCC#N)nn1 603215015 346951763 /nfs/dbraw/zinc/95/17/63/346951763.db2.gz MHTJYUPTUAOFQX-UHFFFAOYSA-N 0 0 194.238 0.771 20 30 ACEDRN CN(CCC#N)c1cc(CO)ccn1 603266151 346952170 /nfs/dbraw/zinc/95/21/70/346952170.db2.gz WHUAJAAUTOLLQG-UHFFFAOYSA-N 0 0 191.234 0.924 20 30 ACEDRN N#CCCc1cn(CC(F)F)nn1 603263612 346952163 /nfs/dbraw/zinc/95/21/63/346952163.db2.gz DDUKQKVLUPHSMK-UHFFFAOYSA-N 0 0 186.165 0.999 20 30 ACEDRN COC[C@H](C)n1cc(CCC#N)nn1 603229640 346952185 /nfs/dbraw/zinc/95/21/85/346952185.db2.gz GLBSMPWRRIIXTC-QMMMGPOBSA-N 0 0 194.238 0.942 20 30 ACEDRN COC[C@@H](C)n1cc(CCC#N)nn1 603229634 346952283 /nfs/dbraw/zinc/95/22/83/346952283.db2.gz GLBSMPWRRIIXTC-MRVPVSSYSA-N 0 0 194.238 0.942 20 30 ACEDRN CO[C@@H](C)Cn1cc(CCC#N)nn1 603230263 346952516 /nfs/dbraw/zinc/95/25/16/346952516.db2.gz MXEHXIJZZGLDFS-QMMMGPOBSA-N 0 0 194.238 0.769 20 30 ACEDRN CO[C@H](C)Cn1cc(CCC#N)nn1 603230262 346952521 /nfs/dbraw/zinc/95/25/21/346952521.db2.gz MXEHXIJZZGLDFS-MRVPVSSYSA-N 0 0 194.238 0.769 20 30 ACEDRN CCOCCCn1cc(C#N)nn1 603333359 346953540 /nfs/dbraw/zinc/95/35/40/346953540.db2.gz MSLOKVAZJMUKNJ-UHFFFAOYSA-N 0 0 180.211 0.576 20 30 ACEDRN N#Cc1cn(C[C@H]2CCCO2)nn1 603332948 346953637 /nfs/dbraw/zinc/95/36/37/346953637.db2.gz JECKFNSPJWJAID-MRVPVSSYSA-N 0 0 178.195 0.329 20 30 ACEDRN CC(C)Cn1cc(C#N)nn1 603332351 346953712 /nfs/dbraw/zinc/95/37/12/346953712.db2.gz BTEILXBKUUMGJX-UHFFFAOYSA-N 0 0 150.185 0.806 20 30 ACEDRN CC1(Cn2cc(C#N)nn2)COC1 603332945 346953735 /nfs/dbraw/zinc/95/37/35/346953735.db2.gz CLWQFWMHVPUIDG-UHFFFAOYSA-N 0 0 178.195 0.186 20 30 ACEDRN N#Cc1cn(CC2CC2)nn1 603332782 346953784 /nfs/dbraw/zinc/95/37/84/346953784.db2.gz HCRMCUDWBCCSIX-UHFFFAOYSA-N 0 0 148.169 0.560 20 30 ACEDRN N#Cc1cn(C[C@H]2CCCCO2)nn1 603333311 346953789 /nfs/dbraw/zinc/95/37/89/346953789.db2.gz RQSBJPFEJVDRNS-SECBINFHSA-N 0 0 192.222 0.719 20 30 ACEDRN N#Cc1cn(C[C@@H]2CCCCO2)nn1 603333317 346953808 /nfs/dbraw/zinc/95/38/08/346953808.db2.gz RQSBJPFEJVDRNS-VIFPVBQESA-N 0 0 192.222 0.719 20 30 ACEDRN N#Cc1cn(C[C@@H]2CCCO2)nn1 603332949 346953815 /nfs/dbraw/zinc/95/38/15/346953815.db2.gz JECKFNSPJWJAID-QMMMGPOBSA-N 0 0 178.195 0.329 20 30 ACEDRN N#Cc1cn(CC2CCOCC2)nn1 603332329 346953854 /nfs/dbraw/zinc/95/38/54/346953854.db2.gz BLZKONFTQSAVTE-UHFFFAOYSA-N 0 0 192.222 0.576 20 30 ACEDRN N#Cc1cn(C[C@@H]2CCOC2)nn1 603332939 346953856 /nfs/dbraw/zinc/95/38/56/346953856.db2.gz CECOFFDMXPZSHK-ZETCQYMHSA-N 0 0 178.195 0.186 20 30 ACEDRN N#Cc1cn(C[C@H]2CCOC2)nn1 603332936 346953882 /nfs/dbraw/zinc/95/38/82/346953882.db2.gz CECOFFDMXPZSHK-SSDOTTSWSA-N 0 0 178.195 0.186 20 30 ACEDRN CCCCn1cc(C#N)nn1 603333452 346953888 /nfs/dbraw/zinc/95/38/88/346953888.db2.gz NLLZOMXGBGRUJW-UHFFFAOYSA-N 0 0 150.185 0.950 20 30 ACEDRN N#Cc1cn(CCn2cccn2)nn1 603332427 346953894 /nfs/dbraw/zinc/95/38/94/346953894.db2.gz DFJFOCSGPDUQEW-UHFFFAOYSA-N 0 0 188.194 0.046 20 30 ACEDRN CC(C)OCCCn1cc(C#N)nn1 603333357 346953910 /nfs/dbraw/zinc/95/39/10/346953910.db2.gz MSCSMHMKXLXTNH-UHFFFAOYSA-N 0 0 194.238 0.965 20 30 ACEDRN N#Cc1cn(CCC2(O)CCC2)nn1 603336864 346954557 /nfs/dbraw/zinc/95/45/57/346954557.db2.gz UMHPWIOPVQYSOW-UHFFFAOYSA-N 0 0 192.222 0.455 20 30 ACEDRN C[C@H](O)CCCn1cc(C#N)nn1 603337372 346954560 /nfs/dbraw/zinc/95/45/60/346954560.db2.gz XUQULQKWTAFHGJ-ZETCQYMHSA-N 0 0 180.211 0.311 20 30 ACEDRN CCOCn1cc(C#N)nn1 603337387 346954582 /nfs/dbraw/zinc/95/45/82/346954582.db2.gz YHOOJFKLOKAEAJ-UHFFFAOYSA-N 0 0 152.157 0.144 20 30 ACEDRN COC(=O)CCCn1cc(C#N)nn1 603336903 346954589 /nfs/dbraw/zinc/95/45/89/346954589.db2.gz WGTRKGRODJRETG-UHFFFAOYSA-N 0 0 194.194 0.103 20 30 ACEDRN N#Cc1cn(CC(F)F)nn1 603337771 346954619 /nfs/dbraw/zinc/95/46/19/346954619.db2.gz ZJQQCEDXPAXMML-UHFFFAOYSA-N 0 0 158.111 0.415 20 30 ACEDRN C[C@H]1OCC[C@H]1Cn1cc(C#N)nn1 603337333 346954656 /nfs/dbraw/zinc/95/46/56/346954656.db2.gz WSLXWPCHHXKXBZ-SFYZADRCSA-N 0 0 192.222 0.575 20 30 ACEDRN N#Cc1cn(CCc2cnoc2)nn1 603336860 346954705 /nfs/dbraw/zinc/95/47/05/346954705.db2.gz UFDVNNIWVLOZPT-UHFFFAOYSA-N 0 0 189.178 0.380 20 30 ACEDRN N#Cc1cn(CCOCC2CC2)nn1 603337360 346954735 /nfs/dbraw/zinc/95/47/35/346954735.db2.gz XIZBBOWRGXWZFK-UHFFFAOYSA-N 0 0 192.222 0.576 20 30 ACEDRN CCCOCn1cc(C#N)nn1 603337378 346954739 /nfs/dbraw/zinc/95/47/39/346954739.db2.gz YDZZYPXDBNQXKS-UHFFFAOYSA-N 0 0 166.184 0.534 20 30 ACEDRN CC[C@H](Cn1cc(C#N)nn1)OC 603336835 346954746 /nfs/dbraw/zinc/95/47/46/346954746.db2.gz SVQKWRWXOPMFCR-MRVPVSSYSA-N 0 0 180.211 0.575 20 30 ACEDRN C[C@@H]1OCC[C@H]1Cn1cc(C#N)nn1 603337334 346954847 /nfs/dbraw/zinc/95/48/47/346954847.db2.gz WSLXWPCHHXKXBZ-YUMQZZPRSA-N 0 0 192.222 0.575 20 30 ACEDRN N#CCCOCCn1cc(C#N)nn1 603337791 346954780 /nfs/dbraw/zinc/95/47/80/346954780.db2.gz ZRPKBCXMEGPQBZ-UHFFFAOYSA-N 0 0 191.194 0.080 20 30 ACEDRN N#Cc1cn(CC2(C#N)CC2)nn1 603337321 346954816 /nfs/dbraw/zinc/95/48/16/346954816.db2.gz WPUKVILJFUKJDI-UHFFFAOYSA-N 0 0 173.179 0.454 20 30 ACEDRN C[C@H]1OCC[C@@H]1Cn1cc(C#N)nn1 603337331 346954831 /nfs/dbraw/zinc/95/48/31/346954831.db2.gz WSLXWPCHHXKXBZ-HTQZYQBOSA-N 0 0 192.222 0.575 20 30 ACEDRN CCC(=O)Cn1ccc(C#N)cc1=O 603347288 346954863 /nfs/dbraw/zinc/95/48/63/346954863.db2.gz HWTMRKOHLGZIDM-UHFFFAOYSA-N 0 0 190.202 0.699 20 30 ACEDRN C[C@@H](O)CCCn1cc(C#N)nn1 603337371 346954927 /nfs/dbraw/zinc/95/49/27/346954927.db2.gz XUQULQKWTAFHGJ-SSDOTTSWSA-N 0 0 180.211 0.311 20 30 ACEDRN CC[C@@H](Cn1cc(C#N)nn1)OC 603336836 346954933 /nfs/dbraw/zinc/95/49/33/346954933.db2.gz SVQKWRWXOPMFCR-QMMMGPOBSA-N 0 0 180.211 0.575 20 30 ACEDRN C[C@@H]1OCC[C@@H]1Cn1cc(C#N)nn1 603337332 346954970 /nfs/dbraw/zinc/95/49/70/346954970.db2.gz WSLXWPCHHXKXBZ-JGVFFNPUSA-N 0 0 192.222 0.575 20 30 ACEDRN Cc1cncnc1N1CC(C#N)C1 603383677 346955770 /nfs/dbraw/zinc/95/57/70/346955770.db2.gz NGHMZOSCMNXPIF-UHFFFAOYSA-N 0 0 174.207 0.745 20 30 ACEDRN C=C1CN(c2ncc([N+](=O)[O-])cn2)C1 603410307 346955850 /nfs/dbraw/zinc/95/58/50/346955850.db2.gz QNUDWXBDHGQLTO-UHFFFAOYSA-N 0 0 192.178 0.761 20 30 ACEDRN COC[C@H](C)NC(=O)NCCCC#N 603432766 346955891 /nfs/dbraw/zinc/95/58/91/346955891.db2.gz TZHDUSIYOLXABL-QMMMGPOBSA-N 0 0 199.254 0.624 20 30 ACEDRN C=C1CN(c2c([N+](=O)[O-])ncn2C)C1 603409834 346955963 /nfs/dbraw/zinc/95/59/63/346955963.db2.gz MCZBMBYJPANBQX-UHFFFAOYSA-N 0 0 194.194 0.705 20 30 ACEDRN C=CCNC(=O)NC[C@@]1(C)CCOC1 603522929 346956649 /nfs/dbraw/zinc/95/66/49/346956649.db2.gz YDXRASFHOFLCLH-SNVBAGLBSA-N 0 0 198.266 0.898 20 30 ACEDRN N#CCCn1nnc(-c2ccco2)n1 603490201 346956720 /nfs/dbraw/zinc/95/67/20/346956720.db2.gz YRGNVYPVEZRRPG-UHFFFAOYSA-N 0 0 189.178 0.847 20 30 ACEDRN N#CCn1cnc2ncccc2c1=O 603561038 346956954 /nfs/dbraw/zinc/95/69/54/346956954.db2.gz KOPXNOVHZKGYMX-UHFFFAOYSA-N 0 0 186.174 0.315 20 30 ACEDRN C=CCNC(=O)NC[C@]1(C)CCOC1 603522928 346957000 /nfs/dbraw/zinc/95/70/00/346957000.db2.gz YDXRASFHOFLCLH-JTQLQIEISA-N 0 0 198.266 0.898 20 30 ACEDRN CC(C)(C#N)NC(=O)COCC1CC1 603670911 346957418 /nfs/dbraw/zinc/95/74/18/346957418.db2.gz LORNXBPDJPMGFM-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N(C)CCC#N 603780832 346958047 /nfs/dbraw/zinc/95/80/47/346958047.db2.gz PRNHXZZIHBFNDC-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCC[C@H](C#N)CN1CCOCC1 603822057 346958071 /nfs/dbraw/zinc/95/80/71/346958071.db2.gz IXUOHJVMJRMPIH-SNVBAGLBSA-N 0 0 193.250 0.762 20 30 ACEDRN CCN(CCO)C[C@H](C#N)CCC#N 603822052 346958074 /nfs/dbraw/zinc/95/80/74/346958074.db2.gz FPFHWMVSRQSBHH-JTQLQIEISA-N 0 0 195.266 0.744 20 30 ACEDRN COCCNC(=O)N(C)C[C@H](C)C#N 603744898 346958172 /nfs/dbraw/zinc/95/81/72/346958172.db2.gz OGCSMQGHMJZYKV-MRVPVSSYSA-N 0 0 199.254 0.434 20 30 ACEDRN CCN(CCO)C[C@@H](C#N)CCC#N 603822053 346958199 /nfs/dbraw/zinc/95/81/99/346958199.db2.gz FPFHWMVSRQSBHH-SNVBAGLBSA-N 0 0 195.266 0.744 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)N(C)CCC#N 603780833 346958509 /nfs/dbraw/zinc/95/85/09/346958509.db2.gz PRNHXZZIHBFNDC-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCC[C@@H](C#N)CN1CCOCC1 603822056 346958523 /nfs/dbraw/zinc/95/85/23/346958523.db2.gz IXUOHJVMJRMPIH-JTQLQIEISA-N 0 0 193.250 0.762 20 30 ACEDRN COCCNC(=O)N(C)C[C@@H](C)C#N 603744899 346958547 /nfs/dbraw/zinc/95/85/47/346958547.db2.gz OGCSMQGHMJZYKV-QMMMGPOBSA-N 0 0 199.254 0.434 20 30 ACEDRN C=CCNC(=O)CCCC(=O)N(C)C 603814751 346958569 /nfs/dbraw/zinc/95/85/69/346958569.db2.gz GBZIPZFXSQUYAL-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)N(C)CCC#N 603780831 346958629 /nfs/dbraw/zinc/95/86/29/346958629.db2.gz PRNHXZZIHBFNDC-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N(C)CCC#N 603780834 346958664 /nfs/dbraw/zinc/95/86/64/346958664.db2.gz PRNHXZZIHBFNDC-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CCNC(=O)N(CCC#N)CCC#N 603838932 346958919 /nfs/dbraw/zinc/95/89/19/346958919.db2.gz XGENXYDDNYMJRM-UHFFFAOYSA-N 0 0 194.238 0.845 20 30 ACEDRN C=CCOCC(=O)NCc1ncc[nH]1 603869914 346959391 /nfs/dbraw/zinc/95/93/91/346959391.db2.gz IMUXNRWKRLWJLS-UHFFFAOYSA-N 0 0 195.222 0.229 20 30 ACEDRN CCC(=O)N1CCCN(CC#N)CC1 603937116 346960050 /nfs/dbraw/zinc/96/00/50/346960050.db2.gz FRFSOXJBYQMYGU-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CC(C)(C#N)C(=O)NCc1cc[nH]n1 604174759 346961064 /nfs/dbraw/zinc/96/10/64/346961064.db2.gz OSWYIUFXZDJSAM-UHFFFAOYSA-N 0 0 192.222 0.576 20 30 ACEDRN C=CCNC(=O)c1ccc([N+](=O)[O-])[nH]1 604033585 346961250 /nfs/dbraw/zinc/96/12/50/346961250.db2.gz CJGQMQZMDQDPTQ-UHFFFAOYSA-N 0 0 195.178 0.839 20 30 ACEDRN C=CCNC(=O)NCCn1cccn1 604157125 346961281 /nfs/dbraw/zinc/96/12/81/346961281.db2.gz KPEOBVODSKNTDH-UHFFFAOYSA-N 0 0 194.238 0.368 20 30 ACEDRN Cc1nc(CN(C)C[C@@H](C)C#N)no1 604414141 346962386 /nfs/dbraw/zinc/96/23/86/346962386.db2.gz GAAJNNSPHWEHTO-ZETCQYMHSA-N 0 0 194.238 0.970 20 30 ACEDRN Cc1nc(CN(C)C[C@H](C)C#N)no1 604414140 346962788 /nfs/dbraw/zinc/96/27/88/346962788.db2.gz GAAJNNSPHWEHTO-SSDOTTSWSA-N 0 0 194.238 0.970 20 30 ACEDRN CC[C@H](OC)C(=O)N(CC#N)C1CC1 604481277 346963150 /nfs/dbraw/zinc/96/31/50/346963150.db2.gz UUFCRBDRWBIVJZ-VIFPVBQESA-N 0 0 196.250 0.926 20 30 ACEDRN CCO[C@H](C)C(=O)N(CC#N)C1CC1 604481254 346963170 /nfs/dbraw/zinc/96/31/70/346963170.db2.gz JFCUKGXIKDCWKZ-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)CN(C)CC(=O)N1CCC1 604414152 346963203 /nfs/dbraw/zinc/96/32/03/346963203.db2.gz YDFLAILFSYNBPC-SECBINFHSA-N 0 0 195.266 0.310 20 30 ACEDRN COC(=O)CCC(=O)N(C)[C@H](C)C#N 604429794 346963234 /nfs/dbraw/zinc/96/32/34/346963234.db2.gz KNWGUZUFSJBFIP-SSDOTTSWSA-N 0 0 198.222 0.310 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N(CC)CC#N 604481295 346963275 /nfs/dbraw/zinc/96/32/75/346963275.db2.gz WDLAGKNXCLIAIM-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CCCNC(=O)CN(CC#N)C1CC1 604490129 346963283 /nfs/dbraw/zinc/96/32/83/346963283.db2.gz KXUSBMDVOVLISM-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN N#CCCN(CCO)CC1CC1 604443362 346963293 /nfs/dbraw/zinc/96/32/93/346963293.db2.gz SJLOOVYVLMZLKV-UHFFFAOYSA-N 0 0 168.240 0.604 20 30 ACEDRN CCN(CC#N)C(=O)CCC(=O)OC 604481071 346963316 /nfs/dbraw/zinc/96/33/16/346963316.db2.gz LJLKAWWLWRVJGJ-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN C=CCCOCC(=O)N(CC)CC#N 604481272 346963327 /nfs/dbraw/zinc/96/33/27/346963327.db2.gz IGXJYRAIHOMYQO-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)N(CC)CC#N 604481294 346963331 /nfs/dbraw/zinc/96/33/31/346963331.db2.gz WDLAGKNXCLIAIM-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1noc(CN(C)C[C@H](C)C#N)n1 604414148 346963361 /nfs/dbraw/zinc/96/33/61/346963361.db2.gz WHMHBHZPFIOGDB-SSDOTTSWSA-N 0 0 194.238 0.970 20 30 ACEDRN N#CCN(CCO)CC1CC1 604443318 346963376 /nfs/dbraw/zinc/96/33/76/346963376.db2.gz PDHSRQAUMYNDOT-UHFFFAOYSA-N 0 0 154.213 0.214 20 30 ACEDRN CC(C)OCC(=O)N(CC#N)C1CC1 604481548 346963378 /nfs/dbraw/zinc/96/33/78/346963378.db2.gz SJGGKNIJFYMFHI-UHFFFAOYSA-N 0 0 196.250 0.926 20 30 ACEDRN C=CCCOCC(=O)NC(C)(C)C#N 604437363 346963397 /nfs/dbraw/zinc/96/33/97/346963397.db2.gz GPWYYVDMHBSYAQ-UHFFFAOYSA-N 0 0 196.250 0.997 20 30 ACEDRN CCCOCC(=O)N(CC#N)C1CC1 604481549 346963402 /nfs/dbraw/zinc/96/34/02/346963402.db2.gz WWPPFZQKBMLTMU-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN CCN(CC#N)Cc1nc(C)no1 604489372 346963406 /nfs/dbraw/zinc/96/34/06/346963406.db2.gz PPOFSLMUXCZQCH-UHFFFAOYSA-N 0 0 180.211 0.724 20 30 ACEDRN CC[C@@H](OC)C(=O)N(CC#N)C1CC1 604481276 346963419 /nfs/dbraw/zinc/96/34/19/346963419.db2.gz UUFCRBDRWBIVJZ-SECBINFHSA-N 0 0 196.250 0.926 20 30 ACEDRN COC(=O)CCC(=O)N(C)[C@@H](C)C#N 604429795 346963423 /nfs/dbraw/zinc/96/34/23/346963423.db2.gz KNWGUZUFSJBFIP-ZETCQYMHSA-N 0 0 198.222 0.310 20 30 ACEDRN CCO[C@@H](C)C(=O)N(CC#N)C1CC1 604481255 346963434 /nfs/dbraw/zinc/96/34/34/346963434.db2.gz JFCUKGXIKDCWKZ-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)N(CC)CC#N 604481296 346963463 /nfs/dbraw/zinc/96/34/63/346963463.db2.gz WDLAGKNXCLIAIM-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1noc(CN(C)C[C@@H](C)C#N)n1 604414149 346963496 /nfs/dbraw/zinc/96/34/96/346963496.db2.gz WHMHBHZPFIOGDB-ZETCQYMHSA-N 0 0 194.238 0.970 20 30 ACEDRN C[C@@H](C#N)CN(C)CC(=O)N1CCC1 604414153 346963508 /nfs/dbraw/zinc/96/35/08/346963508.db2.gz YDFLAILFSYNBPC-VIFPVBQESA-N 0 0 195.266 0.310 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N(CC)CC#N 604481297 346963523 /nfs/dbraw/zinc/96/35/23/346963523.db2.gz WDLAGKNXCLIAIM-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CN(C)C(=O)CCN(CC#N)C1CC1 604541067 346963957 /nfs/dbraw/zinc/96/39/57/346963957.db2.gz ORVNEDJKSIUYJM-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)N[C@@H](C)C#N 604543503 346963977 /nfs/dbraw/zinc/96/39/77/346963977.db2.gz BTTRPPLFMVDRHB-IUCAKERBSA-N 0 0 196.250 0.996 20 30 ACEDRN N#CCN(CC(=O)N1CCC1)C1CC1 604541059 346963995 /nfs/dbraw/zinc/96/39/95/346963995.db2.gz KQKBBXFPGHHRAH-UHFFFAOYSA-N 0 0 193.250 0.207 20 30 ACEDRN N#CCN(CC(=O)NC1CC1)C1CC1 604541035 346964009 /nfs/dbraw/zinc/96/40/09/346964009.db2.gz QRIJVAVGRHACJH-UHFFFAOYSA-N 0 0 193.250 0.253 20 30 ACEDRN CCN(CC#N)Cc1noc(C)n1 604541170 346964020 /nfs/dbraw/zinc/96/40/20/346964020.db2.gz XVSPKIRUTNYYCG-UHFFFAOYSA-N 0 0 180.211 0.724 20 30 ACEDRN CC[C@H](OC)C(=O)NC1(C#N)CCC1 604534953 346964028 /nfs/dbraw/zinc/96/40/28/346964028.db2.gz MTLFUJFITCLDAD-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN COCCCC(=O)NC1(C#N)CCC1 604535911 346964030 /nfs/dbraw/zinc/96/40/30/346964030.db2.gz ILQRLLMCQFMIBR-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN Cc1nc(CN(CC#N)C2CC2)no1 604541078 346964042 /nfs/dbraw/zinc/96/40/42/346964042.db2.gz VVYMDJCVMQPCJH-UHFFFAOYSA-N 0 0 192.222 0.866 20 30 ACEDRN CN(CC#N)C(=O)COC1CCCC1 604526740 346964047 /nfs/dbraw/zinc/96/40/47/346964047.db2.gz JQLYEOXCEDCQRM-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN C=CCNC(=O)CN(CC#N)C1CC1 604541022 346964070 /nfs/dbraw/zinc/96/40/70/346964070.db2.gz BREOCXULLZVLCI-UHFFFAOYSA-N 0 0 193.250 0.277 20 30 ACEDRN CCCOCC(=O)NC1(C#N)CCC1 604534948 346964079 /nfs/dbraw/zinc/96/40/79/346964079.db2.gz MHCHNFRZFVVGCT-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCN(C(=O)c1ccon1)C1CC1 604509421 346964118 /nfs/dbraw/zinc/96/41/18/346964118.db2.gz OVIMGKWOXLPLQR-UHFFFAOYSA-N 0 0 191.190 0.803 20 30 ACEDRN CC[C@@H](OC)C(=O)NC1(C#N)CCC1 604534952 346964123 /nfs/dbraw/zinc/96/41/23/346964123.db2.gz MTLFUJFITCLDAD-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](C#N)NC(=O)COC1CCCC1 604543548 346964149 /nfs/dbraw/zinc/96/41/49/346964149.db2.gz MOIHPZQKKJVLBW-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CCc1noc(CN(CC)CC#N)n1 604541169 346964160 /nfs/dbraw/zinc/96/41/60/346964160.db2.gz WVEOTHXJHXLWSF-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN CC(C)NC(=O)CN(CC#N)C1CC1 604541028 346964163 /nfs/dbraw/zinc/96/41/63/346964163.db2.gz IEAQHGSVWYLXKP-UHFFFAOYSA-N 0 0 195.266 0.499 20 30 ACEDRN CCO[C@H](C)C(=O)NC1(C#N)CCC1 604535941 346964252 /nfs/dbraw/zinc/96/42/52/346964252.db2.gz NYNGELRZXBVPRS-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN C=CCCO[C@H](C)C(=O)N[C@@H](C)C#N 604543502 346964260 /nfs/dbraw/zinc/96/42/60/346964260.db2.gz BTTRPPLFMVDRHB-DTWKUNHWSA-N 0 0 196.250 0.996 20 30 ACEDRN CCc1noc(C)c1C(=O)NCC#N 604544510 346964659 /nfs/dbraw/zinc/96/46/59/346964659.db2.gz KJWBZRWHTZGHCI-UHFFFAOYSA-N 0 0 193.206 0.799 20 30 ACEDRN Cc1ccc(CC(=O)NCC#N)cn1 604544348 346964647 /nfs/dbraw/zinc/96/46/47/346964647.db2.gz ILWWRMDTZNZKDO-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN COCCCC(=O)N(CC#N)CC#N 604544427 346964648 /nfs/dbraw/zinc/96/46/48/346964648.db2.gz SHMBSBULQARSTO-UHFFFAOYSA-N 0 0 195.222 0.289 20 30 ACEDRN N#CCNC(=O)CCc1ccccn1 604545005 346964650 /nfs/dbraw/zinc/96/46/50/346964650.db2.gz RXGCLTQJNDEQJL-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN CC[C@H](OC)C(=O)N(CC#N)CC#N 604544384 346964657 /nfs/dbraw/zinc/96/46/57/346964657.db2.gz MJSCNJZXEWIHHI-QMMMGPOBSA-N 0 0 195.222 0.287 20 30 ACEDRN CCOC(=O)CCC(=O)N[C@@H](C)C#N 604544072 346964711 /nfs/dbraw/zinc/96/47/11/346964711.db2.gz QBRAQZDCHRKBII-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CCN(CC#N)Cc1nccn1C 604557789 346964716 /nfs/dbraw/zinc/96/47/16/346964716.db2.gz XWEXVXHOUKOLNL-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN CC[C@@H](OC)C(=O)N(CC#N)CC#N 604544383 346964727 /nfs/dbraw/zinc/96/47/27/346964727.db2.gz MJSCNJZXEWIHHI-MRVPVSSYSA-N 0 0 195.222 0.287 20 30 ACEDRN Cc1cnn(CCC(=O)NCC#N)c1 604545004 346964729 /nfs/dbraw/zinc/96/47/29/346964729.db2.gz RUKHQAVKWIANBQ-UHFFFAOYSA-N 0 0 192.222 0.221 20 30 ACEDRN CCCc1cc(C(=O)NCC#N)[nH]n1 604544862 346964754 /nfs/dbraw/zinc/96/47/54/346964754.db2.gz AEEMHYYOKPCIIG-UHFFFAOYSA-N 0 0 192.222 0.616 20 30 ACEDRN N#CCNC(=O)c1ccc([N+](=O)[O-])[nH]1 604544347 346964768 /nfs/dbraw/zinc/96/47/68/346964768.db2.gz FGURAIKNRWERCR-UHFFFAOYSA-N 0 0 194.150 0.176 20 30 ACEDRN CCc1c(C(=O)NCC#N)cnn1C 604544353 346964818 /nfs/dbraw/zinc/96/48/18/346964818.db2.gz OPIMWMANJJHXAN-UHFFFAOYSA-N 0 0 192.222 0.236 20 30 ACEDRN CN(CC#N)Cc1nc(C2CC2)no1 604560512 346964834 /nfs/dbraw/zinc/96/48/34/346964834.db2.gz IPNPEVXICQKAPQ-UHFFFAOYSA-N 0 0 192.222 0.902 20 30 ACEDRN C[C@@H](CC#N)NC(=O)COCC1CC1 604573884 346965332 /nfs/dbraw/zinc/96/53/32/346965332.db2.gz GIDHLRXMWJHBGY-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N[C@H](C)CC#N 604573901 346965338 /nfs/dbraw/zinc/96/53/38/346965338.db2.gz JACJIKKZHNKNIF-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCCOCC(=O)N[C@@H](C)CC#N 604573444 346965378 /nfs/dbraw/zinc/96/53/78/346965378.db2.gz WQTYKVQFGXJEPU-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N[C@H](C)CC#N 604573900 346965384 /nfs/dbraw/zinc/96/53/84/346965384.db2.gz JACJIKKZHNKNIF-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N[C@@H](C)CC#N 604573899 346965454 /nfs/dbraw/zinc/96/54/54/346965454.db2.gz JACJIKKZHNKNIF-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN CCOC(=O)CC(=O)N[C@H](C)CC#N 604573959 346965463 /nfs/dbraw/zinc/96/54/63/346965463.db2.gz VXGRVSICPHXYSX-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN CCOC(=O)CC(=O)N(C)CCC#N 604573195 346965465 /nfs/dbraw/zinc/96/54/65/346965465.db2.gz QYOUQMTXGYHZSV-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN C[C@H](CC#N)NC(=O)COCC1CC1 604573883 346965467 /nfs/dbraw/zinc/96/54/67/346965467.db2.gz GIDHLRXMWJHBGY-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc[nH]c1=O 604572528 346965505 /nfs/dbraw/zinc/96/55/05/346965505.db2.gz JMBBLUXAGSEIMF-LURJTMIESA-N 0 0 191.190 0.429 20 30 ACEDRN CCOC(=O)CC(=O)N[C@@H](C)CC#N 604573960 346965520 /nfs/dbraw/zinc/96/55/20/346965520.db2.gz VXGRVSICPHXYSX-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](C)CC#N 604573902 346965546 /nfs/dbraw/zinc/96/55/46/346965546.db2.gz JACJIKKZHNKNIF-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCCOCC(=O)N[C@H](C)CC#N 604573443 346965585 /nfs/dbraw/zinc/96/55/85/346965585.db2.gz WQTYKVQFGXJEPU-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C(=O)NC1CC1 604880420 346965986 /nfs/dbraw/zinc/96/59/86/346965986.db2.gz MPWWCOSRGPFONN-SSDOTTSWSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H](C)NC(C)=O 604880110 346966000 /nfs/dbraw/zinc/96/60/00/346966000.db2.gz UCXFHQYZESIVKE-YUMQZZPRSA-N 0 0 198.266 0.592 20 30 ACEDRN C=CC[C@H](C)NC(=O)Cn1cncn1 604880756 346966045 /nfs/dbraw/zinc/96/60/45/346966045.db2.gz NCOAYLZIUJTLMT-QMMMGPOBSA-N 0 0 194.238 0.359 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H]1CCC(=O)N1 604880071 346966055 /nfs/dbraw/zinc/96/60/55/346966055.db2.gz PWOZWBPKWDFTQJ-SFYZADRCSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H]1CCC(=O)N1 604880069 346966098 /nfs/dbraw/zinc/96/60/98/346966098.db2.gz PWOZWBPKWDFTQJ-HTQZYQBOSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H](C)NC(C)=O 604880107 346966107 /nfs/dbraw/zinc/96/61/07/346966107.db2.gz UCXFHQYZESIVKE-HTQZYQBOSA-N 0 0 198.266 0.592 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H](C)NC(N)=O 604880988 346966122 /nfs/dbraw/zinc/96/61/22/346966122.db2.gz IXGTZXFIBDSQCZ-RQJHMYQMSA-N 0 0 199.254 0.124 20 30 ACEDRN C=CC[C@H](C)NC(=O)Cn1cccn1 604880752 346966145 /nfs/dbraw/zinc/96/61/45/346966145.db2.gz KYMLJVXTPVGDJV-VIFPVBQESA-N 0 0 193.250 0.964 20 30 ACEDRN C=CC[C@@H](C)NC(=O)Cn1cncn1 604880755 346966191 /nfs/dbraw/zinc/96/61/91/346966191.db2.gz NCOAYLZIUJTLMT-MRVPVSSYSA-N 0 0 194.238 0.359 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H]1CCC(=O)N1 604880070 346966217 /nfs/dbraw/zinc/96/62/17/346966217.db2.gz PWOZWBPKWDFTQJ-JGVFFNPUSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H](C)NC(N)=O 604880985 346966226 /nfs/dbraw/zinc/96/62/26/346966226.db2.gz IXGTZXFIBDSQCZ-BQBZGAKWSA-N 0 0 199.254 0.124 20 30 ACEDRN C=CC[C@H](C)NC(=O)C(=O)NC1CC1 604880421 346966251 /nfs/dbraw/zinc/96/62/51/346966251.db2.gz MPWWCOSRGPFONN-ZETCQYMHSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)C1(C(N)=O)CC1 604881012 346966297 /nfs/dbraw/zinc/96/62/97/346966297.db2.gz MCAVDVMNMSGGOY-SSDOTTSWSA-N 0 0 196.250 0.333 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H]1CCC(=O)N1 604880072 346966303 /nfs/dbraw/zinc/96/63/03/346966303.db2.gz PWOZWBPKWDFTQJ-YUMQZZPRSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H](C)NC(C)=O 604880109 346966351 /nfs/dbraw/zinc/96/63/51/346966351.db2.gz UCXFHQYZESIVKE-SFYZADRCSA-N 0 0 198.266 0.592 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H](C)NC(C)=O 604880108 346966365 /nfs/dbraw/zinc/96/63/65/346966365.db2.gz UCXFHQYZESIVKE-JGVFFNPUSA-N 0 0 198.266 0.592 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@@H]1COCCO1 604881352 346966557 /nfs/dbraw/zinc/96/65/57/346966557.db2.gz IFCGJEVQLGPTSO-IUCAKERBSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@@H]1COCCO1 604881347 346966623 /nfs/dbraw/zinc/96/66/23/346966623.db2.gz IFCGJEVQLGPTSO-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CCNC(N)=O 604902552 346966802 /nfs/dbraw/zinc/96/68/02/346966802.db2.gz KNVOHNQFAKKVIG-SSDOTTSWSA-N 0 0 199.254 0.126 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H]1COCCO1 604881353 346966805 /nfs/dbraw/zinc/96/68/05/346966805.db2.gz IFCGJEVQLGPTSO-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CC[C@@H](C)NC(=O)CN(C)C(C)=O 604881464 346966867 /nfs/dbraw/zinc/96/68/67/346966867.db2.gz VLFFNIISKJBRDH-MRVPVSSYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CC[C@H](C)NC(=O)CCNC(N)=O 604902553 346966893 /nfs/dbraw/zinc/96/68/93/346966893.db2.gz KNVOHNQFAKKVIG-ZETCQYMHSA-N 0 0 199.254 0.126 20 30 ACEDRN C=CC[C@H](C)NC(=O)CN(C)C(C)=O 604881465 346966934 /nfs/dbraw/zinc/96/69/34/346966934.db2.gz VLFFNIISKJBRDH-QMMMGPOBSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H]1COCCO1 604881350 346966947 /nfs/dbraw/zinc/96/69/47/346966947.db2.gz IFCGJEVQLGPTSO-DTWKUNHWSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CCNC(=O)COC1CCOCC1 604972743 346967563 /nfs/dbraw/zinc/96/75/63/346967563.db2.gz XUSIEEODFACKKU-UHFFFAOYSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCCC[N@@H+]1CCO[C@H](C(N)=O)C1 605150255 346968240 /nfs/dbraw/zinc/96/82/40/346968240.db2.gz SJBFFOOZLVSORN-VIFPVBQESA-N 0 0 198.266 0.139 20 30 ACEDRN C=CCCC[N@@H+]1CCO[C@@H](C(N)=O)C1 605150254 346968541 /nfs/dbraw/zinc/96/85/41/346968541.db2.gz SJBFFOOZLVSORN-SECBINFHSA-N 0 0 198.266 0.139 20 30 ACEDRN C[C@@H](O)[C@H]1CCCN(CC#N)C1 606251308 346974050 /nfs/dbraw/zinc/97/40/50/346974050.db2.gz LLESDDSMHGOLBR-BDAKNGLRSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@H](O)[C@H]1CCCN(CC#N)C1 606251310 346974265 /nfs/dbraw/zinc/97/42/65/346974265.db2.gz LLESDDSMHGOLBR-IUCAKERBSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@H](O)[C@@H]1CCCN(CC#N)C1 606251309 346974217 /nfs/dbraw/zinc/97/42/17/346974217.db2.gz LLESDDSMHGOLBR-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@@H](O)[C@@H]1CCCN(CC#N)C1 606251311 346974343 /nfs/dbraw/zinc/97/43/43/346974343.db2.gz LLESDDSMHGOLBR-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCCCO2)CC1 606267239 346974638 /nfs/dbraw/zinc/97/46/38/346974638.db2.gz FTICQXQRKFUXAF-QMMMGPOBSA-N 0 0 194.234 0.728 20 30 ACEDRN Cc1cc(C(=O)NC2(C#N)CC2)no1 606264014 346974651 /nfs/dbraw/zinc/97/46/51/346974651.db2.gz JYZAHDBXMMVWBL-UHFFFAOYSA-N 0 0 191.190 0.769 20 30 ACEDRN N#CCN1CCO[C@H](C(F)(F)F)C1 606267359 346974705 /nfs/dbraw/zinc/97/47/05/346974705.db2.gz QVEYCSJSWJWAHV-LURJTMIESA-N 0 0 194.156 0.773 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCCCO2)CC1 606267237 346974707 /nfs/dbraw/zinc/97/47/07/346974707.db2.gz FTICQXQRKFUXAF-MRVPVSSYSA-N 0 0 194.234 0.728 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ncccc1O 606263966 346974714 /nfs/dbraw/zinc/97/47/14/346974714.db2.gz FSWIIJNPAIYNPX-LURJTMIESA-N 0 0 191.190 0.429 20 30 ACEDRN N#CC1(NC(=O)c2cccnc2)CC1 606258897 346974745 /nfs/dbraw/zinc/97/47/45/346974745.db2.gz HUWMYKLFOOQUGO-UHFFFAOYSA-N 0 0 187.202 0.868 20 30 ACEDRN Cc1n[nH]cc1C(=O)NC1(C#N)CC1 606262688 346974826 /nfs/dbraw/zinc/97/48/26/346974826.db2.gz ABEGTLDSFCIITN-UHFFFAOYSA-N 0 0 190.206 0.504 20 30 ACEDRN Cc1cc(C(=O)NC2(C#N)CC2)[nH]n1 606263005 346974844 /nfs/dbraw/zinc/97/48/44/346974844.db2.gz WBGWKRVJVWEMSM-UHFFFAOYSA-N 0 0 190.206 0.504 20 30 ACEDRN Cn1cccc1C(=O)NC1(C#N)CC1 606260897 346974858 /nfs/dbraw/zinc/97/48/58/346974858.db2.gz SZKCHDSNRTZFTL-UHFFFAOYSA-N 0 0 189.218 0.811 20 30 ACEDRN Cc1nc(NC(=O)C(C)(C)C#N)n[nH]1 606266226 346974915 /nfs/dbraw/zinc/97/49/15/346974915.db2.gz HGUWWUVOPFCDBX-UHFFFAOYSA-N 0 0 193.210 0.601 20 30 ACEDRN N#CC1(NC(=O)c2cnccn2)CC1 606259936 346974928 /nfs/dbraw/zinc/97/49/28/346974928.db2.gz KIHPODDTRRANNM-UHFFFAOYSA-N 0 0 188.190 0.263 20 30 ACEDRN Cn1nccc1C(=O)NC1(C#N)CC1 606262909 346974938 /nfs/dbraw/zinc/97/49/38/346974938.db2.gz UPXSRJDPZPFBQG-UHFFFAOYSA-N 0 0 190.206 0.206 20 30 ACEDRN N#CC1(NC(=O)c2ccccn2)CC1 606259155 346974967 /nfs/dbraw/zinc/97/49/67/346974967.db2.gz RBNNQLREVGECSB-UHFFFAOYSA-N 0 0 187.202 0.868 20 30 ACEDRN Cc1nnccc1C(=O)N[C@@H](C)C#N 606262698 346974972 /nfs/dbraw/zinc/97/49/72/346974972.db2.gz BJYNHLKZHMENCG-LURJTMIESA-N 0 0 190.206 0.427 20 30 ACEDRN N#Cc1ncn(C[C@H]2CCCOC2)n1 606263597 346974993 /nfs/dbraw/zinc/97/49/93/346974993.db2.gz BXFSPKGGESCTGO-MRVPVSSYSA-N 0 0 192.222 0.576 20 30 ACEDRN N#Cc1ncn(CC2(O)CCC2)n1 606254231 346975039 /nfs/dbraw/zinc/97/50/39/346975039.db2.gz JHPQKOIDBRKSTI-UHFFFAOYSA-N 0 0 178.195 0.065 20 30 ACEDRN Cn1cc(C(=O)NC2(C#N)CC2)cn1 606262772 346975138 /nfs/dbraw/zinc/97/51/38/346975138.db2.gz LKBHMNQVRXNAHA-UHFFFAOYSA-N 0 0 190.206 0.206 20 30 ACEDRN N#CCN1CCO[C@@H](C(F)(F)F)C1 606267360 346975629 /nfs/dbraw/zinc/97/56/29/346975629.db2.gz QVEYCSJSWJWAHV-ZCFIWIBFSA-N 0 0 194.156 0.773 20 30 ACEDRN N#C[C@H]1COCCN1C(=O)C1CCC1 606267489 346975637 /nfs/dbraw/zinc/97/56/37/346975637.db2.gz STUBHKKWSZGYEU-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN N#CCC(=O)N1CC[C@]2(CCOC2)C1 606267526 346975639 /nfs/dbraw/zinc/97/56/39/346975639.db2.gz VPEOBTQOXCGPAS-JTQLQIEISA-N 0 0 194.234 0.539 20 30 ACEDRN C[C@@H]1CC(NC(=O)CC#N)C[C@@H](C)O1 606270998 346975641 /nfs/dbraw/zinc/97/56/41/346975641.db2.gz QSANCSHXQQCZPI-HTQZYQBOSA-N 0 0 196.250 0.972 20 30 ACEDRN C[C@H]1CC(NC(=O)CC#N)C[C@H](C)O1 606270999 346975649 /nfs/dbraw/zinc/97/56/49/346975649.db2.gz QSANCSHXQQCZPI-YUMQZZPRSA-N 0 0 196.250 0.972 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCCOC2)CC1 606267473 346975709 /nfs/dbraw/zinc/97/57/09/346975709.db2.gz RHRHRKGSFVMADM-MRVPVSSYSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CCC(=O)N1CC[C@@]2(CCOC2)C1 606267527 346975749 /nfs/dbraw/zinc/97/57/49/346975749.db2.gz VPEOBTQOXCGPAS-SNVBAGLBSA-N 0 0 194.234 0.539 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)C1CCC1 606267486 346975887 /nfs/dbraw/zinc/97/58/87/346975887.db2.gz STUBHKKWSZGYEU-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)CC#N)C[C@@H](C)O1 606270997 346975933 /nfs/dbraw/zinc/97/59/33/346975933.db2.gz QSANCSHXQQCZPI-AYMMMOKOSA-N 0 0 196.250 0.972 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCCOC2)CC1 606267474 346975980 /nfs/dbraw/zinc/97/59/80/346975980.db2.gz RHRHRKGSFVMADM-QMMMGPOBSA-N 0 0 194.234 0.585 20 30 ACEDRN C=CCNC(=O)c1ccc(OC)nn1 606345054 346981680 /nfs/dbraw/zinc/98/16/80/346981680.db2.gz UBARZKFJRYTZMZ-UHFFFAOYSA-N 0 0 193.206 0.401 20 30 ACEDRN C=CCCC(=O)N[C@@H]1CCN(C)C1=O 606333374 346981685 /nfs/dbraw/zinc/98/16/85/346981685.db2.gz DASZSOHAXYTCTG-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCC(=O)N[C@H]1CCN(C)C1=O 606333375 346981698 /nfs/dbraw/zinc/98/16/98/346981698.db2.gz DASZSOHAXYTCTG-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCN1C(=O)CN(C2CC2)C1=O 606756047 346983155 /nfs/dbraw/zinc/98/31/55/346983155.db2.gz YLKWVDHPDQTXGL-UHFFFAOYSA-N 0 0 194.234 0.989 20 30 ACEDRN C=CCNC(=O)NCc1cc(C)n[nH]1 606476641 346983177 /nfs/dbraw/zinc/98/31/77/346983177.db2.gz QHLHTKOBWCROIW-UHFFFAOYSA-N 0 0 194.238 0.703 20 30 ACEDRN CC#CCN(C)CC(=O)N(CC)CC 607723914 346991753 /nfs/dbraw/zinc/99/17/53/346991753.db2.gz KWXBMGILNDOPOC-UHFFFAOYSA-N 0 0 196.294 0.810 20 30 ACEDRN CC#CC[N@H+](CCCOC)CCOC 607727359 346992599 /nfs/dbraw/zinc/99/25/99/346992599.db2.gz LNNOALOPTCGNNL-UHFFFAOYSA-N 0 0 199.294 0.995 20 30 ACEDRN CC#CCN(C)[C@H]1CCCCNC1=O 607729025 346993495 /nfs/dbraw/zinc/99/34/95/346993495.db2.gz MGQLEIFDSGTNAQ-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN CC#CCN(C)[C@@H]1CCCCNC1=O 607729026 346993501 /nfs/dbraw/zinc/99/35/01/346993501.db2.gz MGQLEIFDSGTNAQ-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN C=C(C)CN1CCO[C@H](COC)C1 607742990 346996289 /nfs/dbraw/zinc/99/62/89/346996289.db2.gz XRXSZMAGZCQWCE-JTQLQIEISA-N 0 0 185.267 0.910 20 30 ACEDRN C=C(C)CN1CCO[C@@H](COC)C1 607742991 346996351 /nfs/dbraw/zinc/99/63/51/346996351.db2.gz XRXSZMAGZCQWCE-SNVBAGLBSA-N 0 0 185.267 0.910 20 30 ACEDRN CC#CCN1CCO[C@H](COC)C1 607743108 346996530 /nfs/dbraw/zinc/99/65/30/346996530.db2.gz ROEKXRRTGKSSEZ-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN CC#CCN1CCO[C@@H](COC)C1 607743109 346996726 /nfs/dbraw/zinc/99/67/26/346996726.db2.gz ROEKXRRTGKSSEZ-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C=CCNC(=O)[C@H]1CN(CC)CCO1 608007926 346998312 /nfs/dbraw/zinc/99/83/12/346998312.db2.gz CBSVXEHWPNDCBJ-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCNC(=O)[C@@H]1CN(CC)CCO1 608007927 346998390 /nfs/dbraw/zinc/99/83/90/346998390.db2.gz CBSVXEHWPNDCBJ-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN CC#CCn1cnc2ncccc2c1=O 608101823 346999080 /nfs/dbraw/zinc/99/90/80/346999080.db2.gz RUHYWPHIVLGJHM-UHFFFAOYSA-N 0 0 199.213 0.815 20 30 ACEDRN C=CCNC(=O)N[C@H](C)[C@H]1CCOC1 608142902 347000238 /nfs/dbraw/zinc/00/02/38/347000238.db2.gz BALVTZMYFNPNJD-BDAKNGLRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)N[C@@H](C)[C@H]1CCOC1 608142904 347000454 /nfs/dbraw/zinc/00/04/54/347000454.db2.gz BALVTZMYFNPNJD-IUCAKERBSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)N[C@@H](C)[C@@H]1CCOC1 608142903 347000512 /nfs/dbraw/zinc/00/05/12/347000512.db2.gz BALVTZMYFNPNJD-DTWKUNHWSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)N[C@H](C)[C@@H]1CCOC1 608142905 347000536 /nfs/dbraw/zinc/00/05/36/347000536.db2.gz BALVTZMYFNPNJD-RKDXNWHRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCN(C)Cc1ncnn1C 608752450 347013686 /nfs/dbraw/zinc/01/36/86/347013686.db2.gz KBJPVHDSTRXOPQ-UHFFFAOYSA-N 0 0 166.228 0.433 20 30 ACEDRN CC#CCN(C)Cc1ncnn1C 608752453 347014038 /nfs/dbraw/zinc/01/40/38/347014038.db2.gz KHNKZFWARDMMTH-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1c[nH]cn1 608783225 347014421 /nfs/dbraw/zinc/01/44/21/347014421.db2.gz IOVSWUYIOQSXOC-ZETCQYMHSA-N 0 0 192.222 0.641 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N[C@@H](C#N)CC 608816860 347014443 /nfs/dbraw/zinc/01/44/43/347014443.db2.gz ISORRYUURHKKLU-HRDYMLBCSA-N 0 0 196.250 0.830 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N[C@H](C#N)CC 608816859 347014455 /nfs/dbraw/zinc/01/44/55/347014455.db2.gz ISORRYUURHKKLU-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN N#Cc1nccnc1Nc1cn[nH]c1 608830615 347014505 /nfs/dbraw/zinc/01/45/05/347014505.db2.gz MHDWNLLYLAEFBU-UHFFFAOYSA-N 0 0 186.178 0.815 20 30 ACEDRN CCOC(=O)CC(=O)N[C@@H](C#N)CC 608817108 347014514 /nfs/dbraw/zinc/01/45/14/347014514.db2.gz RDJIICXJPHJWAV-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)N[C@H](C#N)CC 608816862 347014550 /nfs/dbraw/zinc/01/45/50/347014550.db2.gz ISORRYUURHKKLU-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN CCOC(=O)CC(=O)N[C@H](C#N)CC 608817109 347014552 /nfs/dbraw/zinc/01/45/52/347014552.db2.gz RDJIICXJPHJWAV-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@H](C#N)NC(=O)COCC1CC1 608817043 347014590 /nfs/dbraw/zinc/01/45/90/347014590.db2.gz HKULWZWBWLVIFK-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCC(=O)OC 608816887 347014613 /nfs/dbraw/zinc/01/46/13/347014613.db2.gz QTVZULOHAHRYTD-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN C=CCCC(=O)NC[C@H](C)C(=O)OC 608817710 347014617 /nfs/dbraw/zinc/01/46/17/347014617.db2.gz BLQBAWKVNBKWKN-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCCC(=O)NC[C@@H](C)C(=O)OC 608817709 347014631 /nfs/dbraw/zinc/01/46/31/347014631.db2.gz BLQBAWKVNBKWKN-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCC(=O)OC 608816886 347014660 /nfs/dbraw/zinc/01/46/60/347014660.db2.gz QTVZULOHAHRYTD-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN C=CCCOCC(=O)N[C@H](C#N)CC 608816852 347014679 /nfs/dbraw/zinc/01/46/79/347014679.db2.gz HXYISQSOHKDLEO-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@@H](C#N)NC(=O)COCC1CC1 608817044 347014695 /nfs/dbraw/zinc/01/46/95/347014695.db2.gz HKULWZWBWLVIFK-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN C=CCCOCC(=O)N[C@@H](C#N)CC 608816851 347014709 /nfs/dbraw/zinc/01/47/09/347014709.db2.gz HXYISQSOHKDLEO-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)CC 608816861 347014717 /nfs/dbraw/zinc/01/47/17/347014717.db2.gz ISORRYUURHKKLU-IWSPIJDZSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1c[nH]cn1 608783224 347014753 /nfs/dbraw/zinc/01/47/53/347014753.db2.gz IOVSWUYIOQSXOC-SSDOTTSWSA-N 0 0 192.222 0.641 20 30 ACEDRN Cc1noc(C)c1C(=O)N(C)CC#N 608777468 347014767 /nfs/dbraw/zinc/01/47/67/347014767.db2.gz LIWYAHDYBXPWDJ-UHFFFAOYSA-N 0 0 193.206 0.887 20 30 ACEDRN COC(=O)[C@H](C)CN(CC#N)C1CC1 608864900 347015062 /nfs/dbraw/zinc/01/50/62/347015062.db2.gz WTGFRIPSXSLKRF-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1cc(C#N)ccc1OCC(N)=O 608886276 347015074 /nfs/dbraw/zinc/01/50/74/347015074.db2.gz BUYNMOCVYFNZPB-UHFFFAOYSA-N 0 0 190.202 0.731 20 30 ACEDRN COC(=O)[C@@H](C)CN(CC#N)C1CC1 608864901 347015245 /nfs/dbraw/zinc/01/52/45/347015245.db2.gz WTGFRIPSXSLKRF-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1(C)CCOCC1 608853381 347015278 /nfs/dbraw/zinc/01/52/78/347015278.db2.gz KBGDBUVTJZQIML-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCc1noc(CN(C)CC#N)n1 608866637 347015321 /nfs/dbraw/zinc/01/53/21/347015321.db2.gz IPDOOFHILMOMDJ-UHFFFAOYSA-N 0 0 180.211 0.587 20 30 ACEDRN COC(=O)CN(CCC#N)CC1CC1 608840008 347015380 /nfs/dbraw/zinc/01/53/80/347015380.db2.gz UMWMOFCAQOEGAL-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CCN1CCC[C@@H](CCC(N)=O)C1 608910696 347015488 /nfs/dbraw/zinc/01/54/88/347015488.db2.gz GGKOXVCGMXFFRA-VIFPVBQESA-N 0 0 195.266 0.487 20 30 ACEDRN CC[C@@H]1CCC[N@@H+]1CC(=O)NCC#N 609419633 347017414 /nfs/dbraw/zinc/01/74/14/347017414.db2.gz BMPKMGWVNCKRRL-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN CN(CC#N)CCN1CCCC1=O 609039886 347015770 /nfs/dbraw/zinc/01/57/70/347015770.db2.gz PAMFVHRIFYJYKH-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN CCOCCC(=O)NC1(C#N)CCC1 609108980 347015830 /nfs/dbraw/zinc/01/58/30/347015830.db2.gz NQGUHOUYLQEDSB-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CN(CC#N)Cc1noc(C2CC2)n1 609039936 347015892 /nfs/dbraw/zinc/01/58/92/347015892.db2.gz WQDYMOYNAQXIQI-UHFFFAOYSA-N 0 0 192.222 0.902 20 30 ACEDRN Cc1nc(CN(C)CC#N)no1 609040226 347016058 /nfs/dbraw/zinc/01/60/58/347016058.db2.gz QYRZPWUCFRCFFB-UHFFFAOYSA-N 0 0 166.184 0.333 20 30 ACEDRN CCOCCC(=O)N(CC#N)C1CC1 609102330 347016191 /nfs/dbraw/zinc/01/61/91/347016191.db2.gz LJVBSRAPCFDRTO-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN CCCc1nc(CN(C)CC#N)no1 609039932 347016209 /nfs/dbraw/zinc/01/62/09/347016209.db2.gz VRAGUGQKFRSXFA-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN CCc1noc(CN(C)CCC#N)n1 609046347 347016262 /nfs/dbraw/zinc/01/62/62/347016262.db2.gz MAPGNUSYRZTRGH-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN COCC(=O)N(CCC#N)CC1CC1 609142675 347016593 /nfs/dbraw/zinc/01/65/93/347016593.db2.gz UAVAOSKPHPGTJT-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C=CCOCC(=O)N(C)C[C@H](C)C#N 609167085 347016615 /nfs/dbraw/zinc/01/66/15/347016615.db2.gz QOEYHMAYPAMLFD-SECBINFHSA-N 0 0 196.250 0.807 20 30 ACEDRN C=CCOCC(=O)N(C)[C@@H](C)CC#N 609175540 347016634 /nfs/dbraw/zinc/01/66/34/347016634.db2.gz JOTVKJIVBXLYIZ-VIFPVBQESA-N 0 0 196.250 0.950 20 30 ACEDRN C=CCOCC(=O)N(CC#N)C1CC1 609167075 347016639 /nfs/dbraw/zinc/01/66/39/347016639.db2.gz USJOIAVFHAHWSN-UHFFFAOYSA-N 0 0 194.234 0.704 20 30 ACEDRN N#CCN(CCCO)CC(F)(F)F 609157528 347016663 /nfs/dbraw/zinc/01/66/63/347016663.db2.gz BPAAOXMJYTWENI-UHFFFAOYSA-N 0 0 196.172 0.757 20 30 ACEDRN C=CCOCC(=O)N(C)C[C@@H](C)C#N 609167094 347016668 /nfs/dbraw/zinc/01/66/68/347016668.db2.gz QOEYHMAYPAMLFD-VIFPVBQESA-N 0 0 196.250 0.807 20 30 ACEDRN C=CCOCC(=O)N[C@H](C#N)CCC 609170312 347016675 /nfs/dbraw/zinc/01/66/75/347016675.db2.gz NPXSPTADGUJTEO-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN COCCNC(=O)NCCCCC#N 609147976 347016682 /nfs/dbraw/zinc/01/66/82/347016682.db2.gz BTGCHBJHDSTKIY-UHFFFAOYSA-N 0 0 199.254 0.626 20 30 ACEDRN N#CC1(NC(=O)c2cocn2)CCC1 609167749 347016715 /nfs/dbraw/zinc/01/67/15/347016715.db2.gz VKIHJEPWGJLBRY-UHFFFAOYSA-N 0 0 191.190 0.851 20 30 ACEDRN C=CCOCC(=O)N[C@](C)(C#N)CC 609169197 347016746 /nfs/dbraw/zinc/01/67/46/347016746.db2.gz VKSCYMSCEABUHY-JTQLQIEISA-N 0 0 196.250 0.997 20 30 ACEDRN N#CCCCCNC(=O)NCCCO 609148495 347016752 /nfs/dbraw/zinc/01/67/52/347016752.db2.gz MTNFRPUHCZSHMO-UHFFFAOYSA-N 0 0 199.254 0.362 20 30 ACEDRN C=CCOCC(=O)N[C@@](C)(C#N)CC 609169199 347016769 /nfs/dbraw/zinc/01/67/69/347016769.db2.gz VKSCYMSCEABUHY-SNVBAGLBSA-N 0 0 196.250 0.997 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C#N)CCC 609170311 347016800 /nfs/dbraw/zinc/01/68/00/347016800.db2.gz NPXSPTADGUJTEO-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN C[C@H](CO)NC(=O)NCCCCC#N 609148197 347016804 /nfs/dbraw/zinc/01/68/04/347016804.db2.gz MZXHGXPVRLPNNF-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN CCc1nnc(CN(CC)CC#N)o1 609194155 347016824 /nfs/dbraw/zinc/01/68/24/347016824.db2.gz XIZPUOGWQNASDQ-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN C=CCOCC(=O)N(C)[C@H](C)CC#N 609175539 347016836 /nfs/dbraw/zinc/01/68/36/347016836.db2.gz JOTVKJIVBXLYIZ-SECBINFHSA-N 0 0 196.250 0.950 20 30 ACEDRN N#CCNC(=O)CCc1ccncc1 609168872 347016861 /nfs/dbraw/zinc/01/68/61/347016861.db2.gz LZFIXBYVFXRCFC-UHFFFAOYSA-N 0 0 189.218 0.654 20 30 ACEDRN C=CCOCC(=O)NCCCCC#N 609175439 347016865 /nfs/dbraw/zinc/01/68/65/347016865.db2.gz FIXXGUKUDJOOSO-UHFFFAOYSA-N 0 0 196.250 0.999 20 30 ACEDRN C=CCOCC(=O)NC1(C#N)CCC1 609167568 347016875 /nfs/dbraw/zinc/01/68/75/347016875.db2.gz GPYQSIBNTHAISS-UHFFFAOYSA-N 0 0 194.234 0.751 20 30 ACEDRN C[C@@H](CO)NC(=O)NCCCCC#N 609148198 347016884 /nfs/dbraw/zinc/01/68/84/347016884.db2.gz MZXHGXPVRLPNNF-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN N#CCCCCNC(=O)c1cnc[nH]1 609147379 347016896 /nfs/dbraw/zinc/01/68/96/347016896.db2.gz UMJATVQTPQXZHZ-UHFFFAOYSA-N 0 0 192.222 0.833 20 30 ACEDRN CC(C)(C)CN(CC#N)CCO 609317048 347017240 /nfs/dbraw/zinc/01/72/40/347017240.db2.gz JDRFSDLLTVPONN-UHFFFAOYSA-N 0 0 170.256 0.850 20 30 ACEDRN CC(C)[N@H+](CC(=O)NCC#N)C1CC1 609417428 347017241 /nfs/dbraw/zinc/01/72/41/347017241.db2.gz LGPPSOQRTJJOAV-UHFFFAOYSA-N 0 0 195.266 0.499 20 30 ACEDRN CCC[N@H+](C)CC(=O)N[C@@H](C)CC#N 609316256 347017244 /nfs/dbraw/zinc/01/72/44/347017244.db2.gz KPHWAOCZRRIJLM-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CN(CC#N)CC(=O)NCC1CCC1 609419706 347017274 /nfs/dbraw/zinc/01/72/74/347017274.db2.gz JITMYMBTHHPIKE-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CCC[N@H+](C)CC(=O)N[C@H](C)CC#N 609316255 347017281 /nfs/dbraw/zinc/01/72/81/347017281.db2.gz KPHWAOCZRRIJLM-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CC(C)[C@H](C)[N@H+](C)CC(=O)NCC#N 609417433 347017317 /nfs/dbraw/zinc/01/73/17/347017317.db2.gz NXUUKVIXULZUEP-VIFPVBQESA-N 0 0 197.282 0.602 20 30 ACEDRN CC(C)[C@@H](C)[N@H+](C)CC(=O)NCC#N 609417432 347017333 /nfs/dbraw/zinc/01/73/33/347017333.db2.gz NXUUKVIXULZUEP-SECBINFHSA-N 0 0 197.282 0.602 20 30 ACEDRN CC(C)CC[N@H+](C)CC(=O)NCC#N 609417629 347017336 /nfs/dbraw/zinc/01/73/36/347017336.db2.gz BGZHCLQUEQXRSH-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CC(=O)NCCCN(CC#N)C1CC1 609203785 347017383 /nfs/dbraw/zinc/01/73/83/347017383.db2.gz UHVBTWUPVWENLT-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CCCCCNC(=O)CN(C)CC#N 609203656 347017433 /nfs/dbraw/zinc/01/74/33/347017433.db2.gz OBUWYYHKKQZUMQ-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1cocn1 609522554 347018093 /nfs/dbraw/zinc/01/80/93/347018093.db2.gz ZQMKHXVCBORDIZ-ZETCQYMHSA-N 0 0 193.206 0.953 20 30 ACEDRN CCCC[N@H+](CC)CC(=O)NCC#N 609417461 347017455 /nfs/dbraw/zinc/01/74/55/347017455.db2.gz YUZYNKCSKYCGFZ-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CC[C@H]1CCC[N@@H+]1CC(=O)NCC#N 609419634 347017576 /nfs/dbraw/zinc/01/75/76/347017576.db2.gz BMPKMGWVNCKRRL-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN C[N@H+](CC(=O)NCC#N)C1CCCC1 609417414 347017612 /nfs/dbraw/zinc/01/76/12/347017612.db2.gz GEJQKFLVAURGEY-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CCC[N@H+](CC(=O)NCC#N)C1CC1 609417791 347017696 /nfs/dbraw/zinc/01/76/96/347017696.db2.gz YRBQWAKDLHREJA-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN C[N@H+](CC(=O)NCC#N)CC(C)(C)C 609419767 347017711 /nfs/dbraw/zinc/01/77/11/347017711.db2.gz RFXROFYSFHKLQW-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN C=CCCOCC(=O)NC[C@H](C)C#N 609523868 347018066 /nfs/dbraw/zinc/01/80/66/347018066.db2.gz VOCIZOXTAGFFHV-SECBINFHSA-N 0 0 196.250 0.855 20 30 ACEDRN C=CCCOCC(=O)NC[C@@H](C)C#N 609523869 347018101 /nfs/dbraw/zinc/01/81/01/347018101.db2.gz VOCIZOXTAGFFHV-VIFPVBQESA-N 0 0 196.250 0.855 20 30 ACEDRN CC(C)(C)CN(CCC#N)CC(N)=O 609487379 347018113 /nfs/dbraw/zinc/01/81/13/347018113.db2.gz KNUFZMRAVNPLKG-UHFFFAOYSA-N 0 0 197.282 0.733 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)NC[C@@H](C)C#N 609523823 347018126 /nfs/dbraw/zinc/01/81/26/347018126.db2.gz ROQHTUROLWQSGP-XHNCKOQMSA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H](C#N)CNC(=O)COCC1CC1 609523646 347018129 /nfs/dbraw/zinc/01/81/29/347018129.db2.gz GNODKVKCMRZYHU-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN N#CCN(CC#N)C(=O)c1cc[nH]c1 609456879 347018179 /nfs/dbraw/zinc/01/81/79/347018179.db2.gz QFEYCESTWGCXIY-UHFFFAOYSA-N 0 0 188.190 0.504 20 30 ACEDRN C[C@H](C#N)CNC(=O)COCC1CC1 609523645 347018187 /nfs/dbraw/zinc/01/81/87/347018187.db2.gz GNODKVKCMRZYHU-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C#N)C(C)C 609522568 347018193 /nfs/dbraw/zinc/01/81/93/347018193.db2.gz FCMYZLPCDIVEOW-VIFPVBQESA-N 0 0 196.250 0.853 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1cocn1 609522553 347018250 /nfs/dbraw/zinc/01/82/50/347018250.db2.gz ZQMKHXVCBORDIZ-SSDOTTSWSA-N 0 0 193.206 0.953 20 30 ACEDRN CCOC(=O)CC(=O)NC[C@@H](C)C#N 609524139 347018290 /nfs/dbraw/zinc/01/82/90/347018290.db2.gz QZJHNOUXXPUXPK-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN N#C[C@@H]1CN(Cc2ccno2)CCO1 609540240 347018303 /nfs/dbraw/zinc/01/83/03/347018303.db2.gz SUYJVNXGTHWWSB-SECBINFHSA-N 0 0 193.206 0.399 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)NC[C@H](C)C#N 609523821 347018392 /nfs/dbraw/zinc/01/83/92/347018392.db2.gz ROQHTUROLWQSGP-HRDYMLBCSA-N 0 0 196.250 0.687 20 30 ACEDRN N#C[C@@H]1CN(Cc2ncc[nH]2)CCO1 609539638 347018410 /nfs/dbraw/zinc/01/84/10/347018410.db2.gz AFWUSBHFBVJFKO-MRVPVSSYSA-N 0 0 192.222 0.134 20 30 ACEDRN N#C[C@H]1CN(Cc2ncc[nH]2)CCO1 609539639 347018438 /nfs/dbraw/zinc/01/84/38/347018438.db2.gz AFWUSBHFBVJFKO-QMMMGPOBSA-N 0 0 192.222 0.134 20 30 ACEDRN C=CCN(CC=C)CC(=O)NCC#N 609423448 347018450 /nfs/dbraw/zinc/01/84/50/347018450.db2.gz LXNQOPMSMDGNPX-UHFFFAOYSA-N 0 0 193.250 0.300 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)NC[C@@H](C)C#N 609523820 347018478 /nfs/dbraw/zinc/01/84/78/347018478.db2.gz ROQHTUROLWQSGP-DJLDLDEBSA-N 0 0 196.250 0.687 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)NC[C@H](C)C#N 609523822 347018522 /nfs/dbraw/zinc/01/85/22/347018522.db2.gz ROQHTUROLWQSGP-IWSPIJDZSA-N 0 0 196.250 0.687 20 30 ACEDRN CCOC(=O)CC(=O)NC[C@H](C)C#N 609524138 347018527 /nfs/dbraw/zinc/01/85/27/347018527.db2.gz QZJHNOUXXPUXPK-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN CN(CC#N)Cc1ncc[nH]1 609487778 347018546 /nfs/dbraw/zinc/01/85/46/347018546.db2.gz QKDBLQMXQQMAIE-UHFFFAOYSA-N 0 0 150.185 0.365 20 30 ACEDRN C=CCOCC(=O)N[C@H](C#N)C(C)C 609522567 347018571 /nfs/dbraw/zinc/01/85/71/347018571.db2.gz FCMYZLPCDIVEOW-SECBINFHSA-N 0 0 196.250 0.853 20 30 ACEDRN COC(=O)C(C)(C)NC(=O)[C@H](C)C#N 609620652 347018797 /nfs/dbraw/zinc/01/87/97/347018797.db2.gz AJSBDJMMVNNORH-ZCFIWIBFSA-N 0 0 198.222 0.214 20 30 ACEDRN CN(CCC#N)Cc1cc[nH]n1 609626408 347018819 /nfs/dbraw/zinc/01/88/19/347018819.db2.gz KGAVQLRTUQHARP-UHFFFAOYSA-N 0 0 164.212 0.755 20 30 ACEDRN N#C[C@H]1CN(Cc2ccno2)CCO1 609540241 347018979 /nfs/dbraw/zinc/01/89/79/347018979.db2.gz SUYJVNXGTHWWSB-VIFPVBQESA-N 0 0 193.206 0.399 20 30 ACEDRN CN(CCC#N)CCN1CCCC1=O 609578235 347019030 /nfs/dbraw/zinc/01/90/30/347019030.db2.gz XWVGWHWKIHBRNO-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN CCOC[C@H](O)CN(CC#N)C1CC1 609600265 347019240 /nfs/dbraw/zinc/01/92/40/347019240.db2.gz VOIHQRAELBVRRF-SNVBAGLBSA-N 0 0 198.266 0.372 20 30 ACEDRN CCn1cc(C(=O)N(C)CC#N)cn1 609622275 347019343 /nfs/dbraw/zinc/01/93/43/347019343.db2.gz TVKWRUYDUFDMSS-UHFFFAOYSA-N 0 0 192.222 0.499 20 30 ACEDRN COC(=O)C(C)(C)NC(=O)[C@@H](C)C#N 609620651 347019447 /nfs/dbraw/zinc/01/94/47/347019447.db2.gz AJSBDJMMVNNORH-LURJTMIESA-N 0 0 198.222 0.214 20 30 ACEDRN CCOC[C@@H](O)CN(CC#N)C1CC1 609600264 347019456 /nfs/dbraw/zinc/01/94/56/347019456.db2.gz VOIHQRAELBVRRF-JTQLQIEISA-N 0 0 198.266 0.372 20 30 ACEDRN N#CC1(NC(=O)C[C@@H]2CCCO2)CC1 609647773 347019710 /nfs/dbraw/zinc/01/97/10/347019710.db2.gz GVCJOECRJNNHTM-QMMMGPOBSA-N 0 0 194.234 0.728 20 30 ACEDRN CC(CN(C)CC#N)CN(C)CC#N 609894451 347019843 /nfs/dbraw/zinc/01/98/43/347019843.db2.gz MRCCRRUDFKSHCH-UHFFFAOYSA-N 0 0 194.282 0.533 20 30 ACEDRN CCOCCCC(=O)NC1(C#N)CC1 609647775 347019778 /nfs/dbraw/zinc/01/97/78/347019778.db2.gz IEIFJKTWXQASID-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN COc1ccnc(C(=O)NCC#N)c1 609700911 347019817 /nfs/dbraw/zinc/01/98/17/347019817.db2.gz ARCKMQLQVSKRNZ-UHFFFAOYSA-N 0 0 191.190 0.344 20 30 ACEDRN N#CC1(NC(=O)COCC2CC2)CC1 609648163 347019880 /nfs/dbraw/zinc/01/98/80/347019880.db2.gz HVTOAZRUSSXDOB-UHFFFAOYSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CCN1CCc2n[nH]cc2C1 609846187 347020079 /nfs/dbraw/zinc/02/00/79/347020079.db2.gz WBOOAMBKZQMNSZ-UHFFFAOYSA-N 0 0 162.196 0.291 20 30 ACEDRN CN(CC#N)C(=O)Cc1cccnc1 609792852 347020085 /nfs/dbraw/zinc/02/00/85/347020085.db2.gz MQJGYWRAVDQJBW-UHFFFAOYSA-N 0 0 189.218 0.606 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1ncccc1O 609841428 347020094 /nfs/dbraw/zinc/02/00/94/347020094.db2.gz CZUCUGDMXBTEMZ-ZCFIWIBFSA-N 0 0 191.190 0.885 20 30 ACEDRN N#CCCN1CCC[C@@H](OCCO)C1 609673035 347020214 /nfs/dbraw/zinc/02/02/14/347020214.db2.gz RUBXGKAANJNDEG-SNVBAGLBSA-N 0 0 198.266 0.373 20 30 ACEDRN N#CCCN1CCC[C@H](OCCO)C1 609673034 347020321 /nfs/dbraw/zinc/02/03/21/347020321.db2.gz RUBXGKAANJNDEG-JTQLQIEISA-N 0 0 198.266 0.373 20 30 ACEDRN COCCCCCn1cnc(C#N)n1 609722008 347020342 /nfs/dbraw/zinc/02/03/42/347020342.db2.gz RTIPIVAAOVVWPQ-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN CC1(Cn2cnc(C#N)n2)COC1 609831208 347020349 /nfs/dbraw/zinc/02/03/49/347020349.db2.gz JAJHRRMWUZLDKX-UHFFFAOYSA-N 0 0 178.195 0.186 20 30 ACEDRN CCCCNC(=O)CCN(C)CC#N 609705020 347020373 /nfs/dbraw/zinc/02/03/73/347020373.db2.gz GQCIMEIBDJZAQL-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1ncccc1O 609841427 347020378 /nfs/dbraw/zinc/02/03/78/347020378.db2.gz CZUCUGDMXBTEMZ-LURJTMIESA-N 0 0 191.190 0.885 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)c1cnc[nH]1 609911463 347020694 /nfs/dbraw/zinc/02/06/94/347020694.db2.gz KCTAEFXOWSDQJX-VIFPVBQESA-N 0 0 192.222 0.832 20 30 ACEDRN N#CC1(NC(=O)Cn2cccn2)CC1 609989929 347020737 /nfs/dbraw/zinc/02/07/37/347020737.db2.gz INTGDWCNDQFLAW-UHFFFAOYSA-N 0 0 190.206 0.055 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)NC1(C#N)CC1 609990730 347020796 /nfs/dbraw/zinc/02/07/96/347020796.db2.gz KAWCSWLRLOCKSL-JGVFFNPUSA-N 0 0 194.234 0.584 20 30 ACEDRN COC(=O)CCCNC(=O)[C@H](C)C#N 609920358 347020818 /nfs/dbraw/zinc/02/08/18/347020818.db2.gz HTFCJTPMPOLFEI-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN N#CCN(C(=O)c1c[nH]cn1)C1CC1 609910610 347020836 /nfs/dbraw/zinc/02/08/36/347020836.db2.gz FEMZHMZIRONPJR-UHFFFAOYSA-N 0 0 190.206 0.538 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)NC1(C#N)CC1 609990729 347020894 /nfs/dbraw/zinc/02/08/94/347020894.db2.gz KAWCSWLRLOCKSL-HTQZYQBOSA-N 0 0 194.234 0.584 20 30 ACEDRN Cn1ccc(C(=O)NC2(C#N)CC2)n1 609990204 347020897 /nfs/dbraw/zinc/02/08/97/347020897.db2.gz VGDBHOWGTQMYSR-UHFFFAOYSA-N 0 0 190.206 0.206 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1ccc[nH]c1=O 609920707 347020901 /nfs/dbraw/zinc/02/09/01/347020901.db2.gz CBRCQIHRKYWVKL-LURJTMIESA-N 0 0 191.190 0.885 20 30 ACEDRN Cc1cc(CNC(=O)[C@H](C)C#N)[nH]n1 609921518 347020939 /nfs/dbraw/zinc/02/09/39/347020939.db2.gz GIVJGGTXNKXLOM-ZCFIWIBFSA-N 0 0 192.222 0.494 20 30 ACEDRN CCN(CCC#N)C(=O)c1c[nH]cn1 609927839 347020946 /nfs/dbraw/zinc/02/09/46/347020946.db2.gz NECPUYQPMJUXRO-UHFFFAOYSA-N 0 0 192.222 0.785 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1c[nH]ccc1=O 609920189 347020955 /nfs/dbraw/zinc/02/09/55/347020955.db2.gz SBOJFTVAJYNUHQ-ZCFIWIBFSA-N 0 0 191.190 0.473 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)c1cnc[nH]1 609911461 347020960 /nfs/dbraw/zinc/02/09/60/347020960.db2.gz KCTAEFXOWSDQJX-SECBINFHSA-N 0 0 192.222 0.832 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1ccc[nH]c1=O 609920708 347021004 /nfs/dbraw/zinc/02/10/04/347021004.db2.gz CBRCQIHRKYWVKL-ZCFIWIBFSA-N 0 0 191.190 0.885 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1c[nH]ccc1=O 609920188 347021014 /nfs/dbraw/zinc/02/10/14/347021014.db2.gz SBOJFTVAJYNUHQ-LURJTMIESA-N 0 0 191.190 0.473 20 30 ACEDRN CCCCOCC(=O)NC1(C#N)CC1 609990421 347021019 /nfs/dbraw/zinc/02/10/19/347021019.db2.gz MNHBXUPHSFRVAL-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)c1c[nH]cn1 609911468 347021022 /nfs/dbraw/zinc/02/10/22/347021022.db2.gz KFGBTBNFDOQNCN-ZETCQYMHSA-N 0 0 192.222 0.784 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)c1c[nH]cn1 609911464 347021028 /nfs/dbraw/zinc/02/10/28/347021028.db2.gz KFGBTBNFDOQNCN-SSDOTTSWSA-N 0 0 192.222 0.784 20 30 ACEDRN Cc1cc(CNC(=O)[C@@H](C)C#N)[nH]n1 609921517 347021042 /nfs/dbraw/zinc/02/10/42/347021042.db2.gz GIVJGGTXNKXLOM-LURJTMIESA-N 0 0 192.222 0.494 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)NC1(C#N)CC1 609990732 347021048 /nfs/dbraw/zinc/02/10/48/347021048.db2.gz KAWCSWLRLOCKSL-YUMQZZPRSA-N 0 0 194.234 0.584 20 30 ACEDRN COCCCCC(=O)NC1(C#N)CC1 609989933 347021090 /nfs/dbraw/zinc/02/10/90/347021090.db2.gz JMWCQRHYLQUGSY-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN COC(=O)CCCNC(=O)[C@@H](C)C#N 609920359 347021122 /nfs/dbraw/zinc/02/11/22/347021122.db2.gz HTFCJTPMPOLFEI-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)c1cnc[nH]1 609911487 347021206 /nfs/dbraw/zinc/02/12/06/347021206.db2.gz KTAZZQNBDSEWRH-ZETCQYMHSA-N 0 0 192.222 0.832 20 30 ACEDRN COC(=O)CCC(=O)NC1(C#N)CC1 609990542 347021211 /nfs/dbraw/zinc/02/12/11/347021211.db2.gz QUKLZQOBZHOLMZ-UHFFFAOYSA-N 0 0 196.206 0.112 20 30 ACEDRN C=CCCOCC(=O)NC1(C#N)CC1 609990056 347021224 /nfs/dbraw/zinc/02/12/24/347021224.db2.gz OVFBCSNCDAKAMY-UHFFFAOYSA-N 0 0 194.234 0.751 20 30 ACEDRN CCC[C@H](C#N)NC(=O)c1cnc[nH]1 609911486 347021227 /nfs/dbraw/zinc/02/12/27/347021227.db2.gz KTAZZQNBDSEWRH-SSDOTTSWSA-N 0 0 192.222 0.832 20 30 ACEDRN Cc1ocnc1C(=O)NC1(C#N)CC1 609990758 347021231 /nfs/dbraw/zinc/02/12/31/347021231.db2.gz KWNLGSXMFXSTNM-UHFFFAOYSA-N 0 0 191.190 0.769 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)NC1(C#N)CC1 609990731 347021257 /nfs/dbraw/zinc/02/12/57/347021257.db2.gz KAWCSWLRLOCKSL-SFYZADRCSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)Cc1ccon1 610091087 347021543 /nfs/dbraw/zinc/02/15/43/347021543.db2.gz GSERVBXYUFBPGJ-SSDOTTSWSA-N 0 0 193.206 0.793 20 30 ACEDRN CCN(CC#N)C(=O)Cc1cc[nH]n1 610257586 347022341 /nfs/dbraw/zinc/02/23/41/347022341.db2.gz UVIKPOIBUKUADT-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN CN(CCC#N)C(=O)Cc1cc[nH]n1 610257533 347022381 /nfs/dbraw/zinc/02/23/81/347022381.db2.gz LAENAVQSNWERQM-UHFFFAOYSA-N 0 0 192.222 0.324 20 30 ACEDRN COC[C@@H]1CN(CCCC#N)CCO1 610215603 347022439 /nfs/dbraw/zinc/02/24/39/347022439.db2.gz KZHUSLGZRIQTNG-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N1CCOC[C@@H]1C#N 610247221 347022702 /nfs/dbraw/zinc/02/27/02/347022702.db2.gz ODKUBQWQVWGJDH-HRDYMLBCSA-N 0 0 194.234 0.393 20 30 ACEDRN COC[C@@H]1CN(CCC#N)CCO1 610215597 347022739 /nfs/dbraw/zinc/02/27/39/347022739.db2.gz IHWODTMCCXKUFU-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN CC#CCN(CC#N)C1CC1 610212986 347022757 /nfs/dbraw/zinc/02/27/57/347022757.db2.gz SAJLMXDPSHACDC-UHFFFAOYSA-N 0 0 148.209 0.998 20 30 ACEDRN C[C@H](O)CN(C)C[C@H](C#N)CCC#N 610216498 347022774 /nfs/dbraw/zinc/02/27/74/347022774.db2.gz HNQUHKYEPAOQJM-UWVGGRQHSA-N 0 0 195.266 0.743 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N1CCOC[C@H]1C#N 610247222 347022782 /nfs/dbraw/zinc/02/27/82/347022782.db2.gz ODKUBQWQVWGJDH-IWSPIJDZSA-N 0 0 194.234 0.393 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N1CCOC[C@@H]1C#N 610247223 347022816 /nfs/dbraw/zinc/02/28/16/347022816.db2.gz ODKUBQWQVWGJDH-VGMNWLOBSA-N 0 0 194.234 0.393 20 30 ACEDRN COC[C@H]1CN(CCCC#N)CCO1 610215604 347022861 /nfs/dbraw/zinc/02/28/61/347022861.db2.gz KZHUSLGZRIQTNG-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N1CCOC[C@H]1C#N 610247220 347022881 /nfs/dbraw/zinc/02/28/81/347022881.db2.gz ODKUBQWQVWGJDH-HLTSFMKQSA-N 0 0 194.234 0.393 20 30 ACEDRN C=CCNC(=O)C1(C(=O)OCC)CC1 610255488 347022901 /nfs/dbraw/zinc/02/29/01/347022901.db2.gz GLYONDIXZVJIQB-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN COC[C@H]1CN(CCC#N)CCO1 610215596 347022919 /nfs/dbraw/zinc/02/29/19/347022919.db2.gz IHWODTMCCXKUFU-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN C[C@H](O)CN(C)C[C@@H](C#N)CCC#N 610216499 347022937 /nfs/dbraw/zinc/02/29/37/347022937.db2.gz HNQUHKYEPAOQJM-VHSXEESVSA-N 0 0 195.266 0.743 20 30 ACEDRN C[C@@H]1CC[C@H](CCC(=O)NCC#N)O1 610362281 347023492 /nfs/dbraw/zinc/02/34/92/347023492.db2.gz GVOKBTACNGKBMY-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN CCC(O)(CC)CNC(=O)[C@@H](C)C#N 610356481 347023354 /nfs/dbraw/zinc/02/33/54/347023354.db2.gz OOKOIHNGOXNBHO-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@](C)(O)C1CC1 610355942 347023380 /nfs/dbraw/zinc/02/33/80/347023380.db2.gz JKZRVNBWJDDMLC-XVKPBYJWSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H]1CC[C@@H](CCC(=O)NCC#N)O1 610362279 347023402 /nfs/dbraw/zinc/02/34/02/347023402.db2.gz GVOKBTACNGKBMY-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC(C)[C@](C)(O)CNC(=O)[C@@H](C)C#N 610355937 347023511 /nfs/dbraw/zinc/02/35/11/347023511.db2.gz JGWSWTYKFPHPNM-WCBMZHEXSA-N 0 0 198.266 0.669 20 30 ACEDRN C=CCOCCCC(=O)N[C@@H](C)C#N 610291378 347023531 /nfs/dbraw/zinc/02/35/31/347023531.db2.gz ICKPRASVTHNYAG-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN CC(C)[C@](C)(O)CNC(=O)[C@H](C)C#N 610355932 347023577 /nfs/dbraw/zinc/02/35/77/347023577.db2.gz JGWSWTYKFPHPNM-PSASIEDQSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@@](C)(O)CNC(=O)[C@@H](C)C#N 610355938 347023581 /nfs/dbraw/zinc/02/35/81/347023581.db2.gz JGWSWTYKFPHPNM-WPRPVWTQSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@@](C)(O)CNC(=O)C(C)(C)C#N 610358749 347023660 /nfs/dbraw/zinc/02/36/60/347023660.db2.gz CKUDKLCKFRYSMW-SNVBAGLBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H]1CC[C@@H](CCC(=O)NCC#N)O1 610362265 347023743 /nfs/dbraw/zinc/02/37/43/347023743.db2.gz GVOKBTACNGKBMY-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@](C)(O)CNC(=O)C(C)(C)C#N 610358748 347023757 /nfs/dbraw/zinc/02/37/57/347023757.db2.gz CKUDKLCKFRYSMW-JTQLQIEISA-N 0 0 198.266 0.813 20 30 ACEDRN N#CCNC(=O)CCC1CCOCC1 610291425 347023760 /nfs/dbraw/zinc/02/37/60/347023760.db2.gz BHBZJYFTAQFSSA-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C[C@H]1CC[C@H](CCC(=O)NCC#N)O1 610362278 347023778 /nfs/dbraw/zinc/02/37/78/347023778.db2.gz GVOKBTACNGKBMY-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN CCC(O)(CC)CNC(=O)[C@H](C)C#N 610356478 347023782 /nfs/dbraw/zinc/02/37/82/347023782.db2.gz OOKOIHNGOXNBHO-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)[C@@](C)(O)CNC(=O)[C@H](C)C#N 610355936 347023809 /nfs/dbraw/zinc/02/38/09/347023809.db2.gz JGWSWTYKFPHPNM-SCZZXKLOSA-N 0 0 198.266 0.669 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@](C)(O)C1CC1 610355941 347023840 /nfs/dbraw/zinc/02/38/40/347023840.db2.gz JKZRVNBWJDDMLC-XCBNKYQSSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@](C)(O)C1CC1 610355940 347023848 /nfs/dbraw/zinc/02/38/48/347023848.db2.gz JKZRVNBWJDDMLC-OIBJUYFYSA-N 0 0 196.250 0.423 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@](C)(O)C1CC1 610355939 347023929 /nfs/dbraw/zinc/02/39/29/347023929.db2.gz JKZRVNBWJDDMLC-GMSGAONNSA-N 0 0 196.250 0.423 20 30 ACEDRN C=CCOCCCC(=O)N(C)CC#N 610291580 347023944 /nfs/dbraw/zinc/02/39/44/347023944.db2.gz STIFPUQPGRVNDP-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN Cn1ncnc1CN(CC#N)C1CC1 610542831 347026383 /nfs/dbraw/zinc/02/63/83/347026383.db2.gz KHLOBGINOZLOTR-UHFFFAOYSA-N 0 0 191.238 0.303 20 30 ACEDRN CC(C)CCN(CCC#N)CC(N)=O 610392368 347024325 /nfs/dbraw/zinc/02/43/25/347024325.db2.gz CAQXIDRLDRFAGP-UHFFFAOYSA-N 0 0 197.282 0.733 20 30 ACEDRN C[N@H+](CCCC#N)C[C@H](O)C1CC1 610572823 347026458 /nfs/dbraw/zinc/02/64/58/347026458.db2.gz DOJCBMMJJTXINR-JTQLQIEISA-N 0 0 182.267 0.993 20 30 ACEDRN COC(=O)[C@@H](C)CNC(=O)[C@@H](C)C#N 610425583 347024980 /nfs/dbraw/zinc/02/49/80/347024980.db2.gz YGGLBLDPZGVSPK-BQBZGAKWSA-N 0 0 198.222 0.071 20 30 ACEDRN COC(=O)CN(CC#N)CCCC#N 610432329 347025002 /nfs/dbraw/zinc/02/50/02/347025002.db2.gz KQMQCOYVWYFNHN-UHFFFAOYSA-N 0 0 195.222 0.289 20 30 ACEDRN COC(=O)[C@H](C)CNC(=O)[C@@H](C)C#N 610425584 347025008 /nfs/dbraw/zinc/02/50/08/347025008.db2.gz YGGLBLDPZGVSPK-NKWVEPMBSA-N 0 0 198.222 0.071 20 30 ACEDRN COC(=O)[C@H](C)CNC(=O)[C@H](C)C#N 610425585 347025013 /nfs/dbraw/zinc/02/50/13/347025013.db2.gz YGGLBLDPZGVSPK-RNFRBKRXSA-N 0 0 198.222 0.071 20 30 ACEDRN CC[C@@H](C#N)NC(=O)Cc1cc[nH]n1 610425307 347025035 /nfs/dbraw/zinc/02/50/35/347025035.db2.gz AVFIHNJSGLUCBF-ZETCQYMHSA-N 0 0 192.222 0.371 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)c1cnn(C)c1 610429186 347025064 /nfs/dbraw/zinc/02/50/64/347025064.db2.gz JLRVOHAMIUQDAN-SSDOTTSWSA-N 0 0 192.222 0.543 20 30 ACEDRN C[C@@H](C#N)NC(=O)CCn1cccc1 610424479 347025079 /nfs/dbraw/zinc/02/50/79/347025079.db2.gz DVUQSYUWZKSRIR-VIFPVBQESA-N 0 0 191.234 0.906 20 30 ACEDRN CCC[C@](C)(O)CNC(=O)[C@H](C)C#N 610429883 347025096 /nfs/dbraw/zinc/02/50/96/347025096.db2.gz ZXJIXYDDRPSTTQ-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)c1cnn(C)c1 610429187 347025108 /nfs/dbraw/zinc/02/51/08/347025108.db2.gz JLRVOHAMIUQDAN-ZETCQYMHSA-N 0 0 192.222 0.543 20 30 ACEDRN CC[C@H](C#N)NC(=O)Cc1cc[nH]n1 610425306 347025134 /nfs/dbraw/zinc/02/51/34/347025134.db2.gz AVFIHNJSGLUCBF-SSDOTTSWSA-N 0 0 192.222 0.371 20 30 ACEDRN CN(CC#N)C(=O)CCn1cccc1 610414536 347025139 /nfs/dbraw/zinc/02/51/39/347025139.db2.gz LOESGJXYXITYFU-UHFFFAOYSA-N 0 0 191.234 0.860 20 30 ACEDRN COC(=O)[C@@H](C)CNC(=O)[C@H](C)C#N 610425586 347025145 /nfs/dbraw/zinc/02/51/45/347025145.db2.gz YGGLBLDPZGVSPK-RQJHMYQMSA-N 0 0 198.222 0.071 20 30 ACEDRN CCC[C@@](C)(O)CNC(=O)[C@H](C)C#N 610429882 347025152 /nfs/dbraw/zinc/02/51/52/347025152.db2.gz ZXJIXYDDRPSTTQ-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@](C)(O)CNC(=O)[C@@H](C)C#N 610429884 347025164 /nfs/dbraw/zinc/02/51/64/347025164.db2.gz ZXJIXYDDRPSTTQ-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@](C)(O)CNC(=O)[C@@H](C)C#N 610429885 347025223 /nfs/dbraw/zinc/02/52/23/347025223.db2.gz ZXJIXYDDRPSTTQ-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CCN(CCC#N)CC(=O)N1CCC1 610485207 347025705 /nfs/dbraw/zinc/02/57/05/347025705.db2.gz YYGNKVUUULBUFR-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN COC(=O)CN(CC#N)CCC1CC1 610512673 347025645 /nfs/dbraw/zinc/02/56/45/347025645.db2.gz VKIIQIRALBFHNP-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CCN(CCC#N)Cc1nncn1C 610485202 347025656 /nfs/dbraw/zinc/02/56/56/347025656.db2.gz MNZJPNBZYPKKSF-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1=CC=NCC1=O 610491068 347025824 /nfs/dbraw/zinc/02/58/24/347025824.db2.gz XSMVNBRJYXGCJP-LURJTMIESA-N 0 0 191.190 0.307 20 30 ACEDRN CCOC[C@@H]1CCN(CC#N)C1 610485322 347025686 /nfs/dbraw/zinc/02/56/86/347025686.db2.gz NYXKRSOZGHSUAV-SECBINFHSA-N 0 0 168.240 0.868 20 30 ACEDRN N#CCCN(CCO)C1CCOCC1 610504511 347025689 /nfs/dbraw/zinc/02/56/89/347025689.db2.gz RTRAUECDNHSOLX-UHFFFAOYSA-N 0 0 198.266 0.373 20 30 ACEDRN CN(CC#N)C(=O)c1cc(C#N)c[nH]1 610497672 347025771 /nfs/dbraw/zinc/02/57/71/347025771.db2.gz MKSYNRBSAJJEKJ-UHFFFAOYSA-N 0 0 188.190 0.482 20 30 ACEDRN COC(=O)CN(CC#N)CC=C(C)C 610512672 347025847 /nfs/dbraw/zinc/02/58/47/347025847.db2.gz VDWCNNFXXHIWJF-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN N#CCCN(CCO)Cc1ccco1 610504594 347025851 /nfs/dbraw/zinc/02/58/51/347025851.db2.gz NMFWWGLSTWETEF-UHFFFAOYSA-N 0 0 194.234 0.988 20 30 ACEDRN COCCNC(=O)c1cc(C#N)c[nH]1 610489415 347025899 /nfs/dbraw/zinc/02/58/99/347025899.db2.gz AFMOAQYKESFVMD-UHFFFAOYSA-N 0 0 193.206 0.263 20 30 ACEDRN Cc1noc(CN(C)CCC#N)n1 610488305 347025912 /nfs/dbraw/zinc/02/59/12/347025912.db2.gz XOJHIIXPLGBSKX-UHFFFAOYSA-N 0 0 180.211 0.724 20 30 ACEDRN COC(=O)CN(CC#N)CC1CCC1 610512669 347025925 /nfs/dbraw/zinc/02/59/25/347025925.db2.gz OGTJMTJMZRUCEM-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C=CCCCN(CC#N)CC(=O)OC 610512671 347025980 /nfs/dbraw/zinc/02/59/80/347025980.db2.gz RBLXHUAXNARZQJ-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C[C@H](C#N)C(=O)NC1=CC=NCC1=O 610491069 347025985 /nfs/dbraw/zinc/02/59/85/347025985.db2.gz XSMVNBRJYXGCJP-ZCFIWIBFSA-N 0 0 191.190 0.307 20 30 ACEDRN C[N@H+](CCCC#N)C[C@@H](O)C1CC1 610572824 347026387 /nfs/dbraw/zinc/02/63/87/347026387.db2.gz DOJCBMMJJTXINR-SNVBAGLBSA-N 0 0 182.267 0.993 20 30 ACEDRN COCCOCCN(CC#N)C1CC1 610570711 347026403 /nfs/dbraw/zinc/02/64/03/347026403.db2.gz UYSHQPNWZRTGIF-UHFFFAOYSA-N 0 0 198.266 0.637 20 30 ACEDRN Cc1nc2n(n1)CCN(CCC#N)C2 610543253 347026628 /nfs/dbraw/zinc/02/66/28/347026628.db2.gz RBHFEDQDFDGDLF-UHFFFAOYSA-N 0 0 191.238 0.316 20 30 ACEDRN Cc1nnc(CN(C)CC#N)[nH]1 610585380 347027120 /nfs/dbraw/zinc/02/71/20/347027120.db2.gz MSLWMTSAJGWCNP-UHFFFAOYSA-N 0 0 165.200 0.069 20 30 ACEDRN COC(=O)CN(CCCC#N)C1CC1 610605439 347027147 /nfs/dbraw/zinc/02/71/47/347027147.db2.gz KKTQYTHBQPLZJI-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN Cc1nc(CN(C)CCC#N)no1 610582797 347027196 /nfs/dbraw/zinc/02/71/96/347027196.db2.gz XHUHUYLWPISPCR-UHFFFAOYSA-N 0 0 180.211 0.724 20 30 ACEDRN COC[C@@H]1CCCN1CC#N 610605320 347027456 /nfs/dbraw/zinc/02/74/56/347027456.db2.gz XOYGOKZVFQLZLO-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN CN(CCC#N)CC1(C)COC1 610582331 347027477 /nfs/dbraw/zinc/02/74/77/347027477.db2.gz NRUXBHPVHFIXMM-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN CCc1nc(CN(C)CCC#N)no1 610582330 347027575 /nfs/dbraw/zinc/02/75/75/347027575.db2.gz NPNPYQQDWBWTIP-UHFFFAOYSA-N 0 0 194.238 0.977 20 30 ACEDRN COC[C@H]1CCCN1CC#N 610605319 347027581 /nfs/dbraw/zinc/02/75/81/347027581.db2.gz XOYGOKZVFQLZLO-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN CN(CCC#N)Cc1ncc[nH]1 610582793 347027639 /nfs/dbraw/zinc/02/76/39/347027639.db2.gz JLKBSUFUZSEWMJ-UHFFFAOYSA-N 0 0 164.212 0.755 20 30 ACEDRN CN(CCC#N)Cc1cn[nH]c1 610662117 347028032 /nfs/dbraw/zinc/02/80/32/347028032.db2.gz HCUMJXZRPWLXDC-UHFFFAOYSA-N 0 0 164.212 0.755 20 30 ACEDRN COC[C@@H]1CCCN1C(=O)[C@@H](C)C#N 610635773 347028051 /nfs/dbraw/zinc/02/80/51/347028051.db2.gz XBTBXFYYJYAHDV-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN COC[C@@H]1CCCN1C(=O)[C@H](C)C#N 610635768 347028063 /nfs/dbraw/zinc/02/80/63/347028063.db2.gz XBTBXFYYJYAHDV-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1nnc(CN(C)[C@@H](C)CC#N)[nH]1 610658578 347028115 /nfs/dbraw/zinc/02/81/15/347028115.db2.gz NATOGZPEYVKZDL-ZETCQYMHSA-N 0 0 193.254 0.847 20 30 ACEDRN Cc1nnc(CN(C)[C@H](C)CC#N)[nH]1 610658577 347028235 /nfs/dbraw/zinc/02/82/35/347028235.db2.gz NATOGZPEYVKZDL-SSDOTTSWSA-N 0 0 193.254 0.847 20 30 ACEDRN N#CCN(CCO)Cc1cccnc1 610662376 347028292 /nfs/dbraw/zinc/02/82/92/347028292.db2.gz CECJYOADMHPPOX-UHFFFAOYSA-N 0 0 191.234 0.399 20 30 ACEDRN COC[C@H]1CCCN1C(=O)[C@H](C)C#N 610635775 347028365 /nfs/dbraw/zinc/02/83/65/347028365.db2.gz XBTBXFYYJYAHDV-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN COC[C@H]1CCCN1C(=O)[C@@H](C)C#N 610635772 347028378 /nfs/dbraw/zinc/02/83/78/347028378.db2.gz XBTBXFYYJYAHDV-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CCCCCN1CCOC[C@H]1C#N 610682127 347028703 /nfs/dbraw/zinc/02/87/03/347028703.db2.gz YXEONCMXGNTTNE-SNVBAGLBSA-N 0 0 193.250 0.905 20 30 ACEDRN CC(C)(O)CCN1CCOC[C@@H]1C#N 610682089 347028797 /nfs/dbraw/zinc/02/87/97/347028797.db2.gz AUITUUKAJBDTIX-VIFPVBQESA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)C[C@@H](O)C1CC1 610670123 347028845 /nfs/dbraw/zinc/02/88/45/347028845.db2.gz LOOJZTZAJYOHQA-VXNVDRBHSA-N 0 0 196.250 0.375 20 30 ACEDRN CC[C@@H]1CC[C@@H](C(=O)N[C@@H](C)C#N)O1 610683426 347028854 /nfs/dbraw/zinc/02/88/54/347028854.db2.gz KAQQNFPJQLALGG-YIZRAAEISA-N 0 0 196.250 0.972 20 30 ACEDRN Cc1nc(C(=O)N(C)CCC#N)c[nH]1 610703115 347028859 /nfs/dbraw/zinc/02/88/59/347028859.db2.gz XBMKFFSAZVYMDU-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN N#CCCCCN1CCOC[C@@H]1C#N 610682126 347028893 /nfs/dbraw/zinc/02/88/93/347028893.db2.gz YXEONCMXGNTTNE-JTQLQIEISA-N 0 0 193.250 0.905 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1C[C@H]1C(=O)OC 610687874 347028916 /nfs/dbraw/zinc/02/89/16/347028916.db2.gz FPTBYGNGXGVBQI-BIIVOSGPSA-N 0 0 197.234 0.486 20 30 ACEDRN COC[C@@H](C)CC(=O)NC1(C#N)CC1 610668473 347028952 /nfs/dbraw/zinc/02/89/52/347028952.db2.gz VUUPBOVYTWTCPZ-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCN1CCO[C@@H]([C@@H]2CCCO2)C1 610682602 347028964 /nfs/dbraw/zinc/02/89/64/347028964.db2.gz URIRNLRUXAQXIZ-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN Cc1nnc(CN(C)CCC#N)[nH]1 610682541 347028979 /nfs/dbraw/zinc/02/89/79/347028979.db2.gz QJONASZQNJXWEI-UHFFFAOYSA-N 0 0 179.227 0.459 20 30 ACEDRN COC[C@H](C)CC(=O)NC1(C#N)CC1 610668472 347028989 /nfs/dbraw/zinc/02/89/89/347028989.db2.gz VUUPBOVYTWTCPZ-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C[C@H](O)C1CC1 610670121 347029010 /nfs/dbraw/zinc/02/90/10/347029010.db2.gz LOOJZTZAJYOHQA-CBAPKCEASA-N 0 0 196.250 0.375 20 30 ACEDRN C=CCNC(=O)c1cc([N+](=O)[O-])c[nH]1 610680857 347029021 /nfs/dbraw/zinc/02/90/21/347029021.db2.gz MZQHTSWSMVMXIB-UHFFFAOYSA-N 0 0 195.178 0.839 20 30 ACEDRN CCOCCN1CCOC[C@@H]1C#N 610682119 347029026 /nfs/dbraw/zinc/02/90/26/347029026.db2.gz USAMKELLGHWAEH-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN CC1CC(C#N)(C(=O)N[C@@H](C)C#N)C1 610706506 347029035 /nfs/dbraw/zinc/02/90/35/347029035.db2.gz OTSORSWJVYIVKR-ZCUBBSJVSA-N 0 0 191.234 0.955 20 30 ACEDRN N#CCN1CCO[C@@H]([C@H]2CCCO2)C1 610682600 347029106 /nfs/dbraw/zinc/02/91/06/347029106.db2.gz URIRNLRUXAQXIZ-NXEZZACHSA-N 0 0 196.250 0.390 20 30 ACEDRN C[C@H](C#N)CNC(=O)NC[C@H](C)CO 610697864 347029117 /nfs/dbraw/zinc/02/91/17/347029117.db2.gz AWRCAYZKABPOFT-SFYZADRCSA-N 0 0 199.254 0.074 20 30 ACEDRN CC1CC(C#N)(C(=O)N(C)CC#N)C1 610706502 347029135 /nfs/dbraw/zinc/02/91/35/347029135.db2.gz NOLRKRKPXGUMAI-UHFFFAOYSA-N 0 0 191.234 0.908 20 30 ACEDRN C[C@H](C#N)CNC(=O)NC[C@@H](C)CO 610697861 347029136 /nfs/dbraw/zinc/02/91/36/347029136.db2.gz AWRCAYZKABPOFT-HTQZYQBOSA-N 0 0 199.254 0.074 20 30 ACEDRN N#CCN1CCO[C@H]([C@@H]2CCCO2)C1 610682601 347029158 /nfs/dbraw/zinc/02/91/58/347029158.db2.gz URIRNLRUXAQXIZ-UWVGGRQHSA-N 0 0 196.250 0.390 20 30 ACEDRN CC[C@@H]1CC[C@H](C(=O)N[C@@H](C)C#N)O1 610683423 347029173 /nfs/dbraw/zinc/02/91/73/347029173.db2.gz KAQQNFPJQLALGG-DJLDLDEBSA-N 0 0 196.250 0.972 20 30 ACEDRN C[C@H](CO)CNC(=O)NC[C@@H](C)C#N 610697865 347029176 /nfs/dbraw/zinc/02/91/76/347029176.db2.gz AWRCAYZKABPOFT-YUMQZZPRSA-N 0 0 199.254 0.074 20 30 ACEDRN CC(C)(O)CCN1CCOC[C@H]1C#N 610682088 347029180 /nfs/dbraw/zinc/02/91/80/347029180.db2.gz AUITUUKAJBDTIX-SECBINFHSA-N 0 0 198.266 0.372 20 30 ACEDRN CCOCCN1CCOC[C@H]1C#N 610682118 347029183 /nfs/dbraw/zinc/02/91/83/347029183.db2.gz USAMKELLGHWAEH-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)C[C@H](O)C1CC1 610670120 347029188 /nfs/dbraw/zinc/02/91/88/347029188.db2.gz LOOJZTZAJYOHQA-APPZFPTMSA-N 0 0 196.250 0.375 20 30 ACEDRN N#CCN1CCO[C@H]([C@H]2CCCO2)C1 610682603 347029197 /nfs/dbraw/zinc/02/91/97/347029197.db2.gz URIRNLRUXAQXIZ-ZJUUUORDSA-N 0 0 196.250 0.390 20 30 ACEDRN C[C@H](CC#N)N(C)CC(=O)N1CCC1 610728905 347029851 /nfs/dbraw/zinc/02/98/51/347029851.db2.gz AMMDMGQJHNJTAK-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](C)CC(=O)OC 610718123 347029718 /nfs/dbraw/zinc/02/97/18/347029718.db2.gz ZIEMCMLCQBUETI-JGVFFNPUSA-N 0 0 199.250 0.876 20 30 ACEDRN COC(=O)C[C@@H](C)C(=O)N(C)CC#N 610716186 347029777 /nfs/dbraw/zinc/02/97/77/347029777.db2.gz VHNHOMOLNFWTOB-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](C)CC(=O)OC 610718122 347029810 /nfs/dbraw/zinc/02/98/10/347029810.db2.gz ZIEMCMLCQBUETI-HTQZYQBOSA-N 0 0 199.250 0.876 20 30 ACEDRN COC(=O)C[C@H](C)C(=O)N[C@@H](C)C#N 610717210 347029824 /nfs/dbraw/zinc/02/98/24/347029824.db2.gz IOZFMBWJJOAZRX-BQBZGAKWSA-N 0 0 198.222 0.214 20 30 ACEDRN COC(=O)C[C@@H](C)C(=O)N[C@@H](C)C#N 610717213 347029848 /nfs/dbraw/zinc/02/98/48/347029848.db2.gz IOZFMBWJJOAZRX-RQJHMYQMSA-N 0 0 198.222 0.214 20 30 ACEDRN CN(CCC#N)CC1(O)CCC1 610710436 347029892 /nfs/dbraw/zinc/02/98/92/347029892.db2.gz ZQUUARZXRKOEAL-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN C[C@@H](CC#N)N(C)CC(=O)N1CCC1 610728906 347029961 /nfs/dbraw/zinc/02/99/61/347029961.db2.gz AMMDMGQJHNJTAK-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](C)CC(=O)OC 610718124 347029972 /nfs/dbraw/zinc/02/99/72/347029972.db2.gz ZIEMCMLCQBUETI-SFYZADRCSA-N 0 0 199.250 0.876 20 30 ACEDRN CC#CCn1ccc(=O)c([N+](=O)[O-])c1 610726023 347030006 /nfs/dbraw/zinc/03/00/06/347030006.db2.gz VJGLFXQXAPCQCC-UHFFFAOYSA-N 0 0 192.174 0.780 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](C)CC(=O)OC 610718125 347030102 /nfs/dbraw/zinc/03/01/02/347030102.db2.gz ZIEMCMLCQBUETI-YUMQZZPRSA-N 0 0 199.250 0.876 20 30 ACEDRN COC(=O)C[C@H](C)C(=O)N(C)CC#N 610716187 347030112 /nfs/dbraw/zinc/03/01/12/347030112.db2.gz VHNHOMOLNFWTOB-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN COC(=O)[C@@]1(C)CCN(CCC#N)C1 610738735 347030597 /nfs/dbraw/zinc/03/05/97/347030597.db2.gz USWSAHABCRTICV-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@@H](O)C1CC1 610733432 347030720 /nfs/dbraw/zinc/03/07/20/347030720.db2.gz ZQYCQPDWLPJPOA-MRVPVSSYSA-N 0 0 196.250 0.423 20 30 ACEDRN CC(C)(C#N)C(=O)NC[C@H](O)C1CC1 610733433 347030803 /nfs/dbraw/zinc/03/08/03/347030803.db2.gz ZQYCQPDWLPJPOA-QMMMGPOBSA-N 0 0 196.250 0.423 20 30 ACEDRN COC(=O)[C@]1(C)CCN(CCC#N)C1 610738736 347030888 /nfs/dbraw/zinc/03/08/88/347030888.db2.gz USWSAHABCRTICV-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN COCCC1(C(=O)NCC#N)CCC1 610755628 347030906 /nfs/dbraw/zinc/03/09/06/347030906.db2.gz FMNRSNJGJQUWFS-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CC[C@@H](O)CN(CCC#N)CCC#N 610762118 347031041 /nfs/dbraw/zinc/03/10/41/347031041.db2.gz SGUOZWAUASMARD-SNVBAGLBSA-N 0 0 195.266 0.887 20 30 ACEDRN N#Cc1c[nH]c(C(=O)NCCCF)c1 610858669 347031551 /nfs/dbraw/zinc/03/15/51/347031551.db2.gz DKIREQKFYCSSGE-UHFFFAOYSA-N 0 0 195.197 0.976 20 30 ACEDRN CC[C@H](C)[C@@H](O)CNC(=O)[C@H](C)C#N 610775897 347031581 /nfs/dbraw/zinc/03/15/81/347031581.db2.gz UNNWDDVDMPKUCQ-YIZRAAEISA-N 0 0 198.266 0.669 20 30 ACEDRN Cc1cc(CN(C)CC#N)nn1C 610859279 347031586 /nfs/dbraw/zinc/03/15/86/347031586.db2.gz YNKRWUYUSILOLM-UHFFFAOYSA-N 0 0 178.239 0.684 20 30 ACEDRN N#CCCCCn1cnc([N+](=O)[O-])n1 610777699 347031592 /nfs/dbraw/zinc/03/15/92/347031592.db2.gz UKKZRQHXKQKFHB-UHFFFAOYSA-N 0 0 195.182 0.880 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)[C@@H]1C[C@H]1C 610768579 347031597 /nfs/dbraw/zinc/03/15/97/347031597.db2.gz IGTIAHMGNLQVHF-MRTMQBJTSA-N 0 0 196.250 0.687 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1C 610768582 347031616 /nfs/dbraw/zinc/03/16/16/347031616.db2.gz IGTIAHMGNLQVHF-XKSSXDPKSA-N 0 0 196.250 0.687 20 30 ACEDRN CC[C@H](C)[C@H](O)CNC(=O)[C@@H](C)C#N 610775895 347031624 /nfs/dbraw/zinc/03/16/24/347031624.db2.gz UNNWDDVDMPKUCQ-XHNCKOQMSA-N 0 0 198.266 0.669 20 30 ACEDRN CC[C@H](C)[C@H](O)CNC(=O)[C@H](C)C#N 610775893 347031818 /nfs/dbraw/zinc/03/18/18/347031818.db2.gz UNNWDDVDMPKUCQ-DJLDLDEBSA-N 0 0 198.266 0.669 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)[C@H]1C[C@H]1C 610768581 347031702 /nfs/dbraw/zinc/03/17/02/347031702.db2.gz IGTIAHMGNLQVHF-WEDXCCLWSA-N 0 0 196.250 0.687 20 30 ACEDRN C=CCCC(=O)N[C@](C)(C#N)COC 610769019 347031738 /nfs/dbraw/zinc/03/17/38/347031738.db2.gz BXHPKRQSPINDPV-SNVBAGLBSA-N 0 0 196.250 0.997 20 30 ACEDRN CC[C@H](C)[C@@H](O)CNC(=O)[C@@H](C)C#N 610775891 347031740 /nfs/dbraw/zinc/03/17/40/347031740.db2.gz UNNWDDVDMPKUCQ-CIUDSAMLSA-N 0 0 198.266 0.669 20 30 ACEDRN CCC[C@@H](O)CNC(=O)C(C)(C)C#N 610775736 347031754 /nfs/dbraw/zinc/03/17/54/347031754.db2.gz QICFOIVGHADLFU-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN Cn1ccc(C(=O)NC2(C#N)CC2)c1 610785786 347031772 /nfs/dbraw/zinc/03/17/72/347031772.db2.gz HWGYJLUHEYHQKD-UHFFFAOYSA-N 0 0 189.218 0.811 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)C1CCC1 610769030 347031775 /nfs/dbraw/zinc/03/17/75/347031775.db2.gz RBILEKHYILGTKD-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN C=CCCC(=O)N[C@@](C)(C#N)COC 610769018 347031854 /nfs/dbraw/zinc/03/18/54/347031854.db2.gz BXHPKRQSPINDPV-JTQLQIEISA-N 0 0 196.250 0.997 20 30 ACEDRN CC(C)[C@H](O)CNC(=O)C(C)(C)C#N 610782258 347031870 /nfs/dbraw/zinc/03/18/70/347031870.db2.gz OUABMWYMGKPCHF-MRVPVSSYSA-N 0 0 198.266 0.669 20 30 ACEDRN Cc1noc(CCCN(C)CC#N)n1 610787794 347031873 /nfs/dbraw/zinc/03/18/73/347031873.db2.gz QXUXFVRFXALIGM-UHFFFAOYSA-N 0 0 194.238 0.766 20 30 ACEDRN CCC[C@H](O)CNC(=O)C(C)(C)C#N 610775737 347031878 /nfs/dbraw/zinc/03/18/78/347031878.db2.gz QICFOIVGHADLFU-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)[C@@H](O)CNC(=O)C(C)(C)C#N 610782259 347031907 /nfs/dbraw/zinc/03/19/07/347031907.db2.gz OUABMWYMGKPCHF-QMMMGPOBSA-N 0 0 198.266 0.669 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C 610768580 347031913 /nfs/dbraw/zinc/03/19/13/347031913.db2.gz IGTIAHMGNLQVHF-NRPADANISA-N 0 0 196.250 0.687 20 30 ACEDRN COC[C@@](C)(C#N)NC(=O)C1CCC1 610769031 347031945 /nfs/dbraw/zinc/03/19/45/347031945.db2.gz RBILEKHYILGTKD-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1ccc(Cn2cnc(C#N)n2)nc1 610928209 347032293 /nfs/dbraw/zinc/03/22/93/347032293.db2.gz NJDSGRLEOUTFQJ-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN CCNC(=O)Cn1cc(C)c(C#N)c1 610915328 347032301 /nfs/dbraw/zinc/03/23/01/347032301.db2.gz WFSOKKYNBWPINS-UHFFFAOYSA-N 0 0 191.234 0.804 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N(C)CCC#N 610912897 347032359 /nfs/dbraw/zinc/03/23/59/347032359.db2.gz WBANVUBIUQMXSI-SNVBAGLBSA-N 0 0 198.266 0.910 20 30 ACEDRN CCC[C@@](C)(O)C(=O)NC[C@H](C)C#N 610914288 347032370 /nfs/dbraw/zinc/03/23/70/347032370.db2.gz YFHKZHUTBVMARL-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@](C)(O)C(=O)N[C@H](C)CC#N 610912933 347032390 /nfs/dbraw/zinc/03/23/90/347032390.db2.gz BXGPJNJHLQTFDV-SCZZXKLOSA-N 0 0 198.266 0.956 20 30 ACEDRN COC[C@@](C)(C#N)NC(=O)CC1CC1 610925225 347032495 /nfs/dbraw/zinc/03/24/95/347032495.db2.gz LHMHIXXOQKUCAR-SNVBAGLBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCC[C@](C)(O)C(=O)NC[C@@H](C)C#N 610914291 347032577 /nfs/dbraw/zinc/03/25/77/347032577.db2.gz YFHKZHUTBVMARL-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@](C)(O)C(=O)NC[C@@H](C)C#N 610914290 347032593 /nfs/dbraw/zinc/03/25/93/347032593.db2.gz YFHKZHUTBVMARL-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N[C@H](C)CC#N 610912932 347032624 /nfs/dbraw/zinc/03/26/24/347032624.db2.gz BXGPJNJHLQTFDV-PSASIEDQSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@](C)(O)C(=O)N(C)CCC#N 610912896 347032687 /nfs/dbraw/zinc/03/26/87/347032687.db2.gz WBANVUBIUQMXSI-JTQLQIEISA-N 0 0 198.266 0.910 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N[C@@H](C)CC#N 610912934 347032691 /nfs/dbraw/zinc/03/26/91/347032691.db2.gz BXGPJNJHLQTFDV-WCBMZHEXSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@](C)(O)C(=O)NC[C@H](C)C#N 610914289 347032721 /nfs/dbraw/zinc/03/27/21/347032721.db2.gz YFHKZHUTBVMARL-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN COC(=O)C1(N(C)CC#N)CCCC1 610901390 347032904 /nfs/dbraw/zinc/03/29/04/347032904.db2.gz MEMBHFZDZIMFAE-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN N#CCN1CCOC2(CCOCC2)C1 610860026 347032916 /nfs/dbraw/zinc/03/29/16/347032916.db2.gz MTEMYMZWAWMART-UHFFFAOYSA-N 0 0 196.250 0.391 20 30 ACEDRN CCC[C@](C)(O)C(=O)N[C@@H](C)CC#N 610912935 347032917 /nfs/dbraw/zinc/03/29/17/347032917.db2.gz BXGPJNJHLQTFDV-WPRPVWTQSA-N 0 0 198.266 0.956 20 30 ACEDRN Cn1cnc(C(=O)NC2(C#N)CC2)c1 610908279 347032935 /nfs/dbraw/zinc/03/29/35/347032935.db2.gz AWVZNMBRCURQNO-UHFFFAOYSA-N 0 0 190.206 0.206 20 30 ACEDRN COC[C@](C)(C#N)NC(=O)CC1CC1 610925224 347032940 /nfs/dbraw/zinc/03/29/40/347032940.db2.gz LHMHIXXOQKUCAR-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN CCC[C@@H](O)CC(=O)N[C@H](C#N)CC 611005798 347033180 /nfs/dbraw/zinc/03/31/80/347033180.db2.gz WFOKFKZNDQKZKM-DTWKUNHWSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@@H](O)CC(=O)N[C@@H](C#N)CC 611005800 347033227 /nfs/dbraw/zinc/03/32/27/347033227.db2.gz WFOKFKZNDQKZKM-RKDXNWHRSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@H](O)CC(=O)N[C@H](C)CC#N 611006721 347033267 /nfs/dbraw/zinc/03/32/67/347033267.db2.gz OKJMASLXTXIQAV-BDAKNGLRSA-N 0 0 198.266 0.956 20 30 ACEDRN C[C@H]1CN(CC#N)[C@H](C)CN1CC#N 611005892 347033288 /nfs/dbraw/zinc/03/32/88/347033288.db2.gz UFCGCNPGLKLNNX-AOOOYVTPSA-N 0 0 192.266 0.428 20 30 ACEDRN CCC[C@@H](O)CC(=O)NC1(C#N)CC1 611004761 347033448 /nfs/dbraw/zinc/03/34/48/347033448.db2.gz BVYMBAXCVFAJCM-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN CCC[C@H](O)CC(=O)N[C@@H](C#N)CC 611005797 347033458 /nfs/dbraw/zinc/03/34/58/347033458.db2.gz WFOKFKZNDQKZKM-BDAKNGLRSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@H](O)CC(=O)N(CC)CC#N 611004030 347033482 /nfs/dbraw/zinc/03/34/82/347033482.db2.gz HWPOHJQZNKKINP-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN CCC[C@H](O)CC(=O)N(C)CCC#N 611004110 347033519 /nfs/dbraw/zinc/03/35/19/347033519.db2.gz YEONWGHHNSRTFB-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN N#CCNC(=O)CCCn1cccc1 610954312 347033565 /nfs/dbraw/zinc/03/35/65/347033565.db2.gz HIFUQPQQSQANLL-UHFFFAOYSA-N 0 0 191.234 0.908 20 30 ACEDRN CCC[C@H](O)CC(=O)NC[C@@H](C)C#N 611004480 347033662 /nfs/dbraw/zinc/03/36/62/347033662.db2.gz UCPPGUNCGVNKBK-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@H](O)CC(=O)N(CC)CC#N 611004029 347033725 /nfs/dbraw/zinc/03/37/25/347033725.db2.gz HWPOHJQZNKKINP-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN CN(CC#N)[C@H](CO)C(C)(C)C 610990376 347033759 /nfs/dbraw/zinc/03/37/59/347033759.db2.gz IZDNNPSGIFADMK-MRVPVSSYSA-N 0 0 170.256 0.849 20 30 ACEDRN CCC[C@H](O)CC(=O)NC1(C#N)CC1 611004762 347033820 /nfs/dbraw/zinc/03/38/20/347033820.db2.gz BVYMBAXCVFAJCM-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN CCC[C@@H](O)CC(=O)NC[C@@H](C)C#N 611004479 347033823 /nfs/dbraw/zinc/03/38/23/347033823.db2.gz UCPPGUNCGVNKBK-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](O)CC(=O)N[C@H](C#N)CC 611005799 347033855 /nfs/dbraw/zinc/03/38/55/347033855.db2.gz WFOKFKZNDQKZKM-IUCAKERBSA-N 0 0 198.266 0.956 20 30 ACEDRN COCCC1(C(=O)N[C@@H](C)C#N)CC1 610949617 347033864 /nfs/dbraw/zinc/03/38/64/347033864.db2.gz WMYDEJRBFBJPGO-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CCC[C@@H](O)CC(=O)N(C)CCC#N 611004109 347033876 /nfs/dbraw/zinc/03/38/76/347033876.db2.gz YEONWGHHNSRTFB-SECBINFHSA-N 0 0 198.266 0.910 20 30 ACEDRN Cc1[nH]c(=O)ccc1C(=O)NCC#N 610989511 347033890 /nfs/dbraw/zinc/03/38/90/347033890.db2.gz WSXZIOHMQZEHEQ-UHFFFAOYSA-N 0 0 191.190 0.349 20 30 ACEDRN CN(CC#N)[C@@H](CO)C(C)(C)C 610990377 347033909 /nfs/dbraw/zinc/03/39/09/347033909.db2.gz IZDNNPSGIFADMK-QMMMGPOBSA-N 0 0 170.256 0.849 20 30 ACEDRN CCC[C@@H](O)CC(=O)NC[C@H](C)C#N 611004481 347033915 /nfs/dbraw/zinc/03/39/15/347033915.db2.gz UCPPGUNCGVNKBK-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](O)CC(=O)NC[C@H](C)C#N 611004478 347033925 /nfs/dbraw/zinc/03/39/25/347033925.db2.gz UCPPGUNCGVNKBK-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@H](O)CC(=O)N[C@@H](C)CC#N 611006723 347034231 /nfs/dbraw/zinc/03/42/31/347034231.db2.gz OKJMASLXTXIQAV-IUCAKERBSA-N 0 0 198.266 0.956 20 30 ACEDRN CC[C@H](C)OCC(=O)NC1(C#N)CC1 611032850 347034200 /nfs/dbraw/zinc/03/42/00/347034200.db2.gz KHGIGZJZWCOFKX-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CN(CC#N)C(=O)c1ccc(C#N)[nH]1 611029788 347034209 /nfs/dbraw/zinc/03/42/09/347034209.db2.gz NKYPWTKDLIXDST-UHFFFAOYSA-N 0 0 188.190 0.482 20 30 ACEDRN CC(C)(C#N)C(=O)NCCN1CCC1 611051339 347034233 /nfs/dbraw/zinc/03/42/33/347034233.db2.gz UPGCCOCMSQJOIM-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN COCCNC(=O)c1ccc(C#N)[nH]1 611027619 347034269 /nfs/dbraw/zinc/03/42/69/347034269.db2.gz ITIZWMFCJNDXNJ-UHFFFAOYSA-N 0 0 193.206 0.263 20 30 ACEDRN N#Cc1ccc(C(=O)NCCCF)[nH]1 611039552 347034283 /nfs/dbraw/zinc/03/42/83/347034283.db2.gz AXOQPVMDMUECPP-UHFFFAOYSA-N 0 0 195.197 0.976 20 30 ACEDRN CCC[C@@H](O)CC(=O)N[C@@H](C)CC#N 611006722 347034368 /nfs/dbraw/zinc/03/43/68/347034368.db2.gz OKJMASLXTXIQAV-DTWKUNHWSA-N 0 0 198.266 0.956 20 30 ACEDRN CC[C@@H](C)OCC(=O)NC1(C#N)CC1 611032849 347034444 /nfs/dbraw/zinc/03/44/44/347034444.db2.gz KHGIGZJZWCOFKX-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN CCC[C@@H](O)CC(=O)N[C@H](C)CC#N 611006724 347034454 /nfs/dbraw/zinc/03/44/54/347034454.db2.gz OKJMASLXTXIQAV-RKDXNWHRSA-N 0 0 198.266 0.956 20 30 ACEDRN COCC1(O)CCN(CCC#N)CC1 611153216 347035541 /nfs/dbraw/zinc/03/55/41/347035541.db2.gz KVKSMSVVMAWEPB-UHFFFAOYSA-N 0 0 198.266 0.373 20 30 ACEDRN COCCO[C@H]1CCCN(CC#N)C1 611176548 347035138 /nfs/dbraw/zinc/03/51/38/347035138.db2.gz KVDSDVSGEOLKOX-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN CN(CCC#N)CC(C)(C)CO 611191710 347035454 /nfs/dbraw/zinc/03/54/54/347035454.db2.gz MWCDEHWGZUGVAF-UHFFFAOYSA-N 0 0 170.256 0.850 20 30 ACEDRN COCCO[C@@H]1CCCN(CC#N)C1 611176549 347035529 /nfs/dbraw/zinc/03/55/29/347035529.db2.gz KVDSDVSGEOLKOX-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN C[C@@H]1CC(=O)NCC[N@@H+]1CCCC#N 611178096 347035619 /nfs/dbraw/zinc/03/56/19/347035619.db2.gz QMRLEOSQTGSUDH-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN COCC1(N(C)CC#N)CC1 611178793 347035643 /nfs/dbraw/zinc/03/56/43/347035643.db2.gz OFSAGMOUGZRLPB-UHFFFAOYSA-N 0 0 154.213 0.621 20 30 ACEDRN Cn1cc(Cn2ccc(C#N)c2)nn1 611182821 347035646 /nfs/dbraw/zinc/03/56/46/347035646.db2.gz BFCMKLSIVTUHFL-UHFFFAOYSA-N 0 0 187.206 0.537 20 30 ACEDRN CC#CCN1CCN(CCC#N)CC1 611175868 347035659 /nfs/dbraw/zinc/03/56/59/347035659.db2.gz NZVUCQGDDQQZRN-UHFFFAOYSA-N 0 0 191.278 0.541 20 30 ACEDRN C[C@H]1CC(=O)NCC[N@@H+]1CCCC#N 611178101 347035749 /nfs/dbraw/zinc/03/57/49/347035749.db2.gz QMRLEOSQTGSUDH-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)CC(=O)OC 611194428 347036110 /nfs/dbraw/zinc/03/61/10/347036110.db2.gz MRLQIBJSNXAIIZ-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN CC#CCNC(=O)[C@H](C)CC(=O)OC 611194427 347036122 /nfs/dbraw/zinc/03/61/22/347036122.db2.gz MRLQIBJSNXAIIZ-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN COCC#CCn1cnc([N+](=O)[O-])c1 611193077 347036127 /nfs/dbraw/zinc/03/61/27/347036127.db2.gz TWZXKSWHPZJDGO-UHFFFAOYSA-N 0 0 195.178 0.441 20 30 ACEDRN C=CCNC(=O)C(C)(C)C(=O)OCC 611194234 347036132 /nfs/dbraw/zinc/03/61/32/347036132.db2.gz YKUDLBNNNNBLFD-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN N#CCn1cnc(-c2ccccn2)n1 611193221 347036141 /nfs/dbraw/zinc/03/61/41/347036141.db2.gz VICJFWIQVYRNCA-UHFFFAOYSA-N 0 0 185.190 0.864 20 30 ACEDRN C[C@@H](CC#N)N(C)Cc1cnnn1C 611268556 347036837 /nfs/dbraw/zinc/03/68/37/347036837.db2.gz OVWVDTNXVFRCCZ-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN CCNC(=O)[C@H](C#N)c1ccccn1 611267760 347036954 /nfs/dbraw/zinc/03/69/54/347036954.db2.gz ATLGVEMCNSINDI-MRVPVSSYSA-N 0 0 189.218 0.825 20 30 ACEDRN C[C@H](CC#N)N(C)Cc1cnnn1C 611268555 347037019 /nfs/dbraw/zinc/03/70/19/347037019.db2.gz OVWVDTNXVFRCCZ-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C=CCN1CCC(O)(C(=O)OC)CC1 611282246 347037023 /nfs/dbraw/zinc/03/70/23/347037023.db2.gz QOSODDQJZYRWOX-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN CCNC(=O)[C@@H](C#N)c1ccccn1 611267761 347037133 /nfs/dbraw/zinc/03/71/33/347037133.db2.gz ATLGVEMCNSINDI-QMMMGPOBSA-N 0 0 189.218 0.825 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)[C@@H](C)C#N 611407401 347037772 /nfs/dbraw/zinc/03/77/72/347037772.db2.gz KGYXTMHPFGYGCD-IUCAKERBSA-N 0 0 196.250 0.447 20 30 ACEDRN C=C(CC)CN(CC#N)CC(=O)OC 611347990 347037801 /nfs/dbraw/zinc/03/78/01/347037801.db2.gz OGLLINXOJRYZSK-UHFFFAOYSA-N 0 0 196.250 0.951 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)[C@@H](C)C#N 611407400 347037860 /nfs/dbraw/zinc/03/78/60/347037860.db2.gz KGYXTMHPFGYGCD-DTWKUNHWSA-N 0 0 196.250 0.447 20 30 ACEDRN C[C@H](CN1CCOCC1)N(C)CC#N 611370961 347037867 /nfs/dbraw/zinc/03/78/67/347037867.db2.gz SVGYPCIHKJFHDY-SNVBAGLBSA-N 0 0 197.282 0.162 20 30 ACEDRN C=CCN(CC(=O)NCC#N)C1CC1 611324436 347037943 /nfs/dbraw/zinc/03/79/43/347037943.db2.gz SXPRVYOHJQJHRC-UHFFFAOYSA-N 0 0 193.250 0.277 20 30 ACEDRN C=CC[C@@H](CO)CNC(=O)[C@H](C)C#N 611407402 347037957 /nfs/dbraw/zinc/03/79/57/347037957.db2.gz KGYXTMHPFGYGCD-RKDXNWHRSA-N 0 0 196.250 0.447 20 30 ACEDRN C[C@@H](CN1CCOCC1)N(C)CC#N 611370960 347037966 /nfs/dbraw/zinc/03/79/66/347037966.db2.gz SVGYPCIHKJFHDY-JTQLQIEISA-N 0 0 197.282 0.162 20 30 ACEDRN C=CC[C@H](CO)CNC(=O)[C@H](C)C#N 611407399 347037978 /nfs/dbraw/zinc/03/79/78/347037978.db2.gz KGYXTMHPFGYGCD-BDAKNGLRSA-N 0 0 196.250 0.447 20 30 ACEDRN COCC1(C(=O)NC[C@@H](C)C#N)CC1 611514016 347039603 /nfs/dbraw/zinc/03/96/03/347039603.db2.gz LTQNXGKKQJZKTE-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN COC(=O)c1cn(CCC#N)c(C)n1 611471083 347038347 /nfs/dbraw/zinc/03/83/47/347038347.db2.gz YTCKWHCKDVGHCE-UHFFFAOYSA-N 0 0 193.206 0.892 20 30 ACEDRN CC(C)(C)OCC(=O)NC1(C#N)CC1 611497271 347038412 /nfs/dbraw/zinc/03/84/12/347038412.db2.gz NIRAHNBATSSMEP-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN N#C[C@H]1COCCN1CC1(C#N)CC1 611431000 347038455 /nfs/dbraw/zinc/03/84/55/347038455.db2.gz QIEHMKNJFZHHBK-VIFPVBQESA-N 0 0 191.234 0.515 20 30 ACEDRN CN(Cc1nc[nH]n1)CC1(C#N)CC1 611430221 347038526 /nfs/dbraw/zinc/03/85/26/347038526.db2.gz RHJZMGKUNAWVQI-UHFFFAOYSA-N 0 0 191.238 0.540 20 30 ACEDRN CCCc1nnnn1CC1(C#N)CC1 611491802 347038710 /nfs/dbraw/zinc/03/87/10/347038710.db2.gz RIDYKUNWNBFHGN-UHFFFAOYSA-N 0 0 191.238 0.929 20 30 ACEDRN N#Cc1cc(C(=O)NCCCF)c[nH]1 611472371 347038806 /nfs/dbraw/zinc/03/88/06/347038806.db2.gz CJVFQWNVQWOEGZ-UHFFFAOYSA-N 0 0 195.197 0.976 20 30 ACEDRN COCCNC(=O)c1c[nH]c(C#N)c1 611471694 347038861 /nfs/dbraw/zinc/03/88/61/347038861.db2.gz AMPSQMIRZRABCL-UHFFFAOYSA-N 0 0 193.206 0.263 20 30 ACEDRN N#C[C@@H]1COCCN1CC1(C#N)CC1 611430999 347038946 /nfs/dbraw/zinc/03/89/46/347038946.db2.gz QIEHMKNJFZHHBK-SECBINFHSA-N 0 0 191.234 0.515 20 30 ACEDRN Cc1cc(C(=O)NCC#N)cc(=O)[nH]1 611478196 347038963 /nfs/dbraw/zinc/03/89/63/347038963.db2.gz KRJPGKFJWLZXFX-UHFFFAOYSA-N 0 0 191.190 0.349 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1(COC)CC1 611512733 347039132 /nfs/dbraw/zinc/03/91/32/347039132.db2.gz QGYWEFDIGWFYTK-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1c[nH]c(C#N)c1 611512365 347039175 /nfs/dbraw/zinc/03/91/75/347039175.db2.gz ZQVDAPIIGQDAFA-LURJTMIESA-N 0 0 188.190 0.528 20 30 ACEDRN Cc1onc(CC(=O)N(C)C)c1C#N 611523915 347039347 /nfs/dbraw/zinc/03/93/47/347039347.db2.gz CPEWYJHWPADPOG-UHFFFAOYSA-N 0 0 193.206 0.485 20 30 ACEDRN COCC1(C(=O)N[C@@H](C)CC#N)CC1 611512584 347039308 /nfs/dbraw/zinc/03/93/08/347039308.db2.gz LQNUDRZFJVITBM-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1(COC)CC1 611512734 347039541 /nfs/dbraw/zinc/03/95/41/347039541.db2.gz QGYWEFDIGWFYTK-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C(C)CN(C)C(=O)CC(=O)OCC 611505389 347039546 /nfs/dbraw/zinc/03/95/46/347039546.db2.gz QSKNTWAGWNQUCX-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN CN(CC#N)C(=O)c1c[nH]c(C#N)c1 611512798 347039576 /nfs/dbraw/zinc/03/95/76/347039576.db2.gz WLXVDCQVZLEETQ-UHFFFAOYSA-N 0 0 188.190 0.482 20 30 ACEDRN COCC1(C(=O)N(C)CCC#N)CC1 611512008 347039591 /nfs/dbraw/zinc/03/95/91/347039591.db2.gz UQXJMCDMOSXNRR-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COCC1(C(=O)NC[C@H](C)C#N)CC1 611514015 347039631 /nfs/dbraw/zinc/03/96/31/347039631.db2.gz LTQNXGKKQJZKTE-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN CCOC(=O)c1cnn(CC)c1C#N 611525781 347039707 /nfs/dbraw/zinc/03/97/07/347039707.db2.gz NAHWPAFRNPITMQ-UHFFFAOYSA-N 0 0 193.206 0.951 20 30 ACEDRN COCC1(C(=O)N[C@H](C)CC#N)CC1 611512583 347039710 /nfs/dbraw/zinc/03/97/10/347039710.db2.gz LQNUDRZFJVITBM-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CN1CCC[C@H](N(C)CCC#N)C1=O 611516328 347039738 /nfs/dbraw/zinc/03/97/38/347039738.db2.gz DULSQQZOZRPDFB-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CCC1(C(=O)NCC#N)CCOCC1 611512668 347039762 /nfs/dbraw/zinc/03/97/62/347039762.db2.gz ZIGGAYATKKTQAD-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CN1CCC[C@@H](N(C)CCC#N)C1=O 611516327 347039779 /nfs/dbraw/zinc/03/97/79/347039779.db2.gz DULSQQZOZRPDFB-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN COC1(C(=O)N[C@@H](C)CC#N)CCC1 611614881 347040170 /nfs/dbraw/zinc/04/01/70/347040170.db2.gz NMRSRWSLLCLIPW-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1(OC)CCC1 611619438 347040195 /nfs/dbraw/zinc/04/01/95/347040195.db2.gz URHKRPAKRMAAED-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN COC(=O)[C@H]1CCCCCN1CC#N 611575786 347040214 /nfs/dbraw/zinc/04/02/14/347040214.db2.gz VMIGXOTZFRMUMD-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CC[C@H]1C[C@@H](C(=O)NCC#N)CCO1 611558483 347040233 /nfs/dbraw/zinc/04/02/33/347040233.db2.gz RGCYFUIDSJDPCP-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN COCCNC(=O)NCC(C)(C)C#N 611613829 347040238 /nfs/dbraw/zinc/04/02/38/347040238.db2.gz ZKSUZYFLUPAVAQ-UHFFFAOYSA-N 0 0 199.254 0.482 20 30 ACEDRN CC[C@H]1C[C@H](C(=O)NCC#N)CCO1 611558481 347040242 /nfs/dbraw/zinc/04/02/42/347040242.db2.gz RGCYFUIDSJDPCP-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN COC1(C(=O)N[C@H](C)CC#N)CCC1 611614880 347040301 /nfs/dbraw/zinc/04/03/01/347040301.db2.gz NMRSRWSLLCLIPW-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN N#CCn1cnc2cnccc2c1=O 611561629 347040311 /nfs/dbraw/zinc/04/03/11/347040311.db2.gz OLADEHAFZDLNPG-UHFFFAOYSA-N 0 0 186.174 0.315 20 30 ACEDRN CCCCCN(CCC#N)CC(N)=O 611553689 347040328 /nfs/dbraw/zinc/04/03/28/347040328.db2.gz ZDXJCIDGAASFBJ-UHFFFAOYSA-N 0 0 197.282 0.878 20 30 ACEDRN CC[C@@H]1C[C@H](C(=O)NCC#N)CCO1 611558484 347040336 /nfs/dbraw/zinc/04/03/36/347040336.db2.gz RGCYFUIDSJDPCP-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](CO)NC(=O)NCC(C)(C)C#N 611621486 347040342 /nfs/dbraw/zinc/04/03/42/347040342.db2.gz YQIVSNQZPSIXSZ-ZETCQYMHSA-N 0 0 199.254 0.216 20 30 ACEDRN COC(=O)CCCC(=O)N[C@@H](C)C#N 611567616 347040364 /nfs/dbraw/zinc/04/03/64/347040364.db2.gz BPHPDKYYZLAJTG-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@@H]1C[C@@H](C(=O)NCC#N)CCO1 611558482 347040401 /nfs/dbraw/zinc/04/04/01/347040401.db2.gz RGCYFUIDSJDPCP-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CCOCCNC(=O)NC[C@@H](C)C#N 611623321 347040450 /nfs/dbraw/zinc/04/04/50/347040450.db2.gz NJEXQVFGGXCUMF-QMMMGPOBSA-N 0 0 199.254 0.482 20 30 ACEDRN COCCCNC(=O)NC[C@H](C)C#N 611613810 347040473 /nfs/dbraw/zinc/04/04/73/347040473.db2.gz NSMXLGVGFDMBJW-MRVPVSSYSA-N 0 0 199.254 0.482 20 30 ACEDRN CCOCCNC(=O)NC[C@H](C)C#N 611623320 347040476 /nfs/dbraw/zinc/04/04/76/347040476.db2.gz NJEXQVFGGXCUMF-MRVPVSSYSA-N 0 0 199.254 0.482 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1[C@H]2CCCO[C@H]21 611565235 347040493 /nfs/dbraw/zinc/04/04/93/347040493.db2.gz XQTSQQMLUSWXQQ-IWSPIJDZSA-N 0 0 194.234 0.393 20 30 ACEDRN COCCCNC(=O)NC[C@@H](C)C#N 611613811 347040495 /nfs/dbraw/zinc/04/04/95/347040495.db2.gz NSMXLGVGFDMBJW-QMMMGPOBSA-N 0 0 199.254 0.482 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1(OC)CCC1 611619437 347040510 /nfs/dbraw/zinc/04/05/10/347040510.db2.gz URHKRPAKRMAAED-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN COC1(C(=O)N(C)CCC#N)CCC1 611614441 347040515 /nfs/dbraw/zinc/04/05/15/347040515.db2.gz AUXNTGNSSFORGY-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@H](O)CN(C)C(=O)NC[C@@H](C)C#N 611635052 347040857 /nfs/dbraw/zinc/04/08/57/347040857.db2.gz JQONVRSVVXRXPI-YUMQZZPRSA-N 0 0 199.254 0.168 20 30 ACEDRN CC[C@@H](CO)NC(=O)NC[C@@H](C)C#N 611632657 347040864 /nfs/dbraw/zinc/04/08/64/347040864.db2.gz VRTZXPCSKOFUBB-YUMQZZPRSA-N 0 0 199.254 0.216 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC(F)(F)F 611635515 347040868 /nfs/dbraw/zinc/04/08/68/347040868.db2.gz DHHCOFFRIGAQGU-RXMQYKEDSA-N 0 0 197.156 0.602 20 30 ACEDRN C[C@H](O)CCNC(=O)NC[C@H](C)C#N 611634717 347040889 /nfs/dbraw/zinc/04/08/89/347040889.db2.gz NPPQSPMCDFQZHO-SFYZADRCSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@H](O)CN(C)C(=O)NC[C@H](C)C#N 611635051 347040896 /nfs/dbraw/zinc/04/08/96/347040896.db2.gz JQONVRSVVXRXPI-SFYZADRCSA-N 0 0 199.254 0.168 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC(F)(F)F 611635521 347040901 /nfs/dbraw/zinc/04/09/01/347040901.db2.gz DHHCOFFRIGAQGU-YFKPBYRVSA-N 0 0 197.156 0.602 20 30 ACEDRN CN(CCO)C(=O)NCC(C)(C)C#N 611640014 347040911 /nfs/dbraw/zinc/04/09/11/347040911.db2.gz ORNXACRSIPSSGQ-UHFFFAOYSA-N 0 0 199.254 0.170 20 30 ACEDRN COCCN(C)C(=O)NC[C@H](C)C#N 611634973 347040924 /nfs/dbraw/zinc/04/09/24/347040924.db2.gz ARNLIQDAXTVSJZ-MRVPVSSYSA-N 0 0 199.254 0.434 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCC(C)(C)O 611632531 347040932 /nfs/dbraw/zinc/04/09/32/347040932.db2.gz NUXDNXGGXVQFJE-ZETCQYMHSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N[C@H](C)CCO 611623689 347040939 /nfs/dbraw/zinc/04/09/39/347040939.db2.gz KIZIHDHKJNCNPO-JGVFFNPUSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@H](CO)NC(=O)NCC(C)(C)C#N 611635775 347040941 /nfs/dbraw/zinc/04/09/41/347040941.db2.gz YQIVSNQZPSIXSZ-SSDOTTSWSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@H](O)CCNC(=O)NC[C@@H](C)C#N 611634718 347040950 /nfs/dbraw/zinc/04/09/50/347040950.db2.gz NPPQSPMCDFQZHO-YUMQZZPRSA-N 0 0 199.254 0.216 20 30 ACEDRN CC[C@H](CO)NC(=O)NC[C@H](C)C#N 611632654 347040951 /nfs/dbraw/zinc/04/09/51/347040951.db2.gz VRTZXPCSKOFUBB-HTQZYQBOSA-N 0 0 199.254 0.216 20 30 ACEDRN CCCn1cc(C(=O)NCC#N)cn1 611640093 347040961 /nfs/dbraw/zinc/04/09/61/347040961.db2.gz WOAIBGCQIXOKIR-UHFFFAOYSA-N 0 0 192.222 0.546 20 30 ACEDRN CC[C@@H](CO)NC(=O)NC[C@H](C)C#N 611632656 347040971 /nfs/dbraw/zinc/04/09/71/347040971.db2.gz VRTZXPCSKOFUBB-SFYZADRCSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@@H](CCO)NC(=O)NC[C@@H](C)C#N 611623692 347040977 /nfs/dbraw/zinc/04/09/77/347040977.db2.gz KIZIHDHKJNCNPO-YUMQZZPRSA-N 0 0 199.254 0.216 20 30 ACEDRN CCN(CCO)C(=O)NC[C@H](C)C#N 611634683 347040995 /nfs/dbraw/zinc/04/09/95/347040995.db2.gz HIWLNIWLQJHWNN-MRVPVSSYSA-N 0 0 199.254 0.170 20 30 ACEDRN COC1(C(=O)NC[C@@H](C)C#N)CCC1 611643446 347041000 /nfs/dbraw/zinc/04/10/00/347041000.db2.gz OUEALADSIBEIFX-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCC[C@@H]1C 611649139 347041012 /nfs/dbraw/zinc/04/10/12/347041012.db2.gz HEVKFKNOFBZCPX-WCBMZHEXSA-N 0 0 183.251 0.934 20 30 ACEDRN COC1(C(=O)NC[C@H](C)C#N)CCC1 611643445 347041036 /nfs/dbraw/zinc/04/10/36/347041036.db2.gz OUEALADSIBEIFX-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCC(C)(C)O 611632530 347041053 /nfs/dbraw/zinc/04/10/53/347041053.db2.gz NUXDNXGGXVQFJE-SSDOTTSWSA-N 0 0 199.254 0.216 20 30 ACEDRN CCN(CCO)C(=O)NC[C@@H](C)C#N 611634684 347041080 /nfs/dbraw/zinc/04/10/80/347041080.db2.gz HIWLNIWLQJHWNN-QMMMGPOBSA-N 0 0 199.254 0.170 20 30 ACEDRN COCCN(C)C(=O)NC[C@@H](C)C#N 611634974 347041086 /nfs/dbraw/zinc/04/10/86/347041086.db2.gz ARNLIQDAXTVSJZ-QMMMGPOBSA-N 0 0 199.254 0.434 20 30 ACEDRN CC(C)(C#N)CNC(=O)NCCCO 611636981 347041112 /nfs/dbraw/zinc/04/11/12/347041112.db2.gz NCCFMNKJZPRPCK-UHFFFAOYSA-N 0 0 199.254 0.218 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC[C@H]1C 611649137 347041135 /nfs/dbraw/zinc/04/11/35/347041135.db2.gz HEVKFKNOFBZCPX-SCZZXKLOSA-N 0 0 183.251 0.934 20 30 ACEDRN C[C@H](C#N)CNC(=O)N[C@H](C)CCO 611623687 347041139 /nfs/dbraw/zinc/04/11/39/347041139.db2.gz KIZIHDHKJNCNPO-HTQZYQBOSA-N 0 0 199.254 0.216 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCC[C@H]1C 611649134 347041155 /nfs/dbraw/zinc/04/11/55/347041155.db2.gz HEVKFKNOFBZCPX-PSASIEDQSA-N 0 0 183.251 0.934 20 30 ACEDRN CC[C@H](CO)NC(=O)NC[C@@H](C)C#N 611632655 347041173 /nfs/dbraw/zinc/04/11/73/347041173.db2.gz VRTZXPCSKOFUBB-JGVFFNPUSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@H](C#N)CNC(=O)N[C@@H](C)CCO 611623690 347041177 /nfs/dbraw/zinc/04/11/77/347041177.db2.gz KIZIHDHKJNCNPO-SFYZADRCSA-N 0 0 199.254 0.216 20 30 ACEDRN C=CCOCC(=O)NCC(C)(C)C#N 611690111 347041606 /nfs/dbraw/zinc/04/16/06/347041606.db2.gz DSWKEKQUHHZMHD-UHFFFAOYSA-N 0 0 196.250 0.855 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC(CC#N)CC1 611673881 347041716 /nfs/dbraw/zinc/04/17/16/347041716.db2.gz JEBRPQQRADQZFT-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](O)C(=O)N1CCC(CC#N)CC1 611673882 347041747 /nfs/dbraw/zinc/04/17/47/347041747.db2.gz JEBRPQQRADQZFT-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1cocn1 611693843 347041814 /nfs/dbraw/zinc/04/18/14/347041814.db2.gz YEWIMAXNHPHDBY-UHFFFAOYSA-N 0 0 193.206 0.954 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1CCC 611719927 347041904 /nfs/dbraw/zinc/04/19/04/347041904.db2.gz DSQPJTNHGGQZIM-HLTSFMKQSA-N 0 0 183.251 0.838 20 30 ACEDRN CO[C@H](C)CN1CCOC[C@@H]1C#N 611791381 347042431 /nfs/dbraw/zinc/04/24/31/347042431.db2.gz NUHDKOFGVSVIBH-BDAKNGLRSA-N 0 0 184.239 0.246 20 30 ACEDRN CO[C@@H](C)CN1CCOC[C@@H]1C#N 611791383 347042517 /nfs/dbraw/zinc/04/25/17/347042517.db2.gz NUHDKOFGVSVIBH-IUCAKERBSA-N 0 0 184.239 0.246 20 30 ACEDRN CCC[C@H](C#N)NC(=O)C1(C)COC1 611762459 347042529 /nfs/dbraw/zinc/04/25/29/347042529.db2.gz ZFDFUXGZQGQVSW-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@H](C)CN1CCOC[C@H]1C#N 611791384 347042565 /nfs/dbraw/zinc/04/25/65/347042565.db2.gz NUHDKOFGVSVIBH-RKDXNWHRSA-N 0 0 184.239 0.246 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(F)F 611731093 347042594 /nfs/dbraw/zinc/04/25/94/347042594.db2.gz PZEJXPUQSIABJM-ZETCQYMHSA-N 0 0 179.166 0.305 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)C1(C)COC1 611762460 347042620 /nfs/dbraw/zinc/04/26/20/347042620.db2.gz ZFDFUXGZQGQVSW-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(F)F 611731092 347042652 /nfs/dbraw/zinc/04/26/52/347042652.db2.gz PZEJXPUQSIABJM-SSDOTTSWSA-N 0 0 179.166 0.305 20 30 ACEDRN CO[C@@H](C)CN1CCOC[C@H]1C#N 611791382 347042669 /nfs/dbraw/zinc/04/26/69/347042669.db2.gz NUHDKOFGVSVIBH-DTWKUNHWSA-N 0 0 184.239 0.246 20 30 ACEDRN C=CCNC(=O)c1cncnc1CC 611753126 347042695 /nfs/dbraw/zinc/04/26/95/347042695.db2.gz HYIQPSPIBWRJDH-UHFFFAOYSA-N 0 0 191.234 0.955 20 30 ACEDRN CO[C@@H](C)CCC(=O)NC1(C#N)CC1 611761629 347042711 /nfs/dbraw/zinc/04/27/11/347042711.db2.gz FBGVLPQTIZMOST-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN CC1(C(=O)NCCCCC#N)COC1 611743527 347042754 /nfs/dbraw/zinc/04/27/54/347042754.db2.gz YVPNOFXVFGWBOS-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CO[C@H](C)CCC(=O)NC1(C#N)CC1 611761626 347042775 /nfs/dbraw/zinc/04/27/75/347042775.db2.gz FBGVLPQTIZMOST-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1CC(C)C1 611843871 347043252 /nfs/dbraw/zinc/04/32/52/347043252.db2.gz RPVSWOKUXTWYND-SFVIPPHHSA-N 0 0 183.251 0.838 20 30 ACEDRN CCN(CCC#N)C(=O)C1(C)COC1 611820992 347043402 /nfs/dbraw/zinc/04/34/02/347043402.db2.gz ZCEJMXFBPQTBIN-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CC(C)C1 611842878 347043503 /nfs/dbraw/zinc/04/35/03/347043503.db2.gz HUYLDPJMQUUCDD-KAVNDROISA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1CC(C)C1 611843869 347043558 /nfs/dbraw/zinc/04/35/58/347043558.db2.gz RPVSWOKUXTWYND-KTOWXAHTSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CC(C)C1 611842879 347043620 /nfs/dbraw/zinc/04/36/20/347043620.db2.gz HUYLDPJMQUUCDD-RRQHEKLDSA-N 0 0 169.224 0.448 20 30 ACEDRN COCCCNC(=O)NCCCC#N 612002468 347044071 /nfs/dbraw/zinc/04/40/71/347044071.db2.gz LOSHFJSOKSSGBK-UHFFFAOYSA-N 0 0 199.254 0.626 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C[C@H]1CCOC1 612000830 347044146 /nfs/dbraw/zinc/04/41/46/347044146.db2.gz WGQBXTHUYHDZLI-RKDXNWHRSA-N 0 0 199.250 0.028 20 30 ACEDRN COC[C@@H](C)NC(=O)NCCCC#N 612002494 347044155 /nfs/dbraw/zinc/04/41/55/347044155.db2.gz TZHDUSIYOLXABL-MRVPVSSYSA-N 0 0 199.254 0.624 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC1(C)CC1 611917362 347044170 /nfs/dbraw/zinc/04/41/70/347044170.db2.gz YVIOMBLVGRAURV-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H]1COC 611972508 347044197 /nfs/dbraw/zinc/04/41/97/347044197.db2.gz MDSQBNDHUOWJKM-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(C)CC1 611915715 347044200 /nfs/dbraw/zinc/04/42/00/347044200.db2.gz KHDVBKBXMFRBQZ-ZETCQYMHSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H]1COC 611972511 347044238 /nfs/dbraw/zinc/04/42/38/347044238.db2.gz MDSQBNDHUOWJKM-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(C)CC1 611915714 347044243 /nfs/dbraw/zinc/04/42/43/347044243.db2.gz KHDVBKBXMFRBQZ-SSDOTTSWSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC1(C)CC1 611917361 347044252 /nfs/dbraw/zinc/04/42/52/347044252.db2.gz YVIOMBLVGRAURV-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@@H]1COC 611972513 347044263 /nfs/dbraw/zinc/04/42/63/347044263.db2.gz MDSQBNDHUOWJKM-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccn(C)c1 611903595 347044295 /nfs/dbraw/zinc/04/42/95/347044295.db2.gz XGMNOZYXEQQKBE-SECBINFHSA-N 0 0 194.234 0.188 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccn(C)c1 611903596 347044300 /nfs/dbraw/zinc/04/43/00/347044300.db2.gz XGMNOZYXEQQKBE-VIFPVBQESA-N 0 0 194.234 0.188 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](C)[C@H]1C 611935860 347044306 /nfs/dbraw/zinc/04/43/06/347044306.db2.gz JDAZIYJAOFAUMU-HLTSFMKQSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](C)[C@@H]1C 611935862 347044353 /nfs/dbraw/zinc/04/43/53/347044353.db2.gz JDAZIYJAOFAUMU-VGMNWLOBSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC[C@H](OC)C1 611962629 347044370 /nfs/dbraw/zinc/04/43/70/347044370.db2.gz QQQVZKVDXUSUJX-WCBMZHEXSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C[C@@H]1CCOC1 612000829 347044375 /nfs/dbraw/zinc/04/43/75/347044375.db2.gz WGQBXTHUYHDZLI-IUCAKERBSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@H](OC)C1 611962635 347044378 /nfs/dbraw/zinc/04/43/78/347044378.db2.gz QQQVZKVDXUSUJX-WPRPVWTQSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C[C@@H]1CCOC1 612000828 347044380 /nfs/dbraw/zinc/04/43/80/347044380.db2.gz WGQBXTHUYHDZLI-DTWKUNHWSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](C)[C@H]1C 611935864 347044384 /nfs/dbraw/zinc/04/43/84/347044384.db2.gz JDAZIYJAOFAUMU-YIZRAAEISA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](C)[C@@H]1C 611935856 347044389 /nfs/dbraw/zinc/04/43/89/347044389.db2.gz JDAZIYJAOFAUMU-CIUDSAMLSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@H]1COC 611972509 347044391 /nfs/dbraw/zinc/04/43/91/347044391.db2.gz MDSQBNDHUOWJKM-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN CCO[C@@H]1C[C@@H]1C(=O)NCCCC#N 612060853 347044652 /nfs/dbraw/zinc/04/46/52/347044652.db2.gz CXDKMWRZYPIXJN-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCCNC(=O)NCCCC#N 612034593 347044681 /nfs/dbraw/zinc/04/46/81/347044681.db2.gz QNEYAHQSYCCLBN-UHFFFAOYSA-N 0 0 194.238 0.893 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)NCCCC#N 612060854 347044701 /nfs/dbraw/zinc/04/47/01/347044701.db2.gz CXDKMWRZYPIXJN-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN COC1(C(=O)NCCCC#N)CCC1 612062760 347044733 /nfs/dbraw/zinc/04/47/33/347044733.db2.gz AAUXQPUXNIMGJA-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN N#CCCCNC(=O)COCC1CC1 612061020 347044805 /nfs/dbraw/zinc/04/48/05/347044805.db2.gz SQNGXYJYVQDGGT-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN COC(=O)CCC(=O)NCCCC#N 612061094 347044830 /nfs/dbraw/zinc/04/48/30/347044830.db2.gz MCUJJVBHXPPKRO-UHFFFAOYSA-N 0 0 198.222 0.360 20 30 ACEDRN C=CCCOCC(=O)NCCCC#N 612060921 347044880 /nfs/dbraw/zinc/04/48/80/347044880.db2.gz SLULMRMYZIQPRX-UHFFFAOYSA-N 0 0 196.250 0.999 20 30 ACEDRN COCC1(C(=O)NCCCC#N)CC1 612060841 347044862 /nfs/dbraw/zinc/04/48/62/347044862.db2.gz INEJGGIWIXWYJU-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)NCCCC#N 612060847 347044871 /nfs/dbraw/zinc/04/48/71/347044871.db2.gz CXDKMWRZYPIXJN-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CCO[C@@H]1C[C@H]1C(=O)NCCCC#N 612060855 347044888 /nfs/dbraw/zinc/04/48/88/347044888.db2.gz CXDKMWRZYPIXJN-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CCN(Cc1cn(C)nn1)[C@@H](C)C#N 612120685 347045283 /nfs/dbraw/zinc/04/52/83/347045283.db2.gz LAACRFQNCJKZDL-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN CCOCCNC(=O)NCCCC#N 612103963 347045309 /nfs/dbraw/zinc/04/53/09/347045309.db2.gz XMENRUPTGFUNDH-UHFFFAOYSA-N 0 0 199.254 0.626 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1nnc(C)[nH]1 612262979 347046049 /nfs/dbraw/zinc/04/60/49/347046049.db2.gz FIPIMWXRQMUTGK-LURJTMIESA-N 0 0 194.238 0.346 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@]1(C)CCCO1 612181454 347046066 /nfs/dbraw/zinc/04/60/66/347046066.db2.gz BEMNBSXNLBOXPT-WCBMZHEXSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@]1(C)CCCO1 612181451 347046085 /nfs/dbraw/zinc/04/60/85/347046085.db2.gz BEMNBSXNLBOXPT-PSASIEDQSA-N 0 0 199.250 0.219 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC[C@@](C)(C#N)C1 612164107 347046103 /nfs/dbraw/zinc/04/61/03/347046103.db2.gz ZAAYZTFKCBFIST-WPRPVWTQSA-N 0 0 195.266 0.486 20 30 ACEDRN COCCN(C)C(=O)NCCCC#N 612165421 347046110 /nfs/dbraw/zinc/04/61/10/347046110.db2.gz ODUKEGHVCNKORA-UHFFFAOYSA-N 0 0 199.254 0.578 20 30 ACEDRN COCC(=O)N1CCC[C@@](C)(C#N)C1 612237913 347046143 /nfs/dbraw/zinc/04/61/43/347046143.db2.gz CLBFGBJNWNTODD-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@]1(C)CCCO1 612181453 347046150 /nfs/dbraw/zinc/04/61/50/347046150.db2.gz BEMNBSXNLBOXPT-SCZZXKLOSA-N 0 0 199.250 0.219 20 30 ACEDRN COC(=O)CN1CCC[C@@](C)(C#N)C1 612167354 347046201 /nfs/dbraw/zinc/04/62/01/347046201.db2.gz XCUXLQFCTDXROR-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1nnc(C)[nH]1 612262981 347046261 /nfs/dbraw/zinc/04/62/61/347046261.db2.gz FIPIMWXRQMUTGK-ZCFIWIBFSA-N 0 0 194.238 0.346 20 30 ACEDRN COC(=O)CN1CCC[C@](C)(C#N)C1 612167355 347046272 /nfs/dbraw/zinc/04/62/72/347046272.db2.gz XCUXLQFCTDXROR-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN CNC(=O)CN1CCC[C@@](C)(C#N)C1 612166926 347046328 /nfs/dbraw/zinc/04/63/28/347046328.db2.gz TUGDQNRXGPRNAJ-JTQLQIEISA-N 0 0 195.266 0.358 20 30 ACEDRN CC[C@H](CO)NC(=O)NCCCC#N 612167047 347046356 /nfs/dbraw/zinc/04/63/56/347046356.db2.gz GPNMKAKHYNYLEB-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@]1(C)CCCO1 612181456 347046380 /nfs/dbraw/zinc/04/63/80/347046380.db2.gz BEMNBSXNLBOXPT-WPRPVWTQSA-N 0 0 199.250 0.219 20 30 ACEDRN C[C@H](C(N)=O)N1CCC[C@](C)(C#N)C1 612164104 347046384 /nfs/dbraw/zinc/04/63/84/347046384.db2.gz ZAAYZTFKCBFIST-PSASIEDQSA-N 0 0 195.266 0.486 20 30 ACEDRN CNC(=O)CN1CCC[C@](C)(C#N)C1 612166930 347046396 /nfs/dbraw/zinc/04/63/96/347046396.db2.gz TUGDQNRXGPRNAJ-SNVBAGLBSA-N 0 0 195.266 0.358 20 30 ACEDRN C[C@@H](C(N)=O)N1CCC[C@](C)(C#N)C1 612164106 347046405 /nfs/dbraw/zinc/04/64/05/347046405.db2.gz ZAAYZTFKCBFIST-WCBMZHEXSA-N 0 0 195.266 0.486 20 30 ACEDRN C[C@H](C(N)=O)N1CCC[C@@](C)(C#N)C1 612164105 347046419 /nfs/dbraw/zinc/04/64/19/347046419.db2.gz ZAAYZTFKCBFIST-SCZZXKLOSA-N 0 0 195.266 0.486 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ncc[nH]1 612265176 347046775 /nfs/dbraw/zinc/04/67/75/347046775.db2.gz VNHPQFWEHDLSBS-ZCFIWIBFSA-N 0 0 165.196 0.714 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@](C)(O)C=C 612265135 347046811 /nfs/dbraw/zinc/04/68/11/347046811.db2.gz VDFDNWVTFYXULL-APPZFPTMSA-N 0 0 169.224 0.614 20 30 ACEDRN C=C[C@H](O)C(=O)N1[C@H](C)CC[C@H]1C 612307303 347046816 /nfs/dbraw/zinc/04/68/16/347046816.db2.gz FHEGAKGTTHLVTJ-HLTSFMKQSA-N 0 0 183.251 0.933 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](COC)OC 612264681 347046825 /nfs/dbraw/zinc/04/68/25/347046825.db2.gz QVFGBTPGNXHEAZ-JGVFFNPUSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](COC)OC 612264680 347046835 /nfs/dbraw/zinc/04/68/35/347046835.db2.gz QVFGBTPGNXHEAZ-HTQZYQBOSA-N 0 0 187.239 0.339 20 30 ACEDRN C[C@@H](CO)CNC(=O)NCCCC#N 612305097 347046842 /nfs/dbraw/zinc/04/68/42/347046842.db2.gz RHMPHCIVKCCNEX-MRVPVSSYSA-N 0 0 199.254 0.218 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](O)C1CC1 612266111 347046860 /nfs/dbraw/zinc/04/68/60/347046860.db2.gz IMMOESRBIZNFMM-HTRCEHHLSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](O)C1CC1 612266113 347046863 /nfs/dbraw/zinc/04/68/63/347046863.db2.gz IMMOESRBIZNFMM-SVRRBLITSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@@H](O)C(=O)N1[C@@H](C)CC[C@H]1C 612307304 347046889 /nfs/dbraw/zinc/04/68/89/347046889.db2.gz FHEGAKGTTHLVTJ-HRDYMLBCSA-N 0 0 183.251 0.933 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](COC)OC 612264683 347046895 /nfs/dbraw/zinc/04/68/95/347046895.db2.gz QVFGBTPGNXHEAZ-YUMQZZPRSA-N 0 0 187.239 0.339 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@](C)(O)C=C 612265139 347046897 /nfs/dbraw/zinc/04/68/97/347046897.db2.gz VDFDNWVTFYXULL-IONNQARKSA-N 0 0 169.224 0.614 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ncc[nH]1 612265173 347046908 /nfs/dbraw/zinc/04/69/08/347046908.db2.gz VNHPQFWEHDLSBS-LURJTMIESA-N 0 0 165.196 0.714 20 30 ACEDRN C=C[C@H](O)C(=O)N1[C@@H](C)CC[C@@H]1C 612307302 347046912 /nfs/dbraw/zinc/04/69/12/347046912.db2.gz FHEGAKGTTHLVTJ-CIUDSAMLSA-N 0 0 183.251 0.933 20 30 ACEDRN C=C[C@H](O)C(=O)N1[C@@H](C)CC[C@H]1C 612307305 347046988 /nfs/dbraw/zinc/04/69/88/347046988.db2.gz FHEGAKGTTHLVTJ-YIZRAAEISA-N 0 0 183.251 0.933 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](O)C1CC1 612266114 347046999 /nfs/dbraw/zinc/04/69/99/347046999.db2.gz IMMOESRBIZNFMM-XPUUQOCRSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@](C)(O)C=C 612265138 347047021 /nfs/dbraw/zinc/04/70/21/347047021.db2.gz VDFDNWVTFYXULL-CBAPKCEASA-N 0 0 169.224 0.614 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](O)C1CC1 612266112 347047042 /nfs/dbraw/zinc/04/70/42/347047042.db2.gz IMMOESRBIZNFMM-POYBYMJQSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cnn(C)c1C 612284383 347047050 /nfs/dbraw/zinc/04/70/50/347047050.db2.gz MWPNICUTXVUDRC-QMMMGPOBSA-N 0 0 195.222 0.214 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](COC)OC 612264682 347047059 /nfs/dbraw/zinc/04/70/59/347047059.db2.gz QVFGBTPGNXHEAZ-SFYZADRCSA-N 0 0 187.239 0.339 20 30 ACEDRN C[C@H](CO)CNC(=O)NCCCC#N 612305098 347047081 /nfs/dbraw/zinc/04/70/81/347047081.db2.gz RHMPHCIVKCCNEX-QMMMGPOBSA-N 0 0 199.254 0.218 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@](C)(O)C=C 612265140 347047094 /nfs/dbraw/zinc/04/70/94/347047094.db2.gz VDFDNWVTFYXULL-VXNVDRBHSA-N 0 0 169.224 0.614 20 30 ACEDRN CC(C)[N@H+](C)CC(=O)NCCCC#N 612332867 347047361 /nfs/dbraw/zinc/04/73/61/347047361.db2.gz MKNYCVVVFXMQCZ-UHFFFAOYSA-N 0 0 197.282 0.747 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC[C@](C)(C#N)C1 612366920 347047417 /nfs/dbraw/zinc/04/74/17/347047417.db2.gz ZIFHYXDVSNGLHT-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN CCC[C@H](O)CC(=O)NCCCC#N 612333669 347047420 /nfs/dbraw/zinc/04/74/20/347047420.db2.gz HNRUNZIWTPFEPW-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN N#CCCCNC(=O)C1(O)CCCC1 612335450 347047456 /nfs/dbraw/zinc/04/74/56/347047456.db2.gz UODJLSGMQICKSR-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN CCC[C@@](C)(O)C(=O)NCCCC#N 612335128 347047466 /nfs/dbraw/zinc/04/74/66/347047466.db2.gz LHZFSPYJLVLEFZ-SNVBAGLBSA-N 0 0 198.266 0.957 20 30 ACEDRN CCC[C@](C)(O)C(=O)NCCCC#N 612335127 347047471 /nfs/dbraw/zinc/04/74/71/347047471.db2.gz LHZFSPYJLVLEFZ-JTQLQIEISA-N 0 0 198.266 0.957 20 30 ACEDRN Cc1ncc(C(=O)NCCCC#N)[nH]1 612335453 347047533 /nfs/dbraw/zinc/04/75/33/347047533.db2.gz VIOVJWNDAZVBLR-UHFFFAOYSA-N 0 0 192.222 0.752 20 30 ACEDRN CCC[N@H+](C)CC(=O)NCCCC#N 612333794 347047610 /nfs/dbraw/zinc/04/76/10/347047610.db2.gz ONDADIPKZYMIEW-UHFFFAOYSA-N 0 0 197.282 0.748 20 30 ACEDRN CCC[C@@H](O)CC(=O)NCCCC#N 612333667 347047687 /nfs/dbraw/zinc/04/76/87/347047687.db2.gz HNRUNZIWTPFEPW-SECBINFHSA-N 0 0 198.266 0.957 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C2CC2)CC1 612406616 347048141 /nfs/dbraw/zinc/04/81/41/347048141.db2.gz KUGAUMOMSQDRDC-MRVPVSSYSA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CC=CC1 612372941 347048144 /nfs/dbraw/zinc/04/81/44/347048144.db2.gz TZLJRUIEQRTOCJ-MRVPVSSYSA-N 0 0 167.208 0.368 20 30 ACEDRN C[C@@H](O)C(=O)N1CCC[C@@](C)(C#N)C1 612366921 347048195 /nfs/dbraw/zinc/04/81/95/347048195.db2.gz ZIFHYXDVSNGLHT-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1nc(C)c[nH]1 612385210 347048220 /nfs/dbraw/zinc/04/82/20/347048220.db2.gz HWABEGTVFATDIZ-VIFPVBQESA-N 0 0 195.222 0.594 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1CC=CC1 612378165 347048240 /nfs/dbraw/zinc/04/82/40/347048240.db2.gz OLDGLCNKEPMGFO-JTQLQIEISA-N 0 0 181.235 0.758 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(CO)CCC1 612386291 347048242 /nfs/dbraw/zinc/04/82/42/347048242.db2.gz XTJQFFBHCGBZEH-MRVPVSSYSA-N 0 0 196.250 0.425 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCCCC#N 612378829 347048265 /nfs/dbraw/zinc/04/82/65/347048265.db2.gz ZYXRMCGOBGPAHD-QMMMGPOBSA-N 0 0 194.238 0.749 20 30 ACEDRN C[C@H](O)CCNC(=O)NCCCC#N 612379976 347048271 /nfs/dbraw/zinc/04/82/71/347048271.db2.gz CBIQLRCOWONFKF-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN C[C@H](O)C(=O)N1CCC[C@](C)(C#N)C1 612366922 347048281 /nfs/dbraw/zinc/04/82/81/347048281.db2.gz ZIFHYXDVSNGLHT-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](CCO)NC(=O)NCCCC#N 612373469 347048287 /nfs/dbraw/zinc/04/82/87/347048287.db2.gz KNMPSOCQARCRJW-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(CO)CCC1 612386292 347048299 /nfs/dbraw/zinc/04/82/99/347048299.db2.gz XTJQFFBHCGBZEH-QMMMGPOBSA-N 0 0 196.250 0.425 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CC=CC1 612372943 347048305 /nfs/dbraw/zinc/04/83/05/347048305.db2.gz TZLJRUIEQRTOCJ-QMMMGPOBSA-N 0 0 167.208 0.368 20 30 ACEDRN CCN(CCC#N)C(=O)C1(O)CCC1 612426428 347048309 /nfs/dbraw/zinc/04/83/09/347048309.db2.gz FDLJBSTXKUGHDM-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1nc(C)c[nH]1 612385209 347048311 /nfs/dbraw/zinc/04/83/11/347048311.db2.gz HWABEGTVFATDIZ-SECBINFHSA-N 0 0 195.222 0.594 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1scnc1C 612410165 347048317 /nfs/dbraw/zinc/04/83/17/347048317.db2.gz KSVRDDJSKXRCQV-ZCFIWIBFSA-N 0 0 198.247 0.937 20 30 ACEDRN C[C@H](O)C(=O)N1CCC[C@@](C)(C#N)C1 612366923 347048320 /nfs/dbraw/zinc/04/83/20/347048320.db2.gz ZIFHYXDVSNGLHT-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](CCO)NC(=O)NCCCC#N 612373470 347048322 /nfs/dbraw/zinc/04/83/22/347048322.db2.gz KNMPSOCQARCRJW-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN CC[C@@H](CO)NC(=O)NCCCC#N 612380131 347048338 /nfs/dbraw/zinc/04/83/38/347048338.db2.gz GPNMKAKHYNYLEB-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCCCC#N 612378828 347048346 /nfs/dbraw/zinc/04/83/46/347048346.db2.gz ZYXRMCGOBGPAHD-MRVPVSSYSA-N 0 0 194.238 0.749 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1scnc1C 612410164 347048353 /nfs/dbraw/zinc/04/83/53/347048353.db2.gz KSVRDDJSKXRCQV-LURJTMIESA-N 0 0 198.247 0.937 20 30 ACEDRN C[C@H](O)CN(C)C(=O)NCCCC#N 612380114 347048362 /nfs/dbraw/zinc/04/83/62/347048362.db2.gz WUPPXCWNLAEITF-QMMMGPOBSA-N 0 0 199.254 0.312 20 30 ACEDRN CC(C)(O)CNC(=O)NCCCC#N 612380004 347048365 /nfs/dbraw/zinc/04/83/65/347048365.db2.gz IOPPMQOZNMYMDU-UHFFFAOYSA-N 0 0 199.254 0.360 20 30 ACEDRN CCN(CCO)C(=O)NCCCC#N 612380156 347048366 /nfs/dbraw/zinc/04/83/66/347048366.db2.gz YNOZWRIQKFUJLG-UHFFFAOYSA-N 0 0 199.254 0.314 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C2CC2)CC1 612406618 347048376 /nfs/dbraw/zinc/04/83/76/347048376.db2.gz KUGAUMOMSQDRDC-QMMMGPOBSA-N 0 0 181.235 0.592 20 30 ACEDRN COc1cc(C(=O)N[C@@H](C)C#N)on1 612416987 347048381 /nfs/dbraw/zinc/04/83/81/347048381.db2.gz BZFVBSAZXODXKO-YFKPBYRVSA-N 0 0 195.178 0.325 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1CC=CC1 612378168 347048385 /nfs/dbraw/zinc/04/83/85/347048385.db2.gz OLDGLCNKEPMGFO-SNVBAGLBSA-N 0 0 181.235 0.758 20 30 ACEDRN CCc1nnc(CN(C)CCC#N)[nH]1 612432830 347049125 /nfs/dbraw/zinc/04/91/25/347049125.db2.gz MGYGPZYGSRHDOQ-UHFFFAOYSA-N 0 0 193.254 0.713 20 30 ACEDRN CN(CC#N)CCO[C@@H]1CCCCO1 612432798 347049177 /nfs/dbraw/zinc/04/91/77/347049177.db2.gz IGKIFZMHMNCRCX-SNVBAGLBSA-N 0 0 198.266 0.985 20 30 ACEDRN CCOc1nc(C(=O)NCC#N)co1 612427348 347049182 /nfs/dbraw/zinc/04/91/82/347049182.db2.gz KCHZJALTMNYHGJ-UHFFFAOYSA-N 0 0 195.178 0.327 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCOCC(=C)C 612436372 347049222 /nfs/dbraw/zinc/04/92/22/347049222.db2.gz PHJQQEQNWAPZKN-SECBINFHSA-N 0 0 199.250 0.242 20 30 ACEDRN CCc1nc(C(=O)N(C)CC#N)co1 612427375 347049244 /nfs/dbraw/zinc/04/92/44/347049244.db2.gz TZVAZIDIACYDQG-UHFFFAOYSA-N 0 0 193.206 0.833 20 30 ACEDRN C=C[C@H](O)C(=O)NCCOCC(=C)C 612436388 347049256 /nfs/dbraw/zinc/04/92/56/347049256.db2.gz PHJQQEQNWAPZKN-VIFPVBQESA-N 0 0 199.250 0.242 20 30 ACEDRN CN(CC#N)CCO[C@H]1CCCCO1 612432797 347049357 /nfs/dbraw/zinc/04/93/57/347049357.db2.gz IGKIFZMHMNCRCX-JTQLQIEISA-N 0 0 198.266 0.985 20 30 ACEDRN CCN1CCN(CCCC#N)CC1=O 612539849 347049866 /nfs/dbraw/zinc/04/98/66/347049866.db2.gz YZXAGKYDYUEKDK-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN N#Cc1ncn(CCOCC2CC2)n1 612616751 347049892 /nfs/dbraw/zinc/04/98/92/347049892.db2.gz KMNWSYMCNJGCFQ-UHFFFAOYSA-N 0 0 192.222 0.576 20 30 ACEDRN C[C@@]1(C(=O)NCCCC#N)CCOC1 612488706 347049900 /nfs/dbraw/zinc/04/99/00/347049900.db2.gz KOANBBGDIAGEEQ-SNVBAGLBSA-N 0 0 196.250 0.833 20 30 ACEDRN CC#CCCNC(=O)CC(=O)OCC 612565949 347049936 /nfs/dbraw/zinc/04/99/36/347049936.db2.gz QOQKGDQEQSXLGH-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(C(F)F)C1 612508955 347049942 /nfs/dbraw/zinc/04/99/42/347049942.db2.gz OUMIBDQASZSEIU-ZCFIWIBFSA-N 0 0 191.177 0.257 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCO[C@@H](C)[C@H]1C 612512756 347049958 /nfs/dbraw/zinc/04/99/58/347049958.db2.gz JMQWQYUGFICKHW-VGMNWLOBSA-N 0 0 199.250 0.169 20 30 ACEDRN C[C@]1(C(=O)NCCCC#N)CCOC1 612488705 347049984 /nfs/dbraw/zinc/04/99/84/347049984.db2.gz KOANBBGDIAGEEQ-JTQLQIEISA-N 0 0 196.250 0.833 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCF 612576553 347050005 /nfs/dbraw/zinc/05/00/05/347050005.db2.gz NDDPPNLYUMZHFE-ZCFIWIBFSA-N 0 0 161.176 0.009 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCO[C@@H](C)[C@@H]1C 612512753 347050011 /nfs/dbraw/zinc/05/00/11/347050011.db2.gz JMQWQYUGFICKHW-CIUDSAMLSA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCCF 612572796 347050023 /nfs/dbraw/zinc/05/00/23/347050023.db2.gz CEFZXLTUOPHHBQ-QMMMGPOBSA-N 0 0 175.203 0.399 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(C(F)F)C1 612508951 347050086 /nfs/dbraw/zinc/05/00/86/347050086.db2.gz OUMIBDQASZSEIU-LURJTMIESA-N 0 0 191.177 0.257 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCCF 612572794 347050152 /nfs/dbraw/zinc/05/01/52/347050152.db2.gz CEFZXLTUOPHHBQ-MRVPVSSYSA-N 0 0 175.203 0.399 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCF 612576550 347050155 /nfs/dbraw/zinc/05/01/55/347050155.db2.gz NDDPPNLYUMZHFE-LURJTMIESA-N 0 0 161.176 0.009 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCO[C@H](C)[C@H]1C 612512755 347050185 /nfs/dbraw/zinc/05/01/85/347050185.db2.gz JMQWQYUGFICKHW-HLTSFMKQSA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(C)(F)F 615356328 347078805 /nfs/dbraw/zinc/07/88/05/347078805.db2.gz IOFZBVAHCWAZGK-RXMQYKEDSA-N 0 0 179.166 0.305 20 30 ACEDRN N#CCCN1CC(OCC(F)F)C1 612678580 347051323 /nfs/dbraw/zinc/05/13/23/347051323.db2.gz QFKUPAQSVIFIPR-UHFFFAOYSA-N 0 0 190.193 0.866 20 30 ACEDRN CCOCCOC1CN(CCC#N)C1 612680995 347051422 /nfs/dbraw/zinc/05/14/22/347051422.db2.gz MWHUSMWGNSJWCM-UHFFFAOYSA-N 0 0 198.266 0.637 20 30 ACEDRN CCCc1nc(C(=O)NCC#N)co1 612652588 347051494 /nfs/dbraw/zinc/05/14/94/347051494.db2.gz JHKJSPUFMOZAOK-UHFFFAOYSA-N 0 0 193.206 0.880 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CCC1CC1 612745675 347051741 /nfs/dbraw/zinc/05/17/41/347051741.db2.gz UBJWBKBYOPHXSL-SECBINFHSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCOC[C@H]1C 612719320 347051743 /nfs/dbraw/zinc/05/17/43/347051743.db2.gz BRNISODFMBONSS-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C)CC(C)=O 612790779 347051747 /nfs/dbraw/zinc/05/17/47/347051747.db2.gz HOZZVOOYBLZHHT-OIBJUYFYSA-N 0 0 199.250 0.407 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)CC(C)=O 612793086 347051751 /nfs/dbraw/zinc/05/17/51/347051751.db2.gz DDJBEIRAYIDHKJ-XPUUQOCRSA-N 0 0 185.223 0.017 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)CC(C)=O 612793084 347051759 /nfs/dbraw/zinc/05/17/59/347051759.db2.gz DDJBEIRAYIDHKJ-SVRRBLITSA-N 0 0 185.223 0.017 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CCC1CC1 612745676 347051769 /nfs/dbraw/zinc/05/17/69/347051769.db2.gz UBJWBKBYOPHXSL-VIFPVBQESA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)CC(C)=O 612793083 347051791 /nfs/dbraw/zinc/05/17/91/347051791.db2.gz DDJBEIRAYIDHKJ-POYBYMJQSA-N 0 0 185.223 0.017 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C)CC(C)=O 612790781 347051799 /nfs/dbraw/zinc/05/17/99/347051799.db2.gz HOZZVOOYBLZHHT-XVKPBYJWSA-N 0 0 199.250 0.407 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](C)CC(C)=O 612790780 347051817 /nfs/dbraw/zinc/05/18/17/347051817.db2.gz HOZZVOOYBLZHHT-XCBNKYQSSA-N 0 0 199.250 0.407 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](COC)C1CC1 612806519 347051820 /nfs/dbraw/zinc/05/18/20/347051820.db2.gz FTDUNTIUTYISPS-DTWKUNHWSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](COC)C1CC1 612806521 347051829 /nfs/dbraw/zinc/05/18/29/347051829.db2.gz FTDUNTIUTYISPS-RKDXNWHRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCOC[C@@H]1C 612719322 347051860 /nfs/dbraw/zinc/05/18/60/347051860.db2.gz BRNISODFMBONSS-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@]1(C)CO 612770928 347051871 /nfs/dbraw/zinc/05/18/71/347051871.db2.gz MYWIBBCQTHJWFG-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@]1(C)CO 612770929 347051916 /nfs/dbraw/zinc/05/19/16/347051916.db2.gz MYWIBBCQTHJWFG-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCOC[C@H]1C 612719323 347051929 /nfs/dbraw/zinc/05/19/29/347051929.db2.gz BRNISODFMBONSS-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@]1(C)CO 612770926 347051962 /nfs/dbraw/zinc/05/19/62/347051962.db2.gz MYWIBBCQTHJWFG-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](COC)C1CC1 612806520 347051970 /nfs/dbraw/zinc/05/19/70/347051970.db2.gz FTDUNTIUTYISPS-IUCAKERBSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCOC[C@@H]1C 612719321 347052000 /nfs/dbraw/zinc/05/20/00/347052000.db2.gz BRNISODFMBONSS-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](C)CC(C)=O 612790778 347052005 /nfs/dbraw/zinc/05/20/05/347052005.db2.gz HOZZVOOYBLZHHT-GMSGAONNSA-N 0 0 199.250 0.407 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@]1(C)CO 612770927 347052036 /nfs/dbraw/zinc/05/20/36/347052036.db2.gz MYWIBBCQTHJWFG-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)CC(C)=O 612793079 347052154 /nfs/dbraw/zinc/05/21/54/347052154.db2.gz DDJBEIRAYIDHKJ-HTRCEHHLSA-N 0 0 185.223 0.017 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C)CCOCC1 612862367 347052546 /nfs/dbraw/zinc/05/25/46/347052546.db2.gz KKLBLKLJDWDCFL-QMMMGPOBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCN1C(=O)C(=O)N(CCC)C1=O 612864758 347052567 /nfs/dbraw/zinc/05/25/67/347052567.db2.gz XQSRVFLEHMTQJY-UHFFFAOYSA-N 0 0 196.206 0.373 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cnc(C)s1 612859418 347052621 /nfs/dbraw/zinc/05/26/21/347052621.db2.gz BHXVZTBKAJWQQW-LURJTMIESA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C)CCOCC1 612862365 347052632 /nfs/dbraw/zinc/05/26/32/347052632.db2.gz KKLBLKLJDWDCFL-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(C2CC2)CC1 612857192 347052671 /nfs/dbraw/zinc/05/26/71/347052671.db2.gz IMTQPFYMPGTATR-VIFPVBQESA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(C2CC2)CC1 612857191 347052673 /nfs/dbraw/zinc/05/26/73/347052673.db2.gz IMTQPFYMPGTATR-SECBINFHSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cnc(C)s1 612859419 347052736 /nfs/dbraw/zinc/05/27/36/347052736.db2.gz BHXVZTBKAJWQQW-ZCFIWIBFSA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(C(C)C)C1 612910183 347053098 /nfs/dbraw/zinc/05/30/98/347053098.db2.gz WMRKZZDUGXZWEP-SECBINFHSA-N 0 0 183.251 0.648 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(C(C)C)C1 612910184 347053535 /nfs/dbraw/zinc/05/35/35/347053535.db2.gz WMRKZZDUGXZWEP-VIFPVBQESA-N 0 0 183.251 0.648 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)C1CCC1 613001128 347053821 /nfs/dbraw/zinc/05/38/21/347053821.db2.gz GZKOHTZOZZCRTQ-CBAPKCEASA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC=C(C)CC1 612997585 347053865 /nfs/dbraw/zinc/05/38/65/347053865.db2.gz SNUURLQHLFEKCO-SECBINFHSA-N 0 0 181.235 0.712 20 30 ACEDRN C=CCCOCCNC(=O)[C@H](O)C=C 613016521 347053890 /nfs/dbraw/zinc/05/38/90/347053890.db2.gz GXZYQXCWRPDYSM-SECBINFHSA-N 0 0 199.250 0.242 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)C1CCC1 613001127 347053958 /nfs/dbraw/zinc/05/39/58/347053958.db2.gz GZKOHTZOZZCRTQ-APPZFPTMSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)C1CCC1 613001130 347054018 /nfs/dbraw/zinc/05/40/18/347054018.db2.gz GZKOHTZOZZCRTQ-VXNVDRBHSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCCOCCNC(=O)[C@@H](O)C=C 613016525 347054025 /nfs/dbraw/zinc/05/40/25/347054025.db2.gz GXZYQXCWRPDYSM-VIFPVBQESA-N 0 0 199.250 0.242 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC=C(C)CC1 612997586 347054041 /nfs/dbraw/zinc/05/40/41/347054041.db2.gz SNUURLQHLFEKCO-VIFPVBQESA-N 0 0 181.235 0.712 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)C1CCC1 613001129 347054101 /nfs/dbraw/zinc/05/41/01/347054101.db2.gz GZKOHTZOZZCRTQ-IONNQARKSA-N 0 0 183.251 0.838 20 30 ACEDRN CCC(CC)(NC(=O)CC#N)C(N)=O 613082293 347054475 /nfs/dbraw/zinc/05/44/75/347054475.db2.gz FLOQYHUXDPZOGD-UHFFFAOYSA-N 0 0 197.238 0.060 20 30 ACEDRN N#CCC(=O)N[C@H]1CC[C@@H](CO)CC1 613083520 347054500 /nfs/dbraw/zinc/05/45/00/347054500.db2.gz YZUCPIZFCJXYNW-DTORHVGOSA-N 0 0 196.250 0.567 20 30 ACEDRN C=CCOCC(=O)N[C@H](CC)CC#N 613037972 347054576 /nfs/dbraw/zinc/05/45/76/347054576.db2.gz WDFXYEDUPZDJRO-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN CN(CC#N)C(=O)c1ncccc1O 613082327 347054579 /nfs/dbraw/zinc/05/45/79/347054579.db2.gz WOAMXACREPONGT-UHFFFAOYSA-N 0 0 191.190 0.383 20 30 ACEDRN Cc1cn(CCOCCO)cc1C#N 613105856 347054591 /nfs/dbraw/zinc/05/45/91/347054591.db2.gz VOJIVQGNXZEERN-UHFFFAOYSA-N 0 0 194.234 0.677 20 30 ACEDRN CN(CCn1cccn1)C(=O)CC#N 613083369 347054630 /nfs/dbraw/zinc/05/46/30/347054630.db2.gz SEUYRVUQHSNTQO-UHFFFAOYSA-N 0 0 192.222 0.255 20 30 ACEDRN C=CCOCC(=O)N[C@@H](CC)CC#N 613037973 347054644 /nfs/dbraw/zinc/05/46/44/347054644.db2.gz WDFXYEDUPZDJRO-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(=O)C(C)(C)C 613106652 347054675 /nfs/dbraw/zinc/05/46/75/347054675.db2.gz LIRYBCLNIRMGKK-SSDOTTSWSA-N 0 0 199.250 0.265 20 30 ACEDRN CC[C@H](CC#N)NC(=O)c1cnc[nH]1 613038633 347054676 /nfs/dbraw/zinc/05/46/76/347054676.db2.gz BJDOWEDNQMGQMU-SSDOTTSWSA-N 0 0 192.222 0.832 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(=O)C(C)(C)C 613106653 347054685 /nfs/dbraw/zinc/05/46/85/347054685.db2.gz LIRYBCLNIRMGKK-ZETCQYMHSA-N 0 0 199.250 0.265 20 30 ACEDRN CC#CCNC(=O)CCCC(=O)OC 613143188 347055034 /nfs/dbraw/zinc/05/50/34/347055034.db2.gz LOJHAVVWLSSHDO-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN CC#CCNC(=O)CCc1ccon1 613121336 347055095 /nfs/dbraw/zinc/05/50/95/347055095.db2.gz HXZIFKUDZIVVEK-UHFFFAOYSA-N 0 0 192.218 0.747 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(=O)CC 613133012 347055103 /nfs/dbraw/zinc/05/51/03/347055103.db2.gz UFYRGNNKQKAZON-VIFPVBQESA-N 0 0 185.223 0.019 20 30 ACEDRN CC#CCNC(=O)Cc1cscn1 613120529 347055111 /nfs/dbraw/zinc/05/51/11/347055111.db2.gz CWJMEBRYVULMIL-UHFFFAOYSA-N 0 0 194.259 0.825 20 30 ACEDRN CC#CCNC(=O)c1conc1CC 613121103 347055127 /nfs/dbraw/zinc/05/51/27/347055127.db2.gz HBCLIBRJICHMDW-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(=O)CC 613133011 347055132 /nfs/dbraw/zinc/05/51/32/347055132.db2.gz UFYRGNNKQKAZON-SECBINFHSA-N 0 0 185.223 0.019 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](C2CC2)C1 613141378 347055171 /nfs/dbraw/zinc/05/51/71/347055171.db2.gz WDPCSYNQJPUAGL-ZJUUUORDSA-N 0 0 195.262 0.792 20 30 ACEDRN CC#CCNC(=O)c1cn(CC)cn1 613123468 347055181 /nfs/dbraw/zinc/05/51/81/347055181.db2.gz WQBKWFPWOKZSOP-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN CC#CCNC(=O)c1nccnc1C 613123585 347055261 /nfs/dbraw/zinc/05/52/61/347055261.db2.gz YICXKAQZISRIAH-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@@H](C2CC2)C1 613141374 347055266 /nfs/dbraw/zinc/05/52/66/347055266.db2.gz WDPCSYNQJPUAGL-NXEZZACHSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC#CC 613122659 347055268 /nfs/dbraw/zinc/05/52/68/347055268.db2.gz QHOQKNYCHFNHAX-VIFPVBQESA-N 0 0 167.208 0.063 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H](C2CC2)C1 613141377 347055317 /nfs/dbraw/zinc/05/53/17/347055317.db2.gz WDPCSYNQJPUAGL-VHSXEESVSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](C2CC2)C1 613141376 347055337 /nfs/dbraw/zinc/05/53/37/347055337.db2.gz WDPCSYNQJPUAGL-UWVGGRQHSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC#CC 613122658 347055427 /nfs/dbraw/zinc/05/54/27/347055427.db2.gz QHOQKNYCHFNHAX-SECBINFHSA-N 0 0 167.208 0.063 20 30 ACEDRN CC#CCNC(=O)c1ncc[nH]1 613120863 347055501 /nfs/dbraw/zinc/05/55/01/347055501.db2.gz FDQZYTBKENAJGV-UHFFFAOYSA-N 0 0 163.180 0.163 20 30 ACEDRN CC#CCNC(=O)CCCF 613123028 347055509 /nfs/dbraw/zinc/05/55/09/347055509.db2.gz SJLWRPKNQGNXPJ-UHFFFAOYSA-N 0 0 157.188 0.876 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(C)(OC)C1 613160717 347055667 /nfs/dbraw/zinc/05/56/67/347055667.db2.gz UDGISCMEAJWIDW-JTQLQIEISA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(C)(OC)C1 613160755 347055742 /nfs/dbraw/zinc/05/57/42/347055742.db2.gz UDGISCMEAJWIDW-SNVBAGLBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(=O)C1CC1 613205576 347056131 /nfs/dbraw/zinc/05/61/31/347056131.db2.gz BXNUGHSRJHQJPX-JTQLQIEISA-N 0 0 197.234 0.019 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](C)COC 613202477 347056391 /nfs/dbraw/zinc/05/63/91/347056391.db2.gz NCIDCLCSKJGSHS-VXNVDRBHSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](C)COC 613202474 347056398 /nfs/dbraw/zinc/05/63/98/347056398.db2.gz NCIDCLCSKJGSHS-APPZFPTMSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(=O)C1CC1 613205577 347056409 /nfs/dbraw/zinc/05/64/09/347056409.db2.gz BXNUGHSRJHQJPX-SNVBAGLBSA-N 0 0 197.234 0.019 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CCCOCC1 613280720 347057698 /nfs/dbraw/zinc/05/76/98/347057698.db2.gz WBPDNCZMLGLRCF-DTWKUNHWSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCN(C(=O)[C@H](O)C1CC1)C1CC1 613239279 347056824 /nfs/dbraw/zinc/05/68/24/347056824.db2.gz MUTALRNXGWBOAM-SNVBAGLBSA-N 0 0 195.262 0.934 20 30 ACEDRN C=CCN(C(=O)[C@@H](O)C=C)C1CC1 613239282 347056836 /nfs/dbraw/zinc/05/68/36/347056836.db2.gz MXQUTPQHHSSPDJ-VIFPVBQESA-N 0 0 181.235 0.710 20 30 ACEDRN C=CCN(C(=O)[C@H]1CC(=O)N1)C1CC1 613239531 347056881 /nfs/dbraw/zinc/05/68/81/347056881.db2.gz SIQWQVXBUJUNIC-MRVPVSSYSA-N 0 0 194.234 0.052 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC=C(F)C1 613231712 347056913 /nfs/dbraw/zinc/05/69/13/347056913.db2.gz AGFQMTQXAXMXTO-QMMMGPOBSA-N 0 0 185.198 0.619 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC=C(F)C1 613231703 347056922 /nfs/dbraw/zinc/05/69/22/347056922.db2.gz AGFQMTQXAXMXTO-MRVPVSSYSA-N 0 0 185.198 0.619 20 30 ACEDRN C=CCN(C(=O)[C@@H](O)C1CC1)C1CC1 613239278 347056929 /nfs/dbraw/zinc/05/69/29/347056929.db2.gz MUTALRNXGWBOAM-JTQLQIEISA-N 0 0 195.262 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H]1C(C)C 613268812 347056938 /nfs/dbraw/zinc/05/69/38/347056938.db2.gz BIBKYPUTYFFGJS-IUCAKERBSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@@H]1C(C)C 613268816 347056944 /nfs/dbraw/zinc/05/69/44/347056944.db2.gz BIBKYPUTYFFGJS-RKDXNWHRSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]1(C)CCCOC1 613242900 347056967 /nfs/dbraw/zinc/05/69/67/347056967.db2.gz IDZJMFGQKZCPJE-WPRPVWTQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@]1(C)CCCOC1 613242897 347056969 /nfs/dbraw/zinc/05/69/69/347056969.db2.gz IDZJMFGQKZCPJE-SCZZXKLOSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H]1C(C)C 613268809 347056979 /nfs/dbraw/zinc/05/69/79/347056979.db2.gz BIBKYPUTYFFGJS-DTWKUNHWSA-N 0 0 183.251 0.790 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCO[C@@H](C)C1 613209031 347056981 /nfs/dbraw/zinc/05/69/81/347056981.db2.gz XLXHUXWLPCCVHL-CIUDSAMLSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@]1(C)CCCOC1 613242891 347056990 /nfs/dbraw/zinc/05/69/90/347056990.db2.gz IDZJMFGQKZCPJE-PSASIEDQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H]1C(C)C 613268803 347056994 /nfs/dbraw/zinc/05/69/94/347056994.db2.gz BIBKYPUTYFFGJS-BDAKNGLRSA-N 0 0 183.251 0.790 20 30 ACEDRN C=CCN(C(=O)[C@H](O)C=C)C1CC1 613239281 347057011 /nfs/dbraw/zinc/05/70/11/347057011.db2.gz MXQUTPQHHSSPDJ-SECBINFHSA-N 0 0 181.235 0.710 20 30 ACEDRN C=CCN(C(=O)[C@@H]1CC(=O)N1)C1CC1 613239532 347057020 /nfs/dbraw/zinc/05/70/20/347057020.db2.gz SIQWQVXBUJUNIC-QMMMGPOBSA-N 0 0 194.234 0.052 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCO[C@H](C)C1 613209035 347057024 /nfs/dbraw/zinc/05/70/24/347057024.db2.gz XLXHUXWLPCCVHL-VGMNWLOBSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]1(C)CCCOC1 613242898 347057033 /nfs/dbraw/zinc/05/70/33/347057033.db2.gz IDZJMFGQKZCPJE-WCBMZHEXSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCO[C@@H](C)C1 613209036 347057037 /nfs/dbraw/zinc/05/70/37/347057037.db2.gz XLXHUXWLPCCVHL-YIZRAAEISA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCO[C@H](C)C1 613209034 347057065 /nfs/dbraw/zinc/05/70/65/347057065.db2.gz XLXHUXWLPCCVHL-HLTSFMKQSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC#CC 613320942 347057582 /nfs/dbraw/zinc/05/75/82/347057582.db2.gz QPQRTSYWTCSMBX-QMMMGPOBSA-N 0 0 167.208 0.063 20 30 ACEDRN CC#CCCNC(=O)[C@@H](O)C1CC1 613320838 347057587 /nfs/dbraw/zinc/05/75/87/347057587.db2.gz PAWBRCJQJGGKGK-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H]1CCNC1=O 613305256 347057591 /nfs/dbraw/zinc/05/75/91/347057591.db2.gz PPBAKXYUKMRZJP-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CC(=C)C 613304833 347057602 /nfs/dbraw/zinc/05/76/02/347057602.db2.gz JTOSDKWUNWVDHL-JTQLQIEISA-N 0 0 183.251 0.958 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC(=C)C 613305245 347057609 /nfs/dbraw/zinc/05/76/09/347057609.db2.gz PHWCTUZLFVOXPL-QMMMGPOBSA-N 0 0 169.224 0.568 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CCCOCC1 613280722 347057611 /nfs/dbraw/zinc/05/76/11/347057611.db2.gz WBPDNCZMLGLRCF-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CCCOCC1 613280721 347057614 /nfs/dbraw/zinc/05/76/14/347057614.db2.gz WBPDNCZMLGLRCF-IUCAKERBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCC#CC 613320383 347057624 /nfs/dbraw/zinc/05/76/24/347057624.db2.gz JUGOQCSYETZFEN-SNVBAGLBSA-N 0 0 181.235 0.453 20 30 ACEDRN CC#CCCNC(=O)[C@H](COC)OC 613319947 347057636 /nfs/dbraw/zinc/05/76/36/347057636.db2.gz HHOCPQPZHRROGU-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN CC#CCCNC(=O)c1ncc[nH]1 613321500 347057646 /nfs/dbraw/zinc/05/76/46/347057646.db2.gz VDYWJCANVGZWPZ-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN CC#CCCNC(=O)[C@H](O)C1CC1 613320837 347057663 /nfs/dbraw/zinc/05/76/63/347057663.db2.gz PAWBRCJQJGGKGK-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C=C(C)CN(C)C(=O)C[C@H]1CC(=O)N1 613305509 347057665 /nfs/dbraw/zinc/05/76/65/347057665.db2.gz UGXZNEPBKSOWSV-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C(C)CN(C)C(=O)C[C@@H]1CC(=O)N1 613305511 347057683 /nfs/dbraw/zinc/05/76/83/347057683.db2.gz UGXZNEPBKSOWSV-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC(=C)C 613305243 347057686 /nfs/dbraw/zinc/05/76/86/347057686.db2.gz PHWCTUZLFVOXPL-MRVPVSSYSA-N 0 0 169.224 0.568 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H]1CCNC1=O 613305258 347057695 /nfs/dbraw/zinc/05/76/95/347057695.db2.gz PPBAKXYUKMRZJP-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(F)(F)C1 613279554 347057716 /nfs/dbraw/zinc/05/77/16/347057716.db2.gz QPFNFUUBKPJMNM-ZCFIWIBFSA-N 0 0 191.177 0.401 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(F)(F)C1 613279547 347057725 /nfs/dbraw/zinc/05/77/25/347057725.db2.gz QPFNFUUBKPJMNM-LURJTMIESA-N 0 0 191.177 0.401 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC#CC 613320939 347057727 /nfs/dbraw/zinc/05/77/27/347057727.db2.gz QPQRTSYWTCSMBX-MRVPVSSYSA-N 0 0 167.208 0.063 20 30 ACEDRN CC#CCCNC(=O)[C@@H](COC)OC 613319946 347057728 /nfs/dbraw/zinc/05/77/28/347057728.db2.gz HHOCPQPZHRROGU-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC=CCC1 613321791 347057732 /nfs/dbraw/zinc/05/77/32/347057732.db2.gz IOARIOVQTCFRQN-SNVBAGLBSA-N 0 0 181.235 0.712 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H](O)C1CC1 613305403 347057737 /nfs/dbraw/zinc/05/77/37/347057737.db2.gz SENXDIFRTAREPZ-SECBINFHSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@H](O)C1CC1 613305404 347057741 /nfs/dbraw/zinc/05/77/41/347057741.db2.gz SENXDIFRTAREPZ-VIFPVBQESA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCCOCC1 613280719 347057748 /nfs/dbraw/zinc/05/77/48/347057748.db2.gz WBPDNCZMLGLRCF-BDAKNGLRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCC#CC 613320379 347057753 /nfs/dbraw/zinc/05/77/53/347057753.db2.gz JUGOQCSYETZFEN-JTQLQIEISA-N 0 0 181.235 0.453 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC=CCC1 613321773 347057758 /nfs/dbraw/zinc/05/77/58/347057758.db2.gz IOARIOVQTCFRQN-JTQLQIEISA-N 0 0 181.235 0.712 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CC(=C)C 613304834 347057759 /nfs/dbraw/zinc/05/77/59/347057759.db2.gz JTOSDKWUNWVDHL-SNVBAGLBSA-N 0 0 183.251 0.958 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(F)(F)C1 613343660 347058037 /nfs/dbraw/zinc/05/80/37/347058037.db2.gz YRTZBTHKGMRMOF-YFKPBYRVSA-N 0 0 177.150 0.011 20 30 ACEDRN C=C[C@@H](C)NC(=O)C1(C(=O)OC)CC1 613330951 347058051 /nfs/dbraw/zinc/05/80/51/347058051.db2.gz VPTYZTYNZXLLMV-SSDOTTSWSA-N 0 0 197.234 0.630 20 30 ACEDRN C=CCOCCNC(=O)c1ncc[nH]1 613360801 347058065 /nfs/dbraw/zinc/05/80/65/347058065.db2.gz MLHZBQUGOFGMDS-UHFFFAOYSA-N 0 0 195.222 0.342 20 30 ACEDRN C=CCOCCNC(=O)[C@@](C)(O)C=C 613360676 347058143 /nfs/dbraw/zinc/05/81/43/347058143.db2.gz IKKHXOTWZONMJU-JTQLQIEISA-N 0 0 199.250 0.242 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(F)(F)C1 613337615 347058172 /nfs/dbraw/zinc/05/81/72/347058172.db2.gz BNOBGQKRYOKWQR-ZETCQYMHSA-N 0 0 191.177 0.401 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)N[C@@H](C#N)CC 613350322 347058184 /nfs/dbraw/zinc/05/81/84/347058184.db2.gz ISORRYUURHKKLU-VGMNWLOBSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCOCCNC(=O)[C@](C)(O)C=C 613360677 347058199 /nfs/dbraw/zinc/05/81/99/347058199.db2.gz IKKHXOTWZONMJU-SNVBAGLBSA-N 0 0 199.250 0.242 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(F)(F)C1 613343659 347058203 /nfs/dbraw/zinc/05/82/03/347058203.db2.gz YRTZBTHKGMRMOF-RXMQYKEDSA-N 0 0 177.150 0.011 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC=CCC1 613324362 347058224 /nfs/dbraw/zinc/05/82/24/347058224.db2.gz WDUVVPJQEPUPGR-QMMMGPOBSA-N 0 0 167.208 0.322 20 30 ACEDRN CC#CCNC(=O)C1(C(=O)OC)CC1 613333718 347058238 /nfs/dbraw/zinc/05/82/38/347058238.db2.gz FYPYPYWOXXGDRD-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(F)(F)C1 613337599 347058264 /nfs/dbraw/zinc/05/82/64/347058264.db2.gz BNOBGQKRYOKWQR-SSDOTTSWSA-N 0 0 191.177 0.401 20 30 ACEDRN C=CCOCCNC(=O)[C@@H](O)C1CC1 613364401 347058267 /nfs/dbraw/zinc/05/82/67/347058267.db2.gz PNALOMYHZCLWOB-VIFPVBQESA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC=CCC1 613324359 347058287 /nfs/dbraw/zinc/05/82/87/347058287.db2.gz WDUVVPJQEPUPGR-MRVPVSSYSA-N 0 0 167.208 0.322 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)N[C@@H](C#N)CC 613350319 347058333 /nfs/dbraw/zinc/05/83/33/347058333.db2.gz ISORRYUURHKKLU-HLTSFMKQSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCOCCNC(=O)[C@H](O)C1CC1 613364400 347058389 /nfs/dbraw/zinc/05/83/89/347058389.db2.gz PNALOMYHZCLWOB-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN N#Cc1ncn(CC2(C#N)CC2)c1C#N 613324595 347058396 /nfs/dbraw/zinc/05/83/96/347058396.db2.gz VBQJTNUEADLYDF-UHFFFAOYSA-N 0 0 197.201 0.930 20 30 ACEDRN C=C[C@H](C)NC(=O)C1(C(=O)OC)CC1 613330955 347058412 /nfs/dbraw/zinc/05/84/12/347058412.db2.gz VPTYZTYNZXLLMV-ZETCQYMHSA-N 0 0 197.234 0.630 20 30 ACEDRN CC#CCCCC(=O)NCC(=O)OC 613395463 347058849 /nfs/dbraw/zinc/05/88/49/347058849.db2.gz YAPZFNUAPXUCHX-UHFFFAOYSA-N 0 0 197.234 0.469 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]1(C)CCO[C@@H]1C 613443425 347059034 /nfs/dbraw/zinc/05/90/34/347059034.db2.gz KVSLKSIXWMRYDZ-WEDXCCLWSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]1(C)CCO[C@H]1C 613443423 347059355 /nfs/dbraw/zinc/05/93/55/347059355.db2.gz KVSLKSIXWMRYDZ-NRPADANISA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]1(C)CCO[C@H]1C 613443424 347059518 /nfs/dbraw/zinc/05/95/18/347059518.db2.gz KVSLKSIXWMRYDZ-OYNCUSHFSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CC)CC(F)F 613474896 347059863 /nfs/dbraw/zinc/05/98/63/347059863.db2.gz NKWPIRDBQFFXQP-ZCFIWIBFSA-N 0 0 193.193 0.647 20 30 ACEDRN C=C[C@H](O)C(=O)N(CC)CC(F)F 613474893 347060339 /nfs/dbraw/zinc/06/03/39/347060339.db2.gz NKWPIRDBQFFXQP-LURJTMIESA-N 0 0 193.193 0.647 20 30 ACEDRN CC#CCN(C)[C@H](C)C[S@](C)=O 613483931 347060715 /nfs/dbraw/zinc/06/07/15/347060715.db2.gz XXPSMABTFJBWRC-SKDRFNHKSA-N 0 0 187.308 0.709 20 30 ACEDRN N#CCNC(=O)c1ccc(O)c(F)c1 613501608 347060721 /nfs/dbraw/zinc/06/07/21/347060721.db2.gz MOZUWVGUPDGMRW-UHFFFAOYSA-N 0 0 194.165 0.785 20 30 ACEDRN CC#CCN(C)[C@@H](C)C[S@@](C)=O 613483930 347060843 /nfs/dbraw/zinc/06/08/43/347060843.db2.gz XXPSMABTFJBWRC-JOYOIKCWSA-N 0 0 187.308 0.709 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCOC(C)C 613488107 347060916 /nfs/dbraw/zinc/06/09/16/347060916.db2.gz HSQJMYSNRFCFTG-MRVPVSSYSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)NCCOC(C)C 613488108 347060951 /nfs/dbraw/zinc/06/09/51/347060951.db2.gz HSQJMYSNRFCFTG-QMMMGPOBSA-N 0 0 187.239 0.075 20 30 ACEDRN CC#CCN(C)[C@@H](C)C[S@](C)=O 613483929 347061022 /nfs/dbraw/zinc/06/10/22/347061022.db2.gz XXPSMABTFJBWRC-CABZTGNLSA-N 0 0 187.308 0.709 20 30 ACEDRN CC#CCN(C)[C@H](C)C[S@@](C)=O 613483928 347061043 /nfs/dbraw/zinc/06/10/43/347061043.db2.gz XXPSMABTFJBWRC-BXKDBHETSA-N 0 0 187.308 0.709 20 30 ACEDRN CCC[C@](C)(CO)NC(=O)[C@H](C)C#N 613524278 347061456 /nfs/dbraw/zinc/06/14/56/347061456.db2.gz ABZCUVDFBCGZFF-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN CCC[C@@](C)(CO)NC(=O)[C@H](C)C#N 613524279 347061506 /nfs/dbraw/zinc/06/15/06/347061506.db2.gz ABZCUVDFBCGZFF-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCCCCNC(=O)[C@@H]1CC(=O)N1 613596464 347061602 /nfs/dbraw/zinc/06/16/02/347061602.db2.gz WCYVPJJPTXSXTJ-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN CCC[C@](C)(CO)NC(=O)[C@@H](C)C#N 613524280 347061699 /nfs/dbraw/zinc/06/16/99/347061699.db2.gz ABZCUVDFBCGZFF-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCCCCNC(=O)[C@H]1CC(=O)N1 613596463 347061828 /nfs/dbraw/zinc/06/18/28/347061828.db2.gz WCYVPJJPTXSXTJ-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN CCC[C@@](C)(CO)NC(=O)[C@@H](C)C#N 613524281 347061882 /nfs/dbraw/zinc/06/18/82/347061882.db2.gz ABZCUVDFBCGZFF-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCC2(CC2)C1 613603728 347062225 /nfs/dbraw/zinc/06/22/25/347062225.db2.gz SXRYQNLKISOAHT-VIFPVBQESA-N 0 0 195.262 0.936 20 30 ACEDRN N#CCNC(=O)c1c[nH]nc1C1CC1 613639116 347062270 /nfs/dbraw/zinc/06/22/70/347062270.db2.gz YTKKSSNPIOCIRU-UHFFFAOYSA-N 0 0 190.206 0.540 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCC2(CC2)C1 613603727 347062340 /nfs/dbraw/zinc/06/23/40/347062340.db2.gz SXRYQNLKISOAHT-SECBINFHSA-N 0 0 195.262 0.936 20 30 ACEDRN C=CCN(C)C(=O)c1ncc[nH]1 613665564 347062891 /nfs/dbraw/zinc/06/28/91/347062891.db2.gz QWZDDIKFLVCWGY-UHFFFAOYSA-N 0 0 165.196 0.668 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(=C)C 613672108 347063103 /nfs/dbraw/zinc/06/31/03/347063103.db2.gz WNTXUMJPVMAGDG-SECBINFHSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](COC)OC 613665580 347062986 /nfs/dbraw/zinc/06/29/86/347062986.db2.gz RIFFLFCIBFQIFM-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C=CCN(C)C(=O)Cc1nnc(C)[nH]1 613664343 347062993 /nfs/dbraw/zinc/06/29/93/347062993.db2.gz GYHXVPABJPVPOV-UHFFFAOYSA-N 0 0 194.238 0.300 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(=C)C 613672109 347062996 /nfs/dbraw/zinc/06/29/96/347062996.db2.gz WNTXUMJPVMAGDG-VIFPVBQESA-N 0 0 169.224 0.616 20 30 ACEDRN C=C(C)CNC(=O)c1ncc[nH]1 613672118 347063012 /nfs/dbraw/zinc/06/30/12/347063012.db2.gz WRWQWHYNJUFRMX-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](O)C1CC1 613665428 347063038 /nfs/dbraw/zinc/06/30/38/347063038.db2.gz PIBDCKMXHBIYSQ-QMMMGPOBSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C(C)CNC(=O)[C@H](O)C1CC1 613665422 347063040 /nfs/dbraw/zinc/06/30/40/347063040.db2.gz PIBDCKMXHBIYSQ-MRVPVSSYSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](O)C1CC1 613665946 347063057 /nfs/dbraw/zinc/06/30/57/347063057.db2.gz VJSIKZGXPOSDHU-QMMMGPOBSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC2(CCCC2)C1 613676486 347063077 /nfs/dbraw/zinc/06/30/77/347063077.db2.gz HCZXKYYOLCXUOV-SECBINFHSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC2(CCCC2)C1 613676487 347063108 /nfs/dbraw/zinc/06/31/08/347063108.db2.gz HCZXKYYOLCXUOV-VIFPVBQESA-N 0 0 195.262 0.936 20 30 ACEDRN C=CCN(C)C(=O)[C@@](C)(O)C=C 613664795 347063114 /nfs/dbraw/zinc/06/31/14/347063114.db2.gz KNRGNFNHGGRXED-VIFPVBQESA-N 0 0 169.224 0.568 20 30 ACEDRN C=C(C)CNC(=O)Cc1nnc(C)[nH]1 613668677 347063116 /nfs/dbraw/zinc/06/31/16/347063116.db2.gz AGQOHCTYNQEPQO-UHFFFAOYSA-N 0 0 194.238 0.348 20 30 ACEDRN C=C(C)CNC(=O)[C@H](COC)OC 613665584 347063128 /nfs/dbraw/zinc/06/31/28/347063128.db2.gz RIFFLFCIBFQIFM-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=CCN(C)C(=O)[C@](C)(O)C=C 613664787 347063182 /nfs/dbraw/zinc/06/31/82/347063182.db2.gz KNRGNFNHGGRXED-SECBINFHSA-N 0 0 169.224 0.568 20 30 ACEDRN C=CCN(C)C(=O)[C@H](O)C1CC1 613665937 347063184 /nfs/dbraw/zinc/06/31/84/347063184.db2.gz VJSIKZGXPOSDHU-MRVPVSSYSA-N 0 0 169.224 0.402 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)NC[C@H](C)C#N 613792748 347063733 /nfs/dbraw/zinc/06/37/33/347063733.db2.gz QUYLWOXXADBSPX-SCZZXKLOSA-N 0 0 198.266 0.669 20 30 ACEDRN CCN(CC#N)C(=O)[C@@](C)(O)C(C)C 613783910 347063520 /nfs/dbraw/zinc/06/35/20/347063520.db2.gz PEZDIDOLQWKSKH-JTQLQIEISA-N 0 0 198.266 0.765 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H]2CCC[C@@H]21 613693969 347063524 /nfs/dbraw/zinc/06/35/24/347063524.db2.gz JCFUBQKHMJSVEZ-UTLUCORTSA-N 0 0 195.262 0.934 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)NC[C@@H](C)C#N 613792750 347063538 /nfs/dbraw/zinc/06/35/38/347063538.db2.gz QUYLWOXXADBSPX-WPRPVWTQSA-N 0 0 198.266 0.669 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)N(C)CCC#N 613784090 347063542 /nfs/dbraw/zinc/06/35/42/347063542.db2.gz YSESYDTZTOLYHT-JTQLQIEISA-N 0 0 198.266 0.765 20 30 ACEDRN CC(C)OC[C@@H]1CN(CC#N)CCO1 613753323 347063559 /nfs/dbraw/zinc/06/35/59/347063559.db2.gz UMEAZVSVIFJKSA-JTQLQIEISA-N 0 0 198.266 0.636 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@](C)(O)C(C)C 613786897 347063562 /nfs/dbraw/zinc/06/35/62/347063562.db2.gz ZEAKKZJUKIJMBJ-SCZZXKLOSA-N 0 0 198.266 0.812 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1cnns1 613762235 347063576 /nfs/dbraw/zinc/06/35/76/347063576.db2.gz IASLAJGNKWOADZ-ZETCQYMHSA-N 0 0 199.235 0.414 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)N[C@H](C)CC#N 613787157 347063579 /nfs/dbraw/zinc/06/35/79/347063579.db2.gz AMKLNVNTZUNNPX-SCZZXKLOSA-N 0 0 198.266 0.812 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1cnns1 613762234 347063758 /nfs/dbraw/zinc/06/37/58/347063758.db2.gz IASLAJGNKWOADZ-SSDOTTSWSA-N 0 0 199.235 0.414 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H]2CCC[C@H]21 613693962 347063620 /nfs/dbraw/zinc/06/36/20/347063620.db2.gz JCFUBQKHMJSVEZ-AEJSXWLSSA-N 0 0 195.262 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H]2CCC[C@@H]21 613693968 347063628 /nfs/dbraw/zinc/06/36/28/347063628.db2.gz JCFUBQKHMJSVEZ-GUBZILKMSA-N 0 0 195.262 0.934 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)NC[C@H](C)C#N 613792745 347063655 /nfs/dbraw/zinc/06/36/55/347063655.db2.gz QUYLWOXXADBSPX-PSASIEDQSA-N 0 0 198.266 0.669 20 30 ACEDRN CCN(CC#N)C(=O)[C@](C)(O)C(C)C 613783911 347063663 /nfs/dbraw/zinc/06/36/63/347063663.db2.gz PEZDIDOLQWKSKH-SNVBAGLBSA-N 0 0 198.266 0.765 20 30 ACEDRN CO[C@@H](C(=O)NC[C@H](C)C#N)C(C)C 613792687 347063668 /nfs/dbraw/zinc/06/36/68/347063668.db2.gz NSHNHKLWYBHRBE-RKDXNWHRSA-N 0 0 198.266 0.933 20 30 ACEDRN CC(C)OC[C@H]1CN(CC#N)CCO1 613753324 347063695 /nfs/dbraw/zinc/06/36/95/347063695.db2.gz UMEAZVSVIFJKSA-SNVBAGLBSA-N 0 0 198.266 0.636 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)N[C@@H](C)CC#N 613787159 347063697 /nfs/dbraw/zinc/06/36/97/347063697.db2.gz AMKLNVNTZUNNPX-WPRPVWTQSA-N 0 0 198.266 0.812 20 30 ACEDRN N#CCCCN1CCn2ncnc2C1 613751501 347063718 /nfs/dbraw/zinc/06/37/18/347063718.db2.gz ILTJUGLFTBMIOU-UHFFFAOYSA-N 0 0 191.238 0.397 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)NC[C@@H](C)C#N 613792749 347063735 /nfs/dbraw/zinc/06/37/35/347063735.db2.gz QUYLWOXXADBSPX-WCBMZHEXSA-N 0 0 198.266 0.669 20 30 ACEDRN CO[C@@H](C(=O)NC[C@@H](C)C#N)C(C)C 613792684 347063745 /nfs/dbraw/zinc/06/37/45/347063745.db2.gz NSHNHKLWYBHRBE-DTWKUNHWSA-N 0 0 198.266 0.933 20 30 ACEDRN CO[C@H](C(=O)NC[C@@H](C)C#N)C(C)C 613792686 347063794 /nfs/dbraw/zinc/06/37/94/347063794.db2.gz NSHNHKLWYBHRBE-IUCAKERBSA-N 0 0 198.266 0.933 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)N[C@H](C)CC#N 613787155 347063804 /nfs/dbraw/zinc/06/38/04/347063804.db2.gz AMKLNVNTZUNNPX-PSASIEDQSA-N 0 0 198.266 0.812 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H]2CCC[C@H]21 613693967 347063807 /nfs/dbraw/zinc/06/38/07/347063807.db2.gz JCFUBQKHMJSVEZ-BBBLOLIVSA-N 0 0 195.262 0.934 20 30 ACEDRN CO[C@H](C(=O)NC[C@H](C)C#N)C(C)C 613792681 347063820 /nfs/dbraw/zinc/06/38/20/347063820.db2.gz NSHNHKLWYBHRBE-BDAKNGLRSA-N 0 0 198.266 0.933 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@](C)(O)C(C)C 613786896 347063843 /nfs/dbraw/zinc/06/38/43/347063843.db2.gz ZEAKKZJUKIJMBJ-PSASIEDQSA-N 0 0 198.266 0.812 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)N(C)CCC#N 613784091 347063857 /nfs/dbraw/zinc/06/38/57/347063857.db2.gz YSESYDTZTOLYHT-SNVBAGLBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)N[C@@H](C)CC#N 613787158 347063861 /nfs/dbraw/zinc/06/38/61/347063861.db2.gz AMKLNVNTZUNNPX-WCBMZHEXSA-N 0 0 198.266 0.812 20 30 ACEDRN C/C=C/C[C@H](CO)NC(=O)[C@@H](C)C#N 613846210 347064956 /nfs/dbraw/zinc/06/49/56/347064956.db2.gz VFLDBUSJDZHHML-DXMIZCBPSA-N 0 0 196.250 0.589 20 30 ACEDRN CC(C)[C@@](C)(O)C(=O)NCCCC#N 613811696 347064104 /nfs/dbraw/zinc/06/41/04/347064104.db2.gz FEFIXVDDLIYDKQ-SNVBAGLBSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCCN(C)C(=O)C[C@H]1CC(=O)N1 613842774 347064105 /nfs/dbraw/zinc/06/41/05/347064105.db2.gz VTBJMVGJGUEVMT-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H](O)C=C 613842675 347064108 /nfs/dbraw/zinc/06/41/08/347064108.db2.gz RWOUXJMQTBUDJO-QMMMGPOBSA-N 0 0 169.224 0.568 20 30 ACEDRN C=CCCN(C)C(=O)[C@@](C)(O)C=C 613842332 347064111 /nfs/dbraw/zinc/06/41/11/347064111.db2.gz ITYXNCCYNQLANL-JTQLQIEISA-N 0 0 183.251 0.958 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCCCO1 613840105 347064116 /nfs/dbraw/zinc/06/41/16/347064116.db2.gz GASLDHYZDBYNBZ-VIFPVBQESA-N 0 0 185.223 0.477 20 30 ACEDRN C=CCCN(C)C(=O)[C@H](O)C=C 613842674 347064124 /nfs/dbraw/zinc/06/41/24/347064124.db2.gz RWOUXJMQTBUDJO-MRVPVSSYSA-N 0 0 169.224 0.568 20 30 ACEDRN C=CCCN(C)C(=O)C[C@@H]1CC(=O)N1 613842775 347064156 /nfs/dbraw/zinc/06/41/56/347064156.db2.gz VTBJMVGJGUEVMT-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@@H](C)OC 613837557 347064193 /nfs/dbraw/zinc/06/41/93/347064193.db2.gz KMNGQENKNQYDSR-APPZFPTMSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@H](C)OC 613837559 347064208 /nfs/dbraw/zinc/06/42/08/347064208.db2.gz KMNGQENKNQYDSR-IONNQARKSA-N 0 0 187.239 0.075 20 30 ACEDRN C=CCCN(C)C(=O)[C@](C)(O)C=C 613842333 347064270 /nfs/dbraw/zinc/06/42/70/347064270.db2.gz ITYXNCCYNQLANL-SNVBAGLBSA-N 0 0 183.251 0.958 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H](O)C1CC1 613842620 347064388 /nfs/dbraw/zinc/06/43/88/347064388.db2.gz QFHHUCXHOUIEFM-VIFPVBQESA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCN(C)C(=O)[C@@H]1CCNC1=O 613842859 347064450 /nfs/dbraw/zinc/06/44/50/347064450.db2.gz YDGWXFBWQZSOPX-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN CC(C)[C@](C)(O)C(=O)NCCCC#N 613811695 347064489 /nfs/dbraw/zinc/06/44/89/347064489.db2.gz FEFIXVDDLIYDKQ-JTQLQIEISA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@H](C)OC 613837558 347064497 /nfs/dbraw/zinc/06/44/97/347064497.db2.gz KMNGQENKNQYDSR-CBAPKCEASA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCCCO1 613840104 347064536 /nfs/dbraw/zinc/06/45/36/347064536.db2.gz GASLDHYZDBYNBZ-SECBINFHSA-N 0 0 185.223 0.477 20 30 ACEDRN C=CCCN(C)C(=O)[C@H](O)C1CC1 613842619 347064594 /nfs/dbraw/zinc/06/45/94/347064594.db2.gz QFHHUCXHOUIEFM-SECBINFHSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@@H](C)OC 613837560 347064657 /nfs/dbraw/zinc/06/46/57/347064657.db2.gz KMNGQENKNQYDSR-VXNVDRBHSA-N 0 0 187.239 0.075 20 30 ACEDRN C=CCCN(C)C(=O)[C@H]1CCNC1=O 613842860 347064666 /nfs/dbraw/zinc/06/46/66/347064666.db2.gz YDGWXFBWQZSOPX-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C/C=C\C[C@H](CO)NC(=O)[C@@H](C)C#N 613846215 347064898 /nfs/dbraw/zinc/06/48/98/347064898.db2.gz VFLDBUSJDZHHML-HNRDENNGSA-N 0 0 196.250 0.589 20 30 ACEDRN CCN(CCC(=O)OC)C(=O)CC#N 613902466 347064913 /nfs/dbraw/zinc/06/49/13/347064913.db2.gz JKEOFDGRRJNPRN-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)[C@@H](C)OC 613845965 347064918 /nfs/dbraw/zinc/06/49/18/347064918.db2.gz GIMQWSDLMMGSCZ-RNJXMRFFSA-N 0 0 187.239 0.073 20 30 ACEDRN C/C=C\C[C@H](CO)NC(=O)[C@H](C)C#N 613846217 347064944 /nfs/dbraw/zinc/06/49/44/347064944.db2.gz VFLDBUSJDZHHML-UREXNXCXSA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)[C@@H](C)OC 613845966 347064998 /nfs/dbraw/zinc/06/49/98/347064998.db2.gz GIMQWSDLMMGSCZ-XLPZGREQSA-N 0 0 187.239 0.073 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)[C@H](C)OC 613845964 347065015 /nfs/dbraw/zinc/06/50/15/347065015.db2.gz GIMQWSDLMMGSCZ-FXQIFTODSA-N 0 0 187.239 0.073 20 30 ACEDRN CC(C)OC(=O)CCNC(=O)CC#N 613869361 347065035 /nfs/dbraw/zinc/06/50/35/347065035.db2.gz QZYCGLZRKAVZAE-UHFFFAOYSA-N 0 0 198.222 0.358 20 30 ACEDRN CCc1nnc(CN(CC)CC#N)[nH]1 613855639 347065049 /nfs/dbraw/zinc/06/50/49/347065049.db2.gz WSFDNTOXKMCUPH-UHFFFAOYSA-N 0 0 193.254 0.713 20 30 ACEDRN C/C=C/C[C@H](CO)NC(=O)[C@H](C)C#N 613846216 347065079 /nfs/dbraw/zinc/06/50/79/347065079.db2.gz VFLDBUSJDZHHML-HUGTUPKYSA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)[C@H](C)OC 613845963 347065202 /nfs/dbraw/zinc/06/52/02/347065202.db2.gz GIMQWSDLMMGSCZ-BIIVOSGPSA-N 0 0 187.239 0.073 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCO[C@H]1C 613907110 347065591 /nfs/dbraw/zinc/06/55/91/347065591.db2.gz PDJIQZOVFPVRIM-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN N#CCCCCNC(=O)C1(O)CCC1 613934605 347065596 /nfs/dbraw/zinc/06/55/96/347065596.db2.gz DDZKHWPQAGMAQY-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN CC[C@@](C)(NC(=O)CC#N)C(=O)OC 613919883 347065636 /nfs/dbraw/zinc/06/56/36/347065636.db2.gz SMPLQJBIDNFWAV-SECBINFHSA-N 0 0 198.222 0.358 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@]1(CC)CCOC1 613940397 347065639 /nfs/dbraw/zinc/06/56/39/347065639.db2.gz WZKWTJXNYXSQOB-SCZZXKLOSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@]1(CC)CCOC1 613940396 347065662 /nfs/dbraw/zinc/06/56/62/347065662.db2.gz WZKWTJXNYXSQOB-PSASIEDQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCN(CCOC)C(=O)[C@H](O)C=C 613933575 347065676 /nfs/dbraw/zinc/06/56/76/347065676.db2.gz KFWSRCORWACNRQ-SECBINFHSA-N 0 0 199.250 0.194 20 30 ACEDRN CCN(C[C@@H]1CCOC1)C(=O)CC#N 613909713 347065721 /nfs/dbraw/zinc/06/57/21/347065721.db2.gz FTIJNEAZGCQDJA-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CCO[C@H]1C[C@H]1C(=O)N[C@H](C#N)CC 613909730 347065723 /nfs/dbraw/zinc/06/57/23/347065723.db2.gz ISORRYUURHKKLU-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]1(CC)CCOC1 613940399 347065729 /nfs/dbraw/zinc/06/57/29/347065729.db2.gz WZKWTJXNYXSQOB-WCBMZHEXSA-N 0 0 199.250 0.219 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCO[C@H]1C 613907109 347065736 /nfs/dbraw/zinc/06/57/36/347065736.db2.gz PDJIQZOVFPVRIM-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC=C(C)C 613916176 347065747 /nfs/dbraw/zinc/06/57/47/347065747.db2.gz QPFYPAFGHGVAER-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]1(CC)CCOC1 613940401 347065767 /nfs/dbraw/zinc/06/57/67/347065767.db2.gz WZKWTJXNYXSQOB-WPRPVWTQSA-N 0 0 199.250 0.219 20 30 ACEDRN CCOC(=O)[C@H](C)N(C)C(=O)CC#N 613949536 347065777 /nfs/dbraw/zinc/06/57/77/347065777.db2.gz ZOQYARWSSMAPIF-ZETCQYMHSA-N 0 0 198.222 0.310 20 30 ACEDRN C=CCN(CCOC)C(=O)[C@@H](O)C=C 613933576 347065780 /nfs/dbraw/zinc/06/57/80/347065780.db2.gz KFWSRCORWACNRQ-VIFPVBQESA-N 0 0 199.250 0.194 20 30 ACEDRN C=C[C@H](O)C(=O)NCC=C(C)C 613916177 347065785 /nfs/dbraw/zinc/06/57/85/347065785.db2.gz QPFYPAFGHGVAER-QMMMGPOBSA-N 0 0 169.224 0.616 20 30 ACEDRN CC[C@](C)(NC(=O)CC#N)C(=O)OC 613919884 347065789 /nfs/dbraw/zinc/06/57/89/347065789.db2.gz SMPLQJBIDNFWAV-VIFPVBQESA-N 0 0 198.222 0.358 20 30 ACEDRN CCO[C@H]1C[C@@H]1C(=O)N[C@H](C#N)CC 613909729 347065809 /nfs/dbraw/zinc/06/58/09/347065809.db2.gz ISORRYUURHKKLU-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN CCN(C[C@H]1CCOC1)C(=O)CC#N 613909711 347065815 /nfs/dbraw/zinc/06/58/15/347065815.db2.gz FTIJNEAZGCQDJA-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN COc1cccnc1NC(=O)CC#N 613917319 347065906 /nfs/dbraw/zinc/06/59/06/347065906.db2.gz SZQBXFNPQZIKPR-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN CCCN(CC(C)(C)O)C(=O)CC#N 613981166 347066289 /nfs/dbraw/zinc/06/62/89/347066289.db2.gz KWMKJMBOGIOKQG-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN CCOC(=O)[C@H](C)CNC(=O)CC#N 613980838 347066292 /nfs/dbraw/zinc/06/62/92/347066292.db2.gz YYJQZUXAHMMJRT-SSDOTTSWSA-N 0 0 198.222 0.215 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)[C@@H]1CCCO1 614007168 347066304 /nfs/dbraw/zinc/06/63/04/347066304.db2.gz GHYUYEWTKXVSSO-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CC(F)(F)C1 614004432 347066343 /nfs/dbraw/zinc/06/63/43/347066343.db2.gz MGFLGNNFNWHFJS-ZCFIWIBFSA-N 0 0 191.177 0.447 20 30 ACEDRN CC[C@H](NC(=O)CC#N)[C@H]1CCCO1 614007176 347066348 /nfs/dbraw/zinc/06/63/48/347066348.db2.gz GHYUYEWTKXVSSO-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@H](C)[C@@](C)(O)CNC(=O)CC#N 613976083 347066353 /nfs/dbraw/zinc/06/63/53/347066353.db2.gz XPNIRTBXBQRGLD-WPRPVWTQSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C)[C@@](C)(O)CNC(=O)CC#N 613976078 347066358 /nfs/dbraw/zinc/06/63/58/347066358.db2.gz XPNIRTBXBQRGLD-SCZZXKLOSA-N 0 0 198.266 0.813 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CC(F)(F)C1 614004421 347066361 /nfs/dbraw/zinc/06/63/61/347066361.db2.gz MGFLGNNFNWHFJS-LURJTMIESA-N 0 0 191.177 0.447 20 30 ACEDRN CCc1ncc(NC(=O)CC#N)cn1 614002008 347066385 /nfs/dbraw/zinc/06/63/85/347066385.db2.gz RLCCFWHAZSQNQC-UHFFFAOYSA-N 0 0 190.206 0.891 20 30 ACEDRN CCOC(=O)C[C@@H](C)NC(=O)CC#N 613992937 347066387 /nfs/dbraw/zinc/06/63/87/347066387.db2.gz UYUGMSZDGFXHDS-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN N#CCC(=O)NCc1ccc(F)cn1 613994243 347066399 /nfs/dbraw/zinc/06/63/99/347066399.db2.gz KKXKXDWYWKHXRR-UHFFFAOYSA-N 0 0 193.181 0.751 20 30 ACEDRN CC[C@H](C[C@H](C)CO)NC(=O)CC#N 613994361 347066408 /nfs/dbraw/zinc/06/64/08/347066408.db2.gz YISAZLLSZBYSTK-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN N#CC1(NC(=O)Cc2ccoc2)CC1 613956450 347066410 /nfs/dbraw/zinc/06/64/10/347066410.db2.gz WDJUHHJOEBJGIQ-UHFFFAOYSA-N 0 0 190.202 0.994 20 30 ACEDRN CC[C@H](NC(=O)CC#N)[C@@H]1CCCO1 614007177 347066419 /nfs/dbraw/zinc/06/64/19/347066419.db2.gz GHYUYEWTKXVSSO-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN CCCCCN(CCO)C(=O)CC#N 614007026 347066422 /nfs/dbraw/zinc/06/64/22/347066422.db2.gz AIXGQCQSGUQFMP-UHFFFAOYSA-N 0 0 198.266 0.911 20 30 ACEDRN N#CCC(=O)N[C@H]1CC[C@H](CO)CC1 613994365 347066439 /nfs/dbraw/zinc/06/64/39/347066439.db2.gz YZUCPIZFCJXYNW-KYZUINATSA-N 0 0 196.250 0.567 20 30 ACEDRN CCC(CC)[C@H](O)CNC(=O)CC#N 613993584 347066445 /nfs/dbraw/zinc/06/64/45/347066445.db2.gz IIXAEADFGQILEU-SECBINFHSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C[C@H](C)CO)NC(=O)CC#N 613994362 347066463 /nfs/dbraw/zinc/06/64/63/347066463.db2.gz YISAZLLSZBYSTK-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C[C@@H](C)CO)NC(=O)CC#N 613994360 347066465 /nfs/dbraw/zinc/06/64/65/347066465.db2.gz YISAZLLSZBYSTK-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)(O)CCNC(=O)C(C)(C)C#N 613996732 347066467 /nfs/dbraw/zinc/06/64/67/347066467.db2.gz PTMOKVYSDWQVRO-UHFFFAOYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C[C@@H](C)CO)NC(=O)CC#N 613994363 347066470 /nfs/dbraw/zinc/06/64/70/347066470.db2.gz YISAZLLSZBYSTK-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CCOC(=O)C[C@H](C)NC(=O)CC#N 613992938 347066478 /nfs/dbraw/zinc/06/64/78/347066478.db2.gz UYUGMSZDGFXHDS-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN COC(=O)CN(C(=O)CC#N)C1CC1 613980935 347066490 /nfs/dbraw/zinc/06/64/90/347066490.db2.gz PRLJTSMYBIEIPQ-UHFFFAOYSA-N 0 0 196.206 0.064 20 30 ACEDRN C[C@H](C[C@@H]1CCOC1)NC(=O)CC#N 613990333 347066493 /nfs/dbraw/zinc/06/64/93/347066493.db2.gz KUEGFOFVHUKFSE-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C[C@H]1CCOC1)NC(=O)CC#N 613990335 347066496 /nfs/dbraw/zinc/06/64/96/347066496.db2.gz KUEGFOFVHUKFSE-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN COC(=O)C1(NC(=O)CC#N)CCC1 614002009 347066518 /nfs/dbraw/zinc/06/65/18/347066518.db2.gz RTQATUIUNHQGLM-UHFFFAOYSA-N 0 0 196.206 0.112 20 30 ACEDRN CC[C@@H](C)[C@](C)(O)CNC(=O)CC#N 613976076 347066535 /nfs/dbraw/zinc/06/65/35/347066535.db2.gz XPNIRTBXBQRGLD-PSASIEDQSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](C[C@H]1CCOC1)NC(=O)CC#N 613990338 347066536 /nfs/dbraw/zinc/06/65/36/347066536.db2.gz KUEGFOFVHUKFSE-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C)C[C@H](O)CNC(=O)CC#N 613960573 347066539 /nfs/dbraw/zinc/06/65/39/347066539.db2.gz SUBNSPKNRYVIJU-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CCOC(=O)[C@@H](C)CNC(=O)CC#N 613980839 347066543 /nfs/dbraw/zinc/06/65/43/347066543.db2.gz YYJQZUXAHMMJRT-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN CCc1cc(CNC(=O)CC#N)on1 613972333 347066545 /nfs/dbraw/zinc/06/65/45/347066545.db2.gz DUWFQMPFEUFYCZ-UHFFFAOYSA-N 0 0 193.206 0.767 20 30 ACEDRN CCC(CC)[C@@H](O)CNC(=O)CC#N 613993585 347066551 /nfs/dbraw/zinc/06/65/51/347066551.db2.gz IIXAEADFGQILEU-VIFPVBQESA-N 0 0 198.266 0.813 20 30 ACEDRN Cc1cncc(CNC(=O)CC#N)c1 614009630 347066565 /nfs/dbraw/zinc/06/65/65/347066565.db2.gz UOOFLCIPBRLZOD-UHFFFAOYSA-N 0 0 189.218 0.920 20 30 ACEDRN N#CCC(=O)N(CCCCO)C1CC1 614006741 347066568 /nfs/dbraw/zinc/06/65/68/347066568.db2.gz VTVIRGOXUNWHDL-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN CO[C@@H]1CCC[C@H]1CNC(=O)CC#N 614014607 347067108 /nfs/dbraw/zinc/06/71/08/347067108.db2.gz UNQQFEWJTXNMMV-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C)C[C@@H](O)CNC(=O)CC#N 613960568 347066577 /nfs/dbraw/zinc/06/65/77/347066577.db2.gz SUBNSPKNRYVIJU-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CO[C@H]1CCC[C@@H]1CNC(=O)CC#N 614014605 347066580 /nfs/dbraw/zinc/06/65/80/347066580.db2.gz UNQQFEWJTXNMMV-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](NC(=O)CC#N)[C@H]1CCCO1 614007178 347066586 /nfs/dbraw/zinc/06/65/86/347066586.db2.gz GHYUYEWTKXVSSO-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@H](C)[C@](C)(O)CNC(=O)CC#N 613976082 347066591 /nfs/dbraw/zinc/06/65/91/347066591.db2.gz XPNIRTBXBQRGLD-WCBMZHEXSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](C[C@@H]1CCOC1)NC(=O)CC#N 613990336 347066596 /nfs/dbraw/zinc/06/65/96/347066596.db2.gz KUEGFOFVHUKFSE-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)c1ccn(C)n1 614051033 347067342 /nfs/dbraw/zinc/06/73/42/347067342.db2.gz CNEXWPNNKSJWTQ-SSDOTTSWSA-N 0 0 192.222 0.543 20 30 ACEDRN CO[C@@H]1CCC[C@@H]1CNC(=O)CC#N 614014609 347066897 /nfs/dbraw/zinc/06/68/97/347066897.db2.gz UNQQFEWJTXNMMV-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@@H]1CCCN(C(=O)CC#N)CC1 614029912 347066903 /nfs/dbraw/zinc/06/69/03/347066903.db2.gz NKDYDRXFNIJDHQ-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)c1ccn(C)n1 614051034 347066907 /nfs/dbraw/zinc/06/69/07/347066907.db2.gz CNEXWPNNKSJWTQ-ZETCQYMHSA-N 0 0 192.222 0.543 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C1(O)CCC1 614043802 347067100 /nfs/dbraw/zinc/06/71/00/347067100.db2.gz QZQRNZANXMDWBT-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN CO[C@H]1CCC[C@H]1CNC(=O)CC#N 614014608 347067233 /nfs/dbraw/zinc/06/72/33/347067233.db2.gz UNQQFEWJTXNMMV-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](CC#N)NC(=O)C1(O)CCC1 614043799 347067292 /nfs/dbraw/zinc/06/72/92/347067292.db2.gz QZQRNZANXMDWBT-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN CCCCN(CCCO)C(=O)CC#N 614014638 347067326 /nfs/dbraw/zinc/06/73/26/347067326.db2.gz YXQPFHVKPCEKHZ-UHFFFAOYSA-N 0 0 198.266 0.911 20 30 ACEDRN N#CCC(=O)N1CCc2ccncc21 614014757 347067330 /nfs/dbraw/zinc/06/73/30/347067330.db2.gz GYMSOBASEVIQLZ-UHFFFAOYSA-N 0 0 187.202 0.884 20 30 ACEDRN Cc1ccc(NC(=O)CC#N)c(=O)[nH]1 614042982 347067372 /nfs/dbraw/zinc/06/73/72/347067372.db2.gz DTRASXXJASHSRY-UHFFFAOYSA-N 0 0 191.190 0.948 20 30 ACEDRN CO[C@H]1CCCN(C(=O)CC#N)CC1 614029913 347067412 /nfs/dbraw/zinc/06/74/12/347067412.db2.gz NKDYDRXFNIJDHQ-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CCn1nccc1C(=O)N(C)CC#N 614123092 347067659 /nfs/dbraw/zinc/06/76/59/347067659.db2.gz ZSZWSHQGAOZBCN-UHFFFAOYSA-N 0 0 192.222 0.499 20 30 ACEDRN CCn1nccc1C(=O)N[C@@H](C)C#N 614123072 347067905 /nfs/dbraw/zinc/06/79/05/347067905.db2.gz RVYRUXKNZCHSMN-ZETCQYMHSA-N 0 0 192.222 0.545 20 30 ACEDRN C=CCCCNC(=O)[C@H](O)C1CC1 614209165 347068263 /nfs/dbraw/zinc/06/82/63/347068263.db2.gz FLRQJEJYONCNLG-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCCNC(=O)[C@H](O)C=C 614209695 347068279 /nfs/dbraw/zinc/06/82/79/347068279.db2.gz LPAUOXFIQFCBMR-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(C)(C)C1 614198673 347068438 /nfs/dbraw/zinc/06/84/38/347068438.db2.gz MTMBFUPCUJGWFT-JTQLQIEISA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCCNC(=O)[C@@H](O)C=C 614209788 347068449 /nfs/dbraw/zinc/06/84/49/347068449.db2.gz LPAUOXFIQFCBMR-QMMMGPOBSA-N 0 0 169.224 0.616 20 30 ACEDRN C=CCCCNC(=O)C[C@H]1CC(=O)N1 614209580 347068516 /nfs/dbraw/zinc/06/85/16/347068516.db2.gz KEBIMLMBPNKWGO-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(C)(COC)C1 614206996 347068606 /nfs/dbraw/zinc/06/86/06/347068606.db2.gz FUALGFBTSDEETI-MRVPVSSYSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(C)(C)C1 614198645 347068622 /nfs/dbraw/zinc/06/86/22/347068622.db2.gz MLYXVOPGCRCJLK-ZETCQYMHSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(C)(C)C1 614198674 347068734 /nfs/dbraw/zinc/06/87/34/347068734.db2.gz MTMBFUPCUJGWFT-SNVBAGLBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCCNC(=O)[C@H]1CCNC1=O 614209022 347068787 /nfs/dbraw/zinc/06/87/87/347068787.db2.gz DYEPSACOMNUKAF-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(C)(C)C1 614198643 347068803 /nfs/dbraw/zinc/06/88/03/347068803.db2.gz MLYXVOPGCRCJLK-SSDOTTSWSA-N 0 0 169.224 0.402 20 30 ACEDRN C=CCCCNC(=O)[C@@H](O)C1CC1 614209166 347068822 /nfs/dbraw/zinc/06/88/22/347068822.db2.gz FLRQJEJYONCNLG-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCCNC(=O)[C@@H]1CCNC1=O 614209023 347068875 /nfs/dbraw/zinc/06/88/75/347068875.db2.gz DYEPSACOMNUKAF-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCCNC(=O)C[C@@H]1CC(=O)N1 614209579 347068888 /nfs/dbraw/zinc/06/88/88/347068888.db2.gz KEBIMLMBPNKWGO-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC1(C)CC1 614234725 347069447 /nfs/dbraw/zinc/06/94/47/347069447.db2.gz VHEZQRUPPQFEET-QMMMGPOBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC1(C)CC1 614234724 347069483 /nfs/dbraw/zinc/06/94/83/347069483.db2.gz VHEZQRUPPQFEET-MRVPVSSYSA-N 0 0 183.251 0.840 20 30 ACEDRN CC#CCCNC(=O)NC[C@@H](C)C#N 614269896 347069870 /nfs/dbraw/zinc/06/98/70/347069870.db2.gz LPMKPGRGHFZISZ-VIFPVBQESA-N 0 0 193.250 0.859 20 30 ACEDRN CCN(CCC#N)C(=O)C(C)(C)CO 614364189 347070514 /nfs/dbraw/zinc/07/05/14/347070514.db2.gz SEWSPYYNCRHKPN-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCF 614375234 347070578 /nfs/dbraw/zinc/07/05/78/347070578.db2.gz WSRLIZDUEVBJLY-ZETCQYMHSA-N 0 0 161.176 0.009 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCF 614375232 347070595 /nfs/dbraw/zinc/07/05/95/347070595.db2.gz WSRLIZDUEVBJLY-SSDOTTSWSA-N 0 0 161.176 0.009 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCCC(N)=O 614366222 347070673 /nfs/dbraw/zinc/07/06/73/347070673.db2.gz REOIGUIHQYODOH-ZETCQYMHSA-N 0 0 197.238 0.060 20 30 ACEDRN Cc1cnccc1CC(=O)NCC#N 614366215 347070761 /nfs/dbraw/zinc/07/07/61/347070761.db2.gz QDNZKVYPNQJPBB-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN CN(CCC#N)C(=O)CCCC(N)=O 614365542 347070816 /nfs/dbraw/zinc/07/08/16/347070816.db2.gz ULNNKZDGYXFSKG-UHFFFAOYSA-N 0 0 197.238 0.014 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCCC(N)=O 614366221 347070881 /nfs/dbraw/zinc/07/08/81/347070881.db2.gz REOIGUIHQYODOH-SSDOTTSWSA-N 0 0 197.238 0.060 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1CC 614378566 347071230 /nfs/dbraw/zinc/07/12/30/347071230.db2.gz FGVLXCCKOYXNIJ-PRJMDXOYSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H]1C[C@H]1CC 614378873 347071237 /nfs/dbraw/zinc/07/12/37/347071237.db2.gz BAGHZYBWNOYESV-NQMVMOMDSA-N 0 0 183.251 0.838 20 30 ACEDRN N#CCCN1CC[C@H](n2cncn2)C1 614419092 347071334 /nfs/dbraw/zinc/07/13/34/347071334.db2.gz IZYJWNIGECLLDQ-VIFPVBQESA-N 0 0 191.238 0.439 20 30 ACEDRN C=CC[C@H](CC)NC(=O)[C@H]1CC(=O)N1 614396718 347071343 /nfs/dbraw/zinc/07/13/43/347071343.db2.gz QAXWVRLDZZTTJD-JGVFFNPUSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)[C@@H]1CC(=O)N1 614396719 347071360 /nfs/dbraw/zinc/07/13/60/347071360.db2.gz QAXWVRLDZZTTJD-SFYZADRCSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CCOCC(=O)N1COCC1(C)C 614429023 347071382 /nfs/dbraw/zinc/07/13/82/347071382.db2.gz VWCVYCBUJMMORZ-UHFFFAOYSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)[C@H]1CC(=O)N1 614396717 347071407 /nfs/dbraw/zinc/07/14/07/347071407.db2.gz QAXWVRLDZZTTJD-HTQZYQBOSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1C[C@H]1CC 614378864 347071426 /nfs/dbraw/zinc/07/14/26/347071426.db2.gz BAGHZYBWNOYESV-MRTMQBJTSA-N 0 0 183.251 0.838 20 30 ACEDRN N#CCCN1CC[C@@H](n2cncn2)C1 614419085 347071437 /nfs/dbraw/zinc/07/14/37/347071437.db2.gz IZYJWNIGECLLDQ-SECBINFHSA-N 0 0 191.238 0.439 20 30 ACEDRN C=CC[C@H](CC)NC(=O)[C@@H]1CC(=O)N1 614396720 347071473 /nfs/dbraw/zinc/07/14/73/347071473.db2.gz QAXWVRLDZZTTJD-YUMQZZPRSA-N 0 0 196.250 0.346 20 30 ACEDRN C=CCNC(=O)CCc1cnn(C)c1 614471369 347071897 /nfs/dbraw/zinc/07/18/97/347071897.db2.gz QDOKJLXOAHNLEL-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN CO[C@@H](C)COc1cnc(C#N)nc1 614470572 347071933 /nfs/dbraw/zinc/07/19/33/347071933.db2.gz ZQIFEMOYKJFQMD-ZETCQYMHSA-N 0 0 193.206 0.762 20 30 ACEDRN CO[C@H](C)COc1cnc(C#N)nc1 614470568 347071980 /nfs/dbraw/zinc/07/19/80/347071980.db2.gz ZQIFEMOYKJFQMD-SSDOTTSWSA-N 0 0 193.206 0.762 20 30 ACEDRN C[C@@H]1C(=O)N(C)CCN1CCCC#N 614595626 347072507 /nfs/dbraw/zinc/07/25/07/347072507.db2.gz UJRFPLHPNPSFOE-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN C[C@H]1C(=O)N(C)CCN1CCCC#N 614595634 347072670 /nfs/dbraw/zinc/07/26/70/347072670.db2.gz UJRFPLHPNPSFOE-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCCOC1 614653884 347073030 /nfs/dbraw/zinc/07/30/30/347073030.db2.gz CYQHANVNECRFQY-VIFPVBQESA-N 0 0 185.223 0.130 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCC[C@@H]1CCO 614676165 347073059 /nfs/dbraw/zinc/07/30/59/347073059.db2.gz ADHDVVYPRNCGIM-RKDXNWHRSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(COC)CCC1 614607219 347073064 /nfs/dbraw/zinc/07/30/64/347073064.db2.gz MEAYULTVPDIVKV-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN N#CCC(=O)N[C@H]1CCC[C@@H]1CCO 614676162 347073100 /nfs/dbraw/zinc/07/31/00/347073100.db2.gz ADHDVVYPRNCGIM-BDAKNGLRSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@H]1CCCOC1 614697836 347073113 /nfs/dbraw/zinc/07/31/13/347073113.db2.gz VBDUWPCQXHOGNQ-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCCOC1 614653883 347073187 /nfs/dbraw/zinc/07/31/87/347073187.db2.gz CYQHANVNECRFQY-SECBINFHSA-N 0 0 185.223 0.130 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCC[C@H]1CCO 614676163 347073214 /nfs/dbraw/zinc/07/32/14/347073214.db2.gz ADHDVVYPRNCGIM-DTWKUNHWSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)N[C@H]1CCC[C@H]1CCO 614676164 347073254 /nfs/dbraw/zinc/07/32/54/347073254.db2.gz ADHDVVYPRNCGIM-IUCAKERBSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C(C)CNC(=O)C1(C(=O)OC)CC1 614637278 347073273 /nfs/dbraw/zinc/07/32/73/347073273.db2.gz AQSXZBJGZUSRMR-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@H]1CCCOC1 614697835 347073291 /nfs/dbraw/zinc/07/32/91/347073291.db2.gz VBDUWPCQXHOGNQ-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)[C@@H]1CCCOC1 614697837 347073307 /nfs/dbraw/zinc/07/33/07/347073307.db2.gz VBDUWPCQXHOGNQ-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)[C@@H]1CCCOC1 614697834 347073342 /nfs/dbraw/zinc/07/33/42/347073342.db2.gz VBDUWPCQXHOGNQ-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(COC)CCC1 614607220 347073345 /nfs/dbraw/zinc/07/33/45/347073345.db2.gz MEAYULTVPDIVKV-QMMMGPOBSA-N 0 0 199.250 0.219 20 30 ACEDRN COCCn1c(C)nc(C#N)c1C#N 614676541 347073380 /nfs/dbraw/zinc/07/33/80/347073380.db2.gz ZWGCPPCYDFZEEW-UHFFFAOYSA-N 0 0 190.206 0.581 20 30 ACEDRN CC(C)(O)CN(C(=O)CC#N)C1CC1 614661521 347073447 /nfs/dbraw/zinc/07/34/47/347073447.db2.gz QTXUHDAKUFHWHI-UHFFFAOYSA-N 0 0 196.250 0.662 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CCCCN1 614734600 347073772 /nfs/dbraw/zinc/07/37/72/347073772.db2.gz DXALDWCJIBVVJL-JTQLQIEISA-N 0 0 198.266 0.441 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CCCCN1 614734601 347073781 /nfs/dbraw/zinc/07/37/81/347073781.db2.gz DXALDWCJIBVVJL-SNVBAGLBSA-N 0 0 198.266 0.441 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)CF 614883846 347075153 /nfs/dbraw/zinc/07/51/53/347075153.db2.gz AUSWCDVWYJXWBG-WDSKDSINSA-N 0 0 161.176 0.008 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C[C@@H](C)OC 614795361 347074358 /nfs/dbraw/zinc/07/43/58/347074358.db2.gz BMURIWBDYJPXBD-HTQZYQBOSA-N 0 0 187.239 0.027 20 30 ACEDRN C=CCOCC(=O)N(C)C1(CO)CC1 614769659 347074404 /nfs/dbraw/zinc/07/44/04/347074404.db2.gz NGNFIBDAQAFAMX-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C[C@H](C)OC 614795367 347074487 /nfs/dbraw/zinc/07/44/87/347074487.db2.gz BMURIWBDYJPXBD-JGVFFNPUSA-N 0 0 187.239 0.027 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCCCN1 614739406 347074579 /nfs/dbraw/zinc/07/45/79/347074579.db2.gz LVDJRPIXPJTLDW-SECBINFHSA-N 0 0 184.239 0.050 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C[C@@H](C)OC 614795368 347074588 /nfs/dbraw/zinc/07/45/88/347074588.db2.gz BMURIWBDYJPXBD-SFYZADRCSA-N 0 0 187.239 0.027 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCCCN1 614739407 347074602 /nfs/dbraw/zinc/07/46/02/347074602.db2.gz LVDJRPIXPJTLDW-VIFPVBQESA-N 0 0 184.239 0.050 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C[C@H](C)OC 614795369 347074660 /nfs/dbraw/zinc/07/46/60/347074660.db2.gz BMURIWBDYJPXBD-YUMQZZPRSA-N 0 0 187.239 0.027 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)C(F)(F)F 614894445 347075030 /nfs/dbraw/zinc/07/50/30/347075030.db2.gz CIWNOVGYNHRDGG-CRCLSJGQSA-N 0 0 197.156 0.600 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](C)CF 614886184 347075095 /nfs/dbraw/zinc/07/50/95/347075095.db2.gz NXMJVUMERYKBMX-SVRRBLITSA-N 0 0 175.203 0.398 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)CF 614883839 347075192 /nfs/dbraw/zinc/07/51/92/347075192.db2.gz AUSWCDVWYJXWBG-NTSWFWBYSA-N 0 0 161.176 0.008 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](C)CF 614886182 347075213 /nfs/dbraw/zinc/07/52/13/347075213.db2.gz NXMJVUMERYKBMX-HTRCEHHLSA-N 0 0 175.203 0.398 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)CF 614883844 347075249 /nfs/dbraw/zinc/07/52/49/347075249.db2.gz AUSWCDVWYJXWBG-RITPCOANSA-N 0 0 161.176 0.008 