smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C=NNC(N)=[NH2+])c(=O)[nH]1 379365793 571759043 /nfs/dbraw/zinc/75/90/43/571759043.db2.gz PWQOVGLBKSPHDR-UHFFFAOYSA-N 1 0 182.187 -1.057 20 30 AAEDRO C[C@H](O)C[NH2+]CC(=O)NCC#N 35604083 571828567 /nfs/dbraw/zinc/82/85/67/571828567.db2.gz XBIGOIPQZAZVTM-LURJTMIESA-N 1 0 171.200 -1.403 20 30 AAEDRO CC[C@H](CO)[NH2+]CC(=O)NCC#N 35603884 571828865 /nfs/dbraw/zinc/82/88/65/571828865.db2.gz AZBCHQNJYFJPLL-SSDOTTSWSA-N 1 0 185.227 -1.013 20 30 AAEDRO CC[C@@H](CO)[NH2+]CC(=O)NCC#N 35603882 571829030 /nfs/dbraw/zinc/82/90/30/571829030.db2.gz AZBCHQNJYFJPLL-ZETCQYMHSA-N 1 0 185.227 -1.013 20 30 AAEDRO C[C@@H](O)C[NH2+]CC(=O)NCC#N 35604085 571829221 /nfs/dbraw/zinc/82/92/21/571829221.db2.gz XBIGOIPQZAZVTM-ZCFIWIBFSA-N 1 0 171.200 -1.403 20 30 AAEDRO C#CC[NH2+]CC(=O)NCC(=O)OC 82343970 572017279 /nfs/dbraw/zinc/01/72/79/572017279.db2.gz ZQESHLQKTFNYSZ-UHFFFAOYSA-N 1 0 184.195 -1.502 20 30 AAEDRO C#CC[NH2+]CC(=O)NCCC(=O)OC 82239385 572017732 /nfs/dbraw/zinc/01/77/32/572017732.db2.gz UTDMMDOQHSTEAO-UHFFFAOYSA-N 1 0 198.222 -1.112 20 30 AAEDRO C#CCNC(=O)C[NH2+]CCOC 82239107 572018040 /nfs/dbraw/zinc/01/80/40/572018040.db2.gz MCXMBTVPOVFDFU-UHFFFAOYSA-N 1 0 170.212 -1.028 20 30 AAEDRO C#CC[NH2+]CC(=O)NCCNC(C)=O 82344039 572019278 /nfs/dbraw/zinc/01/92/78/572019278.db2.gz IQZAWSMMTMPPCS-UHFFFAOYSA-N 1 0 197.238 -1.539 20 30 AAEDRO C=CCNC(=O)CNC(=O)C[NH3+] 37481847 572160073 /nfs/dbraw/zinc/16/00/73/572160073.db2.gz RUEJXPYCCHKVRB-UHFFFAOYSA-N 1 0 171.200 -1.637 20 30 AAEDRO C#CCNC(=O)c1cn(CC[NH3+])nn1 84378758 572547015 /nfs/dbraw/zinc/54/70/15/572547015.db2.gz BXPUNAHCEAUSRS-UHFFFAOYSA-N 1 0 193.210 -1.400 20 30 AAEDRO C=CCNC(=O)CNC(N)=[NH2+] 307663242 572639530 /nfs/dbraw/zinc/63/95/30/572639530.db2.gz XCNFORRLUKIKFH-UHFFFAOYSA-N 1 0 156.189 -1.228 20 30 AAEDRO COCC[NH2+]C/C(N)=N/O 70202838 572661523 /nfs/dbraw/zinc/66/15/23/572661523.db2.gz AZOAZXBQIWXEGY-UHFFFAOYSA-N 1 0 147.178 -1.031 20 30 AAEDRO C#CC[NH2+]CC(=O)NCCCO 86156711 572876140 /nfs/dbraw/zinc/87/61/40/572876140.db2.gz OUAOTMOPIICYCQ-UHFFFAOYSA-N 1 0 170.212 -1.292 20 30 AAEDRO C#CC[NH2+]CC(=O)NCC(=O)OCC 86156864 