smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC#CCOC 2563326 533049457 /nfs/dbraw/zinc/04/94/57/533049457.db2.gz YFUQYYGBJJCAPR-UHFFFAOYSA-N 0 0 114.144 0.283 50 30 ACEARN CC(=O)N1CCSC[C@@H]1C#N 259771116 534801992 /nfs/dbraw/zinc/80/19/92/534801992.db2.gz AIDWVBZVZROJIL-ZETCQYMHSA-N 0 0 170.237 0.474 50 30 ACEARN CN1CCOc2cc(C#N)cnc21 20230934 536446292 /nfs/dbraw/zinc/44/62/92/536446292.db2.gz VLSVLSBIHZDQTF-UHFFFAOYSA-N 0 0 175.191 0.782 50 30 in-vitro ACEARN COc1ccc2c(c1)OCC(=O)N2O 5733891 536994481 /nfs/dbraw/zinc/99/44/81/536994481.db2.gz AFMLVQPDSTZQOF-UHFFFAOYSA-N 0 0 195.174 0.810 50 30 in-vitro ACEARN C#CCNC(=O)c1cn2ccccc2n1 32819423 537788010 /nfs/dbraw/zinc/78/80/10/537788010.db2.gz GSNCLDIROSTOFC-UHFFFAOYSA-N 0 0 199.213 0.697 50 30 ACEARN CC[C@H](O)CS 32210319 537788762 /nfs/dbraw/zinc/78/87/62/537788762.db2.gz KUODZPPJVMDYTK-BYPYZUCNSA-N 0 0 106.190 0.687 50 30 ACEARN CC[C@@H](O)CS 32210314 537790177 /nfs/dbraw/zinc/79/01/77/537790177.db2.gz KUODZPPJVMDYTK-SCSAIBSYSA-N 0 0 106.190 0.687 50 30 ACEARN CCOC(=O)[C@]1(C)CC(=O)C=CO1 34380829 537791565 /nfs/dbraw/zinc/79/15/65/537791565.db2.gz NHLRCCGSQOIUOW-VIFPVBQESA-N 0 0 184.191 0.811 50 30 ACEARN CCOC(=O)[C@@]1(C)CC(=O)C=CO1 34380830 537793945 /nfs/dbraw/zinc/79/39/45/537793945.db2.gz NHLRCCGSQOIUOW-SECBINFHSA-N 0 0 184.191 0.811 50 30 ACEARN N#C[C@H]1C[NH2+]CC12CC(C(=O)[O-])C2 685944831 537812062 /nfs/dbraw/zinc/81/20/62/537812062.db2.gz BLMGNDGADNHVHS-CRMOQAEOSA-N 0 0 180.207 0.210 50 30 ACEARN N#C[C@@H]1C[NH2+]CC12CC(C(=O)[O-])C2 685944832 537814604 /nfs/dbraw/zinc/81/46/04/537814604.db2.gz BLMGNDGADNHVHS-KDIYEYIXSA-N 0 0 180.207 0.210 50 30 ACEARN C[C@H](C#N)n1cnc(N)c1 685951076 537831498 /nfs/dbraw/zinc/83/14/98/537831498.db2.gz HYUZZFNDAJESDL-RXMQYKEDSA-N 0 0 136.158 0.550 50 30 ACEARN C#CCOCCCO 38220124 537831538 /nfs/dbraw/zinc/83/15/38/537831538.db2.gz VSVSRNTZDSTNLP-UHFFFAOYSA-N 0 0 114.144 0.019 50 30 ACEARN CC[C@@H](C#N)n1cnc(N)c1 685951304 537831961 /nfs/dbraw/zinc/83/19/61/537831961.db2.gz ZABXYJYGFUBOTH-LURJTMIESA-N 0 0 150.185 0.940 50 30 ACEARN CC[C@H](C#N)n1cnc(N)c1 685951305 537832210 /nfs/dbraw/zinc/83/22/10/537832210.db2.gz ZABXYJYGFUBOTH-ZCFIWIBFSA-N 0 0 150.185 0.940 50 30 ACEARN C[C@@H](C#N)n1cnc(N)c1 685951078 537832857 /nfs/dbraw/zinc/83/28/57/537832857.db2.gz HYUZZFNDAJESDL-YFKPBYRVSA-N 0 0 136.158 0.550 50 30 ACEARN CC[C@H](C#N)n1ncc(N)n1 685951134 537833099 /nfs/dbraw/zinc/83/30/99/537833099.db2.gz MBCBAAJUNNODTP-RXMQYKEDSA-N 0 0 151.173 0.335 50 30 ACEARN C#CCNC(=O)Cc1c(C)noc1C 39969255 537833146 /nfs/dbraw/zinc/83/31/46/537833146.db2.gz AYQALYLZMDCPID-UHFFFAOYSA-N 0 0 192.218 0.583 50 30 ACEARN CC[C@@H](C#N)n1ncc(N)n1 685951136 537833341 /nfs/dbraw/zinc/83/33/41/537833341.db2.gz MBCBAAJUNNODTP-YFKPBYRVSA-N 0 0 151.173 0.335 50 30 ACEARN N#CCCCn1cnc(N)c1 685951281 537833478 /nfs/dbraw/zinc/83/34/78/537833478.db2.gz VRIZPKNJROYWTI-UHFFFAOYSA-N 0 0 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BQTLMNTUXAFZCN-HTRCEHHLSA-N 0 0 174.196 0.353 50 30 ACEARN CCOC(=O)[C@@H]1O[C@@]1(C)COC 84324659 537910940 /nfs/dbraw/zinc/91/09/40/537910940.db2.gz BQTLMNTUXAFZCN-XPUUQOCRSA-N 0 0 174.196 0.353 50 30 ACEARN CCOC(=O)[C@@H]1O[C@]1(C)COC 84324654 537910964 /nfs/dbraw/zinc/91/09/64/537910964.db2.gz BQTLMNTUXAFZCN-POYBYMJQSA-N 0 0 174.196 0.353 50 30 ACEARN CCOC(=O)[C@H]1O[C@@]1(C)COC 84324656 537911324 /nfs/dbraw/zinc/91/13/24/537911324.db2.gz BQTLMNTUXAFZCN-SVRRBLITSA-N 0 0 174.196 0.353 50 30 ACEARN COC[C@]1(C)O[C@]1(C)C(=O)OC 85657708 537913038 /nfs/dbraw/zinc/91/30/38/537913038.db2.gz CVVNHZGVOVHVEQ-JGVFFNPUSA-N 0 0 174.196 0.353 50 30 ACEARN COC[C@]1(C)O[C@@]1(C)C(=O)OC 85657711 537913685 /nfs/dbraw/zinc/91/36/85/537913685.db2.gz CVVNHZGVOVHVEQ-YUMQZZPRSA-N 0 0 174.196 0.353 50 30 ACEARN COC[C@@]1(C)O[C@@]1(C)C(=O)OC 85657713 537913811 /nfs/dbraw/zinc/91/38/11/537913811.db2.gz CVVNHZGVOVHVEQ-SFYZADRCSA-N 0 0 174.196 0.353 50 30 ACEARN CO[C@@H](C#N)c1cnn(C)c1 85090843 537915125 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0.259 50 30 ACEARN O=C1C=COC12CCOCC2 675050642 538447652 /nfs/dbraw/zinc/44/76/52/538447652.db2.gz FODMPRWAYVURKH-UHFFFAOYSA-N 0 0 154.165 0.649 50 30 ACEARN CC[C@@](C)(C#N)C(N)=O 83598439 756976184 /nfs/dbraw/zinc/97/61/84/756976184.db2.gz UYTSIEFPLLPNDU-LURJTMIESA-N 0 0 126.159 0.412 50 30 ACEARN CC[C@](C)(C#N)C(N)=O 83598441 756976766 /nfs/dbraw/zinc/97/67/66/756976766.db2.gz UYTSIEFPLLPNDU-ZCFIWIBFSA-N 0 0 126.159 0.412 50 30 ACEARN CC[C@H](CC#N)[C@H]([NH3+])C(=O)[O-] 259512675 757043725 /nfs/dbraw/zinc/04/37/25/757043725.db2.gz CEYQMKLFOMLOEW-RITPCOANSA-N 0 0 156.185 0.338 50 30 ACEARN C=CCOc1nccn(C)c1=O 585652745 757254440 /nfs/dbraw/zinc/25/44/40/757254440.db2.gz UZVVKEFTVAZBPF-UHFFFAOYSA-N 0 0 166.180 0.345 50 30 ACEARN C=CCOc1ccc2nncn2n1 585652015 757256423 /nfs/dbraw/zinc/25/64/23/757256423.db2.gz UOLRWYMDORNVEY-UHFFFAOYSA-N 0 0 176.179 0.689 50 30 ACEARN O[C@@H](CF)CS 642886465 757282836 /nfs/dbraw/zinc/28/28/36/757282836.db2.gz UJIGCTAAMRRVMN-VKHMYHEASA-N 0 0 110.153 0.247 50 30 ACEARN C#CC(=O)NCc1nc(C)cc(C)n1 667439981 757291465 /nfs/dbraw/zinc/29/14/65/757291465.db2.gz WFRQCHASSJTZDD-UHFFFAOYSA-N 0 0 189.218 0.343 50 30 ACEARN C=CC(=O)N1CC(CC#N)C1 952881983 757568829 /nfs/dbraw/zinc/56/88/29/757568829.db2.gz SUCRWXXGICECHL-UHFFFAOYSA-N 0 0 150.181 0.544 50 30 ACEARN C=CC(=O)N1CCSC[C@H]1C#N 952879685 757571183 /nfs/dbraw/zinc/57/11/83/757571183.db2.gz KSTYLZCNJYTDEC-SSDOTTSWSA-N 0 0 182.248 0.640 50 30 ACEARN C=CC(=O)N1CCSC[C@@H]1C#N 952879692 757571507 /nfs/dbraw/zinc/57/15/07/757571507.db2.gz KSTYLZCNJYTDEC-ZETCQYMHSA-N 0 0 182.248 0.640 50 30 ACEARN N#C[C@@H]1CC(F)(F)CN1 104704662 573204719 /nfs/dbraw/zinc/20/47/19/573204719.db2.gz WUYQBXHBLXPWNV-BYPYZUCNSA-N 0 0 132.113 0.507 50 30 ACEARN C#C[C@H]1CC[C@H](C(=O)OC)NC1 238329021 573270282 /nfs/dbraw/zinc/27/02/82/573270282.db2.gz GWLGJHDGNFMINM-JGVFFNPUSA-N 0 0 167.208 0.161 50 30 ACEARN O=C[C@H]1C[C@@]12CCOC2 211630858 573298071 /nfs/dbraw/zinc/29/80/71/573298071.db2.gz XTKMNWFNYKEXLN-RNFRBKRXSA-N 0 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/nfs/dbraw/zinc/68/80/50/1169688050.db2.gz SKNJYNRQFUFRAJ-ONEGZZNKSA-N 0 0 183.143 0.438 50 30 ACEARN CN(C)C=NN=CN(C)C 254490671 566288137 /nfs/dbraw/zinc/28/81/37/566288137.db2.gz AYTAYKXVFZPRAF-UHFFFAOYSA-N 0 0 142.206 0.081 50 30 ACEARN C#CCC1(NC(=O)C=C)CCOCC1 1262556596 1170132577 /nfs/dbraw/zinc/13/25/77/1170132577.db2.gz VPPFWEUBYXAUKZ-UHFFFAOYSA-N 0 0 193.246 0.861 50 30 ACEARN C=CC(=O)N1CC(C)(C#N)C1 1335866765 1170363448 /nfs/dbraw/zinc/36/34/48/1170363448.db2.gz LANCUACQMOGMAV-UHFFFAOYSA-N 0 0 150.181 0.544 50 30 ACEARN CCc1cc(C(=O)NCC#N)nn1C 1342118587 1170443906 /nfs/dbraw/zinc/44/39/06/1170443906.db2.gz LDBDPAZIWXHXQF-UHFFFAOYSA-N 0 0 192.222 0.236 50 30 ACEARN N#CCC1(COC(=O)C2CC2)COC1 1345269249 1170470896 /nfs/dbraw/zinc/47/08/96/1170470896.db2.gz REEFSHAWUYFKTD-UHFFFAOYSA-N 0 0 195.218 0.870 50 30 ACEARN N#CCNC(=O)c1c(F)cncc1F 1442987940 1170566420 /nfs/dbraw/zinc/56/64/20/1170566420.db2.gz YLWKBHMZCWRCAD-UHFFFAOYSA-N 0 0 197.144 0.613 50 30 ACEARN N#CCNC(=O)c1ncccc1F 1546236504 1170651600 /nfs/dbraw/zinc/65/16/00/1170651600.db2.gz NGDUWLLCOBXNSH-UHFFFAOYSA-N 0 0 179.154 0.474 50 30 ACEARN CC1(C)CC(=O)C2=C(C1)NCC(=O)N2 200654 571683456 /nfs/dbraw/zinc/68/34/56/571683456.db2.gz WASPWCRJAFVBRD-UHFFFAOYSA-N 0 0 194.234 0.307 50 30 ACEARN CNc1c([N+](=O)[O-])cnc(N)c1C#N 22147277 571803241 /nfs/dbraw/zinc/80/32/41/571803241.db2.gz CPBGTUNZGDYNIQ-UHFFFAOYSA-N 0 0 193.166 0.485 50 30 ACEARN Cc1cccc(N/C(N)=N/O)n1 22016786 571806329 /nfs/dbraw/zinc/80/63/29/571806329.db2.gz HVYIRFOCBXNWTB-UHFFFAOYSA-N 0 0 166.184 0.506 50 30 ACEARN N#C[C@@H]1CCNC(=O)C1 206447374 571847129 /nfs/dbraw/zinc/84/71/29/571847129.db2.gz NWBMZPNEXFQYKO-RXMQYKEDSA-N 0 0 124.143 0.036 50 30 ACEARN C#CCCOC(N)=O 38457927 571848375 /nfs/dbraw/zinc/84/83/75/571848375.db2.gz DSBKZOWDJYPNQW-UHFFFAOYSA-N 0 0 113.116 0.105 50 30 ACEARN NC(=O)N=C1N=NN=N1 5834270 571851662 /nfs/dbraw/zinc/85/16/62/571851662.db2.gz IWHZFMYKLJYHMC-UHFFFAOYSA-N 0 0 126.079 0.254 50 30 ACEARN Cc1ccc(NC(N)=NC(N)=O)cc1 38826518 571858140 /nfs/dbraw/zinc/85/81/40/571858140.db2.gz FODKHECPYAUJID-UHFFFAOYSA-N 0 0 192.222 0.610 50 30 ACEARN Cc1cccc(NC(N)=NC(N)=O)c1 19300866 572184325 /nfs/dbraw/zinc/18/43/25/572184325.db2.gz WEXMLXANSOAURU-UHFFFAOYSA-N 0 0 192.222 0.610 50 30 ACEARN C#CC1(O)CSC1 307060247 572330194 /nfs/dbraw/zinc/33/01/94/572330194.db2.gz IUJJLFDHCMBGPX-UHFFFAOYSA-N 0 0 114.169 0.098 50 30 ACEARN O=C(Cc1ccoc1)NO 306605651 572416460 /nfs/dbraw/zinc/41/64/60/572416460.db2.gz QDQXTIAUHJLALP-UHFFFAOYSA-N 0 0 141.126 0.328 50 30 ACEARN N#CCCn1ncccc1=O 61403082 572446600 /nfs/dbraw/zinc/44/66/00/572446600.db2.gz KYPVCZXECRTCNL-UHFFFAOYSA-N 0 0 149.153 0.157 50 30 ACEARN C[C@H](CC#N)N1CCOCC1 48208926 572641255 /nfs/dbraw/zinc/64/12/55/572641255.db2.gz CRQAVGZAKHAIIV-MRVPVSSYSA-N 0 0 154.213 0.621 50 30 ACEARN Nc1ncc2c(n1)CCCC2=NO 307933664 572792751 /nfs/dbraw/zinc/79/27/51/572792751.db2.gz JUNJPHQJUHIBMI-UHFFFAOYSA-N 0 0 178.195 0.573 50 30 ACEARN COc1nn(C)cc1C#N 75085007 572807749 /nfs/dbraw/zinc/80/77/49/572807749.db2.gz BQEPKVGRUYBUKN-UHFFFAOYSA-N 0 0 137.142 0.300 50 30 ACEARN N#CCCC[C@H]([NH3+])C(=O)[O-] 104563981 573013946 /nfs/dbraw/zinc/01/39/46/573013946.db2.gz AAWKBLYYEHJYCW-YFKPBYRVSA-N 0 0 142.158 0.092 50 30 ACEARN C[C@@]1(C#N)CCNC1=O 104630224 573093192 /nfs/dbraw/zinc/09/31/92/573093192.db2.gz MXSTWOYDCTXDIV-LURJTMIESA-N 0 0 124.143 0.036 50 30 ACEARN C[C@]1(C#N)CCNC1=O 104630222 573095078 /nfs/dbraw/zinc/09/50/78/573095078.db2.gz MXSTWOYDCTXDIV-ZCFIWIBFSA-N 0 0 124.143 0.036 50 30 ACEARN N#Cc1cc(C#N)c([O-])cc1[O-] 257950261 573127785 /nfs/dbraw/zinc/12/77/85/573127785.db2.gz FPRQCDXOTPOQES-UHFFFAOYSA-N 0 0 160.132 0.841 50 30 ACEARN COC(=O)c1ccc(C=NN)cc1 308280183 573132597 /nfs/dbraw/zinc/13/25/97/573132597.db2.gz XLPHCRJDNQINRQ-UHFFFAOYSA-N 0 0 178.191 0.766 50 30 ACEARN C#C[C@@H]1CC[C@H](C(=O)OC)NC1 238327212 573266400 /nfs/dbraw/zinc/26/64/00/573266400.db2.gz GWLGJHDGNFMINM-HTQZYQBOSA-N 0 0 167.208 0.161 50 30 ACEARN O[C@H](CF)CS 642886464 573267521 /nfs/dbraw/zinc/26/75/21/573267521.db2.gz UJIGCTAAMRRVMN-GSVOUGTGSA-N 0 0 110.153 0.247 50 30 ACEARN CC(C)(C)OC(=O)N1CC(N)(C#N)C1 86161299 573278549 /nfs/dbraw/zinc/27/85/49/573278549.db2.gz BTLBBSVDHIWMDW-UHFFFAOYSA-N 0 0 197.238 0.458 50 30 ACEARN CC(C)C1=NOC(=O)C1 107217281 573408907 /nfs/dbraw/zinc/40/89/07/573408907.db2.gz HFEOSWXTUREPBP-UHFFFAOYSA-N 0 0 127.143 0.945 50 30 ACEARN O=C1CC(C2CC2)=NO1 107217159 573411113 /nfs/dbraw/zinc/41/11/13/573411113.db2.gz ZQNWHKVSUWIRPR-UHFFFAOYSA-N 0 0 125.127 0.699 50 30 in-vitro ACEARN N/C(=N/O)c1cc(N)ccc1F 83119242 573414332 /nfs/dbraw/zinc/41/43/32/573414332.db2.gz OGTOWKUXEWTHBQ-UHFFFAOYSA-N 0 0 169.159 0.502 50 30 ACEARN C#CC[C@]1(C(=O)OC)CCCN1 238394713 573435801 /nfs/dbraw/zinc/43/58/01/573435801.db2.gz IIMRGSYBSFCEGG-SECBINFHSA-N 0 0 167.208 0.305 50 30 ACEARN CC[C@@H](CC#N)[C@@H]([NH3+])C(=O)[O-] 259512672 573566857 /nfs/dbraw/zinc/56/68/57/573566857.db2.gz CEYQMKLFOMLOEW-NTSWFWBYSA-N 0 0 156.185 0.338 50 30 ACEARN CC[C@@H](CC#N)[C@H]([NH3+])C(=O)[O-] 259512677 573564112 /nfs/dbraw/zinc/56/41/12/573564112.db2.gz CEYQMKLFOMLOEW-WDSKDSINSA-N 0 0 156.185 0.338 50 30 ACEARN CC[C@H](CC#N)[C@@H]([NH3+])C(=O)[O-] 259512674 573564524 /nfs/dbraw/zinc/56/45/24/573564524.db2.gz CEYQMKLFOMLOEW-PHDIDXHHSA-N 0 0 156.185 0.338 50 30 ACEARN C=CCn1c(N)nc(C)cc1=O 238450869 573619962 /nfs/dbraw/zinc/61/99/62/573619962.db2.gz PTLYOLGWWFFXEE-UHFFFAOYSA-N 0 0 165.196 0.320 50 30 ACEARN Cc1nccc(C=NO)n1 254749891 573633331 /nfs/dbraw/zinc/63/33/31/573633331.db2.gz TUOSNYDPUOFVCD-UHFFFAOYSA-N 0 0 137.142 0.593 50 30 ACEARN NC(N)=NC(=O)c1cccc(Cl)c1 96746311 573641922 /nfs/dbraw/zinc/64/19/22/573641922.db2.gz NDVOQYWEZXEZCZ-UHFFFAOYSA-N 0 0 197.625 0.754 50 30 ACEARN CC1(C=O)CSC1 257865535 573752256 /nfs/dbraw/zinc/75/22/56/573752256.db2.gz WTGDTEZZCUWFSZ-UHFFFAOYSA-N 0 0 116.185 0.938 50 30 ACEARN C=CCCC(=O)NC 80086804 573882564 /nfs/dbraw/zinc/88/25/64/573882564.db2.gz WMSBZEVWAHDCGZ-UHFFFAOYSA-N 0 0 113.160 0.699 50 30 ACEARN CNC1=CCCCC1=O 104400456 573977609 /nfs/dbraw/zinc/97/76/09/573977609.db2.gz WDLOOXNSHGYRSN-UHFFFAOYSA-N 0 0 125.171 0.843 50 30 ACEARN C#C[C@H]1CC[C@@H](C(=O)OC)NC1 223780484 574035078 /nfs/dbraw/zinc/03/50/78/574035078.db2.gz GWLGJHDGNFMINM-YUMQZZPRSA-N 0 0 167.208 0.161 50 30 ACEARN CC(C)C=O 1866952 574411637 /nfs/dbraw/zinc/41/16/37/574411637.db2.gz AMIMRNSIRUDHCM-UHFFFAOYSA-N 0 0 72.107 0.841 50 30 endogenous,in-man ACEARN SCCS 59436273 574415331 /nfs/dbraw/zinc/41/53/31/574415331.db2.gz VYMPLPIFKRHAAC-UHFFFAOYSA-N 0 0 94.204 0.846 50 30 endogenous,in-man ACEARN CC(=O)/C(C)=N\NC(=S)N(C)C 670412557 486740260 /nfs/dbraw/zinc/74/02/60/486740260.db2.gz SBEDXXBAUIQKSX-YVMONPNESA-N 0 0 187.268 0.387 50 30 ACEARN CC(=NNC(N)N=O)c1ccccc1 670414927 486740739 /nfs/dbraw/zinc/74/07/39/486740739.db2.gz KYCDICZLJGQWGC-YRNVUSSQSA-N 0 0 192.222 0.914 50 30 ACEARN N#CCC(=O)NCc1cscn1 82626803 486820394 /nfs/dbraw/zinc/82/03/94/486820394.db2.gz VSFWNTAEZCDLPH-UHFFFAOYSA-N 0 0 181.220 0.673 50 30 ACEARN N#CC[C@@H](N)C(F)(F)F 84327431 486859415 /nfs/dbraw/zinc/85/94/15/486859415.db2.gz BIELTGROXOWDQO-GSVOUGTGSA-N 0 0 138.092 0.790 50 30 ACEARN N#CC[C@H](N)C(F)(F)F 84327429 486859484 /nfs/dbraw/zinc/85/94/84/486859484.db2.gz BIELTGROXOWDQO-VKHMYHEASA-N 0 0 138.092 0.790 50 30 ACEARN C=C(C)/C=N/NC(N)=S 104086566 486917879 /nfs/dbraw/zinc/91/78/79/486917879.db2.gz XUXBIAKXXCORAM-XVNBXDOJSA-N 0 0 143.215 0.382 50 30 ACEARN N#CC1=NOCC1 148177852 486958087 /nfs/dbraw/zinc/95/80/87/486958087.db2.gz HQNDSVJXFUFKEL-UHFFFAOYSA-N 0 0 96.089 0.286 50 30 ACEARN CS(=O)(=O)c1ccc(C#N)o1 205015231 487019791 /nfs/dbraw/zinc/01/97/91/487019791.db2.gz ZLKKTBRVIGSPJY-UHFFFAOYSA-N 0 0 171.177 0.555 50 30 ACEARN N#CCNc1ccc(C#N)nc1 757133098 582459472 /nfs/dbraw/zinc/45/94/72/582459472.db2.gz GXAZGCAMCLWCSD-UHFFFAOYSA-N 0 0 158.164 0.889 50 30 ACEARN O=C(Nn1cnnc1)C(F)(F)F 3164721 582508061 /nfs/dbraw/zinc/50/80/61/582508061.db2.gz YTBZSBHBBPVUID-UHFFFAOYSA-N 0 0 180.089 0.560 50 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0.998 50 30 ACEARN Cn1cnc(C#N)c1C=O 19053566 583351757 /nfs/dbraw/zinc/35/17/57/583351757.db2.gz FQPOKMQJCOETCR-UHFFFAOYSA-N 0 0 135.126 0.104 50 30 ACEARN CC(C)OCC/C(N)=N/O 19472079 583365716 /nfs/dbraw/zinc/36/57/16/583365716.db2.gz DNFUDOKMVJDBJF-UHFFFAOYSA-N 0 0 146.190 0.548 50 30 ACEARN C[C@@H](C#N)C1COC1 213666351 583459353 /nfs/dbraw/zinc/45/93/53/583459353.db2.gz JAWMBKLURIZFJC-YFKPBYRVSA-N 0 0 111.144 0.792 50 30 ACEARN C[C@H](C#N)C1COC1 213666407 583459662 /nfs/dbraw/zinc/45/96/62/583459662.db2.gz JAWMBKLURIZFJC-RXMQYKEDSA-N 0 0 111.144 0.792 50 30 ACEARN CN(C)c1cnc(C#N)cn1 39079880 490014242 /nfs/dbraw/zinc/01/42/42/490014242.db2.gz SOOIJJUGROUJPT-UHFFFAOYSA-N 0 0 148.169 0.414 50 30 in-vitro ACEARN CNC(=S)NN=C(C)C 39477799 490014353 /nfs/dbraw/zinc/01/43/53/490014353.db2.gz WVSUVWIWVARAIS-UHFFFAOYSA-N 0 0 145.231 0.476 50 30 ACEARN Cc1nn(CCO)cc1C#N 306519675 490123711 /nfs/dbraw/zinc/12/37/11/490123711.db2.gz JHAVGSJOKWLAOV-UHFFFAOYSA-N 0 0 151.169 0.056 50 30 ACEARN C=CCn1nc(C)n(C)c1=O 585652391 490158320 /nfs/dbraw/zinc/15/83/20/490158320.db2.gz ZGZKFDOQWYGBTD-UHFFFAOYSA-N 0 0 153.185 0.076 50 30 ACEARN N#Cc1c(N)ncc2c1CCOC2 82868428 491023023 /nfs/dbraw/zinc/02/30/23/491023023.db2.gz SXVBWEQACQSFIK-UHFFFAOYSA-N 0 0 175.191 0.608 50 30 ACEARN CN(C)c1cc(/C(N)=N\O)ccn1 19426297 491020993 /nfs/dbraw/zinc/02/09/93/491020993.db2.gz LJMUGRFUJLXJQD-UHFFFAOYSA-N 0 0 180.211 0.242 50 30 ACEARN CNC(=S)N(C)N=C(C)C 34183606 491021102 /nfs/dbraw/zinc/02/11/02/491021102.db2.gz RFKLTJVUZVHQDN-UHFFFAOYSA-N 0 0 159.258 0.818 50 30 ACEARN C/C=N/NC(=S)NC 60046779 491021290 /nfs/dbraw/zinc/02/12/90/491021290.db2.gz FXAHBMKTFOALBC-ZZXKWVIFSA-N 0 0 131.204 0.086 50 30 ACEARN CC#CCn1ncccc1=O 306998995 491057677 /nfs/dbraw/zinc/05/76/77/491057677.db2.gz YYNDNMMRGFMXJC-UHFFFAOYSA-N 0 0 148.165 0.267 50 30 ACEARN CCOC(C/C(N)=N\O)OCC 6350586 1188766459 /nfs/dbraw/zinc/76/64/59/1188766459.db2.gz LCJGPBJOMAWONL-UHFFFAOYSA-N 0 0 176.216 0.522 50 30 ACEARN C=C1CN(C#N)CC(=C)CN(C#N)C1 15778860 1188766555 /nfs/dbraw/zinc/76/65/55/1188766555.db2.gz VKEZVFAYSMQCHD-UHFFFAOYSA-N 0 0 188.234 0.679 50 30 ACEARN COCCOCCOCCC=O 82113188 1188776103 /nfs/dbraw/zinc/77/61/03/1188776103.db2.gz OBRBOVOZENLKGQ-UHFFFAOYSA-N 0 0 176.212 0.255 50 30 ACEARN Cn1c2c(cc(C#N)c1=O)CCC2 82673388 1188776811 /nfs/dbraw/zinc/77/68/11/1188776811.db2.gz SWMCYHMTUPNKSA-UHFFFAOYSA-N 0 0 174.203 0.746 50 30 ACEARN CS(=O)(=O)c1ccc(C#N)nc1 114092739 1188777979 /nfs/dbraw/zinc/77/79/79/1188777979.db2.gz WGTUUPXIIZIOLR-UHFFFAOYSA-N 0 0 182.204 0.357 50 30 ACEARN CCOC(=O)/C(Cl)=N/C 135935406 1188778515 /nfs/dbraw/zinc/77/85/15/1188778515.db2.gz WOEZHILUMYZCCV-DAXSKMNVSA-N 0 0 149.577 0.817 50 30 ACEARN C#Cc1cnc2c(c1)NC(=O)CO2 209837883 1188785476 /nfs/dbraw/zinc/78/54/76/1188785476.db2.gz XCYIASWVODNQCX-UHFFFAOYSA-N 0 0 174.159 0.394 50 30 ACEARN C#CCOC1COC1 606242884 1188824090 /nfs/dbraw/zinc/82/40/90/1188824090.db2.gz HFFLONOQLWXIGN-UHFFFAOYSA-N 0 0 112.128 0.035 50 30 ACEARN OCOCC#C[C@@H](O)c1ccccc1 22782532 697618936 /nfs/dbraw/zinc/61/89/36/697618936.db2.gz OKQHHCRYUKHIHW-LLVKDONJSA-N 0 0 192.214 0.690 50 30 ACEARN CC1=[N+]([O-])[C@H]2CCCC[C@@H]2N(O)C1=O 23114657 697619112 /nfs/dbraw/zinc/61/91/12/697619112.db2.gz HCIQWAQDKKPTED-YUMQZZPRSA-N 0 0 198.222 0.500 50 30 ACEARN C(#CC1CC1)CN1CCOCC1 22018386 697619188 /nfs/dbraw/zinc/61/91/88/697619188.db2.gz ZVDWXNXMVBGLHN-UHFFFAOYSA-N 0 0 165.236 0.732 50 30 ACEARN N#Cc1ncn(C[C@@H]2CCOC2)n1 57616896 697622661 /nfs/dbraw/zinc/62/26/61/697622661.db2.gz BTPZNUIFCXJWRT-ZETCQYMHSA-N 0 0 178.195 0.186 50 30 ACEARN N#Cc1ncn(C[C@H]2CCOC2)n1 57616901 697622720 /nfs/dbraw/zinc/62/27/20/697622720.db2.gz BTPZNUIFCXJWRT-SSDOTTSWSA-N 0 0 178.195 0.186 50 30 ACEARN N/C(=N/O)c1c([O-])cccc1F 86477178 697628904 /nfs/dbraw/zinc/62/89/04/697628904.db2.gz SEWXXVNSDGHSRT-UHFFFAOYSA-N 0 0 170.143 0.626 50 30 ACEARN Nc1ccccc1NC1=CC(=O)NC1 107525401 697634876 /nfs/dbraw/zinc/63/48/76/697634876.db2.gz MOFWTEMSJNKACI-QPEQYQDCSA-N 0 0 189.218 0.861 50 30 ACEARN C=CC[C@H](C(=O)[O-])[NH+](C)C 113893619 697636681 /nfs/dbraw/zinc/63/66/81/697636681.db2.gz BBNCGVJMVZHEFU-ZCFIWIBFSA-N 0 0 143.186 0.577 50 30 ACEARN N#CCCC[C@@H]([NH3+])C(=O)[O-] 165680637 697671118 /nfs/dbraw/zinc/67/11/18/697671118.db2.gz AAWKBLYYEHJYCW-RXMQYKEDSA-N 0 0 142.158 0.092 50 30 ACEARN N/C(=N\O)c1cccc(F)n1 165816634 697671313 /nfs/dbraw/zinc/67/13/13/697671313.db2.gz QAEUQUDKXIBBLL-UHFFFAOYSA-N 0 0 155.132 0.315 50 30 ACEARN C=C(C)COC(=O)c1cn(C)nn1 379412407 697887751 /nfs/dbraw/zinc/88/77/51/697887751.db2.gz KCGPXPKLJUKEHR-UHFFFAOYSA-N 0 0 181.195 0.548 50 30 ACEARN C#CCN1CCCC2(CC2)S1(=O)=O 725608437 698079051 /nfs/dbraw/zinc/07/90/51/698079051.db2.gz UKRHPDIKQRTXMP-UHFFFAOYSA-N 0 0 199.275 0.578 50 30 ACEARN N#Cc1cnc(N2CCOCC2)nc1 1391054 132179140 /nfs/dbraw/zinc/17/91/40/132179140.db2.gz KSMVRJLJJVGWSI-UHFFFAOYSA-N 0 0 190.206 0.185 50 30 in-vitro ACEARN O=C1COc2ccccc2N1O 4367876 132180174 /nfs/dbraw/zinc/18/01/74/132180174.db2.gz PTSQWRVYIPQDJA-UHFFFAOYSA-N 0 0 165.148 0.801 50 30 in-vitro ACEARN C[N@@H+]1CCCc2cc(C#N)c(=O)[n-]c21 8607848 132182332 /nfs/dbraw/zinc/18/23/32/132182332.db2.gz HWQGRSNNYLHZAF-UHFFFAOYSA-N 0 0 189.218 0.629 50 30 ACEARN N#Cc1cccnc1N1CCOCC1 19092693 132183220 /nfs/dbraw/zinc/18/32/20/132183220.db2.gz QCXHZQXRAOOEQL-UHFFFAOYSA-N 0 0 189.218 0.790 50 30 in-vitro ACEARN ON=C1CCN(c2ncccn2)CC1 19425166 132183997 /nfs/dbraw/zinc/18/39/97/132183997.db2.gz YWTUGIJQXWNURS-UHFFFAOYSA-N 0 0 192.222 0.907 50 30 ACEARN N#Cc1ccnc(N2CCOCC2)c1 19441526 132184053 /nfs/dbraw/zinc/18/40/53/132184053.db2.gz ZKBSABVDSSVALF-UHFFFAOYSA-N 0 0 189.218 0.790 50 30 in-vitro ACEARN N#Cc1ccc(N2CCOCC2)nc1 19804361 132184303 /nfs/dbraw/zinc/18/43/03/132184303.db2.gz MWMUIALBOFAVDT-UHFFFAOYSA-N 0 0 189.218 0.790 50 30 in-vitro ACEARN N#Cc1cccc(N2CCOCC2)n1 20230804 132184880 /nfs/dbraw/zinc/18/48/80/132184880.db2.gz WKDAOTSKEPJLCC-UHFFFAOYSA-N 0 0 189.218 0.790 50 30 in-vitro ACEARN N#Cc1nccnc1N1CCOCC1 32005306 132186427 /nfs/dbraw/zinc/18/64/27/132186427.db2.gz BXLNFJRCEBDZES-UHFFFAOYSA-N 0 0 190.206 0.185 50 30 ACEARN N#Cc1ccc(N2CCOCC2)cn1 39470955 132190175 /nfs/dbraw/zinc/19/01/75/132190175.db2.gz IZIOVIKPDZOZPI-UHFFFAOYSA-N 0 0 189.218 0.790 50 30 in-vitro ACEARN O=CCN1C(=O)COc2ccccc21 50129296 132191871 /nfs/dbraw/zinc/19/18/71/132191871.db2.gz UOOVJUTYTFJOCH-UHFFFAOYSA-N 0 0 191.186 0.611 50 30 in-vitro ACEARN C[C@H]1C[C@@H](C#N)NC(=S)N1 4555299 133418697 /nfs/dbraw/zinc/41/86/97/133418697.db2.gz XIEUHAYDBSUFFT-WHFBIAKZSA-N 0 0 155.226 0.135 50 30 ACEARN C[C@H]1C[C@H](C#N)NC(=S)N1 4555297 133418727 /nfs/dbraw/zinc/41/87/27/133418727.db2.gz XIEUHAYDBSUFFT-CRCLSJGQSA-N 0 0 155.226 0.135 50 30 ACEARN Cc1cc(C)n(CC(=O)NCC#N)n1 70162833 133419576 /nfs/dbraw/zinc/41/95/76/133419576.db2.gz PRVUITKQXXVMOG-UHFFFAOYSA-N 0 0 192.222 0.140 50 30 ACEARN N#C[C@@]12OCC[C@@H]1C2(F)F 407985899 133441598 /nfs/dbraw/zinc/44/15/98/133441598.db2.gz QXEUFJZNHZTJPU-CRCLSJGQSA-N 0 0 145.108 0.934 50 30 ACEARN CC(=NN)c1cnccn1 242614821 136418484 /nfs/dbraw/zinc/41/84/84/136418484.db2.gz PIJIICDDLHBJPF-UHFFFAOYSA-N 0 0 136.158 0.159 50 30 ACEARN Cn1nccc1NC(=O)CC#N 116193 342927213 /nfs/dbraw/zinc/92/72/13/342927213.db2.gz PLCGLAHMRXNJMY-UHFFFAOYSA-N 0 0 164.168 0.272 50 30 in-vitro ACEARN CC(C)NC(=O)CC#N 152958 342928542 /nfs/dbraw/zinc/92/85/42/342928542.db2.gz LOAHXFVORLJMML-UHFFFAOYSA-N 0 0 126.159 0.425 50 30 in-vitro ACEARN CC1=CC(=O)[C@@H](C)O1 164379 342930561 /nfs/dbraw/zinc/93/05/61/342930561.db2.gz ASOSVCXGWPDUGN-RXMQYKEDSA-N 0 0 112.128 0.878 50 30 endogenous,in-man ACEARN Cc1ncc(C#N)c(N)n1 165358 342930896 /nfs/dbraw/zinc/93/08/96/342930896.db2.gz YBPNIILOUYAGIF-UHFFFAOYSA-N 0 0 134.142 0.239 50 30 in-vitro ACEARN Cc1cc(N(C)C)c(C#N)c(N)n1 192637 342931299 /nfs/dbraw/zinc/93/12/99/342931299.db2.gz ZTOUFFDGAYTPDW-UHFFFAOYSA-N 0 0 176.223 0.910 50 30 ACEARN Cc1cc(N)n2nc(C)c(C#N)c2n1 208685 342931693 /nfs/dbraw/zinc/93/16/93/342931693.db2.gz LXUAELLLUOXWJM-UHFFFAOYSA-N 0 0 187.206 0.800 50 30 ACEARN Cc1cc(=O)[nH]c(C)c1C#N 297036 342932829 /nfs/dbraw/zinc/93/28/29/342932829.db2.gz OSLDZOOVQHCMAM-UHFFFAOYSA-N 0 0 148.165 0.863 50 30 in-vitro ACEARN CN(C)C=C1C(=O)CCCC1=O 1389288 342944636 /nfs/dbraw/zinc/94/46/36/342944636.db2.gz USUMAAZJCOVPIN-UHFFFAOYSA-N 0 0 167.208 0.754 50 30 in-vitro ACEARN N#C[C@@H](NC(N)=O)c1ccccc1 1431370 342945238 /nfs/dbraw/zinc/94/52/38/342945238.db2.gz KJVSTGRMABKZSS-MRVPVSSYSA-N 0 0 175.191 0.920 50 30 ACEARN CCc1noc(N)c1C#N 1556594 342946974 /nfs/dbraw/zinc/94/69/74/342946974.db2.gz HUMZBZPHPPOKLT-UHFFFAOYSA-N 0 0 137.142 0.691 50 30 ACEARN CN(C)CCC#N 1555372 342947004 /nfs/dbraw/zinc/94/70/04/342947004.db2.gz MTPJEFOSTIKRSS-UHFFFAOYSA-N 0 0 98.149 0.462 50 30 in-vitro ACEARN CC(=O)/C=C/N1CCOCC1 1571598 342948197 /nfs/dbraw/zinc/94/81/97/342948197.db2.gz XCWAJRMCPJDYBX-NSCUHMNNSA-N 0 0 155.197 0.421 50 30 in-vitro ACEARN CCCCOS(C)(=O)=O 1668573 342955977 /nfs/dbraw/zinc/95/59/77/342955977.db2.gz LFLBHTZRLVHUQC-UHFFFAOYSA-N 0 0 152.215 0.763 50 30 in-vitro ACEARN C=CCOC[C@H](C)OC[C@H](C)O 2002571 342965844 /nfs/dbraw/zinc/96/58/44/342965844.db2.gz PDCBTSVBFUQBNN-IUCAKERBSA-N 0 0 174.240 0.975 50 30 ACEARN C=CCOC[C@@H](C)OC[C@@H](C)O 2002574 342965848 /nfs/dbraw/zinc/96/58/48/342965848.db2.gz PDCBTSVBFUQBNN-RKDXNWHRSA-N 0 0 174.240 0.975 50 30 ACEARN Cc1ncoc1C#N 2004545 342966265 /nfs/dbraw/zinc/96/62/65/342966265.db2.gz JZSLPQXOLZCAME-UHFFFAOYSA-N 0 0 108.100 0.855 50 30 in-vitro ACEARN Cc1cc(C#N)nn1C 2537516 342975436 /nfs/dbraw/zinc/97/54/36/342975436.db2.gz QJTFMFKUXJQSAO-UHFFFAOYSA-N 0 0 121.143 0.600 50 30 ACEARN CCn1cc(N)c(C#N)n1 2538937 342975444 /nfs/dbraw/zinc/97/54/44/342975444.db2.gz RMHZHXMOBLALBC-UHFFFAOYSA-N 0 0 136.158 0.357 50 30 ACEARN Cc1ccn(CC#N)n1 2537500 342975403 /nfs/dbraw/zinc/97/54/03/342975403.db2.gz KJTZQQSHCZIVAL-UHFFFAOYSA-N 0 0 121.143 0.715 50 30 ACEARN Cc1nn(CC#N)cc1[N+](=O)[O-] 2537504 342975410 /nfs/dbraw/zinc/97/54/10/342975410.db2.gz SYQCRWHYOCTRFX-UHFFFAOYSA-N 0 0 166.140 0.623 50 30 ACEARN Cc1noc(CC=[N+](C)[O-])c1[N+](=O)[O-] 3118780 342980843 /nfs/dbraw/zinc/98/08/43/342980843.db2.gz FASQFLXHJDTWPR-RUDMXATFSA-N 0 0 199.166 0.645 50 30 ACEARN CC1=[N+]([O-])C(C)(C)[C@@H](C)N(O)C1=O 4337153 342990410 /nfs/dbraw/zinc/99/04/10/342990410.db2.gz VYSAKSKGZSGFMC-ZCFIWIBFSA-N 0 0 186.211 0.356 50 30 ACEARN Cc1cc(=O)n(C)c(/N=C/N(C)C)n1 4084551 342986933 /nfs/dbraw/zinc/98/69/33/342986933.db2.gz DHVYKHHGJQNMCS-UXBLZVDNSA-N 0 0 194.238 0.310 50 30 ACEARN CCC1=C(C(=O)OC)C(=O)[C@@H](C)O1 4284682 342990089 /nfs/dbraw/zinc/99/00/89/342990089.db2.gz RNFRVBXZWXNWNF-RXMQYKEDSA-N 0 0 184.191 0.811 50 30 in-vitro ACEARN Cc1[nH]nc(N)c1C#N 4353708 342991143 /nfs/dbraw/zinc/99/11/43/342991143.db2.gz CRRHJAMDQMQGKG-UHFFFAOYSA-N 0 0 122.131 0.172 50 30 in-vitro ACEARN C[C@H]1CO[S@](=O)O1 4803081 342995907 /nfs/dbraw/zinc/99/59/07/342995907.db2.gz SJHAYVFVKRXMKG-CLTAVNFZSA-N 0 0 122.145 0.000 50 30 in-vitro ACEARN CCCC(=O)NO 4809144 342996159 /nfs/dbraw/zinc/99/61/59/342996159.db2.gz CCBCHURBDSNSTJ-UHFFFAOYSA-N 0 0 103.121 0.292 50 30 ACEARN CC1=[N+]([O-])C(C)(C)[C@H](C)N(O)C1=O 4337154 342990458 /nfs/dbraw/zinc/99/04/58/342990458.db2.gz VYSAKSKGZSGFMC-LURJTMIESA-N 0 0 186.211 0.356 50 30 ACEARN CC/C=N/NC(N)=S 5447671 343003114 /nfs/dbraw/zinc/00/31/14/343003114.db2.gz SREKQYKLPZJBJG-ZZXKWVIFSA-N 0 0 131.204 0.215 50 30 ACEARN Cc1cccc(C)c1NC(N)N=N 6523127 343015169 /nfs/dbraw/zinc/01/51/69/343015169.db2.gz UYMFDUGVQORMFR-UHFFFAOYSA-N 0 0 178.239 0.713 50 30 ACEARN NC(=S)NN=Cc1ccncc1 8579351 343019015 /nfs/dbraw/zinc/01/90/15/343019015.db2.gz QTSJJDIDTYFLFC-UHFFFAOYSA-N 0 0 180.236 0.249 50 30 ACEARN Cc1cc(C)c(C#N)c(=O)[nH]1 8615639 343019021 /nfs/dbraw/zinc/01/90/21/343019021.db2.gz OCYMJCILWYHKAU-UHFFFAOYSA-N 0 0 148.165 0.863 50 30 in-vitro ACEARN Cc1nc(CC#N)no1 9596237 343021779 /nfs/dbraw/zinc/02/17/79/343021779.db2.gz WHRPQCILPFDUQL-UHFFFAOYSA-N 0 0 123.115 0.444 50 30 in-vitro ACEARN Cc1nn(C)c(C)c1/C(N)=N/O 12395055 343029579 /nfs/dbraw/zinc/02/95/79/343029579.db2.gz OEDVGDAQVSJSQY-UHFFFAOYSA-N 0 0 168.200 0.131 50 30 ACEARN CN(C)/C=C/C(=O)c1ccn(C)n1 12395007 343029582 /nfs/dbraw/zinc/02/95/82/343029582.db2.gz YCDSXHCGHXKDJR-AATRIKPKSA-N 0 0 179.223 0.678 50 30 ACEARN CCn1nc(C)c(C)c(C#N)c1=O 12950522 343032427 /nfs/dbraw/zinc/03/24/27/343032427.db2.gz RVTNTBDCYOMKTL-UHFFFAOYSA-N 0 0 177.207 0.752 50 30 ACEARN Cc1csc(C/C(N)=N/O)n1 13097523 343033011 /nfs/dbraw/zinc/03/30/11/343033011.db2.gz WHPVEWYQDWITBW-UHFFFAOYSA-N 0 0 171.225 0.740 50 30 in-vitro ACEARN CNC(=S)N/N=C/c1ccco1 13655957 343036909 /nfs/dbraw/zinc/03/69/09/343036909.db2.gz HYXWOVSEEKCMOC-WEVVVXLNSA-N 0 0 183.236 0.707 50 30 ACEARN N#CCC(C#N)CC#N 14679823 343039912 /nfs/dbraw/zinc/03/99/12/343039912.db2.gz MNAMONWYCZEPTE-UHFFFAOYSA-N 0 0 119.127 0.954 50 30 in-vitro ACEARN C[C@H]1CN(C[C@H]2CO2)C[C@@H](C)O1 17299906 343046466 /nfs/dbraw/zinc/04/64/66/343046466.db2.gz XSNUGTDPHXUKCZ-YIZRAAEISA-N 0 0 171.240 0.494 50 30 ACEARN C[C@H]1CN(C[C@@H]2CO2)C[C@@H](C)O1 17299902 343046482 /nfs/dbraw/zinc/04/64/82/343046482.db2.gz XSNUGTDPHXUKCZ-HRDYMLBCSA-N 0 0 171.240 0.494 50 30 ACEARN Cc1cc(C)c(/C(N)=N/O)c(=O)[nH]1 17750516 343047508 /nfs/dbraw/zinc/04/75/08/343047508.db2.gz SAEMXOONDDYPKB-UHFFFAOYSA-N 0 0 181.195 0.086 50 30 ACEARN CC1(C)CC(=O)C=C(NCCO)C1 16051363 343043274 /nfs/dbraw/zinc/04/32/74/343043274.db2.gz TYPCBYZRJIFWEI-UHFFFAOYSA-N 0 0 183.251 0.841 50 30 ACEARN CC1O[C@@H](C)C(=O)C1=O 15849045 343043288 /nfs/dbraw/zinc/04/32/88/343043288.db2.gz INAXVXBDKKUCGI-VKHMYHEASA-N 0 0 128.127 0.764 50 30 endogenous,in-man ACEARN C[C@](N)(C#N)C1CC1 19230044 343051980 /nfs/dbraw/zinc/05/19/80/343051980.db2.gz VGFGZZVMDIZSTI-LURJTMIESA-N 0 0 110.160 0.637 50 30 ACEARN CC(C)NCC#N 19404245 343054352 /nfs/dbraw/zinc/05/43/52/343054352.db2.gz KCMLHEAFFIUPAW-UHFFFAOYSA-N 0 0 98.149 0.508 50 30 ACEARN CCCNCC#N 20056537 343066690 /nfs/dbraw/zinc/06/66/90/343066690.db2.gz YOEHYACECVSKEQ-UHFFFAOYSA-N 0 0 98.149 0.510 50 30 ACEARN CN(CCO)c1ccc(C#N)cn1 20230171 343069980 /nfs/dbraw/zinc/06/99/80/343069980.db2.gz XBCZBVMOYAHGLR-UHFFFAOYSA-N 0 0 177.207 0.382 50 30 ACEARN Cc1cc(C#N)n[nH]1 32005330 343095186 /nfs/dbraw/zinc/09/51/86/343095186.db2.gz XTBXUVDOFGVBLP-UHFFFAOYSA-N 0 0 107.116 0.590 50 30 in-vitro ACEARN Cc1ccc(=O)n(CCC#N)n1 28114783 343091786 /nfs/dbraw/zinc/09/17/86/343091786.db2.gz QLVGGQQWDZDUPT-UHFFFAOYSA-N 0 0 163.180 0.465 50 30 ACEARN Cc1cnc(C)c(C#N)n1 32184895 343100218 /nfs/dbraw/zinc/10/02/18/343100218.db2.gz NCKKBZUIFHHRBY-UHFFFAOYSA-N 0 0 133.154 0.965 50 30 ACEARN Cc1occc(=O)c1O 33971427 343108659 /nfs/dbraw/zinc/10/86/59/343108659.db2.gz HYMLWHLQFGRFIY-SCSAIBSYSA-N 0 0 126.111 0.057 50 30 ACEARN Cc1nn2c(C)cc(=O)[nH]c2c1C#N 32919257 343103925 /nfs/dbraw/zinc/10/39/25/343103925.db2.gz QMPQVSVNMQKUAK-UHFFFAOYSA-N 0 0 188.190 0.923 50 30 ACEARN Cc1ccc(C#N)nn1 34112007 343110866 /nfs/dbraw/zinc/11/08/66/343110866.db2.gz MBVKWGKPRADLAP-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN CC[C@@H](S)C(=O)OC 34243648 343114422 /nfs/dbraw/zinc/11/44/22/343114422.db2.gz NHGZEJHJHUHZDI-SCSAIBSYSA-N 0 0 134.200 0.868 50 30 ACEARN CC(C)(C#N)OS(C)(=O)=O 34617894 343123376 /nfs/dbraw/zinc/12/33/76/343123376.db2.gz BVGDEQPXPVCVQT-UHFFFAOYSA-N 0 0 163.198 0.265 50 30 ACEARN CCCCS(=O)(=O)CC#N 36333535 343144490 /nfs/dbraw/zinc/14/44/90/343144490.db2.gz UREFDGWWCJDFRV-UHFFFAOYSA-N 0 0 161.226 0.725 50 30 in-vitro ACEARN CC(C)OS(=O)(=O)C1CC1 38415946 343188348 /nfs/dbraw/zinc/18/83/48/343188348.db2.gz XKRMLHDJNYNCHZ-UHFFFAOYSA-N 0 0 164.226 0.904 50 30 in-vitro ACEARN C=C(C)C(=O)OC[C@@H]1COC(=O)O1 38283287 343186530 /nfs/dbraw/zinc/18/65/30/343186530.db2.gz NUTJVZGIRRFKKI-ZCFIWIBFSA-N 0 0 186.163 0.641 50 30 ACEARN Cc1cc(C#N)cc(CO)n1 39051940 343193923 /nfs/dbraw/zinc/19/39/23/343193923.db2.gz PBTBKEWEKAICOK-UHFFFAOYSA-N 0 0 148.165 0.754 50 30 ACEARN Cc1cncnc1C#N 39052614 343194054 /nfs/dbraw/zinc/19/40/54/343194054.db2.gz SXYJWIDDRHKVCY-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN CC1=CC(=O)CO1 39271255 343209467 /nfs/dbraw/zinc/20/94/67/343209467.db2.gz DFZCBMOGIYUCLI-UHFFFAOYSA-N 0 0 98.101 0.490 50 30 ACEARN Cc1nc(C(=O)N(C)C)ccc1C#N 40086580 343215258 /nfs/dbraw/zinc/21/52/58/343215258.db2.gz HPFQUKMBSSMKQO-UHFFFAOYSA-N 0 0 189.218 0.964 50 30 ACEARN COC[C@H](C)S 53173035 343313274 /nfs/dbraw/zinc/31/32/74/343313274.db2.gz YZTWNEPIIVEOLN-BYPYZUCNSA-N 0 0 106.190 0.951 50 30 ACEARN COC[C@@H](C)S 53173037 343313285 /nfs/dbraw/zinc/31/32/85/343313285.db2.gz YZTWNEPIIVEOLN-SCSAIBSYSA-N 0 0 106.190 0.951 50 30 ACEARN O=CC1CCN(c2ncccn2)CC1 54268444 343321057 /nfs/dbraw/zinc/32/10/57/343321057.db2.gz BYMANHAUJCMODT-UHFFFAOYSA-N 0 0 191.234 0.892 50 30 ACEARN Cc1ccc(C#N)c[n+]1[O-] 57354536 343337203 /nfs/dbraw/zinc/33/72/03/343337203.db2.gz YMXJRWBSMGODNX-UHFFFAOYSA-N 0 0 134.138 0.500 50 30 ACEARN N#Cc1ncn(Cc2ccncc2)n1 57616882 343337644 /nfs/dbraw/zinc/33/76/44/343337644.db2.gz XMEWCFGKIXPYQD-UHFFFAOYSA-N 0 0 185.190 0.593 50 30 ACEARN 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0.952 50 30 ACEARN C=CC[C@]1(O)CCOC1 86712655 343654260 /nfs/dbraw/zinc/65/42/60/343654260.db2.gz GLLGVEJFPXHOOS-ZETCQYMHSA-N 0 0 128.171 0.714 50 30 ACEARN CC/C(=N/C#N)OC 95471948 343683862 /nfs/dbraw/zinc/68/38/62/343683862.db2.gz HSCFSXQVKZFPCT-ALCCZGGFSA-N 0 0 112.132 0.922 50 30 ACEARN CC[C@@H](CO)Nc1ccc(C#N)nn1 95443254 343683875 /nfs/dbraw/zinc/68/38/75/343683875.db2.gz QEOIJIIVJABTMU-ZETCQYMHSA-N 0 0 192.222 0.531 50 30 ACEARN Cc1cc(C)nc(N/C(N)=N/O)n1 95531996 343683885 /nfs/dbraw/zinc/68/38/85/343683885.db2.gz DRNSXSPHLSBSGL-UHFFFAOYSA-N 0 0 181.199 0.209 50 30 ACEARN Cc1ccc(/C(N)=N/O)cc1[N+](=O)[O-] 95628293 343684399 /nfs/dbraw/zinc/68/43/99/343684399.db2.gz LYAOQDSZXTXCHL-UHFFFAOYSA-N 0 0 195.178 0.998 50 30 ACEARN CC(=O)/C=N/NC(C)(C)C 95698902 343685508 /nfs/dbraw/zinc/68/55/08/343685508.db2.gz XSSZFBQDGPIZTD-VMPITWQZSA-N 0 0 142.202 0.949 50 30 ACEARN CC1C(=O)C=C(O)C1=O 100050265 343709778 /nfs/dbraw/zinc/70/97/78/343709778.db2.gz HPIMTLHZUBCGFN-UHFFFAOYSA-N 0 0 126.111 0.360 50 30 ACEARN Cc1nccnc1CC#N 96653028 343700224 /nfs/dbraw/zinc/70/02/24/343700224.db2.gz DREORYDCTFSZDY-UHFFFAOYSA-N 0 0 133.154 0.851 50 30 ACEARN CN1CCN(C)[C@@H](CC#N)C1 101723411 343724976 /nfs/dbraw/zinc/72/49/76/343724976.db2.gz RCNVUOMIKSCKCH-QMMMGPOBSA-N 0 0 153.229 0.146 50 30 in-vitro ACEARN CCCNC1=C(C(C)=O)C(=O)OC1 103264804 343726950 /nfs/dbraw/zinc/72/69/50/343726950.db2.gz BOYQYTMZLHXOGY-UHFFFAOYSA-N 0 0 183.207 0.386 50 30 ACEARN C[C@H](O)CNc1ccc(C#N)nc1 131880849 343890444 /nfs/dbraw/zinc/89/04/44/343890444.db2.gz CRABFYRLNQUVFK-ZETCQYMHSA-N 0 0 177.207 0.746 50 30 ACEARN C#CC(C)(C)CO 36437458 166011168 /nfs/dbraw/zinc/01/11/68/166011168.db2.gz MUFXMRZBDPZSCV-UHFFFAOYSA-N 0 0 98.145 0.638 50 30 in-vitro ACEARN C#CC(=O)Nc1ccc(OC)c(N)c1 36269812 166011223 /nfs/dbraw/zinc/01/12/23/166011223.db2.gz IJXMLKMDBOQGKY-UHFFFAOYSA-N 0 0 190.202 0.849 50 30 in-vitro ACEARN C#CC(=O)OCC=C 1766088 166011267 /nfs/dbraw/zinc/01/12/67/166011267.db2.gz UYEIEPSGKUVQPP-UHFFFAOYSA-N 0 0 110.112 0.349 50 30 ACEARN C#CC(=O)OC(C)C 34614341 166011324 /nfs/dbraw/zinc/01/13/24/166011324.db2.gz OXXHZTDBNXEEFU-UHFFFAOYSA-N 0 0 112.128 0.571 50 30 in-vitro ACEARN C#CC(C)(C)NC(N)=O 159189 166011460 /nfs/dbraw/zinc/01/14/60/166011460.db2.gz DWSYINQJVVITME-UHFFFAOYSA-N 0 0 126.159 0.067 50 30 ACEARN C#CC(C)(C)O 1555582 166011595 /nfs/dbraw/zinc/01/15/95/166011595.db2.gz CEBKHWWANWSNTI-UHFFFAOYSA-N 0 0 84.118 0.391 50 30 in-vitro ACEARN C#CC(=O)OC(C)(C)C 391907 166011646 /nfs/dbraw/zinc/01/16/46/166011646.db2.gz XGTPDIIFEPTULX-UHFFFAOYSA-N 0 0 126.155 0.961 50 30 in-vitro ACEARN C#CC(C)(C)NC(=O)C1CC1 39064752 166011996 /nfs/dbraw/zinc/01/19/96/166011996.db2.gz TUXLGJPGBCOXFC-UHFFFAOYSA-N 0 0 151.209 0.924 50 30 ACEARN C#CC(C)(C)NC(=O)COC 2513407 166012001 /nfs/dbraw/zinc/01/20/01/166012001.db2.gz FMBWNGGJGZEXNH-UHFFFAOYSA-N 0 0 155.197 0.161 50 30 ACEARN C#CC(=O)N1CCCC1 1583522 166012011 /nfs/dbraw/zinc/01/20/11/166012011.db2.gz GYMKXYIJIPTPRG-UHFFFAOYSA-N 0 0 123.155 0.242 50 30 ACEARN C#CC(C)(C)C(=O)OC 35644124 166012367 /nfs/dbraw/zinc/01/23/67/166012367.db2.gz JALDGRUZXZRJGJ-UHFFFAOYSA-N 0 0 126.155 0.819 50 30 in-vitro ACEARN C#CC(=O)NCc1ccccc1 6184777 166012386 /nfs/dbraw/zinc/01/23/86/166012386.db2.gz RNDFRWFHFZMEBE-UHFFFAOYSA-N 0 0 159.188 0.936 50 30 ACEARN C#CC(=O)N1CCCCC1 15779469 166012479 /nfs/dbraw/zinc/01/24/79/166012479.db2.gz VWWLWYUCGHGCAO-UHFFFAOYSA-N 0 0 137.182 0.632 50 30 ACEARN C#CC(C)(C)N1CCOCC1 31773051 166012539 /nfs/dbraw/zinc/01/25/39/166012539.db2.gz BNRQMHZZZUFXNK-UHFFFAOYSA-N 0 0 153.225 0.730 50 30 ACEARN C#CC(C)(C)NC(=O)CC(=O)OCC 2513408 166012887 /nfs/dbraw/zinc/01/28/87/166012887.db2.gz WYBRXNYHDFGUST-UHFFFAOYSA-N 0 0 197.234 0.468 50 30 ACEARN C#CC(=O)OCC 1690295 166012926 /nfs/dbraw/zinc/01/29/26/166012926.db2.gz FMVJYQGSRWVMQV-UHFFFAOYSA-N 0 0 98.101 0.183 50 30 in-vitro ACEARN C#CC(C)(C)NC(C)=O 1075941 166012987 /nfs/dbraw/zinc/01/29/87/166012987.db2.gz XZISYAHJULRTFY-UHFFFAOYSA-N 0 0 125.171 0.534 50 30 in-vitro ACEARN C#CC(C)(C)OC(N)=O 1462236 166013505 /nfs/dbraw/zinc/01/35/05/166013505.db2.gz SDJNOBUNFYNROE-UHFFFAOYSA-N 0 0 127.143 0.494 50 30 ACEARN C#CCCC#N 2390304 166013526 /nfs/dbraw/zinc/01/35/26/166013526.db2.gz VMUWIDHKAIGONP-UHFFFAOYSA-N 0 0 79.102 0.923 50 30 in-vitro ACEARN C#CCC1(O)CCOCC1 57218593 166013617 /nfs/dbraw/zinc/01/36/17/166013617.db2.gz IHPXIGYAZFZPPH-UHFFFAOYSA-N 0 0 140.182 0.551 50 30 in-vitro ACEARN C#CCC(=O)OC 2581457 166014026 /nfs/dbraw/zinc/01/40/26/166014026.db2.gz JGEGAAGXXWDCOJ-UHFFFAOYSA-N 0 0 98.101 0.183 50 30 in-vitro ACEARN C#CC1CC2(C1)OCCO2 95743476 166014132 /nfs/dbraw/zinc/01/41/32/166014132.db2.gz VPUXPPJOFRHHAQ-UHFFFAOYSA-N 0 0 138.166 0.773 50 30 ACEARN C#CCC(C)(C)O 1667502 166014312 /nfs/dbraw/zinc/01/43/12/166014312.db2.gz BXOJBMSEIGMKSS-UHFFFAOYSA-N 0 0 98.145 0.781 50 30 in-vitro ACEARN C#CC1(F)COC1 98095739 166014526 /nfs/dbraw/zinc/01/45/26/166014526.db2.gz BAIFADOAFOCMFV-UHFFFAOYSA-N 0 0 100.092 0.358 50 30 ACEARN C#CC(C)=O 2039581 166014573 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/nfs/dbraw/zinc/01/50/59/166015059.db2.gz HBSFTVGBQDJTAW-UHFFFAOYSA-N 0 0 126.155 0.961 50 30 ACEARN C#CCC1(O)CCC1 85210696 166015131 /nfs/dbraw/zinc/01/51/31/166015131.db2.gz SGEZRFWQVYNBRJ-UHFFFAOYSA-N 0 0 110.156 0.925 50 30 in-vitro ACEARN C#CC1(C)COC1 91301345 166015239 /nfs/dbraw/zinc/01/52/39/166015239.db2.gz MFMBEVUFBLJCBC-UHFFFAOYSA-N 0 0 96.129 0.656 50 30 in-vitro ACEARN C#CC1(O)CN(C(=O)OC(C)(C)C)C1 84351219 166015242 /nfs/dbraw/zinc/01/52/42/166015242.db2.gz VAWFBGXKDDJABY-UHFFFAOYSA-N 0 0 197.234 0.601 50 30 in-vitro ACEARN C#CC1(O)CCOCC1 34581060 166015246 /nfs/dbraw/zinc/01/52/46/166015246.db2.gz SWJWVPMUAUALKX-UHFFFAOYSA-N 0 0 126.155 0.161 50 30 in-vitro ACEARN C#CCCC(C)=O 5159511 166015512 /nfs/dbraw/zinc/01/55/12/166015512.db2.gz MQVQPQJPNZJTAY-UHFFFAOYSA-N 0 0 96.129 0.989 50 30 ACEARN C#CCCC(=O)OCC 5855084 166015585 /nfs/dbraw/zinc/01/55/85/166015585.db2.gz WXFVBLCWAIVAFN-UHFFFAOYSA-N 0 0 126.155 0.963 50 30 ACEARN C#CC1(O)CCCC1 1075969 166015647 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/nfs/dbraw/zinc/01/73/64/166017364.db2.gz ZHOBJWVNWMQMLF-UHFFFAOYSA-N 0 0 131.178 0.188 50 30 ACEARN C#CCN(CC)S(=O)(=O)CCC 48308691 166017435 /nfs/dbraw/zinc/01/74/35/166017435.db2.gz HPXNTIXEEYAPBV-UHFFFAOYSA-N 0 0 189.280 0.681 50 30 ACEARN C#CCC[C@H](C)O 43656669 166017444 /nfs/dbraw/zinc/01/74/44/166017444.db2.gz FZUOCMXBAJIQHD-LURJTMIESA-N 0 0 98.145 0.781 50 30 ACEARN C#CCCn1cncn1 84698380 166017506 /nfs/dbraw/zinc/01/75/06/166017506.db2.gz KDKZQGQXRVOPEL-UHFFFAOYSA-N 0 0 121.143 0.301 50 30 ACEARN C#CCC[C@@H](C)O 43656671 166017837 /nfs/dbraw/zinc/01/78/37/166017837.db2.gz FZUOCMXBAJIQHD-ZCFIWIBFSA-N 0 0 98.145 0.781 50 30 ACEARN C#CCN(C)C(C)=O 1669329 166018430 /nfs/dbraw/zinc/01/84/30/166018430.db2.gz VYAMKMQYVSEZSB-UHFFFAOYSA-N 0 0 111.144 0.098 50 30 ACEARN C#CCN(C)c1cnc(C#N)cn1 130181516 166018503 /nfs/dbraw/zinc/01/85/03/166018503.db2.gz YFXLWALNUCXTLY-UHFFFAOYSA-N 0 0 172.191 0.418 50 30 in-vitro ACEARN C#CCN(C)c1nnccc1C#N 130179926 166018872 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in-vitro ACEARN C#CCN1C(=O)Cc2ccccc2C1=O 38761882 166020223 /nfs/dbraw/zinc/02/02/23/166020223.db2.gz YZYPZVSAWSEQEP-UHFFFAOYSA-N 0 0 199.209 0.845 50 30 in-vitro ACEARN C#CCNC(=O)CCc1ccco1 40009463 166020716 /nfs/dbraw/zinc/02/07/16/166020716.db2.gz IBFSCEVHZNXGRJ-UHFFFAOYSA-N 0 0 177.203 0.962 50 30 ACEARN C#CCNC(=O)C1CCCC1 12922012 166020808 /nfs/dbraw/zinc/02/08/08/166020808.db2.gz IKVXFYGYOOJZHY-UHFFFAOYSA-N 0 0 151.209 0.926 50 30 ACEARN C#CCNC(=O)C=C(C)C 34448203 166020810 /nfs/dbraw/zinc/02/08/10/166020810.db2.gz PRLDDXLDHZZKFN-UHFFFAOYSA-N 0 0 137.182 0.702 50 30 ACEARN C#CCNC(=O)CCC 42206214 166020815 /nfs/dbraw/zinc/02/08/15/166020815.db2.gz OJDRBTBKHPJBBW-UHFFFAOYSA-N 0 0 125.171 0.536 50 30 ACEARN C#CCNC(=O)CC 38879429 166020816 /nfs/dbraw/zinc/02/08/16/166020816.db2.gz WQRUWIPOVKUKAI-UHFFFAOYSA-N 0 0 111.144 0.146 50 30 in-vitro ACEARN C#CCNC(=O)c1cccnc1OC 12971390 166021137 /nfs/dbraw/zinc/02/11/37/166021137.db2.gz CHCFNPNWVODAIX-UHFFFAOYSA-N 0 0 190.202 0.453 50 30 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43464665 166039338 /nfs/dbraw/zinc/03/93/38/166039338.db2.gz PASRXXSJNAMYHP-YFKPBYRVSA-N 0 0 181.113 0.052 50 30 in-vitro ACEARN C#C[C@H](O)CCC 2041127 166039466 /nfs/dbraw/zinc/03/94/66/166039466.db2.gz LTFTWJYRQNTCHI-LURJTMIESA-N 0 0 98.145 0.781 50 30 ACEARN C#C[C@H](O)C(C)C 5226739 166039538 /nfs/dbraw/zinc/03/95/38/166039538.db2.gz UTIFIONYBLSHIL-LURJTMIESA-N 0 0 98.145 0.637 50 30 in-vitro ACEARN C#C[C@H](O)[C@H]1COC(C)(C)O1 15809818 166039597 /nfs/dbraw/zinc/03/95/97/166039597.db2.gz UVXSWVDZLNDNJC-NKWVEPMBSA-N 0 0 156.181 0.132 50 30 ACEARN C#C[C@](C)(O)C1CC1 1235113 166039688 /nfs/dbraw/zinc/03/96/88/166039688.db2.gz TXBLNDNWPNEHKV-ZETCQYMHSA-N 0 0 110.156 0.781 50 30 ACEARN C#C[C@H]1C[C@H]1C(=O)OC 39244972 166039700 /nfs/dbraw/zinc/03/97/00/166039700.db2.gz UWIXUVYYEOQGCP-NTSWFWBYSA-N 0 0 124.139 0.429 50 30 ACEARN C#C[C@](C)(O)CC 1238584 166039741 /nfs/dbraw/zinc/03/97/41/166039741.db2.gz QXLPXWSKPNOQLE-LURJTMIESA-N 0 0 98.145 0.781 50 30 world ACEARN C#C[C@H](O)C1CC1 5500498 166039821 /nfs/dbraw/zinc/03/98/21/166039821.db2.gz NFQRIJRWUCDRPN-LURJTMIESA-N 0 0 96.129 0.391 50 30 ACEARN C#C[C@H]1CCOC1 95708175 166039925 /nfs/dbraw/zinc/03/99/25/166039925.db2.gz YHAJZHXJKUOHJZ-LURJTMIESA-N 0 0 96.129 0.656 50 30 in-vitro ACEARN C#C[C@H]1C[C@H]1CO 199086344 166040053 /nfs/dbraw/zinc/04/00/53/166040053.db2.gz LKUCMEHIFVXSGA-WDSKDSINSA-N 0 0 96.129 0.248 50 30 ACEARN C#Cc1cc[nH]c(=O)c1 95761556 166040234 /nfs/dbraw/zinc/04/02/34/166040234.db2.gz PWWRIYINHRKVFL-UHFFFAOYSA-N 0 0 119.123 0.356 50 30 ACEARN C#Cc1ccc(C#N)nc1 72265857 166040259 /nfs/dbraw/zinc/04/02/59/166040259.db2.gz KCFUVIOOBLULNJ-UHFFFAOYSA-N 0 0 128.134 0.935 50 30 in-vitro ACEARN C#Cc1cc(F)cnc1N 95932440 166040304 /nfs/dbraw/zinc/04/03/04/166040304.db2.gz UGROGKLIRFHPAY-UHFFFAOYSA-N 0 0 136.129 0.784 50 30 ACEARN C#C[C@]1(O)CCOC(C)(C)C1 4342960 166040326 /nfs/dbraw/zinc/04/03/26/166040326.db2.gz JMLCAYYFEJNCTR-VIFPVBQESA-N 0 0 154.209 0.940 50 30 ACEARN C#Cc1ccc(C#N)cn1 95616336 166040364 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166041330 /nfs/dbraw/zinc/04/13/30/166041330.db2.gz BJXDBXQZKWQSBV-UHFFFAOYSA-N 0 0 92.101 0.391 50 30 in-vitro ACEARN C#Cc1ccc(C=O)cn1 72231309 166041339 /nfs/dbraw/zinc/04/13/39/166041339.db2.gz MTGHDMSHFPXRNT-UHFFFAOYSA-N 0 0 131.134 0.875 50 30 ACEARN C#Cc1cc2n[nH]cc2cn1 95628688 166041366 /nfs/dbraw/zinc/04/13/66/166041366.db2.gz PJVASEHHHDXQIY-UHFFFAOYSA-N 0 0 143.149 0.939 50 30 in-vitro ACEARN C#Cc1ccc(N)cn1 209820944 166041400 /nfs/dbraw/zinc/04/14/00/166041400.db2.gz FXZKQERWTFBNJI-UHFFFAOYSA-N 0 0 118.139 0.645 50 30 ACEARN C#Cc1cc(C(=O)OC)ccn1 98179910 166041586 /nfs/dbraw/zinc/04/15/86/166041586.db2.gz DHTZKPJQSJWDRT-UHFFFAOYSA-N 0 0 161.160 0.850 50 30 ACEARN C#Cc1cc(C#N)ccn1 95931173 166041673 /nfs/dbraw/zinc/04/16/73/166041673.db2.gz UXWIJMNHZVBEMW-UHFFFAOYSA-N 0 0 128.134 0.935 50 30 ACEARN C#Cc1ccc(=O)[nH]c1 38540744 166041840 /nfs/dbraw/zinc/04/18/40/166041840.db2.gz LTZKNJCKOOCPBG-UHFFFAOYSA-N 0 0 119.123 0.356 50 30 ACEARN C#Cc1cc(Cl)nnc1N 91368486 166041949 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/nfs/dbraw/zinc/04/39/00/166043900.db2.gz LOZKDFHJCRBAHN-UHFFFAOYSA-N 0 0 143.149 0.939 50 30 in-vitro ACEARN C#Cc1nc(Br)cnc1N 40448293 166044032 /nfs/dbraw/zinc/04/40/32/166044032.db2.gz ZSNRFVADJWPLOF-UHFFFAOYSA-N 0 0 198.023 0.803 50 30 ACEARN C#Cc1ncccc1CO 116294487 166044079 /nfs/dbraw/zinc/04/40/79/166044079.db2.gz SWZXHRZCSCEUKH-UHFFFAOYSA-N 0 0 133.150 0.555 50 30 ACEARN C#Cc1ncc(F)c(OC)n1 95831335 166044084 /nfs/dbraw/zinc/04/40/84/166044084.db2.gz NEYJUWZPFWPUJA-UHFFFAOYSA-N 0 0 152.128 0.606 50 30 ACEARN C#Cc1cncc(N)c1 39050088 166044134 /nfs/dbraw/zinc/04/41/34/166044134.db2.gz RABZADLCEONCJK-UHFFFAOYSA-N 0 0 118.139 0.645 50 30 in-vitro ACEARN C#Cc1cnc(N)cn1 95628564 166044237 /nfs/dbraw/zinc/04/42/37/166044237.db2.gz PHMZLDTZAHNAPC-UHFFFAOYSA-N 0 0 119.127 0.040 50 30 in-vitro ACEARN C#Cc1ncc(C)cc1N 95629617 166044243 /nfs/dbraw/zinc/04/42/43/166044243.db2.gz ZXWHLLITSVUJQL-UHFFFAOYSA-N 0 0 132.166 0.954 50 30 ACEARN C#Cc1cnc(N)nc1 35246518 166044287 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/nfs/dbraw/zinc/04/49/13/166044913.db2.gz BVDSFBQAWMBNKJ-UHFFFAOYSA-N 0 0 143.149 0.021 50 30 ACEARN C#Cc1cnc2cnccn12 24552050 166044989 /nfs/dbraw/zinc/04/49/89/166044989.db2.gz LLYBBCIBNZDXHV-UHFFFAOYSA-N 0 0 143.149 0.711 50 30 ACEARN C#Cc1cnn(CC)c1 62605365 166045037 /nfs/dbraw/zinc/04/50/37/166045037.db2.gz GRNLVMIFGKUZFL-UHFFFAOYSA-N 0 0 120.155 0.884 50 30 in-vitro ACEARN C#Cc1cnc(N)nc1Cl 95644227 166045055 /nfs/dbraw/zinc/04/50/55/166045055.db2.gz LXSANWYOFLTJJB-UHFFFAOYSA-N 0 0 153.572 0.694 50 30 in-vitro ACEARN C#Cc1nccnc1N 40448283 166045056 /nfs/dbraw/zinc/04/50/56/166045056.db2.gz JIXOVARXVOUXKF-UHFFFAOYSA-N 0 0 119.127 0.040 50 30 ACEARN C#Cc1cnc(C)cn1 72265831 166045208 /nfs/dbraw/zinc/04/52/08/166045208.db2.gz TWCMJRITGMORDX-UHFFFAOYSA-N 0 0 118.139 0.766 50 30 ACEARN C#Cc1cncc(C(=O)OC)c1 98179908 166045232 /nfs/dbraw/zinc/04/52/32/166045232.db2.gz HVJJQYJRZUJBTL-UHFFFAOYSA-N 0 0 161.160 0.850 50 30 ACEARN C#Cc1cnn(C)c1 62605357 166045414 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166046538 /nfs/dbraw/zinc/04/65/38/166046538.db2.gz ULWDENLECZLBSK-ONNFQVAWSA-N 0 0 162.152 0.753 50 30 in-vitro ACEARN C(=N/n1cncn1)\c1cccnc1 255860 166046785 /nfs/dbraw/zinc/04/67/85/166046785.db2.gz BZCMLWKKMOLBLM-VZUCSPMQSA-N 0 0 173.179 0.555 50 30 ACEARN C(=N/N=C/c1cn[nH]c1)\c1cn[nH]c1 2522380 166046845 /nfs/dbraw/zinc/04/68/45/166046845.db2.gz CSMGKUYYZNRCBB-ACFHMISVSA-N 0 0 188.194 0.586 50 30 ACEARN C(=N/n1cnnc1)\c1cccnc1 229039 166047193 /nfs/dbraw/zinc/04/71/93/166047193.db2.gz PVGQEZUQBQXWED-LFYBBSHMSA-N 0 0 173.179 0.555 50 30 ACEARN C(=N/n1cnnc1)\c1ccncc1 255682 166047234 /nfs/dbraw/zinc/04/72/34/166047234.db2.gz LDLQZUNGAXMYIF-LFYBBSHMSA-N 0 0 173.179 0.555 50 30 ACEARN C(=N/n1cnnc1)\c1ccccn1 255705 166047642 /nfs/dbraw/zinc/04/76/42/166047642.db2.gz JNYAGRACSHHMGP-LFYBBSHMSA-N 0 0 173.179 0.555 50 30 ACEARN C(C[C@@H]1CO1)[C@H]1CO1 1679337 166047754 /nfs/dbraw/zinc/04/77/54/166047754.db2.gz HTJFSXYVAKSPNF-OLQVQODUSA-N 0 0 114.144 0.564 50 30 ACEARN C/C(=N/N)c1c(C)cc(C)[nH]c1=O 85347541 166051559 /nfs/dbraw/zinc/05/15/59/166051559.db2.gz DKCBSVNGWPOMOJ-GHXNOFRVSA-N 0 0 179.223 0.674 50 30 ACEARN C/C(=N/[O-])C(=O)C[N+](C)(C)C 5033309 166051785 /nfs/dbraw/zinc/05/17/85/166051785.db2.gz FLZQAQAGYRWSJZ-UHFFFAOYSA-O 0 0 159.209 0.112 50 30 ACEARN CC(=NNC(N)=[NH2+])c1ccc(C)o1 33663291 166052838 /nfs/dbraw/zinc/05/28/38/166052838.db2.gz DSROFOBFTIVMIB-IZZDOVSWSA-N 0 0 180.211 0.585 50 30 ACEARN CC(=NNC(N)=[NH2+])c1ccccc1 13763768 166052959 /nfs/dbraw/zinc/05/29/59/166052959.db2.gz MRKZNCISKCWGLP-KPKJPENVSA-N 0 0 176.223 0.894 50 30 ACEARN C/C(=N\NC(N)=S)C(F)(F)F 4549794 166053159 /nfs/dbraw/zinc/05/31/59/166053159.db2.gz ZPTFGIYONTXXLM-XNWCZRBMSA-N 0 0 185.174 0.758 50 30 ACEARN CC(=NNC(N)=[NH2+])c1ccco1 5444391 166053224 /nfs/dbraw/zinc/05/32/24/166053224.db2.gz QXEPMOMNQWLVAM-BJMVGYQFSA-N 0 0 166.184 0.487 50 30 ACEARN CC(=NNC(N)=[NH2+])c1ccc(C)cc1 33387985 166053233 /nfs/dbraw/zinc/05/32/33/166053233.db2.gz TZDPDLSSNJSETN-MDWZMJQESA-N 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125.131 0.608 50 30 ACEARN C/C(=N\NC(=S)NN)c1ccco1 12350316 166054866 /nfs/dbraw/zinc/05/48/66/166054866.db2.gz RBNXAFXYKLJKMB-BJMVGYQFSA-N 0 0 198.251 0.341 50 30 ACEARN C/C(=N\O)c1cnn(C)c1C 12505832 166055478 /nfs/dbraw/zinc/05/54/78/166055478.db2.gz QESYGHRTVFHGAW-WEVVVXLNSA-N 0 0 153.185 0.927 50 30 in-vitro ACEARN CC(Nc1nc[nH]n1)=C1CCOC1=O 6780569 166056076 /nfs/dbraw/zinc/05/60/76/166056076.db2.gz SHWHMSOYMXRBHU-VUSGQZFOSA-N 0 0 194.194 0.460 50 30 ACEARN CC(Nc1nc[nH]n1)=C1CCOC1=O 6780567 166056199 /nfs/dbraw/zinc/05/61/99/166056199.db2.gz SHWHMSOYMXRBHU-KJEDMFHHSA-N 0 0 194.194 0.460 50 30 ACEARN C/C(CS)=N\O 5184170 166056381 /nfs/dbraw/zinc/05/63/81/166056381.db2.gz RYOVLPIUSNOGAK-ONEGZZNKSA-N 0 0 105.162 0.766 50 30 ACEARN C/C(=N\O)c1cn(C)nc1C 4291338 166056599 /nfs/dbraw/zinc/05/65/99/166056599.db2.gz ZVYUOMFPHSNNGK-RMKNXTFCSA-N 0 0 153.185 0.927 50 30 ACEARN C/C(CN1CCOCC1)=N\O 20028482 166056837 /nfs/dbraw/zinc/05/68/37/166056837.db2.gz ZYZSDLUYPFRZJB-BQYQJAHWSA-N 0 0 158.201 0.169 50 30 ACEARN C/C(=N\O)c1cnc(N)nc1C 20283575 166056970 /nfs/dbraw/zinc/05/69/70/166056970.db2.gz BVEHPLGWBSQSDU-VZUCSPMQSA-N 0 0 166.184 0.565 50 30 in-vitro ACEARN C/C(=N\O)c1nccn1C 5282406 166057124 /nfs/dbraw/zinc/05/71/24/166057124.db2.gz JBCXLJLZKOTBAY-VMPITWQZSA-N 0 0 139.158 0.618 50 30 ACEARN CC(NC(C)C)=C1C(=O)O[C@H](C)C1=O 101151682 166057702 /nfs/dbraw/zinc/05/77/02/166057702.db2.gz FELDNEFDBZIOMG-UQBZRGDZSA-N 0 0 197.234 0.773 50 30 ACEARN CC(=O)CC(C)=C(C(N)=O)[N+](=O)[O-] 352069999 166057859 /nfs/dbraw/zinc/05/78/59/166057859.db2.gz XVMGBDPASWKLMQ-CIIODKQPSA-N 0 0 186.167 0.484 50 30 ACEARN CC(N)=CC(=O)C(F)(F)F 91365975 166057977 /nfs/dbraw/zinc/05/79/77/166057977.db2.gz WNMWQCIQTDNYEO-IHWYPQMZSA-N 0 0 153.103 0.980 50 30 in-vitro ACEARN CC(NC(C)C)=C1C(=O)O[C@@H](C)C1=O 101151684 166057997 /nfs/dbraw/zinc/05/79/97/166057997.db2.gz FELDNEFDBZIOMG-DGUDBNDOSA-N 0 0 197.234 0.773 50 30 ACEARN CC(=O)CC(C)=C(C(N)=O)[N+](=O)[O-] 217040648 166058045 /nfs/dbraw/zinc/05/80/45/166058045.db2.gz XVMGBDPASWKLMQ-GLIMQPGKSA-N 0 0 186.167 0.484 50 30 ACEARN C/C=C/C=C/C(=O)NO 5132796 166060784 /nfs/dbraw/zinc/06/07/84/166060784.db2.gz AKPBWCUNVIPWOM-MQQKCMAXSA-N 0 0 127.143 0.624 50 30 in-vitro ACEARN C/C=C/C=N/NC(N)=S 5179201 166061888 /nfs/dbraw/zinc/06/18/88/166061888.db2.gz OWTTWSQTSRNFHY-AOGGBPEJSA-N 0 0 143.215 0.382 50 30 ACEARN C/C=N/C(N)=O 103846762 166069107 /nfs/dbraw/zinc/06/91/07/166069107.db2.gz AWMNXQXKGOSXDN-GORDUTHDSA-N 0 0 86.094 0.156 50 30 ACEARN C/C=N/O 100006104 166069223 /nfs/dbraw/zinc/06/92/23/166069223.db2.gz