smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2ccc(Cl)cc2[n+]([O-])n1 334138627 534972532 /nfs/dbraw/zinc/97/25/32/534972532.db2.gz MQFVNXNZZURUGO-UHFFFAOYSA-N 0 1 197.605 0.543 50 0 ACAAMN CN1CCN(c2cccnc2)CC1 13470044 536424465 /nfs/dbraw/zinc/42/44/65/536424465.db2.gz HBWGDGHGYGHWKD-UHFFFAOYSA-N 0 1 177.251 0.833 50 0 in-vitro ACAAMN CN1CCN(c2cccnc2N)CC1 96029497 536424888 /nfs/dbraw/zinc/42/48/88/536424888.db2.gz BOMRADAXQDYILQ-UHFFFAOYSA-N 0 1 192.266 0.416 50 0 ACAAMN O=C(N[C@H]1CCC[C@@H]1O)C(F)(F)F 17176690 537779175 /nfs/dbraw/zinc/77/91/75/537779175.db2.gz BEQSKKYOZUIGIP-WHFBIAKZSA-N 0 1 197.156 0.578 50 0 ACAAMN COc1nsc(OC)c1CN 675075334 537792366 /nfs/dbraw/zinc/79/23/66/537792366.db2.gz MLPQXWJPYSHYEF-UHFFFAOYSA-N 0 1 174.225 0.619 50 0 ACAAMN C[C@H]([NH3+])c1nc(C(F)(F)F)n[n-]1 82752504 537885922 /nfs/dbraw/zinc/88/59/22/537885922.db2.gz ABSUTWXXCSJXDD-REOHCLBHSA-N 0 1 180.133 0.843 50 0 ACAAMN Cc1nnsc1[C@@H](C)N 82839469 537887709 /nfs/dbraw/zinc/88/77/09/537887709.db2.gz XFXDDFKGZDTHRB-GSVOUGTGSA-N 0 1 143.215 0.866 50 0 ACAAMN O[C@@H]1CNC2(CCC2)c2[nH]cnc21 725262425 537929910 /nfs/dbraw/zinc/92/99/10/537929910.db2.gz KWTPJJFQQKJZFZ-ZCFIWIBFSA-N 0 1 179.223 0.426 50 0 ACAAMN O[C@H]1CNC2(CCC2)c2[nH]cnc21 725262424 537930464 /nfs/dbraw/zinc/93/04/64/537930464.db2.gz KWTPJJFQQKJZFZ-LURJTMIESA-N 0 1 179.223 0.426 50 0 ACAAMN c1n[nH]cc1CNCc1cn[nH]c1 96032724 537945854 /nfs/dbraw/zinc/94/58/54/537945854.db2.gz KTDRBTGDYJZMNB-UHFFFAOYSA-N 0 1 177.211 0.423 50 0 ACAAMN CCc1cc(=O)nc2[nH]cnn12 96379023 537946638 /nfs/dbraw/zinc/94/66/38/537946638.db2.gz NJQRVINEISMBSO-UHFFFAOYSA-N 0 1 164.168 0.392 50 0 ACAAMN C[C@H]1C[N@@H+](C)[C@@H]1C(=O)[O-] 197965747 538182219 /nfs/dbraw/zinc/18/22/19/538182219.db2.gz BCJSJTVMZBUSRL-WHFBIAKZSA-N 0 1 129.159 0.021 50 0 ACAAMN C[C@@H]1C[N@@H+](C)[C@@H]1C(=O)[O-] 197965742 538182409 /nfs/dbraw/zinc/18/24/09/538182409.db2.gz BCJSJTVMZBUSRL-UHNVWZDZSA-N 0 1 129.159 0.021 50 0 ACAAMN NC(=O)c1c[nH]nc1[C@@H]1CCCCN1 306411468 538303742 /nfs/dbraw/zinc/30/37/42/538303742.db2.gz WIWNZKXZWOLTTN-ZETCQYMHSA-N 0 1 194.238 0.323 50 0 ACAAMN NC(=O)c1c[nH]nc1[C@H]1CCCCN1 306411467 538304499 /nfs/dbraw/zinc/30/44/99/538304499.db2.gz WIWNZKXZWOLTTN-SSDOTTSWSA-N 0 1 194.238 0.323 50 0 ACAAMN Cc1noc([C@@H]2CNC[C@H](C)O2)n1 306613122 538308172 /nfs/dbraw/zinc/30/81/72/538308172.db2.gz NLVBACSJZOOTRS-FSPLSTOPSA-N 0 1 183.211 0.427 50 0 ACAAMN CO[C@H]1CN[C@@H](c2nnc(C)o2)C1 306837529 538311307 /nfs/dbraw/zinc/31/13/07/538311307.db2.gz WDJBINOWWIXZQF-RNFRBKRXSA-N 0 1 183.211 0.427 50 0 ACAAMN Cc1c[nH]c([C@@]2(N)CCOC2)n1 307398705 538316028 /nfs/dbraw/zinc/31/60/28/538316028.db2.gz YUIQTOPHSCSQMT-MRVPVSSYSA-N 0 1 167.212 0.292 50 0 ACAAMN Cc1c[nH]c([C@]2(N)CCOC2)n1 307398706 538316194 /nfs/dbraw/zinc/31/61/94/538316194.db2.gz YUIQTOPHSCSQMT-QMMMGPOBSA-N 0 1 167.212 0.292 50 0 ACAAMN CNC(=O)[C@@H](N)[C@@H](C)OC(C)(C)C 308131140 538319823 /nfs/dbraw/zinc/31/98/23/538319823.db2.gz DTMYXDSQCWRMQY-RQJHMYQMSA-N 0 1 188.271 0.263 50 0 ACAAMN COc1cn(C)nc1[C@@H](C)N 669367694 538442081 /nfs/dbraw/zinc/44/20/81/538442081.db2.gz KBDQOXQHIDINAG-RXMQYKEDSA-N 0 1 155.201 0.448 50 0 ACAAMN COc1cn(C)nc1[C@H](C)N 669367695 538442172 /nfs/dbraw/zinc/44/21/72/538442172.db2.gz KBDQOXQHIDINAG-YFKPBYRVSA-N 0 1 155.201 0.448 50 0 ACAAMN O=C1NCCCNC12CCC2 675053083 538448165 /nfs/dbraw/zinc/44/81/65/538448165.db2.gz FTHPUYSTNYYPNZ-UHFFFAOYSA-N 0 1 154.213 0.019 50 0 ACAAMN Cc1nc(CN2CCCC2=O)n[nH]1 65535712 756968306 /nfs/dbraw/zinc/96/83/06/756968306.db2.gz IBSVWJZVQXJLCD-UHFFFAOYSA-N 0 1 180.211 0.236 50 0 ACAAMN c1nc(C2CCOCC2)n[nH]1 230523075 757035315 /nfs/dbraw/zinc/03/53/15/757035315.db2.gz YQLZOXAFPBLXFV-UHFFFAOYSA-N 0 1 153.185 0.699 50 0 ACAAMN CCC1=CC(=O)O[C@H]1O 39319456 571921806 /nfs/dbraw/zinc/92/18/06/571921806.db2.gz CABIZTHYZVUARV-ZCFIWIBFSA-N 0 1 128.127 0.198 50 0 ACAAMN C[N@@H+](C1CC1)C1CC(C(=O)[O-])C1 693025282 757381514 /nfs/dbraw/zinc/38/15/14/757381514.db2.gz UHPOCLYTECXPEY-UHFFFAOYSA-N 0 1 169.224 0.944 50 0 ACAAMN COc1ccc(C)nc1CN 85972403 573219214 /nfs/dbraw/zinc/21/92/14/573219214.db2.gz WZFOOLKDTIQUGZ-UHFFFAOYSA-N 0 1 152.197 0.857 50 0 ACAAMN CCN1CC[C@H](N)C(F)(F)C1 118538084 573405180 /nfs/dbraw/zinc/40/51/80/573405180.db2.gz IRVJADXBGDXAPX-LURJTMIESA-N 0 1 164.199 0.675 50 0 ACAAMN CC[C@](C)(N)c1nc(C)no1 86798067 573625426 /nfs/dbraw/zinc/62/54/26/573625426.db2.gz VUYZHZVVPAQDRU-ZETCQYMHSA-N 0 1 155.201 0.962 50 0 ACAAMN CNCc1nccn1CC(F)F 130709672 573667041 /nfs/dbraw/zinc/66/70/41/573667041.db2.gz SXNHAOYIFNEVJC-UHFFFAOYSA-N 0 1 175.182 0.868 50 0 ACAAMN CC1(C)CN=C(N)O1 83966270 573718917 /nfs/dbraw/zinc/71/89/17/573718917.db2.gz FYEGWALDOWGEQR-UHFFFAOYSA-N 0 1 114.148 0.110 50 0 ACAAMN O=C1CNC2(CCCCC2)CN1 108287195 573728229 /nfs/dbraw/zinc/72/82/29/573728229.db2.gz KQGJTTZSJNTXDN-UHFFFAOYSA-N 0 1 168.240 0.409 50 0 ACAAMN COC(=O)[C@H]1CC(C)(C)CN1 108366767 573778537 /nfs/dbraw/zinc/77/85/37/573778537.db2.gz PAZXLLAOBQGLGF-ZCFIWIBFSA-N 0 1 157.213 0.548 50 0 ACAAMN OC1(c2ccccc2F)CNC1 84351849 573849322 /nfs/dbraw/zinc/84/93/22/573849322.db2.gz NGAARTMFCWICPF-UHFFFAOYSA-N 0 1 167.183 0.617 50 0 ACAAMN CC[N@H+]1CCOC[C@H]1CC(=O)[O-] 87507341 573936884 /nfs/dbraw/zinc/93/68/84/573936884.db2.gz JEMOSXTZSIFEOL-SSDOTTSWSA-N 0 1 173.212 0.182 50 0 ACAAMN CCc1nc(C)c(F)c(=O)[nH]1 