smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)[C@H](C#N)S(C)(=O)=O 88300634 537940430 /nfs/dbraw/zinc/94/04/30/537940430.db2.gz LVAPXZNULNEURA-ZETCQYMHSA-N 0 2 189.236 0.292 50 30 ACEALN CCCC(=O)[C@@H](C#N)S(C)(=O)=O 88300632 537942804 /nfs/dbraw/zinc/94/28/04/537942804.db2.gz LVAPXZNULNEURA-SSDOTTSWSA-N 0 2 189.236 0.292 50 30 ACEALN N#Cc1cc(C#N)c(O)cc1O 257950261 573127809 /nfs/dbraw/zinc/12/78/09/573127809.db2.gz FPRQCDXOTPOQES-UHFFFAOYSA-N 0 2 160.132 0.841 50 30 ACEALN N#CCC(=O)c1ncc(CO)s1 757127117 582458505 /nfs/dbraw/zinc/45/85/05/582458505.db2.gz XQAFHTKRUVANPI-UHFFFAOYSA-N 0 2 182.204 0.732 50 30 ACEALN CCC(=O)C(C)=NO 253529457 491045859 /nfs/dbraw/zinc/04/58/59/491045859.db2.gz ZVJBPHMCBRHVEV-UHFFFAOYSA-N 0 2 115.132 0.816 50 30 ACEALN C#CCNC(=O)C(F)(F)F 38233984 166020788 /nfs/dbraw/zinc/02/07/88/166020788.db2.gz GAUSMJHDHCSZOX-UHFFFAOYSA-N 0 2 151.087 0.298 50 30 ACEALN C#CCSc1nnc(C)c(=O)[nH]1 18211459 166032496 /nfs/dbraw/zinc/03/24/96/166032496.db2.gz KKHYOWIIAJJLAD-UHFFFAOYSA-N 0 2 181.220 0.611 50 30 ACEALN C/C(CCn1[nH]c(=O)ccc1=O)=N\O 17196468 166056018 /nfs/dbraw/zinc/05/60/18/166056018.db2.gz MKZWUKTVTUFFJE-UXBLZVDNSA-N 0 2 197.194 0.189 50 30 ACEALN C=C(C)Cn1[nH]c(=O)ccc1=O 40217049 166126711 /nfs/dbraw/zinc/12/67/11/166126711.db2.gz LHPSYBCLKLYVTD-UHFFFAOYSA-N 0 2 166.180 0.525 50 30 ACEALN C=CCn1cc[nH+]c1C(=O)[O-] 32627952 166210813 /nfs/dbraw/zinc/21/08/13/166210813.db2.gz JOVFIISAKDMWDA-UHFFFAOYSA-N 0 2 152.153 0.767 50 30 in-vitro ACEALN CC(=O)/C(=N\[O-])c1cccc[nH+]1 100191433 166229948 /nfs/dbraw/zinc/22/99/48/166229948.db2.gz NEQMJYRELXINBD-CSKARUKUSA-N 0 2 164.164 0.849 50 30 ACEALN CC(=O)/C(C)=N/O 100019285 166232163 /nfs/dbraw/zinc/23/21/63/166232163.db2.gz FSEUPUDHEBLWJY-HWKANZROSA-N 0 2 101.105 0.426 50 30 in-vitro ACEALN CC(=O)/C(C)=N\O 12358749 166232487 /nfs/dbraw/zinc/23/24/87/166232487.db2.gz FSEUPUDHEBLWJY-HYXAFXHYSA-N 0 2 101.105 0.426 50 30 ACEALN CC(=O)/C=N\O 100011415 166233355 /nfs/dbraw/zinc/23/33/55/166233355.db2.gz OVGLVOLWBBGQHS-RQOWECAXSA-N 0 2 87.078 0.035 50 30 in-vitro ACEALN CC(=O)/C=N/O 14620046 166233533 /nfs/dbraw/zinc/23/35/33/166233533.db2.gz OVGLVOLWBBGQHS-DUXPYHPUSA-N 