FZENGILVLUJGJX-NSCUHMNNSA-N 0 0 59.068 0.466 50 30 endogenous,in-man ACEARN CNC(=S)NCCCn1ccnc1 4066921 166069747 /nfs/dbraw/zinc/06/97/47/166069747.db2.gz IKGBJMGGNGHTRK-UHFFFAOYSA-N 0 0 198.295 0.778 50 30 ACEARN C[N+]([O-])=CC1C(=O)CCCC1=O 100384446 166072533 /nfs/dbraw/zinc/07/25/33/166072533.db2.gz VXINKEZEDNMGAJ-WEVVVXLNSA-N 0 0 169.180 0.136 50 30 ACEARN C[N+]([O-])=CC1C(=O)CC(C)(C)CC1=O 100384434 166072832 /nfs/dbraw/zinc/07/28/32/166072832.db2.gz NZQFJDBNSOOVFT-IZZDOVSWSA-N 0 0 197.234 0.772 50 30 ACEARN C1CC2(CCO1)CO2 5134271 166085083 /nfs/dbraw/zinc/08/50/83/166085083.db2.gz DMADJUKSPHZYSK-UHFFFAOYSA-N 0 0 114.144 0.566 50 30 in-vitro ACEARN C1CC2(C1)CO2 32167182 166085896 /nfs/dbraw/zinc/08/58/96/166085896.db2.gz APUDJEBZDAGSQY-UHFFFAOYSA-N 0 0 84.118 0.939 50 30 ACEARN C1CC(OC[C@H]2CO2)CCO1 40992858 166086021 /nfs/dbraw/zinc/08/60/21/166086021.db2.gz QXKMLCCQTVGXQI-QMMMGPOBSA-N 0 0 158.197 0.581 50 30 in-vitro ACEARN C1CC(OC[C@@H]2CO2)CCO1 40992855 166086024 /nfs/dbraw/zinc/08/60/24/166086024.db2.gz QXKMLCCQTVGXQI-MRVPVSSYSA-N 0 0 158.197 0.581 50 30 in-vitro ACEARN C1COC[C@]2(C1)CO2 5134591 166099328 /nfs/dbraw/zinc/09/93/28/166099328.db2.gz ASMCYZCLGKOSEL-ZCFIWIBFSA-N 0 0 114.144 0.566 50 30 in-vitro ACEARN C1CO[C@@H](COC[C@H]2CO2)C1 1667499 166099452 /nfs/dbraw/zinc/09/94/52/166099452.db2.gz BTBGDFGJZOTWNA-SFYZADRCSA-N 0 0 158.197 0.581 50 30 ACEARN C1CO[C@H](COC[C@H]2CO2)C1 1667498 166099521 /nfs/dbraw/zinc/09/95/21/166099521.db2.gz BTBGDFGJZOTWNA-YUMQZZPRSA-N 0 0 158.197 0.581 50 30 ACEARN C1CO[C@@H](COC[C@@H]2CO2)C1 1667501 166100541 /nfs/dbraw/zinc/10/05/41/166100541.db2.gz BTBGDFGJZOTWNA-HTQZYQBOSA-N 0 0 158.197 0.581 50 30 ACEARN C1CO[C@H](COC[C@@H]2CO2)C1 1667500 166100710 /nfs/dbraw/zinc/10/07/10/166100710.db2.gz BTBGDFGJZOTWNA-JGVFFNPUSA-N 0 0 158.197 0.581 50 30 ACEARN C1COC[C@@]2(C1)CO2 5134791 166101968 /nfs/dbraw/zinc/10/19/68/166101968.db2.gz ASMCYZCLGKOSEL-LURJTMIESA-N 0 0 114.144 0.566 50 30 in-vitro ACEARN C1C[C@@H]([C@@H]2CO2)CO1 55027047 166103882 /nfs/dbraw/zinc/10/38/82/166103882.db2.gz HEMSSMIBAFJYAM-RITPCOANSA-N 0 0 114.144 0.422 50 30 in-vitro ACEARN C1C[C@@H]([C@H]2CO2)CO1 55027051 166104221 /nfs/dbraw/zinc/10/42/21/166104221.db2.gz HEMSSMIBAFJYAM-PHDIDXHHSA-N 0 0 114.144 0.422 50 30 in-vitro ACEARN C1C[C@@H]([C@@H]2CO2)C[C@H]2O[C@@H]12 4411158 166104384 /nfs/dbraw/zinc/10/43/84/166104384.db2.gz OECTYKWYRCHAKR-CWKFCGSDSA-N 0 0 140.182 0.953 50 30 in-vitro ACEARN C1C[C@H]([C@@H]2CO2)CO1 55027049 166105335 /nfs/dbraw/zinc/10/53/35/166105335.db2.gz HEMSSMIBAFJYAM-WDSKDSINSA-N 0 0 114.144 0.422 50 30 in-vitro ACEARN C1C[C@H]([C@H]2CO2)CO1 55027053 166106028 /nfs/dbraw/zinc/10/60/28/166106028.db2.gz HEMSSMIBAFJYAM-NTSWFWBYSA-N 0 0 114.144 0.422 50 30 in-vitro ACEARN C1C[C@@H]2O[C@@H]2C[C@H]1[C@@H]1CO1 8580537 166106460 /nfs/dbraw/zinc/10/64/60/166106460.db2.gz OECTYKWYRCHAKR-HSNKUXOKSA-N 0 0 140.182 0.953 50 30 in-vitro ACEARN C1C[C@@H]2O[C@@H]2C[C@H]1[C@H]1CO1 1683649 166106771 /nfs/dbraw/zinc/10/67/71/166106771.db2.gz OECTYKWYRCHAKR-RULNZFCNSA-N 0 0 140.182 0.953 50 30 in-vitro ACEARN C1C[C@@H]2O[C@@H]2CO1 36306280 166107081 /nfs/dbraw/zinc/10/70/81/166107081.db2.gz XGDSKVZBNGTARC-CRCLSJGQSA-N 0 0 100.117 0.174 50 30 in-vitro ACEARN C1C[C@@H]2O[C@@H]2C1 1639894 166107660 /nfs/dbraw/zinc/10/76/60/166107660.db2.gz GJEZBVHHZQAEDB-SYDPRGILSA-N 0 0 84.118 0.938 50 30 in-vitro ACEARN C1C[C@H]2O[C@@H]12 100646890 166109801 /nfs/dbraw/zinc/10/98/01/166109801.db2.gz BIMXFPIWUWKRHY-ZXZARUISSA-N 0 0 70.091 0.548 50 30 ACEARN C1C[C@H]2O[C@H]2CO1 36306278 166109847 /nfs/dbraw/zinc/10/98/47/166109847.db2.gz XGDSKVZBNGTARC-UHNVWZDZSA-N 0 0 100.117 0.174 50 30 in-vitro ACEARN C1[C@H]2[C@H]3[C@H]4O[C@H]4C[C@@H]3[C@@H]1[C@@H]1O[C@H]21 169341742 166110801 /nfs/dbraw/zinc/11/08/01/166110801.db2.gz BQQUFAMSJAKLNB-XQUIAMKFSA-N 0 0 164.204 0.807 50 30 ACEARN C1[C@H]2O[C@H]2[C@@H]2[C@@H]3C[C@@H]([C@@H]4O[C@H]34)[C@@H]12 169341746 166110866 /nfs/dbraw/zinc/11/08/66/166110866.db2.gz BQQUFAMSJAKLNB-HHUVSCEOSA-N 0 0 164.204 0.807 50 30 ACEARN C1O[C@H]1[C@@H]1CC[C@@H]2O[C@@H]2C1 3982467 166110957 /nfs/dbraw/zinc/11/09/57/166110957.db2.gz OECTYKWYRCHAKR-ULAWRXDQSA-N 0 0 140.182 0.953 50 30 in-vitro ACEARN C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@H]2O[C@@H]12 257354843 166110988 /nfs/dbraw/zinc/11/09/88/166110988.db2.gz BQQUFAMSJAKLNB-BNGJREEGSA-N 0 0 164.204 0.807 50 30 ACEARN C=C(C(=O)OC)[C@@H](O)c1ccccn1 12522380 166111344 /nfs/dbraw/zinc/11/13/44/166111344.db2.gz SRSGIDZSIQOOMC-SECBINFHSA-N 0 0 193.202 0.844 50 30 in-vitro ACEARN C=C(C(=O)OC)[C@H](O)c1ccncc1 12346040 166111368 /nfs/dbraw/zinc/11/13/68/166111368.db2.gz IELXRUKORPMBPJ-VIFPVBQESA-N 0 0 193.202 0.844 50 30 ACEARN C=C(C(=O)OC)[C@@H](C)CO 39017206 166111772 /nfs/dbraw/zinc/11/17/72/166111772.db2.gz SQYGULMFDBNDHS-YFKPBYRVSA-N 0 0 144.170 0.344 50 30 ACEARN C=C(C(=O)OC)[C@@H](C)O 2557046 166111864 /nfs/dbraw/zinc/11/18/64/166111864.db2.gz VLCAYQIMSMPEBW-RXMQYKEDSA-N 0 0 130.143 0.096 50 30 ACEARN C=C(C(=O)OC)[C@H](C)OC(C)=O 2557040 166112052 /nfs/dbraw/zinc/11/20/52/166112052.db2.gz RECQPQVWZPJQJO-LURJTMIESA-N 0 0 172.180 0.667 50 30 ACEARN C=C(C(=O)OC)[C@@H](O)c1ccncc1 12346034 166112302 /nfs/dbraw/zinc/11/23/02/166112302.db2.gz IELXRUKORPMBPJ-SECBINFHSA-N 0 0 193.202 0.844 50 30 ACEARN C=C(C(=O)OC)[C@H](O)c1cccnc1 12346026 166112391 /nfs/dbraw/zinc/11/23/91/166112391.db2.gz SVGCYNLCSWXUTM-VIFPVBQESA-N 0 0 193.202 0.844 50 30 ACEARN C=C(C(=O)OC)[C@H](O)c1ccccn1 12522381 166112617 /nfs/dbraw/zinc/11/26/17/166112617.db2.gz SRSGIDZSIQOOMC-VIFPVBQESA-N 0 0 193.202 0.844 50 30 in-vitro ACEARN C=C(C(=O)OC)[C@H](C)O 4975483 166112682 /nfs/dbraw/zinc/11/26/82/166112682.db2.gz VLCAYQIMSMPEBW-YFKPBYRVSA-N 0 0 130.143 0.096 50 30 ACEARN C=C(C(=O)OC)[C@@H](O)c1cccnc1 12346021 166112820 /nfs/dbraw/zinc/11/28/20/166112820.db2.gz SVGCYNLCSWXUTM-SECBINFHSA-N 0 0 193.202 0.844 50 30 ACEARN C=C(C(=O)OC)[C@H](C)CO 39017207 166112897 /nfs/dbraw/zinc/11/28/97/166112897.db2.gz SQYGULMFDBNDHS-RXMQYKEDSA-N 0 0 144.170 0.344 50 30 ACEARN C=C(C(=O)OC)[C@@H](C)OC(C)=O 4975498 166112901 /nfs/dbraw/zinc/11/29/01/166112901.db2.gz RECQPQVWZPJQJO-ZCFIWIBFSA-N 0 0 172.180 0.667 50 30 ACEARN C=C(C)C(=O)OCCN1CCCC1=O 33978622 166113565 /nfs/dbraw/zinc/11/35/65/166113565.db2.gz XVTPGZQPUZSUKS-UHFFFAOYSA-N 0 0 197.234 0.728 50 30 ACEARN C=C(C)C(=O)NCOC 2243072 166113613 /nfs/dbraw/zinc/11/36/13/166113613.db2.gz YOZHLACIXDCHPV-UHFFFAOYSA-N 0 0 129.159 0.283 50 30 in-vitro ACEARN C=C(C)C(=O)NCNC(=O)C(=C)C 1641086 166113624 /nfs/dbraw/zinc/11/36/24/166113624.db2.gz TURITJIWSQEMDB-UHFFFAOYSA-N 0 0 182.223 0.329 50 30 in-vitro ACEARN C=C(C)C(=O)OC[C@@H]1CO1 345 166113638 /nfs/dbraw/zinc/11/36/38/166113638.db2.gz VOZRXNHHFUQHIL-LURJTMIESA-N 0 0 142.154 0.505 50 30 in-vitro ACEARN C=C(C)C(=O)NC 2563332 166113673 /nfs/dbraw/zinc/11/36/73/166113673.db2.gz WFKDPJRCBCBQNT-UHFFFAOYSA-N 0 0 99.133 0.309 50 30 in-vitro ACEARN C=C(C)C(=O)OCCN1CCOCC1 31302726 166113763 /nfs/dbraw/zinc/11/37/63/166113763.db2.gz MNZNJOQNLFEAKG-UHFFFAOYSA-N 0 0 199.250 0.438 50 30 ACEARN C=C(C)C(=O)OC 1680392 166113790 /nfs/dbraw/zinc/11/37/90/166113790.db2.gz VVQNEPGJFQJSBK-UHFFFAOYSA-N 0 0 100.117 0.736 50 30 endogenous,in-man ACEARN C=C(C)C(=O)OCCOCCOC 2522779 166113954 /nfs/dbraw/zinc/11/39/54/166113954.db2.gz DAVVKEZTUOGEAK-UHFFFAOYSA-N 0 0 188.223 0.769 50 30 in-vitro ACEARN C=C(C)C(=O)OCCN1CCNC1=O 2557058 166114135 /nfs/dbraw/zinc/11/41/35/166114135.db2.gz PFPUZMSQZJFLBK-UHFFFAOYSA-N 0 0 198.222 0.131 50 30 ACEARN C=C(C)C(=O)OC[C@H](C)O 2012294 166114257 /nfs/dbraw/zinc/11/42/57/166114257.db2.gz VHSHLMUCYSAUQU-LURJTMIESA-N 0 0 144.170 0.487 50 30 in-vitro ACEARN C=C(C)C1=NCCO1 57052 166114342 /nfs/dbraw/zinc/11/43/42/166114342.db2.gz LPIQIQPLUVLISR-UHFFFAOYSA-N 0 0 111.144 0.991 50 30 ACEARN C=C(C)C(=O)NC[C@H](C)O 2020157 166114369 /nfs/dbraw/zinc/11/43/69/166114369.db2.gz OKPYIWASQZGASP-LURJTMIESA-N 0 0 143.186 0.060 50 30 in-vitro ACEARN C=C(C)C(=O)NC[C@@H](C)O 2020158 166114383 /nfs/dbraw/zinc/11/43/83/166114383.db2.gz OKPYIWASQZGASP-ZCFIWIBFSA-N 0 0 143.186 0.060 50 30 in-vitro ACEARN C=C(C)C(=O)OCCCO 2035914 166114396 /nfs/dbraw/zinc/11/43/96/166114396.db2.gz GNSFRPWPOGYVLO-UHFFFAOYSA-N 0 0 144.170 0.488 50 30 ACEARN C=C(C)C(=O)O[C@H](C)CO 2012297 166114428 /nfs/dbraw/zinc/11/44/28/166114428.db2.gz ZMARGGQEAJXRFP-ZCFIWIBFSA-N 0 0 144.170 0.487 50 30 ACEARN C=C(C)C(=O)ON1C(=O)CCC1=O 100737699 166114432 /nfs/dbraw/zinc/11/44/32/166114432.db2.gz ACGJEMXWUYWELU-UHFFFAOYSA-N 0 0 183.163 0.170 50 30 in-vitro ACEARN C=C(C)C(=O)OCCO 1608929 166114462 /nfs/dbraw/zinc/11/44/62/166114462.db2.gz WOBHKFSMXKNTIM-UHFFFAOYSA-N 0 0 130.143 0.098 50 30 in-vitro ACEARN C=C(C)C(=O)OCCOCCO 2571942 166114559 /nfs/dbraw/zinc/11/45/59/166114559.db2.gz OLQFXOWPTQTLDP-UHFFFAOYSA-N 0 0 174.196 0.115 50 30 ACEARN C=C(C)C(=O)O[C@@H]1CCOC1=O 38363122 166114612 /nfs/dbraw/zinc/11/46/12/166114612.db2.gz QSUJHKWXLIQKEY-ZCFIWIBFSA-N 0 0 170.164 0.421 50 30 ACEARN C=C(C)C(=O)O[C@@H]1COC(=O)C1 39089765 166114631 /nfs/dbraw/zinc/11/46/31/166114631.db2.gz ZROFAXCQYPKWCY-LURJTMIESA-N 0 0 170.164 0.421 50 30 ACEARN C=C(C)C(=O)NCC(OC)OC 33638087 166114723 /nfs/dbraw/zinc/11/47/23/166114723.db2.gz MGARLISKINLYPI-UHFFFAOYSA-N 0 0 173.212 0.298 50 30 ACEARN C=C(C)C(=O)OC[C@@H](C)O 2012295 166114883 /nfs/dbraw/zinc/11/48/83/166114883.db2.gz VHSHLMUCYSAUQU-ZCFIWIBFSA-N 0 0 144.170 0.487 50 30 in-vitro ACEARN C=C(C)C(=O)OCCOC 1608910 166115142 /nfs/dbraw/zinc/11/51/42/166115142.db2.gz YXYJVFYWCLAXHO-UHFFFAOYSA-N 0 0 144.170 0.752 50 30 investigational ACEARN C=C(C)C(=O)O[C@@H](C)CO 2012296 166115214 /nfs/dbraw/zinc/11/52/14/166115214.db2.gz ZMARGGQEAJXRFP-LURJTMIESA-N 0 0 144.170 0.487 50 30 ACEARN C=C(C)C(=O)O[C@H]1COC(=O)C1 39089764 166115379 /nfs/dbraw/zinc/11/53/79/166115379.db2.gz ZROFAXCQYPKWCY-ZCFIWIBFSA-N 0 0 170.164 0.421 50 30 ACEARN C=C(C)C(=O)O[C@H]1CCOC1=O 38363124 166115409 /nfs/dbraw/zinc/11/54/09/166115409.db2.gz QSUJHKWXLIQKEY-LURJTMIESA-N 0 0 170.164 0.421 50 30 ACEARN C=C(C)C(=O)OC[C@H]1CO1 485817 166115419 /nfs/dbraw/zinc/11/54/19/166115419.db2.gz VOZRXNHHFUQHIL-ZCFIWIBFSA-N 0 0 142.154 0.505 50 30 in-vitro ACEARN C=C(C)C(N)=O 1608589 166115570 /nfs/dbraw/zinc/11/55/70/166115570.db2.gz FQPSGWSUVKBHSU-UHFFFAOYSA-N 0 0 85.106 0.048 50 30 in-vitro ACEARN C=C(C)CCO 1712065 166116129 /nfs/dbraw/zinc/11/61/29/166116129.db2.gz CPJRRXSHAYUTGL-UHFFFAOYSA-N 0 0 86.134 0.945 50 30 endogenous,in-man ACEARN C=C(C)CCOS(C)(=O)=O 39278273 166117353 /nfs/dbraw/zinc/11/73/53/166117353.db2.gz ULTVGTZALNCPBA-UHFFFAOYSA-N 0 0 164.226 0.929 50 30 ACEARN C=C(C)CNC(=O)NC(=O)CC#N 71774334 166118398 /nfs/dbraw/zinc/11/83/98/166118398.db2.gz RWGAGVRFZSPKJN-UHFFFAOYSA-N 0 0 181.195 0.302 50 30 ACEARN C=C(C)CNC(N)=S 5601328 166119021 /nfs/dbraw/zinc/11/90/21/166119021.db2.gz ZWANTMRZNYWRIK-UHFFFAOYSA-N 0 0 130.216 0.396 50 30 in-vitro ACEARN C=C(C)CNC(=S)NC 3861374 166119611 /nfs/dbraw/zinc/11/96/11/166119611.db2.gz UUXUIXBWRPPCIS-UHFFFAOYSA-N 0 0 144.243 0.656 50 30 ACEARN C=C(C)CNC(=O)NCC 2173035 166120362 /nfs/dbraw/zinc/12/03/62/166120362.db2.gz AWIYBXFPRDUJPF-UHFFFAOYSA-N 0 0 142.202 0.882 50 30 ACEARN C=C(C)CN1C(=O)CCC1=O 2288955 166120621 /nfs/dbraw/zinc/12/06/21/166120621.db2.gz ZTRLLJCQHXNBEE-UHFFFAOYSA-N 0 0 153.181 0.712 50 30 ACEARN C=C(C)C[NH+]1CCN(CCO)CC1 49773787 166121558 /nfs/dbraw/zinc/12/15/58/166121558.db2.gz DRVNPNPMAYONRI-UHFFFAOYSA-N 0 0 184.283 0.172 50 30 ACEARN C=C(C)COC(N)=O 393731 166122205 /nfs/dbraw/zinc/12/22/05/166122205.db2.gz MNPKKYZUEZVQNJ-UHFFFAOYSA-N 0 0 115.132 0.658 50 30 in-vitro ACEARN C=C(C)CO 1661231 166122254 /nfs/dbraw/zinc/12/22/54/166122254.db2.gz BYDRTKVGBRTTIT-UHFFFAOYSA-N 0 0 72.107 0.555 50 30 ACEARN C=C(C)CNN 19171867 166122295 /nfs/dbraw/zinc/12/22/95/166122295.db2.gz WKWPTGYQIHKPSJ-UHFFFAOYSA-N 0 0 86.138 0.026 50 30 in-vitro ACEARN C=C(C)CON 39238182 166124499 /nfs/dbraw/zinc/12/44/99/166124499.db2.gz MMHDYJNACBDJRZ-UHFFFAOYSA-N 0 0 87.122 0.453 50 30 in-vitro ACEARN C=C(C)C[C@H]([NH3+])C(=O)[O-] 2046241 166124575 /nfs/dbraw/zinc/12/45/75/166124575.db2.gz PABWDKROPVYJBH-YFKPBYRVSA-N 0 0 129.159 0.365 50 30 in-vitro ACEARN C=C(C)C[C@H](N)C(=O)OC 38948741 166125219 /nfs/dbraw/zinc/12/52/19/166125219.db2.gz SQOGQAXYGUHWIR-LURJTMIESA-N 0 0 143.186 0.453 50 30 in-vitro ACEARN C=C(C)Cc1c(C)nc(N)[nH]c1=O 17837623 166125241 /nfs/dbraw/zinc/12/52/41/166125241.db2.gz GNCYVCDDPOUJMX-UHFFFAOYSA-N 0 0 179.223 0.779 50 30 biogenic ACEARN C=C(C)COc1ccc(=O)[nH]n1 2446778 166125480 /nfs/dbraw/zinc/12/54/80/166125480.db2.gz WBYXCZCZQNPARO-UHFFFAOYSA-N 0 0 166.180 0.725 50 30 ACEARN C=C(C)C[C@@H]([NH3+])C(=O)[O-] 1584112 166126070 /nfs/dbraw/zinc/12/60/70/166126070.db2.gz PABWDKROPVYJBH-RXMQYKEDSA-N 0 0 129.159 0.365 50 30 in-vitro ACEARN C=C(C)[NH2+]CC(=O)[O-] 100977380 166127628 /nfs/dbraw/zinc/12/76/28/166127628.db2.gz BZQJDQJGEICFFG-UHFFFAOYSA-N 0 0 115.132 0.194 50 30 ACEARN C=C(C)[C@H](C)O 2015849 166129751 /nfs/dbraw/zinc/12/97/51/166129751.db2.gz JEYLKNVLTAPJAF-YFKPBYRVSA-N 0 0 86.134 0.943 50 30 endogenous,in-man ACEARN C=C(C)[C@@](C)([NH3+])CC(=O)[O-] 72481784 166129951 /nfs/dbraw/zinc/12/99/51/166129951.db2.gz KAMQUXAFIMGJET-ZETCQYMHSA-N 0 0 143.186 0.755 50 30 ACEARN C=C(C)[C@@]1(C)CC(=O)N1 72481869 166130164 /nfs/dbraw/zinc/13/01/64/166130164.db2.gz OSXXYGGOROUGQQ-SSDOTTSWSA-N 0 0 125.171 0.841 50 30 ACEARN C=C(C)[C@]1(C)CC(=O)N1 72481868 166131304 /nfs/dbraw/zinc/13/13/04/166131304.db2.gz OSXXYGGOROUGQQ-ZETCQYMHSA-N 0 0 125.171 0.841 50 30 ACEARN C=C(C)[C@](C)([NH3+])CC(=O)[O-] 72481783 166131767 /nfs/dbraw/zinc/13/17/67/166131767.db2.gz KAMQUXAFIMGJET-SSDOTTSWSA-N 0 0 143.186 0.755 50 30 ACEARN C=C(C)c1nc(N)nc(N)n1 492979 166132652 /nfs/dbraw/zinc/13/26/52/166132652.db2.gz HEFKYCRVGSQGCR-UHFFFAOYSA-N 0 0 151.173 0.069 50 30 ACEARN C=C(CC(=O)OC)C(=O)OC 1699952 166134195 /nfs/dbraw/zinc/13/41/95/166134195.db2.gz ZWWQRMFIZFPUAA-UHFFFAOYSA-N 0 0 158.153 0.279 50 30 in-vitro ACEARN C=C(CC)CO 38665022 166134429 /nfs/dbraw/zinc/13/44/29/166134429.db2.gz JKLUVCHKXQJGIG-UHFFFAOYSA-N 0 0 86.134 0.945 50 30 in-vitro ACEARN C=C(Cl)C[C@H](O)CO 43763362 166135572 /nfs/dbraw/zinc/13/55/72/166135572.db2.gz IYMYRBZIJDFMIV-YFKPBYRVSA-N 0 0 136.578 0.482 50 30 ACEARN C=C(Cl)CS(N)(=O)=O 95218195 166136593 /nfs/dbraw/zinc/13/65/93/166136593.db2.gz FSXJTMMORYBFSC-UHFFFAOYSA-N 0 0 155.606 0.027 50 30 in-vitro ACEARN C=C(Cl)C[C@H]([NH3+])C(=O)[O-] 901922 166136714 /nfs/dbraw/zinc/13/67/14/166136714.db2.gz WLZNZXQYFWOBGU-BYPYZUCNSA-N 0 0 149.577 0.541 50 30 in-vitro ACEARN C=C(Cl)C[C@@H]([NH3+])C(=O)[O-] 1584103 166136773 /nfs/dbraw/zinc/13/67/73/166136773.db2.gz WLZNZXQYFWOBGU-SCSAIBSYSA-N 0 0 149.577 0.541 50 30 in-vitro ACEARN C=C(Cl)CO 1562139 166137817 /nfs/dbraw/zinc/13/78/17/166137817.db2.gz OSCXYTRISGREIM-UHFFFAOYSA-N 0 0 92.525 0.731 50 30 ACEARN C=C(F)CO 5192546 166138653 /nfs/dbraw/zinc/13/86/53/166138653.db2.gz XEIHLEMBJXRLEI-UHFFFAOYSA-N 0 0 76.070 0.462 50 30 in-vitro ACEARN C=C1C(=O)C2CCN1CC2 155189 166141116 /nfs/dbraw/zinc/14/11/16/166141116.db2.gz NHPWIWAGVOXDPU-UHFFFAOYSA-N 0 0 137.182 0.795 50 30 in-vitro ACEARN C=C1CC(=O)O1 1609482 166143626 /nfs/dbraw/zinc/14/36/26/166143626.db2.gz WASQWSOJHCZDFK-UHFFFAOYSA-N 0 0 84.074 0.447 50 30 ACEARN C=C1C(=O)[C@@H]2CCCO[C@H]12 71786107 166144007 /nfs/dbraw/zinc/14/40/07/166144007.db2.gz NIMWQZGPSLPGEJ-POYBYMJQSA-N 0 0 138.166 0.921 50 30 ACEARN C=C1C(=O)O[C@@H]2C[C@](C)(O)C(=O)C[C@H]12 38672526 166144112 /nfs/dbraw/zinc/14/41/12/166144112.db2.gz GFSTVWDPRTWASK-XSSZXYGBSA-N 0 0 196.202 0.198 50 30 biogenic,in-vitro ACEARN C=C1CC(C)(C)NC1=O 34410669 166144255 /nfs/dbraw/zinc/14/42/55/166144255.db2.gz MWCXFAZRURQVTI-UHFFFAOYSA-N 0 0 125.171 0.841 50 30 ACEARN C=C1CC(CO)C1 32147023 166144462 /nfs/dbraw/zinc/14/44/62/166144462.db2.gz NCCDWBWIMWQQOM-UHFFFAOYSA-N 0 0 98.145 0.945 50 30 ACEARN C=C1CCC(=O)O1 2015886 166144505 /nfs/dbraw/zinc/14/45/05/166144505.db2.gz SIFBVNDLLGPEKT-UHFFFAOYSA-N 0 0 98.101 0.837 50 30 in-vitro ACEARN C=C1CC(C(N)=O)C1 66309168 166144569 /nfs/dbraw/zinc/14/45/69/166144569.db2.gz XFMLZFZOMSZYLA-UHFFFAOYSA-N 0 0 111.144 0.438 50 30 ACEARN C=C1CC(/C(N)=N\O)C1 39711884 166144744 /nfs/dbraw/zinc/14/47/44/166144744.db2.gz YTBCOSSJXCVEMI-UHFFFAOYSA-N 0 0 126.159 0.699 50 30 ACEARN C=C1CCOC1=O 1740871 166146989 /nfs/dbraw/zinc/14/69/89/166146989.db2.gz GSLDEZOOOSBFGP-UHFFFAOYSA-N 0 0 98.101 0.490 50 30 biogenic,in-vitro ACEARN C=C1C[C@H]1CO 32152158 166148105 /nfs/dbraw/zinc/14/81/05/166148105.db2.gz CQFQAARMEJVWAL-YFKPBYRVSA-N 0 0 84.118 0.555 50 30 ACEARN C=C1C[C@@H](C)OC1=O 1561234 166148399 /nfs/dbraw/zinc/14/83/99/166148399.db2.gz KYLUHLJIAMFYKW-RXMQYKEDSA-N 0 0 112.128 0.878 50 30 in-vitro ACEARN C=C1C[C@H](C)OC1=O 2029958 166149157 /nfs/dbraw/zinc/14/91/57/166149157.db2.gz KYLUHLJIAMFYKW-YFKPBYRVSA-N 0 0 112.128 0.878 50 30 in-vitro ACEARN C=C1CN[C@H](C(=O)OC)C1 39087323 166149436 /nfs/dbraw/zinc/14/94/36/166149436.db2.gz LJGDVVRRCYVQKF-LURJTMIESA-N 0 0 141.170 0.078 50 30 ACEARN C=C1C[C@@H]1CO 32152163 166149750 /nfs/dbraw/zinc/14/97/50/166149750.db2.gz CQFQAARMEJVWAL-RXMQYKEDSA-N 0 0 84.118 0.555 50 30 ACEARN C=CC(=O)[C@H](C)C(=O)OC 5671376 166158117 /nfs/dbraw/zinc/15/81/17/166158117.db2.gz BPIVHRHASJAQFZ-YFKPBYRVSA-N 0 0 142.154 0.551 50 30 ACEARN C=CC(=O)OCCC#N 1561512 166158815 /nfs/dbraw/zinc/15/88/15/166158815.db2.gz AEPWOCLBLLCOGZ-UHFFFAOYSA-N 0 0 125.127 0.629 50 30 in-vitro ACEARN C=CC(=O)[C@@H](C)C(=O)OC 5674017 166159773 /nfs/dbraw/zinc/15/97/73/166159773.db2.gz BPIVHRHASJAQFZ-RXMQYKEDSA-N 0 0 142.154 0.551 50 30 ACEARN C=CC(C)(C)O 1733761 166160578 /nfs/dbraw/zinc/16/05/78/166160578.db2.gz HNVRRHSXBLFLIG-UHFFFAOYSA-N 0 0 86.134 0.943 50 30 endogenous,in-man ACEARN C=CC1(O)CCOCC1 1757878 166161425 /nfs/dbraw/zinc/16/14/25/166161425.db2.gz SBQQUBMTHFCTBP-UHFFFAOYSA-N 0 0 128.171 0.714 50 30 ACEARN C=CC1(O)COC(C)(C)OC1 40566690 166161986 /nfs/dbraw/zinc/16/19/86/166161986.db2.gz GQXRFZKRWQOCST-UHFFFAOYSA-N 0 0 158.197 0.686 50 30 ACEARN C=CC(OC)OC 404650 166162199 /nfs/dbraw/zinc/16/21/99/166162199.db2.gz OBWGMYALGNDUNM-UHFFFAOYSA-N 0 0 102.133 0.791 50 30 in-vitro ACEARN C=CC(C)=O 1680420 166162570 /nfs/dbraw/zinc/16/25/70/166162570.db2.gz FUSUHKVFWTUUBE-UHFFFAOYSA-N 0 0 70.091 0.761 50 30 biogenic,in-vitro ACEARN C=CC1OCCO1 396113 166162580 /nfs/dbraw/zinc/16/25/80/166162580.db2.gz KKBHSBATGOQADJ-UHFFFAOYSA-N 0 0 100.117 0.545 50 30 ACEARN C=CC(O)C=C 1845568 166162752 /nfs/dbraw/zinc/16/27/52/166162752.db2.gz ICMWSAALRSINTC-UHFFFAOYSA-N 0 0 84.118 0.719 50 30 ACEARN C=CCC(CC)(CO)CO 90586549 166163329 /nfs/dbraw/zinc/16/33/29/166163329.db2.gz QZMSJXAOPCOVMI-UHFFFAOYSA-N 0 0 144.214 0.944 50 30 in-vitro ACEARN C=CCC(N)=O 2525865 166163538 /nfs/dbraw/zinc/16/35/38/166163538.db2.gz ABBZJHFBQXYTLU-UHFFFAOYSA-N 0 0 85.106 0.048 50 30 in-vitro ACEARN C=CCC(C(=O)OC)C(=O)OC 403220 166163541 /nfs/dbraw/zinc/16/35/41/166163541.db2.gz VZNFVLWVVHHMBG-UHFFFAOYSA-N 0 0 172.180 0.525 50 30 ACEARN C=CCC1(CC)C(=O)NC(=O)NC1=O 18208556 166164173 /nfs/dbraw/zinc/16/41/73/166164173.db2.gz QPADNTZLUBYNEN-UHFFFAOYSA-N 0 0 196.206 0.325 50 30 ACEARN C=CCC(=O)OC 389875 166164300 /nfs/dbraw/zinc/16/43/00/166164300.db2.gz GITITJADGZYSRL-UHFFFAOYSA-N 0 0 100.117 0.736 50 30 ACEARN C=CCC(=O)ON1C(=O)CCC1=O 100012625 166164538 /nfs/dbraw/zinc/16/45/38/166164538.db2.gz ATYWAFUUESAUHS-UHFFFAOYSA-N 0 0 183.163 0.170 50 30 ACEARN C=CCC1(S(N)(=O)=O)CC1 39053872 166164838 /nfs/dbraw/zinc/16/48/38/166164838.db2.gz JQLQQPTXRBSHPF-UHFFFAOYSA-N 0 0 161.226 0.384 50 30 in-vitro ACEARN C=CCC1(O)COC1 45028302 166164948 /nfs/dbraw/zinc/16/49/48/166164948.db2.gz YSSORDAPEBFRKL-UHFFFAOYSA-N 0 0 114.144 0.324 50 30 ACEARN C=CCC(=O)NC 39398539 166164980 /nfs/dbraw/zinc/16/49/80/166164980.db2.gz LRSCEVQEEBMAHN-UHFFFAOYSA-N 0 0 99.133 0.309 50 30 ACEARN C=CCC=O 1530355 166165787 /nfs/dbraw/zinc/16/57/87/166165787.db2.gz IWJMQXOBCQTQCF-UHFFFAOYSA-N 0 0 70.091 0.761 50 30 ACEARN C=CCCC[C@H]([NH3+])C(=O)[O-] 2388370 166166693 /nfs/dbraw/zinc/16/66/93/166166693.db2.gz OOOVDVSHGOKTNT-LURJTMIESA-N 0 0 143.186 0.755 50 30 in-vitro ACEARN C=CCCC[C@@H]([NH3+])C(=O)[O-] 34307034 166166799 /nfs/dbraw/zinc/16/67/99/166166799.db2.gz OOOVDVSHGOKTNT-ZCFIWIBFSA-N 0 0 143.186 0.755 50 30 in-vitro ACEARN C=CCCCS(N)(=O)=O 36436787 166167486 /nfs/dbraw/zinc/16/74/86/166167486.db2.gz GUYDOCPILYZNEK-UHFFFAOYSA-N 0 0 149.215 0.241 50 30 ACEARN C=CCCON 34222925 166167490 /nfs/dbraw/zinc/16/74/90/166167490.db2.gz NFUCOPAOVWCNFH-UHFFFAOYSA-N 0 0 87.122 0.453 50 30 in-vitro ACEARN C=CCCOC(=O)[C@H](C)O 39069335 166167794 /nfs/dbraw/zinc/16/77/94/166167794.db2.gz JUMWMTWQAVPKAV-LURJTMIESA-N 0 0 144.170 0.487 50 30 ACEARN C=CCCOC(=O)[C@@H](C)O 90760655 166168124 /nfs/dbraw/zinc/16/81/24/166168124.db2.gz JUMWMTWQAVPKAV-ZCFIWIBFSA-N 0 0 144.170 0.487 50 30 ACEARN C=CCCCO 1632700 166168423 /nfs/dbraw/zinc/16/84/23/166168423.db2.gz LQAVWYMTUMSFBE-UHFFFAOYSA-N 0 0 86.134 0.945 50 30 in-vitro ACEARN C=CCCO 1530356 166168476 /nfs/dbraw/zinc/16/84/76/166168476.db2.gz ZSPTYLOMNJNZNG-UHFFFAOYSA-N 0 0 72.107 0.555 50 30 endogenous,in-man ACEARN C=CCCc1nnc(N)o1 43830247 166169059 /nfs/dbraw/zinc/16/90/59/166169059.db2.gz FCBUPIUJNJNYPK-UHFFFAOYSA-N 0 0 139.158 0.770 50 30 in-vitro ACEARN C=CCC[C@@H]1CC(=O)N1 39147365 166169139 /nfs/dbraw/zinc/16/91/39/166169139.db2.gz HLZPCHICPUFEAJ-ZCFIWIBFSA-N 0 0 125.171 0.841 50 30 ACEARN C=CCC[C@@H](N)C(=O)OCC 70592668 166169198 /nfs/dbraw/zinc/16/91/98/166169198.db2.gz LIQJLTLJINLIAF-SSDOTTSWSA-N 0 0 157.213 0.843 50 30 in-vitro ACEARN C=CCC[C@@H]([NH3+])CC(=O)[O-] 44220229 166169820 /nfs/dbraw/zinc/16/98/20/166169820.db2.gz IAWLQRWQXWXELQ-ZCFIWIBFSA-N 0 0 143.186 0.755 50 30 ACEARN C=CCC[C@H](N)C(=O)OC 34539065 166170006 /nfs/dbraw/zinc/17/00/06/166170006.db2.gz PXKKJZHRWICJMF-LURJTMIESA-N 0 0 143.186 0.453 50 30 ACEARN C=CCC[C@H]([NH3+])C(=O)[O-] 13352463 166170015 /nfs/dbraw/zinc/17/00/15/166170015.db2.gz NPSWHDAHNWWMEG-YFKPBYRVSA-N 0 0 129.159 0.365 50 30 in-vitro ACEARN C=CCC[C@@H]([NH3+])C(=O)[O-] 13352467 166170451 /nfs/dbraw/zinc/17/04/51/166170451.db2.gz NPSWHDAHNWWMEG-RXMQYKEDSA-N 0 0 129.159 0.365 50 30 in-vitro ACEARN C=CCC[C@@H](N)C(=O)OC 34539064 166170715 /nfs/dbraw/zinc/17/07/15/166170715.db2.gz PXKKJZHRWICJMF-ZCFIWIBFSA-N 0 0 143.186 0.453 50 30 ACEARN C=CCC[C@H]1CC(=O)N1 39147366 166170836 /nfs/dbraw/zinc/17/08/36/166170836.db2.gz HLZPCHICPUFEAJ-LURJTMIESA-N 0 0 125.171 0.841 50 30 ACEARN C=CCC[C@H](N)C(=O)OCC 70592669 166170849 /nfs/dbraw/zinc/17/08/49/166170849.db2.gz LIQJLTLJINLIAF-ZETCQYMHSA-N 0 0 157.213 0.843 50 30 in-vitro ACEARN C=CCC[C@H]([NH3+])CC(=O)[O-] 44220225 166170899 /nfs/dbraw/zinc/17/08/99/166170899.db2.gz IAWLQRWQXWXELQ-LURJTMIESA-N 0 0 143.186 0.755 50 30 ACEARN C=CCN(C=O)CC=C 394527 166171262 /nfs/dbraw/zinc/17/12/62/166171262.db2.gz CVVVRVRQWUMYNX-UHFFFAOYSA-N 0 0 125.171 0.817 50 30 in-vitro ACEARN C=CCN(CC=C)C(=O)[C@@H](C)O 1712694 166171889 /nfs/dbraw/zinc/17/18/89/166171889.db2.gz RYDSICAGQMSXNW-MRVPVSSYSA-N 0 0 169.224 0.568 50 30 ACEARN C=CCN(CC=C)C(=O)[C@H](C)O 5641120 166173564 /nfs/dbraw/zinc/17/35/64/166173564.db2.gz RYDSICAGQMSXNW-QMMMGPOBSA-N 0 0 169.224 0.568 50 30 ACEARN C=CCN(C)C(C)=O 34291091 166173960 /nfs/dbraw/zinc/17/39/60/166173960.db2.gz HLNSIFBJBPSASG-UHFFFAOYSA-N 0 0 113.160 0.651 50 30 in-vitro ACEARN C=CCN(C)S(C)(=O)=O 39290917 166173991 /nfs/dbraw/zinc/17/39/91/166173991.db2.gz VMBUORCYWKIZIH-UHFFFAOYSA-N 0 0 149.215 0.064 50 30 ACEARN C=CCN(C)C(N)=O 34227096 166174230 /nfs/dbraw/zinc/17/42/30/166174230.db2.gz WMYLQUMMERNLNE-UHFFFAOYSA-N 0 0 114.148 0.183 50 30 ACEARN C=CCN(C(=O)NC)C1CC1 95458684 166174453 /nfs/dbraw/zinc/17/44/53/166174453.db2.gz FHFCDJDJNRMZOW-UHFFFAOYSA-N 0 0 154.213 0.976 50 30 ACEARN C=CCN1C(=O)C(C)=C(C)[C@@H]1O 9615175 166174871 /nfs/dbraw/zinc/17/48/71/166174871.db2.gz UVKNWADERUIOIU-QMMMGPOBSA-N 0 0 167.208 0.669 50 30 ACEARN C=CCN1C(=O)[C@H](C)NC1=S 1303741 166174950 /nfs/dbraw/zinc/17/49/50/166174950.db2.gz SWGXBUZJLLMBHI-YFKPBYRVSA-N 0 0 170.237 0.278 50 30 ACEARN C=CC[N@H+]1CCC[C@@H]1C(=O)[O-] 8699064 166175049 /nfs/dbraw/zinc/17/50/49/166175049.db2.gz DOGFGDKIOOAKNQ-SSDOTTSWSA-N 0 0 155.197 0.721 50 30 in-vitro ACEARN C=CCN1C(=O)C=CC1=O 1720445 166175114 /nfs/dbraw/zinc/17/51/14/166175114.db2.gz PSFDAYXWBWRTSM-UHFFFAOYSA-N 0 0 137.138 0.097 50 30 ACEARN C=CCN1C(=O)O[C@@H](C)C1=O 2036724 166175126 /nfs/dbraw/zinc/17/51/26/166175126.db2.gz XWZXRENCCHMZNF-YFKPBYRVSA-N 0 0 155.153 0.540 50 30 in-man ACEARN C=CCN1CC(=O)CCC1=O 39080481 166175241 /nfs/dbraw/zinc/17/52/41/166175241.db2.gz MUDXHDUUTQZHFM-UHFFFAOYSA-N 0 0 153.181 0.364 50 30 ACEARN C=CC[NH+]1CCC(C(=O)[O-])CC1 8699142 166175522 /nfs/dbraw/zinc/17/55/22/166175522.db2.gz YATPBXLNVFLVJQ-UHFFFAOYSA-N 0 0 169.224 0.969 50 30 ACEARN C=CCN1C(=O)C(=O)C2=CCC=C[C@H]21 4825529 166175552 /nfs/dbraw/zinc/17/55/52/166175552.db2.gz IQCGMUPTHFNNDH-DTWKUNHWSA-N 0 0 189.214 0.695 50 30 ACEARN C=CCN1C(=O)NC(C)(C)C1=O 162773 166175630 /nfs/dbraw/zinc/17/56/30/166175630.db2.gz HOJYCNSTMZLRCV-UHFFFAOYSA-N 0 0 168.196 0.503 50 30 ACEARN C=CCN1C(=O)[C@H]2CCCN2C1=S 93345 166175802 /nfs/dbraw/zinc/17/58/02/166175802.db2.gz PQAZWMLMERRPEK-SSDOTTSWSA-N 0 0 196.275 0.764 50 30 ACEARN C=CCN1CCCS1(=O)=O 35031447 166175919 /nfs/dbraw/zinc/17/59/19/166175919.db2.gz BGTFGNCOHDJRAL-UHFFFAOYSA-N 0 0 161.226 0.208 50 30 ACEARN C=CCN(CC=O)C(=O)OCC 38220490 166176008 /nfs/dbraw/zinc/17/60/08/166176008.db2.gz IQQODTFRDRREIO-UHFFFAOYSA-N 0 0 171.196 0.830 50 30 in-vitro ACEARN C=CCN1CCCC1=O 3865393 166176248 /nfs/dbraw/zinc/17/62/48/166176248.db2.gz DURRSEGFTCZKMK-UHFFFAOYSA-N 0 0 125.171 0.795 50 30 in-vitro ACEARN C=CCN1C(=O)[C@@H]2CCCN2C1=S 93346 166176360 /nfs/dbraw/zinc/17/63/60/166176360.db2.gz PQAZWMLMERRPEK-ZETCQYMHSA-N 0 0 196.275 0.764 50 30 ACEARN C=CCN1C(=O)CN(C)C1=S 2799860 166176463 /nfs/dbraw/zinc/17/64/63/166176463.db2.gz CSOZJWJXTNWDRD-UHFFFAOYSA-N 0 0 170.237 0.231 50 30 ACEARN C=CCN1C(=O)C(=O)C2=CCC=C[C@H]21 4825532 166176612 /nfs/dbraw/zinc/17/66/12/166176612.db2.gz IQCGMUPTHFNNDH-RKDXNWHRSA-N 0 0 189.214 0.695 50 30 ACEARN C=CCN1C(=O)NC(C)(C)[C@@H]1O 1274612 166176688 /nfs/dbraw/zinc/17/66/88/166176688.db2.gz ALBNDLAJPXRRHB-LURJTMIESA-N 0 0 170.212 0.295 50 30 ACEARN C=CCN1C(=O)NC(C)(C)[C@H]1O 1274611 166176693 /nfs/dbraw/zinc/17/66/93/166176693.db2.gz ALBNDLAJPXRRHB-ZCFIWIBFSA-N 0 0 170.212 0.295 50 30 ACEARN 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GXQZPBXJDOJFSG-QMMMGPOBSA-N 0 0 169.224 0.969 50 30 ACEARN C=CCNC(=S)NCCO 13597232 166177261 /nfs/dbraw/zinc/17/72/61/166177261.db2.gz VUVPNTYTOUGMDG-UHFFFAOYSA-N 0 0 160.242 0.040 50 30 ACEARN C=CCN1C(=O)[C@@H](C)NC1=S 1303743 166177329 /nfs/dbraw/zinc/17/73/29/166177329.db2.gz SWGXBUZJLLMBHI-RXMQYKEDSA-N 0 0 170.237 0.278 50 30 ACEARN C=CCN1C(=O)C(C)=C(C)[C@H]1O 9615174 166177592 /nfs/dbraw/zinc/17/75/92/166177592.db2.gz UVKNWADERUIOIU-MRVPVSSYSA-N 0 0 167.208 0.669 50 30 ACEARN C=CC[N@H+]1CCC[C@@H](C(=O)[O-])C1 16082879 166177690 /nfs/dbraw/zinc/17/76/90/166177690.db2.gz GXQZPBXJDOJFSG-MRVPVSSYSA-N 0 0 169.224 0.969 50 30 ACEARN C=CC[N@H+]1CCC[C@H]1C(=O)[O-] 8699065 166178340 /nfs/dbraw/zinc/17/83/40/166178340.db2.gz DOGFGDKIOOAKNQ-ZETCQYMHSA-N 0 0 155.197 0.721 50 30 in-vitro ACEARN C=CCN1CCN(C(=O)C2CC2)CC1 20160871 166178599 /nfs/dbraw/zinc/17/85/99/166178599.db2.gz WPXSKDCEKBLBPN-UHFFFAOYSA-N 0 0 194.278 0.727 50 30 ACEARN C=CCN1CCNC1=O 5157763 166178643 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166195091 /nfs/dbraw/zinc/19/50/91/166195091.db2.gz VOUUWXIXEHVXMT-UHFFFAOYSA-N 0 0 166.184 0.071 50 30 ACEARN C=CCOCCC=O 1653065 166195372 /nfs/dbraw/zinc/19/53/72/166195372.db2.gz SNWWCBGKESDYKE-UHFFFAOYSA-N 0 0 114.144 0.778 50 30 ACEARN C=CCOC1COC1 5193661 166195429 /nfs/dbraw/zinc/19/54/29/166195429.db2.gz NONFBYUIHZQHQT-UHFFFAOYSA-N 0 0 114.144 0.588 50 30 in-vitro ACEARN C=CCOCC(O)COCC=C 2575209 166195453 /nfs/dbraw/zinc/19/54/53/166195453.db2.gz OFLGYLDXUIXHQY-UHFFFAOYSA-N 0 0 172.224 0.753 50 30 ACEARN C=CCO[C@@H]1CCS(=O)(=O)C1 3866029 166195575 /nfs/dbraw/zinc/19/55/75/166195575.db2.gz CPYGYTPZLDSIKS-SSDOTTSWSA-N 0 0 176.237 0.376 50 30 in-vitro ACEARN C=CCOCC(CC)(CO)CO 2031445 166195651 /nfs/dbraw/zinc/19/56/51/166195651.db2.gz LZDXRPVSAKWYDH-UHFFFAOYSA-N 0 0 174.240 0.570 50 30 ACEARN C=CCOC(=O)[C@H](C)O 1591815 166195657 /nfs/dbraw/zinc/19/56/57/166195657.db2.gz CYFIHPJVHCCGTF-YFKPBYRVSA-N 0 0 130.143 0.096 50 30 in-vitro ACEARN C=CCOC(=O)[C@H](O)C=C 2159825 166195787 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/nfs/dbraw/zinc/19/61/36/166196136.db2.gz XDDFHYGCEREWAN-VHSXEESVSA-N 0 0 199.250 0.594 50 30 ACEARN C=CCOC(C)=O 1683665 166196184 /nfs/dbraw/zinc/19/61/84/166196184.db2.gz FWZUNOYOVVKUNF-UHFFFAOYSA-N 0 0 100.117 0.736 50 30 ACEARN C=CCOCOC 79162929 166196198 /nfs/dbraw/zinc/19/61/98/166196198.db2.gz ZITJIDNECMXYMH-UHFFFAOYSA-N 0 0 102.133 0.793 50 30 ACEARN C=CCOCCO 1664999 166196229 /nfs/dbraw/zinc/19/62/29/166196229.db2.gz GCYHRYNSUGLLMA-UHFFFAOYSA-N 0 0 102.133 0.181 50 30 in-vitro ACEARN C=CCOC[C@H]1CO1 1596386 166196232 /nfs/dbraw/zinc/19/62/32/166196232.db2.gz LSWYGACWGAICNM-LURJTMIESA-N 0 0 114.144 0.588 50 30 ACEARN C=CCOCCCO 2571905 166196262 /nfs/dbraw/zinc/19/62/62/166196262.db2.gz JTWOSPUWOVJQHH-UHFFFAOYSA-N 0 0 116.160 0.571 50 30 ACEARN C=CCON 1716621 166196285 /nfs/dbraw/zinc/19/62/85/166196285.db2.gz KPTCZURLWZSRKB-UHFFFAOYSA-N 0 0 73.095 0.063 50 30 in-vitro ACEARN C=CCO[C@H]1CCS(=O)(=O)C1 3866030 166197253 /nfs/dbraw/zinc/19/72/53/166197253.db2.gz CPYGYTPZLDSIKS-ZETCQYMHSA-N 0 0 176.237 0.376 50 30 in-vitro ACEARN C=CCS(=O)(=O)CC 5863776 166198276 /nfs/dbraw/zinc/19/82/76/166198276.db2.gz QVPMTBXAMZJINK-UHFFFAOYSA-N 0 0 134.200 0.607 50 30 ACEARN C=CCSC[C@@H]([NH3+])C(=O)[O-] 1621720 166198299 /nfs/dbraw/zinc/19/82/99/166198299.db2.gz ZFAHNWWNDFHPOH-RXMQYKEDSA-N 0 0 161.226 0.318 50 30 endogenous,in-man ACEARN C=CCOn1ccccc1=O 45069184 166198336 /nfs/dbraw/zinc/19/83/36/166198336.db2.gz BNRIUFRTRWYPBA-UHFFFAOYSA-N 0 0 151.165 0.463 50 30 ACEARN C=CCOn1ccnc1 4002507 166198439 /nfs/dbraw/zinc/19/84/39/166198439.db2.gz OXQDKQMTLFEFOJ-UHFFFAOYSA-N 0 0 124.143 0.498 50 30 ACEARN C=CCSC[C@H]([NH3+])C(=O)[O-] 2517162 166198447 /nfs/dbraw/zinc/19/84/47/166198447.db2.gz ZFAHNWWNDFHPOH-YFKPBYRVSA-N 0 0 161.226 0.318 50 30 endogenous,in-man ACEARN C=CC[C@@H](C)O 2031653 166198815 /nfs/dbraw/zinc/19/88/15/166198815.db2.gz ZHZCYWWNFQUZOR-RXMQYKEDSA-N 0 0 86.134 0.943 50 30 in-vitro ACEARN C=CCS(C)(=O)=O 1596064 166199040 /nfs/dbraw/zinc/19/90/40/166199040.db2.gz WOPDMJYIAAXDMN-UHFFFAOYSA-N 0 0 120.173 0.217 50 30 biogenic,in-man ACEARN C=CCSc1nc(O)cc(=O)n1C 2871109 166199139 /nfs/dbraw/zinc/19/91/39/166199139.db2.gz BLTFKFGUGUEREP-UHFFFAOYSA-N 0 0 198.247 0.764 50 30 ACEARN C=CCSc1nc(N)n[nH]1 2341236 166199153 /nfs/dbraw/zinc/19/91/53/166199153.db2.gz PDICOVQLIAKCRF-UHFFFAOYSA-N 0 0 156.214 0.665 50 30 ACEARN C=CC[C@@H]([NH3+])CC(=O)[O-] 2385908 166199494 /nfs/dbraw/zinc/19/94/94/166199494.db2.gz UEMNCMYSSFWTCS-RXMQYKEDSA-N 0 0 129.159 0.365 50 30 in-vitro ACEARN C=CC[C@@H](N)C(=O)OC 13356409 166200690 /nfs/dbraw/zinc/20/06/90/166200690.db2.gz JHQZRHILTYGZQL-RXMQYKEDSA-N 0 0 129.159 0.063 50 30 in-vitro ACEARN C=CC[C@@]1(CF)CC(=O)CC(=O)N1 63772464 166202105 /nfs/dbraw/zinc/20/21/05/166202105.db2.gz GCRHKYIPOFPADP-VIFPVBQESA-N 0 0 185.198 0.750 50 30 ACEARN C=CC[C@H](C)O 1692450 166202321 /nfs/dbraw/zinc/20/23/21/166202321.db2.gz ZHZCYWWNFQUZOR-YFKPBYRVSA-N 0 0 86.134 0.943 50 30 ACEARN C=CC[C@@H]1COCCO1 71773358 166202428 /nfs/dbraw/zinc/20/24/28/166202428.db2.gz UUZJOJMXNKPVSW-SSDOTTSWSA-N 0 0 128.171 0.978 50 30 ACEARN C=CC[C@@]1(C(=O)[O-])CCC[NH2+]1 4241273 166202548 /nfs/dbraw/zinc/20/25/48/166202548.db2.gz WRBBRKMXTLLAOB-QMMMGPOBSA-N 0 0 155.197 0.769 50 30 in-vitro ACEARN C=CC[C@@](C)([NH3+])C(=O)[O-] 21989261 166202610 /nfs/dbraw/zinc/20/26/10/166202610.db2.gz QMBTZYHBJFPEJB-ZCFIWIBFSA-N 0 0 129.159 0.365 50 30 biogenic ACEARN C=CC[C@H](N)C(=O)OC 13356413 166203815 /nfs/dbraw/zinc/20/38/15/166203815.db2.gz JHQZRHILTYGZQL-YFKPBYRVSA-N 0 0 129.159 0.063 50 30 in-vitro ACEARN C=CC[C@H]([NH3+])CC(=O)[O-] 2575672 166203880 /nfs/dbraw/zinc/20/38/80/166203880.db2.gz UEMNCMYSSFWTCS-YFKPBYRVSA-N 0 0 129.159 0.365 50 30 in-vitro ACEARN C=CC[C@]1(CF)CC(=O)CC(=O)N1 63772463 166204929 /nfs/dbraw/zinc/20/49/29/166204929.db2.gz GCRHKYIPOFPADP-SECBINFHSA-N 0 0 185.198 0.750 50 30 ACEARN C=CC[C@]1(C(=O)[O-])CCC[NH2+]1 2527729 166205476 /nfs/dbraw/zinc/20/54/76/166205476.db2.gz WRBBRKMXTLLAOB-MRVPVSSYSA-N 0 0 155.197 0.769 50 30 ACEARN C=CC[C@](C)([NH3+])C(=O)[O-] 2517021 166205603 /nfs/dbraw/zinc/20/56/03/166205603.db2.gz QMBTZYHBJFPEJB-LURJTMIESA-N 0 0 129.159 0.365 50 30 biogenic ACEARN C=CC[C@H]1COCCO1 71773359 166205851 /nfs/dbraw/zinc/20/58/51/166205851.db2.gz UUZJOJMXNKPVSW-ZETCQYMHSA-N 0 0 128.171 0.978 50 30 ACEARN C=CC[C@H]1C[NH2+][C@H](C(=O)[O-])C1 4241553 166206048 /nfs/dbraw/zinc/20/60/48/166206048.db2.gz JMWRIQIIDLNILM-RQJHMYQMSA-N 0 0 155.197 0.625 50 30 ACEARN C=CCc1c(C)nc(N)[nH]c1=O 8616008 166206396 /nfs/dbraw/zinc/20/63/96/166206396.db2.gz GHNPMIYKCHMCDS-UHFFFAOYSA-N 0 0 165.196 0.389 50 30 in-vitro ACEARN C=CCc1c(C)nc2[nH]cnn2c1=O 101328620 166207190 /nfs/dbraw/zinc/20/71/90/166207190.db2.gz URPTZIUOLBORCH-UHFFFAOYSA-N 0 0 190.206 0.867 50 30 ACEARN C=CCC1C(=O)N=CNC1=O 12654424 166207233 /nfs/dbraw/zinc/20/72/33/166207233.db2.gz QWYRCXSPNDGEAQ-UHFFFAOYSA-N 0 0 152.153 0.204 50 30 ACEARN C=CCN1C(=O)CSC1=NC#N 12670156 166208138 /nfs/dbraw/zinc/20/81/38/166208138.db2.gz FKEFVZDPPBZKNC-CLFYSBASSA-N 0 0 181.220 0.823 50 30 ACEARN C=CCn1cc([N+](=O)[O-])cn1 67799339 166208187 /nfs/dbraw/zinc/20/81/87/166208187.db2.gz WSVVOPIFBJNGTN-UHFFFAOYSA-N 0 0 153.141 0.977 50 30 ACEARN C=CCn1cc(C)c(=O)[nH]c1=O 72115232 166208201 /nfs/dbraw/zinc/20/82/01/166208201.db2.gz HHEVZQKYWVTEDB-UHFFFAOYSA-N 0 0 166.180 0.031 50 30 ACEARN C=CCn1cc(N)cn1 40539361 166208244 /nfs/dbraw/zinc/20/82/44/166208244.db2.gz HICFDFBJQDRFIF-UHFFFAOYSA-N 0 0 123.159 0.651 50 30 ACEARN C=CCn1c(=O)[nH][nH]c1=S 7871180 166208303 /nfs/dbraw/zinc/20/83/03/166208303.db2.gz JIVXOXSMNILSHD-UHFFFAOYSA-N 0 0 157.198 0.420 50 30 in-vitro ACEARN C=CCn1c(SC)nc(O)cc1=O 246216 166208318 /nfs/dbraw/zinc/20/83/18/166208318.db2.gz OXRIPBFBBUGMJI-UHFFFAOYSA-N 0 0 198.247 0.857 50 30 ACEARN C=CCn1c(C#N)c(N)sc1=N 272343 166208381 /nfs/dbraw/zinc/20/83/81/166208381.db2.gz FCKSEFDXIKSQQK-UHFFFAOYSA-N 0 0 180.236 0.669 50 30 ACEARN C=CCn1cc(C=O)cn1 40354844 166208389 /nfs/dbraw/zinc/20/83/89/166208389.db2.gz LIMBCPYABYDBSX-UHFFFAOYSA-N 0 0 136.154 0.882 50 30 ACEARN C=CCn1c(N)cc(=O)[nH]c1=S 15416246 166208531 /nfs/dbraw/zinc/20/85/31/166208531.db2.gz CQIGYDWWFOVUTI-UHFFFAOYSA-N 0 0 183.236 0.674 50 30 ACEARN C=CCn1c(N)n[nH]c1=S 20282271 166208585 /nfs/dbraw/zinc/20/85/85/166208585.db2.gz MLHZAGAUQAYUHA-UHFFFAOYSA-N 0 0 156.214 0.709 50 30 in-vitro ACEARN C=CCn1nnc(NC(=O)CCC)n1 10010752 166210389 /nfs/dbraw/zinc/21/03/89/166210389.db2.gz ZZFIZFFZPVFTEP-UHFFFAOYSA-N 0 0 195.226 0.598 50 30 ACEARN C=CCn1cnc([N+](=O)[O-])n1 2315323 166210467 /nfs/dbraw/zinc/21/04/67/166210467.db2.gz AQGYMMZKWNUSKM-UHFFFAOYSA-N 0 0 154.129 0.372 50 30 ACEARN C=CCn1cncn1 51189 166210774 /nfs/dbraw/zinc/21/07/74/166210774.db2.gz IADAMWWRAKRHRW-UHFFFAOYSA-N 0 0 109.132 0.464 50 30 ACEARN C=CCn1nnc2ccccc2c1=O 1563179 166210795 /nfs/dbraw/zinc/21/07/95/166210795.db2.gz QJYQHRIUEOFHMV-UHFFFAOYSA-N 0 0 187.202 0.978 50 30 ACEARN C=CCn1cnc2c(cnn2C)c1=O 335888449 166210797 /nfs/dbraw/zinc/21/07/97/166210797.db2.gz XVUXCLBEHHXMOP-UHFFFAOYSA-N 0 0 190.206 0.316 50 30 ACEARN C=CCn1nnc(NC(=O)C(C)C)n1 10010756 166210805 /nfs/dbraw/zinc/21/08/05/166210805.db2.gz ZXCAYXHEIFVBOE-UHFFFAOYSA-N 0 0 195.226 0.454 50 30 ACEARN C=CCn1ncsc1=O 97165108 166210941 /nfs/dbraw/zinc/21/09/41/166210941.db2.gz BWUUDFVYTNPABO-UHFFFAOYSA-N 0 0 142.183 0.491 50 30 ACEARN C=CCn1cnc(N)c1 166556869 166210947 /nfs/dbraw/zinc/21/09/47/166210947.db2.gz WKWRMSKCJNMACM-UHFFFAOYSA-N 0 0 123.159 0.651 50 30 ACEARN C=CCn1cnnc1[N+](=O)[O-] 2285055 166210960 /nfs/dbraw/zinc/21/09/60/166210960.db2.gz IZXQANSHCWTRNA-UHFFFAOYSA-N 0 0 154.129 0.372 50 30 ACEARN C=CCn1nc2ccccn2c1=O 204275220 166211002 /nfs/dbraw/zinc/21/10/02/166211002.db2.gz FIVPZQAKGXTYTB-UHFFFAOYSA-N 0 0 175.191 0.682 50 30 ACEARN C=CS(=O)(=O)c1ccc(C#N)cn1 35322415 166211597 /nfs/dbraw/zinc/21/15/97/166211597.db2.gz LLDMTHLVWMQACP-UHFFFAOYSA-N 0 0 194.215 0.870 50 30 in-vitro ACEARN C=COCCOC[C@H]1CO1 3632332 166212041 /nfs/dbraw/zinc/21/20/41/166212041.db2.gz ZOJIBRUWYLWNRB-ZETCQYMHSA-N 0 0 144.170 0.562 50 30 ACEARN C=COCCOC[C@@H]1CO1 3632334 166212226 /nfs/dbraw/zinc/21/22/26/166212226.db2.gz ZOJIBRUWYLWNRB-SSDOTTSWSA-N 0 0 144.170 0.562 50 30 ACEARN C=C[C@@H](C)CO 6020791 166212780 /nfs/dbraw/zinc/21/27/80/166212780.db2.gz NVGOATMUHKIQQG-RXMQYKEDSA-N 0 0 86.134 0.801 50 30 ACEARN C=C[C@@H](C)ON 39325655 166212949 /nfs/dbraw/zinc/21/29/49/166212949.db2.gz YABUENBNHRXMAE-SCSAIBSYSA-N 0 0 87.122 0.451 50 30 ACEARN C=C[C@@H](C)O 1758745 166213061 /nfs/dbraw/zinc/21/30/61/166213061.db2.gz MKUWVMRNQOOSAT-SCSAIBSYSA-N 0 0 72.107 0.553 50 30 in-vitro ACEARN C=C[C@@H]1COC(=O)O1 403303 166214233 /nfs/dbraw/zinc/21/42/33/166214233.db2.gz BJWMSGRKJIOCNR-SCSAIBSYSA-N 0 0 114.100 0.708 50 30 ACEARN C=C[C@@H](O)CC(=O)OCC 14502540 166214300 /nfs/dbraw/zinc/21/43/00/166214300.db2.gz QTFCTAJBDSTPSR-ZCFIWIBFSA-N 0 0 144.170 0.487 50 30 ACEARN C=C[C@@H]1CO1 2040168 166214431 /nfs/dbraw/zinc/21/44/31/166214431.db2.gz GXBYFVGCMPJVJX-SCSAIBSYSA-N 0 0 70.091 0.571 50 30 in-vitro ACEARN C=C[C@@H]([NH3+])CCC(=O)[O-] 3798750 166214500 /nfs/dbraw/zinc/21/45/00/166214500.db2.gz PJDFLNIOAUIZSL-RXMQYKEDSA-N 0 0 129.159 0.365 50 30 fda ACEARN C=C[C@@H]1COC(=O)C1 34539576 166214926 /nfs/dbraw/zinc/21/49/26/166214926.db2.gz AUJAAMXYEHZSLP-YFKPBYRVSA-N 0 0 112.128 0.736 50 30 ACEARN C=C[C@@H]1CC(=O)N1 5051749 166214933 /nfs/dbraw/zinc/21/49/33/166214933.db2.gz ZEWHMWFASYXCAO-SCSAIBSYSA-N 0 0 97.117 0.061 50 30 ACEARN C=C[C@@H]1CCC(=O)N1 5194250 166215088 /nfs/dbraw/zinc/21/50/88/166215088.db2.gz OYVDXEVJHXWJAE-RXMQYKEDSA-N 0 0 111.144 0.451 50 30 in-vitro ACEARN C=C[C@@H](O)CC 2034403 166215130 /nfs/dbraw/zinc/21/51/30/166215130.db2.gz VHVMXWZXFBOANQ-RXMQYKEDSA-N 0 0 86.134 0.943 50 30 endogenous,in-man ACEARN C=C[C@@H](COC(C)=O)OC(C)=O 2512410 166215148 /nfs/dbraw/zinc/21/51/48/166215148.db2.gz MWWXARALRVYLAE-QMMMGPOBSA-N 0 0 172.180 0.667 50 30 in-vitro ACEARN C=C[C@@H](O)[C@H]1COC(C)(C)O1 15809820 166215178 /nfs/dbraw/zinc/21/51/78/166215178.db2.gz SGAHBTSLTNIYOK-RNFRBKRXSA-N 0 0 158.197 0.685 50 30 ACEARN C=C[C@@H]1CNC(=S)O1 5226611 166215210 /nfs/dbraw/zinc/21/52/10/166215210.db2.gz UZQVYLOFLQICCT-SCSAIBSYSA-N 0 0 129.184 0.446 50 30 biogenic,in-vitro ACEARN C=C[C@@H](O)C(=O)OCC 39439196 166215281 /nfs/dbraw/zinc/21/52/81/166215281.db2.gz HMCVHEYVNMVFDP-RXMQYKEDSA-N 0 0 130.143 0.096 50 30 ACEARN C=C[C@@H](O)C1CC1 2385560 166215310 /nfs/dbraw/zinc/21/53/10/166215310.db2.gz VPBHQZFFRSKYPB-ZCFIWIBFSA-N 0 0 98.145 0.943 50 30 ACEARN C=C[C@@H]1CC1(C(=O)OC)C(=O)OC 36459150 166215329 /nfs/dbraw/zinc/21/53/29/166215329.db2.gz BTHUKAQVHWDTAH-ZCFIWIBFSA-N 0 0 184.191 0.525 50 30 in-vitro ACEARN C=C[C@@H](O)[C@H](O)C=C 389839 166215368 /nfs/dbraw/zinc/21/53/68/166215368.db2.gz KUQWZSZYIQGTHT-PHDIDXHHSA-N 0 0 114.144 0.080 50 30 in-vitro ACEARN C=C[C@@H]1CC[C@@H](C(=O)OC)N1 39057799 166215426 /nfs/dbraw/zinc/21/54/26/166215426.db2.gz JWXSBIOUYKUTEH-RQJHMYQMSA-N 0 0 155.197 0.466 50 30 ACEARN C=C[C@@H]1C[C@H]1C(=O)NC 45071045 166215501 /nfs/dbraw/zinc/21/55/01/166215501.db2.gz SDROJXMEJNDSDJ-PHDIDXHHSA-N 0 0 125.171 0.555 50 30 ACEARN C=C[C@@H]1C[C@]1(N)C(=O)OC 39083068 166215552 /nfs/dbraw/zinc/21/55/52/166215552.db2.gz HEPZUSCSZCGDFO-IYSWYEEDSA-N 0 0 141.170 0.063 50 30 ACEARN C=C[C@@H]1C[C@]1(N)C(=O)OCC 38530145 166215957 /nfs/dbraw/zinc/21/59/57/166215957.db2.gz NBJXCTLFPNBZSG-HTRCEHHLSA-N 0 0 155.197 0.453 50 30 in-vitro ACEARN C=C[C@@H]1C[C@@]1(N)C(=O)OCC 39057807 166216007 /nfs/dbraw/zinc/21/60/07/166216007.db2.gz NBJXCTLFPNBZSG-SVRRBLITSA-N 0 0 155.197 0.453 50 30 in-vitro ACEARN C=C[C@@H]1C[C@@H]1C(=O)NC 45071047 166216229 /nfs/dbraw/zinc/21/62/29/166216229.db2.gz SDROJXMEJNDSDJ-RITPCOANSA-N 0 0 125.171 0.555 50 30 ACEARN C=C[C@@H]1C[C@@]1(N)C(=O)OC 71973250 166216344 /nfs/dbraw/zinc/21/63/44/166216344.db2.gz HEPZUSCSZCGDFO-VDTYLAMSSA-N 0 0 141.170 0.063 50 30 ACEARN C=C[C@H](C)CO 2539288 166216757 /nfs/dbraw/zinc/21/67/57/166216757.db2.gz NVGOATMUHKIQQG-YFKPBYRVSA-N 0 0 86.134 0.801 50 30 ACEARN C=C[C@H](C)O 2034518 166217791 /nfs/dbraw/zinc/21/77/91/166217791.db2.gz MKUWVMRNQOOSAT-BYPYZUCNSA-N 0 0 72.107 0.553 50 30 in-vitro ACEARN C=C[C@H](C)ON 39325653 166217868 /nfs/dbraw/zinc/21/78/68/166217868.db2.gz YABUENBNHRXMAE-BYPYZUCNSA-N 0 0 87.122 0.451 50 30 ACEARN C=C[C@H](C#N)OC(C)=O 404641 166217909 /nfs/dbraw/zinc/21/79/09/166217909.db2.gz MEHLEOUIWVWVBF-ZCFIWIBFSA-N 0 0 125.127 0.628 50 30 in-vitro ACEARN C=C[C@@]1(O)CCOC1 34721844 166217947 /nfs/dbraw/zinc/21/79/47/166217947.db2.gz GBVNQFXVSWUSFV-ZCFIWIBFSA-N 0 0 114.144 0.324 50 30 ACEARN C=C[C@H](O)CC(=O)OCC 14502537 166219036 /nfs/dbraw/zinc/21/90/36/166219036.db2.gz QTFCTAJBDSTPSR-LURJTMIESA-N 0 0 144.170 0.487 50 30 ACEARN C=C[C@H](O)CC 1692449 166219038 /nfs/dbraw/zinc/21/90/38/166219038.db2.gz VHVMXWZXFBOANQ-YFKPBYRVSA-N 0 0 86.134 0.943 50 30 endogenous,in-man ACEARN C=C[C@H]1CCC(=O)N1 5194319 166219301 /nfs/dbraw/zinc/21/93/01/166219301.db2.gz OYVDXEVJHXWJAE-YFKPBYRVSA-N 0 0 111.144 0.451 50 30 in-vitro ACEARN C=C[C@H](O)[C@H](O)C=C 18088144 166219642 /nfs/dbraw/zinc/21/96/42/166219642.db2.gz KUQWZSZYIQGTHT-OLQVQODUSA-N 0 0 114.144 0.080 50 30 in-vitro ACEARN C=C[C@H](COC(C)=O)OC(C)=O 4284412 166219800 /nfs/dbraw/zinc/21/98/00/166219800.db2.gz MWWXARALRVYLAE-MRVPVSSYSA-N 0 0 172.180 0.667 50 30 in-vitro ACEARN C=C[C@H]1CC(=O)N1 5426776 166219895 /nfs/dbraw/zinc/21/98/95/166219895.db2.gz ZEWHMWFASYXCAO-BYPYZUCNSA-N 0 0 97.117 0.061 50 30 ACEARN C=C[C@H](O)C(=O)OCC 39439198 166219949 /nfs/dbraw/zinc/21/99/49/166219949.db2.gz HMCVHEYVNMVFDP-YFKPBYRVSA-N 0 0 130.143 0.096 50 30 ACEARN C=C[C@H](O)C1CC1 39283829 166219986 /nfs/dbraw/zinc/21/99/86/166219986.db2.gz VPBHQZFFRSKYPB-LURJTMIESA-N 0 0 98.145 0.943 50 30 ACEARN C=C[C@H](O)C#CC#C/C=C/CO 13433354 166220080 /nfs/dbraw/zinc/22/00/80/166220080.db2.gz BAULTANCNGCCJT-STUBTGCMSA-N 0 0 162.188 0.089 50 30 biogenic ACEARN C=C[C@H]1CC1(C(=O)OC)C(=O)OC 38523441 166220110 /nfs/dbraw/zinc/22/01/10/166220110.db2.gz BTHUKAQVHWDTAH-LURJTMIESA-N 0 0 184.191 0.525 50 30 in-vitro ACEARN C=C[C@H](O)[C@H]1COC(C)(C)O1 8700004 166220133 /nfs/dbraw/zinc/22/01/33/166220133.db2.gz SGAHBTSLTNIYOK-NKWVEPMBSA-N 0 0 158.197 0.685 50 30 ACEARN C=C[C@H](O)[C@@H](O)C=C 389840 166220159 /nfs/dbraw/zinc/22/01/59/166220159.db2.gz KUQWZSZYIQGTHT-WDSKDSINSA-N 0 0 114.144 0.080 50 30 in-vitro ACEARN C=C[C@H]([NH3+])CCC(=O)[O-] 403618 166220160 /nfs/dbraw/zinc/22/01/60/166220160.db2.gz PJDFLNIOAUIZSL-YFKPBYRVSA-N 0 0 129.159 0.365 50 30 fda ACEARN C=C[C@H]1C[C@]1(N)C(=O)OC 71973248 166220314 /nfs/dbraw/zinc/22/03/14/166220314.db2.gz HEPZUSCSZCGDFO-CAHLUQPWSA-N 0 0 141.170 0.063 50 30 ACEARN C=C[C@H]1C[C@]1(N)C(=O)OCC 54967466 166220574 /nfs/dbraw/zinc/22/05/74/166220574.db2.gz NBJXCTLFPNBZSG-POYBYMJQSA-N 0 0 155.197 0.453 50 30 in-vitro ACEARN C=C[C@H]1C[C@@]1(N)C(=O)OC 71973246 166220633 /nfs/dbraw/zinc/22/06/33/166220633.db2.gz HEPZUSCSZCGDFO-FSPLSTOPSA-N 0 0 141.170 0.063 50 30 ACEARN C=C[C@H]1C[C@@]1(N)C(=O)OCC 54967464 166220702 /nfs/dbraw/zinc/22/07/02/166220702.db2.gz NBJXCTLFPNBZSG-XPUUQOCRSA-N 0 0 155.197 0.453 50 30 in-vitro ACEARN C=C[C@H]1C[NH2+]CC[C@H]1CC(=O)[O-] 39205775 166220869 /nfs/dbraw/zinc/22/08/69/166220869.db2.gz LIVUROBUFZRFQU-YUMQZZPRSA-N 0 0 169.224 0.873 50 30 ACEARN C=C[C@H]1COC(=O)O1 403302 166220915 /nfs/dbraw/zinc/22/09/15/166220915.db2.gz BJWMSGRKJIOCNR-BYPYZUCNSA-N 0 0 114.100 0.708 50 30 in-vitro ACEARN C=C[C@H]1CNC(=S)O1 5226613 166221114 /nfs/dbraw/zinc/22/11/14/166221114.db2.gz UZQVYLOFLQICCT-BYPYZUCNSA-N 0 0 129.184 0.446 50 30 biogenic,in-vitro ACEARN C=C[C@H]1CC[C@@H](C(=O)OC)N1 36466280 166221144 /nfs/dbraw/zinc/22/11/44/166221144.db2.gz JWXSBIOUYKUTEH-BQBZGAKWSA-N 0 0 155.197 0.466 50 30 ACEARN C=C[C@H]1CO1 5226552 166221160 /nfs/dbraw/zinc/22/11/60/166221160.db2.gz GXBYFVGCMPJVJX-BYPYZUCNSA-N 0 0 70.091 0.571 50 30 in-vitro ACEARN C=C[C@H]1C[C@H]1C(=O)NC 45071041 166221169 /nfs/dbraw/zinc/22/11/69/166221169.db2.gz SDROJXMEJNDSDJ-NTSWFWBYSA-N 0 0 125.171 0.555 50 30 ACEARN C=C[C@H]1C[C@@H]1C(=O)NC 45071043 166221205 /nfs/dbraw/zinc/22/12/05/166221205.db2.gz SDROJXMEJNDSDJ-WDSKDSINSA-N 0 0 125.171 0.555 50 30 ACEARN C=C[C@H]1COC(=O)C1 34539573 166221209 /nfs/dbraw/zinc/22/12/09/166221209.db2.gz AUJAAMXYEHZSLP-RXMQYKEDSA-N 0 0 112.128 0.736 50 30 ACEARN C=C[C@](C)(O)CC[C@@H](O)C(C)(C)O 15120795 166221647 /nfs/dbraw/zinc/22/16/47/166221647.db2.gz CNYFGLAROLNGDG-SCZZXKLOSA-N 0 0 188.267 0.835 50 30 endogenous,in-man ACEARN C=C[C@](C)([NH3+])CC(=O)[O-] 72481792 166221681 /nfs/dbraw/zinc/22/16/81/166221681.db2.gz YTFVVVDYASSREI-LURJTMIESA-N 0 0 129.159 0.365 50 30 ACEARN C=C[C@]1(C)CC(=O)N1 72481867 166222015 /nfs/dbraw/zinc/22/20/15/166222015.db2.gz XXSLGFUIKKTRFN-ZCFIWIBFSA-N 0 0 111.144 0.451 50 30 ACEARN C=C[C@]1(O)CCOC1 34721843 166222083 /nfs/dbraw/zinc/22/20/83/166222083.db2.gz GBVNQFXVSWUSFV-LURJTMIESA-N 0 0 114.144 0.324 50 30 ACEARN C=C[C@](C)(O)CC[C@H](O)C(C)(C)O 15120794 166222089 /nfs/dbraw/zinc/22/20/89/166222089.db2.gz CNYFGLAROLNGDG-WPRPVWTQSA-N 0 0 188.267 0.835 50 30 endogenous,in-man ACEARN C=C[C@]1(C)CO1 2044857 166222125 /nfs/dbraw/zinc/22/21/25/166222125.db2.gz FVCDMHWSPLRYAB-RXMQYKEDSA-N 0 0 84.118 0.961 50 30 in-vitro ACEARN C=NCC#N 1666806 166226025 /nfs/dbraw/zinc/22/60/25/166226025.db2.gz GFZMFCVDDFHSJK-UHFFFAOYSA-N 0 0 68.079 0.211 50 30 in-vitro ACEARN C=NN(C)C 1604464 166226225 /nfs/dbraw/zinc/22/62/25/166226225.db2.gz NDNVSJIXYFNRDR-UHFFFAOYSA-N 0 0 72.111 0.164 50 30 in-vitro ACEARN CC#CCCO 2015866 166226770 /nfs/dbraw/zinc/22/67/70/166226770.db2.gz IDYNOORNKYEHHO-UHFFFAOYSA-N 0 0 84.118 0.392 50 30 biogenic ACEARN CC#CCC[C@@H](O)[C@@H]1CO1 43199153 166226815 /nfs/dbraw/zinc/22/68/15/166226815.db2.gz KIUUIRXXFFRSIY-SFYZADRCSA-N 0 0 140.182 0.550 50 30 ACEARN CC#CCC[C@H](O)[C@H]1CO1 43199154 166226885 /nfs/dbraw/zinc/22/68/85/166226885.db2.gz KIUUIRXXFFRSIY-JGVFFNPUSA-N 0 0 140.182 0.550 50 30 ACEARN CC#CCC[C@H](O)[C@@H]1CO1 43199152 166226928 /nfs/dbraw/zinc/22/69/28/166226928.db2.gz KIUUIRXXFFRSIY-YUMQZZPRSA-N 0 0 140.182 0.550 50 30 ACEARN CC#CCC[C@@H](O)[C@H]1CO1 43199155 166226936 /nfs/dbraw/zinc/22/69/36/166226936.db2.gz KIUUIRXXFFRSIY-HTQZYQBOSA-N 0 0 140.182 0.550 50 30 ACEARN CC#CCCNC(=O)NCC 95942739 166227086 /nfs/dbraw/zinc/22/70/86/166227086.db2.gz WOTZCRAZRMMNGN-UHFFFAOYSA-N 0 0 154.213 0.719 50 30 ACEARN CC(=N\O)/C(C[NH+](C)C)=N/[O-] 100968592 166229802 /nfs/dbraw/zinc/22/98/02/166229802.db2.gz DOEFUIMTXWAGKN-KQQUZDAGSA-N 0 0 159.189 0.228 50 30 ACEARN CC(=NO)C(C)=NO 254807954 166229991 /nfs/dbraw/zinc/22/99/91/166229991.db2.gz JGUQDUKBUKFFRO-UHFFFAOYSA-N 0 0 116.120 0.687 50 30 ACEARN CC(=O)C(C(C)=O)N1C(=O)CCC1=O 100049510 166230033 /nfs/dbraw/zinc/23/00/33/166230033.db2.gz XGQPEXGJEVGBEM-UITAMQMPSA-N 0 0 197.190 0.514 50 30 ACEARN CC(/C=N\O)=N/O 17300243 166230079 /nfs/dbraw/zinc/23/00/79/166230079.db2.gz KFTHGQZJWAXFGG-JVLMNHKTSA-N 0 0 102.093 0.297 50 30 ACEARN CC(/C=N\O)=N\O 18178701 166230164 /nfs/dbraw/zinc/23/01/64/166230164.db2.gz KFTHGQZJWAXFGG-VOERYJCWSA-N 0 0 102.093 0.297 50 30 ACEARN CC(=N\O)/C(C[NH+](C)C)=N\[O-] 4738122 166230197 /nfs/dbraw/zinc/23/01/97/166230197.db2.gz DOEFUIMTXWAGKN-YMBWGVAGSA-N 0 0 159.189 0.228 50 30 ACEARN CC(=N\O)/C(C[N+](C)(C)C)=N\[O-] 5816478 166230504 /nfs/dbraw/zinc/23/05/04/166230504.db2.gz NYTOAEQMUKGCRG-FFELTBSMSA-O 0 0 174.224 0.373 50 30 ACEARN CC(/C=N/O)=N\N=C(C)\C=N\O 102967653 166230642 /nfs/dbraw/zinc/23/06/42/166230642.db2.gz NYVNCKYWGBTIGE-JMFUVXGRSA-N 0 0 170.172 0.743 50 30 ACEARN CC(/C=N/O)=N\O 100010998 166230721 /nfs/dbraw/zinc/23/07/21/166230721.db2.gz KFTHGQZJWAXFGG-ZUVMSYQZSA-N 0 0 102.093 0.297 50 30 in-vitro ACEARN CC(=N\O)/C(C)=N/O 96034859 166230744 /nfs/dbraw/zinc/23/07/44/166230744.db2.gz JGUQDUKBUKFFRO-GGWOSOGESA-N 0 0 116.120 0.687 50 30 ACEARN CC(=N/O)/C(C)=N/O 12358611 166231149 /nfs/dbraw/zinc/23/11/49/166231149.db2.gz JGUQDUKBUKFFRO-CIIODKQPSA-N 0 0 116.120 0.687 50 30 in-vitro ACEARN CC(=O)/C(=C\c1ccco1)C(N)=O 5631551 166231905 /nfs/dbraw/zinc/23/19/05/166231905.db2.gz JODGVXYLAHSUFK-VMPITWQZSA-N 0 0 179.175 0.737 50 30 ACEARN CC(=O)/C(C[N+](C)(C)C)=N\[O-] 4738123 166232155 /nfs/dbraw/zinc/23/21/55/166232155.db2.gz RWBBHBNKJAPDEL-UHFFFAOYSA-O 0 0 159.209 0.112 50 30 ACEARN CC(=O)/C(C[NH+]1CCCCC1)=N/[O-] 246393 166232158 /nfs/dbraw/zinc/23/21/58/166232158.db2.gz WEQUIDVWFIERJU-MDZDMXLPSA-N 0 0 184.239 0.892 50 30 ACEARN CC(=O)C=C(C)N 16001389 166232180 /nfs/dbraw/zinc/23/21/80/166232180.db2.gz OSLAYKKXCYSJSF-ARJAWSKDSA-N 0 0 99.133 0.438 50 30 in-vitro ACEARN CC(=O)/C(C[NH+]1CCCCC1)=N\[O-] 12416903 166232189 /nfs/dbraw/zinc/23/21/89/166232189.db2.gz WEQUIDVWFIERJU-KTKRTIGZSA-N 0 0 184.239 0.892 50 30 ACEARN CC(=O)C=C(C)NCCO 12955152 