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CC[C@@H]1[NH2+]CC[C@@H]1C#CC(=O)[O-] 685954575 537848649 /nfs/dbraw/zinc/84/86/49/537848649.db2.gz POPRTWXSFAXXCB-YUMQZZPRSA-N 0 0 167.208 0.463 10 30 ACEERN COC(=O)C#C[C@@H]1CC12CC2 685954745 537848705 /nfs/dbraw/zinc/84/87/05/537848705.db2.gz TXXLUTJGDAKIKY-SSDOTTSWSA-N 0 0 150.177 0.963 10 30 ACEERN CCOC(=O)C#Cc1cc[nH]c1 685954720 537848759 /nfs/dbraw/zinc/84/87/59/537848759.db2.gz ZQWIJDQSNQIFME-UHFFFAOYSA-N 0 0 163.176 0.929 10 30 ACEERN CCN1CC[C@H]1C#CC(=O)OC 685954870 537848766 /nfs/dbraw/zinc/84/87/66/537848766.db2.gz YQNHRQNSDBZJJH-MRVPVSSYSA-N 0 0 167.208 0.257 10 30 ACEERN CCCC[C@H]([NH3+])C#CC(=O)[O-] 685954635 537848901 /nfs/dbraw/zinc/84/89/01/537848901.db2.gz RDIGJOOIXKEFLC-ZETCQYMHSA-N 0 0 155.197 0.592 10 30 ACEERN COC(=O)C#CC(C)[C@@H]1CCCO1 685954779 537849049 /nfs/dbraw/zinc/84/90/49/537849049.db2.gz WGUXFBOYXVVLLT-IUCAKERBSA-N 0 0 182.219 0.978 10 30 ACEERN CC[C@@H](C)[NH2+]CC#CC(=O)[O-] 685954577 537849068 /nfs/dbraw/zinc/84/90/68/537849068.db2.gz 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VSMAMQIRPHBQCF-UHFFFAOYSA-N 0 0 165.192 0.170 10 30 ACEERN COC[C@@H](C)C#CC(=O)OC 685954907 537850106 /nfs/dbraw/zinc/85/01/06/537850106.db2.gz YZVQEGNFFSNECI-ZETCQYMHSA-N 0 0 156.181 0.445 10 30 ACEERN C#CCCN(C)CC(F)(F)CNC 685956075 537850785 /nfs/dbraw/zinc/85/07/85/537850785.db2.gz WNNGEOAHVMDZAJ-UHFFFAOYSA-N 0 0 190.237 0.796 10 30 ACEERN C=C1CN(CC(F)(F)CNC)C1 685955350 537851569 /nfs/dbraw/zinc/85/15/69/537851569.db2.gz CUYDUBIWVVJZPL-UHFFFAOYSA-N 0 0 176.210 0.713 10 30 ACEERN C#C[C@H](F)OC 685955497 537851745 /nfs/dbraw/zinc/85/17/45/537851745.db2.gz FUNLTMXVWKGFSA-SCSAIBSYSA-N 0 0 88.081 0.562 10 30 ACEERN C#C[C@@H](F)OC 685955496 537852765 /nfs/dbraw/zinc/85/27/65/537852765.db2.gz FUNLTMXVWKGFSA-BYPYZUCNSA-N 0 0 88.081 0.562 10 30 ACEERN C#CCN(C)CC(F)(F)CNCC 685956577 537854133 /nfs/dbraw/zinc/85/41/33/537854133.db2.gz GHVNTYFYFGEEOJ-UHFFFAOYSA-N 0 0 190.237 0.796 10 30 ACEERN C#Cc1cnn(CC)n1 685956154 537854404 /nfs/dbraw/zinc/85/44/04/537854404.db2.gz 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/nfs/dbraw/zinc/43/15/29/538431529.db2.gz RRKHDNMNKRZWPN-IUCAKERBSA-N 0 0 173.231 0.967 10 30 ACEERN C=CCC[N@H+]1C[C@H](F)C[C@H]1CO 388405020 538431648 /nfs/dbraw/zinc/43/16/48/538431648.db2.gz RRKHDNMNKRZWPN-BDAKNGLRSA-N 0 0 173.231 0.967 10 30 ACEERN C=CCC[N@H+]1C[C@@H](F)C[C@@H]1CO 388405021 538431816 /nfs/dbraw/zinc/43/18/16/538431816.db2.gz RRKHDNMNKRZWPN-DTWKUNHWSA-N 0 0 173.231 0.967 10 30 ACEERN C=CCNC(=O)C1(COC)CC1 388389856 538431976 /nfs/dbraw/zinc/43/19/76/538431976.db2.gz BGBQTPMZJYWQNF-UHFFFAOYSA-N 0 0 169.224 0.715 10 30 ACEERN C=CCCCNS(=O)(=O)N(C)C 388415728 538432512 /nfs/dbraw/zinc/43/25/12/538432512.db2.gz BDSDWZWRNICDRS-UHFFFAOYSA-N 0 0 192.284 0.349 10 30 ACEERN C=CCOCCNC(=O)N(C)C 388414604 538432097 /nfs/dbraw/zinc/43/20/97/538432097.db2.gz AKKIYUWZERHJKM-UHFFFAOYSA-N 0 0 172.228 0.460 10 30 ACEERN C=CCNC(=O)[C@H](O)[C@H](C)CC 388408263 538432191 /nfs/dbraw/zinc/43/21/91/538432191.db2.gz VJHCTRCURMFQJR-HTQZYQBOSA-N 0 0 171.240 0.696 10 30 ACEERN C=CCNC(=O)[C@H](O)[C@@H](C)CC 388408266 538432348 /nfs/dbraw/zinc/43/23/48/538432348.db2.gz VJHCTRCURMFQJR-JGVFFNPUSA-N 0 0 171.240 0.696 10 30 ACEERN C=CCNC(=O)C(C)(C)COC 388416416 538432403 /nfs/dbraw/zinc/43/24/03/538432403.db2.gz BMCSIVWZCAXGDP-UHFFFAOYSA-N 0 0 171.240 0.961 10 30 ACEERN C=CCNC(=O)[C@@H](O)[C@@H](C)CC 388408268 538432419 /nfs/dbraw/zinc/43/24/19/538432419.db2.gz VJHCTRCURMFQJR-YUMQZZPRSA-N 0 0 171.240 0.696 10 30 ACEERN C=CCNC(=O)[C@@H](O)[C@H](C)CC 388408267 538432456 /nfs/dbraw/zinc/43/24/56/538432456.db2.gz VJHCTRCURMFQJR-SFYZADRCSA-N 0 0 171.240 0.696 10 30 ACEERN C=CCCCNC(=O)C(C)(C)O 388473422 538433028 /nfs/dbraw/zinc/43/30/28/538433028.db2.gz OZVCICNRMICRTF-UHFFFAOYSA-N 0 0 171.240 0.840 10 30 ACEERN C=CC[C@H](CO)NC(=O)[C@H]1C[C@H]1C 388597451 538434255 /nfs/dbraw/zinc/43/42/55/538434255.db2.gz DGRJHDJNAWNCCV-HLTSFMKQSA-N 0 0 183.251 0.696 10 30 ACEERN CC#CCNC(=O)N(C)CCOC 388600305 538434314 /nfs/dbraw/zinc/43/43/14/538434314.db2.gz QXKVOSKHEMFPLB-UHFFFAOYSA-N 0 0 184.239 0.298 10 30 ACEERN C=C(C)CCn1cc(C(N)=O)cn1 388614046 538434717 /nfs/dbraw/zinc/43/47/17/538434717.db2.gz CKVSQCVZMWTRBE-UHFFFAOYSA-N 0 0 179.223 0.948 10 30 ACEERN C=C[C@@H](C)NC(=O)Cn1ccnc1 388624102 538435034 /nfs/dbraw/zinc/43/50/34/538435034.db2.gz GJUWZUCAMYOEMJ-MRVPVSSYSA-N 0 0 179.223 0.574 10 30 ACEERN C=C[C@H](C)NC(=O)Cn1ccnc1 388624103 538435234 /nfs/dbraw/zinc/43/52/34/538435234.db2.gz GJUWZUCAMYOEMJ-QMMMGPOBSA-N 0 0 179.223 0.574 10 30 ACEERN C=CC[C@@H](CO)NC(=O)C1(C)CC1 388690077 538436064 /nfs/dbraw/zinc/43/60/64/538436064.db2.gz KQMKWFRAPXVXHM-QMMMGPOBSA-N 0 0 183.251 0.840 10 30 ACEERN CC#CCCNC(=O)[C@@H](C)COC 388680623 538436126 /nfs/dbraw/zinc/43/61/26/538436126.db2.gz BLMWJIWMEIBGSD-VIFPVBQESA-N 0 0 183.251 0.799 10 30 ACEERN C=CCOCCNC(=O)CCC(C)=O 388698476 538436180 /nfs/dbraw/zinc/43/61/80/538436180.db2.gz NOJCUQOTJSSFNE-UHFFFAOYSA-N 0 0 199.250 0.674 10 30 ACEERN C=CC[C@H](CO)NC(=O)C1(C)CC1 388690076 538436242 /nfs/dbraw/zinc/43/62/42/538436242.db2.gz KQMKWFRAPXVXHM-MRVPVSSYSA-N 0 0 183.251 0.840 10 30 ACEERN CC#CCCNC(=O)[C@H](C)COC 388680615 538436316 /nfs/dbraw/zinc/43/63/16/538436316.db2.gz BLMWJIWMEIBGSD-SECBINFHSA-N 0 0 183.251 0.799 10 30 ACEERN C=CCOCCNC(=O)[C@H](C)OC 388738772 538436721 /nfs/dbraw/zinc/43/67/21/538436721.db2.gz XJCIAFWGKAQYKZ-QMMMGPOBSA-N 0 0 187.239 0.340 10 30 ACEERN C=CCOCCNC(=O)[C@@H](C)OC 388738770 538436889 /nfs/dbraw/zinc/43/68/89/538436889.db2.gz XJCIAFWGKAQYKZ-MRVPVSSYSA-N 0 0 187.239 0.340 10 30 ACEERN C=CC[C@H](CO)NC(=O)NC(C)C 388823035 538437798 /nfs/dbraw/zinc/43/77/98/538437798.db2.gz UMMVDXHRBGZORK-MRVPVSSYSA-N 0 0 186.255 0.631 10 30 ACEERN C=C(C)C[N@@H+](C)C[C@@](C)(O)C(C)=O 388769871 538436998 /nfs/dbraw/zinc/43/69/98/538436998.db2.gz GJXWTOINEDAFPB-SNVBAGLBSA-N 0 0 185.267 0.834 10 30 ACEERN C=C(C)C[N@@H+](C)C[C@](C)(O)C(C)=O 388769869 538437196 /nfs/dbraw/zinc/43/71/96/538437196.db2.gz GJXWTOINEDAFPB-JTQLQIEISA-N 0 0 185.267 0.834 10 30 ACEERN C=CCOCC(=O)N1CC(C)(F)C1 388819265 538437690 /nfs/dbraw/zinc/43/76/90/538437690.db2.gz SXKQRSSFRGDVON-UHFFFAOYSA-N 0 0 187.214 0.759 10 30 ACEERN C=CC[C@@H](CO)NC(=O)NC(C)C 388823037 538437863 /nfs/dbraw/zinc/43/78/63/538437863.db2.gz UMMVDXHRBGZORK-QMMMGPOBSA-N 0 0 186.255 0.631 10 30 ACEERN C=CC[C@H](CO)NC(=O)[C@@H](C)OC 388866835 538438100 /nfs/dbraw/zinc/43/81/00/538438100.db2.gz FYHVEJMRAXOTJY-HTQZYQBOSA-N 0 0 187.239 0.075 10 30 ACEERN C=CCNC(=O)[C@@]1(OC)CCOC1 388848594 538438211 /nfs/dbraw/zinc/43/82/11/538438211.db2.gz ZVDAMJCIOZNRFA-SECBINFHSA-N 0 0 185.223 0.094 10 30 ACEERN C=CC[C@H](CO)NC(=O)[C@H](C)OC 388866836 538438241 /nfs/dbraw/zinc/43/82/41/538438241.db2.gz FYHVEJMRAXOTJY-JGVFFNPUSA-N 0 0 187.239 0.075 10 30 ACEERN C=CC[C@@H](CO)NC(=O)[C@@H](C)OC 388866838 538438396 /nfs/dbraw/zinc/43/83/96/538438396.db2.gz FYHVEJMRAXOTJY-SFYZADRCSA-N 0 0 187.239 0.075 10 30 ACEERN C=CC[C@@H](CO)NC(=O)[C@H](C)OC 388866842 538438511 /nfs/dbraw/zinc/43/85/11/538438511.db2.gz FYHVEJMRAXOTJY-YUMQZZPRSA-N 0 0 187.239 0.075 10 30 ACEERN C=CC[C@@H](CO)Nc1cncc(C)n1 388901110 538438542 /nfs/dbraw/zinc/43/85/42/538438542.db2.gz VLPVYGUZKIUCSJ-VIFPVBQESA-N 0 0 193.250 0.556 10 30 ACEERN C=CCCC(=O)N[C@@H]1[C@H]2COC[C@H]21 388951912 538438665 /nfs/dbraw/zinc/43/86/65/538438665.db2.gz ZXSSWAWGCFUOOM-MBTKJCJQSA-N 0 0 181.235 0.714 10 30 ACEERN C=CC[C@@H](CO)[NH2+]Cc1[nH]ncc1C 389205783 538439114 /nfs/dbraw/zinc/43/91/14/538439114.db2.gz GNBHWSAARYGGTJ-VIFPVBQESA-N 0 0 195.266 0.745 10 30 ACEERN C=CC[C@@H](CO)CNc1cccnn1 389231628 538439120 /nfs/dbraw/zinc/43/91/20/538439120.db2.gz UCVYLOUMEDKVKE-SECBINFHSA-N 0 0 193.250 0.495 10 30 ACEERN C=CC[C@H](CO)[NH2+]Cc1[nH]ncc1C 389205769 538439150 /nfs/dbraw/zinc/43/91/50/538439150.db2.gz GNBHWSAARYGGTJ-SECBINFHSA-N 0 0 195.266 0.745 10 30 ACEERN C=CC[C@H](CO)CNc1cccnn1 389231629 538439257 /nfs/dbraw/zinc/43/92/57/538439257.db2.gz UCVYLOUMEDKVKE-VIFPVBQESA-N 0 0 193.250 0.495 10 30 ACEERN C=CCNC(=O)NCC1(CCO)CC1 392887801 538441118 /nfs/dbraw/zinc/44/11/18/538441118.db2.gz XVDSDAFRPSYRGG-UHFFFAOYSA-N 0 0 198.266 0.634 10 30 ACEERN C=CCNC(=O)CNCc1cocn1 389351500 538441180 /nfs/dbraw/zinc/44/11/80/538441180.db2.gz OIKBFXILRFBAMQ-UHFFFAOYSA-N 0 0 195.222 0.066 10 30 ACEERN CCOC(=O)[C@@H]1O[C@@]12CO[C@@H](C)C2 401897184 538441495 /nfs/dbraw/zinc/44/14/95/538441495.db2.gz YLMLEZMEWLECLY-ZKWXMUAHSA-N 0 0 186.207 0.496 10 30 ACEERN CCOC(=O)[C@@H]1O[C@]12CO[C@H](C)C2 401897181 538441571 /nfs/dbraw/zinc/44/15/71/538441571.db2.gz YLMLEZMEWLECLY-BKPPORCPSA-N 0 0 186.207 0.496 10 30 ACEERN CCOC(=O)[C@@H]1O[C@@]12CO[C@H](C)C2 401897182 538441581 /nfs/dbraw/zinc/44/15/81/538441581.db2.gz YLMLEZMEWLECLY-FJXKBIBVSA-N 0 0 186.207 0.496 10 30 ACEERN CCOC(=O)[C@@H]1O[C@]12CO[C@@H](C)C2 401897180 538441588 /nfs/dbraw/zinc/44/15/88/538441588.db2.gz YLMLEZMEWLECLY-ACLDMZEESA-N 0 0 186.207 0.496 10 30 ACEERN CC(C)(C#N)Cn1ccc(=O)c(N)c1 405116573 538441670 /nfs/dbraw/zinc/44/16/70/538441670.db2.gz XLJQTEKMYZJXBW-UHFFFAOYSA-N 0 0 191.234 0.980 10 30 ACEERN COC(=O)C#Cc1cnsc1 405043680 538441673 /nfs/dbraw/zinc/44/16/73/538441673.db2.gz ZTSKAIMLYVKVJY-UHFFFAOYSA-N 0 0 167.189 0.668 10 30 ACEERN CC(C)(C#N)Cn1cnc(N)n1 405092242 538441682 /nfs/dbraw/zinc/44/16/82/538441682.db2.gz HHIHDBWHYINTEJ-UHFFFAOYSA-N 0 0 165.200 0.410 10 30 ACEERN CC1(F)CN(c2ncncc2C#N)C1 591940608 538441927 /nfs/dbraw/zinc/44/19/27/538441927.db2.gz ZLFKKSRJILHYCL-UHFFFAOYSA-N 0 0 192.197 0.896 10 30 ACEERN CC(C)(C#N)Cn1cc(N)ccc1=O 405088913 538441699 /nfs/dbraw/zinc/44/16/99/538441699.db2.gz FNMRGRVARVJFLJ-UHFFFAOYSA-N 0 0 191.234 0.980 10 30 ACEERN CC(C)(C#N)Cn1cccc(N)c1=O 405093258 538441718 /nfs/dbraw/zinc/44/17/18/538441718.db2.gz HVZLSYIXDHKLTK-UHFFFAOYSA-N 0 0 191.234 0.980 10 30 ACEERN CC(C)(C#N)Cn1ccc(N)n1 405083045 538441742 /nfs/dbraw/zinc/44/17/42/538441742.db2.gz BIZLQRZCECZQHW-UHFFFAOYSA-N 0 0 164.212 1.015 10 30 ACEERN C=CCCCn1cc(N)nn1 404482082 538441764 /nfs/dbraw/zinc/44/17/64/538441764.db2.gz FXIJQELNVFCFPZ-UHFFFAOYSA-N 0 0 152.201 0.827 10 30 ACEERN COCC#Cc1cc(N)ccn1 585145125 538441876 /nfs/dbraw/zinc/44/18/76/538441876.db2.gz DKGRPXSPSOBGGK-UHFFFAOYSA-N 0 0 162.192 0.662 10 30 ACEERN [NH3+]CC#Cc1ccc(C(=O)[O-])s1 585145112 538441890 /nfs/dbraw/zinc/44/18/90/538441890.db2.gz YBSDHEKOAYQJFT-UHFFFAOYSA-N 0 0 181.216 0.757 10 30 ACEERN Cc1nccnc1C#CC(C)(C)O 585145120 538441911 /nfs/dbraw/zinc/44/19/11/538441911.db2.gz YRJCBBLGQYNTRJ-UHFFFAOYSA-N 0 0 176.219 0.907 10 30 ACEERN Nc1ccc(C#CCCCO)nc1 585145133 538441912 /nfs/dbraw/zinc/44/19/12/538441912.db2.gz YXOZEPSCTXLJOB-UHFFFAOYSA-N 0 0 176.219 0.788 10 30 ACEERN COCC#Cc1ncnc2[nH]ccc12 585145121 538441913 /nfs/dbraw/zinc/44/19/13/538441913.db2.gz DHHKRYGTEGAKMD-UHFFFAOYSA-N 0 0 187.202 0.907 10 30 ACEERN Cc1nsc(C#CC(C)(C)O)n1 585145137 538441914 /nfs/dbraw/zinc/44/19/14/538441914.db2.gz ZGDXMGVOPLOTFB-UHFFFAOYSA-N 0 0 182.248 0.969 10 30 ACEERN CC(C)(O)C#Cc1nncs1 585145142 538441872 /nfs/dbraw/zinc/44/18/72/538441872.db2.gz ZIHUQNSAQIEHTH-UHFFFAOYSA-N 0 0 168.221 0.661 10 30 ACEERN COCC#Cc1cn[nH]c1 585145144 538441875 /nfs/dbraw/zinc/44/18/75/538441875.db2.gz FAMTXICUIDDZGY-UHFFFAOYSA-N 0 0 136.154 0.408 10 30 ACEERN CO[C@@H]1CCC[C@]12O[C@H]2C#N 669382240 538445705 /nfs/dbraw/zinc/44/57/05/538445705.db2.gz BYAXOWSFUUKNHP-CSMHCCOUSA-N 0 0 153.181 0.846 10 30 ACEERN Cn1cc([C@@]2(C)O[C@@H]2C#N)cn1 669382297 538445725 /nfs/dbraw/zinc/44/57/25/538445725.db2.gz FYJJYNKAGIYILI-HTQZYQBOSA-N 0 0 163.180 0.558 10 30 ACEERN CO[C@@H]1CCC[C@@]12O[C@@H]2C#N 669382231 538445784 /nfs/dbraw/zinc/44/57/84/538445784.db2.gz BYAXOWSFUUKNHP-BWZBUEFSSA-N 0 0 153.181 0.846 10 30 ACEERN CO[C@@H]1CCC[C@@]12O[C@H]2C#N 669382241 538445788 /nfs/dbraw/zinc/44/57/88/538445788.db2.gz BYAXOWSFUUKNHP-GJMOJQLCSA-N 0 0 153.181 0.846 10 30 ACEERN Cn1cc([C@@]2(C)O[C@H]2C#N)cn1 669382298 538445814 /nfs/dbraw/zinc/44/58/14/538445814.db2.gz FYJJYNKAGIYILI-JGVFFNPUSA-N 0 0 163.180 0.558 10 30 ACEERN Cn1cnc([C@@]2(C)O[C@@H]2C#N)c1 669383226 538446587 /nfs/dbraw/zinc/44/65/87/538446587.db2.gz OSBXZQWLOPNERO-HTQZYQBOSA-N 0 0 163.180 0.558 10 30 ACEERN CO[C@@H]1CCC[C@]12O[C@@H]2C#N 669382243 538445913 /nfs/dbraw/zinc/44/59/13/538445913.db2.gz BYAXOWSFUUKNHP-PRJMDXOYSA-N 0 0 153.181 0.846 10 30 ACEERN Cn1cc([C@]2(C)O[C@H]2C#N)cn1 669382300 538445949 /nfs/dbraw/zinc/44/59/49/538445949.db2.gz FYJJYNKAGIYILI-YUMQZZPRSA-N 0 0 163.180 0.558 10 30 ACEERN Cn1cc([C@]2(C)O[C@@H]2C#N)cn1 669382299 538446010 /nfs/dbraw/zinc/44/60/10/538446010.db2.gz FYJJYNKAGIYILI-SFYZADRCSA-N 0 0 163.180 0.558 10 30 ACEERN CCO[C@@H]1COCC[C@]12O[C@H]2C#N 669382717 538446642 /nfs/dbraw/zinc/44/66/42/538446642.db2.gz KCEZUVBRTJJDHW-DJLDLDEBSA-N 0 0 183.207 0.473 10 30 ACEERN Cn1cnc([C@@]2(C)O[C@H]2C#N)c1 669383227 538446208 /nfs/dbraw/zinc/44/62/08/538446208.db2.gz OSBXZQWLOPNERO-JGVFFNPUSA-N 0 0 163.180 0.558 10 30 ACEERN CCO[C@@H]1COCC[C@@]12O[C@H]2C#N 669382720 538446210 /nfs/dbraw/zinc/44/62/10/538446210.db2.gz KCEZUVBRTJJDHW-YIZRAAEISA-N 0 0 183.207 0.473 10 30 ACEERN Cn1cnc([C@]2(C)O[C@@H]2C#N)c1 669383229 538446240 /nfs/dbraw/zinc/44/62/40/538446240.db2.gz OSBXZQWLOPNERO-SFYZADRCSA-N 0 0 163.180 0.558 10 30 ACEERN CCCn1cc([C@]2(C)O[C@@H]2C#N)nn1 669384591 538446804 /nfs/dbraw/zinc/44/68/04/538446804.db2.gz YLFFFAGLIPFIFU-BDAKNGLRSA-N 0 0 192.222 0.826 10 30 ACEERN Cn1cnc([C@]2(C)O[C@H]2C#N)c1 669383230 538446271 /nfs/dbraw/zinc/44/62/71/538446271.db2.gz OSBXZQWLOPNERO-YUMQZZPRSA-N 0 0 163.180 0.558 10 30 ACEERN CCn1cc([C@@]2(C)O[C@@H]2C#N)nn1 669383816 538446287 /nfs/dbraw/zinc/44/62/87/538446287.db2.gz LHINGTAGOLCIKW-HTQZYQBOSA-N 0 0 178.195 0.436 10 30 ACEERN CCn1cc([C@]2(C)O[C@@H]2C#N)nn1 669383820 538446321 /nfs/dbraw/zinc/44/63/21/538446321.db2.gz LHINGTAGOLCIKW-SFYZADRCSA-N 0 0 178.195 0.436 10 30 ACEERN CCO[C@@H]1COCC[C@]12O[C@@H]2C#N 669382719 538446366 /nfs/dbraw/zinc/44/63/66/538446366.db2.gz KCEZUVBRTJJDHW-IWSPIJDZSA-N 0 0 183.207 0.473 10 30 ACEERN CCO[C@@H]1COCC[C@@]12O[C@@H]2C#N 669382718 538446374 /nfs/dbraw/zinc/44/63/74/538446374.db2.gz KCEZUVBRTJJDHW-HLTSFMKQSA-N 0 0 183.207 0.473 10 30 ACEERN CCn1cc([C@]2(C)O[C@H]2C#N)nn1 669383821 538446555 /nfs/dbraw/zinc/44/65/55/538446555.db2.gz LHINGTAGOLCIKW-YUMQZZPRSA-N 0 0 178.195 0.436 10 30 ACEERN CCn1cc([C@@]2(C)O[C@H]2C#N)nn1 669383818 538446515 /nfs/dbraw/zinc/44/65/15/538446515.db2.gz LHINGTAGOLCIKW-JGVFFNPUSA-N 0 0 178.195 0.436 10 30 ACEERN CO[C@@H]1CC[C@@]12O[C@H]2C#N 669384003 538446789 /nfs/dbraw/zinc/44/67/89/538446789.db2.gz MHOMSSFXTQVSHL-DSYKOEDSSA-N 0 0 139.154 0.456 10 30 ACEERN CCCn1cc([C@@]2(C)O[C@@H]2C#N)nn1 669384594 538446807 /nfs/dbraw/zinc/44/68/07/538446807.db2.gz YLFFFAGLIPFIFU-RKDXNWHRSA-N 0 0 192.222 0.826 10 30 ACEERN CO[C@@H]1CC[C@@]12O[C@@H]2C#N 669384008 538446830 /nfs/dbraw/zinc/44/68/30/538446830.db2.gz MHOMSSFXTQVSHL-FSDSQADBSA-N 0 0 139.154 0.456 10 30 ACEERN CCCn1cc([C@@]2(C)O[C@H]2C#N)nn1 669384592 538447004 /nfs/dbraw/zinc/44/70/04/538447004.db2.gz YLFFFAGLIPFIFU-DTWKUNHWSA-N 0 0 192.222 0.826 10 30 ACEERN CO[C@@H]1CC[C@]12O[C@H]2C#N 669384010 538447043 /nfs/dbraw/zinc/44/70/43/538447043.db2.gz MHOMSSFXTQVSHL-VQVTYTSYSA-N 0 0 139.154 0.456 10 30 ACEERN CCCn1cc([C@]2(C)O[C@H]2C#N)nn1 669384593 538447060 /nfs/dbraw/zinc/44/70/60/538447060.db2.gz YLFFFAGLIPFIFU-IUCAKERBSA-N 0 0 192.222 0.826 10 30 ACEERN CO[C@@H]1CC[C@]12O[C@@H]2C#N 669384009 538447062 /nfs/dbraw/zinc/44/70/62/538447062.db2.gz MHOMSSFXTQVSHL-QYNIQEEDSA-N 0 0 139.154 0.456 10 30 ACEERN Cn1cc([C@H]2C[C@@H]2C=O)cn1 675050989 538447471 /nfs/dbraw/zinc/44/74/71/538447471.db2.gz FFNHLYUFLYJAAZ-SVRRBLITSA-N 0 0 150.181 0.723 10 30 ACEERN CCSC(C=O)=CO 675050320 538447591 /nfs/dbraw/zinc/44/75/91/538447591.db2.gz QAHSLKNHCGKCIJ-UHFFFAOYSA-N 0 0 132.184 0.506 10 30 ACEERN Cn1cc([C@H]2C[C@H]2C=O)cn1 675050990 538447670 /nfs/dbraw/zinc/44/76/70/538447670.db2.gz FFNHLYUFLYJAAZ-XPUUQOCRSA-N 0 0 150.181 0.723 10 30 ACEERN COC(=O)C[C@@]1([C@@H]2CO2)CCOC1 675052407 538448134 /nfs/dbraw/zinc/44/81/34/538448134.db2.gz DVRPIPDHIWGUOL-CBAPKCEASA-N 0 0 186.207 0.355 10 30 ACEERN COC(=O)C[C@]1([C@H]2CO2)CCOC1 675052410 538448107 /nfs/dbraw/zinc/44/81/07/538448107.db2.gz DVRPIPDHIWGUOL-VXNVDRBHSA-N 0 0 186.207 0.355 10 30 ACEERN COC(=O)C[C@]1([C@@H]2CO2)CCOC1 675052409 538448288 /nfs/dbraw/zinc/44/82/88/538448288.db2.gz DVRPIPDHIWGUOL-IONNQARKSA-N 0 0 186.207 0.355 10 30 ACEERN COC(=O)C[C@@]1([C@H]2CO2)CCOC1 675052404 538448362 /nfs/dbraw/zinc/44/83/62/538448362.db2.gz DVRPIPDHIWGUOL-APPZFPTMSA-N 0 0 186.207 0.355 10 30 ACEERN CN(C)Cc1nn(C)cc1CC#N 675055882 538448537 /nfs/dbraw/zinc/44/85/37/538448537.db2.gz AZUCKDSDFYKLSP-UHFFFAOYSA-N 0 0 178.239 0.548 10 30 ACEERN CCN(C)Cc1nn(C)cc1CC#N 675056214 538449123 /nfs/dbraw/zinc/44/91/23/538449123.db2.gz LVAVYUFVMLIYBL-UHFFFAOYSA-N 0 0 192.266 0.938 10 30 ACEERN Cn1cc(CC#N)c(CN2CCC2)n1 675056034 538449380 /nfs/dbraw/zinc/44/93/80/538449380.db2.gz IVXSTASIRPKCBP-UHFFFAOYSA-N 0 0 190.250 0.692 10 30 ACEERN C#CCN(C)c1ccc(C=O)nc1 675064008 538450624 /nfs/dbraw/zinc/45/06/24/538450624.db2.gz FFQVCSGMNWMSJH-UHFFFAOYSA-N 0 0 174.203 0.964 10 30 ACEERN CC/C(=N/O)C(C)(C)NO 103558300 541304730 /nfs/dbraw/zinc/30/47/30/541304730.db2.gz CYQFFEIFNBPKAR-ALCCZGGFSA-N 0 0 146.190 0.984 10 30 ACEERN N#CC[C@@H]1CCO1 142009631 541305595 /nfs/dbraw/zinc/30/55/95/541305595.db2.gz FHGSBCFTVADUIO-RXMQYKEDSA-N 0 0 97.117 0.689 10 30 ACEERN N#CC[C@H]1CCO1 142009801 541305690 /nfs/dbraw/zinc/30/56/90/541305690.db2.gz FHGSBCFTVADUIO-YFKPBYRVSA-N 0 0 97.117 0.689 10 30 ACEERN C#Cc1ccon1 142786828 541306005 /nfs/dbraw/zinc/30/60/05/541306005.db2.gz DPBZSBUGNBCPFV-UHFFFAOYSA-N 0 0 93.085 0.656 10 30 ACEERN CCO/C=C(\C)C(=O)C(=O)OC 144701950 541307337 /nfs/dbraw/zinc/30/73/37/541307337.db2.gz SKQZVOMZHTUKHL-AATRIKPKSA-N 0 0 172.180 0.669 10 30 ACEERN C=CCCC(=O)N(C)[C@@H](C)CO 158766351 541310265 /nfs/dbraw/zinc/31/02/65/541310265.db2.gz BKPIZBHRLWAXEC-QMMMGPOBSA-N 0 0 171.240 0.792 10 30 ACEERN C=CCCC(=O)N(C)[C@H](C)CO 158766502 541310458 /nfs/dbraw/zinc/31/04/58/541310458.db2.gz BKPIZBHRLWAXEC-MRVPVSSYSA-N 0 0 171.240 0.792 10 30 ACEERN CC#CCCNC(=O)COC 163342274 541311653 /nfs/dbraw/zinc/31/16/53/541311653.db2.gz ALHSYKZJUFREJN-UHFFFAOYSA-N 0 0 155.197 0.162 10 30 ACEERN C#CC1CCS(=O)(=O)CC1 219242951 541318351 /nfs/dbraw/zinc/31/83/51/541318351.db2.gz WXOKRCIQMSHMCL-UHFFFAOYSA-N 0 0 158.222 0.444 10 30 ACEERN C=CCn1cc(N)c(C(=O)OC)n1 229722052 541320415 /nfs/dbraw/zinc/32/04/15/541320415.db2.gz JCZBOFNBXKRXLN-UHFFFAOYSA-N 0 0 181.195 0.438 10 30 ACEERN C=CCn1cc(N)c(C(=O)OCC)n1 229726346 541320468 /nfs/dbraw/zinc/32/04/68/541320468.db2.gz PFPJUIOKCFNDNL-UHFFFAOYSA-N 0 0 195.222 0.828 10 30 ACEERN CCOC(=O)c1nn(CC#N)cc1N 229726605 541320517 /nfs/dbraw/zinc/32/05/17/541320517.db2.gz PCURQLDXHBARSL-UHFFFAOYSA-N 0 0 194.194 0.166 10 30 ACEERN CCOC1CC2(C1)O[C@@H]2C(=O)OC 233734683 541323309 /nfs/dbraw/zinc/32/33/09/541323309.db2.gz QKIZNRHLTNHCQN-KDIYEYIXSA-N 0 0 186.207 0.496 10 30 ACEERN CCOC(=O)[C@H]1OC12CC(OC)C2 233707897 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/nfs/dbraw/zinc/56/81/87/573568187.db2.gz BWZZXRNBZXXJCC-NTSWFWBYSA-N 0 0 162.210 0.009 10 30 ACEERN CC#C[C@]1(C)O[C@@H]1CO 224323345 573568205 /nfs/dbraw/zinc/56/82/05/573568205.db2.gz SBNKWBJVGWWLEM-RQJHMYQMSA-N 0 0 126.155 0.160 10 30 ACEERN CC#C[C@H](O)[C@@]1(OC)C=C[C@H](OC)O1 307002991 572876249 /nfs/dbraw/zinc/87/62/49/572876249.db2.gz BQKAHBQWXAELPV-IVZWLZJFSA-N 0 0 198.218 0.272 10 30 ACEERN N#C[C@H]1CCCOC1=O 75521357 572876285 /nfs/dbraw/zinc/87/62/85/572876285.db2.gz ARDZNHQQPFZZMS-RXMQYKEDSA-N 0 0 125.127 0.463 10 30 ACEERN CN[C@](C)(C#N)CSC1COC1 86195691 572889871 /nfs/dbraw/zinc/88/98/71/572889871.db2.gz WAYUPTOLBHDFSB-MRVPVSSYSA-N 0 0 186.280 0.620 10 30 ACEERN C#CCNC(=O)[C@H](CC)OCC 307970141 572889950 /nfs/dbraw/zinc/88/99/50/572889950.db2.gz GMOAJYYLAUWPSN-QMMMGPOBSA-N 0 0 169.224 0.551 10 30 ACEERN C[C@@H](C#N)N(C)CCCCC(N)=O 308170463 572890022 /nfs/dbraw/zinc/89/00/22/572890022.db2.gz CHCQBYSHMITISD-QMMMGPOBSA-N 0 0 183.255 0.486 10 30 ACEERN CCN[C@@H](C#N)CSC1COC1 86195735 572890044 /nfs/dbraw/zinc/89/00/44/572890044.db2.gz AGPNNJNTLIQDMS-ZETCQYMHSA-N 0 0 186.280 0.620 10 30 ACEERN CC#CCOC(=O)C(C)(C)OC 307969577 572890051 /nfs/dbraw/zinc/89/00/51/572890051.db2.gz GBRKODMHNWSMJW-UHFFFAOYSA-N 0 0 170.208 0.978 10 30 ACEERN Cc1cncnc1-c1n[nH]nc1C#N 75618824 572890080 /nfs/dbraw/zinc/89/00/80/572890080.db2.gz BRRHFADUBXAFSV-UHFFFAOYSA-N 0 0 186.178 0.442 10 30 ACEERN Cc1nccnc1-c1n[nH]nc1C#N 75618799 572890097 /nfs/dbraw/zinc/89/00/97/572890097.db2.gz MVTKHKSNNBOYTK-UHFFFAOYSA-N 0 0 186.178 0.442 10 30 ACEERN C#C[C@H](NCCC)c1cnn(C)n1 308170616 572890148 /nfs/dbraw/zinc/89/01/48/572890148.db2.gz CKNXFEZMLRIDGZ-QMMMGPOBSA-N 0 0 178.239 0.489 10 30 ACEERN C=C(CC)[C@@H](O)[C@@H](C)CO 307067583 572890180 /nfs/dbraw/zinc/89/01/80/572890180.db2.gz SOKGIVPVEJCNRA-JGVFFNPUSA-N 0 0 144.214 0.942 10 30 ACEERN CCCCC(=O)N[C@H](C#N)COC 308168308 572890211 /nfs/dbraw/zinc/89/02/11/572890211.db2.gz AMAOWXKOHLNRPM-MRVPVSSYSA-N 0 0 184.239 0.831 10 30 ACEERN C=CCO[C@@H](C)CNC(=O)CC#N 308169313 572890236 /nfs/dbraw/zinc/89/02/36/572890236.db2.gz BXFAOOAIIXDZNI-QMMMGPOBSA-N 0 0 182.223 0.607 10 30 ACEERN N#Cc1cc2c(N)ncnc2nc1N 224325431 573568306 /nfs/dbraw/zinc/56/83/06/573568306.db2.gz GQYLEQVMKUEBKC-UHFFFAOYSA-N 0 0 186.178 0.061 10 30 ACEERN COC[C@@H](C)NC(=O)CCC=O 307978583 572892050 /nfs/dbraw/zinc/89/20/50/572892050.db2.gz NEVGHWRBKXPJSQ-SSDOTTSWSA-N 0 0 173.212 0.117 10 30 ACEERN COCCN(C)[C@@H](C#N)COC 307978397 572892081 /nfs/dbraw/zinc/89/20/81/572892081.db2.gz NCOXDLPPYBQQGB-QMMMGPOBSA-N 0 0 172.228 0.103 10 30 ACEERN C/C=C/C(=O)O[C@H](C=O)CF 237994383 572915439 /nfs/dbraw/zinc/91/54/39/572915439.db2.gz DSONETYYEFWWIC-SZKDQXIBSA-N 0 0 160.144 0.643 10 30 ACEERN N#CCN(C(=O)[C@H]1CCO1)C1CC1 308188710 572915446 /nfs/dbraw/zinc/91/54/46/572915446.db2.gz LQQYTEYZGCLGFQ-MRVPVSSYSA-N 0 0 180.207 0.290 10 30 ACEERN CC1CN(CCC#N)C1 86681344 573569618 /nfs/dbraw/zinc/56/96/18/573569618.db2.gz CMNSSQUMNYKKQX-UHFFFAOYSA-N 0 0 124.187 0.852 10 30 ACEERN N#CCCN1CCCOC1=O 86681347 573569635 /nfs/dbraw/zinc/56/96/35/573569635.db2.gz ULIHGPQXIZYSOQ-UHFFFAOYSA-N 0 0 154.169 0.742 10 30 ACEERN C[C@H]1CC[C@H](C)OS(=O)(=O)O1 59618195 573569653 /nfs/dbraw/zinc/56/96/53/573569653.db2.gz FFNNTDFOYJVHHU-WDSKDSINSA-N 0 0 180.225 0.835 10 30 ACEERN N#C[C@@H]1CCC[C@H]1N1CCNC1=O 86681531 573569704 /nfs/dbraw/zinc/56/97/04/573569704.db2.gz GCLKHSKCGRXNJM-JGVFFNPUSA-N 0 0 179.223 0.704 10 30 ACEERN C[C@@H](O)[C@@H]1CCC=CC1=O 238433484 573569724 /nfs/dbraw/zinc/56/97/24/573569724.db2.gz DXRXLXGIQHEZPT-RQJHMYQMSA-N 0 0 140.182 0.903 10 30 ACEERN Cn1cc(C=NOCC(F)F)nn1 393536870 573569742 /nfs/dbraw/zinc/56/97/42/573569742.db2.gz HJYJYJXTCDRFAY-UHFFFAOYSA-N 0 0 190.153 0.431 10 30 ACEERN CC[C@@H](C#N)N[C@@H](C)CC(=O)OC 308179817 572903617 /nfs/dbraw/zinc/90/36/17/572903617.db2.gz GUBLSDVNXWPOOA-YUMQZZPRSA-N 0 0 184.239 0.830 10 30 ACEERN C#CCN(CC=C)C(=O)CC(C)=O 308179384 572903623 /nfs/dbraw/zinc/90/36/23/572903623.db2.gz BYADIIJCIYXWQJ-UHFFFAOYSA-N 0 0 179.219 0.613 10 30 ACEERN COC[C@H](O)C[C@@]1(C#N)CCOC1 308180377 572903698 /nfs/dbraw/zinc/90/36/98/572903698.db2.gz GXTJFLMDXHAWNI-RKDXNWHRSA-N 0 0 185.223 0.314 10 30 ACEERN C[C@@]1(NC(=O)CCS)CCOC1 235397758 572903701 /nfs/dbraw/zinc/90/37/01/572903701.db2.gz AJHJPWJSVSWOLC-MRVPVSSYSA-N 0 0 189.280 0.602 10 30 ACEERN N#CCCNCCC(=O)NC1CC1 86275881 572903702 /nfs/dbraw/zinc/90/37/02/572903702.db2.gz PVOOZJUMKYRDBC-UHFFFAOYSA-N 0 0 181.239 0.158 10 30 ACEERN Cc1ccc(C(=O)N(C)CC=O)nn1 714589182 572903708 /nfs/dbraw/zinc/90/37/08/572903708.db2.gz BIFBBDBWJHMWOZ-UHFFFAOYSA-N 0 0 193.206 0.056 10 30 ACEERN N#Cc1cnn(CCCCCO)c1 308178250 572903726 /nfs/dbraw/zinc/90/37/26/572903726.db2.gz BJYBKTKXUPMMFC-UHFFFAOYSA-N 0 0 179.223 0.917 10 30 ACEERN CN(CC=O)c1ccncc1C#N 714588423 572903809 /nfs/dbraw/zinc/90/38/09/572903809.db2.gz ZQYJMNJKEKBULD-UHFFFAOYSA-N 0 0 175.191 0.588 10 30 ACEERN C[C@](C#N)(OCCO)[C@H]1CCCO1 308179372 572903815 /nfs/dbraw/zinc/90/38/15/572903815.db2.gz BXMZCGIDNCTQHR-RKDXNWHRSA-N 0 0 185.223 0.457 10 30 ACEERN CC(C)[C@H](O)c1c(C#N)cnn1C 75853840 572903892 /nfs/dbraw/zinc/90/38/92/572903892.db2.gz MIJCGTGMPZXEJD-VIFPVBQESA-N 0 0 179.223 0.981 10 30 ACEERN COC[C@@H](O)C[C@@](C)(C#N)C(C)=O 308179699 572903897 /nfs/dbraw/zinc/90/38/97/572903897.db2.gz