85005103 573947532 /nfs/dbraw/zinc/94/75/32/573947532.db2.gz ZCNBRUADFOUHKN-UHFFFAOYSA-N 0 1 156.160 0.780 50 0 ACAAMN [NH3+][C@@H](Cc1nn[n-]n1)c1ccccc1 95238822 1423458534 /nfs/dbraw/zinc/45/85/34/1423458534.db2.gz NJCHTLZREFFVHT-QMMMGPOBSA-N 0 1 189.222 0.442 50 0 ACAAMN [NH3+][C@H](Cc1nn[n-]n1)c1ccccc1 95238820 1423706619 /nfs/dbraw/zinc/70/66/19/1423706619.db2.gz NJCHTLZREFFVHT-MRVPVSSYSA-N 0 1 189.222 0.442 50 0 ACAAMN C1CC[N@@H+]2C[C@H](c3nnn[n-]3)C[C@@H]2C1 95127652 1424050225 /nfs/dbraw/zinc/05/02/25/1424050225.db2.gz PGRSRQOTFZDKNT-SFYZADRCSA-N 0 1 193.254 0.542 50 0 ACAAMN C1CC[N@H+]2C[C@H](c3nn[n-]n3)C[C@@H]2C1 95127652 1424050232 /nfs/dbraw/zinc/05/02/32/1424050232.db2.gz PGRSRQOTFZDKNT-SFYZADRCSA-N 0 1 193.254 0.542 50 0 ACAAMN C1CC[N@@H+]2C[C@H](c3nn[n-]n3)C[C@@H]2C1 95127652 1424050237 /nfs/dbraw/zinc/05/02/37/1424050237.db2.gz PGRSRQOTFZDKNT-SFYZADRCSA-N 0 1 193.254 0.542 50 0 ACAAMN C[C@H]([NH3+])c1ccc(-c2nn[n-]n2)cc1 42191856 1424253575 /nfs/dbraw/zinc/25/35/75/1424253575.db2.gz QQXOVWASMFSHBM-LURJTMIESA-N 0 1 189.222 0.886 50 0 in-vitro ACAAMN C[NH2+]Cc1cccc(-c2nn[n-]n2)c1 19093417 1424280695 /nfs/dbraw/zinc/28/06/95/1424280695.db2.gz CMSDVXHISHLDKS-UHFFFAOYSA-N 0 1 189.222 0.586 50 0 ACAAMN C1CC[N@@H+]2C[C@@H](c3nnn[n-]3)C[C@@H]2C1 95127656 1424535543 /nfs/dbraw/zinc/53/55/43/1424535543.db2.gz PGRSRQOTFZDKNT-YUMQZZPRSA-N 0 1 193.254 0.542 50 0 ACAAMN C1CC[N@H+]2C[C@@H](c3nn[n-]n3)C[C@@H]2C1 95127656 1424535549 /nfs/dbraw/zinc/53/55/49/1424535549.db2.gz PGRSRQOTFZDKNT-YUMQZZPRSA-N 0 1 193.254 0.542 50 0 ACAAMN C1CC[N@@H+]2C[C@@H](c3nn[n-]n3)C[C@@H]2C1 95127656 1424535552 /nfs/dbraw/zinc/53/55/52/1424535552.db2.gz PGRSRQOTFZDKNT-YUMQZZPRSA-N 0 1 193.254 0.542 50 0 ACAAMN C[C@@H]([NH3+])c1ccc(-c2nn[n-]n2)cc1 42191859 1424578789 /nfs/dbraw/zinc/57/87/89/1424578789.db2.gz QQXOVWASMFSHBM-ZCFIWIBFSA-N 0 1 189.222 0.886 50 0 in-vitro ACAAMN [NH3+]Cc1ccc(-c2nn[n-]n2)cc1 42191790 1424736780 /nfs/dbraw/zinc/73/67/80/1424736780.db2.gz HHCVLPTVTHFBQL-UHFFFAOYSA-N 0 1 175.195 0.325 50 0 in-vitro ACAAMN [NH3+]Cc1cccc(-c2nn[n-]n2)c1 19092390 1424852574 /nfs/dbraw/zinc/85/25/74/1424852574.db2.gz CRCMTYUJTYRWAX-UHFFFAOYSA-N 0 1 175.195 0.325 50 0 in-vitro ACAAMN COC(=O)C1=C(O)CSC1 39251268 1169085192 /nfs/dbraw/zinc/08/51/92/1169085192.db2.gz FEFHFUKDYUAIJM-UHFFFAOYSA-N 0 1 160.194 0.718 50 0 ACAAMN Cc1c[nH]c2nc(CN)ncc12 82404832 1169108845 /nfs/dbraw/zinc/10/88/45/1169108845.db2.gz GFWXPFZYBHGCHR-UHFFFAOYSA-N 0 1 162.196 0.725 50 0 ACAAMN CN1C(=O)[C@@H](N)COc2ccccc21 88261416 1169126840 /nfs/dbraw/zinc/12/68/40/1169126840.db2.gz WGQRJYAYYNVCJS-ZETCQYMHSA-N 0 1 192.218 0.369 50 0 ACAAMN OC[C@]1(O)CCN(Cc2ccoc2)C1 306320196 673916063 /nfs/dbraw/zinc/91/60/63/673916063.db2.gz JSBXDMVAXRIKSV-JTQLQIEISA-N 0 1 197.234 0.209 50 0 ACAAMN OC[C@@]1(O)CCN(Cc2ccoc2)C1 306320203 673916118 /nfs/dbraw/zinc/91/61/18/673916118.db2.gz JSBXDMVAXRIKSV-SNVBAGLBSA-N 0 1 197.234 0.209 50 0 ACAAMN COCc1cnc2c(c1)CNC2 238337492 673937412 /nfs/dbraw/zinc/93/74/12/673937412.db2.gz ODKKOEKFPMAMLO-UHFFFAOYSA-N 0 1 164.208 0.831 50 0 ACAAMN OC1(c2nnc[nH]2)CCC1 725343491 673940605 /nfs/dbraw/zinc/94/06/05/673940605.db2.gz GOCYGAONCHDJRX-UHFFFAOYSA-N 0 1 139.158 0.176 50 0 ACAAMN C[N@@H+]1CC=C(CC(=O)[O-])CC1 84230066 673963214 /nfs/dbraw/zinc/96/32/14/673963214.db2.gz NGHHDNPKLRASHU-UHFFFAOYSA-N 0 1 155.197 0.723 50 0 ACAAMN CCc1nc(CNC(=O)C2CC2)n[nH]1 392325375 1169641978 /nfs/dbraw/zinc/64/19/78/1169641978.db2.gz RSAVVZIVGQVNBD-UHFFFAOYSA-N 0 1 194.238 0.393 50 0 ACAAMN c1nc(N2CCC2)c2nc[nH]c2n1 197371642 566276716 /nfs/dbraw/zinc/27/67/16/566276716.db2.gz ACPXQMYLXLKGKU-UHFFFAOYSA-N 0 1 175.195 0.563 50 0 ACAAMN CCOC(=O)c1n[nH]c([C@H](C)O)n1 71049090 571767538 /nfs/dbraw/zinc/76/75/38/571767538.db2.gz PEHOOILBFVEUEV-BYPYZUCNSA-N 0 1 185.183 0.035 50 0 ACAAMN C[C@@H]1Cn2nccc2CN1 18554873 571767699 /nfs/dbraw/zinc/76/76/99/571767699.db2.gz PJJXRZRLBMRDMP-ZCFIWIBFSA-N 0 1 137.186 0.375 50 0 ACAAMN C[C@H]1Cn2nccc2CN1 18554874 571767904 /nfs/dbraw/zinc/76/79/04/571767904.db2.gz PJJXRZRLBMRDMP-LURJTMIESA-N 0 1 137.186 0.375 50 0 ACAAMN CCOC(=O)c1n[nH]c([C@@H](C)O)n1 71049089 571769389 /nfs/dbraw/zinc/76/93/89/571769389.db2.gz PEHOOILBFVEUEV-SCSAIBSYSA-N 0 1 185.183 0.035 50 0 ACAAMN CCCCCC(=O)[C@@H](N)CO 104401024 571795769 /nfs/dbraw/zinc/79/57/69/571795769.db2.gz XHBORPUMNWPCEH-ZETCQYMHSA-N 0 1 159.229 0.455 50 0 ACAAMN COC(=O)NCCc1cnc[nH]1 78740487 571833238 /nfs/dbraw/zinc/83/32/38/571833238.db2.gz JKJOKNBLUZSJIB-UHFFFAOYSA-N 0 1 169.184 0.308 50 0 ACAAMN Cc1ncc(C)c(NN)n1 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0 ACAAMN CCCOC(=O)[C@@H](N)C(C)C 34154425 572002720 /nfs/dbraw/zinc/00/27/20/572002720.db2.gz LVTMTRYOHIIDOO-ZETCQYMHSA-N 0 1 159.229 0.923 50 0 ACAAMN C[N@@H+](CCCn1ccnc1)CC(=O)[O-] 42321805 572009571 /nfs/dbraw/zinc/00/95/71/572009571.db2.gz RVIQCDCGADKFAM-UHFFFAOYSA-N 0 1 197.238 0.290 50 0 ACAAMN Cc1cnc2c(c1)CNC2 18531845 572160290 /nfs/dbraw/zinc/16/02/90/572160290.db2.gz AEJWFLWIRMSATK-UHFFFAOYSA-N 0 1 134.182 0.993 50 0 ACAAMN FC(F)(F)C[C@H]1COCCN1 20417511 572218131 /nfs/dbraw/zinc/21/81/31/572218131.db2.gz FFPWJEVAPQZFFW-YFKPBYRVSA-N 0 1 169.146 0.927 50 0 ACAAMN FC(F)(F)C[C@@H]1COCCN1 20417509 572218569 /nfs/dbraw/zinc/21/85/69/572218569.db2.gz FFPWJEVAPQZFFW-RXMQYKEDSA-N 0 1 169.146 