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)C(F)(F)F 614894449 347075261 /nfs/dbraw/zinc/07/52/61/347075261.db2.gz CIWNOVGYNHRDGG-UHNVWZDZSA-N 0 0 197.156 0.600 20 30 ACEDRN COC1CCC(C(=O)NCC#N)CC1 614818113 347075267 /nfs/dbraw/zinc/07/52/67/347075267.db2.gz OMTLNXGUOFCHQM-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN COCCCOc1cnc(C#N)nc1 614806074 347075276 /nfs/dbraw/zinc/07/52/76/347075276.db2.gz MPBKDKYNYPPOOW-UHFFFAOYSA-N 0 0 193.206 0.764 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C)CF 614886183 347075280 /nfs/dbraw/zinc/07/52/80/347075280.db2.gz NXMJVUMERYKBMX-POYBYMJQSA-N 0 0 175.203 0.398 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)C(F)(F)F 614894448 347075379 /nfs/dbraw/zinc/07/53/79/347075379.db2.gz CIWNOVGYNHRDGG-RFZPGFLSSA-N 0 0 197.156 0.600 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)CF 614883841 347075408 /nfs/dbraw/zinc/07/54/08/347075408.db2.gz AUSWCDVWYJXWBG-PHDIDXHHSA-N 0 0 161.176 0.008 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)C(F)(F)F 614894450 347075420 /nfs/dbraw/zinc/07/54/20/347075420.db2.gz CIWNOVGYNHRDGG-WHFBIAKZSA-N 0 0 197.156 0.600 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C)CF 614886185 347075468 /nfs/dbraw/zinc/07/54/68/347075468.db2.gz NXMJVUMERYKBMX-XPUUQOCRSA-N 0 0 175.203 0.398 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H](CC)OC 615053157 347075687 /nfs/dbraw/zinc/07/56/87/347075687.db2.gz BICIOEFLYVDUEL-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H](CC)OC 615053155 347075706 /nfs/dbraw/zinc/07/57/06/347075706.db2.gz BICIOEFLYVDUEL-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)[C@@H](C)OC 615047355 347075763 /nfs/dbraw/zinc/07/57/63/347075763.db2.gz GIMQWSDLMMGSCZ-BWZBUEFSSA-N 0 0 187.239 0.073 20 30 ACEDRN C=CCN1CCC[C@H](O)[C@H]1C(=O)OC 614919275 347075788 /nfs/dbraw/zinc/07/57/88/347075788.db2.gz MMSUZUZCWYNESX-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)[C@H](C)OC 615047373 347075904 /nfs/dbraw/zinc/07/59/04/347075904.db2.gz GIMQWSDLMMGSCZ-CSMHCCOUSA-N 0 0 187.239 0.073 20 30 ACEDRN COCCO[C@H]1CCN(CCC#N)C1 614924021 347075909 /nfs/dbraw/zinc/07/59/09/347075909.db2.gz YZSUCMDHSCFHMY-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H](CC)OC 615053158 347075984 /nfs/dbraw/zinc/07/59/84/347075984.db2.gz BICIOEFLYVDUEL-YUMQZZPRSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)[C@@H](C)OC 615047377 347076013 /nfs/dbraw/zinc/07/60/13/347076013.db2.gz GIMQWSDLMMGSCZ-PRJMDXOYSA-N 0 0 187.239 0.073 20 30 ACEDRN C=CCN1CCC[C@@H](O)[C@@H]1C(=O)OC 614919276 347076048 /nfs/dbraw/zinc/07/60/48/347076048.db2.gz MMSUZUZCWYNESX-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H](CC)OC 615053156 347076099 /nfs/dbraw/zinc/07/60/99/347076099.db2.gz BICIOEFLYVDUEL-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)[C@H](C)OC 615047374 347076160 /nfs/dbraw/zinc/07/61/60/347076160.db2.gz GIMQWSDLMMGSCZ-GJMOJQLCSA-N 0 0 187.239 0.073 20 30 ACEDRN C=CCN1CCC[C@H](O)[C@@H]1C(=O)OC 614919274 347076165 /nfs/dbraw/zinc/07/61/65/347076165.db2.gz MMSUZUZCWYNESX-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN COCCO[C@@H]1CCN(CCC#N)C1 614924025 347076267 /nfs/dbraw/zinc/07/62/67/347076267.db2.gz YZSUCMDHSCFHMY-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN C=CCN1CCC[C@@H](O)[C@H]1C(=O)OC 614919273 347076284 /nfs/dbraw/zinc/07/62/84/347076284.db2.gz MMSUZUZCWYNESX-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC(C)(CC)C1 615109283 347076612 /nfs/dbraw/zinc/07/66/12/347076612.db2.gz VSEFUWWVXSQBKW-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC(C)(CC)C1 615109285 347076736 /nfs/dbraw/zinc/07/67/36/347076736.db2.gz VSEFUWWVXSQBKW-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1occc1C 615184885 347077260 /nfs/dbraw/zinc/07/72/60/347077260.db2.gz NTQBOWOVKLFXNI-QMMMGPOBSA-N 0 0 195.218 0.751 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NC2(C#N)CC2)CO1 615201962 347077295 /nfs/dbraw/zinc/07/72/95/347077295.db2.gz XGGKWUBRXQVRBE-JGVFFNPUSA-N 0 0 194.234 0.584 20 30 ACEDRN C=C[C@@](C)(CCOC)C(=O)NCC#N 615129253 347077357 /nfs/dbraw/zinc/07/73/57/347077357.db2.gz NDSRCUJZJUMQES-JTQLQIEISA-N 0 0 196.250 0.855 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1occc1C 615184872 347077374 /nfs/dbraw/zinc/07/73/74/347077374.db2.gz NTQBOWOVKLFXNI-MRVPVSSYSA-N 0 0 195.218 0.751 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CO[C@H](C)C1 615208565 347077413 /nfs/dbraw/zinc/07/74/13/347077413.db2.gz CDBJDZWXOOONNA-VGMNWLOBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NC2(C#N)CC2)CO1 615201961 347077429 /nfs/dbraw/zinc/07/74/29/347077429.db2.gz XGGKWUBRXQVRBE-HTQZYQBOSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NC2(C#N)CC2)CO1 615201964 347077434 /nfs/dbraw/zinc/07/74/34/347077434.db2.gz XGGKWUBRXQVRBE-YUMQZZPRSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NC2(C#N)CC2)CO1 615201963 347077451 /nfs/dbraw/zinc/07/74/51/347077451.db2.gz XGGKWUBRXQVRBE-SFYZADRCSA-N 0 0 194.234 0.584 20 30 ACEDRN C=C[C@](C)(CCOC)C(=O)NCC#N 615129255 347077453 /nfs/dbraw/zinc/07/74/53/347077453.db2.gz NDSRCUJZJUMQES-SNVBAGLBSA-N 0 0 196.250 0.855 20 30 ACEDRN COC[C@@H]1CN(CCC#N)C[C@H](C)O1 615236088 347077904 /nfs/dbraw/zinc/07/79/04/347077904.db2.gz KHDXTITYBHBFFV-UWVGGRQHSA-N 0 0 198.266 0.636 20 30 ACEDRN COC[C@@H]1CN(CCC#N)C[C@@H](C)O1 615236091 347077962 /nfs/dbraw/zinc/07/79/62/347077962.db2.gz KHDXTITYBHBFFV-ZJUUUORDSA-N 0 0 198.266 0.636 20 30 ACEDRN COC[C@H]1CN(CCC#N)C[C@H](C)O1 615236090 347078015 /nfs/dbraw/zinc/07/80/15/347078015.db2.gz KHDXTITYBHBFFV-VHSXEESVSA-N 0 0 198.266 0.636 20 30 ACEDRN COC[C@H]1CN(CCC#N)C[C@@H](C)O1 615236081 347078027 /nfs/dbraw/zinc/07/80/27/347078027.db2.gz KHDXTITYBHBFFV-NXEZZACHSA-N 0 0 198.266 0.636 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(C)(F)F 615356330 347078483 /nfs/dbraw/zinc/07/84/83/347078483.db2.gz IOFZBVAHCWAZGK-YFKPBYRVSA-N 0 0 179.166 0.305 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C(C)C)CC1 615358454 347078520 /nfs/dbraw/zinc/07/85/20/347078520.db2.gz KQNQHBLRZOBYSY-QMMMGPOBSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCNC(=O)NC[C@H]1CCCOC1 615375212 347079472 /nfs/dbraw/zinc/07/94/72/347079472.db2.gz ZRGMDFMSRPEFDJ-SECBINFHSA-N 0 0 198.266 0.898 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C(C)C)CC1 615358453 347078593 /nfs/dbraw/zinc/07/85/93/347078593.db2.gz KQNQHBLRZOBYSY-MRVPVSSYSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(C)(F)F 615357011 347078621 /nfs/dbraw/zinc/07/86/21/347078621.db2.gz PILDWRLRJYCYKI-ZETCQYMHSA-N 0 0 193.193 0.695 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(C)(F)F 615357003 347078672 /nfs/dbraw/zinc/07/86/72/347078672.db2.gz PILDWRLRJYCYKI-SSDOTTSWSA-N 0 0 193.193 0.695 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](COC)OC 615407866 347079071 /nfs/dbraw/zinc/07/90/71/347079071.db2.gz ZVADZNNJTWRDDI-VIFPVBQESA-N 0 0 199.250 0.130 20 30 ACEDRN C=CCNC(=O)NC[C@@H]1CCCOC1 615375215 347079108 /nfs/dbraw/zinc/07/91/08/347079108.db2.gz ZRGMDFMSRPEFDJ-VIFPVBQESA-N 0 0 198.266 0.898 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(C)CC#CC 615406122 347079114 /nfs/dbraw/zinc/07/91/14/347079114.db2.gz CXDYICZXDDYKLA-JTQLQIEISA-N 0 0 181.235 0.405 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC#CC 615406498 347079123 /nfs/dbraw/zinc/07/91/23/347079123.db2.gz JMCHUOLYOCCWCG-MRVPVSSYSA-N 0 0 167.208 0.015 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCO[C@@H](C)C1 615363955 347079171 /nfs/dbraw/zinc/07/91/71/347079171.db2.gz UNLDEZCNRJMWMR-WCBMZHEXSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCO[C@H](C)C1 615363954 347079183 /nfs/dbraw/zinc/07/91/83/347079183.db2.gz UNLDEZCNRJMWMR-SCZZXKLOSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCO[C@@H](C)C1 615363956 347079208 /nfs/dbraw/zinc/07/92/08/347079208.db2.gz UNLDEZCNRJMWMR-WPRPVWTQSA-N 0 0 199.250 0.171 20 30 ACEDRN CC#CCN(C)C(=O)c1ncc[nH]1 615406805 347079220 /nfs/dbraw/zinc/07/92/20/347079220.db2.gz MKXNDUVFHQWKEM-UHFFFAOYSA-N 0 0 177.207 0.505 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCO[C@H](C)C1 615363953 347079289 /nfs/dbraw/zinc/07/92/89/347079289.db2.gz UNLDEZCNRJMWMR-PSASIEDQSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H](OC)C1CC1 615365908 347079298 /nfs/dbraw/zinc/07/92/98/347079298.db2.gz YXEBHWFZIFWYPX-IUCAKERBSA-N 0 0 199.250 0.075 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](O)C1CC1 615407668 347079308 /nfs/dbraw/zinc/07/93/08/347079308.db2.gz XIIGZNAUTKMLOS-SECBINFHSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](O)C1CC1 615407669 347079347 /nfs/dbraw/zinc/07/93/47/347079347.db2.gz XIIGZNAUTKMLOS-VIFPVBQESA-N 0 0 181.235 0.239 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H](OC)C1CC1 615365906 347079405 /nfs/dbraw/zinc/07/94/05/347079405.db2.gz YXEBHWFZIFWYPX-BDAKNGLRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC#CC 615406499 347079450 /nfs/dbraw/zinc/07/94/50/347079450.db2.gz JMCHUOLYOCCWCG-QMMMGPOBSA-N 0 0 167.208 0.015 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(OCC)C1 615408887 347079483 /nfs/dbraw/zinc/07/94/83/347079483.db2.gz HHEPXOHETRRWGL-SNVBAGLBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H](OC)C1CC1 615365909 347079497 /nfs/dbraw/zinc/07/94/97/347079497.db2.gz YXEBHWFZIFWYPX-RKDXNWHRSA-N 0 0 199.250 0.075 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](COC)OC 615407864 347079510 /nfs/dbraw/zinc/07/95/10/347079510.db2.gz ZVADZNNJTWRDDI-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H](OC)C1CC1 615365907 347079551 /nfs/dbraw/zinc/07/95/51/347079551.db2.gz YXEBHWFZIFWYPX-DTWKUNHWSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(OCC)C1 615408886 347079553 /nfs/dbraw/zinc/07/95/53/347079553.db2.gz HHEPXOHETRRWGL-JTQLQIEISA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(C)CC#CC 615406123 347079570 /nfs/dbraw/zinc/07/95/70/347079570.db2.gz CXDYICZXDDYKLA-SNVBAGLBSA-N 0 0 181.235 0.405 20 30 ACEDRN CCOCn1c(C)nc(C#N)c1C#N 615438936 347079762 /nfs/dbraw/zinc/07/97/62/347079762.db2.gz PUHGOWGMLZDUQS-UHFFFAOYSA-N 0 0 190.206 0.929 20 30 ACEDRN C=C[C@](C)(CC)C(=O)NCC(=O)OC 615423296 347079834 /nfs/dbraw/zinc/07/98/34/347079834.db2.gz RUAFJHNEFNTVDN-SNVBAGLBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)NCC(=O)OC 615423294 347079866 /nfs/dbraw/zinc/07/98/66/347079866.db2.gz RUAFJHNEFNTVDN-JTQLQIEISA-N 0 0 199.250 0.878 20 30 ACEDRN Cc1nc(C#N)c(C#N)n1CCCO 615442003 347080028 /nfs/dbraw/zinc/08/00/28/347080028.db2.gz WCBAHDLSWVKQJI-UHFFFAOYSA-N 0 0 190.206 0.317 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC(C)(F)F 615457754 347080086 /nfs/dbraw/zinc/08/00/86/347080086.db2.gz CENBODKJTAOQBO-ZCFIWIBFSA-N 0 0 193.193 0.695 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC(C)(F)F 615457753 347080169 /nfs/dbraw/zinc/08/01/69/347080169.db2.gz CENBODKJTAOQBO-LURJTMIESA-N 0 0 193.193 0.695 20 30 ACEDRN N#Cc1nccnc1N1CCCCO1 615500207 347080480 /nfs/dbraw/zinc/08/04/80/347080480.db2.gz BAUIZKVSNPLECW-UHFFFAOYSA-N 0 0 190.206 0.880 20 30 ACEDRN C=CC(C)(C)C(=O)N1CCOCCN1 615504219 347080517 /nfs/dbraw/zinc/08/05/17/347080517.db2.gz REHKPSKCUHOTTB-UHFFFAOYSA-N 0 0 198.266 0.562 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](CC)C(F)F 615462337 347080539 /nfs/dbraw/zinc/08/05/39/347080539.db2.gz WIMQZJZAAHBHRO-NTSWFWBYSA-N 0 0 193.193 0.693 20 30 ACEDRN N#Cc1ccc(N2CCCCO2)nn1 615500220 347080571 /nfs/dbraw/zinc/08/05/71/347080571.db2.gz IATPDBYGJXGLGA-UHFFFAOYSA-N 0 0 190.206 0.880 20 30 ACEDRN C=CCCC(=O)N1CCOCCN1 615490194 347080614 /nfs/dbraw/zinc/08/06/14/347080614.db2.gz QBCYDVZVQDFHOL-UHFFFAOYSA-N 0 0 184.239 0.316 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](CC)C(F)F 615462338 347080624 /nfs/dbraw/zinc/08/06/24/347080624.db2.gz WIMQZJZAAHBHRO-PHDIDXHHSA-N 0 0 193.193 0.693 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](CC)C(F)F 615462344 347080717 /nfs/dbraw/zinc/08/07/17/347080717.db2.gz WIMQZJZAAHBHRO-RITPCOANSA-N 0 0 193.193 0.693 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](CC)C(F)F 615462345 347080792 /nfs/dbraw/zinc/08/07/92/347080792.db2.gz WIMQZJZAAHBHRO-WDSKDSINSA-N 0 0 193.193 0.693 20 30 ACEDRN N#C[C@]1(F)CCN(c2cnccn2)C1 615530517 347081262 /nfs/dbraw/zinc/08/12/62/347081262.db2.gz IRNOIATTXDGURK-SECBINFHSA-N 0 0 192.197 0.919 20 30 ACEDRN N#C[C@]1(F)CCN(C(=O)NC2CC2)C1 615521196 347081289 /nfs/dbraw/zinc/08/12/89/347081289.db2.gz ONFSAWAYGWWOTO-SECBINFHSA-N 0 0 197.213 0.796 20 30 ACEDRN N#C[C@@]1(F)CCN(C(=O)NC2CC2)C1 615521197 347081305 /nfs/dbraw/zinc/08/13/05/347081305.db2.gz ONFSAWAYGWWOTO-VIFPVBQESA-N 0 0 197.213 0.796 20 30 ACEDRN N#C[C@@]1(F)CCN(c2ncccn2)C1 615532594 347081310 /nfs/dbraw/zinc/08/13/10/347081310.db2.gz YBNGFQIESFCZSS-VIFPVBQESA-N 0 0 192.197 0.919 20 30 ACEDRN CC(=O)[C@H]1CCCCN1C(=O)CC#N 615517681 347081322 /nfs/dbraw/zinc/08/13/22/347081322.db2.gz MFGKVDFJPLUIND-SECBINFHSA-N 0 0 194.234 0.870 20 30 ACEDRN N#C[C@]1(F)CCN(c2ncccn2)C1 615532592 347081341 /nfs/dbraw/zinc/08/13/41/347081341.db2.gz YBNGFQIESFCZSS-SECBINFHSA-N 0 0 192.197 0.919 20 30 ACEDRN C=CCNC(=O)N1CC[C@](F)(C#N)C1 615520958 347081357 /nfs/dbraw/zinc/08/13/57/347081357.db2.gz BWWZVAFYLHQODN-VIFPVBQESA-N 0 0 197.213 0.820 20 30 ACEDRN CC(=O)[C@@H]1CCCCN1C(=O)CC#N 615575592 347081367 /nfs/dbraw/zinc/08/13/67/347081367.db2.gz MFGKVDFJPLUIND-VIFPVBQESA-N 0 0 194.234 0.870 20 30 ACEDRN C=CCNC(=O)N1CC[C@@](F)(C#N)C1 615520957 347081378 /nfs/dbraw/zinc/08/13/78/347081378.db2.gz BWWZVAFYLHQODN-SECBINFHSA-N 0 0 197.213 0.820 20 30 ACEDRN CNC(=O)CCN1CC[C@@](F)(C#N)C1 615641215 347081735 /nfs/dbraw/zinc/08/17/35/347081735.db2.gz YXNBEMVZGVHQSX-SECBINFHSA-N 0 0 199.229 0.060 20 30 ACEDRN CNC(=O)CCN1CC[C@](F)(C#N)C1 615641217 347081742 /nfs/dbraw/zinc/08/17/42/347081742.db2.gz YXNBEMVZGVHQSX-VIFPVBQESA-N 0 0 199.229 0.060 20 30 ACEDRN CC1(CN2CC[C@@](F)(C#N)C2)COC1 615638594 347081791 /nfs/dbraw/zinc/08/17/91/347081791.db2.gz IAZIEVWBOGKTNY-SNVBAGLBSA-N 0 0 198.241 0.960 20 30 ACEDRN CC1(CN2CC[C@](F)(C#N)C2)COC1 615638575 347081830 /nfs/dbraw/zinc/08/18/30/347081830.db2.gz IAZIEVWBOGKTNY-JTQLQIEISA-N 0 0 198.241 0.960 20 30 ACEDRN CN(C)C(=O)CN1CC[C@](F)(C#N)C1 615638747 347081850 /nfs/dbraw/zinc/08/18/50/347081850.db2.gz IHPZKXDACUVJMJ-VIFPVBQESA-N 0 0 199.229 0.012 20 30 ACEDRN CN(C)C(=O)CN1CC[C@@](F)(C#N)C1 615638745 347081869 /nfs/dbraw/zinc/08/18/69/347081869.db2.gz IHPZKXDACUVJMJ-SECBINFHSA-N 0 0 199.229 0.012 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(CC)CC1 615678004 347082254 /nfs/dbraw/zinc/08/22/54/347082254.db2.gz XNKKQAFBHDSKLO-ZETCQYMHSA-N 0 0 169.224 0.592 20 30 ACEDRN N#C[C@@]1(F)CCN(Cc2cn[nH]c2)C1 615650892 347082377 /nfs/dbraw/zinc/08/23/77/347082377.db2.gz NLOIUWZGFUSTGG-VIFPVBQESA-N 0 0 194.213 0.847 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(CC)CC1 615678001 347082492 /nfs/dbraw/zinc/08/24/92/347082492.db2.gz XNKKQAFBHDSKLO-SSDOTTSWSA-N 0 0 169.224 0.592 20 30 ACEDRN N#C[C@@]1(F)CCN(Cc2cc[nH]n2)C1 615652084 347082531 /nfs/dbraw/zinc/08/25/31/347082531.db2.gz WXGBMZUZNCCZQS-VIFPVBQESA-N 0 0 194.213 0.847 20 30 ACEDRN N#C[C@]1(F)CCN(Cc2cn[nH]c2)C1 615650889 347082590 /nfs/dbraw/zinc/08/25/90/347082590.db2.gz NLOIUWZGFUSTGG-SECBINFHSA-N 0 0 194.213 0.847 20 30 ACEDRN C=CCCN(C)C(=O)CCC(=O)OC 615660233 347082601 /nfs/dbraw/zinc/08/26/01/347082601.db2.gz PWYDPPROGRFBFQ-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN N#C[C@]1(F)CCN(Cc2cc[nH]n2)C1 615652083 347082672 /nfs/dbraw/zinc/08/26/72/347082672.db2.gz WXGBMZUZNCCZQS-SECBINFHSA-N 0 0 194.213 0.847 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](C)C1CC1 615704007 347082833 /nfs/dbraw/zinc/08/28/33/347082833.db2.gz VUWLVGSMHIGODW-XCBNKYQSSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@H]1CCCO1 615692923 347082844 /nfs/dbraw/zinc/08/28/44/347082844.db2.gz KEOKHONLHRZBHD-PSASIEDQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](C)C1CC1 615704005 347082871 /nfs/dbraw/zinc/08/28/71/347082871.db2.gz VUWLVGSMHIGODW-GMSGAONNSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)C1CC1 615705213 347082877 /nfs/dbraw/zinc/08/28/77/347082877.db2.gz PAZOSDUWOJNWPP-XPUUQOCRSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C)C1CC1 615705882 347082899 /nfs/dbraw/zinc/08/28/99/347082899.db2.gz VUWLVGSMHIGODW-XVKPBYJWSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)C1CC1 615696944 347082901 /nfs/dbraw/zinc/08/29/01/347082901.db2.gz PAZOSDUWOJNWPP-HTRCEHHLSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@H]1CCCO1 615692924 347082906 /nfs/dbraw/zinc/08/29/06/347082906.db2.gz KEOKHONLHRZBHD-SCZZXKLOSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@H](O)C(=O)NC/C=C\CC 615733392 347082969 /nfs/dbraw/zinc/08/29/69/347082969.db2.gz JOBYHUNJRNRBEL-RPSMYOMKSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)C1CC1 615696945 347083126 /nfs/dbraw/zinc/08/31/26/347083126.db2.gz PAZOSDUWOJNWPP-SVRRBLITSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)C1CC1 615705210 347083156 /nfs/dbraw/zinc/08/31/56/347083156.db2.gz PAZOSDUWOJNWPP-POYBYMJQSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@H](O)C(=O)NC/C=C\CC 615733393 347083166 /nfs/dbraw/zinc/08/31/66/347083166.db2.gz JOBYHUNJRNRBEL-SLGIHZDVSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@@H](O)C(=O)NC/C=C/CC 615733391 347083189 /nfs/dbraw/zinc/08/31/89/347083189.db2.gz JOBYHUNJRNRBEL-HQZHTGGTSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C)C1CC1 615705881 347083228 /nfs/dbraw/zinc/08/32/28/347083228.db2.gz VUWLVGSMHIGODW-OIBJUYFYSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)NC/C=C/CC 615733390 347083235 /nfs/dbraw/zinc/08/32/35/347083235.db2.gz JOBYHUNJRNRBEL-GJIOHYHPSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC[C@H](F)C1 615744738 347083630 /nfs/dbraw/zinc/08/36/30/347083630.db2.gz YKUKUPZSPXFGNP-IONNQARKSA-N 0 0 187.214 0.494 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@H](F)C1 615744737 347083764 /nfs/dbraw/zinc/08/37/64/347083764.db2.gz YKUKUPZSPXFGNP-CBAPKCEASA-N 0 0 187.214 0.494 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@@H](F)C1 615747874 347083810 /nfs/dbraw/zinc/08/38/10/347083810.db2.gz YKUKUPZSPXFGNP-APPZFPTMSA-N 0 0 187.214 0.494 20 30 ACEDRN C=CCCC(=O)N1CCOC1 615758730 347085001 /nfs/dbraw/zinc/08/50/01/347085001.db2.gz UBRFSNQNPULRBF-UHFFFAOYSA-N 0 0 155.197 0.769 20 30 ACEDRN C=CCCO[C@H](C)C(=O)N1CCOC1 615759457 347085024 /nfs/dbraw/zinc/08/50/24/347085024.db2.gz RGLVJHZOMMQKJS-SECBINFHSA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)N1CCOC1 615759458 347085141 /nfs/dbraw/zinc/08/51/41/347085141.db2.gz RGLVJHZOMMQKJS-VIFPVBQESA-N 0 0 199.250 0.784 20 30 ACEDRN C=CCOCC(=O)N1CCOC1 615758960 347085169 /nfs/dbraw/zinc/08/51/69/347085169.db2.gz XJLIMTICJFLTLA-UHFFFAOYSA-N 0 0 171.196 0.005 20 30 ACEDRN C=CCOCCCC(=O)N1CCOC1 615758820 347085234 /nfs/dbraw/zinc/08/52/34/347085234.db2.gz UKTVWIQDOJBKQU-UHFFFAOYSA-N 0 0 199.250 0.786 20 30 ACEDRN CC#CCCCC(=O)N1CCOC1 615763633 347086434 /nfs/dbraw/zinc/08/64/34/347086434.db2.gz NBVFJEUKMUJUBO-UHFFFAOYSA-N 0 0 181.235 0.996 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)N1CCOC1 615765372 347087216 /nfs/dbraw/zinc/08/72/16/347087216.db2.gz VSUFFHUCWMKYHO-BDAKNGLRSA-N 0 0 197.234 0.394 20 30 ACEDRN C=C(C)CCNC(=O)C[C@@H]1CC(=O)N1 615824659 347087685 /nfs/dbraw/zinc/08/76/85/347087685.db2.gz DPSZGCIVXWZPJK-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=C(C)CCNC(=O)[C@@H](O)C1CC1 615827693 347087702 /nfs/dbraw/zinc/08/77/02/347087702.db2.gz RTHCRUYYWMMDIC-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@](F)(C#N)C1 615825879 347087761 /nfs/dbraw/zinc/08/77/61/347087761.db2.gz VDMUAGNHPRYEMO-APPZFPTMSA-N 0 0 195.197 0.610 20 30 ACEDRN C=C(C)CCNC(=O)[C@H]1CCNC1=O 615827753 347087795 /nfs/dbraw/zinc/08/77/95/347087795.db2.gz XYTNOQRAPXNPND-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@](F)(C#N)C1 615825880 347087831 /nfs/dbraw/zinc/08/78/31/347087831.db2.gz VDMUAGNHPRYEMO-CBAPKCEASA-N 0 0 195.197 0.610 20 30 ACEDRN C=C(C)CCNC(=O)[C@@H]1CCNC1=O 615827754 347087839 /nfs/dbraw/zinc/08/78/39/347087839.db2.gz XYTNOQRAPXNPND-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC(=C)C 615825649 347087841 /nfs/dbraw/zinc/08/78/41/347087841.db2.gz GSFBPPHKROPBGN-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN C[C@@H](c1nnnn1C)N(C)CCC#N 615788926 347087852 /nfs/dbraw/zinc/08/78/52/347087852.db2.gz LEZCEZIXMZTQLV-ZETCQYMHSA-N 0 0 194.242 0.117 20 30 ACEDRN C=C(C)CCNC(=O)[C@H](O)C1CC1 615827692 347087867 /nfs/dbraw/zinc/08/78/67/347087867.db2.gz RTHCRUYYWMMDIC-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@H](c1nnnn1C)N(C)CCC#N 615788925 347087870 /nfs/dbraw/zinc/08/78/70/347087870.db2.gz LEZCEZIXMZTQLV-SSDOTTSWSA-N 0 0 194.242 0.117 20 30 ACEDRN C=CCCN(C)C(=O)CC(=O)OCC 615822552 347087898 /nfs/dbraw/zinc/08/78/98/347087898.db2.gz MJQMQKDVRPNVRM-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@](F)(C#N)C1 615825882 347087911 /nfs/dbraw/zinc/08/79/11/347087911.db2.gz VDMUAGNHPRYEMO-VXNVDRBHSA-N 0 0 195.197 0.610 20 30 ACEDRN C=C(C)CCNC(=O)C[C@H]1CC(=O)N1 615824663 347087966 /nfs/dbraw/zinc/08/79/66/347087966.db2.gz DPSZGCIVXWZPJK-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@@](F)(C#N)C1 615825881 347088016 /nfs/dbraw/zinc/08/80/16/347088016.db2.gz VDMUAGNHPRYEMO-IONNQARKSA-N 0 0 195.197 0.610 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC(=C)C 615825966 347088065 /nfs/dbraw/zinc/08/80/65/347088065.db2.gz GSFBPPHKROPBGN-QMMMGPOBSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1CCC[C@H]1OC 615848972 347088443 /nfs/dbraw/zinc/08/84/43/347088443.db2.gz CPDWVNVIWYIDAE-HRDYMLBCSA-N 0 0 199.250 0.217 20 30 ACEDRN C=CC(C)(C)CNC(=O)[C@H]1CC(=O)N1 615830645 347088447 /nfs/dbraw/zinc/08/84/47/347088447.db2.gz FAEUQOXWYXMFFI-SSDOTTSWSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1C[C@H]1CC 615832080 347088589 /nfs/dbraw/zinc/08/85/89/347088589.db2.gz LCISIUVRZQHANP-HRDYMLBCSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1CCC[C@H]1OC 615848976 347088614 /nfs/dbraw/zinc/08/86/14/347088614.db2.gz CPDWVNVIWYIDAE-IWSPIJDZSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(C)(C)C=C 615832370 347088717 /nfs/dbraw/zinc/08/87/17/347088717.db2.gz YCAQTMFQAJYAPM-QMMMGPOBSA-N 0 0 183.251 0.862 20 30 ACEDRN C=CC(C)(C)CNC(=O)[C@@H]1CC(=O)N1 615830646 347088724 /nfs/dbraw/zinc/08/87/24/347088724.db2.gz FAEUQOXWYXMFFI-ZETCQYMHSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1C[C@H]1CC 615832081 347088753 /nfs/dbraw/zinc/08/87/53/347088753.db2.gz LCISIUVRZQHANP-VGMNWLOBSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(C)(C)C=C 615832366 347088805 /nfs/dbraw/zinc/08/88/05/347088805.db2.gz YCAQTMFQAJYAPM-MRVPVSSYSA-N 0 0 183.251 0.862 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(CC)COC1 615974096 347089180 /nfs/dbraw/zinc/08/91/80/347089180.db2.gz YGJWIDZOWGJRAD-MRVPVSSYSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1C[C@H]1C(C)C 615954611 347089361 /nfs/dbraw/zinc/08/93/61/347089361.db2.gz QQUZEICNDIDWDX-LPEHRKFASA-N 0 0 197.278 0.942 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1C[C@H]1C(C)C 615954610 347089420 /nfs/dbraw/zinc/08/94/20/347089420.db2.gz QQUZEICNDIDWDX-GUBZILKMSA-N 0 0 197.278 0.942 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(CC)COC1 615974097 347089510 /nfs/dbraw/zinc/08/95/10/347089510.db2.gz YGJWIDZOWGJRAD-QMMMGPOBSA-N 0 0 199.250 0.076 20 30 ACEDRN C[C@@H](CCC#N)N(C)CC(=O)N(C)C 616015704 347089860 /nfs/dbraw/zinc/08/98/60/347089860.db2.gz LRVITKMFJVNHAA-VIFPVBQESA-N 0 0 197.282 0.699 20 30 ACEDRN C[C@H]1CN(CCN(C)CC#N)CCO1 616015470 347089981 /nfs/dbraw/zinc/08/99/81/347089981.db2.gz RJFHZGIWXYIBRP-JTQLQIEISA-N 0 0 197.282 0.162 20 30 ACEDRN C[C@@H]1CN(CCN(C)CC#N)CCO1 616015471 347090363 /nfs/dbraw/zinc/09/03/63/347090363.db2.gz RJFHZGIWXYIBRP-SNVBAGLBSA-N 0 0 197.282 0.162 20 30 ACEDRN C[C@H](CCC#N)N(C)CC(=O)N(C)C 616015703 347090376 /nfs/dbraw/zinc/09/03/76/347090376.db2.gz LRVITKMFJVNHAA-SECBINFHSA-N 0 0 197.282 0.699 20 30 ACEDRN N#CCCCN1CCc2nn[nH]c2C1 616013997 347090395 /nfs/dbraw/zinc/09/03/95/347090395.db2.gz XSHJXQSMKBYPST-UHFFFAOYSA-N 0 0 191.238 0.467 20 30 ACEDRN CCC(O)(CC)CCNC(=O)CC#N 616026271 347090865 /nfs/dbraw/zinc/09/08/65/347090865.db2.gz OLCNWIVAGMUWKP-UHFFFAOYSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@@H](O)CCCN1CCOC[C@@H]1C#N 616111086 347091425 /nfs/dbraw/zinc/09/14/25/347091425.db2.gz HDVLQDIXYYDNBO-ZJUUUORDSA-N 0 0 198.266 0.372 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(=C)CC 616117064 347091431 /nfs/dbraw/zinc/09/14/31/347091431.db2.gz ZDOBRLUIOCIOQP-MRVPVSSYSA-N 0 0 169.224 0.616 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(=C)CC 616117065 347091452 /nfs/dbraw/zinc/09/14/52/347091452.db2.gz ZDOBRLUIOCIOQP-QMMMGPOBSA-N 0 0 169.224 0.616 20 30 ACEDRN C[C@H](O)CCCN1CCOC[C@H]1C#N 616111085 347091463 /nfs/dbraw/zinc/09/14/63/347091463.db2.gz HDVLQDIXYYDNBO-VHSXEESVSA-N 0 0 198.266 0.372 20 30 ACEDRN CC[C@H](C(=O)N[C@@H](C)CC#N)[C@H](C)O 616174975 347091898 /nfs/dbraw/zinc/09/18/98/347091898.db2.gz PFZMMRQOTDRSCR-CIUDSAMLSA-N 0 0 198.266 0.812 20 30 ACEDRN CC[C@H](C(=O)N[C@H](C)CC#N)[C@@H](C)O 616174976 347091917 /nfs/dbraw/zinc/09/19/17/347091917.db2.gz PFZMMRQOTDRSCR-HLTSFMKQSA-N 0 0 198.266 0.812 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1C[C@@H](OCC)C1 616208649 347091935 /nfs/dbraw/zinc/09/19/35/347091935.db2.gz DKMLPWHLNDVTAM-YIZRAAEISA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(CC)C1 616193633 347091940 /nfs/dbraw/zinc/09/19/40/347091940.db2.gz FMXVATCHZJJSBI-SNVBAGLBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1CC[C@H](C)O1 616202461 347091946 /nfs/dbraw/zinc/09/19/46/347091946.db2.gz XQCRTGMCAFBZJE-YIZRAAEISA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1CC[C@@H](C)O1 616202460 347091996 /nfs/dbraw/zinc/09/19/96/347091996.db2.gz XQCRTGMCAFBZJE-VGMNWLOBSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC(CC)C1 616193632 347092023 /nfs/dbraw/zinc/09/20/23/347092023.db2.gz FMXVATCHZJJSBI-JTQLQIEISA-N 0 0 183.251 0.792 20 30 ACEDRN CC[C@H](C(=O)N[C@H](C)CC#N)[C@H](C)O 616174977 347092052 /nfs/dbraw/zinc/09/20/52/347092052.db2.gz PFZMMRQOTDRSCR-VGMNWLOBSA-N 0 0 198.266 0.812 20 30 ACEDRN Cc1ccnc(Cn2cnc(C#N)n2)c1 616209549 347092059 /nfs/dbraw/zinc/09/20/59/347092059.db2.gz PLDOELCPZCUNBW-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN CC[C@H](C(=O)N[C@@H](C)CC#N)[C@@H](C)O 616174978 347092092 /nfs/dbraw/zinc/09/20/92/347092092.db2.gz PFZMMRQOTDRSCR-YIZRAAEISA-N 0 0 198.266 0.812 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1CC[C@@H](C)O1 616202459 347092176 /nfs/dbraw/zinc/09/21/76/347092176.db2.gz XQCRTGMCAFBZJE-HLTSFMKQSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1CC[C@H](C)O1 616202458 347092207 /nfs/dbraw/zinc/09/22/07/347092207.db2.gz XQCRTGMCAFBZJE-CIUDSAMLSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1C[C@@H](OCC)C1 616208648 347092209 /nfs/dbraw/zinc/09/22/09/347092209.db2.gz DKMLPWHLNDVTAM-HRDYMLBCSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](CC)C(=O)OC 616368758 347092792 /nfs/dbraw/zinc/09/27/92/347092792.db2.gz PAJHIZDJAXIMCD-JGVFFNPUSA-N 0 0 199.250 0.876 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)C(=O)OC 616411248 347092864 /nfs/dbraw/zinc/09/28/64/347092864.db2.gz REZXDDASPPLKJJ-QMMMGPOBSA-N 0 0 197.234 0.325 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)C(=O)OC 616411247 347092932 /nfs/dbraw/zinc/09/29/32/347092932.db2.gz REZXDDASPPLKJJ-MRVPVSSYSA-N 0 0 197.234 0.325 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](CC)C(=O)OC 616368759 347093083 /nfs/dbraw/zinc/09/30/83/347093083.db2.gz PAJHIZDJAXIMCD-SFYZADRCSA-N 0 0 199.250 0.876 20 30 ACEDRN CC[C@H](C(=O)OC)C(=O)N(C)CC#N 616291410 347093095 /nfs/dbraw/zinc/09/30/95/347093095.db2.gz ITZZQDIEOXFVHV-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](CC)C(=O)OC 616368757 347093152 /nfs/dbraw/zinc/09/31/52/347093152.db2.gz PAJHIZDJAXIMCD-HTQZYQBOSA-N 0 0 199.250 0.876 20 30 ACEDRN CC[C@@H](C(=O)OC)C(=O)N(C)CC#N 616291408 347093163 /nfs/dbraw/zinc/09/31/63/347093163.db2.gz ITZZQDIEOXFVHV-SSDOTTSWSA-N 0 0 198.222 0.168 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](CC)C(=O)OC 616368760 347093287 /nfs/dbraw/zinc/09/32/87/347093287.db2.gz PAJHIZDJAXIMCD-YUMQZZPRSA-N 0 0 199.250 0.876 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](CC)C(=O)OC 616459705 347093635 /nfs/dbraw/zinc/09/36/35/347093635.db2.gz PNRCUQWHYFFMRQ-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CCN(C)C(=O)[C@H](CC)C(=O)OC 616459710 347093665 /nfs/dbraw/zinc/09/36/65/347093665.db2.gz YOORESCAYVDHEY-QMMMGPOBSA-N 0 0 199.250 0.830 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1C1CCC1 616414568 347093782 /nfs/dbraw/zinc/09/37/82/347093782.db2.gz QJDCORFRNQTPFI-AEJSXWLSSA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C(C)(C)C 616490173 347093850 /nfs/dbraw/zinc/09/38/50/347093850.db2.gz NSEXWAYOKYYWRX-ZETCQYMHSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C(C)CNC(=O)[C@H](CC)C(=O)OC 616459706 347093904 /nfs/dbraw/zinc/09/39/04/347093904.db2.gz PNRCUQWHYFFMRQ-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C(C)(C)C 616490172 347093999 /nfs/dbraw/zinc/09/39/99/347093999.db2.gz NSEXWAYOKYYWRX-SSDOTTSWSA-N 0 0 171.240 0.790 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1C1CCC1 616414572 347094005 /nfs/dbraw/zinc/09/40/05/347094005.db2.gz QJDCORFRNQTPFI-IVZWLZJFSA-N 0 0 195.262 0.838 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](CC)C(=O)OC 616459709 347094052 /nfs/dbraw/zinc/09/40/52/347094052.db2.gz YOORESCAYVDHEY-MRVPVSSYSA-N 0 0 199.250 0.830 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1CO[C@@H](C)C1 616497519 347094375 /nfs/dbraw/zinc/09/43/75/347094375.db2.gz ZXCSLAHLIWCINE-NRPADANISA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CC2(CCC2)C1 616564461 347094404 /nfs/dbraw/zinc/09/44/04/347094404.db2.gz FUVSDRKDQFEGPJ-SECBINFHSA-N 0 0 195.262 0.982 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C2CCC2)CC1 616545793 347094437 /nfs/dbraw/zinc/09/44/37/347094437.db2.gz FDXLFKSQXSHHHP-SECBINFHSA-N 0 0 195.262 0.982 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C2CCC2)CC1 616545794 347094451 /nfs/dbraw/zinc/09/44/51/347094451.db2.gz FDXLFKSQXSHHHP-VIFPVBQESA-N 0 0 195.262 0.982 20 30 ACEDRN C=CCNC(=O)CNC(=O)[C@H](C)CC 616511487 347094472 /nfs/dbraw/zinc/09/44/72/347094472.db2.gz NOSGPJOPZDGZIH-MRVPVSSYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CC2(CCC2)C1 616564462 347094521 /nfs/dbraw/zinc/09/45/21/347094521.db2.gz FUVSDRKDQFEGPJ-VIFPVBQESA-N 0 0 195.262 0.982 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1CO[C@H](C)C1 616497518 347094572 /nfs/dbraw/zinc/09/45/72/347094572.db2.gz ZXCSLAHLIWCINE-MRTMQBJTSA-N 0 0 199.250 0.217 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1CO[C@@H](C)C1 616497521 347094579 /nfs/dbraw/zinc/09/45/79/347094579.db2.gz ZXCSLAHLIWCINE-XKSSXDPKSA-N 0 0 199.250 0.217 20 30 ACEDRN C=CCNC(=O)CNC(=O)[C@@H](C)CC 616511488 347094587 /nfs/dbraw/zinc/09/45/87/347094587.db2.gz NOSGPJOPZDGZIH-QMMMGPOBSA-N 0 0 198.266 0.451 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1CO[C@H](C)C1 616497520 347094670 /nfs/dbraw/zinc/09/46/70/347094670.db2.gz ZXCSLAHLIWCINE-WEDXCCLWSA-N 0 0 199.250 0.217 20 30 ACEDRN CC(C)[C@H](NC(=O)CC#N)C(C)(C)O 616524745 347094676 /nfs/dbraw/zinc/09/46/76/347094676.db2.gz GMUKJDVLJFIDRQ-VIFPVBQESA-N 0 0 198.266 0.812 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H](F)C1 616621433 347126973 /nfs/dbraw/zinc/12/69/73/347126973.db2.gz DEQDMGGVQDQVRT-YUMQZZPRSA-N 0 0 187.214 0.494 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@@H](F)C1 616621415 347127343 /nfs/dbraw/zinc/12/73/43/347127343.db2.gz DEQDMGGVQDQVRT-HTQZYQBOSA-N 0 0 187.214 0.494 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H](F)C1 616621431 347127453 /nfs/dbraw/zinc/12/74/53/347127453.db2.gz DEQDMGGVQDQVRT-SFYZADRCSA-N 0 0 187.214 0.494 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@H](F)C1 616621429 347127621 /nfs/dbraw/zinc/12/76/21/347127621.db2.gz DEQDMGGVQDQVRT-JGVFFNPUSA-N 0 0 187.214 0.494 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C)CC=CC1 616691794 347168881 /nfs/dbraw/zinc/16/88/81/347168881.db2.gz AGRVYIFXSMPGSG-MRVPVSSYSA-N 0 0 181.235 0.758 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C)CC=CC1 616691796 347168958 /nfs/dbraw/zinc/16/89/58/347168958.db2.gz AGRVYIFXSMPGSG-QMMMGPOBSA-N 0 0 181.235 0.758 20 30 ACEDRN COC(=O)[C@H](C)N(CC#N)C1CCC1 616806147 347169677 /nfs/dbraw/zinc/16/96/77/347169677.db2.gz ZFBIPCRAEDFNKF-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@@H]2CCCC[C@@H]21 616722609 347169740 /nfs/dbraw/zinc/16/97/40/347169740.db2.gz HGQGHOTZBZXTGF-LPEHRKFASA-N 0 0 195.262 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H]2CCCC[C@@H]21 616722608 347170012 /nfs/dbraw/zinc/17/00/12/347170012.db2.gz HGQGHOTZBZXTGF-GUBZILKMSA-N 0 0 195.262 0.934 20 30 ACEDRN COC(=O)[C@@H](C)N(CC#N)C1CCC1 616806146 347170261 /nfs/dbraw/zinc/17/02/61/347170261.db2.gz ZFBIPCRAEDFNKF-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN C[N@H+](CCC#N)C1(CO)CCOCC1 616830270 347170328 /nfs/dbraw/zinc/17/03/28/347170328.db2.gz NKRDTSPNQOJMLS-UHFFFAOYSA-N 0 0 198.266 0.373 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]12CCC[C@H]1C2 617216133 347174266 /nfs/dbraw/zinc/17/42/66/347174266.db2.gz NBTKGWCQPSSZHZ-NRPADANISA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]12CCC[C@@H]1C2 617216132 347174333 /nfs/dbraw/zinc/17/43/33/347174333.db2.gz NBTKGWCQPSSZHZ-KHQFGBGNSA-N 0 0 181.235 0.592 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C1(COC)CC1 617469233 347175591 /nfs/dbraw/zinc/17/55/91/347175591.db2.gz BMQVRITYELXTLU-MRVPVSSYSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C1(COC)CC1 617469234 347175718 /nfs/dbraw/zinc/17/57/18/347175718.db2.gz BMQVRITYELXTLU-QMMMGPOBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC[C@@H]1CCCO1 617407417 347175821 /nfs/dbraw/zinc/17/58/21/347175821.db2.gz KEOKHONLHRZBHD-WCBMZHEXSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC[C@@H]1CCCO1 617407418 347176064 /nfs/dbraw/zinc/17/60/64/347176064.db2.gz KEOKHONLHRZBHD-WPRPVWTQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCCNC(=O)Cc1ccn(C)n1 617611175 347176576 /nfs/dbraw/zinc/17/65/76/347176576.db2.gz OKQCXWBLIBCYDT-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCN(C(=O)CO)[C@@H](C)COC 617581508 347176632 /nfs/dbraw/zinc/17/66/32/347176632.db2.gz SKTXKTJQMPGWOP-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCCNC(=O)Cc1nnc(C)[nH]1 617611089 347176830 /nfs/dbraw/zinc/17/68/30/347176830.db2.gz LXVCTPPHBCTFPW-UHFFFAOYSA-N 0 0 194.238 0.348 20 30 ACEDRN C=CCN(C(=O)CO)[C@H](C)COC 617581507 347176923 /nfs/dbraw/zinc/17/69/23/347176923.db2.gz SKTXKTJQMPGWOP-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCCNC(=O)CCn1cncn1 617614027 347177335 /nfs/dbraw/zinc/17/73/35/347177335.db2.gz IIZDKZXASSMEKV-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN C=CCCNC(=O)CNC(=O)C1CC1 617614618 347177349 /nfs/dbraw/zinc/17/73/49/347177349.db2.gz HOAATLHPBBIKKE-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)c1ncc[nH]1 617611601 347177352 /nfs/dbraw/zinc/17/73/52/347177352.db2.gz FHOXGOBBIMCBMU-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN C=CCCNC(=O)[C@@H](COC)OC 617611732 347177377 /nfs/dbraw/zinc/17/73/77/347177377.db2.gz MISQNTUYNMEEKP-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C=CCCNC(=O)[C@H](COC)OC 617611733 347177382 /nfs/dbraw/zinc/17/73/82/347177382.db2.gz MISQNTUYNMEEKP-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN C=CCCNC(=O)C1(C(=O)NC)CC1 617615464 347177394 /nfs/dbraw/zinc/17/73/94/347177394.db2.gz NDSGUCHYGLILNR-UHFFFAOYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)Cn1ccnc1C 617611589 347177401 /nfs/dbraw/zinc/17/74/01/347177401.db2.gz DSJGSYUWGKTDLV-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=CCCNC(=O)CCn1ccnn1 617614025 347177411 /nfs/dbraw/zinc/17/74/11/347177411.db2.gz IFWDBISNRGNQRI-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN C=CCCNC(=O)[C@H](C)NC(=O)CC 617614528 347177501 /nfs/dbraw/zinc/17/75/01/347177501.db2.gz CSMJPCCBBPRPNU-QMMMGPOBSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCNC(=O)Cn1cc(C)cn1 617614937 347177515 /nfs/dbraw/zinc/17/75/15/347177515.db2.gz UORVDLTZFGOCJP-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=CCCNC(=O)[C@@](C)(O)C=C 617611812 347177588 /nfs/dbraw/zinc/17/75/88/347177588.db2.gz RMFFFSCHPRFNOT-VIFPVBQESA-N 0 0 169.224 0.616 20 30 ACEDRN C=CCCNC(=O)CCCC(N)=O 617614976 347177653 /nfs/dbraw/zinc/17/76/53/347177653.db2.gz WOJAEOWTSHCGAK-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN C=CCCNC(=O)[C@](C)(O)C=C 617611811 347177706 /nfs/dbraw/zinc/17/77/06/347177706.db2.gz RMFFFSCHPRFNOT-SECBINFHSA-N 0 0 169.224 0.616 20 30 ACEDRN C=CCCNC(=O)[C@@H](C)NC(=O)CC 617614527 347177753 /nfs/dbraw/zinc/17/77/53/347177753.db2.gz CSMJPCCBBPRPNU-MRVPVSSYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCNC(=O)Cc1cnn(C)c1 617615188 347177758 /nfs/dbraw/zinc/17/77/58/347177758.db2.gz BSFXSNZDYHCCKT-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCCNC(=O)C(C)(C)NC(C)=O 617615546 347178087 /nfs/dbraw/zinc/17/80/87/347178087.db2.gz QLAKOUSONOPAHM-UHFFFAOYSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CN(C)CCO1 617615986 347178092 /nfs/dbraw/zinc/17/80/92/347178092.db2.gz FGCAPLMCJRNYTD-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCCC(=O)N1 617616859 347178105 /nfs/dbraw/zinc/17/81/05/347178105.db2.gz KOWLONFFQDSWGJ-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCCNC(=O)C1(O)CCCC1 617615867 347178109 /nfs/dbraw/zinc/17/81/09/347178109.db2.gz AECKDNVFWJKRJK-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCNC(=O)C1 617616906 347178118 /nfs/dbraw/zinc/17/81/18/347178118.db2.gz MNYUWTAHMJEHCB-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)[C@H]1CN(C)CCO1 617615985 347178233 /nfs/dbraw/zinc/17/82/33/347178233.db2.gz FGCAPLMCJRNYTD-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCCNC(=O)CCCC(=O)NC 617616933 347178259 /nfs/dbraw/zinc/17/82/59/347178259.db2.gz NSWHCRQPJNPTQN-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCCNC(=O)CCC(=O)NCC 617615736 347178270 /nfs/dbraw/zinc/17/82/70/347178270.db2.gz YXPOYPDSVFAACS-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=CCCNC(=O)CN1CCOCC1 617616762 347178314 /nfs/dbraw/zinc/17/83/14/347178314.db2.gz GRDJZWMLINOERL-UHFFFAOYSA-N 0 0 198.266 0.011 20 30 ACEDRN C=CCCNC(=O)C1(C(N)=O)CCC1 617615717 347178326 /nfs/dbraw/zinc/17/83/26/347178326.db2.gz YHEVMQYCCQQXLD-UHFFFAOYSA-N 0 0 196.250 0.334 20 30 ACEDRN C=CCCNC(=O)c1nnn(C)c1C 617616323 347178332 /nfs/dbraw/zinc/17/83/32/347178332.db2.gz RDYFLIYWQNOJDN-UHFFFAOYSA-N 0 0 194.238 0.429 20 30 ACEDRN C=CCCNC(=O)[C@@](C)(O)COC 617616101 347178346 /nfs/dbraw/zinc/17/83/46/347178346.db2.gz JKKFXGAAOKEVFS-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCCNC(=O)[C@](C)(O)COC 617616100 347178426 /nfs/dbraw/zinc/17/84/26/347178426.db2.gz JKKFXGAAOKEVFS-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCNC(=O)C1 617616907 347178437 /nfs/dbraw/zinc/17/84/37/347178437.db2.gz MNYUWTAHMJEHCB-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)Cc1cc(C)[nH]n1 617616176 347178480 /nfs/dbraw/zinc/17/84/80/347178480.db2.gz MGOIAZWXAAPATN-UHFFFAOYSA-N 0 0 193.250 0.953 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCCC(=O)N1 617616860 347178545 /nfs/dbraw/zinc/17/85/45/347178545.db2.gz KOWLONFFQDSWGJ-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCC(=O)N1C 617617370 347178870 /nfs/dbraw/zinc/17/88/70/347178870.db2.gz CZAAAFXSRVJUQP-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCNC(=O)c1cnco1 617617006 347178902 /nfs/dbraw/zinc/17/89/02/347178902.db2.gz RDQLUQLSAHITEI-UHFFFAOYSA-N 0 0 166.180 0.981 20 30 ACEDRN C=CCCNC(=O)C1CN(C(C)=O)C1 617617563 347178904 /nfs/dbraw/zinc/17/89/04/347178904.db2.gz LIECWHUYZBUXCS-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCCNC(=O)C(C)(C)C(N)=O 617617316 347179115 /nfs/dbraw/zinc/17/91/15/347179115.db2.gz BAEVRVRHFFSGHS-UHFFFAOYSA-N 0 0 184.239 0.190 20 30 ACEDRN C=CCCNC(=O)C1CC(=O)C1 617617076 347179127 /nfs/dbraw/zinc/17/91/27/347179127.db2.gz VAHBMGPUABTZFK-UHFFFAOYSA-N 0 0 167.208 0.658 20 30 ACEDRN C=CCCNC(=O)c1cc(OC)no1 617617720 347179209 /nfs/dbraw/zinc/17/92/09/347179209.db2.gz RCORTYIWJVOFIJ-UHFFFAOYSA-N 0 0 196.206 0.989 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCC(=O)N1C 617617369 347179257 /nfs/dbraw/zinc/17/92/57/347179257.db2.gz CZAAAFXSRVJUQP-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCCNC(=O)Cc1cncn1C 617617568 347179285 /nfs/dbraw/zinc/17/92/85/347179285.db2.gz LVZQREXRHAFVDF-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCCNC(=O)[C@H]1CC[C@@H]1C(N)=O 617618088 347179624 /nfs/dbraw/zinc/17/96/24/347179624.db2.gz BIEUOAJWZPHKLT-YUMQZZPRSA-N 0 0 196.250 0.190 20 30 ACEDRN C=CCCNC(=O)[C@@H](O)C=C 617618685 347179631 /nfs/dbraw/zinc/17/96/31/347179631.db2.gz ZZJLZZJGRBIAPR-ZETCQYMHSA-N 0 0 155.197 0.226 20 30 ACEDRN C=CCCNC(=O)c1nc(C)no1 617618352 347179639 /nfs/dbraw/zinc/17/96/39/347179639.db2.gz MLAPRVAWCSXDJN-UHFFFAOYSA-N 0 0 181.195 0.684 20 30 ACEDRN C=CCCNC(=O)[C@H]1CC[C@H]1C(N)=O 617618087 347179647 /nfs/dbraw/zinc/17/96/47/347179647.db2.gz BIEUOAJWZPHKLT-SFYZADRCSA-N 0 0 196.250 0.190 20 30 ACEDRN C=CCCNC(=O)[C@@H](C)CC(N)=O 617618641 347179667 /nfs/dbraw/zinc/17/96/67/347179667.db2.gz YJAGOZLOAKGJAT-ZETCQYMHSA-N 0 0 184.239 0.190 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CC[C@H]1C(N)=O 617618085 347179669 /nfs/dbraw/zinc/17/96/69/347179669.db2.gz BIEUOAJWZPHKLT-HTQZYQBOSA-N 0 0 196.250 0.190 20 30 ACEDRN C=CCCNC(=O)[C@@](C)(O)C1CC1 617618302 347179681 /nfs/dbraw/zinc/17/96/81/347179681.db2.gz KFJXUFOTZDFASC-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCNC(=O)CC(=O)NCC 617617863 347179696 /nfs/dbraw/zinc/17/96/96/347179696.db2.gz YKSRZQNTTCJSFV-UHFFFAOYSA-N 0 0 184.239 0.205 20 30 ACEDRN C=CCCNC(=O)[C@H](O)C=C 617618684 347179701 /nfs/dbraw/zinc/17/97/01/347179701.db2.gz ZZJLZZJGRBIAPR-SSDOTTSWSA-N 0 0 155.197 0.226 20 30 ACEDRN C=CCCNC(=O)c1ncn(C)n1 617618608 347179715 /nfs/dbraw/zinc/17/97/15/347179715.db2.gz XCBTYLJXWXRMFO-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C=CCCNC(=O)[C@H](O)C(C)C 617618380 347179741 /nfs/dbraw/zinc/17/97/41/347179741.db2.gz NFABDQMBQCZLJQ-MRVPVSSYSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCN(C)C1=O 617617867 347179888 /nfs/dbraw/zinc/17/98/88/347179888.db2.gz YPYHKDOWOGQGCL-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CC[C@@H]1C(N)=O 617618086 347179747 /nfs/dbraw/zinc/17/97/47/347179747.db2.gz BIEUOAJWZPHKLT-JGVFFNPUSA-N 0 0 196.250 0.190 20 30 ACEDRN C=CCCNC(=O)c1cnnn1C 617618568 347179783 /nfs/dbraw/zinc/17/97/83/347179783.db2.gz UVWUUMXSGIVIGQ-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C=CCCNC(=O)[C@@H](O)C1CC1 617618263 347179796 /nfs/dbraw/zinc/17/97/96/347179796.db2.gz JCSOTLRPPWUIEC-QMMMGPOBSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCCNC(=O)[C@H](O)C1CC1 617618262 347179822 /nfs/dbraw/zinc/17/98/22/347179822.db2.gz JCSOTLRPPWUIEC-MRVPVSSYSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCCNC(=O)[C@](C)(O)C1CC1 617618303 347179829 /nfs/dbraw/zinc/17/98/29/347179829.db2.gz KFJXUFOTZDFASC-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCNC(=O)COC(F)F 617618410 347179853 /nfs/dbraw/zinc/17/98/53/347179853.db2.gz OEKGAIHTOXIXPK-UHFFFAOYSA-N 0 0 179.166 0.918 20 30 ACEDRN C=CCCNC(=O)C1(O)CCC1 617617824 347179862 /nfs/dbraw/zinc/17/98/62/347179862.db2.gz VUIXEDAICGVYBV-UHFFFAOYSA-N 0 0 169.224 0.594 20 30 ACEDRN C=CCCNC(=O)CC(C)(C)O 617618331 347179882 /nfs/dbraw/zinc/17/98/82/347179882.db2.gz LQQWEYKPDDEZLS-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCNC(=O)[C@@H](O)C(C)C 617618381 347179884 /nfs/dbraw/zinc/17/98/84/347179884.db2.gz NFABDQMBQCZLJQ-QMMMGPOBSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCCNC(=O)[C@H](C)CC(N)=O 617618640 347179899 /nfs/dbraw/zinc/17/98/99/347179899.db2.gz YJAGOZLOAKGJAT-SSDOTTSWSA-N 0 0 184.239 0.190 20 30 ACEDRN C=CCCNC(=O)C(C)(C)CO 617617762 347179911 /nfs/dbraw/zinc/17/99/11/347179911.db2.gz SJAXQCLATFLVTO-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCN(C)C1=O 617617868 347179923 /nfs/dbraw/zinc/17/99/23/347179923.db2.gz YPYHKDOWOGQGCL-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCCNC(=O)c1cnnn1CC 617619181 347180455 /nfs/dbraw/zinc/18/04/55/347180455.db2.gz LEFDDFIJPCPCBG-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN C=CCCNC(=O)Cn1ccc(C)n1 617619448 347180579 /nfs/dbraw/zinc/18/05/79/347180579.db2.gz WDSQWRDFJGTFBW-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=CC(C)(C)C(=O)NC/C=C\CO 617682288 347180947 /nfs/dbraw/zinc/18/09/47/347180947.db2.gz JOGDMXWTPVZEFD-WAYWQWQTSA-N 0 0 183.251 0.863 20 30 ACEDRN C=CC(C)(C)C(=O)NC/C=C/CO 617682286 347181177 /nfs/dbraw/zinc/18/11/77/347181177.db2.gz JOGDMXWTPVZEFD-AATRIKPKSA-N 0 0 183.251 0.863 20 30 ACEDRN CC#CCCCC(=O)NC/C=C\CO 617685740 347182515 /nfs/dbraw/zinc/18/25/15/347182515.db2.gz VZRRKKNDWDFONV-SREVYHEPSA-N 0 0 195.262 0.845 20 30 ACEDRN CC#CCCCC(=O)NC/C=C/CO 617685741 347182693 /nfs/dbraw/zinc/18/26/93/347182693.db2.gz VZRRKKNDWDFONV-VOTSOKGWSA-N 0 0 195.262 0.845 20 30 ACEDRN C=CCCC(=O)NC/C=C\CO 617689239 347183168 /nfs/dbraw/zinc/18/31/68/347183168.db2.gz GDYYUVQIMFFFGD-PLNGDYQASA-N 0 0 169.224 0.617 20 30 ACEDRN C=CCCOCC(=O)NC/C=C\CO 617688965 347183194 /nfs/dbraw/zinc/18/31/94/347183194.db2.gz ALQWHMQLOGMFCR-PLNGDYQASA-N 0 0 199.250 0.244 20 30 ACEDRN C=CCCOCC(=O)NC/C=C/CO 617688966 347183311 /nfs/dbraw/zinc/18/33/11/347183311.db2.gz ALQWHMQLOGMFCR-SNAWJCMRSA-N 0 0 199.250 0.244 20 30 ACEDRN C=CCCC(=O)NC/C=C/CO 617689240 347183386 /nfs/dbraw/zinc/18/33/86/347183386.db2.gz GDYYUVQIMFFFGD-SNAWJCMRSA-N 0 0 169.224 0.617 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1C[C@]12CCOC2 617790281 347184559 /nfs/dbraw/zinc/18/45/59/347184559.db2.gz AODJEPWNCFXZKB-XKSSXDPKSA-N 0 0 194.234 0.441 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCO[C@@H](C)C1 617794301 347184625 /nfs/dbraw/zinc/18/46/25/347184625.db2.gz RJVMCIRKLHPZSF-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CC[C@H]1CCCN(C(=O)CO)C1 617781189 347184654 /nfs/dbraw/zinc/18/46/54/347184654.db2.gz HTAKGADWXKRKJM-VIFPVBQESA-N 0 0 183.251 0.793 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1[C@H]2CCCO[C@H]21 617794292 347184711 /nfs/dbraw/zinc/18/47/11/347184711.db2.gz LMBNTGBVGCDBGM-JQCXWYLXSA-N 0 0 194.234 0.440 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1C[C@]12CCOC2 617790270 347184716 /nfs/dbraw/zinc/18/47/16/347184716.db2.gz AODJEPWNCFXZKB-NRPADANISA-N 0 0 194.234 0.441 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCO[C@H](C)C1 617794304 347184719 /nfs/dbraw/zinc/18/47/19/347184719.db2.gz RJVMCIRKLHPZSF-YIZRAAEISA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1C[C@@]12CCOC2 617790276 347184732 /nfs/dbraw/zinc/18/47/32/347184732.db2.gz AODJEPWNCFXZKB-OYNCUSHFSA-N 0 0 194.234 0.441 20 30 ACEDRN CC[C@H]1CC[C@@H](C(=O)N[C@@H](C)C#N)O1 617792672 347184751 /nfs/dbraw/zinc/18/47/51/347184751.db2.gz KAQQNFPJQLALGG-CIUDSAMLSA-N 0 0 196.250 0.972 20 30 ACEDRN C=CC[C@@H]1CCCN(C(=O)CO)C1 617781188 347184769 /nfs/dbraw/zinc/18/47/69/347184769.db2.gz HTAKGADWXKRKJM-SECBINFHSA-N 0 0 183.251 0.793 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1C[C@@]12CCOC2 617790280 347184848 /nfs/dbraw/zinc/18/48/48/347184848.db2.gz AODJEPWNCFXZKB-QXFUBDJGSA-N 0 0 194.234 0.441 20 30 ACEDRN CC[C@H]1CC[C@H](C(=O)N[C@@H](C)C#N)O1 617792673 347184879 /nfs/dbraw/zinc/18/48/79/347184879.db2.gz KAQQNFPJQLALGG-XHNCKOQMSA-N 0 0 196.250 0.972 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCO[C@@H](C)C1 617794303 347184903 /nfs/dbraw/zinc/18/49/03/347184903.db2.gz RJVMCIRKLHPZSF-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCO[C@H](C)C1 617794302 347184912 /nfs/dbraw/zinc/18/49/12/347184912.db2.gz RJVMCIRKLHPZSF-DJLDLDEBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](O)CNC(=O)NCC(C)(C)C#N 618022647 347185441 /nfs/dbraw/zinc/18/54/41/347185441.db2.gz XWGROIQYEJSUPR-ZETCQYMHSA-N 0 0 199.254 0.216 20 30 ACEDRN C[C@@H](O)CNC(=O)NCCCCC#N 618020129 347185476 /nfs/dbraw/zinc/18/54/76/347185476.db2.gz WFONGHGQBBMEHK-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C[C@H](O)CNC(=O)NCCCCC#N 618020130 347185501 /nfs/dbraw/zinc/18/55/01/347185501.db2.gz WFONGHGQBBMEHK-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN C[C@@H](O)CNC(=O)NCC(C)(C)C#N 618022646 347185541 /nfs/dbraw/zinc/18/55/41/347185541.db2.gz XWGROIQYEJSUPR-SSDOTTSWSA-N 0 0 199.254 0.216 20 30 ACEDRN C=CC(C)(C)C(=O)NCC(=O)NCC 617965320 347185575 /nfs/dbraw/zinc/18/55/75/347185575.db2.gz DNMQKVQXMKZDQZ-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN N#Cc1cc(N2CCCCO2)ncn1 617970209 347185585 /nfs/dbraw/zinc/18/55/85/347185585.db2.gz ZBDICYRBVAUZMB-UHFFFAOYSA-N 0 0 190.206 0.880 20 30 ACEDRN COc1cc(OCCO)ccc1C#N 618100323 347186400 /nfs/dbraw/zinc/18/64/00/347186400.db2.gz CUXRADUOTCGEBY-UHFFFAOYSA-N 0 0 193.202 0.938 20 30 ACEDRN C=CCC1(NC(=O)CO)CCOCC1 618249562 347187955 /nfs/dbraw/zinc/18/79/55/347187955.db2.gz ZAYCBWPUHINPKA-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN C=CCOCC(=O)NC[C@H](O)CC 618400292 347188637 /nfs/dbraw/zinc/18/86/37/347188637.db2.gz ORWKRVYYYFKDFX-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)NCCc1ccoc1 618473779 347189924 /nfs/dbraw/zinc/18/99/24/347189924.db2.gz NTXHCDIQRVGZON-VIFPVBQESA-N 0 0 195.218 0.485 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCc1ccoc1 618473774 347190026 /nfs/dbraw/zinc/19/00/26/347190026.db2.gz NTXHCDIQRVGZON-SECBINFHSA-N 0 0 195.218 0.485 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC(C)(C)F 618411689 347190090 /nfs/dbraw/zinc/19/00/90/347190090.db2.gz CDUMLSKAIZVYOI-SSDOTTSWSA-N 0 0 189.230 0.788 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC(C)(C)F 618411692 347190142 /nfs/dbraw/zinc/19/01/42/347190142.db2.gz CDUMLSKAIZVYOI-ZETCQYMHSA-N 0 0 189.230 0.788 20 30 ACEDRN CCOCCOc1cnc(C#N)nc1 618456011 347190168 /nfs/dbraw/zinc/19/01/68/347190168.db2.gz ZMSVCJBNXZEKQP-UHFFFAOYSA-N 0 0 193.206 0.764 20 30 ACEDRN COC(=O)CNC(=O)CC(C)(C)C#N 618688188 347191996 /nfs/dbraw/zinc/19/19/96/347191996.db2.gz IAQOAGLLHDFASB-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN CC(C)(C#N)CC(=O)N[C@H]1CCOC1 618679877 347192001 /nfs/dbraw/zinc/19/20/01/347192001.db2.gz QPORFWGGASNLMF-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C(C)[C@H]1OCC[C@H]1C(=O)N(C)C#N 618700172 347192159 /nfs/dbraw/zinc/19/21/59/347192159.db2.gz MFIBRPGWILPAIO-RKDXNWHRSA-N 0 0 194.234 0.907 20 30 ACEDRN CC(C)(O)CCC(=O)NC1(C#N)CC1 618834506 347192771 /nfs/dbraw/zinc/19/27/71/347192771.db2.gz HHOBMPQMWPFPGP-UHFFFAOYSA-N 0 0 196.250 0.710 20 30 ACEDRN COC(C)(C)CC(=O)NC1(C#N)CC1 618679573 347192504 /nfs/dbraw/zinc/19/25/04/347192504.db2.gz VIXCYFNZVAERBT-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NCCCCO 618826699 347192796 /nfs/dbraw/zinc/19/27/96/347192796.db2.gz SJYMFDHEMKCZBB-QMMMGPOBSA-N 0 0 199.254 0.218 20 30 ACEDRN CC[C@H](C#N)NC(=O)CCC(C)(C)O 618822200 347192774 /nfs/dbraw/zinc/19/27/74/347192774.db2.gz VJCZLKZHKASOOP-MRVPVSSYSA-N 0 0 198.266 0.956 20 30 ACEDRN CC(C)(O)CCC(=O)NCCCC#N 618859283 347192847 /nfs/dbraw/zinc/19/28/47/347192847.db2.gz XQYXCYOOGYTVGG-UHFFFAOYSA-N 0 0 198.266 0.957 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CCC(C)(C)O 618833395 347192911 /nfs/dbraw/zinc/19/29/11/347192911.db2.gz RYOCQZQQBSEPKS-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CCC(C)(C)O 618822201 347192941 /nfs/dbraw/zinc/19/29/41/347192941.db2.gz VJCZLKZHKASOOP-QMMMGPOBSA-N 0 0 198.266 0.956 20 30 ACEDRN N#CCCCNC(=O)NCCCCO 618826678 347192955 /nfs/dbraw/zinc/19/29/55/347192955.db2.gz PMSRLNRNTIUVQD-UHFFFAOYSA-N 0 0 199.254 0.362 20 30 ACEDRN CCN(CC#N)C(=O)CCCC(N)=O 618812720 347192975 /nfs/dbraw/zinc/19/29/75/347192975.db2.gz HDYJATVCZNPHLP-UHFFFAOYSA-N 0 0 197.238 0.014 20 30 ACEDRN CN(CCC#N)C(=O)CCC(C)(C)O 618813133 347193014 /nfs/dbraw/zinc/19/30/14/347193014.db2.gz YMEPCLGPOIAUSG-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN C[C@H](CC#N)NC(=O)CCC(C)(C)O 618819056 347193032 /nfs/dbraw/zinc/19/30/32/347193032.db2.gz OWAZPDXQWRPHGB-MRVPVSSYSA-N 0 0 198.266 0.956 20 30 ACEDRN C[C@H](C#N)CNC(=O)NCCCCO 618826698 347193042 /nfs/dbraw/zinc/19/30/42/347193042.db2.gz SJYMFDHEMKCZBB-MRVPVSSYSA-N 0 0 199.254 0.218 20 30 ACEDRN C[C@@H](CC#N)NC(=O)CCC(C)(C)O 618819057 347193058 /nfs/dbraw/zinc/19/30/58/347193058.db2.gz OWAZPDXQWRPHGB-QMMMGPOBSA-N 0 0 198.266 0.956 20 30 ACEDRN C[C@H](C#N)CNC(=O)CCC(C)(C)O 618833394 347193148 /nfs/dbraw/zinc/19/31/48/347193148.db2.gz RYOCQZQQBSEPKS-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CCN(CC#N)C(=O)CCC(C)(C)O 618813068 347193223 /nfs/dbraw/zinc/19/32/23/347193223.db2.gz QXXGBKWIYIZODZ-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN C[C@H](CCC#N)CN1CCNC(=O)C1 618887156 347194378 /nfs/dbraw/zinc/19/43/78/347194378.db2.gz KJTJOZWRBSEVTQ-SECBINFHSA-N 0 0 195.266 0.358 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](CC)C1CC1 618874696 347194447 /nfs/dbraw/zinc/19/44/47/347194447.db2.gz VVQQKKDSVSXLOD-RKDXNWHRSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](CC)C1CC1 618874694 347194553 /nfs/dbraw/zinc/19/45/53/347194553.db2.gz VVQQKKDSVSXLOD-DTWKUNHWSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](CC)C1CC1 618874690 347194618 /nfs/dbraw/zinc/19/46/18/347194618.db2.gz VVQQKKDSVSXLOD-BDAKNGLRSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](CC)C1CC1 618874695 347194634 /nfs/dbraw/zinc/19/46/34/347194634.db2.gz VVQQKKDSVSXLOD-IUCAKERBSA-N 0 0 183.251 0.838 20 30 ACEDRN C[C@@H](CCC#N)CN1CCNC(=O)C1 618887158 347194647 /nfs/dbraw/zinc/19/46/47/347194647.db2.gz KJTJOZWRBSEVTQ-VIFPVBQESA-N 0 0 195.266 0.358 20 30 ACEDRN N#CCN1CCN(c2ncc[nH]2)CC1 618903268 347195030 /nfs/dbraw/zinc/19/50/30/347195030.db2.gz NHSYJVHMSOZZKS-UHFFFAOYSA-N 0 0 191.238 0.055 20 30 ACEDRN C[C@@H](CCO)NC(=O)CC(C)(C)C#N 618903861 347195080 /nfs/dbraw/zinc/19/50/80/347195080.db2.gz PFZNGZPEFQWDHT-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](O)CCNC(=O)CC(C)(C)C#N 618903856 347195086 /nfs/dbraw/zinc/19/50/86/347195086.db2.gz LZCORSLIZPPSPX-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C(=O)NC[C@H](C)C#N)[C@@H](C)O 618935349 347195093 /nfs/dbraw/zinc/19/50/93/347195093.db2.gz QLCDJQYOIUXHMT-HLTSFMKQSA-N 0 0 198.266 0.669 20 30 ACEDRN COCC(=O)Nc1n[nH]c(C)c1C#N 618920482 347195099 /nfs/dbraw/zinc/19/50/99/347195099.db2.gz ZITLBOLDMFILSM-UHFFFAOYSA-N 0 0 194.194 0.175 20 30 ACEDRN CC(C)(C#N)CC(=O)NC(C)(C)CO 618903862 347195325 /nfs/dbraw/zinc/19/53/25/347195325.db2.gz PNNVEJGWRMZMSJ-UHFFFAOYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC[C@@H](O)C1 618902439 347195153 /nfs/dbraw/zinc/19/51/53/347195153.db2.gz TYDNZBARDPQHKY-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC[C@@H](C)C#N 618935264 347195178 /nfs/dbraw/zinc/19/51/78/347195178.db2.gz AJGMYEBNYVHKAP-WPRPVWTQSA-N 0 0 196.250 0.589 20 30 ACEDRN C[C@H](CCO)NC(=O)CC(C)(C)C#N 618903860 347195184 /nfs/dbraw/zinc/19/51/84/347195184.db2.gz PFZNGZPEFQWDHT-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC(C)(C#N)CC(=O)NCCCCO 618905475 347195211 /nfs/dbraw/zinc/19/52/11/347195211.db2.gz GBLWQACQSIIPCO-UHFFFAOYSA-N 0 0 198.266 0.815 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N[C@@H](C)CC#N 618935334 347195217 /nfs/dbraw/zinc/19/52/17/347195217.db2.gz FJWPOAUHAWNHRC-WCBMZHEXSA-N 0 0 196.250 0.732 20 30 ACEDRN C[C@H](O)CN(C)C(=O)CC(C)(C)C#N 618903849 347195236 /nfs/dbraw/zinc/19/52/36/347195236.db2.gz KSDSLUSDYHENPY-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN CCN(CC#N)C(=O)C1=CCOCC1 618913309 347195243 /nfs/dbraw/zinc/19/52/43/347195243.db2.gz QHTHKQXWAOTDDF-UHFFFAOYSA-N 0 0 194.234 0.705 20 30 ACEDRN CC(C)(O)CNC(=O)CC(C)(C)C#N 618934465 347195258 /nfs/dbraw/zinc/19/52/58/347195258.db2.gz RQDCVTZUTOFTJE-UHFFFAOYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C(=O)NC[C@@H](C)C#N)[C@H](C)O 618935339 347195305 /nfs/dbraw/zinc/19/53/05/347195305.db2.gz QLCDJQYOIUXHMT-CIUDSAMLSA-N 0 0 198.266 0.669 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N[C@@H](C)CC#N 618935336 347195324 /nfs/dbraw/zinc/19/53/24/347195324.db2.gz FJWPOAUHAWNHRC-WPRPVWTQSA-N 0 0 196.250 0.732 20 30 ACEDRN CCN(CCO)C(=O)CC(C)(C)C#N 618926645 347195330 /nfs/dbraw/zinc/19/53/30/347195330.db2.gz OGKPNVIVOFNIEJ-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN C=CCNC(=O)c1c[nH]nc1[N+](=O)[O-] 618927040 347195333 /nfs/dbraw/zinc/19/53/33/347195333.db2.gz VGMVSXALBHLXKC-UHFFFAOYSA-N 0 0 196.166 0.234 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N[C@H](C)CC#N 618935321 347195354 /nfs/dbraw/zinc/19/53/54/347195354.db2.gz FJWPOAUHAWNHRC-PSASIEDQSA-N 0 0 196.250 0.732 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC[C@H](C)C#N 618935261 347195392 /nfs/dbraw/zinc/19/53/92/347195392.db2.gz AJGMYEBNYVHKAP-PSASIEDQSA-N 0 0 196.250 0.589 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC[C@H](O)C1 618903868 347195395 /nfs/dbraw/zinc/19/53/95/347195395.db2.gz TYDNZBARDPQHKY-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC[C@@H](C)C#N 618935263 347195399 /nfs/dbraw/zinc/19/53/99/347195399.db2.gz AJGMYEBNYVHKAP-WCBMZHEXSA-N 0 0 196.250 0.589 20 30 ACEDRN C[C@H](CO)CNC(=O)CC(C)(C)C#N 618903871 347195404 /nfs/dbraw/zinc/19/54/04/347195404.db2.gz ULOYXJGAFVNOSP-QMMMGPOBSA-N 0 0 198.266 0.671 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC[C@H](C)C#N 618935262 347195408 /nfs/dbraw/zinc/19/54/08/347195408.db2.gz AJGMYEBNYVHKAP-SCZZXKLOSA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N[C@H](C)CC#N 618935332 347195411 /nfs/dbraw/zinc/19/54/11/347195411.db2.gz FJWPOAUHAWNHRC-SCZZXKLOSA-N 0 0 196.250 0.732 20 30 ACEDRN C[C@@H](CO)CNC(=O)CC(C)(C)C#N 618903870 347195467 /nfs/dbraw/zinc/19/54/67/347195467.db2.gz ULOYXJGAFVNOSP-MRVPVSSYSA-N 0 0 198.266 0.671 20 30 ACEDRN Cc1nnnn1C[C@@H](C#N)CCC#N 618953803 347195846 /nfs/dbraw/zinc/19/58/46/347195846.db2.gz OJMFMPZLJWGQDP-MRVPVSSYSA-N 0 0 190.210 0.425 20 30 ACEDRN Cc1nnnn1C[C@H](C#N)CCC#N 618953804 347195851 /nfs/dbraw/zinc/19/58/51/347195851.db2.gz OJMFMPZLJWGQDP-QMMMGPOBSA-N 0 0 190.210 0.425 20 30 ACEDRN CC[C@H](C(=O)NC[C@@H](C)C#N)[C@@H](C)O 618935368 347195863 /nfs/dbraw/zinc/19/58/63/347195863.db2.gz QLCDJQYOIUXHMT-YIZRAAEISA-N 0 0 198.266 0.669 20 30 ACEDRN Cc1nc(C(=O)NC[C@@H](C)C#N)co1 618935495 347195897 /nfs/dbraw/zinc/19/58/97/347195897.db2.gz WUQXMDDKDSFUNI-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN Cc1nc(C(=O)NC[C@H](C)C#N)co1 618935503 347195985 /nfs/dbraw/zinc/19/59/85/347195985.db2.gz WUQXMDDKDSFUNI-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN N#CC1(Cn2nnc(C3CC3)n2)CC1 618965897 347196015 /nfs/dbraw/zinc/19/60/15/347196015.db2.gz PWDCPBFTYSWEPS-UHFFFAOYSA-N 0 0 189.222 0.854 20 30 ACEDRN CC[C@H](C(=O)NC[C@H](C)C#N)[C@H](C)O 618935359 347196097 /nfs/dbraw/zinc/19/60/97/347196097.db2.gz QLCDJQYOIUXHMT-VGMNWLOBSA-N 0 0 198.266 0.669 20 30 ACEDRN C=CCNC(=O)NCc1cnn(C)c1 618948553 347196185 /nfs/dbraw/zinc/19/61/85/347196185.db2.gz ACTXBNIHIMSDDL-UHFFFAOYSA-N 0 0 194.238 0.405 20 30 ACEDRN C=CCC1(NC(=O)CO)CCCC1 619110627 347196706 /nfs/dbraw/zinc/19/67/06/347196706.db2.gz HNDQKWWTVRIGMS-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN N#CCCCN1CC(=O)N(C2CC2)C1 619191126 347196735 /nfs/dbraw/zinc/19/67/35/347196735.db2.gz UUWPVZVUQYCNBH-UHFFFAOYSA-N 0 0 193.250 0.554 20 30 ACEDRN Cc1ccc(O)c(NC(=O)CC#N)n1 619130684 347196749 /nfs/dbraw/zinc/19/67/49/347196749.db2.gz VMTHVAITJJNWBA-UHFFFAOYSA-N 0 0 191.190 0.948 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(CC)CC#N 619259391 347197346 /nfs/dbraw/zinc/19/73/46/347197346.db2.gz MPWXUSUHPXPEGY-SNVBAGLBSA-N 0 0 196.250 0.686 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)CCC#N 619259389 347197350 /nfs/dbraw/zinc/19/73/50/347197350.db2.gz MKZJDSIOPALNDB-SNVBAGLBSA-N 0 0 196.250 0.686 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H](OC)C1CC1 619306113 347197361 /nfs/dbraw/zinc/19/73/61/347197361.db2.gz VPNROUKSSNEXJH-DTWKUNHWSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@H](C(=O)NCCCC#N)C1CC1 619307058 347197410 /nfs/dbraw/zinc/19/74/10/347197410.db2.gz WRHVTDUEEBMFHE-VIFPVBQESA-N 0 0 196.250 0.831 20 30 ACEDRN Cc1noc(C(=O)N[C@@H](C)CC#N)n1 619260734 347197417 /nfs/dbraw/zinc/19/74/17/347197417.db2.gz WHLQAMJOEFHMEG-YFKPBYRVSA-N 0 0 194.194 0.410 20 30 ACEDRN Cc1noc(C(=O)N[C@H](C)CC#N)n1 619260733 347197443 /nfs/dbraw/zinc/19/74/43/347197443.db2.gz WHLQAMJOEFHMEG-RXMQYKEDSA-N 0 0 194.194 0.410 20 30 ACEDRN CCN(CC#N)C(=O)[C@H](OC)C1CC1 619282973 347197458 /nfs/dbraw/zinc/19/74/58/347197458.db2.gz YUVNGGCWCVNWHJ-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H](OC)C1CC1 619306112 347197505 /nfs/dbraw/zinc/19/75/05/347197505.db2.gz VPNROUKSSNEXJH-BDAKNGLRSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H](OC)C1CC1 619306114 347197529 /nfs/dbraw/zinc/19/75/29/347197529.db2.gz VPNROUKSSNEXJH-IUCAKERBSA-N 0 0 196.250 0.830 20 30 ACEDRN CC[C@H](CO)NC(=O)CC(C)(C)C#N 619256899 347197554 /nfs/dbraw/zinc/19/75/54/347197554.db2.gz PGEYEMFSWLINGZ-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN Cc1noc(C(=O)NC[C@@H](C)C#N)n1 619260722 347197557 /nfs/dbraw/zinc/19/75/57/347197557.db2.gz MVGZFBGJXTURRB-YFKPBYRVSA-N 0 0 194.194 0.268 20 30 ACEDRN CO[C@@H](C(=O)NCCCC#N)C1CC1 619307057 347197582 /nfs/dbraw/zinc/19/75/82/347197582.db2.gz WRHVTDUEEBMFHE-SECBINFHSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(CC)CC#N 619259390 347197647 /nfs/dbraw/zinc/19/76/47/347197647.db2.gz MPWXUSUHPXPEGY-JTQLQIEISA-N 0 0 196.250 0.686 20 30 ACEDRN CC[C@@H](CO)NC(=O)CC(C)(C)C#N 619256904 347197675 /nfs/dbraw/zinc/19/76/75/347197675.db2.gz PGEYEMFSWLINGZ-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H](OC)C1CC1 619282974 347197680 /nfs/dbraw/zinc/19/76/80/347197680.db2.gz YUVNGGCWCVNWHJ-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1noc(C(=O)NC[C@H](C)C#N)n1 619260721 347197684 /nfs/dbraw/zinc/19/76/84/347197684.db2.gz MVGZFBGJXTURRB-RXMQYKEDSA-N 0 0 194.194 0.268 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H](OC)C1CC1 619306115 347197691 /nfs/dbraw/zinc/19/76/91/347197691.db2.gz VPNROUKSSNEXJH-RKDXNWHRSA-N 0 0 196.250 0.830 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)CCC#N 619259388 347197694 /nfs/dbraw/zinc/19/76/94/347197694.db2.gz MKZJDSIOPALNDB-JTQLQIEISA-N 0 0 196.250 0.686 20 30 ACEDRN CCn1ccnc1C(=O)N(C)CC#N 619259689 347197698 /nfs/dbraw/zinc/19/76/98/347197698.db2.gz XJMGZWONMHUGPS-UHFFFAOYSA-N 0 0 192.222 0.499 20 30 ACEDRN CN(CC#N)C(=O)c1cncc(O)c1 619259581 347197730 /nfs/dbraw/zinc/19/77/30/347197730.db2.gz CFSPCADOSSSJBX-UHFFFAOYSA-N 0 0 191.190 0.383 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@@H]2C[C@@H]2C1 619339851 347198190 /nfs/dbraw/zinc/19/81/90/347198190.db2.gz UPKBOQGKXSYPQD-KKZNHRDASA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC[C@H]2C[C@H]2C1 619339853 347198240 /nfs/dbraw/zinc/19/82/40/347198240.db2.gz UPKBOQGKXSYPQD-QXEWZRGKSA-N 0 0 195.262 0.792 20 30 ACEDRN N#Cc1ccc(C[C@H](C#N)C(N)=O)cc1 619352233 347198657 /nfs/dbraw/zinc/19/86/57/347198657.db2.gz YKANQFRAOIPJAT-SNVBAGLBSA-N 0 0 199.213 0.726 20 30 ACEDRN N#Cc1ccc(C[C@@H](C#N)C(N)=O)cc1 619352226 347198739 /nfs/dbraw/zinc/19/87/39/347198739.db2.gz YKANQFRAOIPJAT-JTQLQIEISA-N 0 0 199.213 0.726 20 30 ACEDRN CCN(CCC#N)C(=O)CC(C)(C)O 619362596 347199074 /nfs/dbraw/zinc/19/90/74/347199074.db2.gz HPIJCPIKBROIFT-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN CCC[C@H](C#N)NC(=O)CC(C)(C)O 619364458 347199078 /nfs/dbraw/zinc/19/90/78/347199078.db2.gz ZEVPGSOMCLWSFP-MRVPVSSYSA-N 0 0 198.266 0.956 20 30 ACEDRN CO[C@@H](C(=O)N(C)CCC#N)C1CC1 619362580 347199092 /nfs/dbraw/zinc/19/90/92/347199092.db2.gz GQSYEIINJIXXSX-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@@H](C(=O)N[C@@H](C)CC#N)C1CC1 619364486 347199095 /nfs/dbraw/zinc/19/90/95/347199095.db2.gz GNCCGEMTJWKZPV-IONNQARKSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)CC(C)(C)O 619362748 347199101 /nfs/dbraw/zinc/19/91/01/347199101.db2.gz ZEYJDOPBNJQRCJ-MRVPVSSYSA-N 0 0 198.266 0.765 20 30 ACEDRN CO[C@H](C(=O)N(C)CCC#N)C1CC1 619362582 347199129 /nfs/dbraw/zinc/19/91/29/347199129.db2.gz GQSYEIINJIXXSX-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@H](C(=O)N[C@H](C)CC#N)C1CC1 619364484 347199134 /nfs/dbraw/zinc/19/91/34/347199134.db2.gz GNCCGEMTJWKZPV-APPZFPTMSA-N 0 0 196.250 0.830 20 30 ACEDRN N#CCNC(=O)Cc1ncccc1F 619364336 347199144 /nfs/dbraw/zinc/19/91/44/347199144.db2.gz OCGKQWLIHRDREE-UHFFFAOYSA-N 0 0 193.181 0.403 20 30 ACEDRN CO[C@@H](C(=O)N[C@H](C)CC#N)C1CC1 619364487 347199159 /nfs/dbraw/zinc/19/91/59/347199159.db2.gz GNCCGEMTJWKZPV-VXNVDRBHSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)CC(C)(C)O 619362751 347199188 /nfs/dbraw/zinc/19/91/88/347199188.db2.gz ZEYJDOPBNJQRCJ-QMMMGPOBSA-N 0 0 198.266 0.765 20 30 ACEDRN CC(C)(O)CC(=O)N(CC#N)CC#N 619364297 347199211 /nfs/dbraw/zinc/19/92/11/347199211.db2.gz MAKYJMNOLXURIF-UHFFFAOYSA-N 0 0 195.222 0.023 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)CC(C)(C)O 619364459 347199224 /nfs/dbraw/zinc/19/92/24/347199224.db2.gz ZEVPGSOMCLWSFP-QMMMGPOBSA-N 0 0 198.266 0.956 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)CC(C)(C)O 619363947 347199235 /nfs/dbraw/zinc/19/92/35/347199235.db2.gz AIPWPFKXXASRAJ-JTQLQIEISA-N 0 0 198.266 0.956 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)CC(C)(C)O 619363950 347199242 /nfs/dbraw/zinc/19/92/42/347199242.db2.gz AIPWPFKXXASRAJ-SNVBAGLBSA-N 0 0 198.266 0.956 20 30 ACEDRN CO[C@H](C(=O)N[C@@H](C)CC#N)C1CC1 619364485 347199298 /nfs/dbraw/zinc/19/92/98/347199298.db2.gz GNCCGEMTJWKZPV-CBAPKCEASA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)(O)CC(=O)N(CC#N)C1CC1 619364544 347199315 /nfs/dbraw/zinc/19/93/15/347199315.db2.gz FBPULJKVJUQBJC-UHFFFAOYSA-N 0 0 196.250 0.662 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)CC(C)(C)O 619372116 347199633 /nfs/dbraw/zinc/19/96/33/347199633.db2.gz NRRGFEWPCRFKHG-MRVPVSSYSA-N 0 0 198.266 0.812 20 30 ACEDRN CO[C@@H](C(=O)NC(C)(C)C#N)C1CC1 619423553 347199682 /nfs/dbraw/zinc/19/96/82/347199682.db2.gz JFQCYCCNIIVACB-MRVPVSSYSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@H](C(=O)NC[C@H](C)C#N)C1CC1 619371741 347199688 /nfs/dbraw/zinc/19/96/88/347199688.db2.gz BGRZAABPRPXWIF-APPZFPTMSA-N 0 0 196.250 0.687 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)CC(C)(C)O 619372122 347199695 /nfs/dbraw/zinc/19/96/95/347199695.db2.gz NRRGFEWPCRFKHG-QMMMGPOBSA-N 0 0 198.266 0.812 20 30 ACEDRN CO[C@@H](C(=O)NC[C@H](C)C#N)C1CC1 619371746 347199709 /nfs/dbraw/zinc/19/97/09/347199709.db2.gz BGRZAABPRPXWIF-VXNVDRBHSA-N 0 0 196.250 0.687 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H]2C[C@@H]2C1 619373125 347199742 /nfs/dbraw/zinc/19/97/42/347199742.db2.gz SYZBMQYDVXDBFY-HLTSFMKQSA-N 0 0 181.235 0.402 20 30 ACEDRN CC(C)(O)CC(=O)NCCCCC#N 619367614 347199759 /nfs/dbraw/zinc/19/97/59/347199759.db2.gz UEBVSNSLBCQNJF-UHFFFAOYSA-N 0 0 198.266 0.957 20 30 ACEDRN CO[C@@H](C(=O)NC[C@@H](C)C#N)C1CC1 619371744 347199766 /nfs/dbraw/zinc/19/97/66/347199766.db2.gz BGRZAABPRPXWIF-IONNQARKSA-N 0 0 196.250 0.687 20 30 ACEDRN CO[C@H](C(=O)NC(C)(C)C#N)C1CC1 619423554 347199800 /nfs/dbraw/zinc/19/98/00/347199800.db2.gz JFQCYCCNIIVACB-QMMMGPOBSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)(O)CC(=O)NCC(C)(C)C#N 619387739 347199860 /nfs/dbraw/zinc/19/98/60/347199860.db2.gz IBWGRJRSVYDHMN-UHFFFAOYSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)CC(C)(C)O 619367629 347199824 /nfs/dbraw/zinc/19/98/24/347199824.db2.gz ZKCKCVBXKROXBZ-MRVPVSSYSA-N 0 0 198.266 0.908 20 30 ACEDRN CC[C@H](CC#N)NC(=O)CC(C)(C)O 619389560 347199869 /nfs/dbraw/zinc/19/98/69/347199869.db2.gz ZBEMZHMTZZSNJC-MRVPVSSYSA-N 0 0 198.266 0.956 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H]2C[C@H]2C1 619373121 347199900 /nfs/dbraw/zinc/19/99/00/347199900.db2.gz SYZBMQYDVXDBFY-CIUDSAMLSA-N 0 0 181.235 0.402 20 30 ACEDRN CO[C@H](C(=O)NC[C@@H](C)C#N)C1CC1 619371743 347199922 /nfs/dbraw/zinc/19/99/22/347199922.db2.gz BGRZAABPRPXWIF-CBAPKCEASA-N 0 0 196.250 0.687 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)CC(C)(C)O 619367632 347199937 /nfs/dbraw/zinc/19/99/37/347199937.db2.gz ZKCKCVBXKROXBZ-QMMMGPOBSA-N 0 0 198.266 0.908 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)CC(C)(C)O 619389561 347199959 /nfs/dbraw/zinc/19/99/59/347199959.db2.gz ZBEMZHMTZZSNJC-QMMMGPOBSA-N 0 0 198.266 0.956 20 30 ACEDRN CC1(C#N)CN(c2ccc(C#N)nn2)C1 619504744 347200329 /nfs/dbraw/zinc/20/03/29/347200329.db2.gz HOQYGKFFPGVKGF-UHFFFAOYSA-N 0 0 199.217 0.698 20 30 ACEDRN CC1(C#N)CN(c2ncc(F)cn2)C1 619504757 347200364 /nfs/dbraw/zinc/20/03/64/347200364.db2.gz OGLBFELUNUCYNZ-UHFFFAOYSA-N 0 0 192.197 0.966 20 30 ACEDRN N#CCC(=O)N[C@@H](CO)CC1CCC1 619450848 347200431 /nfs/dbraw/zinc/20/04/31/347200431.db2.gz LRCSRIPNZTWMIZ-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN COCCC1(NC(=O)CC#N)CCC1 619451431 347200439 /nfs/dbraw/zinc/20/04/39/347200439.db2.gz WYLKWQXPVWDKAW-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C=CCCC(=O)N(C)[C@H](C)C(=O)OC 619451260 347200460 /nfs/dbraw/zinc/20/04/60/347200460.db2.gz YZSGGQSBIKUXKU-MRVPVSSYSA-N 0 0 199.250 0.973 20 30 ACEDRN COC(=O)[C@@H](C)N(C)C(=O)[C@H](C)C#N 619451244 347200499 /nfs/dbraw/zinc/20/04/99/347200499.db2.gz HWYVNUODLFILID-RNFRBKRXSA-N 0 0 198.222 0.166 20 30 ACEDRN COC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)C#N 619451243 347200506 /nfs/dbraw/zinc/20/05/06/347200506.db2.gz HWYVNUODLFILID-NKWVEPMBSA-N 0 0 198.222 0.166 20 30 ACEDRN CC1(C#N)CN(c2nccnc2C#N)C1 619504749 347200568 /nfs/dbraw/zinc/20/05/68/347200568.db2.gz JIWSZVSDYRZAKQ-UHFFFAOYSA-N 0 0 199.217 0.698 20 30 ACEDRN N#C[C@@]1(F)CCN(Cc2c[nH]cn2)C1 619511284 347201090 /nfs/dbraw/zinc/20/10/90/347201090.db2.gz BJAMYZVNPOUAAG-VIFPVBQESA-N 0 0 194.213 0.847 20 30 ACEDRN C[C@@H]1CN(CC#N)C[C@@]2(CCOC2)O1 619516421 347201118 /nfs/dbraw/zinc/20/11/18/347201118.db2.gz YZNLAALXRYMEQS-NXEZZACHSA-N 0 0 196.250 0.390 20 30 ACEDRN CC1(C#N)CN(C(=O)c2cnco2)C1 619510499 347201128 /nfs/dbraw/zinc/20/11/28/347201128.db2.gz VNFBQILTOBAHTF-UHFFFAOYSA-N 0 0 191.190 0.660 20 30 ACEDRN C[C@@H]1CN(CC#N)C[C@]2(CCOC2)O1 619516424 347201252 /nfs/dbraw/zinc/20/12/52/347201252.db2.gz YZNLAALXRYMEQS-ZJUUUORDSA-N 0 0 196.250 0.390 20 30 ACEDRN CC#CCN1C[C@@H](F)C[C@H]1C(=O)OC 619513805 347201295 /nfs/dbraw/zinc/20/12/95/347201295.db2.gz ZBLPGZBUXIDELO-IUCAKERBSA-N 0 0 199.225 0.595 20 30 ACEDRN C[C@H]1CN(CC#N)C[C@]2(CCOC2)O1 619516422 347201354 /nfs/dbraw/zinc/20/13/54/347201354.db2.gz YZNLAALXRYMEQS-UWVGGRQHSA-N 0 0 196.250 0.390 20 30 ACEDRN C[C@H]1CN(CC#N)C[C@@]2(CCOC2)O1 619516423 347201359 /nfs/dbraw/zinc/20/13/59/347201359.db2.gz YZNLAALXRYMEQS-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN N#C[C@@H]1CN(Cc2c[nH]cn2)CCO1 619510884 347201386 /nfs/dbraw/zinc/20/13/86/347201386.db2.gz YYBYXKYNMHKVJB-SECBINFHSA-N 0 0 192.222 0.134 20 30 ACEDRN COCCCC(=O)N1CC(C)(C#N)C1 619510600 347201403 /nfs/dbraw/zinc/20/14/03/347201403.db2.gz LTZWKCUQOGAVKA-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CCCOCC(=O)N1CC(C)(C#N)C1 619510616 347201404 /nfs/dbraw/zinc/20/14/04/347201404.db2.gz YDPHRTLASMVJKB-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COCC#CCN(C)[C@H](C)C(=O)OC 619512346 347201444 /nfs/dbraw/zinc/20/14/44/347201444.db2.gz MBMDHYQMDKWGEU-SECBINFHSA-N 0 0 199.250 0.130 20 30 ACEDRN CC1(C#N)CN(C(=O)c2cocn2)C1 619510685 347201485 /nfs/dbraw/zinc/20/14/85/347201485.db2.gz YQRRKMSBROFGCC-UHFFFAOYSA-N 0 0 191.190 0.660 20 30 ACEDRN N#C[C@]1(F)CCN(Cc2c[nH]cn2)C1 619511283 347201502 /nfs/dbraw/zinc/20/15/02/347201502.db2.gz BJAMYZVNPOUAAG-SECBINFHSA-N 0 0 194.213 0.847 20 30 ACEDRN N#CC1(CNC(=O)NCC2CC2)CC1 619525463 347201528 /nfs/dbraw/zinc/20/15/28/347201528.db2.gz HFQFHMLSAZOCLQ-UHFFFAOYSA-N 0 0 193.250 0.999 20 30 ACEDRN CCOCCC(=O)N1CC(C)(C#N)C1 619510436 347201531 /nfs/dbraw/zinc/20/15/31/347201531.db2.gz YDTPLEWWGYIPRA-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN COCCNC(=O)NCC1(C#N)CC1 619525394 347201549 /nfs/dbraw/zinc/20/15/49/347201549.db2.gz MZHSRNUQNCAKFE-UHFFFAOYSA-N 0 0 197.238 0.236 20 30 ACEDRN N#C[C@H]1COCCN1Cc1c[nH]cn1 619511098 347201551 /nfs/dbraw/zinc/20/15/51/347201551.db2.gz ICFMZTGJCGJXSG-VIFPVBQESA-N 0 0 192.222 0.134 20 30 ACEDRN CCO[C@@H](C)C(=O)NCC1(C#N)CC1 619545979 347201839 /nfs/dbraw/zinc/20/18/39/347201839.db2.gz MTJKPIHRBDULFP-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(O)CC(=O)NCC1(C#N)CC1 619545526 347201898 /nfs/dbraw/zinc/20/18/98/347201898.db2.gz FKMVJHLQDAUACI-UHFFFAOYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H](OC)C(=O)NCC1(C#N)CC1 619546870 347201923 /nfs/dbraw/zinc/20/19/23/347201923.db2.gz GLZJXBMTHYVUPF-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CC1(CNC(=O)[C@@H]2CCCO2)CC1 619545784 347201965 /nfs/dbraw/zinc/20/19/65/347201965.db2.gz WGYMWHGSECYDIV-QMMMGPOBSA-N 0 0 194.234 0.585 20 30 ACEDRN C=CCOCC(=O)NCC1(C#N)CC1 619545324 347201989 /nfs/dbraw/zinc/20/19/89/347201989.db2.gz MFGZALANHBJOMV-UHFFFAOYSA-N 0 0 194.234 0.609 20 30 ACEDRN CCO[C@H](C)C(=O)NCC1(C#N)CC1 619545978 347201998 /nfs/dbraw/zinc/20/19/98/347201998.db2.gz MTJKPIHRBDULFP-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CCCOCC(=O)NCC1(C#N)CC1 619546330 347202030 /nfs/dbraw/zinc/20/20/30/347202030.db2.gz CASPLUJRJUZFAH-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN CC1(C(=O)NCC2(C#N)CC2)COC1 619546204 347202036 /nfs/dbraw/zinc/20/20/36/347202036.db2.gz UXFLLDHPZRHMSK-UHFFFAOYSA-N 0 0 194.234 0.443 20 30 ACEDRN N#CC1(CNC(=O)c2ccn[nH]2)CC1 619546861 347202042 /nfs/dbraw/zinc/20/20/42/347202042.db2.gz BMFMZKVABSDXGW-UHFFFAOYSA-N 0 0 190.206 0.443 20 30 ACEDRN CC(C)OCC(=O)NCC1(C#N)CC1 619546342 347202177 /nfs/dbraw/zinc/20/21/77/347202177.db2.gz DJLUUCOFNZTEFS-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CC1(CNC(=O)c2cn[nH]c2)CC1 619545850 347202181 /nfs/dbraw/zinc/20/21/81/347202181.db2.gz HPGOQNJCRHZMSX-UHFFFAOYSA-N 0 0 190.206 0.443 20 30 ACEDRN CCOCCC(=O)NCC1(C#N)CC1 619545694 347202253 /nfs/dbraw/zinc/20/22/53/347202253.db2.gz VRXRHVUVKDWOQR-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CC1(CNC(=O)c2cnco2)CC1 619546882 347202258 /nfs/dbraw/zinc/20/22/58/347202258.db2.gz KCDFNWUXLKRCIJ-UHFFFAOYSA-N 0 0 191.190 0.708 20 30 ACEDRN N#CC1(CNC(=O)[C@H]2CCCO2)CC1 619545783 347202268 /nfs/dbraw/zinc/20/22/68/347202268.db2.gz WGYMWHGSECYDIV-MRVPVSSYSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CC1(CNC(=O)c2ccon2)CC1 619545971 347202272 /nfs/dbraw/zinc/20/22/72/347202272.db2.gz KZARANKVSJDCQU-UHFFFAOYSA-N 0 0 191.190 0.708 20 30 ACEDRN N#CC1(CNC(=O)NCCCF)CC1 619533621 347202311 /nfs/dbraw/zinc/20/23/11/347202311.db2.gz MFAWXNOTKIYTRQ-UHFFFAOYSA-N 0 0 199.229 0.949 20 30 ACEDRN COCCCC(=O)NCC1(C#N)CC1 619545552 347202316 /nfs/dbraw/zinc/20/23/16/347202316.db2.gz KQPSSOLZPRMYLL-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CC1(CNC(=O)[C@@H]2CCOC2)CC1 619546343 347202321 /nfs/dbraw/zinc/20/23/21/347202321.db2.gz DJPRCFHHMHWMIK-MRVPVSSYSA-N 0 0 194.234 0.443 20 30 ACEDRN N#CC1(CNC(=O)c2cocn2)CC1 619545626 347202325 /nfs/dbraw/zinc/20/23/25/347202325.db2.gz GMWNYVCICDXUFH-UHFFFAOYSA-N 0 0 191.190 0.708 20 30 ACEDRN N#CC1(CNC(=O)C2(O)CCC2)CC1 619545746 347202335 /nfs/dbraw/zinc/20/23/35/347202335.db2.gz JLSUTWXRTRWUIK-UHFFFAOYSA-N 0 0 194.234 0.321 20 30 ACEDRN N#CC1(CNC(=O)[C@H]2CCOC2)CC1 619546344 347202351 /nfs/dbraw/zinc/20/23/51/347202351.db2.gz DJPRCFHHMHWMIK-QMMMGPOBSA-N 0 0 194.234 0.443 20 30 ACEDRN N#CC1(CNC(=O)N2CC(F)C2)CC1 619534145 347202374 /nfs/dbraw/zinc/20/23/74/347202374.db2.gz WJHVMNTUXGVHMM-UHFFFAOYSA-N 0 0 197.213 0.653 20 30 ACEDRN CC[C@H](OC)C(=O)NCC1(C#N)CC1 619546871 347202382 /nfs/dbraw/zinc/20/23/82/347202382.db2.gz GLZJXBMTHYVUPF-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)C(=O)NCC1(C#N)CC1 619545565 347202414 /nfs/dbraw/zinc/20/24/14/347202414.db2.gz QKZUMUBQZICVAU-UHFFFAOYSA-N 0 0 191.234 0.956 20 30 ACEDRN N#CC1(CNC(=O)c2cnc[nH]2)CC1 619545327 347202424 /nfs/dbraw/zinc/20/24/24/347202424.db2.gz ODVXBRCKEARSBO-UHFFFAOYSA-N 0 0 190.206 0.443 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC1(C#N)CC1 619582584 347202540 /nfs/dbraw/zinc/20/25/40/347202540.db2.gz OAGYYUATCZUBMH-VIFPVBQESA-N 0 0 194.234 0.486 20 30 ACEDRN N#CCNC(=O)c1conc1C1CC1 619568556 347202583 /nfs/dbraw/zinc/20/25/83/347202583.db2.gz RHCGDPNENVEWNS-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN N#CCC1(CNC(=O)NCCF)CC1 619560652 347202611 /nfs/dbraw/zinc/20/26/11/347202611.db2.gz KUIVTKGVZRWGOC-UHFFFAOYSA-N 0 0 199.229 0.949 20 30 ACEDRN Cc1nnc(CN2CC(C)(C#N)C2)o1 619569464 347202616 /nfs/dbraw/zinc/20/26/16/347202616.db2.gz KJCBVPAMENAPMA-UHFFFAOYSA-N 0 0 192.222 0.724 20 30 ACEDRN C=CCNC(=O)CN1CC(C)(C#N)C1 619569398 347202626 /nfs/dbraw/zinc/20/26/26/347202626.db2.gz RVCSANVDZPJOIF-UHFFFAOYSA-N 0 0 193.250 0.134 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC1(C#N)CC1 619582583 347202631 /nfs/dbraw/zinc/20/26/31/347202631.db2.gz OAGYYUATCZUBMH-SECBINFHSA-N 0 0 194.234 0.486 20 30 ACEDRN N#CCNC(=O)c1cccc(CO)c1 619581922 347202649 /nfs/dbraw/zinc/20/26/49/347202649.db2.gz WLFJQBWMPNMQHX-UHFFFAOYSA-N 0 0 190.202 0.432 20 30 ACEDRN CCCNC(=O)CN1CC(C)(C#N)C1 619569412 347202702 /nfs/dbraw/zinc/20/27/02/347202702.db2.gz VJNWTMJWUHVUBQ-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CCOC(=O)[C@H](C)N1CC(C)(C#N)C1 619569426 347202707 /nfs/dbraw/zinc/20/27/07/347202707.db2.gz YZDZLIZRZCVHAV-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCOC(=O)[C@@H](C)N1CC(C)(C#N)C1 619569425 347202746 /nfs/dbraw/zinc/20/27/46/347202746.db2.gz YZDZLIZRZCVHAV-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1oc(C#N)cc1C(=O)NCC#N 619550029 347202781 /nfs/dbraw/zinc/20/27/81/347202781.db2.gz ICRIWLDWPIZWHX-UHFFFAOYSA-N 0 0 189.174 0.713 20 30 ACEDRN C[C@H](C(=O)N(C)C)N1CC(C)(C#N)C1 619569393 347202790 /nfs/dbraw/zinc/20/27/90/347202790.db2.gz QYLNPVMPQQJRGH-MRVPVSSYSA-N 0 0 195.266 0.309 20 30 ACEDRN CN1CC[C@@H](N2CC(C)(C#N)C2)C1=O 619569469 347202795 /nfs/dbraw/zinc/20/27/95/347202795.db2.gz KXVFBTPHXVRXMH-MRVPVSSYSA-N 0 0 193.250 0.063 20 30 ACEDRN CC1(C#N)CN(CC(=O)NC2CC2)C1 619569382 347202830 /nfs/dbraw/zinc/20/28/30/347202830.db2.gz LIWFMCWGSBCUSB-UHFFFAOYSA-N 0 0 193.250 0.110 20 30 ACEDRN CC1(C#N)CN(CCn2cccn2)C1 619569483 347202876 /nfs/dbraw/zinc/20/28/76/347202876.db2.gz QRSZIEVJZRPDNG-UHFFFAOYSA-N 0 0 190.250 0.729 20 30 ACEDRN Cc1nc(CN2CC(C)(C#N)C2)no1 619569381 347202882 /nfs/dbraw/zinc/20/28/82/347202882.db2.gz JGLNPLYGFVBERQ-UHFFFAOYSA-N 0 0 192.222 0.724 20 30 ACEDRN Cn1cnnc1CN1CC(C)(C#N)C1 619569416 347202895 /nfs/dbraw/zinc/20/28/95/347202895.db2.gz WAHLIEFDMABWII-UHFFFAOYSA-N 0 0 191.238 0.161 20 30 ACEDRN CN1CC[C@H](N2CC(C)(C#N)C2)C1=O 619569470 347202941 /nfs/dbraw/zinc/20/29/41/347202941.db2.gz KXVFBTPHXVRXMH-QMMMGPOBSA-N 0 0 193.250 0.063 20 30 ACEDRN C[C@@H](C(=O)N(C)C)N1CC(C)(C#N)C1 619569394 347202990 /nfs/dbraw/zinc/20/29/90/347202990.db2.gz QYLNPVMPQQJRGH-QMMMGPOBSA-N 0 0 195.266 0.309 20 30 ACEDRN CC(C)NC(=O)CN1CC(C)(C#N)C1 619569446 347203036 /nfs/dbraw/zinc/20/30/36/347203036.db2.gz DOQZUNQNAPMSCE-UHFFFAOYSA-N 0 0 195.266 0.356 20 30 ACEDRN COC(=O)CCCN1CC(C)(C#N)C1 619569490 347203132 /nfs/dbraw/zinc/20/31/32/347203132.db2.gz SQCZBUKDXBKQKA-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@H](O)CN(CC#N)C1CC1 619620312 347203466 /nfs/dbraw/zinc/20/34/66/347203466.db2.gz QTWMLJOSBIJMTC-ZETCQYMHSA-N 0 0 154.213 0.355 20 30 ACEDRN C[C@@H](O)CN(CC#N)C1CC1 619620311 347203513 /nfs/dbraw/zinc/20/35/13/347203513.db2.gz QTWMLJOSBIJMTC-SSDOTTSWSA-N 0 0 154.213 0.355 20 30 ACEDRN Cc1c[nH]nc1C(=O)NC1(C#N)CC1 619670148 347204391 /nfs/dbraw/zinc/20/43/91/347204391.db2.gz YOTJZLOEEJYDCI-UHFFFAOYSA-N 0 0 190.206 0.504 20 30 ACEDRN CCOCC1(C(=O)N(C)CC#N)CC1 619669197 347204452 /nfs/dbraw/zinc/20/44/52/347204452.db2.gz SWZPUFYAETXDLB-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#CCCN1CCOC[C@]12CCOC2 619655641 347204455 /nfs/dbraw/zinc/20/44/55/347204455.db2.gz ZNGAIHWJBPMFBT-SNVBAGLBSA-N 0 0 196.250 0.391 20 30 ACEDRN CCOCC1(C(=O)N[C@@H](C)C#N)CC1 619657099 347204462 /nfs/dbraw/zinc/20/44/62/347204462.db2.gz RJPCVROHFOZVQT-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCN1CCOC[C@@]12CCOC2 619655640 347204568 /nfs/dbraw/zinc/20/45/68/347204568.db2.gz ZNGAIHWJBPMFBT-JTQLQIEISA-N 0 0 196.250 0.391 20 30 ACEDRN Cn1cnc(=O)n1CCC(C)(C)C#N 619698322 347204579 /nfs/dbraw/zinc/20/45/79/347204579.db2.gz OKKDPQATHLLJHO-UHFFFAOYSA-N 0 0 194.238 0.522 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N(C)CC#N 619723603 347205097 /nfs/dbraw/zinc/20/50/97/347205097.db2.gz MEXOKIDRITWTFC-YIZRAAEISA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1O[C@H](C)C[C@@H]1C 619705906 347205105 /nfs/dbraw/zinc/20/51/05/347205105.db2.gz CJVQBUVVWRUMIO-MAUMQABQSA-N 0 0 196.250 0.828 20 30 ACEDRN CN(CCOCCO)CC1(C#N)CC1 619725005 347205221 /nfs/dbraw/zinc/20/52/21/347205221.db2.gz LYGPGERKTFCCNQ-UHFFFAOYSA-N 0 0 198.266 0.231 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1O[C@H](C)C[C@H]1C 619705908 347205262 /nfs/dbraw/zinc/20/52/62/347205262.db2.gz CJVQBUVVWRUMIO-XAVMHZPKSA-N 0 0 196.250 0.828 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1O[C@H](C)C[C@@H]1C 619705907 347205275 /nfs/dbraw/zinc/20/52/75/347205275.db2.gz CJVQBUVVWRUMIO-RBXMUDONSA-N 0 0 196.250 0.828 20 30 ACEDRN C=C[C@H](C(=O)OC)N(C)C1CC(O)C1 619721162 347205336 /nfs/dbraw/zinc/20/53/36/347205336.db2.gz BQWQUAFJHYUWJH-AMDVSUOASA-N 0 0 199.250 0.169 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@H]1C(=O)N(C)CC#N 619723600 347205354 /nfs/dbraw/zinc/20/53/54/347205354.db2.gz MEXOKIDRITWTFC-DJLDLDEBSA-N 0 0 196.250 0.782 20 30 ACEDRN Cc1nnc(N(C)C[C@@H](C)C#N)n1C 619739530 347205367 /nfs/dbraw/zinc/20/53/67/347205367.db2.gz LJLGRUQTJRCHOC-ZETCQYMHSA-N 0 0 193.254 0.719 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@@H](C(=O)N(C)CC#N)O1 619723601 347205416 /nfs/dbraw/zinc/20/54/16/347205416.db2.gz MEXOKIDRITWTFC-HLTSFMKQSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@H](C(=O)N(C)CC#N)O1 619723602 347205425 /nfs/dbraw/zinc/20/54/25/347205425.db2.gz MEXOKIDRITWTFC-IWSPIJDZSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1O[C@H](C)C[C@H]1C 619705905 347205429 /nfs/dbraw/zinc/20/54/29/347205429.db2.gz CJVQBUVVWRUMIO-BZNPZCIMSA-N 0 0 196.250 0.828 20 30 ACEDRN Cc1nnc(N(C)C[C@H](C)C#N)n1C 619739529 347205556 /nfs/dbraw/zinc/20/55/56/347205556.db2.gz LJLGRUQTJRCHOC-SSDOTTSWSA-N 0 0 193.254 0.719 20 30 ACEDRN C=C[C@@H](C(=O)OC)N(C)C1CC(O)C1 619721163 347205601 /nfs/dbraw/zinc/20/56/01/347205601.db2.gz BQWQUAFJHYUWJH-HACHORDNSA-N 0 0 199.250 0.169 20 30 ACEDRN C=CCNC(=O)NCc1cc(C)on1 619939050 347206355 /nfs/dbraw/zinc/20/63/55/347206355.db2.gz ALABUMQXJJNNSZ-UHFFFAOYSA-N 0 0 195.222 0.968 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1=CCCC1 620008875 347207081 /nfs/dbraw/zinc/20/70/81/347207081.db2.gz ZLUSZAHKTMWHHA-SECBINFHSA-N 0 0 181.235 0.760 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1=CCCC1 620008876 347207488 /nfs/dbraw/zinc/20/74/88/347207488.db2.gz ZLUSZAHKTMWHHA-VIFPVBQESA-N 0 0 181.235 0.760 20 30 ACEDRN C=CCCC(=O)NC1([C@@H](C)O)CC1 620067102 347207768 /nfs/dbraw/zinc/20/77/68/347207768.db2.gz NWAIOIZYPJOQEB-MRVPVSSYSA-N 0 0 183.251 0.982 20 30 ACEDRN C=CCCC(=O)NC1([C@H](C)O)CC1 620067103 347207791 /nfs/dbraw/zinc/20/77/91/347207791.db2.gz NWAIOIZYPJOQEB-QMMMGPOBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=CCOCC(=O)NC1([C@H](C)O)CC1 620067589 347207837 /nfs/dbraw/zinc/20/78/37/347207837.db2.gz MQUQNKYQSCLWPK-QMMMGPOBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCOCC(=O)NC1([C@@H](C)O)CC1 620067581 347207987 /nfs/dbraw/zinc/20/79/87/347207987.db2.gz MQUQNKYQSCLWPK-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@]1(C)CC1(C)C 620075215 347208556 /nfs/dbraw/zinc/20/85/56/347208556.db2.gz RCGRVNHSGNLARR-GMSGAONNSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@]1(C)CC1(C)C 620075234 347208559 /nfs/dbraw/zinc/20/85/59/347208559.db2.gz RCGRVNHSGNLARR-XCBNKYQSSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@]1(C)CC1(C)C 620075233 347208820 /nfs/dbraw/zinc/20/88/20/347208820.db2.gz RCGRVNHSGNLARR-OIBJUYFYSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@]1(C)CC1(C)C 620075235 347209014 /nfs/dbraw/zinc/20/90/14/347209014.db2.gz RCGRVNHSGNLARR-XVKPBYJWSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCCOCC(=O)N1CCOCC1 620159213 347210431 /nfs/dbraw/zinc/21/04/31/347210431.db2.gz OZXCBZRFIAIQNA-UHFFFAOYSA-N 0 0 199.250 0.438 20 30 ACEDRN C=CCCOCC(=O)Nc1nc[nH]n1 620185644 347210802 /nfs/dbraw/zinc/21/08/02/347210802.db2.gz SPKPYTBSCNYQRL-UHFFFAOYSA-N 0 0 196.210 0.336 20 30 ACEDRN C=CCCOCC(=O)Nc1cn[nH]c1 620185410 347211137 /nfs/dbraw/zinc/21/11/37/347211137.db2.gz PCRCUIRJZWWGCW-UHFFFAOYSA-N 0 0 195.222 0.941 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H]1C[C@]1(C)OC 620548057 347213777 /nfs/dbraw/zinc/21/37/77/347213777.db2.gz NQQBZTCZAPUQLT-QNSHHTMESA-N 0 0 199.250 0.217 20 30 ACEDRN C=CCNC(=O)CCCn1ccnc1 620499924 347213809 /nfs/dbraw/zinc/21/38/09/347213809.db2.gz JJCRGPCADRISOL-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1C[C@]1(C)OC 620548056 347213983 /nfs/dbraw/zinc/21/39/83/347213983.db2.gz NQQBZTCZAPUQLT-JEZHCXPESA-N 0 0 199.250 0.217 20 30 ACEDRN C=CCOCC(=O)N[C@@H]1C[C@]1(C)OC 620558292 347214580 /nfs/dbraw/zinc/21/45/80/347214580.db2.gz QDCNALKXVDDBPS-SCZZXKLOSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CCCOC1 620590381 347215182 /nfs/dbraw/zinc/21/51/82/347215182.db2.gz ULDGYNKAFDWRPZ-RKDXNWHRSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1occc1C 620589988 347215186 /nfs/dbraw/zinc/21/51/86/347215186.db2.gz OMDHBWXKUUOZLW-MRVPVSSYSA-N 0 0 195.218 0.865 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1coc(C)n1 620590879 347215220 /nfs/dbraw/zinc/21/52/20/347215220.db2.gz GMTFSBKYKUEIQX-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=C[C@H](CO)NC(=O)C[C@H]1CCCO1 620590121 347215267 /nfs/dbraw/zinc/21/52/67/347215267.db2.gz FIPIPDHAORFFHB-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cccn1C 620589942 347215288 /nfs/dbraw/zinc/21/52/88/347215288.db2.gz DBJJHONFYIVTEC-MRVPVSSYSA-N 0 0 194.234 0.302 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ocnc1C 620590655 347215294 /nfs/dbraw/zinc/21/52/94/347215294.db2.gz DTCUFRKRLMZBFZ-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@]1(C)CCOC1 620590873 347215299 /nfs/dbraw/zinc/21/52/99/347215299.db2.gz GBNLITRZRQRDHO-SCZZXKLOSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)COCC1CC1 620590127 347215325 /nfs/dbraw/zinc/21/53/25/347215325.db2.gz GQTLVTCGVGBUEB-SECBINFHSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1OCC 620590113 347215328 /nfs/dbraw/zinc/21/53/28/347215328.db2.gz BCRZDYNSMCZQKD-VGMNWLOBSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CCO[C@H]1C 620590905 347215338 /nfs/dbraw/zinc/21/53/38/347215338.db2.gz LAVNMRLOVXRNMT-DJLDLDEBSA-N 0 0 199.250 0.075 20 30 ACEDRN C=CCCOCC(=O)N[C@H](C=C)CO 620590376 347215341 /nfs/dbraw/zinc/21/53/41/347215341.db2.gz TUHUXHRTNGPECP-SECBINFHSA-N 0 0 199.250 0.242 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1[C@H]2CCC[C@H]21 620590664 347215347 /nfs/dbraw/zinc/21/53/47/347215347.db2.gz GBOXOGWCZZZIJC-IMSYWVGJSA-N 0 0 195.262 0.696 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCCC#CC 620590902 347215350 /nfs/dbraw/zinc/21/53/50/347215350.db2.gz KCNMCJJNAJDQIT-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN C=C[C@H](CO)NC(=O)C[C@@H]1CCCO1 620590120 347215360 /nfs/dbraw/zinc/21/53/60/347215360.db2.gz FIPIPDHAORFFHB-BDAKNGLRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ncoc1C 620590332 347215367 /nfs/dbraw/zinc/21/53/67/347215367.db2.gz GRZSXWVWDOQBEH-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ccn(C)c1 620590677 347215384 /nfs/dbraw/zinc/21/53/84/347215384.db2.gz IPKSUUFHOZKAGQ-SECBINFHSA-N 0 0 194.234 0.302 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cc(C)no1 620589992 347215392 /nfs/dbraw/zinc/21/53/92/347215392.db2.gz OWXCKBQXVPNPMT-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CC12CCC2 620590672 347215404 /nfs/dbraw/zinc/21/54/04/347215404.db2.gz HXGKLVNQPKCNRN-RKDXNWHRSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CCCCO1 620590707 347215406 /nfs/dbraw/zinc/21/54/06/347215406.db2.gz QWFROVZQIPLWHW-BDAKNGLRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cc[nH]c1C 620590660 347215409 /nfs/dbraw/zinc/21/54/09/347215409.db2.gz FFPOGOVUZNALDH-MRVPVSSYSA-N 0 0 194.234 0.600 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1c[nH]cc1C 620590163 347215413 /nfs/dbraw/zinc/21/54/13/347215413.db2.gz ROLLEZGRBDIFRK-MRVPVSSYSA-N 0 0 194.234 0.600 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ccc(C)o1 620588692 347215416 /nfs/dbraw/zinc/21/54/16/347215416.db2.gz YGWLTZHMYWVYNZ-MRVPVSSYSA-N 0 0 195.218 0.865 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@]1(C)CCOC1 620590872 347215431 /nfs/dbraw/zinc/21/54/31/347215431.db2.gz GBNLITRZRQRDHO-PSASIEDQSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1OCC 620590110 347215448 /nfs/dbraw/zinc/21/54/48/347215448.db2.gz BCRZDYNSMCZQKD-HLTSFMKQSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)Cc1ccco1 620590691 347215453 /nfs/dbraw/zinc/21/54/53/347215453.db2.gz MANDTPWXFXVPAR-MRVPVSSYSA-N 0 0 195.218 0.485 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1C[C@H]1OCC 620590112 347215456 /nfs/dbraw/zinc/21/54/56/347215456.db2.gz BCRZDYNSMCZQKD-IWSPIJDZSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cc(C)on1 620588700 347215478 /nfs/dbraw/zinc/21/54/78/347215478.db2.gz ZNYJYGZAKTXVHM-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ccoc1C 620588701 347215495 /nfs/dbraw/zinc/21/54/95/347215495.db2.gz ZRXVAMFFEZHLDD-MRVPVSSYSA-N 0 0 195.218 0.865 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCCC(C)=O 620589934 347215505 /nfs/dbraw/zinc/21/55/05/347215505.db2.gz BDBDXKAXQJXDNV-SECBINFHSA-N 0 0 199.250 0.409 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CCCCO1 620590708 347215508 /nfs/dbraw/zinc/21/55/08/347215508.db2.gz QWFROVZQIPLWHW-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CCCOC1 620590380 347215517 /nfs/dbraw/zinc/21/55/17/347215517.db2.gz ULDGYNKAFDWRPZ-DTWKUNHWSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CC12CCC2 620590671 347215522 /nfs/dbraw/zinc/21/55/22/347215522.db2.gz HXGKLVNQPKCNRN-BDAKNGLRSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@H]1OCC 620590111 347215534 /nfs/dbraw/zinc/21/55/34/347215534.db2.gz BCRZDYNSMCZQKD-HRDYMLBCSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@]12CCC[C@H]1C2 620592070 347215931 /nfs/dbraw/zinc/21/59/31/347215931.db2.gz JJHHEQNHHPQZGH-NGZCFLSTSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)CCCF 620591117 347215935 /nfs/dbraw/zinc/21/59/35/347215935.db2.gz ICFBFAIVMKGYNR-SSDOTTSWSA-N 0 0 175.203 0.399 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CO[C@H](C)C1 620591819 347215952 /nfs/dbraw/zinc/21/59/52/347215952.db2.gz VZAMXAGWVFMJCZ-HRDYMLBCSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CO[C@H](C)C1 620591820 347215958 /nfs/dbraw/zinc/21/59/58/347215958.db2.gz VZAMXAGWVFMJCZ-IWSPIJDZSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)Cc1ccoc1 620590915 347215968 /nfs/dbraw/zinc/21/59/68/347215968.db2.gz MMJRNDOUMSQQJA-SECBINFHSA-N 0 0 195.218 0.485 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CC1(F)F 620591259 347215972 /nfs/dbraw/zinc/21/59/72/347215972.db2.gz VOARLNDPFVHOMU-PHDIDXHHSA-N 0 0 191.177 0.305 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CC1(F)F 620591260 347216002 /nfs/dbraw/zinc/21/60/02/347216002.db2.gz VOARLNDPFVHOMU-RITPCOANSA-N 0 0 191.177 0.305 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H](OC)C1CC1 620591659 347216009 /nfs/dbraw/zinc/21/60/09/347216009.db2.gz FHRJYCUJVQWADW-BDAKNGLRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H](OC)C1CC1 620591660 347216013 /nfs/dbraw/zinc/21/60/13/347216013.db2.gz FHRJYCUJVQWADW-RKDXNWHRSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CCO[C@@H]1C 620590907 347216051 /nfs/dbraw/zinc/21/60/51/347216051.db2.gz LAVNMRLOVXRNMT-IWSPIJDZSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CCO[C@@H]1C 620590906 347216062 /nfs/dbraw/zinc/21/60/62/347216062.db2.gz LAVNMRLOVXRNMT-HLTSFMKQSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@]12CCC[C@@H]1C2 620592067 347216085 /nfs/dbraw/zinc/21/60/85/347216085.db2.gz JJHHEQNHHPQZGH-FXPVBKGRSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(COC)CC1 620590937 347216101 /nfs/dbraw/zinc/21/61/01/347216101.db2.gz WHCRNIOPEFPMCS-MRVPVSSYSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C1CC1 620591327 347216131 /nfs/dbraw/zinc/21/61/31/347216131.db2.gz YXJZVTMVCJLDEY-BBBLOLIVSA-N 0 0 195.262 0.696 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@@H]1CO[C@@H](C)C1 620591821 347216133 /nfs/dbraw/zinc/21/61/33/347216133.db2.gz VZAMXAGWVFMJCZ-XHNCKOQMSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)[C@H]1CCO[C@H]1C 620590908 347216143 /nfs/dbraw/zinc/21/61/43/347216143.db2.gz LAVNMRLOVXRNMT-YIZRAAEISA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ccsn1 620591176 347216181 /nfs/dbraw/zinc/21/61/81/347216181.db2.gz MSBPONZIYOUDDC-ZCFIWIBFSA-N 0 0 198.247 0.420 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1(OC)CCC1 620590941 347216202 /nfs/dbraw/zinc/21/62/02/347216202.db2.gz WPNUZTZGCOVORM-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CC2(CC2)C1 620591128 347216209 /nfs/dbraw/zinc/21/62/09/347216209.db2.gz JDTOCWBPHQIOIG-SECBINFHSA-N 0 0 195.262 0.840 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1coc(C)c1 620590933 347216217 /nfs/dbraw/zinc/21/62/17/347216217.db2.gz VFUGMPBTICQFML-SECBINFHSA-N 0 0 195.218 0.865 20 30 ACEDRN C=C[C@H](CO)NC(=O)C(C)(C)C=C 620591146 347216221 /nfs/dbraw/zinc/21/62/21/347216221.db2.gz KEGYKABPGVZJEB-MRVPVSSYSA-N 0 0 183.251 0.862 20 30 ACEDRN C=CCCC(C)(C)NC(=O)CO 620857714 347218279 /nfs/dbraw/zinc/21/82/79/347218279.db2.gz GYFOMCUGCOOWJT-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCCC(=O)N[C@H]1C[C@H](O)C1 620871621 347219000 /nfs/dbraw/zinc/21/90/00/347219000.db2.gz YXSUDFFNDQPUKU-ZKCHVHJHSA-N 0 0 169.224 0.592 20 30 ACEDRN CC#CCCCC(=O)N[C@H]1C[C@H](O)C1 620876110 347220336 /nfs/dbraw/zinc/22/03/36/347220336.db2.gz SDQBTDXBQMIFAU-MGCOHNPYSA-N 0 0 195.262 0.820 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@H]1C[C@H](O)C1 620878214 347220419 /nfs/dbraw/zinc/22/04/19/347220419.db2.gz PORRLGBZRBKPCL-ZKCHVHJHSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCNC(=O)c1[nH]c(C)nc1C 621271852 347224728 /nfs/dbraw/zinc/22/47/28/347224728.db2.gz VVGXAOWZXWLGMY-UHFFFAOYSA-N 0 0 179.223 0.942 20 30 ACEDRN C=C[C@H](CO)NCc1nccnc1C 621371587 347227693 /nfs/dbraw/zinc/22/76/93/347227693.db2.gz GTXSJXXHBMBFIT-SECBINFHSA-N 0 0 193.250 0.422 20 30 ACEDRN C=CCNC(=O)COC[C@@H]1CCCO1 621631414 347229147 /nfs/dbraw/zinc/22/91/47/347229147.db2.gz ZLGRBDALYPJWQA-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCNC(=O)COC[C@H]1CCCO1 621631413 347229209 /nfs/dbraw/zinc/22/92/09/347229209.db2.gz ZLGRBDALYPJWQA-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN CC#CCNC(=O)c1[nH]c(C)nc1C 621935783 347234653 /nfs/dbraw/zinc/23/46/53/347234653.db2.gz IURCUFCWHVKRNI-UHFFFAOYSA-N 0 0 191.234 0.780 20 30 ACEDRN C=CCNC(=O)NCc1cc(C)no1 622440219 347245590 /nfs/dbraw/zinc/24/55/90/347245590.db2.gz XASPIJHZOQYKMV-UHFFFAOYSA-N 0 0 195.222 0.968 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1CC(C)C1 623040362 347251845 /nfs/dbraw/zinc/25/18/45/347251845.db2.gz UZQNFWUONBHMEI-AMDVSUOASA-N 0 0 183.251 0.696 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1CC(C)C1 623040363 347251926 /nfs/dbraw/zinc/25/19/26/347251926.db2.gz UZQNFWUONBHMEI-HACHORDNSA-N 0 0 183.251 0.696 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@]1(O)CCOC1 623046291 347252319 /nfs/dbraw/zinc/25/23/19/347252319.db2.gz OJNQUPCNCQXNFF-JTQLQIEISA-N 0 0 199.250 0.172 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@@]1(O)CCOC1 623046292 347252327 /nfs/dbraw/zinc/25/23/27/347252327.db2.gz OJNQUPCNCQXNFF-SNVBAGLBSA-N 0 0 199.250 0.172 20 30 ACEDRN C=CCNC(=O)N(C)CC1(C)COC1 623337309 347254662 /nfs/dbraw/zinc/25/46/62/347254662.db2.gz CZQIRABRSRJROK-UHFFFAOYSA-N 0 0 198.266 0.850 20 30 ACEDRN C=CCNC(=O)N[C@H]1C[C@H](OC)C1 623337263 347254844 /nfs/dbraw/zinc/25/48/44/347254844.db2.gz ATSROOQRDTVOQD-ZKCHVHJHSA-N 0 0 184.239 0.649 20 30 ACEDRN C=CCNC(=O)[C@@H](C)[C@@H]1CCC(=O)N1 623372538 347255912 /nfs/dbraw/zinc/25/59/12/347255912.db2.gz YZONTHODABVGOQ-YUMQZZPRSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CCNC(=O)c1cn(C2CC2)nn1 623372054 347255995 /nfs/dbraw/zinc/25/59/95/347255995.db2.gz ASGPHJJIFNPIAT-UHFFFAOYSA-N 0 0 192.222 0.529 20 30 ACEDRN C=CCNC(=O)C1CC(OC)C1 623372228 347256037 /nfs/dbraw/zinc/25/60/37/347256037.db2.gz LAMSBSNFAJLVLJ-UHFFFAOYSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNC(=O)[C@H](C)[C@@H]1CCC(=O)N1 623372537 347256186 /nfs/dbraw/zinc/25/61/86/347256186.db2.gz YZONTHODABVGOQ-SFYZADRCSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CCNC(=O)[C@@H](C)[C@H]1CCC(=O)N1 623372536 347256223 /nfs/dbraw/zinc/25/62/23/347256223.db2.gz YZONTHODABVGOQ-JGVFFNPUSA-N 0 0 196.250 0.203 20 30 ACEDRN C=CCNC(=O)[C@H](C)[C@H]1CCC(=O)N1 623372535 347256289 /nfs/dbraw/zinc/25/62/89/347256289.db2.gz YZONTHODABVGOQ-HTQZYQBOSA-N 0 0 196.250 0.203 20 30 ACEDRN CC#CCNC(=O)N[C@H]1C[C@H](OC)C1 623822335 347265871 /nfs/dbraw/zinc/26/58/71/347265871.db2.gz DQHQIGYRZXLGJB-KYZUINATSA-N 0 0 196.250 0.486 20 30 ACEDRN CC(=O)c1c[nH]c(C(=O)NCC#N)c1 623981016 347268567 /nfs/dbraw/zinc/26/85/67/347268567.db2.gz WKZYAXUENBFODH-UHFFFAOYSA-N 0 0 191.190 0.471 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1C[C@H](OC)C1 624973359 347282808 /nfs/dbraw/zinc/28/28/08/347282808.db2.gz OYOBRKCECQVRTN-KYZUINATSA-N 0 0 198.266 0.991 20 30 ACEDRN C=CCOCC[N@H+]1CCC[C@H]1C(N)=O 625869783 347293661 /nfs/dbraw/zinc/29/36/61/347293661.db2.gz HXKNUACEHGOASD-VIFPVBQESA-N 0 0 198.266 0.139 20 30 ACEDRN CC#CCNC(=O)[C@H](OCC)C1CC1 626302251 347300537 /nfs/dbraw/zinc/30/05/37/347300537.db2.gz PJMNREXNEZVCPX-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)[C@@H](OCC)C1CC1 626302250 347300574 /nfs/dbraw/zinc/30/05/74/347300574.db2.gz PJMNREXNEZVCPX-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)C1CC(OC)C1 626302454 347300704 /nfs/dbraw/zinc/30/07/04/347300704.db2.gz YHMMNVUMBWRPOF-UHFFFAOYSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCCNC(=O)C1CC(OC)C1 626388365 347301318 /nfs/dbraw/zinc/30/13/18/347301318.db2.gz NSOOGXIVWUKLFZ-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCNC(=O)Nc1cc(OC)n[nH]1 626704483 347302376 /nfs/dbraw/zinc/30/23/76/347302376.db2.gz XGDIKRJCRUSLQB-UHFFFAOYSA-N 0 0 196.210 0.726 20 30 ACEDRN Cc1cocc1C(=O)NCC#CCO 626928783 347302436 /nfs/dbraw/zinc/30/24/36/347302436.db2.gz YJILAOBXGPKGTH-UHFFFAOYSA-N 0 0 193.202 0.314 20 30 ACEDRN CC#CCN(C)C(=O)C1CC(OC)C1 627553411 347305595 /nfs/dbraw/zinc/30/55/95/347305595.db2.gz ZYYMUUNXNIPRCF-UHFFFAOYSA-N 0 0 195.262 0.893 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1cocc1C 628149167 347307693 /nfs/dbraw/zinc/30/76/93/347307693.db2.gz OVJXBOWJKZYLFQ-MRVPVSSYSA-N 0 0 195.218 0.865 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CC(OC)C1 628149182 347308158 /nfs/dbraw/zinc/30/81/58/347308158.db2.gz PEVXTNJQCVONAS-QJAFJHJLSA-N 0 0 199.250 0.075 20 30 ACEDRN C=CCOCC(=O)N1C[C@H]2C[C@H]2C1 628510350 347320578 /nfs/dbraw/zinc/32/05/78/347320578.db2.gz ZKNPQNPQYYNSND-DTORHVGOSA-N 0 0 181.235 0.667 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1C[C@H]2C[C@H]2C1 628516344 347321616 /nfs/dbraw/zinc/32/16/16/347321616.db2.gz XIWANDLLRTWDTJ-NGZCFLSTSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1C[C@H]2C[C@H]2C1 628516346 347321640 /nfs/dbraw/zinc/32/16/40/347321640.db2.gz XIWANDLLRTWDTJ-WCABBAIRSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H]2C[C@H]2C1 628518766 347322058 /nfs/dbraw/zinc/32/20/58/347322058.db2.gz LJKZUQDGGTXROZ-RNJXMRFFSA-N 0 0 167.208 0.012 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@H]2C[C@H]2C1 628518764 347322085 /nfs/dbraw/zinc/32/20/85/347322085.db2.gz LJKZUQDGGTXROZ-GJMOJQLCSA-N 0 0 167.208 0.012 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1C[C@H]2C[C@H]2C1 628519371 347322438 /nfs/dbraw/zinc/32/24/38/347322438.db2.gz VYANRPMMFOYRAJ-KHQFGBGNSA-N 0 0 181.235 0.402 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1C[C@H]2C[C@H]2C1 628519374 347322635 /nfs/dbraw/zinc/32/26/35/347322635.db2.gz VYANRPMMFOYRAJ-XKSSXDPKSA-N 0 0 181.235 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC1(C)COC1 628674812 347322959 /nfs/dbraw/zinc/32/29/59/347322959.db2.gz NRVGPKFZVNQSAW-MRVPVSSYSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC1(C)COC1 628674813 347323288 /nfs/dbraw/zinc/32/32/88/347323288.db2.gz NRVGPKFZVNQSAW-QMMMGPOBSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N(C1CC1)C1CC1 628815771 347323678 /nfs/dbraw/zinc/32/36/78/347323678.db2.gz WBANQAZGADFLTR-VIFPVBQESA-N 0 0 181.235 0.687 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C1CC1)C1CC1 628815763 347323770 /nfs/dbraw/zinc/32/37/70/347323770.db2.gz WBANQAZGADFLTR-SECBINFHSA-N 0 0 181.235 0.687 20 30 ACEDRN C=CCCC(=O)N1CCC[C@H]1C(N)=O 628834327 347324685 /nfs/dbraw/zinc/32/46/85/347324685.db2.gz IDWRYTWARKGNEP-QMMMGPOBSA-N 0 0 196.250 0.429 20 30 ACEDRN N#CCC(=O)NCC(=O)C1CCCC1 628992604 347325578 /nfs/dbraw/zinc/32/55/78/347325578.db2.gz PLIBJVJYWKOIQD-UHFFFAOYSA-N 0 0 194.234 0.776 20 30 ACEDRN C=CCCC(=O)NC[C@H]1C[C@@H](O)C1 629071801 347333919 /nfs/dbraw/zinc/33/39/19/347333919.db2.gz WGZNARJOMJDIFQ-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCOCC(=O)NC[C@H]1C[C@@H](O)C1 629070323 347333886 /nfs/dbraw/zinc/33/38/86/347333886.db2.gz GFKXOXQYXBIYOZ-DTORHVGOSA-N 0 0 199.250 0.076 20 30 ACEDRN CC#CCCS(C)(=O)=O 629182263 347337395 /nfs/dbraw/zinc/33/73/95/347337395.db2.gz SMKTUQXWWRYIFP-UHFFFAOYSA-N 0 0 146.211 0.444 20 30 ACEDRN C=CCCC(=O)N[C@@H]1CCOC[C@H]1O 629231851 347338461 /nfs/dbraw/zinc/33/84/61/347338461.db2.gz YFYHWOCUVYPKPE-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCCN1C(=O)[C@H](C)N(C)C1=O 629475662 347344311 /nfs/dbraw/zinc/34/43/11/347344311.db2.gz VUENWRPVEFVORT-ZETCQYMHSA-N 0 0 182.223 0.845 20 30 ACEDRN C=CC[C@H]1CC[N@@H+](CC(=O)[O-])C1 629498335 347344878 /nfs/dbraw/zinc/34/48/78/347344878.db2.gz OXKQSTFCFCLKDJ-QMMMGPOBSA-N 0 0 169.224 0.969 20 30 ACEDRN C=CC[C@@H]1CC[N@@H+](CC(=O)[O-])C1 629498334 347345411 /nfs/dbraw/zinc/34/54/11/347345411.db2.gz OXKQSTFCFCLKDJ-MRVPVSSYSA-N 0 0 169.224 0.969 20 30 ACEDRN C=CCOCC(=O)N[C@H]1C[C@H](OC)C1 629684979 347355771 /nfs/dbraw/zinc/35/57/71/347355771.db2.gz BSDCGPULNIYBRK-KYZUINATSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1C[C@H](OC)C1 629690296 347356319 /nfs/dbraw/zinc/35/63/19/347356319.db2.gz BBEIMWDAGQQCKB-NRPADANISA-N 0 0 199.250 0.217 20 30 ACEDRN C=CCCC(=O)N1C[C@@H]2C[C@H]1CO2 629711002 347356497 /nfs/dbraw/zinc/35/64/97/347356497.db2.gz PCUQVNFWSAPUGD-IUCAKERBSA-N 0 0 181.235 0.952 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H]1C[C@H](OC)C1 629690287 347356614 /nfs/dbraw/zinc/35/66/14/347356614.db2.gz BBEIMWDAGQQCKB-NQMVMOMDSA-N 0 0 199.250 0.217 20 30 ACEDRN C=CCNC(=O)CCc1cn[nH]c1 629943036 347358384 /nfs/dbraw/zinc/35/83/84/347358384.db2.gz AKLDXLJMZPPBSU-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN CC#CCNC(=O)CCc1cn[nH]c1 629976787 347358458 /nfs/dbraw/zinc/35/84/58/347358458.db2.gz CLMFCCAHMZQCMP-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C=CCN(C)C(=O)CCc1cn[nH]c1 629983330 347358482 /nfs/dbraw/zinc/35/84/82/347358482.db2.gz PRQDGIBUBVQOEQ-UHFFFAOYSA-N 0 0 193.250 0.987 20 30 ACEDRN CC#CCN(C)C(=O)NC 630354440 347360727 /nfs/dbraw/zinc/36/07/27/347360727.db2.gz YLCJCYHKZQCNSI-UHFFFAOYSA-N 0 0 140.186 0.281 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)NC 630346414 347360858 /nfs/dbraw/zinc/36/08/58/347360858.db2.gz MOQWZZBLUCTFOM-RQJHMYQMSA-N 0 0 170.212 0.259 20 30 ACEDRN C=CCNC(=O)NCc1conc1C 630400072 347363484 /nfs/dbraw/zinc/36/34/84/347363484.db2.gz ALMFFLZCBUOAKX-UHFFFAOYSA-N 0 0 195.222 0.968 20 30 ACEDRN C=CCNC(=O)CCc1cn[nH]n1 630409304 347364152 /nfs/dbraw/zinc/36/41/52/347364152.db2.gz LOTDIPFXEYFMAY-UHFFFAOYSA-N 0 0 180.211 0.040 20 30 ACEDRN C=CCNC(=O)c1csc(CO)n1 630409449 347364162 /nfs/dbraw/zinc/36/41/62/347364162.db2.gz RPXKPAWEWZRRAC-UHFFFAOYSA-N 0 0 198.247 0.551 20 30 ACEDRN C=CCNC(=O)CCC1(O)CCC1 630409264 347364175 /nfs/dbraw/zinc/36/41/75/347364175.db2.gz KCYIMWQVJGQNOO-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=CCNC(=O)c1c[nH]c(=O)n1C 630410031 347364870 /nfs/dbraw/zinc/36/48/70/347364870.db2.gz OUIKYKOHBGINGG-UHFFFAOYSA-N 0 0 181.195 0.042 20 30 ACEDRN C=CCNC(=O)[C@H](CC)NC(C)=O 630409820 347364946 /nfs/dbraw/zinc/36/49/46/347364946.db2.gz HLGHJLPXGXPCQQ-QMMMGPOBSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCNC(=O)[C@@H](CC)NC(C)=O 630409819 347364971 /nfs/dbraw/zinc/36/49/71/347364971.db2.gz HLGHJLPXGXPCQQ-MRVPVSSYSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCNC(=O)c1cc(CO)c(C)o1 630410285 347365021 /nfs/dbraw/zinc/36/50/21/347365021.db2.gz ZMFWXELJTYAWNV-UHFFFAOYSA-N 0 0 195.218 0.996 20 30 ACEDRN C=CCCC(=O)Cn1ccnc1C[NH3+] 630583253 347367607 /nfs/dbraw/zinc/36/76/07/347367607.db2.gz CEPGQYATCYWHKU-UHFFFAOYSA-N 0 0 193.250 0.877 20 30 ACEDRN C=C(C)Cn1ccnc1C[NH3+] 630583900 347367864 /nfs/dbraw/zinc/36/78/64/347367864.db2.gz ORPHWXACDJWKPD-UHFFFAOYSA-N 0 0 151.213 0.918 20 30 ACEDRN C=CCn1cc(CC[C@@H](C)O)nn1 630588353 347367891 /nfs/dbraw/zinc/36/78/91/347367891.db2.gz GUZZQKOYYXSWTA-MRVPVSSYSA-N 0 0 181.239 0.778 20 30 ACEDRN C=CCn1cc(CC[C@H](C)O)nn1 630588356 347367904 /nfs/dbraw/zinc/36/79/04/347367904.db2.gz GUZZQKOYYXSWTA-QMMMGPOBSA-N 0 0 181.239 0.778 20 30 ACEDRN C=CCCn1ccnc1C[NH3+] 630584492 347367955 /nfs/dbraw/zinc/36/79/55/347367955.db2.gz ZOXFGBMHJDTFFX-UHFFFAOYSA-N 0 0 151.213 0.918 20 30 ACEDRN C=CCOCCn1ccnc1C[NH3+] 630583557 347367964 /nfs/dbraw/zinc/36/79/64/347367964.db2.gz ISRXXDJGKJYNAI-UHFFFAOYSA-N 0 0 181.239 0.544 20 30 ACEDRN CCC(=O)c1cn(CC#N)nn1 630602391 347368424 /nfs/dbraw/zinc/36/84/24/347368424.db2.gz UOIWRXYIPDJNCX-UHFFFAOYSA-N 0 0 164.168 0.394 20 30 ACEDRN N#CCn1cc(C(=O)C2CCC2)nn1 630602108 347368672 /nfs/dbraw/zinc/36/86/72/347368672.db2.gz RLVZSVPEBSEVGF-UHFFFAOYSA-N 0 0 190.206 0.784 20 30 ACEDRN CC#CCNCc1cn(CCC)nn1 631101705 347376417 /nfs/dbraw/zinc/37/64/17/347376417.db2.gz MERMDFCMGOGSRD-UHFFFAOYSA-N 0 0 192.266 0.801 20 30 ACEDRN C=CCNC(=O)c1nc(C2CC2)no1 631317554 347380724 /nfs/dbraw/zinc/38/07/24/347380724.db2.gz MTELOPDCMHVGQK-UHFFFAOYSA-N 0 0 193.206 0.863 20 30 ACEDRN CC#CCCNC(=O)c1nc(C)no1 631394323 347381491 /nfs/dbraw/zinc/38/14/91/347381491.db2.gz XGFCEEBLTDNHLP-UHFFFAOYSA-N 0 0 193.206 0.521 20 30 ACEDRN C=CC[C@H](C)NC(=O)Cc1nc[nH]n1 631343823 347381498 /nfs/dbraw/zinc/38/14/98/347381498.db2.gz IACVPFVRQDORQI-ZETCQYMHSA-N 0 0 194.238 0.428 20 30 ACEDRN C=C(C)CNC(=O)c1nc(C)no1 631396830 347381514 /nfs/dbraw/zinc/38/15/14/347381514.db2.gz CETYSFHVTRKOAG-UHFFFAOYSA-N 0 0 181.195 0.684 20 30 ACEDRN C=CC[C@@H](C)NC(=O)Cc1nc[nH]n1 631343822 347381559 /nfs/dbraw/zinc/38/15/59/347381559.db2.gz IACVPFVRQDORQI-SSDOTTSWSA-N 0 0 194.238 0.428 20 30 ACEDRN C=CCN(C)C(=O)c1nc(C)no1 631397457 347381645 /nfs/dbraw/zinc/38/16/45/347381645.db2.gz OTYJIJNUBRBXLV-UHFFFAOYSA-N 0 0 181.195 0.636 20 30 ACEDRN C=C[C@H](C)NC(=O)c1nc(C)no1 631381871 347381740 /nfs/dbraw/zinc/38/17/40/347381740.db2.gz PCJKDHMHTHZORK-YFKPBYRVSA-N 0 0 181.195 0.682 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1nc(C)no1 631381870 347381758 /nfs/dbraw/zinc/38/17/58/347381758.db2.gz PCJKDHMHTHZORK-RXMQYKEDSA-N 0 0 181.195 0.682 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCCNC1=O 631755481 347386866 /nfs/dbraw/zinc/38/68/66/347386866.db2.gz DQPILIDZAYIMFD-SFYZADRCSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cc1nc[nH]n1 631755193 347386872 /nfs/dbraw/zinc/38/68/72/347386872.db2.gz AKXBUQIGGBJAIZ-ZCFIWIBFSA-N 0 0 180.211 0.038 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](CC)NC(C)=O 631757062 347386959 /nfs/dbraw/zinc/38/69/59/347386959.db2.gz XEIXEAPCXLSOEF-VXNVDRBHSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCCNC1=O 631755480 347386964 /nfs/dbraw/zinc/38/69/64/347386964.db2.gz DQPILIDZAYIMFD-JGVFFNPUSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCCNC1=O 631755479 347386976 /nfs/dbraw/zinc/38/69/76/347386976.db2.gz DQPILIDZAYIMFD-HTQZYQBOSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1c[nH]c(=O)n1C 631757284 347387012 /nfs/dbraw/zinc/38/70/12/347387012.db2.gz YWSMUQYWTZYEFP-ZCFIWIBFSA-N 0 0 195.222 0.430 20 30 ACEDRN C=C[C@H](C)NC(=O)Cc1nc[nH]n1 631755192 347387099 /nfs/dbraw/zinc/38/70/99/347387099.db2.gz AKXBUQIGGBJAIZ-LURJTMIESA-N 0 0 180.211 0.038 20 30 ACEDRN C=C[C@H](C)NC(=O)CCc1cn[nH]n1 631755355 347387163 /nfs/dbraw/zinc/38/71/63/347387163.db2.gz DEQIIEFTYDKOOK-ZETCQYMHSA-N 0 0 194.238 0.428 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCCNC1=O 631755482 347387177 /nfs/dbraw/zinc/38/71/77/347387177.db2.gz DQPILIDZAYIMFD-YUMQZZPRSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cc(CO)on1 631755504 347387206 /nfs/dbraw/zinc/38/72/06/347387206.db2.gz FGBJDTXIUJEUIX-ZCFIWIBFSA-N 0 0 196.206 0.471 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](CC)NC(C)=O 631757060 347387264 /nfs/dbraw/zinc/38/72/64/347387264.db2.gz XEIXEAPCXLSOEF-CBAPKCEASA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cc(CO)on1 631755503 347387275 /nfs/dbraw/zinc/38/72/75/347387275.db2.gz FGBJDTXIUJEUIX-LURJTMIESA-N 0 0 196.206 0.471 20 30 ACEDRN C=C[C@H](C)NC(=O)c1c[nH]c(=O)n1C 631757283 347387292 /nfs/dbraw/zinc/38/72/92/347387292.db2.gz YWSMUQYWTZYEFP-LURJTMIESA-N 0 0 195.222 0.430 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](CC)NC(C)=O 631757061 347387350 /nfs/dbraw/zinc/38/73/50/347387350.db2.gz XEIXEAPCXLSOEF-IONNQARKSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](CC)NC(C)=O 631757059 347387358 /nfs/dbraw/zinc/38/73/58/347387358.db2.gz XEIXEAPCXLSOEF-APPZFPTMSA-N 0 0 198.266 0.592 20 30 ACEDRN C=C[C@@H](C)NC(=O)CCc1cn[nH]n1 631755349 347387361 /nfs/dbraw/zinc/38/73/61/347387361.db2.gz DEQIIEFTYDKOOK-SSDOTTSWSA-N 0 0 194.238 0.428 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)NC(C)=O 632195395 347395244 /nfs/dbraw/zinc/39/52/44/347395244.db2.gz AJNRVBWIBNOYKX-VIFPVBQESA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCNC(=O)c1conc1C 632195854 347395024 /nfs/dbraw/zinc/39/50/24/347395024.db2.gz IQXMTFFSWSOKMK-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN CC#CCNC(=O)c1nocc1C 632195905 347395153 /nfs/dbraw/zinc/39/51/53/347395153.db2.gz KEQBTGNAETZDGZ-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)NC(C)=O 632195394 347395202 /nfs/dbraw/zinc/39/52/02/347395202.db2.gz AJNRVBWIBNOYKX-SECBINFHSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CCNC(=O)C(C)(C)OCC 632196155 347395251 /nfs/dbraw/zinc/39/52/51/347395251.db2.gz RBZCFIWKTOSPNR-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)CCC1(O)CCC1 632195953 347395323 /nfs/dbraw/zinc/39/53/23/347395323.db2.gz LYMIZOQYAPRKFU-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C=C(C)CN(C)C(=O)Cc1nnc[nH]1 632324361 347395706 /nfs/dbraw/zinc/39/57/06/347395706.db2.gz XIEXVWYJLXPUJE-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN CC#CCCNC(=O)C1CSC1 632331523 347395798 /nfs/dbraw/zinc/39/57/98/347395798.db2.gz NUANWPAPKCJYIO-UHFFFAOYSA-N 0 0 183.276 0.879 20 30 ACEDRN C=CCCS(=O)(=O)N1CC=CC1 632444252 347396548 /nfs/dbraw/zinc/39/65/48/347396548.db2.gz VEEZQXQUOSDDFB-UHFFFAOYSA-N 0 0 187.264 0.764 20 30 ACEDRN C=C(C)CNC(=O)Cc1nc[nH]n1 632572275 347397029 /nfs/dbraw/zinc/39/70/29/347397029.db2.gz QYXUUMWOYYVCSS-UHFFFAOYSA-N 0 0 180.211 0.040 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](CC)NC(C)=O 632570473 347397039 /nfs/dbraw/zinc/39/70/39/347397039.db2.gz NDBDHPKAFZARJP-SECBINFHSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCCNC1=O 632570151 347397044 /nfs/dbraw/zinc/39/70/44/347397044.db2.gz HWKFUJIZMXDEMB-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCCNC1=O 632570150 347397045 /nfs/dbraw/zinc/39/70/45/347397045.db2.gz HWKFUJIZMXDEMB-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCN(C)C(=O)[C@H](CC)NC(C)=O 632570474 347397059 /nfs/dbraw/zinc/39/70/59/347397059.db2.gz NDBDHPKAFZARJP-VIFPVBQESA-N 0 0 198.266 0.546 20 30 ACEDRN C=C(C)CNC(=O)c1cc(CO)on1 632572242 347397101 /nfs/dbraw/zinc/39/71/01/347397101.db2.gz PZNSTUUJZBXJBJ-UHFFFAOYSA-N 0 0 196.206 0.473 20 30 ACEDRN C=CCN(C)C(=O)c1c[nH]c(=O)n1C 632570841 347397104 /nfs/dbraw/zinc/39/71/04/347397104.db2.gz ZYLJVLUGYRJLGD-UHFFFAOYSA-N 0 0 195.222 0.384 20 30 ACEDRN C=C(C)CNC(=O)[C@H](CC)NC(C)=O 632572351 347397120 /nfs/dbraw/zinc/39/71/20/347397120.db2.gz UHRKMDPSOVCZGH-VIFPVBQESA-N 0 0 198.266 0.593 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](CC)NC(C)=O 632572350 347397134 /nfs/dbraw/zinc/39/71/34/347397134.db2.gz UHRKMDPSOVCZGH-SECBINFHSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCN(C)C(=O)CCc1cn[nH]n1 632570684 347397145 /nfs/dbraw/zinc/39/71/45/347397145.db2.gz UXNPWJIASNANKH-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCCNC1=O 632572166 347397161 /nfs/dbraw/zinc/39/71/61/347397161.db2.gz OEIZLVGLMYWVMF-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(C)CNC(=O)c1c[nH]c(=O)n1C 632571445 347397191 /nfs/dbraw/zinc/39/71/91/347397191.db2.gz DDKMDSZHQOOFAL-UHFFFAOYSA-N 0 0 195.222 0.432 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCCNC1=O 632572165 347397224 /nfs/dbraw/zinc/39/72/24/347397224.db2.gz OEIZLVGLMYWVMF-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(C)CNC(=O)CCc1cn[nH]n1 632572208 347397267 /nfs/dbraw/zinc/39/72/67/347397267.db2.gz PAEKUNWGDBVZMO-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN C=CCCN(C)C(=O)Cc1nnc[nH]1 632703244 347397625 /nfs/dbraw/zinc/39/76/25/347397625.db2.gz VGNAMSRCLKWKTC-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN C=CCCCNC(=O)Cc1nc[nH]n1 632798485 347398484 /nfs/dbraw/zinc/39/84/84/347398484.db2.gz VXGBCLLHPCSFQL-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN C=CCN(C)C(=O)[C@]1(N)CC1(F)F 632832199 347398969 /nfs/dbraw/zinc/39/89/69/347398969.db2.gz UUQQHKYOMQACAB-SSDOTTSWSA-N 0 0 190.193 0.367 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@]1(N)CC1(F)F 632816501 347399003 /nfs/dbraw/zinc/39/90/03/347399003.db2.gz CJFMVUFWXCPNKN-FSPLSTOPSA-N 0 0 190.193 0.414 20 30 ACEDRN C=CCCNC(=O)[C@@]1(N)CC1(F)F 632847813 347399040 /nfs/dbraw/zinc/39/90/40/347399040.db2.gz JAXLYCKKMBXUJR-ZETCQYMHSA-N 0 0 190.193 0.415 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@]1(N)CC1(F)F 632817031 347399061 /nfs/dbraw/zinc/39/90/61/347399061.db2.gz CJFMVUFWXCPNKN-VDTYLAMSSA-N 0 0 190.193 0.414 20 30 ACEDRN C=CCN(C)C(=O)[C@@]1(N)CC1(F)F 632832216 347399165 /nfs/dbraw/zinc/39/91/65/347399165.db2.gz UUQQHKYOMQACAB-ZETCQYMHSA-N 0 0 190.193 0.367 20 30 ACEDRN C=CCCNC(=O)[C@]1(N)CC1(F)F 632847810 347399185 /nfs/dbraw/zinc/39/91/85/347399185.db2.gz JAXLYCKKMBXUJR-SSDOTTSWSA-N 0 0 190.193 0.415 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@]1(N)CC1(F)F 632816502 347399211 /nfs/dbraw/zinc/39/92/11/347399211.db2.gz CJFMVUFWXCPNKN-IYSWYEEDSA-N 0 0 190.193 0.414 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@]1(N)CC1(F)F 632816499 347399223 /nfs/dbraw/zinc/39/92/23/347399223.db2.gz CJFMVUFWXCPNKN-CAHLUQPWSA-N 0 0 190.193 0.414 20 30 ACEDRN CC#CCN(C)C(=O)C1CSC1 633214450 347400732 /nfs/dbraw/zinc/40/07/32/347400732.db2.gz KSFSDCUJLYWNGE-UHFFFAOYSA-N 0 0 183.276 0.831 20 30 ACEDRN CC#CCN(C)C(=O)CCCCO 633215128 347400774 /nfs/dbraw/zinc/40/07/74/347400774.db2.gz OQCRCXPJMITGLA-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN CC(=O)CN(C(=O)CC#N)C(C)C 633221824 347400990 /nfs/dbraw/zinc/40/09/90/347400990.db2.gz HWLFTPXICOADOT-UHFFFAOYSA-N 0 0 182.223 0.726 20 30 ACEDRN CC(=O)CN(C(=O)[C@H](C)C#N)C(C)C 633222571 347401029 /nfs/dbraw/zinc/40/10/29/347401029.db2.gz LIQMQDFTJAKRST-MRVPVSSYSA-N 0 0 196.250 0.972 20 30 ACEDRN CC(=O)CN(C(=O)[C@@H](C)C#N)C(C)C 633222572 347401040 /nfs/dbraw/zinc/40/10/40/347401040.db2.gz LIQMQDFTJAKRST-QMMMGPOBSA-N 0 0 196.250 0.972 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1conc1C 633279450 347401529 /nfs/dbraw/zinc/40/15/29/347401529.db2.gz YIQUCPSWHHAXLA-MRVPVSSYSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1conc1C 633279462 347401539 /nfs/dbraw/zinc/40/15/39/347401539.db2.gz YIQUCPSWHHAXLA-QMMMGPOBSA-N 0 0 196.206 0.146 20 30 ACEDRN C=CCCNC(=O)[C@@H]1CCCNC1=O 633612098 347402257 /nfs/dbraw/zinc/40/22/57/347402257.db2.gz JDXIEJWVUUYRCP-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCNC(=O)CCc1cn[nH]n1 633611368 347402013 /nfs/dbraw/zinc/40/20/13/347402013.db2.gz ANQJIEBLVKLKEA-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN C=C(C)CCNC(=O)[C@@H]1CCC(=O)N1 633307971 347402045 /nfs/dbraw/zinc/40/20/45/347402045.db2.gz WHQRCOYOEJWPDZ-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCCNC(=O)c1cc(CO)on1 633612182 347402110 /nfs/dbraw/zinc/40/21/10/347402110.db2.gz LGHNRODYJAWALQ-UHFFFAOYSA-N 0 0 196.206 0.473 20 30 ACEDRN C=C(CC)CNC(=O)Cc1nc[nH]n1 633358505 347402149 /nfs/dbraw/zinc/40/21/49/347402149.db2.gz HMUKIWNUAAPGKN-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN C=CCCNC(=O)[C@H]1CCCNC1=O 633612097 347402297 /nfs/dbraw/zinc/40/22/97/347402297.db2.gz JDXIEJWVUUYRCP-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(C)CCNC(=O)Cc1nc[nH]n1 633307645 347402391 /nfs/dbraw/zinc/40/23/91/347402391.db2.gz SVXLYRAMCQIHQD-UHFFFAOYSA-N 0 0 194.238 0.430 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H]1CCC(=O)N1 633361038 347402430 /nfs/dbraw/zinc/40/24/30/347402430.db2.gz NICGCQWQLJPKKK-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CCCNC(=O)Cc1nc[nH]n1 633612652 347402457 /nfs/dbraw/zinc/40/24/57/347402457.db2.gz QJXKZWGFGOADNO-UHFFFAOYSA-N 0 0 180.211 0.040 20 30 ACEDRN C=CCCNC(=O)c1c[nH]c(=O)n1C 633613197 347402884 /nfs/dbraw/zinc/40/28/84/347402884.db2.gz ZMWNWLBKYGTHRY-UHFFFAOYSA-N 0 0 195.222 0.432 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1conc1C 633650093 347402896 /nfs/dbraw/zinc/40/28/96/347402896.db2.gz SFPJRAZHJNFDND-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=CCCNC(=O)[C@H](CC)NC(C)=O 633614291 347402948 /nfs/dbraw/zinc/40/29/48/347402948.db2.gz FPYKBBKLSZORKT-VIFPVBQESA-N 0 0 198.266 0.593 20 30 ACEDRN C=C[C@H](CO)NC(=O)C1CSC1 633650402 347402982 /nfs/dbraw/zinc/40/29/82/347402982.db2.gz VWRKLYZCDXIGET-SSDOTTSWSA-N 0 0 187.264 0.013 20 30 ACEDRN C=CCCNC(=O)[C@@H](CC)NC(C)=O 633614290 347402985 /nfs/dbraw/zinc/40/29/85/347402985.db2.gz FPYKBBKLSZORKT-SECBINFHSA-N 0 0 198.266 0.593 20 30 ACEDRN C=CCOCC(=O)N[C@H]1C[C@@H](CO)C1 633838917 347405429 /nfs/dbraw/zinc/40/54/29/347405429.db2.gz MEUDGFVQRQLENK-DTORHVGOSA-N 0 0 199.250 0.076 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@@H]1COC[C@@H]1O 633856004 347405628 /nfs/dbraw/zinc/40/56/28/347405628.db2.gz BQMUHHWHFRBNSP-SFYZADRCSA-N 0 0 199.250 0.075 20 30 ACEDRN C=CCCC(=O)N[C@H]1C[C@@H](CO)C1 633838489 347405744 /nfs/dbraw/zinc/40/57/44/347405744.db2.gz GMGRJEUOLWANLG-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCOCC(=O)NC1(C)COC1 634189495 347407876 /nfs/dbraw/zinc/40/78/76/347407876.db2.gz YCOPURBMPGLHSH-UHFFFAOYSA-N 0 0 185.223 0.094 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC1(C)COC1 634190446 347407880 /nfs/dbraw/zinc/40/78/80/347407880.db2.gz ADSJFYARRLQTAR-JTQLQIEISA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC1(C)COC1 634190447 347407903 /nfs/dbraw/zinc/40/79/03/347407903.db2.gz ADSJFYARRLQTAR-SNVBAGLBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCCOCC(=O)NC1(C)COC1 634189151 347408177 /nfs/dbraw/zinc/40/81/77/347408177.db2.gz OATXANLPPRUOAO-UHFFFAOYSA-N 0 0 199.250 0.484 20 30 ACEDRN C=CCCC(=O)NC1(C)COC1 634189250 347408305 /nfs/dbraw/zinc/40/83/05/347408305.db2.gz RTRXRGVVTORXAQ-UHFFFAOYSA-N 0 0 169.224 0.858 20 30 ACEDRN C=CCNC(=O)[C@]1(N)CC1(F)F 634249444 347409180 /nfs/dbraw/zinc/40/91/80/347409180.db2.gz JDDDIITXLXNRBB-ZCFIWIBFSA-N 0 0 176.166 0.025 20 30 ACEDRN C=CCNC(=O)[C@@]1(N)CC1(F)F 634249433 347409229 /nfs/dbraw/zinc/40/92/29/347409229.db2.gz JDDDIITXLXNRBB-LURJTMIESA-N 0 0 176.166 0.025 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccc(C)o1 634313069 347412303 /nfs/dbraw/zinc/41/23/03/347412303.db2.gz NKVXJEBEZQHNJT-VIFPVBQESA-N 0 0 195.218 0.751 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccc(C)o1 634313068 347412408 /nfs/dbraw/zinc/41/24/08/347412408.db2.gz NKVXJEBEZQHNJT-SECBINFHSA-N 0 0 195.218 0.751 20 30 ACEDRN C=CCCC(=O)N[C@@H]1COCC[C@H]1O 634461713 347413022 /nfs/dbraw/zinc/41/30/22/347413022.db2.gz NKURQHPHCBNNTR-RKDXNWHRSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCOCC(=O)N[C@H]1CCC[C@@H]1O 634413118 347413129 /nfs/dbraw/zinc/41/31/29/347413129.db2.gz VANAJQLZXGQPJS-IUCAKERBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=CCNC(=O)N1C[C@H]2COC[C@H]2C1 634534472 347413732 /nfs/dbraw/zinc/41/37/32/347413732.db2.gz UTZBXVYKJZWYEW-DTORHVGOSA-N 0 0 196.250 0.460 20 30 ACEDRN C=CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C(=O)[O-] 634694025 347426038 /nfs/dbraw/zinc/42/60/38/347426038.db2.gz AEBNGXJRNDBJEP-WPRPVWTQSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@H]2COC[C@H]2C1 634698062 347426048 /nfs/dbraw/zinc/42/60/48/347426048.db2.gz ZLBPSSNPTDGWAD-YIZRAAEISA-N 0 0 197.234 0.204 20 30 ACEDRN C=CC[N@H+]1C[C@@H](OC)C[C@]1(C)C(=O)[O-] 634694024 347426159 /nfs/dbraw/zinc/42/61/59/347426159.db2.gz AEBNGXJRNDBJEP-WCBMZHEXSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[N@H+]1C[C@H](OC)C[C@]1(C)C(=O)[O-] 634694022 347426366 /nfs/dbraw/zinc/42/63/66/347426366.db2.gz AEBNGXJRNDBJEP-PSASIEDQSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[N@H+]1C[C@H](OC)C[C@@]1(C)C(=O)[O-] 634694023 347426406 /nfs/dbraw/zinc/42/64/06/347426406.db2.gz AEBNGXJRNDBJEP-SCZZXKLOSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H]2COC[C@H]2C1 634698061 347426513 /nfs/dbraw/zinc/42/65/13/347426513.db2.gz ZLBPSSNPTDGWAD-HRDYMLBCSA-N 0 0 197.234 0.204 20 30 ACEDRN C=CCNC(=O)CNCc1ccon1 634975482 347431131 /nfs/dbraw/zinc/43/11/31/347431131.db2.gz ZJETVBKJNYWGLJ-UHFFFAOYSA-N 0 0 195.222 0.066 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@H]1C[C@@H](O)C1 635065714 347437943 /nfs/dbraw/zinc/43/79/43/347437943.db2.gz NDTFMHQTICHNHO-AOOOYVTPSA-N 0 0 195.262 0.958 20 30 ACEDRN C=C1CCN(C(=O)[C@H]2C[C@@H](O)C2)CC1 635504579 347443283 /nfs/dbraw/zinc/44/32/83/347443283.db2.gz YNNQBCFFYDVTFZ-AOOOYVTPSA-N 0 0 195.262 0.936 20 30 ACEDRN C=CC[C@@H](C)NC(=O)[C@H]1C[C@@H](O)C1 635578138 347443963 /nfs/dbraw/zinc/44/39/63/347443963.db2.gz UJMQDUCVLKGWPC-HLTSFMKQSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CC[C@H](C)NC(=O)[C@H]1C[C@@H](O)C1 635578139 347444165 /nfs/dbraw/zinc/44/41/65/347444165.db2.gz UJMQDUCVLKGWPC-XHNCKOQMSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCCCCCN(C)C(=O)C(N)=O 635596956 347444993 /nfs/dbraw/zinc/44/49/93/347444993.db2.gz XTAZNBCFASLYKM-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@]1(C)CCNC1=O 635672963 347445901 /nfs/dbraw/zinc/44/59/01/347445901.db2.gz BPQMEANWONQDFN-OIBJUYFYSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@]1(C)CCNC1=O 635672952 347445942 /nfs/dbraw/zinc/44/59/42/347445942.db2.gz BPQMEANWONQDFN-GMSGAONNSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1C[C@@H](O)C1 635673111 347445971 /nfs/dbraw/zinc/44/59/71/347445971.db2.gz DQEBQEVNIIFGMY-PRJMDXOYSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1C[C@@H](O)C1 635673109 347446155 /nfs/dbraw/zinc/44/61/55/347446155.db2.gz DQEBQEVNIIFGMY-BIIVOSGPSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@]1(C)CCNC1=O 635672965 347446355 /nfs/dbraw/zinc/44/63/55/347446355.db2.gz BPQMEANWONQDFN-XVKPBYJWSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@]1(C)CCNC1=O 635672964 347446437 /nfs/dbraw/zinc/44/64/37/347446437.db2.gz BPQMEANWONQDFN-XCBNKYQSSA-N 0 0 196.250 0.203 20 30 ACEDRN CC#CCNC(=O)c1[nH]cnc1C 635747160 347447475 /nfs/dbraw/zinc/44/74/75/347447475.db2.gz NBSXTYMVPKGUTM-UHFFFAOYSA-N 0 0 177.207 0.471 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)[NH+](C)C 635747163 347447818 /nfs/dbraw/zinc/44/78/18/347447818.db2.gz NIMUTBUDOWCHGS-MRVPVSSYSA-N 0 0 168.240 0.076 20 30 ACEDRN CC#CCCNC(=O)[C@H]1C[C@@H](O)C1 635780387 347448256 /nfs/dbraw/zinc/44/82/56/347448256.db2.gz YCTUUKHMZHHQCQ-DTORHVGOSA-N 0 0 181.235 0.287 20 30 ACEDRN C=CCOCCNC(=O)[C@H]1C[C@@H](O)C1 635783401 347448459 /nfs/dbraw/zinc/44/84/59/347448459.db2.gz FPJGDPGPSZAXCX-DTORHVGOSA-N 0 0 199.250 0.076 20 30 ACEDRN CC#CCCNC(=O)c1[nH]cnc1C 635779390 347448465 /nfs/dbraw/zinc/44/84/65/347448465.db2.gz PRVMCXSVEPDNDN-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C=CCCC[C@H](C)NC(=O)C(N)=O 635769932 347448477 /nfs/dbraw/zinc/44/84/77/347448477.db2.gz HXLJWLVVTRWARI-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN C=CCN(C(=O)[C@H]1C[C@@H](O)C1)C1CC1 635764601 347448554 /nfs/dbraw/zinc/44/85/54/347448554.db2.gz IWPFFRNDCIQAJX-WAAGHKOSSA-N 0 0 195.262 0.934 20 30 ACEDRN C=C(C)CN(C)C(=O)[C@H]1C[C@@H](O)C1 635774282 347448612 /nfs/dbraw/zinc/44/86/12/347448612.db2.gz CCZVESXXNRQJTJ-DTORHVGOSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCCC[C@@H](C)NC(=O)C(N)=O 635769931 347448651 /nfs/dbraw/zinc/44/86/51/347448651.db2.gz HXLJWLVVTRWARI-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN C=CCN(C)C(=O)[C@@]1(C)CCNC1=O 635818092 347449021 /nfs/dbraw/zinc/44/90/21/347449021.db2.gz AZWOJSDXBKNZIL-JTQLQIEISA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1C[C@@H](O)C1 635818691 347449044 /nfs/dbraw/zinc/44/90/44/347449044.db2.gz JTMPJTSQCSELLN-OCAPTIKFSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C(C)CNC(=O)[C@@]1(C)CCNC1=O 635818191 347449116 /nfs/dbraw/zinc/44/91/16/347449116.db2.gz CHYYFIRFQIBLSK-JTQLQIEISA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCCN(C)C(=O)[C@H]1C[C@@H](O)C1 635839850 347449159 /nfs/dbraw/zinc/44/91/59/347449159.db2.gz KTGJAJKZPVULCB-DTORHVGOSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCN(C)C(=O)c1[nH]cnc1C 635818887 347449262 /nfs/dbraw/zinc/44/92/62/347449262.db2.gz NQMXBUBQVABCCA-UHFFFAOYSA-N 0 0 179.223 0.976 20 30 ACEDRN C=C(C)CNC(=O)[C@]1(C)CCNC1=O 635818194 347449349 /nfs/dbraw/zinc/44/93/49/347449349.db2.gz CHYYFIRFQIBLSK-SNVBAGLBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCN(C)C(=O)[C@]1(C)CCNC1=O 635818094 347449353 /nfs/dbraw/zinc/44/93/53/347449353.db2.gz AZWOJSDXBKNZIL-SNVBAGLBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1C[C@@H](O)C1 635820033 347449370 /nfs/dbraw/zinc/44/93/70/347449370.db2.gz LGQDMWONKWVDRN-OCAPTIKFSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCCCNC(=O)[C@H]1C[C@@H](O)C1 635871054 347449929 /nfs/dbraw/zinc/44/99/29/347449929.db2.gz BINPNHOQQWSTKM-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H]1CCCCN1C(=O)C(N)=O 635866029 347450136 /nfs/dbraw/zinc/45/01/36/347450136.db2.gz APGWOQJZRWCBHN-ZETCQYMHSA-N 0 0 182.223 0.039 20 30 ACEDRN C=CCC(C)(C)CNC(=O)C(N)=O 635959064 347451279 /nfs/dbraw/zinc/45/12/79/347451279.db2.gz BJMUXTYEDKRTBT-UHFFFAOYSA-N 0 0 184.239 0.190 20 30 ACEDRN CC#CCN(C)C(=O)c1[nH]cnc1C 635970185 347452218 /nfs/dbraw/zinc/45/22/18/347452218.db2.gz KCEQXDKPESEOGO-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN C=C(C)CCNC(=O)[C@H]1C[C@@H](O)C1 635984947 347452834 /nfs/dbraw/zinc/45/28/34/347452834.db2.gz DGLKUGVEWVGBFT-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(CC)CNC(=O)[C@H]1C[C@@H](O)C1 636006232 347453155 /nfs/dbraw/zinc/45/31/55/347453155.db2.gz INMXUMUCNNJGPP-DTORHVGOSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCCNC(=O)[C@H]1C[C@@H](O)C1 636171207 347454354 /nfs/dbraw/zinc/45/43/54/347454354.db2.gz ZOEGLDXXKBJFAQ-OCAPTIKFSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCCNC(=O)[C@@]1(C)CCNC1=O 636170858 347454473 /nfs/dbraw/zinc/45/44/73/347454473.db2.gz UYVNBWDXAGJAEK-SNVBAGLBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CC[C@@H]1CCCN(C(=O)C(N)=O)C1 636171643 347454848 /nfs/dbraw/zinc/45/48/48/347454848.db2.gz NWDYTHONSFZGKK-MRVPVSSYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=CCCNC(=O)[C@]1(C)CCNC1=O 636170840 347454966 /nfs/dbraw/zinc/45/49/66/347454966.db2.gz UYVNBWDXAGJAEK-JTQLQIEISA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCC1(NC(=O)C(N)=O)CCCC1 636204811 347455347 /nfs/dbraw/zinc/45/53/47/347455347.db2.gz NIZWJUYGEYJKEN-UHFFFAOYSA-N 0 0 196.250 0.477 20 30 ACEDRN C=CCCC(C)(C)NC(=O)C(N)=O 636241422 347455403 /nfs/dbraw/zinc/45/54/03/347455403.db2.gz NVNTVDVVGXPOKK-UHFFFAOYSA-N 0 0 184.239 0.333 20 30 ACEDRN C=CC[C@H]1CCCN(C(=O)C(N)=O)C1 636171644 347455502 /nfs/dbraw/zinc/45/55/02/347455502.db2.gz NWDYTHONSFZGKK-QMMMGPOBSA-N 0 0 196.250 0.286 20 30 ACEDRN CC#CCCNC(=O)NC1(C)COC1 637057763 347457922 /nfs/dbraw/zinc/45/79/22/347457922.db2.gz CRUNDPJBCZLIBI-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN C=CC(C)(C)C(=O)N(CC)CC(N)=O 637151522 347457935 /nfs/dbraw/zinc/45/79/35/347457935.db2.gz CWVOLVWCEOTZPW-UHFFFAOYSA-N 0 0 198.266 0.532 20 30 ACEDRN C=CCOCCNC(=O)N1CC=CC1 637032649 347458113 /nfs/dbraw/zinc/45/81/13/347458113.db2.gz OYVVEAWQOVGLFC-UHFFFAOYSA-N 0 0 196.250 0.770 20 30 ACEDRN CC#CCNC(=O)N[C@H](C)[C@H](C)OC 637227808 347458962 /nfs/dbraw/zinc/45/89/62/347458962.db2.gz KORCUSJJMQTUEB-BDAKNGLRSA-N 0 0 198.266 0.732 20 30 ACEDRN CC#CCNC(=O)NC[C@@H](CC)OC 637227854 347458970 /nfs/dbraw/zinc/45/89/70/347458970.db2.gz OFSALGPJUUXZOY-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN CC#CCNC(=O)N[C@H](C)[C@@H](C)OC 637227810 347458988 /nfs/dbraw/zinc/45/89/88/347458988.db2.gz KORCUSJJMQTUEB-RKDXNWHRSA-N 0 0 198.266 0.732 20 30 ACEDRN CC#CCNC(=O)NC[C@H](CC)OC 637227859 347459025 /nfs/dbraw/zinc/45/90/25/347459025.db2.gz OFSALGPJUUXZOY-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCCNC(=O)N[C@H]1C[C@@H](CO)C1 637265575 347459036 /nfs/dbraw/zinc/45/90/36/347459036.db2.gz ACFHEFZBGBSACZ-DTORHVGOSA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCCNC(=O)NC1(C)COC1 637267215 347459057 /nfs/dbraw/zinc/45/90/57/347459057.db2.gz XYDNPNKHZHWJGG-UHFFFAOYSA-N 0 0 184.239 0.651 20 30 ACEDRN C=CCCNC(=O)N[C@H]1CCC[C@@H]1O 637266703 347459080 /nfs/dbraw/zinc/45/90/80/347459080.db2.gz NJYQVOPDGWOIDO-IUCAKERBSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCCNC(=O)NC[C@H]1C[C@@H](O)C1 637266361 347459140 /nfs/dbraw/zinc/45/91/40/347459140.db2.gz JPPMDTQWVYQMPB-DTORHVGOSA-N 0 0 198.266 0.633 20 30 ACEDRN CC(=O)CN(CC#N)C1CC1 639469390 347519267 /nfs/dbraw/zinc/51/92/67/347519267.db2.gz QDGQSKZNTATBJW-UHFFFAOYSA-N 0 0 152.197 0.563 20 30 ACEDRN CCN(CC#N)CC(C)=O 639469701 347519334 /nfs/dbraw/zinc/51/93/34/347519334.db2.gz WUDTUBSVDLEGQW-UHFFFAOYSA-N 0 0 140.186 0.421 20 30 ACEDRN CC(=O)CN1CC[C@@](F)(C#N)C1 639609439 347527373 /nfs/dbraw/zinc/52/73/73/347527373.db2.gz PEQMDAJRDZMSBV-MRVPVSSYSA-N 0 0 170.187 0.513 20 30 ACEDRN CC(=O)CN1CC[C@](F)(C#N)C1 639609440 347528278 /nfs/dbraw/zinc/52/82/78/347528278.db2.gz PEQMDAJRDZMSBV-QMMMGPOBSA-N 0 0 170.187 0.513 20 30 ACEDRN CC(=O)CN1CC(C)(C#N)C1 639621845 347528684 /nfs/dbraw/zinc/52/86/84/347528684.db2.gz XAMHVQFPKKUPSH-UHFFFAOYSA-N 0 0 152.197 0.421 20 30 ACEDRN C=CCN(CCC#N)CC(C)=O 639652245 347530263 /nfs/dbraw/zinc/53/02/63/347530263.db2.gz ONAFTWCYXNSNIT-UHFFFAOYSA-N 0 0 166.224 0.977 20 30 ACEDRN C=CCN1CCN(c2nc[nH]n2)CC1 639727896 347533936 /nfs/dbraw/zinc/53/39/36/347533936.db2.gz ASSDNFDPZLVJER-UHFFFAOYSA-N 0 0 193.254 0.113 20 30 ACEDRN CC(=O)CN(C1CC1)[C@@H](C)C#N 639800784 347535289 /nfs/dbraw/zinc/53/52/89/347535289.db2.gz NEOGACRMYCYVKR-ZETCQYMHSA-N 0 0 166.224 0.952 20 30 ACEDRN CC(=O)CN(C1CC1)[C@H](C)C#N 639800782 347535836 /nfs/dbraw/zinc/53/58/36/347535836.db2.gz NEOGACRMYCYVKR-SSDOTTSWSA-N 0 0 166.224 0.952 20 30 ACEDRN C=CCN1CCO[C@@H](OC)C1 639835625 347537320 /nfs/dbraw/zinc/53/73/20/347537320.db2.gz RBYVVHVUSZWDHW-MRVPVSSYSA-N 0 0 157.213 0.477 20 30 ACEDRN C=CCN1CCO[C@H](OC)C1 639835633 347537330 /nfs/dbraw/zinc/53/73/30/347537330.db2.gz RBYVVHVUSZWDHW-QMMMGPOBSA-N 0 0 157.213 0.477 20 30 ACEDRN C=CCCN1CCO[C@H](OC)C1 639840749 347538027 /nfs/dbraw/zinc/53/80/27/347538027.db2.gz XRHNISZFULIDKX-VIFPVBQESA-N 0 0 171.240 0.867 20 30 ACEDRN C=CCCN1CCO[C@@H](OC)C1 639840748 347538292 /nfs/dbraw/zinc/53/82/92/347538292.db2.gz XRHNISZFULIDKX-SECBINFHSA-N 0 0 171.240 0.867 20 30 ACEDRN CCN(CC(C)=O)[C@H](C)C#N 639862847 347539257 /nfs/dbraw/zinc/53/92/57/347539257.db2.gz PTGFILMDUVTRIK-SSDOTTSWSA-N 0 0 154.213 0.809 20 30 ACEDRN CCN(CC(C)=O)[C@@H](C)C#N 639862848 347539495 /nfs/dbraw/zinc/53/94/95/347539495.db2.gz PTGFILMDUVTRIK-ZETCQYMHSA-N 0 0 154.213 0.809 20 30 ACEDRN COCC#CCN(C)c1cc(C)[nH]n1 640191944 347547640 /nfs/dbraw/zinc/54/76/40/347547640.db2.gz OAYSFEMEMBXBOY-UHFFFAOYSA-N 0 0 193.250 0.804 20 30 ACEDRN CC#CCN(C)C(=O)NCC(F)F 640194569 347547783 /nfs/dbraw/zinc/54/77/83/347547783.db2.gz GLOHORAHVJCPKI-UHFFFAOYSA-N 0 0 190.193 0.916 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1conc1C 640481001 347553131 /nfs/dbraw/zinc/55/31/31/347553131.db2.gz QRUUQEFBGWRGFO-SECBINFHSA-N 0 0 196.206 0.859 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1conc1C 640481004 347553138 /nfs/dbraw/zinc/55/31/38/347553138.db2.gz QRUUQEFBGWRGFO-VIFPVBQESA-N 0 0 196.206 0.859 20 30 ACEDRN C=CCOCC(=O)N1CC(COC)C1 640560011 347556601 /nfs/dbraw/zinc/55/66/01/347556601.db2.gz WETPWPVZRWZFDQ-UHFFFAOYSA-N 0 0 199.250 0.294 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC(COC)C1 640565371 347556619 /nfs/dbraw/zinc/55/66/19/347556619.db2.gz NTYJGWSRESMQAK-SNVBAGLBSA-N 0 0 199.250 0.028 20 30 ACEDRN C=C(C)Cn1cc(CNC(N)=O)nn1 640803180 347558047 /nfs/dbraw/zinc/55/80/47/347558047.db2.gz SFNIAXRTBGMADD-UHFFFAOYSA-N 0 0 195.226 0.023 20 30 ACEDRN C=C(C)Cn1cc(CNC(C)=O)nn1 640802781 347558054 /nfs/dbraw/zinc/55/80/54/347558054.db2.gz CJCBKIGZXYQUOD-UHFFFAOYSA-N 0 0 194.238 0.490 20 30 ACEDRN C=C(C)Cn1cc(CCCO)nn1 640803490 347558144 /nfs/dbraw/zinc/55/81/44/347558144.db2.gz WWOMGQBMCIYLOC-UHFFFAOYSA-N 0 0 181.239 0.779 20 30 ACEDRN C=C(C)Cn1cc(COCCO)nn1 640803887 347558348 /nfs/dbraw/zinc/55/83/48/347558348.db2.gz QNZMPIZORZUSNN-UHFFFAOYSA-N 0 0 197.238 0.363 20 30 ACEDRN C=C(C)Cn1cc(CCO)nn1 640803545 347558410 /nfs/dbraw/zinc/55/84/10/347558410.db2.gz MADDZNSDNXCXFC-UHFFFAOYSA-N 0 0 167.212 0.389 20 30 ACEDRN CC(=O)c1cn(CC2(C#N)CC2)nn1 641066465 347560355 /nfs/dbraw/zinc/56/03/55/347560355.db2.gz DOYRHLRUCQCWLI-UHFFFAOYSA-N 0 0 190.206 0.784 20 30 ACEDRN C=CCOCCn1cc(CCO)nn1 641029206 347560598 /nfs/dbraw/zinc/56/05/98/347560598.db2.gz BMWMOPIRCYNJBT-UHFFFAOYSA-N 0 0 197.238 0.016 20 30 ACEDRN C=CCC[C@@H](O)Cn1cc(CO)nn1 641211727 347562945 /nfs/dbraw/zinc/56/29/45/347562945.db2.gz BTOUUIVWUBUZTQ-SECBINFHSA-N 0 0 197.238 0.098 20 30 ACEDRN C=CCC[C@H](O)Cn1cc(CO)nn1 641211736 347563043 /nfs/dbraw/zinc/56/30/43/347563043.db2.gz BTOUUIVWUBUZTQ-VIFPVBQESA-N 0 0 197.238 0.098 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC[C@@H]1C 641241125 347564094 /nfs/dbraw/zinc/56/40/94/347564094.db2.gz KXLFKYREJNHKLE-WCBMZHEXSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC[C@H]1C 641241122 347564200 /nfs/dbraw/zinc/56/42/00/347564200.db2.gz KXLFKYREJNHKLE-PSASIEDQSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC[C@@H]1C 641241126 347564260 /nfs/dbraw/zinc/56/42/60/347564260.db2.gz KXLFKYREJNHKLE-WPRPVWTQSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC[C@H]1C 641241123 347564366 /nfs/dbraw/zinc/56/43/66/347564366.db2.gz KXLFKYREJNHKLE-SCZZXKLOSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCOCC(=O)N1CC[C@H]1C 641241646 347564856 /nfs/dbraw/zinc/56/48/56/347564856.db2.gz KVMBAPOUOXAFJG-MRVPVSSYSA-N 0 0 169.224 0.810 20 30 ACEDRN C=CCOCC(=O)N1CC[C@@H]1C 641241651 347564960 /nfs/dbraw/zinc/56/49/60/347564960.db2.gz KVMBAPOUOXAFJG-QMMMGPOBSA-N 0 0 169.224 0.810 20 30 ACEDRN CC(C)(C)C(=O)Cn1cc(C#N)nn1 641501432 347573564 /nfs/dbraw/zinc/57/35/64/347573564.db2.gz AZUJSZKOJOGMKN-UHFFFAOYSA-N 0 0 192.222 0.765 20 30 ACEDRN CCC(=O)Cn1cc(C#N)nn1 641501470 347573770 /nfs/dbraw/zinc/57/37/70/347573770.db2.gz BTXRAELHGKFWLO-UHFFFAOYSA-N 0 0 164.168 0.129 20 30 ACEDRN N#Cc1cn(CC(=O)CC2CC2)nn1 641511135 347574188 /nfs/dbraw/zinc/57/41/88/347574188.db2.gz XKCVHGARKQSSDA-UHFFFAOYSA-N 0 0 190.206 0.519 20 30 ACEDRN CC1(C(=O)Cn2cc(C#N)nn2)CC1 641509557 347574445 /nfs/dbraw/zinc/57/44/45/347574445.db2.gz QVRXHHURGYCZID-UHFFFAOYSA-N 0 0 190.206 0.519 20 30 ACEDRN N#Cc1cn(CC(=O)C2CCC2)nn1 641506723 347574495 /nfs/dbraw/zinc/57/44/95/347574495.db2.gz MSSGNKROHYRAGE-UHFFFAOYSA-N 0 0 190.206 0.519 20 30 ACEDRN CC(C)C(=O)Cn1cc(C#N)nn1 641506637 347574529 /nfs/dbraw/zinc/57/45/29/347574529.db2.gz LBCWQLZBRYGZBV-UHFFFAOYSA-N 0 0 178.195 0.375 20 30 ACEDRN CCCC(=O)Cn1cc(C#N)nn1 641508273 347574608 /nfs/dbraw/zinc/57/46/08/347574608.db2.gz PBWOLZNKICHYLT-UHFFFAOYSA-N 0 0 178.195 0.519 20 30 ACEDRN C=CCCCCCn1nnn(C)c1=O 641535033 347575880 /nfs/dbraw/zinc/57/58/80/347575880.db2.gz KHGKAJMUJOCTAB-UHFFFAOYSA-N 0 0 196.254 0.723 20 30 ACEDRN C=C1CN(c2ncc(F)cn2)C1 641659001 347578722 /nfs/dbraw/zinc/57/87/22/347578722.db2.gz MXAYRCWFUXOIGF-UHFFFAOYSA-N 0 0 165.171 0.992 20 30 ACEDRN C=C1CN(c2ncccn2)C1 641658903 347578820 /nfs/dbraw/zinc/57/88/20/347578820.db2.gz MCEGTKCUEXMQON-UHFFFAOYSA-N 0 0 147.181 0.853 20 30 ACEDRN C=C[C@H](CO)Nc1cc(CO)ccn1 641672633 347578839 /nfs/dbraw/zinc/57/88/39/347578839.db2.gz VRUHDNNZSORMDD-SECBINFHSA-N 0 0 194.234 0.533 20 30 ACEDRN C=C1CN(c2nccc(OC)n2)C1 641659601 347578931 /nfs/dbraw/zinc/57/89/31/347578931.db2.gz RJHOENKAOBJBNP-UHFFFAOYSA-N 0 0 177.207 0.861 20 30 ACEDRN C=C1CN(c2cnccn2)C1 641659043 347578943 /nfs/dbraw/zinc/57/89/43/347578943.db2.gz NHICNJWIALIYLV-UHFFFAOYSA-N 0 0 147.181 0.853 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C)COC 641674865 347579458 /nfs/dbraw/zinc/57/94/58/347579458.db2.gz NCIDCLCSKJGSHS-CBAPKCEASA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C)COC 641674866 347579683 /nfs/dbraw/zinc/57/96/83/347579683.db2.gz NCIDCLCSKJGSHS-IONNQARKSA-N 0 0 187.239 0.075 20 30 ACEDRN CC#CCn1cc(OC)cn1 641725097 347581433 /nfs/dbraw/zinc/58/14/33/347581433.db2.gz JFTPPRCXZAKXDY-UHFFFAOYSA-N 0 0 150.181 0.915 20 30 ACEDRN COCC#CCn1cc(OC)cn1 641727132 347581503 /nfs/dbraw/zinc/58/15/03/347581503.db2.gz UBQZFKWWSDKFHW-UHFFFAOYSA-N 0 0 180.207 0.542 20 30 ACEDRN CCOc1ccn(CC#CCOC)n1 641729807 347582266 /nfs/dbraw/zinc/58/22/66/347582266.db2.gz LENRMAKZQNFZJQ-UHFFFAOYSA-N 0 0 194.234 0.932 20 30 ACEDRN CC#CC[C@H](CO)NCc1ncc[nH]1 641769601 347583839 /nfs/dbraw/zinc/58/38/39/347583839.db2.gz VUOWWHSJZQTBCH-SECBINFHSA-N 0 0 193.250 0.274 20 30 ACEDRN CC#CC[C@@H](CO)NCc1ncc[nH]1 641769602 347584060 /nfs/dbraw/zinc/58/40/60/347584060.db2.gz VUOWWHSJZQTBCH-VIFPVBQESA-N 0 0 193.250 0.274 20 30 ACEDRN C=CCCNC(=O)N[C@@H](C)COC 641832055 347585699 /nfs/dbraw/zinc/58/56/99/347585699.db2.gz LMDKZPVTVGDTIT-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CC#CCCNC(=O)N[C@@H](C)COC 641824561 347585755 /nfs/dbraw/zinc/58/57/55/347585755.db2.gz PFLNSFSSESPDLA-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCn1cnc2ncccc2c1=O 642117859 347589593 /nfs/dbraw/zinc/58/95/93/347589593.db2.gz XADQOGDYSVYQMS-UHFFFAOYSA-N 0 0 187.202 0.978 20 30 ACEDRN C=CCOCCN(C)S(C)(=O)=O 642187563 347590258 /nfs/dbraw/zinc/59/02/58/347590258.db2.gz ALWYBPJQXAAJGC-UHFFFAOYSA-N 0 0 193.268 0.080 20 30 ACEDRN C=CCOCCN1C(=O)C[C@@H](C)C1=O 642215290 347590851 /nfs/dbraw/zinc/59/08/51/347590851.db2.gz ZVDNLXGUILKREQ-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN C=CCOCCN1C(=O)C[C@H](C)C1=O 642215291 347590888 /nfs/dbraw/zinc/59/08/88/347590888.db2.gz ZVDNLXGUILKREQ-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C=CCNC(=O)CNC(=O)[C@H]1C[C@H]1C 642199062 347590891 /nfs/dbraw/zinc/59/08/91/347590891.db2.gz AZNCFRGAQBRYST-SFYZADRCSA-N 0 0 196.250 0.061 20 30 ACEDRN C=CCNC(=O)CNC(=O)[C@@H]1C[C@H]1C 642199060 347590924 /nfs/dbraw/zinc/59/09/24/347590924.db2.gz AZNCFRGAQBRYST-HTQZYQBOSA-N 0 0 196.250 0.061 20 30 ACEDRN C=CCn1nc(C(N)=O)nc1CCC 642329803 347593363 /nfs/dbraw/zinc/59/33/63/347593363.db2.gz UMDJJEFLHADTDM-UHFFFAOYSA-N 0 0 194.238 0.516 20 30 ACEDRN CC#CCCOn1cccn1 642365311 347594540 /nfs/dbraw/zinc/59/45/40/347594540.db2.gz MYIWBILLOXRVFJ-UHFFFAOYSA-N 0 0 150.181 0.725 20 30 ACEDRN C=CCNC(=O)c1cnn(C)c1CC 642561809 347595462 /nfs/dbraw/zinc/59/54/62/347595462.db2.gz OZZBTHGYUJMUQA-UHFFFAOYSA-N 0 0 193.250 0.898 20 30 ACEDRN C=CCNC(=O)CN(C)C(=O)C1CC1 642620790 347597114 /nfs/dbraw/zinc/59/71/14/347597114.db2.gz WTIIFIUAXIJVEZ-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)[C@H](C)O 642932532 347605578 /nfs/dbraw/zinc/60/55/78/347605578.db2.gz GAZLZUUQGKQJDK-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)[C@H](C)O 642932533 347605595 /nfs/dbraw/zinc/60/55/95/347605595.db2.gz GAZLZUUQGKQJDK-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCNC(=O)[C@H](CC)[C@@H](C)O 642932534 347605602 /nfs/dbraw/zinc/60/56/02/347605602.db2.gz GAZLZUUQGKQJDK-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCCNC(=O)[C@H](CC)[C@H](C)O 642938483 347605679 /nfs/dbraw/zinc/60/56/79/347605679.db2.gz VTMFMGISSQJQRW-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CCNC(=O)[C@@H](CC)[C@@H](C)O 642932531 347605683 /nfs/dbraw/zinc/60/56/83/347605683.db2.gz GAZLZUUQGKQJDK-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCCNC(=O)[C@@H](CC)[C@@H](C)O 642938484 347605753 /nfs/dbraw/zinc/60/57/53/347605753.db2.gz VTMFMGISSQJQRW-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CCCNC(=O)[C@H](CC)[C@@H](C)O 642938479 347605921 /nfs/dbraw/zinc/60/59/21/347605921.db2.gz VTMFMGISSQJQRW-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CCCNC(=O)[C@@H](CC)[C@H](C)O 642938482 347605933 /nfs/dbraw/zinc/60/59/33/347605933.db2.gz VTMFMGISSQJQRW-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC[C@@H](C#N)C(N)=O 1724154 351297588 /nfs/dbraw/zinc/29/75/88/351297588.db2.gz QIWORMKRMYXXJC-BYPYZUCNSA-N 0 0 112.132 0.021 20 30 ACEDRN OCC#CI 1995196 351300214 /nfs/dbraw/zinc/30/02/14/351300214.db2.gz JYQJMGROXSSXDR-UHFFFAOYSA-N 0 0 181.960 0.375 20 30 ACEDRN CCc1cc(=O)[nH]c(SCC#N)n1 5154987 351339741 /nfs/dbraw/zinc/33/97/41/351339741.db2.gz PVZOOLXUNGUFDM-UHFFFAOYSA-N 0 0 195.247 0.948 20 30 ACEDRN CC(C)C(=O)N(CC#N)CC#N 5380252 351342436 /nfs/dbraw/zinc/34/24/36/351342436.db2.gz KNISUIZZABRMQJ-UHFFFAOYSA-N 0 0 165.196 0.518 20 30 ACEDRN SCc1c[nH]cn1 5889252 351347552 /nfs/dbraw/zinc/34/75/52/351347552.db2.gz CUJKQNHBJRVCET-UHFFFAOYSA-N 0 0 114.173 0.840 20 30 ACEDRN C[C@@H](S)CCO 13540798 351370030 /nfs/dbraw/zinc/37/00/30/351370030.db2.gz PHRRYVOQWOVNLF-SCSAIBSYSA-N 0 0 106.190 0.687 20 30 in-vitro ACEDRN C[C@@H]1CN(CC#N)CCO1 19511211 351392064 /nfs/dbraw/zinc/39/20/64/351392064.db2.gz VRDIQCQIFWXTQT-SSDOTTSWSA-N 0 0 140.186 0.231 20 30 ACEDRN CC(C)CNC(=O)CN(C)CCC#N 19834180 351395669 /nfs/dbraw/zinc/39/56/69/351395669.db2.gz FVYJADCWBRAXDH-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN CCS(=O)(=O)N1CCC[C@@H]1C#N 32629017 351429133 /nfs/dbraw/zinc/42/91/33/351429133.db2.gz JSHZZFOWHNLLJJ-SSDOTTSWSA-N 0 0 188.252 0.324 20 30 ACEDRN CC(C)C(=O)N1CCN(CC#N)CC1 20180758 351401806 /nfs/dbraw/zinc/40/18/06/351401806.db2.gz JRFSDNGTEVDWQE-UHFFFAOYSA-N 0 0 195.266 0.310 20 30 ACEDRN C=CCN1CCN(C(=O)C(C)C)CC1 20466061 351406426 /nfs/dbraw/zinc/40/64/26/351406426.db2.gz TZRJMVLIMMQRLF-UHFFFAOYSA-N 0 0 196.294 0.973 20 30 ACEDRN CCS(=O)(=O)CCC#N 32005552 351424602 /nfs/dbraw/zinc/42/46/02/351424602.db2.gz LVGSQMRQCFIQDY-UHFFFAOYSA-N 0 0 147.199 0.335 20 30 ACEDRN O=S1(=O)CCC(=NO)CC1 32157366 351426356 /nfs/dbraw/zinc/42/63/56/351426356.db2.gz XLHSBMADTKQVET-UHFFFAOYSA-N 0 0 163.198 0.025 20 30 ACEDRN CCS(=O)(=O)N1CCC[C@H]1C#N 32629019 351428429 /nfs/dbraw/zinc/42/84/29/351428429.db2.gz JSHZZFOWHNLLJJ-ZETCQYMHSA-N 0 0 188.252 0.324 20 30 ACEDRN CN(CC#N)[C@@H]1CCCC[C@@H]1O 33925912 351433602 /nfs/dbraw/zinc/43/36/02/351433602.db2.gz CZBCGGZQZJHMDJ-BDAKNGLRSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H]1COCCN1CC#N 35237081 351449141 /nfs/dbraw/zinc/44/91/41/351449141.db2.gz ZXPZAHJZPRIBJK-SSDOTTSWSA-N 0 0 140.186 0.231 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)[C@H](C)CO1 35787713 351454187 /nfs/dbraw/zinc/45/41/87/351454187.db2.gz CBXYVQGQJGQPBI-HTQZYQBOSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@@H]1COCCN1C(=O)CC#N 35776954 351454257 /nfs/dbraw/zinc/45/42/57/351454257.db2.gz XMLDWCJGHQPFBR-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN OCC#Cc1nccs1 35837125 351454367 /nfs/dbraw/zinc/45/43/67/351454367.db2.gz RHFFTKFRGCOLOT-UHFFFAOYSA-N 0 0 139.179 0.487 20 30 ACEDRN CCSCC=O 37633133 351470915 /nfs/dbraw/zinc/47/09/15/351470915.db2.gz HFBNUVNBTPEIRY-UHFFFAOYSA-N 0 0 104.174 0.938 20 30 in-vitro ACEDRN N#CCNC(=O)c1ccc(C#N)cc1 37714267 351473088 /nfs/dbraw/zinc/47/30/88/351473088.db2.gz PBFPUJYJZDUYPH-UHFFFAOYSA-N 0 0 185.186 0.812 20 30 ACEDRN COC(=O)CCN[C@H](C)CC#N 37753116 351474020 /nfs/dbraw/zinc/47/40/20/351474020.db2.gz TYMHTGGDXRMMLW-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN COC(=O)CCN[C@@H](C)CC#N 37753115 351474255 /nfs/dbraw/zinc/47/42/55/351474255.db2.gz TYMHTGGDXRMMLW-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN CC[C@@H](C)NC(=O)CCNCCC#N 38014707 351478238 /nfs/dbraw/zinc/47/82/38/351478238.db2.gz QVMQIKHRMGOHFZ-SECBINFHSA-N 0 0 197.282 0.794 20 30 ACEDRN C[C@@H]1CCCN1C(=O)CC#N 38000089 351478371 /nfs/dbraw/zinc/47/83/71/351478371.db2.gz GMJAEWIQXRITII-SSDOTTSWSA-N 0 0 152.197 0.911 20 30 ACEDRN OCCC#Cc1ncccn1 39049679 351484910 /nfs/dbraw/zinc/48/49/10/351484910.db2.gz AKGAWLVXZNQNHO-UHFFFAOYSA-N 0 0 148.165 0.211 20 30 ACEDRN CC(C)(O)C#Cc1cn[nH]c1 39049884 351485019 /nfs/dbraw/zinc/48/50/19/351485019.db2.gz CAIKJLUCMCPTKZ-UHFFFAOYSA-N 0 0 150.181 0.532 20 30 ACEDRN C[C@@H]1CC(=O)C=CO1 39120733 351493668 /nfs/dbraw/zinc/49/36/68/351493668.db2.gz QQOGPTKWBZTBHM-RXMQYKEDSA-N 0 0 112.128 0.878 20 30 ACEDRN OCCC#Cc1nccs1 39134636 351495833 /nfs/dbraw/zinc/49/58/33/351495833.db2.gz CYMJHBPIHWEXQG-UHFFFAOYSA-N 0 0 153.206 0.877 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnn(C)c1 40350824 351505721 /nfs/dbraw/zinc/50/57/21/351505721.db2.gz HVMFFQCOFDMQIP-QMMMGPOBSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@@H](C#N)NS(=O)(=O)CC 40363429 351506397 /nfs/dbraw/zinc/50/63/97/351506397.db2.gz ZEMJMCMXUKERPH-LURJTMIESA-N 0 0 176.241 0.228 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCCO1 40351724 351506678 /nfs/dbraw/zinc/50/66/78/351506678.db2.gz VZGHXMJQPUMPDM-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1CC1 40351513 351507037 /nfs/dbraw/zinc/50/70/37/351507037.db2.gz LKCSDNQZMKBONM-ZETCQYMHSA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CC(C)(C)O1 41680634 351518404 /nfs/dbraw/zinc/51/84/04/351518404.db2.gz ZZNGSGAWDNLSPI-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC[C@@H](C)COC 41680576 351518738 /nfs/dbraw/zinc/51/87/38/351518738.db2.gz YRXJZMPBJQDBQN-BDAKNGLRSA-N 0 0 198.266 0.935 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)C1 41664158 351518945 /nfs/dbraw/zinc/51/89/45/351518945.db2.gz FNOIPPMWFFZORF-SSDOTTSWSA-N 0 0 152.197 0.768 20 30 ACEDRN N#CCN1CCO[C@@H]2CCC[C@@H]21 42292956 351521180 /nfs/dbraw/zinc/52/11/80/351521180.db2.gz QYDOZXQKCCSRHI-DTWKUNHWSA-N 0 0 166.224 0.763 20 30 ACEDRN N#CCC(=O)N1CCCSCC1 42444768 351522353 /nfs/dbraw/zinc/52/23/53/351522353.db2.gz LIUATKFESSIZSP-UHFFFAOYSA-N 0 0 184.264 0.866 20 30 ACEDRN N#CCCN1CCC[C@H]1CO 42432808 351522449 /nfs/dbraw/zinc/52/24/49/351522449.db2.gz LLAZEWFHCZQXTJ-QMMMGPOBSA-N 0 0 154.213 0.357 20 30 ACEDRN CCS(=O)(=O)N(C)C[C@H](C)C#N 42460873 351522911 /nfs/dbraw/zinc/52/29/11/351522911.db2.gz ATVGJLGPWSUVOZ-SSDOTTSWSA-N 0 0 190.268 0.428 20 30 ACEDRN CCS(=O)(=O)N(C)C[C@@H](C)C#N 42460871 351522975 /nfs/dbraw/zinc/52/29/75/351522975.db2.gz ATVGJLGPWSUVOZ-ZETCQYMHSA-N 0 0 190.268 0.428 20 30 ACEDRN CC[C@@H](C#N)Sc1nnnn1C 43557472 351530613 /nfs/dbraw/zinc/53/06/13/351530613.db2.gz XKEJOTUOOSLLNM-YFKPBYRVSA-N 0 0 183.240 0.604 20 30 ACEDRN CC[C@@H](C#N)Sc1nc(N)n[nH]1 43542934 351530709 /nfs/dbraw/zinc/53/07/09/351530709.db2.gz VDNCZMOEIHSIEV-BYPYZUCNSA-N 0 0 183.240 0.781 20 30 ACEDRN CC[C@@H](C#N)Sc1nnc(N)n1C 43542962 351531020 /nfs/dbraw/zinc/53/10/20/351531020.db2.gz MXUSJHKTJIHQEF-YFKPBYRVSA-N 0 0 197.267 0.792 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCC(=O)OC 44824105 351541356 /nfs/dbraw/zinc/54/13/56/351541356.db2.gz HEOHLSFPBNWQIQ-ZETCQYMHSA-N 0 0 198.222 0.215 20 30 ACEDRN C[C@@H]1COCCN1C(=O)C(C)(C)C#N 44351932 351537683 /nfs/dbraw/zinc/53/76/83/351537683.db2.gz YBHBHBWZKYFPRQ-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H]1CN(C(=O)C(C)(C)C#N)CCO1 44318182 351537813 /nfs/dbraw/zinc/53/78/13/351537813.db2.gz VWTCJMGZLSSNTO-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CC(C)C(=O)N[C@@H](C)C#N 44362181 351537828 /nfs/dbraw/zinc/53/78/28/351537828.db2.gz UPZZZLLGCFAGGX-LURJTMIESA-N 0 0 140.186 0.671 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1CC1 44808787 351539848 /nfs/dbraw/zinc/53/98/48/351539848.db2.gz RJHZRNOOYPJYIS-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ccon1 44586067 351539871 /nfs/dbraw/zinc/53/98/71/351539871.db2.gz KHFFEPYHTJYJNF-LURJTMIESA-N 0 0 179.179 0.707 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCN(C)CC1 44808743 351540186 /nfs/dbraw/zinc/54/01/86/351540186.db2.gz GKOZYGWEPAMMFZ-VIFPVBQESA-N 0 0 195.266 0.310 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCOCC1 44808670 351540202 /nfs/dbraw/zinc/54/02/02/351540202.db2.gz GGKJAGJMIRBYIA-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)COC 44809332 351540618 /nfs/dbraw/zinc/54/06/18/351540618.db2.gz RARRKQZPKZMRNC-YUMQZZPRSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](C)COC 44809334 351540631 /nfs/dbraw/zinc/54/06/31/351540631.db2.gz RARRKQZPKZMRNC-SFYZADRCSA-N 0 0 184.239 0.687 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCOC[C@H]1C 44822999 351540730 /nfs/dbraw/zinc/54/07/30/351540730.db2.gz NTHPBLDIDSSKKJ-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CC(=O)OC 44813350 351540811 /nfs/dbraw/zinc/54/08/11/351540811.db2.gz TZBVJDFWZOZASJ-ZETCQYMHSA-N 0 0 198.222 0.168 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)C(=O)OC 44825460 351540830 /nfs/dbraw/zinc/54/08/30/351540830.db2.gz HEQJSWUANFEHFY-BQBZGAKWSA-N 0 0 198.222 0.214 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1cn[nH]c1 44822974 351540900 /nfs/dbraw/zinc/54/09/00/351540900.db2.gz NBEGJAWLKJDOCT-LURJTMIESA-N 0 0 178.195 0.898 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(CCO)C1CC1 44826516 351540930 /nfs/dbraw/zinc/54/09/30/351540930.db2.gz MZMQMALXSPAPKZ-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCO[C@@H](C)C1 44808948 351540964 /nfs/dbraw/zinc/54/09/64/351540964.db2.gz BMSHWDPDKQMOIU-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H]1CN(C(=O)[C@H](C)C#N)CCO1 44808964 351541043 /nfs/dbraw/zinc/54/10/43/351541043.db2.gz RMIMYKDETLYWJX-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CCC#N 44813198 351541065 /nfs/dbraw/zinc/54/10/65/351541065.db2.gz XJIAMFBOVBOWPQ-QMMMGPOBSA-N 0 0 179.223 0.908 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)CCOC 44824436 351541141 /nfs/dbraw/zinc/54/11/41/351541141.db2.gz GZCKQDVFKSCEKZ-QMMMGPOBSA-N 0 0 184.239 0.641 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](C)C(=O)OC 44825462 351541173 /nfs/dbraw/zinc/54/11/73/351541173.db2.gz HEQJSWUANFEHFY-RQJHMYQMSA-N 0 0 198.222 0.214 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)C 44812230 351541239 /nfs/dbraw/zinc/54/12/39/351541239.db2.gz VNDFCAFJLJUHJJ-LURJTMIESA-N 0 0 140.186 0.624 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCOC[C@@H]1C 44822997 351541246 /nfs/dbraw/zinc/54/12/46/351541246.db2.gz NTHPBLDIDSSKKJ-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC[C@@H](O)C1 44824523 351541261 /nfs/dbraw/zinc/54/12/61/351541261.db2.gz WYDCACYLXMFKGN-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1CCOCC1 44823453 351541283 /nfs/dbraw/zinc/54/12/83/351541283.db2.gz VSJSGEDGFKHATJ-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCCOC 44814632 351541289 /nfs/dbraw/zinc/54/12/89/351541289.db2.gz WJQHQXCSHUYFNZ-QMMMGPOBSA-N 0 0 184.239 0.689 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC[C@@H]1CO 44824167 351541298 /nfs/dbraw/zinc/54/12/98/351541298.db2.gz JDXAFSKZKLJEAZ-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCO[C@H](C)C1 44808946 351541309 /nfs/dbraw/zinc/54/13/09/351541309.db2.gz BMSHWDPDKQMOIU-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC[C@H](O)C1 44824521 351541324 /nfs/dbraw/zinc/54/13/24/351541324.db2.gz WYDCACYLXMFKGN-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(CC)CCO 44823849 351541386 /nfs/dbraw/zinc/54/13/86/351541386.db2.gz LHJWGTCDTWBFJE-QMMMGPOBSA-N 0 0 184.239 0.377 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1cnn(C)c1 44822941 351541389 /nfs/dbraw/zinc/54/13/89/351541389.db2.gz SIZNIBNYFKYIRR-ZETCQYMHSA-N 0 0 192.222 0.908 20 30 ACEDRN CC(C)CNC(=O)CN(C)CC#N 45059888 351542036 /nfs/dbraw/zinc/54/20/36/351542036.db2.gz OKMXLMLCADRSOK-UHFFFAOYSA-N 0 0 183.255 0.214 20 30 ACEDRN C[C@@H]1C[C@H]1C(=O)N(C)CC#N 45049068 351542260 /nfs/dbraw/zinc/54/22/60/351542260.db2.gz JZHOJLJIPGAASS-RNFRBKRXSA-N 0 0 152.197 0.624 20 30 ACEDRN CC[C@@H](C)NC(=O)CN(CC)CC#N 45061159 351542377 /nfs/dbraw/zinc/54/23/77/351542377.db2.gz LHEMAQCZBAIDCA-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN CCS(=O)(=O)N(C)[C@@H](C)C#N 45143494 351542492 /nfs/dbraw/zinc/54/24/92/351542492.db2.gz JZXBIFGPBQHRQQ-LURJTMIESA-N 0 0 176.241 0.180 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)N(C)CC#N 45049066 351542533 /nfs/dbraw/zinc/54/25/33/351542533.db2.gz JZHOJLJIPGAASS-RQJHMYQMSA-N 0 0 152.197 0.624 20 30 ACEDRN N#Cc1cccc(CNC(N)=O)c1 48068285 351546278 /nfs/dbraw/zinc/54/62/78/351546278.db2.gz UBBVIVBDDBTLPW-UHFFFAOYSA-N 0 0 175.191 0.727 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCOC1 48626571 351547333 /nfs/dbraw/zinc/54/73/33/351547333.db2.gz MJCHYKDOXCSYRW-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCOC1 48626562 351547366 /nfs/dbraw/zinc/54/73/66/351547366.db2.gz MJCHYKDOXCSYRW-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCOC1 48626565 351547435 /nfs/dbraw/zinc/54/74/35/351547435.db2.gz MJCHYKDOXCSYRW-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC1CC1 49730538 351550560 /nfs/dbraw/zinc/55/05/60/351550560.db2.gz LJYPJNFESYFTHY-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1ccon1 50391263 351554509 /nfs/dbraw/zinc/55/45/09/351554509.db2.gz WDSSRQCNDPZGJU-LURJTMIESA-N 0 0 179.179 0.707 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1ccon1 50391265 351554576 /nfs/dbraw/zinc/55/45/76/351554576.db2.gz WDSSRQCNDPZGJU-ZCFIWIBFSA-N 0 0 179.179 0.707 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1CCCCO1 50963277 351554922 /nfs/dbraw/zinc/55/49/22/351554922.db2.gz HIVYRMYJWLCPHE-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCCCO1 50963314 351554955 /nfs/dbraw/zinc/55/49/55/351554955.db2.gz DEIMTCIWJCLCOZ-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN N#CCNC(=O)[C@@H]1CCCCO1 50963295 351555114 /nfs/dbraw/zinc/55/51/14/351555114.db2.gz JPHNLRNSDSALJB-ZETCQYMHSA-N 0 0 168.196 0.195 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCCCO1 50963407 351555121 /nfs/dbraw/zinc/55/51/21/351555121.db2.gz RPTDVUSIZSGQEO-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H]1CCCCO1 50963305 351555288 /nfs/dbraw/zinc/55/52/88/351555288.db2.gz UFNCKHHOVIDUSL-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN N#CCNC(=O)[C@H]1CCCCO1 50963297 351555346 /nfs/dbraw/zinc/55/53/46/351555346.db2.gz JPHNLRNSDSALJB-SSDOTTSWSA-N 0 0 168.196 0.195 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@@H]1CCCCO1 50963311 351555514 /nfs/dbraw/zinc/55/55/14/351555514.db2.gz DEIMTCIWJCLCOZ-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@H]1CCCCO1 50963309 351555776 /nfs/dbraw/zinc/55/57/76/351555776.db2.gz UFNCKHHOVIDUSL-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H]1CCCCO1 50963425 351555793 /nfs/dbraw/zinc/55/57/93/351555793.db2.gz OQPZLWNHWYXHPD-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CCCCO1 50963427 351555809 /nfs/dbraw/zinc/55/58/09/351555809.db2.gz OQPZLWNHWYXHPD-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CCCCO1 50963430 351555832 /nfs/dbraw/zinc/55/58/32/351555832.db2.gz OQPZLWNHWYXHPD-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCCCO1 50963304 351555847 /nfs/dbraw/zinc/55/58/47/351555847.db2.gz UFNCKHHOVIDUSL-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCCCO1 50963312 351555853 /nfs/dbraw/zinc/55/58/53/351555853.db2.gz DEIMTCIWJCLCOZ-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)C[C@@H](C)O 51838973 351560094 /nfs/dbraw/zinc/56/00/94/351560094.db2.gz WPAKWKRQYBVRFS-SFYZADRCSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(C)C[C@H](C)O 51838976 351560398 /nfs/dbraw/zinc/56/03/98/351560398.db2.gz WPAKWKRQYBVRFS-YUMQZZPRSA-N 0 0 184.239 0.375 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCCCO 52855569 351568761 /nfs/dbraw/zinc/56/87/61/351568761.db2.gz QGAPXPSLIDDTPU-ZETCQYMHSA-N 0 0 170.212 0.035 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CCCOC1 62235340 351586261 /nfs/dbraw/zinc/58/62/61/351586261.db2.gz OPZOXIVYJRCFKL-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cn[nH]c1 54158437 351570751 /nfs/dbraw/zinc/57/07/51/351570751.db2.gz DQFOSMHCYKAWKQ-ZCFIWIBFSA-N 0 0 178.195 0.299 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCCCO1 54157437 351570758 /nfs/dbraw/zinc/57/07/58/351570758.db2.gz AXBJPHRZLBQKJV-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccccn1 54157338 351570936 /nfs/dbraw/zinc/57/09/36/351570936.db2.gz ZHVPAFVVZIWGDV-QMMMGPOBSA-N 0 0 189.218 0.971 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@H]1CCCO1 54157267 351571058 /nfs/dbraw/zinc/57/10/58/351571058.db2.gz XIYZSRHXZSDAHG-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccncc1 54157343 351571294 /nfs/dbraw/zinc/57/12/94/351571294.db2.gz GFHMWTTYKRPAFD-MRVPVSSYSA-N 0 0 189.218 0.971 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCCCO1 54157435 351571100 /nfs/dbraw/zinc/57/11/00/351571100.db2.gz AXBJPHRZLBQKJV-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CCCCO1 54157436 351571105 /nfs/dbraw/zinc/57/11/05/351571105.db2.gz AXBJPHRZLBQKJV-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cccnc1 54157352 351571159 /nfs/dbraw/zinc/57/11/59/351571159.db2.gz QYWSHEDDFSLCKW-QMMMGPOBSA-N 0 0 189.218 0.971 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CCCCO1 54157438 351571163 /nfs/dbraw/zinc/57/11/63/351571163.db2.gz AXBJPHRZLBQKJV-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CCCO1 54157269 351571190 /nfs/dbraw/zinc/57/11/90/351571190.db2.gz XIYZSRHXZSDAHG-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1ccon1 54157532 351571194 /nfs/dbraw/zinc/57/11/94/351571194.db2.gz XTFRAHCEYYPBEA-ZCFIWIBFSA-N 0 0 179.179 0.564 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCCO1 54157265 351571217 /nfs/dbraw/zinc/57/12/17/351571217.db2.gz XIYZSRHXZSDAHG-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cccnc1 54157351 351571231 /nfs/dbraw/zinc/57/12/31/351571231.db2.gz QYWSHEDDFSLCKW-MRVPVSSYSA-N 0 0 189.218 0.971 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccncc1 54157344 351571236 /nfs/dbraw/zinc/57/12/36/351571236.db2.gz GFHMWTTYKRPAFD-QMMMGPOBSA-N 0 0 189.218 0.971 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cn[nH]c1 54158438 351571307 /nfs/dbraw/zinc/57/13/07/351571307.db2.gz DQFOSMHCYKAWKQ-LURJTMIESA-N 0 0 178.195 0.299 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CCCO1 54157266 351571328 /nfs/dbraw/zinc/57/13/28/351571328.db2.gz XIYZSRHXZSDAHG-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN Cc1cc(C(=O)NC[C@H](C)C#N)on1 54157531 351571340 /nfs/dbraw/zinc/57/13/40/351571340.db2.gz ADSDQOSYAYXJKB-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN Cc1cc(C(=O)NC[C@@H](C)C#N)on1 54157530 351571484 /nfs/dbraw/zinc/57/14/84/351571484.db2.gz ADSDQOSYAYXJKB-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN C[C@H](C#N)CNC(=O)NC1CC1 54457211 351572616 /nfs/dbraw/zinc/57/26/16/351572616.db2.gz ATJYEMMMHPWISE-ZCFIWIBFSA-N 0 0 167.212 0.608 20 30 ACEDRN C=CCCC(=O)N1CCC[C@H](O)C1 54400396 351572720 /nfs/dbraw/zinc/57/27/20/351572720.db2.gz KMQSUZRKCLKSOG-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCCC(=O)N1CCC[C@@H](O)C1 54400398 351572883 /nfs/dbraw/zinc/57/28/83/351572883.db2.gz KMQSUZRKCLKSOG-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C[C@@H](C#N)CNC(=O)NC1CC1 54457213 351573023 /nfs/dbraw/zinc/57/30/23/351573023.db2.gz ATJYEMMMHPWISE-LURJTMIESA-N 0 0 167.212 0.608 20 30 ACEDRN CCS(=O)(=O)CCCC#N 58263380 351579290 /nfs/dbraw/zinc/57/92/90/351579290.db2.gz RXLQCSXVLHYHBH-UHFFFAOYSA-N 0 0 161.226 0.725 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@H]1CCCO1 57489962 351579535 /nfs/dbraw/zinc/57/95/35/351579535.db2.gz SXFSEHCXTYTRFL-RKDXNWHRSA-N 0 0 196.250 0.830 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@@H]1CCCO1 57489957 351579630 /nfs/dbraw/zinc/57/96/30/351579630.db2.gz SXFSEHCXTYTRFL-BDAKNGLRSA-N 0 0 196.250 0.830 20 30 ACEDRN CCn1c(S[C@@H](C)C#N)n[nH]c1=O 58052652 351579859 /nfs/dbraw/zinc/57/98/59/351579859.db2.gz JAQPLLJUTMWDAN-YFKPBYRVSA-N 0 0 198.251 0.595 20 30 ACEDRN CCn1c(S[C@H](C)C#N)n[nH]c1=O 58052657 351579953 /nfs/dbraw/zinc/57/99/53/351579953.db2.gz JAQPLLJUTMWDAN-RXMQYKEDSA-N 0 0 198.251 0.595 20 30 ACEDRN CCn1c(SCC#N)n[nH]c1=O 58052756 351580316 /nfs/dbraw/zinc/58/03/16/351580316.db2.gz LIDLRZMENKXIBL-UHFFFAOYSA-N 0 0 184.224 0.207 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@@H]1CCCO1 57489959 351580336 /nfs/dbraw/zinc/58/03/36/351580336.db2.gz SXFSEHCXTYTRFL-IUCAKERBSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)c1cc[nH]n1 59186563 351581337 /nfs/dbraw/zinc/58/13/37/351581337.db2.gz ZSDLSYDDIFOROZ-SSDOTTSWSA-N 0 0 192.222 0.641 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)c1cc[nH]n1 59186565 351581464 /nfs/dbraw/zinc/58/14/64/351581464.db2.gz ZSDLSYDDIFOROZ-ZETCQYMHSA-N 0 0 192.222 0.641 20 30 ACEDRN CC(C)C[C@H](C#N)NS(C)(=O)=O 58521294 351581590 /nfs/dbraw/zinc/58/15/90/351581590.db2.gz PJZULEXGPNTBRT-SSDOTTSWSA-N 0 0 190.268 0.474 20 30 ACEDRN CCS(=O)(=O)N(C)C(C)(C)C#N 58521295 351581621 /nfs/dbraw/zinc/58/16/21/351581621.db2.gz UJEFFZSSADGMPR-UHFFFAOYSA-N 0 0 190.268 0.570 20 30 ACEDRN CCS(=O)(=O)N[C@@H](C#N)C(C)C 58521289 351581626 /nfs/dbraw/zinc/58/16/26/351581626.db2.gz MWWALBCBBLXZBI-ZETCQYMHSA-N 0 0 190.268 0.474 20 30 ACEDRN OCC#CCN1CCSCC1 60197327 351582190 /nfs/dbraw/zinc/58/21/90/351582190.db2.gz WBIMYHUBMNXMJR-UHFFFAOYSA-N 0 0 171.265 0.031 20 30 ACEDRN N#Cc1ncccc1C[NH3+] 61656756 351582560 /nfs/dbraw/zinc/58/25/60/351582560.db2.gz IDPMXPLSHKINGR-UHFFFAOYSA-N 0 0 133.154 0.412 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ccnn1C 61559256 351582664 /nfs/dbraw/zinc/58/26/64/351582664.db2.gz KUKCHHVXHRREER-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1ccn[nH]1 60537768 351582747 /nfs/dbraw/zinc/58/27/47/351582747.db2.gz VIBVLOOEMJNQLJ-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@H]1CCCOC1 62235354 351585826 /nfs/dbraw/zinc/58/58/26/351585826.db2.gz IWHBXPLTKBHDQT-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CNC(=O)[C@H]1CCCN(CCC#N)C1 62047804 351585841 /nfs/dbraw/zinc/58/58/41/351585841.db2.gz YSSQXXWXEVJFNB-VIFPVBQESA-N 0 0 195.266 0.358 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1CCCOC1 62235351 351585864 /nfs/dbraw/zinc/58/58/64/351585864.db2.gz IWHBXPLTKBHDQT-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@H]1CCCOC1 62235242 351585882 /nfs/dbraw/zinc/58/58/82/351585882.db2.gz NASKGQKLROTKOA-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1CCCOC1 62235356 351585927 /nfs/dbraw/zinc/58/59/27/351585927.db2.gz IWHBXPLTKBHDQT-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CC#N)C(=O)[C@H]1CCCOC1 62235339 351585931 /nfs/dbraw/zinc/58/59/31/351585931.db2.gz MPFDTWVYZLKLFU-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@H]1CCCOC1 62235248 351586031 /nfs/dbraw/zinc/58/60/31/351586031.db2.gz WKLAHIIMXUOTNB-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCCOC1 62235382 351586082 /nfs/dbraw/zinc/58/60/82/351586082.db2.gz PKXAMAHAXSJLJH-QMMMGPOBSA-N 0 0 182.223 0.443 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CCCOC1 62235341 351586086 /nfs/dbraw/zinc/58/60/86/351586086.db2.gz OPZOXIVYJRCFKL-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCCOC1 62235240 351586132 /nfs/dbraw/zinc/58/61/32/351586132.db2.gz NASKGQKLROTKOA-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1CCCOC1 62235207 351586136 /nfs/dbraw/zinc/58/61/36/351586136.db2.gz DZQSUKUKPZJTSK-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CN(CC#N)C(=O)[C@@H]1CCCOC1 62235337 351586190 /nfs/dbraw/zinc/58/61/90/351586190.db2.gz MPFDTWVYZLKLFU-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@H]1CCCOC1 62235245 351586365 /nfs/dbraw/zinc/58/63/65/351586365.db2.gz WKLAHIIMXUOTNB-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@H]1CCCOC1 62235247 351586393 /nfs/dbraw/zinc/58/63/93/351586393.db2.gz WKLAHIIMXUOTNB-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@@H]1CCCOC1 62235349 351586428 /nfs/dbraw/zinc/58/64/28/351586428.db2.gz IWHBXPLTKBHDQT-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN CN(CCC#N)C(=O)[C@H]1CCCOC1 62235209 351586431 /nfs/dbraw/zinc/58/64/31/351586431.db2.gz DZQSUKUKPZJTSK-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN CNC(=O)[C@@H]1CCCN(CCC#N)C1 62047802 351586480 /nfs/dbraw/zinc/58/64/80/351586480.db2.gz YSSQXXWXEVJFNB-SECBINFHSA-N 0 0 195.266 0.358 20 30 ACEDRN C=CCNC(=O)c1n[nH]c2c1CCC2 62023323 351586491 /nfs/dbraw/zinc/58/64/91/351586491.db2.gz KTXVDPHJYUXCJU-UHFFFAOYSA-N 0 0 191.234 0.814 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@H]1CCCOC1 62235391 351587049 /nfs/dbraw/zinc/58/70/49/351587049.db2.gz IWEHZKJTQJAFPZ-IUCAKERBSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@H]1CCCOC1 62235387 351587453 /nfs/dbraw/zinc/58/74/53/351587453.db2.gz IWEHZKJTQJAFPZ-DTWKUNHWSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cscn1 62357233 351587769 /nfs/dbraw/zinc/58/77/69/351587769.db2.gz IJCRLUJRRDQTJP-YFKPBYRVSA-N 0 0 181.220 0.785 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCCOC1 62235383 351587873 /nfs/dbraw/zinc/58/78/73/351587873.db2.gz PKXAMAHAXSJLJH-MRVPVSSYSA-N 0 0 182.223 0.443 20 30 ACEDRN N#CCNC(=O)c1cscn1 62357230 351587877 /nfs/dbraw/zinc/58/78/77/351587877.db2.gz KJTGUHLXAILCFG-UHFFFAOYSA-N 0 0 167.193 0.396 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@@H]1CCCOC1 62235385 351587967 /nfs/dbraw/zinc/58/79/67/351587967.db2.gz IWEHZKJTQJAFPZ-RKDXNWHRSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccn[nH]1 62777524 351589807 /nfs/dbraw/zinc/58/98/07/351589807.db2.gz HSPYWTCLNJYBSA-LURJTMIESA-N 0 0 178.195 0.299 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@H]1CCOC1 63094626 351590705 /nfs/dbraw/zinc/59/07/05/351590705.db2.gz VRVLTAOGDYBWAN-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@@H]1CCOC1 63094623 351590714 /nfs/dbraw/zinc/59/07/14/351590714.db2.gz VRVLTAOGDYBWAN-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@H]1CCCO1 63093734 351590718 /nfs/dbraw/zinc/59/07/18/351590718.db2.gz SEKBHPZXOCYRRG-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@@H]1CCOC1 63094622 351590796 /nfs/dbraw/zinc/59/07/96/351590796.db2.gz VRVLTAOGDYBWAN-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)c1cc[nH]n1 63094629 351590852 /nfs/dbraw/zinc/59/08/52/351590852.db2.gz GWUAFBPJNOKREH-ZETCQYMHSA-N 0 0 192.222 0.784 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)c1cc[nH]n1 63094630 351590882 /nfs/dbraw/zinc/59/08/82/351590882.db2.gz GWUAFBPJNOKREH-SSDOTTSWSA-N 0 0 192.222 0.784 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)c1cn[nH]c1 63094634 351590956 /nfs/dbraw/zinc/59/09/56/351590956.db2.gz ICVABMAZAHIEAR-ZETCQYMHSA-N 0 0 192.222 0.784 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)[C@H]1CCOC1 63094624 351590978 /nfs/dbraw/zinc/59/09/78/351590978.db2.gz VRVLTAOGDYBWAN-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@H]1CCCO1 63093736 351591015 /nfs/dbraw/zinc/59/10/15/351591015.db2.gz SEKBHPZXOCYRRG-RKDXNWHRSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](CC#N)N(C)C(=O)[C@@H]1CCCO1 63093733 351591019 /nfs/dbraw/zinc/59/10/19/351591019.db2.gz SEKBHPZXOCYRRG-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN O=S1(=O)CCC[C@@H](S)C1 68939381 351596314 /nfs/dbraw/zinc/59/63/14/351596314.db2.gz IGVMTMVYSOTFPA-RXMQYKEDSA-N 0 0 166.267 0.493 20 30 ACEDRN CN(CCC#N)[C@H]1CCOC1 69622539 351596979 /nfs/dbraw/zinc/59/69/79/351596979.db2.gz NHSSNXRKFHLYRH-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN CN(CCC#N)[C@@H]1CCOC1 69622537 351597735 /nfs/dbraw/zinc/59/77/35/351597735.db2.gz NHSSNXRKFHLYRH-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@H]1CSCCN1CC#N 69760919 351598172 /nfs/dbraw/zinc/59/81/72/351598172.db2.gz XDRCMYFDBMXPRN-ZETCQYMHSA-N 0 0 156.254 0.947 20 30 ACEDRN C[C@@H]1CSCCN1C(=O)CC#N 69762221 351598180 /nfs/dbraw/zinc/59/81/80/351598180.db2.gz XDGHGTQJDGIOFP-SSDOTTSWSA-N 0 0 184.264 0.864 20 30 ACEDRN C[C@H]1CSCCN1C(=O)CC#N 69762223 351598416 /nfs/dbraw/zinc/59/84/16/351598416.db2.gz XDGHGTQJDGIOFP-ZETCQYMHSA-N 0 0 184.264 0.864 20 30 ACEDRN C[C@@H]1CSCCN1CC#N 69760918 351598512 /nfs/dbraw/zinc/59/85/12/351598512.db2.gz XDRCMYFDBMXPRN-SSDOTTSWSA-N 0 0 156.254 0.947 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCCS1 69982102 351600542 /nfs/dbraw/zinc/60/05/42/351600542.db2.gz IJMDNBASMRKYHM-BQBZGAKWSA-N 0 0 184.264 0.910 20 30 ACEDRN N#CCNC(=O)[C@@H]1CCCS1 69982083 351600548 /nfs/dbraw/zinc/60/05/48/351600548.db2.gz RAPPQIYHTOKVIY-LURJTMIESA-N 0 0 170.237 0.522 20 30 ACEDRN N#CCNC(=O)[C@H]1CCCS1 69982079 351600574 /nfs/dbraw/zinc/60/05/74/351600574.db2.gz RAPPQIYHTOKVIY-ZCFIWIBFSA-N 0 0 170.237 0.522 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1CCSC1 69982093 351600591 /nfs/dbraw/zinc/60/05/91/351600591.db2.gz ZIFZYEGGMJXZAY-NKWVEPMBSA-N 0 0 184.264 0.768 20 30 ACEDRN O=C[C@H]1CCSC1 70005980 351601767 /nfs/dbraw/zinc/60/17/67/351601767.db2.gz XZIKOTWVTCVFDP-RXMQYKEDSA-N 0 0 116.185 0.938 20 30 in-vitro ACEDRN O=C[C@@H]1CCSC1 70005978 351601898 /nfs/dbraw/zinc/60/18/98/351601898.db2.gz XZIKOTWVTCVFDP-YFKPBYRVSA-N 0 0 116.185 0.938 20 30 in-vitro ACEDRN C[C@@H](C#N)NC(=O)[C@H]1CCCS1 69982106 351601903 /nfs/dbraw/zinc/60/19/03/351601903.db2.gz IJMDNBASMRKYHM-NKWVEPMBSA-N 0 0 184.264 0.910 20 30 ACEDRN C=CCNC(=O)c1cnns1 70227077 351602711 /nfs/dbraw/zinc/60/27/11/351602711.db2.gz MFLATDAFJDMCMZ-UHFFFAOYSA-N 0 0 169.209 0.454 20 30 ACEDRN COC(=O)[C@H](C)N1CCC(C#N)CC1 70212646 351602724 /nfs/dbraw/zinc/60/27/24/351602724.db2.gz SNXCOFGYKZHVPC-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)c1c[nH]nc1C 70228489 351602729 /nfs/dbraw/zinc/60/27/29/351602729.db2.gz LURFLMIZNWLAQW-UHFFFAOYSA-N 0 0 165.196 0.634 20 30 ACEDRN C=CCNC(=O)c1ccon1 70228358 351602732 /nfs/dbraw/zinc/60/27/32/351602732.db2.gz PJOWBVTVHIWLFT-UHFFFAOYSA-N 0 0 152.153 0.590 20 30 ACEDRN C=CCNC(=O)c1cnc(C)cn1 70223178 351602757 /nfs/dbraw/zinc/60/27/57/351602757.db2.gz IYVULWSSUSUOKM-UHFFFAOYSA-N 0 0 177.207 0.701 20 30 ACEDRN COC(=O)[C@@H](C)N1CCC(C#N)CC1 70212647 351602798 /nfs/dbraw/zinc/60/27/98/351602798.db2.gz SNXCOFGYKZHVPC-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)c1ccn(C)c(=O)c1 70225668 351602843 /nfs/dbraw/zinc/60/28/43/351602843.db2.gz NKDHJASTQPAVGQ-UHFFFAOYSA-N 0 0 192.218 0.301 20 30 ACEDRN C=CCNC(=O)c1ccn[nH]1 70226451 351602908 /nfs/dbraw/zinc/60/29/08/351602908.db2.gz YVHDUJXOVWWRRH-UHFFFAOYSA-N 0 0 151.169 0.326 20 30 ACEDRN COC(=O)CN1CCC(C#N)CC1 70212651 351602954 /nfs/dbraw/zinc/60/29/54/351602954.db2.gz ZNXKOECIGHDPPS-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN Cc1n[nH]cc1C(=O)N(C)CCC#N 70218096 351603067 /nfs/dbraw/zinc/60/30/67/351603067.db2.gz WHAFBOIODYYYCT-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN C=CCNS(=O)(=O)N1CCCC1 70225511 351603134 /nfs/dbraw/zinc/60/31/34/351603134.db2.gz HZFFCMMEWGPFIK-UHFFFAOYSA-N 0 0 190.268 0.103 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@@H]1CCOC1 70650755 351604683 /nfs/dbraw/zinc/60/46/83/351604683.db2.gz FFBBBAJRGVWLEG-RKDXNWHRSA-N 0 0 196.250 0.687 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)[C@H]1CCOC1 70650758 351604871 /nfs/dbraw/zinc/60/48/71/351604871.db2.gz FFBBBAJRGVWLEG-IUCAKERBSA-N 0 0 196.250 0.687 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)[C@H]1CCOC1 70650757 351605009 /nfs/dbraw/zinc/60/50/09/351605009.db2.gz FFBBBAJRGVWLEG-DTWKUNHWSA-N 0 0 196.250 0.687 20 30 ACEDRN CC[C@@H](C(N)=O)N1CCC(C#N)CC1 70649991 351605116 /nfs/dbraw/zinc/60/51/16/351605116.db2.gz YEUCLQIVBSBCJW-VIFPVBQESA-N 0 0 195.266 0.486 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1ccon1 70650856 351605480 /nfs/dbraw/zinc/60/54/80/351605480.db2.gz CPVWUDSOYRYNBF-QMMMGPOBSA-N 0 0 193.206 0.953 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1ccn[nH]1 70650847 351605512 /nfs/dbraw/zinc/60/55/12/351605512.db2.gz HHPUQIUXRVDADK-MRVPVSSYSA-N 0 0 192.222 0.688 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1cn[nH]c1 70650869 351605527 /nfs/dbraw/zinc/60/55/27/351605527.db2.gz OJZSFWVNJDPTHQ-MRVPVSSYSA-N 0 0 192.222 0.688 20 30 ACEDRN CCN(CC#N)C(=O)c1c[nH]nc1C 70650970 351605532 /nfs/dbraw/zinc/60/55/32/351605532.db2.gz PNRXFNAPCYCUPL-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN N#CCNC(=O)c1ccc(Cl)cn1 70657599 351605540 /nfs/dbraw/zinc/60/55/40/351605540.db2.gz GUVJERMKANKEEQ-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1c[nH]nc1C 70650985 351605554 /nfs/dbraw/zinc/60/55/54/351605554.db2.gz NPBISGIQVIVXKO-ZETCQYMHSA-N 0 0 192.222 0.750 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1ccn[nH]1 70650848 351605586 /nfs/dbraw/zinc/60/55/86/351605586.db2.gz HHPUQIUXRVDADK-QMMMGPOBSA-N 0 0 192.222 0.688 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)c1ccon1 70650855 351605593 /nfs/dbraw/zinc/60/55/93/351605593.db2.gz CPVWUDSOYRYNBF-MRVPVSSYSA-N 0 0 193.206 0.953 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)c1cn[nH]c1 70650870 351605600 /nfs/dbraw/zinc/60/56/00/351605600.db2.gz OJZSFWVNJDPTHQ-QMMMGPOBSA-N 0 0 192.222 0.688 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1c[nH]nc1C 70650986 351605633 /nfs/dbraw/zinc/60/56/33/351605633.db2.gz NPBISGIQVIVXKO-SSDOTTSWSA-N 0 0 192.222 0.750 20 30 ACEDRN Cc1n[nH]cc1C(=O)NC[C@H](C)C#N 70650882 351605639 /nfs/dbraw/zinc/60/56/39/351605639.db2.gz IUPFSLNPTQIHEI-ZCFIWIBFSA-N 0 0 192.222 0.608 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CCCOC1 71023900 351609489 /nfs/dbraw/zinc/60/94/89/351609489.db2.gz MQVONBMAFNHJHN-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCNC(=O)c1cc[nH]c1 74701656 351621701 /nfs/dbraw/zinc/62/17/01/351621701.db2.gz OOOSLIVKCFVYAS-UHFFFAOYSA-N 0 0 150.181 0.931 20 30 ACEDRN C=CCNC(=O)c1ocnc1C 74686168 351621785 /nfs/dbraw/zinc/62/17/85/351621785.db2.gz OLEFBTSLSTUBJG-UHFFFAOYSA-N 0 0 166.180 0.899 20 30 ACEDRN C=CCNC(=O)c1cc(C)nn1C 74685405 351622065 /nfs/dbraw/zinc/62/20/65/351622065.db2.gz VANAEMGMJPPGGG-UHFFFAOYSA-N 0 0 179.223 0.644 20 30 ACEDRN C=CCNC(=O)c1ccncn1 74730494 351623021 /nfs/dbraw/zinc/62/30/21/351623021.db2.gz ZMTFVFAAHOXCEV-UHFFFAOYSA-N 0 0 163.180 0.392 20 30 ACEDRN C=CCNC(=O)c1cc[nH]c(=O)c1 74715806 351623060 /nfs/dbraw/zinc/62/30/60/351623060.db2.gz WOEOTDFJUKGLCF-UHFFFAOYSA-N 0 0 178.191 0.291 20 30 ACEDRN C=CCNC(=O)c1ccc(=O)n(C)c1 74706332 351623332 /nfs/dbraw/zinc/62/33/32/351623332.db2.gz FRRVZTDVWPYUBT-UHFFFAOYSA-N 0 0 192.218 0.301 20 30 ACEDRN C=CCNC(=O)c1ccn(C)c1 74949632 351624094 /nfs/dbraw/zinc/62/40/94/351624094.db2.gz NQKSJRKIWZZXKP-UHFFFAOYSA-N 0 0 164.208 0.941 20 30 ACEDRN CN1CCN(CCCC#N)CC1=O 82774822 351641271 /nfs/dbraw/zinc/64/12/71/351641271.db2.gz LUMMYJAILOKXFK-UHFFFAOYSA-N 0 0 181.239 0.064 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCC[C@H](O)C1 84448065 351651529 /nfs/dbraw/zinc/65/15/29/351651529.db2.gz XZENFOJUKKQNSE-BDAKNGLRSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCCCO1 81567350 351633045 /nfs/dbraw/zinc/63/30/45/351633045.db2.gz NXQYCTGFQKSLPL-QMMMGPOBSA-N 0 0 169.224 0.858 20 30 ACEDRN C=CCNC(=O)[C@H]1CCCCO1 81567353 351633471 /nfs/dbraw/zinc/63/34/71/351633471.db2.gz NXQYCTGFQKSLPL-MRVPVSSYSA-N 0 0 169.224 0.858 20 30 ACEDRN C[C@H]1OCC[C@H]1C(=O)N(C)CCC#N 86757530 351655484 /nfs/dbraw/zinc/65/54/84/351655484.db2.gz NMDCEOHYTWTJHV-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCO[C@@H]1C 86758829 351655859 /nfs/dbraw/zinc/65/58/59/351655859.db2.gz STGURSQCGFZJLX-HTQZYQBOSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@H]1OCC[C@@H]1C(=O)N(C)CCC#N 86757535 351655997 /nfs/dbraw/zinc/65/59/97/351655997.db2.gz NMDCEOHYTWTJHV-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)c1cncnc1C 82299332 351634894 /nfs/dbraw/zinc/63/48/94/351634894.db2.gz RSBINSYSWQYISX-UHFFFAOYSA-N 0 0 177.207 0.701 20 30 ACEDRN C[C@H](C#N)NC(=O)C[C@@H]1CCCO1 82261520 351634966 /nfs/dbraw/zinc/63/49/66/351634966.db2.gz OBYJHRDTZVRBCD-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN CCN(CC#N)C(=O)c1cc(C)on1 82261459 351634970 /nfs/dbraw/zinc/63/49/70/351634970.db2.gz WCKDKIZWJCKMHP-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN C=CCNC(=O)c1cn(C)nc1C 82299251 351634972 /nfs/dbraw/zinc/63/49/72/351634972.db2.gz MREIHNNQYHCBRY-UHFFFAOYSA-N 0 0 179.223 0.644 20 30 ACEDRN CN(CC#N)C(=O)C[C@@H]1CCCO1 82276673 351635025 /nfs/dbraw/zinc/63/50/25/351635025.db2.gz JTFVDULRJFVZNK-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CN(CC#N)C(=O)C[C@H]1CCCO1 82276674 351635071 /nfs/dbraw/zinc/63/50/71/351635071.db2.gz JTFVDULRJFVZNK-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN Cn1cccc1CNC(=O)CC#N 82275111 351635117 /nfs/dbraw/zinc/63/51/17/351635117.db2.gz AFKMNXIMTZKLHP-UHFFFAOYSA-N 0 0 177.207 0.555 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@H]1CCCO1 82261521 351635218 /nfs/dbraw/zinc/63/52/18/351635218.db2.gz OBYJHRDTZVRBCD-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H](C#N)NC(=O)C[C@H]1CCCO1 82261522 351635248 /nfs/dbraw/zinc/63/52/48/351635248.db2.gz OBYJHRDTZVRBCD-HTQZYQBOSA-N 0 0 182.223 0.584 20 30 ACEDRN C=CCNC(=O)c1cncn1C 82299421 351635868 /nfs/dbraw/zinc/63/58/68/351635868.db2.gz SKVYEXUMUGGSBB-UHFFFAOYSA-N 0 0 165.196 0.336 20 30 ACEDRN C=CCNC(=O)c1cncc(O)c1 82299444 351635926 /nfs/dbraw/zinc/63/59/26/351635926.db2.gz MWXYNMIEAVFNGP-UHFFFAOYSA-N 0 0 178.191 0.703 20 30 ACEDRN CC1(C)CC(=O)N(CCC#N)C1=O 82367469 351636008 /nfs/dbraw/zinc/63/60/08/351636008.db2.gz LDLJAIVLNGRNMU-UHFFFAOYSA-N 0 0 180.207 0.685 20 30 ACEDRN Cc1n[nH]cc1C(=O)N[C@@H](C)CC#N 82367193 351636267 /nfs/dbraw/zinc/63/62/67/351636267.db2.gz WHJHHOBIYYSJEM-LURJTMIESA-N 0 0 192.222 0.750 20 30 ACEDRN CN1CCN(CCC#N)C(C)(C)C1=O 87289233 351659076 /nfs/dbraw/zinc/65/90/76/351659076.db2.gz JZHAPUVAYSOOQP-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN C[C@@H]1C(=O)NCCN1CCCC#N 82432328 351637632 /nfs/dbraw/zinc/63/76/32/351637632.db2.gz CGYFORYZRQZJGM-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CCCC(=O)N1CCO[C@H](C#N)C1 82473534 351637729 /nfs/dbraw/zinc/63/77/29/351637729.db2.gz MSGGPSLMTUIINU-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC(C)(C)C(=O)N1CCO[C@H](C#N)C1 82473520 351637818 /nfs/dbraw/zinc/63/78/18/351637818.db2.gz ZAQOAPZFOWCRDS-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1C(=O)NCCN1CCCC#N 82432329 351637949 /nfs/dbraw/zinc/63/79/49/351637949.db2.gz CGYFORYZRQZJGM-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN N#C[C@H]1CN(C(=O)CC2CC2)CCO1 82473511 351637956 /nfs/dbraw/zinc/63/79/56/351637956.db2.gz WEJJPBODSBRJML-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN CC(C)CC(=O)N1CCO[C@H](C#N)C1 82473544 351637998 /nfs/dbraw/zinc/63/79/98/351637998.db2.gz JXUPIESMMXYFGA-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN CC(C)CC(=O)N1CCO[C@@H](C#N)C1 82473545 351638133 /nfs/dbraw/zinc/63/81/33/351638133.db2.gz JXUPIESMMXYFGA-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN CCCC(=O)N1CCO[C@@H](C#N)C1 82473535 351638144 /nfs/dbraw/zinc/63/81/44/351638144.db2.gz MSGGPSLMTUIINU-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN CC[C@@H](C)C(=O)N1CCO[C@H](C#N)C1 82473512 351638181 /nfs/dbraw/zinc/63/81/81/351638181.db2.gz KUAUJFOVWVWMMG-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC(C)(C)C(=O)N1CCO[C@@H](C#N)C1 82473521 351638186 /nfs/dbraw/zinc/63/81/86/351638186.db2.gz ZAQOAPZFOWCRDS-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@H](C)C(=O)N1CCO[C@@H](C#N)C1 82473515 351638233 /nfs/dbraw/zinc/63/82/33/351638233.db2.gz KUAUJFOVWVWMMG-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCCC(=O)N1CCNC(=O)[C@H]1C 82432494 351638235 /nfs/dbraw/zinc/63/82/35/351638235.db2.gz DYWAMJLOIALSKK-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN COCCNC(=O)C1(C#N)CC(C)C1 87606847 351660881 /nfs/dbraw/zinc/66/08/81/351660881.db2.gz LBQYTYDPIROYKN-UHFFFAOYSA-N 0 0 196.250 0.689 20 30 ACEDRN CN(CC#N)C[C@@H]1CCCOC1 82549622 351639209 /nfs/dbraw/zinc/63/92/09/351639209.db2.gz NBRJGMWHTWWIFH-VIFPVBQESA-N 0 0 168.240 0.868 20 30 