GQLNFHQPALNRSB-IUCAKERBSA-N 0 0 185.223 0.503 10 30 ACEERN C[C@H](C#N)NCCCC(=O)NC1CC1 86276010 572903914 /nfs/dbraw/zinc/90/39/14/572903914.db2.gz RJAZGLSMBJNSRV-MRVPVSSYSA-N 0 0 195.266 0.547 10 30 ACEERN C[C@H](C#N)CN1CCCNC1=O 86681430 573569771 /nfs/dbraw/zinc/56/97/71/573569771.db2.gz AWFMXAFERBCOEO-SSDOTTSWSA-N 0 0 167.212 0.561 10 30 ACEERN COCCOC[C@@H]1OCC[C@@H]1C#N 308186215 572913513 /nfs/dbraw/zinc/91/35/13/572913513.db2.gz FYQQSTLERHKNRP-BDAKNGLRSA-N 0 0 185.223 0.578 10 30 ACEERN C=CCN1C(=O)O[C@H](C=C)[C@H]1CO 308182902 572913536 /nfs/dbraw/zinc/91/35/36/572913536.db2.gz DGNWRTSQVJIRSB-HTQZYQBOSA-N 0 0 183.207 0.540 10 30 ACEERN Cn1c(CO)nnc1SCCC#N 308188139 572913558 /nfs/dbraw/zinc/91/35/58/572913558.db2.gz LAXUHHJOUBCYJX-UHFFFAOYSA-N 0 0 198.251 0.313 10 30 ACEERN C=C(CC/C=C(\C)CO)[C@H](O)CO 238043476 572915429 /nfs/dbraw/zinc/91/54/29/572915429.db2.gz KQEQOQFRAQMUKP-VMKBVTSJSA-N 0 0 186.251 0.615 10 30 ACEERN C#CCN1CCC[C@H]1C=O 224352203 573572999 /nfs/dbraw/zinc/57/29/99/573572999.db2.gz YUFLMAJSJALORQ-QMMMGPOBSA-N 0 0 137.182 0.283 10 30 ACEERN COC[C@H](C)[C@@H](C)NC(=O)[C@@H](C)C#N 308634853 573573066 /nfs/dbraw/zinc/57/30/66/573573066.db2.gz ARGGTKIEXRYLBM-XHNCKOQMSA-N 0 0 198.266 0.933 10 30 ACEERN C=CCN(C)c1ncc(CO)cn1 126532799 573573110 /nfs/dbraw/zinc/57/31/10/573573110.db2.gz CHCRTEOJLOBACC-UHFFFAOYSA-N 0 0 179.223 0.591 10 30 ACEERN N#CCCNC(=O)C1(CCO)CC1 393537915 573573117 /nfs/dbraw/zinc/57/31/17/573573117.db2.gz KXSVWPKZJVSUJO-UHFFFAOYSA-N 0 0 182.223 0.179 10 30 ACEERN CNN=Cc1cccc(O)c1OC 308188754 572917207 /nfs/dbraw/zinc/91/72/07/572917207.db2.gz LUYCHBYTGHXEEY-UHFFFAOYSA-N 0 0 180.207 0.954 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C[C@H]1CO[C@@H](C(=O)NC(C)(C)C#N)C1 718508422 674062469 /nfs/dbraw/zinc/06/24/69/674062469.db2.gz YAXVSSLKSUZBMX-HTQZYQBOSA-N 0 0 196.250 0.830 10 30 ACEERN C[C@@H]1CO[C@@H](C(=O)NCCCC#N)C1 718501140 674062484 /nfs/dbraw/zinc/06/24/84/674062484.db2.gz DNJZMWCLDKATLE-DTWKUNHWSA-N 0 0 196.250 0.831 10 30 ACEERN C[C@H]1CO[C@@H](C(=O)NCCC#N)C1 718506649 674062497 /nfs/dbraw/zinc/06/24/97/674062497.db2.gz SOETXGOYVNGGQC-HTQZYQBOSA-N 0 0 182.223 0.441 10 30 ACEERN C[C@H]1CO[C@@H](C(=O)N(C)CC#N)C1 718504650 674062521 /nfs/dbraw/zinc/06/25/21/674062521.db2.gz OQZHOBNEPVJPAN-HTQZYQBOSA-N 0 0 182.223 0.393 10 30 ACEERN C[C@@H]1CO[C@H](C(=O)N(C)[C@@H](C)C#N)C1 718501726 674062524 /nfs/dbraw/zinc/06/25/24/674062524.db2.gz GMYJZGIJECRGIL-CIUDSAMLSA-N 0 0 196.250 0.782 10 30 ACEERN C[C@H](C#N)CNC(=O)[C@@H]1C[C@@H](C)CO1 718508766 674062525 /nfs/dbraw/zinc/06/25/25/674062525.db2.gz YQGWKAKOLQAFNQ-HLTSFMKQSA-N 0 0 196.250 0.687 10 30 ACEERN C[C@@H]1CO[C@H](C(=O)NCCC#N)C1 718506656 674062528 /nfs/dbraw/zinc/06/25/28/674062528.db2.gz SOETXGOYVNGGQC-YUMQZZPRSA-N 0 0 182.223 0.441 10 30 ACEERN C[C@H]1CO[C@H](C(=O)NCC#N)C1 718501129 674062530 /nfs/dbraw/zinc/06/25/30/674062530.db2.gz DJQZULPIXPOHGW-RQJHMYQMSA-N 0 0 168.196 0.051 10 30 ACEERN CC[C@H](C#N)NC(=O)[C@@H]1C[C@@H](C)CO1 718566246 674062942 /nfs/dbraw/zinc/06/29/42/674062942.db2.gz ITUUPDFFYIMIQJ-HLTSFMKQSA-N 0 0 196.250 0.830 10 30 ACEERN C[C@H]1CO[C@@H](C(=O)NC2(C#N)CC2)C1 718566261 674062946 /nfs/dbraw/zinc/06/29/46/674062946.db2.gz JFGKADROJFAAGX-HTQZYQBOSA-N 0 0 194.234 0.584 10 30 ACEERN CC[C@H](C#N)NC(=O)[C@H]1C[C@H](C)CO1 718566244 674063092 /nfs/dbraw/zinc/06/30/92/674063092.db2.gz ITUUPDFFYIMIQJ-DJLDLDEBSA-N 0 0 196.250 0.830 10 30 ACEERN C[C@@H]1CO[C@@H](C(=O)NC2(C#N)CC2)C1 718566263 674063100 /nfs/dbraw/zinc/06/31/00/674063100.db2.gz JFGKADROJFAAGX-JGVFFNPUSA-N 0 0 194.234 0.584 10 30 ACEERN CC[C@H](C#N)NC(=O)[C@@H]1C[C@H](C)CO1 718566248 674063121 /nfs/dbraw/zinc/06/31/21/674063121.db2.gz ITUUPDFFYIMIQJ-YIZRAAEISA-N 0 0 196.250 0.830 10 30 ACEERN C#C[C@H](C)N1C[C@@H](C)CS1(=O)=O 167066547 1169282146 /nfs/dbraw/zinc/28/21/46/1169282146.db2.gz FDVNVMUNWAVGGT-SFYZADRCSA-N 0 0 187.264 0.290 10 30 ACEERN C#C[C@@H](C)NS(=O)(=O)C(C)C 167049958 1169282286 /nfs/dbraw/zinc/28/22/86/1169282286.db2.gz ALASPZAGXJEQDS-SSDOTTSWSA-N 0 0 175.253 0.336 10 30 ACEERN C#CC(=O)NCCC(C)(C)COC 718911516 674063583 /nfs/dbraw/zinc/06/35/83/674063583.db2.gz ZTQMCESQDHCQQC-UHFFFAOYSA-N 0 0 183.251 0.799 10 30 ACEERN N#CCN1CC[C@H](C2OCCO2)C1 719056705 674063613 /nfs/dbraw/zinc/06/36/13/674063613.db2.gz DGRMPSPJXQBESJ-QMMMGPOBSA-N 0 0 182.223 0.205 10 30 ACEERN N#CCN1CC[C@@H](C2OCCO2)C1 719056704 674063616 /nfs/dbraw/zinc/06/36/16/674063616.db2.gz DGRMPSPJXQBESJ-MRVPVSSYSA-N 0 0 182.223 0.205 10 30 ACEERN C#CC(=O)NC[C@@]1(OC)CCSC1 719214693 674064091 /nfs/dbraw/zinc/06/40/91/674064091.db2.gz JPFLMUWCOVVGMQ-VIFPVBQESA-N 0 0 199.275 0.258 10 30 ACEERN C#C[C@@H](C)NC(=O)Cc1ccccn1 167033455 1169283338 /nfs/dbraw/zinc/28/33/38/1169283338.db2.gz IBTYUANKAQRCCU-SECBINFHSA-N 0 0 188.230 0.762 10 30 ACEERN C#C[C@H](C)N1CCCS1(=O)=O 167069544 1169283456 /nfs/dbraw/zinc/28/34/56/1169283456.db2.gz JRDZAKBVIWDRNS-ZETCQYMHSA-N 0 0 173.237 0.044 10 30 ACEERN C#C[C@H](C)NS(=O)(=O)C(C)C 167049854 1169283485 /nfs/dbraw/zinc/28/34/85/1169283485.db2.gz ALASPZAGXJEQDS-ZETCQYMHSA-N 0 0 175.253 0.336 10 30 ACEERN C#CC(=O)NC[C@]1(OC)CCSC1 719214691 674064614 /nfs/dbraw/zinc/06/46/14/674064614.db2.gz JPFLMUWCOVVGMQ-SECBINFHSA-N 0 0 199.275 0.258 10 30 ACEERN C#C[C@H](C)N1C[C@H](C)CS1(=O)=O 167066616 1169283886 /nfs/dbraw/zinc/28/38/86/1169283886.db2.gz FDVNVMUNWAVGGT-YUMQZZPRSA-N 0 0 187.264 0.290 10 30 ACEERN C#C[C@H](C)NC(=O)Cc1ccccn1 167033348 1169284115 /nfs/dbraw/zinc/28/41/15/1169284115.db2.gz IBTYUANKAQRCCU-VIFPVBQESA-N 0 0 188.230 0.762 10 30 ACEERN C#C[C@@H](C)N1CCCS1(=O)=O 167069658 1169284177 /nfs/dbraw/zinc/28/41/77/1169284177.db2.gz JRDZAKBVIWDRNS-SSDOTTSWSA-N 0 0 173.237 0.044 10 30 ACEERN C#CC(=O)N[C@@H](C)C(C)(C)OC 720077338 674066723 /nfs/dbraw/zinc/06/67/23/674066723.db2.gz DWYMITOIIPBTNG-ZETCQYMHSA-N 0 0 169.224 0.549 10 30 ACEERN C#CC(=O)N[C@H](C)C(C)(C)OC 720077336 674066739 /nfs/dbraw/zinc/06/67/39/674066739.db2.gz DWYMITOIIPBTNG-SSDOTTSWSA-N 0 0 169.224 0.549 10 30 ACEERN COC(C)(C)[C@@H](C)NC(=O)CC#N 720113688 674066752 /nfs/dbraw/zinc/06/67/52/674066752.db2.gz IGWSNJFEXNKKQK-SSDOTTSWSA-N 0 0 184.239 0.830 10 30 ACEERN COC(C)(C)[C@H](C)NC(=O)CC#N 720113691 674066804 /nfs/dbraw/zinc/06/68/04/674066804.db2.gz IGWSNJFEXNKKQK-ZETCQYMHSA-N 0 0 184.239 0.830 10 30 ACEERN C=CCNC(=O)c1cnc(CN)s1 720182570 674066893 /nfs/dbraw/zinc/06/68/93/674066893.db2.gz LDCWCMNIOIOCFB-UHFFFAOYSA-N 0 0 197.263 0.518 10 30 ACEERN C[C@@H](C(=O)NO)[C@H]1CCCO1 720610489 674070703 /nfs/dbraw/zinc/07/07/03/674070703.db2.gz OSRSXGKNSJLOSA-PHDIDXHHSA-N 0 0 159.185 0.307 10 30 ACEERN C[C@@H](C(=O)NCCC#N)[C@@H]1CCCO1 720609346 674070706 /nfs/dbraw/zinc/07/07/06/674070706.db2.gz LTQKWSHTHJWHJW-BDAKNGLRSA-N 0 0 196.250 0.831 10 30 ACEERN COC(C)(C)[C@@H](C)NCC#N 720244727 674067163 /nfs/dbraw/zinc/06/71/63/674067163.db2.gz ANLHTCUFOXMFEO-SSDOTTSWSA-N 0 0 156.229 0.913 10 30 ACEERN CC#CC(=O)N1CCC(C(C)=O)CC1 722087863 674067227 /nfs/dbraw/zinc/06/72/27/674067227.db2.gz RINITNBSISTESX-UHFFFAOYSA-N 0 0 193.246 0.837 10 30 ACEERN COC(C)(C)[C@H](C)NCC#N 720244728 674067330 /nfs/dbraw/zinc/06/73/30/674067330.db2.gz ANLHTCUFOXMFEO-ZETCQYMHSA-N 0 0 156.229 0.913 10 30 ACEERN C#CC(=O)N1CCO[C@H](C)CC1 720399228 674069083 /nfs/dbraw/zinc/06/90/83/674069083.db2.gz OHJOSXZIGHNUFQ-MRVPVSSYSA-N 0 0 167.208 0.257 10 30 ACEERN C[C@@H](C(=O)NCC#N)[C@H]1CCCO1 720612965 674070716 /nfs/dbraw/zinc/07/07/16/674070716.db2.gz VKRTXFCWAWBEDQ-HTQZYQBOSA-N 0 0 182.223 0.441 10 30 ACEERN C=CCS(=O)(=O)NCC(=C)C 167528438 1169286757 /nfs/dbraw/zinc/28/67/57/1169286757.db2.gz XUFWOAKPNKGHET-UHFFFAOYSA-N 0 0 175.253 0.668 10 30 ACEERN C#CC(=O)N1CCO[C@@H](C)CC1 720399229 674068662 /nfs/dbraw/zinc/06/86/62/674068662.db2.gz OHJOSXZIGHNUFQ-QMMMGPOBSA-N 0 0 167.208 0.257 10 30 ACEERN C=C[C@H](CO)NCc1nocc1C 720362249 674068936 /nfs/dbraw/zinc/06/89/36/674068936.db2.gz IULKIIREZGZAIX-MRVPVSSYSA-N 0 0 182.223 0.620 10 30 ACEERN C[C@@H]1CCN(CC#N)CCO1 720455542 674069643 /nfs/dbraw/zinc/06/96/43/674069643.db2.gz DHOQLJRUTLCKPI-MRVPVSSYSA-N 0 0 154.213 0.621 10 30 ACEERN C[C@H]1CCN(C(=O)CC#N)CCO1 720435654 674069739 /nfs/dbraw/zinc/06/97/39/674069739.db2.gz JFMNULBJONYQNR-QMMMGPOBSA-N 0 0 182.223 0.537 10 30 ACEERN C#CC[C@H](COC)NCc1ccon1 720405253 674069742 /nfs/dbraw/zinc/06/97/42/674069742.db2.gz MRCHAAKUNOJPOQ-SNVBAGLBSA-N 0 0 194.234 0.803 10 30 ACEERN C[C@H]1CCN(C(=O)[C@@H](C)C#N)CCO1 720438655 674069759 /nfs/dbraw/zinc/06/97/59/674069759.db2.gz QNLBDNMTYRZOQH-IUCAKERBSA-N 0 0 196.250 0.783 10 30 ACEERN C#CC[C@@H](COC)NCc1ccon1 720405252 674069776 /nfs/dbraw/zinc/06/97/76/674069776.db2.gz MRCHAAKUNOJPOQ-JTQLQIEISA-N 0 0 194.234 0.803 10 30 ACEERN Cc1conc1Cn1cnc(C#N)n1 720402667 674069904 /nfs/dbraw/zinc/06/99/04/674069904.db2.gz XWDQGWPZNSPQSK-UHFFFAOYSA-N 0 0 189.178 0.495 10 30 ACEERN C[C@H]1CCN(CC#N)CCO1 720455547 674069985 /nfs/dbraw/zinc/06/99/85/674069985.db2.gz DHOQLJRUTLCKPI-QMMMGPOBSA-N 0 0 154.213 0.621 10 30 ACEERN C[C@H]1CCN(C(=O)[C@H](C)C#N)CCO1 720438651 674070157 /nfs/dbraw/zinc/07/01/57/674070157.db2.gz QNLBDNMTYRZOQH-BDAKNGLRSA-N 0 0 196.250 0.783 10 30 ACEERN C[C@@H](C#N)C(=O)N1CCO[C@H](C)CC1 720438654 674070239 /nfs/dbraw/zinc/07/02/39/674070239.db2.gz QNLBDNMTYRZOQH-DTWKUNHWSA-N 0 0 196.250 0.783 10 30 ACEERN C=CCCNS(=O)(=O)CC=C 168664595 1169289559 /nfs/dbraw/zinc/28/95/59/1169289559.db2.gz CZSJIXHRRBBRTF-UHFFFAOYSA-N 0 0 175.253 0.668 10 30 ACEERN C#CCCNC(=O)[C@H](C)[C@@H]1CCCO1 720541627 674070592 /nfs/dbraw/zinc/07/05/92/674070592.db2.gz NZVJHTKMBMPVPT-ZJUUUORDSA-N 0 0 195.262 0.941 10 30 ACEERN C#CCCNC(=O)[C@@H](C)[C@@H]1CCCO1 720541625 674070639 /nfs/dbraw/zinc/07/06/39/674070639.db2.gz NZVJHTKMBMPVPT-UWVGGRQHSA-N 0 0 195.262 0.941 10 30 ACEERN C#CCCNC(=O)[C@@H](C)[C@H]1CCCO1 720541626 674070642 /nfs/dbraw/zinc/07/06/42/674070642.db2.gz NZVJHTKMBMPVPT-VHSXEESVSA-N 0 0 195.262 0.941 10 30 ACEERN C[C@H](C(=O)NO)[C@H]1CCCO1 720610487 674070662 /nfs/dbraw/zinc/07/06/62/674070662.db2.gz OSRSXGKNSJLOSA-NTSWFWBYSA-N 0 0 159.185 0.307 10 30 ACEERN C#CCNC(=O)[C@H](C)[C@H]1CCCO1 720540338 674070663 /nfs/dbraw/zinc/07/06/63/674070663.db2.gz IXPWGZKSRCONMI-RKDXNWHRSA-N 0 0 181.235 0.551 10 30 ACEERN C#CCN(C)C(=O)[C@@H](C)[C@@H]1CCCO1 720535959 674070667 /nfs/dbraw/zinc/07/06/67/674070667.db2.gz BDKPGKGIHBMBMB-UWVGGRQHSA-N 0 0 195.262 0.893 10 30 ACEERN C[C@@H](C(=O)NO)[C@@H]1CCCO1 720610491 674070668 /nfs/dbraw/zinc/07/06/68/674070668.db2.gz OSRSXGKNSJLOSA-RITPCOANSA-N 0 0 159.185 0.307 10 30 ACEERN C#CCCNC(=O)[C@H](C)[C@H]1CCCO1 720541624 674070670 /nfs/dbraw/zinc/07/06/70/674070670.db2.gz NZVJHTKMBMPVPT-NXEZZACHSA-N 0 0 195.262 0.941 10 30 ACEERN C[C@H](C(=O)NCCC#N)[C@H]1CCCO1 720609347 674070672 /nfs/dbraw/zinc/07/06/72/674070672.db2.gz LTQKWSHTHJWHJW-DTWKUNHWSA-N 0 0 196.250 0.831 10 30 ACEERN C#C[C@H](C)NC(=O)[C@H](C)[C@H]1CCCO1 720541120 674070679 /nfs/dbraw/zinc/07/06/79/674070679.db2.gz LWVPQQGXGWAMMB-IVZWLZJFSA-N 0 0 195.262 0.939 10 30 ACEERN C[C@@H](C(=O)NCC#N)[C@@H]1CCCO1 720612967 674070726 /nfs/dbraw/zinc/07/07/26/674070726.db2.gz VKRTXFCWAWBEDQ-SFYZADRCSA-N 0 0 182.223 0.441 10 30 ACEERN C[C@H](C(=O)NCC#N)[C@H]1CCCO1 720612966 674070731 /nfs/dbraw/zinc/07/07/31/674070731.db2.gz VKRTXFCWAWBEDQ-JGVFFNPUSA-N 0 0 182.223 0.441 10 30 ACEERN C#CCN(C)C(=O)[C@H](C)[C@H]1CCCO1 720535957 674070734 /nfs/dbraw/zinc/07/07/34/674070734.db2.gz BDKPGKGIHBMBMB-NXEZZACHSA-N 0 0 195.262 0.893 10 30 ACEERN C#C[C@H](C)NC(=O)[C@H](C)[C@@H]1CCCO1 720541117 674070752 /nfs/dbraw/zinc/07/07/52/674070752.db2.gz LWVPQQGXGWAMMB-AEJSXWLSSA-N 0 0 195.262 0.939 10 30 ACEERN C[C@H](C(=O)N[C@H](C)C#N)[C@H]1CCCO1 720607235 674070774 /nfs/dbraw/zinc/07/07/74/674070774.db2.gz 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/nfs/dbraw/zinc/71/33/54/571713354.db2.gz RMTRRIWGDYUJTD-SNVBAGLBSA-N 0 0 193.294 0.972 10 30 ACEERN C/C=C(\CC)C(=O)c1nnnn1C 687894279 571713504 /nfs/dbraw/zinc/71/35/04/571713504.db2.gz OJDAJTZMNPNJNZ-GQCTYLIASA-N 0 0 180.211 0.749 10 30 ACEERN C#CCCC(=O)N1CC[C@@H](C)[C@H]1CO 235265093 571713693 /nfs/dbraw/zinc/71/36/93/571713693.db2.gz KOKIRIDBZFQEKW-NXEZZACHSA-N 0 0 195.262 0.629 10 30 ACEERN N#C[C@@H](N)CN(CC1CC1)C1CC1 70635920 571714079 /nfs/dbraw/zinc/71/40/79/571714079.db2.gz RXHRUUTWDFCFRB-SECBINFHSA-N 0 0 179.267 0.712 10 30 ACEERN N#CCc1cnc2oc(=O)[nH]c2c1 214091826 571714167 /nfs/dbraw/zinc/71/41/67/571714167.db2.gz SEEIKVVWMHLRKR-UHFFFAOYSA-N 0 0 175.147 0.582 10 30 ACEERN N#C[C@H](N)CN(CC1CC1)C1CC1 70635922 571714322 /nfs/dbraw/zinc/71/43/22/571714322.db2.gz RXHRUUTWDFCFRB-VIFPVBQESA-N 0 0 179.267 0.712 10 30 ACEERN CC(C)[C@H](C#N)[C@@H]1CCS1(=O)=O 214100835 571714419 /nfs/dbraw/zinc/71/44/19/571714419.db2.gz PHVNKYQGNBJUQC-YUMQZZPRSA-N 0 0 187.264 0.969 10 30 ACEERN C[C@H](C#N)[C@H]1CCCS(=O)(=O)C1 214101298 571714618 /nfs/dbraw/zinc/71/46/18/571714618.db2.gz XDEAJAVUNVVZHG-SFYZADRCSA-N 0 0 187.264 0.971 10 30 ACEERN C[C@H](C#N)C1CCS(=O)(=O)CC1 214101060 571714942 /nfs/dbraw/zinc/71/49/42/571714942.db2.gz ZQNJLNAGVGTTDR-SSDOTTSWSA-N 0 0 187.264 0.971 10 30 ACEERN CC(C)[C@@H](C#N)[C@@H]1CCS1(=O)=O 214100776 571715333 /nfs/dbraw/zinc/71/53/33/571715333.db2.gz PHVNKYQGNBJUQC-SFYZADRCSA-N 0 0 187.264 0.969 10 30 ACEERN CC(C)[C@H](C#N)C1CS(=O)(=O)C1 214101677 571715376 /nfs/dbraw/zinc/71/53/76/571715376.db2.gz ZVNFJKXBLFXLHS-QMMMGPOBSA-N 0 0 187.264 0.827 10 30 ACEERN CC(C)[C@H](C#N)[C@H]1CCS1(=O)=O 214100940 571715386 /nfs/dbraw/zinc/71/53/86/571715386.db2.gz PHVNKYQGNBJUQC-JGVFFNPUSA-N 0 0 187.264 0.969 10 30 ACEERN CC(C)[C@@H](C#N)C1CS(=O)(=O)C1 214101616 571715393 /nfs/dbraw/zinc/71/53/93/571715393.db2.gz ZVNFJKXBLFXLHS-MRVPVSSYSA-N 0 0 187.264 0.827 10 30 ACEERN C[C@@H](C#N)[C@@H]1CCCS(=O)(=O)C1 214101140 571715481 /nfs/dbraw/zinc/71/54/81/571715481.db2.gz XDEAJAVUNVVZHG-JGVFFNPUSA-N 0 0 187.264 0.971 10 30 ACEERN C[C@@H](S)C(=O)NCCn1ccnc1 235277555 571715505 /nfs/dbraw/zinc/71/55/05/571715505.db2.gz AXDJEOWMSSPSHS-SSDOTTSWSA-N 0 0 199.279 0.318 10 30 ACEERN CC[C@@H](C#N)[C@H]1CCS(=O)(=O)C1 214101483 571715753 /nfs/dbraw/zinc/71/57/53/571715753.db2.gz VGNRXVQBACHOFT-YUMQZZPRSA-N 0 0 187.264 0.971 10 30 ACEERN CC[C@H](C#N)[C@@H]1CCS(=O)(=O)C1 214101433 571715779 /nfs/dbraw/zinc/71/57/79/571715779.db2.gz VGNRXVQBACHOFT-HTQZYQBOSA-N 0 0 187.264 0.971 10 30 ACEERN N#CCc1cnc(=O)[nH]c1C1CC1 214101024 571715832 /nfs/dbraw/zinc/71/58/32/571715832.db2.gz LYAIXCVPANVRHW-UHFFFAOYSA-N 0 0 175.191 0.713 10 30 ACEERN C#CCNC(=O)C1CCCC1 95912986 571715835 /nfs/dbraw/zinc/71/58/35/571715835.db2.gz XJVDKHWMBOFAFA-QMMMGPOBSA-N 0 0 150.201 0.740 10 30 ACEERN C/C=C/C#CC#CCCO 14614408 571715837 /nfs/dbraw/zinc/71/58/37/571715837.db2.gz BPNAUFVEGQLPFM-NSCUHMNNSA-N 0 0 134.178 0.952 10 30 endogenous,in-man ACEERN C[C@@H](C#N)C1CCS(=O)(=O)CC1 214101012 571715905 /nfs/dbraw/zinc/71/59/05/571715905.db2.gz ZQNJLNAGVGTTDR-ZETCQYMHSA-N 0 0 187.264 0.971 10 30 ACEERN C[C@@H](O)[C@@H](C)SCC/C(N)=N/O 235276584 571716269 /nfs/dbraw/zinc/71/62/69/571716269.db2.gz KFDJOXKIVPDFNQ-PHDIDXHHSA-N 0 0 192.284 0.625 10 30 ACEERN C[C@@H](S)C(=O)NCCn1cccn1 235277513 571716310 /nfs/dbraw/zinc/71/63/10/571716310.db2.gz XDIOCRXRJBJFIU-SSDOTTSWSA-N 0 0 199.279 0.318 10 30 ACEERN C#CC#CC#CCCO 14616834 571716314 /nfs/dbraw/zinc/71/63/14/571716314.db2.gz UKLDABCYBVVGHL-UHFFFAOYSA-N 0 0 118.135 0.009 10 30 endogenous,in-man ACEERN C#CC#CC=C=CCO 14616363 571716409 /nfs/dbraw/zinc/71/64/09/571716409.db2.gz MFQBYQJLDHIYCH-UHFFFAOYSA-N 0 0 118.135 0.327 10 30 endogenous,in-man ACEERN C=CC#CC#CCCO 14616854 571716411 /nfs/dbraw/zinc/71/64/11/571716411.db2.gz AGWFAJXETXIOEE-UHFFFAOYSA-N 0 0 120.151 0.562 10 30 endogenous,in-man ACEERN CC#CC#CC#CCO 14616833 571716417 /nfs/dbraw/zinc/71/64/17/571716417.db2.gz CDDRQTICNABTAT-UHFFFAOYSA-N 0 0 118.135 0.009 10 30 endogenous,in-man ACEERN C[C@@H](CCO)CNC(=O)[C@@H](C)S 235277710 571717321 /nfs/dbraw/zinc/71/73/21/571717321.db2.gz MUQIRYHRPXNMMG-NKWVEPMBSA-N 0 0 191.296 0.439 10 30 ACEERN C[C@H](C#N)[C@H]1CCN1S(C)(=O)=O 214109553 571717578 /nfs/dbraw/zinc/71/75/78/571717578.db2.gz MOHAUBCMGMQHNH-RNFRBKRXSA-N 0 0 188.252 0.180 10 30 ACEERN C=C(C[NH2+]C[C@H]1C[C@H]1C)C(=O)[O-] 235275015 571717807 /nfs/dbraw/zinc/71/78/07/571717807.db2.gz YXDUNFZDISEOHV-HTRCEHHLSA-N 0 0 169.224 0.873 10 30 ACEERN C[C@H](CCO)CNC(=O)[C@@H](C)S 235279490 571718143 /nfs/dbraw/zinc/71/81/43/571718143.db2.gz MUQIRYHRPXNMMG-RNFRBKRXSA-N 0 0 191.296 0.439 10 30 ACEERN C#CC(=O)N(CCCO)C(C)C 38098650 571718159 /nfs/dbraw/zinc/71/81/59/571718159.db2.gz NVQGQZPWUBSETK-UHFFFAOYSA-N 0 0 169.224 0.239 10 30 ACEERN C[C@@H](C#N)C1CN(S(C)(=O)=O)C1 214109623 571718442 /nfs/dbraw/zinc/71/84/42/571718442.db2.gz JWZLXDVAHURRPM-LURJTMIESA-N 0 0 188.252 0.037 10 30 ACEERN C[C@H](C#N)C1CN(S(C)(=O)=O)C1 214109679 571718877 /nfs/dbraw/zinc/71/88/77/571718877.db2.gz JWZLXDVAHURRPM-ZCFIWIBFSA-N 0 0 188.252 0.037 10 30 ACEERN C#C[C@](C)(O)c1nc(CO)cs1 116669748 571720500 /nfs/dbraw/zinc/72/05/00/571720500.db2.gz DAIKYVCWSVIJTM-QMMMGPOBSA-N 0 0 183.232 0.476 10 30 ACEERN CC(=O)O[C@@H](C)C#CC=O 116670902 571719972 /nfs/dbraw/zinc/71/99/72/571719972.db2.gz QPTATEOZVQDBGM-LURJTMIESA-N 0 0 140.138 0.140 10 30 ACEERN O=C[C@@H]1CC=CCO1 116676340 571720041 /nfs/dbraw/zinc/72/00/41/571720041.db2.gz QMIVBHWHNPZXND-LURJTMIESA-N 0 0 112.128 0.530 10 30 ACEERN C=CCC[S@](C)=O 77952775 571720540 /nfs/dbraw/zinc/72/05/40/571720540.db2.gz KZUNLLRYTCCEQB-SSDOTTSWSA-N 0 0 118.201 0.941 10 30 ACEERN O=C[C@H]1CC=CCO1 116676342 571720680 /nfs/dbraw/zinc/72/06/80/571720680.db2.gz QMIVBHWHNPZXND-ZCFIWIBFSA-N 0 0 112.128 0.530 10 30 ACEERN CN1CCCn2nc(CC#N)cc21 214135240 571720706 /nfs/dbraw/zinc/72/07/06/571720706.db2.gz YEOFFWJMDUZMJW-UHFFFAOYSA-N 0 0 176.223 0.789 10 30 ACEERN C#C[C@@](C)(O)c1nc(CO)cs1 116669745 571721041 /nfs/dbraw/zinc/72/10/41/571721041.db2.gz DAIKYVCWSVIJTM-MRVPVSSYSA-N 0 0 183.232 0.476 10 30 ACEERN N#CCC(=O)NC[C@]12COC[C@H]1C2 689317866 571721155 /nfs/dbraw/zinc/72/11/55/571721155.db2.gz UKXFXOOXOFXIEJ-VXNVDRBHSA-N 0 0 180.207 0.053 10 30 ACEERN C=CCC[S@@](C)=O 77952774 571721311 /nfs/dbraw/zinc/72/13/11/571721311.db2.gz KZUNLLRYTCCEQB-ZETCQYMHSA-N 0 0 118.201 0.941 10 30 ACEERN COC(=O)c1ccc(C#N)n1O 165387253 571721340 /nfs/dbraw/zinc/72/13/40/571721340.db2.gz HZLQRFYJXASLKK-UHFFFAOYSA-N 0 0 166.136 0.384 10 30 ACEERN C[C@@H]1CC[C@@H]([C@@H](C#N)OCCO)O1 235282513 571721501 /nfs/dbraw/zinc/72/15/01/571721501.db2.gz TVEYEWGYBMEJDV-HRDYMLBCSA-N 0 0 185.223 0.455 10 30 ACEERN C[C@@H]1CC[C@H]([C@@H](C#N)OCCCO)O1 235283967 571723190 /nfs/dbraw/zinc/72/31/90/571723190.db2.gz CRQJOSIBGGZYCP-OPRDCNLKSA-N 0 0 199.250 0.845 10 30 ACEERN O=CC1(CO[C@H]2CCOC2)CC1 317199997 571721734 /nfs/dbraw/zinc/72/17/34/571721734.db2.gz JHZJTQAUCAGSDA-QMMMGPOBSA-N 0 0 170.208 0.771 10 30 ACEERN COC(=O)CCn1cccc1C#N 160426536 571721782 /nfs/dbraw/zinc/72/17/82/571721782.db2.gz CMEPOEIRYHMHIU-UHFFFAOYSA-N 0 0 178.191 0.923 10 30 ACEERN CC[C@H](CO)NC(=O)CCCS 393392517 571721823 /nfs/dbraw/zinc/72/18/23/571721823.db2.gz DSHQXRGHXCZAJJ-SSDOTTSWSA-N 0 0 191.296 0.584 10 30 ACEERN C=C(C[NH2+][C@H]1CCO[C@H](C)C1)C(=O)[O-] 235282462 571722074 /nfs/dbraw/zinc/72/20/74/571722074.db2.gz MNJWLUTXYJPRMW-BDAKNGLRSA-N 0 0 199.250 0.784 10 30 ACEERN CC(C)c1[nH]c(=O)ncc1CC#N 214149462 571722517 /nfs/dbraw/zinc/72/25/17/571722517.db2.gz STKFZAGQGACOOA-UHFFFAOYSA-N 0 0 177.207 0.959 10 30 ACEERN CCc1nc(C)c(CC#N)c(=O)[nH]1 214149888 571722793 /nfs/dbraw/zinc/72/27/93/571722793.db2.gz VLQTXQVSRXHCIX-UHFFFAOYSA-N 0 0 177.207 0.707 10 30 ACEERN N#CCC(=O)NC[C@@]12COC[C@@H]1C2 689317838 571722748 /nfs/dbraw/zinc/72/27/48/571722748.db2.gz UKXFXOOXOFXIEJ-CBAPKCEASA-N 0 0 180.207 0.053 10 30 ACEERN C[C@@H]1CC[C@H]([C@@H](C#N)OCCO)O1 235284003 571722763 /nfs/dbraw/zinc/72/27/63/571722763.db2.gz TVEYEWGYBMEJDV-IWSPIJDZSA-N 0 0 185.223 0.455 10 30 ACEERN C[C@@H]1OCC[C@@]1(C#N)OCCCO 235286643 571722890 /nfs/dbraw/zinc/72/28/90/571722890.db2.gz ZUKNUQSPGSKERB-IUCAKERBSA-N 0 0 185.223 0.457 10 30 ACEERN CC(C)c1nc[nH]c(=O)c1CC#N 214149375 571722910 /nfs/dbraw/zinc/72/29/10/571722910.db2.gz XXGUTFQMBWCSFN-UHFFFAOYSA-N 0 0 177.207 0.959 10 30 ACEERN COC(=O)c1cnnc(CC#N)c1 214142876 571723002 /nfs/dbraw/zinc/72/30/02/571723002.db2.gz KTBNJJMGIRYFLZ-UHFFFAOYSA-N 0 0 177.163 0.329 10 30 ACEERN C[C@@H]1OCC[C@]1(C#N)OCCCO 235287645 571723009 /nfs/dbraw/zinc/72/30/09/571723009.db2.gz ZUKNUQSPGSKERB-DTWKUNHWSA-N 0 0 185.223 0.457 10 30 ACEERN C[C@@H](CCCO)NC(=O)[C@@H](C)S 235285152 571723145 /nfs/dbraw/zinc/72/31/45/571723145.db2.gz ROKUJTLIUXPHNO-NKWVEPMBSA-N 0 0 191.296 0.582 10 30 ACEERN CCn1nnc(C2(C#N)CCC2)n1 214151490 571723205 /nfs/dbraw/zinc/72/32/05/571723205.db2.gz AGEWLEIMKZMLAZ-UHFFFAOYSA-N 0 0 177.211 0.638 10 30 ACEERN C[C@@H]1CC[C@@H]([C@@H](C#N)OCCCO)O1 235282465 571723294 /nfs/dbraw/zinc/72/32/94/571723294.db2.gz CRQJOSIBGGZYCP-KXUCPTDWSA-N 0 0 199.250 0.845 10 30 ACEERN CC(C)c1ncc(CC#N)c(=O)[nH]1 214150051 571723506 /nfs/dbraw/zinc/72/35/06/571723506.db2.gz OWITZXAMOTUQAM-UHFFFAOYSA-N 0 0 177.207 0.959 10 30 ACEERN CCc1nnn(C)c1C#N 19053220 571724112 /nfs/dbraw/zinc/72/41/12/571724112.db2.gz YKLNYHOHLUJAQS-UHFFFAOYSA-N 0 0 136.158 0.249 10 30 ACEERN CC[C@@H](COC)N1C[C@H](C#N)CC1=O 70659293 571724566 /nfs/dbraw/zinc/72/45/66/571724566.db2.gz UDVICQYWVKHCFZ-IUCAKERBSA-N 0 0 196.250 0.783 10 30 ACEERN Cn1cnc(C=O)c1C#N 19053570 571724837 /nfs/dbraw/zinc/72/48/37/571724837.db2.gz FCCVIMNYSPROTI-UHFFFAOYSA-N 0 0 135.126 0.104 10 30 ACEERN C#C[C@@](C)(C=O)CC(=O)N(C)C 34773790 571724838 /nfs/dbraw/zinc/72/48/38/571724838.db2.gz FRHJRKRSTJKKML-SECBINFHSA-N 0 0 167.208 0.303 10 30 ACEERN C#C[C@@](C)(CC=O)CC(=O)N(C)C 34773788 571724991 /nfs/dbraw/zinc/72/49/91/571724991.db2.gz ZNGFPNRCROTVLW-JTQLQIEISA-N 0 0 181.235 0.693 10 30 ACEERN CCOC(=O)C#Cc1cccn1C 214159681 571724999 /nfs/dbraw/zinc/72/49/99/571724999.db2.gz WXZSPTJGSONSRQ-UHFFFAOYSA-N 0 0 177.203 0.940 10 30 ACEERN CC[C@](C#N)(COC)N1CCOCC1 70657442 571725061 /nfs/dbraw/zinc/72/50/61/571725061.db2.gz LPLZBKIJMQVBQB-JTQLQIEISA-N 0 0 198.266 0.637 10 30 ACEERN CC(=O)O[C@H](C)C#CC=O 116670916 571725163 /nfs/dbraw/zinc/72/51/63/571725163.db2.gz QPTATEOZVQDBGM-ZCFIWIBFSA-N 0 0 140.138 0.140 10 30 ACEERN CN(C/C(N)=N/O)[C@H]1CCSC1 37175014 571725179 /nfs/dbraw/zinc/72/51/79/571725179.db2.gz LIPRBBZLIBKMTL-LURJTMIESA-N 0 0 189.284 0.170 10 30 ACEERN CN(C/C(N)=N/O)[C@@H]1CCSC1 37175013 571725418 /nfs/dbraw/zinc/72/54/18/571725418.db2.gz LIPRBBZLIBKMTL-ZCFIWIBFSA-N 0 0 189.284 0.170 10 30 ACEERN CC[C@@H](C#N)n1cnc(CO)c1 233829105 571726136 /nfs/dbraw/zinc/72/61/36/571726136.db2.gz WFPHDPAUYYGWQD-QMMMGPOBSA-N 0 0 165.196 0.850 10 30 ACEERN CC[C@@H](COC)N1C[C@@H](C#N)CC1=O 70659295 571725643 /nfs/dbraw/zinc/72/56/43/571725643.db2.gz 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XPEUTONKFADCGE-NKWVEPMBSA-N 0 0 128.171 0.736 10 30 ACEERN Cc1ccc(N2CCNC2=[NH+]N)cc1 28714425 571850642 /nfs/dbraw/zinc/85/06/42/571850642.db2.gz UZHLBBOKTLUWMS-UHFFFAOYSA-N 0 0 190.250 0.634 10 30 ACEERN COCCNC[C@H](C#N)C(F)(F)F 234647756 571850865 /nfs/dbraw/zinc/85/08/65/571850865.db2.gz RAGPQZSFGKPTFI-LURJTMIESA-N 0 0 196.172 0.924 10 30 ACEERN O=C1COC(=O)C1=C1CCCO1 38582957 571850968 /nfs/dbraw/zinc/85/09/68/571850968.db2.gz MBEPEZHEJCEGDW-SREVYHEPSA-N 0 0 168.148 0.177 10 30 ACEERN CC(C)S(=O)(=O)C(C)(C)C=O 196379847 571851042 /nfs/dbraw/zinc/85/10/42/571851042.db2.gz TUSXCTYCNOAPBL-UHFFFAOYSA-N 0 0 178.253 0.787 10 30 ACEERN C(=Nn1cnnc1)c1ccc[nH]1 379315172 571851087 /nfs/dbraw/zinc/85/10/87/571851087.db2.gz AKGNWFVXEYAGGI-UHFFFAOYSA-N 0 0 161.168 0.488 10 30 ACEERN O=C[C@@H]1CCCC[C@@H]1O 5842561 571851117 /nfs/dbraw/zinc/85/11/17/571851117.db2.gz XPEUTONKFADCGE-BQBZGAKWSA-N 0 0 128.171 0.736 10 30 ACEERN C=C(C)CCO[C@H](C[NH3+])C(=O)[O-] 301040714 571851236 /nfs/dbraw/zinc/85/12/36/571851236.db2.gz WDZICTKGCLFNLA-SSDOTTSWSA-N 0 0 173.212 0.381 10 30 ACEERN O=C[C@H]1CCCC[C@@H]1O 5842652 571851285 /nfs/dbraw/zinc/85/12/85/571851285.db2.gz XPEUTONKFADCGE-RQJHMYQMSA-N 0 0 128.171 0.736 10 30 ACEERN OCC(S)S 5828261 571851315 /nfs/dbraw/zinc/85/13/15/571851315.db2.gz MVQMSSPJVDQQDT-UHFFFAOYSA-N 0 0 110.203 0.164 10 30 ACEERN C#CCC(=O)N(CC(=O)OC)C(C)C 234648215 571851345 /nfs/dbraw/zinc/85/13/45/571851345.db2.gz VJKRANADSNPGCW-UHFFFAOYSA-N 0 0 197.234 0.420 10 30 ACEERN O=CC#CBr 117043621 571851508 /nfs/dbraw/zinc/85/15/08/571851508.db2.gz HQYOSGFMPFDKSL-UHFFFAOYSA-N 0 0 132.944 0.541 10 30 ACEERN CC[C@@H](C=O)OCOC 206511115 571851514 /nfs/dbraw/zinc/85/15/14/571851514.db2.gz ZQZRQRCFJLQANQ-LURJTMIESA-N 0 0 132.159 0.584 10 30 ACEERN O[C@@H](CS)[C@H](S)CS 5829784 571851615 /nfs/dbraw/zinc/85/16/15/571851615.db2.gz WGAGAJKDFBKYFF-IUYQGCFVSA-N 0 0 170.324 0.505 10 30 ACEERN C[C@H](S)[C@H](S)CO 5888498 571851674 /nfs/dbraw/zinc/85/16/74/571851674.db2.gz NVPWSZASYRTCFE-IUYQGCFVSA-N 0 0 138.257 0.595 10 30 ACEERN CCOC#C[C@H](C)O 5827956 571851710 /nfs/dbraw/zinc/85/17/10/571851710.db2.gz JBOIAYJONVIDDX-LURJTMIESA-N 0 0 114.144 0.365 10 30 ACEERN CCCCS(=O)(=O)OC 5821631 571851762 /nfs/dbraw/zinc/85/17/62/571851762.db2.gz ZAXQRWRRNPKBNK-UHFFFAOYSA-N 0 0 152.215 0.763 10 30 ACEERN CCCCN(CC=O)N=O 5821165 571851794 /nfs/dbraw/zinc/85/17/94/571851794.db2.gz YBZFKQXWWAOFFD-UHFFFAOYSA-N 0 0 144.174 0.969 10 30 ACEERN OC[C@@H](S)CCS 5828920 571851807 /nfs/dbraw/zinc/85/18/07/571851807.db2.gz ZJOCONAUENKQFL-BYPYZUCNSA-N 0 0 138.257 0.597 10 30 ACEERN OC[C@H](S)CCS 5828925 571851910 /nfs/dbraw/zinc/85/19/10/571851910.db2.gz ZJOCONAUENKQFL-SCSAIBSYSA-N 0 0 138.257 0.597 10 30 ACEERN CC(C)(C)n1cc(C=NN)nn1 379316506 571851957 /nfs/dbraw/zinc/85/19/57/571851957.db2.gz ZMOMWLDZFGNGFG-UHFFFAOYSA-N 0 0 167.216 0.326 10 30 ACEERN C[C@@H](O)[C@H](S)CS 5888899 571851962 /nfs/dbraw/zinc/85/19/62/571851962.db2.gz LXLPOYBCNBCHNV-QWWZWVQMSA-N 0 0 138.257 0.595 10 30 ACEERN C[C@H](O)[C@@H](S)CS 5888556 571852007 /nfs/dbraw/zinc/85/20/07/571852007.db2.gz LXLPOYBCNBCHNV-IMJSIDKUSA-N 0 0 138.257 0.595 10 30 ACEERN CCOC(=O)NOC(C)=O 5856256 571852012 /nfs/dbraw/zinc/85/20/12/571852012.db2.gz PWDCNDKCDGSDGY-UHFFFAOYSA-N 0 0 147.130 0.211 10 30 ACEERN O=C[C@H]1CCCC[C@H]1O 5843319 571852107 /nfs/dbraw/zinc/85/21/07/571852107.db2.gz XPEUTONKFADCGE-RNFRBKRXSA-N 0 0 128.171 0.736 10 30 ACEERN COC(=O)[C@H]1CCCN1C[C@H](C)C#N 50050695 571852115 /nfs/dbraw/zinc/85/21/15/571852115.db2.gz NVWPVONFHSATIW-RKDXNWHRSA-N 0 0 196.250 0.783 10 30 ACEERN CN=C(NC#N)c1cccnc1 38582683 571852136 /nfs/dbraw/zinc/85/21/36/571852136.db2.gz YSBVOYXKYBIDRY-UHFFFAOYSA-N 0 0 160.180 0.529 10 30 ACEERN C#CCO/N=C/c1cc[n+]([O-])cc1 5826899 571852150 /nfs/dbraw/zinc/85/21/50/571852150.db2.gz DLBNKVMPSTVPEF-CSKARUKUSA-N 0 0 176.175 0.304 10 30 ACEERN C=CCS(=O)(=O)N[C@H](C)C(C)=O 710995681 571852168 /nfs/dbraw/zinc/85/21/68/571852168.db2.gz DFUGJPLRNWPMFE-ZCFIWIBFSA-N 0 0 191.252 0.069 10 30 ACEERN COC(=O)CNCC#CC(C)(C)C 300720426 571852307 /nfs/dbraw/zinc/85/23/07/571852307.db2.gz BHSUEHWKIYAAFY-UHFFFAOYSA-N 0 0 183.251 0.799 10 30 ACEERN CC1=NCCC2C(=O)C(=O)C(=O)C=C12 38584146 571852437 /nfs/dbraw/zinc/85/24/37/571852437.db2.gz PKBXHCIGFFBELJ-UHFFFAOYSA-N 0 0 191.186 0.741 10 30 ACEERN CC[C@@H]1COCCN1[C@@H](C)[C@H](N)C#N 710999176 571852553 /nfs/dbraw/zinc/85/25/53/571852553.db2.gz JSLJBVZCBFRVQC-IVZWLZJFSA-N 0 0 197.282 0.337 10 30 ACEERN COC(=O)[C@H]1CCC(=O)C(C)C1=O 38616428 571852620 /nfs/dbraw/zinc/85/26/20/571852620.db2.gz RPPMIZUMAXAWTB-LURJTMIESA-N 0 0 184.191 0.971 10 30 ACEERN C=C[C@H](C(=O)OC)n1cnc(C#N)n1 301042706 571855093 /nfs/dbraw/zinc/85/50/93/571855093.db2.gz KTUDIPHIFKPBBM-ZCFIWIBFSA-N 0 0 192.178 0.050 10 30 ACEERN CC[C@@H](O)CCC=O 5925582 571852861 /nfs/dbraw/zinc/85/28/61/571852861.db2.gz HAPLZPWSLJPZBM-ZCFIWIBFSA-N 0 0 116.160 0.736 10 30 ACEERN C[C@@](C#N)(NCCCO)[C@@H]1CCOC1 229649664 571852863 /nfs/dbraw/zinc/85/28/63/571852863.db2.gz LUCRIVGVYLPIQA-ZJUUUORDSA-N 0 0 198.266 0.277 10 30 ACEERN O=CCc1cccc(CC=O)n1 38609419 571852915 /nfs/dbraw/zinc/85/29/15/571852915.db2.gz PMEILPWFCCSQJV-UHFFFAOYSA-N 0 0 163.176 0.564 10 30 ACEERN C=C(C)[C@H](O)C(=C)C(=O)OC 38582541 571852926 /nfs/dbraw/zinc/85/29/26/571852926.db2.gz XBXCVGLEVYULRE-ZETCQYMHSA-N 0 0 156.181 0.653 10 30 ACEERN O=C1C=C(c2ccc(O)cc2)OC1=O 38672260 571855073 /nfs/dbraw/zinc/85/50/73/571855073.db2.gz UWUMVMXKRZRCLY-UHFFFAOYSA-N 0 0 190.154 0.859 10 30 ACEERN O=CC#CCl 117042531 571853093 /nfs/dbraw/zinc/85/30/93/571853093.db2.gz KSLQGRKDVSKAHA-UHFFFAOYSA-N 0 0 88.493 0.385 10 30 ACEERN N#Cc1cc(N)n(CCCO)c1 38582894 571853148 /nfs/dbraw/zinc/85/31/48/571853148.db2.gz ABTUVVFDUXJZHR-UHFFFAOYSA-N 0 0 165.196 0.324 10 30 ACEERN Cc1ccc2c(n1)C(=O)C(N)=CC2=O 28642007 571853329 /nfs/dbraw/zinc/85/33/29/571853329.db2.gz SDMIHCWUTXPJKV-UHFFFAOYSA-N 0 0 188.186 0.612 10 30 ACEERN C=C(C)CCO[C@@H](C[NH3+])C(=O)[O-] 301040715 571853334 /nfs/dbraw/zinc/85/33/34/571853334.db2.gz WDZICTKGCLFNLA-ZETCQYMHSA-N 0 0 173.212 0.381 10 30 ACEERN C=C[C@@H]([NH2+]C[C@H](O)CCC)C(=O)[O-] 301042987 571855080 /nfs/dbraw/zinc/85/50/80/571855080.db2.gz LBRCPPUGBVYGJI-HTQZYQBOSA-N 0 0 187.239 0.376 10 30 ACEERN COC(=O)[C@@H]1CCC(=O)C(C)C1=O 38616431 571853417 /nfs/dbraw/zinc/85/34/17/571853417.db2.gz RPPMIZUMAXAWTB-ZCFIWIBFSA-N 0 0 184.191 0.971 10 30 ACEERN CC[C@@H]1COCCN1[C@H](C)[C@H](N)C#N 710999178 571853585 /nfs/dbraw/zinc/85/35/85/571853585.db2.gz JSLJBVZCBFRVQC-OPRDCNLKSA-N 0 0 197.282 0.337 10 30 ACEERN C=C[C@H]([NH2+]C1CC(OCC)C1)C(=O)[O-] 301043589 571855424 /nfs/dbraw/zinc/85/54/24/571855424.db2.gz LPQITMSGQADRNO-HACHORDNSA-N 0 0 199.250 0.783 10 30 ACEERN CC[C@H](C=O)CC=O 5922856 571853714 /nfs/dbraw/zinc/85/37/14/571853714.db2.gz FYQMMABWOLQJEQ-LURJTMIESA-N 0 0 114.144 0.801 10 30 ACEERN CC(C)(C)C(=O)OC[C@H]1CO1 38759964 571854046 /nfs/dbraw/zinc/85/40/46/571854046.db2.gz CBLGECFNLBWONR-ZCFIWIBFSA-N 0 0 158.197 0.975 10 30 ACEERN CN[C@@H](C#N)CSc1ncc[nH]1 234461599 571854049 /nfs/dbraw/zinc/85/40/49/571854049.db2.gz JOAMTTOENCVLPF-LURJTMIESA-N 0 0 182.252 0.613 10 30 ACEERN CC[C@@H](CO)CC#N 38759186 571854070 /nfs/dbraw/zinc/85/40/70/571854070.db2.gz YIZMYWLRVCSEQD-ZCFIWIBFSA-N 0 0 113.160 0.919 10 30 ACEERN C=C[C@H]([NH2+][C@H]1CCCC[C@H]1O)C(=O)[O-] 301042716 571854153 /nfs/dbraw/zinc/85/41/53/571854153.db2.gz KUFHMZGBORIKBA-XHNCKOQMSA-N 0 0 199.250 0.519 10 30 ACEERN C=C[C@H]([NH2+][C@@H]1CCCC[C@@H]1O)C(=O)[O-] 301042717 571854179 /nfs/dbraw/zinc/85/41/79/571854179.db2.gz KUFHMZGBORIKBA-YIZRAAEISA-N 0 0 199.250 0.519 10 30 ACEERN CC(C)N1CCN(C)[C@H](C#N)C1 259572180 571854236 /nfs/dbraw/zinc/85/42/36/571854236.db2.gz DFZASEKKJFJUHK-SECBINFHSA-N 0 0 167.256 0.534 10 30 ACEERN C=C[C@@H]([NH2+]C1CC(OCC)C1)C(=O)[O-] 301043588 571854308 /nfs/dbraw/zinc/85/43/08/571854308.db2.gz LPQITMSGQADRNO-AMDVSUOASA-N 0 0 199.250 0.783 10 30 ACEERN C=CCC[C@@](C)(O)c1nnnn1C 687859629 571854410 /nfs/dbraw/zinc/85/44/10/571854410.db2.gz XIDGUQYVBLHVJZ-MRVPVSSYSA-N 0 0 182.227 0.384 10 30 ACEERN C#C[C@H](O)[C@@](C)(O)c1ccccc1 196106822 571854450 /nfs/dbraw/zinc/85/44/50/571854450.db2.gz PODPPBNXSLBHAG-QWRGUYRKSA-N 0 0 176.215 0.888 10 30 ACEERN C=C[C@H]([NH2+][C@H]1CCCC[C@@H]1O)C(=O)[O-] 301042714 571854494 /nfs/dbraw/zinc/85/44/94/571854494.db2.gz KUFHMZGBORIKBA-CIUDSAMLSA-N 0 0 199.250 0.519 10 30 ACEERN CC(C)N1CCN(C)[C@@H](C#N)C1 259572182 571854521 /nfs/dbraw/zinc/85/45/21/571854521.db2.gz DFZASEKKJFJUHK-VIFPVBQESA-N 0 0 167.256 0.534 10 30 ACEERN O=CC[C@@H]1CSCCO1 38759531 571854644 /nfs/dbraw/zinc/85/46/44/571854644.db2.gz VQVYUHKCNNJRGH-ZCFIWIBFSA-N 0 0 146.211 0.707 10 30 ACEERN C#C[C@@H](O)[C@@](O)(C#C)c1ccccc1 196106864 571854648 /nfs/dbraw/zinc/85/46/48/571854648.db2.gz MFHAGHFYSTWGBD-VXGBXAGGSA-N 0 0 186.210 0.502 10 30 ACEERN C#C[C@@H](O)[C@](C)(O)c1ccccc1 196106801 571856676 /nfs/dbraw/zinc/85/66/76/571856676.db2.gz PODPPBNXSLBHAG-GHMZBOCLSA-N 0 0 176.215 0.888 10 30 ACEERN C=C[C@@H]([NH2+]C[C@@H](O)CCC)C(=O)[O-] 301042988 571854973 /nfs/dbraw/zinc/85/49/73/571854973.db2.gz LBRCPPUGBVYGJI-JGVFFNPUSA-N 0 0 187.239 0.376 10 30 ACEERN C[Si](C)(C)C#CC(=O)[C@@H]1CO1 196118232 571854847 /nfs/dbraw/zinc/85/48/47/571854847.db2.gz SUNJZJVFONRVGD-QMMMGPOBSA-N 0 0 168.268 0.835 10 30 ACEERN CC1=c2ccccc2=C(C)C1C=O 38671594 571854870 /nfs/dbraw/zinc/85/48/70/571854870.db2.gz DGIMQIQHHYEHHE-UHFFFAOYSA-N 0 0 172.227 0.857 10 30 ACEERN C#C[C@H](O)[C@](O)(C#C)c1ccccc1 196106872 571854878 /nfs/dbraw/zinc/85/48/78/571854878.db2.gz MFHAGHFYSTWGBD-RYUDHWBXSA-N 0 0 186.210 0.502 10 30 ACEERN C#C[C@H](O)[C@](C)(O)c1ccccc1 196106814 571854891 /nfs/dbraw/zinc/85/48/91/571854891.db2.gz PODPPBNXSLBHAG-WDEREUQCSA-N 0 0 176.215 0.888 10 30 ACEERN C=C[C@H]([NH2+]C[C@@H](O)CCC)C(=O)[O-] 301042990 571854910 /nfs/dbraw/zinc/85/49/10/571854910.db2.gz LBRCPPUGBVYGJI-YUMQZZPRSA-N 0 0 187.239 0.376 10 30 ACEERN 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ACEERN C=C1C[C@@H](CO)[C@H]1CO 139018121 571865022 /nfs/dbraw/zinc/86/50/22/571865022.db2.gz LJAFABJIQSBYBM-BQBZGAKWSA-N 0 0 128.171 0.163 10 30 ACEERN C[C@H]1[C@@H](O)C(C#N)=[N+]([O-])C1(C)C 687806238 571865023 /nfs/dbraw/zinc/86/50/23/571865023.db2.gz SLUWWQMGQHXPCL-CAHLUQPWSA-N 0 0 168.196 0.250 10 30 ACEERN C=C[C@@H]([NH2+][C@H](C)CCOC)C(=O)[O-] 301045141 571865033 /nfs/dbraw/zinc/86/50/33/571865033.db2.gz NHZDMWCTMLVIJH-HTQZYQBOSA-N 0 0 187.239 0.640 10 30 ACEERN CC(=O)C1C(=O)C=CS1(=O)=O 38949687 571865041 /nfs/dbraw/zinc/86/50/41/571865041.db2.gz RUCJMNRZVDHNQA-UHFFFAOYSA-N 0 0 174.177 0.287 10 30 ACEERN C[C@@H](C=O)[C@H]1COC(C)(C)O1 138986403 571865088 /nfs/dbraw/zinc/86/50/88/571865088.db2.gz AFUYMKKKNZKJOL-NKWVEPMBSA-N 0 0 158.197 0.973 10 30 ACEERN COCCOCCCN(C)CC#N 234662868 571865254 /nfs/dbraw/zinc/86/52/54/571865254.db2.gz CVAPQBFQVOLCJJ-UHFFFAOYSA-N 0 0 186.255 0.495 10 30 ACEERN O=C1C=CN[C@@H](CCCO)C1 38973024 571865334 /nfs/dbraw/zinc/86/53/34/571865334.db2.gz 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SJSOACRNNBIANK-NKWVEPMBSA-N 0 0 191.296 0.438 10 30 ACEERN CC(C)[C@@H]1CC(=O)C(CO)=C[C@H]1O 13334165 571979666 /nfs/dbraw/zinc/97/96/66/571979666.db2.gz HSDNJQOYFVNIMS-WCBMZHEXSA-N 0 0 184.235 0.511 10 30 ACEERN CC(C)C1=C[C@@H](O)[C@](C)(O)CC1=O 13334134 571979731 /nfs/dbraw/zinc/97/97/31/571979731.db2.gz CCPNLZBISLASNP-NXEZZACHSA-N 0 0 184.235 0.654 10 30 ACEERN CC[C@H]1C[C@@]1(N)C#N 13351947 571979741 /nfs/dbraw/zinc/97/97/41/571979741.db2.gz RVMUCUDUXLNVFD-NTSWFWBYSA-N 0 0 110.160 0.637 10 30 ACEERN CC1=CC[C@@H]([C@](C)(O)CO)CC1=O 13334178 571980012 /nfs/dbraw/zinc/98/00/12/571980012.db2.gz AOKPDATZUBLDMG-PSASIEDQSA-N 0 0 184.235 0.655 10 30 endogenous,in-man ACEERN CC#CCC[C@@H](O)COCCOC 234859253 571980050 /nfs/dbraw/zinc/98/00/50/571980050.db2.gz HWSHJXQMKOZAFE-SNVBAGLBSA-N 0 0 186.251 0.814 10 30 ACEERN C[C@@]1(O)C=CC(=O)C(=O)C1 13334767 571980091 /nfs/dbraw/zinc/98/00/91/571980091.db2.gz QEWJZIHISLEMGC-SSDOTTSWSA-N 0 0 140.138 0.318 10 30 ACEERN CC[C@H]1C[C@]1(N)C#N 13351940 571980148 /nfs/dbraw/zinc/98/01/48/571980148.db2.gz RVMUCUDUXLNVFD-WDSKDSINSA-N 0 0 110.160 0.637 10 30 ACEERN C[C@H](CC#N)N(C)C 13347116 571980195 /nfs/dbraw/zinc/98/01/95/571980195.db2.gz KYFVQZPZAYPBHY-ZCFIWIBFSA-N 0 0 112.176 0.850 10 30 ACEERN C#CCC[C@@H](O)COCCOC 234859217 571980216 /nfs/dbraw/zinc/98/02/16/571980216.db2.gz MDNPGMSYRMCUGO-SECBINFHSA-N 0 0 172.224 0.424 10 30 ACEERN CC[C@@H]1C[C@]1(N)C#N 13351936 571980222 /nfs/dbraw/zinc/98/02/22/571980222.db2.gz RVMUCUDUXLNVFD-RITPCOANSA-N 0 0 110.160 0.637 10 30 ACEERN CC1=C[C@@H](O)[C@H](C(C)(C)O)CC1=O 13334159 571980240 /nfs/dbraw/zinc/98/02/40/571980240.db2.gz CTYQZNRISQHJGF-VXNVDRBHSA-N 0 0 184.235 0.654 10 30 ACEERN CC(C)C1=CC(=O)[C@@](C)(O)[C@H](O)C1 13334142 571980278 /nfs/dbraw/zinc/98/02/78/571980278.db2.gz NKLGQYGFHSRLPK-NXEZZACHSA-N 0 0 184.235 0.654 10 30 ACEERN CC1=CC[C@@H]([C@@](C)(O)CO)CC1=O 13334180 571980286 /nfs/dbraw/zinc/98/02/86/571980286.db2.gz AOKPDATZUBLDMG-SCZZXKLOSA-N 0 0 184.235 0.655 10 30 endogenous,in-man ACEERN CC(C)C1=C[C@H](O)[C@@](C)(O)CC1=O 13334130 571980352 /nfs/dbraw/zinc/98/03/52/571980352.db2.gz CCPNLZBISLASNP-UWVGGRQHSA-N 0 0 184.235 0.654 10 30 ACEERN CC(=O)/C=C/[C@@H](O)C(C)(C)O 206743814 571980383 /nfs/dbraw/zinc/98/03/83/571980383.db2.gz CCWLSHUGNKNHFP-SMMXGFFBSA-N 0 0 158.197 0.263 10 30 ACEERN C#CC[C@@H](O)COCCOC 234858158 571980391 /nfs/dbraw/zinc/98/03/91/571980391.db2.gz JHCFIKRHPOBIOX-MRVPVSSYSA-N 0 0 158.197 0.034 10 30 ACEERN C#CCCC(=O)NC(C)(C)[C@H](C)O 235547678 571980409 /nfs/dbraw/zinc/98/04/09/571980409.db2.gz YDBKFYBKLQFDKJ-QMMMGPOBSA-N 0 0 183.251 0.675 10 30 ACEERN COc1cccc(/C=N\CCO)c1O 169536667 571980432 /nfs/dbraw/zinc/98/04/32/571980432.db2.gz YNXMESIFWXBZCX-XFFZJAGNSA-N 0 0 195.218 0.812 10 30 ACEERN CC(C)[C@@H]1CC(=O)C(CO)=C[C@@H]1O 13334163 571980475 /nfs/dbraw/zinc/98/04/75/571980475.db2.gz HSDNJQOYFVNIMS-WPRPVWTQSA-N 0 0 184.235 0.511 10 30 ACEERN C[C@](O)(CC#N)CCO 13335186 571980600 /nfs/dbraw/zinc/98/06/00/571980600.db2.gz RLUNXOOTUPCUEU-LURJTMIESA-N 0 0 129.159 0.033 10 30 ACEERN C[C@@](O)(CC#N)CCO 13335188 571980605 /nfs/dbraw/zinc/98/06/05/571980605.db2.gz RLUNXOOTUPCUEU-ZCFIWIBFSA-N 0 0 129.159 0.033 10 30 ACEERN CC(C)[C@H]1CC(=O)C(CO)=C[C@@H]1O 13334164 571980658 /nfs/dbraw/zinc/98/06/58/571980658.db2.gz HSDNJQOYFVNIMS-SCZZXKLOSA-N 0 0 184.235 0.511 10 30 ACEERN C[C@H](S)C(=O)N(CCO)C1CC1 235547642 571982467 /nfs/dbraw/zinc/98/24/67/571982467.db2.gz AISUJNHTBINWSV-LURJTMIESA-N 0 0 189.280 0.288 10 30 ACEERN CC[C@H](C#N)n1cnc(CO)c1 233998456 571981319 /nfs/dbraw/zinc/98/13/19/571981319.db2.gz WFPHDPAUYYGWQD-MRVPVSSYSA-N 0 0 165.196 0.850 10 30 ACEERN C=CCN(CCO)C(=O)[C@H](C)S 235547710 571981371 /nfs/dbraw/zinc/98/13/71/571981371.db2.gz PBPGFRUDLPRGQY-ZETCQYMHSA-N 0 0 189.280 0.312 10 30 ACEERN C=C(C)[C@@H](NN)c1ccc(OC)nn1 234881894 571981552 /nfs/dbraw/zinc/98/15/52/571981552.db2.gz NHXKDXFDACHIOT-SECBINFHSA-N 0 0 194.238 0.566 10 30 ACEERN C=C(C)[C@H](NN)c1ccc(OC)nn1 234876708 571981578 /nfs/dbraw/zinc/98/15/78/571981578.db2.gz NHXKDXFDACHIOT-VIFPVBQESA-N 0 0 194.238 0.566 10 30 ACEERN C[C@H](S)C(=O)N(C)C[C@@H](C)C#N 235546133 571981607 /nfs/dbraw/zinc/98/16/07/571981607.db2.gz RAMFAINSKCIOCX-BQBZGAKWSA-N 0 0 186.280 0.923 10 30 ACEERN C#CCC[C@H](O)c1ccc(OC)nn1 234880144 571981890 /nfs/dbraw/zinc/98/18/90/571981890.db2.gz SMZZFPPGFZEUIF-VIFPVBQESA-N 0 0 192.218 0.932 10 30 ACEERN CCCN[C@H](C#N)c1c[nH]cn1 219429230 571981947 /nfs/dbraw/zinc/98/19/47/571981947.db2.gz XIFRCDSAVCRSQY-SSDOTTSWSA-N 0 0 164.212 0.974 10 30 ACEERN C[C@H](O)[C@@H](C)SC[C@@](C)(N)C#N 235547605 571982169 /nfs/dbraw/zinc/98/21/69/571982169.db2.gz JVQMEFWVHFSCNK-RNJXMRFFSA-N 0 0 188.296 0.730 10 30 ACEERN C=C[C@H](NN)c1ccc(OC)nn1 234877263 571982194 /nfs/dbraw/zinc/98/21/94/571982194.db2.gz QQBIIXGQAGCUGI-LURJTMIESA-N 0 0 180.211 0.176 10 30 ACEERN C#CC[C@@H]1C=C[C@H](O)C1 196432676 571982488 /nfs/dbraw/zinc/98/24/88/571982488.db2.gz CJZLGECAXUVOLW-SFYZADRCSA-N 0 0 122.167 0.947 10 30 ACEERN CC1=CC(=O)C[C@@H](CO)O1 13461938 571982854 /nfs/dbraw/zinc/98/28/54/571982854.db2.gz ULVSURGNEAHOBK-ZETCQYMHSA-N 0 0 142.154 0.241 10 30 endogenous,in-man ACEERN C#C[C@@H](O)C(C)(C)CCCO 196434218 571982913 /nfs/dbraw/zinc/98/29/13/571982913.db2.gz NSEUZBPHJGFKHN-MRVPVSSYSA-N 0 0 156.225 0.779 10 30 ACEERN C=CCN(C)c1nc(C)cc(CO)n1 300843309 571982925 /nfs/dbraw/zinc/98/29/25/571982925.db2.gz GZQXHPPWUMDJNO-UHFFFAOYSA-N 0 0 193.250 0.900 10 30 ACEERN CCCN[C@@H](C#N)c1c[nH]cn1 219429151 571982926 /nfs/dbraw/zinc/98/29/26/571982926.db2.gz XIFRCDSAVCRSQY-ZETCQYMHSA-N 0 0 164.212 0.974 10 30 ACEERN C[C@H](S)C(=O)NC(C)(C)CCO 235552343 571982930 /nfs/dbraw/zinc/98/29/30/571982930.db2.gz LDPIKOJTHMNWFW-LURJTMIESA-N 0 0 191.296 0.582 10 30 ACEERN C#CC[C@@H]1C=C[C@@H](O)C1 196432658 571982941 /nfs/dbraw/zinc/98/29/41/571982941.db2.gz CJZLGECAXUVOLW-HTQZYQBOSA-N 0 0 122.167 0.947 10 30 ACEERN C#CC[C@H]1C=C[C@H](O)C1 196432668 571983308 /nfs/dbraw/zinc/98/33/08/571983308.db2.gz CJZLGECAXUVOLW-YUMQZZPRSA-N 0 0 122.167 0.947 10 30 ACEERN C#C[C@@H](O)C(C)(C)CCO 196434240 571983312 /nfs/dbraw/zinc/98/33/12/571983312.db2.gz SKWKWPIOIBIKPF-SSDOTTSWSA-N 0 0 142.198 0.389 10 30 ACEERN CN(CCCO)c1nccc(C#N)n1 300842648 571983460 /nfs/dbraw/zinc/98/34/60/571983460.db2.gz RAJYEUAJMZYJOE-UHFFFAOYSA-N 0 0 192.222 0.167 10 30 ACEERN C#C[C@H](O)C(C)(C)CCO 196434248 571983520 /nfs/dbraw/zinc/98/35/20/571983520.db2.gz SKWKWPIOIBIKPF-ZETCQYMHSA-N 0 0 142.198 0.389 10 30 ACEERN CC1=CC(=O)[C@](C)(O)[C@@H](O)C1 13484940 571983684 /nfs/dbraw/zinc/98/36/84/571983684.db2.gz JPANATRWCFTRDD-YUMQZZPRSA-N 0 0 156.181 0.017 10 30 ACEERN C=CCNC(=S)C(N)=S 196160425 571983697 /nfs/dbraw/zinc/98/36/97/571983697.db2.gz BHNDPBAIDWOHIX-UHFFFAOYSA-N 0 0 160.267 0.376 10 30 ACEERN CN[C@@](C)(C#N)CN1CC[C@@H](OC)C1 234480342 571983823 /nfs/dbraw/zinc/98/38/23/571983823.db2.gz ZVYYXRAYFDJPCL-ZJUUUORDSA-N 0 0 197.282 0.209 10 30 ACEERN C#CC[C@H]1C=C[C@@H](O)C1 196432646 571983968 /nfs/dbraw/zinc/98/39/68/571983968.db2.gz CJZLGECAXUVOLW-JGVFFNPUSA-N 0 0 122.167 0.947 10 30 ACEERN CNc1ccc(C(=O)NO)cc1 13511442 571984023 /nfs/dbraw/zinc/98/40/23/571984023.db2.gz AJLGDOFQCAKQQI-UHFFFAOYSA-N 0 0 166.180 0.847 10 30 ACEERN c1nncn1N=C1CCCOC1 388405436 571984041 /nfs/dbraw/zinc/98/40/41/571984041.db2.gz SDOGRFWHNCGLOT-UHFFFAOYSA-N 0 0 166.184 0.293 10 30 ACEERN CC[C@@H](NCC(C)(C)C#N)C(N)=O 405142397 571984205 /nfs/dbraw/zinc/98/42/05/571984205.db2.gz TXYPTCPSNKXDKT-SSDOTTSWSA-N 0 0 183.255 0.390 10 30 ACEERN C[C@H](S)C(=O)NCC(C)(C)CO 235553270 571984369 /nfs/dbraw/zinc/98/43/69/571984369.db2.gz LTTZUYMAXPXUHW-LURJTMIESA-N 0 0 191.296 0.439 10 30 ACEERN C#C[C@@H](O)C(C)(C)C[C@@H](C)O 196434319 571984391 /nfs/dbraw/zinc/98/43/91/571984391.db2.gz XOGRTZBJLFHLGS-HTQZYQBOSA-N 0 0 156.225 0.778 10 30 ACEERN C#C[C@H](O)C(C)(C)C[C@@H](C)O 196434338 571984404 /nfs/dbraw/zinc/98/44/04/571984404.db2.gz XOGRTZBJLFHLGS-SFYZADRCSA-N 0 0 156.225 0.778 10 30 ACEERN C#C[C@H](O)C(C)(C)C[C@H](C)O 196434329 571984418 /nfs/dbraw/zinc/98/44/18/571984418.db2.gz XOGRTZBJLFHLGS-YUMQZZPRSA-N 0 0 156.225 0.778 10 30 ACEERN C[C@H](S)C(=O)NCC1(CO)CC1 235553594 571984454 /nfs/dbraw/zinc/98/44/54/571984454.db2.gz SORZAPXBDSJNMQ-LURJTMIESA-N 0 0 189.280 0.193 10 30 ACEERN C#C[C@@](O)(CC(=C)C)[C@@H](C)O 18675970 571984467 /nfs/dbraw/zinc/98/44/67/571984467.db2.gz YWYOMUJQHKYIPO-RKDXNWHRSA-N 0 0 154.209 0.698 10 30 ACEERN C#C[C@](O)(CC(=C)C)[C@H](C)O 18675968 571984736 /nfs/dbraw/zinc/98/47/36/571984736.db2.gz YWYOMUJQHKYIPO-IUCAKERBSA-N 0 0 154.209 0.698 10 30 ACEERN C[C@H](S)C(=O)NCCCCO 235554454 571985095 /nfs/dbraw/zinc/98/50/95/571985095.db2.gz AEJSQUFNTOZZNC-LURJTMIESA-N 0 0 177.269 0.193 10 30 ACEERN CC1(C)C(C)(C)C1(C(N)=O)[N+](=O)[O-] 169556794 571985179 /nfs/dbraw/zinc/98/51/79/571985179.db2.gz JXUGLCKBWCIELF-UHFFFAOYSA-N 0 0 186.211 0.553 10 30 ACEERN CC(C)[C@H]1CS(=O)(=O)O1 39102997 571985196 /nfs/dbraw/zinc/98/51/96/571985196.db2.gz HXCJOUQMONZLDD-RXMQYKEDSA-N 0 0 150.199 0.371 10 30 ACEERN C[C@H](S)C(=O)N[C@@H](C)[C@H](C)CO 300209478 571985214 /nfs/dbraw/zinc/98/52/14/571985214.db2.gz GVGAUYPFPWNVDD-VQVTYTSYSA-N 0 0 191.296 0.438 10 30 ACEERN CO[C@H]1CCCC[C@@]1(C#N)OCCO 234882739 571985225 /nfs/dbraw/zinc/98/52/25/571985225.db2.gz WDSXTQCVXAATKR-UWVGGRQHSA-N 0 0 199.250 0.847 10 30 ACEERN CCC[C@@H](C#N)C(=O)N(C)CCCO 300849606 571985306 /nfs/dbraw/zinc/98/53/06/571985306.db2.gz SJWGUVZABYDTLS-VIFPVBQESA-N 0 0 198.266 0.767 10 30 ACEERN CC1=CC(=O)[C@@](C)(O)[C@@H](O)C1 13484939 571985450 /nfs/dbraw/zinc/98/54/50/571985450.db2.gz JPANATRWCFTRDD-JGVFFNPUSA-N 0 0 156.181 0.017 10 30 ACEERN C[C@H](S)C(=O)N[C@H](C)[C@H](C)CO 300209477 571985456 /nfs/dbraw/zinc/98/54/56/571985456.db2.gz GVGAUYPFPWNVDD-QYNIQEEDSA-N 0 0 191.296 0.438 10 30 ACEERN N#CC1(CN2CC(O)(C3CC3)C2)CC1 336547388 571985571 /nfs/dbraw/zinc/98/55/71/571985571.db2.gz WLQZAMUPYUJLFQ-UHFFFAOYSA-N 0 0 192.262 0.747 10 30 ACEERN C#CCC[C@@H](O)c1ccc(OC)nn1 234884387 571985613 /nfs/dbraw/zinc/98/56/13/571985613.db2.gz SMZZFPPGFZEUIF-SECBINFHSA-N 0 0 192.218 0.932 10 30 ACEERN CC(C)[C@@H]1CS(=O)(=O)O1 39102996 571985875 /nfs/dbraw/zinc/98/58/75/571985875.db2.gz HXCJOUQMONZLDD-YFKPBYRVSA-N 0 0 150.199 0.371 10 30 ACEERN C=CCN(CCO)c1cc(C)cnn1 235807886 571985896 /nfs/dbraw/zinc/98/58/96/571985896.db2.gz FYIDWCNLPDVJDJ-UHFFFAOYSA-N 0 0 193.250 0.770 10 30 ACEERN COC1=C[C@](C)(O)C=CC1=O 196172535 571986405 /nfs/dbraw/zinc/98/64/05/571986405.db2.gz LUFOVIFDXREKGZ-MRVPVSSYSA-N 0 0 154.165 0.407 10 30 ACEERN NN=Cc1c(F)ccc(O)c1F 388405395 571985980 /nfs/dbraw/zinc/98/59/80/571985980.db2.gz SABDEHMDCNWYPQ-UHFFFAOYSA-N 0 0 172.134 0.963 10 30 ACEERN C=C(C)[C@H](O)CCO 196162843 571986026 /nfs/dbraw/zinc/98/60/26/571986026.db2.gz BZQZWOYZOVQJLT-ZCFIWIBFSA-N 0 0 116.160 0.306 10 30 ACEERN C/C=C\C(=O)SCCNC(C)=O 13522452 571985967 /nfs/dbraw/zinc/98/59/67/571985967.db2.gz NPCILKSVBCGAGM-ARJAWSKDSA-N 0 0 187.264 0.958 10 30 ACEERN CC#C[C@@H](O)C[C@H](C)CCO 196165310 571986124 /nfs/dbraw/zinc/98/61/24/571986124.db2.gz NBPDNLBUWIINGK-RKDXNWHRSA-N 0 0 156.225 0.779 10 30 ACEERN O=C1C=C[C@@H](O)C(Cl)=C1 13547786 571986210 /nfs/dbraw/zinc/98/62/10/571986210.db2.gz FLYSBMCWGPIOGR-ZCFIWIBFSA-N 0 0 144.557 0.609 10 30 ACEERN C=C1OCC1=O 196169742 571986351 /nfs/dbraw/zinc/98/63/51/571986351.db2.gz KPVUQTCGODHFLR-UHFFFAOYSA-N 0 0 84.074 0.099 10 30 ACEERN CCO[C@H](C)CNC(=O)[C@H](C)S 300211538 571986629 /nfs/dbraw/zinc/98/66/29/571986629.db2.gz QUAGQJYCEGNMQF-RQJHMYQMSA-N 0 0 191.296 0.846 10 30 ACEERN N#C[C@H]1CN(C2CCCC2)C(=O)CO1 219443625 571986649 /nfs/dbraw/zinc/98/66/49/571986649.db2.gz CTSBGQCOFRUBMY-VIFPVBQESA-N 0 0 194.234 0.680 10 30 ACEERN O=C1C=C[C@H](O)C(Cl)=C1 13547788 571986738 /nfs/dbraw/zinc/98/67/38/571986738.db2.gz FLYSBMCWGPIOGR-LURJTMIESA-N 0 0 144.557 0.609 10 30 ACEERN C=C1C[C@@H]1C(=O)OC 139909784 571986883 /nfs/dbraw/zinc/98/68/83/571986883.db2.gz OGTSTHJQGWYGIO-YFKPBYRVSA-N 0 0 112.128 0.736 10 30 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/nfs/dbraw/zinc/98/72/86/571987286.db2.gz KGDPFEKKASOBDB-UHFFFAOYSA-N 0 0 126.111 0.059 10 30 ACEERN C[C@@H](CCO)CNC(=O)[C@H](C)S 235556010 571987332 /nfs/dbraw/zinc/98/73/32/571987332.db2.gz MUQIRYHRPXNMMG-BQBZGAKWSA-N 0 0 191.296 0.439 10 30 ACEERN CC#C[C@H](O)C[C@@H](C)CCO 196165290 571987339 /nfs/dbraw/zinc/98/73/39/571987339.db2.gz NBPDNLBUWIINGK-IUCAKERBSA-N 0 0 156.225 0.779 10 30 ACEERN C#CCN(CC#N)C(=O)NC(C)C 300851651 571987367 /nfs/dbraw/zinc/98/73/67/571987367.db2.gz LXIDIPKFTXMPDK-UHFFFAOYSA-N 0 0 179.223 0.563 10 30 ACEERN CNC(C)=CC(=O)C(C)(C)O 206839037 571987371 /nfs/dbraw/zinc/98/73/71/571987371.db2.gz DKMWBBUHGFVGLD-AATRIKPKSA-N 0 0 157.213 0.450 10 30 ACEERN CCOc1cnc(C#N)c(C#N)n1 642771832 571987651 /nfs/dbraw/zinc/98/76/51/571987651.db2.gz IMHNTGULOKGBGG-UHFFFAOYSA-N 0 0 174.163 0.619 10 30 ACEERN COC1=CC(C)=CC(=O)C1=O 13547205 571987822 /nfs/dbraw/zinc/98/78/22/571987822.db2.gz FMFPQTKEZCXVJB-UHFFFAOYSA-N 0 0 152.149 0.615 10 30 ACEERN C#C[C@H](N[C@H](C)/C(N)=N/O)C(C)C 300853541 571988235 /nfs/dbraw/zinc/98/82/35/571988235.db2.gz FONYWFBZQMHGOF-SFYZADRCSA-N 0 0 183.255 0.369 10 30 ACEERN C=C(C[N@@H+]1CC[C@@H](CF)C1)C(=O)[O-] 711478762 571987898 /nfs/dbraw/zinc/98/78/98/571987898.db2.gz UGBLKPZPBPCIBH-QMMMGPOBSA-N 0 0 187.214 0.919 10 30 ACEERN C#C[C@@H](O)CCCC[C@@H](O)C#C 59821589 571987944 /nfs/dbraw/zinc/98/79/44/571987944.db2.gz DKMHWSZORFJMGI-AOOOYVTPSA-N 0 0 166.220 0.535 10 30 ACEERN COC1=C[C@@](C)(O)C=CC1=O 196172529 571988269 /nfs/dbraw/zinc/98/82/69/571988269.db2.gz LUFOVIFDXREKGZ-QMMMGPOBSA-N 0 0 154.165 0.407 10 30 ACEERN C#C[C@@H](N[C@H](C)/C(N)=N/O)C(C)C 300853538 571988100 /nfs/dbraw/zinc/98/81/00/571988100.db2.gz FONYWFBZQMHGOF-HTQZYQBOSA-N 0 0 183.255 0.369 10 30 ACEERN C=C(C)[C@@H](O)CCO 196162849 571988179 /nfs/dbraw/zinc/98/81/79/571988179.db2.gz BZQZWOYZOVQJLT-LURJTMIESA-N 0 0 116.160 0.306 10 30 ACEERN C[C@@H]1COC[C@H]1CC=O 196164578 571988231 /nfs/dbraw/zinc/98/82/31/571988231.db2.gz GRJBHILFODNVHK-RNFRBKRXSA-N 0 0 128.171 0.858 10 30 ACEERN CN1C(C#CC(C)(C)CO)N1C 196164444 571988282 /nfs/dbraw/zinc/98/82/82/571988282.db2.gz WFJVYSSVLQMSBB-UHFFFAOYSA-N 0 0 168.240 0.127 10 30 ACEERN C#C[C@@H](N[C@@H](C)/C(N)=N/O)C(C)C 300853540 571988247 /nfs/dbraw/zinc/98/82/47/571988247.db2.gz FONYWFBZQMHGOF-JGVFFNPUSA-N 0 0 183.255 0.369 10 30 ACEERN CC1=CC=CC(=O)C1=O 13542419 571988300 /nfs/dbraw/zinc/98/83/00/571988300.db2.gz AYRBZWUAQNKWFA-UHFFFAOYSA-N 0 0 122.123 0.641 10 30 ACEERN C[C@@H](O)C#CC1O[C@H](C)[C@@H](C)O1 221296573 571988347 /nfs/dbraw/zinc/98/83/47/571988347.db2.gz BODMISXFIMAGHK-BWZBUEFSSA-N 0 0 170.208 0.521 10 30 ACEERN CCO[C@H](C)CNC(=O)CCS 300212229 571988383 /nfs/dbraw/zinc/98/83/83/571988383.db2.gz VIHRACSHMSYVGW-SSDOTTSWSA-N 0 0 191.296 0.848 10 30 ACEERN C=C[C@@H](C)[C@@H](O)C[C@H](O)CCO 217979917 571988394 /nfs/dbraw/zinc/98/83/94/571988394.db2.gz XKGXJBQWSMTRGC-HLTSFMKQSA-N 0 0 174.240 0.303 10 30 ACEERN C=C[C@H](C)[C@@H](O)C[C@H](O)CCO 217979842 571988406 /nfs/dbraw/zinc/98/84/06/571988406.db2.gz XKGXJBQWSMTRGC-YIZRAAEISA-N 0 0 174.240 0.303 10 30 ACEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CF)C1 711476249 571988460 /nfs/dbraw/zinc/98/84/60/571988460.db2.gz NPMFTOXKECXCIW-JGVFFNPUSA-N 0 0 187.214 0.917 10 30 ACEERN C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](CF)C1 711476256 571988467 /nfs/dbraw/zinc/98/84/67/571988467.db2.gz NPMFTOXKECXCIW-SFYZADRCSA-N 0 0 187.214 0.917 10 30 ACEERN C=C[C@@]1(O)CCCC[C@@H]1O 77912182 571988651 /nfs/dbraw/zinc/98/86/51/571988651.db2.gz KISOOWMWOZIFDK-JGVFFNPUSA-N 0 0 142.198 0.838 10 30 ACEERN COC1=CC2=NC=CC(=O)[C@@H]2N=C1 206892613 571988703 /nfs/dbraw/zinc/98/87/03/571988703.db2.gz OSRPZWCRKNZBQH-SECBINFHSA-N 0 0 176.175 0.507 10 30 ACEERN C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](CF)C1 711476242 571988704 /nfs/dbraw/zinc/98/87/04/571988704.db2.gz NPMFTOXKECXCIW-HTQZYQBOSA-N 0 0 187.214 0.917 10 30 ACEERN C=C=CC(=O)[C@H](C)C(=O)OCC 196170964 571988723 /nfs/dbraw/zinc/98/87/23/571988723.db2.gz 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APBKZYUQNYUXQO-SECBINFHSA-N 0 0 192.266 0.646 10 30 ACEERN C=C[C@H]([NH2+][C@H]1C[C@H]1C)C(=O)[O-] 300935966 572232059 /nfs/dbraw/zinc/23/20/59/572232059.db2.gz CPOJYJQGUULTSL-VQVTYTSYSA-N 0 0 155.197 0.624 10 30 ACEERN N#CCN(Cc1ncno1)C1CC1 687713716 572232235 /nfs/dbraw/zinc/23/22/35/572232235.db2.gz UAXQMAMNKZLVRA-UHFFFAOYSA-N 0 0 178.195 0.558 10 30 ACEERN C[C@]1(C#N)CSC[C@](C)(C#N)N1 20813988 572232335 /nfs/dbraw/zinc/23/23/35/572232335.db2.gz WWFQQDZPYLJUID-YUMQZZPRSA-N 0 0 181.264 0.887 10 30 ACEERN CC1=CC(=O)[C@@H]2OC[C@H]1O2 20760462 572232356 /nfs/dbraw/zinc/23/23/56/572232356.db2.gz GKZKCTWRLLFBAF-RNFRBKRXSA-N 0 0 140.138 0.257 10 30 ACEERN CCCN(CC#N)[C@@H]1CCNC1=O 687713636 572232528 /nfs/dbraw/zinc/23/25/28/572232528.db2.gz NSRKFWLYZBGXOQ-MRVPVSSYSA-N 0 0 181.239 0.110 10 30 ACEERN C#C[C@H](O)c1cc(OC)n(C)n1 300964666 572232638 /nfs/dbraw/zinc/23/26/38/572232638.db2.gz OIHQTMPAKWMEPW-ZETCQYMHSA-N 0 0 166.180 0.095 10 30 ACEERN C=C[C@H](O)c1cc(C)n(C)n1 300758790 572232753 /nfs/dbraw/zinc/23/27/53/572232753.db2.gz LFGAGKWMJDMECK-QMMMGPOBSA-N 0 0 152.197 0.948 10 30 ACEERN C#C[C@H](CC)OC(=O)COCC 393366797 572232759 /nfs/dbraw/zinc/23/27/59/572232759.db2.gz GEYJBKVBOSCLKD-MRVPVSSYSA-N 0 0 170.208 0.978 10 30 ACEERN N#CCCN1CC(n2ccnc2)C1 687713613 572232851 /nfs/dbraw/zinc/23/28/51/572232851.db2.gz UBSLQVITKCHXEU-UHFFFAOYSA-N 0 0 176.223 0.653 10 30 ACEERN C#C[C@@H](CC)OC(=O)COCC 393366799 572233122 /nfs/dbraw/zinc/23/31/22/572233122.db2.gz GEYJBKVBOSCLKD-QMMMGPOBSA-N 0 0 170.208 0.978 10 30 ACEERN CCCN(CC#N)[C@H]1CCNC1=O 687713637 572232945 /nfs/dbraw/zinc/23/29/45/572232945.db2.gz NSRKFWLYZBGXOQ-QMMMGPOBSA-N 0 0 181.239 0.110 10 30 ACEERN CC1=CC(=O)[C@H]2CO[C@@H]1O2 20760466 572233395 /nfs/dbraw/zinc/23/33/95/572233395.db2.gz ZQSSBAHXCSTURD-RNFRBKRXSA-N 0 0 140.138 0.257 10 30 ACEERN C#CCNCc1cc(OC)n(C)n1 300993523 572233403 /nfs/dbraw/zinc/23/34/03/572233403.db2.gz VUUBVRUFCGNVPL-UHFFFAOYSA-N 0 0 179.223 0.152 10 30 ACEERN C=C(C)[C@@H](O)[C@H](O)CC 220563135 572233596 /nfs/dbraw/zinc/23/35/96/572233596.db2.gz ZOORDWOREFWTLY-RNFRBKRXSA-N 0 0 130.187 0.694 10 30 ACEERN C[C@H](C#N)C[N@@H+]1CCC[C@H](C(N)=O)C1 36984929 572233714 /nfs/dbraw/zinc/23/37/14/572233714.db2.gz WFIKVXNLISHQMR-BDAKNGLRSA-N 0 0 195.266 0.343 10 30 ACEERN C#CCN(CCCC)CC(N)=O 42251127 572234283 /nfs/dbraw/zinc/23/42/83/572234283.db2.gz GWIWHSKHUGPBSH-UHFFFAOYSA-N 0 0 168.240 0.207 10 30 ACEERN C[C@H](C#N)NC[C@@H](O)C(F)(F)F 235205527 572234433 /nfs/dbraw/zinc/23/44/33/572234433.db2.gz GZVLEOMHCUQECX-RFZPGFLSSA-N 0 0 182.145 0.411 10 30 ACEERN C=C[C@@H](C)NCc1ncn(C)n1 235205087 572234482 /nfs/dbraw/zinc/23/44/82/572234482.db2.gz WOOFOIJHQGEUIE-SSDOTTSWSA-N 0 0 166.228 0.479 10 30 ACEERN COCCN(CC#N)[C@@H](C)COC 42266261 572234525 /nfs/dbraw/zinc/23/45/25/572234525.db2.gz MTVFHWUGBZDTLW-VIFPVBQESA-N 0 0 186.255 0.493 10 30 ACEERN COCCN(CC#N)[C@H](C)COC 42266262 572234786 /nfs/dbraw/zinc/23/47/86/572234786.db2.gz MTVFHWUGBZDTLW-SECBINFHSA-N 0 0 186.255 0.493 10 30 ACEERN CN1CC(=O)N(CCCCC#N)C1=O 42214143 572234934 /nfs/dbraw/zinc/23/49/34/572234934.db2.gz DLFKTEVJUZXVHX-UHFFFAOYSA-N 0 0 195.222 0.574 10 30 ACEERN CCC(=O)N(C)C[C@@H](C)/C(N)=N/O 42458943 572235302 /nfs/dbraw/zinc/23/53/02/572235302.db2.gz BRVSUWWKAHZAQA-ZCFIWIBFSA-N 0 0 187.243 0.237 10 30 ACEERN COC(=O)N(C)C[C@H](C)/C(N)=N/O 42459355 572235401 /nfs/dbraw/zinc/23/54/01/572235401.db2.gz XCUOYNNOPAIISJ-YFKPBYRVSA-N 0 0 189.215 0.067 10 30 ACEERN COC(=O)N(C)C[C@@H](C)/C(N)=N/O 42459357 572235548 /nfs/dbraw/zinc/23/55/48/572235548.db2.gz XCUOYNNOPAIISJ-RXMQYKEDSA-N 0 0 189.215 0.067 10 30 ACEERN CCC(=O)N(C)C[C@H](C)/C(N)=N/O 42458945 572235601 /nfs/dbraw/zinc/23/56/01/572235601.db2.gz BRVSUWWKAHZAQA-LURJTMIESA-N 0 0 187.243 0.237 10 30 ACEERN CC(C)(C#N)N1CCC1 687798365 572235960 /nfs/dbraw/zinc/23/59/60/572235960.db2.gz CUJSCCONMPKOOJ-UHFFFAOYSA-N 0 0 124.187 0.994 10 30 ACEERN CCN(C[C@H]1CO1)C[C@@H](C)C#N 42447083 572236060 /nfs/dbraw/zinc/23/60/60/572236060.db2.gz ZYMPJHKCLLHGSJ-IUCAKERBSA-N 0 0 168.240 0.867 10 30 ACEERN CCCOc1cnc(/C(N)=N/O)cn1 70581906 572236459 /nfs/dbraw/zinc/23/64/59/572236459.db2.gz JSVQVQYFXHUUSH-UHFFFAOYSA-N 0 0 196.210 0.360 10 30 ACEERN C[C@H](/C(N)=N/O)N(C)CC(F)(F)F 43516080 572237605 /nfs/dbraw/zinc/23/76/05/572237605.db2.gz NSXQFIZXVWFQBL-SCSAIBSYSA-N 0 0 199.176 0.615 10 30 ACEERN N#CCc1nnc(Cc2cccnc2)[nH]1 70584252 572237854 /nfs/dbraw/zinc/23/78/54/572237854.db2.gz KGZKZNMRZCXWJM-UHFFFAOYSA-N 0 0 199.217 0.857 10 30 ACEERN CC[C@@H](OCCOC)/C(N)=N/O 43541020 572237903 /nfs/dbraw/zinc/23/79/03/572237903.db2.gz UKJNPMLFAKOJNX-ZCFIWIBFSA-N 0 0 176.216 0.174 10 30 ACEERN CC[C@H](SCCO)/C(N)=N/O 43542255 572237856 /nfs/dbraw/zinc/23/78/56/572237856.db2.gz YWSPSJPWEKSAGV-YFKPBYRVSA-N 0 0 178.257 0.237 10 30 ACEERN C=CCOC(=O)N[C@@H](CC)CO 70587646 572237917 /nfs/dbraw/zinc/23/79/17/572237917.db2.gz KUTBMNJUSCFABB-ZETCQYMHSA-N 0 0 173.212 0.670 10 30 ACEERN N#CCc1nc(Cc2ccccn2)n[nH]1 70584211 572237929 /nfs/dbraw/zinc/23/79/29/572237929.db2.gz NOYRWEMLGRJJFY-UHFFFAOYSA-N 0 0 199.217 0.857 10 30 ACEERN CC[C@H](OCC1CC1)/C(N)=N/O 43541171 572237949 /nfs/dbraw/zinc/23/79/49/572237949.db2.gz DPIGWOJXNBGARS-ZETCQYMHSA-N 0 0 172.228 0.938 10 30 ACEERN CCCO[C@H](CC)/C(N)=N/O 43541519 572237951 /nfs/dbraw/zinc/23/79/51/572237951.db2.gz CKBDYUDJXJONLF-ZCFIWIBFSA-N 0 0 160.217 0.938 10 30 ACEERN N#Cc1cnc(OCCCO)cn1 70581777 572237965 /nfs/dbraw/zinc/23/79/65/572237965.db2.gz SIOUDEDJZVCGIA-UHFFFAOYSA-N 0 0 179.179 0.109 10 30 ACEERN N/C(COc1cccc(CO)c1)=N\O 43475813 572237971 /nfs/dbraw/zinc/23/79/71/572237971.db2.gz KILBYPCDWUINOW-UHFFFAOYSA-N 0 0 196.206 0.304 10 30 ACEERN CC[C@H](SCCOC)/C(N)=N/O 43542232 572238020 /nfs/dbraw/zinc/23/80/20/572238020.db2.gz CCLHTMZFHSFTIO-LURJTMIESA-N 0 0 192.284 0.891 10 30 ACEERN COCCc1nnc(CC#N)[nH]1 70584205 572238024 /nfs/dbraw/zinc/23/80/24/572238024.db2.gz CZSXQOHWXBIJCM-UHFFFAOYSA-N 0 0 166.184 0.060 10 30 ACEERN CC[C@H](/C(N)=N/O)N(C)CCOC 43540157 572238220 /nfs/dbraw/zinc/23/82/20/572238220.db2.gz PNOHBMXEBZRLHI-SSDOTTSWSA-N 0 0 189.259 0.090 10 30 ACEERN CC[C@@H](OCCCOC)/C(N)=N/O 43541631 572238308 /nfs/dbraw/zinc/23/83/08/572238308.db2.gz RFDTYWRHNQLZEC-SSDOTTSWSA-N 0 0 190.243 0.565 10 30 ACEERN CC[C@@H](C#N)N(C)C[C@H](O)COC 43556737 572238282 /nfs/dbraw/zinc/23/82/82/572238282.db2.gz IXFVVGDGIPCWDE-IUCAKERBSA-N 0 0 186.255 0.228 10 30 ACEERN C=C[C@@H](O)C[C@@H](O)/C=C/C(=O)OC 222682207 572238359 /nfs/dbraw/zinc/23/83/59/572238359.db2.gz QQIIGUSVKLGIBX-VWFQECGMSA-N 0 0 186.207 0.014 10 30 ACEERN CCCN(CC#N)[C@@H]1CCN(C)C1=O 70583527 572238415 /nfs/dbraw/zinc/23/84/15/572238415.db2.gz YVSOJUZDCLPCSB-SECBINFHSA-N 0 0 195.266 0.453 10 30 ACEERN N#CCN1CCSC1 687798375 572238461 /nfs/dbraw/zinc/23/84/61/572238461.db2.gz ARLPNQVHNVJVQH-UHFFFAOYSA-N 0 0 128.200 0.516 10 30 ACEERN CCCOCc1n[nH]c(CC#N)n1 70584258 572238465 /nfs/dbraw/zinc/23/84/65/572238465.db2.gz GAYRSTJHEAYESR-UHFFFAOYSA-N 0 0 180.211 0.797 10 30 ACEERN CN[C@H](C#N)CSc1ncc[nH]1 234394411 572238608 /nfs/dbraw/zinc/23/86/08/572238608.db2.gz JOAMTTOENCVLPF-ZCFIWIBFSA-N 0 0 182.252 0.613 10 30 ACEERN N#CCc1nnc(Cc2ccncc2)[nH]1 70584240 572238734 /nfs/dbraw/zinc/23/87/34/572238734.db2.gz YPJMKHLYKCWYGS-UHFFFAOYSA-N 0 0 199.217 0.857 10 30 ACEERN C[C@@H](/C(N)=N/O)N(C)CC(F)(F)F 43516079 572238807 /nfs/dbraw/zinc/23/88/07/572238807.db2.gz NSXQFIZXVWFQBL-BYPYZUCNSA-N 0 0 199.176 0.615 10 30 ACEERN CC[C@@H](/C(N)=N/O)N(C)CCOC 43540156 572238855 /nfs/dbraw/zinc/23/88/55/572238855.db2.gz PNOHBMXEBZRLHI-ZETCQYMHSA-N 0 0 189.259 0.090 10 30 ACEERN CC[C@H](OCCCOC)/C(N)=N/O 43541630 572238908 /nfs/dbraw/zinc/23/89/08/572238908.db2.gz RFDTYWRHNQLZEC-ZETCQYMHSA-N 0 0 190.243 0.565 10 30 ACEERN C=CCCCNCC(=O)OC 70591220 572239166 /nfs/dbraw/zinc/23/91/66/572239166.db2.gz UXXKHFMQOCNOMJ-UHFFFAOYSA-N 0 0 157.213 0.715 10 30 ACEERN C=CCOC(=O)N(CCO)C1CC1 70587658 572239204 /nfs/dbraw/zinc/23/92/04/572239204.db2.gz KVTJDSRGSXOSDY-UHFFFAOYSA-N 0 0 185.223 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572468546 /nfs/dbraw/zinc/46/85/46/572468546.db2.gz UDEWCZMQGTZIBO-PRJMDXOYSA-N 0 0 170.208 0.733 10 30 ACEERN C=C[C@H](C)[C@@H](O)C(=O)OCC 238258584 572474828 /nfs/dbraw/zinc/47/48/28/572474828.db2.gz PVLWZCNPNSVIGR-NKWVEPMBSA-N 0 0 158.197 0.733 10 30 ACEERN C=C[C@H](C)[C@H](O)C(=O)OCC 238258208 572468577 /nfs/dbraw/zinc/46/85/77/572468577.db2.gz PVLWZCNPNSVIGR-BQBZGAKWSA-N 0 0 158.197 0.733 10 30 ACEERN CC(C)CN[C@@]1(C#N)CCN(C)C1 61990925 572468593 /nfs/dbraw/zinc/46/85/93/572468593.db2.gz WRSYWVREHBZUAR-SNVBAGLBSA-N 0 0 181.283 0.830 10 30 ACEERN CCOC(=O)CCC#CCC#CCO 238257927 572468716 /nfs/dbraw/zinc/46/87/16/572468716.db2.gz HNKXKRVOJUWGJV-UHFFFAOYSA-N 0 0 194.230 0.719 10 30 ACEERN COC(=O)CC[C@@H]1O[C@@H]1[C@@H](C)O 308036604 572468852 /nfs/dbraw/zinc/46/88/52/572468852.db2.gz KWFDNNVUUOPRRB-GKROBHDKSA-N 0 0 174.196 0.088 10 30 ACEERN CN1CC[C@@](C#N)(N2CCCC2)C1 61992060 572471088 /nfs/dbraw/zinc/47/10/88/572471088.db2.gz IBAZGGOCGLDLQC-JTQLQIEISA-N 0 0 179.267 0.680 10 30 ACEERN 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/nfs/dbraw/zinc/47/01/23/572470123.db2.gz BJRXWVMQGBXJNQ-BWZBUEFSSA-N 0 0 183.207 0.374 10 30 ACEERN CC(C)N(CC#N)Cc1ncnn1C 83971331 572470237 /nfs/dbraw/zinc/47/02/37/572470237.db2.gz MFLWJHWPMAMZEX-UHFFFAOYSA-N 0 0 193.254 0.549 10 30 ACEERN C#CCCn1ncc(C)c1C[NH3+] 307352495 572470290 /nfs/dbraw/zinc/47/02/90/572470290.db2.gz MLILPPIWFXGVHL-UHFFFAOYSA-N 0 0 163.224 0.674 10 30 ACEERN CN(CCOCC1CC1)C[C@@H](N)C#N 87400147 572470311 /nfs/dbraw/zinc/47/03/11/572470311.db2.gz ZAEWMVBFCBAHIX-JTQLQIEISA-N 0 0 197.282 0.196 10 30 ACEERN C=C(CO)C(=O)N[C@H]1CC[C@H]1C 307301475 572470423 /nfs/dbraw/zinc/47/04/23/572470423.db2.gz UEWPUWQVBJTBHE-SVRRBLITSA-N 0 0 169.224 0.450 10 30 ACEERN C#CCN1CC[S@](=O)C[C@H]1C 307321633 572470635 /nfs/dbraw/zinc/47/06/35/572470635.db2.gz XDLRUJSNPFOWQA-KCJUWKMLSA-N 0 0 171.265 0.072 10 30 ACEERN C=C[C@H](C)N1CC(=O)N(C)[C@@H](C)C1 307378333 572470672 /nfs/dbraw/zinc/47/06/72/572470672.db2.gz CTGCYRSAWGBWDH-IUCAKERBSA-N 0 0 182.267 0.723 10 30 ACEERN 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572813010 /nfs/dbraw/zinc/81/30/10/572813010.db2.gz GXXQEJANQPKEKV-ZETCQYMHSA-N 0 0 166.184 0.207 10 30 ACEERN C#CCN(CC#C)C(=O)NC(C)C 308133510 572813129 /nfs/dbraw/zinc/81/31/29/572813129.db2.gz COFPINSDBVBGMI-UHFFFAOYSA-N 0 0 178.235 0.673 10 30 ACEERN C[C@H](C#N)CN(C)CC[S@](C)=O 307944787 572813173 /nfs/dbraw/zinc/81/31/73/572813173.db2.gz HLJXIJRVOHMJLE-PELKAZGASA-N 0 0 188.296 0.456 10 30 ACEERN C#CCNC(=O)[C@@H](C)OCC=C 307947652 572813197 /nfs/dbraw/zinc/81/31/97/572813197.db2.gz LJCJVEJGXZQRIW-MRVPVSSYSA-N 0 0 167.208 0.327 10 30 ACEERN COc1cnc2c(C#N)cn(C)c2n1 75086491 572813324 /nfs/dbraw/zinc/81/33/24/572813324.db2.gz PTFNYEGXSVVKPB-UHFFFAOYSA-N 0 0 188.190 0.849 10 30 ACEERN C=C[C@@H](C)[C@H](C)C(=O)OCC(N)=O 308133700 572813349 /nfs/dbraw/zinc/81/33/49/572813349.db2.gz CSYLAKANGHBWTE-RQJHMYQMSA-N 0 0 185.223 0.473 10 30 ACEERN N#Cc1cccc2c1CCS2(=O)=O 75086768 572813395 /nfs/dbraw/zinc/81/33/95/572813395.db2.gz BVRWJPBMHYKQCW-UHFFFAOYSA-N 0 0 193.227 0.888 10 30 ACEERN CC#CC(=O)N1C[C@@H](O)C[C@@H](C)C1 306888307 572813422 /nfs/dbraw/zinc/81/34/22/572813422.db2.gz RVWMCXGOIOGVJA-BDAKNGLRSA-N 0 0 181.235 0.239 10 30 ACEERN CC#CC(=O)N[C@@H](C)COCC 308139031 572813431 /nfs/dbraw/zinc/81/34/31/572813431.db2.gz GBENOLJQERRXKX-QMMMGPOBSA-N 0 0 169.224 0.551 10 30 ACEERN N#Cc1ccc2c(c1)CCS2(=O)=O 75086770 572813611 /nfs/dbraw/zinc/81/36/11/572813611.db2.gz TYHMAVHQRWOBDN-UHFFFAOYSA-N 0 0 193.227 0.888 10 30 ACEERN C#CC(=O)N1CC[C@@H](CO)[C@@H]1CC 306803270 572813665 /nfs/dbraw/zinc/81/36/65/572813665.db2.gz VSOHPAHESWHIPS-IUCAKERBSA-N 0 0 181.235 0.239 10 30 ACEERN C=C[C@@H](C)[C@@H](C)C(=O)OCC(N)=O 308133699 572813735 /nfs/dbraw/zinc/81/37/35/572813735.db2.gz CSYLAKANGHBWTE-RNFRBKRXSA-N 0 0 185.223 0.473 10 30 ACEERN CN(O)C(=O)c1ccncc1 34722097 572813787 /nfs/dbraw/zinc/81/37/87/572813787.db2.gz MLPMIIROZICPPX-UHFFFAOYSA-N 0 0 152.153 0.543 10 30 ACEERN C[C@H](C#N)CNC[C@@H]1CN(C)CCO1 85790867 572813820 /nfs/dbraw/zinc/81/38/20/572813820.db2.gz OSAPFXLQHCHQHA-NXEZZACHSA-N 0 0 197.282 0.066 10 30 ACEERN C[C@@H](C(N)=O)N(C)CCCC#N 307944999 572813841 /nfs/dbraw/zinc/81/38/41/572813841.db2.gz HSWSZPGMJSVCHH-ZETCQYMHSA-N 0 0 169.228 0.096 10 30 ACEERN C=CCO[C@@H](C)C(=O)OCC#N 307943994 572813887 /nfs/dbraw/zinc/81/38/87/572813887.db2.gz GIKMHRVYZQRFQT-ZETCQYMHSA-N 0 0 169.180 0.644 10 30 ACEERN CC[C@@H](C)N(C)C(=O)C=NOC 307945100 572813900 /nfs/dbraw/zinc/81/39/00/572813900.db2.gz HYVOPIKGISNEOF-SSDOTTSWSA-N 0 0 172.228 0.876 10 30 ACEERN C[C@@H](O)COC(=O)C(C)(C)C#N 307945229 572813956 /nfs/dbraw/zinc/81/39/56/572813956.db2.gz IBSHABIJVVFZMI-ZCFIWIBFSA-N 0 0 171.196 0.460 10 30 ACEERN C[C@H](C#N)OC(=O)C(=O)C1CC1 307945318 572813960 /nfs/dbraw/zinc/81/39/60/572813960.db2.gz IHIBYRZTYJKCPX-RXMQYKEDSA-N 0 0 167.164 0.421 10 30 ACEERN CC[C@H](C#N)NC[C@@H]1CN(C)CCO1 85790791 572813969 /nfs/dbraw/zinc/81/39/69/572813969.db2.gz ACUVNGZLHJYPIH-NXEZZACHSA-N 0 0 197.282 0.209 10 30 ACEERN C=CCCNC(=O)c1cc(N)on1 308133856 572813984 /nfs/dbraw/zinc/81/39/84/572813984.db2.gz GVSQNCBZJJREBW-UHFFFAOYSA-N 0 0 181.195 0.563 10 30 ACEERN CCC(COC)=Nn1cncn1 307944327 572814022 /nfs/dbraw/zinc/81/40/22/572814022.db2.gz GTGUIBBGUQSRFQ-UHFFFAOYSA-N 0 0 168.200 0.539 10 30 ACEERN C#C[C@@H](O)[C@]1(OCC)CCOC1 306874511 572814083 /nfs/dbraw/zinc/81/40/83/572814083.db2.gz ALTHMERDNASFNZ-BDAKNGLRSA-N 0 0 170.208 0.176 10 30 ACEERN C[C@H](C#N)OCCn1ccnn1 307944408 572814130 /nfs/dbraw/zinc/81/41/30/572814130.db2.gz GXXQEJANQPKEKV-SSDOTTSWSA-N 0 0 166.184 0.207 10 30 ACEERN C#CCOC(=O)CCC[C@@H](C)O 307945096 572814173 /nfs/dbraw/zinc/81/41/73/572814173.db2.gz HYURSVOXULQMLV-MRVPVSSYSA-N 0 0 170.208 0.714 10 30 ACEERN C[C@@H](C#N)OC(=O)C(=O)C1CC1 307945419 572814250 /nfs/dbraw/zinc/81/42/50/572814250.db2.gz IHIBYRZTYJKCPX-YFKPBYRVSA-N 0 0 167.164 0.421 10 30 ACEERN C=C[C@H](O)Cn1cccn1 306829244 572814509 /nfs/dbraw/zinc/81/45/09/572814509.db2.gz JOKIDVVCBJRJNB-ZETCQYMHSA-N 0 0 138.170 0.430 10 30 ACEERN C#Cc1cnc(C#N)cn1 306817129 572817051 /nfs/dbraw/zinc/81/70/51/572817051.db2.gz CFVLAUARZUWJOV-UHFFFAOYSA-N 0 0 129.122 0.330 10 30 ACEERN C#CCC[C@H](NN)c1cn[nH]c1 308134007 572814533 /nfs/dbraw/zinc/81/45/33/572814533.db2.gz ZAGZDWSHWRWCBC-QMMMGPOBSA-N 0 0 164.212 0.328 10 30 ACEERN COCCOC[C@H](O)[C@H](C)C#N 308134645 572814671 /nfs/dbraw/zinc/81/46/71/572814671.db2.gz ZJSHUPYYXAWSRF-SFYZADRCSA-N 0 0 173.212 0.170 10 30 ACEERN C=C(CO)C(=O)N[C@@H](C#N)C(C)C 308134416 572814690 /nfs/dbraw/zinc/81/46/90/572814690.db2.gz DGVZEPRBIVQKJI-QMMMGPOBSA-N 0 0 182.223 0.199 10 30 ACEERN C=CCC[C@@H](O)[C@@H]1CN(C)CCO1 85793727 572814710 /nfs/dbraw/zinc/81/47/10/572814710.db2.gz OEKFASOUJJLDCA-ZJUUUORDSA-N 0 0 185.267 0.644 10 30 ACEERN C#CCCNS(=O)(=O)[C@@H](C)CC 307946760 572814729 /nfs/dbraw/zinc/81/47/29/572814729.db2.gz KCJUOHVGHXSECE-QMMMGPOBSA-N 0 0 189.280 0.728 10 30 ACEERN CC[C@@H](C)C(=O)OCC(N)=NO 307946055 572814795 /nfs/dbraw/zinc/81/47/95/572814795.db2.gz JEBILEZJAALCJD-RXMQYKEDSA-N 0 0 174.200 0.322 10 30 ACEERN C[C@@H](C#N)CNC[C@@H]1CN(C)CCO1 85790868 572814883 /nfs/dbraw/zinc/81/48/83/572814883.db2.gz OSAPFXLQHCHQHA-VHSXEESVSA-N 0 0 197.282 0.066 10 30 ACEERN CC[C@H](C#N)NC[C@H]1CN(C)CCO1 85790795 572815153 /nfs/dbraw/zinc/81/51/53/572815153.db2.gz ACUVNGZLHJYPIH-ZJUUUORDSA-N 0 0 197.282 0.209 10 30 ACEERN COCCOC[C@@H](O)[C@@H](C)C#N 308134644 572815183 /nfs/dbraw/zinc/81/51/83/572815183.db2.gz ZJSHUPYYXAWSRF-JGVFFNPUSA-N 0 0 173.212 0.170 10 30 ACEERN C[C@@H](C#N)CNC[C@H]1CN(C)CCO1 85790873 572815192 /nfs/dbraw/zinc/81/51/92/572815192.db2.gz OSAPFXLQHCHQHA-UWVGGRQHSA-N 0 0 197.282 0.066 10 30 ACEERN Cn1nnc2c(C#N)nccc21 118154913 572815227 /nfs/dbraw/zinc/81/52/27/572815227.db2.gz AREXPWUTIYGUDR-UHFFFAOYSA-N 0 0 159.152 0.235 10 30 ACEERN CON=C1C(=O)Oc2ccccc21 308134693 572815277 /nfs/dbraw/zinc/81/52/77/572815277.db2.gz NDDKPCSFXMYOEE-UHFFFAOYSA-N 0 0 177.159 0.956 10 30 ACEERN C#CCCNS(=O)(=O)[C@H](C)CC 307946759 572815410 /nfs/dbraw/zinc/81/54/10/572815410.db2.gz KCJUOHVGHXSECE-MRVPVSSYSA-N 0 0 189.280 0.728 10 30 ACEERN COCCOC[C@@H](O)[C@H](C)C#N 308134643 572815507 /nfs/dbraw/zinc/81/55/07/572815507.db2.gz ZJSHUPYYXAWSRF-HTQZYQBOSA-N 0 0 173.212 0.170 10 30 ACEERN CCC[C@H](C#N)OC(=O)[C@H](C)O 307946808 572815601 /nfs/dbraw/zinc/81/56/01/572815601.db2.gz KESWYOUDCKEYLA-NKWVEPMBSA-N 0 0 171.196 0.603 10 30 ACEERN C=C(CO)C(=O)N[C@H](C#N)C(C)C 308134415 572815648 /nfs/dbraw/zinc/81/56/48/572815648.db2.gz DGVZEPRBIVQKJI-MRVPVSSYSA-N 0 0 182.223 0.199 10 30 ACEERN C=C[C@@]1(O)CCS(=O)(=O)[C@@H]1C 306886868 572815679 /nfs/dbraw/zinc/81/56/79/572815679.db2.gz TWVDXATWDMHBKD-RNFRBKRXSA-N 0 0 176.237 0.111 10 30 ACEERN C=CCCCN1CCNC[C@H]1C#N 85805329 572815737 /nfs/dbraw/zinc/81/57/37/572815737.db2.gz YKCXMVUAVBCREB-SNVBAGLBSA-N 0 0 179.267 0.750 10 30 ACEERN C#CCCOC(=O)[C@H](CO)C(C)C 308134430 572815761 /nfs/dbraw/zinc/81/57/61/572815761.db2.gz DHUMAZIITWFGGT-SECBINFHSA-N 0 0 184.235 0.817 10 30 ACEERN C#CCCC(=O)NC[C@H]1CCC[C@H]1O 236527345 572815794 /nfs/dbraw/zinc/81/57/94/572815794.db2.gz JOYNBYZJXXICDV-NXEZZACHSA-N 0 0 195.262 0.677 10 30 ACEERN C#CCON=C(C)c1cnn(C)c1 308134842 572815822 /nfs/dbraw/zinc/81/58/22/572815822.db2.gz DOIRLZUPXZWUGP-UHFFFAOYSA-N 0 0 177.207 0.794 10 30 ACEERN C#CCC(=O)NC[C@H](O)C(F)(F)F 236527192 572815867 /nfs/dbraw/zinc/81/58/67/572815867.db2.gz PVRBHXULSBHQPC-YFKPBYRVSA-N 0 0 195.140 0.049 10 30 ACEERN CC[C@@H](C#N)OC(COC)COC 308134254 572815869 /nfs/dbraw/zinc/81/58/69/572815869.db2.gz HGMXRXMRQHASSA-QMMMGPOBSA-N 0 0 187.239 0.967 10 30 ACEERN CCC[C@@H](C#N)OC(=O)[C@H](C)O 307946807 572815938 /nfs/dbraw/zinc/81/59/38/572815938.db2.gz KESWYOUDCKEYLA-BQBZGAKWSA-N 0 0 171.196 0.603 10 30 ACEERN CCCN[C@H](CS)C(=O)OCC 308133987 572815967 /nfs/dbraw/zinc/81/59/67/572815967.db2.gz YYKPYQZFWWCXMQ-SSDOTTSWSA-N 0 0 191.296 0.848 10 30 ACEERN CC(C)OCCN1CCNC[C@@H]1C#N 85805400 572816129 /nfs/dbraw/zinc/81/61/29/572816129.db2.gz WBXOVZOJUUBANB-JTQLQIEISA-N 0 0 197.282 0.209 10 30 ACEERN C#CCCOC(=O)[C@@H](CO)C(C)C 308134431 572816157 /nfs/dbraw/zinc/81/61/57/572816157.db2.gz DHUMAZIITWFGGT-VIFPVBQESA-N 0 0 184.235 0.817 10 30 ACEERN CC1(C)OC/C(=C/C#CCO)O1 307945988 572816229 /nfs/dbraw/zinc/81/62/29/572816229.db2.gz IOKHZNGYNJRIDW-YVMONPNESA-N 0 0 168.192 0.649 10 30 ACEERN CCOCCCN1CCNC[C@@H]1C#N 85804770 572816252 /nfs/dbraw/zinc/81/62/52/572816252.db2.gz BGLGLJKCAJWYSM-JTQLQIEISA-N 0 0 197.282 0.210 10 30 ACEERN C=CC[C@@H]1OC(=O)N[C@H]1[C@H](C)O 306800873 572816298 /nfs/dbraw/zinc/81/62/98/572816298.db2.gz PRQAIRJFHXGTEJ-ACZMJKKPSA-N 0 0 171.196 0.420 10 30 ACEERN CCC[C@H](C#N)OC(=O)[C@@H](C)O 307946809 572816317 /nfs/dbraw/zinc/81/63/17/572816317.db2.gz KESWYOUDCKEYLA-RNFRBKRXSA-N 0 0 171.196 0.603 10 30 ACEERN C#C[C@]1(O)C[C@@H](C)O[C@H]1C 306837769 572816439 /nfs/dbraw/zinc/81/64/39/572816439.db2.gz VZYDMQWSYLVNKL-CSMHCCOUSA-N 0 0 140.182 0.548 10 30 ACEERN CC#C[C@H](O)[C@@H](C)COC 306847864 572816460 /nfs/dbraw/zinc/81/64/60/572816460.db2.gz KPDJHJWZEVVCJB-YUMQZZPRSA-N 0 0 142.198 0.653 10 30 ACEERN COCCOC[C@H](O)[C@@H](C)C#N 308134646 572816643 /nfs/dbraw/zinc/81/66/43/572816643.db2.gz ZJSHUPYYXAWSRF-YUMQZZPRSA-N 0 0 173.212 0.170 10 30 ACEERN CC[C@H](C)C(=O)OCC(N)=NO 307946057 572817019 /nfs/dbraw/zinc/81/70/19/572817019.db2.gz JEBILEZJAALCJD-YFKPBYRVSA-N 0 0 174.200 0.322 10 30 ACEERN CCCCCN1CCNC[C@H]1C#N 85805359 572816762 /nfs/dbraw/zinc/81/67/62/572816762.db2.gz DMBUTMONZDDKIK-SNVBAGLBSA-N 0 0 181.283 0.974 10 30 ACEERN CCC[C@@H](C#N)OC(=O)[C@@H](C)O 307946810 572816956 /nfs/dbraw/zinc/81/69/56/572816956.db2.gz KESWYOUDCKEYLA-RQJHMYQMSA-N 0 0 171.196 0.603 10 30 ACEERN C[Si](C)(C)C#C[C@@H]1[C@H](CO)[C@@H]1CO 306841495 572816986 /nfs/dbraw/zinc/81/69/86/572816986.db2.gz BNQXCADYIXSGFL-ILWJIGKKSA-N 0 0 198.338 0.714 10 30 ACEERN C=C[C@H](O)[C@H]1O[C@H]1CC 306875288 572817258 /nfs/dbraw/zinc/81/72/58/572817258.db2.gz GVTAXCQRABNDGK-LYFYHCNISA-N 0 0 128.171 0.711 10 30 ACEERN C=C[C@H](O)[C@@H]1C=CS(=O)(=O)C1 306881198 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IKQCRDCHAJNJPM-UHFFFAOYSA-N 0 0 140.171 0.526 10 30 ACEERN C#CCCNC(=O)N[C@H](C#C)CC 308241331 573059516 /nfs/dbraw/zinc/05/95/16/573059516.db2.gz SXAUKUHVFRGJMY-SECBINFHSA-N 0 0 178.235 0.721 10 30 ACEERN C#C[C@@H](CCC)OCCO 238263186 573059547 /nfs/dbraw/zinc/05/95/47/573059547.db2.gz QDJDKBVHPSUHTM-QMMMGPOBSA-N 0 0 142.198 0.797 10 30 ACEERN C=CC[C@](N)(C#N)CF 104601600 573059550 /nfs/dbraw/zinc/05/95/50/573059550.db2.gz OVYSTIXDGHQYBD-ZCFIWIBFSA-N 0 0 128.150 0.753 10 30 ACEERN CC(C)(C)[NH2+][C@H](CS)C(=O)[O-] 114090696 573059562 /nfs/dbraw/zinc/05/95/62/573059562.db2.gz BRERHJJSDHDERR-RXMQYKEDSA-N 0 0 177.269 0.758 10 30 ACEERN C=C[C@H](O)[C@](C)(O)[C@H](C)OC(C)=O 308241310 573059566 /nfs/dbraw/zinc/05/95/66/573059566.db2.gz YMNIEWFAARFKNH-CNUIFLNQSA-N 0 0 188.223 0.236 10 30 ACEERN COCCOC[C@]1(C#N)CCCOC1 308488194 573059574 /nfs/dbraw/zinc/05/95/74/573059574.db2.gz PGYUFGPRCYCZCX-JTQLQIEISA-N 0 0 199.250 0.970 10 30 ACEERN C=C[C@H](O)[C@@](C)(O)[C@@H](C)OC(C)=O 308241325 573059607 /nfs/dbraw/zinc/05/96/07/573059607.db2.gz YMNIEWFAARFKNH-YEPSODPASA-N 0 0 188.223 0.236 10 30 ACEERN CNC=CC(=O)C(C)C 104601151 573059651 /nfs/dbraw/zinc/05/96/51/573059651.db2.gz SIOXOYJMTAXAHR-PLNGDYQASA-N 0 0 127.187 0.945 10 30 ACEERN C=C[C@H](O)[C@](C)(O)[C@@H](C)OC(C)=O 308241047 573059656 /nfs/dbraw/zinc/05/96/56/573059656.db2.gz YMNIEWFAARFKNH-BWVDBABLSA-N 0 0 188.223 0.236 10 30 ACEERN CC[C@@H]1C(=O)NCCN1[C@@H](C)CC#N 82476669 573059669 /nfs/dbraw/zinc/05/96/69/573059669.db2.gz HMSIFYBZVRKZHO-DTWKUNHWSA-N 0 0 195.266 0.499 10 30 ACEERN C[C@H](C#N)CN1CCNC(=O)C1(C)C 82475388 573059674 /nfs/dbraw/zinc/05/96/74/573059674.db2.gz FRKBIANBSUFYNB-MRVPVSSYSA-N 0 0 195.266 0.356 10 30 ACEERN C#CCCNC(=O)N[C@@H](C#C)CC 308241333 573059724 /nfs/dbraw/zinc/05/97/24/573059724.db2.gz SXAUKUHVFRGJMY-VIFPVBQESA-N 0 0 178.235 0.721 10 30 ACEERN CC(C)(C)[C@@](C)(C#N)NN 104600774 573059798 /nfs/dbraw/zinc/05/97/98/573059798.db2.gz XXSQVZLLJMURQC-SSDOTTSWSA-N 0 0 141.218 0.778 10 30 ACEERN CC1(C)NCCN(CCCC#N)C1=O 82476369 573060006 /nfs/dbraw/zinc/06/00/06/573060006.db2.gz NOTKQFKXOWDLAC-UHFFFAOYSA-N 0 0 195.266 0.501 10 30 ACEERN CC(C)(C)[C@](C)(C#N)NN 104600778 573060020 /nfs/dbraw/zinc/06/00/20/573060020.db2.gz XXSQVZLLJMURQC-ZETCQYMHSA-N 0 0 141.218 0.778 10 30 ACEERN C[C@@H](C#N)CN1CCNC(=O)C1(C)C 82475389 573060076 /nfs/dbraw/zinc/06/00/76/573060076.db2.gz FRKBIANBSUFYNB-QMMMGPOBSA-N 0 0 195.266 0.356 10 30 ACEERN C[C@@H]1NCCN(CCCC#N)C1=O 82476257 573060264 /nfs/dbraw/zinc/06/02/64/573060264.db2.gz KIWYFMYCTNYCTC-QMMMGPOBSA-N 0 0 181.239 0.110 10 30 ACEERN CC[C@@H](C#N)N1CCNC(=O)[C@@H]1CC 82476658 573060311 /nfs/dbraw/zinc/06/03/11/573060311.db2.gz XOUBELPYJSXRQV-IUCAKERBSA-N 0 0 195.266 0.499 10 30 ACEERN C[C@H](CC#N)N1CCNC(=O)C1(C)C 82475391 573060614 /nfs/dbraw/zinc/06/06/14/573060614.db2.gz QPIPTMZCOHTVBT-MRVPVSSYSA-N 0 0 195.266 0.499 10 30 ACEERN CC[C@@H](C#N)N1CCNC(=O)[C@@H]1C 82475392 573060625 /nfs/dbraw/zinc/06/06/25/573060625.db2.gz JJKWUIMODOGXCA-YUMQZZPRSA-N 0 0 181.239 0.109 10 30 ACEERN COC[C@H](C)Oc1ncncc1C#N 308487947 573060630 /nfs/dbraw/zinc/06/06/30/573060630.db2.gz NTEJNPXYZYNHAX-ZETCQYMHSA-N 0 0 193.206 0.762 10 30 ACEERN COC(=O)[C@H](C)[C@H](O)CC[C@H]1CO1 308243147 573060794 /nfs/dbraw/zinc/06/07/94/573060794.db2.gz ZYVKSHMOKCUHLA-GJMOJQLCSA-N 