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[NH+]=CC([N+](=O)[O-])=CN1 687807636 571909709 /nfs/dbraw/zinc/90/97/09/571909709.db2.gz XBKRSRJGXDJKHO-YFKPBYRVSA-N 1 2 155.157 0.167 10 5 ACBELO C[C@H](C[N+](=O)[O-])[NH2+]Cc1cc[nH]n1 308143222 572838288 /nfs/dbraw/zinc/83/82/88/572838288.db2.gz ABBQFIVQCKQSGU-ZCFIWIBFSA-N 1 2 184.199 0.165 10 5 ACBELO CC(C)[N@H+](CC[N+](=O)[O-])C1COC1 930594096 674054188 /nfs/dbraw/zinc/05/41/88/674054188.db2.gz GQTQWCBJORYWTR-UHFFFAOYSA-N 1 2 188.227 0.372 10 5 ACBELO CC(C)[N@@H+](CC[N+](=O)[O-])C1COC1 930594096 674054189 /nfs/dbraw/zinc/05/41/89/674054189.db2.gz GQTQWCBJORYWTR-UHFFFAOYSA-N 1 2 188.227 0.372 10 5 ACBELO O=[N+]([O-])[C@@]1(n2cc[nH+]c2)C=CC=CN1 205345829 571827049 /nfs/dbraw/zinc/82/70/49/571827049.db2.gz NZSUJIWZXFOLRL-QMMMGPOBSA-N 1 2 192.178 0.443 10 5 ACBELO O=[N+]([O-])[C@]1(n2cc[nH+]c2)C=CC=CN1 205345840 571827499 /nfs/dbraw/zinc/82/74/99/571827499.db2.gz NZSUJIWZXFOLRL-MRVPVSSYSA-N 1 2 192.178 0.443 10 5 ACBELO O=[N+]([O-])[C@@H]1C[NH2+][C@@H]1c1ccccc1 687806476 571862561 /nfs/dbraw/zinc/86/25/61/571862561.db2.gz CLVNQGCBJAQOJY-RKDXNWHRSA-N 1 2 178.191 0.976 10 5 ACBELO O=[N+]([O-])[C@H]1C[NH2+][C@H]1c1ccccc1 687806475 571862619 /nfs/dbraw/zinc/86/26/19/571862619.db2.gz CLVNQGCBJAQOJY-IUCAKERBSA-N 1 2 178.191 0.976 10 5 ACBELO O=[N+]([O-])[C@@H]1C[NH2+][C@H]1c1ccccc1 687806471 571863392 /nfs/dbraw/zinc/86/33/92/571863392.db2.gz CLVNQGCBJAQOJY-BDAKNGLRSA-N 1 2 178.191 0.976 10 5 ACBELO O=[N+]([O-])CCc1c[nH+]c[nH]1 714054166 571877638 /nfs/dbraw/zinc/87/76/38/571877638.db2.gz NYBXNQWIDPMYRL-UHFFFAOYSA-N 1 2 141.130 0.229 10 5 ACBELO [NH3+][C@H]1C([N+](=O)[O-])=CNc2ccncc21 687727159 571891852 /nfs/dbraw/zinc/89/18/52/571891852.db2.gz UYXFXQJEYZXQSK-MRVPVSSYSA-N 1 2 192.178 0.625 10 5 ACBELO [NH3+][C@@H]1C([N+](=O)[O-])=CNc2ccncc21 687727160 571892463 /nfs/dbraw/zinc/89/24/63/571892463.db2.gz UYXFXQJEYZXQSK-QMMMGPOBSA-N 1 2 192.178 0.625 10 5 ACBELO O=[N+]([O-])c1ccc(C2NCC[NH2+]2)cc1 687727808 571897519 /nfs/dbraw/zinc/89/75/19/571897519.db2.gz DEUGICCXOJFYCQ-UHFFFAOYSA-N 1 2 193.206 0.786 10 5 ACBELO O=[N+]([O-])c1nc[nH]c1-n1cc[nH+]c1 687728027 