ACEDRN CN(CC#N)C[C@H]1CCCOC1 82544663 351639516 /nfs/dbraw/zinc/63/95/16/351639516.db2.gz NBRJGMWHTWWIFH-SECBINFHSA-N 0 0 168.240 0.868 20 30 ACEDRN Cc1ncccc1C(=O)NCC#N 82605243 351640757 /nfs/dbraw/zinc/64/07/57/351640757.db2.gz QDTRVENRKDTRRH-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN N#CC1(C(=O)N2CCOCC2)CCC1 82730577 351641309 /nfs/dbraw/zinc/64/13/09/351641309.db2.gz LGUBXFQMEJQVEG-UHFFFAOYSA-N 0 0 194.234 0.539 20 30 ACEDRN Cc1cc(C(=O)NC[C@H](C)C#N)no1 82681563 351641346 /nfs/dbraw/zinc/64/13/46/351641346.db2.gz UPIKJYGTUKYNPZ-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN CN(C)C(=O)C1(C#N)CCC1 82730585 351641496 /nfs/dbraw/zinc/64/14/96/351641496.db2.gz QUDFLVRKNHLEBA-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN CCNC(=O)C1(C#N)CCC1 82730553 351641512 /nfs/dbraw/zinc/64/15/12/351641512.db2.gz RLDWOPDIVZLPKE-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN Cc1cc(C(=O)NC[C@@H](C)C#N)no1 82681562 351641536 /nfs/dbraw/zinc/64/15/36/351641536.db2.gz UPIKJYGTUKYNPZ-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN N#CC1(C(=O)NC2CC2)CCC1 82730580 351641666 /nfs/dbraw/zinc/64/16/66/351641666.db2.gz FQFYJDZUEAQFCI-UHFFFAOYSA-N 0 0 164.208 0.959 20 30 ACEDRN N#CCNC(=O)[C@H]1Cc2ccccc21 82954541 351643431 /nfs/dbraw/zinc/64/34/31/351643431.db2.gz IDXZWMLOZJMISM-JTQLQIEISA-N 0 0 186.214 0.966 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCCC[C@@H]1O 82997288 351643448 /nfs/dbraw/zinc/64/34/48/351643448.db2.gz UYLCZXDDOYSSEK-BDAKNGLRSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccncc1F 83094072 351643504 /nfs/dbraw/zinc/64/35/04/351643504.db2.gz WPQGVIUVUKBJOL-ZCFIWIBFSA-N 0 0 193.181 0.863 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCCC[C@H]1O 82997286 351643870 /nfs/dbraw/zinc/64/38/70/351643870.db2.gz UYLCZXDDOYSSEK-DTWKUNHWSA-N 0 0 196.250 0.567 20 30 ACEDRN CC(C)(C#N)CCN1CCNC(=O)C1 83640492 351646520 /nfs/dbraw/zinc/64/65/20/351646520.db2.gz BEALSMVXOKBMQJ-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CN(CC#N)CC1(O)CCCC1 83587284 351646559 /nfs/dbraw/zinc/64/65/59/351646559.db2.gz ZGTJPLAWBALHBM-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN N#CCCN1CC(O)(C2CC2)C1 84377257 351650796 /nfs/dbraw/zinc/65/07/96/351650796.db2.gz QQWUTESUZSKWON-UHFFFAOYSA-N 0 0 166.224 0.357 20 30 ACEDRN C=CCCC(=O)N1CC(C)(O)C1 84352146 351650852 /nfs/dbraw/zinc/65/08/52/351650852.db2.gz WGFHSRNQCYXOSH-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=CCNC(=O)[C@H]1CCC[C@@H](O)C1 84448071 351651451 /nfs/dbraw/zinc/65/14/51/351651451.db2.gz XZENFOJUKKQNSE-DTWKUNHWSA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCNC(=O)[C@H]1CCC[C@H](O)C1 84448067 351651768 /nfs/dbraw/zinc/65/17/68/351651768.db2.gz XZENFOJUKKQNSE-IUCAKERBSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@@](O)(CC=O)C1CCOCC1 84996595 351651831 /nfs/dbraw/zinc/65/18/31/351651831.db2.gz OMXRCSAAGPTUPZ-SECBINFHSA-N 0 0 172.224 0.753 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCC[C@@H](O)C1 84448069 351651886 /nfs/dbraw/zinc/65/18/86/351651886.db2.gz XZENFOJUKKQNSE-RKDXNWHRSA-N 0 0 183.251 0.840 20 30 ACEDRN CCN(C)C(=O)N1CCO[C@@H](C#N)C1 86655434 351654978 /nfs/dbraw/zinc/65/49/78/351654978.db2.gz XTENCKUZVQYERU-QMMMGPOBSA-N 0 0 197.238 0.282 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)N(C)CC#N 86757579 351655540 /nfs/dbraw/zinc/65/55/40/351655540.db2.gz OXVXNFFUOYPAPI-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](O)CN(C)C(=O)C1(C#N)CCC1 86723005 351655868 /nfs/dbraw/zinc/65/58/68/351655868.db2.gz CPKWPPQNYRPQDV-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCO[C@H]1C 86758831 351656048 /nfs/dbraw/zinc/65/60/48/351656048.db2.gz STGURSQCGFZJLX-JGVFFNPUSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNC(=O)[C@H]1CCO[C@H]1C 86758835 351656063 /nfs/dbraw/zinc/65/60/63/351656063.db2.gz STGURSQCGFZJLX-YUMQZZPRSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)N(C)CCC#N 86757537 351656073 /nfs/dbraw/zinc/65/60/73/351656073.db2.gz NMDCEOHYTWTJHV-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)[C@H]1CCO[C@@H]1C 86758833 351656186 /nfs/dbraw/zinc/65/61/86/351656186.db2.gz STGURSQCGFZJLX-SFYZADRCSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)N(C)CC#N 86757574 351656268 /nfs/dbraw/zinc/65/62/68/351656268.db2.gz OXVXNFFUOYPAPI-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@]1(CNC(=O)CC#N)CCCO1 87254187 351658371 /nfs/dbraw/zinc/65/83/71/351658371.db2.gz YMNTWUQSQABVDY-VIFPVBQESA-N 0 0 182.223 0.585 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@]1(C)CCCO1 87254182 351658390 /nfs/dbraw/zinc/65/83/90/351658390.db2.gz KSBUPTOOJMDXEM-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@@H]1CCCCO1 87263038 351658398 /nfs/dbraw/zinc/65/83/98/351658398.db2.gz RVEYKDZAFHPEJQ-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](C#N)NC(=O)C[C@@H]1CCCCO1 87263039 351658428 /nfs/dbraw/zinc/65/84/28/351658428.db2.gz RVEYKDZAFHPEJQ-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@]1(C)CCCO1 87230065 351658455 /nfs/dbraw/zinc/65/84/55/351658455.db2.gz RMAYWZOUFBNZGO-APPZFPTMSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@]1(C)CCCO1 87254180 351658457 /nfs/dbraw/zinc/65/84/57/351658457.db2.gz KSBUPTOOJMDXEM-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@]1(C(=O)NCC#N)CCCO1 87230061 351658475 /nfs/dbraw/zinc/65/84/75/351658475.db2.gz JOKDZYMPMOHZMX-QMMMGPOBSA-N 0 0 168.196 0.195 20 30 ACEDRN N#CCNC(=O)C[C@@H]1CCCCO1 87263056 351658520 /nfs/dbraw/zinc/65/85/20/351658520.db2.gz QFZKDZQQEJCPAF-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN C[C@]1(CNC(=O)CC#N)CCCO1 87254185 351658568 /nfs/dbraw/zinc/65/85/68/351658568.db2.gz YMNTWUQSQABVDY-SECBINFHSA-N 0 0 182.223 0.585 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@]1(C)CCCO1 87254178 351658655 /nfs/dbraw/zinc/65/86/55/351658655.db2.gz KSBUPTOOJMDXEM-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@]1(C(=O)NCC#N)CCCO1 87230060 351658686 /nfs/dbraw/zinc/65/86/86/351658686.db2.gz JOKDZYMPMOHZMX-MRVPVSSYSA-N 0 0 168.196 0.195 20 30 ACEDRN N#CCNC(=O)C[C@H]1CCCCO1 87263057 351658868 /nfs/dbraw/zinc/65/88/68/351658868.db2.gz QFZKDZQQEJCPAF-MRVPVSSYSA-N 0 0 182.223 0.585 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@]1(C)CCCO1 87230067 351658931 /nfs/dbraw/zinc/65/89/31/351658931.db2.gz RMAYWZOUFBNZGO-VXNVDRBHSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@H]1CCCCO1 87263040 351658960 /nfs/dbraw/zinc/65/89/60/351658960.db2.gz RVEYKDZAFHPEJQ-DTWKUNHWSA-N 0 0 196.250 0.974 20 30 ACEDRN CN1CCN(CC#N)C(C)(C)C1=O 87289230 351658984 /nfs/dbraw/zinc/65/89/84/351658984.db2.gz OWRDSMOWQROKBT-UHFFFAOYSA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@]1(C)CCCO1 87254183 351659000 /nfs/dbraw/zinc/65/90/00/351659000.db2.gz KSBUPTOOJMDXEM-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H]1CC[C@@H](C(=O)NCC#N)O1 87921897 351660941 /nfs/dbraw/zinc/66/09/41/351660941.db2.gz FYYIYRALRZUAJU-RQJHMYQMSA-N 0 0 168.196 0.194 20 30 ACEDRN CNC(=O)C1(C#N)CC(C)C1 87606867 351661164 /nfs/dbraw/zinc/66/11/64/351661164.db2.gz SBZWHWPEXHAIJB-UHFFFAOYSA-N 0 0 152.197 0.672 20 30 ACEDRN CNC(=O)[C@@H]1CCCN1CCC#N 88442182 351661937 /nfs/dbraw/zinc/66/19/37/351661937.db2.gz JNQMTRFYSJFIIY-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CNC(=O)[C@H]1CCCN1CCC#N 88442183 351662243 /nfs/dbraw/zinc/66/22/43/351662243.db2.gz JNQMTRFYSJFIIY-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN C[C@@H](O[C@@H]1CCCCO1)/C(N)=N/O 97150284 351683778 /nfs/dbraw/zinc/68/37/78/351683778.db2.gz MDKOTUWKLFDRFV-RNFRBKRXSA-N 0 0 188.227 0.665 20 30 ACEDRN C[C@@H](O[C@H]1CCCCO1)/C(N)=N/O 97150286 351683790 /nfs/dbraw/zinc/68/37/90/351683790.db2.gz MDKOTUWKLFDRFV-RQJHMYQMSA-N 0 0 188.227 0.665 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CO[C@H](C)C1 162081843 351760801 /nfs/dbraw/zinc/76/08/01/351760801.db2.gz LNKNYCDLOBZCNM-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C(C)CN(C)C(=O)c1nc[nH]n1 163138123 351761679 /nfs/dbraw/zinc/76/16/79/351761679.db2.gz LPYOCRFPXVJZHK-UHFFFAOYSA-N 0 0 180.211 0.453 20 30 ACEDRN COC(=O)[C@H]1CCCCN1CC#N 105980533 351716774 /nfs/dbraw/zinc/71/67/74/351716774.db2.gz VKNGSBRHEKMQBX-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN CC(=O)N[C@@H]1CCCN(CC#N)C1 108148372 351719962 /nfs/dbraw/zinc/71/99/62/351719962.db2.gz JFIMQRNTVPPWFZ-SECBINFHSA-N 0 0 181.239 0.110 20 30 ACEDRN CO[C@H]1CCCN(CC#N)C1 118422423 351726553 /nfs/dbraw/zinc/72/65/53/351726553.db2.gz VFRXENCNOAUZAO-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN CO[C@@H]1CCCN(CC#N)C1 118422421 351726909 /nfs/dbraw/zinc/72/69/09/351726909.db2.gz VFRXENCNOAUZAO-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@@H]1CN(CC#N)CCS1 122509564 351727604 /nfs/dbraw/zinc/72/76/04/351727604.db2.gz YPCMCEDJRNCFKT-SSDOTTSWSA-N 0 0 156.254 0.947 20 30 ACEDRN N#CCC(=O)N[C@H]1CCCSC1 123625954 351728505 /nfs/dbraw/zinc/72/85/05/351728505.db2.gz WWLLROGGBIAZKV-ZETCQYMHSA-N 0 0 184.264 0.912 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCCSC1 123626150 351728715 /nfs/dbraw/zinc/72/87/15/351728715.db2.gz WWLLROGGBIAZKV-SSDOTTSWSA-N 0 0 184.264 0.912 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)CCS1 123379661 351728900 /nfs/dbraw/zinc/72/89/00/351728900.db2.gz LVGXALXLHGLKRV-SSDOTTSWSA-N 0 0 184.264 0.864 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)C[C@@H](C)[N@@H+]1C 124978006 351729336 /nfs/dbraw/zinc/72/93/36/351729336.db2.gz GCBDBYKBAZHGKU-DTORHVGOSA-N 0 0 195.266 0.451 20 30 ACEDRN C=CC[C@@H](C)NC(=O)N1CCOCC1 124268535 351729599 /nfs/dbraw/zinc/72/95/99/351729599.db2.gz YSZSQUIVEOLKRX-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CC[C@H](C)NC(=O)N1CCOCC1 124268312 351730027 /nfs/dbraw/zinc/73/00/27/351730027.db2.gz YSZSQUIVEOLKRX-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C[C@@H](C#N)Sc1ncnn1C 127676259 351732528 /nfs/dbraw/zinc/73/25/28/351732528.db2.gz VENLXAFGTXZZJH-YFKPBYRVSA-N 0 0 168.225 0.819 20 30 ACEDRN C[C@H](C#N)Sc1ncnn1C 127676473 351732715 /nfs/dbraw/zinc/73/27/15/351732715.db2.gz VENLXAFGTXZZJH-RXMQYKEDSA-N 0 0 168.225 0.819 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CCOCC1 130418481 351734895 /nfs/dbraw/zinc/73/48/95/351734895.db2.gz IHAMEAFDNWQVOH-MRVPVSSYSA-N 0 0 184.239 0.603 20 30 ACEDRN N#CCCNC(=O)c1ccc(F)cn1 129967513 351734931 /nfs/dbraw/zinc/73/49/31/351734931.db2.gz DXKUYNBSZPNCQW-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN C=C(C)Cn1cnccc1=O 129518363 351734987 /nfs/dbraw/zinc/73/49/87/351734987.db2.gz XSUNGWKKJGPMEP-UHFFFAOYSA-N 0 0 150.181 0.819 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCOCC1 130418280 351735143 /nfs/dbraw/zinc/73/51/43/351735143.db2.gz IHAMEAFDNWQVOH-QMMMGPOBSA-N 0 0 184.239 0.603 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cn[nH]n1 130688777 351735962 /nfs/dbraw/zinc/73/59/62/351735962.db2.gz BFYVUMOBHRFQCN-RXMQYKEDSA-N 0 0 166.184 0.109 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cn[nH]n1 130688530 351736155 /nfs/dbraw/zinc/73/61/55/351736155.db2.gz BFYVUMOBHRFQCN-YFKPBYRVSA-N 0 0 166.184 0.109 20 30 ACEDRN C[C@H](C#N)NC(=O)c1cncc(F)c1 133266305 351737691 /nfs/dbraw/zinc/73/76/91/351737691.db2.gz HAGKHMRUMOUIKA-ZCFIWIBFSA-N 0 0 193.181 0.863 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cncc(F)c1 133266093 351737836 /nfs/dbraw/zinc/73/78/36/351737836.db2.gz HAGKHMRUMOUIKA-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN CCOC(=O)C#Cc1ccnn1CC 135336253 351739311 /nfs/dbraw/zinc/73/93/11/351739311.db2.gz MZXZGDZRPIPXDI-UHFFFAOYSA-N 0 0 192.218 0.818 20 30 ACEDRN COC(=O)C#Cc1cnccn1 135336518 351739363 /nfs/dbraw/zinc/73/93/63/351739363.db2.gz CJBVQILUDCSTEI-UHFFFAOYSA-N 0 0 162.148 0.001 20 30 ACEDRN C#CC(=O)N[C@H](C)c1ncc[nH]1 135338873 351739529 /nfs/dbraw/zinc/73/95/29/351739529.db2.gz WWYGWUKYZZVHKT-ZCFIWIBFSA-N 0 0 163.180 0.220 20 30 ACEDRN CCOC(=O)C#Cc1cncnc1 135335629 351739664 /nfs/dbraw/zinc/73/96/64/351739664.db2.gz VIJPYIROZUXIDJ-UHFFFAOYSA-N 0 0 176.175 0.391 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC[C@@H](O)C1 136242920 351741358 /nfs/dbraw/zinc/74/13/58/351741358.db2.gz FDCDWQFRQWFULB-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC[C@H](O)C1 136242810 351741395 /nfs/dbraw/zinc/74/13/95/351741395.db2.gz FDCDWQFRQWFULB-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC[C@@H](O)C1 136242885 351741420 /nfs/dbraw/zinc/74/14/20/351741420.db2.gz FDCDWQFRQWFULB-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC[C@H](O)C1 136242851 351741483 /nfs/dbraw/zinc/74/14/83/351741483.db2.gz FDCDWQFRQWFULB-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN COC(=O)[C@@H]1CC=CC(=O)C1 136657325 351741487 /nfs/dbraw/zinc/74/14/87/351741487.db2.gz AKPIJBFSCOEJSB-ZCFIWIBFSA-N 0 0 154.165 0.695 20 30 ACEDRN C=C[C@@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@@H]12 139527567 351744018 /nfs/dbraw/zinc/74/40/18/351744018.db2.gz GKEXXSPLHBSKEG-XAMCCFCMSA-N 0 0 186.207 0.410 20 30 ACEDRN N#Cc1ccc(CCC(N)=O)cc1 141050685 351745269 /nfs/dbraw/zinc/74/52/69/351745269.db2.gz NUXJEGOVIHTSBC-UHFFFAOYSA-N 0 0 174.203 0.976 20 30 ACEDRN N#CCNC(=O)c1cc(F)ccc1O 149963686 351750019 /nfs/dbraw/zinc/75/00/19/351750019.db2.gz RXHGXCVJIMOSPU-UHFFFAOYSA-N 0 0 194.165 0.785 20 30 ACEDRN C[C@]1(O)CCCN(C(=O)CC#N)C1 157427767 351750911 /nfs/dbraw/zinc/75/09/11/351750911.db2.gz PTVYEPXMKANYLH-VIFPVBQESA-N 0 0 182.223 0.273 20 30 ACEDRN C[C@@]1(O)CCCN(C(=O)CC#N)C1 157427918 351750991 /nfs/dbraw/zinc/75/09/91/351750991.db2.gz PTVYEPXMKANYLH-SECBINFHSA-N 0 0 182.223 0.273 20 30 ACEDRN CC#CCN1C[C@@H](CO)OC(C)(C)C1 158742241 351753823 /nfs/dbraw/zinc/75/38/23/351753823.db2.gz NEBPINSNVLYRQS-JTQLQIEISA-N 0 0 197.278 0.481 20 30 ACEDRN C=CCN1C[C@H](CO)OC(C)(C)C1 158724845 351753871 /nfs/dbraw/zinc/75/38/71/351753871.db2.gz MJEFBECTLYCKSY-SECBINFHSA-N 0 0 185.267 0.644 20 30 ACEDRN CC#CCN1C[C@H](CO)OC(C)(C)C1 158742089 351753894 /nfs/dbraw/zinc/75/38/94/351753894.db2.gz NEBPINSNVLYRQS-SNVBAGLBSA-N 0 0 197.278 0.481 20 30 ACEDRN C=CCN1C[C@@H](CO)OC(C)(C)C1 158724996 351753924 /nfs/dbraw/zinc/75/39/24/351753924.db2.gz MJEFBECTLYCKSY-VIFPVBQESA-N 0 0 185.267 0.644 20 30 ACEDRN C=C[C@H](C)NC(=O)c1nnc[nH]1 158890696 351754530 /nfs/dbraw/zinc/75/45/30/351754530.db2.gz YHUSUUFHBSCKCF-YFKPBYRVSA-N 0 0 166.184 0.109 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1nnc[nH]1 158890839 351754592 /nfs/dbraw/zinc/75/45/92/351754592.db2.gz YHUSUUFHBSCKCF-RXMQYKEDSA-N 0 0 166.184 0.109 20 30 ACEDRN C[C@H](O)C[C@H]1CCCN1CC#N 159355954 351755332 /nfs/dbraw/zinc/75/53/32/351755332.db2.gz NPLXZBOXMOFGKP-DTWKUNHWSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@]1(C)CCOC1 160210836 351755439 /nfs/dbraw/zinc/75/54/39/351755439.db2.gz NKUYSBRUVHJXRE-IONNQARKSA-N 0 0 182.223 0.441 20 30 ACEDRN N#CCCNC(=O)c1cncc(F)c1 160132016 351755546 /nfs/dbraw/zinc/75/55/46/351755546.db2.gz FRPNBAJOKUXTGY-UHFFFAOYSA-N 0 0 193.181 0.864 20 30 ACEDRN C[C@H](O)C[C@@H]1CCCN1CC#N 159355645 351755580 /nfs/dbraw/zinc/75/55/80/351755580.db2.gz NPLXZBOXMOFGKP-IUCAKERBSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@]1(C)CCOC1 160210978 351755647 /nfs/dbraw/zinc/75/56/47/351755647.db2.gz NKUYSBRUVHJXRE-VXNVDRBHSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](O)C[C@H]1CCCN1CC#N 159356115 351755699 /nfs/dbraw/zinc/75/56/99/351755699.db2.gz NPLXZBOXMOFGKP-RKDXNWHRSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](O)C[C@@H]1CCCN1CC#N 159355796 351756024 /nfs/dbraw/zinc/75/60/24/351756024.db2.gz NPLXZBOXMOFGKP-BDAKNGLRSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@]1(C)CCOC1 160211118 351756072 /nfs/dbraw/zinc/75/60/72/351756072.db2.gz NKUYSBRUVHJXRE-CBAPKCEASA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@]1(C)CCOC1 160211232 351756085 /nfs/dbraw/zinc/75/60/85/351756085.db2.gz NKUYSBRUVHJXRE-APPZFPTMSA-N 0 0 182.223 0.441 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCCO1 160405724 351756511 /nfs/dbraw/zinc/75/65/11/351756511.db2.gz PUZOANWSYNXLBJ-MRVPVSSYSA-N 0 0 169.224 0.858 20 30 ACEDRN C=C(C)Cn1ncn(C)c1=O 160410276 351756552 /nfs/dbraw/zinc/75/65/52/351756552.db2.gz OVZOAJURWZIGJX-UHFFFAOYSA-N 0 0 153.185 0.158 20 30 ACEDRN C=CCCn1ncn(C)c1=O 160440675 351756667 /nfs/dbraw/zinc/75/66/67/351756667.db2.gz JRWCZHNDCYYAET-UHFFFAOYSA-N 0 0 153.185 0.158 20 30 ACEDRN Cn1cnn(CCC(C)(C)C#N)c1=O 160405990 351756722 /nfs/dbraw/zinc/75/67/22/351756722.db2.gz BAWJBGUDQNXPOC-UHFFFAOYSA-N 0 0 194.238 0.522 20 30 ACEDRN C=C(C)CNC(=O)c1ccnn1C 160406544 351756730 /nfs/dbraw/zinc/75/67/30/351756730.db2.gz KUSDTGOYTUCUBF-UHFFFAOYSA-N 0 0 179.223 0.726 20 30 ACEDRN CC#CCNC(=O)NC1CCC1 160574423 351757405 /nfs/dbraw/zinc/75/74/05/351757405.db2.gz FZKOWEMIOWKYCK-UHFFFAOYSA-N 0 0 166.224 0.861 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@](C)(O)C1 161023992 351758458 /nfs/dbraw/zinc/75/84/58/351758458.db2.gz GINSULBSERGDQO-PSASIEDQSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@](C)(O)C1 161023853 351758496 /nfs/dbraw/zinc/75/84/96/351758496.db2.gz GINSULBSERGDQO-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@](C)(O)C1 161024147 351758518 /nfs/dbraw/zinc/75/85/18/351758518.db2.gz GINSULBSERGDQO-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@]1(O)CCCN(CCC#N)C1 161009406 351758585 /nfs/dbraw/zinc/75/85/85/351758585.db2.gz MHMKLOUZVPZASJ-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN C[C@@]1(O)CCCN(CCC#N)C1 161009502 351758633 /nfs/dbraw/zinc/75/86/33/351758633.db2.gz MHMKLOUZVPZASJ-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@](C)(O)C1 161024243 351758679 /nfs/dbraw/zinc/75/86/79/351758679.db2.gz GINSULBSERGDQO-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN Cc1cc(C(=O)NCC#N)co1 161482512 351759685 /nfs/dbraw/zinc/75/96/85/351759685.db2.gz UXXSKCYSYLHLNU-UHFFFAOYSA-N 0 0 164.164 0.841 20 30 ACEDRN C=CCNC(=O)[C@@H]1CO[C@@H](C)C1 162171473 351760330 /nfs/dbraw/zinc/76/03/30/351760330.db2.gz UONJUGXMGARBMJ-YUMQZZPRSA-N 0 0 169.224 0.714 20 30 ACEDRN C=CCNC(=O)[C@H]1CO[C@@H](C)C1 162171732 351760360 /nfs/dbraw/zinc/76/03/60/351760360.db2.gz UONJUGXMGARBMJ-JGVFFNPUSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)N(C)CC#N)CO1 162081183 351760461 /nfs/dbraw/zinc/76/04/61/351760461.db2.gz ITHQDEFUEFTFQR-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN CCN(CC#N)C(=O)[C@@H]1CO[C@@H](C)C1 162081578 351760532 /nfs/dbraw/zinc/76/05/32/351760532.db2.gz LNKNYCDLOBZCNM-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)N(C)CCC#N)CO1 162078916 351760542 /nfs/dbraw/zinc/76/05/42/351760542.db2.gz VRWIVWUETUBZNP-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)[C@@H]1CO[C@H](C)C1 162171363 351760620 /nfs/dbraw/zinc/76/06/20/351760620.db2.gz UONJUGXMGARBMJ-SFYZADRCSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)N(C)CC#N)CO1 162081317 351760640 /nfs/dbraw/zinc/76/06/40/351760640.db2.gz ITHQDEFUEFTFQR-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CO[C@@H](C)C1 162081454 351760737 /nfs/dbraw/zinc/76/07/37/351760737.db2.gz LNKNYCDLOBZCNM-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1C[C@H](C(=O)N(C)CCC#N)CO1 162078738 351760819 /nfs/dbraw/zinc/76/08/19/351760819.db2.gz VRWIVWUETUBZNP-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CO[C@H](C)C1 162081712 351760846 /nfs/dbraw/zinc/76/08/46/351760846.db2.gz LNKNYCDLOBZCNM-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C(C)CN(C)C(=O)N1CCOCC1 163106796 351761272 /nfs/dbraw/zinc/76/12/72/351761272.db2.gz LVOGNNUVEGQZEG-UHFFFAOYSA-N 0 0 198.266 0.947 20 30 ACEDRN CC#CCn1ccccc1=O 163075281 351761533 /nfs/dbraw/zinc/76/15/33/351761533.db2.gz ZNQRNKKOIZYDIV-UHFFFAOYSA-N 0 0 147.177 0.872 20 30 ACEDRN C=C(C)CN(C)C(=O)c1cn[nH]n1 163138759 351761554 /nfs/dbraw/zinc/76/15/54/351761554.db2.gz ZZRMTCIWIVXXNO-UHFFFAOYSA-N 0 0 180.211 0.453 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@H]1CCCO1 163788105 351762964 /nfs/dbraw/zinc/76/29/64/351762964.db2.gz AGAABIBAQNLVNE-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@@H]1CCOC1 163783136 351763082 /nfs/dbraw/zinc/76/30/82/351763082.db2.gz KXGPVGHIEJAFEF-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@@H]1CCCO1 163787999 351763126 /nfs/dbraw/zinc/76/31/26/351763126.db2.gz AGAABIBAQNLVNE-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1cn[nH]c1 163787277 351763312 /nfs/dbraw/zinc/76/33/12/351763312.db2.gz JPILYRNYOXNQKE-UHFFFAOYSA-N 0 0 192.222 0.689 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccc(F)cn1 163682237 351763381 /nfs/dbraw/zinc/76/33/81/351763381.db2.gz YPKFXHNOSPKWLU-LURJTMIESA-N 0 0 193.181 0.863 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1ccon1 163786206 351763421 /nfs/dbraw/zinc/76/34/21/351763421.db2.gz BQECHJXPKYROCO-UHFFFAOYSA-N 0 0 193.206 0.954 20 30 ACEDRN CC(C)(C#N)CNC(=O)NC1CC1 163728751 351763554 /nfs/dbraw/zinc/76/35/54/351763554.db2.gz YPKXXIYQHKBNQO-UHFFFAOYSA-N 0 0 181.239 0.998 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccc(F)cn1 163682357 351763614 /nfs/dbraw/zinc/76/36/14/351763614.db2.gz YPKFXHNOSPKWLU-ZCFIWIBFSA-N 0 0 193.181 0.863 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1ccn[nH]1 163788470 351763621 /nfs/dbraw/zinc/76/36/21/351763621.db2.gz IBFZGJAYVXCIKG-UHFFFAOYSA-N 0 0 192.222 0.689 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1COCCO1 167673998 351767829 /nfs/dbraw/zinc/76/78/29/351767829.db2.gz MFFBHHSHUJNFLC-QMMMGPOBSA-N 0 0 185.223 0.094 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCC(=O)NC1 167669440 351767833 /nfs/dbraw/zinc/76/78/33/351767833.db2.gz CVIGNTGFIMPZBJ-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1COCCO1 167674106 351767853 /nfs/dbraw/zinc/76/78/53/351767853.db2.gz MFFBHHSHUJNFLC-MRVPVSSYSA-N 0 0 185.223 0.094 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCC(=O)NC1 167669546 351767861 /nfs/dbraw/zinc/76/78/61/351767861.db2.gz CVIGNTGFIMPZBJ-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(C)CNC(=O)c1cnc[nH]1 167673875 351767916 /nfs/dbraw/zinc/76/79/16/351767916.db2.gz VLVXELKIZJUYIB-UHFFFAOYSA-N 0 0 165.196 0.716 20 30 ACEDRN CC1(C)[C@@H](O)C[C@H]1NC(=O)CC#N 168277691 351769097 /nfs/dbraw/zinc/76/90/97/351769097.db2.gz RMCHQVYEBPUJPF-RQJHMYQMSA-N 0 0 182.223 0.176 20 30 ACEDRN CC1(C)[C@H](O)C[C@H]1NC(=O)CC#N 168277875 351769120 /nfs/dbraw/zinc/76/91/20/351769120.db2.gz RMCHQVYEBPUJPF-RNFRBKRXSA-N 0 0 182.223 0.176 20 30 ACEDRN CC1(C)[C@@H](O)C[C@@H]1NC(=O)CC#N 168277791 351769125 /nfs/dbraw/zinc/76/91/25/351769125.db2.gz RMCHQVYEBPUJPF-BQBZGAKWSA-N 0 0 182.223 0.176 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CCC[C@H]1O 170282410 351772756 /nfs/dbraw/zinc/77/27/56/351772756.db2.gz MMOYMCKKIBLAGW-HTQZYQBOSA-N 0 0 184.239 0.385 20 30 ACEDRN C=CCNC(=O)Nc1ccnn1C 170282428 351772873 /nfs/dbraw/zinc/77/28/73/351772873.db2.gz BMGWBALGLKHEKU-UHFFFAOYSA-N 0 0 180.211 0.728 20 30 ACEDRN N#CCCNC(=O)Nc1ccon1 170588757 351772970 /nfs/dbraw/zinc/77/29/70/351772970.db2.gz MQBHAYMXTTUJLD-UHFFFAOYSA-N 0 0 180.167 0.710 20 30 ACEDRN C=CCNC(=O)Nc1ccon1 170588598 351772985 /nfs/dbraw/zinc/77/29/85/351772985.db2.gz KSLVWQDBIFFAAT-UHFFFAOYSA-N 0 0 167.168 0.982 20 30 ACEDRN C[C@H](O)C1CCN(CC#N)CC1 225775493 351799738 /nfs/dbraw/zinc/79/97/38/351799738.db2.gz OEHMEOCGTMPXIY-QMMMGPOBSA-N 0 0 168.240 0.603 20 30 ACEDRN C=CCNC(=O)N1CCC1 205189448 351784635 /nfs/dbraw/zinc/78/46/35/351784635.db2.gz RNIUFABIVGLURV-UHFFFAOYSA-N 0 0 140.186 0.588 20 30 ACEDRN C[C@H]1CN(C)CCN1C(=O)CC#N 219895403 351791076 /nfs/dbraw/zinc/79/10/76/351791076.db2.gz PWBAGURXJNVRBI-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@@H]1CN(C)CCN1C(=O)CC#N 219895368 351791512 /nfs/dbraw/zinc/79/15/12/351791512.db2.gz PWBAGURXJNVRBI-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@]1(C)CCCOC1 221699403 351793323 /nfs/dbraw/zinc/79/33/23/351793323.db2.gz VTRZOAVTCZYJBB-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@]1(C)CCCOC1 221699286 351793353 /nfs/dbraw/zinc/79/33/53/351793353.db2.gz VTRZOAVTCZYJBB-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@]1(C)CCCOC1 221699233 351793374 /nfs/dbraw/zinc/79/33/74/351793374.db2.gz VTRZOAVTCZYJBB-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@]1(C)CCCOC1 221699351 351793467 /nfs/dbraw/zinc/79/34/67/351793467.db2.gz VTRZOAVTCZYJBB-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN C=CCCC(=O)N1CC[C@@](C)(O)C1 225173075 351796782 /nfs/dbraw/zinc/79/67/82/351796782.db2.gz VNGGTTDXJNXHOY-SNVBAGLBSA-N 0 0 183.251 0.936 20 30 ACEDRN C=CCCC(=O)N1CC[C@](C)(O)C1 225173116 351797162 /nfs/dbraw/zinc/79/71/62/351797162.db2.gz VNGGTTDXJNXHOY-JTQLQIEISA-N 0 0 183.251 0.936 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@](C)(O)C1 225179147 351797241 /nfs/dbraw/zinc/79/72/41/351797241.db2.gz IQTLZSUOEPNXTL-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)(C#N)C(=O)N1CC[C@@](C)(O)C1 225179100 351797343 /nfs/dbraw/zinc/79/73/43/351797343.db2.gz IQTLZSUOEPNXTL-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN C=CCNC(=O)c1cn(C)cn1 225926789 351800477 /nfs/dbraw/zinc/80/04/77/351800477.db2.gz MYQFWCYHUKIIKF-UHFFFAOYSA-N 0 0 165.196 0.336 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cn(C)cn1 225944868 351800623 /nfs/dbraw/zinc/80/06/23/351800623.db2.gz QLSPSTYONFWQHS-ZETCQYMHSA-N 0 0 192.222 0.310 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cn(C)cn1 225944879 351800671 /nfs/dbraw/zinc/80/06/71/351800671.db2.gz QLSPSTYONFWQHS-SSDOTTSWSA-N 0 0 192.222 0.310 20 30 ACEDRN C[C@H](C#N)NC(=O)c1cncs1 226230354 351801338 /nfs/dbraw/zinc/80/13/38/351801338.db2.gz IPBUEZKTCNSUAP-RXMQYKEDSA-N 0 0 181.220 0.785 20 30 ACEDRN C[C@]1(O)CCN(CCC#N)C1 226213712 351801350 /nfs/dbraw/zinc/80/13/50/351801350.db2.gz LBZISXZKHSZEQX-QMMMGPOBSA-N 0 0 154.213 0.357 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cncs1 226230345 351801384 /nfs/dbraw/zinc/80/13/84/351801384.db2.gz IPBUEZKTCNSUAP-YFKPBYRVSA-N 0 0 181.220 0.785 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H](C)n1cccn1 226230497 351801396 /nfs/dbraw/zinc/80/13/96/351801396.db2.gz JTPNCZKSVUXFRS-JGVFFNPUSA-N 0 0 192.222 0.472 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H](C)n1cccn1 226230509 351801400 /nfs/dbraw/zinc/80/14/00/351801400.db2.gz JTPNCZKSVUXFRS-HTQZYQBOSA-N 0 0 192.222 0.472 20 30 ACEDRN COc1ccncc1NC(=O)CC#N 225980516 351801654 /nfs/dbraw/zinc/80/16/54/351801654.db2.gz KVPMZBSPYHBKAO-UHFFFAOYSA-N 0 0 191.190 0.942 20 30 ACEDRN Cc1ncc(C(=O)NCC#N)s1 226231201 351801668 /nfs/dbraw/zinc/80/16/68/351801668.db2.gz VHRGIFQJLYYWNI-UHFFFAOYSA-N 0 0 181.220 0.705 20 30 ACEDRN C[C@@]1(O)CCN(CCC#N)C1 226213703 351801761 /nfs/dbraw/zinc/80/17/61/351801761.db2.gz LBZISXZKHSZEQX-MRVPVSSYSA-N 0 0 154.213 0.357 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H](C)n1cccn1 226230520 351801769 /nfs/dbraw/zinc/80/17/69/351801769.db2.gz JTPNCZKSVUXFRS-YUMQZZPRSA-N 0 0 192.222 0.472 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)[C@H]1CO 226342242 351801962 /nfs/dbraw/zinc/80/19/62/351801962.db2.gz HOIYPBULYIUFCM-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN CN(CCC#N)[C@@H]1CCC[C@H]1O 226276313 351801999 /nfs/dbraw/zinc/80/19/99/351801999.db2.gz PRKUVTOETPUATD-RKDXNWHRSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)[C@H]1CO 226342236 351802026 /nfs/dbraw/zinc/80/20/26/351802026.db2.gz HOIYPBULYIUFCM-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN COC[C@@H]1CCCN(CC#N)C1 226562515 351802033 /nfs/dbraw/zinc/80/20/33/351802033.db2.gz SFPDGOIBVYXWHS-SECBINFHSA-N 0 0 168.240 0.868 20 30 ACEDRN N#CCNC(=O)c1ccc(O)cc1F 226427078 351802164 /nfs/dbraw/zinc/80/21/64/351802164.db2.gz CNPMHLPGLUTGSU-UHFFFAOYSA-N 0 0 194.165 0.785 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)[C@@H]1CO 226342230 351802196 /nfs/dbraw/zinc/80/21/96/351802196.db2.gz HOIYPBULYIUFCM-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)[C@@H]1CO 226342224 351802287 /nfs/dbraw/zinc/80/22/87/351802287.db2.gz HOIYPBULYIUFCM-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1CCN(CC#N)[C@@H]1CO 227005904 351802764 /nfs/dbraw/zinc/80/27/64/351802764.db2.gz RCKMGILWNPHKRL-HTQZYQBOSA-N 0 0 154.213 0.213 20 30 ACEDRN C=CCNC(=O)c1cccc(=O)[nH]1 227875625 351804454 /nfs/dbraw/zinc/80/44/54/351804454.db2.gz FAZDSPHWKVZYGK-UHFFFAOYSA-N 0 0 178.191 0.291 20 30 ACEDRN CO[C@@H](C)Cn1cccc(C#N)c1=O 227953843 351804376 /nfs/dbraw/zinc/80/43/76/351804376.db2.gz CMJBPZHTNWRMIP-QMMMGPOBSA-N 0 0 192.218 0.755 20 30 ACEDRN CO[C@H](C)Cn1cccc(C#N)c1=O 227953852 351804465 /nfs/dbraw/zinc/80/44/65/351804465.db2.gz CMJBPZHTNWRMIP-MRVPVSSYSA-N 0 0 192.218 0.755 20 30 ACEDRN CO[C@H]1CCCN(C(=O)CC#N)C1 228897478 351806421 /nfs/dbraw/zinc/80/64/21/351806421.db2.gz UTIAHLPUIUZKIM-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN N#CCNC(=O)c1c(O)cccc1F 228880240 351806434 /nfs/dbraw/zinc/80/64/34/351806434.db2.gz PMHIUUGKYWJRJC-UHFFFAOYSA-N 0 0 194.165 0.785 20 30 ACEDRN CC[C@@H]1C[C@H]1NC(=O)CC#N 228936654 351806440 /nfs/dbraw/zinc/80/64/40/351806440.db2.gz KXRSALAZVQBHNW-RNFRBKRXSA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@H]1OCC[C@@]1(C)NC(=O)CC#N 229019029 351806596 /nfs/dbraw/zinc/80/65/96/351806596.db2.gz QFPDODMKSXSBCQ-VXNVDRBHSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)C[C@H]1O 229015220 351806613 /nfs/dbraw/zinc/80/66/13/351806613.db2.gz YOHURALMFNSGKM-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H]1CCN(C(=O)CC#N)C[C@@H]1O 229015200 351806753 /nfs/dbraw/zinc/80/67/53/351806753.db2.gz YOHURALMFNSGKM-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1OCC[C@]1(C)NC(=O)CC#N 229019037 351806758 /nfs/dbraw/zinc/80/67/58/351806758.db2.gz QFPDODMKSXSBCQ-CBAPKCEASA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@@H]1CCN(C(=O)CC#N)C[C@H]1O 229015209 351806762 /nfs/dbraw/zinc/80/67/62/351806762.db2.gz YOHURALMFNSGKM-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN CC#CCN1C[C@@H](C)O[C@@H](CO)C1 230012699 351809994 /nfs/dbraw/zinc/80/99/94/351809994.db2.gz HELQPQPAIDIAAD-NXEZZACHSA-N 0 0 183.251 0.091 20 30 ACEDRN C=C(C)CN1C[C@@H](C)O[C@@H](CO)C1 230011045 351810123 /nfs/dbraw/zinc/81/01/23/351810123.db2.gz JPBWNXZTPMTLPZ-NXEZZACHSA-N 0 0 185.267 0.644 20 30 ACEDRN C=C(C)CN1C[C@H](C)O[C@@H](CO)C1 230011049 351810183 /nfs/dbraw/zinc/81/01/83/351810183.db2.gz JPBWNXZTPMTLPZ-VHSXEESVSA-N 0 0 185.267 0.644 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cn(C)cn1 230161917 351810659 /nfs/dbraw/zinc/81/06/59/351810659.db2.gz LWIBWSWSUSVIED-SSDOTTSWSA-N 0 0 192.222 0.452 20 30 ACEDRN CO[C@]1(C)CCCN(C(=O)CC#N)C1 230264234 351810666 /nfs/dbraw/zinc/81/06/66/351810666.db2.gz WUKJCRUBDVEWGJ-SNVBAGLBSA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@]1(O)CCCN(CC#N)CC1 230352421 351810756 /nfs/dbraw/zinc/81/07/56/351810756.db2.gz AHAIRZKJZQIQBF-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN CC#CCNC(=O)c1cc[nH]c(=O)c1 230511755 351810796 /nfs/dbraw/zinc/81/07/96/351810796.db2.gz TXNVBPZYGJBQPF-UHFFFAOYSA-N 0 0 190.202 0.128 20 30 ACEDRN CO[C@@]1(C)CCCN(C(=O)CC#N)C1 230264233 351810801 /nfs/dbraw/zinc/81/08/01/351810801.db2.gz WUKJCRUBDVEWGJ-JTQLQIEISA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cn(C)cn1 230161910 351810913 /nfs/dbraw/zinc/81/09/13/351810913.db2.gz LWIBWSWSUSVIED-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cc[nH]c(=O)c1 230201797 351810950 /nfs/dbraw/zinc/81/09/50/351810950.db2.gz UIAXEIXHVZANLG-ZETCQYMHSA-N 0 0 192.218 0.679 20 30 ACEDRN C[C@@]1(O)CCCN(CC#N)CC1 230352418 351811012 /nfs/dbraw/zinc/81/10/12/351811012.db2.gz AHAIRZKJZQIQBF-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN N#CCNC(=O)CC1CCC1 231291287 351811482 /nfs/dbraw/zinc/81/14/82/351811482.db2.gz JIJUMLPLUHHDLY-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN C=C(C)CNC(=O)c1cc[nH]c(=O)c1 230950577 351811487 /nfs/dbraw/zinc/81/14/87/351811487.db2.gz ORZWKOUJQSYXHP-UHFFFAOYSA-N 0 0 192.218 0.681 20 30 ACEDRN C=C(C)CNC(=O)c1cncnc1 230935934 351811507 /nfs/dbraw/zinc/81/15/07/351811507.db2.gz PLSXGJULPKMHGM-UHFFFAOYSA-N 0 0 177.207 0.783 20 30 ACEDRN C=C(C)CNC(=O)c1cn(C)cn1 230950556 351811524 /nfs/dbraw/zinc/81/15/24/351811524.db2.gz WBANNAOLFZBHDD-UHFFFAOYSA-N 0 0 179.223 0.726 20 30 ACEDRN CC#CCNC(=O)c1cccc(=O)[nH]1 232473497 351814661 /nfs/dbraw/zinc/81/46/61/351814661.db2.gz QPVLPARLYYEZOW-UHFFFAOYSA-N 0 0 190.202 0.128 20 30 ACEDRN CO[C@@H]1C[C@@H](NCC#N)C1(C)C 234836921 351815452 /nfs/dbraw/zinc/81/54/52/351815452.db2.gz XNBJTMOPKBNPHK-HTQZYQBOSA-N 0 0 168.240 0.913 20 30 ACEDRN CO[C@H]1CCN(C(=O)[C@@H](C)C#N)C1 234789099 351815152 /nfs/dbraw/zinc/81/51/52/351815152.db2.gz YAQXXODRNVHKFL-YUMQZZPRSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cncn1C 235113245 351815180 /nfs/dbraw/zinc/81/51/80/351815180.db2.gz FRRLBIFDHIWDLB-SSDOTTSWSA-N 0 0 192.222 0.310 20 30 ACEDRN CO[C@@H]1C[C@H](NCC#N)C1(C)C 234855063 351815500 /nfs/dbraw/zinc/81/55/00/351815500.db2.gz XNBJTMOPKBNPHK-JGVFFNPUSA-N 0 0 168.240 0.913 20 30 ACEDRN CO[C@@H]1CCN(C(=O)[C@H](C)C#N)C1 234820106 351815199 /nfs/dbraw/zinc/81/51/99/351815199.db2.gz YAQXXODRNVHKFL-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN CO[C@H]1CCN(C(=O)[C@H](C)C#N)C1 234790688 351815231 /nfs/dbraw/zinc/81/52/31/351815231.db2.gz YAQXXODRNVHKFL-SFYZADRCSA-N 0 0 182.223 0.393 20 30 ACEDRN CO[C@@H]1CCN(C(=O)[C@@H](C)C#N)C1 234818878 351815257 /nfs/dbraw/zinc/81/52/57/351815257.db2.gz YAQXXODRNVHKFL-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN CO[C@H]1CCN(C(=O)C(C)(C)C#N)C1 234778025 351815708 /nfs/dbraw/zinc/81/57/08/351815708.db2.gz TYDOWKHPMNEDHS-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@@H]1CCN(C(=O)C(C)(C)C#N)C1 234809645 351815441 /nfs/dbraw/zinc/81/54/41/351815441.db2.gz TYDOWKHPMNEDHS-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@H]1CCN(CC#N)C1 234792484 351815460 /nfs/dbraw/zinc/81/54/60/351815460.db2.gz ABCCHBNLQRELHM-ZETCQYMHSA-N 0 0 140.186 0.231 20 30 ACEDRN CO[C@H]1C[C@H](NCC#N)C1(C)C 234793842 351815562 /nfs/dbraw/zinc/81/55/62/351815562.db2.gz XNBJTMOPKBNPHK-YUMQZZPRSA-N 0 0 168.240 0.913 20 30 ACEDRN CO[C@@H]1CCN(CCC#N)C1 234823625 351815736 /nfs/dbraw/zinc/81/57/36/351815736.db2.gz YIBLXGCCQHJVBW-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN CO[C@H]1CCN(CCC#N)C1 234795187 351815823 /nfs/dbraw/zinc/81/58/23/351815823.db2.gz YIBLXGCCQHJVBW-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cccc(=O)[nH]1 235506133 351816276 /nfs/dbraw/zinc/81/62/76/351816276.db2.gz MAMHFTDMKVBISH-ZETCQYMHSA-N 0 0 192.218 0.679 20 30 ACEDRN C=C[C@H](C)NC(=O)C(C)(C)O 235520200 351816398 /nfs/dbraw/zinc/81/63/98/351816398.db2.gz PZOUMIPUOFIZSO-LURJTMIESA-N 0 0 157.213 0.448 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cncn1C 235471718 351816670 /nfs/dbraw/zinc/81/66/70/351816670.db2.gz FRRLBIFDHIWDLB-ZETCQYMHSA-N 0 0 192.222 0.310 20 30 ACEDRN C[C@H]1OCC[C@@]1(C)NCC#N 235594230 351817188 /nfs/dbraw/zinc/81/71/88/351817188.db2.gz ZDFBEJXMCMGWCP-HTQZYQBOSA-N 0 0 154.213 0.667 20 30 ACEDRN Cc1cc(C(=O)NCC#N)ccn1 235750553 351817503 /nfs/dbraw/zinc/81/75/03/351817503.db2.gz LLCVLSYQZLYXQU-UHFFFAOYSA-N 0 0 175.191 0.643 20 30 ACEDRN N#CCN[C@@H]1CCO[C@H]1C1CC1 236210688 351817788 /nfs/dbraw/zinc/81/77/88/351817788.db2.gz CMZORQVSLISQQP-BDAKNGLRSA-N 0 0 166.224 0.667 20 30 ACEDRN N#CCN[C@H]1CCO[C@H]1C1CC1 236210917 351817950 /nfs/dbraw/zinc/81/79/50/351817950.db2.gz CMZORQVSLISQQP-IUCAKERBSA-N 0 0 166.224 0.667 20 30 ACEDRN N#CCN[C@@H]1CCO[C@@H]1C1CC1 236210602 351818119 /nfs/dbraw/zinc/81/81/19/351818119.db2.gz CMZORQVSLISQQP-RKDXNWHRSA-N 0 0 166.224 0.667 20 30 ACEDRN C=CCN1C(=O)NC2(CCC2)C1=O 238066642 351818454 /nfs/dbraw/zinc/81/84/54/351818454.db2.gz WGDLVASYTJRUHU-UHFFFAOYSA-N 0 0 180.207 0.647 20 30 ACEDRN C[C@@H](C#N)CN(C)[C@H]1CCN(C)C1=O 252464901 351838663 /nfs/dbraw/zinc/83/86/63/351838663.db2.gz OXMRDXRTBNDXBN-IUCAKERBSA-N 0 0 195.266 0.309 20 30 ACEDRN C[C@H](C#N)CN(C)[C@H]1CCN(C)C1=O 252464900 351838690 /nfs/dbraw/zinc/83/86/90/351838690.db2.gz OXMRDXRTBNDXBN-BDAKNGLRSA-N 0 0 195.266 0.309 20 30 ACEDRN Oc1ccccc1C=Nn1cnnc1 252605609 351841286 /nfs/dbraw/zinc/84/12/86/351841286.db2.gz GKPHOGZVUNCBKS-UHFFFAOYSA-N 0 0 188.190 0.866 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@@H](C(=O)NCC#N)[C@H]1C 252686376 351841971 /nfs/dbraw/zinc/84/19/71/351841971.db2.gz XUWKTSQYBGFBHK-MAUMQABQSA-N 0 0 196.250 0.686 20 30 ACEDRN CCO[C@@]1(C=O)CCCOC1 257986649 351856642 /nfs/dbraw/zinc/85/66/42/351856642.db2.gz BLCJMXVXJSXXHH-MRVPVSSYSA-N 0 0 158.197 0.771 20 30 ACEDRN CCO[C@]1(C=O)CCCOC1 257986651 351856959 /nfs/dbraw/zinc/85/69/59/351856959.db2.gz BLCJMXVXJSXXHH-QMMMGPOBSA-N 0 0 158.197 0.771 20 30 ACEDRN CCOC1(C=O)CCOCC1 258457249 351862424 /nfs/dbraw/zinc/86/24/24/351862424.db2.gz GRTHVHSFMLMRAN-UHFFFAOYSA-N 0 0 158.197 0.771 20 30 ACEDRN CCO[C@]1(C=O)CCOC1 258481893 351863037 /nfs/dbraw/zinc/86/30/37/351863037.db2.gz JEUQSZADFGAROG-ZETCQYMHSA-N 0 0 144.170 0.381 20 30 ACEDRN CCO[C@@]1(C=O)CCOC1 258481892 351863121 /nfs/dbraw/zinc/86/31/21/351863121.db2.gz JEUQSZADFGAROG-SSDOTTSWSA-N 0 0 144.170 0.381 20 30 ACEDRN CO[C@]1(C=O)CCCOC1 258657371 351865654 /nfs/dbraw/zinc/86/56/54/351865654.db2.gz ZZKJRUTXPYKBRX-ZETCQYMHSA-N 0 0 144.170 0.381 20 30 ACEDRN CO[C@@]1(C=O)CCCOC1 258657336 351865656 /nfs/dbraw/zinc/86/56/56/351865656.db2.gz ZZKJRUTXPYKBRX-SSDOTTSWSA-N 0 0 144.170 0.381 20 30 ACEDRN CC(C)CN1CCOC[C@H]1C#N 259263694 351871723 /nfs/dbraw/zinc/87/17/23/351871723.db2.gz JKNRFLNWLPPPKR-SECBINFHSA-N 0 0 168.240 0.867 20 30 ACEDRN CC(C)CN1CCOC[C@@H]1C#N 259263697 351872015 /nfs/dbraw/zinc/87/20/15/351872015.db2.gz JKNRFLNWLPPPKR-VIFPVBQESA-N 0 0 168.240 0.867 20 30 ACEDRN CCN1CCOC[C@@H]1C#N 259295712 351872646 /nfs/dbraw/zinc/87/26/46/351872646.db2.gz LFJNDNYGSQXVHK-ZETCQYMHSA-N 0 0 140.186 0.231 20 30 ACEDRN C=CCN1CCNC(=O)C1(C)C 259407424 351874232 /nfs/dbraw/zinc/87/42/32/351874232.db2.gz YGIYKEBVZWMQTN-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN C=CCN1CCN(CC)C(=O)C1 259438014 351874524 /nfs/dbraw/zinc/87/45/24/351874524.db2.gz OIMULYKJJYWHIW-UHFFFAOYSA-N 0 0 168.240 0.337 20 30 ACEDRN C=CCN1CC(=O)NCC1(C)C 259399991 351874753 /nfs/dbraw/zinc/87/47/53/351874753.db2.gz XQPQEMSFMMNFDW-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN Cc1[nH]nc(C(=O)NCC#N)c1C 259601258 351876777 /nfs/dbraw/zinc/87/67/77/351876777.db2.gz HTZUFXJLXQHOOK-UHFFFAOYSA-N 0 0 178.195 0.280 20 30 ACEDRN Cc1cc(C(=O)N(C)CCC#N)[nH]n1 259563372 351876798 /nfs/dbraw/zinc/87/67/98/351876798.db2.gz CGQBNRWLCFLZPV-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN Cc1cc(C(=O)N[C@@H](C)CC#N)[nH]n1 259591125 351876941 /nfs/dbraw/zinc/87/69/41/351876941.db2.gz GWAXSWJKBLZKMU-LURJTMIESA-N 0 0 192.222 0.750 20 30 ACEDRN Cc1[nH]nc(C(=O)N[C@H](C)C#N)c1C 259616844 351877068 /nfs/dbraw/zinc/87/70/68/351877068.db2.gz JFAZSRLEUBVATR-RXMQYKEDSA-N 0 0 192.222 0.668 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NCC#N)CCO1 259652594 351877380 /nfs/dbraw/zinc/87/73/80/351877380.db2.gz MODBTHMFXFSNLW-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NCC#N)CCO1 259652599 351877450 /nfs/dbraw/zinc/87/74/50/351877450.db2.gz MODBTHMFXFSNLW-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN Cc1cc(C(=O)NC[C@@H](C)C#N)[nH]n1 259662700 351877453 /nfs/dbraw/zinc/87/74/53/351877453.db2.gz NSSLUKSWVQTJML-LURJTMIESA-N 0 0 192.222 0.608 20 30 ACEDRN N#CCC(=O)N1CCC(F)(F)C1 259666793 351877480 /nfs/dbraw/zinc/87/74/80/351877480.db2.gz YGBAHEBCDFRCLF-UHFFFAOYSA-N 0 0 174.150 0.768 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cc[nH]c1 259636913 351877485 /nfs/dbraw/zinc/87/74/85/351877485.db2.gz LCPFCWMZGHRXRR-SSDOTTSWSA-N 0 0 177.207 0.904 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NCC#N)CCO1 259652592 351877516 /nfs/dbraw/zinc/87/75/16/351877516.db2.gz MODBTHMFXFSNLW-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NCC#N)CCO1 259652597 351877530 /nfs/dbraw/zinc/87/75/30/351877530.db2.gz MODBTHMFXFSNLW-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cc[nH]c1 259636917 351877587 /nfs/dbraw/zinc/87/75/87/351877587.db2.gz LCPFCWMZGHRXRR-ZETCQYMHSA-N 0 0 177.207 0.904 20 30 ACEDRN Cc1ncncc1C(=O)NCC#N 259644765 351877641 /nfs/dbraw/zinc/87/76/41/351877641.db2.gz LXCVYMAVIYEFQX-UHFFFAOYSA-N 0 0 176.179 0.038 20 30 ACEDRN Cc1cc(C(=O)NC[C@H](C)C#N)[nH]n1 259662703 351877724 /nfs/dbraw/zinc/87/77/24/351877724.db2.gz NSSLUKSWVQTJML-ZCFIWIBFSA-N 0 0 192.222 0.608 20 30 ACEDRN Cc1nocc1C(=O)NCC#N 259705586 351878380 /nfs/dbraw/zinc/87/83/80/351878380.db2.gz SDXIDBLPTUKHBX-UHFFFAOYSA-N 0 0 165.152 0.236 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccn(C)c1 259700531 351878462 /nfs/dbraw/zinc/87/84/62/351878462.db2.gz RNYXGSSLRKHJFD-QMMMGPOBSA-N 0 0 191.234 0.915 20 30 ACEDRN Cc1cnc(C(=O)NC[C@@H](C)C#N)o1 259759511 351879039 /nfs/dbraw/zinc/87/90/39/351879039.db2.gz ZKMHBDLFRJORNM-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN CC(C)c1cc(C(=O)NCC#N)[nH]n1 259724097 351878581 /nfs/dbraw/zinc/87/85/81/351878581.db2.gz VHSVMHBEUAHJNI-UHFFFAOYSA-N 0 0 192.222 0.786 20 30 ACEDRN CN(CC#N)C(=O)c1ccncn1 259710283 351878586 /nfs/dbraw/zinc/87/85/86/351878586.db2.gz SWAOKUQZLPDLJP-UHFFFAOYSA-N 0 0 176.179 0.072 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1ccn(C)c1 259740227 351878687 /nfs/dbraw/zinc/87/86/87/351878687.db2.gz XHZBSLSZPOTCIS-ZETCQYMHSA-N 0 0 177.207 0.667 20 30 ACEDRN Cc1cc(C(=O)N[C@@H](C)C#N)[nH]n1 259718312 351878765 /nfs/dbraw/zinc/87/87/65/351878765.db2.gz UNDCFEVHHOHBJE-LURJTMIESA-N 0 0 178.195 0.360 20 30 ACEDRN C[C@H](C#N)NC(=O)c1ccn(C)c1 259740223 351878813 /nfs/dbraw/zinc/87/88/13/351878813.db2.gz XHZBSLSZPOTCIS-SSDOTTSWSA-N 0 0 177.207 0.667 20 30 ACEDRN Cc1cc(C(=O)N[C@H](C)C#N)[nH]n1 259718313 351878826 /nfs/dbraw/zinc/87/88/26/351878826.db2.gz UNDCFEVHHOHBJE-ZCFIWIBFSA-N 0 0 178.195 0.360 20 30 ACEDRN CCC(=O)N1CCOC[C@H]1C#N 259895821 351881196 /nfs/dbraw/zinc/88/11/96/351881196.db2.gz INLVNMWQCGHKRR-SSDOTTSWSA-N 0 0 168.196 0.147 20 30 ACEDRN N#C[C@H]1COCCN1C(=O)C1CC1 259847911 351881234 /nfs/dbraw/zinc/88/12/34/351881234.db2.gz FTMGFWIIVVBMRI-QMMMGPOBSA-N 0 0 180.207 0.147 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)C1CC1 259847910 351881441 /nfs/dbraw/zinc/88/14/41/351881441.db2.gz FTMGFWIIVVBMRI-MRVPVSSYSA-N 0 0 180.207 0.147 20 30 ACEDRN N#C[C@H]1COCCN1CC1CC1 259955946 351881674 /nfs/dbraw/zinc/88/16/74/351881674.db2.gz JDECLWGIJDXAKZ-VIFPVBQESA-N 0 0 166.224 0.621 20 30 ACEDRN N#C[C@@H]1COCCN1CC1CC1 259955943 351881680 /nfs/dbraw/zinc/88/16/80/351881680.db2.gz JDECLWGIJDXAKZ-SECBINFHSA-N 0 0 166.224 0.621 20 30 ACEDRN N#CCN1CC(=O)N[C@H]2CCCC[C@@H]21 260137961 351883305 /nfs/dbraw/zinc/88/33/05/351883305.db2.gz OTTSECCJIXKWST-IUCAKERBSA-N 0 0 193.250 0.253 20 30 ACEDRN N#C[C@H]1COCCN1CC(F)(F)F 260179977 351883314 /nfs/dbraw/zinc/88/33/14/351883314.db2.gz UGTVQZBPSSONTL-LURJTMIESA-N 0 0 194.156 0.773 20 30 ACEDRN N#CCN1CC(=O)N[C@H]2CCCC[C@H]21 260137954 351883336 /nfs/dbraw/zinc/88/33/36/351883336.db2.gz OTTSECCJIXKWST-DTWKUNHWSA-N 0 0 193.250 0.253 20 30 ACEDRN N#C[C@H]1CSCCN1C(=O)C1CC1 260184722 351883419 /nfs/dbraw/zinc/88/34/19/351883419.db2.gz USZCMDYZSCBUOR-QMMMGPOBSA-N 0 0 196.275 0.864 20 30 ACEDRN N#CCN1CC(=O)N[C@@H]2CCCC[C@@H]21 260137948 351883501 /nfs/dbraw/zinc/88/35/01/351883501.db2.gz OTTSECCJIXKWST-BDAKNGLRSA-N 0 0 193.250 0.253 20 30 ACEDRN N#C[C@@H]1COCCN1CC(F)(F)F 260179979 351883502 /nfs/dbraw/zinc/88/35/02/351883502.db2.gz UGTVQZBPSSONTL-ZCFIWIBFSA-N 0 0 194.156 0.773 20 30 ACEDRN N#CC#CC1CC1 260136605 351883615 /nfs/dbraw/zinc/88/36/15/351883615.db2.gz FHFHWRSVWBEJNN-UHFFFAOYSA-N 0 0 91.113 0.923 20 30 ACEDRN N#C[C@@H]1CSCCN1C(=O)C1CC1 260184706 351883621 /nfs/dbraw/zinc/88/36/21/351883621.db2.gz USZCMDYZSCBUOR-MRVPVSSYSA-N 0 0 196.275 0.864 20 30 ACEDRN N#CCN1CC(=O)N[C@@H]2CCCC[C@H]21 260137966 351883628 /nfs/dbraw/zinc/88/36/28/351883628.db2.gz OTTSECCJIXKWST-RKDXNWHRSA-N 0 0 193.250 0.253 20 30 ACEDRN CCC(=O)N1CCSC[C@H]1C#N 260199803 351884093 /nfs/dbraw/zinc/88/40/93/351884093.db2.gz VIXIGVYWQOVRTR-SSDOTTSWSA-N 0 0 184.264 0.864 20 30 ACEDRN N#CCCNc1cnccn1 260256536 351884182 /nfs/dbraw/zinc/88/41/82/351884182.db2.gz WXPHEQCNWMVXJU-UHFFFAOYSA-N 0 0 148.169 0.802 20 30 ACEDRN C[C@H]1NC(=O)CC[C@H]1C#N 260195746 351884289 /nfs/dbraw/zinc/88/42/89/351884289.db2.gz QHIXHBVTXVWUOW-RITPCOANSA-N 0 0 138.170 0.425 20 30 ACEDRN C[C@@H]1NC(=O)CC[C@H]1C#N 260195751 351884296 /nfs/dbraw/zinc/88/42/96/351884296.db2.gz QHIXHBVTXVWUOW-WDSKDSINSA-N 0 0 138.170 0.425 20 30 ACEDRN C[C@@H]1NC(=O)CC[C@@H]1C#N 260195732 351884301 /nfs/dbraw/zinc/88/43/01/351884301.db2.gz QHIXHBVTXVWUOW-NTSWFWBYSA-N 0 0 138.170 0.425 20 30 ACEDRN CCC(=O)N1CCSC[C@@H]1C#N 260199805 351884320 /nfs/dbraw/zinc/88/43/20/351884320.db2.gz VIXIGVYWQOVRTR-ZETCQYMHSA-N 0 0 184.264 0.864 20 30 ACEDRN N#CCNC(=O)[C@H]1CCCSC1 260225324 351884324 /nfs/dbraw/zinc/88/43/24/351884324.db2.gz WLYNQSSOCBTPPP-ZETCQYMHSA-N 0 0 184.264 0.769 20 30 ACEDRN C[C@H]1NC(=O)CC[C@@H]1C#N 260195738 351884384 /nfs/dbraw/zinc/88/43/84/351884384.db2.gz QHIXHBVTXVWUOW-PHDIDXHHSA-N 0 0 138.170 0.425 20 30 ACEDRN CC(C)CC(=O)N1CCOC[C@H]1C#N 260320697 351884782 /nfs/dbraw/zinc/88/47/82/351884782.db2.gz ZLMUHTQUGPAFDA-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN CNc1cc(C#N)cnn1 260314723 351884807 /nfs/dbraw/zinc/88/48/07/351884807.db2.gz OBACDVSXIWVJSN-UHFFFAOYSA-N 0 0 134.142 0.390 20 30 ACEDRN CCN1CCN(CCC#N)[C@@H](C)C1=O 260303626 351884851 /nfs/dbraw/zinc/88/48/51/351884851.db2.gz BICQARSKJJZIGJ-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CC(C)C(=O)N1CCOC[C@@H]1C#N 260318057 351884881 /nfs/dbraw/zinc/88/48/81/351884881.db2.gz ZJPHBWBXMPBKJT-QMMMGPOBSA-N 0 0 182.223 0.393 20 30 ACEDRN CC(C)[C@H]1C(=O)NCCN1CCC#N 260306566 351884951 /nfs/dbraw/zinc/88/49/51/351884951.db2.gz BLCGOLSZFOSQGW-VIFPVBQESA-N 0 0 195.266 0.356 20 30 ACEDRN COC1CN(CCC#N)C1 260308576 351884965 /nfs/dbraw/zinc/88/49/65/351884965.db2.gz WXWNOXYHGSJBEY-UHFFFAOYSA-N 0 0 140.186 0.231 20 30 ACEDRN CC(C)CC(=O)N1CCOC[C@@H]1C#N 260320703 351885054 /nfs/dbraw/zinc/88/50/54/351885054.db2.gz ZLMUHTQUGPAFDA-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN N#C[C@@]1(N)COc2ccccc2C1 260455233 351885520 /nfs/dbraw/zinc/88/55/20/351885520.db2.gz NVJMEYUFMVEHCY-SNVBAGLBSA-N 0 0 174.203 0.843 20 30 ACEDRN C[C@H]1C(=O)N(C[C@@H](C)C#N)C(=O)N1C 261051961 351888124 /nfs/dbraw/zinc/88/81/24/351888124.db2.gz JVSGIIAVWMFABC-BQBZGAKWSA-N 0 0 195.222 0.429 20 30 ACEDRN C[C@H](C#N)CN1C(=O)[C@@H](C)N(C)C1=O 261051963 351888225 /nfs/dbraw/zinc/88/82/25/351888225.db2.gz JVSGIIAVWMFABC-RNFRBKRXSA-N 0 0 195.222 0.429 20 30 ACEDRN C[C@@H](C#N)CN1C(=O)[C@@H](C)N(C)C1=O 261051962 351888409 /nfs/dbraw/zinc/88/84/09/351888409.db2.gz JVSGIIAVWMFABC-NKWVEPMBSA-N 0 0 195.222 0.429 20 30 ACEDRN C[C@H](C#N)CN1C(=O)[C@H](C)N(C)C1=O 261051964 351888452 /nfs/dbraw/zinc/88/84/52/351888452.db2.gz JVSGIIAVWMFABC-RQJHMYQMSA-N 0 0 195.222 0.429 20 30 ACEDRN C[C@H](C#N)CN1C(=O)N[C@@H](C)C1=O 261068736 351888756 /nfs/dbraw/zinc/88/87/56/351888756.db2.gz ORHSEHPZGWSDQL-RITPCOANSA-N 0 0 181.195 0.086 20 30 ACEDRN CCN1CCCN(CCC#N)CC1=O 261091759 351888900 /nfs/dbraw/zinc/88/89/00/351888900.db2.gz VNXZICWACVMLPQ-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN C[C@@H](C#N)CN1C(=O)N[C@H](C)C1=O 261068732 351888992 /nfs/dbraw/zinc/88/89/92/351888992.db2.gz ORHSEHPZGWSDQL-NTSWFWBYSA-N 0 0 181.195 0.086 20 30 ACEDRN C[C@H](C#N)CN1C(=O)N[C@H](C)C1=O 261068734 351888999 /nfs/dbraw/zinc/88/89/99/351888999.db2.gz ORHSEHPZGWSDQL-PHDIDXHHSA-N 0 0 181.195 0.086 20 30 ACEDRN CC(C)N1CCN(CC#N)CC1=O 261068207 351889098 /nfs/dbraw/zinc/88/90/98/351889098.db2.gz ONXFTWHMCVNBAL-UHFFFAOYSA-N 0 0 181.239 0.063 20 30 ACEDRN N#CCCN1C(=O)[C@H]2CC[C@H]2C1=O 261102162 351889196 /nfs/dbraw/zinc/88/91/96/351889196.db2.gz YQSZVLUYDHLCFU-KNVOCYPGSA-N 0 0 178.191 0.295 20 30 ACEDRN CCN1CC(=O)N(C[C@H](C)C#N)C1=O 261098123 351889229 /nfs/dbraw/zinc/88/92/29/351889229.db2.gz XNECBBRAAUXMJA-SSDOTTSWSA-N 0 0 195.222 0.430 20 30 ACEDRN CC(C)N(CC#N)C1COC1 261153898 351889744 /nfs/dbraw/zinc/88/97/44/351889744.db2.gz URIVMKWBJGGTRW-UHFFFAOYSA-N 0 0 154.213 0.619 20 30 ACEDRN N#CC1CCC(CNC(N)=O)CC1 261193296 351890387 /nfs/dbraw/zinc/89/03/87/351890387.db2.gz LEABMGGREHGCMI-UHFFFAOYSA-N 0 0 181.239 0.985 20 30 ACEDRN Cc1cc(CO)ncc1C#N 261508246 351892019 /nfs/dbraw/zinc/89/20/19/351892019.db2.gz QUELRXLINGKTDA-UHFFFAOYSA-N 0 0 148.165 0.754 20 30 ACEDRN Cc1ncnc(C#N)c1F 261507791 351892112 /nfs/dbraw/zinc/89/21/12/351892112.db2.gz MIBNNRYVQBBWGP-UHFFFAOYSA-N 0 0 137.117 0.796 20 30 ACEDRN C[C@H]1CCN(CCC#N)C[C@H]1O 299891343 351893299 /nfs/dbraw/zinc/89/32/99/351893299.db2.gz OLXBXDLUQKYDMI-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@@H]1CCN(CCC#N)C[C@H]1O 299891344 351893427 /nfs/dbraw/zinc/89/34/27/351893427.db2.gz OLXBXDLUQKYDMI-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN C=C(C)CN1C[C@H](C)O[C@H](CO)C1 299908533 351893711 /nfs/dbraw/zinc/89/37/11/351893711.db2.gz JPBWNXZTPMTLPZ-UWVGGRQHSA-N 0 0 185.267 0.644 20 30 ACEDRN C=C(C)CN1C[C@@H](CO)O[C@H](C)C1 299908534 351893844 /nfs/dbraw/zinc/89/38/44/351893844.db2.gz JPBWNXZTPMTLPZ-ZJUUUORDSA-N 0 0 185.267 0.644 20 30 ACEDRN CC#CCN1C[C@@H](CO)O[C@H](C)C1 299906573 351893929 /nfs/dbraw/zinc/89/39/29/351893929.db2.gz HELQPQPAIDIAAD-ZJUUUORDSA-N 0 0 183.251 0.091 20 30 ACEDRN C[C@@H]1CCN(CC#N)[C@H]1CO 299913738 351894328 /nfs/dbraw/zinc/89/43/28/351894328.db2.gz RCKMGILWNPHKRL-SFYZADRCSA-N 0 0 154.213 0.213 20 30 ACEDRN CC#CCN1C[C@H](C)O[C@H](CO)C1 299906572 351894408 /nfs/dbraw/zinc/89/44/08/351894408.db2.gz HELQPQPAIDIAAD-UWVGGRQHSA-N 0 0 183.251 0.091 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCN(C)C[C@H]1C 300353861 351895605 /nfs/dbraw/zinc/89/56/05/351895605.db2.gz QXXYZCUGUHCLLL-RKDXNWHRSA-N 0 0 195.266 0.309 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCN(C)C[C@H]1C 300353860 351895678 /nfs/dbraw/zinc/89/56/78/351895678.db2.gz QXXYZCUGUHCLLL-DTWKUNHWSA-N 0 0 195.266 0.309 20 30 ACEDRN C[C@@H]1OCC[C@]1(C)NCC#N 300373716 351896282 /nfs/dbraw/zinc/89/62/82/351896282.db2.gz ZDFBEJXMCMGWCP-YUMQZZPRSA-N 0 0 154.213 0.667 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)CCCO1 300883556 351897750 /nfs/dbraw/zinc/89/77/50/351897750.db2.gz LSPSGNOWTRWPGM-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)CCCO1 300883553 351897787 /nfs/dbraw/zinc/89/77/87/351897787.db2.gz LSPSGNOWTRWPGM-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCSc1nnc(CC#N)n1C 306150812 351899795 /nfs/dbraw/zinc/89/97/95/351899795.db2.gz FOVMHDFRIRSTOY-UHFFFAOYSA-N 0 0 182.252 0.993 20 30 ACEDRN CC#CC(=O)NCc1cc(C)n[nH]1 306156812 351901766 /nfs/dbraw/zinc/90/17/66/351901766.db2.gz LDVUFSRIONYEHD-UHFFFAOYSA-N 0 0 177.207 0.358 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(O)C1CC1 306156981 351902574 /nfs/dbraw/zinc/90/25/74/351902574.db2.gz LSISQZMCJQPOSD-SNVBAGLBSA-N 0 0 181.235 0.287 20 30 ACEDRN C[C@@H]1CN(CC#N)C[C@@H](C)S1=O 306159201 351903223 /nfs/dbraw/zinc/90/32/23/351903223.db2.gz LDYCIDIPTCOJAA-HTQZYQBOSA-N 0 0 186.280 0.351 20 30 ACEDRN CC#CC(=O)NC[C@](C)(O)C1CC1 306156978 351902901 /nfs/dbraw/zinc/90/29/01/351902901.db2.gz LSISQZMCJQPOSD-JTQLQIEISA-N 0 0 181.235 0.287 20 30 ACEDRN N#CCNC(=O)c1cc(C#N)cs1 306161758 351903236 /nfs/dbraw/zinc/90/32/36/351903236.db2.gz GPZUTMKJZRZCGN-UHFFFAOYSA-N 0 0 191.215 0.873 20 30 ACEDRN C[C@H]1C[C@@H](CO)CCN1CCC#N 306158233 351903294 /nfs/dbraw/zinc/90/32/94/351903294.db2.gz DUXQPFXRQQQEQU-UWVGGRQHSA-N 0 0 182.267 0.993 20 30 ACEDRN C#Cc1ccc(C(=O)NOC)nc1 306157889 351903480 /nfs/dbraw/zinc/90/34/80/351903480.db2.gz MFPBDSRDGNMXOX-UHFFFAOYSA-N 0 0 176.175 0.354 20 30 ACEDRN C[C@H]1CN(CC#N)C[C@@H](C)[S@]1=O 306159210 351903651 /nfs/dbraw/zinc/90/36/51/351903651.db2.gz LDYCIDIPTCOJAA-IJBDUVHLSA-N 0 0 186.280 0.351 20 30 ACEDRN CC1(C)CN(CC#N)CC[C@H]1O 306168410 351904059 /nfs/dbraw/zinc/90/40/59/351904059.db2.gz QGRCEWWBEMVWET-MRVPVSSYSA-N 0 0 168.240 0.603 20 30 ACEDRN CC1(C)CN(CC#N)CC[C@@H]1O 306168421 351904138 /nfs/dbraw/zinc/90/41/38/351904138.db2.gz QGRCEWWBEMVWET-QMMMGPOBSA-N 0 0 168.240 0.603 20 30 ACEDRN CCCC(=O)N1CCOC[C@H]1C#N 306169883 351904577 /nfs/dbraw/zinc/90/45/77/351904577.db2.gz XAGTYYWIULNLNE-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN N#CC1(CN2CC[C@H](O)C2)CC1 306172641 351904657 /nfs/dbraw/zinc/90/46/57/351904657.db2.gz AFRMFJOXZAHNKL-QMMMGPOBSA-N 0 0 166.224 0.357 20 30 ACEDRN CC#CC(=O)N[C@@H]1C=C[C@H](CO)C1 306180908 351905336 /nfs/dbraw/zinc/90/53/36/351905336.db2.gz SMSPLJPRWHLCOQ-DTWKUNHWSA-N 0 0 179.219 0.063 20 30 ACEDRN CCNC(=O)N1CC(C)(C#N)C1 306195099 351905667 /nfs/dbraw/zinc/90/56/67/351905667.db2.gz NLTIUWCKGGSANJ-UHFFFAOYSA-N 0 0 167.212 0.561 20 30 ACEDRN N#CC1(C(=O)NCCF)CCC1 306191633 351905823 /nfs/dbraw/zinc/90/58/23/351905823.db2.gz HPBZPYXLPOONBY-UHFFFAOYSA-N 0 0 170.187 0.766 20 30 ACEDRN CSCC(=O)NC1(C#N)CCC1 306191338 351905828 /nfs/dbraw/zinc/90/58/28/351905828.db2.gz GKPNJGQZBSIHFM-UHFFFAOYSA-N 0 0 184.264 0.912 20 30 ACEDRN C=CCN1CCn2cnnc2[C@H]1C 306198743 351906459 /nfs/dbraw/zinc/90/64/59/351906459.db2.gz YRVFLQWRTAQMIW-MRVPVSSYSA-N 0 0 178.239 0.841 20 30 ACEDRN CC#CCCn1ccncc1=O 306201216 351906470 /nfs/dbraw/zinc/90/64/70/351906470.db2.gz QAEVUCDXIYBQOO-UHFFFAOYSA-N 0 0 162.192 0.657 20 30 ACEDRN C=CCN1CCn2cnnc2[C@@H]1C 306198744 351906483 /nfs/dbraw/zinc/90/64/83/351906483.db2.gz YRVFLQWRTAQMIW-QMMMGPOBSA-N 0 0 178.239 0.841 20 30 ACEDRN C=C(CC)Cn1c(=O)ncn1C 306197433 351906517 /nfs/dbraw/zinc/90/65/17/351906517.db2.gz XCLFVTFUMFQCSZ-UHFFFAOYSA-N 0 0 167.212 0.548 20 30 ACEDRN N#CCNC(=O)[C@@H]1CC=CCC1 306204618 351906616 /nfs/dbraw/zinc/90/66/16/351906616.db2.gz UAQPSAYXZQWDLE-MRVPVSSYSA-N 0 0 164.208 0.982 20 30 ACEDRN N#CCC(=O)N1CCC=C(F)C1 306199891 351906673 /nfs/dbraw/zinc/90/66/73/351906673.db2.gz SDVYEQJDBRRGRO-UHFFFAOYSA-N 0 0 168.171 0.986 20 30 ACEDRN N#CCNC(=O)[C@H]1CC=CCC1 306204619 351907198 /nfs/dbraw/zinc/90/71/98/351907198.db2.gz UAQPSAYXZQWDLE-QMMMGPOBSA-N 0 0 164.208 0.982 20 30 ACEDRN CC#CCn1ncc(C)cc1=O 306208325 351907240 /nfs/dbraw/zinc/90/72/40/351907240.db2.gz LTJYIILPIGKNID-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN CC1(C)CN(CCC#N)C[C@H]1O 306211535 351907747 /nfs/dbraw/zinc/90/77/47/351907747.db2.gz QLKQVSDSLVCRJC-MRVPVSSYSA-N 0 0 168.240 0.603 20 30 ACEDRN C=CCn1cnc2c(c1=O)CCC2 306212329 351907897 /nfs/dbraw/zinc/90/78/97/351907897.db2.gz RXXFZZGCQGDLSF-UHFFFAOYSA-N 0 0 176.219 0.918 20 30 ACEDRN CCc1[nH]ccc1C(=O)NCC#N 306214268 351908034 /nfs/dbraw/zinc/90/80/34/351908034.db2.gz MVVRFWWYCOGZLC-UHFFFAOYSA-N 0 0 177.207 0.830 20 30 ACEDRN CC1(C)CN(CCC#N)C[C@@H]1O 306211536 351908130 /nfs/dbraw/zinc/90/81/30/351908130.db2.gz QLKQVSDSLVCRJC-QMMMGPOBSA-N 0 0 168.240 0.603 20 30 ACEDRN CC#CCN1CC[S@](=O)CC1(C)C 306220244 351908399 /nfs/dbraw/zinc/90/83/99/351908399.db2.gz UPVDPYFOIPKXSD-ZDUSSCGKSA-N 0 0 199.319 0.853 20 30 ACEDRN CC#CCN1CC[S@@](=O)CC1(C)C 306220243 351908502 /nfs/dbraw/zinc/90/85/02/351908502.db2.gz UPVDPYFOIPKXSD-CYBMUJFWSA-N 0 0 199.319 0.853 20 30 ACEDRN C=C(C)Cn1c(=O)ncn1C 306218750 351908629 /nfs/dbraw/zinc/90/86/29/351908629.db2.gz LZIFWWUCVPZYEW-UHFFFAOYSA-N 0 0 153.185 0.158 20 30 ACEDRN CC[C@@H](O)CN1CC[C@@](F)(C#N)C1 306221169 351909069 /nfs/dbraw/zinc/90/90/69/351909069.db2.gz OZXWEFGSROQDPX-RKDXNWHRSA-N 0 0 186.230 0.695 20 30 ACEDRN CC[C@@H](O)CN1CC[C@](F)(C#N)C1 306221168 351909436 /nfs/dbraw/zinc/90/94/36/351909436.db2.gz OZXWEFGSROQDPX-BDAKNGLRSA-N 0 0 186.230 0.695 20 30 ACEDRN CC#CCCn1nnnc1C 306223620 351909857 /nfs/dbraw/zinc/90/98/57/351909857.db2.gz SGOBZGUDQXZXAE-UHFFFAOYSA-N 0 0 150.185 0.395 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cccn1C 306224608 351909897 /nfs/dbraw/zinc/90/98/97/351909897.db2.gz ZVLUUGWSDOUBQF-ZETCQYMHSA-N 0 0 177.207 0.667 20 30 ACEDRN CC#CCn1cc([N+](=O)[O-])cn1 306223769 351910045 /nfs/dbraw/zinc/91/00/45/351910045.db2.gz YXUSKQXHPPEORY-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN CC#CCNC(=O)C1(O)CCCC1 306226751 351910593 /nfs/dbraw/zinc/91/05/93/351910593.db2.gz GLAMOIZPWNGLNT-UHFFFAOYSA-N 0 0 181.235 0.431 20 30 ACEDRN CC#CCNC(=O)c1cnns1 306253911 351912931 /nfs/dbraw/zinc/91/29/31/351912931.db2.gz VZJILVAPNKEASV-UHFFFAOYSA-N 0 0 181.220 0.291 20 30 ACEDRN CC1CN(C(=O)[C@H](C)C#N)C1 306241304 351912190 /nfs/dbraw/zinc/91/21/90/351912190.db2.gz HUROFMNUSNLOQW-SSDOTTSWSA-N 0 0 152.197 0.624 20 30 ACEDRN CC1CN(C(=O)[C@@H](C)C#N)C1 306241307 351912245 /nfs/dbraw/zinc/91/22/45/351912245.db2.gz HUROFMNUSNLOQW-ZETCQYMHSA-N 0 0 152.197 0.624 20 30 ACEDRN CCCC(=O)N[C@@]1(C#N)CCOC1 306240585 351912312 /nfs/dbraw/zinc/91/23/12/351912312.db2.gz KOXGWDQMICZCJL-SECBINFHSA-N 0 0 182.223 0.585 20 30 ACEDRN CCCC(=O)N[C@]1(C#N)CCOC1 306240586 351912344 /nfs/dbraw/zinc/91/23/44/351912344.db2.gz KOXGWDQMICZCJL-VIFPVBQESA-N 0 0 182.223 0.585 20 30 ACEDRN N#CC1(CN2CCC[C@H](O)C2)CC1 306249801 351912827 /nfs/dbraw/zinc/91/28/27/351912827.db2.gz RCPOUWQXFTYXIJ-VIFPVBQESA-N 0 0 180.251 0.747 20 30 ACEDRN C=C(C)CS(=O)(=O)N1CCCC1 306257022 351912974 /nfs/dbraw/zinc/91/29/74/351912974.db2.gz YLQHQIWOHWYSDR-UHFFFAOYSA-N 0 0 189.280 0.988 20 30 ACEDRN C=C(C)Cn1nccc1C(N)=O 306256701 351912987 /nfs/dbraw/zinc/91/29/87/351912987.db2.gz ZCOCVLXQPIIBRA-UHFFFAOYSA-N 0 0 165.196 0.558 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnc[nH]1 306259840 351913276 /nfs/dbraw/zinc/91/32/76/351913276.db2.gz UFCUAIVATNTGEB-ZCFIWIBFSA-N 0 0 165.196 0.714 20 30 ACEDRN Cc1ncc(C(=O)N[C@H](C)C#N)[nH]1 306269645 351913621 /nfs/dbraw/zinc/91/36/21/351913621.db2.gz SSIRSUWIGHBQJK-RXMQYKEDSA-N 0 0 178.195 0.360 20 30 ACEDRN C[C@]1(CNC(=O)CC#N)CCOC1 306269938 351913624 /nfs/dbraw/zinc/91/36/24/351913624.db2.gz NNMWFAWTQBIAEW-SECBINFHSA-N 0 0 182.223 0.443 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1(C)COC1 306270722 351913644 /nfs/dbraw/zinc/91/36/44/351913644.db2.gz QETDIGFXAXZIQZ-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@]1(CNC(=O)CC#N)CCOC1 306269939 351913692 /nfs/dbraw/zinc/91/36/92/351913692.db2.gz NNMWFAWTQBIAEW-VIFPVBQESA-N 0 0 182.223 0.443 20 30 ACEDRN C=C1CCN(CC(=O)NCC)CC1 306269379 351913904 /nfs/dbraw/zinc/91/39/04/351913904.db2.gz SORAGQWWYOYKEW-UHFFFAOYSA-N 0 0 182.267 0.775 20 30 ACEDRN C[C@@]1(C(=O)NCC#N)CCCOC1 306280457 351915050 /nfs/dbraw/zinc/91/50/50/351915050.db2.gz IHHHMINYENOXLG-SECBINFHSA-N 0 0 182.223 0.443 20 30 ACEDRN Cc1ncc(C(=O)N[C@@H](C)C#N)[nH]1 306269646 351914059 /nfs/dbraw/zinc/91/40/59/351914059.db2.gz SSIRSUWIGHBQJK-YFKPBYRVSA-N 0 0 178.195 0.360 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1csnn1 306274316 351914310 /nfs/dbraw/zinc/91/43/10/351914310.db2.gz BLMPIIVPFWRZBQ-RXMQYKEDSA-N 0 0 183.236 0.842 20 30 ACEDRN C=C[C@H](C)NC(=O)c1csnn1 306274317 351914498 /nfs/dbraw/zinc/91/44/98/351914498.db2.gz BLMPIIVPFWRZBQ-YFKPBYRVSA-N 0 0 183.236 0.842 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccon1 306279381 351914990 /nfs/dbraw/zinc/91/49/90/351914990.db2.gz YPWYAEKKMFXKPE-ZCFIWIBFSA-N 0 0 166.180 0.979 20 30 ACEDRN C[C@]1(C(=O)NCC#N)CCCOC1 306280458 351915037 /nfs/dbraw/zinc/91/50/37/351915037.db2.gz IHHHMINYENOXLG-VIFPVBQESA-N 0 0 182.223 0.443 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CC(F)C1 306279206 351915044 /nfs/dbraw/zinc/91/50/44/351915044.db2.gz RNPDXVNFXJAVSP-LURJTMIESA-N 0 0 185.202 0.509 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CC(F)C1 306279207 351915075 /nfs/dbraw/zinc/91/50/75/351915075.db2.gz RNPDXVNFXJAVSP-ZCFIWIBFSA-N 0 0 185.202 0.509 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccon1 306279379 351915382 /nfs/dbraw/zinc/91/53/82/351915382.db2.gz YPWYAEKKMFXKPE-LURJTMIESA-N 0 0 166.180 0.979 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CCCO1 306285810 351915608 /nfs/dbraw/zinc/91/56/08/351915608.db2.gz KFXNMCORWORXJO-SFYZADRCSA-N 0 0 169.224 0.856 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCCO1 306285809 351915647 /nfs/dbraw/zinc/91/56/47/351915647.db2.gz KFXNMCORWORXJO-JGVFFNPUSA-N 0 0 169.224 0.856 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CCCO1 306285811 351915659 /nfs/dbraw/zinc/91/56/59/351915659.db2.gz KFXNMCORWORXJO-YUMQZZPRSA-N 0 0 169.224 0.856 20 30 ACEDRN CC(C)N1CC(NC(=O)[C@H](C)C#N)C1 306288097 351916223 /nfs/dbraw/zinc/91/62/23/351916223.db2.gz LVJKBIMJSTUADQ-MRVPVSSYSA-N 0 0 195.266 0.355 20 30 ACEDRN CC(C)[C@H](O)C(=O)NC1(C#N)CC1 306286763 351916246 /nfs/dbraw/zinc/91/62/46/351916246.db2.gz KPSNIBNKDUUMIG-ZETCQYMHSA-N 0 0 182.223 0.176 20 30 ACEDRN CC(C)N1CC(NC(=O)[C@@H](C)C#N)C1 306288098 351916312 /nfs/dbraw/zinc/91/63/12/351916312.db2.gz LVJKBIMJSTUADQ-QMMMGPOBSA-N 0 0 195.266 0.355 20 30 ACEDRN C[C@H](F)CCN1CCOC[C@@H]1C#N 306287207 351916344 /nfs/dbraw/zinc/91/63/44/351916344.db2.gz LEWGPCMVMLBHBJ-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@H](F)CCN1CCOC[C@H]1C#N 306287205 351916436 /nfs/dbraw/zinc/91/64/36/351916436.db2.gz LEWGPCMVMLBHBJ-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@@H](F)CCN1CCOC[C@@H]1C#N 306287204 351916459 /nfs/dbraw/zinc/91/64/59/351916459.db2.gz LEWGPCMVMLBHBJ-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCCCO1 306289694 351916947 /nfs/dbraw/zinc/91/69/47/351916947.db2.gz OPVIWIZPRUNZJY-SSDOTTSWSA-N 0 0 168.196 0.700 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCCO1 306289695 351917111 /nfs/dbraw/zinc/91/71/11/351917111.db2.gz OPVIWIZPRUNZJY-ZETCQYMHSA-N 0 0 168.196 0.700 20 30 ACEDRN C=C(C)CNC(=O)C1(O)CCCC1 306290082 351917273 /nfs/dbraw/zinc/91/72/73/351917273.db2.gz PFRDHRLDFZEAIL-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN Cc1c[nH]cc1C(=O)N[C@@H](C)C#N 306296026 351918017 /nfs/dbraw/zinc/91/80/17/351918017.db2.gz BUCHLJJLDXDQTD-ZETCQYMHSA-N 0 0 177.207 0.965 20 30 ACEDRN C=CCNC(=O)c1csc(=O)[nH]1 306295150 351918109 /nfs/dbraw/zinc/91/81/09/351918109.db2.gz YUQLBFUIZLMTEH-UHFFFAOYSA-N 0 0 184.220 0.352 20 30 ACEDRN N#CCC(=O)NC1(CO)CCCC1 306304598 351918445 /nfs/dbraw/zinc/91/84/45/351918445.db2.gz BSAJZGDQMBJRDF-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN CC#CCNC(=O)c1nnc(C)s1 306305172 351918703 /nfs/dbraw/zinc/91/87/03/351918703.db2.gz DRFMBNJTZNZVJY-UHFFFAOYSA-N 0 0 195.247 0.600 20 30 ACEDRN CC#CCN(C)c1ccn(C)n1 306311973 351919138 /nfs/dbraw/zinc/91/91/38/351919138.db2.gz ZKJCQRVGWUYDFH-UHFFFAOYSA-N 0 0 163.224 0.880 20 30 ACEDRN Cc1c[nH]cc1C(=O)NCCC#N 306314826 351919593 /nfs/dbraw/zinc/91/95/93/351919593.db2.gz QGBIBYIADNTSOA-UHFFFAOYSA-N 0 0 177.207 0.967 20 30 ACEDRN Cc1nc(C#N)cc(NCCO)n1 306314678 351919630 /nfs/dbraw/zinc/91/96/30/351919630.db2.gz WGNQBCSYMZXWQH-UHFFFAOYSA-N 0 0 178.195 0.061 20 30 ACEDRN C[C@@H](O)C(=O)N[C@]1(C#N)CC1(C)C 306333453 351920766 /nfs/dbraw/zinc/92/07/66/351920766.db2.gz RALUWLNPPDLOSK-MUWHJKNJSA-N 0 0 182.223 0.176 20 30 ACEDRN CCc1nc(C(=O)NCC#N)co1 306335425 351921093 /nfs/dbraw/zinc/92/10/93/351921093.db2.gz SAGPLWLKJXBVBW-UHFFFAOYSA-N 0 0 179.179 0.490 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cnc[nH]1 306343277 351921434 /nfs/dbraw/zinc/92/14/34/351921434.db2.gz HYFMEGWVNPOALD-ZCFIWIBFSA-N 0 0 178.195 0.299 20 30 ACEDRN C=CCn1c(N)nnc1SC 306344843 351921783 /nfs/dbraw/zinc/92/17/83/351921783.db2.gz NGFKMNFPBXRTQO-UHFFFAOYSA-N 0 0 170.241 0.768 20 30 ACEDRN C[C@H](C#N)NC(=O)C1(C)COC1 306353571 351922176 /nfs/dbraw/zinc/92/21/76/351922176.db2.gz BAHGDHLDTHTULV-ZCFIWIBFSA-N 0 0 168.196 0.051 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCCCO1 306362176 351922704 /nfs/dbraw/zinc/92/27/04/351922704.db2.gz RPQUNKSHBZEARM-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN Cc1c[nH]cc1C(=O)N[C@H](C)C#N 306359031 351922731 /nfs/dbraw/zinc/92/27/31/351922731.db2.gz BUCHLJJLDXDQTD-SSDOTTSWSA-N 0 0 177.207 0.965 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCCCO1 306362177 351922780 /nfs/dbraw/zinc/92/27/80/351922780.db2.gz RPQUNKSHBZEARM-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1CC(=O)C1 306363013 351923076 /nfs/dbraw/zinc/92/30/76/351923076.db2.gz VZYGWIPZGDDNMQ-SSDOTTSWSA-N 0 0 180.207 0.384 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)C[C@@H]1O 306362552 351923174 /nfs/dbraw/zinc/92/31/74/351923174.db2.gz TZQWMCOZVAOELZ-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN CC#CCON=C(N)CC 306362752 351923208 /nfs/dbraw/zinc/92/32/08/351923208.db2.gz UUHKMBRVMPHUIS-UHFFFAOYSA-N 0 0 140.186 0.709 20 30 ACEDRN C=CCN1CC[N@@H+](C)C[C@@H]1C 306362590 351923265 /nfs/dbraw/zinc/92/32/65/351923265.db2.gz UCLUESYFXPEZLE-VIFPVBQESA-N 0 0 154.257 0.808 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)C[C@H]1O 306362551 351923358 /nfs/dbraw/zinc/92/33/58/351923358.db2.gz TZQWMCOZVAOELZ-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C=CCN1CC[N@@H+](C)C[C@H]1C 306362589 351923387 /nfs/dbraw/zinc/92/33/87/351923387.db2.gz UCLUESYFXPEZLE-SECBINFHSA-N 0 0 154.257 0.808 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)C[C@H]1O 306362550 351923410 /nfs/dbraw/zinc/92/34/10/351923410.db2.gz TZQWMCOZVAOELZ-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CCOC(=O)c1cc[nH]n1 306362622 351923420 /nfs/dbraw/zinc/92/34/20/351923420.db2.gz UFGMYKUJYGKFBE-UHFFFAOYSA-N 0 0 150.137 0.200 20 30 ACEDRN C[C@H]1C[C@H](O)C[C@@H](C)N1CC#N 306368141 351923791 /nfs/dbraw/zinc/92/37/91/351923791.db2.gz DNGXKTUYKMCRBO-AYMMMOKOSA-N 0 0 168.240 0.744 20 30 ACEDRN C#CCN1C(=O)CN(C2CC2)C1=O 306363885 351923825 /nfs/dbraw/zinc/92/38/25/351923825.db2.gz ZPXYYJSPMDNHCC-UHFFFAOYSA-N 0 0 178.191 0.046 20 30 ACEDRN C[C@H]1CC(O)C[C@H](C)N1CC#N 306368146 351924047 /nfs/dbraw/zinc/92/40/47/351924047.db2.gz DNGXKTUYKMCRBO-YUMQZZPRSA-N 0 0 168.240 0.744 20 30 ACEDRN CC#CCn1nnnc1C(C)(C)C 306381454 351924213 /nfs/dbraw/zinc/92/42/13/351924213.db2.gz SGRVXCXWFHDPJN-UHFFFAOYSA-N 0 0 178.239 0.994 20 30 ACEDRN C=CCN1CC(=O)N(C2CC2)C1 306375704 351924399 /nfs/dbraw/zinc/92/43/99/351924399.db2.gz LZTLHGFMQYHHJQ-UHFFFAOYSA-N 0 0 166.224 0.437 20 30 ACEDRN COCC(=O)N1CC(C)(C#N)C1 306387049 351924971 /nfs/dbraw/zinc/92/49/71/351924971.db2.gz CLMKCIHUFXNTRU-UHFFFAOYSA-N 0 0 168.196 0.005 20 30 ACEDRN C=CCNC(=O)N1CC[C@H](C)[C@H](O)C1 306392570 351925411 /nfs/dbraw/zinc/92/54/11/351925411.db2.gz DDAQEESHPLMNEQ-DTWKUNHWSA-N 0 0 198.266 0.585 20 30 ACEDRN C[C@H]1C[C@H](O)CN1CCC#N 306396377 351925427 /nfs/dbraw/zinc/92/54/27/351925427.db2.gz HTWYKYBQJNQBHK-YUMQZZPRSA-N 0 0 154.213 0.355 20 30 ACEDRN C=CC1CCN(S(N)(=O)=O)CC1 306397964 351925580 /nfs/dbraw/zinc/92/55/80/351925580.db2.gz KBWOIRJZGUDTLI-UHFFFAOYSA-N 0 0 190.268 0.088 20 30 ACEDRN C=CCNC(=O)N1CC[C@@H](C)[C@H](O)C1 306392576 351925635 /nfs/dbraw/zinc/92/56/35/351925635.db2.gz DDAQEESHPLMNEQ-RKDXNWHRSA-N 0 0 198.266 0.585 20 30 ACEDRN C[C@H]1C[C@@H](O)CN1CCC#N 306396373 351925648 /nfs/dbraw/zinc/92/56/48/351925648.db2.gz HTWYKYBQJNQBHK-JGVFFNPUSA-N 0 0 154.213 0.355 20 30 ACEDRN C[C@@H]1C[C@H](O)CN1CCC#N 306396375 351925695 /nfs/dbraw/zinc/92/56/95/351925695.db2.gz HTWYKYBQJNQBHK-SFYZADRCSA-N 0 0 154.213 0.355 20 30 ACEDRN C[C@@H]1CN(CC#N)C[C@H]1CO 306398363 351925736 /nfs/dbraw/zinc/92/57/36/351925736.db2.gz YSNQQTFACQMDIQ-SFYZADRCSA-N 0 0 154.213 0.070 20 30 ACEDRN C=CCNC(=O)N1CC[C@H](C)[C@@H](O)C1 306392573 351925776 /nfs/dbraw/zinc/92/57/76/351925776.db2.gz DDAQEESHPLMNEQ-IUCAKERBSA-N 0 0 198.266 0.585 20 30 ACEDRN C[C@@H]1C[C@@H](O)CN1CCC#N 306396372 351925780 /nfs/dbraw/zinc/92/57/80/351925780.db2.gz HTWYKYBQJNQBHK-HTQZYQBOSA-N 0 0 154.213 0.355 20 30 ACEDRN N#CCNC(=O)c1sccc1C#N 306393371 351925795 /nfs/dbraw/zinc/92/57/95/351925795.db2.gz DRMJXRCTYMGLJV-UHFFFAOYSA-N 0 0 191.215 0.873 20 30 ACEDRN C=CCNC(=O)c1c(C)nn(C)c1N 306401551 351926148 /nfs/dbraw/zinc/92/61/48/351926148.db2.gz PQSVLXJIMMQHRL-UHFFFAOYSA-N 0 0 194.238 0.227 20 30 ACEDRN N#CCCN1CCSC[C@@H]1CO 306416862 351926876 /nfs/dbraw/zinc/92/68/76/351926876.db2.gz SDFFZTPINQWMCL-QMMMGPOBSA-N 0 0 186.280 0.310 20 30 ACEDRN Cc1[nH]ccc1C(=O)N[C@H](C)C#N 306413861 351926904 /nfs/dbraw/zinc/92/69/04/351926904.db2.gz NVVFMSPAYHNXRK-ZCFIWIBFSA-N 0 0 177.207 0.965 20 30 ACEDRN C[C@@H]1C[C@@H]1CC(=O)NCC#N 306415853 351926919 /nfs/dbraw/zinc/92/69/19/351926919.db2.gz QBVCYUUMERKWFG-RNFRBKRXSA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@H]1C[C@@H]1CC(=O)NCC#N 306415852 351926948 /nfs/dbraw/zinc/92/69/48/351926948.db2.gz QBVCYUUMERKWFG-NKWVEPMBSA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@@H]1C[C@H]1CC(=O)NCC#N 306415854 351926957 /nfs/dbraw/zinc/92/69/57/351926957.db2.gz QBVCYUUMERKWFG-RQJHMYQMSA-N 0 0 152.197 0.672 20 30 ACEDRN N#CCCN1CCSC[C@H]1CO 306416861 351926990 /nfs/dbraw/zinc/92/69/90/351926990.db2.gz SDFFZTPINQWMCL-MRVPVSSYSA-N 0 0 186.280 0.310 20 30 ACEDRN CC#CCNC(=O)c1ccccn1 306413921 351927000 /nfs/dbraw/zinc/92/70/00/351927000.db2.gz NYSPOTAWUASFTL-UHFFFAOYSA-N 0 0 174.203 0.835 20 30 ACEDRN N#CCN[C@@H]1CCC[C@H]1C#N 306436197 351928793 /nfs/dbraw/zinc/92/87/93/351928793.db2.gz CNUGYMOXNRHSQJ-JGVFFNPUSA-N 0 0 149.197 0.792 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1CC(=O)C1 306432892 351928799 /nfs/dbraw/zinc/92/87/99/351928799.db2.gz VCBMMKLWSOWHRJ-LURJTMIESA-N 0 0 180.207 0.241 20 30 ACEDRN C=CC1CCN(C(N)=O)CC1 306433271 351928908 /nfs/dbraw/zinc/92/89/08/351928908.db2.gz WJVYKQDIUOTCGO-UHFFFAOYSA-N 0 0 154.213 0.963 20 30 ACEDRN N#CCN[C@@H]1CCC[C@@H]1C#N 306436196 351929047 /nfs/dbraw/zinc/92/90/47/351929047.db2.gz CNUGYMOXNRHSQJ-HTQZYQBOSA-N 0 0 149.197 0.792 20 30 ACEDRN CC#CCNC(=O)N1CCSCC1 306436564 351929772 /nfs/dbraw/zinc/92/97/72/351929772.db2.gz GMUMDCFUSOUCNG-UHFFFAOYSA-N 0 0 198.291 0.768 20 30 ACEDRN CC1(CO)CCN(CCC#N)CC1 306440670 351930310 /nfs/dbraw/zinc/93/03/10/351930310.db2.gz IGMOGBOSDFEGET-UHFFFAOYSA-N 0 0 182.267 0.994 20 30 ACEDRN N#CCC(=O)N1C[C@@H]2CCC[C@H]21 306438184 351930335 /nfs/dbraw/zinc/93/03/35/351930335.db2.gz LMFFVVCQSZGCAD-JGVFFNPUSA-N 0 0 164.208 0.911 20 30 ACEDRN CN(CCC#N)C1CC(O)C1 306442296 351930427 /nfs/dbraw/zinc/93/04/27/351930427.db2.gz KOYLVICPMQSFEY-UHFFFAOYSA-N 0 0 154.213 0.355 20 30 ACEDRN CSC1(C(=O)N[C@@H](C)C#N)CC1 306438645 351930433 /nfs/dbraw/zinc/93/04/33/351930433.db2.gz MTKSRNAUXQRLNT-LURJTMIESA-N 0 0 184.264 0.910 20 30 ACEDRN N#CCC(=O)N1C[C@H]2CCC[C@@H]21 306438185 351930594 /nfs/dbraw/zinc/93/05/94/351930594.db2.gz LMFFVVCQSZGCAD-SFYZADRCSA-N 0 0 164.208 0.911 20 30 ACEDRN C=CCNC(=O)c1c[nH]c(C#N)c1 306443362 351930988 /nfs/dbraw/zinc/93/09/88/351930988.db2.gz MKCSASHDDZFHTI-UHFFFAOYSA-N 0 0 175.191 0.802 20 30 ACEDRN COC(=O)[C@@H]1CCN(CC#N)[C@@H]1C 306447364 351931063 /nfs/dbraw/zinc/93/10/63/351931063.db2.gz UCDFSSDUJSYJOK-HTQZYQBOSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[N@@H+]1C[C@H](C)N(CC#N)C[C@@H]1C 306443790 351931068 /nfs/dbraw/zinc/93/10/68/351931068.db2.gz NLDGWGKXARAHAN-UWVGGRQHSA-N 0 0 181.283 0.924 20 30 ACEDRN COC(=O)[C@@H]1CCN(CC#N)[C@H]1C 306447367 351931100 /nfs/dbraw/zinc/93/11/00/351931100.db2.gz UCDFSSDUJSYJOK-JGVFFNPUSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[N@@H+]1C[C@H](C)N(CC#N)C[C@H]1C 306443792 351931262 /nfs/dbraw/zinc/93/12/62/351931262.db2.gz NLDGWGKXARAHAN-ZJUUUORDSA-N 0 0 181.283 0.924 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cncn1C 306444828 351931281 /nfs/dbraw/zinc/93/12/81/351931281.db2.gz PQBPLGXTUWLPIG-ZETCQYMHSA-N 0 0 179.223 0.724 20 30 ACEDRN CC[N@@H+]1C[C@@H](C)N(CC#N)C[C@@H]1C 306443791 351931330 /nfs/dbraw/zinc/93/13/30/351931330.db2.gz NLDGWGKXARAHAN-VHSXEESVSA-N 0 0 181.283 0.924 20 30 ACEDRN N#CC1(CN2CC[C@@H](O)C2)CC1 306443634 351931366 /nfs/dbraw/zinc/93/13/66/351931366.db2.gz AFRMFJOXZAHNKL-MRVPVSSYSA-N 0 0 166.224 0.357 20 30 ACEDRN CC[N@@H+]1C[C@@H](C)N(CC#N)C[C@H]1C 306443789 351931390 /nfs/dbraw/zinc/93/13/90/351931390.db2.gz NLDGWGKXARAHAN-NXEZZACHSA-N 0 0 181.283 0.924 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cncn1C 306444827 351931401 /nfs/dbraw/zinc/93/14/01/351931401.db2.gz PQBPLGXTUWLPIG-SSDOTTSWSA-N 0 0 179.223 0.724 20 30 ACEDRN CC#CCN1CC[S@](=O)[C@H](C)C1 306449137 351931604 /nfs/dbraw/zinc/93/16/04/351931604.db2.gz LHJCUJRGDOXKJN-SKDRFNHKSA-N 0 0 185.292 0.463 20 30 ACEDRN CC#CCN1CC[S@@](=O)[C@H](C)C1 306449134 351931591 /nfs/dbraw/zinc/93/15/91/351931591.db2.gz LHJCUJRGDOXKJN-BXKDBHETSA-N 0 0 185.292 0.463 20 30 ACEDRN CC#CCN1CC[S@](=O)[C@@H](C)C1 306449135 351931596 /nfs/dbraw/zinc/93/15/96/351931596.db2.gz LHJCUJRGDOXKJN-CABZTGNLSA-N 0 0 185.292 0.463 20 30 ACEDRN CC#CCN1CC[S@@](=O)[C@@H](C)C1 306449136 351931615 /nfs/dbraw/zinc/93/16/15/351931615.db2.gz LHJCUJRGDOXKJN-JOYOIKCWSA-N 0 0 185.292 0.463 20 30 ACEDRN C=C(C)CSc1n[nH]c(=O)n1C 306450430 351932108 /nfs/dbraw/zinc/93/21/08/351932108.db2.gz PLRNQZVJJMZCHM-UHFFFAOYSA-N 0 0 185.252 0.777 20 30 ACEDRN CS(=O)(=O)N[C@@H]1CC[C@H](C#N)C1 306449934 351932152 /nfs/dbraw/zinc/93/21/52/351932152.db2.gz YSBLWYRVFHZUQO-NKWVEPMBSA-N 0 0 188.252 0.228 20 30 ACEDRN CC[C@]1(CO)CCCN(CC#N)C1 306459183 351933014 /nfs/dbraw/zinc/93/30/14/351933014.db2.gz BRYVUDLPROTCDR-JTQLQIEISA-N 0 0 182.267 0.994 20 30 ACEDRN CC[C@@]1(CO)CCCN(CC#N)C1 306459224 351933024 /nfs/dbraw/zinc/93/30/24/351933024.db2.gz BRYVUDLPROTCDR-SNVBAGLBSA-N 0 0 182.267 0.994 20 30 ACEDRN C=CCNC(=O)N1CCSCC1 306459630 351933198 /nfs/dbraw/zinc/93/31/98/351933198.db2.gz BDFJKLLFHXGYRF-UHFFFAOYSA-N 0 0 186.280 0.931 20 30 ACEDRN N#CCN1CC[C@H](O)C12CCCC2 306459181 351933263 /nfs/dbraw/zinc/93/32/63/351933263.db2.gz BRTWVEIERVRMCF-VIFPVBQESA-N 0 0 180.251 0.889 20 30 ACEDRN N#CCN1CC[C@@H](O)C12CCCC2 306459180 351933294 /nfs/dbraw/zinc/93/32/94/351933294.db2.gz BRTWVEIERVRMCF-SECBINFHSA-N 0 0 180.251 0.889 20 30 ACEDRN CCC(=O)NC1(C#N)CCC1 306461399 351933657 /nfs/dbraw/zinc/93/36/57/351933657.db2.gz ISLSIZJYPIYAHS-UHFFFAOYSA-N 0 0 152.197 0.959 20 30 ACEDRN C=CCN1CC[C@](F)(CO)C1 306461403 351933663 /nfs/dbraw/zinc/93/36/63/351933663.db2.gz ITDNIENWWKMRTE-MRVPVSSYSA-N 0 0 159.204 0.579 20 30 ACEDRN C=CCN1CC[C@@](F)(CO)C1 306461404 351933680 /nfs/dbraw/zinc/93/36/80/351933680.db2.gz ITDNIENWWKMRTE-QMMMGPOBSA-N 0 0 159.204 0.579 20 30 ACEDRN CC#CCNC(=O)c1cncn1C 306466164 351934005 /nfs/dbraw/zinc/93/40/05/351934005.db2.gz JHOUOQRIENUFJY-UHFFFAOYSA-N 0 0 177.207 0.173 20 30 ACEDRN C=CCN(C)[C@H]1CCOC1=O 306464378 351934223 /nfs/dbraw/zinc/93/42/23/351934223.db2.gz MQJWTFXXAJPNID-ZETCQYMHSA-N 0 0 155.197 0.420 20 30 ACEDRN CC#CCNC(=O)NCCF 306464388 351934232 /nfs/dbraw/zinc/93/42/32/351934232.db2.gz MRQMCKYLPMAEPY-UHFFFAOYSA-N 0 0 158.176 0.278 20 30 ACEDRN CC#CCN(C)S(=O)(=O)C1CC1 306468180 351934296 /nfs/dbraw/zinc/93/42/96/351934296.db2.gz NLGAUMKCBOVPCK-UHFFFAOYSA-N 0 0 187.264 0.434 20 30 ACEDRN C=CCNC(=O)C1(C)COC1 306466805 351934312 /nfs/dbraw/zinc/93/43/12/351934312.db2.gz PWMVLLLJFYRTFA-UHFFFAOYSA-N 0 0 155.197 0.325 20 30 ACEDRN CC#CCn1ncsc1=O 306474679 351934510 /nfs/dbraw/zinc/93/45/10/351934510.db2.gz OECHTZWWYXXQDN-UHFFFAOYSA-N 0 0 154.194 0.328 20 30 ACEDRN C[C@@H]1[C@@H](CO)CCN1CC#N 306470507 351934537 /nfs/dbraw/zinc/93/45/37/351934537.db2.gz XLSCRUQQIKDACK-HTQZYQBOSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@@H]1[C@H](CO)CCN1CC#N 306470509 351934569 /nfs/dbraw/zinc/93/45/69/351934569.db2.gz XLSCRUQQIKDACK-SFYZADRCSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@H]1[C@@H](CO)CCN1CC#N 306470508 351934659 /nfs/dbraw/zinc/93/46/59/351934659.db2.gz XLSCRUQQIKDACK-JGVFFNPUSA-N 0 0 154.213 0.213 20 30 ACEDRN C[C@H]1[C@H](CO)CCN1CC#N 306470510 351934786 /nfs/dbraw/zinc/93/47/86/351934786.db2.gz XLSCRUQQIKDACK-YUMQZZPRSA-N 0 0 154.213 0.213 20 30 ACEDRN C=C(C)CSc1nnnn1C 306470344 351934836 /nfs/dbraw/zinc/93/48/36/351934836.db2.gz QKAFZBMRUPICHK-UHFFFAOYSA-N 0 0 170.241 0.878 20 30 ACEDRN C=CCNC(=O)[C@]1(O)CCSC1 306475451 351934852 /nfs/dbraw/zinc/93/48/52/351934852.db2.gz HOWMVWSVWKZGAA-QMMMGPOBSA-N 0 0 187.264 0.157 20 30 ACEDRN N#CCN1CCC[C@](F)(CO)C1 306477230 351935181 /nfs/dbraw/zinc/93/51/81/351935181.db2.gz KIGMEWTUBOETLQ-MRVPVSSYSA-N 0 0 172.203 0.306 20 30 ACEDRN N#CCN1CCC[C@@](F)(CO)C1 306477233 351935197 /nfs/dbraw/zinc/93/51/97/351935197.db2.gz KIGMEWTUBOETLQ-QMMMGPOBSA-N 0 0 172.203 0.306 20 30 ACEDRN CC1(C(=O)NCCC#N)CC1 306477016 351935232 /nfs/dbraw/zinc/93/52/32/351935232.db2.gz ZSHPUYGESNJKIF-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN C=C(C)CN1CCn2ncnc2C1 306490143 351936596 /nfs/dbraw/zinc/93/65/96/351936596.db2.gz MMXLNKPEVAKBTB-UHFFFAOYSA-N 0 0 178.239 0.670 20 30 ACEDRN CC#CCN1CCCC[C@@H]1C(N)=O 306488673 351936669 /nfs/dbraw/zinc/93/66/69/351936669.db2.gz KPRWKIJGECSMCW-SECBINFHSA-N 0 0 180.251 0.350 20 30 ACEDRN C=C1CCN(C(=O)COC)CC1 306489614 351936680 /nfs/dbraw/zinc/93/66/80/351936680.db2.gz WWHCFFMGVTWZFV-UHFFFAOYSA-N 0 0 169.224 0.811 20 30 ACEDRN CC#CCN1CCCC[C@H]1C(N)=O 306488674 351936731 /nfs/dbraw/zinc/93/67/31/351936731.db2.gz KPRWKIJGECSMCW-VIFPVBQESA-N 0 0 180.251 0.350 20 30 ACEDRN C=C1CCN(S(=O)(=O)NC)CC1 306488310 351936795 /nfs/dbraw/zinc/93/67/95/351936795.db2.gz UWBXUNZSCMVSTR-UHFFFAOYSA-N 0 0 190.268 0.103 20 30 ACEDRN Cc1n[nH]c(C)c1CC(=O)NO 306492808 351937619 /nfs/dbraw/zinc/93/76/19/351937619.db2.gz RXOIGIDLDRVTKK-UHFFFAOYSA-N 0 0 169.184 0.074 20 30 ACEDRN CC#CCNC(=O)c1ncc(C)o1 306495340 351938242 /nfs/dbraw/zinc/93/82/42/351938242.db2.gz PZNOHDXKJQHLPR-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN CC#CCNC(=O)c1ccon1 306498577 351938538 /nfs/dbraw/zinc/93/85/38/351938538.db2.gz UNIFPDCIWYSAND-UHFFFAOYSA-N 0 0 164.164 0.428 20 30 ACEDRN CC#CCN(C)[C@@H]1CCCNC1=O 306507530 351939881 /nfs/dbraw/zinc/93/98/81/351939881.db2.gz YCCYWQNFTCNRBV-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN CC#CCN(C)[C@H]1CCCNC1=O 306507531 351939938 /nfs/dbraw/zinc/93/99/38/351939938.db2.gz YCCYWQNFTCNRBV-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN CC1=C(C(=O)NCC#N)CCCO1 306512913 351940705 /nfs/dbraw/zinc/94/07/05/351940705.db2.gz RCZQHLNDSLJNSS-UHFFFAOYSA-N 0 0 180.207 0.711 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnc[nH]1 306516399 351940967 /nfs/dbraw/zinc/94/09/67/351940967.db2.gz XXTFMUUIHPWGRE-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN Cc1oncc1CN(C)CC#N 306514086 351941029 /nfs/dbraw/zinc/94/10/29/351941029.db2.gz UANMWMBVBWRGFJ-UHFFFAOYSA-N 0 0 165.196 0.938 20 30 ACEDRN CC1(C)CCCN(CCO)[C@H]1C#N 306535351 351942328 /nfs/dbraw/zinc/94/23/28/351942328.db2.gz JVECTVVLCXCXFA-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(C)CCCN(CCO)[C@@H]1C#N 306535350 351942459 /nfs/dbraw/zinc/94/24/59/351942459.db2.gz JVECTVVLCXCXFA-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(CO)CCN(CC#N)CC1 306540712 351942760 /nfs/dbraw/zinc/94/27/60/351942760.db2.gz WRWCEBHIFBSDHJ-UHFFFAOYSA-N 0 0 168.240 0.604 20 30 ACEDRN CCc1ncsc1C(=O)NCC#N 306538727 351942798 /nfs/dbraw/zinc/94/27/98/351942798.db2.gz PJSUUWJDXWKFKG-UHFFFAOYSA-N 0 0 195.247 0.959 20 30 ACEDRN CC1(C)C[C@@]1(C#N)NS(C)(=O)=O 306540405 351942821 /nfs/dbraw/zinc/94/28/21/351942821.db2.gz WEIWLAKOIYPPIH-ZETCQYMHSA-N 0 0 188.252 0.228 20 30 ACEDRN CC#CCn1nc(C)sc1=O 306536463 351942832 /nfs/dbraw/zinc/94/28/32/351942832.db2.gz NCGJSNIKSDVSIB-UHFFFAOYSA-N 0 0 168.221 0.637 20 30 ACEDRN C=CCN1CC[S@](=O)[C@H](C)C1 306542216 351943313 /nfs/dbraw/zinc/94/33/13/351943313.db2.gz UPKAYKTXDQKLED-KCJUWKMLSA-N 0 0 173.281 0.625 20 30 ACEDRN C=CCN1CC[S@@](=O)[C@H](C)C1 306542218 351943477 /nfs/dbraw/zinc/94/34/77/351943477.db2.gz UPKAYKTXDQKLED-LDYMZIIASA-N 0 0 173.281 0.625 20 30 ACEDRN C=CCN1CC[S@](=O)[C@@H](C)C1 306542217 351943632 /nfs/dbraw/zinc/94/36/32/351943632.db2.gz UPKAYKTXDQKLED-KWQFWETISA-N 0 0 173.281 0.625 20 30 ACEDRN C=CCN1CC[S@@](=O)[C@@H](C)C1 306542215 351943666 /nfs/dbraw/zinc/94/36/66/351943666.db2.gz UPKAYKTXDQKLED-GZMMTYOYSA-N 0 0 173.281 0.625 20 30 ACEDRN C[C@@H]1[C@@H](C(=O)NCC#N)C1(F)F 306543019 351944129 /nfs/dbraw/zinc/94/41/29/351944129.db2.gz ZOFGCUAHSKQINS-UHNVWZDZSA-N 0 0 174.150 0.527 20 30 ACEDRN C[C@H]1[C@H](C(=O)NCC#N)C1(F)F 306543015 351944185 /nfs/dbraw/zinc/94/41/85/351944185.db2.gz ZOFGCUAHSKQINS-CRCLSJGQSA-N 0 0 174.150 0.527 20 30 ACEDRN C[C@@H]1[C@H](C(=O)NCC#N)C1(F)F 306543017 351944229 /nfs/dbraw/zinc/94/42/29/351944229.db2.gz ZOFGCUAHSKQINS-RFZPGFLSSA-N 0 0 174.150 0.527 20 30 ACEDRN CC1(C)C[S@](=O)CCN1CC#N 306550213 351944794 /nfs/dbraw/zinc/94/47/94/351944794.db2.gz UIVNQJNMTCRQNO-GFCCVEGCSA-N 0 0 186.280 0.353 20 30 ACEDRN CC1(C)C[S@@](=O)CCN1CC#N 306550214 351944798 /nfs/dbraw/zinc/94/47/98/351944798.db2.gz UIVNQJNMTCRQNO-LBPRGKRZSA-N 0 0 186.280 0.353 20 30 ACEDRN CO[C@@H](C)C(=O)NC1(C#N)CCC1 306557423 351945905 /nfs/dbraw/zinc/94/59/05/351945905.db2.gz HJDRFAFXRFMYPV-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN CO[C@H](C)C(=O)NC1(C#N)CCC1 306557418 351945937 /nfs/dbraw/zinc/94/59/37/351945937.db2.gz HJDRFAFXRFMYPV-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN C=CCCN1CCN(C)C(=O)C1 306563471 351946390 /nfs/dbraw/zinc/94/63/90/351946390.db2.gz PLHMZXNVAPVFQL-UHFFFAOYSA-N 0 0 168.240 0.337 20 30 ACEDRN C=CCN1CC[S@@](=O)C[C@H](C)C1 306568353 351946593 /nfs/dbraw/zinc/94/65/93/351946593.db2.gz UQSXNCXSXSHLFQ-BXKDBHETSA-N 0 0 187.308 0.873 20 30 ACEDRN COC1(C)CN(C(=O)[C@@H](C)C#N)C1 306568841 351946638 /nfs/dbraw/zinc/94/66/38/351946638.db2.gz JULZEGOPHUTXIZ-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN C=CCN1CC[S@](=O)C[C@H](C)C1 306568356 351946675 /nfs/dbraw/zinc/94/66/75/351946675.db2.gz UQSXNCXSXSHLFQ-SKDRFNHKSA-N 0 0 187.308 0.873 20 30 ACEDRN COC1(C)CN(C(=O)[C@H](C)C#N)C1 306568840 351946769 /nfs/dbraw/zinc/94/67/69/351946769.db2.gz JULZEGOPHUTXIZ-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN C=CCN1CC[S@](=O)C[C@@H](C)C1 306568354 351946993 /nfs/dbraw/zinc/94/69/93/351946993.db2.gz UQSXNCXSXSHLFQ-CABZTGNLSA-N 0 0 187.308 0.873 20 30 ACEDRN C=CCN1CC[S@@](=O)C[C@@H](C)C1 306568355 351946974 /nfs/dbraw/zinc/94/69/74/351946974.db2.gz UQSXNCXSXSHLFQ-JOYOIKCWSA-N 0 0 187.308 0.873 20 30 ACEDRN C=CCCn1cncc(C#N)c1=O 306566561 351947005 /nfs/dbraw/zinc/94/70/05/351947005.db2.gz ZVNWGDUUXHGERI-UHFFFAOYSA-N 0 0 175.191 0.691 20 30 ACEDRN C=CCN1CCCN(CC)C(=O)C1 306574102 351947448 /nfs/dbraw/zinc/94/74/48/351947448.db2.gz QWDHITSVMOQVEN-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C[C@H]1C[C@@H]1CN1CC(O)(CC#N)C1 306576490 351947458 /nfs/dbraw/zinc/94/74/58/351947458.db2.gz TXYBORBYPQWHJN-DTWKUNHWSA-N 0 0 180.251 0.603 20 30 ACEDRN C=CCN1CCN(CC)C(=O)[C@@H]1C 306576526 351947548 /nfs/dbraw/zinc/94/75/48/351947548.db2.gz UBRWIDZQSJEAFR-VIFPVBQESA-N 0 0 182.267 0.725 20 30 ACEDRN C=CCN1CCN(CC)C(=O)[C@H]1C 306576525 351947564 /nfs/dbraw/zinc/94/75/64/351947564.db2.gz UBRWIDZQSJEAFR-SECBINFHSA-N 0 0 182.267 0.725 20 30 ACEDRN C[C@H]1C[C@H]1CN1CC(O)(CC#N)C1 306576491 351947609 /nfs/dbraw/zinc/94/76/09/351947609.db2.gz TXYBORBYPQWHJN-IUCAKERBSA-N 0 0 180.251 0.603 20 30 ACEDRN C[C@@H]1C[C@@H]1CN1CC(O)(CC#N)C1 306576492 351947617 /nfs/dbraw/zinc/94/76/17/351947617.db2.gz TXYBORBYPQWHJN-RKDXNWHRSA-N 0 0 180.251 0.603 20 30 ACEDRN COC1(C(=O)N[C@@H](C)C#N)CCC1 306578566 351948065 /nfs/dbraw/zinc/94/80/65/351948065.db2.gz WEQHDQWJDSQFJZ-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@](C)(O)C1CC1 306593033 351949234 /nfs/dbraw/zinc/94/92/34/351949234.db2.gz RNWYYMDBKDOXDC-HZGVNTEJSA-N 0 0 182.223 0.176 20 30 ACEDRN C[C@@]1(C(=O)NCCC#N)CCOC1 306600089 351949257 /nfs/dbraw/zinc/94/92/57/351949257.db2.gz IPRUEWNGHSQMTK-SECBINFHSA-N 0 0 182.223 0.443 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@](C)(O)C1CC1 306593035 351949274 /nfs/dbraw/zinc/94/92/74/351949274.db2.gz RNWYYMDBKDOXDC-MUWHJKNJSA-N 0 0 182.223 0.176 20 30 ACEDRN CC[C@]1(O)CCN(CCC#N)C1 306601861 351949520 /nfs/dbraw/zinc/94/95/20/351949520.db2.gz KNHWLVLBERARLK-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN CC[C@@]1(O)CCN(CCC#N)C1 306601860 351949545 /nfs/dbraw/zinc/94/95/45/351949545.db2.gz KNHWLVLBERARLK-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN C=CCNC(=O)N1CC(F)C1 306603787 351949788 /nfs/dbraw/zinc/94/97/88/351949788.db2.gz MZNUPHGCLYELAS-UHFFFAOYSA-N 0 0 158.176 0.536 20 30 ACEDRN CC#CCNC(=O)C1=CCOCC1 306603784 351949853 /nfs/dbraw/zinc/94/98/53/351949853.db2.gz MZIPHHQZZHGQQM-UHFFFAOYSA-N 0 0 179.219 0.473 20 30 ACEDRN C=CCNC(=O)N[C@H]1CC[C@H](O)CC1 306609941 351950268 /nfs/dbraw/zinc/95/02/68/351950268.db2.gz ZLQPYVVZKQJULX-KYZUINATSA-N 0 0 198.266 0.775 20 30 ACEDRN CC#CCNC(=O)c1cnccn1 306609589 351950326 /nfs/dbraw/zinc/95/03/26/351950326.db2.gz YTTVGUYDPAQZJW-UHFFFAOYSA-N 0 0 175.191 0.230 20 30 ACEDRN CN(CC(N)=O)[C@@H]1CC[C@@H](C#N)C1 306613552 351950675 /nfs/dbraw/zinc/95/06/75/351950675.db2.gz KSCIEQLDMQIGCX-HTQZYQBOSA-N 0 0 181.239 0.096 20 30 ACEDRN CN(CC(N)=O)[C@@H]1CC[C@H](C#N)C1 306613553 351950812 /nfs/dbraw/zinc/95/08/12/351950812.db2.gz KSCIEQLDMQIGCX-JGVFFNPUSA-N 0 0 181.239 0.096 20 30 ACEDRN CN(CC(N)=O)[C@H]1CC[C@H](C#N)C1 306613555 351950857 /nfs/dbraw/zinc/95/08/57/351950857.db2.gz KSCIEQLDMQIGCX-YUMQZZPRSA-N 0 0 181.239 0.096 20 30 ACEDRN CN(CC(N)=O)[C@H]1CC[C@@H](C#N)C1 306613554 351951023 /nfs/dbraw/zinc/95/10/23/351951023.db2.gz KSCIEQLDMQIGCX-SFYZADRCSA-N 0 0 181.239 0.096 20 30 ACEDRN N#CC1(C(=O)N2CC(F)C2)CCC1 306620703 351951468 /nfs/dbraw/zinc/95/14/68/351951468.db2.gz XOJHNHYXXBSXRV-UHFFFAOYSA-N 0 0 182.198 0.861 20 30 ACEDRN C[C@@H](NC(=O)CC#N)[C@H]1CCCCO1 306625386 351951738 /nfs/dbraw/zinc/95/17/38/351951738.db2.gz GVVMSZAXEUUNIV-RKDXNWHRSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@H](NC(=O)CC#N)[C@@H]1CCCCO1 306625385 351951820 /nfs/dbraw/zinc/95/18/20/351951820.db2.gz GVVMSZAXEUUNIV-IUCAKERBSA-N 0 0 196.250 0.974 20 30 ACEDRN C[C@@H](NC(=O)CC#N)[C@@H]1CCCCO1 306625379 351951902 /nfs/dbraw/zinc/95/19/02/351951902.db2.gz GVVMSZAXEUUNIV-BDAKNGLRSA-N 0 0 196.250 0.974 20 30 ACEDRN Cc1nn(CC#N)c(=O)s1 306632788 351952231 /nfs/dbraw/zinc/95/22/31/351952231.db2.gz PVJLYOBEMGBCDG-UHFFFAOYSA-N 0 0 155.182 0.137 20 30 ACEDRN C=CCn1ncc(C)cc1=O 306635146 351952373 /nfs/dbraw/zinc/95/23/73/351952373.db2.gz YLGIHXULCORTQE-UHFFFAOYSA-N 0 0 150.181 0.738 20 30 ACEDRN CC(C)N1CC(NC(=O)CC#N)C1 306651254 351953447 /nfs/dbraw/zinc/95/34/47/351953447.db2.gz FUWKANWVHLHNTK-UHFFFAOYSA-N 0 0 181.239 0.109 20 30 ACEDRN CC#CCn1nccc1C(N)=O 306658013 351954111 /nfs/dbraw/zinc/95/41/11/351954111.db2.gz KNCXGGWLHVAGKV-UHFFFAOYSA-N 0 0 163.180 0.005 20 30 ACEDRN CS[C@@H]1CCN(C(=O)CC#N)C1 306662890 351954568 /nfs/dbraw/zinc/95/45/68/351954568.db2.gz QBXLCOYRCHZKOA-SSDOTTSWSA-N 0 0 184.264 0.864 20 30 ACEDRN Cc1ccc(C(=O)NCC#N)nc1C 306667828 351954683 /nfs/dbraw/zinc/95/46/83/351954683.db2.gz JVDCOYDUOVCQEX-UHFFFAOYSA-N 0 0 189.218 0.952 20 30 ACEDRN CS[C@H]1CCN(C(=O)CC#N)C1 306662891 351954716 /nfs/dbraw/zinc/95/47/16/351954716.db2.gz QBXLCOYRCHZKOA-ZETCQYMHSA-N 0 0 184.264 0.864 20 30 ACEDRN Cc1nn(CCCC#N)c(=O)s1 306664637 351954733 /nfs/dbraw/zinc/95/47/33/351954733.db2.gz SGEFNZUXVMXNQX-UHFFFAOYSA-N 0 0 183.236 0.917 20 30 ACEDRN N#CCN1CCC[C@H]1CCO 306674770 351955045 /nfs/dbraw/zinc/95/50/45/351955045.db2.gz RCFWNAJZXSKSLI-QMMMGPOBSA-N 0 0 154.213 0.357 20 30 ACEDRN CN(C)C(=O)N[C@@H]1CC[C@H](C#N)C1 306676336 351955206 /nfs/dbraw/zinc/95/52/06/351955206.db2.gz VWSLYGQJSLTRBT-JGVFFNPUSA-N 0 0 181.239 0.950 20 30 ACEDRN CN(CC#N)C(=O)c1cccn1C 306675834 351955252 /nfs/dbraw/zinc/95/52/52/351955252.db2.gz UMRJLTFRLCDMGX-UHFFFAOYSA-N 0 0 177.207 0.621 20 30 ACEDRN N#CCN1CCC[C@@H]1CCO 306674769 351955390 /nfs/dbraw/zinc/95/53/90/351955390.db2.gz RCFWNAJZXSKSLI-MRVPVSSYSA-N 0 0 154.213 0.357 20 30 ACEDRN CN(CC#N)[C@H]1CC[C@H](O)CC1 306690638 351956150 /nfs/dbraw/zinc/95/61/50/351956150.db2.gz MSLCJSXFPYKYID-KYZUINATSA-N 0 0 168.240 0.745 20 30 ACEDRN CC[C@@H]1CN(CC#N)C[C@H]1O 306690343 351956181 /nfs/dbraw/zinc/95/61/81/351956181.db2.gz MDJIDQFFRQHQGI-HTQZYQBOSA-N 0 0 154.213 0.213 20 30 ACEDRN N#CC1(NC(=O)C2CC2)CCC1 306689534 351956261 /nfs/dbraw/zinc/95/62/61/351956261.db2.gz OHNUHVFKGYCOCB-UHFFFAOYSA-N 0 0 164.208 0.959 20 30 ACEDRN C=CCCn1cnn(C)c1=O 306689595 351956286 /nfs/dbraw/zinc/95/62/86/351956286.db2.gz OJPPBZHUXONWDU-UHFFFAOYSA-N 0 0 153.185 0.158 20 30 ACEDRN CC[C@H]1CN(CC#N)C[C@@H]1O 306690346 351956428 /nfs/dbraw/zinc/95/64/28/351956428.db2.gz MDJIDQFFRQHQGI-YUMQZZPRSA-N 0 0 154.213 0.213 20 30 ACEDRN CC#CCNC(=O)c1ocnc1C 306712318 351957287 /nfs/dbraw/zinc/95/72/87/351957287.db2.gz OTHKPBZPRFKZQH-UHFFFAOYSA-N 0 0 178.191 0.736 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)C1CC(O)C1 306706529 351957355 /nfs/dbraw/zinc/95/73/55/351957355.db2.gz IYHFJUIAIROSKN-JECWYVHBSA-N 0 0 182.223 0.128 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)C1CC(O)C1 306706532 351957699 /nfs/dbraw/zinc/95/76/99/351957699.db2.gz IYHFJUIAIROSKN-KKMMWDRVSA-N 0 0 182.223 0.128 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1(O)CCCC1 306702259 351957706 /nfs/dbraw/zinc/95/77/06/351957706.db2.gz AAAXFDYDBSFOKX-ZETCQYMHSA-N 0 0 182.223 0.320 20 30 ACEDRN COC(=O)N1CC[C@](F)(C#N)C1 306718518 351958555 /nfs/dbraw/zinc/95/85/55/351958555.db2.gz WMYQYGRUTIIZKG-ZETCQYMHSA-N 0 0 172.159 0.690 20 30 ACEDRN COC(=O)N1CC[C@@](F)(C#N)C1 306718517 351958616 /nfs/dbraw/zinc/95/86/16/351958616.db2.gz WMYQYGRUTIIZKG-SSDOTTSWSA-N 0 0 172.159 0.690 20 30 ACEDRN CC(C)(O)CN1CC(C)(C#N)C1 306720532 351958645 /nfs/dbraw/zinc/95/86/45/351958645.db2.gz ZQEMAZKDJCVWBD-UHFFFAOYSA-N 0 0 168.240 0.603 20 30 ACEDRN CC#CCNC(=O)[C@H]1CO[C@H](C)C1 306754016 351962176 /nfs/dbraw/zinc/96/21/76/351962176.db2.gz JZBNQPCVHRQCAX-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CO[C@@H](C)C1 306754008 351962217 /nfs/dbraw/zinc/96/22/17/351962217.db2.gz JZBNQPCVHRQCAX-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN CC#CCNC(=O)[C@H]1CO[C@@H](C)C1 306754000 351962332 /nfs/dbraw/zinc/96/23/32/351962332.db2.gz JZBNQPCVHRQCAX-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN CC(C)c1cc(=O)n(CC#N)cn1 306756559 351962698 /nfs/dbraw/zinc/96/26/98/351962698.db2.gz MHUFCFGFAIIKOH-UHFFFAOYSA-N 0 0 177.207 0.890 20 30 ACEDRN Cc1nn(CCC#N)cc1C#N 306755964 351962719 /nfs/dbraw/zinc/96/27/19/351962719.db2.gz PRMVHJOXLMJBEG-UHFFFAOYSA-N 0 0 160.180 0.977 20 30 ACEDRN CC(=O)N1CCN(CC#N)[C@@H](C)C1 306759858 351962883 /nfs/dbraw/zinc/96/28/83/351962883.db2.gz QAGHHWHRULRYJV-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN C=CCN1CCC[C@](F)(CO)C1 306760171 351962945 /nfs/dbraw/zinc/96/29/45/351962945.db2.gz QNRHGWINQPEECQ-SECBINFHSA-N 0 0 173.231 0.969 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@](C)(O)C1CC1 306757161 351963027 /nfs/dbraw/zinc/96/30/27/351963027.db2.gz RNWYYMDBKDOXDC-RCOVLWMOSA-N 0 0 182.223 0.176 20 30 ACEDRN C=CCN1CCC[C@@](F)(CO)C1 306760172 351963044 /nfs/dbraw/zinc/96/30/44/351963044.db2.gz QNRHGWINQPEECQ-VIFPVBQESA-N 0 0 173.231 0.969 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@](C)(O)C1CC1 306757160 351963059 /nfs/dbraw/zinc/96/30/59/351963059.db2.gz RNWYYMDBKDOXDC-IMTBSYHQSA-N 0 0 182.223 0.176 20 30 ACEDRN CC#CCNC(=O)c1csnn1 306763742 351963355 /nfs/dbraw/zinc/96/33/55/351963355.db2.gz UVIMBLAGQPIYCC-UHFFFAOYSA-N 0 0 181.220 0.291 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1(C)CC1 306762645 351963392 /nfs/dbraw/zinc/96/33/92/351963392.db2.gz UCYLGTSMFQGGOY-LURJTMIESA-N 0 0 152.197 0.815 20 30 ACEDRN C=C(C)Cn1cnnc1C#N 306765044 351963461 /nfs/dbraw/zinc/96/34/61/351963461.db2.gz VTYQNINTPYQOLH-UHFFFAOYSA-N 0 0 148.169 0.726 20 30 ACEDRN CC#CCNC(=O)C1(C)CC1 306764829 351963480 /nfs/dbraw/zinc/96/34/80/351963480.db2.gz VOIVCBDDNAWSKW-UHFFFAOYSA-N 0 0 151.209 0.926 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1(C)COC1 306766541 351963497 /nfs/dbraw/zinc/96/34/97/351963497.db2.gz WSLYKCFOZJQIKA-SSDOTTSWSA-N 0 0 182.223 0.299 20 30 ACEDRN CC(C)[C@@H]1CN(CC#N)CCO1 306768781 351963518 /nfs/dbraw/zinc/96/35/18/351963518.db2.gz ZNNUTHYHFCKJOU-VIFPVBQESA-N 0 0 168.240 0.867 20 30 ACEDRN C[C@H]1COCCN(C(=O)[C@H](C)C#N)C1 306776484 351963983 /nfs/dbraw/zinc/96/39/83/351963983.db2.gz YXKQXYVTVGWHQJ-RKDXNWHRSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOC[C@H](C)C1 306776481 351964116 /nfs/dbraw/zinc/96/41/16/351964116.db2.gz YXKQXYVTVGWHQJ-BDAKNGLRSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@@H]1COCCN(C(=O)[C@@H](C)C#N)C1 306776483 351964136 /nfs/dbraw/zinc/96/41/36/351964136.db2.gz YXKQXYVTVGWHQJ-IUCAKERBSA-N 0 0 196.250 0.641 20 30 ACEDRN C[C@@H]1COCCN(C(=O)[C@H](C)C#N)C1 306776482 351964147 /nfs/dbraw/zinc/96/41/47/351964147.db2.gz YXKQXYVTVGWHQJ-DTWKUNHWSA-N 0 0 196.250 0.641 20 30 ACEDRN Cc1ccn(C)c1C(=O)NCC#N 306784714 351964870 /nfs/dbraw/zinc/96/48/70/351964870.db2.gz IJXPHISTKZBEIG-UHFFFAOYSA-N 0 0 177.207 0.587 20 30 ACEDRN C=C1CCN(C(=O)c2cn[nH]n2)CC1 306790049 351965809 /nfs/dbraw/zinc/96/58/09/351965809.db2.gz VACFSWHQJRVJTR-UHFFFAOYSA-N 0 0 192.222 0.597 20 30 ACEDRN CC#CCN1CC(=O)NCC1(C)C 306802633 351966545 /nfs/dbraw/zinc/96/65/45/351966545.db2.gz UGFHMTYVVCHYOR-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN C=CC1CCN(C(=O)[C@@H](C)O)CC1 306842357 351968600 /nfs/dbraw/zinc/96/86/00/351968600.db2.gz BYDBCTIQVVACNQ-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN N#CCCn1cnc2c(c1=O)CCC2 306848872 351968776 /nfs/dbraw/zinc/96/87/76/351968776.db2.gz NADBLJAFWJBMJJ-UHFFFAOYSA-N 0 0 189.218 0.646 20 30 ACEDRN C[C@]1(C(=O)NCC#N)C[C@@H]1F 306850955 351969264 /nfs/dbraw/zinc/96/92/64/351969264.db2.gz POJBCSFPKKUVHB-FSPLSTOPSA-N 0 0 156.160 0.374 20 30 ACEDRN N#CC1(C(=O)N2CC(O)C2)CCCC1 306850145 351969276 /nfs/dbraw/zinc/96/92/76/351969276.db2.gz OUGADLBCOCTVQU-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN C[C@@]1(C(=O)NCC#N)C[C@@H]1F 306850954 351969279 /nfs/dbraw/zinc/96/92/79/351969279.db2.gz POJBCSFPKKUVHB-CAHLUQPWSA-N 0 0 156.160 0.374 20 30 ACEDRN C[C@@]1(C(=O)NCC#N)C[C@H]1F 306850956 351969355 /nfs/dbraw/zinc/96/93/55/351969355.db2.gz POJBCSFPKKUVHB-IYSWYEEDSA-N 0 0 156.160 0.374 20 30 ACEDRN C[C@]1(C(=O)NCC#N)C[C@H]1F 306850957 351969441 /nfs/dbraw/zinc/96/94/41/351969441.db2.gz POJBCSFPKKUVHB-VDTYLAMSSA-N 0 0 156.160 0.374 20 30 ACEDRN O=C(NO)c1c[nH]cc(Cl)c1=O 306883541 351971615 /nfs/dbraw/zinc/97/16/15/351971615.db2.gz PBDXDNATMMOKRE-UHFFFAOYSA-N 0 0 188.570 0.560 20 30 ACEDRN C=C[C@H]1CCCCN1C(=O)CO 306889499 351972231 /nfs/dbraw/zinc/97/22/31/351972231.db2.gz UARCHPKKXMBOAI-QMMMGPOBSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C[C@@H]1CCCCN1C(=O)CO 306889498 351972304 /nfs/dbraw/zinc/97/23/04/351972304.db2.gz UARCHPKKXMBOAI-MRVPVSSYSA-N 0 0 169.224 0.546 20 30 ACEDRN C#CCNC(=O)N1C[C@@H](C)[C@@H](C)C1 306909132 351973320 /nfs/dbraw/zinc/97/33/20/351973320.db2.gz GOGUIJPWXUOMNL-DTORHVGOSA-N 0 0 180.251 0.917 20 30 ACEDRN OCC#CCNc1ncncc1Cl 306909068 351973503 /nfs/dbraw/zinc/97/35/03/351973503.db2.gz GEATUHGAXOTCQZ-UHFFFAOYSA-N 0 0 197.625 0.538 20 30 ACEDRN C#CCNC(=O)N1C[C@H](C)[C@@H](C)C1 306909133 351973530 /nfs/dbraw/zinc/97/35/30/351973530.db2.gz GOGUIJPWXUOMNL-IUCAKERBSA-N 0 0 180.251 0.917 20 30 ACEDRN C#CCNC(=O)N1C[C@@H](C)[C@H](C)C1 306909134 351973658 /nfs/dbraw/zinc/97/36/58/351973658.db2.gz GOGUIJPWXUOMNL-RKDXNWHRSA-N 0 0 180.251 0.917 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccncn1 306928348 351975140 /nfs/dbraw/zinc/97/51/40/351975140.db2.gz XWAFOJCDWFDAMR-SSDOTTSWSA-N 0 0 177.207 0.781 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccncn1 306928349 351975156 /nfs/dbraw/zinc/97/51/56/351975156.db2.gz XWAFOJCDWFDAMR-ZETCQYMHSA-N 0 0 177.207 0.781 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1(C)COC1 306967767 351978010 /nfs/dbraw/zinc/97/80/10/351978010.db2.gz QDXWPPMCINWSTQ-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC#CC(=O)N1CCO[C@H](CC)C1 306926734 351975230 /nfs/dbraw/zinc/97/52/30/351975230.db2.gz QVYSUAORXJQBBC-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C=C(C)Cn1ccncc1=O 307704850 352033968 /nfs/dbraw/zinc/03/39/68/352033968.db2.gz UHRFHNKAONYCMJ-UHFFFAOYSA-N 0 0 150.181 0.819 20 30 ACEDRN CC(C)[C@@H](O)C(=O)N[C@@H](C)C#N 306934551 351975887 /nfs/dbraw/zinc/97/58/87/351975887.db2.gz FEQDVJSJPJKEGA-NKWVEPMBSA-N 0 0 170.212 0.032 20 30 ACEDRN C=C[C@@H]1CCCCN1C(=O)[C@@H](C)O 306948174 351976637 /nfs/dbraw/zinc/97/66/37/351976637.db2.gz RVVWSZJSKZMMCP-RKDXNWHRSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C(C)[C@H]1OCC[C@H]1CNC(N)=O 306943562 351976688 /nfs/dbraw/zinc/97/66/88/351976688.db2.gz ABBJBUHCZOVWOB-JGVFFNPUSA-N 0 0 184.239 0.636 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1CNC(N)=O 306943564 351976701 /nfs/dbraw/zinc/97/67/01/351976701.db2.gz ABBJBUHCZOVWOB-SFYZADRCSA-N 0 0 184.239 0.636 20 30 ACEDRN C=C[C@H]1CCCCN1C(=O)[C@@H](C)O 306948173 351976712 /nfs/dbraw/zinc/97/67/12/351976712.db2.gz RVVWSZJSKZMMCP-BDAKNGLRSA-N 0 0 183.251 0.934 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CC[C@@H](O)C1 306953445 351977236 /nfs/dbraw/zinc/97/72/36/351977236.db2.gz IHWGPVMFVMUJPT-RKDXNWHRSA-N 0 0 181.235 0.287 20 30 ACEDRN C=C(C)Cn1cnn(C)c1=O 306952351 351977396 /nfs/dbraw/zinc/97/73/96/351977396.db2.gz LWZXKDIGXZRWQH-UHFFFAOYSA-N 0 0 153.185 0.158 20 30 ACEDRN C=CCNC(=O)N1CCCOCC1 306967009 351977950 /nfs/dbraw/zinc/97/79/50/351977950.db2.gz PFOSJAVWTVJXAD-UHFFFAOYSA-N 0 0 184.239 0.604 20 30 ACEDRN CC#CCNC(=O)c1cccnc1 306963737 351978024 /nfs/dbraw/zinc/97/80/24/351978024.db2.gz LUNAACOZDYYUBH-UHFFFAOYSA-N 0 0 174.203 0.835 20 30 ACEDRN C[C@H](C#N)NC(=O)C1CC=CC1 306964996 351978071 /nfs/dbraw/zinc/97/80/71/351978071.db2.gz NCDSIVIPKYXETK-SSDOTTSWSA-N 0 0 164.208 0.981 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1(C)COC1 306967766 351978078 /nfs/dbraw/zinc/97/80/78/351978078.db2.gz QDXWPPMCINWSTQ-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCCn1ncccc1=O 306964606 351978145 /nfs/dbraw/zinc/97/81/45/351978145.db2.gz MLFUEKDBWFSPTM-UHFFFAOYSA-N 0 0 150.181 0.819 20 30 ACEDRN CC#CCNC(=O)c1snnc1C 306977049 351979183 /nfs/dbraw/zinc/97/91/83/351979183.db2.gz COUHPEKLCVEYGH-UHFFFAOYSA-N 0 0 195.247 0.600 20 30 ACEDRN C[C@H](C#N)NC(=O)C1(C)CC1 306996799 351980123 /nfs/dbraw/zinc/98/01/23/351980123.db2.gz UCYLGTSMFQGGOY-ZCFIWIBFSA-N 0 0 152.197 0.815 20 30 ACEDRN CCS(=O)(=O)N1CC(C)(C#N)C1 306998022 351980229 /nfs/dbraw/zinc/98/02/29/351980229.db2.gz XPPRVVMELCRWCJ-UHFFFAOYSA-N 0 0 188.252 0.182 20 30 ACEDRN C=C(CC)CN1CCN(C)C(=O)C1 307014726 351981287 /nfs/dbraw/zinc/98/12/87/351981287.db2.gz MZSWBPWAYTWMFP-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=CCNC(=O)N[C@H]1CCSC1 307004327 351980798 /nfs/dbraw/zinc/98/07/98/351980798.db2.gz CUMSCJRAETTZDE-ZETCQYMHSA-N 0 0 186.280 0.977 20 30 ACEDRN C=C(C)CNC(=O)c1ncn(C)n1 307004475 351980890 /nfs/dbraw/zinc/98/08/90/351980890.db2.gz DHNHWEFSPGBJIL-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN CC#CCNC(=O)C1(C)COC1 307014309 351981053 /nfs/dbraw/zinc/98/10/53/351981053.db2.gz MVGRSUGSBNGMKL-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN CC1(C)CN(CCC#N)CC[C@@H]1O 307014668 351981318 /nfs/dbraw/zinc/98/13/18/351981318.db2.gz MZNLTIHOASEIPB-VIFPVBQESA-N 0 0 182.267 0.993 20 30 ACEDRN CC1(C)CN(CCC#N)CC[C@H]1O 307014667 351981351 /nfs/dbraw/zinc/98/13/51/351981351.db2.gz MZNLTIHOASEIPB-SECBINFHSA-N 0 0 182.267 0.993 20 30 ACEDRN C=CCN1C(=O)[C@@H]2CCCN2C1=O 307021302 351981771 /nfs/dbraw/zinc/98/17/71/351981771.db2.gz UGFGQQKGDJQFDF-ZETCQYMHSA-N 0 0 180.207 0.599 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(O)(C2CC2)C1 307031856 351982329 /nfs/dbraw/zinc/98/23/29/351982329.db2.gz FVHOJDDZHTUIOE-SSDOTTSWSA-N 0 0 194.234 0.129 20 30 ACEDRN C=C(C)CNC(=O)c1cnnn1C 307036595 351982353 /nfs/dbraw/zinc/98/23/53/351982353.db2.gz OIJOBLOMBMMUQP-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(O)(C2CC2)C1 307031857 351982407 /nfs/dbraw/zinc/98/24/07/351982407.db2.gz FVHOJDDZHTUIOE-ZETCQYMHSA-N 0 0 194.234 0.129 20 30 ACEDRN C[C@@H]1COCCN(CCC#N)C1 307040347 351983012 /nfs/dbraw/zinc/98/30/12/351983012.db2.gz IKAZNOWYEHJJEZ-VIFPVBQESA-N 0 0 168.240 0.868 20 30 ACEDRN C=C(C)CNC(=O)C1(C)COC1 307039328 351983073 /nfs/dbraw/zinc/98/30/73/351983073.db2.gz QDKNADDZDINTIA-UHFFFAOYSA-N 0 0 169.224 0.715 20 30 ACEDRN C[C@H]1COCCN(CCC#N)C1 307040346 351983116 /nfs/dbraw/zinc/98/31/16/351983116.db2.gz IKAZNOWYEHJJEZ-SECBINFHSA-N 0 0 168.240 0.868 20 30 ACEDRN CNC(=O)N1CCC(CC#N)CC1 307047628 351983180 /nfs/dbraw/zinc/98/31/80/351983180.db2.gz ASVGOPLTQDXPPY-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN N#CCNC(=O)Cn1cc(Cl)cn1 307061720 351983728 /nfs/dbraw/zinc/98/37/28/351983728.db2.gz FRRBPPQCNHJNIQ-UHFFFAOYSA-N 0 0 198.613 0.176 20 30 ACEDRN N#CCN[C@@H]1Cc2cccc(O)c2C1 307071036 351984462 /nfs/dbraw/zinc/98/44/62/351984462.db2.gz WILJIPLUEZEGNI-SECBINFHSA-N 0 0 188.230 0.973 20 30 ACEDRN N#CCN[C@H]1Cc2cccc(O)c2C1 307071037 351984723 /nfs/dbraw/zinc/98/47/23/351984723.db2.gz WILJIPLUEZEGNI-VIFPVBQESA-N 0 0 188.230 0.973 20 30 ACEDRN CSC1(C(=O)N[C@H](C)C#N)CC1 307078398 351985184 /nfs/dbraw/zinc/98/51/84/351985184.db2.gz MTKSRNAUXQRLNT-ZCFIWIBFSA-N 0 0 184.264 0.910 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CCCC[C@H]1O 307071564 351985338 /nfs/dbraw/zinc/98/53/38/351985338.db2.gz XJSNAVNANQLMEQ-RKDXNWHRSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCn1nc(C)sc1=O 307077854 351985453 /nfs/dbraw/zinc/98/54/53/351985453.db2.gz PWOOMIMSOFREMT-UHFFFAOYSA-N 0 0 156.210 0.799 20 30 ACEDRN CC(=O)N[C@]1(C#N)CC1(C)C 307080350 351985827 /nfs/dbraw/zinc/98/58/27/351985827.db2.gz INFAJKCFOOEARE-QMMMGPOBSA-N 0 0 152.197 0.815 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(C)(C#N)C1 307085451 351985992 /nfs/dbraw/zinc/98/59/92/351985992.db2.gz MJFMQMRRGFBZGY-ZETCQYMHSA-N 0 0 177.207 0.518 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(C)(C#N)C1 307085450 351986044 /nfs/dbraw/zinc/98/60/44/351986044.db2.gz MJFMQMRRGFBZGY-SSDOTTSWSA-N 0 0 177.207 0.518 20 30 ACEDRN CC#CCN1CC[S@@](=O)C[C@H](C)C1 307121808 351987781 /nfs/dbraw/zinc/98/77/81/351987781.db2.gz UYYVDKWYJDPONP-ZWNOBZJWSA-N 0 0 199.319 0.710 20 30 ACEDRN CC#CCN1CC[S@](=O)C[C@H](C)C1 307121807 351987820 /nfs/dbraw/zinc/98/78/20/351987820.db2.gz UYYVDKWYJDPONP-MFKMUULPSA-N 0 0 199.319 0.710 20 30 ACEDRN CC#CCN1CC[S@](=O)C[C@@H](C)C1 307121805 351987966 /nfs/dbraw/zinc/98/79/66/351987966.db2.gz UYYVDKWYJDPONP-GWCFXTLKSA-N 0 0 199.319 0.710 20 30 ACEDRN N#CCN1CCOCC12CC2 307119979 351987991 /nfs/dbraw/zinc/98/79/91/351987991.db2.gz SJLIMSQLKQALAF-UHFFFAOYSA-N 0 0 152.197 0.375 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1(C)COC1 307118049 351988015 /nfs/dbraw/zinc/98/80/15/351988015.db2.gz QETDIGFXAXZIQZ-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN CC#CCN1CC[S@@](=O)C[C@@H](C)C1 307121806 351988028 /nfs/dbraw/zinc/98/80/28/351988028.db2.gz UYYVDKWYJDPONP-GXFFZTMASA-N 0 0 199.319 0.710 20 30 ACEDRN CC#CCN1CCOC[C@H]1C 307124971 351988038 /nfs/dbraw/zinc/98/80/38/351988038.db2.gz SPTUJNBCYBJLGD-SECBINFHSA-N 0 0 153.225 0.730 20 30 ACEDRN C=CC1CCN(C(=O)[C@H](C)O)CC1 307153552 351990635 /nfs/dbraw/zinc/99/06/35/351990635.db2.gz BYDBCTIQVVACNQ-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCNC(=O)[C@@H]1CC[C@@H](O)C1 307166629 351992080 /nfs/dbraw/zinc/99/20/80/351992080.db2.gz PMDZMAWYJGKIDW-HTQZYQBOSA-N 0 0 169.224 0.450 20 30 ACEDRN C=CCN1CCNC(=O)[C@H]1C(C)C 307193619 351993350 /nfs/dbraw/zinc/99/33/50/351993350.db2.gz OCWPSHIRGHVZNH-SECBINFHSA-N 0 0 182.267 0.629 20 30 ACEDRN CC#CCn1nccc1[N+](=O)[O-] 307196249 351993370 /nfs/dbraw/zinc/99/33/70/351993370.db2.gz SXIWDUIWVIRKQO-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN CC[C@]1(O)CCN(C(=O)CC#N)C1 307196262 351993430 /nfs/dbraw/zinc/99/34/30/351993430.db2.gz SZIPMNKKRVANPB-VIFPVBQESA-N 0 0 182.223 0.273 20 30 ACEDRN CC[C@@]1(O)CCN(C(=O)CC#N)C1 307196261 351993435 /nfs/dbraw/zinc/99/34/35/351993435.db2.gz SZIPMNKKRVANPB-SECBINFHSA-N 0 0 182.223 0.273 20 30 ACEDRN C=CCN1CCNC(=O)[C@@H]1C(C)C 307193622 351993457 /nfs/dbraw/zinc/99/34/57/351993457.db2.gz OCWPSHIRGHVZNH-VIFPVBQESA-N 0 0 182.267 0.629 20 30 ACEDRN CN(CC1(C#N)CC1)C1CC(O)C1 307201021 351993731 /nfs/dbraw/zinc/99/37/31/351993731.db2.gz DOXQMLZYNAYBLN-UHFFFAOYSA-N 0 0 180.251 0.745 20 30 ACEDRN Cc1cc(C)c(C(=O)NCC#N)[nH]1 307198769 351993873 /nfs/dbraw/zinc/99/38/73/351993873.db2.gz YSWRGSHFDTVHRA-UHFFFAOYSA-N 0 0 177.207 0.885 20 30 ACEDRN N#CCC1(O)CN(CC2CC2)C1 307204077 351994253 /nfs/dbraw/zinc/99/42/53/351994253.db2.gz HOSQQZOARKEPGT-UHFFFAOYSA-N 0 0 166.224 0.357 20 30 ACEDRN Cc1nscc1C(=O)NCC#N 307203687 351994264 /nfs/dbraw/zinc/99/42/64/351994264.db2.gz HDTLEYUSDVVKPB-UHFFFAOYSA-N 0 0 181.220 0.705 20 30 ACEDRN C=CCN(C)c1nccn(C)c1=O 307212029 351994688 /nfs/dbraw/zinc/99/46/88/351994688.db2.gz UUFUNGLLBLSQJF-UHFFFAOYSA-N 0 0 179.223 0.403 20 30 ACEDRN CN(CC#N)C(=O)C1(C)CC1 307210732 351994878 /nfs/dbraw/zinc/99/48/78/351994878.db2.gz RJTHKNKBOBCTGM-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN CNC(=O)N[C@@H]1CC[C@H](C#N)C1 307218542 351996780 /nfs/dbraw/zinc/99/67/80/351996780.db2.gz NHCMBJYTYYZKMV-NKWVEPMBSA-N 0 0 167.212 0.608 20 30 ACEDRN CC#CCNC(=O)c1ccnn1C 307224944 351996783 /nfs/dbraw/zinc/99/67/83/351996783.db2.gz SZSXWEXPBJTPBZ-UHFFFAOYSA-N 0 0 177.207 0.173 20 30 ACEDRN C=C(CC)CN1C(=O)CN(C)C1=O 307217772 351996786 /nfs/dbraw/zinc/99/67/86/351996786.db2.gz NABCEEBYTYQNQT-UHFFFAOYSA-N 0 0 182.223 0.847 20 30 ACEDRN COC1(C)CN(CCC#N)C1 307224458 351996799 /nfs/dbraw/zinc/99/67/99/351996799.db2.gz SRSLMGSOEJKHRI-UHFFFAOYSA-N 0 0 154.213 0.621 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1(C)COC1 307231370 351997437 /nfs/dbraw/zinc/99/74/37/351997437.db2.gz BAHGDHLDTHTULV-LURJTMIESA-N 0 0 168.196 0.051 20 30 ACEDRN CN(C(=O)CC#N)[C@@H]1CCC[C@H]1O 307252992 351998441 /nfs/dbraw/zinc/99/84/41/351998441.db2.gz UGCARHJLSVDCMV-HTQZYQBOSA-N 0 0 182.223 0.272 20 30 ACEDRN CC[C@@H]1CC[C@@H](C(=O)NCC#N)O1 307259115 351998771 /nfs/dbraw/zinc/99/87/71/351998771.db2.gz CHZKDRAEXSFRDN-SFYZADRCSA-N 0 0 182.223 0.584 20 30 ACEDRN COCC(=O)N[C@@]1(C#N)CC1(C)C 307257474 351998799 /nfs/dbraw/zinc/99/87/99/351998799.db2.gz BYIOCLXZLCFRNK-SECBINFHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC(O)C1 307259586 351998888 /nfs/dbraw/zinc/99/88/88/351998888.db2.gz CRPNRPAKLAFQRY-VIFPVBQESA-N 0 0 182.223 0.129 20 30 ACEDRN CC[C@H]1CC[C@H](C(=O)NCC#N)O1 307259106 351998963 /nfs/dbraw/zinc/99/89/63/351998963.db2.gz CHZKDRAEXSFRDN-JGVFFNPUSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@H]1CC[C@@H](C(=O)NCC#N)O1 307259124 351999086 /nfs/dbraw/zinc/99/90/86/351999086.db2.gz CHZKDRAEXSFRDN-YUMQZZPRSA-N 0 0 182.223 0.584 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC(O)C1 307259585 351999173 /nfs/dbraw/zinc/99/91/73/351999173.db2.gz CRPNRPAKLAFQRY-SECBINFHSA-N 0 0 182.223 0.129 20 30 ACEDRN N#CCC(=O)N1CCCCO1 307266116 351999453 /nfs/dbraw/zinc/99/94/53/351999453.db2.gz ZINXIPZSSZUWLQ-UHFFFAOYSA-N 0 0 154.169 0.454 20 30 ACEDRN CC(C)CN1CC(O)(CC#N)C1 307269598 352000076 /nfs/dbraw/zinc/00/00/76/352000076.db2.gz HCARWIVFFRSNKA-UHFFFAOYSA-N 0 0 168.240 0.603 20 30 ACEDRN CCNC(=O)N[C@@H]1CC[C@H](C#N)C1 307268931 352000124 /nfs/dbraw/zinc/00/01/24/352000124.db2.gz GGRKUXNVGFIHGE-JGVFFNPUSA-N 0 0 181.239 0.998 20 30 ACEDRN CC[C@@]1(CO)CCCN1CC#N 307331160 352004069 /nfs/dbraw/zinc/00/40/69/352004069.db2.gz ZAMBHBSVXYEXGW-VIFPVBQESA-N 0 0 168.240 0.747 20 30 ACEDRN CC[C@@H](F)CN1CCOC[C@@H]1C#N 307292734 352000969 /nfs/dbraw/zinc/00/09/69/352000969.db2.gz OEBIKLQIFFEPPI-BDAKNGLRSA-N 0 0 186.230 0.959 20 30 ACEDRN C=CCN1CCOC[C@]12CCOC2 307285298 352000974 /nfs/dbraw/zinc/00/09/74/352000974.db2.gz KJVVSAIFMZIJRU-SNVBAGLBSA-N 0 0 183.251 0.664 20 30 ACEDRN CC[C@@H](F)CN1CCOC[C@H]1C#N 307292737 352001104 /nfs/dbraw/zinc/00/11/04/352001104.db2.gz OEBIKLQIFFEPPI-RKDXNWHRSA-N 0 0 186.230 0.959 20 30 ACEDRN CC[C@H](F)CN1CCOC[C@@H]1C#N 307292736 352001179 /nfs/dbraw/zinc/00/11/79/352001179.db2.gz OEBIKLQIFFEPPI-IUCAKERBSA-N 0 0 186.230 0.959 20 30 ACEDRN CC[C@H](F)CN1CCOC[C@H]1C#N 307292735 352001225 /nfs/dbraw/zinc/00/12/25/352001225.db2.gz OEBIKLQIFFEPPI-DTWKUNHWSA-N 0 0 186.230 0.959 20 30 ACEDRN C=CCN1CCOC[C@@]12CCOC2 307285297 352001287 /nfs/dbraw/zinc/00/12/87/352001287.db2.gz KJVVSAIFMZIJRU-JTQLQIEISA-N 0 0 183.251 0.664 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCC1 307291121 352001311 /nfs/dbraw/zinc/00/13/11/352001311.db2.gz LFXSRTZJRPSILP-ZETCQYMHSA-N 0 0 154.213 0.976 20 30 ACEDRN Cc1c[nH]c(NC(=O)[C@H](C)C#N)n1 307295364 352001648 /nfs/dbraw/zinc/00/16/48/352001648.db2.gz POMWPZZYEZXJRB-RXMQYKEDSA-N 0 0 178.195 0.816 20 30 ACEDRN Cc1c[nH]c(NC(=O)[C@@H](C)C#N)n1 307295367 352001645 /nfs/dbraw/zinc/00/16/45/352001645.db2.gz POMWPZZYEZXJRB-YFKPBYRVSA-N 0 0 178.195 0.816 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1ccc(=O)[nH]c1 307308941 352002902 /nfs/dbraw/zinc/00/29/02/352002902.db2.gz DJSAEARBNRVYNO-LURJTMIESA-N 0 0 191.190 0.885 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1ccc(=O)[nH]c1 307308943 352002907 /nfs/dbraw/zinc/00/29/07/352002907.db2.gz DJSAEARBNRVYNO-ZCFIWIBFSA-N 0 0 191.190 0.885 20 30 ACEDRN N#CCNC(=O)C1(O)CCCCC1 307321894 352003645 /nfs/dbraw/zinc/00/36/45/352003645.db2.gz QZNPIGVWCWGNAJ-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN CC[C@]1(CO)CCCN1CC#N 307331159 352004030 /nfs/dbraw/zinc/00/40/30/352004030.db2.gz ZAMBHBSVXYEXGW-SECBINFHSA-N 0 0 168.240 0.747 20 30 ACEDRN C#CCO[C@@H](C)C(=O)OC 307341577 352004905 /nfs/dbraw/zinc/00/49/05/352004905.db2.gz JWBIJGCMAURQHW-LURJTMIESA-N 0 0 142.154 0.198 20 30 ACEDRN C=CCNC(=O)Nc1cncnc1 307340760 352004934 /nfs/dbraw/zinc/00/49/34/352004934.db2.gz YLANVAZPNHFCEF-UHFFFAOYSA-N 0 0 178.195 0.784 20 30 ACEDRN CN(CC#N)C(=O)[C@]1(C)C[C@@H]1F 307345308 352005557 /nfs/dbraw/zinc/00/55/57/352005557.db2.gz NZOLFEHXIWDXLF-POYBYMJQSA-N 0 0 170.187 0.716 20 30 ACEDRN C=CCN1CCN(C)C(=O)C1(C)C 307345553 352005702 /nfs/dbraw/zinc/00/57/02/352005702.db2.gz KTOFXWRGKZYYBB-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN CN(CC#N)C(=O)[C@@]1(C)C[C@@H]1F 307345310 352005746 /nfs/dbraw/zinc/00/57/46/352005746.db2.gz NZOLFEHXIWDXLF-XPUUQOCRSA-N 0 0 170.187 0.716 20 30 ACEDRN CN(CC#N)C(=O)[C@]1(C)C[C@H]1F 307345307 352005755 /nfs/dbraw/zinc/00/57/55/352005755.db2.gz NZOLFEHXIWDXLF-HTRCEHHLSA-N 0 0 170.187 0.716 20 30 ACEDRN Cc1cc(C(=O)NCC#N)ns1 307365678 352007237 /nfs/dbraw/zinc/00/72/37/352007237.db2.gz MEQLCKKNQYDYGW-UHFFFAOYSA-N 0 0 181.220 0.705 20 30 ACEDRN C[C@@H]1OCCN(CC#N)[C@H]1C 307366349 352007243 /nfs/dbraw/zinc/00/72/43/352007243.db2.gz MXKGZLMTCDYTHV-YUMQZZPRSA-N 0 0 154.213 0.619 20 30 ACEDRN C[C@H]1[C@@H](C)OCCN1CC#N 307366347 352007278 /nfs/dbraw/zinc/00/72/78/352007278.db2.gz MXKGZLMTCDYTHV-JGVFFNPUSA-N 0 0 154.213 0.619 20 30 ACEDRN N#CCNC(=O)c1cc(Cl)c[nH]1 307365840 352007317 /nfs/dbraw/zinc/00/73/17/352007317.db2.gz KDJKGHVGOJSHFR-UHFFFAOYSA-N 0 0 183.598 0.921 20 30 ACEDRN C[C@H]1OCCN(CC#N)[C@@H]1C 307366346 352007323 /nfs/dbraw/zinc/00/73/23/352007323.db2.gz MXKGZLMTCDYTHV-HTQZYQBOSA-N 0 0 154.213 0.619 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCCOC1 307379803 352008006 /nfs/dbraw/zinc/00/80/06/352008006.db2.gz FCPKUKNBZJYYFG-UHFFFAOYSA-N 0 0 182.223 0.743 20 30 ACEDRN CS[C@H]1CCN(CC#N)C1 307377317 352008152 /nfs/dbraw/zinc/00/81/52/352008152.db2.gz WUDGGZIKFOUGFA-ZETCQYMHSA-N 0 0 156.254 0.947 20 30 ACEDRN CS[C@@H]1CCN(CC#N)C1 307377315 352008359 /nfs/dbraw/zinc/00/83/59/352008359.db2.gz WUDGGZIKFOUGFA-SSDOTTSWSA-N 0 0 156.254 0.947 20 30 ACEDRN C=CCNC(=O)Nc1cnns1 307387696 352009180 /nfs/dbraw/zinc/00/91/80/352009180.db2.gz DSGRXKXLATXFMB-UHFFFAOYSA-N 0 0 184.224 0.846 20 30 ACEDRN COC1(C)CN(C(=O)C(C)(C)C#N)C1 307411344 352010652 /nfs/dbraw/zinc/01/06/52/352010652.db2.gz FXDCDOQRCRMEJW-UHFFFAOYSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1(CN2CCC[C@@H](O)C2)CC1 307412387 352010666 /nfs/dbraw/zinc/01/06/66/352010666.db2.gz RCPOUWQXFTYXIJ-SECBINFHSA-N 0 0 180.251 0.747 20 30 ACEDRN N#CCn1nccc1[N+](=O)[O-] 307413188 352011068 /nfs/dbraw/zinc/01/10/68/352011068.db2.gz SBJUIVYZFRHQTD-UHFFFAOYSA-N 0 0 152.113 0.315 20 30 ACEDRN CC(C)=CC(=O)N[C@@H](C)C#N 307415311 352011783 /nfs/dbraw/zinc/01/17/83/352011783.db2.gz JOKSNMVQUOHXIK-ZETCQYMHSA-N 0 0 152.197 0.981 20 30 ACEDRN CCc1ncc(C(=O)NCC#N)s1 307415331 352011867 /nfs/dbraw/zinc/01/18/67/352011867.db2.gz JRLLHHMSNHOJBA-UHFFFAOYSA-N 0 0 195.247 0.959 20 30 ACEDRN C=C(CC)CN1C(=O)N[C@H](C)C1=O 307438642 352013211 /nfs/dbraw/zinc/01/32/11/352013211.db2.gz VYSVOQVGOUNNDB-SSDOTTSWSA-N 0 0 182.223 0.893 20 30 ACEDRN C=C(CC)CN1C(=O)N[C@@H](C)C1=O 307438643 352013543 /nfs/dbraw/zinc/01/35/43/352013543.db2.gz VYSVOQVGOUNNDB-ZETCQYMHSA-N 0 0 182.223 0.893 20 30 ACEDRN CN(CC#N)C1(C(N)=O)CCCC1 307450346 352013970 /nfs/dbraw/zinc/01/39/70/352013970.db2.gz ROLRYPMJWDTDGY-UHFFFAOYSA-N 0 0 181.239 0.240 20 30 ACEDRN C=CCN1CCN(C(C)C)C(=O)C1 307448317 352014104 /nfs/dbraw/zinc/01/41/04/352014104.db2.gz QJYJKTPJWMOTIC-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN CC1(C#N)CN(C(=O)CC#N)C1 307459219 352014707 /nfs/dbraw/zinc/01/47/07/352014707.db2.gz DREZOAWLJSZZNL-UHFFFAOYSA-N 0 0 163.180 0.272 20 30 ACEDRN C=C(C)CN1CCN(C(C)=O)CC1 307462281 352014866 /nfs/dbraw/zinc/01/48/66/352014866.db2.gz GCIVRECMQXCWFA-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN C=C(C)[C@H]1OCC[C@H]1C(N)=O 307455983 352014895 /nfs/dbraw/zinc/01/48/95/352014895.db2.gz XTVABRNEEQMBSB-RNFRBKRXSA-N 0 0 155.197 0.453 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ncn(C)n1 307465699 352015306 /nfs/dbraw/zinc/01/53/06/352015306.db2.gz ADDKKOJGYQAEGY-LURJTMIESA-N 0 0 180.211 0.119 20 30 ACEDRN CO[C@@H](C)C(=O)N1CC(C)(C#N)C1 307471365 352015808 /nfs/dbraw/zinc/01/58/08/352015808.db2.gz PQGHBLRLJGHVOL-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN CO[C@H](C)C(=O)N1CC(C)(C#N)C1 307471364 352015867 /nfs/dbraw/zinc/01/58/67/352015867.db2.gz PQGHBLRLJGHVOL-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cnc[nH]1 307483649 352016466 /nfs/dbraw/zinc/01/64/66/352016466.db2.gz HWCWFWPPOUIFGT-LURJTMIESA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@H](C#N)C(=O)N1C[C@@H](O)C(C)(C)C1 307486462 352016507 /nfs/dbraw/zinc/01/65/07/352016507.db2.gz CEAPVUWKFLAWLG-HTQZYQBOSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cnc[nH]1 307483654 352016522 /nfs/dbraw/zinc/01/65/22/352016522.db2.gz HWCWFWPPOUIFGT-ZCFIWIBFSA-N 0 0 178.195 0.442 20 30 ACEDRN C[C@@H](C#N)C(=O)N1C[C@@H](O)C(C)(C)C1 307486464 352016547 /nfs/dbraw/zinc/01/65/47/352016547.db2.gz CEAPVUWKFLAWLG-JGVFFNPUSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](C#N)C(=O)N1C[C@H](O)C(C)(C)C1 307486467 352016553 /nfs/dbraw/zinc/01/65/53/352016553.db2.gz CEAPVUWKFLAWLG-SFYZADRCSA-N 0 0 196.250 0.375 20 30 ACEDRN C=CCN1C(=O)[C@H]2CCCN2C1=O 307500270 352017496 /nfs/dbraw/zinc/01/74/96/352017496.db2.gz UGFGQQKGDJQFDF-SSDOTTSWSA-N 0 0 180.207 0.599 20 30 ACEDRN C=CC(C)(C)CN1C(=O)CNC1=O 307493810 352017504 /nfs/dbraw/zinc/01/75/04/352017504.db2.gz HMIBVNSQFNJLCR-UHFFFAOYSA-N 0 0 182.223 0.750 20 30 ACEDRN C=CCCn1c(=O)ncn1C 307501318 352017569 /nfs/dbraw/zinc/01/75/69/352017569.db2.gz VCHPTJSKCQLEOA-UHFFFAOYSA-N 0 0 153.185 0.158 20 30 ACEDRN COCC(=O)N[C@@H]1CC[C@H](C#N)C1 307513549 352018147 /nfs/dbraw/zinc/01/81/47/352018147.db2.gz NTKBNOJZGPIGRS-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H]1[C@H](C(=O)N(C)CC#N)C1(F)F 307518172 352018677 /nfs/dbraw/zinc/01/86/77/352018677.db2.gz YIBLFTOQPVIOEN-PHDIDXHHSA-N 0 0 188.177 0.870 20 30 ACEDRN C=CCNC(=O)c1nc(C)nn1C 307513157 352018189 /nfs/dbraw/zinc/01/81/89/352018189.db2.gz NMIOAWKJEXMQSE-UHFFFAOYSA-N 0 0 180.211 0.039 20 30 ACEDRN C=C(CC)CN1CCNC(=O)C1 307519054 352018584 /nfs/dbraw/zinc/01/85/84/352018584.db2.gz MBEFMIONPVECTI-UHFFFAOYSA-N 0 0 168.240 0.384 20 30 ACEDRN N#CCN1CCOC[C@@H]1C1CC1 307518832 352018702 /nfs/dbraw/zinc/01/87/02/352018702.db2.gz LXNNGYNAZFDBHO-SECBINFHSA-N 0 0 166.224 0.621 20 30 ACEDRN N#CCN1CCOC[C@H]1C1CC1 307518836 352018732 /nfs/dbraw/zinc/01/87/32/352018732.db2.gz LXNNGYNAZFDBHO-VIFPVBQESA-N 0 0 166.224 0.621 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCO[C@H]1C 307525606 352020038 /nfs/dbraw/zinc/02/00/38/352020038.db2.gz RDAVQEVIBCTQLT-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN CC1(C)CN(C(=O)CC#N)C[C@@H]1O 307526548 352020080 /nfs/dbraw/zinc/02/00/80/352020080.db2.gz FBKPFHMQPVDJOF-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN CC1(C)CN(C(=O)CC#N)C[C@H]1O 307526545 352020100 /nfs/dbraw/zinc/02/01/00/352020100.db2.gz FBKPFHMQPVDJOF-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCO[C@@H]1C 307525609 352020145 /nfs/dbraw/zinc/02/01/45/352020145.db2.gz RDAVQEVIBCTQLT-RKDXNWHRSA-N 0 0 181.235 0.551 20 30 ACEDRN CC1(CC(=O)NCC#N)CC1 307535954 352020724 /nfs/dbraw/zinc/02/07/24/352020724.db2.gz NXZCRFVBEDEUFS-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN C=CCn1nc2cnccn2c1=O 307531795 352020755 /nfs/dbraw/zinc/02/07/55/352020755.db2.gz XWWYFCWQESZXPL-UHFFFAOYSA-N 0 0 176.179 0.077 20 30 ACEDRN CN(C1(C#N)CCC1)S(C)(=O)=O 307531314 352020768 /nfs/dbraw/zinc/02/07/68/352020768.db2.gz WYTIJIGHDBZVLI-UHFFFAOYSA-N 0 0 188.252 0.324 20 30 ACEDRN N#CCNC(=O)CC1(O)CCCC1 307566719 352022822 /nfs/dbraw/zinc/02/28/22/352022822.db2.gz DCFLOVBVPXFFHQ-UHFFFAOYSA-N 0 0 182.223 0.321 20 30 ACEDRN CCC[C@@H]1C(=O)NCCN1CC#N 307572935 352023140 /nfs/dbraw/zinc/02/31/40/352023140.db2.gz FULSZJKIQCTIRU-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN C=CCn1nccc1[N+](=O)[O-] 307578081 352023176 /nfs/dbraw/zinc/02/31/76/352023176.db2.gz NDTSVJJPMYPHSF-UHFFFAOYSA-N 0 0 153.141 0.977 20 30 ACEDRN CC#CCCN1C(=O)N[C@@H](C)C1=O 307576079 352023274 /nfs/dbraw/zinc/02/32/74/352023274.db2.gz JSRGFLVORVACGW-ZETCQYMHSA-N 0 0 180.207 0.340 20 30 ACEDRN CC#CCNC(=O)c1csc(=O)[nH]1 307570894 352023279 /nfs/dbraw/zinc/02/32/79/352023279.db2.gz BGJVSZVBHAEETH-UHFFFAOYSA-N 0 0 196.231 0.190 20 30 ACEDRN CC#CCN1CCOCC12CC2 307577675 352023383 /nfs/dbraw/zinc/02/33/83/352023383.db2.gz MHRPVSBGIBMPBE-UHFFFAOYSA-N 0 0 165.236 0.875 20 30 ACEDRN N#CCCCn1ncsc1=O 307578263 352023461 /nfs/dbraw/zinc/02/34/61/352023461.db2.gz NJHZVBFULQPZNC-UHFFFAOYSA-N 0 0 169.209 0.609 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnns1 307579603 352023744 /nfs/dbraw/zinc/02/37/44/352023744.db2.gz QBZJYFIBOOVWBM-RXMQYKEDSA-N 0 0 183.236 0.842 20 30 ACEDRN CC1(C)CN(CC#N)[C@@H]2COC[C@@H]21 307593662 352024348 /nfs/dbraw/zinc/02/43/48/352024348.db2.gz JIYJXXURSSBBTD-DTWKUNHWSA-N 0 0 180.251 0.867 20 30 ACEDRN CC1(C)CN(CC#N)C[C@H]1O 307598053 352024994 /nfs/dbraw/zinc/02/49/94/352024994.db2.gz OJVNCNODUJWHHJ-SSDOTTSWSA-N 0 0 154.213 0.213 20 30 ACEDRN C=CCn1ncc2c1C[C@@H](O)CC2 307611331 352025527 /nfs/dbraw/zinc/02/55/27/352025527.db2.gz IMHQVFYSTONNQG-VIFPVBQESA-N 0 0 178.235 0.919 20 30 ACEDRN C=CCn1ncc2c1C[C@H](O)CC2 307611330 352025537 /nfs/dbraw/zinc/02/55/37/352025537.db2.gz IMHQVFYSTONNQG-SECBINFHSA-N 0 0 178.235 0.919 20 30 ACEDRN C[C@@H](NCC#N)[C@H]1CCCOC1 307615855 352025930 /nfs/dbraw/zinc/02/59/30/352025930.db2.gz NCJPALAVBPTPQQ-BDAKNGLRSA-N 0 0 168.240 0.915 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC(O)C1 307614850 352026087 /nfs/dbraw/zinc/02/60/87/352026087.db2.gz NOHPHRJGILOGLW-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN CCN1CCN(CC#N)[C@@H](C)C1=O 307614451 352026101 /nfs/dbraw/zinc/02/61/01/352026101.db2.gz OMHHSPRFYAPYRS-QMMMGPOBSA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@@H](NCC#N)[C@@H]1CCCOC1 307615858 352026126 /nfs/dbraw/zinc/02/61/26/352026126.db2.gz NCJPALAVBPTPQQ-RKDXNWHRSA-N 0 0 168.240 0.915 20 30 ACEDRN C[C@H](NCC#N)[C@@H]1CCCOC1 307615856 352026197 /nfs/dbraw/zinc/02/61/97/352026197.db2.gz NCJPALAVBPTPQQ-DTWKUNHWSA-N 0 0 168.240 0.915 20 30 ACEDRN C[C@H](NCC#N)[C@H]1CCCOC1 307615857 352026217 /nfs/dbraw/zinc/02/62/17/352026217.db2.gz NCJPALAVBPTPQQ-IUCAKERBSA-N 0 0 168.240 0.915 20 30 ACEDRN N#CCCN1CCOCC(F)(F)C1 307615076 352026276 /nfs/dbraw/zinc/02/62/76/352026276.db2.gz MEABDAPTPMHWFM-UHFFFAOYSA-N 0 0 190.193 0.868 20 30 ACEDRN CC[C@@H](O)CNc1cc(C#N)ncn1 307611902 352026283 /nfs/dbraw/zinc/02/62/83/352026283.db2.gz HFWRFDDFPFXQOJ-MRVPVSSYSA-N 0 0 192.222 0.531 20 30 ACEDRN CCN1CCN(CC#N)[C@H](C)C1=O 307614450 352026293 /nfs/dbraw/zinc/02/62/93/352026293.db2.gz OMHHSPRFYAPYRS-MRVPVSSYSA-N 0 0 181.239 0.063 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)C1CC1 307625392 352026503 /nfs/dbraw/zinc/02/65/03/352026503.db2.gz PEKCQOOEFVKHKR-LURJTMIESA-N 0 0 175.253 0.643 20 30 ACEDRN N#CCCN1C[C@@H](O)C2(CC2)C1 307624584 352026528 /nfs/dbraw/zinc/02/65/28/352026528.db2.gz RSNQTEHUYCIEAG-MRVPVSSYSA-N 0 0 166.224 0.357 20 30 ACEDRN N#CCCN1CCC[C@](F)(CO)C1 307627698 352026564 /nfs/dbraw/zinc/02/65/64/352026564.db2.gz VPTYRSWPJFRCJP-SECBINFHSA-N 0 0 186.230 0.696 20 30 ACEDRN C[C@H](c1cnn(C)c1)N(C)CC#N 307621358 352026572 /nfs/dbraw/zinc/02/65/72/352026572.db2.gz OTTHUBPGXFMHHF-MRVPVSSYSA-N 0 0 178.239 0.936 20 30 ACEDRN C=C(C)CN1CCN(CC)C(=O)C1 307623089 352026637 /nfs/dbraw/zinc/02/66/37/352026637.db2.gz QPGCNUMSCNIBTE-UHFFFAOYSA-N 0 0 182.267 0.727 20 30 ACEDRN N#CCCN1C[C@H](O)C2(CC2)C1 307624586 352026679 /nfs/dbraw/zinc/02/66/79/352026679.db2.gz RSNQTEHUYCIEAG-QMMMGPOBSA-N 0 0 166.224 0.357 20 30 ACEDRN C=C(C)CCN1C(=O)N[C@H](C)C1=O 307627806 352026704 /nfs/dbraw/zinc/02/67/04/352026704.db2.gz VVIZMOYAQSXEBH-SSDOTTSWSA-N 0 0 182.223 0.893 20 30 ACEDRN CC#CCCn1ncc(C)cc1=O 307678167 352030778 /nfs/dbraw/zinc/03/07/78/352030778.db2.gz KERATCUJPICFBB-UHFFFAOYSA-N 0 0 176.219 0.965 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)C1CC1 307625393 352026787 /nfs/dbraw/zinc/02/67/87/352026787.db2.gz PEKCQOOEFVKHKR-ZCFIWIBFSA-N 0 0 175.253 0.643 20 30 ACEDRN CC#CCCNC(=O)NCC#CC 307625222 352026890 /nfs/dbraw/zinc/02/68/90/352026890.db2.gz JFYVNNODJBOPIG-UHFFFAOYSA-N 0 0 178.235 0.722 20 30 ACEDRN C=CCNC(=O)NCC1CC1 307635239 352027225 /nfs/dbraw/zinc/02/72/25/352027225.db2.gz RCWNUNCKOYDADX-UHFFFAOYSA-N 0 0 154.213 0.882 20 30 ACEDRN N#CCN[C@H]1CCCC[C@H]1C(N)=O 307658237 352029303 /nfs/dbraw/zinc/02/93/03/352029303.db2.gz CBLHEFISLIWOIV-SFYZADRCSA-N 0 0 181.239 0.144 20 30 ACEDRN N#CCN[C@@H]1CCCC[C@@H]1C(N)=O 307658235 352029408 /nfs/dbraw/zinc/02/94/08/352029408.db2.gz CBLHEFISLIWOIV-JGVFFNPUSA-N 0 0 181.239 0.144 20 30 ACEDRN CC#CCN(C)c1ncccn1 307651953 352029443 /nfs/dbraw/zinc/02/94/43/352029443.db2.gz RYUKTFTZKNKNFP-UHFFFAOYSA-N 0 0 161.208 0.936 20 30 ACEDRN N#CCN[C@@H]1CCCC[C@H]1C(N)=O 307658233 352029530 /nfs/dbraw/zinc/02/95/30/352029530.db2.gz CBLHEFISLIWOIV-HTQZYQBOSA-N 0 0 181.239 0.144 20 30 ACEDRN C[C@@H]1OCCN(C(=O)CC#N)[C@@H]1C 307673311 352030488 /nfs/dbraw/zinc/03/04/88/352030488.db2.gz DBGRLFCQHLPPDI-SFYZADRCSA-N 0 0 182.223 0.536 20 30 ACEDRN CC#CCCN1CC[S@](=O)[C@H](C)C1 307677990 352030495 /nfs/dbraw/zinc/03/04/95/352030495.db2.gz JQBUCHZFGJJDBD-MFKMUULPSA-N 0 0 199.319 0.853 20 30 ACEDRN C[C@@]1(C#N)CCC(=O)NC1 307673298 352030653 /nfs/dbraw/zinc/03/06/53/352030653.db2.gz BBDKTWRDZSLWAA-ZETCQYMHSA-N 0 0 138.170 0.426 20 30 ACEDRN C[C@@H]1OCCN(C(=O)CC#N)[C@H]1C 307673314 352030571 /nfs/dbraw/zinc/03/05/71/352030571.db2.gz DBGRLFCQHLPPDI-YUMQZZPRSA-N 0 0 182.223 0.536 20 30 ACEDRN CC#CCCN1CC[S@](=O)[C@@H](C)C1 307677988 352030624 /nfs/dbraw/zinc/03/06/24/352030624.db2.gz JQBUCHZFGJJDBD-GWCFXTLKSA-N 0 0 199.319 0.853 20 30 ACEDRN CC#CCCN1CC[S@@](=O)[C@H](C)C1 307677991 352030674 /nfs/dbraw/zinc/03/06/74/352030674.db2.gz JQBUCHZFGJJDBD-ZWNOBZJWSA-N 0 0 199.319 0.853 20 30 ACEDRN C[C@H]1[C@@H](C)OCCN1C(=O)CC#N 307673307 352030716 /nfs/dbraw/zinc/03/07/16/352030716.db2.gz DBGRLFCQHLPPDI-JGVFFNPUSA-N 0 0 182.223 0.536 20 30 ACEDRN CC#CCNC(=O)[C@]1(C)CCOC1 307675964 352030719 /nfs/dbraw/zinc/03/07/19/352030719.db2.gz DZBWPGXYGUIDQL-SNVBAGLBSA-N 0 0 181.235 0.553 20 30 ACEDRN C=C1CCN(C(=O)[C@H](C)O)CC1 307677231 352030723 /nfs/dbraw/zinc/03/07/23/352030723.db2.gz ISYUFLSPSZDVIS-QMMMGPOBSA-N 0 0 169.224 0.546 20 30 ACEDRN CC#CCCN1CC[S@@](=O)[C@@H](C)C1 307677989 352030735 /nfs/dbraw/zinc/03/07/35/352030735.db2.gz JQBUCHZFGJJDBD-GXFFZTMASA-N 0 0 199.319 0.853 20 30 ACEDRN C=CCNC(=O)c1ccc(C#N)[nH]1 307675616 352030765 /nfs/dbraw/zinc/03/07/65/352030765.db2.gz FXNCFRHOOIHXDY-UHFFFAOYSA-N 0 0 175.191 0.802 20 30 ACEDRN CC#CCNC(=O)[C@@]1(C)CCOC1 307675963 352030781 /nfs/dbraw/zinc/03/07/81/352030781.db2.gz DZBWPGXYGUIDQL-JTQLQIEISA-N 0 0 181.235 0.553 20 30 ACEDRN CC[C@@]1(COC)O[C@H]1C#N 307679966 352031160 /nfs/dbraw/zinc/03/11/60/352031160.db2.gz SSJNSJBBOPMSHD-BQBZGAKWSA-N 0 0 141.170 0.704 20 30 ACEDRN CC[C@]1(COC)O[C@H]1C#N 307679967 352031170 /nfs/dbraw/zinc/03/11/70/352031170.db2.gz SSJNSJBBOPMSHD-NKWVEPMBSA-N 0 0 141.170 0.704 20 30 ACEDRN CC[C@@]1(COC)O[C@@H]1C#N 307679969 352031425 /nfs/dbraw/zinc/03/14/25/352031425.db2.gz SSJNSJBBOPMSHD-RQJHMYQMSA-N 0 0 141.170 0.704 20 30 ACEDRN CC[C@]1(COC)O[C@@H]1C#N 307679968 352031431 /nfs/dbraw/zinc/03/14/31/352031431.db2.gz SSJNSJBBOPMSHD-RNFRBKRXSA-N 0 0 141.170 0.704 20 30 ACEDRN CC#CCNC(=O)N[C@H]1CCSC1 307689026 352032464 /nfs/dbraw/zinc/03/24/64/352032464.db2.gz GBWGUVBGWLHKCG-QMMMGPOBSA-N 0 0 198.291 0.814 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1(O)CCC1 307687866 352032473 /nfs/dbraw/zinc/03/24/73/352032473.db2.gz DVLLYNNPIPIBQL-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN C=C(C)CNC(=O)c1csc(=O)[nH]1 307688421 352032505 /nfs/dbraw/zinc/03/25/05/352032505.db2.gz FKLWEXHHLFMXGY-UHFFFAOYSA-N 0 0 198.247 0.742 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1CCSC1 307689024 352032561 /nfs/dbraw/zinc/03/25/61/352032561.db2.gz GBWGUVBGWLHKCG-MRVPVSSYSA-N 0 0 198.291 0.814 20 30 ACEDRN CC[C@@H]1CN(CCC#N)C[C@H]1O 307703621 352033103 /nfs/dbraw/zinc/03/31/03/352033103.db2.gz RTTUIHNNEUOEFI-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1csc(=O)[nH]1 307696971 352033131 /nfs/dbraw/zinc/03/31/31/352033131.db2.gz FRFPVHSWFQOURU-RXMQYKEDSA-N 0 0 198.247 0.741 20 30 ACEDRN CC[C@H]1CN(CCC#N)C[C@@H]1O 307703620 352033289 /nfs/dbraw/zinc/03/32/89/352033289.db2.gz RTTUIHNNEUOEFI-IUCAKERBSA-N 0 0 168.240 0.603 20 30 ACEDRN CC[C@@H]1CN(CCC#N)C[C@@H]1O 307703618 352033346 /nfs/dbraw/zinc/03/33/46/352033346.db2.gz RTTUIHNNEUOEFI-BDAKNGLRSA-N 0 0 168.240 0.603 20 30 ACEDRN CC#CCNC(=O)C1CCOCC1 307701304 352033361 /nfs/dbraw/zinc/03/33/61/352033361.db2.gz RNGQWTJAUSCQOG-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN N#CCC(=O)N[C@H]1CC[C@H](F)C1 307698213 352033374 /nfs/dbraw/zinc/03/33/74/352033374.db2.gz HUEZGEYEZMMECP-BQBZGAKWSA-N 0 0 170.187 0.907 20 30 ACEDRN N#CCC(=O)N[C@@H]1CC[C@@H](F)C1 307698215 352033377 /nfs/dbraw/zinc/03/33/77/352033377.db2.gz HUEZGEYEZMMECP-RNFRBKRXSA-N 0 0 170.187 0.907 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1ccc[nH]1 307695324 352033392 /nfs/dbraw/zinc/03/33/92/352033392.db2.gz JFAIZFJCOAQCQJ-ZETCQYMHSA-N 0 0 177.207 0.904 20 30 ACEDRN C=C[C@H](C)NC(=O)c1csc(=O)[nH]1 307696972 352033403 /nfs/dbraw/zinc/03/34/03/352033403.db2.gz FRFPVHSWFQOURU-YFKPBYRVSA-N 0 0 198.247 0.741 20 30 ACEDRN CC[C@H]1CN(CCC#N)C[C@H]1O 307703619 352033420 /nfs/dbraw/zinc/03/34/20/352033420.db2.gz RTTUIHNNEUOEFI-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN CC#CCN1CC[S@](=O)CC[C@@H]1C 307706881 352033801 /nfs/dbraw/zinc/03/38/01/352033801.db2.gz GKFBLVGFBVFUTQ-GXFFZTMASA-N 0 0 199.319 0.853 20 30 ACEDRN CC#CCN1CC[S@@](=O)CC[C@@H]1C 307706880 352034027 /nfs/dbraw/zinc/03/40/27/352034027.db2.gz GKFBLVGFBVFUTQ-GWCFXTLKSA-N 0 0 199.319 0.853 20 30 ACEDRN CC#CCN1CC[S@@](=O)CC[C@H]1C 307706882 352034087 /nfs/dbraw/zinc/03/40/87/352034087.db2.gz GKFBLVGFBVFUTQ-MFKMUULPSA-N 0 0 199.319 0.853 20 30 ACEDRN C[C@H]1OCCC[C@H]1C(=O)NCC#N 307707696 352034115 /nfs/dbraw/zinc/03/41/15/352034115.db2.gz HXYOEIGGVPSJIW-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN CC#CCN1CC[S@](=O)CC[C@H]1C 307706883 352034144 /nfs/dbraw/zinc/03/41/44/352034144.db2.gz GKFBLVGFBVFUTQ-ZWNOBZJWSA-N 0 0 199.319 0.853 20 30 ACEDRN CN(CC#N)C(=O)[C@]1(C)CCOC1 307711079 352034341 /nfs/dbraw/zinc/03/43/41/352034341.db2.gz RXVJKIQKOWHZBT-SECBINFHSA-N 0 0 182.223 0.395 20 30 ACEDRN CC1(C#N)CN(C(=O)C(C)(C)O)C1 307710698 352034573 /nfs/dbraw/zinc/03/45/73/352034573.db2.gz QOSULOFQKOZGCV-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@]1(CO)CCC[C@H]1NCC#N 307712411 352034601 /nfs/dbraw/zinc/03/46/01/352034601.db2.gz WWYZWMNYVVZIGV-BDAKNGLRSA-N 0 0 168.240 0.651 20 30 ACEDRN C[C@]1(CO)CCC[C@@H]1NCC#N 307712412 352034653 /nfs/dbraw/zinc/03/46/53/352034653.db2.gz WWYZWMNYVVZIGV-DTWKUNHWSA-N 0 0 168.240 0.651 20 30 ACEDRN CN(CC#N)C(=O)[C@@]1(C)CCOC1 307711080 352034844 /nfs/dbraw/zinc/03/48/44/352034844.db2.gz RXVJKIQKOWHZBT-VIFPVBQESA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@]1(CO)CCC[C@H]1NCC#N 307712414 352034846 /nfs/dbraw/zinc/03/48/46/352034846.db2.gz WWYZWMNYVVZIGV-RKDXNWHRSA-N 0 0 168.240 0.651 20 30 ACEDRN C[C@@H]1CSC[C@H]1NC(=O)CC#N 307722417 352035080 /nfs/dbraw/zinc/03/50/80/352035080.db2.gz SFTUYDHZPMSPQT-RNFRBKRXSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@@H]1CSC[C@@H]1NC(=O)CC#N 307722418 352035310 /nfs/dbraw/zinc/03/53/10/352035310.db2.gz SFTUYDHZPMSPQT-RQJHMYQMSA-N 0 0 184.264 0.768 20 30 ACEDRN C[C@H]1CSC[C@@H]1NC(=O)CC#N 307722415 352035404 /nfs/dbraw/zinc/03/54/04/352035404.db2.gz SFTUYDHZPMSPQT-BQBZGAKWSA-N 0 0 184.264 0.768 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cn(C)nn1 307720589 352035423 /nfs/dbraw/zinc/03/54/23/352035423.db2.gz PAVOGTPWPYYWFJ-ZCFIWIBFSA-N 0 0 180.211 0.119 20 30 ACEDRN C=CCN1CCSC[C@@H]1C(N)=O 307728227 352035937 /nfs/dbraw/zinc/03/59/37/352035937.db2.gz DXXYHQQRPRWLMK-SSDOTTSWSA-N 0 0 186.280 0.075 20 30 ACEDRN CCN(C)C(=O)N1CC(C)(C#N)C1 307725618 352036014 /nfs/dbraw/zinc/03/60/14/352036014.db2.gz BCFKJIAOHBHFLR-UHFFFAOYSA-N 0 0 181.239 0.904 20 30 ACEDRN C=CCN1CCSC[C@H]1C(N)=O 307728228 352036237 /nfs/dbraw/zinc/03/62/37/352036237.db2.gz DXXYHQQRPRWLMK-ZETCQYMHSA-N 0 0 186.280 0.075 20 30 ACEDRN CN(C(=O)CC#N)[C@@H]1CCCOC1 307747990 352037549 /nfs/dbraw/zinc/03/75/49/352037549.db2.gz AUOBADQUWMKVLE-MRVPVSSYSA-N 0 0 182.223 0.537 20 30 ACEDRN N#CCN1CCOC2(CCC2)C1 307747053 352037602 /nfs/dbraw/zinc/03/76/02/352037602.db2.gz XIKAESSBYMHYFS-UHFFFAOYSA-N 0 0 166.224 0.765 20 30 ACEDRN CN(C(=O)CC#N)[C@H]1CCCOC1 307747991 352037603 /nfs/dbraw/zinc/03/76/03/352037603.db2.gz AUOBADQUWMKVLE-QMMMGPOBSA-N 0 0 182.223 0.537 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1cc[nH]n1 307750489 352037792 /nfs/dbraw/zinc/03/77/92/352037792.db2.gz KHXHANVKRYPWMN-RXMQYKEDSA-N 0 0 164.168 0.508 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1(O)CCC1 307749781 352037875 /nfs/dbraw/zinc/03/78/75/352037875.db2.gz HYRCCCJXLPMQHN-SSDOTTSWSA-N 0 0 182.223 0.320 20 30 ACEDRN C[C@@H](C#N)C(=O)Nc1cc[nH]n1 307750490 352038008 /nfs/dbraw/zinc/03/80/08/352038008.db2.gz KHXHANVKRYPWMN-YFKPBYRVSA-N 0 0 164.168 0.508 20 30 ACEDRN C=C(C)CN1CC(=O)NCC1(C)C 307750859 352038046 /nfs/dbraw/zinc/03/80/46/352038046.db2.gz LKDWCEBAZGFXQB-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN CN(C)S(=O)(=O)CC1(C#N)CC1 307749086 352038106 /nfs/dbraw/zinc/03/81/06/352038106.db2.gz FGQMJPCVOWXSMI-UHFFFAOYSA-N 0 0 188.252 0.182 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1(O)CCC1 307749782 352038267 /nfs/dbraw/zinc/03/82/67/352038267.db2.gz HYRCCCJXLPMQHN-ZETCQYMHSA-N 0 0 182.223 0.320 20 30 ACEDRN C=CCNC(=O)Nc1nc(C)no1 307749626 352038411 /nfs/dbraw/zinc/03/84/11/352038411.db2.gz HLCSRLZNEQEUDJ-UHFFFAOYSA-N 0 0 182.183 0.686 20 30 ACEDRN C=CCN1CCCS(=O)(=O)CC1 307755074 352038558 /nfs/dbraw/zinc/03/85/58/352038558.db2.gz CGLNHDMCSLFXNM-UHFFFAOYSA-N 0 0 189.280 0.293 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ccnn1C 307753796 352038713 /nfs/dbraw/zinc/03/87/13/352038713.db2.gz XCOMZWYGVWRDIK-SSDOTTSWSA-N 0 0 179.223 0.724 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ccnn1C 307753797 352038708 /nfs/dbraw/zinc/03/87/08/352038708.db2.gz XCOMZWYGVWRDIK-ZETCQYMHSA-N 0 0 179.223 0.724 20 30 ACEDRN Cc1cc[nH]c1C(=O)NCC#N 307754117 352038781 /nfs/dbraw/zinc/03/87/81/352038781.db2.gz YIGUBOFVPZMUPH-UHFFFAOYSA-N 0 0 163.180 0.577 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCOC1 307757593 352039546 /nfs/dbraw/zinc/03/95/46/352039546.db2.gz LWACXGQLBUXBFV-QMMMGPOBSA-N 0 0 167.208 0.162 20 30 ACEDRN CNc1ccc(C#N)nn1 307757048 352039949 /nfs/dbraw/zinc/03/99/49/352039949.db2.gz JTCJWTZESIXLQV-UHFFFAOYSA-N 0 0 134.142 0.390 20 30 ACEDRN C=C(C)CNS(=O)(=O)N1CCC1 307929904 352040584 /nfs/dbraw/zinc/04/05/84/352040584.db2.gz BJVQXZWTSPRNBE-UHFFFAOYSA-N 0 0 190.268 0.103 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CCC1 307955441 352040617 /nfs/dbraw/zinc/04/06/17/352040617.db2.gz RAFMRVMPMKTMFS-SECBINFHSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CCC1 307955445 352040773 /nfs/dbraw/zinc/04/07/73/352040773.db2.gz RAFMRVMPMKTMFS-VIFPVBQESA-N 0 0 169.224 0.546 20 30 ACEDRN C=CCNC(=O)N[C@H](C)COC 307948691 352040833 /nfs/dbraw/zinc/04/08/33/352040833.db2.gz ARUGLOLEOVTWNR-SSDOTTSWSA-N 0 0 172.228 0.507 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)NC1CC1 307962793 352041329 /nfs/dbraw/zinc/04/13/29/352041329.db2.gz YNOLMILUBXGJES-LURJTMIESA-N 0 0 190.268 0.147 20 30 ACEDRN C=CCNC(=O)N[C@@H](C)COC 308002101 352042140 /nfs/dbraw/zinc/04/21/40/352042140.db2.gz ARUGLOLEOVTWNR-ZETCQYMHSA-N 0 0 172.228 0.507 20 30 ACEDRN C=CCN(C)C(=O)C1CC(=O)C1 307995354 352042189 /nfs/dbraw/zinc/04/21/89/352042189.db2.gz WBPLIFBRVKOVJM-UHFFFAOYSA-N 0 0 167.208 0.610 20 30 ACEDRN N#CCCCNC(=O)N1CCC1 308084212 352042907 /nfs/dbraw/zinc/04/29/07/352042907.db2.gz MFOJWVROJSZXFS-UHFFFAOYSA-N 0 0 167.212 0.705 20 30 ACEDRN C=CCNS(=O)(=O)c1ccco1 308071353 352042970 /nfs/dbraw/zinc/04/29/70/352042970.db2.gz BMOWNKPMLXKSDQ-UHFFFAOYSA-N 0 0 187.220 0.744 20 30 ACEDRN N#CCCCC(=O)N1CC(F)C1 308092491 352043338 /nfs/dbraw/zinc/04/33/38/352043338.db2.gz VGDUVUMFDNDUIL-UHFFFAOYSA-N 0 0 170.187 0.861 20 30 ACEDRN C=CCCC(=O)N1C[C@@H](O)C[C@@H]1C 308187901 352044786 /nfs/dbraw/zinc/04/47/86/352044786.db2.gz LFLFQVKNTIPRID-IUCAKERBSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCN(C)S(=O)(=O)N1CCC1 308165454 352044880 /nfs/dbraw/zinc/04/48/80/352044880.db2.gz UONMJXXORABLMW-UHFFFAOYSA-N 0 0 190.268 0.055 20 30 ACEDRN C=CCCC(=O)N1C[C@@H](O)C[C@H]1C 308187899 352044888 /nfs/dbraw/zinc/04/48/88/352044888.db2.gz LFLFQVKNTIPRID-BDAKNGLRSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCN(C)S(=O)(=O)NC1CC1 308165486 352044995 /nfs/dbraw/zinc/04/49/95/352044995.db2.gz UOROUAGXSNQLDZ-UHFFFAOYSA-N 0 0 190.268 0.101 20 30 ACEDRN C=CCCC(=O)N1C[C@H](O)C[C@@H]1C 308187900 352045270 /nfs/dbraw/zinc/04/52/70/352045270.db2.gz LFLFQVKNTIPRID-DTWKUNHWSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCCC(=O)N1C[C@H](O)C[C@H]1C 308187902 352045436 /nfs/dbraw/zinc/04/54/36/352045436.db2.gz LFLFQVKNTIPRID-RKDXNWHRSA-N 0 0 183.251 0.934 20 30 ACEDRN CCN(CC#N)C(=O)C1(C)COC1 308221796 352046234 /nfs/dbraw/zinc/04/62/34/352046234.db2.gz LMQYKCXSQMSSIY-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN CCCC(=O)N1CC(O)(CC#N)C1 308208175 352046384 /nfs/dbraw/zinc/04/63/84/352046384.db2.gz DSDYEJPWKUKCCX-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN CCN(CC#N)C(=O)C1(O)CCC1 308248078 352046795 /nfs/dbraw/zinc/04/67/95/352046795.db2.gz YTUVQLRJTOUNJK-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN C=CCNC(=O)NCCCCOC 308259826 352047157 /nfs/dbraw/zinc/04/71/57/352047157.db2.gz LXJPZAKTGJHBSB-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C[C@H](C#N)CNC(=O)N(C)C1CC1 308270124 352047626 /nfs/dbraw/zinc/04/76/26/352047626.db2.gz RPZZRSKXYZVEHJ-SSDOTTSWSA-N 0 0 181.239 0.950 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N(C)C1CC1 308270127 352047720 /nfs/dbraw/zinc/04/77/20/352047720.db2.gz RPZZRSKXYZVEHJ-ZETCQYMHSA-N 0 0 181.239 0.950 20 30 ACEDRN C=CCN(C)C(=O)c1c[nH]c(C)n1 308272387 352047722 /nfs/dbraw/zinc/04/77/22/352047722.db2.gz SRWLQNBMDQDMLR-UHFFFAOYSA-N 0 0 179.223 0.976 20 30 ACEDRN C=CCNC(=O)[C@@H](C)NC(=O)CC 308314074 352048512 /nfs/dbraw/zinc/04/85/12/352048512.db2.gz UEGYLUQGOUTYSX-SSDOTTSWSA-N 0 0 184.239 0.203 20 30 ACEDRN C=CCNC(=O)[C@H](C)NC(=O)CC 308314076 352048606 /nfs/dbraw/zinc/04/86/06/352048606.db2.gz UEGYLUQGOUTYSX-ZETCQYMHSA-N 0 0 184.239 0.203 20 30 ACEDRN CCOCC(=O)N1CC(C)(C#N)C1 308315761 352048781 /nfs/dbraw/zinc/04/87/81/352048781.db2.gz WSFCUVSSUOFBMZ-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C[C@H](OCC1CC1)C(=O)NCC#N 308344181 352049065 /nfs/dbraw/zinc/04/90/65/352049065.db2.gz TXRNOQOGCYUUHR-ZETCQYMHSA-N 0 0 182.223 0.441 20 30 ACEDRN C[C@@H](OCC1CC1)C(=O)NCC#N 308344178 352049086 /nfs/dbraw/zinc/04/90/86/352049086.db2.gz TXRNOQOGCYUUHR-SSDOTTSWSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCn1nnnc1SCCC#N 308343412 352049493 /nfs/dbraw/zinc/04/94/93/352049493.db2.gz SLCUGLGTVFXRCE-UHFFFAOYSA-N 0 0 195.251 0.865 20 30 ACEDRN C=CCN1C(=O)N[C@H](CCC)C1=O 308367175 352050022 /nfs/dbraw/zinc/05/00/22/352050022.db2.gz OPZJKBQCHGPCBG-SSDOTTSWSA-N 0 0 182.223 0.893 20 30 ACEDRN C=CCN1C(=O)N[C@@H](CCC)C1=O 308367177 352050138 /nfs/dbraw/zinc/05/01/38/352050138.db2.gz OPZJKBQCHGPCBG-ZETCQYMHSA-N 0 0 182.223 0.893 20 30 ACEDRN CN(CCC#N)C(=O)C1CC(=O)C1 308444649 352050863 /nfs/dbraw/zinc/05/08/63/352050863.db2.gz ATWYETMJZPNUTG-UHFFFAOYSA-N 0 0 180.207 0.338 20 30 ACEDRN C=CCN(C)C(=O)c1cnn(C)c1 308404987 352050990 /nfs/dbraw/zinc/05/09/90/352050990.db2.gz JEDYBOSSGNSYPN-UHFFFAOYSA-N 0 0 179.223 0.678 20 30 ACEDRN N#CCCCNC(=O)N1CC(F)C1 308420086 352051066 /nfs/dbraw/zinc/05/10/66/352051066.db2.gz SKGZGZJWLJFNQU-UHFFFAOYSA-N 0 0 185.202 0.653 20 30 ACEDRN N#CCN(C(=O)CO)C1CCCC1 308423042 352051125 /nfs/dbraw/zinc/05/11/25/352051125.db2.gz USDMTBDTUAJHCT-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN C=CCNC(=O)c1cc(CC)n[nH]1 308464176 352051566 /nfs/dbraw/zinc/05/15/66/352051566.db2.gz IKRQLPMBBJUBKP-UHFFFAOYSA-N 0 0 179.223 0.888 20 30 ACEDRN CN(CCC#N)C(=O)C1(C)COC1 308447405 352051831 /nfs/dbraw/zinc/05/18/31/352051831.db2.gz BZCBZDGLPPBDEU-UHFFFAOYSA-N 0 0 182.223 0.395 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H](C)COC 308501234 352052334 /nfs/dbraw/zinc/05/23/34/352052334.db2.gz WYVLEJCUMPKXDB-YUMQZZPRSA-N 0 0 186.255 0.895 20 30 ACEDRN CC#CCNC(=O)N[C@@H](C)COC 308504957 352052390 /nfs/dbraw/zinc/05/23/90/352052390.db2.gz YTTADRHWGSAMQM-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@@H](C)COC 308501233 352052429 /nfs/dbraw/zinc/05/24/29/352052429.db2.gz WYVLEJCUMPKXDB-SFYZADRCSA-N 0 0 186.255 0.895 20 30 ACEDRN C=C(CC)CNC(=O)N1CCOCC1 313529330 352054871 /nfs/dbraw/zinc/05/48/71/352054871.db2.gz CEGVLGQCGUXRNR-UHFFFAOYSA-N 0 0 198.266 0.994 20 30 ACEDRN CNC(=O)CN(C)[C@@H]1CC[C@H](C#N)C1 334153587 352056394 /nfs/dbraw/zinc/05/63/94/352056394.db2.gz OVOPLENGIOQWLN-DTWKUNHWSA-N 0 0 195.266 0.356 20 30 ACEDRN CC#CCN(C)C(=O)c1cncnc1 334145113 352056406 /nfs/dbraw/zinc/05/64/06/352056406.db2.gz WWGIFWVSBVRHKJ-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)CC1(O)CCC1 334145773 352056872 /nfs/dbraw/zinc/05/68/72/352056872.db2.gz ZSIBDMKGGVZTQW-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CCc1ocnc1C(=O)N[C@@H](C)C#N 334145246 352056923 /nfs/dbraw/zinc/05/69/23/352056923.db2.gz XKTLTKZKMUQCRL-LURJTMIESA-N 0 0 193.206 0.879 20 30 ACEDRN CNC(=O)CN(C)[C@@H]1CC[C@@H](C#N)C1 334153589 352056941 /nfs/dbraw/zinc/05/69/41/352056941.db2.gz OVOPLENGIOQWLN-RKDXNWHRSA-N 0 0 195.266 0.356 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CC1(O)CCC1 334145772 352056980 /nfs/dbraw/zinc/05/69/80/352056980.db2.gz ZSIBDMKGGVZTQW-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN CNC(=O)CN(C)[C@H]1CC[C@H](C#N)C1 334153588 352056987 /nfs/dbraw/zinc/05/69/87/352056987.db2.gz OVOPLENGIOQWLN-IUCAKERBSA-N 0 0 195.266 0.356 20 30 ACEDRN CCc1ocnc1C(=O)N[C@H](C)C#N 334145247 352057095 /nfs/dbraw/zinc/05/70/95/352057095.db2.gz XKTLTKZKMUQCRL-ZCFIWIBFSA-N 0 0 193.206 0.879 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC(=O)[C@@H](C)C1 334186578 352057457 /nfs/dbraw/zinc/05/74/57/352057457.db2.gz GLNGYUCHTUGTOF-YUMQZZPRSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H]1CN(C(=O)[C@H](C)C#N)CCC1=O 334186576 352057535 /nfs/dbraw/zinc/05/75/35/352057535.db2.gz GLNGYUCHTUGTOF-SFYZADRCSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC(=O)[C@H](C)C1 334186570 352057625 /nfs/dbraw/zinc/05/76/25/352057625.db2.gz GLNGYUCHTUGTOF-HTQZYQBOSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC(=O)[C@H](C)C1 334186575 352057801 /nfs/dbraw/zinc/05/78/01/352057801.db2.gz GLNGYUCHTUGTOF-JGVFFNPUSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@@H](O)C(=O)N(CC#N)C1CCCC1 334189707 352058448 /nfs/dbraw/zinc/05/84/48/352058448.db2.gz IZACBQDYBPXISP-MRVPVSSYSA-N 0 0 196.250 0.662 20 30 ACEDRN CCN(CC#N)C(=O)c1cc(C)n[nH]1 334217490 352058637 /nfs/dbraw/zinc/05/86/37/352058637.db2.gz HFZJJDWJADWMFG-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN C[C@@H]1CCCN(C(=O)CC#N)[C@H]1CO 334217956 352058771 /nfs/dbraw/zinc/05/87/71/352058771.db2.gz XMMBLSJLIVQRAV-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H]1CCCN(C(=O)CC#N)[C@@H]1CO 334217965 352058805 /nfs/dbraw/zinc/05/88/05/352058805.db2.gz XMMBLSJLIVQRAV-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H]1CCCN(C(=O)CC#N)[C@@H]1CO 334217960 352058953 /nfs/dbraw/zinc/05/89/53/352058953.db2.gz XMMBLSJLIVQRAV-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C(C)CN(C)C(=O)c1cnnn1C 334241914 352059629 /nfs/dbraw/zinc/05/96/29/352059629.db2.gz NYNTUIHEUMCTOX-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN C[C@@H]1C(=O)NCCN1CC1(C#N)CC1 334256216 352060562 /nfs/dbraw/zinc/06/05/62/352060562.db2.gz MFDWKLHYYSVMSZ-MRVPVSSYSA-N 0 0 193.250 0.110 20 30 ACEDRN CC(C)C(=O)Nc1ccncc1C#N 334247693 352060584 /nfs/dbraw/zinc/06/05/84/352060584.db2.gz WGIFRBTUFLJZHD-UHFFFAOYSA-N 0 0 189.218 0.970 20 30 ACEDRN C=C1CCN(Cc2cn(C)nn2)CC1 334249358 352060786 /nfs/dbraw/zinc/06/07/86/352060786.db2.gz YZWWGDPJQKMOFQ-UHFFFAOYSA-N 0 0 192.266 0.967 20 30 ACEDRN C=CCNC(=O)c1c[nH]cc(C)c1=O 334279538 352062238 /nfs/dbraw/zinc/06/22/38/352062238.db2.gz QGZKFSPIZGOCSX-UHFFFAOYSA-N 0 0 192.218 0.599 20 30 ACEDRN C=CCN(C)C(=O)c1c[nH]cn1 334308304 352062608 /nfs/dbraw/zinc/06/26/08/352062608.db2.gz IKYWIVIJYDEQQD-UHFFFAOYSA-N 0 0 165.196 0.668 20 30 ACEDRN C=CCN1C(=O)N[C@](C)(C2CC2)C1=O 334285090 352062755 /nfs/dbraw/zinc/06/27/55/352062755.db2.gz BQHNDEOJTUYCQP-SNVBAGLBSA-N 0 0 194.234 0.893 20 30 ACEDRN C=CCN1C(=O)N[C@@](C)(C2CC2)C1=O 334285088 352062765 /nfs/dbraw/zinc/06/27/65/352062765.db2.gz BQHNDEOJTUYCQP-JTQLQIEISA-N 0 0 194.234 0.893 20 30 ACEDRN C[C@H]1NC(=O)N(CC(C)(C)C#N)C1=O 334298815 352062956 /nfs/dbraw/zinc/06/29/56/352062956.db2.gz OTOQBNJLIOLODW-ZCFIWIBFSA-N 0 0 195.222 0.476 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1COCCN1C 334289521 352063023 /nfs/dbraw/zinc/06/30/23/352063023.db2.gz JZKHISSSXFTFKK-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=C(C)CN1CCN(C)C(=O)C1 334308149 352063110 /nfs/dbraw/zinc/06/31/10/352063110.db2.gz KCRDZRSDFXNQOE-UHFFFAOYSA-N 0 0 168.240 0.337 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@]1(C)CCCOC1 334311746 352063614 /nfs/dbraw/zinc/06/36/14/352063614.db2.gz GXNFBDGNDQDKPG-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@]1(C)CCCOC1 334311748 352063672 /nfs/dbraw/zinc/06/36/72/352063672.db2.gz GXNFBDGNDQDKPG-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1(O)CCCC1 334308872 352063776 /nfs/dbraw/zinc/06/37/76/352063776.db2.gz IYNSMNHRJFVYGX-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN C=CCN(C)C(=O)c1ccon1 334312920 352063788 /nfs/dbraw/zinc/06/37/88/352063788.db2.gz MSFYMQVZHDOSCF-UHFFFAOYSA-N 0 0 166.180 0.933 20 30 ACEDRN CN(CC1(C#N)CC1)[C@H]1CCNC1=O 334309095 352063866 /nfs/dbraw/zinc/06/38/66/352063866.db2.gz IJDYILWKHAGZGB-QMMMGPOBSA-N 0 0 193.250 0.110 20 30 ACEDRN C=CCN(C)C(=O)c1cc[nH]n1 334314066 352063924 /nfs/dbraw/zinc/06/39/24/352063924.db2.gz OMPPWSUKXGCGLI-UHFFFAOYSA-N 0 0 165.196 0.668 20 30 ACEDRN CN(CC1(C#N)CC1)[C@@H]1CCNC1=O 334309094 352063953 /nfs/dbraw/zinc/06/39/53/352063953.db2.gz IJDYILWKHAGZGB-MRVPVSSYSA-N 0 0 193.250 0.110 20 30 ACEDRN N#CCCCC(=O)N1CCC(=O)CC1 334310268 352064018 /nfs/dbraw/zinc/06/40/18/352064018.db2.gz OPTVTZIATMLFMF-UHFFFAOYSA-N 0 0 194.234 0.872 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@]1(C)CCCOC1 334311743 352064363 /nfs/dbraw/zinc/06/43/63/352064363.db2.gz GXNFBDGNDQDKPG-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](O)C(=O)NC1(C#N)CCCCC1 334318040 352064376 /nfs/dbraw/zinc/06/43/76/352064376.db2.gz VSODHPODQIZRTN-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)C1CC(=O)C1 334337780 352065362 /nfs/dbraw/zinc/06/53/62/352065362.db2.gz WPPRBUHFVSZMDC-SECBINFHSA-N 0 0 194.234 0.630 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1cccn1C 334336444 352065248 /nfs/dbraw/zinc/06/52/48/352065248.db2.gz STCFYOKCVVDGMZ-QMMMGPOBSA-N 0 0 191.234 0.915 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)C1CC(=O)C1 334337781 352065275 /nfs/dbraw/zinc/06/52/75/352065275.db2.gz WPPRBUHFVSZMDC-VIFPVBQESA-N 0 0 194.234 0.630 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1cccn1C 334336443 352065308 /nfs/dbraw/zinc/06/53/08/352065308.db2.gz STCFYOKCVVDGMZ-MRVPVSSYSA-N 0 0 191.234 0.915 20 30 ACEDRN CC#CCN1CCN(C(C)C)C(=O)C1 334347767 352065389 /nfs/dbraw/zinc/06/53/89/352065389.db2.gz XWJLBHRREKELAG-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CC1(C)C[C@@H]1C(=O)N(CC#N)CC#N 334348404 352065447 /nfs/dbraw/zinc/06/54/47/352065447.db2.gz YTBJFIJIMUFXQH-MRVPVSSYSA-N 0 0 191.234 0.908 20 30 ACEDRN Cc1cnn(CC(=O)N[C@H](C)C#N)c1 334358467 352065902 /nfs/dbraw/zinc/06/59/02/352065902.db2.gz SRLQRUWHOJJARV-MRVPVSSYSA-N 0 0 192.222 0.220 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCOCC12CC2 334355617 352065983 /nfs/dbraw/zinc/06/59/83/352065983.db2.gz KWPBKWZOTDBZCZ-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCOCC12CC2 334355619 352066051 /nfs/dbraw/zinc/06/60/51/352066051.db2.gz KWPBKWZOTDBZCZ-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN Cc1ncc(C(=O)N[C@@H](C)CC#N)[nH]1 334368399 352066053 /nfs/dbraw/zinc/06/60/53/352066053.db2.gz SJIAVRXVFXXHPV-LURJTMIESA-N 0 0 192.222 0.750 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CCO[C@@H](C)C1 334369871 352066066 /nfs/dbraw/zinc/06/60/66/352066066.db2.gz NXPZTACIMQINIF-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN N#CCNC(=O)C[C@H]1CCCC[C@@H]1O 334367732 352066089 /nfs/dbraw/zinc/06/60/89/352066089.db2.gz RKOWWFLTIKRGSA-BDAKNGLRSA-N 0 0 196.250 0.567 20 30 ACEDRN Cc1nc(C(=O)N[C@@H](C)C#N)c(C)o1 334353147 352066187 /nfs/dbraw/zinc/06/61/87/352066187.db2.gz HYXWEBVWJIWBLX-YFKPBYRVSA-N 0 0 193.206 0.933 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCCO2)CCC1 334369325 352066192 /nfs/dbraw/zinc/06/61/92/352066192.db2.gz UIROGKGVTUUTBF-MRVPVSSYSA-N 0 0 194.234 0.728 20 30 ACEDRN Cc1ncc(C(=O)N[C@H](C)CC#N)[nH]1 334368401 352066199 /nfs/dbraw/zinc/06/61/99/352066199.db2.gz SJIAVRXVFXXHPV-ZCFIWIBFSA-N 0 0 192.222 0.750 20 30 ACEDRN CCn1cc(C(=O)N[C@@H](C)C#N)cn1 334364363 352066316 /nfs/dbraw/zinc/06/63/16/352066316.db2.gz GJYJIXCMHJFSRH-ZETCQYMHSA-N 0 0 192.222 0.545 20 30 ACEDRN CC[C@]1(C)CN(C(=O)CC#N)CCO1 334378523 352066767 /nfs/dbraw/zinc/06/67/67/352066767.db2.gz HGQYLANWNVBDLC-SNVBAGLBSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCO[C@H](C)C1 334369873 352066792 /nfs/dbraw/zinc/06/67/92/352066792.db2.gz NXPZTACIMQINIF-DTWKUNHWSA-N 0 0 198.266 0.991 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1CCC[N@@H+]1C 334377347 352066888 /nfs/dbraw/zinc/06/68/88/352066888.db2.gz WNLZDCFZROAJAE-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1COCCN1C 334382580 352067159 /nfs/dbraw/zinc/06/71/59/352067159.db2.gz GQCFQUGHXWBXSE-RKDXNWHRSA-N 0 0 198.266 0.008 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1COCCN1C 334382578 352067187 /nfs/dbraw/zinc/06/71/87/352067187.db2.gz GQCFQUGHXWBXSE-IUCAKERBSA-N 0 0 198.266 0.008 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1CCC[N@@H+]1C 334377350 352067205 /nfs/dbraw/zinc/06/72/05/352067205.db2.gz WNLZDCFZROAJAE-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1(C#N)CCC1 334378525 352067220 /nfs/dbraw/zinc/06/72/20/352067220.db2.gz HGUDOYACORPCRZ-MRVPVSSYSA-N 0 0 191.234 0.956 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1COCCN1C 334382576 352067278 /nfs/dbraw/zinc/06/72/78/352067278.db2.gz GQCFQUGHXWBXSE-BDAKNGLRSA-N 0 0 198.266 0.008 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)C1(C)COC1 334380117 352067324 /nfs/dbraw/zinc/06/73/24/352067324.db2.gz IIBPPIYACMFXRV-QMMMGPOBSA-N 0 0 196.250 0.687 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1COCCN1C 334382577 352067339 /nfs/dbraw/zinc/06/73/39/352067339.db2.gz GQCFQUGHXWBXSE-DTWKUNHWSA-N 0 0 198.266 0.008 20 30 ACEDRN CC(C)(C#N)CNC(=O)N1CC(F)C1 334374863 352067342 /nfs/dbraw/zinc/06/73/42/352067342.db2.gz UQCHZBZRRNNXIL-UHFFFAOYSA-N 0 0 199.229 0.899 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1(C#N)CCC1 334378528 352067380 /nfs/dbraw/zinc/06/73/80/352067380.db2.gz HGUDOYACORPCRZ-QMMMGPOBSA-N 0 0 191.234 0.956 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCO[C@@H](C)C1 334369875 352067434 /nfs/dbraw/zinc/06/74/34/352067434.db2.gz NXPZTACIMQINIF-IUCAKERBSA-N 0 0 198.266 0.991 20 30 ACEDRN C=C[C@@H](C)NC(=O)N1CCO[C@H](C)C1 334369877 352067452 /nfs/dbraw/zinc/06/74/52/352067452.db2.gz NXPZTACIMQINIF-RKDXNWHRSA-N 0 0 198.266 0.991 20 30 ACEDRN N#CC1(C(=O)N2CCCOC2)CCC1 334392320 352067877 /nfs/dbraw/zinc/06/78/77/352067877.db2.gz XKAGVFGZSFPFHH-UHFFFAOYSA-N 0 0 194.234 0.887 20 30 ACEDRN N#CCN(C(=O)c1cn[nH]c1)C1CC1 334403253 352067924 /nfs/dbraw/zinc/06/79/24/352067924.db2.gz IDTLAPAJUQZYAT-UHFFFAOYSA-N 0 0 190.206 0.538 20 30 ACEDRN Cc1ncc(C(=O)NC[C@H](C)C#N)[nH]1 334398754 352068206 /nfs/dbraw/zinc/06/82/06/352068206.db2.gz MDNFMMDACRFUMK-ZCFIWIBFSA-N 0 0 192.222 0.608 20 30 ACEDRN Cc1ncc(C(=O)NC[C@@H](C)C#N)[nH]1 334398751 352068501 /nfs/dbraw/zinc/06/85/01/352068501.db2.gz MDNFMMDACRFUMK-LURJTMIESA-N 0 0 192.222 0.608 20 30 ACEDRN CCOC1CN(C(=O)[C@@H](C)C#N)C1 334413369 352068374 /nfs/dbraw/zinc/06/83/74/352068374.db2.gz MJOQXUMQUSUKJI-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN CCOC1CN(C(=O)[C@H](C)C#N)C1 334413368 352068446 /nfs/dbraw/zinc/06/84/46/352068446.db2.gz MJOQXUMQUSUKJI-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN CC[C@@H]1CCN1C(=O)CC#N 334398845 352068539 /nfs/dbraw/zinc/06/85/39/352068539.db2.gz DJTIRLHRGIITGW-SSDOTTSWSA-N 0 0 152.197 0.911 20 30 ACEDRN CC[C@H]1CCN1C(=O)CC#N 334398851 352068634 /nfs/dbraw/zinc/06/86/34/352068634.db2.gz DJTIRLHRGIITGW-ZETCQYMHSA-N 0 0 152.197 0.911 20 30 ACEDRN Cc1cnn(CC(=O)N(C)CC#N)c1 334424028 352069216 /nfs/dbraw/zinc/06/92/16/352069216.db2.gz VZCUBTLJTXWREZ-UHFFFAOYSA-N 0 0 192.222 0.174 20 30 ACEDRN CC#CCn1nnc2ccccc2c1=O 334446048 352069643 /nfs/dbraw/zinc/06/96/43/352069643.db2.gz JXARAJBGRNLSKB-UHFFFAOYSA-N 0 0 199.213 0.815 20 30 ACEDRN Cc1ccc(C(=O)N[C@H](C)C#N)n1C 334443808 352070207 /nfs/dbraw/zinc/07/02/07/352070207.db2.gz MLRKXNQBNXYEBG-SSDOTTSWSA-N 0 0 191.234 0.975 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCC(=O)CC1 334440848 352070244 /nfs/dbraw/zinc/07/02/44/352070244.db2.gz YGIUFRCHMDHYND-UHFFFAOYSA-N 0 0 194.234 0.728 20 30 ACEDRN CC#CCN(C)C(=O)c1cnccn1 334449906 352070664 /nfs/dbraw/zinc/07/06/64/352070664.db2.gz SNVJEXIPCLHMLV-UHFFFAOYSA-N 0 0 189.218 0.572 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)[C@@H]1C 334456232 352071017 /nfs/dbraw/zinc/07/10/17/352071017.db2.gz GZQKGEALIKSWIR-NKWVEPMBSA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@@H]1CCC[C@](C#N)(NC(=O)CO)C1 334457216 352071057 /nfs/dbraw/zinc/07/10/57/352071057.db2.gz IGILIHSTCOJTAU-SCZZXKLOSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H]1[C@H](C)CN1C(=O)CC#N 334456235 352071100 /nfs/dbraw/zinc/07/11/00/352071100.db2.gz GZQKGEALIKSWIR-RQJHMYQMSA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@@H]1CN(C(=O)CC#N)[C@@H]1C 334456234 352071162 /nfs/dbraw/zinc/07/11/62/352071162.db2.gz GZQKGEALIKSWIR-RNFRBKRXSA-N 0 0 152.197 0.767 20 30 ACEDRN C[C@H]1CCC[C@@](C#N)(NC(=O)CO)C1 334457217 352071215 /nfs/dbraw/zinc/07/12/15/352071215.db2.gz IGILIHSTCOJTAU-WCBMZHEXSA-N 0 0 196.250 0.567 20 30 ACEDRN CO[C@@H]1CCC[C@@H](C(=O)NCC#N)C1 334469187 352071673 /nfs/dbraw/zinc/07/16/73/352071673.db2.gz ZBBJYFWCBZEAJV-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN CO[C@H]1CCC[C@@H](C(=O)NCC#N)C1 334469183 352071800 /nfs/dbraw/zinc/07/18/00/352071800.db2.gz ZBBJYFWCBZEAJV-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN CC1(C)CNC(=O)CN1CCCC#N 334470976 352071935 /nfs/dbraw/zinc/07/19/35/352071935.db2.gz GKQIIEPPZLSMFK-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CC#CCNC(=O)c1cnn(C)c1C 334462882 352072091 /nfs/dbraw/zinc/07/20/91/352072091.db2.gz QWMBRYKFQXVCFB-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CCC[C@]1(C)NC(=O)N(CC#N)C1=O 334470515 352072213 /nfs/dbraw/zinc/07/22/13/352072213.db2.gz FUYCSYYEFWWTHV-VIFPVBQESA-N 0 0 195.222 0.621 20 30 ACEDRN CCC[C@@]1(C)NC(=O)N(CC#N)C1=O 334470514 352072346 /nfs/dbraw/zinc/07/23/46/352072346.db2.gz FUYCSYYEFWWTHV-SECBINFHSA-N 0 0 195.222 0.621 20 30 ACEDRN Cc1ocnc1C(=O)NC[C@H](C)C#N 334483591 352072536 /nfs/dbraw/zinc/07/25/36/352072536.db2.gz ZFBZAVHHUYEIIA-ZCFIWIBFSA-N 0 0 193.206 0.873 20 30 ACEDRN CC#CCNC(=O)N1CCO[C@@H](C)C1 334504685 352072654 /nfs/dbraw/zinc/07/26/54/352072654.db2.gz FQZUPHCAZREUSJ-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN Cc1ocnc1C(=O)NC[C@@H](C)C#N 334483590 352072671 /nfs/dbraw/zinc/07/26/71/352072671.db2.gz ZFBZAVHHUYEIIA-LURJTMIESA-N 0 0 193.206 0.873 20 30 ACEDRN C=CC1CCN(C(=O)C(=O)NC)CC1 334479460 352072720 /nfs/dbraw/zinc/07/27/20/352072720.db2.gz SWXRUQBZVDLHFK-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCOC[C@@H]1C 334500882 352072976 /nfs/dbraw/zinc/07/29/76/352072976.db2.gz XLOWBCFXRNKJCG-IUCAKERBSA-N 0 0 198.266 0.991 20 30 ACEDRN CC(C)[C@@H](O)C(=O)NC1(C#N)CCC1 334477684 352073021 /nfs/dbraw/zinc/07/30/21/352073021.db2.gz POPUCBMATVUGDN-MRVPVSSYSA-N 0 0 196.250 0.566 20 30 ACEDRN C=C(C)CN(C)S(=O)(=O)C1CC1 334516538 352074297 /nfs/dbraw/zinc/07/42/97/352074297.db2.gz IWDDYMYTMZJDDP-UHFFFAOYSA-N 0 0 189.280 0.987 20 30 ACEDRN CC(C)(O)CNC(=O)C1(C#N)CCC1 334490151 352073252 /nfs/dbraw/zinc/07/32/52/352073252.db2.gz MIFSEUDXETXMFR-UHFFFAOYSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C(C)CN(C)c1nccn(C)c1=O 334480327 352073296 /nfs/dbraw/zinc/07/32/96/352073296.db2.gz UYKUJFDBFNSNFP-UHFFFAOYSA-N 0 0 193.250 0.793 20 30 ACEDRN CC#CCNC(=O)N1CCO[C@H](C)C1 334504684 352073299 /nfs/dbraw/zinc/07/32/99/352073299.db2.gz FQZUPHCAZREUSJ-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN CC(=O)CCC(=O)N1CC(C)(C#N)C1 334528248 352073993 /nfs/dbraw/zinc/07/39/93/352073993.db2.gz QEDCUWABZUSAIY-UHFFFAOYSA-N 0 0 194.234 0.728 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)OC 334522356 352074080 /nfs/dbraw/zinc/07/40/80/352074080.db2.gz SHSJERVCSOUTOQ-RQJHMYQMSA-N 0 0 156.181 0.751 20 30 ACEDRN CC#CCNC(=O)N1CCOC[C@@H]1C 334506490 352074088 /nfs/dbraw/zinc/07/40/88/352074088.db2.gz XRWHGFUEPIMDMZ-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C[C@H]1COC(C)(C)CN1C(=O)CC#N 334552140 352074494 /nfs/dbraw/zinc/07/44/94/352074494.db2.gz NWSLXCDOKSBGQS-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN C[C@H](C#N)C(=O)N(C1CC1)C1COC1 334533754 352074838 /nfs/dbraw/zinc/07/48/38/352074838.db2.gz CNTCWSQDLZGPNQ-SSDOTTSWSA-N 0 0 194.234 0.536 20 30 ACEDRN N#CC1(NC(=O)c2cnc[nH]2)CCC1 334588857 352075527 /nfs/dbraw/zinc/07/55/27/352075527.db2.gz BIJJSPHBBRGWMI-UHFFFAOYSA-N 0 0 190.206 0.586 20 30 ACEDRN CCc1nc(C(=O)N[C@@H](C)C#N)co1 334587936 352075646 /nfs/dbraw/zinc/07/56/46/352075646.db2.gz ATFWIXVYHCIHOV-LURJTMIESA-N 0 0 193.206 0.879 20 30 ACEDRN C=CCNC(=O)[C@]1(C)CCCNC1=O 334591423 352075759 /nfs/dbraw/zinc/07/57/59/352075759.db2.gz TUDNJWJVBFZVHS-JTQLQIEISA-N 0 0 196.250 0.205 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1(O)CCCCC1 334569423 352075803 /nfs/dbraw/zinc/07/58/03/352075803.db2.gz PGPWIOLMXFTNEP-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN C=C(C)CN1C[C@H](C)CS1(=O)=O 334583986 352075846 /nfs/dbraw/zinc/07/58/46/352075846.db2.gz WJUZWQXPLDPJIX-QMMMGPOBSA-N 0 0 189.280 0.844 20 30 ACEDRN CCc1nc(C(=O)N[C@H](C)C#N)co1 334587937 352076032 /nfs/dbraw/zinc/07/60/32/352076032.db2.gz ATFWIXVYHCIHOV-ZCFIWIBFSA-N 0 0 193.206 0.879 20 30 ACEDRN C=C(C)CN1C[C@@H](C)CS1(=O)=O 334583985 352076068 /nfs/dbraw/zinc/07/60/68/352076068.db2.gz WJUZWQXPLDPJIX-MRVPVSSYSA-N 0 0 189.280 0.844 20 30 ACEDRN N#C[C@@]1(NC(=O)CC2CC2)CCOC1 334595731 352076225 /nfs/dbraw/zinc/07/62/25/352076225.db2.gz NFRITCNBIXXXLP-JTQLQIEISA-N 0 0 194.234 0.585 20 30 ACEDRN CCNC(=O)NCC1(C#N)CCC1 334603694 352076443 /nfs/dbraw/zinc/07/64/43/352076443.db2.gz NERCJFNKKUIROW-UHFFFAOYSA-N 0 0 181.239 0.999 20 30 ACEDRN N#C[C@]1(NC(=O)CC2CC2)CCOC1 334595732 352076586 /nfs/dbraw/zinc/07/65/86/352076586.db2.gz NFRITCNBIXXXLP-SNVBAGLBSA-N 0 0 194.234 0.585 20 30 ACEDRN CC(C)(C#N)C(=O)NCC1(O)CCC1 334593606 352076638 /nfs/dbraw/zinc/07/66/38/352076638.db2.gz ZUGIDRCCFHJXGF-UHFFFAOYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC1(C#N)CN(C(=O)C2(O)CCC2)C1 334615988 352076683 /nfs/dbraw/zinc/07/66/83/352076683.db2.gz OCNLNNODZBTEFK-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@H]1CNC(=O)C1 334645014 352077199 /nfs/dbraw/zinc/07/71/99/352077199.db2.gz AZKLJULNMVUONB-SSDOTTSWSA-N 0 0 196.250 0.203 20 30 ACEDRN CC[C@H](OC)C(=O)N1CC(C)(C#N)C1 334640004 352077217 /nfs/dbraw/zinc/07/72/17/352077217.db2.gz YVLVRCDLMVHVRC-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@@H]1CNC(=O)C1 334645016 352077230 /nfs/dbraw/zinc/07/72/30/352077230.db2.gz AZKLJULNMVUONB-ZETCQYMHSA-N 0 0 196.250 0.203 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)NCC 334634424 352077335 /nfs/dbraw/zinc/07/73/35/352077335.db2.gz ORAPDTVYFGPLEK-SFYZADRCSA-N 0 0 184.239 0.649 20 30 ACEDRN C[C@@H](O)C(=O)NC1(C#N)CCCCC1 334631275 352077379 /nfs/dbraw/zinc/07/73/79/352077379.db2.gz VSODHPODQIZRTN-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN CC1(C#N)CN(C(=O)c2c[nH]cn2)C1 334639801 352077440 /nfs/dbraw/zinc/07/74/40/352077440.db2.gz MTIIFPCETHUKEM-UHFFFAOYSA-N 0 0 190.206 0.395 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)N(C)CC 334626621 352077494 /nfs/dbraw/zinc/07/74/94/352077494.db2.gz HATXFUPVBMRIAJ-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN CC[C@@H](OC)C(=O)N1CC(C)(C#N)C1 334640003 352077518 /nfs/dbraw/zinc/07/75/18/352077518.db2.gz YVLVRCDLMVHVRC-MRVPVSSYSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)N1CCC1 334634270 352077532 /nfs/dbraw/zinc/07/75/32/352077532.db2.gz CLDFRJYTUQYQAM-BDAKNGLRSA-N 0 0 196.250 0.745 20 30 ACEDRN CC[C@@H](C)C(=O)N1CC(O)(CC#N)C1 334664136 352078117 /nfs/dbraw/zinc/07/81/17/352078117.db2.gz VXMANBPXDIPEET-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@H](C)C(=O)N1CC(O)(CC#N)C1 334664137 352078344 /nfs/dbraw/zinc/07/83/44/352078344.db2.gz VXMANBPXDIPEET-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CCN(C(=O)[C@@H](C)C#N)C1COC1 334676644 352078904 /nfs/dbraw/zinc/07/89/04/352078904.db2.gz WGAYTWLEPGNHFY-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN C=C1CCN(CC(=O)NCC#N)CC1 334674278 352079068 /nfs/dbraw/zinc/07/90/68/352079068.db2.gz JWVVDDWGEGBLBE-UHFFFAOYSA-N 0 0 193.250 0.278 20 30 ACEDRN CC(C)(O)[C@@H]1CCCN1C(=O)CC#N 334681529 352079190 /nfs/dbraw/zinc/07/91/90/352079190.db2.gz ALCGOGVCXOYECP-QMMMGPOBSA-N 0 0 196.250 0.662 20 30 ACEDRN CC(C)(O)[C@H]1CCCN1C(=O)CC#N 334681526 352079284 /nfs/dbraw/zinc/07/92/84/352079284.db2.gz ALCGOGVCXOYECP-MRVPVSSYSA-N 0 0 196.250 0.662 20 30 ACEDRN C=CCNC(=O)N1CCC[C@H](OC)C1 334732915 352080492 /nfs/dbraw/zinc/08/04/92/352080492.db2.gz DRVIAELMROVSDD-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN N#CC1(NC(=O)c2ccn[nH]2)CCC1 334736093 352080553 /nfs/dbraw/zinc/08/05/53/352080553.db2.gz MKUPKCHFBPNIRM-UHFFFAOYSA-N 0 0 190.206 0.586 20 30 ACEDRN N#CCN(C(=O)[C@@H]1CCOC1)C1CC1 334733968 352080559 /nfs/dbraw/zinc/08/05/59/352080559.db2.gz NIGGJAZFGRNHAR-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN COC(=O)[C@@]1(C)CCCN(CC#N)C1 334718880 352080566 /nfs/dbraw/zinc/08/05/66/352080566.db2.gz JRTRISIEMPLMTQ-JTQLQIEISA-N 0 0 196.250 0.785 20 30 ACEDRN COC(=O)[C@]1(C)CCCN(CC#N)C1 334718881 352080782 /nfs/dbraw/zinc/08/07/82/352080782.db2.gz JRTRISIEMPLMTQ-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN C=CC(C)(C)C(=O)N[C@H]1C[C@@H](O)C1 334715695 352080805 /nfs/dbraw/zinc/08/08/05/352080805.db2.gz PORRLGBZRBKPCL-OCAPTIKFSA-N 0 0 183.251 0.838 20 30 ACEDRN C=CCNC(=O)N1CCC[C@@H](OC)C1 334732914 352080830 /nfs/dbraw/zinc/08/08/30/352080830.db2.gz DRVIAELMROVSDD-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CC[NH+]1CCC(NC(N)=O)CC1 334759796 352081186 /nfs/dbraw/zinc/08/11/86/352081186.db2.gz AKHPUATZYMJHRR-UHFFFAOYSA-N 0 0 195.266 0.142 20 30 ACEDRN CC[C@H](C)C(=O)N1CCOC[C@H]1C#N 334777732 352081203 /nfs/dbraw/zinc/08/12/03/352081203.db2.gz XQIMUYZSOOUXDB-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN N#CC1(NC(=O)c2cn[nH]c2)CCC1 334736357 352081226 /nfs/dbraw/zinc/08/12/26/352081226.db2.gz SDMDEADPEOIGTF-UHFFFAOYSA-N 0 0 190.206 0.586 20 30 ACEDRN CC[C@@H](C)C(=O)N1CCOC[C@@H]1C#N 334777731 352081257 /nfs/dbraw/zinc/08/12/57/352081257.db2.gz XQIMUYZSOOUXDB-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN Cc1nn(C(C)(C)C)c(=O)n1CC#N 334737134 352081342 /nfs/dbraw/zinc/08/13/42/352081342.db2.gz WNIUDPXHKNXGNK-UHFFFAOYSA-N 0 0 194.238 0.632 20 30 ACEDRN C=CCNC(=O)N1CCO[C@@H](CC)C1 334749570 352081395 /nfs/dbraw/zinc/08/13/95/352081395.db2.gz NMAPFKLMIMWYTF-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCC[C@@H](O)C1 334766023 352081507 /nfs/dbraw/zinc/08/15/07/352081507.db2.gz QCDFLTGSVPCMMP-NXEZZACHSA-N 0 0 195.262 0.677 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1nc[nH]n1 334748768 352081549 /nfs/dbraw/zinc/08/15/49/352081549.db2.gz YYAQVKSTUSAXFH-UHFFFAOYSA-N 0 0 180.211 0.955 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCC[C@H](O)C1 334766026 352081618 /nfs/dbraw/zinc/08/16/18/352081618.db2.gz QCDFLTGSVPCMMP-UWVGGRQHSA-N 0 0 195.262 0.677 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1(O)CCCC1 334736962 352081672 /nfs/dbraw/zinc/08/16/72/352081672.db2.gz YZZOASULSLCTBF-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1(O)CCCC1 334736960 352081697 /nfs/dbraw/zinc/08/16/97/352081697.db2.gz YZZOASULSLCTBF-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCC[C@H](O)C1 334766029 352081707 /nfs/dbraw/zinc/08/17/07/352081707.db2.gz QCDFLTGSVPCMMP-ZJUUUORDSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CCNC(=O)N1CCOC[C@H]1C 334766192 352081708 /nfs/dbraw/zinc/08/17/08/352081708.db2.gz XRWHGFUEPIMDMZ-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C=CCNC(=O)N1CCO[C@H](CC)C1 334749569 352081714 /nfs/dbraw/zinc/08/17/14/352081714.db2.gz NMAPFKLMIMWYTF-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN CC[C@@H](C)C(=O)N1CCOC[C@H]1C#N 334777734 352082033 /nfs/dbraw/zinc/08/20/33/352082033.db2.gz XQIMUYZSOOUXDB-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CCCN1CCCN(CC#N)CC1=O 334785752 352082100 /nfs/dbraw/zinc/08/21/00/352082100.db2.gz LVYPUGSMQZSZGF-UHFFFAOYSA-N 0 0 195.266 0.454 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@H]1CCC(C)(C)O1 334781757 352082261 /nfs/dbraw/zinc/08/22/61/352082261.db2.gz AVMFCFBGSMLOJH-HTQZYQBOSA-N 0 0 196.250 0.972 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@@H]1CCC(C)(C)O1 334781759 352082285 /nfs/dbraw/zinc/08/22/85/352082285.db2.gz AVMFCFBGSMLOJH-SFYZADRCSA-N 0 0 196.250 0.972 20 30 ACEDRN CC[C@H](C)C(=O)N1CCOC[C@@H]1C#N 334777733 352082364 /nfs/dbraw/zinc/08/23/64/352082364.db2.gz XQIMUYZSOOUXDB-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1C(=O)NCCCN1CCCC#N 334790205 352082436 /nfs/dbraw/zinc/08/24/36/352082436.db2.gz AFRQREBVNIKGIK-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN C=CCCS(=O)(=O)N1CCOC1 334824026 352083249 /nfs/dbraw/zinc/08/32/49/352083249.db2.gz AZDIHSCOJVTIII-UHFFFAOYSA-N 0 0 191.252 0.182 20 30 ACEDRN CC#CCN(C)C(=O)c1c[nH]nc1C 334889839 352084372 /nfs/dbraw/zinc/08/43/72/352084372.db2.gz YKVMNOXUCXGYBK-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN C=C(C)CNC(=O)N1CC(F)C1 334902544 352085254 /nfs/dbraw/zinc/08/52/54/352085254.db2.gz VIULVCATRMUIOS-UHFFFAOYSA-N 0 0 172.203 0.926 20 30 ACEDRN CC#CCN1C(=O)N[C@@H](C(C)C)C1=O 334939920 352085510 /nfs/dbraw/zinc/08/55/10/352085510.db2.gz QCVSQHNPPWDKPK-QMMMGPOBSA-N 0 0 194.234 0.586 20 30 ACEDRN CCc1cc(C(=O)N[C@@H](C)C#N)[nH]n1 334942357 352085543 /nfs/dbraw/zinc/08/55/43/352085543.db2.gz KDBCXILVILWYEJ-LURJTMIESA-N 0 0 192.222 0.614 20 30 ACEDRN N#CCNC(=O)CC1(O)CCCCC1 334915722 352085700 /nfs/dbraw/zinc/08/57/00/352085700.db2.gz VGCCPTQMMSGWOU-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN N#CCNC(=O)C[C@@H]1CCCC[C@H]1O 334963736 352086504 /nfs/dbraw/zinc/08/65/04/352086504.db2.gz RKOWWFLTIKRGSA-DTWKUNHWSA-N 0 0 196.250 0.567 20 30 ACEDRN CC1=CCN(CC(=O)NCC#N)CC1 334953413 352086581 /nfs/dbraw/zinc/08/65/81/352086581.db2.gz JGWZWXLUMBVQNE-UHFFFAOYSA-N 0 0 193.250 0.278 20 30 ACEDRN C[C@@H]1CN(C(=O)CCCC#N)CCO1 334977761 352087214 /nfs/dbraw/zinc/08/72/14/352087214.db2.gz PFTHAKWLWLJWPE-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCCC(=O)N1 335047139 352088585 /nfs/dbraw/zinc/08/85/85/352088585.db2.gz FLQKFVRGVCLLBM-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=C(C)C(C)(C)C(=O)N1CC(O)C1 335089929 352089094 /nfs/dbraw/zinc/08/90/94/352089094.db2.gz HIEYTRIMWHDWIO-UHFFFAOYSA-N 0 0 183.251 0.792 20 30 ACEDRN N#CCN(CC#N)C(=O)C1=CCCC1 335206305 352091115 /nfs/dbraw/zinc/09/11/15/352091115.db2.gz JMEQVQFYLJUMBD-UHFFFAOYSA-N 0 0 189.218 0.972 20 30 ACEDRN CO[C@H](C)C(=O)N[C@]1(C#N)CC1(C)C 335206321 352091164 /nfs/dbraw/zinc/09/11/64/352091164.db2.gz MORPPXHFWSOREB-XCBNKYQSSA-N 0 0 196.250 0.830 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@@]1(C#N)CC1(C)C 335206320 352091172 /nfs/dbraw/zinc/09/11/72/352091172.db2.gz MORPPXHFWSOREB-OIBJUYFYSA-N 0 0 196.250 0.830 20 30 ACEDRN Cc1ccn(C)c1C(=O)N[C@H](C)C#N 335206973 352091182 /nfs/dbraw/zinc/09/11/82/352091182.db2.gz UFQLMRXVMNUPJP-MRVPVSSYSA-N 0 0 191.234 0.975 20 30 ACEDRN CO[C@H](C)C(=O)N[C@@]1(C#N)CC1(C)C 335206319 352091215 /nfs/dbraw/zinc/09/12/15/352091215.db2.gz MORPPXHFWSOREB-GMSGAONNSA-N 0 0 196.250 0.830 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CC(=O)N(C)C1 335204620 352091347 /nfs/dbraw/zinc/09/13/47/352091347.db2.gz SLCUQJSPGWLMRE-MRVPVSSYSA-N 0 0 196.250 0.109 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CC(=O)N(C)C1 335204626 352091618 /nfs/dbraw/zinc/09/16/18/352091618.db2.gz SLCUQJSPGWLMRE-QMMMGPOBSA-N 0 0 196.250 0.109 20 30 ACEDRN CO[C@@H](C)C(=O)N[C@]1(C#N)CC1(C)C 335206322 352091671 /nfs/dbraw/zinc/09/16/71/352091671.db2.gz MORPPXHFWSOREB-XVKPBYJWSA-N 0 0 196.250 0.830 20 30 ACEDRN C[C@H]1C[C@@]1(C#N)C(=O)N1CCOCC1 335227919 352091857 /nfs/dbraw/zinc/09/18/57/352091857.db2.gz FKRLRSYVKFKAPV-WPRPVWTQSA-N 0 0 194.234 0.395 20 30 ACEDRN C[C@@H]1C[C@]1(C#N)C(=O)N1CCOCC1 335227904 352091859 /nfs/dbraw/zinc/09/18/59/352091859.db2.gz FKRLRSYVKFKAPV-PSASIEDQSA-N 0 0 194.234 0.395 20 30 ACEDRN C[C@H]1C[C@]1(C#N)C(=O)N1CCOCC1 335227917 352092162 /nfs/dbraw/zinc/09/21/62/352092162.db2.gz FKRLRSYVKFKAPV-WCBMZHEXSA-N 0 0 194.234 0.395 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1NC(=O)N(C)C 335235773 352092208 /nfs/dbraw/zinc/09/22/08/352092208.db2.gz ACAYWAVYGNUPHD-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN C[C@@H]1C[C@@]1(C#N)C(=O)N1CCOCC1 335227916 352092294 /nfs/dbraw/zinc/09/22/94/352092294.db2.gz FKRLRSYVKFKAPV-SCZZXKLOSA-N 0 0 194.234 0.395 20 30 ACEDRN CC(C)C[C@H]1C(=O)NCCN1CC#N 335244960 352092549 /nfs/dbraw/zinc/09/25/49/352092549.db2.gz FZMSNOUHGSQMGW-VIFPVBQESA-N 0 0 195.266 0.356 20 30 ACEDRN CC[C@@H](C)C(=O)N[C@@]1(C#N)CCOC1 335279642 352092675 /nfs/dbraw/zinc/09/26/75/352092675.db2.gz CFXPTIZZVOWJSV-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@@H](C)C(=O)N[C@]1(C#N)CCOC1 335279643 352092678 /nfs/dbraw/zinc/09/26/78/352092678.db2.gz CFXPTIZZVOWJSV-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C)C(=O)N[C@@]1(C#N)CCOC1 335279644 352092722 /nfs/dbraw/zinc/09/27/22/352092722.db2.gz CFXPTIZZVOWJSV-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN COC1(C(=O)NCC#N)CCCCC1 335261788 352092747 /nfs/dbraw/zinc/09/27/47/352092747.db2.gz NOGZRUCVQKMNEC-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN CC(C)C[C@@H]1C(=O)NCCN1CC#N 335244959 352092918 /nfs/dbraw/zinc/09/29/18/352092918.db2.gz FZMSNOUHGSQMGW-SECBINFHSA-N 0 0 195.266 0.356 20 30 ACEDRN C=CC(C)(C)C(=O)N1CC(C)(O)C1 335258042 352092923 /nfs/dbraw/zinc/09/29/23/352092923.db2.gz JCTRWCTXXIOMDX-UHFFFAOYSA-N 0 0 183.251 0.792 20 30 ACEDRN CC[C@H](C)C(=O)N[C@]1(C#N)CCOC1 335279645 352092994 /nfs/dbraw/zinc/09/29/94/352092994.db2.gz CFXPTIZZVOWJSV-WPRPVWTQSA-N 0 0 196.250 0.831 20 30 ACEDRN C=CCNC(=O)N1CC[C@H](CO)[C@@H]1C 335289915 352093435 /nfs/dbraw/zinc/09/34/35/352093435.db2.gz SCRAKRPVTNVKDB-DTWKUNHWSA-N 0 0 198.266 0.585 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CCNC(=O)C1 335281614 352093484 /nfs/dbraw/zinc/09/34/84/352093484.db2.gz DRYAQTZXMUMAJE-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCNC(=O)N1CC[C@H](CO)[C@H]1C 335289917 352093497 /nfs/dbraw/zinc/09/34/97/352093497.db2.gz SCRAKRPVTNVKDB-RKDXNWHRSA-N 0 0 198.266 0.585 20 30 ACEDRN C=CCNC(=O)N1CCO[C@H](C)[C@H]1C 335291569 352093510 /nfs/dbraw/zinc/09/35/10/352093510.db2.gz FZODRGDQFOEVOX-RKDXNWHRSA-N 0 0 198.266 0.991 20 30 ACEDRN CC(C)[C@@H]1CN(C(=O)CC#N)CCO1 335279692 352093513 /nfs/dbraw/zinc/09/35/13/352093513.db2.gz KWNTUANFLXTKCU-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)N1CCO[C@@H](C)[C@H]1C 335291566 352093544 /nfs/dbraw/zinc/09/35/44/352093544.db2.gz FZODRGDQFOEVOX-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CCNC(=O)C1 335281615 352093567 /nfs/dbraw/zinc/09/35/67/352093567.db2.gz DRYAQTZXMUMAJE-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C=CCNC(=O)N1CC[C@@H](CO)[C@H]1C 335289914 352093725 /nfs/dbraw/zinc/09/37/25/352093725.db2.gz SCRAKRPVTNVKDB-BDAKNGLRSA-N 0 0 198.266 0.585 20 30 ACEDRN CC(C)[C@H]1CN(C(=O)CC#N)CCO1 335279691 352093748 /nfs/dbraw/zinc/09/37/48/352093748.db2.gz KWNTUANFLXTKCU-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN C=C(C)CNC(=O)c1nnn(C)c1C 335283043 352093824 /nfs/dbraw/zinc/09/38/24/352093824.db2.gz RNZXDRKPGRPJMB-UHFFFAOYSA-N 0 0 194.238 0.429 20 30 ACEDRN C[C@H](C#N)CNC(=O)[C@]1(C)CCOC1 335303161 352094025 /nfs/dbraw/zinc/09/40/25/352094025.db2.gz YMRKBZKGDUDFEU-PSASIEDQSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@]1(C)CCOC1 335303163 352094118 /nfs/dbraw/zinc/09/41/18/352094118.db2.gz YMRKBZKGDUDFEU-WCBMZHEXSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)CNC(=O)[C@@]1(C)CCOC1 335303164 352094190 /nfs/dbraw/zinc/09/41/90/352094190.db2.gz YMRKBZKGDUDFEU-WPRPVWTQSA-N 0 0 196.250 0.689 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CCCC(=O)N1 335318724 352094219 /nfs/dbraw/zinc/09/42/19/352094219.db2.gz SOUSQNOWYDPJKO-HTQZYQBOSA-N 0 0 196.250 0.346 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CCCC(=O)N1 335318727 352094303 /nfs/dbraw/zinc/09/43/03/352094303.db2.gz SOUSQNOWYDPJKO-JGVFFNPUSA-N 0 0 196.250 0.346 20 30 ACEDRN CC#CCN(C)C(=O)c1c[nH]cn1 335335642 352095000 /nfs/dbraw/zinc/09/50/00/352095000.db2.gz RWPFWOKUGKGYMU-UHFFFAOYSA-N 0 0 177.207 0.505 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@H]2CCCO2)C1 335336558 352095037 /nfs/dbraw/zinc/09/50/37/352095037.db2.gz GKQBPBHOTOOYQO-MRVPVSSYSA-N 0 0 194.234 0.537 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@@H]2CCCO2)C1 335336559 352095192 /nfs/dbraw/zinc/09/51/92/352095192.db2.gz GKQBPBHOTOOYQO-QMMMGPOBSA-N 0 0 194.234 0.537 20 30 ACEDRN CC(=O)N1CCN(CCC#N)[C@@H](C)C1 335339779 352095342 /nfs/dbraw/zinc/09/53/42/352095342.db2.gz XSXWCSFJRIVZQM-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN CC#CCNC(=O)c1c[nH]c(C#N)c1 335330701 352095361 /nfs/dbraw/zinc/09/53/61/352095361.db2.gz FYQPUAPZDMJEFX-UHFFFAOYSA-N 0 0 187.202 0.639 20 30 ACEDRN CC(=O)N1CCN(CCC#N)[C@H](C)C1 335339777 352095402 /nfs/dbraw/zinc/09/54/02/352095402.db2.gz XSXWCSFJRIVZQM-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN CC#CCCn1cnc(C#N)cc1=O 335363567 352095804 /nfs/dbraw/zinc/09/58/04/352095804.db2.gz VSGQXCPBZBRKEP-UHFFFAOYSA-N 0 0 187.202 0.528 20 30 ACEDRN C=CCCC(=O)N1CCOC[C@@H]1C#N 335384485 352095740 /nfs/dbraw/zinc/09/57/40/352095740.db2.gz QWIFLFCSMAZJBK-VIFPVBQESA-N 0 0 194.234 0.704 20 30 ACEDRN C=CCCC(=O)N1CCOC[C@H]1C#N 335384465 352095809 /nfs/dbraw/zinc/09/58/09/352095809.db2.gz QWIFLFCSMAZJBK-SECBINFHSA-N 0 0 194.234 0.704 20 30 ACEDRN C[C@@H](C#N)N(C)C(=O)C1(C)COC1 335382605 352095824 /nfs/dbraw/zinc/09/58/24/352095824.db2.gz ZGGMEOSICRTMRU-ZETCQYMHSA-N 0 0 182.223 0.393 20 30 ACEDRN C[C@H](C#N)N(C)C(=O)C1(C)COC1 335382604 352096172 /nfs/dbraw/zinc/09/61/72/352096172.db2.gz ZGGMEOSICRTMRU-SSDOTTSWSA-N 0 0 182.223 0.393 20 30 ACEDRN CC#CCCN1CCN(C(C)=O)CC1 335386510 352096183 /nfs/dbraw/zinc/09/61/83/352096183.db2.gz UJHQJJPVEUEXSU-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1CO[C@@H](C)C1 335387617 352096444 /nfs/dbraw/zinc/09/64/44/352096444.db2.gz HWYQXCYHCWLDTM-IUCAKERBSA-N 0 0 198.266 0.991 20 30 ACEDRN CC(C)CN1CCN(CC#N)CC1=O 335401418 352096496 /nfs/dbraw/zinc/09/64/96/352096496.db2.gz ZHNJMQKDBORDCI-UHFFFAOYSA-N 0 0 195.266 0.310 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1CO[C@@H](C)C1 335387664 352096504 /nfs/dbraw/zinc/09/65/04/352096504.db2.gz IEZVJHZPTKHOKA-IUCAKERBSA-N 0 0 196.250 0.486 20 30 ACEDRN C=C(C)CNC(=O)N1CCOC[C@H]1C 335388533 352096520 /nfs/dbraw/zinc/09/65/20/352096520.db2.gz DWKFUVRDIIGRKF-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCn1cnc2[nH]ccc2c1=O 335396508 352096592 /nfs/dbraw/zinc/09/65/92/352096592.db2.gz QRMNFRJUBYCXSX-UHFFFAOYSA-N 0 0 187.202 0.748 20 30 ACEDRN CC#CCNC(=O)N[C@H]1CO[C@@H](C)C1 335387662 352096603 /nfs/dbraw/zinc/09/66/03/352096603.db2.gz IEZVJHZPTKHOKA-DTWKUNHWSA-N 0 0 196.250 0.486 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1CO[C@H](C)C1 335387614 352096647 /nfs/dbraw/zinc/09/66/47/352096647.db2.gz HWYQXCYHCWLDTM-BDAKNGLRSA-N 0 0 198.266 0.991 20 30 ACEDRN CC#CCNC(=O)N[C@H]1CO[C@H](C)C1 335387665 352096668 /nfs/dbraw/zinc/09/66/68/352096668.db2.gz IEZVJHZPTKHOKA-RKDXNWHRSA-N 0 0 196.250 0.486 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1CO[C@H](C)C1 335387660 352096672 /nfs/dbraw/zinc/09/66/72/352096672.db2.gz IEZVJHZPTKHOKA-BDAKNGLRSA-N 0 0 196.250 0.486 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1CO[C@@H](C)C1 335387616 352096674 /nfs/dbraw/zinc/09/66/74/352096674.db2.gz HWYQXCYHCWLDTM-DTWKUNHWSA-N 0 0 198.266 0.991 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1CO[C@H](C)C1 335387619 352096898 /nfs/dbraw/zinc/09/68/98/352096898.db2.gz HWYQXCYHCWLDTM-RKDXNWHRSA-N 0 0 198.266 0.991 20 30 ACEDRN CCn1ccc(C(=O)N[C@H](C)C#N)n1 335408300 352097316 /nfs/dbraw/zinc/09/73/16/352097316.db2.gz KHUQAFFRFSNRPB-SSDOTTSWSA-N 0 0 192.222 0.545 20 30 ACEDRN CCn1ccc(C(=O)N[C@@H](C)C#N)n1 335408301 352097360 /nfs/dbraw/zinc/09/73/60/352097360.db2.gz KHUQAFFRFSNRPB-ZETCQYMHSA-N 0 0 192.222 0.545 20 30 ACEDRN CN(C(=O)C(C)(C)C#N)C1CC(O)C1 335458047 352099171 /nfs/dbraw/zinc/09/91/71/352099171.db2.gz VMKLEZYTTFDSOX-UHFFFAOYSA-N 0 0 196.250 0.518 20 30 ACEDRN Cc1cc(C#N)c(=O)n(C[C@H](C)O)c1 335461984 352099694 /nfs/dbraw/zinc/09/96/94/352099694.db2.gz HEKWALZHCHAARX-QMMMGPOBSA-N 0 0 192.218 0.409 20 30 ACEDRN Cc1cc(C#N)c(=O)n(C)c1 335462637 352099712 /nfs/dbraw/zinc/09/97/12/352099712.db2.gz NZGNVCFSFQFGKM-UHFFFAOYSA-N 0 0 148.165 0.565 20 30 ACEDRN Cc1cc(C#N)c(=O)n(C[C@@H](C)O)c1 335461983 352099730 /nfs/dbraw/zinc/09/97/30/352099730.db2.gz HEKWALZHCHAARX-MRVPVSSYSA-N 0 0 192.218 0.409 20 30 ACEDRN CC(C)O[C@@H]1CCN(C(=O)CC#N)C1 335490108 352100423 /nfs/dbraw/zinc/10/04/23/352100423.db2.gz RXFDRSVTHPEENF-SECBINFHSA-N 0 0 196.250 0.926 20 30 ACEDRN CC#CCCN1CCNC(=O)[C@H]1C 335494057 352100468 /nfs/dbraw/zinc/10/04/68/352100468.db2.gz MYJIZBKQLUARPM-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN CC#CCCN1CCNC(=O)[C@@H]1C 335494058 352100553 /nfs/dbraw/zinc/10/05/53/352100553.db2.gz MYJIZBKQLUARPM-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN N#CCCC1CCN(C(=O)CO)CC1 335500310 352100985 /nfs/dbraw/zinc/10/09/85/352100985.db2.gz DNXSBRDYNREDFD-UHFFFAOYSA-N 0 0 196.250 0.521 20 30 ACEDRN CC#CCCN1C(=O)CN(C)C1=O 335494110 352101117 /nfs/dbraw/zinc/10/11/17/352101117.db2.gz ZDLZZZKKIGWYQD-UHFFFAOYSA-N 0 0 180.207 0.294 20 30 ACEDRN CCN(CC#N)C(=O)[C@H]1CCC(=O)C1 335517323 352101172 /nfs/dbraw/zinc/10/11/72/352101172.db2.gz XAGRNKQMAGLEQD-QMMMGPOBSA-N 0 0 194.234 0.728 20 30 ACEDRN C[C@H]1CCC[C@H](CO)N1CC#N 335529188 352101758 /nfs/dbraw/zinc/10/17/58/352101758.db2.gz PCXCDIMGLGTTAT-DTWKUNHWSA-N 0 0 168.240 0.745 20 30 ACEDRN N#CCN1CCOCC12CCC2 335529194 352101888 /nfs/dbraw/zinc/10/18/88/352101888.db2.gz QRDRTSVDHMEWBZ-UHFFFAOYSA-N 0 0 166.224 0.765 20 30 ACEDRN C[C@@H]1CCC[C@@H](CO)N1CC#N 335529182 352101992 /nfs/dbraw/zinc/10/19/92/352101992.db2.gz PCXCDIMGLGTTAT-BDAKNGLRSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@H]1CCC[C@@H](CO)N1CC#N 335529189 352102026 /nfs/dbraw/zinc/10/20/26/352102026.db2.gz PCXCDIMGLGTTAT-IUCAKERBSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H]1CCC[C@H](CO)N1CC#N 335529190 352102056 /nfs/dbraw/zinc/10/20/56/352102056.db2.gz PCXCDIMGLGTTAT-RKDXNWHRSA-N 0 0 168.240 0.745 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC(OC)C1 335550928 352102867 /nfs/dbraw/zinc/10/28/67/352102867.db2.gz NNMWGLGBFFGXHN-SNVBAGLBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@@H]1CCO 335557189 352103413 /nfs/dbraw/zinc/10/34/13/352103413.db2.gz RUZFZFYUOLHECI-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC[C@H]1CCO 335557190 352103434 /nfs/dbraw/zinc/10/34/34/352103434.db2.gz RUZFZFYUOLHECI-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@H]1CCO 335557188 352103497 /nfs/dbraw/zinc/10/34/97/352103497.db2.gz RUZFZFYUOLHECI-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C=CCNS(=O)(=O)c1ccoc1 335569619 352103577 /nfs/dbraw/zinc/10/35/77/352103577.db2.gz IBFSOANDFCFYHR-UHFFFAOYSA-N 0 0 187.220 0.744 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H]1CCO 335557191 352103606 /nfs/dbraw/zinc/10/36/06/352103606.db2.gz RUZFZFYUOLHECI-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](O)C[C@H]1CCCN1C(=O)CC#N 335557202 352103611 /nfs/dbraw/zinc/10/36/11/352103611.db2.gz SYYUDWSXBQCDOM-RKDXNWHRSA-N 0 0 196.250 0.662 20 30 ACEDRN CC#CCCN1CCS(=O)CC1 335570342 352103951 /nfs/dbraw/zinc/10/39/51/352103951.db2.gz YXWCFBVKJYSWOS-UHFFFAOYSA-N 0 0 185.292 0.464 20 30 ACEDRN C=C(C)CN1CCS(=O)CC1 335570497 352103974 /nfs/dbraw/zinc/10/39/74/352103974.db2.gz YJRAQLZDXNZSKK-UHFFFAOYSA-N 0 0 173.281 0.627 20 30 ACEDRN C=C(C)CN1CCCCS1(=O)=O 335570310 352104141 /nfs/dbraw/zinc/10/41/41/352104141.db2.gz NXUQZYGGHKIBOX-UHFFFAOYSA-N 0 0 189.280 0.988 20 30 ACEDRN CC1=CCCN(CC(=O)NCC#N)C1 335576392 352104750 /nfs/dbraw/zinc/10/47/50/352104750.db2.gz AOBFVBCTMJCBFF-UHFFFAOYSA-N 0 0 193.250 0.278 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC(F)C1 335574478 352104799 /nfs/dbraw/zinc/10/47/99/352104799.db2.gz JZBHRXLCJHVOCC-SECBINFHSA-N 0 0 187.214 0.494 20 30 ACEDRN C=CCN(C1CC1)S(=O)(=O)NC 335574492 352104877 /nfs/dbraw/zinc/10/48/77/352104877.db2.gz QGCBMALFSPTIEZ-UHFFFAOYSA-N 0 0 190.268 0.101 20 30 ACEDRN C=C[C@](C)(CC)C(=O)N1CC(O)C1 335574826 352104936 /nfs/dbraw/zinc/10/49/36/352104936.db2.gz PFWFKYRGMJMHJW-SNVBAGLBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)N1CC(O)C1 335574825 352105019 /nfs/dbraw/zinc/10/50/19/352105019.db2.gz PFWFKYRGMJMHJW-JTQLQIEISA-N 0 0 183.251 0.792 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CO[C@@H](C)C1 335589901 352105320 /nfs/dbraw/zinc/10/53/20/352105320.db2.gz PTSCQANJKDLCQW-YUMQZZPRSA-N 0 0 184.239 0.649 20 30 ACEDRN C=CCNC(=O)N[C@H]1CO[C@@H](C)C1 335589890 352105344 /nfs/dbraw/zinc/10/53/44/352105344.db2.gz PTSCQANJKDLCQW-JGVFFNPUSA-N 0 0 184.239 0.649 20 30 ACEDRN C=CCN(C)C(=O)c1cc(C)n[nH]1 335593505 352105348 /nfs/dbraw/zinc/10/53/48/352105348.db2.gz MXHXBYRNGHRDBL-UHFFFAOYSA-N 0 0 179.223 0.976 20 30 ACEDRN C=CCNC(=O)N[C@H]1CO[C@H](C)C1 335589884 352105371 /nfs/dbraw/zinc/10/53/71/352105371.db2.gz PTSCQANJKDLCQW-HTQZYQBOSA-N 0 0 184.239 0.649 20 30 ACEDRN COCC(=O)N(C)C1(C#N)CCC1 335585586 352105422 /nfs/dbraw/zinc/10/54/22/352105422.db2.gz YZGBLNPUJXOCFJ-UHFFFAOYSA-N 0 0 182.223 0.537 20 30 ACEDRN C=CCN(C)C(=O)c1cn(C)cn1 335593534 352105438 /nfs/dbraw/zinc/10/54/38/352105438.db2.gz UPRAXLUIKSSQHA-UHFFFAOYSA-N 0 0 179.223 0.678 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)N1CCC1 335585415 352105448 /nfs/dbraw/zinc/10/54/48/352105448.db2.gz NHBDOBMPZIJAJP-ZETCQYMHSA-N 0 0 190.268 0.101 20 30 ACEDRN C=CCN(C)C(=O)c1ccnn1C 335593516 352105458 /nfs/dbraw/zinc/10/54/58/352105458.db2.gz NCWBBIYXGQBIIH-UHFFFAOYSA-N 0 0 179.223 0.678 20 30 ACEDRN C=CCN(C)C(=O)c1cncn1C 335593519 352105462 /nfs/dbraw/zinc/10/54/62/352105462.db2.gz PLUFHRRKNOFQHB-UHFFFAOYSA-N 0 0 179.223 0.678 20 30 ACEDRN CS(=O)(=O)NCC1(CC#N)CC1 335591689 352105466 /nfs/dbraw/zinc/10/54/66/352105466.db2.gz POWOYUBJOPGAEH-UHFFFAOYSA-N 0 0 188.252 0.229 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CO[C@H](C)C1 335589896 352105542 /nfs/dbraw/zinc/10/55/42/352105542.db2.gz PTSCQANJKDLCQW-SFYZADRCSA-N 0 0 184.239 0.649 20 30 ACEDRN C=C(C)CN(C)C(=O)C1(O)CCC1 335598824 352106224 /nfs/dbraw/zinc/10/62/24/352106224.db2.gz SNWQHXJJTIUALU-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN CN(CC#N)C(=O)[C@](C)(O)C1CC1 335598819 352106343 /nfs/dbraw/zinc/10/63/43/352106343.db2.gz PYJUWISDVGFUNY-SECBINFHSA-N 0 0 182.223 0.129 20 30 ACEDRN CC1(O)CN(C(=O)CCCC#N)C1 335605901 352106953 /nfs/dbraw/zinc/10/69/53/352106953.db2.gz IOGCORDVVQSBRX-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN CC#CCn1cc(C)cnc1=O 335651973 352107243 /nfs/dbraw/zinc/10/72/43/352107243.db2.gz NXWFELMQOGTEOP-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN CC#CC[N@H+]1CC[C@H](OC)C1 335656459 352107340 /nfs/dbraw/zinc/10/73/40/352107340.db2.gz IHHOEQSMMXCBRQ-VIFPVBQESA-N 0 0 153.225 0.730 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)C(C)(C)C#N)CO1 335650043 352107398 /nfs/dbraw/zinc/10/73/98/352107398.db2.gz QDXDVUPLPQBNRW-YUMQZZPRSA-N 0 0 196.250 0.830 20 30 ACEDRN CC#CC[N@H+]1CC[C@@H](OC)C1 335656458 352107717 /nfs/dbraw/zinc/10/77/17/352107717.db2.gz IHHOEQSMMXCBRQ-SECBINFHSA-N 0 0 153.225 0.730 20 30 ACEDRN N#CCNC(=O)c1cc(C2CC2)n[nH]1 335669180 352108020 /nfs/dbraw/zinc/10/80/20/352108020.db2.gz FNVJZMWJXHYOIF-UHFFFAOYSA-N 0 0 190.206 0.540 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CCCCO1 335674763 352108186 /nfs/dbraw/zinc/10/81/86/352108186.db2.gz OTIAWBZADCNVHP-SNVBAGLBSA-N 0 0 199.250 0.868 20 30 ACEDRN C=CCNC(=O)c1cc2n(n1)CCO2 335659703 352108296 /nfs/dbraw/zinc/10/82/96/352108296.db2.gz VUNYGDHHWKLVBI-UHFFFAOYSA-N 0 0 193.206 0.191 20 30 ACEDRN NC(=O)NCC#Cc1cccc(F)c1 335666113 352108388 /nfs/dbraw/zinc/10/83/88/352108388.db2.gz PLQHFELCGSBEGX-UHFFFAOYSA-N 0 0 192.193 0.846 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1(O)CCCC1 335699820 352109099 /nfs/dbraw/zinc/10/90/99/352109099.db2.gz KHPZHYMJPDPHAC-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CC(=O)N(C)C1 335686841 352108886 /nfs/dbraw/zinc/10/88/86/352108886.db2.gz IUVBIABUGIDPRI-YUMQZZPRSA-N 0 0 196.250 0.155 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1 335686838 352108974 /nfs/dbraw/zinc/10/89/74/352108974.db2.gz IUVBIABUGIDPRI-HTQZYQBOSA-N 0 0 196.250 0.155 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1(O)CCCC1 335699821 352108979 /nfs/dbraw/zinc/10/89/79/352108979.db2.gz KHPZHYMJPDPHAC-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@@H]1CN(C(=O)CC#N)C[C@H](C)O1 335680827 352109137 /nfs/dbraw/zinc/10/91/37/352109137.db2.gz RTVPGUOUECPIOP-DTWKUNHWSA-N 0 0 196.250 0.926 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)C[C@H](C)O1 335680829 352109226 /nfs/dbraw/zinc/10/92/26/352109226.db2.gz RTVPGUOUECPIOP-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CC(=O)N(C)C1 335686839 352109321 /nfs/dbraw/zinc/10/93/21/352109321.db2.gz IUVBIABUGIDPRI-JGVFFNPUSA-N 0 0 196.250 0.155 20 30 ACEDRN CC[C@H]1CN(C(=O)CC#N)C[C@@H](C)O1 335680825 352109328 /nfs/dbraw/zinc/10/93/28/352109328.db2.gz RTVPGUOUECPIOP-BDAKNGLRSA-N 0 0 196.250 0.926 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1CC(=O)N(C)C1 335686840 352109409 /nfs/dbraw/zinc/10/94/09/352109409.db2.gz IUVBIABUGIDPRI-SFYZADRCSA-N 0 0 196.250 0.155 20 30 ACEDRN CC(C)(O)CC(=O)N1CC(C)(C#N)C1 335712865 352109628 /nfs/dbraw/zinc/10/96/28/352109628.db2.gz XWURFOLYSGAHOL-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN CN(C[C@@H]1CCC[C@@H]1O)C(=O)CC#N 335707478 352109666 /nfs/dbraw/zinc/10/96/66/352109666.db2.gz JCBHKFZDTJPVFP-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN Cn1nccc1CN1CC(C)(C#N)C1 335708941 352109817 /nfs/dbraw/zinc/10/98/17/352109817.db2.gz YPDVTWQDMSHCBJ-UHFFFAOYSA-N 0 0 190.250 0.766 20 30 ACEDRN CN(C[C@H]1CCC[C@H]1O)C(=O)CC#N 335707479 352109985 /nfs/dbraw/zinc/10/99/85/352109985.db2.gz JCBHKFZDTJPVFP-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN N#CCC(=O)N1CCOCC12CCC2 335711871 352110042 /nfs/dbraw/zinc/11/00/42/352110042.db2.gz OIPRMKZHUSPGBL-UHFFFAOYSA-N 0 0 194.234 0.682 20 30 ACEDRN CN(C[C@@H]1CCC[C@H]1O)C(=O)CC#N 335707477 352110127 /nfs/dbraw/zinc/11/01/27/352110127.db2.gz JCBHKFZDTJPVFP-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1CCCOC1 335729621 352110643 /nfs/dbraw/zinc/11/06/43/352110643.db2.gz UGDRLOXYINTOTH-JTQLQIEISA-N 0 0 195.262 0.895 20 30 ACEDRN CC1(C#N)CN(C(=O)[C@H]2CCOC2)C1 335736036 352110748 /nfs/dbraw/zinc/11/07/48/352110748.db2.gz NMINQTWIPHVGGS-QMMMGPOBSA-N 0 0 194.234 0.395 20 30 ACEDRN N#CCNC(=O)c1cc(C2CC2)on1 335740130 352110766 /nfs/dbraw/zinc/11/07/66/352110766.db2.gz RRZXGDQJZQEGDQ-UHFFFAOYSA-N 0 0 191.190 0.805 20 30 ACEDRN CC#CCN1C(=O)NC2(CCC2)C1=O 335731757 352110772 /nfs/dbraw/zinc/11/07/72/352110772.db2.gz DJVKCKAPLOTIIN-UHFFFAOYSA-N 0 0 192.218 0.484 20 30 ACEDRN N#CCC(=O)N1CCOC[C@H]1C1CC1 335738861 352110840 /nfs/dbraw/zinc/11/08/40/352110840.db2.gz SFNZCGSXSOACIR-VIFPVBQESA-N 0 0 194.234 0.537 20 30 ACEDRN CC[C@@H](C#N)NC(=O)[C@]1(C)CCOC1 335735929 352110861 /nfs/dbraw/zinc/11/08/61/352110861.db2.gz NJBYXYJRJDBVGK-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCC(=O)N1CCOC[C@@H]1C1CC1 335738860 352111025 /nfs/dbraw/zinc/11/10/25/352111025.db2.gz SFNZCGSXSOACIR-SECBINFHSA-N 0 0 194.234 0.537 20 30 ACEDRN CC#CCN(C)C(=O)c1cn[nH]c1 335748118 352111367 /nfs/dbraw/zinc/11/13/67/352111367.db2.gz OKKGXTPXBWRCNZ-UHFFFAOYSA-N 0 0 177.207 0.505 20 30 ACEDRN CC#CCNC(=O)c1cc(C#N)c[nH]1 335763733 352111810 /nfs/dbraw/zinc/11/18/10/352111810.db2.gz PWELGMONBXPYFN-UHFFFAOYSA-N 0 0 187.202 0.639 20 30 ACEDRN C[C@H](C#N)NC(=O)C1(O)CCCCC1 335745026 352111859 /nfs/dbraw/zinc/11/18/59/352111859.db2.gz PGPWIOLMXFTNEP-MRVPVSSYSA-N 0 0 196.250 0.710 20 30 ACEDRN CC#CCN1CCCN(CC)C(=O)C1 335750615 352111872 /nfs/dbraw/zinc/11/18/72/352111872.db2.gz NYZCHBPDSVDVMN-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CCOCC1 335757368 352112033 /nfs/dbraw/zinc/11/20/33/352112033.db2.gz KIVUUWNSNUFGRO-SNVBAGLBSA-N 0 0 199.250 0.172 20 30 ACEDRN CC#CCN(C)c1nccn(C)c1=O 335766966 352112281 /nfs/dbraw/zinc/11/22/81/352112281.db2.gz KVCNXGZLTFUXMB-UHFFFAOYSA-N 0 0 191.234 0.240 20 30 ACEDRN CC#CCNC(=O)c1cn(C)nc1C 335771828 352112770 /nfs/dbraw/zinc/11/27/70/352112770.db2.gz UEKIGPJQFBIAHL-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CCc1ccnc(C(=O)NCC#N)c1 335776735 352112818 /nfs/dbraw/zinc/11/28/18/352112818.db2.gz OHSKRMBETJVYDT-UHFFFAOYSA-N 0 0 189.218 0.897 20 30 ACEDRN CC#CCNC(=O)NC1CCOCC1 335810257 352113634 /nfs/dbraw/zinc/11/36/34/352113634.db2.gz MVZDIVKJIHGEKX-UHFFFAOYSA-N 0 0 196.250 0.488 20 30 ACEDRN CC#CCN(C)C(=O)c1c[nH]c(C)n1 335797746 352113721 /nfs/dbraw/zinc/11/37/21/352113721.db2.gz GPRVRDAMTJGASJ-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN CC#CCNC(=O)c1cc(C)nn1C 335798203 352113970 /nfs/dbraw/zinc/11/39/70/352113970.db2.gz IJYYPOWYYRCTMK-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN CC#CCN(C)C(=O)C1=CCOCC1 335838650 352114636 /nfs/dbraw/zinc/11/46/36/352114636.db2.gz IVSGWVKSSIVONC-UHFFFAOYSA-N 0 0 193.246 0.815 20 30 ACEDRN CC#CCNC(=O)c1cnc(C)cn1 335828433 352114905 /nfs/dbraw/zinc/11/49/05/352114905.db2.gz QZJQNHOKYSXTRT-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN CN(CCC#N)C(=O)[C@@H]1CC[C@@H](O)C1 335826108 352114923 /nfs/dbraw/zinc/11/49/23/352114923.db2.gz XNJDPRDTEPEUCX-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN CCOC1CN(C(=O)CC#N)C1 335844183 352115429 /nfs/dbraw/zinc/11/54/29/352115429.db2.gz XQUSYENNFQYUHB-UHFFFAOYSA-N 0 0 168.196 0.147 20 30 ACEDRN Cc1cc(CN(C)CC#N)no1 335845052 352115491 /nfs/dbraw/zinc/11/54/91/352115491.db2.gz JDAUINVFLDRNCE-UHFFFAOYSA-N 0 0 165.196 0.938 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@@]1(C)CCOC1 335851058 352115497 /nfs/dbraw/zinc/11/54/97/352115497.db2.gz NJBYXYJRJDBVGK-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN CC[C@H](C#N)NC(=O)[C@]1(C)CCOC1 335851057 352115771 /nfs/dbraw/zinc/11/57/71/352115771.db2.gz NJBYXYJRJDBVGK-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC#CCNC(=O)Nc1cncnc1 335857354 352115887 /nfs/dbraw/zinc/11/58/87/352115887.db2.gz FTKPLWPONNPZJV-UHFFFAOYSA-N 0 0 190.206 0.621 20 30 ACEDRN C=C(C)CN1CCO[C@@H](C(=O)NC)C1 335865206 352116180 /nfs/dbraw/zinc/11/61/80/352116180.db2.gz FZHJTVADPXIYRY-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=C[C@H](C)NC(=O)C1CN(C(C)=O)C1 335874846 352116345 /nfs/dbraw/zinc/11/63/45/352116345.db2.gz VPTATSQCPXKMOI-ZETCQYMHSA-N 0 0 196.250 0.155 20 30 ACEDRN N#CCC(=O)N[C@H]1CCC[C@H]1F 335865402 352116461 /nfs/dbraw/zinc/11/64/61/352116461.db2.gz ITTAPISMZZIBNF-RQJHMYQMSA-N 0 0 170.187 0.907 20 30 ACEDRN COC(=O)[C@@H]1CCN(CC#N)C[C@@H]1C 335876139 352116644 /nfs/dbraw/zinc/11/66/44/352116644.db2.gz SZIXWNLVUZYSBW-DTWKUNHWSA-N 0 0 196.250 0.641 20 30 ACEDRN COC(=O)[C@H]1CCN(CC#N)C[C@@H]1C 335876140 352116656 /nfs/dbraw/zinc/11/66/56/352116656.db2.gz SZIXWNLVUZYSBW-IUCAKERBSA-N 0 0 196.250 0.641 20 30 ACEDRN COC(=O)[C@H]1CCN(CC#N)C[C@H]1C 335876138 352116661 /nfs/dbraw/zinc/11/66/61/352116661.db2.gz SZIXWNLVUZYSBW-BDAKNGLRSA-N 0 0 196.250 0.641 20 30 ACEDRN COC(=O)[C@@H]1CCN(CC#N)C[C@H]1C 335876141 352116743 /nfs/dbraw/zinc/11/67/43/352116743.db2.gz SZIXWNLVUZYSBW-RKDXNWHRSA-N 0 0 196.250 0.641 20 30 ACEDRN C=C(C)CN1CCO[C@H](C(=O)NC)C1 335865207 352116777 /nfs/dbraw/zinc/11/67/77/352116777.db2.gz FZHJTVADPXIYRY-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN CCc1cncc(C(=O)NCC#N)c1 335885170 352117463 /nfs/dbraw/zinc/11/74/63/352117463.db2.gz ZDIIWQINPPJIMV-UHFFFAOYSA-N 0 0 189.218 0.897 20 30 ACEDRN CC#CCN1CCNC(=O)[C@@H]1C(C)C 335914278 352117692 /nfs/dbraw/zinc/11/76/92/352117692.db2.gz FXFXKWOESBQFTA-JTQLQIEISA-N 0 0 194.278 0.466 20 30 ACEDRN CC#CCN1CCNC(=O)[C@H]1C(C)C 335914279 352118160 /nfs/dbraw/zinc/11/81/60/352118160.db2.gz FXFXKWOESBQFTA-SNVBAGLBSA-N 0 0 194.278 0.466 20 30 ACEDRN C=CCNC(=O)N(C)C1CCOCC1 335922651 352118770 /nfs/dbraw/zinc/11/87/70/352118770.db2.gz ZKGHNECZRCYGTE-UHFFFAOYSA-N 0 0 198.266 0.993 20 30 ACEDRN CN1CN([C@@H]2CC[C@H](C#N)C2)CC1=O 335928769 352118796 /nfs/dbraw/zinc/11/87/96/352118796.db2.gz XJWUZUHMOOGUCR-DTWKUNHWSA-N 0 0 193.250 0.410 20 30 ACEDRN C=CCC[N@H+]1CCn2nc(C)nc2C1 335926242 352118988 /nfs/dbraw/zinc/11/89/88/352118988.db2.gz KIOINDWFCCCHKN-UHFFFAOYSA-N 0 0 192.266 0.978 20 30 ACEDRN CN1CN([C@H]2CC[C@@H](C#N)C2)CC1=O 335928767 352119053 /nfs/dbraw/zinc/11/90/53/352119053.db2.gz XJWUZUHMOOGUCR-BDAKNGLRSA-N 0 0 193.250 0.410 20 30 ACEDRN CN(CC#N)C(=O)C1(O)CCCCC1 335917037 352119062 /nfs/dbraw/zinc/11/90/62/352119062.db2.gz SIPASZUXPQZBCF-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN CN1CN([C@H]2CC[C@H](C#N)C2)CC1=O 335928770 352119512 /nfs/dbraw/zinc/11/95/12/352119512.db2.gz XJWUZUHMOOGUCR-IUCAKERBSA-N 0 0 193.250 0.410 20 30 ACEDRN CN1CN([C@@H]2CC[C@@H](C#N)C2)CC1=O 335928891 352119531 /nfs/dbraw/zinc/11/95/31/352119531.db2.gz XJWUZUHMOOGUCR-RKDXNWHRSA-N 0 0 193.250 0.410 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCO[C@H](C)C1 335952597 352119762 /nfs/dbraw/zinc/11/97/62/352119762.db2.gz BCEOCDYOOZRIOQ-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C=C1CCN(CC(=O)NC2CC2)CC1 335952332 352120195 /nfs/dbraw/zinc/12/01/95/352120195.db2.gz WDKHUFXVCWTHCY-UHFFFAOYSA-N 0 0 194.278 0.917 20 30 ACEDRN C=C1CCN(C(=O)CNC(C)=O)CC1 335951824 352120224 /nfs/dbraw/zinc/12/02/24/352120224.db2.gz KXNFXVAGCVZVIM-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCO[C@@H](C)C1 335952595 352120242 /nfs/dbraw/zinc/12/02/42/352120242.db2.gz BCEOCDYOOZRIOQ-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCO[C@@H](C)C1 335952596 352120268 /nfs/dbraw/zinc/12/02/68/352120268.db2.gz BCEOCDYOOZRIOQ-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCO[C@H](C)C1 335952594 352120314 /nfs/dbraw/zinc/12/03/14/352120314.db2.gz BCEOCDYOOZRIOQ-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC(C)(O)C1 335977587 352120723 /nfs/dbraw/zinc/12/07/23/352120723.db2.gz NVVPOFSJEGQAPQ-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN CC#CCNC(=O)[C@@]1(C)CCCOC1 335979760 352120841 /nfs/dbraw/zinc/12/08/41/352120841.db2.gz KEQQFLCEWVICPH-NSHDSACASA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCN(C)C(=O)C1(O)CCCC1 335984045 352120876 /nfs/dbraw/zinc/12/08/76/352120876.db2.gz SGRGZAFWVNFCQD-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CCNC(=O)[C@]1(C)CCCOC1 335979759 352120917 /nfs/dbraw/zinc/12/09/17/352120917.db2.gz KEQQFLCEWVICPH-LLVKDONJSA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1CC[C@@H](O)C1 335983824 352121034 /nfs/dbraw/zinc/12/10/34/352121034.db2.gz FGJCGKVYAKVJRJ-NXEZZACHSA-N 0 0 195.262 0.629 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1cnc[nH]1 335977159 352121055 /nfs/dbraw/zinc/12/10/55/352121055.db2.gz WNGUWDXOTLBCTF-UHFFFAOYSA-N 0 0 192.222 0.689 20 30 ACEDRN CC#CCN(C)C(=O)C1CC1 335988796 352121689 /nfs/dbraw/zinc/12/16/89/352121689.db2.gz NNWHESIKUQYHSA-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN CN(CCC#N)C(=O)[C@]1(C)CCOC1 336001303 352122096 /nfs/dbraw/zinc/12/20/96/352122096.db2.gz NQATYURRFRZJAP-SNVBAGLBSA-N 0 0 196.250 0.785 20 30 ACEDRN C=CCN1CCN(C(=O)N(C)C)CC1 336028106 352122577 /nfs/dbraw/zinc/12/25/77/352122577.db2.gz QPHCBNKEWBCJCZ-UHFFFAOYSA-N 0 0 197.282 0.472 20 30 ACEDRN CC#CCN1CCCC[C@H]1C(=O)NC 336026433 352122677 /nfs/dbraw/zinc/12/26/77/352122677.db2.gz OTTOELXAZYOJCG-JTQLQIEISA-N 0 0 194.278 0.610 20 30 ACEDRN C[C@H]1CN(C(=O)CCCC#N)CCO1 336031094 352123028 /nfs/dbraw/zinc/12/30/28/352123028.db2.gz PFTHAKWLWLJWPE-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CC#CCN1CCCC[C@@H]1C(=O)NC 336026434 352123039 /nfs/dbraw/zinc/12/30/39/352123039.db2.gz OTTOELXAZYOJCG-SNVBAGLBSA-N 0 0 194.278 0.610 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(O)CCCC1 336042771 352123724 /nfs/dbraw/zinc/12/37/24/352123724.db2.gz ANMJFPWNAXEJNU-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCNC(=O)c1cnc(C2CC2)[nH]1 336041863 352123886 /nfs/dbraw/zinc/12/38/86/352123886.db2.gz FKMJQFDOFREIQW-UHFFFAOYSA-N 0 0 190.206 0.540 20 30 ACEDRN CCn1ccnc1C(=O)N[C@@H](C)C#N 336051021 352123970 /nfs/dbraw/zinc/12/39/70/352123970.db2.gz IOXDSKPBPMTTHG-ZETCQYMHSA-N 0 0 192.222 0.545 20 30 ACEDRN CCn1ccnc1C(=O)N[C@H](C)C#N 336051020 352124014 /nfs/dbraw/zinc/12/40/14/352124014.db2.gz IOXDSKPBPMTTHG-SSDOTTSWSA-N 0 0 192.222 0.545 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(O)CCCC1 336042770 352124059 /nfs/dbraw/zinc/12/40/59/352124059.db2.gz ANMJFPWNAXEJNU-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CC#CCNC(=O)C1CCC(O)CC1 336060159 352124106 /nfs/dbraw/zinc/12/41/06/352124106.db2.gz SNSUPTVRIZBFKN-UHFFFAOYSA-N 0 0 195.262 0.677 20 30 ACEDRN C[C@]1(CO)CCC[C@H]1NC(=O)CC#N 336068083 352124369 /nfs/dbraw/zinc/12/43/69/352124369.db2.gz OKWUBZNELJXVCH-PSASIEDQSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCC(=O)N1CCOCC2(CC2)C1 336069020 352124377 /nfs/dbraw/zinc/12/43/77/352124377.db2.gz GWHFZBRTRMLQCK-UHFFFAOYSA-N 0 0 194.234 0.539 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C1(O)CCC1 336074777 352124506 /nfs/dbraw/zinc/12/45/06/352124506.db2.gz VMCYCDCMSPGANC-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](C#N)NC(=O)c1cc(C#N)c[nH]1 336077471 352124525 /nfs/dbraw/zinc/12/45/25/352124525.db2.gz DVWAEHKWEASOPI-ZCFIWIBFSA-N 0 0 188.190 0.528 20 30 ACEDRN C[C@@]1(CO)CCC[C@H]1NC(=O)CC#N 336068084 352124528 /nfs/dbraw/zinc/12/45/28/352124528.db2.gz OKWUBZNELJXVCH-SCZZXKLOSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@]1(C)COCCN1C(=O)CC#N 336070599 352124563 /nfs/dbraw/zinc/12/45/63/352124563.db2.gz MVGYDGRVROFYJF-SNVBAGLBSA-N 0 0 196.250 0.928 20 30 ACEDRN CCC[C@@H]1CN(C(=O)CC#N)CCO1 336069387 352124568 /nfs/dbraw/zinc/12/45/68/352124568.db2.gz MMWGLTODATYBAV-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H]1N(C(=O)CC#N)CCOC1(C)C 336067941 352124586 /nfs/dbraw/zinc/12/45/86/352124586.db2.gz URAUTZMLJFUDTL-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN CCC[C@H]1CN(C(=O)CC#N)CCO1 336069388 352124628 /nfs/dbraw/zinc/12/46/28/352124628.db2.gz MMWGLTODATYBAV-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN CC1(C#N)CN(C(=O)c2cc[nH]n2)C1 336086090 352124630 /nfs/dbraw/zinc/12/46/30/352124630.db2.gz ZIYIHBQSDXHNTM-UHFFFAOYSA-N 0 0 190.206 0.395 20 30 ACEDRN CC[C@@]1(C)COCCN1C(=O)CC#N 336070598 352124674 /nfs/dbraw/zinc/12/46/74/352124674.db2.gz MVGYDGRVROFYJF-JTQLQIEISA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H](C#N)NC(=O)c1cc(C#N)c[nH]1 336077456 352124687 /nfs/dbraw/zinc/12/46/87/352124687.db2.gz DVWAEHKWEASOPI-LURJTMIESA-N 0 0 188.190 0.528 20 30 ACEDRN CC(C)CC(=O)N1CC(O)(CC#N)C1 336064925 352124704 /nfs/dbraw/zinc/12/47/04/352124704.db2.gz BEHHGHAIIYDBOJ-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN CC(C)CC(=O)N[C@]1(C#N)CCOC1 336078222 352124740 /nfs/dbraw/zinc/12/47/40/352124740.db2.gz HUZAVBDIYZOCSG-JTQLQIEISA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1N(C(=O)CC#N)CCOC1(C)C 336067940 352124744 /nfs/dbraw/zinc/12/47/44/352124744.db2.gz URAUTZMLJFUDTL-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN COC(=O)[C@@H]1C[C@H](C)CCN1CC#N 336078049 352124771 /nfs/dbraw/zinc/12/47/71/352124771.db2.gz XCEKFOKCGLWSOU-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC1(C#N)CN(C(=O)C2CC(=O)C2)C1 336085900 352124783 /nfs/dbraw/zinc/12/47/83/352124783.db2.gz PIWAQIHMQWJFJQ-UHFFFAOYSA-N 0 0 192.218 0.338 20 30 ACEDRN C[C@@]1(CO)CCC[C@@H]1NC(=O)CC#N 336068086 352124802 /nfs/dbraw/zinc/12/48/02/352124802.db2.gz OKWUBZNELJXVCH-WPRPVWTQSA-N 0 0 196.250 0.567 20 30 ACEDRN COC(=O)[C@@H]1C[C@@H](C)CCN1CC#N 336078051 352124811 /nfs/dbraw/zinc/12/48/11/352124811.db2.gz XCEKFOKCGLWSOU-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN CCc1cc(NC(=O)CC#N)n(C)n1 336075126 352124871 /nfs/dbraw/zinc/12/48/71/352124871.db2.gz GQSRPXLPYFYQCZ-UHFFFAOYSA-N 0 0 192.222 0.835 20 30 ACEDRN CC(C)(C)C(=O)N1CC(O)(CC#N)C1 336065321 352124973 /nfs/dbraw/zinc/12/49/73/352124973.db2.gz ZSGCXUBQTWTGRD-UHFFFAOYSA-N 0 0 196.250 0.519 20 30 ACEDRN COC1(C(=O)N[C@@H](C)C#N)CCCC1 336091762 352125843 /nfs/dbraw/zinc/12/58/43/352125843.db2.gz NRNUXAYSGONQMR-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN COC1(C(=O)N[C@H](C)C#N)CCCC1 336091761 352125943 /nfs/dbraw/zinc/12/59/43/352125943.db2.gz NRNUXAYSGONQMR-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN N#CCC1(O)CN(C(=O)CC2CC2)C1 336125851 352126054 /nfs/dbraw/zinc/12/60/54/352126054.db2.gz FCJKRZGAIKWZMX-UHFFFAOYSA-N 0 0 194.234 0.273 20 30 ACEDRN CC[C@]1(O)CCN(C(=O)[C@H](C)C#N)C1 336116711 352126207 /nfs/dbraw/zinc/12/62/07/352126207.db2.gz VDQZFQNKRANNKJ-SCZZXKLOSA-N 0 0 196.250 0.519 20 30 ACEDRN CC[C@@]1(O)CCN(C(=O)[C@@H](C)C#N)C1 336116712 352126259 /nfs/dbraw/zinc/12/62/59/352126259.db2.gz VDQZFQNKRANNKJ-WCBMZHEXSA-N 0 0 196.250 0.519 20 30 ACEDRN Cc1cc(C(=O)NCC#N)c(C)n1C 336125515 352126314 /nfs/dbraw/zinc/12/63/14/352126314.db2.gz JFCDNRAPHGTRHX-UHFFFAOYSA-N 0 0 191.234 0.895 20 30 ACEDRN CC[C@]1(O)CCN(C(=O)[C@@H](C)C#N)C1 336116713 352126504 /nfs/dbraw/zinc/12/65/04/352126504.db2.gz VDQZFQNKRANNKJ-WPRPVWTQSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C(C)CNC(=O)Nc1nc(C)no1 336143645 352126844 /nfs/dbraw/zinc/12/68/44/352126844.db2.gz LHASZALZEJACIP-UHFFFAOYSA-N 0 0 196.210 0.498 20 30 ACEDRN C=CCN(C)C(=O)Nc1nc(C)no1 336143662 352127091 /nfs/dbraw/zinc/12/70/91/352127091.db2.gz NWVBUFQSGZBXCX-UHFFFAOYSA-N 0 0 196.210 0.450 20 30 ACEDRN C=C[C@H](C)NC(=O)Nc1nc(C)no1 336143888 352127400 /nfs/dbraw/zinc/12/74/00/352127400.db2.gz PGEDXIUBTWJMNP-YFKPBYRVSA-N 0 0 196.210 0.496 20 30 ACEDRN C=C[C@@H](C)NC(=O)Nc1nc(C)no1 336143887 352127429 /nfs/dbraw/zinc/12/74/29/352127429.db2.gz PGEDXIUBTWJMNP-RXMQYKEDSA-N 0 0 196.210 0.496 20 30 ACEDRN N#CCN1CCCc2n[nH]cc21 336148775 352127692 /nfs/dbraw/zinc/12/76/92/352127692.db2.gz KDSLSKHYYABXEP-UHFFFAOYSA-N 0 0 162.196 0.686 20 30 ACEDRN C[C@]1(F)CCN(CC(=O)NCC#N)C1 336146708 352127721 /nfs/dbraw/zinc/12/77/21/352127721.db2.gz ROYBKBHWWKXERB-VIFPVBQESA-N 0 0 199.229 0.060 20 30 ACEDRN N#CCN1C[C@@H](O)Cc2ccccc21 336149997 352127742 /nfs/dbraw/zinc/12/77/42/352127742.db2.gz SRILABPBESHMQM-JTQLQIEISA-N 0 0 188.230 0.934 20 30 ACEDRN C[C@@]1(F)CCN(CC(=O)NCC#N)C1 336146707 352127804 /nfs/dbraw/zinc/12/78/04/352127804.db2.gz ROYBKBHWWKXERB-SECBINFHSA-N 0 0 199.229 0.060 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC(C(C)(C)O)C1 336178696 352128226 /nfs/dbraw/zinc/12/82/26/352128226.db2.gz OADYFUIVTHWLBF-SSDOTTSWSA-N 0 0 196.250 0.375 20 30 ACEDRN CC#CCNC(=O)Nc1ccncn1 336182426 352128275 /nfs/dbraw/zinc/12/82/75/352128275.db2.gz GIXUVUOSOZZPKS-UHFFFAOYSA-N 0 0 190.206 0.621 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC(C(C)(C)O)C1 336178697 352128402 /nfs/dbraw/zinc/12/84/02/352128402.db2.gz OADYFUIVTHWLBF-ZETCQYMHSA-N 0 0 196.250 0.375 20 30 ACEDRN CC#CCNC(=O)[C@H]1CC1(F)F 336203699 352128651 /nfs/dbraw/zinc/12/86/51/352128651.db2.gz LLWZUMJPHNFKOI-ZCFIWIBFSA-N 0 0 173.162 0.781 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1nncn1C 336196369 352128794 /nfs/dbraw/zinc/12/87/94/352128794.db2.gz GYNOLNOHTKJBTL-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C=CC(C)(C)C(=O)N=c1nc[nH]n1C 336202125 352128886 /nfs/dbraw/zinc/12/88/86/352128886.db2.gz PSQQNKRJKHVUFI-UHFFFAOYSA-N 0 0 194.238 0.388 20 30 ACEDRN CC#CCNC(=O)c1ccsn1 336204027 352128934 /nfs/dbraw/zinc/12/89/34/352128934.db2.gz XHODSRICSATVRM-UHFFFAOYSA-N 0 0 180.232 0.896 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CC1(F)F 336203698 352129288 /nfs/dbraw/zinc/12/92/88/352129288.db2.gz LLWZUMJPHNFKOI-LURJTMIESA-N 0 0 173.162 0.781 20 30 ACEDRN C=CCCC(=O)N1CC(=O)N[C@@H](C)C1 336235359 352130842 /nfs/dbraw/zinc/13/08/42/352130842.db2.gz ZYKXVYHPKFUAKR-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)[C@@H]1CC1(F)F 336237839 352130854 /nfs/dbraw/zinc/13/08/54/352130854.db2.gz QEOJGXGYXZJHRU-YFKPBYRVSA-N 0 0 161.151 0.944 20 30 ACEDRN CC[C@H]1CC[C@@H](C(=O)N(C)CC#N)O1 336227204 352130963 /nfs/dbraw/zinc/13/09/63/352130963.db2.gz JKWUJAFIPGTMQL-IUCAKERBSA-N 0 0 196.250 0.926 20 30 ACEDRN C=C(C)CN1CC(=O)N[C@@H](C)C1 336236524 352131110 /nfs/dbraw/zinc/13/11/10/352131110.db2.gz WVJWKNSJASJKDQ-QMMMGPOBSA-N 0 0 168.240 0.383 20 30 ACEDRN CCc1cccc(C(=O)NCC#N)n1 336226701 352131168 /nfs/dbraw/zinc/13/11/68/352131168.db2.gz FMHRUJNJQZNPTR-UHFFFAOYSA-N 0 0 189.218 0.897 20 30 ACEDRN C=CC(C)(C)C(=O)N1CCNC(=O)C1 336235680 352131204 /nfs/dbraw/zinc/13/12/04/352131204.db2.gz IOFZMLJJLDENNL-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN C=CCNC(=O)[C@H]1CC1(F)F 336237838 352131251 /nfs/dbraw/zinc/13/12/51/352131251.db2.gz QEOJGXGYXZJHRU-RXMQYKEDSA-N 0 0 161.151 0.944 20 30 ACEDRN C=CCCC(=O)N1CC(=O)N[C@H](C)C1 336235358 352131268 /nfs/dbraw/zinc/13/12/68/352131268.db2.gz ZYKXVYHPKFUAKR-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCn1ccc2ncncc2c1=O 336229460 352131289 /nfs/dbraw/zinc/13/12/89/352131289.db2.gz JRBMNUKCLUJGDU-UHFFFAOYSA-N 0 0 187.202 0.978 20 30 ACEDRN C=C(C)CN1CC(=O)N[C@H](C)C1 336236523 352131387 /nfs/dbraw/zinc/13/13/87/352131387.db2.gz WVJWKNSJASJKDQ-MRVPVSSYSA-N 0 0 168.240 0.383 20 30 ACEDRN CC#CCCN1CC(=O)N[C@@H](C)C1 336236302 352131458 /nfs/dbraw/zinc/13/14/58/352131458.db2.gz BUWYKMPTECALBC-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1COCCO1 336245025 352131820 /nfs/dbraw/zinc/13/18/20/352131820.db2.gz MWWKZHAJYTZYQE-QMMMGPOBSA-N 0 0 185.223 0.046 20 30 ACEDRN COC1CN(C(=O)[C@@]2(C#N)C[C@@H]2C)C1 336247638 352131840 /nfs/dbraw/zinc/13/18/40/352131840.db2.gz NRNPUFOTLOYCEL-OIBJUYFYSA-N 0 0 194.234 0.393 20 30 ACEDRN COC1CN(C(=O)[C@@]2(C#N)C[C@H]2C)C1 336247637 352132048 /nfs/dbraw/zinc/13/20/48/352132048.db2.gz NRNPUFOTLOYCEL-GMSGAONNSA-N 0 0 194.234 0.393 20 30 ACEDRN CC#CCNC(=O)c1ccc(F)cn1 336252933 352132061 /nfs/dbraw/zinc/13/20/61/352132061.db2.gz BQTIMOZSHVOTKQ-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN CN(CCC#N)C(=O)C1(O)CCC1 336245010 352132182 /nfs/dbraw/zinc/13/21/82/352132182.db2.gz FUALPRNZMBWFCS-UHFFFAOYSA-N 0 0 182.223 0.273 20 30 ACEDRN COC1CN(C(=O)[C@]2(C#N)C[C@@H]2C)C1 336247640 352132198 /nfs/dbraw/zinc/13/21/98/352132198.db2.gz NRNPUFOTLOYCEL-XVKPBYJWSA-N 0 0 194.234 0.393 20 30 ACEDRN C=CC1CCN(C(=O)CO)CC1 336249600 352132221 /nfs/dbraw/zinc/13/22/21/352132221.db2.gz VBRZGOAJFWHSSI-UHFFFAOYSA-N 0 0 169.224 0.403 20 30 ACEDRN COC1(C(=O)N(C)CC#N)CCCC1 336265592 352132508 /nfs/dbraw/zinc/13/25/08/352132508.db2.gz ZREOJUDXJJBYAO-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCOC1 336283626 352134427 /nfs/dbraw/zinc/13/44/27/352134427.db2.gz OVJUSGGVEBVZEM-MRVPVSSYSA-N 0 0 169.224 0.667 20 30 ACEDRN CN(CC#N)C(=O)[C@]1(C)CCCCO1 336287250 352134552 /nfs/dbraw/zinc/13/45/52/352134552.db2.gz SFJVBAHNUVGYDB-JTQLQIEISA-N 0 0 196.250 0.928 20 30 ACEDRN C=C(CC)CN1CC(=O)N[C@H](C)C1 336303932 352134582 /nfs/dbraw/zinc/13/45/82/352134582.db2.gz APSMMIPXUQIKGB-SECBINFHSA-N 0 0 182.267 0.773 20 30 ACEDRN CN(CC#N)C(=O)[C@@]1(C)CCCCO1 336287251 352134855 /nfs/dbraw/zinc/13/48/55/352134855.db2.gz SFJVBAHNUVGYDB-SNVBAGLBSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C(C)CS(=O)(=O)N1CCOC1 336294440 352134961 /nfs/dbraw/zinc/13/49/61/352134961.db2.gz FTNMULGQYJXUIH-UHFFFAOYSA-N 0 0 191.252 0.182 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCOC1 336283627 352135032 /nfs/dbraw/zinc/13/50/32/352135032.db2.gz OVJUSGGVEBVZEM-QMMMGPOBSA-N 0 0 169.224 0.667 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1ncn(C)n1 336297765 352135069 /nfs/dbraw/zinc/13/50/69/352135069.db2.gz JRAOTYTWYDFDGU-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C=C(CC)CN1CC(=O)N[C@@H](C)C1 336303933 352135087 /nfs/dbraw/zinc/13/50/87/352135087.db2.gz APSMMIPXUQIKGB-VIFPVBQESA-N 0 0 182.267 0.773 20 30 ACEDRN CC[C@]1(CO)CCCN1C(=O)CC#N 336315561 352135520 /nfs/dbraw/zinc/13/55/20/352135520.db2.gz NUAIIWYWMBAGSC-SNVBAGLBSA-N 0 0 196.250 0.664 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCCC(=O)N1 336306533 352135728 /nfs/dbraw/zinc/13/57/28/352135728.db2.gz TZJVCNZWEVSNHJ-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN CC[C@@]1(CO)CCCN1C(=O)CC#N 336315559 352135738 /nfs/dbraw/zinc/13/57/38/352135738.db2.gz NUAIIWYWMBAGSC-JTQLQIEISA-N 0 0 196.250 0.664 20 30 ACEDRN N#CCC(=O)N1CCC[C@@H]1CF 336314707 352135895 /nfs/dbraw/zinc/13/58/95/352135895.db2.gz CTRDBUYVBFBMEL-SSDOTTSWSA-N 0 0 170.187 0.861 20 30 ACEDRN N#CCCn1cnc2[nH]ccc2c1=O 336313027 352135925 /nfs/dbraw/zinc/13/59/25/352135925.db2.gz GRRZXQXMSZISOP-UHFFFAOYSA-N 0 0 188.190 0.638 20 30 ACEDRN N#CCn1cc2c(c(C#N)c1=O)CCC2 336318029 352136011 /nfs/dbraw/zinc/13/60/11/352136011.db2.gz MADNYKOHNLVQDB-UHFFFAOYSA-N 0 0 199.213 0.732 20 30 ACEDRN CC#CCN(C)C(=O)C1(O)CCC1 336314535 352136020 /nfs/dbraw/zinc/13/60/20/352136020.db2.gz FIYNWOSEDNNACV-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN CN(CC#N)C[C@H]1CCC[C@@H]1O 336334594 352136625 /nfs/dbraw/zinc/13/66/25/352136625.db2.gz JFEBWHIAKDZMEV-BDAKNGLRSA-N 0 0 168.240 0.603 20 30 ACEDRN CN(CC#N)C[C@H]1CCC[C@H]1O 336334597 352136677 /nfs/dbraw/zinc/13/66/77/352136677.db2.gz JFEBWHIAKDZMEV-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN CC#CCn1cccc([N+](=O)[O-])c1=O 336340417 352136789 /nfs/dbraw/zinc/13/67/89/352136789.db2.gz LYDCSRYTOVAPSW-UHFFFAOYSA-N 0 0 192.174 0.780 20 30 ACEDRN CN(Cc1cccn1C)C(=O)CC#N 336331761 352136865 /nfs/dbraw/zinc/13/68/65/352136865.db2.gz WICJCNAGAZUPID-UHFFFAOYSA-N 0 0 191.234 0.897 20 30 ACEDRN N#CCN1CCC[C@@H]1C(=O)NC1CC1 336344188 352137318 /nfs/dbraw/zinc/13/73/18/352137318.db2.gz PVHXISKLEMIPJU-SECBINFHSA-N 0 0 193.250 0.253 20 30 ACEDRN N#CCN1CC[C@@H]([C@@H]2CCOC2)C1 336354188 352137811 /nfs/dbraw/zinc/13/78/11/352137811.db2.gz UEVGAVKYKICVIS-NXEZZACHSA-N 0 0 180.251 0.868 20 30 ACEDRN C[C@@H](CC#N)NC(=O)[C@]1(C)CCOC1 336357449 352138436 /nfs/dbraw/zinc/13/84/36/352138436.db2.gz SKYOBIPQQFWMBA-WCBMZHEXSA-N 0 0 196.250 0.831 20 30 ACEDRN N#CCN1CC[C@H]([C@H]2CCOC2)C1 336354189 352138500 /nfs/dbraw/zinc/13/85/00/352138500.db2.gz UEVGAVKYKICVIS-UWVGGRQHSA-N 0 0 180.251 0.868 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@]1(C)CCOC1 336357448 352138598 /nfs/dbraw/zinc/13/85/98/352138598.db2.gz SKYOBIPQQFWMBA-SCZZXKLOSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H](C#N)C(=O)NC1(CO)CCCC1 336363087 352138618 /nfs/dbraw/zinc/13/86/18/352138618.db2.gz GNBPNZRQGOJUOO-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@]1(C)CCOC1 336357447 352138654 /nfs/dbraw/zinc/13/86/54/352138654.db2.gz SKYOBIPQQFWMBA-PSASIEDQSA-N 0 0 196.250 0.831 20 30 ACEDRN CC#CCn1nnc(-c2ccco2)n1 336362631 352138711 /nfs/dbraw/zinc/13/87/11/352138711.db2.gz RNBVWZXADAJMNU-UHFFFAOYSA-N 0 0 188.190 0.956 20 30 ACEDRN N#CCN1CC[C@H]([C@@H]2CCOC2)C1 336354190 352138742 /nfs/dbraw/zinc/13/87/42/352138742.db2.gz UEVGAVKYKICVIS-VHSXEESVSA-N 0 0 180.251 0.868 20 30 ACEDRN CC#CCCN1C(=O)NC(C)(C)C1=O 336365296 352138750 /nfs/dbraw/zinc/13/87/50/352138750.db2.gz IQXUZJRUDHBIDO-UHFFFAOYSA-N 0 0 194.234 0.730 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1(CO)CCCC1 336363090 352138775 /nfs/dbraw/zinc/13/87/75/352138775.db2.gz GNBPNZRQGOJUOO-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN N#CCN(C(=O)c1cc[nH]n1)C1CC1 336380929 352139317 /nfs/dbraw/zinc/13/93/17/352139317.db2.gz WRPOMXPLAUGOIO-UHFFFAOYSA-N 0 0 190.206 0.538 20 30 ACEDRN CN(CC#N)C1CCC(CO)CC1 336369180 352139423 /nfs/dbraw/zinc/13/94/23/352139423.db2.gz KJBHNQGKHBGGTD-UHFFFAOYSA-N 0 0 182.267 0.993 20 30 ACEDRN CC#CCN(C)C(=O)c1cc(C)n[nH]1 336378654 352139427 /nfs/dbraw/zinc/13/94/27/352139427.db2.gz WMIZHQZAQBWAHC-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN N#CC1(CN2CCNC(=O)CC2)CC1 336370672 352139511 /nfs/dbraw/zinc/13/95/11/352139511.db2.gz LCUPJLGIMBWKED-UHFFFAOYSA-N 0 0 193.250 0.112 20 30 ACEDRN C=C(C)Cn1nc2cnccn2c1=O 336388416 352139756 /nfs/dbraw/zinc/13/97/56/352139756.db2.gz OJYSNNRDEUDHHF-UHFFFAOYSA-N 0 0 190.206 0.467 20 30 ACEDRN N#CC1(NC(=O)c2ccon2)CCC1 336381902 352139791 /nfs/dbraw/zinc/13/97/91/352139791.db2.gz VXJRBLFSUPNUPD-UHFFFAOYSA-N 0 0 191.190 0.851 20 30 ACEDRN Cc1cnn([C@@H]2CCN(CC#N)C2)c1 336392822 352139794 /nfs/dbraw/zinc/13/97/94/352139794.db2.gz JOTPMTRFHJBIQP-SNVBAGLBSA-N 0 0 190.250 0.962 20 30 ACEDRN Cc1cnn([C@H]2CCN(CC#N)C2)c1 336392821 352139801 /nfs/dbraw/zinc/13/98/01/352139801.db2.gz JOTPMTRFHJBIQP-JTQLQIEISA-N 0 0 190.250 0.962 20 30 ACEDRN CCO[C@@H](C)C(=O)N1CC(C)(C#N)C1 336412983 352140188 /nfs/dbraw/zinc/14/01/88/352140188.db2.gz QXZRWSRBIGJUAB-QMMMGPOBSA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCNC(=O)c1cnn(C)c1C#N 336404039 352140202 /nfs/dbraw/zinc/14/02/02/352140202.db2.gz KSSXAVXEJIHIEY-UHFFFAOYSA-N 0 0 190.206 0.208 20 30 ACEDRN C=CCC1(C(=O)N2CC(O)C2)CCC1 336412123 352140238 /nfs/dbraw/zinc/14/02/38/352140238.db2.gz LWBWAHGKNXIUOJ-UHFFFAOYSA-N 0 0 195.262 0.936 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1CCOC1 336404081 352140269 /nfs/dbraw/zinc/14/02/69/352140269.db2.gz XCINMMHSJIKGLA-VIFPVBQESA-N 0 0 181.235 0.505 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CCCC1=O 336411895 352140373 /nfs/dbraw/zinc/14/03/73/352140373.db2.gz RVPRQALAVIALMT-SFYZADRCSA-N 0 0 194.234 0.631 20 30 ACEDRN CC#CCN1CCN(CC)C(=O)[C@@H]1C 336415832 352140414 /nfs/dbraw/zinc/14/04/14/352140414.db2.gz GASIYOCPDAESIY-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN CC1(C#N)CN(C(=O)C2(C)COC2)C1 336406197 352140496 /nfs/dbraw/zinc/14/04/96/352140496.db2.gz FKGPUXFJAQOGSD-UHFFFAOYSA-N 0 0 194.234 0.395 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CCCC1=O 336411896 352140509 /nfs/dbraw/zinc/14/05/09/352140509.db2.gz RVPRQALAVIALMT-YUMQZZPRSA-N 0 0 194.234 0.631 20 30 ACEDRN CC#CCN1CCN(CC)C(=O)[C@H]1C 336415833 352140539 /nfs/dbraw/zinc/14/05/39/352140539.db2.gz GASIYOCPDAESIY-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1CCOC1 336404080 352140570 /nfs/dbraw/zinc/14/05/70/352140570.db2.gz XCINMMHSJIKGLA-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CCCC1=O 336411894 352140618 /nfs/dbraw/zinc/14/06/18/352140618.db2.gz RVPRQALAVIALMT-JGVFFNPUSA-N 0 0 194.234 0.631 20 30 ACEDRN C=CCCn1nc2cnccn2c1=O 336431107 352141055 /nfs/dbraw/zinc/14/10/55/352141055.db2.gz UHBYIIBIOVEYRB-UHFFFAOYSA-N 0 0 190.206 0.467 20 30 ACEDRN C[C@@H](C#N)NC(=O)CC1(O)CCCC1 336419126 352141399 /nfs/dbraw/zinc/14/13/99/352141399.db2.gz LYCCQFHZMYMVBG-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN C=CCNC(=O)N1CC[C@H](O)C[C@@H]1C 336419327 352141428 /nfs/dbraw/zinc/14/14/28/352141428.db2.gz GLXKCZQJFQJOFY-IUCAKERBSA-N 0 0 198.266 0.727 20 30 ACEDRN CC#CCNC(=O)Nc1ccnn1C 336468299 352142227 /nfs/dbraw/zinc/14/22/27/352142227.db2.gz QNXRDRCBELQKMK-UHFFFAOYSA-N 0 0 192.222 0.565 20 30 ACEDRN CNC(=O)NCC#Cc1ccccc1 336468480 352141893 /nfs/dbraw/zinc/14/18/93/352141893.db2.gz PYDDTCGITGYTMG-UHFFFAOYSA-N 0 0 188.230 0.967 20 30 ACEDRN CC#CCN(C)[C@H]1CCN(C)C1=O 336469734 352142302 /nfs/dbraw/zinc/14/23/02/352142302.db2.gz KXKTXEWWACZLSZ-VIFPVBQESA-N 0 0 180.251 0.172 20 30 ACEDRN CC#CCN(C)[C@@H]1CCN(C)C1=O 336469731 352142438 /nfs/dbraw/zinc/14/24/38/352142438.db2.gz KXKTXEWWACZLSZ-SECBINFHSA-N 0 0 180.251 0.172 20 30 ACEDRN C=CCN(C)C(=O)C1(O)CCCC1 336474866 352142906 /nfs/dbraw/zinc/14/29/06/352142906.db2.gz UTJJFUSSUJGGSS-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN CC#CCCN1C(=O)[C@H](C)N(C)C1=O 336474937 352142948 /nfs/dbraw/zinc/14/29/48/352142948.db2.gz MPHHEIWZHJSBCL-QMMMGPOBSA-N 0 0 194.234 0.682 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1nnn(C)c1C 336509697 352143582 /nfs/dbraw/zinc/14/35/82/352143582.db2.gz KJRNSADKYGCJEN-ZCFIWIBFSA-N 0 0 194.238 0.428 20 30 ACEDRN C=C[C@H](C)NC(=O)c1nnn(C)c1C 336509696 352143507 /nfs/dbraw/zinc/14/35/07/352143507.db2.gz KJRNSADKYGCJEN-LURJTMIESA-N 0 0 194.238 0.428 20 30 ACEDRN CC#CCNC(=O)[C@H]1C[C@]12CCOC2 336524447 352143531 /nfs/dbraw/zinc/14/35/31/352143531.db2.gz QJAIJBCPOHUZBD-KOLCDFICSA-N 0 0 193.246 0.553 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C1(C)COC1 336520361 352143544 /nfs/dbraw/zinc/14/35/44/352143544.db2.gz XCQIVWLLFJOURS-QMMMGPOBSA-N 0 0 196.250 0.641 20 30 ACEDRN C=CCN(C)C(=O)C1CN(C(C)=O)C1 336502473 352143757 /nfs/dbraw/zinc/14/37/57/352143757.db2.gz PTNMBQHVLLTKSO-UHFFFAOYSA-N 0 0 196.250 0.109 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@]12CCOC2 336524449 352143820 /nfs/dbraw/zinc/14/38/20/352143820.db2.gz QJAIJBCPOHUZBD-ONGXEEELSA-N 0 0 193.246 0.553 20 30 ACEDRN CN(CCC#N)C(=O)C1(O)CCCC1 336503903 352143848 /nfs/dbraw/zinc/14/38/48/352143848.db2.gz GYXHEACTSLBOES-UHFFFAOYSA-N 0 0 196.250 0.664 20 30 ACEDRN C=C(C)CNC(=O)C1CN(C(C)=O)C1 336502406 352143909 /nfs/dbraw/zinc/14/39/09/352143909.db2.gz IBQLJIPEFCTTCP-UHFFFAOYSA-N 0 0 196.250 0.157 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@@]12CCOC2 336524446 352143943 /nfs/dbraw/zinc/14/39/43/352143943.db2.gz QJAIJBCPOHUZBD-GXSJLCMTSA-N 0 0 193.246 0.553 20 30 ACEDRN C=CCN1CC(=O)N[C@H]2CCCC[C@H]21 336532941 352144386 /nfs/dbraw/zinc/14/43/86/352144386.db2.gz PWIXWMOMQLIBEW-VHSXEESVSA-N 0 0 194.278 0.915 20 30 ACEDRN C=CCN1CC(=O)N[C@@H]2CCCC[C@@H]21 336532942 352144621 /nfs/dbraw/zinc/14/46/21/352144621.db2.gz PWIXWMOMQLIBEW-ZJUUUORDSA-N 0 0 194.278 0.915 20 30 ACEDRN C=CCN1CC(=O)N[C@@H]2CCCC[C@H]21 336532938 352144727 /nfs/dbraw/zinc/14/47/27/352144727.db2.gz PWIXWMOMQLIBEW-NXEZZACHSA-N 0 0 194.278 0.915 20 30 ACEDRN CC#CCCN1CCn2ncnc2C1 336547142 352144749 /nfs/dbraw/zinc/14/47/49/352144749.db2.gz KHBBZXPYRFBERI-UHFFFAOYSA-N 0 0 190.250 0.507 20 30 ACEDRN C=CCN1CC(=O)N[C@H]2CCCC[C@@H]21 336532939 352144756 /nfs/dbraw/zinc/14/47/56/352144756.db2.gz PWIXWMOMQLIBEW-UWVGGRQHSA-N 0 0 194.278 0.915 20 30 ACEDRN C=C(C)CN1CCNC(=O)C1(C)C 336552506 352145386 /nfs/dbraw/zinc/14/53/86/352145386.db2.gz SAUAVSVVOLKQFR-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN CC#CCn1nc(C)nc1C 336552540 352145417 /nfs/dbraw/zinc/14/54/17/352145417.db2.gz ZPJYWGPWEYVSPG-UHFFFAOYSA-N 0 0 149.197 0.918 20 30 ACEDRN C=C(C)CN1CCCS1(=O)=O 336552508 352145515 /nfs/dbraw/zinc/14/55/15/352145515.db2.gz SXQZHSBVNPQBLI-UHFFFAOYSA-N 0 0 175.253 0.598 20 30 ACEDRN CC#CCN1CCNC(=O)C1(C)C 336552445 352145711 /nfs/dbraw/zinc/14/57/11/352145711.db2.gz FHUQXIUZXBDTNY-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN N#CCN1CC[C@@]2(CCOC2)C1 336552513 352145728 /nfs/dbraw/zinc/14/57/28/352145728.db2.gz FMPJFXGTXPGMKE-SECBINFHSA-N 0 0 166.224 0.622 20 30 ACEDRN CC#CCN1C(=O)[C@@H]2CCCN2C1=O 336553422 352146160 /nfs/dbraw/zinc/14/61/60/352146160.db2.gz PPZINABCSANIJP-QMMMGPOBSA-N 0 0 192.218 0.436 20 30 ACEDRN Cc1cc(CN(C)CC#N)on1 336553687 352146177 /nfs/dbraw/zinc/14/61/77/352146177.db2.gz YETPMWIVEPVGQY-UHFFFAOYSA-N 0 0 165.196 0.938 20 30 ACEDRN N#CCN1CCS[C@@H]2COCC[C@H]21 336553063 352146348 /nfs/dbraw/zinc/14/63/48/352146348.db2.gz WWCVDHHAZUMUQZ-RKDXNWHRSA-N 0 0 198.291 0.716 20 30 ACEDRN CC#CCN1C(=O)[C@H]2CCCN2C1=O 336553421 352146412 /nfs/dbraw/zinc/14/64/12/352146412.db2.gz PPZINABCSANIJP-MRVPVSSYSA-N 0 0 192.218 0.436 20 30 ACEDRN N#CCN1CCS[C@H]2COCC[C@@H]21 336553062 352146488 /nfs/dbraw/zinc/14/64/88/352146488.db2.gz WWCVDHHAZUMUQZ-IUCAKERBSA-N 0 0 198.291 0.716 20 30 ACEDRN CC(C)(O)[C@H]1CCCN1CC#N 336552819 352146515 /nfs/dbraw/zinc/14/65/15/352146515.db2.gz ZEBRJBSVWFQHLD-MRVPVSSYSA-N 0 0 168.240 0.745 20 30 ACEDRN CC(C)(O)[C@@H]1CCCN1CC#N 336552820 352146541 /nfs/dbraw/zinc/14/65/41/352146541.db2.gz ZEBRJBSVWFQHLD-QMMMGPOBSA-N 0 0 168.240 0.745 20 30 ACEDRN CN(CCC#N)[C@H]1CCCNC1=O 336553629 352146645 /nfs/dbraw/zinc/14/66/45/352146645.db2.gz FPVYJYZGFUBGNU-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN C=C(C)CN1C(=O)[C@@H]2CCCN2C1=O 336553093 352146685 /nfs/dbraw/zinc/14/66/85/352146685.db2.gz MBXANCVZCCIBNQ-QMMMGPOBSA-N 0 0 194.234 0.989 20 30 ACEDRN N#CCN1CCS[C@@H]2COCC[C@@H]21 336553061 352146697 /nfs/dbraw/zinc/14/66/97/352146697.db2.gz WWCVDHHAZUMUQZ-DTWKUNHWSA-N 0 0 198.291 0.716 20 30 ACEDRN CC#CCN1CCC[N@H+](C)CC1 336553682 352146702 /nfs/dbraw/zinc/14/67/02/352146702.db2.gz XABSDNIVLUBDIT-UHFFFAOYSA-N 0 0 166.268 0.647 20 30 ACEDRN C=C(C)CN1C(=O)[C@H]2CCCN2C1=O 336553092 352146735 /nfs/dbraw/zinc/14/67/35/352146735.db2.gz MBXANCVZCCIBNQ-MRVPVSSYSA-N 0 0 194.234 0.989 20 30 ACEDRN CC#CCN1C(=O)CC(C)(C)C1=O 336553157 352146742 /nfs/dbraw/zinc/14/67/42/352146742.db2.gz MKXKHVAPNOJODO-UHFFFAOYSA-N 0 0 179.219 0.795 20 30 ACEDRN C[C@H](O)[C@H]1CCCCN1CC#N 336553845 352147039 /nfs/dbraw/zinc/14/70/39/352147039.db2.gz OHKDNGDWXYCUFG-DTWKUNHWSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@@H](O)[C@@H]1CCCCN1CC#N 336553844 352147184 /nfs/dbraw/zinc/14/71/84/352147184.db2.gz OHKDNGDWXYCUFG-BDAKNGLRSA-N 0 0 168.240 0.745 20 30 ACEDRN C[C@H](O)[C@@H]1CCCCN1CC#N 336553846 352147388 /nfs/dbraw/zinc/14/73/88/352147388.db2.gz OHKDNGDWXYCUFG-IUCAKERBSA-N 0 0 168.240 0.745 20 30 ACEDRN C=C(C)CN1C(=O)CN(C)C1=O 336554060 352147439 /nfs/dbraw/zinc/14/74/39/352147439.db2.gz KMQLMPCAPMRLGY-UHFFFAOYSA-N 0 0 168.196 0.457 20 30 ACEDRN C[C@@H](O)[C@H]1CCCCN1CC#N 336553847 352147564 /nfs/dbraw/zinc/14/75/64/352147564.db2.gz OHKDNGDWXYCUFG-RKDXNWHRSA-N 0 0 168.240 0.745 20 30 ACEDRN CC#CCN1C(=O)C[C@@H](C)C1=O 336555754 352148766 /nfs/dbraw/zinc/14/87/66/352148766.db2.gz NFBXLDANCZPDIU-SSDOTTSWSA-N 0 0 165.192 0.405 20 30 ACEDRN N#CCNC(=O)[C@@H](O)C1CCCCC1 336585211 352149439 /nfs/dbraw/zinc/14/94/39/352149439.db2.gz NAIZLBKMIRRDPB-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN CC#CCN1CCn2cnnc2C1 336612870 352150052 /nfs/dbraw/zinc/15/00/52/352150052.db2.gz NRKQCIVFCRQOEA-UHFFFAOYSA-N 0 0 176.223 0.117 20 30 ACEDRN C=C(C)CN1CCn2cnnc2C1 336612871 352150329 /nfs/dbraw/zinc/15/03/29/352150329.db2.gz NUWJUQLNKMNZAF-UHFFFAOYSA-N 0 0 178.239 0.670 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CCOCC1 336606720 352150400 /nfs/dbraw/zinc/15/04/00/352150400.db2.gz VGXLXGROKSBASN-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN CC(C)[C@H](O)C(=O)NC1(C#N)CCC1 336600624 352150750 /nfs/dbraw/zinc/15/07/50/352150750.db2.gz POPUCBMATVUGDN-QMMMGPOBSA-N 0 0 196.250 0.566 20 30 ACEDRN CN1CCN(CC2(C#N)CC2)CC1=O 336629300 352151214 /nfs/dbraw/zinc/15/12/14/352151214.db2.gz SNIWDIUROKLALH-UHFFFAOYSA-N 0 0 193.250 0.064 20 30 ACEDRN N#C[C@H](NC(=O)CO)C1CCCCC1 336615188 352151303 /nfs/dbraw/zinc/15/13/03/352151303.db2.gz IRDHALRYIUUFFG-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN N#C[C@@H](NC(=O)CO)C1CCCCC1 336615187 352151314 /nfs/dbraw/zinc/15/13/14/352151314.db2.gz IRDHALRYIUUFFG-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN C=C1CCN(CC(=O)N2CCC2)CC1 336617384 352151334 /nfs/dbraw/zinc/15/13/34/352151334.db2.gz KXSJLUGYFWKORY-UHFFFAOYSA-N 0 0 194.278 0.871 20 30 ACEDRN C[C@@H](CC#N)N(C)C(=O)C1CC(=O)C1 336627439 352151364 /nfs/dbraw/zinc/15/13/64/352151364.db2.gz RRWIQRVIIMVQKV-ZETCQYMHSA-N 0 0 194.234 0.726 20 30 ACEDRN C=CCCC(=O)N1CCO[C@@H](C#N)C1 336618981 352151551 /nfs/dbraw/zinc/15/15/51/352151551.db2.gz ZQPUTQDVTCNQFR-VIFPVBQESA-N 0 0 194.234 0.704 20 30 ACEDRN C[C@@H]1NC(=O)N(CCCCC#N)C1=O 348367912 352152073 /nfs/dbraw/zinc/15/20/73/352152073.db2.gz BCYBHJZEQBAKSN-ZETCQYMHSA-N 0 0 195.222 0.621 20 30 ACEDRN N#CCCN1C(=O)[C@@H]2CCCN2C1=O 348361684 352152094 /nfs/dbraw/zinc/15/20/94/352152094.db2.gz PDBIQWQWKCFCOK-ZETCQYMHSA-N 0 0 193.206 0.327 20 30 ACEDRN N#CCCN1C(=O)[C@H]2CCCN2C1=O 348361682 352152152 /nfs/dbraw/zinc/15/21/52/352152152.db2.gz PDBIQWQWKCFCOK-SSDOTTSWSA-N 0 0 193.206 0.327 20 30 ACEDRN C[C@H]1NC(=O)N(CCCCC#N)C1=O 348367911 352152156 /nfs/dbraw/zinc/15/21/56/352152156.db2.gz BCYBHJZEQBAKSN-SSDOTTSWSA-N 0 0 195.222 0.621 20 30 ACEDRN O=c1cn[nH]c(=S)n1N=CC1CC1 379371439 352152952 /nfs/dbraw/zinc/15/29/52/352152952.db2.gz HYTURJHMVLHLSJ-UHFFFAOYSA-N 0 0 196.235 0.171 20 30 ACEDRN N#CC1(CNCc2csnn2)CC1 379371369 352152965 /nfs/dbraw/zinc/15/29/65/352152965.db2.gz HUPPJQQRUWJKKN-UHFFFAOYSA-N 0 0 194.263 0.931 20 30 ACEDRN C[C@@H](O)[C@@H]1CCCN(C(=O)CC#N)C1 409425020 352160664 /nfs/dbraw/zinc/16/06/64/352160664.db2.gz DROUZLRKGWCODB-RKDXNWHRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](O)[C@H]1CCCN(C(=O)CC#N)C1 409425016 352160788 /nfs/dbraw/zinc/16/07/88/352160788.db2.gz DROUZLRKGWCODB-BDAKNGLRSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](O)[C@H]1CCCN(C(=O)CC#N)C1 409425019 352160800 /nfs/dbraw/zinc/16/08/00/352160800.db2.gz DROUZLRKGWCODB-IUCAKERBSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](O)[C@@H]1CCCN(C(=O)CC#N)C1 409425018 352160912 /nfs/dbraw/zinc/16/09/12/352160912.db2.gz DROUZLRKGWCODB-DTWKUNHWSA-N 0 0 196.250 0.519 20 30 ACEDRN CC1([C@@H]2C[C@H]2C=O)COC1 521400807 352163401 /nfs/dbraw/zinc/16/34/01/352163401.db2.gz POIDLTJUMBQABJ-NKWVEPMBSA-N 0 0 140.182 0.858 20 30 ACEDRN C=CC[C@]1(CO)CCNC1=O 521401117 352163532 /nfs/dbraw/zinc/16/35/32/352163532.db2.gz UDXRGMRCAWTLRR-MRVPVSSYSA-N 0 0 155.197 0.061 20 30 ACEDRN CC1([C@@H]2C[C@@H]2C=O)COC1 521400808 352163717 /nfs/dbraw/zinc/16/37/17/352163717.db2.gz POIDLTJUMBQABJ-RNFRBKRXSA-N 0 0 140.182 0.858 20 30 ACEDRN CC1([C@H]2C[C@H]2C=O)COC1 521400803 352163720 /nfs/dbraw/zinc/16/37/20/352163720.db2.gz POIDLTJUMBQABJ-BQBZGAKWSA-N 0 0 140.182 0.858 20 30 ACEDRN CC1([C@H]2C[C@@H]2C=O)COC1 521400809 352163722 /nfs/dbraw/zinc/16/37/22/352163722.db2.gz POIDLTJUMBQABJ-RQJHMYQMSA-N 0 0 140.182 0.858 20 30 ACEDRN CO[C@]1([C@@H]2C[C@@H]2C=O)CCOC1 521401382 352164041 /nfs/dbraw/zinc/16/40/41/352164041.db2.gz XZWRMCXJCDOUBL-IWSPIJDZSA-N 0 0 170.208 0.627 20 30 ACEDRN CC#CCNC(=O)c1nncs1 527532318 352165704 /nfs/dbraw/zinc/16/57/04/352165704.db2.gz MNNSVYLNGOYBQU-UHFFFAOYSA-N 0 0 181.220 0.291 20 30 ACEDRN N#CCC(=O)NCC12CC(CO1)C2 527532313 352165808 /nfs/dbraw/zinc/16/58/08/352165808.db2.gz MMSYKFDDFUWSRD-UHFFFAOYSA-N 0 0 180.207 0.195 20 30 ACEDRN N#CCNC(=O)c1cnn(C2CC2)c1 527533863 352166382 /nfs/dbraw/zinc/16/63/82/352166382.db2.gz QGKZUGQYUZUSFF-UHFFFAOYSA-N 0 0 190.206 0.471 20 30 ACEDRN N#CCC(=O)NCC1CC=CC1 527535943 352167201 /nfs/dbraw/zinc/16/72/01/352167201.db2.gz OKGSUSMROHWTPR-UHFFFAOYSA-N 0 0 164.208 0.982 20 30 ACEDRN C[C@@H]1[C@@H](C(=O)NCC#N)[C@@H]1C1CC1 528328924 352176994 /nfs/dbraw/zinc/17/69/94/352176994.db2.gz IJECOGUMUPMQQO-CNUIFLNQSA-N 0 0 178.235 0.918 20 30 ACEDRN C=CCN1CCO[C@H](COCC)C1 528725984 352180608 /nfs/dbraw/zinc/18/06/08/352180608.db2.gz ZFSYWUZULWNCJG-JTQLQIEISA-N 0 0 185.267 0.910 20 30 ACEDRN C=CCN1CCO[C@@H](COCC)C1 528725985 352180810 /nfs/dbraw/zinc/18/08/10/352180810.db2.gz ZFSYWUZULWNCJG-SNVBAGLBSA-N 0 0 185.267 0.910 20 30 ACEDRN CC#CCN1CCO[C@@H](COCC)C1 528720807 352180904 /nfs/dbraw/zinc/18/09/04/352180904.db2.gz NCADJRMMGJLCJJ-LLVKDONJSA-N 0 0 197.278 0.747 20 30 ACEDRN CCOC[C@@H]1CN(CCC#N)CCO1 528718588 352180997 /nfs/dbraw/zinc/18/09/97/352180997.db2.gz JYHNULYFSZSOSD-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN CCOC[C@H]1CN(CCC#N)CCO1 528718589 352181051 /nfs/dbraw/zinc/18/10/51/352181051.db2.gz JYHNULYFSZSOSD-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN CC#CCN1CCO[C@H](COCC)C1 528720808 352181052 /nfs/dbraw/zinc/18/10/52/352181052.db2.gz NCADJRMMGJLCJJ-NSHDSACASA-N 0 0 197.278 0.747 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ncsc1C 529544933 352182474 /nfs/dbraw/zinc/18/24/74/352182474.db2.gz REWQCDNRBHYSKN-LURJTMIESA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1CC=CC1 529707525 352183390 /nfs/dbraw/zinc/18/33/90/352183390.db2.gz CTPXFKSEDSIJCA-VIFPVBQESA-N 0 0 181.235 0.616 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1CC=CC1 529707524 352183823 /nfs/dbraw/zinc/18/38/23/352183823.db2.gz CTPXFKSEDSIJCA-SECBINFHSA-N 0 0 181.235 0.616 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC12CC(CO1)C2 529875608 352184411 /nfs/dbraw/zinc/18/44/11/352184411.db2.gz IVXALSCMIUHILW-JEUQWKINSA-N 0 0 194.234 0.441 20 30 ACEDRN C[C@H](C#N)C(=O)NCC12CC(CO1)C2 529875609 352184451 /nfs/dbraw/zinc/18/44/51/352184451.db2.gz IVXALSCMIUHILW-ZNFPMYQNSA-N 0 0 194.234 0.441 20 30 ACEDRN C=CCC[N@@H+]1C[C@@H](C(=O)[O-])O[C@H](C)C1 530169164 352186114 /nfs/dbraw/zinc/18/61/14/352186114.db2.gz HHZYNOWJRMQJRB-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C)ONC(=O)c1nncs1 530189164 352186721 /nfs/dbraw/zinc/18/67/21/352186721.db2.gz NMAXFJDJPYLWGB-YFKPBYRVSA-N 0 0 199.235 0.774 20 30 ACEDRN C[C@@H](C#N)CNC(=O)c1nncs1 530187540 352187012 /nfs/dbraw/zinc/18/70/12/352187012.db2.gz SJKMKGRRLGSYPA-YFKPBYRVSA-N 0 0 196.235 0.428 20 30 ACEDRN C[C@H](C#N)CNC(=O)c1nncs1 530187539 352187046 /nfs/dbraw/zinc/18/70/46/352187046.db2.gz SJKMKGRRLGSYPA-RXMQYKEDSA-N 0 0 196.235 0.428 20 30 ACEDRN C=C(C)C[N@@H+]1C[C@@H](C(=O)[O-])O[C@H](C)C1 530170931 352187263 /nfs/dbraw/zinc/18/72/63/352187263.db2.gz XJDPSKIUGHXYGY-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1nncs1 530185857 352187290 /nfs/dbraw/zinc/18/72/90/352187290.db2.gz XMKLDVGYBHAPCG-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN C=C(C)CNC(=O)c1nncs1 530188120 352187363 /nfs/dbraw/zinc/18/73/63/352187363.db2.gz XAVTZOHQZHFVAO-UHFFFAOYSA-N 0 0 183.236 0.844 20 30 ACEDRN CCn1ncc(CNCCC#N)n1 530234771 352187557 /nfs/dbraw/zinc/18/75/57/352187557.db2.gz DQQXRBNIVWZCIG-UHFFFAOYSA-N 0 0 179.227 0.301 20 30 ACEDRN CCn1nncc1CNCCC#N 530234357 352188115 /nfs/dbraw/zinc/18/81/15/352188115.db2.gz BFAQVZSHVJZBRM-UHFFFAOYSA-N 0 0 179.227 0.301 20 30 ACEDRN C[C@H](C#N)c1nnc(CO)s1 536950135 352190138 /nfs/dbraw/zinc/19/01/38/352190138.db2.gz LZUFKBJHFYJDET-SCSAIBSYSA-N 0 0 169.209 0.657 20 30 ACEDRN C[C@@H](C#N)c1nnc(CO)s1 536950128 352190334 /nfs/dbraw/zinc/19/03/34/352190334.db2.gz LZUFKBJHFYJDET-BYPYZUCNSA-N 0 0 169.209 0.657 20 30 ACEDRN C=CCOC[C@H]1CCNC(=O)C1 536952713 352191479 /nfs/dbraw/zinc/19/14/79/352191479.db2.gz HGVTYGVWUHKQFY-QMMMGPOBSA-N 0 0 169.224 0.715 20 30 ACEDRN O=C[C@H]1CNC(=O)c2ccccc21 536958431 352194279 /nfs/dbraw/zinc/19/42/79/352194279.db2.gz KEGSYGBWUXUFTR-SSDOTTSWSA-N 0 0 175.187 0.713 20 30 ACEDRN O=C[C@@H]1CNC(=O)c2ccccc21 536958434 352194314 /nfs/dbraw/zinc/19/43/14/352194314.db2.gz KEGSYGBWUXUFTR-ZETCQYMHSA-N 0 0 175.187 0.713 20 30 ACEDRN C/N=C\c1cn(C[C@@H]2CCOC2)nn1 536960421 352194713 /nfs/dbraw/zinc/19/47/13/352194713.db2.gz VMCOIXSLPLSREU-HDPPJLHVSA-N 0 0 194.238 0.363 20 30 ACEDRN C#Cc1nc(C)c(C)nc1N 575436943 352202767 /nfs/dbraw/zinc/20/27/67/352202767.db2.gz ZOTZDDIHAVUKBU-UHFFFAOYSA-N 0 0 147.181 0.657 20 30 ACEDRN CCOC(=O)c1cnnc(C#N)c1 575436876 352202800 /nfs/dbraw/zinc/20/28/00/352202800.db2.gz UXXYYTAWMNEEJS-UHFFFAOYSA-N 0 0 177.163 0.525 20 30 ACEDRN COC(=O)c1cnnc(C#N)c1 575436565 352202853 /nfs/dbraw/zinc/20/28/53/352202853.db2.gz LPJVTHHTOZNZIX-UHFFFAOYSA-N 0 0 163.136 0.135 20 30 ACEDRN C#CC(=O)NCC1SCCS1 575450843 352211790 /nfs/dbraw/zinc/21/17/90/352211790.db2.gz PEUVLURVQFBWNF-UHFFFAOYSA-N 0 0 187.289 0.542 20 30 ACEDRN N#Cc1cncnc1NC1CSC1 575453708 352221381 /nfs/dbraw/zinc/22/13/81/352221381.db2.gz BGEMXAQSPMCPGW-UHFFFAOYSA-N 0 0 192.247 0.297 20 30 ACEDRN N#Cc1nccc(NC2CSC2)n1 575458335 352236117 /nfs/dbraw/zinc/23/61/17/352236117.db2.gz JZCYJKWMYXCFCT-UHFFFAOYSA-N 0 0 192.247 0.297 20 30 ACEDRN N#Cc1cc(NC2CSC2)ncn1 575458614 352237642 /nfs/dbraw/zinc/23/76/42/352237642.db2.gz AFUUQTPCVWXYOF-UHFFFAOYSA-N 0 0 192.247 0.876 20 30 ACEDRN C#CCNC(=O)C(F)(F)CC 575463611 352256186 /nfs/dbraw/zinc/25/61/86/352256186.db2.gz XZWNFNMBOPOFJR-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN N#CCC(=O)N[C@@H]1C=CCC1 575465983 352265170 /nfs/dbraw/zinc/26/51/70/352265170.db2.gz RBPAZCTWKMLFLZ-SSDOTTSWSA-N 0 0 150.181 0.735 20 30 ACEDRN N#CCC(=O)N[C@H]1C=CCC1 575465984 352265292 /nfs/dbraw/zinc/26/52/92/352265292.db2.gz RBPAZCTWKMLFLZ-ZETCQYMHSA-N 0 0 150.181 0.735 20 30 ACEDRN C#CC(=O)NCCC(C)(C)F 575466634 352267390 /nfs/dbraw/zinc/26/73/90/352267390.db2.gz QWPQHVUHTIEGLB-UHFFFAOYSA-N 0 0 157.188 0.874 20 30 ACEDRN CC(=O)CN1CCC[C@H](C#N)C1 575480440 352305634 /nfs/dbraw/zinc/30/56/34/352305634.db2.gz WBMKVSAZCSSJHK-SECBINFHSA-N 0 0 166.224 0.811 20 30 ACEDRN C#CC(=O)NCC1CC(F)(F)C1 575468879 352277178 /nfs/dbraw/zinc/27/71/78/352277178.db2.gz ZKQZAFAIFNHSTH-UHFFFAOYSA-N 0 0 173.162 0.781 20 30 ACEDRN C#CC(=O)NC/C=C/C1CC1 575477324 352293742 /nfs/dbraw/zinc/29/37/42/352293742.db2.gz JSBZQVYAMVLLSU-ONEGZZNKSA-N 0 0 149.193 0.702 20 30 ACEDRN C#CC(=O)NCc1occc1C 575476621 352293754 /nfs/dbraw/zinc/29/37/54/352293754.db2.gz RNJILYAAONKBAP-UHFFFAOYSA-N 0 0 163.176 0.837 20 30 ACEDRN C#CC(=O)NCc1snnc1C 575476620 352293922 /nfs/dbraw/zinc/29/39/22/352293922.db2.gz OUXANZXETBHCBO-UHFFFAOYSA-N 0 0 181.220 0.096 20 30 ACEDRN C#CC(=O)NC1(C(C)C)CC1 575477323 352293990 /nfs/dbraw/zinc/29/39/90/352293990.db2.gz JQTDPKGGBHEABK-UHFFFAOYSA-N 0 0 151.209 0.924 20 30 ACEDRN N#CCC(=O)N[C@]12CCC[C@H]1C2 575479559 352301126 /nfs/dbraw/zinc/30/11/26/352301126.db2.gz GZYZMDMBLLHGJL-CBAPKCEASA-N 0 0 164.208 0.959 20 30 ACEDRN N#CCC(=O)N[C@@]12CCC[C@@H]1C2 575479561 352301175 /nfs/dbraw/zinc/30/11/75/352301175.db2.gz GZYZMDMBLLHGJL-VXNVDRBHSA-N 0 0 164.208 0.959 20 30 ACEDRN CC(=O)CN1CCC[C@@H](C#N)C1 575480441 352305543 /nfs/dbraw/zinc/30/55/43/352305543.db2.gz WBMKVSAZCSSJHK-VIFPVBQESA-N 0 0 166.224 0.811 20 30 ACEDRN C[C@H]1COC[C@H]1NCC#N 575483571 352322430 /nfs/dbraw/zinc/32/24/30/352322430.db2.gz GEMZZCKVMYAHTI-NKWVEPMBSA-N 0 0 140.186 0.134 20 30 ACEDRN C[C@H]1COC[C@@H]1NC(=O)CC#N 575483842 352324076 /nfs/dbraw/zinc/32/40/76/352324076.db2.gz GPQYJIZXPZMROK-BQBZGAKWSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@H]1COC[C@H]1NC(=O)CC#N 575483860 352324105 /nfs/dbraw/zinc/32/41/05/352324105.db2.gz GPQYJIZXPZMROK-NKWVEPMBSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@@H]1COC[C@@H]1NC(=O)CC#N 575483865 352324230 /nfs/dbraw/zinc/32/42/30/352324230.db2.gz GPQYJIZXPZMROK-RQJHMYQMSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@@H]1COC[C@H]1NC(=O)CC#N 575483863 352324233 /nfs/dbraw/zinc/32/42/33/352324233.db2.gz GPQYJIZXPZMROK-RNFRBKRXSA-N 0 0 168.196 0.051 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1COC[C@@H]1C 575485752 352332875 /nfs/dbraw/zinc/33/28/75/352332875.db2.gz QQTZIGWVKZRAQL-GJMOJQLCSA-N 0 0 182.223 0.297 20 30 ACEDRN C[C@@H]1COC[C@@H]1NC(=O)[C@H](C)C#N 575485754 352332927 /nfs/dbraw/zinc/33/29/27/352332927.db2.gz QQTZIGWVKZRAQL-PRJMDXOYSA-N 0 0 182.223 0.297 20 30 ACEDRN C[C@@H]1COC[C@H]1NC(=O)[C@H](C)C#N 575485750 352332961 /nfs/dbraw/zinc/33/29/61/352332961.db2.gz QQTZIGWVKZRAQL-BWZBUEFSSA-N 0 0 182.223 0.297 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1COC[C@@H]1C 575485751 352333083 /nfs/dbraw/zinc/33/30/83/352333083.db2.gz QQTZIGWVKZRAQL-CSMHCCOUSA-N 0 0 182.223 0.297 20 30 ACEDRN C#CC(=O)NCC1CC(C)C1 575494421 352378040 /nfs/dbraw/zinc/37/80/40/352378040.db2.gz WTFNPUGOZWUOIZ-UHFFFAOYSA-N 0 0 151.209 0.782 20 30 ACEDRN C[C@@H](CF)Nc1ccnc(C#N)n1 575498578 352395725 /nfs/dbraw/zinc/39/57/25/352395725.db2.gz KOADXLBIAWKAMQ-LURJTMIESA-N 0 0 180.186 0.540 20 30 ACEDRN C[C@H](CF)Nc1ccnc(C#N)n1 575498579 352395898 /nfs/dbraw/zinc/39/58/98/352395898.db2.gz KOADXLBIAWKAMQ-ZCFIWIBFSA-N 0 0 180.186 0.540 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@@H]1C=CCC1 575503093 352419908 /nfs/dbraw/zinc/41/99/08/352419908.db2.gz BSMXCFWPXSANCI-HTQZYQBOSA-N 0 0 164.208 0.981 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1C=CCC1 575503095 352420024 /nfs/dbraw/zinc/42/00/24/352420024.db2.gz BSMXCFWPXSANCI-SFYZADRCSA-N 0 0 164.208 0.981 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1C=CCC1 575503094 352420143 /nfs/dbraw/zinc/42/01/43/352420143.db2.gz BSMXCFWPXSANCI-JGVFFNPUSA-N 0 0 164.208 0.981 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@H]1C=CCC1 575503096 352420243 /nfs/dbraw/zinc/42/02/43/352420243.db2.gz BSMXCFWPXSANCI-YUMQZZPRSA-N 0 0 164.208 0.981 20 30 ACEDRN C#CCNC(=O)c1cnc(Cl)n1C 575505969 352433156 /nfs/dbraw/zinc/43/31/56/352433156.db2.gz BHSPOSAAGQMZRZ-UHFFFAOYSA-N 0 0 197.625 0.437 20 30 ACEDRN CC#CC(=O)NCc1nc(C)c[nH]1 575507183 352439927 /nfs/dbraw/zinc/43/99/27/352439927.db2.gz VEBGKEQZZZKTGK-UHFFFAOYSA-N 0 0 177.207 0.358 20 30 ACEDRN Cn1ncc(Cl)c1C(=O)NCC#N 575507951 352444602 /nfs/dbraw/zinc/44/46/02/352444602.db2.gz OBKHYXDEUMCZIK-UHFFFAOYSA-N 0 0 198.613 0.327 20 30 ACEDRN Cn1c(C(=O)NCC#N)cnc1Cl 575509041 352451229 /nfs/dbraw/zinc/45/12/29/352451229.db2.gz UXRVYDAMFFMCGW-UHFFFAOYSA-N 0 0 198.613 0.327 20 30 ACEDRN C#CCNC(=O)c1c(Cl)cnn1C 575509248 352452536 /nfs/dbraw/zinc/45/25/36/352452536.db2.gz VYLZGSRXQSLYKP-UHFFFAOYSA-N 0 0 197.625 0.437 20 30 ACEDRN C#CC1CCN(C(=O)NC)CC1 575513196 352476699 /nfs/dbraw/zinc/47/66/99/352476699.db2.gz JXIVYLSSQOUMJB-UHFFFAOYSA-N 0 0 166.224 0.671 20 30 ACEDRN C#CC1CCN(C(N)=O)CC1 575513330 352477156 /nfs/dbraw/zinc/47/71/56/352477156.db2.gz SUWPVQPNMSLQKI-UHFFFAOYSA-N 0 0 152.197 0.410 20 30 ACEDRN C#CC1CC[NH+](CC(=O)[O-])CC1 575519202 352506101 /nfs/dbraw/zinc/50/61/01/352506101.db2.gz FOCABCVNBANSCR-UHFFFAOYSA-N 0 0 167.208 0.416 20 30 ACEDRN C#C[C@@H]1CCCN(C(=O)[C@@H](C)[NH3+])C1 575519316 352506753 /nfs/dbraw/zinc/50/67/53/352506753.db2.gz KOZDOESYRKRVIQ-RKDXNWHRSA-N 0 0 180.251 0.205 20 30 ACEDRN C#CC1CC[NH+]([C@H](C)C(=O)[O-])CC1 575519490 352507685 /nfs/dbraw/zinc/50/76/85/352507685.db2.gz YPIGRAZKEVJSSY-MRVPVSSYSA-N 0 0 181.235 0.805 20 30 ACEDRN C#C[C@H]1CCC[N@@H+](CC(=O)[O-])C1 575519489 352507717 /nfs/dbraw/zinc/50/77/17/352507717.db2.gz YJTJRGHKUKQUTN-QMMMGPOBSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CC(=O)NCc1nn(C)cc1Cl 575519506 352507838 /nfs/dbraw/zinc/50/78/38/352507838.db2.gz KBDRCRQXDQKVFC-UHFFFAOYSA-N 0 0 197.625 0.323 20 30 ACEDRN C#CC1CC[NH+]([C@@H](C)C(=O)[O-])CC1 575519492 352507857 /nfs/dbraw/zinc/50/78/57/352507857.db2.gz YPIGRAZKEVJSSY-QMMMGPOBSA-N 0 0 181.235 0.805 20 30 ACEDRN C#C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 575519488 352507938 /nfs/dbraw/zinc/50/79/38/352507938.db2.gz YJTJRGHKUKQUTN-MRVPVSSYSA-N 0 0 167.208 0.416 20 30 ACEDRN C#CC(=O)NC[C@@H]1C[C@H]1CC 575519713 352509001 /nfs/dbraw/zinc/50/90/01/352509001.db2.gz SBOFGJDDYRGHNT-SFYZADRCSA-N 0 0 151.209 0.782 20 30 ACEDRN C#CC(=O)N[C@H](CC)C1CC1 575519751 352509103 /nfs/dbraw/zinc/50/91/03/352509103.db2.gz UEVMLBCSZUZMMP-MRVPVSSYSA-N 0 0 151.209 0.924 20 30 ACEDRN C#CC(=O)N[C@@H](CC)C1CC1 575519752 352509294 /nfs/dbraw/zinc/50/92/94/352509294.db2.gz UEVMLBCSZUZMMP-QMMMGPOBSA-N 0 0 151.209 0.924 20 30 ACEDRN CNC(=S)N1CCC[C@@H](C#N)C1 575521322 352516512 /nfs/dbraw/zinc/51/65/12/352516512.db2.gz RPWMZEALWGIEBL-ZETCQYMHSA-N 0 0 183.280 0.726 20 30 ACEDRN CNC(=S)N1CCC[C@H](C#N)C1 575521321 352516781 /nfs/dbraw/zinc/51/67/81/352516781.db2.gz RPWMZEALWGIEBL-SSDOTTSWSA-N 0 0 183.280 0.726 20 30 ACEDRN C#CC(=O)N[C@H]1CCS[C@@H]1C 575530429 352556422 /nfs/dbraw/zinc/55/64/22/352556422.db2.gz INYLKQPUMAMWOQ-RQJHMYQMSA-N 0 0 169.249 0.630 20 30 ACEDRN C#CC(=O)N[C@H]1CCS[C@H]1C 575530399 352556497 /nfs/dbraw/zinc/55/64/97/352556497.db2.gz INYLKQPUMAMWOQ-BQBZGAKWSA-N 0 0 169.249 0.630 20 30 ACEDRN C#CC(=O)N[C@@H]1CCS[C@@H]1C 575530421 352556598 /nfs/dbraw/zinc/55/65/98/352556598.db2.gz INYLKQPUMAMWOQ-RNFRBKRXSA-N 0 0 169.249 0.630 20 30 ACEDRN C#CC(=O)N[C@@H]1CCS[C@H]1C 575530419 352556600 /nfs/dbraw/zinc/55/66/00/352556600.db2.gz INYLKQPUMAMWOQ-NKWVEPMBSA-N 0 0 169.249 0.630 20 30 ACEDRN C#CC(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 575530461 352556641 /nfs/dbraw/zinc/55/66/41/352556641.db2.gz WLBARHFKCHPVHE-HRDYMLBCSA-N 0 0 163.220 0.924 20 30 ACEDRN N#CCNC(=O)[C@@]12CCC[C@@H]1C2 575534753 352575949 /nfs/dbraw/zinc/57/59/49/352575949.db2.gz YKDABFJTMIMWBE-VXNVDRBHSA-N 0 0 164.208 0.816 20 30 ACEDRN CC(F)(F)CNC(=O)CC#N 575542728 352611697 /nfs/dbraw/zinc/61/16/97/352611697.db2.gz ZSFUWVDSGVFXQH-UHFFFAOYSA-N 0 0 162.139 0.671 20 30 ACEDRN C#CC(=O)NCc1cnc(C)o1 575544235 352617652 /nfs/dbraw/zinc/61/76/52/352617652.db2.gz VGMMJNQOJQWSJL-UHFFFAOYSA-N 0 0 164.164 0.232 20 30 ACEDRN C#CC(=O)N[C@@H]1CS[C@@H](C)C1 575545107 352620688 /nfs/dbraw/zinc/62/06/88/352620688.db2.gz ZNLAEWZOBUDVJS-BQBZGAKWSA-N 0 0 169.249 0.630 20 30 ACEDRN C#CC(=O)N[C@@H]1CS[C@H](C)C1 575545111 352620774 /nfs/dbraw/zinc/62/07/74/352620774.db2.gz ZNLAEWZOBUDVJS-RQJHMYQMSA-N 0 0 169.249 0.630 20 30 ACEDRN C#CC(=O)N[C@H]1CS[C@@H](C)C1 575545108 352620843 /nfs/dbraw/zinc/62/08/43/352620843.db2.gz ZNLAEWZOBUDVJS-NKWVEPMBSA-N 0 0 169.249 0.630 20 30 ACEDRN N#Cc1nccnc1NC1CSC1 575548352 352630689 /nfs/dbraw/zinc/63/06/89/352630689.db2.gz CVDPQHMYPRBRBF-UHFFFAOYSA-N 0 0 192.247 0.876 20 30 ACEDRN N#Cc1cnccc1NC1CSC1 575548592 352632162 /nfs/dbraw/zinc/63/21/62/352632162.db2.gz DTRFPNMMLFGUEQ-UHFFFAOYSA-N 0 0 191.259 0.902 20 30 ACEDRN N#Cc1cc(NC2CSC2)ccn1 575550128 352637462 /nfs/dbraw/zinc/63/74/62/352637462.db2.gz PADMJAKLFSRKKX-UHFFFAOYSA-N 0 0 191.259 0.902 20 30 ACEDRN N#Cc1cncc(NC2CSC2)n1 575551713 352642856 /nfs/dbraw/zinc/64/28/56/352642856.db2.gz YFTXNMKLEFXEFA-UHFFFAOYSA-N 0 0 192.247 0.876 20 30 ACEDRN C=C1CN(C(=O)c2c[nH]nc2C)C1 575567178 352709840 /nfs/dbraw/zinc/70/98/40/352709840.db2.gz LWXVMBORGCADRT-UHFFFAOYSA-N 0 0 177.207 0.730 20 30 ACEDRN C[C@]1(C#N)CC[N@H+](CC(=O)[O-])C1 575571642 352731701 /nfs/dbraw/zinc/73/17/01/352731701.db2.gz KCAAJDXTSCROCB-MRVPVSSYSA-N 0 0 168.196 0.307 20 30 ACEDRN C[C@@]1(C#N)CC[N@H+](CC(=O)[O-])C1 575571646 352731789 /nfs/dbraw/zinc/73/17/89/352731789.db2.gz KCAAJDXTSCROCB-QMMMGPOBSA-N 0 0 168.196 0.307 20 30 ACEDRN N#C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 575572542 352736771 /nfs/dbraw/zinc/73/67/71/352736771.db2.gz PGDANEFGRQABOL-ZETCQYMHSA-N 0 0 168.196 0.307 20 30 ACEDRN N#C[C@H]1CCC[N@@H+](CC(=O)[O-])C1 575572541 352736948 /nfs/dbraw/zinc/73/69/48/352736948.db2.gz PGDANEFGRQABOL-SSDOTTSWSA-N 0 0 168.196 0.307 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1nc[nH]n1 575574628 352747260 /nfs/dbraw/zinc/74/72/60/352747260.db2.gz JUIMZPQFKXQOMT-RXMQYKEDSA-N 0 0 179.183 0.293 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1nc[nH]n1 575574629 352747459 /nfs/dbraw/zinc/74/74/59/352747459.db2.gz JUIMZPQFKXQOMT-YFKPBYRVSA-N 0 0 179.183 0.293 20 30 ACEDRN CCN1C[C@H](CS)OC1=O 575577105 352759802 /nfs/dbraw/zinc/75/98/02/352759802.db2.gz FDJIGRKVAQNCSP-RXMQYKEDSA-N 0 0 161.226 0.757 20 30 ACEDRN CCN1C[C@@H](CS)OC1=O 575577109 352760110 /nfs/dbraw/zinc/76/01/10/352760110.db2.gz FDJIGRKVAQNCSP-YFKPBYRVSA-N 0 0 161.226 0.757 20 30 ACEDRN O=CCc1cn2c(n1)CCCC2 575578568 352768553 /nfs/dbraw/zinc/76/85/53/352768553.db2.gz DKRZPDRPQIIHRS-UHFFFAOYSA-N 0 0 164.208 0.961 20 30 ACEDRN N#Cc1ccc(Br)n1N 575624064 352867461 /nfs/dbraw/zinc/86/74/61/352867461.db2.gz MSDFKMXVRJIEGH-UHFFFAOYSA-N 0 0 186.012 0.836 20 30 ACEDRN N#Cc1c(Br)ccn1N 575624063 352867485 /nfs/dbraw/zinc/86/74/85/352867485.db2.gz MQHNDOHBHGHMNJ-UHFFFAOYSA-N 0 0 186.012 0.836 20 30 ACEDRN C#Cc1cccn(C)c1=O 575624207 352868280 /nfs/dbraw/zinc/86/82/80/352868280.db2.gz RONRZTHFOPDXIJ-UHFFFAOYSA-N 0 0 133.150 0.367 20 30 ACEDRN O=c1cc(O)c2c([nH]1)CCC2 575624261 352868403 /nfs/dbraw/zinc/86/84/03/352868403.db2.gz WTLOTBLLNSARLS-UHFFFAOYSA-N 0 0 151.165 0.513 20 30 ACEDRN C[C@@H](CO)CNC(=O)CC1(C#N)CC1 590303526 352912730 /nfs/dbraw/zinc/91/27/30/352912730.db2.gz HVYCVPUIJCXVRQ-MRVPVSSYSA-N 0 0 196.250 0.425 20 30 ACEDRN C[C@H](CO)CNC(=O)CC1(C#N)CC1 590303528 352912894 /nfs/dbraw/zinc/91/28/94/352912894.db2.gz HVYCVPUIJCXVRQ-QMMMGPOBSA-N 0 0 196.250 0.425 20 30 ACEDRN C[C@@H](O)C(=O)N(C)CC(C)(C)C#N 590493407 352913131 /nfs/dbraw/zinc/91/31/31/352913131.db2.gz NGBRBYOLFYOGPQ-SSDOTTSWSA-N 0 0 184.239 0.375 20 30 ACEDRN CN(CC(C)(C)C#N)C(=O)C(C)(C)O 590493701 352913163 /nfs/dbraw/zinc/91/31/63/352913163.db2.gz XFQIAYBRLZDGIE-UHFFFAOYSA-N 0 0 198.266 0.765 20 30 ACEDRN C[C@H](O)C(=O)N(C)CC(C)(C)C#N 590493408 352913252 /nfs/dbraw/zinc/91/32/52/352913252.db2.gz NGBRBYOLFYOGPQ-ZETCQYMHSA-N 0 0 184.239 0.375 20 30 ACEDRN CN(CC(C)(C)C#N)C(=O)CC#N 590494860 352913257 /nfs/dbraw/zinc/91/32/57/352913257.db2.gz MFFBJQARBMXPPI-UHFFFAOYSA-N 0 0 179.223 0.908 20 30 ACEDRN COCC(=O)N(C)CC(C)(C)C#N 590495155 352913507 /nfs/dbraw/zinc/91/35/07/352913507.db2.gz IVWNTVXEIMUIKF-UHFFFAOYSA-N 0 0 184.239 0.641 20 30 ACEDRN CC#CCN(C)C(=O)CC(=O)OCC 590531452 352913984 /nfs/dbraw/zinc/91/39/84/352913984.db2.gz SJFWNGUPTOKMEU-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(C)(F)F 590505994 352914013 /nfs/dbraw/zinc/91/40/13/352914013.db2.gz YVSPHKDEKOHANI-RXMQYKEDSA-N 0 0 176.166 0.917 20 30 ACEDRN CN(CCC#N)c1ncnn1C 590568569 352914049 /nfs/dbraw/zinc/91/40/49/352914049.db2.gz FZDYXFNMPCSVAB-UHFFFAOYSA-N 0 0 165.200 0.165 20 30 ACEDRN C[C@@H](C#N)CN(C)c1ncnn1C 590571861 352914219 /nfs/dbraw/zinc/91/42/19/352914219.db2.gz GVEYPFYMYIXRRH-ZETCQYMHSA-N 0 0 179.227 0.411 20 30 ACEDRN C[C@H](C#N)CN(C)c1ncnn1C 590571853 352914229 /nfs/dbraw/zinc/91/42/29/352914229.db2.gz GVEYPFYMYIXRRH-SSDOTTSWSA-N 0 0 179.227 0.411 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC(C)(F)F 590506002 352914235 /nfs/dbraw/zinc/91/42/35/352914235.db2.gz YVSPHKDEKOHANI-YFKPBYRVSA-N 0 0 176.166 0.917 20 30 ACEDRN CCOC1CN(C(=O)CCCC#N)C1 590531695 352914257 /nfs/dbraw/zinc/91/42/57/352914257.db2.gz MLDYBMQKQYYOJK-UHFFFAOYSA-N 0 0 196.250 0.928 20 30 ACEDRN N#CCN(CC#N)C(=O)c1ccoc1 590505873 352914321 /nfs/dbraw/zinc/91/43/21/352914321.db2.gz QQSAJHSGDOIHIB-UHFFFAOYSA-N 0 0 189.174 0.769 20 30 ACEDRN CCn1c(OC)c(C#N)ccc1=O 590584872 352914408 /nfs/dbraw/zinc/91/44/08/352914408.db2.gz OAKRQRMHHZRCQV-UHFFFAOYSA-N 0 0 178.191 0.748 20 30 ACEDRN N#Cc1nccc(Nc2cn[nH]c2)n1 590570821 352914437 /nfs/dbraw/zinc/91/44/37/352914437.db2.gz CWUVXGDBLBLZPL-UHFFFAOYSA-N 0 0 186.178 0.237 20 30 ACEDRN Cc1nocc1Cn1cnc(C#N)n1 590596401 352914747 /nfs/dbraw/zinc/91/47/47/352914747.db2.gz RZVMXURMJMAVRC-UHFFFAOYSA-N 0 0 189.178 0.495 20 30 ACEDRN C=CCOCC(=O)Nc1ncccn1 591424340 352916130 /nfs/dbraw/zinc/91/61/30/352916130.db2.gz JYMZMZGNKSKLCG-UHFFFAOYSA-N 0 0 193.206 0.618 20 30 ACEDRN Cc1noc([C@@H](C)NCCC#N)n1 591728774 352916640 /nfs/dbraw/zinc/91/66/40/352916640.db2.gz ICAZRYNIVSWHTI-ZCFIWIBFSA-N 0 0 180.211 0.942 20 30 ACEDRN CC(C)(C)C(=O)NCCNCCC#N 591730583 352916719 /nfs/dbraw/zinc/91/67/19/352916719.db2.gz MWQCYDUDVINZCX-UHFFFAOYSA-N 0 0 197.282 0.652 20 30 ACEDRN CC(C)OC(=O)CCNCCC#N 591723872 352916805 /nfs/dbraw/zinc/91/68/05/352916805.db2.gz NPUDVNCEPZJLSD-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN CC(C)N1C[C@@H](NCCC#N)CC1=O 591732539 352917108 /nfs/dbraw/zinc/91/71/08/352917108.db2.gz MPOUZHYKJRJNDD-VIFPVBQESA-N 0 0 195.266 0.499 20 30 ACEDRN N#CCCNCCOC[C@@H]1CCCO1 591740089 352917150 /nfs/dbraw/zinc/91/71/50/352917150.db2.gz TVXLDPRUIZSWHV-JTQLQIEISA-N 0 0 198.266 0.685 20 30 ACEDRN CC(C)N1CC[C@H](NCCC#N)C1=O 591742552 352917282 /nfs/dbraw/zinc/91/72/82/352917282.db2.gz ZHPWKPNIFAYMCP-VIFPVBQESA-N 0 0 195.266 0.499 20 30 ACEDRN N#CCCNCCOC[C@@H]1CCOC1 591734923 352917373 /nfs/dbraw/zinc/91/73/73/352917373.db2.gz LABYVMHWMXRSBW-SNVBAGLBSA-N 0 0 198.266 0.543 20 30 ACEDRN CC(C)N1C[C@H](NCCC#N)CC1=O 591732538 352917397 /nfs/dbraw/zinc/91/73/97/352917397.db2.gz MPOUZHYKJRJNDD-SECBINFHSA-N 0 0 195.266 0.499 20 30 ACEDRN N#CCCNCCOC[C@H]1CCOC1 591734922 352917486 /nfs/dbraw/zinc/91/74/86/352917486.db2.gz LABYVMHWMXRSBW-JTQLQIEISA-N 0 0 198.266 0.543 20 30 ACEDRN C[C@@H](NCCC#N)[C@H]1CN(C)CCO1 591756665 352917819 /nfs/dbraw/zinc/91/78/19/352917819.db2.gz NSNSTWFDKAGRJT-NXEZZACHSA-N 0 0 197.282 0.209 20 30 ACEDRN C[C@@H](NCCC#N)[C@@H]1CN(C)CCO1 591756668 352917788 /nfs/dbraw/zinc/91/77/88/352917788.db2.gz NSNSTWFDKAGRJT-ZJUUUORDSA-N 0 0 197.282 0.209 20 30 ACEDRN CCC(=O)N1CC[C@H](NCCC#N)C1 591754195 352917849 /nfs/dbraw/zinc/91/78/49/352917849.db2.gz HKOPXPYHMRXOTE-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN C[C@H](NCCC#N)[C@@H]1CN(C)CCO1 591756666 352917881 /nfs/dbraw/zinc/91/78/81/352917881.db2.gz NSNSTWFDKAGRJT-UWVGGRQHSA-N 0 0 197.282 0.209 20 30 ACEDRN CCn1ccc(CNCCC#N)n1 591770765 352918368 /nfs/dbraw/zinc/91/83/68/352918368.db2.gz WOCWLCZTAKOVMG-UHFFFAOYSA-N 0 0 178.239 0.906 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H]1CCC[C@H]1O 593739832 352919015 /nfs/dbraw/zinc/91/90/15/352919015.db2.gz KMZHPAVPLQOLOK-DJLDLDEBSA-N 0 0 196.250 0.566 20 30 ACEDRN C=CCOCC(=O)NCc1cocn1 593747666 352919109 /nfs/dbraw/zinc/91/91/09/352919109.db2.gz DBOFLTLIZKBGHZ-UHFFFAOYSA-N 0 0 196.206 0.493 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CC[C@@H](O)[C@H]1C 593737334 352919123 /nfs/dbraw/zinc/91/91/23/352919123.db2.gz ITARWSBENUVNFR-IWSPIJDZSA-N 0 0 196.250 0.518 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CC[C@@H](O)[C@H]1C 593737329 352919166 /nfs/dbraw/zinc/91/91/66/352919166.db2.gz ITARWSBENUVNFR-HRDYMLBCSA-N 0 0 196.250 0.518 20 30 ACEDRN CC(C)Cn1cc(CNCC#N)nn1 594650846 352919825 /nfs/dbraw/zinc/91/98/25/352919825.db2.gz YUYHUOIUHAVHGJ-UHFFFAOYSA-N 0 0 193.254 0.547 20 30 ACEDRN CCCCn1cc(CNCC#N)nn1 594649253 352919874 /nfs/dbraw/zinc/91/98/74/352919874.db2.gz HYYIMYDZLREJFW-UHFFFAOYSA-N 0 0 193.254 0.691 20 30 ACEDRN CC(C)(C)n1cc(CNCC#N)nn1 594651645 352919894 /nfs/dbraw/zinc/91/98/94/352919894.db2.gz FDZHNTBCVRFXAZ-UHFFFAOYSA-N 0 0 193.254 0.646 20 30 ACEDRN C=CCn1cc(CSCCO)nn1 594647286 352919899 /nfs/dbraw/zinc/91/98/99/352919899.db2.gz GILIXXPMCMETFZ-UHFFFAOYSA-N 0 0 199.279 0.690 20 30 ACEDRN COCCN(CC#N)Cc1cc[nH]n1 595523070 352920309 /nfs/dbraw/zinc/92/03/09/352920309.db2.gz GYJCQIGZPNNAJR-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN C=C(C)CN[C@@](C)(CO)C(=O)OC 595525903 352920377 /nfs/dbraw/zinc/92/03/77/352920377.db2.gz HEMPDOASEIUNDU-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCCN[C@@](C)(CO)C(=O)OC 595525987 352920444 /nfs/dbraw/zinc/92/04/44/352920444.db2.gz FZARYRVJSQXOCM-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN C=C(C)CN[C@](C)(CO)C(=O)OC 595525902 352920499 /nfs/dbraw/zinc/92/04/99/352920499.db2.gz HEMPDOASEIUNDU-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCCN[C@](C)(CO)C(=O)OC 595525986 352920605 /nfs/dbraw/zinc/92/06/05/352920605.db2.gz FZARYRVJSQXOCM-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN COCCN(CC#N)Cc1cn[nH]c1 595522459 352920633 /nfs/dbraw/zinc/92/06/33/352920633.db2.gz CICZTHXYZHLVIV-UHFFFAOYSA-N 0 0 194.238 0.382 20 30 ACEDRN C[C@H](O)CN(C1CC1)[C@H](C)C#N 595710707 352920918 /nfs/dbraw/zinc/92/09/18/352920918.db2.gz VAQQRPZWDOFLRD-SFYZADRCSA-N 0 0 168.240 0.744 20 30 ACEDRN C[C@@H](C#N)N(C[C@@H](C)O)C1CC1 595710706 352920921 /nfs/dbraw/zinc/92/09/21/352920921.db2.gz VAQQRPZWDOFLRD-JGVFFNPUSA-N 0 0 168.240 0.744 20 30 ACEDRN C[C@H](C#N)N(CCOCCO)C1CC1 595711312 352920996 /nfs/dbraw/zinc/92/09/96/352920996.db2.gz XZNUFPXCVNIXRZ-SECBINFHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@H](O)CN(C1CC1)[C@@H](C)C#N 595710708 352921048 /nfs/dbraw/zinc/92/10/48/352921048.db2.gz VAQQRPZWDOFLRD-YUMQZZPRSA-N 0 0 168.240 0.744 20 30 ACEDRN C[C@@H](C#N)N(CCOCCO)C1CC1 595711313 352921064 /nfs/dbraw/zinc/92/10/64/352921064.db2.gz XZNUFPXCVNIXRZ-VIFPVBQESA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H](O)CN(C1CC1)[C@H](C)C#N 595710705 352921087 /nfs/dbraw/zinc/92/10/87/352921087.db2.gz VAQQRPZWDOFLRD-HTQZYQBOSA-N 0 0 168.240 0.744 20 30 ACEDRN CCN(CCn1cncn1)[C@@H](C)C#N 595814387 352922053 /nfs/dbraw/zinc/92/20/53/352922053.db2.gz UXPZOLYZQMBCGG-VIFPVBQESA-N 0 0 193.254 0.512 20 30 ACEDRN CCN(CCn1cncn1)[C@H](C)C#N 595814386 352922059 /nfs/dbraw/zinc/92/20/59/352922059.db2.gz UXPZOLYZQMBCGG-SECBINFHSA-N 0 0 193.254 0.512 20 30 ACEDRN Cn1ncn(CC2(CC#N)CC2)c1=O 596024784 352922941 /nfs/dbraw/zinc/92/29/41/352922941.db2.gz ZDGMERJCDQIVSQ-UHFFFAOYSA-N 0 0 192.222 0.276 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(C)(C)C#N 597489456 352923601 /nfs/dbraw/zinc/92/36/01/352923601.db2.gz KMAKNXLYQJDSBW-SSDOTTSWSA-N 0 0 182.223 0.199 20 30 ACEDRN CC(C)(C#N)CNC(=O)c1ncc[nH]1 597489767 352923614 /nfs/dbraw/zinc/92/36/14/352923614.db2.gz NLWDPOZIGXYSCQ-UHFFFAOYSA-N 0 0 192.222 0.689 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(C)(C)C#N 597489256 352923623 /nfs/dbraw/zinc/92/36/23/352923623.db2.gz HAEMJQXZSLTDFZ-JTQLQIEISA-N 0 0 196.250 0.589 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(C)(C)C#N 597489457 352923646 /nfs/dbraw/zinc/92/36/46/352923646.db2.gz KMAKNXLYQJDSBW-ZETCQYMHSA-N 0 0 182.223 0.199 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@H](O)C1CC1 597489472 352923666 /nfs/dbraw/zinc/92/36/66/352923666.db2.gz LDPQEVRIOJAQFD-MRVPVSSYSA-N 0 0 196.250 0.423 20 30 ACEDRN CC(C)(C#N)CNC(=O)[C@@H](O)C1CC1 597489473 352923674 /nfs/dbraw/zinc/92/36/74/352923674.db2.gz LDPQEVRIOJAQFD-QMMMGPOBSA-N 0 0 196.250 0.423 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(C)(C)C#N 597489257 352923675 /nfs/dbraw/zinc/92/36/75/352923675.db2.gz HAEMJQXZSLTDFZ-SNVBAGLBSA-N 0 0 196.250 0.589 20 30 ACEDRN CSCCCn1cc(C#N)nn1 603335203 352925391 /nfs/dbraw/zinc/92/53/91/352925391.db2.gz ZQVUDQLPJCBZAH-UHFFFAOYSA-N 0 0 182.252 0.903 20 30 ACEDRN N#Cc1cn(CCF)nn1 603335403 352925419 /nfs/dbraw/zinc/92/54/19/352925419.db2.gz LBRHEJBJEKCWHA-UHFFFAOYSA-N 0 0 140.121 0.119 20 30 ACEDRN C=C(C)Cn1cc(C#N)nn1 603334404 352925433 /nfs/dbraw/zinc/92/54/33/352925433.db2.gz RHWLHXBTQQVSSG-UHFFFAOYSA-N 0 0 148.169 0.726 20 30 ACEDRN COCCCCn1cc(C#N)nn1 603335224 352925461 /nfs/dbraw/zinc/92/54/61/352925461.db2.gz ISOWLEXCCAZAQA-UHFFFAOYSA-N 0 0 180.211 0.576 20 30 ACEDRN CCCCOCCn1cc(C#N)nn1 603334409 352925470 /nfs/dbraw/zinc/92/54/70/352925470.db2.gz RNQMLBUUINIFNE-UHFFFAOYSA-N 0 0 194.238 0.966 20 30 ACEDRN C=CCOCCn1cc(C#N)nn1 603335221 352925476 /nfs/dbraw/zinc/92/54/76/352925476.db2.gz IOVHUTYAYRPWCW-UHFFFAOYSA-N 0 0 178.195 0.352 20 30 ACEDRN N#Cc1cn(CCC2CC2)nn1 603335223 352925493 /nfs/dbraw/zinc/92/54/93/352925493.db2.gz IQMTZMIGAKZKDW-UHFFFAOYSA-N 0 0 162.196 0.950 20 30 ACEDRN C[C@@H](CO)Cn1ccc(C#N)cc1=O 603349857 352925947 /nfs/dbraw/zinc/92/59/47/352925947.db2.gz ZAKBFOUBLLULQE-MRVPVSSYSA-N 0 0 192.218 0.348 20 30 ACEDRN CC(C)(O)Cn1ccc(C#N)cc1=O 603349565 352925952 /nfs/dbraw/zinc/92/59/52/352925952.db2.gz VYQRFBPLRLMFRT-UHFFFAOYSA-N 0 0 192.218 0.491 20 30 ACEDRN C[C@H](CO)Cn1ccc(C#N)cc1=O 603349859 352925955 /nfs/dbraw/zinc/92/59/55/352925955.db2.gz ZAKBFOUBLLULQE-QMMMGPOBSA-N 0 0 192.218 0.348 20 30 ACEDRN CC#CCN(C)CC(=O)N1CCCC1 607725867 352926538 /nfs/dbraw/zinc/92/65/38/352926538.db2.gz WNQPBMIPCYBTMV-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN CC#CCN(C)Cc1cnn(C)c1 607725550 352926762 /nfs/dbraw/zinc/92/67/62/352926762.db2.gz IOWVCRGOANBLOC-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN N#CCCN1CCC[C@@H](CC(N)=O)C1 610452524 352927040 /nfs/dbraw/zinc/92/70/40/352927040.db2.gz REHQTBAMDCHJTM-VIFPVBQESA-N 0 0 195.266 0.487 20 30 ACEDRN N#C[C@H]1COCCN1Cc1ccno1 610433210 352927029 /nfs/dbraw/zinc/92/70/29/352927029.db2.gz YGWYCOLVQZHSRF-QMMMGPOBSA-N 0 0 193.206 0.399 20 30 ACEDRN N#CCCN1CCC[C@H](CC(N)=O)C1 610452523 352927088 /nfs/dbraw/zinc/92/70/88/352927088.db2.gz REHQTBAMDCHJTM-SECBINFHSA-N 0 0 195.266 0.487 20 30 ACEDRN N#C[C@@H]1COCCN1CCCCCO 610433420 352927097 /nfs/dbraw/zinc/92/70/97/352927097.db2.gz RKOWDRRBEXLQOP-SNVBAGLBSA-N 0 0 198.266 0.373 20 30 ACEDRN CCOCCCN1CCOC[C@H]1C#N 610433202 352927101 /nfs/dbraw/zinc/92/71/01/352927101.db2.gz MVTQTZZNSLQPDV-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN CCOCCCN1CCOC[C@@H]1C#N 610433201 352927104 /nfs/dbraw/zinc/92/71/04/352927104.db2.gz MVTQTZZNSLQPDV-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C[C@@H](C(=O)N(CC#N)CC#N)C1CC1 610483628 352927125 /nfs/dbraw/zinc/92/71/25/352927125.db2.gz WGGWJVVRXDYDOY-MRVPVSSYSA-N 0 0 191.234 0.908 20 30 ACEDRN N#CCCN1CCOC[C@@H]1C#N 610433429 352927144 /nfs/dbraw/zinc/92/71/44/352927144.db2.gz YBCKNGIWRBJKID-QMMMGPOBSA-N 0 0 165.196 0.124 20 30 ACEDRN COCCCCN1CCOC[C@H]1C#N 610433206 352927148 /nfs/dbraw/zinc/92/71/48/352927148.db2.gz RFVPVDYKQRECLZ-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN CC(C)N(C)C(=O)[C@H](C)N(C)CC#N 610481080 352927179 /nfs/dbraw/zinc/92/71/79/352927179.db2.gz ULQHKMHRLWIEFX-VIFPVBQESA-N 0 0 197.282 0.697 20 30 ACEDRN N#C[C@@H]1COCCN1Cc1ccno1 610433209 352927189 /nfs/dbraw/zinc/92/71/89/352927189.db2.gz YGWYCOLVQZHSRF-MRVPVSSYSA-N 0 0 193.206 0.399 20 30 ACEDRN COCCCCN1CCOC[C@@H]1C#N 610433205 352927194 /nfs/dbraw/zinc/92/71/94/352927194.db2.gz RFVPVDYKQRECLZ-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN N#C[C@H]1COCCN1CCCCCO 610433417 352927200 /nfs/dbraw/zinc/92/72/00/352927200.db2.gz RKOWDRRBEXLQOP-JTQLQIEISA-N 0 0 198.266 0.373 20 30 ACEDRN CC(C)N(C)C(=O)[C@@H](C)N(C)CC#N 610481078 352927209 /nfs/dbraw/zinc/92/72/09/352927209.db2.gz ULQHKMHRLWIEFX-SECBINFHSA-N 0 0 197.282 0.697 20 30 ACEDRN C[C@H](C(=O)N(CC#N)CC#N)C1CC1 610483629 352927216 /nfs/dbraw/zinc/92/72/16/352927216.db2.gz WGGWJVVRXDYDOY-QMMMGPOBSA-N 0 0 191.234 0.908 20 30 ACEDRN CC1(C)CN(CC#N)CCN1CC#N 610433271 352927242 /nfs/dbraw/zinc/92/72/42/352927242.db2.gz URCBNVLRGKAUNT-UHFFFAOYSA-N 0 0 192.266 0.430 20 30 ACEDRN N#CCCCN1CCOC[C@H]1C#N 610433211 352927267 /nfs/dbraw/zinc/92/72/67/352927267.db2.gz YMUXCPFTIYMHET-SECBINFHSA-N 0 0 179.223 0.515 20 30 ACEDRN N#CCCCN1CCOC[C@@H]1C#N 610433212 352927307 /nfs/dbraw/zinc/92/73/07/352927307.db2.gz YMUXCPFTIYMHET-VIFPVBQESA-N 0 0 179.223 0.515 20 30 ACEDRN N#CCCN1CCOC[C@H]1C#N 610433427 352927311 /nfs/dbraw/zinc/92/73/11/352927311.db2.gz YBCKNGIWRBJKID-MRVPVSSYSA-N 0 0 165.196 0.124 20 30 ACEDRN C[C@@H](C#N)C(=O)N(CCO)CC1CC1 611137890 352927590 /nfs/dbraw/zinc/92/75/90/352927590.db2.gz GXWPHFNVHQYJBQ-QMMMGPOBSA-N 0 0 196.250 0.377 20 30 ACEDRN C=C(C)[C@@H](CC(=O)NCC#N)OCC 611114968 352927627 /nfs/dbraw/zinc/92/76/27/352927627.db2.gz AWMHHYOIXTYSFR-SECBINFHSA-N 0 0 196.250 0.997 20 30 ACEDRN Cc1ncc(C(=O)NC2(C#N)CC2)[nH]1 611112905 352927634 /nfs/dbraw/zinc/92/76/34/352927634.db2.gz BVOCPYIRSSPUKY-UHFFFAOYSA-N 0 0 190.206 0.504 20 30 ACEDRN COCC(C)(C)C(=O)NC[C@@H](C)C#N 611115615 352927663 /nfs/dbraw/zinc/92/76/63/352927663.db2.gz KJXCTFGXPPZZNV-QMMMGPOBSA-N 0 0 198.266 0.935 20 30 ACEDRN Cn1ccnc1[C@@H]1CCN(CC#N)C1 611140140 352927715 /nfs/dbraw/zinc/92/77/15/352927715.db2.gz IVHABANVCPVHCF-SECBINFHSA-N 0 0 190.250 0.733 20 30 ACEDRN CCCNC(=O)Cn1ccc(C#N)c1 611115027 352927742 /nfs/dbraw/zinc/92/77/42/352927742.db2.gz TUFDCIGOHWDSCD-UHFFFAOYSA-N 0 0 191.234 0.886 20 30 ACEDRN CN(CC#N)C(=O)C[C@@](C)(O)C1CC1 611114944 352927745 /nfs/dbraw/zinc/92/77/45/352927745.db2.gz CTDQXUKGYLPFPE-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN C=C(C)[C@H](CC(=O)NCC#N)OCC 611114969 352927756 /nfs/dbraw/zinc/92/77/56/352927756.db2.gz AWMHHYOIXTYSFR-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN COCC(C)(C)C(=O)NC[C@H](C)C#N 611115614 352927775 /nfs/dbraw/zinc/92/77/75/352927775.db2.gz KJXCTFGXPPZZNV-MRVPVSSYSA-N 0 0 198.266 0.935 20 30 ACEDRN CCN(CC#N)C(=O)c1c[nH]c(C)n1 611112754 352927812 /nfs/dbraw/zinc/92/78/12/352927812.db2.gz SWPBWAVTLDXMAB-UHFFFAOYSA-N 0 0 192.222 0.704 20 30 ACEDRN CCN(CC#CCOC)CCC#N 611140359 352927824 /nfs/dbraw/zinc/92/78/24/352927824.db2.gz VTCUQWPFFMZCCI-UHFFFAOYSA-N 0 0 180.251 0.872 20 30 ACEDRN CN(CC#N)C(=O)C[C@](C)(O)C1CC1 611114943 352927831 /nfs/dbraw/zinc/92/78/31/352927831.db2.gz CTDQXUKGYLPFPE-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN Cn1ccnc1[C@H]1CCN(CC#N)C1 611140141 352927843 /nfs/dbraw/zinc/92/78/43/352927843.db2.gz IVHABANVCPVHCF-VIFPVBQESA-N 0 0 190.250 0.733 20 30 ACEDRN C[C@H](C#N)C(=O)N(CCO)CC1CC1 611137889 352927850 /nfs/dbraw/zinc/92/78/50/352927850.db2.gz GXWPHFNVHQYJBQ-MRVPVSSYSA-N 0 0 196.250 0.377 20 30 ACEDRN N#Cc1ccn(CC2(CO)COC2)c1 611115013 352927855 /nfs/dbraw/zinc/92/78/55/352927855.db2.gz CCFDPFBYUWGSAT-UHFFFAOYSA-N 0 0 192.218 0.369 20 30 ACEDRN CCC[C@](C)(O)C(=O)N[C@@H](C#N)CC 611148401 352927865 /nfs/dbraw/zinc/92/78/65/352927865.db2.gz IISXAHDXHBJPTE-SCZZXKLOSA-N 0 0 198.266 0.956 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@@](C)(O)C1CC1 611114830 352927876 /nfs/dbraw/zinc/92/78/76/352927876.db2.gz QEWZJXLPZQPPHK-OIBJUYFYSA-N 0 0 196.250 0.566 20 30 ACEDRN Cn1ncnc1Cn1ccc(C#N)c1 611115021 352927907 /nfs/dbraw/zinc/92/79/07/352927907.db2.gz OIPASAABYBQSSH-UHFFFAOYSA-N 0 0 187.206 0.537 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@](C)(O)C1CC1 611114832 352927946 /nfs/dbraw/zinc/92/79/46/352927946.db2.gz QEWZJXLPZQPPHK-XVKPBYJWSA-N 0 0 196.250 0.566 20 30 ACEDRN CN(CCC#N)C[C@H]1CCC[C@@H]1O 611101465 352927950 /nfs/dbraw/zinc/92/79/50/352927950.db2.gz RWQPBRFPPLIMBD-ZJUUUORDSA-N 0 0 182.267 0.993 20 30 ACEDRN N#CC1(NC(=O)c2cnco2)CCC1 611146891 352927962 /nfs/dbraw/zinc/92/79/62/352927962.db2.gz RRABADWIAASNPC-UHFFFAOYSA-N 0 0 191.190 0.851 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N[C@@H](C#N)CC 611148400 352927966 /nfs/dbraw/zinc/92/79/66/352927966.db2.gz IISXAHDXHBJPTE-PSASIEDQSA-N 0 0 198.266 0.956 20 30 ACEDRN C[C@@H](C#N)CN(C)Cc1cnnn1C 611260853 352928960 /nfs/dbraw/zinc/92/89/60/352928960.db2.gz HLTRJPFNSVXZGK-QMMMGPOBSA-N 0 0 193.254 0.407 20 30 ACEDRN CCN(CCC#N)Cc1cnnn1C 611253919 352928613 /nfs/dbraw/zinc/92/86/13/352928613.db2.gz WEMMOVJPUWRUIP-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN C[C@H](C#N)CN(C)Cc1cnnn1C 611260852 352928723 /nfs/dbraw/zinc/92/87/23/352928723.db2.gz HLTRJPFNSVXZGK-MRVPVSSYSA-N 0 0 193.254 0.407 20 30 ACEDRN CC(C)C(=O)NCCN(C)CCC#N 611245357 352929053 /nfs/dbraw/zinc/92/90/53/352929053.db2.gz CTPOEAACGRCHTF-UHFFFAOYSA-N 0 0 197.282 0.604 20 30 ACEDRN N#CCN1CCC(CCC(N)=O)CC1 611245352 352929152 /nfs/dbraw/zinc/92/91/52/352929152.db2.gz UERQNXUDISMTSN-UHFFFAOYSA-N 0 0 195.266 0.487 20 30 ACEDRN CCOC(=O)CN(C)CC1(C#N)CC1 611429364 352929439 /nfs/dbraw/zinc/92/94/39/352929439.db2.gz FPPGLPLVDKOLEK-UHFFFAOYSA-N 0 0 196.250 0.785 20 30 ACEDRN N#C[C@H]1CN(CC2(C#N)CC2)CCO1 611429623 352929443 /nfs/dbraw/zinc/92/94/43/352929443.db2.gz BEAOXFYIUWWSNO-VIFPVBQESA-N 0 0 191.234 0.515 20 30 ACEDRN CNC(=O)CCN(C)CC1(C#N)CC1 611429585 352929459 /nfs/dbraw/zinc/92/94/59/352929459.db2.gz VMELMWCHPDZJLE-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN N#C[C@@H]1CN(CC2(C#N)CC2)CCO1 611429622 352929501 /nfs/dbraw/zinc/92/95/01/352929501.db2.gz BEAOXFYIUWWSNO-SECBINFHSA-N 0 0 191.234 0.515 20 30 ACEDRN COCCN(CCO)CC1(C#N)CC1 611429384 352929503 /nfs/dbraw/zinc/92/95/03/352929503.db2.gz JIXPSRXOCGFTCK-UHFFFAOYSA-N 0 0 198.266 0.231 20 30 ACEDRN CCNC(=O)CN(C)CC1(C#N)CC1 611429213 352929635 /nfs/dbraw/zinc/92/96/35/352929635.db2.gz GFTBUEZDDOXTEI-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN C=C(CC)CNC(=O)[C@H]1CCNC1=O 616115291 352930957 /nfs/dbraw/zinc/93/09/57/352930957.db2.gz IALRINIGRRPPRK-QMMMGPOBSA-N 0 0 196.250 0.205 20 30 ACEDRN C[C@H](O)CCCN1CCOC[C@@H]1C#N 616111084 352930715 /nfs/dbraw/zinc/93/07/15/352930715.db2.gz HDVLQDIXYYDNBO-UWVGGRQHSA-N 0 0 198.266 0.372 20 30 ACEDRN C[C@@H](O)CCCN1CCOC[C@H]1C#N 616111083 352930728 /nfs/dbraw/zinc/93/07/28/352930728.db2.gz HDVLQDIXYYDNBO-NXEZZACHSA-N 0 0 198.266 0.372 20 30 ACEDRN CCNC(=O)CN1CC[C@](F)(C#N)C1 615646914 352930737 /nfs/dbraw/zinc/93/07/37/352930737.db2.gz QXCAHDCRJATYHD-VIFPVBQESA-N 0 0 199.229 0.060 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H]1CCNC1=O 616115290 352930844 /nfs/dbraw/zinc/93/08/44/352930844.db2.gz IALRINIGRRPPRK-MRVPVSSYSA-N 0 0 196.250 0.205 20 30 ACEDRN C=C(CC)CNC(=O)C[C@H]1CC(=O)N1 616115547 352930850 /nfs/dbraw/zinc/93/08/50/352930850.db2.gz KVPMTXWEPJPRRN-QMMMGPOBSA-N 0 0 196.250 0.347 20 30 ACEDRN CCNC(=O)CN1CC[C@@](F)(C#N)C1 615646913 352930889 /nfs/dbraw/zinc/93/08/89/352930889.db2.gz QXCAHDCRJATYHD-SECBINFHSA-N 0 0 199.229 0.060 20 30 ACEDRN CC[C@H](C(N)=O)N1CC[C@](F)(C#N)C1 615647328 352930898 /nfs/dbraw/zinc/93/08/98/352930898.db2.gz ZIHVWJYZPZEVCA-APPZFPTMSA-N 0 0 199.229 0.188 20 30 ACEDRN C=C(CC)CNC(=O)C[C@@H]1CC(=O)N1 616115545 352930930 /nfs/dbraw/zinc/93/09/30/352930930.db2.gz KVPMTXWEPJPRRN-MRVPVSSYSA-N 0 0 196.250 0.347 20 30 ACEDRN CC[C@@H](C(N)=O)N1CC[C@](F)(C#N)C1 615647338 352930941 /nfs/dbraw/zinc/93/09/41/352930941.db2.gz ZIHVWJYZPZEVCA-CBAPKCEASA-N 0 0 199.229 0.188 20 30 ACEDRN C=C(CC)CNC(=O)[C@H](O)C1CC1 616114754 352930955 /nfs/dbraw/zinc/93/09/55/352930955.db2.gz DEZLFQWFXBRZFA-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN CC[C@@H](C(N)=O)N1CC[C@@](F)(C#N)C1 615647340 352930961 /nfs/dbraw/zinc/93/09/61/352930961.db2.gz ZIHVWJYZPZEVCA-IONNQARKSA-N 0 0 199.229 0.188 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H](O)C1CC1 616114756 352930983 /nfs/dbraw/zinc/93/09/83/352930983.db2.gz DEZLFQWFXBRZFA-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN CC[C@H](C(N)=O)N1CC[C@@](F)(C#N)C1 615647341 352931019 /nfs/dbraw/zinc/93/10/19/352931019.db2.gz ZIHVWJYZPZEVCA-VXNVDRBHSA-N 0 0 199.229 0.188 20 30 ACEDRN Cc1nc(C(=O)NC2(C#N)CC2)co1 619866719 352933338 /nfs/dbraw/zinc/93/33/38/352933338.db2.gz KVZFWSVZHHQXSV-UHFFFAOYSA-N 0 0 191.190 0.769 20 30 ACEDRN CCC(CC)(CCO)NC(=O)CC#N 619779343 352933426 /nfs/dbraw/zinc/93/34/26/352933426.db2.gz HSFGZRPGBCWECI-UHFFFAOYSA-N 0 0 198.266 0.957 20 30 ACEDRN CCN(CC#N)C(=O)c1coc(C)n1 619866793 352933450 /nfs/dbraw/zinc/93/34/50/352933450.db2.gz ZIDUHKINLZOPEB-UHFFFAOYSA-N 0 0 193.206 0.969 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](CC)[C@@H](C)O 642979344 352933977 /nfs/dbraw/zinc/93/39/77/352933977.db2.gz PQGROTIFNFJAKY-ZJUUUORDSA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](CC)[C@@H](C)O 642979341 352934023 /nfs/dbraw/zinc/93/40/23/352934023.db2.gz PQGROTIFNFJAKY-NXEZZACHSA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](CC)[C@H](C)O 642979343 352934048 /nfs/dbraw/zinc/93/40/48/352934048.db2.gz PQGROTIFNFJAKY-VHSXEESVSA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](CC)[C@H](C)O 642979342 352934051 /nfs/dbraw/zinc/93/40/51/352934051.db2.gz PQGROTIFNFJAKY-UWVGGRQHSA-N 0 0 197.278 0.875 20 30 ACEDRN C=C(C)CN(CC)C(=O)CNC(C)=O 643087380 352937381 /nfs/dbraw/zinc/93/73/81/352937381.db2.gz SVYKBRXGWDTXQU-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCNC(=O)CCc1ncccn1 643123027 352938468 /nfs/dbraw/zinc/93/84/68/352938468.db2.gz HZJOOPKSXQDBFL-UHFFFAOYSA-N 0 0 191.234 0.711 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(OC)C1CC1 643237363 352939926 /nfs/dbraw/zinc/93/99/26/352939926.db2.gz DBQGETICHDXTMT-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCNC(=O)[C@](C)(OC)C1CC1 643237362 352939928 /nfs/dbraw/zinc/93/99/28/352939928.db2.gz DBQGETICHDXTMT-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCNC(=O)NCCn1ccnc1 643217088 352940102 /nfs/dbraw/zinc/94/01/02/352940102.db2.gz DTHNFEXXUZZCCC-UHFFFAOYSA-N 0 0 194.238 0.368 20 30 ACEDRN CC(=O)CN(CC(C)C)C(=O)CC#N 643354041 352949169 /nfs/dbraw/zinc/94/91/69/352949169.db2.gz BWRMIRXVURKLBE-UHFFFAOYSA-N 0 0 196.250 0.974 20 30 ACEDRN CC#CCCNC(=O)N(C)C[C@@H](C)O 643752103 353006323 /nfs/dbraw/zinc/00/63/23/353006323.db2.gz YTCYULNTZXDRTQ-SECBINFHSA-N 0 0 198.266 0.422 20 30 ACEDRN C=CC[N@H+]1CCC[C@]1(COC)C(=O)[O-] 643877865 353008092 /nfs/dbraw/zinc/00/80/92/353008092.db2.gz BUVUVPMZYUNQCG-JTQLQIEISA-N 0 0 199.250 0.738 20 30 ACEDRN C=CC[N@H+]1CCC[C@@]1(COC)C(=O)[O-] 643877866 353008251 /nfs/dbraw/zinc/00/82/51/353008251.db2.gz BUVUVPMZYUNQCG-SNVBAGLBSA-N 0 0 199.250 0.738 20 30 ACEDRN N#CCCN1CCCOCC1 59951065 371639878 /nfs/dbraw/zinc/63/98/78/371639878.db2.gz XRSNZDVCKJKVMB-UHFFFAOYSA-N 0 0 154.213 0.622 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCCO[C@H](C)C1 61920818 371641246 /nfs/dbraw/zinc/64/12/46/371641246.db2.gz FXCKMNFPTMHURN-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H]1CN(C(=O)[C@@H](C)C#N)CCCO1 61920819 371641261 /nfs/dbraw/zinc/64/12/61/371641261.db2.gz FXCKMNFPTMHURN-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@@H]1CN(C(=O)[C@H](C)C#N)CCCO1 61920820 371641383 /nfs/dbraw/zinc/64/13/83/371641383.db2.gz FXCKMNFPTMHURN-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN C[C@H](O)CN1CCC[C@H](C#N)C1 70663408 371642831 /nfs/dbraw/zinc/64/28/31/371642831.db2.gz LCOOUHAUZGTULD-DTWKUNHWSA-N 0 0 168.240 0.603 20 30 ACEDRN C[C@@H](O)CN1CCC[C@H](C#N)C1 70663409 371643105 /nfs/dbraw/zinc/64/31/05/371643105.db2.gz LCOOUHAUZGTULD-RKDXNWHRSA-N 0 0 168.240 0.603 20 30 ACEDRN CC(C)N(CC#N)CCOCCO 70715130 371644756 /nfs/dbraw/zinc/64/47/56/371644756.db2.gz HJDIJNIHOISCIP-UHFFFAOYSA-N 0 0 186.255 0.229 20 30 ACEDRN C#CCCN1CCCC1=O 82494178 371650403 /nfs/dbraw/zinc/65/04/03/371650403.db2.gz AMKJAWSEYYHZLW-UHFFFAOYSA-N 0 0 137.182 0.632 20 30 ACEDRN C[C@H](C#N)CNC(=O)N1CCCC1 85960757 371651396 /nfs/dbraw/zinc/65/13/96/371651396.db2.gz UJRQNVOLSMOEJQ-MRVPVSSYSA-N 0 0 181.239 0.951 20 30 ACEDRN C[C@H](CC#N)NC(=O)N1CCOCC1 85963160 371651722 /nfs/dbraw/zinc/65/17/22/371651722.db2.gz MUVVKSWLJVPMLH-MRVPVSSYSA-N 0 0 197.238 0.330 20 30 ACEDRN CN1CCO[C@@H](CS)C1 86005895 371651757 /nfs/dbraw/zinc/65/17/57/371651757.db2.gz REFJZEIBFVKVFZ-ZCFIWIBFSA-N 0 0 147.243 0.247 20 30 ACEDRN N#CCCCNC(=O)N1CCOCC1 85963162 371652034 /nfs/dbraw/zinc/65/20/34/371652034.db2.gz XOQSPHBPQYOLLW-UHFFFAOYSA-N 0 0 197.238 0.332 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CCCC1 85960761 371652157 /nfs/dbraw/zinc/65/21/57/371652157.db2.gz UJRQNVOLSMOEJQ-QMMMGPOBSA-N 0 0 181.239 0.951 20 30 ACEDRN C[C@@H](CC#N)NC(=O)N1CCOCC1 85963158 371652218 /nfs/dbraw/zinc/65/22/18/371652218.db2.gz MUVVKSWLJVPMLH-QMMMGPOBSA-N 0 0 197.238 0.330 20 30 ACEDRN C[C@@H](C#N)CNC(=O)N1CCOCC1 85963168 371652264 /nfs/dbraw/zinc/65/22/64/371652264.db2.gz VOBMPOQSIYCAHE-QMMMGPOBSA-N 0 0 197.238 0.188 20 30 ACEDRN CN1CCO[C@H](CS)C1 86005891 371652366 /nfs/dbraw/zinc/65/23/66/371652366.db2.gz REFJZEIBFVKVFZ-LURJTMIESA-N 0 0 147.243 0.247 20 30 ACEDRN CC[C@H](CC#N)NC(=O)c1cn[nH]n1 87601466 371653762 /nfs/dbraw/zinc/65/37/62/371653762.db2.gz LCCIVWZHJFHAKS-ZCFIWIBFSA-N 0 0 193.210 0.227 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)c1cn[nH]n1 87601465 371654129 /nfs/dbraw/zinc/65/41/29/371654129.db2.gz LCCIVWZHJFHAKS-LURJTMIESA-N 0 0 193.210 0.227 20 30 ACEDRN CCO[C@H]1CC(C#N)=NO1 91301827 371655286 /nfs/dbraw/zinc/65/52/86/371655286.db2.gz AZYDJKDNXTVUFL-ZCFIWIBFSA-N 0 0 140.142 0.649 20 30 ACEDRN CCO[C@@H]1CC(C#N)=NO1 91301826 371655547 /nfs/dbraw/zinc/65/55/47/371655547.db2.gz AZYDJKDNXTVUFL-LURJTMIESA-N 0 0 140.142 0.649 20 30 ACEDRN C[C@H](C(=O)NCC#N)C1CC1 148013005 371665582 /nfs/dbraw/zinc/66/55/82/371665582.db2.gz QZGUXSFUSYKHNB-LURJTMIESA-N 0 0 152.197 0.672 20 30 ACEDRN C[C@@H](C(=O)NCC#N)C1CC1 148013112 371665613 /nfs/dbraw/zinc/66/56/13/371665613.db2.gz QZGUXSFUSYKHNB-ZCFIWIBFSA-N 0 0 152.197 0.672 20 30 ACEDRN N#Cc1ncn(CCCF)c1C#N 164684677 371675165 /nfs/dbraw/zinc/67/51/65/371675165.db2.gz RZGQEABPKFASBU-UHFFFAOYSA-N 0 0 178.170 0.986 20 30 ACEDRN C=C(C)CNCc1ncnn1C 167536911 371682885 /nfs/dbraw/zinc/68/28/85/371682885.db2.gz VEIFEBJJCYBNHR-UHFFFAOYSA-N 0 0 166.228 0.481 20 30 ACEDRN C=C(C)CNCc1ncnn1CC 167536202 371683163 /nfs/dbraw/zinc/68/31/63/371683163.db2.gz JGZOUDVWCMQCNZ-UHFFFAOYSA-N 0 0 180.255 0.964 20 30 ACEDRN C=C(C)CNC(=O)c1ccc(=O)[nH]c1 167613106 371683777 /nfs/dbraw/zinc/68/37/77/371683777.db2.gz KCSIEQGSZPSVHV-UHFFFAOYSA-N 0 0 192.218 0.681 20 30 ACEDRN C=CCCNC(=O)CCCCO 168934885 371685344 /nfs/dbraw/zinc/68/53/44/371685344.db2.gz RUJVISJLZKYVRG-UHFFFAOYSA-N 0 0 171.240 0.841 20 30 ACEDRN CO[C@@H]1CCCN(C(=O)[C@@H](C)C#N)C1 227770745 371721113 /nfs/dbraw/zinc/72/11/13/371721113.db2.gz NXWBUZLUKCDWMR-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CO[C@@H]1CCCN(C(=O)[C@H](C)C#N)C1 227770755 371721026 /nfs/dbraw/zinc/72/10/26/371721026.db2.gz NXWBUZLUKCDWMR-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cncn1C 234038989 371724904 /nfs/dbraw/zinc/72/49/04/371724904.db2.gz BNLBEGZKBHAUEP-ZETCQYMHSA-N 0 0 192.222 0.452 20 30 ACEDRN COC(=O)C#Cc1ccc(C)cn1 238348970 371727570 /nfs/dbraw/zinc/72/75/70/371727570.db2.gz PHMUFGMPZPIARQ-UHFFFAOYSA-N 0 0 175.187 0.915 20 30 ACEDRN CC(C)=CC(=O)NCCC#N 243200215 371732595 /nfs/dbraw/zinc/73/25/95/371732595.db2.gz KEPBWHLDNXZMAJ-UHFFFAOYSA-N 0 0 152.197 0.982 20 30 ACEDRN C#CCNC(=S)N1CCCOCC1 306173213 371744770 /nfs/dbraw/zinc/74/47/70/371744770.db2.gz FKHVYQDISWLOFA-UHFFFAOYSA-N 0 0 198.291 0.216 20 30 ACEDRN C[C@@H](CO)CNc1ccnc(C#N)n1 306209881 371745939 /nfs/dbraw/zinc/74/59/39/371745939.db2.gz TUGNXSIFSHFZFS-SSDOTTSWSA-N 0 0 192.222 0.389 20 30 ACEDRN C[C@H](CO)CNc1ccnc(C#N)n1 306209882 371745947 /nfs/dbraw/zinc/74/59/47/371745947.db2.gz TUGNXSIFSHFZFS-ZETCQYMHSA-N 0 0 192.222 0.389 20 30 ACEDRN N#CCOC(=O)c1ccc(F)cn1 306240346 371746900 /nfs/dbraw/zinc/74/69/00/371746900.db2.gz SQUCYCCLNISPDB-UHFFFAOYSA-N 0 0 180.138 0.901 20 30 ACEDRN C=CCCN1CCS(=O)CC1 306341147 371751594 /nfs/dbraw/zinc/75/15/94/371751594.db2.gz LOHPTMSHSGMUKP-UHFFFAOYSA-N 0 0 173.281 0.627 20 30 ACEDRN N#CCN1CCOCC(F)(F)C1 306429103 371753083 /nfs/dbraw/zinc/75/30/83/371753083.db2.gz OBDQRXXKXIMZMB-UHFFFAOYSA-N 0 0 176.166 0.477 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H]1COCCO1 306429839 371753257 /nfs/dbraw/zinc/75/32/57/371753257.db2.gz PMQVPVFAFRNLIH-HTQZYQBOSA-N 0 0 185.223 0.093 20 30 ACEDRN CCC(=O)N1CC(C)(C#N)C1 306430239 371753326 /nfs/dbraw/zinc/75/33/26/371753326.db2.gz SNECKCNCSMQSNR-UHFFFAOYSA-N 0 0 152.197 0.768 20 30 ACEDRN C=CCN1C(=O)[C@@H](C)[C@H](C)C1=O 306449366 371754116 /nfs/dbraw/zinc/75/41/16/371754116.db2.gz YGAMFBQQDXNHBM-BQBZGAKWSA-N 0 0 167.208 0.813 20 30 ACEDRN C=CCN1C(=O)[C@@H](C)[C@@H](C)C1=O 306449367 371754191 /nfs/dbraw/zinc/75/41/91/371754191.db2.gz YGAMFBQQDXNHBM-KNVOCYPGSA-N 0 0 167.208 0.813 20 30 ACEDRN C=CCN1C(=O)[C@H](C)[C@@H](C)C1=O 306449368 371754220 /nfs/dbraw/zinc/75/42/20/371754220.db2.gz YGAMFBQQDXNHBM-RNFRBKRXSA-N 0 0 167.208 0.813 20 30 ACEDRN CC#CCn1cnc([N+](=O)[O-])c1 306452354 371754971 /nfs/dbraw/zinc/75/49/71/371754971.db2.gz VBPAYOSYIMKHAX-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN Cc1noc([C@@H](C)N(C)CC#N)n1 306491983 371756478 /nfs/dbraw/zinc/75/64/78/371756478.db2.gz WRVNXJZZCZDGQF-ZCFIWIBFSA-N 0 0 180.211 0.894 20 30 ACEDRN Cc1noc([C@H](C)N(C)CC#N)n1 306491982 371756834 /nfs/dbraw/zinc/75/68/34/371756834.db2.gz WRVNXJZZCZDGQF-LURJTMIESA-N 0 0 180.211 0.894 20 30 ACEDRN C[C@H]1CN(C(=O)CC#N)CCC1=O 306519976 371759954 /nfs/dbraw/zinc/75/99/54/371759954.db2.gz JSWYNGNFFWUGRQ-ZETCQYMHSA-N 0 0 180.207 0.338 20 30 ACEDRN N#Cc1cncnc1N1CCCCN1 306621332 371763195 /nfs/dbraw/zinc/76/31/95/371763195.db2.gz VRLBDVNTFHPQBZ-UHFFFAOYSA-N 0 0 189.222 0.453 20 30 ACEDRN C=CCNC(=O)c1cc(C#N)c[nH]1 306926317 371767216 /nfs/dbraw/zinc/76/72/16/371767216.db2.gz PUAQBCUZOLIXSL-UHFFFAOYSA-N 0 0 175.191 0.802 20 30 ACEDRN CC(C)C(=O)N1CC(O)(CC#N)C1 306926132 371767414 /nfs/dbraw/zinc/76/74/14/371767414.db2.gz PAJDTBUZZZQQMV-UHFFFAOYSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CCN1C(=O)N[C@@H](C(C)C)C1=O 306928672 371768138 /nfs/dbraw/zinc/76/81/38/371768138.db2.gz YVOIHSQOKZWNOL-ZETCQYMHSA-N 0 0 180.207 0.196 20 30 ACEDRN Cc1ccc(C(=O)NCC#N)n1C 306995862 371769775 /nfs/dbraw/zinc/76/97/75/371769775.db2.gz RENXTBJZGNFPPD-UHFFFAOYSA-N 0 0 177.207 0.587 20 30 ACEDRN C[C@H](O)C(=O)N[C@@]1(C#N)CC1(C)C 306995765 371769788 /nfs/dbraw/zinc/76/97/88/371769788.db2.gz RALUWLNPPDLOSK-IMTBSYHQSA-N 0 0 182.223 0.176 20 30 ACEDRN C#CCONC(=O)c1cccnc1F 307048188 371771376 /nfs/dbraw/zinc/77/13/76/371771376.db2.gz JHIURBYBQYFZQM-UHFFFAOYSA-N 0 0 194.165 0.515 20 30 ACEDRN CN(C)C(=O)c1ccc(C#N)[nH]1 307048410 371771431 /nfs/dbraw/zinc/77/14/31/371771431.db2.gz BZBZSSXLYCKYON-UHFFFAOYSA-N 0 0 163.180 0.588 20 30 ACEDRN CC#CC(=O)NCc1ccn(C)c1 307136410 371773382 /nfs/dbraw/zinc/77/33/82/371773382.db2.gz UOCRKZYYJXJZMO-UHFFFAOYSA-N 0 0 176.219 0.665 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@H]1C 307205536 371776362 /nfs/dbraw/zinc/77/63/62/371776362.db2.gz GQYFBGNMTBSVFY-FSDSQADBSA-N 0 0 180.207 0.097 20 30 ACEDRN C#CCNC(=O)c1ccc(C)cn1 307205503 371776398 /nfs/dbraw/zinc/77/63/98/371776398.db2.gz JQPUVDQNWITHJJ-UHFFFAOYSA-N 0 0 174.203 0.753 20 30 ACEDRN CC#CCN1CCCNC(=O)[C@@H]1C 307207601 371776402 /nfs/dbraw/zinc/77/64/02/371776402.db2.gz MWXVZSFYDCMZME-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN C#CC(=O)N[C@@H]1CCO[C@H](C)C1 307522245 371782000 /nfs/dbraw/zinc/78/20/00/371782000.db2.gz XKKXFCKXDJHRSR-HTQZYQBOSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)N[C@H]1CCO[C@@H](C)C1 307522249 371782072 /nfs/dbraw/zinc/78/20/72/371782072.db2.gz XKKXFCKXDJHRSR-YUMQZZPRSA-N 0 0 167.208 0.303 20 30 ACEDRN CN(CC#N)CC1=CCCOC1 307522076 371782308 /nfs/dbraw/zinc/78/23/08/371782308.db2.gz PNQWYLKQHGUGNL-UHFFFAOYSA-N 0 0 166.224 0.788 20 30 ACEDRN C#CC(=O)N[C@@H]1CCO[C@@H](C)C1 307522246 371782351 /nfs/dbraw/zinc/78/23/51/371782351.db2.gz XKKXFCKXDJHRSR-JGVFFNPUSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CC(=O)N[C@H]1CCO[C@H](C)C1 307522247 371782377 /nfs/dbraw/zinc/78/23/77/371782377.db2.gz XKKXFCKXDJHRSR-SFYZADRCSA-N 0 0 167.208 0.303 20 30 ACEDRN C[C@@H](CCO)Nc1cc(C#N)ncn1 307522425 371782386 /nfs/dbraw/zinc/78/23/86/371782386.db2.gz YFAAEUFTLQGEDS-ZETCQYMHSA-N 0 0 192.222 0.531 20 30 ACEDRN C[C@@]1(F)CCN(C(=O)CC#N)C1 307756849 371783834 /nfs/dbraw/zinc/78/38/34/371783834.db2.gz JDBBIDFXLKCEOH-MRVPVSSYSA-N 0 0 170.187 0.861 20 30 ACEDRN CC#CCNC(=O)c1ccnnc1C 334221442 371799996 /nfs/dbraw/zinc/79/99/96/371799996.db2.gz TYTRDTDGGAAUOC-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN CC(C)(C#N)CNC(=O)C1(C)COC1 336493030 371807668 /nfs/dbraw/zinc/80/76/68/371807668.db2.gz SKCDFYWICMCZPL-UHFFFAOYSA-N 0 0 196.250 0.689 20 30 ACEDRN CC#CCNC(=O)Nc1ccncc1 336492924 371807678 /nfs/dbraw/zinc/80/76/78/371807678.db2.gz MSORCZKQJNWFKO-UHFFFAOYSA-N 0 0 189.218 0.648 20 30 ACEDRN CCC[C@@]1(NC(=O)CC#N)CCOC1 378821409 371808572 /nfs/dbraw/zinc/80/85/72/371808572.db2.gz MXUDLJSKTBWXPF-SNVBAGLBSA-N 0 0 196.250 0.975 20 30 ACEDRN CCC[C@]1(NC(=O)CC#N)CCOC1 378821402 371808587 /nfs/dbraw/zinc/80/85/87/371808587.db2.gz MXUDLJSKTBWXPF-JTQLQIEISA-N 0 0 196.250 0.975 20 30 ACEDRN CC(C)C[C@@H](C#N)NC(=O)[C@H](C)O 379391438 371809335 /nfs/dbraw/zinc/80/93/35/371809335.db2.gz PQAWXVUINUPHJA-YUMQZZPRSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@@](O)(CNC(=O)CC#N)C1CC1 379391104 371809282 /nfs/dbraw/zinc/80/92/82/371809282.db2.gz OWXIQMAUBHSIOK-SECBINFHSA-N 0 0 182.223 0.177 20 30 ACEDRN C=CCCOCC(=O)N[C@H](C)CO 379390704 371809295 /nfs/dbraw/zinc/80/92/95/371809295.db2.gz OJAXRQZZEHMUGD-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C[C@](O)(CNC(=O)CC#N)C1CC1 379391105 371809308 /nfs/dbraw/zinc/80/93/08/371809308.db2.gz OWXIQMAUBHSIOK-VIFPVBQESA-N 0 0 182.223 0.177 20 30 ACEDRN CNC(=O)CN(C)CC(C)(C)C#N 379391161 371809480 /nfs/dbraw/zinc/80/94/80/371809480.db2.gz PAIUVCJIJUVKFP-UHFFFAOYSA-N 0 0 183.255 0.214 20 30 ACEDRN C=CCOCC(=O)Nc1nncs1 379391362 371809513 /nfs/dbraw/zinc/80/95/13/371809513.db2.gz PITKLTMUYADMDV-UHFFFAOYSA-N 0 0 199.235 0.679 20 30 ACEDRN CC(C)C[C@H](C#N)NC(=O)[C@H](C)O 379391437 371809556 /nfs/dbraw/zinc/80/95/56/371809556.db2.gz PQAWXVUINUPHJA-JGVFFNPUSA-N 0 0 184.239 0.422 20 30 ACEDRN CC[C@@H](CC#N)N[C@H](CC)C(N)=O 393598930 371812247 /nfs/dbraw/zinc/81/22/47/371812247.db2.gz MZUNZKARYLAGDF-JGVFFNPUSA-N 0 0 183.255 0.532 20 30 ACEDRN CC[C@@H](CC#N)N[C@@H](CC)C(N)=O 393598933 371812309 /nfs/dbraw/zinc/81/23/09/371812309.db2.gz MZUNZKARYLAGDF-YUMQZZPRSA-N 0 0 183.255 0.532 20 30 ACEDRN CC[C@H](N[C@H](CC)CC#N)C(N)=O 393598931 371812366 /nfs/dbraw/zinc/81/23/66/371812366.db2.gz MZUNZKARYLAGDF-SFYZADRCSA-N 0 0 183.255 0.532 20 30 ACEDRN COCCCNc1cncc(C#N)n1 401221510 371814576 /nfs/dbraw/zinc/81/45/76/371814576.db2.gz CXAFQMXMLLBVDG-UHFFFAOYSA-N 0 0 192.222 0.797 20 30 ACEDRN CO[C@H](C)CNc1cncc(C#N)n1 401282858 371814618 /nfs/dbraw/zinc/81/46/18/371814618.db2.gz MNQOGSAEPNTZBA-SSDOTTSWSA-N 0 0 192.222 0.795 20 30 ACEDRN CO[C@@H](C)CNc1cncc(C#N)n1 401282859 371814630 /nfs/dbraw/zinc/81/46/30/371814630.db2.gz MNQOGSAEPNTZBA-ZETCQYMHSA-N 0 0 192.222 0.795 20 30 ACEDRN COCCNc1cncc(C#N)n1 401261210 371814692 /nfs/dbraw/zinc/81/46/92/371814692.db2.gz XNXRFTZMHIJWNR-UHFFFAOYSA-N 0 0 178.195 0.407 20 30 ACEDRN C=C(C)C(C)(C)C(=O)NCC(N)=O 644564534 371885935 /nfs/dbraw/zinc/88/59/35/371885935.db2.gz DGXDHWMBRWKECT-UHFFFAOYSA-N 0 0 184.239 0.190 20 30 ACEDRN C[C@@H]1COC[C@H]1NCC#N 575483574 371824179 /nfs/dbraw/zinc/82/41/79/371824179.db2.gz GEMZZCKVMYAHTI-RNFRBKRXSA-N 0 0 140.186 0.134 20 30 ACEDRN C[C@H]1COC[C@@H]1NCC#N 575483570 371824151 /nfs/dbraw/zinc/82/41/51/371824151.db2.gz GEMZZCKVMYAHTI-BQBZGAKWSA-N 0 0 140.186 0.134 20 30 ACEDRN C[C@@H]1COC[C@@H]1NCC#N 575483575 371824161 /nfs/dbraw/zinc/82/41/61/371824161.db2.gz GEMZZCKVMYAHTI-RQJHMYQMSA-N 0 0 140.186 0.134 20 30 ACEDRN CN(CCC#N)C[C@@H]1COCCO1 595737247 371857432 /nfs/dbraw/zinc/85/74/32/371857432.db2.gz HGYDLKUIKGREQN-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN CCNC(=O)CN(C1CC1)[C@H](C)C#N 595715506 371857455 /nfs/dbraw/zinc/85/74/55/371857455.db2.gz AVOXBWTZFRTHIL-MRVPVSSYSA-N 0 0 195.266 0.499 20 30 ACEDRN COC(=O)CN(C)[C@@H]1CC[C@@H](C#N)C1 590154630 371849660 /nfs/dbraw/zinc/84/96/60/371849660.db2.gz SMFHWMNMGLSVDA-RKDXNWHRSA-N 0 0 196.250 0.783 20 30 ACEDRN COC(=O)CN(C)[C@H]1CC[C@@H](C#N)C1 590154625 371849680 /nfs/dbraw/zinc/84/96/80/371849680.db2.gz SMFHWMNMGLSVDA-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN COC(=O)CN(C)[C@H]1CC[C@H](C#N)C1 590154628 371849695 /nfs/dbraw/zinc/84/96/95/371849695.db2.gz SMFHWMNMGLSVDA-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN COC(=O)CN(C)[C@@H]1CC[C@H](C#N)C1 590154627 371849778 /nfs/dbraw/zinc/84/97/78/371849778.db2.gz SMFHWMNMGLSVDA-DTWKUNHWSA-N 0 0 196.250 0.783 20 30 ACEDRN CCO[C@@H]1COC[C@H]1NCCC#N 591770446 371852566 /nfs/dbraw/zinc/85/25/66/371852566.db2.gz HXZUGPLULYVNKS-RKDXNWHRSA-N 0 0 184.239 0.294 20 30 ACEDRN C[C@H](NCCC#N)c1ccn(C)n1 591770721 371852625 /nfs/dbraw/zinc/85/26/25/371852625.db2.gz MXSDZYQVIKWAKN-QMMMGPOBSA-N 0 0 178.239 0.984 20 30 ACEDRN C[C@@H](NCCC#N)c1ccn(C)n1 591770720 371852820 /nfs/dbraw/zinc/85/28/20/371852820.db2.gz MXSDZYQVIKWAKN-MRVPVSSYSA-N 0 0 178.239 0.984 20 30 ACEDRN Cn1cc(CN2CC(C)(C#N)C2)nn1 593985241 371854332 /nfs/dbraw/zinc/85/43/32/371854332.db2.gz XBXOLJAMCDQRSU-UHFFFAOYSA-N 0 0 191.238 0.161 20 30 ACEDRN CC1(C#N)CN(CCn2ccnc2)C1 593985237 371854342 /nfs/dbraw/zinc/85/43/42/371854342.db2.gz WDTMSDVKOYXSGI-UHFFFAOYSA-N 0 0 190.250 0.729 20 30 ACEDRN CC(F)(F)CNc1ccnc(C#N)n1 594585637 371854945 /nfs/dbraw/zinc/85/49/45/371854945.db2.gz MUNOLGOCMZJLEU-UHFFFAOYSA-N 0 0 198.176 0.837 20 30 ACEDRN N#Cc1nccc(N2CC(C#N)C2)n1 594585664 371855099 /nfs/dbraw/zinc/85/50/99/371855099.db2.gz RKRKLNGKRNIJNB-UHFFFAOYSA-N 0 0 185.190 0.308 20 30 ACEDRN CC(C)n1cc(CNCC#N)nn1 594645894 371855187 /nfs/dbraw/zinc/85/51/87/371855187.db2.gz SDXOFVBUVKCRMT-UHFFFAOYSA-N 0 0 179.227 0.472 20 30 ACEDRN C[C@H](C#N)N(CC(=O)N(C)C)C1CC1 595709940 371856098 /nfs/dbraw/zinc/85/60/98/371856098.db2.gz KQVJFRORNBZYLC-MRVPVSSYSA-N 0 0 195.266 0.451 20 30 ACEDRN COC(=O)CN(C1CC1)[C@@H](C)C#N 595710343 371856212 /nfs/dbraw/zinc/85/62/12/371856212.db2.gz QQHKADPISSMVMF-ZETCQYMHSA-N 0 0 182.223 0.536 20 30 ACEDRN COC(=O)CN(C1CC1)[C@H](C)C#N 595710342 371856224 /nfs/dbraw/zinc/85/62/24/371856224.db2.gz QQHKADPISSMVMF-SSDOTTSWSA-N 0 0 182.223 0.536 20 30 ACEDRN C[C@@H](C#N)N(CC(=O)N(C)C)C1CC1 595709941 371856244 /nfs/dbraw/zinc/85/62/44/371856244.db2.gz KQVJFRORNBZYLC-QMMMGPOBSA-N 0 0 195.266 0.451 20 30 ACEDRN COC(=O)CCN(C1CC1)[C@H](C)C#N 595716976 371857236 /nfs/dbraw/zinc/85/72/36/371857236.db2.gz JPOXCQJDXACHET-MRVPVSSYSA-N 0 0 196.250 0.926 20 30 ACEDRN COC(=O)CCN(C1CC1)[C@@H](C)C#N 595716977 371857297 /nfs/dbraw/zinc/85/72/97/371857297.db2.gz JPOXCQJDXACHET-QMMMGPOBSA-N 0 0 196.250 0.926 20 30 ACEDRN CCNC(=O)CN(C1CC1)[C@@H](C)C#N 595715507 371857668 /nfs/dbraw/zinc/85/76/68/371857668.db2.gz AVOXBWTZFRTHIL-QMMMGPOBSA-N 0 0 195.266 0.499 20 30 ACEDRN CN(CCC#N)C[C@H]1COCCO1 595737250 371857816 /nfs/dbraw/zinc/85/78/16/371857816.db2.gz HGYDLKUIKGREQN-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN CCN(CC#CCOC)[C@H](C)C#N 595820116 371858436 /nfs/dbraw/zinc/85/84/36/371858436.db2.gz JRCMUIGFSQYLTF-SNVBAGLBSA-N 0 0 180.251 0.870 20 30 ACEDRN CCN(Cc1cnnn1C)[C@H](C)C#N 595820229 371858476 /nfs/dbraw/zinc/85/84/76/371858476.db2.gz KYKLENXDKAXBCS-MRVPVSSYSA-N 0 0 193.254 0.549 20 30 ACEDRN C=CCNC(=O)CN(CC)[C@@H](C)C#N 595813527 371858553 /nfs/dbraw/zinc/85/85/53/371858553.db2.gz UWWBZQAHAVDCKC-VIFPVBQESA-N 0 0 195.266 0.523 20 30 ACEDRN CCN(C[C@@H]1CCC(=O)N1)[C@@H](C)C#N 595819649 371858811 /nfs/dbraw/zinc/85/88/11/371858811.db2.gz TZUFCMFYIDJXIH-IUCAKERBSA-N 0 0 195.266 0.499 20 30 ACEDRN C=CCNC(=O)CN(CC)[C@H](C)C#N 595813526 371858834 /nfs/dbraw/zinc/85/88/34/371858834.db2.gz UWWBZQAHAVDCKC-SECBINFHSA-N 0 0 195.266 0.523 20 30 ACEDRN CCN(CC[C@H](C)O)[C@H](C)C#N 595820464 371858903 /nfs/dbraw/zinc/85/89/03/371858903.db2.gz LNSCTHMSZGKKIW-BDAKNGLRSA-N 0 0 170.256 0.991 20 30 ACEDRN CCN(C[C@@H]1CCC(=O)N1)[C@H](C)C#N 595819648 371858977 /nfs/dbraw/zinc/85/89/77/371858977.db2.gz TZUFCMFYIDJXIH-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN CCN(CC#CCOC)[C@@H](C)C#N 595820115 371859200 /nfs/dbraw/zinc/85/92/00/371859200.db2.gz JRCMUIGFSQYLTF-JTQLQIEISA-N 0 0 180.251 0.870 20 30 ACEDRN CCN(Cc1cnnn1C)[C@@H](C)C#N 595820231 371859219 /nfs/dbraw/zinc/85/92/19/371859219.db2.gz KYKLENXDKAXBCS-QMMMGPOBSA-N 0 0 193.254 0.549 20 30 ACEDRN C[C@@H](O)C(=O)N(CCC#N)CC1CC1 611219792 371864972 /nfs/dbraw/zinc/86/49/72/371864972.db2.gz YZTJGPYFYMZKSG-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@H](O)C(=O)N(CCC#N)CCC#N 611219400 371864987 /nfs/dbraw/zinc/86/49/87/371864987.db2.gz FLZDOLWGTDLETE-QMMMGPOBSA-N 0 0 195.222 0.023 20 30 ACEDRN C[C@@H](O)C(=O)N(CCC#N)CCC#N 611219399 371865011 /nfs/dbraw/zinc/86/50/11/371865011.db2.gz FLZDOLWGTDLETE-MRVPVSSYSA-N 0 0 195.222 0.023 20 30 ACEDRN CC(C)(C)CN(CCC#N)C(=O)CO 611219662 371865071 /nfs/dbraw/zinc/86/50/71/371865071.db2.gz OXRGXKFEEMHPSB-UHFFFAOYSA-N 0 0 198.266 0.767 20 30 ACEDRN C[C@H](O)C(=O)N(CCC#N)CC1CC1 611219793 371865112 /nfs/dbraw/zinc/86/51/12/371865112.db2.gz YZTJGPYFYMZKSG-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN CN(CCC#N)c1nccc(CO)n1 613409267 371865932 /nfs/dbraw/zinc/86/59/32/371865932.db2.gz UQVJSMMBPGPUIS-UHFFFAOYSA-N 0 0 192.222 0.319 20 30 ACEDRN C=CCN(C)C(=O)C1(C(=O)OC)CC1 614532432 371866912 /nfs/dbraw/zinc/86/69/12/371866912.db2.gz JIUQQWMPDHNAES-UHFFFAOYSA-N 0 0 197.234 0.584 20 30 ACEDRN C=CCN(C)C(=O)CCCC(=O)OC 614532435 371866948 /nfs/dbraw/zinc/86/69/48/371866948.db2.gz NNFLYSKKUSWACG-UHFFFAOYSA-N 0 0 199.250 0.974 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H]1CC1(C)C 616265235 371867658 /nfs/dbraw/zinc/86/76/58/371867658.db2.gz XTCPNOZHIUREIU-OIBJUYFYSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1CC1(C)C 616265236 371867821 /nfs/dbraw/zinc/86/78/21/371867821.db2.gz XTCPNOZHIUREIU-XVKPBYJWSA-N 0 0 183.251 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H]1CC1(C)C 616265867 371867867 /nfs/dbraw/zinc/86/78/67/371867867.db2.gz FYWJDZCUAPYAPN-BQBZGAKWSA-N 0 0 169.224 0.448 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H]1CC1(C)C 616265868 371868126 /nfs/dbraw/zinc/86/81/26/371868126.db2.gz FYWJDZCUAPYAPN-RQJHMYQMSA-N 0 0 169.224 0.448 20 30 ACEDRN N#CCCCC(=O)NCC(=O)C1CC1 644052123 371873712 /nfs/dbraw/zinc/87/37/12/371873712.db2.gz YCKKUUWHUMWQRW-UHFFFAOYSA-N 0 0 194.234 0.776 20 30 ACEDRN CC#CCNC(=O)c1nccn1CC 644049161 371873741 /nfs/dbraw/zinc/87/37/41/371873741.db2.gz NSBUDKYQMFVTLA-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN C=C(CNC(=O)CO)c1ccccc1 644139611 371876924 /nfs/dbraw/zinc/87/69/24/371876924.db2.gz KSCJBPGLAAIWEK-UHFFFAOYSA-N 0 0 191.230 0.808 20 30 ACEDRN CC#CCCNC(=O)NC[C@@H](O)CC 644247170 371880185 /nfs/dbraw/zinc/88/01/85/371880185.db2.gz LBYGALIHUPERHF-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C=CCCn1cc(C(=O)NCC)nn1 644537313 371884205 /nfs/dbraw/zinc/88/42/05/371884205.db2.gz YPWXCHMULDZANP-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN C=C(C)C(C)(C)C(=O)NCCO 644535865 371884588 /nfs/dbraw/zinc/88/45/88/371884588.db2.gz WRQMZCBAJZSSTN-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=C(C)C(C)(C)C(=O)NCC(=O)NC 644546884 371884657 /nfs/dbraw/zinc/88/46/57/371884657.db2.gz VKUYFGHQAFPCNK-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=C(C)C(C)(C)C(=O)N[C@@H](C)C(N)=O 644556923 371885493 /nfs/dbraw/zinc/88/54/93/371885493.db2.gz MKFZOFCNLPVREZ-ZETCQYMHSA-N 0 0 198.266 0.579 20 30 ACEDRN C=CCCn1cc(C(=O)N(C)C)nn1 644563104 371885825 /nfs/dbraw/zinc/88/58/25/371885825.db2.gz YIBUEFZIOZEOEQ-UHFFFAOYSA-N 0 0 194.238 0.556 20 30 ACEDRN C=C(C)C(C)(C)C(=O)N[C@H](C)C(N)=O 644556919 371885925 /nfs/dbraw/zinc/88/59/25/371885925.db2.gz MKFZOFCNLPVREZ-SSDOTTSWSA-N 0 0 198.266 0.579 20 30 ACEDRN C=C(C)C(C)(C)C(=O)N(C)CC(N)=O 644575727 371886837 /nfs/dbraw/zinc/88/68/37/371886837.db2.gz SFCRBHKISPHOSB-UHFFFAOYSA-N 0 0 198.266 0.532 20 30 ACEDRN C=C(C)C(C)(C)C(=O)Nc1nn[nH]n1 644642145 371891008 /nfs/dbraw/zinc/89/10/08/371891008.db2.gz AYYMMKRXWQJPBS-UHFFFAOYSA-N 0 0 195.226 0.741 20 30 ACEDRN C=CCNC(=O)Cc1cnn(C)c1C 644647095 371892559 /nfs/dbraw/zinc/89/25/59/371892559.db2.gz YATOIHUGPUSVPH-UHFFFAOYSA-N 0 0 193.250 0.573 20 30 ACEDRN C=C(C)C(C)(C)C(=O)NCCC(N)=O 644646924 371892867 /nfs/dbraw/zinc/89/28/67/371892867.db2.gz RLSQAYVNQUDYEO-UHFFFAOYSA-N 0 0 198.266 0.580 20 30 ACEDRN C=CCNC(=O)CCc1ccn(C)n1 644647067 371892873 /nfs/dbraw/zinc/89/28/73/371892873.db2.gz FWJSWTISONJFTQ-UHFFFAOYSA-N 0 0 193.250 0.655 20 30 ACEDRN C=CCNC(=O)CCc1cncnc1 644647061 371893433 /nfs/dbraw/zinc/89/34/33/371893433.db2.gz DAJUYWXRCRRFCQ-UHFFFAOYSA-N 0 0 191.234 0.711 20 30 ACEDRN CCC#C[C@H](C)[N@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 644715065 371900726 /nfs/dbraw/zinc/90/07/26/371900726.db2.gz KJUYYTXPZVRCSR-NNYUYHANSA-N 0 0 193.290 0.958 20 30 ACEDRN CCC#C[C@@H](C)[N@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 644715067 371900816 /nfs/dbraw/zinc/90/08/16/371900816.db2.gz KJUYYTXPZVRCSR-WYUUTHIRSA-N 0 0 193.290 0.958 20 30 ACEDRN C=CCn1cc(CNC(C)=O)nn1 644785515 371908512 /nfs/dbraw/zinc/90/85/12/371908512.db2.gz NWOUZFCTAGSBNL-UHFFFAOYSA-N 0 0 180.211 0.100 20 30 ACEDRN C=CCn1cc(CNC(=O)CC)nn1 644785512 371908477 /nfs/dbraw/zinc/90/84/77/371908477.db2.gz KHRLUUBLDUPPLL-UHFFFAOYSA-N 0 0 194.238 0.490 20 30 ACEDRN C=CCC(C)(C)C(=O)NCC(=O)NC 644786959 371910753 /nfs/dbraw/zinc/91/07/53/371910753.db2.gz DRBCBXGFTZXLAQ-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=CCC(C)(C)C(=O)N[C@@H](C)C(N)=O 644787769 371911430 /nfs/dbraw/zinc/91/14/30/371911430.db2.gz AMTYAGAMSLHJPS-ZETCQYMHSA-N 0 0 198.266 0.579 20 30 ACEDRN C=CCC(C)(C)C(=O)N(C)CC(N)=O 644792984 371912234 /nfs/dbraw/zinc/91/22/34/371912234.db2.gz FDLCUWWIHUVPOD-UHFFFAOYSA-N 0 0 198.266 0.532 20 30 ACEDRN C=CCCOCC(=O)N[C@@H]1CCOC1 644835098 371918112 /nfs/dbraw/zinc/91/81/12/371918112.db2.gz SIXVYJUQRCZLIR-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N[C@@H]1CCOC1 644836544 371919667 /nfs/dbraw/zinc/91/96/67/371919667.db2.gz VCAJPAPJQAHLCT-SCZZXKLOSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N[C@@H]1CCOC1 644836543 371919948 /nfs/dbraw/zinc/91/99/48/371919948.db2.gz VCAJPAPJQAHLCT-PSASIEDQSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCO[C@@H]2C[C@@H]21 644901943 371925002 /nfs/dbraw/zinc/92/50/02/371925002.db2.gz PORIVXPRLDFWGC-XHNCKOQMSA-N 0 0 196.250 0.744 20 30 ACEDRN C=C(C)COn1nnc2cccnc21 644870374 371925282 /nfs/dbraw/zinc/92/52/82/371925282.db2.gz PFGGYMHLXUBQEZ-UHFFFAOYSA-N 0 0 190.206 0.831 20 30 ACEDRN C=CCCOn1nnc2cccnc21 644870398 371925472 /nfs/dbraw/zinc/92/54/72/371925472.db2.gz ZWTBYSJEZGWTNO-UHFFFAOYSA-N 0 0 190.206 0.831 20 30 ACEDRN C=C(C)C(C)(C)C(=O)NCC#CCO 644888226 371925597 /nfs/dbraw/zinc/92/55/97/371925597.db2.gz UVBWNAKRGRBRMF-UHFFFAOYSA-N 0 0 195.262 0.701 20 30 ACEDRN C=C[C@H](C)NC(=O)N1CCO[C@H]2C[C@H]21 644901944 371925689 /nfs/dbraw/zinc/92/56/89/371925689.db2.gz PORIVXPRLDFWGC-YIZRAAEISA-N 0 0 196.250 0.744 20 30 ACEDRN CC#CCNC(=O)N1CCO[C@H]2C[C@H]21 644905748 371926841 /nfs/dbraw/zinc/92/68/41/371926841.db2.gz QNPFACQMMKKRHS-BDAKNGLRSA-N 0 0 194.234 0.192 20 30 ACEDRN CC#CCNC(=O)N1CCO[C@@H]2C[C@@H]21 644905749 371927444 /nfs/dbraw/zinc/92/74/44/371927444.db2.gz QNPFACQMMKKRHS-DTWKUNHWSA-N 0 0 194.234 0.192 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cnnn1CC 645764799 371962771 /nfs/dbraw/zinc/96/27/71/371962771.db2.gz MPJXKCWWBFILBV-ZETCQYMHSA-N 0 0 194.238 0.602 20 30 ACEDRN CC#CCN(C)c1nnc(C)c(C)n1 645064127 371939758 /nfs/dbraw/zinc/93/97/58/371939758.db2.gz LLTWPGWIKQMGKO-UHFFFAOYSA-N 0 0 190.250 0.948 20 30 ACEDRN CC#CCN(C)C(=O)N[C@@H]1CCOC1 645042511 371939765 /nfs/dbraw/zinc/93/97/65/371939765.db2.gz JIOZEJYLGUSGQQ-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C=CCOCCn1nnc(C2CC2)n1 645029302 371939840 /nfs/dbraw/zinc/93/98/40/371939840.db2.gz QQWGRGDJWWKVBB-UHFFFAOYSA-N 0 0 194.238 0.753 20 30 ACEDRN CC#CCN(C)c1nccc(OC)n1 645064164 371939904 /nfs/dbraw/zinc/93/99/04/371939904.db2.gz QBHCMKSGMYKQFA-UHFFFAOYSA-N 0 0 191.234 0.945 20 30 ACEDRN C=CCNC(=O)c1ncc(OC)cn1 645027465 371939959 /nfs/dbraw/zinc/93/99/59/371939959.db2.gz RNPANQPIZSOKIR-UHFFFAOYSA-N 0 0 193.206 0.401 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)NC(C)C 645096690 371942650 /nfs/dbraw/zinc/94/26/50/371942650.db2.gz ZAFUJOTYCTZKHO-VIFPVBQESA-N 0 0 198.266 0.468 20 30 ACEDRN C=CCOCC[N@@H+](C)C[C@H](O)C1CC1 645090584 371943099 /nfs/dbraw/zinc/94/30/99/371943099.db2.gz OBOLGGSNMVYWNL-NSHDSACASA-N 0 0 199.294 0.892 20 30 ACEDRN C=CCOCCN1CCNC(=O)[C@@H]1C 645082688 371943519 /nfs/dbraw/zinc/94/35/19/371943519.db2.gz RJLZCBVEYXZSHE-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)NC(C)C 645096689 371943598 /nfs/dbraw/zinc/94/35/98/371943598.db2.gz ZAFUJOTYCTZKHO-SECBINFHSA-N 0 0 198.266 0.468 20 30 ACEDRN C=CCOCC[N@@H+](C)C[C@@H](O)C1CC1 645090583 371943626 /nfs/dbraw/zinc/94/36/26/371943626.db2.gz OBOLGGSNMVYWNL-LLVKDONJSA-N 0 0 199.294 0.892 20 30 ACEDRN C=CCOCCN1CCNC(=O)[C@H]1C 645082687 371943709 /nfs/dbraw/zinc/94/37/09/371943709.db2.gz RJLZCBVEYXZSHE-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCOCCN(C)Cc1nc[nH]n1 645090592 371944007 /nfs/dbraw/zinc/94/40/07/371944007.db2.gz SETCMKKUXROJPO-UHFFFAOYSA-N 0 0 196.254 0.439 20 30 ACEDRN C=CCOCC[N@@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1 645150877 371947736 /nfs/dbraw/zinc/94/77/36/371947736.db2.gz MAJOFVWTIDNMQE-URLYPYJESA-N 0 0 197.278 0.359 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)NCC 645170431 371949674 /nfs/dbraw/zinc/94/96/74/371949674.db2.gz CGVMMNSCRKCZRF-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN CC(=O)C1(C(=O)N[C@H](C)CC#N)CC1 645200078 371949704 /nfs/dbraw/zinc/94/97/04/371949704.db2.gz LMMBKJMIVPDUAY-SSDOTTSWSA-N 0 0 194.234 0.774 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)NCC 645170432 371949788 /nfs/dbraw/zinc/94/97/88/371949788.db2.gz CGVMMNSCRKCZRF-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN CC(=O)C1(C(=O)N[C@@H](C)CC#N)CC1 645200086 371950562 /nfs/dbraw/zinc/95/05/62/371950562.db2.gz LMMBKJMIVPDUAY-ZETCQYMHSA-N 0 0 194.234 0.774 20 30 ACEDRN C=CCNC(=O)CN1CCO[C@H](C)C1 645223363 371955322 /nfs/dbraw/zinc/95/53/22/371955322.db2.gz XORYMLZVHBXXGL-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCNC(=O)CN1CCO[C@@H](C)C1 645225280 371955438 /nfs/dbraw/zinc/95/54/38/371955438.db2.gz XORYMLZVHBXXGL-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCNC(=O)[C@@H](C)N(C)CC#CC 645262192 371957292 /nfs/dbraw/zinc/95/72/92/371957292.db2.gz LISHFRXPOQDUPX-SNVBAGLBSA-N 0 0 194.278 0.632 20 30 ACEDRN C=CCNC(=O)[C@H](C)N(C)CC#CC 645262191 371957409 /nfs/dbraw/zinc/95/74/09/371957409.db2.gz LISHFRXPOQDUPX-JTQLQIEISA-N 0 0 194.278 0.632 20 30 ACEDRN CC#CCN(C)CC(=O)NCC(C)C 645262114 371957542 /nfs/dbraw/zinc/95/75/42/371957542.db2.gz DRYYKTSDKHUABG-UHFFFAOYSA-N 0 0 196.294 0.714 20 30 ACEDRN CC#CCN(C)CC(=O)N(C)C1CC1 645262032 371958095 /nfs/dbraw/zinc/95/80/95/371958095.db2.gz MDGLWMHZDDLZFU-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CCN(C)CC(=O)N[C@H](C)CC 645262127 371958455 /nfs/dbraw/zinc/95/84/55/371958455.db2.gz IEMFDGTWIJDYJJ-SNVBAGLBSA-N 0 0 196.294 0.856 20 30 ACEDRN CC#CCN(C)[C@@H](C)C(=O)NCCC 645262024 371958510 /nfs/dbraw/zinc/95/85/10/371958510.db2.gz GUMHWUUDCCRNJQ-JTQLQIEISA-N 0 0 196.294 0.856 20 30 ACEDRN CC#CCN(C)CC(=O)N[C@@H](C)CC 645262126 371958539 /nfs/dbraw/zinc/95/85/39/371958539.db2.gz IEMFDGTWIJDYJJ-JTQLQIEISA-N 0 0 196.294 0.856 20 30 ACEDRN CC#CCN(C)CC(=O)NCCCC 645262087 371958611 /nfs/dbraw/zinc/95/86/11/371958611.db2.gz TUQCJPWIDNQQIB-UHFFFAOYSA-N 0 0 196.294 0.858 20 30 ACEDRN CC#CCN(C)[C@H](C)C(=O)NCCC 645262025 371958760 /nfs/dbraw/zinc/95/87/60/371958760.db2.gz GUMHWUUDCCRNJQ-SNVBAGLBSA-N 0 0 196.294 0.856 20 30 ACEDRN CC#CCN(C)[C@@H](C)c1nnnn1C 645262276 371958846 /nfs/dbraw/zinc/95/88/46/371958846.db2.gz LHQLTCBRIDKXHB-QMMMGPOBSA-N 0 0 193.254 0.226 20 30 ACEDRN CC#CCN(C)Cc1nnc(CC)[nH]1 645262310 371959004 /nfs/dbraw/zinc/95/90/04/371959004.db2.gz QFXWNDMFGHGPBQ-UHFFFAOYSA-N 0 0 192.266 0.822 20 30 ACEDRN CC#CCN(C)CC(=O)NCC1CC1 645262068 371959016 /nfs/dbraw/zinc/95/90/16/371959016.db2.gz GQQOXIUSOVASSH-UHFFFAOYSA-N 0 0 194.278 0.468 20 30 ACEDRN CC#CCN(C)[C@H](C)c1nnnn1C 645262275 371959117 /nfs/dbraw/zinc/95/91/17/371959117.db2.gz LHQLTCBRIDKXHB-MRVPVSSYSA-N 0 0 193.254 0.226 20 30 ACEDRN CC#CCN(C)[C@@H](C)C(=O)NC1CC1 645262391 371960019 /nfs/dbraw/zinc/96/00/19/371960019.db2.gz HUHOJOPXKNNRPN-VIFPVBQESA-N 0 0 194.278 0.609 20 30 ACEDRN CC#CCN(C)[C@H](C)c1nncn1C 645262399 371960063 /nfs/dbraw/zinc/96/00/63/371960063.db2.gz LDJNTMMASVWIEU-SECBINFHSA-N 0 0 192.266 0.831 20 30 ACEDRN CC#CCN(C)[C@@H]1CCCN(C)C1=O 645262357 371960588 /nfs/dbraw/zinc/96/05/88/371960588.db2.gz WDWUBVQCWOCRMN-SNVBAGLBSA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CCN(C)[C@H]1CCCN(C)C1=O 645262355 371960414 /nfs/dbraw/zinc/96/04/14/371960414.db2.gz WDWUBVQCWOCRMN-JTQLQIEISA-N 0 0 194.278 0.562 20 30 ACEDRN CC#CCN(C)[C@H](C)C(=O)NC1CC1 645262390 371960714 /nfs/dbraw/zinc/96/07/14/371960714.db2.gz HUHOJOPXKNNRPN-SECBINFHSA-N 0 0 194.278 0.609 20 30 ACEDRN CC#CCN(C)[C@@H](C)c1nncn1C 645262400 371961161 /nfs/dbraw/zinc/96/11/61/371961161.db2.gz LDJNTMMASVWIEU-VIFPVBQESA-N 0 0 192.266 0.831 20 30 ACEDRN CC#CCCNC(=O)NC[C@H](O)CC 645448961 371961889 /nfs/dbraw/zinc/96/18/89/371961889.db2.gz LBYGALIHUPERHF-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN CC#CC[C@@H](CO)Nc1ncccn1 645404045 371961930 /nfs/dbraw/zinc/96/19/30/371961930.db2.gz UDVFEVDOLICZHI-VIFPVBQESA-N 0 0 191.234 0.663 20 30 ACEDRN CC#CC[C@H](CO)Nc1ncccn1 645404040 371962045 /nfs/dbraw/zinc/96/20/45/371962045.db2.gz UDVFEVDOLICZHI-SECBINFHSA-N 0 0 191.234 0.663 20 30 ACEDRN CC(=O)C1(C(=O)NC[C@@H](C)C#N)CC1 645371364 371962048 /nfs/dbraw/zinc/96/20/48/371962048.db2.gz LCTHBSUXZVHKPR-ZETCQYMHSA-N 0 0 194.234 0.631 20 30 ACEDRN CC(=O)C1(C(=O)NC[C@H](C)C#N)CC1 645371356 371962128 /nfs/dbraw/zinc/96/21/28/371962128.db2.gz LCTHBSUXZVHKPR-SSDOTTSWSA-N 0 0 194.234 0.631 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cnnn1CC 645764798 371962744 /nfs/dbraw/zinc/96/27/44/371962744.db2.gz MPJXKCWWBFILBV-SSDOTTSWSA-N 0 0 194.238 0.602 20 30 ACEDRN C=CCC(C)(C)C(=O)Nc1nn[nH]n1 645488566 371963075 /nfs/dbraw/zinc/96/30/75/371963075.db2.gz DXSZZSGTYFFEID-UHFFFAOYSA-N 0 0 195.226 0.741 20 30 ACEDRN C=CCC(C)(C)C(=O)NCCC(N)=O 645557496 371963775 /nfs/dbraw/zinc/96/37/75/371963775.db2.gz XDNMJHGECJBYGR-UHFFFAOYSA-N 0 0 198.266 0.580 20 30 ACEDRN CC#CCNC(=O)c1cnnn1CC 645947179 371972407 /nfs/dbraw/zinc/97/24/07/371972407.db2.gz GCUBPWCLGUELJK-UHFFFAOYSA-N 0 0 192.222 0.051 20 30 ACEDRN C=C(C)CNC(=O)c1cnnn1CC 645992287 371973681 /nfs/dbraw/zinc/97/36/81/371973681.db2.gz YBOXBDVLVUBVPC-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN CC#CCCNC(=O)C1(C(C)=O)CC1 645966748 371973713 /nfs/dbraw/zinc/97/37/13/371973713.db2.gz ANJDUVUTPFFFMD-UHFFFAOYSA-N 0 0 193.246 0.885 20 30 ACEDRN C=CCN(C)C(=O)c1cnnn1CC 645992257 371974008 /nfs/dbraw/zinc/97/40/08/371974008.db2.gz MGVATUGCLJHVAW-UHFFFAOYSA-N 0 0 194.238 0.556 20 30 ACEDRN CC(=O)C1(C(=O)NCCCC#N)CC1 645974813 371974312 /nfs/dbraw/zinc/97/43/12/371974312.db2.gz LQWDAJOKDXMYDI-UHFFFAOYSA-N 0 0 194.234 0.776 20 30 ACEDRN CCO[C@@H]1CCCN(C(=O)CC#N)C1 42424974 375299335 /nfs/dbraw/zinc/29/93/35/375299335.db2.gz XNWNTELLYQQCLJ-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN CCO[C@H]1CCCN(C(=O)CC#N)C1 42424975 375300174 /nfs/dbraw/zinc/30/01/74/375300174.db2.gz XNWNTELLYQQCLJ-VIFPVBQESA-N 0 0 196.250 0.928 20 30 ACEDRN C[C@@H](CO)NC(=O)C1(C#N)CCCC1 63245281 375315131 /nfs/dbraw/zinc/31/51/31/375315131.db2.gz FAVHXLMVLHGOQJ-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN C[C@H](CO)NC(=O)C1(C#N)CCCC1 63245282 375315548 /nfs/dbraw/zinc/31/55/48/375315548.db2.gz FAVHXLMVLHGOQJ-MRVPVSSYSA-N 0 0 196.250 0.567 20 30 ACEDRN CNC(=O)c1ccc(C#N)c(C)n1 70187284 375322280 /nfs/dbraw/zinc/32/22/80/375322280.db2.gz OKFIEBSUEVOBEA-UHFFFAOYSA-N 0 0 175.191 0.621 20 30 ACEDRN N#Cc1ccc(N2CC(O)C2)c(F)c1 70838725 375339853 /nfs/dbraw/zinc/33/98/53/375339853.db2.gz OSCYLIRIWREYLG-UHFFFAOYSA-N 0 0 192.193 0.878 20 30 ACEDRN CC[C@H]1C(=O)NCCN1CCCC#N 82476666 375363601 /nfs/dbraw/zinc/36/36/01/375363601.db2.gz XIBIXFTTXURXRT-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN N#Cc1ccc(OCC(N)=O)cc1F 82644261 375368715 /nfs/dbraw/zinc/36/87/15/375368715.db2.gz ZWJDUACOWBZSIZ-UHFFFAOYSA-N 0 0 194.165 0.561 20 30 ACEDRN N#Cc1c(F)cccc1N1CC(O)C1 82403642 375359516 /nfs/dbraw/zinc/35/95/16/375359516.db2.gz XQAQMDLULBXAJQ-UHFFFAOYSA-N 0 0 192.193 0.878 20 30 ACEDRN CC1(C)C(=O)NCCN1CCCC#N 82475387 375362779 /nfs/dbraw/zinc/36/27/79/375362779.db2.gz OISGLDLOYPFKEQ-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CC[C@H]1C(=O)NCCN1CCC#N 82476662 375363000 /nfs/dbraw/zinc/36/30/00/375363000.db2.gz GREIEAYECJXPHU-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CC[C@@H]1C(=O)NCCN1CCCC#N 82476665 375363130 /nfs/dbraw/zinc/36/31/30/375363130.db2.gz XIBIXFTTXURXRT-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN CC1(C)C(=O)NCCN1CCC#N 82475386 375363686 /nfs/dbraw/zinc/36/36/86/375363686.db2.gz BFMNDRSDNYJKFC-UHFFFAOYSA-N 0 0 181.239 0.110 20 30 ACEDRN N#Cc1cc(F)ccc1N1CC(O)C1 82516601 375364742 /nfs/dbraw/zinc/36/47/42/375364742.db2.gz KXBITRSPHULYGV-UHFFFAOYSA-N 0 0 192.193 0.878 20 30 ACEDRN N#Cc1ncn(CC2CCC2)n1 83842029 375384584 /nfs/dbraw/zinc/38/45/84/375384584.db2.gz IQEVCERFIXNELF-UHFFFAOYSA-N 0 0 162.196 0.950 20 30 ACEDRN N#CCC(=O)N1C[C@@H]2CC[C@H](C1)O2 85542005 375385931 /nfs/dbraw/zinc/38/59/31/375385931.db2.gz DSTNDJFRRJIGAI-OCAPTIKFSA-N 0 0 180.207 0.290 20 30 ACEDRN C[C@H](C#N)S(=O)(=O)NCC1CC1 83920456 375386438 /nfs/dbraw/zinc/38/64/38/375386438.db2.gz AFLLYQUVMWHLOV-ZCFIWIBFSA-N 0 0 188.252 0.228 20 30 ACEDRN C[C@@H](C#N)S(=O)(=O)NCC1CC1 83920454 375386945 /nfs/dbraw/zinc/38/69/45/375386945.db2.gz AFLLYQUVMWHLOV-LURJTMIESA-N 0 0 188.252 0.228 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CCC(=O)NC1 131885355 375393739 /nfs/dbraw/zinc/39/37/39/375393739.db2.gz RRJKDTJUQVVZDH-MRVPVSSYSA-N 0 0 196.250 0.157 20 30 ACEDRN CN(C(=O)CC#N)[C@@H]1CCCC[C@H]1O 131608389 375393935 /nfs/dbraw/zinc/39/39/35/375393935.db2.gz AMFGRYWJFPEYKU-RKDXNWHRSA-N 0 0 196.250 0.662 20 30 ACEDRN C=CCN(C)C(=O)c1ccc(=O)[nH]c1 131376032 375393972 /nfs/dbraw/zinc/39/39/72/375393972.db2.gz ONQAZXZVAPFUHG-UHFFFAOYSA-N 0 0 192.218 0.633 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CCC(=O)NC1 131885595 375393994 /nfs/dbraw/zinc/39/39/94/375393994.db2.gz RRJKDTJUQVVZDH-QMMMGPOBSA-N 0 0 196.250 0.157 20 30 ACEDRN C=C(CC)CS(C)(=O)=O 201162859 375407329 /nfs/dbraw/zinc/40/73/29/375407329.db2.gz MPODKXRFRKHJMA-UHFFFAOYSA-N 0 0 148.227 0.997 20 30 ACEDRN Cc1cnc(/C(N)=N/O)c(C)c1 227556904 375423163 /nfs/dbraw/zinc/42/31/63/375423163.db2.gz QYVAMDRSONMNRU-UHFFFAOYSA-N 0 0 165.196 0.793 20 30 ACEDRN N#CCC(=O)N[C@H]1CCO[C@H]1C1CC1 229012033 375423956 /nfs/dbraw/zinc/42/39/56/375423956.db2.gz BUDGDZJMXQGBQC-WPRPVWTQSA-N 0 0 194.234 0.584 20 30 ACEDRN C[C@]1(NC(=O)CC#N)CCCOC1 229014844 375423975 /nfs/dbraw/zinc/42/39/75/375423975.db2.gz BJNHRZPWUJUDKM-VIFPVBQESA-N 0 0 182.223 0.585 20 30 ACEDRN N#CCC(=O)N[C@H]1CCO[C@@H]1C1CC1 229012020 375424092 /nfs/dbraw/zinc/42/40/92/375424092.db2.gz BUDGDZJMXQGBQC-WCBMZHEXSA-N 0 0 194.234 0.584 20 30 ACEDRN CO[C@H]1C[C@H](NC(=O)CC#N)C1(C)C 229000338 375424108 /nfs/dbraw/zinc/42/41/08/375424108.db2.gz QHUWHTMRKVOMMD-YUMQZZPRSA-N 0 0 196.250 0.830 20 30 ACEDRN CC1(CNC(=O)CC#N)CC1 228999184 375424202 /nfs/dbraw/zinc/42/42/02/375424202.db2.gz FWFJLVAYYKTXPW-UHFFFAOYSA-N 0 0 152.197 0.816 20 30 ACEDRN Cn1ccc(CNC(=O)CC#N)c1 228999145 375424269 /nfs/dbraw/zinc/42/42/69/375424269.db2.gz CCEXIPQQRBFOJY-UHFFFAOYSA-N 0 0 177.207 0.555 20 30 ACEDRN N#Cc1cc2c(N)[nH]nc2cn1 238613884 375430224 /nfs/dbraw/zinc/43/02/24/375430224.db2.gz ZGKVIIZJQMEQFQ-UHFFFAOYSA-N 0 0 159.152 0.412 20 30 ACEDRN Cn1c(C#N)cnc1Cl 258068823 375435151 /nfs/dbraw/zinc/43/51/51/375435151.db2.gz UGLDFVJCWFNQJQ-UHFFFAOYSA-N 0 0 141.561 0.945 20 30 in-vitro ACEDRN C[C@H]1C(=O)NCCCN1CCC#N 260593913 375435947 /nfs/dbraw/zinc/43/59/47/375435947.db2.gz BYTBXHVLKSYOLD-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN N#Cc1cnnc(NC2CC2)c1 260487324 375436059 /nfs/dbraw/zinc/43/60/59/375436059.db2.gz ZLZOUXOMBLOYIN-UHFFFAOYSA-N 0 0 160.180 0.923 20 30 ACEDRN CC#CCNC(=O)[C@@H]1CCCOC1 306151795 375438685 /nfs/dbraw/zinc/43/86/85/375438685.db2.gz HKWUJICPOYSYHF-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN CC#CCNC(=O)[C@H]1CCCOC1 306151797 375438824 /nfs/dbraw/zinc/43/88/24/375438824.db2.gz HKWUJICPOYSYHF-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN C#CCNC(=S)NC1CC=CC1 306147581 375439173 /nfs/dbraw/zinc/43/91/73/375439173.db2.gz ACGDGCPJZORTHY-UHFFFAOYSA-N 0 0 180.276 0.802 20 30 ACEDRN C=C(C)[C@H]1OCC[C@H]1C(=O)NC 306292910 375443305 /nfs/dbraw/zinc/44/33/05/375443305.db2.gz SYTXHLYCKGOMSA-HTQZYQBOSA-N 0 0 169.224 0.714 20 30 ACEDRN C[C@H](C#N)NC(=O)c1cccn1C 306454977 375446767 /nfs/dbraw/zinc/44/67/67/375446767.db2.gz ZVLUUGWSDOUBQF-SSDOTTSWSA-N 0 0 177.207 0.667 20 30 ACEDRN N#CCn1cnc2c(c1=O)CCC2 306464224 375447414 /nfs/dbraw/zinc/44/74/14/375447414.db2.gz JBEWCLNEIKFBQD-UHFFFAOYSA-N 0 0 175.191 0.256 20 30 ACEDRN CC#CCNC(=O)c1ccn(C)n1 306496791 375450148 /nfs/dbraw/zinc/45/01/48/375450148.db2.gz YKCLGXDITNFKSX-UHFFFAOYSA-N 0 0 177.207 0.173 20 30 ACEDRN CC#CC(=O)NC[C@H](C)OC 306507934 375450765 /nfs/dbraw/zinc/45/07/65/375450765.db2.gz ZSOGAJBZDWVOGS-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN CC#CC(=O)NC[C@@H](C)OC 306507933 375450912 /nfs/dbraw/zinc/45/09/12/375450912.db2.gz ZSOGAJBZDWVOGS-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C[C@@H](C#N)NC(=O)C1=COCC1 306507965 375450965 /nfs/dbraw/zinc/45/09/65/375450965.db2.gz ZVQVEYPAWPVVNG-LURJTMIESA-N 0 0 166.180 0.319 20 30 ACEDRN C#CC(=O)N1CCC(C)(OC)CC1 306507910 375451211 /nfs/dbraw/zinc/45/12/11/375451211.db2.gz ZNRMPBJISRJSDC-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN CC#CCNC(=O)c1cccn1C 306670598 375457034 /nfs/dbraw/zinc/45/70/34/375457034.db2.gz XTQIKMGBBGBLBA-UHFFFAOYSA-N 0 0 176.219 0.778 20 30 ACEDRN CC#CCCn1c(C)cncc1=O 306669783 375457088 /nfs/dbraw/zinc/45/70/88/375457088.db2.gz XEHRIDVQDKJDEB-UHFFFAOYSA-N 0 0 176.219 0.965 20 30 ACEDRN C=CCN1CCN(C(=O)NC)CC1 306972417 375462623 /nfs/dbraw/zinc/46/26/23/375462623.db2.gz VWOJLCNZJQZDKU-UHFFFAOYSA-N 0 0 183.255 0.129 20 30 ACEDRN CC(C)(C#N)C(=O)N1CCCCN1 307298335 375467257 /nfs/dbraw/zinc/46/72/57/375467257.db2.gz QSUQPMRSERYJLT-UHFFFAOYSA-N 0 0 181.239 0.663 20 30 ACEDRN N#CCNC(=O)c1ncccc1Cl 307586891 375472092 /nfs/dbraw/zinc/47/20/92/375472092.db2.gz RFONWNOMSVJXJZ-UHFFFAOYSA-N 0 0 195.609 0.988 20 30 ACEDRN C=CCNC(=O)c1cccc(N)n1 307584907 375472166 /nfs/dbraw/zinc/47/21/66/375472166.db2.gz JZMBFOSAHIPNGL-UHFFFAOYSA-N 0 0 177.207 0.580 20 30 ACEDRN COCCN(CC#N)CC1CC1 316921182 375476936 /nfs/dbraw/zinc/47/69/36/375476936.db2.gz VLIWSXMZXYSKAA-UHFFFAOYSA-N 0 0 168.240 0.868 20 30 ACEDRN COCCN(CC#N)C[C@H]1CCCO1 317046690 375476975 /nfs/dbraw/zinc/47/69/75/375476975.db2.gz WECYJLCSAYDDOR-SNVBAGLBSA-N 0 0 198.266 0.637 20 30 ACEDRN COCCN(CC#N)C(=O)[C@@H]1C[C@@H]1C 317152099 375477511 /nfs/dbraw/zinc/47/75/11/375477511.db2.gz LMRWUUAGPFUMOM-DTWKUNHWSA-N 0 0 196.250 0.641 20 30 ACEDRN COCCN(CC#N)C(=O)[C@H]1C[C@H]1C 317152097 375477603 /nfs/dbraw/zinc/47/76/03/375477603.db2.gz LMRWUUAGPFUMOM-BDAKNGLRSA-N 0 0 196.250 0.641 20 30 ACEDRN COCCN(CC#N)C[C@@H]1CCCO1 317046686 375477794 /nfs/dbraw/zinc/47/77/94/375477794.db2.gz WECYJLCSAYDDOR-JTQLQIEISA-N 0 0 198.266 0.637 20 30 ACEDRN C=CCNC(=O)N(C)Cc1ncc[nH]1 327997061 375480838 /nfs/dbraw/zinc/48/08/38/375480838.db2.gz HQDGAVNZPJMELY-UHFFFAOYSA-N 0 0 194.238 0.737 20 30 ACEDRN N#CC1(NC(=O)[C@@H]2CCOC2)CCC1 334208897 375482527 /nfs/dbraw/zinc/48/25/27/375482527.db2.gz KHKXOZUBADZHPQ-MRVPVSSYSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CC1(NC(=O)[C@H]2CCOC2)CCC1 334208902 375482535 /nfs/dbraw/zinc/48/25/35/375482535.db2.gz KHKXOZUBADZHPQ-QMMMGPOBSA-N 0 0 194.234 0.585 20 30 ACEDRN N#CCNC(=O)Cc1ccc(O)cc1 336154406 375491907 /nfs/dbraw/zinc/49/19/07/375491907.db2.gz HSZCBIMJIQRTGI-UHFFFAOYSA-N 0 0 190.202 0.574 20 30 ACEDRN CC[C@H](F)Cn1cncc(C#N)c1=O 336189602 375493074 /nfs/dbraw/zinc/49/30/74/375493074.db2.gz ADFGYHVKJHNMHS-QMMMGPOBSA-N 0 0 195.197 0.863 20 30 ACEDRN CC[C@@H](F)Cn1cncc(C#N)c1=O 336189601 375493146 /nfs/dbraw/zinc/49/31/46/375493146.db2.gz ADFGYHVKJHNMHS-MRVPVSSYSA-N 0 0 195.197 0.863 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1CCO[C@H]1C 336486892 375493924 /nfs/dbraw/zinc/49/39/24/375493924.db2.gz PHHUMFFTZSOCJB-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1CCO[C@H]1C 336486893 375494172 /nfs/dbraw/zinc/49/41/72/375494172.db2.gz PHHUMFFTZSOCJB-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1CCO[C@@H]1C 336486894 375494330 /nfs/dbraw/zinc/49/43/30/375494330.db2.gz PHHUMFFTZSOCJB-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C=CCn1cc(-c2nc(C)no2)nn1 351340670 375497427 /nfs/dbraw/zinc/49/74/27/375497427.db2.gz YGERMMAUFPLXKE-UHFFFAOYSA-N 0 0 191.194 0.823 20 30 ACEDRN C=C(C)CN(CC#N)CC(=O)OC 388361216 375498679 /nfs/dbraw/zinc/49/86/79/375498679.db2.gz SUOCSWIJLRYXPM-UHFFFAOYSA-N 0 0 182.223 0.561 20 30 ACEDRN N#CCC(=O)N(CCO)CC1CC1 388353712 375498743 /nfs/dbraw/zinc/49/87/43/375498743.db2.gz PLVMGXKZWXCGMC-UHFFFAOYSA-N 0 0 182.223 0.131 20 30 ACEDRN N#CCCCNC(=O)NCCCF 388349324 375498914 /nfs/dbraw/zinc/49/89/14/375498914.db2.gz NTFDQXUIULURTC-UHFFFAOYSA-N 0 0 187.218 0.949 20 30 ACEDRN CN(CCC#N)Cc1cncn1C 393593729 375499319 /nfs/dbraw/zinc/49/93/19/375499319.db2.gz USSTZIQXFZDSLW-UHFFFAOYSA-N 0 0 178.239 0.766 20 30 ACEDRN CC[C@H](CC#N)N[C@H](CC)C(N)=O 393598929 375499383 /nfs/dbraw/zinc/49/93/83/375499383.db2.gz MZUNZKARYLAGDF-HTQZYQBOSA-N 0 0 183.255 0.532 20 30 ACEDRN CC#CCn1nc(CC)n(CC)c1=O 401410667 375513471 /nfs/dbraw/zinc/51/34/71/375513471.db2.gz VQMNGDRDASOWGZ-UHFFFAOYSA-N 0 0 193.250 0.650 20 30 ACEDRN C=CCn1nc(CC)n(CC)c1=O 401412091 375514005 /nfs/dbraw/zinc/51/40/05/375514005.db2.gz WCPJYRLPQMZMNG-UHFFFAOYSA-N 0 0 181.239 0.813 20 30 ACEDRN C=CCCCn1cc(CCO)nn1 404459730 375533741 /nfs/dbraw/zinc/53/37/41/375533741.db2.gz PYGFNKYTTHVEAD-UHFFFAOYSA-N 0 0 181.239 0.779 20 30 ACEDRN CC#CCNCc1cn(CC)nn1 404509840 375535108 /nfs/dbraw/zinc/53/51/08/375535108.db2.gz PWCMRQNHTLXKBM-UHFFFAOYSA-N 0 0 178.239 0.411 20 30 ACEDRN CC(=O)C1CC(C=O)C1 521400283 375543067 /nfs/dbraw/zinc/54/30/67/375543067.db2.gz IDOTWDKQUGAGEV-UHFFFAOYSA-N 0 0 126.155 0.801 20 30 ACEDRN CC(C)([C@H]1C[C@H]1C=O)S(C)(=O)=O 521400312 375543097 /nfs/dbraw/zinc/54/30/97/375543097.db2.gz IZXCZGYVCSEPIY-BQBZGAKWSA-N 0 0 190.264 0.645 20 30 ACEDRN CC(C)([C@@H]1C[C@H]1C=O)S(C)(=O)=O 521400313 375543111 /nfs/dbraw/zinc/54/31/11/375543111.db2.gz IZXCZGYVCSEPIY-NKWVEPMBSA-N 0 0 190.264 0.645 20 30 ACEDRN CC(C)([C@@H]1C[C@@H]1C=O)S(C)(=O)=O 521400317 375543671 /nfs/dbraw/zinc/54/36/71/375543671.db2.gz IZXCZGYVCSEPIY-RNFRBKRXSA-N 0 0 190.264 0.645 20 30 ACEDRN N#CC1(NC(=O)c2cc(F)c[nH]2)CC1 590254310 375559217 /nfs/dbraw/zinc/55/92/17/375559217.db2.gz JNXNSGVOLWNXRN-UHFFFAOYSA-N 0 0 193.181 0.940 20 30 ACEDRN CCN(CC#N)[C@@H](C(=O)OC)C1CC1 591012837 375560055 /nfs/dbraw/zinc/56/00/55/375560055.db2.gz NTXHPXAYGRVUMF-SECBINFHSA-N 0 0 196.250 0.783 20 30 ACEDRN CCN(CC#N)[C@H](C(=O)OC)C1CC1 591012838 375560075 /nfs/dbraw/zinc/56/00/75/375560075.db2.gz NTXHPXAYGRVUMF-VIFPVBQESA-N 0 0 196.250 0.783 20 30 ACEDRN C=CCOCC(=O)NCc1cc[nH]n1 591133911 375560471 /nfs/dbraw/zinc/56/04/71/375560471.db2.gz JONVWNVVOKPXPY-UHFFFAOYSA-N 0 0 195.222 0.229 20 30 ACEDRN CC(C)[C@H](C)C(=O)NCC#CCO 646128650 375580421 /nfs/dbraw/zinc/58/04/21/375580421.db2.gz LGNKSSFSQPRAIV-VIFPVBQESA-N 0 0 183.251 0.390 20 30 ACEDRN Cn1ncc(C#N)c1N1CC[C@H](F)C1 596252675 375564402 /nfs/dbraw/zinc/56/44/02/375564402.db2.gz INDIVFSLZUWOGJ-QMMMGPOBSA-N 0 0 194.213 0.840 20 30 ACEDRN N#CCC1(Cn2ccnn2)CC1 596252289 375564433 /nfs/dbraw/zinc/56/44/33/375564433.db2.gz INZHTBFAVJWIQC-UHFFFAOYSA-N 0 0 162.196 0.972 20 30 ACEDRN N#Cc1cc(N2CC[C@@H](F)C2)ncn1 596253436 375564443 /nfs/dbraw/zinc/56/44/43/375564443.db2.gz UFAOTLDMIBANHP-SSDOTTSWSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1cnnc(N2CC[C@@H](F)C2)c1 596253481 375564454 /nfs/dbraw/zinc/56/44/54/375564454.db2.gz UNKVYEMJTUOYQY-MRVPVSSYSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1cnnc(N2CC[C@H](F)C2)c1 596253483 375564460 /nfs/dbraw/zinc/56/44/60/375564460.db2.gz UNKVYEMJTUOYQY-QMMMGPOBSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1ccc(N2CC[C@@H](F)C2)nn1 596252894 375564481 /nfs/dbraw/zinc/56/44/81/375564481.db2.gz NEASTXHZISTDJZ-SSDOTTSWSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1cc(N2CC[C@H](F)C2)ncn1 596253437 375564490 /nfs/dbraw/zinc/56/44/90/375564490.db2.gz UFAOTLDMIBANHP-ZETCQYMHSA-N 0 0 192.197 0.896 20 30 ACEDRN N#Cc1ccc(N2CC[C@H](F)C2)nn1 596252895 375564536 /nfs/dbraw/zinc/56/45/36/375564536.db2.gz NEASTXHZISTDJZ-ZETCQYMHSA-N 0 0 192.197 0.896 20 30 ACEDRN Cn1ncc(C#N)c1N1CC[C@@H](F)C1 596252674 375564547 /nfs/dbraw/zinc/56/45/47/375564547.db2.gz INDIVFSLZUWOGJ-MRVPVSSYSA-N 0 0 194.213 0.840 20 30 ACEDRN N#CCCCC(=O)N1CCOCCN1 597705226 375565161 /nfs/dbraw/zinc/56/51/61/375565161.db2.gz BGDMEXQVGCJIKY-UHFFFAOYSA-N 0 0 197.238 0.044 20 30 ACEDRN CCSCCn1cc(C#N)nn1 603336817 375566777 /nfs/dbraw/zinc/56/67/77/375566777.db2.gz SDNWFEYWSVAYHN-UHFFFAOYSA-N 0 0 182.252 0.903 20 30 ACEDRN N#Cc1cn(CC2CCC2)nn1 603336827 375566792 /nfs/dbraw/zinc/56/67/92/375566792.db2.gz SMOPMBACQLUJBS-UHFFFAOYSA-N 0 0 162.196 0.950 20 30 ACEDRN CCC[C@@](C)(O)C(=O)N(CC)CC#N 611213854 375568443 /nfs/dbraw/zinc/56/84/43/375568443.db2.gz XYVBDFZHGAOSPJ-SNVBAGLBSA-N 0 0 198.266 0.910 20 30 ACEDRN CCC[C@](C)(O)C(=O)N(CC)CC#N 611213852 375568554 /nfs/dbraw/zinc/56/85/54/375568554.db2.gz XYVBDFZHGAOSPJ-JTQLQIEISA-N 0 0 198.266 0.910 20 30 ACEDRN CC[C@H](C)CC(=O)NCC#CCO 646128047 375578772 /nfs/dbraw/zinc/57/87/72/375578772.db2.gz IGNKABMEIMDXFC-VIFPVBQESA-N 0 0 183.251 0.535 20 30 ACEDRN Cc1cc(C(=O)NCC#CCO)co1 646128385 375578930 /nfs/dbraw/zinc/57/89/30/375578930.db2.gz CGPCEMXTGGMNLR-UHFFFAOYSA-N 0 0 193.202 0.314 20 30 ACEDRN CC#CCCCC(=O)NCC#CCO 646128032 375578951 /nfs/dbraw/zinc/57/89/51/375578951.db2.gz ZCIWPTSJHATWCA-UHFFFAOYSA-N 0 0 193.246 0.292 20 30 ACEDRN O=C(CC1CCC1)NCC#CCO 646128043 375578954 /nfs/dbraw/zinc/57/89/54/375578954.db2.gz GPNHGFHNXPDLCV-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(C)CC1 646562871 375594214 /nfs/dbraw/zinc/59/42/14/375594214.db2.gz KUHSMFRTEVRZQC-VIFPVBQESA-N 0 0 183.251 0.792 20 30 ACEDRN CCCC[C@H](C)C(=O)NCC#CCO 646128048 375579034 /nfs/dbraw/zinc/57/90/34/375579034.db2.gz LGDBHHDJVAYXGB-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN CCCC[C@@H](C)C(=O)NCC#CCO 646128049 375579160 /nfs/dbraw/zinc/57/91/60/375579160.db2.gz LGDBHHDJVAYXGB-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN CC[C@@H](C)CC(=O)NCC#CCO 646128046 375579198 /nfs/dbraw/zinc/57/91/98/375579198.db2.gz IGNKABMEIMDXFC-SECBINFHSA-N 0 0 183.251 0.535 20 30 ACEDRN CC(C)[C@@H](C)C(=O)NCC#CCO 646128649 375580543 /nfs/dbraw/zinc/58/05/43/375580543.db2.gz LGNKSSFSQPRAIV-SECBINFHSA-N 0 0 183.251 0.390 20 30 ACEDRN CC(C)(C)CCC(=O)NCC#CCO 646128643 375580556 /nfs/dbraw/zinc/58/05/56/375580556.db2.gz GPQLBGHPAIMOAL-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CCC(C)(CC)C(=O)NCC#CCO 646128645 375580625 /nfs/dbraw/zinc/58/06/25/375580625.db2.gz HUNBWGCVHVFKFG-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN O=C(CCC1CC1)NCC#CCO 646128400 375580654 /nfs/dbraw/zinc/58/06/54/375580654.db2.gz WNXRORZQNDJIPR-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN CC1(C(=O)NCC#CCO)CCC1 646128663 375580753 /nfs/dbraw/zinc/58/07/53/375580753.db2.gz SFFWTBLGLIWRGQ-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccccc1O 646602285 375597942 /nfs/dbraw/zinc/59/79/42/375597942.db2.gz BEFCVHWEKUAMJG-QMMMGPOBSA-N 0 0 193.202 0.878 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(C1CC1)C1CC1 646633583 375599303 /nfs/dbraw/zinc/59/93/03/375599303.db2.gz BGJXUDNPMLJIML-SECBINFHSA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cc(C)nn1C 646653183 375600196 /nfs/dbraw/zinc/60/01/96/375600196.db2.gz UIHDYLFVYGIOOH-ZETCQYMHSA-N 0 0 195.222 0.214 20 30 ACEDRN C=CCCC(=O)NC1(CCO)CC1 646425384 375592496 /nfs/dbraw/zinc/59/24/96/375592496.db2.gz LKRZHNUIEKAZJB-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=CCCC(=O)Nc1ncn(C)n1 646426681 375593239 /nfs/dbraw/zinc/59/32/39/375593239.db2.gz QKXAHYBPWSYXRP-UHFFFAOYSA-N 0 0 180.211 0.720 20 30 ACEDRN C=C[C@H](O)C(=O)NC(C)C 646559977 375593576 /nfs/dbraw/zinc/59/35/76/375593576.db2.gz NMXBHFSRCAEIQJ-LURJTMIESA-N 0 0 143.186 0.058 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCC1 646563557 375593580 /nfs/dbraw/zinc/59/35/80/375593580.db2.gz XYICCCXWMDENJZ-ZETCQYMHSA-N 0 0 155.197 0.156 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccccc1 646563254 375593591 /nfs/dbraw/zinc/59/35/91/375593591.db2.gz DWIUVJGQYPRMPX-JTQLQIEISA-N 0 0 191.230 0.850 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](C)CC 646561498 375593601 /nfs/dbraw/zinc/59/36/01/375593601.db2.gz YCPQEGYOFIWJJH-NKWVEPMBSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](C)CC 646561497 375593627 /nfs/dbraw/zinc/59/36/27/375593627.db2.gz YCPQEGYOFIWJJH-BQBZGAKWSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](C)O[C@H](C)C1 646562376 375593669 /nfs/dbraw/zinc/59/36/69/375593669.db2.gz ZYZMOFMEQNPHAE-YIZRAAEISA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCCC 646561431 375593681 /nfs/dbraw/zinc/59/36/81/375593681.db2.gz QSTCMMLNXZACRM-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCCC 646561432 375593697 /nfs/dbraw/zinc/59/36/97/375593697.db2.gz QSTCMMLNXZACRM-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CCCCC1 646564298 375593714 /nfs/dbraw/zinc/59/37/14/375593714.db2.gz RDPYGKIBNCGGLN-SECBINFHSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)CC 646561500 375593880 /nfs/dbraw/zinc/59/38/80/375593880.db2.gz YCPQEGYOFIWJJH-RQJHMYQMSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(C)C 646559978 375593942 /nfs/dbraw/zinc/59/39/42/375593942.db2.gz NMXBHFSRCAEIQJ-ZCFIWIBFSA-N 0 0 143.186 0.058 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccco1 646560951 375593984 /nfs/dbraw/zinc/59/39/84/375593984.db2.gz GQWWOZKBOMAIHE-QMMMGPOBSA-N 0 0 181.191 0.443 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCCCC1 646561224 375594034 /nfs/dbraw/zinc/59/40/34/375594034.db2.gz KOZYYFATDZNOOD-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)CC 646561499 375594098 /nfs/dbraw/zinc/59/40/98/375594098.db2.gz YCPQEGYOFIWJJH-RNFRBKRXSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCCCC1 646561225 375594123 /nfs/dbraw/zinc/59/41/23/375594123.db2.gz KOZYYFATDZNOOD-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccccc1 646563255 375594156 /nfs/dbraw/zinc/59/41/56/375594156.db2.gz DWIUVJGQYPRMPX-SNVBAGLBSA-N 0 0 191.230 0.850 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@H](C)O[C@H](C)C1 646562375 375594175 /nfs/dbraw/zinc/59/41/75/375594175.db2.gz ZYZMOFMEQNPHAE-HRDYMLBCSA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCC1 646563556 375594181 /nfs/dbraw/zinc/59/41/81/375594181.db2.gz XYICCCXWMDENJZ-SSDOTTSWSA-N 0 0 155.197 0.156 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CCCCC1 646564299 375594243 /nfs/dbraw/zinc/59/42/43/375594243.db2.gz RDPYGKIBNCGGLN-VIFPVBQESA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccco1 646560949 375594262 /nfs/dbraw/zinc/59/42/62/375594262.db2.gz GQWWOZKBOMAIHE-MRVPVSSYSA-N 0 0 181.191 0.443 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(C)CC1 646562868 375594288 /nfs/dbraw/zinc/59/42/88/375594288.db2.gz KUHSMFRTEVRZQC-SECBINFHSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)Cc1ccco1 646565826 375594830 /nfs/dbraw/zinc/59/48/30/375594830.db2.gz AJFQRPMUEXIZBH-SECBINFHSA-N 0 0 195.218 0.785 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)Cc1ccco1 646565827 375594944 /nfs/dbraw/zinc/59/49/44/375594944.db2.gz AJFQRPMUEXIZBH-VIFPVBQESA-N 0 0 195.218 0.785 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1nccs1 646569000 375594984 /nfs/dbraw/zinc/59/49/84/375594984.db2.gz IVSKQMXXJCBLIR-YFKPBYRVSA-N 0 0 184.220 0.629 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC 646569369 375595036 /nfs/dbraw/zinc/59/50/36/375595036.db2.gz KIGRSOGFOGYAHV-ZCFIWIBFSA-N 0 0 143.186 0.060 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC 646569368 375595097 /nfs/dbraw/zinc/59/50/97/375595097.db2.gz KIGRSOGFOGYAHV-LURJTMIESA-N 0 0 143.186 0.060 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1nccs1 646568999 375595186 /nfs/dbraw/zinc/59/51/86/375595186.db2.gz IVSKQMXXJCBLIR-RXMQYKEDSA-N 0 0 184.220 0.629 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H](C)C1 646568920 375595373 /nfs/dbraw/zinc/59/53/73/375595373.db2.gz CVOCDHUEOKYUPS-BDAKNGLRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@H](C)C1 646568921 375595449 /nfs/dbraw/zinc/59/54/49/375595449.db2.gz CVOCDHUEOKYUPS-DTWKUNHWSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H](C)C1 646568922 375595464 /nfs/dbraw/zinc/59/54/64/375595464.db2.gz CVOCDHUEOKYUPS-IUCAKERBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@@H](C)C1 646568923 375595584 /nfs/dbraw/zinc/59/55/84/375595584.db2.gz CVOCDHUEOKYUPS-RKDXNWHRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccccn1 646577028 375596077 /nfs/dbraw/zinc/59/60/77/375596077.db2.gz DDXPSJAVRNCBJF-SECBINFHSA-N 0 0 192.218 0.245 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1cccnc1 646577587 375596086 /nfs/dbraw/zinc/59/60/86/375596086.db2.gz YXEQHOQIMCKZIB-VIFPVBQESA-N 0 0 192.218 0.245 20 30 ACEDRN C=CCNC(=O)Cc1cncc(O)c1 646581432 375596173 /nfs/dbraw/zinc/59/61/73/375596173.db2.gz KRQKQIDLKJRHCN-UHFFFAOYSA-N 0 0 192.218 0.632 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccncc1 646577294 375596229 /nfs/dbraw/zinc/59/62/29/375596229.db2.gz VSNGWEDMYCJQNX-SECBINFHSA-N 0 0 192.218 0.245 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccccn1 646577029 375596241 /nfs/dbraw/zinc/59/62/41/375596241.db2.gz DDXPSJAVRNCBJF-VIFPVBQESA-N 0 0 192.218 0.245 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC(C)C 646577757 375596278 /nfs/dbraw/zinc/59/62/78/375596278.db2.gz JSFZCLRBYJVBGV-QMMMGPOBSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)CCc1ccon1 646581379 375596323 /nfs/dbraw/zinc/59/63/23/375596323.db2.gz GKYBBWBQBDUXIO-UHFFFAOYSA-N 0 0 180.207 0.909 20 30 ACEDRN C=CCNC(=O)c1cc(O)cc(=O)[nH]1 646581614 375596336 /nfs/dbraw/zinc/59/63/36/375596336.db2.gz ZXRUQNHPYOZGIG-UHFFFAOYSA-N 0 0 194.190 0.409 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1cccs1 646580253 375596414 /nfs/dbraw/zinc/59/64/14/375596414.db2.gz JAIWEWCVJABADM-QMMMGPOBSA-N 0 0 197.259 0.911 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCC 646583829 375596558 /nfs/dbraw/zinc/59/65/58/375596558.db2.gz JWVQYIDTDYAJAY-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccncc1 646577295 375596593 /nfs/dbraw/zinc/59/65/93/375596593.db2.gz VSNGWEDMYCJQNX-VIFPVBQESA-N 0 0 192.218 0.245 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC(C)C 646577756 375596620 /nfs/dbraw/zinc/59/66/20/375596620.db2.gz JSFZCLRBYJVBGV-MRVPVSSYSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCC 646583830 375596684 /nfs/dbraw/zinc/59/66/84/375596684.db2.gz JWVQYIDTDYAJAY-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1cccnc1 646577586 375596783 /nfs/dbraw/zinc/59/67/83/375596783.db2.gz YXEQHOQIMCKZIB-SECBINFHSA-N 0 0 192.218 0.245 20 30 ACEDRN C=CCNC(=O)Cc1cc(C)no1 646581377 375596861 /nfs/dbraw/zinc/59/68/61/375596861.db2.gz GBFYHHHUKLOANN-UHFFFAOYSA-N 0 0 180.207 0.828 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1cccs1 646580252 375596853 /nfs/dbraw/zinc/59/68/53/375596853.db2.gz JAIWEWCVJABADM-MRVPVSSYSA-N 0 0 197.259 0.911 20 30 ACEDRN C=C[C@@H](O)C(=O)NC(CC)CC 646584117 375597555 /nfs/dbraw/zinc/59/75/55/375597555.db2.gz ZRHJKJQNDKDXSD-MRVPVSSYSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ncccc1O 646590654 375597559 /nfs/dbraw/zinc/59/75/59/375597559.db2.gz WZYJCGRYJBTNKC-ZCFIWIBFSA-N 0 0 194.190 0.273 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccccc1O 646602284 375597593 /nfs/dbraw/zinc/59/75/93/375597593.db2.gz BEFCVHWEKUAMJG-MRVPVSSYSA-N 0 0 193.202 0.878 20 30 ACEDRN C=C[C@H](O)C(=O)NC(CC)CC 646584119 375597620 /nfs/dbraw/zinc/59/76/20/375597620.db2.gz ZRHJKJQNDKDXSD-QMMMGPOBSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CCCC 646602581 375597626 /nfs/dbraw/zinc/59/76/26/375597626.db2.gz YPAKMZAIPILMAE-QMMMGPOBSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccccn1 646585777 375597631 /nfs/dbraw/zinc/59/76/31/375597631.db2.gz TYNALFLURYYDMU-SSDOTTSWSA-N 0 0 178.191 0.567 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1nc(C)cs1 646611392 375597917 /nfs/dbraw/zinc/59/79/17/375597917.db2.gz YXMNDGHQWWRKAT-ZCFIWIBFSA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCOCC 646599683 375597698 /nfs/dbraw/zinc/59/76/98/375597698.db2.gz DAJUPPVNKKMAJC-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CCCC 646602580 375597737 /nfs/dbraw/zinc/59/77/37/375597737.db2.gz YPAKMZAIPILMAE-MRVPVSSYSA-N 0 0 171.240 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ncccc1O 646590653 375597800 /nfs/dbraw/zinc/59/78/00/375597800.db2.gz WZYJCGRYJBTNKC-LURJTMIESA-N 0 0 194.190 0.273 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccc(C)cn1 646584782 375597849 /nfs/dbraw/zinc/59/78/49/375597849.db2.gz IRYZJBRYEUCDNB-QMMMGPOBSA-N 0 0 192.218 0.875 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1nc(C)cs1 646611391 375597853 /nfs/dbraw/zinc/59/78/53/375597853.db2.gz YXMNDGHQWWRKAT-LURJTMIESA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1CCCC1 646584059 375597858 /nfs/dbraw/zinc/59/78/58/375597858.db2.gz VKPJVLWJXUHAID-MRVPVSSYSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cc(C)ccn1 646585181 375597861 /nfs/dbraw/zinc/59/78/61/375597861.db2.gz AGHDHWJMQCAVQV-MRVPVSSYSA-N 0 0 192.218 0.875 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cccc(C)n1 646585650 375597884 /nfs/dbraw/zinc/59/78/84/375597884.db2.gz MTMNQODPHMFGHO-QMMMGPOBSA-N 0 0 192.218 0.875 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccccn1 646585778 375597891 /nfs/dbraw/zinc/59/78/91/375597891.db2.gz TYNALFLURYYDMU-ZETCQYMHSA-N 0 0 178.191 0.567 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cc(C)ccn1 646585182 375597924 /nfs/dbraw/zinc/59/79/24/375597924.db2.gz AGHDHWJMQCAVQV-QMMMGPOBSA-N 0 0 192.218 0.875 20 30 ACEDRN C=C[C@H](O)C(=O)NC1CCCC1 646584060 375597926 /nfs/dbraw/zinc/59/79/26/375597926.db2.gz VKPJVLWJXUHAID-QMMMGPOBSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ncc(C)s1 646611223 375597931 /nfs/dbraw/zinc/59/79/31/375597931.db2.gz PKRFPMVYPDJXHE-LURJTMIESA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ncc(C)s1 646611224 375597949 /nfs/dbraw/zinc/59/79/49/375597949.db2.gz PKRFPMVYPDJXHE-ZCFIWIBFSA-N 0 0 198.247 0.937 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cccc(C)n1 646585649 375597965 /nfs/dbraw/zinc/59/79/65/375597965.db2.gz MTMNQODPHMFGHO-MRVPVSSYSA-N 0 0 192.218 0.875 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCOCC 646599684 375597987 /nfs/dbraw/zinc/59/79/87/375597987.db2.gz DAJUPPVNKKMAJC-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccc(C)cn1 646584780 375598019 /nfs/dbraw/zinc/59/80/19/375598019.db2.gz IRYZJBRYEUCDNB-MRVPVSSYSA-N 0 0 192.218 0.875 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1nnc(C)s1 646626152 375598753 /nfs/dbraw/zinc/59/87/53/375598753.db2.gz ZIFLRNPUVWVMOI-YFKPBYRVSA-N 0 0 199.235 0.332 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCO[C@@H](CC)C1 646632203 375598860 /nfs/dbraw/zinc/59/88/60/375598860.db2.gz DSOXGUFXFVYOCS-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1CC1 646630071 375598879 /nfs/dbraw/zinc/59/88/79/375598879.db2.gz OQBPMMONOUVJIN-SSDOTTSWSA-N 0 0 155.197 0.060 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](C)OC[C@H]1C 646646712 375598903 /nfs/dbraw/zinc/59/89/03/375598903.db2.gz KOVBUIXBAUMGLV-VGMNWLOBSA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1CC1 646630073 375598946 /nfs/dbraw/zinc/59/89/46/375598946.db2.gz OQBPMMONOUVJIN-ZETCQYMHSA-N 0 0 155.197 0.060 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1nncs1 646624553 375598965 /nfs/dbraw/zinc/59/89/65/375598965.db2.gz PQGRPBFKDUBNCO-SCSAIBSYSA-N 0 0 185.208 0.024 20 30 ACEDRN C=C[C@H](O)C(=O)NCC(F)(F)F 646634538 375598998 /nfs/dbraw/zinc/59/89/98/375598998.db2.gz MXLUATSDLOQEFO-BYPYZUCNSA-N 0 0 183.129 0.212 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1nncs1 646624552 375599076 /nfs/dbraw/zinc/59/90/76/375599076.db2.gz PQGRPBFKDUBNCO-BYPYZUCNSA-N 0 0 185.208 0.024 20 30 ACEDRN C=C[C@H](O)C(=O)NC(C1CC1)C1CC1 646633584 375599092 /nfs/dbraw/zinc/59/90/92/375599092.db2.gz BGJXUDNPMLJIML-VIFPVBQESA-N 0 0 195.262 0.838 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H](C)OC[C@@H]1C 646646713 375599112 /nfs/dbraw/zinc/59/91/12/375599112.db2.gz KOVBUIXBAUMGLV-YIZRAAEISA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCO[C@@H](CC)C1 646632204 375599151 /nfs/dbraw/zinc/59/91/51/375599151.db2.gz DSOXGUFXFVYOCS-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](C)OC[C@@H]1C 646646710 375599184 /nfs/dbraw/zinc/59/91/84/375599184.db2.gz KOVBUIXBAUMGLV-CIUDSAMLSA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCO[C@H](CC)C1 646632205 375599196 /nfs/dbraw/zinc/59/91/96/375599196.db2.gz DSOXGUFXFVYOCS-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1nnc(C)s1 646626151 375599210 /nfs/dbraw/zinc/59/92/10/375599210.db2.gz ZIFLRNPUVWVMOI-RXMQYKEDSA-N 0 0 199.235 0.332 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H](C)OC[C@H]1C 646646711 375599291 /nfs/dbraw/zinc/59/92/91/375599291.db2.gz KOVBUIXBAUMGLV-HLTSFMKQSA-N 0 0 199.250 0.169 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC(F)(F)F 646634540 375599297 /nfs/dbraw/zinc/59/92/97/375599297.db2.gz MXLUATSDLOQEFO-SCSAIBSYSA-N 0 0 183.129 0.212 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCO[C@H](CC)C1 646632202 375599369 /nfs/dbraw/zinc/59/93/69/375599369.db2.gz DSOXGUFXFVYOCS-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cnn(CC)c1 646663608 375599940 /nfs/dbraw/zinc/59/99/40/375599940.db2.gz GZPHAHBOFRHIQZ-QMMMGPOBSA-N 0 0 195.222 0.388 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccsc1 646676606 375600055 /nfs/dbraw/zinc/60/00/55/375600055.db2.gz WYGMKJVJMMKEAL-QMMMGPOBSA-N 0 0 197.259 0.911 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1C[C@@H]1C 646676920 375600144 /nfs/dbraw/zinc/60/01/44/375600144.db2.gz HTALLNAFUJVWGI-RNJXMRFFSA-N 0 0 169.224 0.306 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccsc1 646676605 375600174 /nfs/dbraw/zinc/60/01/74/375600174.db2.gz WYGMKJVJMMKEAL-MRVPVSSYSA-N 0 0 197.259 0.911 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1C[C@H]1C 646676917 375600248 /nfs/dbraw/zinc/60/02/48/375600248.db2.gz HTALLNAFUJVWGI-CSMHCCOUSA-N 0 0 169.224 0.306 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cc(C)nn1C 646653182 375600252 /nfs/dbraw/zinc/60/02/52/375600252.db2.gz UIHDYLFVYGIOOH-SSDOTTSWSA-N 0 0 195.222 0.214 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1CCCC1 646656096 375600255 /nfs/dbraw/zinc/60/02/55/375600255.db2.gz HLHHNCIZYXGMEG-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1CCCC1 646656097 375600292 /nfs/dbraw/zinc/60/02/92/375600292.db2.gz HLHHNCIZYXGMEG-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1C[C@@H]1C 646676918 375600304 /nfs/dbraw/zinc/60/03/04/375600304.db2.gz HTALLNAFUJVWGI-FXQIFTODSA-N 0 0 169.224 0.306 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC(F)(F)F 646675433 375600321 /nfs/dbraw/zinc/60/03/21/375600321.db2.gz XQIOFSPGCGMZQH-RXMQYKEDSA-N 0 0 197.156 0.554 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cnn(CC)c1 646663607 375600340 /nfs/dbraw/zinc/60/03/40/375600340.db2.gz GZPHAHBOFRHIQZ-MRVPVSSYSA-N 0 0 195.222 0.388 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1C[C@H]1C 646676919 375600349 /nfs/dbraw/zinc/60/03/49/375600349.db2.gz HTALLNAFUJVWGI-PRJMDXOYSA-N 0 0 169.224 0.306 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCCCOC 646681832 375600368 /nfs/dbraw/zinc/60/03/68/375600368.db2.gz WRNTZDWVKOMBKY-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC(F)(F)F 646675434 375600372 /nfs/dbraw/zinc/60/03/72/375600372.db2.gz XQIOFSPGCGMZQH-YFKPBYRVSA-N 0 0 197.156 0.554 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1c(C)n[nH]c1C 646717960 375601142 /nfs/dbraw/zinc/60/11/42/375601142.db2.gz YUENNLKESFJQFX-SSDOTTSWSA-N 0 0 195.222 0.512 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCSCC1 646685314 375601156 /nfs/dbraw/zinc/60/11/56/375601156.db2.gz SGZBREZHMHETSL-ZETCQYMHSA-N 0 0 187.264 0.109 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CC1CC1 646690253 375601256 /nfs/dbraw/zinc/60/12/56/375601256.db2.gz SHISLCINKMTRNB-QMMMGPOBSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1CCC1 646717480 375601286 /nfs/dbraw/zinc/60/12/86/375601286.db2.gz PPCUJNMIUQCQIL-QMMMGPOBSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1c(C)n[nH]c1C 646717961 375601313 /nfs/dbraw/zinc/60/13/13/375601313.db2.gz YUENNLKESFJQFX-ZETCQYMHSA-N 0 0 195.222 0.512 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCSCC1 646685313 375601317 /nfs/dbraw/zinc/60/13/17/375601317.db2.gz SGZBREZHMHETSL-SSDOTTSWSA-N 0 0 187.264 0.109 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CC1CC1 646690252 375601350 /nfs/dbraw/zinc/60/13/50/375601350.db2.gz SHISLCINKMTRNB-MRVPVSSYSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccc(F)cn1 646689018 375601434 /nfs/dbraw/zinc/60/14/34/375601434.db2.gz IZLNSWOONBDRHX-SSDOTTSWSA-N 0 0 196.181 0.706 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1CCC1 646717479 375601444 /nfs/dbraw/zinc/60/14/44/375601444.db2.gz PPCUJNMIUQCQIL-MRVPVSSYSA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccc(F)cn1 646689019 375601449 /nfs/dbraw/zinc/60/14/49/375601449.db2.gz IZLNSWOONBDRHX-ZETCQYMHSA-N 0 0 196.181 0.706 20 30 ACEDRN C=C[C@H](O)C(=O)NCCCCOC 646681833 375601505 /nfs/dbraw/zinc/60/15/05/375601505.db2.gz WRNTZDWVKOMBKY-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCOCC(=O)N1CCO[C@H]2C[C@H]21 646735155 375602012 /nfs/dbraw/zinc/60/20/12/375602012.db2.gz SZYZNNUTTKAABG-BDAKNGLRSA-N 0 0 197.234 0.189 20 30 ACEDRN C=CCOCC(=O)N1CCO[C@@H]2C[C@@H]21 646735156 375602061 /nfs/dbraw/zinc/60/20/61/375602061.db2.gz SZYZNNUTTKAABG-DTWKUNHWSA-N 0 0 197.234 0.189 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@@H](OC)C1 646950496 375606718 /nfs/dbraw/zinc/60/67/18/375606718.db2.gz XAQUEVKVDBMNJV-BDAKNGLRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=CCCC(=O)N1CCO[C@@H]2C[C@@H]21 646743793 375603066 /nfs/dbraw/zinc/60/30/66/375603066.db2.gz VWUVGQHRZAOGPZ-DTWKUNHWSA-N 0 0 181.235 0.952 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC=C(C)C1 646967096 375608305 /nfs/dbraw/zinc/60/83/05/375608305.db2.gz VGWMCBRMQCXMJQ-SECBINFHSA-N 0 0 181.235 0.712 20 30 ACEDRN C=CCCC(=O)N1CCO[C@H]2C[C@H]21 646743792 375603197 /nfs/dbraw/zinc/60/31/97/375603197.db2.gz VWUVGQHRZAOGPZ-BDAKNGLRSA-N 0 0 181.235 0.952 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CCCOC 646769566 375603880 /nfs/dbraw/zinc/60/38/80/375603880.db2.gz OIJRCEPFVBOVRV-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H](CC)COC 646838364 375603948 /nfs/dbraw/zinc/60/39/48/375603948.db2.gz MQUUZABBNNNMHZ-JGVFFNPUSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ccoc1 646755584 375603964 /nfs/dbraw/zinc/60/39/64/375603964.db2.gz ZNPBHPQCJNIDPM-QMMMGPOBSA-N 0 0 181.191 0.443 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](CC)COC 646838363 375604059 /nfs/dbraw/zinc/60/40/59/375604059.db2.gz MQUUZABBNNNMHZ-HTQZYQBOSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1c(C)noc1C 646796109 375604063 /nfs/dbraw/zinc/60/40/63/375604063.db2.gz LHVFLYJZIUBTKZ-ZETCQYMHSA-N 0 0 196.206 0.777 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1c(C)noc1C 646796108 375604152 /nfs/dbraw/zinc/60/41/52/375604152.db2.gz LHVFLYJZIUBTKZ-SSDOTTSWSA-N 0 0 196.206 0.777 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1cc(C)no1 646762413 375604164 /nfs/dbraw/zinc/60/41/64/375604164.db2.gz JIXPXXFEAQDKEC-QMMMGPOBSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)C1CC1 646765090 375604184 /nfs/dbraw/zinc/60/41/84/375604184.db2.gz KOQYKNXFBKJCLV-ZETCQYMHSA-N 0 0 155.197 0.154 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CCCOC 646769565 375604207 /nfs/dbraw/zinc/60/42/07/375604207.db2.gz OIJRCEPFVBOVRV-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H](CC)COC 646838366 375604308 /nfs/dbraw/zinc/60/43/08/375604308.db2.gz MQUUZABBNNNMHZ-YUMQZZPRSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)C1CC1 646765089 375604371 /nfs/dbraw/zinc/60/43/71/375604371.db2.gz KOQYKNXFBKJCLV-SSDOTTSWSA-N 0 0 155.197 0.154 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](CC)COC 646838365 375604386 /nfs/dbraw/zinc/60/43/86/375604386.db2.gz MQUUZABBNNNMHZ-SFYZADRCSA-N 0 0 187.239 0.075 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1cc(C)no1 646762412 375604463 /nfs/dbraw/zinc/60/44/63/375604463.db2.gz JIXPXXFEAQDKEC-MRVPVSSYSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ccoc1 646755583 375604502 /nfs/dbraw/zinc/60/45/02/375604502.db2.gz ZNPBHPQCJNIDPM-MRVPVSSYSA-N 0 0 181.191 0.443 20 30 ACEDRN C=C[C@H](O)C(=O)NCCn1cccc1 646876642 375605016 /nfs/dbraw/zinc/60/50/16/375605016.db2.gz JQMPWECZVUOUOW-VIFPVBQESA-N 0 0 194.234 0.151 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](CC)C1 646902876 375605055 /nfs/dbraw/zinc/60/50/55/375605055.db2.gz SACMECGZNIMXIT-IUCAKERBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H](C)[C@@H](C)C1 646883137 375605095 /nfs/dbraw/zinc/60/50/95/375605095.db2.gz PAZAUZOSRLHESM-YIZRAAEISA-N 0 0 183.251 0.648 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](CC)C1 646902874 375605235 /nfs/dbraw/zinc/60/52/35/375605235.db2.gz SACMECGZNIMXIT-BDAKNGLRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCn1cccc1 646876641 375605253 /nfs/dbraw/zinc/60/52/53/375605253.db2.gz JQMPWECZVUOUOW-SECBINFHSA-N 0 0 194.234 0.151 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(C)(C)C1 646878226 375605309 /nfs/dbraw/zinc/60/53/09/375605309.db2.gz GTOFZDKAXGKYSD-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H]2CCC[C@@H]2C1 646903391 375605336 /nfs/dbraw/zinc/60/53/36/375605336.db2.gz LFHHSVQANXWMEO-BBBLOLIVSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H]2[C@@H](C1)C2(C)C 646869406 375605449 /nfs/dbraw/zinc/60/54/49/375605449.db2.gz BSWDDVYZJHDWRG-YIZRAAEISA-N 0 0 195.262 0.648 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H](C)[C@H](C)C1 646883135 375605490 /nfs/dbraw/zinc/60/54/90/375605490.db2.gz PAZAUZOSRLHESM-HLTSFMKQSA-N 0 0 183.251 0.648 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1nc(C)c[nH]1 646905277 375605525 /nfs/dbraw/zinc/60/55/25/375605525.db2.gz CWONVCHSIYXDOV-ZCFIWIBFSA-N 0 0 181.195 0.204 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H](CC)C1 646902875 375605551 /nfs/dbraw/zinc/60/55/51/375605551.db2.gz SACMECGZNIMXIT-DTWKUNHWSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@@H](CC)C1 646902877 375605561 /nfs/dbraw/zinc/60/55/61/375605561.db2.gz SACMECGZNIMXIT-RKDXNWHRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@H]2[C@@H](C1)C2(C)C 646869405 375605597 /nfs/dbraw/zinc/60/55/97/375605597.db2.gz BSWDDVYZJHDWRG-HRDYMLBCSA-N 0 0 195.262 0.648 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@H]2CCC[C@H]2C1 646903393 375605601 /nfs/dbraw/zinc/60/56/01/375605601.db2.gz LFHHSVQANXWMEO-KXUCPTDWSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@@H]2CCC[C@H]2C1 646903392 375605648 /nfs/dbraw/zinc/60/56/48/375605648.db2.gz LFHHSVQANXWMEO-GUBZILKMSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(CC)CC1 646898827 375605657 /nfs/dbraw/zinc/60/56/57/375605657.db2.gz ACRQDKMHQKTOKW-MRVPVSSYSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H]2CCC[C@H]2C1 646903390 375605680 /nfs/dbraw/zinc/60/56/80/375605680.db2.gz LFHHSVQANXWMEO-AEJSXWLSSA-N 0 0 195.262 0.792 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(CC)CC1 646898828 375605696 /nfs/dbraw/zinc/60/56/96/375605696.db2.gz ACRQDKMHQKTOKW-QMMMGPOBSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(C)(C)C1 646878227 375605703 /nfs/dbraw/zinc/60/57/03/375605703.db2.gz GTOFZDKAXGKYSD-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](O)C(=O)N1C[C@@H](C)[C@@H](C)C1 646883136 375605761 /nfs/dbraw/zinc/60/57/61/375605761.db2.gz PAZAUZOSRLHESM-HRDYMLBCSA-N 0 0 183.251 0.648 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1nc(C)c[nH]1 646905276 375605807 /nfs/dbraw/zinc/60/58/07/375605807.db2.gz CWONVCHSIYXDOV-LURJTMIESA-N 0 0 181.195 0.204 20 30 ACEDRN C=C[C@H](O)C(=O)N1C[C@H](C)[C@@H](C)C1 646883134 375605815 /nfs/dbraw/zinc/60/58/15/375605815.db2.gz PAZAUZOSRLHESM-CIUDSAMLSA-N 0 0 183.251 0.648 20 30 ACEDRN C=C[C@H](O)C(=O)NC1(C)CCC1 646944923 375606360 /nfs/dbraw/zinc/60/63/60/375606360.db2.gz YRIWEALXCIMSOY-ZETCQYMHSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC[C@H](OC)C1 646950498 375606381 /nfs/dbraw/zinc/60/63/81/375606381.db2.gz XAQUEVKVDBMNJV-IUCAKERBSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@@H](OC)C1 646950499 375606435 /nfs/dbraw/zinc/60/64/35/375606435.db2.gz XAQUEVKVDBMNJV-RKDXNWHRSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CCOCC 646952212 375606453 /nfs/dbraw/zinc/60/64/53/375606453.db2.gz GEQXKGNHEOREBP-QMMMGPOBSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N(CCC)C1CC1 646952301 375606479 /nfs/dbraw/zinc/60/64/79/375606479.db2.gz LPAPLPASXBGCRE-SECBINFHSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@@H](O)C(=O)NC1(C)CCC1 646944916 375606521 /nfs/dbraw/zinc/60/65/21/375606521.db2.gz YRIWEALXCIMSOY-SSDOTTSWSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC[C@H](OC)C1 646950497 375606543 /nfs/dbraw/zinc/60/65/43/375606543.db2.gz XAQUEVKVDBMNJV-DTWKUNHWSA-N 0 0 199.250 0.171 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ncoc1C 646947891 375606547 /nfs/dbraw/zinc/60/65/47/375606547.db2.gz IQDWMLHCKOXDBN-QMMMGPOBSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ncoc1C 646947890 375606579 /nfs/dbraw/zinc/60/65/79/375606579.db2.gz IQDWMLHCKOXDBN-MRVPVSSYSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CCOCC 646952211 375606891 /nfs/dbraw/zinc/60/68/91/375606891.db2.gz GEQXKGNHEOREBP-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCCO1 646963551 375607800 /nfs/dbraw/zinc/60/78/00/375607800.db2.gz YETHQKFIQSPHLI-SSDOTTSWSA-N 0 0 171.196 0.087 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCCO1 646963552 375607886 /nfs/dbraw/zinc/60/78/86/375607886.db2.gz YETHQKFIQSPHLI-ZETCQYMHSA-N 0 0 171.196 0.087 20 30 ACEDRN C=C[C@@H](O)C(=O)NCC1(OC)CCC1 646955729 375607982 /nfs/dbraw/zinc/60/79/82/375607982.db2.gz NYFQZYOCVIPHMH-MRVPVSSYSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC2(CCC2)C1 646965860 375608053 /nfs/dbraw/zinc/60/80/53/375608053.db2.gz WAZCBBKSYRWZEU-VIFPVBQESA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC=C(C)C1 646967115 375608073 /nfs/dbraw/zinc/60/80/73/375608073.db2.gz VGWMCBRMQCXMJQ-VIFPVBQESA-N 0 0 181.235 0.712 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC2(CCC2)C1 646965859 375608217 /nfs/dbraw/zinc/60/82/17/375608217.db2.gz WAZCBBKSYRWZEU-SECBINFHSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C[C@H](O)C(=O)NCC1(OC)CCC1 646955730 375608232 /nfs/dbraw/zinc/60/82/32/375608232.db2.gz NYFQZYOCVIPHMH-QMMMGPOBSA-N 0 0 199.250 0.219 20 30 ACEDRN C=C[C@H](O)C(=O)N(CCC)C1CC1 646952302 375608346 /nfs/dbraw/zinc/60/83/46/375608346.db2.gz LPAPLPASXBGCRE-VIFPVBQESA-N 0 0 183.251 0.934 20 30 ACEDRN CC[C@@H](CO)[N@H+](C)CC#CCOC 647026125 375609381 /nfs/dbraw/zinc/60/93/81/375609381.db2.gz PRAOQKPLJNZHPH-JTQLQIEISA-N 0 0 185.267 0.339 20 30 ACEDRN C=CCCC(=O)N(CCC)CC(N)=O 647050986 375609491 /nfs/dbraw/zinc/60/94/91/375609491.db2.gz FUCNFTYFRHGWKG-UHFFFAOYSA-N 0 0 198.266 0.677 20 30 ACEDRN CC[C@H](CO)[N@H+](C)CC#CCOC 647026126 375609530 /nfs/dbraw/zinc/60/95/30/375609530.db2.gz PRAOQKPLJNZHPH-SNVBAGLBSA-N 0 0 185.267 0.339 20 30 ACEDRN CCC(=O)Cn1cnc(C#N)cc1=O 647161212 375628178 /nfs/dbraw/zinc/62/81/78/375628178.db2.gz KGMKRRYSSFIVKY-UHFFFAOYSA-N 0 0 191.190 0.094 20 30 ACEDRN C=CCOCC(=O)NC1(CCO)CC1 647076322 375617025 /nfs/dbraw/zinc/61/70/25/375617025.db2.gz IHISXVHKPKJJKU-UHFFFAOYSA-N 0 0 199.250 0.220 20 30 ACEDRN CC(=O)CCCC(=O)N1CC(C#N)C1 647132946 375623708 /nfs/dbraw/zinc/62/37/08/375623708.db2.gz VVWYTZWKYCSXGO-UHFFFAOYSA-N 0 0 194.234 0.728 20 30 ACEDRN C=CCC(C)(C)CNC(=O)CO 647121186 375623716 /nfs/dbraw/zinc/62/37/16/375623716.db2.gz JVQNPVLHWSQGSN-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN CC(=O)C1(C(=O)N2CC(C#N)C2)CC1 647132550 375623910 /nfs/dbraw/zinc/62/39/10/375623910.db2.gz ZWOOOWISWKSNRR-UHFFFAOYSA-N 0 0 192.218 0.338 20 30 ACEDRN COCC#CCn1cccc(F)c1=O 647138442 375623919 /nfs/dbraw/zinc/62/39/19/375623919.db2.gz YQTYAJQZBDHMIZ-UHFFFAOYSA-N 0 0 195.193 0.637 20 30 ACEDRN CC(=O)CCC(=O)N1CC(C#N)C1 647132970 375624036 /nfs/dbraw/zinc/62/40/36/375624036.db2.gz ZIRKCSKRHVTMIL-UHFFFAOYSA-N 0 0 180.207 0.338 20 30 ACEDRN C=CC(C)(C)c1nc(CN)no1 647159424 375625472 /nfs/dbraw/zinc/62/54/72/375625472.db2.gz UETMLXMBDSGJJL-UHFFFAOYSA-N 0 0 167.212 0.992 20 30 ACEDRN C=CCCc1nc(CN)no1 647160071 375626948 /nfs/dbraw/zinc/62/69/48/375626948.db2.gz LCDQIMIKQGJFNJ-UHFFFAOYSA-N 0 0 153.185 0.647 20 30 ACEDRN CC#CCCCc1nc(CN)no1 647159946 375627099 /nfs/dbraw/zinc/62/70/99/375627099.db2.gz XGPRNACTKOKRTG-UHFFFAOYSA-N 0 0 179.223 0.874 20 30 ACEDRN C=CCOCC(=O)NCC(C)(F)F 647260000 375633703 /nfs/dbraw/zinc/63/37/03/375633703.db2.gz IUEWNTMXSXQGRO-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N(C)CC#CC 647540587 375652907 /nfs/dbraw/zinc/65/29/07/375652907.db2.gz QMMZCBIYCKMJSW-NSHDSACASA-N 0 0 195.262 0.795 20 30 ACEDRN CC#CCN(C)C(=O)CCOC 647540566 375652967 /nfs/dbraw/zinc/65/29/67/375652967.db2.gz IGADQEOOMSRMPU-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N(C)CC#CC 647540586 375653042 /nfs/dbraw/zinc/65/30/42/375653042.db2.gz QMMZCBIYCKMJSW-LLVKDONJSA-N 0 0 195.262 0.795 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](C)OC 647540582 375653113 /nfs/dbraw/zinc/65/31/13/375653113.db2.gz NRKNKDGUDRTJAL-QMMMGPOBSA-N 0 0 169.224 0.503 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](C)OC 647540581 375653143 /nfs/dbraw/zinc/65/31/43/375653143.db2.gz NRKNKDGUDRTJAL-MRVPVSSYSA-N 0 0 169.224 0.503 20 30 ACEDRN CC#CCN(C)C(=O)c1ccn(C)n1 647541687 375654149 /nfs/dbraw/zinc/65/41/49/375654149.db2.gz PRZPFBIBSNZDIO-UHFFFAOYSA-N 0 0 191.234 0.515 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](OC)C1CC1 647541467 375653826 /nfs/dbraw/zinc/65/38/26/375653826.db2.gz XBGUQNZLZPKRCA-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](CC)OC 647541576 375653833 /nfs/dbraw/zinc/65/38/33/375653833.db2.gz SRYTVGWLOVUOTG-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CC#CCN(C)C(=O)COCCC 647541117 375653873 /nfs/dbraw/zinc/65/38/73/375653873.db2.gz PADQOPZRBCCFIX-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](CC)OC 647541575 375653888 /nfs/dbraw/zinc/65/38/88/375653888.db2.gz SRYTVGWLOVUOTG-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CC#CCN(C)C(=O)c1cnco1 647541114 375653905 /nfs/dbraw/zinc/65/39/05/375653905.db2.gz OECQROCULOYTQC-UHFFFAOYSA-N 0 0 178.191 0.770 20 30 ACEDRN CC#CCN(C)C(=O)COCCOC 647540878 375653974 /nfs/dbraw/zinc/65/39/74/375653974.db2.gz WWFWZGMWBMKHLJ-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN CC#CCN(C)C(=O)COCC1CC1 647541354 375654005 /nfs/dbraw/zinc/65/40/05/375654005.db2.gz QHWDGYOSLLNDRV-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CCN(C)C(=O)c1cocn1 647541127 375654011 /nfs/dbraw/zinc/65/40/11/375654011.db2.gz VGGZXDCTMALHID-UHFFFAOYSA-N 0 0 178.191 0.770 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](OC)C1CC1 647541468 375654220 /nfs/dbraw/zinc/65/42/20/375654220.db2.gz XBGUQNZLZPKRCA-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@](C)(O)C1CC1 647540827 375654018 /nfs/dbraw/zinc/65/40/18/375654018.db2.gz BBERWRFIVYBPQU-LLVKDONJSA-N 0 0 195.262 0.629 20 30 ACEDRN CC#CCN(C)C(=O)C1(C(C)=O)CC1 647540859 375654098 /nfs/dbraw/zinc/65/40/98/375654098.db2.gz KWGMJEJCESYAJA-UHFFFAOYSA-N 0 0 193.246 0.837 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](C)OCC 647540874 375654102 /nfs/dbraw/zinc/65/41/02/375654102.db2.gz UZYJUKGKBFDDEI-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN CC#CCN(C)C(=O)C[C@H]1CCOC1 647541688 375654137 /nfs/dbraw/zinc/65/41/37/375654137.db2.gz QBJTYKAHAZARAX-SNVBAGLBSA-N 0 0 195.262 0.895 20 30 ACEDRN C=CCOCC(=O)N(C)CC#CC 647541469 375654180 /nfs/dbraw/zinc/65/41/80/375654180.db2.gz XMBYHZFWMFUOQK-UHFFFAOYSA-N 0 0 181.235 0.671 20 30 ACEDRN CC#CCN(C)C(=O)CCOCC 647541349 375654207 /nfs/dbraw/zinc/65/42/07/375654207.db2.gz LCEDVKVIFBALOE-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN CC#CCN(C)C(=O)COCC 647541679 375654368 /nfs/dbraw/zinc/65/43/68/375654368.db2.gz MBPTTYFSQIXLDA-UHFFFAOYSA-N 0 0 169.224 0.505 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](C)OCC 647540873 375654376 /nfs/dbraw/zinc/65/43/76/375654376.db2.gz UZYJUKGKBFDDEI-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN CC#CCN(C)C(=O)c1nc(C)no1 647541671 375654377 /nfs/dbraw/zinc/65/43/77/375654377.db2.gz KFUKCKFYCMRPNW-UHFFFAOYSA-N 0 0 193.206 0.473 20 30 ACEDRN CC#CCN(C)C(=O)[C@@](C)(O)C1CC1 647540828 375654395 /nfs/dbraw/zinc/65/43/95/375654395.db2.gz BBERWRFIVYBPQU-NSHDSACASA-N 0 0 195.262 0.629 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1C[C@@H]1OCC 647541733 375654773 /nfs/dbraw/zinc/65/47/73/375654773.db2.gz NOFHOHZRGONYOV-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1C[C@H]1OCC 647541732 375654783 /nfs/dbraw/zinc/65/47/83/375654783.db2.gz NOFHOHZRGONYOV-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)[C@H]1C[C@@H]1OCC 647541731 375654787 /nfs/dbraw/zinc/65/47/87/375654787.db2.gz NOFHOHZRGONYOV-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)Cc1cc[nH]n1 647542130 375654889 /nfs/dbraw/zinc/65/48/89/375654889.db2.gz LAEREVHIBYCHFR-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN CC#CCN(C)C(=O)[C@@](C)(O)C(C)C 647541913 375654910 /nfs/dbraw/zinc/65/49/10/375654910.db2.gz UCZKHIBPSQAFGJ-NSHDSACASA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H]1C[C@H]1OCC 647541730 375654928 /nfs/dbraw/zinc/65/49/28/375654928.db2.gz NOFHOHZRGONYOV-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CCN(C)C(=O)CC(C)(C)O 647542115 375654938 /nfs/dbraw/zinc/65/49/38/375654938.db2.gz HJAZXCDKBGHZBQ-UHFFFAOYSA-N 0 0 183.251 0.629 20 30 ACEDRN CC#CCN(C)C(=O)c1n[nH]cc1C 647541982 375655006 /nfs/dbraw/zinc/65/50/06/375655006.db2.gz IHQVFUCLWQLLIJ-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](O)C(C)C 647542008 375655038 /nfs/dbraw/zinc/65/50/38/375655038.db2.gz ZHOFFRDIHKHOIT-SECBINFHSA-N 0 0 183.251 0.485 20 30 ACEDRN CC#CCN(C)C(=O)C[C@@H]1CCOC1 647541905 375655094 /nfs/dbraw/zinc/65/50/94/375655094.db2.gz QBJTYKAHAZARAX-JTQLQIEISA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CCN(C)C(=O)[C@](C)(O)C(C)C 647541912 375655117 /nfs/dbraw/zinc/65/51/17/375655117.db2.gz UCZKHIBPSQAFGJ-LLVKDONJSA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)COC 647542134 375655134 /nfs/dbraw/zinc/65/51/34/375655134.db2.gz LYKDFIVIAJPGEV-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](O)C(C)C 647542396 375655847 /nfs/dbraw/zinc/65/58/47/375655847.db2.gz ZHOFFRDIHKHOIT-VIFPVBQESA-N 0 0 183.251 0.485 20 30 ACEDRN C=CCOCC(=O)N1CC(OCC)C1 647552226 375662622 /nfs/dbraw/zinc/66/26/22/375662622.db2.gz IGGCKOJZMFJRKY-UHFFFAOYSA-N 0 0 199.250 0.436 20 30 ACEDRN CC[C@H](C)[C@@H](C)C(=O)NCC#CCO 647679776 375666406 /nfs/dbraw/zinc/66/64/06/375666406.db2.gz NNTKYZRBDLDURW-VHSXEESVSA-N 0 0 197.278 0.781 20 30 ACEDRN CC[C@@H](C)[C@@H](C)C(=O)NCC#CCO 647679774 375666511 /nfs/dbraw/zinc/66/65/11/375666511.db2.gz NNTKYZRBDLDURW-NXEZZACHSA-N 0 0 197.278 0.781 20 30 ACEDRN CC[C@H](C)[C@H](C)C(=O)NCC#CCO 647679775 375666593 /nfs/dbraw/zinc/66/65/93/375666593.db2.gz NNTKYZRBDLDURW-UWVGGRQHSA-N 0 0 197.278 0.781 20 30 ACEDRN CC1(C(=O)NCC#CCO)CCCC1 647679781 375666930 /nfs/dbraw/zinc/66/69/30/375666930.db2.gz OSIUYWOMQYFYIN-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN CC[C@@H](C)[C@H](C)C(=O)NCC#CCO 647679777 375666948 /nfs/dbraw/zinc/66/69/48/375666948.db2.gz NNTKYZRBDLDURW-ZJUUUORDSA-N 0 0 197.278 0.781 20 30 ACEDRN CC#CCn1cnc(CC)n1 647880841 375671969 /nfs/dbraw/zinc/67/19/69/375671969.db2.gz WRSBSMLNNQUTLM-UHFFFAOYSA-N 0 0 149.197 0.864 20 30 ACEDRN CC#CCN1CCc2nc[nH]c2C1 647933274 375676326 /nfs/dbraw/zinc/67/63/26/375676326.db2.gz IIABSPVLOQJZBL-UHFFFAOYSA-N 0 0 175.235 0.791 20 30 ACEDRN C=CCNC(=O)C(=O)c1ccc[nH]1 647926466 375676706 /nfs/dbraw/zinc/67/67/06/375676706.db2.gz ROTZGNJORJFXSS-UHFFFAOYSA-N 0 0 178.191 0.500 20 30 ACEDRN CC#CCN1CCn2cncc2C1 647939416 375678514 /nfs/dbraw/zinc/67/85/14/375678514.db2.gz NLDGZKOLLSPAOO-UHFFFAOYSA-N 0 0 175.235 0.722 20 30 ACEDRN C=CCNC(=O)Nc1nc(CC)no1 647981898 375681990 /nfs/dbraw/zinc/68/19/90/375681990.db2.gz HNEAJFTUAXRCDS-UHFFFAOYSA-N 0 0 196.210 0.361 20 30 ACEDRN C=CC(C)(C)C(=O)NCCOC 648070461 375687976 /nfs/dbraw/zinc/68/79/76/375687976.db2.gz RWNXSFPAGNEXSD-UHFFFAOYSA-N 0 0 171.240 0.961 20 30 ACEDRN C=CCNC(=O)[C@@H]1CCO[C@H]1C=C 648078680 375690680 /nfs/dbraw/zinc/69/06/80/375690680.db2.gz WFRVSWIMWHYCNR-BDAKNGLRSA-N 0 0 181.235 0.880 20 30 ACEDRN C=CCNC(=O)c1cc(OCC)no1 648078649 375690876 /nfs/dbraw/zinc/69/08/76/375690876.db2.gz GIUCBMKQTWPRSB-UHFFFAOYSA-N 0 0 196.206 0.989 20 30 ACEDRN C=CC(C)(C)C(=O)N=c1ccn(C)[nH]1 648103070 375693510 /nfs/dbraw/zinc/69/35/10/375693510.db2.gz XFFHBFJDAGZRHU-UHFFFAOYSA-N 0 0 193.250 0.993 20 30 ACEDRN C=CCn1cc(C(=O)NC(C)C)nn1 648212650 375705049 /nfs/dbraw/zinc/70/50/49/375705049.db2.gz URBMLORKAKIIIS-UHFFFAOYSA-N 0 0 194.238 0.602 20 30 ACEDRN C=CCn1cc(C(=O)NCC)nn1 648231921 375705087 /nfs/dbraw/zinc/70/50/87/375705087.db2.gz ZQZYPYFLKBDWGP-UHFFFAOYSA-N 0 0 180.211 0.214 20 30 ACEDRN C=CCn1cc(C(=O)NCCC)nn1 648215453 375705200 /nfs/dbraw/zinc/70/52/00/375705200.db2.gz OETDCVIBFVMZGZ-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN C=CCn1cc(C(=O)N(C)CC)nn1 648237648 375706726 /nfs/dbraw/zinc/70/67/26/375706726.db2.gz NKADMLAQWXXMBP-UHFFFAOYSA-N 0 0 194.238 0.556 20 30 ACEDRN C=CCn1cc(C(=O)NCCF)nn1 648380401 375710958 /nfs/dbraw/zinc/71/09/58/375710958.db2.gz VQGTWJPSJMCGQK-UHFFFAOYSA-N 0 0 198.201 0.163 20 30 ACEDRN C=CCCC(=O)N[C@@H]1COC[C@H]1OC 648561312 375717051 /nfs/dbraw/zinc/71/70/51/375717051.db2.gz RBXINQWQSNCALT-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CCCC(=O)N(C)CCNC(C)=O 648562640 375717092 /nfs/dbraw/zinc/71/70/92/375717092.db2.gz JTLIISREHBEWJD-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=CCOCC(=O)N[C@H]1CO[C@H](C)C1 648635235 375726408 /nfs/dbraw/zinc/72/64/08/375726408.db2.gz LRKPBGZBJDWFOY-RKDXNWHRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CCOCC(=O)N[C@H]1CO[C@@H](C)C1 648635233 375726718 /nfs/dbraw/zinc/72/67/18/375726718.db2.gz LRKPBGZBJDWFOY-DTWKUNHWSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CCOCC(=O)N[C@@H]1CO[C@@H](C)C1 648635234 375726795 /nfs/dbraw/zinc/72/67/95/375726795.db2.gz LRKPBGZBJDWFOY-IUCAKERBSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CCOCC(=O)N[C@@H]1CO[C@H](C)C1 648635232 375727073 /nfs/dbraw/zinc/72/70/73/375727073.db2.gz LRKPBGZBJDWFOY-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=CCn1cc(C(=O)NC2CC2)nn1 648713429 375735176 /nfs/dbraw/zinc/73/51/76/375735176.db2.gz CEWSHNIORSCRIX-UHFFFAOYSA-N 0 0 192.222 0.356 20 30 ACEDRN C=CCn1cc(C(=O)N(C)C)nn1 648725844 375737235 /nfs/dbraw/zinc/73/72/35/375737235.db2.gz JDIVOLSPTUVATC-UHFFFAOYSA-N 0 0 180.211 0.166 20 30 ACEDRN C=CCn1cc(C(=O)N2CCC2)nn1 648718881 375737493 /nfs/dbraw/zinc/73/74/93/375737493.db2.gz JIYZNKMRYGCLQG-UHFFFAOYSA-N 0 0 192.222 0.310 20 30 ACEDRN CC#CCNC(=O)c1ccn(CC)n1 648844737 375749385 /nfs/dbraw/zinc/74/93/85/375749385.db2.gz RUALIDDSFNOCBB-UHFFFAOYSA-N 0 0 191.234 0.656 20 30 ACEDRN CC#CCNC(=O)CC1(COC)CC1 648844876 375749833 /nfs/dbraw/zinc/74/98/33/375749833.db2.gz YERBCBVYTGJJDH-UHFFFAOYSA-N 0 0 195.262 0.943 20 30 ACEDRN C=CCNC(=O)NCCOC 36179167 409317497 /nfs/dbraw/zinc/31/74/97/409317497.db2.gz IRFZAGCHHJUIRO-UHFFFAOYSA-N 0 0 158.201 0.118 20 30 ACEDRN C=C(C)CCNC(=O)Cn1cccn1 650931208 409318419 /nfs/dbraw/zinc/31/84/19/409318419.db2.gz BRVPBIZNPHEYAY-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=CCNC(=O)C(C)(C)CNC(C)=O 650988419 409320113 /nfs/dbraw/zinc/32/01/13/409320113.db2.gz FUNAUEVOYDLEHW-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=CCNC(=O)Cc1ccn(CC)n1 650988354 409320221 /nfs/dbraw/zinc/32/02/21/409320221.db2.gz BRFAXCUXIJQCMS-UHFFFAOYSA-N 0 0 193.250 0.748 20 30 ACEDRN CC[C@@H](C#N)C(=O)N1CCC(=O)CC1 651063170 409320454 /nfs/dbraw/zinc/32/04/54/409320454.db2.gz XLPHYJFVHKQKIK-QMMMGPOBSA-N 0 0 194.234 0.728 20 30 ACEDRN CC[C@H](C#N)C(=O)N1CCC(=O)CC1 651063169 409320773 /nfs/dbraw/zinc/32/07/73/409320773.db2.gz XLPHYJFVHKQKIK-MRVPVSSYSA-N 0 0 194.234 0.728 20 30 ACEDRN CCC(=O)CNC(=O)[C@@H](C#N)CC 651612761 409334609 /nfs/dbraw/zinc/33/46/09/409334609.db2.gz BMAPRFZKKCRCRR-SSDOTTSWSA-N 0 0 182.223 0.631 20 30 ACEDRN CC#CCNC(=O)Cc1cc(C)no1 651607845 409334960 /nfs/dbraw/zinc/33/49/60/409334960.db2.gz DFEIGCRMSGBLAE-UHFFFAOYSA-N 0 0 192.218 0.665 20 30 ACEDRN CCC(=O)CNC(=O)[C@H](C#N)CC 651612762 409335152 /nfs/dbraw/zinc/33/51/52/409335152.db2.gz BMAPRFZKKCRCRR-ZETCQYMHSA-N 0 0 182.223 0.631 20 30 ACEDRN CC[C@@H](C#N)C(=O)NCC(=O)C1CC1 651639916 409335487 /nfs/dbraw/zinc/33/54/87/409335487.db2.gz VEZFQMQCIAZCDN-ZETCQYMHSA-N 0 0 194.234 0.631 20 30 ACEDRN CC[C@H](C#N)C(=O)NCC(=O)C1CC1 651639915 409335661 /nfs/dbraw/zinc/33/56/61/409335661.db2.gz VEZFQMQCIAZCDN-SSDOTTSWSA-N 0 0 194.234 0.631 20 30 ACEDRN C=CCNC(=O)NC[C@@H](OC)C1CC1 651980419 409343030 /nfs/dbraw/zinc/34/30/30/409343030.db2.gz OHNMQKYGEWCVCP-SECBINFHSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)NC[C@H](OC)C1CC1 651980420 409343087 /nfs/dbraw/zinc/34/30/87/409343087.db2.gz OHNMQKYGEWCVCP-VIFPVBQESA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCNC(=O)N[C@@H]1CCO[C@H]1C=C 651980650 409343193 /nfs/dbraw/zinc/34/31/93/409343193.db2.gz YZJAMOQLCFKOTK-BDAKNGLRSA-N 0 0 196.250 0.815 20 30 ACEDRN C=CCC(C)(C)CNC(=O)C(=O)NC 652072488 409348434 /nfs/dbraw/zinc/34/84/34/409348434.db2.gz LGCOUGDSZBJVDM-UHFFFAOYSA-N 0 0 198.266 0.451 20 30 ACEDRN C=C(CC)CNC(=O)C(=O)NC1CC1 652175393 409349449 /nfs/dbraw/zinc/34/94/49/409349449.db2.gz NHUHOAHYHIHLNN-UHFFFAOYSA-N 0 0 196.250 0.347 20 30 ACEDRN C=CC(C)(C)CNC(=O)NCCO 652388967 409355186 /nfs/dbraw/zinc/35/51/86/409355186.db2.gz MVSIWEQUZJUDHW-UHFFFAOYSA-N 0 0 186.255 0.490 20 30 ACEDRN C=C(CC)CNC(=O)NCCO 652389473 409356365 /nfs/dbraw/zinc/35/63/65/409356365.db2.gz XKHABRFVXQZUQS-UHFFFAOYSA-N 0 0 172.228 0.244 20 30 ACEDRN CC#CCNC(=O)NC[C@H]1CCCO1 652484629 409356954 /nfs/dbraw/zinc/35/69/54/409356954.db2.gz JLAMHNREIHPRCW-SECBINFHSA-N 0 0 196.250 0.488 20 30 ACEDRN C=C(C)CCNC(=O)N[C@@H](C)CO 652711745 409357473 /nfs/dbraw/zinc/35/74/73/409357473.db2.gz DQKMMDLHYADPIQ-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C(C)C[N@H+]1C[C@@H](C)O[C@@H](C(=O)[O-])C1 652508135 409357858 /nfs/dbraw/zinc/35/78/58/409357858.db2.gz XJDPSKIUGHXYGY-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C(CC)CNC(=O)N[C@@H](C)CO 652711741 409358098 /nfs/dbraw/zinc/35/80/98/409358098.db2.gz AORLTCXOVSYEEK-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCC[N@H+]1C[C@@H](C)O[C@@H](C(=O)[O-])C1 652508551 409358137 /nfs/dbraw/zinc/35/81/37/409358137.db2.gz HHZYNOWJRMQJRB-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN CC#CCNC(=O)NCC(C)(F)F 652484634 409358360 /nfs/dbraw/zinc/35/83/60/409358360.db2.gz KRFPHZVIVYCBIJ-UHFFFAOYSA-N 0 0 190.193 0.964 20 30 ACEDRN CC(C)CNC(=O)[C@H](C)C#N 44808807 409358841 /nfs/dbraw/zinc/35/88/41/409358841.db2.gz IVOHZDDRCZBTJS-SSDOTTSWSA-N 0 0 154.213 0.918 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccncc1 44813794 409359040 /nfs/dbraw/zinc/35/90/40/409359040.db2.gz YMYXJMSHNPFQLZ-MRVPVSSYSA-N 0 0 189.218 0.857 20 30 ACEDRN C[C@H]1CN(C(=O)[C@@H](C)C#N)C[C@@H](C)O1 44808897 409359170 /nfs/dbraw/zinc/35/91/70/409359170.db2.gz PFJQCHZJAHOJAE-XHNCKOQMSA-N 0 0 196.250 0.782 20 30 ACEDRN C=CCCC(=O)N[C@@H](CO)CCF 652917723 409359265 /nfs/dbraw/zinc/35/92/65/409359265.db2.gz DAHOMFWLNCRUTI-MRVPVSSYSA-N 0 0 189.230 0.789 20 30 ACEDRN CCCNC(=O)[C@@H](C)C#N 44808645 409359460 /nfs/dbraw/zinc/35/94/60/409359460.db2.gz LFLYKPJNZZSQTD-LURJTMIESA-N 0 0 140.186 0.672 20 30 ACEDRN CCCNC(=O)[C@H](C)C#N 44808646 409359602 /nfs/dbraw/zinc/35/96/02/409359602.db2.gz LFLYKPJNZZSQTD-ZCFIWIBFSA-N 0 0 140.186 0.672 20 30 ACEDRN C=CCCC(=O)N[C@H](CO)CCF 652917724 409359680 /nfs/dbraw/zinc/35/96/80/409359680.db2.gz DAHOMFWLNCRUTI-QMMMGPOBSA-N 0 0 189.230 0.789 20 30 ACEDRN CC(C)CNC(=O)[C@@H](C)C#N 44808806 409359761 /nfs/dbraw/zinc/35/97/61/409359761.db2.gz IVOHZDDRCZBTJS-ZETCQYMHSA-N 0 0 154.213 0.918 20 30 ACEDRN CC(C)NC(=O)[C@@H](C)C#N 44808729 409359832 /nfs/dbraw/zinc/35/98/32/409359832.db2.gz SXYGBXCTIYKMMP-LURJTMIESA-N 0 0 140.186 0.671 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1cccnc1 44813767 409359885 /nfs/dbraw/zinc/35/98/85/409359885.db2.gz IVWRGVCMALXLDH-MRVPVSSYSA-N 0 0 189.218 0.857 20 30 ACEDRN CCCNC(=O)C1(C#N)CCOCC1 44764501 409360017 /nfs/dbraw/zinc/36/00/17/409360017.db2.gz ARSDHHGVGREMFR-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)CCC#N 44813226 409360339 /nfs/dbraw/zinc/36/03/39/409360339.db2.gz PCFINLLWTGIZSM-SSDOTTSWSA-N 0 0 165.196 0.518 20 30 ACEDRN C[C@H](C#N)C(=O)NCC(F)(F)F 44812479 409360651 /nfs/dbraw/zinc/36/06/51/409360651.db2.gz YYANHEGBGAHXFQ-SCSAIBSYSA-N 0 0 180.129 0.825 20 30 ACEDRN CC(C)NC(=O)[C@H](C)C#N 44808730 409360755 /nfs/dbraw/zinc/36/07/55/409360755.db2.gz SXYGBXCTIYKMMP-ZCFIWIBFSA-N 0 0 140.186 0.671 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCOCC1 44808677 409360843 /nfs/dbraw/zinc/36/08/43/409360843.db2.gz SEQIQOFAWRFPSI-SSDOTTSWSA-N 0 0 168.196 0.005 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1nncs1 44813136 409360866 /nfs/dbraw/zinc/36/08/66/409360866.db2.gz YAURIPLNQKEGDA-SCSAIBSYSA-N 0 0 182.208 0.636 20 30 ACEDRN C[C@H](C#N)C(=O)NCc1ccccn1 44811468 409360906 /nfs/dbraw/zinc/36/09/06/409360906.db2.gz FJRYFQYZRRBYJU-MRVPVSSYSA-N 0 0 189.218 0.857 20 30 ACEDRN C=CCN(C)C(=O)NC[C@H]1CCCO1 653025824 409361003 /nfs/dbraw/zinc/36/10/03/409361003.db2.gz GCEFFKCERFTPMK-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN CCCC(C)(C)C(=O)NCC#CCO 653030855 409361246 /nfs/dbraw/zinc/36/12/46/409361246.db2.gz JCGVXIDYJAQWJG-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1ccn(C)n1 44823664 409361445 /nfs/dbraw/zinc/36/14/45/409361445.db2.gz ZEKDJDUWNKWDQQ-ZCFIWIBFSA-N 0 0 178.195 0.518 20 30 ACEDRN Cc1n[nH]cc1CNC(=O)[C@H](C)C#N 44826189 409361482 /nfs/dbraw/zinc/36/14/82/409361482.db2.gz NSYZIDKKUGZUPQ-ZCFIWIBFSA-N 0 0 192.222 0.494 20 30 ACEDRN CCN(CC#N)CCN1CCOCC1 45060572 409361558 /nfs/dbraw/zinc/36/15/58/409361558.db2.gz SMTZEJIVLFYNPV-UHFFFAOYSA-N 0 0 197.282 0.164 20 30 ACEDRN CC(C)CNC(=O)[C@@H](C)N(C)CC#N 45049979 409361655 /nfs/dbraw/zinc/36/16/55/409361655.db2.gz FJFDEVAIYUKWAD-SECBINFHSA-N 0 0 197.282 0.602 20 30 ACEDRN CC[C@H](C)NC(=O)[C@@H](C)N(C)CC#N 45050021 409361680 /nfs/dbraw/zinc/36/16/80/409361680.db2.gz OEZSZVWVPUAVDP-DTWKUNHWSA-N 