smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[NH2+]CC(=O)NCC(=O)NC 82239406 572017879 /nfs/dbraw/zinc/01/78/79/572017879.db2.gz GAZCKHSIYLNLFV-UHFFFAOYSA-N 1 1 183.211 -1.929 20 30 AAEDMO C#CC[NH2+]CC(=O)NCC(=O)N(C)C 82239416 572018028 /nfs/dbraw/zinc/01/80/28/572018028.db2.gz WYOBODAHVWOYBN-UHFFFAOYSA-N 1 1 197.238 -1.586 20 30 AAEDMO C#CC[NH2+]CC(=O)NCC(N)=O 82239402 572018404 /nfs/dbraw/zinc/01/84/04/572018404.db2.gz GFQSIULUSBEMLP-UHFFFAOYSA-N 1 1 169.184 -2.189 20 30 AAEDMO C#CC[NH2+]CC(=O)N[C@@H](C)C(N)=O 86156777 572876157 /nfs/dbraw/zinc/87/61/57/572876157.db2.gz KDNZUTKWTQQIIB-LURJTMIESA-N 1 1 183.211 -1.801 20 30 AAEDMO C#CCNCC(=O)NCC[NH+](C)C 86156666 572876439 /nfs/dbraw/zinc/87/64/39/572876439.db2.gz PBNISPRTYBXUPN-UHFFFAOYSA-N 1 1 183.255 -1.113 20 30 AAEDMO C[N@@H+](CCO)CC(=O)NCCC#N 49633853 573017885 /nfs/dbraw/zinc/01/78/85/573017885.db2.gz MIYZDYSVYLLLNN-UHFFFAOYSA-N 1 1 185.227 -1.060 20 30 AAEDMO C#CCN(C)C(=O)[C@H]([NH3+])CC(N)=O 129989969 573422404 /nfs/dbraw/zinc/42/24/04/573422404.db2.gz FOXYLJAXFHCCAR-ZCFIWIBFSA-N 1 1 183.211 -1.719 20 30 AAEDMO CC[NH2+]CC(=O)N[C@H]1CNC[C@@H]1C#N 308865811 573462167 /nfs/dbraw/zinc/46/21/67/573462167.db2.gz FJCPPOFHVLUKJF-YUMQZZPRSA-N 1 1 196.254 -1.176 20 30 AAEDMO CC[NH2+]CC(=O)N[C@@H]1CNC[C@@H]1C#N 308865809 573462892 /nfs/dbraw/zinc/46/28/92/573462892.db2.gz FJCPPOFHVLUKJF-JGVFFNPUSA-N 1 1 196.254 -1.176 20 30 AAEDMO CC[NH2+]CC(=O)N[C@H]1CNC[C@H]1C#N 308865810 573463264 /nfs/dbraw/zinc/46/32/64/573463264.db2.gz FJCPPOFHVLUKJF-SFYZADRCSA-N 1 1 196.254 -1.176 20 30 AAEDMO CN1CC[N@@H+](C)C[C@H]1/C(N)=N/O 84928366 573929015 /nfs/dbraw/zinc/92/90/15/573929015.db2.gz HAVQFZUCJSUNLZ-LURJTMIESA-N 1 1 172.232 -1.021 20 30 AAEDMO C=CCNC(=O)CNC(=O)C[NH+](C)C 679123887 486951702 /nfs/dbraw/zinc/95/17/02/486951702.db2.gz MHFSFNHTKXSZMK-UHFFFAOYSA-N 1 1 199.254 -1.034 20 30 AAEDMO O=[N+]([O-])CC[NH2+]CC#CCO 905357452 582648161 /nfs/dbraw/zinc/64/81/61/582648161.db2.gz LSFMSCDMZBTKFA-UHFFFAOYSA-N 1 1 158.157 -1.152 20 30 AAEDMO C#CC[N@H+](CCO)CCOCCO 761111029 582811276 /nfs/dbraw/zinc/81/12/76/582811276.db2.gz RHUBUTXHZXWBKZ-UHFFFAOYSA-N 1 1 187.239 -1.077 20 30 AAEDMO C#CCNC(=O)CC[N@H+](C)CC(N)=O 815017590 582982540 /nfs/dbraw/zinc/98/25/40/582982540.db2.gz PUMAZCNHENSFIM-UHFFFAOYSA-N 1 1 197.238 -1.457 20 30 AAEDMO C#CC[N@@H+](C)CCCNC(=O)C(N)=O 823188327 583039481 /nfs/dbraw/zinc/03/94/81/583039481.db2.gz QFEXPSNSAJKQCW-UHFFFAOYSA-N 1 1 197.238 -1.457 20 30 AAEDMO