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#N)C(=O)C1=O 5599954 343005526 /nfs/dbraw/zinc/00/55/26/343005526.db2.gz GEGFGRKJMFGDLJ-SCSAIBSYSA-N 0 2 138.126 -0.833 40 30 ABEBLN CN1C[C@@H](C#N)C(=O)C1=O 5599954 343005527 /nfs/dbraw/zinc/00/55/27/343005527.db2.gz GEGFGRKJMFGDLJ-SCSAIBSYSA-N 0 2 138.126 -0.833 40 30 ABEBLN C/C(=N\O)c1c[n+]([O-])ccn1 104137067 166052934 /nfs/dbraw/zinc/05/29/34/166052934.db2.gz XBCHINXQLDZALA-VMPITWQZSA-N 0 2 153.141 -0.087 40 30 ABEBLN C/C(=N\[O-])c1c[n+]([O-])cc[nH+]1 104137067 166052936 /nfs/dbraw/zinc/05/29/36/166052936.db2.gz XBCHINXQLDZALA-VMPITWQZSA-N 0 2 153.141 -0.087 40 30 ABEBLN C/C(=N/O)c1c[n+]([O-])ccn1 16976215 166053334 /nfs/dbraw/zinc/05/33/34/166053334.db2.gz XBCHINXQLDZALA-YVMONPNESA-N 0 2 153.141 -0.087 40 30 ABEBLN C/C(=N/[O-])c1c[n+]([O-])cc[nH+]1 16976215 166053337 /nfs/dbraw/zinc/05/33/37/166053337.db2.gz XBCHINXQLDZALA-YVMONPNESA-N 0 2 153.141 -0.087 40 30 ABEBLN C=CCN1CC[NH+](CC(=O)[O-])CC1 19363025 166178318 /nfs/dbraw/zinc/17/83/18/166178318.db2.gz RIVUQRGFWMXIBY-UHFFFAOYSA-N 0 2 184.239 -0.125 40 30 ABEBLN C=CCOC1CS(=O)(=O)CC1O 3098909 166196894 /nfs/dbraw/zinc/19/68/94/166196894.db2.gz FOPJSWUFDQDSJJ-RNFRBKRXSA-N 0 2 192.236 -0.653 40 30 ABEBLN CC(=O)Oc1c(O)cc(C)oc1=O 5082917 166291657 /nfs/dbraw/zinc/29/16/57/166291657.db2.gz VPOWFCFQNHOSJZ-SSDOTTSWSA-N 0 2 184.147 -0.052 40 30 ABEBLN CC(=O)Oc1c(O)cc(C)oc1=O 1716731 166293720 /nfs/dbraw/zinc/29/37/20/166293720.db2.gz VPOWFCFQNHOSJZ-ZETCQYMHSA-N 0 2 184.147 -0.052 40 30 ABEBLN CCN1CC[C@@H](C#N)C(=O)C1=O 217784786 167218042 /nfs/dbraw/zinc/21/80/42/167218042.db2.gz KEGBUKWOLVMREJ-LURJTMIESA-N 0 2 166.180 -0.053 40 30 ABEBLN CCN1CC[C@H](C#N)C(=O)C1=O 217784860 167219709 /nfs/dbraw/zinc/21/97/09/167219709.db2.gz KEGBUKWOLVMREJ-ZCFIWIBFSA-N 0 2 166.180 -0.053 40 30 ABEBLN Cn1c(N)c(C#N)c(O)c(F)c1=O 95096571 169033150 /nfs/dbraw/zinc/03/31/50/169033150.db2.gz UDGWZTJUVFFVEU-UHFFFAOYSA-N 0 2 183.142 -0.316 40 30 ABEBLN N#CCc1n[nH]c(=O)o1 211620849 169104350 /nfs/dbraw/zinc/10/43/50/169104350.db2.gz UNVQOHDVTQHGKO-UHFFFAOYSA-N 0 2 125.087 -0.571 40 30 ABEBLN Nc1[nH+]c(C(=N[O-])C(=O)O)cs1 255004223 169304460 /nfs/dbraw/zinc/30/44/60/169304460.db2.gz URGSBEYHHRKMJL-UHFFFAOYSA-N 0 2 187.180 -0.012 40 30 ABEBLN Nc1[nH+]c(/C(=N\[O-])C(=O)O)cs1 5161637 169305105 /nfs/dbraw/zinc/30/51/05/169305105.db2.gz