0 0 188.223 0.335 10 30 ACEERN C=CN=CN1CCNC1=O 104602373 573060913 /nfs/dbraw/zinc/06/09/13/573060913.db2.gz OGHCVIBZBAXQEV-FNORWQNLSA-N 0 0 139.158 0.183 10 30 ACEERN CCNC(=O)CN(C)C(C)(C)C#N 308488298 573060923 /nfs/dbraw/zinc/06/09/23/573060923.db2.gz QAUFCQGZLUSMAQ-UHFFFAOYSA-N 0 0 183.255 0.356 10 30 ACEERN C#CCON[C@@H](C)C(=O)NC(C)C 308488040 573060947 /nfs/dbraw/zinc/06/09/47/573060947.db2.gz PXCASIZFUDAWDD-QMMMGPOBSA-N 0 0 184.239 0.054 10 30 ACEERN C=C(C(C)=O)[C@H](O)[C@@H](C)OCOC 308241870 573060998 /nfs/dbraw/zinc/06/09/98/573060998.db2.gz YZVURFWBFZUFGT-BDAKNGLRSA-N 0 0 188.223 0.502 10 30 ACEERN CC[C@H](C)[C@H](NCC#N)C(=O)N(C)C 308487778 573061059 /nfs/dbraw/zinc/06/10/59/573061059.db2.gz AQCUMONBGGTABF-IUCAKERBSA-N 0 0 197.282 0.602 10 30 ACEERN CC[C@@H]1C(=O)NCCN1[C@@H](C)C#N 82476659 573061077 /nfs/dbraw/zinc/06/10/77/573061077.db2.gz ZMELZNRAIJCCMK-JGVFFNPUSA-N 0 0 181.239 0.109 10 30 ACEERN C#CCON[C@H](C)C(=O)NC(C)C 308488039 573061180 /nfs/dbraw/zinc/06/11/80/573061180.db2.gz PXCASIZFUDAWDD-MRVPVSSYSA-N 0 0 184.239 0.054 10 30 ACEERN C#CCONCc1ccc(O)cn1 308488294 573061205 /nfs/dbraw/zinc/06/12/05/573061205.db2.gz QAMIJTPGTGLLDU-UHFFFAOYSA-N 0 0 178.191 0.442 10 30 ACEERN CCn1nc(C#N)c2c1CNC2 258474752 573061226 /nfs/dbraw/zinc/06/12/26/573061226.db2.gz IQPGQIXAXXILTL-UHFFFAOYSA-N 0 0 162.196 0.378 10 30 ACEERN COC1=C(CO)C(=O)C(C)=C(C)C1=O 143905537 573061273 /nfs/dbraw/zinc/06/12/73/573061273.db2.gz BJWDVYHUIRJZGE-UHFFFAOYSA-N 0 0 196.202 0.367 10 30 ACEERN C[C@@H](CC#N)N1CCNC(=O)C1(C)C 82475390 573062059 /nfs/dbraw/zinc/06/20/59/573062059.db2.gz QPIPTMZCOHTVBT-QMMMGPOBSA-N 0 0 195.266 0.499 10 30 ACEERN CC[C@H](C#N)N1CCNC(=O)C1(C)C 82475383 573061715 /nfs/dbraw/zinc/06/17/15/573061715.db2.gz KNEYWCLSTQEBLW-MRVPVSSYSA-N 0 0 195.266 0.499 10 30 ACEERN C=C[C@]1(O)C[C@H](OCC)CC1=O 238262808 573061716 /nfs/dbraw/zinc/06/17/16/573061716.db2.gz KQFPSXLJNDOGJZ-APPZFPTMSA-N 0 0 170.208 0.672 10 30 ACEERN C[C@@H]1N=C(NC#N)O[C@H]1C 104606974 573061794 /nfs/dbraw/zinc/06/17/94/573061794.db2.gz FRJUVBUSUCIJDL-WHFBIAKZSA-N 0 0 139.158 0.220 10 30 ACEERN CC[C@@H](CC#N)N1CCNC(=O)[C@@H]1C 82475398 573061946 /nfs/dbraw/zinc/06/19/46/573061946.db2.gz KWUZKLSVNAWIFC-IUCAKERBSA-N 0 0 195.266 0.499 10 30 ACEERN CC[C@H](C#N)NC(=O)CC[C@@H](C)O 308243413 573062022 /nfs/dbraw/zinc/06/20/22/573062022.db2.gz TVTRWCKQBYRRAW-HTQZYQBOSA-N 0 0 184.239 0.566 10 30 ACEERN CC(C)=CC[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CO 308243136 573062040 /nfs/dbraw/zinc/06/20/40/573062040.db2.gz ZXWLNEQLNZUFMV-QCLAVDOMSA-N 0 0 184.235 0.870 10 30 ACEERN CC(C)=CC[C@@H]1O[C@@H]1[C@@H]1O[C@H]1CO 308243134 573062387 /nfs/dbraw/zinc/06/23/87/573062387.db2.gz ZXWLNEQLNZUFMV-AATLWQCWSA-N 0 0 184.235 0.870 10 30 ACEERN CCn1c(OC)nc(N)c1C#N 259320731 573062407 /nfs/dbraw/zinc/06/24/07/573062407.db2.gz KAZQTTCCYAYAKJ-UHFFFAOYSA-N 0 0 166.184 0.365 10 30 ACEERN CCOc1ncc(CC#N)cn1 238264431 573062511 /nfs/dbraw/zinc/06/25/11/573062511.db2.gz AJSMHUCAAQXQFH-UHFFFAOYSA-N 0 0 163.180 0.941 10 30 ACEERN CC[C@@H](O)C#CC(C)(C)O 238264758 573062556 /nfs/dbraw/zinc/06/25/56/573062556.db2.gz QFEAOTURNOODCJ-SSDOTTSWSA-N 0 0 142.198 0.532 10 30 ACEERN C#Cc1cnc(OCC)nc1 238264253 573062588 /nfs/dbraw/zinc/06/25/88/573062588.db2.gz ZYAZIOHJYVKFGL-UHFFFAOYSA-N 0 0 148.165 0.857 10 30 ACEERN CC1(C)OCC[C@H](C=O)O1 114095569 573062623 /nfs/dbraw/zinc/06/26/23/573062623.db2.gz UBSXWCULCHRAMO-ZCFIWIBFSA-N 0 0 144.170 0.727 10 30 ACEERN C#CCCC(=O)N[C@H](C)CC(=O)OC 308492504 573062682 /nfs/dbraw/zinc/06/26/82/573062682.db2.gz RJDJPODGVUVZAL-MRVPVSSYSA-N 0 0 197.234 0.468 10 30 ACEERN C=C(C(C)=O)[C@@H](O)[C@@H](C)OCOC 308241880 573062802 /nfs/dbraw/zinc/06/28/02/573062802.db2.gz YZVURFWBFZUFGT-RKDXNWHRSA-N 0 0 188.223 0.502 10 30 ACEERN COC(=O)[C@H](C)[C@H](O)CC[C@@H]1CO1 308243145 573062757 /nfs/dbraw/zinc/06/27/57/573062757.db2.gz ZYVKSHMOKCUHLA-BWZBUEFSSA-N 0 0 188.223 0.335 10 30 ACEERN CC[C@@H](O)C#CCC(=O)N(C)C 238264802 573062797 /nfs/dbraw/zinc/06/27/97/573062797.db2.gz ZZQHLZOHBHFQOK-MRVPVSSYSA-N 0 0 169.224 0.239 10 30 ACEERN CC[C@H](C#N)NC(=O)CC[C@H](C)O 308243418 573062875 /nfs/dbraw/zinc/06/28/75/573062875.db2.gz TVTRWCKQBYRRAW-JGVFFNPUSA-N 0 0 184.239 0.566 10 30 ACEERN C=CCCON1C(=O)CN(C)C1=O 308250353 573062889 /nfs/dbraw/zinc/06/28/89/573062889.db2.gz AZXHHATVYXXQCG-UHFFFAOYSA-N 0 0 184.195 0.388 10 30 ACEERN CCO[C@@H]1CC[C@H](C=O)OC1 238264575 573063546 /nfs/dbraw/zinc/06/35/46/573063546.db2.gz ATBPRUJZASCQDS-HTQZYQBOSA-N 0 0 158.197 0.769 10 30 ACEERN CC(C)C[C@H](C#N)NC=O 104605978 573063521 /nfs/dbraw/zinc/06/35/21/573063521.db2.gz RUEUZQWLVPGTET-SSDOTTSWSA-N 0 0 140.186 0.671 10 30 ACEERN CC[C@@H](O)C#CCC=O 238264816 573066364 /nfs/dbraw/zinc/06/63/64/573066364.db2.gz KZUZZSBYMAJMHZ-SSDOTTSWSA-N 0 0 126.155 0.350 10 30 ACEERN COC(CCC#CCO)OC 141856901 573063760 /nfs/dbraw/zinc/06/37/60/573063760.db2.gz QJVCHHYICYEJCR-UHFFFAOYSA-N 0 0 158.197 0.381 10 30 ACEERN C#CCCC(=O)N[C@@H](C)CC(=O)OC 308492505 573063778 /nfs/dbraw/zinc/06/37/78/573063778.db2.gz RJDJPODGVUVZAL-QMMMGPOBSA-N 0 0 197.234 0.468 10 30 ACEERN O=NN=C1NCCS1 104619372 573076461 /nfs/dbraw/zinc/07/64/61/573076461.db2.gz RVNIATIFYJVXMF-UHFFFAOYSA-N 0 0 131.160 0.360 10 30 ACEERN CC[C@@H](O)C#C[C@@H](C)OC 238264959 573063820 /nfs/dbraw/zinc/06/38/20/573063820.db2.gz BOUDVNIZOARIQC-HTQZYQBOSA-N 0 0 142.198 0.796 10 30 ACEERN C#Cc1cc(C)nc(N)c1 209749578 573065612 /nfs/dbraw/zinc/06/56/12/573065612.db2.gz VULQKYQLSONJDK-UHFFFAOYSA-N 0 0 132.166 0.954 10 30 ACEERN C=CCNC(=O)C[C@@H](C)O 104604248 573064164 /nfs/dbraw/zinc/06/41/64/573064164.db2.gz XVZKYQJSAIYRLF-ZCFIWIBFSA-N 0 0 143.186 0.060 10 30 ACEERN 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O=C[C@H]1CN(C2CC2)C(=O)O1 107117833 573350882 /nfs/dbraw/zinc/35/08/82/573350882.db2.gz ZHKFNFNDRBPIBT-ZCFIWIBFSA-N 0 0 155.153 0.169 10 30 ACEERN COC1=C(C(C)=O)C(=O)SC1 238365821 573350893 /nfs/dbraw/zinc/35/08/93/573350893.db2.gz KDNIULQLFOZZGD-UHFFFAOYSA-N 0 0 172.205 0.749 10 30 ACEERN COC[C@@H](O)C[C@]1(C#N)CCCCN1 308558947 573350897 /nfs/dbraw/zinc/35/08/97/573350897.db2.gz WDDZBZZPWNHJKZ-UWVGGRQHSA-N 0 0 198.266 0.420 10 30 ACEERN CC[N@@H+]1CC[C@H](CC#CC(=O)[O-])C1 258009339 573351055 /nfs/dbraw/zinc/35/10/55/573351055.db2.gz AWCZTVZAOBGNRP-VIFPVBQESA-N 0 0 181.235 0.806 10 30 ACEERN C#CC[C@@H](CC)NC(=O)NCCO 308362131 573351136 /nfs/dbraw/zinc/35/11/36/573351136.db2.gz MMIWBXHBQAALHY-MRVPVSSYSA-N 0 0 184.239 0.080 10 30 ACEERN C=C[C@@H](O)CC#C[C@H](C)OC 238365814 573351386 /nfs/dbraw/zinc/35/13/86/573351386.db2.gz OWVFNMGKZHNEAZ-DTWKUNHWSA-N 0 0 154.209 0.962 10 30 ACEERN C#C[C@](C)(O)C[C@@H]1CCCO1 642831539 573351253 /nfs/dbraw/zinc/35/12/53/573351253.db2.gz ZJZQQPMMZVLCNJ-IUCAKERBSA-N 0 0 154.209 0.940 10 30 ACEERN C#Cc1cc(N)cnc1N(C)C 209787073 573351369 /nfs/dbraw/zinc/35/13/69/573351369.db2.gz SLHBULGJEARERC-UHFFFAOYSA-N 0 0 161.208 0.711 10 30 ACEERN N#CCOC(=O)CNCC(F)(F)F 308356618 573351414 /nfs/dbraw/zinc/35/14/14/573351414.db2.gz BKULYSNBRYECTR-UHFFFAOYSA-N 0 0 196.128 0.205 10 30 ACEERN C[C@@H](C=O)CCO 117537086 573351417 /nfs/dbraw/zinc/35/14/17/573351417.db2.gz PLBZJQQQFIOXRU-RXMQYKEDSA-N 0 0 102.133 0.204 10 30 ACEERN C=C[C@@H](C)N1C[C@@H](CO)OC[C@@H]1C 221210606 573351443 /nfs/dbraw/zinc/35/14/43/573351443.db2.gz CTEVHDTZMATXLJ-UTLUCORTSA-N 0 0 185.267 0.643 10 30 ACEERN N#CCNC[C@@H]1CCCC[C@@H]1O 82994451 573351490 /nfs/dbraw/zinc/35/14/90/573351490.db2.gz JIBIQEVYQAQEMG-IUCAKERBSA-N 0 0 168.240 0.651 10 30 ACEERN CCN(C[C@@H](C)O)[C@H](C#N)COC 308362033 573351534 /nfs/dbraw/zinc/35/15/34/573351534.db2.gz MKJKONOGLNEDIT-RKDXNWHRSA-N 0 0 186.255 0.228 10 30 ACEERN COC[C@H](O)C[C@@]1(C#N)CCCCN1 308558946 573351629 /nfs/dbraw/zinc/35/16/29/573351629.db2.gz WDDZBZZPWNHJKZ-NXEZZACHSA-N 0 0 198.266 0.420 10 30 ACEERN C#CCONC1CCN(C(C)=O)CC1 308559058 573352310 /nfs/dbraw/zinc/35/23/10/573352310.db2.gz DAJAGLPLKWUDCJ-UHFFFAOYSA-N 0 0 196.250 0.152 10 30 ACEERN CO[C@H]1C[C@H](O)C(=O)C(C)C1=O 238367784 573352378 /nfs/dbraw/zinc/35/23/78/573352378.db2.gz NQTOFMAYEYRDOR-WDSKDSINSA-N 0 0 172.180 0.167 10 30 ACEERN C[C@H](O)CCN[C@H](C)C#N 82996062 573352445 /nfs/dbraw/zinc/35/24/45/573352445.db2.gz YGOFYZULITWMNG-RQJHMYQMSA-N 0 0 142.202 0.259 10 30 ACEERN COC1CCC(=O)C1=O 238368293 573352449 /nfs/dbraw/zinc/35/24/49/573352449.db2.gz ABAAFOHUIQBSPJ-UHFFFAOYSA-N 0 0 128.127 0.765 10 30 ACEERN CCN(CC(=O)N(C)CCC#N)OC 308559455 573352460 /nfs/dbraw/zinc/35/24/60/573352460.db2.gz DHCHYGNVUQMWIL-UHFFFAOYSA-N 0 0 199.254 0.242 10 30 ACEERN COc1ccn2c(N)cnc2c1C#N 238368337 573352461 /nfs/dbraw/zinc/35/24/61/573352461.db2.gz PXEJQCUYXDYHNB-UHFFFAOYSA-N 0 0 188.190 0.797 10 30 ACEERN C#CCONCc1cccc(OC)n1 308558521 573352560 /nfs/dbraw/zinc/35/25/60/573352560.db2.gz CSGCAQOKPDQXDU-UHFFFAOYSA-N 0 0 192.218 0.745 10 30 ACEERN C[C@H](OC(=O)[C@@H](C)O)C(C)(C)C#N 308362350 573352620 /nfs/dbraw/zinc/35/26/20/573352620.db2.gz FFYCJPDJXRFFED-RQJHMYQMSA-N 0 0 185.223 0.849 10 30 ACEERN CO[C@H]1C[C@H](CC=O)CO1 238366813 573352686 /nfs/dbraw/zinc/35/26/86/573352686.db2.gz RZMCFIFGQVUVRP-NKWVEPMBSA-N 0 0 144.170 0.584 10 30 ACEERN C=C([C@@H](C)CO)C(C)(C)O 238368090 573353186 /nfs/dbraw/zinc/35/31/86/573353186.db2.gz WQSQJLYZRRUSHG-LURJTMIESA-N 0 0 144.214 0.942 10 30 ACEERN COC1=C(C)[C@H](O)CC1=O 238367512 573352745 /nfs/dbraw/zinc/35/27/45/573352745.db2.gz ZJCGFOXBWHOIPC-RXMQYKEDSA-N 0 0 142.154 0.241 10 30 ACEERN COC(=O)[C@H](CC(C)C)NC(=O)C#N 308361310 573352836 /nfs/dbraw/zinc/35/28/36/573352836.db2.gz BPTLBTOSNBQHLX-ZETCQYMHSA-N 0 0 198.222 0.214 10 30 ACEERN O=CCN1CCCOC1=O 107116009 573352915 /nfs/dbraw/zinc/35/29/15/573352915.db2.gz OHOCEHNKJGPDIO-UHFFFAOYSA-N 0 0 143.142 0.028 10 30 ACEERN COC1=C(C)O[C@@](C)(OC)C1=O 238367363 573352947 /nfs/dbraw/zinc/35/29/47/573352947.db2.gz NNJQILPCBUFQQJ-MRVPVSSYSA-N 0 0 172.180 0.826 10 30 ACEERN CC[C@H](C)[C@@H](NC(=O)C#N)C(=O)OC 308361451 573353203 /nfs/dbraw/zinc/35/32/03/573353203.db2.gz BVPGFECXZVKUAM-POYBYMJQSA-N 0 0 198.222 0.214 10 30 ACEERN COC1=C(NC(C)=O)C(=O)CC1 238368215 573353766 /nfs/dbraw/zinc/35/37/66/573353766.db2.gz MBUGFTPDVCRHBV-UHFFFAOYSA-N 0 0 169.180 0.343 10 30 ACEERN C[C@H](O)C(=O)O[C@H](C)C(C)(C)C#N 308362345 573355118 /nfs/dbraw/zinc/35/51/18/573355118.db2.gz FFYCJPDJXRFFED-NKWVEPMBSA-N 0 0 185.223 0.849 10 30 ACEERN COC1=C(C)C[C@H](O)C1=O 238367253 573354231 /nfs/dbraw/zinc/35/42/31/573354231.db2.gz NVIAWXVIIZHCBG-YFKPBYRVSA-N 0 0 142.154 0.241 10 30 ACEERN COC1=C(C)C[C@@H](O)C1=O 238367165 573354340 /nfs/dbraw/zinc/35/43/40/573354340.db2.gz NVIAWXVIIZHCBG-RXMQYKEDSA-N 0 0 142.154 0.241 10 30 ACEERN C[C@H](O)[C@H](C)O[C@@]1(C#N)CCO[C@@H]1C 235571076 573354370 /nfs/dbraw/zinc/35/43/70/573354370.db2.gz 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573355147 /nfs/dbraw/zinc/35/51/47/573355147.db2.gz BVPGFECXZVKUAM-SVRRBLITSA-N 0 0 198.222 0.214 10 30 ACEERN C#CC[C@@H]([NH2+]C1CCCC1)C(=O)[O-] 129705894 573355198 /nfs/dbraw/zinc/35/51/98/573355198.db2.gz XWAGUENXLVZWMO-SECBINFHSA-N 0 0 181.235 0.995 10 30 ACEERN CC[S@@](=O)Nc1nn(C)cc1C#N 307085910 573355455 /nfs/dbraw/zinc/35/54/55/573355455.db2.gz YBMBWDCQNSVPLL-CYBMUJFWSA-N 0 0 198.251 0.387 10 30 ACEERN Cc1c(C#N)n(C)[nH]c1=O 259426769 573355468 /nfs/dbraw/zinc/35/54/68/573355468.db2.gz LTAGHRUMACNDER-UHFFFAOYSA-N 0 0 137.142 0.306 10 30 ACEERN C[C@@H](CC#N)N[C@H](C)c1ncnn1C 308561612 573355506 /nfs/dbraw/zinc/35/55/06/573355506.db2.gz FOXBFXNWFDXJSG-JGVFFNPUSA-N 0 0 193.254 0.768 10 30 ACEERN C=CC#C[C@@H](C)CO 238367987 573355578 /nfs/dbraw/zinc/35/55/78/573355578.db2.gz PINACCXMZVYRGO-SSDOTTSWSA-N 0 0 110.156 0.804 10 30 ACEERN C=CC(=O)N(CC#N)CCC 393627269 573355706 /nfs/dbraw/zinc/35/57/06/573355706.db2.gz YGVKSJKAMWJHGG-UHFFFAOYSA-N 0 0 152.197 0.935 10 30 ACEERN Cc1c(CNN(C)C)cc(C#N)n1C 135558782 573355835 /nfs/dbraw/zinc/35/58/35/573355835.db2.gz SIODAIZDHYTULD-UHFFFAOYSA-N 0 0 192.266 0.771 10 30 ACEERN C[C@H](N[C@H](C)CC#N)c1ncnn1C 308561613 573355870 /nfs/dbraw/zinc/35/58/70/573355870.db2.gz FOXBFXNWFDXJSG-SFYZADRCSA-N 0 0 193.254 0.768 10 30 ACEERN C#CC(=O)N[C@@H](CO)CC(F)(F)F 308357488 573356100 /nfs/dbraw/zinc/35/61/00/573356100.db2.gz BIMWQTOTDVUZML-RXMQYKEDSA-N 0 0 195.140 0.049 10 30 ACEERN C#CC[C@H](CC)NC(=O)NCCO 308362134 573356004 /nfs/dbraw/zinc/35/60/04/573356004.db2.gz MMIWBXHBQAALHY-QMMMGPOBSA-N 0 0 184.239 0.080 10 30 ACEERN C[C@@H](O)C(=O)O[C@H](C)C(C)(C)C#N 308362347 573356016 /nfs/dbraw/zinc/35/60/16/573356016.db2.gz FFYCJPDJXRFFED-RNFRBKRXSA-N 0 0 185.223 0.849 10 30 ACEERN C#C/C=C(\NC(=O)OC)C(=O)OCC 308363030 573358044 /nfs/dbraw/zinc/35/80/44/573358044.db2.gz DHVJJIUQARTWQS-SREVYHEPSA-N 0 0 197.190 0.423 10 30 ACEERN N#C[C@@H](C(=O)[O-])C1CC[NH2+]CC1 107121544 573358137 /nfs/dbraw/zinc/35/81/37/573358137.db2.gz 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/nfs/dbraw/zinc/35/85/28/573358528.db2.gz NHGCYJGZZBMBFM-QMMMGPOBSA-N 0 0 185.223 0.630 10 30 ACEERN COC1=C([C@@H](C)O)C(=O)C(C)(C)O1 238368954 573358529 /nfs/dbraw/zinc/35/85/29/573358529.db2.gz OVNOMQYPKXYQSQ-RXMQYKEDSA-N 0 0 186.207 0.603 10 30 ACEERN COC(=O)[C@H]1[C@@H](C=O)C[C@H]2CC(=O)[C@H]21 238369165 573359775 /nfs/dbraw/zinc/35/97/75/573359775.db2.gz LUKCVFVHYFOSFC-FAYXRDSDSA-N 0 0 196.202 0.200 10 30 ACEERN Cc1c(CNO)cc(C#N)n1C 135558615 573359936 /nfs/dbraw/zinc/35/99/36/573359936.db2.gz AJOZICYRIXNWHF-UHFFFAOYSA-N 0 0 165.196 0.684 10 30 ACEERN C#CC[C@H](C)NC(=O)NC[C@H](C)O 308367403 573359942 /nfs/dbraw/zinc/35/99/42/573359942.db2.gz INDYWNUKDSDHIC-YUMQZZPRSA-N 0 0 184.239 0.078 10 30 ACEERN CN1C(=O)CCC[C@@H](C#N)C1=O 107120725 573360131 /nfs/dbraw/zinc/36/01/31/573360131.db2.gz DZFZLHLYOJCAMJ-LURJTMIESA-N 0 0 166.180 0.295 10 30 ACEERN CO[C@](C)(C#CBr)CO 238375477 573360136 /nfs/dbraw/zinc/36/01/36/573360136.db2.gz UGNZXMJDTMPBHB-ZCFIWIBFSA-N 0 0 193.040 0.740 10 30 ACEERN 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258103181 573742378 /nfs/dbraw/zinc/74/23/78/573742378.db2.gz SEGJZPLRJQVXMR-UHFFFAOYSA-N 0 0 196.206 0.705 10 30 ACEERN C[C@@]1(O)CCCC(C=O)=C1O 238499926 573742386 /nfs/dbraw/zinc/74/23/86/573742386.db2.gz LQGZLZDDMJSFMF-HQZHTGGTSA-N 0 0 156.181 0.932 10 30 ACEERN C=CCNc1scc(O)c1C(C)=O 238061304 573743185 /nfs/dbraw/zinc/74/31/85/573743185.db2.gz IXBQHHWJARLEQN-UHFFFAOYSA-N 0 0 197.259 0.879 10 30 ACEERN C#CC[N@@H+](CCCCOC)CC(=O)[O-] 131040388 573743255 /nfs/dbraw/zinc/74/32/55/573743255.db2.gz OHTOCPWQGUTYHM-UHFFFAOYSA-N 0 0 199.250 0.433 10 30 ACEERN C[C@@H](C#N)N(C)Cc1cc[nH]n1 306314945 573743371 /nfs/dbraw/zinc/74/33/71/573743371.db2.gz PHKXHRLRZSQUJV-ZETCQYMHSA-N 0 0 164.212 0.754 10 30 ACEERN CN1CC[C@H](c2noc(CC=O)n2)C1 258115134 573743399 /nfs/dbraw/zinc/74/33/99/573743399.db2.gz SWJMDFZPRYXSLJ-ZETCQYMHSA-N 0 0 195.222 0.230 10 30 ACEERN O=C[C@H](F)C[C@@H]1CCOC1 258419985 573743674 /nfs/dbraw/zinc/74/36/74/573743674.db2.gz BWAFQHGUSMPNCH-NKWVEPMBSA-N 0 0 146.161 0.950 10 30 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CSVIXOFRJDMXHZ-SECBINFHSA-N 0 0 179.219 0.897 10 30 ACEERN C=C(C)CC(=O)OCCO 238076298 573746594 /nfs/dbraw/zinc/74/65/94/573746594.db2.gz HHXMVLGUDMNPPY-UHFFFAOYSA-N 0 0 144.170 0.488 10 30 ACEERN C=CCNc1nc[nH]c(=O)c1C=O 238075813 573746616 /nfs/dbraw/zinc/74/66/16/573746616.db2.gz HFIWKUIQJHOASU-UHFFFAOYSA-N 0 0 179.179 0.180 10 30 ACEERN CN(CC=O)CCc1ccc[nH]1 258903643 573746633 /nfs/dbraw/zinc/74/66/33/573746633.db2.gz OJSSEENLCDDJJL-UHFFFAOYSA-N 0 0 166.224 0.688 10 30 ACEERN N#Cc1nc(N)nc2c1CSCC2 259563996 573746791 /nfs/dbraw/zinc/74/67/91/573746791.db2.gz FIUJSMOBBUYQFZ-UHFFFAOYSA-N 0 0 192.247 0.720 10 30 ACEERN C=CCNc1nc2n[nH]cc2c(=O)[nH]1 238076353 573746840 /nfs/dbraw/zinc/74/68/40/573746840.db2.gz FMRYJROKOXDWRF-UHFFFAOYSA-N 0 0 191.194 0.244 10 30 ACEERN C[C@@]1(O)NC(c2ccccc2)=CC1=O 238497307 573749835 /nfs/dbraw/zinc/74/98/35/573749835.db2.gz ALNYMXPZEQQKRS-NSHDSACASA-N 0 0 189.214 0.908 10 30 ACEERN C[C@]12CC(=O)C(=O)[C@H]1CC[C@@H]2O 238497814 573748500 /nfs/dbraw/zinc/74/85/00/573748500.db2.gz BWVPABLUNLUBSI-SHRPOTNHSA-N 0 0 168.192 0.788 10 30 ACEERN CC(=O)C1=CC[C@H](O)[C@H](O)C1 238065511 573748737 /nfs/dbraw/zinc/74/87/37/573748737.db2.gz PMHRFTAYNAQKKL-JGVFFNPUSA-N 0 0 156.181 0.017 10 30 ACEERN C=C[C@@H](CO)NC(=O)c1ocnc1C 717551214 573748513 /nfs/dbraw/zinc/74/85/13/573748513.db2.gz DTCUFRKRLMZBFZ-ZETCQYMHSA-N 0 0 196.206 0.260 10 30 ACEERN CC(=O)C1=CC[C@@H](O)O1 238065001 573748613 /nfs/dbraw/zinc/74/86/13/573748613.db2.gz FIKZBVFBVRQQAW-LURJTMIESA-N 0 0 128.127 0.198 10 30 ACEERN CN(CC(F)F)C[C@@H]1CO1 122454643 573748619 /nfs/dbraw/zinc/74/86/19/573748619.db2.gz ZZGSASVUDHZSPI-RXMQYKEDSA-N 0 0 151.156 0.582 10 30 ACEERN C=C(CC(C)(C)NC(C)=O)NC(C)=O 238063749 573748831 /nfs/dbraw/zinc/74/88/31/573748831.db2.gz FYDBQLUHVVGUOO-UHFFFAOYSA-N 0 0 198.266 0.941 10 30 ACEERN CC(=O)C1=C[C@@H](O)[C@](C)(O)CC1 238066071 573748922 /nfs/dbraw/zinc/74/89/22/573748922.db2.gz XDKUISUDMUIILV-RKDXNWHRSA-N 0 0 170.208 0.408 10 30 ACEERN CC=Cc1oc(=O)ccc1O 238063246 573749132 /nfs/dbraw/zinc/74/91/32/573749132.db2.gz PQBNPKGIYGAYBA-TYWZFMJISA-N 0 0 152.149 0.613 10 30 ACEERN C[C@@]1(O)NC=C(c2ccccc2)C1=O 238497362 573749258 /nfs/dbraw/zinc/74/92/58/573749258.db2.gz ALDUEHWYGNFMGH-NSHDSACASA-N 0 0 189.214 0.908 10 30 ACEERN CC(=O)C1=C[C@H](O)[C@](C)(O)CC1 238066776 573749289 /nfs/dbraw/zinc/74/92/89/573749289.db2.gz XDKUISUDMUIILV-DTWKUNHWSA-N 0 0 170.208 0.408 10 30 ACEERN C=CCOC(=O)NC(C)=O 238067035 573749329 /nfs/dbraw/zinc/74/93/29/573749329.db2.gz JKJRYBKWBOZJKX-UHFFFAOYSA-N 0 0 143.142 0.445 10 30 ACEERN C=CCNC(=O)N(C)CCOCC 393562086 573749338 /nfs/dbraw/zinc/74/93/38/573749338.db2.gz GNIAMXFHPMUWKZ-UHFFFAOYSA-N 0 0 186.255 0.850 10 30 ACEERN CC(=O)C1=CC[C@](C)(O)[C@H](O)C1 238065657 573749358 /nfs/dbraw/zinc/74/93/58/573749358.db2.gz DDAQAKOPPBMOCW-BDAKNGLRSA-N 0 0 170.208 0.408 10 30 ACEERN CC(=O)C1=C[C@H](O)[C@@](C)(O)CC1 238066749 573749381 /nfs/dbraw/zinc/74/93/81/573749381.db2.gz XDKUISUDMUIILV-IUCAKERBSA-N 0 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O=C([O-])C#CC[C@H]1CCCC[NH2+]1 258116565 573751837 /nfs/dbraw/zinc/75/18/37/573751837.db2.gz ICEOIXASQGVPDW-MRVPVSSYSA-N 0 0 167.208 0.607 10 30 ACEERN C=C1C(C(C)=O)=NNC1(C)C 238067272 573751868 /nfs/dbraw/zinc/75/18/68/573751868.db2.gz BSDNGWVOCOKPAX-UHFFFAOYSA-N 0 0 152.197 0.869 10 30 ACEERN CC(=O)C1=CC[C@@H](O)C1 238064959 573751928 /nfs/dbraw/zinc/75/19/28/573751928.db2.gz AHCGOESTTDWACP-SSDOTTSWSA-N 0 0 126.155 0.657 10 30 ACEERN O=C[C@@]1(F)CCCOC1 257865536 573752163 /nfs/dbraw/zinc/75/21/63/573752163.db2.gz WTGLHYHUBPZTCO-LURJTMIESA-N 0 0 132.134 0.704 10 30 ACEERN COC(Cl)(C=O)OC 143303598 573752293 /nfs/dbraw/zinc/75/22/93/573752293.db2.gz IHMTWHRSGVGRKZ-UHFFFAOYSA-N 0 0 138.550 0.371 10 30 ACEERN Nc1cnoc1CS 257873673 573752315 /nfs/dbraw/zinc/75/23/15/573752315.db2.gz FVYZZRLGMWFSAE-UHFFFAOYSA-N 0 0 130.172 0.687 10 30 ACEERN CC(C)CCNC(=O)NCC#N 217264497 573752453 /nfs/dbraw/zinc/75/24/53/573752453.db2.gz LLPYNWWWECWLGP-UHFFFAOYSA-N 0 0 169.228 0.855 10 30 ACEERN O=C[C@]1(O)CCc2ccc(O)cc2C1 257864627 573752467 /nfs/dbraw/zinc/75/24/67/573752467.db2.gz RUYUWWLBHKUUFH-NSHDSACASA-N 0 0 192.214 0.811 10 30 ACEERN C[C@]12C=CNC(=O)[C@@H]1C[C@@H]2C#N 238498611 573752515 /nfs/dbraw/zinc/75/25/15/573752515.db2.gz FCJPWANJGXBXKW-BKPPORCPSA-N 0 0 162.192 0.796 10 30 ACEERN CC(=O)NC(C)(C)C#C[C@@]1(C)CO1 238068850 573752597 /nfs/dbraw/zinc/75/25/97/573752597.db2.gz QQOYCGIBYPFJFG-JTQLQIEISA-N 0 0 181.235 0.693 10 30 ACEERN CN(C)NC=C1CCCC1=O 143319739 573752611 /nfs/dbraw/zinc/75/26/11/573752611.db2.gz HHBCWILPGFBQBI-QCCBYXMRSA-N 0 0 154.213 0.903 10 30 ACEERN C#CC#CC(C)(C)NC(C)=O 238068808 573752881 /nfs/dbraw/zinc/75/28/81/573752881.db2.gz AJHZUAKCUJORGE-UHFFFAOYSA-N 0 0 149.193 0.538 10 30 ACEERN C[C@]12C=CNC(=O)[C@H]1C[C@@H]2C#N 238498623 573752886 /nfs/dbraw/zinc/75/28/86/573752886.db2.gz FCJPWANJGXBXKW-ZXFLCMHBSA-N 0 0 162.192 0.796 10 30 ACEERN CC(=O)O[C@@H]1C[C@@H](C=O)CO1 238068512 573752898 /nfs/dbraw/zinc/75/28/98/573752898.db2.gz 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0 198.266 0.765 10 30 ACEERN C=CC[C@@H](CO)C(C)(C)O 238188763 573925904 /nfs/dbraw/zinc/92/59/04/573925904.db2.gz SGXNUBQBYBZRCE-ZETCQYMHSA-N 0 0 144.214 0.942 10 30 ACEERN C=CCNCC(=O)c1cnc(C)n1C 308464650 573925941 /nfs/dbraw/zinc/92/59/41/573925941.db2.gz HLBYYRCFSZVQHG-UHFFFAOYSA-N 0 0 193.250 0.687 10 30 ACEERN C=CCNC(=O)NCc1cnoc1C 585362810 573926036 /nfs/dbraw/zinc/92/60/36/573926036.db2.gz KXWBHHYZLUPEHI-UHFFFAOYSA-N 0 0 195.222 0.968 10 30 ACEERN CC1(C)CC(=O)C(CO)=C(N)C1 238188841 573926069 /nfs/dbraw/zinc/92/60/69/573926069.db2.gz FUUXPKLHKLACEL-UHFFFAOYSA-N 0 0 169.224 0.581 10 30 ACEERN N#C[C@H](N)c1nc2cccnc2o1 259583200 573926091 /nfs/dbraw/zinc/92/60/91/573926091.db2.gz FLYPWKXOWWWJAC-YFKPBYRVSA-N 0 0 174.163 0.746 10 30 ACEERN CN1CC[C@H](F)[C@H](C#N)C1 258522716 573926095 /nfs/dbraw/zinc/92/60/95/573926095.db2.gz MKJXRAGIRQTBCG-RQJHMYQMSA-N 0 0 142.177 0.800 10 30 ACEERN C[C@@H](C#N)CN(C)C[C@H]1CCC(=O)N1 308464600 573926106 /nfs/dbraw/zinc/92/61/06/573926106.db2.gz HJNIGPBUPISJTB-DTWKUNHWSA-N 0 0 195.266 0.356 10 30 ACEERN C#C[C@H]1OC(C)(C)O[C@@H]1CO 238188897 573926121 /nfs/dbraw/zinc/92/61/21/573926121.db2.gz WVBSRHKZWGFGDO-RNFRBKRXSA-N 0 0 156.181 0.132 10 30 ACEERN CC1(C)O[C@@H]2C=CO[C@H](C=O)[C@@H]2O1 238187221 573926131 /nfs/dbraw/zinc/92/61/31/573926131.db2.gz QZVGXWFFHMRSSR-BWZBUEFSSA-N 0 0 184.191 0.618 10 30 ACEERN CC1(C)CC(=O)C(C(N)=O)=C(N)C1 238188767 573926158 /nfs/dbraw/zinc/92/61/58/573926158.db2.gz MYMWGRAVBXRCES-UHFFFAOYSA-N 0 0 182.223 0.074 10 30 ACEERN C=C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O 238187785 573926214 /nfs/dbraw/zinc/92/62/14/573926214.db2.gz XEFMEKRTMIMAMD-XLPZGREQSA-N 0 0 186.207 0.252 10 30 ACEERN C=C[C@@H]1NC(=O)[C@@H]1C(C)(C)O 238187159 573926271 /nfs/dbraw/zinc/92/62/71/573926271.db2.gz OZEMNUQPFATJIM-NTSWFWBYSA-N 0 0 155.197 0.058 10 30 ACEERN C=C[C@@H](N)c1nnn(C(C)(C)C)n1 642824479 573926275 /nfs/dbraw/zinc/92/62/75/573926275.db2.gz ANSFPYQFFMPZMI-ZCFIWIBFSA-N 0 0 181.243 0.614 10 30 ACEERN CCOC[C@@H](C)NC(=O)CC#N 44727531 573927365 /nfs/dbraw/zinc/92/73/65/573927365.db2.gz MDYKTRFFVJNJJN-SSDOTTSWSA-N 0 0 170.212 0.441 10 30 ACEERN C=CCN(CC(=O)NC(C)C)C(C)=O 243062408 573927323 /nfs/dbraw/zinc/92/73/23/573927323.db2.gz IJDPPVLTARDZOJ-UHFFFAOYSA-N 0 0 198.266 0.546 10 30 ACEERN CC[C@@H](C#N)NC(=O)C[C@H](C)C#N 308465003 573927416 /nfs/dbraw/zinc/92/74/16/573927416.db2.gz IUBWHVYPJBJBTH-YUMQZZPRSA-N 0 0 179.223 0.955 10 30 ACEERN C=C[C@](O)(C(C)C)[C@@H](C)O 238198851 573927790 /nfs/dbraw/zinc/92/77/90/573927790.db2.gz KQFKJTNMCHFSFM-SFYZADRCSA-N 0 0 144.214 0.940 10 30 ACEERN CC[C@@H](C#N)NC(=O)C[C@@H](C)C#N 308465000 573928729 /nfs/dbraw/zinc/92/87/29/573928729.db2.gz IUBWHVYPJBJBTH-SFYZADRCSA-N 0 0 179.223 0.955 10 30 ACEERN CC(C)N(CCC#N)c1n[nH]c(N)n1 308464788 573927983 /nfs/dbraw/zinc/92/79/83/573927983.db2.gz FXECGNSAUXASHN-UHFFFAOYSA-N 0 0 194.242 0.515 10 30 ACEERN CC(=C[C@H](C)O)c1nccnc1C 642824588 573928082 /nfs/dbraw/zinc/92/80/82/573928082.db2.gz MLVNVEIEONGZJH-CZEYKFRCSA-N 0 0 178.235 0.656 10 30 ACEERN C[Si](C)(C)C#C/C(=C\CO)CO 211600544 573928145 /nfs/dbraw/zinc/92/81/45/573928145.db2.gz AXQQCMNLRXJPLQ-RUDMXATFSA-N 0 0 184.311 0.778 10 30 ACEERN C=CCN1C(=O)C[C@H](C(=O)OC)[C@H]1C 259240400 573928150 /nfs/dbraw/zinc/92/81/50/573928150.db2.gz DVNYSKNBXLDJSG-SFYZADRCSA-N 0 0 197.234 0.582 10 30 ACEERN CC(C)[C@H](C)OC[C@H](N)C#N 87469882 573928556 /nfs/dbraw/zinc/92/85/56/573928556.db2.gz WEQYZJOQKXPGDJ-JGVFFNPUSA-N 0 0 156.229 0.898 10 30 ACEERN CC(C)[C@H](C)OC/C(N)=N/O 87469428 573928868 /nfs/dbraw/zinc/92/88/68/573928868.db2.gz PWUYMALLTKFMMK-LURJTMIESA-N 0 0 160.217 0.794 10 30 ACEERN CC(C)[C@@]1(C#N)CC(=O)N1 238199498 573928948 /nfs/dbraw/zinc/92/89/48/573928948.db2.gz GNCULLQDBXSZEN-ZETCQYMHSA-N 0 0 138.170 0.425 10 30 ACEERN C[C@@H]1CC(=O)N([C@H](C)C#N)C1=O 103490592 573928950 /nfs/dbraw/zinc/92/89/50/573928950.db2.gz ZSQXQEGUDKWXOH-PHDIDXHHSA-N 0 0 166.180 0.293 10 30 ACEERN CN(C(=O)CS)C(C)(C)CO 123103984 573928997 /nfs/dbraw/zinc/92/89/97/573928997.db2.gz WLXGWGWDHYRUEE-UHFFFAOYSA-N 0 0 177.269 0.146 10 30 ACEERN C=CC[C@H](NN)C(C)(C)OC 127595309 573929078 /nfs/dbraw/zinc/92/90/78/573929078.db2.gz LEVLBQXDCYKZNV-ZETCQYMHSA-N 0 0 158.245 0.819 10 30 ACEERN C[C@@H]1CC(=O)N(C(C)(C)C#N)C1=O 103483592 573929081 /nfs/dbraw/zinc/92/90/81/573929081.db2.gz PVRCUQSZCIINIJ-ZCFIWIBFSA-N 0 0 180.207 0.684 10 30 ACEERN COc1cc2[nH]c(=O)[nH]c2cc1C#N 