smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)Cc1c(C#N)c(NC=C2C(=O)[N-]C(=S)NC2=O)sc1C(=O)OC ZINC000029006506 1070615757 /nfs/dbraw/zinc/61/57/57/1070615757.db2.gz RCVFFQFIZRDPBN-UHFFFAOYSA-N -1 1 408.417 -0.051 20 30 HBEDMM N#Cc1ccc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1[O-] ZINC000442962511 1071268681 /nfs/dbraw/zinc/26/86/81/1071268681.db2.gz HCYMNFAVYJUBMK-HNNXBMFYSA-N -1 1 406.464 -0.675 20 30 HBEDMM N#Cc1ccc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1[O-] ZINC000442962514 1070953734 /nfs/dbraw/zinc/95/37/34/1070953734.db2.gz HCYMNFAVYJUBMK-OAHLLOKOSA-N -1 1 406.464 -0.675 20 30 HBEDMM C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(c3nc(C(=O)OCC)n[n-]3)CC2)C1=O ZINC000444672148 1071342052 /nfs/dbraw/zinc/34/20/52/1071342052.db2.gz YUCJILYOAWJPAZ-UHFFFAOYSA-N -1 1 418.410 -0.336 20 30 HBEDMM N#Cc1ccc(OC2CN(C(=O)c3ccc(S(=O)(=O)[N-]CC(N)=O)o3)C2)cc1 ZINC000461742635 1069708457 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UHCDNJQZVBEEGE-UHFFFAOYSA-N -1 1 408.462 -0.011 20 30 HBEDMM O=c1nc(NN=Cc2c(=O)n3ccccc3nc2N2CCOCC2)nc2[nH][n-]cc1-2 ZINC000731154779 1069776534 /nfs/dbraw/zinc/77/65/34/1069776534.db2.gz CXVAPJUJRZTDEY-UHFFFAOYSA-N -1 1 407.394 -0.278 20 30 HBEDMM O=C(CCCN=C1NS(=O)(=O)c2ccccc21)N1CCO[C@@H](c2nn[n-]n2)C1 ZINC000732091616 1069819808 /nfs/dbraw/zinc/81/98/08/1069819808.db2.gz KREDWXKKHXLYKU-GFCCVEGCSA-N -1 1 405.440 -0.382 20 30 HBEDMM O=C(CCCN=C1NS(=O)(=O)c2ccccc21)N1CCO[C@H](c2nn[n-]n2)C1 ZINC000732091617 1069820062 /nfs/dbraw/zinc/82/00/62/1069820062.db2.gz KREDWXKKHXLYKU-LBPRGKRZSA-N -1 1 405.440 -0.382 20 30 HBEDMM CN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)C(=O)NCc2nn[n-]n2)c1 ZINC000737268456 1069970946 /nfs/dbraw/zinc/97/09/46/1069970946.db2.gz HJTCAQPABUFYPL-DEDYPNTBSA-N -1 1 406.428 -0.733 20 30 HBEDMM CN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)C(=O)NCc2nn[n-]n2)c1 ZINC000737268457 1069971084 /nfs/dbraw/zinc/97/10/84/1069971084.db2.gz HJTCAQPABUFYPL-MOSHPQCFSA-N -1 1 406.428 -0.733 20 30 HBEDMM CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C(=O)NCc2nn[n-]n2)cc1 ZINC000737268511 1069971149 /nfs/dbraw/zinc/97/11/49/1069971149.db2.gz KLDTVEVNRILTLX-DEDYPNTBSA-N -1 1 406.428 -0.733 20 30 HBEDMM CN1CCCC1=NS(=O)(=O)c1ccc(NC(=O)C(=O)NCc2nn[n-]n2)cc1 ZINC000737268512 1069971052 /nfs/dbraw/zinc/97/10/52/1069971052.db2.gz KLDTVEVNRILTLX-MOSHPQCFSA-N -1 1 406.428 -0.733 20 30 HBEDMM C#Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)[N-]CC(N)=O)o2)c1 ZINC000741145429 1069999698 /nfs/dbraw/zinc/99/96/98/1069999698.db2.gz AUWQCIWXSJNVQI-UHFFFAOYSA-N -1 1 418.431 -0.265 20 30 HBEDMM C#Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)[N-]CC(N)=O)o2)c1 ZINC000741145447 1069999714 /nfs/dbraw/zinc/99/97/14/1069999714.db2.gz BTOPMXZWYQEQOY-UHFFFAOYSA-N -1 1 404.404 -0.607 20 30 HBEDMM C[C@H](CC(=O)N1CCO[C@H](c2nn[n-]n2)C1)N=C1NS(=O)(=O)c2ccccc21 ZINC000742649774 1070031583 /nfs/dbraw/zinc/03/15/83/1070031583.db2.gz HKOPDVKIETUUIJ-PWSUYJOCSA-N -1 1 405.440 -0.383 20 30 HBEDMM 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