571902331 /nfs/dbraw/zinc/90/23/31/571902331.db2.gz LQCLPLIEYRIINZ-UHFFFAOYSA-N 1 2 179.139 0.504 10 5 ACBELO Cc1cn(-c2[nH]cnc2[N+](=O)[O-])c[nH+]1 687728031 571902892 /nfs/dbraw/zinc/90/28/92/571902892.db2.gz OOILPEGUGGOLSA-UHFFFAOYSA-N 1 2 193.166 0.812 10 5 ACBELO O=[N+]([O-])C[C@H]1[NH2+]CCCS1 687728341 571903197 /nfs/dbraw/zinc/90/31/97/571903197.db2.gz AYHKTRVSNZCINH-YFKPBYRVSA-N 1 2 162.214 0.316 10 5 ACBELO O=[N+]([O-])C[C@@H]1[NH2+]CCCS1 687728340 571903630 /nfs/dbraw/zinc/90/36/30/571903630.db2.gz AYHKTRVSNZCINH-RXMQYKEDSA-N 1 2 162.214 0.316 10 5 ACBELO C[C@@H]1C[NH+]=CC([N+](=O)[O-])=CN1 687807635 571910406 /nfs/dbraw/zinc/91/04/06/571910406.db2.gz XBKRSRJGXDJKHO-RXMQYKEDSA-N 1 2 155.157 0.167 10 5 ACBELO C[NH+](C)CC(=C1CCCN1)[N+](=O)[O-] 687759807 571959599 /nfs/dbraw/zinc/95/95/99/571959599.db2.gz GVCCQOMNLPMSJM-FPLPWBNLSA-N 1 2 185.227 0.420 10 5 ACBELO C[NH+](C)CC(=C1CCCN1)[N+](=O)[O-] 687759806 571960061 /nfs/dbraw/zinc/96/00/61/571960061.db2.gz GVCCQOMNLPMSJM-BQYQJAHWSA-N 1 2 185.227 0.420 10 5 ACBELO Cc1nc([N+](=O)[O-])c(-n2cc[nH+]c2)[nH]1 687761173 571962596 /nfs/dbraw/zinc/96/25/96/571962596.db2.gz OQQILXQETCTIPP-UHFFFAOYSA-N 1 2 193.166 0.812 10 5 ACBELO O=[N+]([O-])c1cnn(C[NH+]2CCCC2)c1 14193482 571997938 /nfs/dbraw/zinc/99/79/38/571997938.db2.gz BCJYRMCEWJTASA-UHFFFAOYSA-N 1 2 196.210 0.845 10 5 ACBELO C[NH+](C)CC(=O)c1cc([N+](=O)[O-])c[nH]1 37333567 572111367 /nfs/dbraw/zinc/11/13/67/572111367.db2.gz HHGCZHPIBJTNSE-UHFFFAOYSA-N 1 2 197.194 0.667 10 5 ACBELO C[C@@H](C[N+](=O)[O-])[NH2+]Cc1cc[nH]n1 308143221 572835976 /nfs/dbraw/zinc/83/59/76/572835976.db2.gz ABBQFIVQCKQSGU-LURJTMIESA-N 1 2 184.199 0.165 10 5 ACBELO CC[N@H+](C)Cn1cc([N+](=O)[O-])cn1 308236609 573031463 /nfs/dbraw/zinc/03/14/63/573031463.db2.gz QZBDEJKWAQBRHL-UHFFFAOYSA-N 1 2 184.199 0.701 10 5 ACBELO CC[N@@H+](C)Cn1cc([N+](=O)[O-])cn1 308236609 573031470 /nfs/dbraw/zinc/03/14/70/573031470.db2.gz QZBDEJKWAQBRHL-UHFFFAOYSA-N 1 2 184.199 0.701 10 5 ACBELO [NH3+]CC(=O)c1cc([N+](=O)[O-])ccc1O 258067352 573222261 /nfs/dbraw/zinc/22/22/61/573222261.db2.gz LWXHNQDUBDAOGZ-UHFFFAOYSA-N 1 2 196.162 0.442 10 5 ACBELO