0 2 87.078 0.035 50 30 in-vitro ACEALN CC(=O)C(C)=NO 254478014 166234953 /nfs/dbraw/zinc/23/49/53/166234953.db2.gz FSEUPUDHEBLWJY-UHFFFAOYSA-N 0 2 101.105 0.426 50 30 ACEALN CC(=O)c1c(O)cc(C)oc1=O 19230132 166301452 /nfs/dbraw/zinc/30/14/52/166301452.db2.gz PGRHXDWITVMQBC-SSDOTTSWSA-N 0 2 168.148 0.221 50 30 biogenic,in-man ACEALN CC(=O)c1c(O)cc(C)oc1=O 32911469 166308082 /nfs/dbraw/zinc/30/80/82/166308082.db2.gz PGRHXDWITVMQBC-ZETCQYMHSA-N 0 2 168.148 0.221 50 30 biogenic,in-man ACEALN CCN(CC)C(=O)NOC(=O)O 3121789 167161343 /nfs/dbraw/zinc/16/13/43/167161343.db2.gz UFOAZFVGYYIGJU-UHFFFAOYSA-N 0 2 176.172 0.647 50 30 ACEALN CCOC(=O)/C(=N/O)c1ccncc1 71773984 167318071 /nfs/dbraw/zinc/31/80/71/167318071.db2.gz JZSGVBAWLVBQLG-DHZHZOJOSA-N 0 2 194.190 0.823 50 30 ACEALN CCOC(=O)NC(=O)CC#N 1689745 167343493 /nfs/dbraw/zinc/34/34/93/167343493.db2.gz HSOGVWWWGVFXGF-UHFFFAOYSA-N 0 2 156.141 0.173 50 30 in-vitro ACEALN COC(=O)C1CC1(C#N)C#N 39087620 168110172 /nfs/dbraw/zinc/11/01/72/168110172.db2.gz MVNJZGOJYGXLDW-YFKPBYRVSA-N 0 2 150.137 0.213 50 30 in-vitro ACEALN COC(=O)[C@@H]1CC1(C#N)C#N 39087620 168110175 /nfs/dbraw/zinc/11/01/75/168110175.db2.gz MVNJZGOJYGXLDW-YFKPBYRVSA-N 0 2 150.137 0.213 50 30 in-vitro ACEALN COC(=O)C1=C(O)CC(=O)C[C@H]1C 95857876 168110292 /nfs/dbraw/zinc/11/02/92/168110292.db2.gz LERVJUHEEFGWMW-XRGYYRRGSA-N 0 2 184.191 0.826 50 30 ACEALN COC(=O)C1=C(O)CC(=O)C[C@@H]1C 1022329 168110368 /nfs/dbraw/zinc/11/03/68/168110368.db2.gz LERVJUHEEFGWMW-XNCJUZBTSA-N 0 2 184.191 0.826 50 30 ACEALN COC(=O)C1=C(O)CC(=O)C[C@@H]1C 95857875 168120394 /nfs/dbraw/zinc/12/03/94/168120394.db2.gz LERVJUHEEFGWMW-YLWLKBPMSA-N 0 2 184.191 0.826 50 30 ACEALN COC(=O)C1=C(O)CC(=O)C[C@H]1C 95857874 168120713 /nfs/dbraw/zinc/12/07/13/168120713.db2.gz LERVJUHEEFGWMW-SVGQVSJJSA-N 0 2 184.191 0.826 50 30 ACEALN COC(=O)C1CC1(C#N)C#N 39087621 168121178 /nfs/dbraw/zinc/12/11/78/168121178.db2.gz MVNJZGOJYGXLDW-RXMQYKEDSA-N 0 2 150.137 0.213 50 30 in-vitro ACEALN COC(=O)[C@H]1CC1(C#N)C#N 39087621 168121179 /nfs/dbraw/zinc/12/11/79/168121179.db2.gz MVNJZGOJYGXLDW-RXMQYKEDSA-N 0 2 150.137 0.213 50 30 in-vitro ACEALN COC(=O)c1ccc(/C=N/O)o1 