166232515 /nfs/dbraw/zinc/23/25/15/166232515.db2.gz CNRDGDCLFLAOFB-WAYWQWQTSA-N 0 0 143.186 0.061 50 30 ACEARN CC(=O)C(N)=NNc1ccccc1 4187079 166232521 /nfs/dbraw/zinc/23/25/21/166232521.db2.gz WFBLARNTYZWANF-UHFFFAOYSA-N 0 0 177.207 0.960 50 30 ACEARN CC(=O)C=CN 17823645 166233961 /nfs/dbraw/zinc/23/39/61/166233961.db2.gz NGUGWHFIVAQVMN-IHWYPQMZSA-N 0 0 85.106 0.048 50 30 ACEARN CC(=O)C1=C(C)Nc2ncnn2C1 72406638 166234772 /nfs/dbraw/zinc/23/47/72/166234772.db2.gz QUPPKQQYLSOESW-UHFFFAOYSA-N 0 0 178.195 0.567 50 30 in-vitro ACEARN CC(=O)C1C(C)=Nc2nnnn2[C@H]1C 39937541 166235566 /nfs/dbraw/zinc/23/55/66/166235566.db2.gz QVJRWPYRFBQJNQ-YFKPBYRVSA-N 0 0 193.210 0.523 50 30 in-vitro ACEARN CC(=O)C1=C(C)N(C)c2ncnn2C1 98210134 166235608 /nfs/dbraw/zinc/23/56/08/166235608.db2.gz GWRLKZKVDPPRMA-UHFFFAOYSA-N 0 0 192.222 0.591 50 30 in-vitro ACEARN CC(=O)C1C(C)=Nc2nnnn2[C@@H]1C 39937540 166235773 /nfs/dbraw/zinc/23/57/73/166235773.db2.gz QVJRWPYRFBQJNQ-RXMQYKEDSA-N 0 0 193.210 0.523 50 30 in-vitro ACEARN CC(=O)C1=C[C@H]2NC=CN2C=C1 299804006 166236687 /nfs/dbraw/zinc/23/66/87/166236687.db2.gz QEIUIWCKKBTHGM-VIFPVBQESA-N 0 0 162.192 0.732 50 30 ACEARN CC(=O)C1=CSCCN1 100013228 166236774 /nfs/dbraw/zinc/23/67/74/166236774.db2.gz YJSKAAVPUSXIPL-UHFFFAOYSA-N 0 0 143.211 0.753 50 30 endogenous,in-man ACEARN CC(=O)C=C1COC1 95911155 166236803 /nfs/dbraw/zinc/23/68/03/166236803.db2.gz SWRPBABRNMYQOL-UHFFFAOYSA-N 0 0 112.128 0.532 50 30 in-vitro ACEARN CC(=O)CC#N 1301241 166237009 /nfs/dbraw/zinc/23/70/09/166237009.db2.gz OPXYNEYEDHAXOM-UHFFFAOYSA-N 0 0 83.090 0.489 50 30 in-vitro ACEARN CC(=O)C1=CC=CN2C=CN[C@H]12 299804069 166237034 /nfs/dbraw/zinc/23/70/34/166237034.db2.gz WMXRDTLPMQPGTC-VIFPVBQESA-N 0 0 162.192 0.732 50 30 ACEARN CC(=O)C1=C[C@@H]2NC=CN2C=C1 299804005 166237098 /nfs/dbraw/zinc/23/70/98/166237098.db2.gz QEIUIWCKKBTHGM-SECBINFHSA-N 0 0 162.192 0.732 50 30 ACEARN CC(=O)C1=COCCO1 78210657 166237177 /nfs/dbraw/zinc/23/71/77/166237177.db2.gz QVVUUHOMKMHBCW-UHFFFAOYSA-N 0 0 128.127 0.464 50 30 in-vitro ACEARN CC(=O)C1=CC=CN2C=CN[C@@H]12 299804068 166237210 /nfs/dbraw/zinc/23/72/10/166237210.db2.gz WMXRDTLPMQPGTC-SECBINFHSA-N 0 0 162.192 0.732 50 30 ACEARN CC(=O)C1=CNCCC1 20280751 166237266 /nfs/dbraw/zinc/23/72/66/166237266.db2.gz OTARDEIUMYGPIA-UHFFFAOYSA-N 0 0 125.171 0.843 50 30 ACEARN CC(=O)CC(=O)OCCC#N 39213720 166239398 /nfs/dbraw/zinc/23/93/98/166239398.db2.gz SWJVFAOGXDGTCX-UHFFFAOYSA-N 0 0 155.153 0.422 50 30 in-vitro ACEARN CC(=O)N(C)CCC#N 2381335 166252101 /nfs/dbraw/zinc/25/21/01/166252101.db2.gz XVWNWBDQUDOFRY-UHFFFAOYSA-N 0 0 126.159 0.378 50 30 in-vitro ACEARN CC(=O)N1CCC(C#N)CC1 165539 166258178 /nfs/dbraw/zinc/25/81/78/166258178.db2.gz NFDGRMQIOHRQHF-UHFFFAOYSA-N 0 0 152.197 0.768 50 30 in-vitro ACEARN CC(=O)N1CCC(=NO)CC1 9256918 166258543 /nfs/dbraw/zinc/25/85/43/166258543.db2.gz LGYZFQBEYRBOFM-UHFFFAOYSA-N 0 0 156.185 0.459 50 30 in-vitro ACEARN CC(=O)N1CCC(C=O)CC1 19678289 166259176 /nfs/dbraw/zinc/25/91/76/166259176.db2.gz UQEFRJJPHHMUQP-UHFFFAOYSA-N 0 0 155.197 0.444 50 30 in-vitro ACEARN CC(=O)N1CCC[C@H](C=O)C1 19678488 166260123 /nfs/dbraw/zinc/26/01/23/166260123.db2.gz SYUMWXVBQIRTKG-QMMMGPOBSA-N 0 0 155.197 0.444 50 30 ACEARN CC(=O)N1CCN(CCC#N)CC1 19518253 166260774 /nfs/dbraw/zinc/26/07/74/166260774.db2.gz FWKWKZRAAJUNLY-UHFFFAOYSA-N 0 0 181.239 0.064 50 30 ACEARN CC(=O)N1CCC[C@@H](C=O)C1 19678486 166260794 /nfs/dbraw/zinc/26/07/94/166260794.db2.gz SYUMWXVBQIRTKG-MRVPVSSYSA-N 0 0 155.197 0.444 50 30 ACEARN CC(=O)N1CCC[C@H]1C#N 39078365 166260818 /nfs/dbraw/zinc/26/08/18/166260818.db2.gz ZHUTVLURGLOKMO-ZETCQYMHSA-N 0 0 138.170 0.521 50 30 in-vitro ACEARN CC(=O)N1CCC[C@@H](C#N)C1 58517620 166261185 /nfs/dbraw/zinc/26/11/85/166261185.db2.gz MPXRPMCOUTYVJD-QMMMGPOBSA-N 0 0 152.197 0.768 50 30 in-vitro ACEARN CC(=O)N1CCC[C@@H]1C#N 58517505 166262428 /nfs/dbraw/zinc/26/24/28/166262428.db2.gz ZHUTVLURGLOKMO-SSDOTTSWSA-N 0 0 138.170 0.521 50 30 in-vitro ACEARN CC(=O)N1CCC[C@H](C#N)C1 58517618 166262517 /nfs/dbraw/zinc/26/25/17/166262517.db2.gz MPXRPMCOUTYVJD-MRVPVSSYSA-N 0 0 152.197 0.768 50 30 in-vitro ACEARN CC(=O)NC(C)(C)C#N 1667591 166269251 /nfs/dbraw/zinc/26/92/51/166269251.db2.gz LKIVSDJTIHCTLP-UHFFFAOYSA-N 0 0 126.159 0.425 50 30 in-vitro ACEARN CC(=O)N=C1C=CC(=O)C=C1 2005673 166270051 /nfs/dbraw/zinc/27/00/51/166270051.db2.gz URNSECGXFRDEDC-UHFFFAOYSA-N 0 0 149.149 0.669 50 30 world ACEARN CC(=O)NC1(/C(N)=N/O)CCCC1 36379865 166270072 /nfs/dbraw/zinc/27/00/72/166270072.db2.gz MIFFPKWNFPTHND-UHFFFAOYSA-N 0 0 185.227 0.182 50 30 in-vitro ACEARN CC(=O)NC1(/C(N)=N\O)CCCCC1 36379866 166270155 /nfs/dbraw/zinc/27/01/55/166270155.db2.gz CBLJEYJLFMHXKX-UHFFFAOYSA-N 0 0 199.254 0.572 50 30 in-vitro ACEARN CC(=O)NCCC#N 11691805 166271978 /nfs/dbraw/zinc/27/19/78/166271978.db2.gz BCCCXAYKRGNVFN-UHFFFAOYSA-N 0 0 112.132 0.036 50 30 in-vitro ACEARN CC(=O)NCCS 4501360 166276347 /nfs/dbraw/zinc/27/63/47/166276347.db2.gz AXFZADXWLMXITO-UHFFFAOYSA-N 0 0 119.189 0.052 50 30 in-vitro ACEARN CC(=O)Nc1ncccc1C#N 35570314 166284989 /nfs/dbraw/zinc/28/49/89/166284989.db2.gz FZQJJMNVXNHAMM-UHFFFAOYSA-N 0 0 161.164 0.912 50 30 ACEARN CC(=O)Nc1cncc(C#N)c1 96032694 166285409 /nfs/dbraw/zinc/28/54/09/166285409.db2.gz 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CC(C)OCCOS(C)(=O)=O 2576977 166557126 /nfs/dbraw/zinc/55/71/26/166557126.db2.gz YDKQNGZSQDGFRB-UHFFFAOYSA-N 0 0 182.241 0.388 50 30 in-vitro ACEARN CC(C)S(=O)(=O)CC#N 157096 166564093 /nfs/dbraw/zinc/56/40/93/166564093.db2.gz FJZQCBCJTUWIOQ-UHFFFAOYSA-N 0 0 147.199 0.333 50 30 in-vitro ACEARN CC(C)[C@@H](C#N)C=O 41045798 166565575 /nfs/dbraw/zinc/56/55/75/166565575.db2.gz WBMMJHMFZQJKNC-LURJTMIESA-N 0 0 111.144 0.981 50 30 in-vitro ACEARN CC(C)[C@H](C#N)N1CCOCC1 24002975 166597424 /nfs/dbraw/zinc/59/74/24/166597424.db2.gz XAQYDKNBJQZQER-VIFPVBQESA-N 0 0 168.240 0.867 50 30 ACEARN CC(C)[C@H](N)C#N 37632303 166606824 /nfs/dbraw/zinc/60/68/24/166606824.db2.gz ZMMPZEFSSVTIIW-RXMQYKEDSA-N 0 0 98.149 0.493 50 30 in-vitro ACEARN CC(C)[C@H](O)CC#N 4286778 166611150 /nfs/dbraw/zinc/61/11/50/166611150.db2.gz GFNKFZXGNLHVMK-ZCFIWIBFSA-N 0 0 113.160 0.917 50 30 in-vitro ACEARN CC(C)[C@H](O)[C@@H](C#N)CN(C)C 48252134 166612897 /nfs/dbraw/zinc/61/28/97/166612897.db2.gz WNWQYTMBQDNMKK-IUCAKERBSA-N 0 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HMSWFBXXGOMYTB-VDTYLAMSSA-N 0 0 176.285 0.270 50 30 ACEARN CC1(C)[C@@H](C#N)[C@@]1(C#N)C(N)=O 12402024 166698267 /nfs/dbraw/zinc/69/82/67/166698267.db2.gz QXSCRHNKTOUOFO-XRGYYRRGSA-N 0 0 163.180 0.161 50 30 ACEARN CC1(CC#N)COC1 95803080 166703233 /nfs/dbraw/zinc/70/32/33/166703233.db2.gz WQTGTYASEFLGEH-UHFFFAOYSA-N 0 0 111.144 0.937 50 30 in-vitro ACEARN CC1(CS)COC1 72266145 166707110 /nfs/dbraw/zinc/70/71/10/166707110.db2.gz WQSWOIFLUZSYDX-UHFFFAOYSA-N 0 0 118.201 0.953 50 30 ACEARN CCCC=O 1529195 166841183 /nfs/dbraw/zinc/84/11/83/166841183.db2.gz ZTQSAGDEMFDKMZ-UHFFFAOYSA-N 0 0 72.107 0.985 50 30 endogenous,in-man ACEARN CCCCNC(=O)CC#N 1627361 166893812 /nfs/dbraw/zinc/89/38/12/166893812.db2.gz MGZNARROBKPUST-UHFFFAOYSA-N 0 0 140.186 0.816 50 30 in-vitro ACEARN CCCC[C@@H]([NH3+])/C([O-])=N/O 78210768 166917025 /nfs/dbraw/zinc/91/70/25/166917025.db2.gz NCFFBULFDXALJQ-RXMQYKEDSA-N 0 0 146.190 0.850 50 30 in-vitro ACEARN CCCOCC#N 37025450 167012507 /nfs/dbraw/zinc/01/25/07/167012507.db2.gz PXWNGTUJADMZEQ-UHFFFAOYSA-N 0 0 99.133 0.937 50 30 ACEARN CCCOS(C)(=O)=O 1681652 167013140 /nfs/dbraw/zinc/01/31/40/167013140.db2.gz DKORSYDQYFVQNS-UHFFFAOYSA-N 0 0 138.188 0.373 50 30 in-vitro ACEARN CCCS(=O)(=O)CCC#N 32006060 167020522 /nfs/dbraw/zinc/02/05/22/167020522.db2.gz RJLYNMVXRWMQCH-UHFFFAOYSA-N 0 0 161.226 0.725 50 30 ACEARN CCCS(=O)(=O)CC#N 160910 167022700 /nfs/dbraw/zinc/02/27/00/167022700.db2.gz OVGCBSNAUREBIE-UHFFFAOYSA-N 0 0 147.199 0.335 50 30 in-vitro ACEARN CCC[C@@H](C(=O)OCC)[N+](=O)[O-] 2141617 167026306 /nfs/dbraw/zinc/02/63/06/167026306.db2.gz UOWTWXAHMCQODZ-LURJTMIESA-N 0 0 175.184 0.995 50 30 ACEARN CCC[C@@H](C#N)NC 26515258 167026409 /nfs/dbraw/zinc/02/64/09/167026409.db2.gz GRIQUVSERHHWAY-LURJTMIESA-N 0 0 112.176 0.898 50 30 in-vitro ACEARN CCC[C@@H](N)C#N 13549162 167044296 /nfs/dbraw/zinc/04/42/96/167044296.db2.gz RPMBPYXLPIWSFJ-RXMQYKEDSA-N 0 0 98.149 0.637 50 30 in-vitro ACEARN CCC[C@@H]([NH3+])/C([O-])=N/O 95939954 167045196 /nfs/dbraw/zinc/04/51/96/167045196.db2.gz YWQDCRINEFTEGQ-SCSAIBSYSA-N 0 0 132.163 0.460 50 30 in-vitro ACEARN CCC[C@H](C#N)NC 26515256 167061288 /nfs/dbraw/zinc/06/12/88/167061288.db2.gz GRIQUVSERHHWAY-ZCFIWIBFSA-N 0 0 112.176 0.898 50 30 in-vitro ACEARN CCC[C@H](C(=O)OCC)[N+](=O)[O-] 2141618 167061639 /nfs/dbraw/zinc/06/16/39/167061639.db2.gz UOWTWXAHMCQODZ-ZCFIWIBFSA-N 0 0 175.184 0.995 50 30 ACEARN CCC[C@H](N)C#N 13549165 167077924 /nfs/dbraw/zinc/07/79/24/167077924.db2.gz RPMBPYXLPIWSFJ-YFKPBYRVSA-N 0 0 98.149 0.637 50 30 in-vitro ACEARN CCC[C@H]([NH3+])/C([O-])=N\O 78210649 167080490 /nfs/dbraw/zinc/08/04/90/167080490.db2.gz YWQDCRINEFTEGQ-BYPYZUCNSA-N 0 0 132.163 0.460 50 30 in-vitro ACEARN CCCn1c(SCC#N)n[nH]c1=O 40159193 167119481 /nfs/dbraw/zinc/11/94/81/167119481.db2.gz YRSABZRCHMFNRG-UHFFFAOYSA-N 0 0 198.251 0.597 50 30 ACEARN CCCn1cnc(C#N)n1 60060267 167121884 /nfs/dbraw/zinc/12/18/84/167121884.db2.gz PPRIGJYSWOLWOL-UHFFFAOYSA-N 0 0 136.158 0.560 50 30 ACEARN CCN(C(=O)CC#N)C(=O)NC(C)C 1696293 167124679 /nfs/dbraw/zinc/12/46/79/167124679.db2.gz GAFCYTHLXXPDTF-UHFFFAOYSA-N 0 0 197.238 0.867 50 30 ACEARN CCN(C)CCC#N 19834107 167142892 /nfs/dbraw/zinc/14/28/92/167142892.db2.gz XDZSWBPZWOQXCQ-UHFFFAOYSA-N 0 0 112.176 0.852 50 30 in-vitro ACEARN CCN(CC)C(=N)NC#N 12411502 167158131 /nfs/dbraw/zinc/15/81/31/167158131.db2.gz GIRBQMRVRFEUSW-UHFFFAOYSA-N 0 0 140.190 0.124 50 30 ACEARN CCN(CC)C(=O)CS 81139135 167160437 /nfs/dbraw/zinc/16/04/37/167160437.db2.gz ITXZOMWPESGFSN-UHFFFAOYSA-N 0 0 147.243 0.785 50 30 in-vitro ACEARN CCN(CC)C(=O)CC#N 3887263 167162247 /nfs/dbraw/zinc/16/22/47/167162247.db2.gz RYSHIRFTLKZVIH-UHFFFAOYSA-N 0 0 140.186 0.768 50 30 in-vitro ACEARN CCN(CC)c1n[nH]c(N)c1C#N 22211812 167174919 /nfs/dbraw/zinc/17/49/19/167174919.db2.gz AHSPKFHQMQJUPY-UHFFFAOYSA-N 0 0 179.227 0.710 50 30 in-vitro ACEARN CCN(CC)c1ncc(C#N)c(N)n1 159636 167176751 /nfs/dbraw/zinc/17/67/51/167176751.db2.gz KNVKJZMDXCOGRG-UHFFFAOYSA-N 0 0 191.238 0.777 50 30 ACEARN CCN(CCC#N)C(C)=O 44413417 167177255 /nfs/dbraw/zinc/17/72/55/167177255.db2.gz FUPJECGLLNCKMB-UHFFFAOYSA-N 0 0 140.186 0.768 50 30 in-vitro ACEARN CCN=C(NC#N)SC 7009792 167195710 /nfs/dbraw/zinc/19/57/10/167195710.db2.gz BUFQRIDSXBTSDH-UHFFFAOYSA-N 0 0 143.215 0.796 50 30 in-vitro ACEARN CCN1CC(=O)C=C(C)C1 54954722 167198062 /nfs/dbraw/zinc/19/80/62/167198062.db2.gz KUUGCVHMDKEFIE-UHFFFAOYSA-N 0 0 139.198 0.837 50 30 ACEARN CCN1CCN(C(=O)CC#N)CC1 19229899 167207192 /nfs/dbraw/zinc/20/71/92/167207192.db2.gz SQBHEUADFWJAQA-UHFFFAOYSA-N 0 0 181.239 0.064 50 30 in-vitro ACEARN CCN1CCO[C@H](C#N)C1 71383301 167218061 /nfs/dbraw/zinc/21/80/61/167218061.db2.gz AEPGUCGTPTXSPE-SSDOTTSWSA-N 0 0 140.186 0.231 50 30 in-vitro ACEARN CCN1CCO[C@@]2(O)C=CC(=O)C=C12 4279182 167218197 /nfs/dbraw/zinc/21/81/97/167218197.db2.gz BGADDWNYNMPPPU-JTQLQIEISA-N 0 0 195.218 0.050 50 30 ACEARN CCN1CCO[C@@H](C#N)C1 71383302 167219726 /nfs/dbraw/zinc/21/97/26/167219726.db2.gz AEPGUCGTPTXSPE-ZETCQYMHSA-N 0 0 140.186 0.231 50 30 in-vitro ACEARN CCN1CCO[C@]2(O)C=CC(=O)C=C12 4279183 167220385 /nfs/dbraw/zinc/22/03/85/167220385.db2.gz BGADDWNYNMPPPU-SNVBAGLBSA-N 0 0 195.218 0.050 50 30 ACEARN CCNC(=O)CC#N 3157711 167234619 /nfs/dbraw/zinc/23/46/19/167234619.db2.gz VARXTXAOJGBDDV-UHFFFAOYSA-N 0 0 112.132 0.036 50 30 in-vitro ACEARN CCNC(=O)c1cc(C#N)cn1C 75106959 167251462 /nfs/dbraw/zinc/25/14/62/167251462.db2.gz ISPBFAQGIUGXIG-UHFFFAOYSA-N 0 0 177.207 0.646 50 30 ACEARN CCNC(C)(C)C#N 20177638 167254068 /nfs/dbraw/zinc/25/40/68/167254068.db2.gz HOFRQIRBOREDMY-UHFFFAOYSA-N 0 0 112.176 0.898 50 30 in-vitro ACEARN CCNCC#N 19274821 167259050 /nfs/dbraw/zinc/25/90/50/167259050.db2.gz VXAOLDZFARINGE-UHFFFAOYSA-N 0 0 84.122 0.119 50 30 ACEARN CCN[C@@H](C)C#N 20177357 167282159 /nfs/dbraw/zinc/28/21/59/167282159.db2.gz NDVZMKCMHIWQGQ-YFKPBYRVSA-N 0 0 98.149 0.508 50 30 ACEARN CCN[C@@H](C#N)CC 34939471 167282247 /nfs/dbraw/zinc/28/22/47/167282247.db2.gz BXFJQFPWXDXFSD-ZCFIWIBFSA-N 0 0 112.176 0.898 50 30 ACEARN CCN[C@H](C#N)CC 34939470 167294189 /nfs/dbraw/zinc/29/41/89/167294189.db2.gz BXFJQFPWXDXFSD-LURJTMIESA-N 0 0 112.176 0.898 50 30 ACEARN CCN[C@H](C)C#N 20177359 167294747 /nfs/dbraw/zinc/29/47/47/167294747.db2.gz NDVZMKCMHIWQGQ-RXMQYKEDSA-N 0 0 98.149 0.508 50 30 ACEARN CCNc1ncc(C#N)cn1 19093163 167312121 /nfs/dbraw/zinc/31/21/21/167312121.db2.gz LOHQYUNCKWKNPP-UHFFFAOYSA-N 0 0 148.169 0.780 50 30 in-vitro ACEARN CCNc1cnc(C#N)cn1 71177717 167312164 /nfs/dbraw/zinc/31/21/64/167312164.db2.gz XVELTLCJSZCODZ-UHFFFAOYSA-N 0 0 148.169 0.780 50 30 in-vitro ACEARN CCNc1nc(C#N)nc(NCC)n1 492731 167313215 /nfs/dbraw/zinc/31/32/15/167313215.db2.gz IABHWYRRXGOAKL-UHFFFAOYSA-N 0 0 192.226 0.607 50 30 ACEARN CCO/C(C)=N\O 12358675 167315301 /nfs/dbraw/zinc/31/53/01/167315301.db2.gz QWKAVVNRCKPKNM-PLNGDYQASA-N 0 0 103.121 0.831 50 30 ACEARN CCO/C=C(/C(=O)OCC)[N+](=O)[O-] 37628566 167315336 /nfs/dbraw/zinc/31/53/36/167315336.db2.gz NCRBAZRGVXAEOT-WAYWQWQTSA-N 0 0 189.167 0.704 50 30 ACEARN CCOC(N)=CC(=O)C(F)(F)F 15442533 167315509 /nfs/dbraw/zinc/31/55/09/167315509.db2.gz UELADEJAOQURQK-HWKANZROSA-N 0 0 183.129 0.954 50 30 ACEARN CCO/C=C(\C(=O)OCC)[N+](=O)[O-] 34380871 167315600 /nfs/dbraw/zinc/31/56/00/167315600.db2.gz NCRBAZRGVXAEOT-AATRIKPKSA-N 0 0 189.167 0.704 50 30 ACEARN CCOC(N)=CC(=O)C(F)(F)F 102252884 167315783 /nfs/dbraw/zinc/31/57/83/167315783.db2.gz UELADEJAOQURQK-HYXAFXHYSA-N 0 0 183.129 0.954 50 30 ACEARN CCO/C(C)=N/C#N 17355268 167315796 /nfs/dbraw/zinc/31/57/96/167315796.db2.gz PLVWUINOWYHRAA-FNORWQNLSA-N 0 0 112.132 0.922 50 30 in-vitro ACEARN CCO/C(C)=N/c1nonc1N 100096698 167316082 /nfs/dbraw/zinc/31/60/82/167316082.db2.gz TYKCPJFDNOQAOC-XBXARRHUSA-N 0 0 170.172 0.738 50 30 ACEARN CCO/C(C)=N/O 96034861 167316193 /nfs/dbraw/zinc/31/61/93/167316193.db2.gz QWKAVVNRCKPKNM-SNAWJCMRSA-N 0 0 103.121 0.831 50 30 ACEARN CCO/C(C)=N\C#N 100015545 167316225 /nfs/dbraw/zinc/31/62/25/167316225.db2.gz PLVWUINOWYHRAA-ALCCZGGFSA-N 0 0 112.132 0.922 50 30 ACEARN CCOC(=O)/C(=C/N(C)C)C(C)=O 2243868 167316677 /nfs/dbraw/zinc/31/66/77/167316677.db2.gz LQSOVGAUOHMPLK-SOFGYWHQSA-N 0 0 185.223 0.584 50 30 in-vitro ACEARN CCOC(=O)/C(=C\N(C)C)C(C)=O 4692756 167316922 /nfs/dbraw/zinc/31/69/22/167316922.db2.gz LQSOVGAUOHMPLK-VURMDHGXSA-N 0 0 185.223 0.584 50 30 in-vitro ACEARN CCOC(=O)/C=C/C(C)=O 2144785 167319238 /nfs/dbraw/zinc/31/92/38/167319238.db2.gz RYESNZCDHSIFDI-SNAWJCMRSA-N 0 0 142.154 0.695 50 30 in-vitro ACEARN CCOC(=O)C(=O)CCCC#N 2245455 167319839 /nfs/dbraw/zinc/31/98/39/167319839.db2.gz JVDNGORKEHABKZ-UHFFFAOYSA-N 0 0 169.180 0.812 50 30 ACEARN CCOC(=O)C#Cc1ccncc1 95635419 167320110 /nfs/dbraw/zinc/32/01/10/167320110.db2.gz DJFGCHADKAHSFR-UHFFFAOYSA-N 0 0 175.187 0.996 50 30 in-vitro ACEARN CCOC(=O)C#CC(=O)OCC 1694847 167320233 /nfs/dbraw/zinc/32/02/33/167320233.db2.gz STRNXFOUBFLVIN-UHFFFAOYSA-N 0 0 170.164 0.116 50 30 in-vitro ACEARN CCOC(=O)C#CBr 38234463 167320713 /nfs/dbraw/zinc/32/07/13/167320713.db2.gz DCZXXLMBYWALCP-UHFFFAOYSA-N 0 0 176.997 0.905 50 30 ACEARN CCOC(=O)C(=O)CCC#N 2245454 167321365 /nfs/dbraw/zinc/32/13/65/167321365.db2.gz NNGWXXJZRSLTDP-UHFFFAOYSA-N 0 0 155.153 0.422 50 30 ACEARN CCOC(=O)C(=O)/C=N/C(C)C 20358020 167321634 /nfs/dbraw/zinc/32/16/34/167321634.db2.gz VRAPQTRZHYCZEJ-WEVVVXLNSA-N 0 0 171.196 0.598 50 30 ACEARN CCOC(=O)C(=O)/C=C/N(C)C 2559174 167321773 /nfs/dbraw/zinc/32/17/73/167321773.db2.gz GTCBVGDJIQFBFF-AATRIKPKSA-N 0 0 171.196 0.194 50 30 in-vitro ACEARN CCOC(=O)C#N 72399817 167321807 /nfs/dbraw/zinc/32/18/07/167321807.db2.gz MSMGXWFHBSCQFB-UHFFFAOYSA-N 0 0 99.089 0.073 50 30 in-vitro ACEARN CCOC(=O)C#CC1CC1 32299042 167322186 /nfs/dbraw/zinc/32/21/86/167322186.db2.gz YQKWSKCBPAMHEJ-UHFFFAOYSA-N 0 0 138.166 0.963 50 30 in-vitro ACEARN CCOC(=O)C=C(C)NCCO 100218444 167323216 /nfs/dbraw/zinc/32/32/16/167323216.db2.gz OTGSMFSVNZIMLD-VQHVLOKHSA-N 0 0 173.212 0.393 50 30 ACEARN CCOC(=O)C1(C=O)CCC1 40442802 167324011 /nfs/dbraw/zinc/32/40/11/167324011.db2.gz HORWHQYLTMRHBX-UHFFFAOYSA-N 0 0 156.181 0.919 50 30 in-vitro ACEARN CCOC(=O)C1(C#N)CCOCC1 20283579 167324027 /nfs/dbraw/zinc/32/40/27/167324027.db2.gz KYBMUZAFAFBJFQ-UHFFFAOYSA-N 0 0 183.207 0.870 50 30 in-vitro ACEARN CCOC(=O)C1(C#N)CC1 370721 167324747 /nfs/dbraw/zinc/32/47/47/167324747.db2.gz FDZLCIITHLSEQK-UHFFFAOYSA-N 0 0 139.154 0.853 50 30 ACEARN CCOC(=O)C(C)(C)[N+](=O)[O-] 1666935 167324848 /nfs/dbraw/zinc/32/48/48/167324848.db2.gz OZMLDSDNKWEGMX-UHFFFAOYSA-N 0 0 161.157 0.605 50 30 ACEARN CCOC(=O)C(F)(F)C#N 98210188 167325034 /nfs/dbraw/zinc/32/50/34/167325034.db2.gz UZLFSAIEQNZPEC-UHFFFAOYSA-N 0 0 149.096 0.708 50 30 in-vitro ACEARN CCOC(=O)C(CC#N)C(=O)OCC 1705557 167325174 /nfs/dbraw/zinc/32/51/74/167325174.db2.gz FHPUWLWRKKFWPV-UHFFFAOYSA-N 0 0 199.206 0.642 50 30 ACEARN CCOC(=O)C1=NO[C@H](CC#N)C1 15107087 167326229 /nfs/dbraw/zinc/32/62/29/167326229.db2.gz NQMFGTSGIYCOSE-ZCFIWIBFSA-N 0 0 182.179 0.608 50 30 ACEARN CCOC(=O)C1=C(C)NCCC1=O 100190759 167326275 /nfs/dbraw/zinc/32/62/75/167326275.db2.gz GCZGNKDLXCQDFT-UHFFFAOYSA-N 0 0 183.207 0.386 50 30 ACEARN CCOC(=O)C1=NO[C@H](C#N)C1 34929220 167326609 /nfs/dbraw/zinc/32/66/09/167326609.db2.gz PEAAIBDMWJZGQJ-YFKPBYRVSA-N 0 0 168.152 0.218 50 30 ACEARN CCOC(=O)C1CC(=NO)C1 217048689 167326741 /nfs/dbraw/zinc/32/67/41/167326741.db2.gz JEGAJOKWFLKGII-UHFFFAOYSA-N 0 0 157.169 0.790 50 30 ACEARN CCOC(=O)C1=NO[C@@H](C#N)C1 34929222 167326827 /nfs/dbraw/zinc/32/68/27/167326827.db2.gz PEAAIBDMWJZGQJ-RXMQYKEDSA-N 0 0 168.152 0.218 50 30 ACEARN CCOC(=O)C1CC(C=O)C1 230400619 167326842 /nfs/dbraw/zinc/32/68/42/167326842.db2.gz JKLRZLCGJIQYPN-UHFFFAOYSA-N 0 0 156.181 0.775 50 30 ACEARN CCOC(=O)C1=NO[C@@H](CC#N)C1 15107084 167327175 /nfs/dbraw/zinc/32/71/75/167327175.db2.gz NQMFGTSGIYCOSE-LURJTMIESA-N 0 0 182.179 0.608 50 30 ACEARN CCOC(=O)CC#N 164473 167327314 /nfs/dbraw/zinc/32/73/14/167327314.db2.gz ZIUSEGSNTOUIPT-UHFFFAOYSA-N 0 0 113.116 0.463 50 30 in-vitro ACEARN C=C1OCC(=O)C1C(=O)OCC 16682559 167327983 /nfs/dbraw/zinc/32/79/83/167327983.db2.gz DLCRRDMHCZRVPB-UHFFFAOYSA-N 0 0 170.164 0.423 50 30 in-vitro ACEARN CCOC(=O)C1CCN(CC#N)CC1 26516625 167328607 /nfs/dbraw/zinc/32/86/07/167328607.db2.gz FQXSZQCXVCEMJN-UHFFFAOYSA-N 0 0 196.250 0.785 50 30 in-vitro ACEARN CCOC(=O)CCC#N 1615169 167329192 /nfs/dbraw/zinc/32/91/92/167329192.db2.gz BFSBTNGKMMFQNL-UHFFFAOYSA-N 0 0 127.143 0.853 50 30 in-vitro ACEARN CCOC(=O)CC=O 1764589 167329392 /nfs/dbraw/zinc/32/93/92/167329392.db2.gz SYFFHRPDTQNMQB-UHFFFAOYSA-N 0 0 116.116 0.139 50 30 in-vitro ACEARN CCOC(=O)CC1(C#N)COC1 85527025 167329949 /nfs/dbraw/zinc/32/99/49/167329949.db2.gz SYNYAGSGTWDAFK-UHFFFAOYSA-N 0 0 169.180 0.480 50 30 in-vitro ACEARN CCOC(=O)CC1(O)C=CC(=O)C=C1 1565179 167330336 /nfs/dbraw/zinc/33/03/36/167330336.db2.gz PCTPJULDTWCNKF-UHFFFAOYSA-N 0 0 196.202 0.366 50 30 biogenic ACEARN CCOC(=O)CC1(CC#N)OCCO1 169795032 167330387 /nfs/dbraw/zinc/33/03/87/167330387.db2.gz WEEIJECDWRDBDP-UHFFFAOYSA-N 0 0 199.206 0.596 50 30 ACEARN CCOC(=O)CCCC=O 38292419 167330834 /nfs/dbraw/zinc/33/08/34/167330834.db2.gz WUPBOSISFPJABC-UHFFFAOYSA-N 0 0 144.170 0.919 50 30 ACEARN CCOC(=O)CCNCCC#N 45703068 167331005 /nfs/dbraw/zinc/33/10/05/167331005.db2.gz HHAQOZLQOPANTG-UHFFFAOYSA-N 0 0 170.212 0.443 50 30 ACEARN CCOC(=O)CCS 409355 167331326 /nfs/dbraw/zinc/33/13/26/167331326.db2.gz CJQWLNNCQIHKHP-UHFFFAOYSA-N 0 0 134.200 0.869 50 30 endogenous,in-man ACEARN CCOC(=O)CNC(C)(C)/C=N/O 100148876 167332196 /nfs/dbraw/zinc/33/21/96/167332196.db2.gz TUILDKIVQAROHZ-UXBLZVDNSA-N 0 0 188.227 0.378 50 30 ACEARN CCOC(=O)CNC1(C#N)CCCC1 20177845 167332537 /nfs/dbraw/zinc/33/25/37/167332537.db2.gz KWHSAQSGIAYREQ-UHFFFAOYSA-N 0 0 196.250 0.975 50 30 ACEARN CCOC(=O)CC[C@@H]1CO1 2540687 167332669 /nfs/dbraw/zinc/33/26/69/167332669.db2.gz MFZSRRBSNGQXRR-ZCFIWIBFSA-N 0 0 144.170 0.729 50 30 ACEARN CCOC(=O)CC[C@H]1CO1 2540686 167332916 /nfs/dbraw/zinc/33/29/16/167332916.db2.gz MFZSRRBSNGQXRR-LURJTMIESA-N 0 0 144.170 0.729 50 30 ACEARN CCOC(=O)CN(CCC#N)C1CC1 38342279 167333091 /nfs/dbraw/zinc/33/30/91/167333091.db2.gz ZDRPMNISRPOWRB-UHFFFAOYSA-N 0 0 196.250 0.928 50 30 in-vitro ACEARN CCOC(=O)CN1CCC/C1=N\C#N 5716904 167333894 /nfs/dbraw/zinc/33/38/94/167333894.db2.gz HPYCSSKGXITAHU-DHZHZOJOSA-N 0 0 195.222 0.525 50 30 ACEARN CCOC(=O)CNCCC#N 32153497 167334003 /nfs/dbraw/zinc/33/40/03/167334003.db2.gz SBPUJTNHAUBDKF-UHFFFAOYSA-N 0 0 156.185 0.053 50 30 in-vitro ACEARN CCOC(=O)CS 3860449 167336040 /nfs/dbraw/zinc/33/60/40/167336040.db2.gz PVBRSNZAOAJRKO-UHFFFAOYSA-N 0 0 120.173 0.479 50 30 in-vitro ACEARN CCOC(=O)C[C@@H]1CO1 2567785 167336736 /nfs/dbraw/zinc/33/67/36/167336736.db2.gz WHUSTVAXKRFVPD-RXMQYKEDSA-N 0 0 130.143 0.338 50 30 ACEARN CCOC(=O)C[C@](C)(C#N)OC(C)=O 3131410 167336831 /nfs/dbraw/zinc/33/68/31/167336831.db2.gz AQYLNEBQWYGDIP-SECBINFHSA-N 0 0 199.206 0.785 50 30 ACEARN CCOC(=O)C[C@H]1CO1 2581374 167337022 /nfs/dbraw/zinc/33/70/22/167337022.db2.gz WHUSTVAXKRFVPD-YFKPBYRVSA-N 0 0 130.143 0.338 50 30 in-vitro ACEARN CCOC(=O)C[C@H](O)CC#N 2562594 167337191 /nfs/dbraw/zinc/33/71/91/167337191.db2.gz LOQFROBMBSKWQY-ZCFIWIBFSA-N 0 0 157.169 0.214 50 30 in-vitro ACEARN CCOC(=O)C[C@@](C)(C#N)OC(C)=O 4532326 167337586 /nfs/dbraw/zinc/33/75/86/167337586.db2.gz AQYLNEBQWYGDIP-VIFPVBQESA-N 0 0 199.206 0.785 50 30 ACEARN CCOC(=O)Cn1cnc(C#N)c1 167229400 167339274 /nfs/dbraw/zinc/33/92/74/167339274.db2.gz RICHBBLPKXJZLP-UHFFFAOYSA-N 0 0 179.179 0.318 50 30 ACEARN CCOC(=O)N1CC[C@H]2O[C@H]2C1 39223782 167341657 /nfs/dbraw/zinc/34/16/57/167341657.db2.gz DAYVKOSSGVXODE-RQJHMYQMSA-N 0 0 171.196 0.616 50 30 ACEARN CCOC(=O)N1CC[C@@H]2O[C@@H]2C1 39223780 167341935 /nfs/dbraw/zinc/34/19/35/167341935.db2.gz DAYVKOSSGVXODE-NKWVEPMBSA-N 0 0 171.196 0.616 50 30 ACEARN CCOC(=O)C(C#N)=C(C)O 5224414 167343882 /nfs/dbraw/zinc/34/38/82/167343882.db2.gz NWOKVFOTWMZMHL-LURJTMIESA-N 0 0 155.153 0.278 50 30 in-vitro ACEARN CCOC(=O)[C@@H](C)C#N 1695169 167344294 /nfs/dbraw/zinc/34/42/94/167344294.db2.gz MIHRVXYXORIINI-YFKPBYRVSA-N 0 0 127.143 0.709 50 30 in-vitro ACEARN CCOC(=O)[C@@H](C)C=O 3848375 167345431 /nfs/dbraw/zinc/34/54/31/167345431.db2.gz VVCYNVCCODBCOE-YFKPBYRVSA-N 0 0 130.143 0.385 50 30 in-vitro ACEARN CCOC(=O)[C@@H](C#N)c1ncccn1 209512 167345493 /nfs/dbraw/zinc/34/54/93/167345493.db2.gz CGJJSVUMDOTFHU-ZETCQYMHSA-N 0 0 191.190 0.647 50 30 in-vitro ACEARN CCOC(=O)C(C#N)=C(O)C1CC1 100971504 167346294 /nfs/dbraw/zinc/34/62/94/167346294.db2.gz BFGVNJAWUHDXKB-ZETCQYMHSA-N 0 0 181.191 0.668 50 30 ACEARN CCOC(=O)[C@@H](CC)[N+](=O)[O-] 4538273 167346503 /nfs/dbraw/zinc/34/65/03/167346503.db2.gz IENPWWUIYXMCJY-RXMQYKEDSA-N 0 0 161.157 0.605 50 30 in-vitro ACEARN CCOC(=O)[C@@H](C)S 4802714 167346939 /nfs/dbraw/zinc/34/69/39/167346939.db2.gz LXXNWCFBZHKFPT-SCSAIBSYSA-N 0 0 134.200 0.868 50 30 endogenous,in-man ACEARN CCOC(=O)[C@@H](C)[N+](=O)[O-] 2043884 167349615 /nfs/dbraw/zinc/34/96/15/167349615.db2.gz ZXBGJDZWJJFFQY-SCSAIBSYSA-N 0 0 147.130 0.215 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1CCCN(CC#N)C1 19512844 167350118 /nfs/dbraw/zinc/35/01/18/167350118.db2.gz JWAIADWIXLFQJB-SECBINFHSA-N 0 0 196.250 0.785 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1CCC(=O)[C@@H]1C#N 98213365 167352409 /nfs/dbraw/zinc/35/24/09/167352409.db2.gz YLVQXWNYGDZDQP-RNFRBKRXSA-N 0 0 181.191 0.668 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1CCC(=O)[C@H]1C#N 98213367 167352620 /nfs/dbraw/zinc/35/26/20/167352620.db2.gz YLVQXWNYGDZDQP-RQJHMYQMSA-N 0 0 181.191 0.668 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1C[C@@H]1C#N 394693 167353178 /nfs/dbraw/zinc/35/31/78/167353178.db2.gz ABSAAQSCUQHJOC-PHDIDXHHSA-N 0 0 139.154 0.709 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1C[C@@H]1C=O 4528550 167353249 /nfs/dbraw/zinc/35/32/49/167353249.db2.gz MDWXTLNIZCHBJE-PHDIDXHHSA-N 0 0 142.154 0.385 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1CC[C@@H](C#N)N1 38324924 167354251 /nfs/dbraw/zinc/35/42/51/167354251.db2.gz WGPRYWGHOIXWPQ-BQBZGAKWSA-N 0 0 168.196 0.194 50 30 ACEARN CCOC(=O)[C@@H]1C[C@H]1C=O 4528551 167355039 /nfs/dbraw/zinc/35/50/39/167355039.db2.gz MDWXTLNIZCHBJE-NTSWFWBYSA-N 0 0 142.154 0.385 50 30 in-vitro ACEARN CCOC(=O)[C@@H]1C[C@H]1C#N 1728350 167355163 /nfs/dbraw/zinc/35/51/63/167355163.db2.gz ABSAAQSCUQHJOC-NTSWFWBYSA-N 0 0 139.154 0.709 50 30 in-vitro ACEARN CCOC(=O)[C@H](C#N)c1ncccn1 209513 167355959 /nfs/dbraw/zinc/35/59/59/167355959.db2.gz CGJJSVUMDOTFHU-SSDOTTSWSA-N 0 0 191.190 0.647 50 30 in-vitro ACEARN CCOC(=O)[C@H](C)C=O 2584572 167356037 /nfs/dbraw/zinc/35/60/37/167356037.db2.gz VVCYNVCCODBCOE-RXMQYKEDSA-N 0 0 130.143 0.385 50 30 in-vitro ACEARN CCOC(=O)C(C#N)=C(O)C1CC1 100971505 167356069 /nfs/dbraw/zinc/35/60/69/167356069.db2.gz BFGVNJAWUHDXKB-SSDOTTSWSA-N 0 0 181.191 0.668 50 30 ACEARN CCOC(=O)[C@H](C)C#N 2042063 167356332 /nfs/dbraw/zinc/35/63/32/167356332.db2.gz MIHRVXYXORIINI-RXMQYKEDSA-N 0 0 127.143 0.709 50 30 in-vitro ACEARN CCOC(=O)[C@@]1(C#N)C[C@H]1F 238797544 167356396 /nfs/dbraw/zinc/35/63/96/167356396.db2.gz RJLQSJLETXMONV-IYSWYEEDSA-N 0 0 157.144 0.801 50 30 ACEARN CCOC(=O)[C@@]1(C#N)C[C@@H]1F 238797539 167356430 /nfs/dbraw/zinc/35/64/30/167356430.db2.gz RJLQSJLETXMONV-CAHLUQPWSA-N 0 0 157.144 0.801 50 30 ACEARN CCOC(=O)C(C#N)=C(C)O 2584469 167357356 /nfs/dbraw/zinc/35/73/56/167357356.db2.gz NWOKVFOTWMZMHL-ZCFIWIBFSA-N 0 0 155.153 0.278 50 30 in-vitro ACEARN CCOC(=O)[C@@]1(C)CO1 59203024 167357735 /nfs/dbraw/zinc/35/77/35/167357735.db2.gz IVCLOWYIWCCRAT-ZCFIWIBFSA-N 0 0 130.143 0.338 50 30 in-vitro ACEARN CCOC(=O)[C@H](CC)[N+](=O)[O-] 2545396 167358057 /nfs/dbraw/zinc/35/80/57/167358057.db2.gz IENPWWUIYXMCJY-YFKPBYRVSA-N 0 0 161.157 0.605 50 30 in-vitro ACEARN CCOC(=O)[C@H](C)S 4802725 167358833 /nfs/dbraw/zinc/35/88/33/167358833.db2.gz LXXNWCFBZHKFPT-BYPYZUCNSA-N 0 0 134.200 0.868 50 30 endogenous,in-man ACEARN CCOC(=O)[C@H](C)[N+](=O)[O-] 1691713 167359338 /nfs/dbraw/zinc/35/93/38/167359338.db2.gz ZXBGJDZWJJFFQY-BYPYZUCNSA-N 0 0 147.130 0.215 50 30 in-vitro ACEARN CCOC(=O)[C@H]1CCCN(CC#N)C1 19512846 167360516 /nfs/dbraw/zinc/36/05/16/167360516.db2.gz JWAIADWIXLFQJB-VIFPVBQESA-N 0 0 196.250 0.785 50 30 in-vitro ACEARN CCOC(=O)[C@H]1CCC(=O)[C@@H]1C#N 98213366 167360877 /nfs/dbraw/zinc/36/08/77/167360877.db2.gz YLVQXWNYGDZDQP-NKWVEPMBSA-N 0 0 181.191 0.668 50 30 in-vitro ACEARN CCOC(=O)[C@H]1CCC(=O)[C@H]1C#N 98213368 167362402 /nfs/dbraw/zinc/36/24/02/167362402.db2.gz YLVQXWNYGDZDQP-BQBZGAKWSA-N 0 0 181.191 0.668 50 30 in-vitro ACEARN CCOC(=O)[C@H]1C[C@@H]1C#N 394692 167362711 /nfs/dbraw/zinc/36/27/11/167362711.db2.gz ABSAAQSCUQHJOC-RITPCOANSA-N 0 0 139.154 0.709 50 30 in-vitro ACEARN CCOC(=O)[C@H]1C[C@@H]1C=O 2242631 167362810 /nfs/dbraw/zinc/36/28/10/167362810.db2.gz MDWXTLNIZCHBJE-RITPCOANSA-N 0 0 142.154 0.385 50 30 in-vitro ACEARN CCOC(=O)[C@H]1C[C@H]1C#N 1728349 167364062 /nfs/dbraw/zinc/36/40/62/167364062.db2.gz ABSAAQSCUQHJOC-WDSKDSINSA-N 0 0 139.154 0.709 50 30 in-vitro ACEARN CCOC(=O)[C@H]1C[C@H]1C=O 4528552 167364079 /nfs/dbraw/zinc/36/40/79/167364079.db2.gz MDWXTLNIZCHBJE-WDSKDSINSA-N 0 0 142.154 0.385 50 30 in-vitro ACEARN CCOC(=O)c1c(N)c(C#N)cn1C 481842 167365296 /nfs/dbraw/zinc/36/52/96/167365296.db2.gz LXXYJUNJQOUNHJ-UHFFFAOYSA-N 0 0 193.206 0.656 50 30 in-vitro ACEARN CCOC(=O)[C@]1(C)CO1 59203022 167365396 /nfs/dbraw/zinc/36/53/96/167365396.db2.gz IVCLOWYIWCCRAT-LURJTMIESA-N 0 0 130.143 0.338 50 30 in-vitro ACEARN CCOC(=O)c1[nH]c(C)c(C#N)c1N 39083955 167365729 /nfs/dbraw/zinc/36/57/29/167365729.db2.gz UBEYZIPJHWUTOV-UHFFFAOYSA-N 0 0 193.206 0.954 50 30 in-vitro ACEARN CCOC(=O)[C@]1(C#N)C[C@H]1F 238283810 167366442 /nfs/dbraw/zinc/36/64/42/167366442.db2.gz RJLQSJLETXMONV-VDTYLAMSSA-N 0 0 157.144 0.801 50 30 ACEARN CCOC(=O)c1n[nH]cc1C#N 1392201 167366494 /nfs/dbraw/zinc/36/64/94/167366494.db2.gz COJOZBXPRZQJLK-UHFFFAOYSA-N 0 0 165.152 0.458 50 30 ACEARN CCOC(=O)[C@]1(C#N)C[C@@H]1F 238283779 167366607 /nfs/dbraw/zinc/36/66/07/167366607.db2.gz RJLQSJLETXMONV-FSPLSTOPSA-N 0 0 157.144 0.801 50 30 ACEARN CCOC(=O)c1ccn(CC#N)n1 47218810 167372731 /nfs/dbraw/zinc/37/27/31/167372731.db2.gz RUGWKXCFPDGXNY-UHFFFAOYSA-N 0 0 179.179 0.583 50 30 ACEARN CCOC(=O)c1ccnn1CC#N 47218809 167372991 /nfs/dbraw/zinc/37/29/91/167372991.db2.gz SGYSNSWPTUJHNF-UHFFFAOYSA-N 0 0 179.179 0.583 50 30 ACEARN CCOC(=O)c1cnc(C#N)nc1 306146041 167373425 /nfs/dbraw/zinc/37/34/25/167373425.db2.gz HUBRAGRIDXEVHW-UHFFFAOYSA-N 0 0 177.163 0.525 50 30 in-vitro ACEARN CCOC(=O)c1cnn(CCC#N)c1 78210693 167375082 /nfs/dbraw/zinc/37/50/82/167375082.db2.gz IQBKPLDDGGVCFI-UHFFFAOYSA-N 0 0 193.206 0.973 50 30 in-vitro ACEARN CCOC(=O)c1c[nH]nc1C#N 34260498 167376299 /nfs/dbraw/zinc/37/62/99/167376299.db2.gz YIFOMNFBIJFEFH-UHFFFAOYSA-N 0 0 165.152 0.458 50 30 in-vitro ACEARN CCOC(C#N)OCC 389798 167376977 /nfs/dbraw/zinc/37/69/77/167376977.db2.gz UDELMRIGXNCYLU-UHFFFAOYSA-N 0 0 129.159 0.909 50 30 in-vitro ACEARN CCOC(C)=NC#N 242614913 167377542 /nfs/dbraw/zinc/37/75/42/167377542.db2.gz PLVWUINOWYHRAA-UHFFFAOYSA-N 0 0 112.132 0.922 50 30 ACEARN CCOC(C#CCO)OCC 2172767 167377765 /nfs/dbraw/zinc/37/77/65/167377765.db2.gz NPLYRABEQXQFJX-UHFFFAOYSA-N 0 0 158.197 0.381 50 30 ACEARN CCOC(=O)n1ncc(C#N)c1N 53629 167378165 /nfs/dbraw/zinc/37/81/65/167378165.db2.gz YTUIXXYRESZOKC-UHFFFAOYSA-N 0 0 180.167 0.342 50 30 ACEARN CCOC(C#CC=O)OCC 2539647 167378188 /nfs/dbraw/zinc/37/81/88/167378188.db2.gz BZORVIUSVBCDQY-UHFFFAOYSA-N 0 0 156.181 0.588 50 30 ACEARN CCOC(=O)c1noc(N)c1C#N 108381 167378509 /nfs/dbraw/zinc/37/85/09/167378509.db2.gz OUYFMARNGADGFZ-UHFFFAOYSA-N 0 0 181.151 0.305 50 30 ACEARN CCOC(OCC)[C@H]1CO1 1420644 167381148 /nfs/dbraw/zinc/38/11/48/167381148.db2.gz QIQQWSQARNQPLP-ZCFIWIBFSA-N 0 0 146.186 0.784 50 30 in-vitro ACEARN CCOC(OCC)[C@@H]1CO1 1420645 167381197 /nfs/dbraw/zinc/38/11/97/167381197.db2.gz QIQQWSQARNQPLP-LURJTMIESA-N 0 0 146.186 0.784 50 30 in-vitro ACEARN CCOCC/C(N)=N\O 2547259 167383126 /nfs/dbraw/zinc/38/31/26/167383126.db2.gz PUUNZGQTFBFHIZ-UHFFFAOYSA-N 0 0 132.163 0.159 50 30 ACEARN CCOCC#N 5858665 167383621 /nfs/dbraw/zinc/38/36/21/167383621.db2.gz WPYUCWSMVJJWFI-UHFFFAOYSA-N 0 0 85.106 0.546 50 30 ACEARN CCOCC(C#N)C#N 1655600 167383990 /nfs/dbraw/zinc/38/39/90/167383990.db2.gz SVNZHYZHVDZJFZ-UHFFFAOYSA-N 0 0 124.143 0.686 50 30 ACEARN CCOCCC=O 1678736 167384925 /nfs/dbraw/zinc/38/49/25/167384925.db2.gz RKSGQXSDRYHVTM-UHFFFAOYSA-N 0 0 102.133 0.612 50 30 in-vitro ACEARN CCOCCC/C(N)=N/O 19436802 167385023 /nfs/dbraw/zinc/38/50/23/167385023.db2.gz VFFWTZYRDRSXGT-UHFFFAOYSA-N 0 0 146.190 0.550 50 30 ACEARN CCOCCC#N 1688360 167385669 /nfs/dbraw/zinc/38/56/69/167385669.db2.gz DCWQZPJHHVLHSV-UHFFFAOYSA-N 0 0 99.133 0.937 50 30 in-vitro ACEARN CCOCCCNC(=O)CC#N 3260325 167386560 /nfs/dbraw/zinc/38/65/60/167386560.db2.gz CYXWZTKRUQZGBI-UHFFFAOYSA-N 0 0 170.212 0.443 50 30 in-vitro ACEARN CCOCCOC(=O)CC#N 2545264 167391224 /nfs/dbraw/zinc/39/12/24/167391224.db2.gz UMCLCZMPTREESK-UHFFFAOYSA-N 0 0 157.169 0.480 50 30 in-vitro ACEARN CCOCCOCC=O 43803660 167391767 /nfs/dbraw/zinc/39/17/67/167391767.db2.gz VAKGZFIDFWQAJM-UHFFFAOYSA-N 0 0 132.159 0.238 50 30 ACEARN CCOCC[C@H]1CO1 98095616 167393603 /nfs/dbraw/zinc/39/36/03/167393603.db2.gz QXHDNKAJUJZWGJ-LURJTMIESA-N 0 0 116.160 0.812 50 30 in-vitro ACEARN CCOCC[C@@H]1CO1 98095615 167395036 /nfs/dbraw/zinc/39/50/36/167395036.db2.gz QXHDNKAJUJZWGJ-ZCFIWIBFSA-N 0 0 116.160 0.812 50 30 in-vitro ACEARN CCOC[C@H]1CO1 1696824 167396170 /nfs/dbraw/zinc/39/61/70/167396170.db2.gz HQCSZRIVJVOYSU-YFKPBYRVSA-N 0 0 102.133 0.422 50 30 in-vitro ACEARN CCOC[C@@H]1CO1 2038188 167396613 /nfs/dbraw/zinc/39/66/13/167396613.db2.gz HQCSZRIVJVOYSU-RXMQYKEDSA-N 0 0 102.133 0.422 50 30 in-vitro ACEARN CCO[C@@H](C)OC[C@@H]1CO1 39393977 167401784 /nfs/dbraw/zinc/40/17/84/167401784.db2.gz LKOYNWCKHRXSKP-RNFRBKRXSA-N 0 0 146.186 0.784 50 30 in-vitro ACEARN CCOS(=O)OCC 1648263 167401802 /nfs/dbraw/zinc/40/18/02/167401802.db2.gz NVJBFARDFTXOTO-UHFFFAOYSA-N 0 0 138.188 0.638 50 30 ACEARN CCO[C@@H](C)/C(N)=N/O 43516572 167402122 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COC(=O)C1(C#N)CCC1 14007534 168080085 /nfs/dbraw/zinc/08/00/85/168080085.db2.gz WCTZTNWBOZFXTE-UHFFFAOYSA-N 0 0 139.154 0.853 50 30 in-vitro ACEARN COC(=O)C#CC1(O)CCCCC1 3165389 168080209 /nfs/dbraw/zinc/08/02/09/168080209.db2.gz LVUQPCAQXKXOEE-UHFFFAOYSA-N 0 0 182.219 0.858 50 30 ACEARN COC(=O)C#Cc1ccccn1 4499208 168080226 /nfs/dbraw/zinc/08/02/26/168080226.db2.gz FZFHTWMHKXJIKR-UHFFFAOYSA-N 0 0 161.160 0.606 50 30 in-vitro ACEARN COC(=O)C#CCCC#CC(=O)OC 45069885 168080326 /nfs/dbraw/zinc/08/03/26/168080326.db2.gz UORNQRWNPMIRHD-UHFFFAOYSA-N 0 0 194.186 0.119 50 30 ACEARN COC(=O)C(C)(C)C#N 2585914 168080453 /nfs/dbraw/zinc/08/04/53/168080453.db2.gz TZPHOIMASXVLQZ-UHFFFAOYSA-N 0 0 127.143 0.709 50 30 in-vitro ACEARN COC(=O)C#Cc1ccc(C)nc1 22016074 168080523 /nfs/dbraw/zinc/08/05/23/168080523.db2.gz POFUEDIDZRDERH-UHFFFAOYSA-N 0 0 175.187 0.915 50 30 ACEARN COC(=O)C(CCC#N)C(=O)OC 2522311 168080595 /nfs/dbraw/zinc/08/05/95/168080595.db2.gz VZSJASMCBSMWLT-UHFFFAOYSA-N 0 0 185.179 0.252 50 30 in-vitro ACEARN COC(=O)C(Cl)(Cl)C#N 16698779 168080690 /nfs/dbraw/zinc/08/06/90/168080690.db2.gz HNNGARZGMDAFAF-UHFFFAOYSA-N 0 0 167.979 0.857 50 30 ACEARN COC(=O)C#CBr 1635685 168080698 /nfs/dbraw/zinc/08/06/98/168080698.db2.gz PITMUHRRCBFULF-UHFFFAOYSA-N 0 0 162.970 0.515 50 30 in-vitro ACEARN COC(=O)C1(C#N)CC1 1607440 168080819 /nfs/dbraw/zinc/08/08/19/168080819.db2.gz QNQYMXXUAFDGIQ-UHFFFAOYSA-N 0 0 125.127 0.463 50 30 in-vitro ACEARN COC(=O)C(C)(C)C=O 38292346 168080828 /nfs/dbraw/zinc/08/08/28/168080828.db2.gz XFKYUMYFILZJGG-UHFFFAOYSA-N 0 0 130.143 0.385 50 30 in-vitro ACEARN COC(=O)C1(C#N)CCOCC1 22995853 168081202 /nfs/dbraw/zinc/08/12/02/168081202.db2.gz ZOCVBMSJKWEGQO-UHFFFAOYSA-N 0 0 169.180 0.480 50 30 in-vitro ACEARN COC(=O)C1(C=O)CCC1 39061156 168081862 /nfs/dbraw/zinc/08/18/62/168081862.db2.gz ZWKZWJDTPRZFLV-UHFFFAOYSA-N 0 0 142.154 0.529 50 30 ACEARN COC(=O)C1=CC(=O)CCC1 32154210 168082031 /nfs/dbraw/zinc/08/20/31/168082031.db2.gz ZAFRZAWONSENGC-UHFFFAOYSA-N 0 0 154.165 0.839 50 30 in-vitro ACEARN COC(=O)C12CC(C#N)(C1)C2 38759665 168082165 /nfs/dbraw/zinc/08/21/65/168082165.db2.gz WHDZIHLWBZWJMI-UHFFFAOYSA-N 0 0 151.165 0.853 50 30 in-vitro ACEARN COC(=O)C1(C=O)CC1 98210255 168082336 /nfs/dbraw/zinc/08/23/36/168082336.db2.gz RMPZPDNSMGBBAE-UHFFFAOYSA-N 0 0 128.127 0.139 50 30 ACEARN COC(=O)C12CC(C=O)(C1)C2 38995653 168082675 /nfs/dbraw/zinc/08/26/75/168082675.db2.gz SWHCZCYZLWROJM-UHFFFAOYSA-N 0 0 154.165 0.529 50 30 ACEARN COC(=O)C1=CC(=O)CC1 39087238 168082683 /nfs/dbraw/zinc/08/26/83/168082683.db2.gz NLUBENDJJYCAGP-UHFFFAOYSA-N 0 0 140.138 0.449 50 30 in-vitro ACEARN COC(=O)CC#N 1666590 168082962 /nfs/dbraw/zinc/08/29/62/168082962.db2.gz ANGDWNBGPBMQHW-UHFFFAOYSA-N 0 0 99.089 0.073 50 30 in-vitro ACEARN COC(=O)C1CCN(CC#N)CC1 19426690 168083522 /nfs/dbraw/zinc/08/35/22/168083522.db2.gz KQIRRZUDAWVZCO-UHFFFAOYSA-N 0 0 182.223 0.395 50 30 ACEARN COC(=O)C1CCN(CCC#N)CC1 19510627 168083657 /nfs/dbraw/zinc/08/36/57/168083657.db2.gz OFAZMLKXFXBXJC-UHFFFAOYSA-N 0 0 196.250 0.785 50 30 ACEARN COC(=O)C1CC(C#N)C1 97758655 168083780 /nfs/dbraw/zinc/08/37/80/168083780.db2.gz IHQZDACGFMNBRY-UHFFFAOYSA-N 0 0 139.154 0.709 50 30 in-vitro ACEARN COC(=O)CCCC=O 22009024 168084604 /nfs/dbraw/zinc/08/46/04/168084604.db2.gz YBTZROCKNUIONO-UHFFFAOYSA-N 0 0 130.143 0.529 50 30 ACEARN COC(=O)CCC=O 2572126 168085350 /nfs/dbraw/zinc/08/53/50/168085350.db2.gz DLZVZNAPRCRXEG-UHFFFAOYSA-N 0 0 116.116 0.139 50 30 in-vitro ACEARN COC(=O)CCCCC=O 2597026 168085694 /nfs/dbraw/zinc/08/56/94/168085694.db2.gz FDNFXHCDOASWAY-UHFFFAOYSA-N 0 0 144.170 0.919 50 30 in-vitro ACEARN COC(=O)CCCS 42137346 168085968 /nfs/dbraw/zinc/08/59/68/168085968.db2.gz YRIAPEVGKLRGHX-UHFFFAOYSA-N 0 0 134.200 0.869 50 30 in-vitro ACEARN COC(=O)CCC#N 4268749 168086138 /nfs/dbraw/zinc/08/61/38/168086138.db2.gz BPSKURPOKFSLHJ-UHFFFAOYSA-N 0 0 113.116 0.463 50 30 in-vitro ACEARN COC(=O)CCCC#N 34173917 168086242 /nfs/dbraw/zinc/08/62/42/168086242.db2.gz UKLXOVLDIFDCED-UHFFFAOYSA-N 0 0 127.143 0.853 50 30 in-vitro ACEARN COC(=O)CCS 3860879 168087077 /nfs/dbraw/zinc/08/70/77/168087077.db2.gz LDTLDBDUBGAEDT-UHFFFAOYSA-N 0 0 120.173 0.479 50 30 ACEARN COC(=O)CN(CCC#N)C1CC1 38342277 168091173 /nfs/dbraw/zinc/09/11/73/168091173.db2.gz XKDQGBTWLJTZCN-UHFFFAOYSA-N 0 0 182.223 0.537 50 30 ACEARN COC(=O)CN1CCCC/C1=N\C#N 4723368 168092229 /nfs/dbraw/zinc/09/22/29/168092229.db2.gz GHZFRMGZHRFFBD-DHZHZOJOSA-N 0 0 195.222 0.525 50 30 ACEARN COC(=O)CSCC#N 2577820 168093270 /nfs/dbraw/zinc/09/32/70/168093270.db2.gz KCKPYKDFOFPQTB-UHFFFAOYSA-N 0 0 145.183 0.416 50 30 ACEARN COC(=O)CS 3860880 168094169 /nfs/dbraw/zinc/09/41/69/168094169.db2.gz MKIJJIMOAABWGF-UHFFFAOYSA-N 0 0 106.146 0.089 50 30 ACEARN COC(=O)C[C@@H](C)S 5652375 168094707 /nfs/dbraw/zinc/09/47/07/168094707.db2.gz BHDKXXOGPCSBQI-SCSAIBSYSA-N 0 0 134.200 0.868 50 30 endogenous,in-man ACEARN COC(=O)C[C@H](C)S 5652324 168096403 /nfs/dbraw/zinc/09/64/03/168096403.db2.gz BHDKXXOGPCSBQI-BYPYZUCNSA-N 0 0 134.200 0.868 50 30 endogenous,in-man ACEARN COC(=O)Cc1ccc(C#N)cc1O 95884091 168096512 /nfs/dbraw/zinc/09/65/12/168096512.db2.gz LKVLPOJNMZPYRD-UHFFFAOYSA-N 0 0 191.186 0.979 50 30 in-vitro ACEARN COC(=O)Cc1ccc(C#N)cn1 217650299 168097260 /nfs/dbraw/zinc/09/72/60/168097260.db2.gz ANBCSXDUBSZSAL-UHFFFAOYSA-N 0 0 176.175 0.669 50 30 in-vitro ACEARN COC(=O)Cc1ccncc1C#N 77028145 168098121 /nfs/dbraw/zinc/09/81/21/168098121.db2.gz NWUXXKOZANWHAK-UHFFFAOYSA-N 0 0 176.175 0.669 50 30 ACEARN COC(=O)N(CC#N)C1CC1 57218497 168098419 /nfs/dbraw/zinc/09/84/19/168098419.db2.gz CTZBHUSJQJFDTJ-UHFFFAOYSA-N 0 0 154.169 0.741 50 30 in-vitro ACEARN COC(=O)N1C=CC(=O)CC1 108366620 168100919 /nfs/dbraw/zinc/10/09/19/168100919.db2.gz NCFBALCGLIRCSQ-UHFFFAOYSA-N 0 0 155.153 0.541 50 30 ACEARN COC(=O)NCCC#N 44495135 168101599 /nfs/dbraw/zinc/10/15/99/168101599.db2.gz MFXKYFBXLICCCE-UHFFFAOYSA-N 0 0 128.131 0.256 50 30 ACEARN COC(=O)[C@@H](C)C#N 1691490 168103938 /nfs/dbraw/zinc/10/39/38/168103938.db2.gz GWHHQWUYMDWMAY-BYPYZUCNSA-N 0 0 113.116 0.319 50 30 in-vitro ACEARN COC(=O)[C@@H](C)CS 5138736 168104944 /nfs/dbraw/zinc/10/49/44/168104944.db2.gz PXSVQMKXJZTWPN-BYPYZUCNSA-N 0 0 134.200 0.725 50 30 in-vitro ACEARN COC(=O)[C@@H](C)S 5138786 168106329 /nfs/dbraw/zinc/10/63/29/168106329.db2.gz SNWKNPMDQONHKK-GSVOUGTGSA-N 0 0 120.173 0.478 50 30 ACEARN COC(=O)[C@@H](O)c1ccc(C#N)cc1 70453744 168109843 /nfs/dbraw/zinc/10/98/43/168109843.db2.gz ZMVCFIDIBISAFX-VIFPVBQESA-N 0 0 191.186 0.765 50 30 ACEARN COC(=O)[C@@H]1CC(=O)C=C1C 39087887 168110171 /nfs/dbraw/zinc/11/01/71/168110171.db2.gz LGEQHFPQMQZIGO-SSDOTTSWSA-N 0 0 154.165 0.695 50 30 in-vitro ACEARN COC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C 95857876 168110291 /nfs/dbraw/zinc/11/02/91/168110291.db2.gz LERVJUHEEFGWMW-XRGYYRRGSA-N 0 0 184.191 0.826 50 30 ACEARN COC(=O)[C@@H]1C(=O)C=C(N)CC1(C)C 34585829 168110360 /nfs/dbraw/zinc/11/03/60/168110360.db2.gz SISFQHIHRUPQMP-QMMMGPOBSA-N 0 0 197.234 0.617 50 30 biogenic ACEARN COC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1C 1022329 168110366 /nfs/dbraw/zinc/11/03/66/168110366.db2.gz LERVJUHEEFGWMW-XNCJUZBTSA-N 0 0 184.191 0.826 50 30 ACEARN COC(=O)[C@@](C)(N)CCC#N 39407722 168114272 /nfs/dbraw/zinc/11/42/72/168114272.db2.gz YUHPULRMJRQVME-ZETCQYMHSA-N 0 0 156.185 0.181 50 30 ACEARN COC(=O)[C@H](C)C#N 2043926 168115303 /nfs/dbraw/zinc/11/53/03/168115303.db2.gz GWHHQWUYMDWMAY-SCSAIBSYSA-N 0 0 113.116 0.319 50 30 in-vitro ACEARN COC(=O)[C@H](C)S 5138718 168117255 /nfs/dbraw/zinc/11/72/55/168117255.db2.gz SNWKNPMDQONHKK-VKHMYHEASA-N 0 0 120.173 0.478 50 30 ACEARN COC(=O)[C@H](C)CS 5138807 168117444 /nfs/dbraw/zinc/11/74/44/168117444.db2.gz PXSVQMKXJZTWPN-SCSAIBSYSA-N 0 0 134.200 0.725 50 30 in-vitro ACEARN COC(=O)[C@H](N)C(C)(C)S 28630823 168119828 /nfs/dbraw/zinc/11/98/28/168119828.db2.gz FIXGPNLTDAUQQF-BYPYZUCNSA-N 0 0 163.242 0.195 50 30 ACEARN COC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C 95857875 168120391 /nfs/dbraw/zinc/12/03/91/168120391.db2.gz LERVJUHEEFGWMW-YLWLKBPMSA-N 0 0 184.191 0.826 50 30 ACEARN COC(=O)[C@H]1C(=O)CC(=O)C[C@H]1C 95857874 168120712 /nfs/dbraw/zinc/12/07/12/168120712.db2.gz LERVJUHEEFGWMW-SVGQVSJJSA-N 0 0 184.191 0.826 50 30 ACEARN COC(=O)[C@H]1C(=O)C=C(N)CC1(C)C 34585828 168121011 /nfs/dbraw/zinc/12/10/11/168121011.db2.gz SISFQHIHRUPQMP-MRVPVSSYSA-N 0 0 197.234 0.617 50 30 biogenic ACEARN COC(=O)[C@H](O)c1ccc(C#N)cc1 70453743 168121368 /nfs/dbraw/zinc/12/13/68/168121368.db2.gz ZMVCFIDIBISAFX-SECBINFHSA-N 0 0 191.186 0.765 50 30 ACEARN COC(=O)[C@H]1CC(=O)C=C1C 100238578 168121565 /nfs/dbraw/zinc/12/15/65/168121565.db2.gz LGEQHFPQMQZIGO-ZETCQYMHSA-N 0 0 154.165 0.695 50 30 in-vitro ACEARN COC(=O)[C@](C)(N)CCC#N 39135329 168124578 /nfs/dbraw/zinc/12/45/78/168124578.db2.gz YUHPULRMJRQVME-SSDOTTSWSA-N 0 0 156.185 0.181 50 30 ACEARN COC(=O)c1cc(C#N)ccn1 39058295 168126118 /nfs/dbraw/zinc/12/61/18/168126118.db2.gz FNYBXMRPDDEITK-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 in-vitro ACEARN COC(=O)c1cc(C#N)n(C)n1 39058470 168126295 /nfs/dbraw/zinc/12/62/95/168126295.db2.gz SFQLYURYSMMRQK-UHFFFAOYSA-N 0 0 165.152 0.078 50 30 ACEARN COC(=O)c1cc(C#N)c(N)s1 62152134 168126508 /nfs/dbraw/zinc/12/65/08/168126508.db2.gz DGPUEEBVMOWLDW-UHFFFAOYSA-N 0 0 182.204 0.989 50 30 in-vitro ACEARN COC(=O)c1cc(C#N)cn1C 39058427 168126590 /nfs/dbraw/zinc/12/65/90/168126590.db2.gz HQBXXDPQBFVNEF-UHFFFAOYSA-N 0 0 164.164 0.683 50 30 in-vitro ACEARN COC(=O)c1cc(C#N)cnc1N 71654868 168126659 /nfs/dbraw/zinc/12/66/59/168126659.db2.gz YXRKEGJJWJLXNA-UHFFFAOYSA-N 0 0 177.163 0.322 50 30 ACEARN COC(=O)c1cc(C#N)c[nH]1 45792892 168126742 /nfs/dbraw/zinc/12/67/42/168126742.db2.gz KLLCRUMWQRYULP-UHFFFAOYSA-N 0 0 150.137 0.673 50 30 ACEARN COC(=O)c1cc(C#N)ccc1N 51943597 168126989 /nfs/dbraw/zinc/12/69/89/168126989.db2.gz XVICOGIQWUAIAV-UHFFFAOYSA-N 0 0 176.175 0.927 50 30 in-vitro ACEARN COC(=O)c1c(N)c(C#N)cn1C 20280837 168127087 /nfs/dbraw/zinc/12/70/87/168127087.db2.gz GIRTVQIOOCBWQP-UHFFFAOYSA-N 0 0 179.179 0.266 50 30 in-vitro ACEARN COC(=O)c1c[nH]nc1C#N 39087657 168127563 /nfs/dbraw/zinc/12/75/63/168127563.db2.gz BJEKUJBQGOTHNW-UHFFFAOYSA-N 0 0 151.125 0.068 50 30 ACEARN COC(=O)c1cc(F)cnc1C#N 91351931 168128313 /nfs/dbraw/zinc/12/83/13/168128313.db2.gz SJHBKBPBFCFERY-UHFFFAOYSA-N 0 0 180.138 0.879 50 30 in-vitro ACEARN COC(=O)c1cc(N)cc(C#N)c1 15442943 168128405 /nfs/dbraw/zinc/12/84/05/168128405.db2.gz PEYGSXLYSVLVEL-UHFFFAOYSA-N 0 0 176.175 0.927 50 30 in-vitro ACEARN COC(=O)c1cc(N)ccc1C#N 150262128 168129060 /nfs/dbraw/zinc/12/90/60/168129060.db2.gz GBJNJFHFMGGUBN-UHFFFAOYSA-N 0 0 176.175 0.927 50 30 ACEARN COC(=O)c1cc(C)nc(N)c1C#N 19949637 168129171 /nfs/dbraw/zinc/12/91/71/168129171.db2.gz QMEUYOIDCJBFTA-UHFFFAOYSA-N 0 0 191.190 0.631 50 30 ACEARN COC(=O)c1ccc(C#N)cc1N 96029100 168130054 /nfs/dbraw/zinc/13/00/54/168130054.db2.gz VCYAYJCEAKQYAM-UHFFFAOYSA-N 0 0 176.175 0.927 50 30 ACEARN COC(=O)c1ccc(/C=N/O)nc1 20220896 168130128 /nfs/dbraw/zinc/13/01/28/168130128.db2.gz PKSMGXDKVHLBIC-BJMVGYQFSA-N 0 0 180.163 0.676 50 30 ACEARN COC(=O)c1ccc(C#N)[nH]1 45792889 168130160 /nfs/dbraw/zinc/13/01/60/168130160.db2.gz OOGGAVZXGHAZIG-UHFFFAOYSA-N 0 0 150.137 0.673 50 30 in-vitro ACEARN COC(=O)c1ccc(C#N)o1 19941850 168130490 /nfs/dbraw/zinc/13/04/90/168130490.db2.gz WNBJXNGNGVOCKO-UHFFFAOYSA-N 0 0 151.121 0.938 50 30 in-vitro ACEARN COC(=O)c1ccc(C#N)nc1 39407517 168130512 /nfs/dbraw/zinc/13/05/12/168130512.db2.gz FZVAWHJPGGLCPC-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 in-vitro ACEARN COC(=O)c1ccc(C#N)nn1 230503811 168131136 /nfs/dbraw/zinc/13/11/36/168131136.db2.gz FADZVGFNBDURKZ-UHFFFAOYSA-N 0 0 163.136 0.135 50 30 in-vitro ACEARN COC(=O)c1ccc(CC#N)nc1 44370503 168131319 /nfs/dbraw/zinc/13/13/19/168131319.db2.gz HKDMGDHRGHVZOP-UHFFFAOYSA-N 0 0 176.175 0.934 50 30 ACEARN COC(=O)c1ccc(C#N)cn1 39058324 168131343 /nfs/dbraw/zinc/13/13/43/168131343.db2.gz WJZGQRSIPFDCJX-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 ACEARN COC(=O)c1ccc(C#CCO)cc1 2534488 168131480 /nfs/dbraw/zinc/13/14/80/168131480.db2.gz QFLBWNWKBXCHKS-UHFFFAOYSA-N 0 0 190.198 0.817 50 30 in-vitro ACEARN COC(=O)c1ccc(N)c(C#N)c1 38865424 168132846 /nfs/dbraw/zinc/13/28/46/168132846.db2.gz QSPXZVQTLYMWEU-UHFFFAOYSA-N 0 0 176.175 0.927 50 30 in-vitro ACEARN COC(=O)c1ccnc(C#N)c1 21984970 168133346 /nfs/dbraw/zinc/13/33/46/168133346.db2.gz ORVHMLCJEKDDAX-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 ACEARN COC(=O)c1cccc(C#CCO)c1 2525685 168133363 /nfs/dbraw/zinc/13/33/63/168133363.db2.gz NZCZFVYRCHQNLP-UHFFFAOYSA-N 0 0 190.198 0.817 50 30 in-vitro ACEARN COC(=O)c1ccnc(/C=N/O)c1 18056228 168133525 /nfs/dbraw/zinc/13/35/25/168133525.db2.gz BZVUIJSHYKNYLZ-BJMVGYQFSA-N 0 0 180.163 0.676 50 30 ACEARN COC(=O)c1cccc(C#N)n1 21985015 168133628 /nfs/dbraw/zinc/13/36/28/168133628.db2.gz RWTWEJPTYZWMEY-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 in-vitro ACEARN COC(=O)c1cccn1CC#N 4106503 168134209 /nfs/dbraw/zinc/13/42/09/168134209.db2.gz VNRDJXPPAFDJNN-UHFFFAOYSA-N 0 0 164.164 0.798 50 30 ACEARN COC(=O)c1cccnc1C#N 1585551 168134277 /nfs/dbraw/zinc/13/42/77/168134277.db2.gz ANPYBZGPGODWJD-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 in-vitro ACEARN COC(=O)c1cccc(/C(N)=N/O)c1 6228919 168134528 /nfs/dbraw/zinc/13/45/28/168134528.db2.gz BELBATQPRYKIIA-UHFFFAOYSA-N 0 0 194.190 0.568 50 30 ACEARN COC(=O)c1ccccc1C#CCO 2525684 168134588 /nfs/dbraw/zinc/13/45/88/168134588.db2.gz YSEORDDJWGLYRL-UHFFFAOYSA-N 0 0 190.198 0.817 50 30 in-vitro ACEARN COC(=O)c1cnc(C#N)nc1 138560875 168135377 /nfs/dbraw/zinc/13/53/77/168135377.db2.gz ZAMJTUFENMZUSJ-UHFFFAOYSA-N 0 0 163.136 0.135 50 30 in-vitro ACEARN COC(=O)c1cnc(C#N)s1 95742746 168135400 /nfs/dbraw/zinc/13/54/00/168135400.db2.gz FCQVJJSVVGSALF-UHFFFAOYSA-N 0 0 168.177 0.801 50 30 ACEARN COC(=O)c1cnc(C#N)cn1 39058391 168135655 /nfs/dbraw/zinc/13/56/55/168135655.db2.gz AEJBPQGVYKLSNF-UHFFFAOYSA-N 0 0 163.136 0.135 50 30 ACEARN COC(=O)c1cncc(C#N)c1 21984981 168136130 /nfs/dbraw/zinc/13/61/30/168136130.db2.gz RLUVYUFWNPLVPL-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 in-vitro ACEARN COC(=O)c1ccncc1C#N 39375393 168136260 /nfs/dbraw/zinc/13/62/60/168136260.db2.gz SHIFALBCZSVPPN-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 ACEARN COC(=O)c1cn(CCCC#N)nn1 88611662 168136345 /nfs/dbraw/zinc/13/63/45/168136345.db2.gz BBHROVVIRDUHCM-UHFFFAOYSA-N 0 0 194.194 0.368 50 30 in-vitro ACEARN COC(=O)c1ncccc1C#N 21985501 168137557 /nfs/dbraw/zinc/13/75/57/168137557.db2.gz GAWKMHTZRPFQCO-UHFFFAOYSA-N 0 0 162.148 0.740 50 30 ACEARN COC(=O)c1coc(C#N)c1 39087630 168137877 /nfs/dbraw/zinc/13/78/77/168137877.db2.gz DGJJLFSWAUMZOR-UHFFFAOYSA-N 0 0 151.121 0.938 50 30 ACEARN COC(=O)c1ncc(C#N)cc1F 147026019 168138172 /nfs/dbraw/zinc/13/81/72/168138172.db2.gz JBYQNPOGKCZBLJ-UHFFFAOYSA-N 0 0 180.138 0.879 50 30 ACEARN COC(C)(C)C#N 39249422 168138674 /nfs/dbraw/zinc/13/86/74/168138674.db2.gz GREBWGAVFUQVPM-UHFFFAOYSA-N 0 0 99.133 0.935 50 30 ACEARN COC(=O)n1nc(C)c(C#N)c1N 478269 168138744 /nfs/dbraw/zinc/13/87/44/168138744.db2.gz DFSXCWPLAFSDBQ-UHFFFAOYSA-N 0 0 180.167 0.260 50 30 ACEARN COC(=O)c1scc(C#N)c1N 94992 168139049 /nfs/dbraw/zinc/13/90/49/168139049.db2.gz AEWVEROSMGRHRG-UHFFFAOYSA-N 0 0 182.204 0.989 50 30 in-vitro ACEARN COC(C#N)OC 38349997 168139644 /nfs/dbraw/zinc/13/96/44/168139644.db2.gz GSWMRKGWNADDJL-UHFFFAOYSA-N 0 0 101.105 0.129 50 30 in-vitro ACEARN COC(C)(OC)C(=O)/C=C/N(C)C 33843355 168140148 /nfs/dbraw/zinc/14/01/48/168140148.db2.gz OVRSIQWVIJSERH-VOTSOKGWSA-N 0 0 187.239 0.640 50 30 in-vitro ACEARN COC(C)(C=O)OC 5226442 168140626 /nfs/dbraw/zinc/14/06/26/168140626.db2.gz DWJDEJZHYRTMRR-UHFFFAOYSA-N 0 0 118.132 0.194 50 30 ACEARN COC(C)(CC=O)OC 44134993 168140652 /nfs/dbraw/zinc/14/06/52/168140652.db2.gz SXDCKSSXFPOLRX-UHFFFAOYSA-N 0 0 132.159 0.584 50 30 ACEARN COC(CCC=O)OC 44882564 168140899 /nfs/dbraw/zinc/14/08/99/168140899.db2.gz GOUMRDDQOZZQDR-UHFFFAOYSA-N 0 0 132.159 0.584 50 30 ACEARN COC(CC#N)OC 404079 168141008 /nfs/dbraw/zinc/14/10/08/168141008.db2.gz JYHSJQNYYLGMEI-UHFFFAOYSA-N 0 0 115.132 0.519 50 30 in-vitro ACEARN COC(CCC#N)OC 2163514 168141195 /nfs/dbraw/zinc/14/11/95/168141195.db2.gz XJHNCGVHPLDMRK-UHFFFAOYSA-N 0 0 129.159 0.909 50 30 in-vitro ACEARN COC(CCCC=O)OC 5997600 168141283 /nfs/dbraw/zinc/14/12/83/168141283.db2.gz USXHLNDEUDDSKZ-UHFFFAOYSA-N 0 0 146.186 0.975 50 30 ACEARN COC(Cn1ccnc1/C=N/O)OC 40451261 168142295 /nfs/dbraw/zinc/14/22/95/168142295.db2.gz SULVYDYFKGMGEN-BJMVGYQFSA-N 0 0 199.210 0.310 50 30 ACEARN COC(OC)C(=O)/C=C/N(C)C 2159665 168142470 /nfs/dbraw/zinc/14/24/70/168142470.db2.gz DFZIBCAWOSFLFR-AATRIKPKSA-N 0 0 173.212 0.250 50 30 ACEARN COC(OC)C(=O)/C=C\N(C)C 12505571 168142489 /nfs/dbraw/zinc/14/24/89/168142489.db2.gz DFZIBCAWOSFLFR-WAYWQWQTSA-N 