smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1n[nH]c(NC(N)=O)n1 1667220 342955628 /nfs/dbraw/zinc/95/56/28/342955628.db2.gz RZKIIDVQQPDTEU-UHFFFAOYSA-N 0 1 141.134 -0.383 40 30 ABEBMN CC1S/C(=N/CO)NC1=O 6930187 343016757 /nfs/dbraw/zinc/01/67/57/343016757.db2.gz MTHFXFNJIGCLGC-GSVOUGTGSA-N 0 1 160.198 -0.456 40 30 ABEBMN CN(/C(N)=N/O)C1CC1 52833630 343309542 /nfs/dbraw/zinc/30/95/42/343309542.db2.gz BQKHHAKCIZPVHT-UHFFFAOYSA-N 0 1 129.163 -0.216 40 30 ABEBMN C(=NNC1=NCCN1)c1ccncc1 31772189 166047140 /nfs/dbraw/zinc/04/71/40/166047140.db2.gz HABULXCIJXBFRG-QPEQYQDCSA-N 0 1 189.222 -0.036 40 30 ABEBMN C/C(=N\O)[C@H](CO)S(C)(=O)=O 96524662 166053349 /nfs/dbraw/zinc/05/33/49/166053349.db2.gz CXZCZCFZZWDLNN-WHEKYOLUSA-N 0 1 181.213 -0.758 40 30 ABEBMN C/C(=N\O)[C@@H](CO)S(C)(=O)=O 96524661 166053801 /nfs/dbraw/zinc/05/38/01/166053801.db2.gz CXZCZCFZZWDLNN-YWSOBTQUSA-N 0 1 181.213 -0.758 40 30 ABEBMN C=CC[NH+]1CCN(CC(=O)[O-])CC1 19363025 166178316 /nfs/dbraw/zinc/17/83/16/166178316.db2.gz RIVUQRGFWMXIBY-UHFFFAOYSA-N 0 1 184.239 -0.125 40 30 ABEBMN CC(=O)N(O)C(C)=O 1585059 166255534 /nfs/dbraw/zinc/25/55/34/166255534.db2.gz PRIMJAQHWZOVPD-UHFFFAOYSA-N 0 1 117.104 -0.229 40 30 ABEBMN CCN1CCC(C#N)C(=O)C1=O 217784786 167218039 /nfs/dbraw/zinc/21/80/39/167218039.db2.gz KEGBUKWOLVMREJ-LURJTMIESA-N 0 1 166.180 -0.053 40 30 ABEBMN CCN1CCC(C#N)C(=O)C1=O 217784860 167219708 /nfs/dbraw/zinc/21/97/08/167219708.db2.gz KEGBUKWOLVMREJ-ZCFIWIBFSA-N 0 1 166.180 -0.053 40 30 ABEBMN COCCN(CCOC)C[C@H]1CO1 42442618 168161332 /nfs/dbraw/zinc/16/13/32/168161332.db2.gz ZPAHRIUCEWCCPK-VIFPVBQESA-N 0 1 189.255 -0.020 40 30 ABEBMN COCCN(CCOC)C[C@@H]1CO1 42442616 168161645 /nfs/dbraw/zinc/16/16/45/168161645.db2.gz ZPAHRIUCEWCCPK-SECBINFHSA-N 0 1 189.255 -0.020 40 30 ABEBMN CSc1nc(N)[nH]c(=O)c1C#N 8672884 168315362 /nfs/dbraw/zinc/31/53/62/168315362.db2.gz DKCSAMDSKUVODZ-UHFFFAOYSA-N 0 1 182.208 -0.054 40 30 ABEBMN Cn1cc(/C=N/O)nn1 72220882 169036054 /nfs/dbraw/zinc/03/60/54/169036054.db2.gz RIALIYPLKPHCAX-GORDUTHDSA-N 0 1 126.119 -0.377 40 30 ABEBMN Cn1cc[n+](C/C=N/[O-])c1 28296824 169043005 /nfs/dbraw/zinc/04/30/05/169043005.db2.gz RDXVRPKVMAYZFZ-FARCUNLSSA-O 0 1 140.166 -0.227 40 30 ABEBMN Cn1cccc1C=NNC(=N)NO 16051263 169047549 /nfs/dbraw/zinc/04/75/49/169047549.db2.gz BZSWRVRFOSNXIJ-WEVVVXLNSA-N 0 1 181.199 -0.138 40 30 ABEBMN