572876411 /nfs/dbraw/zinc/87/64/11/572876411.db2.gz RIOYCMJPOWFBOC-UHFFFAOYSA-N 1 0 198.222 -1.112 20 30 AAEDRO C#CC[NH2+]CC(=O)NCCC(N)=O 86156781 572876493 /nfs/dbraw/zinc/87/64/93/572876493.db2.gz BJVXECZNXISNFA-UHFFFAOYSA-N 1 0 183.211 -1.799 20 30 AAEDRO C#CC[NH2+]CC(=O)NCCCC(N)=O 86156862 572876607 /nfs/dbraw/zinc/87/66/07/572876607.db2.gz HMBINKRCJVZGRP-UHFFFAOYSA-N 1 0 197.238 -1.409 20 30 AAEDRO C=C(C[NH+](C)C)C(=O)NCC(N)=O 308249338 573050354 /nfs/dbraw/zinc/05/03/54/573050354.db2.gz DNOKYMHPFDFUQW-UHFFFAOYSA-N 1 0 185.227 -1.294 20 30 AAEDRO COCCNC(=[NH2+])NC[C@H](C)O 308238549 573054264 /nfs/dbraw/zinc/05/42/64/573054264.db2.gz RRLNOIWJWYBZRL-LURJTMIESA-N 1 0 175.232 -1.082 20 30 AAEDRO N#CCNC(=O)C[NH2+][C@H](CO)C1CC1 308502814 573144247 /nfs/dbraw/zinc/14/42/47/573144247.db2.gz BHDQSZVFACMUAK-MRVPVSSYSA-N 1 0 197.238 -1.013 20 30 AAEDRO N#CCNC(=O)C[NH2+][C@@H](CO)C1CC1 308502815 573144588 /nfs/dbraw/zinc/14/45/88/573144588.db2.gz BHDQSZVFACMUAK-QMMMGPOBSA-N 1 0 197.238 -1.013 20 30 AAEDRO N/C(CN1CC[NH2+]CC1)=N\O 83119249 573411737 /nfs/dbraw/zinc/41/17/37/573411737.db2.gz LJXMYVZZTUFHAD-UHFFFAOYSA-N 1 0 158.205 -1.362 20 30 AAEDRO CC[NH2+]CC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N 308865811 573462158 /nfs/dbraw/zinc/46/21/58/573462158.db2.gz FJCPPOFHVLUKJF-YUMQZZPRSA-N 1 0 196.254 -1.176 20 30 AAEDRO CC[NH2+]CC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N 308865809 573462883 /nfs/dbraw/zinc/46/28/83/573462883.db2.gz FJCPPOFHVLUKJF-JGVFFNPUSA-N 1 0 196.254 -1.176 20 30 AAEDRO CC[NH2+]CC(=O)N[C@H]1C[NH2+]C[C@H]1C#N 308865810 573463256 /nfs/dbraw/zinc/46/32/56/573463256.db2.gz FJCPPOFHVLUKJF-SFYZADRCSA-N 1 0 196.254 -1.176 20 30 AAEDRO CNC(=O)CCNC(=[NH2+])N(C)C 308397949 573499473 /nfs/dbraw/zinc/49/94/73/573499473.db2.gz GJHGBUISOZDJGE-UHFFFAOYSA-N 1 0 172.232 -1.001 20 30 AAEDRO N/C(=N/O)[C@H]1C[NH2+]CCO1 86656690 573548367 /nfs/dbraw/zinc/54/83/67/573548367.db2.gz WWDPRJSSMQABRC-SCSAIBSYSA-N 1 0 145.162 -1.279 20 30 AAEDRO C=C[C@H](CO)NC(=O)C[NH3+] 717481331 573562628 /nfs/dbraw/zinc/56/26/28/573562628.db2.gz PFQWFVAGCVGJGR-RXMQYKEDSA-N 1 0 144.174 -1.392 20 30 AAEDRO NC(=O)CC[NH2+]CC#CCO 