116401659 573929129 /nfs/dbraw/zinc/92/91/29/573929129.db2.gz NGPKTNWOOSYDFB-UHFFFAOYSA-N 0 0 189.174 0.736 10 30 ACEERN C=C[C@](O)(C(C)C)[C@H](C)O 238198872 573929310 /nfs/dbraw/zinc/92/93/10/573929310.db2.gz KQFKJTNMCHFSFM-YUMQZZPRSA-N 0 0 144.214 0.940 10 30 ACEERN COCC[C@H]1OC[C@@H](CC#N)O1 259014282 573929325 /nfs/dbraw/zinc/92/93/25/573929325.db2.gz ZZLGUCICMWADAB-SFYZADRCSA-N 0 0 171.196 0.678 10 30 ACEERN CC(C)[C@@H](C)OC[C@H](N)C#N 87469881 573929327 /nfs/dbraw/zinc/92/93/27/573929327.db2.gz WEQYZJOQKXPGDJ-HTQZYQBOSA-N 0 0 156.229 0.898 10 30 ACEERN C[C@H]1C[C@](C#N)(OCCO)CO1 401524946 573929340 /nfs/dbraw/zinc/92/93/40/573929340.db2.gz NWNRVSULRSMUQW-JGVFFNPUSA-N 0 0 171.196 0.066 10 30 ACEERN C=CC[C@H](Nc1[nH+]ccn1C)C(=O)[O-] 127591726 573929384 /nfs/dbraw/zinc/92/93/84/573929384.db2.gz VXOJGFBRMVOYSU-ZETCQYMHSA-N 0 0 195.222 0.861 10 30 ACEERN CC(C)[C@](O)(C(N)=O)[C@@H](C)C#N 238199286 573929914 /nfs/dbraw/zinc/92/99/14/573929914.db2.gz XBZFDVLEBBKWFK-POYBYMJQSA-N 0 0 170.212 0.018 10 30 ACEERN N#C[C@H](N)c1ccn2cnccc12 259585432 573929551 /nfs/dbraw/zinc/92/95/51/573929551.db2.gz FQMYRWUNHMWKRZ-QMMMGPOBSA-N 0 0 172.191 0.858 10 30 ACEERN O=C(CS)NC1CC=CC1 123103762 573929603 /nfs/dbraw/zinc/92/96/03/573929603.db2.gz NDQZURDOXLLICB-UHFFFAOYSA-N 0 0 157.238 0.751 10 30 ACEERN COCC[C@@H]1OC[C@H](CC#N)O1 259014280 573929630 /nfs/dbraw/zinc/92/96/30/573929630.db2.gz ZZLGUCICMWADAB-JGVFFNPUSA-N 0 0 171.196 0.678 10 30 ACEERN Cc1cc(C#N)[n+]([O-])c(C#N)c1 306810761 573929636 /nfs/dbraw/zinc/92/96/36/573929636.db2.gz VDCRCONICQYUCK-UHFFFAOYSA-N 0 0 159.148 0.372 10 30 ACEERN CCCC1=C(C(C)=O)[C@](C)(O)NC1=O 238199725 573929673 /nfs/dbraw/zinc/92/96/73/573929673.db2.gz NAKYNNLFIUUSKD-JTQLQIEISA-N 0 0 197.234 0.510 10 30 ACEERN CC1(C)O[C@H]2[C@@H](O)C=C[C@@]2(C=O)O1 238200392 573929679 /nfs/dbraw/zinc/92/96/79/573929679.db2.gz OHYQUAGRIPJBKB-ZKWXMUAHSA-N 0 0 184.191 0.006 10 30 ACEERN C[C@@H]1C[C@](C#N)(OCCO)CO1 401524945 573929683 /nfs/dbraw/zinc/92/96/83/573929683.db2.gz NWNRVSULRSMUQW-HTQZYQBOSA-N 0 0 171.196 0.066 10 30 ACEERN C#CC(C)(C)OC/C=C/CO 238199240 573929790 /nfs/dbraw/zinc/92/97/90/573929790.db2.gz HPWWCXFQYQBVKC-AATRIKPKSA-N 0 0 154.209 0.963 10 30 ACEERN O=CC1=C(O)C(=O)CCC1 110288425 573930923 /nfs/dbraw/zinc/93/09/23/573930923.db2.gz HDQKPWLVAZEOFV-PLNGDYQASA-N 0 0 140.138 0.750 10 30 ACEERN CCCNC(=O)CCCC(=O)NO 308470915 573930924 /nfs/dbraw/zinc/93/09/24/573930924.db2.gz KLMOOBSCAOSDGU-UHFFFAOYSA-N 0 0 188.227 0.188 10 30 ACEERN Cc1nccnc1C1=NOC(=O)C1 235814271 573931172 /nfs/dbraw/zinc/93/11/72/573931172.db2.gz NSKJURHWBTYCTM-UHFFFAOYSA-N 0 0 177.163 0.436 10 30 ACEERN C#CCONC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C 716437748 573930701 /nfs/dbraw/zinc/93/07/01/573930701.db2.gz HJVFNUCPRYBQRU-ZYUZMQFOSA-N 0 0 193.246 0.960 10 30 ACEERN N#Cc1c(OCC(N)=O)csc1N 306819568 573930737 /nfs/dbraw/zinc/93/07/37/573930737.db2.gz CTQQSWYHBZPXFC-UHFFFAOYSA-N 0 0 197.219 0.066 10 30 ACEERN CC1(C)O[C@@H]2C(=O)C[C@H](C=O)[C@@H]2O1 238199304 573930760 /nfs/dbraw/zinc/93/07/60/573930760.db2.gz BIFNUQUODXJQJG-MHSYXAOVSA-N 0 0 184.191 0.294 10 30 ACEERN COC[C@@H](C=O)C1CC1 87500677 573930767 /nfs/dbraw/zinc/93/07/67/573930767.db2.gz OLXNRCPFRVUQIO-SSDOTTSWSA-N 0 0 128.171 0.858 10 30 ACEERN CC1=C(C)C[C@](C#N)(C(N)=O)OC1 238199052 573930820 /nfs/dbraw/zinc/93/08/20/573930820.db2.gz VYBNAKIXPCZZMO-VIFPVBQESA-N 0 0 180.207 0.491 10 30 ACEERN C[C@H]1CN(C(=O)[C@@H](C)C#N)C[C@H](C)O1 44808898 573930830 /nfs/dbraw/zinc/93/08/30/573930830.db2.gz PFJQCHZJAHOJAE-CIUDSAMLSA-N 0 0 196.250 0.782 10 30 ACEERN CC1=C(N)C(=O)[C@@](C#N)(C(C)C)C1=O 238199479 573930875 /nfs/dbraw/zinc/93/08/75/573930875.db2.gz DQQBPRRGFZRSET-JTQLQIEISA-N 0 0 192.218 0.537 10 30 ACEERN N#Cc1cc(O)cc(C[NH3+])c1C(=O)[O-] 306192674 573930982 /nfs/dbraw/zinc/93/09/82/573930982.db2.gz CTDVHRRCJRFJSN-UHFFFAOYSA-N 0 0 192.174 0.421 10 30 ACEERN COC[C@@](C#N)(OC)C1CC1 87501304 573931790 /nfs/dbraw/zinc/93/17/90/573931790.db2.gz KJSWUEGFXPENBN-MRVPVSSYSA-N 0 0 155.197 0.952 10 30 ACEERN CON=CC(=O)N1CCC12CCC2 308470905 573931024 /nfs/dbraw/zinc/93/10/24/573931024.db2.gz KKZSYMLGHXURFD-UHFFFAOYSA-N 0 0 182.223 0.774 10 30 ACEERN CCN[C@@H](C#N)CN(C)C1CCC1 127739622 573931056 /nfs/dbraw/zinc/93/10/56/573931056.db2.gz NIYCYLYOEIXEFU-VIFPVBQESA-N 0 0 181.283 0.972 10 30 ACEERN CC[C@H](C#N)C(=O)NCc1cn[nH]c1 44826170 573931130 /nfs/dbraw/zinc/93/11/30/573931130.db2.gz XKWOFEFPPWLDQB-MRVPVSSYSA-N 0 0 192.222 0.576 10 30 ACEERN CCN1CC[C@H](C#N)CC1=O 259015874 573931184 /nfs/dbraw/zinc/93/11/84/573931184.db2.gz 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/nfs/dbraw/zinc/47/63/26/582476326.db2.gz CDOMJOJAPDCRMQ-UHFFFAOYSA-N 0 0 194.238 0.510 10 30 ACEERN C=CC(C)(C)NC(=O)[C@H]1C[C@@H](O)C1 891266835 582476413 /nfs/dbraw/zinc/47/64/13/582476413.db2.gz IBDLFHMXGPDGQE-OCAPTIKFSA-N 0 0 183.251 0.838 10 30 ACEERN C=CC(C)(C)NC(=O)[C@@H](C)CC(N)=O 891268034 582476442 /nfs/dbraw/zinc/47/64/42/582476442.db2.gz IIYNBWFIURHNHO-ZETCQYMHSA-N 0 0 198.266 0.579 10 30 ACEERN C=C[C@H](C)ONC(=O)C[C@@H](O)CC 846554178 582476917 /nfs/dbraw/zinc/47/69/17/582476917.db2.gz IEHFMYJQPWUZGP-YUMQZZPRSA-N 0 0 187.239 0.770 10 30 ACEERN C=C[C@@H](C)ONC(=O)C[C@@H](O)CC 846554177 582477196 /nfs/dbraw/zinc/47/71/96/582477196.db2.gz IEHFMYJQPWUZGP-SFYZADRCSA-N 0 0 187.239 0.770 10 30 ACEERN C=C[C@H](C)ONC(=O)C[C@H](O)CC 846554175 582477212 /nfs/dbraw/zinc/47/72/12/582477212.db2.gz IEHFMYJQPWUZGP-JGVFFNPUSA-N 0 0 187.239 0.770 10 30 ACEERN C=C[C@@H](C)ONC(=O)C[C@H](O)CC 846554174 582477225 /nfs/dbraw/zinc/47/72/25/582477225.db2.gz IEHFMYJQPWUZGP-HTQZYQBOSA-N 0 0 187.239 0.770 10 30 ACEERN C=CC(C)(C)NC(=O)NCCOC 891405479 582478103 /nfs/dbraw/zinc/47/81/03/582478103.db2.gz DHGLELSBGBTGGT-UHFFFAOYSA-N 0 0 186.255 0.897 10 30 ACEERN C=CCNC(=O)N(C)[C@H]1CC[C@H]1OC 891438522 582478326 /nfs/dbraw/zinc/47/83/26/582478326.db2.gz NUDODSPZFCZGTB-DTWKUNHWSA-N 0 0 198.266 0.991 10 30 ACEERN C=CCNC(=O)N(C)[C@@H]1CC[C@H]1OC 891438524 582478330 /nfs/dbraw/zinc/47/83/30/582478330.db2.gz NUDODSPZFCZGTB-RKDXNWHRSA-N 0 0 198.266 0.991 10 30 ACEERN C=CCNC(=O)N(C)[C@H]1CC[C@@H]1OC 891438523 582478333 /nfs/dbraw/zinc/47/83/33/582478333.db2.gz NUDODSPZFCZGTB-IUCAKERBSA-N 0 0 198.266 0.991 10 30 ACEERN C=CCNC(=O)N(C)[C@@H]1CC[C@@H]1OC 891438521 582478347 /nfs/dbraw/zinc/47/83/47/582478347.db2.gz NUDODSPZFCZGTB-BDAKNGLRSA-N 0 0 198.266 0.991 10 30 ACEERN C=CCNC(=O)NC1CC(CCO)C1 891437854 582478367 /nfs/dbraw/zinc/47/83/67/582478367.db2.gz CWVHFJCXBOKUKW-UHFFFAOYSA-N 0 0 198.266 0.633 10 30 ACEERN C=CCOC(=O)[C@H]1CCCN1C(C)=O 221892762 582479798 /nfs/dbraw/zinc/47/97/98/582479798.db2.gz WXYUBKNTYZAMQE-SECBINFHSA-N 0 0 197.234 0.727 10 30 ACEERN O=C(NO)[C@]12C[C@H]1COC21CCC1 892164873 582480853 /nfs/dbraw/zinc/48/08/53/582480853.db2.gz LACPYSCLMYYBCV-RCOVLWMOSA-N 0 0 183.207 0.451 10 30 ACEERN C=C[C@@H](C)OC(=O)[C@@H]1CCN(C)C1=O 781578546 582484116 /nfs/dbraw/zinc/48/41/16/582484116.db2.gz PIBJNLGWFSDTLP-HTQZYQBOSA-N 0 0 197.234 0.582 10 30 ACEERN CCC(=NNCC(N)=O)[C@H]1CC1(C)C 841631536 582483834 /nfs/dbraw/zinc/48/38/34/582483834.db2.gz HMUKTEYHLRBCEM-SSDOTTSWSA-N 0 0 197.282 0.873 10 30 ACEERN CCC(=NNCC(N)=O)[C@@H]1CC1(C)C 841631539 582483910 /nfs/dbraw/zinc/48/39/10/582483910.db2.gz HMUKTEYHLRBCEM-ZETCQYMHSA-N 0 0 197.282 0.873 10 30 ACEERN C=C[C@H](C)OC(=O)[C@@H]1CCN(C)C1=O 781578547 582483999 /nfs/dbraw/zinc/48/39/99/582483999.db2.gz PIBJNLGWFSDTLP-JGVFFNPUSA-N 0 0 197.234 0.582 10 30 ACEERN C=C[C@H](C)OC(=O)[C@H]1CCN(C)C1=O 781578676 582484040 /nfs/dbraw/zinc/48/40/40/582484040.db2.gz PIBJNLGWFSDTLP-YUMQZZPRSA-N 0 0 197.234 0.582 10 30 ACEERN C=C[C@@H](C)OC(=O)[C@H]1CCN(C)C1=O 781578548 582484101 /nfs/dbraw/zinc/48/41/01/582484101.db2.gz PIBJNLGWFSDTLP-SFYZADRCSA-N 0 0 197.234 0.582 10 30 ACEERN C#CCON=Cc1cncn1CC 841638626 582484911 /nfs/dbraw/zinc/48/49/11/582484911.db2.gz FSCXQMXNBLEQLY-UHFFFAOYSA-N 0 0 177.207 0.887 10 30 ACEERN C=C[C@H](OC(C)=O)C(=O)OCC 137642352 582484926 /nfs/dbraw/zinc/48/49/26/582484926.db2.gz XWBMUYBLQFMGFC-ZETCQYMHSA-N 0 0 172.180 0.667 10 30 ACEERN CO[C@H](C#N)c1ccnn1C 261143065 582490221 /nfs/dbraw/zinc/49/02/21/582490221.db2.gz OWWDWCONXUMJES-SSDOTTSWSA-N 0 0 151.169 0.631 10 30 ACEERN CO[C@@H](C#N)c1ccnn1C 261143067 582490384 /nfs/dbraw/zinc/49/03/84/582490384.db2.gz OWWDWCONXUMJES-ZETCQYMHSA-N 0 0 151.169 0.631 10 30 ACEERN C=C(C)COC(=O)[C@H](COC)OC 850197805 582490807 /nfs/dbraw/zinc/49/08/07/582490807.db2.gz AIUJFAYFFRHZBD-QMMMGPOBSA-N 0 0 188.223 0.767 10 30 ACEERN C=C(C)COC(=O)[C@@H](COC)OC 850197802 582490973 /nfs/dbraw/zinc/49/09/73/582490973.db2.gz AIUJFAYFFRHZBD-MRVPVSSYSA-N 0 0 188.223 0.767 10 30 ACEERN C#CCCNc1cnc(CO)cn1 892526323 582491181 /nfs/dbraw/zinc/49/11/81/582491181.db2.gz HFORIEDCFLRBJE-UHFFFAOYSA-N 0 0 177.207 0.404 10 30 ACEERN N#Cc1cnn2cc(CCO)cnc12 261271779 582491466 /nfs/dbraw/zinc/49/14/66/582491466.db2.gz LHQDXQPXBPOLGK-UHFFFAOYSA-N 0 0 188.190 0.136 10 30 ACEERN CC(=NNC[C@@H](C)O)[C@@H]1CC1(F)F 841640913 582491549 /nfs/dbraw/zinc/49/15/49/582491549.db2.gz OSJRPGFXRNFMFT-VDTYLAMSSA-N 0 0 192.209 0.988 10 30 ACEERN CC(=NNC[C@H](C)O)[C@@H]1CC1(F)F 841640907 582491574 /nfs/dbraw/zinc/49/15/74/582491574.db2.gz OSJRPGFXRNFMFT-FSPLSTOPSA-N 0 0 192.209 0.988 10 30 ACEERN CC(=NNC[C@H](C)O)[C@H]1CC1(F)F 841640902 582491637 /nfs/dbraw/zinc/49/16/37/582491637.db2.gz OSJRPGFXRNFMFT-CAHLUQPWSA-N 0 0 192.209 0.988 10 30 ACEERN CC(=NNC[C@@H](C)O)[C@H]1CC1(F)F 841640910 582491705 /nfs/dbraw/zinc/49/17/05/582491705.db2.gz OSJRPGFXRNFMFT-IYSWYEEDSA-N 0 0 192.209 0.988 10 30 ACEERN Cc1c(N)cnn1CCOCCC#N 704925791 582496165 /nfs/dbraw/zinc/49/61/65/582496165.db2.gz ZKQJWBJFNVOJBM-UHFFFAOYSA-N 0 0 194.238 0.704 10 30 ACEERN C=C[C@@H](C)Nc1cnc(CO)cn1 892891072 582497128 /nfs/dbraw/zinc/49/71/28/582497128.db2.gz HAQRSKGCMXIWBW-SSDOTTSWSA-N 0 0 179.223 0.955 10 30 ACEERN C=C[C@H](C)Nc1cnc(CO)cn1 892891073 582497137 /nfs/dbraw/zinc/49/71/37/582497137.db2.gz HAQRSKGCMXIWBW-ZETCQYMHSA-N 0 0 179.223 0.955 10 30 ACEERN C#CCOCCOC(=O)/C=C\COC 853913611 582500644 /nfs/dbraw/zinc/50/06/44/582500644.db2.gz ABCOJQOVYZVKSU-PLNGDYQASA-N 0 0 198.218 0.382 10 30 ACEERN C=C[C@@H](CC)OC(=O)c1nnn(C)n1 892927319 582497291 /nfs/dbraw/zinc/49/72/91/582497291.db2.gz RZVHMSVJUUWGNX-LURJTMIESA-N 0 0 196.210 0.332 10 30 ACEERN C=C[C@H](CC)OC(=O)c1nnn(C)n1 892927320 582497392 /nfs/dbraw/zinc/49/73/92/582497392.db2.gz RZVHMSVJUUWGNX-ZCFIWIBFSA-N 0 0 196.210 0.332 10 30 ACEERN C#CCOCCn1cc([N+](=O)[O-])cn1 853015721 582497734 /nfs/dbraw/zinc/49/77/34/582497734.db2.gz CIXZHSDEBVDYRC-UHFFFAOYSA-N 0 0 195.178 0.441 10 30 ACEERN C#CCOCCn1ccnc1C#N 853019315 582497745 /nfs/dbraw/zinc/49/77/45/582497745.db2.gz NWWOGWJAJIHZDL-UHFFFAOYSA-N 0 0 175.191 0.405 10 30 ACEERN C#CCOCCn1nc(C)sc1=O 853019716 582497960 /nfs/dbraw/zinc/49/79/60/582497960.db2.gz GYIQDDWPEBIVKE-UHFFFAOYSA-N 0 0 198.247 0.263 10 30 ACEERN C[C@H](O)CN(C)N=Cc1ccoc1 841649750 582498023 /nfs/dbraw/zinc/49/80/23/582498023.db2.gz AQIRZEHYHJYTEN-QMMMGPOBSA-N 0 0 182.223 0.926 10 30 ACEERN C[C@@H](O)CN(C)N=Cc1ccoc1 841649746 582498117 /nfs/dbraw/zinc/49/81/17/582498117.db2.gz AQIRZEHYHJYTEN-MRVPVSSYSA-N 0 0 182.223 0.926 10 30 ACEERN O=C1CN=C(N=NC2CCCCC2)N1 146884627 582498296 /nfs/dbraw/zinc/49/82/96/582498296.db2.gz WHSHXSIHQMWPPH-UHFFFAOYSA-N 0 0 194.238 0.382 10 30 ACEERN C#CCOCCNc1cc(C)cnn1 893142859 582499211 /nfs/dbraw/zinc/49/92/11/582499211.db2.gz GVYJTUYWATVCAZ-UHFFFAOYSA-N 0 0 191.234 0.847 10 30 ACEERN C=C[C@@H](O)C(=O)OCCCC 114681626 582499248 /nfs/dbraw/zinc/49/92/48/582499248.db2.gz HSAOSJBJUDRCEF-SSDOTTSWSA-N 0 0 158.197 0.877 10 30 ACEERN C[C@]1(CNC(=O)CC#N)CCCCO1 832478556 582499263 /nfs/dbraw/zinc/49/92/63/582499263.db2.gz YMTPEEZFKHZKPV-SNVBAGLBSA-N 0 0 196.250 0.975 10 30 ACEERN C[C@@]1(CNC(=O)CC#N)CCCCO1 832478546 582499663 /nfs/dbraw/zinc/49/96/63/582499663.db2.gz YMTPEEZFKHZKPV-JTQLQIEISA-N 0 0 196.250 0.975 10 30 ACEERN C#CC(=O)NC[C@]1(C)CCCCO1 832509754 582499734 /nfs/dbraw/zinc/49/97/34/582499734.db2.gz YKHMXLQVJYTHCU-JTQLQIEISA-N 0 0 181.235 0.695 10 30 ACEERN C#CC(=O)NC[C@@]1(C)CCCCO1 832509755 582499814 /nfs/dbraw/zinc/49/98/14/582499814.db2.gz YKHMXLQVJYTHCU-SNVBAGLBSA-N 0 0 181.235 0.695 10 30 ACEERN N#Cc1ccc(NCCF)nc1N 594576252 582499833 /nfs/dbraw/zinc/49/98/33/582499833.db2.gz ASOOCFVAGYVWSS-UHFFFAOYSA-N 0 0 180.186 0.917 10 30 ACEERN Cc1nocc1CN(C)CC#N 590344819 582500340 /nfs/dbraw/zinc/50/03/40/582500340.db2.gz HLXWAMYZHHHLOW-UHFFFAOYSA-N 0 0 165.196 0.938 10 30 ACEERN N#CCC1CN(c2cnc(F)cn2)C1 853802068 582500469 /nfs/dbraw/zinc/50/04/69/582500469.db2.gz AAEGJNKUWOEWIC-UHFFFAOYSA-N 0 0 192.197 0.966 10 30 ACEERN C#CCOCCOC(=O)/C=C/COC 853913612 582500741 /nfs/dbraw/zinc/50/07/41/582500741.db2.gz ABCOJQOVYZVKSU-SNAWJCMRSA-N 0 0 198.218 0.382 10 30 ACEERN C#CC[C@@H](COC)OC(=O)CCF 893260902 582501017 /nfs/dbraw/zinc/50/10/17/582501017.db2.gz PHTNXLJCIZKXDB-QMMMGPOBSA-N 0 0 188.198 0.928 10 30 ACEERN C[C@@H](O)CN(C)NC=C1CC1(F)F 841652118 582501077 /nfs/dbraw/zinc/50/10/77/582501077.db2.gz RJFKEZQGMCCHQF-RNFRBKRXSA-N 0 0 192.209 0.940 10 30 ACEERN C=C[C@H](OC(=O)CCF)C(=O)OC 893288225 582501085 /nfs/dbraw/zinc/50/10/85/582501085.db2.gz YZXKDWDUDXAZLE-LURJTMIESA-N 0 0 190.170 0.617 10 30 ACEERN C#CC[C@H](COC)OC(=O)CCF 893260901 582501106 /nfs/dbraw/zinc/50/11/06/582501106.db2.gz PHTNXLJCIZKXDB-MRVPVSSYSA-N 0 0 188.198 0.928 10 30 ACEERN C[C@H](O)CN(C)NC=C1CC1(F)F 841652105 582501137 /nfs/dbraw/zinc/50/11/37/582501137.db2.gz RJFKEZQGMCCHQF-BQBZGAKWSA-N 0 0 192.209 0.940 10 30 ACEERN C[C@@H](O)CN(C)NC=C1CC1(F)F 841652290 582501178 /nfs/dbraw/zinc/50/11/78/582501178.db2.gz RJFKEZQGMCCHQF-RQJHMYQMSA-N 0 0 192.209 0.940 10 30 ACEERN CCO/C=C\C(=O)OCC#CCOC 840585800 582501186 /nfs/dbraw/zinc/50/11/86/582501186.db2.gz RQJPLNBZNXEMPZ-TWGQIWQCSA-N 0 0 198.218 0.730 10 30 ACEERN N#CC1(CC(=O)NN2CCCC2)CC1 854327560 582501222 /nfs/dbraw/zinc/50/12/22/582501222.db2.gz QCCKTIWLECZJBU-UHFFFAOYSA-N 0 0 193.250 0.807 10 30 ACEERN C[C@H](O)CN(C)NC=C1CC1(F)F 841652109 582501236 /nfs/dbraw/zinc/50/12/36/582501236.db2.gz RJFKEZQGMCCHQF-NKWVEPMBSA-N 0 0 192.209 0.940 10 30 ACEERN CCO/C=C/C(=O)OCC#CCOC 840585792 582501295 /nfs/dbraw/zinc/50/12/95/582501295.db2.gz RQJPLNBZNXEMPZ-RMKNXTFCSA-N 0 0 198.218 0.730 10 30 ACEERN C=C[C@@H](OC(=O)CCF)C(=O)OC 893288226 582501430 /nfs/dbraw/zinc/50/14/30/582501430.db2.gz YZXKDWDUDXAZLE-ZCFIWIBFSA-N 0 0 190.170 0.617 10 30 ACEERN C#C[C@@H](CO)NC(=O)C/C=C(\C)C=C 854773148 582501713 /nfs/dbraw/zinc/50/17/13/582501713.db2.gz GCYWVPHBCSOGCO-ZKXNXJMVSA-N 0 0 193.246 0.619 10 30 ACEERN C#C[C@H](CO)NC(=O)C/C=C(/C)C=C 854773124 582501751 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583125082 /nfs/dbraw/zinc/12/50/82/583125082.db2.gz ASYRYNHLASIQHM-UHFFFAOYSA-N 0 0 195.226 0.400 10 30 ACEERN CCN(CCO)N=C[C@@H]1C[C@@H]1C 842537815 583125228 /nfs/dbraw/zinc/12/52/28/583125228.db2.gz CYQJTUGLASSUGC-IUCAKERBSA-N 0 0 170.256 0.942 10 30 ACEERN CCN(CCO)N=Cc1cncnc1 842539093 583125357 /nfs/dbraw/zinc/12/53/57/583125357.db2.gz ZIULSPMMPBJEKZ-UHFFFAOYSA-N 0 0 194.238 0.125 10 30 ACEERN CCN(CCO)N=Cc1conc1C 842539042 583125410 /nfs/dbraw/zinc/12/54/10/583125410.db2.gz YHNTWEDTVAGZQA-UHFFFAOYSA-N 0 0 197.238 0.631 10 30 ACEERN C[C@@H](CO)N(C)N=Cc1nccn1C 842541243 583125466 /nfs/dbraw/zinc/12/54/66/583125466.db2.gz QJIKHDRDMMSDNE-QMMMGPOBSA-N 0 0 196.254 0.067 10 30 ACEERN C[C@H](CO)N(C)N=Cc1nccn1C 842541242 583125545 /nfs/dbraw/zinc/12/55/45/583125545.db2.gz QJIKHDRDMMSDNE-MRVPVSSYSA-N 0 0 196.254 0.067 10 30 ACEERN C[C@H](CO)N(C)N=Cc1cocn1 842540991 583125570 /nfs/dbraw/zinc/12/55/70/583125570.db2.gz OUMUBQMBHHYFEE-SSDOTTSWSA-N 0 0 183.211 0.321 10 30 ACEERN 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LOMKMZBUMCXQEP-UHFFFAOYSA-N 0 0 191.238 0.291 10 30 ACEERN C[C@H]1COC(=O)C1=NNC12CC(C1)C2 842547556 583126233 /nfs/dbraw/zinc/12/62/33/583126233.db2.gz SLMYJVYEKWTRIH-MLMMTNJESA-N 0 0 194.234 0.677 10 30 ACEERN C(=NNC12CC(C1)C2)c1ncc[nH]1 842546169 583126261 /nfs/dbraw/zinc/12/62/61/583126261.db2.gz FDZYZRCFQUQOAF-UHFFFAOYSA-N 0 0 176.223 0.886 10 30 ACEERN Cn1cnc(C=NNC23CC(C2)C3)c1 842546700 583126276 /nfs/dbraw/zinc/12/62/76/583126276.db2.gz LXDVCVVPXXAUCF-UHFFFAOYSA-N 0 0 190.250 0.896 10 30 ACEERN Cn1nccc1C=NNC12CC(C1)C2 842547771 583126358 /nfs/dbraw/zinc/12/63/58/583126358.db2.gz XLXSFGZTOQJNMQ-UHFFFAOYSA-N 0 0 190.250 0.896 10 30 ACEERN Cn1cncc1C=NNC12CC(C1)C2 842546764 583126405 /nfs/dbraw/zinc/12/64/05/583126405.db2.gz XAOCBKXVXUOJIO-UHFFFAOYSA-N 0 0 190.250 0.896 10 30 ACEERN CCCON=C(C)c1cnnn1C 842550236 583126422 /nfs/dbraw/zinc/12/64/22/583126422.db2.gz AQSMTTKMQGJRAL-UHFFFAOYSA-N 0 0 182.227 0.966 10 30 ACEERN Cn1nncc1C=NNC12CC(C1)C2 842545531 583126437 /nfs/dbraw/zinc/12/64/37/583126437.db2.gz HKPMJJNYZYKJBM-UHFFFAOYSA-N 0 0 191.238 0.291 10 30 ACEERN CCCON=C(C)c1cn(C)nn1 842551263 583126480 /nfs/dbraw/zinc/12/64/80/583126480.db2.gz BHMQVFOSEURMAR-UHFFFAOYSA-N 0 0 182.227 0.966 10 30 ACEERN Cn1cc(C=NNC23CC(C2)C3)cn1 842547783 583126584 /nfs/dbraw/zinc/12/65/84/583126584.db2.gz XTCDFZGGTJWSKE-UHFFFAOYSA-N 0 0 190.250 0.896 10 30 ACEERN CCCON=Cc1cn(C)nn1 842551764 583127428 /nfs/dbraw/zinc/12/74/28/583127428.db2.gz CYGMYKAXOJRKLL-UHFFFAOYSA-N 0 0 168.200 0.576 10 30 ACEERN CCCON=Cc1cnc(N)nc1N 842556097 583127121 /nfs/dbraw/zinc/12/71/21/583127121.db2.gz QKVREQJDVUYIQO-UHFFFAOYSA-N 0 0 195.226 0.402 10 30 ACEERN CCCON=C(C)CS(C)(=O)=O 842555384 583127133 /nfs/dbraw/zinc/12/71/33/583127133.db2.gz BPSJPUOAIGLXNP-UHFFFAOYSA-N 0 0 193.268 0.834 10 30 ACEERN C=C(C)CON=C(N)c1cn(C)nn1 842653723 583127708 /nfs/dbraw/zinc/12/77/08/583127708.db2.gz KVDMYJISESVYBM-UHFFFAOYSA-N 0 0 195.226 0.238 10 30 ACEERN C#CCCCc1nc(CN)no1 842649567 583127965 /nfs/dbraw/zinc/12/79/65/583127965.db2.gz FFQGAFCWYMRCAH-UHFFFAOYSA-N 0 0 165.196 0.484 10 30 ACEERN C#CCC(C)(C)c1nc(CN)no1 842650496 583128001 /nfs/dbraw/zinc/12/80/01/583128001.db2.gz CIQHYLPVUWBSBA-UHFFFAOYSA-N 0 0 179.223 0.829 10 30 ACEERN CCCON=C1CCS(=O)(=O)C1 842565181 583128078 /nfs/dbraw/zinc/12/80/78/583128078.db2.gz DJZQXCNIYLGDHZ-UHFFFAOYSA-N 0 0 191.252 0.588 10 30 ACEERN C#C[C@@H](C)OC(=O)C1(OC)CC1 842726672 583128477 /nfs/dbraw/zinc/12/84/77/583128477.db2.gz LZIMSBXRKKBFQQ-SSDOTTSWSA-N 0 0 168.192 0.730 10 30 ACEERN C#CCOCCOC(=O)C1(F)CC1 842736592 583128524 /nfs/dbraw/zinc/12/85/24/583128524.db2.gz GWNIKORALNNYGL-UHFFFAOYSA-N 0 0 186.182 0.682 10 30 ACEERN C#CCOCCOC(=O)C1(OC)CC1 842737013 583128836 /nfs/dbraw/zinc/12/88/36/583128836.db2.gz RFXDWAGCAOCISO-UHFFFAOYSA-N 0 0 198.218 0.358 10 30 ACEERN C=CCCON=C(N)c1cn(C)nn1 842654469 583128842 /nfs/dbraw/zinc/12/88/42/583128842.db2.gz VDCCKAOFILWUAU-UHFFFAOYSA-N 0 0 195.226 0.238 10 30 ACEERN C#C[C@H](C)OC(=O)C1(OC)CC1 842726673 583128914 /nfs/dbraw/zinc/12/89/14/583128914.db2.gz LZIMSBXRKKBFQQ-ZETCQYMHSA-N 0 0 168.192 0.730 10 30 ACEERN COC1(C(=O)OC[C@@H](C)C#N)CC1 842738902 583129323 /nfs/dbraw/zinc/12/93/23/583129323.db2.gz AUSJALBZXKEARO-ZETCQYMHSA-N 0 0 183.207 0.868 10 30 ACEERN COC1(C(=O)OC[C@H](C)C#N)CC1 842738901 583129773 /nfs/dbraw/zinc/12/97/73/583129773.db2.gz AUSJALBZXKEARO-SSDOTTSWSA-N 0 0 183.207 0.868 10 30 ACEERN C=CCn1cc(C(=O)OC2CC2)nn1 842772839 583129775 /nfs/dbraw/zinc/12/97/75/583129775.db2.gz UQYMNDYIMITVFS-UHFFFAOYSA-N 0 0 193.206 0.783 10 30 ACEERN COC[C@@H](C)OC(=O)N1CC(C#N)C1 867305534 583130004 /nfs/dbraw/zinc/13/00/04/583130004.db2.gz YVZCVKVUGBSWBT-SSDOTTSWSA-N 0 0 198.222 0.613 10 30 ACEERN COC[C@H](C)OC(=O)N1CC(C#N)C1 867305535 583130482 /nfs/dbraw/zinc/13/04/82/583130482.db2.gz YVZCVKVUGBSWBT-ZETCQYMHSA-N 0 0 198.222 0.613 10 30 ACEERN N#Cc1cc(C(=O)N2CCCO2)co1 867318013 583131616 /nfs/dbraw/zinc/13/16/16/583131616.db2.gz YTMNTVFDLVDFHJ-UHFFFAOYSA-N 0 0 192.174 0.929 10 30 ACEERN C=CCCc1noc(CNC)n1 843237509 583131966 /nfs/dbraw/zinc/13/19/66/583131966.db2.gz DINYTHVJZCYKPO-UHFFFAOYSA-N 0 0 167.212 0.908 10 30 ACEERN C=C(C)CON1C(=O)N[C@H](CC)C1=O 843313539 583131978 /nfs/dbraw/zinc/13/19/78/583131978.db2.gz RHWQLXRLYPCGFF-SSDOTTSWSA-N 0 0 198.222 0.825 10 30 ACEERN C=C[C@@H](C)ON1C(=O)N[C@H](CC)C1=O 843315393 583132178 /nfs/dbraw/zinc/13/21/78/583132178.db2.gz RAERPYGQRWWFQM-RNFRBKRXSA-N 0 0 198.222 0.823 10 30 ACEERN C=C[C@@H](C)ON1C(=O)[C@H](C)N(C)C1=O 843314324 583132040 /nfs/dbraw/zinc/13/20/40/583132040.db2.gz DITJWURBSYYBGT-RQJHMYQMSA-N 0 0 198.222 0.775 10 30 ACEERN C#CC[C@H]1CCCN(C(N)=O)C1 843302262 583132093 /nfs/dbraw/zinc/13/20/93/583132093.db2.gz LGHGIVSAPIWOGT-QMMMGPOBSA-N 0 0 166.224 0.800 10 30 ACEERN C=C[C@@H](C)ON1C(=O)[C@@H](C)N(C)C1=O 843314323 583132111 /nfs/dbraw/zinc/13/21/11/583132111.db2.gz DITJWURBSYYBGT-RNFRBKRXSA-N 0 0 198.222 0.775 10 30 ACEERN C#CC[C@@H]1CCCN(C(N)=O)C1 843302260 583132172 /nfs/dbraw/zinc/13/21/72/583132172.db2.gz LGHGIVSAPIWOGT-MRVPVSSYSA-N 0 0 166.224 0.800 10 30 ACEERN C=C[C@H](C)ON1C(=O)CNC1=O 843314013 583132188 /nfs/dbraw/zinc/13/21/88/583132188.db2.gz AVSRVPMFTHFHCC-YFKPBYRVSA-N 0 0 170.168 0.044 10 30 ACEERN C=C[C@@H](C)ON1C(=O)CNC1=O 843314012 583132192 /nfs/dbraw/zinc/13/21/92/583132192.db2.gz AVSRVPMFTHFHCC-RXMQYKEDSA-N 0 0 170.168 0.044 10 30 ACEERN C=C[C@H](C)ON1C(=O)[C@@H](C)N(C)C1=O 843314322 583132334 /nfs/dbraw/zinc/13/23/34/583132334.db2.gz DITJWURBSYYBGT-NKWVEPMBSA-N 0 0 198.222 0.775 10 30 ACEERN C=C[C@H](C)ON1C(=O)[C@H](C)N(C)C1=O 843314321 583132472 /nfs/dbraw/zinc/13/24/72/583132472.db2.gz DITJWURBSYYBGT-BQBZGAKWSA-N 0 0 198.222 0.775 10 30 ACEERN C=C(C)CON1C(=O)CN(C)C1=O 843312428 583132473 /nfs/dbraw/zinc/13/24/73/583132473.db2.gz CQEONTKHKRUNBS-UHFFFAOYSA-N 0 0 184.195 0.388 10 30 ACEERN C=C[C@H](C)ON1C(=O)N[C@H](CC)C1=O 843315390 583132520 /nfs/dbraw/zinc/13/25/20/583132520.db2.gz RAERPYGQRWWFQM-NKWVEPMBSA-N 0 0 198.222 0.823 10 30 ACEERN C#C[C@@H](C)NCc1cncnc1OC 843409226 583132779 /nfs/dbraw/zinc/13/27/79/583132779.db2.gz PYFVDYDDYBCEMZ-MRVPVSSYSA-N 0 0 191.234 0.597 10 30 ACEERN COc1ncncc1CNCCC#N 843407402 583133001 /nfs/dbraw/zinc/13/30/01/583133001.db2.gz ZAMRPIQQBGTPJN-UHFFFAOYSA-N 0 0 192.222 0.488 10 30 ACEERN C#C[C@H](C)NCc1cncnc1OC 843409227 583133414 /nfs/dbraw/zinc/13/34/14/583133414.db2.gz PYFVDYDDYBCEMZ-QMMMGPOBSA-N 0 0 191.234 0.597 10 30 ACEERN CCN(CC#N)C(=O)C1(F)CC1 843537387 583133769 /nfs/dbraw/zinc/13/37/69/583133769.db2.gz NQTUAFAUXLPWAV-UHFFFAOYSA-N 0 0 170.187 0.861 10 30 ACEERN C#CCN(CC)C(=O)C1(OC)CC1 843535416 583133998 /nfs/dbraw/zinc/13/39/98/583133998.db2.gz IMPUWAYRTYCPNX-UHFFFAOYSA-N 0 0 181.235 0.647 10 30 ACEERN C#CCN(CC)C(=O)C1(F)CC1 843535111 583134043 /nfs/dbraw/zinc/13/40/43/583134043.db2.gz DRXJVXOYJBQYMK-UHFFFAOYSA-N 0 0 169.199 0.970 10 30 ACEERN C#C[C@H](C)N(C)C(=O)C1(F)CC1 843585520 583134293 /nfs/dbraw/zinc/13/42/93/583134293.db2.gz SDFSOBLECQFMBR-ZETCQYMHSA-N 0 0 169.199 0.969 10 30 ACEERN N#C[C@@H](NC(=O)C1(F)CC1)C1CC1 843570769 583134307 /nfs/dbraw/zinc/13/43/07/583134307.db2.gz LDICLQFUWAGDPM-SSDOTTSWSA-N 0 0 182.198 0.907 10 30 ACEERN N#CCCCNC(=O)C1(F)CC1 843576815 583134385 /nfs/dbraw/zinc/13/43/85/583134385.db2.gz YWZBORFFJGEPKU-UHFFFAOYSA-N 0 0 170.187 0.908 10 30 ACEERN COC1(C(=O)N[C@@H](C#N)C2CC2)CC1 843570777 583134391 /nfs/dbraw/zinc/13/43/91/583134391.db2.gz LGYSNIRMRMGRON-QMMMGPOBSA-N 0 0 194.234 0.584 10 30 ACEERN C#C[C@@H](C)N(C)C(=O)C1(OC)CC1 843585113 583134414 /nfs/dbraw/zinc/13/44/14/583134414.db2.gz KBCZMNKOBNJHIH-MRVPVSSYSA-N 0 0 181.235 0.646 10 30 ACEERN C#C[C@@H](NC(=O)C1(OC)CC1)C(C)C 843591064 583134437 /nfs/dbraw/zinc/13/44/37/583134437.db2.gz UXEBGCUEMAPYMS-SECBINFHSA-N 0 0 195.262 0.939 10 30 ACEERN C#CCN(CC#N)C(=O)C1(OC)CC1 843589569 583134443 /nfs/dbraw/zinc/13/44/43/583134443.db2.gz CXQDSWBXEDVLNR-UHFFFAOYSA-N 0 0 192.218 0.151 10 30 ACEERN C#C[C@@H](C)N(C)C(=O)C1(F)CC1 843585519 583134498 /nfs/dbraw/zinc/13/44/98/583134498.db2.gz SDFSOBLECQFMBR-SSDOTTSWSA-N 0 0 169.199 0.969 10 30 ACEERN C[C@H](C#N)N(C)C(=O)C1(F)CC1 843598717 583134503 /nfs/dbraw/zinc/13/45/03/583134503.db2.gz VFKHDEMSQFYBNA-ZCFIWIBFSA-N 0 0 170.187 0.859 10 30 ACEERN COC1(C(=O)N[C@H](C#N)C2CC2)CC1 843570774 583134508 /nfs/dbraw/zinc/13/45/08/583134508.db2.gz LGYSNIRMRMGRON-MRVPVSSYSA-N 0 0 194.234 0.584 10 30 ACEERN C#C[C@H](NC(=O)C1(OC)CC1)C(C)C 843591065 583134586 /nfs/dbraw/zinc/13/45/86/583134586.db2.gz UXEBGCUEMAPYMS-VIFPVBQESA-N 0 0 195.262 0.939 10 30 ACEERN C[C@@H](C#N)N(C)C(=O)C1(F)CC1 843598716 583134599 /nfs/dbraw/zinc/13/45/99/583134599.db2.gz VFKHDEMSQFYBNA-LURJTMIESA-N 0 0 170.187 0.859 10 30 ACEERN C#C[C@H](C)N(C)C(=O)C1(OC)CC1 