O=[N+]([O-])c1ccccc1C1=[NH+]CCN1 135885711 573634232 /nfs/dbraw/zinc/63/42/32/573634232.db2.gz OMMRAZUBECEXDI-UHFFFAOYSA-N 1 2 191.190 0.945 10 5 ACBELO COCC1(C)C[NH+](CC[N+](=O)[O-])C1 899883015 582564457 /nfs/dbraw/zinc/56/44/57/582564457.db2.gz FJPTVHUIYXQHON-UHFFFAOYSA-N 1 2 188.227 0.231 10 5 ACBELO C[N@H+](CC[N+](=O)[O-])Cc1cnccn1 791051585 582911844 /nfs/dbraw/zinc/91/18/44/582911844.db2.gz FYCCQCASUPMQFK-UHFFFAOYSA-N 1 2 196.210 0.185 10 5 ACBELO C[N@@H+](CC[N+](=O)[O-])Cc1cnccn1 791051585 582911846 /nfs/dbraw/zinc/91/18/46/582911846.db2.gz FYCCQCASUPMQFK-UHFFFAOYSA-N 1 2 196.210 0.185 10 5 ACBELO C[C@H]1COC[C@H](C)[NH+]1CC[N+](=O)[O-] 306344666 697725425 /nfs/dbraw/zinc/72/54/25/697725425.db2.gz OHPXUANZJCBQHS-YUMQZZPRSA-N 1 2 188.227 0.372 10 5 ACBELO C[C@@H]1COC[C@@H](C)[NH+]1CC[N+](=O)[O-] 306344662 697725551 /nfs/dbraw/zinc/72/55/51/697725551.db2.gz OHPXUANZJCBQHS-HTQZYQBOSA-N 1 2 188.227 0.372 10 5 ACBELO [NH3+]CCc1cc([N+](=O)[O-])[nH]c(=O)c1 95768048 169197228 /nfs/dbraw/zinc/19/72/28/169197228.db2.gz NPUHRRKOSPRCAK-UHFFFAOYSA-N 1 2 183.167 0.197 10 5 ACBELO [NH3+]Cc1cc(O)ccc1[N+](=O)[O-] 82633168 169220287 /nfs/dbraw/zinc/22/02/87/169220287.db2.gz ZGNGYQWYLUNFEZ-UHFFFAOYSA-N 1 2 168.152 0.759 10 5 ACBELO [NH3+]Cc1cc([N+](=O)[O-])[nH]c(=O)c1 95766998 169220556 /nfs/dbraw/zinc/22/05/56/169220556.db2.gz OWHDWWPBZVFJKO-UHFFFAOYSA-N 1 2 169.140 0.154 10 5 ACBELO [NH3+]Cc1ccc([N+](=O)[O-])c(O)c1 39133623 169223477 /nfs/dbraw/zinc/22/34/77/169223477.db2.gz KXCZNTQCGWRQPZ-UHFFFAOYSA-N 1 2 168.152 0.759 10 5 ACBELO [NH3+]Cc1cccc(O)c1[N+](=O)[O-] 83339895 169224075 /nfs/dbraw/zinc/22/40/75/169224075.db2.gz QAXPMVWIINSDTR-UHFFFAOYSA-N 1 2 168.152 0.759 10 5 ACBELO [NH3+][C@@H](CO)c1ccc(O)c([N+](=O)[O-])c1 72197841 169245343 /nfs/dbraw/zinc/24/53/43/169245343.db2.gz MVHOALKAQWONGF-LURJTMIESA-N 1 2 198.178 0.293 10 5 ACBELO [NH3+][C@@H](CO)c1cc(O)ccc1[N+](=O)[O-] 72197847 169245658 /nfs/dbraw/zinc/24/56/58/169245658.db2.gz SKKWSXQCMHNGAJ-ZETCQYMHSA-N 1 2 198.178 0.293 10 5 ACBELO [NH3+][C@@H](CO)c1ccc([N+](=O)[O-])c(O)c1 72197839 169246259 /nfs/dbraw/zinc/24/62/59/169246259.db2.gz GVGFAMRFVGVGSS-LURJTMIESA-N 