0.927 50 0 ACAAMN CC[C@@H](N)C(=O)OC(C)C 36827665 572224819 /nfs/dbraw/zinc/22/48/19/572224819.db2.gz ZJIVVFUSMATLTN-ZCFIWIBFSA-N 0 1 145.202 0.675 50 0 ACAAMN CCOCCc1n[nH]c(C)n1 53733386 572534241 /nfs/dbraw/zinc/53/42/41/572534241.db2.gz LMRDTDSKAYNCLB-UHFFFAOYSA-N 0 1 155.201 0.692 50 0 ACAAMN 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[NH3+]C[C@@H](c1ccccc1)c1nn[n-]n1 40565429 1441499993 /nfs/dbraw/zinc/49/99/93/1441499993.db2.gz QBEBHHPDCIMWON-QMMMGPOBSA-N 0 1 189.222 0.290 50 0 ACAAMN O=C([O-])[C@@]12CCC[N@@H+](CC1)C2 39066498 582516382 /nfs/dbraw/zinc/51/63/82/582516382.db2.gz SJUKNMWUZYVGSH-QMMMGPOBSA-N 0 1 155.197 0.557 50 0 ACAAMN CCOC(=O)c1nc(N)[nH]c1Cl 260955048 582696369 /nfs/dbraw/zinc/69/63/69/582696369.db2.gz HLQWHUMJTWBQEH-UHFFFAOYSA-N 0 1 189.602 0.822 50 0 ACAAMN CNC(=O)NCc1cc(N)ccn1 887279035 583508569 /nfs/dbraw/zinc/50/85/69/583508569.db2.gz VWSKZJQSSWDFCS-UHFFFAOYSA-N 0 1 180.211 0.093 50 0 ACAAMN CCOC(=O)C1(F)CCN(C)CC1 204627690 490064993 /nfs/dbraw/zinc/06/49/93/490064993.db2.gz MPJTUCBKTAAKQZ-UHFFFAOYSA-N 0 1 189.230 0.983 50 0 ACAAMN [NH3+]C[C@H](c1ccccc1)c1nn[n-]n1 40565427 1446397376 /nfs/dbraw/zinc/39/73/76/1446397376.db2.gz QBEBHHPDCIMWON-MRVPVSSYSA-N 0 1 189.222 0.290 50 0 ACAAMN Fc1ccccc1CNc1nn[nH]n1 22109492 1447334355 /nfs/dbraw/zinc/33/43/55/1447334355.db2.gz 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50845196 132192021 /nfs/dbraw/zinc/19/20/21/132192021.db2.gz UJYHTKFDQSFBTE-UHFFFAOYSA-N 0 1 194.238 0.204 50 0 in-vitro ACAAMN CN1CCN(c2cncc(N)c2)CC1 72192826 132193269 /nfs/dbraw/zinc/19/32/69/132193269.db2.gz ZTOPKLNHHKKXNY-UHFFFAOYSA-N 0 1 192.266 0.416 50 0 ACAAMN COC(=O)[C@](C)(N)CCF 407986195 133441511 /nfs/dbraw/zinc/44/15/11/133441511.db2.gz LICKWEUMIIMSEP-ZCFIWIBFSA-N 0 1 149.165 0.236 50 0 ACAAMN O=C1CC(=O)N2C=CC=CC2=N1 62265 342925305 /nfs/dbraw/zinc/92/53/05/342925305.db2.gz QPMFOBIBWGLUKY-UHFFFAOYSA-N 0 1 162.148 0.227 50 0 ACAAMN C[N@@H+](CCC(N)=O)Cc1ccccc1 227114 342931690 /nfs/dbraw/zinc/93/16/90/342931690.db2.gz VDDAYZYAPYSBSJ-UHFFFAOYSA-N 0 1 192.262 0.994 50 0 ACAAMN Cc1nnc(C)[nH]1 1435792 342945291 /nfs/dbraw/zinc/94/52/91/342945291.db2.gz XYYXDARQOHWBPO-UHFFFAOYSA-N 0 1 97.121 0.422 50 0 in-vitro ACAAMN CC[C@@]1(C)OC(=O)NC1=O 1656327 342954890 /nfs/dbraw/zinc/95/48/90/342954890.db2.gz MGHNWMRNFGYJKE-ZCFIWIBFSA-N 0 1 143.142 0.422 50 0 world ACAAMN C[N@H+]1CCCC[C@@H]1C(=O)[O-] 1621096 342952531 /nfs/dbraw/zinc/95/25/31/342952531.db2.gz BPSLZWSRHTULGU-ZCFIWIBFSA-N 0 1 143.186 0.555 50 0 in-vitro ACAAMN CNC1=N[C@@H]2CCCC[C@@H]2O1 1694108 342959649 /nfs/dbraw/zinc/95/96/49/342959649.db2.gz BHOYTPLTOGANMK-RQJHMYQMSA-N 0 1 154.213 0.903 50 0 ACAAMN CNC1=N[C@H]2CCCC[C@@H]2O1 1694106 342959655 /nfs/dbraw/zinc/95/96/55/342959655.db2.gz BHOYTPLTOGANMK-BQBZGAKWSA-N 0 1 154.213 0.903 50 0 ACAAMN CCN1CC(=O)C=N1 2537613 342975429 /nfs/dbraw/zinc/97/54/29/342975429.db2.gz RWONCMDCEBQRLV-UHFFFAOYSA-N 0 1 112.132 0.609 50 0 in-vitro ACAAMN CCn1cc(O)cn1 2537613 342975430 /nfs/dbraw/zinc/97/54/30/342975430.db2.gz RWONCMDCEBQRLV-UHFFFAOYSA-N 0 1 112.132 0.609 50 0 in-vitro ACAAMN CNCC(=O)c1cccc(O)c1 2576822 342978501 /nfs/dbraw/zinc/97/85/01/342978501.db2.gz BDLRAEZKFVYJPW-UHFFFAOYSA-N 0 1 165.192 0.794 50 0 in-vitro ACAAMN C[N@H+](CC(=O)[O-])Cc1ccccn1 4478359 342991941 /nfs/dbraw/zinc/99/19/41/342991941.db2.gz ZWHPSRPVBRXIJM-UHFFFAOYSA-N 0 1 180.207 0.598 50 0 in-vitro ACAAMN Cc1nc[nH]c1C=O 4807266 342996166 /nfs/dbraw/zinc/99/61/66/342996166.db2.gz KMWCSNCNHSEXIF-UHFFFAOYSA-N 0 1 110.116 0.531 50 0 in-vitro ACAAMN C[C@H]1CNC(C)(C)C(=O)C1 4343771 342991030 /nfs/dbraw/zinc/99/10/30/342991030.db2.gz PGAQZIHGDJNNQZ-ZCFIWIBFSA-N 0 1 141.214 0.964 50 0 ACAAMN Cc1[nH]n(C)c(=O)c1C 5375619 343001869 /nfs/dbraw/zinc/00/18/69/343001869.db2.gz CACWZFVIOGIBFP-SCSAIBSYSA-N 0 1 126.159 0.470 50 0 ACAAMN Cc1cc(NN)[nH]c2nnc(N)c1-2 5459855 343003134 /nfs/dbraw/zinc/00/31/34/343003134.db2.gz BCPYCDPJIBVREO-UHFFFAOYSA-N 0 1 178.199 0.134 50 0 ACAAMN O=C(N[C@@H]1CCC[C@H]1O)C(F)(F)F 5600405 343005511 /nfs/dbraw/zinc/00/55/11/343005511.db2.gz BEQSKKYOZUIGIP-RFZPGFLSSA-N 0 1 197.156 0.578 50 0 ACAAMN CCCCOC(=O)c1n[nH]c(N)n1 5596965 343005547 /nfs/dbraw/zinc/00/55/47/343005547.db2.gz MJNHDRLUMGNWBJ-UHFFFAOYSA-N 0 1 184.199 0.344 50 0 ACAAMN O=C(N[C@H]1CCC[C@H]1O)C(F)(F)F 5600275 343005567 /nfs/dbraw/zinc/00/55/67/343005567.db2.gz 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CCN(C(=O)CN)c1ccccc1 11956838 167125622 /nfs/dbraw/zinc/12/56/22/167125622.db2.gz HCPRSLRMSXZZEM-UHFFFAOYSA-N 0 1 178.235 0.998 50 0 ACAAMN CC[N@@H+](C)C[C@@H](C)C(=O)[O-] 19092250 167139509 /nfs/dbraw/zinc/13/95/09/167139509.db2.gz OOHPGPJGSYBRKP-ZCFIWIBFSA-N 0 1 145.202 0.659 50 0 ACAAMN CCN(C)CC(C)=O 19092858 167140025 /nfs/dbraw/zinc/14/00/25/167140025.db2.gz QLOQKEJUTSHYQM-UHFFFAOYSA-N 0 1 115.176 0.527 50 0 in-vitro ACAAMN CC[N@@H+](C)CC(=O)[O-] 19091941 167140680 /nfs/dbraw/zinc/14/06/80/167140680.db2.gz FOAINFSTWSHMPH-UHFFFAOYSA-N 0 1 117.148 0.023 50 0 in-vitro ACAAMN CC[N@@H+](C)C(C)(C)C(=O)[O-] 41855592 167140712 /nfs/dbraw/zinc/14/07/12/167140712.db2.gz RIFNXMVLGVIBJM-UHFFFAOYSA-N 0 1 145.202 0.801 50 0 biogenic,in-vitro ACAAMN CC[N@@H+](C)CCC(=O)[O-] 19092598 167142167 /nfs/dbraw/zinc/14/21/67/167142167.db2.gz LKLDBSCPCALXOE-UHFFFAOYSA-N 0 1 131.175 0.413 50 0 in-vitro