smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1C[N@@H+](C)CC/C1=N\O 15858153 674078631 /nfs/dbraw/zinc/07/86/31/674078631.db2.gz MIAZXTJATUTJQW-KRHCVIHDSA-N 1 1 142.202 0.788 50 30 ACEAMO C#CC[N@@H+]1C[C@H]2C[C@H]2C1 306721183 572757601 /nfs/dbraw/zinc/75/76/01/572757601.db2.gz HRUOHVGPRWBSAB-OCAPTIKFSA-N 1 1 121.183 0.571 50 30 ACEAMO C#CC[C@]1(C(=O)OC)CCC[NH2+]1 238394713 573435805 /nfs/dbraw/zinc/43/58/05/573435805.db2.gz IIMRGSYBSFCEGG-SECBINFHSA-N 1 1 167.208 0.305 50 30 ACEAMO CC(=NNC(=[NH2+])NO)c1ccccc1 670414927 486740747 /nfs/dbraw/zinc/74/07/47/486740747.db2.gz KYCDICZLJGQWGC-YRNVUSSQSA-N 1 1 192.222 0.914 50 30 ACEAMO CC(=NNC(=N)NO)c1ccccc1 670414927 486740743 /nfs/dbraw/zinc/74/07/43/486740743.db2.gz KYCDICZLJGQWGC-YRNVUSSQSA-N 1 1 192.222 0.914 50 30 ACEAMO C=C1CCC[N@@H+](CCn2ccnn2)C1 952986230 698189426 /nfs/dbraw/zinc/18/94/26/698189426.db2.gz JRGDDUZHOLEPQK-UHFFFAOYSA-N 1 1 192.266 0.930 50 30 ACEAMO Cc1cc(N(C)C)c(C#N)c(N)[nH+]1 192637 342931300 /nfs/dbraw/zinc/93/13/00/342931300.db2.gz ZTOUFFDGAYTPDW-UHFFFAOYSA-N 1 1 176.223 0.910 50 30 ACEAMO C[NH+](C)CCC#N 1555372 342947005 /nfs/dbraw/zinc/94/70/05/342947005.db2.gz MTPJEFOSTIKRSS-UHFFFAOYSA-N 1 1 98.149 0.462 50 30 in-vitro ACEAMO Cc1noc(CC[N+](C)=O)c1[N+](=O)[O-] 3118780 342980844 /nfs/dbraw/zinc/98/08/44/342980844.db2.gz FASQFLXHJDTWPR-RUDMXATFSA-N 1 1 199.166 0.645 50 30 ACEAMO Cc1cc(=O)n(C)c(/[NH+]=C/N(C)C)n1 4084551 342986934 /nfs/dbraw/zinc/98/69/34/342986934.db2.gz DHVYKHHGJQNMCS-UXBLZVDNSA-N 1 1 194.238 0.310 50 30 ACEAMO C[C@H]1C[N@H+](C[C@H]2CO2)C[C@@H](C)O1 17299906 343046467 /nfs/dbraw/zinc/04/64/67/343046467.db2.gz XSNUGTDPHXUKCZ-YIZRAAEISA-N 1 1 171.240 0.494 50 30 ACEAMO C[C@H]1C[N@@H+](C[C@H]2CO2)C[C@@H](C)O1 17299906 343046468 /nfs/dbraw/zinc/04/64/68/343046468.db2.gz XSNUGTDPHXUKCZ-YIZRAAEISA-N 1 1 171.240 0.494 50 30 ACEAMO C[C@H]1C[N@H+](C[C@@H]2CO2)C[C@@H](C)O1 17299902 343046483 /nfs/dbraw/zinc/04/64/83/343046483.db2.gz XSNUGTDPHXUKCZ-HRDYMLBCSA-N 1 1 171.240 0.494 50 30 ACEAMO C[C@H]1C[N@@H+](C[C@@H]2CO2)C[C@@H](C)O1 17299902 343046484 /nfs/dbraw/zinc/04/64/84/343046484.db2.gz XSNUGTDPHXUKCZ-HRDYMLBCSA-N 1 1 171.240 0.494 50 30 ACEAMO C[C@]([NH3+])(C#N)C1CC1 19230044 343051981 /nfs/dbraw/zinc/05/19/81/343051981.db2.gz VGFGZZVMDIZSTI-LURJTMIESA-N 1 1 110.160 0.637 50 30 ACEAMO C[C@H]1CCCC[N@H+]1C/C(N)=N/O 19472748 343055663 /nfs/dbraw/zinc/05/56/63/343055663.db2.gz GVZDABQVSXRGAK-ZETCQYMHSA-N 1 1 171.244 0.607 50 30 in-vitro ACEAMO CC1(C)CCC[N@H+]1CC(=O)NCC#N 75134562 343576049 /nfs/dbraw/zinc/57/60/49/343576049.db2.gz MUESBEAQVPLNBK-UHFFFAOYSA-N 1 1 195.266 0.501 50 30 ACEAMO CN1CC[N@H+](C)C[C@@H]1CC#N 101723411 343724977 /nfs/dbraw/zinc/72/49/77/343724977.db2.gz RCNVUOMIKSCKCH-QMMMGPOBSA-N 1 1 153.229 0.146 50 30 in-vitro ACEAMO CN1CC[N@@H+](C)C[C@@H]1CC#N 101723411 343724978 /nfs/dbraw/zinc/72/49/78/343724978.db2.gz RCNVUOMIKSCKCH-QMMMGPOBSA-N 1 1 153.229 0.146 50 30 in-vitro ACEAMO C#CC(C)(C)[NH+]1CCOCC1 31773051 166012546 /nfs/dbraw/zinc/01/25/46/166012546.db2.gz BNRQMHZZZUFXNK-UHFFFAOYSA-N 1 1 153.225 0.730 50 30 ACEAMO C#CC[N@H+](C)CC 41654991 166016817 /nfs/dbraw/zinc/01/68/17/166016817.db2.gz JMNBTXMXEHVQIO-UHFFFAOYSA-N 1 1 97.161 0.571 50 30 in-vitro ACEAMO C#CC[N@H+](C)CCOC 97125358 166016990 /nfs/dbraw/zinc/01/69/90/166016990.db2.gz ODTQGXAPSKBFFW-UHFFFAOYSA-N 1 1 127.187 0.198 50 30 in-vitro ACEAMO C#CC[N@H+](C)C(C)C 13727755 166017743 /nfs/dbraw/zinc/01/77/43/166017743.db2.gz MWMYHRMOZSWZLB-UHFFFAOYSA-N 1 1 111.188 0.960 50 30 in-vivo ACEAMO C#CC[N@H+](C)C1CCN(C(C)=O)CC1 32503357 166017973 /nfs/dbraw/zinc/01/79/73/166017973.db2.gz MNNYJPZFPGBDBK-UHFFFAOYSA-N 1 1 194.278 0.562 50 30 ACEAMO C#CC[N@H+](C)C1CC1 41654542 166018453 /nfs/dbraw/zinc/01/84/53/166018453.db2.gz SVURHILKMPRITB-UHFFFAOYSA-N 1 1 109.172 0.714 50 30 in-vitro ACEAMO C#CC[N@H+](CCC(=O)OC)C(C)C 19932656 166020038 /nfs/dbraw/zinc/02/00/38/166020038.db2.gz ORLUBVWEUYQVLY-UHFFFAOYSA-N 1 1 183.251 0.893 50 30 ACEAMO C#CCNC(=O)C[N@H+](C(C)C)C1CC1 69351842 166020622 /nfs/dbraw/zinc/02/06/22/166020622.db2.gz OSSVSVOAVQPVEA-UHFFFAOYSA-N 1 1 194.278 0.609 50 30 ACEAMO C#CCNC1CC[NH+](C)CC1 19875373 166022557 /nfs/dbraw/zinc/02/25/57/166022557.db2.gz HUOBAQJEADYYMG-UHFFFAOYSA-N 1 1 152.241 0.303 50 30 ACEAMO C#CC[NH2+]Cc1cnccn1 54765375 166025145 /nfs/dbraw/zinc/02/51/45/166025145.db2.gz JGWFXPWLZWUKOE-UHFFFAOYSA-N 1 1 147.181 0.199 50 30 ACEAMO C#CCSc1nc(N)cc(N)[nH+]1 5494282 166032116 /nfs/dbraw/zinc/03/21/16/166032116.db2.gz ZVUGTZLXFHYDDT-UHFFFAOYSA-N 1 1 180.236 0.366 50 30 ACEAMO C#CCn1cc[nH+]c1C 39073449 166035167 /nfs/dbraw/zinc/03/51/67/166035167.db2.gz NBDYHRSJLDRXNG-UHFFFAOYSA-N 1 1 120.155 0.825 50 30 in-vitro ACEAMO C#C[C@@H]1CCC[N@H+](C)C1 72231510 166037471 /nfs/dbraw/zinc/03/74/71/166037471.db2.gz DKTJIPHWHWSTIG-MRVPVSSYSA-N 1 1 123.199 0.961 50 30 ACEAMO C#C[C@H]1CCC[N@H+](C)C1 72231509 166038878 /nfs/dbraw/zinc/03/88/78/166038878.db2.gz DKTJIPHWHWSTIG-QMMMGPOBSA-N 1 1 123.199 0.961 50 30 ACEAMO C#C[C@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C 13563562 166040433 /nfs/dbraw/zinc/04/04/33/166040433.db2.gz FEJXBZLEEWFRFF-GUBZILKMSA-N 1 1 167.252 0.711 50 30 ACEAMO C#C[C@]1(O)C[C@@H](C)[N@H+](C)C[C@H]1C 4898949 166041250 /nfs/dbraw/zinc/04/12/50/166041250.db2.gz FEJXBZLEEWFRFF-BBBLOLIVSA-N 1 1 167.252 0.711 50 30 ACEAMO C#C[C@]1(O)C[C@H](C)[N@H+](C)C[C@H]1C 4898950 166041749 /nfs/dbraw/zinc/04/17/49/166041749.db2.gz FEJXBZLEEWFRFF-UTLUCORTSA-N 1 1 167.252 0.711 50 30 ACEAMO C#C[C@]1(O)[C@@H](C)C[N@@H+](C)C[C@H]1C 239562932 166041851 /nfs/dbraw/zinc/04/18/51/166041851.db2.gz MEUPVUHDKKWHNM-ILWJIGKKSA-N 1 1 167.252 0.568 50 30 ACEAMO C#C[C@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C 13563560 166041910 /nfs/dbraw/zinc/04/19/10/166041910.db2.gz FEJXBZLEEWFRFF-AEJSXWLSSA-N 1 1 167.252 0.711 50 30 ACEAMO C=C(C)CN1CCC([NH3+])CC1 19688355 166121152 /nfs/dbraw/zinc/12/11/52/166121152.db2.gz IYKXOXGJPQXOEF-UHFFFAOYSA-N 1 1 154.257 0.986 50 30 in-vitro ACEAMO C=C(C)CN1CC[NH+](CCO)CC1 49773787 166121560 /nfs/dbraw/zinc/12/15/60/166121560.db2.gz DRVNPNPMAYONRI-UHFFFAOYSA-N 1 1 184.283 0.172 50 30 ACEAMO C=C(C)C[C@H]([NH3+])C(=O)OC 38948741 166125221 /nfs/dbraw/zinc/12/52/21/166125221.db2.gz SQOGQAXYGUHWIR-LURJTMIESA-N 1 1 143.186 0.453 50 30 in-vitro ACEAMO C=CCC1([NH3+])CCN(C)CC1 19688826 166163370 /nfs/dbraw/zinc/16/33/70/166163370.db2.gz JHTQQXFQDKVDEI-UHFFFAOYSA-N 1 1 154.257 0.986 50 30 ACEAMO C=CCC[NH+]1CCNCC1 38522650 166168216 /nfs/dbraw/zinc/16/82/16/166168216.db2.gz AFCUQBVRWTYGJX-UHFFFAOYSA-N 1 1 140.230 0.468 50 30 in-vitro ACEAMO C=CCC[C@@H]([NH3+])C(=O)OCC 70592668 166169206 /nfs/dbraw/zinc/16/92/06/166169206.db2.gz LIQJLTLJINLIAF-SSDOTTSWSA-N 1 1 157.213 0.843 50 30 in-vitro ACEAMO C=CCC[C@H]([NH3+])C(=O)OC 34539065 166170010 /nfs/dbraw/zinc/17/00/10/166170010.db2.gz PXKKJZHRWICJMF-LURJTMIESA-N 1 1 143.186 0.453 50 30 ACEAMO C=CCC[C@@H]([NH3+])C(=O)OC 34539064 166170718 /nfs/dbraw/zinc/17/07/18/166170718.db2.gz PXKKJZHRWICJMF-ZCFIWIBFSA-N 1 1 143.186 0.453 50 30 ACEAMO C=CCC[C@H]([NH3+])C(=O)OCC 70592669 166170851 /nfs/dbraw/zinc/17/08/51/166170851.db2.gz LIQJLTLJINLIAF-ZETCQYMHSA-N 1 1 157.213 0.843 50 30 in-vitro ACEAMO C=CC[N@@H+](CC(N)=O)CC(C)C 69452684 166172152 /nfs/dbraw/zinc/17/21/52/166172152.db2.gz PXTBPDNNIPIBHA-UHFFFAOYSA-N 1 1 170.256 0.616 50 30 ACEAMO C=CC[N@@H+](C)CCO 5913415 166173440 /nfs/dbraw/zinc/17/34/40/166173440.db2.gz ZONBMWRPZHKNBV-UHFFFAOYSA-N 1 1 115.176 0.097 50 30 ACEAMO C=CC[N@@H+](C)CCCNC(=O)/C=N/O 2215585 166174478 /nfs/dbraw/zinc/17/44/78/166174478.db2.gz SBHAPPAEDOSGBF-DHZHZOJOSA-N 1 1 199.254 0.071 50 30 ACEAMO C=CC[N@H+](CCO)C(C)C 49801996 166175133 /nfs/dbraw/zinc/17/51/33/166175133.db2.gz KYLRITGUBWGZQQ-UHFFFAOYSA-N 1 1 143.230 0.875 50 30 ACEAMO C=CCN1CCC([NH3+])CC1 19688353 166177160 /nfs/dbraw/zinc/17/71/60/166177160.db2.gz NCPWHRHPZQELNR-UHFFFAOYSA-N 1 1 140.230 0.596 50 30 in-vitro ACEAMO C=CC[N@@H+]1CCC[C@@H]1C(N)=O 80232371 166177230 /nfs/dbraw/zinc/17/72/30/166177230.db2.gz ZGZQWSVXYXKBBX-SSDOTTSWSA-N 1 1 154.213 0.122 50 30 ACEAMO C=CC[N@@H+]1CC[C@@H](CO)C1 29865894 166179405 /nfs/dbraw/zinc/17/94/05/166179405.db2.gz YBRJLPHATQNWJL-MRVPVSSYSA-N 1 1 141.214 0.487 50 30 in-vitro ACEAMO C=CC[N@H+]1CCC[C@H]1CN 22590734 166180164 /nfs/dbraw/zinc/18/01/64/166180164.db2.gz HTGKTSVPJJNEMQ-QMMMGPOBSA-N 1 1 140.230 0.596 