0 0 173.212 0.250 50 30 ACEARN COC(OC)/C(=C/N(C)C)C(C)=O 95221264 168142780 /nfs/dbraw/zinc/14/27/80/168142780.db2.gz QMKUPHLNFRTYKF-SOFGYWHQSA-N 0 0 187.239 0.640 50 30 ACEARN COC1=C(C)O[C@@H](C)C1=O 84403365 168143660 /nfs/dbraw/zinc/14/36/60/168143660.db2.gz SIMKGHMLPVDSJE-BYPYZUCNSA-N 0 0 142.154 0.852 50 30 endogenous,in-man ACEARN COC1=C(C)O[C@H](C)C1=O 1850844 168143772 /nfs/dbraw/zinc/14/37/72/168143772.db2.gz SIMKGHMLPVDSJE-SCSAIBSYSA-N 0 0 142.154 0.852 50 30 endogenous,in-man ACEARN COC1(C=O)CCOCC1 39061404 168144001 /nfs/dbraw/zinc/14/40/01/168144001.db2.gz CAHJOULIZJAHEA-UHFFFAOYSA-N 0 0 144.170 0.381 50 30 in-vitro ACEARN COC1=C(OC)C(=O)C(C)=CC1=O 155259 168144870 /nfs/dbraw/zinc/14/48/70/168144870.db2.gz UIXPTCZPFCVOQF-UHFFFAOYSA-N 0 0 182.175 0.589 50 30 in-vitro,metabolite ACEARN COC1=C(OC)C(=O)C=CC1=O 1686871 168144993 /nfs/dbraw/zinc/14/49/93/168144993.db2.gz NADHCXOXVRHBHC-UHFFFAOYSA-N 0 0 168.148 0.199 50 30 in-vitro ACEARN COCC(C)(C)C=O 33506044 168150213 /nfs/dbraw/zinc/15/02/13/168150213.db2.gz MSUXOWPAVUXNMZ-UHFFFAOYSA-N 0 0 116.160 0.858 50 30 ACEARN COCC1(C#N)CCOCC1 62498469 168150659 /nfs/dbraw/zinc/15/06/59/168150659.db2.gz SNBIDSKNHGWDCS-UHFFFAOYSA-N 0 0 155.197 0.953 50 30 in-vitro ACEARN COCC1(C#N)CC1 62498374 168151295 /nfs/dbraw/zinc/15/12/95/168151295.db2.gz HYNTZMSQCKBZOR-UHFFFAOYSA-N 0 0 111.144 0.937 50 30 ACEARN COCCCC=O 39278421 168151737 /nfs/dbraw/zinc/15/17/37/168151737.db2.gz ZRMAOFSYSYAOHQ-UHFFFAOYSA-N 0 0 102.133 0.612 50 30 in-vitro ACEARN COCCCC#N 19428698 168151779 /nfs/dbraw/zinc/15/17/79/168151779.db2.gz SXRBBMWSMIISHJ-UHFFFAOYSA-N 0 0 99.133 0.937 50 30 ACEARN COCCC=O 5997801 168152494 /nfs/dbraw/zinc/15/24/94/168152494.db2.gz OXGJKCALURPRCN-UHFFFAOYSA-N 0 0 88.106 0.222 50 30 in-vitro ACEARN COCCC/C(N)=N/O 19472589 168152816 /nfs/dbraw/zinc/15/28/16/168152816.db2.gz GHABASVZKLTRCC-UHFFFAOYSA-N 0 0 132.163 0.159 50 30 in-vitro ACEARN COCCC#N 1672997 168153094 /nfs/dbraw/zinc/15/30/94/168153094.db2.gz OOWFYDWAMOKVSF-UHFFFAOYSA-N 0 0 85.106 0.546 50 30 in-vitro ACEARN COCCCNC(=O)CC#N 3161800 168153561 /nfs/dbraw/zinc/15/35/61/168153561.db2.gz QWNFSBIGAWBUTF-UHFFFAOYSA-N 0 0 156.185 0.053 50 30 in-vitro ACEARN COCCCS 37753820 168157396 /nfs/dbraw/zinc/15/73/96/168157396.db2.gz SUBKXISIZSZEQQ-UHFFFAOYSA-N 0 0 106.190 0.953 50 30 in-vitro ACEARN COCCCOc1cnc(C#N)cn1 70581783 168158939 /nfs/dbraw/zinc/15/89/39/168158939.db2.gz MDTJPOATRYATBJ-UHFFFAOYSA-N 0 0 193.206 0.764 50 30 in-vitro ACEARN COCCOC(=O)CS 20232057 168169287 /nfs/dbraw/zinc/16/92/87/168169287.db2.gz WXYOMNAKWIRZST-UHFFFAOYSA-N 0 0 150.199 0.106 50 30 in-vitro ACEARN COCCOCCOCCS 34622139 168169450 /nfs/dbraw/zinc/16/94/50/168169450.db2.gz DMFFSDWRRLCKKN-UHFFFAOYSA-N 0 0 180.269 0.596 50 30 in-vitro ACEARN COCCOCCCC#N 19513933 168169516 /nfs/dbraw/zinc/16/95/16/168169516.db2.gz MLSZUYZVLRJQHK-UHFFFAOYSA-N 0 0 143.186 0.953 50 30 in-vitro ACEARN COCCOCCOC[C@@H]1CO1 38865429 168169673 /nfs/dbraw/zinc/16/96/73/168169673.db2.gz DQBPICZFQWJEKL-MRVPVSSYSA-N 0 0 176.212 0.065 50 30 ACEARN COCCOCCS 16194405 168169799 /nfs/dbraw/zinc/16/97/99/168169799.db2.gz CDBORKXXLPAUKJ-UHFFFAOYSA-N 0 0 136.216 0.579 50 30 ACEARN COCCOC[C@@H]1CO1 4777849 168169828 /nfs/dbraw/zinc/16/98/28/168169828.db2.gz KQXZMAACKJIRJE-ZCFIWIBFSA-N 0 0 132.159 0.048 50 30 in-vitro ACEARN COCCOCCOC[C@H]1CO1 38865431 168170040 /nfs/dbraw/zinc/17/00/40/168170040.db2.gz DQBPICZFQWJEKL-QMMMGPOBSA-N 0 0 176.212 0.065 50 30 ACEARN COCCOC(=O)CC#N 2023721 168170288 /nfs/dbraw/zinc/17/02/88/168170288.db2.gz SGLKIEOMYXTGBH-UHFFFAOYSA-N 0 0 143.142 0.090 50 30 ACEARN COCCOCCC#N 5997859 168170377 /nfs/dbraw/zinc/17/03/77/168170377.db2.gz ZAGOKQGYDCMNPT-UHFFFAOYSA-N 0 0 129.159 0.563 50 30 ACEARN COCCOC[C@H]1CO1 1667497 168170508 /nfs/dbraw/zinc/17/05/08/168170508.db2.gz KQXZMAACKJIRJE-LURJTMIESA-N 0 0 132.159 0.048 50 30 in-vitro ACEARN COCCOCC#N 19422303 168170527 /nfs/dbraw/zinc/17/05/27/168170527.db2.gz KCHALGCHIHJRFX-UHFFFAOYSA-N 0 0 115.132 0.173 50 30 in-vitro ACEARN COCCOc1ccc(C#N)cn1 19438295 168171381 /nfs/dbraw/zinc/17/13/81/168171381.db2.gz JNFWYSQNFRCPTR-UHFFFAOYSA-N 0 0 178.191 0.978 50 30 in-vitro ACEARN COCCOc1cnc(C#N)cn1 70581769 168171426 /nfs/dbraw/zinc/17/14/26/168171426.db2.gz CTAVABAECRVNOD-UHFFFAOYSA-N 0 0 179.179 0.373 50 30 in-vitro ACEARN COCCS 12481545 168171534 /nfs/dbraw/zinc/17/15/34/168171534.db2.gz VHXDADVHQVXSKC-UHFFFAOYSA-N 0 0 92.163 0.563 50 30 ACEARN COCC[C@@H]1CO1 59711479 168172762 /nfs/dbraw/zinc/17/27/62/168172762.db2.gz FJIXGOYPGXGNFG-RXMQYKEDSA-N 0 0 102.133 0.422 50 30 in-vitro ACEARN COCC[C@@](C)(N)C#N 45043763 168173697 /nfs/dbraw/zinc/17/36/97/168173697.db2.gz OQDBJGPHRFFQAV-ZCFIWIBFSA-N 0 0 128.175 0.264 50 30 in-vitro ACEARN COCC[C@H]1CO1 59711481 168174619 /nfs/dbraw/zinc/17/46/19/168174619.db2.gz FJIXGOYPGXGNFG-YFKPBYRVSA-N 0 0 102.133 0.422 50 30 in-vitro ACEARN COCC[C@](C)(N)C#N 45043765 168174764 /nfs/dbraw/zinc/17/47/64/168174764.db2.gz OQDBJGPHRFFQAV-LURJTMIESA-N 0 0 128.175 0.264 50 30 in-vitro ACEARN COCCc1ncc(C#N)cn1 29865952 168176627 /nfs/dbraw/zinc/17/66/27/168176627.db2.gz LXJHFBZUYAJBEU-UHFFFAOYSA-N 0 0 163.180 0.537 50 30 in-vitro ACEARN COCCc1noc(CC#N)n1 45893630 168177123 /nfs/dbraw/zinc/17/71/23/168177123.db2.gz YELNPQYGIHILQQ-UHFFFAOYSA-N 0 0 167.168 0.325 50 30 ACEARN COCO/N=C\c1cc[n+]([O-])cc1 43761428 168177137 /nfs/dbraw/zinc/17/71/37/168177137.db2.gz CWNNXXNZMDNVPY-TWGQIWQCSA-N 0 0 182.179 0.274 50 30 ACEARN COCOCC#N 95882074 168178405 /nfs/dbraw/zinc/17/84/05/168178405.db2.gz MCDDMVNPBJHHHJ-UHFFFAOYSA-N 0 0 101.105 0.130 50 30 in-vitro ACEARN COC[C@@H](C)C#N 36677101 168178447 /nfs/dbraw/zinc/17/84/47/168178447.db2.gz ZGQCHFHNSDAMCY-YFKPBYRVSA-N 0 0 99.133 0.792 50 30 in-vitro ACEARN COC[C@@H](C#N)OC 34133414 168178590 /nfs/dbraw/zinc/17/85/90/168178590.db2.gz DFQDZETVYUYDGH-RXMQYKEDSA-N 0 0 115.132 0.171 50 30 in-vitro ACEARN COCOCCC=O 78693714 168179363 /nfs/dbraw/zinc/17/93/63/168179363.db2.gz GSJKYLZAPXXOQX-UHFFFAOYSA-N 0 0 118.132 0.196 50 30 in-vitro ACEARN COCOCCC#N 98213355 168179471 /nfs/dbraw/zinc/17/94/71/168179471.db2.gz MUVWMUZOKVFLMD-UHFFFAOYSA-N 0 0 115.132 0.521 50 30 in-vitro ACEARN COC[C@@H](C)NC(=O)CC#N 3285329 168181055 /nfs/dbraw/zinc/18/10/55/168181055.db2.gz ZBWKHRRVPJVXHC-ZCFIWIBFSA-N 0 0 156.185 0.051 50 30 in-vitro ACEARN COC[C@@H](C)OC[C@@H]1CO1 69736091 168183283 /nfs/dbraw/zinc/18/32/83/168183283.db2.gz QRCVMVSQOASXNQ-RNFRBKRXSA-N 0 0 146.186 0.437 50 30 in-vitro ACEARN COC[C@@H](C)OC[C@H]1CO1 69736093 168183311 /nfs/dbraw/zinc/18/33/11/168183311.db2.gz QRCVMVSQOASXNQ-RQJHMYQMSA-N 0 0 146.186 0.437 50 30 in-vitro ACEARN COC[C@@H](C)OC(=O)CC#N 2517099 168183387 /nfs/dbraw/zinc/18/33/87/168183387.db2.gz JUTDWYGWGYSOSZ-ZCFIWIBFSA-N 0 0 157.169 0.478 50 30 ACEARN COC[C@@H]1CO1 1556604 168185316 /nfs/dbraw/zinc/18/53/16/168185316.db2.gz LKMJVFRMDSNFRT-SCSAIBSYSA-N 0 0 88.106 0.032 50 30 in-vitro ACEARN COC[C@H](C)NC(=O)CC#N 3285326 168187204 /nfs/dbraw/zinc/18/72/04/168187204.db2.gz ZBWKHRRVPJVXHC-LURJTMIESA-N 0 0 156.185 0.051 50 30 in-vitro ACEARN COC[C@H](C)C#N 36677100 168188245 /nfs/dbraw/zinc/18/82/45/168188245.db2.gz ZGQCHFHNSDAMCY-RXMQYKEDSA-N 0 0 99.133 0.792 50 30 in-vitro ACEARN COC[C@H](C#N)OC 34133416 168188484 /nfs/dbraw/zinc/18/84/84/168188484.db2.gz DFQDZETVYUYDGH-YFKPBYRVSA-N 0 0 115.132 0.171 50 30 in-vitro ACEARN COC[C@H](C)OC[C@@H]1CO1 69736090 168189433 /nfs/dbraw/zinc/18/94/33/168189433.db2.gz QRCVMVSQOASXNQ-NKWVEPMBSA-N 0 0 146.186 0.437 50 30 in-vitro ACEARN COC[C@H](C)OC(=O)CC#N 4975743 168189751 /nfs/dbraw/zinc/18/97/51/168189751.db2.gz JUTDWYGWGYSOSZ-LURJTMIESA-N 0 0 157.169 0.478 50 30 ACEARN COC[C@H](C)OC[C@H]1CO1 69736092 168190026 /nfs/dbraw/zinc/19/00/26/168190026.db2.gz QRCVMVSQOASXNQ-BQBZGAKWSA-N 0 0 146.186 0.437 50 30 in-vitro ACEARN COCc1cc(C#N)no1 85222665 168192876 /nfs/dbraw/zinc/19/28/76/168192876.db2.gz VBDPPMZFYTWIOZ-UHFFFAOYSA-N 0 0 138.126 0.693 50 30 in-vitro ACEARN COCc1cc(C)n(C)c(=O)c1C#N 59369455 168193047 /nfs/dbraw/zinc/19/30/47/168193047.db2.gz PNDJPTWZXNUSHV-UHFFFAOYSA-N 0 0 192.218 0.712 50 30 ACEARN COC[C@H]1CO1 2040167 168193496 /nfs/dbraw/zinc/19/34/96/168193496.db2.gz LKMJVFRMDSNFRT-BYPYZUCNSA-N 0 0 88.106 0.032 50 30 in-vitro ACEARN COCc1cc(C)nc(N)c1C#N 19594709 168193565 /nfs/dbraw/zinc/19/35/65/168193565.db2.gz KOJSACKGKSAPQD-UHFFFAOYSA-N 0 0 177.207 0.990 50 30 ACEARN COCc1cc(C)c(C#N)c(NN)n1 92842 168193575 /nfs/dbraw/zinc/19/35/75/168193575.db2.gz FGKLAQKIKKKCMX-UHFFFAOYSA-N 0 0 192.222 0.694 50 30 ACEARN COCc1ncc(C#N)c(N)n1 58038550 168197417 /nfs/dbraw/zinc/19/74/17/168197417.db2.gz JQQQYSOCZGACIM-UHFFFAOYSA-N 0 0 164.168 0.077 50 30 in-vitro ACEARN CONC(=O)c1cccc(C#N)c1 40046956 168202230 /nfs/dbraw/zinc/20/22/30/168202230.db2.gz MXENMABDZBOQOT-UHFFFAOYSA-N 0 0 176.175 0.849 50 30 ACEARN CONC(=O)c1ccc(C#N)cc1 39627574 168202340 /nfs/dbraw/zinc/20/23/40/168202340.db2.gz WROUIJJWTFCANL-UHFFFAOYSA-N 0 0 176.175 0.849 50 30 ACEARN CO[C@@H](C=O)C(C)C 75519231 168204162 /nfs/dbraw/zinc/20/41/62/168204162.db2.gz CUENZZCDJULTLN-LURJTMIESA-N 0 0 116.160 0.856 50 30 ACEARN CO[C@@H](C=O)C1CCOCC1 238854258 168204699 /nfs/dbraw/zinc/20/46/99/168204699.db2.gz NEGBAJIZAWXNFL-QMMMGPOBSA-N 0 0 158.197 0.627 50 30 ACEARN CO[C@@H]1C[C@H](C=O)[C@H](OC)O1 4283626 168209449 /nfs/dbraw/zinc/20/94/49/168209449.db2.gz QMIGEDXMDGEZSR-DSYKOEDSSA-N 0 0 160.169 0.167 50 30 in-vitro ACEARN CO[C@@H]1C[C@H](C=O)[C@@H](OC)O1 12405189 168209524 /nfs/dbraw/zinc/20/95/24/168209524.db2.gz QMIGEDXMDGEZSR-VQVTYTSYSA-N 0 0 160.169 0.167 50 30 in-vitro ACEARN CO[C@@H]1C[C@@H](C=O)[C@H](OC)O1 4283631 168209979 /nfs/dbraw/zinc/20/99/79/168209979.db2.gz QMIGEDXMDGEZSR-LYFYHCNISA-N 0 0 160.169 0.167 50 30 in-vitro ACEARN CO[C@@H]1C[C@@H](C=O)[C@@H](OC)O1 12405187 168210353 /nfs/dbraw/zinc/21/03/53/168210353.db2.gz QMIGEDXMDGEZSR-ACZMJKKPSA-N 0 0 160.169 0.167 50 30 in-vitro ACEARN CO[C@H](C#N)C1CC1 85091181 168212106 /nfs/dbraw/zinc/21/21/06/168212106.db2.gz FMUXDASZJKJXSD-ZCFIWIBFSA-N 0 0 111.144 0.935 50 30 ACEARN CO[C@H](C)C#N 2382892 168212368 /nfs/dbraw/zinc/21/23/68/168212368.db2.gz SFPQDYSOPQHZAQ-SCSAIBSYSA-N 0 0 85.106 0.545 50 30 in-vitro ACEARN CO[C@H](C)CC#N 39307138 168213320 /nfs/dbraw/zinc/21/33/20/168213320.db2.gz WOAZYIVRCPMLHX-RXMQYKEDSA-N 0 0 99.133 0.935 50 30 ACEARN CO[C@H](C=O)C1CCOCC1 238854257 168213346 /nfs/dbraw/zinc/21/33/46/168213346.db2.gz NEGBAJIZAWXNFL-MRVPVSSYSA-N 0 0 158.197 0.627 50 30 ACEARN CO[C@H](C=O)C(C)C 75519229 168214036 /nfs/dbraw/zinc/21/40/36/168214036.db2.gz CUENZZCDJULTLN-ZCFIWIBFSA-N 0 0 116.160 0.856 50 30 ACEARN CO[C@H](C)CC=O 2045166 168214168 /nfs/dbraw/zinc/21/41/68/168214168.db2.gz VVXNMKJDQVBOLT-RXMQYKEDSA-N 0 0 102.133 0.610 50 30 ACEARN CO[C@H](C)CCOC(=O)CS 45028203 168214243 /nfs/dbraw/zinc/21/42/43/168214243.db2.gz FVOSQWCSFOEXOP-ZCFIWIBFSA-N 0 0 178.253 0.884 50 30 in-vitro ACEARN COc1c(C#N)c(C)nn1C 82584056 168223327 /nfs/dbraw/zinc/22/33/27/168223327.db2.gz ZKXSDOVBZSCYEB-UHFFFAOYSA-N 0 0 151.169 0.609 50 30 in-vitro ACEARN COc1cc(/C(N)=N/O)ccn1 19425730 168226436 /nfs/dbraw/zinc/22/64/36/168226436.db2.gz MODXCOGORIZFEF-UHFFFAOYSA-N 0 0 167.168 0.185 50 30 ACEARN COc1cc(C#N)c(C)c(C(N)=O)c1 393270 168226458 /nfs/dbraw/zinc/22/64/58/168226458.db2.gz CLVREYWOEPEQGA-UHFFFAOYSA-N 0 0 190.202 0.974 50 30 ACEARN COc1cc(C#N)cnc1OC 35270400 168226805 /nfs/dbraw/zinc/22/68/05/168226805.db2.gz NSGJRTBSLYQQTP-UHFFFAOYSA-N 0 0 164.164 0.970 50 30 in-vitro ACEARN COc1cc(C#N)c(OC)nc1OC 78494345 168226829 /nfs/dbraw/zinc/22/68/29/168226829.db2.gz DJBZPGFWUOOIPH-UHFFFAOYSA-N 0 0 194.190 0.979 50 30 in-vitro ACEARN COc1cc(/C=N/O)cc(N)c1O 78496457 168226935 /nfs/dbraw/zinc/22/69/35/168226935.db2.gz FQFNUMMKKBJGOS-ONNFQVAWSA-N 0 0 182.179 0.791 50 30 ACEARN COc1cc(C#CCO)cnc1OC 35270552 168227011 /nfs/dbraw/zinc/22/70/11/168227011.db2.gz HGJYEILCQKBSLF-UHFFFAOYSA-N 0 0 193.202 0.443 50 30 in-vitro ACEARN COc1cc(/C=N/O)cnc1OC 100002308 168227145 /nfs/dbraw/zinc/22/71/45/168227145.db2.gz XDPKWZVQQZZGSX-BJMVGYQFSA-N 0 0 182.179 0.907 50 30 in-vitro ACEARN COc1cc(/C(N)=N/O)ccc1O 16943813 168227419 /nfs/dbraw/zinc/22/74/19/168227419.db2.gz BLLLMJAEESLLSE-UHFFFAOYSA-N 0 0 182.179 0.495 50 30 ACEARN COc1cc(C#N)ncn1 75085005 168227586 /nfs/dbraw/zinc/22/75/86/168227586.db2.gz OOUKVQBOJCUSAQ-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 in-vitro ACEARN COc1cc(C#N)ccn1 4352774 168227714 /nfs/dbraw/zinc/22/77/14/168227714.db2.gz NZAZWLSRKMDRNS-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 ACEARN COc1cc(C#N)cc(N)c1N 39135959 168227768 /nfs/dbraw/zinc/22/77/68/168227768.db2.gz VIHPYUJKPGNDQZ-UHFFFAOYSA-N 0 0 163.180 0.731 50 30 in-vitro ACEARN COc1cc(C#N)c(OC)c(OC)n1 78494334 168227838 /nfs/dbraw/zinc/22/78/38/168227838.db2.gz QLFRGCBMTMLNDN-UHFFFAOYSA-N 0 0 194.190 0.979 50 30 in-vitro ACEARN COc1cc(C#N)cc(N)c1O 78496439 168227919 /nfs/dbraw/zinc/22/79/19/168227919.db2.gz UYMILGSFFZLODF-UHFFFAOYSA-N 0 0 164.164 0.855 50 30 ACEARN COc1cc(C#N)cc(NC=O)c1O 78549266 168227979 /nfs/dbraw/zinc/22/79/79/168227979.db2.gz YMEHBVBZPZIVAR-UHFFFAOYSA-N 0 0 192.174 0.841 50 30 ACEARN COc1cc(C#N)ccc1OCCO 6181251 168228047 /nfs/dbraw/zinc/22/80/47/168228047.db2.gz XQRLAJADRHDUDH-UHFFFAOYSA-N 0 0 193.202 0.938 50 30 in-vitro ACEARN COc1cc(C)nc(OCC#N)n1 2267809 168232600 /nfs/dbraw/zinc/23/26/00/168232600.db2.gz XYTRASTUBIPKCT-UHFFFAOYSA-N 0 0 179.179 0.696 50 30 ACEARN COc1cc(C)nc(C#N)n1 39218507 168233021 /nfs/dbraw/zinc/23/30/21/168233021.db2.gz BPNJSPDQFVAJPD-UHFFFAOYSA-N 0 0 149.153 0.665 50 30 ACEARN COc1cc(N)cnc1C#N 39048376 168237214 /nfs/dbraw/zinc/23/72/14/168237214.db2.gz GNNQMMWVGAJOCT-UHFFFAOYSA-N 0 0 149.153 0.544 50 30 in-vitro ACEARN COc1cc(OC)cc(/C(N)=N/O)c1 13658994 168238485 /nfs/dbraw/zinc/23/84/85/168238485.db2.gz OPLPZCZTKUUMGF-UHFFFAOYSA-N 0 0 196.206 0.798 50 30 in-vitro ACEARN COc1cc([N+](=O)[O-])cnc1C#N 72284349 168240541 /nfs/dbraw/zinc/24/05/41/168240541.db2.gz JBUCHOBUXIMVDO-UHFFFAOYSA-N 0 0 179.135 0.870 50 30 in-vitro ACEARN COc1ccc(/C(N)=N\O)cc1 14136160 168242094 /nfs/dbraw/zinc/24/20/94/168242094.db2.gz WVALRFKCJCIVBR-UHFFFAOYSA-N 0 0 166.180 0.790 50 30 in-vitro ACEARN COc1ccc(/C(N)=N\O)cc1OC 6784775 168242252 /nfs/dbraw/zinc/24/22/52/168242252.db2.gz REKFOHFJHBBXOR-UHFFFAOYSA-N 0 0 196.206 0.798 50 30 in-vitro ACEARN COc1ccc(C(=N)NC#N)cc1 16215781 168242643 /nfs/dbraw/zinc/24/26/43/168242643.db2.gz XZKOXEBYJNQHBM-UHFFFAOYSA-N 0 0 175.191 0.882 50 30 ACEARN COc1ccc(/C(N)=N/O)cc1F 36887835 168242876 /nfs/dbraw/zinc/24/28/76/168242876.db2.gz KWYOCWVBNQQXCU-UHFFFAOYSA-N 0 0 184.170 0.929 50 30 ACEARN COc1ccc(/C(N)=N\O)c(OC)c1 18062306 168243336 /nfs/dbraw/zinc/24/33/36/168243336.db2.gz HYELDGUNYOPEMH-UHFFFAOYSA-N 0 0 196.206 0.798 50 30 ACEARN COc1ccc(/C(N)=N/O)cc1O 4558303 168243403 /nfs/dbraw/zinc/24/34/03/168243403.db2.gz HFPJMJWKZLRGNZ-UHFFFAOYSA-N 0 0 182.179 0.495 50 30 ACEARN COc1ccc(C#N)nc1OC 35270403 168243840 /nfs/dbraw/zinc/24/38/40/168243840.db2.gz AORRFAWKKJICET-UHFFFAOYSA-N 0 0 164.164 0.970 50 30 in-vitro ACEARN COc1ccc(C(=O)NCC#N)cc1 2875069 168244017 /nfs/dbraw/zinc/24/40/17/168244017.db2.gz VDQFRAHKMHBFRD-UHFFFAOYSA-N 0 0 190.202 0.949 50 30 biogenic ACEARN COc1ccc(C#N)nn1 39243950 168244049 /nfs/dbraw/zinc/24/40/49/168244049.db2.gz CGVYFDLCHLWJSC-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 in-vitro ACEARN COc1ccc(C#N)nc1C#N 170618823 168244278 /nfs/dbraw/zinc/24/42/78/168244278.db2.gz DSHWLIUUIMDUNG-UHFFFAOYSA-N 0 0 159.148 0.834 50 30 ACEARN COc1ccc(NC(=N)NC#N)cc1 6411098 168244470 /nfs/dbraw/zinc/24/44/70/168244470.db2.gz MWRZMMXAZFWRGY-UHFFFAOYSA-N 0 0 190.206 0.712 50 30 ACEARN COc1ccc(/C=N/O)nc1OC 35270405 168244817 /nfs/dbraw/zinc/24/48/17/168244817.db2.gz FGIMNFLPYRRIJH-WEVVVXLNSA-N 0 0 182.179 0.907 50 30 ACEARN COc1ccc(C#N)c(OC)n1 25723801 168244964 /nfs/dbraw/zinc/24/49/64/168244964.db2.gz FBFJMMFGOXVFIO-UHFFFAOYSA-N 0 0 164.164 0.970 50 30 ACEARN COc1ccc(C#CCO)nc1OC 35270376 168245027 /nfs/dbraw/zinc/24/50/27/168245027.db2.gz OYBROCBIXNDTLK-UHFFFAOYSA-N 0 0 193.202 0.443 50 30 in-vitro ACEARN COc1ccc(C#N)nc1 14628952 168245029 /nfs/dbraw/zinc/24/50/29/168245029.db2.gz XUGRSPXJFBZQSS-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1ccc(C#N)cn1 166500 168245052 /nfs/dbraw/zinc/24/50/52/168245052.db2.gz DFPYAQAFVHRSAG-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1ccc(C(=O)ON)cc1 39190109 168245487 /nfs/dbraw/zinc/24/54/87/168245487.db2.gz KRRGYDUZFDKPIB-UHFFFAOYSA-N 0 0 167.164 0.726 50 30 ACEARN COc1ccc(C(=O)NO)cc1 1446474 168246099 /nfs/dbraw/zinc/24/60/99/168246099.db2.gz RFCBPAJDLZMJPL-UHFFFAOYSA-N 0 0 167.164 0.814 50 30 in-vitro ACEARN COc1ccc(C/C(N)=N/O)cc1 1694503 168247696 /nfs/dbraw/zinc/24/76/96/168247696.db2.gz QIACLRIKXICINP-UHFFFAOYSA-N 0 0 180.207 0.984 50 30 in-vitro ACEARN COc1ccc(CC(=O)NO)cc1 13511429 168249255 /nfs/dbraw/zinc/24/92/55/168249255.db2.gz GVQZXTOLLXBWNQ-UHFFFAOYSA-N 0 0 181.191 0.743 50 30 ACEARN COc1ccc(CON=C(N)N)cc1 33712235 168251343 /nfs/dbraw/zinc/25/13/43/168251343.db2.gz QRXFNFZSDDLWDI-UHFFFAOYSA-N 0 0 195.222 0.400 50 30 ACEARN COc1ccc(N)c(CC#N)n1 34211304 168254165 /nfs/dbraw/zinc/25/41/65/168254165.db2.gz SZTYCWGEOJTSSS-UHFFFAOYSA-N 0 0 163.180 0.738 50 30 ACEARN COc1ccc(OC/C(N)=N\O)cc1 12369770 168256777 /nfs/dbraw/zinc/25/67/77/168256777.db2.gz MOUWIXXWWAOTFJ-UHFFFAOYSA-N 0 0 196.206 0.820 50 30 in-vitro ACEARN COc1cccc(/C(N)=N/O)c1 6258983 168267403 /nfs/dbraw/zinc/26/74/03/168267403.db2.gz CEHMGZTZNNEADY-UHFFFAOYSA-N 0 0 166.180 0.790 50 30 in-vitro ACEARN COc1cccc(C/C(N)=N\O)c1 8210312 168267674 /nfs/dbraw/zinc/26/76/74/168267674.db2.gz JXBIHEYWYAMPRU-UHFFFAOYSA-N 0 0 180.207 0.984 50 30 ACEARN COc1cccc(/C(N)=N/O)c1OC 2547359 168268262 /nfs/dbraw/zinc/26/82/62/168268262.db2.gz ZMHFISWUNHPELX-UHFFFAOYSA-N 0 0 196.206 0.798 50 30 ACEARN COc1cccc(C(=O)NO)c1 19518851 168268525 /nfs/dbraw/zinc/26/85/25/168268525.db2.gz DVUJVMMFEBNGPA-UHFFFAOYSA-N 0 0 167.164 0.814 50 30 ACEARN COc1cccc(C#N)n1 39374608 168268590 /nfs/dbraw/zinc/26/85/90/168268590.db2.gz LTSUUWWSGRKYFO-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1ccccc1/C(N)=N/O 4204606 168276985 /nfs/dbraw/zinc/27/69/85/168276985.db2.gz NFAJEYBUPFIZNQ-UHFFFAOYSA-N 0 0 166.180 0.790 50 30 in-vitro ACEARN COc1ccnc(C#N)c1 12471547 168277849 /nfs/dbraw/zinc/27/78/49/168277849.db2.gz PWGGPHUKKQTXAY-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1ccnc(C#N)n1 39426381 168277995 /nfs/dbraw/zinc/27/79/95/168277995.db2.gz POLUXOCVEJOPOJ-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 in-vitro ACEARN COc1cccnc1C#N 14632593 168278185 /nfs/dbraw/zinc/27/81/85/168278185.db2.gz BEETZOYEGNNBAS-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1ccn(C)c(=O)c1C#N 113473 168278824 /nfs/dbraw/zinc/27/88/24/168278824.db2.gz PETSAYFQSGAEQY-UHFFFAOYSA-N 0 0 164.164 0.266 50 30 in-man,metabolite ACEARN COc1cnc(C#N)nc1 392475 168279221 /nfs/dbraw/zinc/27/92/21/168279221.db2.gz XNTMYEPSFCHEPA-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 in-vitro ACEARN COc1cnc(C#N)cn1 70559627 168279414 /nfs/dbraw/zinc/27/94/14/168279414.db2.gz RCSORRYLRVDCJD-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 in-vitro ACEARN COc1cnc(C#N)c(OC)c1 38540434 168279862 /nfs/dbraw/zinc/27/98/62/168279862.db2.gz LJXBVWYMXUENCW-UHFFFAOYSA-N 0 0 164.164 0.970 50 30 in-vitro ACEARN COc1ccnc(N(C)N)c1C#N 1386080 168280163 /nfs/dbraw/zinc/28/01/63/168280163.db2.gz XHLRZEBFKDFTCZ-UHFFFAOYSA-N 0 0 178.195 0.272 50 30 ACEARN COc1ccnc(N)c1C#N 168320 168280422 /nfs/dbraw/zinc/28/04/22/168280422.db2.gz ULYBLKYAFIOZRK-UHFFFAOYSA-N 0 0 149.153 0.544 50 30 ACEARN COc1ccncc1C#N 3852696 168280584 /nfs/dbraw/zinc/28/05/84/168280584.db2.gz RTVZZFXJASCNCE-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1cnccc1C#N 39319622 168280959 /nfs/dbraw/zinc/28/09/59/168280959.db2.gz SUZIOAPLIWZQST-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1cncc(C#N)c1 35270281 168281094 /nfs/dbraw/zinc/28/10/94/168281094.db2.gz DMLPQTWDFZCDTJ-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1cncc(N)c1C#N 35270320 168281160 /nfs/dbraw/zinc/28/11/60/168281160.db2.gz VDKZMDHIFBJGQD-UHFFFAOYSA-N 0 0 149.153 0.544 50 30 ACEARN COc1cncc(C#N)n1 35269653 168281465 /nfs/dbraw/zinc/28/14/65/168281465.db2.gz HJMUXUUZHUCKFP-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 ACEARN COc1cncc(/C=N/O)c1 35270384 168281707 /nfs/dbraw/zinc/28/17/07/168281707.db2.gz IYJMHCDUUDDZBX-RUDMXATFSA-N 0 0 152.153 0.898 50 30 in-vitro ACEARN COc1cncnc1C#N 39052613 168281726 /nfs/dbraw/zinc/28/17/26/168281726.db2.gz RWMFHPHWGAKDAO-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 ACEARN COc1cncc(C#N)c1N 35270503 168282076 /nfs/dbraw/zinc/28/20/76/168282076.db2.gz MPQVJUVEJGVQPN-UHFFFAOYSA-N 0 0 149.153 0.544 50 30 ACEARN COc1cncc(C#CCO)c1 8700509 168282143 /nfs/dbraw/zinc/28/21/43/168282143.db2.gz FSRHMNFOVSQJHP-UHFFFAOYSA-N 0 0 163.176 0.434 50 30 in-vitro ACEARN COc1nc(C#N)c(N(C)C)o1 3164756 168282566 /nfs/dbraw/zinc/28/25/66/168282566.db2.gz QYBNWQOGEYPZNX-UHFFFAOYSA-N 0 0 167.168 0.621 50 30 ACEARN COc1nc(C)ncc1C#N 39053753 168282779 /nfs/dbraw/zinc/28/27/79/168282779.db2.gz LXZBFZOIXGRGLN-UHFFFAOYSA-N 0 0 149.153 0.665 50 30 ACEARN COc1nc(C#N)ncc1C 39052607 168283426 /nfs/dbraw/zinc/28/34/26/168283426.db2.gz YZPQHESIVJJQES-UHFFFAOYSA-N 0 0 149.153 0.665 50 30 in-vitro ACEARN COc1nc(C)cc(C)c1/C(N)=N/O 40515673 168283628 /nfs/dbraw/zinc/28/36/28/168283628.db2.gz NPRXLOOZAOFNQQ-UHFFFAOYSA-N 0 0 195.222 0.802 50 30 in-vitro ACEARN COc1nc(C)c(C#N)c(N)n1 85436263 168283672 /nfs/dbraw/zinc/28/36/72/168283672.db2.gz QTTWVMCKPIZALB-UHFFFAOYSA-N 0 0 164.168 0.248 50 30 ACEARN COc1nc(N)c(C#N)cc1C#N 31719772 168284067 /nfs/dbraw/zinc/28/40/67/168284067.db2.gz HTEUKHLMAXXMMD-UHFFFAOYSA-N 0 0 174.163 0.416 50 30 ACEARN COc1ncc(N)cc1C#N 37759228 168286349 /nfs/dbraw/zinc/28/63/49/168286349.db2.gz SDJVRWVDXNEUOT-UHFFFAOYSA-N 0 0 149.153 0.544 50 30 in-vitro ACEARN COc1ncc(C#N)c(OC)n1 83269709 168286746 /nfs/dbraw/zinc/28/67/46/168286746.db2.gz AGJATLRDZXCNDV-UHFFFAOYSA-N 0 0 165.152 0.365 50 30 ACEARN COc1ncc(C#N)cn1 35322991 168287301 /nfs/dbraw/zinc/28/73/01/168287301.db2.gz OZEMKEGUQJZPIV-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 in-vitro ACEARN COc1nccnc1C#N 337830 168287611 /nfs/dbraw/zinc/28/76/11/168287611.db2.gz NHYBJRFMQYBLTP-UHFFFAOYSA-N 0 0 135.126 0.357 50 30 ACEARN COc1ncccc1C#N 15886520 168288244 /nfs/dbraw/zinc/28/82/44/168288244.db2.gz IHWZCGMZILLKFD-UHFFFAOYSA-N 0 0 134.138 0.962 50 30 in-vitro ACEARN COc1nnc(C#N)s1 39140449 168289404 /nfs/dbraw/zinc/28/94/04/168289404.db2.gz LGOPLUYHMXDOAS-UHFFFAOYSA-N 0 0 141.155 0.418 50 30 ACEARN COc1nnc(CC#N)s1 39140451 168289534 /nfs/dbraw/zinc/28/95/34/168289534.db2.gz BXLZOUNBMLMWPS-UHFFFAOYSA-N 0 0 155.182 0.613 50 30 in-vitro ACEARN COc1nsc(NN)c1C#N 1088019 168290390 /nfs/dbraw/zinc/29/03/90/168290390.db2.gz PMSYKWOPKOMQCJ-UHFFFAOYSA-N 0 0 170.197 0.309 50 30 ACEARN CS(=O)(=O)N=C1CCCCN1 60276708 168291590 /nfs/dbraw/zinc/29/15/90/168291590.db2.gz SESGBTQGQNSOKZ-UHFFFAOYSA-N 0 0 176.241 0.118 50 30 in-vitro ACEARN CS(=O)(=O)N/N=C/c1ccco1 436673 168291645 /nfs/dbraw/zinc/29/16/45/168291645.db2.gz IDWNNVAXMBTCJK-FNORWQNLSA-N 0 0 188.208 0.163 50 30 ACEARN CS(=O)(=O)C1(C#N)CCC1 52788869 168291958 /nfs/dbraw/zinc/29/19/58/168291958.db2.gz VLKDKULIGRNJSM-UHFFFAOYSA-N 0 0 159.210 0.477 50 30 in-vitro ACEARN CS(=O)(=O)CC1(C#N)CCC1 96532040 168291976 /nfs/dbraw/zinc/29/19/76/168291976.db2.gz NJVQRVYFPAFGEJ-UHFFFAOYSA-N 0 0 173.237 0.725 50 30 ACEARN CS(=O)(=O)C1(C#N)CCCC1 52788870 168292185 /nfs/dbraw/zinc/29/21/85/168292185.db2.gz CRAMXHOBVGJTSH-UHFFFAOYSA-N 0 0 173.237 0.867 50 30 in-vitro ACEARN CS(=O)(=O)C1(C#N)CC1 52788868 168292389 /nfs/dbraw/zinc/29/23/89/168292389.db2.gz WRLGBOYPWRGXFW-UHFFFAOYSA-N 0 0 145.183 0.087 50 30 in-vitro ACEARN CS(=O)(=O)N/N=C/c1ccccc1 431734 168292401 /nfs/dbraw/zinc/29/24/01/168292401.db2.gz OAKWDJZMYUUGPP-VQHVLOKHSA-N 0 0 198.247 0.570 50 30 ACEARN CS(=O)(=O)C1(C#N)CCOCC1 52788867 168292504 /nfs/dbraw/zinc/29/25/04/168292504.db2.gz PTMPDDVLWUSFHV-UHFFFAOYSA-N 0 0 189.236 0.104 50 30 in-vitro ACEARN CS(=O)(=O)N1CCC(C#N)CC1 32008046 168292762 /nfs/dbraw/zinc/29/27/62/168292762.db2.gz LZPNPUNUFAYEIE-UHFFFAOYSA-N 0 0 188.252 0.182 50 30 ACEARN CS(=O)(=O)OCC[C@@H]1CCCO1 96034494 168292984 /nfs/dbraw/zinc/29/29/84/168292984.db2.gz ZBKAXMKMMCQJPX-ZETCQYMHSA-N 0 0 194.252 0.532 50 30 in-vitro ACEARN CS(=O)(=O)O[C@H]1CCCOC1 71603421 168292997 /nfs/dbraw/zinc/29/29/97/168292997.db2.gz ZKFXSGOGYHXYDT-LURJTMIESA-N 0 0 180.225 0.142 50 30 ACEARN CS(=O)(=O)OCC[C@H]1CCCO1 96034495 168293020 /nfs/dbraw/zinc/29/30/20/168293020.db2.gz ZBKAXMKMMCQJPX-SSDOTTSWSA-N 0 0 194.252 0.532 50 30 in-vitro ACEARN CS(=O)(=O)OCC(F)F 72265994 168293131 /nfs/dbraw/zinc/29/31/31/168293131.db2.gz JVLBOSKDGOGFEY-UHFFFAOYSA-N 0 0 160.141 0.228 50 30 in-vitro ACEARN CS(=O)(=O)OCC(F)(F)F 4267524 168293148 /nfs/dbraw/zinc/29/31/48/168293148.db2.gz ICECLJDLAVVEOW-UHFFFAOYSA-N 0 0 178.131 0.525 50 30 in-vitro ACEARN CS(=O)(=O)OCCn1cccc1 26422551 168293255 /nfs/dbraw/zinc/29/32/55/168293255.db2.gz ATUCHYLEHNGRSR-UHFFFAOYSA-N 0 0 189.236 0.464 50 30 ACEARN CS(=O)(=O)OCCC1CC1 34319256 168293364 /nfs/dbraw/zinc/29/33/64/168293364.db2.gz QGIVNHURAZETRF-UHFFFAOYSA-N 0 0 164.226 0.763 50 30 in-vitro ACEARN CS(=O)(=O)OC1CCOCC1 40448202 168293410 /nfs/dbraw/zinc/29/34/10/168293410.db2.gz GSEZHCLWHDZJAB-UHFFFAOYSA-N 0 0 180.225 0.142 50 30 ACEARN CS(=O)(=O)OCCC(F)(F)F 2540459 168293466 /nfs/dbraw/zinc/29/34/66/168293466.db2.gz LKXPDOQKELOUCP-UHFFFAOYSA-N 0 0 192.158 0.915 50 30 in-vitro ACEARN CS(=O)(=O)OCC1CCOCC1 34491756 168293500 /nfs/dbraw/zinc/29/35/00/168293500.db2.gz HJZXNSXKMBRTJZ-UHFFFAOYSA-N 0 0 194.252 0.389 50 30 in-vitro ACEARN CS(=O)(=O)O[C@@H]1CCCOC1 71603420 168293638 /nfs/dbraw/zinc/29/36/38/168293638.db2.gz ZKFXSGOGYHXYDT-ZCFIWIBFSA-N 0 0 180.225 0.142 50 30 ACEARN CS(=O)(=O)OCCCF 1692384 168294106 /nfs/dbraw/zinc/29/41/06/168294106.db2.gz NCTJTTYHDNOOEM-UHFFFAOYSA-N 0 0 156.178 0.322 50 30 in-vitro ACEARN CS(=O)(=O)Nc1ccc(C#N)cc1 127144 168294114 /nfs/dbraw/zinc/29/41/14/168294114.db2.gz BRDHOCVMWSXEHI-UHFFFAOYSA-N 0 0 196.231 0.930 50 30 in-vitro ACEARN CS(=O)(=O)NN=C1CCCCC1 4996361 168294193 /nfs/dbraw/zinc/29/41/93/168294193.db2.gz YIIRSVZMUABMTL-UHFFFAOYSA-N 0 0 190.268 0.856 50 30 ACEARN CS(=O)(=O)Nc1cccc(C#N)c1 2161142 168294398 /nfs/dbraw/zinc/29/43/98/168294398.db2.gz CNTYWEJSOJXQKO-UHFFFAOYSA-N 0 0 196.231 0.930 50 30 in-vitro ACEARN CS(=O)(=O)c1ncccc1C#N 52507753 168294559 /nfs/dbraw/zinc/29/45/59/168294559.db2.gz TTZWLHQGFXCTSS-UHFFFAOYSA-N 0 0 182.204 0.357 50 30 in-vitro ACEARN CS(=O)(=O)c1ccc(C#N)cc1 153765 168294611 /nfs/dbraw/zinc/29/46/11/168294611.db2.gz FARXIDYHJAANGP-UHFFFAOYSA-N 0 0 181.216 0.962 50 30 in-vitro ACEARN CS(=O)(=O)c1cc(C#N)ccn1 39947601 168294775 /nfs/dbraw/zinc/29/47/75/168294775.db2.gz BQLGCIUPZRALSH-UHFFFAOYSA-N 0 0 182.204 0.357 50 30 ACEARN CS(=O)(=O)c1ccc(C#N)cn1 39233759 168294873 /nfs/dbraw/zinc/29/48/73/168294873.db2.gz MCWUYKLVNZNIIM-UHFFFAOYSA-N 0 0 182.204 0.357 50 30 ACEARN CS(=O)(=O)c1cccc(C#N)c1 154171 168295014 /nfs/dbraw/zinc/29/50/14/168295014.db2.gz VWPJXEYDYJQMBC-UHFFFAOYSA-N 0 0 181.216 0.962 50 30 in-vitro ACEARN CS(=O)(=O)c1ccccc1C#N 42684208 168295105 /nfs/dbraw/zinc/29/51/05/168295105.db2.gz SLNZDFDPYBTIHA-UHFFFAOYSA-N 0 0 181.216 0.962 50 30 in-vitro ACEARN CS(=O)(=O)c1ccc(C#N)cc1N 35674235 168295278 /nfs/dbraw/zinc/29/52/78/168295278.db2.gz BXNFCNDOPWCHTK-UHFFFAOYSA-N 0 0 196.231 0.544 50 30 in-vitro ACEARN CS(=O)(=O)c1ccc(N)cc1C#N 123132074 168295282 /nfs/dbraw/zinc/29/52/82/168295282.db2.gz JXXZJIAPUXJKBB-UHFFFAOYSA-N 0 0 196.231 0.544 50 30 ACEARN CS(=O)(=O)c1cccc(N)c1C#N 75599151 168295951 /nfs/dbraw/zinc/29/59/51/168295951.db2.gz CGHHGGYHLKRULU-UHFFFAOYSA-N 0 0 196.231 0.544 50 30 ACEARN CSC(=N)NC#N 17024973 168296949 /nfs/dbraw/zinc/29/69/49/168296949.db2.gz XTLAGIJVEHOCLK-UHFFFAOYSA-N 0 0 115.161 0.145 50 30 ACEARN CSC(N)=NC(C)=O 15024454 168297123 /nfs/dbraw/zinc/29/71/23/168297123.db2.gz JEWBGTQEQBEXAP-UHFFFAOYSA-N 0 0 132.188 0.211 50 30 ACEARN CSC/C(N)=N/O 6794381 168297247 /nfs/dbraw/zinc/29/72/47/168297247.db2.gz QHRNIKHIMLFEKR-UHFFFAOYSA-N 0 0 120.177 0.096 50 30 in-vitro ACEARN CSC(=S)NC(N)=S 71774044 168297713 /nfs/dbraw/zinc/29/77/13/168297713.db2.gz PHBPWVKWEDNFHE-UHFFFAOYSA-N 0 0 166.296 0.879 50 30 ACEARN CSCC#N 1743201 168298604 /nfs/dbraw/zinc/29/86/04/168298604.db2.gz ZRIGDBVSVFSVLL-UHFFFAOYSA-N 0 0 87.147 0.873 50 30 in-vitro ACEARN CSCC(=O)N=C1NCCS1 48331865 168298984 /nfs/dbraw/zinc/29/89/84/168298984.db2.gz XXQSOUHPEAAEPZ-UHFFFAOYSA-N 0 0 190.293 0.568 50 30 ACEARN CSCC/C(N)=N/O 38063694 168299002 /nfs/dbraw/zinc/29/90/02/168299002.db2.gz HILVDJGUWHWJKF-UHFFFAOYSA-N 0 0 134.204 0.486 50 30 ACEARN CSCCC=O 1733699 168300010 /nfs/dbraw/zinc/30/00/10/168300010.db2.gz CLUWOWRTHNNBBU-UHFFFAOYSA-N 0 0 104.174 0.938 50 30 endogenous,in-man ACEARN CSCC[C@H]([NH3+])/C([O-])=N/O 56961657 168302184 /nfs/dbraw/zinc/30/21/84/168302184.db2.gz HUPYBBFSQOFVSZ-BYPYZUCNSA-N 0 0 164.230 0.413 50 30 in-vitro ACEARN CSCC[C@](C)(N)C#N 45220387 168303188 /nfs/dbraw/zinc/30/31/88/168303188.db2.gz IUESVNKWELHBPD-LURJTMIESA-N 0 0 144.243 0.980 50 30 in-vitro ACEARN CSCC[C@@](C)(N)C#N 45220384 168303526 /nfs/dbraw/zinc/30/35/26/168303526.db2.gz IUESVNKWELHBPD-ZCFIWIBFSA-N 0 0 144.243 0.980 50 30 in-vitro ACEARN CSC[C@](C)(N)C#N 45220314 168304314 /nfs/dbraw/zinc/30/43/14/168304314.db2.gz AZWPTLGTGVMWRE-RXMQYKEDSA-N 0 0 130.216 0.590 50 30 ACEARN CSC[C@@](C)(N)C#N 45220311 168304444 /nfs/dbraw/zinc/30/44/44/168304444.db2.gz AZWPTLGTGVMWRE-YFKPBYRVSA-N 0 0 130.216 0.590 50 30 ACEARN CSC[C@@H]1CO1 32212912 168304466 /nfs/dbraw/zinc/30/44/66/168304466.db2.gz OSIXFNQHNPOVIA-BYPYZUCNSA-N 0 0 104.174 0.748 50 30 in-vitro ACEARN CSC[C@H]1CO1 32212914 168304758 /nfs/dbraw/zinc/30/47/58/168304758.db2.gz OSIXFNQHNPOVIA-SCSAIBSYSA-N 0 0 104.174 0.748 50 30 in-vitro ACEARN CSc1c(C#N)c(N)nn1C 96283 168308775 /nfs/dbraw/zinc/30/87/75/168308775.db2.gz BIQAGSSFDBPDNT-UHFFFAOYSA-N 0 0 168.225 0.596 50 30 in-vitro ACEARN CSc1[nH]nc(N)c1C#N 4992715 168313531 /nfs/dbraw/zinc/31/35/31/168313531.db2.gz IUVUVQGOSHLPJV-UHFFFAOYSA-N 0 0 154.198 0.585 50 30 in-vitro ACEARN CSc1nc(C)c(C#N)c(N)n1 76604071 168313717 /nfs/dbraw/zinc/31/37/17/168313717.db2.gz RDUGFVVYQOPZGG-UHFFFAOYSA-N 0 0 180.236 0.961 50 30 in-vitro ACEARN CSc1nc(C)nc(N)c1C#N 1042899 168314049 /nfs/dbraw/zinc/31/40/49/168314049.db2.gz LPSJZNUNABMWIQ-UHFFFAOYSA-N 0 0 180.236 0.961 50 30 ACEARN CSc1nn(C)c(N)c1C#N 4207202 168315705 /nfs/dbraw/zinc/31/57/05/168315705.db2.gz PBHPVIUZRXBSQN-UHFFFAOYSA-N 0 0 168.225 0.596 50 30 in-vitro ACEARN CSc1nccc(C(C=O)=CO)n1 100100782 168316337 /nfs/dbraw/zinc/31/63/37/168316337.db2.gz ARQRGYFOBLEOBL-UHFFFAOYSA-N 0 0 196.231 0.680 50 30 ACEARN CSc1ncc(C#N)c(N)n1 161428 168316608 /nfs/dbraw/zinc/31/66/08/168316608.db2.gz VYDHBDPZNLVELI-UHFFFAOYSA-N 0 0 166.209 0.652 50 30 in-vitro ACEARN CSc1nc[nH]c(=O)c1C#N 57352367 168316627 /nfs/dbraw/zinc/31/66/27/168316627.db2.gz XYTYZNCJKPMHEX-UHFFFAOYSA-N 0 0 167.193 0.776 50 30 ACEARN CSc1nc2ncc(C#N)cn2n1 1400307 168316666 /nfs/dbraw/zinc/31/66/66/168316666.db2.gz HQGOUBGGDDUGKW-UHFFFAOYSA-N 0 0 191.219 0.718 50 30 ACEARN C[C@@H](/C(N)=N\O)n1ccnc1 43516396 168318088 /nfs/dbraw/zinc/31/80/88/168318088.db2.gz DKPHUPIEWFKDPZ-YFKPBYRVSA-N 0 0 154.173 0.191 50 30 in-vitro ACEARN C[C@@H](C#N)CN(C)C 26442952 168319366 /nfs/dbraw/zinc/31/93/66/168319366.db2.gz DVPWXHWDYIFFGG-LURJTMIESA-N 0 0 112.176 0.708 50 30 ACEARN C[C@@H](C#N)CN1CCOCC1 31945910 168319850 /nfs/dbraw/zinc/31/98/50/168319850.db2.gz JXQSZQWKSMYNGQ-QMMMGPOBSA-N 0 0 154.213 0.478 50 30 ACEARN C[C@@H](C#N)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 36080393 168320059 /nfs/dbraw/zinc/32/00/59/168320059.db2.gz GUBUXOUCINMUHV-IUCAKERBSA-N 0 0 196.250 0.943 50 30 ACEARN C[C@@H](C#N)C[N@@H+]1CCC[C@@H](C(=O)[O-])C1 31945837 168320187 /nfs/dbraw/zinc/32/01/87/168320187.db2.gz GUBUXOUCINMUHV-DTWKUNHWSA-N 0 0 196.250 0.943 50 30 ACEARN C[C@@H](C#N)CN(C)S(C)(=O)=O 47952791 168320495 /nfs/dbraw/zinc/32/04/95/168320495.db2.gz RWPXDSCYRZINJJ-LURJTMIESA-N 0 0 176.241 0.037 50 30 ACEARN C[C@@H](C#N)N1CCOCC1 19935102 168321223 /nfs/dbraw/zinc/32/12/23/168321223.db2.gz YRJOBFAKVQTZCE-ZETCQYMHSA-N 0 0 140.186 0.231 50 30 in-vitro ACEARN C[C@@H](C#N)CO 2036050 168321544 /nfs/dbraw/zinc/32/15/44/168321544.db2.gz COZQDNPLORIALF-BYPYZUCNSA-N 0 0 85.106 0.138 50 30 ACEARN C[C@@H](C#N)N(C)C 19935086 168322826 /nfs/dbraw/zinc/32/28/26/168322826.db2.gz GQJKKKULUSFWSC-YFKPBYRVSA-N 0 0 98.149 0.460 50 30 ACEARN C[C@@H](C#N)NC(=O)c1ccoc1 40350460 168323419 /nfs/dbraw/zinc/32/34/19/168323419.db2.gz ZVRGMUIXRGOMNK-LURJTMIESA-N 0 0 164.164 0.921 50 30 ACEARN C[C@@H](C#N)NC1CC1 20177394 168324034 /nfs/dbraw/zinc/32/40/34/168324034.db2.gz UMMIQMAIGBATCS-YFKPBYRVSA-N 0 0 110.160 0.650 50 30 ACEARN C[C@@H](C#N)NC(=O)c1cccnc1 40350483 168324350 /nfs/dbraw/zinc/32/43/50/168324350.db2.gz GYJIISHLTGEIIM-ZETCQYMHSA-N 0 0 175.191 0.723 50 30 ACEARN C[C@@H](C#N)n1cc(N)cn1 43515630 168325287 /nfs/dbraw/zinc/32/52/87/168325287.db2.gz BNTSULKRZJYHHR-YFKPBYRVSA-N 0 0 136.158 0.550 50 30 ACEARN C[C@@H](C(=O)/C=C/N(C)C)n1cncn1 1400703 168325730 /nfs/dbraw/zinc/32/57/30/168325730.db2.gz PCRSVQUKTRFGOK-ZJELKQJVSA-N 0 0 194.238 0.484 50 30 ACEARN C[C@@H](C=O)Cc1ccnn1C 82762951 168330918 /nfs/dbraw/zinc/33/09/18/168330918.db2.gz ACKFOTCTHFASHN-SSDOTTSWSA-N 0 0 152.197 0.798 50 30 in-vitro ACEARN C[C@@H](CC#N)N(C)C[C@@H](C)O 51819981 168332489 /nfs/dbraw/zinc/33/24/89/168332489.db2.gz DYWMGDXLWZTVRY-JGVFFNPUSA-N 0 0 156.229 0.601 50 30 ACEARN C[C@@H](CC#N)N1CCOCC1 48208925 168332880 /nfs/dbraw/zinc/33/28/80/168332880.db2.gz CRQAVGZAKHAIIV-QMMMGPOBSA-N 0 0 154.213 0.621 50 30 ACEARN C[C@@H](O)C#Cc1ccccn1 85089 168386784 /nfs/dbraw/zinc/38/67/84/168386784.db2.gz YDCZRHRXMVIFNH-MRVPVSSYSA-N 0 0 147.177 0.814 50 30 biogenic ACEARN C[C@@H](O)C(C)(C)C#N 83255126 168387815 /nfs/dbraw/zinc/38/78/15/168387815.db2.gz LNDYIZFLFMYMEO-RXMQYKEDSA-N 0 0 113.160 0.917 50 30 in-vitro ACEARN C[C@@H](O)CC#N 2581166 168389360 /nfs/dbraw/zinc/38/93/60/168389360.db2.gz BYJAJQGCMSBKPB-SCSAIBSYSA-N 0 0 85.106 0.281 50 30 in-vitro ACEARN C[C@@H](O)CC#CCN1CCOCC1 19830980 168389439 /nfs/dbraw/zinc/38/94/39/168389439.db2.gz YAOKOEZIJZDOHS-SNVBAGLBSA-N 0 0 183.251 0.093 50 30 ACEARN C[C@@H](O)CN(C)[C@H](C)CC#N 51819982 168391586 /nfs/dbraw/zinc/39/15/86/168391586.db2.gz DYWMGDXLWZTVRY-HTQZYQBOSA-N 0 0 156.229 0.601 50 30 ACEARN C[C@@H](O)CS 5138812 168395882 /nfs/dbraw/zinc/39/58/82/168395882.db2.gz FETFXNFGOYOOSP-GSVOUGTGSA-N 0 0 92.163 0.297 50 30 in-vitro ACEARN C[C@@H](O)[C@@H](C)S 4501355 168397830 /nfs/dbraw/zinc/39/78/30/168397830.db2.gz MJQWABQELVFQJL-QWWZWVQMSA-N 0 0 106.190 0.686 50 30 endogenous,in-man ACEARN C[C@@H]1CO[S@](=O)O1 4803080 168462225 /nfs/dbraw/zinc/46/22/25/168462225.db2.gz SJHAYVFVKRXMKG-WVBDSBKLSA-N 0 0 122.145 0.000 50 30 in-vitro ACEARN C[C@H](C#N)CN(C)S(C)(=O)=O 47952789 168506797 /nfs/dbraw/zinc/50/67/97/168506797.db2.gz RWPXDSCYRZINJJ-ZCFIWIBFSA-N 0 0 176.241 0.037 50 30 ACEARN C[C@H](C#N)C[N@@H+]1CCC[C@H](C(=O)[O-])C1 36080391 168509158 /nfs/dbraw/zinc/50/91/58/168509158.db2.gz GUBUXOUCINMUHV-BDAKNGLRSA-N 0 0 196.250 0.943 50 30 ACEARN C[C@H](C#N)CO 2036049 168509269 /nfs/dbraw/zinc/50/92/69/168509269.db2.gz COZQDNPLORIALF-SCSAIBSYSA-N 0 0 85.106 0.138 50 30 ACEARN C[C@H](C#N)NC(=O)c1cccnc1 40350485 168511984 /nfs/dbraw/zinc/51/19/84/168511984.db2.gz GYJIISHLTGEIIM-SSDOTTSWSA-N 0 0 175.191 0.723 50 30 ACEARN C[C@H](C=O)Cc1ccnn1C 82762950 168518729 /nfs/dbraw/zinc/51/87/29/168518729.db2.gz ACKFOTCTHFASHN-ZETCQYMHSA-N 0 0 152.197 0.798 50 30 in-vitro ACEARN C[C@H](O)[C@@H](C)S 4501354 168583942 /nfs/dbraw/zinc/58/39/42/168583942.db2.gz MJQWABQELVFQJL-IUYQGCFVSA-N 0 0 106.190 0.686 50 30 endogenous,in-man ACEARN C[C@H]1C(=O)Nc2cc(C#N)cn21 39081550 168592791 /nfs/dbraw/zinc/59/27/91/168592791.db2.gz REDXEZJAVOEZAO-YFKPBYRVSA-N 0 0 161.164 0.873 50 30 in-vitro ACEARN C[C@H]1CN(C(=O)CC#N)C[C@@H](C)O1 12339236 168627538 /nfs/dbraw/zinc/62/75/38/168627538.db2.gz MVTWXVWAQWYWIM-OCAPTIKFSA-N 0 0 182.223 0.536 50 30 in-vitro ACEARN C[C@H]1CN(CC#N)C[C@@H](C)O1 12505455 168631583 /nfs/dbraw/zinc/63/15/83/168631583.db2.gz PPVYBUDZLWUTPP-OCAPTIKFSA-N 0 0 154.213 0.619 50 30 in-vitro ACEARN C[C@H]1O[C@@H]1C 1609006 168673019 /nfs/dbraw/zinc/67/30/19/168673019.db2.gz PQXKWPLDPFFDJP-QWWZWVQMSA-N 0 0 72.107 0.794 50 30 ACEARN Cc1cc(=O)[nH]cc1C#N 72223752 168725479 /nfs/dbraw/zinc/72/54/79/168725479.db2.gz PBRZCKJEHNZIPP-UHFFFAOYSA-N 0 0 134.138 0.555 50 30 in-vitro ACEARN Cc1cc(O)c(C#N)c(=S)[nH]1 12250588 168726121 /nfs/dbraw/zinc/72/61/21/168726121.db2.gz LGWAGCNICGNCAI-UHFFFAOYSA-N 0 0 166.205 0.844 50 30 ACEARN Cc1cc(C#N)n(C)n1 2570669 168730621 /nfs/dbraw/zinc/73/06/21/168730621.db2.gz FLBLWIMFXGNWRG-UHFFFAOYSA-N 0 0 121.143 0.600 50 30 in-vitro ACEARN Cc1cc(C)n(C)c(=O)c1C#N 132835 168747220 /nfs/dbraw/zinc/74/72/20/168747220.db2.gz YHNFRZWVZUMYEJ-UHFFFAOYSA-N 0 0 162.192 0.874 50 30 in-vitro ACEARN Cc1cc(C)n(CC/C(N)=N\O)n1 12866837 168747693 /nfs/dbraw/zinc/74/76/93/168747693.db2.gz OQMUWCHCPBAXIF-UHFFFAOYSA-N 0 0 182.227 0.636 50 30 ACEARN Cc1cc(C)n(CC=O)n1 2537473 168747811 /nfs/dbraw/zinc/74/78/11/168747811.db2.gz IQXHMGSFXYBOKQ-UHFFFAOYSA-N 0 0 138.170 0.699 50 30 ACEARN Cc1cc(COS(C)(=O)=O)no1 91305431 168758009 /nfs/dbraw/zinc/75/80/09/168758009.db2.gz JDIWPWGJSKETBA-UHFFFAOYSA-N 0 0 191.208 0.459 50 30 in-vitro ACEARN Cc1cc(Cn2cnc(C#N)n2)no1 48325849 168761568 /nfs/dbraw/zinc/76/15/68/168761568.db2.gz CSAWMCBOHUCNOM-UHFFFAOYSA-N 0 0 189.178 0.495 50 30 ACEARN Cc1cc(N)nc(C#N)c1 104394083 168767393 /nfs/dbraw/zinc/76/73/93/168767393.db2.gz SEOCZPXHZDZDIX-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN Cc1cc2ncc(C#N)c(N)n2n1 1094428 168791793 /nfs/dbraw/zinc/79/17/93/168791793.db2.gz ATXOXIDCIBXBCS-UHFFFAOYSA-N 0 0 173.179 0.492 50 30 in-vitro ACEARN Cc1cc[nH]c(=O)c1C#N 21982047 168793370 /nfs/dbraw/zinc/79/33/70/168793370.db2.gz XSJRLWNOZDULKJ-UHFFFAOYSA-N 0 0 134.138 0.555 50 30 in-vitro ACEARN Cc1ccc(/C=N/NC(N)=S)o1 5236909 168796537 /nfs/dbraw/zinc/79/65/37/168796537.db2.gz RQJRLTWHBACGOZ-RUDMXATFSA-N 0 0 183.236 0.755 50 30 in-vitro ACEARN Cc1cnc(C#N)cn1 2528733 168900217 /nfs/dbraw/zinc/90/02/17/168900217.db2.gz AYMRPLHDHGMXOF-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN Cc1cnc(C#N)nc1 39053285 168900958 /nfs/dbraw/zinc/90/09/58/168900958.db2.gz BRBMDABLYHFXRX-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN Cc1cnc(C/C(N)=N/O)s1 13137804 168903893 /nfs/dbraw/zinc/90/38/93/168903893.db2.gz GCGQRKXWFVMNKB-UHFFFAOYSA-N 0 0 171.225 0.740 50 30 ACEARN Cc1cncc(C#N)n1 71605857 168910936 /nfs/dbraw/zinc/91/09/36/168910936.db2.gz HKXUBMYIEQIRNT-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN Cc1cnn(CC#N)c1 2537501 168915057 /nfs/dbraw/zinc/91/50/57/168915057.db2.gz LRPWERNNRZKVSS-UHFFFAOYSA-N 0 0 121.143 0.715 50 30 ACEARN Cc1[nH]cc(C=N[O-])[nH+]1 255990144 168937346 /nfs/dbraw/zinc/93/73/46/168937346.db2.gz NLJYUXHUESWCOS-UHFFFAOYSA-N 0 0 125.131 0.526 50 30 ACEARN Cc1nc(N)ccc1C#N 19735729 168945116 /nfs/dbraw/zinc/94/51/16/168945116.db2.gz OZAIJUZOQOBQDW-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN Cc1nc(N)nc(C)c1C#N 34159981 168945657 /nfs/dbraw/zinc/94/56/57/168945657.db2.gz ANGZOXLMUQBFLW-UHFFFAOYSA-N 0 0 148.169 0.547 50 30 ACEARN Cc1ncc(C#N)cc1N 38540835 168962545 /nfs/dbraw/zinc/96/25/45/168962545.db2.gz MWTRDJRVPIKZGV-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN Cc1ncc2c(c1/C(N)=N\O)CCC2 72447024 168967479 /nfs/dbraw/zinc/96/74/79/168967479.db2.gz PIIDEYBAVJKBBW-UHFFFAOYSA-N 0 0 191.234 0.973 50 30 ACEARN Cc1nccnc1C#N 33836214 168975486 /nfs/dbraw/zinc/97/54/86/168975486.db2.gz JWZKFUUHTLGIEA-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 ACEARN Cc1nn(C)c(C)c1/C=N/O 100101735 168982016 /nfs/dbraw/zinc/98/20/16/168982016.db2.gz AWXOWWYYKPERBT-XBXARRHUSA-N 0 0 153.185 0.845 50 30 ACEARN Cc1nn(C)c(C)c1C#N 1384967 168982023 /nfs/dbraw/zinc/98/20/23/168982023.db2.gz LLHFZIYFAUWQTM-UHFFFAOYSA-N 0 0 135.170 0.909 50 30 in-vitro ACEARN Cc1nn(CC#N)c(C)c1[N+](=O)[O-] 34925057 168984696 /nfs/dbraw/zinc/98/46/96/168984696.db2.gz XTDIZQSHMYATLU-UHFFFAOYSA-N 0 0 180.167 0.932 50 30 ACEARN Cc1nn(C)cc1/C=N\O 12350118 168985124 /nfs/dbraw/zinc/98/51/24/168985124.db2.gz CPZUWXGVBWUBHZ-CLTKARDFSA-N 0 0 139.158 0.537 50 30 ACEARN Cc1nn(C)cc1C#CC(C)(C)O 4951773 168986220 /nfs/dbraw/zinc/98/62/20/168986220.db2.gz UEVGIDLJSYOSID-UHFFFAOYSA-N 0 0 178.235 0.851 50 30 ACEARN Cc1nnnn1Cc1ccc(C#N)cc1 95412850 168996648 /nfs/dbraw/zinc/99/66/48/168996648.db2.gz ZNIJVEWXOGZWSO-UHFFFAOYSA-N 0 0 199.217 0.902 50 30 ACEARN Cc1noc(C)c1CC/C(N)=N\O 12395545 168999249 /nfs/dbraw/zinc/99/92/49/168999249.db2.gz RGEROPKBPNAKHU-UHFFFAOYSA-N 0 0 183.211 0.970 50 30 ACEARN Cc1noc(N)c1C#N 168736 169001249 /nfs/dbraw/zinc/00/12/49/169001249.db2.gz HWUGKLXAHRZZPN-UHFFFAOYSA-N 0 0 123.115 0.437 50 30 in-vitro ACEARN Cc1nsc(C#N)c1N 104637636 169004250 /nfs/dbraw/zinc/00/42/50/169004250.db2.gz XZDZUCRODSLLGD-UHFFFAOYSA-N 0 0 139.183 0.905 50 30 ACEARN Cc1nsc(N)c1C#N 1414956 169005611 /nfs/dbraw/zinc/00/56/11/169005611.db2.gz PJQFZPWSFDVYIF-UHFFFAOYSA-N 0 0 139.183 0.905 50 30 in-vitro ACEARN Cc1nonc1C#N 4343170 169005817 /nfs/dbraw/zinc/00/58/17/169005817.db2.gz BHBTZHIYPVUJPF-UHFFFAOYSA-N 0 0 109.088 0.250 50 30 ACEARN Cc1oc(N)c(C#N)c1C(=O)N(C)C 501970 169010056 /nfs/dbraw/zinc/01/00/56/169010056.db2.gz YJSIBUMHXGCMTQ-UHFFFAOYSA-N 0 0 193.206 0.744 50 30 ACEARN Cc1ocnc1C#N 83267229 169012069 /nfs/dbraw/zinc/01/20/69/169012069.db2.gz YLZGEAQDTXBPOC-UHFFFAOYSA-N 0 0 108.100 0.855 50 30 in-vitro ACEARN Cc1oncc1C#N 83267233 169014080 /nfs/dbraw/zinc/01/40/80/169014080.db2.gz RJPKYXYLTAIWCT-UHFFFAOYSA-N 0 0 108.100 0.855 50 30 in-vitro ACEARN Cn1c(=O)n(CC#N)c2ccccc21 352567 169029613 /nfs/dbraw/zinc/02/96/13/169029613.db2.gz PUHRXUBGHPMXEK-UHFFFAOYSA-N 0 0 187.202 0.864 50 30 ACEARN Cn1c(C#N)ccc1CO 39078245 169030956 /nfs/dbraw/zinc/03/09/56/169030956.db2.gz HXQHWOAPQICOMX-UHFFFAOYSA-N 0 0 136.154 0.389 50 30 in-vitro ACEARN Cn1c(C#N)c2ccccn2c1=O 238561681 169031405 /nfs/dbraw/zinc/03/14/05/169031405.db2.gz ARSJOSIWEICNAN-UHFFFAOYSA-N 0 0 173.175 0.510 50 30 in-vitro ACEARN Cn1c(C=O)cnc1C#N 95756665 169031458 /nfs/dbraw/zinc/03/14/58/169031458.db2.gz MJSCHMRRKXGSPD-UHFFFAOYSA-N 0 0 135.126 0.104 50 30 ACEARN CN1C(=S)NNC1=CC#N 5730872 169034676 /nfs/dbraw/zinc/03/46/76/169034676.db2.gz HZCRMZYIXZYCGX-UHFFFAOYSA-N 0 0 154.198 0.170 50 30 in-vitro ACEARN Cn1c([N+](=O)[O-])cnc1C#N 36404104 169035679 /nfs/dbraw/zinc/03/56/79/169035679.db2.gz NRIASBGSBPWHER-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 in-vitro ACEARN Cn1cc(C#N)c([N+](=O)[O-])n1 4343605 169035889 /nfs/dbraw/zinc/03/58/89/169035889.db2.gz NJBDBENRPJEIHN-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 ACEARN Cn1cc(C#N)cc1N 39073490 169036010 /nfs/dbraw/zinc/03/60/10/169036010.db2.gz OAZQYILEWTZDER-UHFFFAOYSA-N 0 0 121.143 0.479 50 30 ACEARN Cn1cc(/C=N/O)cn1 2578418 169036338 /nfs/dbraw/zinc/03/63/38/169036338.db2.gz SVDVQHCSIMBKOC-XVNBXDOJSA-N 0 0 125.131 0.228 50 30 in-vitro ACEARN Cn1cc(C(Cl)=NO)cn1 242543457 169036469 /nfs/dbraw/zinc/03/64/69/169036469.db2.gz KAOLPHCUMHDANC-UHFFFAOYSA-N 0 0 159.576 0.795 50 30 ACEARN Cn1cc(C#N)cn1 2537518 169036499 /nfs/dbraw/zinc/03/64/99/169036499.db2.gz NIBQNKBEGIMBSV-UHFFFAOYSA-N 0 0 107.116 0.292 50 30 in-vitro ACEARN Cn1cc(/C=N\O)cn1 100242808 169037103 /nfs/dbraw/zinc/03/71/03/169037103.db2.gz SVDVQHCSIMBKOC-CLTKARDFSA-N 0 0 125.131 0.228 50 30 ACEARN Cn1cc(C#N)ccc1=O 1845712 169037244 /nfs/dbraw/zinc/03/72/44/169037244.db2.gz XICDFLICODYZJE-UHFFFAOYSA-N 0 0 134.138 0.257 50 30 in-vitro ACEARN Cn1cc(CCC#N)cn1 50543661 169038017 /nfs/dbraw/zinc/03/80/17/169038017.db2.gz NUKPJBPVHATVLR-UHFFFAOYSA-N 0 0 135.170 0.876 50 30 ACEARN Cn1cc(C=O)cc1C#N 34241395 169038641 /nfs/dbraw/zinc/03/86/41/169038641.db2.gz CILGDZPSMMRNIB-UHFFFAOYSA-N 0 0 134.138 0.709 50 30 in-vitro ACEARN Cn1cc(CC#N)cn1 36928269 169038940 /nfs/dbraw/zinc/03/89/40/169038940.db2.gz OZAQPNNARZFABP-UHFFFAOYSA-N 0 0 121.143 0.486 50 30 in-vitro ACEARN Cn1cc(Cl)c(C#N)n1 163235 169040387 /nfs/dbraw/zinc/04/03/87/169040387.db2.gz VCGBVTFJVGRBCJ-UHFFFAOYSA-N 0 0 141.561 0.945 50 30 ACEARN Cn1cc2c(c(C#N)c1=O)CCC2 72406667 169043420 /nfs/dbraw/zinc/04/34/20/169043420.db2.gz GECTXWILBDTSRB-UHFFFAOYSA-N 0 0 174.203 0.746 50 30 ACEARN Cn1cc([N+](=O)[O-])c(C#N)n1 1097910 169043492 /nfs/dbraw/zinc/04/34/92/169043492.db2.gz MVTSLZIUHFKPMJ-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 ACEARN Cn1ccc(=O)c(C#N)c1 2031138 169044431 /nfs/dbraw/zinc/04/44/31/169044431.db2.gz VVNHMAOQCMDJHT-UHFFFAOYSA-N 0 0 134.138 0.257 50 30 biogenic ACEARN Cn1ccc(C#N)n1 2565746 169045234 /nfs/dbraw/zinc/04/52/34/169045234.db2.gz UOQLZFAAFSUXFE-UHFFFAOYSA-N 0 0 107.116 0.292 50 30 ACEARN Cn1ccc(C#N)c1 39275160 169045338 /nfs/dbraw/zinc/04/53/38/169045338.db2.gz VZSLEHOZJCZYJD-UHFFFAOYSA-N 0 0 106.128 0.897 50 30 in-vitro ACEARN Cn1ccc(CC#N)n1 72209535 169045352 /nfs/dbraw/zinc/04/53/52/169045352.db2.gz FCZKETPZEHWCAI-UHFFFAOYSA-N 0 0 121.143 0.486 50 30 ACEARN Cn1ccc(C(=O)NCC#N)c1 82522598 169045368 /nfs/dbraw/zinc/04/53/68/169045368.db2.gz CKJBNGJSUSLNTM-UHFFFAOYSA-N 0 0 163.180 0.278 50 30 ACEARN Cn1ccc(C#N)cc1=O 38324752 169045800 /nfs/dbraw/zinc/04/58/00/169045800.db2.gz KTFKAUVXDUNFOB-UHFFFAOYSA-N 0 0 134.138 0.257 50 30 in-vitro ACEARN Cn1ccc2c(C#N)ncnc21 238550650 169045945 /nfs/dbraw/zinc/04/59/45/169045945.db2.gz LWSJWBGIMGQQSL-UHFFFAOYSA-N 0 0 158.164 0.840 50 30 ACEARN Cn1ccc(NC(=O)CC#N)n1 37654068 169046737 /nfs/dbraw/zinc/04/67/37/169046737.db2.gz OBGWZHDAPARIID-UHFFFAOYSA-N 0 0 164.168 0.272 50 30 in-vitro ACEARN Cn1cccc(C#N)c1=O 1733152 169047399 /nfs/dbraw/zinc/04/73/99/169047399.db2.gz FGNXJXOLWUDCCB-UHFFFAOYSA-N 0 0 134.138 0.257 50 30 ACEARN Cn1cccc1CN=NC(N)=S 13571688 169047759 /nfs/dbraw/zinc/04/77/59/169047759.db2.gz SUSIQENTYZSKAW-WEVVVXLNSA-N 0 0 182.252 0.604 50 30 ACEARN Cn1cccc1C#N 2584072 169048484 /nfs/dbraw/zinc/04/84/84/169048484.db2.gz JRQSGIQEBOZPHK-UHFFFAOYSA-N 0 0 106.128 0.897 50 30 in-vitro ACEARN Cn1ccc2cnc(C#N)nc21 238552154 169048531 /nfs/dbraw/zinc/04/85/31/169048531.db2.gz SXSNODQCHOUZIL-UHFFFAOYSA-N 0 0 158.164 0.840 50 30 ACEARN Cn1cccc1/C(N)=N/O 39078563 169048647 /nfs/dbraw/zinc/04/86/47/169048647.db2.gz LSOIQVCHWAYWHE-UHFFFAOYSA-N 0 0 139.158 0.120 50 30 in-vitro ACEARN Cn1cccc1/C=N/O 17021793 169048708 /nfs/dbraw/zinc/04/87/08/169048708.db2.gz IUPMPNSDKOHWPJ-FNORWQNLSA-N 0 0 124.143 0.833 50 30 in-vitro ACEARN Cn1ccn2ncc(C#N)c12 42383988 169049842 /nfs/dbraw/zinc/04/98/42/169049842.db2.gz OKRHNDXHPCRASP-UHFFFAOYSA-N 0 0 146.153 0.544 50 30 in-vitro ACEARN Cn1ccnc1C#N 40539519 169051356 /nfs/dbraw/zinc/05/13/56/169051356.db2.gz VUHMRVLSRIYKKU-UHFFFAOYSA-N 0 0 107.116 0.292 50 30 in-vitro ACEARN Cn1ccnc1C(=O)CC#N 79106052 169052359 /nfs/dbraw/zinc/05/23/59/169052359.db2.gz AFFSAWQIHUVQLU-UHFFFAOYSA-N 0 0 149.153 0.516 50 30 in-vitro ACEARN Cn1ccnc1CC#N 331886 169052754 /nfs/dbraw/zinc/05/27/54/169052754.db2.gz FCQJYRPVEODPHA-UHFFFAOYSA-N 0 0 121.143 0.486 50 30 in-vitro ACEARN Cn1cnc(C#N)c1 4262658 169053962 /nfs/dbraw/zinc/05/39/62/169053962.db2.gz LAKVILSENFFPRR-UHFFFAOYSA-N 0 0 107.116 0.292 50 30 in-vitro ACEARN Cn1cnc(C#N)c1C#N 2380641 169054585 /nfs/dbraw/zinc/05/45/85/169054585.db2.gz SUOVGHDPXJUFME-UHFFFAOYSA-N 0 0 132.126 0.163 50 30 in-vitro ACEARN Cn1cnc(CC#N)c1 14516319 169054881 /nfs/dbraw/zinc/05/48/81/169054881.db2.gz AKRPAXQMAVWPSU-UHFFFAOYSA-N 0 0 121.143 0.486 50 30 ACEARN Cn1cnc2cc(/C=N/O)cnc21 95932886 169055462 /nfs/dbraw/zinc/05/54/62/169055462.db2.gz OMVHYSROYRLNAZ-NYYWCZLTSA-N 0 0 176.179 0.776 50 30 in-vitro ACEARN Cn1cnc2cc(C#CCO)cnc21 38534110 169055487 /nfs/dbraw/zinc/05/54/87/169055487.db2.gz NREKAEVUMVTRPE-UHFFFAOYSA-N 0 0 187.202 0.312 50 30 in-vitro ACEARN Cn1cnc([N+](=O)[O-])c1C#N 15858182 169056302 /nfs/dbraw/zinc/05/63/02/169056302.db2.gz LXXDMPXVEZYDCI-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 in-vitro ACEARN Cn1cnc2cc(C#N)cnc21 38534109 169056520 /nfs/dbraw/zinc/05/65/20/169056520.db2.gz SRIALOFVTNQJFU-UHFFFAOYSA-N 0 0 158.164 0.840 50 30 in-vitro ACEARN Cn1cncc1/C=N/O 101021745 169057814 /nfs/dbraw/zinc/05/78/14/169057814.db2.gz QQRRNIGCGJGYHL-XVNBXDOJSA-N 0 0 125.131 0.228 50 30 ACEARN Cn1cncc1CC#N 330926 169057899 /nfs/dbraw/zinc/05/78/99/169057899.db2.gz PZMMOAYLVDGGJQ-UHFFFAOYSA-N 0 0 121.143 0.486 50 30 in-vitro ACEARN C[S@@](=O)C(C)(C)C#N 136286917 343978988 /nfs/dbraw/zinc/97/89/88/343978988.db2.gz YZZXHIULTSZKHA-QMMMGPOBSA-N 0 0 131.200 0.667 50 30 ACEARN Cn1cncc1C#N 4262654 169058693 /nfs/dbraw/zinc/05/86/93/169058693.db2.gz VRBIIAGKRWHJQE-UHFFFAOYSA-N 0 0 107.116 0.292 50 30 in-vitro ACEARN Cn1nc(C#N)c2cccnc21 200220382 169059497 /nfs/dbraw/zinc/05/94/97/169059497.db2.gz QCDPQXVFZVSJJH-UHFFFAOYSA-N 0 0 158.164 0.840 50 30 ACEARN Cn1nc(Br)nc1C#N 71372421 169059501 /nfs/dbraw/zinc/05/95/01/169059501.db2.gz SADMJXPDCHSGRM-UHFFFAOYSA-N 0 0 187.000 0.449 50 30 in-vitro ACEARN Cn1nc(C#N)cc1[N+](=O)[O-] 72209481 169059937 /nfs/dbraw/zinc/05/99/37/169059937.db2.gz NYDYRJCDFQRWNG-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 ACEARN Cn1nc(C(C)(C)C)cc1/C(N)=N/O 91695982 169061159 /nfs/dbraw/zinc/06/11/59/169061159.db2.gz JZMGAOKPBFKAGS-UHFFFAOYSA-N 0 0 196.254 0.812 50 30 ACEARN Cn1ncc(C#N)c1C=O 19053515 169062440 /nfs/dbraw/zinc/06/24/40/169062440.db2.gz VADZNOQCWWTFLI-UHFFFAOYSA-N 0 0 135.126 0.104 50 30 ACEARN Cn1ncc(C#N)c1Cl 34214169 169063163 /nfs/dbraw/zinc/06/31/63/169063163.db2.gz ALYKYQFBPPPPMI-UHFFFAOYSA-N 0 0 141.561 0.945 50 30 in-vitro ACEARN Cn1nc([N+](=O)[O-])cc1C#N 72334131 169063251 /nfs/dbraw/zinc/06/32/51/169063251.db2.gz NROJKIMPBOEHMA-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 ACEARN Cn1nc([N+](=O)[O-])cc1CC#N 72209548 169063979 /nfs/dbraw/zinc/06/39/79/169063979.db2.gz XAKKZGDNWLSKKN-UHFFFAOYSA-N 0 0 166.140 0.394 50 30 ACEARN Cn1ncc([N+](=O)[O-])c1C#N 1515828 169064455 /nfs/dbraw/zinc/06/44/55/169064455.db2.gz VNQXHRFFZAPFJI-UHFFFAOYSA-N 0 0 152.113 0.200 50 30 ACEARN Cn1ncc(Cl)c1C#N 22637486 169064743 /nfs/dbraw/zinc/06/47/43/169064743.db2.gz FBMAFRIJNWALQP-UHFFFAOYSA-N 0 0 141.561 0.945 50 30 ACEARN Cn1ncc2cc(C#N)cnc21 35323037 169066097 /nfs/dbraw/zinc/06/60/97/169066097.db2.gz BFPMVMVRDDHKCN-UHFFFAOYSA-N 0 0 158.164 0.840 50 30 in-vitro ACEARN Cn1ncc2c1CCC/C2=N\O 100271814 169066164 /nfs/dbraw/zinc/06/61/64/169066164.db2.gz IBBXMUQUVIMWQT-JXMROGBWSA-N 0 0 165.196 0.935 50 30 ACEARN Cn1sc(Cl)c(C#N)c1=O 181971 169069028 /nfs/dbraw/zinc/06/90/28/169069028.db2.gz NYBVCFOXOAYRBC-UHFFFAOYSA-N 0 0 174.612 0.972 50 30 ACEARN Cn1nnc2cc(C#N)c(C#N)cc21 4771003 169069216 /nfs/dbraw/zinc/06/92/16/169069216.db2.gz XHOUXNCHEMZSQG-UHFFFAOYSA-N 0 0 183.174 0.712 50 30 ACEARN Cn1nnc2cc(C#N)ccc21 20159615 169070282 /nfs/dbraw/zinc/07/02/82/169070282.db2.gz ROIYELGCEZSLTK-UHFFFAOYSA-N 0 0 158.164 0.840 50 30 in-vitro ACEARN FC(F)(F)COC[C@@H]1CO1 14982782 169070942 /nfs/dbraw/zinc/07/09/42/169070942.db2.gz BOORGFXBMIIZHP-SCSAIBSYSA-N 0 0 156.103 0.964 50 30 in-vitro ACEARN FC(F)(F)COC[C@H]1CO1 14982784 169071725 /nfs/dbraw/zinc/07/17/25/169071725.db2.gz BOORGFXBMIIZHP-BYPYZUCNSA-N 0 0 156.103 0.964 50 30 in-vitro ACEARN FC(F)(F)[C@@H]1CO1 4290171 169072625 /nfs/dbraw/zinc/07/26/25/169072625.db2.gz AQZRARFZZMGLHL-REOHCLBHSA-N 0 0 112.050 0.948 50 30 in-vitro ACEARN FC(F)(F)[C@H]1CO1 2532686 169072798 /nfs/dbraw/zinc/07/27/98/169072798.db2.gz AQZRARFZZMGLHL-UWTATZPHSA-N 0 0 112.050 0.948 50 30 in-vitro ACEARN FC[C@@H]1CO1 2040422 169078558 /nfs/dbraw/zinc/07/85/58/169078558.db2.gz OIFAHDAXIUURLN-GSVOUGTGSA-N 0 0 76.070 0.355 50 30 ACEARN FC[C@H]1CO1 1577574 169079771 /nfs/dbraw/zinc/07/97/71/169079771.db2.gz OIFAHDAXIUURLN-VKHMYHEASA-N 0 0 76.070 0.355 50 30 ACEARN N#CC#CC#N 2039983 169090728 /nfs/dbraw/zinc/09/07/28/169090728.db2.gz ZEHZNAXXOOYTJM-UHFFFAOYSA-N 0 0 76.058 0.037 50 30 ACEARN N#C/N=C(\N)c1ccccn1 43769341 169090829 /nfs/dbraw/zinc/09/08/29/169090829.db2.gz HMQYOLLIJRIQNB-UHFFFAOYSA-N 0 0 146.153 0.268 50 30 ACEARN N#CNC1=NCCCC1 4106190 169090866 /nfs/dbraw/zinc/09/08/66/169090866.db2.gz IBGVRGOSGHSTKP-UHFFFAOYSA-N 0 0 123.159 0.639 50 30 ACEARN N#CNC(=N)c1ccncc1 16123684 169091049 /nfs/dbraw/zinc/09/10/49/169091049.db2.gz CVKYVZBBRAKHPE-UHFFFAOYSA-N 0 0 146.153 0.268 50 30 in-vitro ACEARN N#C/N=C1\CCCCCN1CC(N)=O 13111994 169091052 /nfs/dbraw/zinc/09/10/52/169091052.db2.gz JUNGIIRDJZOEDT-FMIVXFBMSA-N 0 0 194.238 0.227 50 30 ACEARN N#CNC1=NCCS1 14982514 169091292 /nfs/dbraw/zinc/09/12/92/169091292.db2.gz WTUAWWLVVCGTRG-UHFFFAOYSA-N 0 0 127.172 0.160 50 30 in-vitro ACEARN N#CNC(=N)c1cccnc1 22995892 169091320 /nfs/dbraw/zinc/09/13/20/169091320.db2.gz AKRJDDPVSSPCSI-UHFFFAOYSA-N 0 0 146.153 0.268 50 30 in-vitro ACEARN N#CNC(=N)C1CC1 58836584 169091354 /nfs/dbraw/zinc/09/13/54/169091354.db2.gz YMNZYWAFGJXJIV-UHFFFAOYSA-N 0 0 109.132 0.235 50 30 ACEARN N#CNC(=N)c1cccc(C#N)c1 43769339 169091466 /nfs/dbraw/zinc/09/14/66/169091466.db2.gz ORBKWDZWTRXRDU-UHFFFAOYSA-N 0 0 170.175 0.745 50 30 ACEARN N#CNC(=N)c1ccccc1 15889046 169091594 /nfs/dbraw/zinc/09/15/94/169091594.db2.gz JEWFJQWVHWGHOQ-UHFFFAOYSA-N 0 0 145.165 0.873 50 30 in-vitro ACEARN N#CNC(=N)c1cccc([N+](=O)[O-])c1 95704718 169091683 /nfs/dbraw/zinc/09/16/83/169091683.db2.gz OSXKDUNXJAEQQH-UHFFFAOYSA-N 0 0 190.162 0.781 50 30 ACEARN N#C/N=C1\NCCCS1 8764084 169091730 /nfs/dbraw/zinc/09/17/30/169091730.db2.gz CSMDWBLKVHJMIB-UHFFFAOYSA-N 0 0 141.199 0.550 50 30 ACEARN N#CNC(=N)c1ccco1 47218711 169091753 /nfs/dbraw/zinc/09/17/53/169091753.db2.gz NWORGVPEQMZWGD-UHFFFAOYSA-N 0 0 135.126 0.466 50 30 ACEARN N#CCC(=O)NC1CC1 2759098 169092337 /nfs/dbraw/zinc/09/23/37/169092337.db2.gz RDHCFMIWCSJGJM-UHFFFAOYSA-N 0 0 124.143 0.179 50 30 in-vitro ACEARN N#CCC(=O)N1CCCC1 159743 169092387 /nfs/dbraw/zinc/09/23/87/169092387.db2.gz VEUDVNNBYYRZBV-UHFFFAOYSA-N 0 0 138.170 0.522 50 30 in-vitro ACEARN N#CC1CC2(CO2)C1 34742503 169092549 /nfs/dbraw/zinc/09/25/49/169092549.db2.gz RJMBUEBVWQOCAV-UHFFFAOYSA-N 0 0 109.128 0.689 50 30 ACEARN N#CCC(=O)N1CCSCC1 90920 169092651 /nfs/dbraw/zinc/09/26/51/169092651.db2.gz ZRIDVVUGSOESLV-UHFFFAOYSA-N 0 0 170.237 0.475 50 30 in-vitro ACEARN N#CC1CC1 1690063 169092692 /nfs/dbraw/zinc/09/26/92/169092692.db2.gz AUQDITHEDVOTCU-UHFFFAOYSA-N 0 0 67.091 0.920 50 30 in-vitro ACEARN N#CCC(=O)C1CC1 2599194 169092734 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/nfs/dbraw/zinc/09/32/93/169093293.db2.gz MSAGLWTVMUDVDT-UHFFFAOYSA-N 0 0 95.101 0.489 50 30 in-vitro ACEARN N#CCC(=O)N1CCCCC1 74125 169093318 /nfs/dbraw/zinc/09/33/18/169093318.db2.gz ANLQHFYDQPMDJY-UHFFFAOYSA-N 0 0 152.197 0.913 50 30 in-vitro ACEARN N#CC1CCN(C=O)CC1 44831813 169093342 /nfs/dbraw/zinc/09/33/42/169093342.db2.gz RDFHUTHHICVVKZ-UHFFFAOYSA-N 0 0 138.170 0.378 50 30 in-vitro ACEARN N#CC1CC(O)C1 82046823 169093478 /nfs/dbraw/zinc/09/34/78/169093478.db2.gz MMJQJSQOTGZCHX-UHFFFAOYSA-N 0 0 97.117 0.281 50 30 in-vitro ACEARN N#CCC(=O)NC[C@H]1CCCO1 3885162 169093756 /nfs/dbraw/zinc/09/37/56/169093756.db2.gz WQPYFXKRRMIJFM-SSDOTTSWSA-N 0 0 168.196 0.195 50 30 in-vitro ACEARN N#CCC(=O)NC[C@@H]1CCCO1 143842 169093781 /nfs/dbraw/zinc/09/37/81/169093781.db2.gz WQPYFXKRRMIJFM-ZETCQYMHSA-N 0 0 168.196 0.195 50 30 in-vitro ACEARN N#CCCn1ccc(=O)cc1 5521924 169094574 /nfs/dbraw/zinc/09/45/74/169094574.db2.gz IRPPSEGQSVCBNT-UHFFFAOYSA-N 0 0 148.165 0.762 50 30 ACEARN N#CCCn1nccn1 12505453 169095264 /nfs/dbraw/zinc/09/52/64/169095264.db2.gz IHKCPSCMGQIIOH-UHFFFAOYSA-N 0 0 122.131 0.192 50 30 in-vitro ACEARN N#CCC[C@H]1CCS(=O)(=O)C1 61997371 169095463 /nfs/dbraw/zinc/09/54/63/169095463.db2.gz LMAWPJCNEWQHMJ-ZETCQYMHSA-N 0 0 173.237 0.725 50 30 ACEARN N#CCCn1cccn1 2584631 169095468 /nfs/dbraw/zinc/09/54/68/169095468.db2.gz SJXLTSDYZRWRQH-UHFFFAOYSA-N 0 0 121.143 0.797 50 30 ACEARN N#CCCn1ncc(C#N)c1N 1579725 169095488 /nfs/dbraw/zinc/09/54/88/169095488.db2.gz CCTAOBOPHUBPFD-UHFFFAOYSA-N 0 0 161.168 0.251 50 30 in-vitro ACEARN N#CCCn1ccccc1=O 1606328 169095492 /nfs/dbraw/zinc/09/54/92/169095492.db2.gz MJTBYZQWCCOBSJ-UHFFFAOYSA-N 0 0 148.165 0.762 50 30 ACEARN N#CCCc1cn[nH]c1 72209616 169095524 /nfs/dbraw/zinc/09/55/24/169095524.db2.gz YSOLKHYBNNQOSQ-UHFFFAOYSA-N 0 0 121.143 0.866 50 30 ACEARN N#CCCn1ccnn1 12505475 169095555 /nfs/dbraw/zinc/09/55/55/169095555.db2.gz MBRAVVAPGNQSAJ-UHFFFAOYSA-N 0 0 122.131 0.192 50 30 in-vitro ACEARN N#CCCn1cc([N+](=O)[O-])cn1 2388604 169095613 /nfs/dbraw/zinc/09/56/13/169095613.db2.gz AVGYTRKUYWYTNV-UHFFFAOYSA-N 0 0 166.140 0.705 50 30 in-vitro ACEARN N#CCCn1cncn1 12505747 169095649 /nfs/dbraw/zinc/09/56/49/169095649.db2.gz FSRNFKKSRMNQDG-UHFFFAOYSA-N 0 0 122.131 0.192 50 30 in-vitro ACEARN N#CCCn1nc2c(c1N)CCC2 1713354 169095655 /nfs/dbraw/zinc/09/56/55/169095655.db2.gz XGKBJTZXDKBXEU-UHFFFAOYSA-N 0 0 176.223 0.868 50 30 in-vitro ACEARN N#CCCn1cnc(Cl)n1 72323994 169095675 /nfs/dbraw/zinc/09/56/75/169095675.db2.gz XVCWQCINOBGNJK-UHFFFAOYSA-N 0 0 156.576 0.845 50 30 ACEARN N#CCCn1cnnc1 39073555 169095790 /nfs/dbraw/zinc/09/57/90/169095790.db2.gz MOKGNYIFXCBOON-UHFFFAOYSA-N 0 0 122.131 0.192 50 30 ACEARN N#CCC[C@@H]1CCS(=O)(=O)C1 61997370 169095839 /nfs/dbraw/zinc/09/58/39/169095839.db2.gz LMAWPJCNEWQHMJ-SSDOTTSWSA-N 0 0 173.237 0.725 50 30 ACEARN N#CCCn1ccc(N)n1 39190034 169095871 /nfs/dbraw/zinc/09/58/71/169095871.db2.gz MHMTZDHAMDKMIJ-UHFFFAOYSA-N 0 0 136.158 0.379 50 30 in-vitro ACEARN N#CCCn1ccc([N+](=O)[O-])n1 26547493 169096034 /nfs/dbraw/zinc/09/60/34/169096034.db2.gz UCIMSXFQJXRPGJ-UHFFFAOYSA-N 0 0 166.140 0.705 50 30 in-vitro ACEARN N#CCCn1ccnc1 2387555 169096066 /nfs/dbraw/zinc/09/60/66/169096066.db2.gz XEQIISVRKIKCLQ-UHFFFAOYSA-N 0 0 121.143 0.797 50 30 in-vitro ACEARN N#CCN1CCCCC1 19506268 169096224 /nfs/dbraw/zinc/09/62/24/169096224.db2.gz CLVBVRODHJFTGF-UHFFFAOYSA-N 0 0 124.187 0.996 50 30 in-vitro ACEARN N#CCN1CCSCC1 19851760 169096254 /nfs/dbraw/zinc/09/62/54/169096254.db2.gz GRFZMNDHVADAFL-UHFFFAOYSA-N 0 0 142.227 0.559 50 30 in-vitro ACEARN N#CCNC(=O)COc1ccccc1 5737565 169096304 /nfs/dbraw/zinc/09/63/04/169096304.db2.gz CJYZTSXSBXDUFS-UHFFFAOYSA-N 0 0 190.202 0.705 50 30 ACEARN N#CCN1CCC[C@H](CO)C1 35151487 169096387 /nfs/dbraw/zinc/09/63/87/169096387.db2.gz HGNOOPUXZAESBO-QMMMGPOBSA-N 0 0 154.213 0.214 50 30 ACEARN N#CCN1C(=O)c2ccccc2C1=O 97021 169096445 /nfs/dbraw/zinc/09/64/45/169096445.db2.gz KJTIDLYAIIARFO-UHFFFAOYSA-N 0 0 186.170 0.806 50 30 in-vitro ACEARN N#CCN1CCC1 108279733 169096492 /nfs/dbraw/zinc/09/64/92/169096492.db2.gz SYJAYUXUKHRBID-UHFFFAOYSA-N 0 0 96.133 0.216 50 30 ACEARN N#CCN1CCC(=O)CC1 19482657 169096595 /nfs/dbraw/zinc/09/65/95/169096595.db2.gz YTWDXILKGPTDNE-UHFFFAOYSA-N 0 0 138.170 0.175 50 30 in-vitro ACEARN N#CCN1CCC/C1=C\[N+](=O)[O-] 12343395 169096737 /nfs/dbraw/zinc/09/67/37/169096737.db2.gz UUBCVVUIZRGQQU-VOTSOKGWSA-N 0 0 167.168 0.724 50 30 ACEARN N#CCN1CCC[C@@H](CO)C1 35151489 169097083 /nfs/dbraw/zinc/09/70/83/169097083.db2.gz HGNOOPUXZAESBO-MRVPVSSYSA-N 0 0 154.213 0.214 50 30 ACEARN N#CCN1CCCC1 19488582 169097209 /nfs/dbraw/zinc/09/72/09/169097209.db2.gz NPRYXVXVLCYBNS-UHFFFAOYSA-N 0 0 110.160 0.606 50 30 in-vitro ACEARN N#CCN1CCC/C1=C/[N+](=O)[O-] 31969688 169097407 /nfs/dbraw/zinc/09/74/07/169097407.db2.gz UUBCVVUIZRGQQU-SREVYHEPSA-N 0 0 167.168 0.724 50 30 ACEARN N#CCN=S1(=O)CCCC1 299805471 169097628 /nfs/dbraw/zinc/09/76/28/169097628.db2.gz PMCAALXWRQCXMF-UHFFFAOYSA-N 0 0 158.226 0.772 50 30 ACEARN 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/nfs/dbraw/zinc/12/89/09/169128909.db2.gz WCFLBCQUEZKJJD-UHFFFAOYSA-N 0 0 108.100 0.733 50 30 ACEARN N#Cc1cnc(N)s1 8698529 169128915 /nfs/dbraw/zinc/12/89/15/169128915.db2.gz YJTBHWXNEMGNDC-UHFFFAOYSA-N 0 0 125.156 0.597 50 30 in-vitro ACEARN N#Cc1cnc2c[nH]nc2c1 96321072 169128919 /nfs/dbraw/zinc/12/89/19/169128919.db2.gz MDFHVGAGWJTLEI-UHFFFAOYSA-N 0 0 144.137 0.830 50 30 ACEARN N#Cc1cnc2ccccn2c1=N 4476842 169128946 /nfs/dbraw/zinc/12/89/46/169128946.db2.gz KMWAQVDAPTVHQR-UHFFFAOYSA-N 0 0 170.175 0.685 50 30 ACEARN N#Cc1cncc(C=O)c1 21984989 169128952 /nfs/dbraw/zinc/12/89/52/169128952.db2.gz RWPAJIVRGSWZAB-UHFFFAOYSA-N 0 0 132.122 0.766 50 30 ACEARN N#Cc1cnc2c(c1)CC(=O)N2 44713373 169128976 /nfs/dbraw/zinc/12/89/76/169128976.db2.gz JYTNXNRPQFUGOF-UHFFFAOYSA-N 0 0 159.148 0.448 50 30 in-vitro ACEARN N#Cc1cnc(NC2CC2)nc1N 19796932 169129104 /nfs/dbraw/zinc/12/91/04/169129104.db2.gz STGGQDKQHAEFFC-UHFFFAOYSA-N 0 0 175.195 0.505 50 30 ACEARN N#Cc1cnc2[nH]cnc2c1 8417966 169129116 /nfs/dbraw/zinc/12/91/16/169129116.db2.gz OZYNGTUTZIFTBW-UHFFFAOYSA-N 0 0 144.137 0.830 50 30 ACEARN N#Cc1cnc(C(F)(F)F)nc1N 20272681 169129126 /nfs/dbraw/zinc/12/91/26/169129126.db2.gz RRFXQMOBTKMHNK-UHFFFAOYSA-N 0 0 188.112 0.949 50 30 ACEARN N#Cc1cnc2c(C#N)cnn2c1N 126529 169129178 /nfs/dbraw/zinc/12/91/78/169129178.db2.gz NXEKAPRNZKNMOD-UHFFFAOYSA-N 0 0 184.162 0.055 50 30 ACEARN N#Cc1ccsc1S(N)(=O)=O 34258258 169129225 /nfs/dbraw/zinc/12/92/25/169129225.db2.gz RYEQHLWTMWWUIX-UHFFFAOYSA-N 0 0 188.233 0.267 50 30 ACEARN N#Cc1cnc2ccnn2c1N 100105024 169129298 /nfs/dbraw/zinc/12/92/98/169129298.db2.gz XBKLUCYMMSKAEI-UHFFFAOYSA-N 0 0 159.152 0.183 50 30 ACEARN N#Cc1cnc2nccn2c1 98108467 169129336 /nfs/dbraw/zinc/12/93/36/169129336.db2.gz LSUUUIRODBRUQR-UHFFFAOYSA-N 0 0 144.137 0.601 50 30 in-vitro ACEARN N#Cc1cnc(OCC(F)F)cn1 96300650 169129362 /nfs/dbraw/zinc/12/93/62/169129362.db2.gz OHDOCUCIEABPIN-UHFFFAOYSA-N 0 0 185.133 0.992 50 30 in-vitro ACEARN N#Cc1cncc(C#N)c1 332342 169129368 /nfs/dbraw/zinc/12/93/68/169129368.db2.gz UHPIOPMELXIDLL-UHFFFAOYSA-N 0 0 129.122 0.825 50 30 ACEARN N#Cc1cnc2ccnn2c1 98108466 169129510 /nfs/dbraw/zinc/12/95/10/169129510.db2.gz CAJZIMCVNPNPSW-UHFFFAOYSA-N 0 0 144.137 0.601 50 30 in-vitro ACEARN N#Cc1cocn1 36533545 169129918 /nfs/dbraw/zinc/12/99/18/169129918.db2.gz UEEBKQWDBWDPKD-UHFFFAOYSA-N 0 0 94.073 0.546 50 30 in-vitro ACEARN N#Cc1n[nH]c(=O)c2ccccc12 96191833 169129920 /nfs/dbraw/zinc/12/99/20/169129920.db2.gz GROAJMVNMAXXRM-UHFFFAOYSA-N 0 0 171.159 0.795 50 30 ACEARN N#Cc1cncnc1 8698486 169130050 /nfs/dbraw/zinc/13/00/50/169130050.db2.gz XVIAPHVAGFEFFN-UHFFFAOYSA-N 0 0 105.100 0.348 50 30 in-vitro ACEARN N#Cc1cnn(-c2ncccn2)c1N 8715166 169130052 /nfs/dbraw/zinc/13/00/52/169130052.db2.gz SIEFZVDTJZTHPL-UHFFFAOYSA-N 0 0 186.178 0.116 50 30 in-vitro ACEARN N#Cc1c[nH]cc2ncnc1-2 89203344 169130150 /nfs/dbraw/zinc/13/01/50/169130150.db2.gz AXYVPDVEYSWSAC-UHFFFAOYSA-N 0 0 144.137 0.830 50 30 ACEARN N#Cc1cnn(-c2ccccc2N)c1N 20283503 169130157 /nfs/dbraw/zinc/13/01/57/169130157.db2.gz MEIWOGPEWDAUKA-UHFFFAOYSA-N 0 0 199.217 0.908 50 30 in-vitro ACEARN N#Cc1cnn(CC(F)(F)F)c1N 2582027 169130182 /nfs/dbraw/zinc/13/01/82/169130182.db2.gz UXWUCQWZFVTTEN-UHFFFAOYSA-N 0 0 190.128 0.899 50 30 ACEARN N#Cc1cnc[nH]c1=O 2382604 169130205 /nfs/dbraw/zinc/13/02/05/169130205.db2.gz SVOQOFSQLVVHKQ-UHFFFAOYSA-N 0 0 121.099 0.054 50 30 in-vitro ACEARN N#Cc1cnsc1N 95643085 169130221 /nfs/dbraw/zinc/13/02/21/169130221.db2.gz FPERFRLFGKKUDQ-UHFFFAOYSA-N 0 0 125.156 0.597 50 30 in-vitro ACEARN N#Cc1cncc(O)c1 34537671 169130248 /nfs/dbraw/zinc/13/02/48/169130248.db2.gz KAXIYYPIORYZLB-UHFFFAOYSA-N 0 0 120.111 0.659 50 30 in-vitro ACEARN N#Cc1cnn(-c2ccccn2)c1N 11851253 169130253 /nfs/dbraw/zinc/13/02/53/169130253.db2.gz GFILBPUBXBGRHW-UHFFFAOYSA-N 0 0 185.190 0.721 50 30 in-vitro ACEARN N#Cc1csc(N)n1 12320990 169130257 /nfs/dbraw/zinc/13/02/57/169130257.db2.gz YWADAVLEEDKKHR-UHFFFAOYSA-N 0 0 125.156 0.597 50 30 ACEARN N#Cc1cnccn1 164542 169130264 /nfs/dbraw/zinc/13/02/64/169130264.db2.gz PMSVVUSIPKHUMT-UHFFFAOYSA-N 0 0 105.100 0.348 50 30 in-vitro ACEARN N#Cc1conc1N 4289162 169130292 /nfs/dbraw/zinc/13/02/92/169130292.db2.gz LNFYBZNMQYBIIN-UHFFFAOYSA-N 0 0 109.088 0.128 50 30 in-vitro ACEARN N#Cc1cnn(-c2ccc(N)cc2)c1N 12480868 169130340 /nfs/dbraw/zinc/13/03/40/169130340.db2.gz YXXUVSBXKHJNKU-UHFFFAOYSA-N 0 0 199.217 0.908 50 30 in-vitro ACEARN N#Cc1cnn(C2CCOCC2)c1N 33358851 169130345 /nfs/dbraw/zinc/13/03/45/169130345.db2.gz UMPNYNSSLRKJHT-UHFFFAOYSA-N 0 0 192.222 0.688 50 30 in-vitro ACEARN N#Cc1csc(C=O)n1 39134653 169130358 /nfs/dbraw/zinc/13/03/58/169130358.db2.gz XRSRQCHHXRLPRU-UHFFFAOYSA-N 0 0 138.151 0.827 50 30 in-vitro ACEARN N#Cc1cncc(F)n1 96308633 169130385 /nfs/dbraw/zinc/13/03/85/169130385.db2.gz IPCWXWVPLCJMJQ-UHFFFAOYSA-N 0 0 123.090 0.487 50 30 ACEARN N#Cc1cnoc1 2564763 169130400 /nfs/dbraw/zinc/13/04/00/169130400.db2.gz ONJYXAHBSGPICV-UHFFFAOYSA-N 0 0 94.073 0.546 50 30 in-vitro ACEARN N#Cc1cncc([N+](=O)[O-])c1 199137449 169130442 /nfs/dbraw/zinc/13/04/42/169130442.db2.gz XKPXFRMYMCOVJN-UHFFFAOYSA-N 0 0 149.109 0.861 50 30 ACEARN N#Cc1cnn2cc([N+](=O)[O-])cnc12 31426 169130445 /nfs/dbraw/zinc/13/04/45/169130445.db2.gz VNLCZQRGTFVAQI-UHFFFAOYSA-N 0 0 189.134 0.509 50 30 ACEARN N#Cc1cnccc1N 32141637 169130492 /nfs/dbraw/zinc/13/04/92/169130492.db2.gz LCUHGVFLYAQKDO-UHFFFAOYSA-N 0 0 119.127 0.535 50 30 in-vitro ACEARN N#Cc1cnoc1N 1295886 169130581 /nfs/dbraw/zinc/13/05/81/169130581.db2.gz HAZRYIRJNFYOLH-UHFFFAOYSA-N 0 0 109.088 0.128 50 30 ACEARN N#Cc1cnn(CCF)c1 95093828 169130602 /nfs/dbraw/zinc/13/06/02/169130602.db2.gz VQAJCJSXIBDFDA-UHFFFAOYSA-N 0 0 139.133 0.724 50 30 ACEARN N#Cc1cnco1 2527144 169130619 /nfs/dbraw/zinc/13/06/19/169130619.db2.gz BSNIXNVMYNRRMG-UHFFFAOYSA-N 0 0 94.073 0.546 50 30 in-vitro ACEARN N#Cc1cncc(N)c1 21984988 169130683 /nfs/dbraw/zinc/13/06/83/169130683.db2.gz VGGLPUFUWXSMFB-UHFFFAOYSA-N 0 0 119.127 0.535 50 30 in-vitro ACEARN N#Cc1cncc2c1NCCO2 39961388 169130692 /nfs/dbraw/zinc/13/06/92/169130692.db2.gz DVJWNFFEBFNWIU-UHFFFAOYSA-N 0 0 161.164 0.758 50 30 in-vitro ACEARN N#Cc1cnn2cccnc12 334802 169130720 /nfs/dbraw/zinc/13/07/20/169130720.db2.gz RRHORVAOECWFPT-UHFFFAOYSA-N 0 0 144.137 0.601 50 30 in-vitro ACEARN N#Cc1cnn2cc(C=O)cnc12 58033342 169130773 /nfs/dbraw/zinc/13/07/73/169130773.db2.gz YRXCWLJVNBJLCU-UHFFFAOYSA-N 0 0 172.147 0.413 50 30 ACEARN N#Cc1cnn(-c2nccs2)c1N 88613653 169130876 /nfs/dbraw/zinc/13/08/76/169130876.db2.gz QWTWCDPUVIRZNS-UHFFFAOYSA-N 0 0 191.219 0.783 50 30 in-vitro ACEARN N#Cc1c[nH]ccc1=O 15767237 169130877 /nfs/dbraw/zinc/13/08/77/169130877.db2.gz ZSGWFOMHWZIAEW-UHFFFAOYSA-N 0 0 120.111 0.659 50 30 in-vitro ACEARN N#Cc1nc(F)cnc1F 77011405 169130971 /nfs/dbraw/zinc/13/09/71/169130971.db2.gz ONECIHYIQJRNTP-UHFFFAOYSA-N 0 0 141.080 0.626 50 30 in-vitro ACEARN N#Cc1nc(Cl)cnc1N 44830650 169130974 /nfs/dbraw/zinc/13/09/74/169130974.db2.gz OKSPUZDERJZNPO-UHFFFAOYSA-N 0 0 154.560 0.584 50 30 in-vitro ACEARN N#Cc1nc(N)c(Cl)nc1C#N 2556817 169130994 /nfs/dbraw/zinc/13/09/94/169130994.db2.gz CDKQWBZSAPRZNS-UHFFFAOYSA-N 0 0 179.570 0.456 50 30 in-vitro ACEARN N#Cc1ncn(C[C@H]2CCCO2)n1 60060235 169131301 /nfs/dbraw/zinc/13/13/01/169131301.db2.gz TWSSJIXQZLXCKG-SSDOTTSWSA-N 0 0 178.195 0.329 50 30 ACEARN N#Cc1ncnc2[nH]ccc12 85471715 169131337 /nfs/dbraw/zinc/13/13/37/169131337.db2.gz NEVJGNPIKVWRGX-UHFFFAOYSA-N 0 0 144.137 0.830 50 30 in-vitro ACEARN N#Cc1nnn(Cc2ccccc2)c1N 1238582 169131377 /nfs/dbraw/zinc/13/13/77/169131377.db2.gz XWQIUVCDURLODQ-UHFFFAOYSA-N 0 0 199.217 0.780 50 30 in-vitro ACEARN N#Cc1ncn(-c2ccccc2N)n1 61841560 169131516 /nfs/dbraw/zinc/13/15/16/169131516.db2.gz FXRQFZDHHMQDMJ-UHFFFAOYSA-N 0 0 185.190 0.721 50 30 in-vitro ACEARN N#Cc1n[nH]nc1-c1cccnc1 2539513 169131519 /nfs/dbraw/zinc/13/15/19/169131519.db2.gz XRTPBPLIVYBPJL-UHFFFAOYSA-N 0 0 171.163 0.738 50 30 in-vitro ACEARN N#Cc1ncn(C[C@@H]2CCCO2)n1 60060232 169131607 /nfs/dbraw/zinc/13/16/07/169131607.db2.gz TWSSJIXQZLXCKG-ZETCQYMHSA-N 0 0 178.195 0.329 50 30 ACEARN N#Cc1ncnc2[nH]cnc12 8581256 169131879 /nfs/dbraw/zinc/13/18/79/169131879.db2.gz NHYQQYMSESLQDX-UHFFFAOYSA-N 0 0 145.125 0.225 50 30 ACEARN N#Cc1ncco1 44137937 169131895 /nfs/dbraw/zinc/13/18/95/169131895.db2.gz UUAXDPHPSHEGQQ-UHFFFAOYSA-N 0 0 94.073 0.546 50 30 in-vitro ACEARN N/C(CC(=O)Nc1ccccn1)=N\O 3886459 169132037 /nfs/dbraw/zinc/13/20/37/169132037.db2.gz WPWUZNVYFDDGLX-UHFFFAOYSA-N 0 0 194.194 0.157 50 30 in-vitro ACEARN N/C(CCn1nccc1C1CC1)=N/O 12394802 169132040 /nfs/dbraw/zinc/13/20/40/169132040.db2.gz LJCWGLFUSFFLFK-UHFFFAOYSA-N 0 0 194.238 0.897 50 30 ACEARN N/C(=N\O)c1ccccc1 12375727 169132104 /nfs/dbraw/zinc/13/21/04/169132104.db2.gz MXOQNVMDKHLYCZ-UHFFFAOYSA-N 0 0 136.154 0.781 50 30 in-vitro ACEARN N/C(=N\O)c1cncc(F)c1 95096654 169132131 /nfs/dbraw/zinc/13/21/31/169132131.db2.gz CFBPOVFTHGJLPD-UHFFFAOYSA-N 0 0 155.132 0.315 50 30 ACEARN N/C(=N\O)c1ccsc1 4218335 169132137 /nfs/dbraw/zinc/13/21/37/169132137.db2.gz KLQUDAATMCQZEF-UHFFFAOYSA-N 0 0 142.183 0.843 50 30 in-vitro ACEARN NC=CC(=O)C(F)(F)F 96023982 169132240 /nfs/dbraw/zinc/13/22/40/169132240.db2.gz DHJDPIHFALRNER-OWOJBTEDSA-N 0 0 139.076 0.590 50 30 ACEARN N/C(CNC(=O)c1ccccc1)=N/O 12769403 169132291 /nfs/dbraw/zinc/13/22/91/169132291.db2.gz VACQOMNTAAJOOT-UHFFFAOYSA-N 0 0 193.206 0.163 50 30 ACEARN N/C(=N\O)c1ccc(O)cc1 4219209 169132305 /nfs/dbraw/zinc/13/23/05/169132305.db2.gz YJFXWNSNMVKGNA-UHFFFAOYSA-N 0 0 152.153 0.487 50 30 ACEARN N/C(=N\[O-])c1ccccc1[N+](=O)[O-] 44731950 169132313 /nfs/dbraw/zinc/13/23/13/169132313.db2.gz RZKNXPAYKMNEOU-UHFFFAOYSA-N 0 0 181.151 0.689 50 30 ACEARN NC(Cc1nc2cccnc2[nH]1)=NO 15229046 169132321 /nfs/dbraw/zinc/13/23/21/169132321.db2.gz HOXHFMHEMBOZST-UHFFFAOYSA-N 0 0 191.194 0.247 50 30 in-vitro ACEARN N/C(=N\O)[C@@H](O)c1ccccc1 5665922 169132361 /nfs/dbraw/zinc/13/23/61/169132361.db2.gz GXYVISXLFBQBKH-ZETCQYMHSA-N 0 0 166.180 0.466 50 30 ACEARN N/C(=N\O)c1cccnc1 12505213 169132414 /nfs/dbraw/zinc/13/24/14/169132414.db2.gz AQBMQGDKWIPBRF-UHFFFAOYSA-N 0 0 137.142 0.176 50 30 in-vitro ACEARN NC(=S)N=NCc1ccccc1O 13638805 169132417 /nfs/dbraw/zinc/13/24/17/169132417.db2.gz OHNSRYBTSVDDKA-BJMVGYQFSA-N 0 0 195.247 0.971 50 30 ACEARN N/C(=N\O)c1ccc(N)c([N+](=O)[O-])c1 72284271 169132424 /nfs/dbraw/zinc/13/24/24/169132424.db2.gz TVRXCANKIGMPAR-UHFFFAOYSA-N 0 0 196.166 0.272 50 30 ACEARN N/C(CC(=O)Nc1ccccc1)=N\O 6344443 169132538 /nfs/dbraw/zinc/13/25/38/169132538.db2.gz XTQZAZLVSUZNQQ-UHFFFAOYSA-N 0 0 193.206 0.762 50 30 in-vitro ACEARN N/C(=N\O)c1cn2ccccc2n1 42384194 169132568 /nfs/dbraw/zinc/13/25/68/169132568.db2.gz WQOPFFRPTUGOIP-UHFFFAOYSA-N 0 0 176.179 0.429 50 30 in-vitro ACEARN N/C(C[S@@](=O)c1ccccc1)=N/O 6864542 169132598 /nfs/dbraw/zinc/13/25/98/169132598.db2.gz TVKYGAOWCSLWRX-ZDUSSCGKSA-N 0 0 198.247 0.541 50 30 in-vitro ACEARN N/C(Cc1nc2ccccc2[nH]1)=N\O 8572357 169132756 /nfs/dbraw/zinc/13/27/56/169132756.db2.gz WKGKAABDZKCWKQ-UHFFFAOYSA-N 0 0 190.206 0.852 50 30 in-vitro ACEARN NC(N=NC1CCCCC1)=N[N+](=O)[O-] 5839951 169132800 /nfs/dbraw/zinc/13/28/00/169132800.db2.gz DANGWJHGWYNEIT-UHFFFAOYSA-N 0 0 199.214 0.403 50 30 ACEARN N/C(=N\O)c1ccc(O)c(O)c1 3925833 169132822 /nfs/dbraw/zinc/13/28/22/169132822.db2.gz JOAASNKBYBFGDN-UHFFFAOYSA-N 0 0 168.152 0.192 50 30 in-vivo ACEARN N/C(CC(=O)N1CCCCC1)=N\O 6691860 169132828 /nfs/dbraw/zinc/13/28/28/169132828.db2.gz CGYVBSAXNLNUHU-UHFFFAOYSA-N 0 0 185.227 0.135 50 30 ACEARN N/C(=N\O)c1cccc(O)c1 32627023 169132832 /nfs/dbraw/zinc/13/28/32/169132832.db2.gz VAKNFLSIQNXPQH-UHFFFAOYSA-N 0 0 152.153 0.487 50 30 in-vitro ACEARN N/C(=N\O)c1cccc(N)c1 12647933 169132844 /nfs/dbraw/zinc/13/28/44/169132844.db2.gz OPGWBTKZYLRPRW-UHFFFAOYSA-N 0 0 151.169 0.363 50 30 in-vitro ACEARN N/C(COc1ccccc1)=N\O 4218352 169132871 /nfs/dbraw/zinc/13/28/71/169132871.db2.gz BIIYCNCZOGOUJP-UHFFFAOYSA-N 0 0 166.180 0.812 50 30 ACEARN N/C(Cc1ccc([N+](=O)[O-])cc1)=N/O 12368462 169132876 /nfs/dbraw/zinc/13/28/76/169132876.db2.gz AXZQCCJPIUSSSZ-UHFFFAOYSA-N 0 0 195.178 0.884 50 30 ACEARN N/C(C[C@H]1CCCO1)=N\O 19392384 169132877 /nfs/dbraw/zinc/13/28/77/169132877.db2.gz ZLCWIWCZARKAMC-RXMQYKEDSA-N 0 0 144.174 0.302 50 30 in-vitro ACEARN N/C(Cc1ccccn1)=N\O 15042351 169132882 /nfs/dbraw/zinc/13/28/82/169132882.db2.gz PXMSSPLOGAKGEO-UHFFFAOYSA-N 0 0 151.169 0.371 50 30 in-vitro ACEARN N/C(=N\O)C1CCC1 2580870 169132883 /nfs/dbraw/zinc/13/28/83/169132883.db2.gz DEAGOJXAHZYVRR-UHFFFAOYSA-N 0 0 114.148 0.533 50 30 ACEARN N/C(CC(=O)NC1CCCC1)=N\O 21956656 169132894 /nfs/dbraw/zinc/13/28/94/169132894.db2.gz LTTYGOARUOOFQS-UHFFFAOYSA-N 0 0 185.227 0.182 50 30 in-vitro ACEARN N/C(=N\O)[C@H](O)c1ccccc1 5666518 169132927 /nfs/dbraw/zinc/13/29/27/169132927.db2.gz GXYVISXLFBQBKH-SSDOTTSWSA-N 0 0 166.180 0.466 50 30 ACEARN N/C(=N\O)C1CCCC1 2580872 169132980 /nfs/dbraw/zinc/13/29/80/169132980.db2.gz FJABAFACLDVRTR-UHFFFAOYSA-N 0 0 128.175 0.923 50 30 in-vitro ACEARN 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190.206 0.783 50 30 in-vitro ACEARN NC(=NO)c1ccc2[nH]cnc2c1 20159595 169133255 /nfs/dbraw/zinc/13/32/55/169133255.db2.gz SOHZNRZEBBMFNP-UHFFFAOYSA-N 0 0 176.179 0.657 50 30 in-vitro ACEARN N/C(CC(=O)NC1CCCCC1)=N\O 3886429 169133266 /nfs/dbraw/zinc/13/32/66/169133266.db2.gz VHAFJMLWZKWAOV-UHFFFAOYSA-N 0 0 199.254 0.572 50 30 in-vitro ACEARN N/C(Cc1ccccc1)=N\O 12505212 169133268 /nfs/dbraw/zinc/13/32/68/169133268.db2.gz FVYBAJYRRIYNBN-UHFFFAOYSA-N 0 0 150.181 0.976 50 30 in-vitro ACEARN N/C(=N\O)c1ccccc1F 6251708 169133297 /nfs/dbraw/zinc/13/32/97/169133297.db2.gz UQVCPKNHQRKCGJ-UHFFFAOYSA-N 0 0 154.144 0.920 50 30 in-vitro ACEARN N/C(Cc1ccc(N)cc1)=N\O 6535467 169133325 /nfs/dbraw/zinc/13/33/25/169133325.db2.gz BXIVTVQCXHGZMM-UHFFFAOYSA-N 0 0 165.196 0.558 50 30 ACEARN N/C(C[NH+]1CCCCC1)=N\O 5184983 169133356 /nfs/dbraw/zinc/13/33/56/169133356.db2.gz FWFVZEXRAAFFEU-UHFFFAOYSA-N 0 0 157.217 0.219 50 30 in-vitro ACEARN N/C(=N\O)c1ccc2c(c1)OCCO2 36904346 169133371 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in-vitro ACEARN N/C(CCn1cccn1)=N/O 12395541 169133588 /nfs/dbraw/zinc/13/35/88/169133588.db2.gz RWZUOUYOYNKZSU-UHFFFAOYSA-N 0 0 154.173 0.020 50 30 ACEARN N/C(Cc1cccnc1)=N\O 6756617 169133606 /nfs/dbraw/zinc/13/36/06/169133606.db2.gz ZEONASHSZKLJGT-UHFFFAOYSA-N 0 0 151.169 0.371 50 30 in-vitro ACEARN N/C(C[C@@H]1CCCO1)=N\O 19392382 169133640 /nfs/dbraw/zinc/13/36/40/169133640.db2.gz ZLCWIWCZARKAMC-YFKPBYRVSA-N 0 0 144.174 0.302 50 30 in-vitro ACEARN N/C(=N\O)c1ccc(CO)cc1 36949591 169133700 /nfs/dbraw/zinc/13/37/00/169133700.db2.gz XAVQRXUCPQYHBS-UHFFFAOYSA-N 0 0 166.180 0.273 50 30 ACEARN N/C(=N\O)c1cccc(CO)c1 36949589 169133715 /nfs/dbraw/zinc/13/37/15/169133715.db2.gz DKSFMGRTWCDFRB-UHFFFAOYSA-N 0 0 166.180 0.273 50 30 ACEARN NN=Cc1ccccc1 1664869 169133807 /nfs/dbraw/zinc/13/38/07/169133807.db2.gz CRKDNNLDFYKBEE-RMKNXTFCSA-N 0 0 120.155 0.979 50 30 in-vitro ACEARN NN=Cc1ccccc1O 500289 169133853 /nfs/dbraw/zinc/13/38/53/169133853.db2.gz MYUNWHTZYXUCIK-WEVVVXLNSA-N 0 0 136.154 0.685 50 30 ACEARN N/N=C1\C(=O)Nc2ccccc21 18173462 169133870 /nfs/dbraw/zinc/13/38/70/169133870.db2.gz WXUKYQGOSKSDRP-UHFFFAOYSA-N 0 0 161.164 0.302 50 30 ACEARN NNC(=S)NCCc1ccccc1 17744384 169133895 /nfs/dbraw/zinc/13/38/95/169133895.db2.gz OBHWDZDVKIOZLQ-UHFFFAOYSA-N 0 0 195.291 0.978 50 30 in-vitro ACEARN N=C1NC(=NN)c2ccccc21 12374338 169133995 /nfs/dbraw/zinc/13/39/95/169133995.db2.gz WTEDFNFANQTEGF-UHFFFAOYSA-N 0 0 160.180 0.026 50 30 ACEARN N/N=C1\CCCc2nonc21 333590 169134396 /nfs/dbraw/zinc/13/43/96/169134396.db2.gz CDXKNGZCYQAXOI-XBXARRHUSA-N 0 0 152.157 0.069 50 30 ACEARN N/N=C1\C(=O)Nc2ccc(F)cc21 32646564 169134657 /nfs/dbraw/zinc/13/46/57/169134657.db2.gz GYZLCPDITNYCAI-UHFFFAOYSA-N 0 0 179.154 0.441 50 30 ACEARN NN=Cc1ccc2c(c1)OCO2 5344557 169134761 /nfs/dbraw/zinc/13/47/61/169134761.db2.gz PTCPMTHNSHEWEO-ONNFQVAWSA-N 0 0 164.164 0.708 50 30 ACEARN NN=Cc1cccc(O)c1 98175242 169135099 /nfs/dbraw/zinc/13/50/99/169135099.db2.gz VYUATCMAQLIAIL-WEVVVXLNSA-N 0 0 136.154 0.685 50 30 ACEARN N/N=C1\CC(=O)c2ccccc21 5738841 169135127 /nfs/dbraw/zinc/13/51/27/169135127.db2.gz QDEDEJDOELHRAJ-DHZHZOJOSA-N 0 0 160.176 0.936 50 30 ACEARN NN=Cc1ccc(O)cc1 3071800 169135226 /nfs/dbraw/zinc/13/52/26/169135226.db2.gz LKKFMHRRWAFISA-WEVVVXLNSA-N 0 0 136.154 0.685 50 30 ACEARN NNC(=S)NCc1ccccc1 13684764 169135378 /nfs/dbraw/zinc/13/53/78/169135378.db2.gz ZTRUHAVBRPABTK-UHFFFAOYSA-N 0 0 181.264 0.936 50 30 in-vitro ACEARN NNC(=S)NCc1cccnc1 18202848 169135433 /nfs/dbraw/zinc/13/54/33/169135433.db2.gz APBGERKKEPNJPX-UHFFFAOYSA-N 0 0 182.252 0.331 50 30 in-vitro ACEARN NNc1cc(F)cc(F)n1 100025222 169135494 /nfs/dbraw/zinc/13/54/94/169135494.db2.gz GLYSUNHNNREJTL-BJMVGYQFSA-N 0 0 145.112 0.884 50 30 ACEARN NC(N=NC1CCCC1)=N[N+](=O)[O-] 1231765 169142614 /nfs/dbraw/zinc/14/26/14/169142614.db2.gz XWMNQDHLEJZYCO-UHFFFAOYSA-N 0 0 185.187 0.222 50 30 ACEARN NC(=O)C#Cc1ccccc1 158456 169145747 /nfs/dbraw/zinc/14/57/47/169145747.db2.gz HJZZEVFDPBDIDQ-UHFFFAOYSA-N 0 0 145.161 0.523 50 30 in-vitro 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/nfs/dbraw/zinc/39/57/41/169395741.db2.gz VZVCCERNIMQBCI-UHFFFAOYSA-N 0 0 164.160 0.874 50 30 in-vitro ACEARN O=CC1CCOCC1 2576140 169395744 /nfs/dbraw/zinc/39/57/44/169395744.db2.gz CXLGNJCMPWUZKM-UHFFFAOYSA-N 0 0 114.144 0.612 50 30 in-vitro ACEARN O=CC(=CO)c1ccncc1 100000516 169395832 /nfs/dbraw/zinc/39/58/32/169395832.db2.gz RYYVVCNGQOENKM-UHFFFAOYSA-N 0 0 149.149 0.563 50 30 in-vitro ACEARN O=CC(F)(F)F 4416381 169395948 /nfs/dbraw/zinc/39/59/48/169395948.db2.gz JVTSHOJDBRTPHD-UHFFFAOYSA-N 0 0 98.023 0.748 50 30 in-vitro ACEARN O=CCCn1cccn1 19089272 169396351 /nfs/dbraw/zinc/39/63/51/169396351.db2.gz BERWHPCSSUZEII-UHFFFAOYSA-N 0 0 124.143 0.472 50 30 in-vitro ACEARN O=CCCc1ncccn1 39052306 169396471 /nfs/dbraw/zinc/39/64/71/169396471.db2.gz MIOZFOYTBFZESE-UHFFFAOYSA-N 0 0 136.154 0.608 50 30 in-vitro ACEARN O=CCCCC1OCCO1 12336866 169396510 /nfs/dbraw/zinc/39/65/10/169396510.db2.gz NEROWICBJPSXRB-UHFFFAOYSA-N 0 0 144.170 0.729 50 30 in-vitro ACEARN O=CCOCC1CC1 43803709 169396518 /nfs/dbraw/zinc/39/65/18/169396518.db2.gz PAVLRNPVDHPTEK-UHFFFAOYSA-N 0 0 114.144 0.612 50 30 ACEARN O=CCN1C(=O)c2ccccc2C1=O 1656314 169396532 /nfs/dbraw/zinc/39/65/32/169396532.db2.gz LMRDBJZQDUVCQH-UHFFFAOYSA-N 0 0 189.170 0.482 50 30 in-vitro ACEARN O=CCC1COC1 95630860 169396534 /nfs/dbraw/zinc/39/65/34/169396534.db2.gz AIFBKSGZBRGQJE-UHFFFAOYSA-N 0 0 100.117 0.222 50 30 ACEARN O=CCCCCCN1C(=O)C=CC1=O 22061941 169396550 /nfs/dbraw/zinc/39/65/50/169396550.db2.gz ZWIGHFZUSGHZEZ-UHFFFAOYSA-N 0 0 195.218 0.671 50 30 in-vitro ACEARN O=CCCCCO 1690994 169396566 /nfs/dbraw/zinc/39/65/66/169396566.db2.gz CNRGMQRNYAIBTN-UHFFFAOYSA-N 0 0 102.133 0.348 50 30 in-vitro ACEARN O=CCC[C@H]1CCO1 299805365 169396629 /nfs/dbraw/zinc/39/66/29/169396629.db2.gz KLPVAYCBDQORRW-LURJTMIESA-N 0 0 114.144 0.754 50 30 ACEARN O=CCC1CC1 12953284 169396890 /nfs/dbraw/zinc/39/68/90/169396890.db2.gz TUHIBIVYQLRGME-UHFFFAOYSA-N 0 0 84.118 0.985 50 30 ACEARN O=CCCCC=O 1729593 169396958 /nfs/dbraw/zinc/39/69/58/169396958.db2.gz SXRSQZLOMIGNAQ-UHFFFAOYSA-N 0 0 100.117 0.555 50 30 endogenous,in-man ACEARN O=CCC[C@@H]1CCO1 299805366 169397008 /nfs/dbraw/zinc/39/70/08/169397008.db2.gz KLPVAYCBDQORRW-ZCFIWIBFSA-N 0 0 114.144 0.754 50 30 ACEARN O=CCCN1CCOC1=O 35939998 169397113 /nfs/dbraw/zinc/39/71/13/169397113.db2.gz CYCWKKIUYANZCS-UHFFFAOYSA-N 0 0 143.142 0.028 50 30 ACEARN O=CCn1c(=O)oc2ccccc21 19091428 169397305 /nfs/dbraw/zinc/39/73/05/169397305.db2.gz WQBHOOOBGMMTRI-UHFFFAOYSA-N 0 0 177.159 0.793 50 30 in-vitro ACEARN O=CCn1cc(Br)cn1 2537472 169397387 /nfs/dbraw/zinc/39/73/87/169397387.db2.gz WEXIJBKDKMAVHK-UHFFFAOYSA-N 0 0 189.012 0.845 50 30 ACEARN O=CCc1ncccn1 39052583 169397407 /nfs/dbraw/zinc/39/74/07/169397407.db2.gz SZLRQSBIYPFIKJ-UHFFFAOYSA-N 0 0 122.127 0.218 50 30 ACEARN O=CCn1cc(Cl)cn1 2537470 169397424 /nfs/dbraw/zinc/39/74/24/169397424.db2.gz MPUHGQCRCWCHOF-UHFFFAOYSA-N 0 0 144.561 0.735 50 30 ACEARN O=CCc1ccc(O)c(O)c1 901908 169397431 /nfs/dbraw/zinc/39/74/31/169397431.db2.gz IADQVXRMSNIUEL-UHFFFAOYSA-N 0 0 152.149 0.839 50 30 endogenous,in-man ACEARN O=CCc1cccnc1 19729368 169397610 /nfs/dbraw/zinc/39/76/10/169397610.db2.gz MJUHIAWSJRKXSH-UHFFFAOYSA-N 0 0 121.139 0.823 50 30 in-vitro ACEARN O=CCc1ccncc1 13551730 169397731 /nfs/dbraw/zinc/39/77/31/169397731.db2.gz AZTCLKFBAGFZRR-UHFFFAOYSA-N 0 0 121.139 0.823 50 30 ACEARN O=CC[C@@H]1CCOC1 82457354 169397755 /nfs/dbraw/zinc/39/77/55/169397755.db2.gz LWVRZPPVMAXVMJ-ZCFIWIBFSA-N 0 0 114.144 0.612 50 30 in-vitro ACEARN O=CCn1cccn1 2537468 169397988 /nfs/dbraw/zinc/39/79/88/169397988.db2.gz DTMJPJSVODULDM-UHFFFAOYSA-N 0 0 110.116 0.082 50 30 in-vitro ACEARN O=CC[C@H]1CCOC1 82457355 169398010 /nfs/dbraw/zinc/39/80/10/169398010.db2.gz LWVRZPPVMAXVMJ-LURJTMIESA-N 0 0 114.144 0.612 50 30 in-vitro ACEARN O=C[C@@H]1CC1(F)F 82029062 169399440 /nfs/dbraw/zinc/39/94/40/169399440.db2.gz COMTUQUKBYLVTF-VKHMYHEASA-N 0 0 106.071 0.841 50 30 in-vitro ACEARN O=C[C@H]1[C@H]2C[C@@H]3OC(=O)C[C@@H]3[C@@H]12 71774232 169401704 /nfs/dbraw/zinc/40/17/04/169401704.db2.gz UGRVFSIXTBUNBD-QZIAOZNMSA-N 0 0 166.176 0.383 50 30 ACEARN O=[N+]([O-])c1ccc(C#CCO)cc1 2534486 169413156 /nfs/dbraw/zinc/41/31/56/169413156.db2.gz IVTAMNNBGCKOBI-UHFFFAOYSA-N 0 0 177.159 0.939 50 30 ACEARN O=[N+]([O-])c1cccc(C#CCO)c1 2525691 169414358 /nfs/dbraw/zinc/41/43/58/169414358.db2.gz UFFZMWJSXZWEOM-UHFFFAOYSA-N 0 0 177.159 0.939 50 30 ACEARN OCC#Cc1ccccc1O 90716249 169423075 /nfs/dbraw/zinc/42/30/75/169423075.db2.gz VRTVDSBQVZNMHW-UHFFFAOYSA-N 0 0 148.161 0.736 50 30 ACEARN OCC#Cc1cnc2c(c1)CCCO2 66054469 169423166 /nfs/dbraw/zinc/42/31/66/169423166.db2.gz IMCVHLICPRBXNK-UHFFFAOYSA-N 0 0 189.214 0.750 50 30 in-vitro ACEARN OCC#CC1CC1 6665111 169423310 /nfs/dbraw/zinc/42/33/10/169423310.db2.gz YPBRKXFDMDCCEA-UHFFFAOYSA-N 0 0 96.129 0.392 50 30 in-vitro ACEARN OCC#Cc1cccc(O)c1 39049664 169423443 /nfs/dbraw/zinc/42/34/43/169423443.db2.gz UDKDMAHGRXEFFU-UHFFFAOYSA-N 0 0 148.161 0.736 50 30 ACEARN OCCC#Cc1ccncc1 38881657 169424578 /nfs/dbraw/zinc/42/45/78/169424578.db2.gz VQXIXEAYMBFYMT-UHFFFAOYSA-N 0 0 147.177 0.816 50 30 in-vitro ACEARN OCOCC#C[C@H](O)c1ccccc1 22782539 169430996 /nfs/dbraw/zinc/43/09/96/169430996.db2.gz OKQHHCRYUKHIHW-NSHDSACASA-N 0 0 192.214 0.690 50 30 ACEARN ON=Cc1ccccn1 242554684 169441759 /nfs/dbraw/zinc/44/17/59/169441759.db2.gz MTFJSAGADRTKCI-UHFFFAOYSA-N 0 0 122.127 0.890 50 30 ACEARN c1cnn(C[C@H]2CO2)c1 22215419 169484472 /nfs/dbraw/zinc/48/44/72/169484472.db2.gz KNNLVTFDVNTISF-LURJTMIESA-N 0 0 124.143 0.282 50 30 in-vitro ACEARN c1nc(NC2=NCCC2)n[nH]1 6498409 169491202 /nfs/dbraw/zinc/49/12/02/169491202.db2.gz SWDNHJMSOJQZAK-UHFFFAOYSA-N 0 0 151.173 0.218 50 30 ACEARN CCOC([O-])=C([N+]#N)C(N)=O 137720656 343986811 /nfs/dbraw/zinc/98/68/11/343986811.db2.gz HQMZTUKHKKQACW-UHFFFAOYSA-O 0 0 158.137 0.088 50 30 ACEARN N#Cc1ccc(S(N)(=O)=O)cc1 39566 170990601 /nfs/dbraw/zinc/99/06/01/170990601.db2.gz UZECCNDOASGYNH-UHFFFAOYSA-N 0 0 182.204 0.206 50 30 in-vitro ACEARN COC1=CC(=O)C=C(OC)C1=O 137119 170991626 /nfs/dbraw/zinc/99/16/26/170991626.db2.gz OLBNOBQOQZRLMP-UHFFFAOYSA-N 0 0 168.148 0.199 50 30 endogenous,in-man ACEARN N#Cc1nccnc1C#N 332064 170994260 /nfs/dbraw/zinc/99/42/60/170994260.db2.gz OTVZGAXESBAAQQ-UHFFFAOYSA-N 0 0 130.110 0.220 50 30 in-vitro ACEARN N#Cc1ccc2c(c1)no[n+]2[O-] 509558 170995066 /nfs/dbraw/zinc/99/50/66/170995066.db2.gz GHOXVDAJSWHDJJ-UHFFFAOYSA-N 0 0 161.120 0.333 50 30 ACEARN CC(=O)C(C(C)=O)=C(N)N1CCCC1 431891 170995424 /nfs/dbraw/zinc/99/54/24/170995424.db2.gz DKHKNPHYEUYXPY-UHFFFAOYSA-N 0 0 196.250 0.431 50 30 ACEARN N#CCC(=O)Nc1cc[nH]n1 1026313 170995754 /nfs/dbraw/zinc/99/57/54/170995754.db2.gz ACOVFXIIBOFROY-UHFFFAOYSA-N 0 0 150.141 0.262 50 30 ACEARN N#C[C@H](NC(N)=O)c1ccccc1 1431371 170997082 /nfs/dbraw/zinc/99/70/82/170997082.db2.gz KJVSTGRMABKZSS-QMMMGPOBSA-N 0 0 175.191 0.920 50 30 ACEARN N#Cc1ccccc1C(N)=O 1646342 170999078 /nfs/dbraw/zinc/99/90/78/170999078.db2.gz STQPCKPKAIRSEL-UHFFFAOYSA-N 0 0 146.149 0.657 50 30 in-vitro ACEARN CC(=O)CCC#N 1653073 170999879 /nfs/dbraw/zinc/99/98/79/170999879.db2.gz JFVBCXHSPKJLRP-UHFFFAOYSA-N 0 0 97.117 0.879 50 30 ACEARN N#CCCN1C(=O)CCC1=O 1672182 170999930 /nfs/dbraw/zinc/99/99/30/170999930.db2.gz SCMNSYGQBBFQOM-UHFFFAOYSA-N 0 0 152.153 0.049 50 30 ACEARN C=C[C@@]1(C)CO1 1679929 171000253 /nfs/dbraw/zinc/00/02/53/171000253.db2.gz FVCDMHWSPLRYAB-YFKPBYRVSA-N 0 0 84.118 0.961 50 30 in-vitro ACEARN N#CCCNCCC#N 1688363 171000503 /nfs/dbraw/zinc/00/05/03/171000503.db2.gz SBAJRGRUGUQKAF-UHFFFAOYSA-N 0 0 123.159 0.403 50 30 ACEARN O=S1(=O)OCc2ccccc21 1682123 171000560 /nfs/dbraw/zinc/00/05/60/171000560.db2.gz SDJPPXJZWJEAPT-UHFFFAOYSA-N 0 0 170.189 0.906 50 30 ACEARN N#CCCOCCC#N 1688362 171000600 /nfs/dbraw/zinc/00/06/00/171000600.db2.gz BCGCCTGNWPKXJL-UHFFFAOYSA-N 0 0 124.143 0.830 50 30 in-vitro ACEARN N#Cc1ccc[n+]([O-])c1 1692682 171000750 /nfs/dbraw/zinc/00/07/50/171000750.db2.gz WOOVSQCALYYUDO-UHFFFAOYSA-N 0 0 120.111 0.192 50 30 in-vitro ACEARN COC1=CC(=O)C(=O)C=C1OC 1710884 171001364 /nfs/dbraw/zinc/00/13/64/171001364.db2.gz DCNHYWSNHGOKHN-UHFFFAOYSA-N 0 0 168.148 0.199 50 30 ACEARN COC(=O)[C@@H]1CC[C@@]1(C#N)C(=O)OC 1727628 171002102 /nfs/dbraw/zinc/00/21/02/171002102.db2.gz GUYYKGJNXQNTDR-RCOVLWMOSA-N 0 0 197.190 0.252 50 30 in-vitro ACEARN C#CCOC[C@H]1CO1 1721553 171002143 /nfs/dbraw/zinc/00/21/43/171002143.db2.gz SYFZCLMMUNCHNH-LURJTMIESA-N 0 0 112.128 0.035 50 30 in-vitro ACEARN COC(=O)[C@H]1CC[C@@]1(C#N)C(=O)OC 1727627 171002216 /nfs/dbraw/zinc/00/22/16/171002216.db2.gz GUYYKGJNXQNTDR-MUWHJKNJSA-N 0 0 197.190 0.252 50 30 in-vitro ACEARN COC(=O)[C@H]1CC[C@]1(C#N)C(=O)OC 1727625 171002368 /nfs/dbraw/zinc/00/23/68/171002368.db2.gz GUYYKGJNXQNTDR-HZGVNTEJSA-N 0 0 197.190 0.252 50 30 in-vitro ACEARN COC(=O)[C@@H]1CC[C@]1(C#N)C(=O)OC 1727626 171002431 /nfs/dbraw/zinc/00/24/31/171002431.db2.gz GUYYKGJNXQNTDR-IMTBSYHQSA-N 0 0 197.190 0.252 50 30 in-vitro ACEARN C#CCOC(=O)C=C 1766085 171002832 /nfs/dbraw/zinc/00/28/32/171002832.db2.gz WPBNLDNIZUGLJL-UHFFFAOYSA-N 0 0 110.112 0.349 50 30 ACEARN CC#CCO 1756139 171002836 /nfs/dbraw/zinc/00/28/36/171002836.db2.gz NEEDEQSZOUAJMU-UHFFFAOYSA-N 0 0 70.091 0.002 50 30 ACEARN CC(=O)OC1=C(C)O[C@H](C)C1=O 1850839 171002882 /nfs/dbraw/zinc/00/28/82/171002882.db2.gz VPKIUOQJQJVLRW-SCSAIBSYSA-N 0 0 170.164 0.769 50 30 endogenous,in-man ACEARN C#CCOC(=O)CC 1995101 171003477 /nfs/dbraw/zinc/00/34/77/171003477.db2.gz BGRYSGVIVVUJHH-UHFFFAOYSA-N 0 0 112.128 0.573 50 30 ACEARN C=CCOC(=O)CC#N 2019683 171003551 /nfs/dbraw/zinc/00/35/51/171003551.db2.gz WXKCRCGKCOKJEF-UHFFFAOYSA-N 0 0 125.127 0.629 50 30 in-vitro ACEARN C#C[C@@H](C)O 2038978 171004032 /nfs/dbraw/zinc/00/40/32/171004032.db2.gz GKPOMITUDGXOSB-SCSAIBSYSA-N 0 0 70.091 0.000 50 30 in-vitro ACEARN C=C(Br)CO 2043455 171004140 /nfs/dbraw/zinc/00/41/40/171004140.db2.gz MDFFZNIQPLKQSG-UHFFFAOYSA-N 0 0 136.976 0.887 50 30 in-vivo ACEARN C=CC#CC(C)(C)O 2031416 171004353 /nfs/dbraw/zinc/00/43/53/171004353.db2.gz OYWGYGPXPDGOGH-UHFFFAOYSA-N 0 0 110.156 0.947 50 30 ACEARN N#CCCSCCO 2163758 171004524 /nfs/dbraw/zinc/00/45/24/171004524.db2.gz LNJCGNRKWOHFFV-UHFFFAOYSA-N 0 0 131.200 0.626 50 30 in-vitro ACEARN OCC/N=C/c1ccc(O)cc1 2143522 171004651 /nfs/dbraw/zinc/00/46/51/171004651.db2.gz YBIMGWHAVLSEEF-JXMROGBWSA-N 0 0 165.192 0.803 50 30 ACEARN CCO/C=C/C(=O)N(C)CCC#N 2289166 171004739 /nfs/dbraw/zinc/00/47/39/171004739.db2.gz RMYSZMPXPMYFSR-VMPITWQZSA-N 0 0 182.223 0.909 50 30 ACEARN N#Cc1ccccc1NN 2243458 171004816 /nfs/dbraw/zinc/00/48/16/171004816.db2.gz HINFZKWHKTZDQX-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN N#CCCN(C=O)CCC#N 2168470 171005048 /nfs/dbraw/zinc/00/50/48/171005048.db2.gz MYRFNYCEQURXPT-UHFFFAOYSA-N 0 0 151.169 0.272 50 30 ACEARN N#CCCN(CCC#N)n1cnnc1 2279324 171005051 /nfs/dbraw/zinc/00/50/51/171005051.db2.gz STOOTDBDNAKTDI-UHFFFAOYSA-N 0 0 190.210 0.043 50 30 ACEARN C[N+]1(C)CSC[C@@H]1C(=O)[O-] 2165331 171005081 /nfs/dbraw/zinc/00/50/81/171005081.db2.gz FNZJLZICVCXZDY-RXMQYKEDSA-O 0 0 162.234 0.220 50 30 ACEARN C[N+]1(C)CSC[C@H]1C(=O)[O-] 2165329 171005093 /nfs/dbraw/zinc/00/50/93/171005093.db2.gz FNZJLZICVCXZDY-YFKPBYRVSA-O 0 0 162.234 0.220 50 30 ACEARN N#CCCS(=O)(=O)CCC#N 2163511 171005100 /nfs/dbraw/zinc/00/51/00/171005100.db2.gz PPHKBPXYLUBVBY-UHFFFAOYSA-N 0 0 172.209 0.229 50 30 ACEARN N#Cc1ccccc1C[C@H]([NH3+])C(=O)[O-] 2385773 171005301 /nfs/dbraw/zinc/00/53/01/171005301.db2.gz OCDHPLVCNWBKJN-VIFPVBQESA-N 0 0 190.202 0.513 50 30 in-vitro ACEARN CO[C@@H](C)C#N 2382897 171005482 /nfs/dbraw/zinc/00/54/82/171005482.db2.gz SFPQDYSOPQHZAQ-BYPYZUCNSA-N 0 0 85.106 0.545 50 30 in-vitro ACEARN N#Cc1c(N)nc(NC2CC2)nc1N 2384336 171005484 /nfs/dbraw/zinc/00/54/84/171005484.db2.gz PKTIFYGCWCQRSX-UHFFFAOYSA-N 0 0 190.210 0.087 50 30 in-vitro ACEARN N#Cc1ccccc1C[C@@H]([NH3+])C(=O)[O-] 2385768 171005521 /nfs/dbraw/zinc/00/55/21/171005521.db2.gz OCDHPLVCNWBKJN-SECBINFHSA-N 0 0 190.202 0.513 50 30 in-vitro ACEARN CC1(C)OC(=O)N(CCC#N)[C@]1(C)O 2491118 171005704 /nfs/dbraw/zinc/00/57/04/171005704.db2.gz IZPZGKNZIWYSSJ-SECBINFHSA-N 0 0 198.222 0.839 50 30 ACEARN C=CCOC(=O)OC 2504725 171005744 /nfs/dbraw/zinc/00/57/44/171005744.db2.gz YHLVIDQQTOMBGN-UHFFFAOYSA-N 0 0 116.116 0.955 50 30 in-vitro ACEARN N#Cc1ccc2n[nH]nc2c1 2524667 171006156 /nfs/dbraw/zinc/00/61/56/171006156.db2.gz OEBMOZBCDOBXAN-UHFFFAOYSA-N 0 0 144.137 0.830 50 30 ACEARN CC(=O)/C=C/N(C)C 2512250 171006383 /nfs/dbraw/zinc/00/63/83/171006383.db2.gz QPWSKIGAQZAJKS-SNAWJCMRSA-N 0 0 113.160 0.651 50 30 ACEARN COc1cc(OC)nc(C#N)n1 2540067 171006661 /nfs/dbraw/zinc/00/66/61/171006661.db2.gz JKBOPKHTARFXNE-UHFFFAOYSA-N 0 0 165.152 0.365 50 30 in-vitro ACEARN CC1(C)OC=CC1=O 2545323 171006814 /nfs/dbraw/zinc/00/68/14/171006814.db2.gz HVNICCSXGONRCB-UHFFFAOYSA-N 0 0 112.128 0.878 50 30 ACEARN N#Cc1ncccn1 2531032 171006898 /nfs/dbraw/zinc/00/68/98/171006898.db2.gz IIHQNAXFIODVDU-UHFFFAOYSA-N 0 0 105.100 0.348 50 30 in-vitro ACEARN C[N+]1(C)CCC[C@H]1C(=O)[O-] 2528042 171007011 /nfs/dbraw/zinc/00/70/11/171007011.db2.gz CMUNUTVVOOHQPW-LURJTMIESA-O 0 0 144.194 0.310 50 30 endogenous,in-man ACEARN N#CCCC=O 2569621 171007330 /nfs/dbraw/zinc/00/73/30/171007330.db2.gz CGFGIKNLZTZJDE-UHFFFAOYSA-N 0 0 83.090 0.489 50 30 ACEARN CCCOC(=O)CC#N 2565962 171007339 /nfs/dbraw/zinc/00/73/39/171007339.db2.gz NLFIMXLLXGTDME-UHFFFAOYSA-N 0 0 127.143 0.853 50 30 in-vitro ACEARN C#CCOC(=O)C(=C)C 2563333 171007457 /nfs/dbraw/zinc/00/74/57/171007457.db2.gz PZAWASVJOPLHCJ-UHFFFAOYSA-N 0 0 124.139 0.739 50 30 ACEARN CCOC(=O)C[C@@H](O)CC#N 2567777 171007532 /nfs/dbraw/zinc/00/75/32/171007532.db2.gz LOQFROBMBSKWQY-LURJTMIESA-N 0 0 157.169 0.214 50 30 in-vitro ACEARN C=C(COC(C)=O)COC(C)=O 2569470 171007662 /nfs/dbraw/zinc/00/76/62/171007662.db2.gz FKAKGSJLTBVQOP-UHFFFAOYSA-N 0 0 172.180 0.669 50 30 in-vitro ACEARN NC(=S)N/N=C/c1ccsc1 2571074 171008138 /nfs/dbraw/zinc/00/81/38/171008138.db2.gz ZSSANNLIWCSLCB-FPYGCLRLSA-N 0 0 185.277 0.915 50 30 ACEARN CC1(C)O[C@@H]2CO[C@@H]([C@@H]3CO3)[C@@H]2O1 2580685 171008316 /nfs/dbraw/zinc/00/83/16/171008316.db2.gz TZCGMHLATFFNHL-FKSUSPILSA-N 0 0 186.207 0.304 50 30 ACEARN O=C1C=C(N2CCOCC2)CCC1 2582142 171008352 /nfs/dbraw/zinc/00/83/52/171008352.db2.gz DJJULQXQYLDLAQ-UHFFFAOYSA-N 0 0 181.235 0.956 50 30 ACEARN CC(=O)C(C#N)C#N 2582086 171008363 /nfs/dbraw/zinc/00/83/63/171008363.db2.gz FGRLXMNNTHBYKL-UHFFFAOYSA-N 0 0 108.100 0.239 50 30 in-vitro ACEARN CC(C)(O)CC#N 2584432 171008597 /nfs/dbraw/zinc/00/85/97/171008597.db2.gz CWPMDJFBWQJRGT-UHFFFAOYSA-N 0 0 99.133 0.671 50 30 in-vitro ACEARN C=CCOC(=O)ON1C(=O)CCC1=O 2583986 171008667 /nfs/dbraw/zinc/00/86/67/171008667.db2.gz OIXALTPBNZNFLJ-UHFFFAOYSA-N 0 0 199.162 0.390 50 30 in-vitro ACEARN COC(=O)c1c(C)oc(N)c1C#N 2758992 171008749 /nfs/dbraw/zinc/00/87/49/171008749.db2.gz TVXSYDRTLXASMS-UHFFFAOYSA-N 0 0 180.163 0.829 50 30 ACEARN CC1(C)OC(=O)N(CCC#N)[C@@]1(C)O 3666885 171009051 /nfs/dbraw/zinc/00/90/51/171009051.db2.gz IZPZGKNZIWYSSJ-VIFPVBQESA-N 0 0 198.222 0.839 50 30 ACEARN N#Cc1ccccc1N1C(=O)C=CC1=O 3211773 171009353 /nfs/dbraw/zinc/00/93/53/171009353.db2.gz AZAPHGKXZOBTDM-UHFFFAOYSA-N 0 0 198.181 0.988 50 30 ACEARN N#Cc1ccccc1CCC(N)=O 3165111 171009435 /nfs/dbraw/zinc/00/94/35/171009435.db2.gz UWZHNIQNSARRJX-UHFFFAOYSA-N 0 0 174.203 0.976 50 30 ACEARN N#CCCN/N=C/c1ccncc1 3196268 171009642 /nfs/dbraw/zinc/00/96/42/171009642.db2.gz YRIGOFKRUAXIRU-MDWZMJQESA-N 0 0 174.207 0.919 50 30 ACEARN N/C(=N/O)c1ccc2nccn2c1 3880859 171010053 /nfs/dbraw/zinc/01/00/53/171010053.db2.gz HUGFFTYKXPZJDG-UHFFFAOYSA-N 0 0 176.179 0.429 50 30 in-vitro ACEARN O=S1(=O)CC[C@@H](S)C1 3865983 171010095 /nfs/dbraw/zinc/01/00/95/171010095.db2.gz SCZFACZLMPADJR-SCSAIBSYSA-N 0 0 152.240 0.103 50 30 in-vitro ACEARN N#Cc1c(N2CCCC2)n[nH]c1N 3888452 171010409 /nfs/dbraw/zinc/01/04/09/171010409.db2.gz RQDSNKYYHIZWJX-UHFFFAOYSA-N 0 0 177.211 0.464 50 30 in-vitro ACEARN O=C([O-])C[n+]1ccccc1 3954466 171010862 /nfs/dbraw/zinc/01/08/62/171010862.db2.gz GJJPLKJBULCRQI-UHFFFAOYSA-O 0 0 138.146 0.059 50 30 in-vitro ACEARN N#Cc1c(N)cc(N)[nH]c1=S 4206203 171010946 /nfs/dbraw/zinc/01/09/46/171010946.db2.gz IHOGZCFZHKXKGV-UHFFFAOYSA-N 0 0 166.209 0.406 50 30 in-vitro ACEARN C[S+](C)CCC(=O)[O-] 4096288 171011188 /nfs/dbraw/zinc/01/11/88/171011188.db2.gz DFPOZTRSOAQFIK-UHFFFAOYSA-O 0 0 135.208 0.339 50 30 biogenic,in-vitro ACEARN C1COC([C@@H]2CC[C@H]3O[C@H]3C2)O1 3982501 171011419 /nfs/dbraw/zinc/01/14/19/171011419.db2.gz SOTITVLSZNPNPS-PRJMDXOYSA-N 0 0 170.208 0.927 50 30 ACEARN N#CCC(=O)Nc1cnccn1 4105255 171011421 /nfs/dbraw/zinc/01/14/21/171011421.db2.gz FQFFHAQEZXWDOL-UHFFFAOYSA-N 0 0 162.152 0.329 50 30 ACEARN N#Cc1ccccc1CS(N)(=O)=O 4218902 171011629 /nfs/dbraw/zinc/01/16/29/171011629.db2.gz JWFWNBJKHZPLAJ-UHFFFAOYSA-N 0 0 196.231 0.347 50 30 ACEARN C=C[C@@H](C#N)OC(C)=O 4521095 171012675 /nfs/dbraw/zinc/01/26/75/171012675.db2.gz MEHLEOUIWVWVBF-LURJTMIESA-N 0 0 125.127 0.628 50 30 in-vitro ACEARN N#Cc1c(N)c2ccccc2[nH]c1=O 4344049 171012950 /nfs/dbraw/zinc/01/29/50/171012950.db2.gz WDULLPIFJCJVCX-UHFFFAOYSA-N 0 0 185.186 0.982 50 30 biogenic,in-vitro ACEARN N#CCCN1CCCC1=O 4522682 171012993 /nfs/dbraw/zinc/01/29/93/171012993.db2.gz DJTLPNRULHJYAC-UHFFFAOYSA-N 0 0 138.170 0.522 50 30 in-vitro ACEARN CC1(C)OC(=O)C[C@@H]1C#N 4412791 171013011 /nfs/dbraw/zinc/01/30/11/171013011.db2.gz KGUHSNHZJNPLAB-RXMQYKEDSA-N 0 0 139.154 0.852 50 30 ACEARN SCCOCCS 4362791 171013047 /nfs/dbraw/zinc/01/30/47/171013047.db2.gz CNDCQWGRLNGNNO-UHFFFAOYSA-N 0 0 138.257 0.863 50 30 ACEARN SCCOCCOCCS 4501372 171013168 /nfs/dbraw/zinc/01/31/68/171013168.db2.gz HCZMHWVFVZAHCR-UHFFFAOYSA-N 0 0 182.310 0.879 50 30 in-vitro ACEARN N#Cc1ccc(OCCO)cc1 4336729 171013341 /nfs/dbraw/zinc/01/33/41/171013341.db2.gz NDOQCISMESWUST-UHFFFAOYSA-N 0 0 163.176 0.929 50 30 in-vitro ACEARN C[C@H]1CCO[S@](=O)O1 4578226 171013441 /nfs/dbraw/zinc/01/34/41/171013441.db2.gz WGMZCGUVEQNCCE-RNHFCUEFSA-N 0 0 136.172 0.391 50 30 ACEARN [O-]/N=C(/CNO)c1cccs1 4786000 171013502 /nfs/dbraw/zinc/01/35/02/171013502.db2.gz DXYHOVAMNUSWQV-YVMONPNESA-N 0 0 172.209 0.905 50 30 ACEARN SCCc1cnccn1 4802601 171013576 /nfs/dbraw/zinc/01/35/76/171013576.db2.gz QKVWBAMZPUHCMO-UHFFFAOYSA-N 0 0 140.211 0.949 50 30 endogenous,in-man ACEARN CC(=O)OCCS 4558439 171013855 /nfs/dbraw/zinc/01/38/55/171013855.db2.gz YDLAHBBJAGGIJZ-UHFFFAOYSA-N 0 0 120.173 0.479 50 30 ACEARN C[C@H]1CCO[S@@](=O)O1 4578224 171013944 /nfs/dbraw/zinc/01/39/44/171013944.db2.gz WGMZCGUVEQNCCE-NVNXEXLPSA-N 0 0 136.172 0.391 50 30 ACEARN CCN1C(=O)/C(=N/O)SC1=S 4705029 171013985 /nfs/dbraw/zinc/01/39/85/171013985.db2.gz MLNDPCHUENMKTN-UTCJRWHESA-N 0 0 190.249 0.654 50 30 ACEARN O=S1OCCCO1 4896081 171014368 /nfs/dbraw/zinc/01/43/68/171014368.db2.gz LOURZMYQPMDBSR-UHFFFAOYSA-N 0 0 122.145 0.002 50 30 in-vitro ACEARN O=S1OCC=CCO1 4946280 171014451 /nfs/dbraw/zinc/01/44/51/171014451.db2.gz QAOSUJVCSVOSEU-UHFFFAOYSA-N 0 0 134.156 0.168 50 30 in-vitro ACEARN N/C(=N/O)c1ccccc1N 4912395 171014955 /nfs/dbraw/zinc/01/49/55/171014955.db2.gz CFZHYRNQLHEHJS-UHFFFAOYSA-N 0 0 151.169 0.363 50 30 in-vitro ACEARN CC(=O)OCC#N 4804419 171015010 /nfs/dbraw/zinc/01/50/10/171015010.db2.gz AJEHNBIPLQJTNU-UHFFFAOYSA-N 0 0 99.089 0.073 50 30 ACEARN N/C(=N/O)c1cc([N+](=O)[O-])ccc1N 4912404 171015030 /nfs/dbraw/zinc/01/50/30/171015030.db2.gz BKFDDEFGQUUDRI-UHFFFAOYSA-N 0 0 196.166 0.272 50 30 ACEARN COc1ccccc1C/C(N)=N/O 5179502 171015557 /nfs/dbraw/zinc/01/55/57/171015557.db2.gz OEXWNUSXRCKEQM-UHFFFAOYSA-N 0 0 180.207 0.984 50 30 ACEARN N#CCC(N)=S 5112695 171015582 /nfs/dbraw/zinc/01/55/82/171015582.db2.gz BHPYMZQTCPRLNR-UHFFFAOYSA-N 0 0 100.146 0.186 50 30 ACEARN N#CCCS 5178853 171015653 /nfs/dbraw/zinc/01/56/53/171015653.db2.gz FCTXEFOUDMXDPD-UHFFFAOYSA-N 0 0 87.147 0.830 50 30 ACEARN CC#CC=O 5158085 171015837 /nfs/dbraw/zinc/01/58/37/171015837.db2.gz REJPDMLLCDXIOV-UHFFFAOYSA-N 0 0 68.075 0.209 50 30 ACEARN NC(=S)N/N=C/c1ccc(N)cc1 5161811 171015838 /nfs/dbraw/zinc/01/58/38/171015838.db2.gz MYWZDHHBMWNLCN-VZUCSPMQSA-N 0 0 194.263 0.436 50 30 in-vitro ACEARN O=S1(=O)OC(F)(F)C1(F)F 5187457 171016134 /nfs/dbraw/zinc/01/61/34/171016134.db2.gz ZMSRCMWBEGLBAI-UHFFFAOYSA-N 0 0 180.078 0.532 50 30 ACEARN N#CC(C#N)[C@H]1CCS(=O)(=O)C1 5185155 171016177 /nfs/dbraw/zinc/01/61/77/171016177.db2.gz NMESMFRGVKWAAE-LURJTMIESA-N 0 0 184.220 0.084 50 30 ACEARN CC#C[C@@H](O)CC 5227164 171016319 /nfs/dbraw/zinc/01/63/19/171016319.db2.gz KARLLBDFLHNKBO-LURJTMIESA-N 0 0 98.145 0.781 50 30 ACEARN NC(=S)N/N=C/c1cccc(F)c1 5236908 171016377 /nfs/dbraw/zinc/01/63/77/171016377.db2.gz HPLRKDWFIJZYMV-VZUCSPMQSA-N 0 0 197.238 0.993 50 30 ACEARN N#Cc1nsnc1C#N 5282284 171016577 /nfs/dbraw/zinc/01/65/77/171016577.db2.gz NZCOHPKFJGEXCM-UHFFFAOYSA-N 0 0 136.139 0.281 50 30 in-vitro ACEARN N#CC(c1ccccc1)=[N+]([O-])O 5373911 171016828 /nfs/dbraw/zinc/01/68/28/171016828.db2.gz ACAZKRLDTNNKNS-UHFFFAOYSA-N 0 0 162.148 0.899 50 30 ACEARN N#Cc1n[nH]cc1[N+](=O)[O-] 5605780 171017717 /nfs/dbraw/zinc/01/77/17/171017717.db2.gz BLSWMOIYTDLKTA-UHFFFAOYSA-N 0 0 138.086 0.190 50 30 ACEARN COc1ccccc1C(=O)NO 5497379 171017719 /nfs/dbraw/zinc/01/77/19/171017719.db2.gz DGUKREATIVIORF-UHFFFAOYSA-N 0 0 167.164 0.814 50 30 in-vitro ACEARN C[C@@H]1CCOS1(=O)=O 5735720 171017827 /nfs/dbraw/zinc/01/78/27/171017827.db2.gz VWEYDBUEGDKEHC-SCSAIBSYSA-N 0 0 136.172 0.125 50 30 in-vitro ACEARN N#CCNC(=O)Cc1cccs1 5716401 171018166 /nfs/dbraw/zinc/01/81/66/171018166.db2.gz CTFGAGLBLAEWOJ-UHFFFAOYSA-N 0 0 180.232 0.930 50 30 ACEARN N/C(=N/O)C(=O)Nc1ccccc1 5774418 171018249 /nfs/dbraw/zinc/01/82/49/171018249.db2.gz DKNZOWPTYQWFMV-UHFFFAOYSA-N 0 0 179.179 0.372 50 30 ACEARN C[C@H]1CCOS1(=O)=O 5752000 171018280 /nfs/dbraw/zinc/01/82/80/171018280.db2.gz