0 0 197.282 0.745 20 30 ACEDRN CN(CC#N)CCCCO 45060046 409362050 /nfs/dbraw/zinc/36/20/50/409362050.db2.gz KQDFWTUIKXFTCT-UHFFFAOYSA-N 0 0 142.202 0.214 20 30 ACEDRN CC[C@@H](O)CN(C)CC#N 45059964 409362083 /nfs/dbraw/zinc/36/20/83/409362083.db2.gz LLMOBVLOHPYPGX-SSDOTTSWSA-N 0 0 142.202 0.213 20 30 ACEDRN C[C@H](C#N)C(=O)NCCn1ccnc1 44824889 409362315 /nfs/dbraw/zinc/36/23/15/409362315.db2.gz JVFQDQIMOCSEFJ-MRVPVSSYSA-N 0 0 192.222 0.159 20 30 ACEDRN CCCCNC(=O)[C@@H](C)N(C)CC#N 45050031 409362381 /nfs/dbraw/zinc/36/23/81/409362381.db2.gz SZRXKNZOUKYYEZ-SECBINFHSA-N 0 0 197.282 0.747 20 30 ACEDRN Cc1n[nH]cc1CNC(=O)[C@@H](C)C#N 44826188 409362647 /nfs/dbraw/zinc/36/26/47/409362647.db2.gz NSYZIDKKUGZUPQ-LURJTMIESA-N 0 0 192.222 0.494 20 30 ACEDRN Cc1cc(CNC(=O)[C@@H](C)C#N)on1 45008317 409362443 /nfs/dbraw/zinc/36/24/43/409362443.db2.gz WLQLJKIXHVFROR-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1cnn(C)c1 44822950 409362526 /nfs/dbraw/zinc/36/25/26/409362526.db2.gz QONZNHCIKYVIIZ-ZCFIWIBFSA-N 0 0 178.195 0.518 20 30 ACEDRN CC(C)[C@@H](C)NC(=O)CN(C)CC#N 45060233 409362530 /nfs/dbraw/zinc/36/25/30/409362530.db2.gz FPLLCUMMRKCTAA-SECBINFHSA-N 0 0 197.282 0.602 20 30 ACEDRN CC[C@@H](C)NC(=O)CN(C)CC#N 45050336 409362554 /nfs/dbraw/zinc/36/25/54/409362554.db2.gz JYAHVNHBJKPZGT-MRVPVSSYSA-N 0 0 183.255 0.356 20 30 ACEDRN CCCN(CCO)C(=O)[C@@H](C)C#N 44824422 409362577 /nfs/dbraw/zinc/36/25/77/409362577.db2.gz HFKBQTLJVHVYJP-QMMMGPOBSA-N 0 0 184.239 0.377 20 30 ACEDRN Cc1cc(CNC(=O)[C@H](C)C#N)no1 44828299 409362697 /nfs/dbraw/zinc/36/26/97/409362697.db2.gz PXSYYVONUGKRSN-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@@H](C)C#N 44826492 409362779 /nfs/dbraw/zinc/36/27/79/409362779.db2.gz PNTPFYCWGZUYGW-SFYZADRCSA-N 0 0 179.223 0.764 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@H]1CO 44824186 409362810 /nfs/dbraw/zinc/36/28/10/409362810.db2.gz MPUPAJXOQXLRNH-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)[C@H](C)C#N 44826494 409362821 /nfs/dbraw/zinc/36/28/21/409362821.db2.gz PNTPFYCWGZUYGW-HTQZYQBOSA-N 0 0 179.223 0.764 20 30 ACEDRN C[C@H](C#N)C(=O)N(CCO)C1CC1 44826525 409362899 /nfs/dbraw/zinc/36/28/99/409362899.db2.gz CKDYAADIHPNAPA-SSDOTTSWSA-N 0 0 182.223 0.129 20 30 ACEDRN CCCCN(CCO)C(=O)[C@@H](C)C#N 44824722 409362926 /nfs/dbraw/zinc/36/29/26/409362926.db2.gz LSHBJRLHJHRQJC-VIFPVBQESA-N 0 0 198.266 0.767 20 30 ACEDRN CC[C@H](C)NC(=O)CN(C)CC#N 45050338 409362962 /nfs/dbraw/zinc/36/29/62/409362962.db2.gz JYAHVNHBJKPZGT-QMMMGPOBSA-N 0 0 183.255 0.356 20 30 ACEDRN CCCN(CCO)C(=O)[C@H](C)C#N 44824423 409363017 /nfs/dbraw/zinc/36/30/17/409363017.db2.gz HFKBQTLJVHVYJP-MRVPVSSYSA-N 0 0 184.239 0.377 20 30 ACEDRN C[C@H](C#N)C(=O)Nc1ccnn1C 44828152 409363039 /nfs/dbraw/zinc/36/30/39/409363039.db2.gz ZKBJYFODLGMTAQ-ZCFIWIBFSA-N 0 0 178.195 0.518 20 30 ACEDRN CC[C@H](C)NC(=O)[C@H](C)N(C)CC#N 45050025 409363516 /nfs/dbraw/zinc/36/35/16/409363516.db2.gz OEZSZVWVPUAVDP-IUCAKERBSA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC[C@@H]1CO 44824184 409363065 /nfs/dbraw/zinc/36/30/65/409363065.db2.gz MPUPAJXOQXLRNH-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@H]1CCCOC1 44984087 409363188 /nfs/dbraw/zinc/36/31/88/409363188.db2.gz GTTZKXOMLPTMDQ-RKDXNWHRSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@@H]1CCCOC1 44984081 409363210 /nfs/dbraw/zinc/36/32/10/409363210.db2.gz GTTZKXOMLPTMDQ-IUCAKERBSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@@H](C#N)C(=O)N1C[C@@H](C)OC[C@H]1C 44823048 409363264 /nfs/dbraw/zinc/36/32/64/409363264.db2.gz BVLBGHZESNHPOS-DJLDLDEBSA-N 0 0 196.250 0.782 20 30 ACEDRN C[C@H](C#N)C(=O)NC[C@@H]1CCCOC1 44984083 409363481 /nfs/dbraw/zinc/36/34/81/409363481.db2.gz GTTZKXOMLPTMDQ-BDAKNGLRSA-N 0 0 196.250 0.689 20 30 ACEDRN CC(C)[C@H](C)NC(=O)CN(C)CC#N 45060235 409363524 /nfs/dbraw/zinc/36/35/24/409363524.db2.gz FPLLCUMMRKCTAA-VIFPVBQESA-N 0 0 197.282 0.602 20 30 ACEDRN Cc1cc(CNC(=O)[C@@H](C)C#N)no1 44828298 409363613 /nfs/dbraw/zinc/36/36/13/409363613.db2.gz PXSYYVONUGKRSN-LURJTMIESA-N 0 0 193.206 0.759 20 30 ACEDRN C[C@H](C#N)C(=O)NCCn1cccn1 44824878 409363648 /nfs/dbraw/zinc/36/36/48/409363648.db2.gz DVCKVUREAWMONP-MRVPVSSYSA-N 0 0 192.222 0.159 20 30 ACEDRN CC[C@@H](C)NC(=O)[C@H](C)N(C)CC#N 45050023 409363657 /nfs/dbraw/zinc/36/36/57/409363657.db2.gz OEZSZVWVPUAVDP-BDAKNGLRSA-N 0 0 197.282 0.745 20 30 ACEDRN C[C@@H](C#N)C(=O)NC[C@H]1CCCOC1 44984085 409363664 /nfs/dbraw/zinc/36/36/64/409363664.db2.gz GTTZKXOMLPTMDQ-DTWKUNHWSA-N 0 0 196.250 0.689 20 30 ACEDRN CN(CC#N)CCCn1ccnc1 45060241 409363687 /nfs/dbraw/zinc/36/36/87/409363687.db2.gz PHLZVABNHHLMQI-UHFFFAOYSA-N 0 0 178.239 0.729 20 30 ACEDRN Cc1nccn1CCN(C)CC#N 45060288 409363723 /nfs/dbraw/zinc/36/37/23/409363723.db2.gz UXIWROFGPCWEJE-UHFFFAOYSA-N 0 0 178.239 0.647 20 30 ACEDRN Cc1cc(CNC(=O)[C@H](C)C#N)on1 45008321 409363736 /nfs/dbraw/zinc/36/37/36/409363736.db2.gz WLQLJKIXHVFROR-ZCFIWIBFSA-N 0 0 193.206 0.759 20 30 ACEDRN CC[C@@H](C)NC(=O)[C@@H](C)N(C)CC#N 45050019 409363773 /nfs/dbraw/zinc/36/37/73/409363773.db2.gz OEZSZVWVPUAVDP-RKDXNWHRSA-N 0 0 197.282 0.745 20 30 ACEDRN CCCCNC(=O)[C@H](C)N(C)CC#N 45050033 409363761 /nfs/dbraw/zinc/36/37/61/409363761.db2.gz SZRXKNZOUKYYEZ-VIFPVBQESA-N 0 0 197.282 0.747 20 30 ACEDRN CN(CC#N)C(=O)c1cccnc1 45049104 409363765 /nfs/dbraw/zinc/36/37/65/409363765.db2.gz UCRVDCVLHBOHJS-UHFFFAOYSA-N 0 0 175.191 0.677 20 30 ACEDRN CN(CC#N)CC(=O)NC1CCCC1 45059833 409363783 /nfs/dbraw/zinc/36/37/83/409363783.db2.gz JHROVVCRKKULLL-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN CCCN(CC#N)CC(C)(C)O 45092688 409365176 /nfs/dbraw/zinc/36/51/76/409365176.db2.gz WFAWBGSADRXPOA-UHFFFAOYSA-N 0 0 170.256 0.993 20 30 ACEDRN CCCCOCCNC(=O)CC#N 45109456 409365620 /nfs/dbraw/zinc/36/56/20/409365620.db2.gz BTFFLKSLVMFFTG-UHFFFAOYSA-N 0 0 184.239 0.833 20 30 ACEDRN C=CCCOCC(=O)N1CCCCN1 653171029 409366424 /nfs/dbraw/zinc/36/64/24/409366424.db2.gz HFCJMMYKFCOOSL-UHFFFAOYSA-N 0 0 198.266 0.706 20 30 ACEDRN C=CCOCC(=O)N1CCCCN1 653171294 409366611 /nfs/dbraw/zinc/36/66/11/409366611.db2.gz SFIQQLQWMLVMLB-UHFFFAOYSA-N 0 0 184.239 0.316 20 30 ACEDRN C[C@H](C#N)Sc1nc(N)n[nH]1 47821186 409366773 /nfs/dbraw/zinc/36/67/73/409366773.db2.gz UHYSJZGMVSEDME-GSVOUGTGSA-N 0 0 169.213 0.391 20 30 ACEDRN C=C[C@H](C)Nc1ncnn1C 653465815 409367722 /nfs/dbraw/zinc/36/77/22/409367722.db2.gz PBWJYNYXDOMXFB-LURJTMIESA-N 0 0 152.201 0.223 20 30 ACEDRN C=C[C@@H](C)Nc1ncnn1C 653465816 409367790 /nfs/dbraw/zinc/36/77/90/409367790.db2.gz PBWJYNYXDOMXFB-ZCFIWIBFSA-N 0 0 152.201 0.223 20 30 ACEDRN C=CC(C)(C)CNc1ncnn1C 653465658 409368219 /nfs/dbraw/zinc/36/82/19/409368219.db2.gz JZDZJUXUQRJLKS-UHFFFAOYSA-N 0 0 180.255 0.861 20 30 ACEDRN CC(C)NC(=O)CN(C)C[C@@H](C)C#N 48695489 409369513 /nfs/dbraw/zinc/36/95/13/409369513.db2.gz ZOHLDYMGGZINLY-VIFPVBQESA-N 0 0 197.282 0.602 20 30 ACEDRN CC(C)NC(=O)CN(C)C[C@H](C)C#N 48695491 409369654 /nfs/dbraw/zinc/36/96/54/409369654.db2.gz ZOHLDYMGGZINLY-SECBINFHSA-N 0 0 197.282 0.602 20 30 ACEDRN C[C@@H](CC#N)N(C)CC(=O)N(C)C 48246775 409369746 /nfs/dbraw/zinc/36/97/46/409369746.db2.gz LHGBFXSFKOJAGE-QMMMGPOBSA-N 0 0 183.255 0.309 20 30 ACEDRN CCCNC(=O)CN(C)C[C@@H](C)C#N 48694698 409369892 /nfs/dbraw/zinc/36/98/92/409369892.db2.gz AUTCQKHNUUCMRS-VIFPVBQESA-N 0 0 197.282 0.604 20 30 ACEDRN C=CCN(CCOC)c1ncnn1C 653468419 409370020 /nfs/dbraw/zinc/37/00/20/409370020.db2.gz VCHJPOBISVAMCO-UHFFFAOYSA-N 0 0 196.254 0.454 20 30 ACEDRN C[C@H](CC#N)N(C)CC(=O)N(C)C 48246777 409370053 /nfs/dbraw/zinc/37/00/53/409370053.db2.gz LHGBFXSFKOJAGE-MRVPVSSYSA-N 0 0 183.255 0.309 20 30 ACEDRN C=CCCCN=c1nc[nH]n1C 653468219 409370068 /nfs/dbraw/zinc/37/00/68/409370068.db2.gz MMGXKXITTVQUEF-UHFFFAOYSA-N 0 0 166.228 0.615 20 30 ACEDRN C=CCCOCCN=c1nc[nH]n1C 653467853 409370128 /nfs/dbraw/zinc/37/01/28/409370128.db2.gz BBBVPDYRKHDSDC-UHFFFAOYSA-N 0 0 196.254 0.242 20 30 ACEDRN C=C(C)COCCN=c1nc[nH]n1C 653468846 409370218 /nfs/dbraw/zinc/37/02/18/409370218.db2.gz HZVHYSHUESIKOO-UHFFFAOYSA-N 0 0 196.254 0.242 20 30 ACEDRN C=C(CC)CN=c1nc[nH]n1C 653466889 409370650 /nfs/dbraw/zinc/37/06/50/409370650.db2.gz ZGAXFENXHPXCRM-UHFFFAOYSA-N 0 0 166.228 0.615 20 30 ACEDRN C=C(C)CN(C)c1ncnn1C 653467286 409370857 /nfs/dbraw/zinc/37/08/57/409370857.db2.gz JNSSCMPDKJFWPV-UHFFFAOYSA-N 0 0 166.228 0.827 20 30 ACEDRN C=CCCN(C)c1ncnn1C 653467575 409370905 /nfs/dbraw/zinc/37/09/05/409370905.db2.gz VHFBXSAXFCWBHL-UHFFFAOYSA-N 0 0 166.228 0.827 20 30 ACEDRN C[C@H](Cn1ccnc1)NC(=O)CC#N 49237368 409371625 /nfs/dbraw/zinc/37/16/25/409371625.db2.gz WCMXPQAIXVBQTF-MRVPVSSYSA-N 0 0 192.222 0.301 20 30 ACEDRN CN(CCC#N)CC(=O)N(C)C1CC1 49305468 409371724 /nfs/dbraw/zinc/37/17/24/409371724.db2.gz ZRIRPMGXILOCDW-UHFFFAOYSA-N 0 0 195.266 0.453 20 30 ACEDRN C[C@H](Cn1cccn1)NC(=O)CC#N 49078697 409372463 /nfs/dbraw/zinc/37/24/63/409372463.db2.gz SOSPVDKSGPJBGD-MRVPVSSYSA-N 0 0 192.222 0.301 20 30 ACEDRN C=CCN(c1ncnn1C)C1CC1 653471478 409372812 /nfs/dbraw/zinc/37/28/12/409372812.db2.gz LVEFBAKQGJOHRG-UHFFFAOYSA-N 0 0 178.239 0.970 20 30 ACEDRN Cc1nc(CNC(=O)CC#N)cs1 49534644 409372969 /nfs/dbraw/zinc/37/29/69/409372969.db2.gz CIGZAWNISAQJRI-UHFFFAOYSA-N 0 0 195.247 0.981 20 30 ACEDRN C[C@@H](Cn1cccn1)NC(=O)CC#N 49078694 409373412 /nfs/dbraw/zinc/37/34/12/409373412.db2.gz SOSPVDKSGPJBGD-QMMMGPOBSA-N 0 0 192.222 0.301 20 30 ACEDRN Cc1csc(CNC(=O)CC#N)n1 49534646 409373495 /nfs/dbraw/zinc/37/34/95/409373495.db2.gz BKNWAONJSMJACP-UHFFFAOYSA-N 0 0 195.247 0.981 20 30 ACEDRN C=CCNC(=O)CCC(C)=O 49804609 409376275 /nfs/dbraw/zinc/37/62/75/409376275.db2.gz ULLRCPTWUZUXLW-UHFFFAOYSA-N 0 0 155.197 0.658 20 30 ACEDRN CN1CCN(CC2(C#N)CC2)CC1 49805591 409376814 /nfs/dbraw/zinc/37/68/14/409376814.db2.gz OJEVZOOHCORANQ-UHFFFAOYSA-N 0 0 179.267 0.538 20 30 ACEDRN C=CCN1CCN(CCC#N)CC1 49805590 409377179 /nfs/dbraw/zinc/37/71/79/409377179.db2.gz YWTBCFKVFDNVMV-UHFFFAOYSA-N 0 0 179.267 0.704 20 30 ACEDRN COCCCn1cccc(C#N)c1=O 49806854 409377678 /nfs/dbraw/zinc/37/76/78/409377678.db2.gz URQDLCDYGKMIMG-UHFFFAOYSA-N 0 0 192.218 0.756 20 30 ACEDRN C=CC(C)(C)CNC(=O)[C@@H](C)O 653816943 409379300 /nfs/dbraw/zinc/37/93/00/409379300.db2.gz XRBMIOWYUBLZNL-SSDOTTSWSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C(C)CCNC(=O)[C@H](C)O 653807683 409379584 /nfs/dbraw/zinc/37/95/84/409379584.db2.gz PVLBRTHCCPIOCT-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(C)CCNC(=O)C1(O)CCC1 653807635 409380374 /nfs/dbraw/zinc/38/03/74/409380374.db2.gz BJWAKTGGFJLGBR-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=C(C)CCNC(=O)[C@@H](C)O 653807681 409380523 /nfs/dbraw/zinc/38/05/23/409380523.db2.gz PVLBRTHCCPIOCT-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C=CC(C)(C)CNC(=O)[C@H](C)O 653816944 409380985 /nfs/dbraw/zinc/38/09/85/409380985.db2.gz XRBMIOWYUBLZNL-ZETCQYMHSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CC(C)(C)CNC(=O)CO 653816934 409380993 /nfs/dbraw/zinc/38/09/93/409380993.db2.gz QVAIFLDHIQEMBO-UHFFFAOYSA-N 0 0 157.213 0.307 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1NC(=O)COC 653946599 409385343 /nfs/dbraw/zinc/38/53/43/409385343.db2.gz LNLNJTHOEUCXIK-BDAKNGLRSA-N 0 0 199.250 0.483 20 30 ACEDRN C=C(CC)CNC(=O)c1ncn(C)n1 654373084 409386732 /nfs/dbraw/zinc/38/67/32/409386732.db2.gz VKGBVKDVJFFASX-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C=CCNC(=O)[C@@H](C)Cc1c[nH]cn1 654371273 409387658 /nfs/dbraw/zinc/38/76/58/409387658.db2.gz MLELMTCNWSQGRS-QMMMGPOBSA-N 0 0 193.250 0.891 20 30 ACEDRN C=CCNC(=O)[C@H](C)Cc1c[nH]cn1 654371267 409387828 /nfs/dbraw/zinc/38/78/28/409387828.db2.gz MLELMTCNWSQGRS-MRVPVSSYSA-N 0 0 193.250 0.891 20 30 ACEDRN C=C(CC)CNC(=O)[C@H](C)O 654373147 409388050 /nfs/dbraw/zinc/38/80/50/409388050.db2.gz MCTHTVBRYMZBMQ-ZETCQYMHSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H](C)O 654373144 409388413 /nfs/dbraw/zinc/38/84/13/409388413.db2.gz MCTHTVBRYMZBMQ-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(CC)CNC(=O)CC(=O)NCC 654375351 409389105 /nfs/dbraw/zinc/38/91/05/409389105.db2.gz OBKXTHTZNZQMSJ-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=C(CC)CNC(=O)C1(O)CCC1 654375357 409389399 /nfs/dbraw/zinc/38/93/99/409389399.db2.gz RZUNWGFODQSBLH-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=C(CC)CNC(=O)[C@H]1COCCO1 654377105 409389586 /nfs/dbraw/zinc/38/95/86/409389586.db2.gz YHHNFJOTXWWEII-SECBINFHSA-N 0 0 199.250 0.484 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H]1COCCO1 654377106 409389745 /nfs/dbraw/zinc/38/97/45/409389745.db2.gz YHHNFJOTXWWEII-VIFPVBQESA-N 0 0 199.250 0.484 20 30 ACEDRN C=C(CC)CNC(=O)Cn1cccn1 654378398 409391702 /nfs/dbraw/zinc/39/17/02/409391702.db2.gz UMWMENRUWLPALJ-UHFFFAOYSA-N 0 0 193.250 0.966 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 654840435 409396074 /nfs/dbraw/zinc/39/60/74/409396074.db2.gz ASPJELXUVLRANQ-DJLDLDEBSA-N 0 0 193.246 0.904 20 30 ACEDRN C=C(C)CCNC(=O)NCCOC 654841645 409396430 /nfs/dbraw/zinc/39/64/30/409396430.db2.gz KISKMYBNSGOQGY-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=C(CC)CNC(=O)NCCOC 654841668 409396573 /nfs/dbraw/zinc/39/65/73/409396573.db2.gz QAPYZORNHSLCEP-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=CCNC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 654840436 409396608 /nfs/dbraw/zinc/39/66/08/409396608.db2.gz ASPJELXUVLRANQ-YIZRAAEISA-N 0 0 193.246 0.904 20 30 ACEDRN CC(=O)CCCn1cnc(C#N)n1 61192094 409397150 /nfs/dbraw/zinc/39/71/50/409397150.db2.gz IUINXEMPYUAQTR-UHFFFAOYSA-N 0 0 178.195 0.519 20 30 ACEDRN CC#CCN(C)C(=O)N[C@@H](C)COC 654865808 409397398 /nfs/dbraw/zinc/39/73/98/409397398.db2.gz OYZWZHKCUIWKTB-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN CCCCn1cnc(C#N)n1 60060332 409397485 /nfs/dbraw/zinc/39/74/85/409397485.db2.gz HWTKJHZCSOUOSX-UHFFFAOYSA-N 0 0 150.185 0.950 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CC[C@H]1C(N)=O 654883778 409397487 /nfs/dbraw/zinc/39/74/87/409397487.db2.gz MJGXRKIDPRSYGD-XLPZGREQSA-N 0 0 196.250 0.189 20 30 ACEDRN C=C[C@H](C)NC(=O)C(C)(C)CO 654883908 409397507 /nfs/dbraw/zinc/39/75/07/409397507.db2.gz SATGEYSJIJTQPP-ZETCQYMHSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H]1CC[C@@H]1C(N)=O 654883775 409397524 /nfs/dbraw/zinc/39/75/24/409397524.db2.gz MJGXRKIDPRSYGD-BIIVOSGPSA-N 0 0 196.250 0.189 20 30 ACEDRN C=C[C@@H](C)NC(=O)C(C)(C)CO 654883907 409397754 /nfs/dbraw/zinc/39/77/54/409397754.db2.gz SATGEYSJIJTQPP-SSDOTTSWSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CC[C@H]1C(N)=O 654883777 409397761 /nfs/dbraw/zinc/39/77/61/409397761.db2.gz MJGXRKIDPRSYGD-RNJXMRFFSA-N 0 0 196.250 0.189 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H]1CC[C@@H]1C(N)=O 654883776 409397978 /nfs/dbraw/zinc/39/79/78/409397978.db2.gz MJGXRKIDPRSYGD-FXQIFTODSA-N 0 0 196.250 0.189 20 30 ACEDRN CC#CCN(C)C(=O)N[C@H](C)COC 654865807 409398180 /nfs/dbraw/zinc/39/81/80/409398180.db2.gz OYZWZHKCUIWKTB-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN CC#CCN(C)C(=O)NCCCOC 654849776 409398352 /nfs/dbraw/zinc/39/83/52/409398352.db2.gz PSVDBMGGKFDVPF-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN CC#CCCNC(=O)C(C)(C)CO 654987944 409399186 /nfs/dbraw/zinc/39/91/86/409399186.db2.gz PZBPSJYMBUGHKK-UHFFFAOYSA-N 0 0 183.251 0.535 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CC[C@@H]1C(N)=O 655009160 409399271 /nfs/dbraw/zinc/39/92/71/409399271.db2.gz HTZZKUGBHMZAQH-JGVFFNPUSA-N 0 0 196.250 0.190 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CC[C@H]1C(N)=O 655009161 409399323 /nfs/dbraw/zinc/39/93/23/409399323.db2.gz HTZZKUGBHMZAQH-SFYZADRCSA-N 0 0 196.250 0.190 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CC[C@H]1C(N)=O 655009269 409399357 /nfs/dbraw/zinc/39/93/57/409399357.db2.gz SQPKOVKYKRYULR-SFYZADRCSA-N 0 0 196.250 0.142 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CC[C@H]1C(N)=O 655009267 409399371 /nfs/dbraw/zinc/39/93/71/409399371.db2.gz SQPKOVKYKRYULR-HTQZYQBOSA-N 0 0 196.250 0.142 20 30 ACEDRN CC#CCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 655036222 409399876 /nfs/dbraw/zinc/39/98/76/409399876.db2.gz ZRLQIDILGUBMFQ-BBBLOLIVSA-N 0 0 193.246 0.693 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CC[C@@H]1C(N)=O 655009270 409399892 /nfs/dbraw/zinc/39/98/92/409399892.db2.gz SQPKOVKYKRYULR-YUMQZZPRSA-N 0 0 196.250 0.142 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1CC[C@H]1C(N)=O 655009159 409399994 /nfs/dbraw/zinc/39/99/94/409399994.db2.gz HTZZKUGBHMZAQH-HTQZYQBOSA-N 0 0 196.250 0.190 20 30 ACEDRN CC#CCNC(=O)C(CC)(CC)CO 654971638 409400036 /nfs/dbraw/zinc/40/00/36/409400036.db2.gz HYFBADXVDBQNCW-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN C=C(C)CNC(=O)[C@H]1CC[C@@H]1C(N)=O 655009162 409400080 /nfs/dbraw/zinc/40/00/80/409400080.db2.gz HTZZKUGBHMZAQH-YUMQZZPRSA-N 0 0 196.250 0.190 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CC[C@@H]1C(N)=O 655009268 409400106 /nfs/dbraw/zinc/40/01/06/409400106.db2.gz SQPKOVKYKRYULR-JGVFFNPUSA-N 0 0 196.250 0.142 20 30 ACEDRN CC#CCNC(=O)C(C)(C)CO 654971863 409400124 /nfs/dbraw/zinc/40/01/24/409400124.db2.gz WSAVMNNBXQMSBT-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN C=CCN(C)C(=O)C(C)(C)CO 655009227 409400416 /nfs/dbraw/zinc/40/04/16/409400416.db2.gz PNTNOEMBQWOODL-UHFFFAOYSA-N 0 0 171.240 0.649 20 30 ACEDRN C=C(C)CNC(=O)C(C)(C)CO 655009198 409400478 /nfs/dbraw/zinc/40/04/78/409400478.db2.gz LRNZXFSNWPKJLP-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN CC#CCN(C)C(=O)NCCOCC 655003942 409400481 /nfs/dbraw/zinc/40/04/81/409400481.db2.gz RNSKCQLKPXFHPH-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN CC1=C(C(=O)NCC#CCO)CCC1 655057263 409401022 /nfs/dbraw/zinc/40/10/22/409401022.db2.gz AZTLWAOVNDRBRD-UHFFFAOYSA-N 0 0 193.246 0.599 20 30 ACEDRN C[C@H](C(=O)NCC#CCO)C1CC1 655057381 409401081 /nfs/dbraw/zinc/40/10/81/409401081.db2.gz SPMMBIVXDIAGJG-QMMMGPOBSA-N 0 0 181.235 0.144 20 30 ACEDRN CCC1(C(=O)NCC#CCO)CC1 655057378 409401349 /nfs/dbraw/zinc/40/13/49/409401349.db2.gz RWPMKTZUIWBMBW-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN O=C(NCC#CCO)C1=CCCC1 655057421 409401419 /nfs/dbraw/zinc/40/14/19/409401419.db2.gz YADXZJULETVQQC-UHFFFAOYSA-N 0 0 179.219 0.209 20 30 ACEDRN CC1(CC(=O)NCC#CCO)CC1 655057298 409401579 /nfs/dbraw/zinc/40/15/79/409401579.db2.gz HFHKZCQCCNWUHK-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN O=C(NCC#CCO)[C@]12CCC[C@H]1C2 655057653 409401588 /nfs/dbraw/zinc/40/15/88/409401588.db2.gz VGBZLZLSYMJWOI-ONGXEEELSA-N 0 0 193.246 0.289 20 30 ACEDRN O=C(NCC#CCO)[C@H]1CC12CCC2 655057436 409401607 /nfs/dbraw/zinc/40/16/07/409401607.db2.gz ZZBQOXDMZQTDTC-SECBINFHSA-N 0 0 193.246 0.289 20 30 ACEDRN C=CC(C)(C)C(=O)NCC#CCO 655057524 409401711 /nfs/dbraw/zinc/40/17/11/409401711.db2.gz DSJCZBMLYISQLK-UHFFFAOYSA-N 0 0 181.235 0.311 20 30 ACEDRN Cc1c[nH]cc1C(=O)NCC#CCO 655058143 409401725 /nfs/dbraw/zinc/40/17/25/409401725.db2.gz YHQKUBCZYYRKMS-UHFFFAOYSA-N 0 0 192.218 0.049 20 30 ACEDRN O=C(NCC#CCO)[C@@H]1CC12CCC2 655057437 409401734 /nfs/dbraw/zinc/40/17/34/409401734.db2.gz ZZBQOXDMZQTDTC-VIFPVBQESA-N 0 0 193.246 0.289 20 30 ACEDRN O=C(NCC#CCO)[C@H]1C[C@@H]1C1CC1 655057661 409401867 /nfs/dbraw/zinc/40/18/67/409401867.db2.gz XHNIDNVNTKLMSY-ZJUUUORDSA-N 0 0 193.246 0.144 20 30 ACEDRN CC(F)(F)CC(=O)NCC#CCO 655057430 409401969 /nfs/dbraw/zinc/40/19/69/409401969.db2.gz ZECASEHEGOVXSQ-UHFFFAOYSA-N 0 0 191.177 0.144 20 30 ACEDRN O=C(NCC#CCO)[C@@]12CCC[C@@H]1C2 655057652 409402172 /nfs/dbraw/zinc/40/21/72/409402172.db2.gz VGBZLZLSYMJWOI-MWLCHTKSSA-N 0 0 193.246 0.289 20 30 ACEDRN C[C@@H](C(=O)NCC#CCO)C1CC1 655057380 409402290 /nfs/dbraw/zinc/40/22/90/409402290.db2.gz SPMMBIVXDIAGJG-MRVPVSSYSA-N 0 0 181.235 0.144 20 30 ACEDRN CC#CCN(C)C(=O)C(C)(C)CO 655116187 409403422 /nfs/dbraw/zinc/40/34/22/409403422.db2.gz OLNUBMUIMNLIPO-UHFFFAOYSA-N 0 0 183.251 0.487 20 30 ACEDRN C=CCCOCC(=O)N1CCCOC1 655079228 409403809 /nfs/dbraw/zinc/40/38/09/409403809.db2.gz SAODVYWWNFDPPB-UHFFFAOYSA-N 0 0 199.250 0.786 20 30 ACEDRN CC(=O)CN(C)[C@@H](C)CC#N 63087447 409404011 /nfs/dbraw/zinc/40/40/11/409404011.db2.gz VTZIECOPWMTWMQ-ZETCQYMHSA-N 0 0 154.213 0.809 20 30 ACEDRN CC(=O)CN(C)[C@H](C)CC#N 63087448 409404421 /nfs/dbraw/zinc/40/44/21/409404421.db2.gz VTZIECOPWMTWMQ-SSDOTTSWSA-N 0 0 154.213 0.809 20 30 ACEDRN CC#CCn1cc(NC(C)=O)cn1 655678880 409413895 /nfs/dbraw/zinc/41/38/95/409413895.db2.gz MBTICGWGNBDHCH-UHFFFAOYSA-N 0 0 177.207 0.865 20 30 ACEDRN C=CCCC(=O)N[C@H]1COC[C@H]1OC 655491800 409413948 /nfs/dbraw/zinc/41/39/48/409413948.db2.gz RBXINQWQSNCALT-DTWKUNHWSA-N 0 0 199.250 0.483 20 30 ACEDRN CC#CCN(C)C(=O)N[C@H]1CCOC1 655728920 409416143 /nfs/dbraw/zinc/41/61/43/409416143.db2.gz JIOZEJYLGUSGQQ-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN CC#CCCNC(=O)N[C@H]1C[C@@H](O)C1 655815280 409418650 /nfs/dbraw/zinc/41/86/50/409418650.db2.gz KEQUVDZUAUFVLM-DTORHVGOSA-N 0 0 196.250 0.222 20 30 ACEDRN C=CCNC(=O)[C@H](C)n1cccn1 70162620 409418756 /nfs/dbraw/zinc/41/87/56/409418756.db2.gz ZLCQZOXQOQSIDH-QMMMGPOBSA-N 0 0 179.223 0.746 20 30 ACEDRN C=CCCCNC(=O)N[C@H]1C[C@@H](O)C1 655866440 409418812 /nfs/dbraw/zinc/41/88/12/409418812.db2.gz QOXBXHFPKCVRSY-DTORHVGOSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCNC(=O)[C@@H](C)n1cccn1 70162621 409418913 /nfs/dbraw/zinc/41/89/13/409418913.db2.gz ZLCQZOXQOQSIDH-MRVPVSSYSA-N 0 0 179.223 0.746 20 30 ACEDRN C=CCNC(=O)[C@H](C)n1cncn1 70162596 409419170 /nfs/dbraw/zinc/41/91/70/409419170.db2.gz UZHAADUVRLLVDP-ZETCQYMHSA-N 0 0 180.211 0.141 20 30 ACEDRN C=CCNC(=O)[C@@H](C)n1cncn1 70162597 409419179 /nfs/dbraw/zinc/41/91/79/409419179.db2.gz UZHAADUVRLLVDP-SSDOTTSWSA-N 0 0 180.211 0.141 20 30 ACEDRN C=CCNS(=O)(=O)N(CC)CC 70225356 409421135 /nfs/dbraw/zinc/42/11/35/409421135.db2.gz LQFMALCKCDEUJH-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=CCNC(=O)[C@@H](NC(C)=O)C(C)C 70223134 409421812 /nfs/dbraw/zinc/42/18/12/409421812.db2.gz YFLZTJIVXGLPHL-VIFPVBQESA-N 0 0 198.266 0.449 20 30 ACEDRN C=C(C)CN(C)c1cc(=O)n(C)cn1 656153524 409421874 /nfs/dbraw/zinc/42/18/74/409421874.db2.gz USTKQUBOPPIUMN-UHFFFAOYSA-N 0 0 193.250 0.793 20 30 ACEDRN C=C(C)CCNC(=O)N[C@H](C)CO 656155524 409421973 /nfs/dbraw/zinc/42/19/73/409421973.db2.gz DQKMMDLHYADPIQ-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C(C)CCNC(=O)NC[C@H](C)O 656154133 409422033 /nfs/dbraw/zinc/42/20/33/409422033.db2.gz CKVBHKARFXYOTD-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C(C)CCNC(=O)NC[C@@H](C)O 656154131 409422070 /nfs/dbraw/zinc/42/20/70/409422070.db2.gz CKVBHKARFXYOTD-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C[C@H](C)Nc1cc(=O)n(C)cn1 656146987 409422143 /nfs/dbraw/zinc/42/21/43/409422143.db2.gz SGPGCHJZLMKURZ-ZETCQYMHSA-N 0 0 179.223 0.767 20 30 ACEDRN C=C(C)CCNC(=O)NCCCO 656156365 409422564 /nfs/dbraw/zinc/42/25/64/409422564.db2.gz RNMAVFONGSKWSM-UHFFFAOYSA-N 0 0 186.255 0.634 20 30 ACEDRN C=C[C@@H](C)Nc1cc(=O)n(C)cn1 656146986 409422611 /nfs/dbraw/zinc/42/26/11/409422611.db2.gz SGPGCHJZLMKURZ-SSDOTTSWSA-N 0 0 179.223 0.767 20 30 ACEDRN C=C(C)CCNC(=O)N[C@H]1C[C@@H](O)C1 656154471 409422642 /nfs/dbraw/zinc/42/26/42/409422642.db2.gz NHMBNRCUYDNMLY-DTORHVGOSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCCN(C)c1cc(=O)n(C)cn1 656180139 409422669 /nfs/dbraw/zinc/42/26/69/409422669.db2.gz LLLYMLBNMKESOR-UHFFFAOYSA-N 0 0 193.250 0.793 20 30 ACEDRN C=CCNC(=O)CCc1nc(C)no1 70226365 409425006 /nfs/dbraw/zinc/42/50/06/409425006.db2.gz WZIREDQPNOAXEH-UHFFFAOYSA-N 0 0 195.222 0.613 20 30 ACEDRN C=C(CC)CNC(=O)N(C)CCO 656251541 409426617 /nfs/dbraw/zinc/42/66/17/409426617.db2.gz OXQGNEYIZBBASX-UHFFFAOYSA-N 0 0 186.255 0.586 20 30 ACEDRN C=C(CC)CNC(=O)NC[C@H](C)O 656251508 409426836 /nfs/dbraw/zinc/42/68/36/409426836.db2.gz GCCYNYSJTRIMJW-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C(CC)CNC(=O)N[C@H](C)CO 656252827 409426919 /nfs/dbraw/zinc/42/69/19/409426919.db2.gz AORLTCXOVSYEEK-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C(CC)CNC(=O)NCCCO 656252365 409427370 /nfs/dbraw/zinc/42/73/70/409427370.db2.gz CQWNINJIVJGNRZ-UHFFFAOYSA-N 0 0 186.255 0.634 20 30 ACEDRN C=C(CC)CNC(=O)NC[C@@H](C)O 656250746 409427453 /nfs/dbraw/zinc/42/74/53/409427453.db2.gz GCCYNYSJTRIMJW-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=C(CC)CNC(=O)N[C@H]1C[C@@H](O)C1 656249608 409428023 /nfs/dbraw/zinc/42/80/23/409428023.db2.gz BXRAHWSIXDBOHN-DTORHVGOSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCn1cc(CNCC#CC)nn1 656445893 409430652 /nfs/dbraw/zinc/43/06/52/409430652.db2.gz YCPVAKHXVFLSNU-UHFFFAOYSA-N 0 0 190.250 0.577 20 30 ACEDRN C=CCC[N@@H+](CC)CC(=O)[O-] 70593066 409430930 /nfs/dbraw/zinc/43/09/30/409430930.db2.gz IOAIXSXIKOEQLC-UHFFFAOYSA-N 0 0 157.213 0.969 20 30 ACEDRN C=CCn1cc(C[C@H](O)C2CC2)nn1 656445628 409431130 /nfs/dbraw/zinc/43/11/30/409431130.db2.gz QLSFTDUBOWXCBI-JTQLQIEISA-N 0 0 193.250 0.778 20 30 ACEDRN C=CCn1cc(CC2(O)CCC2)nn1 656445398 409431382 /nfs/dbraw/zinc/43/13/82/409431382.db2.gz FOUHAQSZOXMNDH-UHFFFAOYSA-N 0 0 193.250 0.922 20 30 ACEDRN C=CCn1cc(C[C@@H](O)C2CC2)nn1 656445629 409432142 /nfs/dbraw/zinc/43/21/42/409432142.db2.gz QLSFTDUBOWXCBI-SNVBAGLBSA-N 0 0 193.250 0.778 20 30 ACEDRN CC#CCNCc1cn(C2CC2)nn1 656456016 409433397 /nfs/dbraw/zinc/43/33/97/409433397.db2.gz VLAZNPANAXQDIH-UHFFFAOYSA-N 0 0 190.250 0.726 20 30 ACEDRN C=CCCn1cc(CNC(N)=O)nn1 656453295 409433430 /nfs/dbraw/zinc/43/34/30/409433430.db2.gz UMBHZYLJHBLYSM-UHFFFAOYSA-N 0 0 195.226 0.023 20 30 ACEDRN C=CCCn1cc(COCCO)nn1 656453506 409433811 /nfs/dbraw/zinc/43/38/11/409433811.db2.gz XLKKHSIFTFBEOG-UHFFFAOYSA-N 0 0 197.238 0.363 20 30 ACEDRN CC#CCNCc1cn(CCF)nn1 656454641 409433836 /nfs/dbraw/zinc/43/38/36/409433836.db2.gz HILGNNBEOUJJTB-UHFFFAOYSA-N 0 0 196.229 0.361 20 30 ACEDRN C=C(CC)Cn1cc(CCO)nn1 656452594 409433983 /nfs/dbraw/zinc/43/39/83/409433983.db2.gz KDDHTTRKJVVBAX-UHFFFAOYSA-N 0 0 181.239 0.779 20 30 ACEDRN C=C(CC)Cn1cc(CO)nn1 656452620 409434034 /nfs/dbraw/zinc/43/40/34/409434034.db2.gz LFCPSKIIHNULRO-UHFFFAOYSA-N 0 0 167.212 0.737 20 30 ACEDRN C=CCCn1cc(CNC(C)=O)nn1 656452395 409434276 /nfs/dbraw/zinc/43/42/76/409434276.db2.gz GRSQYGFKMYWIQZ-UHFFFAOYSA-N 0 0 194.238 0.490 20 30 ACEDRN COCCN(CCC#N)CC(C)=O 70844856 409435984 /nfs/dbraw/zinc/43/59/84/409435984.db2.gz PEDMNHYGMATWTA-UHFFFAOYSA-N 0 0 184.239 0.437 20 30 ACEDRN C=CC[N@@H+](CCOC)C[C@@H](C)O 656503071 409437904 /nfs/dbraw/zinc/43/79/04/409437904.db2.gz WZUSGHMXZNHGJR-SECBINFHSA-N 0 0 173.256 0.502 20 30 ACEDRN C=CC[N@@H+](CCOC)C[C@H](C)O 656503072 409438016 /nfs/dbraw/zinc/43/80/16/409438016.db2.gz WZUSGHMXZNHGJR-VIFPVBQESA-N 0 0 173.256 0.502 20 30 ACEDRN CC(C)NC(=O)N1CCO[C@H](C#N)C1 82474190 409438855 /nfs/dbraw/zinc/43/88/55/409438855.db2.gz JECYZZODGUFPHA-MRVPVSSYSA-N 0 0 197.238 0.329 20 30 ACEDRN N#C[C@@H]1CN(CC(F)(F)F)CCO1 82474138 409438868 /nfs/dbraw/zinc/43/88/68/409438868.db2.gz YKVYNOWBKDEQKL-ZCFIWIBFSA-N 0 0 194.156 0.773 20 30 ACEDRN N#C[C@H]1CN(CC(F)(F)F)CCO1 82474139 409438892 /nfs/dbraw/zinc/43/88/92/409438892.db2.gz YKVYNOWBKDEQKL-LURJTMIESA-N 0 0 194.156 0.773 20 30 ACEDRN N#C[C@@H]1CN(C[C@H]2CCOC2)CCO1 82474111 409438914 /nfs/dbraw/zinc/43/89/14/409438914.db2.gz YRXSNKSICQKBTK-NXEZZACHSA-N 0 0 196.250 0.247 20 30 ACEDRN C=C(C)CN1CCO[C@@H](C#N)C1 82474115 409438925 /nfs/dbraw/zinc/43/89/25/409438925.db2.gz QKPCZLRUMZXGCT-VIFPVBQESA-N 0 0 166.224 0.787 20 30 ACEDRN N#CCCN1CCO[C@@H](C#N)C1 82474131 409438940 /nfs/dbraw/zinc/43/89/40/409438940.db2.gz MIXPVGDHDFAFSN-QMMMGPOBSA-N 0 0 165.196 0.124 20 30 ACEDRN N#C[C@@H]1CN(C[C@@H]2CCOC2)CCO1 82474110 409438945 /nfs/dbraw/zinc/43/89/45/409438945.db2.gz YRXSNKSICQKBTK-VHSXEESVSA-N 0 0 196.250 0.247 20 30 ACEDRN COCCCN1CCO[C@@H](C#N)C1 82474113 409438951 /nfs/dbraw/zinc/43/89/51/409438951.db2.gz IKYGKURKOGNOJL-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN N#C[C@@H]1CN(C[C@@H]2CCCO2)CCO1 82474137 409439004 /nfs/dbraw/zinc/43/90/04/409439004.db2.gz JCADPTUBKXCCSR-VHSXEESVSA-N 0 0 196.250 0.390 20 30 ACEDRN CC(C)OCCN1CCO[C@H](C#N)C1 82474178 409439007 /nfs/dbraw/zinc/43/90/07/409439007.db2.gz AVASYGNQTUSKCM-SNVBAGLBSA-N 0 0 198.266 0.636 20 30 ACEDRN CC(C)OCCN1CCO[C@@H](C#N)C1 82474179 409439013 /nfs/dbraw/zinc/43/90/13/409439013.db2.gz AVASYGNQTUSKCM-JTQLQIEISA-N 0 0 198.266 0.636 20 30 ACEDRN C=CCN1CCO[C@@H](C#N)C1 82474177 409439023 /nfs/dbraw/zinc/43/90/23/409439023.db2.gz QDQBLPMTMOYONY-QMMMGPOBSA-N 0 0 152.197 0.397 20 30 ACEDRN CC(C)NC(=O)N1CCO[C@@H](C#N)C1 82474191 409439037 /nfs/dbraw/zinc/43/90/37/409439037.db2.gz JECYZZODGUFPHA-QMMMGPOBSA-N 0 0 197.238 0.329 20 30 ACEDRN COCCCN1CCO[C@H](C#N)C1 82474112 409439043 /nfs/dbraw/zinc/43/90/43/409439043.db2.gz IKYGKURKOGNOJL-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN N#CCCN1CCO[C@H](C#N)C1 82474130 409439049 /nfs/dbraw/zinc/43/90/49/409439049.db2.gz MIXPVGDHDFAFSN-MRVPVSSYSA-N 0 0 165.196 0.124 20 30 ACEDRN N#CCCCN1CCO[C@H](C#N)C1 82474162 409439054 /nfs/dbraw/zinc/43/90/54/409439054.db2.gz KCVGHPVXUFKQAN-SECBINFHSA-N 0 0 179.223 0.515 20 30 ACEDRN CCCN1CCO[C@H](C#N)C1 82474184 409439064 /nfs/dbraw/zinc/43/90/64/409439064.db2.gz YWTKYCCFRRNOAY-MRVPVSSYSA-N 0 0 154.213 0.621 20 30 ACEDRN N#C[C@@H]1CN(C[C@H]2CCCO2)CCO1 82474136 409439085 /nfs/dbraw/zinc/43/90/85/409439085.db2.gz JCADPTUBKXCCSR-NXEZZACHSA-N 0 0 196.250 0.390 20 30 ACEDRN CCCN1CCO[C@@H](C#N)C1 82474185 409439111 /nfs/dbraw/zinc/43/91/11/409439111.db2.gz YWTKYCCFRRNOAY-QMMMGPOBSA-N 0 0 154.213 0.621 20 30 ACEDRN N#CCCCN1CCO[C@@H](C#N)C1 82474163 409439125 /nfs/dbraw/zinc/43/91/25/409439125.db2.gz KCVGHPVXUFKQAN-VIFPVBQESA-N 0 0 179.223 0.515 20 30 ACEDRN C[C@H](CCCO)NC(=O)C(C)(C)C#N 87360336 409439796 /nfs/dbraw/zinc/43/97/96/409439796.db2.gz IXSVMXQJUABGRM-MRVPVSSYSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@H](C)CCCO 87360340 409440223 /nfs/dbraw/zinc/44/02/23/409440223.db2.gz CXQJBTJTGFKQFN-RKDXNWHRSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CCO)CNC(=O)[C@@H](C)C#N 87370523 409439875 /nfs/dbraw/zinc/43/98/75/409439875.db2.gz HJHKVNVEIYMBAF-IUCAKERBSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@H](C)CCCO 87360339 409439914 /nfs/dbraw/zinc/43/99/14/409439914.db2.gz CXQJBTJTGFKQFN-BDAKNGLRSA-N 0 0 198.266 0.813 20 30 ACEDRN C[C@@H](CCCO)NC(=O)C(C)(C)C#N 87360335 409439938 /nfs/dbraw/zinc/43/99/38/409439938.db2.gz IXSVMXQJUABGRM-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@@H](CCO)CNC(=O)[C@H](C)C#N 87370529 409439943 /nfs/dbraw/zinc/43/99/43/409439943.db2.gz HJHKVNVEIYMBAF-BDAKNGLRSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@H](C#N)C(=O)N[C@@H](C)CCCO 87360337 409440032 /nfs/dbraw/zinc/44/00/32/409440032.db2.gz CXQJBTJTGFKQFN-IUCAKERBSA-N 0 0 198.266 0.813 20 30 ACEDRN CC[C@H](CCO)CNC(=O)CC#N 87370538 409440050 /nfs/dbraw/zinc/44/00/50/409440050.db2.gz WQNMNVOWNRYUAV-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@H](CCO)CNC(=O)[C@@H](C)C#N 87370527 409440057 /nfs/dbraw/zinc/44/00/57/409440057.db2.gz HJHKVNVEIYMBAF-DTWKUNHWSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@H](CCO)CNC(=O)[C@H](C)C#N 87370532 409440133 /nfs/dbraw/zinc/44/01/33/409440133.db2.gz HJHKVNVEIYMBAF-RKDXNWHRSA-N 0 0 198.266 0.671 20 30 ACEDRN CC[C@@H](CCO)CNC(=O)CC#N 87370534 409440271 /nfs/dbraw/zinc/44/02/71/409440271.db2.gz WQNMNVOWNRYUAV-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN CC[C@H](C#N)C(=O)N[C@@H](C)CCCO 87360338 409440284 /nfs/dbraw/zinc/44/02/84/409440284.db2.gz CXQJBTJTGFKQFN-DTWKUNHWSA-N 0 0 198.266 0.813 20 30 ACEDRN C=CCN(C(N)=O)[C@H](C)COC 656541669 409441197 /nfs/dbraw/zinc/44/11/97/409441197.db2.gz SEOAPRBSTYFHJA-SSDOTTSWSA-N 0 0 172.228 0.588 20 30 ACEDRN C=CCN(C(=O)NC)[C@@H](C)COC 656541079 409441238 /nfs/dbraw/zinc/44/12/38/409441238.db2.gz VWKIXDDVSDXCTG-QMMMGPOBSA-N 0 0 186.255 0.849 20 30 ACEDRN C=CCCNC(=O)NCCOC 656542295 409441513 /nfs/dbraw/zinc/44/15/13/409441513.db2.gz JPSDIFXVHUDUTF-UHFFFAOYSA-N 0 0 172.228 0.508 20 30 ACEDRN C=CCCNC(=O)N[C@H](C)COC 656542462 409441536 /nfs/dbraw/zinc/44/15/36/409441536.db2.gz LMDKZPVTVGDTIT-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCN(C(N)=O)[C@@H](C)COC 656541670 409441867 /nfs/dbraw/zinc/44/18/67/409441867.db2.gz SEOAPRBSTYFHJA-ZETCQYMHSA-N 0 0 172.228 0.588 20 30 ACEDRN C=CCN(C(=O)NC)[C@H](C)COC 656541078 409441693 /nfs/dbraw/zinc/44/16/93/409441693.db2.gz VWKIXDDVSDXCTG-MRVPVSSYSA-N 0 0 186.255 0.849 20 30 ACEDRN C=CCCNC(=O)NCCCOC 656541977 409441815 /nfs/dbraw/zinc/44/18/15/409441815.db2.gz BMHMBTQTSSZVFR-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN CC#CCN(C)Cc1cnnn1CC 656559468 409443317 /nfs/dbraw/zinc/44/33/17/409443317.db2.gz KYFKTXHECKFGCO-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN C=CC[N@H+]1CC2CC1(C(=O)[O-])C2 656759752 409449857 /nfs/dbraw/zinc/44/98/57/409449857.db2.gz KYOFDBOMXDOYIX-UHFFFAOYSA-N 0 0 167.208 0.721 20 30 ACEDRN C=CCCN1C(=O)N[C@H](COC)C1=O 656830818 409451844 /nfs/dbraw/zinc/45/18/44/409451844.db2.gz YKJHWWJPMMNNSV-SSDOTTSWSA-N 0 0 198.222 0.129 20 30 ACEDRN C=CCCN1C(=O)CN(CC)C1=O 656830780 409452032 /nfs/dbraw/zinc/45/20/32/409452032.db2.gz XOAJVSHILRLBBL-UHFFFAOYSA-N 0 0 182.223 0.847 20 30 ACEDRN C=CCCN1C(=O)N[C@@H](COC)C1=O 656830819 409452499 /nfs/dbraw/zinc/45/24/99/409452499.db2.gz YKJHWWJPMMNNSV-ZETCQYMHSA-N 0 0 198.222 0.129 20 30 ACEDRN C=CCCN1C(=O)N[C@@H](C2CC2)C1=O 656830598 409452847 /nfs/dbraw/zinc/45/28/47/409452847.db2.gz WLFKICZNTHQXCF-QMMMGPOBSA-N 0 0 194.234 0.893 20 30 ACEDRN C=CCCN1C(=O)[C@@H](C)N(C)C1=O 656830570 409452972 /nfs/dbraw/zinc/45/29/72/409452972.db2.gz VUENWRPVEFVORT-SSDOTTSWSA-N 0 0 182.223 0.845 20 30 ACEDRN C=CCCN1C(=O)N[C@H](C2CC2)C1=O 656830597 409453169 /nfs/dbraw/zinc/45/31/69/409453169.db2.gz WLFKICZNTHQXCF-MRVPVSSYSA-N 0 0 194.234 0.893 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)CC 657004528 409454210 /nfs/dbraw/zinc/45/42/10/409454210.db2.gz ZQSIFKCBYKDNFN-SFYZADRCSA-N 0 0 169.224 0.856 20 30 ACEDRN C=C[C@@H]1OCCC[C@H]1NC(C)=O 657002676 409454316 /nfs/dbraw/zinc/45/43/16/409454316.db2.gz LLPNJNIWHNZDFN-BDAKNGLRSA-N 0 0 169.224 0.856 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(C)=O 657002844 409454418 /nfs/dbraw/zinc/45/44/18/409454418.db2.gz PKVSIHQBRNNVPU-SFYZADRCSA-N 0 0 155.197 0.466 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1NC(=O)N(C)C 657004475 409454725 /nfs/dbraw/zinc/45/47/25/409454725.db2.gz YRWVOPYKDVNEDJ-SFYZADRCSA-N 0 0 184.239 0.601 20 30 ACEDRN C=CCCNS(=O)(=O)N(C)CC 657076871 409457523 /nfs/dbraw/zinc/45/75/23/409457523.db2.gz CVYOHDGAUNXMMI-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=CCCNS(=O)(=O)N1CCC1 657077641 409457671 /nfs/dbraw/zinc/45/76/71/409457671.db2.gz XHQKDVORXWCPKC-UHFFFAOYSA-N 0 0 190.268 0.103 20 30 ACEDRN C=CCCNC(=O)N(C)CCOC 657077267 409458036 /nfs/dbraw/zinc/45/80/36/409458036.db2.gz NPNBDLRKHSUITR-UHFFFAOYSA-N 0 0 186.255 0.850 20 30 ACEDRN C=CCCNS(=O)(=O)CCCF 657077341 409458117 /nfs/dbraw/zinc/45/81/17/409458117.db2.gz QXHQBTWPOGPLLO-UHFFFAOYSA-N 0 0 195.259 0.842 20 30 ACEDRN CC(=O)[C@@H](C)CCn1cnc(C#N)n1 657237071 409461065 /nfs/dbraw/zinc/46/10/65/409461065.db2.gz DRIOLIZCECAEPY-ZETCQYMHSA-N 0 0 192.222 0.765 20 30 ACEDRN CC(=O)[C@H](C)CCn1cnc(C#N)n1 657237070 409461433 /nfs/dbraw/zinc/46/14/33/409461433.db2.gz DRIOLIZCECAEPY-SSDOTTSWSA-N 0 0 192.222 0.765 20 30 ACEDRN C=C(C)Cn1nc(C)oc1=O 657277285 409463588 /nfs/dbraw/zinc/46/35/88/409463588.db2.gz LGBFCEKMCLNMGZ-UHFFFAOYSA-N 0 0 154.169 0.721 20 30 ACEDRN C=CCn1nc(C)oc1=O 657277314 409464362 /nfs/dbraw/zinc/46/43/62/409464362.db2.gz MEKOFGWRLNYTCD-UHFFFAOYSA-N 0 0 140.142 0.331 20 30 ACEDRN CC#CCCn1nc(C)oc1=O 657279305 409465364 /nfs/dbraw/zinc/46/53/64/409465364.db2.gz RMUWVGBNLMBCJR-UHFFFAOYSA-N 0 0 166.180 0.558 20 30 ACEDRN C=CCCn1nc(C)oc1=O 657278899 409465794 /nfs/dbraw/zinc/46/57/94/409465794.db2.gz LHKHAZXEPUYUJG-UHFFFAOYSA-N 0 0 154.169 0.721 20 30 ACEDRN C=CCCC(=O)Cn1nc(C)oc1=O 657279258 409465897 /nfs/dbraw/zinc/46/58/97/409465897.db2.gz RALIFSRCGQGRIZ-UHFFFAOYSA-N 0 0 196.206 0.680 20 30 ACEDRN C=CCNCc1nnn(C(C)(C)C)n1 657287206 409468250 /nfs/dbraw/zinc/46/82/50/409468250.db2.gz IIRPGBKPGXAUCH-UHFFFAOYSA-N 0 0 195.270 0.704 20 30 ACEDRN CC#CC[NH2+][C@H]1COC[C@H]1OC 657407855 409475726 /nfs/dbraw/zinc/47/57/26/409475726.db2.gz UYOJRJRAFIMSHR-DTWKUNHWSA-N 0 0 169.224 0.013 20 30 ACEDRN C=CC[NH2+][C@H]1COC[C@H]1OC 657408335 409476007 /nfs/dbraw/zinc/47/60/07/409476007.db2.gz IVFSVLMUQVMZLY-JGVFFNPUSA-N 0 0 157.213 0.176 20 30 ACEDRN C=C(CC)C[NH2+][C@@H]1COC[C@@H]1OC 657410558 409476083 /nfs/dbraw/zinc/47/60/83/409476083.db2.gz YJCQQYLXOPRUDI-ZJUUUORDSA-N 0 0 185.267 0.956 20 30 ACEDRN CCC#C[C@H](C)[NH2+][C@@H]1COC[C@@H]1OC 657410560 409476205 /nfs/dbraw/zinc/47/62/05/409476205.db2.gz YTQXAKCKPPINKQ-AXFHLTTASA-N 0 0 197.278 0.792 20 30 ACEDRN C=C(C)C[NH2+][C@H]1COC[C@H]1OC 657407846 409476360 /nfs/dbraw/zinc/47/63/60/409476360.db2.gz RKDAMYQZDBOQAE-DTWKUNHWSA-N 0 0 171.240 0.566 20 30 ACEDRN CCC#C[C@@H](C)[NH2+][C@@H]1COC[C@@H]1OC 657410562 409476493 /nfs/dbraw/zinc/47/64/93/409476493.db2.gz YTQXAKCKPPINKQ-MXWKQRLJSA-N 0 0 197.278 0.792 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1CCOC1 127614325 409477253 /nfs/dbraw/zinc/47/72/53/409477253.db2.gz UBZDRZRIPQHWOT-MRVPVSSYSA-N 0 0 184.239 0.603 20 30 ACEDRN C=CCC[NH2+]Cc1cnnn1CC 657583589 409482438 /nfs/dbraw/zinc/48/24/38/409482438.db2.gz OTXWYZAIQIFEFI-UHFFFAOYSA-N 0 0 180.255 0.964 20 30 ACEDRN N#CCC(=O)N[C@@H]1CCCCC[C@H]1O 130779350 409483912 /nfs/dbraw/zinc/48/39/12/409483912.db2.gz UYLLQKVYDUMNHN-RKDXNWHRSA-N 0 0 196.250 0.710 20 30 ACEDRN C=CCN(C)C(=O)[C@H]1CSCN1 131119346 409484376 /nfs/dbraw/zinc/48/43/76/409484376.db2.gz IKJYVRZFBATFGA-SSDOTTSWSA-N 0 0 186.280 0.293 20 30 ACEDRN C=CCN(C)C(=O)[C@@H]1CSCN1 131119199 409484647 /nfs/dbraw/zinc/48/46/47/409484647.db2.gz IKJYVRZFBATFGA-ZETCQYMHSA-N 0 0 186.280 0.293 20 30 ACEDRN C=C[C@H](CO)NCc1nc(C)c[nH]1 657792373 409495243 /nfs/dbraw/zinc/49/52/43/409495243.db2.gz AHBUBFKEYXMTOE-MRVPVSSYSA-N 0 0 181.239 0.355 20 30 ACEDRN C=C[C@H](CO)NCc1cc(C)n(C)n1 657791361 409496344 /nfs/dbraw/zinc/49/63/44/409496344.db2.gz VGNNSHVQKQOPCL-SECBINFHSA-N 0 0 195.266 0.365 20 30 ACEDRN C=C[C@H](CO)NCc1ccncc1F 657791366 409496367 /nfs/dbraw/zinc/49/63/67/409496367.db2.gz WNOOWPXISVWLPW-SECBINFHSA-N 0 0 196.225 0.857 20 30 ACEDRN C=CCCNS(C)(=O)=O 133596639 409498105 /nfs/dbraw/zinc/49/81/05/409498105.db2.gz SMBMFFUZJARZKN-UHFFFAOYSA-N 0 0 149.215 0.112 20 30 ACEDRN CC#CCNC(=O)c1c[nH]nc1C 160632198 409501981 /nfs/dbraw/zinc/50/19/81/409501981.db2.gz WPVJYMYQDIUBKB-UHFFFAOYSA-N 0 0 177.207 0.471 20 30 ACEDRN CC#CCNC(=O)CCCCO 168090612 409505038 /nfs/dbraw/zinc/50/50/38/409505038.db2.gz HFNBEXGLUTZLQT-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN C=CCOCCN1CCOCC1 196422685 409506799 /nfs/dbraw/zinc/50/67/99/409506799.db2.gz RXGIPPYARHEXSF-UHFFFAOYSA-N 0 0 171.240 0.521 20 30 ACEDRN C=CCCC(=O)N[C@H]1CCC[C@@H]1O 217033531 409513408 /nfs/dbraw/zinc/51/34/08/409513408.db2.gz QWINMAHHKCSPPS-IUCAKERBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=CCSc1n[nH]c(=O)n1CC 219809889 409516197 /nfs/dbraw/zinc/51/61/97/409516197.db2.gz XIRYRAKPWSMYFR-UHFFFAOYSA-N 0 0 185.252 0.869 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1ccn(C)n1 658334838 409517142 /nfs/dbraw/zinc/51/71/42/409517142.db2.gz VFDQIGCPOKHIGR-RKDXNWHRSA-N 0 0 195.266 0.618 20 30 ACEDRN C=C[C@H](CO)[NH2+][C@H](C)c1cn[nH]c1 658334927 409517179 /nfs/dbraw/zinc/51/71/79/409517179.db2.gz XVKKXQVOIHPJJZ-VXNVDRBHSA-N 0 0 181.239 0.607 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1ccncn1 658334025 409517500 /nfs/dbraw/zinc/51/75/00/409517500.db2.gz AWAPYBHAMWVHFJ-DTWKUNHWSA-N 0 0 193.250 0.674 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1ccncn1 658334026 409517700 /nfs/dbraw/zinc/51/77/00/409517700.db2.gz AWAPYBHAMWVHFJ-RKDXNWHRSA-N 0 0 193.250 0.674 20 30 ACEDRN C=C[C@H](CO)[NH2+][C@@H](C)c1cn[nH]c1 658334926 409518067 /nfs/dbraw/zinc/51/80/67/409518067.db2.gz XVKKXQVOIHPJJZ-IONNQARKSA-N 0 0 181.239 0.607 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1ccn(C)n1 658334837 409518329 /nfs/dbraw/zinc/51/83/29/409518329.db2.gz VFDQIGCPOKHIGR-DTWKUNHWSA-N 0 0 195.266 0.618 20 30 ACEDRN N#CCC1(CSCC(N)=O)CC1 300752089 409536440 /nfs/dbraw/zinc/53/64/40/409536440.db2.gz HLPCHSPOMXWYSC-UHFFFAOYSA-N 0 0 184.264 0.899 20 30 ACEDRN Cc1cc(NC(=O)[C@H](C)C#N)nn1C 300761545 409537358 /nfs/dbraw/zinc/53/73/58/409537358.db2.gz LJZXAPDLDDUOEY-ZCFIWIBFSA-N 0 0 192.222 0.827 20 30 ACEDRN C=CC[N@H+]1CC[C@H](OC)C[C@H]1C(=O)[O-] 659794675 409538606 /nfs/dbraw/zinc/53/86/06/409538606.db2.gz XTKOZACDCLASIE-IUCAKERBSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H]2C[C@H]2C1 659799968 409538805 /nfs/dbraw/zinc/53/88/05/409538805.db2.gz LLMKTXXYCYGIKG-XHNCKOQMSA-N 0 0 181.235 0.967 20 30 ACEDRN C=CC[N@H+]1CC[C@H](OC)C[C@@H]1C(=O)[O-] 659794674 409539329 /nfs/dbraw/zinc/53/93/29/409539329.db2.gz XTKOZACDCLASIE-DTWKUNHWSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](OC)C[C@H]1C(=O)[O-] 659794673 409539952 /nfs/dbraw/zinc/53/99/52/409539952.db2.gz XTKOZACDCLASIE-BDAKNGLRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=CC[N@H+]1CC[C@@H](OC)C[C@@H]1C(=O)[O-] 659794676 409540057 /nfs/dbraw/zinc/54/00/57/409540057.db2.gz XTKOZACDCLASIE-RKDXNWHRSA-N 0 0 199.250 0.736 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H]2C[C@@H]2C1 659799967 409540451 /nfs/dbraw/zinc/54/04/51/409540451.db2.gz LLMKTXXYCYGIKG-IWSPIJDZSA-N 0 0 181.235 0.967 20 30 ACEDRN C=CC[N@@H+](C)[C@H]1C[C@@H](C(=O)[O-])C1 659804395 409542674 /nfs/dbraw/zinc/54/26/74/409542674.db2.gz YPNZUUKEZFVXBD-OCAPTIKFSA-N 0 0 169.224 0.967 20 30 ACEDRN C=CCN1C(=O)[C@H]2CSCN2C1=O 306260561 409550941 /nfs/dbraw/zinc/55/09/41/409550941.db2.gz KITOPHGECNOEAF-ZCFIWIBFSA-N 0 0 198.247 0.510 20 30 ACEDRN CC#CCN(C)Cc1ncccn1 306279780 409551815 /nfs/dbraw/zinc/55/18/15/409551815.db2.gz SUABWGLSQPJVJL-UHFFFAOYSA-N 0 0 175.235 0.932 20 30 ACEDRN CC#CCNC(=O)C[C@H]1CCCO1 306386294 409563703 /nfs/dbraw/zinc/56/37/03/409563703.db2.gz SCXXMFNPZACYHA-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN CC(C)(O)CCN1CC(C)(C#N)C1 306426137 409567720 /nfs/dbraw/zinc/56/77/20/409567720.db2.gz KAOZNFKGJDFPNG-UHFFFAOYSA-N 0 0 182.267 0.993 20 30 ACEDRN C=C(CNC(=O)CC)CNC(=O)CC 660129705 409583753 /nfs/dbraw/zinc/58/37/53/409583753.db2.gz STFBHFLONSYHJZ-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN COCC#CCN(C)Cc1ncc[nH]1 660143559 409586217 /nfs/dbraw/zinc/58/62/17/409586217.db2.gz WZKBYYKAVSNAKU-UHFFFAOYSA-N 0 0 193.250 0.491 20 30 ACEDRN C=CC(C)(C)CNc1nnnn1C 306748363 409587558 /nfs/dbraw/zinc/58/75/58/409587558.db2.gz JPHROOSSVBBJSC-UHFFFAOYSA-N 0 0 181.243 0.834 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1(O)CCC1 306755673 409587662 /nfs/dbraw/zinc/58/76/62/409587662.db2.gz LILATSUICUJCRY-SSDOTTSWSA-N 0 0 182.223 0.320 20 30 ACEDRN C=CCNC(=O)N(C)Cc1c[nH]cn1 660206081 409587890 /nfs/dbraw/zinc/58/78/90/409587890.db2.gz NZXQGJNWSXENEG-UHFFFAOYSA-N 0 0 194.238 0.737 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC1CCCC1 660208527 409588260 /nfs/dbraw/zinc/58/82/60/409588260.db2.gz NQJNJWOMSSCGQQ-MRVPVSSYSA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCNC(=O)N[C@@H]1C[C@]1(C)OC 660205334 409588463 /nfs/dbraw/zinc/58/84/63/409588463.db2.gz AQDXECLXNBOSMN-APPZFPTMSA-N 0 0 184.239 0.649 20 30 ACEDRN C=CCNC(=O)NCCOCCF 660205926 409589777 /nfs/dbraw/zinc/58/97/77/409589777.db2.gz LQCYHLCRTOBCHW-UHFFFAOYSA-N 0 0 190.218 0.458 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@H](C)C1CC1 660255093 409592343 /nfs/dbraw/zinc/59/23/43/409592343.db2.gz RYGUWYDNIXBKRP-VXNVDRBHSA-N 0 0 198.266 0.631 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@@H](C)C1CC1 660255091 409592942 /nfs/dbraw/zinc/59/29/42/409592942.db2.gz RYGUWYDNIXBKRP-IONNQARKSA-N 0 0 198.266 0.631 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC[C@H]1C[C@@H]1C 660343766 409595254 /nfs/dbraw/zinc/59/52/54/409595254.db2.gz OUMIQADVNWIXIM-DJLDLDEBSA-N 0 0 198.266 0.489 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@@H]1CC1(C)C 660373234 409596085 /nfs/dbraw/zinc/59/60/85/409596085.db2.gz LSWOQBAHUZWWHJ-HTQZYQBOSA-N 0 0 198.266 0.631 20 30 ACEDRN C=CCCNC(=O)NCCOCC 660384916 409596242 /nfs/dbraw/zinc/59/62/42/409596242.db2.gz VERAGKWBCDCQGG-UHFFFAOYSA-N 0 0 186.255 0.898 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC[C@@H]1C[C@@H]1C 660343769 409596555 /nfs/dbraw/zinc/59/65/55/409596555.db2.gz OUMIQADVNWIXIM-XHNCKOQMSA-N 0 0 198.266 0.489 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@H]1CC1(C)C 660373235 409597681 /nfs/dbraw/zinc/59/76/81/409597681.db2.gz LSWOQBAHUZWWHJ-SFYZADRCSA-N 0 0 198.266 0.631 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC1CCC1 660333749 409597719 /nfs/dbraw/zinc/59/77/19/409597719.db2.gz PTCWYHFSGDHJGW-SECBINFHSA-N 0 0 198.266 0.633 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC[C@@H]1C[C@H]1C 660343767 409597955 /nfs/dbraw/zinc/59/79/55/409597955.db2.gz OUMIQADVNWIXIM-HRDYMLBCSA-N 0 0 198.266 0.489 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC[C@H]1C[C@H]1C 660343768 409598060 /nfs/dbraw/zinc/59/80/60/409598060.db2.gz OUMIQADVNWIXIM-IWSPIJDZSA-N 0 0 198.266 0.489 20 30 ACEDRN CC#CCN(C)C(=O)N(C)C 306847355 409598271 /nfs/dbraw/zinc/59/82/71/409598271.db2.gz LDSFWJPDGJABBV-UHFFFAOYSA-N 0 0 154.213 0.623 20 30 ACEDRN C=CCn1cccc1C(N)=O 307005669 409607747 /nfs/dbraw/zinc/60/77/47/409607747.db2.gz DSIBOPUWWFURRW-UHFFFAOYSA-N 0 0 150.181 0.773 20 30 ACEDRN CC#CCN(C)Cc1cn(C)nn1 307044882 409610097 /nfs/dbraw/zinc/61/00/97/409610097.db2.gz UOHTYMSZBBWKEG-UHFFFAOYSA-N 0 0 178.239 0.270 20 30 ACEDRN C=CC[C@@H](C)NC(=O)N[C@H](C=C)CO 660681766 409612277 /nfs/dbraw/zinc/61/22/77/409612277.db2.gz VVOBRBVDKFRJAX-RKDXNWHRSA-N 0 0 198.266 0.797 20 30 ACEDRN C=CC[C@H](C)NC(=O)N[C@H](C=C)CO 660681765 409612541 /nfs/dbraw/zinc/61/25/41/409612541.db2.gz VVOBRBVDKFRJAX-DTWKUNHWSA-N 0 0 198.266 0.797 20 30 ACEDRN CC#CCN(C)Cc1cn(C)cn1 660648315 409612889 /nfs/dbraw/zinc/61/28/89/409612889.db2.gz XMWIKKKLHFFRAX-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C=C[C@@H]1CCCCN1C(=O)[C@H](C)O 307066711 409613055 /nfs/dbraw/zinc/61/30/55/409613055.db2.gz RVVWSZJSKZMMCP-DTWKUNHWSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H]1CCCCN1C(=O)[C@H](C)O 307066712 409614223 /nfs/dbraw/zinc/61/42/23/409614223.db2.gz RVVWSZJSKZMMCP-IUCAKERBSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCC1CC1 660768339 409616882 /nfs/dbraw/zinc/61/68/82/409616882.db2.gz SCMFSNYTKKWBHL-SECBINFHSA-N 0 0 198.266 0.633 20 30 ACEDRN C=CCN1CC(S(=O)(=O)CC)C1 660732523 409617323 /nfs/dbraw/zinc/61/73/23/409617323.db2.gz UTQWCLCCXXUUNU-UHFFFAOYSA-N 0 0 189.280 0.291 20 30 ACEDRN C=C(C)CCNS(C)(=O)=O 307135904 409619633 /nfs/dbraw/zinc/61/96/33/409619633.db2.gz SECIMAPXYRNMAV-UHFFFAOYSA-N 0 0 163.242 0.502 20 30 ACEDRN C=CCCNC(=O)NCc1cc[nH]n1 660828138 409619883 /nfs/dbraw/zinc/61/98/83/409619883.db2.gz ABONZYWHFFWQSW-UHFFFAOYSA-N 0 0 194.238 0.785 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H](C=C)CO 660881462 409620139 /nfs/dbraw/zinc/62/01/39/409620139.db2.gz LZVZLIVTNXCZOS-JGVFFNPUSA-N 0 0 184.239 0.407 20 30 ACEDRN C=C[C@@H](C)NC(=O)NC[C@H](C)OC 660882035 409620362 /nfs/dbraw/zinc/62/03/62/409620362.db2.gz SUDYRNRKQYGYSH-SFYZADRCSA-N 0 0 186.255 0.895 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC1(C)CC1 660796553 409620437 /nfs/dbraw/zinc/62/04/37/409620437.db2.gz NYYPXUMZDZDPIQ-MRVPVSSYSA-N 0 0 198.266 0.633 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC(F)F 660782778 409620574 /nfs/dbraw/zinc/62/05/74/409620574.db2.gz HWYPPUUXRSVYTN-RXMQYKEDSA-N 0 0 194.181 0.098 20 30 ACEDRN C=C[C@@H](C)NC(=O)NC[C@@H](C)OC 660882033 409620659 /nfs/dbraw/zinc/62/06/59/409620659.db2.gz SUDYRNRKQYGYSH-HTQZYQBOSA-N 0 0 186.255 0.895 20 30 ACEDRN C=C[C@@H](C)NC(=O)N[C@H](C=C)CO 660881460 409621194 /nfs/dbraw/zinc/62/11/94/409621194.db2.gz LZVZLIVTNXCZOS-HTQZYQBOSA-N 0 0 184.239 0.407 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC1CC=CC1 660895043 409621467 /nfs/dbraw/zinc/62/14/67/409621467.db2.gz LCDCXEVDSWIQCX-MRVPVSSYSA-N 0 0 196.250 0.551 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC1CC(C)C1 660881642 409621790 /nfs/dbraw/zinc/62/17/90/409621790.db2.gz HVRTYTSYPHFUNZ-QJAFJHJLSA-N 0 0 198.266 0.631 20 30 ACEDRN C=C[C@H](C)NC(=O)NC[C@@H](C)OC 660882034 409622062 /nfs/dbraw/zinc/62/20/62/409622062.db2.gz SUDYRNRKQYGYSH-JGVFFNPUSA-N 0 0 186.255 0.895 20 30 ACEDRN C=C[C@H](C)NC(=O)NC[C@H](C)OC 660882036 409622639 /nfs/dbraw/zinc/62/26/39/409622639.db2.gz SUDYRNRKQYGYSH-YUMQZZPRSA-N 0 0 186.255 0.895 20 30 ACEDRN C=CCC[N@@H+](C)Cc1n[n-]c(=O)o1 660844541 409622822 /nfs/dbraw/zinc/62/28/22/409622822.db2.gz ORJGPVQBSXPDRV-UHFFFAOYSA-N 0 0 183.211 0.783 20 30 ACEDRN C=C(C)CNC(=O)NC[C@H](C)OC 661047621 409626486 /nfs/dbraw/zinc/62/64/86/409626486.db2.gz PDUNHCKREOSCJK-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN CC#CCNC(=O)NC[C@@H]1CCCO1 660964179 409623624 /nfs/dbraw/zinc/62/36/24/409623624.db2.gz JLAMHNREIHPRCW-VIFPVBQESA-N 0 0 196.250 0.488 20 30 ACEDRN CC#CCNC(=O)NC[C@H](C)OC 660964057 409626752 /nfs/dbraw/zinc/62/67/52/409626752.db2.gz HKMUULPDYFVYFS-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN CC#CCNC(=O)NC[C@@H](C)OC 660964056 409624210 /nfs/dbraw/zinc/62/42/10/409624210.db2.gz HKMUULPDYFVYFS-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC(=C)C 661044792 409624386 /nfs/dbraw/zinc/62/43/86/409624386.db2.gz JERZWVKJOFNWPD-MRVPVSSYSA-N 0 0 184.239 0.409 20 30 ACEDRN C=CCCNC(=O)NCC#CC 660964567 409624888 /nfs/dbraw/zinc/62/48/88/409624888.db2.gz QASPZDFBUKPWQO-UHFFFAOYSA-N 0 0 166.224 0.885 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1C[C@]1(C)OC 660964807 409625187 /nfs/dbraw/zinc/62/51/87/409625187.db2.gz SCERWKJZFSTHRJ-SCZZXKLOSA-N 0 0 196.250 0.486 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCCF 660927777 409626183 /nfs/dbraw/zinc/62/61/83/409626183.db2.gz FHFXXIIKCASMHN-SSDOTTSWSA-N 0 0 190.218 0.192 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC=C(C)C 661063297 409626676 /nfs/dbraw/zinc/62/66/76/409626676.db2.gz OXBNTOKKTAYLMT-SECBINFHSA-N 0 0 198.266 0.799 20 30 ACEDRN C=C(C)CNC(=O)NC[C@@H](C)OC 661047620 409626722 /nfs/dbraw/zinc/62/67/22/409626722.db2.gz PDUNHCKREOSCJK-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCCCNC(=O)N[C@H](C=C)CO 661090689 409629412 /nfs/dbraw/zinc/62/94/12/409629412.db2.gz GSYAIKCJVPHVQD-SECBINFHSA-N 0 0 198.266 0.799 20 30 ACEDRN COCC#CCN1CCO[C@@H](C)C1 307252521 409629896 /nfs/dbraw/zinc/62/98/96/409629896.db2.gz SJQXEAKMSSCRPF-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN COCC#CCN(C)Cc1c[nH]cn1 661088483 409631352 /nfs/dbraw/zinc/63/13/52/409631352.db2.gz JKFYEMWJOFJTBK-UHFFFAOYSA-N 0 0 193.250 0.491 20 30 ACEDRN C=CCCNC(=O)NCCF 661122255 409632809 /nfs/dbraw/zinc/63/28/09/409632809.db2.gz UPBCMYYFNNXLEN-UHFFFAOYSA-N 0 0 160.192 0.831 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@@H]1C[C@H]1CC 661121288 409634699 /nfs/dbraw/zinc/63/46/99/409634699.db2.gz CMENZJDSIIWKOQ-IWSPIJDZSA-N 0 0 198.266 0.631 20 30 ACEDRN COC1CN(C(=O)C2(C#N)CCC2)C1 307336798 409635017 /nfs/dbraw/zinc/63/50/17/409635017.db2.gz SMXNVDGVOCMPEN-UHFFFAOYSA-N 0 0 194.234 0.537 20 30 ACEDRN C=CCOn1nnc2cccnc21 307316620 409635454 /nfs/dbraw/zinc/63/54/54/409635454.db2.gz NRQWMGKFEXYYOE-UHFFFAOYSA-N 0 0 176.179 0.441 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCC(=C)CC 661291249 409636090 /nfs/dbraw/zinc/63/60/90/409636090.db2.gz ZVGFSPGCZXVVCS-SECBINFHSA-N 0 0 198.266 0.799 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@H](C)CF 661185213 409636224 /nfs/dbraw/zinc/63/62/24/409636224.db2.gz BSCKGOWVPJJJKR-RNFRBKRXSA-N 0 0 190.218 0.191 20 30 ACEDRN N#Cc1nccc(NCCCO)n1 307309554 409636391 /nfs/dbraw/zinc/63/63/91/409636391.db2.gz XNQPHXKKHZQCCQ-UHFFFAOYSA-N 0 0 178.195 0.143 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCC(=C)C 661264939 409636953 /nfs/dbraw/zinc/63/69/53/409636953.db2.gz XGGHOOZKOKAJKT-SECBINFHSA-N 0 0 198.266 0.799 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC/C=C/CC 661262700 409637017 /nfs/dbraw/zinc/63/70/17/409637017.db2.gz UFIQVRQBBVADDD-VUHVRTRXSA-N 0 0 198.266 0.799 20 30 ACEDRN C=C[C@H](CO)NC(=O)NC/C=C\CC 661262699 409637511 /nfs/dbraw/zinc/63/75/11/409637511.db2.gz UFIQVRQBBVADDD-SSJHQANKSA-N 0 0 198.266 0.799 20 30 ACEDRN C=C[C@H](CO)NC(=O)N[C@@H](C)CF 661185212 409638871 /nfs/dbraw/zinc/63/88/71/409638871.db2.gz BSCKGOWVPJJJKR-NKWVEPMBSA-N 0 0 190.218 0.191 20 30 ACEDRN C=CCCNC(=O)N1CCO[C@H]2C[C@H]21 661569349 409645148 /nfs/dbraw/zinc/64/51/48/409645148.db2.gz MKFVIJCNUUKCRH-BDAKNGLRSA-N 0 0 196.250 0.745 20 30 ACEDRN C=CCCNC(=O)N[C@H](CC)CO 661570200 409644785 /nfs/dbraw/zinc/64/47/85/409644785.db2.gz JXPATUUFZNZNJI-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNC(=O)NC[C@H](C)OC 661565075 409645228 /nfs/dbraw/zinc/64/52/28/409645228.db2.gz IKRMXNHIAWSPQU-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCCNC(=O)N1CCO[C@H](C)C1 661569447 409645321 /nfs/dbraw/zinc/64/53/21/409645321.db2.gz PFHACCCOXPVYPM-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C=C[C@@H](C(=O)[O-])[N@H+]1CC=CCC1 307437560 409645638 /nfs/dbraw/zinc/64/56/38/409645638.db2.gz SGUKMKSDLLXXQF-QMMMGPOBSA-N 0 0 167.208 0.888 20 30 ACEDRN C=CCN(C)C(=O)NC[C@@H]1CCCO1 661528714 409645665 /nfs/dbraw/zinc/64/56/65/409645665.db2.gz GCEFFKCERFTPMK-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCNC(=O)N1CCO[C@@H]2C[C@@H]21 661569350 409645738 /nfs/dbraw/zinc/64/57/38/409645738.db2.gz MKFVIJCNUUKCRH-DTWKUNHWSA-N 0 0 196.250 0.745 20 30 ACEDRN C=CCCNC(=O)N1CCCOCC1 661569283 409646038 /nfs/dbraw/zinc/64/60/38/409646038.db2.gz KSOXWOHILXGHSM-UHFFFAOYSA-N 0 0 198.266 0.994 20 30 ACEDRN C=C[C@H](C(=O)[O-])[N@H+]1CC=CCC1 307437555 409646173 /nfs/dbraw/zinc/64/61/73/409646173.db2.gz SGUKMKSDLLXXQF-MRVPVSSYSA-N 0 0 167.208 0.888 20 30 ACEDRN C=CCCNC(=O)N1CCOC[C@@H]1C 661564669 409646203 /nfs/dbraw/zinc/64/62/03/409646203.db2.gz CSYQKRKGFGHANH-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCNC(=O)N[C@@H](CC)CO 661569258 409646349 /nfs/dbraw/zinc/64/63/49/409646349.db2.gz JXPATUUFZNZNJI-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNC(=O)N1CCC1 661569362 409646401 /nfs/dbraw/zinc/64/64/01/409646401.db2.gz MWAQNFDROYUCKP-UHFFFAOYSA-N 0 0 154.213 0.978 20 30 ACEDRN C=CCCNC(=O)NC[C@@H](C)OC 661565073 409646663 /nfs/dbraw/zinc/64/66/63/409646663.db2.gz IKRMXNHIAWSPQU-MRVPVSSYSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCCNC(=O)N[C@H](C=C)CO 661565319 409647037 /nfs/dbraw/zinc/64/70/37/409647037.db2.gz LIZRGMLMLSUURP-MRVPVSSYSA-N 0 0 184.239 0.409 20 30 ACEDRN C=CCCNC(=O)N1CCOC[C@H]1C 661568955 409647654 /nfs/dbraw/zinc/64/76/54/409647654.db2.gz CSYQKRKGFGHANH-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN C=CCCNC(=O)N1CCO[C@@H](C)C1 661569448 409647643 /nfs/dbraw/zinc/64/76/43/409647643.db2.gz PFHACCCOXPVYPM-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN CC#CCN(C)Cc1nccc(N)n1 307460439 409649289 /nfs/dbraw/zinc/64/92/89/409649289.db2.gz FJSXCIIHDJLMER-UHFFFAOYSA-N 0 0 190.250 0.514 20 30 ACEDRN C=CCN(C)C(=O)NC[C@H](C)OC 661684559 409650217 /nfs/dbraw/zinc/65/02/17/409650217.db2.gz MHCWXEGSJSVSHW-QMMMGPOBSA-N 0 0 186.255 0.849 20 30 ACEDRN C=C(C)C[NH2+]C1(C(N)=O)CCOCC1 661595086 409651270 /nfs/dbraw/zinc/65/12/70/409651270.db2.gz WPJCVCLUMJJSBA-UHFFFAOYSA-N 0 0 198.266 0.187 20 30 ACEDRN C=CCN(C)C(=O)NC[C@@H](C)OC 661712001 409658453 /nfs/dbraw/zinc/65/84/53/409658453.db2.gz MHCWXEGSJSVSHW-MRVPVSSYSA-N 0 0 186.255 0.849 20 30 ACEDRN NC(=O)NCC#Cc1ccccc1 307611510 409659469 /nfs/dbraw/zinc/65/94/69/409659469.db2.gz IXNXMPBXYXCPOQ-UHFFFAOYSA-N 0 0 174.203 0.706 20 30 ACEDRN CC#CCCN(C)Cc1cn(C)nn1 661745124 409659537 /nfs/dbraw/zinc/65/95/37/409659537.db2.gz PULPLCWDVKYWQM-UHFFFAOYSA-N 0 0 192.266 0.660 20 30 ACEDRN CC#CCN(C)Cc1ccn(C)n1 307630212 409661319 /nfs/dbraw/zinc/66/13/19/409661319.db2.gz NRKUQDCMACDWKI-UHFFFAOYSA-N 0 0 177.251 0.875 20 30 ACEDRN C=C(CC)CNc1nnnn1C 307635504 409662070 /nfs/dbraw/zinc/66/20/70/409662070.db2.gz RVFQORKPQFUSGJ-UHFFFAOYSA-N 0 0 167.216 0.588 20 30 ACEDRN C=CCNC(=O)N[C@@H](C)CF 307636898 409662563 /nfs/dbraw/zinc/66/25/63/409662563.db2.gz VFAFDSCAIVEUAD-LURJTMIESA-N 0 0 160.192 0.830 20 30 ACEDRN C=CCNC(=O)[C@@H](O)C(C)C 307634989 409662746 /nfs/dbraw/zinc/66/27/46/409662746.db2.gz QVUFGXZAVWENTN-ZETCQYMHSA-N 0 0 157.213 0.306 20 30 ACEDRN COCC#CC[N@@H+]1CCC[C@@H]1[C@@H](C)O 661767365 409664061 /nfs/dbraw/zinc/66/40/61/409664061.db2.gz LGKWSZAURHOAEL-GHMZBOCLSA-N 0 0 197.278 0.481 20 30 ACEDRN COCC#CC[N@@H+]1CCC[C@@H]1[C@H](C)O 661767366 409664348 /nfs/dbraw/zinc/66/43/48/409664348.db2.gz LGKWSZAURHOAEL-WDEREUQCSA-N 0 0 197.278 0.481 20 30 ACEDRN C=CCNC(=O)N1CCO[C@@H]2C[C@@H]21 307678603 409664819 /nfs/dbraw/zinc/66/48/19/409664819.db2.gz LAAPJIWZEHBSKH-JGVFFNPUSA-N 0 0 182.223 0.355 20 30 ACEDRN C=CCNC(=O)N1CCO[C@H]2C[C@H]21 307678604 409666188 /nfs/dbraw/zinc/66/61/88/409666188.db2.gz LAAPJIWZEHBSKH-SFYZADRCSA-N 0 0 182.223 0.355 20 30 ACEDRN CC#CCNC(=O)[C@@H](O)C(C)C 307750880 409669725 /nfs/dbraw/zinc/66/97/25/409669725.db2.gz LOZQKHNIBOURGT-QMMMGPOBSA-N 0 0 169.224 0.143 20 30 ACEDRN C=CCN(C)C(=O)[C@@H](O)C(C)C 307972323 409678300 /nfs/dbraw/zinc/67/83/00/409678300.db2.gz YVIOVCCDURIPDC-QMMMGPOBSA-N 0 0 171.240 0.648 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](O)C(C)C 308107149 409683235 /nfs/dbraw/zinc/68/32/35/409683235.db2.gz IMERCTOYPOIUCB-YUMQZZPRSA-N 0 0 171.240 0.694 20 30 ACEDRN C=CCC(C)(C)C(=O)NCCO 308086543 409683364 /nfs/dbraw/zinc/68/33/64/409683364.db2.gz OQPXGILWMPIPLI-UHFFFAOYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](O)C(C)C 308107143 409683728 /nfs/dbraw/zinc/68/37/28/409683728.db2.gz IMERCTOYPOIUCB-SFYZADRCSA-N 0 0 171.240 0.694 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](O)C(C)C 308097876 409684468 /nfs/dbraw/zinc/68/44/68/409684468.db2.gz DZTJGGOEUSEYOH-QMMMGPOBSA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCCCS(=O)(=O)NCCF 308095975 409684757 /nfs/dbraw/zinc/68/47/57/409684757.db2.gz YPTWCVVBQOILGV-UHFFFAOYSA-N 0 0 195.259 0.842 20 30 ACEDRN C=CCNC(=O)NCCOCC 308147238 409687779 /nfs/dbraw/zinc/68/77/79/409687779.db2.gz KUFAJQIBXXWEII-UHFFFAOYSA-N 0 0 172.228 0.508 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1C[C@]1(C)OC 662088141 409689322 /nfs/dbraw/zinc/68/93/22/409689322.db2.gz XSGIWFLNZCKTSU-SCZZXKLOSA-N 0 0 198.266 0.991 20 30 ACEDRN C=CC[N@@H+](C)C[C@@H]1CCC(=O)N1 308150406 409689035 /nfs/dbraw/zinc/68/90/35/409689035.db2.gz MNBVOMLHZIPVJX-QMMMGPOBSA-N 0 0 168.240 0.383 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1noc(C)n1 662168505 409698354 /nfs/dbraw/zinc/69/83/54/409698354.db2.gz JFDRJEVLCBVFET-HTRCEHHLSA-N 0 0 197.238 0.576 20 30 ACEDRN C=C[C@H](CO)NCc1noc(C)n1 662165764 409693401 /nfs/dbraw/zinc/69/34/01/409693401.db2.gz OAEYGWVZGQMTJO-SSDOTTSWSA-N 0 0 183.211 0.015 20 30 ACEDRN C=C[C@H](CO)NCc1c(C)noc1C 662165263 409693562 /nfs/dbraw/zinc/69/35/62/409693562.db2.gz BXCMVSFBCXGLBD-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C(CC)C[N@@H+]1CCC[C@@H]1C(N)=O 308170354 409693711 /nfs/dbraw/zinc/69/37/11/409693711.db2.gz CFPZCBPHNHYQNP-SECBINFHSA-N 0 0 182.267 0.902 20 30 ACEDRN C=C[C@H](CO)NCc1ccon1 662165359 409693715 /nfs/dbraw/zinc/69/37/15/409693715.db2.gz DBFZIPWVQSNPCM-SSDOTTSWSA-N 0 0 168.196 0.311 20 30 ACEDRN C=C[C@H](CO)NCc1nc(C)no1 662165732 409693863 /nfs/dbraw/zinc/69/38/63/409693863.db2.gz NIZHUGGLXKMIQK-SSDOTTSWSA-N 0 0 183.211 0.015 20 30 ACEDRN C=C[C@H](CO)NCc1ncc(CC)o1 662166924 409694132 /nfs/dbraw/zinc/69/41/32/409694132.db2.gz LUSNFWGAJHATFL-MRVPVSSYSA-N 0 0 196.250 0.874 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1nc(C)no1 662165431 409694348 /nfs/dbraw/zinc/69/43/48/409694348.db2.gz GPPGRQOPRUNSBY-POYBYMJQSA-N 0 0 197.238 0.576 20 30 ACEDRN C=C[C@H](CO)NCC(F)(F)F 662165562 409694813 /nfs/dbraw/zinc/69/48/13/409694813.db2.gz JEABYKHNIFRDDJ-RXMQYKEDSA-N 0 0 169.146 0.685 20 30 ACEDRN C=C[C@H](CO)NCc1cc(C)no1 662165722 409694488 /nfs/dbraw/zinc/69/44/88/409694488.db2.gz NDTVKQKSKCHREX-MRVPVSSYSA-N 0 0 182.223 0.620 20 30 ACEDRN C=C[C@H](CO)NCC(F)F 662166104 409694514 /nfs/dbraw/zinc/69/45/14/409694514.db2.gz ZSRXYAANMZOEIE-RXMQYKEDSA-N 0 0 151.156 0.388 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1nc(C)no1 662165426 409694790 /nfs/dbraw/zinc/69/47/90/409694790.db2.gz GPPGRQOPRUNSBY-HTRCEHHLSA-N 0 0 197.238 0.576 20 30 ACEDRN C=C[C@H](CO)NCc1noc(CC)n1 662165693 409694951 /nfs/dbraw/zinc/69/49/51/409694951.db2.gz MQXLBPNRIONTDB-SSDOTTSWSA-N 0 0 197.238 0.269 20 30 ACEDRN C=C[C@H](CO)NCc1cc(C)on1 662165235 409695147 /nfs/dbraw/zinc/69/51/47/409695147.db2.gz AVULXPPGKIRKEX-MRVPVSSYSA-N 0 0 182.223 0.620 20 30 ACEDRN C=C[C@H](CO)NCc1nc(CC)no1 662163507 409695396 /nfs/dbraw/zinc/69/53/96/409695396.db2.gz DKEBNFRCYAYBJX-SSDOTTSWSA-N 0 0 197.238 0.269 20 30 ACEDRN C=C[C@H](CO)NCc1ncc(C)o1 662166004 409695520 /nfs/dbraw/zinc/69/55/20/409695520.db2.gz XROTUFBKTXFEBB-MRVPVSSYSA-N 0 0 182.223 0.620 20 30 ACEDRN C=C[C@H](CO)NCc1nnc(CC)[nH]1 662168391 409696505 /nfs/dbraw/zinc/69/65/05/409696505.db2.gz DKLJIOGAALBRHU-SSDOTTSWSA-N 0 0 196.254 0.004 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1csnn1 662168577 409696944 /nfs/dbraw/zinc/69/69/44/409696944.db2.gz LOZWCHONLRRIEE-RNFRBKRXSA-N 0 0 199.279 0.736 20 30 ACEDRN C=CCNC(=O)CCn1cccn1 308199065 409697358 /nfs/dbraw/zinc/69/73/58/409697358.db2.gz ORRDKMXUWBEPFI-UHFFFAOYSA-N 0 0 179.223 0.575 20 30 ACEDRN C=C[C@H](CO)NCc1oc(C)nc1C 662168517 409697420 /nfs/dbraw/zinc/69/74/20/409697420.db2.gz JTAQDABRQFOZQB-SECBINFHSA-N 0 0 196.250 0.928 20 30 ACEDRN C=C[C@H](CO)NCc1conc1CC 662168815 409697739 /nfs/dbraw/zinc/69/77/39/409697739.db2.gz WCDOOMRRRKPSOT-SECBINFHSA-N 0 0 196.250 0.874 20 30 ACEDRN C=C[C@H](CO)NCc1ccno1 662168073 409697789 /nfs/dbraw/zinc/69/77/89/409697789.db2.gz XOJJOEPVQFCDKQ-SSDOTTSWSA-N 0 0 168.196 0.311 20 30 ACEDRN C=C[C@H](CO)NCc1snnc1C 662168666 409698002 /nfs/dbraw/zinc/69/80/02/409698002.db2.gz PSOWPKSGILTBIM-SSDOTTSWSA-N 0 0 199.279 0.483 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1noc(C)n1 662168506 409698145 /nfs/dbraw/zinc/69/81/45/409698145.db2.gz JFDRJEVLCBVFET-POYBYMJQSA-N 0 0 197.238 0.576 20 30 ACEDRN C=C[C@H](CO)NCc1ncc(C)cn1 662168619 409698217 /nfs/dbraw/zinc/69/82/17/409698217.db2.gz NIKHOSXJKOTYEB-SECBINFHSA-N 0 0 193.250 0.422 20 30 ACEDRN C=C[C@H](CO)NCc1cc(OC)no1 662168321 409698371 /nfs/dbraw/zinc/69/83/71/409698371.db2.gz BCRMYSCRCJRZSL-SSDOTTSWSA-N 0 0 198.222 0.320 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1csnn1 662168576 409698478 /nfs/dbraw/zinc/69/84/78/409698478.db2.gz LOZWCHONLRRIEE-NKWVEPMBSA-N 0 0 199.279 0.736 20 30 ACEDRN C=C[C@H](CO)[NH2+]CCn1ccnc1 662168904 409698827 /nfs/dbraw/zinc/69/88/27/409698827.db2.gz YQNKJYHCNINCQO-SECBINFHSA-N 0 0 181.239 0.020 20 30 ACEDRN C=C[C@H](CO)NCc1nnc(C)s1 662168372 409699024 /nfs/dbraw/zinc/69/90/24/409699024.db2.gz CYXGHGBJADFWMC-SSDOTTSWSA-N 0 0 199.279 0.483 20 30 ACEDRN C=C[C@H](CO)NCc1cnns1 662168305 409699245 /nfs/dbraw/zinc/69/92/45/409699245.db2.gz ATLJYPLMFGKOPT-ZCFIWIBFSA-N 0 0 185.252 0.175 20 30 ACEDRN C=C[C@H](CO)NCc1ncccn1 662168543 409699532 /nfs/dbraw/zinc/69/95/32/409699532.db2.gz KNPDJMPLTRANJR-MRVPVSSYSA-N 0 0 179.223 0.113 20 30 ACEDRN C=CCCC(=O)N[C@@H]1CCC[C@H]1O 308226514 409700092 /nfs/dbraw/zinc/70/00/92/409700092.db2.gz QWINMAHHKCSPPS-RKDXNWHRSA-N 0 0 183.251 0.982 20 30 ACEDRN CC#CCC[N@@H+](CCC)CC(N)=O 308215694 409701384 /nfs/dbraw/zinc/70/13/84/409701384.db2.gz JFDHRXKXPYPZLB-UHFFFAOYSA-N 0 0 182.267 0.597 20 30 ACEDRN C=CCOCC(=O)N(C)C[C@@H](C)O 308271590 409703813 /nfs/dbraw/zinc/70/38/13/409703813.db2.gz SEHHAVXAKXVSCI-MRVPVSSYSA-N 0 0 187.239 0.028 20 30 ACEDRN C=CCC(C)(C)C(=O)NCC(N)=O 308290261 409708310 /nfs/dbraw/zinc/70/83/10/409708310.db2.gz GPVWSBFZSFGBFZ-UHFFFAOYSA-N 0 0 184.239 0.190 20 30 ACEDRN CCC(=O)CNC(=O)CCCC#N 308304610 409708334 /nfs/dbraw/zinc/70/83/34/409708334.db2.gz NQKWKQBOSPXUON-UHFFFAOYSA-N 0 0 182.223 0.776 20 30 ACEDRN C=CCNC(=O)NCc1cc[nH]n1 308343843 409711384 /nfs/dbraw/zinc/71/13/84/409711384.db2.gz SUHJKEHPOJTETB-UHFFFAOYSA-N 0 0 180.211 0.395 20 30 ACEDRN C=C(C)COCCNC(=O)[C@H](C)O 308384714 409713447 /nfs/dbraw/zinc/71/34/47/409713447.db2.gz SVLFUGWZNIKNKI-QMMMGPOBSA-N 0 0 187.239 0.076 20 30 ACEDRN C=C(C)COCCNC(=O)[C@@H](C)O 308384708 409714326 /nfs/dbraw/zinc/71/43/26/409714326.db2.gz SVLFUGWZNIKNKI-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCN1CCOC[C@@H]1CCOC 308424477 409721764 /nfs/dbraw/zinc/72/17/64/409721764.db2.gz QGCVMCDHXJIRIU-JTQLQIEISA-N 0 0 185.267 0.910 20 30 ACEDRN C=CCN1CCOC[C@H]1CCOC 308424478 409724490 /nfs/dbraw/zinc/72/44/90/409724490.db2.gz QGCVMCDHXJIRIU-SNVBAGLBSA-N 0 0 185.267 0.910 20 30 ACEDRN C=CCNC(=O)[C@@H](CC(C)C)C(N)=O 662443819 409736751 /nfs/dbraw/zinc/73/67/51/409736751.db2.gz TYITWGCDONPJEH-QMMMGPOBSA-N 0 0 198.266 0.436 20 30 ACEDRN C=CCNC(=O)[C@H](CC(C)C)C(N)=O 662443818 409737747 /nfs/dbraw/zinc/73/77/47/409737747.db2.gz TYITWGCDONPJEH-MRVPVSSYSA-N 0 0 198.266 0.436 20 30 ACEDRN C=CCN(CC=C)[C@H](CC)C(N)=O 662450279 409737989 /nfs/dbraw/zinc/73/79/89/409737989.db2.gz PPEUSQRQGICPBF-SECBINFHSA-N 0 0 182.267 0.924 20 30 ACEDRN C=CCN(CC=C)[C@@H](CC)C(N)=O 662450280 409738308 /nfs/dbraw/zinc/73/83/08/409738308.db2.gz PPEUSQRQGICPBF-VIFPVBQESA-N 0 0 182.267 0.924 20 30 ACEDRN C=CCOCCCc1nc(CN)no1 309013799 409763855 /nfs/dbraw/zinc/76/38/55/409763855.db2.gz SUUOHLHSORDGBV-UHFFFAOYSA-N 0 0 197.238 0.664 20 30 ACEDRN C=CCCNC(=O)[C@@H]1COCCN1C 663217973 409772706 /nfs/dbraw/zinc/77/27/06/409772706.db2.gz PFALBHWCLUIPMB-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=C(CC)CNS(=O)(=O)CC 313482987 409778667 /nfs/dbraw/zinc/77/86/67/409778667.db2.gz NKKMCHITLCUNCL-UHFFFAOYSA-N 0 0 177.269 0.892 20 30 ACEDRN C=C(CC)CNC(=O)COC 313494444 409779078 /nfs/dbraw/zinc/77/90/78/409779078.db2.gz SLVYIEQMHFUOJQ-UHFFFAOYSA-N 0 0 157.213 0.715 20 30 ACEDRN C=C(CC)CNC(=O)c1nnc[nH]1 313505664 409781479 /nfs/dbraw/zinc/78/14/79/409781479.db2.gz QDEXHQKKMLYTGV-UHFFFAOYSA-N 0 0 180.211 0.501 20 30 ACEDRN C=C(CC)CNS(=O)(=O)N(C)C 313532130 409781598 /nfs/dbraw/zinc/78/15/98/409781598.db2.gz GLPPSBCHZPWOKL-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=C(CC)CNC(=O)c1cn[nH]n1 313500647 409781677 /nfs/dbraw/zinc/78/16/77/409781677.db2.gz JFSJBCHTABDIEA-UHFFFAOYSA-N 0 0 180.211 0.501 20 30 ACEDRN C=C(CC)CNC(=O)C(C)(C)O 313510113 409782536 /nfs/dbraw/zinc/78/25/36/409782536.db2.gz AFEDKQIBMLMYKC-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnc(C)[nH]1 334198551 409786876 /nfs/dbraw/zinc/78/68/76/409786876.db2.gz MPQAJMZTQZVEAN-ZETCQYMHSA-N 0 0 192.222 0.750 20 30 ACEDRN CC#CCN(C)C(=O)Nc1ccon1 334680050 409787948 /nfs/dbraw/zinc/78/79/48/409787948.db2.gz BMUDLOVJGOYFDV-UHFFFAOYSA-N 0 0 193.206 1.162 20 30 ACEDRN N#CC1(C(=O)Nc2cc[nH]n2)CCC1 335671607 409793350 /nfs/dbraw/zinc/79/33/50/409793350.db2.gz GGOREMMJRJKQTF-UHFFFAOYSA-N 0 0 190.206 1.042 20 30 ACEDRN CC(C)(C#N)CC(=O)Nc1cc[nH]n1 336043992 409794822 /nfs/dbraw/zinc/79/48/22/409794822.db2.gz SUEZAPXXNGDLTN-UHFFFAOYSA-N 0 0 192.222 1.288 20 30 ACEDRN C=CC(C)(C)C(=O)Nc1cc[nH]n1 336239638 409795070 /nfs/dbraw/zinc/79/50/70/409795070.db2.gz JFNGWYYQOSPPKM-UHFFFAOYSA-N 0 0 179.223 1.560 20 30 ACEDRN CC(C)n1ccc(C(=O)NCC#N)n1 335937153 409795915 /nfs/dbraw/zinc/79/59/15/409795915.db2.gz OAEMNHCHGLPFIQ-UHFFFAOYSA-N 0 0 192.222 0.717 20 30 ACEDRN Cc1[nH]nc(NC(=O)C2CC2)c1C#N 336465221 409796703 /nfs/dbraw/zinc/79/67/03/409796703.db2.gz GDMHKSSLQWZWIH-UHFFFAOYSA-N 0 0 190.206 0.938 20 30 ACEDRN Cc1ccc(NCC#CCO)nn1 663878217 409798459 /nfs/dbraw/zinc/79/84/59/409798459.db2.gz GMRRHCHLZKODHE-UHFFFAOYSA-N 0 0 177.207 0.193 20 30 ACEDRN Cc1cnc(NCC#CCO)nc1 663879463 409798881 /nfs/dbraw/zinc/79/88/81/409798881.db2.gz QQLDNTMETSRLLE-UHFFFAOYSA-N 0 0 177.207 0.193 20 30 ACEDRN CC#CCN(C)c1cnccn1 663945695 409800284 /nfs/dbraw/zinc/80/02/84/409800284.db2.gz SNBKBXPOBMWAHI-UHFFFAOYSA-N 0 0 161.208 0.936 20 30 ACEDRN C=CCCS(=O)(=O)N(C)CCF 378856245 409804837 /nfs/dbraw/zinc/80/48/37/409804837.db2.gz KNKOGAWCHUQDDD-UHFFFAOYSA-N 0 0 195.259 0.794 20 30 ACEDRN C=CCNC(=O)c1cnnn1CC 378857300 409805004 /nfs/dbraw/zinc/80/50/04/409805004.db2.gz LMXCZBOAJGXLGJ-UHFFFAOYSA-N 0 0 180.211 0.214 20 30 ACEDRN CCc1ncn(CC#CCOC)n1 664040792 409805656 /nfs/dbraw/zinc/80/56/56/409805656.db2.gz QOJXSEJAJGYZSD-UHFFFAOYSA-N 0 0 179.223 0.490 20 30 ACEDRN C=CCCn1ncc(N(C)C)cc1=O 664090955 409818137 /nfs/dbraw/zinc/81/81/37/409818137.db2.gz RIABTFBVDXUOGQ-UHFFFAOYSA-N 0 0 193.250 0.885 20 30 ACEDRN C=CCNC(=O)C1(C(C)=O)CC1 378864526 409809487 /nfs/dbraw/zinc/80/94/87/409809487.db2.gz XOGKFMMXUKFNHY-UHFFFAOYSA-N 0 0 167.208 0.658 20 30 ACEDRN C=CCOCCN1CCO[C@@H](C)C1 378861721 409809872 /nfs/dbraw/zinc/80/98/72/409809872.db2.gz RNNLPZWMQAZYTH-JTQLQIEISA-N 0 0 185.267 0.910 20 30 ACEDRN C=CCCN1CCCNS1(=O)=O 664061211 409813296 /nfs/dbraw/zinc/81/32/96/409813296.db2.gz ZEERMUIPGZYPSV-UHFFFAOYSA-N 0 0 190.268 0.103 20 30 ACEDRN C=C(C)CN1CCCNS1(=O)=O 664059040 409813335 /nfs/dbraw/zinc/81/33/35/409813335.db2.gz IUTXFNAEUZHNCY-UHFFFAOYSA-N 0 0 190.268 0.103 20 30 ACEDRN CC#CCn1cnc(N)c(Cl)c1=O 664081290 409814459 /nfs/dbraw/zinc/81/44/59/409814459.db2.gz SKCLMQAUEYDFCY-UHFFFAOYSA-N 0 0 197.625 0.502 20 30 ACEDRN C=CCOCCn1cc(C)nn1 664084019 409814534 /nfs/dbraw/zinc/81/45/34/409814534.db2.gz KAKIXEFPGXVCSN-UHFFFAOYSA-N 0 0 167.212 0.789 20 30 ACEDRN C=CCCn1cc(CCO)cnc1=O 664078992 409814588 /nfs/dbraw/zinc/81/45/88/409814588.db2.gz WQDPXRNPLYQYTG-UHFFFAOYSA-N 0 0 194.234 0.354 20 30 ACEDRN COCC#CCn1cnc(C)n1 664083640 409814642 /nfs/dbraw/zinc/81/46/42/409814642.db2.gz NNJDKMMGEDRGSP-UHFFFAOYSA-N 0 0 165.196 0.236 20 30 ACEDRN CC#CCN(C)[C@@H](C)C(=O)N(C)C 378873561 409814890 /nfs/dbraw/zinc/81/48/90/409814890.db2.gz UPJQXWIQKBSOCP-VIFPVBQESA-N 0 0 182.267 0.418 20 30 ACEDRN CC#CCN(C(C)C)S(C)(=O)=O 664075606 409815276 /nfs/dbraw/zinc/81/52/76/409815276.db2.gz XZZKIFWGDPAUGD-UHFFFAOYSA-N 0 0 189.280 0.680 20 30 ACEDRN C=C(C)Cn1cc(CCO)cnc1=O 664078412 409815592 /nfs/dbraw/zinc/81/55/92/409815592.db2.gz QKPRPEREOOSJFI-UHFFFAOYSA-N 0 0 194.234 0.354 20 30 ACEDRN C=CCOCCn1ncsc1=O 378874807 409815710 /nfs/dbraw/zinc/81/57/10/409815710.db2.gz XMHSYRJWVUYODP-UHFFFAOYSA-N 0 0 186.236 0.507 20 30 ACEDRN CC#CCN(C)[C@H](C)C(=O)N(C)C 378873560 409816775 /nfs/dbraw/zinc/81/67/75/409816775.db2.gz UPJQXWIQKBSOCP-SECBINFHSA-N 0 0 182.267 0.418 20 30 ACEDRN C=CCOCCn1cnc(C)n1 664084379 409817208 /nfs/dbraw/zinc/81/72/08/409817208.db2.gz UKTLBOJMBBBTPU-UHFFFAOYSA-N 0 0 167.212 0.789 20 30 ACEDRN CC#CCCn1cnc(C)n1 664084411 409817304 /nfs/dbraw/zinc/81/73/04/409817304.db2.gz VCZOVPOYNBFGFC-UHFFFAOYSA-N 0 0 149.197 1.000 20 30 ACEDRN CC#CCCn1cc(C)nn1 664084569 409817502 /nfs/dbraw/zinc/81/75/02/409817502.db2.gz ZJLLQTZKFNVZPA-UHFFFAOYSA-N 0 0 149.197 1.000 20 30 ACEDRN C=CCCNC(=O)N[C@@H](C)CCO 664187455 409822008 /nfs/dbraw/zinc/82/20/08/409822008.db2.gz ZFNKXRHYOXOBLJ-QMMMGPOBSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCNc1nccn2nnnc12 664228521 409822621 /nfs/dbraw/zinc/82/26/21/409822621.db2.gz RIDOECMVZQRTHD-UHFFFAOYSA-N 0 0 190.210 0.507 20 30 ACEDRN C=CCOCC(=O)N[C@@H](C)CF 379314963 409823145 /nfs/dbraw/zinc/82/31/45/409823145.db2.gz QTBLNVNVEDRTIW-ZETCQYMHSA-N 0 0 175.203 0.663 20 30 ACEDRN C=CCCNc1nccc(CO)n1 664226143 409823431 /nfs/dbraw/zinc/82/34/31/409823431.db2.gz AKKWWRSJHKVCKQ-UHFFFAOYSA-N 0 0 179.223 0.957 20 30 ACEDRN C=CCCNc1cc(=O)n(C)cn1 664227016 409823535 /nfs/dbraw/zinc/82/35/35/409823535.db2.gz XXAKZWRHCOZTLY-UHFFFAOYSA-N 0 0 179.223 0.768 20 30 ACEDRN C=CCCNC(=O)N[C@H](C)CCO 664187454 409823813 /nfs/dbraw/zinc/82/38/13/409823813.db2.gz ZFNKXRHYOXOBLJ-MRVPVSSYSA-N 0 0 186.255 0.633 20 30 ACEDRN C=CCCCS(=O)(=O)N(C)C 379244377 409823844 /nfs/dbraw/zinc/82/38/44/409823844.db2.gz ZKDDFUGOQKCCTL-UHFFFAOYSA-N 0 0 177.269 0.844 20 30 ACEDRN C=CCCN=c1nc[nH]n1C 664227053 409824088 /nfs/dbraw/zinc/82/40/88/409824088.db2.gz ZTBFKDBCOCGYLC-UHFFFAOYSA-N 0 0 152.201 0.225 20 30 ACEDRN C=CC[C@H](C)NC(=O)c1ncnn1C 664255557 409824857 /nfs/dbraw/zinc/82/48/57/409824857.db2.gz NHCHKJZIKMJDGW-ZETCQYMHSA-N 0 0 194.238 0.510 20 30 ACEDRN C=C(C)CCNC(=O)c1ncnn1C 664276734 409825042 /nfs/dbraw/zinc/82/50/42/409825042.db2.gz SQEUTBUEAZQKFS-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C=C(C)CN(C)C(=O)c1ncnn1C 664264582 409825067 /nfs/dbraw/zinc/82/50/67/409825067.db2.gz PJUIFNFFCYVPBV-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN C=C[C@H](C)NC(=O)c1ncnn1C 664259459 409825213 /nfs/dbraw/zinc/82/52/13/409825213.db2.gz BUECBLWPWSIHIL-LURJTMIESA-N 0 0 180.211 0.119 20 30 ACEDRN C=CCCNC(=O)c1ncnn1C 664326111 409825443 /nfs/dbraw/zinc/82/54/43/409825443.db2.gz VOCQJGATUZWEOA-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C=C(C)CNC(=O)c1ncnn1C 664266442 409825475 /nfs/dbraw/zinc/82/54/75/409825475.db2.gz HKDVTVIJANZWRK-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C=CC[C@@H](C)NC(=O)c1ncnn1C 664255556 409825516 /nfs/dbraw/zinc/82/55/16/409825516.db2.gz NHCHKJZIKMJDGW-SSDOTTSWSA-N 0 0 194.238 0.510 20 30 ACEDRN C=C(CC)CNC(=O)c1ncnn1C 664276342 409825596 /nfs/dbraw/zinc/82/55/96/409825596.db2.gz NHZCIRSYKVAQOY-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C=CCCN(C)C(=O)c1ncnn1C 664267556 409826065 /nfs/dbraw/zinc/82/60/65/409826065.db2.gz LDVOISNPYJIOFS-UHFFFAOYSA-N 0 0 194.238 0.463 20 30 ACEDRN C=CCCNC(=O)c1nc(C)nn1C 664325485 409826350 /nfs/dbraw/zinc/82/63/50/409826350.db2.gz MNCPTZKZJGGUIJ-UHFFFAOYSA-N 0 0 194.238 0.429 20 30 ACEDRN C=CCCCNC(=O)c1ncnn1C 664271556 409826394 /nfs/dbraw/zinc/82/63/94/409826394.db2.gz KVKSUCRZUYPKLH-UHFFFAOYSA-N 0 0 194.238 0.511 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1ncnn1C 664259461 409826432 /nfs/dbraw/zinc/82/64/32/409826432.db2.gz BUECBLWPWSIHIL-ZCFIWIBFSA-N 0 0 180.211 0.119 20 30 ACEDRN C=CCC(C)(C)CNS(N)(=O)=O 379325006 409826481 /nfs/dbraw/zinc/82/64/81/409826481.db2.gz AMNDWMZJAYAIRK-UHFFFAOYSA-N 0 0 192.284 0.382 20 30 ACEDRN C=C[C@H](CO)NC(=O)c1ncc(C)o1 664454903 409828329 /nfs/dbraw/zinc/82/83/29/409828329.db2.gz QJECJBKYWJGHRY-SSDOTTSWSA-N 0 0 196.206 0.260 20 30 ACEDRN C=CCCCNC(=O)N[C@H]1C[C@H](O)C1 664785492 409830542 /nfs/dbraw/zinc/83/05/42/409830542.db2.gz QOXBXHFPKCVRSY-KYZUINATSA-N 0 0 198.266 0.775 20 30 ACEDRN C=C[C@H](CO)Nc1ccc(C)nn1 664606750 409830939 /nfs/dbraw/zinc/83/09/39/409830939.db2.gz ZNMIBNUMNDNZBI-MRVPVSSYSA-N 0 0 179.223 0.744 20 30 ACEDRN C=C[C@H](CO)NC(=O)NCCC#CC 664703960 409830980 /nfs/dbraw/zinc/83/09/80/409830980.db2.gz OBZMZWRCZGTPIH-SECBINFHSA-N 0 0 196.250 0.246 20 30 ACEDRN CC#CCCNC(=O)NC[C@H](C)OC 664704203 409831336 /nfs/dbraw/zinc/83/13/36/409831336.db2.gz RGEMXWBMIWZPIW-VIFPVBQESA-N 0 0 198.266 0.734 20 30 ACEDRN C=CCCCNC(=O)NC/C=C/CO 664783729 409831434 /nfs/dbraw/zinc/83/14/34/409831434.db2.gz HYKGRIPTZWCHHV-AATRIKPKSA-N 0 0 198.266 0.800 20 30 ACEDRN CC#CCCNC(=O)N[C@H]1C[C@H](O)C1 664703725 409831569 /nfs/dbraw/zinc/83/15/69/409831569.db2.gz KEQUVDZUAUFVLM-KYZUINATSA-N 0 0 196.250 0.222 20 30 ACEDRN C=CCCCNC(=O)NC/C=C\CO 664783730 409831807 /nfs/dbraw/zinc/83/18/07/409831807.db2.gz HYKGRIPTZWCHHV-WAYWQWQTSA-N 0 0 198.266 0.800 20 30 ACEDRN CC#CCCNC(=O)NC/C=C/CO 664703179 409831900 /nfs/dbraw/zinc/83/19/00/409831900.db2.gz ATQOFVNUDJBTQL-AATRIKPKSA-N 0 0 196.250 0.248 20 30 ACEDRN CC#CCCNC(=O)NC/C=C\CO 664703180 409832065 /nfs/dbraw/zinc/83/20/65/409832065.db2.gz ATQOFVNUDJBTQL-WAYWQWQTSA-N 0 0 196.250 0.248 20 30 ACEDRN CC#CCCNC(=O)NC[C@@H](C)OC 664704202 409832291 /nfs/dbraw/zinc/83/22/91/409832291.db2.gz RGEMXWBMIWZPIW-SECBINFHSA-N 0 0 198.266 0.734 20 30 ACEDRN C=C(C)CCNC(=O)N[C@H]1C[C@H](O)C1 665019875 409834021 /nfs/dbraw/zinc/83/40/21/409834021.db2.gz NHMBNRCUYDNMLY-KYZUINATSA-N 0 0 198.266 0.775 20 30 ACEDRN C=C(C)CCNC(=O)NC/C=C\CO 665021029 409834576 /nfs/dbraw/zinc/83/45/76/409834576.db2.gz YCMWSIFHHGUBIC-ARJAWSKDSA-N 0 0 198.266 0.800 20 30 ACEDRN C=C(C)CCNC(=O)NC/C=C/CO 665021030 409835078 /nfs/dbraw/zinc/83/50/78/409835078.db2.gz YCMWSIFHHGUBIC-ONEGZZNKSA-N 0 0 198.266 0.800 20 30 ACEDRN C=C(CC)CNC(=O)NC/C=C\CO 665063490 409836658 /nfs/dbraw/zinc/83/66/58/409836658.db2.gz OEJYBUOGNASTEX-PLNGDYQASA-N 0 0 198.266 0.800 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC(C)C 665051172 409836669 /nfs/dbraw/zinc/83/66/69/409836669.db2.gz KEUGOBVROYKLQG-QMMMGPOBSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C(CC)CNC(=O)N[C@H]1C[C@H](O)C1 665062273 409837200 /nfs/dbraw/zinc/83/72/00/409837200.db2.gz BXRAHWSIXDBOHN-KYZUINATSA-N 0 0 198.266 0.775 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCc1ccco1 665055059 409837233 /nfs/dbraw/zinc/83/72/33/409837233.db2.gz XFJLTJQGRQJBEP-JTQLQIEISA-N 0 0 195.218 0.833 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC(C)C 665051170 409837251 /nfs/dbraw/zinc/83/72/51/409837251.db2.gz KEUGOBVROYKLQG-MRVPVSSYSA-N 0 0 157.213 0.448 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@@H](C)CC 665059747 409837423 /nfs/dbraw/zinc/83/74/23/409837423.db2.gz FQRGIGSESLBKJH-IONNQARKSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H](C)CC 665059746 409837428 /nfs/dbraw/zinc/83/74/28/409837428.db2.gz FQRGIGSESLBKJH-CBAPKCEASA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H](C)CC 665059745 409837472 /nfs/dbraw/zinc/83/74/72/409837472.db2.gz FQRGIGSESLBKJH-APPZFPTMSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCc1ccco1 665055060 409837616 /nfs/dbraw/zinc/83/76/16/409837616.db2.gz XFJLTJQGRQJBEP-SNVBAGLBSA-N 0 0 195.218 0.833 20 30 ACEDRN C=C(CC)CNC(=O)NC/C=C/CO 665063491 409837763 /nfs/dbraw/zinc/83/77/63/409837763.db2.gz OEJYBUOGNASTEX-SNAWJCMRSA-N 0 0 198.266 0.800 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N[C@H](C)CC 665059748 409837780 /nfs/dbraw/zinc/83/77/80/409837780.db2.gz FQRGIGSESLBKJH-VXNVDRBHSA-N 0 0 171.240 0.838 20 30 ACEDRN CC#CCCNC(=O)[C@@H](O)C(C)C 379384630 409838069 /nfs/dbraw/zinc/83/80/69/409838069.db2.gz PDVUSLCJKPCEJS-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCCC1 665073047 409839732 /nfs/dbraw/zinc/83/97/32/409839732.db2.gz LIGHBEPXWJFEDP-SECBINFHSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCCC 665098033 409840199 /nfs/dbraw/zinc/84/01/99/409840199.db2.gz KYGKQJQKJHHUDC-VIFPVBQESA-N 0 0 171.240 0.840 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCCC1 665073048 409840300 /nfs/dbraw/zinc/84/03/00/409840300.db2.gz LIGHBEPXWJFEDP-VIFPVBQESA-N 0 0 169.224 0.546 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCCC 665098031 409840309 /nfs/dbraw/zinc/84/03/09/409840309.db2.gz KYGKQJQKJHHUDC-SECBINFHSA-N 0 0 171.240 0.840 20 30 ACEDRN C=CCNC(=O)Cc1nnc(C)s1 665112411 409841268 /nfs/dbraw/zinc/84/12/68/409841268.db2.gz JPPRSZGMJAKNFB-UHFFFAOYSA-N 0 0 197.263 0.691 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCCCOC 665107958 409841296 /nfs/dbraw/zinc/84/12/96/409841296.db2.gz CBXKLHCXVBOPNU-SECBINFHSA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCNC(=O)C[C@H]1CCC(=O)N1C 665112160 409841629 /nfs/dbraw/zinc/84/16/29/409841629.db2.gz FFXPFOGQBUAUFQ-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCNC(=O)C[C@@H]1CCC(=O)N1C 665112161 409841660 /nfs/dbraw/zinc/84/16/60/409841660.db2.gz FFXPFOGQBUAUFQ-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@@H](O)C=C 665105164 409841691 /nfs/dbraw/zinc/84/16/91/409841691.db2.gz JJSQVYOCDKXEBH-VIFPVBQESA-N 0 0 181.235 0.734 20 30 ACEDRN C=CCNC(=O)[C@](C)(O)C=C 665113343 409841697 /nfs/dbraw/zinc/84/16/97/409841697.db2.gz UOBKPKYCZOISLT-MRVPVSSYSA-N 0 0 155.197 0.226 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@@H](O)C1CC1 665106003 409841940 /nfs/dbraw/zinc/84/19/40/409841940.db2.gz SBZVPYWFESNELF-JTQLQIEISA-N 0 0 195.262 0.958 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@@H]1CC(=O)N1 665104438 409841876 /nfs/dbraw/zinc/84/18/76/409841876.db2.gz CTWDTGMCRDOGFV-QMMMGPOBSA-N 0 0 194.234 0.076 20 30 ACEDRN C=CCNC(=O)c1cn(CC)cn1 665112377 409841949 /nfs/dbraw/zinc/84/19/49/409841949.db2.gz IPCRUKHFPNMLPY-UHFFFAOYSA-N 0 0 179.223 0.819 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@H](O)C=C 665105163 409842082 /nfs/dbraw/zinc/84/20/82/409842082.db2.gz JJSQVYOCDKXEBH-SECBINFHSA-N 0 0 181.235 0.734 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCCCOC 665107959 409842243 /nfs/dbraw/zinc/84/22/43/409842243.db2.gz CBXKLHCXVBOPNU-VIFPVBQESA-N 0 0 187.239 0.076 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@H](O)C1CC1 665106004 409842307 /nfs/dbraw/zinc/84/23/07/409842307.db2.gz SBZVPYWFESNELF-SNVBAGLBSA-N 0 0 195.262 0.958 20 30 ACEDRN C=CCNC(=O)[C@@](C)(O)C=C 665113344 409842348 /nfs/dbraw/zinc/84/23/48/409842348.db2.gz UOBKPKYCZOISLT-QMMMGPOBSA-N 0 0 155.197 0.226 20 30 ACEDRN C=CCNC(=O)c1cnc2n1CCC2 665112374 409842514 /nfs/dbraw/zinc/84/25/14/409842514.db2.gz ILUDZQWQFJAJMA-UHFFFAOYSA-N 0 0 191.234 0.745 20 30 ACEDRN C=CCN(CC=C)C(=O)[C@H]1CC(=O)N1 665104434 409842614 /nfs/dbraw/zinc/84/26/14/409842614.db2.gz CTWDTGMCRDOGFV-MRVPVSSYSA-N 0 0 194.234 0.076 20 30 ACEDRN C=C[C@](C)(O)C(=O)NCC(C)C 665129671 409844307 /nfs/dbraw/zinc/84/43/07/409844307.db2.gz YJZGLGFICJWOPB-VIFPVBQESA-N 0 0 171.240 0.696 20 30 ACEDRN C=CCNC(=O)[C@H](O)C1CC1 665115933 409844505 /nfs/dbraw/zinc/84/45/05/409844505.db2.gz QJXMYAVFJPTWJE-SSDOTTSWSA-N 0 0 155.197 0.060 20 30 ACEDRN C=CCNC(=O)[C@@H](O)C1CC1 665115934 409844687 /nfs/dbraw/zinc/84/46/87/409844687.db2.gz QJXMYAVFJPTWJE-ZETCQYMHSA-N 0 0 155.197 0.060 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NCC(C)C 665129602 409845029 /nfs/dbraw/zinc/84/50/29/409845029.db2.gz YJZGLGFICJWOPB-SECBINFHSA-N 0 0 171.240 0.696 20 30 ACEDRN C=C[C@@](C)(O)C(=O)NC1CCCC1 665130909 409845188 /nfs/dbraw/zinc/84/51/88/409845188.db2.gz LHNMPIPJUSZHNG-SNVBAGLBSA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@](C)(O)C(=O)NC1CCCC1 665130908 409845234 /nfs/dbraw/zinc/84/52/34/409845234.db2.gz LHNMPIPJUSZHNG-JTQLQIEISA-N 0 0 183.251 0.982 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N[C@@H](C)CF 379412120 409845776 /nfs/dbraw/zinc/84/57/76/409845776.db2.gz JOKCQPPWQLPJOL-CBAPKCEASA-N 0 0 189.230 0.788 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCC[C@@H]1C 665168361 409846177 /nfs/dbraw/zinc/84/61/77/409846177.db2.gz FAHYLPKFFPEFIH-DTWKUNHWSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCC[C@@H]1C 665168362 409847003 /nfs/dbraw/zinc/84/70/03/409847003.db2.gz FAHYLPKFFPEFIH-IUCAKERBSA-N 0 0 183.251 0.934 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCCC[C@H]1C 665168360 409847065 /nfs/dbraw/zinc/84/70/65/409847065.db2.gz FAHYLPKFFPEFIH-BDAKNGLRSA-N 0 0 183.251 0.934 20 30 ACEDRN C=CCNc1nc(C(=O)OC)cs1 379417375 409847402 /nfs/dbraw/zinc/84/74/02/409847402.db2.gz UMNJMFLQAOZPIM-UHFFFAOYSA-N 0 0 198.247 1.528 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N[C@@H](C)CF 379412121 409847456 /nfs/dbraw/zinc/84/74/56/409847456.db2.gz JOKCQPPWQLPJOL-IONNQARKSA-N 0 0 189.230 0.788 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCCC[C@H]1C 665168363 409847759 /nfs/dbraw/zinc/84/77/59/409847759.db2.gz FAHYLPKFFPEFIH-RKDXNWHRSA-N 0 0 183.251 0.934 20 30 ACEDRN CN(CCC#N)Cc1nccc(N)n1 379629821 409859860 /nfs/dbraw/zinc/85/98/60/409859860.db2.gz MJSWCLHJDMTCHO-UHFFFAOYSA-N 0 0 191.238 0.404 20 30 ACEDRN C=CCNc1cc(C)nc(COC)n1 379663785 409862789 /nfs/dbraw/zinc/86/27/89/409862789.db2.gz UALYKPYXQUJIGX-UHFFFAOYSA-N 0 0 193.250 1.529 20 30 ACEDRN C=CCCC(=O)NCc1c[nH]c(=O)[nH]1 379799446 409865827 /nfs/dbraw/zinc/86/58/27/409865827.db2.gz RHPVKTFJPMSMIW-UHFFFAOYSA-N 0 0 195.222 0.698 20 30 ACEDRN C=C[C@H](O)C(=O)NCCc1ccco1 665395314 409875012 /nfs/dbraw/zinc/87/50/12/409875012.db2.gz HEZUMJHREHYWIN-VIFPVBQESA-N 0 0 195.218 0.485 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCc1ccco1 665395313 409875279 /nfs/dbraw/zinc/87/52/79/409875279.db2.gz HEZUMJHREHYWIN-SECBINFHSA-N 0 0 195.218 0.485 20 30 ACEDRN C[C@H]1CC[C@H](C(=O)NCC#CCO)C1 665488859 409877846 /nfs/dbraw/zinc/87/78/46/409877846.db2.gz STECMRZFQMZCNX-UWVGGRQHSA-N 0 0 195.262 0.535 20 30 ACEDRN C=CCC(C)(C)C(=O)NCC#CCO 665489671 409877582 /nfs/dbraw/zinc/87/75/82/409877582.db2.gz RJTLTYRCVZASPC-UHFFFAOYSA-N 0 0 195.262 0.701 20 30 ACEDRN O=C(NCC#CCO)C1=CCCCC1 665489679 409877603 /nfs/dbraw/zinc/87/76/03/409877603.db2.gz UTOPPPBHINKRDL-UHFFFAOYSA-N 0 0 193.246 0.599 20 30 ACEDRN C[C@H]1CC[C@@H](C(=O)NCC#CCO)C1 665488860 409877691 /nfs/dbraw/zinc/87/76/91/409877691.db2.gz STECMRZFQMZCNX-VHSXEESVSA-N 0 0 195.262 0.535 20 30 ACEDRN CC[C@@H](C)CCC(=O)NCC#CCO 665489652 409877758 /nfs/dbraw/zinc/87/77/58/409877758.db2.gz FDXLPMYFVPELSX-SNVBAGLBSA-N 0 0 197.278 0.925 20 30 ACEDRN CC[C@H](C)CCC(=O)NCC#CCO 665489651 409877911 /nfs/dbraw/zinc/87/79/11/409877911.db2.gz FDXLPMYFVPELSX-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN C[C@H](C(=O)NCC#CCO)C1CCC1 665490753 409877938 /nfs/dbraw/zinc/87/79/38/409877938.db2.gz ZRANGQPEVWAAST-VIFPVBQESA-N 0 0 195.262 0.535 20 30 ACEDRN C[C@H](C(=O)NCC#CCO)C(C)(C)C 665488850 409878035 /nfs/dbraw/zinc/87/80/35/409878035.db2.gz QGHQRLUZFIPGJF-SECBINFHSA-N 0 0 197.278 0.781 20 30 ACEDRN C[C@@H]1CC[C@@H](C(=O)NCC#CCO)C1 665488858 409878147 /nfs/dbraw/zinc/87/81/47/409878147.db2.gz STECMRZFQMZCNX-NXEZZACHSA-N 0 0 195.262 0.535 20 30 ACEDRN C=CCCC(=O)N[C@H]1C[C@@H](O)C1 665575697 409878191 /nfs/dbraw/zinc/87/81/91/409878191.db2.gz YXSUDFFNDQPUKU-OCAPTIKFSA-N 0 0 169.224 0.592 20 30 ACEDRN C=C[C@](C)(CC)C(=O)NCC#CCO 665489666 409878250 /nfs/dbraw/zinc/87/82/50/409878250.db2.gz MXYJCVAZHQLVJY-LLVKDONJSA-N 0 0 195.262 0.701 20 30 ACEDRN C[C@@H](C(=O)NCC#CCO)C1CCC1 665490752 409878297 /nfs/dbraw/zinc/87/82/97/409878297.db2.gz ZRANGQPEVWAAST-SECBINFHSA-N 0 0 195.262 0.535 20 30 ACEDRN C[C@@H](C(=O)NCC#CCO)C(C)(C)C 665488851 409878321 /nfs/dbraw/zinc/87/83/21/409878321.db2.gz QGHQRLUZFIPGJF-VIFPVBQESA-N 0 0 197.278 0.781 20 30 ACEDRN CCCC1(C(=O)NCC#CCO)CC1 665488871 409878362 /nfs/dbraw/zinc/87/83/62/409878362.db2.gz YEOSXPQCDVENJT-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN CCC[C@@H]1C[C@H]1C(=O)NCC#CCO 665489647 409878591 /nfs/dbraw/zinc/87/85/91/409878591.db2.gz CDLSZTOUTLSSCO-NXEZZACHSA-N 0 0 195.262 0.535 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CCC1 665528831 409878446 /nfs/dbraw/zinc/87/84/46/409878446.db2.gz NWIZYDPYVLXHSW-MRVPVSSYSA-N 0 0 155.197 0.156 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)NCC#CCO 665489667 409878823 /nfs/dbraw/zinc/87/88/23/409878823.db2.gz MXYJCVAZHQLVJY-NSHDSACASA-N 0 0 195.262 0.701 20 30 ACEDRN CC(C)(C(=O)NCC#CCO)C1CC1 665489649 409878832 /nfs/dbraw/zinc/87/88/32/409878832.db2.gz CSHUWOAKHNQJGJ-UHFFFAOYSA-N 0 0 195.262 0.535 20 30 ACEDRN C=CCOCC(=O)N1CC(O)(CC)C1 665495277 409878932 /nfs/dbraw/zinc/87/89/32/409878932.db2.gz KKBQBTTXRITGHP-UHFFFAOYSA-N 0 0 199.250 0.172 20 30 ACEDRN CCC(CC)CC(=O)NCC#CCO 665488837 409878972 /nfs/dbraw/zinc/87/89/72/409878972.db2.gz LHGPXSPAFMVXRR-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CC(C)C(C)(C)C(=O)NCC#CCO 665489661 409879037 /nfs/dbraw/zinc/87/90/37/409879037.db2.gz IHYZZTNOLHJNRJ-UHFFFAOYSA-N 0 0 197.278 0.781 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CCC1 665528832 409879157 /nfs/dbraw/zinc/87/91/57/409879157.db2.gz NWIZYDPYVLXHSW-QMMMGPOBSA-N 0 0 155.197 0.156 20 30 ACEDRN C=CCCOCC(=O)N[C@H]1C[C@@H](O)C1 665574819 409879290 /nfs/dbraw/zinc/87/92/90/409879290.db2.gz NXOASOMJQDFZCL-DTORHVGOSA-N 0 0 199.250 0.219 20 30 ACEDRN CCC(C)(C)CC(=O)NCC#CCO 665488854 409879345 /nfs/dbraw/zinc/87/93/45/409879345.db2.gz RSIKEZUCZYYCNS-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CCC1(C(=O)NCC#CCO)CCC1 665488830 409879447 /nfs/dbraw/zinc/87/94/47/409879447.db2.gz INSLLURZDSHPKB-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN O=C(CCCC1CC1)NCC#CCO 665489678 409879476 /nfs/dbraw/zinc/87/94/76/409879476.db2.gz UAWKTVSRLPSOBQ-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN C[C@@H]1CC[C@H](C(=O)NCC#CCO)C1 665488861 409879501 /nfs/dbraw/zinc/87/95/01/409879501.db2.gz STECMRZFQMZCNX-ZJUUUORDSA-N 0 0 195.262 0.535 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1ccn(C)n1 665590937 409880910 /nfs/dbraw/zinc/88/09/10/409880910.db2.gz RZBCWXCFOZNWES-VIFPVBQESA-N 0 0 195.222 0.296 20 30 ACEDRN CC#CCCCC(=O)N[C@H]1C[C@@H](O)C1 665575826 409881301 /nfs/dbraw/zinc/88/13/01/409881301.db2.gz SDQBTDXBQMIFAU-AOOOYVTPSA-N 0 0 195.262 0.820 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1ccn(C)n1 665590936 409881682 /nfs/dbraw/zinc/88/16/82/409881682.db2.gz RZBCWXCFOZNWES-SECBINFHSA-N 0 0 195.222 0.296 20 30 ACEDRN C=C(C)CS(=O)(=O)N(C)CCF 382106618 409892057 /nfs/dbraw/zinc/89/20/57/409892057.db2.gz IQHNEELRVBCCSA-UHFFFAOYSA-N 0 0 195.259 0.794 20 30 ACEDRN C=CCNC(=O)NCc1c[nH]nc1C 382243087 409899842 /nfs/dbraw/zinc/89/98/42/409899842.db2.gz SCGCIAXAHDDYFD-UHFFFAOYSA-N 0 0 194.238 0.703 20 30 ACEDRN C=CCOCCn1nnnc1C 382339728 409902934 /nfs/dbraw/zinc/90/29/34/409902934.db2.gz ZGJPTTCIGKXKMQ-UHFFFAOYSA-N 0 0 168.200 0.184 20 30 ACEDRN C=CCOCCn1cnccc1=O 382406792 409904242 /nfs/dbraw/zinc/90/42/42/409904242.db2.gz SGGDIPCRDHDUAP-UHFFFAOYSA-N 0 0 180.207 0.446 20 30 ACEDRN C=CCNC(=O)CN(C)CC#CC 382392969 409904614 /nfs/dbraw/zinc/90/46/14/409904614.db2.gz MWNLXMOSPVMQAN-UHFFFAOYSA-N 0 0 180.251 0.244 20 30 ACEDRN C=CCOCCNCc1ccon1 385430221 409927261 /nfs/dbraw/zinc/92/72/61/409927261.db2.gz NDENFOBCGKKNKU-UHFFFAOYSA-N 0 0 182.223 0.967 20 30 ACEDRN C=CCNC(=O)COCC1CC1 388380511 409954977 /nfs/dbraw/zinc/95/49/77/409954977.db2.gz MXBRVAUPTQICQW-UHFFFAOYSA-N 0 0 169.224 0.715 20 30 ACEDRN C=C[C@@H](C)NS(=O)(=O)NCCC 388387816 409955119 /nfs/dbraw/zinc/95/51/19/409955119.db2.gz AADYCAGTWVREHZ-SSDOTTSWSA-N 0 0 192.284 0.395 20 30 ACEDRN C=CCN(C)S(=O)(=O)NCCC 388465380 409955449 /nfs/dbraw/zinc/95/54/49/409955449.db2.gz IUKULPQNKYJALS-UHFFFAOYSA-N 0 0 192.284 0.349 20 30 ACEDRN C=C[C@H](C)NS(=O)(=O)NCCC 388387817 409955570 /nfs/dbraw/zinc/95/55/70/409955570.db2.gz AADYCAGTWVREHZ-ZETCQYMHSA-N 0 0 192.284 0.395 20 30 ACEDRN C=CCOCCNCc1ncnn1C 388699117 409960257 /nfs/dbraw/zinc/96/02/57/409960257.db2.gz NEOQAQLURWAPBZ-UHFFFAOYSA-N 0 0 196.254 0.107 20 30 ACEDRN C=C(C)CNC(=O)N[C@@H](C)COC 388670146 409960809 /nfs/dbraw/zinc/96/08/09/409960809.db2.gz XTRWIAUKCPRBAP-QMMMGPOBSA-N 0 0 186.255 0.897 20 30 ACEDRN C=CCOCC(=O)N[C@@H]1CCOC1 388872936 409961879 /nfs/dbraw/zinc/96/18/79/409961879.db2.gz HFXSASDIALKVGO-MRVPVSSYSA-N 0 0 185.223 0.094 20 30 ACEDRN C=CCCN(C)C(=O)N[C@@H]1CCOC1 388885678 409963824 /nfs/dbraw/zinc/96/38/24/409963824.db2.gz JUINSIHAYHPXRT-SECBINFHSA-N 0 0 198.266 0.993 20 30 ACEDRN N#CCCCNc1nccc(CO)n1 389244608 409969482 /nfs/dbraw/zinc/96/94/82/409969482.db2.gz ANTVDWKRMLHLAZ-UHFFFAOYSA-N 0 0 192.222 0.685 20 30 ACEDRN C=C(CC)CNCc1ncnn1C 389361115 409971812 /nfs/dbraw/zinc/97/18/12/409971812.db2.gz PMROKIQFPHCJEV-UHFFFAOYSA-N 0 0 180.255 0.871 20 30 ACEDRN C=C(CC)CNCc1cn(C)nn1 389819358 409974632 /nfs/dbraw/zinc/97/46/32/409974632.db2.gz YFOXUEODJANGSH-UHFFFAOYSA-N 0 0 180.255 0.871 20 30 ACEDRN C=CCOCCN1C(=O)CCC1=O 393471741 409985586 /nfs/dbraw/zinc/98/55/86/409985586.db2.gz NMHBKEVACMVXFP-UHFFFAOYSA-N 0 0 183.207 0.338 20 30 ACEDRN C=CCCOCc1nc(CN)no1 393684990 409990304 /nfs/dbraw/zinc/99/03/04/409990304.db2.gz VKNOYHVCWUDKEM-UHFFFAOYSA-N 0 0 183.211 0.621 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@H](N)C(F)(F)F 393689893 409990456 /nfs/dbraw/zinc/99/04/56/409990456.db2.gz KLGJVFIMZLAXQE-WHFBIAKZSA-N 0 0 196.172 0.567 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](N)C(F)(F)F 393689890 409990556 /nfs/dbraw/zinc/99/05/56/409990556.db2.gz KLGJVFIMZLAXQE-CRCLSJGQSA-N 0 0 196.172 0.567 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](N)C(F)(F)F 393689891 409990757 /nfs/dbraw/zinc/99/07/57/409990757.db2.gz KLGJVFIMZLAXQE-RFZPGFLSSA-N 0 0 196.172 0.567 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@H](N)C(F)(F)F 393689892 409991296 /nfs/dbraw/zinc/99/12/96/409991296.db2.gz KLGJVFIMZLAXQE-UHNVWZDZSA-N 0 0 196.172 0.567 20 30 ACEDRN C[N@H+](CCC#N)C(C)(C)C(=O)[O-] 61895263 600132547 /nfs/dbraw/zinc/13/25/47/600132547.db2.gz SXFHKKRRJWBUQL-UHFFFAOYSA-N 0 0 170.212 0.695 20 30 ACEDRN C=C(C)C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] 253088706 600141053 /nfs/dbraw/zinc/14/10/53/600141053.db2.gz FQXKGLNEHLZFOR-SFYZADRCSA-N 0 0 185.223 0.082 20 30 ACEDRN C[C@H](C#N)C[N@H+](C)CCCC(=O)[O-] 42455956 600227544 /nfs/dbraw/zinc/22/75/44/600227544.db2.gz ATAGBSRFISVFTE-MRVPVSSYSA-N 0 0 184.239 0.943 20 30 ACEDRN C#CC[NH+]1CCC2(CC1)C[C@H]2C(=O)[O-] 405455048 600310602 /nfs/dbraw/zinc/31/06/02/600310602.db2.gz RXPLYOJATKVXGQ-VIFPVBQESA-N 0 0 193.246 0.806 20 30 ACEDRN C#CC[NH+]1CCC2(CC1)C[C@@H]2C(=O)[O-] 405455044 600310773 /nfs/dbraw/zinc/31/07/73/600310773.db2.gz RXPLYOJATKVXGQ-SECBINFHSA-N 0 0 193.246 0.806 20 30 ACEDRN C=CCCC[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] 229084115 600408042 /nfs/dbraw/zinc/40/80/42/600408042.db2.gz IBUATUGNCXGPTI-BDAKNGLRSA-N 0 0 199.250 0.472 20 30 ACEDRN C=CCC[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] 229087606 600569557 /nfs/dbraw/zinc/56/95/57/600569557.db2.gz HECNOLWSKSVXTL-SFYZADRCSA-N 0 0 185.223 0.082 20 30 ACEDRN C=CCC[N@@H+](C)CC(=O)[O-] 70593009 600621563 /nfs/dbraw/zinc/62/15/63/600621563.db2.gz LEXWXYNCWYWPLS-UHFFFAOYSA-N 0 0 143.186 0.579 20 30 ACEDRN CCC[N@H+](CCC#N)CC(=O)[O-] 61895234 600740769 /nfs/dbraw/zinc/74/07/69/600740769.db2.gz MXOAXUCWTRLYOM-UHFFFAOYSA-N 0 0 170.212 0.697 20 30 ACEDRN C#CC[N@H+](CC#CC)CCC(=O)[O-] 388835063 600836386 /nfs/dbraw/zinc/83/63/86/600836386.db2.gz XAKGODBOKFDWCZ-UHFFFAOYSA-N 0 0 179.219 0.420 20 30 ACEDRN C=CC[N@@H+](CC(=O)[O-])C1CCOCC1 86138728 600852916 /nfs/dbraw/zinc/85/29/16/600852916.db2.gz AYBMGODIQCPCSY-UHFFFAOYSA-N 0 0 199.250 0.738 20 30 ACEDRN CC#CC[NH2+]C(C)(C)C(=O)[O-] 83644178 600950194 /nfs/dbraw/zinc/95/01/94/600950194.db2.gz XHKAAYHJVBDCIJ-UHFFFAOYSA-N 0 0 155.197 0.463 20 30 ACEDRN C[C@H](C#N)C[N@H+](C)[C@@H](C)C(=O)[O-] 42455898 600950468 /nfs/dbraw/zinc/95/04/68/600950468.db2.gz YOJCTKYPAZAFJH-RQJHMYQMSA-N 0 0 170.212 0.551 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 51664327 600951681 /nfs/dbraw/zinc/95/16/81/600951681.db2.gz FMXKJNAICHUHIU-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CC[N@@H+]1CCC[C@H](C(=O)[O-])C1 51664325 600951708 /nfs/dbraw/zinc/95/17/08/600951708.db2.gz FMXKJNAICHUHIU-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN CC#CC[N@H+](C)CCC(=O)[O-] 51664383 600977511 /nfs/dbraw/zinc/97/75/11/600977511.db2.gz BLYJKQWMNOTCPP-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN CC[C@@H](C(=O)[O-])[N@H+](C)C[C@@H](C)C#N 42455996 600991633 /nfs/dbraw/zinc/99/16/33/600991633.db2.gz MUKSRELUXFQRLR-YUMQZZPRSA-N 0 0 184.239 0.941 20 30 ACEDRN CC[C@H](C(=O)[O-])[N@H+](C)C[C@@H](C)C#N 42455997 600991645 /nfs/dbraw/zinc/99/16/45/600991645.db2.gz MUKSRELUXFQRLR-JGVFFNPUSA-N 0 0 184.239 0.941 20 30 ACEDRN C#CC[N@@H+](CC)[C@H](C)C(=O)[O-] 307627156 601008550 /nfs/dbraw/zinc/00/85/50/601008550.db2.gz INKHJOCKCISDEG-SSDOTTSWSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CC[N@@H+](CC)[C@@H](CC)C(=O)[O-] 382473466 601008577 /nfs/dbraw/zinc/00/85/77/601008577.db2.gz FLGIWMLKXLBPDJ-QMMMGPOBSA-N 0 0 169.224 0.805 20 30 ACEDRN C#CC[N@@H+](CC)[C@@H](C)C(=O)[O-] 307627157 601008695 /nfs/dbraw/zinc/00/86/95/601008695.db2.gz INKHJOCKCISDEG-ZETCQYMHSA-N 0 0 155.197 0.415 20 30 ACEDRN C#CC[N@@H+](CC)[C@H](CC)C(=O)[O-] 382473465 601008749 /nfs/dbraw/zinc/00/87/49/601008749.db2.gz FLGIWMLKXLBPDJ-MRVPVSSYSA-N 0 0 169.224 0.805 20 30 ACEDRN C#CC[N@H+](CC)CCCC(=O)[O-] 307939233 601226828 /nfs/dbraw/zinc/22/68/28/601226828.db2.gz AUKBYNXJDCACKH-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C#CC[N@H+](CC)C/C=C(\C)C(=O)[O-] 382489237 601227009 /nfs/dbraw/zinc/22/70/09/601227009.db2.gz ZDGFPBFWNQXEIT-RMKNXTFCSA-N 0 0 181.235 0.972 20 30 ACEDRN C#CC[N@H+](CC)C/C=C(/C)C(=O)[O-] 382489238 601227018 /nfs/dbraw/zinc/22/70/18/601227018.db2.gz ZDGFPBFWNQXEIT-TWGQIWQCSA-N 0 0 181.235 0.972 20 30 ACEDRN C#CC[NH+](CC#C)CCC(=O)[O-] 308074107 601434316 /nfs/dbraw/zinc/43/43/16/601434316.db2.gz DLQUIYJHQXXREB-UHFFFAOYSA-N 0 0 165.192 0.030 20 30 ACEDRN C#CC[NH+](CC#C)C/C=C(/C)C(=O)[O-] 688571294 601434670 /nfs/dbraw/zinc/43/46/70/601434670.db2.gz WAXDYKYAAHHVPC-POHAHGRESA-N 0 0 191.230 0.586 20 30 ACEDRN C#CC[NH+](CC#C)C/C=C(\C)C(=O)[O-] 688571296 601434693 /nfs/dbraw/zinc/43/46/93/601434693.db2.gz WAXDYKYAAHHVPC-UXBLZVDNSA-N 0 0 191.230 0.586 20 30 ACEDRN C#CC[N@H+]1C[C@@H](C)[C@@H](C(=O)[O-])C1 82557931 601521750 /nfs/dbraw/zinc/52/17/50/601521750.db2.gz WKYKQNRIFYGDLZ-SFYZADRCSA-N 0 0 167.208 0.272 20 30 ACEDRN C#CC[N@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1 82557932 601521776 /nfs/dbraw/zinc/52/17/76/601521776.db2.gz WKYKQNRIFYGDLZ-YUMQZZPRSA-N 0 0 167.208 0.272 20 30 ACEDRN C[C@H]1C[N@H+](CCCC#N)C[C@H]1C(=O)[O-] 251942270 601522213 /nfs/dbraw/zinc/52/22/13/601522213.db2.gz ZRVCIGBKFDOIOU-DTWKUNHWSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@@H]1C[N@H+](CCCC#N)C[C@H]1C(=O)[O-] 235360334 601522325 /nfs/dbraw/zinc/52/23/25/601522325.db2.gz ZRVCIGBKFDOIOU-RKDXNWHRSA-N 0 0 196.250 0.943 20 30 ACEDRN C[C@H]1C[N@H+](CCC#N)C[C@@H]1C(=O)[O-] 82557827 601531930 /nfs/dbraw/zinc/53/19/30/601531930.db2.gz USKMLHMSLWWURU-YUMQZZPRSA-N 0 0 182.223 0.553 20 30 ACEDRN C[C@H]1C[N@H+](CCC#N)C[C@H]1C(=O)[O-] 251879906 601532103 /nfs/dbraw/zinc/53/21/03/601532103.db2.gz USKMLHMSLWWURU-JGVFFNPUSA-N 0 0 182.223 0.553 20 30 ACEDRN C[C@@H]1C[N@H+](CCC#N)C[C@H]1C(=O)[O-] 235358568 601532146 /nfs/dbraw/zinc/53/21/46/601532146.db2.gz USKMLHMSLWWURU-HTQZYQBOSA-N 0 0 182.223 0.553 20 30 ACEDRN C[C@@H]1C[N@H+](CCC#N)C[C@@H]1C(=O)[O-] 82557826 601532186 /nfs/dbraw/zinc/53/21/86/601532186.db2.gz USKMLHMSLWWURU-SFYZADRCSA-N 0 0 182.223 0.553 20 30 ACEDRN CC#CC[N@H+]1C[C@@H](C(=O)[O-])[C@@H](C)C1 82557701 601535986 /nfs/dbraw/zinc/53/59/86/601535986.db2.gz RSHQPMKQOHKNRL-DTWKUNHWSA-N 0 0 181.235 0.662 20 30 ACEDRN CC#CC[N@@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1 82557702 601536243 /nfs/dbraw/zinc/53/62/43/601536243.db2.gz RSHQPMKQOHKNRL-RKDXNWHRSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CC[N@H+]1CCSC[C@@H]1CC(=O)[O-] 85611759 601889723 /nfs/dbraw/zinc/88/97/23/601889723.db2.gz CVLUMHPEQKPPFT-QMMMGPOBSA-N 0 0 199.275 0.512 20 30 ACEDRN C#CC[N@H+]1CCSC[C@H]1CC(=O)[O-] 85611763 601889931 /nfs/dbraw/zinc/88/99/31/601889931.db2.gz CVLUMHPEQKPPFT-MRVPVSSYSA-N 0 0 199.275 0.512 20 30 ACEDRN C#CC[NH2+][C@H](C(=O)[O-])[C@@H](C)CC 51963727 602247214 /nfs/dbraw/zinc/24/72/14/602247214.db2.gz IFKLQECCWVWWID-YUMQZZPRSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC 51963731 602247227 /nfs/dbraw/zinc/24/72/27/602247227.db2.gz IFKLQECCWVWWID-JGVFFNPUSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CC[NH2+][C@H](C(=O)[O-])[C@H](C)CC 51963726 602247132 /nfs/dbraw/zinc/24/71/32/602247132.db2.gz IFKLQECCWVWWID-SFYZADRCSA-N 0 0 169.224 0.709 20 30 ACEDRN C#CC[NH2+][C@@H](C(=O)[O-])[C@H](C)CC 51963729 602247343 /nfs/dbraw/zinc/24/73/43/602247343.db2.gz IFKLQECCWVWWID-HTQZYQBOSA-N 0 0 169.224 0.709 20 30 ACEDRN C[C@@H](CC#N)[N@H+](C)CCC(=O)[O-] 63087165 602329034 /nfs/dbraw/zinc/32/90/34/602329034.db2.gz RBIZIURGUWJYLX-ZETCQYMHSA-N 0 0 170.212 0.695 20 30 ACEDRN C[C@H](CC#N)[N@H+](C)CCC(=O)[O-] 63087166 602329247 /nfs/dbraw/zinc/32/92/47/602329247.db2.gz RBIZIURGUWJYLX-SSDOTTSWSA-N 0 0 170.212 0.695 20 30 ACEDRN C#CC[NH2+]C(C)(C)CC(=O)[O-] 694035309 604440403 /nfs/dbraw/zinc/44/04/03/604440403.db2.gz ZWIYTSPQAZBXSZ-UHFFFAOYSA-N 0 0 155.197 0.463 20 30 ACEDRN CC#CC[NH2+]C(C)(C)CC(=O)[O-] 703311132 604442813 /nfs/dbraw/zinc/44/28/13/604442813.db2.gz FFNSEKAFHKZPGL-UHFFFAOYSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CC[N@@H+](C)C1(C(=O)[O-])CCCC1 307153611 604454406 /nfs/dbraw/zinc/45/44/06/604454406.db2.gz CKGMGSBUZTYXMB-UHFFFAOYSA-N 0 0 181.235 0.949 20 30 ACEDRN CC#CC[NH2+]C1(C(=O)[O-])CCCC1 738503606 604476234 /nfs/dbraw/zinc/47/62/34/604476234.db2.gz UPZGCCBXBDESPL-UHFFFAOYSA-N 0 0 181.235 0.997 20 30 ACEDRN C=CC[NH2+][C@@](C)(COC)C(=O)[O-] 53173882 604615881 /nfs/dbraw/zinc/61/58/81/604615881.db2.gz QITJYYRJLRTLQN-QMMMGPOBSA-N 0 0 173.212 0.252 20 30 ACEDRN C=C(C)C[NH2+][C@@](C)(COC)C(=O)[O-] 328559825 604615949 /nfs/dbraw/zinc/61/59/49/604615949.db2.gz FDZRAQKIKLSSHE-VIFPVBQESA-N 0 0 187.239 0.642 20 30 ACEDRN C=C(C)C[NH2+][C@](C)(COC)C(=O)[O-] 328559824 604616041 /nfs/dbraw/zinc/61/60/41/604616041.db2.gz FDZRAQKIKLSSHE-SECBINFHSA-N 0 0 187.239 0.642 20 30 ACEDRN C=CC[NH2+][C@](C)(COC)C(=O)[O-] 53173881 604616159 /nfs/dbraw/zinc/61/61/59/604616159.db2.gz QITJYYRJLRTLQN-MRVPVSSYSA-N 0 0 173.212 0.252 20 30 ACEDRN C#CC[NH2+][C@@H](CCCC)C(=O)[O-] 51963722 604870445 /nfs/dbraw/zinc/87/04/45/604870445.db2.gz PDEDUKPXPWCZQO-QMMMGPOBSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CC[NH2+][C@H](CCCC)C(=O)[O-] 51963724 604870669 /nfs/dbraw/zinc/87/06/69/604870669.db2.gz PDEDUKPXPWCZQO-MRVPVSSYSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CCC[N@H+]1CC[C@@](C)(C(=O)[O-])C1 62936059 604919367 /nfs/dbraw/zinc/91/93/67/604919367.db2.gz PQNOSBULRPLBKX-SNVBAGLBSA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCC[N@H+]1C[C@@H](C)[C@@H](C(=O)[O-])C1 82557705 604919560 /nfs/dbraw/zinc/91/95/60/604919560.db2.gz FLWWJISTIYRZAL-BDAKNGLRSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CCC[N@@H+]1CCO[C@@H](CC(=O)[O-])C1 85617963 604919562 /nfs/dbraw/zinc/91/95/62/604919562.db2.gz PGDIKKIALXEABA-VIFPVBQESA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCC[N@@H+](CCOC)CCC(=O)[O-] 697540150 604919572 /nfs/dbraw/zinc/91/95/72/604919572.db2.gz QVCFFRGPPGHMEQ-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN C#CCC[N@H+]1CC[C@](C)(C(=O)[O-])C1 62936058 604919641 /nfs/dbraw/zinc/91/96/41/604919641.db2.gz PQNOSBULRPLBKX-JTQLQIEISA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCC[NH2+]C(C)(C)C(=O)[O-] 83644101 604919693 /nfs/dbraw/zinc/91/96/93/604919693.db2.gz ODDYETBTHVYTJI-UHFFFAOYSA-N 0 0 155.197 0.463 20 30 ACEDRN C#CCC[N@H+]1C[C@H](C)[C@@H](C(=O)[O-])C1 82557706 604919968 /nfs/dbraw/zinc/91/99/68/604919968.db2.gz FLWWJISTIYRZAL-IUCAKERBSA-N 0 0 181.235 0.662 20 30 ACEDRN C#CCC[N@@H+]1CCO[C@H](CC(=O)[O-])C1 85617961 604920053 /nfs/dbraw/zinc/92/00/53/604920053.db2.gz PGDIKKIALXEABA-SECBINFHSA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCC[NH2+]C(C)(C)CC(=O)[O-] 694033632 604921568 /nfs/dbraw/zinc/92/15/68/604921568.db2.gz MYINMACGNIMLIS-UHFFFAOYSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CCOCC[N@@H+](C)[C@@H](C)C(=O)[O-] 308325096 604935578 /nfs/dbraw/zinc/93/55/78/604935578.db2.gz FEDLFERPMDEMGT-QMMMGPOBSA-N 0 0 185.223 0.041 20 30 ACEDRN C#CCOCC[N@@H+](C)[C@H](C)C(=O)[O-] 308325095 604935801 /nfs/dbraw/zinc/93/58/01/604935801.db2.gz FEDLFERPMDEMGT-MRVPVSSYSA-N 0 0 185.223 0.041 20 30 ACEDRN C=C(CC)C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-] 253092122 605013483 /nfs/dbraw/zinc/01/34/83/605013483.db2.gz KMKUDTYIEBVKOD-BDAKNGLRSA-N 0 0 199.250 0.472 20 30 ACEDRN C#CCC[NH2+][C@H](C(=O)[O-])C1CC1 54523159 605065164 /nfs/dbraw/zinc/06/51/64/605065164.db2.gz PEEQWYLAGHLNIN-QMMMGPOBSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CCC[NH2+][C@@H](C(=O)[O-])C1CC1 54523160 605065573 /nfs/dbraw/zinc/06/55/73/605065573.db2.gz PEEQWYLAGHLNIN-MRVPVSSYSA-N 0 0 167.208 0.463 20 30 ACEDRN C#CCCC[NH2+][C@@H](C(=O)[O-])C1CC1 163159133 605065602 /nfs/dbraw/zinc/06/56/02/605065602.db2.gz YTTSMEPDTAACDP-SECBINFHSA-N 0 0 181.235 0.853 20 30 ACEDRN C#CCCC[NH2+][C@H](C(=O)[O-])C1CC1 163159040 605065612 /nfs/dbraw/zinc/06/56/12/605065612.db2.gz YTTSMEPDTAACDP-VIFPVBQESA-N 0 0 181.235 0.853 20 30 ACEDRN CC#CC[NH2+][C@@H](C(=O)[O-])C1CC1 54522129 605066735 /nfs/dbraw/zinc/06/67/35/605066735.db2.gz MOIMISPHEWRDJQ-MRVPVSSYSA-N 0 0 167.208 0.463 20 30 ACEDRN CC#CC[NH2+][C@H](C(=O)[O-])C1CC1 54522128 605066886 /nfs/dbraw/zinc/06/68/86/605066886.db2.gz MOIMISPHEWRDJQ-QMMMGPOBSA-N 0 0 167.208 0.463 20 30 ACEDRN C=CCOCC[NH2+][C@@H](C(=O)[O-])C1CC1 379497710 605067869 /nfs/dbraw/zinc/06/78/69/605067869.db2.gz CFCRQSDLDGKBQU-SECBINFHSA-N 0 0 199.250 0.642 20 30 ACEDRN C=CCOCC[NH2+][C@H](C(=O)[O-])C1CC1 379497711 605068132 /nfs/dbraw/zinc/06/81/32/605068132.db2.gz CFCRQSDLDGKBQU-VIFPVBQESA-N 0 0 199.250 0.642 20 30 ACEDRN C#CC[N@@H+](CC)[C@H](C(=O)[O-])C1CC1 382480039 605129452 /nfs/dbraw/zinc/12/94/52/605129452.db2.gz NNRDQAVXUASYGU-VIFPVBQESA-N 0 0 181.235 0.805 20 30 ACEDRN C#CC[N@@H+](CC)[C@@H](C(=O)[O-])C1CC1 382480032 605129958 /nfs/dbraw/zinc/12/99/58/605129958.db2.gz NNRDQAVXUASYGU-SECBINFHSA-N 0 0 181.235 0.805 20 30 ACEDRN C#CCCC[N@@H+]1CCO[C@@H](C(=O)[O-])C1 163157309 605201501 /nfs/dbraw/zinc/20/15/01/605201501.db2.gz HTNVMXNLZMONSV-SECBINFHSA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCCC[N@H+]1CC[C@@H](C(=O)[O-])C1 163160272 605199262 /nfs/dbraw/zinc/19/92/62/605199262.db2.gz XOZAEAOPBXEVBT-SECBINFHSA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCCC[N@H+]1CC[C@H](C(=O)[O-])C1 163160141 605199288 /nfs/dbraw/zinc/19/92/88/605199288.db2.gz XOZAEAOPBXEVBT-VIFPVBQESA-N 0 0 181.235 0.806 20 30 ACEDRN C#CCCC[NH2+]C(C)(C)C(=O)[O-] 163164502 605201387 /nfs/dbraw/zinc/20/13/87/605201387.db2.gz DYRGKBXRRIGMAB-UHFFFAOYSA-N 0 0 169.224 0.853 20 30 ACEDRN C#CCCC[N@@H+]1CCO[C@H](C(=O)[O-])C1 163157178 605201557 /nfs/dbraw/zinc/20/15/57/605201557.db2.gz HTNVMXNLZMONSV-VIFPVBQESA-N 0 0 197.234 0.185 20 30 ACEDRN C#CCCC[N@@H+](CC)CC(=O)[O-] 163155343 605201661 /nfs/dbraw/zinc/20/16/61/605201661.db2.gz AXDBBJVUMAMGNO-UHFFFAOYSA-N 0 0 169.224 0.806 20 30 ACEDRN C#CCCC[N@H+]1CCC[C@@H]1C(=O)[O-] 163152015 605202037 /nfs/dbraw/zinc/20/20/37/605202037.db2.gz UZLSDJYTGOKWFC-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN C#CCCC[N@@H+](CC(=O)[O-])C1CC1 163154822 605204632 /nfs/dbraw/zinc/20/46/32/605204632.db2.gz GFJPSJTVDRFXAE-UHFFFAOYSA-N 0 0 181.235 0.949 20 30 ACEDRN C#CCCC[N@H+]1CCC[C@H]1C(=O)[O-] 163152135 605204720 /nfs/dbraw/zinc/20/47/20/605204720.db2.gz UZLSDJYTGOKWFC-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN C[N@H+](CC(=O)[O-])CC1(C#N)CC1 709429443 605275545 /nfs/dbraw/zinc/27/55/45/605275545.db2.gz VCYYETYIGUDEGE-UHFFFAOYSA-N 0 0 168.196 0.307 20 30 ACEDRN CC(C)([NH2+]CC1(C#N)CC1)C(=O)[O-] 691544065 605275965 /nfs/dbraw/zinc/27/59/65/605275965.db2.gz ICYLPCVKMPBKSF-UHFFFAOYSA-N 0 0 182.223 0.743 20 30 ACEDRN C#CC[N@H+]1CCCCC[C@@H]1C(=O)[O-] 80991900 605853080 /nfs/dbraw/zinc/85/30/80/605853080.db2.gz DMHGIGHUMMXPIJ-SECBINFHSA-N 0 0 181.235 0.949 20 30 ACEDRN C#CC[N@H+]1CCCCC[C@H]1C(=O)[O-] 80991901 605853142 /nfs/dbraw/zinc/85/31/42/605853142.db2.gz DMHGIGHUMMXPIJ-VIFPVBQESA-N 0 0 181.235 0.949 20 30 ACEDRN C=C(C)CCNC(=O)c1nnc[nH]1 395280734 410004928 /nfs/dbraw/zinc/00/49/28/410004928.db2.gz TVYMNYMROJSWGB-UHFFFAOYSA-N 0 0 180.211 0.501 20 30 ACEDRN COc1ccnc(/C(C)=N/N)c1 536953341 410049766 /nfs/dbraw/zinc/04/97/66/410049766.db2.gz JMHLLJCOLJVRIG-IZZDOVSWSA-N 0 0 165.196 0.773 20 30 ACEDRN C=CCOC[C@@H](CC[NH3+])CC(=O)[O-] 536953284 410050045 /nfs/dbraw/zinc/05/00/45/410050045.db2.gz JBSPWJAFXTZFNQ-QMMMGPOBSA-N 0 0 187.239 0.629 20 30 ACEDRN C[C@H](CF)Nc1cc(C#N)cnn1 575537798 410094793 /nfs/dbraw/zinc/09/47/93/410094793.db2.gz LDTLJFMIXRGHGP-ZCFIWIBFSA-N 0 0 180.186 1.118 20 30 ACEDRN C[C@@H](CF)Nc1cc(C#N)cnn1 575537797 410095216 /nfs/dbraw/zinc/09/52/16/410095216.db2.gz LDTLJFMIXRGHGP-LURJTMIESA-N 0 0 180.186 1.118 20 30 ACEDRN N#Cc1ccc(NC2CSC2)nc1 575549285 410098858 /nfs/dbraw/zinc/09/88/58/410098858.db2.gz KCFQAQOBMXKANI-UHFFFAOYSA-N 0 0 191.259 1.481 20 30 ACEDRN N#Cc1ccc(NC2CSC2)nn1 575549290 410099271 /nfs/dbraw/zinc/09/92/71/410099271.db2.gz KGPYJLCFLXLQSN-UHFFFAOYSA-N 0 0 192.247 0.876 20 30 ACEDRN N#Cc1cnnc(NC2CSC2)c1 575551618 410101120 /nfs/dbraw/zinc/10/11/20/410101120.db2.gz XAMQDGFNSRYZDQ-UHFFFAOYSA-N 0 0 192.247 0.876 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1cc[nH]n1 575579603 410110698 /nfs/dbraw/zinc/11/06/98/410110698.db2.gz WMIJVGJMZOWXEM-LURJTMIESA-N 0 0 178.195 0.898 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1cc[nH]n1 575579608 410111002 /nfs/dbraw/zinc/11/10/02/410111002.db2.gz WMIJVGJMZOWXEM-ZCFIWIBFSA-N 0 0 178.195 0.898 20 30 ACEDRN CCC(=O)N1CC[C@@H](NCCC#N)C1 591754194 410128524 /nfs/dbraw/zinc/12/85/24/410128524.db2.gz HKOPXPYHMRXOTE-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN C[C@@H](C#N)CNc1cc(C#N)cnn1 596143871 410130235 /nfs/dbraw/zinc/13/02/35/410130235.db2.gz WMONQXJGAROQFQ-ZETCQYMHSA-N 0 0 187.206 0.920 20 30 ACEDRN CCN(C[C@H](O)COC)[C@@H](C)C#N 595813159 410130311 /nfs/dbraw/zinc/13/03/11/410130311.db2.gz LJPBMDPGCHSUTD-IUCAKERBSA-N 0 0 186.255 0.228 20 30 ACEDRN C[C@H](C#N)N(CC#N)C1CC1 595713461 410130337 /nfs/dbraw/zinc/13/03/37/410130337.db2.gz JHBILVJNWKJHQJ-SSDOTTSWSA-N 0 0 149.197 0.886 20 30 ACEDRN CCN(C[C@H](O)COC)[C@H](C)C#N 595813157 410130348 /nfs/dbraw/zinc/13/03/48/410130348.db2.gz LJPBMDPGCHSUTD-BDAKNGLRSA-N 0 0 186.255 0.228 20 30 ACEDRN Cc1ccc(NC[C@@H](C)C#N)nn1 596143297 410130385 /nfs/dbraw/zinc/13/03/85/410130385.db2.gz RYDVOVJEEGKFEB-ZETCQYMHSA-N 0 0 176.223 1.357 20 30 ACEDRN CNC(=O)CN(C1CC1)[C@@H](C)C#N 595710462 410130392 /nfs/dbraw/zinc/13/03/92/410130392.db2.gz RSRJEQRXEQGWEK-ZETCQYMHSA-N 0 0 181.239 0.109 20 30 ACEDRN CNC(=O)CN(C1CC1)[C@H](C)C#N 595710456 410130413 /nfs/dbraw/zinc/13/04/13/410130413.db2.gz RSRJEQRXEQGWEK-SSDOTTSWSA-N 0 0 181.239 0.109 20 30 ACEDRN Cc1ccc(NCC2(C#N)CC2)nn1 596217054 410130438 /nfs/dbraw/zinc/13/04/38/410130438.db2.gz XTIFQSCYHQAORN-UHFFFAOYSA-N 0 0 188.234 1.501 20 30 ACEDRN CNC(=O)CCN(C1CC1)[C@H](C)C#N 595713279 410130487 /nfs/dbraw/zinc/13/04/87/410130487.db2.gz GXFCKKIAMQOFLP-MRVPVSSYSA-N 0 0 195.266 0.499 20 30 ACEDRN CNC(=O)CCN(C1CC1)[C@@H](C)C#N 595713280 410130497 /nfs/dbraw/zinc/13/04/97/410130497.db2.gz GXFCKKIAMQOFLP-QMMMGPOBSA-N 0 0 195.266 0.499 20 30 ACEDRN CCN(C[C@@H](O)COC)[C@@H](C)C#N 595813158 410130521 /nfs/dbraw/zinc/13/05/21/410130521.db2.gz LJPBMDPGCHSUTD-DTWKUNHWSA-N 0 0 186.255 0.228 20 30 ACEDRN C[C@@H](CC#N)Nc1cc(C#N)cnn1 596106187 410130556 /nfs/dbraw/zinc/13/05/56/410130556.db2.gz PUABALOPSWXXRL-ZETCQYMHSA-N 0 0 187.206 1.062 20 30 ACEDRN Cc1ccc(NC[C@H](C)C#N)nn1 596143295 410130720 /nfs/dbraw/zinc/13/07/20/410130720.db2.gz RYDVOVJEEGKFEB-SSDOTTSWSA-N 0 0 176.223 1.357 20 30 ACEDRN C[C@@H](CC#N)Nc1cnccn1 596107475 410130772 /nfs/dbraw/zinc/13/07/72/410130772.db2.gz XEEONJPFHAVSHR-ZETCQYMHSA-N 0 0 162.196 1.191 20 30 ACEDRN C[C@H](CC#N)Nc1cc(C#N)cnn1 596106186 410130799 /nfs/dbraw/zinc/13/07/99/410130799.db2.gz PUABALOPSWXXRL-SSDOTTSWSA-N 0 0 187.206 1.062 20 30 ACEDRN C[C@H](C#N)CNc1cc(C#N)cnn1 596143870 410130821 /nfs/dbraw/zinc/13/08/21/410130821.db2.gz WMONQXJGAROQFQ-SSDOTTSWSA-N 0 0 187.206 0.920 20 30 ACEDRN N#Cc1cnnc(NCC2(C#N)CC2)c1 596215905 410130862 /nfs/dbraw/zinc/13/08/62/410130862.db2.gz HVESXBWZTYOJDB-UHFFFAOYSA-N 0 0 199.217 1.064 20 30 ACEDRN C[C@@H](C#N)N(CC#N)C1CC1 595713462 410130869 /nfs/dbraw/zinc/13/08/69/410130869.db2.gz JHBILVJNWKJHQJ-ZETCQYMHSA-N 0 0 149.197 0.886 20 30 ACEDRN CC(F)(F)CNc1cc(C#N)cnn1 596243108 410130941 /nfs/dbraw/zinc/13/09/41/410130941.db2.gz GWGXLUBGDRIGEP-UHFFFAOYSA-N 0 0 198.176 1.415 20 30 ACEDRN N#CCCCNc1cc(C#N)cnn1 596191161 410130953 /nfs/dbraw/zinc/13/09/53/410130953.db2.gz JJOXOVYKQLSLRZ-UHFFFAOYSA-N 0 0 187.206 1.064 20 30 ACEDRN CCN(C[C@@H](O)COC)[C@H](C)C#N 595813160 410130966 /nfs/dbraw/zinc/13/09/66/410130966.db2.gz LJPBMDPGCHSUTD-RKDXNWHRSA-N 0 0 186.255 0.228 20 30 ACEDRN C[C@H](CC#N)Nc1cnccn1 596107474 410131001 /nfs/dbraw/zinc/13/10/01/410131001.db2.gz XEEONJPFHAVSHR-SSDOTTSWSA-N 0 0 162.196 1.191 20 30 ACEDRN N#C[C@@H](Sc1nc(N)n[nH]1)C1CC1 601068234 410133320 /nfs/dbraw/zinc/13/33/20/410133320.db2.gz BXELRNNWRFDJJV-RXMQYKEDSA-N 0 0 195.251 0.781 20 30 ACEDRN N#C[C@H](Sc1nc(N)n[nH]1)C1CC1 601068235 410133347 /nfs/dbraw/zinc/13/33/47/410133347.db2.gz BXELRNNWRFDJJV-YFKPBYRVSA-N 0 0 195.251 0.781 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1ccn(CC)n1 618043653 410143545 /nfs/dbraw/zinc/14/35/45/410143545.db2.gz MICGNBREVTUNAV-ZETCQYMHSA-N 0 0 195.222 0.388 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1ccn(CC)n1 618043652 410143556 /nfs/dbraw/zinc/14/35/56/410143556.db2.gz MICGNBREVTUNAV-SSDOTTSWSA-N 0 0 195.222 0.388 20 30 ACEDRN C=CCOCCNc1ncncc1C 641484523 410158576 /nfs/dbraw/zinc/15/85/76/410158576.db2.gz RZDWUMNIWNKFTH-UHFFFAOYSA-N 0 0 193.250 1.400 20 30 ACEDRN C=CCCNc1cc(CO)ccn1 641656900 410159658 /nfs/dbraw/zinc/15/96/58/410159658.db2.gz NFWXICYKORBORR-UHFFFAOYSA-N 0 0 178.235 1.562 20 30 ACEDRN CC#CC[C@@H](CO)Nc1cnccn1 645404263 410165800 /nfs/dbraw/zinc/16/58/00/410165800.db2.gz ZQPWQHNPZDPPPW-VIFPVBQESA-N 0 0 191.234 0.663 20 30 ACEDRN CC#CC[C@H](CO)Nc1cnccn1 645404262 410165979 /nfs/dbraw/zinc/16/59/79/410165979.db2.gz ZQPWQHNPZDPPPW-SECBINFHSA-N 0 0 191.234 0.663 20 30 ACEDRN C=C[C@@H](C)NC(=O)Cn1ccc(C)n1 649117053 410174353 /nfs/dbraw/zinc/17/43/53/410174353.db2.gz ZKMKXTUZAOCVAJ-MRVPVSSYSA-N 0 0 193.250 0.882 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C1(C)CC1 649186158 410174731 /nfs/dbraw/zinc/17/47/31/410174731.db2.gz SKOBKWRQFCJSNK-SECBINFHSA-N 0 0 195.262 0.677 20 30 ACEDRN C=C[C@H](C)NC(=O)Cn1ccc(C)n1 649117054 410174779 /nfs/dbraw/zinc/17/47/79/410174779.db2.gz ZKMKXTUZAOCVAJ-QMMMGPOBSA-N 0 0 193.250 0.882 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1C 649183383 410174936 /nfs/dbraw/zinc/17/49/36/410174936.db2.gz RQEKKDABIVUZHW-OPRDCNLKSA-N 0 0 195.262 0.533 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C1(C)CC1 649186159 410175019 /nfs/dbraw/zinc/17/50/19/410175019.db2.gz SKOBKWRQFCJSNK-VIFPVBQESA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@H]1C[C@@H]1C 649183380 410175571 /nfs/dbraw/zinc/17/55/71/410175571.db2.gz RQEKKDABIVUZHW-AEJSXWLSSA-N 0 0 195.262 0.533 20 30 ACEDRN C=CCCC(=O)N[C@@H](CO)CC#CC 649188908 410176361 /nfs/dbraw/zinc/17/63/61/410176361.db2.gz VEOHIDAQWPLKLM-SNVBAGLBSA-N 0 0 195.262 0.843 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C(C)(C)C 649190793 410176595 /nfs/dbraw/zinc/17/65/95/410176595.db2.gz DQWANINBDZKJHN-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C(C)C 649191374 410176754 /nfs/dbraw/zinc/17/67/54/410176754.db2.gz QSRWZHPWWILKIM-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C(C)C 649191375 410176806 /nfs/dbraw/zinc/17/68/06/410176806.db2.gz QSRWZHPWWILKIM-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C=CCCCCN1CCNC(=O)C1 649225156 410176815 /nfs/dbraw/zinc/17/68/15/410176815.db2.gz PDMHMUVYOSXTQY-UHFFFAOYSA-N 0 0 182.267 0.775 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C1CCC1 649193682 410176849 /nfs/dbraw/zinc/17/68/49/410176849.db2.gz KZEBWVUGOSNAAK-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C1CC1 649194881 410176954 /nfs/dbraw/zinc/17/69/54/410176954.db2.gz QUHVCULLPYCOKP-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)[C@H](C)CC 649191423 410177126 /nfs/dbraw/zinc/17/71/26/410177126.db2.gz SAUMWNHTVRBSEM-ZJUUUORDSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C1CCC1 649193681 410177262 /nfs/dbraw/zinc/17/72/62/410177262.db2.gz KZEBWVUGOSNAAK-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)CCC 649195001 410177314 /nfs/dbraw/zinc/17/73/14/410177314.db2.gz WATBGZXJHJYIPJ-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)CC1CC1 649191929 410177518 /nfs/dbraw/zinc/17/75/18/410177518.db2.gz ZUBUOWVGVXUCSL-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@H]1C[C@H]1C 649194902 410177534 /nfs/dbraw/zinc/17/75/34/410177534.db2.gz RQEKKDABIVUZHW-BBBLOLIVSA-N 0 0 195.262 0.533 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)CC 649195017 410177586 /nfs/dbraw/zinc/17/75/86/410177586.db2.gz WLDTYPAWZKIECF-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)CCC 649195002 410177590 /nfs/dbraw/zinc/17/75/90/410177590.db2.gz WATBGZXJHJYIPJ-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C=CCCC(=O)N[C@H](CO)CC#CC 649188907 410177658 /nfs/dbraw/zinc/17/76/58/410177658.db2.gz VEOHIDAQWPLKLM-JTQLQIEISA-N 0 0 195.262 0.843 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)C1CC1 649194882 410177663 /nfs/dbraw/zinc/17/76/63/410177663.db2.gz QUHVCULLPYCOKP-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)CC 649195018 410177669 /nfs/dbraw/zinc/17/76/69/410177669.db2.gz WLDTYPAWZKIECF-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C 649194903 410177736 /nfs/dbraw/zinc/17/77/36/410177736.db2.gz RQEKKDABIVUZHW-IVZWLZJFSA-N 0 0 195.262 0.533 20 30 ACEDRN C=CC(C)(C)C(=O)NC[C@@H](C)CO 649190424 410177797 /nfs/dbraw/zinc/17/77/97/410177797.db2.gz LHNKLMWXDOTYDH-MRVPVSSYSA-N 0 0 185.267 0.943 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)C(C)(C)C 649190792 410177836 /nfs/dbraw/zinc/17/78/36/410177836.db2.gz DQWANINBDZKJHN-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@H](C)CC 649191420 410177951 /nfs/dbraw/zinc/17/79/51/410177951.db2.gz SAUMWNHTVRBSEM-NXEZZACHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)CC(C)C 649195056 410178013 /nfs/dbraw/zinc/17/80/13/410178013.db2.gz XVVPNSBHLANOSR-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)[C@@H](C)CC 649191421 410178148 /nfs/dbraw/zinc/17/81/48/410178148.db2.gz SAUMWNHTVRBSEM-UWVGGRQHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)[C@@H](C)CC 649191422 410178327 /nfs/dbraw/zinc/17/83/27/410178327.db2.gz SAUMWNHTVRBSEM-VHSXEESVSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)CC1CC1 649191930 410178331 /nfs/dbraw/zinc/17/83/31/410178331.db2.gz ZUBUOWVGVXUCSL-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)CC(C)C 649195055 410178459 /nfs/dbraw/zinc/17/84/59/410178459.db2.gz XVVPNSBHLANOSR-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN C=CC(C)(C)C(=O)NC[C@H](C)CO 649190425 410178471 /nfs/dbraw/zinc/17/84/71/410178471.db2.gz LHNKLMWXDOTYDH-QMMMGPOBSA-N 0 0 185.267 0.943 20 30 ACEDRN CC#CCNC(=O)[C@H](CCC)OC 649260161 410183255 /nfs/dbraw/zinc/18/32/55/410183255.db2.gz ZEFAAERRGDHQNX-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)Cn1ccc(C)n1 649260071 410183277 /nfs/dbraw/zinc/18/32/77/410183277.db2.gz FLSJAULCJLBMSV-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN CC#CCNC(=O)[C@@H](CCC)OC 649260160 410184164 /nfs/dbraw/zinc/18/41/64/410184164.db2.gz ZEFAAERRGDHQNX-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)C1(C(=O)CC)CC1 649260094 410184382 /nfs/dbraw/zinc/18/43/82/410184382.db2.gz JUZHKIPAQBYCKZ-UHFFFAOYSA-N 0 0 193.246 0.885 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1C(=O)NCC#CC 649260125 410184394 /nfs/dbraw/zinc/18/43/94/410184394.db2.gz OVYKZHFPHLHILG-ZJUUUORDSA-N 0 0 193.246 0.717 20 30 ACEDRN C=C(C)CCNc1nccc(CO)n1 649423091 410196339 /nfs/dbraw/zinc/19/63/39/410196339.db2.gz JQQXHEVMCGWBLW-UHFFFAOYSA-N 0 0 193.250 0.769 20 30 ACEDRN C=C(C)CNC(=O)Cn1ccc(C)n1 649457018 410203558 /nfs/dbraw/zinc/20/35/58/410203558.db2.gz CJVDCMUEDKSRDL-UHFFFAOYSA-N 0 0 193.250 0.884 20 30 ACEDRN C=CCN(C)C(=O)Cn1ccc(C)n1 649456758 410204213 /nfs/dbraw/zinc/20/42/13/410204213.db2.gz XMENPXOLDOGQFS-UHFFFAOYSA-N 0 0 193.250 0.836 20 30 ACEDRN C=C[C@@H]1OCC[C@H]1Nc1cnccn1 649454091 410204513 /nfs/dbraw/zinc/20/45/13/410204513.db2.gz OSHKADVHDHYBTB-BDAKNGLRSA-N 0 0 191.234 0.654 20 30 ACEDRN C=CCCN(C)Cc1cn[nH]n1 649471433 410205120 /nfs/dbraw/zinc/20/51/20/410205120.db2.gz JQEIUKKALKSGFP-UHFFFAOYSA-N 0 0 166.228 0.813 20 30 ACEDRN C=CCN(CCOC)Cc1cn[nH]n1 649482874 410207667 /nfs/dbraw/zinc/20/76/67/410207667.db2.gz LQMDSJIBPKSOTP-UHFFFAOYSA-N 0 0 196.254 0.439 20 30 ACEDRN C=CCNC(=O)N[C@H](CO)CCF 649498737 410211956 /nfs/dbraw/zinc/21/19/56/410211956.db2.gz VRXIEYPKGZVKOY-ZETCQYMHSA-N 0 0 190.218 0.192 20 30 ACEDRN C=CCNC(=O)N[C@@H](CO)CCF 649498736 410212320 /nfs/dbraw/zinc/21/23/20/410212320.db2.gz VRXIEYPKGZVKOY-SSDOTTSWSA-N 0 0 190.218 0.192 20 30 ACEDRN C=CCNC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 649496543 410212326 /nfs/dbraw/zinc/21/23/26/410212326.db2.gz ZUXYSBJORLMRDD-HLTSFMKQSA-N 0 0 196.250 0.792 20 30 ACEDRN C=CCCCCn1c(=O)ncn1C 649550017 410214554 /nfs/dbraw/zinc/21/45/54/410214554.db2.gz IHOPBPPKZMAFBG-UHFFFAOYSA-N 0 0 181.239 0.938 20 30 ACEDRN CC#CCN(C)Cc1csnn1 649655407 410221003 /nfs/dbraw/zinc/22/10/03/410221003.db2.gz VFASDZAQKCWBPN-UHFFFAOYSA-N 0 0 181.264 0.993 20 30 ACEDRN CC#CCN(C)Cc1cnns1 649655378 410221989 /nfs/dbraw/zinc/22/19/89/410221989.db2.gz JCTHOESGEMPNCQ-UHFFFAOYSA-N 0 0 181.264 0.993 20 30 ACEDRN COCC#CCN(C(C)C)C1COC1 649694119 410224162 /nfs/dbraw/zinc/22/41/62/410224162.db2.gz IPGQEGWKNRYSBF-UHFFFAOYSA-N 0 0 197.278 0.745 20 30 ACEDRN CC#CCN(C1CC1)C1COC1 649696281 410225729 /nfs/dbraw/zinc/22/57/29/410225729.db2.gz MNZNAJYXXCGRJL-UHFFFAOYSA-N 0 0 165.236 0.873 20 30 ACEDRN COCC#CCN(C1CC1)C1COC1 649698138 410226821 /nfs/dbraw/zinc/22/68/21/410226821.db2.gz UARUVUSSIMEYKY-UHFFFAOYSA-N 0 0 195.262 0.499 20 30 ACEDRN CC#CCN(C)C(C)(C)C(N)=O 649709774 410230459 /nfs/dbraw/zinc/23/04/59/410230459.db2.gz RANDHHIGYBBNIS-UHFFFAOYSA-N 0 0 168.240 0.205 20 30 ACEDRN C=CCNC(=O)CN1CCOC[C@@H]1C 649737483 410234275 /nfs/dbraw/zinc/23/42/75/410234275.db2.gz SWORLLCTFHUGAO-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCNC(=O)CN1CC[C@@H](F)C1 649942998 410248003 /nfs/dbraw/zinc/24/80/03/410248003.db2.gz DOLOSYVJSGBUEU-MRVPVSSYSA-N 0 0 186.230 0.332 20 30 ACEDRN COCC#CCN1CC[C@@H](F)C1 649945463 410251880 /nfs/dbraw/zinc/25/18/80/410251880.db2.gz XAFZAGQKRVAKOU-SECBINFHSA-N 0 0 171.215 0.680 20 30 ACEDRN CCC#C[C@H](C)N1CC(=O)N[C@H](C)C1 650054060 410253455 /nfs/dbraw/zinc/25/34/55/410253455.db2.gz WFFSSMJGRMGVSZ-ZJUUUORDSA-N 0 0 194.278 0.609 20 30 ACEDRN CCC#C[C@@H](C)N1CC(=O)N[C@H](C)C1 650054056 410253549 /nfs/dbraw/zinc/25/35/49/410253549.db2.gz WFFSSMJGRMGVSZ-NXEZZACHSA-N 0 0 194.278 0.609 20 30 ACEDRN CCC#C[C@@H](C)N1CC(=O)N[C@@H](C)C1 650054059 410254077 /nfs/dbraw/zinc/25/40/77/410254077.db2.gz WFFSSMJGRMGVSZ-VHSXEESVSA-N 0 0 194.278 0.609 20 30 ACEDRN CCC#C[C@H](C)N1CC(=O)N[C@@H](C)C1 650054058 410254373 /nfs/dbraw/zinc/25/43/73/410254373.db2.gz WFFSSMJGRMGVSZ-UWVGGRQHSA-N 0 0 194.278 0.609 20 30 ACEDRN C=CCOCCN1CC(=O)N[C@H](C)C1 650054531 410256519 /nfs/dbraw/zinc/25/65/19/410256519.db2.gz ZZZVXHTXFAGNCD-SECBINFHSA-N 0 0 198.266 0.009 20 30 ACEDRN C=CCOCCN1CC(=O)N[C@@H](C)C1 650054532 410256595 /nfs/dbraw/zinc/25/65/95/410256595.db2.gz ZZZVXHTXFAGNCD-VIFPVBQESA-N 0 0 198.266 0.009 20 30 ACEDRN C=C(C)CCNS(=O)(=O)NC 650159306 410257529 /nfs/dbraw/zinc/25/75/29/410257529.db2.gz CQKPRXZUOKGFOD-UHFFFAOYSA-N 0 0 178.257 0.006 20 30 ACEDRN C=C(C)CCNS(=O)(=O)NCC 650160013 410258571 /nfs/dbraw/zinc/25/85/71/410258571.db2.gz ZWCPAGPQIICWON-UHFFFAOYSA-N 0 0 192.284 0.397 20 30 ACEDRN CC#CCN(CC(F)F)C[C@H](C)O 650181795 410258613 /nfs/dbraw/zinc/25/86/13/410258613.db2.gz MIFHVVBFMUOZNG-QMMMGPOBSA-N 0 0 191.221 0.958 20 30 ACEDRN CC#CCN(CC(F)F)C[C@@H](C)O 650181794 410261029 /nfs/dbraw/zinc/26/10/29/410261029.db2.gz MIFHVVBFMUOZNG-MRVPVSSYSA-N 0 0 191.221 0.958 20 30 ACEDRN C=CC(C)(C)CNS(=O)(=O)NC 650169930 410261087 /nfs/dbraw/zinc/26/10/87/410261087.db2.gz RQBNPVACLDOBOP-UHFFFAOYSA-N 0 0 192.284 0.252 20 30 ACEDRN COCC#CC[N@@H+]1C[C@@H](C)C[C@@H](O)C1 650330372 410263037 /nfs/dbraw/zinc/26/30/37/410263037.db2.gz ATJHMIHCOGIJEQ-WDEREUQCSA-N 0 0 197.278 0.339 20 30 ACEDRN C=C(CC)CNS(=O)(=O)NC 650311303 410263542 /nfs/dbraw/zinc/26/35/42/410263542.db2.gz IZZLMIQXPRBPOO-UHFFFAOYSA-N 0 0 178.257 0.006 20 30 ACEDRN C=C(CC)CNS(=O)(=O)NCC 650310662 410264465 /nfs/dbraw/zinc/26/44/65/410264465.db2.gz QZVOJJQMFLCDOW-UHFFFAOYSA-N 0 0 192.284 0.397 20 30 ACEDRN C=CCOCC(=O)N1CC[C@@H](F)C1 650589280 410272014 /nfs/dbraw/zinc/27/20/14/410272014.db2.gz KDHLMAYPBHFSKO-MRVPVSSYSA-N 0 0 187.214 0.759 20 30 ACEDRN C=CCOCC(=O)N1CC[C@H](F)C1 650589283 410272125 /nfs/dbraw/zinc/27/21/25/410272125.db2.gz KDHLMAYPBHFSKO-QMMMGPOBSA-N 0 0 187.214 0.759 20 30 ACEDRN C#CC1(O)CN(C(=O)c2ccoc2)C1 890521165 629652975 /nfs/dbraw/zinc/65/29/75/629652975.db2.gz XSUJTGBDJAGFEE-UHFFFAOYSA-N 0 0 191.186 0.100 20 30 ACEDRN Cn1nncc1CON=C1CCC1 307559670 629778088 /nfs/dbraw/zinc/77/80/88/629778088.db2.gz WZASWAHJLNSMSY-UHFFFAOYSA-N 0 0 180.211 0.872 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCCOC 308354302 629859806 /nfs/dbraw/zinc/85/98/06/629859806.db2.gz KFYPITIRQIVUEQ-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCCF 307946368 629967929 /nfs/dbraw/zinc/96/79/29/629967929.db2.gz JQPKVUULIZKKFM-SSDOTTSWSA-N 0 0 172.203 0.667 20 30 ACEDRN CC[C@@H](OC)C(=O)NCCC#N 308031900 629977571 /nfs/dbraw/zinc/97/75/71/629977571.db2.gz JELQVYKISACLKT-SSDOTTSWSA-N 0 0 170.212 0.441 20 30 ACEDRN C=CCN(C)CC(=O)NCC(C)C 388894558 538439052 /nfs/dbraw/zinc/43/90/52/538439052.db2.gz MBHQRNRQDNGTSU-UHFFFAOYSA-N 0 0 184.283 0.876 20 30 ACEDRN C#C[C@@H](CC)[NH2+][C@H](C=C)C(=O)[O-] 300770511 571909797 /nfs/dbraw/zinc/90/97/97/571909797.db2.gz AVQAAWYGZNLKPS-JGVFFNPUSA-N 0 0 167.208 0.627 20 30 ACEDRN C#CC(C)(C)NC(=O)CCCOC 82707638 572086769 /nfs/dbraw/zinc/08/67/69/572086769.db2.gz LXXNPTSQZLBOIZ-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@H](C)NCc1snnc1C 307569591 572628398 /nfs/dbraw/zinc/62/83/98/572628398.db2.gz WKCDWCRGVZIEHG-ZCFIWIBFSA-N 0 0 181.264 0.958 20 30 ACEDRN C#CC(=O)NCCC(=O)OC(C)C 308257999 573100817 /nfs/dbraw/zinc/10/08/17/573100817.db2.gz LZADYFWKSNDVFY-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)NC1CC1 308253170 573085565 /nfs/dbraw/zinc/08/55/65/573085565.db2.gz IWHBVPJLCCXMES-QMMMGPOBSA-N 0 0 180.251 0.219 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)NCC=C 308257584 573100657 /nfs/dbraw/zinc/10/06/57/573100657.db2.gz LRERQLDHMOOMJJ-VIFPVBQESA-N 0 0 180.251 0.242 20 30 ACEDRN C=C[C@H](COC)NCc1ncc[nH]1 308262916 573111217 /nfs/dbraw/zinc/11/12/17/573111217.db2.gz NOUBCCIMOCAZRM-MRVPVSSYSA-N 0 0 181.239 0.700 20 30 ACEDRN CON=CC(=O)N1CC(C(C)C)C1 308503930 573151157 /nfs/dbraw/zinc/15/11/57/573151157.db2.gz YFBCLRHZOZYPBQ-UHFFFAOYSA-N 0 0 184.239 0.733 20 30 ACEDRN C#CCN[C@@H](C(N)=O)c1ccccc1 308511385 573166893 /nfs/dbraw/zinc/16/68/93/573166893.db2.gz JUXHBJRTEFZCFX-SNVBAGLBSA-N 0 0 188.230 0.436 20 30 ACEDRN C#CCN(C)C(=O)NCCOCC 308300526 573168277 /nfs/dbraw/zinc/16/82/77/573168277.db2.gz KGNWPVUHYVCRAZ-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN C=C(C)COC(=O)[C@](C)(O)COC 308306348 573199829 /nfs/dbraw/zinc/19/98/29/573199829.db2.gz OFDPCUDSSGUCJA-SECBINFHSA-N 0 0 188.223 0.503 20 30 ACEDRN CO[C@H](C)C(C)=NN[C@H]1CCOC1 308306458 573199846 /nfs/dbraw/zinc/19/98/46/573199846.db2.gz OHHJBYNRJGHHQR-BDAKNGLRSA-N 0 0 186.255 0.776 20 30 ACEDRN CCOCC(=O)O[C@@H](C#N)COC 308304786 573200080 /nfs/dbraw/zinc/20/00/80/573200080.db2.gz MWVAIDXLDZSSGM-ZETCQYMHSA-N 0 0 187.195 0.105 20 30 ACEDRN C#CCNC(=O)NC[C@H](O)CCC 308306386 573200116 /nfs/dbraw/zinc/20/01/16/573200116.db2.gz OQPGAACBSJZATN-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN CON=Cc1cccc(C(N)=O)c1 388686291 573205749 /nfs/dbraw/zinc/20/57/49/573205749.db2.gz JUZOCGYEGLJMHM-UHFFFAOYSA-N 0 0 178.191 0.766 20 30 ACEDRN CN(C)C(=O)N1CCC[C@H](C#N)C1 85956403 573212970 /nfs/dbraw/zinc/21/29/70/573212970.db2.gz DMHPCPYSORVEEL-MRVPVSSYSA-N 0 0 181.239 0.904 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@@H](F)C1 689935218 573225885 /nfs/dbraw/zinc/22/58/85/573225885.db2.gz KJTXYPWFSGUDHJ-RNFRBKRXSA-N 0 0 170.187 0.716 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC[C@H](F)C1 689935219 573226026 /nfs/dbraw/zinc/22/60/26/573226026.db2.gz KJTXYPWFSGUDHJ-RQJHMYQMSA-N 0 0 170.187 0.716 20 30 ACEDRN C#CC[N@@H+](C)C[C@H](O)CCOCC 308311094 573226098 /nfs/dbraw/zinc/22/60/98/573226098.db2.gz RPQVHNJFXNVERR-SNVBAGLBSA-N 0 0 185.267 0.339 20 30 ACEDRN C=CCNC(=O)Cn1ccsc1=O 125955219 573229936 /nfs/dbraw/zinc/22/99/36/573229936.db2.gz JOOZXQGEIPDHAV-UHFFFAOYSA-N 0 0 198.247 0.212 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC[C@H](F)C1 689935209 573230306 /nfs/dbraw/zinc/23/03/06/573230306.db2.gz KJTXYPWFSGUDHJ-BQBZGAKWSA-N 0 0 170.187 0.716 20 30 ACEDRN C#CC(=O)N[C@@H](COCC)C(C)C 308314512 573230489 /nfs/dbraw/zinc/23/04/89/573230489.db2.gz VPEZGAFZSHSINU-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN C#CC(=O)NC[C@H](OC)C(F)(F)F 308316132 573237338 /nfs/dbraw/zinc/23/73/38/573237338.db2.gz WZJFBJFKEOPZQC-YFKPBYRVSA-N 0 0 195.140 0.313 20 30 ACEDRN C#CCCNC(=O)C[C@](C)(O)C=C 308322111 573247367 /nfs/dbraw/zinc/24/73/67/573247367.db2.gz BYZVBFZYDCDUGY-SNVBAGLBSA-N 0 0 181.235 0.453 20 30 ACEDRN C=CCOC(=O)[C@H]1CCCC(=O)N1 308326080 573247714 /nfs/dbraw/zinc/24/77/14/573247714.db2.gz GAJGILNSMQWLKY-SSDOTTSWSA-N 0 0 183.207 0.384 20 30 ACEDRN C#C[C@H](C)NCc1cn(C(C)C)nn1 308530763 573252038 /nfs/dbraw/zinc/25/20/38/573252038.db2.gz KTHILQKWSXIXKK-VIFPVBQESA-N 0 0 192.266 0.970 20 30 ACEDRN C[C@H](CNC(=O)CC#N)C[C@@H](C)O 308339064 573271598 /nfs/dbraw/zinc/27/15/98/573271598.db2.gz PWLSGKHQDBCOMT-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@@H](O)CCCn1cc(C#N)cn1 308338644 573271834 /nfs/dbraw/zinc/27/18/34/573271834.db2.gz PLGKYCGKNGWPLV-MRVPVSSYSA-N 0 0 179.223 0.916 20 30 ACEDRN C=C(Cl)CNC(=O)c1cncn1C 236074321 573272029 /nfs/dbraw/zinc/27/20/29/573272029.db2.gz LDRHBWHUKFNUMX-UHFFFAOYSA-N 0 0 199.641 0.902 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC1(C)CC1 308338727 573272230 /nfs/dbraw/zinc/27/22/30/573272230.db2.gz PPQIPMPALMAMMQ-SNVBAGLBSA-N 0 0 183.251 0.982 20 30 ACEDRN C[C@@H](O)C[C@@H](C)CNC(=O)CC#N 308339060 573273828 /nfs/dbraw/zinc/27/38/28/573273828.db2.gz PWLSGKHQDBCOMT-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN C[C@H](O)C[C@@H](C)CNC(=O)CC#N 308339067 573273881 /nfs/dbraw/zinc/27/38/81/573273881.db2.gz PWLSGKHQDBCOMT-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@]1(O)CCC[C@H]1OC 238324735 573291642 /nfs/dbraw/zinc/29/16/42/573291642.db2.gz RIYZGTUGVQOLQT-SFYZADRCSA-N 0 0 140.182 0.550 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccn(C)c1 393582059 573295620 /nfs/dbraw/zinc/29/56/20/573295620.db2.gz JNBJFBIHZCVGAB-QMMMGPOBSA-N 0 0 181.239 0.329 20 30 ACEDRN C[C@H](CO)NN=Cc1ccn(C)c1 393582058 573295789 /nfs/dbraw/zinc/29/57/89/573295789.db2.gz JNBJFBIHZCVGAB-MRVPVSSYSA-N 0 0 181.239 0.329 20 30 ACEDRN Cc1nc(C#N)cc(N(C)CCO)n1 307035772 573298433 /nfs/dbraw/zinc/29/84/33/573298433.db2.gz VUCXGYMIWMCHBI-UHFFFAOYSA-N 0 0 192.222 0.085 20 30 ACEDRN N#Cc1ccc(N[C@@H]2CC[C@H]2O)nn1 307038850 573298494 /nfs/dbraw/zinc/29/84/94/573298494.db2.gz PRBGDZGHXMZGKB-HTQZYQBOSA-N 0 0 190.206 0.283 20 30 ACEDRN CC[S@](=O)CCNCCC#N 217331497 573298596 /nfs/dbraw/zinc/29/85/96/573298596.db2.gz HQOUXAVGEPHTDZ-NSHDSACASA-N 0 0 174.269 0.258 20 30 ACEDRN C[C@H](CC#N)[NH2+]CCC(=O)[O-] 238448885 573299294 /nfs/dbraw/zinc/29/92/94/573299294.db2.gz JPIXAXQROCUGJG-ZCFIWIBFSA-N 0 0 156.185 0.353 20 30 ACEDRN COCCC(=O)n1ncc(C#N)c1N 308547856 573302184 /nfs/dbraw/zinc/30/21/84/573302184.db2.gz WGPAUQFWVJOPIX-UHFFFAOYSA-N 0 0 194.194 0.014 20 30 ACEDRN N#CCCCNC(=O)C(F)F 236135079 573303291 /nfs/dbraw/zinc/30/32/91/573303291.db2.gz VIBOBKKKWWTFGG-UHFFFAOYSA-N 0 0 162.139 0.671 20 30 ACEDRN CC(=NNC1CC1)c1cnn(C)c1 308348558 573324346 /nfs/dbraw/zinc/32/43/46/573324346.db2.gz WZPKEKFXKFVZLK-UHFFFAOYSA-N 0 0 178.239 0.896 20 30 ACEDRN C#CCCCC[NH2+]Cc1cnn(C)n1 308552732 573325261 /nfs/dbraw/zinc/32/52/61/573325261.db2.gz YDBXHVMJDFJCEN-UHFFFAOYSA-N 0 0 192.266 0.708 20 30 ACEDRN C=C[C@H]1CC[C@H]1O 117208060 573328869 /nfs/dbraw/zinc/32/88/69/573328869.db2.gz SCAOLGUYHGBWLM-NTSWFWBYSA-N 0 0 98.145 0.943 20 30 ACEDRN C=CC[C@H](C)[C@H]([NH3+])C(=O)[O-] 117158879 573329140 /nfs/dbraw/zinc/32/91/40/573329140.db2.gz FAQNEUQXEJMKEU-WDSKDSINSA-N 0 0 143.186 0.611 20 30 ACEDRN C#CCCCCC(=O)N[C@@H](C)C(N)=O 308560556 573334387 /nfs/dbraw/zinc/33/43/87/573334387.db2.gz XAQPMEPVPZFLBE-QMMMGPOBSA-N 0 0 196.250 0.170 20 30 ACEDRN C[C@@H](C#N)OCCN1CCOC[C@@H]1C 308560029 573334819 /nfs/dbraw/zinc/33/48/19/573334819.db2.gz VHTAISHYCPBQBV-UWVGGRQHSA-N 0 0 198.266 0.636 20 30 ACEDRN C#C[C@H](C)NC(=O)CCC(C)(C)O 308345190 573337795 /nfs/dbraw/zinc/33/77/95/573337795.db2.gz UTGRYEPOGGMECF-QMMMGPOBSA-N 0 0 183.251 0.675 20 30 ACEDRN C=CCNC(=O)CC1(O)CCCC1 308357724 573347615 /nfs/dbraw/zinc/34/76/15/573347615.db2.gz BXLWKAFMRZBREV-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C#CCCOC(=O)CC1(CO)CC1 308358261 573348549 /nfs/dbraw/zinc/34/85/49/573348549.db2.gz BOUDKHXYKGQGSH-UHFFFAOYSA-N 0 0 182.219 0.716 20 30 ACEDRN O=C1CNC(=O)N1N=Cc1ccco1 308367821 573362242 /nfs/dbraw/zinc/36/22/42/573362242.db2.gz MLLPSDCZQBCZOS-UHFFFAOYSA-N 0 0 193.162 0.165 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](CC)CO 308369868 573366015 /nfs/dbraw/zinc/36/60/15/573366015.db2.gz PSLHYPVARVZTSI-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN Cc1ncoc1C(=O)N(C)CC#N 93232563 573370233 /nfs/dbraw/zinc/37/02/33/573370233.db2.gz PRCIUBUCKUSCMY-UHFFFAOYSA-N 0 0 179.179 0.579 20 30 ACEDRN C#CCNC(=O)N(CC)CCCO 308374134 573371436 /nfs/dbraw/zinc/37/14/36/573371436.db2.gz RLDXXWXASGZOAA-UHFFFAOYSA-N 0 0 184.239 0.034 20 30 ACEDRN O=C[C@H]1CCCn2cncc21 107157373 573378994 /nfs/dbraw/zinc/37/89/94/573378994.db2.gz JGKYJGPSOKGSQS-SSDOTTSWSA-N 0 0 150.181 0.959 20 30 ACEDRN CON=CC(=O)N=c1sccn1C 308371850 573379063 /nfs/dbraw/zinc/37/90/63/573379063.db2.gz QNYZQYXPAAQELT-UHFFFAOYSA-N 0 0 199.235 0.146 20 30 ACEDRN CON=CC(=O)NCCCCC#N 308373072 573386198 /nfs/dbraw/zinc/38/61/98/573386198.db2.gz QXOGBGJBNLWDEX-UHFFFAOYSA-N 0 0 183.211 0.429 20 30 ACEDRN C=CCCC(=O)O[C@H](CC)C(N)=O 308373089 573388458 /nfs/dbraw/zinc/38/84/58/573388458.db2.gz QYINUQWBXYVDKV-SSDOTTSWSA-N 0 0 185.223 0.760 20 30 ACEDRN COC(=O)[C@H](C)N[C@H]1CC[C@H](C#N)C1 308572163 573399357 /nfs/dbraw/zinc/39/93/57/573399357.db2.gz CIHBHXLJVOFDAK-CIUDSAMLSA-N 0 0 196.250 0.830 20 30 ACEDRN COC(=O)[C@H](C)N[C@@H]1CC[C@H](C#N)C1 308572167 573399641 /nfs/dbraw/zinc/39/96/41/573399641.db2.gz CIHBHXLJVOFDAK-XHNCKOQMSA-N 0 0 196.250 0.830 20 30 ACEDRN C#CCONC(=O)C[C@@H]1CCCCO1 308571268 573399755 /nfs/dbraw/zinc/39/97/55/573399755.db2.gz KJSFWPRSWHLOHD-VIFPVBQESA-N 0 0 197.234 0.627 20 30 ACEDRN C#CCONC(=O)C[C@H]1CCCCO1 308571267 573399927 /nfs/dbraw/zinc/39/99/27/573399927.db2.gz KJSFWPRSWHLOHD-SECBINFHSA-N 0 0 197.234 0.627 20 30 ACEDRN C[C@H](C#N)OCCn1ncccc1=O 308578080 573412634 /nfs/dbraw/zinc/41/26/34/573412634.db2.gz ILJLREWTNKNLOX-MRVPVSSYSA-N 0 0 193.206 0.172 20 30 ACEDRN CNc1cccc(/C(N)=N/O)c1 83119247 573413066 /nfs/dbraw/zinc/41/30/66/573413066.db2.gz SFNVKFJJLKDDBF-UHFFFAOYSA-N 0 0 165.196 0.823 20 30 ACEDRN CC[C@H](CC#N)NCc1nncn1C 50417743 573416648 /nfs/dbraw/zinc/41/66/48/573416648.db2.gz ALLZDCJELHYMPZ-MRVPVSSYSA-N 0 0 193.254 0.597 20 30 ACEDRN C#CCCCNC(=O)NC[C@H](C)O 308381043 573419687 /nfs/dbraw/zinc/41/96/87/573419687.db2.gz QJZZHCYYGMUHQG-QMMMGPOBSA-N 0 0 184.239 0.080 20 30 ACEDRN C=CC[N@@H+](CCSC)CC(=O)[O-] 129903787 573419735 /nfs/dbraw/zinc/41/97/35/573419735.db2.gz GVZURFLQMYHNLB-UHFFFAOYSA-N 0 0 189.280 0.922 20 30 ACEDRN C#C[C@H](C)CCO 34245916 573419885 /nfs/dbraw/zinc/41/98/85/573419885.db2.gz RRURBGUJFHZKAL-LURJTMIESA-N 0 0 98.145 0.638 20 30 ACEDRN C#CCO[N-]C(=O)C[N@@H+](C)CCC 308381265 573420669 /nfs/dbraw/zinc/42/06/69/573420669.db2.gz UVTASLFRUFTXEY-UHFFFAOYSA-N 0 0 184.239 0.009 20 30 ACEDRN CON=CC(=O)N[C@@H](C)C1CCC1 308389385 573424292 /nfs/dbraw/zinc/42/42/92/573424292.db2.gz YXHIEFDLGBKFJB-ZETCQYMHSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCN(CC)C(=O)CCC(C)=O 130162776 573457168 /nfs/dbraw/zinc/45/71/68/573457168.db2.gz QXCBBSCITIKYMU-UHFFFAOYSA-N 0 0 181.235 0.837 20 30 ACEDRN N#Cc1cnn(C[C@@H](O)CF)c1 306638536 573468373 /nfs/dbraw/zinc/46/83/73/573468373.db2.gz NFFAWPUFAWOVCD-ZETCQYMHSA-N 0 0 169.159 0.085 20 30 ACEDRN C=C(C)COC(=O)c1nccnc1N 308583582 573468775 /nfs/dbraw/zinc/46/87/75/573468775.db2.gz QORLXFVMLUFEKZ-UHFFFAOYSA-N 0 0 193.206 0.792 20 30 ACEDRN C=C[C@H](CO)NCc1nnc(C)o1 717445522 573470189 /nfs/dbraw/zinc/47/01/89/573470189.db2.gz DHSKVISXWQHJIM-SSDOTTSWSA-N 0 0 183.211 0.015 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](C)OCC 308391530 573473360 /nfs/dbraw/zinc/47/33/60/573473360.db2.gz ZSHILUYLYHUENJ-RKDXNWHRSA-N 0 0 183.251 0.892 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](CC)CO 308391610 573473847 /nfs/dbraw/zinc/47/38/47/573473847.db2.gz ZXMSKXWLJTXSHL-MRVPVSSYSA-N 0 0 183.251 0.533 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](C)OCC 308391529 573474018 /nfs/dbraw/zinc/47/40/18/573474018.db2.gz ZSHILUYLYHUENJ-IUCAKERBSA-N 0 0 183.251 0.892 20 30 ACEDRN C=C[C@@H](COC)NCc1ccn(C)n1 308585198 573474673 /nfs/dbraw/zinc/47/46/73/573474673.db2.gz IBQNSALFSYIGHJ-VIFPVBQESA-N 0 0 195.266 0.711 20 30 ACEDRN C=CCNN=Cc1c(C)cnn1C 308392520 573475768 /nfs/dbraw/zinc/47/57/68/573475768.db2.gz ZJYRKRUTASBQOU-UHFFFAOYSA-N 0 0 178.239 0.838 20 30 ACEDRN C#CCCCNS(=O)(=O)CCC#C 308397464 573494048 /nfs/dbraw/zinc/49/40/48/573494048.db2.gz FWPPJJHUWYUUPU-UHFFFAOYSA-N 0 0 199.275 0.343 20 30 ACEDRN C=CCNN=Cc1cn(C)[nH]c1=O 308399104 573500516 /nfs/dbraw/zinc/50/05/16/573500516.db2.gz HDEMHGUDFFGRAU-UHFFFAOYSA-N 0 0 180.211 0.235 20 30 ACEDRN O=C[C@H]1CCn2ncnc2C1 107325152 573509060 /nfs/dbraw/zinc/50/90/60/573509060.db2.gz WOVDCCKWHXHBDC-LURJTMIESA-N 0 0 151.169 0.039 20 30 ACEDRN C=CCNC(=O)[C@H](CC)CO 258775493 573554908 /nfs/dbraw/zinc/55/49/08/573554908.db2.gz QAUNPEAIVDAKMD-SSDOTTSWSA-N 0 0 157.213 0.307 20 30 ACEDRN C=C[C@@H](COC)NCc1cn(C)nn1 308620669 573555015 /nfs/dbraw/zinc/55/50/15/573555015.db2.gz SXQWGMSGIOEUKG-QMMMGPOBSA-N 0 0 196.254 0.106 20 30 ACEDRN C=CCNC(=O)[C@@H](CC)CO 258775495 573555393 /nfs/dbraw/zinc/55/53/93/573555393.db2.gz QAUNPEAIVDAKMD-ZETCQYMHSA-N 0 0 157.213 0.307 20 30 ACEDRN C#CCNC(=O)[C@H]1CCC(=O)C1 145280665 573577259 /nfs/dbraw/zinc/57/72/59/573577259.db2.gz MDRYQWKLZKVUQU-ZETCQYMHSA-N 0 0 165.192 0.105 20 30 ACEDRN C#CCNC(=O)NCCSCC#C 308401448 573577286 /nfs/dbraw/zinc/57/72/86/573577286.db2.gz IPTZDJINUPMVBL-UHFFFAOYSA-N 0 0 196.275 0.285 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)C=NOC 308403927 573583889 /nfs/dbraw/zinc/58/38/89/573583889.db2.gz IQBUGDWKJKDICA-ZETCQYMHSA-N 0 0 183.211 0.427 20 30 ACEDRN C#CCNC(=O)OC[C@H]1CCCO1 308402264 573583992 /nfs/dbraw/zinc/58/39/92/573583992.db2.gz JGVSMPRDDYEGOB-MRVPVSSYSA-N 0 0 183.207 0.525 20 30 ACEDRN C=C[C@H](CO)NC(=O)C[C@H]1CCOC1 717500921 573586505 /nfs/dbraw/zinc/58/65/05/573586505.db2.gz AJCQEHJACLBOBV-RKDXNWHRSA-N 0 0 199.250 0.076 20 30 ACEDRN C=C[C@H](CO)NC(=O)C[C@@H]1CCOC1 717500919 573587562 /nfs/dbraw/zinc/58/75/62/573587562.db2.gz AJCQEHJACLBOBV-DTWKUNHWSA-N 0 0 199.250 0.076 20 30 ACEDRN CC[C@@H](C)NN=C1C(=O)OC[C@@H]1C 308404944 573587972 /nfs/dbraw/zinc/58/79/72/573587972.db2.gz JCHIXVKABFEEQY-NKWVEPMBSA-N 0 0 184.239 0.923 20 30 ACEDRN Cn1nccc1C=NNCC(F)F 308405718 573592156 /nfs/dbraw/zinc/59/21/56/573592156.db2.gz LRYQMYMXWONVDN-UHFFFAOYSA-N 0 0 188.181 0.609 20 30 ACEDRN C=CCOCC(=O)OCCCCO 308405708 573592440 /nfs/dbraw/zinc/59/24/40/573592440.db2.gz LQRJCYGLKDOKMB-UHFFFAOYSA-N 0 0 188.223 0.505 20 30 ACEDRN COCC#CCOC(=O)[C@@H]1C[C@H]1C 308406693 573611461 /nfs/dbraw/zinc/61/14/61/573611461.db2.gz JXXFXZAGIPYOOG-RKDXNWHRSA-N 0 0 182.219 0.835 20 30 ACEDRN N#CCCCNC(=O)NCCC#N 393543909 573628878 /nfs/dbraw/zinc/62/88/78/573628878.db2.gz AFYGIGFQZKQHSR-UHFFFAOYSA-N 0 0 180.211 0.503 20 30 ACEDRN N#Cc1ccc(N2C[C@H]3C[C@H]3C2)nn1 307102910 573639187 /nfs/dbraw/zinc/63/91/87/573639187.db2.gz ZZPYEQYENIMALV-OCAPTIKFSA-N 0 0 186.218 0.804 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)n1cccn1 130695708 573656098 /nfs/dbraw/zinc/65/60/98/573656098.db2.gz ZWLCZHRTKYNZRQ-VIFPVBQESA-N 0 0 191.234 0.536 20 30 ACEDRN C#CCN(C)C(=O)COCC 130714107 573664007 /nfs/dbraw/zinc/66/40/07/573664007.db2.gz MLSUTOLNSNKMLO-UHFFFAOYSA-N 0 0 155.197 0.115 20 30 ACEDRN C#CCOCC[N@H+](C)CCCC(=O)[O-] 308660875 573668773 /nfs/dbraw/zinc/66/87/73/573668773.db2.gz PTSIRUWQERAIER-UHFFFAOYSA-N 0 0 199.250 0.433 20 30 ACEDRN Cc1nc(C)c(C(=O)N(C)CC#N)o1 97050867 573679373 /nfs/dbraw/zinc/67/93/73/573679373.db2.gz SITJOVXHTRIEAX-UHFFFAOYSA-N 0 0 193.206 0.887 20 30 ACEDRN Cc1cc(C(=O)NCCC#N)ncn1 259549462 573679976 /nfs/dbraw/zinc/67/99/76/573679976.db2.gz AURGIWZMPQLAMC-UHFFFAOYSA-N 0 0 190.206 0.429 20 30 ACEDRN C[C@@H]1COC(=O)C1=NOCC1CC1 308416037 573682903 /nfs/dbraw/zinc/68/29/03/573682903.db2.gz QVAMUCWJHQWOLA-ZCFIWIBFSA-N 0 0 183.207 0.962 20 30 ACEDRN COCCOC(=O)NC[C@@H](C)C#N 393588491 573682950 /nfs/dbraw/zinc/68/29/50/573682950.db2.gz HARQKAYCAOPXAF-ZETCQYMHSA-N 0 0 186.211 0.519 20 30 ACEDRN N#CCC(=O)N[C@H](CCO)C1CC1 308415638 573682758 /nfs/dbraw/zinc/68/27/58/573682758.db2.gz QQUDDFTXNQXXMR-MRVPVSSYSA-N 0 0 182.223 0.177 20 30 ACEDRN CC(=O)CCCC(=O)N(C)CC#N 393551417 573697990 /nfs/dbraw/zinc/69/79/90/573697990.db2.gz RSNNWPDQNWHDQQ-UHFFFAOYSA-N 0 0 182.223 0.728 20 30 ACEDRN COCCC(=O)OCC1(C#N)CC1 308424851 573698098 /nfs/dbraw/zinc/69/80/98/573698098.db2.gz QLOAGGTUZWXBDG-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C#CCCCCNC(=O)NCC#C 393551259 573698165 /nfs/dbraw/zinc/69/81/65/573698165.db2.gz ZFFGBMYKOZRUNR-UHFFFAOYSA-N 0 0 178.235 0.722 20 30 ACEDRN N#CCC(=O)NC[C@H]1CC[C@@H](O)C1 236539074 573706920 /nfs/dbraw/zinc/70/69/20/573706920.db2.gz OBGQIGNGCLDWIY-JGVFFNPUSA-N 0 0 182.223 0.177 20 30 ACEDRN C#CCN(C)C(=O)[C@](C)(O)CCC 308430414 573739632 /nfs/dbraw/zinc/73/96/32/573739632.db2.gz SYAWDQWTGIKOQO-SNVBAGLBSA-N 0 0 183.251 0.629 20 30 ACEDRN C#CCN(CC)C(=O)CCCCO 130974304 573755149 /nfs/dbraw/zinc/75/51/49/573755149.db2.gz DRFIWEJXDVLLQP-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN CC(C)C[N@H+](CCC#N)CC(=O)[O-] 43416865 573756090 /nfs/dbraw/zinc/75/60/90/573756090.db2.gz SIEVHIVABSBDDE-UHFFFAOYSA-N 0 0 184.239 0.943 20 30 ACEDRN CN(C)c1cc(NCCC#N)ncn1 258914511 573756888 /nfs/dbraw/zinc/75/68/88/573756888.db2.gz HVIPDJUXIDCUCV-UHFFFAOYSA-N 0 0 191.238 0.868 20 30 ACEDRN CCONC(=O)c1c[nH]c(C#N)c1 306703470 573757335 /nfs/dbraw/zinc/75/73/35/573757335.db2.gz ASTLRSXDDINKMR-UHFFFAOYSA-N 0 0 179.179 0.568 20 30 ACEDRN C=CCN(c1nnnn1C)C1CC1 393589618 573769397 /nfs/dbraw/zinc/76/93/97/573769397.db2.gz KVINGZJAZFCESJ-UHFFFAOYSA-N 0 0 179.227 0.365 20 30 ACEDRN C=C(C)COC(=O)CC(=O)NCC 308435541 573775367 /nfs/dbraw/zinc/77/53/67/573775367.db2.gz WDFJEWMSFCQKHL-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C=C[C@H](O)C(=O)O[C@@H](C)CCOC 308430896 573783924 /nfs/dbraw/zinc/78/39/24/573783924.db2.gz ZPDJCMKJHRLTDR-YUMQZZPRSA-N 0 0 188.223 0.502 20 30 ACEDRN C#CC(=O)N[C@@H](C)C(=O)OC(C)(C)C 131102952 573784071 /nfs/dbraw/zinc/78/40/71/573784071.db2.gz MSUREUNAJGYWBX-ZETCQYMHSA-N 0 0 197.234 0.466 20 30 ACEDRN C#CCOCCN[C@@H](CC)C(=O)OC 308739198 573784241 /nfs/dbraw/zinc/78/42/41/573784241.db2.gz NNILROSINBPPGB-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C=CCN(C)C(=O)c1nonc1C 308431054 573784337 /nfs/dbraw/zinc/78/43/37/573784337.db2.gz TWZGVJFAICMNFX-UHFFFAOYSA-N 0 0 181.195 0.636 20 30 ACEDRN C#CCOCCNc1nccc(C)n1 308724695 573787455 /nfs/dbraw/zinc/78/74/55/573787455.db2.gz FXCUFEUVNLJOFF-UHFFFAOYSA-N 0 0 191.234 0.847 20 30 ACEDRN C#CCC[C@H](O)CNc1nnc(C)o1 308729626 573795490 /nfs/dbraw/zinc/79/54/90/573795490.db2.gz IRUIGLMOTDDNFZ-QMMMGPOBSA-N 0 0 195.222 0.564 20 30 ACEDRN C=C[C@@H]([NH3+])C(C)(C)C(=O)[O-] 238104613 573795735 /nfs/dbraw/zinc/79/57/35/573795735.db2.gz FTZDNUUULZLQIM-RXMQYKEDSA-N 0 0 143.186 0.611 20 30 ACEDRN CON=CC(=O)NCCOC(C)C 308439375 573804491 /nfs/dbraw/zinc/80/44/91/573804491.db2.gz YEXNKGFUVOPELC-UHFFFAOYSA-N 0 0 188.227 0.160 20 30 ACEDRN C#CCN[C@H](C(=O)OC)C(C)C 43442155 573803865 /nfs/dbraw/zinc/80/38/65/573803865.db2.gz UWGZMJFNGKEUNK-QMMMGPOBSA-N 0 0 169.224 0.407 20 30 ACEDRN C=CC[C@H](C)[N@H+](C)CC(=O)[O-] 715019453 573810345 /nfs/dbraw/zinc/81/03/45/573810345.db2.gz ABGLCQSCMDBSFK-ZETCQYMHSA-N 0 0 157.213 0.967 20 30 ACEDRN C#CCOCCNc1cc(C)ncn1 308744616 573814042 /nfs/dbraw/zinc/81/40/42/573814042.db2.gz QTIBUQGPYHIPNZ-UHFFFAOYSA-N 0 0 191.234 0.847 20 30 ACEDRN CC1(C)CO[C@H](C#N)CN1 87204514 573826465 /nfs/dbraw/zinc/82/64/65/573826465.db2.gz PAVWPDHCKUIXHO-ZCFIWIBFSA-N 0 0 140.186 0.277 20 30 ACEDRN C=C[C@H](CO)NCc1nccc(C)n1 717560081 573826484 /nfs/dbraw/zinc/82/64/84/573826484.db2.gz CXUSWIQSTBUVIW-SECBINFHSA-N 0 0 193.250 0.422 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ncc[nH]1 308444640 573826585 /nfs/dbraw/zinc/82/65/85/573826585.db2.gz ATTZQFVHEUWRJD-SSDOTTSWSA-N 0 0 182.227 0.104 20 30 ACEDRN CC1(C)CNC[C@H](C#N)O1 87204768 573826827 /nfs/dbraw/zinc/82/68/27/573826827.db2.gz YONVYJILKQNANO-LURJTMIESA-N 0 0 140.186 0.277 20 30 ACEDRN CC1(C)CO[C@@H](C#N)CN1 87204516 573831202 /nfs/dbraw/zinc/83/12/02/573831202.db2.gz PAVWPDHCKUIXHO-LURJTMIESA-N 0 0 140.186 0.277 20 30 ACEDRN CCCCNC(=O)NCC#CCO 717564208 573831593 /nfs/dbraw/zinc/83/15/93/573831593.db2.gz OJIPMTCNJGDJIQ-UHFFFAOYSA-N 0 0 184.239 0.081 20 30 ACEDRN CON=CC(=O)N[C@H]1CCC[C@@H]1C 308448617 573835897 /nfs/dbraw/zinc/83/58/97/573835897.db2.gz CIWSNGFEAOSSFX-YUMQZZPRSA-N 0 0 184.239 0.923 20 30 ACEDRN CON=CC(=O)N[C@H]1CCC[C@H]1C 308448614 573837590 /nfs/dbraw/zinc/83/75/90/573837590.db2.gz CIWSNGFEAOSSFX-SFYZADRCSA-N 0 0 184.239 0.923 20 30 ACEDRN C#CCNC(=O)NCC[C@H](C)OC 308449301 573837608 /nfs/dbraw/zinc/83/76/08/573837608.db2.gz COPXNCNFCVPIIZ-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](O)C(C)C 308450517 573842409 /nfs/dbraw/zinc/84/24/09/573842409.db2.gz DGVZZWPUHWQKEM-BDAKNGLRSA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCCCC(=O)N(C)CC(N)=O 308458486 573865737 /nfs/dbraw/zinc/86/57/37/573865737.db2.gz GRIXRNVDFOWCSI-UHFFFAOYSA-N 0 0 184.239 0.286 20 30 ACEDRN CC#CC(=O)N1CCC[C@@H](C)[C@H]1CO 688726622 573866017 /nfs/dbraw/zinc/86/60/17/573866017.db2.gz AAEJKAAMJUVNOX-NXEZZACHSA-N 0 0 195.262 0.629 20 30 ACEDRN N#CCNC(=O)c1cccc(F)n1 122974755 573878305 /nfs/dbraw/zinc/87/83/05/573878305.db2.gz SOYNLPQZKYPJNN-UHFFFAOYSA-N 0 0 179.154 0.474 20 30 ACEDRN N#CCc1c[n+]([O-])ccc1[N+](=O)[O-] 725239957 573907540 /nfs/dbraw/zinc/90/75/40/573907540.db2.gz MXSTZXROZYYYGB-UHFFFAOYSA-N 0 0 179.135 0.294 20 30 ACEDRN C#CC[NH2+]C(CC)(CC)C(=O)[O-] 41731142 573914222 /nfs/dbraw/zinc/91/42/22/573914222.db2.gz JMKNCUWWTFDGPD-UHFFFAOYSA-N 0 0 169.224 0.853 20 30 ACEDRN CC#CCCN(C)[C@@H](C)C(=O)OC 308469145 573940511 /nfs/dbraw/zinc/94/05/11/573940511.db2.gz JWYOYXVLUDUUJU-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN COCCON=C1CCC(O)CC1 308467569 573941537 /nfs/dbraw/zinc/94/15/37/573941537.db2.gz JMULZAVBBPFYQN-UHFFFAOYSA-N 0 0 187.239 0.940 20 30 ACEDRN CN(CCCC#N)Cc1nncn1C 308469779 573946177 /nfs/dbraw/zinc/94/61/77/573946177.db2.gz IGHNBTZILIJQQD-UHFFFAOYSA-N 0 0 193.254 0.551 20 30 ACEDRN CN(CCC#N)C(=O)c1csnn1 82285420 574001243 /nfs/dbraw/zinc/00/12/43/574001243.db2.gz BRXQBUVPYMUULN-UHFFFAOYSA-N 0 0 196.235 0.524 20 30 ACEDRN C#Cc1ccc(C(=O)NCC)nc1 209775057 574005834 /nfs/dbraw/zinc/00/58/34/574005834.db2.gz OTYLJZCGJAOJRS-UHFFFAOYSA-N 0 0 174.203 0.813 20 30 ACEDRN C[C@H](C#N)C(=O)N1CCC(C)(O)CC1 87781591 574032611 /nfs/dbraw/zinc/03/26/11/574032611.db2.gz MEANQOBNGWVSNF-MRVPVSSYSA-N 0 0 196.250 0.519 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CCC(C)(O)CC1 87781589 574032707 /nfs/dbraw/zinc/03/27/07/574032707.db2.gz MEANQOBNGWVSNF-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN N#Cc1nccn1CCF 87777190 574033079 /nfs/dbraw/zinc/03/30/79/574033079.db2.gz HKQCBTCINLGCDJ-UHFFFAOYSA-N 0 0 139.133 0.724 20 30 ACEDRN C[C@@H](C#N)CN(C)c1ccnc(N)n1 87824004 574045011 /nfs/dbraw/zinc/04/50/11/574045011.db2.gz VWAXFOKSIVWYPY-ZETCQYMHSA-N 0 0 191.238 0.655 20 30 ACEDRN C[C@H](C#N)CN(C)c1ccnc(N)n1 87824001 574045021 /nfs/dbraw/zinc/04/50/21/574045021.db2.gz VWAXFOKSIVWYPY-SSDOTTSWSA-N 0 0 191.238 0.655 20 30 ACEDRN CC#CCNC(=O)c1ccc[nH]1 306934333 517345707 /nfs/dbraw/zinc/34/57/07/517345707.db2.gz GIHNIVUBAOZYFI-UHFFFAOYSA-N 0 0 162.192 0.768 20 30 ACEDRN N#CCC1(O)CN(Cc2ccco2)C1 336061905 518196293 /nfs/dbraw/zinc/19/62/93/518196293.db2.gz CICRSZKNTPTCPJ-UHFFFAOYSA-N 0 0 192.218 0.740 20 30 ACEDRN C#CCNc1ncccn1 39053559 518293419 /nfs/dbraw/zinc/29/34/19/518293419.db2.gz RVRJEKAFWDHMGP-UHFFFAOYSA-N 0 0 133.154 0.522 20 30 ACEDRN C#Cc1cnc(N2CCOCC2)nc1 95761579 518366810 /nfs/dbraw/zinc/36/68/10/518366810.db2.gz ODPIRJPVWGMTMJ-UHFFFAOYSA-N 0 0 189.218 0.295 20 30 ACEDRN C=CC(=O)NCCCc1cnn(C)n1 328597853 518654145 /nfs/dbraw/zinc/65/41/45/518654145.db2.gz JCFRTMDTUCTFEB-UHFFFAOYSA-N 0 0 194.238 0.890 20 30 ACEDRN C=CC(=O)NCc1nc(N(C)C)no1 328597449 518655593 /nfs/dbraw/zinc/65/55/93/518655593.db2.gz HKQDHHYPDMYMNC-UHFFFAOYSA-N 0 0 196.210 0.778 20 30 ACEDRN CC(=O)N1CCC(S)CC1 221712124 519518147 /nfs/dbraw/zinc/51/81/47/519518147.db2.gz QHCIOIOPAWZEHI-UHFFFAOYSA-N 0 0 159.254 0.927 20 30 in-vitro ACEDRN C#CCNC(=O)CC1CC(OCC)C1 232170871 630747665 /nfs/dbraw/zinc/74/76/65/630747665.db2.gz ZBEWALSOYADQNF-UHFFFAOYSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CCN(C)S(=O)(=O)CCC 388501584 538433172 /nfs/dbraw/zinc/43/31/72/538433172.db2.gz MGYWSKWIROUEIX-UHFFFAOYSA-N 0 0 189.280 0.681 20 30 ACEDRN C=CCN1CCOC[C@H]1C[C@@H](C)O 388583298 538433863 /nfs/dbraw/zinc/43/38/63/538433863.db2.gz GGVAWHIHZDVMDV-NXEZZACHSA-N 0 0 185.267 0.644 20 30 ACEDRN CC#CCCNC(=O)N(C)CCO 388787389 538438049 /nfs/dbraw/zinc/43/80/49/538438049.db2.gz LBZGCQNLASGULF-UHFFFAOYSA-N 0 0 184.239 0.034 20 30 ACEDRN C=C[C@@H](C)NC(=O)CN(C)C(C)=O 388934852 538438978 /nfs/dbraw/zinc/43/89/78/538438978.db2.gz VGGTUHCWNBSUEV-SSDOTTSWSA-N 0 0 184.239 0.155 20 30 ACEDRN CC(=O)N[C@@H](C#N)C(=O)OC(C)(C)C 220050741 519679179 /nfs/dbraw/zinc/67/91/79/519679179.db2.gz JETBCJKVIICOLF-ZETCQYMHSA-N 0 0 198.222 0.356 20 30 ACEDRN CC(=O)N[C@H](C#N)C(=O)OC(C)(C)C 220050806 519691779 /nfs/dbraw/zinc/69/17/79/519691779.db2.gz JETBCJKVIICOLF-SSDOTTSWSA-N 0 0 198.222 0.356 20 30 ACEDRN C#CC1(O)CN(C(=O)C=C(C)C)C1 890519613 629652958 /nfs/dbraw/zinc/65/29/58/629652958.db2.gz NPGMDHJHMSUKNN-UHFFFAOYSA-N 0 0 179.219 0.159 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@H](C)CC)C1 890520378 629653092 /nfs/dbraw/zinc/65/30/92/629653092.db2.gz HLPISTXBYBOEQM-MRVPVSSYSA-N 0 0 181.235 0.239 20 30 ACEDRN CC[C@@H](O)CNN=Cc1ccnn1C 811653675 629655766 /nfs/dbraw/zinc/65/57/66/629655766.db2.gz GSGTVSQSVZSAHB-SECBINFHSA-N 0 0 196.254 0.115 20 30 ACEDRN C#CC1(O)CN(C(=O)c2ccco2)C1 890520311 629653330 /nfs/dbraw/zinc/65/33/30/629653330.db2.gz VTTCBLVDMKARFI-UHFFFAOYSA-N 0 0 191.186 0.100 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C\SC)C1 890522888 629653402 /nfs/dbraw/zinc/65/34/02/629653402.db2.gz HXFBBOYEKDDRKC-PLNGDYQASA-N 0 0 197.259 0.070 20 30 ACEDRN C#CC1(O)CN(C(=O)CCC=C)C1 890521713 629653428 /nfs/dbraw/zinc/65/34/28/629653428.db2.gz QEUHRLXXKQDZDZ-UHFFFAOYSA-N 0 0 179.219 0.159 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@H](C)CCC)C1 890522709 629653484 /nfs/dbraw/zinc/65/34/84/629653484.db2.gz KJNZOWPFLRKSSM-SECBINFHSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)/C(C)=C\CC)C1 890521784 629653505 /nfs/dbraw/zinc/65/35/05/629653505.db2.gz UEZCZUJFQXWTHT-TWGQIWQCSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C\CCC)C1 890520108 629653517 /nfs/dbraw/zinc/65/35/17/629653517.db2.gz GRIQHBHDVHWANJ-SREVYHEPSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)CC(C)(C)C)C1 890520760 629653533 /nfs/dbraw/zinc/65/35/33/629653533.db2.gz OJNCXGOEKIROPU-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@@H](C)CCC)C1 890522710 629653545 /nfs/dbraw/zinc/65/35/45/629653545.db2.gz KJNZOWPFLRKSSM-VIFPVBQESA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)C(C)(C)CC)C1 890521371 629653561 /nfs/dbraw/zinc/65/35/61/629653561.db2.gz BYQGVBWFOUBXHL-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)/C(C)=C\C)C1 890523243 629653565 /nfs/dbraw/zinc/65/35/65/629653565.db2.gz MXNNXINIBZARFW-YWEYNIOJSA-N 0 0 179.219 0.159 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C/CCC)C1 890520111 629653580 /nfs/dbraw/zinc/65/35/80/629653580.db2.gz GRIQHBHDVHWANJ-VOTSOKGWSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)[C@@H](C)CC)C1 890520381 629653591 /nfs/dbraw/zinc/65/35/91/629653591.db2.gz HLPISTXBYBOEQM-QMMMGPOBSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC1(O)CN(C(=O)C2(C)CCC2)C1 890522667 629653613 /nfs/dbraw/zinc/65/36/13/629653613.db2.gz FDONYYXRJAOPAT-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C#CC1(O)CN(C(=O)/C(C)=C/CC)C1 890521783 629653632 /nfs/dbraw/zinc/65/36/32/629653632.db2.gz UEZCZUJFQXWTHT-RMKNXTFCSA-N 0 0 193.246 0.549 20 30 ACEDRN C#CC1(O)CN(C(=O)CCCC)C1 890519728 629653642 /nfs/dbraw/zinc/65/36/42/629653642.db2.gz CHUDVMISXKKNMG-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN C=C(Cl)CN(C)CCO 49633866 629653666 /nfs/dbraw/zinc/65/36/66/629653666.db2.gz XOTFWIASWOLBSH-UHFFFAOYSA-N 0 0 149.621 0.663 20 30 ACEDRN C#CC1(O)CN(C(=O)CCC(C)C)C1 890520279 629653715 /nfs/dbraw/zinc/65/37/15/629653715.db2.gz YINPNALKWRYUPA-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C/C=C\C)C1 890519508 629653823 /nfs/dbraw/zinc/65/38/23/629653823.db2.gz LGXIGOKUZQVQCT-AIJKMKQJSA-N 0 0 191.230 0.325 20 30 ACEDRN C#CC1(O)CN(C(=O)/C(C)=C/C)C1 890523241 629653855 /nfs/dbraw/zinc/65/38/55/629653855.db2.gz MXNNXINIBZARFW-XBXARRHUSA-N 0 0 179.219 0.159 20 30 ACEDRN C#CC1(O)CN(C(=O)CC(C)C)C1 890520478 629653969 /nfs/dbraw/zinc/65/39/69/629653969.db2.gz XFGSVTAYDRYSTE-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C/C=C/C)C1 890519515 629654194 /nfs/dbraw/zinc/65/41/94/629654194.db2.gz LGXIGOKUZQVQCT-TWTPFVCWSA-N 0 0 191.230 0.325 20 30 ACEDRN C#CC1(O)CN(C(=O)/C=C/SC)C1 890522893 629654244 /nfs/dbraw/zinc/65/42/44/629654244.db2.gz HXFBBOYEKDDRKC-SNAWJCMRSA-N 0 0 197.259 0.070 20 30 ACEDRN C#CC1(O)CN(C(=O)C2CCCC2)C1 890520251 629654325 /nfs/dbraw/zinc/65/43/25/629654325.db2.gz VCKPUBIQIIOXHT-UHFFFAOYSA-N 0 0 193.246 0.383 20 30 ACEDRN C#CC1(O)CN(C(=O)C(C)(C)C)C1 890521174 629654354 /nfs/dbraw/zinc/65/43/54/629654354.db2.gz XZOKMEIIUSVUKQ-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CC1(O)CN(C(=O)CCCCC)C1 890520450 629654413 /nfs/dbraw/zinc/65/44/13/629654413.db2.gz JGOGREQQIOUOGD-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN C#CC1(O)CN(C(=O)C(CC)CC)C1 890521167 629654450 /nfs/dbraw/zinc/65/44/50/629654450.db2.gz VQZMGRGWAKBXBM-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CC1(O)CN(C(=O)C2=CCCC2)C1 890522730 629654526 /nfs/dbraw/zinc/65/45/26/629654526.db2.gz FSHYAIANBYOLEK-UHFFFAOYSA-N 0 0 191.230 0.303 20 30 ACEDRN CC[C@H](O)CNN=Cc1ccnn1C 811653677 629655131 /nfs/dbraw/zinc/65/51/31/629655131.db2.gz GSGTVSQSVZSAHB-VIFPVBQESA-N 0 0 196.254 0.115 20 30 ACEDRN CC#CCOC(=O)[C@@]1(C)CCOC1 306544989 629656517 /nfs/dbraw/zinc/65/65/17/629656517.db2.gz ZXEHGSKNZBFYNV-JTQLQIEISA-N 0 0 182.219 0.980 20 30 ACEDRN O=C(Cc1csc2nccn12)NO 306545686 629656550 /nfs/dbraw/zinc/65/65/50/629656550.db2.gz CVHSOSVKYFMQFO-UHFFFAOYSA-N 0 0 197.219 0.444 20 30 ACEDRN C#CC(=O)Nc1nc(C)ns1 306521377 629657579 /nfs/dbraw/zinc/65/75/79/629657579.db2.gz KWNUXXUMHQVSGD-UHFFFAOYSA-N 0 0 167.193 0.418 20 30 ACEDRN COC[C@@H](C)NN=Cc1ccnn1C 777903097 629657755 /nfs/dbraw/zinc/65/77/55/629657755.db2.gz WTXHODGUZRIOPO-MRVPVSSYSA-N 0 0 196.254 0.379 20 30 ACEDRN C#C[C@@H](NCC#N)[C@H]1CCCO1 306537492 629658043 /nfs/dbraw/zinc/65/80/43/629658043.db2.gz OBSBEGHBGVCPEQ-RKDXNWHRSA-N 0 0 164.208 0.280 20 30 ACEDRN N#CCCNc1nccn2cnnc12 306544044 629658859 /nfs/dbraw/zinc/65/88/59/629658859.db2.gz XMMCYYNFMRSKLK-UHFFFAOYSA-N 0 0 188.194 0.450 20 30 ACEDRN C[C@@H]1CCN1C(=O)NCCC#N 306558221 629659002 /nfs/dbraw/zinc/65/90/02/629659002.db2.gz OULAHTYDQGKTRM-SSDOTTSWSA-N 0 0 167.212 0.704 20 30 ACEDRN COC[C@H](C)NN=Cc1ccnn1C 777903098 629659025 /nfs/dbraw/zinc/65/90/25/629659025.db2.gz WTXHODGUZRIOPO-QMMMGPOBSA-N 0 0 196.254 0.379 20 30 ACEDRN C#CCN(C)c1ccc(C#N)nn1 306527522 629660019 /nfs/dbraw/zinc/66/00/19/629660019.db2.gz XVPZNANGWFLYQI-UHFFFAOYSA-N 0 0 172.191 0.418 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCOC1 306541921 629660753 /nfs/dbraw/zinc/66/07/53/629660753.db2.gz UKTPQKWPRZCXKD-SSDOTTSWSA-N 0 0 154.165 0.199 20 30 ACEDRN C=CCCCOC(=O)CO 306570713 629661076 /nfs/dbraw/zinc/66/10/76/629661076.db2.gz NNGUFUBJGIAIOR-UHFFFAOYSA-N 0 0 144.170 0.488 20 30 ACEDRN C#CC(=O)Nc1ccncc1O 306579740 629661801 /nfs/dbraw/zinc/66/18/01/629661801.db2.gz XOJDOYBXXQFONG-UHFFFAOYSA-N 0 0 162.148 0.359 20 30 ACEDRN N#CCSCC(=O)Nc1ccon1 306576531 629662774 /nfs/dbraw/zinc/66/27/74/629662774.db2.gz UCHFJRANLYOLAV-UHFFFAOYSA-N 0 0 197.219 0.870 20 30 ACEDRN CC#CC(=O)NC[C@@]1(O)CCC[C@H]1C 306593094 629663398 /nfs/dbraw/zinc/66/33/98/629663398.db2.gz RRPKNLNIQOYCTK-KOLCDFICSA-N 0 0 195.262 0.677 20 30 ACEDRN C[C@H]1CCN1C(=O)NCCC#N 306558222 629663797 /nfs/dbraw/zinc/66/37/97/629663797.db2.gz OULAHTYDQGKTRM-ZETCQYMHSA-N 0 0 167.212 0.704 20 30 ACEDRN O=C(NO)[C@H]1CCCSC1 306571533 629663920 /nfs/dbraw/zinc/66/39/20/629663920.db2.gz OCXNKRKMSRLNSP-YFKPBYRVSA-N 0 0 161.226 0.635 20 30 ACEDRN CCCSCC(=O)NO 306541589 629663925 /nfs/dbraw/zinc/66/39/25/629663925.db2.gz SZUUSHUUMABSDQ-UHFFFAOYSA-N 0 0 149.215 0.635 20 30 ACEDRN O=C(NO)C(F)(F)c1nccs1 306578793 629663956 /nfs/dbraw/zinc/66/39/56/629663956.db2.gz WIVMKQYTTOUMTI-UHFFFAOYSA-N 0 0 194.162 0.740 20 30 ACEDRN N#CCOC(=O)C1(O)CCCCC1 306568140 629664059 /nfs/dbraw/zinc/66/40/59/629664059.db2.gz IXELSYCSCKYABQ-UHFFFAOYSA-N 0 0 183.207 0.748 20 30 ACEDRN C#CCN1CC[C@@](F)(C#N)C1 306652766 629664918 /nfs/dbraw/zinc/66/49/18/629664918.db2.gz UMMHRPWYBFPURZ-MRVPVSSYSA-N 0 0 152.172 0.557 20 30 ACEDRN CC[C@H](C#N)NC(=O)c1cnsn1 306631309 629665443 /nfs/dbraw/zinc/66/54/43/629665443.db2.gz NETORMOEPMURRA-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN C1CCC(NN=C2COC2)C1 306633267 629665583 /nfs/dbraw/zinc/66/55/83/629665583.db2.gz QUMSVYLTTUPXII-UHFFFAOYSA-N 0 0 154.213 0.905 20 30 ACEDRN CCCN=NC1CCS(=O)CC1 306640987 629665776 /nfs/dbraw/zinc/66/57/76/629665776.db2.gz LIPJGVDKKJDYGM-UHFFFAOYSA-N 0 0 188.296 0.885 20 30 ACEDRN N#CCNC(=O)c1cc(C=O)c[nH]1 306633534 629665931 /nfs/dbraw/zinc/66/59/31/629665931.db2.gz RSUJBMUZHBADQX-UHFFFAOYSA-N 0 0 177.163 0.081 20 30 ACEDRN N#Cc1cnnc(SC2COC2)c1 306628981 629666463 /nfs/dbraw/zinc/66/64/63/629666463.db2.gz DFAJDSJNFLLEMU-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN Cc1ccccc1OCC(=O)NO 306630361 629666842 /nfs/dbraw/zinc/66/68/42/629666842.db2.gz MBUSGHOSZOHWHT-UHFFFAOYSA-N 0 0 181.191 0.879 20 30 ACEDRN C#CCN1CC[C@](F)(C#N)C1 306652767 629666999 /nfs/dbraw/zinc/66/69/99/629666999.db2.gz UMMHRPWYBFPURZ-QMMMGPOBSA-N 0 0 152.172 0.557 20 30 ACEDRN COc1cccnc1CC(=O)NO 306632943 629667476 /nfs/dbraw/zinc/66/74/76/629667476.db2.gz QAOWZWPVIUIACG-UHFFFAOYSA-N 0 0 182.179 0.138 20 30 ACEDRN C#CCN(CC(=O)NC1CC1)C(C)C 932394120 629668716 /nfs/dbraw/zinc/66/87/16/629668716.db2.gz IGQSIYQCXFFPOC-UHFFFAOYSA-N 0 0 194.278 0.609 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)C[C@@H]1C 306701985 629671377 /nfs/dbraw/zinc/67/13/77/629671377.db2.gz ZQKCEUHKKRQJAG-YUMQZZPRSA-N 0 0 151.209 0.877 20 30 ACEDRN COc1ccsc1C(=O)NO 88028601 629672748 /nfs/dbraw/zinc/67/27/48/629672748.db2.gz JOSVJJIPJKUCFI-UHFFFAOYSA-N 0 0 173.193 0.876 20 30 ACEDRN C#CCN(C)S(=O)(=O)c1ccco1 306760108 629672897 /nfs/dbraw/zinc/67/28/97/629672897.db2.gz WDSNNHNEPMJULK-UHFFFAOYSA-N 0 0 199.231 0.533 20 30 ACEDRN C#CC(=O)N1CCCO[C@@H](C)C1 306697333 629673914 /nfs/dbraw/zinc/67/39/14/629673914.db2.gz ZBXOKVHBTRMBKS-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN COc1csc(C(=O)NO)c1 88028600 629674772 /nfs/dbraw/zinc/67/47/72/629674772.db2.gz OZPKXAARQNTOLJ-UHFFFAOYSA-N 0 0 173.193 0.876 20 30 ACEDRN C#CCNC(=O)Cc1cncs1 306718057 629674781 /nfs/dbraw/zinc/67/47/81/629674781.db2.gz VZUXBSJRTXTGLQ-UHFFFAOYSA-N 0 0 180.232 0.435 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1cncn1C 306769008 629678080 /nfs/dbraw/zinc/67/80/80/629678080.db2.gz ZYEFUKWAFHDYJC-SECBINFHSA-N 0 0 177.251 0.874 20 30 ACEDRN CC#CC(=O)NCC(=O)C(C)(C)C 306766919 629678136 /nfs/dbraw/zinc/67/81/36/629678136.db2.gz XLJJNBHIWYABET-UHFFFAOYSA-N 0 0 181.235 0.741 20 30 ACEDRN O=C(NO)C1(F)CCCC1 306767522 629679382 /nfs/dbraw/zinc/67/93/82/629679382.db2.gz XYOXOZIETCSCRU-UHFFFAOYSA-N 0 0 147.149 0.774 20 30 ACEDRN CC#CC(=O)NC[C@H](CC)CCO 234027308 629680961 /nfs/dbraw/zinc/68/09/61/629680961.db2.gz RLIJJNILGWQKPB-SECBINFHSA-N 0 0 183.251 0.535 20 30 ACEDRN C#CCNC(=O)N1CC(C)(OC)C1 306924618 629681484 /nfs/dbraw/zinc/68/14/84/629681484.db2.gz JXZJDXHXDPJAFR-UHFFFAOYSA-N 0 0 182.223 0.050 20 30 ACEDRN C#CCCN1CC[C@](F)(C#N)C1 306925025 629682470 /nfs/dbraw/zinc/68/24/70/629682470.db2.gz LAFJJENGOJYTOC-VIFPVBQESA-N 0 0 166.199 0.947 20 30 ACEDRN C#CCCN1CC[C@@](F)(C#N)C1 306925024 629683656 /nfs/dbraw/zinc/68/36/56/629683656.db2.gz LAFJJENGOJYTOC-SECBINFHSA-N 0 0 166.199 0.947 20 30 ACEDRN CCc1ocnc1C(=O)NO 306946770 629685254 /nfs/dbraw/zinc/68/52/54/629685254.db2.gz NLZSQPNWIORHGE-UHFFFAOYSA-N 0 0 156.141 0.356 20 30 ACEDRN C1CC(ON=C2COC2)CCO1 306945528 629685588 /nfs/dbraw/zinc/68/55/88/629685588.db2.gz KJRDEWDZMGWHBX-UHFFFAOYSA-N 0 0 171.196 0.568 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1CCOCC1 234031229 629685727 /nfs/dbraw/zinc/68/57/27/629685727.db2.gz IKUKSBOOBNLWON-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN O=C(NO)[C@@H]1Cc2ccc(F)cc21 306947539 629685776 /nfs/dbraw/zinc/68/57/76/629685776.db2.gz PYEIRXSXRJDUDQ-MRVPVSSYSA-N 0 0 181.166 0.971 20 30 ACEDRN O=C(NO)[C@H]1Cc2ccc(F)cc21 306947540 629686228 /nfs/dbraw/zinc/68/62/28/629686228.db2.gz PYEIRXSXRJDUDQ-QMMMGPOBSA-N 0 0 181.166 0.971 20 30 ACEDRN Cc1noc(C)c1C(=O)OCC#N 306950289 629686360 /nfs/dbraw/zinc/68/63/60/629686360.db2.gz YKKCFECUUVORBT-UHFFFAOYSA-N 0 0 180.163 0.972 20 30 ACEDRN C#CC(=O)N1C[C@H](C)OC(C)(C)C1 306273658 629687413 /nfs/dbraw/zinc/68/74/13/629687413.db2.gz ZYRGKPWFXBDQLA-QMMMGPOBSA-N 0 0 181.235 0.646 20 30 ACEDRN Cc1noc(C)c1[C@@H](C)C(=O)NO 306240051 629687423 /nfs/dbraw/zinc/68/74/23/629687423.db2.gz HBZUMJLDGNRDFB-SCSAIBSYSA-N 0 0 184.195 0.900 20 30 ACEDRN O=C(NO)c1ccc2cccnn12 306248257 629687612 /nfs/dbraw/zinc/68/76/12/629687612.db2.gz QAJRFOWHPXWBGL-UHFFFAOYSA-N 0 0 177.163 0.453 20 30 ACEDRN C#CC(=O)NC1(COC)CCC1 306273638 629687773 /nfs/dbraw/zinc/68/77/73/629687773.db2.gz ZWQDCFOSLQJKJD-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN C#CCN1CC[S@@](=O)CC1(C)C 306162351 629687890 /nfs/dbraw/zinc/68/78/90/629687890.db2.gz NNFGMIFZTSTRHP-GFCCVEGCSA-N 0 0 185.292 0.463 20 30 ACEDRN C#CCNC(=O)NCC1(C#N)CC1 306203656 629687996 /nfs/dbraw/zinc/68/79/96/629687996.db2.gz RQKTXZWOSDVQIO-UHFFFAOYSA-N 0 0 177.207 0.223 20 30 ACEDRN C[C@@H]1C[C@@H]1C(=O)n1ncc(C#N)c1N 306277218 629688160 /nfs/dbraw/zinc/68/81/60/629688160.db2.gz FMMBCBDEAUXCOA-VDTYLAMSSA-N 0 0 190.206 0.633 20 30 ACEDRN Cc1noc(C)c1[C@H](C)C(=O)NO 306240049 629688839 /nfs/dbraw/zinc/68/88/39/629688839.db2.gz HBZUMJLDGNRDFB-BYPYZUCNSA-N 0 0 184.195 0.900 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CO[C@H](C)C1 306204209 629689214 /nfs/dbraw/zinc/68/92/14/629689214.db2.gz ZMNNDXMBIHNWEX-BWZBUEFSSA-N 0 0 183.207 0.867 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CO[C@H](C)C1 306204210 629689507 /nfs/dbraw/zinc/68/95/07/629689507.db2.gz ZMNNDXMBIHNWEX-PRJMDXOYSA-N 0 0 183.207 0.867 20 30 ACEDRN CC#CC(=O)NC1CCC(CO)CC1 306205046 629689890 /nfs/dbraw/zinc/68/98/90/629689890.db2.gz VBIKLHSGAAZPDY-UHFFFAOYSA-N 0 0 195.262 0.677 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1(C)COC1 306275338 629689914 /nfs/dbraw/zinc/68/99/14/629689914.db2.gz CSAHUPVCCOAFKV-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)O[C@H](C)C#N)CO1 306204214 629689940 /nfs/dbraw/zinc/68/99/40/629689940.db2.gz ZMNNDXMBIHNWEX-XLPZGREQSA-N 0 0 183.207 0.867 20 30 ACEDRN C[C@H]1C[C@H]1C(=O)n1ncc(C#N)c1N 306277213 629689992 /nfs/dbraw/zinc/68/99/92/629689992.db2.gz FMMBCBDEAUXCOA-CAHLUQPWSA-N 0 0 190.206 0.633 20 30 ACEDRN C[C@H]1COCCN(C(=O)CC#N)C1 306204980 629690143 /nfs/dbraw/zinc/69/01/43/629690143.db2.gz FHAKECARQVEIHD-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN C#CCONC(=O)c1ccc[nH]1 306162532 629690235 /nfs/dbraw/zinc/69/02/35/629690235.db2.gz OINBKUGQVMMSJJ-UHFFFAOYSA-N 0 0 164.164 0.309 20 30 ACEDRN C[C@H]1C[C@H](C(=O)O[C@H](C)C#N)CO1 306204213 629690635 /nfs/dbraw/zinc/69/06/35/629690635.db2.gz ZMNNDXMBIHNWEX-RNJXMRFFSA-N 0 0 183.207 0.867 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCCOC 234035444 629691320 /nfs/dbraw/zinc/69/13/20/629691320.db2.gz VEMMZKFNRRVVRC-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CCON=C(N)C1CCOCC1 306278471 629691355 /nfs/dbraw/zinc/69/13/55/629691355.db2.gz QFHDABQDJQPKFJ-UHFFFAOYSA-N 0 0 172.228 0.722 20 30 ACEDRN Fc1cnc(N=NC2COC2)nc1 306278484 629691523 /nfs/dbraw/zinc/69/15/23/629691523.db2.gz QJSQJZHYVRQRBN-UHFFFAOYSA-N 0 0 182.158 0.414 20 30 ACEDRN N#CCCNc1ccncc1C(N)=O 306396503 629692364 /nfs/dbraw/zinc/69/23/64/629692364.db2.gz HXRZPQHOLJAQPE-UHFFFAOYSA-N 0 0 190.206 0.506 20 30 ACEDRN C#CCN(C)Cc1cn[nH]c1 306387609 629692409 /nfs/dbraw/zinc/69/24/09/629692409.db2.gz ZZBLKBVITVEWKU-UHFFFAOYSA-N 0 0 149.197 0.475 20 30 ACEDRN O=C(CCC1CCOCC1)NO 306394975 629692497 /nfs/dbraw/zinc/69/24/97/629692497.db2.gz FMFBXPUDPRTXOG-UHFFFAOYSA-N 0 0 173.212 0.699 20 30 ACEDRN C#CCOC(=O)[C@H]1CCCCN1C 306385849 629692689 /nfs/dbraw/zinc/69/26/89/629692689.db2.gz RWKAKMAGKJEDRN-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCOC(=O)[C@H]1CO[C@H](C)C1 306362458 629693082 /nfs/dbraw/zinc/69/30/82/629693082.db2.gz SVKBOLZMOBRDKJ-HTQZYQBOSA-N 0 0 168.192 0.588 20 30 ACEDRN C[C@@]1(C(=O)NO)CCCCO1 306364195 629693666 /nfs/dbraw/zinc/69/36/66/629693666.db2.gz IIKGCQKOEGKNAZ-ZETCQYMHSA-N 0 0 159.185 0.451 20 30 ACEDRN N#CC1CCN(CC[N+](=O)[O-])CC1 306399623 629693887 /nfs/dbraw/zinc/69/38/87/629693887.db2.gz MRRBXLYWISSLDT-UHFFFAOYSA-N 0 0 183.211 0.499 20 30 ACEDRN C=CCNC(=S)NCCF 306393378 629694159 /nfs/dbraw/zinc/69/41/59/629694159.db2.gz DRYPTNZQTPWUFB-UHFFFAOYSA-N 0 0 162.233 0.606 20 30 ACEDRN O=C(NO)c1cn2c(n1)CCCC2 306362147 629694207 /nfs/dbraw/zinc/69/42/07/629694207.db2.gz RMORXUHHMJUXKQ-UHFFFAOYSA-N 0 0 181.195 0.338 20 30 ACEDRN C#C[C@H](NC(=O)NOC)C(C)C 306397516 629694900 /nfs/dbraw/zinc/69/49/00/629694900.db2.gz JNORSCFFLCWRME-ZETCQYMHSA-N 0 0 170.212 0.505 20 30 ACEDRN O=C(CCc1ccoc1)NO 306390346 629695953 /nfs/dbraw/zinc/69/59/53/629695953.db2.gz YILHHLMFMDCFTH-UHFFFAOYSA-N 0 0 155.153 0.718 20 30 ACEDRN N#CCOC(=O)[C@@H]1CCOC1 306405049 629697815 /nfs/dbraw/zinc/69/78/15/629697815.db2.gz UYRUBTOIRYMAMG-ZCFIWIBFSA-N 0 0 155.153 0.090 20 30 ACEDRN C#C[C@H](CC)NC(=O)COCCOC 234039640 629698905 /nfs/dbraw/zinc/69/89/05/629698905.db2.gz QSIRHJUAXNFFIF-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@H](CC)NC(=O)COC(C)C 234039353 629699735 /nfs/dbraw/zinc/69/97/35/629699735.db2.gz BYSUBVGNYKWOKS-SECBINFHSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCOC 234036113 629699770 /nfs/dbraw/zinc/69/97/70/629699770.db2.gz IVOQOPMCSBFCGY-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN Cc1ccc(C(=O)NO)n1C 306469438 629701425 /nfs/dbraw/zinc/70/14/25/629701425.db2.gz UXZMEZSTKLBVSR-UHFFFAOYSA-N 0 0 154.169 0.453 20 30 ACEDRN C1CC(NN=C2COC2)CCO1 306486065 629705753 /nfs/dbraw/zinc/70/57/53/629705753.db2.gz OBZVLGWXDMNLHP-UHFFFAOYSA-N 0 0 170.212 0.141 20 30 ACEDRN CC#CCNC(=O)C1(CC)COC1 306484165 629705870 /nfs/dbraw/zinc/70/58/70/629705870.db2.gz HKWLDCKPDMNQMP-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C#CC(=O)Nc1cc(C)n(C)n1 306516833 629705893 /nfs/dbraw/zinc/70/58/93/629705893.db2.gz ZGCLTEWWUZWXIL-UHFFFAOYSA-N 0 0 163.180 0.300 20 30 ACEDRN C#CCCCN1C(=O)[C@H]2CC[C@H]2C1=O 306975381 629706590 /nfs/dbraw/zinc/70/65/90/629706590.db2.gz YFCSZHOGYDMWJY-DTORHVGOSA-N 0 0 191.230 0.795 20 30 ACEDRN C#CCCN1CCOCC(F)(F)C1 306974082 629707222 /nfs/dbraw/zinc/70/72/22/629707222.db2.gz XZEBHGOHLDINQB-UHFFFAOYSA-N 0 0 189.205 0.977 20 30 ACEDRN C#CC(=O)NCCc1csc(C)n1 306974655 629707364 /nfs/dbraw/zinc/70/73/64/629707364.db2.gz YQBUTWWORQEUAS-UHFFFAOYSA-N 0 0 194.259 0.743 20 30 ACEDRN Clc1cncnc1N=NC1COC1 306519644 629707465 /nfs/dbraw/zinc/70/74/65/629707465.db2.gz JBGANJXAZVBBOL-UHFFFAOYSA-N 0 0 198.613 0.928 20 30 ACEDRN CC[S@](C)(=O)=NC(=O)[C@@H](C)C#N 306969131 629710734 /nfs/dbraw/zinc/71/07/34/629710734.db2.gz IGOLKALYNVCMCP-QTTZVWFDSA-N 0 0 188.252 0.790 20 30 ACEDRN CC[S@@](C)(=O)=NC(=O)[C@H](C)C#N 306969132 629711959 /nfs/dbraw/zinc/71/19/59/629711959.db2.gz IGOLKALYNVCMCP-SREIQFSDSA-N 0 0 188.252 0.790 20 30 ACEDRN C[C@@H]1CC[C@@H](CCC(=O)NO)O1 306989513 629712702 /nfs/dbraw/zinc/71/27/02/629712702.db2.gz HOFKNRHHBUAEIC-RQJHMYQMSA-N 0 0 173.212 0.840 20 30 ACEDRN C[C@H]1CC[C@@H](CCC(=O)NO)O1 306989507 629713463 /nfs/dbraw/zinc/71/34/63/629713463.db2.gz HOFKNRHHBUAEIC-BQBZGAKWSA-N 0 0 173.212 0.840 20 30 ACEDRN C#CCN1CCO[C@H](C)[C@@H]1C 306969229 629714168 /nfs/dbraw/zinc/71/41/68/629714168.db2.gz PEKMVXPBUCAWGC-DTWKUNHWSA-N 0 0 153.225 0.729 20 30 ACEDRN C#C[C@H](CC)NS(=O)(=O)C1CC1 234055967 629723581 /nfs/dbraw/zinc/72/35/81/629723581.db2.gz ZSQQJTGXPQMNGQ-SSDOTTSWSA-N 0 0 187.264 0.480 20 30 ACEDRN C=C(C)CN1CC(=O)N(C)C[C@@H]1C 306995270 629730327 /nfs/dbraw/zinc/73/03/27/629730327.db2.gz PTSCWHULIMJOCJ-VIFPVBQESA-N 0 0 182.267 0.725 20 30 ACEDRN Cc1cccc(OCC(=O)NO)c1 306998173 629731577 /nfs/dbraw/zinc/73/15/77/629731577.db2.gz XUDPLPBCTJZYJS-UHFFFAOYSA-N 0 0 181.191 0.879 20 30 ACEDRN CC#CCOC(=O)c1cc(C)[nH]n1 306997542 629731602 /nfs/dbraw/zinc/73/16/02/629731602.db2.gz WNSMZCGYVOIJRV-UHFFFAOYSA-N 0 0 178.191 0.898 20 30 ACEDRN C#CCCN1CCn2ncnc2C1 307026667 629732112 /nfs/dbraw/zinc/73/21/12/629732112.db2.gz YQYNPFNYVCRSFW-UHFFFAOYSA-N 0 0 176.223 0.117 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H](C)C#N 307021837 629732248 /nfs/dbraw/zinc/73/22/48/629732248.db2.gz ULAMYWSCZWAVJP-YUMQZZPRSA-N 0 0 179.223 0.467 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H](C)C#N 307021799 629732948 /nfs/dbraw/zinc/73/29/48/629732948.db2.gz ULAMYWSCZWAVJP-HTQZYQBOSA-N 0 0 179.223 0.467 20 30 ACEDRN C#CCCCSCC(=O)NC 300785070 629734570 /nfs/dbraw/zinc/73/45/70/629734570.db2.gz WEWJVTUCIQFIJF-UHFFFAOYSA-N 0 0 171.265 0.879 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H](C)C#N 307021825 629735054 /nfs/dbraw/zinc/73/50/54/629735054.db2.gz ULAMYWSCZWAVJP-SFYZADRCSA-N 0 0 179.223 0.467 20 30 ACEDRN C#CCCNC(=O)c1ccc(C#N)o1 307036346 629735380 /nfs/dbraw/zinc/73/53/80/629735380.db2.gz XASBGWAJQGDNDQ-UHFFFAOYSA-N 0 0 188.186 0.904 20 30 ACEDRN C#CC(=O)N1CCO[C@H](CC)C1 307027293 629736144 /nfs/dbraw/zinc/73/61/44/629736144.db2.gz ZSSAGMKDVWFDPJ-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCNC(=O)CN1CCC(=C)CC1 307030335 629736224 /nfs/dbraw/zinc/73/62/24/629736224.db2.gz DNHFVTJGCFIIAZ-UHFFFAOYSA-N 0 0 192.262 0.388 20 30 ACEDRN C#CC(=O)NC(C)(C)CSC 890876947 629736881 /nfs/dbraw/zinc/73/68/81/629736881.db2.gz RVMAZHNFEHDKGV-UHFFFAOYSA-N 0 0 171.265 0.877 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H](C)C#N 307021813 629737007 /nfs/dbraw/zinc/73/70/07/629737007.db2.gz ULAMYWSCZWAVJP-JGVFFNPUSA-N 0 0 179.223 0.467 20 30 ACEDRN N#CCC(=O)N1CCC[C@@H](CO)CC1 307045515 629737074 /nfs/dbraw/zinc/73/70/74/629737074.db2.gz VWLALHGWEMVMIS-SECBINFHSA-N 0 0 196.250 0.521 20 30 ACEDRN N#C[C@H]1COCCN1C/C=C/Cl 307078160 629737549 /nfs/dbraw/zinc/73/75/49/629737549.db2.gz QAUGVTQVIKEXNY-CMLYIYFCSA-N 0 0 186.642 0.963 20 30 ACEDRN c1cncc(CON=C2COC2)c1 307089416 629738031 /nfs/dbraw/zinc/73/80/31/629738031.db2.gz VAPKITOUKMREFR-UHFFFAOYSA-N 0 0 178.191 0.984 20 30 ACEDRN CON(C)C(=O)c1cc(C#N)c[nH]1 307064328 629740030 /nfs/dbraw/zinc/74/00/30/629740030.db2.gz QBTSMTVCQZZVTD-UHFFFAOYSA-N 0 0 179.179 0.520 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CC=CCC1 307094653 629740264 /nfs/dbraw/zinc/74/02/64/629740264.db2.gz OLIXSCVUWJNIDB-SECBINFHSA-N 0 0 181.235 0.760 20 30 ACEDRN N#C[C@@H]1COCCN1C/C=C/Cl 307078161 629740833 /nfs/dbraw/zinc/74/08/33/629740833.db2.gz QAUGVTQVIKEXNY-FHKCNRDCSA-N 0 0 186.642 0.963 20 30 ACEDRN NC(=O)CON=C1CC2(CC2)C1 307046646 629741331 /nfs/dbraw/zinc/74/13/31/629741331.db2.gz YFJFEQUTVUWQSA-UHFFFAOYSA-N 0 0 168.196 0.418 20 30 ACEDRN C=C(CO)C(=O)N[C@H]1CC=CCC1 307094657 629741445 /nfs/dbraw/zinc/74/14/45/629741445.db2.gz OLIXSCVUWJNIDB-VIFPVBQESA-N 0 0 181.235 0.760 20 30 ACEDRN C#CCNC(=S)N1CCO[C@H](C)C1 307136243 629743942 /nfs/dbraw/zinc/74/39/42/629743942.db2.gz UAWLBWNUERUWMP-MRVPVSSYSA-N 0 0 198.291 0.215 20 30 ACEDRN C#CCNC(=S)N1CCO[C@@H](C)C1 307136244 629744369 /nfs/dbraw/zinc/74/43/69/629744369.db2.gz UAWLBWNUERUWMP-QMMMGPOBSA-N 0 0 198.291 0.215 20 30 ACEDRN CC(C)S(=O)(=O)CCC#N 32006057 629744569 /nfs/dbraw/zinc/74/45/69/629744569.db2.gz CPRMPVNZVDDTBP-UHFFFAOYSA-N 0 0 161.226 0.723 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](C)O)C(C)(C)C 307100370 629744612 /nfs/dbraw/zinc/74/46/12/629744612.db2.gz SVFZOBYLJYUQSN-SFYZADRCSA-N 0 0 183.251 0.531 20 30 ACEDRN C=CCNN=C1COCCOC1 307119230 629745143 /nfs/dbraw/zinc/74/51/43/629745143.db2.gz RQJLYOADPMUWHB-UHFFFAOYSA-N 0 0 170.212 0.165 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N1CCC1 307117665 629745184 /nfs/dbraw/zinc/74/51/84/629745184.db2.gz PVUPEDBDAOTPLR-QMMMGPOBSA-N 0 0 166.224 0.814 20 30 ACEDRN CCONC(=O)c1ccc(C#N)[nH]1 307135454 629746310 /nfs/dbraw/zinc/74/63/10/629746310.db2.gz QWUGTTQVEHWXRZ-UHFFFAOYSA-N 0 0 179.179 0.568 20 30 ACEDRN N#CCNC(=O)c1ccc(C=O)[nH]1 307132539 629746369 /nfs/dbraw/zinc/74/63/69/629746369.db2.gz HZJNTZZDAFCNEO-UHFFFAOYSA-N 0 0 177.163 0.081 20 30 ACEDRN CON(C)C(=O)C1(C#N)CC(C)C1 307135051 629746382 /nfs/dbraw/zinc/74/63/82/629746382.db2.gz POBNWLSZZNGVCV-UHFFFAOYSA-N 0 0 182.223 0.946 20 30 ACEDRN CC[C@H]1C[C@H](C(=O)NO)CCO1 307197159 629749181 /nfs/dbraw/zinc/74/91/81/629749181.db2.gz VGRFQDMSWZCZQK-RQJHMYQMSA-N 0 0 173.212 0.697 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCCOC1 307179300 629749191 /nfs/dbraw/zinc/74/91/91/629749191.db2.gz IGQGTHAXDCFLEA-SFYZADRCSA-N 0 0 183.207 0.868 20 30 ACEDRN CCN(CC#N)CC1OCCO1 307180281 629749445 /nfs/dbraw/zinc/74/94/45/629749445.db2.gz JNFABXXEOZPKNV-UHFFFAOYSA-N 0 0 170.212 0.205 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@H]1CCCOC1 307179299 629749466 /nfs/dbraw/zinc/74/94/66/629749466.db2.gz IGQGTHAXDCFLEA-JGVFFNPUSA-N 0 0 183.207 0.868 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)S[C@H](C)C1 307196059 629749665 /nfs/dbraw/zinc/74/96/65/629749665.db2.gz SPVCGHMPAINWMH-HTQZYQBOSA-N 0 0 183.276 0.972 20 30 ACEDRN CON(C)c1ncccc1C#N 307188900 629749752 /nfs/dbraw/zinc/74/97/52/629749752.db2.gz XPOIDUMCDMQXKV-UHFFFAOYSA-N 0 0 163.180 0.951 20 30 ACEDRN CC[C@@H]1C[C@@H](C(=O)NO)CCO1 307197157 629750255 /nfs/dbraw/zinc/75/02/55/629750255.db2.gz VGRFQDMSWZCZQK-NKWVEPMBSA-N 0 0 173.212 0.697 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cncnc1 307192333 629750322 /nfs/dbraw/zinc/75/03/22/629750322.db2.gz LOBFRICCMPVIBK-ZCFIWIBFSA-N 0 0 177.163 0.545 20 30 ACEDRN CC1=NN(C[C@H](C)C#N)C(=O)[C@@H]1F 307184957 629750426 /nfs/dbraw/zinc/75/04/26/629750426.db2.gz RFDDWZIPQHLSDE-IYSWYEEDSA-N 0 0 183.186 0.702 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CCCOC1 307179298 629750712 /nfs/dbraw/zinc/75/07/12/629750712.db2.gz IGQGTHAXDCFLEA-HTQZYQBOSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@H]1CCCOC1 307179301 629750844 /nfs/dbraw/zinc/75/08/44/629750844.db2.gz IGQGTHAXDCFLEA-YUMQZZPRSA-N 0 0 183.207 0.868 20 30 ACEDRN FC(F)CON=C1COCCOC1 307193132 629750976 /nfs/dbraw/zinc/75/09/76/629750976.db2.gz NGCIQCCZEKRICC-UHFFFAOYSA-N 0 0 195.165 0.671 20 30 ACEDRN CC1=NN(C[C@H](C)C#N)C(=O)[C@H]1F 307184958 629751036 /nfs/dbraw/zinc/75/10/36/629751036.db2.gz RFDDWZIPQHLSDE-VDTYLAMSSA-N 0 0 183.186 0.702 20 30 ACEDRN CC[C@H]1C[C@@H](C(=O)NO)CCO1 307197156 629751418 /nfs/dbraw/zinc/75/14/18/629751418.db2.gz VGRFQDMSWZCZQK-BQBZGAKWSA-N 0 0 173.212 0.697 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cncnc1 307192332 629751455 /nfs/dbraw/zinc/75/14/55/629751455.db2.gz LOBFRICCMPVIBK-LURJTMIESA-N 0 0 177.163 0.545 20 30 ACEDRN O=C(CC1(O)CCCC1)NO 307201920 629753116 /nfs/dbraw/zinc/75/31/16/629753116.db2.gz CUYKBETUJMAHAZ-UHFFFAOYSA-N 0 0 159.185 0.187 20 30 ACEDRN Cc1nnc(S[C@H](C)C#N)n1N 307231000 629753808 /nfs/dbraw/zinc/75/38/08/629753808.db2.gz AVVVTQQYGYQHRJ-SCSAIBSYSA-N 0 0 183.240 0.305 20 30 ACEDRN CC#CC(=O)NCC[C@@H](O)CC 234075172 629756746 /nfs/dbraw/zinc/75/67/46/629756746.db2.gz GFBFWXXABJLZRT-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CN(CC#N)CN1CCSC1=O 307307691 629759202 /nfs/dbraw/zinc/75/92/02/629759202.db2.gz ZIIGBXYLGNJELL-UHFFFAOYSA-N 0 0 185.252 0.568 20 30 ACEDRN CC#CC(=O)N[C@](C)(CC)CCO 234077776 629760212 /nfs/dbraw/zinc/76/02/12/629760212.db2.gz JPCAPOUWXCPPEE-SNVBAGLBSA-N 0 0 183.251 0.677 20 30 ACEDRN Fc1cncnc1N=NC1COC1 307358434 629760887 /nfs/dbraw/zinc/76/08/87/629760887.db2.gz YMALYBPOGPLMBL-UHFFFAOYSA-N 0 0 182.158 0.414 20 30 ACEDRN C#CC(=O)N1CCC[C@](C)(C#N)C1 307351699 629761068 /nfs/dbraw/zinc/76/10/68/629761068.db2.gz QMFAJNWBNWAZSH-SNVBAGLBSA-N 0 0 176.219 0.772 20 30 ACEDRN CC#CC(=O)N[C@](C)(C#N)COC 307370199 629761178 /nfs/dbraw/zinc/76/11/78/629761178.db2.gz OTCUVTOQFFFXRZ-SECBINFHSA-N 0 0 180.207 0.055 20 30 ACEDRN C#CC(=O)N1CCC[C@@](C)(C#N)C1 307351697 629761450 /nfs/dbraw/zinc/76/14/50/629761450.db2.gz QMFAJNWBNWAZSH-JTQLQIEISA-N 0 0 176.219 0.772 20 30 ACEDRN CC(C)C1(O)CN(C(=O)[C@@H](C)C#N)C1 307345622 629761477 /nfs/dbraw/zinc/76/14/77/629761477.db2.gz WCCFRWYPINDIKJ-QMMMGPOBSA-N 0 0 196.250 0.375 20 30 ACEDRN CC#CC(=O)N[C@@](C)(C#N)COC 307370200 629762317 /nfs/dbraw/zinc/76/23/17/629762317.db2.gz OTCUVTOQFFFXRZ-VIFPVBQESA-N 0 0 180.207 0.055 20 30 ACEDRN CC(C)C1(O)CN(C(=O)[C@H](C)C#N)C1 307345620 629763519 /nfs/dbraw/zinc/76/35/19/629763519.db2.gz WCCFRWYPINDIKJ-MRVPVSSYSA-N 0 0 196.250 0.375 20 30 ACEDRN COC1CN(c2ncncc2C#N)C1 307337032 629763574 /nfs/dbraw/zinc/76/35/74/629763574.db2.gz OLOVJJWEBICPKR-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN Cn1cnc([N+](=O)[O-])c1NCCC#N 307358961 629763889 /nfs/dbraw/zinc/76/38/89/629763889.db2.gz DFEHKGITAHGIPP-UHFFFAOYSA-N 0 0 195.182 0.654 20 30 ACEDRN N#Cc1cccc(N[C@@H]2CC[C@H]2O)n1 307351420 629764390 /nfs/dbraw/zinc/76/43/90/629764390.db2.gz BFJUBVZMAYYKMK-RKDXNWHRSA-N 0 0 189.218 0.888 20 30 ACEDRN C=C(C)CNC(=O)c1cnn(C)n1 307351900 629764393 /nfs/dbraw/zinc/76/43/93/629764393.db2.gz AXBPVWZKZJXJMQ-UHFFFAOYSA-N 0 0 180.211 0.121 20 30 ACEDRN C#CCSc1nnnn1C(C)C 307430977 629764888 /nfs/dbraw/zinc/76/48/88/629764888.db2.gz WIVSRTCZLJGWIH-UHFFFAOYSA-N 0 0 182.252 0.979 20 30 ACEDRN C#CCCNC(=O)c1cn(CC)nn1 932787282 629768475 /nfs/dbraw/zinc/76/84/75/629768475.db2.gz BCCNDWOZVZJGHK-UHFFFAOYSA-N 0 0 192.222 0.051 20 30 ACEDRN C=CCNC(=S)NN=C1COC1 307480091 629768639 /nfs/dbraw/zinc/76/86/39/629768639.db2.gz GKAQOVQYZWYOPO-UHFFFAOYSA-N 0 0 185.252 0.023 20 30 ACEDRN FC(F)CON=C1COC1 307490261 629768680 /nfs/dbraw/zinc/76/86/80/629768680.db2.gz PAOJHVIHTBSHBV-UHFFFAOYSA-N 0 0 151.112 0.654 20 30 ACEDRN O=C(NO)c1ccc(NC2CC2)nc1 307493311 629769552 /nfs/dbraw/zinc/76/95/52/629769552.db2.gz QOWDCHWQORCHHU-UHFFFAOYSA-N 0 0 193.206 0.775 20 30 ACEDRN C=CCOC(=O)[C@H](C)NC(C)=O 200061433 629769804 /nfs/dbraw/zinc/76/98/04/629769804.db2.gz YXPCAHVUZOPQAO-LURJTMIESA-N 0 0 171.196 0.240 20 30 ACEDRN N#CCOC(=O)c1ccc(C#N)o1 307487315 629771088 /nfs/dbraw/zinc/77/10/88/629771088.db2.gz VUZJFMIOIQOIFJ-UHFFFAOYSA-N 0 0 176.131 0.832 20 30 ACEDRN N#Cc1ccc(SC2COC2)nn1 307580372 629783103 /nfs/dbraw/zinc/78/31/03/629783103.db2.gz XCUOITFLANGBHS-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1ccncc1N 307509020 629771500 /nfs/dbraw/zinc/77/15/00/629771500.db2.gz SDZHPRPORPDPGO-LURJTMIESA-N 0 0 191.190 0.733 20 30 ACEDRN CC[C@](C)(OC)C(=O)NCCC#N 234113646 629771516 /nfs/dbraw/zinc/77/15/16/629771516.db2.gz XJCCPWRQJBPACM-VIFPVBQESA-N 0 0 184.239 0.831 20 30 ACEDRN N#CCCN1C[C@@H]2C[C@]2(CO)C1 307517465 629771704 /nfs/dbraw/zinc/77/17/04/629771704.db2.gz JLDZVPBZMVQSKS-DTWKUNHWSA-N 0 0 166.224 0.214 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(CC)OC 234120576 629774434 /nfs/dbraw/zinc/77/44/34/629774434.db2.gz AWGLVAAORYBRFV-WPRPVWTQSA-N 0 0 183.251 0.939 20 30 ACEDRN N#CCCN1C[C@H]2C[C@@]2(CO)C1 307517463 629774560 /nfs/dbraw/zinc/77/45/60/629774560.db2.gz JLDZVPBZMVQSKS-BDAKNGLRSA-N 0 0 166.224 0.214 20 30 ACEDRN C[C@H](C#N)OC(=O)c1csc(N)n1 307509478 629775143 /nfs/dbraw/zinc/77/51/43/629775143.db2.gz JRHWDDJMGSOOCX-SCSAIBSYSA-N 0 0 197.219 0.794 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1csc(N)n1 307509472 629775173 /nfs/dbraw/zinc/77/51/73/629775173.db2.gz JRHWDDJMGSOOCX-BYPYZUCNSA-N 0 0 197.219 0.794 20 30 ACEDRN C[C@H](C#N)OC(=O)c1ccncc1N 307509021 629775435 /nfs/dbraw/zinc/77/54/35/629775435.db2.gz SDZHPRPORPDPGO-ZCFIWIBFSA-N 0 0 191.190 0.733 20 30 ACEDRN Cc1ccc(N=NC2COC2)nn1 307518461 629775811 /nfs/dbraw/zinc/77/58/11/629775811.db2.gz VEMWGIAIRQTONI-UHFFFAOYSA-N 0 0 178.195 0.583 20 30 ACEDRN CC(C)(C#N)C(=O)O[C@@H]1CCOC1 307507234 629776420 /nfs/dbraw/zinc/77/64/20/629776420.db2.gz ZIEAFEGYSOBOCK-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@@](O)(C(=O)NCC#N)C1CCC1 307528159 629777273 /nfs/dbraw/zinc/77/72/73/629777273.db2.gz GIHONMVNCAQCSU-VIFPVBQESA-N 0 0 182.223 0.177 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(CC)OC 234125181 629777371 /nfs/dbraw/zinc/77/73/71/629777371.db2.gz AWGLVAAORYBRFV-SCZZXKLOSA-N 0 0 183.251 0.939 20 30 ACEDRN C[C@](O)(C(=O)NCC#N)C1CCC1 307528154 629777964 /nfs/dbraw/zinc/77/79/64/629777964.db2.gz GIHONMVNCAQCSU-SECBINFHSA-N 0 0 182.223 0.177 20 30 ACEDRN CC(C)(F)C(=O)Nc1n[nH]cc1C#N 307531772 629778043 /nfs/dbraw/zinc/77/80/43/629778043.db2.gz XVRKQFGNXHDZFN-UHFFFAOYSA-N 0 0 196.185 0.968 20 30 ACEDRN O=C1NC[C@H](CON=C2CCC2)O1 307526217 629778571 /nfs/dbraw/zinc/77/85/71/629778571.db2.gz JNIPEXXRPSWMHU-SSDOTTSWSA-N 0 0 184.195 0.651 20 