50 30 in-vitro ACEAMO C=CC[N@@H+]1CCC[C@H]1CN 22590734 166180166 /nfs/dbraw/zinc/18/01/66/166180166.db2.gz HTGKTSVPJJNEMQ-QMMMGPOBSA-N 1 1 140.230 0.596 50 30 in-vitro ACEAMO C=CC[N@@H+]1CC[C@H](CO)C1 29865896 166180425 /nfs/dbraw/zinc/18/04/25/166180425.db2.gz YBRJLPHATQNWJL-QMMMGPOBSA-N 1 1 141.214 0.487 50 30 in-vitro ACEAMO C=CC[N@@H+]1CCC[C@H]1C(N)=O 39064946 166180633 /nfs/dbraw/zinc/18/06/33/166180633.db2.gz ZGZQWSVXYXKBBX-ZETCQYMHSA-N 1 1 154.213 0.122 50 30 ACEAMO C=CC[NH+]1CCOCC1 20230324 166180794 /nfs/dbraw/zinc/18/07/94/166180794.db2.gz SUSANAYXICMXBL-UHFFFAOYSA-N 1 1 127.187 0.505 50 30 in-vitro ACEAMO C=CCNC(=O)C[N@H+](CC)C1CC1 32804118 166182729 /nfs/dbraw/zinc/18/27/29/166182729.db2.gz DOETURKTFFHDPF-UHFFFAOYSA-N 1 1 182.267 0.773 50 30 ACEAMO C=CC[NH2+]CCC#N 1672494 166186627 /nfs/dbraw/zinc/18/66/27/166186627.db2.gz QACOAACFEMBVFZ-UHFFFAOYSA-N 1 1 110.160 0.676 50 30 in-vitro ACEAMO C=CCOC(=O)[C@H](C)[NH3+] 39072727 166195995 /nfs/dbraw/zinc/19/59/95/166195995.db2.gz LJNLJIGRKBHXCT-YFKPBYRVSA-N 1 1 129.159 0.063 50 30 in-vitro ACEAMO C=CC[C@@H]([NH3+])C(=O)OC 13356409 166200692 /nfs/dbraw/zinc/20/06/92/166200692.db2.gz JHQZRHILTYGZQL-RXMQYKEDSA-N 1 1 129.159 0.063 50 30 in-vitro ACEAMO C=CC[C@H]([NH3+])C(=O)OC 13356413 166203816 /nfs/dbraw/zinc/20/38/16/166203816.db2.gz JHQZRHILTYGZQL-YFKPBYRVSA-N 1 1 129.159 0.063 50 30 in-vitro ACEAMO C=C[C@@H]1CC[C@@H](C(=O)OC)[NH2+]1 39057799 166215427 /nfs/dbraw/zinc/21/54/27/166215427.db2.gz JWXSBIOUYKUTEH-RQJHMYQMSA-N 1 1 155.197 0.466 50 30 ACEAMO C=C[C@@H]1C[C@]1([NH3+])C(=O)OC 39083068 166215556 /nfs/dbraw/zinc/21/55/56/166215556.db2.gz HEPZUSCSZCGDFO-IYSWYEEDSA-N 1 1 141.170 0.063 50 30 ACEAMO C=C[C@@H]1C[C@]1([NH3+])C(=O)OCC 38530145 166215961 /nfs/dbraw/zinc/21/59/61/166215961.db2.gz NBJXCTLFPNBZSG-HTRCEHHLSA-N 1 1 155.197 0.453 50 30 in-vitro ACEAMO C=C[C@@H]1C[C@@]1([NH3+])C(=O)OCC 39057807 166216010 /nfs/dbraw/zinc/21/60/10/166216010.db2.gz NBJXCTLFPNBZSG-SVRRBLITSA-N 1 1 155.197 0.453 50 30 in-vitro ACEAMO C=C[C@@H]1C[C@@]1([NH3+])C(=O)OC 71973250 166216351 /nfs/dbraw/zinc/21/63/51/166216351.db2.gz HEPZUSCSZCGDFO-VDTYLAMSSA-N 1 1 141.170 0.063 50 30 ACEAMO C=C[C@H]1C[C@]1([NH3+])C(=O)OC 71973248 166220318 /nfs/dbraw/zinc/22/03/18/166220318.db2.gz HEPZUSCSZCGDFO-CAHLUQPWSA-N 1 1 141.170 0.063 50 30 ACEAMO C=C[C@H]1C[C@]1([NH3+])C(=O)OCC 54967466 166220578 /nfs/dbraw/zinc/22/05/78/166220578.db2.gz NBJXCTLFPNBZSG-POYBYMJQSA-N 1 1 155.197 0.453 50 30 in-vitro ACEAMO C=C[C@H]1C[C@@]1([NH3+])C(=O)OC 71973246 166220636 /nfs/dbraw/zinc/22/06/36/166220636.db2.gz HEPZUSCSZCGDFO-FSPLSTOPSA-N 1 1 141.170 0.063 50 30 ACEAMO C=C[C@H]1C[C@@]1([NH3+])C(=O)OCC 54967464 166220705 /nfs/dbraw/zinc/22/07/05/166220705.db2.gz NBJXCTLFPNBZSG-XPUUQOCRSA-N 1 1 155.197 0.453 50 30 in-vitro ACEAMO C=C[C@H]1CC[C@@H](C(=O)OC)[NH2+]1 36466280 166221145 /nfs/dbraw/zinc/22/11/45/166221145.db2.gz JWXSBIOUYKUTEH-BQBZGAKWSA-N 1 1 155.197 0.466 50 30 ACEAMO CC(=O)C1=CC[N@@H+](C)CC1 3164350 166237151 /nfs/dbraw/zinc/23/71/51/166237151.db2.gz YYJCSIKNHFNEQM-UHFFFAOYSA-N 1 1 139.198 0.837 50 30 ACEAMO CC(C)(C=O)C[NH+]1CCOCC1 19735552 166392985 /nfs/dbraw/zinc/39/29/85/166392985.db2.gz KVOOZKISXYTWCJ-UHFFFAOYSA-N 1 1 171.240 0.544 50 30 in-vitro ACEAMO CC[N@H+](C)CCC#N 19834107 167142896 /nfs/dbraw/zinc/14/28/96/167142896.db2.gz XDZSWBPZWOQXCQ-UHFFFAOYSA-N 1 1 112.176 0.852 50 30 in-vitro ACEAMO CC[N@@H+](C)CCC#N 19834107 167142898 /nfs/dbraw/zinc/14/28/98/167142898.db2.gz XDZSWBPZWOQXCQ-UHFFFAOYSA-N 1 1 112.176 0.852 50 30 in-vitro ACEAMO CC[N@@H+](C)C[C@@H]1CO1 37078787 167144976 /nfs/dbraw/zinc/14/49/76/167144976.db2.gz BVYSYNWYAWBXRT-ZCFIWIBFSA-N 1 1 115.176 0.337 50 30 in-vitro ACEAMO CC[N@@H+](C)C[C@H]1CO1 37078788 167147198 /nfs/dbraw/zinc/14/71/98/167147198.db2.gz BVYSYNWYAWBXRT-LURJTMIESA-N 1 1 115.176 0.337 50 30 in-vitro ACEAMO CC[N@H+]1CCC[C@@H](C=O)C1 19090835 167204884 /nfs/dbraw/zinc/20/48/84/167204884.db2.gz WBUCOQNOVATDCB-MRVPVSSYSA-N 1 1 141.214 0.917 50 30 in-vitro ACEAMO CC[N@H+]1CCC[C@H](C=O)C1 19090838 167206217 /nfs/dbraw/zinc/20/62/17/167206217.db2.gz WBUCOQNOVATDCB-QMMMGPOBSA-N 1 1 141.214 0.917 50 30 in-vitro ACEAMO CC[NH+]1CCN(C(=O)CC#N)CC1 