VWEYDBUEGDKEHC-BYPYZUCNSA-N 0 0 136.172 0.125 50 30 in-vitro ACEARN C#CC[N@H+]1CCC[C@@H]1C(=O)[O-] 35303911 171018897 /nfs/dbraw/zinc/01/88/97/171018897.db2.gz YOBBRBOMLUMFMP-SSDOTTSWSA-N 0 0 153.181 0.169 50 30 in-vitro ACEARN C[S@@](=O)CCCC#N 6068417 171019012 /nfs/dbraw/zinc/01/90/12/171019012.db2.gz XCDBAGVWCGHEFB-QMMMGPOBSA-N 0 0 131.200 0.669 50 30 in-vitro ACEARN O=C1C=C(Nc2nc[nH]n2)CCC1 6062900 171019228 /nfs/dbraw/zinc/01/92/28/171019228.db2.gz VYBAUAKMNPYQED-UHFFFAOYSA-N 0 0 178.195 0.854 50 30 ACEARN NC(=S)N/N=C/c1ccco1 6093482 171019551 /nfs/dbraw/zinc/01/95/51/171019551.db2.gz ZLHKUOXVUSHCLN-XBXARRHUSA-N 0 0 169.209 0.447 50 30 in-vitro ACEARN NC(=S)N/N=C/c1ccc[nH]1 6091643 171019772 /nfs/dbraw/zinc/01/97/72/171019772.db2.gz DYBBJPJQYIJFJO-RUDMXATFSA-N 0 0 168.225 0.182 50 30 ACEARN N#CCC(=O)Nc1ncccn1 6342943 171019810 /nfs/dbraw/zinc/01/98/10/171019810.db2.gz ZQQDHDUYVWOSSB-UHFFFAOYSA-N 0 0 162.152 0.329 50 30 in-vitro ACEARN CCC#N 6072456 171019915 /nfs/dbraw/zinc/01/99/15/171019915.db2.gz FVSKHRXBFJPNKK-UHFFFAOYSA-N 0 0 55.080 0.920 50 30 in-vitro ACEARN NC(=S)N/N=C/c1cccs1 6093581 171020025 /nfs/dbraw/zinc/02/00/25/171020025.db2.gz YNTKURSKMLATKI-XBXARRHUSA-N 0 0 185.277 0.915 50 30 in-vitro ACEARN N#C[C@@H]1C2(CCCC2)[C@]1(C#N)C(N)=O 6668784 171020249 /nfs/dbraw/zinc/02/02/49/171020249.db2.gz BZLZGBFBJZTLEE-XCBNKYQSSA-N 0 0 189.218 0.695 50 30 ACEARN N#C[C@@H]1C2(CCCC2)[C@@]1(C#N)C(N)=O 6668786 171020323 /nfs/dbraw/zinc/02/03/23/171020323.db2.gz BZLZGBFBJZTLEE-GMSGAONNSA-N 0 0 189.218 0.695 50 30 ACEARN N#C[C@H]1C2(CCCC2)[C@@]1(C#N)C(N)=O 6668785 171020338 /nfs/dbraw/zinc/02/03/38/171020338.db2.gz BZLZGBFBJZTLEE-OIBJUYFYSA-N 0 0 189.218 0.695 50 30 ACEARN N/C(=N/O)c1cccnc1Cl 6658112 171020400 /nfs/dbraw/zinc/02/04/00/171020400.db2.gz PMCUAFXCQFZXSH-UHFFFAOYSA-N 0 0 171.587 0.830 50 30 in-vitro ACEARN N#C[C@H]1C2(CCCC2)[C@]1(C#N)C(N)=O 6668783 171020750 /nfs/dbraw/zinc/02/07/50/171020750.db2.gz BZLZGBFBJZTLEE-XVKPBYJWSA-N 0 0 189.218 0.695 50 30 ACEARN N#CC(=O)c1ccco1 8100908 171021006 /nfs/dbraw/zinc/02/10/06/171021006.db2.gz BITJKGFKDMCINV-UHFFFAOYSA-N 0 0 121.095 0.986 50 30 ACEARN Cc1ccc(C#N)c(=O)[nH]1 8612407 171021362 /nfs/dbraw/zinc/02/13/62/171021362.db2.gz FIMGYEKEYXUTGD-UHFFFAOYSA-N 0 0 134.138 0.555 50 30 ACEARN CC(=O)Nc1ccc(/C(N)=N/O)cc1 8552731 171021539 /nfs/dbraw/zinc/02/15/39/171021539.db2.gz OSOXQDDYEWGWLY-UHFFFAOYSA-N 0 0 193.206 0.740 50 30 ACEARN N/C(=N/O)c1ccc(O)cc1F 8377511 171021627 /nfs/dbraw/zinc/02/16/27/171021627.db2.gz YTVSBOYFDCNZMD-UHFFFAOYSA-N 0 0 170.143 0.626 50 30 ACEARN N#Cc1nc(Br)cnc1N 8698501 171021801 /nfs/dbraw/zinc/02/18/01/171021801.db2.gz XXCFWGIRIFRPER-UHFFFAOYSA-N 0 0 199.011 0.693 50 30 in-vitro ACEARN N#CCCN1C(=O)CSC1=O 8804380 171021875 /nfs/dbraw/zinc/02/18/75/171021875.db2.gz MKRYILAXQKEABI-UHFFFAOYSA-N 0 0 170.193 0.595 50 30 ACEARN N#Cc1ncccc1[N+](=O)[O-] 8698191 171022429 /nfs/dbraw/zinc/02/24/29/171022429.db2.gz OLXPGXMJZQJQHT-UHFFFAOYSA-N 0 0 149.109 0.861 50 30 in-vitro ACEARN C=CCCC(N)=O 36455512 171023016 /nfs/dbraw/zinc/02/30/16/171023016.db2.gz DVFGVGYKHMQZJC-UHFFFAOYSA-N 0 0 99.133 0.438 50 30 biogenic,in-vitro ACEARN N#Cc1ccc(OCC(N)=O)cc1 9953674 171023326 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in-vitro ACEARN Cn1nccc1C#N 12396642 171025333 /nfs/dbraw/zinc/02/53/33/171025333.db2.gz WMZMVWZFGUVSTA-UHFFFAOYSA-N 0 0 107.116 0.292 50 30 in-vitro ACEARN Cn1nccc1CC#N 12398528 171025570 /nfs/dbraw/zinc/02/55/70/171025570.db2.gz PYXBEBZQSMLHTC-UHFFFAOYSA-N 0 0 121.143 0.486 50 30 in-vitro ACEARN CC1(C)[C@H](C#N)[C@]1(C#N)C(N)=O 12402025 171025574 /nfs/dbraw/zinc/02/55/74/171025574.db2.gz QXSCRHNKTOUOFO-YLWLKBPMSA-N 0 0 163.180 0.161 50 30 ACEARN N#Cc1ccc[nH]c1=O 12471465 171025685 /nfs/dbraw/zinc/02/56/85/171025685.db2.gz DYUMBFTYRJMAFK-UHFFFAOYSA-N 0 0 120.111 0.247 50 30 in-vitro ACEARN CC1(C)[C@H](C#N)[C@@]1(C#N)C(N)=O 12402023 171025693 /nfs/dbraw/zinc/02/56/93/171025693.db2.gz QXSCRHNKTOUOFO-XNCJUZBTSA-N 0 0 163.180 0.161 50 30 ACEARN N#Cc1c(N)nc2n1CCC2 12363450 171025851 /nfs/dbraw/zinc/02/58/51/171025851.db2.gz VHWJRWLIACERSE-UHFFFAOYSA-N 0 0 148.169 0.283 50 30 ACEARN N/C(=N/O)c1cccs1 13140013 171026083 /nfs/dbraw/zinc/02/60/83/171026083.db2.gz NKMNPRXPUZINOM-UHFFFAOYSA-N 0 0 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171032731 /nfs/dbraw/zinc/03/27/31/171032731.db2.gz IKDRFCOUGSBGNI-BJMVGYQFSA-N 0 0 195.247 0.559 50 30 ACEARN CC1(C)OC(C)(C)C(=N\O)/C1=N/N 18043366 171033050 /nfs/dbraw/zinc/03/30/50/171033050.db2.gz VRDJHWPWOGKRMU-IEESQIRDSA-N 0 0 185.227 0.719 50 30 ACEARN CCN(CC)CC#N 19230166 171033479 /nfs/dbraw/zinc/03/34/79/171033479.db2.gz LVPZSMIBSMMLPI-UHFFFAOYSA-N 0 0 112.176 0.852 50 30 in-vitro ACEARN N#CC1(N)CCCC1 19230088 171033483 /nfs/dbraw/zinc/03/34/83/171033483.db2.gz KFPMRYNOEZCHDP-UHFFFAOYSA-N 0 0 110.160 0.781 50 30 in-vitro ACEARN N#Cc1cccc(-c2nc(N)n[nH]2)c1 19274523 171033638 /nfs/dbraw/zinc/03/36/38/171033638.db2.gz MNLATOISPURCAE-UHFFFAOYSA-N 0 0 185.190 0.926 50 30 ACEARN CNc1ccc(C#N)cn1 19487183 171034099 /nfs/dbraw/zinc/03/40/99/171034099.db2.gz OFCRHTLXDCWARW-UHFFFAOYSA-N 0 0 133.154 0.995 50 30 in-vitro ACEARN CN(C)CC#N 19479487 171034174 /nfs/dbraw/zinc/03/41/74/171034174.db2.gz PLXBWEPPAAQASG-UHFFFAOYSA-N 0 0 84.122 0.072 50 30 in-vitro ACEARN N#CCCCN1CCOCC1 19478286 171034193 /nfs/dbraw/zinc/03/41/93/171034193.db2.gz DNHBZJPTXSALLZ-UHFFFAOYSA-N 0 0 154.213 0.622 50 30 in-vitro ACEARN N#CCCN1CCOCC1 19472534 171034211 /nfs/dbraw/zinc/03/42/11/171034211.db2.gz WXVKGHVDWWXBJX-UHFFFAOYSA-N 0 0 140.186 0.232 50 30 ACEARN Cc1ccnc(N)c1C#N 19414053 171034628 /nfs/dbraw/zinc/03/46/28/171034628.db2.gz CHFXOUQUTBGLJY-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN N#Cc1ccccc1OCCO 19423690 171034691 /nfs/dbraw/zinc/03/46/91/171034691.db2.gz GUZKSNZTSYVJOZ-UHFFFAOYSA-N 0 0 163.176 0.929 50 30 in-vitro ACEARN CC1(C)O[C@@H]1CN1CCOCC1 19701763 171035216 /nfs/dbraw/zinc/03/52/16/171035216.db2.gz NJRIGVQOLDXWGU-MRVPVSSYSA-N 0 0 171.240 0.496 50 30 ACEARN N#CCCN1CCC(O)CC1 19519353 171035382 /nfs/dbraw/zinc/03/53/82/171035382.db2.gz JTBAFYUTGVVDSC-UHFFFAOYSA-N 0 0 154.213 0.357 50 30 in-vitro ACEARN N#CCCN1CCOC1=O 19841296 171036010 /nfs/dbraw/zinc/03/60/10/171036010.db2.gz UPASRSOPJOTVLN-UHFFFAOYSA-N 0 0 140.142 0.352 50 30 ACEARN C=CC#CCN1CCOCC1 19913787 171036806 /nfs/dbraw/zinc/03/68/06/171036806.db2.gz RDKLRDLAGXTAAX-UHFFFAOYSA-N 0 0 151.209 0.508 50 30 ACEARN N#C[C@H](N)c1cccnc1 19985752 171037128 /nfs/dbraw/zinc/03/71/28/171037128.db2.gz SGCPBVKKDRXBIB-ZETCQYMHSA-N 0 0 133.154 0.605 50 30 ACEARN N#C[C@@H](NCCO)c1ccc(F)cc1 19988769 171037193 /nfs/dbraw/zinc/03/71/93/171037193.db2.gz VMGQMKWUDGDHNT-SNVBAGLBSA-N 0 0 194.209 0.972 50 30 ACEARN N#C[C@@H](N)c1cccnc1 19985756 171037261 /nfs/dbraw/zinc/03/72/61/171037261.db2.gz SGCPBVKKDRXBIB-SSDOTTSWSA-N 0 0 133.154 0.605 50 30 ACEARN N#C[C@H](NCCO)c1ccc(F)cc1 19988764 171037291 /nfs/dbraw/zinc/03/72/91/171037291.db2.gz VMGQMKWUDGDHNT-JTQLQIEISA-N 0 0 194.209 0.972 50 30 ACEARN N#Cc1ccc2c(c1)NCC(=O)N2 20159727 171037436 /nfs/dbraw/zinc/03/74/36/171037436.db2.gz VCQBDEDRWMCMMN-UHFFFAOYSA-N 0 0 173.175 0.922 50 30 in-vitro ACEARN N#CC1(NCCO)CCCCC1 20177878 171037613 /nfs/dbraw/zinc/03/76/13/171037613.db2.gz ZXKYYQPKEBFPCU-UHFFFAOYSA-N 0 0 168.240 0.795 50 30 in-vitro ACEARN N#Cc1ccc2[nH]c(=O)[nH]c2c1 20159628 171038018 /nfs/dbraw/zinc/03/80/18/171038018.db2.gz HMERLJKYKSAIMU-UHFFFAOYSA-N 0 0 159.148 0.728 50 30 in-vitro ACEARN C#CC[N@H+]1CCCC[C@@H]1C(=O)[O-] 20284596 171038468 /nfs/dbraw/zinc/03/84/68/171038468.db2.gz CHWCHFSOHNZGKJ-MRVPVSSYSA-N 0 0 167.208 0.559 50 30 in-vitro ACEARN SCCN1CCOCC1 20268694 171038828 /nfs/dbraw/zinc/03/88/28/171038828.db2.gz YZVWMFBVTTUSAW-UHFFFAOYSA-N 0 0 147.243 0.248 50 30 ACEARN N#CC1(N)CCC1 20281892 171038942 /nfs/dbraw/zinc/03/89/42/171038942.db2.gz GVUPCWCOWHNOHV-UHFFFAOYSA-N 0 0 96.133 0.391 50 30 in-vitro ACEARN N#Cc1ncccc1C=O 21985001 171041174 /nfs/dbraw/zinc/04/11/74/171041174.db2.gz RKCGRQNFJCFRQN-UHFFFAOYSA-N 0 0 132.122 0.766 50 30 in-vitro ACEARN N#CC1(N)CC1 21993013 171041236 /nfs/dbraw/zinc/04/12/36/171041236.db2.gz UIVATUPCWVUVIM-UHFFFAOYSA-N 0 0 82.106 0.001 50 30 in-vitro ACEARN N#Cc1c(N)[nH]c2ccccc2c1=O 22205112 171041723 /nfs/dbraw/zinc/04/17/23/171041723.db2.gz USKBIWBLJHCVOP-UHFFFAOYSA-N 0 0 185.186 0.982 50 30 ACEARN Cc1ccc(C#N)c(=O)n1C 22121632 171041808 /nfs/dbraw/zinc/04/18/08/171041808.db2.gz LWVAFJMWTMYUIA-UHFFFAOYSA-N 0 0 148.165 0.565 50 30 in-vitro ACEARN Cc1ccc(C#N)c(N)n1 22011470 171041878 /nfs/dbraw/zinc/04/18/78/171041878.db2.gz ABIRGXQDAZTINS-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN N#CC1(N)CCC2(CC1)OCCO2 22214912 171042154 /nfs/dbraw/zinc/04/21/54/171042154.db2.gz DCOVNWPDKUEWDM-UHFFFAOYSA-N 0 0 182.223 0.525 50 30 in-vitro ACEARN COC(=O)[C@@H]1CCCN1CC#N 22637631 171042723 /nfs/dbraw/zinc/04/27/23/171042723.db2.gz QZVWBPQFRGAHNS-ZETCQYMHSA-N 0 0 168.196 0.147 50 30 ACEARN COC(=O)[C@H]1CCCN1CC#N 22637636 171042947 /nfs/dbraw/zinc/04/29/47/171042947.db2.gz QZVWBPQFRGAHNS-SSDOTTSWSA-N 0 0 168.196 0.147 50 30 ACEARN CC1(C)O[C@@H]2C=C[C@H]3O[C@H]3[C@@H]2O1 25720846 171043765 /nfs/dbraw/zinc/04/37/65/171043765.db2.gz GAUDXMCZQNKKEF-WCTZXXKLSA-N 0 0 168.192 0.844 50 30 ACEARN N#CCC[N@H+]1CCC[C@@H]1C(=O)[O-] 25492317 171043824 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/nfs/dbraw/zinc/04/47/66/171044766.db2.gz OIGJMMGKAZXCEC-UHFFFAOYSA-N 0 0 171.587 0.830 50 30 in-vitro ACEARN COC1=CC(=O)C(=O)C[C@@H]1OC 3074753 171045306 /nfs/dbraw/zinc/04/53/06/171045306.db2.gz XCDJJJQRGSWVKX-QMMMGPOBSA-N 0 0 170.164 0.074 50 30 ACEARN O=S1OCC2(CC2)CO1 26893927 171045687 /nfs/dbraw/zinc/04/56/87/171045687.db2.gz AISMUYPWEMPRTF-UHFFFAOYSA-N 0 0 148.183 0.392 50 30 ACEARN CC1(C)O[C@@H]1C#N 26898016 171045764 /nfs/dbraw/zinc/04/57/64/171045764.db2.gz VZBJDPNXMSXOPF-SCSAIBSYSA-N 0 0 97.117 0.687 50 30 ACEARN CC1(C)O[C@H]1C#N 26898019 171045971 /nfs/dbraw/zinc/04/59/71/171045971.db2.gz VZBJDPNXMSXOPF-BYPYZUCNSA-N 0 0 97.117 0.687 50 30 ACEARN CC1(C)O[C@H]1CN1CCOCC1 27407139 171045975 /nfs/dbraw/zinc/04/59/75/171045975.db2.gz NJRIGVQOLDXWGU-QMMMGPOBSA-N 0 0 171.240 0.496 50 30 ACEARN N#CC1(N)CCSCC1 26896786 171046050 /nfs/dbraw/zinc/04/60/50/171046050.db2.gz CYWPCNCIUAEHBD-UHFFFAOYSA-N 0 0 142.227 0.734 50 30 in-vitro ACEARN CC1(C)O[C@H]2C=CC(=O)[C@H]2O1 26896217 171046132 /nfs/dbraw/zinc/04/61/32/171046132.db2.gz UWXUDHGKUWPPGB-NKWVEPMBSA-N 0 0 154.165 0.645 50 30 ACEARN N#C[C@@H]1CC2CCN1CC2 31429650 171048744 /nfs/dbraw/zinc/04/87/44/171048744.db2.gz NZOYWQFJJHBAAF-QMMMGPOBSA-N 0 0 136.198 0.994 50 30 ACEARN N#CCC[N@H+]1CCC[C@H](C(=O)[O-])C1 31945984 171049741 /nfs/dbraw/zinc/04/97/41/171049741.db2.gz JOUYDRHYQGADPO-QMMMGPOBSA-N 0 0 182.223 0.697 50 30 ACEARN N#CCC[N@H+]1CCC[C@@H](C(=O)[O-])C1 31945983 171049770 /nfs/dbraw/zinc/04/97/70/171049770.db2.gz JOUYDRHYQGADPO-MRVPVSSYSA-N 0 0 182.223 0.697 50 30 ACEARN NC1=CC(=O)CC1 31776016 171049793 /nfs/dbraw/zinc/04/97/93/171049793.db2.gz LSROXAYPMFICCA-UHFFFAOYSA-N 0 0 97.117 0.192 50 30 in-vitro ACEARN N#Cc1ncc[nH]1 32241933 171050760 /nfs/dbraw/zinc/05/07/60/171050760.db2.gz QMQZIXCNLUPEIN-UHFFFAOYSA-N 0 0 93.089 0.281 50 30 in-vitro ACEARN CCO/C=C/C(=O)C(=O)OCC 33945146 171052226 /nfs/dbraw/zinc/05/22/26/171052226.db2.gz XPBYGYFJOZXYOE-AATRIKPKSA-N 0 0 172.180 0.669 50 30 ACEARN CCO/C=N/C#N 34027297 171052358 /nfs/dbraw/zinc/05/23/58/171052358.db2.gz MWIGGUZSIJZLJM-GQCTYLIASA-N 0 0 98.105 0.532 50 30 ACEARN N#Cc1ccc(ON)cc1 33945662 171052401 /nfs/dbraw/zinc/05/24/01/171052401.db2.gz KJYWSKLWGHSQEP-UHFFFAOYSA-N 0 0 134.138 0.811 50 30 in-vitro ACEARN CC1(C)O[C@@H]2C=CC(=O)[C@@H]2O1 34128820 171052958 /nfs/dbraw/zinc/05/29/58/171052958.db2.gz UWXUDHGKUWPPGB-RQJHMYQMSA-N 0 0 154.165 0.645 50 30 in-vitro ACEARN N#CC1(C#N)CCOCC1 34316300 171054446 /nfs/dbraw/zinc/05/44/46/171054446.db2.gz BZWZQQPETNQTFG-UHFFFAOYSA-N 0 0 136.154 0.830 50 30 in-vitro ACEARN N#Cc1ccc2[nH]c(=O)oc2c1 34380678 171054960 /nfs/dbraw/zinc/05/49/60/171054960.db2.gz QHRWXMSWKMRKEK-UHFFFAOYSA-N 0 0 160.132 0.993 50 30 ACEARN N#Cc1ccc2nc[nH]c(=O)c2c1 34348127 171055056 /nfs/dbraw/zinc/05/50/56/171055056.db2.gz VXISBCZDQLPLJO-UHFFFAOYSA-N 0 0 171.159 0.795 50 30 in-vitro ACEARN CC(C)C(O)=CC=O 34364429 171055091 /nfs/dbraw/zinc/05/50/91/171055091.db2.gz ZJCLDUPTGISKMK-UHFFFAOYSA-N 0 0 114.144 0.801 50 30 ACEARN N#Cc1ncc(Cl)nc1N 34611874 171056394 /nfs/dbraw/zinc/05/63/94/171056394.db2.gz FSVRTOKNIQGMQP-UHFFFAOYSA-N 0 0 154.560 0.584 50 30 in-vitro ACEARN N#CCCCC=O 34582190 171056464 /nfs/dbraw/zinc/05/64/64/171056464.db2.gz FNEARBHZFXEPFD-UHFFFAOYSA-N 0 0 97.117 0.879 50 30 ACEARN [NH3+]CC[N-]C(=O)C(F)(F)F 34924886 171057062 /nfs/dbraw/zinc/05/70/62/171057062.db2.gz ZMBJWQJITKNQAY-UHFFFAOYSA-N 0 0 156.107 0.464 50 30 in-vitro ACEARN COCC(=O)C1(C#N)CC1 34929009 171057105 /nfs/dbraw/zinc/05/71/05/171057105.db2.gz PKNHTBBCTHWKIF-UHFFFAOYSA-N 0 0 139.154 0.506 50 30 ACEARN N#CC1(CO)CC1 34928959 171057283 /nfs/dbraw/zinc/05/72/83/171057283.db2.gz QMCQBAJOOAMKBX-UHFFFAOYSA-N 0 0 97.117 0.282 50 30 in-vitro ACEARN C#CCCNC(=O)NCC 69792001 171057930 /nfs/dbraw/zinc/05/79/30/171057930.db2.gz UMUDHZCERWCLEA-UHFFFAOYSA-N 0 0 140.186 0.329 50 30 ACEARN C#CCCNC(=O)c1ccc[nH]c1=O 69791802 171057950 /nfs/dbraw/zinc/05/79/50/171057950.db2.gz ROUXCDUEEVSDEJ-UHFFFAOYSA-N 0 0 190.202 0.128 50 30 ACEARN COC(=O)c1c(C#N)cncc1OC 35270504 171058275 /nfs/dbraw/zinc/05/82/75/171058275.db2.gz CSOQJJMRYXTKLS-UHFFFAOYSA-N 0 0 192.174 0.748 50 30 in-vitro ACEARN CCOC(=O)CSCC#N 35155137 171058282 /nfs/dbraw/zinc/05/82/82/171058282.db2.gz AKLQNZNINGMXBC-UHFFFAOYSA-N 0 0 159.210 0.806 50 30 ACEARN C#CCCNC(=O)C1CCC1 69791793 171058475 /nfs/dbraw/zinc/05/84/75/171058475.db2.gz KJKBIGDLUULJQC-UHFFFAOYSA-N 0 0 151.209 0.926 50 30 ACEARN C#CCCNC(=O)c1ccno1 69791953 171058515 /nfs/dbraw/zinc/05/85/15/171058515.db2.gz OJYDBJFKEKSKER-UHFFFAOYSA-N 0 0 164.164 0.428 50 30 ACEARN C#CCCNC(=O)c1ccc(=O)[nH]c1 70246762 171060473 /nfs/dbraw/zinc/06/04/73/171060473.db2.gz XWKICBCVUJKWPO-UHFFFAOYSA-N 0 0 190.202 0.128 50 30 ACEARN N#CC1(N)CCOCC1 36305008 171060592 /nfs/dbraw/zinc/06/05/92/171060592.db2.gz RNLRIDPDRLEOSF-UHFFFAOYSA-N 0 0 126.159 0.018 50 30 in-vitro ACEARN COc1ccccc1CC(=O)NO 36382876 171060858 /nfs/dbraw/zinc/06/08/58/171060858.db2.gz ZDIXJJWJYFKZDS-UHFFFAOYSA-N 0 0 181.191 0.743 50 30 ACEARN N#CCCCCO 36757560 171061574 /nfs/dbraw/zinc/06/15/74/171061574.db2.gz ISCJLIJIOFOWTR-UHFFFAOYSA-N 0 0 99.133 0.673 50 30 ACEARN C#CCCNS(=O)(=O)CCC 70640808 171063228 /nfs/dbraw/zinc/06/32/28/171063228.db2.gz OWHFARYZAKVMGQ-UHFFFAOYSA-N 0 0 175.253 0.339 50 30 ACEARN C#CCCNC(=O)COCC 70640772 171063340 /nfs/dbraw/zinc/06/33/40/171063340.db2.gz OCAHBVFXKBNKPX-UHFFFAOYSA-N 0 0 155.197 0.162 50 30 ACEARN C#CCCNC(=O)C1CC1 70640771 171063434 /nfs/dbraw/zinc/06/34/34/171063434.db2.gz AXOSHOVXWSCIPV-UHFFFAOYSA-N 0 0 137.182 0.536 50 30 ACEARN N#CCCCn1ccc(N)n1 37418684 171064041 /nfs/dbraw/zinc/06/40/41/171064041.db2.gz SNKDETKBCPNBLO-UHFFFAOYSA-N 0 0 150.185 0.769 50 30 in-vitro ACEARN N#Cc1ncc(F)cn1 37594165 171064718 /nfs/dbraw/zinc/06/47/18/171064718.db2.gz GAIUVAWQVCEHIS-UHFFFAOYSA-N 0 0 123.090 0.487 50 30 in-vitro ACEARN Cc1ccc(C#N)[n+]([O-])c1 39051235 171064818 /nfs/dbraw/zinc/06/48/18/171064818.db2.gz UBYIZILZMDHIBP-UHFFFAOYSA-N 0 0 134.138 0.500 50 30 in-vitro ACEARN N#Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1 72191026 171066162 /nfs/dbraw/zinc/06/61/62/171066162.db2.gz VCWFFRSGXGEFIO-QMMMGPOBSA-N 0 0 176.175 0.643 50 30 biogenic ACEARN CN1CCCC[C@H](C=O)C1=O 39062815 171068453 /nfs/dbraw/zinc/06/84/53/171068453.db2.gz HSPAARAHYPTIRW-SSDOTTSWSA-N 0 0 155.197 0.444 50 30 ACEARN CN1CCCC[C@@H](C=O)C1=O 39062817 171068717 /nfs/dbraw/zinc/06/87/17/171068717.db2.gz HSPAARAHYPTIRW-ZETCQYMHSA-N 0 0 155.197 0.444 50 30 ACEARN C=C(C[NH+]1CCCC1)C(=O)[O-] 38582506 171070199 /nfs/dbraw/zinc/07/01/99/171070199.db2.gz NJQWKGMEAUKIKT-UHFFFAOYSA-N 0 0 155.197 0.723 50 30 in-vitro ACEARN N#Cc1ncc(N)cc1F 39050183 171071234 /nfs/dbraw/zinc/07/12/34/171071234.db2.gz BDXBWOYRUFHMKG-UHFFFAOYSA-N 0 0 137.117 0.675 50 30 in-vitro ACEARN N#Cc1ncc([O-])cn1 39052257 171071285 /nfs/dbraw/zinc/07/12/85/171071285.db2.gz UFZDLOQYHSUCOS-UHFFFAOYSA-N 0 0 121.099 0.054 50 30 in-vitro ACEARN Cc1ccnc(C#N)c1N 39051077 171071483 /nfs/dbraw/zinc/07/14/83/171071483.db2.gz PPCUMFOTLCXWPC-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN Cc1ccnc(C#N)n1 39052871 171071656 /nfs/dbraw/zinc/07/16/56/171071656.db2.gz XXQWGLMZNGIYQY-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN CN(C)c1ncc(C#N)cn1 39053111 171071841 /nfs/dbraw/zinc/07/18/41/171071841.db2.gz MAZVPRHAAVLJLK-UHFFFAOYSA-N 0 0 148.169 0.414 50 30 ACEARN COC(=O)[C@@H]1CC[C@H]1C=O 39061202 171071866 /nfs/dbraw/zinc/07/18/66/171071866.db2.gz OQZAJVAZYFQWLP-NTSWFWBYSA-N 0 0 142.154 0.385 50 30 ACEARN CC(=O)C(=O)C=CN(C)C 39069109 171073094 /nfs/dbraw/zinc/07/30/94/171073094.db2.gz MRVFGTQURWFKLE-SNAWJCMRSA-N 0 0 141.170 0.220 50 30 ACEARN N/C(=N/O)c1ccc(F)cn1 39088629 171074118 /nfs/dbraw/zinc/07/41/18/171074118.db2.gz VDYBLESITQNCAL-UHFFFAOYSA-N 0 0 155.132 0.315 50 30 ACEARN COC(=O)[C@@H]1CCCN1CCC#N 39116493 171075810 /nfs/dbraw/zinc/07/58/10/171075810.db2.gz GQYOEHUBVUFLPY-QMMMGPOBSA-N 0 0 182.223 0.537 50 30 ACEARN N#Cc1ccc2c(c1)NC(=O)CO2 39147851 171076883 /nfs/dbraw/zinc/07/68/83/171076883.db2.gz WCBILQWUWLALFZ-UHFFFAOYSA-N 0 0 174.159 0.889 50 30 ACEARN COC(=O)[C@@H]1CC[C@H](C=O)C1 39298502 171077960 /nfs/dbraw/zinc/07/79/60/171077960.db2.gz DHVYLYFSTLOVFO-NKWVEPMBSA-N 0 0 156.181 0.775 50 30 ACEARN N#Cc1ccc[nH]c1=O 39280629 171078106 /nfs/dbraw/zinc/07/81/06/171078106.db2.gz HELYUXSLDDBUOQ-YFKPBYRVSA-N 0 0 120.111 0.293 50 30 ACEARN CO[C@@H](C)CC#N 39307136 171078178 /nfs/dbraw/zinc/07/81/78/171078178.db2.gz WOAZYIVRCPMLHX-YFKPBYRVSA-N 0 0 99.133 0.935 50 30 ACEARN C#CCOC[C@@H](C)O 39347595 171079040 /nfs/dbraw/zinc/07/90/40/171079040.db2.gz GZCWLCBFPRFLKL-ZCFIWIBFSA-N 0 0 114.144 0.017 50 30 ACEARN CC(C)(C)C(=O)Cn1cnc(C#N)n1 40034693 171079636 /nfs/dbraw/zinc/07/96/36/171079636.db2.gz ONKJNFQPFYHBLW-UHFFFAOYSA-N 0 0 192.222 0.765 50 30 ACEARN N#CC1(N2C(=O)C=CC2=O)CCCC1 40365935 171080719 /nfs/dbraw/zinc/08/07/19/171080719.db2.gz SZSNKEUHKRCKMU-UHFFFAOYSA-N 0 0 190.202 0.748 50 30 in-vitro ACEARN N#Cc1c(N)ncnc1Cl 40448783 171081111 /nfs/dbraw/zinc/08/11/11/171081111.db2.gz MAVMFCKRFRCMLE-UHFFFAOYSA-N 0 0 154.560 0.584 50 30 in-vitro ACEARN CC1(C)COCCN1CC#N 42462045 171085548 /nfs/dbraw/zinc/08/55/48/171085548.db2.gz YQSPMVHAZWELIC-UHFFFAOYSA-N 0 0 154.213 0.621 50 30 in-vitro ACEARN CC(=O)Nc1cccc(/C(N)=N/O)c1 42273013 171085689 /nfs/dbraw/zinc/08/56/89/171085689.db2.gz GIPMGCDDYKWWOI-UHFFFAOYSA-N 0 0 193.206 0.740 50 30 ACEARN N#CCC(C#N)(C#N)CC#N 44069522 171088693 /nfs/dbraw/zinc/08/86/93/171088693.db2.gz RAFBXJGDOLMWDJ-UHFFFAOYSA-N 0 0 144.137 0.847 50 30 in-vitro ACEARN N#CCC1OCCO1 44075531 171089219 /nfs/dbraw/zinc/08/92/19/171089219.db2.gz PSGGISCDILSVMS-UHFFFAOYSA-N 0 0 113.116 0.273 50 30 in-vitro ACEARN CO[C@@H](C)CCOC(=O)CS 45028202 171091026 /nfs/dbraw/zinc/09/10/26/171091026.db2.gz FVOSQWCSFOEXOP-LURJTMIESA-N 0 0 178.253 0.884 50 30 in-vitro ACEARN N#Cc1ccc2c(n1)NC(=O)C2 44712833 171091242 /nfs/dbraw/zinc/09/12/42/171091242.db2.gz IIXUXTXVHOVQCP-UHFFFAOYSA-N 0 0 159.148 0.448 50 30 in-vitro ACEARN N#C[C@H](N)C1CC(F)(F)C1 44830678 171091530 /nfs/dbraw/zinc/09/15/30/171091530.db2.gz KGGPTXQEQKSAID-YFKPBYRVSA-N 0 0 146.140 0.883 50 30 in-vitro ACEARN N#C[C@@H](N)C1CC(F)(F)C1 44830675 171091656 /nfs/dbraw/zinc/09/16/56/171091656.db2.gz KGGPTXQEQKSAID-RXMQYKEDSA-N 0 0 146.140 0.883 50 30 in-vitro ACEARN C#CCC[NH+]1CCC(C(=O)[O-])CC1 35300338 171213474 /nfs/dbraw/zinc/21/34/74/171213474.db2.gz SUBHKACTNOXBTQ-UHFFFAOYSA-N 0 0 181.235 0.806 50 30 ACEARN N#CCC(=O)[C@@H]1CCOC1 48627004 171094000 /nfs/dbraw/zinc/09/40/00/171094000.db2.gz FUXCNUVQVSLRSP-ZCFIWIBFSA-N 0 0 139.154 0.506 50 30 ACEARN N#CCC(=O)[C@H]1CCOC1 48627007 171094146 /nfs/dbraw/zinc/09/41/46/171094146.db2.gz FUXCNUVQVSLRSP-LURJTMIESA-N 0 0 139.154 0.506 50 30 ACEARN COC(=O)[C@H]1CCCN1CCC#N 50050686 171095852 /nfs/dbraw/zinc/09/58/52/171095852.db2.gz GQYOEHUBVUFLPY-MRVPVSSYSA-N 0 0 182.223 0.537 50 30 ACEARN Cc1ccc(C#N)cc1S(N)(=O)=O 50436567 171096553 /nfs/dbraw/zinc/09/65/53/171096553.db2.gz IAHUULOIHAFWOM-UHFFFAOYSA-N 0 0 196.231 0.514 50 30 in-vitro ACEARN N#CC1(NCCO)CCC1 53708025 171098383 /nfs/dbraw/zinc/09/83/83/171098383.db2.gz ZKCGLRFUQYMDNW-UHFFFAOYSA-N 0 0 140.186 0.015 50 30 ACEARN C/C=C/C#CCCO 52508122 171098599 /nfs/dbraw/zinc/09/85/99/171098599.db2.gz LCORZGDNSGLGTG-NSCUHMNNSA-N 0 0 110.156 0.948 50 30 ACEARN OC/N=C/c1ccc2c(c1)OCO2 57312134 171100127 /nfs/dbraw/zinc/10/01/27/171100127.db2.gz LPWKLIFQBCRSGE-ONNFQVAWSA-N 0 0 179.175 0.784 50 30 ACEARN N#Cc1c(N)nc2n1CCS2 58038097 171100679 /nfs/dbraw/zinc/10/06/79/171100679.db2.gz MYUVFHRJIRMDBA-UHFFFAOYSA-N 0 0 166.209 0.443 50 30 in-vitro ACEARN N#Cc1ccc2c(c1)NC(=O)C2=O 60086722 171102138 /nfs/dbraw/zinc/10/21/38/171102138.db2.gz MVYRNTZGIPPDBF-UHFFFAOYSA-N 0 0 172.143 0.693 50 30 in-vitro ACEARN C#Cc1ccnn1C 69021541 171102325 /nfs/dbraw/zinc/10/23/25/171102325.db2.gz GRYDLSPDPNGPBB-UHFFFAOYSA-N 0 0 106.128 0.401 50 30 in-vitro ACEARN N#CCC(=O)[C@@H]1CCCOC1 62235815 171102959 /nfs/dbraw/zinc/10/29/59/171102959.db2.gz ZNUMXSDGOZCHPG-SSDOTTSWSA-N 0 0 153.181 0.896 50 30 in-vitro ACEARN N#CCC(=O)[C@H]1CCCOC1 62235812 171103033 /nfs/dbraw/zinc/10/30/33/171103033.db2.gz ZNUMXSDGOZCHPG-ZETCQYMHSA-N 0 0 153.181 0.896 50 30 in-vitro ACEARN N#Cc1ncc(Br)c(N)n1 64033658 171104068 /nfs/dbraw/zinc/10/40/68/171104068.db2.gz FAJGUNXTFKHSEF-UHFFFAOYSA-N 0 0 199.011 0.693 50 30 ACEARN C#CCOCC(C)=O 3121853 171105247 /nfs/dbraw/zinc/10/52/47/171105247.db2.gz VFZOZBBQWOKDRK-UHFFFAOYSA-N 0 0 112.128 0.225 50 30 ACEARN N#CC1(CO)CCC1 66324428 171105321 /nfs/dbraw/zinc/10/53/21/171105321.db2.gz NCEHIMDMICMIQF-UHFFFAOYSA-N 0 0 111.144 0.673 50 30 in-vitro ACEARN O=C1C=C(c2ccccc2O)OC1=O 67631147 171105352 /nfs/dbraw/zinc/10/53/52/171105352.db2.gz NCGMKRDYYGGTJR-UHFFFAOYSA-N 0 0 190.154 0.859 50 30 ACEARN C#Cc1ccnn1CC 69024352 171105529 /nfs/dbraw/zinc/10/55/29/171105529.db2.gz RVRLSAKBYXYLEX-UHFFFAOYSA-N 0 0 120.155 0.884 50 30 in-vitro ACEARN N#C[C@@H]1CC(=O)N(CC2CC2)C1 70051530 171105731 /nfs/dbraw/zinc/10/57/31/171105731.db2.gz PZHRRRAURZGFNL-QMMMGPOBSA-N 0 0 164.208 0.768 50 30 in-vitro ACEARN CN1C(=O)CC[C@]1(C)C#N 70453722 171105893 /nfs/dbraw/zinc/10/58/93/171105893.db2.gz LFESTPUNHSGCOI-SSDOTTSWSA-N 0 0 138.170 0.521 50 30 ACEARN N#C[C@@H]1CC(=O)N(C2CCC2)C1 70051689 171105919 /nfs/dbraw/zinc/10/59/19/171105919.db2.gz PDWOWBJVRYJTFV-ZETCQYMHSA-N 0 0 164.208 0.911 50 30 in-vitro ACEARN CN1C(=O)CC[C@@]1(C)C#N 70453723 171106100 /nfs/dbraw/zinc/10/61/00/171106100.db2.gz LFESTPUNHSGCOI-ZETCQYMHSA-N 0 0 138.170 0.521 50 30 ACEARN N#Cc1ccc2nncn2c1 71790939 171108435 /nfs/dbraw/zinc/10/84/35/171108435.db2.gz PWBFVMLRMGKYEM-UHFFFAOYSA-N 0 0 144.137 0.601 50 30 in-vitro ACEARN Cc1ccnc(/C(N)=N/O)c1 72226005 171109964 /nfs/dbraw/zinc/10/99/64/171109964.db2.gz XLWYLNDWBHKPMO-UHFFFAOYSA-N 0 0 151.169 0.485 50 30 ACEARN N#C[C@@H](N)CC(F)(F)F 72208584 171110009 /nfs/dbraw/zinc/11/00/09/171110009.db2.gz OASWSWVWYJBREJ-VKHMYHEASA-N 0 0 138.092 0.790 50 30 in-vitro ACEARN N#C[C@H](N)CC(F)(F)F 72208585 171110067 /nfs/dbraw/zinc/11/00/67/171110067.db2.gz OASWSWVWYJBREJ-GSVOUGTGSA-N 0 0 138.092 0.790 50 30 in-vitro ACEARN N#Cc1ncc2cc(CO)[nH]c2n1 72319653 171110680 /nfs/dbraw/zinc/11/06/80/171110680.db2.gz FLPFOHNRUGHHNH-UHFFFAOYSA-N 0 0 174.163 0.322 50 30 ACEARN CC(C)(O)CCOS(C)(=O)=O 72266343 171111070 /nfs/dbraw/zinc/11/10/70/171111070.db2.gz DZXWFXLOGKAJLQ-UHFFFAOYSA-N 0 0 182.241 0.124 50 30 in-vitro ACEARN N#Cc1ncc(F)cc1N 72265860 171111274 /nfs/dbraw/zinc/11/12/74/171111274.db2.gz FBVUOJDYRBJEKY-UHFFFAOYSA-N 0 0 137.117 0.675 50 30 in-vitro ACEARN NC(=S)NNC=C1CCCCC1=O 72433983 171111306 /nfs/dbraw/zinc/11/13/06/171111306.db2.gz HUKGNSSJKYAYBE-UEEORIODSA-N 0 0 199.279 0.565 50 30 ACEARN NC(=S)NNC=C1CCCCC1=O 72433985 171111343 /nfs/dbraw/zinc/11/13/43/171111343.db2.gz HUKGNSSJKYAYBE-XREMMQICSA-N 0 0 199.279 0.565 50 30 ACEARN N#CCCNC(=O)c1ccncc1 15781964 171115102 /nfs/dbraw/zinc/11/51/02/171115102.db2.gz WVLYPLNCVSVOQL-UHFFFAOYSA-N 0 0 175.191 0.725 50 30 ACEARN N#Cc1ncc(CCCO)cc1N 77011217 171119756 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30 ACEARN CCC1(C#N)COC1 95630322 171136869 /nfs/dbraw/zinc/13/68/69/171136869.db2.gz DPUBRFLYKUYNDL-UHFFFAOYSA-N 0 0 111.144 0.937 50 30 in-vitro ACEARN SC1COC1 95742663 171138386 /nfs/dbraw/zinc/13/83/86/171138386.db2.gz IIHDGFSXMNLJKC-UHFFFAOYSA-N 0 0 90.147 0.315 50 30 in-vitro ACEARN N#CC12CC(CCN1)C2 95743380 171138733 /nfs/dbraw/zinc/13/87/33/171138733.db2.gz OCKIVYHVBDUEQZ-UHFFFAOYSA-N 0 0 122.171 0.652 50 30 ACEARN CC1(C)COS(=O)(=O)OC1 95811022 171139789 /nfs/dbraw/zinc/13/97/89/171139789.db2.gz TVAKWODGKZEADD-UHFFFAOYSA-N 0 0 166.198 0.304 50 30 in-vitro ACEARN CC1(C)COS(=O)OC1 96334152 171141448 /nfs/dbraw/zinc/14/14/48/171141448.db2.gz MBWNQWVADQDHDU-UHFFFAOYSA-N 0 0 150.199 0.638 50 30 ACEARN N#Cc1c(N)cn2c1CCC2 96511552 171141615 /nfs/dbraw/zinc/14/16/15/171141615.db2.gz BLNBRCWCCVJYML-UHFFFAOYSA-N 0 0 147.181 0.888 50 30 ACEARN N#CCC1=NC(=O)CS1 96797940 171141748 /nfs/dbraw/zinc/14/17/48/171141748.db2.gz LXFWWRBPFWGVJT-UHFFFAOYSA-N 0 0 140.167 0.572 50 30 in-vitro ACEARN N#Cc1c(F)ccc(N)c1N 97441988 171142265 /nfs/dbraw/zinc/14/22/65/171142265.db2.gz KPWNEHDUTNGHCR-UHFFFAOYSA-N 0 0 151.144 0.862 50 30 ACEARN N#Cc1ccc2c(c1)NC(=O)[C@H](O)C2 98178816 171142957 /nfs/dbraw/zinc/14/29/57/171142957.db2.gz UZJXDJJAAZEWJT-SECBINFHSA-N 0 0 188.186 0.414 50 30 ACEARN N#Cc1ccc2c(c1)NC(=O)[C@@H](O)C2 98178817 171143107 /nfs/dbraw/zinc/14/31/07/171143107.db2.gz UZJXDJJAAZEWJT-VIFPVBQESA-N 0 0 188.186 0.414 50 30 ACEARN O=C1C=C(O)CC1 100094031 171143631 /nfs/dbraw/zinc/14/36/31/171143631.db2.gz GGWUYXFIBJPQCE-UHFFFAOYSA-N 0 0 98.101 0.791 50 30 in-vitro ACEARN N#CC(=N)C(=N)C#N 100124668 171143664 /nfs/dbraw/zinc/14/36/64/171143664.db2.gz JUFLTGRGLUCRCU-UHFFFAOYSA-N 0 0 106.088 0.073 50 30 in-vitro ACEARN CC(=O)C(=CN)C(C)=O 100104734 171143810 /nfs/dbraw/zinc/14/38/10/171143810.db2.gz CGHZFGVFWZGUPK-UHFFFAOYSA-N 0 0 127.143 0.007 50 30 ACEARN COC(=N)CC#N 100067810 171143855 /nfs/dbraw/zinc/14/38/55/171143855.db2.gz NLPAKSHMMNFZGT-UHFFFAOYSA-N 0 0 98.105 0.524 50 30 ACEARN CCN1C(=O)/C(=N\N)c2ccccc21 100192233 171144387 /nfs/dbraw/zinc/14/43/87/171144387.db2.gz OWZFTGKVBIKFDD-XFXZXTDPSA-N 0 0 189.218 0.716 50 30 ACEARN CCO/C=N\C#N 100783614 171145448 /nfs/dbraw/zinc/14/54/48/171145448.db2.gz MWIGGUZSIJZLJM-XQRVVYSFSA-N 0 0 98.105 0.532 50 30 ACEARN N/C(=N/O)c1ccc(/C=N\O)cc1 101789578 171145994 /nfs/dbraw/zinc/14/59/94/171145994.db2.gz VSSRMISGFCHEFY-YHYXMXQVSA-N 0 0 179.179 0.589 50 30 ACEARN N#Cc1ccccc1C#CCO 2525642 171155480 /nfs/dbraw/zinc/15/54/80/171155480.db2.gz ABSXJTJGIGJBOE-UHFFFAOYSA-N 0 0 157.172 0.902 50 30 in-vitro ACEARN C#CCO[C@H](C)C(=O)OC 238853532 171157493 /nfs/dbraw/zinc/15/74/93/171157493.db2.gz JWBIJGCMAURQHW-ZCFIWIBFSA-N 0 0 142.154 0.198 50 30 ACEARN CC1(C)OC(C)(C)/C(=N\O)C1=O 12341735 171158684 /nfs/dbraw/zinc/15/86/84/171158684.db2.gz MMTMRKPVBYTMIY-UITAMQMPSA-N 0 0 171.196 0.973 50 30 ACEARN CC#CCOC(C)=O 2555299 171159602 /nfs/dbraw/zinc/15/96/02/171159602.db2.gz ZSMZQEFXKCGILJ-UHFFFAOYSA-N 0 0 112.128 0.573 50 30 ACEARN CC1(C)OC(=O)C([N+]#N)=C([O-])O1 100798298 171159863 /nfs/dbraw/zinc/15/98/63/171159863.db2.gz YRCVEMYVKSXPLM-UHFFFAOYSA-O 0 0 171.132 0.876 50 30 in-vitro ACEARN N#Cc1ccc([C@H](O)CO)cc1 34515211 171160718 /nfs/dbraw/zinc/16/07/18/171160718.db2.gz ILWNTXCQEVRGRH-SECBINFHSA-N 0 0 163.176 0.584 50 30 ACEARN N#Cc1ccc([C@@H](O)CO)cc1 34515212 171160800 /nfs/dbraw/zinc/16/08/00/171160800.db2.gz ILWNTXCQEVRGRH-VIFPVBQESA-N 0 0 163.176 0.584 50 30 ACEARN C#CC(=O)CC 5768026 171161275 /nfs/dbraw/zinc/16/12/75/171161275.db2.gz GBCOTHPVQOTZKQ-UHFFFAOYSA-N 0 0 82.102 0.599 50 30 ACEARN N#CCCNc1nncs1 3165553 171161690 /nfs/dbraw/zinc/16/16/90/171161690.db2.gz XBDWCFOFPCHOME-UHFFFAOYSA-N 0 0 154.198 0.864 50 30 ACEARN COC1=CC(=O)C=C(C)C1=O 1600182 171161859 /nfs/dbraw/zinc/16/18/59/171161859.db2.gz HVGWDVJUMODUIZ-UHFFFAOYSA-N 0 0 152.149 0.615 50 30 ACEARN CC1(C)OC(C)(C)/C(=N/O)C1=O 101277919 171163105 /nfs/dbraw/zinc/16/31/05/171163105.db2.gz MMTMRKPVBYTMIY-WEVVVXLNSA-N 0 0 171.196 0.973 50 30 ACEARN C#Cc1ccccc1CC(N)=O 147758954 171163848 /nfs/dbraw/zinc/16/38/48/171163848.db2.gz GDTPIGQXNMUFMV-UHFFFAOYSA-N 0 0 159.188 0.696 50 30 ACEARN N#CCCNCCN1CCCC1=O 4989781 171164479 /nfs/dbraw/zinc/16/44/79/171164479.db2.gz HGZOYFLXLKNJHY-UHFFFAOYSA-N 0 0 181.239 0.112 50 30 ACEARN N#CCCOCCSc1nc[nH]n1 6925570 171164823 /nfs/dbraw/zinc/16/48/23/171164823.db2.gz ILUCSNUQNUIVKK-UHFFFAOYSA-N 0 0 198.251 0.827 50 30 ACEARN C#CCNC(=O)COc1ccccc1 12940332 171166976 /nfs/dbraw/zinc/16/69/76/171166976.db2.gz LQSFTBHMUQYHFI-UHFFFAOYSA-N 0 0 189.214 0.815 50 30 ACEARN N#CCNC(=O)c1cc[nH]c1 82522373 171172488 /nfs/dbraw/zinc/17/24/88/171172488.db2.gz ZEKJYXFFVBYXNM-UHFFFAOYSA-N 0 0 149.153 0.268 50 30 ACEARN N#CC12CC(CO)(C1)C2 200299549 171172974 /nfs/dbraw/zinc/17/29/74/171172974.db2.gz ICMZHMYZIPFSKI-UHFFFAOYSA-N 0 0 123.155 0.673 50 30 in-vitro ACEARN C=CCOC(=O)C(=O)OCC=C 1680399 171173308 /nfs/dbraw/zinc/17/33/08/171173308.db2.gz BKXRKRANFLFTFU-UHFFFAOYSA-N 0 0 170.164 0.445 50 30 ACEARN C=C(COC(C)=O)C(=O)OC 38482089 171173730 /nfs/dbraw/zinc/17/37/30/171173730.db2.gz IMOQCGSCOCUDGV-UHFFFAOYSA-N 0 0 158.153 0.279 50 30 ACEARN C#CCNC(=O)Nc1cc(C)on1 38342102 171173876 /nfs/dbraw/zinc/17/38/76/171173876.db2.gz SCGNVNOOYGDAKN-UHFFFAOYSA-N 0 0 179.179 0.738 50 30 in-vitro ACEARN C#CCNC(=O)OCC(F)(F)F 38342232 171174118 /nfs/dbraw/zinc/17/41/18/171174118.db2.gz NTLRNEOIYOKNMA-UHFFFAOYSA-N 0 0 181.113 0.908 50 30 in-vitro ACEARN C#CCOC(=O)n1ccnc1 39087617 171175642 /nfs/dbraw/zinc/17/56/42/171175642.db2.gz LLVCOZOEWQQTAV-UHFFFAOYSA-N 0 0 150.137 0.501 50 30 ACEARN C#C[C@@H](CO)NC(=O)OC(C)(C)C 39094522 171179650 /nfs/dbraw/zinc/17/96/50/171179650.db2.gz LFPILXPLMVYREQ-ZETCQYMHSA-N 0 0 185.223 0.505 50 30 in-vitro ACEARN N#CC1(OCCO)CCOCC1 220954845 171182365 /nfs/dbraw/zinc/18/23/65/171182365.db2.gz DBVIQERKJKBJPJ-UHFFFAOYSA-N 0 0 171.196 0.068 50 30 in-vitro ACEARN C#CCNC(=O)N(CC=C)C1CC1 95458687 171185618 /nfs/dbraw/zinc/18/56/18/171185618.db2.gz GYXPBWHQQSSTBX-UHFFFAOYSA-N 0 0 178.235 0.980 50 30 ACEARN C#CCOCCOC(=O)C=C 96307092 171185859 /nfs/dbraw/zinc/18/58/59/171185859.db2.gz QRAIBQFSMDTSQE-UHFFFAOYSA-N 0 0 154.165 0.365 50 30 in-vitro ACEARN N#Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1 95533125 171186125 /nfs/dbraw/zinc/18/61/25/171186125.db2.gz VCWFFRSGXGEFIO-MRVPVSSYSA-N 0 0 176.175 0.643 50 30 biogenic ACEARN C=CC(=O)C=C 95081762 171186162 /nfs/dbraw/zinc/18/61/62/171186162.db2.gz UCUUFSAXZMGPGH-UHFFFAOYSA-N 0 0 82.102 0.928 50 30 ACEARN N#Cc1nccc2c1OCCO2 238582847 171186719 /nfs/dbraw/zinc/18/67/19/171186719.db2.gz HGYCKKOLUNSWIW-UHFFFAOYSA-N 0 0 162.148 0.724 50 30 ACEARN N#Cc1n[nH]c(C2CC2)n1 253393767 171187265 /nfs/dbraw/zinc/18/72/65/171187265.db2.gz UBZTXIGRPWZEFQ-UHFFFAOYSA-N 0 0 134.142 0.554 50 30 ACEARN NC1=C([N+](=O)[O-])CCCC1 100291897 171187420 /nfs/dbraw/zinc/18/74/20/171187420.db2.gz HQVNGBWTRCSNIL-UHFFFAOYSA-N 0 0 142.158 0.353 50 30 ACEARN C#C[C@@H]([NH3+])[C@@H]1CCCO1 83947719 171188172 /nfs/dbraw/zinc/18/81/72/171188172.db2.gz GLIYPZPVBJJGAP-RQJHMYQMSA-N 0 0 125.171 0.126 50 30 in-vitro ACEARN C#CCN1C[C@H](C)O[C@H](C)C1 39136773 171188857 /nfs/dbraw/zinc/18/88/57/171188857.db2.gz MIZZHIJHLUWAGH-DTORHVGOSA-N 0 0 153.225 0.729 50 30 ACEARN C#Cc1cn(C)nc1C 39204093 171189021 /nfs/dbraw/zinc/18/90/21/171189021.db2.gz DEQRCEZDXARLDX-UHFFFAOYSA-N 0 0 120.155 0.710 50 30 in-vitro ACEARN C#CCCC[C@@H]([NH3+])C(=O)[O-] 43867399 171189230 /nfs/dbraw/zinc/18/92/30/171189230.db2.gz IJQLLGJUHGAQIC-ZCFIWIBFSA-N 0 0 141.170 0.202 50 30 in-vitro ACEARN C#CCNC(=O)[C@@H]1C[C@@H]1C 41634878 171189390 /nfs/dbraw/zinc/18/93/90/171189390.db2.gz HNSJYRXUDCSGRE-NKWVEPMBSA-N 0 0 137.182 0.392 50 30 ACEARN C#Cc1cccc2c1C(=O)C(=O)N2 40564675 171189395 /nfs/dbraw/zinc/18/93/95/171189395.db2.gz MWOQOTSLYZKRIQ-UHFFFAOYSA-N 0 0 171.155 0.803 50 30 ACEARN C#CC[N@H+]1CCC[C@@H]1CO 42433507 171189447 /nfs/dbraw/zinc/18/94/47/171189447.db2.gz MFSYXXIWVDCEDQ-MRVPVSSYSA-N 0 0 139.198 0.076 50 30 in-vitro ACEARN C#CCOC[C@H](C)O 39347594 171189529 /nfs/dbraw/zinc/18/95/29/171189529.db2.gz GZCWLCBFPRFLKL-LURJTMIESA-N 0 0 114.144 0.017 50 30 ACEARN C#CC[N@H+]1CCC[C@H]1CO 42433508 171189597 /nfs/dbraw/zinc/18/95/97/171189597.db2.gz MFSYXXIWVDCEDQ-QMMMGPOBSA-N 0 0 139.198 0.076 50 30 in-vitro ACEARN C#CCNC(=O)Cn1nc(C)cc1C 40012185 171189602 /nfs/dbraw/zinc/18/96/02/171189602.db2.gz DJLFNSBNKQFOHJ-UHFFFAOYSA-N 0 0 191.234 0.249 50 30 ACEARN C#CCNC(=O)[C@@H]1C[C@H]1C 41634876 171189645 /nfs/dbraw/zinc/18/96/45/171189645.db2.gz HNSJYRXUDCSGRE-RNFRBKRXSA-N 0 0 137.182 0.392 50 30 ACEARN C#CCCC[C@H]([NH3+])C(=O)[O-] 43867387 171189733 /nfs/dbraw/zinc/18/97/33/171189733.db2.gz IJQLLGJUHGAQIC-LURJTMIESA-N 0 0 141.170 0.202 50 30 in-vitro ACEARN CC#CCCC#CCO 43198864 171189748 /nfs/dbraw/zinc/18/97/48/171189748.db2.gz FEIWDTIQJIBZFW-UHFFFAOYSA-N 0 0 122.167 0.786 50 30 ACEARN C#CCN1CCCCC1=O 39474555 171189756 /nfs/dbraw/zinc/18/97/56/171189756.db2.gz CKLYEKVPUJOEPJ-UHFFFAOYSA-N 0 0 137.182 0.632 50 30 in-vitro ACEARN CC#C[C@@H](O)C[C@H]1C=CC[C@H]1O 43763059 171190090 /nfs/dbraw/zinc/19/00/90/171190090.db2.gz AKCWQHBCFACCDF-OPRDCNLKSA-N 0 0 166.220 0.698 50 30 ACEARN CC#C[C@H](O)C[C@H]1C=CC[C@H]1O 43763058 171190482 /nfs/dbraw/zinc/19/04/82/171190482.db2.gz AKCWQHBCFACCDF-KXUCPTDWSA-N 0 0 166.220 0.698 50 30 ACEARN C#CCNC(=O)Nc1cccnc1 48290544 171192591 /nfs/dbraw/zinc/19/25/91/171192591.db2.gz WMZQLIYGZZWOCJ-UHFFFAOYSA-N 0 0 175.191 0.836 50 30 ACEARN C=CCCC(=O)NCC1(CO)CC1 49461599 171192793 /nfs/dbraw/zinc/19/27/93/171192793.db2.gz FKLMHYSDYUXFFN-UHFFFAOYSA-N 0 0 183.251 0.841 50 30 ACEARN C#CCNC(=O)NC1CC1 49932723 171192799 /nfs/dbraw/zinc/19/27/99/171192799.db2.gz KXEBMAUNGSMZDB-UHFFFAOYSA-N 0 0 138.170 0.081 50 30 in-vitro ACEARN C#Cc1ccnc(N)n1 51971755 171194445 /nfs/dbraw/zinc/19/44/45/171194445.db2.gz NIYUIYKJIYIVFX-UHFFFAOYSA-N 0 0 119.127 0.040 50 30 in-vitro ACEARN C#Cc1ccn(C)n1 72339509 171194756 /nfs/dbraw/zinc/19/47/56/171194756.db2.gz GMCPKTQIHQISHX-UHFFFAOYSA-N 0 0 106.128 0.401 50 30 in-vitro ACEARN C=C[C@@](C)([NH3+])CC(=O)[O-] 72481793 171194784 /nfs/dbraw/zinc/19/47/84/171194784.db2.gz YTFVVVDYASSREI-ZCFIWIBFSA-N 0 0 129.159 0.365 50 30 ACEARN C#CCCNC(C)=O 70640768 171195014 /nfs/dbraw/zinc/19/50/14/171195014.db2.gz ODVZOLHCWVKMBM-UHFFFAOYSA-N 0 0 111.144 0.146 50 30 ACEARN C#Cc1cn(C)nc1C(=O)OC 72336350 171195027 /nfs/dbraw/zinc/19/50/27/171195027.db2.gz WONDBSBPEJBIOM-UHFFFAOYSA-N 0 0 164.164 0.188 50 30 ACEARN C=C[C@@]1(C)CC(=O)N1 72481866 171195286 /nfs/dbraw/zinc/19/52/86/171195286.db2.gz XXSLGFUIKKTRFN-LURJTMIESA-N 0 0 111.144 0.451 50 30 ACEARN C#Cc1cn2ccnc2cn1 72265827 171195306 /nfs/dbraw/zinc/19/53/06/171195306.db2.gz ALNLKKWQOAJCJY-UHFFFAOYSA-N 0 0 143.149 0.711 50 30 ACEARN C#CCOCCOC 73632034 171195309 /nfs/dbraw/zinc/19/53/09/171195309.db2.gz QBAUXHLFPCHTQH-UHFFFAOYSA-N 0 0 114.144 0.283 50 30 ACEARN C#CCCOCC#C 74937703 171195699 /nfs/dbraw/zinc/19/56/99/171195699.db2.gz GJZAKRZEYYCBNX-UHFFFAOYSA-N 0 0 108.140 0.660 50 30 in-vitro ACEARN C=C[C@@H]1O[C@H]2[C@@H]3C[C@@H]([C@H]4O[C@@H]34)[C@H]2O1 254293539 171195786 /nfs/dbraw/zinc/19/57/86/171195786.db2.gz XCASRRBFHDBWLQ-OWQPBRRFSA-N 0 0 180.203 0.700 50 30 ACEARN C=C[C@@H]1O[C@@H]2[C@H](O1)[C@H]1C[C@@H]2[C@H]2O[C@@H]12 254294148 171195811 /nfs/dbraw/zinc/19/58/11/171195811.db2.gz XCASRRBFHDBWLQ-PFEIYZJQSA-N 0 0 180.203 0.700 50 30 ACEARN C#CCN1CCCC[C@@H]1C(=O)NC 90225619 171196367 /nfs/dbraw/zinc/19/63/67/171196367.db2.gz SXMCGABQZKMPRK-SECBINFHSA-N 0 0 180.251 0.220 50 30 in-vitro ACEARN C#CCN1CCCC[C@H]1C(=O)NC 90225618 171196559 /nfs/dbraw/zinc/19/65/59/171196559.db2.gz SXMCGABQZKMPRK-VIFPVBQESA-N 0 0 180.251 0.220 50 30 in-vitro ACEARN C[N+]1(C)CCC[C@@H]1C(=O)[O-] 1531692 171196827 /nfs/dbraw/zinc/19/68/27/171196827.db2.gz CMUNUTVVOOHQPW-ZCFIWIBFSA-O 0 0 144.194 0.310 50 30 biogenic,in-vivo ACEARN C#Cc1cccnc1C(=O)OC 57218763 171196913 /nfs/dbraw/zinc/19/69/13/171196913.db2.gz GXGRTSAWVKPINB-UHFFFAOYSA-N 0 0 161.160 0.850 50 30 ACEARN C#CCN1CCCC[C@H]1C(=O)OC 57218764 171196979 /nfs/dbraw/zinc/19/69/79/171196979.db2.gz KOSWKTCGACCJCX-VIFPVBQESA-N 0 0 181.235 0.647 50 30 in-vitro ACEARN C#C/C(C)=C\CO 1851031 171197108 /nfs/dbraw/zinc/19/71/08/171197108.db2.gz ZSJHASYJQIRSLE-XQRVVYSFSA-N 0 0 96.129 0.558 50 30 ACEARN N#Cc1c(N)oc(=O)c2nnsc12 1416790 171197198 /nfs/dbraw/zinc/19/71/98/171197198.db2.gz ITEMMKYBNNKUPG-UHFFFAOYSA-N 0 0 194.175 0.098 50 30 ACEARN C#CCN1CCCC[C@@H]1C(=O)OC 57218765 171197265 /nfs/dbraw/zinc/19/72/65/171197265.db2.gz KOSWKTCGACCJCX-SECBINFHSA-N 0 0 181.235 0.647 50 30 in-vitro ACEARN C#Cc1cccc(S(N)(=O)=O)c1 58650397 171197275 /nfs/dbraw/zinc/19/72/75/171197275.db2.gz WGEWFHNQCHZZMF-UHFFFAOYSA-N 0 0 181.216 0.315 50 30 in-vitro ACEARN CCO/C=N/c1n[nH]cc1C#N 100343619 171197564 /nfs/dbraw/zinc/19/75/64/171197564.db2.gz UHBUPOJDYPEQHH-WEVVVXLNSA-N 0 0 164.168 0.978 50 30 ACEARN O=S1(=O)OCC2(CC2)CO1 100154902 171197629 /nfs/dbraw/zinc/19/76/29/171197629.db2.gz JIIABAJOYJJDQW-UHFFFAOYSA-N 0 0 164.182 0.058 50 30 ACEARN CS/C(=N/C#N)N1CCOCC1 100379715 171197637 /nfs/dbraw/zinc/19/76/37/171197637.db2.gz STUDYASYNMISQR-VQHVLOKHSA-N 0 0 185.252 0.519 50 30 ACEARN CC(C)(C)C#CC[NH3+] 95725455 171198386 /nfs/dbraw/zinc/19/83/86/171198386.db2.gz KZIPPJINJOKJRI-UHFFFAOYSA-N 0 0 111.188 0.995 50 30 in-vitro ACEARN C#CCNC(=O)NCc1c[nH]nc1C 95949778 171198458 /nfs/dbraw/zinc/19/84/58/171198458.db2.gz DIAFWTUZQLRCFO-UHFFFAOYSA-N 0 0 192.222 0.151 50 30 ACEARN C#CCNC(=O)N1CCC(OC)CC1 65587055 171198955 /nfs/dbraw/zinc/19/89/55/171198955.db2.gz CQYNYRCNTFWOAT-UHFFFAOYSA-N 0 0 196.250 0.440 50 30 ACEARN CC#CCOC(=O)C1=CCC[N@H+](C)C1 64580641 171199092 /nfs/dbraw/zinc/19/90/92/171199092.db2.gz LBFWTPRSXIRKMZ-UHFFFAOYSA-N 0 0 193.246 0.815 50 30 in-vitro ACEARN N#Cc1ncc(C#CCO)cc1F 66054274 171199186 /nfs/dbraw/zinc/19/91/86/171199186.db2.gz HPXMDUOFALQRHH-UHFFFAOYSA-N 0 0 176.150 0.436 50 30 in-vitro ACEARN CNc1ccc(C#N)nc1 96868787 171199500 /nfs/dbraw/zinc/19/95/00/171199500.db2.gz WMBBYSJOTOXRPG-UHFFFAOYSA-N 0 0 133.154 0.995 50 30 in-vitro ACEARN CC#C[C@H](C)O 5158110 171204544 /nfs/dbraw/zinc/20/45/44/171204544.db2.gz HJFRLXPEVRXBQZ-YFKPBYRVSA-N 0 0 84.118 0.391 50 30 ACEARN O=C(/C=C/c1ccncc1)NO 5225001 171204781 /nfs/dbraw/zinc/20/47/81/171204781.db2.gz FHKODKLQSIWYMG-OWOJBTEDSA-N 0 0 164.164 0.600 50 30 ACEARN C#CCCOC(=O)c1ccncn1 4114399 171204823 /nfs/dbraw/zinc/20/48/23/171204823.db2.gz NOTHLYTUGQOWGT-UHFFFAOYSA-N 0 0 176.175 0.657 50 30 ACEARN C#CCOCCOCC#C 6300544 171205451 /nfs/dbraw/zinc/20/54/51/171205451.db2.gz RNHWCSPBGKGOLM-UHFFFAOYSA-N 0 0 138.166 0.286 50 30 in-vitro ACEARN C#C[C@@H](O)C=C 12363479 171205678 /nfs/dbraw/zinc/20/56/78/171205678.db2.gz YALSXYCXTKPOFY-RXMQYKEDSA-N 0 0 82.102 0.167 50 30 ACEARN N#C[C@@H](C(N)=O)c1ccccc1 8580852 171205686 /nfs/dbraw/zinc/20/56/86/171205686.db2.gz DJEAUFPPXDHFCN-MRVPVSSYSA-N 0 0 160.176 0.779 50 30 ACEARN C=C[C@@](C)(O)CC[C@H](O)C(C)(C)O 15120796 171206773 /nfs/dbraw/zinc/20/67/73/171206773.db2.gz CNYFGLAROLNGDG-WCBMZHEXSA-N 0 0 188.267 0.835 50 30 endogenous,in-man ACEARN CC#CC(=O)OCC 396079 171206837 /nfs/dbraw/zinc/20/68/37/171206837.db2.gz FCJJZKCJURDYNF-UHFFFAOYSA-N 0 0 112.128 0.573 50 30 in-vitro ACEARN C#C[C@@H](O)[C@H]1COC(C)(C)O1 15809815 171206840 /nfs/dbraw/zinc/20/68/40/171206840.db2.gz UVXSWVDZLNDNJC-RNFRBKRXSA-N 0 0 156.181 0.132 50 30 ACEARN C=C[C@@](C)(O)CC[C@@H](O)C(C)(C)O 15120797 171206918 /nfs/dbraw/zinc/20/69/18/171206918.db2.gz CNYFGLAROLNGDG-PSASIEDQSA-N 0 0 188.267 0.835 50 30 endogenous,in-man ACEARN C=CCOC(=O)[C@@H](O)C=C 1598480 171207140 /nfs/dbraw/zinc/20/71/40/171207140.db2.gz HOAPRVOMYGIBCZ-LURJTMIESA-N 0 0 142.154 0.263 50 30 in-vitro ACEARN C=C(C)C(=O)N(C)C 1608908 171207143 /nfs/dbraw/zinc/20/71/43/171207143.db2.gz QRWZCJXEAOZAAW-UHFFFAOYSA-N 0 0 113.160 0.651 50 30 in-vitro ACEARN CO[C@@H](C)CC=O 1697379 171207164 /nfs/dbraw/zinc/20/71/64/171207164.db2.gz VVXNMKJDQVBOLT-YFKPBYRVSA-N 0 0 102.133 0.610 50 30 ACEARN CCC#CC(=O)OC 1565356 171207182 /nfs/dbraw/zinc/20/71/82/171207182.db2.gz PUMCQAGLTAGULO-UHFFFAOYSA-N 0 0 112.128 0.573 50 30 ACEARN C=C(Br)C[C@@H]([NH3+])C(=O)[O-] 1584102 171207258 /nfs/dbraw/zinc/20/72/58/171207258.db2.gz YTCSGBSYHNQHFD-SCSAIBSYSA-N 0 0 194.028 0.697 50 30 in-vitro ACEARN C#CCCO 1700120 171207294 /nfs/dbraw/zinc/20/72/94/171207294.db2.gz OTJZCIYGRUNXTP-UHFFFAOYSA-N 0 0 70.091 0.002 50 30 in-vitro ACEARN C=CCOC(=O)C=C 1577261 171207322 /nfs/dbraw/zinc/20/73/22/171207322.db2.gz QTECDUFMBMSHKR-UHFFFAOYSA-N 0 0 112.128 0.902 50 30 in-vitro ACEARN C#C[C@@H](O)C1CC1 1591484 171207339 /nfs/dbraw/zinc/20/73/39/171207339.db2.gz NFQRIJRWUCDRPN-ZCFIWIBFSA-N 0 0 96.129 0.391 50 30 ACEARN C#CC(=O)CCC 1613266 171207372 /nfs/dbraw/zinc/20/73/72/171207372.db2.gz KSJAIMUFADDAOP-UHFFFAOYSA-N 0 0 96.129 0.989 50 30 ACEARN CCC#CC(=O)OCC 1732419 171207426 /nfs/dbraw/zinc/20/74/26/171207426.db2.gz XDPRPKSTFBPPHU-UHFFFAOYSA-N 0 0 126.155 0.963 50 30 ACEARN C#CCOC(=O)CCC(=O)OCC#C 1605852 171207438 /nfs/dbraw/zinc/20/74/38/171207438.db2.gz MNANQFINLWEMEJ-UHFFFAOYSA-N 0 0 194.186 0.119 50 30 ACEARN C#C[C@@H](O)C(C)C 1621717 171207501 /nfs/dbraw/zinc/20/75/01/171207501.db2.gz UTIFIONYBLSHIL-ZCFIWIBFSA-N 0 0 98.145 0.637 50 30 in-vitro ACEARN CCCC#CC(=O)OC 1565358 171207600 /nfs/dbraw/zinc/20/76/00/171207600.db2.gz DHZPZBFOJDXEHS-UHFFFAOYSA-N 0 0 126.155 0.963 50 30 ACEARN C=CCOC(=O)CC(C)=O 1609020 171207604 /nfs/dbraw/zinc/20/76/04/171207604.db2.gz AXLMPTNTPOWPLT-UHFFFAOYSA-N 0 0 142.154 0.695 50 30 in-vitro ACEARN CC#CC(=O)OC 1765591 171207645 /nfs/dbraw/zinc/20/76/45/171207645.db2.gz UJQCANQILFWSDJ-UHFFFAOYSA-N 0 0 98.101 0.183 50 30 in-vitro ACEARN CC#CCCCO 1845541 171207816 /nfs/dbraw/zinc/20/78/16/171207816.db2.gz VNUUMNNQQSAYCU-UHFFFAOYSA-N 0 0 98.145 0.782 50 30 ACEARN CC[NH+](CC)CC#C[C@H](C)OCCO 2310065 171207828 /nfs/dbraw/zinc/20/78/28/171207828.db2.gz PFFWGNGIBNCADR-NSHDSACASA-N 0 0 199.294 0.729 50 30 ACEARN CCC#C[C@@H](C)O 2041080 171207857 /nfs/dbraw/zinc/20/78/57/171207857.db2.gz IFCAMPHNVKBSTF-ZCFIWIBFSA-N 0 0 98.145 0.781 50 30 ACEARN CCC#CC[NH+](C)C 2390372 171207859 /nfs/dbraw/zinc/20/78/59/171207859.db2.gz XOJYPYPTLZUHAG-UHFFFAOYSA-N 0 0 111.188 0.961 50 30 ACEARN C=CCOC 1845913 171207928 /nfs/dbraw/zinc/20/79/28/171207928.db2.gz FASUFOTUSHAIHG-UHFFFAOYSA-N 0 0 72.107 0.819 50 30 in-vitro ACEARN CCC#CCCO 2015917 171207929 /nfs/dbraw/zinc/20/79/29/171207929.db2.gz ODEHKVYXWLXRRR-UHFFFAOYSA-N 0 0 98.145 0.782 50 30 ACEARN CCC#CCCOCCO 2143525 171207947 /nfs/dbraw/zinc/20/79/47/171207947.db2.gz BFBXFPULWYNTJH-UHFFFAOYSA-N 0 0 142.198 0.799 50 30 ACEARN CC#C[C@H](O)CC 2390326 171207952 /nfs/dbraw/zinc/20/79/52/171207952.db2.gz KARLLBDFLHNKBO-ZCFIWIBFSA-N 0 0 98.145 0.781 50 30 ACEARN CC=C=CC(C)=O 2390366 171207960 /nfs/dbraw/zinc/20/79/60/171207960.db2.gz LTAPKZGQTMVYMX-UHFFFAOYSA-N 0 0 96.129 0.989 50 30 in-vitro ACEARN C=C(Br)C[C@H]([NH3+])C(=O)[O-] 2046242 171207996 /nfs/dbraw/zinc/20/79/96/171207996.db2.gz YTCSGBSYHNQHFD-BYPYZUCNSA-N 0 0 194.028 0.697 50 30 in-vitro ACEARN C=C(CO)C(=O)OCC 2030916 171208041 /nfs/dbraw/zinc/20/80/41/171208041.db2.gz SYGAXBISYRORDR-UHFFFAOYSA-N 0 0 130.143 0.098 50 30 in-vitro ACEARN CC[NH+](CC)CC#C[C@@H](C)OCCO 2310064 171208050 /nfs/dbraw/zinc/20/80/50/171208050.db2.gz PFFWGNGIBNCADR-LLVKDONJSA-N 0 0 199.294 0.729 50 30 ACEARN CC#CC(C)(C)O 2390309 171208055 /nfs/dbraw/zinc/20/80/55/171208055.db2.gz JPKQHUHDYLMRJW-UHFFFAOYSA-N 0 0 98.145 0.781 50 30 ACEARN CC#C[C@@H](C)O 2508066 171208105 /nfs/dbraw/zinc/20/81/05/171208105.db2.gz HJFRLXPEVRXBQZ-RXMQYKEDSA-N 0 0 84.118 0.391 50 30 ACEARN C=CCOC(=O)NCCCO 2386845 171208137 /nfs/dbraw/zinc/20/81/37/171208137.db2.gz ZKLMTPLBEYYNKM-UHFFFAOYSA-N 0 0 159.185 0.281 50 30 ACEARN CCC#CCO 2168472 171208171 /nfs/dbraw/zinc/20/81/71/171208171.db2.gz WLPYSOCRPHTIDZ-UHFFFAOYSA-N 0 0 84.118 0.392 50 30 in-vitro ACEARN CCC#C[C@H](C)O 2041081 171208180 /nfs/dbraw/zinc/20/81/80/171208180.db2.gz IFCAMPHNVKBSTF-LURJTMIESA-N 0 0 98.145 0.781 50 30 ACEARN C#C[C@@H](O)CC 2044152 171208186 /nfs/dbraw/zinc/20/81/86/171208186.db2.gz LBSKEFWQPNVWTP-RXMQYKEDSA-N 0 0 84.118 0.391 50 30 in-vitro ACEARN C#CCOC(C)=O 1845917 171208188 /nfs/dbraw/zinc/20/81/88/171208188.db2.gz RIZZXCJMFIGMON-UHFFFAOYSA-N 0 0 98.101 0.183 50 30 in-vitro ACEARN C#CCOC[C@@H]1CO1 2144165 171208201 /nfs/dbraw/zinc/20/82/01/171208201.db2.gz SYFZCLMMUNCHNH-ZCFIWIBFSA-N 0 0 112.128 0.035 50 30 in-vitro ACEARN C#CCOCC#C 2029723 171208210 /nfs/dbraw/zinc/20/82/10/171208210.db2.gz HRDCVMSNCBAMAM-UHFFFAOYSA-N 0 0 94.113 0.269 50 30 in-vitro ACEARN CCCC#CCO 1845729 171208221 /nfs/dbraw/zinc/20/82/21/171208221.db2.gz BTDWSZJDLLLTMI-UHFFFAOYSA-N 0 0 98.145 0.782 50 30 ACEARN O=C1C=C(c2ccccc2)C(=O)N1[O-] 2166641 171208228 /nfs/dbraw/zinc/20/82/28/171208228.db2.gz HHVCCCZZVQMAMT-UHFFFAOYSA-N 0 0 189.170 0.828 50 30 ACEARN C#CCOC 1845912 171208234 /nfs/dbraw/zinc/20/82/34/171208234.db2.gz YACFFSVYSPMSGS-UHFFFAOYSA-N 0 0 70.091 0.266 50 30 in-vitro ACEARN CC(=O)OCC#CCOC(C)=O 1707946 171208259 /nfs/dbraw/zinc/20/82/59/171208259.db2.gz TVIMIQVBDDNCCR-UHFFFAOYSA-N 0 0 170.164 0.116 50 30 in-vitro ACEARN C#CCOC(=O)c1cccnc1 2145857 171208294 /nfs/dbraw/zinc/20/82/94/171208294.db2.gz RIWRVCGSWRVFIZ-UHFFFAOYSA-N 0 0 161.160 0.872 50 30 ACEARN C=CCOC(=O)[C@@H](C)O 2508059 171208664 /nfs/dbraw/zinc/20/86/64/171208664.db2.gz CYFIHPJVHCCGTF-RXMQYKEDSA-N 0 0 130.143 0.096 50 30 in-vitro ACEARN C=CCOC(=O)N1CCC(O)CC1 20216335 171211057 /nfs/dbraw/zinc/21/10/57/171211057.db2.gz BMQTVUJKOVJABL-UHFFFAOYSA-N 0 0 185.223 0.766 50 30 in-vitro ACEARN CC#CC#CC(C)(C)O 20161346 171211176 /nfs/dbraw/zinc/21/11/76/171211176.db2.gz CEKYROSVVUOCDK-UHFFFAOYSA-N 0 0 122.167 0.784 50 30 ACEARN C#CC[N@H+]1CCCC[C@H]1C(=O)[O-] 20284593 171211252 /nfs/dbraw/zinc/21/12/52/171211252.db2.gz CHWCHFSOHNZGKJ-QMMMGPOBSA-N 0 0 167.208 0.559 50 30 in-vitro ACEARN C#CC(=O)N(C)c1ccc(O)cc1 20211051 171211460 /nfs/dbraw/zinc/21/14/60/171211460.db2.gz WMJPONHMVWSTDA-UHFFFAOYSA-N 0 0 175.187 0.988 50 30 in-vitro ACEARN O=Cc1ccc(C#CCO)s1 19087827 171211512 /nfs/dbraw/zinc/21/15/12/171211512.db2.gz AWPCDKMFYZIYDB-UHFFFAOYSA-N 0 0 166.201 0.904 50 30 in-vitro ACEARN C#CC[N@H+]1CCC[C@H]1C(=O)[O-] 26898543 171212061 /nfs/dbraw/zinc/21/20/61/171212061.db2.gz YOBBRBOMLUMFMP-ZETCQYMHSA-N 0 0 153.181 0.169 50 30 in-vitro ACEARN C=CCC#CCO 34115098 171212347 /nfs/dbraw/zinc/21/23/47/171212347.db2.gz KSOMTIQGBYHOJM-UHFFFAOYSA-N 0 0 96.129 0.558 50 30 ACEARN C=C(C[NH+](CC)CC)C(=O)[O-] 34075602 171212436 /nfs/dbraw/zinc/21/24/36/171212436.db2.gz QVORBTXUFAMNBR-UHFFFAOYSA-N 0 0 157.213 0.969 50 30 in-vitro ACEARN C#Cc1cn[nH]c1 34213175 171212541 /nfs/dbraw/zinc/21/25/41/171212541.db2.gz UXZQDYUBSQMFIE-UHFFFAOYSA-N 0 0 92.101 0.391 50 30 in-vitro ACEARN C#CCOCCOCCOCC#C 34599433 171212592 /nfs/dbraw/zinc/21/25/92/171212592.db2.gz ZQNBDEOGKNZIQM-UHFFFAOYSA-N 0 0 182.219 0.303 50 30 in-vitro ACEARN C=CCOC(=O)CNCC 35174941 171212640 /nfs/dbraw/zinc/21/26/40/171212640.db2.gz KUMUVWJMWPMQHE-UHFFFAOYSA-N 0 0 143.186 0.325 50 30 ACEARN C#CCOCC=C 34604503 171212666 /nfs/dbraw/zinc/21/26/66/171212666.db2.gz GAQOILKTBJWUQM-UHFFFAOYSA-N 0 0 96.129 0.822 50 30 ACEARN C=CCOC(=O)[C@@H](N)CCSC 35224251 171212695 /nfs/dbraw/zinc/21/26/95/171212695.db2.gz LYFIDLJDRXPGEI-ZETCQYMHSA-N 0 0 189.280 0.796 50 30 in-vitro ACEARN C#CCN1CCOC1=O 34632696 171212703 /nfs/dbraw/zinc/21/27/03/171212703.db2.gz LLGPRHHHEVBUJY-UHFFFAOYSA-N 0 0 125.127 0.072 50 30 in-vitro ACEARN C=CCC#CCCO 34294390 171212741 /nfs/dbraw/zinc/21/27/41/171212741.db2.gz VULLDQGGFJMZTD-UHFFFAOYSA-N 0 0 110.156 0.948 50 30 ACEARN C#CCCN1CCOC1=O 35923514 171213012 /nfs/dbraw/zinc/21/30/12/171213012.db2.gz RYLAZYLTMZVHST-UHFFFAOYSA-N 0 0 139.154 0.462 50 30 ACEARN C=C(C)[C@@H](C)O 2015850 171213424 /nfs/dbraw/zinc/21/34/24/171213424.db2.gz JEYLKNVLTAPJAF-RXMQYKEDSA-N 0 0 86.134 0.943 50 30 endogenous,in-man ACEARN C#CCC[N@@H+](C)CC(=O)[O-] 35305600 171213437 /nfs/dbraw/zinc/21/34/37/171213437.db2.gz BXYYDLVGQBCTPL-UHFFFAOYSA-N 0 0 141.170 0.026 50 30 in-vitro ACEARN N#Cc1ncc(Cl)nc1C#N 39336213 171078779 /nfs/dbraw/zinc/07/87/79/171078779.db2.gz XMUYZFOAVMMUNE-UHFFFAOYSA-N 0 0 164.555 0.873 50 30 ACEARN N#CCCC#N 1680419 171214866 /nfs/dbraw/zinc/21/48/66/171214866.db2.gz IAHFWCOBPZCAEA-UHFFFAOYSA-N 0 0 80.090 0.814 50 30 investigational ACEARN CC(=O)OCCCS 4763523 171214878 /nfs/dbraw/zinc/21/48/78/171214878.db2.gz FVSBSLZVZIYRRO-UHFFFAOYSA-N 0 0 134.200 0.869 50 30 ACEARN COC1=CC(=O)C(C)=CC1=O 135813 171214889 /nfs/dbraw/zinc/21/48/89/171214889.db2.gz VJVOAGLABGZRSL-UHFFFAOYSA-N 0 0 152.149 0.615 50 30 ACEARN C#C[C@@H](O)CCC 1765495 171215037 /nfs/dbraw/zinc/21/50/37/171215037.db2.gz LTFTWJYRQNTCHI-ZCFIWIBFSA-N 0 0 98.145 0.781 50 30 ACEARN N#Cc1ccc[nH]1 1868299 171215069 /nfs/dbraw/zinc/21/50/69/171215069.db2.gz