ACAAMN CC[N@@H+](C)[C@@H](C)C(=O)[O-] 19092441 167144406 /nfs/dbraw/zinc/14/44/06/167144406.db2.gz 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167358932 /nfs/dbraw/zinc/35/89/32/167358932.db2.gz ICPWNTVICOHCML-NKWVEPMBSA-N 0 1 159.229 0.923 50 0 in-vitro ACAAMN CCOC(=O)[C@H](N)C1CCOCC1 95634789 167358955 /nfs/dbraw/zinc/35/89/55/167358955.db2.gz UDQUOJITDLECBI-MRVPVSSYSA-N 0 1 187.239 0.303 50 0 in-vitro ACAAMN CCOC(=O)[C@H](N)C(C)C 407036 167359185 /nfs/dbraw/zinc/35/91/85/167359185.db2.gz BQIVJVAZDJHDJF-ZCFIWIBFSA-N 0 1 145.202 0.533 50 0 in-vitro ACAAMN CCOC(=O)C(F)=C(C)O 2045795 167359194 /nfs/dbraw/zinc/35/91/94/167359194.db2.gz SHTFQLHOTAJQRJ-RXMQYKEDSA-N 0 1 148.133 0.477 50 0 in-vitro ACAAMN CCOC(=O)C1=C(O)CC(=O)C[C@@H]1C 101052810 167361364 /nfs/dbraw/zinc/36/13/64/167361364.db2.gz TZJGKEPNZDAOES-IMTBSYHQSA-N 0 1 198.218 0.734 50 0 ACAAMN CCOC(=O)[C@H]1CCOCCC1=O 95764291 167361509 /nfs/dbraw/zinc/36/15/09/167361509.db2.gz FTRZAHWLSIAJSW-ZETCQYMHSA-N 0 1 186.207 0.545 50 0 in-vitro ACAAMN CCOC(=O)[C@H]1CCCN1 2556651 167361706 /nfs/dbraw/zinc/36/17/06/167361706.db2.gz QPNJHVDIRZNKOX-ZCFIWIBFSA-N 0 1 143.186 0.302 50 0 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144.565 0.416 50 0 in-vitro ACAAMN NS(=O)(=O)c1ccc(O)c(F)c1 83137892 169240781 /nfs/dbraw/zinc/24/07/81/169240781.db2.gz PLRUFMILEHPVPP-UHFFFAOYSA-N 0 1 191.183 0.179 50 0 in-vitro ACAAMN NS(=O)(=O)c1cc(F)ccc1O 39054076 169241065 /nfs/dbraw/zinc/24/10/65/169241065.db2.gz BDKFWYFSEGBWHJ-UHFFFAOYSA-N 0 1 191.183 0.179 50 0 ACAAMN [NH3+][C@@H](C(=O)[O-])c1ccco1 5063824 169241516 /nfs/dbraw/zinc/24/15/16/169241516.db2.gz DYFYPSCJKBYYNK-RXMQYKEDSA-N 0 1 141.126 0.364 50 0 ACAAMN N[C@@H](C(=O)NC1CC1)c1ccccc1 19508647 169242275 /nfs/dbraw/zinc/24/22/75/169242275.db2.gz YDRKYIIUDYQOHZ-SNVBAGLBSA-N 0 1 190.246 0.965 50 0 ACAAMN NS(=O)(=O)c1ccccc1O 32296849 169242346 /nfs/dbraw/zinc/24/23/46/169242346.db2.gz MOXDGMSQFFMNHA-UHFFFAOYSA-N 0 1 173.193 0.040 50 0 in-vitro ACAAMN [NH3+][C@@H](CNCc1ccccc1)C(=O)[O-] 19943144 169244725 /nfs/dbraw/zinc/24/47/25/169244725.db2.gz GBGMJYPWCZYLAW-VIFPVBQESA-N 0 1 194.234 0.188 50 0 ACAAMN N[C@@H](CCO)c1ccco1 44197893 169245152 /nfs/dbraw/zinc/24/51/52/169245152.db2.gz UCEDMXFZQPQWEQ-LURJTMIESA-N 0 1 141.170 0.662 50 0 in-vitro ACAAMN N[C@@H](CO)c1nc2ccccc2[nH]1 19403050 169245433 /nfs/dbraw/zinc/24/54/33/169245433.db2.gz ZLKMHBJACFTDJS-LURJTMIESA-N 0 1 177.207 0.555 50 0 ACAAMN N[C@@H](CO)c1ncc(F)cc1F 85224049 169245473 /nfs/dbraw/zinc/24/54/73/169245473.db2.gz AMGQRACZJQQGIM-LURJTMIESA-N 0 1 174.150 0.352 50 0 ACAAMN N[C@@H](CO)c1cscn1 82409201 169246254 /nfs/dbraw/zinc/24/62/54/169246254.db2.gz UEOYKJSIIHRAIQ-BYPYZUCNSA-N 0 1 144.199 0.135 50 0 ACAAMN N[C@@H](CO)c1ccc(F)cn1 40435132 169246583 /nfs/dbraw/zinc/24/65/83/169246583.db2.gz KVIOOLOPFBRQCT-LURJTMIESA-N 0 1 156.160 0.213 50 0 ACAAMN N[C@@H](CO)c1ccco1 34518809 169246858 /nfs/dbraw/zinc/24/68/58/169246858.db2.gz LRKBGEPUMHLXRV-YFKPBYRVSA-N 0 1 127.143 0.272 50 0 ACAAMN N[C@@H]1C(=O)NCc2ccccc21 82046676 169248986 /nfs/dbraw/zinc/24/89/86/169248986.db2.gz PRVYXGQGPCTVJF-QMMMGPOBSA-N 0 1 162.192 0.316 50 0 ACAAMN N[C@@H](c1ncccn1)C1CC1 17787192 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139.158 0.479 50 0 ACAAMN N[C@H]1CCC1(F)F 57219012 169270537 /nfs/dbraw/zinc/27/05/37/169270537.db2.gz UHJMTZCOQFSWEC-VKHMYHEASA-N 0 1 107.103 0.743 50 0 ACAAMN N[C@H]1C(=O)NCc2ccccc21 82046675 169270985 /nfs/dbraw/zinc/27/09/85/169270985.db2.gz PRVYXGQGPCTVJF-MRVPVSSYSA-N 0 1 162.192 0.316 50 0 ACAAMN [NH3+][C@H]1CCCc2cn[nH]c21 78206508 169273955 /nfs/dbraw/zinc/27/39/55/169273955.db2.gz WOALOICTMCSWHN-LURJTMIESA-N 0 1 137.186 0.746 50 0 in-vitro ACAAMN N[C@H]1CCCn2cnnc21 72206519 169274607 /nfs/dbraw/zinc/27/46/07/169274607.db2.gz ZMBQWCQPPNIAJC-YFKPBYRVSA-N 0 1 138.174 0.072 50 0 in-vitro ACAAMN N[C@H]1CN(c2ccccc2)C1=O 45823769 169276641 /nfs/dbraw/zinc/27/66/41/169276641.db2.gz YUJJTFVMOLATBS-QMMMGPOBSA-N 0 1 162.192 0.361 50 0 in-vitro ACAAMN N[C@H]1CCc2cnccc2C1=O 39136941 169276665 /nfs/dbraw/zinc/27/66/65/169276665.db2.gz UNMBBQJTPLHCFQ-QMMMGPOBSA-N 0 1 162.192 0.538 50 0 ACAAMN N[C@H]1CN(c2ccc(F)cc2)C1=O 95347873 169276723 /nfs/dbraw/zinc/27/67/23/169276723.db2.gz NTMNEOFXAHDHEC-QMMMGPOBSA-N 0 1 180.182 0.500 50 0 in-vitro ACAAMN N[C@H]1CS(=O)(=O)Cc2ccccc21 89222864 169277172 /nfs/dbraw/zinc/27/71/72/169277172.db2.gz NQQQZIIUCBAOSL-VIFPVBQESA-N 0 1 197.259 0.615 50 0 in-vitro ACAAMN N[C@H]1C[NH2+]Cc2ccccc21 20971897 169277653 /nfs/dbraw/zinc/27/76/53/169277653.db2.gz NMDRYJXTOWQUBS-VIFPVBQESA-N 0 1 148.209 0.790 50 0 ACAAMN N[C@H]1Cc2ccccc2C1=O 57935288 169279464 /nfs/dbraw/zinc/27/94/64/169279464.db2.gz MFWNULQJIPYQAD-QMMMGPOBSA-N 0 1 147.177 0.753 50 0 in-vitro ACAAMN N[C@H]1Cc2ccccc2NC1=O 12377413 169279630 /nfs/dbraw/zinc/27/96/30/169279630.db2.gz ANZIRVOGVJLJHE-ZETCQYMHSA-N 0 1 162.192 0.509 50 0 in-vitro ACAAMN Nc1cc(=O)[n-]c(C2([NH3+])CCCC2)n1 71859357 169283875 /nfs/dbraw/zinc/28/38/75/169283875.db2.gz XJQHOKYYDLMVTI-UHFFFAOYSA-N 0 1 194.238 0.080 50 0 ACAAMN Nc1cc(=S)[nH]c(N)n1 2141058 169285254 /nfs/dbraw/zinc/28/52/54/169285254.db2.gz SOUUDGAWOJKDRN-UHFFFAOYSA-N 0 1 142.187 0.304 50 0 in-vitro ACAAMN Nc1cc(Cl)cc(N)n1 31628190 169286443 /nfs/dbraw/zinc/28/64/43/169286443.db2.gz QUCTYZZZALATJO-UHFFFAOYSA-N 0 1 143.577 0.899 