1 2 198.178 0.293 10 5 ACBELO [NH3+][C@H](CO)c1ccc([N+](=O)[O-])c(O)c1 72197838 169266153 /nfs/dbraw/zinc/26/61/53/169266153.db2.gz GVGFAMRFVGVGSS-ZCFIWIBFSA-N 1 2 198.178 0.293 10 5 ACBELO [NH3+][C@H](CO)c1cc(O)ccc1[N+](=O)[O-] 72197846 169266352 /nfs/dbraw/zinc/26/63/52/169266352.db2.gz SKKWSXQCMHNGAJ-SSDOTTSWSA-N 1 2 198.178 0.293 10 5 ACBELO [NH3+][C@H](CO)c1ccc(O)c([N+](=O)[O-])c1 72197840 169267047 /nfs/dbraw/zinc/26/70/47/169267047.db2.gz MVHOALKAQWONGF-ZCFIWIBFSA-N 1 2 198.178 0.293 10 5 ACBELO Nc1cn2cc([N+](=O)[O-])ccc2[nH+]1 77254379 169300899 /nfs/dbraw/zinc/30/08/99/169300899.db2.gz ARMDKAZFPDLTCC-UHFFFAOYSA-N 1 2 178.151 0.825 10 5 ACBELO Nc1[nH+]cccc1C[N+](=O)[O-] 95931666 169309160 /nfs/dbraw/zinc/30/91/60/169309160.db2.gz SDKSIRDBMOQKGZ-UHFFFAOYSA-N 1 2 153.141 0.441 10 5 ACBELO O=[N+]([O-])C1C[NH2+]CC[C@@H]1C(F)(F)F 96032652 169412906 /nfs/dbraw/zinc/41/29/06/169412906.db2.gz MSPXIMIRWLDQCX-CRCLSJGQSA-N 1 2 198.144 0.804 10 5 ACBELO CC[C@H](C[NH+]1CCOCC1)[N+](=O)[O-] 31290820 343092812 /nfs/dbraw/zinc/09/28/12/343092812.db2.gz GQHVWDKJTDUZRP-MRVPVSSYSA-N 1 2 188.227 0.374 10 5 in-vitro ACBELO CC[C@@H](C[NH+]1CCOCC1)[N+](=O)[O-] 31290817 343092849 /nfs/dbraw/zinc/09/28/49/343092849.db2.gz GQHVWDKJTDUZRP-QMMMGPOBSA-N 1 2 188.227 0.374 10 5 in-vitro ACBELO CN(C)Nc1ccc([N+](=O)[O-])c[nH+]1 148172290 344049514 /nfs/dbraw/zinc/04/95/14/344049514.db2.gz WZVDSSXYICRGDE-UHFFFAOYSA-N 1 2 182.183 0.878 10 5 ACBELO CN(C)Nc1[nH+]c(N)ccc1[N+](=O)[O-] 215234172 344387805 /nfs/dbraw/zinc/38/78/05/344387805.db2.gz CPOIRVKOSLQTRV-UHFFFAOYSA-N 1 2 197.198 0.461 10 5 ACBELO CNc1[nH+]ccc(N)c1[N+](=O)[O-] 306400307 345261339 /nfs/dbraw/zinc/26/13/39/345261339.db2.gz NBVUJXFIAOMXKP-UHFFFAOYSA-N 1 2 168.156 0.614 10 5 ACBELO O=[N+]([O-])c1n[nH]cc1-n1cc[nH+]c1 307447187 346046030 /nfs/dbraw/zinc/04/60/30/346046030.db2.gz PUWICFDWRGBHDS-UHFFFAOYSA-N 1 2 179.139 0.504 10 5 ACBELO O=[N+]([O-])C1C[NH2+]CC[C@@H]1C(F)(F)F 96032651 351678250 /nfs/dbraw/zinc/67/82/50/351678250.db2.gz MSPXIMIRWLDQCX-WHFBIAKZSA-N 1 2 198.144 0.804 10 5 ACBELO O=[N+]([O-])C1C[NH2+]CC[C@H]1C(F)(F)F 96032650 351678341 /nfs/dbraw/zinc/67/83/41/351678341.db2.gz MSPXIMIRWLDQCX-RFZPGFLSSA-N 1 2 198.144 0.804 10 5 ACBELO O=[N+]([O-])C1C[NH2+]CC[C@H]1C(F)(F)F 96032649 351678418 /nfs/dbraw/zinc/67/84/18/351678418.db2.gz MSPXIMIRWLDQCX-UHNVWZDZSA-N 1 2 198.144 0.804 10 5 ACBELO CC[N@H+](C)Cn1nccc1[N+](=O)[O-] 308221800 573011634 /nfs/dbraw/zinc/01/16/34/573011634.db2.gz LMVHFTGNZTUXOK-UHFFFAOYSA-N 1 2 184.199 0.701 10 5 ACBELO CC[N@@H+](C)Cn1nccc1[N+](=O)[O-] 308221800 573011641 /nfs/dbraw/zinc/01/16/41/573011641.db2.gz LMVHFTGNZTUXOK-UHFFFAOYSA-N 1 2 184.199 0.701 10 5 ACBELO O=[N+]([O-])CCn1cc[nH+]c1 34477151 629933415 /nfs/dbraw/zinc/93/34/15/629933415.db2.gz APLAKUNBCZDETD-UHFFFAOYSA-N 1 2 141.130 0.160 10 5 ACBELO C[C@@H]1C[NH+](CC[N+](=O)[O-])C[C@@H](C)O1 307455243 630078179 /nfs/dbraw/zinc/07/81/79/630078179.db2.gz XDHRFHDNJYRFCO-HTQZYQBOSA-N 1 2 188.227 0.372 10 5 ACBELO C[C@H]1C[NH+](CC[N+](=O)[O-])C[C@H](C)O1 307455251 630079463 /nfs/dbraw/zinc/07/94/63/630079463.db2.gz XDHRFHDNJYRFCO-YUMQZZPRSA-N 1 2 188.227 0.372 10 5 ACBELO C[C@H]1COC[C@@H](C)[N@@H+]1CC[N+](=O)[O-] 306344664 630099331 /nfs/dbraw/zinc/09/93/31/630099331.db2.gz OHPXUANZJCBQHS-OCAPTIKFSA-N 1 2 188.227 0.372 10 5 ACBELO C[C@H]1COC[C@@H](C)[N@H+]1CC[N+](=O)[O-] 306344664 630099334 /nfs/dbraw/zinc/09/93/34/630099334.db2.gz OHPXUANZJCBQHS-OCAPTIKFSA-N 1 2 188.227 0.372 10 5 ACBELO O=[N+]([O-])c1ccnn1C[NH+]1CCCC1 917414094 630796896 /nfs/dbraw/zinc/79/68/96/630796896.db2.gz FRQKLDVBGNMVAK-UHFFFAOYSA-N 1 2 196.210 0.845 10 5 ACBELO CC1(C)COCC[N@@H+]1CC[N+](=O)[O-] 929346641 630890426 /nfs/dbraw/zinc/89/04/26/630890426.db2.gz DYPHAQGYFRMQMX-UHFFFAOYSA-N 1 2 188.227 0.374 10 5 ACBELO CC1(C)COCC[N@H+]1CC[N+](=O)[O-] 929346641 630890431 /nfs/dbraw/zinc/89/04/31/630890431.db2.gz DYPHAQGYFRMQMX-UHFFFAOYSA-N 1 2 188.227 0.374 10 5 ACBELO CC[C@@H]1COCC[N@@H+]1CC[N+](=O)[O-] 929658477 631096337 /nfs/dbraw/zinc/09/63/37/631096337.db2.gz AJYIWNDIZNGDMK-MRVPVSSYSA-N 1 2 188.227 0.374 10 5 ACBELO CC[C@@H]1COCC[N@H+]1CC[N+](=O)[O-] 929658477 631096342 /nfs/dbraw/zinc/09/63/42/631096342.db2.gz AJYIWNDIZNGDMK-MRVPVSSYSA-N 1 2 188.227 0.374 10 5 ACBELO CC[C@H]1COCC[N@@H+]1CC[N+](=O)[O-] 