URGSBEYHHRKMJL-FPYGCLRLSA-N 0 2 187.180 -0.012 40 30 ABEBLN O/N=C1/C(/C=N/O)=NO/C1=N/O 100922364 169314660 /nfs/dbraw/zinc/31/46/60/169314660.db2.gz MUSJQOCVOMJUNH-MDYVDHJRSA-N 0 2 172.100 -0.550 40 30 ABEBLN O=C(NCC#CCO)C(F)(F)F 1614435 169327103 /nfs/dbraw/zinc/32/71/03/169327103.db2.gz KCELTCFMLPYTQM-UHFFFAOYSA-N 0 2 181.113 -0.339 40 30 ABEBLN O=CCCn1[nH]c(=O)ccc1=O 1623989 169396752 /nfs/dbraw/zinc/39/67/52/169396752.db2.gz VSYWOROPESYNFP-UHFFFAOYSA-N 0 2 168.152 -0.874 40 30 ABEBLN [O-][n+]1ccn(O)c1/C=N\O 100243022 190611472 /nfs/dbraw/zinc/61/14/72/190611472.db2.gz GIYNRPHNOZABMN-HYXAFXHYSA-N 0 2 143.102 -0.833 40 30 ABEBLN CC(C)N1CC(C#N)C(=O)C1=O 4722973 342994501 /nfs/dbraw/zinc/99/45/01/342994501.db2.gz JWODGKSSAMJXMR-LURJTMIESA-N 0 2 166.180 -0.054 40 30 ABEBLN CC(C)N1C[C@H](C#N)C(=O)C1=O 4722973 342994504 /nfs/dbraw/zinc/99/45/04/342994504.db2.gz JWODGKSSAMJXMR-LURJTMIESA-N 0 2 166.180 -0.054 40 30 ABEBLN CC(C)N1CC(C#N)=C(O)C1=O 4722973 342994505 /nfs/dbraw/zinc/99/45/05/342994505.db2.gz JWODGKSSAMJXMR-LURJTMIESA-N 0 2 166.180 -0.054 40 30 ABEBLN CN1CC(C#N)C(=O)C1=O 4722972 342994590 /nfs/dbraw/zinc/99/45/90/342994590.db2.gz GEGFGRKJMFGDLJ-BYPYZUCNSA-N 0 2 138.126 -0.833 40 30 ABEBLN CN1C[C@H](C#N)C(=O)C1=O 4722972 342994591 /nfs/dbraw/zinc/99/45/91/342994591.db2.gz GEGFGRKJMFGDLJ-BYPYZUCNSA-N 0 2 138.126 -0.833 40 30 ABEBLN CC(C)N1CC(C#N)C(=O)C1=O 5455239 343003051 /nfs/dbraw/zinc/00/30/51/343003051.db2.gz JWODGKSSAMJXMR-ZCFIWIBFSA-N 0 2 166.180 -0.054 40 30 ABEBLN CC(C)N1C[C@@H](C#N)C(=O)C1=O 5455239 343003053 /nfs/dbraw/zinc/00/30/53/343003053.db2.gz JWODGKSSAMJXMR-ZCFIWIBFSA-N 0 2 166.180 -0.054 40 30 ABEBLN CC(C)N1CC(C#N)=C(O)C1=O 5455239 343003056 /nfs/dbraw/zinc/00/30/56/343003056.db2.gz JWODGKSSAMJXMR-ZCFIWIBFSA-N 0 2 166.180 -0.054 40 30 ABEBLN CN1CC[C@H](C#N)C(=O)C1=O 217784480 344406123 /nfs/dbraw/zinc/40/61/23/344406123.db2.gz ZDRLMVVRXUBBOZ-RXMQYKEDSA-N 0 2 152.153 -0.443 40 30 ABEBLN CN1CC[C@@H](C#N)C(=O)C1=O 217784389 344406139 /nfs/dbraw/zinc/40/61/39/344406139.db2.gz ZDRLMVVRXUBBOZ-YFKPBYRVSA-N 0 2 152.153 -0.443 40 30 ABEBLN Cc1nc2[nH]cnn2c(=O)c1CC#N 10157055 351360112 /nfs/dbraw/zinc/36/01/12/351360112.db2.gz DTDOXFSAKXPTJC-UHFFFAOYSA-N 0 2 189.178 -0.208 40 30 ABEBLN O=C1C=CO[C@H]1CO 104402620 526959949 /nfs/dbraw/zinc/95/99/49/526959949.db2.gz MCPPEQAMTFKQFR-YFKPBYRVSA-N 0 2 114.100 -0.540 40 30 ABEBLN