BQMPGKPTOHKYHS-UHFFFAOYSA-N 0 0 92.101 0.886 50 30 ACEARN OCCCS 4705782 171215286 /nfs/dbraw/zinc/21/52/86/171215286.db2.gz SHLSSLVZXJBVHE-UHFFFAOYSA-N 0 0 92.163 0.299 50 30 in-vitro ACEARN N#CCCN1CCC[C@H](O)C1 40162307 171217784 /nfs/dbraw/zinc/21/77/84/171217784.db2.gz NMKZYSKALMMFRX-QMMMGPOBSA-N 0 0 154.213 0.357 50 30 ACEARN N#CCCN1CCC[C@@H](O)C1 40162308 171217819 /nfs/dbraw/zinc/21/78/19/171217819.db2.gz NMKZYSKALMMFRX-MRVPVSSYSA-N 0 0 154.213 0.357 50 30 ACEARN C=CCCC(=O)N(C)OC 39616789 171218023 /nfs/dbraw/zinc/21/80/23/171218023.db2.gz UFBLFACMCVLAON-UHFFFAOYSA-N 0 0 143.186 0.972 50 30 ACEARN CC=NO 242495196 171218824 /nfs/dbraw/zinc/21/88/24/171218824.db2.gz FZENGILVLUJGJX-UHFFFAOYSA-N 0 0 59.068 0.466 50 30 ACEARN CC1(C)O[C@@H]2CO[C@H]([C@H]3CO3)[C@@H]2O1 245253929 171219002 /nfs/dbraw/zinc/21/90/02/171219002.db2.gz TZCGMHLATFFNHL-WCTZXXKLSA-N 0 0 186.207 0.304 50 30 ACEARN [O-][n+]1ccc(C=NO)cc1 257356050 171220214 /nfs/dbraw/zinc/22/02/14/171220214.db2.gz FKBCBLAWZJRHSP-UHFFFAOYSA-N 0 0 138.126 0.128 50 30 ACEARN C#C[C@@H](O)c1ccncc1 83052832 171222708 /nfs/dbraw/zinc/22/27/08/171222708.db2.gz BSAWEICDIZANOK-MRVPVSSYSA-N 0 0 133.150 0.748 50 30 in-vitro ACEARN N/C(=N/O)c1ccc([N+](=O)[O-])s1 13143989 171222767 /nfs/dbraw/zinc/22/27/67/171222767.db2.gz WGEAJJKKCFXAOP-UHFFFAOYSA-N 0 0 187.180 0.751 50 30 ACEARN C#CC(=O)C(OCC)OCC 86452780 171223032 /nfs/dbraw/zinc/22/30/32/171223032.db2.gz XGLPCTZTKHBEGQ-UHFFFAOYSA-N 0 0 156.181 0.588 50 30 ACEARN C#CC(=O)C1CCC1 83944325 171223047 /nfs/dbraw/zinc/22/30/47/171223047.db2.gz LPSNECIDHOEMIE-UHFFFAOYSA-N 0 0 108.140 0.989 50 30 in-vitro ACEARN C#CCO[C@H](C)CO 87493224 171223401 /nfs/dbraw/zinc/22/34/01/171223401.db2.gz JVSJDKRMKRFRBT-ZCFIWIBFSA-N 0 0 114.144 0.017 50 30 in-vitro ACEARN C#CCO[C@@H](C)CO 87493223 171223556 /nfs/dbraw/zinc/22/35/56/171223556.db2.gz JVSJDKRMKRFRBT-LURJTMIESA-N 0 0 114.144 0.017 50 30 in-vitro ACEARN COCC#CCN1C[C@H](C)O[C@@H](C)C1 89930296 171223791 /nfs/dbraw/zinc/22/37/91/171223791.db2.gz DRXDQTIIPTWBGT-QWRGUYRKSA-N 0 0 197.278 0.745 50 30 ACEARN COCC#CCN1C[C@H](C)O[C@H](C)C1 89930295 171223933 /nfs/dbraw/zinc/22/39/33/171223933.db2.gz DRXDQTIIPTWBGT-PHIMTYICSA-N 0 0 197.278 0.745 50 30 ACEARN COCC#CCN1C[C@@H](C)O[C@H](C)C1 89930297 171224317 /nfs/dbraw/zinc/22/43/17/171224317.db2.gz DRXDQTIIPTWBGT-GHMZBOCLSA-N 0 0 197.278 0.745 50 30 ACEARN C#CC[N@H+]1CCC[C@H](C(=O)[O-])C1 21951544 171224521 /nfs/dbraw/zinc/22/45/21/171224521.db2.gz XFMSYSNYSWRUAO-QMMMGPOBSA-N 0 0 167.208 0.416 50 30 ACEARN NC(N)=NC(=O)c1ccc(Cl)o1 33829224 171226160 /nfs/dbraw/zinc/22/61/60/171226160.db2.gz MSBOWBMXJARPHT-UHFFFAOYSA-N 0 0 187.586 0.347 50 30 ACEARN Cc1occc(=O)c1O 33971428 171226538 /nfs/dbraw/zinc/22/65/38/171226538.db2.gz HYMLWHLQFGRFIY-BYPYZUCNSA-N 0 0 126.111 0.057 50 30 ACEARN C#Cc1cccnn1 35569295 171213586 /nfs/dbraw/zinc/21/35/86/171213586.db2.gz HHRXJQNSDKDSKP-UHFFFAOYSA-N 0 0 104.112 0.458 50 30 in-vitro ACEARN Cc1cc(=O)[nH]c2c(C#N)cnn12 159532181 344146997 /nfs/dbraw/zinc/14/69/97/344146997.db2.gz FSULPFABLHWQFG-UHFFFAOYSA-N 0 0 174.163 0.203 50 30 ACEARN COC(OC)[C@@H](C)C#N 165129248 344259059 /nfs/dbraw/zinc/25/90/59/344259059.db2.gz HARZOGJXMSZKTJ-YFKPBYRVSA-N 0 0 129.159 0.765 50 30 ACEARN C#CCOCC 33949626 190610590 /nfs/dbraw/zinc/61/05/90/190610590.db2.gz ADJMUEKUQLFLQP-UHFFFAOYSA-N 0 0 84.118 0.656 50 30 ACEARN CC(=O)C=C(C)N 100008476 190611269 /nfs/dbraw/zinc/61/12/69/190611269.db2.gz OSLAYKKXCYSJSF-ONEGZZNKSA-N 0 0 99.133 0.438 50 30 in-vitro ACEARN CC(=NO)c1cnc(N)nc1C 252463359 344898070 /nfs/dbraw/zinc/89/80/70/344898070.db2.gz BVEHPLGWBSQSDU-UHFFFAOYSA-N 0 0 166.184 0.565 50 30 ACEARN N#CC(C#N)[C@@H]1CCS(=O)(=O)C1 3123983 204019727 /nfs/dbraw/zinc/01/97/27/204019727.db2.gz NMESMFRGVKWAAE-ZCFIWIBFSA-N 0 0 184.220 0.084 50 30 ACEARN CC(C)/C=N/NC(N)=S 5452593 207350679 /nfs/dbraw/zinc/35/06/79/207350679.db2.gz ISGCVMPYARLSFM-XVNBXDOJSA-N 0 0 145.231 0.461 50 30 ACEARN CC(=O)Nc1nc[nH]n1 5431543 207350972 /nfs/dbraw/zinc/35/09/72/207350972.db2.gz REGWOMUKTJWBAW-UHFFFAOYSA-N 0 0 126.119 0.413 50 30 in-vitro ACEARN CCOC(=N)CC#N 100051403 207354820 /nfs/dbraw/zinc/35/48/20/207354820.db2.gz CJTDBBPQNDKTLR-UHFFFAOYSA-N 0 0 112.132 0.914 50 30 in-vitro ACEARN CCOc1nc(N)cc(N)c1C#N 19941824 351399053 /nfs/dbraw/zinc/39/90/53/351399053.db2.gz DUOIZFMKCCPFCW-UHFFFAOYSA-N 0 0 178.195 0.516 50 30 ACEARN N#Cc1ccc2nc(N)[nH]c(=O)c2c1 39929394 351504882 /nfs/dbraw/zinc/50/48/82/351504882.db2.gz RSYUMKIBJXJDQF-UHFFFAOYSA-N 0 0 186.174 0.377 50 30 ACEARN N#CC1(CO)CCOCC1 49804461 229144147 /nfs/dbraw/zinc/14/41/47/229144147.db2.gz AZJLUZLWQDMMOG-UHFFFAOYSA-N 0 0 141.170 0.299 50 30 in-vitro ACEARN O=Cc1ccc(C#CCO)cc1 2525639 229144886 /nfs/dbraw/zinc/14/48/86/229144886.db2.gz OVQZFRWRLDQPPW-UHFFFAOYSA-N 0 0 160.172 0.843 50 30 in-vitro ACEARN N#Cc1ccc(NC2=CC(=O)NC2)cc1 524735242 268247848 /nfs/dbraw/zinc/24/78/48/268247848.db2.gz KNAZOMIWBUVKQL-UHFFFAOYSA-N 0 0 199.213 0.984 50 30 ACEARN CC(=O)Nc1n[nH]cc1C#N 5500732 269577779 /nfs/dbraw/zinc/57/77/79/269577779.db2.gz YYRHGCUWQUHJFR-UHFFFAOYSA-N 0 0 150.141 0.240 50 30 ACEARN N#CC1(CCO)CC1 258012265 325637478 /nfs/dbraw/zinc/63/74/78/325637478.db2.gz NFMCQNMBFLPELK-UHFFFAOYSA-N 0 0 111.144 0.673 50 30 in-vitro ACEARN C=CC[C@@H](CO)C[C@H](O)COC 43763483 325602478 /nfs/dbraw/zinc/60/24/78/325602478.db2.gz LAMGLVHOOFZVIV-BDAKNGLRSA-N 0 0 174.240 0.568 50 30 ACEARN C=C[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@H]1C=O 43763174 325602489 /nfs/dbraw/zinc/60/24/89/325602489.db2.gz INMIVRFREGFEEG-NEPJDUFXSA-N 0 0 198.218 0.707 50 30 ACEARN C=CC[C@H](O)CC(=O)N(C)OC 43763156 325602712 /nfs/dbraw/zinc/60/27/12/325602712.db2.gz XHQFHHQYPQVPQW-ZETCQYMHSA-N 0 0 173.212 0.333 50 30 ACEARN C=C[C@@H](C)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=O 71786712 325605975 /nfs/dbraw/zinc/60/59/75/325605975.db2.gz INMIVRFREGFEEG-PEBGCTIMSA-N 0 0 198.218 0.707 50 30 ACEARN C=C[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1C=O 71786711 325606108 /nfs/dbraw/zinc/60/61/08/325606108.db2.gz INMIVRFREGFEEG-QQRDMOCMSA-N 0 0 198.218 0.707 50 30 ACEARN C=C(C)/C(N)=N/O 104590276 325617735 /nfs/dbraw/zinc/61/77/35/325617735.db2.gz UWJLTYDYDUBBDD-UHFFFAOYSA-N 0 0 100.121 0.309 50 30 ACEARN CSCCCOS(C)(=O)=O 104678550 325618086 /nfs/dbraw/zinc/61/80/86/325618086.db2.gz JJRYDZAYWWFTQA-UHFFFAOYSA-N 0 0 184.282 0.716 50 30 in-vitro ACEARN COC(=O)C1(C=O)CCOCC1 107123634 325618612 /nfs/dbraw/zinc/61/86/12/325618612.db2.gz UOBOBPXYVZPVJL-UHFFFAOYSA-N 0 0 172.180 0.155 50 30 in-vitro ACEARN COCCOCCOCCCC#N 125763671 325622360 /nfs/dbraw/zinc/62/23/60/325622360.db2.gz JWIMHPLTKVSQKU-UHFFFAOYSA-N 0 0 187.239 0.970 50 30 ACEARN COC1(/C(N)=N/O)CCCC1 128722314 325622770 /nfs/dbraw/zinc/62/27/70/325622770.db2.gz MHCCEHOHBXVCNQ-UHFFFAOYSA-N 0 0 158.201 0.692 50 30 ACEARN N#C[C@@H]1C[C@H]1C=O 145371512 325624123 /nfs/dbraw/zinc/62/41/23/325624123.db2.gz LDFWACKVZPQYOM-WHFBIAKZSA-N 0 0 95.101 0.345 50 30 ACEARN COC(=O)c1cc(C#N)ncc1F 238342552 325631920 /nfs/dbraw/zinc/63/19/20/325631920.db2.gz OHUVYBGGVOYDJE-UHFFFAOYSA-N 0 0 180.138 0.879 50 30 ACEARN C#CCCC(=O)CCO 238637613 325632975 /nfs/dbraw/zinc/63/29/75/325632975.db2.gz ZQZAQQAINFKNQT-UHFFFAOYSA-N 0 0 126.155 0.351 50 30 ACEARN C#CCCC1(CCO)N=N1 238642391 325633014 /nfs/dbraw/zinc/63/30/14/325633014.db2.gz NMIZSJAOOMXKDJ-UHFFFAOYSA-N 0 0 138.170 0.944 50 30 in-vitro ACEARN N#CCC1CC(=O)C1 409432930 325643065 /nfs/dbraw/zinc/64/30/65/325643065.db2.gz PZUCMMIBKLVHSP-UHFFFAOYSA-N 0 0 109.128 0.879 50 30 ACEARN N#Cc1ncccc1N 1433329 342945232 /nfs/dbraw/zinc/94/52/32/342945232.db2.gz KMHCTFSFWQRZTR-UHFFFAOYSA-N 0 0 119.127 0.535 50 30 in-vitro ACEARN N#Cc1c(O)ccc(O)c1C#N 39641 342924484 /nfs/dbraw/zinc/92/44/84/342924484.db2.gz MPAIWVOBMLSHQA-UHFFFAOYSA-N 0 0 160.132 0.841 50 30 in-vitro ACEARN Cc1cc(C)n(N)c(=O)c1C#N 47784 342924867 /nfs/dbraw/zinc/92/48/67/342924867.db2.gz IOUFHSGKGXNGDO-UHFFFAOYSA-N 0 0 163.180 0.051 50 30 ACEARN Cc1nc(C#N)c(N2CCOCC2)o1 52246 342924891 /nfs/dbraw/zinc/92/48/91/342924891.db2.gz WELMHJIYMANPRN-UHFFFAOYSA-N 0 0 193.206 0.691 50 30 ACEARN CC[C@H]1NC(=O)NC(C)=C1C(C)=O 52777 342924987 /nfs/dbraw/zinc/92/49/87/342924987.db2.gz ZUQBXLPXZRXHEW-SSDOTTSWSA-N 0 0 182.223 0.941 50 30 ACEARN N#Cc1sc(N)c(C#N)c1N 55146 342925061 /nfs/dbraw/zinc/92/50/61/342925061.db2.gz FGZJSXUUVIPOQT-UHFFFAOYSA-N 0 0 164.193 0.656 50 30 ACEARN N#CCC(=O)Nc1cccnc1 50447 342925102 /nfs/dbraw/zinc/92/51/02/342925102.db2.gz QLZYGZVAUQLYOD-UHFFFAOYSA-N 0 0 161.164 0.934 50 30 in-vitro ACEARN CC[C@@H]1NC(=O)NC(C)=C1C(C)=O 52776 342925124 /nfs/dbraw/zinc/92/51/24/342925124.db2.gz ZUQBXLPXZRXHEW-ZETCQYMHSA-N 0 0 182.223 0.941 50 30 ACEARN N#CCC(=O)Nc1nccs1 64983 342925483 /nfs/dbraw/zinc/92/54/83/342925483.db2.gz ZSPNFPWMLPHDQS-UHFFFAOYSA-N 0 0 167.193 0.995 50 30 in-vitro ACEARN CC1(C)OC(=O)C[C@H]1C#N 60182 342925494 /nfs/dbraw/zinc/92/54/94/342925494.db2.gz KGUHSNHZJNPLAB-YFKPBYRVSA-N 0 0 139.154 0.852 50 30 ACEARN CC1=CC(=O)C=CC1=O 80829 342925811 /nfs/dbraw/zinc/92/58/11/342925811.db2.gz VTWDKFNVVLAELH-UHFFFAOYSA-N 0 0 122.123 0.641 50 30 in-vitro,metabolite ACEARN C[C@H](O)C#Cc1ccccn1 85087 342926254 /nfs/dbraw/zinc/92/62/54/342926254.db2.gz YDCZRHRXMVIFNH-QMMMGPOBSA-N 0 0 147.177 0.814 50 30 biogenic ACEARN C[C@H]1CN(C(=O)CC#N)C[C@H](C)O1 90916 342926319 /nfs/dbraw/zinc/92/63/19/342926319.db2.gz MVTWXVWAQWYWIM-YUMQZZPRSA-N 0 0 182.223 0.536 50 30 in-vitro ACEARN N#Cc1ccc2no[n+]([O-])c2c1 87294 342926445 /nfs/dbraw/zinc/92/64/45/342926445.db2.gz KJFJURQAYPNXQY-UHFFFAOYSA-N 0 0 161.120 0.333 50 30 ACEARN N#Cc1nc[nH]c1C#N 90751 342926462 /nfs/dbraw/zinc/92/64/62/342926462.db2.gz XGDRLCRGKUCBQL-UHFFFAOYSA-N 0 0 118.099 0.153 50 30 in-vitro ACEARN N#CCC(=O)Nc1ccccn1 92090 342926487 /nfs/dbraw/zinc/92/64/87/342926487.db2.gz PMEKHNOMXFPLAK-UHFFFAOYSA-N 0 0 161.164 0.934 50 30 in-vitro ACEARN N#CCC(=O)NCc1ccccn1 92028 342926542 /nfs/dbraw/zinc/92/65/42/342926542.db2.gz FAJRBOZBEUZSRG-UHFFFAOYSA-N 0 0 175.191 0.611 50 30 in-vitro ACEARN NC(=S)N/N=C/c1ccc(F)cc1 102508 342926803 /nfs/dbraw/zinc/92/68/03/342926803.db2.gz RDFBIASNXIDXSK-VZUCSPMQSA-N 0 0 197.238 0.993 50 30 ACEARN Cc1nc(C#N)c(C#N)nc1C 106683 342926900 /nfs/dbraw/zinc/92/69/00/342926900.db2.gz VPRRXMCIOHZBCX-UHFFFAOYSA-N 0 0 158.164 0.837 50 30 ACEARN N#CCC(=O)NCc1ccco1 138614 342927753 /nfs/dbraw/zinc/92/77/53/342927753.db2.gz NICPABBXIAAASM-UHFFFAOYSA-N 0 0 164.164 0.809 50 30 ACEARN Cc1cc(NC(=O)CC#N)no1 140920 342928100 /nfs/dbraw/zinc/92/81/00/342928100.db2.gz DRPLAOWLKSXYTL-UHFFFAOYSA-N 0 0 165.152 0.835 50 30 ACEARN Cc1nn(C)c(C)c1NC(=O)CC#N 141498 342928300 /nfs/dbraw/zinc/92/83/00/342928300.db2.gz GCDMTIQQHYQVGI-UHFFFAOYSA-N 0 0 192.222 0.889 50 30 ACEARN N#CCC(=O)Nc1ccncc1 143754 342928310 /nfs/dbraw/zinc/92/83/10/342928310.db2.gz NXYFYWIFFJYFCE-UHFFFAOYSA-N 0 0 161.164 0.934 50 30 ACEARN CC1(C)O[C@@H]2CO[C@H]([C@@H]3CO3)[C@@H]2O1 167698 342930878 /nfs/dbraw/zinc/93/08/78/342930878.db2.gz TZCGMHLATFFNHL-LXGUWJNJSA-N 0 0 186.207 0.304 50 30 ACEARN CC(C)OC(=O)CC#N 164532 342930393 /nfs/dbraw/zinc/93/03/93/342930393.db2.gz BESQLCCRQYTQQI-UHFFFAOYSA-N 0 0 127.143 0.852 50 30 in-vitro ACEARN Cc1ccc(O)c(C(=O)NO)c1 162966 342930497 /nfs/dbraw/zinc/93/04/97/342930497.db2.gz AQZRRKBZDRLEHU-UHFFFAOYSA-N 0 0 167.164 0.820 50 30 in-vitro ACEARN Cc1cc(C)n2nnnc2c1C#N 201111 342931468 /nfs/dbraw/zinc/93/14/68/342931468.db2.gz OAXIKPHHQBZTRO-UHFFFAOYSA-N 0 0 173.179 0.613 50 30 ACEARN O=C([O-])CNC1=[NH+]CCCCC1 204308 342931495 /nfs/dbraw/zinc/93/14/95/342931495.db2.gz ZZKQYXZXRHAHKH-UHFFFAOYSA-N 0 0 170.212 0.633 50 30 in-vitro ACEARN Cc1c(/C=N/O)cnn1C 281204 342932823 /nfs/dbraw/zinc/93/28/23/342932823.db2.gz RJGHWNWWHSWHIN-XBXARRHUSA-N 0 0 139.158 0.537 50 30 in-vitro ACEARN Cc1nc(C#N)c(N)o1 335545 342933955 /nfs/dbraw/zinc/93/39/55/342933955.db2.gz OVIXKBXQNCJGDG-UHFFFAOYSA-N 0 0 123.115 0.437 50 30 in-vitro ACEARN Cc1cnc(C#N)c(C#N)n1 337842 342934433 /nfs/dbraw/zinc/93/44/33/342934433.db2.gz RHYUBLSWHDYKAO-UHFFFAOYSA-N 0 0 144.137 0.528 50 30 in-vitro ACEARN N#CCC(=O)NCc1ccncc1 372245 342935166 /nfs/dbraw/zinc/93/51/66/342935166.db2.gz ACPRFCGKSGKRCH-UHFFFAOYSA-N 0 0 175.191 0.611 50 30 in-vitro ACEARN CC(=O)OC(C)(C#N)C#N 388666 342936088 /nfs/dbraw/zinc/93/60/88/342936088.db2.gz OSNAAKXQIFQLNS-UHFFFAOYSA-N 0 0 138.126 0.355 50 30 ACEARN CC(C)OC(=O)CS 395104 342937458 /nfs/dbraw/zinc/93/74/58/342937458.db2.gz KLHDJBCAYIXOTA-UHFFFAOYSA-N 0 0 134.200 0.868 50 30 in-vitro ACEARN COC1=CC(=O)CC1 395539 342937484 /nfs/dbraw/zinc/93/74/84/342937484.db2.gz DTWCFCILAJVNPE-UHFFFAOYSA-N 0 0 112.128 0.880 50 30 in-vitro ACEARN Cc1nc(C)c(C#N)c(N)n1 398552 342937807 /nfs/dbraw/zinc/93/78/07/342937807.db2.gz CEXUMRPXQINZGM-UHFFFAOYSA-N 0 0 148.169 0.547 50 30 in-vitro ACEARN N#Cc1c(N)sc(N)c1C#N 409426 342939222 /nfs/dbraw/zinc/93/92/22/342939222.db2.gz TXCXJWUMYTXWMR-UHFFFAOYSA-N 0 0 164.193 0.656 50 30 in-vitro ACEARN N#Cc1ccc(C(CO)CO)nc1 440703 342939522 /nfs/dbraw/zinc/93/95/22/342939522.db2.gz PZTLWNGPIHXJQP-UHFFFAOYSA-N 0 0 178.191 0.021 50 30 ACEARN Cc1cc(C)nc(C#N)n1 436654 342939582 /nfs/dbraw/zinc/93/95/82/342939582.db2.gz UJUJKEOTNKJDHF-UHFFFAOYSA-N 0 0 133.154 0.965 50 30 in-vitro ACEARN CN(C)/N=C/c1cncn1C 493070 342939962 /nfs/dbraw/zinc/93/99/62/342939962.db2.gz KSXVDHAFALESKQ-WEVVVXLNSA-N 0 0 152.201 0.316 50 30 ACEARN Cc1cc2n(c(=O)c1C#N)CCO2 489990 342940098 /nfs/dbraw/zinc/94/00/98/342940098.db2.gz GFTUKBARRAIMMJ-UHFFFAOYSA-N 0 0 176.175 0.421 50 30 biogenic ACEARN Cc1nc(C#N)c(NN)o1 533545 342940756 /nfs/dbraw/zinc/94/07/56/342940756.db2.gz KTYJFUFFTAJDKX-UHFFFAOYSA-N 0 0 138.130 0.140 50 30 in-vitro ACEARN CC(C)c1nc(C#N)c(NN)o1 526981 342940923 /nfs/dbraw/zinc/94/09/23/342940923.db2.gz TUVDYQNESAKVBL-UHFFFAOYSA-N 0 0 166.184 0.955 50 30 ACEARN CCC=O 895256 342941556 /nfs/dbraw/zinc/94/15/56/342941556.db2.gz NBBJYMSMWIIQGU-UHFFFAOYSA-N 0 0 58.080 0.595 50 30 endogenous,in-man ACEARN Cc1n[nH]cc1C#N 1235122 342943514 /nfs/dbraw/zinc/94/35/14/342943514.db2.gz SBHYNBAKHDSUKT-UHFFFAOYSA-N 0 0 107.116 0.590 50 30 in-vitro ACEARN CC1=NOC(=O)C12CCOCC2 1237152 342943616 /nfs/dbraw/zinc/94/36/16/342943616.db2.gz JEYVEIUJPPJBOR-UHFFFAOYSA-N 0 0 169.180 0.716 50 30 ACEARN CC1(CC#N)OCCO1 1295895 342944150 /nfs/dbraw/zinc/94/41/50/342944150.db2.gz JQISGVUNNLJZPY-UHFFFAOYSA-N 0 0 127.143 0.663 50 30 ACEARN Cc1cc(C)nc(NC2=NCCN2)n1 1305643 342944388 /nfs/dbraw/zinc/94/43/88/342944388.db2.gz UDAMUGSKIRLLFS-UHFFFAOYSA-N 0 0 191.238 0.274 50 30 ACEARN CN(C)c1nc(Cl)c(C#N)c(=O)o1 1384961 342944444 /nfs/dbraw/zinc/94/44/44/342944444.db2.gz VDCBXTAMVFEOSK-UHFFFAOYSA-N 0 0 199.597 0.626 50 30 ACEARN Cc1nc(C(=O)C=CN(C)C)c[nH]1 1389475 342944528 /nfs/dbraw/zinc/94/45/28/342944528.db2.gz IZBKLEBLCPWCQI-SNAWJCMRSA-N 0 0 179.223 0.976 50 30 ACEARN CN(C)/C=C1\CN(C)CCC1=O 1389333 342944620 /nfs/dbraw/zinc/94/46/20/342944620.db2.gz DCAZINFOTIWSET-SOFGYWHQSA-N 0 0 168.240 0.337 50 30 ACEARN CN(C)c1nnc(CC#N)o1 1390817 342944655 /nfs/dbraw/zinc/94/46/55/342944655.db2.gz ACABZGZPQDLLEX-UHFFFAOYSA-N 0 0 152.157 0.202 50 30 ACEARN C=C[C@@H]1CC[C@H](O)[C@H](O)C1 1319280 342944659 /nfs/dbraw/zinc/94/46/59/342944659.db2.gz BSJHRRSHDADBTA-GJMOJQLCSA-N 0 0 142.198 0.694 50 30 ACEARN CC(=O)C(=CN(C)C)C(C)=O 1385224 342944705 /nfs/dbraw/zinc/94/47/05/342944705.db2.gz YRRNMPHVJUDOEB-UHFFFAOYSA-N 0 0 155.197 0.610 50 30 ACEARN C[C@H](C(=O)/C=C/N(C)C)n1cncn1 1400705 342944826 /nfs/dbraw/zinc/94/48/26/342944826.db2.gz PCRSVQUKTRFGOK-WTSVBCDHSA-N 0 0 194.238 0.484 50 30 ACEARN CC1(C)CC(=O)C(=NO)C(=O)C1 1396813 342944842 /nfs/dbraw/zinc/94/48/42/342944842.db2.gz KTHOIFPOSRMFPH-UHFFFAOYSA-N 0 0 169.180 0.775 50 30 ACEARN Cc1cc2ncc(C#N)cn2n1 1396678 342944975 /nfs/dbraw/zinc/94/49/75/342944975.db2.gz COLMZAXIWKUDPC-UHFFFAOYSA-N 0 0 158.164 0.909 50 30 in-vitro ACEARN CC1=CC(=O)/C(=C/N(C)C)C(=O)O1 1404710 342944982 /nfs/dbraw/zinc/94/49/82/342944982.db2.gz CBXJAPKOLAKEEF-ALCCZGGFSA-N 0 0 181.191 0.462 50 30 in-vitro ACEARN Cc1c[nH]nc1C#N 1423208 342945265 /nfs/dbraw/zinc/94/52/65/342945265.db2.gz WFPRLXZIHCHHKP-UHFFFAOYSA-N 0 0 107.116 0.590 50 30 ACEARN Cc1nnnn1/N=C/c1ccccc1 1433358 342945320 /nfs/dbraw/zinc/94/53/20/342945320.db2.gz WPEIMSRVCICHJM-JXMROGBWSA-N 0 0 187.206 0.864 50 30 ACEARN N#Cc1ccccc1S(N)(=O)=O 1431480 342945364 /nfs/dbraw/zinc/94/53/64/342945364.db2.gz QZBOWJXHXLIMGD-UHFFFAOYSA-N 0 0 182.204 0.206 50 30 ACEARN C[NH2+]C(C)(C)/C(C)=N\O 1504040 342945677 /nfs/dbraw/zinc/94/56/77/342945677.db2.gz ZNYAYGFZHXQCMX-YVMONPNESA-N 0 0 130.191 0.835 50 30 ACEARN CC1(C)CC(=O)C(=C(N)N)C(=O)C1 1448410 342945743 /nfs/dbraw/zinc/94/57/43/342945743.db2.gz LIDGPSWCXXAQPV-UHFFFAOYSA-N 0 0 182.223 0.074 50 30 ACEARN CC1(C)C(=O)N([O-])C(=O)C1(C)C 1481065 342945771 /nfs/dbraw/zinc/94/57/71/342945771.db2.gz HUAGVLDMRGHWDK-UHFFFAOYSA-N 0 0 171.196 0.797 50 30 ACEARN CC1(C)OC[C@H]2OC=CC(=O)[C@@H]2O1 1568452 342947821 /nfs/dbraw/zinc/94/78/21/342947821.db2.gz GAFDBZPDSHSNKK-SFYZADRCSA-N 0 0 184.191 0.620 50 30 ACEARN CC1(C)OC[C@@H](C=O)O1 1575688 342948337 /nfs/dbraw/zinc/94/83/37/342948337.db2.gz YSGPYVWACGYQDJ-RXMQYKEDSA-N 0 0 130.143 0.337 50 30 ACEARN Cc1nn(C)c(N)c1C#N 1576947 342948377 /nfs/dbraw/zinc/94/83/77/342948377.db2.gz FZJSBIMCUGPBKX-UHFFFAOYSA-N 0 0 136.158 0.182 50 30 in-vitro ACEARN COC1=CC(=O)C=CC1=O 1603220 342951261 /nfs/dbraw/zinc/95/12/61/342951261.db2.gz ZJKWJHONFFKJHG-UHFFFAOYSA-N 0 0 138.122 0.225 50 30 endogenous,in-man ACEARN COC1=CC(=O)C(OC)=CC1=O 1603364 342951617 /nfs/dbraw/zinc/95/16/17/342951617.db2.gz RMMPZDDLWLALLJ-UHFFFAOYSA-N 0 0 168.148 0.199 50 30 endogenous,world ACEARN CC[C@H]1CO1 1609004 342951954 /nfs/dbraw/zinc/95/19/54/342951954.db2.gz RBACIKXCRWGCBB-BYPYZUCNSA-N 0 0 72.107 0.795 50 30 in-vitro ACEARN N#CCC(O)CC#N 1618010 342952238 /nfs/dbraw/zinc/95/22/38/342952238.db2.gz NMFITULDMUZCQD-UHFFFAOYSA-N 0 0 110.116 0.175 50 30 in-vitro ACEARN COCC#N 1634208 342953369 /nfs/dbraw/zinc/95/33/69/342953369.db2.gz QKPVEISEHYYHRH-UHFFFAOYSA-N 0 0 71.079 0.156 50 30 ACEARN N#CC1(C#N)CC1(C#N)C#N 1643374 342953902 /nfs/dbraw/zinc/95/39/02/342953902.db2.gz PSDKLXIWEMMSLZ-UHFFFAOYSA-N 0 0 142.121 0.457 50 30 ACEARN Cc1c[nH]c(N)c1C#N 1658816 342954856 /nfs/dbraw/zinc/95/48/56/342954856.db2.gz QZVGXWVMKIDEID-UHFFFAOYSA-N 0 0 121.143 0.777 50 30 ACEARN C#C/C=C/CO 1667503 342955676 /nfs/dbraw/zinc/95/56/76/342955676.db2.gz TWJDCTNDUKKEMU-ONEGZZNKSA-N 0 0 82.102 0.168 50 30 in-vitro ACEARN N#CCCCO 1672861 342956556 /nfs/dbraw/zinc/95/65/56/342956556.db2.gz BAQQRABCRRQRSR-UHFFFAOYSA-N 0 0 85.106 0.282 50 30 ACEARN CC(C)OC[C@H]1CO1 1673021 342956733 /nfs/dbraw/zinc/95/67/33/342956733.db2.gz NWLUZGJDEZBBRH-LURJTMIESA-N 0 0 116.160 0.810 50 30 in-vitro ACEARN C[C@H]1OS(=O)O[C@@H]1C 1687464 342958664 /nfs/dbraw/zinc/95/86/64/342958664.db2.gz SAPINXZHMGNTEC-QWWZWVQMSA-N 0 0 136.172 0.389 50 30 ACEARN CN(C)C1=CC(=O)C(N(C)C)=CC1=O 1693131 342959289 /nfs/dbraw/zinc/95/92/89/342959289.db2.gz BZZIJKWURTYMLH-UHFFFAOYSA-N 0 0 194.234 0.029 50 30 ACEARN CN(C)/N=C/c1ccccn1 1697755 342959924 /nfs/dbraw/zinc/95/99/24/342959924.db2.gz CIQSLFDEEDVBSA-JXMROGBWSA-N 0 0 149.197 0.977 50 30 ACEARN O=S1(=O)CCCCO1 1697391 342959943 /nfs/dbraw/zinc/95/99/43/342959943.db2.gz MHYFEEDKONKGEB-UHFFFAOYSA-N 0 0 136.172 0.127 50 30 in-vitro ACEARN Cc1nn(C)c(C#N)c1[N+](=O)[O-] 1708357 342961105 /nfs/dbraw/zinc/96/11/05/342961105.db2.gz HYSDHMFCQHHFGV-UHFFFAOYSA-N 0 0 166.140 0.508 50 30 ACEARN CC(C)n1cc(C#N)c(N)n1 1713208 342961161 /nfs/dbraw/zinc/96/11/61/342961161.db2.gz JJGDYVYAZMFKEY-UHFFFAOYSA-N 0 0 150.185 0.918 50 30 in-vitro ACEARN CCCC(=O)OC[C@H]1CO1 1730609 342963025 /nfs/dbraw/zinc/96/30/25/342963025.db2.gz YLNSNVGRSIOCEU-ZCFIWIBFSA-N 0 0 144.170 0.729 50 30 in-vitro ACEARN NC(=S)NN=Cc1ccccn1 1905524 342965541 /nfs/dbraw/zinc/96/55/41/342965541.db2.gz GXBCCUBTQFNGFA-UHFFFAOYSA-N 0 0 180.236 0.870 50 30 ACEARN C=CCOC[C@H](C)OC[C@@H](C)O 2002572 342965908 /nfs/dbraw/zinc/96/59/08/342965908.db2.gz PDCBTSVBFUQBNN-BDAKNGLRSA-N 0 0 174.240 0.975 50 30 ACEARN C=CCOC[C@@H](C)OC[C@H](C)O 2002573 342965968 /nfs/dbraw/zinc/96/59/68/342965968.db2.gz PDCBTSVBFUQBNN-DTWKUNHWSA-N 0 0 174.240 0.975 50 30 ACEARN CC[C@@H]1CO1 2013002 342966446 /nfs/dbraw/zinc/96/64/46/342966446.db2.gz RBACIKXCRWGCBB-SCSAIBSYSA-N 0 0 72.107 0.795 50 30 in-vitro ACEARN CCCC(=O)OC[C@@H]1CO1 2036146 342967873 /nfs/dbraw/zinc/96/78/73/342967873.db2.gz YLNSNVGRSIOCEU-LURJTMIESA-N 0 0 144.170 0.729 50 30 in-vitro ACEARN CC(C)OC[C@@H]1CO1 2038187 342968395 /nfs/dbraw/zinc/96/83/95/342968395.db2.gz NWLUZGJDEZBBRH-ZCFIWIBFSA-N 0 0 116.160 0.810 50 30 in-vitro ACEARN CC(C)OS(C)(=O)=O 2040183 342968661 /nfs/dbraw/zinc/96/86/61/342968661.db2.gz SWWHCQCMVCPLEQ-UHFFFAOYSA-N 0 0 138.188 0.371 50 30 ACEARN CN1CCN(/N=C/c2ccco2)CC1 2360147 342971500 /nfs/dbraw/zinc/97/15/00/342971500.db2.gz BVOXDOALFKXOSH-PKNBQFBNSA-N 0 0 193.250 0.861 50 30 ACEARN Cc1nnsc1C#N 2510173 342973337 /nfs/dbraw/zinc/97/33/37/342973337.db2.gz SSRVAYBDOKEBHG-UHFFFAOYSA-N 0 0 125.156 0.718 50 30 ACEARN Cc1nn(C)cc1C(=O)/C=C/N(C)C 2536999 342974939 /nfs/dbraw/zinc/97/49/39/342974939.db2.gz PDSCURTZQORVTP-AATRIKPKSA-N 0 0 193.250 0.987 50 30 ACEARN Cc1c(C(=O)/C=C/N(C)C)cnn1C 2537023 342975010 /nfs/dbraw/zinc/97/50/10/342975010.db2.gz SVCAQJJZSMDMKA-AATRIKPKSA-N 0 0 193.250 0.987 50 30 ACEARN Cc1cnn(CC=O)c1 2537469 342975182 /nfs/dbraw/zinc/97/51/82/342975182.db2.gz PNQXDIWFZFBVJL-UHFFFAOYSA-N 0 0 124.143 0.390 50 30 ACEARN CCC(=O)ON1C(=O)CCC1=O 2556399 342976158 /nfs/dbraw/zinc/97/61/58/342976158.db2.gz AASBXERNXVFUEJ-UHFFFAOYSA-N 0 0 171.152 0.004 50 30 in-vitro ACEARN Cc1c([N+](=O)[O-])cnn1CC#N 2537507 342975474 /nfs/dbraw/zinc/97/54/74/342975474.db2.gz DHGMCZZQASRRBJ-UHFFFAOYSA-N 0 0 166.140 0.623 50 30 ACEARN Cc1c(C#N)cnn1C 2537522 342975480 /nfs/dbraw/zinc/97/54/80/342975480.db2.gz WFJIZCZXTPDLEO-UHFFFAOYSA-N 0 0 121.143 0.600 50 30 in-vitro ACEARN Cc1nn(C)cc1C#N 2537520 342975484 /nfs/dbraw/zinc/97/54/84/342975484.db2.gz XOFOOXWGRXHZKD-UHFFFAOYSA-N 0 0 121.143 0.600 50 30 in-vitro ACEARN CCn1cc(C#N)cn1 2537519 342975500 /nfs/dbraw/zinc/97/55/00/342975500.db2.gz SCVYEGXBMMZIET-UHFFFAOYSA-N 0 0 121.143 0.775 50 30 in-vitro ACEARN CCn1ncc(C#N)c1N 2540679 342975650 /nfs/dbraw/zinc/97/56/50/342975650.db2.gz UXCCGIWVLMDSPZ-UHFFFAOYSA-N 0 0 136.158 0.357 50 30 in-vitro ACEARN CC1(C)OC[C@H](C=O)O1 2562285 342976953 /nfs/dbraw/zinc/97/69/53/342976953.db2.gz YSGPYVWACGYQDJ-YFKPBYRVSA-N 0 0 130.143 0.337 50 30 in-vitro ACEARN C[C@H](COC[C@@H]1CO1)OC[C@@H]1CO1 2575712 342978349 /nfs/dbraw/zinc/97/83/49/342978349.db2.gz HDPLHDGYGLENEI-IWSPIJDZSA-N 0 0 188.223 0.206 50 30 ACEARN Cc1c(C(N)=O)sc(N)c1C#N 2576182 342978358 /nfs/dbraw/zinc/97/83/58/342978358.db2.gz DZIJAMQPHHDKAM-UHFFFAOYSA-N 0 0 181.220 0.609 50 30 in-vitro ACEARN CCn1cc(/C=N/O)cn1 2578417 342978460 /nfs/dbraw/zinc/97/84/60/342978460.db2.gz TZYXIQGWFWZRGJ-XBXARRHUSA-N 0 0 139.158 0.711 50 30 ACEARN Cc1nnc(NC2=NCCC2)o1 2659798 342979315 /nfs/dbraw/zinc/97/93/15/342979315.db2.gz JUVQJNOEIVXUFQ-UHFFFAOYSA-N 0 0 166.184 0.791 50 30 ACEARN CCCNC(=O)CC#N 2768433 342979956 /nfs/dbraw/zinc/97/99/56/342979956.db2.gz QXWFLDZVDBAJAG-UHFFFAOYSA-N 0 0 126.159 0.426 50 30 in-vitro ACEARN CCCN(CCC#N)S(C)(=O)=O 3100136 342980742 /nfs/dbraw/zinc/98/07/42/342980742.db2.gz CFTSLZOARFHFJW-UHFFFAOYSA-N 0 0 190.268 0.572 50 30 ACEARN Cc1cc(C)[n+](CC(=O)[O-])c(C)c1 3130536 342981025 /nfs/dbraw/zinc/98/10/25/342981025.db2.gz UVTLUDQODIQQOC-UHFFFAOYSA-O 0 0 180.227 0.984 50 30 ACEARN Cc1cccc(C)[n+]1CC(=O)[O-] 3130537 342981089 /nfs/dbraw/zinc/98/10/89/342981089.db2.gz QUCNYQGIHDNWGU-UHFFFAOYSA-O 0 0 166.200 0.676 50 30 ACEARN Cc1nn(CCC#N)cc1C=O 3188609 342981760 /nfs/dbraw/zinc/98/17/60/342981760.db2.gz XLHRORBEMHWNHQ-UHFFFAOYSA-N 0 0 163.180 0.918 50 30 ACEARN Cc1cc(N)n(CCC#N)n1 3206598 342982011 /nfs/dbraw/zinc/98/20/11/342982011.db2.gz GLVQDYSGMRVBBV-UHFFFAOYSA-N 0 0 150.185 0.687 50 30 in-vitro ACEARN CC1(C)NC(=O)N(CCC#N)C1=O 3356941 342982399 /nfs/dbraw/zinc/98/23/99/342982399.db2.gz YVFPANAAHOFIGJ-UHFFFAOYSA-N 0 0 181.195 0.230 50 30 in-vitro ACEARN Cc1ncnc(N)c1C#N 3953770 342986083 /nfs/dbraw/zinc/98/60/83/342986083.db2.gz HFTQOHMFCTUMHL-UHFFFAOYSA-N 0 0 134.142 0.239 50 30 ACEARN CCCCNC(=O)C/C(N)=N/O 3886475 342986132 /nfs/dbraw/zinc/98/61/32/342986132.db2.gz KYELVRYIHJBZBW-UHFFFAOYSA-N 0 0 173.216 0.039 50 30 in-vitro ACEARN CC1(C)O[C@H]2CO[C@@H]([C@@H]3CO3)[C@@H]2O1 3912806 342986151 /nfs/dbraw/zinc/98/61/51/342986151.db2.gz TZCGMHLATFFNHL-DKXJUACHSA-N 0 0 186.207 0.304 50 30 ACEARN CC1(C)O[C@H]2CO[C@H]([C@@H]3CO3)[C@@H]2O1 3912805 342986183 /nfs/dbraw/zinc/98/61/83/342986183.db2.gz TZCGMHLATFFNHL-RULNZFCNSA-N 0 0 186.207 0.304 50 30 ACEARN CCc1nc(C#N)c(C#N)[nH]1 4002666 342986605 /nfs/dbraw/zinc/98/66/05/342986605.db2.gz JBGUQPNUGTYMCR-UHFFFAOYSA-N 0 0 146.153 0.715 50 30 in-vitro ACEARN Cc1cc(=O)[n-]c([NH+]=CN(C)C)n1 4002861 342986650 /nfs/dbraw/zinc/98/66/50/342986650.db2.gz FFMYFVWJMHUAEY-WEVVVXLNSA-N 0 0 180.211 0.300 50 30 ACEARN Cc1nc(C#N)c(C#N)[nH]1 4002663 342986704 /nfs/dbraw/zinc/98/67/04/342986704.db2.gz ZEAVNOQDMHVDLU-UHFFFAOYSA-N 0 0 132.126 0.461 50 30 in-vitro ACEARN Cc1cccnc1/C(N)=N\O 4269154 342989803 /nfs/dbraw/zinc/98/98/03/342989803.db2.gz UQDFGZCCSCDNSO-UHFFFAOYSA-N 0 0 151.169 0.485 50 30 in-vitro ACEARN CN(C)C=C1C(=O)CCC1=O 4267316 342989825 /nfs/dbraw/zinc/98/98/25/342989825.db2.gz JGURTAONFNVCSZ-UHFFFAOYSA-N 0 0 153.181 0.364 50 30 in-vitro ACEARN CN(C)/C=N/c1ncccn1 4300694 342990545 /nfs/dbraw/zinc/99/05/45/342990545.db2.gz ZSTLENJRVFDEDV-UXBLZVDNSA-N 0 0 150.185 0.698 50 30 ACEARN Cc1nn2c(N)c(C#N)cnc2c1C#N 4343615 342990911 /nfs/dbraw/zinc/99/09/11/342990911.db2.gz HCDDRYPBHVYEQF-UHFFFAOYSA-N 0 0 198.189 0.363 50 30 ACEARN C[C@H](O)[C@H](C)S 4501356 342991841 /nfs/dbraw/zinc/99/18/41/342991841.db2.gz MJQWABQELVFQJL-IMJSIDKUSA-N 0 0 106.190 0.686 50 30 endogenous,in-man ACEARN C[C@H](S)[C@@H](C)O 4501357 342992021 /nfs/dbraw/zinc/99/20/21/342992021.db2.gz MJQWABQELVFQJL-DMTCNVIQSA-N 0 0 106.190 0.686 50 30 endogenous,in-man ACEARN C=C[C@@H]1CC[C@@H](O)[C@H](O)C1 4582685 342993151 /nfs/dbraw/zinc/99/31/51/342993151.db2.gz BSJHRRSHDADBTA-BWZBUEFSSA-N 0 0 142.198 0.694 50 30 ACEARN C[n+]1ccccc1/C=N/[O-] 4577910 342993295 /nfs/dbraw/zinc/99/32/95/342993295.db2.gz JBKPUQTUERUYQE-UHFFFAOYSA-O 0 0 137.162 0.319 50 30 fda ACEARN C[C@H]1CO1 4658609 342993479 /nfs/dbraw/zinc/99/34/79/342993479.db2.gz GOOHAUXETOMSMM-VKHMYHEASA-N 0 0 58.080 0.405 50 30 endogenous,investigational ACEARN CN(C)NC1=CC(=O)CCC1 4653368 342993542 /nfs/dbraw/zinc/99/35/42/342993542.db2.gz JXSXSBLTWVLHOI-UHFFFAOYSA-N 0 0 154.213 0.690 50 30 ACEARN C[C@]1(C#N)CCC(=O)N1 4706390 342994042 /nfs/dbraw/zinc/99/40/42/342994042.db2.gz BXKKJJWDNAORNS-ZCFIWIBFSA-N 0 0 124.143 0.179 50 30 in-vitro ACEARN Cc1cc(=O)n2c(c1C#N)O[C@@H](C)C2 4721647 342994515 /nfs/dbraw/zinc/99/45/15/342994515.db2.gz YPHSVUNQNXOAER-ZETCQYMHSA-N 0 0 190.202 0.809 50 30 ACEARN Cc1cc(=O)n2c(c1C#N)O[C@H](C)C2 4721646 342994578 /nfs/dbraw/zinc/99/45/78/342994578.db2.gz YPHSVUNQNXOAER-SSDOTTSWSA-N 0 0 190.202 0.809 50 30 ACEARN CC1C(C#N)(C#N)C1(C#N)C#N 4776648 342995277 /nfs/dbraw/zinc/99/52/77/342995277.db2.gz SCUFFSVFABGZIV-UHFFFAOYSA-N 0 0 156.148 0.703 50 30 ACEARN C[C@H]1CO[S@@](=O)O1 4803077 342995782 /nfs/dbraw/zinc/99/57/82/342995782.db2.gz SJHAYVFVKRXMKG-NOWQDGDBSA-N 0 0 122.145 0.000 50 30 in-vitro ACEARN CC#CCN1C(=O)CCC1=O 4829980 342996109 /nfs/dbraw/zinc/99/61/09/342996109.db2.gz QDQNADCDPPLYBO-UHFFFAOYSA-N 0 0 151.165 0.159 50 30 ACEARN Cc1cccc(C(=O)NO)c1O 4963383 342997393 /nfs/dbraw/zinc/99/73/93/342997393.db2.gz WDMREYFHOOROAO-UHFFFAOYSA-N 0 0 167.164 0.820 50 30 in-vitro ACEARN C[C@H](O)CS 5138742 342999193 /nfs/dbraw/zinc/99/91/93/342999193.db2.gz FETFXNFGOYOOSP-VKHMYHEASA-N 0 0 92.163 0.297 50 30 in-vitro ACEARN CN(C)/C=N/N=C/N(C)C 5342010 343001763 /nfs/dbraw/zinc/00/17/63/343001763.db2.gz AYTAYKXVFZPRAF-KQQUZDAGSA-N 0 0 142.206 0.081 50 30 in-vitro ACEARN C=CCn1c(=N)n(N)c2ccccc21 5495040 343003385 /nfs/dbraw/zinc/00/33/85/343003385.db2.gz ZZGVUVQSOPONHW-UHFFFAOYSA-N 0 0 188.234 0.822 50 30 ACEARN CN(C)/N=C/c1ccncc1 5477518 343003410 /nfs/dbraw/zinc/00/34/10/343003410.db2.gz WWQJWWGFXLZFHD-JXMROGBWSA-N 0 0 149.197 0.977 50 30 ACEARN CNC(=S)N=NCc1cccnc1 5548924 343005045 /nfs/dbraw/zinc/00/50/45/343005045.db2.gz ZDXRMVFOANETBV-WDZFZDKYSA-N 0 0 194.263 0.921 50 30 ACEARN Cc1cc(C#N)c(=O)[nH]c1C 5646404 343005746 /nfs/dbraw/zinc/00/57/46/343005746.db2.gz BUGNNHLZTBPABI-UHFFFAOYSA-N 0 0 148.165 0.863 50 30 in-vitro ACEARN C[S@](=O)CCCC#N 5662943 343006340 /nfs/dbraw/zinc/00/63/40/343006340.db2.gz XCDBAGVWCGHEFB-MRVPVSSYSA-N 0 0 131.200 0.669 50 30 in-vitro ACEARN C[C@H](COC[C@H]1CO1)OC[C@@H]1CO1 5751471 343007705 /nfs/dbraw/zinc/00/77/05/343007705.db2.gz HDPLHDGYGLENEI-HRDYMLBCSA-N 0 0 188.223 0.206 50 30 ACEARN C[C@H](O)CC#N 6020352 343011114 /nfs/dbraw/zinc/01/11/14/343011114.db2.gz BYJAJQGCMSBKPB-BYPYZUCNSA-N 0 0 85.106 0.281 50 30 ACEARN CCc1nnc(NC(=O)CC#N)s1 6125619 343012779 /nfs/dbraw/zinc/01/27/79/343012779.db2.gz XKRLYLOHOMFFKJ-UHFFFAOYSA-N 0 0 196.235 0.953 50 30 ACEARN CN(C)/N=C(\C=O)c1ccc(C=O)o1 6176752 343013103 /nfs/dbraw/zinc/01/31/03/343013103.db2.gz CPBDLQLRQNZDNG-CSKARUKUSA-N 0 0 194.190 0.557 50 30 ACEARN CN(C)/C=C/C(=O)c1cnccn1 6176740 343013289 /nfs/dbraw/zinc/01/32/89/343013289.db2.gz CLHUZMQFALLXDS-ZZXKWVIFSA-N 0 0 177.207 0.735 50 30 in-vitro ACEARN CCCC/C(N)=N\O 6755998 343016554 /nfs/dbraw/zinc/01/65/54/343016554.db2.gz RRNLVICCUZTJOW-UHFFFAOYSA-N 0 0 116.164 0.923 50 30 in-vitro ACEARN Cc1n[nH]c(C)c1C#N 7023207 343017224 /nfs/dbraw/zinc/01/72/24/343017224.db2.gz PNTVBTYFIVEVET-UHFFFAOYSA-N 0 0 121.143 0.898 50 30 ACEARN CC(C)OCCCNC(=O)CC#N 7991072 343017564 /nfs/dbraw/zinc/01/75/64/343017564.db2.gz JNBXIQGNRWMCOZ-UHFFFAOYSA-N 0 0 184.239 0.831 50 30 in-vitro ACEARN Cc1c(C=Nc2nc[nH]n2)cnn1C 8548556 343018640 /nfs/dbraw/zinc/01/86/40/343018640.db2.gz VNZNPAVSFVXCQN-YCRREMRBSA-N 0 0 190.210 0.597 50 30 ACEARN Cc1cc(N(C)C)c(C#N)c(=O)[nH]1 8606811 343018931 /nfs/dbraw/zinc/01/89/31/343018931.db2.gz BMQKSNHUDFPJNN-UHFFFAOYSA-N 0 0 177.207 0.621 50 30 ACEARN NC(=S)NN=Cc1ccccc1 8579269 343019051 /nfs/dbraw/zinc/01/90/51/343019051.db2.gz UYHCMAZIKNVDSX-UHFFFAOYSA-N 0 0 179.248 0.854 50 30 ACEARN CN(C)c1cc[nH]c(=O)c1C#N 8580292 343019064 /nfs/dbraw/zinc/01/90/64/343019064.db2.gz HLCZCBPPRBHVIE-UHFFFAOYSA-N 0 0 163.180 0.313 50 30 ACEARN Cc1n(O)c2c([n+]1[O-])CCC/C2=N\O 9007828 343021058 /nfs/dbraw/zinc/02/10/58/343021058.db2.gz PZNASDLRBRMBFP-RMKNXTFCSA-N 0 0 197.194 0.182 50 30 ACEARN CCCN1C[C@H](C#N)CC1=O 11893831 343026442 /nfs/dbraw/zinc/02/64/42/343026442.db2.gz ZNANZHLGGJCDJJ-ZETCQYMHSA-N 0 0 152.197 0.768 50 30 ACEARN CC(C)N1C[C@H](C#N)CC1=O 11893837 343026490 /nfs/dbraw/zinc/02/64/90/343026490.db2.gz ZGSQAUSJTMSOFW-ZETCQYMHSA-N 0 0 152.197 0.767 50 30 ACEARN CCCN1C[C@@H](C#N)CC1=O 11893827 343026575 /nfs/dbraw/zinc/02/65/75/343026575.db2.gz ZNANZHLGGJCDJJ-SSDOTTSWSA-N 0 0 152.197 0.768 50 30 ACEARN CN(C)/C=N/c1occc1C(N)=O 12017192 343028405 /nfs/dbraw/zinc/02/84/05/343028405.db2.gz ILWCTEIVEMGNQF-BJMVGYQFSA-N 0 0 181.195 0.600 50 30 ACEARN Cc1cc(C#N)no1 12370156 343029294 /nfs/dbraw/zinc/02/92/94/343029294.db2.gz JTPIMYCMWLOEDD-UHFFFAOYSA-N 0 0 108.100 0.855 50 30 in-vitro ACEARN CCC(=O)CC#N 12359719 343029343 /nfs/dbraw/zinc/02/93/43/343029343.db2.gz KOYWUYIBEXFRFH-UHFFFAOYSA-N 0 0 97.117 0.879 50 30 ACEARN Cc1cnn(C[C@@H](C)/C(N)=N\O)c1 12395111 343029566 /nfs/dbraw/zinc/02/95/66/343029566.db2.gz CCNIVSZRAZZPIO-SSDOTTSWSA-N 0 0 182.227 0.574 50 30 ACEARN Cc1ccn(CC/C(N)=N/O)n1 12395065 343029751 /nfs/dbraw/zinc/02/97/51/343029751.db2.gz YROVLEGKZCWSKT-UHFFFAOYSA-N 0 0 168.200 0.328 50 30 ACEARN CN(C)/C=C/C(=O)c1cnn(C)c1 12394442 343029754 /nfs/dbraw/zinc/02/97/54/343029754.db2.gz QMWPEMVHSGALOP-SNAWJCMRSA-N 0 0 179.223 0.678 50 30 ACEARN Cc1cnn(C[C@H](C)/C(N)=N\O)c1 12395109 343029762 /nfs/dbraw/zinc/02/97/62/343029762.db2.gz CCNIVSZRAZZPIO-ZETCQYMHSA-N 0 0 182.227 0.574 50 30 ACEARN Cc1cnn([C@H](C)C/C(N)=N\O)c1 12395059 343029777 /nfs/dbraw/zinc/02/97/77/343029777.db2.gz AVJZZMSSWXOTPH-SSDOTTSWSA-N 0 0 182.227 0.889 50 30 ACEARN Cc1cnn([C@@H](C)C/C(N)=N\O)c1 12395057 343029824 /nfs/dbraw/zinc/02/98/24/343029824.db2.gz AVJZZMSSWXOTPH-ZETCQYMHSA-N 0 0 182.227 0.889 50 30 ACEARN CCn1ccc(CC#N)n1 12397777 343030032 /nfs/dbraw/zinc/03/00/32/343030032.db2.gz ZXXDFNZUOONVLE-UHFFFAOYSA-N 0 0 135.170 0.969 50 30 in-vitro ACEARN CCn1nccc1C#N 12398966 343030490 /nfs/dbraw/zinc/03/04/90/343030490.db2.gz DSIYMVSTTVQBGR-UHFFFAOYSA-N 0 0 121.143 0.775 50 30 in-vitro ACEARN CC1(C)[C@@H](C#N)[C@]1(C#N)C(N)=O 12402026 343030621 /nfs/dbraw/zinc/03/06/21/343030621.db2.gz QXSCRHNKTOUOFO-SVGQVSJJSA-N 0 0 163.180 0.161 50 30 ACEARN Cc1nccc(/C=N/O)n1 12505685 343031836 /nfs/dbraw/zinc/03/18/36/343031836.db2.gz TUOSNYDPUOFVCD-XBXARRHUSA-N 0 0 137.142 0.593 50 30 ACEARN Cc1nn(C)c(=O)c(C#N)c1C 12505858 343031845 /nfs/dbraw/zinc/03/18/45/343031845.db2.gz CIZYZUBJNUBRNR-UHFFFAOYSA-N 0 0 163.180 0.269 50 30 ACEARN CNC=CC(=O)C(F)(F)F 12668624 343031860 /nfs/dbraw/zinc/03/18/60/343031860.db2.gz KZDZWARFROOLHN-NSCUHMNNSA-N 0 0 153.103 0.851 50 30 ACEARN CC1(C)O[C@H]2[C@@H](CO[C@@H]2[C@@H]2CO2)O1 12857065 343032570 /nfs/dbraw/zinc/03/25/70/343032570.db2.gz TZCGMHLATFFNHL-OSMVPFSASA-N 0 0 186.207 0.304 50 30 ACEARN CC/C(C)=N/NC(N)=S 13115335 343032975 /nfs/dbraw/zinc/03/29/75/343032975.db2.gz NCQXVINEPVAIDB-QPJJXVBHSA-N 0 0 145.231 0.606 50 30 ACEARN CC[C@@](C)(N)C#N 13354829 343034069 /nfs/dbraw/zinc/03/40/69/343034069.db2.gz JCLSEQJEXYHVTC-RXMQYKEDSA-N 0 0 98.149 0.637 50 30 ACEARN CC[C@](C)(N)C#N 13354824 343034194 /nfs/dbraw/zinc/03/41/94/343034194.db2.gz JCLSEQJEXYHVTC-YFKPBYRVSA-N 0 0 98.149 0.637 50 30 ACEARN CC[C@@H](O)C#CC#C/C=C/CO 13433869 343034741 /nfs/dbraw/zinc/03/47/41/343034741.db2.gz QFBMIOGKDCDLDH-BREXMAIKSA-N 0 0 164.204 0.313 50 30 biogenic ACEARN Cc1ncc(CO)c(/C=N\O)c1O 13519926 343035628 /nfs/dbraw/zinc/03/56/28/343035628.db2.gz QXKIIRAOFHLZMD-KMKOMSMNSA-N 0 0 182.179 0.396 50 30 ACEARN CC(C)[C@@H](N)C#N 13549174 343036377 /nfs/dbraw/zinc/03/63/77/343036377.db2.gz ZMMPZEFSSVTIIW-YFKPBYRVSA-N 0 0 98.149 0.493 50 30 in-vitro ACEARN CC1(C)N=C(/C=N/O)CN1O 13758179 343037207 /nfs/dbraw/zinc/03/72/07/343037207.db2.gz BWVJSLGDLQHZAG-XVNBXDOJSA-N 0 0 157.173 0.328 50 30 ACEARN Oc1cccc(C=Nn2cnnc2)c1 14137639 343038150 /nfs/dbraw/zinc/03/81/50/343038150.db2.gz VQKBHLPSAZGWEG-UHFFFAOYSA-N 0 0 188.190 0.866 50 30 ACEARN CC[C@H](O)CC#N 14502481 343038970 /nfs/dbraw/zinc/03/89/70/343038970.db2.gz FXHRDEQPODSZQL-YFKPBYRVSA-N 0 0 99.133 0.671 50 30 ACEARN CC[C@@H](O)CC#N 14502478 343039029 /nfs/dbraw/zinc/03/90/29/343039029.db2.gz FXHRDEQPODSZQL-RXMQYKEDSA-N 0 0 99.133 0.671 50 30 ACEARN Cc1ncc(C#N)cn1 14593177 343039422 /nfs/dbraw/zinc/03/94/22/343039422.db2.gz JQXXDALJZOCGKU-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN COc1ccc(OC)c(/C(N)=N/O)c1 14807435 343040276 /nfs/dbraw/zinc/04/02/76/343040276.db2.gz YUMNPGOKYSNXLI-UHFFFAOYSA-N 0 0 196.206 0.798 50 30 ACEARN CCC/C(N)=N\O 15020970 343041460 /nfs/dbraw/zinc/04/14/60/343041460.db2.gz OPENCMFJZQABIY-UHFFFAOYSA-N 0 0 102.137 0.533 50 30 in-vitro ACEARN CCC(C)(C)NC(=N)NC#N 15848248 343042691 /nfs/dbraw/zinc/04/26/91/343042691.db2.gz VZVGEDRCVUKSEL-UHFFFAOYSA-N 0 0 154.217 0.560 50 30 in-man ACEARN CN(O)C(=O)c1ccco1 15780037 343042708 /nfs/dbraw/zinc/04/27/08/343042708.db2.gz KCAHIEOWHDMBKM-UHFFFAOYSA-N 0 0 141.126 0.741 50 30 in-vitro ACEARN Cc1ccc(/C(N)=N/O)n1C 15828496 343042777 /nfs/dbraw/zinc/04/27/77/343042777.db2.gz JARMDBDCZSRKRJ-UHFFFAOYSA-N 0 0 153.185 0.428 50 30 ACEARN CN(C)c1ccc(/C(N)=N\O)cc1 16082742 343043005 /nfs/dbraw/zinc/04/30/05/343043005.db2.gz NLVACMKNLOCQRQ-UHFFFAOYSA-N 0 0 179.223 0.847 50 30 in-vitro ACEARN CC[C@H](C)/C(N)=N/O 16082804 343043082 /nfs/dbraw/zinc/04/30/82/343043082.db2.gz ZFGUAQSDWQIVMM-BYPYZUCNSA-N 0 0 116.164 0.779 50 30 in-vitro ACEARN CNC(=O)c1ccc(C#N)cc1 16189296 343043620 /nfs/dbraw/zinc/04/36/20/343043620.db2.gz UGGZWKXUBBYXLT-UHFFFAOYSA-N 0 0 160.176 0.918 50 30 in-vitro ACEARN Cc1nnc(CC#N)[nH]1 16249007 343043677 /nfs/dbraw/zinc/04/36/77/343043677.db2.gz JPJXXDXAJJOQOX-UHFFFAOYSA-N 0 0 122.131 0.179 50 30 in-vitro ACEARN CN(C)C=Nc1n[nH]cc1C#N 18044423 343047708 /nfs/dbraw/zinc/04/77/08/343047708.db2.gz KHSMXXWEJUQZOF-WEVVVXLNSA-N 0 0 163.184 0.503 50 30 in-vitro ACEARN CCn1cc(C(=O)CC#N)cn1 18052621 343047922 /nfs/dbraw/zinc/04/79/22/343047922.db2.gz IUGVXDOWMXMPRR-UHFFFAOYSA-N 0 0 163.180 0.999 50 30 ACEARN CC1(C)C/C(=N/O)C(=O)C(C)(C)N1 18173531 343048385 /nfs/dbraw/zinc/04/83/85/343048385.db2.gz GTUIUAIIFKBWBO-POHAHGRESA-N 0 0 184.239 0.936 50 30 ACEARN CCc1nc(N)c(C#N)c(N)c1C#N 19143364 343051608 /nfs/dbraw/zinc/05/16/08/343051608.db2.gz APYHVQUNXLXKSG-UHFFFAOYSA-N 0 0 187.206 0.552 50 30 ACEARN C[C@H]1CN(CC#N)C[C@H](C)O1 19230029 343051913 /nfs/dbraw/zinc/05/19/13/343051913.db2.gz PPVYBUDZLWUTPP-YUMQZZPRSA-N 0 0 154.213 0.619 50 30 in-vitro ACEARN CN(CCC#N)CCN(C)CCC#N 19366300 343053249 /nfs/dbraw/zinc/05/32/49/343053249.db2.gz SZYOFXQQZPULAN-UHFFFAOYSA-N 0 0 194.282 0.677 50 30 ACEARN Cc1nccn1CC#N 19433908 343055144 /nfs/dbraw/zinc/05/51/44/343055144.db2.gz NWZKSTUZKJCCMK-UHFFFAOYSA-N 0 0 121.143 0.715 50 30 in-vitro ACEARN Cc1ccc(C(=O)NO)cc1O 19477869 343056308 /nfs/dbraw/zinc/05/63/08/343056308.db2.gz ARCSVGKFZWOSCC-UHFFFAOYSA-N 0 0 167.164 0.820 50 30 in-vitro ACEARN Cc1ccc(C(=O)NO)c(O)c1 19504662 343056785 /nfs/dbraw/zinc/05/67/85/343056785.db2.gz GWUYSOZDSVVSQU-UHFFFAOYSA-N 0 0 167.164 0.820 50 30 ACEARN CC(C)Nc1ncc(C#N)c(N)n1 19796934 343060903 /nfs/dbraw/zinc/06/09/03/343060903.db2.gz MVTLYOKAEYDACT-UHFFFAOYSA-N 0 0 177.211 0.751 50 30 ACEARN CC[C@H](O)C#CCN1CCOCC1 19827314 343061327 /nfs/dbraw/zinc/06/13/27/343061327.db2.gz XSBTZQZWELNQRO-JTQLQIEISA-N 0 0 183.251 0.093 50 30 ACEARN C[C@H](O)CC#CCN1CCOCC1 19830981 343061346 /nfs/dbraw/zinc/06/13/46/343061346.db2.gz YAOKOEZIJZDOHS-JTQLQIEISA-N 0 0 183.251 0.093 50 30 ACEARN Cc1cc(C)nc(NC(=O)CC#N)n1 19814325 343061362 /nfs/dbraw/zinc/06/13/62/343061362.db2.gz XAYNCBRHNGLKTJ-UHFFFAOYSA-N 0 0 190.206 0.946 50 30 ACEARN CN(CCC#N)C[C@@H]1CO1 19833408 343061392 /nfs/dbraw/zinc/06/13/92/343061392.db2.gz RGTWUWWGJZORLS-SSDOTTSWSA-N 0 0 140.186 0.231 50 30 in-vitro ACEARN CC[C@](C)(O)C#CCN1CCOCC1 19830922 343061421 /nfs/dbraw/zinc/06/14/21/343061421.db2.gz BBOLWLBYIPIKCH-NSHDSACASA-N 0 0 197.278 0.483 50 30 ACEARN CC[C@@H](O)C#CCN1CCOCC1 19827311 343061475 /nfs/dbraw/zinc/06/14/75/343061475.db2.gz XSBTZQZWELNQRO-SNVBAGLBSA-N 0 0 183.251 0.093 50 30 ACEARN CN(CCC#N)C[C@H]1CO1 19833409 343061483 /nfs/dbraw/zinc/06/14/83/343061483.db2.gz RGTWUWWGJZORLS-ZETCQYMHSA-N 0 0 140.186 0.231 50 30 in-vitro ACEARN CN(CCC#N)CC(=O)N1CCCC1 19834185 343061515 /nfs/dbraw/zinc/06/15/15/343061515.db2.gz CPHSFQMJUJBWFT-UHFFFAOYSA-N 0 0 195.266 0.454 50 30 ACEARN CC[C@@](C)(O)C#CCN1CCOCC1 19830921 343061556 /nfs/dbraw/zinc/06/15/56/343061556.db2.gz BBOLWLBYIPIKCH-LLVKDONJSA-N 0 0 197.278 0.483 50 30 ACEARN CN(CCC#N)CCC#N 19833426 343061634 /nfs/dbraw/zinc/06/16/34/343061634.db2.gz NPMCIHCQSNHBDX-UHFFFAOYSA-N 0 0 137.186 0.746 50 30 in-vitro ACEARN CC(C)[C@](C)(N)C#N 19851487 343062588 /nfs/dbraw/zinc/06/25/88/343062588.db2.gz CAOHBROWLMCZRP-ZCFIWIBFSA-N 0 0 112.176 0.883 50 30 in-vitro ACEARN CC(C)[C@@](C)(N)C#N 19851482 343062690 /nfs/dbraw/zinc/06/26/90/343062690.db2.gz CAOHBROWLMCZRP-LURJTMIESA-N 0 0 112.176 0.883 50 30 ACEARN C[C@H](C#N)N(C)C 19935088 343064443 /nfs/dbraw/zinc/06/44/43/343064443.db2.gz GQJKKKULUSFWSC-RXMQYKEDSA-N 0 0 98.149 0.460 50 30 ACEARN CN(C)C(C)(C)C#N 19935134 343064448 /nfs/dbraw/zinc/06/44/48/343064448.db2.gz RIDGSEGTBIWFTK-UHFFFAOYSA-N 0 0 112.176 0.850 50 30 in-vitro ACEARN C[C@H](C#N)N1CCOCC1 19935104 343064454 /nfs/dbraw/zinc/06/44/54/343064454.db2.gz YRJOBFAKVQTZCE-SSDOTTSWSA-N 0 0 140.186 0.231 50 30 in-vitro ACEARN CCCCNCC#N 20044309 343066351 /nfs/dbraw/zinc/06/63/51/343066351.db2.gz SPMMZKAWNAKPJM-UHFFFAOYSA-N 0 0 112.176 0.900 50 30 ACEARN CCc1c(C#N)cc[nH]c1=O 20064375 343066817 /nfs/dbraw/zinc/06/68/17/343066817.db2.gz NMGZUKBIQFKYJF-UHFFFAOYSA-N 0 0 148.165 0.809 50 30 ACEARN CN(C)c1ccccc1/C(N)=N/O 20076068 343067243 /nfs/dbraw/zinc/06/72/43/343067243.db2.gz BKZQKPSNIALJPP-UHFFFAOYSA-N 0 0 179.223 0.847 50 30 ACEARN C[C@H](C#N)NC1CC1 20177391 343068014 /nfs/dbraw/zinc/06/80/14/343068014.db2.gz UMMIQMAIGBATCS-RXMQYKEDSA-N 0 0 110.160 0.650 50 30 ACEARN CCc1nc2ncc(C#N)c(N)n2n1 20134463 343068135 /nfs/dbraw/zinc/06/81/35/343068135.db2.gz SKCRAXMUACEFDK-UHFFFAOYSA-N 0 0 188.194 0.141 50 30 ACEARN CNC(C)(C)C#N 20177636 343068183 /nfs/dbraw/zinc/06/81/83/343068183.db2.gz NKQVYJRZBVRXRU-UHFFFAOYSA-N 0 0 98.149 0.508 50 30 ACEARN Cc1nc(C/C(N)=N/O)cs1 20285777 343071331 /nfs/dbraw/zinc/07/13/31/343071331.db2.gz CBJSFKRUIVTFJQ-UHFFFAOYSA-N 0 0 171.225 0.740 50 30 ACEARN C[C@H](Oc1ccccc1C#N)C(N)=O 20297505 343071398 /nfs/dbraw/zinc/07/13/98/343071398.db2.gz DQKFGAITHBWHRW-ZETCQYMHSA-N 0 0 190.202 0.811 50 30 ACEARN Cc1nc(N)c(C#N)cc1C#N 20286911 343071403 /nfs/dbraw/zinc/07/14/03/343071403.db2.gz WDPUOYPYEKYTMM-UHFFFAOYSA-N 0 0 158.164 0.716 50 30 ACEARN C[C@H](Oc1ccc(C#N)cc1)C(N)=O 20297692 343071438 /nfs/dbraw/zinc/07/14/38/343071438.db2.gz JHIGQTTZYWLCKT-ZETCQYMHSA-N 0 0 190.202 0.811 50 30 ACEARN Cc1c(C(=O)CC#N)cnn1C 20328934 343071950 /nfs/dbraw/zinc/07/19/50/343071950.db2.gz KBIYVULNPPUXMJ-UHFFFAOYSA-N 0 0 163.180 0.825 50 30 ACEARN CC1(C=O)CC1 20440038 343073454 /nfs/dbraw/zinc/07/34/54/343073454.db2.gz DOJZSEYEQKWUSI-UHFFFAOYSA-N 0 0 84.118 0.985 50 30 ACEARN C#CCN1C[C@@H](C)C(=O)C[C@H]1C 20791439 343074680 /nfs/dbraw/zinc/07/46/80/343074680.db2.gz QKOONSQMCOIEKG-RKDXNWHRSA-N 0 0 165.236 0.919 50 30 ACEARN C#CCN1C[C@@H](C)C(=O)C[C@@H]1C 20791443 343074727 /nfs/dbraw/zinc/07/47/27/343074727.db2.gz QKOONSQMCOIEKG-BDAKNGLRSA-N 0 0 165.236 0.919 50 30 ACEARN C#CCN1C[C@H](C)C(=O)C[C@@H]1C 20791435 343074768 /nfs/dbraw/zinc/07/47/68/343074768.db2.gz QKOONSQMCOIEKG-IUCAKERBSA-N 0 0 165.236 0.919 50 30 ACEARN C#CCN1C[C@H](C)C(=O)C[C@H]1C 20791431 343074824 /nfs/dbraw/zinc/07/48/24/343074824.db2.gz QKOONSQMCOIEKG-DTWKUNHWSA-N 0 0 165.236 0.919 50 30 ACEARN C#CC[N@H+]1CCC[C@@H](C(=O)[O-])C1 21951542 343075938 /nfs/dbraw/zinc/07/59/38/343075938.db2.gz XFMSYSNYSWRUAO-MRVPVSSYSA-N 0 0 167.208 0.416 50 30 ACEARN Cc1cc(N)ncc1C#N 21981877 343076862 /nfs/dbraw/zinc/07/68/62/343076862.db2.gz WOQVCAIIMZEFGA-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN Cc1cnc(N)c(C#N)c1 21981824 343076902 /nfs/dbraw/zinc/07/69/02/343076902.db2.gz OOKFORLRLLVDOD-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN Cc1cc(C#N)cnc1N 21981876 343076967 /nfs/dbraw/zinc/07/69/67/343076967.db2.gz SLOISJVQLUVVSD-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN C#CCN1CCCC1=O 21993361 343077182 /nfs/dbraw/zinc/07/71/82/343077182.db2.gz QRGALCLKIGCPJI-UHFFFAOYSA-N 0 0 123.155 0.242 50 30 in-vitro ACEARN Cc1nc(N)ncc1C#N 22009462 343077691 /nfs/dbraw/zinc/07/76/91/343077691.db2.gz UAMNOSOUFLKQAB-UHFFFAOYSA-N 0 0 134.142 0.239 50 30 in-vitro ACEARN Cc1cc(N)cnc1C#N 22016776 343077797 /nfs/dbraw/zinc/07/77/97/343077797.db2.gz MXGVUDGLKVQZPB-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN C[C@H]1CC(=O)C=C(N)C1 22126774 343079132 /nfs/dbraw/zinc/07/91/32/343079132.db2.gz OUTDGRREBULAEH-RXMQYKEDSA-N 0 0 125.171 0.828 50 30 in-vitro ACEARN CC[C@@H](N)C#N 22220813 343081454 /nfs/dbraw/zinc/08/14/54/343081454.db2.gz DQQIUVCNBOJDGF-SCSAIBSYSA-N 0 0 84.122 0.247 50 30 in-vitro ACEARN CC[C@H](N)C#N 22220815 343081461 /nfs/dbraw/zinc/08/14/61/343081461.db2.gz DQQIUVCNBOJDGF-BYPYZUCNSA-N 0 0 84.122 0.247 50 30 in-vitro ACEARN CC(C)[C@@H](C#N)N1CCOCC1 24002972 343085475 /nfs/dbraw/zinc/08/54/75/343085475.db2.gz XAQYDKNBJQZQER-SECBINFHSA-N 0 0 168.240 0.867 50 30 ACEARN N#Cc1[nH]nc2cccnc12 24739595 343086262 /nfs/dbraw/zinc/08/62/62/343086262.db2.gz NSOABZDBECYZLT-UHFFFAOYSA-N 0 0 144.137 0.830 50 30 ACEARN N#Cc1cnn2ccncc12 24728900 343086516 /nfs/dbraw/zinc/08/65/16/343086516.db2.gz KIIXBTSGEJAYKB-UHFFFAOYSA-N 0 0 144.137 0.601 50 30 ACEARN Cc1cc(C#N)nc(C)n1 25491384 343086795 /nfs/dbraw/zinc/08/67/95/343086795.db2.gz CWWJHIUHWKKTQO-UHFFFAOYSA-N 0 0 133.154 0.965 50 30 ACEARN O/N=C1\CO[C@@H]2C[C@@H](O)CC[C@H]12 25624662 343087187 /nfs/dbraw/zinc/08/71/87/343087187.db2.gz FYGKUSWMKUVGGH-RKJWMKCUSA-N 0 0 171.196 0.376 50 30 ACEARN C[C@H](C#N)CN(C)C 26442949 343088418 /nfs/dbraw/zinc/08/84/18/343088418.db2.gz DVPWXHWDYIFFGG-ZCFIWIBFSA-N 0 0 112.176 0.708 50 30 ACEARN CC[C@](C)(C#N)NC 26515260 343089101 /nfs/dbraw/zinc/08/91/01/343089101.db2.gz OUYNDYIXUXIYIG-ZCFIWIBFSA-N 0 0 112.176 0.898 50 30 ACEARN CC[C@@](C)(C#N)NC 26515262 343089154 /nfs/dbraw/zinc/08/91/54/343089154.db2.gz OUYNDYIXUXIYIG-LURJTMIESA-N 0 0 112.176 0.898 50 30 ACEARN CCCC[N+](C)(C)CC(=O)[O-] 27621679 343091480 /nfs/dbraw/zinc/09/14/80/343091480.db2.gz QWVNYYTZIQWSRS-UHFFFAOYSA-O 0 0 160.237 0.948 50 30 in-vitro ACEARN C=CCN1CC(=O)N(CC=C)CC1=O 28541577 343091860 /nfs/dbraw/zinc/09/18/60/343091860.db2.gz ZJEDOZAYBZZGPQ-UHFFFAOYSA-N 0 0 194.234 0.029 50 30 ACEARN Cc1cc(CC#N)n(C)n1 30678204 343092896 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C[C@H](/C(N)=N\O)n1ccnc1 43516397 343254123 /nfs/dbraw/zinc/25/41/23/343254123.db2.gz DKPHUPIEWFKDPZ-RXMQYKEDSA-N 0 0 154.173 0.191 50 30 in-vitro ACEARN CC[C@H](C#N)OC 43556929 343255684 /nfs/dbraw/zinc/25/56/84/343255684.db2.gz HLGNKWVNJVYHJO-RXMQYKEDSA-N 0 0 99.133 0.935 50 30 ACEARN Cc1cc(C#N)ccc1S(N)(=O)=O 43674104 343258919 /nfs/dbraw/zinc/25/89/19/343258919.db2.gz ZPBWQJVJQZCWLG-UHFFFAOYSA-N 0 0 196.231 0.514 50 30 in-vitro ACEARN Cc1nn2c(N)ccnc2c1C#N 43828044 343259856 /nfs/dbraw/zinc/25/98/56/343259856.db2.gz VVNLYDPRFBZTEI-UHFFFAOYSA-N 0 0 173.179 0.492 50 30 ACEARN CCC(=O)OCS 44124059 343260768 /nfs/dbraw/zinc/26/07/68/343260768.db2.gz FZOXUVQVBQMDLT-UHFFFAOYSA-N 0 0 120.173 0.827 50 30 ACEARN Cc1cc(C#N)cc(C)[n+]1[O-] 45787137 343271974 /nfs/dbraw/zinc/27/19/74/343271974.db2.gz GYIPHUBTBCQVKL-UHFFFAOYSA-N 0 0 148.165 0.809 50 30 ACEARN Cc1noc(CC#N)n1 45893595 343272828 /nfs/dbraw/zinc/27/28/28/343272828.db2.gz VASMWVCYNGXIJC-UHFFFAOYSA-N 0 0 123.115 0.444 50 30 in-vitro ACEARN Cc1ccncc1/C(N)=N/O 47478148 343273256 /nfs/dbraw/zinc/27/32/56/343273256.db2.gz WPASYGFBUXMARY-UHFFFAOYSA-N 0 0 151.169 0.485 50 30 ACEARN CCCCNC(=O)NC(=O)CC#N 48520841 343274615 /nfs/dbraw/zinc/27/46/15/343274615.db2.gz UVNKNKHHOYKYKA-UHFFFAOYSA-N 0 0 183.211 0.526 50 30 ACEARN N/C(COC1CCC1)=N\O 50520616 343283581 /nfs/dbraw/zinc/28/35/81/343283581.db2.gz XFPMEDCHIXBNAS-UHFFFAOYSA-N 0 0 144.174 0.302 50 30 in-vitro ACEARN CCn1cc(CC#N)cn1 50539831 343283759 /nfs/dbraw/zinc/28/37/59/343283759.db2.gz MDLILOGEFQBDLL-UHFFFAOYSA-N 0 0 135.170 0.969 50 30 ACEARN Cc1nc[nH]c1CC#N 52508193 343306056 /nfs/dbraw/zinc/30/60/56/343306056.db2.gz RREQMVIEIZZIPD-UHFFFAOYSA-N 0 0 121.143 0.784 50 30 ACEARN CC(C)NC(=O)NC[C@H](C)C#N 54157577 343318706 /nfs/dbraw/zinc/31/87/06/343318706.db2.gz RYBUGGCSNLEQMK-SSDOTTSWSA-N 0 0 169.228 0.854 50 30 ACEARN C=CCOc1nccnc1C#N 54380038 343322491 /nfs/dbraw/zinc/32/24/91/343322491.db2.gz XDYGWJACQNDDAZ-UHFFFAOYSA-N 0 0 161.164 0.913 50 30 ACEARN N#Cc1nccnc1-n1cccn1 54379497 343322717 /nfs/dbraw/zinc/32/27/17/343322717.db2.gz BLMOYLACGVEDMI-UHFFFAOYSA-N 0 0 171.163 0.534 50 30 ACEARN Cc1nc(N)n(CCC#N)n1 54404540 343323371 /nfs/dbraw/zinc/32/33/71/343323371.db2.gz XLSLZBMTXAFEOF-UHFFFAOYSA-N 0 0 151.173 0.082 50 30 ACEARN Cc1cc(N)nn1CCC#N 54404739 343323378 /nfs/dbraw/zinc/32/33/78/343323378.db2.gz VVCMXMNDBNUCJJ-UHFFFAOYSA-N 0 0 150.185 0.687 50 30 in-vitro ACEARN CC1=CC(=O)C(C)(C)NC1 54954718 343332028 /nfs/dbraw/zinc/33/20/28/343332028.db2.gz SKNFWIOLLHPFOP-UHFFFAOYSA-N 0 0 139.198 0.884 50 30 ACEARN CCn1ccnc1CC#N 54957014 343332280 /nfs/dbraw/zinc/33/22/80/343332280.db2.gz LDTYEUBXAVXINI-UHFFFAOYSA-N 0 0 135.170 0.969 50 30 in-vitro ACEARN C=C(Cl)CN1CCNC(=O)C1 58403692 343339454 /nfs/dbraw/zinc/33/94/54/343339454.db2.gz UXJDCGYWORSJRX-UHFFFAOYSA-N 0 0 174.631 0.171 50 30 ACEARN C[C@@H]1CC[C@@H](C)OS(=O)(=O)O1 59618197 343346219 /nfs/dbraw/zinc/34/62/19/343346219.db2.gz FFNNTDFOYJVHHU-PHDIDXHHSA-N 0 0 180.225 0.835 50 30 ACEARN Cc1c[nH]c(CC#N)n1 59816976 343347827 /nfs/dbraw/zinc/34/78/27/343347827.db2.gz XZZORRSDKILMNA-UHFFFAOYSA-N 0 0 121.143 0.784 50 30 ACEARN CC(C)OCCn1cnc(C#N)n1 60060215 343350073 /nfs/dbraw/zinc/35/00/73/343350073.db2.gz XOVCZIVVKIKHMY-UHFFFAOYSA-N 0 0 180.211 0.575 50 30 ACEARN N#Cc1ncn(C[C@H]2CCCCO2)n1 60060171 343350107 /nfs/dbraw/zinc/35/01/07/343350107.db2.gz YNHGNOXIUKACAO-MRVPVSSYSA-N 0 0 192.222 0.719 50 30 ACEARN N#Cc1ncn(C[C@@H]2CCCCO2)n1 60060167 343350181 /nfs/dbraw/zinc/35/01/81/343350181.db2.gz YNHGNOXIUKACAO-QMMMGPOBSA-N 0 0 192.222 0.719 50 30 ACEARN Cc1cc(Cn2cnc(C#N)n2)on1 60060382 343350686 /nfs/dbraw/zinc/35/06/86/343350686.db2.gz MTOFJVOJNZAQQZ-UHFFFAOYSA-N 0 0 189.178 0.495 50 30 ACEARN N#Cc1ncn(Cc2ccccn2)n1 60142887 343351236 /nfs/dbraw/zinc/35/12/36/343351236.db2.gz DKIHBNQZSAXIMV-UHFFFAOYSA-N 0 0 185.190 0.593 50 30 ACEARN CC(C)OCC[C@@H](N)C#N 62443366 343373807 /nfs/dbraw/zinc/37/38/07/343373807.db2.gz YUWFPOOODXHADF-SSDOTTSWSA-N 0 0 142.202 0.652 50 30 in-vitro ACEARN CC(C)OCC[C@H](N)C#N 62443363 