Cn1cccc1C=NNC(=N)NO 104243134 169048010 /nfs/dbraw/zinc/04/80/10/169048010.db2.gz BZSWRVRFOSNXIJ-UITAMQMPSA-N 0 1 181.199 -0.138 40 30 ABEBMN Cn1nnnc1/C=N/O 96509954 169070243 /nfs/dbraw/zinc/07/02/43/169070243.db2.gz LUPFKLHOXWMNHA-DUXPYHPUSA-N 0 1 127.107 -0.982 40 30 ABEBMN N#CC[C@@H]([NH3+])C(=O)[O-] 1607293 169101352 /nfs/dbraw/zinc/10/13/52/169101352.db2.gz BXRLWGXPSRYJDZ-GSVOUGTGSA-N 0 1 114.104 -0.688 40 30 biogenic,in-vitro ABEBMN N#CCc1c[nH]nn1 26507092 169104512 /nfs/dbraw/zinc/10/45/12/169104512.db2.gz LLYYGGJNUONTEA-UHFFFAOYSA-N 0 1 108.104 -0.129 40 30 ABEBMN N#Cc1c(Cl)nc(N)[nH]c1=O 39392158 169114585 /nfs/dbraw/zinc/11/45/85/169114585.db2.gz MCXNJBLPLAZMEY-UHFFFAOYSA-N 0 1 170.559 -0.123 40 30 ABEBMN N#Cc1cnc(N)[nH]c1=O 17039866 169115503 /nfs/dbraw/zinc/11/55/03/169115503.db2.gz YAKNECSSHHNRNA-UHFFFAOYSA-N 0 1 136.114 -0.776 40 30 ABEBMN NN=C(N)c1ccncc1 15446601 169134837 /nfs/dbraw/zinc/13/48/37/169134837.db2.gz SMBOKVZNCISDCP-UHFFFAOYSA-N 0 1 136.158 -0.339 40 30 ABEBMN N=C(NO)NN=Cc1ccccn1 26401001 169142580 /nfs/dbraw/zinc/14/25/80/169142580.db2.gz LQTUTRIYIMJAIC-BJMVGYQFSA-N 0 1 179.183 -0.081 40 30 ABEBMN NC1=CC(=[NH2+])c2ccc(=O)[n-]c2C1=O 8627302 169142952 /nfs/dbraw/zinc/14/29/52/169142952.db2.gz ANVZLQYKEGNGGD-UHFFFAOYSA-N 0 1 189.174 -0.218 40 30 in-vitro ABEBMN N[C@@H](C=O)Cc1c[nH]cn1 3869972 169243431 /nfs/dbraw/zinc/24/34/31/169243431.db2.gz VYOIELONWKIZJS-RXMQYKEDSA-N 0 1 139.158 -0.522 40 30 endogenous,in-man ABEBMN N[C@H](C=O)Cc1c[nH]cn1 2043392 169263849 /nfs/dbraw/zinc/26/38/49/169263849.db2.gz VYOIELONWKIZJS-YFKPBYRVSA-N 0 1 139.158 -0.522 40 30 endogenous,in-man ABEBMN O=c1nc2onnc2c(C=NO)[nH]1 102867526 169314152 /nfs/dbraw/zinc/31/41/52/169314152.db2.gz OAVRDTQPIZWBQE-LZCJLJQNSA-N 0 1 181.111 -0.474 40 30 ABEBMN O=CC(=CO)c1n[nH]cc1[N+](=O)[O-] 101674191 169395738 /nfs/dbraw/zinc/39/57/38/169395738.db2.gz GQNPLYPOWQIFEP-UHFFFAOYSA-N 0 1 183.123 -0.201 40 30 ABEBMN O=CC(F)=CO 100442872 169395771 /nfs/dbraw/zinc/39/57/71/169395771.db2.gz RWXXZBHAXXHXLC-UHFFFAOYSA-N 0 1 90.053 -0.278 40 30 ABEBMN O=C([O-])C[n+]1[nH]c(=O)n2ccccc21 2026586 171003602 /nfs/dbraw/zinc/00/36/02/171003602.db2.gz KDZXKLNFYCKNBI-UHFFFAOYSA-O 0 1 194.170 -0.588 40 30 ABEBMN CC([O-])=C([N+]#N)C(=O)N(C)CCC#N 5940573 171018741 /nfs/dbraw/zinc/01/87/41/171018741.db2.gz CYEQKJFEFACFAD-UHFFFAOYSA-N 0 1 194.194 -0.382 40 30 