19229899 167207194 /nfs/dbraw/zinc/20/71/94/167207194.db2.gz SQBHEUADFWJAQA-UHFFFAOYSA-N 1 1 181.239 0.064 50 30 in-vitro ACEAMO CCOC(=O)CC[NH2+]CCC#N 45703068 167331011 /nfs/dbraw/zinc/33/10/11/167331011.db2.gz HHAQOZLQOPANTG-UHFFFAOYSA-N 1 1 170.212 0.443 50 30 ACEAMO CO/N=C\C1=CCC[N@@H+](C)C1 36288991 168075047 /nfs/dbraw/zinc/07/50/47/168075047.db2.gz YMMXHEYLRHNXAB-TWGQIWQCSA-N 1 1 154.213 0.881 50 30 in-vitro ACEAMO COC(=O)[C@@](C)([NH3+])CCC#N 39407722 168114275 /nfs/dbraw/zinc/11/42/75/168114275.db2.gz YUHPULRMJRQVME-ZETCQYMHSA-N 1 1 156.185 0.181 50 30 ACEAMO COC(=O)[C@H]([NH3+])C(C)(C)S 28630823 168119830 /nfs/dbraw/zinc/11/98/30/168119830.db2.gz FIXGPNLTDAUQQF-BYPYZUCNSA-N 1 1 163.242 0.195 50 30 ACEAMO COC(=O)[C@](C)([NH3+])CCC#N 39135329 168124579 /nfs/dbraw/zinc/12/45/79/168124579.db2.gz YUHPULRMJRQVME-SSDOTTSWSA-N 1 1 156.185 0.181 50 30 ACEAMO COCC[NH2+]CCC#N 19736937 168166745 /nfs/dbraw/zinc/16/67/45/168166745.db2.gz CNZQGODWWMVZPT-UHFFFAOYSA-N 1 1 128.175 0.136 50 30 in-vitro ACEAMO COCC[C@@](C)([NH3+])C#N 45043763 168173700 /nfs/dbraw/zinc/17/37/00/168173700.db2.gz OQDBJGPHRFFQAV-ZCFIWIBFSA-N 1 1 128.175 0.264 50 30 in-vitro ACEAMO COCC[C@](C)([NH3+])C#N 45043765 168174765 /nfs/dbraw/zinc/17/47/65/168174765.db2.gz OQDBJGPHRFFQAV-LURJTMIESA-N 1 1 128.175 0.264 50 30 in-vitro ACEAMO COCc1cc(C)c(C#N)c(NN)[nH+]1 92842 168193576 /nfs/dbraw/zinc/19/35/76/168193576.db2.gz FGKLAQKIKKKCMX-UHFFFAOYSA-N 1 1 192.222 0.694 50 30 ACEAMO COc1ccc(CO[NH+]=C(N)N)cc1 33712235 168251349 /nfs/dbraw/zinc/25/13/49/168251349.db2.gz QRXFNFZSDDLWDI-UHFFFAOYSA-N 1 1 195.222 0.400 50 30 ACEAMO CSCC[C@](C)([NH3+])C#N 45220387 168303191 /nfs/dbraw/zinc/30/31/91/168303191.db2.gz IUESVNKWELHBPD-LURJTMIESA-N 1 1 144.243 0.980 50 30 in-vitro ACEAMO CSCC[C@@](C)([NH3+])C#N 45220384 168303528 /nfs/dbraw/zinc/30/35/28/168303528.db2.gz IUESVNKWELHBPD-ZCFIWIBFSA-N 1 1 144.243 0.980 50 30 in-vitro ACEAMO C[C@@H](C#N)C[NH+](C)C 26442952 168319369 /nfs/dbraw/zinc/31/93/69/168319369.db2.gz DVPWXHWDYIFFGG-LURJTMIESA-N 1 1 112.176 0.708 50 30 ACEAMO C[C@@H](CC#N)[N@@H+](C)C[C@@H](C)O 51819981 168332492 /nfs/dbraw/zinc/33/24/92/168332492.db2.gz DYWMGDXLWZTVRY-JGVFFNPUSA-N 1 1 156.229 0.601 50 30 ACEAMO C[C@@H](CC#N)[N@H+](C)C[C@@H](C)O 51819981 168332493 /nfs/dbraw/zinc/33/24/93/168332493.db2.gz DYWMGDXLWZTVRY-JGVFFNPUSA-N 1 1 156.229 0.601 50 30 ACEAMO C[C@@H](O)C[N@H+](C)[C@H](C)CC#N 51819982 168391589 /nfs/dbraw/zinc/39/15/89/168391589.db2.gz DYWMGDXLWZTVRY-HTQZYQBOSA-N 1 1 156.229 0.601 50 30 ACEAMO C[C@@H](O)C[N@@H+](C)[C@H](C)CC#N 51819982 168391590 /nfs/dbraw/zinc/39/15/90/168391590.db2.gz DYWMGDXLWZTVRY-HTQZYQBOSA-N 1 1 156.229 0.601 50 30 ACEAMO N#CCCc1cnc[nH]1 34419483 169095960 /nfs/dbraw/zinc/09/59/60/169095960.db2.gz YKQYRFMFIZBNIN-UHFFFAOYSA-N 1 1 121.143 0.866 50 30 in-vitro ACEAMO N#C[C@@H]1C[NH+]2CCC1CC2 5134181 169107684 /nfs/dbraw/zinc/10/76/84/169107684.db2.gz ICSMHHPNBLZOLB-MRVPVSSYSA-N 1 1 136.198 0.852 50 30 in-vitro ACEAMO N#CC1=C(N)CC[NH2+]C1 31719652 169107814 /nfs/dbraw/zinc/10/78/14/169107814.db2.gz AXDAIIMFNFQFTD-RXMQYKEDSA-N 1 1 123.159 0.139 50 30 in-vitro ACEAMO N#C[C@@]1(F)CC[NH2+]C1 91691275 169109644 /nfs/dbraw/zinc/10/96/44/169109644.db2.gz KSPZEMCRWJMWJF-YFKPBYRVSA-N 1 1 114.123 0.212 50 30 in-vitro ACEAMO N#C[C@]1(F)CC[NH2+]C1 91691273 169113166 /nfs/dbraw/zinc/11/31/66/169113166.db2.gz KSPZEMCRWJMWJF-RXMQYKEDSA-N 1 1 114.123 0.212 50 30 in-vitro ACEAMO N#C[C@H]1C[NH+]2CCC1CC2 5134182 169113360 /nfs/dbraw/zinc/11/33/60/169113360.db2.gz ICSMHHPNBLZOLB-QMMMGPOBSA-N 1 1 136.198 0.852 50 30 in-vitro ACEAMO N#CC1=C(N)CC[NH2+]C1 15994459 169113740 /nfs/dbraw/zinc/11/37/40/169113740.db2.gz AXDAIIMFNFQFTD-YFKPBYRVSA-N 1 1 123.159 0.139 50 30 in-vitro ACEAMO N#Cc1ccc(C(=O)C[NH3+])cc1 34154101 169120424 /nfs/dbraw/zinc/12/04/24/169120424.db2.gz BEPCYHKULKMAJU-UHFFFAOYSA-N 1 1 160.176 0.700 50 30 in-vitro ACEAMO N#Cc1ccc(NN)[nH+]c1 20285773 169122814 /nfs/dbraw/zinc/12/28/14/169122814.db2.gz KPBJKEHFILEPQO-UHFFFAOYSA-N 1 1 134.142 0.239 50 30 in-vitro ACEAMO N#Cc1cccc(C(=O)C[NH3+])c1 60145051 169124189 /nfs/dbraw/zinc/12/41/89/169124189.db2.gz PFKOITFKUQJAEZ-UHFFFAOYSA-N 1 