717542592 573703276 /nfs/dbraw/zinc/70/32/76/573703276.db2.gz AHSWQZIRXYMTJW-UHFFFAOYSA-N 1 0 156.185 -1.553 20 30 AAEDRO CNC(NC[C@H](O)COC)=[NH+]C 308430184 573737087 /nfs/dbraw/zinc/73/70/87/573737087.db2.gz ZMOUXECOBPTONG-LURJTMIESA-N 1 0 175.232 -1.212 20 30 AAEDRO CN1CC[N@H+](C)C[C@H]1/C(N)=N/O 84928366 573929014 /nfs/dbraw/zinc/92/90/14/573929014.db2.gz HAVQFZUCJSUNLZ-LURJTMIESA-N 1 0 172.232 -1.021 20 30 AAEDRO CC#CC[NH2+]C(CO)CO 83694791 486840439 /nfs/dbraw/zinc/84/04/39/486840439.db2.gz VDJCYFDZXPEDPD-UHFFFAOYSA-N 1 0 143.186 -1.048 20 30 AAEDRO COCC#CC[NH+](CCO)CCO 677818404 486901402 /nfs/dbraw/zinc/90/14/02/486901402.db2.gz MAVVFLADORMAOH-UHFFFAOYSA-N 1 0 187.239 -1.077 20 30 AAEDRO C=CCNC(=O)C1(O)C[NH2+]C1 116327893 486926943 /nfs/dbraw/zinc/92/69/43/486926943.db2.gz PELICXDBEXVDJT-UHFFFAOYSA-N 1 0 156.185 -1.377 20 30 AAEDRO C#CC[N@@H+](CCO)CCOCCO 761111029 582811272 /nfs/dbraw/zinc/81/12/72/582811272.db2.gz RHUBUTXHZXWBKZ-UHFFFAOYSA-N 1 0 187.239 -1.077 20 30 AAEDRO C=CCNC(=O)CNC(=O)[C@H]1C[C@H]1[NH3+] 818218010 583005518 /nfs/dbraw/zinc/00/55/18/583005518.db2.gz WNSKSUPDPPTLKU-NKWVEPMBSA-N 1 0 197.238 -1.248 20 30 AAEDRO C#CC[N@H+](C)CCCNC(=O)C(N)=O 823188327 583039478 /nfs/dbraw/zinc/03/94/78/583039478.db2.gz QFEXPSNSAJKQCW-UHFFFAOYSA-N 1 0 197.238 -1.457 20 30 AAEDRO C[NH+](C)CC(=O)N[C@H]1C[NH2+]C[C@H]1C#N 834495123 583086450 /nfs/dbraw/zinc/08/64/50/583086450.db2.gz SEKCDGGKJSIGDR-SFYZADRCSA-N 1 0 196.254 -1.224 20 30 AAEDRO C[NH+](C)CC(=O)N[C@@H]1C[NH2+]C[C@H]1C#N 834495120 583086651 /nfs/dbraw/zinc/08/66/51/583086651.db2.gz SEKCDGGKJSIGDR-HTQZYQBOSA-N 1 0 196.254 -1.224 20 30 AAEDRO C[NH+](C)CC(=O)N[C@@H]1C[NH2+]C[C@@H]1C#N 834495122 583086682 /nfs/dbraw/zinc/08/66/82/583086682.db2.gz SEKCDGGKJSIGDR-JGVFFNPUSA-N 1 0 196.254 -1.224 20 30 AAEDRO N#C[C@@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1C[C@H]1[NH3+] 834495206 583086767 /nfs/dbraw/zinc/08/67/67/583086767.db2.gz SWYSIQFCHXKCOE-CWKFCGSDSA-N 1 0 194.238 -1.439 20 30 AAEDRO N#C[C@H]1C[NH2+]C[C@@H]1NC(=O)[C@H]1C[C@H]1[NH3+] 834495210 583086818 /nfs/dbraw/zinc/08/68/18/583086818.db2.gz SWYSIQFCHXKCOE-HSNKUXOKSA-N 1 0 194.238 -1.439 