N#C[C@H]1CNC[C@H]1NC(=O)[C@H]1C[C@H]1[NH3+] 834495211 583086182 /nfs/dbraw/zinc/08/61/82/583086182.db2.gz SWYSIQFCHXKCOE-RULNZFCNSA-N 1 1 194.238 -1.439 20 30 AAEDMO N#C[C@@H]1CNC[C@H]1NC(=O)[C@H]1C[C@H]1[NH3+] 834495213 583086481 /nfs/dbraw/zinc/08/64/81/583086481.db2.gz SWYSIQFCHXKCOE-ULAWRXDQSA-N 1 1 194.238 -1.439 20 30 AAEDMO N#C[C@@H]1CNC[C@@H]1NC(=O)[C@H]1C[C@H]1[NH3+] 834495206 583086771 /nfs/dbraw/zinc/08/67/71/583086771.db2.gz SWYSIQFCHXKCOE-CWKFCGSDSA-N 1 1 194.238 -1.439 20 30 AAEDMO N#C[C@H]1CNC[C@@H]1NC(=O)[C@H]1C[C@H]1[NH3+] 834495210 583086821 /nfs/dbraw/zinc/08/68/21/583086821.db2.gz SWYSIQFCHXKCOE-HSNKUXOKSA-N 1 1 194.238 -1.439 20 30 AAEDMO C#CC[NH2+][C@@]1(C(N)=O)CCOC1 847051536 583161364 /nfs/dbraw/zinc/16/13/64/583161364.db2.gz HUDIWKHLRZIEGT-QMMMGPOBSA-N 1 1 168.196 -1.146 20 30 AAEDMO C#CC[NH2+][C@]1(C(N)=O)CCOC1 847051531 583161530 /nfs/dbraw/zinc/16/15/30/583161530.db2.gz HUDIWKHLRZIEGT-MRVPVSSYSA-N 1 1 168.196 -1.146 20 30 AAEDMO C#CCOCC[N@@H+]1C[C@H](O)[C@H](O)C1 851800411 583195714 /nfs/dbraw/zinc/19/57/14/583195714.db2.gz YUGFHALSSXTETM-DTORHVGOSA-N 1 1 185.223 -1.326 20 30 AAEDMO C[NH2+][C@@H](C)C(=O)N[C@H]1CNC[C@H]1C#N 852828437 583211943 /nfs/dbraw/zinc/21/19/43/583211943.db2.gz XVKZVAXLPQKDHF-RNJXMRFFSA-N 1 1 196.254 -1.178 20 30 AAEDMO C[NH2+][C@@H](C)C(=O)N[C@@H]1CNC[C@@H]1C#N 852828435 583212509 /nfs/dbraw/zinc/21/25/09/583212509.db2.gz XVKZVAXLPQKDHF-BIIVOSGPSA-N 1 1 196.254 -1.178 20 30 AAEDMO C[NH2+][C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C#N 852828436 583212782 /nfs/dbraw/zinc/21/27/82/583212782.db2.gz XVKZVAXLPQKDHF-FXQIFTODSA-N 1 1 196.254 -1.178 20 30 AAEDMO C[NH2+][C@@H](C)C(=O)N[C@@H]1CNC[C@H]1C#N 852828438 583212873 /nfs/dbraw/zinc/21/28/73/583212873.db2.gz XVKZVAXLPQKDHF-XLPZGREQSA-N 1 1 196.254 -1.178 20 30 AAEDMO C[C@@H]([NH3+])CC(=O)N[C@H]1CNC[C@H]1C#N 870940658 583349846 /nfs/dbraw/zinc/34/98/46/583349846.db2.gz LEPHIEJLBDHRIR-PRJMDXOYSA-N 1 1 196.254 -1.049 20 30 AAEDMO C[C@@H]([NH3+])CC(=O)N[C@@H]1CNC[C@H]1C#N 870940631 583350091 /nfs/dbraw/zinc/35/00/91/583350091.db2.gz LEPHIEJLBDHRIR-BWZBUEFSSA-N 1 1 196.254 -1.049 20 30 AAEDMO C[C@@H]([NH3+])CC(=O)N[C@H]1CNC[C@@H]1C#N 870940655 583350128 /nfs/dbraw/zinc/35/01/28/583350128.db2.gz LEPHIEJLBDHRIR-CSMHCCOUSA-N 1 1 196.254 -1.049 20 30 AAEDMO C[C@@H]([NH3+])CC(=O)N[C@@H]1CNC[C@@H]1C#N 870940657 583350233 /nfs/dbraw/zinc/35/02/33/583350233.db2.gz LEPHIEJLBDHRIR-GJMOJQLCSA-N 1 1 196.254 -1.049 20 30 AAEDMO COCC#CC[N@@H+]1C[C@H](O)[C@H](O)C1 307738970 