30 ACEDRN C#CCSCC(=O)N(C)[C@H](C)C#N 891123238 629778930 /nfs/dbraw/zinc/77/89/30/629778930.db2.gz WOCBEQFNVUALRD-MRVPVSSYSA-N 0 0 196.275 0.723 20 30 ACEDRN CN1CC[C@H](ON=C2CCC2)C1=O 307525038 629778955 /nfs/dbraw/zinc/77/89/55/629778955.db2.gz RBGWFIBLZKHIKX-QMMMGPOBSA-N 0 0 182.223 0.774 20 30 ACEDRN C=CCCN(C)C(=O)NCC#CCO 923772224 629779470 /nfs/dbraw/zinc/77/94/70/629779470.db2.gz CXDLKUVSKUYXFC-UHFFFAOYSA-N 0 0 196.250 0.200 20 30 ACEDRN CC(C)c1cc(C(=O)NO)on1 307524641 629779666 /nfs/dbraw/zinc/77/96/66/629779666.db2.gz QTUQVKBAPKYXCB-UHFFFAOYSA-N 0 0 170.168 0.917 20 30 ACEDRN CC(C)=CC(=O)N(C)CC#N 307523504 629779763 /nfs/dbraw/zinc/77/97/63/629779763.db2.gz QESKLRNFUJORRE-UHFFFAOYSA-N 0 0 152.197 0.935 20 30 ACEDRN C#CCSCC(=O)N(C)[C@@H](C)C#N 891123247 629779983 /nfs/dbraw/zinc/77/99/83/629779983.db2.gz WOCBEQFNVUALRD-QMMMGPOBSA-N 0 0 196.275 0.723 20 30 ACEDRN O=C1NC[C@@H](CON=C2CCC2)O1 307526218 629779988 /nfs/dbraw/zinc/77/99/88/629779988.db2.gz JNIPEXXRPSWMHU-ZETCQYMHSA-N 0 0 184.195 0.651 20 30 ACEDRN N#CCCNC(=O)c1cc[nH]c1 307525201 629780289 /nfs/dbraw/zinc/78/02/89/629780289.db2.gz DMGUBPVEOURBKE-UHFFFAOYSA-N 0 0 163.180 0.658 20 30 ACEDRN CCc1nnc(S[C@@H](C)C#N)n1N 307528685 629780521 /nfs/dbraw/zinc/78/05/21/629780521.db2.gz TWUXRCZFWMJPON-YFKPBYRVSA-N 0 0 197.267 0.558 20 30 ACEDRN CC[C@@H](C)[C@H](OC)C(=O)NO 307566882 629781594 /nfs/dbraw/zinc/78/15/94/629781594.db2.gz PBXWUYZYINEMCF-RITPCOANSA-N 0 0 161.201 0.553 20 30 ACEDRN C#CCCN1CC[S@@](=O)C[C@@H](C)C1 307577218 629782095 /nfs/dbraw/zinc/78/20/95/629782095.db2.gz LRRPXSADVVMFBP-GXFFZTMASA-N 0 0 199.319 0.710 20 30 ACEDRN CC#CC(=O)N1CCOC[C@H]1CC 307578264 629782279 /nfs/dbraw/zinc/78/22/79/629782279.db2.gz NJIBOPGTKVOGSM-SECBINFHSA-N 0 0 181.235 0.647 20 30 ACEDRN FC(F)(F)CON=C1COC1 307595504 629782991 /nfs/dbraw/zinc/78/29/91/629782991.db2.gz KIHMCRJBYCYGHU-UHFFFAOYSA-N 0 0 169.102 0.952 20 30 ACEDRN CC[C@@H](C)[C@@H](OC)C(=O)NO 307566881 629783093 /nfs/dbraw/zinc/78/30/93/629783093.db2.gz PBXWUYZYINEMCF-PHDIDXHHSA-N 0 0 161.201 0.553 20 30 ACEDRN C#CCN(C)c1cc(C#N)nc(C)n1 307586166 629783807 /nfs/dbraw/zinc/78/38/07/629783807.db2.gz OXVJADDLDPPMDU-UHFFFAOYSA-N 0 0 186.218 0.726 20 30 ACEDRN C#CCONC(=O)[C@@H](C)CC 307567646 629783892 /nfs/dbraw/zinc/78/38/92/629783892.db2.gz QXBIVDKDZAVCNK-ZETCQYMHSA-N 0 0 155.197 0.714 20 30 ACEDRN CN(CC#N)CN1CCCC1=O 307583693 629784312 /nfs/dbraw/zinc/78/43/12/629784312.db2.gz ZNGJYQIALWSXFU-UHFFFAOYSA-N 0 0 167.212 0.022 20 30 ACEDRN CC(C)c1cc(C(=O)NO)n(C)n1 307602133 629793132 /nfs/dbraw/zinc/79/31/32/629793132.db2.gz SXDHEWFBSKFYRT-UHFFFAOYSA-N 0 0 183.211 0.663 20 30 ACEDRN C#CCONC(=O)c1cccnc1 307586662 629785357 /nfs/dbraw/zinc/78/53/57/629785357.db2.gz QKEQVUFQUPOWND-UHFFFAOYSA-N 0 0 176.175 0.376 20 30 ACEDRN CC[C@H](C)[C@H](OC)C(=O)NO 307566883 629785622 /nfs/dbraw/zinc/78/56/22/629785622.db2.gz PBXWUYZYINEMCF-WDSKDSINSA-N 0 0 161.201 0.553 20 30 ACEDRN C=CCOC(=O)c1cc[nH]n1 307569438 629785944 /nfs/dbraw/zinc/78/59/44/629785944.db2.gz WBIPNPFBKYPTIK-UHFFFAOYSA-N 0 0 152.153 0.753 20 30 ACEDRN O=C(C[C@@H]1CSCCS1)NO 307563925 629786155 /nfs/dbraw/zinc/78/61/55/629786155.db2.gz AYTPPBIDDITIAE-RXMQYKEDSA-N 0 0 193.293 0.731 20 30 ACEDRN CCON(C)c1cc(C#N)ncn1 307568334 629786581 /nfs/dbraw/zinc/78/65/81/629786581.db2.gz VUSIHKCGODXBQC-UHFFFAOYSA-N 0 0 178.195 0.736 20 30 ACEDRN CC[C@H](C)[C@@H](OC)C(=O)NO 307566880 629786834 /nfs/dbraw/zinc/78/68/34/629786834.db2.gz PBXWUYZYINEMCF-NTSWFWBYSA-N 0 0 161.201 0.553 20 30 ACEDRN C[C@H](C(=O)NO)c1ccco1 307577138 629786918 /nfs/dbraw/zinc/78/69/18/629786918.db2.gz LICZUSDMCVWFTL-YFKPBYRVSA-N 0 0 155.153 0.889 20 30 ACEDRN C#CCNC(=O)CCCC#N 307614036 629787684 /nfs/dbraw/zinc/78/76/84/629787684.db2.gz MOXJXMFLXSPWGX-UHFFFAOYSA-N 0 0 150.181 0.430 20 30 ACEDRN Cc1ccnc(N2CC(C#N)C2)n1 307620625 629787752 /nfs/dbraw/zinc/78/77/52/629787752.db2.gz FNROJTQAZYMINO-UHFFFAOYSA-N 0 0 174.207 0.745 20 30 ACEDRN C[C@@H](OCC1CC1)C(=O)NO 307627034 629788917 /nfs/dbraw/zinc/78/89/17/629788917.db2.gz RJWTYNSNIVKWRA-RXMQYKEDSA-N 0 0 159.185 0.307 20 30 ACEDRN O=C(NO)c1csc2cncn12 307614508 629789374 /nfs/dbraw/zinc/78/93/74/629789374.db2.gz OXEFYBJURHVQHI-UHFFFAOYSA-N 0 0 183.192 0.515 20 30 ACEDRN COC1CN(c2ccc(C#N)nn2)C1 307608339 629790084 /nfs/dbraw/zinc/79/00/84/629790084.db2.gz GOQOJKOJXCWUFI-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN C#CCNC(=S)NCCCC 307608191 629791347 /nfs/dbraw/zinc/79/13/47/629791347.db2.gz CZGHWIXDSJMZOI-UHFFFAOYSA-N 0 0 170.281 0.884 20 30 ACEDRN CCc1cncc(C(=O)NO)c1 307627360 629791989 /nfs/dbraw/zinc/79/19/89/629791989.db2.gz LIWJOWCUYLLUMB-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C1OCC1=NOCC1CC1 307624919 629792898 /nfs/dbraw/zinc/79/28/98/629792898.db2.gz JDXDWNNROWVPTM-UHFFFAOYSA-N 0 0 141.170 0.799 20 30 ACEDRN C[C@H](NC(=O)C(C)(C)C)C(=O)NO 307615782 629795151 /nfs/dbraw/zinc/79/51/51/629795151.db2.gz QZGUOZSHTLJBLJ-YFKPBYRVSA-N 0 0 188.227 0.043 20 30 ACEDRN C#CCN(CC#CC)C(C)=O 307618667 629795320 /nfs/dbraw/zinc/79/53/20/629795320.db2.gz ZPCJGVONORTCOC-UHFFFAOYSA-N 0 0 149.193 0.491 20 30 ACEDRN CC(C)CO[C@@H](C)C(=O)NO 307629351 629796210 /nfs/dbraw/zinc/79/62/10/629796210.db2.gz LFTFKAUXIYWPGQ-LURJTMIESA-N 0 0 161.201 0.553 20 30 ACEDRN CNC(=S)NCCCCC#N 307619908 629796703 /nfs/dbraw/zinc/79/67/03/629796703.db2.gz ZUZPJGUHMHLTSJ-UHFFFAOYSA-N 0 0 171.269 0.774 20 30 ACEDRN C#CCN(C)[C@H](C)C[S@](C)=O 307635223 629796842 /nfs/dbraw/zinc/79/68/42/629796842.db2.gz RBCSTWSZRIHEFQ-KCJUWKMLSA-N 0 0 173.281 0.318 20 30 ACEDRN CC(C)CNN=C1COCCOC1 307630243 629796942 /nfs/dbraw/zinc/79/69/42/629796942.db2.gz NTSMEOGKIJAOTD-UHFFFAOYSA-N 0 0 186.255 0.635 20 30 ACEDRN C#CCNC(=O)Cc1cc(C)[nH]n1 307630792 629797180 /nfs/dbraw/zinc/79/71/80/629797180.db2.gz OGZQGGDBRPWHSO-UHFFFAOYSA-N 0 0 177.207 0.010 20 30 ACEDRN C[C@@H](C#N)OC(=O)C1=COCC1 307630170 629797266 /nfs/dbraw/zinc/79/72/66/629797266.db2.gz YHRMDAMVTQHFBW-LURJTMIESA-N 0 0 167.164 0.746 20 30 ACEDRN C=CCNC(=S)NCC(F)F 307618495 629797675 /nfs/dbraw/zinc/79/76/75/629797675.db2.gz TWPCSASKTZDJTA-UHFFFAOYSA-N 0 0 180.223 0.902 20 30 ACEDRN C[C@@H](NC(=O)C(C)(C)C)C(=O)NO 307615780 629798406 /nfs/dbraw/zinc/79/84/06/629798406.db2.gz QZGUOZSHTLJBLJ-RXMQYKEDSA-N 0 0 188.227 0.043 20 30 ACEDRN CC(C)CO[C@H](C)C(=O)NO 307629362 629798440 /nfs/dbraw/zinc/79/84/40/629798440.db2.gz LFTFKAUXIYWPGQ-ZCFIWIBFSA-N 0 0 161.201 0.553 20 30 ACEDRN CC(C)(C#N)C(=O)OCCO 307671275 629799652 /nfs/dbraw/zinc/79/96/52/629799652.db2.gz SLQKDIGYHKYKIG-UHFFFAOYSA-N 0 0 157.169 0.072 20 30 ACEDRN C#CC(=O)N(CC)CC(F)F 307678471 629799785 /nfs/dbraw/zinc/79/97/85/629799785.db2.gz OJGBWXAZBOYIEO-UHFFFAOYSA-N 0 0 161.151 0.733 20 30 ACEDRN CC(C)c1cc(C(=O)NO)nn1C 307755712 629811626 /nfs/dbraw/zinc/81/16/26/629811626.db2.gz FEEBSFMCQFLWKL-UHFFFAOYSA-N 0 0 183.211 0.663 20 30 ACEDRN CO[C@H](C)C(=O)O[C@@H](C)C#N 307673523 629801160 /nfs/dbraw/zinc/80/11/60/629801160.db2.gz ACLXLMMSRUZLTQ-NTSWFWBYSA-N 0 0 157.169 0.477 20 30 ACEDRN C#CCN(CC#N)CCC#N 307670406 629801223 /nfs/dbraw/zinc/80/12/23/629801223.db2.gz QBUSKUMQBMGGMP-UHFFFAOYSA-N 0 0 147.181 0.359 20 30 ACEDRN C/C=C/C(=O)N(CC)CC#N 307671280 629801230 /nfs/dbraw/zinc/80/12/30/629801230.db2.gz SNAXWLMAYBNOLI-HWKANZROSA-N 0 0 152.197 0.935 20 30 ACEDRN NC(CCO)=NOC1CCC1 307643302 629801288 /nfs/dbraw/zinc/80/12/88/629801288.db2.gz ONFNUIDLRRRFGU-UHFFFAOYSA-N 0 0 158.201 0.210 20 30 ACEDRN CO[C@@H](C)C(=O)O[C@@H](C)C#N 307673543 629801417 /nfs/dbraw/zinc/80/14/17/629801417.db2.gz ACLXLMMSRUZLTQ-WDSKDSINSA-N 0 0 157.169 0.477 20 30 ACEDRN CO[C@H](C)C(=O)O[C@H](C)C#N 307673533 629801936 /nfs/dbraw/zinc/80/19/36/629801936.db2.gz ACLXLMMSRUZLTQ-PHDIDXHHSA-N 0 0 157.169 0.477 20 30 ACEDRN CO[C@@H](C)C(=O)O[C@H](C)C#N 307673539 629801951 /nfs/dbraw/zinc/80/19/51/629801951.db2.gz ACLXLMMSRUZLTQ-RITPCOANSA-N 0 0 157.169 0.477 20 30 ACEDRN C#CCNC(=S)N(CC)OC 307644281 629802123 /nfs/dbraw/zinc/80/21/23/629802123.db2.gz SSBVWUGAEFFBMQ-UHFFFAOYSA-N 0 0 172.253 0.377 20 30 ACEDRN COC1(C(=O)NO)CCCC1 307655855 629803321 /nfs/dbraw/zinc/80/33/21/629803321.db2.gz XTEYUTAHHAWMDN-UHFFFAOYSA-N 0 0 159.185 0.451 20 30 ACEDRN O=C(NO)[C@@H]1OC[C@@H]2CCC[C@@H]21 307656879 629803342 /nfs/dbraw/zinc/80/33/42/629803342.db2.gz ZIVYYCZUVWVZHZ-LYFYHCNISA-N 0 0 171.196 0.307 20 30 ACEDRN C=C(C)COC(=O)COC 307660555 629803498 /nfs/dbraw/zinc/80/34/98/629803498.db2.gz CGSRLJYDPDSONF-UHFFFAOYSA-N 0 0 144.170 0.752 20 30 ACEDRN Cc1n[nH]cc1C(=O)O[C@@H](C)C#N 307666580 629803502 /nfs/dbraw/zinc/80/35/02/629803502.db2.gz MZWPFNGCHCRNPE-YFKPBYRVSA-N 0 0 179.179 0.787 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1CCO[C@@H]1C 307692577 629803947 /nfs/dbraw/zinc/80/39/47/629803947.db2.gz RUURSTPPGJEEDA-PRJMDXOYSA-N 0 0 183.207 0.867 20 30 ACEDRN CO[C@@H](C)C(N)=NOC(C)C 307700095 629804315 /nfs/dbraw/zinc/80/43/15/629804315.db2.gz LNAMOONSTYVGIG-LURJTMIESA-N 0 0 160.217 0.719 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C)C=C 307701382 629804455 /nfs/dbraw/zinc/80/44/55/629804455.db2.gz RSEQQPOKSOVZAS-JGVFFNPUSA-N 0 0 166.224 0.882 20 30 ACEDRN COCCC1(C(=O)NO)CC1 307693976 629804581 /nfs/dbraw/zinc/80/45/81/629804581.db2.gz VEEFUVUUIFQJSK-UHFFFAOYSA-N 0 0 159.185 0.309 20 30 ACEDRN C#CCNC(=O)N(C)OCC 307695147 629804826 /nfs/dbraw/zinc/80/48/26/629804826.db2.gz ZMGRSIBOQDUMDL-UHFFFAOYSA-N 0 0 156.185 0.213 20 30 ACEDRN CO[C@H](C)C(N)=NOC(C)C 307700096 629804940 /nfs/dbraw/zinc/80/49/40/629804940.db2.gz LNAMOONSTYVGIG-ZCFIWIBFSA-N 0 0 160.217 0.719 20 30 ACEDRN C[C@@H]1OCC[C@H]1C(=O)O[C@H](C)C#N 307692573 629805235 /nfs/dbraw/zinc/80/52/35/629805235.db2.gz RUURSTPPGJEEDA-GJMOJQLCSA-N 0 0 183.207 0.867 20 30 ACEDRN COCCC(C)(C)C(=O)NO 307695250 629805250 /nfs/dbraw/zinc/80/52/50/629805250.db2.gz ZZOUZWOWFAWHFQ-UHFFFAOYSA-N 0 0 161.201 0.555 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CCO[C@@H]1C 307692571 629805408 /nfs/dbraw/zinc/80/54/08/629805408.db2.gz RUURSTPPGJEEDA-BWZBUEFSSA-N 0 0 183.207 0.867 20 30 ACEDRN CC#CCN(C)Cc1nonc1C 307711682 629805758 /nfs/dbraw/zinc/80/57/58/629805758.db2.gz UWOOGFDUSQQLAO-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN C[C@@H]1OCC[C@@H]1C(=O)O[C@H](C)C#N 307692572 629805936 /nfs/dbraw/zinc/80/59/36/629805936.db2.gz RUURSTPPGJEEDA-CSMHCCOUSA-N 0 0 183.207 0.867 20 30 ACEDRN C#CCNC(=O)NCCCF 307694945 629805983 /nfs/dbraw/zinc/80/59/83/629805983.db2.gz YNIDRLJNUQWDKQ-UHFFFAOYSA-N 0 0 158.176 0.278 20 30 ACEDRN CC#CCNC(=O)[C@H](O)C(C)(C)C 307695605 629806083 /nfs/dbraw/zinc/80/60/83/629806083.db2.gz FPFQJMPOTLTZAB-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCOC(=O)c1cc(C)no1 307696369 629806090 /nfs/dbraw/zinc/80/60/90/629806090.db2.gz KGBJNGAXMFDHIV-UHFFFAOYSA-N 0 0 165.148 0.773 20 30 ACEDRN O=C(CSCC(F)(F)F)NO 307695759 629806309 /nfs/dbraw/zinc/80/63/09/629806309.db2.gz BXZJMVJMRGPEHF-UHFFFAOYSA-N 0 0 189.158 0.787 20 30 ACEDRN CS[C@H](C)C(=O)NCCC#N 307690586 629808521 /nfs/dbraw/zinc/80/85/21/629808521.db2.gz OYPJGEVDBDHVJG-ZCFIWIBFSA-N 0 0 172.253 0.768 20 30 ACEDRN C=C[C@@H](C)ONC(=O)NCC 307703637 629808596 /nfs/dbraw/zinc/80/85/96/629808596.db2.gz RWGVADYHZQAIFB-ZCFIWIBFSA-N 0 0 158.201 0.812 20 30 ACEDRN CS[C@@H](C)C(=O)NCCC#N 307690583 629808677 /nfs/dbraw/zinc/80/86/77/629808677.db2.gz OYPJGEVDBDHVJG-LURJTMIESA-N 0 0 172.253 0.768 20 30 ACEDRN C#CC(=O)NC[C@H]1CCC[C@@H]1OC 307754286 629809525 /nfs/dbraw/zinc/80/95/25/629809525.db2.gz YVHRWHUUJUHYHR-BDAKNGLRSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN(C)C(=O)C1=COCC1 307750589 629809542 /nfs/dbraw/zinc/80/95/42/629809542.db2.gz KOTZCEPCZLIYTF-UHFFFAOYSA-N 0 0 165.192 0.382 20 30 ACEDRN C#CCN1CC[S@](=O)C[C@H](C)C1 307750996 629809687 /nfs/dbraw/zinc/80/96/87/629809687.db2.gz MBLHVCFIVDVKNX-SKDRFNHKSA-N 0 0 185.292 0.320 20 30 ACEDRN C#CCN(C)[C@@H](C)c1nncn1C 307746157 629809881 /nfs/dbraw/zinc/80/98/81/629809881.db2.gz UOYVEXVTGBDUSR-QMMMGPOBSA-N 0 0 178.239 0.441 20 30 ACEDRN O=C(NO)c1cnc2n1CCCC2 307755161 629810051 /nfs/dbraw/zinc/81/00/51/629810051.db2.gz CQDCTJRBMDWDGH-UHFFFAOYSA-N 0 0 181.195 0.338 20 30 ACEDRN C#CC(=O)N1CCSC[C@H]1C 307752337 629810273 /nfs/dbraw/zinc/81/02/73/629810273.db2.gz RFXMACWSWZHTAP-SSDOTTSWSA-N 0 0 169.249 0.584 20 30 ACEDRN C#CC(=O)Nc1ncccc1OC 307747663 629810318 /nfs/dbraw/zinc/81/03/18/629810318.db2.gz ZHYAOTXICHEMQN-UHFFFAOYSA-N 0 0 176.175 0.662 20 30 ACEDRN CC(C)ON=C(N)CCO 307746149 629810356 /nfs/dbraw/zinc/81/03/56/629810356.db2.gz UNWZOGJVUAFUFV-UHFFFAOYSA-N 0 0 146.190 0.066 20 30 ACEDRN C#CCCN(C)c1ccn(C)n1 307747261 629810379 /nfs/dbraw/zinc/81/03/79/629810379.db2.gz YBOOXUIBQUEUQA-UHFFFAOYSA-N 0 0 163.224 0.880 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCC[C@@H]1OC 307754288 629810908 /nfs/dbraw/zinc/81/09/08/629810908.db2.gz YVHRWHUUJUHYHR-IUCAKERBSA-N 0 0 181.235 0.551 20 30 ACEDRN C=C(CO)C(=O)Nc1scnc1C 307747728 629810917 /nfs/dbraw/zinc/81/09/17/629810917.db2.gz ZOQHZQDRQYUXDI-UHFFFAOYSA-N 0 0 198.247 0.939 20 30 ACEDRN C#CCN1CCNC(=O)[C@H]1CCC 307754471 629811085 /nfs/dbraw/zinc/81/10/85/629811085.db2.gz ZLPFQRLKEBRRJH-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN C#CCCS(=O)(=O)N(C)CC 307757287 629811140 /nfs/dbraw/zinc/81/11/40/629811140.db2.gz KQNRCIUJNSWBOR-UHFFFAOYSA-N 0 0 175.253 0.291 20 30 ACEDRN C#CCN(C)[C@H](C)c1nncn1C 307746156 629811262 /nfs/dbraw/zinc/81/12/62/629811262.db2.gz UOYVEXVTGBDUSR-MRVPVSSYSA-N 0 0 178.239 0.441 20 30 ACEDRN C#CCN1CCO[C@H](C(C)C)C1 307747199 629811272 /nfs/dbraw/zinc/81/12/72/629811272.db2.gz XVNRBCSRXZCKNR-JTQLQIEISA-N 0 0 167.252 0.976 20 30 ACEDRN C#CC(=O)NC[C@@H]1CCC[C@H]1OC 307754287 629811375 /nfs/dbraw/zinc/81/13/75/629811375.db2.gz YVHRWHUUJUHYHR-DTWKUNHWSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCCOC1 307747612 629811423 /nfs/dbraw/zinc/81/14/23/629811423.db2.gz ZEIRCSSVXJUPMX-VIFPVBQESA-N 0 0 181.235 0.553 20 30 ACEDRN C#CCN1CC[S@@](=O)C[C@H](C)C1 307750993 629811462 /nfs/dbraw/zinc/81/14/62/629811462.db2.gz MBLHVCFIVDVKNX-BXKDBHETSA-N 0 0 185.292 0.320 20 30 ACEDRN C#C[C@@H](C)N(C)c1nnc(C)o1 307750848 629811501 /nfs/dbraw/zinc/81/15/01/629811501.db2.gz LJICMOVBKHBQEV-ZCFIWIBFSA-N 0 0 165.196 0.836 20 30 ACEDRN CS/C=C/C(=O)N(C)CC#N 307754698 629811560 /nfs/dbraw/zinc/81/15/60/629811560.db2.gz BDDJGXOITQXGHW-ZZXKWVIFSA-N 0 0 170.237 0.845 20 30 ACEDRN C#CCN1CCNC(=O)[C@@H]1CCC 307754472 629811569 /nfs/dbraw/zinc/81/15/69/629811569.db2.gz ZLPFQRLKEBRRJH-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN CN(CC#N)CCC1OCCO1 307741591 629811648 /nfs/dbraw/zinc/81/16/48/629811648.db2.gz JCNOZYPWRJUKRH-UHFFFAOYSA-N 0 0 170.212 0.205 20 30 ACEDRN C#CC(=O)N1CCSC[C@@H]1C 307752338 629811678 /nfs/dbraw/zinc/81/16/78/629811678.db2.gz RFXMACWSWZHTAP-ZETCQYMHSA-N 0 0 169.249 0.584 20 30 ACEDRN C#CCSCCNC(=O)C#C 307757274 629811815 /nfs/dbraw/zinc/81/18/15/629811815.db2.gz KOLUGEDKXFININ-UHFFFAOYSA-N 0 0 167.233 0.102 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCCOC1 307747611 629811830 /nfs/dbraw/zinc/81/18/30/629811830.db2.gz ZEIRCSSVXJUPMX-SECBINFHSA-N 0 0 181.235 0.553 20 30 ACEDRN N#C[C@@]1(F)CCN(CCF)C1 307759760 629812385 /nfs/dbraw/zinc/81/23/85/629812385.db2.gz TWNBAHAHJMODOF-ZETCQYMHSA-N 0 0 160.167 0.893 20 30 ACEDRN C=CC[N@@H+](CCOCC)CC(=O)[O-] 86138518 629812493 /nfs/dbraw/zinc/81/24/93/629812493.db2.gz BSCBVLQDQHJFBK-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C#CCN(C)C(=O)NC1CC=CC1 307743633 629813172 /nfs/dbraw/zinc/81/31/72/629813172.db2.gz MKTQQWRBDFEKFC-UHFFFAOYSA-N 0 0 178.235 0.980 20 30 ACEDRN C=C(Cl)CNC(=O)C(=C)CO 307758896 629813207 /nfs/dbraw/zinc/81/32/07/629813207.db2.gz QBQHAYLXZCNKKG-UHFFFAOYSA-N 0 0 175.615 0.404 20 30 ACEDRN CC#CC(=O)NOC1CCOCC1 307751991 629813358 /nfs/dbraw/zinc/81/33/58/629813358.db2.gz QEJRGBSWLNYNFB-UHFFFAOYSA-N 0 0 183.207 0.237 20 30 ACEDRN CC#CC(=O)N[C@@H](C)CC(C)=O 307758730 629813493 /nfs/dbraw/zinc/81/34/93/629813493.db2.gz PLZGEPARPLVPHM-ZETCQYMHSA-N 0 0 167.208 0.494 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)COC 307759351 629813564 /nfs/dbraw/zinc/81/35/64/629813564.db2.gz RJHUAHJEZHRWPA-SSDOTTSWSA-N 0 0 155.197 0.113 20 30 ACEDRN N#C[C@]1(F)CCN(CCF)C1 307759759 629813601 /nfs/dbraw/zinc/81/36/01/629813601.db2.gz TWNBAHAHJMODOF-SSDOTTSWSA-N 0 0 160.167 0.893 20 30 ACEDRN C=C(C)CS(=O)(=O)N(C)OC 307759720 629814089 /nfs/dbraw/zinc/81/40/89/629814089.db2.gz SWCPMEONDPGHTM-UHFFFAOYSA-N 0 0 179.241 0.386 20 30 ACEDRN C=C(Cl)CN1CCOC[C@H]1C#N 307759873 629814150 /nfs/dbraw/zinc/81/41/50/629814150.db2.gz UHEWAGTYQWWXLQ-MRVPVSSYSA-N 0 0 186.642 0.963 20 30 ACEDRN C=C(Cl)CN1CCOC[C@@H]1C#N 307759874 629814321 /nfs/dbraw/zinc/81/43/21/629814321.db2.gz UHEWAGTYQWWXLQ-QMMMGPOBSA-N 0 0 186.642 0.963 20 30 ACEDRN C=CCNN=C1C[C@H](C)N(C)C1 307946114 629824646 /nfs/dbraw/zinc/82/46/46/629824646.db2.gz JFMKIXFWXXPVPY-QMMMGPOBSA-N 0 0 167.256 0.842 20 30 ACEDRN C#CC(=O)NCC[C@H](C)OC 307761185 629816991 /nfs/dbraw/zinc/81/69/91/629816991.db2.gz YKEITQHPZLGOPE-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CCCCn1nnnc1C 307760431 629817213 /nfs/dbraw/zinc/81/72/13/629817213.db2.gz VULMWVCUTKMWOE-UHFFFAOYSA-N 0 0 150.185 0.395 20 30 ACEDRN C#CCNC(=O)C[C@@H](C)SC 307761473 629817315 /nfs/dbraw/zinc/81/73/15/629817315.db2.gz ZQFUVJFCZKZHTN-SSDOTTSWSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CC(=O)NCC[C@@H](C)OC 307761184 629817709 /nfs/dbraw/zinc/81/77/09/629817709.db2.gz YKEITQHPZLGOPE-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CCON=C1CCO[C@H]1C 307873843 629819708 /nfs/dbraw/zinc/81/97/08/629819708.db2.gz MYQVDPNXUFMHGQ-ZETCQYMHSA-N 0 0 153.181 0.801 20 30 ACEDRN C#CCON=C1CCO[C@@H]1C 307873840 629820188 /nfs/dbraw/zinc/82/01/88/629820188.db2.gz MYQVDPNXUFMHGQ-SSDOTTSWSA-N 0 0 153.181 0.801 20 30 ACEDRN CCS(=O)(=O)CC(C)=NOC 307896196 629820931 /nfs/dbraw/zinc/82/09/31/629820931.db2.gz ISGLNGXYURJBEG-UHFFFAOYSA-N 0 0 179.241 0.443 20 30 ACEDRN C[C@H]1C[C@H]1C=NNS(C)(=O)=O 307891525 629820979 /nfs/dbraw/zinc/82/09/79/629820979.db2.gz ZZFABZZUXVDJNH-WDSKDSINSA-N 0 0 176.241 0.177 20 30 ACEDRN CCON=C1C(=O)OC[C@@H]1C 307909304 629821379 /nfs/dbraw/zinc/82/13/79/629821379.db2.gz VIHMJWPLLWJACH-YFKPBYRVSA-N 0 0 157.169 0.572 20 30 ACEDRN CCON=Cc1cn(C)nn1 307911006 629821408 /nfs/dbraw/zinc/82/14/08/629821408.db2.gz WMOWGMAJHWHPTQ-UHFFFAOYSA-N 0 0 154.173 0.186 20 30 ACEDRN C/C=C(\C)C(=O)N[C@@H](C)C#N 307882400 629821475 /nfs/dbraw/zinc/82/14/75/629821475.db2.gz RHXLJOWRKCXJBI-KNIZRNDPSA-N 0 0 152.197 0.981 20 30 ACEDRN CCCNN=Cc1cc[nH]n1 307898951 629821521 /nfs/dbraw/zinc/82/15/21/629821521.db2.gz LJHVXOGGPKBDNQ-UHFFFAOYSA-N 0 0 152.201 0.743 20 30 ACEDRN CON=CC(=O)NCCSC 307908776 629821682 /nfs/dbraw/zinc/82/16/82/629821682.db2.gz UQZDMRFOMUWNSW-UHFFFAOYSA-N 0 0 176.241 0.098 20 30 ACEDRN CON=C(C)c1cnn(C)c1 307907308 629821714 /nfs/dbraw/zinc/82/17/14/629821714.db2.gz SOWWWTVOYPNUIZ-UHFFFAOYSA-N 0 0 153.185 0.791 20 30 ACEDRN C[C@H]1C[C@@H]1C=NNS(C)(=O)=O 307891522 629821789 /nfs/dbraw/zinc/82/17/89/629821789.db2.gz ZZFABZZUXVDJNH-NTSWFWBYSA-N 0 0 176.241 0.177 20 30 ACEDRN CCC/C=C\C(=O)NCC#N 307899222 629822134 /nfs/dbraw/zinc/82/21/34/629822134.db2.gz LMXJNHJDFAQMLW-PLNGDYQASA-N 0 0 152.197 0.982 20 30 ACEDRN C[C@@H]1C[C@@H]1C=NNS(C)(=O)=O 307891523 629822266 /nfs/dbraw/zinc/82/22/66/629822266.db2.gz ZZFABZZUXVDJNH-PHDIDXHHSA-N 0 0 176.241 0.177 20 30 ACEDRN C=CCNC(=S)N(C)OCC 307908388 629822436 /nfs/dbraw/zinc/82/24/36/629822436.db2.gz UJDVWEMLRQGEQN-UHFFFAOYSA-N 0 0 174.269 0.930 20 30 ACEDRN C#CCN(C)C(=O)/C=C\SC 307903835 629822603 /nfs/dbraw/zinc/82/26/03/629822603.db2.gz PVMVAONOIKQTDW-ALCCZGGFSA-N 0 0 169.249 0.955 20 30 ACEDRN C[C@@H]1C[C@H]1C=NNS(C)(=O)=O 307891524 629822738 /nfs/dbraw/zinc/82/27/38/629822738.db2.gz ZZFABZZUXVDJNH-RITPCOANSA-N 0 0 176.241 0.177 20 30 ACEDRN C#CCOCCC(=O)NCC 307910747 629823060 /nfs/dbraw/zinc/82/30/60/629823060.db2.gz WIJFVBAAGKEGNC-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN COCCON=C1CCOC1 307907356 629823115 /nfs/dbraw/zinc/82/31/15/629823115.db2.gz SPRGJJAUYNYBKU-UHFFFAOYSA-N 0 0 159.185 0.426 20 30 ACEDRN CCC(=O)N[C@H]1C[C@@H](NCC#N)C1 1021743466 629823150 /nfs/dbraw/zinc/82/31/50/629823150.db2.gz OMSPUXPZHBWGII-OCAPTIKFSA-N 0 0 181.239 0.157 20 30 ACEDRN C(=NNC1CC1)c1ncc[nH]1 307901026 629823172 /nfs/dbraw/zinc/82/31/72/629823172.db2.gz NDHOBILYQCAWMX-UHFFFAOYSA-N 0 0 150.185 0.496 20 30 ACEDRN COC(CN(C)CC#N)OC 307897367 629823219 /nfs/dbraw/zinc/82/32/19/629823219.db2.gz JTIJOBAQHANHPI-UHFFFAOYSA-N 0 0 158.201 0.061 20 30 ACEDRN C=CCNN=C1C[C@@H](C)N(C)C1 307946113 629824554 /nfs/dbraw/zinc/82/45/54/629824554.db2.gz JFMKIXFWXXPVPY-MRVPVSSYSA-N 0 0 167.256 0.842 20 30 ACEDRN CCC(C)=NOCC(N)=O 307798628 629825087 /nfs/dbraw/zinc/82/50/87/629825087.db2.gz VRTRHMUWABMNPC-UHFFFAOYSA-N 0 0 144.174 0.274 20 30 ACEDRN CON=CC(=O)Nc1cnns1 307948480 629825242 /nfs/dbraw/zinc/82/52/42/629825242.db2.gz AOQYTLDYCXTIOP-UHFFFAOYSA-N 0 0 186.196 0.109 20 30 ACEDRN C=CCNC(=S)NCC[C@H](C)O 307955286 629825554 /nfs/dbraw/zinc/82/55/54/629825554.db2.gz QWBAMUYTWHCVDD-ZETCQYMHSA-N 0 0 188.296 0.407 20 30 ACEDRN N#CCN[C@H]1C[C@@H](NC(=O)C2CC2)C1 1021758040 629825922 /nfs/dbraw/zinc/82/59/22/629825922.db2.gz IHZFUUJQEWFVPW-DTORHVGOSA-N 0 0 193.250 0.157 20 30 ACEDRN C#CCCCN1C(=O)N[C@H](C)C1=O 306327469 629826600 /nfs/dbraw/zinc/82/66/00/629826600.db2.gz XRTIQMCDGICLJK-SSDOTTSWSA-N 0 0 180.207 0.340 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CCCO1 306351157 629826658 /nfs/dbraw/zinc/82/66/58/629826658.db2.gz XDQLHNBNXGAAQB-MRVPVSSYSA-N 0 0 182.223 0.098 20 30 ACEDRN CCCCOCC(=O)OCC#N 307986244 629826995 /nfs/dbraw/zinc/82/69/95/629826995.db2.gz REXVOUFSEDZECW-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN C#CCCOC(=O)[C@@H](C)OCC 307977452 629827213 /nfs/dbraw/zinc/82/72/13/629827213.db2.gz MGWLUHGZTYKRHU-MRVPVSSYSA-N 0 0 170.208 0.978 20 30 ACEDRN C#CC(=O)Nc1cnc(C)nc1 306330526 629827223 /nfs/dbraw/zinc/82/72/23/629827223.db2.gz POYYJEZVMGZJOR-UHFFFAOYSA-N 0 0 161.164 0.357 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CCSC1 306292113 629827248 /nfs/dbraw/zinc/82/72/48/629827248.db2.gz USFHUKFZOJDVCG-MRVPVSSYSA-N 0 0 198.291 0.672 20 30 ACEDRN CC#CCS(=O)(=O)C(F)(F)F 306287989 629827345 /nfs/dbraw/zinc/82/73/45/629827345.db2.gz LZHZYBJFKJRBSX-UHFFFAOYSA-N 0 0 186.154 0.944 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H](C#C)CC 306352564 629827432 /nfs/dbraw/zinc/82/74/32/629827432.db2.gz ZJCMOVBJQHXWFB-DTWKUNHWSA-N 0 0 178.235 0.719 20 30 ACEDRN C#CCN(CCOC)CC(F)F 307976496 629827635 /nfs/dbraw/zinc/82/76/35/629827635.db2.gz LLVGSKNQZVYWRE-UHFFFAOYSA-N 0 0 177.194 0.833 20 30 ACEDRN C#CCCOC(=O)[C@H](C)OCC 307977453 629827668 /nfs/dbraw/zinc/82/76/68/629827668.db2.gz MGWLUHGZTYKRHU-QMMMGPOBSA-N 0 0 170.208 0.978 20 30 ACEDRN COCCN(C)N=C(C)COC 307990877 629827743 /nfs/dbraw/zinc/82/77/43/629827743.db2.gz SZHNWKOSINAMMA-UHFFFAOYSA-N 0 0 174.244 0.587 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCO[C@@H]1C 306231989 629827809 /nfs/dbraw/zinc/82/78/09/629827809.db2.gz KEOCOMFAMSZDIT-HTQZYQBOSA-N 0 0 168.192 0.588 20 30 ACEDRN C#CC(=O)NCCOCCCC 307976974 629827891 /nfs/dbraw/zinc/82/78/91/629827891.db2.gz LZOMZIQLHQVSOO-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#CCCn1cnc([N+](=O)[O-])c1 306279488 629827916 /nfs/dbraw/zinc/82/79/16/629827916.db2.gz YYPGXQTWRLDEKZ-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN C#CCONC(=O)c1ccncc1C 306286316 629828355 /nfs/dbraw/zinc/82/83/55/629828355.db2.gz WSIHWTWPWUAACA-UHFFFAOYSA-N 0 0 190.202 0.685 20 30 ACEDRN COCCON=Cc1ncc[nH]1 307996173 629828437 /nfs/dbraw/zinc/82/84/37/629828437.db2.gz WJCUCWMLDNOOTJ-UHFFFAOYSA-N 0 0 169.184 0.407 20 30 ACEDRN CC#CC(=O)NCC1(CO)CCC1 306319060 629828472 /nfs/dbraw/zinc/82/84/72/629828472.db2.gz ILJCSWSKRYISAG-UHFFFAOYSA-N 0 0 181.235 0.289 20 30 ACEDRN C#CCCCS(=O)(=O)NC(C)C 307972601 629828481 /nfs/dbraw/zinc/82/84/81/629828481.db2.gz ZFPQDVZMLABVBO-UHFFFAOYSA-N 0 0 189.280 0.728 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCCCN1C 306385850 629828484 /nfs/dbraw/zinc/82/84/84/629828484.db2.gz RWKAKMAGKJEDRN-VIFPVBQESA-N 0 0 181.235 0.647 20 30 ACEDRN CCC(C=NOCC(N)=O)CC 307992274 629828495 /nfs/dbraw/zinc/82/84/95/629828495.db2.gz UIKJHJOIWZUNHC-UHFFFAOYSA-N 0 0 172.228 0.910 20 30 ACEDRN C[C@@H](C#N)OCCN(C)CCC#N 308193796 629843343 /nfs/dbraw/zinc/84/33/43/629843343.db2.gz PKAHOFZVYFCCGQ-VIFPVBQESA-N 0 0 181.239 0.761 20 30 ACEDRN C#C[C@H](NC(=O)NOC)C(C)(C)C 306446030 629830596 /nfs/dbraw/zinc/83/05/96/629830596.db2.gz UJCYVMBQFVMJOD-ZETCQYMHSA-N 0 0 184.239 0.895 20 30 ACEDRN C#C[C@H](C)NS(=O)(=O)c1ccoc1 306493089 629830617 /nfs/dbraw/zinc/83/06/17/629830617.db2.gz YRGLEXQVIFLKQA-ZETCQYMHSA-N 0 0 199.231 0.580 20 30 ACEDRN COCC(=O)OCCCCC#N 308096840 629832683 /nfs/dbraw/zinc/83/26/83/629832683.db2.gz ZIQFYWROKJHZPX-UHFFFAOYSA-N 0 0 171.196 0.870 20 30 ACEDRN C#CCCOC(=O)C1=COCC1 308088527 629832691 /nfs/dbraw/zinc/83/26/91/629832691.db2.gz RDQIANLSLOHALK-UHFFFAOYSA-N 0 0 166.176 0.857 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCCC#N 308083340 629832715 /nfs/dbraw/zinc/83/27/15/629832715.db2.gz LFOIBLLIIIYQGS-SSDOTTSWSA-N 0 0 169.180 0.380 20 30 ACEDRN C#CCOCCC(=O)NCCF 308096870 629832742 /nfs/dbraw/zinc/83/27/42/629832742.db2.gz ZNHNIWMVZAWHAY-UHFFFAOYSA-N 0 0 173.187 0.112 20 30 ACEDRN C#CCNC(=O)c1cc(CC)n[nH]1 307104310 629832791 /nfs/dbraw/zinc/83/27/91/629832791.db2.gz BCJFNDVJZKAPLG-UHFFFAOYSA-N 0 0 177.207 0.335 20 30 ACEDRN C#C[C@H](C)N(C)CN1CCCC1=O 307329905 629833353 /nfs/dbraw/zinc/83/33/53/629833353.db2.gz XIRBMYKMQZKTGY-VIFPVBQESA-N 0 0 180.251 0.520 20 30 ACEDRN CC#CC(=O)N1CCOCC1(C)C 307324997 629833446 /nfs/dbraw/zinc/83/34/46/629833446.db2.gz SKXHXKLJOQYNEW-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCCOC1 307498587 629833820 /nfs/dbraw/zinc/83/38/20/629833820.db2.gz SNHHQRDGEHPIEE-MRVPVSSYSA-N 0 0 168.192 0.589 20 30 ACEDRN C#CC(=O)N1CCOC(C)(C)C1 307317171 629833848 /nfs/dbraw/zinc/83/38/48/629833848.db2.gz KGUHMMCIJHDLIQ-UHFFFAOYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCOCCC(=O)N(C)OC 308023755 629833884 /nfs/dbraw/zinc/83/38/84/629833884.db2.gz XJHZMJUTAAPOOA-UHFFFAOYSA-N 0 0 171.196 0.046 20 30 ACEDRN C#CC(=O)N1CCC[C@H]1C[C@@H](C)O 307415760 629834050 /nfs/dbraw/zinc/83/40/50/629834050.db2.gz VOGSNIXAOPROQP-BDAKNGLRSA-N 0 0 181.235 0.382 20 30 ACEDRN C#C[C@@H](C)N(C)CN1CCCC1=O 307329904 629834095 /nfs/dbraw/zinc/83/40/95/629834095.db2.gz XIRBMYKMQZKTGY-SECBINFHSA-N 0 0 180.251 0.520 20 30 ACEDRN C=C(CO)C(=O)Nc1ncc(C)s1 307419914 629834176 /nfs/dbraw/zinc/83/41/76/629834176.db2.gz HEBXCPMEAQPFGX-UHFFFAOYSA-N 0 0 198.247 0.939 20 30 ACEDRN C#CCOC(=O)CCCCOC 308022914 629834531 /nfs/dbraw/zinc/83/45/31/629834531.db2.gz XCSMBKZFAOYLJA-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C1CC(=NN[C@@H]2CCSC2)CO1 308130500 629835305 /nfs/dbraw/zinc/83/53/05/629835305.db2.gz XCKUHLBXRKTRFU-MRVPVSSYSA-N 0 0 186.280 0.858 20 30 ACEDRN CC(C)CCC(N)=NOCC(N)=O 308136680 629835347 /nfs/dbraw/zinc/83/53/47/629835347.db2.gz FUUNVSMDPWGSNZ-UHFFFAOYSA-N 0 0 187.243 0.197 20 30 ACEDRN C#CCN1CCCNC(=O)[C@H]1CC 933222978 629835884 /nfs/dbraw/zinc/83/58/84/629835884.db2.gz MPJSUWMATFBXPS-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN C#CCCCC(=O)N[C@@H](C)CO 308140027 629836015 /nfs/dbraw/zinc/83/60/15/629836015.db2.gz GUPGFOASBJVHJE-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CC(C)CNN=C1C(=O)OC[C@H]1C 308137021 629836358 /nfs/dbraw/zinc/83/63/58/629836358.db2.gz FZRSBMOOGUEHLE-SSDOTTSWSA-N 0 0 184.239 0.781 20 30 ACEDRN CC#CC(=O)N1CCC[C@H]1C[C@@H](C)O 307541358 629836398 /nfs/dbraw/zinc/83/63/98/629836398.db2.gz OAHFFEMUOBLQRX-ZJUUUORDSA-N 0 0 195.262 0.772 20 30 ACEDRN C#C[C@@H](C)N(C)Cn1ccsc1=O 307581590 629836532 /nfs/dbraw/zinc/83/65/32/629836532.db2.gz RQKVWZONBGWHOT-MRVPVSSYSA-N 0 0 196.275 0.821 20 30 ACEDRN C#CC(=O)NC[C@H](CC)OC 307569765 629836579 /nfs/dbraw/zinc/83/65/79/629836579.db2.gz WSWGAIZVTMZMHH-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN CC(C)CNN=Cc1ccnn1C 308130750 629836592 /nfs/dbraw/zinc/83/65/92/629836592.db2.gz ARWSRUPQECUJFR-UHFFFAOYSA-N 0 0 180.255 1.000 20 30 ACEDRN C#CCCCC(=O)NC[C@H](C)O 308139191 629836692 /nfs/dbraw/zinc/83/66/92/629836692.db2.gz GHOPPMNSGZQACC-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C1CC(=NN[C@H]2CCSC2)CO1 308130508 629836706 /nfs/dbraw/zinc/83/67/06/629836706.db2.gz XCKUHLBXRKTRFU-QMMMGPOBSA-N 0 0 186.280 0.858 20 30 ACEDRN CC(C)CNN=C1C(=O)OC[C@@H]1C 308137022 629836715 /nfs/dbraw/zinc/83/67/15/629836715.db2.gz FZRSBMOOGUEHLE-ZETCQYMHSA-N 0 0 184.239 0.781 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@@H]1CCOC1 307596934 629836718 /nfs/dbraw/zinc/83/67/18/629836718.db2.gz NBCRLVNPTIVLQR-MWLCHTKSSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCNC(=O)c1cnn(CC)c1 307598849 629838045 /nfs/dbraw/zinc/83/80/45/629838045.db2.gz PLZDZKHYBXWELO-UHFFFAOYSA-N 0 0 177.207 0.266 20 30 ACEDRN C#CCCCC(=O)N[C@H]1CCOC1 308157332 629838508 /nfs/dbraw/zinc/83/85/08/629838508.db2.gz BRRZYRWDFIAFLH-VIFPVBQESA-N 0 0 181.235 0.695 20 30 ACEDRN C#CCCOC(=O)[C@@](C)(O)C(C)C 308153267 629838821 /nfs/dbraw/zinc/83/88/21/629838821.db2.gz POUOINNFGFQJOQ-JTQLQIEISA-N 0 0 184.235 0.960 20 30 ACEDRN CC(C)(CO)C(=O)OCCCC#N 308152828 629838832 /nfs/dbraw/zinc/83/88/32/629838832.db2.gz PKICECCEEHOPGW-UHFFFAOYSA-N 0 0 185.223 0.852 20 30 ACEDRN COCC(C)=NN1CCOCC1 308157938 629838859 /nfs/dbraw/zinc/83/88/59/629838859.db2.gz PYHSXIIIVJCAAT-UHFFFAOYSA-N 0 0 172.228 0.341 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)COC(F)F 308156821 629839002 /nfs/dbraw/zinc/83/90/02/629839002.db2.gz RYNULBDRSNCFLX-ZCFIWIBFSA-N 0 0 191.177 0.706 20 30 ACEDRN COCC(=O)N1CCC[C@H](C#N)C1 70663182 629839172 /nfs/dbraw/zinc/83/91/72/629839172.db2.gz NTDZOWRYNIKVLW-MRVPVSSYSA-N 0 0 182.223 0.395 20 30 ACEDRN C#CCCCC(=O)NC(C)(C)CO 308150980 629839547 /nfs/dbraw/zinc/83/95/47/629839547.db2.gz OICKEQFQFLBQEA-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN OCCNN=Cc1cccs1 254393016 629839701 /nfs/dbraw/zinc/83/97/01/629839701.db2.gz OZNTXFSXJBSUAE-UHFFFAOYSA-N 0 0 170.237 0.664 20 30 ACEDRN CC#CCON=C(N)[C@H](C)OC 308157941 629839729 /nfs/dbraw/zinc/83/97/29/629839729.db2.gz PYQFOOJXNREFKN-ZETCQYMHSA-N 0 0 170.212 0.333 20 30 ACEDRN Cc1c[nH]nc1CNCCC#N 308152329 629840116 /nfs/dbraw/zinc/84/01/16/629840116.db2.gz NESGGZYOPQDECK-UHFFFAOYSA-N 0 0 164.212 0.721 20 30 ACEDRN CS(=O)(=O)NN=Cc1ccccc1 254683019 629840145 /nfs/dbraw/zinc/84/01/45/629840145.db2.gz OAKWDJZMYUUGPP-UHFFFAOYSA-N 0 0 198.247 0.570 20 30 ACEDRN C=C(C)CNC(=S)NCCCO 308098044 629840212 /nfs/dbraw/zinc/84/02/12/629840212.db2.gz FFFXZQHSMGVKBY-UHFFFAOYSA-N 0 0 188.296 0.409 20 30 ACEDRN COCC(=O)N1CCC[C@@H](C#N)C1 70663183 629840239 /nfs/dbraw/zinc/84/02/39/629840239.db2.gz NTDZOWRYNIKVLW-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN C#CCCCSc1n[nH]c(CO)n1 308155929 629840472 /nfs/dbraw/zinc/84/04/72/629840472.db2.gz AUMHTPKASTYYPP-UHFFFAOYSA-N 0 0 197.263 0.803 20 30 ACEDRN CC#CCON=C(N)[C@@H](C)OC 308157940 629840670 /nfs/dbraw/zinc/84/06/70/629840670.db2.gz PYQFOOJXNREFKN-SSDOTTSWSA-N 0 0 170.212 0.333 20 30 ACEDRN C#CCNC(=O)C(C)(C)OC(C)=O 308156732 629840750 /nfs/dbraw/zinc/84/07/50/629840750.db2.gz RUOKVNFTOOPMSP-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN C#CCON=Cc1nc[nH]c1C 308156885 629840830 /nfs/dbraw/zinc/84/08/30/629840830.db2.gz PIQXKEKMXLUDAT-UHFFFAOYSA-N 0 0 163.180 0.702 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)NOCC 308148568 629840942 /nfs/dbraw/zinc/84/09/42/629840942.db2.gz LKZMIYWPBJOWEU-SSDOTTSWSA-N 0 0 170.212 0.601 20 30 ACEDRN CC#CCCOC(=O)CCOC 308168265 629841622 /nfs/dbraw/zinc/84/16/22/629841622.db2.gz VJIDKZNTVDITLE-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C#CCNC(=O)C(=O)OC(C)(C)C 308167084 629841654 /nfs/dbraw/zinc/84/16/54/629841654.db2.gz YDNLXKZTMPXNLR-UHFFFAOYSA-N 0 0 183.207 0.078 20 30 ACEDRN Cc1cc(N)nc(N(C)CCC#N)n1 891402348 629841683 /nfs/dbraw/zinc/84/16/83/629841683.db2.gz REGGYEJDWGCTDG-UHFFFAOYSA-N 0 0 191.238 0.717 20 30 ACEDRN C#C[C@@H](C)NC(=O)COCC1CC1 308167792 629841809 /nfs/dbraw/zinc/84/18/09/629841809.db2.gz AKPPVARGUJTOPR-MRVPVSSYSA-N 0 0 181.235 0.551 20 30 ACEDRN Cc1cc(C#N)nc(NCCO)c1 891402482 629841838 /nfs/dbraw/zinc/84/18/38/629841838.db2.gz XGQJZDHKHQPLNH-UHFFFAOYSA-N 0 0 177.207 0.666 20 30 ACEDRN C#CCNC(=S)NC[C@H](C)OC 308165008 629841933 /nfs/dbraw/zinc/84/19/33/629841933.db2.gz UJZDZAYUVVKCAH-ZETCQYMHSA-N 0 0 186.280 0.119 20 30 ACEDRN CC(=NNC1CC1)c1ccnn1C 308167915 629841938 /nfs/dbraw/zinc/84/19/38/629841938.db2.gz YFPWBLCOOWJPLI-UHFFFAOYSA-N 0 0 178.239 0.896 20 30 ACEDRN C#CCN(C)C(=O)[C@](C)(O)C(C)C 308167061 629841961 /nfs/dbraw/zinc/84/19/61/629841961.db2.gz YBVMNWJBKKFCGT-SNVBAGLBSA-N 0 0 183.251 0.485 20 30 ACEDRN CC(C)COC(=O)CN(C)CC#N 308168482 629841966 /nfs/dbraw/zinc/84/19/66/629841966.db2.gz YKGQRGHYHJOCJZ-UHFFFAOYSA-N 0 0 184.239 0.641 20 30 ACEDRN C#CCNC(=S)NC[C@@H](C)OC 308165006 629842000 /nfs/dbraw/zinc/84/20/00/629842000.db2.gz UJZDZAYUVVKCAH-SSDOTTSWSA-N 0 0 186.280 0.119 20 30 ACEDRN C#CCCOC(=O)C(C)(C)C(N)=O 308167050 629842024 /nfs/dbraw/zinc/84/20/24/629842024.db2.gz YBMCGUYJXCDYOT-UHFFFAOYSA-N 0 0 183.207 0.064 20 30 ACEDRN NC(CCO)=NOCC1CCCC1 308197647 629842471 /nfs/dbraw/zinc/84/24/71/629842471.db2.gz UUERSLOUXGNUIC-UHFFFAOYSA-N 0 0 186.255 0.848 20 30 ACEDRN C#CCCCNC(=O)c1cnc[nH]1 308191454 629842812 /nfs/dbraw/zinc/84/28/12/629842812.db2.gz OJEGPZAULRUQPH-UHFFFAOYSA-N 0 0 177.207 0.553 20 30 ACEDRN C[C@H](C#N)OCCN(C)CCC#N 308193795 629843014 /nfs/dbraw/zinc/84/30/14/629843014.db2.gz PKAHOFZVYFCCGQ-SECBINFHSA-N 0 0 181.239 0.761 20 30 ACEDRN C=C(CC)COC(=O)[C@@H](O)COC 308197204 629843392 /nfs/dbraw/zinc/84/33/92/629843392.db2.gz RYCSBFLKVNSCBM-QMMMGPOBSA-N 0 0 188.223 0.503 20 30 ACEDRN C=C(CO)C(=O)NCCCOCC 308188088 629843407 /nfs/dbraw/zinc/84/34/07/629843407.db2.gz KXMIQFIRNHBMOW-UHFFFAOYSA-N 0 0 187.239 0.078 20 30 ACEDRN C#CCCCCCC(=O)NCCO 308188187 629843502 /nfs/dbraw/zinc/84/35/02/629843502.db2.gz LEMOPUALGHSCSM-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN C#CCOC(=O)CC[C@@H]1CCOC1 308197315 629843757 /nfs/dbraw/zinc/84/37/57/629843757.db2.gz UHCHDQZGHDRXJE-SECBINFHSA-N 0 0 182.219 0.980 20 30 ACEDRN C=CCON=C(N)C1CCOCC1 308189997 629843852 /nfs/dbraw/zinc/84/38/52/629843852.db2.gz NAWXESHPNKSJSO-UHFFFAOYSA-N 0 0 184.239 0.888 20 30 ACEDRN FC(F)(F)CNN=Cc1c[nH]cn1 308197631 629843970 /nfs/dbraw/zinc/84/39/70/629843970.db2.gz USSPKSUCGASMFP-UHFFFAOYSA-N 0 0 192.144 0.896 20 30 ACEDRN N#CCCNC(=O)Cc1ccoc1 308199314 629843986 /nfs/dbraw/zinc/84/39/86/629843986.db2.gz WOVXPGCDGFDSAF-UHFFFAOYSA-N 0 0 178.191 0.852 20 30 ACEDRN C#CCOCCC(=O)NCCCF 308196451 629844097 /nfs/dbraw/zinc/84/40/97/629844097.db2.gz SMYBASXRUTZRMA-UHFFFAOYSA-N 0 0 187.214 0.502 20 30 ACEDRN C#CCCCOC(=O)C1(O)CCC1 308193059 629844247 /nfs/dbraw/zinc/84/42/47/629844247.db2.gz PRCATLSTYBMWEM-UHFFFAOYSA-N 0 0 182.219 0.858 20 30 ACEDRN CC(C)OCCNN=C1CCOC1 308231019 629848565 /nfs/dbraw/zinc/84/85/65/629848565.db2.gz GOPPGUCYEBDLBQ-UHFFFAOYSA-N 0 0 186.255 0.777 20 30 ACEDRN C#CCOC(=O)C[C@@](C)(O)C1CC1 308231088 629846490 /nfs/dbraw/zinc/84/64/90/629846490.db2.gz GQEUDZAFRRWFFT-SNVBAGLBSA-N 0 0 182.219 0.714 20 30 ACEDRN CC[C@@H](O)CNN=C(C)[C@@H](C)OC 308235247 629846704 /nfs/dbraw/zinc/84/67/04/629846704.db2.gz QNXHPDZURNCNHQ-RKDXNWHRSA-N 0 0 188.271 0.758 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H](O)C(C)C 308265858 629846840 /nfs/dbraw/zinc/84/68/40/629846840.db2.gz PTKBEKOVVBILAW-RKDXNWHRSA-N 0 0 183.251 0.483 20 30 ACEDRN C#CCN(C)C(=O)NC[C@@H](C)C#N 308269305 629847127 /nfs/dbraw/zinc/84/71/27/629847127.db2.gz RGHLOYPEYBVYEV-QMMMGPOBSA-N 0 0 179.223 0.421 20 30 ACEDRN C#C[C@H](C)NC(=O)COCCCC 308220918 629847310 /nfs/dbraw/zinc/84/73/10/629847310.db2.gz LCSWCQSZKUNKJA-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CCCCCC=Nn1cn[nH]c1=O 308228627 629847335 /nfs/dbraw/zinc/84/73/35/629847335.db2.gz NWTPLSAFQPDWCW-UHFFFAOYSA-N 0 0 182.227 0.986 20 30 ACEDRN C[C@H](O)COC(=O)CC(C)(C)C#N 308265549 629847550 /nfs/dbraw/zinc/84/75/50/629847550.db2.gz PODRTHJHJWVWFB-ZETCQYMHSA-N 0 0 185.223 0.850 20 30 ACEDRN C#CCOC(=O)C[C@](C)(O)C1CC1 308231086 629847619 /nfs/dbraw/zinc/84/76/19/629847619.db2.gz GQEUDZAFRRWFFT-JTQLQIEISA-N 0 0 182.219 0.714 20 30 ACEDRN C#CCN(C)[C@@H](C)C(=O)OCCC 308235250 629847686 /nfs/dbraw/zinc/84/76/86/629847686.db2.gz QOFWGCILNLEUJE-VIFPVBQESA-N 0 0 183.251 0.893 20 30 ACEDRN C=CCCCC(=O)O[C@H](C)C(N)=O 308269325 629847804 /nfs/dbraw/zinc/84/78/04/629847804.db2.gz RGXXYJGGJPNXPB-SSDOTTSWSA-N 0 0 185.223 0.760 20 30 ACEDRN C#C[C@H](CC)NC(=O)COCC=C 308239417 629847838 /nfs/dbraw/zinc/84/78/38/629847838.db2.gz SAPKLFAGKPVKJN-SECBINFHSA-N 0 0 181.235 0.717 20 30 ACEDRN C#CCCCNC(=O)[C@H](CC)OC 308231434 629847851 /nfs/dbraw/zinc/84/78/51/629847851.db2.gz OUWASSXNKOXNID-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCCCNC(=O)[C@@H](CC)OC 308231433 629847947 /nfs/dbraw/zinc/84/79/47/629847947.db2.gz OUWASSXNKOXNID-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCO[N-]C(=O)C[NH+](CC)CC 308225041 629848101 /nfs/dbraw/zinc/84/81/01/629848101.db2.gz MQOCDOPVQNCPLV-UHFFFAOYSA-N 0 0 184.239 0.009 20 30 ACEDRN C#CCCOC(=O)[C@](C)(O)C1CC1 308220765 629848147 /nfs/dbraw/zinc/84/81/47/629848147.db2.gz CAENQEZSOXSFGH-SNVBAGLBSA-N 0 0 182.219 0.714 20 30 ACEDRN C#CCN(C)C(=O)COCCCC 308233328 629848199 /nfs/dbraw/zinc/84/81/99/629848199.db2.gz PUVMFEVUVGQRGG-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C[C@@H](O)COC(=O)CC(C)(C)C#N 308265548 629848428 /nfs/dbraw/zinc/84/84/28/629848428.db2.gz PODRTHJHJWVWFB-SSDOTTSWSA-N 0 0 185.223 0.850 20 30 ACEDRN CC[C@H](O)CNN=C(C)[C@H](C)OC 308235245 629848477 /nfs/dbraw/zinc/84/84/77/629848477.db2.gz QNXHPDZURNCNHQ-IUCAKERBSA-N 0 0 188.271 0.758 20 30 ACEDRN C=CCNC(=O)COC(=O)CCC 308230910 629848650 /nfs/dbraw/zinc/84/86/50/629848650.db2.gz OSTMKTAJBUNXAG-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CCOCCON=Cc1ncc[nH]1 308309303 629849613 /nfs/dbraw/zinc/84/96/13/629849613.db2.gz QEFWSYYPZFZRPY-UHFFFAOYSA-N 0 0 183.211 0.797 20 30 ACEDRN C#CCONC(=O)N[C@H](C)C1CC1 308325743 629849682 /nfs/dbraw/zinc/84/96/82/629849682.db2.gz FQKDUFLQXWEPLD-SSDOTTSWSA-N 0 0 182.223 0.649 20 30 ACEDRN C=C(C)COC(=O)[C@H]1COCCO1 308334370 629849728 /nfs/dbraw/zinc/84/97/28/629849728.db2.gz MYPNOGAMPSXJOR-MRVPVSSYSA-N 0 0 186.207 0.521 20 30 ACEDRN C[C@H](C#N)CNN=C1CCO[C@@H]1C 308275513 629849902 /nfs/dbraw/zinc/84/99/02/629849902.db2.gz UVMYGBOADBEIRZ-HTQZYQBOSA-N 0 0 181.239 0.900 20 30 ACEDRN C[C@@H]1OCCC1=NNC[C@@H](C)C#N 308275521 629849941 /nfs/dbraw/zinc/84/99/41/629849941.db2.gz UVMYGBOADBEIRZ-YUMQZZPRSA-N 0 0 181.239 0.900 20 30 ACEDRN COC[C@@](C)(C#N)NC(=O)C(F)F 308254664 629850203 /nfs/dbraw/zinc/85/02/03/629850203.db2.gz IGGCNKDLPPAZGH-SSDOTTSWSA-N 0 0 192.165 0.296 20 30 ACEDRN CCCN(C)C(=O)N1CC(C#N)C1 308248125 629850290 /nfs/dbraw/zinc/85/02/90/629850290.db2.gz YVTVCGKBVZFOJX-UHFFFAOYSA-N 0 0 181.239 0.904 20 30 ACEDRN C#CCOCCNC(=O)C=C(C)C 308334988 629850368 /nfs/dbraw/zinc/85/03/68/629850368.db2.gz NISZWZGGQBHYHN-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN COCCOC(=O)N[C@@H](C)CC#N 308245939 629850622 /nfs/dbraw/zinc/85/06/22/629850622.db2.gz VSSUQSDZORPLSW-ZETCQYMHSA-N 0 0 186.211 0.661 20 30 ACEDRN C#CCCCS(=O)(=O)N[C@@H](C)C#C 308253134 629851119 /nfs/dbraw/zinc/85/11/19/629851119.db2.gz IUGMWQBXENMBJP-VIFPVBQESA-N 0 0 199.275 0.341 20 30 ACEDRN C=C(C)CNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-] 308326311 629852824 /nfs/dbraw/zinc/85/28/24/629852824.db2.gz GJMPPGCZFKZUCZ-RNFRBKRXSA-N 0 0 184.195 0.344 20 30 ACEDRN CC#CC(=O)NCCCOC(C)C 308326326 629852787 /nfs/dbraw/zinc/85/27/87/629852787.db2.gz GKVJGKNUHWLNEI-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN CC[C@H](CO)C(=O)N(C)CCC#N 308326511 629852797 /nfs/dbraw/zinc/85/27/97/629852797.db2.gz FPZGQLUUPJFQRO-MRVPVSSYSA-N 0 0 184.239 0.377 20 30 ACEDRN CC#CC(=O)N[C@H](CCO)C1CC1 308335023 629852816 /nfs/dbraw/zinc/85/28/16/629852816.db2.gz NLRULNRQLDDZIY-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CC(=O)N[C@@H](CCO)C1CC1 308335024 629852822 /nfs/dbraw/zinc/85/28/22/629852822.db2.gz NLRULNRQLDDZIY-VIFPVBQESA-N 0 0 181.235 0.287 20 30 ACEDRN Cc1ccsc1C=NOCC(N)=O 308355909 629853341 /nfs/dbraw/zinc/85/33/41/629853341.db2.gz BGORTBNAPTUQAM-UHFFFAOYSA-N 0 0 198.247 0.892 20 30 ACEDRN CCCCNN=Cc1cnnn1C 308355848 629853419 /nfs/dbraw/zinc/85/34/19/629853419.db2.gz KQXWETPDJHKAHO-UHFFFAOYSA-N 0 0 181.243 0.539 20 30 ACEDRN C#CCCN1CCOC[C@@H]1COC 933332013 629853787 /nfs/dbraw/zinc/85/37/87/629853787.db2.gz PCBUBXIMMATZHQ-JTQLQIEISA-N 0 0 183.251 0.357 20 30 ACEDRN C#CCCN1CCOC[C@H]1COC 933332014 629854040 /nfs/dbraw/zinc/85/40/40/629854040.db2.gz PCBUBXIMMATZHQ-SNVBAGLBSA-N 0 0 183.251 0.357 20 30 ACEDRN C[C@H]1OCCC1=NN1CCOCC1 308304900 629855307 /nfs/dbraw/zinc/85/53/07/629855307.db2.gz NWBHSWMYIUYJSS-MRVPVSSYSA-N 0 0 184.239 0.483 20 30 ACEDRN C=CCN1CCOC[C@H]1COC 933335342 629855369 /nfs/dbraw/zinc/85/53/69/629855369.db2.gz XNTMMPYKZUUNFO-SECBINFHSA-N 0 0 171.240 0.520 20 30 ACEDRN C#CCNC(=O)CS[C@@H](C)C(C)=O 308298693 629855555 /nfs/dbraw/zinc/85/55/55/629855555.db2.gz KYTYUKIPKGGTJU-QMMMGPOBSA-N 0 0 199.275 0.447 20 30 ACEDRN C=CCN1CCOC[C@@H]1COC 933335345 629855737 /nfs/dbraw/zinc/85/57/37/629855737.db2.gz XNTMMPYKZUUNFO-VIFPVBQESA-N 0 0 171.240 0.520 20 30 ACEDRN C#CCCS(=O)(=O)NC1CC=CC1 308423379 629855803 /nfs/dbraw/zinc/85/58/03/629855803.db2.gz UZWIVYGJLZCLPN-UHFFFAOYSA-N 0 0 199.275 0.648 20 30 ACEDRN C#CCNC(=O)N(C)CCOCC 308302281 629855890 /nfs/dbraw/zinc/85/58/90/629855890.db2.gz LNGWBJSGKSDONU-UHFFFAOYSA-N 0 0 184.239 0.298 20 30 ACEDRN CCON=C(N)C(C)(C)NC(C)=O 308308524 629855990 /nfs/dbraw/zinc/85/59/90/629855990.db2.gz PKZLRXGRDXQYRX-UHFFFAOYSA-N 0 0 187.243 0.210 20 30 ACEDRN C#CCCCOC(=O)C1(C)COC1 308310015 629856076 /nfs/dbraw/zinc/85/60/76/629856076.db2.gz QRTQEBXYMMTQGG-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C[C@@H]1OCCC1=NN1CCOCC1 308304901 629856739 /nfs/dbraw/zinc/85/67/39/629856739.db2.gz NWBHSWMYIUYJSS-QMMMGPOBSA-N 0 0 184.239 0.483 20 30 ACEDRN CC#CCCNC(=O)N(C)OCC 308307780 629857156 /nfs/dbraw/zinc/85/71/56/629857156.db2.gz PDNYQWHGZXBCHE-UHFFFAOYSA-N 0 0 184.239 0.993 20 30 ACEDRN C[C@@H]1CC[C@@H](C=NOCC(N)=O)C1 308305946 629857675 /nfs/dbraw/zinc/85/76/75/629857675.db2.gz OLELFNNGSPJHGV-HTQZYQBOSA-N 0 0 184.239 0.910 20 30 ACEDRN CS/C=C/C(=O)N(CC#N)CC#N 308315678 629857706 /nfs/dbraw/zinc/85/77/06/629857706.db2.gz WMNIJOSVPJZANA-FARCUNLSSA-N 0 0 195.247 0.739 20 30 ACEDRN C#CCCCC(=O)NCCCCO 308429573 629857877 /nfs/dbraw/zinc/85/78/77/629857877.db2.gz ZCMSPNIKJDWWHS-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN CC#CCCOC(=O)[C@H](O)C1CC1 308344182 629859611 /nfs/dbraw/zinc/85/96/11/629859611.db2.gz TXTFWQNXFFOUAD-SECBINFHSA-N 0 0 182.219 0.714 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCCOC 308355847 629859751 /nfs/dbraw/zinc/85/97/51/629859751.db2.gz KQXFKNYEGPGLCE-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C(=NN1CCOCC1)c1ncc[nH]1 308343020 629859908 /nfs/dbraw/zinc/85/99/08/629859908.db2.gz SGDZIBULJSYLRJ-UHFFFAOYSA-N 0 0 180.211 0.076 20 30 ACEDRN C(=NN1CCOCC1)c1csnn1 308351108 629859936 /nfs/dbraw/zinc/85/99/36/629859936.db2.gz YLYQECQUJASBFU-UHFFFAOYSA-N 0 0 198.251 0.204 20 30 ACEDRN CON=CC(=O)NCC1(C#N)CC1 308354206 629860224 /nfs/dbraw/zinc/86/02/24/629860224.db2.gz KDPDKSQLVZUTHW-UHFFFAOYSA-N 0 0 181.195 0.039 20 30 ACEDRN CON=CC(=O)NC1(C#N)CCC1 308466598 629860432 /nfs/dbraw/zinc/86/04/32/629860432.db2.gz JGXJIESSHLEUKK-UHFFFAOYSA-N 0 0 181.195 0.181 20 30 ACEDRN C#CC(C)(C)N(C)CC(=O)N(C)C 308355113 629860546 /nfs/dbraw/zinc/86/05/46/629860546.db2.gz KLCOFYGRYRLURL-UHFFFAOYSA-N 0 0 182.267 0.418 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCCOC 308355846 629860591 /nfs/dbraw/zinc/86/05/91/629860591.db2.gz KQXFKNYEGPGLCE-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CCNC(=O)NOCC(C)C 308342502 629860595 /nfs/dbraw/zinc/86/05/95/629860595.db2.gz RSXFOFUQJZAFJX-UHFFFAOYSA-N 0 0 184.239 0.897 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCCOC 308354969 629860822 /nfs/dbraw/zinc/86/08/22/629860822.db2.gz KFYPITIRQIVUEQ-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN CON=CC(=O)NCCC1(C)CC1 308355796 629860916 /nfs/dbraw/zinc/86/09/16/629860916.db2.gz KNUCMPAMHQYIDU-UHFFFAOYSA-N 0 0 184.239 0.925 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H](O)CCC 308384326 629861209 /nfs/dbraw/zinc/86/12/09/629861209.db2.gz WBWONYQIMQPADK-RKDXNWHRSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCN(CC)C(=O)C1=COCC1 308382676 629861322 /nfs/dbraw/zinc/86/13/22/629861322.db2.gz VGMCGVVEJFSVBL-UHFFFAOYSA-N 0 0 179.219 0.772 20 30 ACEDRN Cc1csc(C=NOCC(N)=O)n1 308383217 629861351 /nfs/dbraw/zinc/86/13/51/629861351.db2.gz RUKWZPNISFDMHW-UHFFFAOYSA-N 0 0 199.235 0.287 20 30 ACEDRN CC[C@@H](C#N)OC(=O)C1CC(=O)C1 308388108 629861448 /nfs/dbraw/zinc/86/14/48/629861448.db2.gz YEIQHLWXXDVNRQ-QMMMGPOBSA-N 0 0 181.191 0.811 20 30 ACEDRN COC[C@H](C#N)OC(=O)CC1CC1 308390036 629861538 /nfs/dbraw/zinc/86/15/38/629861538.db2.gz YZGNVDFMNAAGMF-QMMMGPOBSA-N 0 0 183.207 0.868 20 30 ACEDRN Cc1ncsc1C=NOCC(N)=O 308383753 629861749 /nfs/dbraw/zinc/86/17/49/629861749.db2.gz SDXJBJAPPQGOEZ-UHFFFAOYSA-N 0 0 199.235 0.287 20 30 ACEDRN C#CCCCOC(=O)[C@@H](O)C1CC1 308383219 629861755 /nfs/dbraw/zinc/86/17/55/629861755.db2.gz RUMHOHPFMFAHLT-VIFPVBQESA-N 0 0 182.219 0.714 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H](O)CCC 308384322 629861880 /nfs/dbraw/zinc/86/18/80/629861880.db2.gz WBWONYQIMQPADK-BDAKNGLRSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCOCCNC(=O)NC1CC1 308380463 629862151 /nfs/dbraw/zinc/86/21/51/629862151.db2.gz QBWWLZJHEDVPLU-UHFFFAOYSA-N 0 0 182.223 0.098 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H](O)CCC 308384323 629862189 /nfs/dbraw/zinc/86/21/89/629862189.db2.gz WBWONYQIMQPADK-DTWKUNHWSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCCCOC(=O)[C@H](O)C1CC1 308383218 629862378 /nfs/dbraw/zinc/86/23/78/629862378.db2.gz RUMHOHPFMFAHLT-SECBINFHSA-N 0 0 182.219 0.714 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](C)OCC 308387885 629862438 /nfs/dbraw/zinc/86/24/38/629862438.db2.gz YCKGOAAKGQPQEF-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#CCCOC(=O)c1ccn(C)n1 308379393 629862469 /nfs/dbraw/zinc/86/24/69/629862469.db2.gz PKCRUFDPOWSNQZ-UHFFFAOYSA-N 0 0 178.191 0.600 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H](O)CCC 308384324 629862481 /nfs/dbraw/zinc/86/24/81/629862481.db2.gz WBWONYQIMQPADK-IUCAKERBSA-N 0 0 183.251 0.675 20 30 ACEDRN O=C(C=C1CCC1)NCC#CCO 848040039 629867705 /nfs/dbraw/zinc/86/77/05/629867705.db2.gz AABFEPZHLQQLTF-UHFFFAOYSA-N 0 0 179.219 0.209 20 30 ACEDRN C=C(Cl)CN1CC[C@H]1CO 934014413 629871210 /nfs/dbraw/zinc/87/12/10/629871210.db2.gz IWKNIFMGVKQXOK-ZETCQYMHSA-N 0 0 161.632 0.806 20 30 ACEDRN C=C(Cl)CN1CC[C@@H]1CO 934014411 629873563 /nfs/dbraw/zinc/87/35/63/629873563.db2.gz IWKNIFMGVKQXOK-SSDOTTSWSA-N 0 0 161.632 0.806 20 30 ACEDRN N#CCC[C@@H](C#N)CN1CC[C@@H]1CO 934029943 629877846 /nfs/dbraw/zinc/87/78/46/629877846.db2.gz IUCDHXIWNLBQON-VHSXEESVSA-N 0 0 193.250 0.497 20 30 ACEDRN N#CCC[C@H](C#N)CN1CC[C@H]1CO 934029944 629878004 /nfs/dbraw/zinc/87/80/04/629878004.db2.gz IUCDHXIWNLBQON-ZJUUUORDSA-N 0 0 193.250 0.497 20 30 ACEDRN N#CCC[C@H](C#N)CN1CC[C@@H]1CO 934029941 629878144 /nfs/dbraw/zinc/87/81/44/629878144.db2.gz IUCDHXIWNLBQON-NXEZZACHSA-N 0 0 193.250 0.497 20 30 ACEDRN N#CCC[C@@H](C#N)CN1CC[C@H]1CO 934029942 629878228 /nfs/dbraw/zinc/87/82/28/629878228.db2.gz IUCDHXIWNLBQON-UWVGGRQHSA-N 0 0 193.250 0.497 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@H](O)CCC 934527709 629887668 /nfs/dbraw/zinc/88/76/68/629887668.db2.gz XBYAQUZANMYTEQ-YUMQZZPRSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@@](C)(O)CC 934527302 629888102 /nfs/dbraw/zinc/88/81/02/629888102.db2.gz RWWFFJZWACMHLW-CBAPKCEASA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@](C)(O)CC 934527305 629888518 /nfs/dbraw/zinc/88/85/18/629888518.db2.gz RWWFFJZWACMHLW-VXNVDRBHSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@](C)(O)CC 934527300 629888816 /nfs/dbraw/zinc/88/88/16/629888816.db2.gz RWWFFJZWACMHLW-APPZFPTMSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@@H](C)NC(=O)[C@@H](O)CCC 934527708 629888847 /nfs/dbraw/zinc/88/88/47/629888847.db2.gz XBYAQUZANMYTEQ-SFYZADRCSA-N 0 0 171.240 0.838 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@](C)(O)CC 934527304 629888881 /nfs/dbraw/zinc/88/88/81/629888881.db2.gz RWWFFJZWACMHLW-IONNQARKSA-N 0 0 171.240 0.838 20 30 ACEDRN COC[C@@H](C)NN=Cc1cc(C)on1 841630567 629893995 /nfs/dbraw/zinc/89/39/95/629893995.db2.gz HYXIXLMCSBVULC-SSDOTTSWSA-N 0 0 197.238 0.941 20 30 ACEDRN Cc1cc(C#N)nc(N2CC(O)C2)c1 892288492 629890511 /nfs/dbraw/zinc/89/05/11/629890511.db2.gz QNFBETPAFKXFQN-UHFFFAOYSA-N 0 0 189.218 0.443 20 30 ACEDRN C#CCN[C@@](C)(CCC)C(=O)OC 51964531 629892122 /nfs/dbraw/zinc/89/21/22/629892122.db2.gz YWPHTJIDIZYBGT-JTQLQIEISA-N 0 0 183.251 0.941 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C(F)F 235124555 629892515 /nfs/dbraw/zinc/89/25/15/629892515.db2.gz GUKRBXBSJNQKNT-RXMQYKEDSA-N 0 0 176.166 0.870 20 30 ACEDRN C[C@@H](CCC#N)N1CCCNC(=O)C1 829180389 629893914 /nfs/dbraw/zinc/89/39/14/629893914.db2.gz TXOOZLYHSPLMOV-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CC#CC(=O)N1CC2(CC2)C1 926464498 629894134 /nfs/dbraw/zinc/89/41/34/629894134.db2.gz UOUUTLYZWFVWDW-UHFFFAOYSA-N 0 0 149.193 0.632 20 30 ACEDRN COC[C@H](C)NN=Cc1cc(C)on1 841630568 629894209 /nfs/dbraw/zinc/89/42/09/629894209.db2.gz HYXIXLMCSBVULC-ZETCQYMHSA-N 0 0 197.238 0.941 20 30 ACEDRN C[C@H](CCC#N)N1CCCNC(=O)C1 829180388 629894288 /nfs/dbraw/zinc/89/42/88/629894288.db2.gz TXOOZLYHSPLMOV-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN C=C(Cl)CNC(=O)c1ccn(C)n1 227646014 629897135 /nfs/dbraw/zinc/89/71/35/629897135.db2.gz RQZGYWVTDGSEQZ-UHFFFAOYSA-N 0 0 199.641 0.902 20 30 ACEDRN C=CCSc1nc(N)nc(N)n1 2011015 629897487 /nfs/dbraw/zinc/89/74/87/629897487.db2.gz FYLLUJMXICHDIP-UHFFFAOYSA-N 0 0 183.240 0.314 20 30 ACEDRN C#CCCn1nc(OC)ccc1=O 157667967 629897708 /nfs/dbraw/zinc/89/77/08/629897708.db2.gz YNQCONRFGIAOHN-UHFFFAOYSA-N 0 0 178.191 0.275 20 30 ACEDRN C[C@@H](C(=O)NCCC#N)n1cccn1 219357897 629898319 /nfs/dbraw/zinc/89/83/19/629898319.db2.gz MPCAUMRVIFVHMP-QMMMGPOBSA-N 0 0 192.222 0.474 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cccnc1F 235178542 629898311 /nfs/dbraw/zinc/89/83/11/629898311.db2.gz VNRQKBHRHKXLLR-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C[C@H](C(=O)NCCC#N)n1cccn1 219357971 629898365 /nfs/dbraw/zinc/89/83/65/629898365.db2.gz MPCAUMRVIFVHMP-MRVPVSSYSA-N 0 0 192.222 0.474 20 30 ACEDRN C=CCN1CCOC[C@H]1C(=O)OC 162030629 629899053 /nfs/dbraw/zinc/89/90/53/629899053.db2.gz JPJKFJXXHYQFAY-QMMMGPOBSA-N 0 0 185.223 0.046 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C[C@@H](C)CO 162043676 629899090 /nfs/dbraw/zinc/89/90/90/629899090.db2.gz RJHROBBOJRJURN-MRVPVSSYSA-N 0 0 187.239 0.187 20 30 ACEDRN C#CCNC(=O)c1c(O)cccc1F 228833795 629899193 /nfs/dbraw/zinc/89/91/93/629899193.db2.gz QLRCLWQFYBZZKT-UHFFFAOYSA-N 0 0 193.177 0.894 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NCCC#N)CO1 162083721 629899320 /nfs/dbraw/zinc/89/93/20/629899320.db2.gz ZLYIVJRFDXJRPS-YUMQZZPRSA-N 0 0 182.223 0.441 20 30 ACEDRN C=C(Cl)CN1CCOC[C@H]1CO 159292069 629899389 /nfs/dbraw/zinc/89/93/89/629899389.db2.gz BNEYWQRCAUUZEN-MRVPVSSYSA-N 0 0 191.658 0.432 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NCCC#N)CO1 162083853 629899416 /nfs/dbraw/zinc/89/94/16/629899416.db2.gz ZLYIVJRFDXJRPS-HTQZYQBOSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@]1(C#N)CCS(=O)(=O)C1 134607843 629899438 /nfs/dbraw/zinc/89/94/38/629899438.db2.gz SIHSLJLHOJBEIE-SSDOTTSWSA-N 0 0 173.237 0.725 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NCCC#N)CO1 162083605 629899455 /nfs/dbraw/zinc/89/94/55/629899455.db2.gz ZLYIVJRFDXJRPS-SFYZADRCSA-N 0 0 182.223 0.441 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cn(C)nc1C 228924902 629899617 /nfs/dbraw/zinc/89/96/17/629899617.db2.gz XVBCXROVVFEQFZ-SSDOTTSWSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CCn1cnc(C#N)c1C#N 159001221 629899956 /nfs/dbraw/zinc/89/99/56/629899956.db2.gz YJXUJTXVGJOULA-UHFFFAOYSA-N 0 0 156.148 0.260 20 30 ACEDRN N#Cc1nccnc1N1C[C@H]2C[C@H]2C1 307316631 629902147 /nfs/dbraw/zinc/90/21/47/629902147.db2.gz NSPYRXGIOCOYQQ-OCAPTIKFSA-N 0 0 186.218 0.804 20 30 ACEDRN CC#CCCNC(=O)[C@@](C)(O)CC 935280581 629908083 /nfs/dbraw/zinc/90/80/83/629908083.db2.gz VPWXRHWOALYFPF-JTQLQIEISA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCCNC(=O)[C@@H](O)CCC 935280063 629909027 /nfs/dbraw/zinc/90/90/27/629909027.db2.gz JIPWEJVDMOKNIH-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCCNC(=O)[C@](C)(O)CC 935280585 629909512 /nfs/dbraw/zinc/90/95/12/629909512.db2.gz VPWXRHWOALYFPF-SNVBAGLBSA-N 0 0 183.251 0.677 20 30 ACEDRN N#Cc1ccc(C(=O)NO)nc1 307505281 629910646 /nfs/dbraw/zinc/91/06/46/629910646.db2.gz QEFZRSJADPDOHU-UHFFFAOYSA-N 0 0 163.136 0.072 20 30 ACEDRN C=CCOC(=O)CN1CCCC1=O 168844278 629910702 /nfs/dbraw/zinc/91/07/02/629910702.db2.gz SWMLOEDXCDGBKX-UHFFFAOYSA-N 0 0 183.207 0.338 20 30 ACEDRN CCONC(=O)c1cc(C#N)c[nH]1 307532568 629910750 /nfs/dbraw/zinc/91/07/50/629910750.db2.gz ZIPDUFANFHWUTE-UHFFFAOYSA-N 0 0 179.179 0.568 20 30 ACEDRN CC(=O)N[C@H]1CN(CC#N)CC1(C)C 972702239 629914947 /nfs/dbraw/zinc/91/49/47/629914947.db2.gz IHUYXAWZSWKZKC-VIFPVBQESA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N[C@@H]1CN(CC#N)CC1(C)C 972702237 629915543 /nfs/dbraw/zinc/91/55/43/629915543.db2.gz IHUYXAWZSWKZKC-SECBINFHSA-N 0 0 195.266 0.356 20 30 ACEDRN Cc1ncsc1C(=O)NO 19510280 629917701 /nfs/dbraw/zinc/91/77/01/629917701.db2.gz JVULAOTVDGWAKB-UHFFFAOYSA-N 0 0 158.182 0.571 20 30 ACEDRN CC1(NC(=O)NCC#CCO)CCC1 923774783 629917932 /nfs/dbraw/zinc/91/79/32/629917932.db2.gz BUQYLDUVYDATSS-UHFFFAOYSA-N 0 0 196.250 0.224 20 30 ACEDRN C#CCN[C@H](C(=O)OC)C1CC1 51964701 629920194 /nfs/dbraw/zinc/92/01/94/629920194.db2.gz RGVYZKCTPDARIH-QMMMGPOBSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCN[C@](C)(C(=O)OC)C1CC1 51964255 629920734 /nfs/dbraw/zinc/92/07/34/629920734.db2.gz GFRVHWYPVYMAQZ-JTQLQIEISA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN[C@@H](CCCC)C(=O)OC 51964676 629920994 /nfs/dbraw/zinc/92/09/94/629920994.db2.gz TXOKTSAJTJCCII-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCNC(CC)(CC)C(=O)OC 51964364 629921442 /nfs/dbraw/zinc/92/14/42/629921442.db2.gz WXCFVZWGZFQOIU-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCN[C@](C)(CCC)C(=O)OC 51964533 629922101 /nfs/dbraw/zinc/92/21/01/629922101.db2.gz YWPHTJIDIZYBGT-SNVBAGLBSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCN[C@H](CCCC)C(=O)OC 51964677 629922308 /nfs/dbraw/zinc/92/23/08/629922308.db2.gz TXOKTSAJTJCCII-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCN[C@H](C(=O)OC)C(C)(C)C 51964687 629922801 /nfs/dbraw/zinc/92/28/01/629922801.db2.gz ZCZRPZUZPGFGDL-MRVPVSSYSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCN[C@@](C)(C(=O)OC)C1CC1 51964253 629922859 /nfs/dbraw/zinc/92/28/59/629922859.db2.gz GFRVHWYPVYMAQZ-SNVBAGLBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN[C@@H](CCC)C(=O)OCC 51964815 629924197 /nfs/dbraw/zinc/92/41/97/629924197.db2.gz NQYLTJVPOURWTJ-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CCn1ccnc1CNCCC#N 51921307 629924284 /nfs/dbraw/zinc/92/42/84/629924284.db2.gz ZBEXADAQTOHTJF-UHFFFAOYSA-N 0 0 178.239 0.906 20 30 ACEDRN N#CCCNC(=O)CC1CCOCC1 242877376 629926813 /nfs/dbraw/zinc/92/68/13/629926813.db2.gz GJTBSEYEGAGBIL-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(C(C)C)COC1 935464720 629927370 /nfs/dbraw/zinc/92/73/70/629927370.db2.gz YHCLBOMOTXIVHK-SECBINFHSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CCN[C@@H](CC)C(=O)OC 51963854 629927382 /nfs/dbraw/zinc/92/73/82/629927382.db2.gz ZHGATTVGOLHCJQ-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN CC(C)N1CC(=O)N(CCC#N)C1=O 261076960 629927901 /nfs/dbraw/zinc/92/79/01/629927901.db2.gz QUZNIBCRMVHHSJ-UHFFFAOYSA-N 0 0 195.222 0.573 20 30 ACEDRN C#CCN[C@H](CC)C(=O)OC 51963856 629927939 /nfs/dbraw/zinc/92/79/39/629927939.db2.gz ZHGATTVGOLHCJQ-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(C(C)C)COC1 935464725 629928153 /nfs/dbraw/zinc/92/81/53/629928153.db2.gz YHCLBOMOTXIVHK-VIFPVBQESA-N 0 0 195.262 0.797 20 30 ACEDRN C#CCN[C@H](CCC)C(=O)OCC 51964817 629928165 /nfs/dbraw/zinc/92/81/65/629928165.db2.gz NQYLTJVPOURWTJ-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN O=C(Cc1ccsc1)NO 20252627 629929928 /nfs/dbraw/zinc/92/99/28/629929928.db2.gz JJPKMZUKPRXWNU-UHFFFAOYSA-N 0 0 157.194 0.796 20 30 ACEDRN CC1(CNC(=O)NCC#CCO)CC1 923778322 629930912 /nfs/dbraw/zinc/93/09/12/629930912.db2.gz SLGXTXUYFFDXQA-UHFFFAOYSA-N 0 0 196.250 0.081 20 30 ACEDRN C[C@H]1CCN(C(=O)NCC#CCO)C1 923777975 629930923 /nfs/dbraw/zinc/93/09/23/629930923.db2.gz VXEBUJSJOPFXKQ-VIFPVBQESA-N 0 0 196.250 0.034 20 30 ACEDRN C[C@H]1CCCN1C(=O)NCC#CCO 923777452 629931049 /nfs/dbraw/zinc/93/10/49/629931049.db2.gz JMASRXGTOVOAKI-VIFPVBQESA-N 0 0 196.250 0.176 20 30 ACEDRN CN(C(=O)NCC#CCO)C1CCC1 923778706 629931568 /nfs/dbraw/zinc/93/15/68/629931568.db2.gz AQFQRBKQXBLIGM-UHFFFAOYSA-N 0 0 196.250 0.176 20 30 ACEDRN C#CCN(CC)C(=O)OC 108912008 629932421 /nfs/dbraw/zinc/93/24/21/629932421.db2.gz XVNHSRAWNIZFHI-UHFFFAOYSA-N 0 0 141.170 0.708 20 30 ACEDRN CCCN(C)C(=O)NCC#CCO 923779640 629933745 /nfs/dbraw/zinc/93/37/45/629933745.db2.gz CGFULVYJNSFVSU-UHFFFAOYSA-N 0 0 184.239 0.034 20 30 ACEDRN C=CC[C@@H](C)NC(=O)NCC#CCO 923780212 629933998 /nfs/dbraw/zinc/93/39/98/629933998.db2.gz IMEMMMSMNAVJHW-SECBINFHSA-N 0 0 196.250 0.246 20 30 ACEDRN C[C@@H]1CCN(C(=O)NCC#CCO)C1 923777973 629935159 /nfs/dbraw/zinc/93/51/59/629935159.db2.gz VXEBUJSJOPFXKQ-SECBINFHSA-N 0 0 196.250 0.034 20 30 ACEDRN CC1CC(NC(=O)NCC#CCO)C1 923778417 629935240 /nfs/dbraw/zinc/93/52/40/629935240.db2.gz UHNLMUDIRSBWHC-UHFFFAOYSA-N 0 0 196.250 0.080 20 30 ACEDRN C[C@@H]1CCCN1C(=O)NCC#CCO 923777449 629936194 /nfs/dbraw/zinc/93/61/94/629936194.db2.gz JMASRXGTOVOAKI-SECBINFHSA-N 0 0 196.250 0.176 20 30 ACEDRN C=CC[C@H](C)NC(=O)NCC#CCO 923780213 629936549 /nfs/dbraw/zinc/93/65/49/629936549.db2.gz IMEMMMSMNAVJHW-VIFPVBQESA-N 0 0 196.250 0.246 20 30 ACEDRN O=C(NCC#CCO)NCCC1CC1 923779690 629936759 /nfs/dbraw/zinc/93/67/59/629936759.db2.gz UORQLQDLFONWIC-UHFFFAOYSA-N 0 0 196.250 0.081 20 30 ACEDRN CC1(C)CCN1C(=O)NCC#CCO 923777723 629937438 /nfs/dbraw/zinc/93/74/38/629937438.db2.gz MVZIKOIAYOHCQL-UHFFFAOYSA-N 0 0 196.250 0.176 20 30 ACEDRN CC(C)N(C)C(=O)NCC#CCO 923778075 629937720 /nfs/dbraw/zinc/93/77/20/629937720.db2.gz XEWLSHLNKPSAAK-UHFFFAOYSA-N 0 0 184.239 0.032 20 30 ACEDRN Cc1ccc(C(=O)NO)o1 20252617 629937791 /nfs/dbraw/zinc/93/77/91/629937791.db2.gz HJRKSRRGEMCJQI-UHFFFAOYSA-N 0 0 141.126 0.707 20 30 ACEDRN O=C(CCc1ccco1)NO 20252625 629937967 /nfs/dbraw/zinc/93/79/67/629937967.db2.gz HOKPKZZOGUYTGC-UHFFFAOYSA-N 0 0 155.153 0.718 20 30 ACEDRN C#CCN(CC)S(=O)(=O)CC 108921217 629939602 /nfs/dbraw/zinc/93/96/02/629939602.db2.gz VTKASTHGVFYGCH-UHFFFAOYSA-N 0 0 175.253 0.291 20 30 ACEDRN C=C[C@H](C)Nc1cc(=O)[nH]cn1 165927969 629939914 /nfs/dbraw/zinc/93/99/14/629939914.db2.gz FMOHPTUXTFLWNH-LURJTMIESA-N 0 0 165.196 0.756 20 30 ACEDRN N#CCN(CC#N)C(=O)C(F)F 236125933 629940104 /nfs/dbraw/zinc/94/01/04/629940104.db2.gz MPKOSFRNCMYQNT-UHFFFAOYSA-N 0 0 173.122 0.127 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](O)CCC 935629974 629940446 /nfs/dbraw/zinc/94/04/46/629940446.db2.gz BCWQISORBPTWGO-IUCAKERBSA-N 0 0 183.251 0.675 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](O)CCC 935629973 629940462 /nfs/dbraw/zinc/94/04/62/629940462.db2.gz BCWQISORBPTWGO-BDAKNGLRSA-N 0 0 183.251 0.675 20 30 ACEDRN C=C(C)CN(C)C(=O)NCC#CCO 923763720 629941044 /nfs/dbraw/zinc/94/10/44/629941044.db2.gz APCWUMYXYGFEPJ-UHFFFAOYSA-N 0 0 196.250 0.200 20 30 ACEDRN CN(CC1CC1)C(=O)NCC#CCO 923785400 629942166 /nfs/dbraw/zinc/94/21/66/629942166.db2.gz VEOSDANHPKXFPS-UHFFFAOYSA-N 0 0 196.250 0.034 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](O)CCC 935675078 629942314 /nfs/dbraw/zinc/94/23/14/629942314.db2.gz MHAIHYIWKWNLMQ-IUCAKERBSA-N 0 0 183.251 0.628 20 30 ACEDRN O=C(NCC#CCO)NCC1CCC1 923784581 629943207 /nfs/dbraw/zinc/94/32/07/629943207.db2.gz HXLHFKNRQMICDT-UHFFFAOYSA-N 0 0 196.250 0.081 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H](O)CCC 935675077 629943724 /nfs/dbraw/zinc/94/37/24/629943724.db2.gz MHAIHYIWKWNLMQ-BDAKNGLRSA-N 0 0 183.251 0.628 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@H](C(=O)NO)[C@@H]1C 83523850 629945532 /nfs/dbraw/zinc/94/55/32/629945532.db2.gz FIJNMDRIAVHVHL-XZBKPIIZSA-N 0 0 173.212 0.551 20 30 ACEDRN C#CCCCCNC(N)=O 229735795 629946536 /nfs/dbraw/zinc/94/65/36/629946536.db2.gz VATKMHCRLFGGOR-UHFFFAOYSA-N 0 0 140.186 0.458 20 30 ACEDRN C#CCCCCNc1nnnn1C 229738134 629946557 /nfs/dbraw/zinc/94/65/57/629946557.db2.gz SRNUJGKXTMKSMI-UHFFFAOYSA-N 0 0 179.227 0.426 20 30 ACEDRN C#CCCCCNC(=O)NC 229735804 629947206 /nfs/dbraw/zinc/94/72/06/629947206.db2.gz MBFDCZRSMSZKMH-UHFFFAOYSA-N 0 0 154.213 0.719 20 30 ACEDRN C#CCCCCNC(=O)COCC 229745627 629947214 /nfs/dbraw/zinc/94/72/14/629947214.db2.gz SCLOIVJNUAMRDR-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN CC#CCNC(=O)C[C@@H](C)COC 393719082 629947296 /nfs/dbraw/zinc/94/72/96/629947296.db2.gz JNYVNLOXVCDYPO-SECBINFHSA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCCCCNC(=O)COC 229745616 629948150 /nfs/dbraw/zinc/94/81/50/629948150.db2.gz IMIIIRJTOIPQAQ-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN CC#CCNC(=O)C[C@H](C)COC 393719083 629948336 /nfs/dbraw/zinc/94/83/36/629948336.db2.gz JNYVNLOXVCDYPO-VIFPVBQESA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCN(C)C(=O)c1cncnc1 229816655 629949903 /nfs/dbraw/zinc/94/99/03/629949903.db2.gz LQJXBWXIADRZKT-UHFFFAOYSA-N 0 0 175.191 0.182 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)c1cn[nH]n1 393839028 629952299 /nfs/dbraw/zinc/95/22/99/629952299.db2.gz UINBMKFEHKKROD-SSDOTTSWSA-N 0 0 194.238 0.889 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)c1nnc[nH]1 393838423 629953224 /nfs/dbraw/zinc/95/32/24/629953224.db2.gz RMIMWJZCAMJHOE-SSDOTTSWSA-N 0 0 194.238 0.889 20 30 ACEDRN C#CCNC(=O)c1c[nH]c(C)cc1=O 229909348 629954118 /nfs/dbraw/zinc/95/41/18/629954118.db2.gz WDMYBZXPVYELDU-UHFFFAOYSA-N 0 0 190.202 0.046 20 30 ACEDRN C=CC[C@H](CC)NC(=O)c1cn[nH]n1 393839029 629954886 /nfs/dbraw/zinc/95/48/86/629954886.db2.gz UINBMKFEHKKROD-ZETCQYMHSA-N 0 0 194.238 0.889 20 30 ACEDRN CN(CC#N)C(=O)c1cccnc1F 229979930 629954956 /nfs/dbraw/zinc/95/49/56/629954956.db2.gz IWJNKTDGGRCMHO-UHFFFAOYSA-N 0 0 193.181 0.816 20 30 ACEDRN CC(=O)Nc1c(C#N)c(C)nn1C 892632154 629958440 /nfs/dbraw/zinc/95/84/40/629958440.db2.gz QANNHLPTVKTBOC-UHFFFAOYSA-N 0 0 178.195 0.559 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CO[C@@H](C)C1 162361775 629958479 /nfs/dbraw/zinc/95/84/79/629958479.db2.gz WIDKAGQDYGVGID-IUCAKERBSA-N 0 0 181.235 0.503 20 30 ACEDRN C=CCCC(=O)N[C@]1(CO)CCOC1 393892625 629959926 /nfs/dbraw/zinc/95/99/26/629959926.db2.gz ICZBHZJYJVDFIV-JTQLQIEISA-N 0 0 199.250 0.220 20 30 ACEDRN C=CCCC(=O)N[C@@]1(CO)CCOC1 393892626 629960375 /nfs/dbraw/zinc/96/03/75/629960375.db2.gz ICZBHZJYJVDFIV-SNVBAGLBSA-N 0 0 199.250 0.220 20 30 ACEDRN CCC(=O)Nc1c(C#N)c(C)nn1C 892631804 629960392 /nfs/dbraw/zinc/96/03/92/629960392.db2.gz LOBIDAXNYRYSEW-UHFFFAOYSA-N 0 0 192.222 0.949 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NCC#CCO 935843603 629961282 /nfs/dbraw/zinc/96/12/82/629961282.db2.gz XBKWSRZKBPUWRZ-JTQLQIEISA-N 0 0 195.262 0.701 20 30 ACEDRN C=C[C@H](CC)CC(=O)NCC#CCO 935843604 629961529 /nfs/dbraw/zinc/96/15/29/629961529.db2.gz XBKWSRZKBPUWRZ-SNVBAGLBSA-N 0 0 195.262 0.701 20 30 ACEDRN CC1(CCC(=O)NCC#CCO)CC1 935842549 629962410 /nfs/dbraw/zinc/96/24/10/629962410.db2.gz VINIOPPPSBBFRA-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN C#CCOCCOC(=O)CC 307900990 629965652 /nfs/dbraw/zinc/96/56/52/629965652.db2.gz NBYVPUCWBSSFHZ-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN CCC(C)=NNCCS(C)(=O)=O 307947901 629967147 /nfs/dbraw/zinc/96/71/47/629967147.db2.gz LNKGYRYZRNLVBE-UHFFFAOYSA-N 0 0 192.284 0.407 20 30 ACEDRN CCC(COC)=NNC(=S)NC 307952667 629967247 /nfs/dbraw/zinc/96/72/47/629967247.db2.gz PFLNFSAOZGMCRV-UHFFFAOYSA-N 0 0 189.284 0.493 20 30 ACEDRN C#CCOCCC(=O)NCCC 307946023 629967734 /nfs/dbraw/zinc/96/77/34/629967734.db2.gz JCVWZIDBMBJMDA-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN CON=CC(=O)NCC1CC1 307902914 629967756 /nfs/dbraw/zinc/96/77/56/629967756.db2.gz OYVYRVMQEDTXMG-UHFFFAOYSA-N 0 0 156.185 0.145 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](CC)OC 307945944 629968161 /nfs/dbraw/zinc/96/81/61/629968161.db2.gz JBDUMYUJOLTMPB-SFYZADRCSA-N 0 0 169.224 0.549 20 30 ACEDRN C=C[C@H](O)C(=O)OC/C=C/C 307927174 629968604 /nfs/dbraw/zinc/96/86/04/629968604.db2.gz SCLJAYDEYILUBY-MZTFZBDOSA-N 0 0 156.181 0.653 20 30 ACEDRN CCONC(=O)CC(C)(C)C#N 307942345 629968652 /nfs/dbraw/zinc/96/86/52/629968652.db2.gz ZWIMQLSADNAFTH-UHFFFAOYSA-N 0 0 170.212 0.994 20 30 ACEDRN C#CC(=O)NCCCSCC 307926691 629969183 /nfs/dbraw/zinc/96/91/83/629969183.db2.gz RIAUXCZKQMRZHU-UHFFFAOYSA-N 0 0 171.265 0.879 20 30 ACEDRN CON(C)CCO[C@H](C)C#N 307912414 629969374 /nfs/dbraw/zinc/96/93/74/629969374.db2.gz XUVPFQXIMLFRFE-SSDOTTSWSA-N 0 0 158.201 0.408 20 30 ACEDRN C#C[C@H](CC)NC(=O)NCC=C 307943335 629969596 /nfs/dbraw/zinc/96/95/96/629969596.db2.gz FILCZVMUKYIIRE-MRVPVSSYSA-N 0 0 166.224 0.883 20 30 ACEDRN CCC1(C(=O)OCC#N)COC1 307946772 629971354 /nfs/dbraw/zinc/97/13/54/629971354.db2.gz KCXCQPSOYGDUTC-UHFFFAOYSA-N 0 0 169.180 0.480 20 30 ACEDRN C=CCCCCOC(=O)CO 307905820 629971009 /nfs/dbraw/zinc/97/10/09/629971009.db2.gz RIHAGNKULSZQOY-UHFFFAOYSA-N 0 0 158.197 0.878 20 30 ACEDRN C=CCON=C(N)[C@H](C)OC 307932488 629971437 /nfs/dbraw/zinc/97/14/37/629971437.db2.gz WACIDWDFXARDPG-LURJTMIESA-N 0 0 158.201 0.496 20 30 ACEDRN C#C[C@@H](CC)NC(=O)NCC=C 307943336 629971763 /nfs/dbraw/zinc/97/17/63/629971763.db2.gz FILCZVMUKYIIRE-QMMMGPOBSA-N 0 0 166.224 0.883 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](CC)CO 307948548 629972051 /nfs/dbraw/zinc/97/20/51/629972051.db2.gz AQRAIZUSBQCOES-YUMQZZPRSA-N 0 0 169.224 0.143 20 30 ACEDRN C[C@@H](CO)NN=C1CCO[C@H]1C 307953974 629973411 /nfs/dbraw/zinc/97/34/11/629973411.db2.gz QAYALWRMCZFKQZ-BQBZGAKWSA-N 0 0 172.228 0.122 20 30 ACEDRN C=CCCC(=O)O[C@H]1CNOC1 307960881 629973602 /nfs/dbraw/zinc/97/36/02/629973602.db2.gz KXIUFBNMNXLOPF-ZETCQYMHSA-N 0 0 171.196 0.399 20 30 ACEDRN COCCN(C)N=C(C)C 168324303 629973692 /nfs/dbraw/zinc/97/36/92/629973692.db2.gz OIYZBTSEHYRXJW-UHFFFAOYSA-N 0 0 144.218 0.960 20 30 ACEDRN CC[C@H](O)CNN=C[C@@H]1C[C@@H]1C 308017062 629977081 /nfs/dbraw/zinc/97/70/81/629977081.db2.gz QZPCBEUXDNBUCK-CIUDSAMLSA-N 0 0 170.256 0.989 20 30 ACEDRN C#C[C@@H](C)NS(=O)(=O)CCCF 308037970 629978566 /nfs/dbraw/zinc/97/85/66/629978566.db2.gz LPZQORZNRYPDQR-SSDOTTSWSA-N 0 0 193.243 0.287 20 30 ACEDRN CON=CC(=O)N[C@H](C)C1CC1 308008502 629978635 /nfs/dbraw/zinc/97/86/35/629978635.db2.gz JRRKFFPENGGOSE-ZCFIWIBFSA-N 0 0 170.212 0.533 20 30 ACEDRN CNC(=O)c1ccc(OCC#N)cc1 169179312 629978935 /nfs/dbraw/zinc/97/89/35/629978935.db2.gz UAPMTXYRMMVGNW-UHFFFAOYSA-N 0 0 190.202 0.949 20 30 ACEDRN C=CCOC(=O)[C@@H](C)S(C)(=O)=O 308060449 629979999 /nfs/dbraw/zinc/97/99/99/629979999.db2.gz WEDDWZPWHPONEV-ZCFIWIBFSA-N 0 0 192.236 0.149 20 30 ACEDRN C#CCCCC(=O)N[C@H](C)C#C 308066665 629980228 /nfs/dbraw/zinc/98/02/28/629980228.db2.gz YYSCCEJNMZSOTA-SECBINFHSA-N 0 0 163.220 0.928 20 30 ACEDRN CC[C@H](OC)C(=O)NCCC#N 308031908 629981619 /nfs/dbraw/zinc/98/16/19/629981619.db2.gz JELQVYKISACLKT-ZETCQYMHSA-N 0 0 170.212 0.441 20 30 ACEDRN C#CCNC(=O)CSC(F)(F)F 308068674 629982158 /nfs/dbraw/zinc/98/21/58/629982158.db2.gz AJHGCYWYASZEQM-UHFFFAOYSA-N 0 0 197.181 0.989 20 30 ACEDRN CCCON=C(N)[C@@H]1CCCO1 308037435 629982174 /nfs/dbraw/zinc/98/21/74/629982174.db2.gz LJTUJLCBFRQAMQ-ZETCQYMHSA-N 0 0 172.228 0.864 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@@H](C)OC 308081228 629983276 /nfs/dbraw/zinc/98/32/76/629983276.db2.gz JCEJUEOILMDAKY-RQJHMYQMSA-N 0 0 174.196 0.111 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@@H](C)OC 308081226 629983369 /nfs/dbraw/zinc/98/33/69/629983369.db2.gz JCEJUEOILMDAKY-RNFRBKRXSA-N 0 0 174.196 0.111 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CC(C)(C)O 308134466 629984969 /nfs/dbraw/zinc/98/49/69/629984969.db2.gz DJLCWVAHVDFSLG-MRVPVSSYSA-N 0 0 183.251 0.628 20 30 ACEDRN CC(COC(C)C)=NOCC(N)=O 308129831 629985836 /nfs/dbraw/zinc/98/58/36/629985836.db2.gz AFMNAWXOCDINAM-UHFFFAOYSA-N 0 0 188.227 0.289 20 30 ACEDRN C#CCNC(=O)CCOC(C)C 308129232 629986434 /nfs/dbraw/zinc/98/64/34/629986434.db2.gz WSCLJLZUZRBQRR-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCNC(=O)NOCCSC 308170682 629989010 /nfs/dbraw/zinc/98/90/10/629989010.db2.gz WQTRXAQVORYLGM-UHFFFAOYSA-N 0 0 188.252 0.213 20 30 ACEDRN C=CCCC(=O)NCC[S@](C)=O 308169212 629989659 /nfs/dbraw/zinc/98/96/59/629989659.db2.gz VZXTVTKBDSWFIA-LBPRGKRZSA-N 0 0 189.280 0.447 20 30 ACEDRN C#CCN(CC(=O)OC)C1CC1 308169823 629990480 /nfs/dbraw/zinc/99/04/80/629990480.db2.gz WFMNFJMBLBCKTM-UHFFFAOYSA-N 0 0 167.208 0.257 20 30 ACEDRN C#CCCCCC(=O)NOCCO 308170502 629991088 /nfs/dbraw/zinc/99/10/88/629991088.db2.gz BELVLZIKQHRJLF-UHFFFAOYSA-N 0 0 185.223 0.220 20 30 ACEDRN C#CCN(C)[C@H](C)C(=O)OC(C)C 308164424 629991309 /nfs/dbraw/zinc/99/13/09/629991309.db2.gz WVWYIVMCZFAREN-SECBINFHSA-N 0 0 183.251 0.892 20 30 ACEDRN CC(C)CNN=Cc1cnn(C)c1 308152415 629991944 /nfs/dbraw/zinc/99/19/44/629991944.db2.gz PEOQHHOMXNFBSG-UHFFFAOYSA-N 0 0 180.255 1.000 20 30 ACEDRN C#CCCCC(=O)N[C@@H]1CCOC1 308157331 629992118 /nfs/dbraw/zinc/99/21/18/629992118.db2.gz BRRZYRWDFIAFLH-SECBINFHSA-N 0 0 181.235 0.695 20 30 ACEDRN N#CCOC(=O)c1ccc(CO)o1 308179922 629992224 /nfs/dbraw/zinc/99/22/24/629992224.db2.gz FQDUDUOXSCEAJM-UHFFFAOYSA-N 0 0 181.147 0.452 20 30 ACEDRN C#CCC[C@@H](O)CNC(=O)NCC 308173660 629992604 /nfs/dbraw/zinc/99/26/04/629992604.db2.gz CKRNKIKMINLGOJ-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN CNC(=S)N(C)N=Cc1cc[nH]c1 841647950 629994177 /nfs/dbraw/zinc/99/41/77/629994177.db2.gz PPVBXSZKZRASCW-UHFFFAOYSA-N 0 0 196.279 0.785 20 30 ACEDRN CC#CCCOC(=O)COCC 308173168 629994428 /nfs/dbraw/zinc/99/44/28/629994428.db2.gz XSUGFQHSLWQSFE-UHFFFAOYSA-N 0 0 170.208 0.980 20 30 ACEDRN C#CCOCCC(=O)NOCC 308156052 629994913 /nfs/dbraw/zinc/99/49/13/629994913.db2.gz OXKVRZMBHBXYQA-UHFFFAOYSA-N 0 0 171.196 0.094 20 30 ACEDRN C[C@H](C#N)CNc1cc(=O)[nH]cn1 892726790 629996250 /nfs/dbraw/zinc/99/62/50/629996250.db2.gz CWQKYQJYZYPGHP-ZCFIWIBFSA-N 0 0 178.195 0.754 20 30 ACEDRN C#CCOC(=O)COCC(F)(F)F 308202434 629996394 /nfs/dbraw/zinc/99/63/94/629996394.db2.gz ZPYUVBCGFMDIRD-UHFFFAOYSA-N 0 0 196.124 0.742 20 30 ACEDRN C[C@@H](C#N)CNc1cc(=O)[nH]cn1 892726789 629996542 /nfs/dbraw/zinc/99/65/42/629996542.db2.gz CWQKYQJYZYPGHP-LURJTMIESA-N 0 0 178.195 0.754 20 30 ACEDRN Cc1cc(N)nc(NC[C@@H](C)C#N)n1 892728190 629996934 /nfs/dbraw/zinc/99/69/34/629996934.db2.gz ZAVSYVOYBPOTFQ-LURJTMIESA-N 0 0 191.238 0.939 20 30 ACEDRN C#CCSCC(=O)O[C@@H](C)C#C 892724587 629997123 /nfs/dbraw/zinc/99/71/23/629997123.db2.gz VFMGLCGZCMIONU-QMMMGPOBSA-N 0 0 182.244 0.918 20 30 ACEDRN C#CCOC(=O)CC[C@H]1CCOC1 308197316 629997232 /nfs/dbraw/zinc/99/72/32/629997232.db2.gz UHCHDQZGHDRXJE-VIFPVBQESA-N 0 0 182.219 0.980 20 30 ACEDRN C#CCCCNC(=O)NC[C@@H](C)O 308193621 629997603 /nfs/dbraw/zinc/99/76/03/629997603.db2.gz QJZZHCYYGMUHQG-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN C#C[C@H](C)OC(=O)CCF 892723628 629997697 /nfs/dbraw/zinc/99/76/97/629997697.db2.gz JFQYZUOAMUKGEL-LURJTMIESA-N 0 0 144.145 0.911 20 30 ACEDRN C=CCCCC(=O)N[C@H](C)C(N)=O 308187254 629997910 /nfs/dbraw/zinc/99/79/10/629997910.db2.gz KHXZPJBWJNDIFA-SSDOTTSWSA-N 0 0 184.239 0.333 20 30 ACEDRN Cc1cc(N)nc(NC[C@H](C)C#N)n1 892728191 629999023 /nfs/dbraw/zinc/99/90/23/629999023.db2.gz ZAVSYVOYBPOTFQ-ZCFIWIBFSA-N 0 0 191.238 0.939 20 30 ACEDRN C#CCSCC(=O)O[C@H](C)C#C 892724586 629999077 /nfs/dbraw/zinc/99/90/77/629999077.db2.gz VFMGLCGZCMIONU-MRVPVSSYSA-N 0 0 182.244 0.918 20 30 ACEDRN C=CCCCC(=O)N1CC[C@H](O)C1 308187527 629999163 /nfs/dbraw/zinc/99/91/63/629999163.db2.gz KNMFHKODORASSK-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C#C[C@@H](C)OC(=O)[C@H]1C[C@H]1C(=O)OC 892724821 629999555 /nfs/dbraw/zinc/99/95/55/629999555.db2.gz XGZVVBPKSCWYDI-PRJMDXOYSA-N 0 0 196.202 0.360 20 30 ACEDRN CCOC(=O)c1cnn(CC#N)c1 115476575 521581260 /nfs/dbraw/zinc/58/12/60/521581260.db2.gz RXWDCDMAINXMOX-UHFFFAOYSA-N 0 0 179.179 0.583 20 30 ACEDRN CC#CCNC(=O)Cc1c[nH]cn1 901255591 630746303 /nfs/dbraw/zinc/74/63/03/630746303.db2.gz DBEIIQFCNVNIPZ-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN Cc1[n-][nH]c(=O)c1SCCC#N 917848288 630800529 /nfs/dbraw/zinc/80/05/29/630800529.db2.gz YCLNGBHDBQDWIE-ZCFIWIBFSA-N 0 0 183.236 0.508 20 30 ACEDRN COC(=O)c1cnn(C)c1C#N 261203675 522352709 /nfs/dbraw/zinc/35/27/09/522352709.db2.gz MDEPYOJTULFOKE-UHFFFAOYSA-N 0 0 165.152 0.078 20 30 ACEDRN COC(=O)C1CC(=O)CC(=O)C1 219737417 523668825 /nfs/dbraw/zinc/66/88/25/523668825.db2.gz LEFAJKQVXLQRRC-YFKPBYRVSA-N 0 0 170.164 0.580 20 30 ACEDRN CCC1(C(=O)O[C@H](C)C#N)COC1 308240329 630002527 /nfs/dbraw/zinc/00/25/27/630002527.db2.gz SKVKVQKAMFSMHY-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C#C[C@@H](C)OC(=O)CCF 892723629 630000624 /nfs/dbraw/zinc/00/06/24/630000624.db2.gz JFQYZUOAMUKGEL-ZCFIWIBFSA-N 0 0 144.145 0.911 20 30 ACEDRN CC(C)(C)[C@@H](O)C(=O)NCCC#N 308214723 630001862 /nfs/dbraw/zinc/00/18/62/630001862.db2.gz YWOQQTMLNHSUEJ-ZETCQYMHSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@@H](C)NC(=O)COCCCC 308220915 630002132 /nfs/dbraw/zinc/00/21/32/630002132.db2.gz LCSWCQSZKUNKJA-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCONC(=O)C[C@H]1CCOC1 308214926 630002332 /nfs/dbraw/zinc/00/23/32/630002332.db2.gz IPADUKFYDXKOCR-MRVPVSSYSA-N 0 0 183.207 0.094 20 30 ACEDRN CC[C@@H](O)CNN=C(C)[C@H](C)OC 308235244 630002455 /nfs/dbraw/zinc/00/24/55/630002455.db2.gz QNXHPDZURNCNHQ-DTWKUNHWSA-N 0 0 188.271 0.758 20 30 ACEDRN C#CCN(CCCCC)CC(N)=O 308210314 630002793 /nfs/dbraw/zinc/00/27/93/630002793.db2.gz GBKGACUBQOYVGE-UHFFFAOYSA-N 0 0 182.267 0.597 20 30 ACEDRN CCC(COC)=NNC[C@@H](O)CC 308213190 630003165 /nfs/dbraw/zinc/00/31/65/630003165.db2.gz HNVQDRLLXKYCNV-VIFPVBQESA-N 0 0 188.271 0.759 20 30 ACEDRN CC(C)(C)[C@H](O)C(=O)NCCC#N 308214722 630003649 /nfs/dbraw/zinc/00/36/49/630003649.db2.gz YWOQQTMLNHSUEJ-SSDOTTSWSA-N 0 0 184.239 0.423 20 30 ACEDRN C=C(CO)C(=O)N[C@H](CC)COC 308214933 630003767 /nfs/dbraw/zinc/00/37/67/630003767.db2.gz IPIYSCWZGKAPQL-MRVPVSSYSA-N 0 0 187.239 0.076 20 30 ACEDRN C#CCN(CC(=O)NCC)C1CC1 308213456 630004126 /nfs/dbraw/zinc/00/41/26/630004126.db2.gz HRYVDINXVRNCAN-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN C#CC(=O)N[C@H](C)c1ccccn1 146783069 630004716 /nfs/dbraw/zinc/00/47/16/630004716.db2.gz KOZBBYSTZXBAIP-MRVPVSSYSA-N 0 0 174.203 0.892 20 30 ACEDRN C#CCCOC(=O)[C@H]1CO[C@@H](C)C1 308257798 630004759 /nfs/dbraw/zinc/00/47/59/630004759.db2.gz LWZHSSZPHVZEEL-DTWKUNHWSA-N 0 0 182.219 0.978 20 30 ACEDRN COCCOC(=O)N[C@H](C)CC#N 308245938 630004872 /nfs/dbraw/zinc/00/48/72/630004872.db2.gz VSSUQSDZORPLSW-SSDOTTSWSA-N 0 0 186.211 0.661 20 30 ACEDRN C#CC(=O)N[C@@H](C)c1ccccn1 146782856 630004956 /nfs/dbraw/zinc/00/49/56/630004956.db2.gz KOZBBYSTZXBAIP-QMMMGPOBSA-N 0 0 174.203 0.892 20 30 ACEDRN C#CCOCCC(=O)N(C)CCC 308246416 630005156 /nfs/dbraw/zinc/00/51/56/630005156.db2.gz WINHAACOHYGZHA-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCCOC(=O)[C@@H]1CO[C@@H](C)C1 308257799 630005423 /nfs/dbraw/zinc/00/54/23/630005423.db2.gz LWZHSSZPHVZEEL-IUCAKERBSA-N 0 0 182.219 0.978 20 30 ACEDRN C=CCCCC(=O)N[C@@H](C)C(N)=O 308255503 630005426 /nfs/dbraw/zinc/00/54/26/630005426.db2.gz KHXZPJBWJNDIFA-ZETCQYMHSA-N 0 0 184.239 0.333 20 30 ACEDRN CC1CC(C#N)(C(=O)OCCO)C1 308257538 630005455 /nfs/dbraw/zinc/00/54/55/630005455.db2.gz LQHLQYBLCUTGDT-UHFFFAOYSA-N 0 0 183.207 0.462 20 30 ACEDRN C#CCOCCOC(=O)[C@@H]1C[C@H]1C 308256262 630005591 /nfs/dbraw/zinc/00/55/91/630005591.db2.gz KSUSIHTVYMRBCE-RKDXNWHRSA-N 0 0 182.219 0.835 20 30 ACEDRN C#CCCCS(=O)(=O)N[C@H](C)C#C 308253133 630005593 /nfs/dbraw/zinc/00/55/93/630005593.db2.gz IUGMWQBXENMBJP-SECBINFHSA-N 0 0 199.275 0.341 20 30 ACEDRN C#CCN(C)Cc1cnn(CC)c1 308493583 630012328 /nfs/dbraw/zinc/01/23/28/630012328.db2.gz SIZTXHSUJZCHND-UHFFFAOYSA-N 0 0 177.251 0.968 20 30 ACEDRN CON=CC(=O)N1C2CCC1CC2 308499715 630012552 /nfs/dbraw/zinc/01/25/52/630012552.db2.gz VYRMVCBUISFNPM-UHFFFAOYSA-N 0 0 182.223 0.772 20 30 ACEDRN CCOCC(C)=NNC[C@@H](O)CC 308297519 630007592 /nfs/dbraw/zinc/00/75/92/630007592.db2.gz ITZVZCURVJZQKW-VIFPVBQESA-N 0 0 188.271 0.759 20 30 ACEDRN CC#CC(=O)N(C)[C@H](C)C(=O)OC 308305638 630007705 /nfs/dbraw/zinc/00/77/05/630007705.db2.gz NRWDXNOAFNDYIC-SSDOTTSWSA-N 0 0 183.207 0.030 20 30 ACEDRN CS/C=C\C(=O)N(CC#N)CC#N 308315679 630007963 /nfs/dbraw/zinc/00/79/63/630007963.db2.gz WMNIJOSVPJZANA-UQCOIBPSSA-N 0 0 195.247 0.739 20 30 ACEDRN C#C[C@@H](NC(=O)C=NOC)C(C)C 308285710 630008269 /nfs/dbraw/zinc/00/82/69/630008269.db2.gz BVXIMAXLFRNKIW-MRVPVSSYSA-N 0 0 182.223 0.393 20 30 ACEDRN CCOCC(C)=NNC[C@H](O)CC 308297518 630009035 /nfs/dbraw/zinc/00/90/35/630009035.db2.gz ITZVZCURVJZQKW-SECBINFHSA-N 0 0 188.271 0.759 20 30 ACEDRN C#CCOC(=O)C1(COCC)CC1 308297602 630009135 /nfs/dbraw/zinc/00/91/35/630009135.db2.gz IWJFKPMFOWSXRA-UHFFFAOYSA-N 0 0 182.219 0.980 20 30 ACEDRN C#C[C@H](NC(=O)C=NOC)C(C)C 308285712 630009261 /nfs/dbraw/zinc/00/92/61/630009261.db2.gz BVXIMAXLFRNKIW-QMMMGPOBSA-N 0 0 182.223 0.393 20 30 ACEDRN C=CCNC(=O)CCNC(=O)OC 308314450 630009282 /nfs/dbraw/zinc/00/92/82/630009282.db2.gz VJWGRQDMCACBQD-UHFFFAOYSA-N 0 0 186.211 0.035 20 30 ACEDRN CCOCCON=C(N)[C@@H](C)OC 308290380 630009344 /nfs/dbraw/zinc/00/93/44/630009344.db2.gz DOGMCCSFPQXDFI-SSDOTTSWSA-N 0 0 190.243 0.347 20 30 ACEDRN C#CCOCCNC(=O)[C@@H](C)CC 308295575 630009389 /nfs/dbraw/zinc/00/93/89/630009389.db2.gz JTPOGWVXIGPTDT-VIFPVBQESA-N 0 0 183.251 0.799 20 30 ACEDRN C#CCCN(CC(=O)OC)C1CC1 308306293 630009410 /nfs/dbraw/zinc/00/94/10/630009410.db2.gz OBZXLMAYDCTFLP-UHFFFAOYSA-N 0 0 181.235 0.647 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCC[C@@H](C)O 308291913 630009449 /nfs/dbraw/zinc/00/94/49/630009449.db2.gz KUPWMSVHTYLXHM-HTQZYQBOSA-N 0 0 188.223 0.238 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1ccno1 308298719 630009514 /nfs/dbraw/zinc/00/95/14/630009514.db2.gz YYHWCPBVBCVDSO-SSDOTTSWSA-N 0 0 183.163 0.265 20 30 ACEDRN CCOCC(=O)O[C@H](C#N)COC 308304785 630009707 /nfs/dbraw/zinc/00/97/07/630009707.db2.gz MWVAIDXLDZSSGM-SSDOTTSWSA-N 0 0 187.195 0.105 20 30 ACEDRN CCCCN(C)C(=O)NCC#CCO 923789670 630009760 /nfs/dbraw/zinc/00/97/60/630009760.db2.gz OIUVPEWLFMCYPO-UHFFFAOYSA-N 0 0 198.266 0.424 20 30 ACEDRN C#CCN(CC#CC)CC(=O)OC 308313015 630010188 /nfs/dbraw/zinc/01/01/88/630010188.db2.gz TYBGOCNHNDYYDZ-UHFFFAOYSA-N 0 0 179.219 0.118 20 30 ACEDRN C#CCNC(=O)[C@@H](OC)[C@H](C)CC 308313431 630010334 /nfs/dbraw/zinc/01/03/34/630010334.db2.gz SWEZDPKYHGYYHF-BDAKNGLRSA-N 0 0 183.251 0.797 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CCOCC 308313085 630010366 /nfs/dbraw/zinc/01/03/66/630010366.db2.gz UDQABEBLRHWPFL-SECBINFHSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CC[N@@H+](C)CCNC(=O)NC(C)C 328091848 630011411 /nfs/dbraw/zinc/01/14/11/630011411.db2.gz IYKGKMFIDHXZAT-UHFFFAOYSA-N 0 0 197.282 0.259 20 30 ACEDRN C#CCCN(C)Cc1nnc(C)o1 308478190 630012052 /nfs/dbraw/zinc/01/20/52/630012052.db2.gz MNAAMTYLXXTZNN-UHFFFAOYSA-N 0 0 179.223 0.833 20 30 ACEDRN CON=Cc1ccc(O)c(O)c1O 308470714 630012109 /nfs/dbraw/zinc/01/21/09/630012109.db2.gz KIKZYEUSIKHTIP-UHFFFAOYSA-N 0 0 183.163 0.784 20 30 ACEDRN COCC[C@@H](C)ON=C(N)CCO 308501580 630012216 /nfs/dbraw/zinc/01/22/16/630012216.db2.gz XFLZHLQOOGICIT-SSDOTTSWSA-N 0 0 190.243 0.083 20 30 ACEDRN C=CCCCC(=O)NCC(=O)OC 308499294 630012320 /nfs/dbraw/zinc/01/23/20/630012320.db2.gz VSXKXAHSXLJTRJ-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#CCNC(=O)CCc1ncc[nH]1 308429479 630012491 /nfs/dbraw/zinc/01/24/91/630012491.db2.gz YVBAGAXHTKNMEP-UHFFFAOYSA-N 0 0 177.207 0.092 20 30 ACEDRN C#CCC[C@H](O)CNc1ncccn1 308502200 630013402 /nfs/dbraw/zinc/01/34/02/630013402.db2.gz ALQUJHKRBZKMCQ-VIFPVBQESA-N 0 0 191.234 0.663 20 30 ACEDRN CC[C@H](O)CNN=Cc1ccc[nH]1 308498777 630013693 /nfs/dbraw/zinc/01/36/93/630013693.db2.gz VPYFINLTOJCHAA-VIFPVBQESA-N 0 0 181.239 0.709 20 30 ACEDRN CC[C@@H](C)NN=Cc1cnc(N)nc1 308490214 630013744 /nfs/dbraw/zinc/01/37/44/630013744.db2.gz BJSQPFOASPJBBR-SSDOTTSWSA-N 0 0 193.254 0.781 20 30 ACEDRN C#CC[N@@H+](C)CCCNC(=O)CC 328222535 630016426 /nfs/dbraw/zinc/01/64/26/630016426.db2.gz ANSQVBFGIZDLCB-UHFFFAOYSA-N 0 0 182.267 0.468 20 30 ACEDRN C#CCONC(=O)CC1(OC)CCC1 308594214 630017307 /nfs/dbraw/zinc/01/73/07/630017307.db2.gz XMRAAJOYKHQIHC-UHFFFAOYSA-N 0 0 197.234 0.627 20 30 ACEDRN CC(C)(NCC#N)C(=O)N1CCCC1 308535628 630018004 /nfs/dbraw/zinc/01/80/04/630018004.db2.gz SLNLSMBIGHPNEH-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN C#CCN(CC#N)C(=O)OCCOC 308509410 630018061 /nfs/dbraw/zinc/01/80/61/630018061.db2.gz KFRMMDBVMNOJDK-UHFFFAOYSA-N 0 0 196.206 0.228 20 30 ACEDRN CC(C)C(=O)N[C@H]1C[C@H](NCC#N)C1 1019994087 630020090 /nfs/dbraw/zinc/02/00/90/630020090.db2.gz DPGDPYVMQYLIPY-KYZUINATSA-N 0 0 195.266 0.403 20 30 ACEDRN N#CCN[C@H]1C[C@H](NC(=O)C2CC2)C1 1019911516 630020316 /nfs/dbraw/zinc/02/03/16/630020316.db2.gz IHZFUUJQEWFVPW-KYZUINATSA-N 0 0 193.250 0.157 20 30 ACEDRN C=CCCCOC(=O)c1nonc1N 308683431 630020346 /nfs/dbraw/zinc/02/03/46/630020346.db2.gz YNRDVUFVNCAJRV-UHFFFAOYSA-N 0 0 197.194 0.775 20 30 ACEDRN CCON=Cc1c(N)ncnc1OC 308636156 630020791 /nfs/dbraw/zinc/02/07/91/630020791.db2.gz CKZWWOQOMXQPFI-UHFFFAOYSA-N 0 0 196.210 0.438 20 30 ACEDRN C#CCOCCN[C@H](CC)C(=O)OC 308739197 630022035 /nfs/dbraw/zinc/02/20/35/630022035.db2.gz NNILROSINBPPGB-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN O=C(NO)[C@@H]1Cc2ccccc21 85577242 630022565 /nfs/dbraw/zinc/02/25/65/630022565.db2.gz MHJCOXDTNUXVOD-MRVPVSSYSA-N 0 0 163.176 0.832 20 30 ACEDRN C#CCNc1cc(-n2ccnc2)ncn1 308864611 630022631 /nfs/dbraw/zinc/02/26/31/630022631.db2.gz WLXUZOWNUOBPOM-UHFFFAOYSA-N 0 0 199.217 0.707 20 30 ACEDRN CC#CCNc1c([N+](=O)[O-])cnn1C 893037159 630022678 /nfs/dbraw/zinc/02/26/78/630022678.db2.gz DALLDTRKQVOSMM-UHFFFAOYSA-N 0 0 194.194 0.764 20 30 ACEDRN CC(C)CCNC(=O)NCC#CCO 923790483 630023191 /nfs/dbraw/zinc/02/31/91/630023191.db2.gz VRJUHDWWFIFOOD-UHFFFAOYSA-N 0 0 198.266 0.327 20 30 ACEDRN C=C(C)CCNC(=O)NCC#CCO 923767205 630023241 /nfs/dbraw/zinc/02/32/41/630023241.db2.gz XSNCFSCMOMYOFV-UHFFFAOYSA-N 0 0 196.250 0.248 20 30 ACEDRN O=C(NO)[C@H]1Cc2ccccc21 85577239 630023355 /nfs/dbraw/zinc/02/33/55/630023355.db2.gz MHJCOXDTNUXVOD-QMMMGPOBSA-N 0 0 163.176 0.832 20 30 ACEDRN CCC1(NC(=O)NCC#CCO)CC1 923766475 630023745 /nfs/dbraw/zinc/02/37/45/630023745.db2.gz OVSGOXDXAZWCMK-UHFFFAOYSA-N 0 0 196.250 0.224 20 30 ACEDRN C#CCN(CC)C(=O)[C@@H](O)CCC 930579155 630026757 /nfs/dbraw/zinc/02/67/57/630026757.db2.gz BJAIWUWGDYDDRV-VIFPVBQESA-N 0 0 183.251 0.629 20 30 ACEDRN CC#CC(=O)NCCC[C@H](C)CO 228217145 630027006 /nfs/dbraw/zinc/02/70/06/630027006.db2.gz MCVHVSUYEVCMEF-VIFPVBQESA-N 0 0 183.251 0.535 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CO[C@H](C)C1 162361912 630027785 /nfs/dbraw/zinc/02/77/85/630027785.db2.gz WIDKAGQDYGVGID-RKDXNWHRSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CO[C@@H](C)C1 162360330 630027924 /nfs/dbraw/zinc/02/79/24/630027924.db2.gz SFTLYQPDDJAMFW-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CO[C@@H](C)C1 162360071 630028157 /nfs/dbraw/zinc/02/81/57/630028157.db2.gz SFTLYQPDDJAMFW-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CO[C@H](C)C1 162361637 630028324 /nfs/dbraw/zinc/02/83/24/630028324.db2.gz WIDKAGQDYGVGID-BDAKNGLRSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CO[C@H](C)C1 162359938 630028381 /nfs/dbraw/zinc/02/83/81/630028381.db2.gz SFTLYQPDDJAMFW-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CO[C@H](C)C1 162360209 630028464 /nfs/dbraw/zinc/02/84/64/630028464.db2.gz SFTLYQPDDJAMFW-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CO[C@@H](C)C1 162362045 630028473 /nfs/dbraw/zinc/02/84/73/630028473.db2.gz WIDKAGQDYGVGID-DTWKUNHWSA-N 0 0 181.235 0.503 20 30 ACEDRN C#CCNC(=O)COc1cccnc1 162375701 630029075 /nfs/dbraw/zinc/02/90/75/630029075.db2.gz YIPMQBFRMXBEMA-UHFFFAOYSA-N 0 0 190.202 0.210 20 30 ACEDRN C#CC(=O)Nc1ccccc1O 82266252 630031561 /nfs/dbraw/zinc/03/15/61/630031561.db2.gz WZTRHSHJFMTCQS-UHFFFAOYSA-N 0 0 161.160 0.964 20 30 ACEDRN C#CC(=O)NCCc1ccccc1 82266274 630031756 /nfs/dbraw/zinc/03/17/56/630031756.db2.gz JTBAPZIZOVZKAP-UHFFFAOYSA-N 0 0 173.215 0.979 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1ncccn1 931067087 630033008 /nfs/dbraw/zinc/03/30/08/630033008.db2.gz LCOIGJVNJYUGPN-RKDXNWHRSA-N 0 0 193.250 0.674 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1ncccn1 931067086 630033257 /nfs/dbraw/zinc/03/32/57/630033257.db2.gz LCOIGJVNJYUGPN-DTWKUNHWSA-N 0 0 193.250 0.674 20 30 ACEDRN C[C@@H](O)CN(C)N=CC1(C)COC1 841655835 630034061 /nfs/dbraw/zinc/03/40/61/630034061.db2.gz XWRGCIQNWSGLBC-MRVPVSSYSA-N 0 0 186.255 0.321 20 30 ACEDRN C[C@H](O)CN(C)N=CC1(C)COC1 841655841 630034142 /nfs/dbraw/zinc/03/41/42/630034142.db2.gz XWRGCIQNWSGLBC-QMMMGPOBSA-N 0 0 186.255 0.321 20 30 ACEDRN C=CC1(OC(=O)CN(C)C(C)=O)CC1 893364797 630035192 /nfs/dbraw/zinc/03/51/92/630035192.db2.gz AMEHIRRLHXABNC-UHFFFAOYSA-N 0 0 197.234 0.727 20 30 ACEDRN C=CC1(OC(=O)[C@@H]2COCCO2)CC1 893365113 630035490 /nfs/dbraw/zinc/03/54/90/630035490.db2.gz GYCKYWIQEISFLU-QMMMGPOBSA-N 0 0 198.218 0.664 20 30 ACEDRN C=CCN1Cc2nc(C)[nH]c(=O)c2C1 931319031 630035622 /nfs/dbraw/zinc/03/56/22/630035622.db2.gz SIIGDYNKKQWLPY-UHFFFAOYSA-N 0 0 191.234 0.992 20 30 ACEDRN C=CC1(OC(=O)[C@H]2COCCO2)CC1 893365109 630036033 /nfs/dbraw/zinc/03/60/33/630036033.db2.gz GYCKYWIQEISFLU-MRVPVSSYSA-N 0 0 198.218 0.664 20 30 ACEDRN C=C(CC)CNC(=O)[C@@H]1C[C@@H]1C(N)=O 909386087 630047113 /nfs/dbraw/zinc/04/71/13/630047113.db2.gz CXFLJVGZIFGRAE-JGVFFNPUSA-N 0 0 196.250 0.190 20 30 ACEDRN C#CCCN1CCCS1(=O)=O 82496759 630040102 /nfs/dbraw/zinc/04/01/02/630040102.db2.gz UPCZSWBTQBKWFL-UHFFFAOYSA-N 0 0 173.237 0.045 20 30 ACEDRN C#C[C@H](C)NC(=O)C1(F)CCOCC1 867501720 630040125 /nfs/dbraw/zinc/04/01/25/630040125.db2.gz LHDUKKDTJUJHPE-QMMMGPOBSA-N 0 0 199.225 0.643 20 30 ACEDRN N#CCC(=O)N1CCCCC[C@@H]1CO 124629057 630040135 /nfs/dbraw/zinc/04/01/35/630040135.db2.gz HEKHJNWIDAZUFK-SECBINFHSA-N 0 0 196.250 0.664 20 30 ACEDRN C#CCCn1nc(C)nc1C 82496772 630040140 /nfs/dbraw/zinc/04/01/40/630040140.db2.gz RLMQNQJTLPQCJY-UHFFFAOYSA-N 0 0 149.197 0.918 20 30 ACEDRN N#CCC(=O)N1CCCCC[C@H]1CO 124629259 630040168 /nfs/dbraw/zinc/04/01/68/630040168.db2.gz HEKHJNWIDAZUFK-VIFPVBQESA-N 0 0 196.250 0.664 20 30 ACEDRN C#CCCN1CCNC(=O)[C@H]1CC 82494070 630040212 /nfs/dbraw/zinc/04/02/12/630040212.db2.gz ZNCMJUTYDBBEHF-SECBINFHSA-N 0 0 180.251 0.220 20 30 ACEDRN CC1(CNc2n[nH]cc2C#N)CC1 591415557 630040963 /nfs/dbraw/zinc/04/09/63/630040963.db2.gz YHEIZVJQUVDUBD-UHFFFAOYSA-N 0 0 176.223 1.493 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1(F)CCOCC1 867501719 630040997 /nfs/dbraw/zinc/04/09/97/630040997.db2.gz LHDUKKDTJUJHPE-MRVPVSSYSA-N 0 0 199.225 0.643 20 30 ACEDRN C#CCCN1CCNC(=O)[C@@H]1CC 82494072 630041168 /nfs/dbraw/zinc/04/11/68/630041168.db2.gz ZNCMJUTYDBBEHF-VIFPVBQESA-N 0 0 180.251 0.220 20 30 ACEDRN C#CCCN1CCNC(=O)C1(C)C 82494065 630041525 /nfs/dbraw/zinc/04/15/25/630041525.db2.gz PVYLDNXBPXJWFL-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN N#Cc1cncc(N2CCCCO2)n1 591934598 630043577 /nfs/dbraw/zinc/04/35/77/630043577.db2.gz ZIMSFIFVWBFDGK-UHFFFAOYSA-N 0 0 190.206 0.880 20 30 ACEDRN C#CCNC(=O)c1cncc(O)c1 82644254 630044938 /nfs/dbraw/zinc/04/49/38/630044938.db2.gz YSUFHKAUCTXXKC-UHFFFAOYSA-N 0 0 176.175 0.150 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)NCCC#N)CO1 335461638 630045037 /nfs/dbraw/zinc/04/50/37/630045037.db2.gz MLDUNEGSTTXYGO-JGVFFNPUSA-N 0 0 197.238 0.377 20 30 ACEDRN C#CCNC(=O)c1cccnc1C 82605214 630045073 /nfs/dbraw/zinc/04/50/73/630045073.db2.gz WOARRQSOOGBOLF-UHFFFAOYSA-N 0 0 174.203 0.753 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)NCCC#N)CO1 335461639 630045326 /nfs/dbraw/zinc/04/53/26/630045326.db2.gz MLDUNEGSTTXYGO-SFYZADRCSA-N 0 0 197.238 0.377 20 30 ACEDRN CCC(=O)[C@@H]1CCCN1C(=O)CC#N 909354415 630045516 /nfs/dbraw/zinc/04/55/16/630045516.db2.gz RBGAOKTVBWUTBH-QMMMGPOBSA-N 0 0 194.234 0.870 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)NCCC#N)CO1 335461640 630045597 /nfs/dbraw/zinc/04/55/97/630045597.db2.gz MLDUNEGSTTXYGO-YUMQZZPRSA-N 0 0 197.238 0.377 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)NCCC#N)CO1 335461637 630045607 /nfs/dbraw/zinc/04/56/07/630045607.db2.gz MLDUNEGSTTXYGO-HTQZYQBOSA-N 0 0 197.238 0.377 20 30 ACEDRN C#CCCn1cnccc1=O 82599216 630045635 /nfs/dbraw/zinc/04/56/35/630045635.db2.gz NIQRLOUOVALZTK-UHFFFAOYSA-N 0 0 148.165 0.267 20 30 ACEDRN C#C[C@H](C)N(C)c1cc(=O)[nH]cn1 893528511 630047483 /nfs/dbraw/zinc/04/74/83/630047483.db2.gz XVFQNHXSGNGBPH-ZETCQYMHSA-N 0 0 177.207 0.640 20 30 ACEDRN C=C(CC)CNC(=O)CC(=O)OC 909388078 630047568 /nfs/dbraw/zinc/04/75/68/630047568.db2.gz UFGZXSQBLNMNIE-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#C[C@@H](C)N(C)c1cc(NC)ncn1 893526837 630047747 /nfs/dbraw/zinc/04/77/47/630047747.db2.gz LZUAWOPMUIBGKT-MRVPVSSYSA-N 0 0 190.250 0.976 20 30 ACEDRN C#C[C@@H](C)N(C)c1cc(=O)[nH]cn1 893528505 630047807 /nfs/dbraw/zinc/04/78/07/630047807.db2.gz XVFQNHXSGNGBPH-SSDOTTSWSA-N 0 0 177.207 0.640 20 30 ACEDRN C#C[C@H](C)N(C)c1cc(NC)ncn1 893526838 630048317 /nfs/dbraw/zinc/04/83/17/630048317.db2.gz LZUAWOPMUIBGKT-QMMMGPOBSA-N 0 0 190.250 0.976 20 30 ACEDRN C#C[C@@H](C)N(C)c1cc(=O)[nH]c(C)n1 893525345 630048334 /nfs/dbraw/zinc/04/83/34/630048334.db2.gz CNLZANZZHPQGJN-SSDOTTSWSA-N 0 0 191.234 0.949 20 30 ACEDRN C=C(CC)CNC(=O)CCC(N)=O 909385895 630048430 /nfs/dbraw/zinc/04/84/30/630048430.db2.gz BXXUGBRHGIZTOG-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN C#C[C@H](C)N(C)c1cc(=O)[nH]c(C)n1 893525346 630048553 /nfs/dbraw/zinc/04/85/53/630048553.db2.gz CNLZANZZHPQGJN-ZETCQYMHSA-N 0 0 191.234 0.949 20 30 ACEDRN N#CCN1CC[C@@H](NC(=O)C2CC2)C1 1009823955 630049239 /nfs/dbraw/zinc/04/92/39/630049239.db2.gz LEWYISKEKQYPMW-SECBINFHSA-N 0 0 193.250 0.110 20 30 ACEDRN N#CCCNC(=O)C1(O)CCCCC1 336101233 630049748 /nfs/dbraw/zinc/04/97/48/630049748.db2.gz SXRPKIYYVBECCN-UHFFFAOYSA-N 0 0 196.250 0.711 20 30 ACEDRN C#CCN1CC[C@@H](NC(=O)C2CC2)C1 1009826429 630049791 /nfs/dbraw/zinc/04/97/91/630049791.db2.gz VSBOROKDTSMIKE-SNVBAGLBSA-N 0 0 192.262 0.220 20 30 ACEDRN N#CCN1CC[C@H](NC(=O)C2CC2)C1 1009823961 630049822 /nfs/dbraw/zinc/04/98/22/630049822.db2.gz LEWYISKEKQYPMW-VIFPVBQESA-N 0 0 193.250 0.110 20 30 ACEDRN C[C@@H]1COCCN1C(=O)NCCC#N 336105214 630049868 /nfs/dbraw/zinc/04/98/68/630049868.db2.gz GDNZHMWSYMCWTG-MRVPVSSYSA-N 0 0 197.238 0.330 20 30 ACEDRN C#CCN1CC[C@H](NC(=O)C2CC2)C1 1009826425 630050291 /nfs/dbraw/zinc/05/02/91/630050291.db2.gz VSBOROKDTSMIKE-JTQLQIEISA-N 0 0 192.262 0.220 20 30 ACEDRN Cc1nc(NCCC#N)cc(=O)[nH]1 893549276 630051218 /nfs/dbraw/zinc/05/12/18/630051218.db2.gz OJHISAACSZVGKK-UHFFFAOYSA-N 0 0 178.195 0.816 20 30 ACEDRN CCc1cc(C(=O)NCC#N)no1 259894161 630053333 /nfs/dbraw/zinc/05/33/33/630053333.db2.gz IJUDFLOPKGGVEX-UHFFFAOYSA-N 0 0 179.179 0.490 20 30 ACEDRN CN(CC#N)C(=O)C[C@H]1CCCOC1 260233985 630055892 /nfs/dbraw/zinc/05/58/92/630055892.db2.gz WVJZIPZMZTZLDI-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN N#Cc1cncc(N2C[C@H]3C[C@H]3C2)n1 260460319 630056474 /nfs/dbraw/zinc/05/64/74/630056474.db2.gz RHBOMERYWWFJIZ-OCAPTIKFSA-N 0 0 186.218 0.804 20 30 ACEDRN CN(CC#N)C(=O)C[C@@H]1CCCOC1 260233989 630056548 /nfs/dbraw/zinc/05/65/48/630056548.db2.gz WVJZIPZMZTZLDI-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C=C=CC(=O)N=[S@@](C)(=O)CC 925824110 630059935 /nfs/dbraw/zinc/05/99/35/630059935.db2.gz VLWKEKAXHHLZFB-NSHDSACASA-N 0 0 173.237 0.654 20 30 ACEDRN C=C=CC(=O)N=[S@](C)(=O)CC 925824109 630060068 /nfs/dbraw/zinc/06/00/68/630060068.db2.gz VLWKEKAXHHLZFB-LLVKDONJSA-N 0 0 173.237 0.654 20 30 ACEDRN C=CCN(CCO)CC(=O)OCC 96639755 630061990 /nfs/dbraw/zinc/06/19/90/630061990.db2.gz PBRPASSSPYWKJW-UHFFFAOYSA-N 0 0 187.239 0.030 20 30 ACEDRN C#CC(=O)Nc1ncccc1O 82266253 630063947 /nfs/dbraw/zinc/06/39/47/630063947.db2.gz NETVKEMKSILVPQ-UHFFFAOYSA-N 0 0 162.148 0.359 20 30 ACEDRN C#CC(=O)Nc1ccncc1 82266228 630064875 /nfs/dbraw/zinc/06/48/75/630064875.db2.gz PNRMTRGYCHKNGI-UHFFFAOYSA-N 0 0 146.149 0.653 20 30 ACEDRN CC[C@@H]1C[C@H]1NC(=O)NCC#CCO 923770320 630068966 /nfs/dbraw/zinc/06/89/66/630068966.db2.gz QBDXYKDDIMDJHN-RKDXNWHRSA-N 0 0 196.250 0.080 20 30 ACEDRN COC(=O)c1ccc(C(=O)NO)cc1 35032508 630074452 /nfs/dbraw/zinc/07/44/52/630074452.db2.gz VEJFPBLBWXRFFU-UHFFFAOYSA-N 0 0 195.174 0.592 20 30 ACEDRN Cc1nc(C#N)c(=O)[n-]c1C 202974454 630073286 /nfs/dbraw/zinc/07/32/86/630073286.db2.gz NCOHQTZZCBEAJV-UHFFFAOYSA-N 0 0 149.153 0.258 20 30 ACEDRN O=C(NO)[C@@H]1CCCSC1 306571532 630073934 /nfs/dbraw/zinc/07/39/34/630073934.db2.gz OCXNKRKMSRLNSP-RXMQYKEDSA-N 0 0 161.226 0.635 20 30 ACEDRN N#CCCNC(=O)[C@@H]1CCCCO1 54156753 630074182 /nfs/dbraw/zinc/07/41/82/630074182.db2.gz VMLDRDBRCMZLRP-QMMMGPOBSA-N 0 0 182.223 0.585 20 30 ACEDRN CC#CC(=O)N[C@@H]1CCO[C@H]1C1CC1 928055157 630074293 /nfs/dbraw/zinc/07/42/93/630074293.db2.gz ZDOYTLFAWWKBEC-KOLCDFICSA-N 0 0 193.246 0.693 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C 928039672 630074335 /nfs/dbraw/zinc/07/43/35/630074335.db2.gz MAFDLEHQAPWGEO-HOTMZDKISA-N 0 0 195.262 0.694 20 30 ACEDRN CC[C@@H](SC)C(=O)NO 306643767 630074341 /nfs/dbraw/zinc/07/43/41/630074341.db2.gz XRKGHXGLOFBCMQ-SCSAIBSYSA-N 0 0 149.215 0.633 20 30 ACEDRN O=C(NO)[C@@H]1C[C@H]1c1ccco1 306706839 630074561 /nfs/dbraw/zinc/07/45/61/630074561.db2.gz KVWVGXZARKKTEQ-PHDIDXHHSA-N 0 0 167.164 0.889 20 30 ACEDRN CCCCS(=O)(=O)NCCC#N 54157703 630074776 /nfs/dbraw/zinc/07/47/76/630074776.db2.gz VXVXDOQSAIGMGC-UHFFFAOYSA-N 0 0 190.268 0.620 20 30 ACEDRN CCc1cccnc1C(=O)NO 306581174 630074966 /nfs/dbraw/zinc/07/49/66/630074966.db2.gz ZGCAMRNMEVIHHK-UHFFFAOYSA-N 0 0 166.180 0.763 20 30 ACEDRN C=CCON1C(=O)N[C@@H](CC)C1=O 924911998 630074984 /nfs/dbraw/zinc/07/49/84/630074984.db2.gz FBKNENPVAASTBA-LURJTMIESA-N 0 0 184.195 0.434 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C 928039673 630075010 /nfs/dbraw/zinc/07/50/10/630075010.db2.gz MAFDLEHQAPWGEO-SPFKKGSWSA-N 0 0 195.262 0.694 20 30 ACEDRN CCc1ncncc1C(=O)NO 306642003 630075013 /nfs/dbraw/zinc/07/50/13/630075013.db2.gz RRJSWEYJENQCIV-UHFFFAOYSA-N 0 0 167.168 0.158 20 30 ACEDRN CC[C@H](SC)C(=O)NO 306643766 630075018 /nfs/dbraw/zinc/07/50/18/630075018.db2.gz XRKGHXGLOFBCMQ-BYPYZUCNSA-N 0 0 149.215 0.633 20 30 ACEDRN CC[C@H]1CC[C@@H](C(=O)NO)O1 307419659 630076291 /nfs/dbraw/zinc/07/62/91/630076291.db2.gz LSPIGUMOBZPLDB-WDSKDSINSA-N 0 0 159.185 0.449 20 30 ACEDRN C=CCN1CC(O)(C(C)C)C1 84376643 630076414 /nfs/dbraw/zinc/07/64/14/630076414.db2.gz IZAOWCPXJFEXNE-UHFFFAOYSA-N 0 0 155.241 0.875 20 30 ACEDRN Cc1nscc1C(=O)NO 307299590 630076472 /nfs/dbraw/zinc/07/64/72/630076472.db2.gz VDCSVCVKNJQYGE-UHFFFAOYSA-N 0 0 158.182 0.571 20 30 ACEDRN O=C(NO)[C@@H]1CSCCS1 307260143 630076814 /nfs/dbraw/zinc/07/68/14/630076814.db2.gz MDHZVLKTLUTNIS-BYPYZUCNSA-N 0 0 179.266 0.340 20 30 ACEDRN CC[C@H]1CC[C@H](C(=O)NO)O1 307419656 630076818 /nfs/dbraw/zinc/07/68/18/630076818.db2.gz LSPIGUMOBZPLDB-NTSWFWBYSA-N 0 0 159.185 0.449 20 30 ACEDRN O=C(NO)c1cnc2ccccc2n1 307328971 630076831 /nfs/dbraw/zinc/07/68/31/630076831.db2.gz WNGCJPUIHMTSJX-UHFFFAOYSA-N 0 0 189.174 0.749 20 30 ACEDRN C[C@@]1(C(=O)NCCC#N)CCCOC1 336344767 630078182 /nfs/dbraw/zinc/07/81/82/630078182.db2.gz HJFCIOQHICLAQO-SNVBAGLBSA-N 0 0 196.250 0.833 20 30 ACEDRN C[C@H](OCC1CC1)C(=O)NO 307627035 630078259 /nfs/dbraw/zinc/07/82/59/630078259.db2.gz RJWTYNSNIVKWRA-YFKPBYRVSA-N 0 0 159.185 0.307 20 30 ACEDRN O=C(C[C@H]1CSCCS1)NO 307563926 630078710 /nfs/dbraw/zinc/07/87/10/630078710.db2.gz AYTPPBIDDITIAE-YFKPBYRVSA-N 0 0 193.293 0.731 20 30 ACEDRN CCC1=C(C(=O)NO)CCCO1 307612957 630078919 /nfs/dbraw/zinc/07/89/19/630078919.db2.gz IVCCFIHLXZMJJM-UHFFFAOYSA-N 0 0 171.196 0.966 20 30 ACEDRN Cn1cc(Cl)cc1C(=O)NO 307519707 630079003 /nfs/dbraw/zinc/07/90/03/630079003.db2.gz OAXJNVJWLKCDIW-UHFFFAOYSA-N 0 0 174.587 0.798 20 30 ACEDRN Cc1nc(CCC(=O)NO)cs1 307685264 630079216 /nfs/dbraw/zinc/07/92/16/630079216.db2.gz YBRXOAUUCKVQHT-UHFFFAOYSA-N 0 0 186.236 0.890 20 30 ACEDRN C[C@H](C#N)OC(=O)C1CCOCC1 84447718 630079583 /nfs/dbraw/zinc/07/95/83/630079583.db2.gz JBZJQJCHHFDTGN-SSDOTTSWSA-N 0 0 183.207 0.868 20 30 ACEDRN C[C@]1(C(=O)NCCC#N)CCCOC1 336344765 630079655 /nfs/dbraw/zinc/07/96/55/630079655.db2.gz HJFCIOQHICLAQO-JTQLQIEISA-N 0 0 196.250 0.833 20 30 ACEDRN CO[C@H](C)C(=O)OCC#N 306166799 630080280 /nfs/dbraw/zinc/08/02/80/630080280.db2.gz IVRWZGMLDWWNPG-RXMQYKEDSA-N 0 0 143.142 0.088 20 30 ACEDRN Cn1nccc1C(=O)OCC#N 306160569 630080464 /nfs/dbraw/zinc/08/04/64/630080464.db2.gz MQYLYNIMSWEABC-UHFFFAOYSA-N 0 0 165.152 0.100 20 30 ACEDRN CCN(CC#N)CCC1OCCO1 306164350 630081079 /nfs/dbraw/zinc/08/10/79/630081079.db2.gz SOJOXBDYQDOUSG-UHFFFAOYSA-N 0 0 184.239 0.595 20 30 ACEDRN C[C@H](C#N)CNC(=O)C(C)(F)F 306167349 630081306 /nfs/dbraw/zinc/08/13/06/630081306.db2.gz PXMIYUHSDCJCDH-RXMQYKEDSA-N 0 0 176.166 0.917 20 30 ACEDRN CN(CC#N)Cn1ncn(C)c1=S 306155967 630081399 /nfs/dbraw/zinc/08/13/99/630081399.db2.gz KUDSCAWVVQQKGF-UHFFFAOYSA-N 0 0 197.267 0.364 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C(C)(F)F 306167350 630081489 /nfs/dbraw/zinc/08/14/89/630081489.db2.gz PXMIYUHSDCJCDH-YFKPBYRVSA-N 0 0 176.166 0.917 20 30 ACEDRN CO[C@@H](C)C(=O)OCC#N 306166803 630081890 /nfs/dbraw/zinc/08/18/90/630081890.db2.gz IVRWZGMLDWWNPG-YFKPBYRVSA-N 0 0 143.142 0.088 20 30 ACEDRN CON=C(N)Cc1cccnc1 306168257 630082165 /nfs/dbraw/zinc/08/21/65/630082165.db2.gz XPAUTRPXDPETSR-UHFFFAOYSA-N 0 0 165.196 0.543 20 30 ACEDRN CCON=C(N)c1cnccn1 306168844 630082196 /nfs/dbraw/zinc/08/21/96/630082196.db2.gz QQUDYGNDZPEDAR-UHFFFAOYSA-N 0 0 166.184 0.133 20 30 ACEDRN N#C[C@@H]1COCCN1CCF 306167838 630082213 /nfs/dbraw/zinc/08/22/13/630082213.db2.gz JFVNVVZTSQXKTL-SSDOTTSWSA-N 0 0 158.176 0.180 20 30 ACEDRN COCc1ccc(C(=O)NO)cc1 306197648 630085033 /nfs/dbraw/zinc/08/50/33/630085033.db2.gz XPDUUJJOYOOPEU-UHFFFAOYSA-N 0 0 181.191 0.952 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)OCC#N)CO1 306202270 630085289 /nfs/dbraw/zinc/08/52/89/630085289.db2.gz OYTXDJGEUWJETH-NKWVEPMBSA-N 0 0 169.180 0.478 20 30 ACEDRN C[C@@H]1COCCN(C(=O)CC#N)C1 306205000 630085515 /nfs/dbraw/zinc/08/55/15/630085515.db2.gz FHAKECARQVEIHD-QMMMGPOBSA-N 0 0 182.223 0.395 20 30 ACEDRN CC#CCON=C(N)C(F)(F)F 306225939 630085939 /nfs/dbraw/zinc/08/59/39/630085939.db2.gz FOZKAXDEQUIMSC-UHFFFAOYSA-N 0 0 180.129 0.861 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)OCC#N)CO1 306202273 630085960 /nfs/dbraw/zinc/08/59/60/630085960.db2.gz OYTXDJGEUWJETH-RNFRBKRXSA-N 0 0 169.180 0.478 20 30 ACEDRN C=C(Cl)CN1CCn2ncnc2C1 306194105 630086068 /nfs/dbraw/zinc/08/60/68/630086068.db2.gz DPBFLONFBJOBQF-UHFFFAOYSA-N 0 0 198.657 0.846 20 30 ACEDRN C[C@H]1C[C@H](C(=O)OCC#N)CO1 306202268 630086301 /nfs/dbraw/zinc/08/63/01/630086301.db2.gz OYTXDJGEUWJETH-BQBZGAKWSA-N 0 0 169.180 0.478 20 30 ACEDRN Cc1cc(C(=O)OCC#N)on1 306211353 630086375 /nfs/dbraw/zinc/08/63/75/630086375.db2.gz JHQGUMWYNRZJSH-UHFFFAOYSA-N 0 0 166.136 0.663 20 30 ACEDRN N#CCNC(=O)/C=C/c1ccc[nH]1 306205924 630086806 /nfs/dbraw/zinc/08/68/06/630086806.db2.gz HSBPSVXWYLVCPE-ONEGZZNKSA-N 0 0 175.191 0.668 20 30 ACEDRN CC1(C(=O)OCC#N)CCOCC1 306194177 630086872 /nfs/dbraw/zinc/08/68/72/630086872.db2.gz UJBNJEOZAUYUSX-UHFFFAOYSA-N 0 0 183.207 0.870 20 30 ACEDRN C=C[C@H](O)C(=O)OCCF 306203621 630087195 /nfs/dbraw/zinc/08/71/95/630087195.db2.gz RJKHPVSMAOIHFH-YFKPBYRVSA-N 0 0 148.133 0.046 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)OCC#N)CO1 306202275 630087248 /nfs/dbraw/zinc/08/72/48/630087248.db2.gz OYTXDJGEUWJETH-RQJHMYQMSA-N 0 0 169.180 0.478 20 30 ACEDRN C#C[C@H](C)N(C)Cc1cn(C)nn1 306224219 630087477 /nfs/dbraw/zinc/08/74/77/630087477.db2.gz ZGIMACLRWICOPD-QMMMGPOBSA-N 0 0 178.239 0.269 20 30 ACEDRN Cc1ocnc1C(=O)NCCC#N 306258878 630088347 /nfs/dbraw/zinc/08/83/47/630088347.db2.gz SGXPHGIEQQIMNG-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN C#CCN1CCCN(CC)C(=O)C1 306243193 630088444 /nfs/dbraw/zinc/08/84/44/630088444.db2.gz WRHHQMJURQEFHK-UHFFFAOYSA-N 0 0 180.251 0.174 20 30 ACEDRN N#CCCNc1ncnc2[nH]cnc12 306245757 630088761 /nfs/dbraw/zinc/08/87/61/630088761.db2.gz WLHDIAOXZMNREG-UHFFFAOYSA-N 0 0 188.194 0.678 20 30 ACEDRN Cc1cc(C(=O)NO)ns1 306236035 630088793 /nfs/dbraw/zinc/08/87/93/630088793.db2.gz NQWCKYKKXRGLRO-UHFFFAOYSA-N 0 0 158.182 0.571 20 30 ACEDRN C#CCNC(=O)NC[C@H](C)C#N 306255751 630089166 /nfs/dbraw/zinc/08/91/66/630089166.db2.gz PFAHOUXNPWDPAM-SSDOTTSWSA-N 0 0 165.196 0.078 20 30 ACEDRN CON(C)c1ccc(C#N)cn1 306252327 630089239 /nfs/dbraw/zinc/08/92/39/630089239.db2.gz ACGBTIKWSMEIHR-UHFFFAOYSA-N 0 0 163.180 0.951 20 30 ACEDRN C#CCOC(=O)[C@H]1CCO[C@@H]1C 306231991 630089266 /nfs/dbraw/zinc/08/92/66/630089266.db2.gz KEOCOMFAMSZDIT-SFYZADRCSA-N 0 0 168.192 0.588 20 30 ACEDRN CC(C)ON=C(N)[C@@H]1CCCO1 306257726 630089426 /nfs/dbraw/zinc/08/94/26/630089426.db2.gz QVTIVXSJGOFHJS-ZETCQYMHSA-N 0 0 172.228 0.863 20 30 ACEDRN CONC(=O)NCC(C)(C)C#N 306247171 630089596 /nfs/dbraw/zinc/08/95/96/630089596.db2.gz BNZZKCUBVKEWNF-UHFFFAOYSA-N 0 0 171.200 0.397 20 30 ACEDRN CC(C)ON=C(N)[C@H]1CCCO1 306257725 630090103 /nfs/dbraw/zinc/09/01/03/630090103.db2.gz QVTIVXSJGOFHJS-SSDOTTSWSA-N 0 0 172.228 0.863 20 30 ACEDRN CC[C@@H](C#N)NC(=O)C1=COCC1 306272822 630091706 /nfs/dbraw/zinc/09/17/06/630091706.db2.gz YFIHKGLHDMLZPW-QMMMGPOBSA-N 0 0 180.207 0.709 20 30 ACEDRN CC1=NN(CCC#N)C(=O)[C@H]1F 306284048 630091944 /nfs/dbraw/zinc/09/19/44/630091944.db2.gz JCBOAJPKNPFTEU-LURJTMIESA-N 0 0 169.159 0.456 20 30 ACEDRN CC(C)(CC#N)CN1C(=O)CNC1=O 306276785 630092290 /nfs/dbraw/zinc/09/22/90/630092290.db2.gz MOPSHUGHXPVWQU-UHFFFAOYSA-N 0 0 195.222 0.478 20 30 ACEDRN C[C@@H](CC#N)NC(=O)C1=COCC1 306288396 630092342 /nfs/dbraw/zinc/09/23/42/630092342.db2.gz MOXAMQCVEFZXPD-ZETCQYMHSA-N 0 0 180.207 0.709 20 30 ACEDRN CON=C(N)COC(C)C 306286809 630092383 /nfs/dbraw/zinc/09/23/83/630092383.db2.gz KQJGIPSEXHUNQC-UHFFFAOYSA-N 0 0 146.190 0.330 20 30 ACEDRN Cc1nc(CC(=O)NCC#N)cs1 306268339 630092615 /nfs/dbraw/zinc/09/26/15/630092615.db2.gz RENGXWWUBOOWBN-UHFFFAOYSA-N 0 0 195.247 0.634 20 30 ACEDRN CON=C1CCN(C(=O)OC)CC1 306272221 630092685 /nfs/dbraw/zinc/09/26/85/630092685.db2.gz XAHAQWFSDNPNAN-UHFFFAOYSA-N 0 0 186.211 0.851 20 30 ACEDRN C[C@@]1(NCC2(C#N)CC2)CCOC1=O 306290870 630092731 /nfs/dbraw/zinc/09/27/31/630092731.db2.gz QJAHVNSEXPRDOD-SECBINFHSA-N 0 0 194.234 0.585 20 30 ACEDRN C[C@H](CC#N)NC(=O)C1=COCC1 306288395 630092973 /nfs/dbraw/zinc/09/29/73/630092973.db2.gz MOXAMQCVEFZXPD-SSDOTTSWSA-N 0 0 180.207 0.709 20 30 ACEDRN C[C@@H](C#N)OC(=O)C1=COCCO1 306290232 630093063 /nfs/dbraw/zinc/09/30/63/630093063.db2.gz PCPPJICNYVSBMG-LURJTMIESA-N 0 0 183.163 0.330 20 30 ACEDRN CC1=NN(CCC#N)C(=O)[C@@H]1F 306284049 630093494 /nfs/dbraw/zinc/09/34/94/630093494.db2.gz JCBOAJPKNPFTEU-ZCFIWIBFSA-N 0 0 169.159 0.456 20 30 ACEDRN C[C@H](C#N)OC(=O)C1=COCCO1 306290233 630093786 /nfs/dbraw/zinc/09/37/86/630093786.db2.gz PCPPJICNYVSBMG-ZCFIWIBFSA-N 0 0 183.163 0.330 20 30 ACEDRN C=C(C)CNC(=O)c1[nH]nnc1C 306288661 630093932 /nfs/dbraw/zinc/09/39/32/630093932.db2.gz NBAQUWWCUNRSRS-UHFFFAOYSA-N 0 0 180.211 0.419 20 30 ACEDRN Cc1c(C(=O)OCC#N)cnn1C 306260237 630093986 /nfs/dbraw/zinc/09/39/86/630093986.db2.gz JXSYIYNRKLJNCE-UHFFFAOYSA-N 0 0 179.179 0.409 20 30 ACEDRN C[C@]1(NCC2(C#N)CC2)CCOC1=O 306290871 630094136 /nfs/dbraw/zinc/09/41/36/630094136.db2.gz QJAHVNSEXPRDOD-VIFPVBQESA-N 0 0 194.234 0.585 20 30 ACEDRN Cc1nc(C#N)cc(N[C@H](C)CO)n1 306279798 630094242 /nfs/dbraw/zinc/09/42/42/630094242.db2.gz SVGZQRFDKCRECT-ZCFIWIBFSA-N 0 0 192.222 0.449 20 30 ACEDRN N#CCOC(=O)[C@@H]1CCCO1 306333579 630095174 /nfs/dbraw/zinc/09/51/74/630095174.db2.gz FHAORQDHVBFPBF-LURJTMIESA-N 0 0 155.153 0.232 20 30 ACEDRN N#CCOC(=O)[C@H]1CCCO1 306333580 630095332 /nfs/dbraw/zinc/09/53/32/630095332.db2.gz FHAORQDHVBFPBF-ZCFIWIBFSA-N 0 0 155.153 0.232 20 30 ACEDRN c1cnnc(N=NC2COC2)c1 306312125 630095660 /nfs/dbraw/zinc/09/56/60/630095660.db2.gz ZXXYKNHIRCZWJG-UHFFFAOYSA-N 0 0 164.168 0.275 20 30 ACEDRN C#CCNC(=O)CC(C)(C)C#N 306329763 630095849 /nfs/dbraw/zinc/09/58/49/630095849.db2.gz PBAVHYHVFHIYHW-UHFFFAOYSA-N 0 0 164.208 0.676 20 30 ACEDRN CCOc1nc(C(=O)NO)co1 306318048 630096653 /nfs/dbraw/zinc/09/66/53/630096653.db2.gz IBVYFWCDIOPHRS-UHFFFAOYSA-N 0 0 172.140 0.192 20 30 ACEDRN Cc1csc(CCC(=O)NO)n1 306299252 630096682 /nfs/dbraw/zinc/09/66/82/630096682.db2.gz YGCHOZPVLZEEQG-UHFFFAOYSA-N 0 0 186.236 0.890 20 30 ACEDRN C[C@H]1CC(NC(=O)[C@@H](C)C#N)=NO1 306301353 630096741 /nfs/dbraw/zinc/09/67/41/630096741.db2.gz GJMLUPUDDSKKGA-WDSKDSINSA-N 0 0 181.195 0.385 20 30 ACEDRN COC1CN(c2nccnc2C#N)C1 306312563 630096758 /nfs/dbraw/zinc/09/67/58/630096758.db2.gz STHPSEVXIZMNQI-UHFFFAOYSA-N 0 0 190.206 0.183 20 30 ACEDRN C=C(CO)C(=O)NC1(C#N)CCC1 306303714 630096775 /nfs/dbraw/zinc/09/67/75/630096775.db2.gz BKIRWUMUVPUWDO-UHFFFAOYSA-N 0 0 180.207 0.097 20 30 ACEDRN NC(=O)CON=C1CC2(CCC2)C1 306329886 630096843 /nfs/dbraw/zinc/09/68/43/630096843.db2.gz DJJMEJGNWYHHGO-UHFFFAOYSA-N 0 0 182.223 0.808 20 30 ACEDRN N#CCOC(=O)c1ccc(F)nc1 306342972 630098402 /nfs/dbraw/zinc/09/84/02/630098402.db2.gz MUYCSIAJHWBCCV-UHFFFAOYSA-N 0 0 180.138 0.901 20 30 ACEDRN O=C(NO)c1ccnn1CC(F)F 306351238 630099840 /nfs/dbraw/zinc/09/98/40/630099840.db2.gz XJERREWFUYOIES-UHFFFAOYSA-N 0 0 191.137 0.267 20 30 ACEDRN COCC(C)(C)C(=O)NO 306342036 630101028 /nfs/dbraw/zinc/10/10/28/630101028.db2.gz YSBGHABJTNXUKZ-UHFFFAOYSA-N 0 0 147.174 0.164 20 30 ACEDRN C[C@]1(C(=O)NO)CCCCO1 306364176 630101079 /nfs/dbraw/zinc/10/10/79/630101079.db2.gz IIKGCQKOEGKNAZ-SSDOTTSWSA-N 0 0 159.185 0.451 20 30 ACEDRN C#CC(=O)N(C)C[C@@H](C)C#N 306374424 630101718 /nfs/dbraw/zinc/10/17/18/630101718.db2.gz LFWFCSHMPFRREQ-ZETCQYMHSA-N 0 0 150.181 0.238 20 30 ACEDRN CSCCON=C1COC1 306371539 630102082 /nfs/dbraw/zinc/10/20/82/630102082.db2.gz OLQLVCKXLDMKLT-UHFFFAOYSA-N 0 0 161.226 0.752 20 30 ACEDRN N#CCOC(=O)[C@H]1CCOC1 306405044 630102215 /nfs/dbraw/zinc/10/22/15/630102215.db2.gz UYRUBTOIRYMAMG-LURJTMIESA-N 0 0 155.153 0.090 20 30 ACEDRN Cn1ncnc1CON=C1CCC1 306391026 630102610 /nfs/dbraw/zinc/10/26/10/630102610.db2.gz ZWJPQZXRTKEHBQ-UHFFFAOYSA-N 0 0 180.211 0.872 20 30 ACEDRN N#CCN1CCC[C@@]12CCOC2=O 306382117 630102765 /nfs/dbraw/zinc/10/27/65/630102765.db2.gz PCSSSSCVZFEDJR-VIFPVBQESA-N 0 0 180.207 0.291 20 30 ACEDRN N#CCCNC(=O)c1cnsn1 306397821 630102915 /nfs/dbraw/zinc/10/29/15/630102915.db2.gz IPABHLXPRPOBTM-UHFFFAOYSA-N 0 0 182.208 0.182 20 30 ACEDRN C#CC(=O)N(C)C[C@H](C)C#N 306374422 630103009 /nfs/dbraw/zinc/10/30/09/630103009.db2.gz LFWFCSHMPFRREQ-SSDOTTSWSA-N 0 0 150.181 0.238 20 30 ACEDRN N#CCOC(=O)C1CCC(O)CC1 306402284 630103637 /nfs/dbraw/zinc/10/36/37/630103637.db2.gz QOEQFYPOMLGAKC-UHFFFAOYSA-N 0 0 183.207 0.604 20 30 ACEDRN N#CCN1CCC[C@]12CCOC2=O 306382116 630103743 /nfs/dbraw/zinc/10/37/43/630103743.db2.gz PCSSSSCVZFEDJR-SECBINFHSA-N 0 0 180.207 0.291 20 30 ACEDRN C#CCNC(=O)NOC1CCCC1 306372165 630103891 /nfs/dbraw/zinc/10/38/91/630103891.db2.gz DAHIOQQHBPFCRF-UHFFFAOYSA-N 0 0 182.223 0.793 20 30 ACEDRN O=C(CC1(O)CCCCC1)NO 306397206 630104000 /nfs/dbraw/zinc/10/40/00/630104000.db2.gz HXNHCAGVTBYZKI-UHFFFAOYSA-N 0 0 173.212 0.577 20 30 ACEDRN C/C(=C\C(=O)NCC#N)C1CC1 306431000 630106535 /nfs/dbraw/zinc/10/65/35/630106535.db2.gz QQNYPRMPXMHQFN-VOTSOKGWSA-N 0 0 164.208 0.982 20 30 ACEDRN C[C@@H](C#N)C(=O)N(C)c1cn[nH]c1 306427662 630106875 /nfs/dbraw/zinc/10/68/75/630106875.db2.gz JIHKNWKQDOKUMB-LURJTMIESA-N 0 0 178.195 0.532 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)OCC#N)CCO1 306415071 630107448 /nfs/dbraw/zinc/10/74/48/630107448.db2.gz PJEAQAKLJYIJJZ-HTQZYQBOSA-N 0 0 183.207 0.868 20 30 ACEDRN CC(C)(C#N)C(=O)N=S(C)(C)=O 306418668 630107650 /nfs/dbraw/zinc/10/76/50/630107650.db2.gz VLMUJGYHSNYERM-UHFFFAOYSA-N 0 0 188.252 0.790 20 30 ACEDRN COC(=O)C1CC(=O)CC(=O)C1 76597845 523944081 /nfs/dbraw/zinc/94/40/81/523944081.db2.gz LEFAJKQVXLQRRC-RXMQYKEDSA-N 0 0 170.164 0.580 20 30 ACEDRN C[C@H](C#N)C(=O)N(C)c1cn[nH]c1 306427663 630108095 /nfs/dbraw/zinc/10/80/95/630108095.db2.gz JIHKNWKQDOKUMB-ZCFIWIBFSA-N 0 0 178.195 0.532 20 30 ACEDRN FC(F)(F)CNN=C1COC1 306426551 630108442 /nfs/dbraw/zinc/10/84/42/630108442.db2.gz KLABFUKPUXTURD-UHFFFAOYSA-N 0 0 168.118 0.525 20 30 ACEDRN CN(CC#N)Cn1cc(Cl)cn1 306426500 630108850 /nfs/dbraw/zinc/10/88/50/630108850.db2.gz KETSNWNPXPIYRN-UHFFFAOYSA-N 0 0 184.630 0.949 20 30 ACEDRN CCc1c(C(=O)NO)ccn1C 306460264 630109486 /nfs/dbraw/zinc/10/94/86/630109486.db2.gz BZCFUDRLMJSGGC-UHFFFAOYSA-N 0 0 168.196 0.707 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@H](C(=O)OCC#N)O1 306443569 630109652 /nfs/dbraw/zinc/10/96/52/630109652.db2.gz NDMJGUVQEAHAOT-BWZBUEFSSA-N 0 0 183.207 0.867 20 30 ACEDRN N#CCOC(=O)[C@@H]1CCC=CO1 306439475 630109779 /nfs/dbraw/zinc/10/97/79/630109779.db2.gz NGLTUKNDCNFYLW-ZETCQYMHSA-N 0 0 167.164 0.746 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC#N 306456436 630110063 /nfs/dbraw/zinc/11/00/63/630110063.db2.gz SJHBHGUKOYINAS-SSDOTTSWSA-N 0 0 165.196 0.221 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@@H]1C(=O)OCC#N 306443573 630110074 /nfs/dbraw/zinc/11/00/74/630110074.db2.gz NDMJGUVQEAHAOT-RNJXMRFFSA-N 0 0 183.207 0.867 20 30 ACEDRN Oc1c[nH]c(NOCC2CC2)c1 306438640 630110685 /nfs/dbraw/zinc/11/06/85/630110685.db2.gz NBFXEOGKNQUPGN-UHFFFAOYSA-N 0 0 168.196 0.772 20 30 ACEDRN CNC(=O)C1(NCC#N)CCCC1 306440366 630110790 /nfs/dbraw/zinc/11/07/90/630110790.db2.gz HVHBKVGJVCMHQA-UHFFFAOYSA-N 0 0 181.239 0.158 20 30 ACEDRN N#CCOC(=O)[C@H]1CCC=CO1 306439474 630111000 /nfs/dbraw/zinc/11/10/00/630111000.db2.gz NGLTUKNDCNFYLW-SSDOTTSWSA-N 0 0 167.164 0.746 20 30 ACEDRN C[C@@H]1C[C@@H](C)[C@@H](C(=O)OCC#N)O1 306443571 630111324 /nfs/dbraw/zinc/11/13/24/630111324.db2.gz NDMJGUVQEAHAOT-PRJMDXOYSA-N 0 0 183.207 0.867 20 30 ACEDRN C[C@H]1C[C@@H](C)O[C@H]1C(=O)OCC#N 306443575 630111489 /nfs/dbraw/zinc/11/14/89/630111489.db2.gz NDMJGUVQEAHAOT-XLPZGREQSA-N 0 0 183.207 0.867 20 30 ACEDRN C=C(Cl)Cn1cnnc1C#N 306456482 630111537 /nfs/dbraw/zinc/11/15/37/630111537.db2.gz SPGLAOWACRWTMO-UHFFFAOYSA-N 0 0 168.587 0.902 20 30 ACEDRN C#C[C@H](C)NC(=O)NCCC#N 306456437 630111720 /nfs/dbraw/zinc/11/17/20/630111720.db2.gz SJHBHGUKOYINAS-ZETCQYMHSA-N 0 0 165.196 0.221 20 30 ACEDRN NC(=O)CON=C1CCSCC1 306477367 630113603 /nfs/dbraw/zinc/11/36/03/630113603.db2.gz AWCRTKHDKKIFFD-UHFFFAOYSA-N 0 0 188.252 0.371 20 30 ACEDRN COC[C@H](C#N)OC(C)=O 306477258 630113727 /nfs/dbraw/zinc/11/37/27/630113727.db2.gz ZGMFLJKKVXHADJ-LURJTMIESA-N 0 0 143.142 0.088 20 30 ACEDRN CC(C)Cn1cc(C(=O)NO)cn1 306505210 630115130 /nfs/dbraw/zinc/11/51/30/630115130.db2.gz SOCQWVNBGXFOAQ-UHFFFAOYSA-N 0 0 183.211 0.658 20 30 ACEDRN CCOC1(C(=O)NO)CCCC1 306480062 630115680 /nfs/dbraw/zinc/11/56/80/630115680.db2.gz MUMQJSGMSMVPLQ-UHFFFAOYSA-N 0 0 173.212 0.841 20 30 ACEDRN C=CCS(=O)(=O)CC1CC1 306494324 630116251 /nfs/dbraw/zinc/11/62/51/630116251.db2.gz UCHIGJJACLZVDQ-UHFFFAOYSA-N 0 0 160.238 0.997 20 30 ACEDRN C/C=C/C(=O)NCC1(C#N)CC1 306499170 630116394 /nfs/dbraw/zinc/11/63/94/630116394.db2.gz VKENSWSRCXTBCQ-NSCUHMNNSA-N 0 0 164.208 0.982 20 30 ACEDRN Cc1nc(CC(=O)NO)c(C)s1 306495318 630116506 /nfs/dbraw/zinc/11/65/06/630116506.db2.gz PTRYPMAEOSALJX-UHFFFAOYSA-N 0 0 186.236 0.808 20 30 ACEDRN CC[C@H](C#N)NC(=O)C1=COCC1 306504202 630116798 /nfs/dbraw/zinc/11/67/98/630116798.db2.gz YFIHKGLHDMLZPW-MRVPVSSYSA-N 0 0 180.207 0.709 20 30 ACEDRN OCCNN=C1CC2(CCC2)C1 306491483 630117012 /nfs/dbraw/zinc/11/70/12/630117012.db2.gz NMEMARTZRGXTQW-UHFFFAOYSA-N 0 0 168.240 0.888 20 30 ACEDRN C1CC(ON=C2COC2)C1 306525528 630117639 /nfs/dbraw/zinc/11/76/39/630117639.db2.gz QIRPCWLHGGJXNG-UHFFFAOYSA-N 0 0 141.170 0.942 20 30 ACEDRN CC(C)(C#N)C(=O)NCCC#N 306512077 630118017 /nfs/dbraw/zinc/11/80/17/630118017.db2.gz OTZZDFNGACIXKA-UHFFFAOYSA-N 0 0 165.196 0.566 20 30 ACEDRN C#CCN(C)Cc1nnc(C)[nH]1 306507575 630118034 /nfs/dbraw/zinc/11/80/34/630118034.db2.gz YGXGPBQGXDCRQR-UHFFFAOYSA-N 0 0 164.212 0.178 20 30 ACEDRN C[C@@H](CC#N)NC(=O)c1cnsn1 306507838 630118808 /nfs/dbraw/zinc/11/88/08/630118808.db2.gz ZJELOONGXPVGQP-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN C=CCSCCS(C)(=O)=O 306511924 630118892 /nfs/dbraw/zinc/11/88/92/630118892.db2.gz OGHDUNJAIZSPPV-UHFFFAOYSA-N 0 0 180.294 0.950 20 30 ACEDRN c1cnc(N=NC2COC2)cn1 306506460 630119160 /nfs/dbraw/zinc/11/91/60/630119160.db2.gz VPYGGVIHLYBWIJ-UHFFFAOYSA-N 0 0 164.168 0.275 20 30 ACEDRN C[C@H](CC#N)NC(=O)c1cnsn1 306507837 630119439 /nfs/dbraw/zinc/11/94/39/630119439.db2.gz ZJELOONGXPVGQP-RXMQYKEDSA-N 0 0 196.235 0.570 20 30 ACEDRN Cc1ccc(CC(=O)NO)cn1 306513137 630119476 /nfs/dbraw/zinc/11/94/76/630119476.db2.gz RVXLGZDFZYWNPI-UHFFFAOYSA-N 0 0 166.180 0.438 20 30 ACEDRN C[C@]1(C(=O)OCC#N)CCOC1 306529593 630119568 /nfs/dbraw/zinc/11/95/68/630119568.db2.gz IOKSQFRXFVNDPL-QMMMGPOBSA-N 0 0 169.180 0.480 20 30 ACEDRN Cc1ncc(C(=O)OCC#N)c(N)n1 306574884 630121427 /nfs/dbraw/zinc/12/14/27/630121427.db2.gz RWSVVVCHTMEKKO-UHFFFAOYSA-N 0 0 192.178 0.048 20 30 ACEDRN CC#CC(=O)N[C@@H](C#N)CCC 306581591 630121620 /nfs/dbraw/zinc/12/16/20/630121620.db2.gz ZNNDIKPYJWXTLJ-MRVPVSSYSA-N 0 0 164.208 0.818 20 30 ACEDRN CC/C=C(/C)C(=O)NCC#CCO 306556198 630121648 /nfs/dbraw/zinc/12/16/48/630121648.db2.gz LNYHMXBZEQJWBN-TWGQIWQCSA-N 0 0 181.235 0.455 20 30 ACEDRN C#C[C@H](NCC#N)[C@H]1CCCO1 306537479 630122460 /nfs/dbraw/zinc/12/24/60/630122460.db2.gz OBSBEGHBGVCPEQ-DTWKUNHWSA-N 0 0 164.208 0.280 20 30 ACEDRN C#C[C@@H](NCC#N)[C@@H]1CCCO1 306537473 630122506 /nfs/dbraw/zinc/12/25/06/630122506.db2.gz OBSBEGHBGVCPEQ-BDAKNGLRSA-N 0 0 164.208 0.280 20 30 ACEDRN C#C[C@H](NCC#N)[C@@H]1CCCO1 306537484 630122703 /nfs/dbraw/zinc/12/27/03/630122703.db2.gz OBSBEGHBGVCPEQ-IUCAKERBSA-N 0 0 164.208 0.280 20 30 ACEDRN C[C@H](C#N)OC(=O)c1cnn(C)c1N 306553004 630123202 /nfs/dbraw/zinc/12/32/02/630123202.db2.gz BALQQUUZPZRTGR-RXMQYKEDSA-N 0 0 194.194 0.071 20 30 ACEDRN C[C@@H](C#N)OC(=O)c1cnn(C)c1N 306553007 630123815 /nfs/dbraw/zinc/12/38/15/630123815.db2.gz BALQQUUZPZRTGR-YFKPBYRVSA-N 0 0 194.194 0.071 20 30 ACEDRN CC(C)c1cc(C(=O)NO)no1 306547274 630123962 /nfs/dbraw/zinc/12/39/62/630123962.db2.gz FCYIWRJKHKLTLA-UHFFFAOYSA-N 0 0 170.168 0.917 20 30 ACEDRN C#CCN(C)CC1(C#N)CC1 306627065 630124634 /nfs/dbraw/zinc/12/46/34/630124634.db2.gz JDIBEQBAGWRNHF-UHFFFAOYSA-N 0 0 148.209 0.855 20 30 ACEDRN COC(=O)[C@@]1(F)CCN(CC#N)C1 306663291 630126354 /nfs/dbraw/zinc/12/63/54/630126354.db2.gz QNXAGARWPCDWNJ-MRVPVSSYSA-N 0 0 186.186 0.097 20 30 ACEDRN COC(=O)[C@]1(F)CCN(CC#N)C1 306663292 630126833 /nfs/dbraw/zinc/12/68/33/630126833.db2.gz QNXAGARWPCDWNJ-QMMMGPOBSA-N 0 0 186.186 0.097 20 30 ACEDRN CC[C@@H](C#N)Sc1nnc(C)n1N 306711438 630128897 /nfs/dbraw/zinc/12/88/97/630128897.db2.gz NJRIBMNBLBGTOZ-LURJTMIESA-N 0 0 197.267 0.695 20 30 ACEDRN N#CCCNC(=O)c1ncccn1 306688022 630129101 /nfs/dbraw/zinc/12/91/01/630129101.db2.gz IPIMMDUIYOCDEA-UHFFFAOYSA-N 0 0 176.179 0.120 20 30 ACEDRN CC(C)(C(=O)NO)C(F)F 306702243 630130074 /nfs/dbraw/zinc/13/00/74/630130074.db2.gz ZXOMXOKSEMGIKE-UHFFFAOYSA-N 0 0 153.128 0.783 20 30 ACEDRN N#Cc1cnn(C(=O)CC2CC2)c1N 306712678 630130464 /nfs/dbraw/zinc/13/04/64/630130464.db2.gz OYLZIFYNSPBHLL-UHFFFAOYSA-N 0 0 190.206 0.777 20 30 ACEDRN CC[C@H](C#N)Sc1nnc(C)n1N 306711449 630130657 /nfs/dbraw/zinc/13/06/57/630130657.db2.gz NJRIBMNBLBGTOZ-ZCFIWIBFSA-N 0 0 197.267 0.695 20 30 ACEDRN N#CCOC(=O)C1=COCC1 306706420 630131033 /nfs/dbraw/zinc/13/10/33/630131033.db2.gz KINAJOFNFBPOBB-UHFFFAOYSA-N 0 0 153.137 0.357 20 30 ACEDRN CN(CC#N)Cc1cnsn1 306731708 630132491 /nfs/dbraw/zinc/13/24/91/630132491.db2.gz LXYBYIQTKOKNAZ-UHFFFAOYSA-N 0 0 168.225 0.493 20 30 ACEDRN C#CCON=C1COCCOC1 306732712 630132541 /nfs/dbraw/zinc/13/25/41/630132541.db2.gz SHHFFLUKMFIJHK-UHFFFAOYSA-N 0 0 169.180 0.039 20 30 ACEDRN c1ccc(N=NC2COC2)nc1 306855648 630135020 /nfs/dbraw/zinc/13/50/20/630135020.db2.gz WCGADYZLPBGCSI-UHFFFAOYSA-N 0 0 163.180 0.880 20 30 ACEDRN C#CCN(C)C(=O)c1cocn1 306950229 630137277 /nfs/dbraw/zinc/13/72/77/630137277.db2.gz YEWOMBILWRSPHH-UHFFFAOYSA-N 0 0 164.164 0.380 20 30 ACEDRN C1CC(ON=C2COCCOC2)C1 306947940 630137320 /nfs/dbraw/zinc/13/73/20/630137320.db2.gz RHGVMUITBRQKNW-UHFFFAOYSA-N 0 0 185.223 0.958 20 30 ACEDRN N#CCCNc1ccnc(C(N)=O)c1 306923844 630137671 /nfs/dbraw/zinc/13/76/71/630137671.db2.gz HBFJEFSTXUKLMH-UHFFFAOYSA-N 0 0 190.206 0.506 20 30 ACEDRN CC[S@](C)(=O)=NC(=O)[C@H](C)C#N 306969129 630138035 /nfs/dbraw/zinc/13/80/35/630138035.db2.gz IGOLKALYNVCMCP-INWYIAFRSA-N 0 0 188.252 0.790 20 30 ACEDRN CC[S@@](C)(=O)=NC(=O)[C@@H](C)C#N 306969130 630138157 /nfs/dbraw/zinc/13/81/57/630138157.db2.gz IGOLKALYNVCMCP-PWCHPLFNSA-N 0 0 188.252 0.790 20 30 ACEDRN N#CCOC(=O)c1c[nH]c(C#N)c1 306946941 630138329 /nfs/dbraw/zinc/13/83/29/630138329.db2.gz OAVUYVYKTSMVMO-UHFFFAOYSA-N 0 0 175.147 0.567 20 30 ACEDRN CCC(CC)=NNCCO 306952910 630138359 /nfs/dbraw/zinc/13/83/59/630138359.db2.gz MFOYQGLQBYMWBN-UHFFFAOYSA-N 0 0 144.218 0.744 20 30 ACEDRN CONC(=O)NCC1(C#N)CC1 306949116 630139142 /nfs/dbraw/zinc/13/91/42/630139142.db2.gz VDIFCRUDVLXXKO-UHFFFAOYSA-N 0 0 169.184 0.151 20 30 ACEDRN CC1(C)CN(C(=O)NCCC#N)C1 306932529 630139172 /nfs/dbraw/zinc/13/91/72/630139172.db2.gz CSGCCCZVERDZJL-UHFFFAOYSA-N 0 0 181.239 0.951 20 30 ACEDRN CC(C)(C#N)C(=O)OCC#N 306925960 630139222 /nfs/dbraw/zinc/13/92/22/630139222.db2.gz OFVLBBFSSPDAAT-UHFFFAOYSA-N 0 0 152.153 0.603 20 30 ACEDRN CNc1ccc(C(=O)OCC#N)cn1 306980747 630140449 /nfs/dbraw/zinc/14/04/49/630140449.db2.gz GEVWXMMAZPKNOQ-UHFFFAOYSA-N 0 0 191.190 0.804 20 30 ACEDRN Cc1cc(C(=O)OCC#N)n(C)n1 306990951 630140646 /nfs/dbraw/zinc/14/06/46/630140646.db2.gz JRQINZQKRPVFPZ-UHFFFAOYSA-N 0 0 179.179 0.409 20 30 ACEDRN C#CCCCN1CCOC[C@@H]1C#N 307029788 630140705 /nfs/dbraw/zinc/14/07/05/630140705.db2.gz JIWGZLBPQZWZPR-JTQLQIEISA-N 0 0 178.235 0.624 20 30 ACEDRN C#CC(=O)N(C)c1nccs1 306973568 630140725 /nfs/dbraw/zinc/14/07/25/630140725.db2.gz XFNSNWNPMCNXIZ-UHFFFAOYSA-N 0 0 166.205 0.739 20 30 ACEDRN N#CCOC(=O)c1cnsn1 306997585 630140867 /nfs/dbraw/zinc/14/08/67/630140867.db2.gz WTQXDCCCNLGCEB-UHFFFAOYSA-N 0 0 169.165 0.218 20 30 ACEDRN C#CCCCN1CCOC[C@H]1C#N 307029789 630141614 /nfs/dbraw/zinc/14/16/14/630141614.db2.gz JIWGZLBPQZWZPR-SNVBAGLBSA-N 0 0 178.235 0.624 20 30 ACEDRN Cc1cnoc1C(=O)OCC#N 307100809 630145276 /nfs/dbraw/zinc/14/52/76/630145276.db2.gz UDCGKLQAMOEURQ-UHFFFAOYSA-N 0 0 166.136 0.663 20 30 ACEDRN N#CCNC(=O)c1csc(C=O)c1 307057938 630146284 /nfs/dbraw/zinc/14/62/84/630146284.db2.gz FEFDPTRCPMRAGB-UHFFFAOYSA-N 0 0 194.215 0.814 20 30 ACEDRN CN(CC#N)C(=O)C(C)(F)F 307088454 630146327 /nfs/dbraw/zinc/14/63/27/630146327.db2.gz MYXNSLHXXUGFRP-UHFFFAOYSA-N 0 0 162.139 0.624 20 30 ACEDRN CCOC(C)(C)C(=O)NO 307148695 630147770 /nfs/dbraw/zinc/14/77/70/630147770.db2.gz QLYRSQBPOZWRFT-UHFFFAOYSA-N 0 0 147.174 0.307 20 30 ACEDRN CC[C@H](C)NN=C1COCCOC1 307118799 630147884 /nfs/dbraw/zinc/14/78/84/630147884.db2.gz RDIVNOSFYNKJEJ-QMMMGPOBSA-N 0 0 186.255 0.777 20 30 ACEDRN N#CCOC(=O)c1ccoc1 307167457 630148644 /nfs/dbraw/zinc/14/86/44/630148644.db2.gz RQSRJDUOOCBGCO-UHFFFAOYSA-N 0 0 151.121 0.960 20 30 ACEDRN CC[C@@H](C)OCC(=O)NO 307117311 630148705 /nfs/dbraw/zinc/14/87/05/630148705.db2.gz PHRADXARHLRMPA-RXMQYKEDSA-N 0 0 147.174 0.307 20 30 ACEDRN CC[C@@H](C)NN=C1COCCOC1 307118798 630148973 /nfs/dbraw/zinc/14/89/73/630148973.db2.gz RDIVNOSFYNKJEJ-MRVPVSSYSA-N 0 0 186.255 0.777 20 30 ACEDRN CC#CCNC(=O)NCCC#N 307158758 630149266 /nfs/dbraw/zinc/14/92/66/630149266.db2.gz ZZNJRGXXFWMBES-UHFFFAOYSA-N 0 0 165.196 0.223 20 30 ACEDRN CON(C)C(=O)c1ccc(C#N)o1 307119450 630149749 /nfs/dbraw/zinc/14/97/49/630149749.db2.gz RWBPSEFLWJVHMT-UHFFFAOYSA-N 0 0 180.163 0.785 20 30 ACEDRN N#CCCNc1ncc([N+](=O)[O-])cn1 307192344 630152166 /nfs/dbraw/zinc/15/21/66/630152166.db2.gz LQENIYGUQBPXJI-UHFFFAOYSA-N 0 0 193.166 0.710 20 30 ACEDRN CONC(=O)CCCC#N 307207290 630152183 /nfs/dbraw/zinc/15/21/83/630152183.db2.gz MKVSNUGSODAXIU-UHFFFAOYSA-N 0 0 142.158 0.358 20 30 ACEDRN C1COCC(=NNC2CC2)CO1 307181092 630153173 /nfs/dbraw/zinc/15/31/73/630153173.db2.gz MEIQJBXUYHNKHP-UHFFFAOYSA-N 0 0 170.212 0.141 20 30 ACEDRN CC1(C)CC(=NOCC(N)=O)C1 307223415 630154147 /nfs/dbraw/zinc/15/41/47/630154147.db2.gz KBQGMAFNXNFTEV-UHFFFAOYSA-N 0 0 170.212 0.664 20 30 ACEDRN CC1=NN(C[C@@H](C)C#N)C(=O)[C@H]1F 307184956 630154293 /nfs/dbraw/zinc/15/42/93/630154293.db2.gz RFDDWZIPQHLSDE-FSPLSTOPSA-N 0 0 183.186 0.702 20 30 ACEDRN CC1=NN(C[C@@H](C)C#N)C(=O)[C@@H]1F 307184955 630154818 /nfs/dbraw/zinc/15/48/18/630154818.db2.gz RFDDWZIPQHLSDE-CAHLUQPWSA-N 0 0 183.186 0.702 20 30 ACEDRN C#CCOC(=O)C(C)(C)C#N 307213250 630154871 /nfs/dbraw/zinc/15/48/71/630154871.db2.gz XHEDGIGOXZAXAO-UHFFFAOYSA-N 0 0 151.165 0.713 20 30 ACEDRN C#CCNC(=O)NCC(C)(C)C#N 307208155 630154848 /nfs/dbraw/zinc/15/48/48/630154848.db2.gz NVPTUAZPLHAMMQ-UHFFFAOYSA-N 0 0 179.223 0.469 20 30 ACEDRN O=C(NO)[C@H]1CSCCS1 307260144 630156252 /nfs/dbraw/zinc/15/62/52/630156252.db2.gz MDHZVLKTLUTNIS-SCSAIBSYSA-N 0 0 179.266 0.340 20 30 ACEDRN COCc1nc(C(=O)NO)cs1 307259875 630156350 /nfs/dbraw/zinc/15/63/50/630156350.db2.gz CZBAEISZNVGBIJ-UHFFFAOYSA-N 0 0 188.208 0.409 20 30 ACEDRN CC[C@@H](C#N)NC(=O)c1cnsn1 307260605 630157098 /nfs/dbraw/zinc/15/70/98/630157098.db2.gz NETORMOEPMURRA-YFKPBYRVSA-N 0 0 196.235 0.570 20 30 ACEDRN Cn1cc(C(=O)OCC#N)cn1 307283838 630157112 /nfs/dbraw/zinc/15/71/12/630157112.db2.gz ITXFPUAKTKTASD-UHFFFAOYSA-N 0 0 165.152 0.100 20 30 ACEDRN Cc1nnc(S[C@@H](C)C#N)n1N 307230996 630158056 /nfs/dbraw/zinc/15/80/56/630158056.db2.gz AVVVTQQYGYQHRJ-BYPYZUCNSA-N 0 0 183.240 0.305 20 30 ACEDRN c1cc(N=NC2COC2)ccn1 307289120 630160699 /nfs/dbraw/zinc/16/06/99/630160699.db2.gz XZZSZSDOHHNZFM-UHFFFAOYSA-N 0 0 163.180 0.880 20 30 ACEDRN N#CCOC(=O)c1ccncc1F 307299253 630160483 /nfs/dbraw/zinc/16/04/83/630160483.db2.gz RJAQRVPFDAROCD-UHFFFAOYSA-N 0 0 180.138 0.901 20 30 ACEDRN N#CCCNC(=O)N1CC=CCC1 307297807 630160964 /nfs/dbraw/zinc/16/09/64/630160964.db2.gz SPNDSKDMNUHTOS-UHFFFAOYSA-N 0 0 179.223 0.872 20 30 ACEDRN N#CCOC(=O)c1cncc(F)c1 307293281 630161139 /nfs/dbraw/zinc/16/11/39/630161139.db2.gz MNUSXHWVEXZLFR-UHFFFAOYSA-N 0 0 180.138 0.901 20 30 ACEDRN N#CCCNc1cncc2ncnn12 307310218 630161216 /nfs/dbraw/zinc/16/12/16/630161216.db2.gz INFWYKNTUMYSBW-UHFFFAOYSA-N 0 0 188.194 0.450 20 30 ACEDRN Cc1nc(C(=O)NCCC#N)no1 307308984 630161389 /nfs/dbraw/zinc/16/13/89/630161389.db2.gz DOHCRPORVLRZJO-UHFFFAOYSA-N 0 0 180.167 0.022 20 30 ACEDRN N#CCOC(=O)[C@H]1C[C@@]12CCOC2 307410979 630162659 /nfs/dbraw/zinc/16/26/59/630162659.db2.gz OYNSYJVABPTGKF-VXNVDRBHSA-N 0 0 181.191 0.480 20 30 ACEDRN N#CCOC(=O)[C@@H]1C[C@@]12CCOC2 307410977 630163251 /nfs/dbraw/zinc/16/32/51/630163251.db2.gz OYNSYJVABPTGKF-IONNQARKSA-N 0 0 181.191 0.480 20 30 ACEDRN N#CCOC(=O)[C@@H]1C[C@]12CCOC2 307410527 630163259 /nfs/dbraw/zinc/16/32/59/630163259.db2.gz OYNSYJVABPTGKF-CBAPKCEASA-N 0 0 181.191 0.480 20 30 ACEDRN CON=C1CCS(=O)(=O)CC1 307391248 630164705 /nfs/dbraw/zinc/16/47/05/630164705.db2.gz VPMYWKKDBYMAAH-UHFFFAOYSA-N 0 0 177.225 0.197 20 30 ACEDRN Cc1nc(C(=O)NCCC#N)co1 307344674 630164739 /nfs/dbraw/zinc/16/47/39/630164739.db2.gz KFUAPRBCIOFTGZ-UHFFFAOYSA-N 0 0 179.179 0.627 20 30 ACEDRN COCC(=O)O[C@H](C)C#N 307348453 630164822 /nfs/dbraw/zinc/16/48/22/630164822.db2.gz NTKBPYDMKUPBCJ-RXMQYKEDSA-N 0 0 143.142 0.088 20 30 ACEDRN COCC(=O)O[C@@H](C)C#N 307348454 630165281 /nfs/dbraw/zinc/16/52/81/630165281.db2.gz NTKBPYDMKUPBCJ-YFKPBYRVSA-N 0 0 143.142 0.088 20 30 ACEDRN CC#CCON=C(N)[C@@H]1CCCO1 307458543 630166959 /nfs/dbraw/zinc/16/69/59/630166959.db2.gz AJEXVJUJIJKTAN-QMMMGPOBSA-N 0 0 182.223 0.478 20 30 ACEDRN N#C[C@@H]1COCCN1C(=O)C(F)F 307419417 630167637 /nfs/dbraw/zinc/16/76/37/630167637.db2.gz KTVHNMHWTFESMC-RXMQYKEDSA-N 0 0 190.149 0.002 20 30 ACEDRN N#C[C@]1(F)CCN(C(=O)C(F)F)C1 307424522 630168105 /nfs/dbraw/zinc/16/81/05/630168105.db2.gz NYUKBNJNPWBKLI-SSDOTTSWSA-N 0 0 192.140 0.716 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC=CC1 307483180 630168236 /nfs/dbraw/zinc/16/82/36/630168236.db2.gz LZELOGMRVAWLET-ZETCQYMHSA-N 0 0 150.181 0.544 20 30 ACEDRN c1cnc(N=NC2COC2)nc1 307452381 630168263 /nfs/dbraw/zinc/16/82/63/630168263.db2.gz SWYXWCNGMSLRQC-UHFFFAOYSA-N 0 0 164.168 0.275 20 30 ACEDRN C=CCOCCN(C)OC 307490299 630168367 /nfs/dbraw/zinc/16/83/67/630168367.db2.gz PDCYUYQLOCPFCX-UHFFFAOYSA-N 0 0 145.202 0.682 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC=CC1 307483172 630168526 /nfs/dbraw/zinc/16/85/26/630168526.db2.gz LZELOGMRVAWLET-SSDOTTSWSA-N 0 0 150.181 0.544 20 30 ACEDRN N#C[C@@]1(F)CCN(C(=O)C(F)F)C1 307424527 630168643 /nfs/dbraw/zinc/16/86/43/630168643.db2.gz NYUKBNJNPWBKLI-ZETCQYMHSA-N 0 0 192.140 0.716 20 30 ACEDRN CSCC(C)(C)C(=O)NO 307441550 630168935 /nfs/dbraw/zinc/16/89/35/630168935.db2.gz AJKPEOWXDARUJA-UHFFFAOYSA-N 0 0 163.242 0.881 20 30 ACEDRN CC(C)N=Nc1nccn(C)c1=O 307425893 630169159 /nfs/dbraw/zinc/16/91/59/630169159.db2.gz PZAJKPVLBAKWIP-UHFFFAOYSA-N 0 0 180.211 0.588 20 30 ACEDRN C/C=C(/C)C(=O)N(C)CC#N 307426405 630169246 /nfs/dbraw/zinc/16/92/46/630169246.db2.gz POKBSDATAMVTRZ-DAXSKMNVSA-N 0 0 152.197 0.935 20 30 ACEDRN CC#CCON=C(N)[C@H]1CCCO1 307458536 630169399 /nfs/dbraw/zinc/16/93/99/630169399.db2.gz AJEXVJUJIJKTAN-MRVPVSSYSA-N 0 0 182.223 0.478 20 30 ACEDRN N#CCn1nnc(-c2cccs2)n1 307492899 630170338 /nfs/dbraw/zinc/17/03/38/630170338.db2.gz QJANGPXAOHUPPL-UHFFFAOYSA-N 0 0 191.219 0.925 20 30 ACEDRN CN(C)c1ccnc(NCCC#N)n1 307494262 630170367 /nfs/dbraw/zinc/17/03/67/630170367.db2.gz IJQROFYAELIGKQ-UHFFFAOYSA-N 0 0 191.238 0.868 20 30 ACEDRN CN(CC#N)C(=O)C1=COCC1 307563065 630171273 /nfs/dbraw/zinc/17/12/73/630171273.db2.gz OXGVCGNMIYTLFK-UHFFFAOYSA-N 0 0 166.180 0.273 20 30 ACEDRN C[C@@H](C(=O)NO)c1ccco1 307577137 630171744 /nfs/dbraw/zinc/17/17/44/630171744.db2.gz LICZUSDMCVWFTL-RXMQYKEDSA-N 0 0 155.153 0.889 20 30 ACEDRN N#CC1(C(=O)NO)CCCCC1 307552344 630172162 /nfs/dbraw/zinc/17/21/62/630172162.db2.gz QFHDQQXRKKTHJM-UHFFFAOYSA-N 0 0 168.196 0.966 20 30 ACEDRN C#CCN(CC#N)CCF 307575596 630172208 /nfs/dbraw/zinc/17/22/08/630172208.db2.gz IWRUVHZCPLEHLN-UHFFFAOYSA-N 0 0 140.161 0.415 20 30 ACEDRN CCN(CCC#N)CC1OCCO1 307576750 630172277 /nfs/dbraw/zinc/17/22/77/630172277.db2.gz KPPZNKQHUKJOSL-UHFFFAOYSA-N 0 0 184.239 0.595 20 30 ACEDRN Cn1ccc(C(=O)OCC#N)n1 307626258 630175279 /nfs/dbraw/zinc/17/52/79/630175279.db2.gz UBUTWCBELOEAFS-UHFFFAOYSA-N 0 0 165.152 0.100 20 30 ACEDRN CSCn1cncc(C#N)c1=O 307598693 630175634 /nfs/dbraw/zinc/17/56/34/630175634.db2.gz PRZIEXHBHMUMIW-UHFFFAOYSA-N 0 0 181.220 0.435 20 30 ACEDRN C#CCN1CCOC2(CCC2)C1 307612840 630175673 /nfs/dbraw/zinc/17/56/73/630175673.db2.gz KYNIMSLZRIVDAJ-UHFFFAOYSA-N 0 0 165.236 0.875 20 30 ACEDRN C#CCSCCNC(=S)NC 307613395 630176334 /nfs/dbraw/zinc/17/63/34/630176334.db2.gz LQFWAFKOKUAANP-UHFFFAOYSA-N 0 0 188.321 0.447 20 30 ACEDRN C[C@H](C#N)OC(=O)C1=COCC1 307630172 630178005 /nfs/dbraw/zinc/17/80/05/630178005.db2.gz YHRMDAMVTQHFBW-ZCFIWIBFSA-N 0 0 167.164 0.746 20 30 ACEDRN CCC(=O)OCC#CCOC 307645231 630179963 /nfs/dbraw/zinc/17/99/63/630179963.db2.gz XSFAEZICUPJMAI-UHFFFAOYSA-N 0 0 156.181 0.589 20 30 ACEDRN C#CCCCNC(=S)NCC 307671983 630182724 /nfs/dbraw/zinc/18/27/24/630182724.db2.gz VUYXGRJFNBUCFF-UHFFFAOYSA-N 0 0 170.281 0.884 20 30 ACEDRN CC(C)(C(=O)NO)c1cccnc1 307670904 630182850 /nfs/dbraw/zinc/18/28/50/630182850.db2.gz VUJPERFPKZUARA-UHFFFAOYSA-N 0 0 180.207 0.865 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1CCOC1 307706477 630184848 /nfs/dbraw/zinc/18/48/48/630184848.db2.gz XJNSOUKAYRLJIN-RNFRBKRXSA-N 0 0 169.180 0.478 20 30 ACEDRN Cc1cc(C)nc(C(=O)NO)c1 307701756 630184952 /nfs/dbraw/zinc/18/49/52/630184952.db2.gz NWLXHZWINFDZAI-UHFFFAOYSA-N 0 0 166.180 0.817 20 30 ACEDRN N#CCCNC(=O)NCCF 307693578 630185063 /nfs/dbraw/zinc/18/50/63/630185063.db2.gz UMRORUSCSMRRKX-UHFFFAOYSA-N 0 0 159.164 0.169 20 30 ACEDRN C#CCCCC(=O)NCC#N 307707502 630185392 /nfs/dbraw/zinc/18/53/92/630185392.db2.gz ZGNNQXVMXGLMQN-UHFFFAOYSA-N 0 0 150.181 0.430 20 30 ACEDRN C[C@@H](C#N)OC(=O)[C@@H]1CCOC1 307706476 630185591 /nfs/dbraw/zinc/18/55/91/630185591.db2.gz XJNSOUKAYRLJIN-NKWVEPMBSA-N 0 0 169.180 0.478 20 30 ACEDRN C#CC(=O)N(CC)CCC#N 307690277 630185807 /nfs/dbraw/zinc/18/58/07/630185807.db2.gz OPDQLDQFJYKPDS-UHFFFAOYSA-N 0 0 150.181 0.382 20 30 ACEDRN O=S1CCC(=NNC2CC2)CC1 307708881 630185894 /nfs/dbraw/zinc/18/58/94/630185894.db2.gz KNYMVKKQLOZNMS-UHFFFAOYSA-N 0 0 186.280 0.637 20 30 ACEDRN CC1(C(=O)N[C@H]2C[NH2+]C[C@@H]2C#N)CC1 307724982 630186862 /nfs/dbraw/zinc/18/68/62/630186862.db2.gz BEZZWVLRZBXXPS-YUMQZZPRSA-N 0 0 193.250 0.014 20 30 ACEDRN CC1(C(=O)N[C@@H]2C[NH2+]C[C@H]2C#N)CC1 307724978 630187151 /nfs/dbraw/zinc/18/71/51/630187151.db2.gz BEZZWVLRZBXXPS-HTQZYQBOSA-N 0 0 193.250 0.014 20 30 ACEDRN CC1(C(=O)N[C@H]2C[NH2+]C[C@H]2C#N)CC1 307724981 630187693 /nfs/dbraw/zinc/18/76/93/630187693.db2.gz BEZZWVLRZBXXPS-SFYZADRCSA-N 0 0 193.250 0.014 20 30 ACEDRN C#CC(=O)N(C)CCC1CC1 307736095 630187783 /nfs/dbraw/zinc/18/77/83/630187783.db2.gz ZBEOCTWTCOGSQC-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN CC1(C(=O)N[C@@H]2C[NH2+]C[C@@H]2C#N)CC1 307724979 630188150 /nfs/dbraw/zinc/18/81/50/630188150.db2.gz BEZZWVLRZBXXPS-JGVFFNPUSA-N 0 0 193.250 0.014 20 30 ACEDRN COc1ccnc(NCCC#N)n1 307718856 630188425 /nfs/dbraw/zinc/18/84/25/630188425.db2.gz MCHAGUIWJOLXFW-UHFFFAOYSA-N 0 0 178.195 0.811 20 30 ACEDRN C#CCONC(=O)CC1CC1 307735523 630188768 /nfs/dbraw/zinc/18/87/68/630188768.db2.gz XWPLBKDVVOVEKR-UHFFFAOYSA-N 0 0 153.181 0.468 20 30 ACEDRN Cn1ccc(C(=O)OCC#N)c1 307744983 630188937 /nfs/dbraw/zinc/18/89/37/630188937.db2.gz QEMMORYXKUNLLE-UHFFFAOYSA-N 0 0 164.164 0.705 20 30 ACEDRN C=C(CO)C(=O)NCCC 307739198 630188966 /nfs/dbraw/zinc/18/89/66/630188966.db2.gz YHNQBOKTXNSQPT-UHFFFAOYSA-N 0 0 143.186 0.061 20 30 ACEDRN CC#CC(=O)NCCOCC 307736087 630189039 /nfs/dbraw/zinc/18/90/39/630189039.db2.gz ZABANBLBVKVEJR-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C#CC(C)(C)NS(=O)(=O)C1CC1 70910876 630195422 /nfs/dbraw/zinc/19/54/22/630195422.db2.gz ALEOIRGCFKDHMP-UHFFFAOYSA-N 0 0 187.264 0.480 20 30 ACEDRN CC#CC(=O)NCC1(CC#N)CC1 307752582 630190340 /nfs/dbraw/zinc/19/03/40/630190340.db2.gz SADDKASXTVYBGM-UHFFFAOYSA-N 0 0 176.219 0.820 20 30 ACEDRN O=C(NO)[C@@H]1CC12CCC2 307760839 630190521 /nfs/dbraw/zinc/19/05/21/630190521.db2.gz XEDKIMQJAUKWBX-YFKPBYRVSA-N 0 0 141.170 0.682 20 30 ACEDRN CS/C=C/C(=O)NCCC#N 307760129 630190535 /nfs/dbraw/zinc/19/05/35/630190535.db2.gz UVQJKGYSVZXANT-ZZXKWVIFSA-N 0 0 170.237 0.893 20 30 ACEDRN C#CCOC(=O)c1ccnn1C 307757666 630190543 /nfs/dbraw/zinc/19/05/43/630190543.db2.gz MBJORQIDWIWVFA-UHFFFAOYSA-N 0 0 164.164 0.210 20 30 ACEDRN Cc1nonc1C(=O)NCCC#N 307750434 630191741 /nfs/dbraw/zinc/19/17/41/630191741.db2.gz JZVQDXVIEZFQIE-UHFFFAOYSA-N 0 0 180.167 0.022 20 30 ACEDRN O=C(NO)[C@H]1CC12CCC2 307760838 630191787 /nfs/dbraw/zinc/19/17/87/630191787.db2.gz XEDKIMQJAUKWBX-RXMQYKEDSA-N 0 0 141.170 0.682 20 30 ACEDRN COCCC(=O)OCC#N 307750375 630191961 /nfs/dbraw/zinc/19/19/61/630191961.db2.gz JSLFMVMMTGLNTD-UHFFFAOYSA-N 0 0 143.142 0.090 20 30 ACEDRN CON(C)C(=O)NCCC#N 307761416 630192454 /nfs/dbraw/zinc/19/24/54/630192454.db2.gz ZJHDWOMCEJXXCN-UHFFFAOYSA-N 0 0 157.173 0.103 20 30 ACEDRN CC#CC[N@@H+](CC)CC(=O)[O-] 51664385 630193417 /nfs/dbraw/zinc/19/34/17/630193417.db2.gz LSGKOXHVYMKGAM-UHFFFAOYSA-N 0 0 155.197 0.416 20 30 ACEDRN C=C(Cl)CNS(=O)(=O)CC 124833570 630193520 /nfs/dbraw/zinc/19/35/20/630193520.db2.gz IXADRJIREVSPIC-UHFFFAOYSA-N 0 0 183.660 0.678 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(F)cn1 165254501 630193556 /nfs/dbraw/zinc/19/35/56/630193556.db2.gz XZJWIGWBEJPDGP-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H]1CCCO1 165263327 630193668 /nfs/dbraw/zinc/19/36/68/630193668.db2.gz NETIZBYUYODPHM-DTWKUNHWSA-N 0 0 181.235 0.693 20 30 ACEDRN COC(=O)C#C[C@@H]1CCCCO1 70835426 630193672 /nfs/dbraw/zinc/19/36/72/630193672.db2.gz VSRBCBNYDYOYIL-QMMMGPOBSA-N 0 0 168.192 0.732 20 30 ACEDRN CCON=C1C(=O)OC[C@H]1C 307909303 630193900 /nfs/dbraw/zinc/19/39/00/630193900.db2.gz VIHMJWPLLWJACH-RXMQYKEDSA-N 0 0 157.169 0.572 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H]1CCCO1 165263082 630193924 /nfs/dbraw/zinc/19/39/24/630193924.db2.gz NETIZBYUYODPHM-IUCAKERBSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC[C@H](C)OC 165243022 630193949 /nfs/dbraw/zinc/19/39/49/630193949.db2.gz QRXWBDRIJQYXKA-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN COC[C@H](C)[C@H](C)C(=O)NO 307729946 630194752 /nfs/dbraw/zinc/19/47/52/630194752.db2.gz JTJNTGHRFZRHTO-WDSKDSINSA-N 0 0 161.201 0.410 20 30 ACEDRN COC[C@@H](C)[C@@H](C)C(=O)NO 307729939 630195043 /nfs/dbraw/zinc/19/50/43/630195043.db2.gz JTJNTGHRFZRHTO-PHDIDXHHSA-N 0 0 161.201 0.410 20 30 ACEDRN C#CCN[C@@H](C(=O)OC)C1CC1 51964699 630195060 /nfs/dbraw/zinc/19/50/60/630195060.db2.gz RGVYZKCTPDARIH-MRVPVSSYSA-N 0 0 167.208 0.161 20 30 ACEDRN C#C[C@@H](C)NC(=O)COCC 165230690 630195154 /nfs/dbraw/zinc/19/51/54/630195154.db2.gz YIFZMMUPERPSLI-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(F)cn1 165254368 630195386 /nfs/dbraw/zinc/19/53/86/630195386.db2.gz XZJWIGWBEJPDGP-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN C[C@@H]1CCCC1=NNS(C)(=O)=O 307947386 630195472 /nfs/dbraw/zinc/19/54/72/630195472.db2.gz KXJBODZCRZCEDH-ZCFIWIBFSA-N 0 0 190.268 0.712 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H]1CCCO1 165263449 630195486 /nfs/dbraw/zinc/19/54/86/630195486.db2.gz NETIZBYUYODPHM-RKDXNWHRSA-N 0 0 181.235 0.693 20 30 ACEDRN C#C[C@H](C)NC(=O)CC[C@H](C)OC 165242764 630195675 /nfs/dbraw/zinc/19/56/75/630195675.db2.gz QRXWBDRIJQYXKA-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@H](C)COC 165256396 630195725 /nfs/dbraw/zinc/19/57/25/630195725.db2.gz QFWCNXAPNLGLRM-DTWKUNHWSA-N 0 0 183.251 0.797 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H]1CCCO1 165263210 630195856 /nfs/dbraw/zinc/19/58/56/630195856.db2.gz NETIZBYUYODPHM-BDAKNGLRSA-N 0 0 181.235 0.693 20 30 ACEDRN C[C@H]1CCCC1=NNS(C)(=O)=O 307947385 630196080 /nfs/dbraw/zinc/19/60/80/630196080.db2.gz KXJBODZCRZCEDH-LURJTMIESA-N 0 0 190.268 0.712 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cc(C)nn1C 165313098 630198298 /nfs/dbraw/zinc/19/82/98/630198298.db2.gz JCMSHHGMKJZKNB-ZETCQYMHSA-N 0 0 191.234 0.480 20 30 ACEDRN C=C[C@@H](C)NC(=S)NC 80400539 630199203 /nfs/dbraw/zinc/19/92/03/630199203.db2.gz PJSRFDQXRQWPIU-RXMQYKEDSA-N 0 0 144.243 0.655 20 30 ACEDRN C=CCNC(=O)c1[nH]nnc1C 74702609 630201085 /nfs/dbraw/zinc/20/10/85/630201085.db2.gz PKYOLRPQBUNCRC-UHFFFAOYSA-N 0 0 166.184 0.029 20 30 ACEDRN C=CCNC(=O)CCN1CCOC1=O 74688041 630201563 /nfs/dbraw/zinc/20/15/63/630201563.db2.gz KTLUSQROTVATCA-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN C#CCNC(=O)c1cocn1 231445550 630202350 /nfs/dbraw/zinc/20/23/50/630202350.db2.gz SQQFBTLJTJHIRL-UHFFFAOYSA-N 0 0 150.137 0.038 20 30 ACEDRN C#CCCCNC(=O)NCC 231409639 630202679 /nfs/dbraw/zinc/20/26/79/630202679.db2.gz YIBIHTKYVBQZDT-UHFFFAOYSA-N 0 0 154.213 0.719 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](O)[C@H](C)C1 232596632 630202698 /nfs/dbraw/zinc/20/26/98/630202698.db2.gz GLHMMRFNBQEUFM-RKDXNWHRSA-N 0 0 181.235 0.239 20 30 ACEDRN C#CCCOC(=O)c1nn(C)cc1C 840689239 630202905 /nfs/dbraw/zinc/20/29/05/630202905.db2.gz XUKFINLIYYRAIX-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN CC#CCOC(=O)c1nn(C)cc1C 840689725 630203024 /nfs/dbraw/zinc/20/30/24/630203024.db2.gz JYRNCOKKRVAIEK-UHFFFAOYSA-N 0 0 192.218 0.909 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C[C@H](C)O 232624234 630203283 /nfs/dbraw/zinc/20/32/83/630203283.db2.gz AEYNHXXQDZNYAT-YUMQZZPRSA-N 0 0 169.224 0.285 20 30 ACEDRN C=C(Cl)CN1CC[C@H](O)C1 61708802 630203702 /nfs/dbraw/zinc/20/37/02/630203702.db2.gz VBDQKQXVBXQDDE-ZETCQYMHSA-N 0 0 161.632 0.806 20 30 ACEDRN COC(=O)N1CCN(CCC#N)CC1 108307902 630203809 /nfs/dbraw/zinc/20/38/09/630203809.db2.gz YHOCTUUNWUGMFD-UHFFFAOYSA-N 0 0 197.238 0.284 20 30 ACEDRN N#CCOc1cccnc1[N+](=O)[O-] 96550137 630203827 /nfs/dbraw/zinc/20/38/27/630203827.db2.gz BJFJZLRFCJQBLP-UHFFFAOYSA-N 0 0 179.135 0.892 20 30 ACEDRN C#CCCCNC(=O)OC 231572871 630203855 /nfs/dbraw/zinc/20/38/55/630203855.db2.gz VEVFCSUVRFKHKM-UHFFFAOYSA-N 0 0 141.170 0.756 20 30 ACEDRN C=C(Cl)CN1CCN(C)CC1 65578594 630203960 /nfs/dbraw/zinc/20/39/60/630203960.db2.gz BPSISKLYTULHFR-UHFFFAOYSA-N 0 0 174.675 0.986 20 30 ACEDRN C#CCCCNC(=O)NC1CC1 231409597 630204987 /nfs/dbraw/zinc/20/49/87/630204987.db2.gz NIJLAEBSPIRRBR-UHFFFAOYSA-N 0 0 166.224 0.861 20 30 ACEDRN CC#CC(=O)N1CCC(C)(O)CC1 232586611 630205496 /nfs/dbraw/zinc/20/54/96/630205496.db2.gz MKHVGLLYMDWHJR-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN CC#CC(=O)NCC(C)(C)CO 232610220 630206941 /nfs/dbraw/zinc/20/69/41/630206941.db2.gz KOOTZYLZGUYTFQ-UHFFFAOYSA-N 0 0 169.224 0.144 20 30 ACEDRN C#CCCCOC(=O)[C@@H]1COCCO1 727040993 630207558 /nfs/dbraw/zinc/20/75/58/630207558.db2.gz QFBSRAWMRDTTJW-VIFPVBQESA-N 0 0 198.218 0.358 20 30 ACEDRN C#CCCCOC(=O)c1cnn(C)c1 727040561 630207713 /nfs/dbraw/zinc/20/77/13/630207713.db2.gz KAVLSIDVKQQODH-UHFFFAOYSA-N 0 0 192.218 0.990 20 30 ACEDRN C#CCCCOC(=O)[C@H]1COCCO1 727040992 630207724 /nfs/dbraw/zinc/20/77/24/630207724.db2.gz QFBSRAWMRDTTJW-SECBINFHSA-N 0 0 198.218 0.358 20 30 ACEDRN C#CCOC(=O)c1ccc(C)[nH]c1=O 727039739 630207769 /nfs/dbraw/zinc/20/77/69/630207769.db2.gz YMOKTWRBVPYLTG-UHFFFAOYSA-N 0 0 191.186 0.886 20 30 ACEDRN CCCCCCCn1nnn(C)c1=O 882230390 630210329 /nfs/dbraw/zinc/21/03/29/630210329.db2.gz RCDPFVUAOYHZOI-UHFFFAOYSA-N 0 0 198.270 0.947 20 30 ACEDRN C[C@@H](C#N)CNN=Cc1cn(C)cn1 794523194 630211196 /nfs/dbraw/zinc/21/11/96/630211196.db2.gz KOTRTRMXONQSHB-QMMMGPOBSA-N 0 0 191.238 0.503 20 30 ACEDRN C[C@@H](C#N)C(=O)N[C@@H]1CC12CC2 335083203 630211245 /nfs/dbraw/zinc/21/12/45/630211245.db2.gz HDMVYYZSMXEPGS-NKWVEPMBSA-N 0 0 164.208 0.815 20 30 ACEDRN C[C@H](C#N)CNN=Cc1cn(C)cn1 794523193 630211248 /nfs/dbraw/zinc/21/12/48/630211248.db2.gz KOTRTRMXONQSHB-MRVPVSSYSA-N 0 0 191.238 0.503 20 30 ACEDRN C#CC1(O)CC(OCC)C1 233730058 630211856 /nfs/dbraw/zinc/21/18/56/630211856.db2.gz CIBWQCNRZNEVQH-UHFFFAOYSA-N 0 0 140.182 0.550 20 30 ACEDRN C[C@H](C#N)C(=O)N[C@H]1CC12CC2 335083205 630212258 /nfs/dbraw/zinc/21/22/58/630212258.db2.gz HDMVYYZSMXEPGS-RQJHMYQMSA-N 0 0 164.208 0.815 20 30 ACEDRN CN1C(=O)COc2ccc(C#N)cc21 82588163 524031982 /nfs/dbraw/zinc/03/19/82/524031982.db2.gz ZIWFZLIQUNGFOQ-UHFFFAOYSA-N 0 0 188.186 0.913 20 30 ACEDRN C1COC[C@@H](NN=C2CCOC2)C1 308273920 630214609 /nfs/dbraw/zinc/21/46/09/630214609.db2.gz UOMGDXKWRQZCRJ-QMMMGPOBSA-N 0 0 184.239 0.531 20 30 ACEDRN CC(C)n1ccc(C=NO)nc1=O 308252832 630214661 /nfs/dbraw/zinc/21/46/61/630214661.db2.gz ITFQBYALNSHWNQ-UHFFFAOYSA-N 0 0 181.195 0.632 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cccc(F)n1 166659079 630217676 /nfs/dbraw/zinc/21/76/76/630217676.db2.gz ZMZYFGPVSSSYEZ-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(F)nc1 166659533 630217716 /nfs/dbraw/zinc/21/77/16/630217716.db2.gz PETQSZXEXIDGIO-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C#CCSCC(=O)N1CCC1 895522919 630219291 /nfs/dbraw/zinc/21/92/91/630219291.db2.gz WIKKWFLERHJANP-UHFFFAOYSA-N 0 0 169.249 0.585 20 30 ACEDRN Cn1ncnc1N1CCC[C@@H](C#N)C1 895648600 630220364 /nfs/dbraw/zinc/22/03/64/630220364.db2.gz PVTGOZYJANMBSD-QMMMGPOBSA-N 0 0 191.238 0.555 20 30 ACEDRN Cn1ncnc1N1CCC[C@H](C#N)C1 895648594 630220532 /nfs/dbraw/zinc/22/05/32/630220532.db2.gz PVTGOZYJANMBSD-MRVPVSSYSA-N 0 0 191.238 0.555 20 30 ACEDRN C=CCCNC(=O)N1CCOCCN1 895692887 630221250 /nfs/dbraw/zinc/22/12/50/630221250.db2.gz WRILWIBCABMCKQ-UHFFFAOYSA-N 0 0 199.254 0.109 20 30 ACEDRN C=CCCNC(=O)N1CC[C@H]1CO 895691097 630221761 /nfs/dbraw/zinc/22/17/61/630221761.db2.gz CRJSEHLLXMQRSW-QMMMGPOBSA-N 0 0 184.239 0.339 20 30 ACEDRN C#CCCOC(=O)[C@H]1C[C@H]1C(=O)OC 727630883 630221912 /nfs/dbraw/zinc/22/19/12/630221912.db2.gz OEBVTQGABIOXTG-SFYZADRCSA-N 0 0 196.202 0.362 20 30 ACEDRN C#CCSCC(=O)Nc1nc[nH]n1 895665712 630222753 /nfs/dbraw/zinc/22/27/53/630222753.db2.gz OVZLPTHSNZZRSJ-UHFFFAOYSA-N 0 0 196.235 0.110 20 30 ACEDRN C=C[C@@H](CC)CC(=O)OCC(N)=O 909528513 630223149 /nfs/dbraw/zinc/22/31/49/630223149.db2.gz BYZJXMHDWMJKMW-ZETCQYMHSA-N 0 0 185.223 0.617 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H](C)C(C)(C)O 895679936 630223401 /nfs/dbraw/zinc/22/34/01/630223401.db2.gz STPJNFSZOPFXTH-YUMQZZPRSA-N 0 0 198.266 0.467 20 30 ACEDRN C=C[C@H](CC)CC(=O)OCC(N)=O 909528512 630224264 /nfs/dbraw/zinc/22/42/64/630224264.db2.gz BYZJXMHDWMJKMW-SSDOTTSWSA-N 0 0 185.223 0.617 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C)C(C)(C)O 895679935 630224675 /nfs/dbraw/zinc/22/46/75/630224675.db2.gz STPJNFSZOPFXTH-SFYZADRCSA-N 0 0 198.266 0.467 20 30 ACEDRN C=CCCNC(=O)N1CC[C@@H]1CO 895691095 630224770 /nfs/dbraw/zinc/22/47/70/630224770.db2.gz CRJSEHLLXMQRSW-MRVPVSSYSA-N 0 0 184.239 0.339 20 30 ACEDRN C#CCSCC(=O)Nc1cn[nH]c1 895667638 630224856 /nfs/dbraw/zinc/22/48/56/630224856.db2.gz CSKPQFIUWCEVHP-UHFFFAOYSA-N 0 0 195.247 0.715 20 30 ACEDRN C=C[C@@](C)(O)Cc1nc(C)no1 895956455 630226954 /nfs/dbraw/zinc/22/69/54/630226954.db2.gz MWFRXVRWPRSYBV-MRVPVSSYSA-N 0 0 168.196 0.858 20 30 ACEDRN N#Cc1cccc(N2CCOCN2)n1 895921091 630227035 /nfs/dbraw/zinc/22/70/35/630227035.db2.gz AFQKCXKULRCQKU-UHFFFAOYSA-N 0 0 190.206 0.252 20 30 ACEDRN N#Cc1cnccc1N1CCOCN1 895921844 630227628 /nfs/dbraw/zinc/22/76/28/630227628.db2.gz GMOHGOGCJISKPX-UHFFFAOYSA-N 0 0 190.206 0.252 20 30 ACEDRN N#Cc1cccnc1N1CCOCN1 895924302 630227676 /nfs/dbraw/zinc/22/76/76/630227676.db2.gz NICMWXILFWPLQD-UHFFFAOYSA-N 0 0 190.206 0.252 20 30 ACEDRN C=C[C@@](C)(O)Cc1nc(COC)no1 895966280 630227684 /nfs/dbraw/zinc/22/76/84/630227684.db2.gz MTQVULKYBAFIFI-SECBINFHSA-N 0 0 198.222 0.696 20 30 ACEDRN N#Cc1ccc(N2CCOCN2)nc1 895922473 630227756 /nfs/dbraw/zinc/22/77/56/630227756.db2.gz GWYRZTSMGFHSTH-UHFFFAOYSA-N 0 0 190.206 0.252 20 30 ACEDRN C=C[C@](C)(O)Cc1nc(C)no1 895956456 630227905 /nfs/dbraw/zinc/22/79/05/630227905.db2.gz MWFRXVRWPRSYBV-QMMMGPOBSA-N 0 0 168.196 0.858 20 30 ACEDRN C=C[C@](C)(O)Cc1nc(COC)no1 895966282 630230609 /nfs/dbraw/zinc/23/06/09/630230609.db2.gz MTQVULKYBAFIFI-VIFPVBQESA-N 0 0 198.222 0.696 20 30 ACEDRN C#CCSCC(=O)N[C@@H](C)CC#N 895981976 630232211 /nfs/dbraw/zinc/23/22/11/630232211.db2.gz FLCYWXAPYOUKGM-QMMMGPOBSA-N 0 0 196.275 0.771 20 30 ACEDRN C#CCSCC(=O)N[C@H](C)CC#N 895981975 630232329 /nfs/dbraw/zinc/23/23/29/630232329.db2.gz FLCYWXAPYOUKGM-MRVPVSSYSA-N 0 0 196.275 0.771 20 30 ACEDRN C#CCN(CC)C(=O)NC 108907873 630232503 /nfs/dbraw/zinc/23/25/03/630232503.db2.gz YUKADBBEILTBSM-UHFFFAOYSA-N 0 0 140.186 0.281 20 30 ACEDRN C#CCN(CC)C(=O)NCC 108907883 630232542 /nfs/dbraw/zinc/23/25/42/630232542.db2.gz LUGDDMXXMWVYAA-UHFFFAOYSA-N 0 0 154.213 0.671 20 30 ACEDRN C#CCN(C(=O)[C@@H](C)O)C(C)C 928626268 630233958 /nfs/dbraw/zinc/23/39/58/630233958.db2.gz XIEFQWQBCJZAJY-MRVPVSSYSA-N 0 0 169.224 0.237 20 30 ACEDRN C#CCN(C(=O)[C@H](O)C(C)C)C(C)C 928624536 630234239 /nfs/dbraw/zinc/23/42/39/630234239.db2.gz ITLUWKBVATYPHY-SNVBAGLBSA-N 0 0 197.278 0.874 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc[nH]c1=O 167028105 630234419 /nfs/dbraw/zinc/23/44/19/630234419.db2.gz CDKKNVJOUMHYOB-SSDOTTSWSA-N 0 0 190.202 0.539 20 30 ACEDRN C=CCN1CCN(C(=O)OC)CC1 20465775 630234451 /nfs/dbraw/zinc/23/44/51/630234451.db2.gz ZADDVZOJQOJSFJ-UHFFFAOYSA-N 0 0 184.239 0.556 20 30 ACEDRN C#CCN(C(=O)[C@H](O)C1CC1)C(C)C 928625372 630234504 /nfs/dbraw/zinc/23/45/04/630234504.db2.gz VZMAJWQGPIMRJB-SNVBAGLBSA-N 0 0 195.262 0.628 20 30 ACEDRN C#CCN(C(=O)[C@H](C)O)C(C)C 928626269 630234909 /nfs/dbraw/zinc/23/49/09/630234909.db2.gz XIEFQWQBCJZAJY-QMMMGPOBSA-N 0 0 169.224 0.237 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)C=C)C(C)C 928625576 630234922 /nfs/dbraw/zinc/23/49/22/630234922.db2.gz VAUMFBZNHUAHGD-VIFPVBQESA-N 0 0 181.235 0.404 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)C1CC1)C(C)C 928625370 630234956 /nfs/dbraw/zinc/23/49/56/630234956.db2.gz VZMAJWQGPIMRJB-JTQLQIEISA-N 0 0 195.262 0.628 20 30 ACEDRN C#CCN(C(=O)[C@H](O)C=C)C(C)C 928625575 630235247 /nfs/dbraw/zinc/23/52/47/630235247.db2.gz VAUMFBZNHUAHGD-SECBINFHSA-N 0 0 181.235 0.404 20 30 ACEDRN C#CCN(C(=O)c1ncc[nH]1)C(C)C 928624852 630235600 /nfs/dbraw/zinc/23/56/00/630235600.db2.gz JAIKGVYUNHZPFC-UHFFFAOYSA-N 0 0 191.234 0.894 20 30 ACEDRN C#CCN(CC)C(=O)N(C)C 108916701 630236389 /nfs/dbraw/zinc/23/63/89/630236389.db2.gz FHZYTBVTCHMBTH-UHFFFAOYSA-N 0 0 154.213 0.623 20 30 ACEDRN CN(C(=O)NCCC#N)C1CC(O)C1 336521739 630236868 /nfs/dbraw/zinc/23/68/68/630236868.db2.gz HUMBVDMPIHMSGL-UHFFFAOYSA-N 0 0 197.238 0.065 20 30 ACEDRN N#C[C@]1(F)CCN(CCCCO)C1 379369545 630238566 /nfs/dbraw/zinc/23/85/66/630238566.db2.gz DSEGMOXOGRWDJD-SECBINFHSA-N 0 0 186.230 0.696 20 30 ACEDRN N#Cc1cccnc1N1CC[C@H]1CO 897120711 630240368 /nfs/dbraw/zinc/24/03/68/630240368.db2.gz XKVSSBODCYODHF-VIFPVBQESA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1cccc(N2CC[C@@H]2CO)n1 897119506 630240380 /nfs/dbraw/zinc/24/03/80/630240380.db2.gz BDHYJEBWPIEBLR-SECBINFHSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1ccc(N2CC[C@H]2CO)nc1 897118366 630240456 /nfs/dbraw/zinc/24/04/56/630240456.db2.gz JLTOLUCMMLBHKW-VIFPVBQESA-N 0 0 189.218 0.524 20 30 ACEDRN C#CCOC(=O)[C@H]1CCSC1 306450738 630246132 /nfs/dbraw/zinc/24/61/32/630246132.db2.gz ZNXOJBWTBCKBFW-ZETCQYMHSA-N 0 0 170.233 0.916 20 30 ACEDRN N#Cc1ccc(N2CC[C@@H]2CO)nc1 897118365 630240929 /nfs/dbraw/zinc/24/09/29/630240929.db2.gz JLTOLUCMMLBHKW-SECBINFHSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1cccnc1N1CC[C@@H]1CO 897120710 630240940 /nfs/dbraw/zinc/24/09/40/630240940.db2.gz XKVSSBODCYODHF-SECBINFHSA-N 0 0 189.218 0.524 20 30 ACEDRN N#Cc1cccc(N2CC[C@H]2CO)n1 897119507 630240960 /nfs/dbraw/zinc/24/09/60/630240960.db2.gz BDHYJEBWPIEBLR-VIFPVBQESA-N 0 0 189.218 0.524 20 30 ACEDRN C#CCOC(=O)c1cc[n+]([O-])cc1 306193973 630242211 /nfs/dbraw/zinc/24/22/11/630242211.db2.gz UBMNVILKCWHASI-UHFFFAOYSA-N 0 0 177.159 0.110 20 30 ACEDRN C#CC(=O)Nc1nncn1C1CC1 306183079 630242274 /nfs/dbraw/zinc/24/22/74/630242274.db2.gz YMFSBNKWDQKVEY-UHFFFAOYSA-N 0 0 176.179 0.185 20 30 ACEDRN C#CCOC(=O)c1cn(C)cn1 306166121 630242401 /nfs/dbraw/zinc/24/24/01/630242401.db2.gz PIQOSKUODYUZOJ-UHFFFAOYSA-N 0 0 164.164 0.210 20 30 ACEDRN C#CCONC(=O)c1cnc(C)s1 306196990 630242755 /nfs/dbraw/zinc/24/27/55/630242755.db2.gz MAYSZELGEDKHQT-UHFFFAOYSA-N 0 0 196.231 0.746 20 30 ACEDRN C=C(C)CNC(=O)N[C@@H]1COC(=O)C1 923749368 630242789 /nfs/dbraw/zinc/24/27/89/630242789.db2.gz POSLMNAUQOLUGZ-ZETCQYMHSA-N 0 0 198.222 0.177 20 30 ACEDRN C=CCN(C)CC1OCCO1 306290976 630242970 /nfs/dbraw/zinc/24/29/70/630242970.db2.gz RMIVJZSTYYOCQP-UHFFFAOYSA-N 0 0 157.213 0.477 20 30 ACEDRN C#CCN(C)C(=O)Nc1cnns1 306148004 630243102 /nfs/dbraw/zinc/24/31/02/630243102.db2.gz ATFQHUMXLOCWAM-UHFFFAOYSA-N 0 0 196.235 0.635 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)C(C)(C)C 306169717 630243323 /nfs/dbraw/zinc/24/33/23/630243323.db2.gz WQXJRNHWQQMOTD-QMMMGPOBSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)Nc1ccn(C)n1 306255852 630243345 /nfs/dbraw/zinc/24/33/45/630243345.db2.gz VGCFSWQLVNGCNJ-UHFFFAOYSA-N 0 0 163.180 0.382 20 30 ACEDRN C#CCONC(=O)[C@@H]1CC12CCC2 306181182 630243682 /nfs/dbraw/zinc/24/36/82/630243682.db2.gz SYQMDIJWISNWQC-QMMMGPOBSA-N 0 0 179.219 0.858 20 30 ACEDRN C#CC(=O)Nc1cc(CC)nn1C 306154549 630243825 /nfs/dbraw/zinc/24/38/25/630243825.db2.gz JOLSJAWFWDPJRE-UHFFFAOYSA-N 0 0 177.207 0.554 20 30 ACEDRN C#CCCn1nccc1[N+](=O)[O-] 306171635 630244019 /nfs/dbraw/zinc/24/40/19/630244019.db2.gz ZYGBFVHRMQNTQR-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN C=C(Cl)Cn1cnc([N+](=O)[O-])n1 306163020 630244073 /nfs/dbraw/zinc/24/40/73/630244073.db2.gz UFNGQNKIICTENM-UHFFFAOYSA-N 0 0 188.574 0.939 20 30 ACEDRN C#CCONC(=O)[C@H]1CC12CCC2 306181181 630244092 /nfs/dbraw/zinc/24/40/92/630244092.db2.gz SYQMDIJWISNWQC-MRVPVSSYSA-N 0 0 179.219 0.858 20 30 ACEDRN C#CCONC(=O)c1ccc(C)o1 306179472 630244308 /nfs/dbraw/zinc/24/43/08/630244308.db2.gz IGDYEEQPZKJGMU-UHFFFAOYSA-N 0 0 179.175 0.883 20 30 ACEDRN C#CCOC(=O)c1ccn(C)c1 306194149 630244354 /nfs/dbraw/zinc/24/43/54/630244354.db2.gz LXWZRQCTKHKCJG-UHFFFAOYSA-N 0 0 163.176 0.815 20 30 ACEDRN C#C[C@@H](C)NC(=O)NCCC#CC 306151899 630244385 /nfs/dbraw/zinc/24/43/85/630244385.db2.gz HVNUXYCWKULTGQ-SECBINFHSA-N 0 0 178.235 0.721 20 30 ACEDRN C#CCN1CC[S@](=O)CC1(C)C 306162354 630244418 /nfs/dbraw/zinc/24/44/18/630244418.db2.gz NNFGMIFZTSTRHP-LBPRGKRZSA-N 0 0 185.292 0.463 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1ccnn1C 306284690 630245961 /nfs/dbraw/zinc/24/59/61/630245961.db2.gz JPCYMXVKJXMIQT-SECBINFHSA-N 0 0 177.251 0.874 20 30 ACEDRN C#CCNC(=S)NCC1(C)CC1 306303648 630246025 /nfs/dbraw/zinc/24/60/25/630246025.db2.gz BGCPKUDHJOJREU-UHFFFAOYSA-N 0 0 182.292 0.884 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(O)C1CC1 306358617 630246151 /nfs/dbraw/zinc/24/61/51/630246151.db2.gz KLZVIJDFENZBAM-XCBNKYQSSA-N 0 0 181.235 0.285 20 30 ACEDRN C#CCONC(=O)c1ccoc1C 306399374 630246462 /nfs/dbraw/zinc/24/64/62/630246462.db2.gz LBBKXEUSTUIKPQ-UHFFFAOYSA-N 0 0 179.175 0.883 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1n[nH]cc1C 306411077 630246523 /nfs/dbraw/zinc/24/65/23/630246523.db2.gz UYRSPTCNFIVAQJ-MRVPVSSYSA-N 0 0 191.234 0.860 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1ccon1 306320431 630246578 /nfs/dbraw/zinc/24/65/78/630246578.db2.gz JWSHJVGBTOKAEM-SSDOTTSWSA-N 0 0 178.191 0.768 20 30 ACEDRN C#CCNC(=O)[C@H]1C[C@H]1C1CC1 306369143 630246657 /nfs/dbraw/zinc/24/66/57/630246657.db2.gz HZBRZPQXFKGCKU-IUCAKERBSA-N 0 0 163.220 0.782 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@@H]1C1CC1 306369144 630246675 /nfs/dbraw/zinc/24/66/75/630246675.db2.gz HZBRZPQXFKGCKU-RKDXNWHRSA-N 0 0 163.220 0.782 20 30 ACEDRN C#C[C@@H](C)Nc1ncnc2n[nH]cc12 306265471 630246709 /nfs/dbraw/zinc/24/67/09/630246709.db2.gz PAXAOIQXYILENS-ZCFIWIBFSA-N 0 0 187.206 0.787 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(O)C1CC1 306358615 630246768 /nfs/dbraw/zinc/24/67/68/630246768.db2.gz KLZVIJDFENZBAM-OIBJUYFYSA-N 0 0 181.235 0.285 20 30 ACEDRN C#CCOC(=O)C1=COCC1 306443459 630246808 /nfs/dbraw/zinc/24/68/08/630246808.db2.gz MYJWSPDNIGGDSK-UHFFFAOYSA-N 0 0 152.149 0.467 20 30 ACEDRN C#CCONC(=O)c1ccncc1F 306337728 630246849 /nfs/dbraw/zinc/24/68/49/630246849.db2.gz WYAFMHBPDAMNAE-UHFFFAOYSA-N 0 0 194.165 0.515 20 30 ACEDRN C#C[C@H](C)N(C)Cc1ccnn1C 306284692 630246888 /nfs/dbraw/zinc/24/68/88/630246888.db2.gz JPCYMXVKJXMIQT-VIFPVBQESA-N 0 0 177.251 0.874 20 30 ACEDRN C#C[C@H](C)N(C)c1nnc(C)o1 307750847 630247749 /nfs/dbraw/zinc/24/77/49/630247749.db2.gz LJICMOVBKHBQEV-LURJTMIESA-N 0 0 165.196 0.836 20 30 ACEDRN C#C[C@@H](C)N(C)S(=O)(=O)CC 307720086 630247862 /nfs/dbraw/zinc/24/78/62/630247862.db2.gz OBUXGGGHCTZKLW-SSDOTTSWSA-N 0 0 175.253 0.290 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@@H](C)C=C 307701383 630248376 /nfs/dbraw/zinc/24/83/76/630248376.db2.gz RSEQQPOKSOVZAS-SFYZADRCSA-N 0 0 166.224 0.882 20 30 ACEDRN C#CC[NH2+][C@@H](C#C)[C@@H]1CCCO1 307709703 630248611 /nfs/dbraw/zinc/24/86/11/630248611.db2.gz NFMSPTIHEBSGCQ-UWVGGRQHSA-N 0 0 163.220 0.390 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)C#CC 307576208 630248839 /nfs/dbraw/zinc/24/88/39/630248839.db2.gz JYQABQPGQNPGDV-MRVPVSSYSA-N 0 0 149.193 0.490 20 30 ACEDRN C#CCNC(=O)NCCSC 307705967 630249208 /nfs/dbraw/zinc/24/92/08/630249208.db2.gz WSWKKEPSPKKLMR-UHFFFAOYSA-N 0 0 172.253 0.282 20 30 ACEDRN C=CCNC(=O)[C@H](C)OC(=O)C(C)C 728854821 630249212 /nfs/dbraw/zinc/24/92/12/630249212.db2.gz AZTOKORAJHRHJS-QMMMGPOBSA-N 0 0 199.250 0.876 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)COC 307759352 630249284 /nfs/dbraw/zinc/24/92/84/630249284.db2.gz RJHUAHJEZHRWPA-ZETCQYMHSA-N 0 0 155.197 0.113 20 30 ACEDRN C=C(C)CONC(=O)NCC 307705491 630249291 /nfs/dbraw/zinc/24/92/91/630249291.db2.gz VSKRXUKDYYVWMU-UHFFFAOYSA-N 0 0 158.201 0.813 20 30 ACEDRN C=CC[N@@H+]1CCC2(C1)OCCO2 307744011 630249367 /nfs/dbraw/zinc/24/93/67/630249367.db2.gz NSGPEMPPRUHERJ-UHFFFAOYSA-N 0 0 169.224 0.621 20 30 ACEDRN C#CC[N@@H+](C)C1(COC)CC1 307757186 630249524 /nfs/dbraw/zinc/24/95/24/630249524.db2.gz KESSDXQYTLDIMW-UHFFFAOYSA-N 0 0 153.225 0.730 20 30 ACEDRN C#CCSCC(=O)NCCC#CC 897335749 630249570 /nfs/dbraw/zinc/24/95/70/630249570.db2.gz DBXPRONTWLNTCL-UHFFFAOYSA-N 0 0 195.287 0.882 20 30 ACEDRN C=CCOCC(C)(C)O 115455415 630249637 /nfs/dbraw/zinc/24/96/37/630249637.db2.gz HKMLCXIWBTYGBW-UHFFFAOYSA-N 0 0 130.187 0.960 20 30 ACEDRN C#CC(=O)N[C@@H](C)CCSC 307701296 630249925 /nfs/dbraw/zinc/24/99/25/630249925.db2.gz NFIFMMAXPOCKIE-ZETCQYMHSA-N 0 0 171.265 0.877 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)c1c[nH]cn1 307668880 630249933 /nfs/dbraw/zinc/24/99/33/630249933.db2.gz RICQZLLCFJHJAR-SSDOTTSWSA-N 0 0 177.207 0.503 20 30 ACEDRN C#CCCCN1C(=O)[C@@H](C)NC1=S 307717764 630249958 /nfs/dbraw/zinc/24/99/58/630249958.db2.gz KDHHFXFGUNIIQK-SSDOTTSWSA-N 0 0 196.275 0.505 20 30 ACEDRN C#CC(=O)N1CCC[C@@H](COC)C1 307706570 630249983 /nfs/dbraw/zinc/24/99/83/630249983.db2.gz ZXZPRDOQQHTKSA-SECBINFHSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CCNC(=O)c1cccc(O)c1O 163265998 630250072 /nfs/dbraw/zinc/25/00/72/630250072.db2.gz HMWJSILIGULGNV-UHFFFAOYSA-N 0 0 191.186 0.461 20 30 ACEDRN C=C(Cl)CN1CCS(=O)CC1 307712587 630250082 /nfs/dbraw/zinc/25/00/82/630250082.db2.gz XJKDTEPPQXAGCC-UHFFFAOYSA-N 0 0 193.699 0.803 20 30 ACEDRN C#CCOC(=O)c1ccnnc1C 307710818 630250300 /nfs/dbraw/zinc/25/03/00/630250300.db2.gz RDKFAQFSHPTDPW-UHFFFAOYSA-N 0 0 176.175 0.575 20 30 ACEDRN C#CC(=O)Nc1ccncc1C 307712802 630252085 /nfs/dbraw/zinc/25/20/85/630252085.db2.gz YGFCFMOUVAKKSZ-UHFFFAOYSA-N 0 0 160.176 0.962 20 30 ACEDRN C=C(C)CONC(=O)N(C)C 307706699 630253022 /nfs/dbraw/zinc/25/30/22/630253022.db2.gz XXBNMQYKYPEPET-UHFFFAOYSA-N 0 0 158.201 0.765 20 30 ACEDRN C#C[C@H](CC)NC(=O)C1(O)CCC1 307746845 630253043 /nfs/dbraw/zinc/25/30/43/630253043.db2.gz WTHDYUYEJXFNAW-MRVPVSSYSA-N 0 0 181.235 0.429 20 30 ACEDRN C#CCNC(=O)C(=O)C(C)(C)C 307718501 630253287 /nfs/dbraw/zinc/25/32/87/630253287.db2.gz LJSIXPFYBGYGQH-UHFFFAOYSA-N 0 0 167.208 0.351 20 30 ACEDRN C#CCNC(=O)CC1CCOCC1 307520186 630253530 /nfs/dbraw/zinc/25/35/30/630253530.db2.gz PYXNKONZDMHGOV-UHFFFAOYSA-N 0 0 181.235 0.553 20 30 ACEDRN C=CCNC(=O)[C@@H](C)OC(=O)C(C)C 728854820 630253582 /nfs/dbraw/zinc/25/35/82/630253582.db2.gz AZTOKORAJHRHJS-MRVPVSSYSA-N 0 0 199.250 0.876 20 30 ACEDRN C#CC(=O)N(C)c1cnn(C)c1 307432947 630253791 /nfs/dbraw/zinc/25/37/91/630253791.db2.gz JAFQISWBBRZLTA-UHFFFAOYSA-N 0 0 163.180 0.016 20 30 ACEDRN C[C@@H](O)CN(CCC#N)CCC#N 143866830 630254727 /nfs/dbraw/zinc/25/47/27/630254727.db2.gz LZBQXOXIXBRYHD-SECBINFHSA-N 0 0 181.239 0.497 20 30 ACEDRN C#Cc1ccc(C(=O)NCC=C)nc1 728855151 630254767 /nfs/dbraw/zinc/25/47/67/630254767.db2.gz LHWREQRBZMVCFQ-UHFFFAOYSA-N 0 0 186.214 0.979 20 30 ACEDRN C#Cc1ccc(C(=O)NC2CC2)cn1 728855056 630254774 /nfs/dbraw/zinc/25/47/74/630254774.db2.gz ISVOMOIFTPCETE-UHFFFAOYSA-N 0 0 186.214 0.955 20 30 ACEDRN CCCN1CC(=O)N(CCC#N)C1=O 349033221 630259770 /nfs/dbraw/zinc/25/97/70/630259770.db2.gz MFGVFTGHJHYAER-UHFFFAOYSA-N 0 0 195.222 0.574 20 30 ACEDRN CCC(=O)N1CC[C@H](NCC#N)[C@H]1C 985834181 630260984 /nfs/dbraw/zinc/26/09/84/630260984.db2.gz AWEVISIWBZEGOA-BDAKNGLRSA-N 0 0 195.266 0.499 20 30 ACEDRN C#CC(=O)NCc1nc2ccccc2[nH]1 54347656 630260258 /nfs/dbraw/zinc/26/02/58/630260258.db2.gz LBRXBOQIYUHOQX-UHFFFAOYSA-N 0 0 199.213 0.812 20 30 ACEDRN CC(=O)N1CC[C@H](NCC#N)[C@H]1C 985830639 630260411 /nfs/dbraw/zinc/26/04/11/630260411.db2.gz CAPXBLFRXRCBFF-APPZFPTMSA-N 0 0 181.239 0.109 20 30 ACEDRN CCC(=O)N1CC[C@H](NCC#N)[C@@H]1C 985834186 630260732 /nfs/dbraw/zinc/26/07/32/630260732.db2.gz AWEVISIWBZEGOA-IUCAKERBSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1CC[C@@H](NCC#N)[C@@H]1C 985830655 630260674 /nfs/dbraw/zinc/26/06/74/630260674.db2.gz CAPXBLFRXRCBFF-IONNQARKSA-N 0 0 181.239 0.109 20 30 ACEDRN COCCOC(=O)CSCC#N 82692380 630260960 /nfs/dbraw/zinc/26/09/60/630260960.db2.gz NYICIKOPHNLSEG-UHFFFAOYSA-N 0 0 189.236 0.433 20 30 ACEDRN CC(=O)N1CC[C@@H](NCC#N)[C@H]1C 985830656 630261059 /nfs/dbraw/zinc/26/10/59/630261059.db2.gz CAPXBLFRXRCBFF-VXNVDRBHSA-N 0 0 181.239 0.109 20 30 ACEDRN CCC(=O)N1CC[C@@H](NCC#N)[C@@H]1C 985834185 630261145 /nfs/dbraw/zinc/26/11/45/630261145.db2.gz AWEVISIWBZEGOA-DTWKUNHWSA-N 0 0 195.266 0.499 20 30 ACEDRN CCC(=O)N1CC[C@@H](NCC#N)[C@H]1C 985834188 630261403 /nfs/dbraw/zinc/26/14/03/630261403.db2.gz AWEVISIWBZEGOA-RKDXNWHRSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N1CC[C@H](NCC#N)[C@@H]1C 985830651 630261524 /nfs/dbraw/zinc/26/15/24/630261524.db2.gz CAPXBLFRXRCBFF-CBAPKCEASA-N 0 0 181.239 0.109 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1COC[C@H]1C 928915576 630273050 /nfs/dbraw/zinc/27/30/50/630273050.db2.gz DENMHFOMANXTFZ-WEDXCCLWSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@H]1COC[C@@H]1C 928915575 630273160 /nfs/dbraw/zinc/27/31/60/630273160.db2.gz DENMHFOMANXTFZ-NRPADANISA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1COC[C@@H]1C 928915579 630273323 /nfs/dbraw/zinc/27/33/23/630273323.db2.gz DENMHFOMANXTFZ-XKSSXDPKSA-N 0 0 199.250 0.075 20 30 ACEDRN C=C[C@](C)(O)C(=O)N[C@@H]1COC[C@H]1C 928915574 630273349 /nfs/dbraw/zinc/27/33/49/630273349.db2.gz DENMHFOMANXTFZ-MRTMQBJTSA-N 0 0 199.250 0.075 20 30 ACEDRN C#Cc1ccc(C(=O)OCC#N)nc1 729007517 630286506 /nfs/dbraw/zinc/28/65/06/630286506.db2.gz YDJSVEHQMUPIJT-UHFFFAOYSA-N 0 0 186.170 0.743 20 30 ACEDRN C#CCOC(=O)c1ccc(C#C)cn1 729008932 630286556 /nfs/dbraw/zinc/28/65/56/630286556.db2.gz KWSUHBYDUMEPQM-UHFFFAOYSA-N 0 0 185.182 0.853 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1C[C@H]2C[C@H]2C1 862559837 630288864 /nfs/dbraw/zinc/28/88/64/630288864.db2.gz YOGWOXOUWMCOQK-BBBLOLIVSA-N 0 0 193.246 0.503 20 30 ACEDRN C#CCCNC(=O)CCCCO 86087082 630288888 /nfs/dbraw/zinc/28/88/88/630288888.db2.gz SGIITDNCYBSZRJ-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1C[C@H]2C[C@H]2C1 862559838 630289172 /nfs/dbraw/zinc/28/91/72/630289172.db2.gz YOGWOXOUWMCOQK-LPEHRKFASA-N 0 0 193.246 0.503 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N[C@@H](CC)CO 753242642 630347759 /nfs/dbraw/zinc/34/77/59/630347759.db2.gz GGRYUIQBEXXARE-IUCAKERBSA-N 0 0 198.266 0.468 20 30 ACEDRN N#Cc1ccc([C@H]([NH3+])C(=O)[O-])nc1 104660422 630347807 /nfs/dbraw/zinc/34/78/07/630347807.db2.gz UIHDSEGKCISMCH-ZETCQYMHSA-N 0 0 177.163 0.038 20 30 ACEDRN Cn1cncc1C=NNCC(C)(C)O 863138799 630347828 /nfs/dbraw/zinc/34/78/28/630347828.db2.gz VDFOGIVRUCREHW-UHFFFAOYSA-N 0 0 196.254 0.115 20 30 ACEDRN C#C[C@H](CC)NC(=O)N(C)CCOC 753242243 630347992 /nfs/dbraw/zinc/34/79/92/630347992.db2.gz AGAFVJMJLPJPCH-SECBINFHSA-N 0 0 198.266 0.686 20 30 ACEDRN C#C[C@H](CC)NC(=O)N[C@@H](CC)CO 753242641 630348031 /nfs/dbraw/zinc/34/80/31/630348031.db2.gz GGRYUIQBEXXARE-BDAKNGLRSA-N 0 0 198.266 0.468 20 30 ACEDRN C[C@H]1OCCC1=NNCC(C)(C)O 863137877 630348035 /nfs/dbraw/zinc/34/80/35/630348035.db2.gz OZKZPLCWTVHKDD-SSDOTTSWSA-N 0 0 186.255 0.512 20 30 ACEDRN C#CCOCCNC(=O)C1=COCC1 753229410 630348320 /nfs/dbraw/zinc/34/83/20/630348320.db2.gz WOFNAMPFMGOZRK-UHFFFAOYSA-N 0 0 195.218 0.057 20 30 ACEDRN C[C@@H]1OCCC1=NNCC(C)(C)O 863137878 630348334 /nfs/dbraw/zinc/34/83/34/630348334.db2.gz OZKZPLCWTVHKDD-ZETCQYMHSA-N 0 0 186.255 0.512 20 30 ACEDRN C#C[C@@H](CC)NC(=O)N(C)CCOC 753242245 630348649 /nfs/dbraw/zinc/34/86/49/630348649.db2.gz AGAFVJMJLPJPCH-VIFPVBQESA-N 0 0 198.266 0.686 20 30 ACEDRN Cn1cncc1C=NN1CCOC1=O 863163056 630348700 /nfs/dbraw/zinc/34/87/00/630348700.db2.gz MQPXSBMKAIBKGV-UHFFFAOYSA-N 0 0 194.194 0.206 20 30 ACEDRN Cc1[nH]cnc1C=NN1CCOC1=O 863162931 630348758 /nfs/dbraw/zinc/34/87/58/630348758.db2.gz GTMMWCHLWYIVAJ-UHFFFAOYSA-N 0 0 194.194 0.504 20 30 ACEDRN C=C(CO)C(=O)NN1CCCCC1 79717704 630385037 /nfs/dbraw/zinc/38/50/37/630385037.db2.gz DZCWPDGISWYTRP-UHFFFAOYSA-N 0 0 184.239 0.052 20 30 ACEDRN C=CCOCC(=O)OCc1ccno1 729766043 630386437 /nfs/dbraw/zinc/38/64/37/630386437.db2.gz XUHJWLJAIJLULT-UHFFFAOYSA-N 0 0 197.190 0.920 20 30 ACEDRN CC(=O)c1c[nH]c(C(=O)OCC#N)c1 729881305 630387540 /nfs/dbraw/zinc/38/75/40/630387540.db2.gz VNXAJSSPGFVIBI-UHFFFAOYSA-N 0 0 192.174 0.898 20 30 ACEDRN CC(=NNCCCO)c1cnn(C)c1 729933200 630387553 /nfs/dbraw/zinc/38/75/53/630387553.db2.gz TZCRDTIZAIWDPI-UHFFFAOYSA-N 0 0 196.254 0.116 20 30 ACEDRN Cc1ncccc1C=NNCCCO 729932945 630387695 /nfs/dbraw/zinc/38/76/95/630387695.db2.gz OWPQRJBWAYTMTB-UHFFFAOYSA-N 0 0 193.250 0.696 20 30 ACEDRN CC(=NNCCCO)c1ccncc1 729933152 630387698 /nfs/dbraw/zinc/38/76/98/630387698.db2.gz SOPGVOHAEOJXPH-UHFFFAOYSA-N 0 0 193.250 0.778 20 30 ACEDRN C#CCSCC(=O)NCCC#N 897591094 630387730 /nfs/dbraw/zinc/38/77/30/630387730.db2.gz LNQQBSXXBAZUNC-UHFFFAOYSA-N 0 0 182.248 0.383 20 30 ACEDRN OCCCNN=Cc1ccc(O)cc1 729932696 630387739 /nfs/dbraw/zinc/38/77/39/630387739.db2.gz IZAJOGSZGMOUAI-UHFFFAOYSA-N 0 0 194.234 0.698 20 30 ACEDRN C#CC1(O)CN(CC2(SC)CC2)C1 898145413 630398772 /nfs/dbraw/zinc/39/87/72/630398772.db2.gz ZVFBZBMUGFAQPM-UHFFFAOYSA-N 0 0 197.303 0.562 20 30 ACEDRN C#CC1(O)CN(C[C@H](C)CCC#N)C1 898145273 630396305 /nfs/dbraw/zinc/39/63/05/630396305.db2.gz VSGPZSICHKRMEI-SNVBAGLBSA-N 0 0 192.262 0.606 20 30 ACEDRN C#CC1(O)CN(Cc2occc2C)C1 898144013 630396513 /nfs/dbraw/zinc/39/65/13/630396513.db2.gz MYYVUMXKZGZOHC-UHFFFAOYSA-N 0 0 191.230 0.768 20 30 ACEDRN C#CC1(O)CN(C[C@@](C)(CC)OC)C1 898144045 630396626 /nfs/dbraw/zinc/39/66/26/630396626.db2.gz ACQXTCJRFAYTFE-SNVBAGLBSA-N 0 0 197.278 0.481 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CCSC2)C1 898145013 630396721 /nfs/dbraw/zinc/39/67/21/630396721.db2.gz SSWCRFWWEWQAHE-VIFPVBQESA-N 0 0 197.303 0.419 20 30 ACEDRN C#CC1(O)CN(Cc2ccn(C)c2)C1 898145009 630397067 /nfs/dbraw/zinc/39/70/67/630397067.db2.gz XBLTXLPJIZPVRN-UHFFFAOYSA-N 0 0 190.246 0.205 20 30 ACEDRN C#CC1(O)CN(Cc2cccn2C)C1 898144672 630397145 /nfs/dbraw/zinc/39/71/45/630397145.db2.gz UDEODBGJNVQMSU-UHFFFAOYSA-N 0 0 190.246 0.205 20 30 ACEDRN C#CC1(O)CN(CC(C)(C)COC)C1 898144207 630397187 /nfs/dbraw/zinc/39/71/87/630397187.db2.gz FSVRIKKYMFXLSZ-UHFFFAOYSA-N 0 0 197.278 0.339 20 30 ACEDRN C#CC1(O)CN(Cc2ccc(C)o2)C1 898143304 630397378 /nfs/dbraw/zinc/39/73/78/630397378.db2.gz ALEVEDKKPOOTRE-UHFFFAOYSA-N 0 0 191.230 0.768 20 30 ACEDRN C#CC1(O)CN(C[C@@H](CCC)OC)C1 898144518 630397427 /nfs/dbraw/zinc/39/74/27/630397427.db2.gz JUNMPXPVEOOWSC-SNVBAGLBSA-N 0 0 197.278 0.481 20 30 ACEDRN C#CCNC(=O)CSCCC 107749574 630397536 /nfs/dbraw/zinc/39/75/36/630397536.db2.gz PZSSPOTVESZCBH-UHFFFAOYSA-N 0 0 171.265 0.879 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CCC=CO2)C1 898145275 630397777 /nfs/dbraw/zinc/39/77/77/630397777.db2.gz VXAAMINQMATIEW-JTQLQIEISA-N 0 0 193.246 0.359 20 30 ACEDRN C#CC1(O)CN(CC2(C)CC2)C1 898144866 630397826 /nfs/dbraw/zinc/39/78/26/630397826.db2.gz PMJLEBHGYRGDMB-UHFFFAOYSA-N 0 0 165.236 0.466 20 30 ACEDRN C#CC1(O)CN(C[C@](C)(CC)OC)C1 898144044 630397987 /nfs/dbraw/zinc/39/79/87/630397987.db2.gz ACQXTCJRFAYTFE-JTQLQIEISA-N 0 0 197.278 0.481 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@@H](C(=O)NO)[C@H]1C 252680983 630398070 /nfs/dbraw/zinc/39/80/70/630398070.db2.gz FIJNMDRIAVHVHL-YTLHQDLWSA-N 0 0 173.212 0.551 20 30 ACEDRN C#CC1(O)CN(C[C@@H](C)CCC#N)C1 898145272 630398084 /nfs/dbraw/zinc/39/80/84/630398084.db2.gz VSGPZSICHKRMEI-JTQLQIEISA-N 0 0 192.262 0.606 20 30 ACEDRN C#CC1(O)CN(C[C@H](CCC)OC)C1 898144517 630398095 /nfs/dbraw/zinc/39/80/95/630398095.db2.gz JUNMPXPVEOOWSC-JTQLQIEISA-N 0 0 197.278 0.481 20 30 ACEDRN C#CCN1CCN(C(=O)/C=C/C)CC1 82261500 630398109 /nfs/dbraw/zinc/39/81/09/630398109.db2.gz KLJYKIAXROIKEZ-HWKANZROSA-N 0 0 192.262 0.340 20 30 ACEDRN C#CC1(O)CN(Cc2ccco2)C1 898144382 630398205 /nfs/dbraw/zinc/39/82/05/630398205.db2.gz QNTMJLGBEXNFTG-UHFFFAOYSA-N 0 0 177.203 0.460 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CCC=CO2)C1 898145276 630398422 /nfs/dbraw/zinc/39/84/22/630398422.db2.gz VXAAMINQMATIEW-SNVBAGLBSA-N 0 0 193.246 0.359 20 30 ACEDRN C#CC1(O)CN(Cc2ccoc2C)C1 898145024 630398590 /nfs/dbraw/zinc/39/85/90/630398590.db2.gz TVNHHMSUCQWZEV-UHFFFAOYSA-N 0 0 191.230 0.768 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CCSC2)C1 898145011 630398693 /nfs/dbraw/zinc/39/86/93/630398693.db2.gz SSWCRFWWEWQAHE-SECBINFHSA-N 0 0 197.303 0.419 20 30 ACEDRN C#CC1(O)CN(CC2=CCCOC2)C1 898143805 630398763 /nfs/dbraw/zinc/39/87/63/630398763.db2.gz JOAJWHBVSXWPEV-UHFFFAOYSA-N 0 0 193.246 0.013 20 30 ACEDRN C#CCNC(=O)Cc1ccccc1O 82322745 630454431 /nfs/dbraw/zinc/45/44/31/630454431.db2.gz MKFGDDHBPBSVHK-UHFFFAOYSA-N 0 0 189.214 0.684 20 30 ACEDRN C#CCCN1C(=O)N[C@H](CCC)C1=O 82496742 630454276 /nfs/dbraw/zinc/45/42/76/630454276.db2.gz WEFJRHUXUOLBNG-MRVPVSSYSA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCCn1nc2ccccn2c1=O 82496748 630454283 /nfs/dbraw/zinc/45/42/83/630454283.db2.gz MHTCFONYEOOHRQ-UHFFFAOYSA-N 0 0 187.202 0.519 20 30 ACEDRN C#CCNC(=O)c1ccc(C#N)cn1 82563404 630454373 /nfs/dbraw/zinc/45/43/73/630454373.db2.gz DWIODUTYXVGTDD-UHFFFAOYSA-N 0 0 185.186 0.316 20 30 ACEDRN C#CCCSc1nnnn1C 82496817 630454724 /nfs/dbraw/zinc/45/47/24/630454724.db2.gz ZAGYVOFSXVNMFB-UHFFFAOYSA-N 0 0 168.225 0.326 20 30 ACEDRN C#CCNCC(=O)Nc1nccs1 82343958 630454742 /nfs/dbraw/zinc/45/47/42/630454742.db2.gz DZBYBAYHAZJGIX-UHFFFAOYSA-N 0 0 195.247 0.304 20 30 ACEDRN C#CCCN1C[C@H](C)CS1(=O)=O 86551126 630455768 /nfs/dbraw/zinc/45/57/68/630455768.db2.gz LEIKNPKYGQPPML-QMMMGPOBSA-N 0 0 187.264 0.291 20 30 ACEDRN CCC(=O)N1CCC(NCC#N)CC1 989832960 630455897 /nfs/dbraw/zinc/45/58/97/630455897.db2.gz CFOWPYKWPLTBTE-UHFFFAOYSA-N 0 0 195.266 0.501 20 30 ACEDRN C#CCCn1cc(Cl)c(=O)[nH]c1=O 85632901 630456278 /nfs/dbraw/zinc/45/62/78/630456278.db2.gz UZUVTYHAFPDTBP-UHFFFAOYSA-N 0 0 198.609 0.213 20 30 ACEDRN C#CCSc1ncc(CO)n1C 85217888 630456482 /nfs/dbraw/zinc/45/64/82/630456482.db2.gz ARTFSMOFERERCC-UHFFFAOYSA-N 0 0 182.248 0.638 20 30 ACEDRN C#CCNc1cncc(C(=O)OC)n1 85693504 630456491 /nfs/dbraw/zinc/45/64/91/630456491.db2.gz VOXAYRQFKZOJFD-UHFFFAOYSA-N 0 0 191.190 0.308 20 30 ACEDRN C#CCNC(=O)c1cc(CC)nn1C 85166491 630456505 /nfs/dbraw/zinc/45/65/05/630456505.db2.gz ASZUZIFBDODWAG-UHFFFAOYSA-N 0 0 191.234 0.346 20 30 ACEDRN C#CCNC(=O)C[C@@H](C)COC 87260439 630482043 /nfs/dbraw/zinc/48/20/43/630482043.db2.gz MOZKTBGRGMJFHK-MRVPVSSYSA-N 0 0 169.224 0.408 20 30 ACEDRN C#CCCc1noc([C@H]2C[C@@H](O)C2)n1 923883571 630505804 /nfs/dbraw/zinc/50/58/04/630505804.db2.gz YLMMTEHTTKYDFD-OCAPTIKFSA-N 0 0 192.218 0.874 20 30 ACEDRN C=C1CN(C(=O)c2ccnnc2C)C1 898699388 630506932 /nfs/dbraw/zinc/50/69/32/630506932.db2.gz JCWVMSDUCXGHDI-UHFFFAOYSA-N 0 0 189.218 0.797 20 30 ACEDRN C=C1CN(C(=O)c2cnco2)C1 898699417 630507126 /nfs/dbraw/zinc/50/71/26/630507126.db2.gz KHFMWOCOJUGWMS-UHFFFAOYSA-N 0 0 164.164 0.687 20 30 ACEDRN C=C1CN(C(=O)C(C)(C)OC(C)=O)C1 898701045 630507305 /nfs/dbraw/zinc/50/73/05/630507305.db2.gz ODANWIFWZSMCAV-UHFFFAOYSA-N 0 0 197.234 0.727 20 30 ACEDRN C=C1CN(C(=O)Cc2cncn2C)C1 898700946 630507376 /nfs/dbraw/zinc/50/73/76/630507376.db2.gz LZRWXMLVCARQHY-UHFFFAOYSA-N 0 0 191.234 0.361 20 30 ACEDRN C=C1CN(C(=O)C2CCC(O)CC2)C1 898701309 630507416 /nfs/dbraw/zinc/50/74/16/630507416.db2.gz LHMFMHAZXXDESD-UHFFFAOYSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C1CN(C(=O)C2CC(=O)C2)C1 898699503 630507474 /nfs/dbraw/zinc/50/74/74/630507474.db2.gz MCCFKVNSIHZNSP-UHFFFAOYSA-N 0 0 165.192 0.364 20 30 ACEDRN C=C1CN(C(=O)COCCCOC)C1 898699392 630507529 /nfs/dbraw/zinc/50/75/29/630507529.db2.gz JEEDFXHUIZERCB-UHFFFAOYSA-N 0 0 199.250 0.438 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)NC(=O)OC)C1 898699432 630507540 /nfs/dbraw/zinc/50/75/40/630507540.db2.gz KQUYYAIRKJHCJQ-ZETCQYMHSA-N 0 0 198.222 0.129 20 30 ACEDRN C=C1CN(C(=O)c2cc(C)ncn2)C1 898699820 630507709 /nfs/dbraw/zinc/50/77/09/630507709.db2.gz RMTKZKRRADBWSX-UHFFFAOYSA-N 0 0 189.218 0.797 20 30 ACEDRN C=C1CN(C(=O)c2n[nH]cc2C)C1 898701294 630507717 /nfs/dbraw/zinc/50/77/17/630507717.db2.gz LALBHXZVHXFTNL-UHFFFAOYSA-N 0 0 177.207 0.730 20 30 ACEDRN C=C1CN(C(=O)C2(C)COC2)C1 898701330 630507726 /nfs/dbraw/zinc/50/77/26/630507726.db2.gz UBBZUKRBQREXLI-UHFFFAOYSA-N 0 0 167.208 0.421 20 30 ACEDRN C=C1CN(C(=O)CCCC(=O)OC)C1 898700929 630507862 /nfs/dbraw/zinc/50/78/62/630507862.db2.gz LNOMFEIRNDIDKM-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN C#CCNC(=O)NCCCC 41635915 630507938 /nfs/dbraw/zinc/50/79/38/630507938.db2.gz YOMXZTXWEGCUAA-UHFFFAOYSA-N 0 0 154.213 0.719 20 30 ACEDRN C#CCOCCC(=O)N1CC(=C)C1 898699374 630508012 /nfs/dbraw/zinc/50/80/12/630508012.db2.gz IROCVLSLPXXTKR-UHFFFAOYSA-N 0 0 179.219 0.425 20 30 ACEDRN C=C1CN(C(=O)CCn2ccnn2)C1 898701337 630508033 /nfs/dbraw/zinc/50/80/33/630508033.db2.gz UJLBBNUABRNZKV-UHFFFAOYSA-N 0 0 192.222 0.067 20 30 ACEDRN C=C1CN(C(=O)c2cc(OC)no2)C1 898701075 630508099 /nfs/dbraw/zinc/50/80/99/630508099.db2.gz OVKFXYWARBBXIE-UHFFFAOYSA-N 0 0 194.190 0.695 20 30 ACEDRN C#CCSc1nnnn1C1CC1 41636157 630508224 /nfs/dbraw/zinc/50/82/24/630508224.db2.gz LXFDJESQABHGPF-UHFFFAOYSA-N 0 0 180.236 0.733 20 30 ACEDRN CON(C)C(=O)c1cccc(C#N)n1 238348120 630508259 /nfs/dbraw/zinc/50/82/59/630508259.db2.gz LGXBWAYEZUYIOO-UHFFFAOYSA-N 0 0 191.190 0.587 20 30 ACEDRN C=C1CN(C(=O)CC(C)(C)O)C1 898701061 630508323 /nfs/dbraw/zinc/50/83/23/630508323.db2.gz JAHYNCSIARSYHB-UHFFFAOYSA-N 0 0 169.224 0.546 20 30 ACEDRN C=C1CN(C(=O)[C@H]2C[C@@]23CCOC3)C1 898701458 630554984 /nfs/dbraw/zinc/55/49/84/630554984.db2.gz WAZSQKBNOOGHBK-MWLCHTKSSA-N 0 0 193.246 0.811 20 30 ACEDRN C=C1CN(C(=O)C2(CC)COC2)C1 898698475 630555026 /nfs/dbraw/zinc/55/50/26/630555026.db2.gz MUFWJESQFSKGEX-UHFFFAOYSA-N 0 0 181.235 0.811 20 30 ACEDRN C=C1CN(C(=O)c2coc(C)n2)C1 898701619 630555045 /nfs/dbraw/zinc/55/50/45/630555045.db2.gz ZNNGVILKXGKNNU-UHFFFAOYSA-N 0 0 178.191 0.995 20 30 ACEDRN CC[C@@H](C#N)C(=O)Nc1n[nH]nc1C 898745447 630555078 /nfs/dbraw/zinc/55/50/78/630555078.db2.gz SBQNJGZEEWBLNK-LURJTMIESA-N 0 0 193.210 0.601 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC(=C)C1 898701378 630555116 /nfs/dbraw/zinc/55/51/16/630555116.db2.gz MZMWNMIGJFNXEJ-SNVBAGLBSA-N 0 0 181.235 0.712 20 30 ACEDRN C=C1CN(C(=O)[C@H](CC)C(=O)OC)C1 898701648 630555429 /nfs/dbraw/zinc/55/54/29/630555429.db2.gz RFLYEPXCZASPQX-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C=C1CN(C(=O)c2cn(C)cn2)C1 898698984 630555597 /nfs/dbraw/zinc/55/55/97/630555597.db2.gz VYAZGQMLHCFLSY-UHFFFAOYSA-N 0 0 177.207 0.432 20 30 ACEDRN C=C1CN(C(=O)C2(COC)CC2)C1 898701625 630556209 /nfs/dbraw/zinc/55/62/09/630556209.db2.gz ZOZRQTQCDFHWAI-UHFFFAOYSA-N 0 0 181.235 0.811 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2C[C@@]23CCOC3)C1 898701456 630556219 /nfs/dbraw/zinc/55/62/19/630556219.db2.gz WAZSQKBNOOGHBK-GXSJLCMTSA-N 0 0 193.246 0.811 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2C[C@]23CCOC3)C1 898701459 630556406 /nfs/dbraw/zinc/55/64/06/630556406.db2.gz WAZSQKBNOOGHBK-ONGXEEELSA-N 0 0 193.246 0.811 20 30 ACEDRN CC[C@H](C#N)C(=O)Nc1n[nH]nc1C 898745448 630556518 /nfs/dbraw/zinc/55/65/18/630556518.db2.gz SBQNJGZEEWBLNK-ZCFIWIBFSA-N 0 0 193.210 0.601 20 30 ACEDRN C=C1CN(C(=O)[C@H]2C[C@]23CCOC3)C1 898701457 630556553 /nfs/dbraw/zinc/55/65/53/630556553.db2.gz WAZSQKBNOOGHBK-KOLCDFICSA-N 0 0 193.246 0.811 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC(=C)C1 898701377 630556642 /nfs/dbraw/zinc/55/66/42/630556642.db2.gz MZMWNMIGJFNXEJ-JTQLQIEISA-N 0 0 181.235 0.712 20 30 ACEDRN C=C1CN(C(=O)[C@@H](CC)C(=O)OC)C1 898701647 630556740 /nfs/dbraw/zinc/55/67/40/630556740.db2.gz RFLYEPXCZASPQX-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN C=CCN1CCOC[C@@H]1C(=O)OC 162030767 630746025 /nfs/dbraw/zinc/74/60/25/630746025.db2.gz JPJKFJXXHYQFAY-MRVPVSSYSA-N 0 0 185.223 0.046 20 30 ACEDRN C#CCN(CC)CC(=O)N(C)C 42270196 630746080 /nfs/dbraw/zinc/74/60/80/630746080.db2.gz VAIPQUULFMWEBL-UHFFFAOYSA-N 0 0 168.240 0.030 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)[C@H](O)CC 901259971 630746202 /nfs/dbraw/zinc/74/62/02/630746202.db2.gz OGCGGRBBRFUOOW-DTWKUNHWSA-N 0 0 183.251 0.533 20 30 ACEDRN CCn1cc(C=NN2CCC2)nn1 901271574 630746196 /nfs/dbraw/zinc/74/61/96/630746196.db2.gz OMZSKLYZUUTBTN-UHFFFAOYSA-N 0 0 179.227 0.338 20 30 ACEDRN CC#CCNC(=O)CC1COC1 901262700 630746327 /nfs/dbraw/zinc/74/63/27/630746327.db2.gz YWJQQMLUAJWVOR-UHFFFAOYSA-N 0 0 167.208 0.162 20 30 ACEDRN C#CCSCC(=O)NCC(=O)CC 901261645 630746403 /nfs/dbraw/zinc/74/64/03/630746403.db2.gz UGMWFGFILKXITK-UHFFFAOYSA-N 0 0 199.275 0.448 20 30 ACEDRN CC#CCNC(=O)[C@H](C)[C@@H](O)CC 901259969 630746452 /nfs/dbraw/zinc/74/64/52/630746452.db2.gz OGCGGRBBRFUOOW-BDAKNGLRSA-N 0 0 183.251 0.533 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C[C@H](C)CO 162043561 630746501 /nfs/dbraw/zinc/74/65/01/630746501.db2.gz RJHROBBOJRJURN-QMMMGPOBSA-N 0 0 187.239 0.187 20 30 ACEDRN CC#CCNC(=O)c1cnc(C)n1C 901262737 630746478 /nfs/dbraw/zinc/74/64/78/630746478.db2.gz ZROZWPQHTOXACG-UHFFFAOYSA-N 0 0 191.234 0.482 20 30 ACEDRN C=CC(C)(C)CC(=O)Nn1cnnc1 901300926 630746507 /nfs/dbraw/zinc/74/65/07/630746507.db2.gz GIBPCXTWOOHVEX-UHFFFAOYSA-N 0 0 194.238 0.951 20 30 ACEDRN CCN(CCCC#N)CC(=O)NC 42351473 630746529 /nfs/dbraw/zinc/74/65/29/630746529.db2.gz RWTNXMMPQPVNTR-UHFFFAOYSA-N 0 0 183.255 0.358 20 30 ACEDRN CC#CCNC(=O)[C@@H](C)[C@@H](O)CC 901259973 630746707 /nfs/dbraw/zinc/74/67/07/630746707.db2.gz OGCGGRBBRFUOOW-IUCAKERBSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CCNC(=O)[C@H](C)[C@H](O)CC 901259974 630746729 /nfs/dbraw/zinc/74/67/29/630746729.db2.gz OGCGGRBBRFUOOW-RKDXNWHRSA-N 0 0 183.251 0.533 20 30 ACEDRN CCOC1CC(CC(=O)NCC#N)C1 232159710 630747250 /nfs/dbraw/zinc/74/72/50/630747250.db2.gz CMRPTOSNDLLMCL-UHFFFAOYSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCCO1 88046530 630747230 /nfs/dbraw/zinc/74/72/30/630747230.db2.gz XYSLIHPQLWNPEN-QMMMGPOBSA-N 0 0 167.208 0.305 20 30 ACEDRN C=CCOC(=O)c1n[nH]nc1C 231883112 630747506 /nfs/dbraw/zinc/74/75/06/630747506.db2.gz XRBOAQQSZRKJBO-UHFFFAOYSA-N 0 0 167.168 0.456 20 30 ACEDRN C#CCNC(=O)CCOCC(F)F 232346890 630748066 /nfs/dbraw/zinc/74/80/66/630748066.db2.gz ATWITBMFQLPWTD-UHFFFAOYSA-N 0 0 191.177 0.408 20 30 ACEDRN C[C@@H]1CC(N=Nc2nc[nH]n2)CO1 842532586 630754096 /nfs/dbraw/zinc/75/40/96/630754096.db2.gz CBYGPWWUNPFDNJ-RXMQYKEDSA-N 0 0 181.199 0.381 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)CC(C)C 232617293 630748716 /nfs/dbraw/zinc/74/87/16/630748716.db2.gz VDMQALZRECVMTC-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)N[C@H](CO)CC(C)C 232633296 630748730 /nfs/dbraw/zinc/74/87/30/630748730.db2.gz LJBLRGNWRLLRBA-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)N(C)CC[C@H](C)O 232580441 630748740 /nfs/dbraw/zinc/74/87/40/630748740.db2.gz KURSIXVDQHHTJT-QMMMGPOBSA-N 0 0 169.224 0.239 20 30 ACEDRN CC#CC(=O)N1CC(O)(C(C)C)C1 232586378 630749098 /nfs/dbraw/zinc/74/90/98/630749098.db2.gz QOFVMKRFLDTWIS-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN N#CCOC(=O)c1ccc(O)cc1O 232580176 630748750 /nfs/dbraw/zinc/74/87/50/630748750.db2.gz FRWUCWNLIIGBPO-UHFFFAOYSA-N 0 0 193.158 0.778 20 30 ACEDRN CC#CC(=O)N1CC[C@@H]([C@H](C)O)C1 232596829 630748805 /nfs/dbraw/zinc/74/88/05/630748805.db2.gz HQLSJELBOKGIDH-DTWKUNHWSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N1CC[C@H](O)[C@H](C)C1 232598582 630748815 /nfs/dbraw/zinc/74/88/15/630748815.db2.gz GLHMMRFNBQEUFM-BDAKNGLRSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N(CCO)CC(F)F 232585075 630748869 /nfs/dbraw/zinc/74/88/69/630748869.db2.gz VMROJWBMXLISMV-UHFFFAOYSA-N 0 0 191.177 0.096 20 30 ACEDRN CC#CC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1 232605910 630748874 /nfs/dbraw/zinc/74/88/74/630748874.db2.gz WHBXCLPNUZEVTP-AEJSXWLSSA-N 0 0 193.246 0.239 20 30 ACEDRN C#C[C@@H](C)N(C)CN1C[C@@H]2C[C@@H]2C1=O 902242891 630748934 /nfs/dbraw/zinc/74/89/34/630748934.db2.gz GVRGTNIWVCRVBI-UTLUCORTSA-N 0 0 192.262 0.376 20 30 ACEDRN CC#CC(=O)N(C)[C@@H]1CCCC[C@H]1O 232582086 630748948 /nfs/dbraw/zinc/74/89/48/630748948.db2.gz DVFSYJRHTUTVLR-NXEZZACHSA-N 0 0 195.262 0.772 20 30 ACEDRN CC#CC(=O)N[C@H](C)C[C@@H](C)O 232631584 630748953 /nfs/dbraw/zinc/74/89/53/630748953.db2.gz AEYNHXXQDZNYAT-HTQZYQBOSA-N 0 0 169.224 0.285 20 30 ACEDRN C=CCNC(=S)NC[C@H](C)O 232600028 630748997 /nfs/dbraw/zinc/74/89/97/630748997.db2.gz XNNFTNDJQQXEHI-LURJTMIESA-N 0 0 174.269 0.017 20 30 ACEDRN CC#CC(=O)N[C@H](CCO)C(C)C 232632905 630749015 /nfs/dbraw/zinc/74/90/15/630749015.db2.gz JCGRLVGZQCVJIL-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)NCCCCCCO 232612618 630749039 /nfs/dbraw/zinc/74/90/39/630749039.db2.gz ORECTHIOONXUGI-UHFFFAOYSA-N 0 0 183.251 0.679 20 30 ACEDRN CC#CC(=O)N[C@@H](C)C[C@@H](C)O 232624208 630749053 /nfs/dbraw/zinc/74/90/53/630749053.db2.gz AEYNHXXQDZNYAT-JGVFFNPUSA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@H](C)N(C)CN1CCOC1=O 902244789 630749091 /nfs/dbraw/zinc/74/90/91/630749091.db2.gz ZPRPKBCQMKPTPU-QMMMGPOBSA-N 0 0 182.223 0.350 20 30 ACEDRN CC#CC(=O)NCCCCCO 232612657 630749093 /nfs/dbraw/zinc/74/90/93/630749093.db2.gz WYXQJYTUSYNFAL-UHFFFAOYSA-N 0 0 169.224 0.289 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCCC[C@H]1O 232617747 630749095 /nfs/dbraw/zinc/74/90/95/630749095.db2.gz AOKAPIYABXOGTD-VHSXEESVSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)N(CCO)C1CCC1 232584896 630749205 /nfs/dbraw/zinc/74/92/05/630749205.db2.gz FYBHHUZGAWDVCZ-UHFFFAOYSA-N 0 0 181.235 0.383 20 30 ACEDRN CC#CC(=O)N[C@H](C)C[C@H](C)O 232631617 630749329 /nfs/dbraw/zinc/74/93/29/630749329.db2.gz AEYNHXXQDZNYAT-SFYZADRCSA-N 0 0 169.224 0.285 20 30 ACEDRN CC#CC(=O)N1CC[C@H]([C@@H](C)O)C1 232598653 630749363 /nfs/dbraw/zinc/74/93/63/630749363.db2.gz HQLSJELBOKGIDH-BDAKNGLRSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)CC(C)C 232626514 630749377 /nfs/dbraw/zinc/74/93/77/630749377.db2.gz LJBLRGNWRLLRBA-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)N1CCC[C@@](C)(O)CC1 232590982 630749387 /nfs/dbraw/zinc/74/93/87/630749387.db2.gz XREUCJGYFISCPT-LLVKDONJSA-N 0 0 195.262 0.773 20 30 ACEDRN C#C[C@@H](C)N(C)CN1CCOC1=O 902244788 630749423 /nfs/dbraw/zinc/74/94/23/630749423.db2.gz ZPRPKBCQMKPTPU-MRVPVSSYSA-N 0 0 182.223 0.350 20 30 ACEDRN CC#CCNC(=O)c1cccnc1F 232473652 630749442 /nfs/dbraw/zinc/74/94/42/630749442.db2.gz UPFKPSJKJPHWOF-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN CC#CC(=O)N1CCC[C@](C)(O)CC1 232592324 630749451 /nfs/dbraw/zinc/74/94/51/630749451.db2.gz XREUCJGYFISCPT-NSHDSACASA-N 0 0 195.262 0.773 20 30 ACEDRN CC#CC(=O)N[C@@H](C)CCCO 232623940 630749495 /nfs/dbraw/zinc/74/94/95/630749495.db2.gz YZFCJHPXXNJUBQ-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC(=O)N1CC[C@H]([C@H](C)O)C1 232598732 630749579 /nfs/dbraw/zinc/74/95/79/630749579.db2.gz HQLSJELBOKGIDH-IUCAKERBSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)C(F)(F)F 232617077 630749561 /nfs/dbraw/zinc/74/95/61/630749561.db2.gz NHHHVWIXNVZUMX-RXMQYKEDSA-N 0 0 195.140 0.049 20 30 ACEDRN CC#CC(=O)N(C)CC[C@@H](C)O 232580374 630749565 /nfs/dbraw/zinc/74/95/65/630749565.db2.gz KURSIXVDQHHTJT-MRVPVSSYSA-N 0 0 169.224 0.239 20 30 ACEDRN C=CCNC(=S)NC[C@@H](C)O 232599991 630749625 /nfs/dbraw/zinc/74/96/25/630749625.db2.gz XNNFTNDJQQXEHI-ZCFIWIBFSA-N 0 0 174.269 0.017 20 30 ACEDRN CC#CC(=O)N1CC[C@@H]([C@@H](C)O)C1 232596739 630749671 /nfs/dbraw/zinc/74/96/71/630749671.db2.gz HQLSJELBOKGIDH-RKDXNWHRSA-N 0 0 181.235 0.239 20 30 ACEDRN C#C[C@H](C)N(C)CN1C[C@@H]2C[C@@H]2C1=O 902242890 630749690 /nfs/dbraw/zinc/74/96/90/630749690.db2.gz GVRGTNIWVCRVBI-GUBZILKMSA-N 0 0 192.262 0.376 20 30 ACEDRN C=C(C)COCCNC(=O)C#CC 232613937 630749707 /nfs/dbraw/zinc/74/97/07/630749707.db2.gz DVGJMZUJHVXMNU-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCCC[C@@H]1O 232619740 630749733 /nfs/dbraw/zinc/74/97/33/630749733.db2.gz AOKAPIYABXOGTD-ZJUUUORDSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](O)[C@@H](C)C1 232596591 630749754 /nfs/dbraw/zinc/74/97/54/630749754.db2.gz GLHMMRFNBQEUFM-DTWKUNHWSA-N 0 0 181.235 0.239 20 30 ACEDRN CC(C)(C#N)CNC(=O)C(F)F 232519451 630749761 /nfs/dbraw/zinc/74/97/61/630749761.db2.gz KQRCVGNRRNDFNG-UHFFFAOYSA-N 0 0 176.166 0.917 20 30 ACEDRN C#CCCCCNC(=O)C(C)(C)O 232563491 630749777 /nfs/dbraw/zinc/74/97/77/630749777.db2.gz KDYMMELJUWYKLN-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC(=O)NC[C@H](O)CC(C)C 232619495 630749788 /nfs/dbraw/zinc/74/97/88/630749788.db2.gz VDMQALZRECVMTC-SECBINFHSA-N 0 0 183.251 0.533 20 30 ACEDRN CC#CC(=O)N(C)CCCCCO 232580210 630749805 /nfs/dbraw/zinc/74/98/05/630749805.db2.gz