ABEBMN O=c1nc2onnc2c(/C=N\O)[nH]1 17299270 171032091 /nfs/dbraw/zinc/03/20/91/171032091.db2.gz OAVRDTQPIZWBQE-BHQIHCQQSA-N 0 1 181.111 -0.886 40 30 ABEBMN N#CCCN1CCN(CCO)CC1 25952669 171044291 /nfs/dbraw/zinc/04/42/91/171044291.db2.gz ZAZQLPKNEYEAIO-UHFFFAOYSA-N 0 1 183.255 -0.490 40 30 ABEBMN N#CC(CN)CN 85400386 171132631 /nfs/dbraw/zinc/13/26/31/171132631.db2.gz HPTHDSHGVNERQV-UHFFFAOYSA-N 0 1 99.137 -0.956 40 30 ABEBMN NC(N)=NC(=O)c1ccc(N)cc1 5933202 171161654 /nfs/dbraw/zinc/16/16/54/171161654.db2.gz CNRCFIFMZGXXRA-UHFFFAOYSA-N 0 1 178.195 -0.318 40 30 ABEBMN [O-][n+]1cc(/C=N/O)n(O)c1 105344631 171211894 /nfs/dbraw/zinc/21/18/94/171211894.db2.gz UVRHLEYTALDIMN-ORCRQEGFSA-N 0 1 143.102 -0.833 40 30 ABEBMN Cc1nnc(NC(N)=O)[nH]1 1667220 342955626 /nfs/dbraw/zinc/95/56/26/342955626.db2.gz RZKIIDVQQPDTEU-UHFFFAOYSA-N 0 1 141.134 -0.383 40 30 ABEBMN CN(C)CC#CCO 1684219 342958499 /nfs/dbraw/zinc/95/84/99/342958499.db2.gz KBXCIUVDXLQDNM-UHFFFAOYSA-N 0 1 113.160 -0.456 40 30 ABEBMN CC(C)N/C(N)=N/O 13535998 343035814 /nfs/dbraw/zinc/03/58/14/343035814.db2.gz OITVEDMMUMUWTL-UHFFFAOYSA-N 0 1 117.152 -0.312 40 30 in-vivo ABEBMN N/C(=N/O)N1CCC[C@@H](CO)C1 52833075 343308646 /nfs/dbraw/zinc/30/86/46/343308646.db2.gz RSNHNZUCQPJPKT-ZCFIWIBFSA-N 0 1 173.216 -0.605 40 30 ABEBMN N/C(=N/O)N1CCC[C@H](CO)C1 52833073 343308862 /nfs/dbraw/zinc/30/88/62/343308862.db2.gz RSNHNZUCQPJPKT-LURJTMIESA-N 0 1 173.216 -0.605 40 30 ABEBMN N/C(=N/O)N1CCC(CO)CC1 52833355 343309198 /nfs/dbraw/zinc/30/91/98/343309198.db2.gz KPSDEVDNPWIUHZ-UHFFFAOYSA-N 0 1 173.216 -0.605 40 30 ABEBMN N/C(=N/O)N1CCC(O)CC1 52833294 343309308 /nfs/dbraw/zinc/30/93/08/343309308.db2.gz HPFRPXOJAFPHCT-UHFFFAOYSA-N 0 1 159.189 -0.853 40 30 ABEBMN N/C(=N/O)N1CCSCC1 52833573 343309693 /nfs/dbraw/zinc/30/96/93/343309693.db2.gz OJPCRUNYXVCTFP-UHFFFAOYSA-N 0 1 161.230 -0.261 40 30 ABEBMN C#CC[C@H](N)C=O 80641050 343591938 /nfs/dbraw/zinc/59/19/38/343591938.db2.gz RVRJBLBDUUHNFA-YFKPBYRVSA-N 0 1 97.117 -0.464 40 30 ABEBMN C#CC[C@@H](N)C=O 80641054 343591949 /nfs/dbraw/zinc/59/19/49/343591949.db2.gz RVRJBLBDUUHNFA-RXMQYKEDSA-N 0 1 97.117 -0.464 40 30 ABEBMN CC1=NOC(=O)C1CCO 100529258 343718419 /nfs/dbraw/zinc/71/84/19/343718419.db2.gz LLBHKMWFPCRPDG-RXMQYKEDSA-N 0 1 143.142 -0.082 40 30 ABEBMN CC1=NOC(=O)C1CCO 100529260 343718430 /nfs/dbraw/zinc/71/84/30/343718430.db2.gz