1 160.176 0.700 50 30 ACEAMO N#Cc1ccc[nH+]c1NN 14807986 169127099 /nfs/dbraw/zinc/12/70/99/169127099.db2.gz AZCGMWOIUKMUHD-UHFFFAOYSA-N 1 1 134.142 0.239 50 30 in-vitro ACEAMO NN=C1NC(=[NH2+])c2ccccc21 12374338 169133998 /nfs/dbraw/zinc/13/39/98/169133998.db2.gz WTEDFNFANQTEGF-UHFFFAOYSA-N 1 1 160.180 0.026 50 30 ACEAMO N=C(NC(N)=[NH2+])Nc1ccccc1F 6567770 169138194 /nfs/dbraw/zinc/13/81/94/169138194.db2.gz OMSPUXXPWCLNGK-UHFFFAOYSA-N 1 1 195.201 0.255 50 30 in-vitro ACEAMO [NH3+][C@@H](C(=O)NO)c1ccccc1 20246851 169242254 /nfs/dbraw/zinc/24/22/54/169242254.db2.gz GCRNUSPMADOFNN-SSDOTTSWSA-N 1 1 166.180 0.192 50 30 ACEAMO [NH3+][C@H](C(=O)NO)c1ccccc1 20246854 169263017 /nfs/dbraw/zinc/26/30/17/169263017.db2.gz GCRNUSPMADOFNN-ZETCQYMHSA-N 1 1 166.180 0.192 50 30 ACEAMO O/N=C1/CC[N@H+](C2CC2)C1 20282411 169314323 /nfs/dbraw/zinc/31/43/23/169314323.db2.gz ZEFAMWXGEAKIGW-VURMDHGXSA-N 1 1 140.186 0.685 50 30 in-vitro ACEAMO O/N=C1\CC[N@H+](C2CC2)C1 98096943 169315227 /nfs/dbraw/zinc/31/52/27/169315227.db2.gz ZEFAMWXGEAKIGW-SOFGYWHQSA-N 1 1 140.186 0.685 50 30 ACEAMO N#CC1([NH3+])CCCC1 19230088 171033484 /nfs/dbraw/zinc/03/34/84/171033484.db2.gz KFPMRYNOEZCHDP-UHFFFAOYSA-N 1 1 110.160 0.781 50 30 in-vitro ACEAMO CC1(C)O[C@@H]1C[NH+]1CCOCC1 19701763 171035219 /nfs/dbraw/zinc/03/52/19/171035219.db2.gz NJRIGVQOLDXWGU-MRVPVSSYSA-N 1 1 171.240 0.496 50 30 ACEAMO SCC[NH+]1CCOCC1 20268694 171038830 /nfs/dbraw/zinc/03/88/30/171038830.db2.gz YZVWMFBVTTUSAW-UHFFFAOYSA-N 1 1 147.243 0.248 50 30 ACEAMO N#CC1([NH3+])CCC2(CC1)OCCO2 22214912 171042155 /nfs/dbraw/zinc/04/21/55/171042155.db2.gz DCOVNWPDKUEWDM-UHFFFAOYSA-N 1 1 182.223 0.525 50 30 in-vitro ACEAMO CC1(C)O[C@H]1C[NH+]1CCOCC1 27407139 171045977 /nfs/dbraw/zinc/04/59/77/171045977.db2.gz NJRIGVQOLDXWGU-QMMMGPOBSA-N 1 1 171.240 0.496 50 30 ACEAMO N#CC1([NH3+])CCSCC1 26896786 171046053 /nfs/dbraw/zinc/04/60/53/171046053.db2.gz CYWPCNCIUAEHBD-UHFFFAOYSA-N 1 1 142.227 0.734 50 30 in-vitro ACEAMO C#CCC[N@H+](C)CC(=O)N(C)C 70159597 171059971 /nfs/dbraw/zinc/05/99/71/171059971.db2.gz ZZBVYMSGEALPQH-UHFFFAOYSA-N 1 1 168.240 0.030 50 30 ACEAMO N#CC1([NH3+])CCOCC1 36305008 171060595 /nfs/dbraw/zinc/06/05/95/171060595.db2.gz RNLRIDPDRLEOSF-UHFFFAOYSA-N 1 1 126.159 0.018 50 30 in-vitro ACEAMO N#CCC[NH2+]CCN1CCCC1=O 4989781 171164480 /nfs/dbraw/zinc/16/44/80/171164480.db2.gz HGZOYFLXLKNJHY-UHFFFAOYSA-N 1 1 181.239 0.112 50 30 ACEAMO C#CC[N@H+]1C[C@H](C)O[C@H](C)C1 39136773 171188858 /nfs/dbraw/zinc/18/88/58/171188858.db2.gz MIZZHIJHLUWAGH-DTORHVGOSA-N 1 1 153.225 0.729 50 30 ACEAMO C#CC[N@@H+]1C[C@H](C)O[C@H](C)C1 39136773 171188860 /nfs/dbraw/zinc/18/88/60/171188860.db2.gz MIZZHIJHLUWAGH-DTORHVGOSA-N 1 1 153.225 0.729 50 30 ACEAMO C#CC[N@@H+]1CCC[C@@H]1CO 42433507 171189449 /nfs/dbraw/zinc/18/94/49/171189449.db2.gz MFSYXXIWVDCEDQ-MRVPVSSYSA-N 1 1 139.198 0.076 50 30 in-vitro ACEAMO C#CC[N@H+]1CCOC[C@H]1C 41654519 171189568 /nfs/dbraw/zinc/18/95/68/171189568.db2.gz MHGFOSFOXACEJI-MRVPVSSYSA-N 1 1 139.198 0.340 50 30 ACEAMO C#CC[N@@H+]1CCOC[C@H]1C 41654519 171189569 /nfs/dbraw/zinc/18/95/69/171189569.db2.gz MHGFOSFOXACEJI-MRVPVSSYSA-N 1 1 139.198 0.340 50 30 ACEAMO C#CC[N@@H+]1CCC[C@H]1CO 42433508 171189598 /nfs/dbraw/zinc/18/95/98/171189598.db2.gz MFSYXXIWVDCEDQ-QMMMGPOBSA-N 1 1 139.198 0.076 50 30 in-vitro ACEAMO C#CCC[N@@H+]1CCC[C@H]1CO 50113523 171192785 /nfs/dbraw/zinc/19/27/85/171192785.db2.gz HMCGKACVEWWHJY-VIFPVBQESA-N 1 1 153.225 0.466 50 30 ACEAMO C#CCC[N@@H+]1CCC[C@@H]1CO 50113521 171193033 /nfs/dbraw/zinc/19/30/33/171193033.db2.gz HMCGKACVEWWHJY-SECBINFHSA-N 1 1 153.225 0.466 50 30 ACEAMO C#CC[N@H+]1CCCC[C@@H]1C(=O)NC 90225619 171196368 /nfs/dbraw/zinc/19/63/68/171196368.db2.gz SXMCGABQZKMPRK-SECBINFHSA-N 1 1 180.251 0.220 50 30 in-vitro ACEAMO C#CC[N@@H+]1CCCC[C@@H]1C(=O)NC 90225619 171196370 /nfs/dbraw/zinc/19/63/70/171196370.db2.gz SXMCGABQZKMPRK-SECBINFHSA-N 1 1 180.251 0.220 50 30 in-vitro ACEAMO C#CC[N@H+]1CCCC[C@H]1C(=O)NC 90225618 171196561 /nfs/dbraw/zinc/19/65/61/171196561.db2.gz SXMCGABQZKMPRK-VIFPVBQESA-N 1 1 180.251 0.220 50 30 in-vitro ACEAMO C#CC[N@@H+]1CCCC[C@H]1C(=O)NC 90225618 171196564 /nfs/dbraw/zinc/19/65/64/171196564.db2.gz