491069644 /nfs/dbraw/zinc/06/96/44/491069644.db2.gz XXLIRARNGQDTSH-DTORHVGOSA-N 1 1 185.223 -1.326 20 30 AAEDMO COCC#CC[N@H+]1C[C@H](O)[C@H](O)C1 307738970 491069645 /nfs/dbraw/zinc/06/96/45/491069645.db2.gz XXLIRARNGQDTSH-DTORHVGOSA-N 1 1 185.223 -1.326 20 30 AAEDMO N#CCNC(=O)C[N@H+]1CC[C@H](O)C1 61707952 1188772771 /nfs/dbraw/zinc/77/27/71/1188772771.db2.gz LALWALYQVVOUEN-ZETCQYMHSA-N 1 1 183.211 -1.307 20 30 AAEDMO N#CCNC(=O)C[N@@H+]1CC[C@H](O)C1 61707952 1188772774 /nfs/dbraw/zinc/77/27/74/1188772774.db2.gz LALWALYQVVOUEN-ZETCQYMHSA-N 1 1 183.211 -1.307 20 30 AAEDMO O=C(NO)[C@@H]1C[N@@H+]2CCCN1CC2 307131220 1188805486 /nfs/dbraw/zinc/80/54/86/1188805486.db2.gz GQGWYNDWVNCYJJ-ZETCQYMHSA-N 1 1 185.227 -1.118 20 30 AAEDMO O=C(NO)[C@H]1C[N@@H+]2CCCN1CC2 307131218 1188805640 /nfs/dbraw/zinc/80/56/40/1188805640.db2.gz GQGWYNDWVNCYJJ-SSDOTTSWSA-N 1 1 185.227 -1.118 20 30 AAEDMO C#CCNC(=O)C[NH2+]C1(C(N)=O)CC1 389281101 1188820667 /nfs/dbraw/zinc/82/06/67/1188820667.db2.gz RUJCNXOQFFMXLY-UHFFFAOYSA-N 1 1 195.222 -1.657 20 30 AAEDMO C#CC(=O)N1CC([N@@H+]2CC[C@@H](O)C2)C1 1335500659 1188837180 /nfs/dbraw/zinc/83/71/80/1188837180.db2.gz SOLRDMFQHYDPJZ-SECBINFHSA-N 1 1 194.234 -1.103 20 30 AAEDMO C#CC(=O)N1CC([N@H+]2CC[C@@H](O)C2)C1 1335500659 1188837184 /nfs/dbraw/zinc/83/71/84/1188837184.db2.gz SOLRDMFQHYDPJZ-SECBINFHSA-N 1 1 194.234 -1.103 20 30 AAEDMO N#C[C@H]1CNC[C@H]1NC(=O)CCC[NH3+] 309023769 697775634 /nfs/dbraw/zinc/77/56/34/697775634.db2.gz YTFDUOPYQBHUHN-JGVFFNPUSA-N 1 1 196.254 -1.047 20 30 AAEDMO N#C[C@@H]1CNC[C@H]1NC(=O)CCC[NH3+] 309023768 697775748 /nfs/dbraw/zinc/77/57/48/697775748.db2.gz YTFDUOPYQBHUHN-HTQZYQBOSA-N 1 1 196.254 -1.047 20 30 AAEDMO N#C[C@@H]1CNC[C@@H]1NC(=O)CCC[NH3+] 309023770 697775781 /nfs/dbraw/zinc/77/57/81/697775781.db2.gz YTFDUOPYQBHUHN-SFYZADRCSA-N 1 1 196.254 -1.047 20 30 AAEDMO N#C[C@H]1CNC[C@@H]1NC(=O)CCC[NH3+] 309023771 697775803 /nfs/dbraw/zinc/77/58/03/697775803.db2.gz YTFDUOPYQBHUHN-YUMQZZPRSA-N 1 1 196.254 -1.047 20 30 AAEDMO C[NH2+]CCC(=O)N[C@@H]1CNC[C@@H]1C#N 389963161 698011542 /nfs/dbraw/zinc/01/15/42/698011542.db2.gz WMPVQCZPARTPIM-JGVFFNPUSA-N 1 1 196.254 -1.176 20 30 AAEDMO C[NH2+]CCC(=O)N[C@H]1CNC[C@H]1C#N 389963162 698011588 /nfs/dbraw/zinc/01/15/88/698011588.db2.gz WMPVQCZPARTPIM-SFYZADRCSA-N 1 1 196.254 -1.176 20 30 AAEDMO C[NH2+]CCC(=O)N[C@@H]1CNC[C@H]1C#N 389963158 698011652 /nfs/dbraw/zinc/01/16/52/698011652.db2.gz WMPVQCZPARTPIM-HTQZYQBOSA-N 1 1 196.254 -1.176 20 30 AAEDMO