LLBHKMWFPCRPDG-YFKPBYRVSA-N 0 1 143.142 -0.082 40 30 ABEBMN CN1CCC(C#N)C(=O)C1=O 217784480 344406120 /nfs/dbraw/zinc/40/61/20/344406120.db2.gz ZDRLMVVRXUBBOZ-RXMQYKEDSA-N 0 1 152.153 -0.443 40 30 ABEBMN CN1CCC(C#N)C(=O)C1=O 217784389 344406138 /nfs/dbraw/zinc/40/61/38/344406138.db2.gz ZDRLMVVRXUBBOZ-YFKPBYRVSA-N 0 1 152.153 -0.443 40 30 ABEBMN CC1S/C(=N/CO)NC1=O 6932464 351355164 /nfs/dbraw/zinc/35/51/64/351355164.db2.gz MTHFXFNJIGCLGC-VKHMYHEASA-N 0 1 160.198 -0.456 40 30 ABEBMN O=CC1CCOC1=O 39617015 351503066 /nfs/dbraw/zinc/50/30/66/351503066.db2.gz YVWPGWMYXNVKQV-BYPYZUCNSA-N 0 1 114.100 -0.252 40 30 ABEBMN O=CC1CCOC1=O 39617016 351503492 /nfs/dbraw/zinc/50/34/92/351503492.db2.gz YVWPGWMYXNVKQV-SCSAIBSYSA-N 0 1 114.100 -0.252 40 30 ABEBMN CCS(=O)(=O)[C@H](CO)/C(C)=N\O 96524702 351681622 /nfs/dbraw/zinc/68/16/22/351681622.db2.gz PGMBLORPEABXOP-XOQWBGJWSA-N 0 1 195.240 -0.368 40 30 ABEBMN CCS(=O)(=O)[C@@H](CO)/C(C)=N\O 96524701 351681897 /nfs/dbraw/zinc/68/18/97/351681897.db2.gz PGMBLORPEABXOP-ZHURGCMGSA-N 0 1 195.240 -0.368 40 30 ABEBMN CN(C)C(=O)[C@@H]1CCCN1C[C@H]1CO1 252486956 351839080 /nfs/dbraw/zinc/83/90/80/351839080.db2.gz PPTYKBQNJFRSPC-IUCAKERBSA-N 0 1 198.266 -0.062 40 30 ABEBMN CN(C)C(=O)[C@H]1CCCN1C[C@H]1CO1 252486955 351839359 /nfs/dbraw/zinc/83/93/59/351839359.db2.gz PPTYKBQNJFRSPC-DTWKUNHWSA-N 0 1 198.266 -0.062 40 30 ABEBMN CCC(C)N=NC(N)N=N 408723378 352159022 /nfs/dbraw/zinc/15/90/22/352159022.db2.gz ULFCZUMCOFENHV-RUDMXATFSA-N 0 1 143.194 -0.240 40 30 ABEBMN c1c[nH]c(CN=Nc2nn[nH]n2)c1 408979859 410044972 /nfs/dbraw/zinc/04/49/72/410044972.db2.gz STAVSVKOCVMRMR-XBXARRHUSA-N 0 1 177.171 -0.026 40 30 ABEBMN CCOC(=O)C(C)N=Nc1nn[n-]n1 5053145 537776496 /nfs/dbraw/zinc/77/64/96/537776496.db2.gz NXQWAZZMMXYKTJ-DAXSKMNVSA-N 0 1 198.186 -0.449 40 30 ABEBMN N#CC1(CN)COC1 238612985 1169422036 /nfs/dbraw/zinc/42/20/36/1169422036.db2.gz MXFBOXJSBFSDDI-UHFFFAOYSA-N 0 1 112.132 -0.515 40 30 ABEBMN N/C(=N/O)N1CCCC[C@@H]1CCO 52833306 572399280 /nfs/dbraw/zinc/39/92/80/572399280.db2.gz FBXBYRVMNQBKDX-SSDOTTSWSA-N 0 1 187.243 -0.073 40 30 ABEBMN N/C(=N/O)N1CCCC[C@H]1CCO 52833304 572400156 /nfs/dbraw/zinc/40/01/56/572400156.db2.gz FBXBYRVMNQBKDX-ZETCQYMHSA-N 0 1 187.243 -0.073 40 30 ABEBMN COCCN(C)/C(N)=N/O 52834669 572402644 /nfs/dbraw/zinc/40/26/44/572402644.db2.gz VBEXWEDWIXYGAJ-UHFFFAOYSA-N 0 1 147.178 -0.732 40 30 ABEBMN