WCRSSNVVWVZTRP-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN C#CCOC(=O)c1ccc(CO)cc1 232607916 630749808 /nfs/dbraw/zinc/74/98/08/630749808.db2.gz GLILYCAKORAYIZ-UHFFFAOYSA-N 0 0 190.198 0.969 20 30 ACEDRN CC#CC(=O)N1CCC[C@@](C)(O)C1 232590935 630749894 /nfs/dbraw/zinc/74/98/94/630749894.db2.gz KPFMXKRLYIBRDS-SNVBAGLBSA-N 0 0 181.235 0.383 20 30 ACEDRN CC#CC(=O)NC[C@H](C)CCO 232618963 630749896 /nfs/dbraw/zinc/74/98/96/630749896.db2.gz BFCMNPSCJBUVPW-MRVPVSSYSA-N 0 0 169.224 0.144 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)CC(C)(C)C 232617244 630749900 /nfs/dbraw/zinc/74/99/00/630749900.db2.gz QBQHEUUAZFAZMV-VIFPVBQESA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)NC[C@H](O)CC(C)(C)C 232619462 630749908 /nfs/dbraw/zinc/74/99/08/630749908.db2.gz QBQHEUUAZFAZMV-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)N1CC[C@H](O)[C@@H](C)C1 232598542 630749964 /nfs/dbraw/zinc/74/99/64/630749964.db2.gz GLHMMRFNBQEUFM-IUCAKERBSA-N 0 0 181.235 0.239 20 30 ACEDRN CC#CC(=O)N[C@@H](CCO)C(C)C 232625907 630750004 /nfs/dbraw/zinc/75/00/04/630750004.db2.gz JCGRLVGZQCVJIL-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN C#CCCCNC(=O)C(C)(C)O 232563293 630750022 /nfs/dbraw/zinc/75/00/22/630750022.db2.gz XCVVEPKYYXOQRF-UHFFFAOYSA-N 0 0 169.224 0.287 20 30 ACEDRN CC#CC(=O)NC[C@@H](C)CCO 232616375 630750102 /nfs/dbraw/zinc/75/01/02/630750102.db2.gz BFCMNPSCJBUVPW-QMMMGPOBSA-N 0 0 169.224 0.144 20 30 ACEDRN C=C(C)COCCNC(=O)C(F)F 232467273 630749947 /nfs/dbraw/zinc/74/99/47/630749947.db2.gz JQMJCDGMUBNBKZ-UHFFFAOYSA-N 0 0 193.193 0.960 20 30 ACEDRN CC#CC(=O)N[C@H](C)CCCO 232631364 630750137 /nfs/dbraw/zinc/75/01/37/630750137.db2.gz YZFCJHPXXNJUBQ-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C=CCNC(=S)N1C[C@H]2C[C@H]2C1 170296902 630750160 /nfs/dbraw/zinc/75/01/60/630750160.db2.gz FQYWKCXPDKKJNS-OCAPTIKFSA-N 0 0 182.292 0.999 20 30 ACEDRN CC#CC(=O)NCC1(O)CCCCC1 232611667 630750225 /nfs/dbraw/zinc/75/02/25/630750225.db2.gz JBXYILREDSGBCJ-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C=CCNC(=S)N(C)CCC#N 232600940 630750238 /nfs/dbraw/zinc/75/02/38/630750238.db2.gz ZJKSYCVDNVHCKQ-UHFFFAOYSA-N 0 0 183.280 0.892 20 30 ACEDRN CC#CC(=O)N1CCC[C@](C)(O)C1 232592284 630750325 /nfs/dbraw/zinc/75/03/25/630750325.db2.gz KPFMXKRLYIBRDS-JTQLQIEISA-N 0 0 181.235 0.383 20 30 ACEDRN CC#CC(=O)NCC1(CO)CCCC1 232611298 630750390 /nfs/dbraw/zinc/75/03/90/630750390.db2.gz PQRIBYJWBSBARC-UHFFFAOYSA-N 0 0 195.262 0.679 20 30 ACEDRN C#CCNc1cc[nH+]cc1C(=O)[O-] 88109600 630750649 /nfs/dbraw/zinc/75/06/49/630750649.db2.gz YYBZIOBOCUNNRC-UHFFFAOYSA-N 0 0 176.175 0.825 20 30 ACEDRN CCOC(=O)/C=C\CN(C)CC#N 929491851 630751318 /nfs/dbraw/zinc/75/13/18/630751318.db2.gz KOPSERZSXSEQDL-PLNGDYQASA-N 0 0 182.223 0.561 20 30 ACEDRN CCOC(=O)/C=C/CN(C)CC#N 929491852 630751522 /nfs/dbraw/zinc/75/15/22/630751522.db2.gz KOPSERZSXSEQDL-SNAWJCMRSA-N 0 0 182.223 0.561 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907682718 630753143 /nfs/dbraw/zinc/75/31/43/630753143.db2.gz RNGDDNBIRMHNEP-SZEHBUNVSA-N 0 0 191.230 0.303 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907682719 630751634 /nfs/dbraw/zinc/75/16/34/630751634.db2.gz RNGDDNBIRMHNEP-UJNFCWOMSA-N 0 0 191.230 0.303 20 30 ACEDRN C#CCCOC(=O)N1CCC(O)CC1 34624320 630751716 /nfs/dbraw/zinc/75/17/16/630751716.db2.gz ANFXWVSMEBPCBH-UHFFFAOYSA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCN(C)C(=O)Cc1cnc[nH]1 907682735 630751889 /nfs/dbraw/zinc/75/18/89/630751889.db2.gz RWZNFVOHFOOHCN-UHFFFAOYSA-N 0 0 177.207 0.044 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)[C@@H](O)CC 907683531 630752008 /nfs/dbraw/zinc/75/20/08/630752008.db2.gz YXUSQFOJKCHSGA-BDAKNGLRSA-N 0 0 183.251 0.485 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)[C@H](O)CC 907683548 630752259 /nfs/dbraw/zinc/75/22/59/630752259.db2.gz YXUSQFOJKCHSGA-RKDXNWHRSA-N 0 0 183.251 0.485 20 30 ACEDRN CCC[C@H](C#N)NC(=O)CCC(N)=O 906481402 630752393 /nfs/dbraw/zinc/75/23/93/630752393.db2.gz BSFORWHLNJVXHZ-SSDOTTSWSA-N 0 0 197.238 0.060 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)CCC(N)=O 906480297 630752526 /nfs/dbraw/zinc/75/25/26/630752526.db2.gz TXDJQPPLZALHLZ-VIFPVBQESA-N 0 0 197.238 0.060 20 30 ACEDRN CCC[C@H](C#N)NC(=O)CC(=O)OC 906481421 630752677 /nfs/dbraw/zinc/75/26/77/630752677.db2.gz CFAYOHXIXDFMIG-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)CCC(N)=O 906480295 630752745 /nfs/dbraw/zinc/75/27/45/630752745.db2.gz TXDJQPPLZALHLZ-SECBINFHSA-N 0 0 197.238 0.060 20 30 ACEDRN CC(C)CNN=Cc1ncnn1C 842530667 630753000 /nfs/dbraw/zinc/75/30/00/630753000.db2.gz OSEDIPHWUFGUED-UHFFFAOYSA-N 0 0 181.243 0.395 20 30 ACEDRN C[C@H]1CC(N=Nc2nc[nH]n2)CO1 842532587 630753005 /nfs/dbraw/zinc/75/30/05/630753005.db2.gz CBYGPWWUNPFDNJ-YFKPBYRVSA-N 0 0 181.199 0.381 20 30 ACEDRN C#CCN(C)C(=O)c1cnc(C)n1C 907681554 630753043 /nfs/dbraw/zinc/75/30/43/630753043.db2.gz ILFSTGGKZAUWFK-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)[C@H](O)CC 907683533 630753167 /nfs/dbraw/zinc/75/31/67/630753167.db2.gz YXUSQFOJKCHSGA-DTWKUNHWSA-N 0 0 183.251 0.485 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)CC(=O)OC 906481422 630753183 /nfs/dbraw/zinc/75/31/83/630753183.db2.gz CFAYOHXIXDFMIG-ZETCQYMHSA-N 0 0 198.222 0.358 20 30 ACEDRN C=CCNN=C1CO[C@H](C)C1 842533040 630753297 /nfs/dbraw/zinc/75/32/97/630753297.db2.gz KFAUEXPYDHJXHN-SSDOTTSWSA-N 0 0 154.213 0.927 20 30 ACEDRN CCC[C@@H](C#N)NC(=O)CCC(N)=O 906481403 630753324 /nfs/dbraw/zinc/75/33/24/630753324.db2.gz BSFORWHLNJVXHZ-ZETCQYMHSA-N 0 0 197.238 0.060 20 30 ACEDRN CC[C@](C)(C#N)NC(=O)CC(=O)OC 906479437 630753343 /nfs/dbraw/zinc/75/33/43/630753343.db2.gz NIEAVILHXRIZFP-SECBINFHSA-N 0 0 198.222 0.358 20 30 ACEDRN CC[C@@](C)(C#N)NC(=O)CC(=O)OC 906479440 630753349 /nfs/dbraw/zinc/75/33/49/630753349.db2.gz NIEAVILHXRIZFP-VIFPVBQESA-N 0 0 198.222 0.358 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)C(F)F 232702396 630753355 /nfs/dbraw/zinc/75/33/55/630753355.db2.gz ORWMKPGHTDBUKS-YFKPBYRVSA-N 0 0 176.166 0.916 20 30 ACEDRN C#CCCN[C@H](C(=O)OC)C(C)C 43442157 630753374 /nfs/dbraw/zinc/75/33/74/630753374.db2.gz OUOMAVNBKBYVQP-VIFPVBQESA-N 0 0 183.251 0.797 20 30 ACEDRN COC(C)(C)CC(=O)NCCC#N 230934802 630753394 /nfs/dbraw/zinc/75/33/94/630753394.db2.gz RGHLYZNECDZHRG-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN Cc1ncn(C[C@H](O)CC#N)c1C 929634180 630753476 /nfs/dbraw/zinc/75/34/76/630753476.db2.gz ACBMWRUKOJSZTB-SECBINFHSA-N 0 0 179.223 0.775 20 30 ACEDRN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC#N 906478373 630753670 /nfs/dbraw/zinc/75/36/70/630753670.db2.gz CALBCPJLKPQJEU-IUCAKERBSA-N 0 0 194.234 0.607 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)[C@@H](O)CC 907683534 630753730 /nfs/dbraw/zinc/75/37/30/630753730.db2.gz YXUSQFOJKCHSGA-IUCAKERBSA-N 0 0 183.251 0.485 20 30 ACEDRN C=CCNC(=O)Cc1noc(CC)n1 350703559 630753870 /nfs/dbraw/zinc/75/38/70/630753870.db2.gz CQICHEJHRVVOAZ-UHFFFAOYSA-N 0 0 195.222 0.477 20 30 ACEDRN C=CCNN=C1CO[C@@H](C)C1 842533045 630753918 /nfs/dbraw/zinc/75/39/18/630753918.db2.gz KFAUEXPYDHJXHN-ZETCQYMHSA-N 0 0 154.213 0.927 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](C)[C@H](O)CC 907715959 630754077 /nfs/dbraw/zinc/75/40/77/630754077.db2.gz QJTWQSAHTVWDIS-IVZWLZJFSA-N 0 0 197.278 0.921 20 30 ACEDRN N#CCCNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907803303 630754117 /nfs/dbraw/zinc/75/41/17/630754117.db2.gz IJMFDIJFIBWQFU-FTLITQJKSA-N 0 0 192.218 0.241 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](C)[C@@H](O)CC 907775986 630754132 /nfs/dbraw/zinc/75/41/32/630754132.db2.gz YYIYGEPBPZLKQW-AEJSXWLSSA-N 0 0 197.278 0.874 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)CC1COC1 907774717 630754138 /nfs/dbraw/zinc/75/41/38/630754138.db2.gz NEKWPCPZHJYWMG-MRVPVSSYSA-N 0 0 181.235 0.503 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907750021 630754140 /nfs/dbraw/zinc/75/41/40/630754140.db2.gz RFRJXRAMLDMYKJ-UXXCCHNYSA-N 0 0 192.218 0.240 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CCC(N)=O 907707111 630754351 /nfs/dbraw/zinc/75/43/51/630754351.db2.gz MTMXYCMSNXMPEQ-QMMMGPOBSA-N 0 0 196.250 0.170 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CC1COC1 907716621 630754365 /nfs/dbraw/zinc/75/43/65/630754365.db2.gz VNEGJENSCWFHHW-JTQLQIEISA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](C)[C@H](O)CC 907775996 630754379 /nfs/dbraw/zinc/75/43/79/630754379.db2.gz YYIYGEPBPZLKQW-LPEHRKFASA-N 0 0 197.278 0.874 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CC(=O)OC 907715435 630754456 /nfs/dbraw/zinc/75/44/56/630754456.db2.gz PFUIVUPJFBVURF-ZETCQYMHSA-N 0 0 183.207 0.078 20 30 ACEDRN C#C[C@@H](CC)NC(=O)Cc1c[nH]cn1 907716939 630754489 /nfs/dbraw/zinc/75/44/89/630754489.db2.gz FUJSPFJJEWUFET-QMMMGPOBSA-N 0 0 191.234 0.480 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)N[C@@H](C)C#N 907749636 630754533 /nfs/dbraw/zinc/75/45/33/630754533.db2.gz NQBOYHGWIVIKIA-BIIVOSGPSA-N 0 0 184.239 0.422 20 30 ACEDRN C#CCNC(=O)NCCCOC(C)C 913630277 630754572 /nfs/dbraw/zinc/75/45/72/630754572.db2.gz KDIWWJYDEZRTFP-UHFFFAOYSA-N 0 0 198.266 0.734 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)Cc1cnc[nH]1 907774098 630754745 /nfs/dbraw/zinc/75/47/45/630754745.db2.gz JLVFXBMPQNHAOS-MRVPVSSYSA-N 0 0 191.234 0.432 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H](C)[C@H](O)CC 907775988 630754706 /nfs/dbraw/zinc/75/47/06/630754706.db2.gz YYIYGEPBPZLKQW-IVZWLZJFSA-N 0 0 197.278 0.874 20 30 ACEDRN C#CCCOC(=O)N1CC[C@H]1CO 907831033 630754732 /nfs/dbraw/zinc/75/47/32/630754732.db2.gz GXDOMJSMHBJXNN-QMMMGPOBSA-N 0 0 183.207 0.213 20 30 ACEDRN C=CCOCC(=O)N=S(C)(C)=O 913644384 630754821 /nfs/dbraw/zinc/75/48/21/630754821.db2.gz LZBWMVPTQBYBIR-UHFFFAOYSA-N 0 0 191.252 0.443 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)NCCC#N 907803737 630754823 /nfs/dbraw/zinc/75/48/23/630754823.db2.gz LEPXOULCTAOBRK-JGVFFNPUSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)NCCC#N 907803740 630754830 /nfs/dbraw/zinc/75/48/30/630754830.db2.gz LEPXOULCTAOBRK-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](C)[C@@H](O)CC 907715957 630754851 /nfs/dbraw/zinc/75/48/51/630754851.db2.gz QJTWQSAHTVWDIS-AEJSXWLSSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CC1COC1 907716622 630754883 /nfs/dbraw/zinc/75/48/83/630754883.db2.gz VNEGJENSCWFHHW-SNVBAGLBSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCCCNC(=O)CCC(N)=O 907853538 630754894 /nfs/dbraw/zinc/75/48/94/630754894.db2.gz YJDOJYJUPBHKRG-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN CC#CC(=O)N1CCn2ccnc21 913671489 630754907 /nfs/dbraw/zinc/75/49/07/630754907.db2.gz SURDWXMRUAWJMR-UHFFFAOYSA-N 0 0 175.191 0.253 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)NCCC#N 907803735 630754937 /nfs/dbraw/zinc/75/49/37/630754937.db2.gz LEPXOULCTAOBRK-HTQZYQBOSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@H](CC)NC(=O)CC(=O)OC 907715430 630754965 /nfs/dbraw/zinc/75/49/65/630754965.db2.gz PFUIVUPJFBVURF-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N=S(C)(C)=O 913639954 630754979 /nfs/dbraw/zinc/75/49/79/630754979.db2.gz AZAOJFSSRZQQPV-SSDOTTSWSA-N 0 0 191.252 0.178 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CCC(N)=O 907707110 630755011 /nfs/dbraw/zinc/75/50/11/630755011.db2.gz MTMXYCMSNXMPEQ-MRVPVSSYSA-N 0 0 196.250 0.170 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CC(=O)OC 907711845 630755044 /nfs/dbraw/zinc/75/50/44/630755044.db2.gz CKEJTTABYFDJRB-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CS(C)(=O)=NC(=O)C#CC1CC1 913640173 630755055 /nfs/dbraw/zinc/75/50/55/630755055.db2.gz KFFSDGPSDOJUSS-UHFFFAOYSA-N 0 0 185.248 0.654 20 30 ACEDRN C#CCCOC(=O)N1CC[C@@H]1CO 907831031 630755091 /nfs/dbraw/zinc/75/50/91/630755091.db2.gz GXDOMJSMHBJXNN-MRVPVSSYSA-N 0 0 183.207 0.213 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H](C)[C@@H](O)CC 907775987 630755169 /nfs/dbraw/zinc/75/51/69/630755169.db2.gz YYIYGEPBPZLKQW-GUBZILKMSA-N 0 0 197.278 0.874 20 30 ACEDRN Cc1ncc(C(=O)NCCC#N)n1C 907803669 630755154 /nfs/dbraw/zinc/75/51/54/630755154.db2.gz KQWXSUXVFJZWJZ-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 907750018 630755235 /nfs/dbraw/zinc/75/52/35/630755235.db2.gz RFRJXRAMLDMYKJ-HIORRCEOSA-N 0 0 192.218 0.240 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](C)[C@@H](O)CC 907715958 630755259 /nfs/dbraw/zinc/75/52/59/630755259.db2.gz QJTWQSAHTVWDIS-BBBLOLIVSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](C)[C@H](O)CC 907715960 630755301 /nfs/dbraw/zinc/75/53/01/630755301.db2.gz QJTWQSAHTVWDIS-OPRDCNLKSA-N 0 0 197.278 0.921 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)NCCC#N 907803738 630755352 /nfs/dbraw/zinc/75/53/52/630755352.db2.gz LEPXOULCTAOBRK-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)Cc1cnc[nH]1 907774204 630755442 /nfs/dbraw/zinc/75/54/42/630755442.db2.gz JLVFXBMPQNHAOS-QMMMGPOBSA-N 0 0 191.234 0.432 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CC(=O)OC 907711846 630755519 /nfs/dbraw/zinc/75/55/19/630755519.db2.gz CKEJTTABYFDJRB-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)CC1COC1 907774718 630755551 /nfs/dbraw/zinc/75/55/51/630755551.db2.gz NEKWPCPZHJYWMG-QMMMGPOBSA-N 0 0 181.235 0.503 20 30 ACEDRN CS(C)(=O)=NC(=O)CCCC#N 913641258 630755576 /nfs/dbraw/zinc/75/55/76/630755576.db2.gz NMCLWFDHUJDUOB-UHFFFAOYSA-N 0 0 188.252 0.934 20 30 ACEDRN C=CCCCNC(=O)CC(=O)OC 907852678 630755585 /nfs/dbraw/zinc/75/55/85/630755585.db2.gz NAZRIUPEUFVDRX-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)N[C@@H](C)C#N 907749637 630755590 /nfs/dbraw/zinc/75/55/90/630755590.db2.gz NQBOYHGWIVIKIA-XLPZGREQSA-N 0 0 184.239 0.422 20 30 ACEDRN C=C[C@](C)(O)C(=O)N=S(C)(C)=O 913639955 630755627 /nfs/dbraw/zinc/75/56/27/630755627.db2.gz AZAOJFSSRZQQPV-ZETCQYMHSA-N 0 0 191.252 0.178 20 30 ACEDRN N#CCCNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 907803301 630755703 /nfs/dbraw/zinc/75/57/03/630755703.db2.gz IJMFDIJFIBWQFU-CNUIFLNQSA-N 0 0 192.218 0.241 20 30 ACEDRN C#C[C@H](CC)NC(=O)Cc1c[nH]cn1 907716938 630755730 /nfs/dbraw/zinc/75/57/30/630755730.db2.gz FUJSPFJJEWUFET-MRVPVSSYSA-N 0 0 191.234 0.480 20 30 ACEDRN C=CCCCNC(=O)[C@H]1C[C@H]1C(N)=O 907853338 630755768 /nfs/dbraw/zinc/75/57/68/630755768.db2.gz UEDIDMUSLWFVTQ-SFYZADRCSA-N 0 0 196.250 0.190 20 30 ACEDRN CC(C)=C=CC(=O)N=S(C)(C)=O 913640368 630755782 /nfs/dbraw/zinc/75/57/82/630755782.db2.gz RUJURIRXHFQROI-UHFFFAOYSA-N 0 0 187.264 0.900 20 30 ACEDRN C#C[C@@H](NC(=O)CC(=O)OC)C(C)C 907968016 630756597 /nfs/dbraw/zinc/75/65/97/630756597.db2.gz VRWIALUQEASZEN-MRVPVSSYSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CCNC(=O)O[C@@H]1CCOC1 913856603 630756729 /nfs/dbraw/zinc/75/67/29/630756729.db2.gz LYKATPBUTIHIJH-SSDOTTSWSA-N 0 0 169.180 0.135 20 30 ACEDRN C#CCNC(=O)NCc1ocnc1C 913905042 630756624 /nfs/dbraw/zinc/75/66/24/630756624.db2.gz CMJHGWUOCAYVQC-UHFFFAOYSA-N 0 0 193.206 0.415 20 30 ACEDRN C#CCNC(=O)N1CC(=O)CC[C@@H]1C 913906634 630756805 /nfs/dbraw/zinc/75/68/05/630756805.db2.gz WWEHRNBLOUIXKQ-QMMMGPOBSA-N 0 0 194.234 0.383 20 30 ACEDRN C#CCNC(=O)N1CCCC(=O)[C@H]1C 913906665 630757347 /nfs/dbraw/zinc/75/73/47/630757347.db2.gz XSSUBOJALYGRJW-MRVPVSSYSA-N 0 0 194.234 0.383 20 30 ACEDRN C#C[C@H](NC(=O)CCC(N)=O)C(C)C 907965695 630757113 /nfs/dbraw/zinc/75/71/13/630757113.db2.gz HHKGQZJXTMNTPX-QMMMGPOBSA-N 0 0 196.250 0.026 20 30 ACEDRN C#CCNC(=O)NCC[C@H](O)CCC 913906290 630757227 /nfs/dbraw/zinc/75/72/27/630757227.db2.gz MYZFRJICFFLJRM-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)N1CC(=O)CC[C@H]1C 913906633 630757256 /nfs/dbraw/zinc/75/72/56/630757256.db2.gz WWEHRNBLOUIXKQ-MRVPVSSYSA-N 0 0 194.234 0.383 20 30 ACEDRN C#CCNC(=O)O[C@H]1CCOC1 913856604 630757284 /nfs/dbraw/zinc/75/72/84/630757284.db2.gz LYKATPBUTIHIJH-ZETCQYMHSA-N 0 0 169.180 0.135 20 30 ACEDRN C=CCNC(=O)NCc1ocnc1C 913839765 630757291 /nfs/dbraw/zinc/75/72/91/630757291.db2.gz CXJSIJKXAGMJDT-UHFFFAOYSA-N 0 0 195.222 0.968 20 30 ACEDRN C#C[C@H](NC(=O)CC(=O)OC)C(C)C 907968017 630757471 /nfs/dbraw/zinc/75/74/71/630757471.db2.gz VRWIALUQEASZEN-QMMMGPOBSA-N 0 0 197.234 0.324 20 30 ACEDRN C#CCNC(=O)N[C@@]12CCC[C@@H]1C2 913906730 630757699 /nfs/dbraw/zinc/75/76/99/630757699.db2.gz ZLKLTGBBUBLBHX-PSASIEDQSA-N 0 0 178.235 0.861 20 30 ACEDRN CC1(C#N)CN(C(=O)CC2COC2)C1 907924810 630757843 /nfs/dbraw/zinc/75/78/43/630757843.db2.gz NZYXTJJBUPAOGT-UHFFFAOYSA-N 0 0 194.234 0.395 20 30 ACEDRN C#CCNC(=O)N1CCCC(=O)[C@@H]1C 913906666 630757917 /nfs/dbraw/zinc/75/79/17/630757917.db2.gz XSSUBOJALYGRJW-QMMMGPOBSA-N 0 0 194.234 0.383 20 30 ACEDRN CC1(C(O)=CC=O)CC1 87364708 630758048 /nfs/dbraw/zinc/75/80/48/630758048.db2.gz GZGVESXYNREKHL-UHFFFAOYSA-N 0 0 126.155 0.945 20 30 ACEDRN CNS(=O)(=O)CC(C)(C)C#N 913825589 630758145 /nfs/dbraw/zinc/75/81/45/630758145.db2.gz ITJIFDOSLYHLDK-UHFFFAOYSA-N 0 0 176.241 0.085 20 30 ACEDRN C#C[C@@H](NC(=O)CC1COC1)C(C)C 907967714 630758193 /nfs/dbraw/zinc/75/81/93/630758193.db2.gz UXEGQIZQQOLUPL-SNVBAGLBSA-N 0 0 195.262 0.797 20 30 ACEDRN C=CCNC(=O)N1CC[C@H](OCC)C1 913840263 630758242 /nfs/dbraw/zinc/75/82/42/630758242.db2.gz RVWTUFAKEIOYRS-VIFPVBQESA-N 0 0 198.266 0.993 20 30 ACEDRN C#C[C@@H](NC(=O)CCC(N)=O)C(C)C 907965694 630758341 /nfs/dbraw/zinc/75/83/41/630758341.db2.gz HHKGQZJXTMNTPX-MRVPVSSYSA-N 0 0 196.250 0.026 20 30 ACEDRN CCNS(=O)(=O)CC(C)(C)C#N 913826294 630758346 /nfs/dbraw/zinc/75/83/46/630758346.db2.gz KYJBJYCKBWDPHT-UHFFFAOYSA-N 0 0 190.268 0.475 20 30 ACEDRN C#CCNC(=O)NCC[C@@H](O)CCC 913906291 630758454 /nfs/dbraw/zinc/75/84/54/630758454.db2.gz MYZFRJICFFLJRM-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C=CC[C@@H](CC)NC(=O)CCC(N)=O 907961249 630758479 /nfs/dbraw/zinc/75/84/79/630758479.db2.gz BYWSWOOGPAAGHG-MRVPVSSYSA-N 0 0 198.266 0.723 20 30 ACEDRN C=CC[C@H](CC)NC(=O)CCC(N)=O 907961250 630758580 /nfs/dbraw/zinc/75/85/80/630758580.db2.gz BYWSWOOGPAAGHG-QMMMGPOBSA-N 0 0 198.266 0.723 20 30 ACEDRN C#C[C@H](NC(=O)CC1COC1)C(C)C 907967713 630758642 /nfs/dbraw/zinc/75/86/42/630758642.db2.gz UXEGQIZQQOLUPL-JTQLQIEISA-N 0 0 195.262 0.797 20 30 ACEDRN C#CCNC(=O)N1CC[C@H](OCC)C1 913906694 630758653 /nfs/dbraw/zinc/75/86/53/630758653.db2.gz YKOICRLPEYEDKR-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN CCOC(=O)/C=C/CN(C)CCC#N 87638664 630759290 /nfs/dbraw/zinc/75/92/90/630759290.db2.gz YTGISKDTGJPWTM-GQCTYLIASA-N 0 0 196.250 0.951 20 30 ACEDRN CCN(CC#N)C(=O)O[C@H]1CCOC1 913966031 630759890 /nfs/dbraw/zinc/75/98/90/630759890.db2.gz UHGZUVCTOVOKRD-QMMMGPOBSA-N 0 0 198.222 0.757 20 30 ACEDRN C#C[C@@H](C)NCc1ccc(CO)o1 166482500 630760120 /nfs/dbraw/zinc/76/01/20/630760120.db2.gz JJFZVJXBVAICDT-MRVPVSSYSA-N 0 0 179.219 0.883 20 30 ACEDRN C[C@H](CC#N)NC(=O)O[C@H]1CCOC1 914015583 630760322 /nfs/dbraw/zinc/76/03/22/630760322.db2.gz OLPGPCYQHODTHU-SFYZADRCSA-N 0 0 198.222 0.804 20 30 ACEDRN C#CCSCC(=O)N1CCCCN1 908156715 630760324 /nfs/dbraw/zinc/76/03/24/630760324.db2.gz JCGPQIJCGQCEKO-UHFFFAOYSA-N 0 0 198.291 0.480 20 30 ACEDRN C#CCCNC(=O)O[C@H]1CCOC1 914110579 630760580 /nfs/dbraw/zinc/76/05/80/630760580.db2.gz KQTOPROXWWCLGP-QMMMGPOBSA-N 0 0 183.207 0.525 20 30 ACEDRN C[C@@H](CC#N)NC(=O)O[C@H]1CCOC1 914015584 630760626 /nfs/dbraw/zinc/76/06/26/630760626.db2.gz OLPGPCYQHODTHU-YUMQZZPRSA-N 0 0 198.222 0.804 20 30 ACEDRN Cc1nnn(NC(=O)[C@H](C)C#N)c1C 914017845 630760775 /nfs/dbraw/zinc/76/07/75/630760775.db2.gz OCVFGYFRCNIKFE-RXMQYKEDSA-N 0 0 193.210 0.125 20 30 ACEDRN CCN(CC#N)C(=O)O[C@@H]1CCOC1 913966030 630761030 /nfs/dbraw/zinc/76/10/30/630761030.db2.gz UHGZUVCTOVOKRD-MRVPVSSYSA-N 0 0 198.222 0.757 20 30 ACEDRN C[C@H](CC#N)NC(=O)O[C@@H]1CCOC1 914015581 630761211 /nfs/dbraw/zinc/76/12/11/630761211.db2.gz OLPGPCYQHODTHU-HTQZYQBOSA-N 0 0 198.222 0.804 20 30 ACEDRN Cc1nnn(NC(=O)[C@@H](C)C#N)c1C 914017846 630761311 /nfs/dbraw/zinc/76/13/11/630761311.db2.gz OCVFGYFRCNIKFE-YFKPBYRVSA-N 0 0 193.210 0.125 20 30 ACEDRN C=CCCC(=O)Nn1nnc(C)c1C 914016734 630761329 /nfs/dbraw/zinc/76/13/29/630761329.db2.gz FOXDHBUQKGZUQG-UHFFFAOYSA-N 0 0 194.238 0.931 20 30 ACEDRN C/C(Cl)=C/C(=O)NCC#CCO 908031767 630761439 /nfs/dbraw/zinc/76/14/39/630761439.db2.gz FFBMBFKDBMONMF-SREVYHEPSA-N 0 0 187.626 0.241 20 30 ACEDRN C#CCCNC(=O)O[C@@H]1CCOC1 914110578 630761494 /nfs/dbraw/zinc/76/14/94/630761494.db2.gz KQTOPROXWWCLGP-MRVPVSSYSA-N 0 0 183.207 0.525 20 30 ACEDRN C#CC(C)(C)NC(=O)O[C@@H]1CCOC1 914108793 630761580 /nfs/dbraw/zinc/76/15/80/630761580.db2.gz MDUAAPAJMDXMSR-MRVPVSSYSA-N 0 0 197.234 0.913 20 30 ACEDRN C#CC(C)(C)NC(=O)O[C@H]1CCOC1 914108794 630761637 /nfs/dbraw/zinc/76/16/37/630761637.db2.gz MDUAAPAJMDXMSR-QMMMGPOBSA-N 0 0 197.234 0.913 20 30 ACEDRN C[C@@H](CC#N)NC(=O)O[C@@H]1CCOC1 914015582 630761946 /nfs/dbraw/zinc/76/19/46/630761946.db2.gz OLPGPCYQHODTHU-JGVFFNPUSA-N 0 0 198.222 0.804 20 30 ACEDRN C/C(Cl)=C\C(=O)NCC#CCO 908031779 630762003 /nfs/dbraw/zinc/76/20/03/630762003.db2.gz FFBMBFKDBMONMF-VOTSOKGWSA-N 0 0 187.626 0.241 20 30 ACEDRN C=CC[N@H+](CC(=O)[O-])C[C@H](C)OC 167311165 630763315 /nfs/dbraw/zinc/76/33/15/630763315.db2.gz JAOVLTDURZHUKS-QMMMGPOBSA-N 0 0 187.239 0.594 20 30 ACEDRN C#CC1(O)CN(C(=O)OCC2CC2)C1 908227666 630764031 /nfs/dbraw/zinc/76/40/31/630764031.db2.gz FRKXFNXAWBACII-UHFFFAOYSA-N 0 0 195.218 0.213 20 30 ACEDRN C#CC1(O)CN(C(=O)OC2CCC2)C1 908230316 630764182 /nfs/dbraw/zinc/76/41/82/630764182.db2.gz UIAWUZORANHIFO-UHFFFAOYSA-N 0 0 195.218 0.355 20 30 ACEDRN C[C@@H](C#N)CNC(=O)O[C@@H]1CCOC1 914203147 630764975 /nfs/dbraw/zinc/76/49/75/630764975.db2.gz AAVAYLPAYCFPIK-JGVFFNPUSA-N 0 0 198.222 0.661 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@@H]1C=CCC1 914285024 630765081 /nfs/dbraw/zinc/76/50/81/630765081.db2.gz NLSNWYCWRMSSAA-BDAKNGLRSA-N 0 0 181.235 0.616 20 30 ACEDRN C#CC1(O)CN(C(=O)OCCC)C1 908227710 630765206 /nfs/dbraw/zinc/76/52/06/630765206.db2.gz HLPJNWCVHOJFAJ-UHFFFAOYSA-N 0 0 183.207 0.213 20 30 ACEDRN CC[C@H](O)[C@@H](C)C(=O)N1CC(C#N)C1 908398099 630765773 /nfs/dbraw/zinc/76/57/73/630765773.db2.gz FQWFOVWMQRAEDR-APPZFPTMSA-N 0 0 196.250 0.375 20 30 ACEDRN CC#CCN(C)C(=O)CC(=O)OC 908450419 630765782 /nfs/dbraw/zinc/76/57/82/630765782.db2.gz JOXPDYPTNSGCRJ-UHFFFAOYSA-N 0 0 183.207 0.031 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@@H]1C=CCC1 914285027 630765801 /nfs/dbraw/zinc/76/58/01/630765801.db2.gz NLSNWYCWRMSSAA-RKDXNWHRSA-N 0 0 181.235 0.616 20 30 ACEDRN CCN(CC(C)=O)C(=O)[C@H](C)C#N 908391088 630765946 /nfs/dbraw/zinc/76/59/46/630765946.db2.gz AAAMBMBKQDMYHM-SSDOTTSWSA-N 0 0 182.223 0.584 20 30 ACEDRN C#CCCCNC(=O)O[C@@H]1CCOC1 914199898 630766105 /nfs/dbraw/zinc/76/61/05/630766105.db2.gz VDFMKIXJXMFDSX-SECBINFHSA-N 0 0 197.234 0.915 20 30 ACEDRN CC[C@H](C#N)C(=O)N(CC)CC(C)=O 908386082 630766120 /nfs/dbraw/zinc/76/61/20/630766120.db2.gz WIDIFAQLAITDFH-SECBINFHSA-N 0 0 196.250 0.974 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](C)[C@H](O)CC 908449557 630766294 /nfs/dbraw/zinc/76/62/94/630766294.db2.gz ANLFPQLLXKQJDK-VHSXEESVSA-N 0 0 197.278 0.875 20 30 ACEDRN C[C@@H](C#N)CNC(=O)O[C@H]1CCOC1 914203149 630766306 /nfs/dbraw/zinc/76/63/06/630766306.db2.gz AAVAYLPAYCFPIK-YUMQZZPRSA-N 0 0 198.222 0.661 20 30 ACEDRN C#CCSCCNC(=O)C(F)F 226404091 630766788 /nfs/dbraw/zinc/76/67/88/630766788.db2.gz WZKKODZKOQPWIO-UHFFFAOYSA-N 0 0 193.218 0.734 20 30 ACEDRN C=CCOCC(=O)N(CC)CC(C)=O 908392497 630766832 /nfs/dbraw/zinc/76/68/32/630766832.db2.gz RYAMFFJBJJOUHU-UHFFFAOYSA-N 0 0 199.250 0.627 20 30 ACEDRN CC#CCN(C)C(=O)CC1COC1 908450372 630766916 /nfs/dbraw/zinc/76/69/16/630766916.db2.gz IPJGYLRDFAIZAA-UHFFFAOYSA-N 0 0 181.235 0.505 20 30 ACEDRN C#CC(C)(C)NC(=O)COCCC 226958337 630766921 /nfs/dbraw/zinc/76/69/21/630766921.db2.gz VFHYSSJOSMGZMD-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C[C@H](C#N)CNC(=O)O[C@@H]1CCOC1 914203146 630766986 /nfs/dbraw/zinc/76/69/86/630766986.db2.gz AAVAYLPAYCFPIK-HTQZYQBOSA-N 0 0 198.222 0.661 20 30 ACEDRN C=C[C@@H](O)C(=O)NC[C@H]1C=CCC1 914285025 630767081 /nfs/dbraw/zinc/76/70/81/630767081.db2.gz NLSNWYCWRMSSAA-DTWKUNHWSA-N 0 0 181.235 0.616 20 30 ACEDRN C#CCN(CC#N)C(=O)c1c[nH]cn1 701189996 630767156 /nfs/dbraw/zinc/76/71/56/630767156.db2.gz DEPLWISMZNAVNB-UHFFFAOYSA-N 0 0 188.190 0.009 20 30 ACEDRN CC[C@@H](O)[C@H](C)C(=O)N1CC(C#N)C1 908398103 630767229 /nfs/dbraw/zinc/76/72/29/630767229.db2.gz FQWFOVWMQRAEDR-IONNQARKSA-N 0 0 196.250 0.375 20 30 ACEDRN C[C@H](C#N)CNC(=O)O[C@H]1CCOC1 914203148 630767255 /nfs/dbraw/zinc/76/72/55/630767255.db2.gz AAVAYLPAYCFPIK-SFYZADRCSA-N 0 0 198.222 0.661 20 30 ACEDRN C#CCCCNC(=O)O[C@H]1CCOC1 914199899 630767352 /nfs/dbraw/zinc/76/73/52/630767352.db2.gz VDFMKIXJXMFDSX-VIFPVBQESA-N 0 0 197.234 0.915 20 30 ACEDRN CC[C@H](O)[C@H](C)C(=O)N1CC(C#N)C1 908398101 630767389 /nfs/dbraw/zinc/76/73/89/630767389.db2.gz FQWFOVWMQRAEDR-CBAPKCEASA-N 0 0 196.250 0.375 20 30 ACEDRN C=C[C@](C)(O)C(=O)N(CC)CC(C)=O 908385851 630767476 /nfs/dbraw/zinc/76/74/76/630767476.db2.gz JSIKYOXWJKWVKU-JTQLQIEISA-N 0 0 199.250 0.361 20 30 ACEDRN CC#CCN(C)C(=O)[C@@H](C)[C@@H](O)CC 908449556 630767557 /nfs/dbraw/zinc/76/75/57/630767557.db2.gz ANLFPQLLXKQJDK-UWVGGRQHSA-N 0 0 197.278 0.875 20 30 ACEDRN CCN(CC(C)=O)C(=O)CC#N 908389085 630767574 /nfs/dbraw/zinc/76/75/74/630767574.db2.gz QXRONCCVLKZFDP-UHFFFAOYSA-N 0 0 168.196 0.338 20 30 ACEDRN C=C[C@H](O)C(=O)NC[C@H]1C=CCC1 914285026 630767722 /nfs/dbraw/zinc/76/77/22/630767722.db2.gz NLSNWYCWRMSSAA-IUCAKERBSA-N 0 0 181.235 0.616 20 30 ACEDRN CC[C@@H](C#N)C(=O)N(CC)CC(C)=O 908386083 630767749 /nfs/dbraw/zinc/76/77/49/630767749.db2.gz WIDIFAQLAITDFH-VIFPVBQESA-N 0 0 196.250 0.974 20 30 ACEDRN CCN(CC(C)=O)C(=O)C=NOC 908388445 630767756 /nfs/dbraw/zinc/76/77/56/630767756.db2.gz XSHRRIIMHWNOQB-UHFFFAOYSA-N 0 0 186.211 0.056 20 30 ACEDRN C=CCCOCC(=O)NC1CC(=O)C1 908475687 630773393 /nfs/dbraw/zinc/77/33/93/630773393.db2.gz RPTJFEAORGYQOZ-UHFFFAOYSA-N 0 0 197.234 0.427 20 30 ACEDRN CCN(CC(C)=O)C(=O)[C@@H](C)C#N 908391090 630767767 /nfs/dbraw/zinc/76/77/67/630767767.db2.gz AAAMBMBKQDMYHM-ZETCQYMHSA-N 0 0 182.223 0.584 20 30 ACEDRN CCN(CC(C)=O)C(=O)C#CC1CC1 908386003 630767842 /nfs/dbraw/zinc/76/78/42/630767842.db2.gz LLIVHORRSBWAEC-UHFFFAOYSA-N 0 0 193.246 0.837 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N(CC)CC(C)=O 908385852 630768013 /nfs/dbraw/zinc/76/80/13/630768013.db2.gz JSIKYOXWJKWVKU-SNVBAGLBSA-N 0 0 199.250 0.361 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](C)[C@H](O)CC 908449555 630768064 /nfs/dbraw/zinc/76/80/64/630768064.db2.gz ANLFPQLLXKQJDK-NXEZZACHSA-N 0 0 197.278 0.875 20 30 ACEDRN CC#CCN(C)C(=O)[C@H](C)[C@@H](O)CC 908449558 630768147 /nfs/dbraw/zinc/76/81/47/630768147.db2.gz ANLFPQLLXKQJDK-ZJUUUORDSA-N 0 0 197.278 0.875 20 30 ACEDRN CC[C@@H](O)[C@@H](C)C(=O)N1CC(C#N)C1 908398105 630768227 /nfs/dbraw/zinc/76/82/27/630768227.db2.gz FQWFOVWMQRAEDR-VXNVDRBHSA-N 0 0 196.250 0.375 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(F)CC1 914430154 630768377 /nfs/dbraw/zinc/76/83/77/630768377.db2.gz RGMLOVGOWIUQRN-MRVPVSSYSA-N 0 0 187.214 0.494 20 30 ACEDRN CC(=O)N[C@H]1CCCN(CC#N)[C@H]1C 992926166 630768530 /nfs/dbraw/zinc/76/85/30/630768530.db2.gz QMEJXYSMACJVOK-WPRPVWTQSA-N 0 0 195.266 0.499 20 30 ACEDRN C=C/C=C/CCNC(=O)[C@H](O)C=C 914403283 630768724 /nfs/dbraw/zinc/76/87/24/630768724.db2.gz DRSXGDGUECTVRQ-VUHVRTRXSA-N 0 0 181.235 0.782 20 30 ACEDRN C#CCCCC(=O)NC1CC(=O)C1 908471820 630768725 /nfs/dbraw/zinc/76/87/25/630768725.db2.gz PNYQPSNXPJWBKS-UHFFFAOYSA-N 0 0 179.219 0.638 20 30 ACEDRN C#CCSCC(=O)NC1CC(=O)C1 908464731 630768807 /nfs/dbraw/zinc/76/88/07/630768807.db2.gz YLBVLFQHVOZIEC-UHFFFAOYSA-N 0 0 197.259 0.201 20 30 ACEDRN N#CCCCNC(=O)O[C@@H]1CCOC1 914356887 630768898 /nfs/dbraw/zinc/76/88/98/630768898.db2.gz SUJNWUAQLPEZIG-MRVPVSSYSA-N 0 0 198.222 0.805 20 30 ACEDRN CC[C@](C)(C#N)C(=O)NC1CC(=O)C1 908467435 630769014 /nfs/dbraw/zinc/76/90/14/630769014.db2.gz FHJYDKPLEAODKB-SNVBAGLBSA-N 0 0 194.234 0.774 20 30 ACEDRN C#CCN(C)C(=O)O[C@H]1CCOC1 914426794 630769130 /nfs/dbraw/zinc/76/91/30/630769130.db2.gz RGDFERCKTXCQGA-QMMMGPOBSA-N 0 0 183.207 0.477 20 30 ACEDRN C=CCOCC(=O)NC1CC(=O)C1 908473949 630769226 /nfs/dbraw/zinc/76/92/26/630769226.db2.gz CIVRILLWZOFSLC-UHFFFAOYSA-N 0 0 183.207 0.037 20 30 ACEDRN CC#CCN(C)C(=O)Cc1cnc[nH]1 908451089 630769263 /nfs/dbraw/zinc/76/92/63/630769263.db2.gz UDJKFGRFMSYQQU-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN CC(C)(C)C#CC(=O)NC1CC(=O)C1 908465244 630769302 /nfs/dbraw/zinc/76/93/02/630769302.db2.gz IRRXWMYXVNGYQY-UHFFFAOYSA-N 0 0 193.246 0.884 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NC1CC(=O)C1 908471920 630769484 /nfs/dbraw/zinc/76/94/84/630769484.db2.gz TZUQOMZVELPLEA-SNVBAGLBSA-N 0 0 197.234 0.161 20 30 ACEDRN CC[C@H](C#N)C(=O)NC1CC(=O)C1 908464818 630769489 /nfs/dbraw/zinc/76/94/89/630769489.db2.gz AJWHCYHXFCZJTP-ZCFIWIBFSA-N 0 0 180.207 0.384 20 30 ACEDRN CC#CCCNC(=O)O[C@H]1CCOC1 914339709 630769540 /nfs/dbraw/zinc/76/95/40/630769540.db2.gz NSROXWCEFQQJSR-VIFPVBQESA-N 0 0 197.234 0.915 20 30 ACEDRN C#CCN(C)C(=O)O[C@@H]1CCOC1 914426793 630769619 /nfs/dbraw/zinc/76/96/19/630769619.db2.gz RGDFERCKTXCQGA-MRVPVSSYSA-N 0 0 183.207 0.477 20 30 ACEDRN C=C/C=C/CCNC(=O)[C@@H](O)C=C 914403280 630769658 /nfs/dbraw/zinc/76/96/58/630769658.db2.gz DRSXGDGUECTVRQ-CYNONHLPSA-N 0 0 181.235 0.782 20 30 ACEDRN C=C/C=C\CCNC(=O)[C@@H](O)C=C 914403282 630769814 /nfs/dbraw/zinc/76/98/14/630769814.db2.gz DRSXGDGUECTVRQ-UDIARPCQSA-N 0 0 181.235 0.782 20 30 ACEDRN CC(C)(C#N)CC(=O)NC1CC(=O)C1 908472049 630769848 /nfs/dbraw/zinc/76/98/48/630769848.db2.gz YMBXLEOPZJCLML-UHFFFAOYSA-N 0 0 194.234 0.774 20 30 ACEDRN C#CCC(C)(C)C(=O)NC1CC(=O)C1 908469615 630769938 /nfs/dbraw/zinc/76/99/38/630769938.db2.gz DGNWTBITZNUDDL-UHFFFAOYSA-N 0 0 193.246 0.884 20 30 ACEDRN O=C1CC(NC(=O)C#CC2CC2)C1 908466401 630770176 /nfs/dbraw/zinc/77/01/76/630770176.db2.gz XLVRVSOIPGIMCF-UHFFFAOYSA-N 0 0 177.203 0.248 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NC1CC(=O)C1 908471919 630770200 /nfs/dbraw/zinc/77/02/00/630770200.db2.gz TZUQOMZVELPLEA-JTQLQIEISA-N 0 0 197.234 0.161 20 30 ACEDRN CC(C)(C#N)C(=O)NC1CC(=O)C1 908474087 630770209 /nfs/dbraw/zinc/77/02/09/630770209.db2.gz NNZFLJNVBNLIAX-UHFFFAOYSA-N 0 0 180.207 0.384 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(F)CC1 914430155 630770444 /nfs/dbraw/zinc/77/04/44/630770444.db2.gz RGMLOVGOWIUQRN-QMMMGPOBSA-N 0 0 187.214 0.494 20 30 ACEDRN C=C/C=C\CCNC(=O)[C@H](O)C=C 914403281 630770580 /nfs/dbraw/zinc/77/05/80/630770580.db2.gz DRSXGDGUECTVRQ-SSJHQANKSA-N 0 0 181.235 0.782 20 30 ACEDRN N#CC1(C(=O)NC2CC(=O)C2)CCC1 908472141 630770601 /nfs/dbraw/zinc/77/06/01/630770601.db2.gz BRDFTFWZDIGTRJ-UHFFFAOYSA-N 0 0 192.218 0.528 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)NC1CC(=O)C1 908467434 630770633 /nfs/dbraw/zinc/77/06/33/630770633.db2.gz FHJYDKPLEAODKB-JTQLQIEISA-N 0 0 194.234 0.774 20 30 ACEDRN CC#CCCNC(=O)O[C@@H]1CCOC1 914339708 630770778 /nfs/dbraw/zinc/77/07/78/630770778.db2.gz NSROXWCEFQQJSR-SECBINFHSA-N 0 0 197.234 0.915 20 30 ACEDRN CC(=O)N[C@H]1CCCN(CC#N)[C@@H]1C 992926163 630770804 /nfs/dbraw/zinc/77/08/04/630770804.db2.gz QMEJXYSMACJVOK-SCZZXKLOSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N[C@@H]1CCCN(CC#N)[C@@H]1C 992926156 630770865 /nfs/dbraw/zinc/77/08/65/630770865.db2.gz QMEJXYSMACJVOK-PSASIEDQSA-N 0 0 195.266 0.499 20 30 ACEDRN N#CCCCC(=O)NC1CC(=O)C1 908467429 630770866 /nfs/dbraw/zinc/77/08/66/630770866.db2.gz DWBXWDTTYQLCKO-UHFFFAOYSA-N 0 0 180.207 0.528 20 30 ACEDRN CC(=O)N[C@@H]1CCCN(CC#N)[C@H]1C 992926164 630770890 /nfs/dbraw/zinc/77/08/90/630770890.db2.gz QMEJXYSMACJVOK-WCBMZHEXSA-N 0 0 195.266 0.499 20 30 ACEDRN N#CCCCNC(=O)O[C@H]1CCOC1 914356888 630771073 /nfs/dbraw/zinc/77/10/73/630771073.db2.gz SUJNWUAQLPEZIG-QMMMGPOBSA-N 0 0 198.222 0.805 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC1CC(=O)C1 908464817 630771228 /nfs/dbraw/zinc/77/12/28/630771228.db2.gz AJWHCYHXFCZJTP-LURJTMIESA-N 0 0 180.207 0.384 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)CC(=O)OC 908529031 630771630 /nfs/dbraw/zinc/77/16/30/630771630.db2.gz ICMIJTDFGSCISP-SNVBAGLBSA-N 0 0 197.234 0.468 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)CC1COC1 908529616 630771903 /nfs/dbraw/zinc/77/19/03/630771903.db2.gz OXHXETSMJKKGLK-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)CC1COC1 908529615 630772560 /nfs/dbraw/zinc/77/25/60/630772560.db2.gz OXHXETSMJKKGLK-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN CCCNN=C1CCN(OC)CC1 834940824 630772868 /nfs/dbraw/zinc/77/28/68/630772868.db2.gz JCAHWSCSDNWPKR-UHFFFAOYSA-N 0 0 185.271 0.999 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)CCC(N)=O 908528790 630773320 /nfs/dbraw/zinc/77/33/20/630773320.db2.gz CFRRVTQDORANJK-SNVBAGLBSA-N 0 0 196.250 0.170 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)CCC(N)=O 908528789 630773426 /nfs/dbraw/zinc/77/34/26/630773426.db2.gz CFRRVTQDORANJK-JTQLQIEISA-N 0 0 196.250 0.170 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)CC(=O)OC 908529030 630773520 /nfs/dbraw/zinc/77/35/20/630773520.db2.gz ICMIJTDFGSCISP-JTQLQIEISA-N 0 0 197.234 0.468 20 30 ACEDRN C=CCNC(=O)COC(=O)CC1CC1 914812525 630774420 /nfs/dbraw/zinc/77/44/20/630774420.db2.gz JCPSGMAYHYGIGM-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCCCCC(=O)N1CC(C)(O)C1 232833405 630775124 /nfs/dbraw/zinc/77/51/24/630775124.db2.gz VRDWMQDLQVVZTA-UHFFFAOYSA-N 0 0 195.262 0.773 20 30 ACEDRN CC(=O)N(C)CC(=O)OCCCC#N 914922152 630775171 /nfs/dbraw/zinc/77/51/71/630775171.db2.gz KIKSGKGRZSPIJW-UHFFFAOYSA-N 0 0 198.222 0.312 20 30 ACEDRN CCc1cc(C(=O)NCCC#N)[nH]n1 914751139 630775185 /nfs/dbraw/zinc/77/51/85/630775185.db2.gz IJHNZEHPMWLULW-UHFFFAOYSA-N 0 0 192.222 0.616 20 30 ACEDRN C=C(C)COC(=O)[C@H]1CC(=O)N(C)C1 914805992 630775316 /nfs/dbraw/zinc/77/53/16/630775316.db2.gz QRAQPVVUWFSRSK-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1CC(=O)N(C)C1 914805990 630775880 /nfs/dbraw/zinc/77/58/80/630775880.db2.gz QRAQPVVUWFSRSK-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN C#CCNC(=O)COC(=O)CC1CC1 914813104 630776376 /nfs/dbraw/zinc/77/63/76/630776376.db2.gz QTRNGWSRRBUGOD-UHFFFAOYSA-N 0 0 195.218 0.079 20 30 ACEDRN C#CCSCC(=O)N1CCOC1 908705332 630776539 /nfs/dbraw/zinc/77/65/39/630776539.db2.gz NBEKZBDLOPPUKB-UHFFFAOYSA-N 0 0 185.248 0.169 20 30 ACEDRN C#C[C@@H](CC)NC(=O)O[C@H]1CCOC1 915042357 630776821 /nfs/dbraw/zinc/77/68/21/630776821.db2.gz WQKBQJYGYSOTNE-IUCAKERBSA-N 0 0 197.234 0.913 20 30 ACEDRN N#CCCCOC(=O)[C@@H]1COCCO1 915415781 630776834 /nfs/dbraw/zinc/77/68/34/630776834.db2.gz WODHSSCCGOKVFA-QMMMGPOBSA-N 0 0 199.206 0.249 20 30 ACEDRN C#C[C@@H](C)NC(=O)O[C@@H]1CCOC1 915040265 630776863 /nfs/dbraw/zinc/77/68/63/630776863.db2.gz AMHHRSQTJCHODP-HTQZYQBOSA-N 0 0 183.207 0.523 20 30 ACEDRN N#CCCCC(=O)Nn1ccnn1 908829395 630776881 /nfs/dbraw/zinc/77/68/81/630776881.db2.gz LDHHVZWSFNJMHL-UHFFFAOYSA-N 0 0 179.183 0.042 20 30 ACEDRN C#CCNC(=O)Nc1cc(C)nn1C 915312833 630777189 /nfs/dbraw/zinc/77/71/89/630777189.db2.gz FAHUNKWWZSLERM-UHFFFAOYSA-N 0 0 192.222 0.483 20 30 ACEDRN C#CCOC(=O)CCNC(=O)OCC 915027124 630777398 /nfs/dbraw/zinc/77/73/98/630777398.db2.gz OSUMTNVCEJQLKN-UHFFFAOYSA-N 0 0 199.206 0.299 20 30 ACEDRN N#CCOC(=O)CN1CCCCC1=O 915453916 630777427 /nfs/dbraw/zinc/77/74/27/630777427.db2.gz XUFMXZWWDQUTPK-UHFFFAOYSA-N 0 0 196.206 0.066 20 30 ACEDRN C=CCC(C)(C)C(=O)Nn1ccnn1 908829587 630777439 /nfs/dbraw/zinc/77/74/39/630777439.db2.gz NFOUMPGUXFRSPV-UHFFFAOYSA-N 0 0 194.238 0.951 20 30 ACEDRN C#C[C@H](C)NC(=O)O[C@H]1CCOC1 915040268 630777446 /nfs/dbraw/zinc/77/74/46/630777446.db2.gz AMHHRSQTJCHODP-YUMQZZPRSA-N 0 0 183.207 0.523 20 30 ACEDRN N#CC1(C(=O)Nn2ccnn2)CCC1 908834405 630777449 /nfs/dbraw/zinc/77/74/49/630777449.db2.gz FEZNJURSZHYHPO-UHFFFAOYSA-N 0 0 191.194 0.042 20 30 ACEDRN C#CCNC(=O)Nc1cnn(CC)c1 915325647 630777512 /nfs/dbraw/zinc/77/75/12/630777512.db2.gz RMVUYKPYVLCGCD-UHFFFAOYSA-N 0 0 192.222 0.658 20 30 ACEDRN C#CCNC(=O)N1CCOC(C)(C)C1 915258288 630777519 /nfs/dbraw/zinc/77/75/19/630777519.db2.gz GBKOPQIAMWYKQV-UHFFFAOYSA-N 0 0 196.250 0.440 20 30 ACEDRN C#C[C@H](C)NC(=O)O[C@@H]1CCOC1 915040266 630777576 /nfs/dbraw/zinc/77/75/76/630777576.db2.gz AMHHRSQTJCHODP-JGVFFNPUSA-N 0 0 183.207 0.523 20 30 ACEDRN CC[C@](C)(C#N)C(=O)Nn1ccnn1 908824922 630777640 /nfs/dbraw/zinc/77/76/40/630777640.db2.gz KFJSYQOTLUBVBU-MRVPVSSYSA-N 0 0 193.210 0.288 20 30 ACEDRN N#CCCNC(=O)O[C@@H]1CCOC1 915053108 630777659 /nfs/dbraw/zinc/77/76/59/630777659.db2.gz MTKMDFOLUNJFEX-SSDOTTSWSA-N 0 0 184.195 0.415 20 30 ACEDRN C=CCN(C(=O)CNC(C)=O)C(C)C 915155551 630777673 /nfs/dbraw/zinc/77/76/73/630777673.db2.gz VSJNBVMZJPQMPX-UHFFFAOYSA-N 0 0 198.266 0.546 20 30 ACEDRN C=CCOC(=O)CN1CCCCC1=O 915457455 630777683 /nfs/dbraw/zinc/77/76/83/630777683.db2.gz NASREOIHLBNLJA-UHFFFAOYSA-N 0 0 197.234 0.728 20 30 ACEDRN C=CCOC(=O)CN1CCCNC1=O 915433441 630777693 /nfs/dbraw/zinc/77/76/93/630777693.db2.gz JZTVBBQPZCPFIX-UHFFFAOYSA-N 0 0 198.222 0.131 20 30 ACEDRN CC(C)Oc1ccc(C(=O)NO)cn1 915277228 630777787 /nfs/dbraw/zinc/77/77/87/630777787.db2.gz IUANHSQXXAYGSW-UHFFFAOYSA-N 0 0 196.206 0.988 20 30 ACEDRN CC(C)(C)C#CC(=O)Nn1ccnn1 908829012 630777901 /nfs/dbraw/zinc/77/79/01/630777901.db2.gz UCCBBNBTQJGNEO-UHFFFAOYSA-N 0 0 192.222 0.398 20 30 ACEDRN C#CCOC(=O)CN1CCCCC1=O 915453326 630778650 /nfs/dbraw/zinc/77/86/50/630778650.db2.gz PVJWIZVUZWDZMX-UHFFFAOYSA-N 0 0 195.218 0.175 20 30 ACEDRN C=C(C)C(C)(C)C(=O)Nn1ccnn1 908822748 630778341 /nfs/dbraw/zinc/77/83/41/630778341.db2.gz GFHLHFOQLBTYOO-UHFFFAOYSA-N 0 0 194.238 0.951 20 30 ACEDRN C=CCCCC(=O)Nn1ccnn1 908836805 630778349 /nfs/dbraw/zinc/77/83/49/630778349.db2.gz WSKMPQCMNCJZSL-UHFFFAOYSA-N 0 0 180.211 0.705 20 30 ACEDRN C#C[C@@H](CC)NC(=O)O[C@@H]1CCOC1 915042356 630778363 /nfs/dbraw/zinc/77/83/63/630778363.db2.gz WQKBQJYGYSOTNE-DTWKUNHWSA-N 0 0 197.234 0.913 20 30 ACEDRN N#CCCCOC(=O)[C@H]1COCCO1 915415780 630778380 /nfs/dbraw/zinc/77/83/80/630778380.db2.gz WODHSSCCGOKVFA-MRVPVSSYSA-N 0 0 199.206 0.249 20 30 ACEDRN C=CC(C)(C)C(=O)Nn1ccnn1 908829226 630778466 /nfs/dbraw/zinc/77/84/66/630778466.db2.gz XQXRZPLQIUATLZ-UHFFFAOYSA-N 0 0 180.211 0.560 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)Nn1ccnn1 908824943 630778493 /nfs/dbraw/zinc/77/84/93/630778493.db2.gz KFJSYQOTLUBVBU-QMMMGPOBSA-N 0 0 193.210 0.288 20 30 ACEDRN C#C[C@H](CC)NC(=O)O[C@@H]1CCOC1 915042358 630778557 /nfs/dbraw/zinc/77/85/57/630778557.db2.gz WQKBQJYGYSOTNE-RKDXNWHRSA-N 0 0 197.234 0.913 20 30 ACEDRN C=C(C)COC(=O)CNC(=O)C1CC1 915013247 630778584 /nfs/dbraw/zinc/77/85/84/630778584.db2.gz AYXBSZUGWJPSCN-UHFFFAOYSA-N 0 0 197.234 0.632 20 30 ACEDRN N#CCCNC(=O)O[C@H]1CCOC1 915053109 630778610 /nfs/dbraw/zinc/77/86/10/630778610.db2.gz MTKMDFOLUNJFEX-ZETCQYMHSA-N 0 0 184.195 0.415 20 30 ACEDRN C#C[C@H](CC)NC(=O)O[C@H]1CCOC1 915042355 630778744 /nfs/dbraw/zinc/77/87/44/630778744.db2.gz WQKBQJYGYSOTNE-BDAKNGLRSA-N 0 0 197.234 0.913 20 30 ACEDRN C#C[C@@H](C)NC(=O)O[C@H]1CCOC1 915040267 630778842 /nfs/dbraw/zinc/77/88/42/630778842.db2.gz AMHHRSQTJCHODP-SFYZADRCSA-N 0 0 183.207 0.523 20 30 ACEDRN C#CCNC(=S)NCC(C)(F)F 840755718 630779124 /nfs/dbraw/zinc/77/91/24/630779124.db2.gz BSOMZPDVWZNRFP-UHFFFAOYSA-N 0 0 192.234 0.739 20 30 ACEDRN C#CCN1C(=O)N[C@@](C)(CCC)C1=O 915666703 630779277 /nfs/dbraw/zinc/77/92/77/630779277.db2.gz PSJOMEFDSAUMKV-JTQLQIEISA-N 0 0 194.234 0.730 20 30 ACEDRN C#CCNC(=O)c1cnn(C)c1CC 915617556 630779378 /nfs/dbraw/zinc/77/93/78/630779378.db2.gz LSCZAZVTYBQYDU-UHFFFAOYSA-N 0 0 191.234 0.346 20 30 ACEDRN C#CCN1C(=O)N[C@](C)(CCC)C1=O 915666704 630779484 /nfs/dbraw/zinc/77/94/84/630779484.db2.gz PSJOMEFDSAUMKV-SNVBAGLBSA-N 0 0 194.234 0.730 20 30 ACEDRN C=C(C)CCNC(=O)CCC(N)=O 908928756 630779561 /nfs/dbraw/zinc/77/95/61/630779561.db2.gz HNMNQDOFNGEBQB-UHFFFAOYSA-N 0 0 184.239 0.334 20 30 ACEDRN N#CC1CN(C(=O)O[C@H]2CCOC2)C1 915869359 630779835 /nfs/dbraw/zinc/77/98/35/630779835.db2.gz BEZJTXXEYRMOKX-QMMMGPOBSA-N 0 0 196.206 0.367 20 30 ACEDRN C#CCNC(=O)c1n[nH]c2c1CCC2 915679883 630779956 /nfs/dbraw/zinc/77/99/56/630779956.db2.gz LQAHFEKMDUFLBD-UHFFFAOYSA-N 0 0 189.218 0.261 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)Nn1ccnn1 908832971 630780997 /nfs/dbraw/zinc/78/09/97/630780997.db2.gz WGMLZDDOUOIOLR-VIFPVBQESA-N 0 0 194.238 0.951 20 30 ACEDRN C=C[C@](C)(CC)C(=O)Nn1ccnn1 908832970 630780038 /nfs/dbraw/zinc/78/00/38/630780038.db2.gz WGMLZDDOUOIOLR-SECBINFHSA-N 0 0 194.238 0.951 20 30 ACEDRN C=CC(C)(C)CNC(=O)CC(=O)OC 908939865 630780077 /nfs/dbraw/zinc/78/00/77/630780077.db2.gz GGNRQTMICXCWHF-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN C=CC(C)(C)CNC(=O)CCC(N)=O 908939188 630780171 /nfs/dbraw/zinc/78/01/71/630780171.db2.gz HLDYZKZPUBYEQW-UHFFFAOYSA-N 0 0 198.266 0.580 20 30 ACEDRN C#CCNC(=O)N1CCC[C@@H](CO)C1 915908140 630780526 /nfs/dbraw/zinc/78/05/26/630780526.db2.gz HUCCNTNYTDGDPN-SECBINFHSA-N 0 0 196.250 0.034 20 30 ACEDRN C#CCC(C)(C)C(=O)Nn1ccnn1 908832523 630780549 /nfs/dbraw/zinc/78/05/49/630780549.db2.gz GXTIETRFYIMSTK-UHFFFAOYSA-N 0 0 192.222 0.398 20 30 ACEDRN COC(=O)c1cccc(C(=O)NO)c1 915828612 630780630 /nfs/dbraw/zinc/78/06/30/630780630.db2.gz QVMDWQGWDRXREI-UHFFFAOYSA-N 0 0 195.174 0.592 20 30 ACEDRN N#CC1CN(C(=O)O[C@@H]2CCOC2)C1 915869352 630780681 /nfs/dbraw/zinc/78/06/81/630780681.db2.gz BEZJTXXEYRMOKX-MRVPVSSYSA-N 0 0 196.206 0.367 20 30 ACEDRN C=C(C)CCNC(=O)[C@@H]1C[C@@H]1C(N)=O 908928784 630780693 /nfs/dbraw/zinc/78/06/93/630780693.db2.gz HVOMQWQEFHIEPL-JGVFFNPUSA-N 0 0 196.250 0.190 20 30 ACEDRN CN(C)C(=O)COC(=O)C(C)(C)C#N 915791080 630780914 /nfs/dbraw/zinc/78/09/14/630780914.db2.gz JFQOGCMBWJJSAQ-UHFFFAOYSA-N 0 0 198.222 0.168 20 30 ACEDRN C#CCN1CC(NC(=O)C(C)(C)C)C1 1031295362 630781255 /nfs/dbraw/zinc/78/12/55/630781255.db2.gz WVKNSJIDHIEROL-UHFFFAOYSA-N 0 0 194.278 0.466 20 30 ACEDRN C=C(C)CCNC(=O)CC(=O)OC 908930216 630781259 /nfs/dbraw/zinc/78/12/59/630781259.db2.gz TUTRHJIHXHBXIK-UHFFFAOYSA-N 0 0 185.223 0.632 20 30 ACEDRN C#CCNC(=O)N1CCC[C@H](CO)C1 915908141 630781343 /nfs/dbraw/zinc/78/13/43/630781343.db2.gz HUCCNTNYTDGDPN-VIFPVBQESA-N 0 0 196.250 0.034 20 30 ACEDRN C#CCCCCC(=O)Nn1ccnn1 908833710 630781397 /nfs/dbraw/zinc/78/13/97/630781397.db2.gz XXBWUTAJRIYAEM-UHFFFAOYSA-N 0 0 192.222 0.542 20 30 ACEDRN CC#CCCCC(=O)Nn1ccnn1 908832404 630781553 /nfs/dbraw/zinc/78/15/53/630781553.db2.gz CMQDISQQBREWCZ-UHFFFAOYSA-N 0 0 192.222 0.542 20 30 ACEDRN CC(C)(C)C(=O)NC1CN(CC#N)C1 1031294784 630781565 /nfs/dbraw/zinc/78/15/65/630781565.db2.gz JFRNDXJDBLEEBZ-UHFFFAOYSA-N 0 0 195.266 0.356 20 30 ACEDRN C=CC(C)(C)CC(=O)Nn1ccnn1 908849775 630781586 /nfs/dbraw/zinc/78/15/86/630781586.db2.gz TVQIXFLGUDXESV-UHFFFAOYSA-N 0 0 194.238 0.951 20 30 ACEDRN C#CCNC(=O)N(CCO)CCCC 915908293 630781977 /nfs/dbraw/zinc/78/19/77/630781977.db2.gz NBJYQJMJNOZJNF-UHFFFAOYSA-N 0 0 198.266 0.424 20 30 ACEDRN CC(C)(C#N)CC(=O)Nn1ccnn1 908831787 630782056 /nfs/dbraw/zinc/78/20/56/630782056.db2.gz PUQSGNHDFPYHCH-UHFFFAOYSA-N 0 0 193.210 0.288 20 30 ACEDRN C#CCNC(=O)c1cncnc1CC 916039810 630782463 /nfs/dbraw/zinc/78/24/63/630782463.db2.gz QATXEDMHCMXSBJ-UHFFFAOYSA-N 0 0 189.218 0.402 20 30 ACEDRN Cc1n[nH]cc1C=NN1CCOCC1 915935707 630782565 /nfs/dbraw/zinc/78/25/65/630782565.db2.gz URKNCXZTKNDNSZ-UHFFFAOYSA-N 0 0 194.238 0.384 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@H](CF)C1 916107325 630782651 /nfs/dbraw/zinc/78/26/51/630782651.db2.gz XZHWBCQZSNHLHV-SFYZADRCSA-N 0 0 187.214 0.351 20 30 ACEDRN C#CCNC(=O)N1CCC(CO)CC1 915908670 630782870 /nfs/dbraw/zinc/78/28/70/630782870.db2.gz KGLSMBUTZBNJDJ-UHFFFAOYSA-N 0 0 196.250 0.034 20 30 ACEDRN CC#CC(=O)N1CC[C@@H](CF)C1 916113219 630782926 /nfs/dbraw/zinc/78/29/26/630782926.db2.gz JNIBJIKGSSAHNE-QMMMGPOBSA-N 0 0 169.199 0.828 20 30 ACEDRN C=CCONC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 909282487 630783382 /nfs/dbraw/zinc/78/33/82/630783382.db2.gz JRVHJSDFTTYCJM-CNUIFLNQSA-N 0 0 195.218 0.445 20 30 ACEDRN C=C[C@H](O)C(=O)N1CC[C@@H](CF)C1 916107326 630783437 /nfs/dbraw/zinc/78/34/37/630783437.db2.gz XZHWBCQZSNHLHV-YUMQZZPRSA-N 0 0 187.214 0.351 20 30 ACEDRN C#CCNC(=O)c1cc(C(C)C)n[nH]1 916112624 630783453 /nfs/dbraw/zinc/78/34/53/630783453.db2.gz VMGASRMDZXEDNM-UHFFFAOYSA-N 0 0 191.234 0.896 20 30 ACEDRN N#CCCNC(=O)COC1CCCC1 916161213 630783464 /nfs/dbraw/zinc/78/34/64/630783464.db2.gz PPGYEJVJQKCULY-UHFFFAOYSA-N 0 0 196.250 0.975 20 30 ACEDRN C#CCNC(=O)N1CCO[C@@H](CC)C1 915908888 630783492 /nfs/dbraw/zinc/78/34/92/630783492.db2.gz YIVHKZADUALRAQ-VIFPVBQESA-N 0 0 196.250 0.440 20 30 ACEDRN C=CCONC(=O)[C@H](C)[C@H](O)CC 909285076 630783537 /nfs/dbraw/zinc/78/35/37/630783537.db2.gz JTQVEKJGXVORML-HTQZYQBOSA-N 0 0 187.239 0.627 20 30 ACEDRN C=CCONC(=O)c1cnc(C)n1C 909282722 630783574 /nfs/dbraw/zinc/78/35/74/630783574.db2.gz KTBLVTFZNJFLPO-UHFFFAOYSA-N 0 0 195.222 0.576 20 30 ACEDRN CC#CCN(C)C(=O)O[C@H]1CCOC1 915930101 630783576 /nfs/dbraw/zinc/78/35/76/630783576.db2.gz RPXHJAQCRNFFND-VIFPVBQESA-N 0 0 197.234 0.867 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@@H](CF)C1 916107324 630783832 /nfs/dbraw/zinc/78/38/32/630783832.db2.gz XZHWBCQZSNHLHV-JGVFFNPUSA-N 0 0 187.214 0.351 20 30 ACEDRN CON=C1C(=O)Nc2cc(O)ccc21 915958281 630783842 /nfs/dbraw/zinc/78/38/42/630783842.db2.gz WNTSNMCBRWZVMQ-UHFFFAOYSA-N 0 0 192.174 0.695 20 30 ACEDRN CC(C)C1(C(=O)NO)CC1 203093269 630783897 /nfs/dbraw/zinc/78/38/97/630783897.db2.gz LVNYNPAILXIHMO-UHFFFAOYSA-N 0 0 143.186 0.928 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CC[C@H](CF)C1 916107323 630783938 /nfs/dbraw/zinc/78/39/38/630783938.db2.gz XZHWBCQZSNHLHV-HTQZYQBOSA-N 0 0 187.214 0.351 20 30 ACEDRN CC#CC(=O)NC(C)(C)c1cn[nH]n1 909722572 630784097 /nfs/dbraw/zinc/78/40/97/630784097.db2.gz ZYBFQDXBVGTFTP-UHFFFAOYSA-N 0 0 192.222 0.179 20 30 ACEDRN C#CCNC(=O)N1CCO[C@H](CC)C1 915908887 630784217 /nfs/dbraw/zinc/78/42/17/630784217.db2.gz YIVHKZADUALRAQ-SECBINFHSA-N 0 0 196.250 0.440 20 30 ACEDRN C=CCONC(=O)[C@H](C)[C@@H](O)CC 909285078 630784218 /nfs/dbraw/zinc/78/42/18/630784218.db2.gz JTQVEKJGXVORML-SFYZADRCSA-N 0 0 187.239 0.627 20 30 ACEDRN C=C(C)COC(=O)C1=NNC(=O)CC1 916587712 630786993 /nfs/dbraw/zinc/78/69/93/630786993.db2.gz YVDGDRYXGSCJMG-UHFFFAOYSA-N 0 0 196.206 0.372 20 30 ACEDRN CC#CCN(C)C(=O)O[C@@H]1CCOC1 915930099 630784617 /nfs/dbraw/zinc/78/46/17/630784617.db2.gz RPXHJAQCRNFFND-SECBINFHSA-N 0 0 197.234 0.867 20 30 ACEDRN CC#CC(=O)N1CC[C@H](CF)C1 916113218 630784785 /nfs/dbraw/zinc/78/47/85/630784785.db2.gz JNIBJIKGSSAHNE-MRVPVSSYSA-N 0 0 169.199 0.828 20 30 ACEDRN C=CCONC(=O)[C@@H](C)[C@H](O)CC 909285077 630784800 /nfs/dbraw/zinc/78/48/00/630784800.db2.gz JTQVEKJGXVORML-JGVFFNPUSA-N 0 0 187.239 0.627 20 30 ACEDRN C=CCO[N-]C(=O)Cc1c[nH]c[nH+]1 909283299 630784892 /nfs/dbraw/zinc/78/48/92/630784892.db2.gz WKIKJSDGZCMTQN-UHFFFAOYSA-N 0 0 181.195 0.186 20 30 ACEDRN CC(=O)c1c(C)[nH]c(C(=O)NO)c1C 916666184 630785039 /nfs/dbraw/zinc/78/50/39/630785039.db2.gz TWZXIUDPHKHHGL-UHFFFAOYSA-N 0 0 196.206 0.953 20 30 ACEDRN C#CCN1C(=O)N[C@](C)(C2CC2)C1=O 916600369 630785259 /nfs/dbraw/zinc/78/52/59/630785259.db2.gz YEDQBGSLMISNLB-SNVBAGLBSA-N 0 0 192.218 0.340 20 30 ACEDRN C=CCONC(=O)CC1COC1 909285141 630785330 /nfs/dbraw/zinc/78/53/30/630785330.db2.gz KLAVLFXQPBQVET-UHFFFAOYSA-N 0 0 171.196 0.257 20 30 ACEDRN C=CCONC(=O)[C@H](CC)CO 909284653 630785342 /nfs/dbraw/zinc/78/53/42/630785342.db2.gz HKJYQMDLRSOYBP-SSDOTTSWSA-N 0 0 173.212 0.239 20 30 ACEDRN C=CCONC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 909282488 630785380 /nfs/dbraw/zinc/78/53/80/630785380.db2.gz JRVHJSDFTTYCJM-FTLITQJKSA-N 0 0 195.218 0.445 20 30 ACEDRN N#CCCCOC(=O)C1=COCCO1 916596589 630785433 /nfs/dbraw/zinc/78/54/33/630785433.db2.gz FKEZRQMWZUHCCO-UHFFFAOYSA-N 0 0 197.190 0.722 20 30 ACEDRN C=CCONC(=O)[C@@H](CC)CO 909284654 630785458 /nfs/dbraw/zinc/78/54/58/630785458.db2.gz HKJYQMDLRSOYBP-ZETCQYMHSA-N 0 0 173.212 0.239 20 30 ACEDRN C=CCONC(=O)[C@@H](C)[C@@H](O)CC 909285079 630785550 /nfs/dbraw/zinc/78/55/50/630785550.db2.gz JTQVEKJGXVORML-YUMQZZPRSA-N 0 0 187.239 0.627 20 30 ACEDRN C#CCOC(=O)[C@@H](NC(C)=O)C(C)C 916612406 630785781 /nfs/dbraw/zinc/78/57/81/630785781.db2.gz CANUQEONTZNILO-VIFPVBQESA-N 0 0 197.234 0.324 20 30 ACEDRN N#CCCCOC(=O)c1cnccn1 916596349 630785843 /nfs/dbraw/zinc/78/58/43/630785843.db2.gz JISBGZCTVMRUGP-UHFFFAOYSA-N 0 0 191.190 0.937 20 30 ACEDRN Cc1cccc(C=NOCC(N)=O)c1 916620926 630785981 /nfs/dbraw/zinc/78/59/81/630785981.db2.gz NMOYSZBTIIONBU-UHFFFAOYSA-N 0 0 192.218 0.831 20 30 ACEDRN CCC[C@H](O)C(=O)O[C@H](C)C#N 909864937 630786151 /nfs/dbraw/zinc/78/61/51/630786151.db2.gz LGGYPEPTXIEXKP-RQJHMYQMSA-N 0 0 171.196 0.603 20 30 ACEDRN C#CCN1C(=O)N[C@@](C)(C2CC2)C1=O 916600368 630786202 /nfs/dbraw/zinc/78/62/02/630786202.db2.gz YEDQBGSLMISNLB-JTQLQIEISA-N 0 0 192.218 0.340 20 30 ACEDRN C=CCOC(=O)[C@@H](NC(C)=O)C(C)C 916610541 630786395 /nfs/dbraw/zinc/78/63/95/630786395.db2.gz HHYQLDQBZBWROT-VIFPVBQESA-N 0 0 199.250 0.876 20 30 ACEDRN C#CCN1C(=O)NC(CC)(CC)C1=O 916600234 630786477 /nfs/dbraw/zinc/78/64/77/630786477.db2.gz DWVILKXWGOJCDI-UHFFFAOYSA-N 0 0 194.234 0.730 20 30 ACEDRN CC#CCOC(=O)[C@@](C)(O)CC 909926561 630786799 /nfs/dbraw/zinc/78/67/99/630786799.db2.gz XPNFMVWRZOEBFX-VIFPVBQESA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCCOC(=O)[C@@](C)(O)CC 909924762 630786830 /nfs/dbraw/zinc/78/68/30/630786830.db2.gz JTQDXSXTHYDAGZ-VIFPVBQESA-N 0 0 170.208 0.714 20 30 ACEDRN O=C(NO)C1C[C@@H]2CCC[C@H](C1)C2=O 916665905 630786850 /nfs/dbraw/zinc/78/68/50/630786850.db2.gz FTDPHUZTBMLZDO-DHBOJHSNSA-N 0 0 197.234 0.887 20 30 ACEDRN C#CC[C@@H](NC(=O)/C=C\C)C(=O)OC 909891392 630787322 /nfs/dbraw/zinc/78/73/22/630787322.db2.gz YWOKRYHBGYQCDN-GRKOMRHMSA-N 0 0 195.218 0.244 20 30 ACEDRN C#CC[C@@H](NC(=O)/C=C/C)C(=O)OC 909891395 630787393 /nfs/dbraw/zinc/78/73/93/630787393.db2.gz YWOKRYHBGYQCDN-WVXIBAHESA-N 0 0 195.218 0.244 20 30 ACEDRN C=CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC 909840502 630787496 /nfs/dbraw/zinc/78/74/96/630787496.db2.gz VCSMNPLEDKNQDD-HTQZYQBOSA-N 0 0 198.218 0.915 20 30 ACEDRN C#CCCOC(=O)[C@](C)(O)CC 909924761 630787550 /nfs/dbraw/zinc/78/75/50/630787550.db2.gz JTQDXSXTHYDAGZ-SECBINFHSA-N 0 0 170.208 0.714 20 30 ACEDRN CCC[C@H](O)C(=O)O[C@H](C#N)CC 909876208 630787597 /nfs/dbraw/zinc/78/75/97/630787597.db2.gz QBNFTPMQJHKJQS-YUMQZZPRSA-N 0 0 185.223 0.993 20 30 ACEDRN CCC[C@H](O)C(=O)OCCCC#N 909871715 630787712 /nfs/dbraw/zinc/78/77/12/630787712.db2.gz BPXLSHOOLHFXCW-QMMMGPOBSA-N 0 0 185.223 0.994 20 30 ACEDRN C[N@@H+](CC(=O)NCCC#N)CC1CC1 917064603 630787752 /nfs/dbraw/zinc/78/77/52/630787752.db2.gz JDNXMBQJPUIRBH-UHFFFAOYSA-N 0 0 195.266 0.358 20 30 ACEDRN CC#CCOC(=O)[C@](C)(O)CC 909926560 630787756 /nfs/dbraw/zinc/78/77/56/630787756.db2.gz XPNFMVWRZOEBFX-SECBINFHSA-N 0 0 170.208 0.714 20 30 ACEDRN C#CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC 909840154 630787778 /nfs/dbraw/zinc/78/77/78/630787778.db2.gz SNXNHBBLLDFJEE-HTQZYQBOSA-N 0 0 196.202 0.362 20 30 ACEDRN CCC[C@H](O)C(=O)OCC#N 909864952 630788006 /nfs/dbraw/zinc/78/80/06/630788006.db2.gz LOCKEGNXPKQGDU-LURJTMIESA-N 0 0 157.169 0.214 20 30 ACEDRN CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC#N 909840660 630788199 /nfs/dbraw/zinc/78/81/99/630788199.db2.gz XHNBHZQWLUHYFH-RNFRBKRXSA-N 0 0 197.190 0.252 20 30 ACEDRN CCC[C@H](O)C(=O)O[C@@H](C#N)CC 909876207 630788211 /nfs/dbraw/zinc/78/82/11/630788211.db2.gz QBNFTPMQJHKJQS-SFYZADRCSA-N 0 0 185.223 0.993 20 30 ACEDRN CCC[C@H](O)C(=O)O[C@@H](C)C#N 909864936 630788219 /nfs/dbraw/zinc/78/82/19/630788219.db2.gz LGGYPEPTXIEXKP-BQBZGAKWSA-N 0 0 171.196 0.603 20 30 ACEDRN C#CC[C@H](NC(=O)/C=C\C)C(=O)OC 909891394 630788596 /nfs/dbraw/zinc/78/85/96/630788596.db2.gz YWOKRYHBGYQCDN-TVSKSKRASA-N 0 0 195.218 0.244 20 30 ACEDRN C#CCOC(=O)[C@@H](O)CCC 909866543 630788889 /nfs/dbraw/zinc/78/88/89/630788889.db2.gz YDMQHKLWPONLIY-ZETCQYMHSA-N 0 0 156.181 0.324 20 30 ACEDRN C#CC[C@H](NC(=O)/C=C/C)C(=O)OC 909891393 630788913 /nfs/dbraw/zinc/78/89/13/630788913.db2.gz YWOKRYHBGYQCDN-IVGLGHLBSA-N 0 0 195.218 0.244 20 30 ACEDRN C=CCOC(=O)[C@](C)(O)CC 909922114 630789675 /nfs/dbraw/zinc/78/96/75/630789675.db2.gz PYYMOLZHLYLBOC-MRVPVSSYSA-N 0 0 158.197 0.877 20 30 ACEDRN C=CCOC(=O)[C@@](C)(O)CC 909922119 630789786 /nfs/dbraw/zinc/78/97/86/630789786.db2.gz PYYMOLZHLYLBOC-QMMMGPOBSA-N 0 0 158.197 0.877 20 30 ACEDRN CC(=O)[C@@H](C#N)C(=O)NC1CCCC1 917041763 630790038 /nfs/dbraw/zinc/79/00/38/630790038.db2.gz ZJZFHSWDLBPJEC-SECBINFHSA-N 0 0 194.234 0.774 20 30 ACEDRN CC[C@@](C)(O)C(=O)OCCCC#N 909922479 630790707 /nfs/dbraw/zinc/79/07/07/630790707.db2.gz SEYPBRVRQKNRNW-SECBINFHSA-N 0 0 185.223 0.994 20 30 ACEDRN CC(=O)[C@H](C#N)C(=O)NC1CCCC1 917041764 630790803 /nfs/dbraw/zinc/79/08/03/630790803.db2.gz ZJZFHSWDLBPJEC-VIFPVBQESA-N 0 0 194.234 0.774 20 30 ACEDRN CNC(=O)[C@@H](C#N)C(=O)C1CCCC1 917002052 630790891 /nfs/dbraw/zinc/79/08/91/630790891.db2.gz JXIGWYHOLGRXSG-QMMMGPOBSA-N 0 0 194.234 0.631 20 30 ACEDRN C=C(C)CN1CCN(C(=O)OC)CC1 917072990 630791049 /nfs/dbraw/zinc/79/10/49/630791049.db2.gz OXBBQRILHQIHCG-UHFFFAOYSA-N 0 0 198.266 0.947 20 30 ACEDRN C#CCN(CCC)CC(=O)NCCC 917072867 630791289 /nfs/dbraw/zinc/79/12/89/630791289.db2.gz VVUFTMFZCNTOLD-UHFFFAOYSA-N 0 0 196.294 0.858 20 30 ACEDRN CC[C@](C)(O)C(=O)OCCCC#N 909922480 630791353 /nfs/dbraw/zinc/79/13/53/630791353.db2.gz SEYPBRVRQKNRNW-VIFPVBQESA-N 0 0 185.223 0.994 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1COC(=O)C1 923743375 630791379 /nfs/dbraw/zinc/79/13/79/630791379.db2.gz BSAUWVDUOHZSIG-ZETCQYMHSA-N 0 0 198.222 0.129 20 30 ACEDRN CNC(=O)[C@H](C#N)C(=O)C1CCCC1 917002051 630791521 /nfs/dbraw/zinc/79/15/21/630791521.db2.gz JXIGWYHOLGRXSG-MRVPVSSYSA-N 0 0 194.234 0.631 20 30 ACEDRN C=CCNC(=O)CCCn1cncn1 917392212 630792277 /nfs/dbraw/zinc/79/22/77/630792277.db2.gz UDFFBCUBOGOGAV-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN CC(C)(C)C(=O)NCC(=O)OCC#N 917246917 630792606 /nfs/dbraw/zinc/79/26/06/630792606.db2.gz MLRWSUGFWNHBJC-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN Cn1cc(C=NN2CCOCC2)cn1 917208867 630793617 /nfs/dbraw/zinc/79/36/17/630793617.db2.gz UOHJOMBTBZZVQN-UHFFFAOYSA-N 0 0 194.238 0.086 20 30 ACEDRN C=CCCOCC(=O)N1CC=CC1 910005119 630793620 /nfs/dbraw/zinc/79/36/20/630793620.db2.gz JILJHVHXMDJHIN-UHFFFAOYSA-N 0 0 181.235 0.978 20 30 ACEDRN Cc1noc(C)c1CC(=O)OCC#N 917244794 630794359 /nfs/dbraw/zinc/79/43/59/630794359.db2.gz ZUWLUFZYIXXNJW-UHFFFAOYSA-N 0 0 194.190 0.901 20 30 ACEDRN C#CCNC(=O)c1c[nH]c2ncccc12 917496058 630796356 /nfs/dbraw/zinc/79/63/56/630796356.db2.gz KKFSWDFTBVVSIP-UHFFFAOYSA-N 0 0 199.213 0.926 20 30 ACEDRN C#CCOCCC(=O)N1CC=CC1 910011325 630796444 /nfs/dbraw/zinc/79/64/44/630796444.db2.gz SPUGDCHBPFELLO-UHFFFAOYSA-N 0 0 179.219 0.425 20 30 ACEDRN COc1cccc(OCC(=O)NO)c1 917610791 630797378 /nfs/dbraw/zinc/79/73/78/630797378.db2.gz VFVJYFLVPMCFKR-UHFFFAOYSA-N 0 0 197.190 0.579 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC=CC1 910015821 630797538 /nfs/dbraw/zinc/79/75/38/630797538.db2.gz NUBZWMNFNBDCDZ-JTQLQIEISA-N 0 0 181.235 0.712 20 30 ACEDRN C#CCN1CCCN(C(=O)CC)CC1 917406105 630797865 /nfs/dbraw/zinc/79/78/65/630797865.db2.gz DMKLGPIGNFFGKD-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN C=C[C@](C)(O)C(=O)N1CC=CC1 910017715 630797897 /nfs/dbraw/zinc/79/78/97/630797897.db2.gz KNQJFPQPQQGLQI-VIFPVBQESA-N 0 0 167.208 0.322 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC=CC1 910015822 630798169 /nfs/dbraw/zinc/79/81/69/630798169.db2.gz NUBZWMNFNBDCDZ-SNVBAGLBSA-N 0 0 181.235 0.712 20 30 ACEDRN Cn1nc(C(C)(C)C)cc1C(=O)NO 917609896 630798201 /nfs/dbraw/zinc/79/82/01/630798201.db2.gz HQVVPCSTEONJJQ-UHFFFAOYSA-N 0 0 197.238 0.837 20 30 ACEDRN C=C[C@@](C)(O)C(=O)N1CC=CC1 910017514 630798433 /nfs/dbraw/zinc/79/84/33/630798433.db2.gz KNQJFPQPQQGLQI-SECBINFHSA-N 0 0 167.208 0.322 20 30 ACEDRN Cc1[n-][nH]c(=O)c1SCCC#N 917848287 630798692 /nfs/dbraw/zinc/79/86/92/630798692.db2.gz YCLNGBHDBQDWIE-LURJTMIESA-N 0 0 183.236 0.508 20 30 ACEDRN O=C(C#CC1CC1)N1CC=CC1 910018958 630799289 /nfs/dbraw/zinc/79/92/89/630799289.db2.gz VIDANWAUNIUWCC-UHFFFAOYSA-N 0 0 161.204 0.798 20 30 ACEDRN CC(C)[C@H](O)Cn1cc(C#N)nn1 917725228 630799346 /nfs/dbraw/zinc/79/93/46/630799346.db2.gz JFVOMTNOWOMODM-MRVPVSSYSA-N 0 0 180.211 0.167 20 30 ACEDRN C#CCOC(=O)/C=C\c1cnn(C)c1 918014698 630801657 /nfs/dbraw/zinc/80/16/57/630801657.db2.gz NWMYPVRKSMMVRM-PLNGDYQASA-N 0 0 190.202 0.610 20 30 ACEDRN Cc1cnn(CCC(=O)OCC#N)c1 919639508 630810584 /nfs/dbraw/zinc/81/05/84/630810584.db2.gz LYZIYTYWFUEXAL-UHFFFAOYSA-N 0 0 193.206 0.648 20 30 ACEDRN CC(C)[C@@H](O)Cn1cc(C#N)nn1 917725229 630799820 /nfs/dbraw/zinc/79/98/20/630799820.db2.gz JFVOMTNOWOMODM-QMMMGPOBSA-N 0 0 180.211 0.167 20 30 ACEDRN N#Cc1cn(CCOC2CC2)nn1 917726311 630799924 /nfs/dbraw/zinc/79/99/24/630799924.db2.gz TXSIDOKFTSIBRZ-UHFFFAOYSA-N 0 0 178.195 0.329 20 30 ACEDRN CC#CCS(=O)(=O)CC 917959688 630802015 /nfs/dbraw/zinc/80/20/15/630802015.db2.gz KBNGJUANLSQERR-UHFFFAOYSA-N 0 0 146.211 0.444 20 30 ACEDRN C#CCNC(=O)NCCCCOCC 918015955 630802139 /nfs/dbraw/zinc/80/21/39/630802139.db2.gz BSUIGVPYEXKTPO-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN CC1(C)OCC(NCCC#N)CO1 232887017 630802035 /nfs/dbraw/zinc/80/20/35/630802035.db2.gz LAMNKLFQUGJVRK-UHFFFAOYSA-N 0 0 184.239 0.641 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CCCOC1 918001828 630802227 /nfs/dbraw/zinc/80/22/27/630802227.db2.gz WSGWQCBUFQRCNQ-SECBINFHSA-N 0 0 196.250 0.345 20 30 ACEDRN CC#CC(=O)Nc1cnn(COC)c1 910631152 630802261 /nfs/dbraw/zinc/80/22/61/630802261.db2.gz UBQDGUQWQVBGFQ-UHFFFAOYSA-N 0 0 193.206 0.449 20 30 ACEDRN C#CCNC(=O)[C@@H](C)OCCOCC 918147484 630802361 /nfs/dbraw/zinc/80/23/61/630802361.db2.gz JWEDOZNXVIASHW-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN C#CCNC(=O)Cc1ccc(C)nc1 918278942 630802450 /nfs/dbraw/zinc/80/24/50/630802450.db2.gz IBFYADLKADOMAV-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN C#CCCCS(=O)(=O)CC 917952934 630802550 /nfs/dbraw/zinc/80/25/50/630802550.db2.gz ZJROEGWKEQUEMI-UHFFFAOYSA-N 0 0 160.238 0.835 20 30 ACEDRN CC#CC(=O)NCc1ncc(C)cn1 910666875 630802732 /nfs/dbraw/zinc/80/27/32/630802732.db2.gz KNZCMIFRSIFDMX-UHFFFAOYSA-N 0 0 189.218 0.425 20 30 ACEDRN C#CCOCCS(=O)(=O)CC 917947684 630802769 /nfs/dbraw/zinc/80/27/69/630802769.db2.gz MDWHHPXTHNIKBC-UHFFFAOYSA-N 0 0 176.237 0.071 20 30 ACEDRN C=CCCCCn1nnc(C(N)=O)n1 918151012 630802908 /nfs/dbraw/zinc/80/29/08/630802908.db2.gz FADPJVQYGRSWHH-UHFFFAOYSA-N 0 0 195.226 0.128 20 30 ACEDRN C#CCNC(=O)CCn1cc(C)cn1 918279089 630802915 /nfs/dbraw/zinc/80/29/15/630802915.db2.gz MLKZECRMYQELOF-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN CN(Cc1cn[nH]c1)C[C@H](O)CC#N 930013205 630803002 /nfs/dbraw/zinc/80/30/02/630803002.db2.gz HKBFOGQXAXPBRW-SECBINFHSA-N 0 0 194.238 0.116 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CCCOC1 918001829 630803168 /nfs/dbraw/zinc/80/31/68/630803168.db2.gz WSGWQCBUFQRCNQ-VIFPVBQESA-N 0 0 196.250 0.345 20 30 ACEDRN C#CCOC(=O)CNC(=O)C(C)(C)C 918037246 630803190 /nfs/dbraw/zinc/80/31/90/630803190.db2.gz HWLYLTCQLSXSEV-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C=CCOCCS(=O)(=O)CC 917952255 630803207 /nfs/dbraw/zinc/80/32/07/630803207.db2.gz MIDJMEBXEBPNEC-UHFFFAOYSA-N 0 0 178.253 0.624 20 30 ACEDRN C#CCOC(=O)/C=C/c1cnn(C)c1 918014699 630803508 /nfs/dbraw/zinc/80/35/08/630803508.db2.gz NWMYPVRKSMMVRM-SNAWJCMRSA-N 0 0 190.202 0.610 20 30 ACEDRN CC#CC(=O)NCc1nccc(C)n1 911004855 630803514 /nfs/dbraw/zinc/80/35/14/630803514.db2.gz UURGTDNMIVFUKG-UHFFFAOYSA-N 0 0 189.218 0.425 20 30 ACEDRN C#CCOC(=O)Cn1ccccc1=O 917955582 630803579 /nfs/dbraw/zinc/80/35/79/630803579.db2.gz SOAHLARVRWXCAW-UHFFFAOYSA-N 0 0 191.186 0.025 20 30 ACEDRN C#CCNC(=O)[C@H](C)OCCOCC 918147485 630803827 /nfs/dbraw/zinc/80/38/27/630803827.db2.gz JWEDOZNXVIASHW-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C=CCOCn1ccnc1[N+](=O)[O-] 918388046 630804339 /nfs/dbraw/zinc/80/43/39/630804339.db2.gz WEFAYXFMJAHSIK-UHFFFAOYSA-N 0 0 183.167 0.951 20 30 ACEDRN C#CCOCCn1ccnc1[N+](=O)[O-] 918386837 630804593 /nfs/dbraw/zinc/80/45/93/630804593.db2.gz MKUWTAOXFZQCMR-UHFFFAOYSA-N 0 0 195.178 0.441 20 30 ACEDRN COCC#CCn1ccnc1[N+](=O)[O-] 918369078 630804830 /nfs/dbraw/zinc/80/48/30/630804830.db2.gz POSPMKBGXWGBKD-UHFFFAOYSA-N 0 0 195.178 0.441 20 30 ACEDRN C#CCCOC(=O)N1CC(COC)C1 918918066 630806522 /nfs/dbraw/zinc/80/65/22/630806522.db2.gz VQFNQDAVEMFLDZ-UHFFFAOYSA-N 0 0 197.234 0.725 20 30 ACEDRN N#CCn1nnc(C(F)(F)F)n1 919089857 630806808 /nfs/dbraw/zinc/80/68/08/630806808.db2.gz LIUDQERTWFWCED-UHFFFAOYSA-N 0 0 177.089 0.215 20 30 ACEDRN C[C@@H](C#N)n1nnc(C(F)(F)F)n1 919071144 630807343 /nfs/dbraw/zinc/80/73/43/630807343.db2.gz KNOSGDMZOVXJAX-VKHMYHEASA-N 0 0 191.116 0.776 20 30 ACEDRN C[C@H](C#N)n1nnc(C(F)(F)F)n1 919071133 630807360 /nfs/dbraw/zinc/80/73/60/630807360.db2.gz KNOSGDMZOVXJAX-GSVOUGTGSA-N 0 0 191.116 0.776 20 30 ACEDRN C=CC[NH+]1CC(CNC(=O)C2CC2)C1 1031508467 630807445 /nfs/dbraw/zinc/80/74/45/630807445.db2.gz GHZCCHYXOIYAQW-UHFFFAOYSA-N 0 0 194.278 0.630 20 30 ACEDRN CC#CC(=O)NCC(O)(CC)CC 232909370 630807572 /nfs/dbraw/zinc/80/75/72/630807572.db2.gz WIXBROBKTDAGHQ-UHFFFAOYSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CCN1CC(CNC(C)=O)C1 1031505203 630807798 /nfs/dbraw/zinc/80/77/98/630807798.db2.gz HNHGTIBTRGJVJV-UHFFFAOYSA-N 0 0 180.251 0.078 20 30 ACEDRN CON(C)c1ccnc(C#N)c1 911633362 630808024 /nfs/dbraw/zinc/80/80/24/630808024.db2.gz QUJRWWNFMNMZQQ-UHFFFAOYSA-N 0 0 163.180 0.951 20 30 ACEDRN Cc1cc(C(=O)O[C@H](C)C#N)n(C)n1 919581798 630808637 /nfs/dbraw/zinc/80/86/37/630808637.db2.gz BKXFZIQLWPQXGX-SSDOTTSWSA-N 0 0 193.206 0.797 20 30 ACEDRN Cc1cnn(CC(=O)O[C@H](C)C#N)c1 919611911 630808789 /nfs/dbraw/zinc/80/87/89/630808789.db2.gz VSCHKHPYZSESMA-MRVPVSSYSA-N 0 0 193.206 0.647 20 30 ACEDRN C#CCOC(=O)c1cncnc1CC 919391583 630808829 /nfs/dbraw/zinc/80/88/29/630808829.db2.gz SVKPWNBEGNIPLF-UHFFFAOYSA-N 0 0 190.202 0.829 20 30 ACEDRN Cc1ccc(CC(=O)OCC#N)cn1 919489012 630808967 /nfs/dbraw/zinc/80/89/67/630808967.db2.gz YMCXNFGVLYLKTN-UHFFFAOYSA-N 0 0 190.202 0.999 20 30 ACEDRN C=CCOC(=O)c1ccc(=O)n(C)n1 919236017 630809130 /nfs/dbraw/zinc/80/91/30/630809130.db2.gz YHUBUIXESXFJCH-UHFFFAOYSA-N 0 0 194.190 0.123 20 30 ACEDRN CCNC(=O)COC(=O)C(C)(C)C#N 919350429 630809162 /nfs/dbraw/zinc/80/91/62/630809162.db2.gz SWSVLDAOPBDLOU-UHFFFAOYSA-N 0 0 198.222 0.215 20 30 ACEDRN Cn1ccc(C(=O)OCC#N)cc1=O 919268813 630809171 /nfs/dbraw/zinc/80/91/71/630809171.db2.gz JHWVFSXSCHXRPR-UHFFFAOYSA-N 0 0 192.174 0.066 20 30 ACEDRN C#CCOC(=O)c1n[nH]c2c1CCC2 919330855 630809262 /nfs/dbraw/zinc/80/92/62/630809262.db2.gz GZQWPDLTCQMGAD-UHFFFAOYSA-N 0 0 190.202 0.688 20 30 ACEDRN Cc1cnn(CC(=O)O[C@@H](C)C#N)c1 919611912 630809534 /nfs/dbraw/zinc/80/95/34/630809534.db2.gz VSCHKHPYZSESMA-QMMMGPOBSA-N 0 0 193.206 0.647 20 30 ACEDRN CCOC(=O)COC(=O)C(C)(C)C#N 919352856 630809701 /nfs/dbraw/zinc/80/97/01/630809701.db2.gz VCQHAXIXTVAMEZ-UHFFFAOYSA-N 0 0 199.206 0.642 20 30 ACEDRN C=CCOC(=O)c1ccn(C)c(=O)c1 919268831 630809751 /nfs/dbraw/zinc/80/97/51/630809751.db2.gz MAKOXJYKARWTMZ-UHFFFAOYSA-N 0 0 193.202 0.728 20 30 ACEDRN Cc1nccc(C(=O)O[C@H](C)C#N)n1 919466481 630809852 /nfs/dbraw/zinc/80/98/52/630809852.db2.gz SFMRZDHZFMPLJT-ZCFIWIBFSA-N 0 0 191.190 0.854 20 30 ACEDRN C=C(C)COC(=O)[C@H]1CCC(=O)NC1 919340303 630809937 /nfs/dbraw/zinc/80/99/37/630809937.db2.gz KUSPUNIBUZPWAK-QMMMGPOBSA-N 0 0 197.234 0.632 20 30 ACEDRN C#CCNC(=O)COC(=O)C(C)(C)C 919222540 630809949 /nfs/dbraw/zinc/80/99/49/630809949.db2.gz PODKVVDXIJVVOI-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCOC(=O)c1ccc(=O)n(C)c1 919201369 630810050 /nfs/dbraw/zinc/81/00/50/630810050.db2.gz KRJJJMKWGGFHKC-UHFFFAOYSA-N 0 0 191.186 0.175 20 30 ACEDRN CCc1ncncc1C(=O)OCC#N 919390757 630810053 /nfs/dbraw/zinc/81/00/53/630810053.db2.gz PGKCZTCGQJYBGZ-UHFFFAOYSA-N 0 0 191.190 0.719 20 30 ACEDRN N#CCOC(=O)c1n[nH]c2c1CCC2 919331895 630810054 /nfs/dbraw/zinc/81/00/54/630810054.db2.gz TYKZMEVNFZUHEH-UHFFFAOYSA-N 0 0 191.190 0.579 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1conc1C 911673719 630810178 /nfs/dbraw/zinc/81/01/78/630810178.db2.gz IKFAZAHZHALSGU-SSDOTTSWSA-N 0 0 182.179 0.468 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1conc1C 911673721 630810224 /nfs/dbraw/zinc/81/02/24/630810224.db2.gz IKFAZAHZHALSGU-ZETCQYMHSA-N 0 0 182.179 0.468 20 30 ACEDRN C=CCNC(=O)COC(=O)C(C)(C)C 919222487 630810258 /nfs/dbraw/zinc/81/02/58/630810258.db2.gz KPZFSMQGHWOIPT-UHFFFAOYSA-N 0 0 199.250 0.878 20 30 ACEDRN Cn1cc(CCC(=O)OCC#N)cn1 919588702 630810341 /nfs/dbraw/zinc/81/03/41/630810341.db2.gz RNSIAKVOOXIBTM-UHFFFAOYSA-N 0 0 193.206 0.419 20 30 ACEDRN C#CCOC(=O)CCc1cnn(C)c1 919589319 630810397 /nfs/dbraw/zinc/81/03/97/630810397.db2.gz FOYFCYQPMPEMJJ-UHFFFAOYSA-N 0 0 192.218 0.529 20 30 ACEDRN CC#CC(=O)Nc1conc1C 911674166 630810409 /nfs/dbraw/zinc/81/04/09/630810409.db2.gz MTZDHNGIGOBFRN-UHFFFAOYSA-N 0 0 164.164 0.945 20 30 ACEDRN Cc1cc(C(=O)O[C@@H](C)C#N)n(C)n1 919581799 630810444 /nfs/dbraw/zinc/81/04/44/630810444.db2.gz BKXFZIQLWPQXGX-ZETCQYMHSA-N 0 0 193.206 0.797 20 30 ACEDRN Cn1cc(C(=O)OCC#N)ccc1=O 919200696 630810518 /nfs/dbraw/zinc/81/05/18/630810518.db2.gz ITPSXPMGRAVMGM-UHFFFAOYSA-N 0 0 192.174 0.066 20 30 ACEDRN C=C(C)COC(=O)[C@@H]1CCC(=O)NC1 919340302 630810589 /nfs/dbraw/zinc/81/05/89/630810589.db2.gz KUSPUNIBUZPWAK-MRVPVSSYSA-N 0 0 197.234 0.632 20 30 ACEDRN C=CCOC(=O)c1ccc(=O)n(C)c1 919202540 630810766 /nfs/dbraw/zinc/81/07/66/630810766.db2.gz VOPRLSRAIIFXPI-UHFFFAOYSA-N 0 0 193.202 0.728 20 30 ACEDRN Cc1nccc(C(=O)O[C@@H](C)C#N)n1 919466480 630810923 /nfs/dbraw/zinc/81/09/23/630810923.db2.gz SFMRZDHZFMPLJT-LURJTMIESA-N 0 0 191.190 0.854 20 30 ACEDRN C#CCN(CC)C(=O)CCC(=O)OC 919876356 630813559 /nfs/dbraw/zinc/81/35/59/630813559.db2.gz DZPYGOJUAAZVED-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C#CCOC(=O)CCn1cc(C)cn1 919639488 630811014 /nfs/dbraw/zinc/81/10/14/630811014.db2.gz IENQDMVDTPUFKL-UHFFFAOYSA-N 0 0 192.218 0.758 20 30 ACEDRN C=C[C@H](C)O[N-]C(=O)Cc1c[nH]c[nH+]1 911903145 630811388 /nfs/dbraw/zinc/81/13/88/630811388.db2.gz OJDHPIVZCBUDQL-ZETCQYMHSA-N 0 0 195.222 0.575 20 30 ACEDRN C#CCN(CC)C(=O)NCCOCC 919902929 630811525 /nfs/dbraw/zinc/81/15/25/630811525.db2.gz CVZHRDZGKFTGNN-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C=C[C@@H](C)ONC(=O)CC1COC1 911903038 630811852 /nfs/dbraw/zinc/81/18/52/630811852.db2.gz LQELFAPSRXJSMD-SSDOTTSWSA-N 0 0 185.223 0.645 20 30 ACEDRN C#CCN1CCC[C@@H]1C(=O)NC1CC1 919804436 630811931 /nfs/dbraw/zinc/81/19/31/630811931.db2.gz SEQALBYSFIAPFB-SNVBAGLBSA-N 0 0 192.262 0.363 20 30 ACEDRN C#CCN(CC)C(=O)NCCCOC 919899693 630813218 /nfs/dbraw/zinc/81/32/18/630813218.db2.gz OQDUEAHKWTXZHF-UHFFFAOYSA-N 0 0 198.266 0.688 20 30 ACEDRN C#CCOCCn1nc(C)nc1Cl 919752929 630812334 /nfs/dbraw/zinc/81/23/34/630812334.db2.gz YPBOCSZBYKWUFK-UHFFFAOYSA-N 0 0 199.641 0.890 20 30 ACEDRN C=C[C@H](C)ONC(=O)CC1COC1 911903039 630812686 /nfs/dbraw/zinc/81/26/86/630812686.db2.gz LQELFAPSRXJSMD-ZETCQYMHSA-N 0 0 185.223 0.645 20 30 ACEDRN C=C(C)CONC(=O)CC1COC1 911902396 630812932 /nfs/dbraw/zinc/81/29/32/630812932.db2.gz XBGLRLGCANYNFK-UHFFFAOYSA-N 0 0 185.223 0.647 20 30 ACEDRN Cc1nc(Cl)n(CC#N)n1 919697334 630812936 /nfs/dbraw/zinc/81/29/36/630812936.db2.gz KKHSSLWEEDLNSL-UHFFFAOYSA-N 0 0 156.576 0.764 20 30 ACEDRN C=C[C@@H](C)O[N-]C(=O)Cc1c[nH]c[nH+]1 911903144 630813027 /nfs/dbraw/zinc/81/30/27/630813027.db2.gz OJDHPIVZCBUDQL-SSDOTTSWSA-N 0 0 195.222 0.575 20 30 ACEDRN N#CCOc1ccccc1C(=O)NO 919985158 630813354 /nfs/dbraw/zinc/81/33/54/630813354.db2.gz DDLQBQIZGJZDHU-UHFFFAOYSA-N 0 0 192.174 0.708 20 30 ACEDRN C#CCN(CC)C(=O)COCC1CC1 919877269 630813432 /nfs/dbraw/zinc/81/34/32/630813432.db2.gz QJMYUJQOVVSRLX-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN O=C(NO)c1ccc2[nH]c(=O)oc2c1 919985342 630813756 /nfs/dbraw/zinc/81/37/56/630813756.db2.gz KOLZLQKKQJWYRX-UHFFFAOYSA-N 0 0 194.146 0.652 20 30 ACEDRN COCC#CCn1nc(C)nc1Cl 919740046 630813804 /nfs/dbraw/zinc/81/38/04/630813804.db2.gz BUUIIVKGXOPWQC-UHFFFAOYSA-N 0 0 199.641 0.890 20 30 ACEDRN C=C[C@@H](O)C(=O)NN1CCCC[C@@H]1C 912139876 630814388 /nfs/dbraw/zinc/81/43/88/630814388.db2.gz AKHOEOFOBALQMI-DTWKUNHWSA-N 0 0 198.266 0.439 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CCCCO1 920343910 630814475 /nfs/dbraw/zinc/81/44/75/630814475.db2.gz GZHQINSAEHNJDF-SECBINFHSA-N 0 0 196.250 0.488 20 30 ACEDRN C=C[C@@H](O)C(=O)NN1CCCC[C@H]1C 912139878 630814513 /nfs/dbraw/zinc/81/45/13/630814513.db2.gz AKHOEOFOBALQMI-RKDXNWHRSA-N 0 0 198.266 0.439 20 30 ACEDRN C[C@H]1CCCCN1NC(=O)CC#N 912144701 630814631 /nfs/dbraw/zinc/81/46/31/630814631.db2.gz MKOMMXTWSKBQRR-QMMMGPOBSA-N 0 0 181.239 0.806 20 30 ACEDRN Cc1cn(CC#N)c(=O)s1 920289258 630814634 /nfs/dbraw/zinc/81/46/34/630814634.db2.gz KIOZFFGTMSSXLD-UHFFFAOYSA-N 0 0 154.194 0.742 20 30 ACEDRN CC#CC(=O)NN1CCCC[C@H]1C 912143083 630814697 /nfs/dbraw/zinc/81/46/97/630814697.db2.gz CNKATRPIYHGVPV-SECBINFHSA-N 0 0 180.251 0.915 20 30 ACEDRN N#Cc1cc(N2CC(C#N)C2)ccn1 912169373 630814705 /nfs/dbraw/zinc/81/47/05/630814705.db2.gz TZHPOOOYDFZYHC-UHFFFAOYSA-N 0 0 184.202 0.913 20 30 ACEDRN CON=CC(=O)NN1CCCC[C@@H]1C 912148139 630814744 /nfs/dbraw/zinc/81/47/44/630814744.db2.gz ZLQOZSXACCPXFG-QMMMGPOBSA-N 0 0 199.254 0.524 20 30 ACEDRN COCC1CN(C(=O)C#CC2CC2)C1 911966386 630814931 /nfs/dbraw/zinc/81/49/31/630814931.db2.gz WTENNYFGMZHMJB-UHFFFAOYSA-N 0 0 193.246 0.505 20 30 ACEDRN C=C[C@H](O)C(=O)NN1CCCC[C@@H]1C 912139877 630815014 /nfs/dbraw/zinc/81/50/14/630815014.db2.gz AKHOEOFOBALQMI-IUCAKERBSA-N 0 0 198.266 0.439 20 30 ACEDRN C#CCNC(=O)NCc1cc(C)on1 920235754 630815163 /nfs/dbraw/zinc/81/51/63/630815163.db2.gz WFDHCZSXQFVBCS-UHFFFAOYSA-N 0 0 193.206 0.415 20 30 ACEDRN C=C1CN(C(=O)Cc2cc(C)no2)C1 912448013 630819216 /nfs/dbraw/zinc/81/92/16/630819216.db2.gz OTCSVQSTZFTQMW-UHFFFAOYSA-N 0 0 192.218 0.924 20 30 ACEDRN COCC#CCn1cc(C)sc1=O 920324807 630815634 /nfs/dbraw/zinc/81/56/34/630815634.db2.gz ILTBBURRRCRSEC-UHFFFAOYSA-N 0 0 197.259 0.868 20 30 ACEDRN C[C@@H]1CCCCN1NC(=O)CC#N 912144700 630815798 /nfs/dbraw/zinc/81/57/98/630815798.db2.gz MKOMMXTWSKBQRR-MRVPVSSYSA-N 0 0 181.239 0.806 20 30 ACEDRN CON(C)CCNC(=O)C#CC1CC1 912163117 630815805 /nfs/dbraw/zinc/81/58/05/630815805.db2.gz OOOBKVCIAVZCBC-UHFFFAOYSA-N 0 0 196.250 0.009 20 30 ACEDRN CON(C)CCNC(=O)C#CC(C)C 912163527 630815825 /nfs/dbraw/zinc/81/58/25/630815825.db2.gz QGDCMNUCXFVNCY-UHFFFAOYSA-N 0 0 198.266 0.255 20 30 ACEDRN CC#CC(=O)NN1CCCC[C@@H]1C 912143085 630815994 /nfs/dbraw/zinc/81/59/94/630815994.db2.gz CNKATRPIYHGVPV-VIFPVBQESA-N 0 0 180.251 0.915 20 30 ACEDRN C=C[C@H](O)C(=O)NN1CCCC[C@H]1C 912139873 630816263 /nfs/dbraw/zinc/81/62/63/630816263.db2.gz AKHOEOFOBALQMI-BDAKNGLRSA-N 0 0 198.266 0.439 20 30 ACEDRN CON=CC(=O)NN1CCCC[C@H]1C 912148135 630816278 /nfs/dbraw/zinc/81/62/78/630816278.db2.gz ZLQOZSXACCPXFG-MRVPVSSYSA-N 0 0 199.254 0.524 20 30 ACEDRN C#CCOCCn1cc(C)sc1=O 920339828 630816441 /nfs/dbraw/zinc/81/64/41/630816441.db2.gz MMMUCELOMDBNKO-UHFFFAOYSA-N 0 0 197.259 0.868 20 30 ACEDRN C#CCOC(=O)c1ccc([N+](=O)[O-])[n-]1 920114435 630816453 /nfs/dbraw/zinc/81/64/53/630816453.db2.gz HGZLWFKBSYVMRX-UHFFFAOYSA-N 0 0 194.146 0.713 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CCCCO1 920343912 630816554 /nfs/dbraw/zinc/81/65/54/630816554.db2.gz GZHQINSAEHNJDF-VIFPVBQESA-N 0 0 196.250 0.488 20 30 ACEDRN N#Cc1cc(N2CC[C@H]2CO)ccn1 912352451 630816759 /nfs/dbraw/zinc/81/67/59/630816759.db2.gz ZXMXOPJWQIMFQO-JTQLQIEISA-N 0 0 189.218 0.524 20 30 ACEDRN C=CCCNC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 912379619 630817081 /nfs/dbraw/zinc/81/70/81/630817081.db2.gz VMMXRFNUSJJEII-UJNFCWOMSA-N 0 0 193.246 0.904 20 30 ACEDRN C[Si](C)(C)C#CCCNC(=O)CO 912329768 630817110 /nfs/dbraw/zinc/81/71/10/630817110.db2.gz ULXXOQCSXNNNAH-UHFFFAOYSA-N 0 0 199.326 0.366 20 30 ACEDRN C=CCCNC(=O)CC1COC1 912379082 630817149 /nfs/dbraw/zinc/81/71/49/630817149.db2.gz NGPGJQNICRKUST-UHFFFAOYSA-N 0 0 169.224 0.715 20 30 ACEDRN N#Cc1cc(N2CC[C@@H]2CO)ccn1 912352452 630817209 /nfs/dbraw/zinc/81/72/09/630817209.db2.gz ZXMXOPJWQIMFQO-SNVBAGLBSA-N 0 0 189.218 0.524 20 30 ACEDRN C=CCCNC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 912379617 630817220 /nfs/dbraw/zinc/81/72/20/630817220.db2.gz VMMXRFNUSJJEII-SZEHBUNVSA-N 0 0 193.246 0.904 20 30 ACEDRN C=CCCNC(=O)Cc1c[nH]cn1 912378873 630817934 /nfs/dbraw/zinc/81/79/34/630817934.db2.gz KRHPUUMBGQQLCZ-UHFFFAOYSA-N 0 0 179.223 0.645 20 30 ACEDRN N#CC1(C(=O)OCCO)CCCCC1 920671827 630818193 /nfs/dbraw/zinc/81/81/93/630818193.db2.gz LQNVCQJBHGMBJH-UHFFFAOYSA-N 0 0 197.234 0.996 20 30 ACEDRN C#CCCCNC(=O)O[C@H]1CNOC1 920747138 630818227 /nfs/dbraw/zinc/81/82/27/630818227.db2.gz SPLRJZYMZGMIIL-QMMMGPOBSA-N 0 0 198.222 0.029 20 30 ACEDRN C#CCNC(=O)c1cccc2n[nH]cc12 920430111 630818355 /nfs/dbraw/zinc/81/83/55/630818355.db2.gz KXROXXHOCVXTLT-UHFFFAOYSA-N 0 0 199.213 0.926 20 30 ACEDRN N#Cc1cc(N2CCOCN2)ccn1 912340287 630818463 /nfs/dbraw/zinc/81/84/63/630818463.db2.gz BYBCYLRLSTYAOY-UHFFFAOYSA-N 0 0 190.206 0.252 20 30 ACEDRN C#CC1(O)CN(c2ccnc(C#N)c2)C1 912359376 630818553 /nfs/dbraw/zinc/81/85/53/630818553.db2.gz NBPSQGQYNCMJEE-UHFFFAOYSA-N 0 0 199.213 0.138 20 30 ACEDRN Cc1cnn(CC(=O)NCCC#N)c1 920432069 630818808 /nfs/dbraw/zinc/81/88/08/630818808.db2.gz GKIUULKAYHBXTQ-UHFFFAOYSA-N 0 0 192.222 0.221 20 30 ACEDRN C=C1CN(C(=O)C[C@H]2CCC(=O)N2)C1 912448643 630818921 /nfs/dbraw/zinc/81/89/21/630818921.db2.gz WWPPQIFEHKFTSZ-MRVPVSSYSA-N 0 0 194.234 0.054 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)[C@@H](O)CC)C1 912445247 630818951 /nfs/dbraw/zinc/81/89/51/630818951.db2.gz GZQQSHJDFFJPEZ-BDAKNGLRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C1CN(C(=O)c2cnc(C)n2C)C1 912446329 630819073 /nfs/dbraw/zinc/81/90/73/630819073.db2.gz QJXUBNZGWYEESR-UHFFFAOYSA-N 0 0 191.234 0.741 20 30 ACEDRN Cc1n[nH]nc1NC(=O)C#CC1CC1 912468911 630819098 /nfs/dbraw/zinc/81/90/98/630819098.db2.gz HJTACEIJMCHYDT-UHFFFAOYSA-N 0 0 190.206 0.465 20 30 ACEDRN C=C1CN(C(=O)/C=C/COC)C1 912447732 630819106 /nfs/dbraw/zinc/81/91/06/630819106.db2.gz JXIFEKVNIMRRST-ONEGZZNKSA-N 0 0 167.208 0.587 20 30 ACEDRN C#CCONC(=O)/C=C(\C)Cl 912450261 630819119 /nfs/dbraw/zinc/81/91/19/630819119.db2.gz KXYDMLSEGMJRHB-AATRIKPKSA-N 0 0 173.599 0.810 20 30 ACEDRN C=CC(=O)N(C)CC(=O)N1CC(=C)C1 912445847 630819165 /nfs/dbraw/zinc/81/91/65/630819165.db2.gz NRVVJVPEVSXTTN-UHFFFAOYSA-N 0 0 194.234 0.029 20 30 ACEDRN C=C1CN(C(=O)C(C)(C)CO)C1 912448662 630819236 /nfs/dbraw/zinc/81/92/36/630819236.db2.gz XOUDPXKRJKXMTB-UHFFFAOYSA-N 0 0 169.224 0.403 20 30 ACEDRN C=C1CN(C(=O)[C@@](C)(O)C2CCC2)C1 912445458 630819305 /nfs/dbraw/zinc/81/93/05/630819305.db2.gz LBOFUZPEGCVLCL-NSHDSACASA-N 0 0 195.262 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@H]2CCCC(=O)N2)C1 912448715 630819416 /nfs/dbraw/zinc/81/94/16/630819416.db2.gz ZEAOFKIVULYRJP-MRVPVSSYSA-N 0 0 194.234 0.054 20 30 ACEDRN C=C1CN(C(=O)/C=C(\C)COC)C1 912445285 630819425 /nfs/dbraw/zinc/81/94/25/630819425.db2.gz ITYKICDLGYDOPY-XBXARRHUSA-N 0 0 181.235 0.978 20 30 ACEDRN C=C1CN(C(=O)c2c[nH]nc2CC)C1 912446436 630819479 /nfs/dbraw/zinc/81/94/79/630819479.db2.gz ROBVLEYZYAGZMJ-UHFFFAOYSA-N 0 0 191.234 0.984 20 30 ACEDRN C=C1CN(C(=O)Cc2ncc[nH]2)C1 912446632 630819501 /nfs/dbraw/zinc/81/95/01/630819501.db2.gz VZKSYDSPJVTZRJ-UHFFFAOYSA-N 0 0 177.207 0.351 20 30 ACEDRN C=C1CN(C(=O)[C@@]2(O)CCSC2)C1 912447567 630819524 /nfs/dbraw/zinc/81/95/24/630819524.db2.gz GRWROQZSDJAZNQ-SECBINFHSA-N 0 0 199.275 0.253 20 30 ACEDRN C=C1CN(C(=O)[C@H](O)C(C)C)C1 912445329 630819541 /nfs/dbraw/zinc/81/95/41/630819541.db2.gz JXDXTAIALYALGD-MRVPVSSYSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C1CN(C(=O)[C@](C)(O)CCC)C1 912448676 630819636 /nfs/dbraw/zinc/81/96/36/630819636.db2.gz YBSRYBRFWMQDBO-SNVBAGLBSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@H](O)C2CC2)C1 912447985 630819671 /nfs/dbraw/zinc/81/96/71/630819671.db2.gz NJIFRNCTFYJSNL-QMMMGPOBSA-N 0 0 167.208 0.156 20 30 ACEDRN C=C1CN(C(=O)c2nnc(C)s2)C1 912445597 630819693 /nfs/dbraw/zinc/81/96/93/630819693.db2.gz MIWOELDLGFKZET-UHFFFAOYSA-N 0 0 195.247 0.859 20 30 ACEDRN C=C1CN(C(=O)C[C@@H]2CCC(=O)N2)C1 912448644 630819706 /nfs/dbraw/zinc/81/97/06/630819706.db2.gz WWPPQIFEHKFTSZ-QMMMGPOBSA-N 0 0 194.234 0.054 20 30 ACEDRN C=C1CN(C(=O)CC(=O)OCC)C1 912446282 630819729 /nfs/dbraw/zinc/81/97/29/630819729.db2.gz OVKDQFHKBNFRLL-UHFFFAOYSA-N 0 0 183.207 0.338 20 30 ACEDRN C=C1CN(C(=O)[C@@H](O)C(C)C)C1 912445330 630819743 /nfs/dbraw/zinc/81/97/43/630819743.db2.gz JXDXTAIALYALGD-QMMMGPOBSA-N 0 0 169.224 0.402 20 30 ACEDRN C=C1CN(C(=O)C[C@@H](O)CCC)C1 912447049 630819752 /nfs/dbraw/zinc/81/97/52/630819752.db2.gz ABHRRJVVTJDSJR-VIFPVBQESA-N 0 0 183.251 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@H](O)C(C)(C)C)C1 912447673 630819798 /nfs/dbraw/zinc/81/97/98/630819798.db2.gz ISLCTIQIOWZGKJ-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C1CN(C(=O)[C@H]2[C@H]3C(=O)CC[C@H]32)C1 912446413 630819814 /nfs/dbraw/zinc/81/98/14/630819814.db2.gz QWLDYYRBRVIULN-SZEHBUNVSA-N 0 0 191.230 0.610 20 30 ACEDRN C=C1CN(C(=O)/C=C\COC)C1 912447731 630819817 /nfs/dbraw/zinc/81/98/17/630819817.db2.gz JXIFEKVNIMRRST-ARJAWSKDSA-N 0 0 167.208 0.587 20 30 ACEDRN C=C1CN(C(=O)c2csc(=O)[nH]2)C1 912447617 630819854 /nfs/dbraw/zinc/81/98/54/630819854.db2.gz HDFJDLMDHSLWPV-UHFFFAOYSA-N 0 0 196.231 0.861 20 30 ACEDRN C#CCONC(=O)/C=C(/C)Cl 912450262 630819868 /nfs/dbraw/zinc/81/98/68/630819868.db2.gz KXYDMLSEGMJRHB-WAYWQWQTSA-N 0 0 173.599 0.810 20 30 ACEDRN C=C1CN(C(=O)C2=COCC2)C1 912448723 630819877 /nfs/dbraw/zinc/81/98/77/630819877.db2.gz ZHVGTXWULGDLEW-UHFFFAOYSA-N 0 0 165.192 0.689 20 30 ACEDRN C=C1CN(C(=O)/C=C(/C)COC)C1 912445286 630819909 /nfs/dbraw/zinc/81/99/09/630819909.db2.gz ITYKICDLGYDOPY-YWEYNIOJSA-N 0 0 181.235 0.978 20 30 ACEDRN C=C1CN(C(=O)CCC(=O)NCC)C1 912447758 630819922 /nfs/dbraw/zinc/81/99/22/630819922.db2.gz KNQROXVOCJRDLW-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=C1CN(C(=O)[C@H](C)[C@H](O)CC)C1 912445250 630819944 /nfs/dbraw/zinc/81/99/44/630819944.db2.gz GZQQSHJDFFJPEZ-RKDXNWHRSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C1CN(C(=O)[C@@](C)(O)CCC)C1 912448675 630819959 /nfs/dbraw/zinc/81/99/59/630819959.db2.gz YBSRYBRFWMQDBO-JTQLQIEISA-N 0 0 183.251 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)[C@@H](O)CC)C1 912445249 630820007 /nfs/dbraw/zinc/82/00/07/630820007.db2.gz GZQQSHJDFFJPEZ-IUCAKERBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C1CN(C(=O)Cn2ccnc2C)C1 912446628 630820016 /nfs/dbraw/zinc/82/00/16/630820016.db2.gz VXLAMSHNQHVTDL-UHFFFAOYSA-N 0 0 191.234 0.590 20 30 ACEDRN C=C1CN(C(=O)[C@H](O)C(C)(C)C)C1 912447674 630820049 /nfs/dbraw/zinc/82/00/49/630820049.db2.gz ISLCTIQIOWZGKJ-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C1CN(C(=O)[C@H](O)C2CC2)C1 912447984 630820058 /nfs/dbraw/zinc/82/00/58/630820058.db2.gz NJIFRNCTFYJSNL-MRVPVSSYSA-N 0 0 167.208 0.156 20 30 ACEDRN C=CC(=O)NCCC(=O)N1CC(=C)C1 912447177 630820063 /nfs/dbraw/zinc/82/00/63/630820063.db2.gz CXNDJYWXLJLFTR-UHFFFAOYSA-N 0 0 194.234 0.077 20 30 ACEDRN C=C1CN(C(=O)c2[nH]c(=O)[nH]c2C)C1 912445825 630820087 /nfs/dbraw/zinc/82/00/87/630820087.db2.gz NCKDPJVIQUBSRY-UHFFFAOYSA-N 0 0 193.206 0.436 20 30 ACEDRN C=C1CN(C(=O)C[C@H](O)CCC)C1 912447048 630820091 /nfs/dbraw/zinc/82/00/91/630820091.db2.gz ABHRRJVVTJDSJR-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C1CN(C(=O)Cc2cnc[nH]2)C1 912445776 630820111 /nfs/dbraw/zinc/82/01/11/630820111.db2.gz GNANCPHOVDAPDT-UHFFFAOYSA-N 0 0 177.207 0.351 20 30 ACEDRN C=C1CN(C(=O)Cc2nonc2C)C1 912446204 630820229 /nfs/dbraw/zinc/82/02/29/630820229.db2.gz RRYSBPUEKSQLIV-UHFFFAOYSA-N 0 0 193.206 0.319 20 30 ACEDRN N#CCOC(=O)c1cccc(CO)c1 921223901 630820283 /nfs/dbraw/zinc/82/02/83/630820283.db2.gz LLVXNLJOFGQERE-UHFFFAOYSA-N 0 0 191.186 0.859 20 30 ACEDRN C=C1CN(C(=O)CCC(C)(C)O)C1 912448020 630820326 /nfs/dbraw/zinc/82/03/26/630820326.db2.gz OYZRVCAEPJKKPW-UHFFFAOYSA-N 0 0 183.251 0.936 20 30 ACEDRN C=C1CN(C(=O)[C@@](C)(O)C2CC2)C1 912445203 630820390 /nfs/dbraw/zinc/82/03/90/630820390.db2.gz GZGJQAHLDDRHKQ-JTQLQIEISA-N 0 0 181.235 0.546 20 30 ACEDRN C=C1CN(C(=O)CCCC(=O)NC)C1 912447107 630820423 /nfs/dbraw/zinc/82/04/23/630820423.db2.gz BLSQDTHHSOQHEC-UHFFFAOYSA-N 0 0 196.250 0.301 20 30 ACEDRN C=C1CN(C(=O)C2(C(=O)OC)CC2)C1 912448674 630820475 /nfs/dbraw/zinc/82/04/75/630820475.db2.gz YAIAFQSALWFWIT-UHFFFAOYSA-N 0 0 195.218 0.338 20 30 ACEDRN C=C1CN(C(=O)Cc2cc(C)on2)C1 912447987 630820479 /nfs/dbraw/zinc/82/04/79/630820479.db2.gz NKKQSRGFPCMCIF-UHFFFAOYSA-N 0 0 192.218 0.924 20 30 ACEDRN C=C1CN(C(=O)[C@@H](CC)CO)C1 912445270 630820484 /nfs/dbraw/zinc/82/04/84/630820484.db2.gz IGQUEKKRYUAHIG-QMMMGPOBSA-N 0 0 169.224 0.403 20 30 ACEDRN C=C1CN(C(=O)CSCC#N)C1 912445863 630820501 /nfs/dbraw/zinc/82/05/01/630820501.db2.gz IRWCEOFXGDKMBZ-UHFFFAOYSA-N 0 0 182.248 0.642 20 30 ACEDRN C=C1CN(C(=O)[C@@H]2[C@H]3CCC(=O)[C@H]32)C1 912446415 630820545 /nfs/dbraw/zinc/82/05/45/630820545.db2.gz QWLDYYRBRVIULN-UJNFCWOMSA-N 0 0 191.230 0.610 20 30 ACEDRN C=C1CN(C(=O)[C@@H](C)[C@H](O)CC)C1 912445248 630820548 /nfs/dbraw/zinc/82/05/48/630820548.db2.gz GZQQSHJDFFJPEZ-DTWKUNHWSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C1CN(C(=O)[C@]2(O)CCSC2)C1 912447576 630820565 /nfs/dbraw/zinc/82/05/65/630820565.db2.gz GRWROQZSDJAZNQ-VIFPVBQESA-N 0 0 199.275 0.253 20 30 ACEDRN C=C1CN(C(=O)[C@](C)(O)C2CC2)C1 912445242 630820574 /nfs/dbraw/zinc/82/05/74/630820574.db2.gz GZGJQAHLDDRHKQ-SNVBAGLBSA-N 0 0 181.235 0.546 20 30 ACEDRN C=C1CN(C(=O)C2(C(N)=O)CCC2)C1 912448037 630820530 /nfs/dbraw/zinc/82/05/30/630820530.db2.gz PMYYAOYYAJZAQX-UHFFFAOYSA-N 0 0 194.234 0.040 20 30 ACEDRN C=C1CN(C(=O)C(=O)C(C)(C)C)C1 912447737 630820535 /nfs/dbraw/zinc/82/05/35/630820535.db2.gz KFENXXLASFVMKM-UHFFFAOYSA-N 0 0 181.235 1.000 20 30 ACEDRN C=C1CN(C(=O)[C@H](CC)CO)C1 912445269 630820632 /nfs/dbraw/zinc/82/06/32/630820632.db2.gz IGQUEKKRYUAHIG-MRVPVSSYSA-N 0 0 169.224 0.403 20 30 ACEDRN C=C1CN(C(=O)[C@](C)(O)C2CCC2)C1 912445457 630820649 /nfs/dbraw/zinc/82/06/49/630820649.db2.gz LBOFUZPEGCVLCL-LLVKDONJSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C1CN(C(=O)Cc2[nH]cnc2C)C1 912447759 630820655 /nfs/dbraw/zinc/82/06/55/630820655.db2.gz KNVKOKACFQXPQF-UHFFFAOYSA-N 0 0 191.234 0.659 20 30 ACEDRN C#CCONC(=O)c1cnc(C)n1C 912450280 630820705 /nfs/dbraw/zinc/82/07/05/630820705.db2.gz LUHLHRGTIOSGKW-UHFFFAOYSA-N 0 0 193.206 0.023 20 30 ACEDRN C=C1CN(C(=O)C(C)(C)NC(C)=O)C1 912448011 630820753 /nfs/dbraw/zinc/82/07/53/630820753.db2.gz OMGUTOINZFZROC-UHFFFAOYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C1CN(C(=O)Cc2nnc(C)[nH]2)C1 912446921 630820793 /nfs/dbraw/zinc/82/07/93/630820793.db2.gz WMGBCHYQQUVHSS-UHFFFAOYSA-N 0 0 192.222 0.054 20 30 ACEDRN C=C1CN(C(=O)C#CC2CC2)C1 912445899 630820820 /nfs/dbraw/zinc/82/08/20/630820820.db2.gz OTNOLHHCURVQSH-UHFFFAOYSA-N 0 0 161.204 0.798 20 30 ACEDRN C=C1CN(C(=O)CSCC(C)=O)C1 912448710 630820839 /nfs/dbraw/zinc/82/08/39/630820839.db2.gz ZAFRVRPBNJBADK-UHFFFAOYSA-N 0 0 199.275 0.707 20 30 ACEDRN C=C1CN(C(=O)C2(O)CCC2)C1 912448075 630820844 /nfs/dbraw/zinc/82/08/44/630820844.db2.gz QUTYFICCGNEWAC-UHFFFAOYSA-N 0 0 167.208 0.300 20 30 ACEDRN C#CCNC(=O)NCCOCCCC 921253334 630820900 /nfs/dbraw/zinc/82/09/00/630820900.db2.gz NUDMKIKQEVBIKP-UHFFFAOYSA-N 0 0 198.266 0.736 20 30 ACEDRN Cc1cc(OCC(=O)OCC#N)no1 921159018 630821067 /nfs/dbraw/zinc/82/10/67/630821067.db2.gz FAHGHQSKADMMQA-UHFFFAOYSA-N 0 0 196.162 0.429 20 30 ACEDRN CNC(=O)C/N=C\c1ccccc1O 920943715 630821098 /nfs/dbraw/zinc/82/10/98/630821098.db2.gz FJDYTYMRZGQSEJ-SDQBBNPISA-N 0 0 192.218 0.557 20 30 ACEDRN C#CC/N=C\c1ccc(O)c(O)c1O 920944969 630821133 /nfs/dbraw/zinc/82/11/33/630821133.db2.gz XUWQTRZQIQPCAY-WDZFZDKYSA-N 0 0 191.186 0.856 20 30 ACEDRN C[C@@H](OCC1CC1)C(=O)NCCC#N 920821210 630821137 /nfs/dbraw/zinc/82/11/37/630821137.db2.gz ZEVFUMCIRFIKDX-MRVPVSSYSA-N 0 0 196.250 0.831 20 30 ACEDRN O=C(C#CC1CC1)NC1CSC1 912630607 630821150 /nfs/dbraw/zinc/82/11/50/630821150.db2.gz OPPACSAOIXYMFM-UHFFFAOYSA-N 0 0 181.260 0.631 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCN(C)C(=O)C1 912704595 630821179 /nfs/dbraw/zinc/82/11/79/630821179.db2.gz PHDUSHXAEYDCOU-MRVPVSSYSA-N 0 0 195.218 0.031 20 30 ACEDRN Cc1n[nH]nc1NC(=O)C#CC(C)C 912470756 630821597 /nfs/dbraw/zinc/82/15/97/630821597.db2.gz XGFMWTRHYMJVGV-UHFFFAOYSA-N 0 0 192.222 0.711 20 30 ACEDRN C#CCOC(=O)[C@H]1CCN(C)C(=O)C1 912704596 630821650 /nfs/dbraw/zinc/82/16/50/630821650.db2.gz PHDUSHXAEYDCOU-QMMMGPOBSA-N 0 0 195.218 0.031 20 30 ACEDRN C=CCCO[N-]C(=O)Cc1c[nH]c[nH+]1 912628377 630821703 /nfs/dbraw/zinc/82/17/03/630821703.db2.gz ZWULUDFDZJHOPA-UHFFFAOYSA-N 0 0 195.222 0.576 20 30 ACEDRN COc1ncccc1C(=O)OCC#N 912676321 630821793 /nfs/dbraw/zinc/82/17/93/630821793.db2.gz KJSVLALKDRKGFK-UHFFFAOYSA-N 0 0 192.174 0.771 20 30 ACEDRN C#CCNC(=O)CCCn1ccnc1 921056193 630821811 /nfs/dbraw/zinc/82/18/11/630821811.db2.gz RIDHOCOYGOIXFT-UHFFFAOYSA-N 0 0 191.234 0.413 20 30 ACEDRN N#Cc1ccc(C=NNCCO)cc1 920954017 630821906 /nfs/dbraw/zinc/82/19/06/630821906.db2.gz UQKHHLCCXVDOKS-UHFFFAOYSA-N 0 0 189.218 0.474 20 30 ACEDRN CNC(=O)C/N=C/c1ccccc1O 920943716 630821976 /nfs/dbraw/zinc/82/19/76/630821976.db2.gz FJDYTYMRZGQSEJ-WUXMJOGZSA-N 0 0 192.218 0.557 20 30 ACEDRN CC#CC(=O)NC1CSC1 912631812 630822023 /nfs/dbraw/zinc/82/20/23/630822023.db2.gz UBPITWYRNPMHEM-UHFFFAOYSA-N 0 0 155.222 0.241 20 30 ACEDRN C#CCOC(=O)c1cccnc1OC 912677914 630822079 /nfs/dbraw/zinc/82/20/79/630822079.db2.gz MADBAEUUKUSKMB-UHFFFAOYSA-N 0 0 191.186 0.880 20 30 ACEDRN C[C@H](OCC1CC1)C(=O)NCCC#N 920821211 630822150 /nfs/dbraw/zinc/82/21/50/630822150.db2.gz ZEVFUMCIRFIKDX-QMMMGPOBSA-N 0 0 196.250 0.831 20 30 ACEDRN C#CC/N=C/c1ccc(O)c(O)c1O 920944968 630822154 /nfs/dbraw/zinc/82/21/54/630822154.db2.gz XUWQTRZQIQPCAY-IZZDOVSWSA-N 0 0 191.186 0.856 20 30 ACEDRN CC(C)C#CC(=O)NC1CSC1 912629699 630822222 /nfs/dbraw/zinc/82/22/22/630822222.db2.gz DATWBUFQLNXQDY-UHFFFAOYSA-N 0 0 183.276 0.877 20 30 ACEDRN CC#CC(=O)Nc1n[nH]nc1C 912469489 630822244 /nfs/dbraw/zinc/82/22/44/630822244.db2.gz MIXOASSMQSISRU-UHFFFAOYSA-N 0 0 164.168 0.075 20 30 ACEDRN C#CCCN1CCN(C(=O)CC)CC1 920766664 630822354 /nfs/dbraw/zinc/82/23/54/630822354.db2.gz CKCALLRYFQMLAC-UHFFFAOYSA-N 0 0 194.278 0.564 20 30 ACEDRN Cc1ccn2cc(C(=O)NO)nc2c1 921232433 630823084 /nfs/dbraw/zinc/82/30/84/630823084.db2.gz FROPQCOWOLNTQE-UHFFFAOYSA-N 0 0 191.190 0.762 20 30 ACEDRN CC(=NNCCO)c1ccc(O)cc1 920947095 630823196 /nfs/dbraw/zinc/82/31/96/630823196.db2.gz ANROUOODXZFKCI-UHFFFAOYSA-N 0 0 194.234 0.698 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)c1cn[nH]n1 233294310 630824071 /nfs/dbraw/zinc/82/40/71/630824071.db2.gz BSWRWAIBGIKFAK-ZETCQYMHSA-N 0 0 192.222 0.336 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C(/C)Cl 912717362 630824185 /nfs/dbraw/zinc/82/41/85/630824185.db2.gz VTNBCRHGBAZMHU-FXXDRWHHSA-N 0 0 189.642 0.792 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CCOC 233295070 630824353 /nfs/dbraw/zinc/82/43/53/630824353.db2.gz RJQAFLJCXKWWGP-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN c1cnc(N=NC[C@H]2CCOC2)nc1 912975314 630824455 /nfs/dbraw/zinc/82/44/55/630824455.db2.gz ZEGBFPVOUPOPPF-MRVPVSSYSA-N 0 0 192.222 0.911 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CC#N 233294867 630824465 /nfs/dbraw/zinc/82/44/65/630824465.db2.gz MTJDZQDURUJFKX-QMMMGPOBSA-N 0 0 164.208 0.818 20 30 ACEDRN c1cnc(N=NC[C@H]2CCOC2)cn1 912961504 630824560 /nfs/dbraw/zinc/82/45/60/630824560.db2.gz AZHRHICRZMVKHA-MRVPVSSYSA-N 0 0 192.222 0.911 20 30 ACEDRN CON(C)c1nnc(C)c(C)c1C#N 913029519 630824573 /nfs/dbraw/zinc/82/45/73/630824573.db2.gz TXODSSXVNDFVRW-UHFFFAOYSA-N 0 0 192.222 0.963 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)CNC(C)=O 233295267 630824584 /nfs/dbraw/zinc/82/45/84/630824584.db2.gz BJKPSDXMLQNJDK-VIFPVBQESA-N 0 0 196.250 0.041 20 30 ACEDRN C#C[C@@H](CCC)NS(=O)(=O)CC 233294549 630824726 /nfs/dbraw/zinc/82/47/26/630824726.db2.gz RYSQIUMDKYNJFW-QMMMGPOBSA-N 0 0 189.280 0.728 20 30 ACEDRN c1cnc(N=NC[C@@H]2CCOC2)cn1 912961510 630824745 /nfs/dbraw/zinc/82/47/45/630824745.db2.gz AZHRHICRZMVKHA-QMMMGPOBSA-N 0 0 192.222 0.911 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)c1ccn[nH]1 233294800 630824981 /nfs/dbraw/zinc/82/49/81/630824981.db2.gz VHHJVSWMGNYGKK-QMMMGPOBSA-N 0 0 191.234 0.941 20 30 ACEDRN c1cnc(N=NC[C@@H]2CCOC2)nc1 912975315 630825045 /nfs/dbraw/zinc/82/50/45/630825045.db2.gz ZEGBFPVOUPOPPF-QMMMGPOBSA-N 0 0 192.222 0.911 20 30 ACEDRN CC#CC(=O)N(CCC)CCO 233015398 630825288 /nfs/dbraw/zinc/82/52/88/630825288.db2.gz KYZOCQWADMIOJC-UHFFFAOYSA-N 0 0 169.224 0.241 20 30 ACEDRN C=C[C@H](CO)NC(=O)/C=C(\C)Cl 912717363 630825326 /nfs/dbraw/zinc/82/53/26/630825326.db2.gz VTNBCRHGBAZMHU-PTYLAXBQSA-N 0 0 189.642 0.792 20 30 ACEDRN CC#CC(=O)NCCc1cnoc1 912775858 630825310 /nfs/dbraw/zinc/82/53/10/630825310.db2.gz JAOINFMUPZXFCF-UHFFFAOYSA-N 0 0 178.191 0.357 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H]1CCOC1 233294041 630825464 /nfs/dbraw/zinc/82/54/64/630825464.db2.gz JCPCZRFSIVFPPH-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N(CCC)CC(=O)OC 233051520 630825522 /nfs/dbraw/zinc/82/55/22/630825522.db2.gz JUNFAKIUAVSUBY-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C#C[C@@H](CC)NS(=O)(=O)CCC 233262189 630825527 /nfs/dbraw/zinc/82/55/27/630825527.db2.gz ZCMDIJJGFFXKOO-QMMMGPOBSA-N 0 0 189.280 0.728 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)C(C)(C)O 233294600 630825639 /nfs/dbraw/zinc/82/56/39/630825639.db2.gz XOABVLJBWGEIRK-QMMMGPOBSA-N 0 0 183.251 0.675 20 30 ACEDRN C#C[C@H](CC)NS(=O)(=O)CCC 233261422 630825707 /nfs/dbraw/zinc/82/57/07/630825707.db2.gz ZCMDIJJGFFXKOO-MRVPVSSYSA-N 0 0 189.280 0.728 20 30 ACEDRN C#C[C@H](CC)NC(=O)COCCC 233218776 630826129 /nfs/dbraw/zinc/82/61/29/630826129.db2.gz ZTBACVHWDAIFCO-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CC#CC(=O)N(CCO)CCCC 233005284 630826141 /nfs/dbraw/zinc/82/61/41/630826141.db2.gz ZVUZGPIZOJJLCU-UHFFFAOYSA-N 0 0 183.251 0.631 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@H](C)OC 233293924 630826357 /nfs/dbraw/zinc/82/63/57/630826357.db2.gz FUWRWCPVMZXFOY-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COCCC 233219440 630826399 /nfs/dbraw/zinc/82/63/99/630826399.db2.gz ZTBACVHWDAIFCO-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)COCC 233295301 630826406 /nfs/dbraw/zinc/82/64/06/630826406.db2.gz PSDFKPAFGGPAMD-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)[C@@H]1CCOC1 233293738 630826462 /nfs/dbraw/zinc/82/64/62/630826462.db2.gz JCPCZRFSIVFPPH-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN C=CCOC(=O)[C@H]1CCN(C)C(=O)C1 913297397 630826728 /nfs/dbraw/zinc/82/67/28/630826728.db2.gz VGWMVHULLRDMCW-QMMMGPOBSA-N 0 0 197.234 0.584 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CCOC 233357219 630826866 /nfs/dbraw/zinc/82/68/66/630826866.db2.gz RJQAFLJCXKWWGP-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](CCC)NC(=O)COCC 233357363 630826901 /nfs/dbraw/zinc/82/69/01/630826901.db2.gz PSDFKPAFGGPAMD-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN CCN(CC#N)C(=O)C(F)F 233461122 630827120 /nfs/dbraw/zinc/82/71/20/630827120.db2.gz WITYEPWBCOBCMA-UHFFFAOYSA-N 0 0 162.139 0.624 20 30 ACEDRN C#CCNC(=O)c1cc(CCC)n[nH]1 913173892 630827306 /nfs/dbraw/zinc/82/73/06/630827306.db2.gz DDUAWKOXALLQFK-UHFFFAOYSA-N 0 0 191.234 0.725 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CNC(C)=O 233357338 630827424 /nfs/dbraw/zinc/82/74/24/630827424.db2.gz BJKPSDXMLQNJDK-SECBINFHSA-N 0 0 196.250 0.041 20 30 ACEDRN CC#CC(=O)N[C@H](C)C(=O)OCC 233691349 630827439 /nfs/dbraw/zinc/82/74/39/630827439.db2.gz OPDVPMVHFCAQDG-SSDOTTSWSA-N 0 0 183.207 0.078 20 30 ACEDRN CC#CC(=O)NCCC(=O)OCC 233657180 630827701 /nfs/dbraw/zinc/82/77/01/630827701.db2.gz PJZNJKRKLQTHHR-UHFFFAOYSA-N 0 0 183.207 0.079 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCOCC 233719079 630827787 /nfs/dbraw/zinc/82/77/87/630827787.db2.gz OVHLBSIQUDSMFC-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H](C)OC 233357051 630827875 /nfs/dbraw/zinc/82/78/75/630827875.db2.gz FUWRWCPVMZXFOY-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN CC#CC(=O)N(CC)CC(=O)OCC 233664847 630827960 /nfs/dbraw/zinc/82/79/60/630827960.db2.gz KWORFBRYOIIAPC-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C#C[C@H](CCC)NC(=O)CC#N 233357094 630827966 /nfs/dbraw/zinc/82/79/66/630827966.db2.gz MTJDZQDURUJFKX-MRVPVSSYSA-N 0 0 164.208 0.818 20 30 ACEDRN CC#CC(=O)NC[C@@H](O)CCC 233383018 630827981 /nfs/dbraw/zinc/82/79/81/630827981.db2.gz XZSGRCQSMNISEI-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCN(CC)C(=O)c1cncn1C 233449951 630828000 /nfs/dbraw/zinc/82/80/00/630828000.db2.gz SYXUEYTVNSADSI-UHFFFAOYSA-N 0 0 191.234 0.515 20 30 ACEDRN C#C[C@H](CCC)NC(=O)c1cn[nH]c1 233355817 630828020 /nfs/dbraw/zinc/82/80/20/630828020.db2.gz SAVZGILXCNEYRR-SECBINFHSA-N 0 0 191.234 0.941 20 30 ACEDRN C#C[C@H](CCC)NS(=O)(=O)CC 233357336 630828065 /nfs/dbraw/zinc/82/80/65/630828065.db2.gz RYSQIUMDKYNJFW-MRVPVSSYSA-N 0 0 189.280 0.728 20 30 ACEDRN CC#CC(=O)N(CC)CC(C)(C)O 233447971 630828079 /nfs/dbraw/zinc/82/80/79/630828079.db2.gz CPVZMNBCSALCAJ-UHFFFAOYSA-N 0 0 183.251 0.629 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H](C)OC 233356718 630828205 /nfs/dbraw/zinc/82/82/05/630828205.db2.gz FUWRWCPVMZXFOY-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](CCC)NC(=O)c1ccn[nH]1 233357931 630828300 /nfs/dbraw/zinc/82/83/00/630828300.db2.gz VHHJVSWMGNYGKK-MRVPVSSYSA-N 0 0 191.234 0.941 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@@H]1CCOC1 233356858 630828354 /nfs/dbraw/zinc/82/83/54/630828354.db2.gz JCPCZRFSIVFPPH-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C#C[C@H](CCC)NC(=O)COC 233357357 630828444 /nfs/dbraw/zinc/82/84/44/630828444.db2.gz QWZIOZLIOCZROX-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C=CCOC(=O)[C@@H]1CCN(C)C(=O)C1 913297396 630828482 /nfs/dbraw/zinc/82/84/82/630828482.db2.gz VGWMVHULLRDMCW-MRVPVSSYSA-N 0 0 197.234 0.584 20 30 ACEDRN C#C[C@H](CCC)NC(=O)C(C)(C)O 233356920 630828575 /nfs/dbraw/zinc/82/85/75/630828575.db2.gz XOABVLJBWGEIRK-MRVPVSSYSA-N 0 0 183.251 0.675 20 30 ACEDRN C#C[C@H](CCC)NC(=O)[C@H]1CCOC1 233357201 630828739 /nfs/dbraw/zinc/82/87/39/630828739.db2.gz JCPCZRFSIVFPPH-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN C#CCN(CC)C(=O)C#CC 233441434 630828884 /nfs/dbraw/zinc/82/88/84/630828884.db2.gz OERUPYGQERUOEH-UHFFFAOYSA-N 0 0 149.193 0.491 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCOCC 233719985 630828929 /nfs/dbraw/zinc/82/89/29/630828929.db2.gz OVHLBSIQUDSMFC-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](CCC)NC(=O)c1cn[nH]n1 233357474 630829176 /nfs/dbraw/zinc/82/91/76/630829176.db2.gz BSWRWAIBGIKFAK-SSDOTTSWSA-N 0 0 192.222 0.336 20 30 ACEDRN N#CCOC(=O)c1cc(C2CC2)[nH]n1 913348986 630829356 /nfs/dbraw/zinc/82/93/56/630829356.db2.gz GCYLADZJAXNGDF-UHFFFAOYSA-N 0 0 191.190 0.967 20 30 ACEDRN C#CCNC(=O)c1cc(C2CC2)n[nH]1 913470955 630829555 /nfs/dbraw/zinc/82/95/55/630829555.db2.gz KIXVJYIMLSOPIW-UHFFFAOYSA-N 0 0 189.218 0.650 20 30 ACEDRN CC#CC(=O)N(C)CCC(=O)OCC 233679333 630829556 /nfs/dbraw/zinc/82/95/56/630829556.db2.gz YTDGKESQANEDBU-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C#C[C@@H](CC)NS(=O)(=O)C1CC1 233894181 630830063 /nfs/dbraw/zinc/83/00/63/630830063.db2.gz ZSQQJTGXPQMNGQ-ZETCQYMHSA-N 0 0 187.264 0.480 20 30 ACEDRN C#CCNC(=O)c1ccnc(F)c1F 164092034 630830100 /nfs/dbraw/zinc/83/01/00/630830100.db2.gz YJWWYWGHEISZOJ-UHFFFAOYSA-N 0 0 196.156 0.723 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](C)OC 233889099 630830477 /nfs/dbraw/zinc/83/04/77/630830477.db2.gz VLHVPXBYHIYVTA-YUMQZZPRSA-N 0 0 169.224 0.549 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCCOC 233905769 630830608 /nfs/dbraw/zinc/83/06/08/630830608.db2.gz VEMMZKFNRRVVRC-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)Cn1cccn1 233888061 630830860 /nfs/dbraw/zinc/83/08/60/630830860.db2.gz HEHGNBVCPIBUAL-VIFPVBQESA-N 0 0 191.234 0.411 20 30 ACEDRN CC#CC(=O)NC[C@@H](CC)CCO 233868386 630830893 /nfs/dbraw/zinc/83/08/93/630830893.db2.gz RLIJJNILGWQKPB-VIFPVBQESA-N 0 0 183.251 0.535 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COCCOC 233907629 630830931 /nfs/dbraw/zinc/83/09/31/630830931.db2.gz QSIRHJUAXNFFIF-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](C)OC 233898614 630830981 /nfs/dbraw/zinc/83/09/81/630830981.db2.gz VLHVPXBYHIYVTA-SFYZADRCSA-N 0 0 169.224 0.549 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCOC 233906064 630831002 /nfs/dbraw/zinc/83/10/02/630831002.db2.gz IVOQOPMCSBFCGY-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CC#CC(=O)N[C@@](C)(CC)CCO 233954198 630831037 /nfs/dbraw/zinc/83/10/37/630831037.db2.gz JPCAPOUWXCPPEE-JTQLQIEISA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC(=O)NCC[C@H](O)CC 233902550 630831108 /nfs/dbraw/zinc/83/11/08/630831108.db2.gz GFBFWXXABJLZRT-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCNC(=O)CC[C@H](C)OC 164079317 630831389 /nfs/dbraw/zinc/83/13/89/630831389.db2.gz LOQFKSJNNXENLN-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN CON(C)C(=O)c1ccc(C#N)cn1 238347521 630831665 /nfs/dbraw/zinc/83/16/65/630831665.db2.gz KJJBXNFFDYGUPK-UHFFFAOYSA-N 0 0 191.190 0.587 20 30 ACEDRN C#CCNC(=O)COCCC 222221693 630831760 /nfs/dbraw/zinc/83/17/60/630831760.db2.gz ZYRWAUHWDAZWLE-UHFFFAOYSA-N 0 0 155.197 0.162 20 30 ACEDRN C#Cc1ccc(C(=O)N(C)OC)cn1 238347486 630831950 /nfs/dbraw/zinc/83/19/50/630831950.db2.gz MRONRIPKQDGMSG-UHFFFAOYSA-N 0 0 190.202 0.696 20 30 ACEDRN C#CCN(CC)C(=O)COCCC 222240210 630832171 /nfs/dbraw/zinc/83/21/71/630832171.db2.gz VGPHPTVGJPGXRB-UHFFFAOYSA-N 0 0 183.251 0.895 20 30 ACEDRN C#CCN(C)C(=O)[C@H](C)OC 163927214 630832231 /nfs/dbraw/zinc/83/22/31/630832231.db2.gz NOFYFOKQAPBCTJ-ZETCQYMHSA-N 0 0 155.197 0.113 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](C)OC 163927336 630832636 /nfs/dbraw/zinc/83/26/36/630832636.db2.gz NOFYFOKQAPBCTJ-SSDOTTSWSA-N 0 0 155.197 0.113 20 30 ACEDRN C#CCNC(=O)COCC(F)(F)F 222597408 630835128 /nfs/dbraw/zinc/83/51/28/630835128.db2.gz MQEBTGPHHVXVTO-UHFFFAOYSA-N 0 0 195.140 0.315 20 30 ACEDRN COC1CN(c2ncccc2C#N)C1 238812167 630833263 /nfs/dbraw/zinc/83/32/63/630833263.db2.gz AOMUIPFZNBFAHF-UHFFFAOYSA-N 0 0 189.218 0.788 20 30 ACEDRN COC1CN(c2cccc(C#N)n2)C1 238835229 630833106 /nfs/dbraw/zinc/83/31/06/630833106.db2.gz GOQHYHADZGPWPQ-UHFFFAOYSA-N 0 0 189.218 0.788 20 30 ACEDRN N#CCOC(=O)c1cccc(O)c1O 238723615 630833158 /nfs/dbraw/zinc/83/31/58/630833158.db2.gz MMAKRQJLKITRNP-UHFFFAOYSA-N 0 0 193.158 0.778 20 30 ACEDRN COC1CN(c2ccc(C#N)cn2)C1 238873325 630833171 /nfs/dbraw/zinc/83/31/71/630833171.db2.gz NKYXCIOCWLTNCB-UHFFFAOYSA-N 0 0 189.218 0.788 20 30 ACEDRN CCC(C)=NNC(=S)NC 263605470 630833396 /nfs/dbraw/zinc/83/33/96/630833396.db2.gz PUBZJLXCNZQKDB-UHFFFAOYSA-N 0 0 159.258 0.866 20 30 ACEDRN O=C(Cc1ccc(O)c(F)c1)NO 238710640 630833786 /nfs/dbraw/zinc/83/37/86/630833786.db2.gz NIGDFWZNPMBOAY-UHFFFAOYSA-N 0 0 185.154 0.579 20 30 ACEDRN C=C(Cl)COC(=O)CO 238686980 630833944 /nfs/dbraw/zinc/83/39/44/630833944.db2.gz POWVNASVBOVKOO-UHFFFAOYSA-N 0 0 150.561 0.274 20 30 ACEDRN O=C(NO)c1ccc2c(c1)CCO2 55460770 630834320 /nfs/dbraw/zinc/83/43/20/630834320.db2.gz SRABGCJYXCWSEZ-UHFFFAOYSA-N 0 0 179.175 0.741 20 30 ACEDRN C#CCNC(=O)COC(C)(C)C 156786241 630835357 /nfs/dbraw/zinc/83/53/57/630835357.db2.gz LYCFDQLJQOLSAZ-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#CCCn1cnc(C#N)c1C#N 164683682 630836047 /nfs/dbraw/zinc/83/60/47/630836047.db2.gz NQZKUWJOHKRTFC-UHFFFAOYSA-N 0 0 170.175 0.650 20 30 ACEDRN CCC[C@@H](NC(=O)CC#N)C(=O)OC 83342891 630836970 /nfs/dbraw/zinc/83/69/70/630836970.db2.gz RWJODRBSCZDXTA-SSDOTTSWSA-N 0 0 198.222 0.358 20 30 ACEDRN C#CCn1cc([N+](=O)[O-])ccc1=O 71515262 630837114 /nfs/dbraw/zinc/83/71/14/630837114.db2.gz FNZMABNKGHRQIO-UHFFFAOYSA-N 0 0 178.147 0.390 20 30 ACEDRN CC(=O)N1C[C@H](NCC#N)C(C)(C)C1 995279041 630837184 /nfs/dbraw/zinc/83/71/84/630837184.db2.gz KSTIXGPGRFEBJK-VIFPVBQESA-N 0 0 195.266 0.356 20 30 ACEDRN CC(C)(F)C(=O)NC1CN(CC#N)C1 1030049192 630837473 /nfs/dbraw/zinc/83/74/73/630837473.db2.gz BQUJQBVLFAWMPF-UHFFFAOYSA-N 0 0 199.229 0.058 20 30 ACEDRN C#C[C@H](C)Nc1nccn(CC)c1=O 164873098 630837592 /nfs/dbraw/zinc/83/75/92/630837592.db2.gz XJBPYSAIPHJUIJ-QMMMGPOBSA-N 0 0 191.234 0.697 20 30 ACEDRN CC(=O)N1C[C@@H](NCC#N)C(C)(C)C1 995278990 630837781 /nfs/dbraw/zinc/83/77/81/630837781.db2.gz KSTIXGPGRFEBJK-SECBINFHSA-N 0 0 195.266 0.356 20 30 ACEDRN C=CCCN1CC(NC(=O)C2CC2)C1 1030040945 630837837 /nfs/dbraw/zinc/83/78/37/630837837.db2.gz HSSMUYHTDFZKED-UHFFFAOYSA-N 0 0 194.278 0.773 20 30 ACEDRN C=C(C)CN1CC(NC(=O)CC)C1 1030037273 630837993 /nfs/dbraw/zinc/83/79/93/630837993.db2.gz QWOYTUFGPFOGFC-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN CC#CCN1CC(NC(=O)CC)C1 1030036744 630838021 /nfs/dbraw/zinc/83/80/21/630838021.db2.gz KFUQNIOJHKGMAX-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN N#CCN1CC(NC(=O)C2CCC2)C1 1030044917 630838034 /nfs/dbraw/zinc/83/80/34/630838034.db2.gz NQPPBROCMUZMPZ-UHFFFAOYSA-N 0 0 193.250 0.110 20 30 ACEDRN C#CCN1CC(NC(=O)C2CCC2)C1 1030044795 630838056 /nfs/dbraw/zinc/83/80/56/630838056.db2.gz LCMGIKGYZCNUNB-UHFFFAOYSA-N 0 0 192.262 0.220 20 30 ACEDRN C[C@H](C#N)CN(C)CN1CCCC1=O 733294806 630838197 /nfs/dbraw/zinc/83/81/97/630838197.db2.gz ONSSGHDYBCLXGN-SECBINFHSA-N 0 0 195.266 0.658 20 30 ACEDRN C=C(C)CN1CC(NC(C)=O)C1 1030035997 630838200 /nfs/dbraw/zinc/83/82/00/630838200.db2.gz JHKCLFIIPUEKCJ-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN C#CC(=O)NCc1ccccc1OC 82266314 630838329 /nfs/dbraw/zinc/83/83/29/630838329.db2.gz VAOQRAYPETYVJC-UHFFFAOYSA-N 0 0 189.214 0.945 20 30 ACEDRN C#CC(=O)Nc1cc(C)[nH]n1 82266232 630838451 /nfs/dbraw/zinc/83/84/51/630838451.db2.gz KTTOYNJXWCAWLX-UHFFFAOYSA-N 0 0 149.153 0.290 20 30 ACEDRN C#C[C@@H](C)Nc1nccn(CC)c1=O 164873206 630838452 /nfs/dbraw/zinc/83/84/52/630838452.db2.gz XJBPYSAIPHJUIJ-MRVPVSSYSA-N 0 0 191.234 0.697 20 30 ACEDRN C#C[C@H](C)Nc1c([N+](=O)[O-])ncn1C 164856734 630838626 /nfs/dbraw/zinc/83/86/26/630838626.db2.gz GWYRTKQLWVPRJR-LURJTMIESA-N 0 0 194.194 0.762 20 30 ACEDRN C#CCN1CC(NC(=O)C(C)(C)F)C1 1030050190 630838697 /nfs/dbraw/zinc/83/86/97/630838697.db2.gz SVXGVMLJGJFZBY-UHFFFAOYSA-N 0 0 198.241 0.168 20 30 ACEDRN N#CCN1CC(NC(=O)CC2CC2)C1 1030046060 630838757 /nfs/dbraw/zinc/83/87/57/630838757.db2.gz PXRDRBGVQSRALN-UHFFFAOYSA-N 0 0 193.250 0.110 20 30 ACEDRN C=CCN1CC(NC(=O)C(F)F)C1 1030039487 630838765 /nfs/dbraw/zinc/83/87/65/630838765.db2.gz IJLSGJZEGVCVCK-UHFFFAOYSA-N 0 0 190.193 0.238 20 30 ACEDRN C#CC(=O)Nc1ccnc(C)c1 82266248 630838850 /nfs/dbraw/zinc/83/88/50/630838850.db2.gz IILFMBWAMSNRFI-UHFFFAOYSA-N 0 0 160.176 0.962 20 30 ACEDRN C#CC(=O)Nc1nnc(C)s1 82266263 630838944 /nfs/dbraw/zinc/83/89/44/630838944.db2.gz ZQEYYIALLBCILU-UHFFFAOYSA-N 0 0 167.193 0.418 20 30 ACEDRN C#CC(=O)Nc1ccc2c(c1)OCO2 82266313 630838956 /nfs/dbraw/zinc/83/89/56/630838956.db2.gz UKBXJONQHWQZIQ-UHFFFAOYSA-N 0 0 189.170 0.987 20 30 ACEDRN C#CC(=O)Nc1ccccn1 82266226 630839003 /nfs/dbraw/zinc/83/90/03/630839003.db2.gz NBSIMJBMHJTRKR-UHFFFAOYSA-N 0 0 146.149 0.653 20 30 ACEDRN C=CCN1CC(NC(=O)C2CCC2)C1 1030043973 630839028 /nfs/dbraw/zinc/83/90/28/630839028.db2.gz DRRPOUAFBRSSPS-UHFFFAOYSA-N 0 0 194.278 0.773 20 30 ACEDRN C#C[C@H](C)Nc1nccn2cnnc12 164853987 630839111 /nfs/dbraw/zinc/83/91/11/630839111.db2.gz CGOAQJGZBMVIJN-ZETCQYMHSA-N 0 0 187.206 0.558 20 30 ACEDRN C#CCNC(=O)N(C)CC 82368023 630839155 /nfs/dbraw/zinc/83/91/55/630839155.db2.gz NNPYGYRAYDZUOI-UHFFFAOYSA-N 0 0 140.186 0.281 20 30 ACEDRN C=CCCN1CC(NC(=O)CC)C1 1030035959 630839361 /nfs/dbraw/zinc/83/93/61/630839361.db2.gz GIJOVKJSXLVNQW-UHFFFAOYSA-N 0 0 182.267 0.773 20 30 ACEDRN C#CC(=O)Nc1ccc(C(N)=O)cc1 82266309 630839378 /nfs/dbraw/zinc/83/93/78/630839378.db2.gz JCWBWWFOZMSJPN-UHFFFAOYSA-N 0 0 188.186 0.357 20 30 ACEDRN CC#CCN1CC(NC(=O)C2CC2)C1 1030041137 630839490 /nfs/dbraw/zinc/83/94/90/630839490.db2.gz ISPYZAMMURWNDG-UHFFFAOYSA-N 0 0 192.262 0.220 20 30 ACEDRN C=C(Cl)CN1CC(NC(C)=O)C1 1030036127 630839540 /nfs/dbraw/zinc/83/95/40/630839540.db2.gz CBLOBUUASJCYHF-UHFFFAOYSA-N 0 0 188.658 0.559 20 30 ACEDRN C=CCN1CC(NC(=O)CC)C1 1030041857 630839592 /nfs/dbraw/zinc/83/95/92/630839592.db2.gz QYALGBGAIVKLGD-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN CCC(=O)n1ncc(C#N)c1N 82274813 630839740 /nfs/dbraw/zinc/83/97/40/630839740.db2.gz WDNCMNBUTGGVJU-UHFFFAOYSA-N 0 0 164.168 0.387 20 30 ACEDRN C[C@@H](C#N)CN(C)CN1CCCC1=O 733294808 630839777 /nfs/dbraw/zinc/83/97/77/630839777.db2.gz ONSSGHDYBCLXGN-VIFPVBQESA-N 0 0 195.266 0.658 20 30 ACEDRN C#C[C@@H](C)Nc1ncc([N+](=O)[O-])cn1 164861602 630839819 /nfs/dbraw/zinc/83/98/19/630839819.db2.gz UZBQQXVOOAOPBI-ZCFIWIBFSA-N 0 0 192.178 0.818 20 30 ACEDRN C#CC(=O)Nc1cccc(C)n1 82266250 630839915 /nfs/dbraw/zinc/83/99/15/630839915.db2.gz KRJHCDPFYANADT-UHFFFAOYSA-N 0 0 160.176 0.962 20 30 ACEDRN C=CCN1CC(NC(=O)CC2CC2)C1 1030046071 630839997 /nfs/dbraw/zinc/83/99/97/630839997.db2.gz QVPIVBOEDRRHLD-UHFFFAOYSA-N 0 0 194.278 0.773 20 30 ACEDRN C#CC(=O)Nc1cc(C)ccn1 82266249 630840049 /nfs/dbraw/zinc/84/00/49/630840049.db2.gz IHIDQKLQEKJKCG-UHFFFAOYSA-N 0 0 160.176 0.962 20 30 ACEDRN C#CCN1CC(NC(=O)CC2CC2)C1 1030046196 630840085 /nfs/dbraw/zinc/84/00/85/630840085.db2.gz SFPUVZSVEHEEPM-UHFFFAOYSA-N 0 0 192.262 0.220 20 30 ACEDRN CC(C)(C)OCC(=O)NCCC#N 165009816 630840217 /nfs/dbraw/zinc/84/02/17/630840217.db2.gz QQSKTDZBEIZCKQ-UHFFFAOYSA-N 0 0 184.239 0.831 20 30 ACEDRN C#CCCN1CC(NC(=O)CC)C1 1030040584 630840242 /nfs/dbraw/zinc/84/02/42/630840242.db2.gz SZGONHCZDALTAB-UHFFFAOYSA-N 0 0 180.251 0.220 20 30 ACEDRN N#CCC(=O)NCc1ccccc1O 82275129 630840362 /nfs/dbraw/zinc/84/03/62/630840362.db2.gz LOZASORATIZBPO-UHFFFAOYSA-N 0 0 190.202 0.922 20 30 ACEDRN C#C[C@@H](C)Nc1nccn2cnnc12 164854092 630840417 /nfs/dbraw/zinc/84/04/17/630840417.db2.gz CGOAQJGZBMVIJN-SSDOTTSWSA-N 0 0 187.206 0.558 20 30 ACEDRN C=CCCN1CC(NC(C)=O)C1 1030037395 630840427 /nfs/dbraw/zinc/84/04/27/630840427.db2.gz RYNTVRZPCQZPNZ-UHFFFAOYSA-N 0 0 168.240 0.383 20 30 ACEDRN C#CC(=O)N=c1[nH]c2ccccc2[nH]1 82457522 630840440 /nfs/dbraw/zinc/84/04/40/630840440.db2.gz NUMMQKABRSTEAF-UHFFFAOYSA-N 0 0 185.186 0.557 20 30 ACEDRN N#Cc1cnn(C(=O)C2CC2)c1N 82275599 630840562 /nfs/dbraw/zinc/84/05/62/630840562.db2.gz JKIQPWVOMPXAAJ-UHFFFAOYSA-N 0 0 176.179 0.387 20 30 ACEDRN C=C(C)CN1CC(NC(=O)C2CC2)C1 1030041680 630840601 /nfs/dbraw/zinc/84/06/01/630840601.db2.gz WEKRTYBLSIIAHQ-UHFFFAOYSA-N 0 0 194.278 0.773 20 30 ACEDRN C#CC(=O)NCc1ccco1 82266230 630840627 /nfs/dbraw/zinc/84/06/27/630840627.db2.gz ZYLKLEGONAYIHZ-UHFFFAOYSA-N 0 0 149.149 0.529 20 30 ACEDRN C#CCCN1CC(NC(=O)C2CC2)C1 1030040133 630840693 /nfs/dbraw/zinc/84/06/93/630840693.db2.gz NKEDPTZDSGLJIF-UHFFFAOYSA-N 0 0 192.262 0.220 20 30 ACEDRN C=CCN1CC(NC(=O)C2CC2)C1 1030042143 630840741 /nfs/dbraw/zinc/84/07/41/630840741.db2.gz ANVGDGJLVWMSIJ-UHFFFAOYSA-N 0 0 180.251 0.383 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCn1ccnc1 165237172 630841147 /nfs/dbraw/zinc/84/11/47/630841147.db2.gz KCUMROQEXOMGBJ-SECBINFHSA-N 0 0 191.234 0.411 20 30 ACEDRN C[C@@H](CC#N)N(C)CN1CCCC1=O 733301199 630841291 /nfs/dbraw/zinc/84/12/91/630841291.db2.gz ZLVYBFLFWOZOCD-VIFPVBQESA-N 0 0 195.266 0.800 20 30 ACEDRN C#C[C@H](C)NC(=O)CCOC 165263836 630841434 /nfs/dbraw/zinc/84/14/34/630841434.db2.gz YVLOGXRIYKPGHB-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](C)n1cccn1 165252660 630841525 /nfs/dbraw/zinc/84/15/25/630841525.db2.gz LIIYGEFHTQXSJI-DTWKUNHWSA-N 0 0 191.234 0.582 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCOC 165264549 630841562 /nfs/dbraw/zinc/84/15/62/630841562.db2.gz IQVCLOGPYQOUCX-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@@H](C)COC 165256282 630841574 /nfs/dbraw/zinc/84/15/74/630841574.db2.gz QFWCNXAPNLGLRM-BDAKNGLRSA-N 0 0 183.251 0.797 20 30 ACEDRN C#CCCn1c(C)cc(C)nc1=O 82496750 630841615 /nfs/dbraw/zinc/84/16/15/630841615.db2.gz QZJLJXRYLKZUMA-UHFFFAOYSA-N 0 0 176.219 0.883 20 30 ACEDRN C#C[C@H](C)NC(=O)COCC 165230583 630841680 /nfs/dbraw/zinc/84/16/80/630841680.db2.gz YIFZMMUPERPSLI-ZETCQYMHSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)Cn1cccn1 165234794 630841905 /nfs/dbraw/zinc/84/19/05/630841905.db2.gz QONNQDFXNFIAJW-QMMMGPOBSA-N 0 0 177.207 0.021 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](C)n1cccn1 165252891 630842002 /nfs/dbraw/zinc/84/20/02/630842002.db2.gz LIIYGEFHTQXSJI-IUCAKERBSA-N 0 0 191.234 0.582 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(=O)[nH]c1 165235552 630842096 /nfs/dbraw/zinc/84/20/96/630842096.db2.gz XAMQIRSIUVULEH-ZETCQYMHSA-N 0 0 190.202 0.126 20 30 ACEDRN C#CCCN1C(=O)NC(C)(C)C1=O 82496737 630842123 /nfs/dbraw/zinc/84/21/23/630842123.db2.gz ZNUUOIRIZAXOBR-UHFFFAOYSA-N 0 0 180.207 0.340 20 30 ACEDRN C#CCCSc1nc[nH]n1 82496819 630842227 /nfs/dbraw/zinc/84/22/27/630842227.db2.gz NJSXTJZYXCDLHV-UHFFFAOYSA-N 0 0 153.210 0.920 20 30 ACEDRN C#C[C@H](C)NC(=O)CCCOCC 165254135 630842233 /nfs/dbraw/zinc/84/22/33/630842233.db2.gz MLKVSJZKJZEVDD-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCOC 165263947 630842340 /nfs/dbraw/zinc/84/23/40/630842340.db2.gz YVLOGXRIYKPGHB-SSDOTTSWSA-N 0 0 155.197 0.161 20 30 ACEDRN C#C[C@H](C)NC(=O)CCn1cccn1 165301388 630842392 /nfs/dbraw/zinc/84/23/92/630842392.db2.gz FAYKIPKMSRIOKN-VIFPVBQESA-N 0 0 191.234 0.411 20 30 ACEDRN C#C[C@H](C)NC(=O)COC(C)C 165254890 630842401 /nfs/dbraw/zinc/84/24/01/630842401.db2.gz QUNZEAMXMPVCJW-QMMMGPOBSA-N 0 0 169.224 0.549 20 30 ACEDRN COCCNc1c(C#N)c(C)nn1C 82583578 630842488 /nfs/dbraw/zinc/84/24/88/630842488.db2.gz NLTINIYSPOCNPN-UHFFFAOYSA-N 0 0 194.238 0.659 20 30 ACEDRN C#C[C@@H](C)NC(=O)C[C@@H](C)COC 165256516 630842511 /nfs/dbraw/zinc/84/25/11/630842511.db2.gz QFWCNXAPNLGLRM-RKDXNWHRSA-N 0 0 183.251 0.797 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCOC 165264674 630842540 /nfs/dbraw/zinc/84/25/40/630842540.db2.gz IQVCLOGPYQOUCX-MRVPVSSYSA-N 0 0 169.224 0.551 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(C#N)cn1 165306212 630842546 /nfs/dbraw/zinc/84/25/46/630842546.db2.gz HLTCKQOWJSNZRX-MRVPVSSYSA-N 0 0 199.213 0.705 20 30 ACEDRN C#CCCn1cnc(C)cc1=O 82496766 630842564 /nfs/dbraw/zinc/84/25/64/630842564.db2.gz PWAUUEQUEBNZDW-UHFFFAOYSA-N 0 0 162.192 0.575 20 30 ACEDRN C#C[C@H](C)NC(=O)CCn1ccnc1 165237074 630842568 /nfs/dbraw/zinc/84/25/68/630842568.db2.gz KCUMROQEXOMGBJ-VIFPVBQESA-N 0 0 191.234 0.411 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](C)n1cccn1 165252772 630842601 /nfs/dbraw/zinc/84/26/01/630842601.db2.gz LIIYGEFHTQXSJI-RKDXNWHRSA-N 0 0 191.234 0.582 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cn1cccn1 165234907 630842659 /nfs/dbraw/zinc/84/26/59/630842659.db2.gz QONNQDFXNFIAJW-MRVPVSSYSA-N 0 0 177.207 0.021 20 30 ACEDRN CNc1c(C#N)c(C)nn1C 82583585 630842674 /nfs/dbraw/zinc/84/26/74/630842674.db2.gz ULIVHWWDXYKMCN-UHFFFAOYSA-N 0 0 150.185 0.642 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cc(C)nn1C 165313211 630842692 /nfs/dbraw/zinc/84/26/92/630842692.db2.gz JCMSHHGMKJZKNB-SSDOTTSWSA-N 0 0 191.234 0.480 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCn1cccn1 165301499 630842703 /nfs/dbraw/zinc/84/27/03/630842703.db2.gz FAYKIPKMSRIOKN-SECBINFHSA-N 0 0 191.234 0.411 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnc(C)cn1 165258622 630842714 /nfs/dbraw/zinc/84/27/14/630842714.db2.gz HXPHEZKGSFVKMW-ZETCQYMHSA-N 0 0 189.218 0.537 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccncc1F 165280061 630842719 /nfs/dbraw/zinc/84/27/19/630842719.db2.gz WREFFHHGYOJDRK-SSDOTTSWSA-N 0 0 192.193 0.972 20 30 ACEDRN C#CCCN1CCS(=O)CC1 82493892 630842766 /nfs/dbraw/zinc/84/27/66/630842766.db2.gz AVSGYENGHXSYHP-UHFFFAOYSA-N 0 0 171.265 0.074 20 30 ACEDRN CCC(=O)N1C[C@@H]2C[C@H]1CN2CC#N 1032237489 630842784 /nfs/dbraw/zinc/84/27/84/630842784.db2.gz JDTQQRUYRYDJJI-IUCAKERBSA-N 0 0 193.250 0.205 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccncc1F 165279935 630842808 /nfs/dbraw/zinc/84/28/08/630842808.db2.gz WREFFHHGYOJDRK-ZETCQYMHSA-N 0 0 192.193 0.972 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1ccc(=O)[nH]c1 165235668 630842830 /nfs/dbraw/zinc/84/28/30/630842830.db2.gz XAMQIRSIUVULEH-SSDOTTSWSA-N 0 0 190.202 0.126 20 30 ACEDRN C#C[C@H](C)NC(=O)COC(C)(C)C 165255887 630842834 /nfs/dbraw/zinc/84/28/34/630842834.db2.gz KIEJVYSXDCFPJK-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)CCCOCC 165254251 630842847 /nfs/dbraw/zinc/84/28/47/630842847.db2.gz MLKVSJZKJZEVDD-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](C)NC(=O)c1ccc(C#N)cn1 165306092 630842869 /nfs/dbraw/zinc/84/28/69/630842869.db2.gz HLTCKQOWJSNZRX-QMMMGPOBSA-N 0 0 199.213 0.705 20 30 ACEDRN C#C[C@@H](C)NC(=O)COC(C)(C)C 165256010 630842895 /nfs/dbraw/zinc/84/28/95/630842895.db2.gz KIEJVYSXDCFPJK-MRVPVSSYSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnc(C)cn1 165258746 630842932 /nfs/dbraw/zinc/84/29/32/630842932.db2.gz HXPHEZKGSFVKMW-SSDOTTSWSA-N 0 0 189.218 0.537 20 30 ACEDRN C#C[C@@H](C)NC(=O)CC[C@@H](C)OC 165243167 630842939 /nfs/dbraw/zinc/84/29/39/630842939.db2.gz QRXWBDRIJQYXKA-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@H](C)NC(=O)C[C@H](C)COC 165256152 630842982 /nfs/dbraw/zinc/84/29/82/630842982.db2.gz QFWCNXAPNLGLRM-IUCAKERBSA-N 0 0 183.251 0.797 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@H](C)n1cccn1 165253014 630843029 /nfs/dbraw/zinc/84/30/29/630843029.db2.gz LIIYGEFHTQXSJI-BDAKNGLRSA-N 0 0 191.234 0.582 20 30 ACEDRN C#C[C@H](C)NC(=O)CC[C@@H](C)OC 165242893 630843098 /nfs/dbraw/zinc/84/30/98/630843098.db2.gz QRXWBDRIJQYXKA-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C#C[C@@H](C)NC(=O)COC(C)C 165255017 630843149 /nfs/dbraw/zinc/84/31/49/630843149.db2.gz QUNZEAMXMPVCJW-MRVPVSSYSA-N 0 0 169.224 0.549 20 30 ACEDRN C#CCCSCC(=O)OC 82496866 630843381 /nfs/dbraw/zinc/84/33/81/630843381.db2.gz YLKDTZJYUDMOGH-UHFFFAOYSA-N 0 0 158.222 0.916 20 30 ACEDRN C#CCNC(=O)NC[C@]1(C)CCOC1 733335615 630843385 /nfs/dbraw/zinc/84/33/85/630843385.db2.gz ZKWZFBYTJJETOQ-JTQLQIEISA-N 0 0 196.250 0.345 20 30 ACEDRN C[C@H](CC#N)N(C)CN1CCCC1=O 733301198 630843391 /nfs/dbraw/zinc/84/33/91/630843391.db2.gz ZLVYBFLFWOZOCD-SECBINFHSA-N 0 0 195.266 0.800 20 30 ACEDRN C=CCN1CC(NC(=O)[C@H]2C[C@@H]2C)C1 1030069672 630843498 /nfs/dbraw/zinc/84/34/98/630843498.db2.gz LOXBXBKOVSADEY-WPRPVWTQSA-N 0 0 194.278 0.629 20 30 ACEDRN C#CCCSc1n[nH]c(=O)n1C 82496901 630843545 /nfs/dbraw/zinc/84/35/45/630843545.db2.gz PAMCYAQAZLWQLB-UHFFFAOYSA-N 0 0 183.236 0.224 20 30 ACEDRN C#CCCSc1nncn1C 82496834 630843577 /nfs/dbraw/zinc/84/35/77/630843577.db2.gz VADJANRDMHPDND-UHFFFAOYSA-N 0 0 167.237 0.931 20 30 ACEDRN C=CCN1CC(NC(=O)[C@@H]2C[C@@H]2C)C1 1030069671 630843588 /nfs/dbraw/zinc/84/35/88/630843588.db2.gz LOXBXBKOVSADEY-WCBMZHEXSA-N 0 0 194.278 0.629 20 30 ACEDRN C#CCCn1nc2n(c1=O)CCCC2 82496789 630843648 /nfs/dbraw/zinc/84/36/48/630843648.db2.gz VLYUMZRMPBNCDC-UHFFFAOYSA-N 0 0 191.234 0.404 20 30 ACEDRN C#CCN1CC(NC(=O)[C@H]2C[C@H]2C)C1 1030069890 630843676 /nfs/dbraw/zinc/84/36/76/630843676.db2.gz ORRHAXXPXKAHOE-SCZZXKLOSA-N 0 0 192.262 0.076 20 30 ACEDRN C#CCN1CC(NC(=O)[C@H]2C[C@@H]2C)C1 1030069892 630843692 /nfs/dbraw/zinc/84/36/92/630843692.db2.gz ORRHAXXPXKAHOE-WPRPVWTQSA-N 0 0 192.262 0.076 20 30 ACEDRN C#CCCn1ccccc1=O 82496752 630843781 /nfs/dbraw/zinc/84/37/81/630843781.db2.gz MLFQRYRUMJXJMI-UHFFFAOYSA-N 0 0 147.177 0.872 20 30 ACEDRN C#CCN1CC(NC(=O)[C@@H]2C[C@@H]2C)C1 1030069891 630843828 /nfs/dbraw/zinc/84/38/28/630843828.db2.gz ORRHAXXPXKAHOE-WCBMZHEXSA-N 0 0 192.262 0.076 20 30 ACEDRN C#CCN1CC(NC(=O)[C@@H]2C[C@H]2C)C1 1030069888 630843869 /nfs/dbraw/zinc/84/38/69/630843869.db2.gz ORRHAXXPXKAHOE-PSASIEDQSA-N 0 0 192.262 0.076 20 30 ACEDRN C=CCN1CC(NC(=O)[C@H]2C[C@H]2C)C1 1030069670 630843944 /nfs/dbraw/zinc/84/39/44/630843944.db2.gz LOXBXBKOVSADEY-SCZZXKLOSA-N 0 0 194.278 0.629 20 30 ACEDRN C=CCN1CC(NC(=O)[C@@H]2C[C@H]2C)C1 1030069669 630844001 /nfs/dbraw/zinc/84/40/01/630844001.db2.gz LOXBXBKOVSADEY-PSASIEDQSA-N 0 0 194.278 0.629 20 30 ACEDRN C#CCNC(=O)NC[C@@]1(C)CCOC1 733335616 630844088 /nfs/dbraw/zinc/84/40/88/630844088.db2.gz ZKWZFBYTJJETOQ-SNVBAGLBSA-N 0 0 196.250 0.345 20 30 ACEDRN C#CCN1CC(NC(=O)C(C)C)C1 1030111694 630844311 /nfs/dbraw/zinc/84/43/11/630844311.db2.gz RUISJPGXNLFLKK-UHFFFAOYSA-N 0 0 180.251 0.076 20 30 ACEDRN C=CCCNc1cc(=O)[nH]cn1 165903834 630844352 /nfs/dbraw/zinc/84/43/52/630844352.db2.gz PSIBJALLDDDTHR-UHFFFAOYSA-N 0 0 165.196 0.758 20 30 ACEDRN C=CCN1CC(NC(=O)C(C)C)C1 1030111770 630844369 /nfs/dbraw/zinc/84/43/69/630844369.db2.gz SUYFGLNEYBTOMF-UHFFFAOYSA-N 0 0 182.267 0.629 20 30 ACEDRN CC#CCN1CC(NC(=O)C(C)C)C1 1030113493 630844437 /nfs/dbraw/zinc/84/44/37/630844437.db2.gz BNFPVLLIDSFMEM-UHFFFAOYSA-N 0 0 194.278 0.466 20 30 ACEDRN C#CCN1C[C@@H]2C[C@H]1CN2C(=O)CC 1032237499 630844505 /nfs/dbraw/zinc/84/45/05/630844505.db2.gz JSJJQBHPYYQSRD-UWVGGRQHSA-N 0 0 192.262 0.315 20 30 ACEDRN C=CCOC(=O)c1cnnn1C 82951913 630844786 /nfs/dbraw/zinc/84/47/86/630844786.db2.gz KEQYZZPUDPRFQW-UHFFFAOYSA-N 0 0 167.168 0.158 20 30 ACEDRN C=CCN1C[C@@H]2C[C@H]1CN2C(=O)CC 1032237861 630845412 /nfs/dbraw/zinc/84/54/12/630845412.db2.gz UUVSHNNIQNYFTB-UWVGGRQHSA-N 0 0 194.278 0.868 20 30 ACEDRN C=CCNC(=S)NC[C@H](C)OC 224496863 630846030 /nfs/dbraw/zinc/84/60/30/630846030.db2.gz JMXJMQJYFYTBNZ-ZETCQYMHSA-N 0 0 188.296 0.671 20 30 ACEDRN C[C@H](C#N)C(=O)NCCCCCCO 224502664 630846304 /nfs/dbraw/zinc/84/63/04/630846304.db2.gz STSCQCLHBTXKDT-SECBINFHSA-N 0 0 198.266 0.815 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCCCCCO 224502617 630846366 /nfs/dbraw/zinc/84/63/66/630846366.db2.gz STSCQCLHBTXKDT-VIFPVBQESA-N 0 0 198.266 0.815 20 30 ACEDRN N#CCC(=O)NCCCCCCO 83340913 630846394 /nfs/dbraw/zinc/84/63/94/630846394.db2.gz VATCVHYLMNGAIH-UHFFFAOYSA-N 0 0 184.239 0.569 20 30 ACEDRN N#CCNC(=O)[C@H](O)c1ccccc1 224500981 630846429 /nfs/dbraw/zinc/84/64/29/630846429.db2.gz DSNKHDAFJXWGEC-SECBINFHSA-N 0 0 190.202 0.360 20 30 ACEDRN C=CCNC(=S)NC[C@@H](C)OC 224496818 630846440 /nfs/dbraw/zinc/84/64/40/630846440.db2.gz JMXJMQJYFYTBNZ-SSDOTTSWSA-N 0 0 188.296 0.671 20 30 ACEDRN O=C(NO)c1ccncc1F 83094109 630846401 /nfs/dbraw/zinc/84/64/01/630846401.db2.gz SIQKNQGEBJFIIP-UHFFFAOYSA-N 0 0 156.116 0.340 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)C1=COCC1 734128260 630848362 /nfs/dbraw/zinc/84/83/62/630848362.db2.gz GMZBQZTXBVHPRH-SECBINFHSA-N 0 0 194.234 0.955 20 30 ACEDRN Cc1nonc1CN(C)C[C@H](C)C#N 734146522 630848783 /nfs/dbraw/zinc/84/87/83/630848783.db2.gz JZXLDRVHZMTXHL-SSDOTTSWSA-N 0 0 194.238 0.970 20 30 ACEDRN CC#CC(=O)NCCC[C@@H](C)O 227548292 630848845 /nfs/dbraw/zinc/84/88/45/630848845.db2.gz ZJXXTMAZQYWPRN-MRVPVSSYSA-N 0 0 169.224 0.287 20 30 ACEDRN C[C@@H](C#N)CN(C)C(=O)C1=COCC1 734123574 630849041 /nfs/dbraw/zinc/84/90/41/630849041.db2.gz MYBVBMOPBDEUEH-QMMMGPOBSA-N 0 0 194.234 0.909 20 30 ACEDRN CC(C)[C@H](C#N)NC(=O)C1=COCC1 734128261 630849329 /nfs/dbraw/zinc/84/93/29/630849329.db2.gz GMZBQZTXBVHPRH-VIFPVBQESA-N 0 0 194.234 0.955 20 30 ACEDRN C#CCCn1cnc(C(=O)OC)n1 167402956 630849555 /nfs/dbraw/zinc/84/95/55/630849555.db2.gz PGTSNSCUILBSRX-UHFFFAOYSA-N 0 0 179.179 0.088 20 30 ACEDRN Cc1nonc1CN(C)C[C@@H](C)C#N 734146523 630850017 /nfs/dbraw/zinc/85/00/17/630850017.db2.gz JZXLDRVHZMTXHL-ZETCQYMHSA-N 0 0 194.238 0.970 20 30 ACEDRN C[C@H](C#N)CN(C)C(=O)C1=COCC1 734123572 630850160 /nfs/dbraw/zinc/85/01/60/630850160.db2.gz MYBVBMOPBDEUEH-MRVPVSSYSA-N 0 0 194.234 0.909 20 30 ACEDRN CCC(=O)NCC#CC[NH+](C)C 167797237 630850541 /nfs/dbraw/zinc/85/05/41/630850541.db2.gz PDHWAQVOFFBNGB-UHFFFAOYSA-N 0 0 168.240 0.078 20 30 ACEDRN O=C(NO)c1cccc2c1OCO2 167965728 630851494 /nfs/dbraw/zinc/85/14/94/630851494.db2.gz HWJYJRHEEBDKQS-UHFFFAOYSA-N 0 0 181.147 0.534 20 30 ACEDRN CCC(COC)=NN1CCN(C)CC1 735970838 630851531 /nfs/dbraw/zinc/85/15/31/630851531.db2.gz JPBYHFZHNOKRHV-UHFFFAOYSA-N 0 0 199.298 0.646 20 30 ACEDRN c1cnnc(N=NC[C@H]2CCOC2)c1 735974197 630852658 /nfs/dbraw/zinc/85/26/58/630852658.db2.gz ABRQPWMOPIQXFT-MRVPVSSYSA-N 0 0 192.222 0.911 20 30 ACEDRN c1cnnc(N=NC[C@@H]2CCOC2)c1 735974198 630853438 /nfs/dbraw/zinc/85/34/38/630853438.db2.gz ABRQPWMOPIQXFT-QMMMGPOBSA-N 0 0 192.222 0.911 20 30 ACEDRN c1cnnc(N=NCc2ncc[nH]2)c1 735974663 630853235 /nfs/dbraw/zinc/85/32/35/630853235.db2.gz JXXGZTXWOYRXCV-UHFFFAOYSA-N 0 0 188.194 0.646 20 30 ACEDRN C=C[C@H](C)NC(N)=S 59441800 630854541 /nfs/dbraw/zinc/85/45/41/630854541.db2.gz LGMRVWUVGVXDAF-BYPYZUCNSA-N 0 0 130.216 0.394 20 30 ACEDRN C=CCOCCn1ccnc1[N+](=O)[O-] 168722493 630854707 /nfs/dbraw/zinc/85/47/07/630854707.db2.gz VUOLEJNXAVADOQ-UHFFFAOYSA-N 0 0 197.194 0.994 20 30 ACEDRN C#CC(=O)NCCc1ccccn1 168699271 630854854 /nfs/dbraw/zinc/85/48/54/630854854.db2.gz VVRNJDQTWDNGSJ-UHFFFAOYSA-N 0 0 174.203 0.374 20 30 ACEDRN C[C@@H](O)C(=O)N[C@H](C#N)C1CCCC1 921547606 630854900 /nfs/dbraw/zinc/85/49/00/630854900.db2.gz LVXUSGNYKJBWHZ-VXNVDRBHSA-N 0 0 196.250 0.566 20 30 ACEDRN C#CCOC(=O)c1ccncc1 196084723 630854928 /nfs/dbraw/zinc/85/49/28/630854928.db2.gz PNVKHOPIUYRWPY-UHFFFAOYSA-N 0 0 161.160 0.872 20 30 ACEDRN N#C[C@@H](NC(=O)CO)C1CCCC1 921547274 630854958 /nfs/dbraw/zinc/85/49/58/630854958.db2.gz JHVWNEKEGSTEPM-MRVPVSSYSA-N 0 0 182.223 0.177 20 30 ACEDRN C[C@@H](O)C(=O)N[C@@H](C#N)C1CCCC1 921547595 630855213 /nfs/dbraw/zinc/85/52/13/630855213.db2.gz LVXUSGNYKJBWHZ-APPZFPTMSA-N 0 0 196.250 0.566 20 30 ACEDRN C[C@H](O)C(=O)N[C@@H](C#N)C1CCCC1 921547602 630855269 /nfs/dbraw/zinc/85/52/69/630855269.db2.gz LVXUSGNYKJBWHZ-CBAPKCEASA-N 0 0 196.250 0.566 20 30 ACEDRN N#C[C@H](NC(=O)CO)C1CCCC1 921547277 630855320 /nfs/dbraw/zinc/85/53/20/630855320.db2.gz JHVWNEKEGSTEPM-QMMMGPOBSA-N 0 0 182.223 0.177 20 30 ACEDRN Cn1cccc1C(=O)NO 225294519 630855526 /nfs/dbraw/zinc/85/55/26/630855526.db2.gz BCOARVODLPKVBK-UHFFFAOYSA-N 0 0 140.142 0.144 20 30 ACEDRN C=C[C@@H](C)NC(N)=S 59441801 630855554 /nfs/dbraw/zinc/85/55/54/630855554.db2.gz LGMRVWUVGVXDAF-SCSAIBSYSA-N 0 0 130.216 0.394 20 30 ACEDRN C[C@@H]1O[C@H](C)[C@H](C(=O)NO)[C@H]1C 83523851 630855929 /nfs/dbraw/zinc/85/59/29/630855929.db2.gz FIJNMDRIAVHVHL-VWDOSNQTSA-N 0 0 173.212 0.551 20 30 ACEDRN C[C@H](O)C(=O)N[C@H](C#N)C1CCCC1 921547604 630855963 /nfs/dbraw/zinc/85/59/63/630855963.db2.gz LVXUSGNYKJBWHZ-IONNQARKSA-N 0 0 196.250 0.566 20 30 ACEDRN C=CCOC(=O)CN1CCOCC1 196292771 630856288 /nfs/dbraw/zinc/85/62/88/630856288.db2.gz XFYXUDSSTOBJCJ-UHFFFAOYSA-N 0 0 185.223 0.048 20 30 ACEDRN CC#CC(=O)NC[C@@H](CCC)CCO 227457555 630856926 /nfs/dbraw/zinc/85/69/26/630856926.db2.gz OWHUTRHXFVRXSN-JTQLQIEISA-N 0 0 197.278 0.925 20 30 ACEDRN CCc1cc(C(=O)NO)n(C)n1 85166326 630858155 /nfs/dbraw/zinc/85/81/55/630858155.db2.gz WFUMWECBAONVMT-UHFFFAOYSA-N 0 0 169.184 0.102 20 30 ACEDRN CCC(=O)N(C)C1CC(NCC#N)C1 998321876 630858451 /nfs/dbraw/zinc/85/84/51/630858451.db2.gz QMYSDXSEIMIXPK-UHFFFAOYSA-N 0 0 195.266 0.499 20 30 ACEDRN CCC(=O)N1CCC[C@@H](NCC#N)C1 998320007 630858479 /nfs/dbraw/zinc/85/84/79/630858479.db2.gz YFFUYCJUIXXIQT-SECBINFHSA-N 0 0 195.266 0.501 20 30 ACEDRN Cn1cnc(=O)n1CC1(CC#N)CC1 596271803 630858620 /nfs/dbraw/zinc/85/86/20/630858620.db2.gz IRDWHQCGSAMZPP-UHFFFAOYSA-N 0 0 192.222 0.276 20 30 ACEDRN CCC(=O)N1CCC[C@H](NCC#N)C1 998320013 630858651 /nfs/dbraw/zinc/85/86/51/630858651.db2.gz YFFUYCJUIXXIQT-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN CC(=O)N(C)C1CC(NCC#N)C1 998324553 630858846 /nfs/dbraw/zinc/85/88/46/630858846.db2.gz QHGZIXDWKOAJNL-UHFFFAOYSA-N 0 0 181.239 0.109 20 30 ACEDRN CC#CC(=O)NCCC[C@@H](C)CO 228217136 630860783 /nfs/dbraw/zinc/86/07/83/630860783.db2.gz MCVHVSUYEVCMEF-SECBINFHSA-N 0 0 183.251 0.535 20 30 ACEDRN CCC1(C(=O)NO)CCOCC1 60313664 630861484 /nfs/dbraw/zinc/86/14/84/630861484.db2.gz AMKDAZSKOFXCIS-UHFFFAOYSA-N 0 0 173.212 0.699 20 30 ACEDRN CO[C@H](C)C(=O)n1ncc(C#N)c1N 306367812 630861960 /nfs/dbraw/zinc/86/19/60/630861960.db2.gz JUNDLAKQURQCCB-RXMQYKEDSA-N 0 0 194.194 0.012 20 30 ACEDRN Cc1nc(C#N)cc(N[C@@H](C)CO)n1 306279796 630861994 /nfs/dbraw/zinc/86/19/94/630861994.db2.gz SVGZQRFDKCRECT-LURJTMIESA-N 0 0 192.222 0.449 20 30 ACEDRN C=CCOC(=O)c1nccnc1N 204235803 630862006 /nfs/dbraw/zinc/86/20/06/630862006.db2.gz IGZWABSONRMBBW-UHFFFAOYSA-N 0 0 179.179 0.402 20 30 ACEDRN CC#CC(=O)NCC(C)(C)CCCO 227893179 630862445 /nfs/dbraw/zinc/86/24/45/630862445.db2.gz FEYQFLPELKOFIE-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN CC(C)(C)OCC(=O)NO 156780863 630863152 /nfs/dbraw/zinc/86/31/52/630863152.db2.gz NPLOCTQLPBBPOV-UHFFFAOYSA-N 0 0 147.174 0.307 20 30 ACEDRN C=CCNC(=O)c1cc(C=O)c[nH]1 170235063 630863318 /nfs/dbraw/zinc/86/33/18/630863318.db2.gz OXEDDEOOLAVIPR-UHFFFAOYSA-N 0 0 178.191 0.743 20 30 ACEDRN C#CCCOC(=O)NC1CSC1 921870613 630863580 /nfs/dbraw/zinc/86/35/80/630863580.db2.gz OPRYAJRXCPWNKP-UHFFFAOYSA-N 0 0 185.248 0.851 20 30 ACEDRN C#C[C@H](CC)N[C@H](CC)C(=O)OC 228728544 630863877 /nfs/dbraw/zinc/86/38/77/630863877.db2.gz XIIUXFRQLHQDIX-RKDXNWHRSA-N 0 0 183.251 0.939 20 30 ACEDRN C=CCNC(=O)c1ccc(C=O)[nH]1 170231936 630864287 /nfs/dbraw/zinc/86/42/87/630864287.db2.gz YHQDGUZKHDSFEI-UHFFFAOYSA-N 0 0 178.191 0.743 20 30 ACEDRN C#C[C@@H](CC)N[C@H](CC)C(=O)OC 228728536 630864436 /nfs/dbraw/zinc/86/44/36/630864436.db2.gz XIIUXFRQLHQDIX-DTWKUNHWSA-N 0 0 183.251 0.939 20 30 ACEDRN C=CCNC(=O)C1(CC)COC1 170244780 630864651 /nfs/dbraw/zinc/86/46/51/630864651.db2.gz RDOLJUPTFGHLOZ-UHFFFAOYSA-N 0 0 169.224 0.715 20 30 ACEDRN C#C[C@H](CC)N[C@@H](CC)C(=O)OC 228728528 630864691 /nfs/dbraw/zinc/86/46/91/630864691.db2.gz XIIUXFRQLHQDIX-BDAKNGLRSA-N 0 0 183.251 0.939 20 30 ACEDRN C=CCNC(=S)N(CC)CCO 170296715 630864947 /nfs/dbraw/zinc/86/49/47/630864947.db2.gz ASFQIUHNOVMEQI-UHFFFAOYSA-N 0 0 188.296 0.361 20 30 ACEDRN C=CCNC(=O)c1ccc[n+]([O-])c1 170260437 630864952 /nfs/dbraw/zinc/86/49/52/630864952.db2.gz YSUOWLLVHKCTAU-UHFFFAOYSA-N 0 0 178.191 0.236 20 30 ACEDRN C#CCCCN[C@@H](CC)C(=O)OC 228727919 630864958 /nfs/dbraw/zinc/86/49/58/630864958.db2.gz BMKPLVLGTBUHDJ-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN CCONC(=O)N1CCC[C@H](C#N)C1 922041881 630865062 /nfs/dbraw/zinc/86/50/62/630865062.db2.gz OAQYECJGFIGIPR-MRVPVSSYSA-N 0 0 197.238 0.883 20 30 ACEDRN C#C[C@@H](CC)N[C@@H](CC)C(=O)OC 228728519 630865194 /nfs/dbraw/zinc/86/51/94/630865194.db2.gz XIIUXFRQLHQDIX-IUCAKERBSA-N 0 0 183.251 0.939 20 30 ACEDRN CCONC(=O)N1CCC[C@@H](C#N)C1 922041882 630865730 /nfs/dbraw/zinc/86/57/30/630865730.db2.gz OAQYECJGFIGIPR-QMMMGPOBSA-N 0 0 197.238 0.883 20 30 ACEDRN CC#CCCNC(=O)O[C@H]1CNOC1 922039796 630865867 /nfs/dbraw/zinc/86/58/67/630865867.db2.gz WEVZSTIFEYSFPB-QMMMGPOBSA-N 0 0 198.222 0.029 20 30 ACEDRN C#CCN(C(=O)NOCC)C(C)C 922038302 630866048 /nfs/dbraw/zinc/86/60/48/630866048.db2.gz KAUSNURLNSZUIF-UHFFFAOYSA-N 0 0 184.239 0.991 20 30 ACEDRN C#CCCOC(=O)N[C@H]1C[C@H](CO)C1 922064660 630866378 /nfs/dbraw/zinc/86/63/78/630866378.db2.gz YOOMEPZABHMVNU-KYZUINATSA-N 0 0 197.234 0.507 20 30 ACEDRN CN(CC#N)C(=O)c1cccc(F)n1 229394836 630866956 /nfs/dbraw/zinc/86/69/56/630866956.db2.gz ZWWCKAQXKSEWLY-UHFFFAOYSA-N 0 0 193.181 0.816 20 30 ACEDRN CC(=O)N(C)[C@@H]1CCN(CC#N)C1 1032845037 630867799 /nfs/dbraw/zinc/86/77/99/630867799.db2.gz STFXYOABLMCLSG-SECBINFHSA-N 0 0 181.239 0.063 20 30 ACEDRN C[C@H]1COC[C@@H]1NC(=O)NCCC#N 922228817 630867818 /nfs/dbraw/zinc/86/78/18/630867818.db2.gz NVKXAUGLDSCKNW-YUMQZZPRSA-N 0 0 197.238 0.234 20 30 ACEDRN C[C@@H]1COC[C@H]1NC(=O)NCCC#N 922228813 630868070 /nfs/dbraw/zinc/86/80/70/630868070.db2.gz NVKXAUGLDSCKNW-HTQZYQBOSA-N 0 0 197.238 0.234 20 30 ACEDRN CCC(=O)N(C)[C@H]1CCN(CC#N)C1 1032844859 630868064 /nfs/dbraw/zinc/86/80/64/630868064.db2.gz ALSBFLBPAFAUHX-VIFPVBQESA-N 0 0 195.266 0.453 20 30 ACEDRN C=CC[N@@H+](CC(=O)[O-])C[C@@H]1CCCO1 86138594 630868526 /nfs/dbraw/zinc/86/85/26/630868526.db2.gz JTGJPHCIOXKMPL-VIFPVBQESA-N 0 0 199.250 0.738 20 30 ACEDRN C=CC[N@@H+](CCCOC)CC(=O)[O-] 86138684 630868873 /nfs/dbraw/zinc/86/88/73/630868873.db2.gz ZEJUTVRTUZQADN-UHFFFAOYSA-N 0 0 187.239 0.596 20 30 ACEDRN C[C@@H]1COC[C@@H]1NC(=O)NCCC#N 922228816 630869008 /nfs/dbraw/zinc/86/90/08/630869008.db2.gz NVKXAUGLDSCKNW-SFYZADRCSA-N 0 0 197.238 0.234 20 30 ACEDRN C#CCN(C(=O)NCCC#N)C(C)C 922228396 630869428 /nfs/dbraw/zinc/86/94/28/630869428.db2.gz HPADUPSDBCMDJJ-UHFFFAOYSA-N 0 0 193.250 0.953 20 30 ACEDRN C[C@H]1COC[C@H]1NC(=O)NCCC#N 922228815 630869626 /nfs/dbraw/zinc/86/96/26/630869626.db2.gz NVKXAUGLDSCKNW-JGVFFNPUSA-N 0 0 197.238 0.234 20 30 ACEDRN C=CC[N@@H+](CC(=O)[O-])C[C@H]1CCCO1 86138595 630869834 /nfs/dbraw/zinc/86/98/34/630869834.db2.gz JTGJPHCIOXKMPL-SECBINFHSA-N 0 0 199.250 0.738 20 30 ACEDRN CC(=O)N(C)[C@H]1CCN(CC#N)C1 1032845038 630870000 /nfs/dbraw/zinc/87/00/00/630870000.db2.gz STFXYOABLMCLSG-VIFPVBQESA-N 0 0 181.239 0.063 20 30 ACEDRN CCC(=O)N(C)[C@@H]1CCN(CC#N)C1 1032844852 630870211 /nfs/dbraw/zinc/87/02/11/630870211.db2.gz ALSBFLBPAFAUHX-SECBINFHSA-N 0 0 195.266 0.453 20 30 ACEDRN C#C[C@@H](C)[NH2+]Cc1cn(C)nc1C 229551494 630870671 /nfs/dbraw/zinc/87/06/71/630870671.db2.gz JMSYCIUFXNWLMN-MRVPVSSYSA-N 0 0 177.251 0.840 20 30 ACEDRN C#CCCCCNC(=O)CCOC 229746848 630871369 /nfs/dbraw/zinc/87/13/69/630871369.db2.gz MPCWTEISXGHXKF-UHFFFAOYSA-N 0 0 183.251 0.943 20 30 ACEDRN C#CCCCCNC(=O)[C@@H]1CCOC1 229746465 630871378 /nfs/dbraw/zinc/87/13/78/630871378.db2.gz FXAPOTLDMQIYSX-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCCNC(=O)[C@H]1CCOC1 229746468 630871397 /nfs/dbraw/zinc/87/13/97/630871397.db2.gz FXAPOTLDMQIYSX-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCCCCNC(=O)c1ccn[nH]1 229746406 630871449 /nfs/dbraw/zinc/87/14/49/630871449.db2.gz AASSBNMNYQDLLX-UHFFFAOYSA-N 0 0 191.234 0.943 20 30 ACEDRN C#CCCCCNC(=O)[C@H](C)OC 229744814 630871458 /nfs/dbraw/zinc/87/14/58/630871458.db2.gz MXVJJHYOXGZAAH-VIFPVBQESA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCCCCNC(=O)[C@@H](C)OC 229744809 630871489 /nfs/dbraw/zinc/87/14/89/630871489.db2.gz MXVJJHYOXGZAAH-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCC(C)=O 229993153 630872534 /nfs/dbraw/zinc/87/25/34/630872534.db2.gz NMDPKVYGGMYHHZ-SECBINFHSA-N 0 0 181.235 0.884 20 30 ACEDRN C#C[C@H](CC)NC(=O)CCCCO 230023520 630872510 /nfs/dbraw/zinc/87/25/10/630872510.db2.gz LIPHDUBQULSKBW-SECBINFHSA-N 0 0 183.251 0.677 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCCCO 230023518 630872634 /nfs/dbraw/zinc/87/26/34/630872634.db2.gz LIPHDUBQULSKBW-VIFPVBQESA-N 0 0 183.251 0.677 20 30 ACEDRN C#CCCCNC(=O)c1cn(C)cn1 230175012 630877579 /nfs/dbraw/zinc/87/75/79/630877579.db2.gz MWZUUSNRUYECBP-UHFFFAOYSA-N 0 0 191.234 0.563 20 30 ACEDRN COC[C@H](C)NC(=O)C#CC1CC1 922357311 630873461 /nfs/dbraw/zinc/87/34/61/630873461.db2.gz ZWXFPUQEGAHRMG-QMMMGPOBSA-N 0 0 181.235 0.551 20 30 ACEDRN C#C[C@H](CC)NC(=O)O[C@H]1CNOC1 922525720 630874221 /nfs/dbraw/zinc/87/42/21/630874221.db2.gz NNLJRXGZVWGISX-SFYZADRCSA-N 0 0 198.222 0.028 20 30 ACEDRN C#C[C@H](CC)NCc1ncnn1CC 229958955 630874112 /nfs/dbraw/zinc/87/41/12/630874112.db2.gz UBPALTYUUXAKEA-SECBINFHSA-N 0 0 192.266 0.799 20 30 ACEDRN C#C[C@@H](CC)NCc1ncnn1C 229959475 630874237 /nfs/dbraw/zinc/87/42/37/630874237.db2.gz SBHOFEBBWWGHCQ-QMMMGPOBSA-N 0 0 178.239 0.317 20 30 ACEDRN CC(C)C(=O)n1ncc(C#N)c1N 82275733 630874971 /nfs/dbraw/zinc/87/49/71/630874971.db2.gz YVNXNYQJEMWDIL-UHFFFAOYSA-N 0 0 178.195 0.633 20 30 ACEDRN C#C[C@@H](CC)NCc1ncnn1CC 229958951 630875298 /nfs/dbraw/zinc/87/52/98/630875298.db2.gz UBPALTYUUXAKEA-VIFPVBQESA-N 0 0 192.266 0.799 20 30 ACEDRN C#C[C@@H](CC)NC(=O)CCC(C)=O 229993148 630875350 /nfs/dbraw/zinc/87/53/50/630875350.db2.gz NMDPKVYGGMYHHZ-VIFPVBQESA-N 0 0 181.235 0.884 20 30 ACEDRN N#Cc1nccnc1SC1COC1 86195174 630875471 /nfs/dbraw/zinc/87/54/71/630875471.db2.gz GHOMOOXNFQKEQP-UHFFFAOYSA-N 0 0 193.231 0.839 20 30 ACEDRN C#C[C@@H](CC)NC(=O)O[C@H]1CNOC1 922525721 630875670 /nfs/dbraw/zinc/87/56/70/630875670.db2.gz NNLJRXGZVWGISX-YUMQZZPRSA-N 0 0 198.222 0.028 20 30 ACEDRN C#CCN(CC)C(=O)c1cn(C)cn1 230161850 630876084 /nfs/dbraw/zinc/87/60/84/630876084.db2.gz XZHSNHQBXNNASM-UHFFFAOYSA-N 0 0 191.234 0.515 20 30 ACEDRN C=C[C@@H](O)C(=O)OCCOC1CC1 922759106 630876402 /nfs/dbraw/zinc/87/64/02/630876402.db2.gz CSVIDGDGQUNYQU-MRVPVSSYSA-N 0 0 186.207 0.256 20 30 ACEDRN C#CC(C)(C)NC(=O)c1cn(C)cn1 230170499 630876891 /nfs/dbraw/zinc/87/68/91/630876891.db2.gz YUPKAQMRCPZPRT-UHFFFAOYSA-N 0 0 191.234 0.562 20 30 ACEDRN C=C[C@H](O)C(=O)OCCOC1CC1 922759110 630877813 /nfs/dbraw/zinc/87/78/13/630877813.db2.gz CSVIDGDGQUNYQU-QMMMGPOBSA-N 0 0 186.207 0.256 20 30 ACEDRN CC#CC(=O)NCC(CC)(CC)CO 230220014 630877930 /nfs/dbraw/zinc/87/79/30/630877930.db2.gz WJWGOIUKGSCQIG-UHFFFAOYSA-N 0 0 197.278 0.925 20 30 ACEDRN C=C(Cl)CNC(=O)c1cn(C)cn1 230172529 630878376 /nfs/dbraw/zinc/87/83/76/630878376.db2.gz IZHXPHLOYQXZMG-UHFFFAOYSA-N 0 0 199.641 0.902 20 30 ACEDRN O=C(NO)c1cscn1 62357706 630878402 /nfs/dbraw/zinc/87/84/02/630878402.db2.gz KFCBKOKWTBFKTF-UHFFFAOYSA-N 0 0 144.155 0.262 20 30 ACEDRN C#CC(=O)NCCC[C@H](C)CO 230272112 630878452 /nfs/dbraw/zinc/87/84/52/630878452.db2.gz OPFGEVHLODPYLF-QMMMGPOBSA-N 0 0 169.224 0.144 20 30 ACEDRN C#CCCCN[C@H](CC)C(=O)OC 228727926 630878523 /nfs/dbraw/zinc/87/85/23/630878523.db2.gz BMKPLVLGTBUHDJ-SECBINFHSA-N 0 0 183.251 0.941 20 30 ACEDRN C#CCNC(=O)c1ccc(C)[nH]c1=O 132746150 630878632 /nfs/dbraw/zinc/87/86/32/630878632.db2.gz ULUNUYYHZZZSME-UHFFFAOYSA-N 0 0 190.202 0.046 20 30 ACEDRN C#CCSCC(=O)N(C)C1CC1 888460345 630878748 /nfs/dbraw/zinc/87/87/48/630878748.db2.gz OKCLRQKTEDFPOW-UHFFFAOYSA-N 0 0 183.276 0.974 20 30 ACEDRN C#CCN(CCO)CC(F)F 230321051 630879085 /nfs/dbraw/zinc/87/90/85/630879085.db2.gz YRIGYQZKNWDWLI-UHFFFAOYSA-N 0 0 163.167 0.179 20 30 ACEDRN CN(Cc1ccoc1)C[C@H](O)CC#N 929328918 630879375 /nfs/dbraw/zinc/87/93/75/630879375.db2.gz YTHTWEJCISFGHA-SNVBAGLBSA-N 0 0 194.234 0.986 20 30 ACEDRN C#CCCn1ccnc1[N+](=O)[O-] 198970887 630879543 /nfs/dbraw/zinc/87/95/43/630879543.db2.gz OSIALACPWZOXJE-UHFFFAOYSA-N 0 0 165.152 0.815 20 30 ACEDRN CONC(=O)Cc1ccc(C#N)cc1 226295803 630879551 /nfs/dbraw/zinc/87/95/51/630879551.db2.gz ZGJHULXLPTUZFB-UHFFFAOYSA-N 0 0 190.202 0.778 20 30 ACEDRN C#C[C@@H](C)NC(=O)Cc1ccncc1 700595456 630881752 /nfs/dbraw/zinc/88/17/52/630881752.db2.gz DGJVDMUDSPNBEZ-SECBINFHSA-N 0 0 188.230 0.762 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@H](C)NC(C)=O 700602101 630880384 /nfs/dbraw/zinc/88/03/84/630880384.db2.gz GZOYVLWKXNQRBR-VXNVDRBHSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CCNC(=O)c1ccc2n[nH]cc2c1 700584601 630880394 /nfs/dbraw/zinc/88/03/94/630880394.db2.gz GXUNOVCKJMNKOU-UHFFFAOYSA-N 0 0 199.213 0.926 20 30 ACEDRN C#C[C@H](C)NC(=O)Cc1ccncc1 700595457 630880574 /nfs/dbraw/zinc/88/05/74/630880574.db2.gz DGJVDMUDSPNBEZ-VIFPVBQESA-N 0 0 188.230 0.762 20 30 ACEDRN C#CCNC(=O)c1ccc(OC)nc1 700581293 630880602 /nfs/dbraw/zinc/88/06/02/630880602.db2.gz JADSCMLGMDMDGH-UHFFFAOYSA-N 0 0 190.202 0.453 20 30 ACEDRN C#CCNC(=O)/C=C\c1cnn(C)c1 700602149 630880838 /nfs/dbraw/zinc/88/08/38/630880838.db2.gz HPWZVCHUVINTOG-PLNGDYQASA-N 0 0 189.218 0.183 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@H](C)NC(C)=O 700602098 630880931 /nfs/dbraw/zinc/88/09/31/630880931.db2.gz GZOYVLWKXNQRBR-APPZFPTMSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CCCCNS(=O)(=O)C1CC1 230628354 630881024 /nfs/dbraw/zinc/88/10/24/630881024.db2.gz UNOQXIMIOAQBOP-UHFFFAOYSA-N 0 0 187.264 0.482 20 30 ACEDRN C#CCNC(=O)CCc1cccnc1 700585293 630881173 /nfs/dbraw/zinc/88/11/73/630881173.db2.gz QZEBHLKXBNQAAN-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN C#CCNC(=O)c1ccc(CO)cc1 700611764 630881194 /nfs/dbraw/zinc/88/11/94/630881194.db2.gz RURQNVRTURYYHF-UHFFFAOYSA-N 0 0 189.214 0.542 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](C)NC(C)=O 700601741 630881322 /nfs/dbraw/zinc/88/13/22/630881322.db2.gz CPJCDFFYRUQEOR-SSDOTTSWSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CCN(C)C(=O)Cc1ccncc1 700596265 630881695 /nfs/dbraw/zinc/88/16/95/630881695.db2.gz XOUOJPVSLZTCTQ-UHFFFAOYSA-N 0 0 188.230 0.716 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@H](C)NC(C)=O 700602099 630881699 /nfs/dbraw/zinc/88/16/99/630881699.db2.gz GZOYVLWKXNQRBR-CBAPKCEASA-N 0 0 196.250 0.039 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H](C)NC(C)=O 700601743 630881712 /nfs/dbraw/zinc/88/17/12/630881712.db2.gz CPJCDFFYRUQEOR-ZETCQYMHSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CCNC(=O)/C=C/c1cnn(C)c1 700602151 630881776 /nfs/dbraw/zinc/88/17/76/630881776.db2.gz HPWZVCHUVINTOG-SNAWJCMRSA-N 0 0 189.218 0.183 20 30 ACEDRN C#C[C@@H](CC)NC(=O)Cc1cc[nH]n1 700626845 630883414 /nfs/dbraw/zinc/88/34/14/630883414.db2.gz VDLWQDSGTZVWMI-QMMMGPOBSA-N 0 0 191.234 0.480 20 30 ACEDRN C#CCNC(=O)Cc1c(C)n[nH]c1C 700611842 630881930 /nfs/dbraw/zinc/88/19/30/630881930.db2.gz WAJPUWKGCQOTMZ-UHFFFAOYSA-N 0 0 191.234 0.318 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@H](C)NC(C)=O 700602100 630881968 /nfs/dbraw/zinc/88/19/68/630881968.db2.gz GZOYVLWKXNQRBR-IONNQARKSA-N 0 0 196.250 0.039 20 30 ACEDRN C#CCNC(=O)c1c(CC)noc1C 700580140 630882090 /nfs/dbraw/zinc/88/20/90/630882090.db2.gz PPWCUSYTJRNCKT-UHFFFAOYSA-N 0 0 192.218 0.908 20 30 ACEDRN C#CCCCNS(=O)(=O)CCC 230628371 630882151 /nfs/dbraw/zinc/88/21/51/630882151.db2.gz LTXOPZOQTWOJGO-UHFFFAOYSA-N 0 0 189.280 0.729 20 30 ACEDRN C#CCNC(=O)CCc1nc(C)no1 700595510 630882560 /nfs/dbraw/zinc/88/25/60/630882560.db2.gz JHJDKAFNJSRWEZ-UHFFFAOYSA-N 0 0 193.206 0.060 20 30 ACEDRN C#CCCCNc1nccn(C)c1=O 230919898 630882892 /nfs/dbraw/zinc/88/28/92/630882892.db2.gz MDDKUMVMGPTRKD-UHFFFAOYSA-N 0 0 191.234 0.606 20 30 ACEDRN C#CCCCNC(=O)c1cc(C)n[nH]1 700606086 630883169 /nfs/dbraw/zinc/88/31/69/630883169.db2.gz WAHLQQKYNPADSM-UHFFFAOYSA-N 0 0 191.234 0.861 20 30 ACEDRN C#CCNC(=O)CCc1ccncc1 700608080 630883245 /nfs/dbraw/zinc/88/32/45/630883245.db2.gz CTMNFJBSYBKIPR-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN C#C[C@H](CC)NC(=O)c1cc(C)n[nH]1 700605937 630883265 /nfs/dbraw/zinc/88/32/65/630883265.db2.gz SULDSAOBUHCCRU-MRVPVSSYSA-N 0 0 191.234 0.860 20 30 ACEDRN C#CCN(CC)C(=O)Cc1cc[nH]n1 700626205 630883593 /nfs/dbraw/zinc/88/35/93/630883593.db2.gz HJXLOCXLFISYAI-UHFFFAOYSA-N 0 0 191.234 0.434 20 30 ACEDRN C#CCN(CC)C(=O)c1cc(C)n[nH]1 700604983 630883656 /nfs/dbraw/zinc/88/36/56/630883656.db2.gz FYEKBAFOBLEQLG-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN C#CCNC(=O)COc1cc(C)on1 700626312 630883715 /nfs/dbraw/zinc/88/37/15/630883715.db2.gz LRKGBRHBWZFDOW-UHFFFAOYSA-N 0 0 194.190 0.111 20 30 ACEDRN C#CCNC(=O)CCc1ccccn1 700617170 630883736 /nfs/dbraw/zinc/88/37/36/630883736.db2.gz ZODQJKMDSDMZHI-UHFFFAOYSA-N 0 0 188.230 0.764 20 30 ACEDRN C#C[C@@H](CC)NC(=O)c1cc(C)n[nH]1 700605938 630883777 /nfs/dbraw/zinc/88/37/77/630883777.db2.gz SULDSAOBUHCCRU-QMMMGPOBSA-N 0 0 191.234 0.860 20 30 ACEDRN C#C[C@H](CC)NC(=O)Cc1cc[nH]n1 700626844 630883810 /nfs/dbraw/zinc/88/38/10/630883810.db2.gz VDLWQDSGTZVWMI-MRVPVSSYSA-N 0 0 191.234 0.480 20 30 ACEDRN C=CCN1CC(=O)N(CC2CC2)C1=O 700987622 630884030 /nfs/dbraw/zinc/88/40/30/630884030.db2.gz FYHZCNKETQDNHD-UHFFFAOYSA-N 0 0 194.234 0.847 20 30 ACEDRN C=CCONC(=O)NCC1CC1 701046204 630884051 /nfs/dbraw/zinc/88/40/51/630884051.db2.gz NEKUZLAJNJLYSC-UHFFFAOYSA-N 0 0 170.212 0.813 20 30 ACEDRN CCN(C(C)=O)[C@H]1CCN(CC#N)C1 1033713550 630884218 /nfs/dbraw/zinc/88/42/18/630884218.db2.gz CTABODYCSXIZHP-JTQLQIEISA-N 0 0 195.266 0.453 20 30 ACEDRN C#CCCCNC(=O)[C@H](COC)OC 701062296 630884226 /nfs/dbraw/zinc/88/42/26/630884226.db2.gz NKLZGGADAFPRFT-VIFPVBQESA-N 0 0 199.250 0.177 20 30 ACEDRN C#CC[C@H]1NC(=O)N(CC2CC2)C1=O 700988524 630884237 /nfs/dbraw/zinc/88/42/37/630884237.db2.gz XKDFCUWJQKOZND-MRVPVSSYSA-N 0 0 192.218 0.340 20 30 ACEDRN C#CC[C@@H]1NC(=O)N(CC2CC2)C1=O 700988526 630884288 /nfs/dbraw/zinc/88/42/88/630884288.db2.gz XKDFCUWJQKOZND-QMMMGPOBSA-N 0 0 192.218 0.340 20 30 ACEDRN C#CCCCNC(=O)[C@@H](COC)OC 701062293 630884379 /nfs/dbraw/zinc/88/43/79/630884379.db2.gz NKLZGGADAFPRFT-SECBINFHSA-N 0 0 199.250 0.177 20 30 ACEDRN CCN(C(C)=O)[C@@H]1CCN(CC#N)C1 1033713551 630884507 /nfs/dbraw/zinc/88/45/07/630884507.db2.gz CTABODYCSXIZHP-SNVBAGLBSA-N 0 0 195.266 0.453 20 30 ACEDRN C=C(Cl)CNC(=O)c1cncnc1 230880072 630884786 /nfs/dbraw/zinc/88/47/86/630884786.db2.gz CDBKNUABIYJURP-UHFFFAOYSA-N 0 0 197.625 0.959 20 30 ACEDRN C[C@@H](C#N)CN(C)C[C@@H]1COCCO1 701492387 630884913 /nfs/dbraw/zinc/88/49/13/630884913.db2.gz LBIHDOGXVMALSV-VHSXEESVSA-N 0 0 198.266 0.493 20 30 ACEDRN CCO[C@H]1CCN(C(=O)[C@H](C)C#N)C1 701827396 630884950 /nfs/dbraw/zinc/88/49/50/630884950.db2.gz WBKNWWZKVYDQFU-BDAKNGLRSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CCCCNC(=O)c1cncnc1 230878696 630885256 /nfs/dbraw/zinc/88/52/56/630885256.db2.gz NBDULNOFPNUZHL-UHFFFAOYSA-N 0 0 189.218 0.620 20 30 ACEDRN CC#CC(=O)NC[C@](C)(O)CCC 230675418 630885839 /nfs/dbraw/zinc/88/58/39/630885839.db2.gz FSINHGNBPGJLTI-SNVBAGLBSA-N 0 0 183.251 0.677 20 30 ACEDRN CC#CC(=O)NC[C@@](C)(O)CCC 230675415 630885853 /nfs/dbraw/zinc/88/58/53/630885853.db2.gz FSINHGNBPGJLTI-JTQLQIEISA-N 0 0 183.251 0.677 20 30 ACEDRN C[C@H](C#N)CN(C)C[C@H]1COCCO1 701492389 630886299 /nfs/dbraw/zinc/88/62/99/630886299.db2.gz LBIHDOGXVMALSV-ZJUUUORDSA-N 0 0 198.266 0.493 20 30 ACEDRN C#CC(=O)N1CC[C@@H](OC(C)C)C1 701771875 630886320 /nfs/dbraw/zinc/88/63/20/630886320.db2.gz QQXGLMIWNGKOEV-SECBINFHSA-N 0 0 181.235 0.646 20 30 ACEDRN Cc1nnccc1C(=O)NCCC#N 701767291 630886329 /nfs/dbraw/zinc/88/63/29/630886329.db2.gz LFXGPEZCRNMRDA-UHFFFAOYSA-N 0 0 190.206 0.429 20 30 ACEDRN CCO[C@H]1CCN(C(=O)[C@@H](C)C#N)C1 701827542 630886342 /nfs/dbraw/zinc/88/63/42/630886342.db2.gz WBKNWWZKVYDQFU-IUCAKERBSA-N 0 0 196.250 0.783 20 30 ACEDRN C#CC[N@H+]1CC[C@H](OCC)C1 701674880 630886620 /nfs/dbraw/zinc/88/66/20/630886620.db2.gz VVYMJGKISLCMIC-VIFPVBQESA-N 0 0 153.225 0.730 20 30 ACEDRN C#C[C@H](C)NC(=O)CC(C)(C)OC 230949421 630886642 /nfs/dbraw/zinc/88/66/42/630886642.db2.gz MXQXARZANDCMOC-QMMMGPOBSA-N 0 0 183.251 0.939 20 30 ACEDRN C[C@@H](C#N)CN(C)C[C@H]1COCCO1 701492386 630887041 /nfs/dbraw/zinc/88/70/41/630887041.db2.gz LBIHDOGXVMALSV-UWVGGRQHSA-N 0 0 198.266 0.493 20 30 ACEDRN C#CC(=O)NCc1cnccc1OC 701501452 630887088 /nfs/dbraw/zinc/88/70/88/630887088.db2.gz RNBYLRBDIAIQRQ-UHFFFAOYSA-N 0 0 190.202 0.340 20 30 ACEDRN C=C(C)COC(=O)C(C)(C)O 231187061 630887118 /nfs/dbraw/zinc/88/71/18/630887118.db2.gz WWKRPCCUJCWRBS-UHFFFAOYSA-N 0 0 158.197 0.877 20 30 ACEDRN C=C1CN(C(=O)COCCOC)C1 701565962 630887138 /nfs/dbraw/zinc/88/71/38/630887138.db2.gz SIZZMHKWGLAOJR-UHFFFAOYSA-N 0 0 185.223 0.048 20 30 ACEDRN Cc1ncc(CNCCC#N)n1C 701604803 630887156 /nfs/dbraw/zinc/88/71/56/630887156.db2.gz KFTGPOCEPIYJIG-UHFFFAOYSA-N 0 0 178.239 0.732 20 30 ACEDRN C#CC(=O)N1CC[C@H](OCC)C1 701774616 630887308 /nfs/dbraw/zinc/88/73/08/630887308.db2.gz YUQFXQNDSJOUMI-QMMMGPOBSA-N 0 0 167.208 0.257 20 30 ACEDRN C[C@H](C#N)CN(C)C[C@@H]1COCCO1 701492385 630887684 /nfs/dbraw/zinc/88/76/84/630887684.db2.gz LBIHDOGXVMALSV-NXEZZACHSA-N 0 0 198.266 0.493 20 30 ACEDRN C#CCN(C)C(=O)CC(C)(C)OC 230949388 630887719 /nfs/dbraw/zinc/88/77/19/630887719.db2.gz NVGKWUPHBDGHKK-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN C#CCNC(=O)CC(C)(C)OC 230949359 630887861 /nfs/dbraw/zinc/88/78/61/630887861.db2.gz NKKJIHJGVCVMIL-UHFFFAOYSA-N 0 0 169.224 0.551 20 30 ACEDRN Cc1cc(C(=O)NO)on1 44290137 630888047 /nfs/dbraw/zinc/88/80/47/630888047.db2.gz SLJADHXGEKBPEA-UHFFFAOYSA-N 0 0 142.114 0.102 20 30 ACEDRN C#CCNC(=O)CSc1ncc[nH]1 231165561 630888980 /nfs/dbraw/zinc/88/89/80/630888980.db2.gz STTYJRKQBVMZKW-UHFFFAOYSA-N 0 0 195.247 0.251 20 30 ACEDRN CC1(C)COCCN1C[C@H](O)CC#N 929348796 630889806 /nfs/dbraw/zinc/88/98/06/630889806.db2.gz VKPYANVREHPYLC-SECBINFHSA-N 0 0 198.266 0.372 20 30 ACEDRN C#CCCCN(CCO)CC(F)F 231343145 630889846 /nfs/dbraw/zinc/88/98/46/630889846.db2.gz FSBAJNFAWFCCGZ-UHFFFAOYSA-N 0 0 191.221 0.959 20 30 ACEDRN N#CCC(=O)NC[C@H]1CCC=CO1 231387609 630890038 /nfs/dbraw/zinc/89/00/38/630890038.db2.gz UBWZLECSVFOKIN-MRVPVSSYSA-N 0 0 180.207 0.709 20 30 ACEDRN C#CCCN(CCO)CC(F)F 231343136 630890127 /nfs/dbraw/zinc/89/01/27/630890127.db2.gz PPHNZMUEYXIBRT-UHFFFAOYSA-N 0 0 177.194 0.569 20 30 ACEDRN N#CCC(=O)NC[C@@H]1CCC=CO1 231387634 630890300 /nfs/dbraw/zinc/89/03/00/630890300.db2.gz UBWZLECSVFOKIN-QMMMGPOBSA-N 0 0 180.207 0.709 20 30 ACEDRN CN1C(=O)CCC[C@H]1C(=O)OCC#N 922998381 630891057 /nfs/dbraw/zinc/89/10/57/630891057.db2.gz JCAFHPPUMPOSGR-ZETCQYMHSA-N 0 0 196.206 0.064 20 30 ACEDRN C#CCOC(=O)[C@H]1CCCC(=O)N1C 922999997 630891412 /nfs/dbraw/zinc/89/14/12/630891412.db2.gz JEJREPKZSBLRQR-MRVPVSSYSA-N 0 0 195.218 0.174 20 30 ACEDRN CN1C(=O)CCC[C@@H]1C(=O)OCC#N 922998377 630891856 /nfs/dbraw/zinc/89/18/56/630891856.db2.gz JCAFHPPUMPOSGR-SSDOTTSWSA-N 0 0 196.206 0.064 20 30 ACEDRN C#CCOC(=O)[C@@H]1CCCC(=O)N1C 923000002 630891939 /nfs/dbraw/zinc/89/19/39/630891939.db2.gz JEJREPKZSBLRQR-QMMMGPOBSA-N 0 0 195.218 0.174 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@H]1CC[N@@H+]1C 923215348 630892758 /nfs/dbraw/zinc/89/27/58/630892758.db2.gz DZPNYYVYRAJTON-DTWKUNHWSA-N 0 0 195.266 0.011 20 30 ACEDRN C=CCCNC(=O)N[C@H]1COC[C@H]1C 923221992 630892782 /nfs/dbraw/zinc/89/27/82/630892782.db2.gz BXYIEUCRDJYOBU-BDAKNGLRSA-N 0 0 198.266 0.897 20 30 ACEDRN CC#CCNC(=O)N[C@H]1COC[C@H]1C 923216465 630892811 /nfs/dbraw/zinc/89/28/11/630892811.db2.gz GVOUDEIBVXUWSO-BDAKNGLRSA-N 0 0 196.250 0.344 20 30 ACEDRN C=CCCNC(=O)NC[C@@H]1CC[N@H+]1C 923222815 630892875 /nfs/dbraw/zinc/89/28/75/630892875.db2.gz OYRBMZIPIPHAML-VIFPVBQESA-N 0 0 197.282 0.566 20 30 ACEDRN C#CC[C@@H](CO)NC(=O)NCCC=C 923222432 630892903 /nfs/dbraw/zinc/89/29/03/630892903.db2.gz KULMXJNTLHXDDP-VIFPVBQESA-N 0 0 196.250 0.246 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1COC[C@H]1C 923215338 630893006 /nfs/dbraw/zinc/89/30/06/630893006.db2.gz DUBVXUOYWKCJSZ-HRDYMLBCSA-N 0 0 196.250 0.342 20 30 ACEDRN C=CCCNC(=O)N[C@H]1COC[C@@H]1C 923221995 630893016 /nfs/dbraw/zinc/89/30/16/630893016.db2.gz BXYIEUCRDJYOBU-IUCAKERBSA-N 0 0 198.266 0.897 20 30 ACEDRN C=CCCNC(=O)N[C@H]1C[C@H](CO)C1 923223957 630893095 /nfs/dbraw/zinc/89/30/95/630893095.db2.gz ACFHEFZBGBSACZ-KYZUINATSA-N 0 0 198.266 0.633 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1C[C@H](CO)C1 923215453 630893484 /nfs/dbraw/zinc/89/34/84/630893484.db2.gz HFNIZNHPJISLNL-CIUDSAMLSA-N 0 0 196.250 0.078 20 30 ACEDRN C#CC[C@H](CO)NC(=O)NCCC=C 923222431 630893612 /nfs/dbraw/zinc/89/36/12/630893612.db2.gz KULMXJNTLHXDDP-SECBINFHSA-N 0 0 196.250 0.246 20 30 ACEDRN C#C[C@@H](C)NC(=O)N[C@H]1C[C@H](CO)C1 923215454 630893803 /nfs/dbraw/zinc/89/38/03/630893803.db2.gz HFNIZNHPJISLNL-IWSPIJDZSA-N 0 0 196.250 0.078 20 30 ACEDRN CC#CCNC(=O)NC[C@@H]1CC[N@@H+]1C 923217809 630893868 /nfs/dbraw/zinc/89/38/68/630893868.db2.gz JCPWOSRYKZYMLW-VIFPVBQESA-N 0 0 195.266 0.013 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1COC[C@H]1C 923216470 630894105 /nfs/dbraw/zinc/89/41/05/630894105.db2.gz GVOUDEIBVXUWSO-RKDXNWHRSA-N 0 0 196.250 0.344 20 30 ACEDRN C=CCCNC(=O)NC[C@H]1CC[N@H+]1C 923222814 630894231 /nfs/dbraw/zinc/89/42/31/630894231.db2.gz OYRBMZIPIPHAML-SECBINFHSA-N 0 0 197.282 0.566 20 30 ACEDRN CC#CCNC(=O)N[C@H]1COC[C@@H]1C 923216469 630894311 /nfs/dbraw/zinc/89/43/11/630894311.db2.gz GVOUDEIBVXUWSO-IUCAKERBSA-N 0 0 196.250 0.344 20 30 ACEDRN C=CCCNC(=O)N[C@@H]1COC[C@@H]1C 923221994 630894347 /nfs/dbraw/zinc/89/43/47/630894347.db2.gz BXYIEUCRDJYOBU-DTWKUNHWSA-N 0 0 198.266 0.897 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1COC[C@H]1C 923215339 630894382 /nfs/dbraw/zinc/89/43/82/630894382.db2.gz DUBVXUOYWKCJSZ-VGMNWLOBSA-N 0 0 196.250 0.342 20 30 ACEDRN C=CCCNC(=O)N[C@@H]1COC(=O)C1 923222926 630894445 /nfs/dbraw/zinc/89/44/45/630894445.db2.gz SIBVYQCUGPECLN-ZETCQYMHSA-N 0 0 198.222 0.177 20 30 ACEDRN C#C[C@H](C)NC(=O)NC[C@@H]1CC[N@@H+]1C 923215349 630894465 /nfs/dbraw/zinc/89/44/65/630894465.db2.gz DZPNYYVYRAJTON-IUCAKERBSA-N 0 0 195.266 0.011 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@H]1CC[N@@H+]1C 923215350 630894520 /nfs/dbraw/zinc/89/45/20/630894520.db2.gz DZPNYYVYRAJTON-RKDXNWHRSA-N 0 0 195.266 0.011 20 30 ACEDRN CC#CCNC(=O)NC[C@H]1CC[N@@H+]1C 923217806 630894579 /nfs/dbraw/zinc/89/45/79/630894579.db2.gz JCPWOSRYKZYMLW-SECBINFHSA-N 0 0 195.266 0.013 20 30 ACEDRN C=CCCNC(=O)O[C@H]1CNOC1 923222649 630894723 /nfs/dbraw/zinc/89/47/23/630894723.db2.gz NPHNNYHARBZULA-ZETCQYMHSA-N 0 0 186.211 0.192 20 30 ACEDRN C=CCCNC(=O)N[C@@H]1COC[C@H]1C 923221997 630894847 /nfs/dbraw/zinc/89/48/47/630894847.db2.gz BXYIEUCRDJYOBU-RKDXNWHRSA-N 0 0 198.266 0.897 20 30 ACEDRN C#C[C@@H](C)NC(=O)NC[C@@H]1CC[N@@H+]1C 923215347 630894851 /nfs/dbraw/zinc/89/48/51/630894851.db2.gz DZPNYYVYRAJTON-BDAKNGLRSA-N 0 0 195.266 0.011 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@H]1COC[C@@H]1C 923215337 630894886 /nfs/dbraw/zinc/89/48/86/630894886.db2.gz DUBVXUOYWKCJSZ-CIUDSAMLSA-N 0 0 196.250 0.342 20 30 ACEDRN C#C[C@H](C)NC(=O)N[C@@H]1COC[C@@H]1C 923215340 630894890 /nfs/dbraw/zinc/89/48/90/630894890.db2.gz DUBVXUOYWKCJSZ-XHNCKOQMSA-N 0 0 196.250 0.342 20 30 ACEDRN CC#CCNC(=O)N[C@@H]1COC[C@@H]1C 923216467 630894945 /nfs/dbraw/zinc/89/49/45/630894945.db2.gz GVOUDEIBVXUWSO-DTWKUNHWSA-N 0 0 196.250 0.344 20 30 ACEDRN C=CCC[C@@H](O)CN1CC=CCN1 923429453 630896459 /nfs/dbraw/zinc/89/64/59/630896459.db2.gz UMKLHUROBKMPOT-SNVBAGLBSA-N 0 0 182.267 0.690 20 30 ACEDRN C=CCC[C@H](O)CN1CC=CCN1 923429452 630897291 /nfs/dbraw/zinc/89/72/91/630897291.db2.gz UMKLHUROBKMPOT-JTQLQIEISA-N 0 0 182.267 0.690 20 30 ACEDRN C#CCNC(=O)COC(F)(F)F 929384088 630898416 /nfs/dbraw/zinc/89/84/16/630898416.db2.gz VMURFQJAOWULBX-UHFFFAOYSA-N 0 0 181.113 0.272 20 30 ACEDRN C#CCOC(=O)[C@H]1[C@H]2C(=O)CC[C@H]21 923586531 630902342 /nfs/dbraw/zinc/90/23/42/630902342.db2.gz RGBJBZBRQWENDU-FTLITQJKSA-N 0 0 178.187 0.388 20 30 ACEDRN C#CCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]21 923586528 630902367 /nfs/dbraw/zinc/90/23/67/630902367.db2.gz RGBJBZBRQWENDU-CNUIFLNQSA-N 0 0 178.187 0.388 20 30 ACEDRN O=C(Cc1ccco1)NO 60122045 630903059 /nfs/dbraw/zinc/90/30/59/630903059.db2.gz WAMQDQNRFZGEIL-UHFFFAOYSA-N 0 0 141.126 0.328 20 30 ACEDRN C#CCCCNC(=O)COC(C)C 231574291 630903617 /nfs/dbraw/zinc/90/36/17/630903617.db2.gz SEEMCOHQHVJWPD-UHFFFAOYSA-N 0 0 183.251 0.941 20 30 ACEDRN C#C[C@@H](CC)NC(=O)COC(C)C 233907487 630903627 /nfs/dbraw/zinc/90/36/27/630903627.db2.gz BYSUBVGNYKWOKS-VIFPVBQESA-N 0 0 183.251 0.939 20 30 ACEDRN CC(=O)N[C@@H]1CCN(CC#N)[C@@H](C)C1 946933102 630903669 /nfs/dbraw/zinc/90/36/69/630903669.db2.gz RRUGFXBMRWSRAX-WCBMZHEXSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N[C@H]1CCN(CC#N)[C@H](C)C1 946933101 630904163 /nfs/dbraw/zinc/90/41/63/630904163.db2.gz RRUGFXBMRWSRAX-SCZZXKLOSA-N 0 0 195.266 0.499 20 30 ACEDRN CC(=O)N[C@H]1CCN(CC#N)[C@@H](C)C1 946933103 630904532 /nfs/dbraw/zinc/90/45/32/630904532.db2.gz RRUGFXBMRWSRAX-WPRPVWTQSA-N 0 0 195.266 0.499 20 30 ACEDRN C#CCN(CC)C(=O)C(C)(C)O 233441552 630904567 /nfs/dbraw/zinc/90/45/67/630904567.db2.gz RZIKEZBXLHVPNG-UHFFFAOYSA-N 0 0 169.224 0.239 20 30 ACEDRN C#CC(=O)N1CCC[C@H](CC#N)C1 701287928 630904771 /nfs/dbraw/zinc/90/47/71/630904771.db2.gz UDXQGEGHEUTRBM-SECBINFHSA-N 0 0 176.219 0.772 20 30 ACEDRN CC(=O)N[C@@H]1CCN(CC#N)[C@H](C)C1 946933100 630904880 /nfs/dbraw/zinc/90/48/80/630904880.db2.gz RRUGFXBMRWSRAX-PSASIEDQSA-N 0 0 195.266 0.499 20 30 ACEDRN C#C[C@@H](CCC)NC(=O)COC 233295288 630905012 /nfs/dbraw/zinc/90/50/12/630905012.db2.gz QWZIOZLIOCZROX-QMMMGPOBSA-N 0 0 169.224 0.551 20 30 ACEDRN C=CCCCn1cc(C(N)=O)cn1 388343383 630905490 /nfs/dbraw/zinc/90/54/90/630905490.db2.gz KRPGPSOHKOMPPA-UHFFFAOYSA-N 0 0 179.223 0.948 20 30 ACEDRN C/C=C/C=C/C(=O)N(CC#N)CC#N 749372360 630906459 /nfs/dbraw/zinc/90/64/59/630906459.db2.gz QBIFNVJJOOOBSW-MQQKCMAXSA-N 0 0 189.218 0.994 20 30 ACEDRN C#CCNC(=O)NCC1CCOCC1 749187404 630906891 /nfs/dbraw/zinc/90/68/91/630906891.db2.gz KIUYICNYMFUTDC-UHFFFAOYSA-N 0 0 196.250 0.345 20 30 ACEDRN C/C=C/C=C\C(=O)N(CC#N)CC#N 749372353 630907342 /nfs/dbraw/zinc/90/73/42/630907342.db2.gz QBIFNVJJOOOBSW-IAROGAJJSA-N 0 0 189.218 0.994 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cnn(C)c1 753428537 630907900 /nfs/dbraw/zinc/90/79/00/630907900.db2.gz ODLGVNJEWKOWMP-QMMMGPOBSA-N 0 0 193.206 0.879 20 30 ACEDRN CC[C@H](C#N)OC(=O)CN(C)C(C)=O 753413925 630908058 /nfs/dbraw/zinc/90/80/58/630908058.db2.gz STLQOEAVZPEQAW-MRVPVSSYSA-N 0 0 198.222 0.310 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cnn(C)c1 753428534 630908155 /nfs/dbraw/zinc/90/81/55/630908155.db2.gz ODLGVNJEWKOWMP-MRVPVSSYSA-N 0 0 193.206 0.879 20 30 ACEDRN CC[C@@H](C#N)OC(=O)C1=COCCO1 753413838 630908173 /nfs/dbraw/zinc/90/81/73/630908173.db2.gz QWJFYTZERWGJIE-ZETCQYMHSA-N 0 0 197.190 0.720 20 30 ACEDRN C#CCCCC(=O)NOCCCOC 805042485 630908184 /nfs/dbraw/zinc/90/81/84/630908184.db2.gz UMDKNBWYUODISO-UHFFFAOYSA-N 0 0 199.250 0.874 20 30 ACEDRN CC[C@@H](C#N)OC(=O)CN(C)C(C)=O 753413926 630908240 /nfs/dbraw/zinc/90/82/40/630908240.db2.gz STLQOEAVZPEQAW-QMMMGPOBSA-N 0 0 198.222 0.310 20 30 ACEDRN CC[C@@H](C#N)OC(=O)Cn1cccn1 753428877 630908281 /nfs/dbraw/zinc/90/82/81/630908281.db2.gz RFYFDIVJSUFODI-QMMMGPOBSA-N 0 0 193.206 0.728 20 30 ACEDRN CC[C@H](C#N)OC(=O)C1=COCCO1 753413837 630908298 /nfs/dbraw/zinc/90/82/98/630908298.db2.gz QWJFYTZERWGJIE-SSDOTTSWSA-N 0 0 197.190 0.720 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1ccnn1C 753422668 630908421 /nfs/dbraw/zinc/90/84/21/630908421.db2.gz YZNNMTIPCUYBBU-SSDOTTSWSA-N 0 0 193.206 0.879 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1ccnn1C 753422671 630908471 /nfs/dbraw/zinc/90/84/71/630908471.db2.gz YZNNMTIPCUYBBU-ZETCQYMHSA-N 0 0 193.206 0.879 20 30 ACEDRN CC[C@H](C#N)OC(=O)Cn1cccn1 753428876 630908476 /nfs/dbraw/zinc/90/84/76/630908476.db2.gz RFYFDIVJSUFODI-MRVPVSSYSA-N 0 0 193.206 0.728 20 30 ACEDRN C#CC(=O)N[C@@H](C)Cc1ccncc1 754063994 630908989 /nfs/dbraw/zinc/90/89/89/630908989.db2.gz IWZVCCYWCZCEFB-VIFPVBQESA-N 0 0 188.230 0.762 20 30 ACEDRN C#CC(=O)N[C@H](C)Cc1ccncc1 754063993 630909019 /nfs/dbraw/zinc/90/90/19/630909019.db2.gz IWZVCCYWCZCEFB-SECBINFHSA-N 0 0 188.230 0.762 20 30 ACEDRN C#CC(=O)N[C@H](CC(=O)OC)C1CC1 754063525 630909051 /nfs/dbraw/zinc/90/90/51/630909051.db2.gz ILGOCYZOLPYBBU-MRVPVSSYSA-N 0 0 195.218 0.078 20 30 ACEDRN C#CC(=O)N[C@@H](CC(=O)OC)C1CC1 754063546 630909092 /nfs/dbraw/zinc/90/90/92/630909092.db2.gz ILGOCYZOLPYBBU-QMMMGPOBSA-N 0 0 195.218 0.078 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1C[C@]12CCOC2 764640698 630911215 /nfs/dbraw/zinc/91/12/15/630911215.db2.gz RBOJHBWKJYPQDK-WEDXCCLWSA-N 0 0 195.218 0.868 20 30 ACEDRN C#CCCCC(=O)NCc1ncc[nH]1 760324321 630910200 /nfs/dbraw/zinc/91/02/00/630910200.db2.gz VXBFTNBTSPSCKM-UHFFFAOYSA-N 0 0 191.234 0.829 20 30 ACEDRN CC#CC(=O)N[C@H]1CC[C@@H](CO)CC1 764633880 630910848 /nfs/dbraw/zinc/91/08/48/630910848.db2.gz VBIKLHSGAAZPDY-AOOOYVTPSA-N 0 0 195.262 0.677 20 30 ACEDRN COC(=O)CCCC(=O)O[C@@H](C)C#N 764584273 630911032 /nfs/dbraw/zinc/91/10/32/630911032.db2.gz PDSKDYSLABHYCS-ZETCQYMHSA-N 0 0 199.206 0.785 20 30 ACEDRN CC#CC(=O)N[C@H]1CC[C@H](CO)CC1 764633887 630911042 /nfs/dbraw/zinc/91/10/42/630911042.db2.gz VBIKLHSGAAZPDY-MGCOHNPYSA-N 0 0 195.262 0.677 20 30 ACEDRN CC#CC(=O)N1CC[C@]2(CCOC2)C1 764610123 630911051 /nfs/dbraw/zinc/91/10/51/630911051.db2.gz MRPXAJVCCCKGLQ-NSHDSACASA-N 0 0 193.246 0.649 20 30 ACEDRN C#CCNC(=O)c1ccnn1C(C)C 764589862 630911073 /nfs/dbraw/zinc/91/10/73/630911073.db2.gz RJQWEVOMGHQYOM-UHFFFAOYSA-N 0 0 191.234 0.827 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1C[C@@]12CCOC2 764640695 630911202 /nfs/dbraw/zinc/91/12/02/630911202.db2.gz RBOJHBWKJYPQDK-NQMVMOMDSA-N 0 0 195.218 0.868 20 30 ACEDRN CC#CC(=O)N1CC[C@@]2(CCOC2)C1 764610120 630911328 /nfs/dbraw/zinc/91/13/28/630911328.db2.gz MRPXAJVCCCKGLQ-LLVKDONJSA-N 0 0 193.246 0.649 20 30 ACEDRN COC(=O)CCCC(=O)O[C@H](C)C#N 764584272 630911354 /nfs/dbraw/zinc/91/13/54/630911354.db2.gz PDSKDYSLABHYCS-SSDOTTSWSA-N 0 0 199.206 0.785 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@@H]1C[C@@]12CCOC2 764640689 630911369 /nfs/dbraw/zinc/91/13/69/630911369.db2.gz RBOJHBWKJYPQDK-KHQFGBGNSA-N 0 0 195.218 0.868 20 30 ACEDRN CC#CCOC(=O)CCCC(=O)OC 764594519 630911493 /nfs/dbraw/zinc/91/14/93/630911493.db2.gz KZYJKIUNTRBLDS-UHFFFAOYSA-N 0 0 198.218 0.896 20 30 ACEDRN CC#CC(=O)N1CCOCC12CCC2 764624799 630911500 /nfs/dbraw/zinc/91/15/00/630911500.db2.gz JBUZOBUAOJQRIT-UHFFFAOYSA-N 0 0 193.246 0.791 20 30 ACEDRN C[C@H](C#N)OC(=O)[C@H]1C[C@]12CCOC2 764640693 630911517 /nfs/dbraw/zinc/91/15/17/630911517.db2.gz RBOJHBWKJYPQDK-MRTMQBJTSA-N 0 0 195.218 0.868 20 30 ACEDRN CC#CC(=O)NOCc1cccnc1 764627230 630911533 /nfs/dbraw/zinc/91/15/33/630911533.db2.gz QUFCXDITNFTBTJ-UHFFFAOYSA-N 0 0 190.202 0.653 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CCOCC1 767047190 630911794 /nfs/dbraw/zinc/91/17/94/630911794.db2.gz RAKUANCSPYZTNV-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCC(C)(C)C(=O)NCC(=O)OC 767045122 630911913 /nfs/dbraw/zinc/91/19/13/630911913.db2.gz DXZGHZQFOKTKOB-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCC(C)(C)C(=O)OCC(=O)NC 767078572 630911970 /nfs/dbraw/zinc/91/19/70/630911970.db2.gz CQGBMKFGMRXGGS-UHFFFAOYSA-N 0 0 197.234 0.325 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@H](C)C(N)=O 767048548 630912007 /nfs/dbraw/zinc/91/20/07/630912007.db2.gz XCDIZFGOYJNNTJ-SSDOTTSWSA-N 0 0 196.250 0.026 20 30 ACEDRN C#CCC(C)(C)C(=O)N[C@@H](C)C(N)=O 767048572 630912656 /nfs/dbraw/zinc/91/26/56/630912656.db2.gz XCDIZFGOYJNNTJ-ZETCQYMHSA-N 0 0 196.250 0.026 20 30 ACEDRN C#C[C@@H](C)N(C)c1nccc(OC)n1 767440948 630912916 /nfs/dbraw/zinc/91/29/16/630912916.db2.gz XHRWDOUDXRDYFY-MRVPVSSYSA-N 0 0 191.234 0.943 20 30 ACEDRN C#C[C@H](C)N(C)c1cc(C#N)ncn1 767439997 630913556 /nfs/dbraw/zinc/91/35/56/630913556.db2.gz PMEZUBGTTINONV-QMMMGPOBSA-N 0 0 186.218 0.806 20 30 ACEDRN C#C[C@H](C)N(C)c1nccc(OC)n1 767440949 630913572 /nfs/dbraw/zinc/91/35/72/630913572.db2.gz XHRWDOUDXRDYFY-QMMMGPOBSA-N 0 0 191.234 0.943 20 30 ACEDRN C#C[C@@H](C)N(C)c1cc(C#N)ncn1 767439900 630913616 /nfs/dbraw/zinc/91/36/16/630913616.db2.gz PMEZUBGTTINONV-MRVPVSSYSA-N 0 0 186.218 0.806 20 30 ACEDRN C1COCCC(=NN2CCOCC2)C1 770597443 630915203 /nfs/dbraw/zinc/91/52/03/630915203.db2.gz YEHMTYCRSOUUEF-UHFFFAOYSA-N 0 0 198.266 0.875 20 30 ACEDRN O=C1N=NCN1N=CC[C@@H]1CCOC1 770615162 630915211 /nfs/dbraw/zinc/91/52/11/630915211.db2.gz NTEPBTRUXADXIG-SSDOTTSWSA-N 0 0 196.210 0.244 20 30 ACEDRN Cc1ccoc1C=NN1CN=NC1=O 770613722 630915275 /nfs/dbraw/zinc/91/52/75/630915275.db2.gz CABLPAYSYCGDQO-UHFFFAOYSA-N 0 0 192.178 0.767 20 30 ACEDRN Cn1cccc1C=NN1CN=NC1=O 770615206 630915336 /nfs/dbraw/zinc/91/53/36/630915336.db2.gz JIOKUFNRNFHFBN-UHFFFAOYSA-N 0 0 191.194 0.204 20 30 ACEDRN O=C1N=NCN1N=CC1CCOCC1 770614554 630915442 /nfs/dbraw/zinc/91/54/42/630915442.db2.gz CGAXSELXAHCMNA-UHFFFAOYSA-N 0 0 196.210 0.244 20 30 ACEDRN O=C1N=NCN1N=CC[C@H]1CCOC1 770615164 630915504 /nfs/dbraw/zinc/91/55/04/630915504.db2.gz NTEPBTRUXADXIG-ZETCQYMHSA-N 0 0 196.210 0.244 20 30 ACEDRN NC(=O)CON=Cc1ccc(F)nc1 777442071 630915938 /nfs/dbraw/zinc/91/59/38/630915938.db2.gz FFTMDGOUJQKNMK-UHFFFAOYSA-N 0 0 197.169 0.057 20 30 ACEDRN C[C@H](CO)NN=Cc1ccc(F)nc1 777438214 630915984 /nfs/dbraw/zinc/91/59/84/630915984.db2.gz AERFUKYDISPJNI-SSDOTTSWSA-N 0 0 197.213 0.525 20 30 ACEDRN C[C@@H]1CC(NC(=O)C2=COCC2)=NO1 777434844 630915997 /nfs/dbraw/zinc/91/59/97/630915997.db2.gz AIJORCFADGRNQR-ZCFIWIBFSA-N 0 0 196.206 0.529 20 30 ACEDRN C[C@H]1CC(NC(=O)C2=COCC2)=NO1 777434843 630916040 /nfs/dbraw/zinc/91/60/40/630916040.db2.gz AIJORCFADGRNQR-LURJTMIESA-N 0 0 196.206 0.529 20 30 ACEDRN C[C@H]1CC(NC(=O)C2CC(=O)C2)=NO1 777435241 630916116 /nfs/dbraw/zinc/91/61/16/630916116.db2.gz DPVPMJZWVIOTGB-YFKPBYRVSA-N 0 0 196.206 0.204 20 30 ACEDRN C[C@@H]1CC(NC(=O)C2CC(=O)C2)=NO1 777435235 630916220 /nfs/dbraw/zinc/91/62/20/630916220.db2.gz DPVPMJZWVIOTGB-RXMQYKEDSA-N 0 0 196.206 0.204 20 30 ACEDRN C[C@@H](CO)NN=Cc1ccc(F)nc1 777438215 630916269 /nfs/dbraw/zinc/91/62/69/630916269.db2.gz AERFUKYDISPJNI-ZETCQYMHSA-N 0 0 197.213 0.525 20 30 ACEDRN CC[C@@H](C#N)OC(=O)C1(C(N)=O)CC1 781179770 630917065 /nfs/dbraw/zinc/91/70/65/630917065.db2.gz YRHMHDNTDYQZSG-LURJTMIESA-N 0 0 196.206 0.097 20 30 ACEDRN CC[C@H](C#N)OC(=O)C1(C(N)=O)CC1 781179774 630917150 /nfs/dbraw/zinc/91/71/50/630917150.db2.gz YRHMHDNTDYQZSG-ZCFIWIBFSA-N 0 0 196.206 0.097 20 30 ACEDRN C#CCCOC(=O)CCn1ccnn1 787629480 630918058 /nfs/dbraw/zinc/91/80/58/630918058.db2.gz QODAVVHSIOBVHA-UHFFFAOYSA-N 0 0 193.206 0.235 20 30 ACEDRN C=CCCO[C@@H](C)C(=O)NCCC#N 787627910 630918071 /nfs/dbraw/zinc/91/80/71/630918071.db2.gz YXLNIZNABJZNFU-VIFPVBQESA-N 0 0 196.250 0.997 20 30 ACEDRN C[C@@H](O)CCCNC(=O)NCCC#N 789254061 630919781 /nfs/dbraw/zinc/91/97/81/630919781.db2.gz WMJGQYMEAXFWMH-MRVPVSSYSA-N 0 0 199.254 0.360 20 30 ACEDRN C[C@H](O)CCCNC(=O)NCCC#N 789254073 630920529 /nfs/dbraw/zinc/92/05/29/630920529.db2.gz WMJGQYMEAXFWMH-QMMMGPOBSA-N 0 0 199.254 0.360 20 30 ACEDRN C#CCN(C)C(=O)c1cc(CC)n[nH]1 790959186 630921546 /nfs/dbraw/zinc/92/15/46/630921546.db2.gz WWDDWVGFIIPGAQ-UHFFFAOYSA-N 0 0 191.234 0.677 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(C#C)cn1 790958732 630921618 /nfs/dbraw/zinc/92/16/18/630921618.db2.gz MSVMHYWSFWZING-UHFFFAOYSA-N 0 0 198.225 0.768 20 30 ACEDRN C=CCC1(C(=O)NOCCO)CCC1 790906044 630921841 /nfs/dbraw/zinc/92/18/41/630921841.db2.gz HGYXARPAKGWIHO-UHFFFAOYSA-N 0 0 199.250 0.773 20 30 ACEDRN C#CCN(C)C(=O)[C@@]1(C)CCCOC1 790958631 630922010 /nfs/dbraw/zinc/92/20/10/630922010.db2.gz ILUFKJIXTXCKML-NSHDSACASA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(C=O)[nH]1 790966713 630922206 /nfs/dbraw/zinc/92/22/06/630922206.db2.gz FJYSGDCFXAMRDX-UHFFFAOYSA-N 0 0 190.202 0.532 20 30 ACEDRN C#CCN(C)C(=O)[C@]1(C)CCCOC1 790958630 630922734 /nfs/dbraw/zinc/92/27/34/630922734.db2.gz ILUFKJIXTXCKML-LLVKDONJSA-N 0 0 195.262 0.895 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCC(=O)[C@H]1C 792838562 630923106 /nfs/dbraw/zinc/92/31/06/630923106.db2.gz MBPAKBTZGSXSKC-IUCAKERBSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCOC(=O)C1(OC)CCOCC1 792721629 630923131 /nfs/dbraw/zinc/92/31/31/630923131.db2.gz ONECCJOKJBFLFW-UHFFFAOYSA-N 0 0 198.218 0.358 20 30 ACEDRN CCOC(=O)c1cc(C=NOC)on1 792962782 630923380 /nfs/dbraw/zinc/92/33/80/630923380.db2.gz PWHHBDJCRQNNGV-UHFFFAOYSA-N 0 0 198.178 0.832 20 30 ACEDRN CC[C@H](C#N)OC(=O)c1cnn(C)n1 792534208 630923484 /nfs/dbraw/zinc/92/34/84/630923484.db2.gz JXCMKGOLQMDWTB-ZCFIWIBFSA-N 0 0 194.194 0.274 20 30 ACEDRN C#CCNC(=O)C[C@@H]1CCC(=O)[C@@H]1C 792838557 630923903 /nfs/dbraw/zinc/92/39/03/630923903.db2.gz MBPAKBTZGSXSKC-BDAKNGLRSA-N 0 0 193.246 0.741 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCC(=O)[C@H]1C 792838559 630924124 /nfs/dbraw/zinc/92/41/24/630924124.db2.gz MBPAKBTZGSXSKC-DTWKUNHWSA-N 0 0 193.246 0.741 20 30 ACEDRN Fc1cncnc1N=NC1CCOC1 793217812 630924226 /nfs/dbraw/zinc/92/42/26/630924226.db2.gz LSGNIQHLKMLJCQ-UHFFFAOYSA-N 0 0 196.185 0.804 20 30 ACEDRN CC(CCO)N=Nc1ncncc1F 793217792 630924923 /nfs/dbraw/zinc/92/49/23/630924923.db2.gz KURSFMGTJYPVNT-UHFFFAOYSA-N 0 0 198.201 0.786 20 30 ACEDRN C#CCCCOC(=O)c1cnn(C)n1 792536447 630924972 /nfs/dbraw/zinc/92/49/72/630924972.db2.gz VMRSOIHWISRRRJ-UHFFFAOYSA-N 0 0 193.206 0.385 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCC(=O)[C@@H]1C 792838563 630925028 /nfs/dbraw/zinc/92/50/28/630925028.db2.gz MBPAKBTZGSXSKC-RKDXNWHRSA-N 0 0 193.246 0.741 20 30 ACEDRN CC[C@@H](C#N)OC(=O)c1cnn(C)n1 792534207 630925393 /nfs/dbraw/zinc/92/53/93/630925393.db2.gz JXCMKGOLQMDWTB-LURJTMIESA-N 0 0 194.194 0.274 20 30 ACEDRN C#CCNC(=O)CCc1cnccn1 792838133 630925412 /nfs/dbraw/zinc/92/54/12/630925412.db2.gz ITIMOOKTTPTWHW-UHFFFAOYSA-N 0 0 189.218 0.159 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N[C@H]1CC1(C)C 839817916 630926428 /nfs/dbraw/zinc/92/64/28/630926428.db2.gz NUHPSBZZJPGPSW-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCO[C@H](C)C(=O)N[C@H]1CC1(C)C 839817913 630926715 /nfs/dbraw/zinc/92/67/15/630926715.db2.gz NUHPSBZZJPGPSW-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN C[C@@H]1COCCC1N=N[C@@H]1CCOC1 794537379 630928172 /nfs/dbraw/zinc/92/81/72/630928172.db2.gz GSWWRAPXRGWSAS-RKDXNWHRSA-N 0 0 198.266 0.777 20 30 ACEDRN COCCCON=Cc1cnnn1C 795048853 630927795 /nfs/dbraw/zinc/92/77/95/630927795.db2.gz UBZZOMNJCPCMQC-UHFFFAOYSA-N 0 0 198.226 0.202 20 30 ACEDRN C#CCN(C)Cc1nnc(C(C)C)[nH]1 794532889 630927806 /nfs/dbraw/zinc/92/78/06/630927806.db2.gz MHIZCAMSHRXEDL-UHFFFAOYSA-N 0 0 192.266 0.993 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCC[C@H]1OC 801183184 630932615 /nfs/dbraw/zinc/93/26/15/630932615.db2.gz YLGHSMJCMACHCB-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN C[C@H]1COCCC1N=N[C@H]1CCOC1 794537377 630927964 /nfs/dbraw/zinc/92/79/64/630927964.db2.gz GSWWRAPXRGWSAS-IUCAKERBSA-N 0 0 198.266 0.777 20 30 ACEDRN Cn1cnc(C=NN[C@H]2CCOC2)c1 794538353 630928364 /nfs/dbraw/zinc/92/83/64/630928364.db2.gz RAOKBPMWNDKFCH-QMMMGPOBSA-N 0 0 194.238 0.133 20 30 ACEDRN COC[C@@H](C)NN=Cc1cn(C)cn1 794527332 630928450 /nfs/dbraw/zinc/92/84/50/630928450.db2.gz YCKJAMBUXFKVLM-MRVPVSSYSA-N 0 0 196.254 0.379 20 30 ACEDRN C[C@H]1COCCC1N=N[C@@H]1CCOC1 794537374 630928588 /nfs/dbraw/zinc/92/85/88/630928588.db2.gz GSWWRAPXRGWSAS-DTWKUNHWSA-N 0 0 198.266 0.777 20 30 ACEDRN C#CC(C)(C)N(C)Cc1nnc(C)[nH]1 794533337 630928693 /nfs/dbraw/zinc/92/86/93/630928693.db2.gz NCHTVXLPOMTZRJ-UHFFFAOYSA-N 0 0 192.266 0.957 20 30 ACEDRN COCCCON=Cc1cnn(C)c1 795048430 630928923 /nfs/dbraw/zinc/92/89/23/630928923.db2.gz LIIGIIUXDIBTHU-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN Cn1cnc(C=NN[C@@H]2CCOC2)c1 794538351 630929174 /nfs/dbraw/zinc/92/91/74/630929174.db2.gz RAOKBPMWNDKFCH-MRVPVSSYSA-N 0 0 194.238 0.133 20 30 ACEDRN COCCCON=Cc1ccnn1C 795050802 630929230 /nfs/dbraw/zinc/92/92/30/630929230.db2.gz IOBBCRSTUIEBRH-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN COCCCON=Cc1cn(C)cn1 795042693 630929372 /nfs/dbraw/zinc/92/93/72/630929372.db2.gz VIXAAOCTWVOLEA-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN COC[C@H](C)NN=Cc1cn(C)cn1 794527333 630929395 /nfs/dbraw/zinc/92/93/95/630929395.db2.gz YCKJAMBUXFKVLM-QMMMGPOBSA-N 0 0 196.254 0.379 20 30 ACEDRN C[C@@H]1COCCC1=NN[C@H]1CCOC1 794537165 630929724 /nfs/dbraw/zinc/92/97/24/630929724.db2.gz GSWWRAPXRGWSAS-BDAKNGLRSA-N 0 0 198.266 0.777 20 30 ACEDRN COCCCON=Cc1cncn1C 795049017 630929766 /nfs/dbraw/zinc/92/97/66/630929766.db2.gz VORAEQSSOBWULH-UHFFFAOYSA-N 0 0 197.238 0.807 20 30 ACEDRN COCCOC(=O)c1ccc(C#N)o1 796126674 630930368 /nfs/dbraw/zinc/93/03/68/630930368.db2.gz CZFHSGUMQZOLPH-UHFFFAOYSA-N 0 0 195.174 0.954 20 30 ACEDRN N#CCOC(=O)CCc1cnccn1 795924266 630930469 /nfs/dbraw/zinc/93/04/69/630930469.db2.gz QRBGSVGFXRYGCX-UHFFFAOYSA-N 0 0 191.190 0.476 20 30 ACEDRN N#Cc1ccc(C(=O)OCCCO)o1 796143922 630930675 /nfs/dbraw/zinc/93/06/75/630930675.db2.gz JRRPKUICFBYARS-UHFFFAOYSA-N 0 0 195.174 0.690 20 30 ACEDRN N#CCOC(=O)C[C@@H]1CCCC[C@H]1O 796135765 630930726 /nfs/dbraw/zinc/93/07/26/630930726.db2.gz MABAMRVRCXAWHS-DTWKUNHWSA-N 0 0 197.234 0.994 20 30 ACEDRN N#CCOC(=O)C[C@H]1CCCC[C@@H]1O 796146795 630930774 /nfs/dbraw/zinc/93/07/74/630930774.db2.gz MABAMRVRCXAWHS-BDAKNGLRSA-N 0 0 197.234 0.994 20 30 ACEDRN C#C[C@@H](NC(=O)C1(C)COC1)C(C)C 799048878 630931121 /nfs/dbraw/zinc/93/11/21/630931121.db2.gz WVQRNVNUXLSBMV-SECBINFHSA-N 0 0 195.262 0.797 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](CC)CO)C(C)C 799045798 630931345 /nfs/dbraw/zinc/93/13/45/630931345.db2.gz SUUXPYAYRSHUNL-VHSXEESVSA-N 0 0 197.278 0.779 20 30 ACEDRN C#C[C@@H](NC(=O)C1(O)CCC1)C(C)C 799047145 630931323 /nfs/dbraw/zinc/93/13/23/630931323.db2.gz XINBXWRVFTWEHC-SECBINFHSA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@@H](NC(=O)[C@H](CC)CO)C(C)C 799045796 630931355 /nfs/dbraw/zinc/93/13/55/630931355.db2.gz SUUXPYAYRSHUNL-NXEZZACHSA-N 0 0 197.278 0.779 20 30 ACEDRN C#C[C@H](NC(=O)C1CC(=O)C1)C(C)C 799042373 630931487 /nfs/dbraw/zinc/93/14/87/630931487.db2.gz YNMXZPHJEPNZPX-JTQLQIEISA-N 0 0 193.246 0.740 20 30 ACEDRN C#C[C@@H](NC(=O)C1CC(=O)C1)C(C)C 799042374 630931523 /nfs/dbraw/zinc/93/15/23/630931523.db2.gz YNMXZPHJEPNZPX-SNVBAGLBSA-N 0 0 193.246 0.740 20 30 ACEDRN C#C[C@@H](NC(=O)CC(C)(C)O)C(C)C 799048442 630931616 /nfs/dbraw/zinc/93/16/16/630931616.db2.gz KKXAMYCSKXLYGX-SECBINFHSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](NC(=O)[C@H](CC)CO)C(C)C 799045799 630931654 /nfs/dbraw/zinc/93/16/54/630931654.db2.gz SUUXPYAYRSHUNL-ZJUUUORDSA-N 0 0 197.278 0.779 20 30 ACEDRN C#C[C@@H](NC(=O)COCC=C)C(C)C 799041906 630931695 /nfs/dbraw/zinc/93/16/95/630931695.db2.gz GBYKLNULVZVAIQ-SNVBAGLBSA-N 0 0 195.262 0.963 20 30 ACEDRN C#C[C@H](NC(=O)C1(O)CCC1)C(C)C 799047150 630931718 /nfs/dbraw/zinc/93/17/18/630931718.db2.gz XINBXWRVFTWEHC-VIFPVBQESA-N 0 0 195.262 0.675 20 30 ACEDRN C#C[C@H](NC(=O)CC(C)(C)O)C(C)C 799048443 630931791 /nfs/dbraw/zinc/93/17/91/630931791.db2.gz KKXAMYCSKXLYGX-VIFPVBQESA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](NC(=O)COCC=C)C(C)C 799041905 630931820 /nfs/dbraw/zinc/93/18/20/630931820.db2.gz GBYKLNULVZVAIQ-JTQLQIEISA-N 0 0 195.262 0.963 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](CC)CO)C(C)C 799045797 630931882 /nfs/dbraw/zinc/93/18/82/630931882.db2.gz SUUXPYAYRSHUNL-UWVGGRQHSA-N 0 0 197.278 0.779 20 30 ACEDRN C#CCN(CC#N)Cc1noc(C)n1 799201327 630932194 /nfs/dbraw/zinc/93/21/94/630932194.db2.gz XDKRVUKVONLJLO-UHFFFAOYSA-N 0 0 190.206 0.337 20 30 ACEDRN CC(C)CCC=NN1C(=O)CNC1=O 814892943 630936224 /nfs/dbraw/zinc/93/62/24/630936224.db2.gz WLXDEZYBGJVHHZ-UHFFFAOYSA-N 0 0 197.238 0.960 20 30 ACEDRN CC[C@H](C#N)OC(=O)[C@H](C)NC(C)=O 801185922 630932584 /nfs/dbraw/zinc/93/25/84/630932584.db2.gz FBHFLDSHCKSJCZ-POYBYMJQSA-N 0 0 198.222 0.356 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCO[C@@H](C)C1 801182506 630932597 /nfs/dbraw/zinc/93/25/97/630932597.db2.gz OUQWCCLIGRYXDB-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@H](CCC)C(=O)OC 801182708 630932620 /nfs/dbraw/zinc/93/26/20/630932620.db2.gz RHGDIJDZAMPAIJ-MRVPVSSYSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@@H]1CCCOC1 801186151 630932668 /nfs/dbraw/zinc/93/26/68/630932668.db2.gz DKVVDPIHZDTGAE-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N1CCO[C@H](C(C)C)C1 801184358 630932676 /nfs/dbraw/zinc/93/26/76/630932676.db2.gz RZNRUAQJSRUAOR-JTQLQIEISA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCC[C@@H]1OC 801183187 630932700 /nfs/dbraw/zinc/93/27/00/630932700.db2.gz YLGHSMJCMACHCB-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCO[C@@H](C)C1 801182505 630932708 /nfs/dbraw/zinc/93/27/08/630932708.db2.gz OUQWCCLIGRYXDB-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@@H](C)[C@H]1CCCOC1 801186152 630932716 /nfs/dbraw/zinc/93/27/16/630932716.db2.gz DKVVDPIHZDTGAE-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCC[C@@H]1OC 801183185 630932746 /nfs/dbraw/zinc/93/27/46/630932746.db2.gz YLGHSMJCMACHCB-UWVGGRQHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC[C@@H](C#N)OC(=O)[C@H](C)NC(C)=O 801185923 630932752 /nfs/dbraw/zinc/93/27/52/630932752.db2.gz FBHFLDSHCKSJCZ-XPUUQOCRSA-N 0 0 198.222 0.356 20 30 ACEDRN CC#CC(=O)N1CCN(C)[C@@H](C)[C@H]1C 801182223 630932755 /nfs/dbraw/zinc/93/27/55/630932755.db2.gz IKYQKEMSFFQEOD-VHSXEESVSA-N 0 0 194.278 0.561 20 30 ACEDRN CC#CC(=O)N[C@@H](C)[C@@H]1CCCOC1 801186153 630932766 /nfs/dbraw/zinc/93/27/66/630932766.db2.gz DKVVDPIHZDTGAE-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCC[C@H]1OC 801183186 630932775 /nfs/dbraw/zinc/93/27/75/630932775.db2.gz YLGHSMJCMACHCB-VHSXEESVSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)NCc1cn(C)nc1C 801189151 630932724 /nfs/dbraw/zinc/93/27/24/630932724.db2.gz YHEIGLSVHMKQDQ-UHFFFAOYSA-N 0 0 191.234 0.368 20 30 ACEDRN CC#CC(=O)N1CCO[C@@H](C(C)C)C1 801184359 630932728 /nfs/dbraw/zinc/93/27/28/630932728.db2.gz RZNRUAQJSRUAOR-SNVBAGLBSA-N 0 0 195.262 0.893 20 30 ACEDRN CC#CC(=O)NC[C@H]1CCO[C@H](C)C1 801182507 630932742 /nfs/dbraw/zinc/93/27/42/630932742.db2.gz OUQWCCLIGRYXDB-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@@H](CCC)C(=O)OC 801182709 630932744 /nfs/dbraw/zinc/93/27/44/630932744.db2.gz RHGDIJDZAMPAIJ-QMMMGPOBSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)NC[C@@H]1CCO[C@H](C)C1 801182504 630932779 /nfs/dbraw/zinc/93/27/79/630932779.db2.gz OUQWCCLIGRYXDB-NXEZZACHSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)N[C@H](C)[C@H]1CCCOC1 801186154 630932783 /nfs/dbraw/zinc/93/27/83/630932783.db2.gz DKVVDPIHZDTGAE-ZJUUUORDSA-N 0 0 195.262 0.941 20 30 ACEDRN CC#CC(=O)Nc1cn(C)nc1CC 801182388 630932786 /nfs/dbraw/zinc/93/27/86/630932786.db2.gz NGXCPDNHEWDQSG-UHFFFAOYSA-N 0 0 191.234 0.944 20 30 ACEDRN CC#CC(=O)N1CCN(C)[C@H](C)[C@@H]1C 801182224 630932791 /nfs/dbraw/zinc/93/27/91/630932791.db2.gz IKYQKEMSFFQEOD-ZJUUUORDSA-N 0 0 194.278 0.561 20 30 ACEDRN CC#CC(=O)N1CCc2ccncc21 801184215 630932803 /nfs/dbraw/zinc/93/28/03/630932803.db2.gz MJEZGKBAGGWTFN-UHFFFAOYSA-N 0 0 186.214 0.994 20 30 ACEDRN CO[C@H](C)[C@@H](C)NC(=O)NCCC#N 812207101 630934293 /nfs/dbraw/zinc/93/42/93/630934293.db2.gz NKGWFNMQOWKLFB-HTQZYQBOSA-N 0 0 199.254 0.623 20 30 ACEDRN CO[C@@H](C)[C@@H](C)NC(=O)NCCC#N 812207102 630934298 /nfs/dbraw/zinc/93/42/98/630934298.db2.gz NKGWFNMQOWKLFB-SFYZADRCSA-N 0 0 199.254 0.623 20 30 ACEDRN C#CCONC(=O)C1(CCOC)CC1 812782412 630934923 /nfs/dbraw/zinc/93/49/23/630934923.db2.gz SSBAIYCMDRRRST-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN CCc1nocc1C=NOCC(N)=O 814893305 630935668 /nfs/dbraw/zinc/93/56/68/630935668.db2.gz LSIWAPAGWXSOAV-UHFFFAOYSA-N 0 0 197.194 0.073 20 30 ACEDRN COC[C@H](C)NN=Cc1ccn(C)n1 814895513 630935919 /nfs/dbraw/zinc/93/59/19/630935919.db2.gz NHKABSOTVNCMHK-QMMMGPOBSA-N 0 0 196.254 0.379 20 30 ACEDRN N#C[C@H]1CCCC(=NOCC(N)=O)C1 814893296 630936126 /nfs/dbraw/zinc/93/61/26/630936126.db2.gz LIJGZXOCOXANKU-ZETCQYMHSA-N 0 0 195.222 0.558 20 30 ACEDRN O=C1N=NCN1N=C[C@@H]1CCCOC1 814892805 630936160 /nfs/dbraw/zinc/93/61/60/630936160.db2.gz PRLJDSLSCAKUJQ-ZETCQYMHSA-N 0 0 196.210 0.244 20 30 ACEDRN CONC(=O)c1ncc(C#N)cc1C 814916229 630936230 /nfs/dbraw/zinc/93/62/30/630936230.db2.gz CUIKDNJMMULFDD-UHFFFAOYSA-N 0 0 191.190 0.553 20 30 ACEDRN COc1ccc(N=NC2COC2)nc1 814909899 630936292 /nfs/dbraw/zinc/93/62/92/630936292.db2.gz RRMCSBNIXOOLQF-UHFFFAOYSA-N 0 0 193.206 0.888 20 30 ACEDRN N#C[C@@H]1CCCC(=NOCC(N)=O)C1 814893295 630936610 /nfs/dbraw/zinc/93/66/10/630936610.db2.gz LIJGZXOCOXANKU-SSDOTTSWSA-N 0 0 195.222 0.558 20 30 ACEDRN CC1(C=Nn2ccccc2=O)COC1 814894527 630936735 /nfs/dbraw/zinc/93/67/35/630936735.db2.gz NOGYYMJIXDYIPB-UHFFFAOYSA-N 0 0 192.218 0.719 20 30 ACEDRN CC#CC(=O)N(C)CCOCCOC 813885570 630936775 /nfs/dbraw/zinc/93/67/75/630936775.db2.gz VAXXQCQEUIIYGR-UHFFFAOYSA-N 0 0 199.250 0.131 20 30 ACEDRN O=C1N=NCN1N=C[C@H]1CCCOC1 814892804 630936806 /nfs/dbraw/zinc/93/68/06/630936806.db2.gz PRLJDSLSCAKUJQ-SSDOTTSWSA-N 0 0 196.210 0.244 20 30 ACEDRN CCC(=NOCC(N)=O)c1ccco1 814893135 630936817 /nfs/dbraw/zinc/93/68/17/630936817.db2.gz FKGDCIVPWMMVMI-UHFFFAOYSA-N 0 0 196.206 0.896 20 30 ACEDRN COC[C@@H](C)NN=C(C)c1cc[nH]n1 814895661 630936880 /nfs/dbraw/zinc/93/68/80/630936880.db2.gz QUZOOORPNWBTBS-SSDOTTSWSA-N 0 0 196.254 0.758 20 30 ACEDRN CC1(CN=Nc2ccncc2)COC1 814899779 630936901 /nfs/dbraw/zinc/93/69/01/630936901.db2.gz MTFLXHRAQAZYGB-UHFFFAOYSA-N 0 0 191.234 0.938 20 30 ACEDRN COC[C@H](C)NN=Cc1n[nH]cc1C 814894926 630937039 /nfs/dbraw/zinc/93/70/39/630937039.db2.gz FJFWMRPNWYICJM-QMMMGPOBSA-N 0 0 196.254 0.677 20 30 ACEDRN COC[C@@H](C)NN=Cc1ccn(C)n1 814895512 630937072 /nfs/dbraw/zinc/93/70/72/630937072.db2.gz NHKABSOTVNCMHK-MRVPVSSYSA-N 0 0 196.254 0.379 20 30 ACEDRN CC1(C=NN2CCCNC2=O)COC1 814895434 630937136 /nfs/dbraw/zinc/93/71/36/630937136.db2.gz LSQAIHXSBDORAX-UHFFFAOYSA-N 0 0 197.238 0.424 20 30 ACEDRN COc1cccc(N=NC2COC2)n1 814900238 630937259 /nfs/dbraw/zinc/93/72/59/630937259.db2.gz JTXBRODWUHFTKQ-UHFFFAOYSA-N 0 0 193.206 0.888 20 30 ACEDRN COC[C@H](C)NN=C(C)c1cc[nH]n1 814895662 630937379 /nfs/dbraw/zinc/93/73/79/630937379.db2.gz QUZOOORPNWBTBS-ZETCQYMHSA-N 0 0 196.254 0.758 20 30 ACEDRN COc1nccnc1N=NC1COC1 814905630 630937440 /nfs/dbraw/zinc/93/74/40/630937440.db2.gz LQSDRFVRFWNJCE-UHFFFAOYSA-N 0 0 194.194 0.283 20 30 ACEDRN COC[C@@H](C)NN=Cc1n[nH]cc1C 814894922 630937451 /nfs/dbraw/zinc/93/74/51/630937451.db2.gz FJFWMRPNWYICJM-MRVPVSSYSA-N 0 0 196.254 0.677 20 30 ACEDRN CC[C@@H](C)NN=C(C)c1cnnn1C 814913791 630938072 /nfs/dbraw/zinc/93/80/72/630938072.db2.gz VZVKYZFYAGNKAN-SSDOTTSWSA-N 0 0 195.270 0.927 20 30 ACEDRN CC[C@H](C)NN=C(C)c1cnnn1C 814913793 630938074 /nfs/dbraw/zinc/93/80/74/630938074.db2.gz VZVKYZFYAGNKAN-ZETCQYMHSA-N 0 0 195.270 0.927 20 30 ACEDRN C=CCN(CCC#N)C(=O)C=NOC 816803112 630939482 /nfs/dbraw/zinc/93/94/82/630939482.db2.gz MTPBGDRLVPHORC-UHFFFAOYSA-N 0 0 195.222 0.547 20 30 ACEDRN C#CCCOC(=O)c1cnnn1CC 815526854 630938348 /nfs/dbraw/zinc/93/83/48/630938348.db2.gz IGTARTQWLSNNQT-UHFFFAOYSA-N 0 0 193.206 0.478 20 30 ACEDRN CC#CCOC(=O)c1cnnn1CC 815527767 630938372 /nfs/dbraw/zinc/93/83/72/630938372.db2.gz PGPMCXMHCBNQHS-UHFFFAOYSA-N 0 0 193.206 0.478 20 30 ACEDRN C#CCOC(=O)c1ncc(OC)cn1 815524267 630938474 /nfs/dbraw/zinc/93/84/74/630938474.db2.gz NTRUKEBLKSKKBD-UHFFFAOYSA-N 0 0 192.174 0.275 20 30 ACEDRN C=CCOC(=O)c1ncc(OC)cn1 815520846 630938494 /nfs/dbraw/zinc/93/84/94/630938494.db2.gz PTJLRHQOBQXBNR-UHFFFAOYSA-N 0 0 194.190 0.828 20 30 ACEDRN CCn1nncc1C(=O)O[C@@H](C)C#N 815528773 630938534 /nfs/dbraw/zinc/93/85/34/630938534.db2.gz YHBDTIHTYMVIIT-LURJTMIESA-N 0 0 194.194 0.367 20 30 ACEDRN CCn1nncc1C(=O)O[C@H](C)C#N 815528774 630938570 /nfs/dbraw/zinc/93/85/70/630938570.db2.gz YHBDTIHTYMVIIT-ZCFIWIBFSA-N 0 0 194.194 0.367 20 30 ACEDRN C=CCN(CCC#N)C(=O)C(=C)CO 816803260 630939226 /nfs/dbraw/zinc/93/92/26/630939226.db2.gz UTLZENQNLMVPRY-UHFFFAOYSA-N 0 0 194.234 0.463 20 30 ACEDRN C#CC(=O)N(CC=C)CCC#N 816803172 630939324 /nfs/dbraw/zinc/93/93/24/630939324.db2.gz OZHVIDRLJSDZDK-UHFFFAOYSA-N 0 0 162.192 0.548 20 30 ACEDRN C#CCCCC(=O)NC1(CCO)CC1 816745837 630939473 /nfs/dbraw/zinc/93/94/73/630939473.db2.gz OHRGWKBRCFZMHZ-UHFFFAOYSA-N 0 0 195.262 0.821 20 30 ACEDRN C#CCCCC(=O)Nc1ncn(C)n1 816746192 630939479 /nfs/dbraw/zinc/93/94/79/630939479.db2.gz MKNDULQXBAVBTN-UHFFFAOYSA-N 0 0 192.222 0.557 20 30 ACEDRN C#CCNC(=O)CCNOC1CCC1 819343604 630940507 /nfs/dbraw/zinc/94/05/07/630940507.db2.gz ODITYYOZKDAIML-UHFFFAOYSA-N 0 0 196.250 0.200 20 30 ACEDRN C#C[C@](C)(CC)NC(=O)[C@H]1C[C@@H](O)C1 823254916 630941093 /nfs/dbraw/zinc/94/10/93/630941093.db2.gz HZGPSBQZTLFWQT-WCABBAIRSA-N 0 0 195.262 0.675 20 30 ACEDRN C=CCCc1noc([C@@H](N)COC)n1 823264189 630941097 /nfs/dbraw/zinc/94/10/97/630941097.db2.gz QBZIZBXTHKFEHX-ZETCQYMHSA-N 0 0 197.238 0.834 20 30 ACEDRN C#C[C@@](C)(CC)NC(=O)[C@H]1C[C@@H](O)C1 823254915 630941203 /nfs/dbraw/zinc/94/12/03/630941203.db2.gz HZGPSBQZTLFWQT-NGZCFLSTSA-N 0 0 195.262 0.675 20 30 ACEDRN C=C[C@@H](O)C(=O)N1CCC(C#N)CC1 824720738 630942143 /nfs/dbraw/zinc/94/21/43/630942143.db2.gz UNMPNLAKBJFIFP-SECBINFHSA-N 0 0 194.234 0.295 20 30 ACEDRN CC1=NO[C@H](C(=O)N(C)CC#N)C1 824855437 630942209 /nfs/dbraw/zinc/94/22/09/630942209.db2.gz KCSRAOPUPFLOAU-ZETCQYMHSA-N 0 0 181.195 0.133 20 30 ACEDRN C=C[C@H](O)C(=O)N1CCC(C#N)CC1 824720739 630942327 /nfs/dbraw/zinc/94/23/27/630942327.db2.gz UNMPNLAKBJFIFP-VIFPVBQESA-N 0 0 194.234 0.295 20 30 ACEDRN CON(C)C(=O)N[C@@H]1CC[C@H](C#N)C1 824778332 630942399 /nfs/dbraw/zinc/94/23/99/630942399.db2.gz PRYGJTMXJLGWPT-JGVFFNPUSA-N 0 0 197.238 0.881 20 30 ACEDRN CC1=NO[C@@H](C(=O)N(C)CC#N)C1 824855436 630942845 /nfs/dbraw/zinc/94/28/45/630942845.db2.gz KCSRAOPUPFLOAU-SSDOTTSWSA-N 0 0 181.195 0.133 20 30 ACEDRN CC1=NO[C@@H](C(=O)NC2(C#N)CC2)C1 827862373 630944015 /nfs/dbraw/zinc/94/40/15/630944015.db2.gz CSYGGNORJVWEIC-SSDOTTSWSA-N 0 0 193.206 0.324 20 30 ACEDRN CC1=NO[C@H](C(=O)NC2(C#N)CC2)C1 827862374 630944082 /nfs/dbraw/zinc/94/40/82/630944082.db2.gz CSYGGNORJVWEIC-ZETCQYMHSA-N 0 0 193.206 0.324 20 30 ACEDRN C=C[C@H](CC)CC(=O)N1CC=C(N)N1 829862947 630944379 /nfs/dbraw/zinc/94/43/79/630944379.db2.gz VFKNWXCMSRJJEW-MRVPVSSYSA-N 0 0 195.266 0.736 20 30 ACEDRN C=C[C@@](C)(CC)C(=O)N1CC=C(N)N1 829844894 630944477 /nfs/dbraw/zinc/94/44/77/630944477.db2.gz QLGBIQXBCBHPFU-JTQLQIEISA-N 0 0 195.266 0.736 20 30 ACEDRN C=CC(C)(C)CC(=O)N1CC=C(N)N1 829858254 630944482 /nfs/dbraw/zinc/94/44/82/630944482.db2.gz PVEMNJOVBXOLFD-UHFFFAOYSA-N 0 0 195.266 0.736 20 30 ACEDRN C=CC(C)(C)C(=O)N1CC=C(N)N1 829848587 630945080 /nfs/dbraw/zinc/94/50/80/630945080.db2.gz KNZPHOAZEAIGCU-UHFFFAOYSA-N 0 0 181.239 0.346 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC=C(N)N1 829841056 630945116 /nfs/dbraw/zinc/94/51/16/630945116.db2.gz SSAXYOFRYFJAHV-UHFFFAOYSA-N 0 0 193.250 0.183 20 30 ACEDRN CC(C)(C#N)CC(=O)N1CC=C(N)N1 829845852 630945311 /nfs/dbraw/zinc/94/53/11/630945311.db2.gz YXAOONREZIERNH-UHFFFAOYSA-N 0 0 194.238 0.073 20 30 ACEDRN CC[C@](C)(C#N)C(=O)N1CC=C(N)N1 829843794 630945912 /nfs/dbraw/zinc/94/59/12/630945912.db2.gz BHDKWLIQFRYSSH-SECBINFHSA-N 0 0 194.238 0.073 20 30 ACEDRN CC#CCCCC(=O)N1CC=C(N)N1 829841584 630946068 /nfs/dbraw/zinc/94/60/68/630946068.db2.gz ZOHRXRHEGGPYJW-UHFFFAOYSA-N 0 0 193.250 0.327 20 30 ACEDRN C=C[C@](C)(CC)C(=O)N1CC=C(N)N1 829844895 630946314 /nfs/dbraw/zinc/94/63/14/630946314.db2.gz QLGBIQXBCBHPFU-SNVBAGLBSA-N 0 0 195.266 0.736 20 30 ACEDRN CC[C@@](C)(C#N)C(=O)N1CC=C(N)N1 