50 0 in-vitro ACAAMN Nc1cc(Cl)n[nH]1 82164414 169286616 /nfs/dbraw/zinc/28/66/16/169286616.db2.gz HLMGWUFWDSUGRU-UHFFFAOYSA-N 0 1 117.539 0.645 50 0 ACAAMN Nc1cc(N2CCCC2)[nH]n1 39080315 169287012 /nfs/dbraw/zinc/28/70/12/169287012.db2.gz HPXYJYSRMZFPAT-UHFFFAOYSA-N 0 1 152.201 0.592 50 0 in-vitro ACAAMN Nc1cc(O)cc2[nH]ncc12 14983074 169287082 /nfs/dbraw/zinc/28/70/82/169287082.db2.gz QIKPXCHEVOFCJM-UHFFFAOYSA-N 0 1 149.153 0.851 50 0 ACAAMN Nc1cc(=O)cc2[nH][nH]cc1-2 14983074 169287084 /nfs/dbraw/zinc/28/70/84/169287084.db2.gz QIKPXCHEVOFCJM-UHFFFAOYSA-N 0 1 149.153 0.851 50 0 ACAAMN Nc1cc(=O)[nH]c(Cl)n1 39053153 169287145 /nfs/dbraw/zinc/28/71/45/169287145.db2.gz CZOBFXHVXPTWPT-UHFFFAOYSA-N 0 1 145.549 0.418 50 0 in-vitro ACAAMN Nc1cc2cn[nH]c2cc1N 7026651 169288701 /nfs/dbraw/zinc/28/87/01/169288701.db2.gz QJPUNSUXMNSPCN-UHFFFAOYSA-N 0 1 148.169 0.727 50 0 in-vitro ACAAMN Nc1cc2c(cn1)OCCO2 238625885 169289275 /nfs/dbraw/zinc/28/92/75/169289275.db2.gz COLBAQULYZQSND-UHFFFAOYSA-N 0 1 152.153 0.435 50 0 in-vitro ACAAMN Nc1cc2[nH]c[nH+]c2cc1C(=O)[O-] 45820972 169289351 /nfs/dbraw/zinc/28/93/51/169289351.db2.gz ARUKNYKTXCZOHF-UHFFFAOYSA-N 0 1 177.163 0.843 50 0 ACAAMN Nc1ccc(-c2n[nH]c(=O)o2)cc1 1717609 169289610 /nfs/dbraw/zinc/28/96/10/169289610.db2.gz XYEUOVMKEQAHOS-UHFFFAOYSA-N 0 1 177.163 0.612 50 0 in-vitro ACAAMN Nc1ccc2c(c1)nnn2O 3096055 169294998 /nfs/dbraw/zinc/29/49/98/169294998.db2.gz GZOKHDUCLASGDC-UHFFFAOYSA-N 0 1 150.141 0.251 50 0 ACAAMN Nc1ccc2nccn2c1 18555973 169295427 /nfs/dbraw/zinc/29/54/27/169295427.db2.gz FBEUDMIHYYXAJG-UHFFFAOYSA-N 0 1 133.154 0.917 50 0 in-vitro ACAAMN Nc1ccc2cncn2c1 18555953 169295432 /nfs/dbraw/zinc/29/54/32/169295432.db2.gz MAQRZYJEPIQSFZ-UHFFFAOYSA-N 0 1 133.154 0.917 50 0 ACAAMN Nc1ccc2nn[nH]c2c1 19626986 169295758 /nfs/dbraw/zinc/29/57/58/169295758.db2.gz XSFHICWNEBCMNN-UHFFFAOYSA-N 0 1 134.142 0.540 50 0 in-vitro ACAAMN Nc1ccc2[nH+]c(C(=O)[O-])cn2c1 91692487 169295853 /nfs/dbraw/zinc/29/58/53/169295853.db2.gz DOZRRDMNSHDPHW-UHFFFAOYSA-N 0 1 177.163 0.615 50 0 ACAAMN Nc1ccc2nc(CO)[nH]c2c1 6493922 169295968 /nfs/dbraw/zinc/29/59/68/169295968.db2.gz AVKZEQGMZMYWRR-UHFFFAOYSA-N 0 1 163.180 0.637 50 0 in-vitro ACAAMN Nc1ccc2nc[nH]c2n1 18544386 169296157 /nfs/dbraw/zinc/29/61/57/169296157.db2.gz WEJDQDKMUXUQJJ-UHFFFAOYSA-N 0 1 134.142 0.540 50 0 in-vitro ACAAMN Nc1cccc2[nH]nnc12 372332 169297549 /nfs/dbraw/zinc/29/75/49/169297549.db2.gz ZDWPBMJZDNXTPG-UHFFFAOYSA-N 0 1 134.142 0.540 50 0 in-vitro ACAAMN Nc1cccc2c1CN(CCO)C2 11730927 169297696 /nfs/dbraw/zinc/29/76/96/169297696.db2.gz GKOMZICLRGUPCW-UHFFFAOYSA-N 0 1 178.235 0.577 50 0 in-vitro ACAAMN Nc1cccc2cncn12 98179705 169297710 /nfs/dbraw/zinc/29/77/10/169297710.db2.gz QQSATNYMMQZPGR-UHFFFAOYSA-N 0 1 133.154 0.917 50 0 in-vitro ACAAMN Nc1ccn(-c2ccncc2)n1 40516785 169299198 /nfs/dbraw/zinc/29/91/98/169299198.db2.gz MLFSNFJRILWAGF-UHFFFAOYSA-N 0 1 160.180 0.850 50 0 in-vitro ACAAMN Nc1cccn2cncc12 39078013 169299211 /nfs/dbraw/zinc/29/92/11/169299211.db2.gz INLFZTRHTAKIMI-UHFFFAOYSA-N 0 1 133.154 0.917 50 0 ACAAMN Nc1cccnc1N 19074690 169299253 /nfs/dbraw/zinc/29/92/53/169299253.db2.gz ZZYXNRREDYWPLN-UHFFFAOYSA-N 0 1 109.132 0.246 50 0 in-vitro ACAAMN Nc1cccn2cc(C(=O)[O-])[nH+]c12 40447988 169299353 /nfs/dbraw/zinc/29/93/53/169299353.db2.gz OAJBBKUXYOZAPH-UHFFFAOYSA-N 0 1 177.163 0.615 50 0 ACAAMN Nc1ccnn1-c1ccncc1 35779358 169300508 /nfs/dbraw/zinc/30/05/08/169300508.db2.gz DLTALKKLSLUOPY-UHFFFAOYSA-N 0 1 160.180 0.850 50 0 in-vitro ACAAMN Nc1ccnc2[nH]cnc12 1696773 169300524 /nfs/dbraw/zinc/30/05/24/169300524.db2.gz WVUMWAQTSDFVGS-UHFFFAOYSA-N 0 1 134.142 0.540 50 0 in-vitro ACAAMN Nc1ccncc1C=O 1495001 169300908 /nfs/dbraw/zinc/30/09/08/169300908.db2.gz GTPZHMGXKZIHKW-UHFFFAOYSA-N 0 1 122.127 0.476 50 0 in-vitro ACAAMN Nc1cnc2ccccn12 5386220 169301709 /nfs/dbraw/zinc/30/17/09/169301709.db2.gz RTOFMMILZZGGNS-UHFFFAOYSA-N 0 1 133.154 0.917 50 0 in-vitro ACAAMN Nc1cncc(Cl)c1N 39325636 169302505 /nfs/dbraw/zinc/30/25/05/169302505.db2.gz MRKXLZNVFZMVML-UHFFFAOYSA-N 0 1 143.577 0.899 50 0 in-vitro ACAAMN Nc1cnn(-c2ccncc2)c1 31560699 169302555 /nfs/dbraw/zinc/30/25/55/169302555.db2.gz GNJNONLBGNMHGV-UHFFFAOYSA-N 0 1 160.180 0.850 50 0 in-vitro ACAAMN Nc1cnccc1-n1ccnn1 225571653 169302566 /nfs/dbraw/zinc/30/25/66/169302566.db2.gz FXHAULYRUGTLES-UHFFFAOYSA-N 0 1 161.168 0.245 50 0 ACAAMN Nc1cnccc1-n1cccn1 20370482 169302946 /nfs/dbraw/zinc/30/29/46/169302946.db2.gz OFDKULOZRHMIAO-UHFFFAOYSA-N 0 1 160.180 0.850 50 0 in-vitro ACAAMN Nc1n[nH]c2cnccc12 25924163 169303292 /nfs/dbraw/zinc/30/32/92/169303292.db2.gz LGZRIKTZAOPKET-UHFFFAOYSA-N 0 1 134.142 0.540 50 0 in-vitro ACAAMN Nc1[nH]nc2ncccc12 168464 169303304 /nfs/dbraw/zinc/30/33/04/169303304.db2.gz LUAQTQAFUORQHV-UHFFFAOYSA-N 0 1 134.142 0.540 50 0 in-vitro ACAAMN Nc1n[nH]c(NCc2ccccc2)n1 8728991 169303653 /nfs/dbraw/zinc/30/36/53/169303653.db2.gz STKMUWKEILTMII-UHFFFAOYSA-N 0 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164.212 0.520 50 0 ACAAMN Nc1[nH+]cc(C(=O)[O-])c2cc[nH]c12 89212976 169307513 /nfs/dbraw/zinc/30/75/13/169307513.db2.gz CXNLUOLXWHNQHM-UHFFFAOYSA-N 0 1 177.163 0.843 50 0 ACAAMN Nc1ncc(Cl)c(=O)[nH]1 39052796 169307552 /nfs/dbraw/zinc/30/75/52/169307552.db2.gz GOCAKGMHAFDMNQ-UHFFFAOYSA-N 0 1 145.549 0.006 50 0 in-vitro ACAAMN Nc1nc2[nH]cnc2c(=S)[nH]1 