19941870 168130659 /nfs/dbraw/zinc/13/06/59/168130659.db2.gz TURYBNIWXUKAHH-XBXARRHUSA-N 0 2 169.136 0.874 50 30 ACEALN COC(OC)c1ccc(C#N)c(=O)[nH]1 4002961 168142436 /nfs/dbraw/zinc/14/24/36/168142436.db2.gz XUBFOTULRCXHJD-UHFFFAOYSA-N 0 2 194.190 0.950 50 30 in-vitro ACEALN COc1c(Cl)c[nH]c(=O)c1C#N 21985507 168225818 /nfs/dbraw/zinc/22/58/18/168225818.db2.gz NSFMNXCAJNVYKF-UHFFFAOYSA-N 0 2 184.582 0.909 50 30 in-vitro ACEALN CS(=O)(=O)Nc1ccccc1C#N 869724 168293335 /nfs/dbraw/zinc/29/33/35/168293335.db2.gz RKJYYYHFUOVDAD-UHFFFAOYSA-N 0 2 196.231 0.930 50 30 in-vitro ACEALN Cn1cc(C#N)c(N)c1C(=O)O 20285359 169037387 /nfs/dbraw/zinc/03/73/87/169037387.db2.gz OGLORRUAZLHPJO-UHFFFAOYSA-N 0 2 165.152 0.177 50 30 ACEALN Cn1ncc2c(=O)c(C#N)c[nH]c21 75564162 169065728 /nfs/dbraw/zinc/06/57/28/169065728.db2.gz NKDSEKUUMPAYNS-UHFFFAOYSA-N 0 2 174.163 0.546 50 30 ACEALN N#CC[N@H+]1CCC[C@H](C(=O)[O-])C1 95908782 169096338 /nfs/dbraw/zinc/09/63/38/169096338.db2.gz SGBHVDXCFYVZCF-ZETCQYMHSA-N 0 2 168.196 0.307 50 30 ACEALN N#CC[N@@H+]1CCC[C@H](C(=O)[O-])C1 95908782 169096340 /nfs/dbraw/zinc/09/63/40/169096340.db2.gz SGBHVDXCFYVZCF-ZETCQYMHSA-N 0 2 168.196 0.307 50 30 ACEALN N#CC[N@H+]1CCC[C@@H](C(=O)[O-])C1 95908783 169097023 /nfs/dbraw/zinc/09/70/23/169097023.db2.gz SGBHVDXCFYVZCF-SSDOTTSWSA-N 0 2 168.196 0.307 50 30 ACEALN N#CC[N@@H+]1CCC[C@@H](C(=O)[O-])C1 95908783 169097024 /nfs/dbraw/zinc/09/70/24/169097024.db2.gz SGBHVDXCFYVZCF-SSDOTTSWSA-N 0 2 168.196 0.307 50 30 ACEALN N#CC1COCCC1=O 82411497 169110386 /nfs/dbraw/zinc/11/03/86/169110386.db2.gz QFDMETKURRPUKW-RXMQYKEDSA-N 0 2 125.127 0.116 50 30 ACEALN N#C[C@@H]1COCCC1=O 82411497 169110387 /nfs/dbraw/zinc/11/03/87/169110387.db2.gz QFDMETKURRPUKW-RXMQYKEDSA-N 0 2 125.127 0.116 50 30 ACEALN N#C[C@@H]1CSCC1=O 501238 169110583 /nfs/dbraw/zinc/11/05/83/169110583.db2.gz OHPSBDAUCJNDHP-SCSAIBSYSA-N 0 2 127.168 0.442 50 30 in-vitro ACEALN N#CC1CSCC1=O 501238 169110585 /nfs/dbraw/zinc/11/05/85/169110585.db2.gz OHPSBDAUCJNDHP-SCSAIBSYSA-N 0 2 127.168 0.442 50 30 in-vitro ACEALN N#CC1COCCC1=O 82411496 169113154 /nfs/dbraw/zinc/11/31/54/169113154.db2.gz QFDMETKURRPUKW-YFKPBYRVSA-N 0 2 125.127 0.116 