843585114 583134672 /nfs/dbraw/zinc/13/46/72/583134672.db2.gz KBCZMNKOBNJHIH-QMMMGPOBSA-N 0 0 181.235 0.646 10 30 ACEERN C#CCN(CC#N)C(=O)C1(F)CC1 843591451 583134679 /nfs/dbraw/zinc/13/46/79/583134679.db2.gz ZHJOYPSZIZORDC-UHFFFAOYSA-N 0 0 180.182 0.474 10 30 ACEERN C#CCOCCNC(=O)C1(F)CC1 843578902 583134704 /nfs/dbraw/zinc/13/47/04/583134704.db2.gz UFJVWRQPGYOTGY-UHFFFAOYSA-N 0 0 185.198 0.255 10 30 ACEERN N#C[C@H](NC(=O)C1(F)CC1)C1CC1 843570770 583134708 /nfs/dbraw/zinc/13/47/08/583134708.db2.gz LDICLQFUWAGDPM-ZETCQYMHSA-N 0 0 182.198 0.907 10 30 ACEERN C#C[C@@H](C)NC(=O)C1(OC)CC1 843605304 583135093 /nfs/dbraw/zinc/13/50/93/583135093.db2.gz XBGXWZJVDWNWDA-SSDOTTSWSA-N 0 0 167.208 0.303 10 30 ACEERN C#C[C@@H](C)NC(=O)C1(F)CC1 843604565 583135098 /nfs/dbraw/zinc/13/50/98/583135098.db2.gz OFQFQBTXUSOZDG-ZCFIWIBFSA-N 0 0 155.172 0.626 10 30 ACEERN C#C[C@H](C)NC(=O)C1(F)CC1 843604564 583135438 /nfs/dbraw/zinc/13/54/38/583135438.db2.gz OFQFQBTXUSOZDG-LURJTMIESA-N 0 0 155.172 0.626 10 30 ACEERN C=C[C@@H]1OCC[C@H]1NC(=O)C1(F)CC1 843602840 583135117 /nfs/dbraw/zinc/13/51/17/583135117.db2.gz SHTODEYBVIAQLF-SFYZADRCSA-N 0 0 199.225 0.948 10 30 ACEERN C#C[C@H](C)NC(=O)C1(OC)CC1 843605305 583135151 /nfs/dbraw/zinc/13/51/51/583135151.db2.gz XBGXWZJVDWNWDA-ZETCQYMHSA-N 0 0 167.208 0.303 10 30 ACEERN C#C[C@@H](CC)NC(=O)C1(OC)CC1 843604938 583135158 /nfs/dbraw/zinc/13/51/58/583135158.db2.gz RESFCUGZKVMJMQ-QMMMGPOBSA-N 0 0 181.235 0.693 10 30 ACEERN C#CC[C@@H]1CCCN(C(=O)COC)C1 843679119 583135203 /nfs/dbraw/zinc/13/52/03/583135203.db2.gz QTHIZSFKOGNIAM-SNVBAGLBSA-N 0 0 195.262 0.895 10 30 ACEERN C#C[C@@H]1COCCN1C(=O)C1(F)CC1 843605608 583135387 /nfs/dbraw/zinc/13/53/87/583135387.db2.gz NHOVNISHHHGQPP-MRVPVSSYSA-N 0 0 197.209 0.349 10 30 ACEERN C#C[C@H](CC)NC(=O)C1(OC)CC1 843604937 583135460 /nfs/dbraw/zinc/13/54/60/583135460.db2.gz RESFCUGZKVMJMQ-MRVPVSSYSA-N 0 0 181.235 0.693 10 30 ACEERN C#CC[C@H]1CCCN(C(=O)COC)C1 843679118 583135461 /nfs/dbraw/zinc/13/54/61/583135461.db2.gz QTHIZSFKOGNIAM-JTQLQIEISA-N 0 0 195.262 0.895 10 30 ACEERN C#C[C@H]1COCCN1C(=O)C1(F)CC1 843605609 583135470 /nfs/dbraw/zinc/13/54/70/583135470.db2.gz NHOVNISHHHGQPP-QMMMGPOBSA-N 0 0 197.209 0.349 10 30 ACEERN C#CCNC(=O)c1cn2c(n1)CCC2 843756941 583135765 /nfs/dbraw/zinc/13/57/65/583135765.db2.gz TXCFCHFNPQMXMF-UHFFFAOYSA-N 0 0 189.218 0.192 10 30 ACEERN C=CCNC(=O)C1(F)CC1 843749765 583136058 /nfs/dbraw/zinc/13/60/58/583136058.db2.gz CGEFFOMQHHCGPE-UHFFFAOYSA-N 0 0 143.161 0.791 10 30 ACEERN C#CCN(C)Cc1snnc1C 844320022 583141015 /nfs/dbraw/zinc/14/10/15/583141015.db2.gz GAWWPDILQVEGSQ-UHFFFAOYSA-N 0 0 181.264 0.912 10 30 ACEERN C#CCNC(=O)C1(F)CC1 843756590 583136172 /nfs/dbraw/zinc/13/61/72/583136172.db2.gz LIPZHVGEPAMAOG-UHFFFAOYSA-N 0 0 141.145 0.238 10 30 ACEERN COC1(C(=O)NC2=NO[C@H](C)C2)CC1 843841164 583136420 /nfs/dbraw/zinc/13/64/20/583136420.db2.gz ZLGPLYSAUDQMFA-ZCFIWIBFSA-N 0 0 198.222 0.404 10 30 ACEERN C#CCN(CC)C(=O)[C@@H]1CCC(=O)C1 843773352 583136436 /nfs/dbraw/zinc/13/64/36/583136436.db2.gz ADPWTUKTUNWMOC-SECBINFHSA-N 0 0 193.246 0.837 10 30 ACEERN C[C@@H](CC#N)NC(=O)C1(F)CC1 843779838 583136454 /nfs/dbraw/zinc/13/64/54/583136454.db2.gz XUFJLDVZYSBCKP-LURJTMIESA-N 0 0 170.187 0.907 10 30 ACEERN N#CCNC(=O)c1cn2c(n1)CCC2 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0 170.212 0.441 10 30 ACEERN CCOC(=O)CCN[C@@H](C#N)CC 45701805 167331383 /nfs/dbraw/zinc/33/13/83/167331383.db2.gz YGDLUNFBPRRCFR-MRVPVSSYSA-N 0 0 184.239 0.831 10 30 ACEERN CCOC(=O)CN1CCCC1=NC#N 254379341 167332007 /nfs/dbraw/zinc/33/20/07/167332007.db2.gz HPYCSSKGXITAHU-UHFFFAOYSA-N 0 0 195.222 0.525 10 30 ACEERN CCOC(=O)CN(CC)[C@H](C)C#N 50051305 167332188 /nfs/dbraw/zinc/33/21/88/167332188.db2.gz HYJSDGXYLNEZQK-MRVPVSSYSA-N 0 0 184.239 0.783 10 30 ACEERN CCOC(=O)CN(CC)CC#N 45061167 167332510 /nfs/dbraw/zinc/33/25/10/167332510.db2.gz ARQLEWIMDMKWRQ-UHFFFAOYSA-N 0 0 170.212 0.395 10 30 ACEERN CCOC(=O)CN(C)CC#N 45050344 167332696 /nfs/dbraw/zinc/33/26/96/167332696.db2.gz AJJHIWDIMIXERO-UHFFFAOYSA-N 0 0 156.185 0.005 10 30 ACEERN CCOC(=O)CN(C)[C@@H](C)C#N 45143966 167332941 /nfs/dbraw/zinc/33/29/41/167332941.db2.gz MKRADYZNSMRAEY-ZETCQYMHSA-N 0 0 170.212 0.393 10 30 ACEERN CCOC(=O)CN(C)[C@H](C)C#N 45143968 167333545 /nfs/dbraw/zinc/33/35/45/167333545.db2.gz MKRADYZNSMRAEY-SSDOTTSWSA-N 0 0 170.212 0.393 10 30 ACEERN CCOC(=O)CNC=C1CCCC1=O 196578365 167333725 /nfs/dbraw/zinc/33/37/25/167333725.db2.gz YBHVTBDFGCSNBJ-SOFGYWHQSA-N 0 0 197.234 0.776 10 30 ACEERN CCOC(=O)CN(C)[C@H](C#N)CC 50066508 167333916 /nfs/dbraw/zinc/33/39/16/167333916.db2.gz ILBUCGJLKTXEKO-QMMMGPOBSA-N 0 0 184.239 0.783 10 30 ACEERN CCOC(=O)CN(C)[C@@H](C#N)CC 50066509 167334237 /nfs/dbraw/zinc/33/42/37/167334237.db2.gz ILBUCGJLKTXEKO-MRVPVSSYSA-N 0 0 184.239 0.783 10 30 ACEERN CCOC(=O)CN(CC)[C@@H](C)C#N 50051303 167334277 /nfs/dbraw/zinc/33/42/77/167334277.db2.gz HYJSDGXYLNEZQK-QMMMGPOBSA-N 0 0 184.239 0.783 10 30 ACEERN CCOC(=O)CON=C(C)C 161957331 167335422 /nfs/dbraw/zinc/33/54/22/167335422.db2.gz NOOUUAMUEAPUNM-UHFFFAOYSA-N 0 0 159.185 0.962 10 30 ACEERN CCOC(=O)CN[C@H](C)C#N 20177551 167335827 /nfs/dbraw/zinc/33/58/27/167335827.db2.gz QHLHQRUGUWCBIK-ZCFIWIBFSA-N 0 0 156.185 0.051 10 30 ACEERN CCOC(=O)CN[C@@H](C)C#N 20177548 167336017 /nfs/dbraw/zinc/33/60/17/167336017.db2.gz 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JBRNNLQBEXSICC-UHFFFAOYSA-N 0 0 173.168 0.190 10 30 ACEERN CCOC(=O)N(C)[C@@H](C)C#N 45143137 167338483 /nfs/dbraw/zinc/33/84/83/167338483.db2.gz LFUWFBXOBCFFQE-LURJTMIESA-N 0 0 156.185 0.987 10 30 ACEERN CCOC(=O)N(CC)CC#N 45049596 167338836 /nfs/dbraw/zinc/33/88/36/167338836.db2.gz JLSDDBSGHJKYFE-UHFFFAOYSA-N 0 0 156.185 0.988 10 30 ACEERN CCOC(=O)N1CC=CC(=O)C1 196305894 167338839 /nfs/dbraw/zinc/33/88/39/167338839.db2.gz RVMJSZIVTKTPOM-UHFFFAOYSA-N 0 0 169.180 0.584 10 30 ACEERN CCOC(=O)N1CC/C(=N\O)C1 39139259 167339031 /nfs/dbraw/zinc/33/90/31/167339031.db2.gz LKVCDHFHKMBOMB-SOFGYWHQSA-N 0 0 172.184 0.679 10 30 ACEERN CCOC(=O)N1C=CC(=O)C1 39087907 167339280 /nfs/dbraw/zinc/33/92/80/167339280.db2.gz UIACCOUZDQPUES-UHFFFAOYSA-N 0 0 155.153 0.541 10 30 ACEERN CCOC(=O)N(C)CC#N 45049553 167339428 /nfs/dbraw/zinc/33/94/28/167339428.db2.gz NQDRUJMQKKWQOO-UHFFFAOYSA-N 0 0 142.158 0.598 10 30 ACEERN CCOC(=O)N(C)CCC#N 19833828 167339445 /nfs/dbraw/zinc/33/94/45/167339445.db2.gz OIVRITCMOJNOLJ-UHFFFAOYSA-N 0 0 156.185 0.988 10 30 ACEERN CCOC(=O)N1C=CC(=O)CC1 33822561 167339553 /nfs/dbraw/zinc/33/95/53/167339553.db2.gz OXDNIENYXPYYNI-UHFFFAOYSA-N 0 0 169.180 0.931 10 30 in-vitro ACEERN CCOC(=O)N1CCC(N)(C#N)CC1 39084459 167339583 /nfs/dbraw/zinc/33/95/83/167339583.db2.gz ZPHWSWVROJVQKL-UHFFFAOYSA-N 0 0 197.238 0.460 10 30 ACEERN CCOC(=O)NC(=O)C1(C#N)CC1 39125844 167340962 /nfs/dbraw/zinc/34/09/62/167340962.db2.gz JPHIXHZZHMNCMQ-UHFFFAOYSA-N 0 0 182.179 0.563 10 30 ACEERN CCOC(=O)N1CCC[C@H]1C=O 38916198 167341914 /nfs/dbraw/zinc/34/19/14/167341914.db2.gz ZSXRKAJYQOYRFW-ZETCQYMHSA-N 0 0 171.196 0.806 10 30 ACEERN CCOC(=O)NCCC=O 36466212 167341991 /nfs/dbraw/zinc/34/19/91/167341991.db2.gz KCCIUUIZXPXHRZ-UHFFFAOYSA-N 0 0 145.158 0.322 10 30 ACEERN CCOC(=O)N1CC[C@@]2(CO2)C1 34321150 167343105 /nfs/dbraw/zinc/34/31/05/167343105.db2.gz HRPHXPZUWLXSQT-QMMMGPOBSA-N 0 0 171.196 0.618 10 30 ACEERN CCOC(=O)N1CC[C@]2(CO2)C1 34321149 167343295 /nfs/dbraw/zinc/34/32/95/167343295.db2.gz HRPHXPZUWLXSQT-MRVPVSSYSA-N 0 0 171.196 0.618 10 30 ACEERN CCOC(=O)ON1C(=O)CCC1=O 43099958 167344708 /nfs/dbraw/zinc/34/47/08/167344708.db2.gz GGIDWPFJFKVALD-UHFFFAOYSA-N 0 0 187.151 0.224 10 30 ACEERN CCOC(=O)[C@@H](C)CC=O 39425189 167344876 /nfs/dbraw/zinc/34/48/76/167344876.db2.gz OPRPECIXNZNSTF-LURJTMIESA-N 0 0 144.170 0.775 10 30 ACEERN CCOC(=O)Nc1[nH]cnc1C#N 205463681 167345625 /nfs/dbraw/zinc/34/56/25/167345625.db2.gz HCGFVYNZIXVWST-UHFFFAOYSA-N 0 0 180.167 0.850 10 30 ACEERN CCOC(=O)[C@@H](C#N)c1cnccn1 2530061 167345799 /nfs/dbraw/zinc/34/57/99/167345799.db2.gz KOEYUXZAJGGTOS-ZETCQYMHSA-N 0 0 191.190 0.647 10 30 ACEERN CCOC(=O)C(C#N)=C(O)CC 104465326 167346010 /nfs/dbraw/zinc/34/60/10/167346010.db2.gz YKUJGCAUKRGXDS-LURJTMIESA-N 0 0 169.180 0.668 10 30 ACEERN CCOC(=O)[C@@H](C=O)CCOC 73739825 167346544 /nfs/dbraw/zinc/34/65/44/167346544.db2.gz BXQJDQHFSDUOMO-SSDOTTSWSA-N 0 0 174.196 0.401 10 30 ACEERN CCOC(=O)[C@@H](C)N(C)[C@@H](C)C#N 49954999 167347316 /nfs/dbraw/zinc/34/73/16/167347316.db2.gz ZCFBBEMNBJOYHR-JGVFFNPUSA-N 0 0 184.239 0.782 10 30 ACEERN CCOC(=O)[C@@H](C)N(CC#N)CC#N 43638476 167347507 /nfs/dbraw/zinc/34/75/07/167347507.db2.gz DJJYLJUSDUUTAD-MRVPVSSYSA-N 0 0 195.222 0.287 10 30 ACEERN CCOC(=O)[C@@H](C)N[C@H](C#N)CC 43541179 167347668 /nfs/dbraw/zinc/34/76/68/167347668.db2.gz NUBKRAMNGXTWEO-SFYZADRCSA-N 0 0 184.239 0.830 10 30 ACEERN CCOC(=O)[C@@H](C)N[C@@H](C#N)CC 43541180 167348026 /nfs/dbraw/zinc/34/80/26/167348026.db2.gz NUBKRAMNGXTWEO-HTQZYQBOSA-N 0 0 184.239 0.830 10 30 ACEERN CCOC(=O)[C@@H](N)CCC#N 39057853 167348526 /nfs/dbraw/zinc/34/85/26/167348526.db2.gz ASILPPKRZQUBAH-LURJTMIESA-N 0 0 156.185 0.181 10 30 ACEERN CCOC(=O)[C@@H](N)C(C)(C)S 56708741 167348534 /nfs/dbraw/zinc/34/85/34/167348534.db2.gz BIGXCCFRDGBPJN-RXMQYKEDSA-N 0 0 177.269 0.585 10 30 in-vitro ACEERN CCOC(=O)[C@@H](N)CCCC#N 39058798 167348587 /nfs/dbraw/zinc/34/85/87/167348587.db2.gz AGEZFHXFJVCGHJ-ZETCQYMHSA-N 0 0 170.212 0.571 10 30 ACEERN CCOC(=O)[C@@H](C=O)CC 1761694 167348820 /nfs/dbraw/zinc/34/88/20/167348820.db2.gz CAPGOHOZIOVEOQ-ZCFIWIBFSA-N 0 0 144.170 0.775 10 30 ACEERN CCOC(=O)C(=CO)SC 75545396 167349205 /nfs/dbraw/zinc/34/92/05/167349205.db2.gz RJGWCWXIRBUKAH-RXMQYKEDSA-N 0 0 162.210 0.480 10 30 ACEERN CCOC(=O)[C@@H](F)C=O 100061919 167349298 /nfs/dbraw/zinc/34/92/98/167349298.db2.gz QRSCFNPVDJKGGB-BYPYZUCNSA-N 0 0 134.106 0.087 10 30 ACEERN CCOC(=O)[C@@H](C)N[C@H](C)C#N 43515471 167349320 /nfs/dbraw/zinc/34/93/20/167349320.db2.gz PPYNSADKAFQYAN-RNFRBKRXSA-N 0 0 170.212 0.440 10 30 ACEERN CCOC(=O)[C@@H](F)[N+](=O)[O-] 100202221 167349517 /nfs/dbraw/zinc/34/95/17/167349517.db2.gz SLKHGQVZEQYSTP-VKHMYHEASA-N 0 0 151.093 0.122 10 30 ACEERN CCOC(=O)[C@@H](C)N[C@@H](C)C#N 43515469 167349537 /nfs/dbraw/zinc/34/95/37/167349537.db2.gz PPYNSADKAFQYAN-NKWVEPMBSA-N 0 0 170.212 0.440 10 30 ACEERN CCOC(=O)[C@@H]1CCCN1CCC#N 50064938 167350300 /nfs/dbraw/zinc/35/03/00/167350300.db2.gz JUGLOPFPVUYIBY-VIFPVBQESA-N 0 0 196.250 0.928 10 30 ACEERN CCOC(=O)[C@@H]1CCCN1CC#N 50064106 167350373 /nfs/dbraw/zinc/35/03/73/167350373.db2.gz CAODHPRYUPMNOG-QMMMGPOBSA-N 0 0 182.223 0.537 10 30 ACEERN CCOC(=O)C1=C(O)C=C(N)C[C@H]1C 39084429 167350911 /nfs/dbraw/zinc/35/09/11/167350911.db2.gz UBZBGDGIAXULFV-MUWHJKNJSA-N 0 0 197.234 0.617 10 30 ACEERN CCOC(=O)[C@@H]1CCCN1[C@@H](C)C#N 50064234 167351282 /nfs/dbraw/zinc/35/12/82/167351282.db2.gz JYTUCFYABHRQAH-IUCAKERBSA-N 0 0 196.250 0.926 10 30 ACEERN CCOC(=O)[C@@H]1CC(=NO)CCO1 255971779 167351327 /nfs/dbraw/zinc/35/13/27/167351327.db2.gz FKFURYVLKSLZAH-ZETCQYMHSA-N 0 0 187.195 0.559 10 30 ACEERN CCOC(=O)C1=C(O)C=C(N)C[C@@H]1C 39084433 167351937 /nfs/dbraw/zinc/35/19/37/167351937.db2.gz UBZBGDGIAXULFV-RCOVLWMOSA-N 0 0 197.234 0.617 10 30 ACEERN CCOC(=O)[C@@H]1C/C(=N\O)CCO1 39083214 167352190 /nfs/dbraw/zinc/35/21/90/167352190.db2.gz FKFURYVLKSLZAH-AXDULGOBSA-N 0 0 187.195 0.559 10 30 ACEERN CCOC(=O)[C@@H]1COCCC1=NO 256012707 167353872 /nfs/dbraw/zinc/35/38/72/167353872.db2.gz YCIRMLGEXFDUMG-ZCFIWIBFSA-N 0 0 187.195 0.416 10 30 ACEERN CCOC(=O)[C@@H]1CSC/C1=N\O 39083440 167353975 /nfs/dbraw/zinc/35/39/75/167353975.db2.gz HUTGEUHFHQALJG-KITRQZPWSA-N 0 0 189.236 0.743 10 30 ACEERN CCOC(=O)[C@@H]1CSC/C1=N/O 100233811 167354062 /nfs/dbraw/zinc/35/40/62/167354062.db2.gz HUTGEUHFHQALJG-JVMJCINISA-N 0 0 189.236 0.743 10 30 ACEERN CCOC(=O)[C@@H]1COCC/C1=N/O 100233684 167354188 /nfs/dbraw/zinc/35/41/88/167354188.db2.gz YCIRMLGEXFDUMG-JKUJOVPDSA-N 0 0 187.195 0.416 10 30 ACEERN CCOC(=O)[C@@]1(C)C[C@@H]1C=O 45793580 167355793 /nfs/dbraw/zinc/35/57/93/167355793.db2.gz NVPZIAGSXHPNNK-SVRRBLITSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)[C@@]1(C)CC(=O)C=CN1 139522219 167355927 /nfs/dbraw/zinc/35/59/27/167355927.db2.gz ZTIPVBOOJUKRJT-SECBINFHSA-N 0 0 183.207 0.384 10 30 ACEERN CCOC(=O)C(C#N)=C(O)CC 104465320 167356074 /nfs/dbraw/zinc/35/60/74/167356074.db2.gz YKUJGCAUKRGXDS-ZCFIWIBFSA-N 0 0 169.180 0.668 10 30 ACEERN CCOC(=O)[C@H](C#N)c1cnccn1 44197674 167356176 /nfs/dbraw/zinc/35/61/76/167356176.db2.gz KOEYUXZAJGGTOS-SSDOTTSWSA-N 0 0 191.190 0.647 10 30 ACEERN CCOC(=O)[C@@]1(C)OC12CC2 39088001 167356440 /nfs/dbraw/zinc/35/64/40/167356440.db2.gz HJRVQVGHLXMQRH-SSDOTTSWSA-N 0 0 156.181 0.871 10 30 ACEERN CCOC(=O)[C@@]1(CC)CO1 39087518 167356742 /nfs/dbraw/zinc/35/67/42/167356742.db2.gz VJJPQMCQMIJXIC-SSDOTTSWSA-N 0 0 144.170 0.729 10 30 ACEERN CCOC(=O)[C@@]1(C=O)C[C@@H]1C 39062952 167357015 /nfs/dbraw/zinc/35/70/15/167357015.db2.gz XENLYBXRLQMEDT-POYBYMJQSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)[C@@](C)(N)CS 36404226 167357084 /nfs/dbraw/zinc/35/70/84/167357084.db2.gz RIJQKIFTFSSRSH-LURJTMIESA-N 0 0 163.242 0.197 10 30 ACEERN CCOC(=O)[C@H](C)CC=O 39425191 167357246 /nfs/dbraw/zinc/35/72/46/167357246.db2.gz OPRPECIXNZNSTF-ZCFIWIBFSA-N 0 0 144.170 0.775 10 30 ACEERN CCOC(=O)[C@@]1(C)C[C@H]1C=O 45793582 167357345 /nfs/dbraw/zinc/35/73/45/167357345.db2.gz NVPZIAGSXHPNNK-XPUUQOCRSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)[C@H](C)N(C)[C@@H](C)C#N 49955000 167357411 /nfs/dbraw/zinc/35/74/11/167357411.db2.gz ZCFBBEMNBJOYHR-YUMQZZPRSA-N 0 0 184.239 0.782 10 30 ACEERN CCOC(=O)[C@H](C)N(CC#N)CC#N 43638477 167357609 /nfs/dbraw/zinc/35/76/09/167357609.db2.gz DJJYLJUSDUUTAD-QMMMGPOBSA-N 0 0 195.222 0.287 10 30 ACEERN CCOC(=O)[C@@]1(C=O)C[C@H]1C 39062956 167357757 /nfs/dbraw/zinc/35/77/57/167357757.db2.gz XENLYBXRLQMEDT-HTRCEHHLSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)[C@H](F)[N+](=O)[O-] 100202217 167358712 /nfs/dbraw/zinc/35/87/12/167358712.db2.gz SLKHGQVZEQYSTP-GSVOUGTGSA-N 0 0 151.093 0.122 10 30 ACEERN CCOC(=O)[C@H](N)C(C)(C)S 56708736 167358787 /nfs/dbraw/zinc/35/87/87/167358787.db2.gz BIGXCCFRDGBPJN-YFKPBYRVSA-N 0 0 177.269 0.585 10 30 ACEERN CCOC(=O)[C@H](N)CCCC#N 196357115 167358969 /nfs/dbraw/zinc/35/89/69/167358969.db2.gz AGEZFHXFJVCGHJ-SSDOTTSWSA-N 0 0 170.212 0.571 10 30 ACEERN CCOC(=O)[C@H](C)N[C@@H](C)C#N 43515470 167359122 /nfs/dbraw/zinc/35/91/22/167359122.db2.gz PPYNSADKAFQYAN-BQBZGAKWSA-N 0 0 170.212 0.440 10 30 ACEERN CCOC(=O)[C@H](C)NCC#N 39057901 167359167 /nfs/dbraw/zinc/35/91/67/167359167.db2.gz DITDYMTYUDGGGF-LURJTMIESA-N 0 0 156.185 0.051 10 30 ACEERN CCOC(=O)[C@H](C=O)CC 5599052 167359252 /nfs/dbraw/zinc/35/92/52/167359252.db2.gz CAPGOHOZIOVEOQ-LURJTMIESA-N 0 0 144.170 0.775 10 30 ACEERN CCOC(=O)[C@H](C)NCCC#N 39058864 167359282 /nfs/dbraw/zinc/35/92/82/167359282.db2.gz QJERSMYDZNFZDK-ZETCQYMHSA-N 0 0 170.212 0.441 10 30 ACEERN CCOC(=O)[C@H](F)C=O 100061917 167359365 /nfs/dbraw/zinc/35/93/65/167359365.db2.gz QRSCFNPVDJKGGB-SCSAIBSYSA-N 0 0 134.106 0.087 10 30 ACEERN CCOC(=O)[C@H](C)N[C@H](C)C#N 43515472 167359413 /nfs/dbraw/zinc/35/94/13/167359413.db2.gz PPYNSADKAFQYAN-RQJHMYQMSA-N 0 0 170.212 0.440 10 30 ACEERN CCOC(=O)[C@H](C)N[C@@H](C#N)CC 43541178 167359446 /nfs/dbraw/zinc/35/94/46/167359446.db2.gz NUBKRAMNGXTWEO-JGVFFNPUSA-N 0 0 184.239 0.830 10 30 ACEERN CCOC(=O)[C@H](C)N[C@H](C#N)CC 43541177 167359529 /nfs/dbraw/zinc/35/95/29/167359529.db2.gz NUBKRAMNGXTWEO-YUMQZZPRSA-N 0 0 184.239 0.830 10 30 ACEERN CCOC(=O)[C@H](C=O)CCOC 73739822 167359601 /nfs/dbraw/zinc/35/96/01/167359601.db2.gz BXQJDQHFSDUOMO-ZETCQYMHSA-N 0 0 174.196 0.401 10 30 ACEERN CCOC(=O)C(=CO)SC 75545398 167360174 /nfs/dbraw/zinc/36/01/74/167360174.db2.gz RJGWCWXIRBUKAH-YFKPBYRVSA-N 0 0 162.210 0.480 10 30 ACEERN CCOC(=O)C1=C(O)C=C(N)C[C@@H]1C 39084431 167361351 /nfs/dbraw/zinc/36/13/51/167361351.db2.gz UBZBGDGIAXULFV-IMTBSYHQSA-N 0 0 197.234 0.617 10 30 ACEERN CCOC(=O)[C@H]1CCCN1CC#N 50064107 167362263 /nfs/dbraw/zinc/36/22/63/167362263.db2.gz CAODHPRYUPMNOG-MRVPVSSYSA-N 0 0 182.223 0.537 10 30 ACEERN CCOC(=O)[C@H]1C/C(=N\O)CCO1 39083216 167362308 /nfs/dbraw/zinc/36/23/08/167362308.db2.gz FKFURYVLKSLZAH-WRDFDADTSA-N 0 0 187.195 0.559 10 30 ACEERN CCOC(=O)[C@H]1CCCN1[C@@H](C)C#N 50064235 167362319 /nfs/dbraw/zinc/36/23/19/167362319.db2.gz JYTUCFYABHRQAH-DTWKUNHWSA-N 0 0 196.250 0.926 10 30 ACEERN CCOC(=O)C1=C(O)C=C(N)C[C@H]1C 39084427 167362386 /nfs/dbraw/zinc/36/23/86/167362386.db2.gz UBZBGDGIAXULFV-HZGVNTEJSA-N 0 0 197.234 0.617 10 30 ACEERN CCOC(=O)[C@H]1CC(=NO)CCO1 255971778 167362510 /nfs/dbraw/zinc/36/25/10/167362510.db2.gz FKFURYVLKSLZAH-SSDOTTSWSA-N 0 0 187.195 0.559 10 30 ACEERN CCOC(=O)[C@](C)(N)CS 39058338 167362862 /nfs/dbraw/zinc/36/28/62/167362862.db2.gz RIJQKIFTFSSRSH-ZCFIWIBFSA-N 0 0 163.242 0.197 10 30 ACEERN CCOC(=O)[C@H]1COCCC1=NO 256012706 167363078 /nfs/dbraw/zinc/36/30/78/167363078.db2.gz YCIRMLGEXFDUMG-LURJTMIESA-N 0 0 187.195 0.416 10 30 ACEERN CCOC(=O)[C@H]1CSC/C1=N\O 39083442 167363144 /nfs/dbraw/zinc/36/31/44/167363144.db2.gz HUTGEUHFHQALJG-GZNKVARCSA-N 0 0 189.236 0.743 10 30 ACEERN CCOC(=O)[C@H]1CSC/C1=N/O 100233817 167364678 /nfs/dbraw/zinc/36/46/78/167364678.db2.gz HUTGEUHFHQALJG-JCVXODEMSA-N 0 0 189.236 0.743 10 30 ACEERN CCOC(=O)[C@H]1COCC/C1=N/O 100233688 167364965 /nfs/dbraw/zinc/36/49/65/167364965.db2.gz YCIRMLGEXFDUMG-XFIBDXMASA-N 0 0 187.195 0.416 10 30 ACEERN CCOC(=O)c1c(C)[nH]c(C#N)c1N 45800801 167365381 /nfs/dbraw/zinc/36/53/81/167365381.db2.gz WOMVXCALRNFTND-UHFFFAOYSA-N 0 0 193.206 0.954 10 30 ACEERN CCOC(=O)c1c(C#N)nc(N)n1C 39084038 167365520 /nfs/dbraw/zinc/36/55/20/167365520.db2.gz NPIZAXRDVQXFRR-UHFFFAOYSA-N 0 0 194.194 0.051 10 30 ACEERN CCOC(=O)[C@]1(C=O)C[C@@H]1C 39062950 167365563 /nfs/dbraw/zinc/36/55/63/167365563.db2.gz XENLYBXRLQMEDT-XPUUQOCRSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)[C@]1(CC)CO1 39087520 167365697 /nfs/dbraw/zinc/36/56/97/167365697.db2.gz VJJPQMCQMIJXIC-ZETCQYMHSA-N 0 0 144.170 0.729 10 30 ACEERN CCOC(=O)[C@]1(C)CC(=O)C=CN1 139522093 167365701 /nfs/dbraw/zinc/36/57/01/167365701.db2.gz ZTIPVBOOJUKRJT-VIFPVBQESA-N 0 0 183.207 0.384 10 30 ACEERN CCOC(=O)[C@]1(C=O)C[C@H]1C 39062954 167365862 /nfs/dbraw/zinc/36/58/62/167365862.db2.gz XENLYBXRLQMEDT-SVRRBLITSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)[C@]1(C)C[C@@H]1C=O 39062907 167365929 /nfs/dbraw/zinc/36/59/29/167365929.db2.gz NVPZIAGSXHPNNK-HTRCEHHLSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)c1c(N)cncc1C#N 1705274 167366055 /nfs/dbraw/zinc/36/60/55/167366055.db2.gz GIVCBJFEDLZHSN-UHFFFAOYSA-N 0 0 191.190 0.712 10 30 ACEERN CCOC(=O)c1[nH]c(N)c(C#N)c1C 88190049 167366181 /nfs/dbraw/zinc/36/61/81/167366181.db2.gz RAMYFANDVGHRTH-UHFFFAOYSA-N 0 0 193.206 0.954 10 30 ACEERN CCOC(=O)[C@]1(C)OC12CC2 39088002 167366337 /nfs/dbraw/zinc/36/63/37/167366337.db2.gz HJRVQVGHLXMQRH-ZETCQYMHSA-N 0 0 156.181 0.871 10 30 ACEERN CCOC(=O)[C@]1(C#N)NC[C@H]2C[C@H]21 39116324 167366969 /nfs/dbraw/zinc/36/69/69/167366969.db2.gz COJNDDSFDDXSOZ-ZXFLCMHBSA-N 0 0 180.207 0.051 10 30 ACEERN CCOC(=O)c1c(C#N)ccn1N 66339181 167367433 /nfs/dbraw/zinc/36/74/33/167367433.db2.gz HXBZIBQUWPOPNT-UHFFFAOYSA-N 0 0 179.179 0.250 10 30 ACEERN CCOC(=O)[C@]1(C)C[C@H]1C=O 34596378 167367530 /nfs/dbraw/zinc/36/75/30/167367530.db2.gz NVPZIAGSXHPNNK-POYBYMJQSA-N 0 0 156.181 0.775 10 30 ACEERN CCOC(=O)c1cc(C#N)n(C)n1 72190361 167368962 /nfs/dbraw/zinc/36/89/62/167368962.db2.gz XSOMQQKJUHOLEY-UHFFFAOYSA-N 0 0 179.179 0.468 10 30 ACEERN CCOC(=O)c1ccc(C=NO)[nH]1 255974887 167370574 /nfs/dbraw/zinc/37/05/74/167370574.db2.gz GRRKKQVNXJIRDV-UHFFFAOYSA-N 0 0 182.179 1.000 10 30 ACEERN CCOC(=O)c1cn(C)nc1C#N 34288049 167372367 /nfs/dbraw/zinc/37/23/67/167372367.db2.gz QKNYVMDCPWVHMB-UHFFFAOYSA-N 0 0 179.179 0.468 10 30 ACEERN CCOC(=O)c1cncnc1C#N 75567156 167373488 /nfs/dbraw/zinc/37/34/88/167373488.db2.gz XADKBVMBYQNIDH-UHFFFAOYSA-N 0 0 177.163 0.525 10 30 ACEERN CCOC(=O)c1cnc(N)nc1C#N 39083830 167373735 /nfs/dbraw/zinc/37/37/35/167373735.db2.gz YOAPMOJQPRPAAQ-UHFFFAOYSA-N 0 0 192.178 0.107 10 30 ACEERN CCOC(=O)c1coc(C#N)n1 75847282 167373869 /nfs/dbraw/zinc/37/38/69/167373869.db2.gz FXOHYCBBKDXHSL-UHFFFAOYSA-N 0 0 166.136 0.723 10 30 ACEERN CCOC(=O)c1cnc(C#N)nc1N 39083832 167374746 /nfs/dbraw/zinc/37/47/46/167374746.db2.gz WFJMAJHJVZRNER-UHFFFAOYSA-N 0 0 192.178 0.107 10 30 ACEERN CCOC(=O)c1nc(N)n(C)c1C#N 39084037 167374845 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169166908 /nfs/dbraw/zinc/16/69/08/169166908.db2.gz BRZBUMUCZBPCAW-ZETCQYMHSA-N 0 0 198.295 0.044 10 30 ACEERN [NH3+]CCCC[C@@H](S)C(=O)[O-] 28763344 169181847 /nfs/dbraw/zinc/18/18/47/169181847.db2.gz JNQDJHCXDRGZJD-RXMQYKEDSA-N 0 0 163.242 0.498 10 30 in-vitro ACEERN [NH3+]CCCC[C@H](S)C(=O)[O-] 28763346 169182619 /nfs/dbraw/zinc/18/26/19/169182619.db2.gz JNQDJHCXDRGZJD-YFKPBYRVSA-N 0 0 163.242 0.498 10 30 in-vitro ACEERN [NH3+]CCC[C@H](CS)C(=O)[O-] 28864621 169184909 /nfs/dbraw/zinc/18/49/09/169184909.db2.gz IKYCTNVIQZAWIB-RXMQYKEDSA-N 0 0 163.242 0.356 10 30 in-vivo ACEERN [NH3+]CCC[C@@H](CS)C(=O)[O-] 28864619 169185118 /nfs/dbraw/zinc/18/51/18/169185118.db2.gz IKYCTNVIQZAWIB-YFKPBYRVSA-N 0 0 163.242 0.356 10 30 in-vivo ACEERN [NH3+]CCc1csc(C#CC(=O)[O-])n1 83342498 169198587 /nfs/dbraw/zinc/19/85/87/169198587.db2.gz LALYXRPXTAXCEW-UHFFFAOYSA-N 0 0 196.231 0.080 10 30 ACEERN N#CC[C@@H](O)[C@@H]1CS1 5157247 169100309 /nfs/dbraw/zinc/10/03/09/169100309.db2.gz YHHMEZJFUCZIOV-UHNVWZDZSA-N 0 0 129.184 0.376 10 30 ACEERN [NH3+]Cc1csc(C#CC(=O)[O-])n1 83340683 169228419 /nfs/dbraw/zinc/22/84/19/169228419.db2.gz UGHHCTOYHBXOLJ-UHFFFAOYSA-N 0 0 182.204 0.038 10 30 ACEERN N=NC(N)Nc1ccc(Cl)cc1 6092627 169232344 /nfs/dbraw/zinc/23/23/44/169232344.db2.gz WTJWZXGKHWCIGG-UHFFFAOYSA-N 0 0 184.630 0.750 10 30 ACEERN NCc1nnc(CCS)o1 83339702 169233076 /nfs/dbraw/zinc/23/30/76/169233076.db2.gz FZRAMNNOKRMRQC-UHFFFAOYSA-N 0 0 159.214 0.001 10 30 ACEERN N=NC(N)Nc1cccc(Cl)c1 6092352 169233104 /nfs/dbraw/zinc/23/31/04/169233104.db2.gz ZKRSYFNCRKUFET-UHFFFAOYSA-N 0 0 184.630 0.750 10 30 ACEERN N=NC(N)Nc1ccc(F)cc1 6092628 169233115 /nfs/dbraw/zinc/23/31/15/169233115.db2.gz XMNAHPBYJFGDAC-UHFFFAOYSA-N 0 0 168.175 0.235 10 30 ACEERN N=NC(N)Nc1ccccc1Cl 6095136 169233138 /nfs/dbraw/zinc/23/31/38/169233138.db2.gz GBUBSZUBRPPOGD-UHFFFAOYSA-N 0 0 184.630 0.750 10 30 ACEERN NN=C1CCCc2nonc21 242437507 169233569 /nfs/dbraw/zinc/23/35/69/169233569.db2.gz CDXKNGZCYQAXOI-UHFFFAOYSA-N 0 0 152.157 0.069 10 30 ACEERN NOCC#Cc1ccccc1 34427344 169239511 /nfs/dbraw/zinc/23/95/11/169239511.db2.gz ZHFXDAQXMNYCTI-UHFFFAOYSA-N 0 0 147.177 0.928 10 30 ACEERN NOCC#Cc1cccs1 39090966 169239530 /nfs/dbraw/zinc/23/95/30/169239530.db2.gz OSRARGWFNNDRIT-UHFFFAOYSA-N 0 0 153.206 0.990 10 30 ACEERN NOC(=O)c1ccccc1N 36404106 169239587 /nfs/dbraw/zinc/23/95/87/169239587.db2.gz ZOCOFPHXCWCZQJ-UHFFFAOYSA-N 0 0 152.153 0.299 10 30 ACEERN NOCC#Cc1cccnc1 39049628 169239691 /nfs/dbraw/zinc/23/96/91/169239691.db2.gz LUSJUOFMRRKCPR-UHFFFAOYSA-N 0 0 148.165 0.323 10 30 ACEERN NOCC#Cc1ccccn1 66309125 169239760 /nfs/dbraw/zinc/23/97/60/169239760.db2.gz MIQBKOBBDZMHFE-UHFFFAOYSA-N 0 0 148.165 0.323 10 30 ACEERN NOCC#Cc1ccsc1 39090995 169239936 /nfs/dbraw/zinc/23/99/36/169239936.db2.gz AEJZVKGNVHWUSG-UHFFFAOYSA-N 0 0 153.206 0.990 10 30 ACEERN NS(=O)(=O)c1ccc(CC=O)cc1 20446175 169240495 /nfs/dbraw/zinc/24/04/95/169240495.db2.gz YFSXFGGLYNTHAV-UHFFFAOYSA-N 0 0 199.231 0.075 10 30 ACEERN [NH3+][C@@H](C(=O)[O-])C1(S)CCC1 39058211 169241734 /nfs/dbraw/zinc/24/17/34/169241734.db2.gz HTTDGGJUGDWIPV-BYPYZUCNSA-N 0 0 161.226 0.251 10 30 ACEERN [NH3+][C@@H](C(=O)[O-])C1(S)CCCC1 28527487 169241742 /nfs/dbraw/zinc/24/17/42/169241742.db2.gz KAXJPSGVJZVTJK-YFKPBYRVSA-N 0 0 175.253 0.641 10 30 ACEERN NC(=C(O)c1ccccc1)[N+](=O)[O-] 113233907 169242755 /nfs/dbraw/zinc/24/27/55/169242755.db2.gz ZFOFCSUJANQIFC-MRVPVSSYSA-N 0 0 180.163 0.431 10 30 ACEERN N[C@@H](C=O)c1ccccc1 80588655 169243751 /nfs/dbraw/zinc/24/37/51/169243751.db2.gz PCRFFXYXNNSCDH-QMMMGPOBSA-N 0 0 135.166 0.885 10 30 ACEERN [NH3+][C@@H](CC#Cc1ccccc1)C(=O)[O-] 51814516 169243764 /nfs/dbraw/zinc/24/37/64/169243764.db2.gz GEUPDAYPUQNECH-JTQLQIEISA-N 0 0 189.214 0.840 10 30 ACEERN [NH3+][C@@H](CCCCC=O)C(=O)[O-] 13513257 169244646 /nfs/dbraw/zinc/24/46/46/169244646.db2.gz GSDLHWPNIOWYHJ-LURJTMIESA-N 0 0 159.185 0.158 10 30 ACEERN N[C@@H](CCS)C(=O)OC1CCC1 50929330 169244845 /nfs/dbraw/zinc/24/48/45/169244845.db2.gz SLARTFIOBYIESP-ZETCQYMHSA-N 