6382803 169307669 /nfs/dbraw/zinc/30/76/69/169307669.db2.gz WYWHKKSPHMUBEB-UHFFFAOYSA-N 0 1 167.197 0.598 50 0 fda ACAAMN Nc1nc[nH]c(=O)c1Br 18153660 169307940 /nfs/dbraw/zinc/30/79/40/169307940.db2.gz HZDFWPAVCWGZPV-UHFFFAOYSA-N 0 1 190.000 0.115 50 0 ACAAMN Nc1[nH+]cc(C(=O)[O-])cc1O 40165650 169308019 /nfs/dbraw/zinc/30/80/19/169308019.db2.gz IMRUQBOWLPRJGN-UHFFFAOYSA-N 0 1 154.125 0.068 50 0 ACAAMN Nc1ncc(Br)c(=O)[nH]1 16698778 169308105 /nfs/dbraw/zinc/30/81/05/169308105.db2.gz PDLZQTZTKDRRAP-UHFFFAOYSA-N 0 1 190.000 0.115 50 0 in-vitro ACAAMN Nc1nc[nH]c(=O)c1Cl 39052274 169308192 /nfs/dbraw/zinc/30/81/92/169308192.db2.gz 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/nfs/dbraw/zinc/31/06/84/169310684.db2.gz IPNDDECEUVZBTN-YFKPBYRVSA-N 0 1 184.268 0.935 50 0 in-vitro ACAAMN Nc1nnc([C@H]2CCCCN2)s1 2533977 169311424 /nfs/dbraw/zinc/31/14/24/169311424.db2.gz IPNDDECEUVZBTN-RXMQYKEDSA-N 0 1 184.268 0.935 50 0 in-vitro ACAAMN Nn1c(=S)[nH]c2ccccc2c1=O 18244317 169312696 /nfs/dbraw/zinc/31/26/96/169312696.db2.gz FRPVOZIFQMSLTJ-UHFFFAOYSA-N 0 1 193.231 0.773 50 0 ACAAMN Nn1c(C(F)(F)F)n[nH]c1=S 5124989 169312792 /nfs/dbraw/zinc/31/27/92/169312792.db2.gz CTUZXHZTENNONS-UHFFFAOYSA-N 0 1 184.146 0.299 50 0 in-vitro ACAAMN Nn1c(=S)[nH]c2sccc2c1=O 38951084 169312891 /nfs/dbraw/zinc/31/28/91/169312891.db2.gz FCSOFUMBAJHQPS-UHFFFAOYSA-N 0 1 199.260 0.834 50 0 ACAAMN Nn1c(=S)[nH]c2ccsc2c1=O 384266 169312985 /nfs/dbraw/zinc/31/29/85/169312985.db2.gz HLOBUTVTVXKFNC-UHFFFAOYSA-N 0 1 199.260 0.834 50 0 ACAAMN O=C(C1CCCC1)N1CCNCC1 20281575 169316884 /nfs/dbraw/zinc/31/68/84/169316884.db2.gz CJQGSTFFFNJNMC-UHFFFAOYSA-N 0 1 182.267 0.608 50 0 in-vitro ACAAMN 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BFMMTUZSEYHRNP-ZCFIWIBFSA-N 0 1 154.217 0.879 50 0 in-vitro ACAAMN CC(C)n1cnnc1[C@H](C)N 15080801 343041537 /nfs/dbraw/zinc/04/15/37/343041537.db2.gz BFMMTUZSEYHRNP-LURJTMIESA-N 0 1 154.217 0.879 50 0 in-vitro ACAAMN Cc1cc(C)nc(CN)n1 15635402 343042172 /nfs/dbraw/zinc/04/21/72/343042172.db2.gz JBZOSEGGQJXUQN-UHFFFAOYSA-N 0 1 137.186 0.552 50 0 in-vitro ACAAMN CC(C)[N@H+]1CC[C@@H](C(=O)[O-])C1 15635622 343042527 /nfs/dbraw/zinc/04/25/27/343042527.db2.gz OIBRWNMZOQFCTH-SSDOTTSWSA-N 0 1 157.213 0.801 50 0 ACAAMN CC(C)c1noc([C@@H]2C[C@@H](O)CN2)n1 15674769 343042659 /nfs/dbraw/zinc/04/26/59/343042659.db2.gz UHVLXRZCDLJRHO-RQJHMYQMSA-N 0 1 197.238 0.588 50 0 biogenic,in-vitro ACAAMN CCc1nc[nH]c(=O)c1F 16158677 343043556 /nfs/dbraw/zinc/04/35/56/343043556.db2.gz ZEMRCKIJEFNNCO-UHFFFAOYSA-N 0 1 142.133 0.471 50 0 in-vitro ACAAMN Cc1[nH]n2cnnc2c(=O)c1Cl 16249301 343043722 /nfs/dbraw/zinc/04/37/22/343043722.db2.gz PXDUYGFGEAAYNT-UHFFFAOYSA-N 0 1 184.586 0.792 50 0 ACAAMN 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QUXLCYFNVNNRBE-UHFFFAOYSA-N 0 1 108.144 0.972 50 0 in-vitro ACAAMN C[N@@H+](CC(=O)[O-])Cc1ccncc1 19088321 343049493 /nfs/dbraw/zinc/04/94/93/343049493.db2.gz WWHDOMCGMCEFJO-UHFFFAOYSA-N 0 1 180.207 0.598 50 0 ACAAMN Cc1[nH+]ccn1[C@@H](C)C(=O)[O-] 19090192 343049671 /nfs/dbraw/zinc/04/96/71/343049671.db2.gz ZXVMXMYFWOQFOM-YFKPBYRVSA-N 0 1 154.169 0.837 50 0 in-vitro ACAAMN Cc1[nH+]ccn1[C@H](C)C(=O)[O-] 19090196 343049867 /nfs/dbraw/zinc/04/98/67/343049867.db2.gz ZXVMXMYFWOQFOM-RXMQYKEDSA-N 0 1 154.169 0.837 50 0 in-vitro ACAAMN CC(C)[N@H+]1CCO[C@H](CC(=O)[O-])C1 19091361 343050116 /nfs/dbraw/zinc/05/01/16/343050116.db2.gz ROJYKBWAOQGTHB-MRVPVSSYSA-N 0 1 187.239 0.570 50 0 ACAAMN CC(C)[N@H+]1CCO[C@@H](CC(=O)[O-])C1 19091358 343050226 /nfs/dbraw/zinc/05/02/26/343050226.db2.gz ROJYKBWAOQGTHB-QMMMGPOBSA-N 0 1 187.239 0.570 50 0 ACAAMN C[C@H](CCO)N1CCOCC1 19092366 343050593 /nfs/dbraw/zinc/05/05/93/343050593.db2.gz SKNVZWRSIWZAAB-MRVPVSSYSA-N 0 1 159.229 0.090 50 0 in-vitro ACAAMN CC(C)[N@@H+](C)CC(=O)[O-] 19092497 343050709 /nfs/dbraw/zinc/05/07/09/343050709.db2.gz RMLIHPQMHVOHNZ-UHFFFAOYSA-N 0 1 131.175 0.411 50 0 in-vitro ACAAMN CC[C@H](C(=O)[O-])[N@@H+](C)CC 19092809 343050752 /nfs/dbraw/zinc/05/07/52/343050752.db2.gz ACCMUEPRBWHEEZ-ZCFIWIBFSA-N 0 1 145.202 0.801 50 0 in-vitro ACAAMN CCn1ncnc1[C@@H](C)N 19092195 343050787 /nfs/dbraw/zinc/05/07/87/343050787.db2.gz BSQRPRIGWJTGNY-RXMQYKEDSA-N 0 1 140.190 0.318 50 0 in-vitro ACAAMN CCn1ncnc1[C@H](C)N 19092199 343050816 /nfs/dbraw/zinc/05/08/16/343050816.db2.gz BSQRPRIGWJTGNY-YFKPBYRVSA-N 0 1 140.190 0.318 50 0 in-vitro ACAAMN CC(C)[N@@H+](C)CCC(=O)[O-] 19092838 343050907 /nfs/dbraw/zinc/05/09/07/343050907.db2.gz ZOGOTIIKBRFGIO-UHFFFAOYSA-N 0 1 145.202 0.801 50 0 ACAAMN CCCC(=O)N1CCNCC1 19271102 343052714 /nfs/dbraw/zinc/05/27/14/343052714.db2.gz OGQQJMSDOICEAR-UHFFFAOYSA-N 0 1 156.229 0.218 50 0 ACAAMN CCC(CC)C(=O)N1CCNCC1 19402078 343054607 /nfs/dbraw/zinc/05/46/07/343054607.db2.gz YKMRHHWSGTTYBC-UHFFFAOYSA-N 0 1 184.283 0.854 50 0 ACAAMN CC(C)[NH+]1CCC(N)(C(=O)[O-])CC1 19509434 343056531 /nfs/dbraw/zinc/05/65/31/343056531.db2.gz KNIHUVGGQCRUDR-UHFFFAOYSA-N 0 1 186.255 0.273 50 0 ACAAMN Cc1csc(NC(=O)CN)n1 19506196 343056724 /nfs/dbraw/zinc/05/67/24/343056724.db2.gz VSZWAWRXWNJTGP-UHFFFAOYSA-N 0 1 171.225 0.349 50 0 ACAAMN Cc1cc(=O)[n-]c([C@@H]2CCCC[NH2+]2)n1 19686174 343057955 /nfs/dbraw/zinc/05/79/55/343057955.db2.gz ZVXSISDULMOLLM-QMMMGPOBSA-N 0 1 193.250 0.893 50 0 ACAAMN Cc1cc(=O)[n-]c([C@H]2CCCC[NH2+]2)n1 19686176 343058006 /nfs/dbraw/zinc/05/80/06/343058006.db2.gz ZVXSISDULMOLLM-MRVPVSSYSA-N 0 1 193.250 0.893 50 0 ACAAMN Cc1[nH+]ccn1CC(=O)[O-] 19702780 343058518 /nfs/dbraw/zinc/05/85/18/343058518.db2.gz DKLNXONACKSAQI-UHFFFAOYSA-N 0 1 140.142 0.276 50 0 in-vitro ACAAMN Cc1[nH+]ccn1C[C@@H](C)C(=O)[O-] 19702105 343058574 /nfs/dbraw/zinc/05/85/74/343058574.db2.gz BJAINAMYPIMBFX-ZCFIWIBFSA-N 0 1 168.196 0.912 50 0 in-vitro ACAAMN Cc1nccc([C@H]2CNCCO2)n1 19686576 343058587 /nfs/dbraw/zinc/05/85/87/343058587.db2.gz BMQBEDLWQGNCKQ-SECBINFHSA-N 0 1 179.223 0.446 50 0 ACAAMN Cc1nc([C@@H]2CCCN2)no1 19686292 343058612 /nfs/dbraw/zinc/05/86/12/343058612.db2.gz RFIKUEFSGRDOMQ-LURJTMIESA-N 0 1 153.185 0.803 50 0 in-vitro ACAAMN Cc1[nH+]ccn1C[C@H](C)C(=O)[O-] 19702103 343058626 /nfs/dbraw/zinc/05/86/26/343058626.db2.gz BJAINAMYPIMBFX-LURJTMIESA-N 0 1 168.196 0.912 50 0 in-vitro ACAAMN Cc1nc([C@H]2CCCN2)no1 19686294 343058700 /nfs/dbraw/zinc/05/87/00/343058700.db2.gz RFIKUEFSGRDOMQ-ZCFIWIBFSA-N 0 1 153.185 0.803 50 0 in-vitro ACAAMN CCc1[nH+]ccn1CC(=O)[O-] 19735632 343059632 /nfs/dbraw/zinc/05/96/32/343059632.db2.gz QIBUBNNYBJRUAV-UHFFFAOYSA-N 0 1 154.169 0.530 50 0 in-vitro ACAAMN CNC(=O)CCNCc1ccco1 19736986 343059635 /nfs/dbraw/zinc/05/96/35/343059635.db2.gz QYBZRIWMLGYRHB-UHFFFAOYSA-N 0 1 182.223 0.505 50 0 ACAAMN Cc1[nH]nc(-n2ccnc2)c1N 19737405 343060073 /nfs/dbraw/zinc/06/00/73/343060073.db2.gz JNKUJBTVENGRTR-UHFFFAOYSA-N 0 1 163.184 0.486 50 0 ACAAMN CN1CCN(Cc2cccnc2)CC1 19810227 343060842 /nfs/dbraw/zinc/06/08/42/343060842.db2.gz ZKLUNOGQZQZPGA-UHFFFAOYSA-N 0 1 191.278 0.829 50 0 ACAAMN CC(C)NC(=O)N1CCNCC1 19815526 343061569 /nfs/dbraw/zinc/06/15/69/343061569.db2.gz JJRVDRJMXJJPDM-UHFFFAOYSA-N 0 1 171.244 0.010 50 0 in-vitro ACAAMN C[P@](=O)([O-])CCC[NH3+] 20028798 343065982 /nfs/dbraw/zinc/06/59/82/343065982.db2.gz NHVRIDDXGZPJTJ-UHFFFAOYSA-N 0 1 137.119 0.235 50 0 in-vivo ACAAMN CN(C)C(=O)CNCc1ccccc1 20038296 343066243 /nfs/dbraw/zinc/06/62/43/343066243.db2.gz FLQLXQKNQHVNDZ-UHFFFAOYSA-N 0 1 192.262 0.864 50 0 ACAAMN CNC(=O)CNCc1ccccc1 20038338 343066291 /nfs/dbraw/zinc/06/62/91/343066291.db2.gz DIVDOIBIQCYJML-UHFFFAOYSA-N 0 1 178.235 0.522 50 0 ACAAMN CC(C)Cc1c(O)[nH]c(=O)[nH]c1=O 20103296 343067769 /nfs/dbraw/zinc/06/77/69/343067769.db2.gz QYYLHHNECWBHCD-UHFFFAOYSA-N 0 1 184.195 0.380 50 0 ACAAMN Cc1cc(C(=O)N2CCNCC2)on1 20248613 343070004 /nfs/dbraw/zinc/07/00/04/343070004.db2.gz SATHFFVJBZFYBM-UHFFFAOYSA-N 0 1 195.222 0.028 50 0 ACAAMN Cc1ccc(C(=O)N2CCNCC2)o1 20248621 343070096 /nfs/dbraw/zinc/07/00/96/343070096.db2.gz ABYZLSXCMLRWPK-UHFFFAOYSA-N 0 1 194.234 0.633 50 0 in-vitro ACAAMN Cc1[nH]c(C(=O)[O-])[nH+]c1C 20272724 343070884 /nfs/dbraw/zinc/07/08/84/343070884.db2.gz GXHDGDMHQVCBDE-UHFFFAOYSA-N 0 1 140.142 0.725 50 0 ACAAMN C[C@H](N)C(=O)C(F)(F)F 20285517 343071038 /nfs/dbraw/zinc/07/10/38/343071038.db2.gz XDSRRWBHHSHTGP-REOHCLBHSA-N 0 1 141.092 0.465 50 0 ACAAMN C[C@H]1C[C@@H]1C(=O)N1CCNCC1 20284249 343071076 /nfs/dbraw/zinc/07/10/76/343071076.db2.gz SMLHLXHCIJUNJT-YUMQZZPRSA-N 0 1 168.240 0.074 50 0 in-vitro ACAAMN C[C@H]1C[C@H]1C(=O)N1CCNCC1 20284255 343071200 /nfs/dbraw/zinc/07/12/00/343071200.db2.gz SMLHLXHCIJUNJT-JGVFFNPUSA-N 0 1 168.240 0.074 50 0 in-vitro ACAAMN C[N@H+]1CC[C@@](C)(C(=O)[O-])C1 20418174 343072680 /nfs/dbraw/zinc/07/26/80/343072680.db2.gz NQIXAABODWHHFU-SSDOTTSWSA-N 0 1 143.186 0.413 50 0 in-vitro ACAAMN C[N@H+]1CC[C@](C)(C(=O)[O-])C1 20418177 343072892 /nfs/dbraw/zinc/07/28/92/343072892.db2.gz NQIXAABODWHHFU-ZETCQYMHSA-N 0 1 143.186 0.413 50 0 in-vitro ACAAMN C[C@H](N)c1ccno1 20417860 343072928 /nfs/dbraw/zinc/07/29/28/343072928.db2.gz NEUUDZFNGAFNIO-BYPYZUCNSA-N 0 1 112.132 0.694 50 0 in-vitro ACAAMN C[C@H](N)c1cnco1 20417896 343072944 /nfs/dbraw/zinc/07/29/44/343072944.db2.gz GOADWLCEMFNDHJ-BYPYZUCNSA-N 0 1 112.132 0.694 50 0 in-vitro ACAAMN C[N@H+]1CC[C@H](CC(=O)[O-])C1 20438834 343073196 /nfs/dbraw/zinc/07/31/96/343073196.db2.gz GXZULSXLGWEQFS-ZCFIWIBFSA-N 0 1 143.186 0.413 50 0 in-vitro ACAAMN CN(C)Cc1csc(CN)n1 20439916 343073422 /nfs/dbraw/zinc/07/34/22/343073422.db2.gz GNBOXFIXAMQUFL-UHFFFAOYSA-N 0 1 171.269 0.663 50 0 ACAAMN Cc1n[nH]c2c1CNC2 20441128 343073432 /nfs/dbraw/zinc/07/34/32/343073432.db2.gz BRIYFUKTRQTBLR-UHFFFAOYSA-N 0 1 123.159 0.321 50 0 in-vitro ACAAMN C[N@H+]1CC[C@@H](CC(=O)[O-])C1 20438831 343073467 /nfs/dbraw/zinc/07/34/67/343073467.db2.gz GXZULSXLGWEQFS-LURJTMIESA-N 0 1 143.186 0.413 50 0 in-vitro ACAAMN C[C@](N)(C(N)=O)c1ccccc1 20506669 343073970 /nfs/dbraw/zinc/07/39/70/343073970.db2.gz HGKUPDZBTAQFGJ-SECBINFHSA-N 0 1 164.208 0.346 50 0 in-vitro ACAAMN CC(C)[C@@H](C(=O)[O-])[NH+]1CCOCC1 21058524 343075146 /nfs/dbraw/zinc/07/51/46/343075146.db2.gz OPLWEDUAHFKFOR-QMMMGPOBSA-N 0 1 187.239 0.428 50 0 biogenic ACAAMN CC(C)[C@H](C(=O)[O-])[NH+]1CCOCC1 21058520 343075266 /nfs/dbraw/zinc/07/52/66/343075266.db2.gz OPLWEDUAHFKFOR-MRVPVSSYSA-N 0 1 187.239 0.428 50 0 biogenic ACAAMN C[N@H+]1CCc2[nH]nc(C(=O)[O-])c2C1 21952946 343076038 /nfs/dbraw/zinc/07/60/38/343076038.db2.gz GJMHCCXFOSICSE-UHFFFAOYSA-N 0 1 181.195 0.096 50 0 ACAAMN Cc1cnc(N)c(O)c1 21981859 343076710 /nfs/dbraw/zinc/07/67/10/343076710.db2.gz NZCYFNHOHNHFBF-UHFFFAOYSA-N 0 1 124.143 0.678 50 0 ACAAMN CC1(C)N[C@H]2CCCC[C@H]2NC1=O 22173958 343080173 /nfs/dbraw/zinc/08/01/73/343080173.db2.gz WCIJYVHCHODWEJ-SFYZADRCSA-N 