50 30 ACEALN N#C[C@H]1COCCC1=O 82411496 169113156 /nfs/dbraw/zinc/11/31/56/169113156.db2.gz QFDMETKURRPUKW-YFKPBYRVSA-N 0 2 125.127 0.116 50 30 ACEALN N#C[C@H]1CSCC1=O 501239 169113694 /nfs/dbraw/zinc/11/36/94/169113694.db2.gz OHPSBDAUCJNDHP-BYPYZUCNSA-N 0 2 127.168 0.442 50 30 in-vitro ACEALN N#CC1CSCC1=O 501239 169113695 /nfs/dbraw/zinc/11/36/95/169113695.db2.gz OHPSBDAUCJNDHP-BYPYZUCNSA-N 0 2 127.168 0.442 50 30 in-vitro ACEALN N#Cc1c2c(c(O)[nH]c1=O)CCC2 32220319 169114694 /nfs/dbraw/zinc/11/46/94/169114694.db2.gz QRWAULMHZPZWSQ-UHFFFAOYSA-N 0 2 176.175 0.441 50 30 ACEALN N#Cc1c[nH]c(=O)c(Cl)c1 22995856 169114956 /nfs/dbraw/zinc/11/49/56/169114956.db2.gz QIZPRLXDVKDBRQ-UHFFFAOYSA-N 0 2 154.556 0.900 50 30 ACEALN N#Cc1c2c(c(O)[nH]c1=O)CCCC2 5500428 169115013 /nfs/dbraw/zinc/11/50/13/169115013.db2.gz WKMMNYRXRAOVAE-UHFFFAOYSA-N 0 2 190.202 0.831 50 30 ACEALN N#Cc1cc(Cl)c[nH]c1=O 22995842 169117273 /nfs/dbraw/zinc/11/72/73/169117273.db2.gz AKMIOMIUEDPIMY-UHFFFAOYSA-N 0 2 154.556 0.900 50 30 in-vitro ACEALN N#Cc1cc(O)c(O)cc1C#N 13481383 169118255 /nfs/dbraw/zinc/11/82/55/169118255.db2.gz YOFFYWYKQYCONO-UHFFFAOYSA-N 0 2 160.132 0.841 50 30 in-vitro ACEALN N#Cc1ccc(/C=N\O)[nH]c1=O 100468313 169120054 /nfs/dbraw/zinc/12/00/54/169120054.db2.gz SFVUUPUJNRMWJC-WTKPLQERSA-N 0 2 163.136 0.055 50 30 ACEALN N#Cc1ccc(/C=N/O)[nH]c1=O 13285610 169120090 /nfs/dbraw/zinc/12/00/90/169120090.db2.gz SFVUUPUJNRMWJC-RUDMXATFSA-N 0 2 163.136 0.055 50 30 in-vitro ACEALN N#Cc1cccc(=O)[nH]1 44713547 169125058 /nfs/dbraw/zinc/12/50/58/169125058.db2.gz ZGXSOXBXXNEYNE-UHFFFAOYSA-N 0 2 120.111 0.659 50 30 in-vitro ACEALN N#Cc1cnc(=O)[nH]c1 39053759 169128280 /nfs/dbraw/zinc/12/82/80/169128280.db2.gz VIALDVYHGXADJR-UHFFFAOYSA-N 0 2 121.099 0.054 50 30 in-vitro ACEALN N#Cc1cnn2c(O)cc(=O)[nH]c12 71475489 169130817 /nfs/dbraw/zinc/13/08/17/169130817.db2.gz IPVQNDKDCFOITG-UHFFFAOYSA-N 0 2 176.135 0.012 50 30 ACEALN N/C(=N\O)c1ccc(O)c([N+](=O)[O-])c1 12336588 169133493 /nfs/dbraw/zinc/13/34/93/169133493.db2.gz ZDAXSOHHXZWEJQ-UHFFFAOYSA-N 0 2 197.150 0.395 50 30 ACEALN N[NH+]=CNc1ccc(C(=O)[O-])cc1 95932631 169134588 /nfs/dbraw/zinc/13/45/88/169134588.db2.gz