0 0 189.280 0.729 10 30 ACEERN [NH3+][C@@H](CS)CCCCC(=O)[O-] 26746484 169245350 /nfs/dbraw/zinc/24/53/50/169245350.db2.gz BNHMPHAWYKRSIF-ZCFIWIBFSA-N 0 0 177.269 0.889 10 30 ACEERN [NH3+][C@@H](CS)CCC[P@@](=O)([O-])O 13738484 169245503 /nfs/dbraw/zinc/24/55/03/169245503.db2.gz JSOSSSCHBZSRLM-RXMQYKEDSA-N 0 0 199.212 0.201 10 30 ACEERN [NH3+][C@@H](CS)CCC(=O)[O-] 5112947 169246028 /nfs/dbraw/zinc/24/60/28/169246028.db2.gz AOIHJKREJFPKDL-SCSAIBSYSA-N 0 0 149.215 0.108 10 30 ACEERN N[C@@H](CS)c1nnc(C2CC2)o1 83341059 169246283 /nfs/dbraw/zinc/24/62/83/169246283.db2.gz OWGNBQYSYBKYCW-YFKPBYRVSA-N 0 0 185.252 0.877 10 30 ACEERN [NH3+][C@@H](CS)CCCC(=O)[O-] 13738459 169246296 /nfs/dbraw/zinc/24/62/96/169246296.db2.gz ZIPKWPPCKXBHEO-RXMQYKEDSA-N 0 0 163.242 0.498 10 30 ACEERN N[C@@H](CS)C(=O)OC1CCCC1 48632266 169246490 /nfs/dbraw/zinc/24/64/90/169246490.db2.gz GFJRJKPBRZZCCQ-ZETCQYMHSA-N 0 0 189.280 0.729 10 30 ACEERN N[C@@H]1C(=O)N(O)c2ccccc21 139086050 169250067 /nfs/dbraw/zinc/25/00/67/169250067.db2.gz NRVVBRBSWPDUSP-ZETCQYMHSA-N 0 0 164.164 0.422 10 30 ACEERN N[C@@H]1N=CC(OC2CC2)=C[C@@H]1C=O 95738267 169259197 /nfs/dbraw/zinc/25/91/97/169259197.db2.gz ARKGZIXUJUNORX-HZGVNTEJSA-N 0 0 180.207 0.234 10 30 ACEERN N[C@@H]1N=CC(OC2CC2)=C[C@H]1C=O 95738268 169259527 /nfs/dbraw/zinc/25/95/27/169259527.db2.gz ARKGZIXUJUNORX-IMTBSYHQSA-N 0 0 180.207 0.234 10 30 ACEERN [NH3+][C@H](C(=O)[O-])C1(S)CCC1 39058210 169262439 /nfs/dbraw/zinc/26/24/39/169262439.db2.gz HTTDGGJUGDWIPV-SCSAIBSYSA-N 0 0 161.226 0.251 10 30 ACEERN [NH3+][C@H](C(=O)[O-])C1(S)CCCC1 28527489 169262773 /nfs/dbraw/zinc/26/27/73/169262773.db2.gz KAXJPSGVJZVTJK-RXMQYKEDSA-N 0 0 175.253 0.641 10 30 ACEERN NC(=C(O)c1ccccc1)[N+](=O)[O-] 113233909 169263506 /nfs/dbraw/zinc/26/35/06/169263506.db2.gz ZFOFCSUJANQIFC-QMMMGPOBSA-N 0 0 180.163 0.431 10 30 ACEERN [NH3+][C@H](CC#Cc1ccccc1)C(=O)[O-] 51814517 169263630 /nfs/dbraw/zinc/26/36/30/169263630.db2.gz GEUPDAYPUQNECH-SNVBAGLBSA-N 0 0 189.214 0.840 10 30 ACEERN N[C@H](C=O)c1ccccc1 59902454 169264189 /nfs/dbraw/zinc/26/41/89/169264189.db2.gz PCRFFXYXNNSCDH-MRVPVSSYSA-N 0 0 135.166 0.885 10 30 ACEERN N[C@H](CCS)C(=O)OC1CCC1 50929328 169265421 /nfs/dbraw/zinc/26/54/21/169265421.db2.gz SLARTFIOBYIESP-SSDOTTSWSA-N 0 0 189.280 0.729 10 30 ACEERN [NH3+][C@H](CCS)CCC(=O)[O-] 28764119 169265464 /nfs/dbraw/zinc/26/54/64/169265464.db2.gz DFPUJJXWKDCNBL-YFKPBYRVSA-N 0 0 163.242 0.498 10 30 ACEERN [NH3+][C@H](CS)CCCC(=O)[O-] 13738458 169267830 /nfs/dbraw/zinc/26/78/30/169267830.db2.gz ZIPKWPPCKXBHEO-YFKPBYRVSA-N 0 0 163.242 0.498 10 30 ACEERN N[C@H](CS)C(=O)OC1CCCC1 48632265 169268503 /nfs/dbraw/zinc/26/85/03/169268503.db2.gz GFJRJKPBRZZCCQ-SSDOTTSWSA-N 0 0 189.280 0.729 10 30 ACEERN [NH3+][C@H](CS)CCC(=O)[O-] 13528267 169268815 /nfs/dbraw/zinc/26/88/15/169268815.db2.gz AOIHJKREJFPKDL-BYPYZUCNSA-N 0 0 149.215 0.108 10 30 ACEERN [NH3+][C@H](CS)CCCCC(=O)[O-] 26746489 169268823 /nfs/dbraw/zinc/26/88/23/169268823.db2.gz BNHMPHAWYKRSIF-LURJTMIESA-N 0 0 177.269 0.889 10 30 ACEERN [NH3+][C@H](CS)CCC[P@@](=O)([O-])O 13738485 169268900 /nfs/dbraw/zinc/26/89/00/169268900.db2.gz JSOSSSCHBZSRLM-YFKPBYRVSA-N 0 0 199.212 0.201 10 30 ACEERN N[C@H]1C(=O)N(O)c2ccccc21 59712731 169269853 /nfs/dbraw/zinc/26/98/53/169269853.db2.gz NRVVBRBSWPDUSP-SSDOTTSWSA-N 0 0 164.164 0.422 10 30 ACEERN N[C@H]1N=CC(OC2CC2)=C[C@H]1C=O 95738270 169279290 /nfs/dbraw/zinc/27/92/90/169279290.db2.gz ARKGZIXUJUNORX-RCOVLWMOSA-N 0 0 180.207 0.234 10 30 ACEERN N[C@H]1N=CC(OC2CC2)=C[C@@H]1C=O 95738269 169280043 /nfs/dbraw/zinc/28/00/43/169280043.db2.gz ARKGZIXUJUNORX-MUWHJKNJSA-N 0 0 180.207 0.234 10 30 ACEERN Nc1cc(F)cc2c1CCN[C@@H]2C=O 75743843 169286227 /nfs/dbraw/zinc/28/62/27/169286227.db2.gz IMVQBBTZIPNOSH-SNVBAGLBSA-N 0 0 194.209 0.794 10 30 ACEERN Nc1cc(F)cc2c1CCN[C@H]2C=O 75743841 169286668 /nfs/dbraw/zinc/28/66/68/169286668.db2.gz IMVQBBTZIPNOSH-JTQLQIEISA-N 0 0 194.209 0.794 10 30 ACEERN Nc1cc([N+](=O)[O-])ccc1C(=O)NO 35784509 169288654 /nfs/dbraw/zinc/28/86/54/169288654.db2.gz VEBLBZHOAUYKAI-UHFFFAOYSA-N 0 0 197.150 0.296 10 30 ACEERN Nc1ccc(C#CCO)cc1F 238577558 169290450 /nfs/dbraw/zinc/29/04/50/169290450.db2.gz PKEHTJHZJGUAEJ-UHFFFAOYSA-N 0 0 165.167 0.752 10 30 ACEERN Nc1ccc(C(=O)NO)cc1 4706543 169291129 /nfs/dbraw/zinc/29/11/29/169291129.db2.gz DKGYBSPSUUVQRL-UHFFFAOYSA-N 0 0 152.153 0.388 10 30 ACEERN Nc1ccc(C(=O)OC[C@H]2CO2)cc1 39083869 169291691 /nfs/dbraw/zinc/29/16/91/169291691.db2.gz KTKPRLHGZDJDKV-SECBINFHSA-N 0 0 193.202 0.824 10 30 ACEERN Nc1ccc(C(=O)OC[C@@H]2CO2)cc1 39083867 169291837 /nfs/dbraw/zinc/29/18/37/169291837.db2.gz KTKPRLHGZDJDKV-VIFPVBQESA-N 0 0 193.202 0.824 10 30 ACEERN Nc1ccc(O)c2c1C(=O)C=CC2=O 75578953 169293291 /nfs/dbraw/zinc/29/32/91/169293291.db2.gz NYBFRAPVTXNYGC-UHFFFAOYSA-N 0 0 189.170 0.910 10 30 ACEERN Nc1ccc([N+](=O)[O-])cc1C(=O)NO 136875211 169294072 /nfs/dbraw/zinc/29/40/72/169294072.db2.gz OAZRBNMPZDSLHB-UHFFFAOYSA-N 0 0 197.150 0.296 10 30 ACEERN Nc1ccc2c(c1)[C@@H](C=O)NCC2 75750810 169294474 /nfs/dbraw/zinc/29/44/74/169294474.db2.gz FNSYEPCAODFEJI-SNVBAGLBSA-N 0 0 176.219 0.655 10 30 ACEERN Nc1ccc2c(c1)C(=O)N(O)C2=O 1620892 169295097 /nfs/dbraw/zinc/29/50/97/169295097.db2.gz UYEPIVQISLENOL-UHFFFAOYSA-N 0 0 178.147 0.254 10 30 ACEERN Nc1ccc2c(c1)[C@H](C=O)NCC2 75750808 169295123 /nfs/dbraw/zinc/29/51/23/169295123.db2.gz FNSYEPCAODFEJI-JTQLQIEISA-N 0 0 176.219 0.655 10 30 ACEERN Nc1ccn(CCCS)c(=O)n1 145927931 169300017 /nfs/dbraw/zinc/30/00/17/169300017.db2.gz GQNZGQNSQMNDRX-UHFFFAOYSA-N 0 0 185.252 0.145 10 30 ACEERN Nc1n[nH]c2cc(/C=N/O)ccc12 242649263 169303604 /nfs/dbraw/zinc/30/36/04/169303604.db2.gz RYRWBHPKEJATDA-UHFFFAOYSA-N 0 0 176.179 0.953 10 30 ACEERN Nc1ncc2c(n1)CCC/C2=N/O 100426006 169308451 /nfs/dbraw/zinc/30/84/51/169308451.db2.gz JUNJPHQJUHIBMI-GHXNOFRVSA-N 0 0 178.195 0.573 10 30 ACEERN Nc1nnc(CS)s1 6854863 169310995 /nfs/dbraw/zinc/31/09/95/169310995.db2.gz BEBYLJCNOORVRO-UHFFFAOYSA-N 0 0 147.228 0.550 10 30 ACEERN O=C(CN1CCCC1)Nc1nc[nH]n1 39894834 169313039 /nfs/dbraw/zinc/31/30/39/169313039.db2.gz MCEFCZTVIGIQPP-UHFFFAOYSA-N 0 0 195.226 0.489 10 30 ACEERN O/N=C/c1ccc(/C=N/O)[nH]1 103198026 169313863 /nfs/dbraw/zinc/31/38/63/169313863.db2.gz CYTKVUMLJBGPBW-FCXRPNKRSA-N 0 0 153.141 0.631 10 30 ACEERN O/N=C1/CCCC[C@H]1NO 100259160 169313945 /nfs/dbraw/zinc/31/39/45/169313945.db2.gz CQKSYWLHHUXDGY-JVMJCINISA-N 0 0 144.174 0.738 10 30 ACEERN O/N=C1/CCSC1 15022738 169314118 /nfs/dbraw/zinc/31/41/18/169314118.db2.gz DWWREQRWOXEVGY-PLNGDYQASA-N 0 0 117.173 0.954 10 30 ACEERN O/N=C/c1ccnc(/C=N/O)c1 91363880 169314138 /nfs/dbraw/zinc/31/41/38/169314138.db2.gz QEBAKUDDWKSFCV-LUZURFALSA-N 0 0 165.152 0.698 10 30 ACEERN O/N=C1/CO[C@@H]2C[C@@H](O)CC[C@@H]12 222404714 169314306 /nfs/dbraw/zinc/31/43/06/169314306.db2.gz FYGKUSWMKUVGGH-LZUCZQHESA-N 0 0 171.196 0.376 10 30 ACEERN O/N=C/C1=CCCOC1 28247726 169314337 /nfs/dbraw/zinc/31/43/37/169314337.db2.gz DSQLDURTQNEHJO-QPJJXVBHSA-N 0 0 127.143 0.793 10 30 in-vitro ACEERN O/N=C/C1=C[NH2+]C=CC1 100104283 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343995956 /nfs/dbraw/zinc/99/59/56/343995956.db2.gz DJSTVAGEAPNZAE-UHFFFAOYSA-N 0 0 144.155 0.262 10 30 ACEERN C=CC[C@H](O)C1(O)CC1 139811897 343996232 /nfs/dbraw/zinc/99/62/32/343996232.db2.gz NTOVLIAJPHQMCS-LURJTMIESA-N 0 0 128.171 0.448 10 30 ACEERN COC(=O)[C@H](C=O)C1CC1 139828155 343996346 /nfs/dbraw/zinc/99/63/46/343996346.db2.gz JGNGDWDHTUVQIJ-ZCFIWIBFSA-N 0 0 142.154 0.385 10 30 ACEERN COC(=O)c1cnc(N)c(C#N)c1 139794186 343996348 /nfs/dbraw/zinc/99/63/48/343996348.db2.gz QLNFTTYJNDCOEP-UHFFFAOYSA-N 0 0 177.163 0.322 10 30 ACEERN CN(C)c1ccccc1C(=O)NO 139913550 343996889 /nfs/dbraw/zinc/99/68/89/343996889.db2.gz BILLDPRNKGEVNI-UHFFFAOYSA-N 0 0 180.207 0.872 10 30 ACEERN CC[C@@H](C#N)NN(C)C 139993080 343997353 /nfs/dbraw/zinc/99/73/53/343997353.db2.gz BEGHIMHGMGDLIY-LURJTMIESA-N 0 0 127.191 0.355 10 30 ACEERN CC[C@H](C#N)NN(C)C 139993231 343997492 /nfs/dbraw/zinc/99/74/92/343997492.db2.gz BEGHIMHGMGDLIY-ZCFIWIBFSA-N 0 0 127.191 0.355 10 30 ACEERN N#CC1C2C3OC3C3C(C#N)C3C12 140055204 343997811 /nfs/dbraw/zinc/99/78/11/343997811.db2.gz YQHFRSUFZZTTSR-YTAQVTJYSA-N 0 0 172.187 0.539 10 30 ACEERN C[C@H]1COC[C@H](C)N1CC=O 140034489 343997924 /nfs/dbraw/zinc/99/79/24/343997924.db2.gz IMGZORUEZWBXHG-YUMQZZPRSA-N 0 0 157.213 0.295 10 30 ACEERN C[C@H]1COC[C@@H](C)N1CC=O 140034340 343997927 /nfs/dbraw/zinc/99/79/27/343997927.db2.gz IMGZORUEZWBXHG-OCAPTIKFSA-N 0 0 157.213 0.295 10 30 ACEERN CCCC(=NCC(=O)OC)NC#N 140057764 343997984 /nfs/dbraw/zinc/99/79/84/343997984.db2.gz CFZYSFFEBWYXTB-UHFFFAOYSA-N 0 0 183.211 0.429 10 30 ACEERN C[C@@H]1COC[C@@H](C)N1CC=O 140034202 343997990 /nfs/dbraw/zinc/99/79/90/343997990.db2.gz IMGZORUEZWBXHG-HTQZYQBOSA-N 0 0 157.213 0.295 10 30 ACEERN N#C[C@@H]1[C@H]2[C@@H]3O[C@@H]3[C@H]3[C@H](C#N)[C@H]3[C@@H]12 140055060 343997998 /nfs/dbraw/zinc/99/79/98/343997998.db2.gz YQHFRSUFZZTTSR-DIFVBRHUSA-N 0 0 172.187 0.539 10 30 ACEERN CCOC(=O)C1=CCCC1=O 140184242 343998525 /nfs/dbraw/zinc/99/85/25/343998525.db2.gz YBEUXWGGKSZODV-UHFFFAOYSA-N 0 0 154.165 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/nfs/dbraw/zinc/01/19/06/344011906.db2.gz DHVUHAYJEJFPHC-UHFFFAOYSA-N 0 0 139.198 0.782 10 30 ACEERN CNN=C(N)c1cccc(C)n1 142417247 344012681 /nfs/dbraw/zinc/01/26/81/344012681.db2.gz SRSYAEYWYOTQCB-UHFFFAOYSA-N 0 0 164.212 0.230 10 30 ACEERN C=CCn1cc(C(N)=O)cn1 142527317 344012965 /nfs/dbraw/zinc/01/29/65/344012965.db2.gz BYWMHBUUULXWKK-UHFFFAOYSA-N 0 0 151.169 0.168 10 30 ACEERN CC#C[C@](C)(O)[C@H](O)CC 142486505 344013043 /nfs/dbraw/zinc/01/30/43/344013043.db2.gz HOMFMTUEWBGOLK-SFYZADRCSA-N 0 0 142.198 0.532 10 30 ACEERN O=S(=O)(CCS)C(F)(F)F 142621987 344013314 /nfs/dbraw/zinc/01/33/14/344013314.db2.gz PTZMFKVDSYKXGW-UHFFFAOYSA-N 0 0 194.199 0.851 10 30 ACEERN Cc1nccnc1CC=O 142567653 344013389 /nfs/dbraw/zinc/01/33/89/344013389.db2.gz WQGQGQAIHDUSEY-UHFFFAOYSA-N 0 0 136.154 0.526 10 30 ACEERN C#CCCC[C@@H]1CCC(=O)NC1=O 142703899 344013952 /nfs/dbraw/zinc/01/39/52/344013952.db2.gz AHLDDANZVNABRE-MRVPVSSYSA-N 0 0 179.219 0.843 10 30 ACEERN C=C(C)CON1CC[NH2+]CC1 142702808 344014020 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142722429 344014471 /nfs/dbraw/zinc/01/44/71/344014471.db2.gz OUWUNKSLRNBGDP-JGVFFNPUSA-N 0 0 158.197 0.603 10 30 ACEERN CC(=O)N1CCC[C@@H]1CC#N 142767067 344014916 /nfs/dbraw/zinc/01/49/16/344014916.db2.gz RQTTZJRWHBWKMS-MRVPVSSYSA-N 0 0 152.197 0.911 10 30 ACEERN C#CCCCC(=O)NCCS 142934146 344015644 /nfs/dbraw/zinc/01/56/44/344015644.db2.gz BVBYTWPAEPRZOS-UHFFFAOYSA-N 0 0 171.265 0.836 10 30 ACEERN O=C1/C(=N\O)CC/C1=N\O 142945030 344015687 /nfs/dbraw/zinc/01/56/87/344015687.db2.gz HELXNKLADADCQF-UCZKPGLMSA-N 0 0 142.114 0.010 10 30 ACEERN N/N=C/c1ncccc1O 143011431 344016099 /nfs/dbraw/zinc/01/60/99/344016099.db2.gz UYEZRPUWZTZOQA-RUDMXATFSA-N 0 0 137.142 0.080 10 30 ACEERN C=C(C)CNC#N 143018464 344016361 /nfs/dbraw/zinc/01/63/61/344016361.db2.gz SAOXKXWQYCZKFZ-UHFFFAOYSA-N 0 0 96.133 0.633 10 30 ACEERN CC(=O)OCC#CC#CCOC(C)=O 143187676 344017281 /nfs/dbraw/zinc/01/72/81/344017281.db2.gz ZGRFQTAAHBYBSQ-UHFFFAOYSA-N 0 0 194.186 0.119 10 30 ACEERN COC(C)(C)C/C(N)=N/O 143223073 344017872 /nfs/dbraw/zinc/01/78/72/344017872.db2.gz NOQZTHQCPOERNG-UHFFFAOYSA-N 0 0 146.190 0.548 10 30 ACEERN N#Cc1cc(F)cc(C(N)=O)c1 143264872 344017874 /nfs/dbraw/zinc/01/78/74/344017874.db2.gz QNPMWTXQQSWIHE-UHFFFAOYSA-N 0 0 164.139 0.796 10 30 ACEERN CCOC(=O)C/C(=C/N(C)C)C(C)=O 143256578 344018031 /nfs/dbraw/zinc/01/80/31/344018031.db2.gz OHIPIFARNFRYCB-CLFYSBASSA-N 0 0 199.250 0.974 10 30 ACEERN C=CCn1cc(C)[nH]c1=O 143450108 344019227 /nfs/dbraw/zinc/01/92/27/344019227.db2.gz VTCUBNWTKBFDMH-UHFFFAOYSA-N 0 0 138.170 0.671 10 30 ACEERN Cc1cnn(C)c1CC#N 143448438 344019400 /nfs/dbraw/zinc/01/94/00/344019400.db2.gz XIVWVNGSCFTFHP-UHFFFAOYSA-N 0 0 135.170 0.795 10 30 ACEERN CC#CCNC(=O)CC 143455837 344019514 /nfs/dbraw/zinc/01/95/14/344019514.db2.gz IVYDRDHUTLYVTB-UHFFFAOYSA-N 0 0 125.171 0.536 10 30 ACEERN COCC[C@@H](C=O)C(=O)OC 143530876 344019853 /nfs/dbraw/zinc/01/98/53/344019853.db2.gz UIAIBFLHGLCCCC-LURJTMIESA-N 0 0 160.169 0.011 10 30 ACEERN COCC[C@H](C=O)C(=O)OC 143531062 344020050 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OCCC#Cc1ncnc2[nH]ccc12 585144406 346757921 /nfs/dbraw/zinc/75/79/21/346757921.db2.gz NDLBOMOENFPHQD-UHFFFAOYSA-N 0 0 187.202 0.643 10 30 ACEERN OCCC#Cc1cc2c(nn1)CCC2 585144262 346757925 /nfs/dbraw/zinc/75/79/25/346757925.db2.gz HEMSIBVSJJYYCY-UHFFFAOYSA-N 0 0 188.230 0.699 10 30 ACEERN CCc1ncnc(C#C[C@@H](C)O)c1F 585144418 346757944 /nfs/dbraw/zinc/75/79/44/346757944.db2.gz OATXQIKBASPLCX-SSDOTTSWSA-N 0 0 194.209 0.910 10 30 ACEERN C#Cc1nccn2nccc12 585144510 346757952 /nfs/dbraw/zinc/75/79/52/346757952.db2.gz UGGKROPOOHKXOM-UHFFFAOYSA-N 0 0 143.149 0.711 10 30 ACEERN OCCC#Cc1ncccc1F 585144293 346757971 /nfs/dbraw/zinc/75/79/71/346757971.db2.gz JGLXNQGGSNXEMM-UHFFFAOYSA-N 0 0 165.167 0.955 10 30 ACEERN Cc1nccc(C#C[C@@H](C)O)n1 585144316 346757984 /nfs/dbraw/zinc/75/79/84/346757984.db2.gz KRIGVLHBMHUABX-SSDOTTSWSA-N 0 0 162.192 0.517 10 30 ACEERN Cc1cc(C#C[C@@H](C)O)nc(C)n1 585144378 346757996 /nfs/dbraw/zinc/75/79/96/346757996.db2.gz MSFRMSGDWBXEQM-MRVPVSSYSA-N 0 0 176.219 0.826 10 30 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CCc1cc(C#CCO)ncn1 585144761 346758994 /nfs/dbraw/zinc/75/89/94/346758994.db2.gz CMGIIXYHEPLVAM-UHFFFAOYSA-N 0 0 162.192 0.383 10 30 ACEERN Cc1ccnc(C#CC(C)(C)O)n1 585144845 346759034 /nfs/dbraw/zinc/75/90/34/346759034.db2.gz JDNRPGHDVYVUIQ-UHFFFAOYSA-N 0 0 176.219 0.907 10 30 ACEERN [NH3+]CC#Cc1ncccc1C(=O)[O-] 585144847 346759040 /nfs/dbraw/zinc/75/90/40/346759040.db2.gz JFPNESVYGKDBJQ-UHFFFAOYSA-N 0 0 176.175 0.090 10 30 ACEERN OCC#Cc1cc(C2CC2)ncn1 585144793 346759071 /nfs/dbraw/zinc/75/90/71/346759071.db2.gz GDTIODJFPAEUBO-UHFFFAOYSA-N 0 0 174.203 0.698 10 30 ACEERN Cc1cc(C#CCO)ncc1F 585144805 346759077 /nfs/dbraw/zinc/75/90/77/346759077.db2.gz GTOSFAMFCOTVHW-UHFFFAOYSA-N 0 0 165.167 0.873 10 30 ACEERN Cc1cncc(C#CCCCO)n1 585144967 346759312 /nfs/dbraw/zinc/75/93/12/346759312.db2.gz QEVQJXZARXKZTP-UHFFFAOYSA-N 0 0 176.219 0.909 10 30 ACEERN CCc1cnc(C#CCO)nc1 585144997 346759331 /nfs/dbraw/zinc/75/93/31/346759331.db2.gz RMWDRUOTSPXLFK-UHFFFAOYSA-N 0 0 162.192 0.383 10 30 ACEERN 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596249996 346873927 /nfs/dbraw/zinc/87/39/27/346873927.db2.gz FBZLAWQRPJKSPU-UHFFFAOYSA-N 0 0 189.218 0.937 10 30 ACEERN CC1(F)CN(c2cc(C#N)cnn2)C1 596223156 346873953 /nfs/dbraw/zinc/87/39/53/346873953.db2.gz NCNIWMVWINRMAR-UHFFFAOYSA-N 0 0 192.197 0.896 10 30 ACEERN N#Cc1ccn(C[C@@H]2COCCO2)c1 596264589 346874530 /nfs/dbraw/zinc/87/45/30/346874530.db2.gz KGUBEQOYSVIBRP-SNVBAGLBSA-N 0 0 192.218 0.775 10 30 ACEERN N#Cc1ccn(C[C@H]2COCCO2)c1 596264587 346874539 /nfs/dbraw/zinc/87/45/39/346874539.db2.gz KGUBEQOYSVIBRP-JTQLQIEISA-N 0 0 192.218 0.775 10 30 ACEERN N#Cc1cnc(N[C@H]2C[C@H](O)C2)cn1 596555504 346878691 /nfs/dbraw/zinc/87/86/91/346878691.db2.gz GENKJRKWQHRFAM-FKQCQYRASA-N 0 0 190.206 0.283 10 30 ACEERN Cn1ncnc1N1CC[C@@](C)(C#N)C1 596531064 346878750 /nfs/dbraw/zinc/87/87/50/346878750.db2.gz HSEDYCYCQDZYCR-VIFPVBQESA-N 0 0 191.238 0.555 10 30 ACEERN Cn1ncnc1N1CC[C@](C)(C#N)C1 596531063 346878758 /nfs/dbraw/zinc/87/87/58/346878758.db2.gz HSEDYCYCQDZYCR-SECBINFHSA-N 0 0 191.238 0.555 10 30 ACEERN C[C@H]1CN(C(=O)[C@@H](C)CC#N)CCO1 596696190 346879104 /nfs/dbraw/zinc/87/91/04/346879104.db2.gz YFBNBKYVWAMYQO-IUCAKERBSA-N 0 0 196.250 0.783 10 30 ACEERN C[C@@H](CC#N)C(=O)Nc1ccncc1 596674546 346879181 /nfs/dbraw/zinc/87/91/81/346879181.db2.gz IEXWDWRIOPGGIQ-QMMMGPOBSA-N 0 0 189.218 0.992 10 30 ACEERN COC[C@H](C)NC(=O)[C@H](C)CC#N 596631291 346879194 /nfs/dbraw/zinc/87/91/94/346879194.db2.gz NMYDNYGPTZDLER-SFYZADRCSA-N 0 0 184.239 0.687 10 30 ACEERN C[C@H](CC#N)C(=O)N1CCC1 596672883 346879205 /nfs/dbraw/zinc/87/92/05/346879205.db2.gz DXFYKPATJPLVHD-SSDOTTSWSA-N 0 0 152.197 0.768 10 30 ACEERN C[C@H]1CN(C(=O)[C@H](C)CC#N)CCO1 596696186 346879283 /nfs/dbraw/zinc/87/92/83/346879283.db2.gz YFBNBKYVWAMYQO-BDAKNGLRSA-N 0 0 196.250 0.783 10 30 ACEERN COC[C@@H](C)NC(=O)[C@@H](C)CC#N 596631289 346879298 /nfs/dbraw/zinc/87/92/98/346879298.db2.gz NMYDNYGPTZDLER-JGVFFNPUSA-N 0 0 184.239 0.687 10 30 ACEERN COC[C@H](C)NC(=O)[C@@H](C)CC#N 596631299 346879314 /nfs/dbraw/zinc/87/93/14/346879314.db2.gz NMYDNYGPTZDLER-YUMQZZPRSA-N 0 0 184.239 0.687 10 30 ACEERN CCNC(=O)CC1(C#N)CCOCC1 596623735 346879337 /nfs/dbraw/zinc/87/93/37/346879337.db2.gz DRPRWERPDDPILU-UHFFFAOYSA-N 0 0 196.250 0.833 10 30 ACEERN C[C@@H]1CN(C(=O)[C@H](C)CC#N)CCO1 596696191 346879395 /nfs/dbraw/zinc/87/93/95/346879395.db2.gz YFBNBKYVWAMYQO-RKDXNWHRSA-N 0 0 196.250 0.783 10 30 ACEERN COC[C@@H](C)NC(=O)[C@H](C)CC#N 596631284 346879408 /nfs/dbraw/zinc/87/94/08/346879408.db2.gz NMYDNYGPTZDLER-HTQZYQBOSA-N 0 0 184.239 0.687 10 30 ACEERN C[C@@H](CC#N)C(=O)N1CCO[C@H](C)C1 596696188 346879417 /nfs/dbraw/zinc/87/94/17/346879417.db2.gz YFBNBKYVWAMYQO-DTWKUNHWSA-N 0 0 196.250 0.783 10 30 ACEERN C[C@@H](CC#N)C(=O)N1CCC1 596672884 346879467 /nfs/dbraw/zinc/87/94/67/346879467.db2.gz DXFYKPATJPLVHD-ZETCQYMHSA-N 0 0 152.197 0.768 10 30 ACEERN C[C@H](CC#N)C(=O)Nc1ccncc1 596674545 346879495 /nfs/dbraw/zinc/87/94/95/346879495.db2.gz IEXWDWRIOPGGIQ-MRVPVSSYSA-N 0 0 189.218 0.992 10 30 ACEERN CCCN(CCO)C(=O)[C@H](C)CC#N 596773451 346879784 /nfs/dbraw/zinc/87/97/84/346879784.db2.gz NWCQMEFBBZNAAP-SECBINFHSA-N 0 0 198.266 0.767 10 30 ACEERN C[C@@H](CC#N)C(=O)Nc1cn[nH]c1 596789331 346879820 /nfs/dbraw/zinc/87/98/20/346879820.db2.gz GBFAZPJJBOCBBG-LURJTMIESA-N 0 0 178.195 0.898 10 30 ACEERN C[C@@H](CC#N)C(=O)N[C@H](C)CO 596775789 346879844 /nfs/dbraw/zinc/87/98/44/346879844.db2.gz VPUCHKPSOQOCOC-NKWVEPMBSA-N 0 0 170.212 0.033 10 30 ACEERN C[C@H](O)CNC(=O)[C@@H](C)CC#N 596774189 346879855 /nfs/dbraw/zinc/87/98/55/346879855.db2.gz PFNQNIQBABYVQJ-BQBZGAKWSA-N 0 0 170.212 0.033 10 30 ACEERN CC[C@@H](CO)NC(=O)[C@H](C)CC#N 596764932 346879898 /nfs/dbraw/zinc/87/98/98/346879898.db2.gz JVVVYNRNHCGYSY-SFYZADRCSA-N 0 0 184.239 0.423 10 30 ACEERN COC(=O)CCNC(=O)[C@@H](C)CC#N 596722742 346879958 /nfs/dbraw/zinc/87/99/58/346879958.db2.gz LRQJGHKEIYULPT-ZETCQYMHSA-N 0 0 198.222 0.215 10 30 ACEERN COC(=O)CCNC(=O)[C@H](C)CC#N 596722741 346879979 /nfs/dbraw/zinc/87/99/79/346879979.db2.gz LRQJGHKEIYULPT-SSDOTTSWSA-N 0 0 198.222 0.215 10 30 ACEERN CC[C@@H](CO)NC(=O)[C@@H](C)CC#N 596764933 346879986 /nfs/dbraw/zinc/87/99/86/346879986.db2.gz JVVVYNRNHCGYSY-YUMQZZPRSA-N 0 0 184.239 0.423 10 30 ACEERN C[C@H](CC#N)C(=O)N1CCC[C@@H](O)C1 596775576 346880090 /nfs/dbraw/zinc/88/00/90/346880090.db2.gz YAAFXQDQSDDWLD-RKDXNWHRSA-N 0 0 196.250 0.519 10 30 ACEERN CCN(CCO)C(=O)[C@H](C)CC#N 596774284 346880000 /nfs/dbraw/zinc/88/00/00/346880000.db2.gz QQIVMOIGXAPUTC-MRVPVSSYSA-N 0 0 184.239 0.377 10 30 ACEERN C[C@@H](CO)NC(=O)[C@@H](C)CC#N 596775788 346880006 /nfs/dbraw/zinc/88/00/06/346880006.db2.gz VPUCHKPSOQOCOC-BQBZGAKWSA-N 0 0 170.212 0.033 10 30 ACEERN COC(=O)CN(C)C(=O)[C@H](C)CC#N 596724621 346880010 /nfs/dbraw/zinc/88/00/10/346880010.db2.gz SNAOPUUALYDLHO-SSDOTTSWSA-N 0 0 198.222 0.168 10 30 ACEERN C[C@@H](CC#N)C(=O)N1CCC[C@@H](O)C1 596775574 346880015 /nfs/dbraw/zinc/88/00/15/346880015.db2.gz YAAFXQDQSDDWLD-DTWKUNHWSA-N 0 0 196.250 0.519 10 30 ACEERN C[C@H](CC#N)C(=O)N1CCC[C@H](O)C1 596775573 346880020 /nfs/dbraw/zinc/88/00/20/346880020.db2.gz YAAFXQDQSDDWLD-BDAKNGLRSA-N 0 0 196.250 0.519 10 30 ACEERN C[C@@H](CC#N)C(=O)N1CCC[C@H](O)C1 596775575 346880069 /nfs/dbraw/zinc/88/00/69/346880069.db2.gz YAAFXQDQSDDWLD-IUCAKERBSA-N 0 0 196.250 0.519 10 30 ACEERN C[C@H](O)CNC(=O)[C@H](C)CC#N 596774193 346880085 /nfs/dbraw/zinc/88/00/85/346880085.db2.gz PFNQNIQBABYVQJ-RQJHMYQMSA-N 0 0 170.212 0.033 10 30 ACEERN CCN(CCO)C(=O)[C@@H](C)CC#N 596774285 346880107 /nfs/dbraw/zinc/88/01/07/346880107.db2.gz QQIVMOIGXAPUTC-QMMMGPOBSA-N 0 0 184.239 0.377 10 30 ACEERN C[C@H](CC#N)C(=O)NCCCO 596767451 346880139 /nfs/dbraw/zinc/88/01/39/346880139.db2.gz XEICUISTXZBGGT-SSDOTTSWSA-N 0 0 170.212 0.035 10 30 ACEERN CC[C@H](CO)NC(=O)[C@@H](C)CC#N 596764931 346880161 /nfs/dbraw/zinc/88/01/61/346880161.db2.gz JVVVYNRNHCGYSY-JGVFFNPUSA-N 0 0 184.239 0.423 10 30 ACEERN COC(=O)[C@H](C)NC(=O)[C@@H](C)CC#N 596717240 346880194 /nfs/dbraw/zinc/88/01/94/346880194.db2.gz GSCDQAMWPCCGMA-BQBZGAKWSA-N 0 0 198.222 0.214 10 30 ACEERN CC[C@H](CO)NC(=O)[C@H](C)CC#N 596764930 346880196 /nfs/dbraw/zinc/88/01/96/346880196.db2.gz JVVVYNRNHCGYSY-HTQZYQBOSA-N 0 0 184.239 0.423 10 30 ACEERN C[C@@H](O)CNC(=O)[C@H](C)CC#N 596774192 346880218 /nfs/dbraw/zinc/88/02/18/346880218.db2.gz PFNQNIQBABYVQJ-RNFRBKRXSA-N 0 0 170.212 0.033 10 30 ACEERN C[C@@H](CC#N)C(=O)NC[C@@H](C)O 596774191 346880225 /nfs/dbraw/zinc/88/02/25/346880225.db2.gz PFNQNIQBABYVQJ-NKWVEPMBSA-N 0 0 170.212 0.033 10 30 ACEERN C[C@@H](CC#N)C(=O)NCCCO 596767452 346880248 /nfs/dbraw/zinc/88/02/48/346880248.db2.gz XEICUISTXZBGGT-ZETCQYMHSA-N 0 0 170.212 0.035 10 30 ACEERN C[C@@H](CC#N)C(=O)Nc1cnn(C)c1 596782628 346880251 /nfs/dbraw/zinc/88/02/51/346880251.db2.gz AMSWKAPLQOXYMJ-ZETCQYMHSA-N 0 0 192.222 0.908 10 30 ACEERN CCCN(CCO)C(=O)[C@@H](C)CC#N 596773452 346880254 /nfs/dbraw/zinc/88/02/54/346880254.db2.gz NWCQMEFBBZNAAP-VIFPVBQESA-N 0 0 198.266 0.767 10 30 ACEERN C[C@H](CC#N)C(=O)Nc1cnn(C)c1 596782627 346880266 /nfs/dbraw/zinc/88/02/66/346880266.db2.gz AMSWKAPLQOXYMJ-SSDOTTSWSA-N 0 0 192.222 0.908 10 30 ACEERN C[C@@H](CO)NC(=O)[C@H](C)CC#N 596775791 346880279 /nfs/dbraw/zinc/88/02/79/346880279.db2.gz VPUCHKPSOQOCOC-RQJHMYQMSA-N 0 0 170.212 0.033 10 30 ACEERN COC(=O)CN(C)C(=O)[C@@H](C)CC#N 596724622 346880282 /nfs/dbraw/zinc/88/02/82/346880282.db2.gz SNAOPUUALYDLHO-ZETCQYMHSA-N 0 0 198.222 0.168 10 30 ACEERN C[C@H](CO)NC(=O)[C@H](C)CC#N 596775790 346880294 /nfs/dbraw/zinc/88/02/94/346880294.db2.gz VPUCHKPSOQOCOC-RNFRBKRXSA-N 0 0 170.212 0.033 10 30 ACEERN COC(=O)[C@H](C)NC(=O)[C@H](C)CC#N 596717359 346880299 /nfs/dbraw/zinc/88/02/99/346880299.db2.gz GSCDQAMWPCCGMA-RQJHMYQMSA-N 0 0 198.222 0.214 10 30 ACEERN C[C@H](CC#N)C(=O)Nc1cn[nH]c1 596789333 346880320 /nfs/dbraw/zinc/88/03/20/346880320.db2.gz GBFAZPJJBOCBBG-ZCFIWIBFSA-N 0 0 178.195 0.898 10 30 ACEERN CCOC(=O)CNC(=O)[C@@H](C)CC#N 596844017 346880494 /nfs/dbraw/zinc/88/04/94/346880494.db2.gz XKUPTYJSBJDKCU-ZETCQYMHSA-N 0 0 198.222 0.215 10 30 ACEERN COCCN(C)C(=O)[C@@H](C)CC#N 596870945 346880530 /nfs/dbraw/zinc/88/05/30/346880530.db2.gz CIHPUVXANMBNOQ-QMMMGPOBSA-N 0 0 184.239 0.641 10 30 ACEERN COCCN(C)C(=O)[C@H](C)CC#N 596870944 346880540 /nfs/dbraw/zinc/88/05/40/346880540.db2.gz CIHPUVXANMBNOQ-MRVPVSSYSA-N 0 0 184.239 0.641 10 30 ACEERN CCN(CC#N)C(=O)[C@@H](C)CC#N 596915909 346880552 /nfs/dbraw/zinc/88/05/52/346880552.db2.gz CZMZRPXXZPLJTP-QMMMGPOBSA-N 0 0 179.223 0.908 10 30 ACEERN CCOC(=O)CNC(=O)[C@H](C)CC#N 596844016 346880556 /nfs/dbraw/zinc/88/05/56/346880556.db2.gz XKUPTYJSBJDKCU-SSDOTTSWSA-N 0 0 198.222 0.215 10 30 ACEERN CCOCCNC(=O)[C@H](C)CC#N 596829163 346880619 /nfs/dbraw/zinc/88/06/19/346880619.db2.gz JUERESFYKSUVFX-MRVPVSSYSA-N 0 0 184.239 0.689 10 30 ACEERN CCN(CC#N)C(=O)[C@H](C)CC#N 596915907 346880633 /nfs/dbraw/zinc/88/06/33/346880633.db2.gz CZMZRPXXZPLJTP-MRVPVSSYSA-N 0 0 179.223 0.908 10 30 ACEERN C[C@@H](CC#N)C(=O)N(C)CCC#N 596912418 346880673 /nfs/dbraw/zinc/88/06/73/346880673.db2.gz ONHLPPWYMHUWGO-QMMMGPOBSA-N 0 0 179.223 0.908 10 30 ACEERN C[C@H](CC#N)C(=O)N(C)CCC#N 596912417 346880765 /nfs/dbraw/zinc/88/07/65/346880765.db2.gz ONHLPPWYMHUWGO-MRVPVSSYSA-N 0 0 179.223 0.908 10 30 ACEERN C[C@@H](CC#N)C(=O)NCc1cc[nH]n1 596802969 346880787 /nfs/dbraw/zinc/88/07/87/346880787.db2.gz ZJDGASCYVRATDQ-ZETCQYMHSA-N 0 0 192.222 0.576 10 30 ACEERN C[C@H](CC#N)C(=O)NCc1cc[nH]n1 596802968 346880838 /nfs/dbraw/zinc/88/08/38/346880838.db2.gz ZJDGASCYVRATDQ-SSDOTTSWSA-N 0 0 192.222 0.576 10 30 ACEERN CCOCCNC(=O)[C@@H](C)CC#N 596829164 346880873 /nfs/dbraw/zinc/88/08/73/346880873.db2.gz JUERESFYKSUVFX-QMMMGPOBSA-N 0 0 184.239 0.689 10 30 ACEERN CCOC1(C(=O)N[C@@H](C)C#N)CCC1 596968961 346881194 /nfs/dbraw/zinc/88/11/94/346881194.db2.gz USBOTRQXILEOFB-QMMMGPOBSA-N 0 0 196.250 0.974 10 30 ACEERN CO[C@@H](C(=O)N[C@H](C)C#N)C1CCC1 596967356 346881215 /nfs/dbraw/zinc/88/12/15/346881215.db2.gz GUFXKMMUEBLQMM-VXNVDRBHSA-N 0 0 196.250 0.830 10 30 ACEERN CCn1cnc(C(=O)N[C@H](C)C#N)c1 596967049 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