C[NH2+]CCC(=O)N[C@H]1CNC[C@@H]1C#N 389963163 698011658 /nfs/dbraw/zinc/01/16/58/698011658.db2.gz WMPVQCZPARTPIM-YUMQZZPRSA-N 1 1 196.254 -1.176 20 30 AAEDMO C#CC[N@@H+]1C[C@@H](O)[C@H](NC(C)=O)C1 1076650081 698193805 /nfs/dbraw/zinc/19/38/05/698193805.db2.gz PDRKROJQAOAWGM-RKDXNWHRSA-N 1 1 182.223 -1.199 20 30 AAEDMO C#CC[N@H+]1C[C@@H](O)[C@H](NC(C)=O)C1 1076650081 698193806 /nfs/dbraw/zinc/19/38/06/698193806.db2.gz PDRKROJQAOAWGM-RKDXNWHRSA-N 1 1 182.223 -1.199 20 30 AAEDMO C#CC[N@@H+]1C[C@H](O)[C@H](NC(C)=O)C1 1083295818 698194709 /nfs/dbraw/zinc/19/47/09/698194709.db2.gz PDRKROJQAOAWGM-BDAKNGLRSA-N 1 1 182.223 -1.199 20 30 AAEDMO C#CC[N@H+]1C[C@H](O)[C@H](NC(C)=O)C1 1083295818 698194712 /nfs/dbraw/zinc/19/47/12/698194712.db2.gz PDRKROJQAOAWGM-BDAKNGLRSA-N 1 1 182.223 -1.199 20 30 AAEDMO C#CCNC(=O)C[N@H+]1CC[C@H](O)C1 61709087 343362058 /nfs/dbraw/zinc/36/20/58/343362058.db2.gz YUMFJVNSYOZXDR-QMMMGPOBSA-N 1 1 182.223 -1.198 20 30 AAEDMO C#CCNC(=O)C[N@@H+]1CC[C@H](O)C1 61709087 343362059 /nfs/dbraw/zinc/36/20/59/343362059.db2.gz YUMFJVNSYOZXDR-QMMMGPOBSA-N 1 1 182.223 -1.198 20 30 AAEDMO C#CCNCC(=O)N1CC[NH2+]CC1 82635193 166021960 /nfs/dbraw/zinc/02/19/60/166021960.db2.gz YZGNRAUJCQJHSD-UHFFFAOYSA-N 1 1 181.239 -1.359 20 30 AAEDMO C#CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O 37487582 166027889 /nfs/dbraw/zinc/02/78/89/166027889.db2.gz SNJVKENPYDRUAO-RNFRBKRXSA-N 1 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ZQSRNIXPMLJYGF-UHFFFAOYSA-N 1 1 170.212 -1.340 20 30 AAEDMO CN1CCN(/C(N)=[NH+]\O)CC1 39081145 343196933 /nfs/dbraw/zinc/19/69/33/343196933.db2.gz JXVYVKVMVOGMAX-UHFFFAOYSA-N 1 1 158.205 -1.062 20 30 AAEDMO C#CCNC(=O)CN1CC[NH+](C)CC1 105852173 343737170 /nfs/dbraw/zinc/73/71/70/343737170.db2.gz FUWUEUKOZBQPRJ-UHFFFAOYSA-N 1 1 195.266 -1.017 20 30 AAEDMO CN1CC[N@@H+](C)C[C@@H]1/C(N)=N/O 226054118 344491366 /nfs/dbraw/zinc/49/13/66/344491366.db2.gz HAVQFZUCJSUNLZ-ZCFIWIBFSA-N 1 1 172.232 -1.021 20 30 AAEDMO C[C@H]([NH3+])C(=O)N[C@H]1CNC[C@@H]1C#N 306304705 345184659 /nfs/dbraw/zinc/18/46/59/345184659.db2.gz INGZJPADKKYAIX-ACZMJKKPSA-N 1 1 182.227 -1.439 20 30 AAEDMO C[C@H]([NH3+])C(=O)N[C@H]1CNC[C@H]1C#N 306304708 345184693 /nfs/dbraw/zinc/18/46/93/345184693.db2.gz INGZJPADKKYAIX-XVMARJQXSA-N 1 1 182.227 -1.439 20 30 AAEDMO C[C@H]([NH3+])C(=O)N[C@@H]1CNC[C@@H]1C#N 306304706 345184855 /nfs/dbraw/zinc/18/48/55/345184855.db2.gz INGZJPADKKYAIX-LYFYHCNISA-N 1 1 182.227 -1.439 20 30 AAEDMO 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