NFZKAAWOLQALCJ-UHFFFAOYSA-N 0 2 179.179 0.699 50 30 ACEALN NC(=O)/C(=N\O)c1ccccc1 13119644 169145979 /nfs/dbraw/zinc/14/59/79/169145979.db2.gz FCVQWDOQFWTHET-YFHOEESVSA-N 0 2 164.164 0.350 50 30 ACEALN NC(N)=NC(=O)OCc1ccccc1 38325177 169168141 /nfs/dbraw/zinc/16/81/41/169168141.db2.gz FZOCFRPFPKJHHP-UHFFFAOYSA-N 0 2 193.206 0.597 50 30 ACEALN NC(=[NH2+])[N-]C(=O)OCc1ccccc1 38325177 169168142 /nfs/dbraw/zinc/16/81/42/169168142.db2.gz FZOCFRPFPKJHHP-UHFFFAOYSA-N 0 2 193.206 0.597 50 30 ACEALN O/N=C/c1nccs1 141747526 169314038 /nfs/dbraw/zinc/31/40/38/169314038.db2.gz ZOGBUYDVIGIHTP-ZZXKWVIFSA-N 0 2 128.156 0.951 50 30 ACEALN O=C1Nc2c(F)cccc2/C1=N\O 18084642 169389099 /nfs/dbraw/zinc/38/90/99/169389099.db2.gz NTVMSTRPGVBVRX-UHFFFAOYSA-N 0 2 180.138 0.956 50 30 ACEALN O=C1Nc2ccccc2/C1=N/O 18149198 169390199 /nfs/dbraw/zinc/39/01/99/169390199.db2.gz LNMAXZZQNSPQSR-UHFFFAOYSA-N 0 2 162.148 0.817 50 30 ACEALN O=CC1C(=O)Nc2ccccc21 100034074 169399373 /nfs/dbraw/zinc/39/93/73/169399373.db2.gz NEWVVIDKMOJCCS-ZETCQYMHSA-N 0 2 161.160 0.921 50 30 biogenic ACEALN N#CCCNC(=O)C(F)(F)F 3204449 171009493 /nfs/dbraw/zinc/00/94/93/171009493.db2.gz DJLOSWUHFTVNQZ-UHFFFAOYSA-N 0 2 166.102 0.579 50 30 ACEALN O/N=C(\c1ncon1)N1CCCCC1 5198829 171016025 /nfs/dbraw/zinc/01/60/25/171016025.db2.gz CEDPIUNDCZDINF-CSKARUKUSA-N 0 2 196.210 0.691 50 30 ACEALN CN1C(=O)/C(=N/O)c2ccccc21 12368318 171025439 /nfs/dbraw/zinc/02/54/39/171025439.db2.gz XVDVCPOWCPQHNC-CSKARUKUSA-N 0 2 176.175 0.841 50 30 ACEALN N#Cc1c(O)csc1N 16136141 171030445 /nfs/dbraw/zinc/03/04/45/171030445.db2.gz BBSSHLOVHLENAE-UHFFFAOYSA-N 0 2 140.167 0.908 50 30 in-vitro ACEALN N#CC1=C(N)SCC1=O 16136141 171030448 /nfs/dbraw/zinc/03/04/48/171030448.db2.gz BBSSHLOVHLENAE-UHFFFAOYSA-N 0 2 140.167 0.908 50 30 in-vitro ACEALN CN1C(=O)/C(=N\O)c2ccccc21 19912003 171036734 /nfs/dbraw/zinc/03/67/34/171036734.db2.gz XVDVCPOWCPQHNC-NTMALXAHSA-N 0 2 176.175 0.841 50 30 ACEALN N#Cc1ccc2[nH+]c(C(=O)[O-])cn2c1 20357952 171038618 /nfs/dbraw/zinc/03/86/18/171038618.db2.gz CVFNVXPJVITGNO-UHFFFAOYSA-N 0 2 187.158 0.904 50 30 ACEALN CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] 34294797 171055170 /nfs/dbraw/zinc/05/51/70/171055170.db2.gz KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 2 197.194 0.382 50 30 endogenous,in-man ACEALN CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] 34294797 171055171 /nfs/dbraw/zinc/05/51/71/171055171.db2.gz KBOJOGQFRVVWBH-ZETCQYMHSA-N 0 2 197.194 0.382 50 30 endogenous,in-man ACEALN N#Cc1ncc(O)cn1 39052257 171071286 /nfs/dbraw/zinc/07/12/86/171071286.db2.gz UFZDLOQYHSUCOS-UHFFFAOYSA-N 0 2 121.099 0.054 50 30 in-vitro ACEALN COc1[nH]c(=O)ccc1C#N 45787000 171093351 /nfs/dbraw/zinc/09/33/51/171093351.db2.gz FBTBUFBHIVYSKS-UHFFFAOYSA-N 0 2 150.137 0.255 50 30 in-vitro ACEALN O=S1(=O)C/C(=N\O)c2ccccc21 71772995 171108772 /nfs/dbraw/zinc/10/87/72/171108772.db2.gz LQDBNOWDSYAYLE-VQHVLOKHSA-N 0 2 197.215 0.652 50 30 ACEALN O=[N+]([O-])c1cc(/C=N/O)cc(O)c1O 78496489 171120590 /nfs/dbraw/zinc/12/05/90/171120590.db2.gz HJFJEIWJTUESEW-FPYGCLRLSA-N 0 2 198.134 0.814 50 30 ACEALN N#Cc1[nH]nc2ncnc(Cl)c12 89157541 171133408 /nfs/dbraw/zinc/13/34/08/171133408.db2.gz HDQMAUCEIIBYOL-UHFFFAOYSA-N 0 2 179.570 0.878 50 30 ACEALN N#Cc1nccc(=O)[nH]1 95884090 171139812 /nfs/dbraw/zinc/13/98/12/171139812.db2.gz RWGWLOXHZIWXRE-UHFFFAOYSA-N 0 2 121.099 0.054 50 30 in-vitro ACEALN O/N=C(\O)c1cccnc1 2558618 171215384 /nfs/dbraw/zinc/21/53/84/171215384.db2.gz IYCHDNQCHLMLJZ-UHFFFAOYSA-N 0 2 138.126 0.775 50 30 in-man ACEALN Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-] 206434507 344375695 /nfs/dbraw/zinc/37/56/95/344375695.db2.gz HHKQTNCVLSNZQJ-GSVOUGTGSA-N 0 2 189.558 0.228 50 30 ACEALN ON=Cc1c(O)cc(O)cc1O 382586956 346535916 /nfs/dbraw/zinc/53/59/16/346535916.db2.gz CLAXAYPJZQMUHY-UHFFFAOYSA-N 0 2 169.136 0.612 50 30 ACEALN C=C(Cn1cc[nH+]c1)C(=O)[O-] 69907282 325605421 /nfs/dbraw/zinc/60/54/21/325605421.db2.gz LVGCMSHXFMYULB-UHFFFAOYSA-N 0 2 152.153 0.524 50 30 ACEALN CCC(C)=NNc1nnc(C)c(=O)[nH]1 4480010 342991767 /nfs/dbraw/zinc/99/17/67/342991767.db2.gz IVUPBCWIGTWXMF-YHYXMXQVSA-N 0 2 195.226 0.671 50 30 ACEALN Cc1cc(O)[nH]c(=O)c1C#N 9122083 343021366 /nfs/dbraw/zinc/02/13/66/343021366.db2.gz YRGYYQCOWUULNF-UHFFFAOYSA-N 0 2 150.137 0.261 50 30 biogenic,in-vitro ACEALN Cc1cc(=O)[nH]c(S)c1C#N 13638462 