SXMCGABQZKMPRK-VIFPVBQESA-N 1 1 180.251 0.220 50 30 in-vitro ACEAMO CC#CCOC(=O)C1=CCC[N@@H+](C)C1 64580641 171199096 /nfs/dbraw/zinc/19/90/96/171199096.db2.gz LBFWTPRSXIRKMZ-UHFFFAOYSA-N 1 1 193.246 0.815 50 30 in-vitro ACEAMO C#CCNC(=O)C[N@H+](C)[C@H](C)C1CC1 65564179 171199308 /nfs/dbraw/zinc/19/93/08/171199308.db2.gz HTEJDHOPDZXQLU-SECBINFHSA-N 1 1 194.278 0.466 50 30 ACEAMO C#CC[N@@H+]1CCC[C@@H](O)C1 1561538 171207498 /nfs/dbraw/zinc/20/74/98/171207498.db2.gz SIYJFRXEYQGHPD-MRVPVSSYSA-N 1 1 139.198 0.076 50 30 ACEAMO C#CC[N@@H+]1CCC[C@H](O)C1 1561540 171207628 /nfs/dbraw/zinc/20/76/28/171207628.db2.gz SIYJFRXEYQGHPD-QMMMGPOBSA-N 1 1 139.198 0.076 50 30 ACEAMO C#CCOC(=O)C1=CCC[N@H+](C)C1 25720839 171211991 /nfs/dbraw/zinc/21/19/91/171211991.db2.gz SPHRJZBOFYIKMC-UHFFFAOYSA-N 1 1 179.219 0.425 50 30 in-vitro ACEAMO C=CCOC(=O)[C@@H]([NH3+])CCSC 35224251 171212699 /nfs/dbraw/zinc/21/26/99/171212699.db2.gz LYFIDLJDRXPGEI-ZETCQYMHSA-N 1 1 189.280 0.796 50 30 in-vitro ACEAMO N#CCC[N@H+]1CCC[C@H](O)C1 40162307 171217787 /nfs/dbraw/zinc/21/77/87/171217787.db2.gz NMKZYSKALMMFRX-QMMMGPOBSA-N 1 1 154.213 0.357 50 30 ACEAMO N#CCC[N@@H+]1CCC[C@H](O)C1 40162307 171217789 /nfs/dbraw/zinc/21/77/89/171217789.db2.gz NMKZYSKALMMFRX-QMMMGPOBSA-N 1 1 154.213 0.357 50 30 ACEAMO N#CCC[N@H+]1CCC[C@@H](O)C1 40162308 171217820 /nfs/dbraw/zinc/21/78/20/171217820.db2.gz NMKZYSKALMMFRX-MRVPVSSYSA-N 1 1 154.213 0.357 50 30 ACEAMO N#CCC[N@@H+]1CCC[C@@H](O)C1 40162308 171217822 /nfs/dbraw/zinc/21/78/22/171217822.db2.gz NMKZYSKALMMFRX-MRVPVSSYSA-N 1 1 154.213 0.357 50 30 ACEAMO CC#CC[N@@H+]1CCC[C@@](F)(CO)C1 306997700 351980193 /nfs/dbraw/zinc/98/01/93/351980193.db2.gz XFZOFLMMLHHVKZ-JTQLQIEISA-N 1 1 185.242 0.806 50 30 ACEAMO CC#CC[N@H+]1CCC[C@@](F)(CO)C1 306997700 351980194 /nfs/dbraw/zinc/98/01/94/351980194.db2.gz XFZOFLMMLHHVKZ-JTQLQIEISA-N 1 1 185.242 0.806 50 30 ACEAMO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2CO 403190 342938297 /nfs/dbraw/zinc/93/82/97/342938297.db2.gz GAFZBOMPQVRGKU-UTLUCORTSA-N 1 1 167.252 0.875 50 30 in-vitro ACEAMO Cc1cc(C)nc(NC2=[NH+]CCN2)n1 1305643 342944391 /nfs/dbraw/zinc/94/43/91/342944391.db2.gz UDAMUGSKIRLLFS-UHFFFAOYSA-N 1 1 191.238 0.274 50 30 ACEAMO C[NH+]1CCN(/N=C/c2ccco2)CC1 2360147 342971503 /nfs/dbraw/zinc/97/15/03/342971503.db2.gz BVOXDOALFKXOSH-PKNBQFBNSA-N 1 1 193.250 0.861 50 30 ACEAMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CO 4521587 342992336 /nfs/dbraw/zinc/99/23/36/342992336.db2.gz GAFZBOMPQVRGKU-LPEHRKFASA-N 1 1 167.252 0.875 50 30 in-vitro ACEAMO CC(C)[N@@H+](C)C[C@H]1CO1 5066667 342998728 /nfs/dbraw/zinc/99/87/28/342998728.db2.gz KRSKXWNYUQDZLG-ZETCQYMHSA-N 1 1 129.203 0.725 50 30 in-vitro ACEAMO CC(C)[N@@H+](C)C[C@@H]1CO1 5066656 342998796 /nfs/dbraw/zinc/99/87/96/342998796.db2.gz KRSKXWNYUQDZLG-SSDOTTSWSA-N 1 1 129.203 0.725 50 30 in-vitro ACEAMO C[C@H]1CCC[N@@H+](C/C(N)=N/O)C1 12336823 343028441 /nfs/dbraw/zinc/02/84/41/343028441.db2.gz XCWPFQBBRPXPRU-ZETCQYMHSA-N 1 1 171.244 0.465 50 30 ACEAMO CC[C@@](C)([NH3+])C#N 13354829 343034075 /nfs/dbraw/zinc/03/40/75/343034075.db2.gz JCLSEQJEXYHVTC-RXMQYKEDSA-N 1 1 98.149 0.637 50 30 ACEAMO CC[C@](C)([NH3+])C#N 13354824 343034196 /nfs/dbraw/zinc/03/41/96/343034196.db2.gz JCLSEQJEXYHVTC-YFKPBYRVSA-N 1 1 98.149 0.637 50 30 ACEAMO C#C[C@]1(O)CC[N@H+](C)C[C@H]1C 15635773 343042559 /nfs/dbraw/zinc/04/25/59/343042559.db2.gz PNHQZPZHXOIOBF-BDAKNGLRSA-N 1 1 153.225 0.322 50 30 ACEAMO C#C[C@]1(O)CC[N@H+](C)C[C@@H]1C 15635775 343042813 /nfs/dbraw/zinc/04/28/13/343042813.db2.gz PNHQZPZHXOIOBF-IUCAKERBSA-N 1 1 153.225 0.322 50 30 ACEAMO CN(C)C=[NH+]c1n[nH]cc1C#N 18044423 343047713 /nfs/dbraw/zinc/04/77/13/343047713.db2.gz KHSMXXWEJUQZOF-WEVVVXLNSA-N 1 1 163.184 0.503 50 30 in-vitro ACEAMO Cc1[nH+]ccn1CC#N 19433908 343055146 /nfs/dbraw/zinc/05/51/46/343055146.db2.gz NWZKSTUZKJCCMK-UHFFFAOYSA-N 1 1 121.143 0.715 50 30 in-vitro ACEAMO CN1CC[NH+](CCCC#N)CC1 19480008 343056206 /nfs/dbraw/zinc/05/62/06/343056206.db2.gz KFHQJFCEGVTMSZ-UHFFFAOYSA-N 1 1 167.256 0.538 50 30 in-vitro ACEAMO CC(C)[C@](C)([NH3+])C#N 19851487 343062590 /nfs/dbraw/zinc/06/25/90/343062590.db2.gz CAOHBROWLMCZRP-ZCFIWIBFSA-N 1 1 112.176 0.883 50 