343373958 /nfs/dbraw/zinc/37/39/58/343373958.db2.gz YUWFPOOODXHADF-ZETCQYMHSA-N 0 0 142.202 0.652 50 30 in-vitro ACEARN Cc1ccc(CC#N)nn1 63046492 343397640 /nfs/dbraw/zinc/39/76/40/343397640.db2.gz SUBUNYSLMCHRAG-UHFFFAOYSA-N 0 0 133.154 0.851 50 30 in-vitro ACEARN CCC1(C=O)COC1 66309270 343409381 /nfs/dbraw/zinc/40/93/81/343409381.db2.gz WBBLZANXGQZNNM-UHFFFAOYSA-N 0 0 114.144 0.612 50 30 in-vitro ACEARN CC1(C=O)COC1 66309268 343409476 /nfs/dbraw/zinc/40/94/76/343409476.db2.gz DUQGFIKXKISULR-UHFFFAOYSA-N 0 0 100.117 0.222 50 30 in-vitro ACEARN Cc1c(CC#N)cnn1C 66324850 343409841 /nfs/dbraw/zinc/40/98/41/343409841.db2.gz MCSZASAYUGLBOY-UHFFFAOYSA-N 0 0 135.170 0.795 50 30 ACEARN Cc1nn(C)cc1CC#N 66324847 343409991 /nfs/dbraw/zinc/40/99/91/343409991.db2.gz NWHFTWDQSDQNBB-UHFFFAOYSA-N 0 0 135.170 0.795 50 30 ACEARN Cc1cc(N)cc(C#N)n1 67172929 343410225 /nfs/dbraw/zinc/41/02/25/343410225.db2.gz MBNHSNBNZGBNKY-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN Cc1ncncc1C#N 67425300 343410632 /nfs/dbraw/zinc/41/06/32/343410632.db2.gz UXXDANNCYCRMDU-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN CCn1cncc(C#N)c1=O 67425294 343410954 /nfs/dbraw/zinc/41/09/54/343410954.db2.gz ALNOIJZZESNXAU-UHFFFAOYSA-N 0 0 149.153 0.135 50 30 in-vitro ACEARN Cc1ccc(NC(=O)[C@H](N)C#N)cc1 68748949 343412828 /nfs/dbraw/zinc/41/28/28/343412828.db2.gz PHCKAELBRCGYDR-SECBINFHSA-N 0 0 189.218 0.784 50 30 ACEARN CN(C)C(=O)[C@@H]1CCCN1CCC#N 69420548 343425119 /nfs/dbraw/zinc/42/51/19/343425119.db2.gz GISVKKNQEGFFAF-VIFPVBQESA-N 0 0 195.266 0.453 50 30 ACEARN CN(C)C(=O)[C@H]1CCCN1CCC#N 69420549 343425498 /nfs/dbraw/zinc/42/54/98/343425498.db2.gz GISVKKNQEGFFAF-SECBINFHSA-N 0 0 195.266 0.453 50 30 ACEARN O=C(NO)[C@H]1COc2ccccc21 69910518 343455885 /nfs/dbraw/zinc/45/58/85/343455885.db2.gz INRMSGWUIHCTHO-ZETCQYMHSA-N 0 0 179.175 0.668 50 30 ACEARN O=C(NO)[C@@H]1COc2ccccc21 69910516 343455880 /nfs/dbraw/zinc/45/58/80/343455880.db2.gz INRMSGWUIHCTHO-SSDOTTSWSA-N 0 0 179.175 0.668 50 30 ACEARN CN(C)C(=O)c1ccc(C#N)cn1 71372570 343552179 /nfs/dbraw/zinc/55/21/79/343552179.db2.gz AKSXADYDAQVBMV-UHFFFAOYSA-N 0 0 175.191 0.655 50 30 in-vitro ACEARN CN(C)/C=N/c1nncs1 71405231 343552514 /nfs/dbraw/zinc/55/25/14/343552514.db2.gz PYQFJCKYTMMIEL-ZZXKWVIFSA-N 0 0 156.214 0.760 50 30 ACEARN CN1CCC[C@H](C#N)C1=O 71769540 343557608 /nfs/dbraw/zinc/55/76/08/343557608.db2.gz XBHJJGYOPAAQJL-ZCFIWIBFSA-N 0 0 138.170 0.378 50 30 ACEARN CN1CCC[C@@H](C#N)C1=O 71769542 343557552 /nfs/dbraw/zinc/55/75/52/343557552.db2.gz XBHJJGYOPAAQJL-LURJTMIESA-N 0 0 138.170 0.378 50 30 ACEARN Cc1nnc2ccc(C#N)cn12 71790259 343558530 /nfs/dbraw/zinc/55/85/30/343558530.db2.gz VOCXSTHAYOMUPZ-UHFFFAOYSA-N 0 0 158.164 0.909 50 30 in-vitro ACEARN Cc1nc(C#N)ccc1N 71864158 343559521 /nfs/dbraw/zinc/55/95/21/343559521.db2.gz SLBIKHREAIGBFI-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 in-vitro ACEARN CN(C)/C=C/C(=O)c1ccnn1C 72206341 343562054 /nfs/dbraw/zinc/56/20/54/343562054.db2.gz QLMBZRLKFZWXPB-FNORWQNLSA-N 0 0 179.223 0.678 50 30 ACEARN Cc1ccc(/C(N)=N/O)nc1 72226004 343566619 /nfs/dbraw/zinc/56/66/19/343566619.db2.gz WILOYRUEIYQXRD-UHFFFAOYSA-N 0 0 151.169 0.485 50 30 in-vitro ACEARN Cc1cccc(/C(N)=N/O)n1 72226003 343566647 /nfs/dbraw/zinc/56/66/47/343566647.db2.gz QUPYTYBQMROHSV-UHFFFAOYSA-N 0 0 151.169 0.485 50 30 ACEARN COC[C@H](C)NC(=O)NC[C@@H](C)C#N 75108651 343575190 /nfs/dbraw/zinc/57/51/90/343575190.db2.gz RZLOXBGEJJVSLS-YUMQZZPRSA-N 0 0 199.254 0.480 50 30 ACEARN COC[C@H](C)NC(=O)NC[C@H](C)C#N 75108647 343575368 /nfs/dbraw/zinc/57/53/68/343575368.db2.gz RZLOXBGEJJVSLS-SFYZADRCSA-N 0 0 199.254 0.480 50 30 ACEARN COC[C@@H](C)NC(=O)NC[C@H](C)C#N 75108654 343575563 /nfs/dbraw/zinc/57/55/63/343575563.db2.gz RZLOXBGEJJVSLS-HTQZYQBOSA-N 0 0 199.254 0.480 50 30 ACEARN C[C@]1(C=O)CCCO1 75518768 343577030 /nfs/dbraw/zinc/57/70/30/343577030.db2.gz IFMQZSUJRUBHBK-ZCFIWIBFSA-N 0 0 114.144 0.754 50 30 ACEARN Cc1ccnnc1C#N 75519769 343577046 /nfs/dbraw/zinc/57/70/46/343577046.db2.gz XVOXNSDLOXACCF-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 ACEARN Cc1nc(C#N)cc(N(C)C)n1 75545387 343577273 /nfs/dbraw/zinc/57/72/73/343577273.db2.gz AQQCBJXUNDIKPW-UHFFFAOYSA-N 0 0 162.196 0.723 50 30 ACEARN Cc1nc(N)sc1C#N 77260222 343580598 /nfs/dbraw/zinc/58/05/98/343580598.db2.gz ULWHWCKQINGKAY-UHFFFAOYSA-N 0 0 139.183 0.905 50 30 in-vitro ACEARN C=CCNC(=O)NC(C)C 77904176 343581817 /nfs/dbraw/zinc/58/18/17/343581817.db2.gz QWXLRIVSWRSBAZ-UHFFFAOYSA-N 0 0 142.202 0.880 50 30 ACEARN CCCC[C@H]([NH3+])/C([O-])=N/O 78210767 343582353 /nfs/dbraw/zinc/58/23/53/343582353.db2.gz NCFFBULFDXALJQ-YFKPBYRVSA-N 0 0 146.190 0.850 50 30 in-vitro ACEARN C#CCNC(=O)N(C[C@H](C)O)C(C)C 79062910 343586315 /nfs/dbraw/zinc/58/63/15/343586315.db2.gz GKMRELOUVBWKHK-VIFPVBQESA-N 0 0 198.266 0.420 50 30 ACEARN C#CCNC(=O)N(C[C@@H](C)O)C(C)C 79062899 343586533 /nfs/dbraw/zinc/58/65/33/343586533.db2.gz GKMRELOUVBWKHK-SECBINFHSA-N 0 0 198.266 0.420 50 30 ACEARN C=CCCOCCO 79129098 343587190 /nfs/dbraw/zinc/58/71/90/343587190.db2.gz OMPLKIMQQZQBRB-UHFFFAOYSA-N 0 0 116.160 0.571 50 30 ACEARN O=CCCCN1CCOCC1 79828073 343589704 /nfs/dbraw/zinc/58/97/04/343589704.db2.gz ZZGKOQRMQKGEOX-UHFFFAOYSA-N 0 0 157.213 0.298 50 30 ACEARN Cc1cc(CC#N)[nH]n1 82411659 343603018 /nfs/dbraw/zinc/60/30/18/343603018.db2.gz WTVPXADYVCPMHC-UHFFFAOYSA-N 0 0 121.143 0.784 50 30 in-vitro ACEARN Cc1nn(C)c(-n2cncn2)c1C#N 82584054 343606881 /nfs/dbraw/zinc/60/68/81/343606881.db2.gz YKKAXKGJTRGSFT-UHFFFAOYSA-N 0 0 188.194 0.181 50 30 in-vitro ACEARN N#CCNC(=O)c1cncc(O)c1 82651591 343609072 /nfs/dbraw/zinc/60/90/72/343609072.db2.gz ANIPPFWMKDPTAG-UHFFFAOYSA-N 0 0 177.163 0.041 50 30 ACEARN COc1cccc(/C(N)=N/O)n1 82738334 343612068 /nfs/dbraw/zinc/61/20/68/343612068.db2.gz YJPHOQZFDXMEND-UHFFFAOYSA-N 0 0 167.168 0.185 50 30 ACEARN Cc1cc(C#N)cc(N)n1 82836789 343613658 /nfs/dbraw/zinc/61/36/58/343613658.db2.gz PIRWCSQJTNPBMN-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN Cc1cc(S(N)(=O)=O)ccc1C#N 83137853 343616925 /nfs/dbraw/zinc/61/69/25/343616925.db2.gz BMNMZKJGCKWHCD-UHFFFAOYSA-N 0 0 196.231 0.514 50 30 in-vitro ACEARN Cc1nc(C#N)[nH]c1C 83267301 343617648 /nfs/dbraw/zinc/61/76/48/343617648.db2.gz VEJJTIVGAPRBKJ-UHFFFAOYSA-N 0 0 121.143 0.898 50 30 ACEARN CN1CCCN(C)[C@H](C#N)C1 83255275 343617730 /nfs/dbraw/zinc/61/77/30/343617730.db2.gz YYISHFQLPFEQOM-MRVPVSSYSA-N 0 0 153.229 0.146 50 30 in-vitro ACEARN Cc1[nH]cnc1C#N 83267228 343617749 /nfs/dbraw/zinc/61/77/49/343617749.db2.gz KODWZZOTTOSNLW-UHFFFAOYSA-N 0 0 107.116 0.590 50 30 in-vitro ACEARN C[C@H](O)C(C)(C)C#N 83255123 343617857 /nfs/dbraw/zinc/61/78/57/343617857.db2.gz LNDYIZFLFMYMEO-YFKPBYRVSA-N 0 0 113.160 0.917 50 30 in-vitro ACEARN CCc1nn(C)cc1C#N 83267490 343617862 /nfs/dbraw/zinc/61/78/62/343617862.db2.gz XMUZOPRQQMHJBI-UHFFFAOYSA-N 0 0 135.170 0.854 50 30 in-vitro ACEARN CC1OCC(=O)C1=O 84397744 343635702 /nfs/dbraw/zinc/63/57/02/343635702.db2.gz DLVYTANECMRFGX-UHFFFAOYSA-N 0 0 114.100 0.375 50 30 endogenous,in-man ACEARN CC1O[C@H](C)C(=O)C1=O 84397754 343635716 /nfs/dbraw/zinc/63/57/16/343635716.db2.gz INAXVXBDKKUCGI-GSVOUGTGSA-N 0 0 128.127 0.764 50 30 endogenous,in-man ACEARN COC(=O)CN(CC#N)CC(C)C 84510971 343637471 /nfs/dbraw/zinc/63/74/71/343637471.db2.gz DXNYJJSEYKTGLS-UHFFFAOYSA-N 0 0 184.239 0.641 50 30 ACEARN CCO[C@H](C#N)[C@H]1CCOC1 85090599 343639408 /nfs/dbraw/zinc/63/94/08/343639408.db2.gz SUWKMRZQXXQNEK-JGVFFNPUSA-N 0 0 155.197 0.952 50 30 ACEARN CCO[C@H](C#N)[C@@H]1CCOC1 85090597 343639507 /nfs/dbraw/zinc/63/95/07/343639507.db2.gz SUWKMRZQXXQNEK-HTQZYQBOSA-N 0 0 155.197 0.952 50 30 ACEARN CCO[C@@H](C#N)[C@H]1CCOC1 85090598 343639614 /nfs/dbraw/zinc/63/96/14/343639614.db2.gz SUWKMRZQXXQNEK-YUMQZZPRSA-N 0 0 155.197 0.952 50 30 ACEARN C=C1C(=O)CC(C)C(=O)C1=O 85843631 343647628 /nfs/dbraw/zinc/64/76/28/343647628.db2.gz UMYJQPRVRNMXKM-UHFFFAOYSA-N 0 0 152.149 0.917 50 30 ACEARN C=CC[C@@]1(O)CCOC1 86712657 343653920 /nfs/dbraw/zinc/65/39/20/343653920.db2.gz GLLGVEJFPXHOOS-SSDOTTSWSA-N 0 0 128.171 0.714 50 30 ACEARN N#Cc1nccn1C[C@@H]1CCOC1 87343021 343659982 /nfs/dbraw/zinc/65/99/82/343659982.db2.gz DYOGEKRJWLJLDG-QMMMGPOBSA-N 0 0 177.207 0.791 50 30 ACEARN N#Cc1nccn1C[C@H]1CCOC1 87343022 343660011 /nfs/dbraw/zinc/66/00/11/343660011.db2.gz DYOGEKRJWLJLDG-MRVPVSSYSA-N 0 0 177.207 0.791 50 30 ACEARN N#Cc1ncn(Cc2nccs2)n1 87396956 343660806 /nfs/dbraw/zinc/66/08/06/343660806.db2.gz XXNVQTDAOBEVQB-UHFFFAOYSA-N 0 0 191.219 0.655 50 30 ACEARN CNC(=S)/N=C/N(C)C 100272888 343714468 /nfs/dbraw/zinc/71/44/68/343714468.db2.gz DXYKSGDJIQPHSA-QPJJXVBHSA-N 0 0 145.231 0.081 50 30 ACEARN CC1(C)OC[C@H]2O[C@@H]2CO1 89221231 343673915 /nfs/dbraw/zinc/67/39/15/343673915.db2.gz GEKNCWQQNMEIMS-PHDIDXHHSA-N 0 0 144.170 0.537 50 30 ACEARN C#CCNC(=O)N1CC=C(C)CC1 89919757 343674509 /nfs/dbraw/zinc/67/45/09/343674509.db2.gz JELDGEXTXPVJKM-UHFFFAOYSA-N 0 0 178.235 0.981 50 30 ACEARN CC(C)c1nnc(CC#N)[nH]1 90225613 343675108 /nfs/dbraw/zinc/67/51/08/343675108.db2.gz NBPXZCJXBQYQCO-UHFFFAOYSA-N 0 0 150.185 0.994 50 30 in-vitro ACEARN CC1(C)OC[C@@H]2O[C@H]2CO1 91307025 343677462 /nfs/dbraw/zinc/67/74/62/343677462.db2.gz GEKNCWQQNMEIMS-WDSKDSINSA-N 0 0 144.170 0.537 50 30 ACEARN Cc1[nH]c(=S)nc(N)c1C#N 91695965 343677969 /nfs/dbraw/zinc/67/79/69/343677969.db2.gz XHEDRVBBYBMMNI-UHFFFAOYSA-N 0 0 166.209 0.901 50 30 ACEARN Cc1nc(N)cnc1C#N 91692969 343677982 /nfs/dbraw/zinc/67/79/82/343677982.db2.gz RXTXJTJYHYQZKP-UHFFFAOYSA-N 0 0 134.142 0.239 50 30 in-vitro ACEARN Cc1cnnc(C#N)c1 91366447 343678073 /nfs/dbraw/zinc/67/80/73/343678073.db2.gz HSIMDIPRYJNWOG-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 in-vitro ACEARN Cc1nc(C#N)cnc1N 91692971 343678115 /nfs/dbraw/zinc/67/81/15/343678115.db2.gz KGXZYHAPJPNZSU-UHFFFAOYSA-N 0 0 134.142 0.239 50 30 in-vitro ACEARN Cc1nn(C)cc1C(=O)CC#N 95098480 343682468 /nfs/dbraw/zinc/68/24/68/343682468.db2.gz GMTLYBFXAHGMAZ-UHFFFAOYSA-N 0 0 163.180 0.825 50 30 ACEARN CC/C(N)=N/O 95348767 343683222 /nfs/dbraw/zinc/68/32/22/343683222.db2.gz RLZPCFQNZGINRP-UHFFFAOYSA-N 0 0 88.110 0.143 50 30 in-vitro ACEARN CC[C@H](CO)Nc1ccc(C#N)nn1 95443255 343683850 /nfs/dbraw/zinc/68/38/50/343683850.db2.gz QEOIJIIVJABTMU-SSDOTTSWSA-N 0 0 192.222 0.531 50 30 ACEARN Cc1cc(/C(N)=N/O)ccc1[N+](=O)[O-] 95628291 343684513 /nfs/dbraw/zinc/68/45/13/343684513.db2.gz SJYZAEXSZLJKBI-UHFFFAOYSA-N 0 0 195.178 0.998 50 30 ACEARN Cc1nc(N)c(C#N)c(Cl)n1 95642499 343685551 /nfs/dbraw/zinc/68/55/51/343685551.db2.gz RCKHTMVNHANHKZ-UHFFFAOYSA-N 0 0 168.587 0.892 50 30 in-vitro ACEARN Cc1nc(N)nc(Cl)c1C#N 95704747 343685559 /nfs/dbraw/zinc/68/55/59/343685559.db2.gz BUGYLQNXUJUMKZ-UHFFFAOYSA-N 0 0 168.587 0.892 50 30 in-vitro ACEARN C[C@]12CCCN1C[C@H](C#N)OC2 95829655 343688232 /nfs/dbraw/zinc/68/82/32/343688232.db2.gz HPISPUBATLQYPK-DTWKUNHWSA-N 0 0 166.224 0.763 50 30 in-vitro ACEARN C[C@@]12CCCN1C[C@H](C#N)OC2 95829654 343688282 /nfs/dbraw/zinc/68/82/82/343688282.db2.gz HPISPUBATLQYPK-IUCAKERBSA-N 0 0 166.224 0.763 50 30 in-vitro ACEARN Cc1nnc(CC#N)n1C 95942536 343692328 /nfs/dbraw/zinc/69/23/28/343692328.db2.gz HQLBTJHQZRFFPP-UHFFFAOYSA-N 0 0 136.158 0.190 50 30 in-vitro ACEARN CN1CCNC1N=Nc1ccccc1 96027902 343692815 /nfs/dbraw/zinc/69/28/15/343692815.db2.gz RMGBMDMNLLVPFR-UHFFFAOYSA-N 0 0 190.250 0.905 50 30 ACEARN Cc1cc(/C(N)=N/O)no1 96300333 343695693 /nfs/dbraw/zinc/69/56/93/343695693.db2.gz OTWRKYFOQTWFFH-UHFFFAOYSA-N 0 0 141.130 0.078 50 30 ACEARN CC1=CC(=O)[C@H](C)O1 100009149 343708261 /nfs/dbraw/zinc/70/82/61/343708261.db2.gz ASOSVCXGWPDUGN-YFKPBYRVSA-N 0 0 112.128 0.878 50 30 endogenous,in-man ACEARN CC1=NOC(=O)[C@@H]1C 100009463 343708270 /nfs/dbraw/zinc/70/82/70/343708270.db2.gz UYYXCVRLRKSYAA-GSVOUGTGSA-N 0 0 113.116 0.555 50 30 ACEARN CN(C)/C=N/C(=S)/N=C/N(C)C 100008674 343708354 /nfs/dbraw/zinc/70/83/54/343708354.db2.gz XZJKOXKEGOLKDB-XVYDYJIPSA-N 0 0 186.284 0.451 50 30 in-vitro ACEARN CC1=NOC(=O)[C@H]1C 100009465 343708494 /nfs/dbraw/zinc/70/84/94/343708494.db2.gz UYYXCVRLRKSYAA-VKHMYHEASA-N 0 0 113.116 0.555 50 30 ACEARN CCCC(=O)ON1C(=O)CCC1=O 100032567 343709305 /nfs/dbraw/zinc/70/93/05/343709305.db2.gz DYMYLBQTHCJHOQ-UHFFFAOYSA-N 0 0 185.179 0.394 50 30 ACEARN Cc1cc(O)cc(=O)o1 100085294 343710840 /nfs/dbraw/zinc/71/08/40/343710840.db2.gz GYHBVAHWGBJKHA-UHFFFAOYSA-N 0 0 126.111 0.406 50 30 ACEARN Cc1nn(C)cc1/C=N/O 100130824 343711596 /nfs/dbraw/zinc/71/15/96/343711596.db2.gz CPZUWXGVBWUBHZ-XVNBXDOJSA-N 0 0 139.158 0.537 50 30 in-vitro ACEARN CC/C=N\O 100162432 343712149 /nfs/dbraw/zinc/71/21/49/343712149.db2.gz IFDZZSXEPSSHNC-ARJAWSKDSA-N 0 0 73.095 0.856 50 30 in-vitro ACEARN CN1C(=O)C(=NN)c2ccccc21 100260132 343714135 /nfs/dbraw/zinc/71/41/35/343714135.db2.gz WEJSLWMWNXETNI-FLIBITNWSA-N 0 0 175.191 0.326 50 30 in-vitro ACEARN NC1=CC(=O)C(=O)c2ccccc21 100314659 343715425 /nfs/dbraw/zinc/71/54/25/343715425.db2.gz IGONFFFOEMASIA-UHFFFAOYSA-N 0 0 173.171 0.752 50 30 ACEARN CC1(C)CC(=O)C(=CN)C(=O)C1 100361513 343715915 /nfs/dbraw/zinc/71/59/15/343715915.db2.gz JFHVFURHVOBZQM-UHFFFAOYSA-N 0 0 167.208 0.787 50 30 ACEARN CN1CCCN(C)[C@@H](C#N)C1 101724328 343724958 /nfs/dbraw/zinc/72/49/58/343724958.db2.gz YYISHFQLPFEQOM-QMMMGPOBSA-N 0 0 153.229 0.146 50 30 in-vitro ACEARN CC1=NOC(=O)C1 100423458 343716679 /nfs/dbraw/zinc/71/66/79/343716679.db2.gz PYUQCOIVVOLGJK-UHFFFAOYSA-N 0 0 99.089 0.309 50 30 ACEARN Cc1[nH+]c2c(n1O)CCC/C2=N\[O-] 100529076 343718424 /nfs/dbraw/zinc/71/84/24/343718424.db2.gz MBRAXOWMEHLJIO-UXBLZVDNSA-N 0 0 181.195 0.943 50 30 ACEARN CC(O)=CC=O 100631854 343719174 /nfs/dbraw/zinc/71/91/74/343719174.db2.gz ZTHWSXBXEILDKD-NSCUHMNNSA-N 0 0 86.090 0.647 50 30 ACEARN CNC(=CC(=O)c1cccnc1)NC 100649065 343719510 /nfs/dbraw/zinc/71/95/10/343719510.db2.gz BPIHYSGCPWRBDQ-UHFFFAOYSA-N 0 0 191.234 0.545 50 30 in-vitro ACEARN CS/C(=N\C#N)N1CCN(C)CC1 100920166 343721063 /nfs/dbraw/zinc/72/10/63/343721063.db2.gz YYRSZZUJHYKOGH-NTMALXAHSA-N 0 0 198.295 0.434 50 30 ACEARN CC1(C)CC[C@H](O)[C@H]2O[C@H]21 101008642 343721785 /nfs/dbraw/zinc/72/17/85/343721785.db2.gz WOBAWRKJLJNWCM-RRKCRQDMSA-N 0 0 142.198 0.935 50 30 ACEARN C[C@]12CCCN1C[C@@H](C#N)OC2 102136422 343725623 /nfs/dbraw/zinc/72/56/23/343725623.db2.gz HPISPUBATLQYPK-RKDXNWHRSA-N 0 0 166.224 0.763 50 30 in-vitro ACEARN C[C@@]12CCCN1C[C@@H](C#N)OC2 102136427 343725657 /nfs/dbraw/zinc/72/56/57/343725657.db2.gz HPISPUBATLQYPK-BDAKNGLRSA-N 0 0 166.224 0.763 50 30 in-vitro ACEARN Cc1n[nH]cc1/C=N/O 102813038 343726230 /nfs/dbraw/zinc/72/62/30/343726230.db2.gz LLKFFBMJLCYMPR-XVNBXDOJSA-N 0 0 125.131 0.526 50 30 ACEARN CN(C)/C=N/c1ncn(C)n1 103614958 343727490 /nfs/dbraw/zinc/72/74/90/343727490.db2.gz BAEBHPIDPYCDKH-QPJJXVBHSA-N 0 0 153.189 0.037 50 30 ACEARN CN(C)C=[NH+]c1ncn[n-]1 103696082 343727655 /nfs/dbraw/zinc/72/76/55/343727655.db2.gz DAEHJCJJONIPCX-QPJJXVBHSA-N 0 0 139.162 0.026 50 30 ACEARN CC1(C)C[C@@]1(N)C#N 104557011 343732390 /nfs/dbraw/zinc/73/23/90/343732390.db2.gz LZECJKUQMLXNBD-ZCFIWIBFSA-N 0 0 110.160 0.637 50 30 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177.207 0.748 50 30 ACEARN C[C@@H](O)CNc1ccc(C#N)nc1 131881072 343890416 /nfs/dbraw/zinc/89/04/16/343890416.db2.gz CRABFYRLNQUVFK-SSDOTTSWSA-N 0 0 177.207 0.746 50 30 ACEARN N#Cc1ccc(NCCO)cn1 133398071 343917888 /nfs/dbraw/zinc/91/78/88/343917888.db2.gz FYEOXLWTSLKHFZ-UHFFFAOYSA-N 0 0 163.180 0.357 50 30 ACEARN C[C@@H](CO)Nc1ccc(C#N)nc1 134070870 343932717 /nfs/dbraw/zinc/93/27/17/343932717.db2.gz DLTGOXCZDKUILM-ZETCQYMHSA-N 0 0 177.207 0.746 50 30 ACEARN C[C@H](CO)Nc1ccc(C#N)nc1 134071080 343932986 /nfs/dbraw/zinc/93/29/86/343932986.db2.gz DLTGOXCZDKUILM-SSDOTTSWSA-N 0 0 177.207 0.746 50 30 ACEARN C[S@](=O)C(C)(C)C#N 136286877 343979111 /nfs/dbraw/zinc/97/91/11/343979111.db2.gz YZZXHIULTSZKHA-MRVPVSSYSA-N 0 0 131.200 0.667 50 30 ACEARN COC(=O)C(O)=CC(C)=O 136346112 343979593 /nfs/dbraw/zinc/97/95/93/343979593.db2.gz MDDGCJKFWXCCGN-HWKANZROSA-N 0 0 144.126 0.190 50 30 ACEARN CON=C1CCOCC1 137052808 343983866 /nfs/dbraw/zinc/98/38/66/343983866.db2.gz CFBDDNAROAGTOQ-UHFFFAOYSA-N 0 0 129.159 0.799 50 30 ACEARN CCCNC(C)=C1C(=O)O[C@@H](C)C1=O 138155602 343988344 /nfs/dbraw/zinc/98/83/44/343988344.db2.gz PJQMRFLCFJNAGW-VQKCLUMFSA-N 0 0 197.234 0.774 50 30 ACEARN CCCNC(C)=C1C(=O)O[C@H](C)C1=O 138155719 343988610 /nfs/dbraw/zinc/98/86/10/343988610.db2.gz PJQMRFLCFJNAGW-QHRPWQPMSA-N 0 0 197.234 0.774 50 30 ACEARN N#C[C@H]1CC(F)(F)CN1 138168803 343988679 /nfs/dbraw/zinc/98/86/79/343988679.db2.gz WUYQBXHBLXPWNV-SCSAIBSYSA-N 0 0 132.113 0.507 50 30 ACEARN C=C(C)S(C)(=O)=O 139388765 343994137 /nfs/dbraw/zinc/99/41/37/343994137.db2.gz AFTNWZALCIUXPO-UHFFFAOYSA-N 0 0 120.173 0.565 50 30 ACEARN C#Cc1cccc2c1C(=O)NC2=O 140087270 343997956 /nfs/dbraw/zinc/99/79/56/343997956.db2.gz SFOPWTGIYVGTRL-UHFFFAOYSA-N 0 0 171.155 0.552 50 30 ACEARN N#CC(C#N)c1ccncn1 140477137 344000543 /nfs/dbraw/zinc/00/05/43/344000543.db2.gz WSDCSRKFWHGYNQ-UHFFFAOYSA-N 0 0 144.137 0.607 50 30 in-vitro ACEARN CS(=O)(=O)c1cccnc1C#N 141942015 344009424 /nfs/dbraw/zinc/00/94/24/344009424.db2.gz 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306163802 345054697 /nfs/dbraw/zinc/05/46/97/345054697.db2.gz GSQPJSNVVLQYME-UHFFFAOYSA-N 0 0 190.128 0.899 50 30 ACEARN N#Cc1cc2cc[nH]c2[n+]([O-])c1 306447197 345306987 /nfs/dbraw/zinc/30/69/87/345306987.db2.gz DINSDBBFGIAZFB-UHFFFAOYSA-N 0 0 159.148 0.673 50 30 ACEARN Cc1c(C#N)ccnc1N 306639817 345508250 /nfs/dbraw/zinc/50/82/50/345508250.db2.gz ILIYIHONEKQBTP-UHFFFAOYSA-N 0 0 133.154 0.844 50 30 ACEARN O=C(NO)c1ccnc(Cl)c1 306752819 345592249 /nfs/dbraw/zinc/59/22/49/345592249.db2.gz IZCGKBKIHJWTFX-UHFFFAOYSA-N 0 0 172.571 0.854 50 30 ACEARN COC[C@@]1(C)O[C@H]1C#N 307050815 345779403 /nfs/dbraw/zinc/77/94/03/345779403.db2.gz IDSPLYXNMRACTE-NTSWFWBYSA-N 0 0 127.143 0.314 50 30 ACEARN COC[C@@]1(C)O[C@@H]1C#N 307050820 345779432 /nfs/dbraw/zinc/77/94/32/345779432.db2.gz IDSPLYXNMRACTE-PHDIDXHHSA-N 0 0 127.143 0.314 50 30 ACEARN COC[C@]1(C)O[C@H]1C#N 307050830 345779480 /nfs/dbraw/zinc/77/94/80/345779480.db2.gz IDSPLYXNMRACTE-WDSKDSINSA-N 0 0 127.143 0.314 50 30 ACEARN COC[C@]1(C)O[C@@H]1C#N 307050824 345779459 /nfs/dbraw/zinc/77/94/59/345779459.db2.gz IDSPLYXNMRACTE-RITPCOANSA-N 0 0 127.143 0.314 50 30 ACEARN CN[C@H](C#N)C1(SC)CC1 307393127 346013409 /nfs/dbraw/zinc/01/34/09/346013409.db2.gz AKGVGWGTJKKSNV-ZCFIWIBFSA-N 0 0 156.254 0.994 50 30 ACEARN CN[C@@H](C#N)C1(SC)CC1 307393125 346013549 /nfs/dbraw/zinc/01/35/49/346013549.db2.gz AKGVGWGTJKKSNV-LURJTMIESA-N 0 0 156.254 0.994 50 30 ACEARN COc1ccc(N)nc1C#N 307497204 346075585 /nfs/dbraw/zinc/07/55/85/346075585.db2.gz GIZQEGXBZVWTJJ-UHFFFAOYSA-N 0 0 149.153 0.544 50 30 ACEARN CC(=O)Nc1ccncc1C#N 307531999 346095182 /nfs/dbraw/zinc/09/51/82/346095182.db2.gz YIFROHBMHNQCAN-UHFFFAOYSA-N 0 0 161.164 0.912 50 30 ACEARN C#CCNC(=O)N1CCC=C(F)C1 307727145 346205573 /nfs/dbraw/zinc/20/55/73/346205573.db2.gz FHBPVETUIOAJJV-UHFFFAOYSA-N 0 0 182.198 0.888 50 30 ACEARN C#CC(C)(C)[C@H](N)C(=O)OCC 409438934 346702889 /nfs/dbraw/zinc/70/28/89/346702889.db2.gz PMZXQXWIJWSZNP-SSDOTTSWSA-N 0 0 169.224 0.536 50 30 ACEARN C#CC(C)(C)[C@@H](N)C(=O)OCC 409438947 346702938 /nfs/dbraw/zinc/70/29/38/346702938.db2.gz PMZXQXWIJWSZNP-ZETCQYMHSA-N 0 0 169.224 0.536 50 30 ACEARN C#CC1(NC(=O)OC(C)(C)C)COC1 575598459 346716037 /nfs/dbraw/zinc/71/60/37/346716037.db2.gz CGTDXHSWFMCFEL-UHFFFAOYSA-N 0 0 197.234 0.913 50 30 ACEARN CC1(C)C(=N)NOC1=O 584880095 346747101 /nfs/dbraw/zinc/74/71/01/346747101.db2.gz PKKRNKREJVAJOG-UHFFFAOYSA-N 0 0 128.131 0.051 50 30 in-vitro ACEARN CN(C)c1oc(CO)nc1C#N 585139447 346752842 /nfs/dbraw/zinc/75/28/42/346752842.db2.gz ZHYYFZUZKRMNTF-UHFFFAOYSA-N 0 0 167.168 0.105 50 30 ACEARN CC#CCSCC(N)=O 591136947 346809052 /nfs/dbraw/zinc/80/90/52/346809052.db2.gz JJWXGRLOSPNMCO-UHFFFAOYSA-N 0 0 143.211 0.228 50 30 ACEARN CC(C)(O)C#C[C@H](O)c1cccnc1 58342 351269084 /nfs/dbraw/zinc/26/90/84/351269084.db2.gz OXFJFKPRALEILQ-JTQLQIEISA-N 0 0 191.230 0.889 50 30 ACEARN CC(C)(O)C#C[C@@H](O)c1cccnc1 58343 351269161 /nfs/dbraw/zinc/26/91/61/351269161.db2.gz OXFJFKPRALEILQ-SNVBAGLBSA-N 0 0 191.230 0.889 50 30 ACEARN Oc1ccc(/C=N/n2cnnc2)cc1 61052 351269282 /nfs/dbraw/zinc/26/92/82/351269282.db2.gz NOVRDRZKUXJKNR-LFYBBSHMSA-N 0 0 188.190 0.866 50 30 ACEARN C[C@@H]1CN(C(=O)CC#N)C[C@@H](C)O1 90914 351269610 /nfs/dbraw/zinc/26/96/10/351269610.db2.gz MVTWXVWAQWYWIM-HTQZYQBOSA-N 0 0 182.223 0.536 50 30 in-vitro ACEARN Oc1ccccc1/C=N/n1cnnc1 61292 351269637 /nfs/dbraw/zinc/26/96/37/351269637.db2.gz GKPHOGZVUNCBKS-LFYBBSHMSA-N 0 0 188.190 0.866 50 30 ACEARN CC(C)(S)[C@H]([NH3+])C(=O)[O-] 114124 351270437 /nfs/dbraw/zinc/27/04/37/351270437.db2.gz VVNCNSJFMMFHPL-GSVOUGTGSA-N 0 0 149.215 0.107 50 30 fda,metabolite ACEARN CC(C)(S)[C@@H]([NH3+])C(=O)[O-] 114127 351270719 /nfs/dbraw/zinc/27/07/19/351270719.db2.gz VVNCNSJFMMFHPL-VKHMYHEASA-N 0 0 149.215 0.107 50 30 fda,metabolite ACEARN CC(C)(O)C#CC(C)(C)O 109506 351270913 /nfs/dbraw/zinc/27/09/13/351270913.db2.gz IHJUECRFYCQBMW-UHFFFAOYSA-N 0 0 142.198 0.532 50 30 in-vitro ACEARN N#Cc1nc(Br)[n-]c1C#N 161343 351272419 /nfs/dbraw/zinc/27/24/19/351272419.db2.gz WMPWSWMSTJAAPF-UHFFFAOYSA-N 0 0 196.995 0.916 50 30 in-vitro ACEARN Oc1cccc(/C=N/n2cnnc2)c1 229060 351274480 /nfs/dbraw/zinc/27/44/80/351274480.db2.gz VQKBHLPSAZGWEG-LFYBBSHMSA-N 0 0 188.190 0.866 50 30 ACEARN N/N=C/c1cccnc1 436681 351280363 /nfs/dbraw/zinc/28/03/63/351280363.db2.gz GYQXSCHKZRKFQU-WEVVVXLNSA-N 0 0 121.143 0.374 50 30 ACEARN OC[C@@H](S)CS 901555 351283344 /nfs/dbraw/zinc/28/33/44/351283344.db2.gz WQABCVAJNWAXTE-GSVOUGTGSA-N 0 0 124.230 0.207 50 30 fda,metabolite ACEARN OC[C@H](S)CS 901552 351283457 /nfs/dbraw/zinc/28/34/57/351283457.db2.gz WQABCVAJNWAXTE-VKHMYHEASA-N 0 0 124.230 0.207 50 30 fda,metabolite ACEARN NC(=S)N/N=C/c1ccncc1 1587565 351288937 /nfs/dbraw/zinc/28/89/37/351288937.db2.gz QTSJJDIDTYFLFC-BJMVGYQFSA-N 0 0 180.236 0.249 50 30 ACEARN CC(C)(O)C#CC#CC(C)(C)O 1596797 351289335 /nfs/dbraw/zinc/28/93/35/351289335.db2.gz CKVWIEREOYIKNC-UHFFFAOYSA-N 0 0 166.220 0.535 50 30 in-vitro ACEARN C[C@@H]1OS(=O)O[C@H]1C 1687465 351293984 /nfs/dbraw/zinc/29/39/84/351293984.db2.gz SAPINXZHMGNTEC-IMJSIDKUSA-N 0 0 136.172 0.389 50 30 ACEARN CCOS(=O)(=O)OCC 1686883 351294122 /nfs/dbraw/zinc/29/41/22/351294122.db2.gz DENRZWYUOJLTMF-UHFFFAOYSA-N 0 0 154.187 0.304 50 30 in-vitro ACEARN OCC#C[C@H](O)c1ccccc1 1726269 351297657 /nfs/dbraw/zinc/29/76/57/351297657.db2.gz NBHKOXMOIRGJAI-JTQLQIEISA-N 0 0 162.188 0.716 50 30 ACEARN CCOS(=O)(=O)CC 1995111 351300330 /nfs/dbraw/zinc/30/03/30/351300330.db2.gz PPCXFTKZPBHXIW-UHFFFAOYSA-N 0 0 138.188 0.373 50 30 in-vitro ACEARN C[C@@H]1O[C@H]1C 2013000 351301262 /nfs/dbraw/zinc/30/12/62/351301262.db2.gz PQXKWPLDPFFDJP-IMJSIDKUSA-N 0 0 72.107 0.794 50 30 in-vitro ACEARN C[C@@H]1O[C@@H]1C 2012998 351301322 /nfs/dbraw/zinc/30/13/22/351301322.db2.gz PQXKWPLDPFFDJP-ZXZARUISSA-N 0 0 72.107 0.794 50 30 ACEARN O=C[C@@H]1CCCO1 2036843 351301888 /nfs/dbraw/zinc/30/18/88/351301888.db2.gz BBNYLDSWVXSNOQ-YFKPBYRVSA-N 0 0 100.117 0.364 50 30 in-vitro ACEARN OCC#C[C@@H](O)c1ccccc1 2347098 351305216 /nfs/dbraw/zinc/30/52/16/351305216.db2.gz NBHKOXMOIRGJAI-SNVBAGLBSA-N 0 0 162.188 0.716 50 30 ACEARN CO/N=C(\Cl)c1nonc1N 2272193 351305087 /nfs/dbraw/zinc/30/50/87/351305087.db2.gz CDGXWCQVBIJQJM-BAQGIRSFSA-N 0 0 176.563 0.199 50 30 ACEARN OCCOCC#CC[NH+]1CCCCC1 2311172 351305290 /nfs/dbraw/zinc/30/52/90/351305290.db2.gz OJWJGBLTRWIARL-UHFFFAOYSA-N 0 0 197.278 0.485 50 30 ACEARN OCC#CC[NH+]1CCCCC1 2255721 351305350 /nfs/dbraw/zinc/30/53/50/351305350.db2.gz PBGNSNOQVSMRAU-UHFFFAOYSA-N 0 0 153.225 0.468 50 30 ACEARN OCC#CC1(O)CCCCC1 2172041 351305507 /nfs/dbraw/zinc/30/55/07/351305507.db2.gz IACPYUXMRKYCDO-UHFFFAOYSA-N 0 0 154.209 0.677 50 30 ACEARN CC(C)[C@@H](O)CC#N 2380508 351306455 /nfs/dbraw/zinc/30/64/55/351306455.db2.gz GFNKFZXGNLHVMK-LURJTMIESA-N 0 0 113.160 0.917 50 30 in-vitro ACEARN CC(C)CNC(=O)NC(=O)CC#N 2389552 351307289 /nfs/dbraw/zinc/30/72/89/351307289.db2.gz TVGNFMQFABXFKA-UHFFFAOYSA-N 0 0 183.211 0.382 50 30 in-vitro ACEARN O=C[C@@H]1CCCOC1 2511474 351308313 /nfs/dbraw/zinc/30/83/13/351308313.db2.gz KYHPVAHPKYNKOR-LURJTMIESA-N 0 0 114.144 0.612 50 30 in-vitro ACEARN CC(C)C[C@H]([NH3+])/C([O-])=N/O 2522572 351308456 /nfs/dbraw/zinc/30/84/56/351308456.db2.gz UJJHPFLWSVFLBE-YFKPBYRVSA-N 0 0 146.190 0.706 50 30 in-vivo ACEARN O=C[C@H](CO)OCc1ccccc1 2526195 351309074 /nfs/dbraw/zinc/30/90/74/351309074.db2.gz JDNBRBUDLGGLQH-SNVBAGLBSA-N 0 0 180.203 0.763 50 30 ACEARN CC(C)C/C(N)=N\O 2547301 351310009 /nfs/dbraw/zinc/31/00/09/351310009.db2.gz INTHNGLOSGQQNK-UHFFFAOYSA-N 0 0 116.164 0.779 50 30 in-vitro ACEARN O=C[C@@H]1CCOC1 2577059 351312996 /nfs/dbraw/zinc/31/29/96/351312996.db2.gz GSUBXIVOZXWGKF-YFKPBYRVSA-N 0 0 100.117 0.222 50 30 ACEARN CN1CCCNC1=NC(=O)C(C)(C)C 3075400 351315718 /nfs/dbraw/zinc/31/57/18/351315718.db2.gz LFZZXBLXTOBJOF-UHFFFAOYSA-N 0 0 197.282 0.840 50 30 ACEARN CC[C@@](C)(C#N)[N+](=O)[O-] 3075415 351316000 /nfs/dbraw/zinc/31/60/00/351316000.db2.gz NSGHSLTXCFWAIT-YFKPBYRVSA-N 0 0 128.131 0.955 50 30 ACEARN CC[C@](C)(C#N)[N+](=O)[O-] 3075416 351316023 /nfs/dbraw/zinc/31/60/23/351316023.db2.gz NSGHSLTXCFWAIT-RXMQYKEDSA-N 0 0 128.131 0.955 50 30 ACEARN OCCC#CI 3164239 351317111 /nfs/dbraw/zinc/31/71/11/351317111.db2.gz QASIQGKCAMPXHV-UHFFFAOYSA-N 0 0 195.987 0.765 50 30 ACEARN O=S1(=O)CC[C@H](S)C1 3865984 351321876 /nfs/dbraw/zinc/32/18/76/351321876.db2.gz SCZFACZLMPADJR-BYPYZUCNSA-N 0 0 152.240 0.103 50 30 in-vitro ACEARN ON=C1C=CC(=NO)C=C1 3875735 351322823 /nfs/dbraw/zinc/32/28/23/351322823.db2.gz LNHURPJLTHSVMU-UHFFFAOYSA-N 0 0 138.126 0.773 50 30 in-vitro ACEARN C1COC([C@@H]2CC[C@@H]3O[C@@H]3C2)O1 3982502 351323663 /nfs/dbraw/zinc/32/36/63/351323663.db2.gz SOTITVLSZNPNPS-GJMOJQLCSA-N 0 0 170.208 0.927 50 30 ACEARN C[C@@H]1CCO[S@@](=O)O1 4212241 351325845 /nfs/dbraw/zinc/32/58/45/351325845.db2.gz WGMZCGUVEQNCCE-VHWMUFPASA-N 0 0 136.172 0.391 50 30 ACEARN C#C[C@@]1(O)CCOC(C)(C)C1 4342963 351327648 /nfs/dbraw/zinc/32/76/48/351327648.db2.gz JMLCAYYFEJNCTR-SECBINFHSA-N 0 0 154.209 0.940 50 30 ACEARN OCCCCS 4501370 351328925 /nfs/dbraw/zinc/32/89/25/351328925.db2.gz NEJMTSWXTZREOC-UHFFFAOYSA-N 0 0 106.190 0.689 50 30 ACEARN O=C[C@@H]1CCC=CO1 4529095 351329877 /nfs/dbraw/zinc/32/98/77/351329877.db2.gz NPWYTMFWRRIFLK-LURJTMIESA-N 0 0 112.128 0.878 50 30 ACEARN C[C@@H]1C[C@H](C#N)NC(=S)N1 4555296 351330190 /nfs/dbraw/zinc/33/01/90/351330190.db2.gz XIEUHAYDBSUFFT-RFZPGFLSSA-N 0 0 155.226 0.135 50 30 ACEARN O=C[C@H]1CCC=CO1 4529089 351330202 /nfs/dbraw/zinc/33/02/02/351330202.db2.gz NPWYTMFWRRIFLK-ZCFIWIBFSA-N 0 0 112.128 0.878 50 30 ACEARN C[C@@H]1C[C@@H](C#N)NC(=S)N1 4555298 351330277 /nfs/dbraw/zinc/33/02/77/351330277.db2.gz XIEUHAYDBSUFFT-UHNVWZDZSA-N 0 0 155.226 0.135 50 30 ACEARN C[C@@H]1CO1 4658608 351330613 /nfs/dbraw/zinc/33/06/13/351330613.db2.gz GOOHAUXETOMSMM-GSVOUGTGSA-N 0 0 58.080 0.405 50 30 endogenous,investigational ACEARN C[C@@H]1CCO[S@](=O)O1 4578225 351330626 /nfs/dbraw/zinc/33/06/26/351330626.db2.gz WGMZCGUVEQNCCE-SPGJFGJESA-N 0 0 136.172 0.391 50 30 ACEARN C[C@@H]1CO[S@@](=O)O1 4803076 351334216 /nfs/dbraw/zinc/33/42/16/351334216.db2.gz SJHAYVFVKRXMKG-NFNCENRGSA-N 0 0 122.145 0.000 50 30 in-vitro ACEARN O=C[C@H]1CCOC1 4979101 351336496 /nfs/dbraw/zinc/33/64/96/351336496.db2.gz GSUBXIVOZXWGKF-RXMQYKEDSA-N 0 0 100.117 0.222 50 30 ACEARN N#CC(F)F 5112484 351337733 /nfs/dbraw/zinc/33/77/33/351337733.db2.gz DQFXLCKTFSDWHB-UHFFFAOYSA-N 0 0 77.033 0.775 50 30 in-vitro ACEARN N#Cc1sc(=O)sc1C#N 5112505 351337897 /nfs/dbraw/zinc/33/78/97/351337897.db2.gz BPDMXHRQYNWQSI-UHFFFAOYSA-N 0 0 168.202 0.913 50 30 in-vitro ACEARN CC(C)=NN(C)C 5159193 351339537 /nfs/dbraw/zinc/33/95/37/351339537.db2.gz IDSMDKUVIBSETN-UHFFFAOYSA-N 0 0 100.165 0.944 50 30 in-vitro ACEARN CC(C)=NN 5196019 351340386 /nfs/dbraw/zinc/34/03/86/351340386.db2.gz JIQXKYSNGXUDJU-UHFFFAOYSA-N 0 0 72.111 0.341 50 30 ACEARN O=C[C@H]1CCCO1 5191270 351340606 /nfs/dbraw/zinc/34/06/06/351340606.db2.gz BBNYLDSWVXSNOQ-RXMQYKEDSA-N 0 0 100.117 0.364 50 30 in-vitro ACEARN C[n+]1cccc([O-])c1C#N 5377984 351342347 /nfs/dbraw/zinc/34/23/47/351342347.db2.gz WHDUTIGRDJLSAV-UHFFFAOYSA-O 0 0 135.146 0.088 50 30 ACEARN CC(C)=NO 5442063 351344734 /nfs/dbraw/zinc/34/47/34/351344734.db2.gz PXAJQJMDEXJWFB-UHFFFAOYSA-N 0 0 73.095 0.856 50 30 in-vitro ACEARN CC(C)=NN[C@H]1CCS(=O)(=O)C1 5613193 351346075 /nfs/dbraw/zinc/34/60/75/351346075.db2.gz JZIZKHHPCAKBJT-ZETCQYMHSA-N 0 0 190.268 0.159 50 30 ACEARN OCCC#CC[NH+]1CCCCC1 5630999 351346170 /nfs/dbraw/zinc/34/61/70/351346170.db2.gz VGLQDXKMJHPROT-UHFFFAOYSA-N 0 0 167.252 0.858 50 30 in-vitro ACEARN OCCC#CC[NH+]1CCCC1 5630991 351346734 /nfs/dbraw/zinc/34/67/34/351346734.db2.gz QLIJEQBMVOXHHZ-UHFFFAOYSA-N 0 0 153.225 0.468 50 30 in-vitro ACEARN CCS(=O)(=O)OC(C)C 5863837 351347185 /nfs/dbraw/zinc/34/71/85/351347185.db2.gz COCAPDHQLSKPBJ-UHFFFAOYSA-N 0 0 152.215 0.761 50 30 in-vitro ACEARN CC(C)CNC(=O)CC#N 5907808 351347505 /nfs/dbraw/zinc/34/75/05/351347505.db2.gz YCGSMOIWEZRTSG-UHFFFAOYSA-N 0 0 140.186 0.672 50 30 in-vitro ACEARN CC[C@@H](C)OS(C)(=O)=O 5922401 351348356 /nfs/dbraw/zinc/34/83/56/351348356.db2.gz BQWQGEBNCNNFCI-RXMQYKEDSA-N 0 0 152.215 0.761 50 30 in-vitro ACEARN CC[C@@H](C)/C(N)=N/O 8195733 351354974 /nfs/dbraw/zinc/35/49/74/351354974.db2.gz ZFGUAQSDWQIVMM-SCSAIBSYSA-N 0 0 116.164 0.779 50 30 in-vitro ACEARN SCc1cnccn1 8100931 351355144 /nfs/dbraw/zinc/35/51/44/351355144.db2.gz VQFGDOHENLRPFB-UHFFFAOYSA-N 0 0 126.184 0.906 50 30 endogenous,in-man ACEARN c1nc(NC2=NCCCCC2)n[nH]1 8324064 351355388 /nfs/dbraw/zinc/35/53/88/351355388.db2.gz MNOANFAYLOAPGN-UHFFFAOYSA-N 0 0 179.227 0.998 50 30 in-vitro ACEARN C[C@@]1(C#N)CCC(=O)N1 8616915 351356318 /nfs/dbraw/zinc/35/63/18/351356318.db2.gz BXKKJJWDNAORNS-LURJTMIESA-N 0 0 124.143 0.179 50 30 in-vitro ACEARN c1nnc(NC2=NCCC2)s1 12408852 351365639 /nfs/dbraw/zinc/36/56/39/351365639.db2.gz VRUHBBHKEITNRU-UHFFFAOYSA-N 0 0 168.225 0.952 50 30 ACEARN c1nsnc1OC[C@@H]1CO1 12505811 351366016 /nfs/dbraw/zinc/36/60/16/351366016.db2.gz SKVMHQZZULNGDR-BYPYZUCNSA-N 0 0 158.182 0.316 50 30 in-vitro ACEARN c1nsnc1OC[C@H]1CO1 12505812 351366725 /nfs/dbraw/zinc/36/67/25/351366725.db2.gz SKVMHQZZULNGDR-SCSAIBSYSA-N 0 0 158.182 0.316 50 30 in-vitro ACEARN OCC#Cc1ccccn1 13227925 351367563 /nfs/dbraw/zinc/36/75/63/351367563.db2.gz JBTFIWAQYSBSEZ-UHFFFAOYSA-N 0 0 133.150 0.425 50 30 in-vitro ACEARN CC(C)C[C@@H](N)C#N 13549168 351370136 /nfs/dbraw/zinc/37/01/36/351370136.db2.gz ROAHGHLLRAUFEQ-ZCFIWIBFSA-N 0 0 112.176 0.883 50 30 in-vitro ACEARN CC(C)C[C@H](N)C#N 13549171 351371206 /nfs/dbraw/zinc/37/12/06/351371206.db2.gz ROAHGHLLRAUFEQ-LURJTMIESA-N 0 0 112.176 0.883 50 30 in-vitro ACEARN C[C@@H]1CN(C[C@H]2CO2)C[C@@H](C)O1 17299904 351382677 /nfs/dbraw/zinc/38/26/77/351382677.db2.gz XSNUGTDPHXUKCZ-HLTSFMKQSA-N 0 0 171.240 0.494 50 30 ACEARN CC(C)=NNc1nc(=O)cc(C)[nH]1 17352399 351382758 /nfs/dbraw/zinc/38/27/58/351382758.db2.gz OMWFEMCUDFNQCW-UHFFFAOYSA-N 0 0 180.211 0.886 50 30 ACEARN O=Cc1cc(C#CCO)cs1 19090330 351386723 /nfs/dbraw/zinc/38/67/23/351386723.db2.gz OHLMKJIMVBAUNN-UHFFFAOYSA-N 0 0 166.201 0.904 50 30 in-vitro ACEARN C[C@@](N)(C#N)C1CC1 19230042 351387355 /nfs/dbraw/zinc/38/73/55/351387355.db2.gz VGFGZZVMDIZSTI-ZCFIWIBFSA-N 0 0 110.160 0.637 50 30 ACEARN C[C@@H]1CN(CC#N)C[C@@H](C)O1 19230028 351387860 /nfs/dbraw/zinc/38/78/60/351387860.db2.gz PPVYBUDZLWUTPP-HTQZYQBOSA-N 0 0 154.213 0.619 50 30 in-vitro ACEARN CC(C)(O)C#CCN1CCOCC1 19770668 351393701 /nfs/dbraw/zinc/39/37/01/351393701.db2.gz IJKUNVAHFUUMMT-UHFFFAOYSA-N 0 0 183.251 0.093 50 30 ACEARN CC(C)(N)C#N 19735185 351394577 /nfs/dbraw/zinc/39/45/77/351394577.db2.gz JQULXIOYDDCNGR-UHFFFAOYSA-N 0 0 84.122 0.247 50 30 in-vitro ACEARN CC(C)CCC(=O)NO 20252615 351403250 /nfs/dbraw/zinc/40/32/50/351403250.db2.gz ZZKVSDHNRIDOOL-UHFFFAOYSA-N 0 0 131.175 0.928 50 30 in-vitro ACEARN O=C[C@H]1CCCOC1 20417622 351404001 /nfs/dbraw/zinc/40/40/01/351404001.db2.gz KYHPVAHPKYNKOR-ZCFIWIBFSA-N 0 0 114.144 0.612 50 30 in-vitro ACEARN CCOc1n[nH]c(N)c1C#N 20281737 351404025 /nfs/dbraw/zinc/40/40/25/351404025.db2.gz IPMOHYSNRAVFGV-UHFFFAOYSA-N 0 0 152.157 0.262 50 30 ACEARN C[C@@H](Oc1ccc(C#N)cc1)C(N)=O 20297690 351404173 /nfs/dbraw/zinc/40/41/73/351404173.db2.gz JHIGQTTZYWLCKT-SSDOTTSWSA-N 0 0 190.202 0.811 50 30 ACEARN C[C@@H]1CN(C[C@@H]2CO2)C[C@@H](C)O1 20285270 351404411 /nfs/dbraw/zinc/40/44/11/351404411.db2.gz XSNUGTDPHXUKCZ-IWSPIJDZSA-N 0 0 171.240 0.494 50 30 ACEARN C[C@@H](Oc1ccccc1C#N)C(N)=O 20297503 351404545 /nfs/dbraw/zinc/40/45/45/351404545.db2.gz DQKFGAITHBWHRW-SSDOTTSWSA-N 0 0 190.202 0.811 50 30 ACEARN O=C[C@H]1CCCCO1 20418048 351404975 /nfs/dbraw/zinc/40/49/75/351404975.db2.gz XEZQLSOFXLPSJR-ZCFIWIBFSA-N 0 0 114.144 0.754 50 30 in-vitro ACEARN O=C[C@@H]1CCCCO1 20418046 351405361 /nfs/dbraw/zinc/40/53/61/351405361.db2.gz XEZQLSOFXLPSJR-LURJTMIESA-N 0 0 114.144 0.754 50 30 in-vitro ACEARN C[C@@H]1CC(=O)C=C(N)C1 22126777 351412368 /nfs/dbraw/zinc/41/23/68/351412368.db2.gz OUTDGRREBULAEH-YFKPBYRVSA-N 0 0 125.171 0.828 50 30 in-vitro ACEARN OCC#Cc1cccnc1 22203554 351413308 /nfs/dbraw/zinc/41/33/08/351413308.db2.gz CJVLSQCXDBMEIU-UHFFFAOYSA-N 0 0 133.150 0.425 50 30 ACEARN OCC#Cc1ccncc1 22203546 351413544 /nfs/dbraw/zinc/41/35/44/351413544.db2.gz QYFHTILWEGBMKR-UHFFFAOYSA-N 0 0 133.150 0.425 50 30 in-vitro ACEARN c1cnn(C[C@@H]2CO2)c1 22215416 351413905 /nfs/dbraw/zinc/41/39/05/351413905.db2.gz KNNLVTFDVNTISF-ZCFIWIBFSA-N 0 0 124.143 0.282 50 30 in-vitro ACEARN Oc1ccc(/C=N\n2cnnc2)cc1 29763517 351422457 /nfs/dbraw/zinc/42/24/57/351422457.db2.gz NOVRDRZKUXJKNR-XGICHPGQSA-N 0 0 188.190 0.866 50 30 ACEARN CC(C)=NN(C)C(N)=S 33650051 351431066 /nfs/dbraw/zinc/43/10/66/351431066.db2.gz NSOWDUZCPCOTIP-UHFFFAOYSA-N 0 0 145.231 0.558 50 30 ACEARN O=CC1=C(O)CCCC1 33650203 351431339 /nfs/dbraw/zinc/43/13/39/351431339.db2.gz BPPPUFSZQDCMEE-LURJTMIESA-N 0 0 126.155 0.945 50 30 in-vitro ACEARN CC[C@@H](C)[C@H](N)C#N 34144000 351436082 /nfs/dbraw/zinc/43/60/82/351436082.db2.gz WYCYTTXKDCBDRD-PHDIDXHHSA-N 0 0 112.176 0.883 50 30 in-vitro ACEARN O=C[C@H]1CC[C@@H](C=O)C1 34265220 351436819 /nfs/dbraw/zinc/43/68/19/351436819.db2.gz JWWOLXQVNVCQSJ-KNVOCYPGSA-N 0 0 126.155 0.801 50 30 ACEARN O=C[C@@H]1CC[C@@H](C=O)C1 34265221 351437688 /nfs/dbraw/zinc/43/76/88/351437688.db2.gz JWWOLXQVNVCQSJ-RNFRBKRXSA-N 0 0 126.155 0.801 50 30 ACEARN O=C[C@H]1CC[C@H](C=O)C1 34265222 351438239 /nfs/dbraw/zinc/43/82/39/351438239.db2.gz JWWOLXQVNVCQSJ-BQBZGAKWSA-N 0 0 126.155 0.801 50 30 ACEARN OCCC#Cc1ccccn1 34599012 351444444 /nfs/dbraw/zinc/44/44/44/351444444.db2.gz WYJPBKGKJJFGPR-UHFFFAOYSA-N 0 0 147.177 0.816 50 30 in-vitro ACEARN ON=C1CCOCC1 34925176 351445586 /nfs/dbraw/zinc/44/55/86/351445586.db2.gz COGGGWRHZQTITF-UHFFFAOYSA-N 0 0 115.132 0.627 50 30 in-vitro ACEARN CC[C@@H](C#N)NC 34939444 351445997 /nfs/dbraw/zinc/44/59/97/351445997.db2.gz WRGZNMYHMLXWRH-YFKPBYRVSA-N 0 0 98.149 0.508 50 30 in-vitro ACEARN OCC(CO)/N=C/c1ccc(F)cc1 35287396 351449226 /nfs/dbraw/zinc/44/92/26/351449226.db2.gz JYAXPPVYWBLALM-LFYBBSHMSA-N 0 0 197.209 0.598 50 30 in-vitro ACEARN CC[C@@H](C)S(=O)(=O)CC#N 35676543 351452088 /nfs/dbraw/zinc/45/20/88/351452088.db2.gz FGYQFNPEDZZDHE-ZCFIWIBFSA-N 0 0 161.226 0.723 50 30 ACEARN CC[C@@H](C#N)N(C)C 37354741 351466533 /nfs/dbraw/zinc/46/65/33/351466533.db2.gz CAGISDHALCVYJO-LURJTMIESA-N 0 0 112.176 0.850 50 30 ACEARN CCO[C@H](C)C#N 37632010 351470714 /nfs/dbraw/zinc/47/07/14/351470714.db2.gz SNJNVEVAILOJBB-RXMQYKEDSA-N 0 0 99.133 0.935 50 30 in-vitro ACEARN CCO[C@@H](C)C#N 37632008 351470998 /nfs/dbraw/zinc/47/09/98/351470998.db2.gz SNJNVEVAILOJBB-YFKPBYRVSA-N 0 0 99.133 0.935 50 30 in-vitro ACEARN OCCC#Cc1cccnc1 37762140 351474099 /nfs/dbraw/zinc/47/40/99/351474099.db2.gz GTWACVFJDRATJU-UHFFFAOYSA-N 0 0 147.177 0.816 50 30 ACEARN O=C(NCCCO)c1ncccc1O 37760359 351474197 /nfs/dbraw/zinc/47/41/97/351474197.db2.gz UMCFCKZIJFKOQX-UHFFFAOYSA-N 0 0 196.206 0.474 50 30 ACEARN OCC#Cc1ccc(O)cc1 38863726 351484079 /nfs/dbraw/zinc/48/40/79/351484079.db2.gz ZBUXSOAUWWXDNS-UHFFFAOYSA-N 0 0 148.161 0.736 50 30 ACEARN O=CC1=C(O)CCCC1 38885921 351484121 /nfs/dbraw/zinc/48/41/21/351484121.db2.gz BPPPUFSZQDCMEE-ZCFIWIBFSA-N 0 0 126.155 0.945 50 30 in-vitro ACEARN OCCC#Cc1cn[nH]c1 39049222 351485223 /nfs/dbraw/zinc/48/52/23/351485223.db2.gz XLVFLSLDOYRTPC-UHFFFAOYSA-N 0 0 136.154 0.144 50 30 ACEARN CC(C)([NH2+]CCC#N)C(=O)[O-] 39057916 351485717 /nfs/dbraw/zinc/48/57/17/351485717.db2.gz JUSMPLVCKLEQRY-UHFFFAOYSA-N 0 0 156.185 0.353 50 30 in-vitro ACEARN CC(C)=NOC[C@@H]1CO1 39253408 351499152 /nfs/dbraw/zinc/49/91/52/351499152.db2.gz NCDNFHWIOCHUCL-LURJTMIESA-N 0 0 129.159 0.798 50 30 ACEARN CC(C)=NOC[C@H]1CO1 39253409 351499223 /nfs/dbraw/zinc/49/92/23/351499223.db2.gz NCDNFHWIOCHUCL-ZCFIWIBFSA-N 0 0 129.159 0.798 50 30 ACEARN C#CCCC(=O)CC(=O)OC 39184691 351496534 /nfs/dbraw/zinc/49/65/34/351496534.db2.gz HSZWYTRZAPFGTG-UHFFFAOYSA-N 0 0 154.165 0.532 50 30 ACEARN O=C[C@@H]1CC[C@@H]2OC(=O)C[C@H]21 39330394 351500859 /nfs/dbraw/zinc/50/08/59/351500859.db2.gz DOBNBRNXWCUUQW-ACZMJKKPSA-N 0 0 154.165 0.527 50 30 ACEARN O=C[C@@H]1CC[C@H]2OC(=O)C[C@@H]12 39330393 351500957 /nfs/dbraw/zinc/50/09/57/351500957.db2.gz DOBNBRNXWCUUQW-LYFYHCNISA-N 0 0 154.165 0.527 50 30 ACEARN O=C[C@@H]1CC[C@@H]2OC(=O)C[C@@H]21 39330390 351501016 /nfs/dbraw/zinc/50/10/16/351501016.db2.gz DOBNBRNXWCUUQW-XVMARJQXSA-N 0 0 154.165 0.527 50 30 ACEARN O=C[C@@H]1CC[C@H]2OC(=O)C[C@H]12 39330392 351501029 /nfs/dbraw/zinc/50/10/29/351501029.db2.gz DOBNBRNXWCUUQW-RRKCRQDMSA-N 0 0 154.165 0.527 50 30 ACEARN C[C@@H]1C[C@@H]1C=O 39629458 351503467 /nfs/dbraw/zinc/50/34/67/351503467.db2.gz LUAHIAJUNPNXHL-RFZPGFLSSA-N 0 0 84.118 0.841 50 30 in-vitro ACEARN CCO[C@@H](C)OC[C@H]1CO1 39393980 351502073 /nfs/dbraw/zinc/50/20/73/351502073.db2.gz LKOYNWCKHRXSKP-RQJHMYQMSA-N 0 0 146.186 0.784 50 30 in-vitro ACEARN CCO[C@H](C)OC[C@@H]1CO1 39393979 351502333 /nfs/dbraw/zinc/50/23/33/351502333.db2.gz LKOYNWCKHRXSKP-NKWVEPMBSA-N 0 0 146.186 0.784 50 30 in-vitro ACEARN CCO[C@H](C)OC[C@H]1CO1 39393981 351502405 /nfs/dbraw/zinc/50/24/05/351502405.db2.gz LKOYNWCKHRXSKP-BQBZGAKWSA-N 0 0 146.186 0.784 50 30 in-vitro ACEARN C[C@@H]1C[C@H]1C=O 39629460 351503181 /nfs/dbraw/zinc/50/31/81/351503181.db2.gz LUAHIAJUNPNXHL-UHNVWZDZSA-N 0 0 84.118 0.841 50 30 in-vitro ACEARN C[C@@H]1CC[C@H](C=O)O1 39433865 351503207 /nfs/dbraw/zinc/50/32/07/351503207.db2.gz JRBSZVXUCSGODW-PHDIDXHHSA-N 0 0 114.144 0.753 50 30 ACEARN C[C@@H]1CC[C@@H](C=O)O1 39433867 351503575 /nfs/dbraw/zinc/50/35/75/351503575.db2.gz JRBSZVXUCSGODW-RITPCOANSA-N 0 0 114.144 0.753 50 30 ACEARN OCCC#CCCC1OCCO1 43214691 351525947 /nfs/dbraw/zinc/52/59/47/351525947.db2.gz XQSWLGCKSJYCCO-UHFFFAOYSA-N 0 0 170.208 0.525 50 30 ACEARN CC(C)CO[C@H](C)/C(N)=N/O 43516585 351529581 /nfs/dbraw/zinc/52/95/81/351529581.db2.gz LKXIORWBCSAMKS-ZCFIWIBFSA-N 0 0 160.217 0.794 50 30 in-vitro ACEARN CCO[C@H](C)/C(N)=N/O 43516573 351529730 /nfs/dbraw/zinc/52/97/30/351529730.db2.gz CVFWTYFIVVWAHQ-SCSAIBSYSA-N 0 0 132.163 0.158 50 30 in-vitro ACEARN CC[C@@H](C#N)N1CCC(C(N)=O)CC1 43556079 351531028 /nfs/dbraw/zinc/53/10/28/351531028.db2.gz YVSXAZSMLCLFDD-VIFPVBQESA-N 0 0 195.266 0.486 50 30 ACEARN N#CCc1cn[nH]c1 44368382 351537691 /nfs/dbraw/zinc/53/76/91/351537691.db2.gz HWEJDOAPQGNKAE-UHFFFAOYSA-N 0 0 107.116 0.476 50 30 in-vitro ACEARN CC(C)=NOCCN1CCOCC1 45027580 351541233 /nfs/dbraw/zinc/54/12/33/351541233.db2.gz OJYWLMHPVJTXNQ-UHFFFAOYSA-N 0 0 186.255 0.731 50 30 ACEARN Cc1ccc(C(=O)NCC#N)c(C)n1 52215598 351564648 /nfs/dbraw/zinc/56/46/48/351564648.db2.gz HILRXNTXRWQVMB-UHFFFAOYSA-N 0 0 189.218 0.952 50 30 ACEARN C[C@@H](C#N)CNC(=O)C1CC1 54157184 351571076 /nfs/dbraw/zinc/57/10/76/351571076.db2.gz CCIYMUONTNOLNE-LURJTMIESA-N 0 0 152.197 0.672 50 30 ACEARN C[C@H](C#N)CNC(=O)C1CC1 54157183 351571456 /nfs/dbraw/zinc/57/14/56/351571456.db2.gz CCIYMUONTNOLNE-ZCFIWIBFSA-N 0 0 152.197 0.672 50 30 ACEARN O=C[C@H]1N[C@@H]1c1ccccc1 57990017 351580288 /nfs/dbraw/zinc/58/02/88/351580288.db2.gz ROCQNVNJGDESAQ-RKDXNWHRSA-N 0 0 147.177 0.898 50 30 ACEARN OCC#Cc1cnc2cccnc2c1 66054467 351592813 /nfs/dbraw/zinc/59/28/13/351592813.db2.gz FKSXJOBJORBUKZ-UHFFFAOYSA-N 0 0 184.198 0.974 50 30 in-vitro ACEARN CCO[C@H](CC#N)OC 67172841 351594468 /nfs/dbraw/zinc/59/44/68/351594468.db2.gz DYURGXUHKQDNDK-ZCFIWIBFSA-N 0 0 129.159 0.909 50 30 ACEARN CC(C)=NC(=O)CC#N 67341794 351594582 /nfs/dbraw/zinc/59/45/82/351594582.db2.gz VKMDVPLZHJWPCF-UHFFFAOYSA-N 0 0 124.143 0.907 50 30 ACEARN CCN1C[C@H](C#N)CC1=O 70051497 351601506 /nfs/dbraw/zinc/60/15/06/351601506.db2.gz FBBKFWRDUVAESH-LURJTMIESA-N 0 0 138.170 0.378 50 30 ACEARN CCN1C[C@@H](C#N)CC1=O 70051498 351602144 /nfs/dbraw/zinc/60/21/44/351602144.db2.gz FBBKFWRDUVAESH-ZCFIWIBFSA-N 0 0 138.170 0.378 50 30 ACEARN C=C[C@@H](C)[C@@H](OC(C)=O)[C@@H]1O[C@H]1C=O 71786710 351613585 /nfs/dbraw/zinc/61/35/85/351613585.db2.gz INMIVRFREGFEEG-XCWAXFADSA-N 0 0 198.218 0.707 50 30 ACEARN O=C1ON=S=C1c1ccccc1 72407390 351619327 /nfs/dbraw/zinc/61/93/27/351619327.db2.gz LIAZLXDEPKYEDN-UHFFFAOYSA-N 0 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LDFWACKVZPQYOM-RFZPGFLSSA-N 0 0 95.101 0.345 50 30 ACEARN N#CCc1ncc(F)cn1 157254914 351750864 /nfs/dbraw/zinc/75/08/64/351750864.db2.gz VYPOSBDIBQYDLM-UHFFFAOYSA-N 0 0 137.117 0.682 50 30 in-vitro ACEARN C[C@@H]1C[C@@H](OS(C)(=O)=O)CCO1 166206282 351766994 /nfs/dbraw/zinc/76/69/94/351766994.db2.gz MADASEHUCLKZHJ-RQJHMYQMSA-N 0 0 194.252 0.530 50 30 ACEARN COC(=O)[C@H]1CC=CC(=O)C1 196108248 351774548 /nfs/dbraw/zinc/77/45/48/351774548.db2.gz AKPIJBFSCOEJSB-LURJTMIESA-N 0 0 154.165 0.695 50 30 ACEARN ON=Cc1ccncn1 242620145 351828187 /nfs/dbraw/zinc/82/81/87/351828187.db2.gz PUVYLIOTFMFXOB-UHFFFAOYSA-N 0 0 123.115 0.285 50 30 ACEARN ON=Cc1cccnc1 242723030 351829356 /nfs/dbraw/zinc/82/93/56/351829356.db2.gz YBKOPFQCLSPTPV-UHFFFAOYSA-N 0 0 122.127 0.890 50 30 ACEARN CC(=Nn1cnnc1)c1cccnc1 252429505 351837796 /nfs/dbraw/zinc/83/77/96/351837796.db2.gz XLTUOJQWZDZJIJ-UHFFFAOYSA-N 0 0 187.206 0.945 50 30 ACEARN C[C@@]1(C=O)CCS(=O)(=O)C1 258655077 351865711 /nfs/dbraw/zinc/86/57/11/351865711.db2.gz ZSEQCESDDUXRAV-LURJTMIESA-N 0 0 162.210 0.010 50 30 ACEARN C[C@]1(C=O)CCS(=O)(=O)C1 258655089 351865789 /nfs/dbraw/zinc/86/57/89/351865789.db2.gz ZSEQCESDDUXRAV-ZCFIWIBFSA-N 0 0 162.210 0.010 50 30 ACEARN CC(=O)N1CCSC[C@H]1C#N 259771112 351879849 /nfs/dbraw/zinc/87/98/49/351879849.db2.gz AIDWVBZVZROJIL-SSDOTTSWSA-N 0 0 170.237 0.474 50 30 ACEARN CC#CCn1nc(C)ccc1=O 307443646 352013395 /nfs/dbraw/zinc/01/33/95/352013395.db2.gz OIRVYQACEQAWGZ-UHFFFAOYSA-N 0 0 162.192 0.575 50 30 ACEARN C=CCCn1cc(C=O)nn1 390822001 352153668 /nfs/dbraw/zinc/15/36/68/352153668.db2.gz DPSUBDJBSOUUFB-UHFFFAOYSA-N 0 0 151.169 0.667 50 30 ACEARN CCOC(=O)[C@@]1(C#N)CCCOC1 536948739 352188938 /nfs/dbraw/zinc/18/89/38/352188938.db2.gz SSEJMZLSHXFKTH-SECBINFHSA-N 0 0 183.207 0.870 50 30 ACEARN CC(C)COS(C)(=O)=O 5759449 371619006 /nfs/dbraw/zinc/61/90/06/371619006.db2.gz PZMKMCFRTKGVOL-UHFFFAOYSA-N 0 0 152.215 0.619 50 30 in-vitro ACEARN CC12CN3CN(C1)CC(C)(C3)C2=NO 19323089 371625322 /nfs/dbraw/zinc/62/53/22/371625322.db2.gz JHRKPNVDOPKCMX-UHFFFAOYSA-N 0 0 195.266 0.432 50 30 biogenic ACEARN OCC#CBr 32297158 371631064 /nfs/dbraw/zinc/63/10/64/371631064.db2.gz IWUPQTNPVKDCSX-UHFFFAOYSA-N 0 0 134.960 0.335 50 30 in-vitro ACEARN C[C@@]1(C=O)CCCO1 75518770 371647101 /nfs/dbraw/zinc/64/71/01/371647101.db2.gz IFMQZSUJRUBHBK-LURJTMIESA-N 0 0 114.144 0.754 50 30 ACEARN CCCNC(C)=C1C(=O)COC1=O 100898692 371661066 /nfs/dbraw/zinc/66/10/66/371661066.db2.gz MVKPSRLSKXCIIV-VURMDHGXSA-N 0 0 183.207 0.386 50 30 ACEARN N#C[C@H]1C[C@@H]1F 199318515 371699288 /nfs/dbraw/zinc/69/92/88/371699288.db2.gz KWUDEALSRGHQIP-DMTCNVIQSA-N 0 0 85.081 0.868 50 30 ACEARN N#C[C@@H]1C[C@@H]1F 199318528 371699331 /nfs/dbraw/zinc/69/93/31/371699331.db2.gz KWUDEALSRGHQIP-IMJSIDKUSA-N 0 0 85.081 0.868 50 30 ACEARN OC1(C[C@@H]2CO2)CCC1 200388739 371700850 /nfs/dbraw/zinc/70/08/50/371700850.db2.gz PECYOZWDRJGGMQ-ZCFIWIBFSA-N 0 0 128.171 0.690 50 30 ACEARN OC1(C[C@H]2CO2)CCC1 200388773 371701095 /nfs/dbraw/zinc/70/10/95/371701095.db2.gz PECYOZWDRJGGMQ-LURJTMIESA-N 0 0 128.171 0.690 50 30 ACEARN C(=Nn1cnnc1)c1ccco1 244840368 371732923 /nfs/dbraw/zinc/73/29/23/371732923.db2.gz ULWDENLECZLBSK-UHFFFAOYSA-N 0 0 162.152 0.753 50 30 ACEARN ON=Cc1ccncc1 245204292 371733700 /nfs/dbraw/zinc/73/37/00/371733700.db2.gz OFYLBLSSPQTTHT-UHFFFAOYSA-N 0 0 122.127 0.890 50 30 ACEARN C[C@@H]1O[S@@](=O)O[C@@H]1C 255004176 371737436 /nfs/dbraw/zinc/73/74/36/371737436.db2.gz SAPINXZHMGNTEC-OCDMWJSJSA-N 0 0 136.172 0.389 50 30 ACEARN C[C@@H]1C(=O)Nc2cc(C#N)cn21 39081548 375298541 /nfs/dbraw/zinc/29/85/41/375298541.db2.gz REDXEZJAVOEZAO-RXMQYKEDSA-N 0 0 161.164 0.873 50 30 in-vitro ACEARN N#Cc1c(N)nc2n1CCCC2 84326696 375386724 /nfs/dbraw/zinc/38/67/24/375386724.db2.gz NUKALFRAZAOVSL-UHFFFAOYSA-N 0 0 162.196 0.673 50 30 ACEARN Cc1cnncc1C#N 259897976 375435209 /nfs/dbraw/zinc/43/52/09/375435209.db2.gz XCFOHKHKFABYDC-UHFFFAOYSA-N 0 0 119.127 0.657 50 30 ACEARN N#C[C@]12OCC[C@H]1C2(F)F 407985919 375538108 /nfs/dbraw/zinc/53/81/08/375538108.db2.gz QXEUFJZNHZTJPU-UHNVWZDZSA-N 0 0 145.108 0.934 50 30 ACEARN N#CC1CC2(CC(=O)N2)C1 521399584 375540125 /nfs/dbraw/zinc/54/01/25/375540125.db2.gz CPLRIVBKLJJPGP-UHFFFAOYSA-N 0 0 136.154 0.179 50 30 ACEARN C=CC[C@@]1(C(=O)OC)CCNC1=O 521400432 375543904 /nfs/dbraw/zinc/54/39/04/375543904.db2.gz MKNSPFFYEHVWAQ-SECBINFHSA-N 0 0 183.207 0.242 50 30 ACEARN Cc1cc(C)c2c(c1)/C(=N/N)C(=O)N2 15905874 409314253 /nfs/dbraw/zinc/31/42/53/409314253.db2.gz NBZCKQOQYRQMEY-UHFFFAOYSA-N 0 0 189.218 0.918 50 30 ACEARN CC(C)/C(N)=N/O 15937661 409314538 /nfs/dbraw/zinc/31/45/38/409314538.db2.gz JHRDEHLFNLLCQS-UHFFFAOYSA-N 0 0 102.137 0.389 50 30 in-vitro ACEARN N/C(=N/O)c1ccco1 16082801 409314609 /nfs/dbraw/zinc/31/46/09/409314609.db2.gz BYRPNZFONPLHNA-UHFFFAOYSA-N 0 0 126.115 0.374 50 30 in-vitro ACEARN CN(CC#N)C(=O)[C@H]1CCOC1 45049276 409362504 /nfs/dbraw/zinc/36/25/04/409362504.db2.gz JITRYXJHSKQSEH-ZETCQYMHSA-N 0 0 168.196 0.005 50 30 ACEARN CN(CC#N)C(=O)[C@@H]1CCOC1 45049275 409363183 /nfs/dbraw/zinc/36/31/83/409363183.db2.gz JITRYXJHSKQSEH-SSDOTTSWSA-N 0 0 168.196 0.005 50 30 ACEARN CC(C)[C@@H](O)[C@H](C#N)CN(C)C 48252132 409368165 /nfs/dbraw/zinc/36/81/65/409368165.db2.gz WNWQYTMBQDNMKK-RKDXNWHRSA-N 0 0 170.256 0.705 50 30 ACEARN C#CCNC(=O)/C=C/c1cccnc1 48326309 409369115 /nfs/dbraw/zinc/36/91/15/409369115.db2.gz HZPCCMWHAINUGR-AATRIKPKSA-N 0 0 186.214 0.844 50 30 ACEARN CC(C)[C@@H](O)[C@@H](C#N)CN(C)C 48252135 409369495 /nfs/dbraw/zinc/36/94/95/409369495.db2.gz WNWQYTMBQDNMKK-DTWKUNHWSA-N 0 0 170.256 0.705 50 30 ACEARN CC(C)n1nnnc1SCC#N 48309404 409370131 /nfs/dbraw/zinc/37/01/31/409370131.db2.gz CVXMUBHBIDQDCB-UHFFFAOYSA-N 0 0 183.240 0.870 50 30 ACEARN CC(C)[C@H](O)[C@H](C#N)CN(C)C 48252130 409370723 /nfs/dbraw/zinc/37/07/23/409370723.db2.gz WNWQYTMBQDNMKK-BDAKNGLRSA-N 0 0 170.256 0.705 50 30 ACEARN CC(C)N1CCO[C@H](C#N)C1 82474158 409438933 /nfs/dbraw/zinc/43/89/33/409438933.db2.gz GNHVUDKGFDMNNR-MRVPVSSYSA-N 0 0 154.213 0.619 50 30 in-vitro ACEARN CC(C)N1CCO[C@@H](C#N)C1 82474159 409439034 /nfs/dbraw/zinc/43/90/34/409439034.db2.gz GNHVUDKGFDMNNR-QMMMGPOBSA-N 0 0 154.213 0.619 50 30 in-vitro ACEARN CCS(=O)(=O)c1ccc(C#N)nc1 514261212 410047543 /nfs/dbraw/zinc/04/75/43/410047543.db2.gz IFEKGMOFZSQNNI-UHFFFAOYSA-N 0 0 196.231 0.747 50 30 ACEARN C1CO[C@H](C[C@@H]2CO2)C1 115688383 573209117 /nfs/dbraw/zinc/20/91/17/573209117.db2.gz GEHIJNAWSPXUSJ-NKWVEPMBSA-N 0 0 128.171 0.954 50 30 ACEARN O=C[C@@H]1C[C@@]12CCOC2 211631015 573298482 /nfs/dbraw/zinc/29/84/82/573298482.db2.gz XTKMNWFNYKEXLN-NKWVEPMBSA-N 0 0 126.155 0.612 50 30 ACEARN C#C[C@@H]1CC[C@@H](C(=O)OC)NC1 223780533 574034386 /nfs/dbraw/zinc/03/43/86/574034386.db2.gz GWLGJHDGNFMINM-SFYZADRCSA-N 0 0 167.208 0.161 50 30 ACEARN N#CC[C@H]1COCCO1 112979787 574044224 /nfs/dbraw/zinc/04/42/24/574044224.db2.gz WJIDSHHHNNNBAE-LURJTMIESA-N 0 0 127.143 0.315 50 30 ACEARN N#CC[C@@H]1COCCO1 112979785 574045164 /nfs/dbraw/zinc/04/51/64/574045164.db2.gz 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CC1=[N+]([O-])[C@@H]2CCCC[C@@H]2N(O)C1=O 100385181 629712794 /nfs/dbraw/zinc/71/27/94/629712794.db2.gz HCIQWAQDKKPTED-SFYZADRCSA-N 0 0 198.222 0.500 50 30 ACEARN CC(=O)NC[C@H]1CCCN(CC#N)C1 1023186044 629896322 /nfs/dbraw/zinc/89/63/22/629896322.db2.gz DMXVVVGJXXIFNP-SNVBAGLBSA-N 0 0 195.266 0.358 50 30 ACEARN CC(=O)NC[C@@H]1CCCN(CC#N)C1 1023186043 629896343 /nfs/dbraw/zinc/89/63/43/629896343.db2.gz DMXVVVGJXXIFNP-JTQLQIEISA-N 0 0 195.266 0.358 50 30 ACEARN CO/N=C(/C)c1nnn(C)c1C 4476263 522737093 /nfs/dbraw/zinc/73/70/93/522737093.db2.gz ZIIOYJXYDDYEAX-UITAMQMPSA-N 0 0 168.200 0.494 50 30 ACEARN COP(=O)(CC#N)OC 88187421 523309284 /nfs/dbraw/zinc/30/92/84/523309284.db2.gz MOABFBADMALFGR-UHFFFAOYSA-N 0 0 149.086 0.996 50 30 in-vitro ACEARN CO[C@@H](C=O)[C@H]1CCOC1 259310107 523498728 /nfs/dbraw/zinc/49/87/28/523498728.db2.gz NRQVWRXPGPHCJH-BQBZGAKWSA-N 0 0 144.170 0.237 50 30 ACEARN CO[C@@H](C=O)[C@@H]1CCOC1 259310115 523499088 /nfs/dbraw/zinc/49/90/88/523499088.db2.gz 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170.212 0.895 50 30 ACEARN