20 30 AAEDRO C[NH+](C)CC(=O)N[C@H]1C[NH2+]C[C@@H]1C#N 834495125 583086834 /nfs/dbraw/zinc/08/68/34/583086834.db2.gz SEKCDGGKJSIGDR-YUMQZZPRSA-N 1 0 196.254 -1.224 20 30 AAEDRO C#CCNC(=O)CC[NH2+]CCO 843060879 583131746 /nfs/dbraw/zinc/13/17/46/583131746.db2.gz QKXOQPNVTUZZQS-UHFFFAOYSA-N 1 0 170.212 -1.292 20 30 AAEDRO C#CCOCC[NH+](CCO)CCO 851750845 583193628 /nfs/dbraw/zinc/19/36/28/583193628.db2.gz GEYPAUFDYOPSMO-UHFFFAOYSA-N 1 0 187.239 -1.077 20 30 AAEDRO C#CCOCC[N@H+]1C[C@H](O)[C@H](O)C1 851800411 583195708 /nfs/dbraw/zinc/19/57/08/583195708.db2.gz YUGFHALSSXTETM-DTORHVGOSA-N 1 0 185.223 -1.326 20 30 AAEDRO C=C[C@H](CO)[NH2+][C@H]1CCC(=O)NC1=O 852714409 583210034 /nfs/dbraw/zinc/21/00/34/583210034.db2.gz OBOPTVKZSLZWGY-RQJHMYQMSA-N 1 0 198.222 -1.072 20 30 AAEDRO C=C[C@H](CO)[NH2+][C@@H]1CCC(=O)NC1=O 852714408 583210120 /nfs/dbraw/zinc/21/01/20/583210120.db2.gz OBOPTVKZSLZWGY-RNFRBKRXSA-N 1 0 198.222 -1.072 20 30 AAEDRO C#CCNC(=O)C[NH2+][C@H](C=C)CO 852713802 583211320 /nfs/dbraw/zinc/21/13/20/583211320.db2.gz NKPYMUCOIBZLGV-MRVPVSSYSA-N 1 0 182.223 -1.128 20 30 AAEDRO C#CCNC(=O)C1(O)C[NH2+]C1 852893501 583213250 /nfs/dbraw/zinc/21/32/50/583213250.db2.gz HRABHXJWEXOSDB-UHFFFAOYSA-N 1 0 154.169 -1.930 20 30 AAEDRO C#CCOCC[NH+]1C[C@H](O)[C@@H](O)C1 859455207 583279871 /nfs/dbraw/zinc/27/98/71/583279871.db2.gz YUGFHALSSXTETM-IUCAKERBSA-N 1 0 185.223 -1.326 20 30 AAEDRO C#CCNC(=O)NC[C@@H]1COCC[NH2+]1 861679914 583294708 /nfs/dbraw/zinc/29/47/08/583294708.db2.gz CWZFKRXEELTKKB-MRVPVSSYSA-N 1 0 197.238 -1.093 20 30 AAEDRO C#CCNC(=O)NC[C@H]1COCC[NH2+]1 861679915 583295068 /nfs/dbraw/zinc/29/50/68/583295068.db2.gz CWZFKRXEELTKKB-QMMMGPOBSA-N 1 0 197.238 -1.093 20 30 AAEDRO CNC(NCCN1CCNC1=O)=[NH+]C 887323753 583508234 /nfs/dbraw/zinc/50/82/34/583508234.db2.gz GOKSQKSTASBMNH-UHFFFAOYSA-N 1 0 199.258 -1.194 20 30 AAEDRO CNC(NCCN(C)CCO)=[NH+]C 887323747 583508632 /nfs/dbraw/zinc/50/86/32/583508632.db2.gz GJXMVRDOWOXFOZ-UHFFFAOYSA-N 1 0 188.275 -1.295 20 30 AAEDRO CC[C@@H](O)C[NH2+]CC(=O)NCC#N 229979128 1188791362 /nfs/dbraw/zinc/79/13/62/1188791362.db2.gz JOIYFUHWFZXATR-SSDOTTSWSA-N 1 0 185.227 -1.013 20 30 AAEDRO