0 1 182.267 0.796 50 0 in-vitro ACAAMN CC1(C)N[C@H]2CCCC[C@@H]2NC1=O 22173952 343080221 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/nfs/dbraw/zinc/09/71/31/343097131.db2.gz URPHLHADYVVAIF-UHFFFAOYSA-N 0 1 198.247 0.829 50 0 in-vitro ACAAMN Cc1cc(=O)nc2[nH]cnn12 32107546 343097840 /nfs/dbraw/zinc/09/78/40/343097840.db2.gz BOPVGQUDDIEQAO-UHFFFAOYSA-N 0 1 150.141 0.138 50 0 ACAAMN Cc1nc(C2(N)CCC2)no1 32627543 343102587 /nfs/dbraw/zinc/10/25/87/343102587.db2.gz SHJPGPOPDVKKDN-UHFFFAOYSA-N 0 1 153.185 0.716 50 0 in-vitro ACAAMN CNC(=O)c1ccc2n1CCN[C@H]2C 32626981 343102632 /nfs/dbraw/zinc/10/26/32/343102632.db2.gz OYRGMQSSJKXOSC-ZETCQYMHSA-N 0 1 193.250 0.512 50 0 ACAAMN CNC(=O)c1ccc2n1CCN[C@@H]2C 32626979 343102661 /nfs/dbraw/zinc/10/26/61/343102661.db2.gz OYRGMQSSJKXOSC-SSDOTTSWSA-N 0 1 193.250 0.512 50 0 ACAAMN CC(C)N1CCN(C(=O)C2CC2)CC1 32751461 343103694 /nfs/dbraw/zinc/10/36/94/343103694.db2.gz OARKNVRLIOOPCK-UHFFFAOYSA-N 0 1 196.294 0.949 50 0 ACAAMN Cc1nc(N(C)C)c(Cl)c(=O)[nH]1 32911353 343103795 /nfs/dbraw/zinc/10/37/95/343103795.db2.gz VNTUIOFVQNTWQJ-UHFFFAOYSA-N 0 1 187.630 0.798 50 0 ACAAMN CNC(=O)c1ccc(CN)o1 33414619 343104654 /nfs/dbraw/zinc/10/46/54/343104654.db2.gz FGDPZSJGKXOHEM-UHFFFAOYSA-N 0 1 154.169 0.098 50 0 ACAAMN Cc1cc2n(n1)CCNC2 33414688 343104709 /nfs/dbraw/zinc/10/47/09/343104709.db2.gz FWAIOFFELQKIOL-UHFFFAOYSA-N 0 1 137.186 0.295 50 0 ACAAMN Cc1[nH]c(C)c(C(=O)[O-])[nH+]1 34123137 343111392 /nfs/dbraw/zinc/11/13/92/343111392.db2.gz QVXKYDAPVGBFJJ-UHFFFAOYSA-N 0 1 140.142 0.725 50 0 in-vitro ACAAMN C=CC[C@@]1(C(=O)OC)CCCN1 34199711 343113417 /nfs/dbraw/zinc/11/34/17/343113417.db2.gz GILOYDZWVWEQQY-VIFPVBQESA-N 0 1 169.224 0.858 50 0 ACAAMN CC(C)OC(=O)[C@@H](N)C(C)C 34242095 343114585 /nfs/dbraw/zinc/11/45/85/343114585.db2.gz GJJLNXZGOBJOFF-ZETCQYMHSA-N 0 1 159.229 0.921 50 0 ACAAMN C[C@H](O)CCN1CCOCC1 34318741 343116365 /nfs/dbraw/zinc/11/63/65/343116365.db2.gz RHBZAIRQNOBTNS-QMMMGPOBSA-N 0 1 159.229 0.090 50 0 in-vitro ACAAMN C[C@]1(N)CC1(F)F 34347236 343116958 /nfs/dbraw/zinc/11/69/58/343116958.db2.gz WZJVQMNCLMJULR-VKHMYHEASA-N 0 1 107.103 0.743 50 0 in-vitro ACAAMN 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165.192 0.794 50 0 ACAAMN CNC(=O)[C@@H]1Cc2ccccc2CN1 34933811 343126064 /nfs/dbraw/zinc/12/60/64/343126064.db2.gz FPGCNHBNSLPKMJ-JTQLQIEISA-N 0 1 190.246 0.447 50 0 ACAAMN CCc1nc(C)n[nH]1 34978978 343127074 /nfs/dbraw/zinc/12/70/74/343127074.db2.gz GTLYEWOHOZSGGN-UHFFFAOYSA-N 0 1 111.148 0.676 50 0 in-vitro ACAAMN Cc1n[nH]c(C2CC2)n1 34979023 343127078 /nfs/dbraw/zinc/12/70/78/343127078.db2.gz PUAFHIBIEAIFSB-UHFFFAOYSA-N 0 1 123.159 0.991 50 0 ACAAMN Cc1nnc(C2CC2)[nH]1 34979023 343127080 /nfs/dbraw/zinc/12/70/80/343127080.db2.gz PUAFHIBIEAIFSB-UHFFFAOYSA-N 0 1 123.159 0.991 50 0 ACAAMN Cc1nc(CNC[C@H](C)O)cs1 35112576 343128094 /nfs/dbraw/zinc/12/80/94/343128094.db2.gz IGZPPOVACGHAOF-LURJTMIESA-N 0 1 186.280 0.922 50 0 ACAAMN C[C@H]1CN(CCCO)CCO1 35118639 343128595 /nfs/dbraw/zinc/12/85/95/343128595.db2.gz ULYPGBJCDDQWBE-QMMMGPOBSA-N 0 1 159.229 0.090 50 0 ACAAMN CC(C)[N@H+]1CCC[C@H]1C(=O)[O-] 35300811 343131676 /nfs/dbraw/zinc/13/16/76/343131676.db2.gz CKPAOPWAVKSUPQ-ZETCQYMHSA-N 0 1 157.213 0.944 50 0 in-vitro ACAAMN CC(C)[N@H+]1CCC[C@@H]1C(=O)[O-] 35300808 343131895 /nfs/dbraw/zinc/13/18/95/343131895.db2.gz CKPAOPWAVKSUPQ-SSDOTTSWSA-N 0 1 157.213 0.944 50 0 ACAAMN CN(C)c1ccncc1C=O 35975593 343139979 /nfs/dbraw/zinc/13/99/79/343139979.db2.gz UZSVPQHBQXBRCF-UHFFFAOYSA-N 0 1 150.181 0.960 50 0 in-vitro ACAAMN C[NH+](C)C1CCN(CC(=O)[O-])CC1 36192544 343141624 /nfs/dbraw/zinc/14/16/24/343141624.db2.gz CFNRPCZEHZEFLA-UHFFFAOYSA-N 0 1 186.255 0.097 50 0 ACAAMN Cc1cccn2c(CN)nnc12 36240477 343142804 /nfs/dbraw/zinc/14/28/04/343142804.db2.gz TVBFJKJFGWEWNN-UHFFFAOYSA-N 0 1 162.196 0.496 50 0 in-vitro ACAAMN Cc1ccn2c(CN)nnc2c1 36240489 343142815 /nfs/dbraw/zinc/14/28/15/343142815.db2.gz HMYNVTFOMRVVHM-UHFFFAOYSA-N 0 1 162.196 0.496 50 0 in-vitro ACAAMN CNC(=O)[C@H]1Cc2ccccc2CN1 36378392 343144471 /nfs/dbraw/zinc/14/44/71/343144471.db2.gz FPGCNHBNSLPKMJ-SNVBAGLBSA-N 0 1 190.246 0.447 50 0 ACAAMN Cc1ncc(CN)o1 36533185 343146678 /nfs/dbraw/zinc/14/66/78/343146678.db2.gz 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/nfs/dbraw/zinc/14/96/34/343149634.db2.gz NNCJALDCIBZIBQ-MRVPVSSYSA-N 0 1 167.212 0.962 50 0 in-vitro ACAAMN CCc1nc(C(C)(C)N)no1 36762705 343149662 /nfs/dbraw/zinc/14/96/62/343149662.db2.gz LENWSPLYWGKMCZ-UHFFFAOYSA-N 0 1 155.201 0.826 50 0 in-vitro ACAAMN CC[C@H](N)c1noc(C)n1 36762386 343149693 /nfs/dbraw/zinc/14/96/93/343149693.db2.gz WODSLBSTESLUBC-YFKPBYRVSA-N 0 1 141.174 0.788 50 0 in-vitro ACAAMN Cc1nc(CN)[nH]c1C 36870908 343151020 /nfs/dbraw/zinc/15/10/20/343151020.db2.gz DACGERARFAQQDA-UHFFFAOYSA-N 0 1 125.175 0.485 50 0 in-vitro ACAAMN C[C@H](N)c1nnc2ncccn12 36827924 343151071 /nfs/dbraw/zinc/15/10/71/343151071.db2.gz PJGHWNLFALHMCN-YFKPBYRVSA-N 0 1 163.184 0.144 50 0 in-vitro ACAAMN Cc1nn(CCN(C)C)c(C)c1C=O 36868000 343151279 /nfs/dbraw/zinc/15/12/79/343151279.db2.gz GUXUDDUJQJHUPG-UHFFFAOYSA-N 0 1 195.266 0.874 50 0 ACAAMN Cc1n[nH]c(-c2cnccn2)n1 36960784 343156307 /nfs/dbraw/zinc/15/63/07/343156307.db2.gz APIKJDSKWUQCFE-UHFFFAOYSA-N 0 1 161.168 0.570 50 0 in-vitro ACAAMN 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