929658479 631097205 /nfs/dbraw/zinc/09/72/05/631097205.db2.gz AJYIWNDIZNGDMK-QMMMGPOBSA-N 1 2 188.227 0.374 10 5 ACBELO CC[C@H]1COCC[N@H+]1CC[N+](=O)[O-] 929658479 631097211 /nfs/dbraw/zinc/09/72/11/631097211.db2.gz AJYIWNDIZNGDMK-QMMMGPOBSA-N 1 2 188.227 0.374 10 5 ACBELO C[N@H+](CC[N+](=O)[O-])Cc1cccnc1 930089575 631105578 /nfs/dbraw/zinc/10/55/78/631105578.db2.gz CPRWUDXSPSQIFW-UHFFFAOYSA-N 1 2 195.222 0.790 10 5 ACBELO C[N@@H+](CC[N+](=O)[O-])Cc1cccnc1 930089575 631105580 /nfs/dbraw/zinc/10/55/80/631105580.db2.gz CPRWUDXSPSQIFW-UHFFFAOYSA-N 1 2 195.222 0.790 10 5 ACBELO C[C@@H]1CC[N@H+](CC[N+](=O)[O-])C[C@@H]1F 930243369 631109146 /nfs/dbraw/zinc/10/91/46/631109146.db2.gz DFNOZQOMBOTUMF-SFYZADRCSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@@H]1CC[N@@H+](CC[N+](=O)[O-])C[C@@H]1F 930243369 631109147 /nfs/dbraw/zinc/10/91/47/631109147.db2.gz DFNOZQOMBOTUMF-SFYZADRCSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@H]1CC[N@H+](CC[N+](=O)[O-])C[C@@H]1F 930243370 631109247 /nfs/dbraw/zinc/10/92/47/631109247.db2.gz DFNOZQOMBOTUMF-YUMQZZPRSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@H]1CC[N@@H+](CC[N+](=O)[O-])C[C@@H]1F 930243370 631109249 /nfs/dbraw/zinc/10/92/49/631109249.db2.gz DFNOZQOMBOTUMF-YUMQZZPRSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@H]1CC[N@H+](CC[N+](=O)[O-])C[C@H]1F 930243368 631109812 /nfs/dbraw/zinc/10/98/12/631109812.db2.gz DFNOZQOMBOTUMF-JGVFFNPUSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@H]1CC[N@@H+](CC[N+](=O)[O-])C[C@H]1F 930243368 631109817 /nfs/dbraw/zinc/10/98/17/631109817.db2.gz DFNOZQOMBOTUMF-JGVFFNPUSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@@H]1CC[N@H+](CC[N+](=O)[O-])C[C@H]1F 930243354 631110335 /nfs/dbraw/zinc/11/03/35/631110335.db2.gz DFNOZQOMBOTUMF-HTQZYQBOSA-N 1 2 190.218 0.943 10 5 ACBELO C[C@@H]1CC[N@@H+](CC[N+](=O)[O-])C[C@H]1F 930243354 631110337 /nfs/dbraw/zinc/11/03/37/631110337.db2.gz DFNOZQOMBOTUMF-HTQZYQBOSA-N 1 2 190.218 0.943 10 5 ACBELO O=[N+]([O-])CC[NH+]1CCC(F)(F)CC1 930292646 631112105 /nfs/dbraw/zinc/11/21/05/631112105.db2.gz HYFODURUCDSQJE-UHFFFAOYSA-N 1 2 194.181 0.994 10 5 ACBELO