CC[C@H](O)C[NH2+]CC(=O)NCC#N 229979135 1188791622 /nfs/dbraw/zinc/79/16/22/1188791622.db2.gz JOIYFUHWFZXATR-ZETCQYMHSA-N 1 0 185.227 -1.013 20 30 AAEDRO O=C(NO)[C@@H]1C[N@H+]2CCCN1CC2 307131220 1188805481 /nfs/dbraw/zinc/80/54/81/1188805481.db2.gz GQGWYNDWVNCYJJ-ZETCQYMHSA-N 1 0 185.227 -1.118 20 30 AAEDRO O=C(NO)[C@H]1C[N@H+]2CCCN1CC2 307131218 1188805637 /nfs/dbraw/zinc/80/56/37/1188805637.db2.gz GQGWYNDWVNCYJJ-SSDOTTSWSA-N 1 0 185.227 -1.118 20 30 AAEDRO CNC(NC[C@@H](O)COC)=[NH+]C 379368954 697847079 /nfs/dbraw/zinc/84/70/79/697847079.db2.gz ZMOUXECOBPTONG-ZCFIWIBFSA-N 1 0 175.232 -1.212 20 30 AAEDRO Cn1cc(C=NNC(N)=[NH2+])nn1 388409489 697962135 /nfs/dbraw/zinc/96/21/35/697962135.db2.gz WJVRQBPSKICZIK-UHFFFAOYSA-N 1 0 167.176 -1.368 20 30 AAEDRO CNC(NCC(=O)N(C)OC)=[NH+]C 397517092 698038743 /nfs/dbraw/zinc/03/87/43/698038743.db2.gz CAQPJMUDKOLYHY-UHFFFAOYSA-N 1 0 188.231 -1.199 20 30 AAEDRO C#CC[NH2+][C@H]1C[C@H](NC(=O)C(N)=O)C1 1020533351 698192086 /nfs/dbraw/zinc/19/20/86/698192086.db2.gz RXNWQCSAMXZNEI-LJGSYFOKSA-N 1 0 195.222 -1.658 20 30 AAEDRO C=CC[NH2+][C@H]1C[C@H](NC(=O)C(N)=O)C1 1020533047 698192110 /nfs/dbraw/zinc/19/21/10/698192110.db2.gz DHVOQAKMFLJKJK-LJGSYFOKSA-N 1 0 197.238 -1.106 20 30 AAEDRO C#CCNC(=O)[C@H]1C[NH2+]CCO1 43707790 166022318 /nfs/dbraw/zinc/02/23/18/166022318.db2.gz LSKVKALKTCIBLY-SSDOTTSWSA-N 1 0 168.196 -1.276 20 30 AAEDRO C#CC[NH2+]CC(=O)NCCOC 42206989 166022600 /nfs/dbraw/zinc/02/26/00/166022600.db2.gz NPFHRFBQODOLCK-UHFFFAOYSA-N 1 0 170.212 -1.028 20 30 AAEDRO C#CC[NH2+]CC(=O)N1CCN(C)CC1 20033510 166022723 /nfs/dbraw/zinc/02/27/23/166022723.db2.gz QMRYKLOAQSQSKF-UHFFFAOYSA-N 1 0 195.266 -1.017 20 30 AAEDRO C#CC[NH2+][C@@H]1COC[C@H]1O 37872169 166027506 /nfs/dbraw/zinc/02/75/06/166027506.db2.gz WXCFNGMVOGQSMX-RNFRBKRXSA-N 1 0 141.170 -1.031 20 30 AAEDRO C#C[C@H](O)C[NH3+] 78725149 166040135 /nfs/dbraw/zinc/04/01/35/166040135.db2.gz XAWPLGYBQWZYRZ-BYPYZUCNSA-N 1 0 85.106 -1.061 20 30 AAEDRO CC[N@H+](CCO)CC(=O)NCC#N 50105227 167184841 /nfs/dbraw/zinc/18/48/41/167184841.db2.gz LISPVFVWTIYXCO-UHFFFAOYSA-N 1 0 185.227 -1.060 20 30 AAEDRO C[C@@H](O)C[N@H+](C)CC(=O)NCC#N 51821661 168390769 /nfs/dbraw/zinc/39/07/69/168390769.db2.gz NUHBNZRPHIBGHP-SSDOTTSWSA-N 1 0 185.227 -1.061 20 30 AAEDRO NC(=O)[C@@H]([NH3+])CS 4809392 169159495 /nfs/dbraw/zinc/15/94/95/169159495.db2.gz YEDNBEGNKOANMB-REOHCLBHSA-N 1 0 120.177 -1.271 20 30 in-vivo AAEDRO [NH3+]CC[C@@H](O)C=O 13510359 169193270 /nfs/dbraw/zinc/19/32/70/169193270.db2.gz YBZVXGFYRGTTIX-SCSAIBSYSA-N 1 0 103.121 -1.105 20 30 AAEDRO C#CCNC(=O)CNC(=O)C[NH3+] 37481851 171033020 /nfs/dbraw/zinc/03/30/20/171033020.db2.gz ADHPSJYHXQTWNZ-UHFFFAOYSA-N 1 0 169.184 -2.189 20 30 AAEDRO C#C[C@@H](O)C[NH3+] 78725153 171068480 /nfs/dbraw/zinc/06/84/80/171068480.db2.gz XAWPLGYBQWZYRZ-SCSAIBSYSA-N 1 0 85.106 -1.061 20 30 AAEDRO C#CCNC(=O)[C@@H]1C[NH2+]CCO1 43707789 171189696 /nfs/dbraw/zinc/18/96/96/171189696.db2.gz LSKVKALKTCIBLY-ZETCQYMHSA-N 1 0 168.196 -1.276 20 30 AAEDRO CNC(=O)CCNC(NC)=[NH+]C 238325258 344800870 /nfs/dbraw/zinc/80/08/70/344800870.db2.gz DFYXUPPYDLUPRY-UHFFFAOYSA-N 1 0 172.232 -1.083 20 30 AAEDRO C[NH2+]C/C(N)=N/O 70199653 343478411 /nfs/dbraw/zinc/47/84/11/343478411.db2.gz 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757864107 /nfs/dbraw/zinc/86/41/07/757864107.db2.gz RLZJRYKOFIUYQB-UHFFFAOYSA-N 1 0 183.211 -1.799 20 30 AAEDRO C#CCC[NH2+]CCNC(=O)C(N)=O 1133196820 757864779 /nfs/dbraw/zinc/86/47/79/757864779.db2.gz SJGONRVJZYTDIP-UHFFFAOYSA-N 1 0 183.211 -1.799 20 30 AAEDRO C=C(C)C[NH2+]CCNC(=O)C(N)=O 1133198299 757864821 /nfs/dbraw/zinc/86/48/21/757864821.db2.gz QTJRHZWYLTUXER-UHFFFAOYSA-N 1 0 185.227 -1.246 20 30 AAEDRO C=CC[NH2+]CCNC(=O)C(N)=O 1133206406 757864835 /nfs/dbraw/zinc/86/48/35/757864835.db2.gz PNECQTJIKNIKNB-UHFFFAOYSA-N 1 0 171.200 -1.637 20 30 AAEDRO C=CCC[NH2+]CCNC(=O)C(N)=O 1133198066 757866007 /nfs/dbraw/zinc/86/60/07/757866007.db2.gz IYBJVCWQUBAQDX-UHFFFAOYSA-N 1 0 185.227 -1.246 20 30 AAEDRO C#CC[NH2+]CCNC(=O)C(N)=O 1133206499 757866253 /nfs/dbraw/zinc/86/62/53/757866253.db2.gz SVAQFLLBLUIYRQ-UHFFFAOYSA-N 1 0 169.184 -2.189 20 30 AAEDRO CC#CC[NH2+]CCNC(=O)C(N)=O 1133198085 757866459 /nfs/dbraw/zinc/86/64/59/757866459.db2.gz JTKNDXSVXSXNIY-UHFFFAOYSA-N 1 0 183.211 -1.799 20 30 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