343037002 /nfs/dbraw/zinc/03/70/02/343037002.db2.gz QNEWVOYCROIYKG-UHFFFAOYSA-N 0 2 166.205 0.844 50 30 ACEALN CC1=NN(CCC#N)C(=O)C1 100096840 343710877 /nfs/dbraw/zinc/71/08/77/343710877.db2.gz KSTPDBWPPXYJBA-UHFFFAOYSA-N 0 2 151.169 0.508 50 30 in-vitro ACEALN CC1=NN(CCC#N)C(=O)C1 100207476 343712699 /nfs/dbraw/zinc/71/26/99/343712699.db2.gz VYOXEVVXIIOLNU-UHFFFAOYSA-N 0 2 151.169 0.811 50 30 in-vitro ACEALN CNC(=O)/C(=N\O)c1ccccc1 100820788 343720667 /nfs/dbraw/zinc/72/06/67/343720667.db2.gz GGCIDHNMFIKXIV-FLIBITNWSA-N 0 2 178.191 0.611 50 30 ACEALN CN1C(=O)[C@H](C=O)c2ccccc21 101371238 343723670 /nfs/dbraw/zinc/72/36/70/343723670.db2.gz ZNQDMPVISKJCNB-MRVPVSSYSA-N 0 2 175.187 0.946 50 30 ACEALN CN1C(=O)C(C=O)c2ccccc21 101371238 343723671 /nfs/dbraw/zinc/72/36/71/343723671.db2.gz ZNQDMPVISKJCNB-MRVPVSSYSA-N 0 2 175.187 0.946 50 30 ACEALN CN1C(=O)[C@@H](C=O)c2ccccc21 101371242 343723672 /nfs/dbraw/zinc/72/36/72/343723672.db2.gz ZNQDMPVISKJCNB-QMMMGPOBSA-N 0 2 175.187 0.946 50 30 ACEALN CN1C(=O)C(C=O)c2ccccc21 101371242 343723673 /nfs/dbraw/zinc/72/36/73/343723673.db2.gz ZNQDMPVISKJCNB-QMMMGPOBSA-N 0 2 175.187 0.946 50 30 ACEALN Cc1nc(Cl)[nH]c(=O)c1[N+](=O)[O-] 206434532 344375720 /nfs/dbraw/zinc/37/57/20/344375720.db2.gz HHKQTNCVLSNZQJ-VKHMYHEASA-N 0 2 189.558 0.228 50 30 ACEALN Cc1cc(O)c(C#N)n1C 259867229 344951382 /nfs/dbraw/zinc/95/13/82/344951382.db2.gz SZDDKXCVBWMISL-UHFFFAOYSA-N 0 2 136.154 0.911 50 30 ACEALN N#Cc1nc(Br)[nH]c1C#N 161343 351272423 /nfs/dbraw/zinc/27/24/23/351272423.db2.gz WMPWSWMSTJAAPF-UHFFFAOYSA-N 0 2 196.995 0.916 50 30 in-vitro ACEALN CC(=O)C=NO 252474931 351839279 /nfs/dbraw/zinc/83/92/79/351839279.db2.gz OVGLVOLWBBGQHS-UHFFFAOYSA-N 0 2 87.078 0.035 50 30 ACEALN NC(=O)C(=NO)c1ccccc1 254739850 351847302 /nfs/dbraw/zinc/84/73/02/351847302.db2.gz FCVQWDOQFWTHET-UHFFFAOYSA-N 0 2 164.164 0.350 50 30 ACEALN Cc1c(C#N)c(=O)[nH]c(=O)n1C1CC1 536949453 352189731 /nfs/dbraw/zinc/18/97/31/352189731.db2.gz SJOPQKKTPUJSKS-UHFFFAOYSA-N 0 2 191.190 0.464 50 30 ACEALN CCOc1[nH]c(=O)ccc1C#N 75545971 371649080 /nfs/dbraw/zinc/64/90/80/371649080.db2.gz AETPCPJZCGTGKC-UHFFFAOYSA-N 0 2 164.164 0.645 50 30 in-vitro ACEALN