829843797 630946393 /nfs/dbraw/zinc/94/63/93/630946393.db2.gz BHDKWLIQFRYSSH-VIFPVBQESA-N 0 0 194.238 0.073 20 30 ACEDRN C=C[C@@H](CC)CC(=O)N1CC=C(N)N1 829862948 630946403 /nfs/dbraw/zinc/94/64/03/630946403.db2.gz VFKNWXCMSRJJEW-QMMMGPOBSA-N 0 0 195.266 0.736 20 30 ACEDRN C=CCC(C)(C)C(=O)N1CC=C(N)N1 829848505 630946421 /nfs/dbraw/zinc/94/64/21/630946421.db2.gz GYFQNHQTSFRUQQ-UHFFFAOYSA-N 0 0 195.266 0.736 20 30 ACEDRN CC(C)(C)C#CC(=O)N1CC=C(N)N1 829849048 630946663 /nfs/dbraw/zinc/94/66/63/630946663.db2.gz YDDCBWMOHFAQGO-UHFFFAOYSA-N 0 0 193.250 0.183 20 30 ACEDRN C=C(C)C(C)(C)C(=O)N1CC=C(N)N1 829853517 630946757 /nfs/dbraw/zinc/94/67/57/630946757.db2.gz SBLPWIMNPDEPDD-UHFFFAOYSA-N 0 0 195.266 0.736 20 30 ACEDRN C#CCCCCNC(=O)[C@@H](O)C=C 830035621 630947144 /nfs/dbraw/zinc/94/71/44/630947144.db2.gz OSXDAVQJUJIIEE-VIFPVBQESA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCCCCNC(=O)[C@H](O)C=C 830035619 630947201 /nfs/dbraw/zinc/94/72/01/630947201.db2.gz OSXDAVQJUJIIEE-SECBINFHSA-N 0 0 181.235 0.453 20 30 ACEDRN C#CCCCCNC(=O)[C@](C)(O)C=C 830039952 630947207 /nfs/dbraw/zinc/94/72/07/630947207.db2.gz VXFWTERASRNXFK-LLVKDONJSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCCCCNC(=O)c1ncc[nH]1 830038894 630947308 /nfs/dbraw/zinc/94/73/08/630947308.db2.gz JYDZAVLDLLUEEW-UHFFFAOYSA-N 0 0 191.234 0.943 20 30 ACEDRN C#CCCCCNC(=O)[C@@](C)(O)C=C 830039953 630947350 /nfs/dbraw/zinc/94/73/50/630947350.db2.gz VXFWTERASRNXFK-NSHDSACASA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCCCCNC(=O)[C@@H](O)C1CC1 830035341 630947429 /nfs/dbraw/zinc/94/74/29/630947429.db2.gz KKQWGULPUHWFAE-JTQLQIEISA-N 0 0 195.262 0.677 20 30 ACEDRN C#CCCCCNC(=O)[C@H](O)C1CC1 830035342 630947565 /nfs/dbraw/zinc/94/75/65/630947565.db2.gz KKQWGULPUHWFAE-SNVBAGLBSA-N 0 0 195.262 0.677 20 30 ACEDRN CO[C@H](C)CN(C)C(=O)C#CC1CC1 837646459 630948136 /nfs/dbraw/zinc/94/81/36/630948136.db2.gz PVKHPETYPCJLQC-SECBINFHSA-N 0 0 195.262 0.893 20 30 ACEDRN CO[C@@H](C)CN(C)C(=O)C#CC1CC1 837646460 630948224 /nfs/dbraw/zinc/94/82/24/630948224.db2.gz PVKHPETYPCJLQC-VIFPVBQESA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@H]1CCC(=O)C1 843867678 630949298 /nfs/dbraw/zinc/94/92/98/630949298.db2.gz QEMQASROWBCYDN-IUCAKERBSA-N 0 0 193.246 0.836 20 30 ACEDRN CC#CC(=O)N[C@@H]1CO[C@@H](C)C1 844100556 630949435 /nfs/dbraw/zinc/94/94/35/630949435.db2.gz WVCHLNFXZDVIAN-YUMQZZPRSA-N 0 0 167.208 0.303 20 30 ACEDRN N#CC1CN(C(=O)[C@@H]2CCC(=O)C2)C1 843894225 630949554 /nfs/dbraw/zinc/94/95/54/630949554.db2.gz USFWRVXPEULCED-MRVPVSSYSA-N 0 0 192.218 0.338 20 30 ACEDRN C=CCONC(=O)[C@H]1CCC(=O)C1 843902575 630949562 /nfs/dbraw/zinc/94/95/62/630949562.db2.gz YAIDBMAGBCXYKK-ZETCQYMHSA-N 0 0 183.207 0.589 20 30 ACEDRN C[C@@H]1C[C@@H](NC(=O)C#CC2CC2)CO1 844098678 630949581 /nfs/dbraw/zinc/94/95/81/630949581.db2.gz FDUMBUBJTRKBKW-PSASIEDQSA-N 0 0 193.246 0.693 20 30 ACEDRN C[C@H]1C[C@H](NC(=O)C#CC2CC2)CO1 844098702 630949585 /nfs/dbraw/zinc/94/95/85/630949585.db2.gz FDUMBUBJTRKBKW-WPRPVWTQSA-N 0 0 193.246 0.693 20 30 ACEDRN C=CCOCCOC(C)=O 5161375 630949818 /nfs/dbraw/zinc/94/98/18/630949818.db2.gz UPPPRUXHPDMSCT-UHFFFAOYSA-N 0 0 144.170 0.752 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@H]1CCC(=O)C1 843867676 630949884 /nfs/dbraw/zinc/94/98/84/630949884.db2.gz QEMQASROWBCYDN-BDAKNGLRSA-N 0 0 193.246 0.836 20 30 ACEDRN CC#CC(=O)N[C@@H]1CO[C@H](C)C1 844100555 630949893 /nfs/dbraw/zinc/94/98/93/630949893.db2.gz WVCHLNFXZDVIAN-SFYZADRCSA-N 0 0 167.208 0.303 20 30 ACEDRN N#CC1CN(C(=O)[C@H]2CCC(=O)C2)C1 843894226 630949901 /nfs/dbraw/zinc/94/99/01/630949901.db2.gz USFWRVXPEULCED-QMMMGPOBSA-N 0 0 192.218 0.338 20 30 ACEDRN C[C@H]1C[C@@H](NC(=O)C#CC2CC2)CO1 844098701 630950001 /nfs/dbraw/zinc/95/00/01/630950001.db2.gz FDUMBUBJTRKBKW-WCBMZHEXSA-N 0 0 193.246 0.693 20 30 ACEDRN C=CCONC(=O)[C@@H]1CCC(=O)C1 843902574 630950145 /nfs/dbraw/zinc/95/01/45/630950145.db2.gz YAIDBMAGBCXYKK-SSDOTTSWSA-N 0 0 183.207 0.589 20 30 ACEDRN C[C@@H]1C[C@H](NC(=O)C#CC2CC2)CO1 844098679 630950204 /nfs/dbraw/zinc/95/02/04/630950204.db2.gz FDUMBUBJTRKBKW-SCZZXKLOSA-N 0 0 193.246 0.693 20 30 ACEDRN C#CCN(C)C(=O)c1ccn(CC)n1 843866463 630950207 /nfs/dbraw/zinc/95/02/07/630950207.db2.gz NGGLFTPIBHGAMY-UHFFFAOYSA-N 0 0 191.234 0.608 20 30 ACEDRN C#C[C@@H](C)N(C)C(=O)[C@@H]1CCC(=O)C1 843867679 630950344 /nfs/dbraw/zinc/95/03/44/630950344.db2.gz QEMQASROWBCYDN-RKDXNWHRSA-N 0 0 193.246 0.836 20 30 ACEDRN C#CCN(C)C(=O)[C@H]1CCC(=O)C1 843866456 630950362 /nfs/dbraw/zinc/95/03/62/630950362.db2.gz MLSNNJGWDKMSMG-QMMMGPOBSA-N 0 0 179.219 0.447 20 30 ACEDRN C=CCONC(=O)c1ccn(CC)n1 843902311 630950380 /nfs/dbraw/zinc/95/03/80/630950380.db2.gz UCQKKRRRFZIUDV-UHFFFAOYSA-N 0 0 195.222 0.750 20 30 ACEDRN C#C[C@H](C)N(C)C(=O)[C@@H]1CCC(=O)C1 843867677 630950612 /nfs/dbraw/zinc/95/06/12/630950612.db2.gz QEMQASROWBCYDN-DTWKUNHWSA-N 0 0 193.246 0.836 20 30 ACEDRN CC#CC(=O)N[C@H]1CO[C@@H](C)C1 844100554 630950627 /nfs/dbraw/zinc/95/06/27/630950627.db2.gz WVCHLNFXZDVIAN-JGVFFNPUSA-N 0 0 167.208 0.303 20 30 ACEDRN C#CCN(C)C(=O)[C@@H]1CCC(=O)C1 843866455 630950711 /nfs/dbraw/zinc/95/07/11/630950711.db2.gz MLSNNJGWDKMSMG-MRVPVSSYSA-N 0 0 179.219 0.447 20 30 ACEDRN CC#CC(=O)N[C@H]1CO[C@H](C)C1 844100553 630950687 /nfs/dbraw/zinc/95/06/87/630950687.db2.gz WVCHLNFXZDVIAN-HTQZYQBOSA-N 0 0 167.208 0.303 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)/C(C)=C/C 844113568 630951311 /nfs/dbraw/zinc/95/13/11/630951311.db2.gz VAOCWXYODGPZFG-NAZIUFLLSA-N 0 0 195.262 0.843 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)/C(C)=C\C 844113565 630951328 /nfs/dbraw/zinc/95/13/28/630951328.db2.gz VAOCWXYODGPZFG-BSKOKIOFSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCONC(=O)[C@H]1CCC(=O)C1 844144398 630951531 /nfs/dbraw/zinc/95/15/31/630951531.db2.gz QGQKFBGOMGXDIE-ZETCQYMHSA-N 0 0 181.191 0.037 20 30 ACEDRN CC#CC[C@@H](CO)NC(=O)/C(C)=C/C 844113566 630951609 /nfs/dbraw/zinc/95/16/09/630951609.db2.gz VAOCWXYODGPZFG-CYNRKNSPSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCONC(=O)[C@@H]1CCC(=O)C1 844144397 630951854 /nfs/dbraw/zinc/95/18/54/630951854.db2.gz QGQKFBGOMGXDIE-SSDOTTSWSA-N 0 0 181.191 0.037 20 30 ACEDRN CC(C)Cn1nccc1C(=O)NO 844132506 630951897 /nfs/dbraw/zinc/95/18/97/630951897.db2.gz WBPOFZAJILGVMN-UHFFFAOYSA-N 0 0 183.211 0.658 20 30 ACEDRN CC#CC[C@H](CO)NC(=O)/C(C)=C\C 844113567 630952043 /nfs/dbraw/zinc/95/20/43/630952043.db2.gz VAOCWXYODGPZFG-HYHWUIIZSA-N 0 0 195.262 0.843 20 30 ACEDRN C#CCCS(=O)(=O)NCC=C=C 867469134 630952475 /nfs/dbraw/zinc/95/24/75/630952475.db2.gz FHLIUDURYCKUNG-UHFFFAOYSA-N 0 0 185.248 0.270 20 30 ACEDRN CON=CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2 846430921 630952667 /nfs/dbraw/zinc/95/26/67/630952667.db2.gz GFQDFYNSGREWHO-PRJMDXOYSA-N 0 0 198.222 0.055 20 30 ACEDRN CC#CC(=O)N1CCN(C)C(C)(C)C1 848034192 630954583 /nfs/dbraw/zinc/95/45/83/630954583.db2.gz WFQKJRFMESOYDE-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CCO/C=C\C(=O)NCC1(C#N)CC1 848026301 630954617 /nfs/dbraw/zinc/95/46/17/630954617.db2.gz PHSUUUNMWRCUOV-UTCJRWHESA-N 0 0 194.234 0.957 20 30 ACEDRN C#C[C@@H](NC(=O)C(C)(C)CO)C(C)C 848032847 630954678 /nfs/dbraw/zinc/95/46/78/630954678.db2.gz LNHNTDUZKASZGL-SECBINFHSA-N 0 0 197.278 0.779 20 30 ACEDRN CCO/C=C/C(=O)NCC1(C#N)CC1 848026302 630954694 /nfs/dbraw/zinc/95/46/94/630954694.db2.gz PHSUUUNMWRCUOV-ZZXKWVIFSA-N 0 0 194.234 0.957 20 30 ACEDRN CCO/C=C/C(=O)N1CC(C)(C#N)C1 848024071 630954700 /nfs/dbraw/zinc/95/47/00/630954700.db2.gz VUTOUIFLQLWIRO-SNAWJCMRSA-N 0 0 194.234 0.909 20 30 ACEDRN C#C[C@H](NC(=O)C(C)(C)CO)C(C)C 848032848 630954779 /nfs/dbraw/zinc/95/47/79/630954779.db2.gz LNHNTDUZKASZGL-VIFPVBQESA-N 0 0 197.278 0.779 20 30 ACEDRN CCO/C=C\C(=O)N1CC(C)(C#N)C1 848024070 630954816 /nfs/dbraw/zinc/95/48/16/630954816.db2.gz VUTOUIFLQLWIRO-PLNGDYQASA-N 0 0 194.234 0.909 20 30 ACEDRN C=C[C@@](C)(O)c1cn(CCOC)nn1 849141184 630960268 /nfs/dbraw/zinc/96/02/68/630960268.db2.gz LCRIGKVGANZPGM-SECBINFHSA-N 0 0 197.238 0.318 20 30 ACEDRN C=C[C@@](C)(O)c1cn(C[C@@H](C)O)nn1 849142666 630960408 /nfs/dbraw/zinc/96/04/08/630960408.db2.gz FHMLWGYHUZLFAK-VXNVDRBHSA-N 0 0 197.238 0.052 20 30 ACEDRN C=CCn1cc([C@]2(O)CCOC2)nn1 849141592 630960604 /nfs/dbraw/zinc/96/06/04/630960604.db2.gz CZHYURZTIYTBEN-VIFPVBQESA-N 0 0 195.222 0.072 20 30 ACEDRN C=C[C@](C)(O)c1cn(CCCO)nn1 849135516 630960877 /nfs/dbraw/zinc/96/08/77/630960877.db2.gz WGNYHGSLDZYYSG-VIFPVBQESA-N 0 0 197.238 0.054 20 30 ACEDRN N#CCOC(=O)c1ccc(CO)cc1 849129906 630960949 /nfs/dbraw/zinc/96/09/49/630960949.db2.gz KFVWRMULNVRZRW-UHFFFAOYSA-N 0 0 191.186 0.859 20 30 ACEDRN C=CCn1cc([C@@H](O)C2CC2)nn1 849142304 630961099 /nfs/dbraw/zinc/96/10/99/630961099.db2.gz VBABAIKZDNVQTK-VIFPVBQESA-N 0 0 179.223 0.908 20 30 ACEDRN C=C[C@@](C)(O)c1cn(C[C@H](C)O)nn1 849142665 630961169 /nfs/dbraw/zinc/96/11/69/630961169.db2.gz FHMLWGYHUZLFAK-IONNQARKSA-N 0 0 197.238 0.052 20 30 ACEDRN C=CCn1cc([C@@](C)(O)C=C)nn1 849142255 630961187 /nfs/dbraw/zinc/96/11/87/630961187.db2.gz SHRSVMCAAMTULS-VIFPVBQESA-N 0 0 179.223 0.858 20 30 ACEDRN C=CCn1cc([C@@]2(O)CCOC2)nn1 849141591 630961309 /nfs/dbraw/zinc/96/13/09/630961309.db2.gz CZHYURZTIYTBEN-SECBINFHSA-N 0 0 195.222 0.072 20 30 ACEDRN C=CCn1cc([C@H](O)C2CC2)nn1 849142303 630961367 /nfs/dbraw/zinc/96/13/67/630961367.db2.gz VBABAIKZDNVQTK-SECBINFHSA-N 0 0 179.223 0.908 20 30 ACEDRN C=C[C@@](C)(O)c1cn(CCF)nn1 849146778 630961394 /nfs/dbraw/zinc/96/13/94/630961394.db2.gz VXSLAOWNQVGEKY-MRVPVSSYSA-N 0 0 185.202 0.641 20 30 ACEDRN C=C[C@@](C)(O)c1cn(CCCO)nn1 849135515 630961441 /nfs/dbraw/zinc/96/14/41/630961441.db2.gz WGNYHGSLDZYYSG-SECBINFHSA-N 0 0 197.238 0.054 20 30 ACEDRN C=CCn1cc(CC(C)(C)O)nn1 849142594 630961530 /nfs/dbraw/zinc/96/15/30/630961530.db2.gz YPRMUPJPSBNKKG-UHFFFAOYSA-N 0 0 181.239 0.778 20 30 ACEDRN CC(C)(O)c1cn(CCCC#N)nn1 849141175 630961653 /nfs/dbraw/zinc/96/16/53/630961653.db2.gz KUWWTUURHCYEMK-UHFFFAOYSA-N 0 0 194.238 0.809 20 30 ACEDRN C=C[C@](C)(O)c1cn(CCOC)nn1 849141185 630961826 /nfs/dbraw/zinc/96/18/26/630961826.db2.gz LCRIGKVGANZPGM-VIFPVBQESA-N 0 0 197.238 0.318 20 30 ACEDRN C=CCCn1cc(CON)nn1 849144854 630961878 /nfs/dbraw/zinc/96/18/78/630961878.db2.gz LRHSTTUQDOHYEE-UHFFFAOYSA-N 0 0 168.200 0.245 20 30 ACEDRN C=C[C@](C)(O)c1cn(CCF)nn1 849146779 630961942 /nfs/dbraw/zinc/96/19/42/630961942.db2.gz VXSLAOWNQVGEKY-QMMMGPOBSA-N 0 0 185.202 0.641 20 30 ACEDRN C=C[C@](C)(O)c1cn(C[C@@H](C)O)nn1 849142663 630962099 /nfs/dbraw/zinc/96/20/99/630962099.db2.gz FHMLWGYHUZLFAK-APPZFPTMSA-N 0 0 197.238 0.052 20 30 ACEDRN C=C(CC)Cn1cc(CON)nn1 849148544 630962105 /nfs/dbraw/zinc/96/21/05/630962105.db2.gz XVECFFQJAWNBHQ-UHFFFAOYSA-N 0 0 182.227 0.635 20 30 ACEDRN C=CCn1cc([C@](C)(O)C=C)nn1 849142254 630962246 /nfs/dbraw/zinc/96/22/46/630962246.db2.gz SHRSVMCAAMTULS-SECBINFHSA-N 0 0 179.223 0.858 20 30 ACEDRN C=C[C@](C)(O)c1cn(C[C@H](C)O)nn1 849142664 630962265 /nfs/dbraw/zinc/96/22/65/630962265.db2.gz FHMLWGYHUZLFAK-CBAPKCEASA-N 0 0 197.238 0.052 20 30 ACEDRN C=CCCNC(=S)NCCOC 849277729 630962875 /nfs/dbraw/zinc/96/28/75/630962875.db2.gz IYJKYPQLBISRCL-UHFFFAOYSA-N 0 0 188.296 0.673 20 30 ACEDRN C=CCNC(=S)NC/C=C\CO 849279542 630962968 /nfs/dbraw/zinc/96/29/68/630962968.db2.gz ZCAHTVHUBGTIIU-ARJAWSKDSA-N 0 0 186.280 0.185 20 30 ACEDRN C#CCNC(=S)N[C@@H]1C=CCC1 849280046 630963035 /nfs/dbraw/zinc/96/30/35/630963035.db2.gz OXSJOZOFEZAEJA-MRVPVSSYSA-N 0 0 180.276 0.802 20 30 ACEDRN C#CCCCn1cnc(C)n1 849170735 630963241 /nfs/dbraw/zinc/96/32/41/630963241.db2.gz OGSCQRJOIFAVNH-UHFFFAOYSA-N 0 0 149.197 1.000 20 30 ACEDRN C=CCCNC(=S)NC 849278311 630963792 /nfs/dbraw/zinc/96/37/92/630963792.db2.gz WQFCNZQKDKLWBU-UHFFFAOYSA-N 0 0 144.243 0.656 20 30 ACEDRN C#CCNC(=S)NCCC=C 849278468 630964481 /nfs/dbraw/zinc/96/44/81/630964481.db2.gz ZLHJEVJEJNHWLG-UHFFFAOYSA-N 0 0 168.265 0.660 20 30 ACEDRN C#CCCCn1cc(C)nn1 849171397 630964566 /nfs/dbraw/zinc/96/45/66/630964566.db2.gz VKCWSFJNDKSKFW-UHFFFAOYSA-N 0 0 149.197 1.000 20 30 ACEDRN C=CCNC(=S)NC[C@H](O)CC 849292086 630964833 /nfs/dbraw/zinc/96/48/33/630964833.db2.gz QHKRFVWDVOFCKR-SSDOTTSWSA-N 0 0 188.296 0.407 20 30 ACEDRN C#CCNC(=S)N[C@H]1C=CCC1 849280047 630964855 /nfs/dbraw/zinc/96/48/55/630964855.db2.gz OXSJOZOFEZAEJA-QMMMGPOBSA-N 0 0 180.276 0.802 20 30 ACEDRN C=CCCN1C(=O)[C@H](C)NC1=S 849169171 630964959 /nfs/dbraw/zinc/96/49/59/630964959.db2.gz BQZQGCUXECUKOO-LURJTMIESA-N 0 0 184.264 0.668 20 30 ACEDRN C=CCNC(=S)NC/C=C/CO 849279543 630964989 /nfs/dbraw/zinc/96/49/89/630964989.db2.gz ZCAHTVHUBGTIIU-ONEGZZNKSA-N 0 0 186.280 0.185 20 30 ACEDRN C=CCCN1C(=O)[C@@H](C)NC1=S 849169172 630965631 /nfs/dbraw/zinc/96/56/31/630965631.db2.gz BQZQGCUXECUKOO-ZCFIWIBFSA-N 0 0 184.264 0.668 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@@H](O)C(C)C 849782863 630966439 /nfs/dbraw/zinc/96/64/39/630966439.db2.gz IQCONTBRQBNHBO-JGVFFNPUSA-N 0 0 188.223 0.093 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@H](O)C(C)C 849782864 630966906 /nfs/dbraw/zinc/96/69/06/630966906.db2.gz IQCONTBRQBNHBO-SFYZADRCSA-N 0 0 188.223 0.093 20 30 ACEDRN C=C[C@H](O)C(=O)OCC1(CC#N)CC1 849783335 630967144 /nfs/dbraw/zinc/96/71/44/630967144.db2.gz QLYNEJPRRMQFSS-QMMMGPOBSA-N 0 0 195.218 0.770 20 30 ACEDRN CC(C)[C@H](O)COC(=O)C#CC1CC1 849802949 630967377 /nfs/dbraw/zinc/96/73/77/630967377.db2.gz WZDJTAYEBWTJKY-SNVBAGLBSA-N 0 0 196.246 0.960 20 30 ACEDRN C=C[C@@H](O)C(=O)OCc1conc1C 849783529 630967566 /nfs/dbraw/zinc/96/75/66/630967566.db2.gz SFFSQEOYSAPBJI-MRVPVSSYSA-N 0 0 197.190 0.573 20 30 ACEDRN C=C[C@H](O)C(=O)OCc1conc1C 849783530 630967779 /nfs/dbraw/zinc/96/77/79/630967779.db2.gz SFFSQEOYSAPBJI-QMMMGPOBSA-N 0 0 197.190 0.573 20 30 ACEDRN C=C[C@@H](O)C(=O)OCC1(CC#N)CC1 849783334 630968033 /nfs/dbraw/zinc/96/80/33/630968033.db2.gz QLYNEJPRRMQFSS-MRVPVSSYSA-N 0 0 195.218 0.770 20 30 ACEDRN C=C[C@H](O)C(=O)OC[C@H](O)C(C)C 849782865 630968130 /nfs/dbraw/zinc/96/81/30/630968130.db2.gz IQCONTBRQBNHBO-YUMQZZPRSA-N 0 0 188.223 0.093 20 30 ACEDRN C=C[C@@H](O)C(=O)OC[C@@H](O)C(C)C 849782862 630968163 /nfs/dbraw/zinc/96/81/63/630968163.db2.gz IQCONTBRQBNHBO-HTQZYQBOSA-N 0 0 188.223 0.093 20 30 ACEDRN C[C@H](O)CCOC(=O)C#CC1CC1 849802502 630968191 /nfs/dbraw/zinc/96/81/91/630968191.db2.gz PEJLTYHQZDNUKF-QMMMGPOBSA-N 0 0 182.219 0.714 20 30 ACEDRN C[C@@H](O)CCOC(=O)C#CC1CC1 849802501 630968959 /nfs/dbraw/zinc/96/89/59/630968959.db2.gz PEJLTYHQZDNUKF-MRVPVSSYSA-N 0 0 182.219 0.714 20 30 ACEDRN CC(C)[C@@H](O)COC(=O)C#CC1CC1 849802948 630969042 /nfs/dbraw/zinc/96/90/42/630969042.db2.gz WZDJTAYEBWTJKY-JTQLQIEISA-N 0 0 196.246 0.960 20 30 ACEDRN C#CCOC(=O)CCCF 850191898 630969540 /nfs/dbraw/zinc/96/95/40/630969540.db2.gz QWPILHINBJEBET-UHFFFAOYSA-N 0 0 144.145 0.913 20 30 ACEDRN N#CCOC(=O)CCCF 850191998 630970014 /nfs/dbraw/zinc/97/00/14/630970014.db2.gz UVIIBVAQRWJPGI-UHFFFAOYSA-N 0 0 145.133 0.803 20 30 ACEDRN CCn1cnc(C(=O)OCC#N)c1 850180598 630971976 /nfs/dbraw/zinc/97/19/76/630971976.db2.gz ZRCDIXBLNJNLAX-UHFFFAOYSA-N 0 0 179.179 0.583 20 30 ACEDRN C#CCCOC(=O)[C@@H](COC)OC 850202443 630972697 /nfs/dbraw/zinc/97/26/97/630972697.db2.gz XTKYHBRRCXYQDB-MRVPVSSYSA-N 0 0 186.207 0.214 20 30 ACEDRN C=CCCOC(=O)[C@H](COC)OC 850201887 630973194 /nfs/dbraw/zinc/97/31/94/630973194.db2.gz UXEWMAXTLGEPEX-QMMMGPOBSA-N 0 0 188.223 0.767 20 30 ACEDRN C#CCCOC(=O)[C@H](COC)OC 850202444 630973418 /nfs/dbraw/zinc/97/34/18/630973418.db2.gz XTKYHBRRCXYQDB-QMMMGPOBSA-N 0 0 186.207 0.214 20 30 ACEDRN COCC#CCOC(=O)CCCF 850195704 630973538 /nfs/dbraw/zinc/97/35/38/630973538.db2.gz YNMJHCSFOICWKA-UHFFFAOYSA-N 0 0 188.198 0.929 20 30 ACEDRN C=CCOC(=O)[C@H](COC)OC 850199653 630973614 /nfs/dbraw/zinc/97/36/14/630973614.db2.gz XDAGTPUSEZPDML-ZETCQYMHSA-N 0 0 174.196 0.377 20 30 ACEDRN C=CCCOC(=O)[C@@H](COC)OC 850201886 630974363 /nfs/dbraw/zinc/97/43/63/630974363.db2.gz UXEWMAXTLGEPEX-MRVPVSSYSA-N 0 0 188.223 0.767 20 30 ACEDRN C=CCOC(=O)[C@@H](COC)OC 850199651 630974491 /nfs/dbraw/zinc/97/44/91/630974491.db2.gz XDAGTPUSEZPDML-SSDOTTSWSA-N 0 0 174.196 0.377 20 30 ACEDRN C#CCN(CC=C)CC(=O)OCC 110055422 630978014 /nfs/dbraw/zinc/97/80/14/630978014.db2.gz PJUJBVVIEYSEJM-UHFFFAOYSA-N 0 0 181.235 0.671 20 30 ACEDRN C#CCC[N@@H+](C)Cc1n[n-]c(=O)o1 852187038 630981246 /nfs/dbraw/zinc/98/12/46/630981246.db2.gz MPXBGQYPEYPLFW-UHFFFAOYSA-N 0 0 181.195 0.230 20 30 ACEDRN CC[C@H](CC#N)NCc1cnon1 852156357 630980985 /nfs/dbraw/zinc/98/09/85/630980985.db2.gz MBBBDHCIMNYJPV-SSDOTTSWSA-N 0 0 180.211 0.851 20 30 ACEDRN NC(=O)CON=Cc1ccc(F)cc1 852143799 630981451 /nfs/dbraw/zinc/98/14/51/630981451.db2.gz IALUOIYKHRXVRN-UHFFFAOYSA-N 0 0 196.181 0.662 20 30 ACEDRN CC[C@@H](CC#N)NCc1cnon1 852156359 630981822 /nfs/dbraw/zinc/98/18/22/630981822.db2.gz MBBBDHCIMNYJPV-ZETCQYMHSA-N 0 0 180.211 0.851 20 30 ACEDRN C#CC1CCN(Cc2cnon2)CC1 852205316 630982108 /nfs/dbraw/zinc/98/21/08/630982108.db2.gz KMUYKHRZWRMHSU-UHFFFAOYSA-N 0 0 191.234 0.915 20 30 ACEDRN C#CCCCNC(=O)N[C@H](C=C)CO 852153084 630983163 /nfs/dbraw/zinc/98/31/63/630983163.db2.gz CLRMFZZRNTWDAP-SECBINFHSA-N 0 0 196.250 0.246 20 30 ACEDRN C#CCCC[N@@H+](C)Cc1n[n-]c(=O)o1 852187625 630983331 /nfs/dbraw/zinc/98/33/31/630983331.db2.gz SWUMAFKMPFDGDX-UHFFFAOYSA-N 0 0 195.222 0.620 20 30 ACEDRN CC(=NNC[C@H](C)C#N)c1c[nH]cn1 853323805 630984445 /nfs/dbraw/zinc/98/44/45/630984445.db2.gz MNEAWQXYZQTQMW-SSDOTTSWSA-N 0 0 191.238 0.883 20 30 ACEDRN CC(=NNC[C@@H](C)C#N)c1c[nH]cn1 853323806 630984603 /nfs/dbraw/zinc/98/46/03/630984603.db2.gz MNEAWQXYZQTQMW-ZETCQYMHSA-N 0 0 191.238 0.883 20 30 ACEDRN C=C(Cl)Cn1nnnc1[C@@H](C)O 853694914 630985018 /nfs/dbraw/zinc/98/50/18/630985018.db2.gz OQAIHJWQBYEIMP-RXMQYKEDSA-N 0 0 188.618 0.479 20 30 ACEDRN N#Cc1cnnc(N[C@@H]2CC[C@H]2O)c1 853700353 630985141 /nfs/dbraw/zinc/98/51/41/630985141.db2.gz HIZLTHDWTHZGSC-HTQZYQBOSA-N 0 0 190.206 0.283 20 30 ACEDRN C#CCOCCn1c(C)cncc1=O 853699873 630985220 /nfs/dbraw/zinc/98/52/20/630985220.db2.gz QQNWDIXPMQXSFS-UHFFFAOYSA-N 0 0 192.218 0.202 20 30 ACEDRN C=C(Cl)Cn1nnnc1[C@H](C)O 853694918 630985257 /nfs/dbraw/zinc/98/52/57/630985257.db2.gz OQAIHJWQBYEIMP-YFKPBYRVSA-N 0 0 188.618 0.479 20 30 ACEDRN C#CCNC(=O)Cc1occc1C 854257291 630985812 /nfs/dbraw/zinc/98/58/12/630985812.db2.gz MFKXMERLPWRKDK-UHFFFAOYSA-N 0 0 177.203 0.880 20 30 ACEDRN CC(C)C#CC(=O)NC1=NCCS1 854292945 630985966 /nfs/dbraw/zinc/98/59/66/630985966.db2.gz LFLGNPUTKDGACI-UHFFFAOYSA-N 0 0 196.275 0.865 20 30 ACEDRN C=C[C@@H](O)C(=O)NCc1ocnc1C 854583738 630986109 /nfs/dbraw/zinc/98/61/09/630986109.db2.gz ITVYYVRPEIIZSP-SSDOTTSWSA-N 0 0 196.206 0.146 20 30 ACEDRN C=C[C@H](O)C(=O)N[C@H](C)c1ncc[nH]1 854594474 630986134 /nfs/dbraw/zinc/98/61/34/630986134.db2.gz MBLQQVIFASCZQU-RQJHMYQMSA-N 0 0 195.222 0.134 20 30 ACEDRN CC(=NOCC(N)=O)c1ccc(C)o1 854314596 630986408 /nfs/dbraw/zinc/98/64/08/630986408.db2.gz KNUDUTLYVKNMCF-UHFFFAOYSA-N 0 0 196.206 0.814 20 30 ACEDRN C#CCNC(=O)c1ccnn1C(F)F 854257489 630986420 /nfs/dbraw/zinc/98/64/20/630986420.db2.gz RWXBUZQSRARABX-UHFFFAOYSA-N 0 0 199.160 0.641 20 30 ACEDRN CC(C)C#CC(=O)N1CCC1 854295637 630986691 /nfs/dbraw/zinc/98/66/91/630986691.db2.gz LMLMQMOTHWGVBF-UHFFFAOYSA-N 0 0 151.209 0.878 20 30 ACEDRN C#CCNC(=O)c1cnc2n1CCC2 854257599 630987003 /nfs/dbraw/zinc/98/70/03/630987003.db2.gz WDVNNTSKGLTVGS-UHFFFAOYSA-N 0 0 189.218 0.192 20 30 ACEDRN C=C=CCNC(=O)[C@](C)(O)C=C 854581072 630987144 /nfs/dbraw/zinc/98/71/44/630987144.db2.gz YLAQMNTYAQIRDF-SECBINFHSA-N 0 0 167.208 0.381 20 30 ACEDRN C=C[C@@H](O)C(=O)Nc1cc(C)on1 854299029 630987625 /nfs/dbraw/zinc/98/76/25/630987625.db2.gz DZFVBXZLAMQOEV-ZCFIWIBFSA-N 0 0 182.179 0.468 20 30 ACEDRN C#CCNC(=O)C#CC(C)C 854257390 630987938 /nfs/dbraw/zinc/98/79/38/630987938.db2.gz OODKQEJPONXKRR-UHFFFAOYSA-N 0 0 149.193 0.395 20 30 ACEDRN C#CCNC(=O)[C@@H]1C[C@H]1OC(C)(C)C 854257389 630988096 /nfs/dbraw/zinc/98/80/96/630988096.db2.gz OLUHEANKSZSPBB-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@H](C)c1ncc[nH]1 854594472 630988112 /nfs/dbraw/zinc/98/81/12/630988112.db2.gz MBLQQVIFASCZQU-RNFRBKRXSA-N 0 0 195.222 0.134 20 30 ACEDRN C=C[C@H](O)C(=O)NCc1ocnc1C 854583739 630988164 /nfs/dbraw/zinc/98/81/64/630988164.db2.gz ITVYYVRPEIIZSP-ZETCQYMHSA-N 0 0 196.206 0.146 20 30 ACEDRN C#CCNC(=O)CCOCCCOC 854257210 630988223 /nfs/dbraw/zinc/98/82/23/630988223.db2.gz JSMUESYCOBECGF-UHFFFAOYSA-N 0 0 199.250 0.179 20 30 ACEDRN C#CCNC(=O)CCCF 854257228 630988310 /nfs/dbraw/zinc/98/83/10/630988310.db2.gz KBIMIAQCDQDWGE-UHFFFAOYSA-N 0 0 143.161 0.486 20 30 ACEDRN C#CCNC(=O)C1CC2(CC2)C1 854257618 630988378 /nfs/dbraw/zinc/98/83/78/630988378.db2.gz WPRXPVDJBYSZKQ-UHFFFAOYSA-N 0 0 163.220 0.926 20 30 ACEDRN C=C[C@H](O)C(=O)Nc1cc(C)on1 854299028 630988848 /nfs/dbraw/zinc/98/88/48/630988848.db2.gz DZFVBXZLAMQOEV-LURJTMIESA-N 0 0 182.179 0.468 20 30 ACEDRN CC[C@@H](NC(=O)C#CC(C)C)C(N)=O 854573692 630988859 /nfs/dbraw/zinc/98/88/59/630988859.db2.gz LRKRPEWNIDMNJD-MRVPVSSYSA-N 0 0 196.250 0.026 20 30 ACEDRN C#CCNC(=O)Cc1cscn1 854256321 630988914 /nfs/dbraw/zinc/98/89/14/630988914.db2.gz ZBUQEPXARUSPDS-UHFFFAOYSA-N 0 0 180.232 0.435 20 30 ACEDRN C=C[C@](C)(O)C(=O)Nc1cc(C)on1 854299870 630988940 /nfs/dbraw/zinc/98/89/40/630988940.db2.gz SUGVLSCYWCYHGC-VIFPVBQESA-N 0 0 196.206 0.859 20 30 ACEDRN C=C[C@@](C)(O)C(=O)Nc1cc(C)on1 854299869 630989177 /nfs/dbraw/zinc/98/91/77/630989177.db2.gz SUGVLSCYWCYHGC-SECBINFHSA-N 0 0 196.206 0.859 20 30 ACEDRN C=C=CCNC(=O)[C@@](C)(O)C=C 854581073 630989293 /nfs/dbraw/zinc/98/92/93/630989293.db2.gz YLAQMNTYAQIRDF-VIFPVBQESA-N 0 0 167.208 0.381 20 30 ACEDRN C=CCCONC(=O)c1cncn1C 856033406 630992986 /nfs/dbraw/zinc/99/29/86/630992986.db2.gz FRULYOKMVMZZLN-UHFFFAOYSA-N 0 0 195.222 0.658 20 30 ACEDRN C#CCNC(=O)C(C)(C)SC 854257299 630989413 /nfs/dbraw/zinc/98/94/13/630989413.db2.gz MOIVXKFTCCEXEF-UHFFFAOYSA-N 0 0 171.265 0.877 20 30 ACEDRN C#CCNC(=O)Cc1nnc(C)s1 854257103 630989448 /nfs/dbraw/zinc/98/94/48/630989448.db2.gz GVAWCTUQGQUECW-UHFFFAOYSA-N 0 0 195.247 0.138 20 30 ACEDRN C#CCNC(=O)Cc1cnccc1C 854257598 630989547 /nfs/dbraw/zinc/98/95/47/630989547.db2.gz WDSORVZHQSDHGS-UHFFFAOYSA-N 0 0 188.230 0.682 20 30 ACEDRN CC(C)C#CC(=O)NC1(CCO)CC1 854634104 630989968 /nfs/dbraw/zinc/98/99/68/630989968.db2.gz VSEZZQDICRASMP-UHFFFAOYSA-N 0 0 195.262 0.677 20 30 ACEDRN CC[C@H](O)CNC(=O)C#CC(C)C 854603116 630990123 /nfs/dbraw/zinc/99/01/23/630990123.db2.gz HHZSFMYQXRCTQE-VIFPVBQESA-N 0 0 183.251 0.533 20 30 ACEDRN CC1=NO[C@@H](C(=O)N2CC(C#N)C2)C1 854644547 630990492 /nfs/dbraw/zinc/99/04/92/630990492.db2.gz DSYQCFCDNNJXCU-MRVPVSSYSA-N 0 0 193.206 0.133 20 30 ACEDRN CC1=NO[C@H](C(=O)N2CC(C#N)C2)C1 854644548 630990733 /nfs/dbraw/zinc/99/07/33/630990733.db2.gz DSYQCFCDNNJXCU-QMMMGPOBSA-N 0 0 193.206 0.133 20 30 ACEDRN CC(C)C#CC(=O)Nc1ncn(C)n1 854632710 630990924 /nfs/dbraw/zinc/99/09/24/630990924.db2.gz ALVXCVUZAJKDBL-UHFFFAOYSA-N 0 0 192.222 0.413 20 30 ACEDRN C=C(CO)C(=O)N(C1CC1)[C@@H](C)C#N 855582459 630991613 /nfs/dbraw/zinc/99/16/13/630991613.db2.gz IENSEOKSJPFBPC-QMMMGPOBSA-N 0 0 194.234 0.438 20 30 ACEDRN C=C(CO)C(=O)N(C1CC1)[C@H](C)C#N 855582458 630991690 /nfs/dbraw/zinc/99/16/90/630991690.db2.gz IENSEOKSJPFBPC-MRVPVSSYSA-N 0 0 194.234 0.438 20 30 ACEDRN C#CC(=O)Nc1c(C)cnn1CC 855752573 630992019 /nfs/dbraw/zinc/99/20/19/630992019.db2.gz ROKZEIZFJAGXFP-UHFFFAOYSA-N 0 0 177.207 0.783 20 30 ACEDRN C=CCCONC(=O)/C=C/COC 856035219 630992073 /nfs/dbraw/zinc/99/20/73/630992073.db2.gz YWRFLSZWUXXEEX-AATRIKPKSA-N 0 0 185.223 0.813 20 30 ACEDRN C=CCCONC(=O)CC(C)(C)O 856034363 630992137 /nfs/dbraw/zinc/99/21/37/630992137.db2.gz FIDZTEBMBFGKMP-UHFFFAOYSA-N 0 0 187.239 0.771 20 30 ACEDRN C=CCCONC(=O)C(=C)CO 856034167 630992192 /nfs/dbraw/zinc/99/21/92/630992192.db2.gz BBFICNZLGFYCTK-UHFFFAOYSA-N 0 0 171.196 0.159 20 30 ACEDRN C=CCCONC(=O)C[C@@](C)(O)C=C 856035174 630992229 /nfs/dbraw/zinc/99/22/29/630992229.db2.gz XQHTWWZAFNDPJW-JTQLQIEISA-N 0 0 199.250 0.937 20 30 ACEDRN C=CCCONC(=O)[C@@H](CC)CO 856033596 630992437 /nfs/dbraw/zinc/99/24/37/630992437.db2.gz JPJYTKCYYXEOEO-QMMMGPOBSA-N 0 0 187.239 0.629 20 30 ACEDRN C=C(CO)C(=O)NCCc1ccoc1 855770107 630992760 /nfs/dbraw/zinc/99/27/60/630992760.db2.gz NKVYJDJQCJCCIS-UHFFFAOYSA-N 0 0 195.218 0.487 20 30 ACEDRN C=CCCONC(=O)c1[nH]nnc1C 856033990 630992810 /nfs/dbraw/zinc/99/28/10/630992810.db2.gz YPUYTLCDGWIKHU-UHFFFAOYSA-N 0 0 196.210 0.351 20 30 ACEDRN C=CCCONC(=O)C1=CCOCC1 856033557 630992895 /nfs/dbraw/zinc/99/28/95/630992895.db2.gz IEWZZSBFPQACJH-UHFFFAOYSA-N 0 0 197.234 0.957 20 30 ACEDRN C=CCCONC(=O)C1CC(=O)C1 856034180 630992939 /nfs/dbraw/zinc/99/29/39/630992939.db2.gz HULNUZUFQBZGFU-UHFFFAOYSA-N 0 0 183.207 0.589 20 30 ACEDRN C=CCCONC(=O)[C@H](CC)CO 856033595 630993005 /nfs/dbraw/zinc/99/30/05/630993005.db2.gz JPJYTKCYYXEOEO-MRVPVSSYSA-N 0 0 187.239 0.629 20 30 ACEDRN CC[C@@H](O)CNC(=O)C#CC1CC1 855746587 630993455 /nfs/dbraw/zinc/99/34/55/630993455.db2.gz ITMFMUOWYHKPPZ-SECBINFHSA-N 0 0 181.235 0.287 20 30 ACEDRN C=CCCONC(=O)c1ncn(C)n1 856036201 630993609 /nfs/dbraw/zinc/99/36/09/630993609.db2.gz VKZXXYYMRIVZAU-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C=CCCONC(=O)c1cnnn1C 856034514 630993706 /nfs/dbraw/zinc/99/37/06/630993706.db2.gz IASBOEDDJADFPO-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN CC#CC(=O)N1CC[C@@H]2C[C@@H]2C1 856065300 630993728 /nfs/dbraw/zinc/99/37/28/630993728.db2.gz MKBUETKYUAUTJX-RKDXNWHRSA-N 0 0 163.220 0.878 20 30 ACEDRN CC#CC(=O)N1CC[C@H]2C[C@H]2C1 856065299 630993734 /nfs/dbraw/zinc/99/37/34/630993734.db2.gz MKBUETKYUAUTJX-IUCAKERBSA-N 0 0 163.220 0.878 20 30 ACEDRN C=CCCONC(=O)C[C@](C)(O)C=C 856035175 630993789 /nfs/dbraw/zinc/99/37/89/630993789.db2.gz XQHTWWZAFNDPJW-SNVBAGLBSA-N 0 0 199.250 0.937 20 30 ACEDRN C=CCCONC(=O)/C=C\COC 856035220 630993849 /nfs/dbraw/zinc/99/38/49/630993849.db2.gz YWRFLSZWUXXEEX-WAYWQWQTSA-N 0 0 185.223 0.813 20 30 ACEDRN C=CCCO[N-]C(=O)Cc1[nH]cc[nH+]1 856035626 630993891 /nfs/dbraw/zinc/99/38/91/630993891.db2.gz GCGIOHTYUPHQED-UHFFFAOYSA-N 0 0 195.222 0.576 20 30 ACEDRN CC[C@@H](O)CNC(=O)C#CC(C)(C)C 855746571 630994189 /nfs/dbraw/zinc/99/41/89/630994189.db2.gz IOPGCCRLUQCGPS-SECBINFHSA-N 0 0 197.278 0.923 20 30 ACEDRN C=CCCONC(=O)c1cn(C)nn1 856035793 630994226 /nfs/dbraw/zinc/99/42/26/630994226.db2.gz JMDNBPHUXPYDEI-UHFFFAOYSA-N 0 0 196.210 0.053 20 30 ACEDRN C=CCCONC(=O)c1nnc[nH]1 856034742 630994422 /nfs/dbraw/zinc/99/44/22/630994422.db2.gz TXSTUVKARZXRFY-UHFFFAOYSA-N 0 0 182.183 0.042 20 30 ACEDRN CON=CC(=O)NCCc1ccoc1 855769280 630994476 /nfs/dbraw/zinc/99/44/76/630994476.db2.gz AXSPPAAQKFTRPN-UHFFFAOYSA-N 0 0 196.206 0.571 20 30 ACEDRN C=CCCONC(=O)C#CC 856035165 630994528 /nfs/dbraw/zinc/99/45/28/630994528.db2.gz XJNDASRLZFMXCK-UHFFFAOYSA-N 0 0 153.181 0.634 20 30 ACEDRN CC(C)C#CC(=O)NC1([C@@H](C)O)CC1 856129686 630995963 /nfs/dbraw/zinc/99/59/63/630995963.db2.gz BVFYWCVKOMSBJQ-SECBINFHSA-N 0 0 195.262 0.675 20 30 ACEDRN C[C@H](O)C1(NC(=O)C#CC2CC2)CC1 856131713 630995973 /nfs/dbraw/zinc/99/59/73/630995973.db2.gz RZIYBVSOGLQPSS-QMMMGPOBSA-N 0 0 193.246 0.429 20 30 ACEDRN CC#CC(=O)NC1([C@@H](C)O)CC1 856128349 630996712 /nfs/dbraw/zinc/99/67/12/630996712.db2.gz JWWXQOBUSIIQAL-SSDOTTSWSA-N 0 0 167.208 0.039 20 30 ACEDRN CC#CC(=O)NC1([C@H](C)O)CC1 856128350 630997001 /nfs/dbraw/zinc/99/70/01/630997001.db2.gz JWWXQOBUSIIQAL-ZETCQYMHSA-N 0 0 167.208 0.039 20 30 ACEDRN C#CCCCC(=O)NC1([C@H](C)O)CC1 856128556 630997131 /nfs/dbraw/zinc/99/71/31/630997131.db2.gz LWZWAAZOOCALKY-VIFPVBQESA-N 0 0 195.262 0.820 20 30 ACEDRN C[C@@H](O)C1(NC(=O)C#CC2CC2)CC1 856131711 630997330 /nfs/dbraw/zinc/99/73/30/630997330.db2.gz RZIYBVSOGLQPSS-MRVPVSSYSA-N 0 0 193.246 0.429 20 30 ACEDRN C#CCCCC(=O)NC1([C@@H](C)O)CC1 856128555 630998039 /nfs/dbraw/zinc/99/80/39/630998039.db2.gz LWZWAAZOOCALKY-SECBINFHSA-N 0 0 195.262 0.820 20 30 ACEDRN C=C(CO)C(=O)NCC1CC(C)C1 857737403 630998352 /nfs/dbraw/zinc/99/83/52/630998352.db2.gz ZCBMWYRPLDRGRH-UHFFFAOYSA-N 0 0 183.251 0.697 20 30 ACEDRN CC(C)C#CC(=O)NC1([C@H](C)O)CC1 856129687 630998482 /nfs/dbraw/zinc/99/84/82/630998482.db2.gz BVFYWCVKOMSBJQ-VIFPVBQESA-N 0 0 195.262 0.675 20 30 ACEDRN C[C@H]1Cc2c[nH]nc2[C@H](C(=O)NO)C1 857847531 630998926 /nfs/dbraw/zinc/99/89/26/630998926.db2.gz QMDVJBHWJPNOCX-CAHLUQPWSA-N 0 0 195.222 0.581 20 30 ACEDRN C[C@H]1Cc2c[nH]nc2[C@@H](C(=O)NO)C1 857847532 630999183 /nfs/dbraw/zinc/99/91/83/630999183.db2.gz QMDVJBHWJPNOCX-FSPLSTOPSA-N 0 0 195.222 0.581 20 30 ACEDRN C[C@@H]1Cc2c[nH]nc2[C@H](C(=O)NO)C1 857847533 630999585 /nfs/dbraw/zinc/99/95/85/630999585.db2.gz QMDVJBHWJPNOCX-IYSWYEEDSA-N 0 0 195.222 0.581 20 30 ACEDRN C[C@@H]1Cc2c[nH]nc2[C@@H](C(=O)NO)C1 857847534 630999717 /nfs/dbraw/zinc/99/97/17/630999717.db2.gz QMDVJBHWJPNOCX-VDTYLAMSSA-N 0 0 195.222 0.581 20 30 ACEDRN C#CCCOC(=O)N[C@@H](C)C(C)(C)O 859006840 631000140 /nfs/dbraw/zinc/00/01/40/631000140.db2.gz UQPJTRLNDHBRMQ-QMMMGPOBSA-N 0 0 199.250 0.895 20 30 ACEDRN C#CCCOC(=O)NCC1(O)CCC1 859005797 631000012 /nfs/dbraw/zinc/00/00/12/631000012.db2.gz VTOGXPNIOFCDGG-UHFFFAOYSA-N 0 0 197.234 0.651 20 30 ACEDRN C#CCCOC(=O)N1CCC[C@H]1CO 859004833 631000054 /nfs/dbraw/zinc/00/00/54/631000054.db2.gz LTKZPRYWYZIXKO-VIFPVBQESA-N 0 0 197.234 0.603 20 30 ACEDRN C#CCCOC(=O)N[C@H](CO)C1CC1 859008993 631000068 /nfs/dbraw/zinc/00/00/68/631000068.db2.gz XEMZODLLUZIAIC-SECBINFHSA-N 0 0 197.234 0.507 20 30 ACEDRN C#CCCOC(=O)N[C@@H](CO)C1CC1 859008994 631000095 /nfs/dbraw/zinc/00/00/95/631000095.db2.gz XEMZODLLUZIAIC-VIFPVBQESA-N 0 0 197.234 0.507 20 30 ACEDRN C#CCCOC(=O)NC[C@@H](O)C1CC1 859006404 631000161 /nfs/dbraw/zinc/00/01/61/631000161.db2.gz MDZGXFCWCKFRMU-SECBINFHSA-N 0 0 197.234 0.507 20 30 ACEDRN C#CCCOC(=O)N1CC[C@H](O)C1 859002944 631000174 /nfs/dbraw/zinc/00/01/74/631000174.db2.gz COMSSSNCNXVTLJ-QMMMGPOBSA-N 0 0 183.207 0.213 20 30 ACEDRN C#CCCOC(=O)NC[C@](C)(O)CC 859004651 631000208 /nfs/dbraw/zinc/00/02/08/631000208.db2.gz ISVJLJZZNVOEFG-SNVBAGLBSA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)NC[C@H](O)CCC 859007761 631000262 /nfs/dbraw/zinc/00/02/62/631000262.db2.gz LEEUEQKXSIGCPD-SECBINFHSA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)N1CC[C@@H](O)C1 859006179 631000270 /nfs/dbraw/zinc/00/02/70/631000270.db2.gz COMSSSNCNXVTLJ-MRVPVSSYSA-N 0 0 183.207 0.213 20 30 ACEDRN C#CCCOC(=O)NC[C@H](O)C1CC1 859006405 631000337 /nfs/dbraw/zinc/00/03/37/631000337.db2.gz MDZGXFCWCKFRMU-VIFPVBQESA-N 0 0 197.234 0.507 20 30 ACEDRN C#CCCOC(=O)NC[C@@H](O)CCC 859007762 631000353 /nfs/dbraw/zinc/00/03/53/631000353.db2.gz LEEUEQKXSIGCPD-VIFPVBQESA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)NC[C@@](C)(O)CC 859004649 631000361 /nfs/dbraw/zinc/00/03/61/631000361.db2.gz ISVJLJZZNVOEFG-JTQLQIEISA-N 0 0 199.250 0.897 20 30 ACEDRN C#CCCOC(=O)NCC(C)(C)O 859006447 631000366 /nfs/dbraw/zinc/00/03/66/631000366.db2.gz NTVZVFMUEXACJW-UHFFFAOYSA-N 0 0 185.223 0.507 20 30 ACEDRN C#CCCOC(=O)NCC[C@H](C)O 859003832 631000373 /nfs/dbraw/zinc/00/03/73/631000373.db2.gz YLIMBOBYFWJCLN-QMMMGPOBSA-N 0 0 185.223 0.507 20 30 ACEDRN C#C[C@@H](C)NC(=O)OCCF 859135735 631000657 /nfs/dbraw/zinc/00/06/57/631000657.db2.gz NGFJCACEYLDDFA-ZCFIWIBFSA-N 0 0 159.160 0.704 20 30 ACEDRN C#CCCOC(=O)NCCCCO 859133945 631000780 /nfs/dbraw/zinc/00/07/80/631000780.db2.gz AGALHSAJHLHMIR-UHFFFAOYSA-N 0 0 185.223 0.508 20 30 ACEDRN C#C[C@H](C)NC(=O)OCCF 859135733 631000804 /nfs/dbraw/zinc/00/08/04/631000804.db2.gz NGFJCACEYLDDFA-LURJTMIESA-N 0 0 159.160 0.704 20 30 ACEDRN C#CCNC(=O)C[NH+](C1CC1)C1CC1 859620366 631001285 /nfs/dbraw/zinc/00/12/85/631001285.db2.gz BIVVLIWJLUAYNE-UHFFFAOYSA-N 0 0 192.262 0.363 20 30 ACEDRN C#CC(=O)Nc1cnn(CCF)c1 862807613 631003364 /nfs/dbraw/zinc/00/33/64/631003364.db2.gz MRUIBSSXRWDJOW-UHFFFAOYSA-N 0 0 181.170 0.424 20 30 ACEDRN CC#CC(=O)N[C@@H](CO)CCC(C)C 862778957 631003629 /nfs/dbraw/zinc/00/36/29/631003629.db2.gz OVTSKDZUMGETBJ-SNVBAGLBSA-N 0 0 197.278 0.923 20 30 ACEDRN C=C(CO)C(=O)N(C1CC1)C1CC1 862852758 631003938 /nfs/dbraw/zinc/00/39/38/631003938.db2.gz VQCWGEKHVCCLTE-UHFFFAOYSA-N 0 0 181.235 0.688 20 30 ACEDRN CC#CC(=O)N[C@H](CO)CCC(C)C 862778956 631004002 /nfs/dbraw/zinc/00/40/02/631004002.db2.gz OVTSKDZUMGETBJ-JTQLQIEISA-N 0 0 197.278 0.923 20 30 ACEDRN CC#CC(=O)Nc1cnn(CCF)c1 862811335 631004020 /nfs/dbraw/zinc/00/40/20/631004020.db2.gz IONPNMIRZFYORO-UHFFFAOYSA-N 0 0 195.197 0.814 20 30 ACEDRN C#CCNC(=O)N[C@H](CCC)CCO 864407774 631005421 /nfs/dbraw/zinc/00/54/21/631005421.db2.gz NJBOCKYZBRTBNT-SECBINFHSA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1CC(C)=NO1 864409099 631006032 /nfs/dbraw/zinc/00/60/32/631006032.db2.gz PSBRUFSYLUNEIJ-QMMMGPOBSA-N 0 0 195.222 0.084 20 30 ACEDRN C#CCNC(=O)NCc1conc1C 864408668 631006037 /nfs/dbraw/zinc/00/60/37/631006037.db2.gz BMAKPDVJNOVHQT-UHFFFAOYSA-N 0 0 193.206 0.415 20 30 ACEDRN C=CCNC(=O)NC[C@@H]1CC(C)=NO1 864408903 631006105 /nfs/dbraw/zinc/00/61/05/631006105.db2.gz JMVQBHZJSODDCC-QMMMGPOBSA-N 0 0 197.238 0.636 20 30 ACEDRN C#CC[C@H](CCOC)NC(=O)NC 864406141 631006338 /nfs/dbraw/zinc/00/63/38/631006338.db2.gz XAJJJYQYTNCNMS-MRVPVSSYSA-N 0 0 184.239 0.344 20 30 ACEDRN C#CCNC(=O)N[C@@H](CCC)CCO 864407775 631006454 /nfs/dbraw/zinc/00/64/54/631006454.db2.gz NJBOCKYZBRTBNT-VIFPVBQESA-N 0 0 198.266 0.470 20 30 ACEDRN C#CCNC(=O)N(C)C[C@H]1C[C@@H](O)C1 864406014 631006509 /nfs/dbraw/zinc/00/65/09/631006509.db2.gz IIJWINHTQYNWCL-DTORHVGOSA-N 0 0 196.250 0.032 20 30 ACEDRN C#CC[C@H](CCOC)NC(N)=O 864405273 631006582 /nfs/dbraw/zinc/00/65/82/631006582.db2.gz GHWGWIOQUBOEEP-SSDOTTSWSA-N 0 0 170.212 0.083 20 30 ACEDRN C#CCNC(=O)NC[C@H]1CC(C)=NO1 864409098 631006679 /nfs/dbraw/zinc/00/66/79/631006679.db2.gz PSBRUFSYLUNEIJ-MRVPVSSYSA-N 0 0 195.222 0.084 20 30 ACEDRN C#CC[C@@H](CCOC)NC(=O)NC 864406142 631006689 /nfs/dbraw/zinc/00/66/89/631006689.db2.gz XAJJJYQYTNCNMS-QMMMGPOBSA-N 0 0 184.239 0.344 20 30 ACEDRN C=CCNC(=O)NC[C@H]1CC(C)=NO1 864408902 631006749 /nfs/dbraw/zinc/00/67/49/631006749.db2.gz JMVQBHZJSODDCC-MRVPVSSYSA-N 0 0 197.238 0.636 20 30 ACEDRN C#CC[C@@H](CCOC)NC(N)=O 864405274 631006761 /nfs/dbraw/zinc/00/67/61/631006761.db2.gz GHWGWIOQUBOEEP-ZETCQYMHSA-N 0 0 170.212 0.083 20 30 ACEDRN C=CCOC(=O)c1cn(C)nc1OC 923663540 631010405 /nfs/dbraw/zinc/01/04/05/631010405.db2.gz ZNICALLTJRFRHB-UHFFFAOYSA-N 0 0 196.206 0.772 20 30 ACEDRN COc1nn(C)cc1C(=O)OCC#N 923662022 631010450 /nfs/dbraw/zinc/01/04/50/631010450.db2.gz JETLWSJNEQSHLC-UHFFFAOYSA-N 0 0 195.178 0.109 20 30 ACEDRN C#CCOC(=O)c1cn(C)nc1OC 923662682 631010485 /nfs/dbraw/zinc/01/04/85/631010485.db2.gz MXOXIRVFWRJCGS-UHFFFAOYSA-N 0 0 194.190 0.219 20 30 ACEDRN C=CCCCON=C(N)CO 883011477 631011888 /nfs/dbraw/zinc/01/18/88/631011888.db2.gz WUFMZOGFXPQUEI-UHFFFAOYSA-N 0 0 158.201 0.443 20 30 ACEDRN CC#CCn1cc2c(n1)CC[C@H](O)C2 883006717 631012029 /nfs/dbraw/zinc/01/20/29/631012029.db2.gz AVQDBADGJXTQNB-JTQLQIEISA-N 0 0 190.246 0.756 20 30 ACEDRN O=C1OCCN1CCON=CC1CC1 883009695 631012223 /nfs/dbraw/zinc/01/22/23/631012223.db2.gz QKWFSIBLQITMKB-UHFFFAOYSA-N 0 0 198.222 0.851 20 30 ACEDRN C=CCn1cc2c(n1)CC[C@@H](O)C2 883007490 631012289 /nfs/dbraw/zinc/01/22/89/631012289.db2.gz XQFAIACURALOCL-SECBINFHSA-N 0 0 178.235 0.919 20 30 ACEDRN C#CCCn1cc2c(n1)CC[C@H](O)C2 883007006 631012470 /nfs/dbraw/zinc/01/24/70/631012470.db2.gz JCDGNYBUHRJBBL-JTQLQIEISA-N 0 0 190.246 0.756 20 30 ACEDRN C=CCCON=C(N)CO 883011181 631012481 /nfs/dbraw/zinc/01/24/81/631012481.db2.gz MMKREEPKEIFPFB-UHFFFAOYSA-N 0 0 144.174 0.053 20 30 ACEDRN C#CCN(C)C(=O)c1cc(C)on1 130718089 631012728 /nfs/dbraw/zinc/01/27/28/631012728.db2.gz IITDIYINXMCLTQ-UHFFFAOYSA-N 0 0 178.191 0.688 20 30 ACEDRN CC(C)(C#N)CCON=C(N)CO 883011608 631012755 /nfs/dbraw/zinc/01/27/55/631012755.db2.gz BJIGPVCUXSMJHZ-UHFFFAOYSA-N 0 0 185.227 0.417 20 30 ACEDRN C=C(C)CON=C(N)CO 883012090 631012823 /nfs/dbraw/zinc/01/28/23/631012823.db2.gz SQRBWGIRPLIZLZ-UHFFFAOYSA-N 0 0 144.174 0.053 20 30 ACEDRN C=C(CC)CON=C(N)CO 883012167 631012894 /nfs/dbraw/zinc/01/28/94/631012894.db2.gz WOANYLYIUSXWPH-UHFFFAOYSA-N 0 0 158.201 0.443 20 30 ACEDRN C#CCCn1cc2c(n1)CC[C@@H](O)C2 883007007 631012956 /nfs/dbraw/zinc/01/29/56/631012956.db2.gz JCDGNYBUHRJBBL-SNVBAGLBSA-N 0 0 190.246 0.756 20 30 ACEDRN CC(C)(C#N)CCCON=C(N)CO 883012135 631012964 /nfs/dbraw/zinc/01/29/64/631012964.db2.gz VKKXYLSABRWCCW-UHFFFAOYSA-N 0 0 199.254 0.807 20 30 ACEDRN C=CCn1cc2c(n1)CC[C@H](O)C2 883007491 631012985 /nfs/dbraw/zinc/01/29/85/631012985.db2.gz XQFAIACURALOCL-VIFPVBQESA-N 0 0 178.235 0.919 20 30 ACEDRN C=CCCCCON=C(N)CO 883012459 631013044 /nfs/dbraw/zinc/01/30/44/631013044.db2.gz HDDXXCKVBIBGPO-UHFFFAOYSA-N 0 0 172.228 0.833 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1C[C@H]2C[C@H]2C1 889335818 631013740 /nfs/dbraw/zinc/01/37/40/631013740.db2.gz QKSFTLHYZKILJK-HLTSFMKQSA-N 0 0 178.235 0.669 20 30 ACEDRN C#C[C@H](C)NC(=O)N1C[C@H]2C[C@H]2C1 889335819 631013806 /nfs/dbraw/zinc/01/38/06/631013806.db2.gz QKSFTLHYZKILJK-XHNCKOQMSA-N 0 0 178.235 0.669 20 30 ACEDRN C#CCSCC(=O)N(C)[C@@H](C)C#C 890268532 631014591 /nfs/dbraw/zinc/01/45/91/631014591.db2.gz NYEYYAAWCKREJG-VIFPVBQESA-N 0 0 195.287 0.833 20 30 ACEDRN C#CCSCC(=O)N(C)[C@H](C)C#C 890268531 631015373 /nfs/dbraw/zinc/01/53/73/631015373.db2.gz NYEYYAAWCKREJG-SECBINFHSA-N 0 0 195.287 0.833 20 30 ACEDRN C(#CCn1ccnc1)Cn1ccnc1 221341658 631017975 /nfs/dbraw/zinc/01/79/75/631017975.db2.gz PMHNTZKXJCHPGR-UHFFFAOYSA-N 0 0 186.218 0.783 20 30 ACEDRN C[C@@H]1CC(NC(=O)CC#N)=NO1 221489923 631020819 /nfs/dbraw/zinc/02/08/19/631020819.db2.gz NKODJGCLSNJZMH-RXMQYKEDSA-N 0 0 167.168 0.139 20 30 ACEDRN C=C[C@@H](O)C(=O)N[C@@]12CCC[C@@H]1C2 887033056 631021474 /nfs/dbraw/zinc/02/14/74/631021474.db2.gz NBTKGWCQPSSZHZ-NQMVMOMDSA-N 0 0 181.235 0.592 20 30 ACEDRN C[C@H]1CC(NC(=O)CC#N)=NO1 221489974 631021731 /nfs/dbraw/zinc/02/17/31/631021731.db2.gz NKODJGCLSNJZMH-YFKPBYRVSA-N 0 0 167.168 0.139 20 30 ACEDRN CON=CC(=O)N[C@@]12CCC[C@@H]1C2 887033840 631021964 /nfs/dbraw/zinc/02/19/64/631021964.db2.gz RIXCOAJWIHGWMQ-VXNVDRBHSA-N 0 0 182.223 0.677 20 30 ACEDRN CNC(=O)c1cccc(C(=O)NO)c1 96906302 631022127 /nfs/dbraw/zinc/02/21/27/631022127.db2.gz OTVCGIWBAYNHOW-UHFFFAOYSA-N 0 0 194.190 0.165 20 30 ACEDRN C#C[C@H](NC(=O)c1ccn[nH]1)C(C)C 300867679 631024076 /nfs/dbraw/zinc/02/40/76/631024076.db2.gz HFENGHGNIXAULN-QMMMGPOBSA-N 0 0 191.234 0.797 20 30 ACEDRN C#C[C@H](NC(=O)CC#N)C(C)C 300862353 631024175 /nfs/dbraw/zinc/02/41/75/631024175.db2.gz NVJPMEODDFPPJC-QMMMGPOBSA-N 0 0 164.208 0.674 20 30 ACEDRN C#CCN(CC#N)C(=O)COCC 300904777 631024776 /nfs/dbraw/zinc/02/47/76/631024776.db2.gz WUSSQDDEQHIMPQ-UHFFFAOYSA-N 0 0 180.207 0.008 20 30 ACEDRN C#C[C@H](NS(=O)(=O)CC)C(C)C 301013182 631024793 /nfs/dbraw/zinc/02/47/93/631024793.db2.gz ZCWMFOIPNWYXNJ-QMMMGPOBSA-N 0 0 189.280 0.584 20 30 ACEDRN C#C[C@@H](NC(=O)N(C)C)C(C)C 300999984 631024825 /nfs/dbraw/zinc/02/48/25/631024825.db2.gz WYQANACQCYXVJC-MRVPVSSYSA-N 0 0 168.240 0.915 20 30 ACEDRN C[C@@H](C#N)OC(=O)COC(F)(F)F 923707449 631029093 /nfs/dbraw/zinc/02/90/93/631029093.db2.gz PDXDBCSITZUPSN-BYPYZUCNSA-N 0 0 197.112 0.978 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@H]1CCOC1 300919055 631025304 /nfs/dbraw/zinc/02/53/04/631025304.db2.gz ZEIGBLMKKPDWSM-VIFPVBQESA-N 0 0 192.218 0.008 20 30 ACEDRN C#CCN(CC#N)C(=O)COCCC 300849213 631025469 /nfs/dbraw/zinc/02/54/69/631025469.db2.gz LKYIWUSTTBGQJH-UHFFFAOYSA-N 0 0 194.234 0.398 20 30 ACEDRN C#C[C@@H](NC(=O)CC#N)C(C)C 300862352 631025712 /nfs/dbraw/zinc/02/57/12/631025712.db2.gz NVJPMEODDFPPJC-MRVPVSSYSA-N 0 0 164.208 0.674 20 30 ACEDRN C#C[C@@H](NS(=O)(=O)CC)C(C)C 301013180 631025777 /nfs/dbraw/zinc/02/57/77/631025777.db2.gz ZCWMFOIPNWYXNJ-MRVPVSSYSA-N 0 0 189.280 0.584 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H]1CCOC1 300919047 631026201 /nfs/dbraw/zinc/02/62/01/631026201.db2.gz ZEIGBLMKKPDWSM-SECBINFHSA-N 0 0 192.218 0.008 20 30 ACEDRN C=C(Cl)CN(C)CCOCCO 301047620 631027085 /nfs/dbraw/zinc/02/70/85/631027085.db2.gz PRBGOFFSHGFRBQ-UHFFFAOYSA-N 0 0 193.674 0.680 20 30 ACEDRN C#C[C@H](CC)N[C@@H](C=C)C(=O)OC 301047310 631027250 /nfs/dbraw/zinc/02/72/50/631027250.db2.gz PJSKQQIYZBZHSZ-BDAKNGLRSA-N 0 0 181.235 0.715 20 30 ACEDRN C#C[C@H](CC)N[C@H](C=C)C(=O)OC 301047318 631027381 /nfs/dbraw/zinc/02/73/81/631027381.db2.gz PJSKQQIYZBZHSZ-RKDXNWHRSA-N 0 0 181.235 0.715 20 30 ACEDRN C#C[C@]1(O)CCC[C@@H]1OC 223469626 631027654 /nfs/dbraw/zinc/02/76/54/631027654.db2.gz RIYZGTUGVQOLQT-YUMQZZPRSA-N 0 0 140.182 0.550 20 30 ACEDRN C#CCSCC(=O)N1CCOCC1 887595215 631027733 /nfs/dbraw/zinc/02/77/33/631027733.db2.gz QHZMHBIHFBWYLR-UHFFFAOYSA-N 0 0 199.275 0.212 20 30 ACEDRN C=C1CCC(C(=O)NCC(N)=O)CC1 887928719 631028339 /nfs/dbraw/zinc/02/83/39/631028339.db2.gz RFUGKOVBHQSESA-UHFFFAOYSA-N 0 0 196.250 0.334 20 30 ACEDRN C[C@H](C#N)OC(=O)COC(F)(F)F 923707450 631029245 /nfs/dbraw/zinc/02/92/45/631029245.db2.gz PDXDBCSITZUPSN-SCSAIBSYSA-N 0 0 197.112 0.978 20 30 ACEDRN Cc1cc(CCC(=O)OCC#N)no1 923884524 631030197 /nfs/dbraw/zinc/03/01/97/631030197.db2.gz OOTKEMGOZFKRFL-UHFFFAOYSA-N 0 0 194.190 0.982 20 30 ACEDRN N#CCOC(=O)COC(F)(F)F 923707829 631031190 /nfs/dbraw/zinc/03/11/90/631031190.db2.gz JTLUFVOLKJHHMH-UHFFFAOYSA-N 0 0 183.085 0.590 20 30 ACEDRN C#CCOC(=O)COC(F)(F)F 923710340 631031239 /nfs/dbraw/zinc/03/12/39/631031239.db2.gz JZJRDGOVSDUHSJ-UHFFFAOYSA-N 0 0 182.097 0.699 20 30 ACEDRN CC#CC(=O)N[C@H](C(N)=O)[C@@H](C)CC 925089502 631039497 /nfs/dbraw/zinc/03/94/97/631039497.db2.gz PRPJBWKVXZJOHU-CBAPKCEASA-N 0 0 196.250 0.026 20 30 ACEDRN C#CCN1C(=O)[C@H](C)N(C2CC2)C1=O 925275012 631039859 /nfs/dbraw/zinc/03/98/59/631039859.db2.gz PENXSZBBOFJFJU-ZETCQYMHSA-N 0 0 192.218 0.435 20 30 ACEDRN C#CCN1C(=O)N(CC)C(C)(C)C1=O 925276108 631040507 /nfs/dbraw/zinc/04/05/07/631040507.db2.gz XHMJVOLRKPRSCT-UHFFFAOYSA-N 0 0 194.234 0.682 20 30 ACEDRN C#CCN1C(=O)N[C@H](CC=CC)C1=O 925273115 631040546 /nfs/dbraw/zinc/04/05/46/631040546.db2.gz DDDDKIKPOWZYGI-RYEJSQLPSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCN1C(=O)N[C@@H](CCC=C)C1=O 925275741 631040887 /nfs/dbraw/zinc/04/08/87/631040887.db2.gz UKZXYSHWXIRYKY-QMMMGPOBSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCN1C(=O)N[C@@H](CC=CC)C1=O 925273110 631041248 /nfs/dbraw/zinc/04/12/48/631041248.db2.gz DDDDKIKPOWZYGI-NHLYECAPSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCN1C(=O)N[C@@H](CC=CC)C1=O 925273117 631041848 /nfs/dbraw/zinc/04/18/48/631041848.db2.gz DDDDKIKPOWZYGI-WGAJWPLOSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCN1C(=O)N[C@H](CC=CC)C1=O 925273113 631041920 /nfs/dbraw/zinc/04/19/20/631041920.db2.gz DDDDKIKPOWZYGI-QIUOEGRZSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCN1C(=O)N[C@H](CCC=C)C1=O 925275740 631042182 /nfs/dbraw/zinc/04/21/82/631042182.db2.gz UKZXYSHWXIRYKY-MRVPVSSYSA-N 0 0 192.218 0.506 20 30 ACEDRN C#CCN1C(=O)CN(C2CCC2)C1=O 925275009 631042235 /nfs/dbraw/zinc/04/22/35/631042235.db2.gz PDXRWROZBXCHTD-UHFFFAOYSA-N 0 0 192.218 0.436 20 30 ACEDRN C#CCN1C(=O)CN(CCC)C1=O 925274160 631042326 /nfs/dbraw/zinc/04/23/26/631042326.db2.gz JVUKEKFWDNMCEJ-UHFFFAOYSA-N 0 0 180.207 0.294 20 30 ACEDRN C#CCN1C(=O)[C@@H](C)N(C2CC2)C1=O 925275010 631042343 /nfs/dbraw/zinc/04/23/43/631042343.db2.gz PENXSZBBOFJFJU-SSDOTTSWSA-N 0 0 192.218 0.435 20 30 ACEDRN C=C[C@H](O)C(=O)N(C)CCCF 925548329 631043733 /nfs/dbraw/zinc/04/37/33/631043733.db2.gz SAAVSZADWCDZQI-ZETCQYMHSA-N 0 0 175.203 0.351 20 30 ACEDRN C=C[C@@H](O)C(=O)N(C)CCCF 925548326 631044471 /nfs/dbraw/zinc/04/44/71/631044471.db2.gz SAAVSZADWCDZQI-SSDOTTSWSA-N 0 0 175.203 0.351 20 30 ACEDRN CC#CC(=O)N(C)CCCF 925539194 631045460 /nfs/dbraw/zinc/04/54/60/631045460.db2.gz HJWPKZVEWSFVET-UHFFFAOYSA-N 0 0 157.188 0.828 20 30 ACEDRN CCC(=O)C(=O)N=[S@](C)(=O)CC 925818244 631052080 /nfs/dbraw/zinc/05/20/80/631052080.db2.gz BKJHYISYECWTIR-PWCHPLFNSA-N 0 0 191.252 0.178 20 30 ACEDRN CCC(=O)C(=O)N=[S@](C)(=O)CC 925818247 631053161 /nfs/dbraw/zinc/05/31/61/631053161.db2.gz BKJHYISYECWTIR-SREIQFSDSA-N 0 0 191.252 0.178 20 30 ACEDRN CCC(=O)C(=O)N=[S@@](C)(=O)CC 925818242 631053993 /nfs/dbraw/zinc/05/39/93/631053993.db2.gz BKJHYISYECWTIR-INWYIAFRSA-N 0 0 191.252 0.178 20 30 ACEDRN CC[S@@](C)(=O)=NC(=O)C=NOC 925824447 631054103 /nfs/dbraw/zinc/05/41/03/631054103.db2.gz TZKZAZUXFPEDGL-GFCCVEGCSA-N 0 0 192.240 0.263 20 30 ACEDRN CCC(=O)C(=O)N=[S@@](C)(=O)CC 925818245 631054163 /nfs/dbraw/zinc/05/41/63/631054163.db2.gz BKJHYISYECWTIR-QTTZVWFDSA-N 0 0 191.252 0.178 20 30 ACEDRN CC[S@](C)(=O)=NC(=O)C=NOC 925824449 631054767 /nfs/dbraw/zinc/05/47/67/631054767.db2.gz TZKZAZUXFPEDGL-LBPRGKRZSA-N 0 0 192.240 0.263 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1COC[C@H]1C 926010163 631058428 /nfs/dbraw/zinc/05/84/28/631058428.db2.gz BXQRTUCLLRXNFV-BDAKNGLRSA-N 0 0 198.266 0.849 20 30 ACEDRN C=C(C)CNC(=O)N[C@@H]1COC[C@H]1C 926012180 631058531 /nfs/dbraw/zinc/05/85/31/631058531.db2.gz NHOJCAVAPFYKGW-RKDXNWHRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C(C)CNC(=O)N[C@@H]1COC[C@@H]1C 926012177 631058670 /nfs/dbraw/zinc/05/86/70/631058670.db2.gz NHOJCAVAPFYKGW-DTWKUNHWSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H]1COC[C@@H]1C 926008738 631058676 /nfs/dbraw/zinc/05/86/76/631058676.db2.gz BSQCMCUGSSDTFT-CIUDSAMLSA-N 0 0 198.266 0.895 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1COC[C@H]1C 926015457 631058758 /nfs/dbraw/zinc/05/87/58/631058758.db2.gz RFBAWXXRIRWIAP-BDAKNGLRSA-N 0 0 196.250 0.296 20 30 ACEDRN C#CCCNC(=O)N[C@@H]1COC[C@@H]1C 926000926 631059032 /nfs/dbraw/zinc/05/90/32/631059032.db2.gz CQNFGNYUINEWIS-DTWKUNHWSA-N 0 0 196.250 0.344 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1COC[C@@H]1C 926010164 631059139 /nfs/dbraw/zinc/05/91/39/631059139.db2.gz BXQRTUCLLRXNFV-DTWKUNHWSA-N 0 0 198.266 0.849 20 30 ACEDRN CC(C)[S@](C)(=O)=NC(=O)CC#N 926053567 631059352 /nfs/dbraw/zinc/05/93/52/631059352.db2.gz DFIKXUCRJSTXRW-LBPRGKRZSA-N 0 0 188.252 0.933 20 30 ACEDRN C#CCCNC(=O)N[C@@H]1COC[C@H]1C 926000928 631059428 /nfs/dbraw/zinc/05/94/28/631059428.db2.gz CQNFGNYUINEWIS-RKDXNWHRSA-N 0 0 196.250 0.344 20 30 ACEDRN C#CCN(C)C(=O)N[C@H]1COC[C@@H]1C 926015459 631059539 /nfs/dbraw/zinc/05/95/39/631059539.db2.gz RFBAWXXRIRWIAP-IUCAKERBSA-N 0 0 196.250 0.296 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H]1COC[C@@H]1C 926008741 631059637 /nfs/dbraw/zinc/05/96/37/631059637.db2.gz BSQCMCUGSSDTFT-XHNCKOQMSA-N 0 0 198.266 0.895 20 30 ACEDRN C=C(C)CNC(=O)N[C@H]1COC[C@@H]1C 926012179 631059642 /nfs/dbraw/zinc/05/96/42/631059642.db2.gz NHOJCAVAPFYKGW-IUCAKERBSA-N 0 0 198.266 0.897 20 30 ACEDRN C#CCCNC(=O)N[C@H]1COC[C@H]1C 926000925 631059778 /nfs/dbraw/zinc/05/97/78/631059778.db2.gz CQNFGNYUINEWIS-BDAKNGLRSA-N 0 0 196.250 0.344 20 30 ACEDRN C=CCN(C)C(=O)N[C@H]1COC[C@@H]1C 926010165 631060045 /nfs/dbraw/zinc/06/00/45/631060045.db2.gz BXQRTUCLLRXNFV-IUCAKERBSA-N 0 0 198.266 0.849 20 30 ACEDRN C#CCCNC(=O)N[C@H]1COC[C@@H]1C 926000927 631060113 /nfs/dbraw/zinc/06/01/13/631060113.db2.gz CQNFGNYUINEWIS-IUCAKERBSA-N 0 0 196.250 0.344 20 30 ACEDRN C=C(C)CNC(=O)N[C@H]1COC[C@H]1C 926012176 631060504 /nfs/dbraw/zinc/06/05/04/631060504.db2.gz NHOJCAVAPFYKGW-BDAKNGLRSA-N 0 0 198.266 0.897 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@@H]1COC[C@H]1C 926008739 631060514 /nfs/dbraw/zinc/06/05/14/631060514.db2.gz BSQCMCUGSSDTFT-HRDYMLBCSA-N 0 0 198.266 0.895 20 30 ACEDRN C=CCN(C)C(=O)N[C@@H]1COC[C@H]1C 926010166 631060826 /nfs/dbraw/zinc/06/08/26/631060826.db2.gz BXQRTUCLLRXNFV-RKDXNWHRSA-N 0 0 198.266 0.849 20 30 ACEDRN C[C@H](NCCCC#N)c1cnn(C)n1 926132960 631060838 /nfs/dbraw/zinc/06/08/38/631060838.db2.gz PUIDQVSRNRBNDC-QMMMGPOBSA-N 0 0 193.254 0.769 20 30 ACEDRN C[C@@H](NCCCC#N)c1cnn(C)n1 926132958 631060981 /nfs/dbraw/zinc/06/09/81/631060981.db2.gz PUIDQVSRNRBNDC-MRVPVSSYSA-N 0 0 193.254 0.769 20 30 ACEDRN C=C[C@H](C)NC(=O)N[C@H]1COC[C@H]1C 926008740 631061028 /nfs/dbraw/zinc/06/10/28/631061028.db2.gz BSQCMCUGSSDTFT-VGMNWLOBSA-N 0 0 198.266 0.895 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1COC[C@H]1C 926015460 631061130 /nfs/dbraw/zinc/06/11/30/631061130.db2.gz RFBAWXXRIRWIAP-RKDXNWHRSA-N 0 0 196.250 0.296 20 30 ACEDRN C#CCN(C)C(=O)N[C@@H]1COC[C@@H]1C 926015458 631061227 /nfs/dbraw/zinc/06/12/27/631061227.db2.gz RFBAWXXRIRWIAP-DTWKUNHWSA-N 0 0 196.250 0.296 20 30 ACEDRN CC(C)[S@@](C)(=O)=NC(=O)CC#N 926053566 631061363 /nfs/dbraw/zinc/06/13/63/631061363.db2.gz DFIKXUCRJSTXRW-GFCCVEGCSA-N 0 0 188.252 0.933 20 30 ACEDRN N#CCC(=O)N1CC2(CC2)C1 926455612 631062326 /nfs/dbraw/zinc/06/23/26/631062326.db2.gz AMGCQJIJKRNLKZ-UHFFFAOYSA-N 0 0 150.181 0.522 20 30 ACEDRN C=C[C@](C)(O)CC(=O)N1CC2(CC2)C1 926465096 631062546 /nfs/dbraw/zinc/06/25/46/631062546.db2.gz ZQGYYMVTQDNCMW-JTQLQIEISA-N 0 0 195.262 0.936 20 30 ACEDRN C#CCOCCC(=O)N1CC2(CC2)C1 926460486 631063231 /nfs/dbraw/zinc/06/32/31/631063231.db2.gz SVTWWOZWHVLTAZ-UHFFFAOYSA-N 0 0 193.246 0.649 20 30 ACEDRN C=CCOCC(=O)N1CC2(CC2)C1 926461624 631063480 /nfs/dbraw/zinc/06/34/80/631063480.db2.gz PQGLLZLMBATXQE-UHFFFAOYSA-N 0 0 181.235 0.811 20 30 ACEDRN C#CCO[C@H](C)C(=O)N1CC2(CC2)C1 926465379 631063773 /nfs/dbraw/zinc/06/37/73/631063773.db2.gz SIECFTGTVZJUJI-SECBINFHSA-N 0 0 193.246 0.647 20 30 ACEDRN C#CCO[C@@H](C)C(=O)N1CC2(CC2)C1 926465380 631063975 /nfs/dbraw/zinc/06/39/75/631063975.db2.gz SIECFTGTVZJUJI-VIFPVBQESA-N 0 0 193.246 0.647 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)N1CC2(CC2)C1 926465097 631064315 /nfs/dbraw/zinc/06/43/15/631064315.db2.gz ZQGYYMVTQDNCMW-SNVBAGLBSA-N 0 0 195.262 0.936 20 30 ACEDRN C=C(Cl)CS(C)(=O)=O 34478850 631067709 /nfs/dbraw/zinc/06/77/09/631067709.db2.gz VRLBQKIEXVQHPI-UHFFFAOYSA-N 0 0 154.618 0.784 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1cnn(C)n1 926728056 631067747 /nfs/dbraw/zinc/06/77/47/631067747.db2.gz QWGIVYZUGGDOGB-JGVFFNPUSA-N 0 0 196.254 0.013 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1cnn(C)n1 926728055 631068309 /nfs/dbraw/zinc/06/83/09/631068309.db2.gz QWGIVYZUGGDOGB-HTQZYQBOSA-N 0 0 196.254 0.013 20 30 ACEDRN C=C[C@H](CO)N[C@@H](C)c1nonc1C 926727867 631069207 /nfs/dbraw/zinc/06/92/07/631069207.db2.gz ORRCHCLQOHYUSW-POYBYMJQSA-N 0 0 197.238 0.576 20 30 ACEDRN C=C[C@H](CO)N[C@H](C)c1nonc1C 926727864 631069872 /nfs/dbraw/zinc/06/98/72/631069872.db2.gz ORRCHCLQOHYUSW-HTRCEHHLSA-N 0 0 197.238 0.576 20 30 ACEDRN CC(C)C#CC(=O)NC[C@H]1CCN1C 928555213 631073500 /nfs/dbraw/zinc/07/35/00/631073500.db2.gz NLQRKZUJJYARLD-SNVBAGLBSA-N 0 0 194.278 0.466 20 30 ACEDRN N#CC1(CN2C(=O)CNC2=O)CCC1 927681079 631074452 /nfs/dbraw/zinc/07/44/52/631074452.db2.gz DNWJOZVQSNWYNR-UHFFFAOYSA-N 0 0 193.206 0.232 20 30 ACEDRN CC(C)C#CC(=O)NC[C@@H]1CCN1C 928555211 631076083 /nfs/dbraw/zinc/07/60/83/631076083.db2.gz NLQRKZUJJYARLD-JTQLQIEISA-N 0 0 194.278 0.466 20 30 ACEDRN CON=CC(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C 928040868 631076530 /nfs/dbraw/zinc/07/65/30/631076530.db2.gz RPFZVRLXBHOWTC-LURQLKTLSA-N 0 0 196.250 0.779 20 30 ACEDRN C#CC(=O)N[C@@H]1C[C@H]1[C@@H]1C[C@H]1C 928046092 631076573 /nfs/dbraw/zinc/07/65/73/631076573.db2.gz WMQDKTRYTDHXEI-LURQLKTLSA-N 0 0 163.220 0.780 20 30 ACEDRN CC#CC(=O)N[C@H]1COC[C@@H]1C 928911815 631076961 /nfs/dbraw/zinc/07/69/61/631076961.db2.gz TVWYWVKUGKGYKV-YUMQZZPRSA-N 0 0 167.208 0.161 20 30 ACEDRN C=CCOCC(=O)N[C@H]1COC[C@H]1C 928900626 631077199 /nfs/dbraw/zinc/07/71/99/631077199.db2.gz DNUWWQMLNJHGLE-BDAKNGLRSA-N 0 0 199.250 0.340 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1COC[C@@H]1C 928919591 631077291 /nfs/dbraw/zinc/07/72/91/631077291.db2.gz PFENXEMAZIONBC-UWVGGRQHSA-N 0 0 195.262 0.797 20 30 ACEDRN CC#CC(=O)N[C@H]1COC[C@H]1C 928911812 631077359 /nfs/dbraw/zinc/07/73/59/631077359.db2.gz TVWYWVKUGKGYKV-SFYZADRCSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCCCCC(=O)N1CCOCN1 928952093 631077421 /nfs/dbraw/zinc/07/74/21/631077421.db2.gz GILVQKMFEYFUFH-UHFFFAOYSA-N 0 0 196.250 0.501 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CCOCN1 928948082 631077712 /nfs/dbraw/zinc/07/77/12/631077712.db2.gz CJPFJTQWTJHQTQ-UHFFFAOYSA-N 0 0 196.250 0.357 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H]1COC[C@@H]1C 928919592 631077811 /nfs/dbraw/zinc/07/78/11/631077811.db2.gz PFENXEMAZIONBC-VHSXEESVSA-N 0 0 195.262 0.797 20 30 ACEDRN C=CCOCC(=O)N[C@H]1COC[C@@H]1C 928900628 631077819 /nfs/dbraw/zinc/07/78/19/631077819.db2.gz DNUWWQMLNJHGLE-IUCAKERBSA-N 0 0 199.250 0.340 20 30 ACEDRN C[C@@H]1COC[C@@H]1NC(=O)CCCC#N 928916950 631077981 /nfs/dbraw/zinc/07/79/81/631077981.db2.gz XQYONJZRLLNJOK-BDAKNGLRSA-N 0 0 196.250 0.831 20 30 ACEDRN C=C(C)C(C)(C)C(=O)N1CCOCN1 928947528 631078245 /nfs/dbraw/zinc/07/82/45/631078245.db2.gz VJNGGZSXZNOHDJ-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN C=CC(C)(C)CC(=O)N1CCOCN1 928941760 631078256 /nfs/dbraw/zinc/07/82/56/631078256.db2.gz ZFZWIBHXZLEACZ-UHFFFAOYSA-N 0 0 198.266 0.910 20 30 ACEDRN CC(C)C#CC(=O)N[C@@H]1COC[C@H]1C 928919590 631078300 /nfs/dbraw/zinc/07/83/00/631078300.db2.gz PFENXEMAZIONBC-NXEZZACHSA-N 0 0 195.262 0.797 20 30 ACEDRN C[C@@H]1COC[C@H]1NC(=O)CCCC#N 928916958 631078351 /nfs/dbraw/zinc/07/83/51/631078351.db2.gz XQYONJZRLLNJOK-RKDXNWHRSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1COC[C@H]1NC(=O)CCCC#N 928916952 631078362 /nfs/dbraw/zinc/07/83/62/631078362.db2.gz XQYONJZRLLNJOK-DTWKUNHWSA-N 0 0 196.250 0.831 20 30 ACEDRN C[C@H]1COC[C@@H]1NC(=O)CCCC#N 928916955 631078425 /nfs/dbraw/zinc/07/84/25/631078425.db2.gz XQYONJZRLLNJOK-IUCAKERBSA-N 0 0 196.250 0.831 20 30 ACEDRN CC#CC(=O)N[C@@H]1COC[C@@H]1C 928911807 631078431 /nfs/dbraw/zinc/07/84/31/631078431.db2.gz TVWYWVKUGKGYKV-JGVFFNPUSA-N 0 0 167.208 0.161 20 30 ACEDRN C=CCOCC(=O)N[C@@H]1COC[C@@H]1C 928900627 631078440 /nfs/dbraw/zinc/07/84/40/631078440.db2.gz DNUWWQMLNJHGLE-DTWKUNHWSA-N 0 0 199.250 0.340 20 30 ACEDRN C=CCCCC(=O)N1CCOCN1 928950106 631078511 /nfs/dbraw/zinc/07/85/11/631078511.db2.gz OKYMYTPCADZDDR-UHFFFAOYSA-N 0 0 184.239 0.664 20 30 ACEDRN C#CCN(C(=O)CC1COC1)C(C)C 928624523 631078643 /nfs/dbraw/zinc/07/86/43/631078643.db2.gz ZUUWVUHQDZGQRM-UHFFFAOYSA-N 0 0 195.262 0.893 20 30 ACEDRN C=CCOCC(=O)N[C@@H]1COC[C@H]1C 928900629 631078733 /nfs/dbraw/zinc/07/87/33/631078733.db2.gz DNUWWQMLNJHGLE-RKDXNWHRSA-N 0 0 199.250 0.340 20 30 ACEDRN CC(C)C#CC(=O)N[C@H]1COC[C@H]1C 928919593 631078757 /nfs/dbraw/zinc/07/87/57/631078757.db2.gz PFENXEMAZIONBC-ZJUUUORDSA-N 0 0 195.262 0.797 20 30 ACEDRN C#CCCCC(=O)N1CCOCN1 928949969 631078784 /nfs/dbraw/zinc/07/87/84/631078784.db2.gz QDBZLZNFHYPBPR-UHFFFAOYSA-N 0 0 182.223 0.111 20 30 ACEDRN C#CCN(C(=O)[C@H]1C[C@@H](O)C1)C(C)C 928623932 631078893 /nfs/dbraw/zinc/07/88/93/631078893.db2.gz SLSJDAUAJDGUFU-AOOOYVTPSA-N 0 0 195.262 0.628 20 30 ACEDRN N#CC1(C(=O)N2CCOCN2)CCC1 928951965 631078942 /nfs/dbraw/zinc/07/89/42/631078942.db2.gz YNBVHMZHCCXLOD-UHFFFAOYSA-N 0 0 195.222 0.001 20 30 ACEDRN CC#CC(=O)N[C@@H]1COC[C@H]1C 928911804 631079035 /nfs/dbraw/zinc/07/90/35/631079035.db2.gz TVWYWVKUGKGYKV-HTQZYQBOSA-N 0 0 167.208 0.161 20 30 ACEDRN CC#CC(=O)N1CCn2cccc2C1 928962007 631080349 /nfs/dbraw/zinc/08/03/49/631080349.db2.gz QQGXAYMSHFMZJC-UHFFFAOYSA-N 0 0 188.230 0.854 20 30 ACEDRN C#CC(=O)N1CCn2cccc2C1 928965370 631080562 /nfs/dbraw/zinc/08/05/62/631080562.db2.gz YVWXQFUCMZKISE-UHFFFAOYSA-N 0 0 174.203 0.464 20 30 ACEDRN N#CCC(=O)N1CCn2cccc2C1 928961628 631080981 /nfs/dbraw/zinc/08/09/81/631080981.db2.gz WJTYLBNOVYPVBB-UHFFFAOYSA-N 0 0 189.218 0.744 20 30 ACEDRN C=C[C@H](CC)CC(=O)NCCO 929143112 631082611 /nfs/dbraw/zinc/08/26/11/631082611.db2.gz XNIBBIWVMQLSFQ-MRVPVSSYSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCNC(=O)C1(C(C)C)COC1 929168396 631082760 /nfs/dbraw/zinc/08/27/60/631082760.db2.gz JMZHBIXCDSTLJK-UHFFFAOYSA-N 0 0 183.251 0.961 20 30 ACEDRN C=CCNC(=O)[C@@H]1C[C@H]1C(=O)OCC 929168560 631082910 /nfs/dbraw/zinc/08/29/10/631082910.db2.gz LTAZTQTUWHQGMB-HTQZYQBOSA-N 0 0 197.234 0.488 20 30 ACEDRN C=CCNC(=O)COC(F)(F)F 929167817 631083172 /nfs/dbraw/zinc/08/31/72/631083172.db2.gz BJCOPUCBMDZXTJ-UHFFFAOYSA-N 0 0 183.129 0.825 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NCCO 929143113 631083475 /nfs/dbraw/zinc/08/34/75/631083475.db2.gz XNIBBIWVMQLSFQ-QMMMGPOBSA-N 0 0 171.240 0.697 20 30 ACEDRN C=CCNC(=O)c1cn(CC)nn1 929169491 631084238 /nfs/dbraw/zinc/08/42/38/631084238.db2.gz YEYPNKPKEYAJBX-UHFFFAOYSA-N 0 0 180.211 0.214 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NCC(=O)OC 929222548 631085891 /nfs/dbraw/zinc/08/58/91/631085891.db2.gz FKMSAIFURWWIFL-QMMMGPOBSA-N 0 0 199.250 0.878 20 30 ACEDRN C=C[C@H](CC)CC(=O)NCC(=O)OC 929222547 631086375 /nfs/dbraw/zinc/08/63/75/631086375.db2.gz FKMSAIFURWWIFL-MRVPVSSYSA-N 0 0 199.250 0.878 20 30 ACEDRN CCN(C[C@H](C)C#N)C[C@H](O)CC#N 929429793 631090777 /nfs/dbraw/zinc/09/07/77/631090777.db2.gz RBWLDDZFILOPLD-NXEZZACHSA-N 0 0 195.266 0.743 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NCC(=O)NC 929383743 631090877 /nfs/dbraw/zinc/09/08/77/631090877.db2.gz QELJPKWOBHPTJK-QMMMGPOBSA-N 0 0 198.266 0.451 20 30 ACEDRN C#CCNC(=O)C1(C(C)C)COC1 929381979 631091194 /nfs/dbraw/zinc/09/11/94/631091194.db2.gz CGVDDOYWZQASFD-UHFFFAOYSA-N 0 0 181.235 0.408 20 30 ACEDRN CCN(C[C@@H](C)C#N)C[C@H](O)CC#N 929429794 631091422 /nfs/dbraw/zinc/09/14/22/631091422.db2.gz RBWLDDZFILOPLD-VHSXEESVSA-N 0 0 195.266 0.743 20 30 ACEDRN C#CCNC(=O)CCc1cc(C)on1 929383778 631091488 /nfs/dbraw/zinc/09/14/88/631091488.db2.gz RZPIRDOLTSCKCX-UHFFFAOYSA-N 0 0 192.218 0.665 20 30 ACEDRN C=C1CN(C(=O)Nc2cnn(C)c2)C1 929374721 631092294 /nfs/dbraw/zinc/09/22/94/631092294.db2.gz NHRPDPAQJNRJHT-UHFFFAOYSA-N 0 0 192.222 0.824 20 30 ACEDRN C=C[C@H](CC)CC(=O)NCC(=O)NC 929383742 631092735 /nfs/dbraw/zinc/09/27/35/631092735.db2.gz QELJPKWOBHPTJK-MRVPVSSYSA-N 0 0 198.266 0.451 20 30 ACEDRN CCN(CC#N)C/C(C)=C\C(=O)OC 929464586 631093475 /nfs/dbraw/zinc/09/34/75/631093475.db2.gz QEOKVTZHZAJDAD-CLFYSBASSA-N 0 0 196.250 0.951 20 30 ACEDRN COC(=O)/C=C(/C)CN(C)CC#N 929492380 631093591 /nfs/dbraw/zinc/09/35/91/631093591.db2.gz OXMKJTMFFQBILS-VURMDHGXSA-N 0 0 182.223 0.561 20 30 ACEDRN C[C@@H](C#N)CN(C)C[C@H](O)CC#N 929470977 631093742 /nfs/dbraw/zinc/09/37/42/631093742.db2.gz BWNDRUSMJNKEEM-DTWKUNHWSA-N 0 0 181.239 0.352 20 30 ACEDRN CCN(CC#N)Cc1nncs1 929463917 631093813 /nfs/dbraw/zinc/09/38/13/631093813.db2.gz INTZBWXTJJRWKH-UHFFFAOYSA-N 0 0 182.252 0.884 20 30 ACEDRN COC(=O)/C=C(\C)CN(C)CC#N 929492379 631094637 /nfs/dbraw/zinc/09/46/37/631094637.db2.gz OXMKJTMFFQBILS-SOFGYWHQSA-N 0 0 182.223 0.561 20 30 ACEDRN CCN(CC#N)C/C(C)=C/C(=O)OC 929464587 631095253 /nfs/dbraw/zinc/09/52/53/631095253.db2.gz QEOKVTZHZAJDAD-VQHVLOKHSA-N 0 0 196.250 0.951 20 30 ACEDRN C[C@H](C#N)CN(C)C[C@H](O)CC#N 929470988 631095353 /nfs/dbraw/zinc/09/53/53/631095353.db2.gz BWNDRUSMJNKEEM-RKDXNWHRSA-N 0 0 181.239 0.352 20 30 ACEDRN C=C1CCN(CC[N+](=O)[O-])CC1 929605542 631096565 /nfs/dbraw/zinc/09/65/65/631096565.db2.gz ZCLUWVWQUKIXBK-UHFFFAOYSA-N 0 0 170.212 0.915 20 30 ACEDRN CN(CC(F)F)C[C@H](O)CC#N 929515785 631096968 /nfs/dbraw/zinc/09/69/68/631096968.db2.gz NUZOCYXPBNJYBS-ZCFIWIBFSA-N 0 0 178.182 0.458 20 30 ACEDRN C=C[C@@H](CC)CC(=O)N[C@@H](C)C(N)=O 929566406 631097415 /nfs/dbraw/zinc/09/74/15/631097415.db2.gz BMIJQWOGFLAZNO-YUMQZZPRSA-N 0 0 198.266 0.579 20 30 ACEDRN C=C[C@H](CC)CC(=O)N[C@@H](C)C(N)=O 929566404 631097572 /nfs/dbraw/zinc/09/75/72/631097572.db2.gz BMIJQWOGFLAZNO-JGVFFNPUSA-N 0 0 198.266 0.579 20 30 ACEDRN N#CC[C@@H](O)C[N@@H+](CCCO)C1CC1 929667595 631098545 /nfs/dbraw/zinc/09/85/45/631098545.db2.gz NLZIVYSOSVMCFJ-SNVBAGLBSA-N 0 0 198.266 0.108 20 30 ACEDRN C#CCN(CC#CC)CC[N+](=O)[O-] 929721105 631099262 /nfs/dbraw/zinc/09/92/62/631099262.db2.gz XQQNZMLEYJVIBI-UHFFFAOYSA-N 0 0 180.207 0.222 20 30 ACEDRN C#CCN(CC#CC)C[C@H](O)CC#N 929720893 631100165 /nfs/dbraw/zinc/10/01/65/631100165.db2.gz TXLUQJQSJBJHGU-LLVKDONJSA-N 0 0 190.246 0.219 20 30 ACEDRN CCN(CCC#N)C[C@H](O)CC#N 929774167 631101357 /nfs/dbraw/zinc/10/13/57/631101357.db2.gz JMOUGPNNQFOWML-SECBINFHSA-N 0 0 181.239 0.497 20 30 ACEDRN COC(=O)/C=C(/C)CN(C)CCC#N 929809666 631101488 /nfs/dbraw/zinc/10/14/88/631101488.db2.gz QXMXWXATDNYLQN-CLFYSBASSA-N 0 0 196.250 0.951 20 30 ACEDRN CN(CCC#N)CC[N+](=O)[O-] 929809401 631101739 /nfs/dbraw/zinc/10/17/39/631101739.db2.gz OUGVHYLRDDHOHR-UHFFFAOYSA-N 0 0 157.173 0.109 20 30 ACEDRN C#CCN(CC)Cc1cn(CC)nn1 929787704 631101930 /nfs/dbraw/zinc/10/19/30/631101930.db2.gz MNSIGWJRBZVYCL-UHFFFAOYSA-N 0 0 192.266 0.753 20 30 ACEDRN COC(=O)/C=C(\C)CN(C)CCC#N 929809667 631102498 /nfs/dbraw/zinc/10/24/98/631102498.db2.gz QXMXWXATDNYLQN-VQHVLOKHSA-N 0 0 196.250 0.951 20 30 ACEDRN C#CCN(CC)Cc1nncs1 929788169 631102641 /nfs/dbraw/zinc/10/26/41/631102641.db2.gz PXXQTRBIPPXZFM-UHFFFAOYSA-N 0 0 181.264 0.993 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NCC(N)=O 929842581 631103019 /nfs/dbraw/zinc/10/30/19/631103019.db2.gz BUFSEYTVIWVAGC-ZETCQYMHSA-N 0 0 184.239 0.190 20 30 ACEDRN C=C[C@H](CC)CC(=O)NCC(N)=O 929842579 631104327 /nfs/dbraw/zinc/10/43/27/631104327.db2.gz BUFSEYTVIWVAGC-SSDOTTSWSA-N 0 0 184.239 0.190 20 30 ACEDRN N#CC[C@@H](O)CN1CCOCC12CC2 930360791 631111195 /nfs/dbraw/zinc/11/11/95/631111195.db2.gz POXFFHNQILSZRB-SECBINFHSA-N 0 0 196.250 0.126 20 30 ACEDRN CC[C@@](C)(O)C(=O)N(C)C[C@H](C)C#N 930488686 631111205 /nfs/dbraw/zinc/11/12/05/631111205.db2.gz LXTCPZVGFZEHNQ-PSASIEDQSA-N 0 0 198.266 0.765 20 30 ACEDRN C=C1CN(C(=O)Nc2ccn(C)n2)C1 930075707 631106245 /nfs/dbraw/zinc/10/62/45/631106245.db2.gz XWEWPUOTHPFBML-UHFFFAOYSA-N 0 0 192.222 0.824 20 30 ACEDRN N#CC[C@@H](O)CN1CCC=C(F)C1 930172385 631106909 /nfs/dbraw/zinc/10/69/09/631106909.db2.gz CHGSPNSTMDKTTF-SECBINFHSA-N 0 0 184.214 0.820 20 30 ACEDRN N#C[C@]1(F)CCN(CC[N+](=O)[O-])C1 930253757 631108847 /nfs/dbraw/zinc/10/88/47/631108847.db2.gz ZKSYLDNSPRZHNZ-SSDOTTSWSA-N 0 0 187.174 0.201 20 30 ACEDRN N#CC[C@@H](O)CN1CC[C@](F)(C#N)C1 930252650 631108884 /nfs/dbraw/zinc/10/88/84/631108884.db2.gz AOZHIPRVTZOZKR-BDAKNGLRSA-N 0 0 197.213 0.199 20 30 ACEDRN CC[C@@H](CO)N1CC[C@@](F)(C#N)C1 930252863 631109316 /nfs/dbraw/zinc/10/93/16/631109316.db2.gz GCVQWYKPKCVJCY-DTWKUNHWSA-N 0 0 186.230 0.695 20 30 ACEDRN CC[C@@H](CO)N1CC[C@](F)(C#N)C1 930252864 631109545 /nfs/dbraw/zinc/10/95/45/631109545.db2.gz GCVQWYKPKCVJCY-IUCAKERBSA-N 0 0 186.230 0.695 20 30 ACEDRN N#CC[C@@H](O)CN1CC[C@@](F)(C#N)C1 930252651 631109927 /nfs/dbraw/zinc/10/99/27/631109927.db2.gz AOZHIPRVTZOZKR-RKDXNWHRSA-N 0 0 197.213 0.199 20 30 ACEDRN N#C[C@@]1(F)CCN(CC[N+](=O)[O-])C1 930253758 631110091 /nfs/dbraw/zinc/11/00/91/631110091.db2.gz ZKSYLDNSPRZHNZ-ZETCQYMHSA-N 0 0 187.174 0.201 20 30 ACEDRN CC[C@H](CO)N1CC[C@@](F)(C#N)C1 930252865 631110125 /nfs/dbraw/zinc/11/01/25/631110125.db2.gz GCVQWYKPKCVJCY-RKDXNWHRSA-N 0 0 186.230 0.695 20 30 ACEDRN CC[C@H](CO)N1CC[C@](F)(C#N)C1 930252862 631110398 /nfs/dbraw/zinc/11/03/98/631110398.db2.gz GCVQWYKPKCVJCY-BDAKNGLRSA-N 0 0 186.230 0.695 20 30 ACEDRN CC[C@@H](CO)N1CC(C)(C#N)C1 930299409 631110671 /nfs/dbraw/zinc/11/06/71/631110671.db2.gz DANBEGRAERNTEW-QMMMGPOBSA-N 0 0 168.240 0.603 20 30 ACEDRN CC1(C#N)CN(Cc2nncs2)C1 930301267 631110824 /nfs/dbraw/zinc/11/08/24/631110824.db2.gz UXYSPRDEBWHOFH-UHFFFAOYSA-N 0 0 194.263 0.884 20 30 ACEDRN CCN(CCC#N)C(=O)[C@](C)(O)CC 930464112 631111064 /nfs/dbraw/zinc/11/10/64/631111064.db2.gz IKTXUHYCXUVHTK-SNVBAGLBSA-N 0 0 198.266 0.910 20 30 ACEDRN CC[C@@](C)(O)C(=O)N(C)C[C@@H](C)C#N 930488688 631111271 /nfs/dbraw/zinc/11/12/71/631111271.db2.gz LXTCPZVGFZEHNQ-WCBMZHEXSA-N 0 0 198.266 0.765 20 30 ACEDRN CCC[C@H](O)C(=O)N(C)C[C@@H](C)C#N 930488041 631111425 /nfs/dbraw/zinc/11/14/25/631111425.db2.gz GQAJKIZDMRTLIE-IUCAKERBSA-N 0 0 198.266 0.765 20 30 ACEDRN CCN(CCC#N)C(=O)[C@@](C)(O)CC 930464111 631111571 /nfs/dbraw/zinc/11/15/71/631111571.db2.gz IKTXUHYCXUVHTK-JTQLQIEISA-N 0 0 198.266 0.910 20 30 ACEDRN C#CCN(CC#N)CCOC1CC1 930314058 631111657 /nfs/dbraw/zinc/11/16/57/631111657.db2.gz AAKCPPVWMXAUTB-UHFFFAOYSA-N 0 0 178.235 0.624 20 30 ACEDRN C#CCN(CC#N)Cc1nncs1 930316506 631111737 /nfs/dbraw/zinc/11/17/37/631111737.db2.gz XXQIPDLUKSDUNJ-UHFFFAOYSA-N 0 0 192.247 0.497 20 30 ACEDRN CC[C@](C)(O)C(=O)N(C)C[C@H](C)C#N 930488687 631111773 /nfs/dbraw/zinc/11/17/73/631111773.db2.gz LXTCPZVGFZEHNQ-SCZZXKLOSA-N 0 0 198.266 0.765 20 30 ACEDRN COCC(COC)N1CC(C)(C#N)C1 930299665 631111852 /nfs/dbraw/zinc/11/18/52/631111852.db2.gz IFGPUWJEHMYTDW-UHFFFAOYSA-N 0 0 198.266 0.493 20 30 ACEDRN CC1(C#N)CN(CC[N+](=O)[O-])C1 930300763 631112097 /nfs/dbraw/zinc/11/20/97/631112097.db2.gz QPGHQNKHWRVOII-UHFFFAOYSA-N 0 0 169.184 0.109 20 30 ACEDRN CC[C@H](CO)N1CC(C)(C#N)C1 930299406 631112246 /nfs/dbraw/zinc/11/22/46/631112246.db2.gz DANBEGRAERNTEW-MRVPVSSYSA-N 0 0 168.240 0.603 20 30 ACEDRN C#CCN(CC#N)Cc1ocnc1C 930316023 631112372 /nfs/dbraw/zinc/11/23/72/631112372.db2.gz VRBANUMYLLZART-UHFFFAOYSA-N 0 0 189.218 0.942 20 30 ACEDRN CCC[C@H](O)C(=O)N(C)C[C@H](C)C#N 930488040 631112488 /nfs/dbraw/zinc/11/24/88/631112488.db2.gz GQAJKIZDMRTLIE-BDAKNGLRSA-N 0 0 198.266 0.765 20 30 ACEDRN CCC[C@H](O)C(=O)N(CC)CCC#N 930464476 631112529 /nfs/dbraw/zinc/11/25/29/631112529.db2.gz RZOZBSMDYGAVIO-VIFPVBQESA-N 0 0 198.266 0.910 20 30 ACEDRN CC1(C#N)CN(C[C@H](O)CC#N)C1 930300752 631112589 /nfs/dbraw/zinc/11/25/89/631112589.db2.gz QIYJIFLOOLGBBV-MRVPVSSYSA-N 0 0 179.223 0.106 20 30 ACEDRN CC[C@](C)(O)C(=O)N(C)C[C@@H](C)C#N 930488689 631112595 /nfs/dbraw/zinc/11/25/95/631112595.db2.gz LXTCPZVGFZEHNQ-WPRPVWTQSA-N 0 0 198.266 0.765 20 30 ACEDRN CC[C@@H](CC#N)NC[C@H](O)CC#N 930694978 631113083 /nfs/dbraw/zinc/11/30/83/631113083.db2.gz YXABVSULLXLUPA-DTWKUNHWSA-N 0 0 181.239 0.543 20 30 ACEDRN CC[C@H](CC#N)NCC[N+](=O)[O-] 930693939 631113398 /nfs/dbraw/zinc/11/33/98/631113398.db2.gz WFCRIWZQRRDOCW-SSDOTTSWSA-N 0 0 171.200 0.545 20 30 ACEDRN CC[C@@H](CC#N)NCC[N+](=O)[O-] 930693940 631113764 /nfs/dbraw/zinc/11/37/64/631113764.db2.gz WFCRIWZQRRDOCW-ZETCQYMHSA-N 0 0 171.200 0.545 20 30 ACEDRN C=C1CN(C(=O)Nc2nc(C)no2)C1 930755026 631114020 /nfs/dbraw/zinc/11/40/20/631114020.db2.gz UVTDNDGUNPCUNW-UHFFFAOYSA-N 0 0 194.194 0.782 20 30 ACEDRN C=C1CN(C(=O)Nc2ccnn2C)C1 930804939 631114144 /nfs/dbraw/zinc/11/41/44/631114144.db2.gz GGYNIIZTYPALGF-UHFFFAOYSA-N 0 0 192.222 0.824 20 30 ACEDRN CC[C@H](CC#N)NC[C@H](O)CC#N 930694979 631114490 /nfs/dbraw/zinc/11/44/90/631114490.db2.gz YXABVSULLXLUPA-RKDXNWHRSA-N 0 0 181.239 0.543 20 30 ACEDRN CCC[C@H](O)C(=O)NC1(C#N)CCC1 930793737 631114616 /nfs/dbraw/zinc/11/46/16/631114616.db2.gz BVNCXGMEDAZLTB-QMMMGPOBSA-N 0 0 196.250 0.710 20 30 ACEDRN C#CCN1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 930833791 631115197 /nfs/dbraw/zinc/11/51/97/631115197.db2.gz HJCJGJAODPJEKK-XHNCKOQMSA-N 0 0 180.251 0.217 20 30 ACEDRN C#CCN1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 930833788 631115391 /nfs/dbraw/zinc/11/53/91/631115391.db2.gz HJCJGJAODPJEKK-DJLDLDEBSA-N 0 0 180.251 0.217 20 30 ACEDRN CCOC(=O)/C=C\CN[C@H](C)CC#N 930867458 631115489 /nfs/dbraw/zinc/11/54/89/631115489.db2.gz JLLZBEBXXBEPOO-XRVBUDJMSA-N 0 0 196.250 0.997 20 30 ACEDRN CCOC(=O)/C=C/CN[C@@H](C)CC#N 930867455 631115508 /nfs/dbraw/zinc/11/55/08/631115508.db2.gz JLLZBEBXXBEPOO-MOVJSRMASA-N 0 0 196.250 0.997 20 30 ACEDRN C[C@@H]1NC(=O)[C@@H](C)N(CCC#N)[C@H]1C 930834094 631115560 /nfs/dbraw/zinc/11/55/60/631115560.db2.gz JULJBTOVOGHYGS-XHNCKOQMSA-N 0 0 195.266 0.497 20 30 ACEDRN CC#CCN1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930832370 631115570 /nfs/dbraw/zinc/11/55/70/631115570.db2.gz WWVZDATWCTZITR-KXUCPTDWSA-N 0 0 194.278 0.607 20 30 ACEDRN C[C@@H]1NC(=O)[C@H](C)N(CC#N)[C@@H]1C 930833948 631115587 /nfs/dbraw/zinc/11/55/87/631115587.db2.gz RUVQOZLKJZSIJH-RNJXMRFFSA-N 0 0 181.239 0.107 20 30 ACEDRN CC1(C)C[C@@](C)(NCCC#N)C(=O)O1 930880641 631115640 /nfs/dbraw/zinc/11/56/40/631115640.db2.gz AFGIQVVYTPCLRP-SNVBAGLBSA-N 0 0 196.250 0.974 20 30 ACEDRN C=CCN1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930836627 631115695 /nfs/dbraw/zinc/11/56/95/631115695.db2.gz YASCSFLEJZURTO-IWSPIJDZSA-N 0 0 182.267 0.770 20 30 ACEDRN C[C@@H](CC#N)NCC[N+](=O)[O-] 930868293 631115837 /nfs/dbraw/zinc/11/58/37/631115837.db2.gz PGIBUUIJGIOXLR-LURJTMIESA-N 0 0 157.173 0.155 20 30 ACEDRN C=CCN1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 930836629 631115962 /nfs/dbraw/zinc/11/59/62/631115962.db2.gz YASCSFLEJZURTO-XHNCKOQMSA-N 0 0 182.267 0.770 20 30 ACEDRN C=CCN1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 930836623 631115982 /nfs/dbraw/zinc/11/59/82/631115982.db2.gz YASCSFLEJZURTO-DJLDLDEBSA-N 0 0 182.267 0.770 20 30 ACEDRN C[C@@H]1NC(=O)[C@@H](C)N(CC#N)[C@H]1C 930833946 631116032 /nfs/dbraw/zinc/11/60/32/631116032.db2.gz RUVQOZLKJZSIJH-BIIVOSGPSA-N 0 0 181.239 0.107 20 30 ACEDRN CC[C@@](C)(O)C(=O)N[C@@H](C)C#N 930909057 631118145 /nfs/dbraw/zinc/11/81/45/631118145.db2.gz XKIPNBNCEGEOQT-POYBYMJQSA-N 0 0 170.212 0.176 20 30 ACEDRN CCOC(=O)/C=C\CN[C@@H](C)CC#N 930867456 631116246 /nfs/dbraw/zinc/11/62/46/631116246.db2.gz JLLZBEBXXBEPOO-WBSSQXGSSA-N 0 0 196.250 0.997 20 30 ACEDRN C#CCN[C@@]1(C)CC(C)(C)OC1=O 930881483 631116261 /nfs/dbraw/zinc/11/62/61/631116261.db2.gz OWEDMVOZSVFIJR-JTQLQIEISA-N 0 0 181.235 0.693 20 30 ACEDRN CC#CCN1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930832373 631116284 /nfs/dbraw/zinc/11/62/84/631116284.db2.gz WWVZDATWCTZITR-OPRDCNLKSA-N 0 0 194.278 0.607 20 30 ACEDRN C[C@H](CC#N)NCC[N+](=O)[O-] 930868300 631116396 /nfs/dbraw/zinc/11/63/96/631116396.db2.gz PGIBUUIJGIOXLR-ZCFIWIBFSA-N 0 0 157.173 0.155 20 30 ACEDRN CC1(C)C[C@](C)(NCC#N)C(=O)O1 930872952 631116415 /nfs/dbraw/zinc/11/64/15/631116415.db2.gz BUFBOKNZEFKDOP-VIFPVBQESA-N 0 0 182.223 0.584 20 30 ACEDRN C=CCN1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930836626 631116436 /nfs/dbraw/zinc/11/64/36/631116436.db2.gz YASCSFLEJZURTO-HRDYMLBCSA-N 0 0 182.267 0.770 20 30 ACEDRN C[C@@H]1NC(=O)[C@H](C)N(CCC#N)[C@H]1C 930834086 631116446 /nfs/dbraw/zinc/11/64/46/631116446.db2.gz JULJBTOVOGHYGS-CIUDSAMLSA-N 0 0 195.266 0.497 20 30 ACEDRN CC#CCN1[C@H](C)C(=O)N[C@@H](C)[C@H]1C 930832368 631116468 /nfs/dbraw/zinc/11/64/68/631116468.db2.gz WWVZDATWCTZITR-IVZWLZJFSA-N 0 0 194.278 0.607 20 30 ACEDRN C[C@@H]1NC(=O)[C@H](C)N(CCC#N)[C@@H]1C 930834095 631116531 /nfs/dbraw/zinc/11/65/31/631116531.db2.gz JULJBTOVOGHYGS-YIZRAAEISA-N 0 0 195.266 0.497 20 30 ACEDRN C[C@@H]1NC(=O)[C@@H](C)N(CC#N)[C@@H]1C 930833949 631116578 /nfs/dbraw/zinc/11/65/78/631116578.db2.gz RUVQOZLKJZSIJH-XLPZGREQSA-N 0 0 181.239 0.107 20 30 ACEDRN CC#CCN1[C@@H](C)[C@H](C)NC(=O)[C@H]1C 930832371 631116595 /nfs/dbraw/zinc/11/65/95/631116595.db2.gz WWVZDATWCTZITR-LPEHRKFASA-N 0 0 194.278 0.607 20 30 ACEDRN CC1(C)C[C@](C)(NCCC#N)C(=O)O1 930880640 631116614 /nfs/dbraw/zinc/11/66/14/631116614.db2.gz AFGIQVVYTPCLRP-JTQLQIEISA-N 0 0 196.250 0.974 20 30 ACEDRN C#CCN1[C@@H](C)[C@@H](C)NC(=O)[C@H]1C 930833789 631116622 /nfs/dbraw/zinc/11/66/22/631116622.db2.gz HJCJGJAODPJEKK-HRDYMLBCSA-N 0 0 180.251 0.217 20 30 ACEDRN C[C@@H]1NC(=O)[C@@H](C)N(CCC#N)[C@@H]1C 930834092 631116682 /nfs/dbraw/zinc/11/66/82/631116682.db2.gz JULJBTOVOGHYGS-DJLDLDEBSA-N 0 0 195.266 0.497 20 30 ACEDRN C#CCN1[C@H](C)C(=O)N[C@H](C)[C@H]1C 930833790 631116749 /nfs/dbraw/zinc/11/67/49/631116749.db2.gz HJCJGJAODPJEKK-IWSPIJDZSA-N 0 0 180.251 0.217 20 30 ACEDRN CC1(C)C[C@@](C)(NCC#N)C(=O)O1 930872951 631116852 /nfs/dbraw/zinc/11/68/52/631116852.db2.gz BUFBOKNZEFKDOP-SECBINFHSA-N 0 0 182.223 0.584 20 30 ACEDRN C[C@H](C#N)N(C[C@H](O)CC#N)C1CC1 930973342 631118163 /nfs/dbraw/zinc/11/81/63/631118163.db2.gz IUVSCGLJQGYBJY-PSASIEDQSA-N 0 0 193.250 0.637 20 30 ACEDRN CCOC(=O)/C=C/CN[C@H](C)CC#N 930867457 631116914 /nfs/dbraw/zinc/11/69/14/631116914.db2.gz JLLZBEBXXBEPOO-XNPJLODASA-N 0 0 196.250 0.997 20 30 ACEDRN C[C@@H]1NC(=O)[C@H](C)N(CC#N)[C@H]1C 930833947 631116933 /nfs/dbraw/zinc/11/69/33/631116933.db2.gz RUVQOZLKJZSIJH-FXQIFTODSA-N 0 0 181.239 0.107 20 30 ACEDRN C#CCN[C@]1(C)CC(C)(C)OC1=O 930881485 631116940 /nfs/dbraw/zinc/11/69/40/631116940.db2.gz OWEDMVOZSVFIJR-SNVBAGLBSA-N 0 0 181.235 0.693 20 30 ACEDRN C[C@H](O)[C@H](O)CN(C1CC1)[C@@H](C)C#N 930974109 631117385 /nfs/dbraw/zinc/11/73/85/631117385.db2.gz RZYWJSLOKYIINR-OYNCUSHFSA-N 0 0 198.266 0.105 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@H](C)C#N 930909086 631118187 /nfs/dbraw/zinc/11/81/87/631118187.db2.gz XVRMJOYUWVZAKQ-BQBZGAKWSA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@H](O)[C@@H](O)CN(C1CC1)[C@H](C)C#N 930974110 631117521 /nfs/dbraw/zinc/11/75/21/631117521.db2.gz RZYWJSLOKYIINR-WEDXCCLWSA-N 0 0 198.266 0.105 20 30 ACEDRN CC(C)C1(C(=O)N[C@@H](C)C#N)COC1 930909166 631117685 /nfs/dbraw/zinc/11/76/85/631117685.db2.gz YQGPYPWYCYBOKW-QMMMGPOBSA-N 0 0 196.250 0.687 20 30 ACEDRN CC[C@](C)(O)C(=O)N[C@@H](C)C#N 930909059 631117773 /nfs/dbraw/zinc/11/77/73/631117773.db2.gz XKIPNBNCEGEOQT-XPUUQOCRSA-N 0 0 170.212 0.176 20 30 ACEDRN C[C@@H](C#N)NC(=O)COC(F)(F)F 930909096 631117912 /nfs/dbraw/zinc/11/79/12/631117912.db2.gz YBLVPHBEZGZCIR-BYPYZUCNSA-N 0 0 196.128 0.551 20 30 ACEDRN C[C@H](O)[C@H](O)CN(C1CC1)[C@H](C)C#N 930974107 631118355 /nfs/dbraw/zinc/11/83/55/631118355.db2.gz RZYWJSLOKYIINR-KHQFGBGNSA-N 0 0 198.266 0.105 20 30 ACEDRN C[C@H](O)[C@@H](O)CN(C1CC1)[C@@H](C)C#N 930974108 631118821 /nfs/dbraw/zinc/11/88/21/631118821.db2.gz RZYWJSLOKYIINR-NRPADANISA-N 0 0 198.266 0.105 20 30 ACEDRN C[C@@H](C#N)N(C[C@H](O)CC#N)C1CC1 930973343 631119106 /nfs/dbraw/zinc/11/91/06/631119106.db2.gz IUVSCGLJQGYBJY-WCBMZHEXSA-N 0 0 193.250 0.637 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@H](C)CC#N 931155802 631119742 /nfs/dbraw/zinc/11/97/42/631119742.db2.gz XHXTTWSXFGURNL-YUMQZZPRSA-N 0 0 184.239 0.566 20 30 ACEDRN CC[C@](C)(O)C(=O)N[C@@H](C)CC#N 931155555 631119756 /nfs/dbraw/zinc/11/97/56/631119756.db2.gz RJKUNGRMNLAHKC-CBAPKCEASA-N 0 0 184.239 0.566 20 30 ACEDRN CC#CCN1CCC[C@H]1c1nc[nH]n1 931133442 631120232 /nfs/dbraw/zinc/12/02/32/631120232.db2.gz AETIBKOBVMXXKZ-VIFPVBQESA-N 0 0 190.250 0.965 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@H](C)CC#N 931155801 631120251 /nfs/dbraw/zinc/12/02/51/631120251.db2.gz XHXTTWSXFGURNL-SFYZADRCSA-N 0 0 184.239 0.566 20 30 ACEDRN CC[C@@](C)(O)C(=O)N[C@@H](C)CC#N 931155556 631120257 /nfs/dbraw/zinc/12/02/57/631120257.db2.gz RJKUNGRMNLAHKC-IONNQARKSA-N 0 0 184.239 0.566 20 30 ACEDRN C=C[C@H](CO)NCc1cnc(CC)o1 931068182 631120262 /nfs/dbraw/zinc/12/02/62/631120262.db2.gz WPWLZZZKMULJAK-MRVPVSSYSA-N 0 0 196.250 0.874 20 30 ACEDRN CC[C@](C)(O)C(=O)N[C@H](C)CC#N 931155554 631120614 /nfs/dbraw/zinc/12/06/14/631120614.db2.gz RJKUNGRMNLAHKC-APPZFPTMSA-N 0 0 184.239 0.566 20 30 ACEDRN C#CCN1CCC[C@H]1c1nc[nH]n1 931134842 631120789 /nfs/dbraw/zinc/12/07/89/631120789.db2.gz XTOOBVPKEGMWNL-QMMMGPOBSA-N 0 0 176.223 0.575 20 30 ACEDRN CC[C@@](C)(O)C(=O)N[C@H](C)CC#N 931155557 631121078 /nfs/dbraw/zinc/12/10/78/631121078.db2.gz RJKUNGRMNLAHKC-VXNVDRBHSA-N 0 0 184.239 0.566 20 30 ACEDRN N#CCCN1CCC[C@H]1c1nc[nH]n1 931134529 631121052 /nfs/dbraw/zinc/12/10/52/631121052.db2.gz UZPHOPDNZOWTHG-QMMMGPOBSA-N 0 0 191.238 0.855 20 30 ACEDRN C#CCCN1CCC[C@H]1c1nc[nH]n1 931139528 631121196 /nfs/dbraw/zinc/12/11/96/631121196.db2.gz MNQFFYKCDUGMFA-VIFPVBQESA-N 0 0 190.250 0.965 20 30 ACEDRN N#CCN1CCC[C@H]1c1nc[nH]n1 931137979 631121292 /nfs/dbraw/zinc/12/12/92/631121292.db2.gz VJRNNWGCWSYLGP-ZETCQYMHSA-N 0 0 177.211 0.465 20 30 ACEDRN CC(C)C1(C(=O)N(C)CC#N)COC1 931241407 631121327 /nfs/dbraw/zinc/12/13/27/631121327.db2.gz OORRBLJDPCIRGE-UHFFFAOYSA-N 0 0 196.250 0.641 20 30 ACEDRN N#CCNC(=O)COC(F)(F)F 931298391 631121776 /nfs/dbraw/zinc/12/17/76/631121776.db2.gz ONKBCXXESULRFD-UHFFFAOYSA-N 0 0 182.101 0.163 20 30 ACEDRN C=C1CN(C(=O)Nc2cnnn2C)C1 931276423 631121821 /nfs/dbraw/zinc/12/18/21/631121821.db2.gz ICNFBEYJXLIBAQ-UHFFFAOYSA-N 0 0 193.210 0.219 20 30 ACEDRN C=C1CN(C(=O)Nc2cnsn2)C1 931393284 631121825 /nfs/dbraw/zinc/12/18/25/631121825.db2.gz GHDURDFVMDQMHY-UHFFFAOYSA-N 0 0 196.235 0.942 20 30 ACEDRN CCC[C@H](O)C(=O)N(CC#N)CC#N 931296983 631121883 /nfs/dbraw/zinc/12/18/83/631121883.db2.gz DUBIAGYBDOWRBN-QMMMGPOBSA-N 0 0 195.222 0.023 20 30 ACEDRN CC(C)C1(C(=O)NCC#N)COC1 931298168 631121914 /nfs/dbraw/zinc/12/19/14/631121914.db2.gz KNKPCOCHGVBWRG-UHFFFAOYSA-N 0 0 182.223 0.299 20 30 ACEDRN CN(CC#N)C(=O)COC(F)(F)F 931241777 631121924 /nfs/dbraw/zinc/12/19/24/631121924.db2.gz RVFBVPNMZSEOSE-UHFFFAOYSA-N 0 0 196.128 0.505 20 30 ACEDRN CCC[C@H](O)C(=O)N(C)CC#N 931243250 631122190 /nfs/dbraw/zinc/12/21/90/631122190.db2.gz ZTBLINXFWQONIZ-ZETCQYMHSA-N 0 0 170.212 0.129 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@H](C#N)CC 931331014 631122868 /nfs/dbraw/zinc/12/28/68/631122868.db2.gz NBHNKMUIWYIFES-YUMQZZPRSA-N 0 0 184.239 0.566 20 30 ACEDRN N#CCNC(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 931298226 631122927 /nfs/dbraw/zinc/12/29/27/631122927.db2.gz LSVZDOZWDFNFNU-JEDPFWTOSA-N 0 0 190.246 0.918 20 30 ACEDRN C#CCN1Cc2nc(C)[nH]c(=O)c2C1 931321200 631122932 /nfs/dbraw/zinc/12/29/32/631122932.db2.gz PXJJXWWFXGBSSB-UHFFFAOYSA-N 0 0 189.218 0.439 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@](C)(C#N)CC 931298964 631122978 /nfs/dbraw/zinc/12/29/78/631122978.db2.gz IENPWNVSOHIWJZ-WPRPVWTQSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@](C)(C#N)CC 931298963 631123073 /nfs/dbraw/zinc/12/30/73/631123073.db2.gz IENPWNVSOHIWJZ-WCBMZHEXSA-N 0 0 198.266 0.956 20 30 ACEDRN Cc1nc2c(c(=O)[nH]1)CN(CC#N)C2 931317849 631123125 /nfs/dbraw/zinc/12/31/25/631123125.db2.gz IFZODZXMERZDIS-UHFFFAOYSA-N 0 0 190.206 0.330 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@H](C#N)CC 931331013 631123222 /nfs/dbraw/zinc/12/32/22/631123222.db2.gz NBHNKMUIWYIFES-SFYZADRCSA-N 0 0 184.239 0.566 20 30 ACEDRN N#CCN1CCn2ccnc21 931527898 631125519 /nfs/dbraw/zinc/12/55/19/631125519.db2.gz UNYDYXVEDNWFQR-UHFFFAOYSA-N 0 0 148.169 0.227 20 30 ACEDRN C#CCN1CCn2ccnc21 931529984 631125932 /nfs/dbraw/zinc/12/59/32/631125932.db2.gz ZQWAJJQCBFXODS-UHFFFAOYSA-N 0 0 147.181 0.336 20 30 ACEDRN COCC#CCN1CCn2ccnc21 931522544 631126668 /nfs/dbraw/zinc/12/66/68/631126668.db2.gz PPVUWSGQHGULPC-UHFFFAOYSA-N 0 0 191.234 0.353 20 30 ACEDRN C=C1CN(C(=O)Nc2ncn(C)n2)C1 931542748 631125750 /nfs/dbraw/zinc/12/57/50/631125750.db2.gz SQWYQBLQGOYVOS-UHFFFAOYSA-N 0 0 193.210 0.219 20 30 ACEDRN C=C1CN(C(=O)NCC(F)F)C1 931633939 631126148 /nfs/dbraw/zinc/12/61/48/631126148.db2.gz LSRIUWCPBVNIMO-UHFFFAOYSA-N 0 0 176.166 0.833 20 30 ACEDRN CC1(C)CNC(=O)[C@H]1NCCC#N 931665121 631126376 /nfs/dbraw/zinc/12/63/76/631126376.db2.gz VLNRFQHFQOXXLI-SSDOTTSWSA-N 0 0 181.239 0.014 20 30 ACEDRN CC1(C)CNC(=O)[C@@H]1NCCC#N 931665122 631126687 /nfs/dbraw/zinc/12/66/87/631126687.db2.gz VLNRFQHFQOXXLI-ZETCQYMHSA-N 0 0 181.239 0.014 20 30 ACEDRN C#CCCNC(=O)[C@@H](O)CCC 932792696 631135986 /nfs/dbraw/zinc/13/59/86/631135986.db2.gz MVMVVZLSDMDFCL-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN N#C[C@@H]1CCCN(CC[N+](=O)[O-])C1 932150175 631129085 /nfs/dbraw/zinc/12/90/85/631129085.db2.gz OBCXMTMGJZMBSI-QMMMGPOBSA-N 0 0 183.211 0.499 20 30 ACEDRN CCC[C@H](O)C(=O)N(C)[C@@H](C)CC#N 931941632 631128670 /nfs/dbraw/zinc/12/86/70/631128670.db2.gz KSUATRJIELHIGS-IUCAKERBSA-N 0 0 198.266 0.908 20 30 ACEDRN CCC[C@H](O)C(=O)NCCCCC#N 931968078 631128777 /nfs/dbraw/zinc/12/87/77/631128777.db2.gz BLUUGCABXQOFSS-VIFPVBQESA-N 0 0 198.266 0.957 20 30 ACEDRN N#CCCN1CC[C@H](C2OCCO2)C1 932007322 631128802 /nfs/dbraw/zinc/12/88/02/631128802.db2.gz IMBONSVPGUYFQS-VIFPVBQESA-N 0 0 196.250 0.595 20 30 ACEDRN CC[C@@](C)(O)C(=O)NCCCCC#N 931971702 631128851 /nfs/dbraw/zinc/12/88/51/631128851.db2.gz VUJOJVAPYIZHQU-SNVBAGLBSA-N 0 0 198.266 0.957 20 30 ACEDRN N#CCCN1CC[C@@H](C2OCCO2)C1 932007321 631129179 /nfs/dbraw/zinc/12/91/79/631129179.db2.gz IMBONSVPGUYFQS-SECBINFHSA-N 0 0 196.250 0.595 20 30 ACEDRN CC[C@](C)(O)C(=O)NCCCCC#N 931971701 631129272 /nfs/dbraw/zinc/12/92/72/631129272.db2.gz VUJOJVAPYIZHQU-JTQLQIEISA-N 0 0 198.266 0.957 20 30 ACEDRN CCC[C@H](O)C(=O)N(C)[C@H](C)CC#N 931941627 631129530 /nfs/dbraw/zinc/12/95/30/631129530.db2.gz KSUATRJIELHIGS-BDAKNGLRSA-N 0 0 198.266 0.908 20 30 ACEDRN N#C[C@H]1CCCN(CC[N+](=O)[O-])C1 932150174 631130028 /nfs/dbraw/zinc/13/00/28/631130028.db2.gz OBCXMTMGJZMBSI-MRVPVSSYSA-N 0 0 183.211 0.499 20 30 ACEDRN C#CCN(CC(C)=O)C(C)C 932384329 631130422 /nfs/dbraw/zinc/13/04/22/631130422.db2.gz PIDWHDNXBUVAAM-UHFFFAOYSA-N 0 0 153.225 0.919 20 30 ACEDRN C#CCN(Cc1nnnn1C)C(C)C 932393782 631134136 /nfs/dbraw/zinc/13/41/36/631134136.db2.gz ZFQPLWDOKCDDTR-UHFFFAOYSA-N 0 0 193.254 0.054 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@H](C#N)C(C)C 932377190 631131754 /nfs/dbraw/zinc/13/17/54/631131754.db2.gz AKEOABJXBSHAOW-IUCAKERBSA-N 0 0 198.266 0.812 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@H](C#N)C(C)C 932377189 631131870 /nfs/dbraw/zinc/13/18/70/631131870.db2.gz AKEOABJXBSHAOW-BDAKNGLRSA-N 0 0 198.266 0.812 20 30 ACEDRN C#CCN(Cc1cn(C)nn1)C(C)C 932388447 631132532 /nfs/dbraw/zinc/13/25/32/631132532.db2.gz KNTNBSZKTUZQOO-UHFFFAOYSA-N 0 0 192.266 0.659 20 30 ACEDRN CCC[C@H](O)C(=O)NC[C@H](C)C#N 932473087 631132545 /nfs/dbraw/zinc/13/25/45/631132545.db2.gz UQWOXWSPIPTVMH-SFYZADRCSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCN(Cc1nnn(C)n1)C(C)C 932388762 631132724 /nfs/dbraw/zinc/13/27/24/631132724.db2.gz VJBISBRXCPFBNC-UHFFFAOYSA-N 0 0 193.254 0.054 20 30 ACEDRN CC[C@](C)(O)C(=O)NC[C@@H](C)C#N 932473348 631132828 /nfs/dbraw/zinc/13/28/28/631132828.db2.gz WCLQLQGMGFYMRC-CBAPKCEASA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCN(CC(=O)NCC=C)C(C)C 932390731 631132872 /nfs/dbraw/zinc/13/28/72/631132872.db2.gz BODGTKAJZROIQH-UHFFFAOYSA-N 0 0 194.278 0.632 20 30 ACEDRN C#CCN(CC(=O)NCCC)C(C)C 932387271 631132995 /nfs/dbraw/zinc/13/29/95/631132995.db2.gz DXGYXXDZAFBNTK-UHFFFAOYSA-N 0 0 196.294 0.856 20 30 ACEDRN C#CCN(Cc1nnc(C)[nH]1)C(C)C 932387971 631133200 /nfs/dbraw/zinc/13/32/00/631133200.db2.gz PRFWFLIRFOCZGT-UHFFFAOYSA-N 0 0 192.266 0.957 20 30 ACEDRN C#CCN(Cc1ncnn1C)C(C)C 932390182 631133210 /nfs/dbraw/zinc/13/32/10/631133210.db2.gz IJMWCRBVCJLOSQ-UHFFFAOYSA-N 0 0 192.266 0.659 20 30 ACEDRN CC[C@](C)(O)C(=O)NC[C@H](C)C#N 932473347 631133293 /nfs/dbraw/zinc/13/32/93/631133293.db2.gz WCLQLQGMGFYMRC-APPZFPTMSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCN(CC(=O)NC(C)C)C(C)C 932393979 631133601 /nfs/dbraw/zinc/13/36/01/631133601.db2.gz HAJNEWAKNMSCIW-UHFFFAOYSA-N 0 0 196.294 0.855 20 30 ACEDRN C#CCN(CC(=O)NC)C(C)C 932387983 631133633 /nfs/dbraw/zinc/13/36/33/631133633.db2.gz PXWJVLOGSSMPTI-UHFFFAOYSA-N 0 0 168.240 0.076 20 30 ACEDRN C#CCN(CC1OCCO1)C(C)C 932388494 631133964 /nfs/dbraw/zinc/13/39/64/631133964.db2.gz MCUXQNITQLHWSR-UHFFFAOYSA-N 0 0 183.251 0.703 20 30 ACEDRN C#CCN(CC(=O)N(C)CC)C(C)C 932392708 631133986 /nfs/dbraw/zinc/13/39/86/631133986.db2.gz ONICEAMUZIVMCK-UHFFFAOYSA-N 0 0 196.294 0.808 20 30 ACEDRN C#CCN(CC(=O)NCC)C(C)C 932394989 631134000 /nfs/dbraw/zinc/13/40/00/631134000.db2.gz ONFFTXSZSIQOIK-UHFFFAOYSA-N 0 0 182.267 0.466 20 30 ACEDRN CCC[C@H](O)C(=O)NC[C@@H](C)C#N 932473088 631134071 /nfs/dbraw/zinc/13/40/71/631134071.db2.gz UQWOXWSPIPTVMH-YUMQZZPRSA-N 0 0 184.239 0.423 20 30 ACEDRN C#CCN(Cc1cnnn1C)C(C)C 932387778 631134075 /nfs/dbraw/zinc/13/40/75/631134075.db2.gz KNIIKNCEWDEAMQ-UHFFFAOYSA-N 0 0 192.266 0.659 20 30 ACEDRN C#CCN(Cc1cnon1)C(C)C 932388201 631134132 /nfs/dbraw/zinc/13/41/32/631134132.db2.gz YANCXDJITCODNO-UHFFFAOYSA-N 0 0 179.223 0.913 20 30 ACEDRN CC[C@@](C)(O)C(=O)NC[C@H](C)C#N 932473350 631134347 /nfs/dbraw/zinc/13/43/47/631134347.db2.gz WCLQLQGMGFYMRC-VXNVDRBHSA-N 0 0 184.239 0.423 20 30 ACEDRN CC[C@@](C)(O)C(=O)NC[C@@H](C)C#N 932473349 631134447 /nfs/dbraw/zinc/13/44/47/631134447.db2.gz WCLQLQGMGFYMRC-IONNQARKSA-N 0 0 184.239 0.423 20 30 ACEDRN CCOC(=O)[C@@H]1CCN(CCC#N)C1 932649489 631134673 /nfs/dbraw/zinc/13/46/73/631134673.db2.gz OFEHNDRKKVJVMY-SECBINFHSA-N 0 0 196.250 0.785 20 30 ACEDRN CCOC(=O)[C@H]1CCN(CCC#N)C1 932649490 631134797 /nfs/dbraw/zinc/13/47/97/631134797.db2.gz OFEHNDRKKVJVMY-VIFPVBQESA-N 0 0 196.250 0.785 20 30 ACEDRN C#CCCNC(=O)C1(C(C)C)COC1 932788729 631135183 /nfs/dbraw/zinc/13/51/83/631135183.db2.gz JBAKEUBTQIOBKQ-UHFFFAOYSA-N 0 0 195.262 0.799 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H](O)CCC 932753037 631135715 /nfs/dbraw/zinc/13/57/15/631135715.db2.gz BTSURJSXXZGCFE-QMMMGPOBSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCCNC(=O)[C@](C)(O)CC 932790659 631135720 /nfs/dbraw/zinc/13/57/20/631135720.db2.gz FCTFXUKMMHXJPC-SECBINFHSA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCCNC(=O)[C@@](C)(O)CC 932790661 631135765 /nfs/dbraw/zinc/13/57/65/631135765.db2.gz FCTFXUKMMHXJPC-VIFPVBQESA-N 0 0 169.224 0.287 20 30 ACEDRN C#CCCNC(=O)COC(F)(F)F 932792399 631136077 /nfs/dbraw/zinc/13/60/77/631136077.db2.gz YPBLFURPZBKNGQ-UHFFFAOYSA-N 0 0 195.140 0.662 20 30 ACEDRN CCC[C@H](O)C(=O)NC1(C#N)CC1 932887231 631138009 /nfs/dbraw/zinc/13/80/09/631138009.db2.gz SCSAZETVHNEROQ-ZETCQYMHSA-N 0 0 182.223 0.320 20 30 ACEDRN CCn1cnc2c1CCN(CC#N)C2 933262306 631139025 /nfs/dbraw/zinc/13/90/25/631139025.db2.gz NXHNQCBHAFYPKD-UHFFFAOYSA-N 0 0 190.250 0.785 20 30 ACEDRN C#CC1(O)CN([C@@H]2CC[C@H](C#N)C2)C1 934447276 631146520 /nfs/dbraw/zinc/14/65/20/631146520.db2.gz AAWYPWOUAQQNFV-VHSXEESVSA-N 0 0 190.246 0.359 20 30 ACEDRN CC[C@@H]1C(=O)NCCCN1CC#N 933221329 631139747 /nfs/dbraw/zinc/13/97/47/631139747.db2.gz RRIZFMXWKWPLQQ-MRVPVSSYSA-N 0 0 181.239 0.110 20 30 ACEDRN CCN(CC#N)C(C)(C)C(=O)OC 933191490 631139807 /nfs/dbraw/zinc/13/98/07/631139807.db2.gz XTCXVDACALFIQD-UHFFFAOYSA-N 0 0 184.239 0.783 20 30 ACEDRN COC[C@H]1COCCN1CCC#N 933336669 631140852 /nfs/dbraw/zinc/14/08/52/631140852.db2.gz LLRGEYKHMZLFQC-VIFPVBQESA-N 0 0 184.239 0.247 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NCCC(N)=O 933417008 631141068 /nfs/dbraw/zinc/14/10/68/631141068.db2.gz CCHXUMJSAXCHAN-QMMMGPOBSA-N 0 0 198.266 0.580 20 30 ACEDRN COC[C@@H]1COCCN1CCC#N 933336666 631141486 /nfs/dbraw/zinc/14/14/86/631141486.db2.gz LLRGEYKHMZLFQC-SECBINFHSA-N 0 0 184.239 0.247 20 30 ACEDRN C=C[C@H](CC)CC(=O)NCCC(N)=O 933417004 631141515 /nfs/dbraw/zinc/14/15/15/631141515.db2.gz CCHXUMJSAXCHAN-MRVPVSSYSA-N 0 0 198.266 0.580 20 30 ACEDRN N#CCCN1CCC[C@H]1C1OCCO1 933907368 631141641 /nfs/dbraw/zinc/14/16/41/631141641.db2.gz QPCRONXBUAHBFH-VIFPVBQESA-N 0 0 196.250 0.737 20 30 ACEDRN N#CCCN1CCC[C@@H]1C1OCCO1 933907366 631141831 /nfs/dbraw/zinc/14/18/31/631141831.db2.gz QPCRONXBUAHBFH-SECBINFHSA-N 0 0 196.250 0.737 20 30 ACEDRN C#CC1(O)CN(CCCF)C1 934445212 631146400 /nfs/dbraw/zinc/14/64/00/631146400.db2.gz LOBXQWIGXZTJSY-UHFFFAOYSA-N 0 0 157.188 0.026 20 30 ACEDRN C#CC1(O)CN(Cc2ccsc2)C1 934448850 631146984 /nfs/dbraw/zinc/14/69/84/631146984.db2.gz BDBFSEAQXISWOZ-UHFFFAOYSA-N 0 0 193.271 0.928 20 30 ACEDRN C#CC1(O)CN(CC[C@H]2CCOC2)C1 934449567 631147027 /nfs/dbraw/zinc/14/70/27/631147027.db2.gz FAIOUUHBNIXDGI-JTQLQIEISA-N 0 0 195.262 0.093 20 30 ACEDRN C#CC1(O)CN(CC2CC2)C1 934446097 631145788 /nfs/dbraw/zinc/14/57/88/631145788.db2.gz WYUWJUKFFGUKKW-UHFFFAOYSA-N 0 0 151.209 0.076 20 30 ACEDRN C#CCN1C(=O)[C@@H]2CCCN2C1=O 39116445 631145842 /nfs/dbraw/zinc/14/58/42/631145842.db2.gz RDXIUIADKUTLJJ-ZETCQYMHSA-N 0 0 178.191 0.046 20 30 ACEDRN C#CC1(O)CN(Cc2ccncc2)C1 934445184 631145861 /nfs/dbraw/zinc/14/58/61/631145861.db2.gz PZEKRNNYNYGPDV-UHFFFAOYSA-N 0 0 188.230 0.262 20 30 ACEDRN C#CC1(O)CN(CCOC(C)(C)C)C1 934443000 631145909 /nfs/dbraw/zinc/14/59/09/631145909.db2.gz BXIPPRPSYATKBZ-UHFFFAOYSA-N 0 0 197.278 0.481 20 30 ACEDRN C#CC1(O)CN(C2CCCC2)C1 934450190 631145912 /nfs/dbraw/zinc/14/59/12/631145912.db2.gz SXWYROOUOHOEGY-UHFFFAOYSA-N 0 0 165.236 0.609 20 30 ACEDRN C#CC1(O)CN([C@H]2CC[C@@H](C#N)C2)C1 934447277 631145980 /nfs/dbraw/zinc/14/59/80/631145980.db2.gz AAWYPWOUAQQNFV-ZJUUUORDSA-N 0 0 190.246 0.359 20 30 ACEDRN C#CC1(O)CN(CCCOC(C)C)C1 934443358 631146052 /nfs/dbraw/zinc/14/60/52/631146052.db2.gz HUFXXSVODHBFQP-UHFFFAOYSA-N 0 0 197.278 0.481 20 30 ACEDRN C#CC1(O)CN(C[C@H](C)CC)C1 934445907 631146071 /nfs/dbraw/zinc/14/60/71/631146071.db2.gz UPWDLLZEYHKZHS-SECBINFHSA-N 0 0 167.252 0.712 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CC[C@@H](C)O2)C1 934447418 631146076 /nfs/dbraw/zinc/14/60/76/631146076.db2.gz CFWPHPSKANHWLR-ZJUUUORDSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CCCCO2)C1 934443424 631146079 /nfs/dbraw/zinc/14/60/79/631146079.db2.gz LZKBJOYXHXAVQF-JTQLQIEISA-N 0 0 195.262 0.235 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CC[C@H](C)O2)C1 934447416 631146091 /nfs/dbraw/zinc/14/60/91/631146091.db2.gz CFWPHPSKANHWLR-VHSXEESVSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(CCC(C)C)C1 934445383 631146141 /nfs/dbraw/zinc/14/61/41/631146141.db2.gz XAGLTEWZOCSPLJ-UHFFFAOYSA-N 0 0 167.252 0.712 20 30 ACEDRN C#CC1(O)CN(CC2CCOCC2)C1 934445303 631146233 /nfs/dbraw/zinc/14/62/33/631146233.db2.gz QSUWIZNGVVADAR-UHFFFAOYSA-N 0 0 195.262 0.093 20 30 ACEDRN C#CC1(O)CN([C@@H]2CC[C@@H](C#N)C2)C1 934447274 631146255 /nfs/dbraw/zinc/14/62/55/631146255.db2.gz AAWYPWOUAQQNFV-NXEZZACHSA-N 0 0 190.246 0.359 20 30 ACEDRN C#CC1(O)CN(Cc2ccccn2)C1 934445193 631146323 /nfs/dbraw/zinc/14/63/23/631146323.db2.gz QCFFSNGHOIBZBR-UHFFFAOYSA-N 0 0 188.230 0.262 20 30 ACEDRN C#CC1(O)CN(Cc2cc(C)no2)C1 934441640 631146345 /nfs/dbraw/zinc/14/63/45/631146345.db2.gz GCLGBTSYVQQQAV-UHFFFAOYSA-N 0 0 192.218 0.163 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CC[C@@H](C)O2)C1 934447413 631146432 /nfs/dbraw/zinc/14/64/32/631146432.db2.gz CFWPHPSKANHWLR-NXEZZACHSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CCCCO2)C1 934443425 631146445 /nfs/dbraw/zinc/14/64/45/631146445.db2.gz LZKBJOYXHXAVQF-SNVBAGLBSA-N 0 0 195.262 0.235 20 30 ACEDRN C#CC1(O)CN(C[C@H]2CCCOC2)C1 934445862 631146515 /nfs/dbraw/zinc/14/65/15/631146515.db2.gz SHYNDSCJTRTDFL-SNVBAGLBSA-N 0 0 195.262 0.093 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CC[C@H](C)O2)C1 934447414 631146570 /nfs/dbraw/zinc/14/65/70/631146570.db2.gz CFWPHPSKANHWLR-UWVGGRQHSA-N 0 0 195.262 0.234 20 30 ACEDRN C#CC1(O)CN(CCOC(C)C)C1 934440875 631146532 /nfs/dbraw/zinc/14/65/32/631146532.db2.gz GMYFHBZCKVRLFG-UHFFFAOYSA-N 0 0 183.251 0.091 20 30 ACEDRN C#CC1(O)CN(Cc2cscn2)C1 934440834 631146652 /nfs/dbraw/zinc/14/66/52/631146652.db2.gz FAZXXPDTBILBKT-UHFFFAOYSA-N 0 0 194.259 0.323 20 30 ACEDRN C=C(C)CSc1nnc(C)n1N 39116931 631146712 /nfs/dbraw/zinc/14/67/12/631146712.db2.gz SWSMLMRIUCGKQZ-UHFFFAOYSA-N 0 0 184.268 0.969 20 30 ACEDRN C#CC1(O)CN(CCCOCC)C1 934448692 631146717 /nfs/dbraw/zinc/14/67/17/631146717.db2.gz WRBNBMIIDOXEOV-UHFFFAOYSA-N 0 0 183.251 0.093 20 30 ACEDRN C#CC1(O)CN(C[C@@H]2CCCOC2)C1 934445861 631146770 /nfs/dbraw/zinc/14/67/70/631146770.db2.gz SHYNDSCJTRTDFL-JTQLQIEISA-N 0 0 195.262 0.093 20 30 ACEDRN C#CC1(O)CN([C@H]2CC[C@H](C#N)C2)C1 934447275 631146773 /nfs/dbraw/zinc/14/67/73/631146773.db2.gz AAWYPWOUAQQNFV-UWVGGRQHSA-N 0 0 190.246 0.359 20 30 ACEDRN C#CC1(O)CN(C[C@@H](C)CC)C1 934445908 631146797 /nfs/dbraw/zinc/14/67/97/631146797.db2.gz UPWDLLZEYHKZHS-VIFPVBQESA-N 0 0 167.252 0.712 20 30 ACEDRN C#CC1(O)CN(CC[C@@H]2CCOC2)C1 934449569 631146979 /nfs/dbraw/zinc/14/69/79/631146979.db2.gz FAIOUUHBNIXDGI-SNVBAGLBSA-N 0 0 195.262 0.093 20 30 ACEDRN C#CC1(O)CN(CCC2CCC2)C1 934450585 631147011 /nfs/dbraw/zinc/14/70/11/631147011.db2.gz KPWVJKMREHGFQK-UHFFFAOYSA-N 0 0 179.263 0.857 20 30 ACEDRN C#CC1(O)CN(CCSC(C)C)C1 934449471 631147054 /nfs/dbraw/zinc/14/70/54/631147054.db2.gz YDIOWSUGPHRAJT-UHFFFAOYSA-N 0 0 199.319 0.808 20 30 ACEDRN C#CC1(O)CN(Cc2cccs2)C1 934449970 631147072 /nfs/dbraw/zinc/14/70/72/631147072.db2.gz MAKUNKJTPQOHDG-UHFFFAOYSA-N 0 0 193.271 0.928 20 30 ACEDRN C#CC1(O)CN(CCCCCCO)C1 934448723 631147086 /nfs/dbraw/zinc/14/70/86/631147086.db2.gz XOTFKZRMVPYJMO-UHFFFAOYSA-N 0 0 197.278 0.219 20 30 ACEDRN C#CC1(O)CN([C@H](C)C#CCC)C1 934450066 631147093 /nfs/dbraw/zinc/14/70/93/631147093.db2.gz OTUYOUKCOBZHAI-SNVBAGLBSA-N 0 0 177.247 0.468 20 30 ACEDRN C#CC1(O)CN(CCCCF)C1 934449231 631147114 /nfs/dbraw/zinc/14/71/14/631147114.db2.gz TWCSEGIAMGUYAJ-UHFFFAOYSA-N 0 0 171.215 0.416 20 30 ACEDRN C#CC1(O)CN(Cc2nccs2)C1 934449941 631147126 /nfs/dbraw/zinc/14/71/26/631147126.db2.gz LOJPPYIGDJUZGT-UHFFFAOYSA-N 0 0 194.259 0.323 20 30 ACEDRN C#CC1(O)CN(Cc2ccns2)C1 934449798 631147141 /nfs/dbraw/zinc/14/71/41/631147141.db2.gz GTIFYBCELSWNCC-UHFFFAOYSA-N 0 0 194.259 0.323 20 30 ACEDRN C#CC1(O)CN([C@@H](C)C#CCC)C1 934450065 631147144 /nfs/dbraw/zinc/14/71/44/631147144.db2.gz OTUYOUKCOBZHAI-JTQLQIEISA-N 0 0 177.247 0.468 20 30 ACEDRN C=C[C@H](C)NC(=O)c1cn(CC)nn1 934525996 631147421 /nfs/dbraw/zinc/14/74/21/631147421.db2.gz HUGXZMJRDQQUHX-ZETCQYMHSA-N 0 0 194.238 0.602 20 30 ACEDRN C=C[C@H](CC)CC(=O)N1CC(O)C1 934588185 631147520 /nfs/dbraw/zinc/14/75/20/631147520.db2.gz OZWICMYLGLISHI-MRVPVSSYSA-N 0 0 183.251 0.792 20 30 ACEDRN C=C[C@@H](C)NC(=O)c1cn(CC)nn1 934525995 631147672 /nfs/dbraw/zinc/14/76/72/631147672.db2.gz HUGXZMJRDQQUHX-SSDOTTSWSA-N 0 0 194.238 0.602 20 30 ACEDRN C=C[C@@H](CC)CC(=O)N1CC(O)C1 934588186 631147710 /nfs/dbraw/zinc/14/77/10/631147710.db2.gz OZWICMYLGLISHI-QMMMGPOBSA-N 0 0 183.251 0.792 20 30 ACEDRN CC(C)OC(=O)C(C)(C)NCC#N 934817444 631149519 /nfs/dbraw/zinc/14/95/19/631149519.db2.gz YQFLXSYGFLKYIZ-UHFFFAOYSA-N 0 0 184.239 0.830 20 30 ACEDRN C#CCNC(C)(C)C(=O)OC(C)C 934816214 631149556 /nfs/dbraw/zinc/14/95/56/631149556.db2.gz ARSMLRMVDIUNNE-UHFFFAOYSA-N 0 0 183.251 0.939 20 30 ACEDRN COCCCNC(=O)NCCC#N 244531614 631159531 /nfs/dbraw/zinc/15/95/31/631159531.db2.gz ZTJLBIPPNPKYSY-UHFFFAOYSA-N 0 0 185.227 0.236 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@](C)(O)CC 935399342 631149875 /nfs/dbraw/zinc/14/98/75/631149875.db2.gz CVTHTNJJPFFZBQ-WCBMZHEXSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@H](O)C(=O)NCC(C)(C)C#N 935319846 631149949 /nfs/dbraw/zinc/14/99/49/631149949.db2.gz AOROBOQPXWCLHJ-QMMMGPOBSA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(O)CC 935462269 631149987 /nfs/dbraw/zinc/14/99/87/631149987.db2.gz HSKSIVWAXREYHI-CBAPKCEASA-N 0 0 169.224 0.285 20 30 ACEDRN CC#CCNC(=O)c1cn(CC)nn1 935144949 631150003 /nfs/dbraw/zinc/15/00/03/631150003.db2.gz YTYNRJXAEFSKAC-UHFFFAOYSA-N 0 0 192.222 0.051 20 30 ACEDRN CC#CCNC(=O)[C@](C)(O)CC 935143034 631150011 /nfs/dbraw/zinc/15/00/11/631150011.db2.gz PWRCHLZKFYFKTE-SECBINFHSA-N 0 0 169.224 0.287 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(O)CC 935462270 631150058 /nfs/dbraw/zinc/15/00/58/631150058.db2.gz HSKSIVWAXREYHI-IONNQARKSA-N 0 0 169.224 0.285 20 30 ACEDRN C=C[C@@H](CC)CC(=O)NOCCO 935456949 631150060 /nfs/dbraw/zinc/15/00/60/631150060.db2.gz QFCWGLCWXLDMTR-QMMMGPOBSA-N 0 0 187.239 0.629 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@H](CC)CC#N 935401373 631150077 /nfs/dbraw/zinc/15/00/77/631150077.db2.gz URVVUCFSYUBYHN-BDAKNGLRSA-N 0 0 198.266 0.956 20 30 ACEDRN CCC[C@H](O)C(=O)N[C@@H](CC)CC#N 935401374 631150086 /nfs/dbraw/zinc/15/00/86/631150086.db2.gz URVVUCFSYUBYHN-IUCAKERBSA-N 0 0 198.266 0.956 20 30 ACEDRN CC#CCNC(=O)[C@@H](O)CCC 935142966 631150092 /nfs/dbraw/zinc/15/00/92/631150092.db2.gz OSEQOOXECVRUPF-QMMMGPOBSA-N 0 0 169.224 0.287 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@@](C)(O)CC 935399341 631150188 /nfs/dbraw/zinc/15/01/88/631150188.db2.gz CVTHTNJJPFFZBQ-SCZZXKLOSA-N 0 0 198.266 0.956 20 30 ACEDRN C=C[C@H](CC)CC(=O)Nn1cnnc1 935216428 631150375 /nfs/dbraw/zinc/15/03/75/631150375.db2.gz RIUGJDZBYUNZSP-MRVPVSSYSA-N 0 0 194.238 0.951 20 30 ACEDRN C#C[C@@H](C)NC(=O)COC(F)(F)F 935462290 631150396 /nfs/dbraw/zinc/15/03/96/631150396.db2.gz HZPPDRAFWZJSQT-RXMQYKEDSA-N 0 0 195.140 0.661 20 30 ACEDRN CC[C@@](C)(O)C(=O)NCC(C)(C)C#N 935319869 631150456 /nfs/dbraw/zinc/15/04/56/631150456.db2.gz BJGVNNRQUZHNMT-SNVBAGLBSA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](O)CCC 935462177 631150461 /nfs/dbraw/zinc/15/04/61/631150461.db2.gz GGSBZXYZMXQURL-YUMQZZPRSA-N 0 0 169.224 0.285 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(O)CC 935462267 631150506 /nfs/dbraw/zinc/15/05/06/631150506.db2.gz HSKSIVWAXREYHI-APPZFPTMSA-N 0 0 169.224 0.285 20 30 ACEDRN CC#CCNC(=O)COC(F)(F)F 935146458 631150520 /nfs/dbraw/zinc/15/05/20/631150520.db2.gz UCUIGZDSPVOVBL-UHFFFAOYSA-N 0 0 195.140 0.662 20 30 ACEDRN CC[C@](C)(O)C(=O)NCCCC#N 935338430 631150533 /nfs/dbraw/zinc/15/05/33/631150533.db2.gz INDCFZPQANHASH-VIFPVBQESA-N 0 0 184.239 0.567 20 30 ACEDRN CCC[C@H](O)C(=O)NCCCC#N 935338402 631150540 /nfs/dbraw/zinc/15/05/40/631150540.db2.gz HUAVQANSMBNMAV-QMMMGPOBSA-N 0 0 184.239 0.567 20 30 ACEDRN C#C[C@H](C)NC(=O)COC(F)(F)F 935462292 631150548 /nfs/dbraw/zinc/15/05/48/631150548.db2.gz HZPPDRAFWZJSQT-YFKPBYRVSA-N 0 0 195.140 0.661 20 30 ACEDRN CC[C@@](C)(O)C(=O)NCCCC#N 935338429 631150556 /nfs/dbraw/zinc/15/05/56/631150556.db2.gz INDCFZPQANHASH-SECBINFHSA-N 0 0 184.239 0.567 20 30 ACEDRN C=C[C@H](CC)CC(=O)NOCCO 935456948 631150614 /nfs/dbraw/zinc/15/06/14/631150614.db2.gz QFCWGLCWXLDMTR-MRVPVSSYSA-N 0 0 187.239 0.629 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(O)CC 935462271 631150620 /nfs/dbraw/zinc/15/06/20/631150620.db2.gz HSKSIVWAXREYHI-VXNVDRBHSA-N 0 0 169.224 0.285 20 30 ACEDRN CC[C@@H](CC#N)NC(=O)[C@@](C)(O)CC 935399343 631150626 /nfs/dbraw/zinc/15/06/26/631150626.db2.gz CVTHTNJJPFFZBQ-WPRPVWTQSA-N 0 0 198.266 0.956 20 30 ACEDRN CC#CCNC(=O)[C@@](C)(O)CC 935143035 631150714 /nfs/dbraw/zinc/15/07/14/631150714.db2.gz PWRCHLZKFYFKTE-VIFPVBQESA-N 0 0 169.224 0.287 20 30 ACEDRN CC[C@](C)(O)C(=O)NCC(C)(C)C#N 935319868 631150806 /nfs/dbraw/zinc/15/08/06/631150806.db2.gz BJGVNNRQUZHNMT-JTQLQIEISA-N 0 0 198.266 0.813 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](O)CCC 935462176 631150807 /nfs/dbraw/zinc/15/08/07/631150807.db2.gz GGSBZXYZMXQURL-SFYZADRCSA-N 0 0 169.224 0.285 20 30 ACEDRN C=C[C@@H](CC)CC(=O)Nn1cnnc1 935216429 631150920 /nfs/dbraw/zinc/15/09/20/631150920.db2.gz RIUGJDZBYUNZSP-QMMMGPOBSA-N 0 0 194.238 0.951 20 30 ACEDRN CC[C@H](CC#N)NC(=O)[C@](C)(O)CC 935399340 631150948 /nfs/dbraw/zinc/15/09/48/631150948.db2.gz CVTHTNJJPFFZBQ-PSASIEDQSA-N 0 0 198.266 0.956 20 30 ACEDRN C#CCN(C(=O)[C@@H](O)CCC)C1CC1 935404816 631150964 /nfs/dbraw/zinc/15/09/64/631150964.db2.gz PLNIPQWHVFZRQF-JTQLQIEISA-N 0 0 195.262 0.772 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@](C)(O)CC 935630424 631151142 /nfs/dbraw/zinc/15/11/42/631151142.db2.gz HXHFDHDLMNFTOA-PSASIEDQSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCN(C)C(=O)[C@](C)(O)CC 935608063 631151240 /nfs/dbraw/zinc/15/12/40/631151240.db2.gz MDVWYIZTVQRRSN-SECBINFHSA-N 0 0 169.224 0.239 20 30 ACEDRN C#CCN(C)C(=O)[C@@H](O)CCC 935608000 631151333 /nfs/dbraw/zinc/15/13/33/631151333.db2.gz IQBCPESJFMTYQK-QMMMGPOBSA-N 0 0 169.224 0.239 20 30 ACEDRN C=C(C)CNC(=O)[C@@](C)(O)CC 935480592 631151364 /nfs/dbraw/zinc/15/13/64/631151364.db2.gz QOBWATBYNFQUKJ-VIFPVBQESA-N 0 0 171.240 0.840 20 30 ACEDRN C#CCN(C)C(=O)C1(C(C)C)COC1 935608122 631151476 /nfs/dbraw/zinc/15/14/76/631151476.db2.gz ODZOUVDTPDGMOP-UHFFFAOYSA-N 0 0 195.262 0.751 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@@](C)(O)CC 935630427 631151484 /nfs/dbraw/zinc/15/14/84/631151484.db2.gz HXHFDHDLMNFTOA-WPRPVWTQSA-N 0 0 183.251 0.675 20 30 ACEDRN C=C(C)CNC(=O)c1cn(CC)nn1 935483765 631151608 /nfs/dbraw/zinc/15/16/08/631151608.db2.gz SHTZWPGWHAVMJM-UHFFFAOYSA-N 0 0 194.238 0.604 20 30 ACEDRN C=C(C)CNC(=O)[C@](C)(O)CC 935480591 631151649 /nfs/dbraw/zinc/15/16/49/631151649.db2.gz QOBWATBYNFQUKJ-SECBINFHSA-N 0 0 171.240 0.840 20 30 ACEDRN C#CCN(C)C(=O)[C@@](C)(O)CC 935608065 631151736 /nfs/dbraw/zinc/15/17/36/631151736.db2.gz MDVWYIZTVQRRSN-VIFPVBQESA-N 0 0 169.224 0.239 20 30 ACEDRN C=CCN(C)C(=O)c1cn(CC)nn1 935480054 631151797 /nfs/dbraw/zinc/15/17/97/631151797.db2.gz IFQSNWMFLFWTAR-UHFFFAOYSA-N 0 0 194.238 0.556 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cn(CC)nn1 935463779 631151805 /nfs/dbraw/zinc/15/18/05/631151805.db2.gz SFZODVKCKZKNKW-SSDOTTSWSA-N 0 0 192.222 0.050 20 30 ACEDRN C#C[C@H](CC)NC(=O)[C@@](C)(O)CC 935630425 631151807 /nfs/dbraw/zinc/15/18/07/631151807.db2.gz HXHFDHDLMNFTOA-SCZZXKLOSA-N 0 0 183.251 0.675 20 30 ACEDRN C=C(C)CNC(=O)[C@@H](O)CCC 935480895 631151824 /nfs/dbraw/zinc/15/18/24/631151824.db2.gz VRXRIKHYQPKDTG-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C#CCN(C)C(=O)COC(F)(F)F 935608133 631151846 /nfs/dbraw/zinc/15/18/46/631151846.db2.gz OUTVNWASPYWNTD-UHFFFAOYSA-N 0 0 195.140 0.614 20 30 ACEDRN C#CCN(C)C(=O)c1cn(CC)nn1 935607397 631151855 /nfs/dbraw/zinc/15/18/55/631151855.db2.gz DAUYSMUMOWDXKA-UHFFFAOYSA-N 0 0 192.222 0.003 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cn(CC)nn1 935463780 631151908 /nfs/dbraw/zinc/15/19/08/631151908.db2.gz SFZODVKCKZKNKW-ZETCQYMHSA-N 0 0 192.222 0.050 20 30 ACEDRN C#C[C@@H](CC)NC(=O)[C@](C)(O)CC 935630426 631152011 /nfs/dbraw/zinc/15/20/11/631152011.db2.gz HXHFDHDLMNFTOA-WCBMZHEXSA-N 0 0 183.251 0.675 20 30 ACEDRN CC[C@@](C)(O)C(=O)N1CC(C)(C#N)C1 935773039 631152335 /nfs/dbraw/zinc/15/23/35/631152335.db2.gz KDYOGORBHMEHHD-SNVBAGLBSA-N 0 0 196.250 0.519 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@](C)(O)CC)C(C)C 935801695 631152420 /nfs/dbraw/zinc/15/24/20/631152420.db2.gz UTVAFCHLNXLXET-KOLCDFICSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](NC(=O)[C@@H](O)CCC)C(C)C 935799778 631152441 /nfs/dbraw/zinc/15/24/41/631152441.db2.gz DLIYOXZOUJSIPQ-UWVGGRQHSA-N 0 0 197.278 0.921 20 30 ACEDRN N#CCCNC(=O)COC(F)(F)F 935694181 631152540 /nfs/dbraw/zinc/15/25/40/631152540.db2.gz JOBRWCYZAYTKRV-UHFFFAOYSA-N 0 0 196.128 0.553 20 30 ACEDRN CCC[C@H](O)C(=O)NCC1(C#N)CC1 935782943 631152606 /nfs/dbraw/zinc/15/26/06/631152606.db2.gz BZCWGNBPRWHUQG-QMMMGPOBSA-N 0 0 196.250 0.567 20 30 ACEDRN CC[C@](C)(O)C(=O)NCC1(C#N)CC1 935783797 631152625 /nfs/dbraw/zinc/15/26/25/631152625.db2.gz KXSIZJQPJQLXSY-VIFPVBQESA-N 0 0 196.250 0.567 20 30 ACEDRN CC(C)C1(C(=O)NCCC#N)COC1 935694517 631152635 /nfs/dbraw/zinc/15/26/35/631152635.db2.gz VCEJIBTYWMOQFX-UHFFFAOYSA-N 0 0 196.250 0.689 20 30 ACEDRN CCC[C@H](O)C(=O)N1CC(C)(C#N)C1 935773229 631152672 /nfs/dbraw/zinc/15/26/72/631152672.db2.gz OAQMMEHLMBGXCD-QMMMGPOBSA-N 0 0 196.250 0.519 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@H](O)CCC 935813074 631152758 /nfs/dbraw/zinc/15/27/58/631152758.db2.gz UFCSUNCZOWFYIL-VIFPVBQESA-N 0 0 194.234 0.133 20 30 ACEDRN CC[C@@](C)(O)C(=O)NCCC#N 935694773 631152786 /nfs/dbraw/zinc/15/27/86/631152786.db2.gz JEHQCUVDTDKXLZ-MRVPVSSYSA-N 0 0 170.212 0.177 20 30 ACEDRN C#C[C@@H](NC(=O)[C@](C)(O)CC)C(C)C 935801696 631152829 /nfs/dbraw/zinc/15/28/29/631152829.db2.gz UTVAFCHLNXLXET-MWLCHTKSSA-N 0 0 197.278 0.921 20 30 ACEDRN CCC[C@H](O)C(=O)NCCC#N 935694556 631152833 /nfs/dbraw/zinc/15/28/33/631152833.db2.gz DORJRNLLAAMWSS-ZETCQYMHSA-N 0 0 170.212 0.177 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@@](C)(O)CC 935813260 631152868 /nfs/dbraw/zinc/15/28/68/631152868.db2.gz XOJHEKFOPIQWNK-JTQLQIEISA-N 0 0 194.234 0.133 20 30 ACEDRN CC[C@](C)(O)C(=O)NCCC#N 935694774 631152915 /nfs/dbraw/zinc/15/29/15/631152915.db2.gz JEHQCUVDTDKXLZ-QMMMGPOBSA-N 0 0 170.212 0.177 20 30 ACEDRN C#CCN(CC#N)C(=O)[C@](C)(O)CC 935813262 631152993 /nfs/dbraw/zinc/15/29/93/631152993.db2.gz XOJHEKFOPIQWNK-SNVBAGLBSA-N 0 0 194.234 0.133 20 30 ACEDRN CC[C@@](C)(O)C(=O)NCC1(C#N)CC1 935783796 631153000 /nfs/dbraw/zinc/15/30/00/631153000.db2.gz KXSIZJQPJQLXSY-SECBINFHSA-N 0 0 196.250 0.567 20 30 ACEDRN C#C[C@H](NC(=O)[C@](C)(O)CC)C(C)C 935801694 631153031 /nfs/dbraw/zinc/15/30/31/631153031.db2.gz UTVAFCHLNXLXET-GXSJLCMTSA-N 0 0 197.278 0.921 20 30 ACEDRN CC[C@](C)(O)C(=O)N1CC(C)(C#N)C1 935773038 631153123 /nfs/dbraw/zinc/15/31/23/631153123.db2.gz KDYOGORBHMEHHD-JTQLQIEISA-N 0 0 196.250 0.519 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](O)CCC)C(C)C 935799780 631153198 /nfs/dbraw/zinc/15/31/98/631153198.db2.gz DLIYOXZOUJSIPQ-ZJUUUORDSA-N 0 0 197.278 0.921 20 30 ACEDRN C#C[C@H](NC(=O)[C@@](C)(O)CC)C(C)C 935801697 631153295 /nfs/dbraw/zinc/15/32/95/631153295.db2.gz UTVAFCHLNXLXET-ONGXEEELSA-N 0 0 197.278 0.921 20 30 ACEDRN C#CCNc1cccc(C#N)n1 81596008 631157530 /nfs/dbraw/zinc/15/75/30/631157530.db2.gz JCNRRMWRDRHTNF-UHFFFAOYSA-N 0 0 157.176 0.998 20 30 ACEDRN CC[C@@H]1NC(=O)N(CCC#N)C1=O 41580329 631153748 /nfs/dbraw/zinc/15/37/48/631153748.db2.gz YTMCKSYPRTTWAN-LURJTMIESA-N 0 0 181.195 0.230 20 30 ACEDRN CCOC1(/C(N)=N/O)CCOCC1 159142625 631154497 /nfs/dbraw/zinc/15/44/97/631154497.db2.gz XWOGDYIMPRWJEK-UHFFFAOYSA-N 0 0 188.227 0.319 20 30 ACEDRN CCC(CC)(OC)/C(N)=N/O 159143710 631154551 /nfs/dbraw/zinc/15/45/51/631154551.db2.gz GOKISLWDNXQMRR-UHFFFAOYSA-N 0 0 160.217 0.938 20 30 ACEDRN N#Cc1ccc(CNC(N)=O)cc1 48068287 631154582 /nfs/dbraw/zinc/15/45/82/631154582.db2.gz WIYSPOVJUBYXBI-UHFFFAOYSA-N 0 0 175.191 0.727 20 30 ACEDRN CCO[C@](C)(CC)/C(N)=N/O 159144714 631154636 /nfs/dbraw/zinc/15/46/36/631154636.db2.gz BNOQEPQEHDQBGD-SSDOTTSWSA-N 0 0 160.217 0.938 20 30 ACEDRN C#CCN(C)C(=O)COC(C)(C)C 159112720 631154654 /nfs/dbraw/zinc/15/46/54/631154654.db2.gz RAYQOWCIOMAQED-UHFFFAOYSA-N 0 0 183.251 0.893 20 30 ACEDRN CCO[C@@](C)(CC)/C(N)=N/O 159144580 631154831 /nfs/dbraw/zinc/15/48/31/631154831.db2.gz BNOQEPQEHDQBGD-ZETCQYMHSA-N 0 0 160.217 0.938 20 30 ACEDRN CC#CCN1CC(N(CC)C(C)=O)C1 949543096 631155022 /nfs/dbraw/zinc/15/50/22/631155022.db2.gz WCWNTWCDGBUJMV-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN C#CCCN1CC(N(CC)C(C)=O)C1 949548045 631155027 /nfs/dbraw/zinc/15/50/27/631155027.db2.gz RXOWDDXZUVMOKI-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN C=CCN1CC(N(CC)C(C)=O)C1 949542416 631155151 /nfs/dbraw/zinc/15/51/51/631155151.db2.gz HGQYMUAIKNJRFP-UHFFFAOYSA-N 0 0 182.267 0.725 20 30 ACEDRN N#C[C@H]1CCCN(CCO)C1 79848995 631156058 /nfs/dbraw/zinc/15/60/58/631156058.db2.gz SWZKFUMPQJEMQW-MRVPVSSYSA-N 0 0 154.213 0.214 20 30 ACEDRN N#C[C@@H]1CCCN(CCO)C1 79848997 631156341 /nfs/dbraw/zinc/15/63/41/631156341.db2.gz SWZKFUMPQJEMQW-QMMMGPOBSA-N 0 0 154.213 0.214 20 30 ACEDRN CCc1nnsc1C(=O)NO 82237845 631157230 /nfs/dbraw/zinc/15/72/30/631157230.db2.gz INNHIZJWFOWCLE-UHFFFAOYSA-N 0 0 173.197 0.220 20 30 ACEDRN C=C[C@H](C)NC(=S)NC 80400536 631157401 /nfs/dbraw/zinc/15/74/01/631157401.db2.gz PJSRFDQXRQWPIU-YFKPBYRVSA-N 0 0 144.243 0.655 20 30 ACEDRN C#CCNC(=O)N1CCCCC1 82344318 631157421 /nfs/dbraw/zinc/15/74/21/631157421.db2.gz ZFAFESNMFZQAJX-UHFFFAOYSA-N 0 0 166.224 0.815 20 30 ACEDRN OCCNN=C1CCCC1 196483214 631158459 /nfs/dbraw/zinc/15/84/59/631158459.db2.gz INJLWIROAXHVLD-UHFFFAOYSA-N 0 0 142.202 0.498 20 30 ACEDRN CC#CCOC(=O)COC 196619030 631158927 /nfs/dbraw/zinc/15/89/27/631158927.db2.gz SYIIHWMFTSXEGT-UHFFFAOYSA-N 0 0 142.154 0.199 20 30 ACEDRN CC[C@H](C)NC(=O)NCCC#N 244448543 631159588 /nfs/dbraw/zinc/15/95/88/631159588.db2.gz ZAIZHHXEHIVOBX-ZETCQYMHSA-N 0 0 169.228 0.998 20 30 ACEDRN CC[C@@H](C)NC(=O)NCCC#N 244448542 631159665 /nfs/dbraw/zinc/15/96/65/631159665.db2.gz ZAIZHHXEHIVOBX-SSDOTTSWSA-N 0 0 169.228 0.998 20 30 ACEDRN C#CCNC(=O)N[C@H](C#C)C(C)C 306170823 631167937 /nfs/dbraw/zinc/16/79/37/631167937.db2.gz YDQCPEBWMVZXLL-SECBINFHSA-N 0 0 178.235 0.577 20 30 ACEDRN C#CCONC(=O)C1CC=CC1 306269855 631169764 /nfs/dbraw/zinc/16/97/64/631169764.db2.gz NEEKCSMDWQHZQG-UHFFFAOYSA-N 0 0 165.192 0.634 20 30 ACEDRN C#CCNC(=O)c1ocnc1C 93232575 631160748 /nfs/dbraw/zinc/16/07/48/631160748.db2.gz QCCWTRIQRAAFNI-UHFFFAOYSA-N 0 0 164.164 0.346 20 30 ACEDRN COc1ccc(OCC(=O)NO)cc1 247940519 631160761 /nfs/dbraw/zinc/16/07/61/631160761.db2.gz WWKAAMICBMJUPI-UHFFFAOYSA-N 0 0 197.190 0.579 20 30 ACEDRN C=CCN(CC(=O)OCC)C(C)=O 96775431 631165667 /nfs/dbraw/zinc/16/56/67/631165667.db2.gz RMVODOJUPFUWKM-UHFFFAOYSA-N 0 0 185.223 0.584 20 30 ACEDRN C#CCN(CC)C(=O)c1c[nH]nc1C 96487759 631164725 /nfs/dbraw/zinc/16/47/25/631164725.db2.gz CDFBJFFDSUSOKD-UHFFFAOYSA-N 0 0 191.234 0.813 20 30 ACEDRN C=CCNC(=O)NCCC#N 253459538 631167320 /nfs/dbraw/zinc/16/73/20/631167320.db2.gz KWTXTCBESWTBSV-UHFFFAOYSA-N 0 0 153.185 0.385 20 30 ACEDRN N#CCOC(=O)c1cc(F)c[nH]1 306175405 631167583 /nfs/dbraw/zinc/16/75/83/631167583.db2.gz LPKVBVGEVUJERE-UHFFFAOYSA-N 0 0 168.127 0.834 20 30 ACEDRN C#CCNC(=O)N[C@@H](C#C)C(C)C 306170825 631167712 /nfs/dbraw/zinc/16/77/12/631167712.db2.gz YDQCPEBWMVZXLL-VIFPVBQESA-N 0 0 178.235 0.577 20 30 ACEDRN C(=NN1CCOCC1)c1cccnc1 254477996 631167727 /nfs/dbraw/zinc/16/77/27/631167727.db2.gz DRUAVJXCJLHESM-UHFFFAOYSA-N 0 0 191.234 0.748 20 30 ACEDRN N#C[C@H]1COCCN1CCF 306167844 631167786 /nfs/dbraw/zinc/16/77/86/631167786.db2.gz JFVNVVZTSQXKTL-ZETCQYMHSA-N 0 0 158.176 0.180 20 30 ACEDRN C=CCOc1cccc[n+]1[O-] 306176212 631167904 /nfs/dbraw/zinc/16/79/04/631167904.db2.gz JJGAZGOCGVEDBS-UHFFFAOYSA-N 0 0 151.165 0.885 20 30 ACEDRN C#CCCNC(=O)C(C)(F)F 306226568 631168063 /nfs/dbraw/zinc/16/80/63/631168063.db2.gz VYZDDLPUJRFRJK-UHFFFAOYSA-N 0 0 161.151 0.781 20 30 ACEDRN C[C@H](C#N)CN(C)CC1OCCO1 306199318 631168124 /nfs/dbraw/zinc/16/81/24/631168124.db2.gz ZSLSYBZHTWZIKI-MRVPVSSYSA-N 0 0 184.239 0.451 20 30 ACEDRN C[C@@H](C#N)CN(C)CC1OCCO1 306199320 631168130 /nfs/dbraw/zinc/16/81/30/631168130.db2.gz ZSLSYBZHTWZIKI-QMMMGPOBSA-N 0 0 184.239 0.451 20 30 ACEDRN C[S@@](=O)c1cccc(C(=O)NO)c1 306262227 631168166 /nfs/dbraw/zinc/16/81/66/631168166.db2.gz LUBKMYAFIJIWJA-CYBMUJFWSA-N 0 0 199.231 0.543 20 30 ACEDRN CCC(=O)Nc1cnn(CC#N)c1 306215911 631168196 /nfs/dbraw/zinc/16/81/96/631168196.db2.gz IPMGDWDKSLIVSZ-UHFFFAOYSA-N 0 0 178.195 0.755 20 30 ACEDRN CC#CC(=O)N1CC[C@](O)(CC)C1 306209654 631168253 /nfs/dbraw/zinc/16/82/53/631168253.db2.gz NICCIJQBPMUCMG-SNVBAGLBSA-N 0 0 181.235 0.383 20 30 ACEDRN C#CCN(CC)[C@@H]1CCOC1=O 306260603 631168265 /nfs/dbraw/zinc/16/82/65/631168265.db2.gz KNSOFNONKYPISZ-MRVPVSSYSA-N 0 0 167.208 0.257 20 30 ACEDRN C=C(Cl)CN1C[C@@H](O)[C@@H](CO)C1 306227744 631168386 /nfs/dbraw/zinc/16/83/86/631168386.db2.gz DQWUQAQHHIEMSP-HTQZYQBOSA-N 0 0 191.658 0.024 20 30 ACEDRN C#CCN1CC[S@@](=O)C(C)(C)CC1 306229431 631168441 /nfs/dbraw/zinc/16/84/41/631168441.db2.gz KCPPLLOBEZYWEJ-CYBMUJFWSA-N 0 0 199.319 0.853 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1nncn1C 306213541 631168513 /nfs/dbraw/zinc/16/85/13/631168513.db2.gz UVLJHIZDTHMKQK-MRVPVSSYSA-N 0 0 178.239 0.269 20 30 ACEDRN COC1(C(=O)NO)CCCCC1 306226138 631168538 /nfs/dbraw/zinc/16/85/38/631168538.db2.gz FYFSZQYMCGZEDU-UHFFFAOYSA-N 0 0 173.212 0.841 20 30 ACEDRN C=CCn1nc2n(c1=O)CCCC2 306214499 631168561 /nfs/dbraw/zinc/16/85/61/631168561.db2.gz XQIYJRKVWBULJY-UHFFFAOYSA-N 0 0 179.223 0.567 20 30 ACEDRN C[C@H](C#N)C(=O)n1ncc(C#N)c1N 306263719 631168586 /nfs/dbraw/zinc/16/85/86/631168586.db2.gz NLWWKASOUCXJCJ-RXMQYKEDSA-N 0 0 189.178 0.137 20 30 ACEDRN CN(CCC#N)CC1OCCO1 306237510 631168620 /nfs/dbraw/zinc/16/86/20/631168620.db2.gz PWHWBBNYQWAKAC-UHFFFAOYSA-N 0 0 170.212 0.205 20 30 ACEDRN C#CCNC(=O)NCC1(C)CC1 306199256 631168637 /nfs/dbraw/zinc/16/86/37/631168637.db2.gz ZNJPSHXWWDFSTQ-UHFFFAOYSA-N 0 0 166.224 0.719 20 30 ACEDRN C#CCNC(=O)NC[C@@H](C)C#N 306255752 631168729 /nfs/dbraw/zinc/16/87/29/631168729.db2.gz PFAHOUXNPWDPAM-ZETCQYMHSA-N 0 0 165.196 0.078 20 30 ACEDRN C#CCNc1ncc(C(=O)OC)cn1 306199158 631168734 /nfs/dbraw/zinc/16/87/34/631168734.db2.gz ZMCRUUWTFWFBTQ-UHFFFAOYSA-N 0 0 191.190 0.308 20 30 ACEDRN C#CC(=O)N[C@H]1CCC[C@@H]1CCO 306187033 631168792 /nfs/dbraw/zinc/16/87/92/631168792.db2.gz NPAYQRMKKGNBNE-BDAKNGLRSA-N 0 0 181.235 0.287 20 30 ACEDRN CC#CCOC(=O)c1cncnc1 306219474 631168858 /nfs/dbraw/zinc/16/88/58/631168858.db2.gz MRCADIJTRCAABE-UHFFFAOYSA-N 0 0 176.175 0.657 20 30 ACEDRN C#C[C@@H](C)N(C)Cc1cn(C)nn1 306224218 631168863 /nfs/dbraw/zinc/16/88/63/631168863.db2.gz ZGIMACLRWICOPD-MRVPVSSYSA-N 0 0 178.239 0.269 20 30 ACEDRN CC#CC(=O)Nc1cnn(CC)c1 306190134 631168878 /nfs/dbraw/zinc/16/88/78/631168878.db2.gz QEKSYTKFSLTQQS-UHFFFAOYSA-N 0 0 177.207 0.865 20 30 ACEDRN C[C@@H](C#N)C(=O)n1ncc(C#N)c1N 306263720 631168903 /nfs/dbraw/zinc/16/89/03/631168903.db2.gz NLWWKASOUCXJCJ-YFKPBYRVSA-N 0 0 189.178 0.137 20 30 ACEDRN C#CCN(C)C(=O)c1ccc(C#N)o1 306215089 631168935 /nfs/dbraw/zinc/16/89/35/631168935.db2.gz NWHWSFJMJZEVEU-UHFFFAOYSA-N 0 0 188.186 0.856 20 30 ACEDRN CNC(=S)NN=Cc1ccco1 254606589 631168976 /nfs/dbraw/zinc/16/89/76/631168976.db2.gz HYXWOVSEEKCMOC-UHFFFAOYSA-N 0 0 183.236 0.707 20 30 ACEDRN C#CCNC(=O)Cc1[nH]cnc1C 306258222 631169011 /nfs/dbraw/zinc/16/90/11/631169011.db2.gz ZNOGPCWPSMRBQU-UHFFFAOYSA-N 0 0 177.207 0.010 20 30 ACEDRN C#CCN(C)c1ncc(F)cn1 306184469 631169094 /nfs/dbraw/zinc/16/90/94/631169094.db2.gz PRBUWHZQDBBUOI-UHFFFAOYSA-N 0 0 165.171 0.685 20 30 ACEDRN CO[C@](C)(C(=O)NO)C1CC1 306291774 631169364 /nfs/dbraw/zinc/16/93/64/631169364.db2.gz UFTXTEVIPBEMOL-ZETCQYMHSA-N 0 0 159.185 0.307 20 30 ACEDRN CO[C@@](C)(C(=O)NO)C1CC1 306291773 631169462 /nfs/dbraw/zinc/16/94/62/631169462.db2.gz UFTXTEVIPBEMOL-SSDOTTSWSA-N 0 0 159.185 0.307 20 30 ACEDRN Cc1cc(C(=O)OCC#N)n[nH]1 306269675 631169464 /nfs/dbraw/zinc/16/94/64/631169464.db2.gz SUFAXVPJRQYSIY-UHFFFAOYSA-N 0 0 165.152 0.399 20 30 ACEDRN C#CC(=O)N1C[C@H](C)O[C@@H](CC)C1 306293767 631169497 /nfs/dbraw/zinc/16/94/97/631169497.db2.gz VHZNJFHWUHNFIQ-IUCAKERBSA-N 0 0 181.235 0.646 20 30 ACEDRN CC#CC(=O)Nc1nncs1 306285376 631169504 /nfs/dbraw/zinc/16/95/04/631169504.db2.gz KEAGRIMXDDCMMV-UHFFFAOYSA-N 0 0 167.193 0.500 20 30 ACEDRN C=C(Cl)CN1CCN(C)C(=O)C1 306265493 631169506 /nfs/dbraw/zinc/16/95/06/631169506.db2.gz PCZFJTDZCBUMKI-UHFFFAOYSA-N 0 0 188.658 0.513 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@@H](O)C(C)(C)C 306264763 631169522 /nfs/dbraw/zinc/16/95/22/631169522.db2.gz AVPIFEYSSAWGPC-NKWVEPMBSA-N 0 0 184.239 0.422 20 30 ACEDRN C[C@@H](C#N)C(=O)NC1=NO[C@H](C)C1 306301350 631169667 /nfs/dbraw/zinc/16/96/67/631169667.db2.gz GJMLUPUDDSKKGA-NTSWFWBYSA-N 0 0 181.195 0.385 20 30 ACEDRN C#CC(=O)N1C[C@H](CC)O[C@H](C)C1 306293764 631169836 /nfs/dbraw/zinc/16/98/36/631169836.db2.gz VHZNJFHWUHNFIQ-BDAKNGLRSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CC(=O)N1C[C@H](C)O[C@H](CC)C1 306293766 631169900 /nfs/dbraw/zinc/16/99/00/631169900.db2.gz VHZNJFHWUHNFIQ-DTWKUNHWSA-N 0 0 181.235 0.646 20 30 ACEDRN C#CC(=O)Nc1nncs1 306288201 631169905 /nfs/dbraw/zinc/16/99/05/631169905.db2.gz MALDFVJOWWNQTM-UHFFFAOYSA-N 0 0 153.166 0.110 20 30 ACEDRN C#C[C@@H](NC(=O)[C@@H](C)O)C(C)C 306287914 631169925 /nfs/dbraw/zinc/16/99/25/631169925.db2.gz LLSFSWMTOKATRN-HTQZYQBOSA-N 0 0 169.224 0.141 20 30 ACEDRN C#CCNc1cc(C#N)nc(CC)n1 306254648 631169926 /nfs/dbraw/zinc/16/99/26/631169926.db2.gz UKEDTVOKTNIBQM-UHFFFAOYSA-N 0 0 186.218 0.956 20 30 ACEDRN C=C(CO)C(=O)N1CCCCCC1 306288898 631169943 /nfs/dbraw/zinc/16/99/43/631169943.db2.gz NEGPQPQBLXGKQB-UHFFFAOYSA-N 0 0 183.251 0.938 20 30 ACEDRN C[C@H]1CC(NC(=O)[C@H](C)C#N)=NO1 306301352 631169970 /nfs/dbraw/zinc/16/99/70/631169970.db2.gz GJMLUPUDDSKKGA-RITPCOANSA-N 0 0 181.195 0.385 20 30 ACEDRN C#CCNC(=O)C(C)(C)CC#C 306285611 631169987 /nfs/dbraw/zinc/16/99/87/631169987.db2.gz JTKSLONKXBHWAN-UHFFFAOYSA-N 0 0 163.220 0.785 20 30 ACEDRN C#CCOC(=O)[C@]1(C)CCOC1 306289783 631170000 /nfs/dbraw/zinc/17/00/00/631170000.db2.gz OHDCOGCBLPQRQD-SECBINFHSA-N 0 0 168.192 0.589 20 30 ACEDRN Cc1cc(OCC#N)nnc1C 306295529 631170005 /nfs/dbraw/zinc/17/00/05/631170005.db2.gz ZUSYLVVQNSYAAM-UHFFFAOYSA-N 0 0 163.180 0.996 20 30 ACEDRN C#CCN(C)Cc1cnc(C)nc1 306263506 631170044 /nfs/dbraw/zinc/17/00/44/631170044.db2.gz NKMMTHNCHPVDPA-UHFFFAOYSA-N 0 0 175.235 0.850 20 30 ACEDRN C[C@@H]1CC(NC(=O)[C@H](C)C#N)=NO1 306301351 631170349 /nfs/dbraw/zinc/17/03/49/631170349.db2.gz GJMLUPUDDSKKGA-PHDIDXHHSA-N 0 0 181.195 0.385 20 30 ACEDRN C#CC(=O)N1C[C@@H](C)O[C@H](CC)C1 306293768 631170386 /nfs/dbraw/zinc/17/03/86/631170386.db2.gz VHZNJFHWUHNFIQ-RKDXNWHRSA-N 0 0 181.235 0.646 20 30 ACEDRN C[C@@H](C#N)NC(=O)[C@H](O)C(C)(C)C 306264762 631170408 /nfs/dbraw/zinc/17/04/08/631170408.db2.gz AVPIFEYSSAWGPC-BQBZGAKWSA-N 0 0 184.239 0.422 20 30 ACEDRN C#CCNC(=S)NC[C@@H]1CCCO1 306418353 631171339 /nfs/dbraw/zinc/17/13/39/631171339.db2.gz VBEFODISFVXCNQ-QMMMGPOBSA-N 0 0 198.291 0.263 20 30 ACEDRN O=C(NO)c1ccc2[nH]cnc2c1 116654687 631171779 /nfs/dbraw/zinc/17/17/79/631171779.db2.gz DUTODINYDRDFMK-UHFFFAOYSA-N 0 0 177.163 0.682 20 30 ACEDRN N#Cc1ccc(NCC(=O)NO)cc1 306290159 631170641 /nfs/dbraw/zinc/17/06/41/631170641.db2.gz PRFFOGIOXFLYQO-UHFFFAOYSA-N 0 0 191.190 0.476 20 30 ACEDRN C=C(CO)C(=O)N1CCCC[C@H]1C 306292364 631170812 /nfs/dbraw/zinc/17/08/12/631170812.db2.gz VAGXUKPEXPZCGI-SECBINFHSA-N 0 0 183.251 0.936 20 30 ACEDRN C#CC(=O)N1CCS[C@H](C)C1 306296021 631170836 /nfs/dbraw/zinc/17/08/36/631170836.db2.gz WRLNKAFGCBHPLB-SSDOTTSWSA-N 0 0 169.249 0.584 20 30 ACEDRN C#CCNC(=O)Nc1ccncc1 306355474 631171010 /nfs/dbraw/zinc/17/10/10/631171010.db2.gz JOBNISAEPQAPEI-UHFFFAOYSA-N 0 0 175.191 0.836 20 30 ACEDRN N#CCCNC(=O)[C@H]1CCC=CO1 306420478 631171205 /nfs/dbraw/zinc/17/12/05/631171205.db2.gz ZQYXOPDGBWRWBC-MRVPVSSYSA-N 0 0 180.207 0.709 20 30 ACEDRN C#CCNC(=O)N(C)[C@H]1CCOC1 306425760 631171322 /nfs/dbraw/zinc/17/13/22/631171322.db2.gz JRFPJYWZJSAHIZ-QMMMGPOBSA-N 0 0 182.223 0.050 20 30 ACEDRN CC(C)(C#N)C(=O)NC1=NCCS1 306512550 631171630 /nfs/dbraw/zinc/17/16/30/631171630.db2.gz QBDWGPQSDKNCFB-UHFFFAOYSA-N 0 0 197.263 0.755 20 30 ACEDRN C#CCNC(=O)NC[C@H]1C[C@H]1C 306512412 631171633 /nfs/dbraw/zinc/17/16/33/631171633.db2.gz PPAHBEJLNVBTQN-HTQZYQBOSA-N 0 0 166.224 0.575 20 30 ACEDRN C#CCNC(=O)NC[C@@H]1C[C@@H]1C 306512415 631171641 /nfs/dbraw/zinc/17/16/41/631171641.db2.gz PPAHBEJLNVBTQN-YUMQZZPRSA-N 0 0 166.224 0.575 20 30 ACEDRN O=C(COc1ccc(F)cc1)NO 115680104 631171839 /nfs/dbraw/zinc/17/18/39/631171839.db2.gz SPFNNZGLHWHHLL-UHFFFAOYSA-N 0 0 185.154 0.710 20 30 ACEDRN CCC(=O)N[C@H]1C[C@H](NCC#N)C1 1019898174 631172157 /nfs/dbraw/zinc/17/21/57/631172157.db2.gz OMSPUXPZHBWGII-ZKCHVHJHSA-N 0 0 181.239 0.157 20 30 ACEDRN C=CCSc1nnc(C)n1N 20842431 631172313 /nfs/dbraw/zinc/17/23/13/631172313.db2.gz YQTMRLCYSYMQDG-UHFFFAOYSA-N 0 0 170.241 0.578 20 30 ACEDRN CCC(=O)N1CC[C@H](NCC#N)C1 1018377124 631172484 /nfs/dbraw/zinc/17/24/84/631172484.db2.gz NQZHVKDOBYYTNE-QMMMGPOBSA-N 0 0 181.239 0.110 20 30 ACEDRN CCCC(=O)N1CC[C@H](NCC#N)C1 1018416358 631172530 /nfs/dbraw/zinc/17/25/30/631172530.db2.gz VTGVMOYEPROAED-VIFPVBQESA-N 0 0 195.266 0.501 20 30 ACEDRN C[C@H]1C[C@@H]1/C(N)=N/O 83804801 524837784 /nfs/dbraw/zinc/83/77/84/524837784.db2.gz XQKKCWTWUNYJPD-IMJSIDKUSA-N 0 0 114.148 0.389 20 30 ACEDRN C[C@H]1C[C@H]1/C(N)=N/O 83804805 524947173 /nfs/dbraw/zinc/94/71/73/524947173.db2.gz XQKKCWTWUNYJPD-IUYQGCFVSA-N 0 0 114.148 0.389 20 30 ACEDRN COc1ncncc1C#N 39053582 525084018 /nfs/dbraw/zinc/08/40/18/525084018.db2.gz HSQQKBNITPQFKV-UHFFFAOYSA-N 0 0 135.126 0.357 20 30 ACEDRN C[C@@H]1C[C@@H]1/C(N)=N/O 83804799 525298973 /nfs/dbraw/zinc/29/89/73/525298973.db2.gz XQKKCWTWUNYJPD-DMTCNVIQSA-N 0 0 114.148 0.389 20 30 ACEDRN C[C@@H]1C[C@H]1/C(N)=N/O 83804803 525472347 /nfs/dbraw/zinc/47/23/47/525472347.db2.gz XQKKCWTWUNYJPD-QWWZWVQMSA-N 0 0 114.148 0.389 20 30 ACEDRN C=CCNC(=S)NCCCO 5517608 1224162647 /nfs/dbraw/zinc/16/26/47/1224162647.db2.gz PJKIGTHJHHUQOL-UHFFFAOYSA-N 0 0 174.269 0.019 20 30 ACEDRN Cc1nn(C)c(C)c1C(=O)NO 20216183 1224164982 /nfs/dbraw/zinc/16/49/82/1224164982.db2.gz FEKABQUTEVJXOE-UHFFFAOYSA-N 0 0 169.184 0.156 20 30 ACEDRN CN(CCC#N)C(=O)c1cnn(C)c1 20216120 1224164992 /nfs/dbraw/zinc/16/49/92/1224164992.db2.gz LWZJKZZHBOQDHI-UHFFFAOYSA-N 0 0 192.222 0.406 20 30 ACEDRN C#CCN[C@@H](C(=O)OCC)C1CC1 51965600 1224170343 /nfs/dbraw/zinc/17/03/43/1224170343.db2.gz YOVHNVBGRSFXFE-SECBINFHSA-N 0 0 181.235 0.551 20 30 ACEDRN C#CCN[C@H](C(=O)OCC)C1CC1 51965602 1224170604 /nfs/dbraw/zinc/17/06/04/1224170604.db2.gz YOVHNVBGRSFXFE-VIFPVBQESA-N 0 0 181.235 0.551 20 30 ACEDRN CN(Cc1nccn1C)C(=O)CC#N 62255342 1224171929 /nfs/dbraw/zinc/17/19/29/1224171929.db2.gz KCBWHVSLLKMBKZ-UHFFFAOYSA-N 0 0 192.222 0.292 20 30 ACEDRN C=CCNC(=O)c1c(C)cc[nH]c1=O 62617970 1224172507 /nfs/dbraw/zinc/17/25/07/1224172507.db2.gz MFHGDPSHWVMFRE-UHFFFAOYSA-N 0 0 192.218 0.599 20 30 ACEDRN CCOCn1cc(C#N)cn1 62701611 1224172737 /nfs/dbraw/zinc/17/27/37/1224172737.db2.gz ITGSMUPWBKGVRK-UHFFFAOYSA-N 0 0 151.169 0.749 20 30 ACEDRN C=C(C)Cn1c(=O)ccn(CC)c1=O 82614953 1224177917 /nfs/dbraw/zinc/17/79/17/1224177917.db2.gz POIZHAZVSHWQJC-UHFFFAOYSA-N 0 0 194.234 0.606 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CCO[C@@H]1C 86761135 1224179373 /nfs/dbraw/zinc/17/93/73/1224179373.db2.gz AILZLRZLGAJJBF-BDAKNGLRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CCO[C@@H]1C 86761131 1224179449 /nfs/dbraw/zinc/17/94/49/1224179449.db2.gz AILZLRZLGAJJBF-RKDXNWHRSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@@H]1C 86761127 1224179623 /nfs/dbraw/zinc/17/96/23/1224179623.db2.gz YJSGEHPEZQZQSA-SFYZADRCSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@@H]1CCO[C@H]1C 86761133 1224179697 /nfs/dbraw/zinc/17/96/97/1224179697.db2.gz AILZLRZLGAJJBF-DTWKUNHWSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CC(C)(C)NC(=O)[C@H]1CCO[C@H]1C 86761137 1224179720 /nfs/dbraw/zinc/17/97/20/1224179720.db2.gz AILZLRZLGAJJBF-IUCAKERBSA-N 0 0 195.262 0.939 20 30 ACEDRN C#CCNC(=O)[C@H]1CCO[C@H]1C 86761129 1224179920 /nfs/dbraw/zinc/17/99/20/1224179920.db2.gz YJSGEHPEZQZQSA-YUMQZZPRSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)[C@@H]1CCO[C@@H]1C 86761123 1224179928 /nfs/dbraw/zinc/17/99/28/1224179928.db2.gz YJSGEHPEZQZQSA-HTQZYQBOSA-N 0 0 167.208 0.161 20 30 ACEDRN C#CCNC(=O)CCCOCC 88046590 1224181421 /nfs/dbraw/zinc/18/14/21/1224181421.db2.gz JOIJLYJAFOMBFD-UHFFFAOYSA-N 0 0 169.224 0.553 20 30 ACEDRN C#CCNC(=O)C[C@H]1CCCO1 88046531 1224181437 /nfs/dbraw/zinc/18/14/37/1224181437.db2.gz XYSLIHPQLWNPEN-MRVPVSSYSA-N 0 0 167.208 0.305 20 30 ACEDRN C[C@@H](Oc1ccccc1)C(=O)NO 143155325 1224187291 /nfs/dbraw/zinc/18/72/91/1224187291.db2.gz IJLNBVZORPQTHP-SSDOTTSWSA-N 0 0 181.191 0.959 20 30 ACEDRN C[C@H](Oc1ccccc1)C(=O)NO 143155533 1224187528 /nfs/dbraw/zinc/18/75/28/1224187528.db2.gz IJLNBVZORPQTHP-ZETCQYMHSA-N 0 0 181.191 0.959 20 30 ACEDRN COCC1=CCN(C(=O)CC#N)CC1 158943095 1224190257 /nfs/dbraw/zinc/19/02/57/1224190257.db2.gz ZRVFVIUGZHRLLK-UHFFFAOYSA-N 0 0 194.234 0.705 20 30 ACEDRN CC#CCNC(=O)c1cccc(F)n1 160764516 1224192198 /nfs/dbraw/zinc/19/21/98/1224192198.db2.gz QIRYLXOEDBSNJU-UHFFFAOYSA-N 0 0 192.193 0.974 20 30 ACEDRN CCn1nccc1CNCCC#N 164828907 1224194943 /nfs/dbraw/zinc/19/49/43/1224194943.db2.gz RICCIWUBAKMAEX-UHFFFAOYSA-N 0 0 178.239 0.906 20 30 ACEDRN C=CCNC(=O)CC1COC1 170242882 1224202179 /nfs/dbraw/zinc/20/21/79/1224202179.db2.gz KARJNIJFVUTFDZ-UHFFFAOYSA-N 0 0 155.197 0.325 20 30 ACEDRN N#CCCN1CCN(CC#N)CC1 201359909 1224211497 /nfs/dbraw/zinc/21/14/97/1224211497.db2.gz NCVIALOSAXPBBW-UHFFFAOYSA-N 0 0 178.239 0.041 20 30 ACEDRN CC#CC(=O)N1CCN(C(C)C)CC1 220469085 1224225824 /nfs/dbraw/zinc/22/58/24/1224225824.db2.gz RJIVSAKUYSCONM-UHFFFAOYSA-N 0 0 194.278 0.562 20 30 ACEDRN CC(C)(C#N)C(=O)NCCCCO 232489473 1224233822 /nfs/dbraw/zinc/23/38/22/1224233822.db2.gz WOXNSXFPNAIMPC-UHFFFAOYSA-N 0 0 184.239 0.425 20 30 ACEDRN COC1(C#N)CC1 234573291 1224234859 /nfs/dbraw/zinc/23/48/59/1224234859.db2.gz NLTMEHUHNURKRG-UHFFFAOYSA-N 0 0 97.117 0.689 20 30 ACEDRN N#Cc1ccc(C(=O)OCCO)cc1 232693111 1224234940 /nfs/dbraw/zinc/23/49/40/1224234940.db2.gz LKDXWJZOVLYLGN-UHFFFAOYSA-N 0 0 191.186 0.707 20 30 ACEDRN Cc1ccc(C(=O)C(=O)NO)cc1 232680827 1224235483 /nfs/dbraw/zinc/23/54/83/1224235483.db2.gz JGCHAMQGTJHSKH-UHFFFAOYSA-N 0 0 179.175 0.683 20 30 ACEDRN CC(C)[C@@H](C#N)NC(=O)C(F)F 232747208 1224235520 /nfs/dbraw/zinc/23/55/20/1224235520.db2.gz ORWMKPGHTDBUKS-RXMQYKEDSA-N 0 0 176.166 0.916 20 30 ACEDRN C#CCNC(=O)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C 252681400 1224240291 /nfs/dbraw/zinc/24/02/91/1224240291.db2.gz HSQZTCXAQPJTGS-KATARQTJSA-N 0 0 195.262 0.795 20 30 ACEDRN C#CCNC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C 252681398 1224240321 /nfs/dbraw/zinc/24/03/21/1224240321.db2.gz HSQZTCXAQPJTGS-JXUBOQSCSA-N 0 0 195.262 0.795 20 30 ACEDRN C#CCNC(=O)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C 252681396 1224240385 /nfs/dbraw/zinc/24/03/85/1224240385.db2.gz HSQZTCXAQPJTGS-IMSYWVGJSA-N 0 0 195.262 0.795 20 30 ACEDRN C(=Nn1cnnc1)c1ccccn1 254519506 1224240903 /nfs/dbraw/zinc/24/09/03/1224240903.db2.gz JNYAGRACSHHMGP-UHFFFAOYSA-N 0 0 173.179 0.555 20 30 ACEDRN CC#CCOC(=O)c1nccnc1N 306152800 1224243836 /nfs/dbraw/zinc/24/38/36/1224243836.db2.gz FBEXFKJNAAUUHL-UHFFFAOYSA-N 0 0 191.190 0.239 20 30 ACEDRN N#CCC(=O)NCC1=CCCOC1 306183801 1224245443 /nfs/dbraw/zinc/24/54/43/1224245443.db2.gz CDUGHSYKAMSMAX-UHFFFAOYSA-N 0 0 180.207 0.363 20 30 ACEDRN N#CCNC(=O)/C=C/c1nccs1 306187953 1224245675 /nfs/dbraw/zinc/24/56/75/1224245675.db2.gz BLVAFMRGWISRQU-OWOJBTEDSA-N 0 0 193.231 0.796 20 30 ACEDRN CC#CCNc1cc(C)nc(CO)n1 306189319 1224245844 /nfs/dbraw/zinc/24/58/44/1224245844.db2.gz DBYJWSXMDFGHKW-UHFFFAOYSA-N 0 0 191.234 0.713 20 30 ACEDRN C#CCONC(=O)C=C(C)C 306181724 1224246277 /nfs/dbraw/zinc/24/62/77/1224246277.db2.gz RFGNIIBEQWSESI-UHFFFAOYSA-N 0 0 153.181 0.634 20 30 ACEDRN C[C@@H](C#N)NC(=O)C[C@H]1CCOC1 306192179 1224246936 /nfs/dbraw/zinc/24/69/36/1224246936.db2.gz SBRRMOISYOBTOS-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C=C(C)CNC(=O)[C@]1(F)CCOC1 306220837 1224248630 /nfs/dbraw/zinc/24/86/30/1224248630.db2.gz OVOZDXOSHRTVDS-VIFPVBQESA-N 0 0 187.214 0.807 20 30 ACEDRN C#C[C@@H](C)NC(=O)c1cnc(C)[nH]1 306354875 1224256734 /nfs/dbraw/zinc/25/67/34/1224256734.db2.gz JGBYJUOXPYUIFF-ZCFIWIBFSA-N 0 0 177.207 0.470 20 30 ACEDRN C[C@H]1C[C@H](C(=O)NO)CCO1 306269494 1224249374 /nfs/dbraw/zinc/24/93/74/1224249374.db2.gz MNBBKKQOPVZNOX-NTSWFWBYSA-N 0 0 159.185 0.307 20 30 ACEDRN C[C@H]1C[C@@H](C(=O)NO)CCO1 306269500 1224249390 /nfs/dbraw/zinc/24/93/90/1224249390.db2.gz MNBBKKQOPVZNOX-WDSKDSINSA-N 0 0 159.185 0.307 20 30 ACEDRN O=C(NO)c1occ2c1CCOC2 306265330 1224249480 /nfs/dbraw/zinc/24/94/80/1224249480.db2.gz BAMJHXOKUCNTPO-UHFFFAOYSA-N 0 0 183.163 0.471 20 30 ACEDRN C[C@@H]1C[C@H](C(=O)NO)CCO1 306269496 1224249507 /nfs/dbraw/zinc/24/95/07/1224249507.db2.gz MNBBKKQOPVZNOX-PHDIDXHHSA-N 0 0 159.185 0.307 20 30 ACEDRN C[C@@H]1C[C@@H](C(=O)NO)CCO1 306269498 1224249749 /nfs/dbraw/zinc/24/97/49/1224249749.db2.gz MNBBKKQOPVZNOX-RITPCOANSA-N 0 0 159.185 0.307 20 30 ACEDRN COC(=O)c1ccc(C(=O)NO)o1 306285483 1224251015 /nfs/dbraw/zinc/25/10/15/1224251015.db2.gz CLSZVYUTYSBNTL-UHFFFAOYSA-N 0 0 185.135 0.185 20 30 ACEDRN C=C[C@H](C)NC(=O)[C@]1(F)CCOC1 306345039 1224255501 /nfs/dbraw/zinc/25/55/01/1224255501.db2.gz ORVQNLGKISKQAZ-CBAPKCEASA-N 0 0 187.214 0.806 20 30 ACEDRN C#C[C@H](C)NC(=O)c1cnc(C)[nH]1 306354874 1224256438 /nfs/dbraw/zinc/25/64/38/1224256438.db2.gz JGBYJUOXPYUIFF-LURJTMIESA-N 0 0 177.207 0.470 20 30 ACEDRN N#CC1(C(=O)N2CCC2)CCOCC1 306352825 1224256493 /nfs/dbraw/zinc/25/64/93/1224256493.db2.gz ADRWHZDTRYPBBE-UHFFFAOYSA-N 0 0 194.234 0.539 20 30 ACEDRN O=C(NO)[C@H]1CC12CCOCC2 306404739 1224257283 /nfs/dbraw/zinc/25/72/83/1224257283.db2.gz VKDQPCSVBYRUKP-ZCFIWIBFSA-N 0 0 171.196 0.309 20 30 ACEDRN O=C(NO)[C@@H]1CC12CCOCC2 306404738 1224257510 /nfs/dbraw/zinc/25/75/10/1224257510.db2.gz VKDQPCSVBYRUKP-LURJTMIESA-N 0 0 171.196 0.309 20 30 ACEDRN C#CCNC(=O)/C=C/c1nccs1 306428973 1224257973 /nfs/dbraw/zinc/25/79/73/1224257973.db2.gz NRHUKDIZTZJDID-ONEGZZNKSA-N 0 0 192.243 0.906 20 30 ACEDRN C[C@H](O)C(=O)N1CCC(C#N)CC1 306429155 1224258167 /nfs/dbraw/zinc/25/81/67/1224258167.db2.gz OGGFFGKIOZMLOV-ZETCQYMHSA-N 0 0 182.223 0.129 20 30 ACEDRN CC(C)n1cc(C(=O)NO)cn1 306429117 1224258355 /nfs/dbraw/zinc/25/83/55/1224258355.db2.gz OBYWXPVNIPDNJP-UHFFFAOYSA-N 0 0 169.184 0.583 20 30 ACEDRN C[C@H]1[C@@H](CO)CCN1C(=O)CC#N 306439327 1224259338 /nfs/dbraw/zinc/25/93/38/1224259338.db2.gz HEJGCBBOFYZSEI-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H]1[C@H](CO)CCN1C(=O)CC#N 306439330 1224259458 /nfs/dbraw/zinc/25/94/58/1224259458.db2.gz HEJGCBBOFYZSEI-YUMQZZPRSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1[C@H](CO)CCN1C(=O)CC#N 306439329 1224259582 /nfs/dbraw/zinc/25/95/82/1224259582.db2.gz HEJGCBBOFYZSEI-SFYZADRCSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@@H]1[C@@H](CO)CCN1C(=O)CC#N 306439325 1224260264 /nfs/dbraw/zinc/26/02/64/1224260264.db2.gz HEJGCBBOFYZSEI-HTQZYQBOSA-N 0 0 182.223 0.129 20 30 ACEDRN C[C@H](C#N)NC(=O)[C@]1(C)CCOC1 306496211 1224262685 /nfs/dbraw/zinc/26/26/85/1224262685.db2.gz DAPWOWIFCJZTHT-VXNVDRBHSA-N 0 0 182.223 0.441 20 30 ACEDRN CC#CCNC(=O)c1noc(C)n1 306496586 1224262739 /nfs/dbraw/zinc/26/27/39/1224262739.db2.gz XTPDICGBQXDCJQ-UHFFFAOYSA-N 0 0 179.179 0.131 20 30 ACEDRN C[C@@]1(C(=O)OCC#N)CCOC1 306529591 1224264979 /nfs/dbraw/zinc/26/49/79/1224264979.db2.gz IOKSQFRXFVNDPL-MRVPVSSYSA-N 0 0 169.180 0.480 20 30 ACEDRN CCCn1cc(C(=O)NO)cn1 306534151 1224265869 /nfs/dbraw/zinc/26/58/69/1224265869.db2.gz KRLGWXXYWXAHOB-UHFFFAOYSA-N 0 0 169.184 0.412 20 30 ACEDRN C#CCOC(=O)c1ccccn1 306628655 1224269371 /nfs/dbraw/zinc/26/93/71/1224269371.db2.gz BWSDZPLLHUIWLT-UHFFFAOYSA-N 0 0 161.160 0.872 20 30 ACEDRN C#CCOC(=O)[C@@]1(F)CCOC1 306647890 1224270533 /nfs/dbraw/zinc/27/05/33/1224270533.db2.gz PQMWYLOHFRFIGZ-MRVPVSSYSA-N 0 0 172.155 0.291 20 30 ACEDRN N#CCC(=O)N1CCc2n[nH]cc2C1 306659668 1224271136 /nfs/dbraw/zinc/27/11/36/1224271136.db2.gz PJEFFTVCGJSIOQ-UHFFFAOYSA-N 0 0 190.206 0.208 20 30 ACEDRN N#CCC(=O)N1CCc2c[nH]nc2C1 306663894 1224271198 /nfs/dbraw/zinc/27/11/98/1224271198.db2.gz WKFOLRCOYUVHBI-UHFFFAOYSA-N 0 0 190.206 0.208 20 30 ACEDRN CN(CC#N)Cn1ccsc1=O 306798434 1224273840 /nfs/dbraw/zinc/27/38/40/1224273840.db2.gz LWWMDFARISJBPT-UHFFFAOYSA-N 0 0 183.236 0.323 20 30 ACEDRN C#CCONC(=O)c1cncc(O)c1 307066637 1224274772 /nfs/dbraw/zinc/27/47/72/1224274772.db2.gz UGOILWJTWMQQMU-UHFFFAOYSA-N 0 0 192.174 0.082 20 30 ACEDRN Cc1nccc(C(=O)OCC#N)n1 307067970 1224274938 /nfs/dbraw/zinc/27/49/38/1224274938.db2.gz LUJWCGLJRFIPEW-UHFFFAOYSA-N 0 0 177.163 0.465 20 30 ACEDRN C=C(CO)C(=O)N1CCC(C)CC1 307069854 1224275138 /nfs/dbraw/zinc/27/51/38/1224275138.db2.gz UTOGEHKUMBRVOL-UHFFFAOYSA-N 0 0 183.251 0.793 20 30 ACEDRN C#CCOC(=O)c1nccs1 307071510 1224275429 /nfs/dbraw/zinc/27/54/29/1224275429.db2.gz XFIYWJORDXDCCZ-UHFFFAOYSA-N 0 0 167.189 0.933 20 30 ACEDRN C#CCC(C)(C)C(=O)N1CC(O)C1 307104357 1224276485 /nfs/dbraw/zinc/27/64/85/1224276485.db2.gz XAUQVJKZCWSGEI-UHFFFAOYSA-N 0 0 181.235 0.239 20 30 ACEDRN C[C@H]1C[C@@H](O)CN(C(=O)CC#N)C1 307122997 1224277245 /nfs/dbraw/zinc/27/72/45/1224277245.db2.gz NFZYMZSRYOIJHX-JGVFFNPUSA-N 0 0 182.223 0.129 20 30 ACEDRN C#CC(=O)N1CCC[C@H]2C[C@H]21 307146664 1224277671 /nfs/dbraw/zinc/27/76/71/1224277671.db2.gz NLSNWVXCXVQQAS-JGVFFNPUSA-N 0 0 149.193 0.631 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@H](O)C(C)(C)C 307145933 1224277902 /nfs/dbraw/zinc/27/79/02/1224277902.db2.gz NBPVMKBEFAAWIH-HTQZYQBOSA-N 0 0 183.251 0.531 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@H](O)C(C)(C)C 307145934 1224278118 /nfs/dbraw/zinc/27/81/18/1224278118.db2.gz NBPVMKBEFAAWIH-JGVFFNPUSA-N 0 0 183.251 0.531 20 30 ACEDRN C#CC(=O)NC[C@@H](C)c1nccs1 307144797 1224278124 /nfs/dbraw/zinc/27/81/24/1224278124.db2.gz LYFXLVQZGWPAII-SSDOTTSWSA-N 0 0 194.259 0.996 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@H](O)C(C)(C)C 307145936 1224278131 /nfs/dbraw/zinc/27/81/31/1224278131.db2.gz NBPVMKBEFAAWIH-YUMQZZPRSA-N 0 0 183.251 0.531 20 30 ACEDRN Cc1nc([C@@H](C)NCC#N)no1 307185610 1224279367 /nfs/dbraw/zinc/27/93/67/1224279367.db2.gz SIVDNBLBJSGKEA-RXMQYKEDSA-N 0 0 166.184 0.552 20 30 ACEDRN C#CCNC(=S)NC(C)(C)CF 307185629 1224279925 /nfs/dbraw/zinc/27/99/25/1224279925.db2.gz SKLXYCAOXHSLST-UHFFFAOYSA-N 0 0 188.271 0.832 20 30 ACEDRN Cc1nc([C@H](C)NCC#N)no1 307185611 1224279954 /nfs/dbraw/zinc/27/99/54/1224279954.db2.gz SIVDNBLBJSGKEA-YFKPBYRVSA-N 0 0 166.184 0.552 20 30 ACEDRN N#CCCCC(=O)NC1=NCCS1 307180242 1224280081 /nfs/dbraw/zinc/28/00/81/1224280081.db2.gz LGSDDTZQYNEGIK-UHFFFAOYSA-N 0 0 197.263 0.899 20 30 ACEDRN C/C=C/C(=O)N1CC(O)(CC#N)C1 307176476 1224280087 /nfs/dbraw/zinc/28/00/87/1224280087.db2.gz HDFPFNSJHCJOMQ-NSCUHMNNSA-N 0 0 180.207 0.049 20 30 ACEDRN C#CCCN[C@]1(C)CCOC1=O 307304611 1224282252 /nfs/dbraw/zinc/28/22/52/1224282252.db2.gz WMVOCPOGFULQSM-SECBINFHSA-N 0 0 167.208 0.305 20 30 ACEDRN C[C@@H]1C[C@@H](CO)CN(C(=O)CC#N)C1 307350060 1224283143 /nfs/dbraw/zinc/28/31/43/1224283143.db2.gz SPOHIVSBHKPAAP-RKDXNWHRSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H]1C[C@@H](CO)CN(C(=O)CC#N)C1 307350058 1224283199 /nfs/dbraw/zinc/28/31/99/1224283199.db2.gz SPOHIVSBHKPAAP-DTWKUNHWSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@H]1C[C@H](CO)CN(C(=O)CC#N)C1 307350059 1224283422 /nfs/dbraw/zinc/28/34/22/1224283422.db2.gz SPOHIVSBHKPAAP-IUCAKERBSA-N 0 0 196.250 0.377 20 30 ACEDRN C[C@@H]1C[C@H](CO)CN(C(=O)CC#N)C1 307350057 1224283581 /nfs/dbraw/zinc/28/35/81/1224283581.db2.gz SPOHIVSBHKPAAP-BDAKNGLRSA-N 0 0 196.250 0.377 20 30 ACEDRN CC1(NC(=O)NCCC#N)CC1 307613616 1224288492 /nfs/dbraw/zinc/28/84/92/1224288492.db2.gz JVKWLMYGPODLAT-UHFFFAOYSA-N 0 0 167.212 0.752 20 30 ACEDRN CC(=O)N1CC[C@@H](NCC#N)[C@@H](C)C1 307455664 1224283922 /nfs/dbraw/zinc/28/39/22/1224283922.db2.gz XMZKVOCLQRCEBQ-WCBMZHEXSA-N 0 0 195.266 0.356 20 30 ACEDRN C=C(CO)C(=O)N[C@@H]1CCC1(C)C 307458984 1224283964 /nfs/dbraw/zinc/28/39/64/1224283964.db2.gz ALTMZHYYIYPTDP-MRVPVSSYSA-N 0 0 183.251 0.840 20 30 ACEDRN CC(=O)N1CC[C@H](NCC#N)[C@H](C)C1 307455663 1224283989 /nfs/dbraw/zinc/28/39/89/1224283989.db2.gz XMZKVOCLQRCEBQ-SCZZXKLOSA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N1CC[C@@H](NCC#N)[C@H](C)C1 307455662 1224284260 /nfs/dbraw/zinc/28/42/60/1224284260.db2.gz XMZKVOCLQRCEBQ-PSASIEDQSA-N 0 0 195.266 0.356 20 30 ACEDRN CC(=O)N1CC[C@H](NCC#N)[C@@H](C)C1 307455665 1224284582 /nfs/dbraw/zinc/28/45/82/1224284582.db2.gz XMZKVOCLQRCEBQ-WPRPVWTQSA-N 0 0 195.266 0.356 20 30 ACEDRN Cn1cc([C@@H]2C[C@H]2C(=O)NO)cn1 307468683 1224285109 /nfs/dbraw/zinc/28/51/09/1224285109.db2.gz MMNOTZDDQXIEMB-NKWVEPMBSA-N 0 0 181.195 0.029 20 30 ACEDRN C#CC(=O)N1CCOC(C)(C)[C@@H]1C 307555286 1224287868 /nfs/dbraw/zinc/28/78/68/1224287868.db2.gz SYGNMYXVECQGDS-QMMMGPOBSA-N 0 0 181.235 0.646 20 30 ACEDRN N#CCN1CC[C@H](n2cncn2)C1 307612637 1224288482 /nfs/dbraw/zinc/28/84/82/1224288482.db2.gz IMCUWMIMMJMTRC-QMMMGPOBSA-N 0 0 177.211 0.048 20 30 ACEDRN N#CCCCC(=O)NCC#N 307613123 1224288665 /nfs/dbraw/zinc/28/86/65/1224288665.db2.gz LESMNGAELWVZPK-UHFFFAOYSA-N 0 0 151.169 0.320 20 30 ACEDRN N#CCN1CC[C@@H](n2cncn2)C1 307612636 1224288677 /nfs/dbraw/zinc/28/86/77/1224288677.db2.gz IMCUWMIMMJMTRC-MRVPVSSYSA-N 0 0 177.211 0.048 20 30 ACEDRN N#CCC(=O)NCCC(F)F 307619292 1224289143 /nfs/dbraw/zinc/28/91/43/1224289143.db2.gz XASHEYKTUVRLPH-UHFFFAOYSA-N 0 0 162.139 0.671 20 30 ACEDRN C[C@H](C#N)CNC(=O)C1=COCC1 307681028 1224290230 /nfs/dbraw/zinc/29/02/30/1224290230.db2.gz PKUIHJIBUFVOQQ-SSDOTTSWSA-N 0 0 180.207 0.566 20 30 ACEDRN C[C@@H](C#N)CNC(=O)C1=COCC1 307681039 1224290317 /nfs/dbraw/zinc/29/03/17/1224290317.db2.gz PKUIHJIBUFVOQQ-ZETCQYMHSA-N 0 0 180.207 0.566 20 30 ACEDRN O=C(NO)c1cc(C2CC2)no1 307680663 1224290328 /nfs/dbraw/zinc/29/03/28/1224290328.db2.gz OWGNQILVNOYHEX-UHFFFAOYSA-N 0 0 168.152 0.671 20 30 ACEDRN N#CCCNC(=O)[C@@]1(F)CCOC1 307758815 1224291585 /nfs/dbraw/zinc/29/15/85/1224291585.db2.gz PWBLMYOKFWRLDI-MRVPVSSYSA-N 0 0 186.186 0.145 20 30 ACEDRN N#CCCNC(=O)[C@]1(F)CCOC1 307758816 1224292024 /nfs/dbraw/zinc/29/20/24/1224292024.db2.gz PWBLMYOKFWRLDI-QMMMGPOBSA-N 0 0 186.186 0.145 20 30 ACEDRN CON=Cc1csnn1 307831017 1224292547 /nfs/dbraw/zinc/29/25/47/1224292547.db2.gz ULYLGJSMECRAHU-UHFFFAOYSA-N 0 0 143.171 0.518 20 30 ACEDRN CCCCN1CC(O)(CC#N)C1 308034646 1224293256 /nfs/dbraw/zinc/29/32/56/1224293256.db2.gz KACUJIVQHRRKEJ-UHFFFAOYSA-N 0 0 168.240 0.747 20 30 ACEDRN C=C[C@@H](COC)NC(=O)/C=C/C 307995704 1224293539 /nfs/dbraw/zinc/29/35/39/1224293539.db2.gz WCLNZKAVLZXBDX-JQTRYQTASA-N 0 0 169.224 0.880 20 30 ACEDRN C[C@H](C#N)OCCn1cncn1 308023069 1224293594 /nfs/dbraw/zinc/29/35/94/1224293594.db2.gz VQKPSFHDEAGWIE-SSDOTTSWSA-N 0 0 166.184 0.207 20 30 ACEDRN C[C@@H](C#N)OCCn1cncn1 308023070 1224293678 /nfs/dbraw/zinc/29/36/78/1224293678.db2.gz VQKPSFHDEAGWIE-ZETCQYMHSA-N 0 0 166.184 0.207 20 30 ACEDRN CC(C)CC(N)=NO[C@@H](C)C(N)=O 308133749 1224294899 /nfs/dbraw/zinc/29/48/99/1224294899.db2.gz CWRBZIGATFQANS-LURJTMIESA-N 0 0 187.243 0.195 20 30 ACEDRN CCON=CC(C)(C)S(C)(=O)=O 308146745 1224295168 /nfs/dbraw/zinc/29/51/68/1224295168.db2.gz KOXQJUUCCVMETL-UHFFFAOYSA-N 0 0 193.268 0.832 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1C[C@@H]1C 308266143 1224297185 /nfs/dbraw/zinc/29/71/85/1224297185.db2.gz PNSQNAJNVMANDL-YIZRAAEISA-N 0 0 183.251 0.960 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@H]1C[C@H]1C 308266141 1224297288 /nfs/dbraw/zinc/29/72/88/1224297288.db2.gz PNSQNAJNVMANDL-HLTSFMKQSA-N 0 0 183.251 0.960 20 30 ACEDRN C=C[C@H](COC)NC(=O)[C@@H]1C[C@H]1C 308266142 1224297329 /nfs/dbraw/zinc/29/73/29/1224297329.db2.gz PNSQNAJNVMANDL-IWSPIJDZSA-N 0 0 183.251 0.960 20 30 ACEDRN CC[C@@H](CO)C(=O)N(C)CCC#N 308326513 1224298227 /nfs/dbraw/zinc/29/82/27/1224298227.db2.gz FPZGQLUUPJFQRO-QMMMGPOBSA-N 0 0 184.239 0.377 20 30 ACEDRN C#CCN(CC1CC1)C(=O)[C@@H](C)O 308368099 1224299160 /nfs/dbraw/zinc/29/91/60/1224299160.db2.gz JBQDDVHKRXVGJK-MRVPVSSYSA-N 0 0 181.235 0.239 20 30 ACEDRN Cc1cc(C=Nn2cnnc2)sn1 308387011 1224299428 /nfs/dbraw/zinc/29/94/28/1224299428.db2.gz VEUWXJYURJIPEX-UHFFFAOYSA-N 0 0 193.235 0.925 20 30 ACEDRN Cc1n[nH]cc1C=Nn1cnnc1 308389558 1224299607 /nfs/dbraw/zinc/29/96/07/1224299607.db2.gz XEEFCOWINFFRAB-UHFFFAOYSA-N 0 0 176.183 0.192 20 30 ACEDRN Cc1ncsc1C=Nn1cnnc1 308390226 1224299849 /nfs/dbraw/zinc/29/98/49/1224299849.db2.gz XUXRXXRKAJSLDN-UHFFFAOYSA-N 0 0 193.235 0.925 20 30 ACEDRN C=CCN(C)C(=O)[C@@]1(F)CCOC1 308502518 1224300541 /nfs/dbraw/zinc/30/05/41/1224300541.db2.gz XORDUXDXLUYJOG-SECBINFHSA-N 0 0 187.214 0.759 20 30 ACEDRN COC(=O)[C@H]1CCC[C@H]1NCC#N 308503605 1224300558 /nfs/dbraw/zinc/30/05/58/1224300558.db2.gz YDNBEKRHCFHUCW-JGVFFNPUSA-N 0 0 182.223 0.441 20 30 ACEDRN C=CCC[C@@H](CO)NC(=O)NC1CC1 316217009 1224301464 /nfs/dbraw/zinc/30/14/64/1224301464.db2.gz BFJBQRCMHDRIGA-VIFPVBQESA-N 0 0 198.266 0.775 20 30 ACEDRN C=CCC[C@H](CO)NC(=O)NC1CC1 316216993 1224301595 /nfs/dbraw/zinc/30/15/95/1224301595.db2.gz BFJBQRCMHDRIGA-SECBINFHSA-N 0 0 198.266 0.775 20 30 ACEDRN COCC(=O)NCC(C)(C)CC#N 315588834 1224301848 /nfs/dbraw/zinc/30/18/48/1224301848.db2.gz LZNISJOJEVCNKA-UHFFFAOYSA-N 0 0 184.239 0.689 20 30 ACEDRN CC(C)(CC#N)CNS(C)(=O)=O 315672648 1224301961 /nfs/dbraw/zinc/30/19/61/1224301961.db2.gz KNZMONFKTUPDOP-UHFFFAOYSA-N 0 0 190.268 0.475 20 30 ACEDRN C#CCOCn1nccc1[N+](=O)[O-] 378805142 1224304810 /nfs/dbraw/zinc/30/48/10/1224304810.db2.gz XKDOABZVDLCUSA-UHFFFAOYSA-N 0 0 181.151 0.399 20 30 ACEDRN COCC(C)=Nn1cnnc1 378974861 1224306787 /nfs/dbraw/zinc/30/67/87/1224306787.db2.gz MYNBWSAJOXKGAU-UHFFFAOYSA-N 0 0 154.173 0.149 20 30 ACEDRN N#CCCCNC(=O)CSCC#N 379374722 1224309307 /nfs/dbraw/zinc/30/93/07/1224309307.db2.gz NKNFOHLNFBNCKV-UHFFFAOYSA-N 0 0 197.263 0.663 20 30 ACEDRN C#CCN(C(=O)NC1CC1)C1CC1 379372586 1224310137 /nfs/dbraw/zinc/31/01/37/1224310137.db2.gz JRCYCERJFOPERX-UHFFFAOYSA-N 0 0 178.235 0.956 20 30 ACEDRN C=C[C@H](COC)NC(=O)N(C)OC 379397328 1224312996 /nfs/dbraw/zinc/31/29/96/1224312996.db2.gz DSCXVLYLOZOIMU-SSDOTTSWSA-N 0 0 188.227 0.390 20 30 ACEDRN CC[C@H](C#N)OC(=O)C(C)(C)CO 379385258 1224310548 /nfs/dbraw/zinc/31/05/48/1224310548.db2.gz SCGQTFZJEOVPHY-SSDOTTSWSA-N 0 0 185.223 0.850 20 30 ACEDRN C=C[C@H](COC)NC(=O)CCOC 379385271 1224310630 /nfs/dbraw/zinc/31/06/30/1224310630.db2.gz SCYVGTNIDZEYHM-MRVPVSSYSA-N 0 0 187.239 0.340 20 30 ACEDRN C=C[C@@H](COC)NC(=O)CCOC 379385272 1224310816 /nfs/dbraw/zinc/31/08/16/1224310816.db2.gz SCYVGTNIDZEYHM-QMMMGPOBSA-N 0 0 187.239 0.340 20 30 ACEDRN CC[C@@H](C#N)OC(=O)C(C)(C)CO 379385259 1224310831 /nfs/dbraw/zinc/31/08/31/1224310831.db2.gz SCGQTFZJEOVPHY-ZETCQYMHSA-N 0 0 185.223 0.850 20 30 ACEDRN N#CCC(=O)NCCc1ccon1 379385996 1224310883 /nfs/dbraw/zinc/31/08/83/1224310883.db2.gz VYOYZMAKTKXMBH-UHFFFAOYSA-N 0 0 179.179 0.247 20 30 ACEDRN C#CCCCCNC(=O)C=NOC 379396296 1224312042 /nfs/dbraw/zinc/31/20/42/1224312042.db2.gz CQELUSYAESIFEX-UHFFFAOYSA-N 0 0 182.223 0.538 20 30 ACEDRN C=C[C@@H](COC)NC(=O)N(C)OC 379397329 1224312072 /nfs/dbraw/zinc/31/20/72/1224312072.db2.gz DSCXVLYLOZOIMU-ZETCQYMHSA-N 0 0 188.227 0.390 20 30 ACEDRN C=C[C@@H](COC)NCc1cc[nH]n1 379398125 1224313462 /nfs/dbraw/zinc/31/34/62/1224313462.db2.gz FIEIHEXMJMVPQA-QMMMGPOBSA-N 0 0 181.239 0.700 20 30 ACEDRN C=C[C@H](COC)NCc1cc[nH]n1 379398124 1224314056 /nfs/dbraw/zinc/31/40/56/1224314056.db2.gz FIEIHEXMJMVPQA-MRVPVSSYSA-N 0 0 181.239 0.700 20 30 ACEDRN C#C[C@@H](C)N(C)CC(=O)NC(C)C 379416350 1224314805 /nfs/dbraw/zinc/31/48/05/1224314805.db2.gz RPZHTSZMNOQPBV-SECBINFHSA-N 0 0 182.267 0.465 20 30 ACEDRN CC[C@@H](C)NN=Cc1cnnn1C 379416440 1224315420 /nfs/dbraw/zinc/31/54/20/1224315420.db2.gz RTDHMXGEROAXDG-SSDOTTSWSA-N 0 0 181.243 0.537 20 30 ACEDRN C#C[C@H](C)N(C)CC(=O)NC(C)C 379416351 1224315752 /nfs/dbraw/zinc/31/57/52/1224315752.db2.gz RPZHTSZMNOQPBV-VIFPVBQESA-N 0 0 182.267 0.465 20 30 ACEDRN C[C@H](C#N)C(=O)NCCc1cn[nH]c1 379890999 1224318211 /nfs/dbraw/zinc/31/82/11/1224318211.db2.gz DYZANFXFNUCEKM-SSDOTTSWSA-N 0 0 192.222 0.228 20 30 ACEDRN C[C@@H](C#N)C(=O)NCCc1cn[nH]c1 379891002 1224318280 /nfs/dbraw/zinc/31/82/80/1224318280.db2.gz DYZANFXFNUCEKM-ZETCQYMHSA-N 0 0 192.222 0.228 20 30 ACEDRN CCC(=NNCCO)c1ccco1 382049217 1224319795 /nfs/dbraw/zinc/31/97/95/1224319795.db2.gz DDAIRPXLNKXQCQ-UHFFFAOYSA-N 0 0 182.223 0.976 20 30 ACEDRN Cc1noc(C)c1C=NNCCO 382049127 1224320047 /nfs/dbraw/zinc/32/00/47/1224320047.db2.gz DBPSUAUKLCZVEX-UHFFFAOYSA-N 0 0 183.211 0.207 20 30 ACEDRN COCC(=NNC[C@@H](C)O)C(C)C 382095456 1224321020 /nfs/dbraw/zinc/32/10/20/1224321020.db2.gz DNGTXMDVZPHOCM-MRVPVSSYSA-N 0 0 188.271 0.615 20 30 ACEDRN COCC(=NNC[C@H](C)O)C(C)C 382095458 1224321581 /nfs/dbraw/zinc/32/15/81/1224321581.db2.gz DNGTXMDVZPHOCM-QMMMGPOBSA-N 0 0 188.271 0.615 20 30 ACEDRN C=CCNC(=O)N[C@@H](CO)C(C)C 382210680 1224322509 /nfs/dbraw/zinc/32/25/09/1224322509.db2.gz LCBVYUYRHYFAKO-QMMMGPOBSA-N 0 0 186.255 0.489 20 30 ACEDRN C=CCNC(=O)N(C)Cc1nc[nH]n1 382200910 1224323655 /nfs/dbraw/zinc/32/36/55/1224323655.db2.gz JHVGAIVEVWMJJH-UHFFFAOYSA-N 0 0 195.226 0.132 20 30 ACEDRN N#CC[C@@H](O)CN(CC#N)C1CC1 388348884 1224324767 /nfs/dbraw/zinc/32/47/67/1224324767.db2.gz NNRMLDHYDBNLTB-SECBINFHSA-N 0 0 179.223 0.249 20 30 ACEDRN C[S@](=O)c1nncn1CCCC#N 388365273 1224324901 /nfs/dbraw/zinc/32/49/01/1224324901.db2.gz VGFFPEAHZIPVGL-ZDUSSCGKSA-N 0 0 198.251 0.319 20 30 ACEDRN CC[C@H](C#N)NC(=O)CC1COC1 388350703 1224325129 /nfs/dbraw/zinc/32/51/29/1224325129.db2.gz OIIVUBJISWCQBS-MRVPVSSYSA-N 0 0 182.223 0.441 20 30 ACEDRN CC[C@@H](C#N)NC(=O)CC1COC1 388350704 1224325137 /nfs/dbraw/zinc/32/51/37/1224325137.db2.gz OIIVUBJISWCQBS-QMMMGPOBSA-N 0 0 182.223 0.441 20 30 ACEDRN C[S@@](=O)c1nncn1CCCC#N 388365271 1224325611 /nfs/dbraw/zinc/32/56/11/1224325611.db2.gz VGFFPEAHZIPVGL-CYBMUJFWSA-N 0 0 198.251 0.319 20 30 ACEDRN C[C@@H](C#N)CNC(=O)CSCC#N 388722805 1224327349 /nfs/dbraw/zinc/32/73/49/1224327349.db2.gz SSRRLIIKGHLZIX-ZETCQYMHSA-N 0 0 197.263 0.519 20 30 ACEDRN C[C@H](C#N)CNC(=O)CSCC#N 388722800 1224327450 /nfs/dbraw/zinc/32/74/50/1224327450.db2.gz SSRRLIIKGHLZIX-SSDOTTSWSA-N 0 0 197.263 0.519 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@](C)(O)CCC 388812358 1224327889 /nfs/dbraw/zinc/32/78/89/1224327889.db2.gz RJLSKMBOESOCNH-WCBMZHEXSA-N 0 0 183.251 0.675 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@](C)(O)CCC 388812349 1224327757 /nfs/dbraw/zinc/32/77/57/1224327757.db2.gz RJLSKMBOESOCNH-PSASIEDQSA-N 0 0 183.251 0.675 20 30 ACEDRN C#C[C@@H](C)NC(=O)[C@@](C)(O)CCC 388812354 1224327799 /nfs/dbraw/zinc/32/77/99/1224327799.db2.gz RJLSKMBOESOCNH-SCZZXKLOSA-N 0 0 183.251 0.675 20 30 ACEDRN C#C[C@H](C)NC(=O)[C@@](C)(O)CCC 388812361 1224327819 /nfs/dbraw/zinc/32/78/19/1224327819.db2.gz RJLSKMBOESOCNH-WPRPVWTQSA-N 0 0 183.251 0.675 20 30 ACEDRN C#CCNC(=O)NCCC[C@@H](C)O 388812394 1224327830 /nfs/dbraw/zinc/32/78/30/1224327830.db2.gz RJTYYFQVADIYIW-MRVPVSSYSA-N 0 0 184.239 0.080 20 30 ACEDRN N#CCC(=O)NCCc1cnccn1 390506942 1224330496 /nfs/dbraw/zinc/33/04/96/1224330496.db2.gz QEIGROUZTDBCLZ-UHFFFAOYSA-N 0 0 190.206 0.049 20 30 ACEDRN C=C[C@@H](COC)NCc1cnn(C)n1 393211056 1224332423 /nfs/dbraw/zinc/33/24/23/1224332423.db2.gz IRONOQDQGZWTTD-QMMMGPOBSA-N 0 0 196.254 0.106 20 30 ACEDRN C=C[C@H](COC)NCc1cnn(C)n1 393211053 1224333595 /nfs/dbraw/zinc/33/35/95/1224333595.db2.gz IRONOQDQGZWTTD-MRVPVSSYSA-N 0 0 196.254 0.106 20 30 ACEDRN C#CCNC(=S)N[C@@H](C=C)COC 393715782 1224334360 /nfs/dbraw/zinc/33/43/60/1224334360.db2.gz PXPDCVSIHZIPLQ-QMMMGPOBSA-N 0 0 198.291 0.285 20 30 ACEDRN C#CCNC(=S)N[C@H](C=C)COC 393715781 1224334489 /nfs/dbraw/zinc/33/44/89/1224334489.db2.gz PXPDCVSIHZIPLQ-MRVPVSSYSA-N 0 0 198.291 0.285 20 30 ACEDRN C=Cn1cc(C=NOC)cn1 394331678 1224335226 /nfs/dbraw/zinc/33/52/26/1224335226.db2.gz RUYZFYMVSNUZNS-UHFFFAOYSA-N 0 0 151.169 0.964 20 30 ACEDRN C[C@H](CCO)CCNC(=O)CC#N 397740465 1224337541 /nfs/dbraw/zinc/33/75/41/1224337541.db2.gz KDGKRQHSBOSARU-QMMMGPOBSA-N 0 0 184.239 0.425 20 30 ACEDRN C[C@@H](CCO)CCNC(=O)[C@H](C)C#N 397741653 1224337564 /nfs/dbraw/zinc/33/75/64/1224337564.db2.gz KWLSHANWEQVSEA-RKDXNWHRSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@H](CCO)CCNC(=O)[C@H](C)C#N 397741649 1224337634 /nfs/dbraw/zinc/33/76/34/1224337634.db2.gz KWLSHANWEQVSEA-DTWKUNHWSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@@H](CCO)CCNC(=O)CC#N 397740463 1224337715 /nfs/dbraw/zinc/33/77/15/1224337715.db2.gz KDGKRQHSBOSARU-MRVPVSSYSA-N 0 0 184.239 0.425 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC[C@@H](C)CCO 397741646 1224337726 /nfs/dbraw/zinc/33/77/26/1224337726.db2.gz KWLSHANWEQVSEA-BDAKNGLRSA-N 0 0 198.266 0.671 20 30 ACEDRN C[C@H](CCO)CCNC(=O)[C@@H](C)C#N 397741651 1224337814 /nfs/dbraw/zinc/33/78/14/1224337814.db2.gz KWLSHANWEQVSEA-IUCAKERBSA-N 0 0 198.266 0.671 20 30 ACEDRN N#CCCCNC(=O)C[C@H]1CCOC1 401340441 1224341684 /nfs/dbraw/zinc/34/16/84/1224341684.db2.gz JWZZEDWDSOXENN-SECBINFHSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCNC(=O)CC[C@@H]1CCOC1 401350059 1224341697 /nfs/dbraw/zinc/34/16/97/1224341697.db2.gz OXUOBIQIYMTRNL-SECBINFHSA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCNC(=O)CC[C@H]1CCOC1 401350060 1224342291 /nfs/dbraw/zinc/34/22/91/1224342291.db2.gz OXUOBIQIYMTRNL-VIFPVBQESA-N 0 0 196.250 0.833 20 30 ACEDRN N#CCCCNC(=O)C[C@@H]1CCOC1 401340443 1224342652 /nfs/dbraw/zinc/34/26/52/1224342652.db2.gz JWZZEDWDSOXENN-VIFPVBQESA-N 0 0 196.250 0.833 20 30 ACEDRN N#Cc1nccnc1N1CC(F)(F)C1 585380290 1224345248 /nfs/dbraw/zinc/34/52/48/1224345248.db2.gz LQMYROFMSTVHDS-UHFFFAOYSA-N 0 0 196.160 0.804 20 30 ACEDRN C#C[C@H](C)N(C)c1nccc(CO)n1 767438979 1224352632 /nfs/dbraw/zinc/35/26/32/1224352632.db2.gz AUNNYBDWQQXMAO-QMMMGPOBSA-N 0 0 191.234 0.427 20 30 ACEDRN Cc1ccc(C(=O)NCC#N)c(=O)[nH]1 606263969 1224347583 /nfs/dbraw/zinc/34/75/83/1224347583.db2.gz FUKIQCPRODUMBA-UHFFFAOYSA-N 0 0 191.190 0.349 20 30 ACEDRN Cc1c(NC(=O)[C@H](C)C#N)nnn1C 606266274 1224348471 /nfs/dbraw/zinc/34/84/71/1224348471.db2.gz MPDOAPHVNHPVIQ-RXMQYKEDSA-N 0 0 193.210 0.222 20 30 ACEDRN N#CC1(CN2CCCNC(=O)C2)CC1 606266341 1224348477 /nfs/dbraw/zinc/34/84/77/1224348477.db2.gz KSFNVSJZJWCWQX-UHFFFAOYSA-N 0 0 193.250 0.112 20 30 ACEDRN Cc1c(NC(=O)[C@@H](C)C#N)nnn1C 606266277 1224348598 /nfs/dbraw/zinc/34/85/98/1224348598.db2.gz MPDOAPHVNHPVIQ-YFKPBYRVSA-N 0 0 193.210 0.222 20 30 ACEDRN C#C[C@@H](C)N(C)c1ccc(C#N)nn1 767439559 1224352669 /nfs/dbraw/zinc/35/26/69/1224352669.db2.gz JYNQTHIYKMUZQF-MRVPVSSYSA-N 0 0 186.218 0.806 20 30 ACEDRN C#C[C@H](C)N(C)c1ccc(C#N)nn1 767439560 1224352751 /nfs/dbraw/zinc/35/27/51/1224352751.db2.gz JYNQTHIYKMUZQF-QMMMGPOBSA-N 0 0 186.218 0.806 20 30 ACEDRN C#CCN(C)Cc1noc(C)n1 779208423 1224353276 /nfs/dbraw/zinc/35/32/76/1224353276.db2.gz PEHREOFKEHHHEB-UHFFFAOYSA-N 0 0 165.196 0.443 20 30 ACEDRN CC#CCCNC(=O)c1nonc1C 780970220 1224353612 /nfs/dbraw/zinc/35/36/12/1224353612.db2.gz JLGHCZXJNLQTHY-UHFFFAOYSA-N 0 0 193.206 0.521 20 30 ACEDRN C#CCOC(=O)[C@@H]1CC12CCOCC2 786456062 1224353796 /nfs/dbraw/zinc/35/37/96/1224353796.db2.gz WKUIPYKUDXFDOD-VIFPVBQESA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCOC(=O)[C@H]1CC12CCOCC2 786456061 1224353936 /nfs/dbraw/zinc/35/39/36/1224353936.db2.gz WKUIPYKUDXFDOD-SECBINFHSA-N 0 0 194.230 0.980 20 30 ACEDRN C#CCCOC(=O)C(C)(C)OC(C)=O 792350514 1224354113 /nfs/dbraw/zinc/35/41/13/1224354113.db2.gz KXNGDAJDSYGLLT-UHFFFAOYSA-N 0 0 198.218 0.895 20 30 ACEDRN C#CCCN1CCn2cnnc2[C@@H]1C 792372103 1224354122 /nfs/dbraw/zinc/35/41/22/1224354122.db2.gz UPDFRFVQFMANCH-VIFPVBQESA-N 0 0 190.250 0.678 20 30 ACEDRN C#CCN(C)C(=O)C1CCC(O)CC1 792478637 1224354278 /nfs/dbraw/zinc/35/42/78/1224354278.db2.gz MKSIUPPHPOKXFX-UHFFFAOYSA-N 0 0 195.262 0.629 20 30 ACEDRN C#CCN(C)C(=O)CCCC(=O)OC 792479401 1224354324 /nfs/dbraw/zinc/35/43/24/1224354324.db2.gz VSUFAYQGWSNHGY-UHFFFAOYSA-N 0 0 197.234 0.421 20 30 ACEDRN C#C[C@H](C)NC(=O)C1CCC(O)CC1 792333271 1224354390 /nfs/dbraw/zinc/35/43/90/1224354390.db2.gz QHXPXKMVCAFHOW-IDKOKCKLSA-N 0 0 195.262 0.675 20 30 ACEDRN C#CCN(C(=O)CC(C)(C)O)C1CC1 792321427 1224354569 /nfs/dbraw/zinc/35/45/69/1224354569.db2.gz WSADXWVIULXOEA-UHFFFAOYSA-N 0 0 195.262 0.772 20 30 ACEDRN C#C[C@@H](C)NC(=O)C1CCC(O)CC1 792333274 1224354631 /nfs/dbraw/zinc/35/46/31/1224354631.db2.gz QHXPXKMVCAFHOW-XNWIYYODSA-N 0 0 195.262 0.675 20 30 ACEDRN CC#CCOC(=O)C(C)(C)OC(C)=O 792356351 1224354755 /nfs/dbraw/zinc/35/47/55/1224354755.db2.gz KPFYIOSFMRFNTD-UHFFFAOYSA-N 0 0 198.218 0.895 20 30 ACEDRN C#CCCN1CCn2cnnc2[C@H]1C 792372092 1224354773 /nfs/dbraw/zinc/35/47/73/1224354773.db2.gz UPDFRFVQFMANCH-SECBINFHSA-N 0 0 190.250 0.678 20 30 ACEDRN CC#CCNC(=O)C[C@H]1CCCOC1 793753952 1224355136 /nfs/dbraw/zinc/35/51/36/1224355136.db2.gz ZLIOPIUKTYQRKH-SNVBAGLBSA-N 0 0 195.262 0.943 20 30 ACEDRN C#CCNC(=O)CCc1ccn(C)n1 794198907 1224355206 /nfs/dbraw/zinc/35/52/06/1224355206.db2.gz AAQWGWVYGQQGKZ-UHFFFAOYSA-N 0 0 191.234 0.102 20 30 ACEDRN CC#CCNC(=O)C[C@@H]1CCCOC1 793753949 1224355306 /nfs/dbraw/zinc/35/53/06/1224355306.db2.gz ZLIOPIUKTYQRKH-JTQLQIEISA-N 0 0 195.262 0.943 20 30 ACEDRN CC#CCNC(=O)CC1OCCCO1 793747112 1224355368 /nfs/dbraw/zinc/35/53/68/1224355368.db2.gz DMUINHMJNSZBKV-UHFFFAOYSA-N 0 0 197.234 0.279 20 30 ACEDRN CC#CC(=O)N(C)C(C)(C)C(=O)OC 801149902 1224355718 /nfs/dbraw/zinc/35/57/18/1224355718.db2.gz VRBUWGVHBWSZBO-UHFFFAOYSA-N 0 0 197.234 0.420 20 30 ACEDRN CC#CC(=O)N[C@](C)(CC)C(=O)OC 801146794 1224355801 /nfs/dbraw/zinc/35/58/01/1224355801.db2.gz SREIBAOAAOBLRW-SNVBAGLBSA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)N[C@@](C)(CC)C(=O)OC 801146793 1224355858 /nfs/dbraw/zinc/35/58/58/1224355858.db2.gz SREIBAOAAOBLRW-JTQLQIEISA-N 0 0 197.234 0.468 20 30 ACEDRN CC#CC(=O)NCCn1ccnc1C 801145850 1224355881 /nfs/dbraw/zinc/35/58/81/1224355881.db2.gz JCJHXPWBNIGOQC-UHFFFAOYSA-N 0 0 191.234 0.331 20 30 ACEDRN C#C[C@@H](NC(=O)NCCC#N)C(C)C 812206322 1224356364 /nfs/dbraw/zinc/35/63/64/1224356364.db2.gz BSNJBPGOLZGXAB-SECBINFHSA-N 0 0 193.250 0.857 20 30 ACEDRN CC[C@@H](CNC(=O)NCCC#N)OC 812206932 1224356436 /nfs/dbraw/zinc/35/64/36/1224356436.db2.gz LFQIFWISEGBVQO-QMMMGPOBSA-N 0 0 199.254 0.624 20 30 ACEDRN CC[C@H](CNC(=O)NCCC#N)OC 812206928 1224356380 /nfs/dbraw/zinc/35/63/80/1224356380.db2.gz LFQIFWISEGBVQO-MRVPVSSYSA-N 0 0 199.254 0.624 20 30 ACEDRN C#C[C@H](NC(=O)NCCC#N)C(C)C 812206323 1224356474 /nfs/dbraw/zinc/35/64/74/1224356474.db2.gz BSNJBPGOLZGXAB-VIFPVBQESA-N 0 0 193.250 0.857 20 30 ACEDRN CC(Cn1cccn1)=NN[C@H](C)CO 814865320 1224356925 /nfs/dbraw/zinc/35/69/25/1224356925.db2.gz UEBXVXILNCBCSR-SECBINFHSA-N 0 0 196.254 0.229 20 30 ACEDRN CC#CCN(C)C(=O)C1=COCCO1 819249752 1224357485 /nfs/dbraw/zinc/35/74/85/1224357485.db2.gz YGIWNACANRWHMJ-UHFFFAOYSA-N 0 0 195.218 0.356 20 30 ACEDRN CC#CCN(C)C(=O)c1cnsn1 819249747 1224357745 /nfs/dbraw/zinc/35/77/45/1224357745.db2.gz YASWOPWICSNRPF-UHFFFAOYSA-N 0 0 195.247 0.633 20 30 ACEDRN C#CCO[C@@H](C)C(=O)Nc1ccon1 827714134 1224358731 /nfs/dbraw/zinc/35/87/31/1224358731.db2.gz WOUBKSFQUUAWFB-ZETCQYMHSA-N 0 0 194.190 0.651 20 30 ACEDRN C#CCO[C@H](C)C(=O)Nc1ccon1 827714133 1224358753 /nfs/dbraw/zinc/35/87/53/1224358753.db2.gz WOUBKSFQUUAWFB-SSDOTTSWSA-N 0 0 194.190 0.651 20 30 ACEDRN C=C[C@H](CO)NCc1nncs1 1119809499 1224365939 /nfs/dbraw/zinc/36/59/39/1224365939.db2.gz SCQKBVUBEPUJOB-ZCFIWIBFSA-N 0 0 185.252 0.175 20 30 ACEDRN CC1(C)C[C@@H]1NC(=O)NCC#CCO 923769602 1224364239 /nfs/dbraw/zinc/36/42/39/1224364239.db2.gz WOGJQWMNKPPRGQ-QMMMGPOBSA-N 0 0 196.250 0.080 20 30 ACEDRN CC1(C)CN(C(=O)NCC#CCO)C1 923771397 1224364305 /nfs/dbraw/zinc/36/43/05/1224364305.db2.gz OTPYZSZCXLSXLX-UHFFFAOYSA-N 0 0 196.250 0.034 20 30 ACEDRN C[C@@H](C#N)C(=O)N1CC2(CC2)C1 926456105 1224364516 /nfs/dbraw/zinc/36/45/16/1224364516.db2.gz KFKDLOLCRQUFLT-ZETCQYMHSA-N 0 0 164.208 0.768 20 30 ACEDRN C[C@H](C#N)C(=O)N1CC2(CC2)C1 926456068 1224364651 /nfs/dbraw/zinc/36/46/51/1224364651.db2.gz KFKDLOLCRQUFLT-SSDOTTSWSA-N 0 0 164.208 0.768 20 30 ACEDRN N#CCSCC(=O)N1CC2(CC2)C1 926453390 1224364673 /nfs/dbraw/zinc/36/46/73/1224364673.db2.gz KSVNRNHLWMBSDP-UHFFFAOYSA-N 0 0 196.275 0.866 20 30 ACEDRN COCC#CC(=O)NN1CCCCC1 1118695500 1224365250 /nfs/dbraw/zinc/36/52/50/1224365250.db2.gz SCBYSXFLGLVILH-UHFFFAOYSA-N 0 0 196.250 0.153 20 30 ACEDRN C#CCN(CC1CC1)C(=O)[C@H](O)C=C 1118691738 1224365260 /nfs/dbraw/zinc/36/52/60/1224365260.db2.gz XEHHAIWFZBNULU-SNVBAGLBSA-N 0 0 193.246 0.405 20 30 ACEDRN CC[C@@H](C#N)NC(=O)Cc1ncc[nH]1 1118694847 1224365329 /nfs/dbraw/zinc/36/53/29/1224365329.db2.gz YAWKTKFCJSPAEP-ZETCQYMHSA-N 0 0 192.222 0.371 20 30 ACEDRN COCC#CC(=O)N1C[C@@H](C)C[C@@H]1C 1118688788 1224365364 /nfs/dbraw/zinc/36/53/64/1224365364.db2.gz KMFLUGPDAWHGMU-UWVGGRQHSA-N 0 0 195.262 0.893 20 30 ACEDRN COCC#CC(=O)N1C[C@H](C)C[C@H]1C 1118688787 1224365404 /nfs/dbraw/zinc/36/54/04/1224365404.db2.gz KMFLUGPDAWHGMU-NXEZZACHSA-N 0 0 195.262 0.893 20 30 ACEDRN C#CCN(CC1CC1)C(=O)[C@@H](O)C=C 1118691734 1224365438 /nfs/dbraw/zinc/36/54/38/1224365438.db2.gz XEHHAIWFZBNULU-JTQLQIEISA-N 0 0 193.246 0.405 20 30 ACEDRN COCC#CC(=O)N1C[C@@H](C)C[C@H]1C 1118688789 1224365535 /nfs/dbraw/zinc/36/55/35/1224365535.db2.gz KMFLUGPDAWHGMU-VHSXEESVSA-N 0 0 195.262 0.893 20 30 ACEDRN COCC#CC(=O)N1C[C@H](C)C[C@@H]1C 1118688790 1224365577 /nfs/dbraw/zinc/36/55/77/1224365577.db2.gz KMFLUGPDAWHGMU-ZJUUUORDSA-N 0 0 195.262 0.893 20 30 ACEDRN C#C[C@@H](NCC[N+](=O)[O-])[C@@H]1CCCO1 1119823458 1224365916 /nfs/dbraw/zinc/36/59/16/1224365916.db2.gz SPBJHMXCJXAXHZ-BDAKNGLRSA-N 0 0 198.222 0.034 20 30 ACEDRN C#C[C@H](NCC[N+](=O)[O-])[C@@H]1CCCO1 1119823460 1224365981 /nfs/dbraw/zinc/36/59/81/1224365981.db2.gz SPBJHMXCJXAXHZ-IUCAKERBSA-N 0 0 198.222 0.034 20 30 ACEDRN C#C[C@H](NCC[N+](=O)[O-])[C@H]1CCCO1 1119823459 1224366627 /nfs/dbraw/zinc/36/66/27/1224366627.db2.gz SPBJHMXCJXAXHZ-DTWKUNHWSA-N 0 0 198.222 0.034 20 30 ACEDRN C#C[C@@H](NCC[N+](=O)[O-])[C@H]1CCCO1 1119823461 1224366694 /nfs/dbraw/zinc/36/66/94/1224366694.db2.gz SPBJHMXCJXAXHZ-RKDXNWHRSA-N 0 0 198.222 0.034 20 30 ACEDRN CC1(C(=O)NCCNCC#N)CC1 1127845462 1224367964 /nfs/dbraw/zinc/36/79/64/1224367964.db2.gz GQZUANUCGQFFGL-UHFFFAOYSA-N 0 0 181.239 0.016 20 30 ACEDRN Cc1[nH]c(C#N)cc1C(=O)NCCF 1156252128 1224371712 /nfs/dbraw/zinc/37/17/12/1224371712.db2.gz WEDYREQQMZGFHP-UHFFFAOYSA-N 0 0 195.197 0.894 20 30 ACEDRN CCC1(CNC(=O)[C@H](C)C#N)COC1 1179900113 1224383376 /nfs/dbraw/zinc/38/33/76/1224383376.db2.gz CJXUVKLXBQNLRW-MRVPVSSYSA-N 0 0 196.250 0.689 20 30 ACEDRN CCC1(CNC(=O)[C@@H](C)C#N)COC1 1179900114 1224383513 /nfs/dbraw/zinc/38/35/13/1224383513.db2.gz CJXUVKLXBQNLRW-QMMMGPOBSA-N 0 0 196.250 0.689 20 30 ACEDRN C[C@H](C#N)C(=O)NCC1(C#N)CCC1 1179900772 1224384406 /nfs/dbraw/zinc/38/44/06/1224384406.db2.gz PBXCSWGTJWKTRI-MRVPVSSYSA-N 0 0 191.234 0.956 20 30 ACEDRN C[C@@H](C#N)C(=O)NCC1(C#N)CCC1 1179900775 1224384597 /nfs/dbraw/zinc/38/45/97/1224384597.db2.gz PBXCSWGTJWKTRI-QMMMGPOBSA-N 0 0 191.234 0.956 20 30 ACEDRN C[C@H](O)C(=O)NCC1(C#N)CCC1 1299492934 1224430872 /nfs/dbraw/zinc/43/08/72/1224430872.db2.gz JBJJWDRRHMTLLK-ZETCQYMHSA-N 0 0 182.223 0.177 20 30 ACEDRN CC[C@H](C#N)C(=O)NC/C=C/CO 1261750737 1224425877 /nfs/dbraw/zinc/42/58/77/1224425877.db2.gz HOWODCGSQJBXAQ-MPJRPATESA-N 0 0 182.223 0.201 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC/C=C\CO 1261750740 1224425886 /nfs/dbraw/zinc/42/58/86/1224425886.db2.gz HOWODCGSQJBXAQ-VEMNSZJBSA-N 0 0 182.223 0.201 20 30 ACEDRN CC[C@H](C#N)C(=O)NC/C=C\CO 1261750739 1224426086 /nfs/dbraw/zinc/42/60/86/1224426086.db2.gz HOWODCGSQJBXAQ-TUUFMJSCSA-N 0 0 182.223 0.201 20 30 ACEDRN C#CCONC(=O)C1=CCOCC1 1261752660 1224426379 /nfs/dbraw/zinc/42/63/79/1224426379.db2.gz MITVMVQSVRITKV-UHFFFAOYSA-N 0 0 181.191 0.014 20 30 ACEDRN CC[C@@H](C#N)C(=O)NC/C=C/CO 1261750738 1224426526 /nfs/dbraw/zinc/42/65/26/1224426526.db2.gz HOWODCGSQJBXAQ-RTMURIBGSA-N 0 0 182.223 0.201 20 30 ACEDRN O=C(CCc1ccon1)NO 1261762853 1224427010 /nfs/dbraw/zinc/42/70/10/1224427010.db2.gz INNHOQSBHIUHQZ-UHFFFAOYSA-N 0 0 156.141 0.113 20 30 ACEDRN C=C(C)CCC(=O)NCC(=O)NCC 1262788421 1224428220 /nfs/dbraw/zinc/42/82/20/1224428220.db2.gz BUMOFJLDIAZERC-UHFFFAOYSA-N 0 0 198.266 0.595 20 30 ACEDRN C=C(CC)C(=O)NC1(C(N)=O)CC1 1263766620 1224429224 /nfs/dbraw/zinc/42/92/24/1224429224.db2.gz YUQVORYFHKIDDA-UHFFFAOYSA-N 0 0 182.223 0.087 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H](C)O 1263772488 1224429304 /nfs/dbraw/zinc/42/93/04/1224429304.db2.gz OYGBNMLYMRCEHK-SSDOTTSWSA-N 0 0 157.213 0.450 20 30 ACEDRN C=C(CC)C(=O)NCC1(O)CCC1 1263738962 1224429368 /nfs/dbraw/zinc/42/93/68/1224429368.db2.gz FKOJBEHHWBYCFW-UHFFFAOYSA-N 0 0 183.251 0.984 20 30 ACEDRN C=C(CC)C(=O)N(C)C[C@H](C)O 1263757559 1224429384 /nfs/dbraw/zinc/42/93/84/1224429384.db2.gz YRXUZJWXOZJCGA-QMMMGPOBSA-N 0 0 171.240 0.792 20 30 ACEDRN C#C[C@H](C)NC(=O)N1CC(F)(F)C1 1263732145 1224429401 /nfs/dbraw/zinc/42/94/01/1224429401.db2.gz YTQUNYSVVVZNFN-LURJTMIESA-N 0 0 188.177 0.669 20 30 ACEDRN C#C[C@@H](C)NC(=O)N1CC(F)(F)C1 1263732146 1224429559 /nfs/dbraw/zinc/42/95/59/1224429559.db2.gz YTQUNYSVVVZNFN-ZCFIWIBFSA-N 0 0 188.177 0.669 20 30 ACEDRN C=C(CC)C(=O)NC(C)(C)CC(N)=O 1263776023 1224430197 /nfs/dbraw/zinc/43/01/97/1224430197.db2.gz WNHJICDEGTZWKH-UHFFFAOYSA-N 0 0 198.266 0.723 20 30 ACEDRN C[C@@H](O)C(=O)NCC1(C#N)CCC1 1299492906 1224430842 /nfs/dbraw/zinc/43/08/42/1224430842.db2.gz JBJJWDRRHMTLLK-SSDOTTSWSA-N 0 0 182.223 0.177 20 30 ACEDRN N#CC1CN(C(=O)c2ccnnc2)C1 1326466642 1224433757 /nfs/dbraw/zinc/43/37/57/1224433757.db2.gz MTVWBUMUVZJHCJ-UHFFFAOYSA-N 0 0 188.190 0.072 20 30 ACEDRN Cn1ncnc1C=NOC(C)(C)C 1326485943 1224434104 /nfs/dbraw/zinc/43/41/04/1224434104.db2.gz LGQJVPUKXNZNPM-UHFFFAOYSA-N 0 0 182.227 0.964 20 30 ACEDRN N#CCNC(=O)CCCn1ccnc1 1326568966 1224434936 /nfs/dbraw/zinc/43/49/36/1224434936.db2.gz YAXGAFWDVQSXDD-UHFFFAOYSA-N 0 0 192.222 0.303 20 30 ACEDRN C=C[C@H](C)ON1C(=O)NC2(CC2)C1=O 1326582377 1224434983 /nfs/dbraw/zinc/43/49/83/1224434983.db2.gz NISAVGYUXASGLR-LURJTMIESA-N 0 0 196.206 0.577 20 30 ACEDRN COCC#CC(=O)N1CCC(C)CC1 1327718316 1224436487 /nfs/dbraw/zinc/43/64/87/1224436487.db2.gz IKDFADUOUPLFMO-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN COCC#CC(=O)NC1CCCC1 1327718663 1224436606 /nfs/dbraw/zinc/43/66/06/1224436606.db2.gz NBFHIHWWKIIZTG-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN CC(=NN(C)[C@H](C)CO)c1c[nH]cn1 1328008140 1224437196 /nfs/dbraw/zinc/43/71/96/1224437196.db2.gz ANNIXIRVVJZFDS-SSDOTTSWSA-N 0 0 196.254 0.446 20 30 ACEDRN CC(=NN(C)[C@@H](C)CO)c1c[nH]cn1 1328008141 1224437474 /nfs/dbraw/zinc/43/74/74/1224437474.db2.gz ANNIXIRVVJZFDS-ZETCQYMHSA-N 0 0 196.254 0.446 20 30 ACEDRN CC1(C#N)CN(c2cc(F)ncn2)C1 1328024146 1224437549 /nfs/dbraw/zinc/43/75/49/1224437549.db2.gz MTOCEABSDWDCSI-UHFFFAOYSA-N 0 0 192.197 0.966 20 30 ACEDRN CON(C(=O)[C@@H](C)C#N)C(C)C 1328282919 1224438107 /nfs/dbraw/zinc/43/81/07/1224438107.db2.gz VYGYCIAPDQAZNT-ZETCQYMHSA-N 0 0 170.212 0.944 20 30 ACEDRN COCC#CC(=O)N[C@@H](C)CC(C)=O 1328330095 1224438277 /nfs/dbraw/zinc/43/82/77/1224438277.db2.gz MXXAKMQJBAZMPZ-QMMMGPOBSA-N 0 0 197.234 0.120 20 30 ACEDRN COCC#CC(=O)N[C@H](C)CC(C)=O 1328330094 1224438717 /nfs/dbraw/zinc/43/87/17/1224438717.db2.gz MXXAKMQJBAZMPZ-MRVPVSSYSA-N 0 0 197.234 0.120 20 30 ACEDRN C=C(C)CCNC(=O)C#CCOC 1328327867 1224438765 /nfs/dbraw/zinc/43/87/65/1224438765.db2.gz IEVMSQQENOAGER-UHFFFAOYSA-N 0 0 181.235 0.719 20 30 ACEDRN CON(C(=O)[C@H](C)C#N)C(C)C 1328282916 1224439073 /nfs/dbraw/zinc/43/90/73/1224439073.db2.gz VYGYCIAPDQAZNT-SSDOTTSWSA-N 0 0 170.212 0.944 20 30 ACEDRN C#CCOCCC(=O)N(OC)C(C)C 1328596605 1224440464 /nfs/dbraw/zinc/44/04/64/1224440464.db2.gz RURWAWCDWIZAPI-UHFFFAOYSA-N 0 0 199.250 0.825 20 30 ACEDRN COCC#CC(=O)NC(C)C 1328607697 1224440482 /nfs/dbraw/zinc/44/04/82/1224440482.db2.gz OGLMZXHGCJUNRT-UHFFFAOYSA-N 0 0 155.197 0.161 20 30 ACEDRN C#CCN(CC1CC1)CN1CCC1=O 1328637325 1224440897 /nfs/dbraw/zinc/44/08/97/1224440897.db2.gz SGQIPBFOMAVGAX-UHFFFAOYSA-N 0 0 192.262 0.521 20 30 ACEDRN C#CCCOC(=O)NC[C@@H]1CCOC1 1328817691 1224441466 /nfs/dbraw/zinc/44/14/66/1224441466.db2.gz AOFQJKUYRNUNLH-VIFPVBQESA-N 0 0 197.234 0.772 20 30 ACEDRN O=C(NO)c1cc(=O)[nH]c(C2CC2)n1 1328906177 1224441657 /nfs/dbraw/zinc/44/16/57/1224441657.db2.gz RNUVBNFBRBRZNZ-UHFFFAOYSA-N 0 0 195.178 0.179 20 30 ACEDRN C#CCCOC(=O)NC[C@H]1CCOC1 1328817689 1224441861 /nfs/dbraw/zinc/44/18/61/1224441861.db2.gz AOFQJKUYRNUNLH-SECBINFHSA-N 0 0 197.234 0.772 20 30 ACEDRN C#CCCOC(=O)N(CC)CC#N 1329210615 1224442772 /nfs/dbraw/zinc/44/27/72/1224442772.db2.gz SXJAGMVSLSZNNE-UHFFFAOYSA-N 0 0 180.207 0.992 20 30 ACEDRN COCC#CC(=O)N(C)c1cn[nH]c1 1329043461 1224442918 /nfs/dbraw/zinc/44/29/18/1224442918.db2.gz AADUKIKVOMOZIW-UHFFFAOYSA-N 0 0 193.206 0.022 20 30 ACEDRN O=C1OCCN1N=CC[C@@H]1CCOC1 1329194456 1224442953 /nfs/dbraw/zinc/44/29/53/1224442953.db2.gz BFLGOCNHCYUYPG-MRVPVSSYSA-N 0 0 198.222 0.851 20 30 ACEDRN N#CC1(Cn2cc(CCO)nn2)CC1 1330786604 1224448306 /nfs/dbraw/zinc/44/83/06/1224448306.db2.gz LAVKROWSQZFQRJ-UHFFFAOYSA-N 0 0 192.222 0.117 20 30 ACEDRN O=C1OCCN1N=CC1CCOCC1 1329194935 1224443333 /nfs/dbraw/zinc/44/33/33/1224443333.db2.gz FWTCBYYOOMNARA-UHFFFAOYSA-N 0 0 198.222 0.851 20 30 ACEDRN N#CCCNC(=O)CCc1cn[nH]c1 1329217330 1224443360 /nfs/dbraw/zinc/44/33/60/1224443360.db2.gz XCBJPVTYGFODKK-UHFFFAOYSA-N 0 0 192.222 0.372 20 30 ACEDRN O=C1OCCN1N=CC[C@H]1CCOC1 1329194457 1224443379 /nfs/dbraw/zinc/44/33/79/1224443379.db2.gz BFLGOCNHCYUYPG-QMMMGPOBSA-N 0 0 198.222 0.851 20 30 ACEDRN COCC#CC(=O)NC1(C)CCC1 1329243615 1224444079 /nfs/dbraw/zinc/44/40/79/1224444079.db2.gz VPOQZQOGBCEXCP-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN C[C@@H](O)Cc1cn(CCCC#N)nn1 1329233462 1224444166 /nfs/dbraw/zinc/44/41/66/1224444166.db2.gz WYHFVNUUJNRQCU-MRVPVSSYSA-N 0 0 194.238 0.505 20 30 ACEDRN C[C@H](O)Cc1cn(CCCC#N)nn1 1329233463 1224444797 /nfs/dbraw/zinc/44/47/97/1224444797.db2.gz WYHFVNUUJNRQCU-QMMMGPOBSA-N 0 0 194.238 0.505 20 30 ACEDRN CCCOC(=O)N1CC(O)(CC#N)C1 1329224257 1224444814 /nfs/dbraw/zinc/44/48/14/1224444814.db2.gz AMGLLDRHZUYNOI-UHFFFAOYSA-N 0 0 198.222 0.493 20 30 ACEDRN CC/C=C/CNC(=O)C#CCOC 1329321963 1224446393 /nfs/dbraw/zinc/44/63/93/1224446393.db2.gz OVYOSKZTVFOUTA-SNAWJCMRSA-N 0 0 181.235 0.719 20 30 ACEDRN C#CC1CCN(C(=O)[C@H](O)C=C)CC1 1329340538 1224445856 /nfs/dbraw/zinc/44/58/56/1224445856.db2.gz WRZLFLGWOIFGMU-SNVBAGLBSA-N 0 0 193.246 0.405 20 30 ACEDRN CC/C=C\CNC(=O)C#CCOC 1329321961 1224445863 /nfs/dbraw/zinc/44/58/63/1224445863.db2.gz OVYOSKZTVFOUTA-PLNGDYQASA-N 0 0 181.235 0.719 20 30 ACEDRN C#CC1CCN(C(=O)[C@@H](O)C=C)CC1 1329340535 1224445966 /nfs/dbraw/zinc/44/59/66/1224445966.db2.gz WRZLFLGWOIFGMU-JTQLQIEISA-N 0 0 193.246 0.405 20 30 ACEDRN COCC#CC(=O)N[C@@H]1C[C@H]1C(C)C 1329334513 1224446170 /nfs/dbraw/zinc/44/61/70/1224446170.db2.gz OIONCLPBYRFEBW-VHSXEESVSA-N 0 0 195.262 0.797 20 30 ACEDRN CCC1(NC(=O)C#CCOC)CC1 1329320958 1224446324 /nfs/dbraw/zinc/44/63/24/1224446324.db2.gz JOYNCOTYZBFQEM-UHFFFAOYSA-N 0 0 181.235 0.695 20 30 ACEDRN CC[C@@H]1C[C@H]1CNC(=O)C#CCOC 1329324578 1224446434 /nfs/dbraw/zinc/44/64/34/1224446434.db2.gz CSZGCUCTNZCJRW-ZJUUUORDSA-N 0 0 195.262 0.799 20 30 ACEDRN N#CC1(Cn2cc(CO)nn2)CC1 1330792918 1224448144 /nfs/dbraw/zinc/44/81/44/1224448144.db2.gz HADYDSOUTLKERI-UHFFFAOYSA-N 0 0 178.195 0.074 20 30 ACEDRN CC(C)OC(=O)Cn1cc(C#N)nn1 1330815937 1224448558 /nfs/dbraw/zinc/44/85/58/1224448558.db2.gz JIBSBVZWKAYQIH-UHFFFAOYSA-N 0 0 194.194 0.101 20 30 ACEDRN C=C(CO)C(=O)N[C@H](C)c1ncc[nH]1 1330829522 1224448758 /nfs/dbraw/zinc/44/87/58/1224448758.db2.gz AANGOEBAAOCMGI-SSDOTTSWSA-N 0 0 195.222 0.135 20 30 ACEDRN C=C1CCN(C(=O)C#CCOC)CC1 1330819919 1224448767 /nfs/dbraw/zinc/44/87/67/1224448767.db2.gz ZYRJMSSYRXKDNN-UHFFFAOYSA-N 0 0 193.246 0.815 20 30 ACEDRN COCC#CC(=O)N[C@@H]1CCC1(C)C 1330831841 1224448809 /nfs/dbraw/zinc/44/88/09/1224448809.db2.gz KJNNJQJOAQFGCW-SECBINFHSA-N 0 0 195.262 0.941 20 30 ACEDRN COCC#CC(=O)NC1CCC1 1330832912 1224449253 /nfs/dbraw/zinc/44/92/53/1224449253.db2.gz PUTHRXIEOLPNMU-UHFFFAOYSA-N 0 0 167.208 0.305 20 30 ACEDRN CC[C@@H](C)CONC(=O)C#CCOC 1330833378 1224449367 /nfs/dbraw/zinc/44/93/67/1224449367.db2.gz ZEYMDVZNKBTVJK-SECBINFHSA-N 0 0 199.250 0.730 20 30 ACEDRN COCC#CC(=O)N[C@H]1CCC1(C)C 1330831842 1224449448 /nfs/dbraw/zinc/44/94/48/1224449448.db2.gz KJNNJQJOAQFGCW-VIFPVBQESA-N 0 0 195.262 0.941 20 30 ACEDRN COCC#CC(=O)N1CC[C@H](F)C1 1330848206 1224449549 /nfs/dbraw/zinc/44/95/49/1224449549.db2.gz KNIMQUHCMNKYTO-QMMMGPOBSA-N 0 0 185.198 0.207 20 30 ACEDRN CC[C@H](C)CONC(=O)C#CCOC 1330833379 1224449556 /nfs/dbraw/zinc/44/95/56/1224449556.db2.gz ZEYMDVZNKBTVJK-VIFPVBQESA-N 0 0 199.250 0.730 20 30 ACEDRN C=C[C@@H](C)ONC(=O)C#CCOC 1331219473 1224450065 /nfs/dbraw/zinc/45/00/65/1224450065.db2.gz HWVRUXTWSLRSII-MRVPVSSYSA-N 0 0 183.207 0.259 20 30 ACEDRN C=C[C@H](C)ONC(=O)C#CCOC 1331219474 1224450254 /nfs/dbraw/zinc/45/02/54/1224450254.db2.gz HWVRUXTWSLRSII-QMMMGPOBSA-N 0 0 183.207 0.259 20 30 ACEDRN CC(C)(O)c1cn(CC#N)nn1 1331215564 1224450812 /nfs/dbraw/zinc/45/08/12/1224450812.db2.gz RBTSLYCSNIKUKM-UHFFFAOYSA-N 0 0 166.184 0.029 20 30 ACEDRN COCC#CC(=O)NOC1CCC1 1331206020 1224450842 /nfs/dbraw/zinc/45/08/42/1224450842.db2.gz UZCKUIXRQVRBQG-UHFFFAOYSA-N 0 0 183.207 0.237 20 30 ACEDRN COCC#CC(=O)NOCCC1CC1 1331202652 1224451140 /nfs/dbraw/zinc/45/11/40/1224451140.db2.gz WPEDUXLEAVJNPW-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN CCOCc1nnc(C=NOC)o1 1331909172 1224452273 /nfs/dbraw/zinc/45/22/73/1224452273.db2.gz UKRFRKDMPOUMND-UHFFFAOYSA-N 0 0 185.183 0.586 20 30 ACEDRN C/C=C\C(=O)NC1(C#N)CCOCC1 1331909640 1224452657 /nfs/dbraw/zinc/45/26/57/1224452657.db2.gz IMNFPVPHZTUGHT-IHWYPQMZSA-N 0 0 194.234 0.751 20 30 ACEDRN C/C=C/C(=O)NC1(C#N)CCOCC1 1331909666 1224452817 /nfs/dbraw/zinc/45/28/17/1224452817.db2.gz IMNFPVPHZTUGHT-NSCUHMNNSA-N 0 0 194.234 0.751 20 30 ACEDRN C=C(CO)C(=O)Nc1n[nH]c(C)c1C 1331909615 1224452930 /nfs/dbraw/zinc/45/29/30/1224452930.db2.gz IDBVEVOALOWVFB-UHFFFAOYSA-N 0 0 195.222 0.514 20 30 ACEDRN C[C@H](CC#N)NC(=O)Cc1c[nH]cn1 1331932205 1224453800 /nfs/dbraw/zinc/45/38/00/1224453800.db2.gz VTRNKGYWEPNIGQ-SSDOTTSWSA-N 0 0 192.222 0.371 20 30 ACEDRN C[C@@H](CC#N)NC(=O)Cc1c[nH]cn1 1331932206 1224454108 /nfs/dbraw/zinc/45/41/08/1224454108.db2.gz VTRNKGYWEPNIGQ-ZETCQYMHSA-N 0 0 192.222 0.371 20 30 ACEDRN C[C@H](CC#N)N[C@@H]1CCOC1=O 1333412794 1224457040 /nfs/dbraw/zinc/45/70/40/1224457040.db2.gz BBNWUIRUUYJETG-RNFRBKRXSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H](CC#N)N[C@H]1CCOC1=O 1333412791 1224457354 /nfs/dbraw/zinc/45/73/54/1224457354.db2.gz BBNWUIRUUYJETG-BQBZGAKWSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@H](CC#N)N[C@H]1CCOC1=O 1333412795 1224457479 /nfs/dbraw/zinc/45/74/79/1224457479.db2.gz BBNWUIRUUYJETG-RQJHMYQMSA-N 0 0 168.196 0.194 20 30 ACEDRN C[C@@H](CC#N)N[C@@H]1CCOC1=O 1333412792 1224457508 /nfs/dbraw/zinc/45/75/08/1224457508.db2.gz BBNWUIRUUYJETG-NKWVEPMBSA-N 0 0 168.196 0.194 20 30 ACEDRN CN(Cc1ccon1)C[C@H](O)CC#N 1334592974 1224458918 /nfs/dbraw/zinc/45/89/18/1224458918.db2.gz PTPTZTGAEJJVJA-SECBINFHSA-N 0 0 195.222 0.381 20 30 ACEDRN CCN(CC#N)c1nnnn1C1CC1 1334461910 1224458943 /nfs/dbraw/zinc/45/89/43/1224458943.db2.gz LWPJGBBEAKRZQT-UHFFFAOYSA-N 0 0 192.226 0.358 20 30 ACEDRN CC1(C#N)CCN(CC[N+](=O)[O-])CC1 1334660912 1224459054 /nfs/dbraw/zinc/45/90/54/1224459054.db2.gz JJUGMLDTDAMJJE-UHFFFAOYSA-N 0 0 197.238 0.889 20 30 ACEDRN COCC#CC(=O)N[C@]1(C)CC1(C)C 1334611198 1224459207 /nfs/dbraw/zinc/45/92/07/1224459207.db2.gz PGBCTRWFDFUBSG-LLVKDONJSA-N 0 0 195.262 0.941 20 30 ACEDRN N#CCN1CCC2(CC1)CNC(=O)O2 1334679860 1224459418 /nfs/dbraw/zinc/45/94/18/1224459418.db2.gz ISDVAKTUYLIBPE-UHFFFAOYSA-N 0 0 195.222 0.084 20 30 ACEDRN COCC#CC(=O)N[C@@]1(C)CC1(C)C 1334611199 1224460094 /nfs/dbraw/zinc/46/00/94/1224460094.db2.gz PGBCTRWFDFUBSG-NSHDSACASA-N 0 0 195.262 0.941 20 30 ACEDRN C=CC[N@@H+](C)C[C@@H]1C[C@H]1C(=O)[O-] 1334737577 1224460920 /nfs/dbraw/zinc/46/09/20/1224460920.db2.gz JBPHCGDORNZASQ-JGVFFNPUSA-N 0 0 169.224 0.825 20 30 ACEDRN Cc1ccc(CNC(=O)CC#N)n1C 1336783821 1224461782 /nfs/dbraw/zinc/46/17/82/1224461782.db2.gz NEZHAOBNCXXLAW-UHFFFAOYSA-N 0 0 191.234 0.863 20 30 ACEDRN C=C(CC)C(=O)N[C@H](CC)CO 1346267173 1224464748 /nfs/dbraw/zinc/46/47/48/1224464748.db2.gz XEKMFCADVUZQBQ-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(CC)C(=O)NC[C@H](O)C1CC1 1346409186 1224465234 /nfs/dbraw/zinc/46/52/34/1224465234.db2.gz NBAHJXQTNKALGR-VIFPVBQESA-N 0 0 183.251 0.840 20 30 ACEDRN N#C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2F)CCO1 1346417270 1224465362 /nfs/dbraw/zinc/46/53/62/1224465362.db2.gz ZIENTRMGDBGYQG-BWZBUEFSSA-N 0 0 198.197 0.095 20 30 ACEDRN N#CCCNC(=O)N1CC(F)(F)C1 1346403977 1224465435 /nfs/dbraw/zinc/46/54/35/1224465435.db2.gz NEWREZPUQPPUBZ-UHFFFAOYSA-N 0 0 189.165 0.561 20 30 ACEDRN C=C(CC)C(=O)NC[C@@H](O)C1CC1 1346409185 1224465611 /nfs/dbraw/zinc/46/56/11/1224465611.db2.gz NBAHJXQTNKALGR-SECBINFHSA-N 0 0 183.251 0.840 20 30 ACEDRN C=C(CC)C(=O)N[C@@H](C)CCO 1346421677 1224465714 /nfs/dbraw/zinc/46/57/14/1224465714.db2.gz UHTSKBWKPRIKCP-QMMMGPOBSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(C)CCC(=O)NCC(=O)N(C)C 1346405403 1224465766 /nfs/dbraw/zinc/46/57/66/1224465766.db2.gz JJEPGXAJTQGVSF-UHFFFAOYSA-N 0 0 198.266 0.547 20 30 ACEDRN C=C(CC)C(=O)NCCn1cncn1 1346414542 1224465792 /nfs/dbraw/zinc/46/57/92/1224465792.db2.gz ZUNFMZXOGAAMDS-UHFFFAOYSA-N 0 0 194.238 0.361 20 30 ACEDRN N#C[C@@H]1CN(C(=O)[C@H]2C[C@H]2F)CCO1 1346417276 1224465805 /nfs/dbraw/zinc/46/58/05/1224465805.db2.gz ZIENTRMGDBGYQG-GJMOJQLCSA-N 0 0 198.197 0.095 20 30 ACEDRN C=C(CC)C(=O)N[C@H](C)CCO 1346421676 1224465908 /nfs/dbraw/zinc/46/59/08/1224465908.db2.gz UHTSKBWKPRIKCP-MRVPVSSYSA-N 0 0 171.240 0.840 20 30 ACEDRN N#C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2F)CCO1 1346417278 1224465996 /nfs/dbraw/zinc/46/59/96/1224465996.db2.gz ZIENTRMGDBGYQG-PRJMDXOYSA-N 0 0 198.197 0.095 20 30 ACEDRN C=C(CC)C(=O)NC(C)(C)CO 1346485834 1224466667 /nfs/dbraw/zinc/46/66/67/1224466667.db2.gz CTRHESHNVGLNBI-UHFFFAOYSA-N 0 0 171.240 0.840 20 30 ACEDRN C=C(CC)C(=O)Nc1nn[nH]n1 1346448526 1224466709 /nfs/dbraw/zinc/46/67/09/1224466709.db2.gz UERBPRDBVJEIMT-UHFFFAOYSA-N 0 0 167.172 0.104 20 30 ACEDRN C=C(CC)C(=O)NCC1(C)OCCO1 1346463430 1224466999 /nfs/dbraw/zinc/46/69/99/1224466999.db2.gz SYJVKQCNEYMZHC-UHFFFAOYSA-N 0 0 199.250 0.832 20 30 ACEDRN COCC#CC(=O)NC/C=C\C1CC1 1347787756 1224468033 /nfs/dbraw/zinc/46/80/33/1224468033.db2.gz RWUQIBYGBHHWNM-RQOWECAXSA-N 0 0 193.246 0.719 20 30 ACEDRN N#CCCCOC(=O)CCC(N)=O 1347802557 1224468100 /nfs/dbraw/zinc/46/81/00/1224468100.db2.gz SUYMEDQDQSHNCM-UHFFFAOYSA-N 0 0 184.195 0.099 20 30 ACEDRN COCC#CC(=O)NC/C=C/C1CC1 1347787755 1224468211 /nfs/dbraw/zinc/46/82/11/1224468211.db2.gz RWUQIBYGBHHWNM-DUXPYHPUSA-N 0 0 193.246 0.719 20 30 ACEDRN C=C(CC)C(=O)N1CCNC(=O)[C@@H]1C 1348772967 1224468540 /nfs/dbraw/zinc/46/85/40/1224468540.db2.gz VMQXEWZHMVLVQT-QMMMGPOBSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@H](O)C(=O)NCCC(F)F 1348760041 1224468593 /nfs/dbraw/zinc/46/85/93/1224468593.db2.gz WSXVMRKLFPNXPL-YFKPBYRVSA-N 0 0 179.166 0.305 20 30 ACEDRN C=C(CC)C(=O)N1CCNC(=O)[C@H]1C 1348772964 1224468727 /nfs/dbraw/zinc/46/87/27/1224468727.db2.gz VMQXEWZHMVLVQT-MRVPVSSYSA-N 0 0 196.250 0.300 20 30 ACEDRN C=C[C@@H](O)C(=O)NCCC(F)F 1348760040 1224468927 /nfs/dbraw/zinc/46/89/27/1224468927.db2.gz WSXVMRKLFPNXPL-RXMQYKEDSA-N 0 0 179.166 0.305 20 30 ACEDRN N#CC1(CNC(=O)CC2COC2)CC1 1350731579 1224469569 /nfs/dbraw/zinc/46/95/69/1224469569.db2.gz MMVKRDRRHXLSEW-UHFFFAOYSA-N 0 0 194.234 0.443 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@H](C(N)=O)C1 1351153624 1224470002 /nfs/dbraw/zinc/47/00/02/1224470002.db2.gz SYRFMHUSSIKYOC-QMMMGPOBSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C(C)CN(C)C(=O)C(=O)N1CCC1 1351189248 1224470132 /nfs/dbraw/zinc/47/01/32/1224470132.db2.gz IHYFSDVKRODRGC-UHFFFAOYSA-N 0 0 196.250 0.253 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1C[C@H]1F 1351101697 1224470212 /nfs/dbraw/zinc/47/02/12/1224470212.db2.gz RPRRTLBATMBBOM-FSDSQADBSA-N 0 0 170.187 0.763 20 30 ACEDRN C=C(CC)C(=O)N1CC[C@@H](C(N)=O)C1 1351153623 1224470270 /nfs/dbraw/zinc/47/02/70/1224470270.db2.gz SYRFMHUSSIKYOC-MRVPVSSYSA-N 0 0 196.250 0.286 20 30 ACEDRN C=C[C@H](COC)NC(=O)c1ncc[nH]1 1351140879 1224470300 /nfs/dbraw/zinc/47/03/00/1224470300.db2.gz LGDJSOOXWFLFBB-SSDOTTSWSA-N 0 0 195.222 0.341 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1C[C@H]1F 1351101693 1224470454 /nfs/dbraw/zinc/47/04/54/1224470454.db2.gz RPRRTLBATMBBOM-DSYKOEDSSA-N 0 0 170.187 0.763 20 30 ACEDRN C=C[C@@H](COC)NC(=O)c1ncc[nH]1 1351140880 1224470471 /nfs/dbraw/zinc/47/04/71/1224470471.db2.gz LGDJSOOXWFLFBB-ZETCQYMHSA-N 0 0 195.222 0.341 20 30 ACEDRN COCC1CN(C(=O)NCCC#N)C1 1351138700 1224470699 /nfs/dbraw/zinc/47/06/99/1224470699.db2.gz DXLSDRPWVLYXHD-UHFFFAOYSA-N 0 0 197.238 0.188 20 30 ACEDRN C#CCN(CC[N+](=O)[O-])CC1CC1 1351156229 1224470861 /nfs/dbraw/zinc/47/08/61/1224470861.db2.gz SKJMGEMVRVVNGK-UHFFFAOYSA-N 0 0 182.223 0.608 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@H]1C[C@@H]1F 1351101701 1224470989 /nfs/dbraw/zinc/47/09/89/1224470989.db2.gz RPRRTLBATMBBOM-VQVTYTSYSA-N 0 0 170.187 0.763 20 30 ACEDRN C[C@H](CC#N)NC(=O)[C@@H]1C[C@@H]1F 1351101698 1224470996 /nfs/dbraw/zinc/47/09/96/1224470996.db2.gz RPRRTLBATMBBOM-QYNIQEEDSA-N 0 0 170.187 0.763 20 30 ACEDRN COCC#CC(=O)NOCC1CCC1 1351112624 1224471141 /nfs/dbraw/zinc/47/11/41/1224471141.db2.gz OZKDOFZOWJJJIU-UHFFFAOYSA-N 0 0 197.234 0.484 20 30 ACEDRN N#Cc1cc(C(=O)NCCO)cs1 1440478578 1224472340 /nfs/dbraw/zinc/47/23/40/1224472340.db2.gz MUMPBHCFFWLUPV-UHFFFAOYSA-N 0 0 196.231 0.342 20 30 ACEDRN N#Cc1nccn1Cc1nncs1 1458995415 1224475023 /nfs/dbraw/zinc/47/50/23/1224475023.db2.gz IQOXQDPKDOXYIZ-UHFFFAOYSA-N 0 0 191.219 0.655 20 30 ACEDRN CCC1(CNC(=O)CC#N)COC1 1468145635 1224478248 /nfs/dbraw/zinc/47/82/48/1224478248.db2.gz NLNXIMIQPUKBQB-UHFFFAOYSA-N 0 0 182.223 0.443 20 30 ACEDRN CC(C)(CC#N)CNC(=O)CC#N 1468843968 1224479129 /nfs/dbraw/zinc/47/91/29/1224479129.db2.gz GZNCEUIWMKRESA-UHFFFAOYSA-N 0 0 179.223 0.956 20 30 ACEDRN CCO[C@H]1C[C@@H](NC(=O)CC#N)C1 1468842146 1224479285 /nfs/dbraw/zinc/47/92/85/1224479285.db2.gz RWUDTMLPMJSWDN-OCAPTIKFSA-N 0 0 182.223 0.584 20 30 ACEDRN Cc1nnc(SC[C@H](O)CC#N)o1 1472919961 1224479959 /nfs/dbraw/zinc/47/99/59/1224479959.db2.gz IVASKTJPLPXGBK-ZCFIWIBFSA-N 0 0 199.235 0.745 20 30 ACEDRN N#Cc1cn(C/C=C\Cl)nn1 1473038818 1224481067 /nfs/dbraw/zinc/48/10/67/1224481067.db2.gz MBMXSJFOQDRALU-UPHRSURJSA-N 0 0 168.587 0.902 20 30 ACEDRN N#Cc1cn(Cc2ccccn2)nn1 1473039172 1224481131 /nfs/dbraw/zinc/48/11/31/1224481131.db2.gz VBELLCZLLOKWKO-UHFFFAOYSA-N 0 0 185.190 0.593 20 30 ACEDRN N#Cc1cn(C/C=C/Cl)nn1 1473038808 1224481160 /nfs/dbraw/zinc/48/11/60/1224481160.db2.gz MBMXSJFOQDRALU-OWOJBTEDSA-N 0 0 168.587 0.902 20 30 ACEDRN Cc1cccnc1Cn1cc(C#N)nn1 1473038539 1224481342 /nfs/dbraw/zinc/48/13/42/1224481342.db2.gz FMIGKIPSLOAVJL-UHFFFAOYSA-N 0 0 199.217 0.902 20 30 ACEDRN N#CCOc1ccc(C(N)=O)cc1F 1473099916 1224482007 /nfs/dbraw/zinc/48/20/07/1224482007.db2.gz ROQASKHDSLUYGM-UHFFFAOYSA-N 0 0 194.165 0.827 20 30 ACEDRN CC(C)N(CCC#N)C(=O)CO 1544480698 1224483388 /nfs/dbraw/zinc/48/33/88/1224483388.db2.gz PVESRVYTVFOJLH-UHFFFAOYSA-N 0 0 170.212 0.129 20 30 ACEDRN N#CCc1cccc(NC(=O)CO)c1 1545054720 1224483716 /nfs/dbraw/zinc/48/37/16/1224483716.db2.gz ATFKSUTVOQVMLV-UHFFFAOYSA-N 0 0 190.202 0.683 20 30 ACEDRN C=C=CCNC(=O)CC#N 1556751243 1224485772 /nfs/dbraw/zinc/48/57/72/1224485772.db2.gz PGCPABKGFLGWKJ-UHFFFAOYSA-N 0 0 136.154 0.357 20 30 ACEDRN N#CCC(=O)NCC1(C#N)CCC1 1557066194 1224486477 /nfs/dbraw/zinc/48/64/77/1224486477.db2.gz KCTGOEKMAIUSSE-UHFFFAOYSA-N 0 0 177.207 0.710 20 30 ACEDRN C=CCC[N@H+]1CCSC[C@@H]1CO 388394781 538431612 /nfs/dbraw/zinc/43/16/12/538431612.db2.gz GWDIZBRDNAIMSK-VIFPVBQESA-N 0 0 187.308 0.972 20 30 ACEDRN C=CCNC(=O)[C@@](C)(O)C1CC1 388523852 538433375 /nfs/dbraw/zinc/43/33/75/538433375.db2.gz YPYMVOKKCNYUQV-VIFPVBQESA-N 0 0 169.224 0.450 20 30 ACEDRN C=C[C@](C)(O)CC(=O)NCC1CC1 388578595 538433419 /nfs/dbraw/zinc/43/34/19/538433419.db2.gz CUTTWOCDEGHXOB-JTQLQIEISA-N 0 0 183.251 0.840 20 30 ACEDRN C=CCN(C)Cc1nnc(CC)[nH]1 388580095 538433481 /nfs/dbraw/zinc/43/34/81/538433481.db2.gz BAPHWBRBAAYZAX-UHFFFAOYSA-N 0 0 180.255 0.985 20 30 ACEDRN C=C[C@@](C)(O)CC(=O)NCC1CC1 388578596 538433510 /nfs/dbraw/zinc/43/35/10/538433510.db2.gz CUTTWOCDEGHXOB-SNVBAGLBSA-N 0 0 183.251 0.840 20 30 ACEDRN C[C@@H](CC=[NH+]n1cnnc1)C(=O)[O-] 1609737827 1224498500 /nfs/dbraw/zinc/49/85/00/1224498500.db2.gz JYADYLBUAKDZEA-LURJTMIESA-N 0 0 182.183 0.223 20 30 ACEDRN C[C@H](CC=[NH+]n1cnnc1)C(=O)[O-] 1609737828 1224498935 /nfs/dbraw/zinc/49/89/35/1224498935.db2.gz JYADYLBUAKDZEA-ZCFIWIBFSA-N 0 0 182.183 0.223 20 30 ACEDRN O=C([O-])CC1CC(=[NH+]n2cnnc2)C1 1610761553 1224500550 /nfs/dbraw/zinc/50/05/50/1224500550.db2.gz GLNQKSIKEYQMSF-UHFFFAOYSA-N 0 0 194.194 0.367 20 30 ACEDRN CC(=O)Cn1ccc(C#N)cc1=O 1614713654 1224501860 /nfs/dbraw/zinc/50/18/60/1224501860.db2.gz VTFJFAAAUQDJGN-UHFFFAOYSA-N 0 0 176.175 0.309 20 30 ACEDRN C=C(Cl)Cn1cnc(C#N)cc1=O 1614569574 1224501892 /nfs/dbraw/zinc/50/18/92/1224501892.db2.gz DVDOJJNWWZYIMG-UHFFFAOYSA-N 0 0 195.609 0.867 20 30 ACEDRN C=CCN(C)C(=O)c1cnnn1C 388592083 538433945 /nfs/dbraw/zinc/43/39/45/538433945.db2.gz MABBFXBSUFQICS-UHFFFAOYSA-N 0 0 180.211 0.073 20 30 ACEDRN COC1([C@H](C)NC(=O)CC#N)CCC1 1626611315 1224502879 /nfs/dbraw/zinc/50/28/79/1224502879.db2.gz WJWAAFZAQMXKDH-QMMMGPOBSA-N 0 0 196.250 0.974 20 30 ACEDRN COC1([C@@H](C)NC(=O)CC#N)CCC1 1626611314 1224503030 /nfs/dbraw/zinc/50/30/30/1224503030.db2.gz WJWAAFZAQMXKDH-MRVPVSSYSA-N 0 0 196.250 0.974 20 30 ACEDRN CC#CC[N@H+](CC(N)=O)C(C)(C)C 388778079 538437134 /nfs/dbraw/zinc/43/71/34/538437134.db2.gz ITZHAAUTBVWKEZ-UHFFFAOYSA-N 0 0 182.267 0.596 20 30 ACEDRN N#CCC(=O)N1CC2(CCC2)C1 1630232207 1224503955 /nfs/dbraw/zinc/50/39/55/1224503955.db2.gz PKGFMJPDCAIFOA-UHFFFAOYSA-N 0 0 164.208 0.913 20 30 ACEDRN COCCC(=O)NCC1(C#N)CCC1 1639354398 1224506901 /nfs/dbraw/zinc/50/69/01/1224506901.db2.gz UNAUTJLCYOPANI-UHFFFAOYSA-N 0 0 196.250 0.833 20 30 ACEDRN N#Cc1cnn(CC(=O)C(F)F)c1 1641079584 1224509816 /nfs/dbraw/zinc/50/98/16/1224509816.db2.gz MUGTVYMFHQZDGE-UHFFFAOYSA-N 0 0 185.133 0.589 20 30 ACEDRN Cc1nccn1C[C@H](O)CC#N 1641012007 1224509841 /nfs/dbraw/zinc/50/98/41/1224509841.db2.gz DVHAJZQQBZWVIU-MRVPVSSYSA-N 0 0 165.196 0.466 20 30 ACEDRN Cc1nnc(CN(C)C(=O)CC#N)o1 1641069715 1224510049 /nfs/dbraw/zinc/51/00/49/1224510049.db2.gz DHOJOBJARNNHIX-UHFFFAOYSA-N 0 0 194.194 0.250 20 30 ACEDRN CC(C)(C#N)C(=O)Nc1c[nH][nH]c1=O 1641598167 1224510741 /nfs/dbraw/zinc/51/07/41/1224510741.db2.gz MVSXCDUZFRVHQR-UHFFFAOYSA-N 0 0 194.194 0.604 20 30 ACEDRN N#Cc1nccnc1N[C@H]1C[C@@H](O)C1 1655575576 1224515113 /nfs/dbraw/zinc/51/51/13/1224515113.db2.gz LYUZVJWHQVGQQY-KNVOCYPGSA-N 0 0 190.206 0.283 20 30 ACEDRN CC(C)(CC#N)CNC(=O)NCCO 1681879113 1224517438 /nfs/dbraw/zinc/51/74/38/1224517438.db2.gz AVIXGHVABOJXIV-UHFFFAOYSA-N 0 0 199.254 0.218 20 30 ACEDRN C#CCNc1ncco1 1772769101 1224517990 /nfs/dbraw/zinc/51/79/90/1224517990.db2.gz QHRIVEDWFKZXHX-UHFFFAOYSA-N 0 0 122.127 0.720 20 30 ACEDRN C#CCOCC(=O)N1CCCCC1 1772769093 1224518339 /nfs/dbraw/zinc/51/83/39/1224518339.db2.gz OHQYQRKYYCCRQJ-UHFFFAOYSA-N 0 0 181.235 0.649 20 30 ACEDRN Cc1ccc(C#N)cc1OCC(N)=O 229947882 526009650 /nfs/dbraw/zinc/00/96/50/526009650.db2.gz AFRPQOIYSKLELK-UHFFFAOYSA-N 0 0 190.202 0.731 20 30 ACEDRN CC#CCN(C)C(=O)C1CCOCC1 335904686 526345543 /nfs/dbraw/zinc/34/55/43/526345543.db2.gz ZAFFULFHRVMCSL-UHFFFAOYSA-N 0 0 195.262 0.895 20 30 ACEDRN CC#CCNC(=O)c1cncnc1C 335935854 526382459 /nfs/dbraw/zinc/38/24/59/526382459.db2.gz JPAPRIFNEXYKJC-UHFFFAOYSA-N 0 0 189.218 0.538 20 30 ACEDRN N#CC1(C=O)CC1 82027373 526434503 /nfs/dbraw/zinc/43/45/03/526434503.db2.gz ZVJZAKIRDRMLDW-UHFFFAOYSA-N 0 0 95.101 0.489 20 30 ACEDRN N#CCc1ccncc1N 238607734 526487086 /nfs/dbraw/zinc/48/70/86/526487086.db2.gz QJKPDFFHXLGLPQ-UHFFFAOYSA-N 0 0 133.154 0.730 20 30 ACEDRN N#Cc1cn2cccnc2n1 59856991 526772533 /nfs/dbraw/zinc/77/25/33/526772533.db2.gz SAIKPLQVVCDTNC-UHFFFAOYSA-N 0 0 144.137 0.601 20 30 ACEDRN O=CC1(N2CCOCC2)CCOCC1 258217063 527139622 /nfs/dbraw/zinc/13/96/22/527139622.db2.gz YDGJICXNPXVZNT-UHFFFAOYSA-N 0 0 199.250 0.067 20 30 ACEDRN Cc1ncc(C#N)o1 83267230 527222721 /nfs/dbraw/zinc/22/27/21/527222721.db2.gz BZAXQZSUBXXBPH-UHFFFAOYSA-N 0 0 108.100 0.855 20 30 ACEDRN O/N=C\c1ccncn1 100191853 527589729 /nfs/dbraw/zinc/58/97/29/527589729.db2.gz PUVYLIOTFMFXOB-BAQGIRSFSA-N 0 0 123.115 0.285 20 30 ACEDRN