30 in-vitro ACEAMO CC(C)[C@@](C)([NH3+])C#N 19851482 343062691 /nfs/dbraw/zinc/06/26/91/343062691.db2.gz CAOHBROWLMCZRP-LURJTMIESA-N 1 1 112.176 0.883 50 30 ACEAMO CC12CN3CC[N@@H+](CC(C3)[C@@]13CO3)C2 22457818 343081209 /nfs/dbraw/zinc/08/12/09/343081209.db2.gz WOJWBFCXFMXEDW-ILDUYXDCSA-N 1 1 194.278 0.023 50 30 ACEAMO CC12CN3CC[N@@H+](CC(C3)/C1=N\O)C2 22939148 343083029 /nfs/dbraw/zinc/08/30/29/343083029.db2.gz RPOOBTYCPXMBNZ-PKNBQFBNSA-N 1 1 195.266 0.084 50 30 ACEAMO C[C@H](C#N)C[NH+](C)C 26442949 343088420 /nfs/dbraw/zinc/08/84/20/343088420.db2.gz DVPWXHWDYIFFGG-ZCFIWIBFSA-N 1 1 112.176 0.708 50 30 ACEAMO C[N@H+](CCO)Cc1ccccc1C#N 31945814 343094515 /nfs/dbraw/zinc/09/45/15/343094515.db2.gz VMJLEXUMWRWVET-UHFFFAOYSA-N 1 1 190.246 0.982 50 30 ACEAMO C[N@@H+](CCO)Cc1ccccc1C#N 31945814 343094518 /nfs/dbraw/zinc/09/45/18/343094518.db2.gz VMJLEXUMWRWVET-UHFFFAOYSA-N 1 1 190.246 0.982 50 30 ACEAMO C[N@@H+](CCO)Cc1cccc(C#N)c1 31945965 343094804 /nfs/dbraw/zinc/09/48/04/343094804.db2.gz PWBRTHBTRXXYEA-UHFFFAOYSA-N 1 1 190.246 0.982 50 30 in-vitro ACEAMO CCc1[nH+]ccn1CC#N 33414639 343104651 /nfs/dbraw/zinc/10/46/51/343104651.db2.gz QGRTXXSRTQNWAE-UHFFFAOYSA-N 1 1 135.170 0.969 50 30 in-vitro ACEAMO C[N@@H+]1CC[C@H](C#N)C1 34539552 343121044 /nfs/dbraw/zinc/12/10/44/343121044.db2.gz QXYSYYCPALRMRV-ZCFIWIBFSA-N 1 1 110.160 0.462 50 30 in-vitro ACEAMO C[N@H+]1CC[C@H](C#N)C1 34539552 343121045 /nfs/dbraw/zinc/12/10/45/343121045.db2.gz QXYSYYCPALRMRV-ZCFIWIBFSA-N 1 1 110.160 0.462 50 30 in-vitro ACEAMO C[N@@H+]1CC[C@@H](C#N)C1 34539554 343121199 /nfs/dbraw/zinc/12/11/99/343121199.db2.gz QXYSYYCPALRMRV-LURJTMIESA-N 1 1 110.160 0.462 50 30 in-vitro ACEAMO C[N@H+]1CC[C@@H](C#N)C1 34539554 343121200 /nfs/dbraw/zinc/12/12/00/343121200.db2.gz QXYSYYCPALRMRV-LURJTMIESA-N 1 1 110.160 0.462 50 30 in-vitro ACEAMO C[N@@H+](C[C@@H]1CO1)C1CC1 37081089 343158681 /nfs/dbraw/zinc/15/86/81/343158681.db2.gz YCHKICCQWVCYON-SSDOTTSWSA-N 1 1 127.187 0.479 50 30 in-vitro ACEAMO C[N@@H+](C[C@H]1CO1)C1CC1 37081090 343158701 /nfs/dbraw/zinc/15/87/01/343158701.db2.gz YCHKICCQWVCYON-ZETCQYMHSA-N 1 1 127.187 0.479 50 30 in-vitro ACEAMO CN(C)c1cc[nH+]c(N)c1C#N 39136152 343204154 /nfs/dbraw/zinc/20/41/54/343204154.db2.gz JYHDOIVCIUAVJQ-UHFFFAOYSA-N 1 1 162.196 0.601 50 30 ACEAMO C#C[C@@]1(O)CC[N@H+](C)C[C@H]1C 39404782 343211944 /nfs/dbraw/zinc/21/19/44/343211944.db2.gz PNHQZPZHXOIOBF-RKDXNWHRSA-N 1 1 153.225 0.322 50 30 ACEAMO C#C[C@@]1(O)CC[N@H+](C)C[C@@H]1C 39404783 343211967 /nfs/dbraw/zinc/21/19/67/343211967.db2.gz PNHQZPZHXOIOBF-DTWKUNHWSA-N 1 1 153.225 0.322 50 30 ACEAMO CC1=CC(=O)C(C)(C)[NH2+]C1 54954718 343332033 /nfs/dbraw/zinc/33/20/33/343332033.db2.gz SKNFWIOLLHPFOP-UHFFFAOYSA-N 1 1 139.198 0.884 50 30 ACEAMO C#CCNC(=O)C[N@H+](C)[C@@H](C)C1CC1 65564177 343408492 /nfs/dbraw/zinc/40/84/92/343408492.db2.gz HTEJDHOPDZXQLU-VIFPVBQESA-N 1 1 194.278 0.466 50 30 ACEAMO CCC[N@@H+](CC)CC#CCO 65740995 343408939 /nfs/dbraw/zinc/40/89/39/343408939.db2.gz HVWXQVWZOOYZKU-UHFFFAOYSA-N 1 1 155.241 0.714 50 30 in-vitro ACEAMO C[N@H+]1CCC[C@@H](/C(N)=N/O)C1 70663353 343522598 /nfs/dbraw/zinc/52/25/98/343522598.db2.gz ASTGCFFFALEDKG-ZCFIWIBFSA-N 1 1 157.217 0.075 50 30 in-vitro ACEAMO C[N@H+]1CCC[C@H](/C(N)=N/O)C1 70663352 343522776 /nfs/dbraw/zinc/52/27/76/343522776.db2.gz ASTGCFFFALEDKG-LURJTMIESA-N 1 1 157.217 0.075 50 30 in-vitro ACEAMO C[N@H+]1CCc2nc(N)c(C#N)cc2C1 71790355 343559037 /nfs/dbraw/zinc/55/90/37/343559037.db2.gz SBIXNVLNBYDQAY-UHFFFAOYSA-N 1 1 188.234 0.523 50 30 in-vitro ACEAMO O=CCCC[NH+]1CCOCC1 79828073 343589707 /nfs/dbraw/zinc/58/97/07/343589707.db2.gz ZZGKOQRMQKGEOX-UHFFFAOYSA-N 1 1 157.213 0.298 50 30 ACEAMO CN1CC[N@H+](C)C[C@H]1CC#N 82163108 343595648 /nfs/dbraw/zinc/59/56/48/343595648.db2.gz RCNVUOMIKSCKCH-MRVPVSSYSA-N 1 1 153.229 0.146 50 30 in-vitro ACEAMO CN1CC[N@@H+](C)C[C@H]1CC#N 82163108 343595649 /nfs/dbraw/zinc/59/56/49/343595649.db2.gz RCNVUOMIKSCKCH-MRVPVSSYSA-N 1 1 153.229 0.146 50 30 in-vitro ACEAMO C#CCOCC1=CCC[N@H+](C)C1 96028239 343692951 /nfs/dbraw/zinc/69/29/51/343692951.db2.gz CANUMEYKSDTSPH-UHFFFAOYSA-N 1 1 165.236 0.898 50 30 ACEAMO CC12CN3CC[N@@H+](CC(C3)/C1=N/O)C2 100752692 343720371 /nfs/dbraw/zinc/72/03/71/343720371.db2.gz RPOOBTYCPXMBNZ-LUAWRHEFSA-N 1 1 195.266 0.084 50 30 ACEAMO CS/C(=N\C#N)N1CC[NH+](C)CC1 100920166 343721068 /nfs/dbraw/zinc/72/10/68/343721068.db2.gz YYRSZZUJHYKOGH-NTMALXAHSA-N 1 1 198.295 0.434 50 30 ACEAMO CCOC(O)=C([N+]#N)C(N)=O 137720656 343986814 /nfs/dbraw/zinc/98/68/14/343986814.db2.gz HQMZTUKHKKQACW-UHFFFAOYSA-O 1 1 158.137 0.088 50 30 ACEAMO C=CCCOC(=O)C[NH3+] 149909046 344073192 /nfs/dbraw/zinc/07/31/92/344073192.db2.gz VSSXUUMLRNOMAA-UHFFFAOYSA-N 1 1 129.159 0.064 50 30 ACEAMO C[C@H](O)C[N@@H+](C)[C@@H](C)CC#N 225885244 344488941 /nfs/dbraw/zinc/48/89/41/344488941.db2.gz DYWMGDXLWZTVRY-YUMQZZPRSA-N 1 1 156.229 0.601 50 30 ACEAMO C[C@H](O)C[N@H+](C)[C@@H](C)CC#N 225885244 344488940 /nfs/dbraw/zinc/48/89/40/344488940.db2.gz DYWMGDXLWZTVRY-YUMQZZPRSA-N 1 1 156.229 0.601 50 30 ACEAMO C[C@H](O)C[N@H+](C)[C@H](C)CC#N 235549477 344753831 /nfs/dbraw/zinc/75/38/31/344753831.db2.gz DYWMGDXLWZTVRY-SFYZADRCSA-N 1 1 156.229 0.601 50 30 ACEAMO C[C@H](O)C[N@@H+](C)[C@H](C)CC#N 235549477 344753833 /nfs/dbraw/zinc/75/38/33/344753833.db2.gz DYWMGDXLWZTVRY-SFYZADRCSA-N 1 1 156.229 0.601 50 30 ACEAMO ON=C1CC[N@H+](C2CC2)C1 252391116 344894240 /nfs/dbraw/zinc/89/42/40/344894240.db2.gz ZEFAMWXGEAKIGW-UHFFFAOYSA-N 1 1 140.186 0.685 50 30 ACEAMO C#CC(C)(C)[C@H]([NH3+])C(=O)OCC 409438934 346702894 /nfs/dbraw/zinc/70/28/94/346702894.db2.gz PMZXQXWIJWSZNP-SSDOTTSWSA-N 1 1 169.224 0.536 50 30 ACEAMO C#CC(C)(C)[C@@H]([NH3+])C(=O)OCC 409438947 346702941 /nfs/dbraw/zinc/70/29/41/346702941.db2.gz PMZXQXWIJWSZNP-ZETCQYMHSA-N 1 1 169.224 0.536 50 30 ACEAMO C[C@@H]1CCC[N@@H+](C/C(N)=N/O)C1 12336822 351363086 /nfs/dbraw/zinc/36/30/86/351363086.db2.gz XCWPFQBBRPXPRU-SSDOTTSWSA-N 1 1 171.244 0.465 50 30 ACEAMO C[C@@H]1C[NH+](C[C@H]2CO2)C[C@@H](C)O1 17299904 351382688 /nfs/dbraw/zinc/38/26/88/351382688.db2.gz XSNUGTDPHXUKCZ-HLTSFMKQSA-N 1 1 171.240 0.494 50 30 ACEAMO C[C@@]([NH3+])(C#N)C1CC1 19230042 351387367 /nfs/dbraw/zinc/38/73/67/351387367.db2.gz VGFGZZVMDIZSTI-ZCFIWIBFSA-N 1 1 110.160 0.637 50 30 ACEAMO C[C@@H]1CCCC[N@H+]1C/C(N)=N/O 19472746 351391131 /nfs/dbraw/zinc/39/11/31/351391131.db2.gz GVZDABQVSXRGAK-SSDOTTSWSA-N 1 1 171.244 0.607 50 30 in-vitro ACEAMO CC(C)([NH3+])C#N 19735185 351394582 /nfs/dbraw/zinc/39/45/82/351394582.db2.gz JQULXIOYDDCNGR-UHFFFAOYSA-N 1 1 84.122 0.247 50 30 in-vitro ACEAMO C[C@@H]1C[NH+](C[C@@H]2CO2)C[C@@H](C)O1 20285270 351404422 /nfs/dbraw/zinc/40/44/22/351404422.db2.gz XSNUGTDPHXUKCZ-IWSPIJDZSA-N 1 1 171.240 0.494 50 30 ACEAMO C#CC[N@@H+]1CCC[C@@H](C(=O)OC)C1 112336929 351723020 /nfs/dbraw/zinc/72/30/20/351723020.db2.gz PNCOYPCTFNKJQQ-SECBINFHSA-N 1 1 181.235 0.505 50 30 ACEAMO CC#CC[N@@H+]1CCC[C@](F)(CO)C1 306997727 351980160 /nfs/dbraw/zinc/98/01/60/351980160.db2.gz XFZOFLMMLHHVKZ-SNVBAGLBSA-N 1 1 185.242 0.806 50 30 ACEAMO CC#CC[N@H+]1CCC[C@](F)(CO)C1 306997727 351980161 /nfs/dbraw/zinc/98/01/61/351980161.db2.gz XFZOFLMMLHHVKZ-SNVBAGLBSA-N 1 1 185.242 0.806 50 30 ACEAMO CC12CN3C[NH+](C1)CC(C)(C3)C2=NO 19323089 371625330 /nfs/dbraw/zinc/62/53/30/371625330.db2.gz JHRKPNVDOPKCMX-UHFFFAOYSA-N 1 1 195.266 0.432 50 30 biogenic ACEAMO C#CC[N@@H+]1CCC[C@H](C(=O)OC)C1 97989633 371657338 /nfs/dbraw/zinc/65/73/38/371657338.db2.gz PNCOYPCTFNKJQQ-VIFPVBQESA-N 1 1 181.235 0.505 50 30 ACEAMO CC12CN3CC[N@@H+](CC(C3)[C@]13CO3)C2 102061333 409448412 /nfs/dbraw/zinc/44/84/12/409448412.db2.gz WOJWBFCXFMXEDW-VQXHTEKXSA-N 1 1 194.278 0.023 50 30 ACEAMO C[C@@H]1C[N@@H+](C)CC/C1=N\O 15986998 629681402 /nfs/dbraw/zinc/68/14/02/629681402.db2.gz MIAZXTJATUTJQW-UCTBAKFRSA-N 1 1 142.202 0.788 50 30 ACEAMO C#CCC[N@H+](C)CC 82493767 630843357 /nfs/dbraw/zinc/84/33/57/630843357.db2.gz DOPSSTFTQBFBJE-UHFFFAOYSA-N 1 1 111.188 0.961 50 30 ACEAMO N#CCCCn1c[nH+]c(N)c1 685951281 537833486 /nfs/dbraw/zinc/83/34/86/537833486.db2.gz VRIZPKNJROYWTI-UHFFFAOYSA-N 1 1 150.185 0.769 50 30 ACEAMO C#C[C@@H]1CCC[N@@H+]1C 140686597 537992832 /nfs/dbraw/zinc/99/28/32/537992832.db2.gz HRYWNBGSIQAWKD-SSDOTTSWSA-N 1 1 109.172 0.714 50 30 ACEAMO C#C[C@H]1CCC[N@@H+]1C 140686427 537996215 /nfs/dbraw/zinc/99/62/15/537996215.db2.gz HRYWNBGSIQAWKD-ZETCQYMHSA-N 1 1 109.172 0.714 50 30 ACEAMO