smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])NCc1ccc(C(=O)NNC(=O)[C@H]2CCS(=O)(=O)C2)o1 ZINC000832702249 603250219 /nfs/dbraw/zinc/25/02/19/603250219.db2.gz NKPKAPDJOKFPDJ-ZETCQYMHSA-N -1 2 345.333 -0.757 20 50 EBGDLM O=C([O-])CCC(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC001611416410 971036349 /nfs/dbraw/zinc/03/63/49/971036349.db2.gz DCMYDXBGTRTWQJ-UHFFFAOYSA-N -1 2 328.350 -0.395 20 50 EBGDLM Cc1cccc(C(=O)NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)n1 ZINC001594388219 958693382 /nfs/dbraw/zinc/69/33/82/958693382.db2.gz RBCGYOAKGSBYKL-JTQLQIEISA-N -1 2 334.332 -0.526 20 50 EBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)o1 ZINC000832702248 603250272 /nfs/dbraw/zinc/25/02/72/603250272.db2.gz NKPKAPDJOKFPDJ-SSDOTTSWSA-N -1 2 345.333 -0.757 20 50 EBGDLM O=C([O-])NCCCC(=O)NNC(=O)c1ccc(N2CCCC2)nn1 ZINC000834229668 605974545 /nfs/dbraw/zinc/97/45/45/605974545.db2.gz DRPOGXATGKKQEQ-UHFFFAOYSA-N -1 2 336.352 -0.114 20 50 EBGDLM O=C([N-]NC(=O)c1c(F)cc(-c2nn[nH]n2)cc1F)c1cn[nH]n1 ZINC000823277170 946396808 /nfs/dbraw/zinc/39/68/08/946396808.db2.gz GGIKKHUNWBYBHY-UHFFFAOYSA-N -1 2 335.234 -0.662 20 50 EBGDLM Cc1cccc(C(=O)NNC(=O)C(=O)Nc2cncc(C(=O)[O-])c2)n1 ZINC001605320185 973152682 /nfs/dbraw/zinc/15/26/82/973152682.db2.gz BSYSAZILTRQRMW-UHFFFAOYSA-N -1 2 343.299 -0.117 20 50 EBGDLM O=C([O-])[C@@H]1C[C@@H]1C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000739453774 978638190 /nfs/dbraw/zinc/63/81/90/978638190.db2.gz LWNKDBOTYQQESY-JGVFFNPUSA-N -1 2 340.361 -0.539 20 50 EBGDLM O=C([O-])[C@H]1C[C@H]1C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000739453777 978638178 /nfs/dbraw/zinc/63/81/78/978638178.db2.gz LWNKDBOTYQQESY-SFYZADRCSA-N -1 2 340.361 -0.539 20 50 EBGDLM O=C([O-])NCCNC(=O)NNC(=O)c1cc(-n2ccnc2)ccn1 ZINC000834243042 605543359 /nfs/dbraw/zinc/54/33/59/605543359.db2.gz GBXBUAQWNUUCPR-UHFFFAOYSA-N -1 2 333.308 -0.521 20 50 EBGDLM CC(C)(C(=O)NNC(=O)c1ccccn1)N1CCN(C(=O)[O-])CC1 ZINC000823744252 603627618 /nfs/dbraw/zinc/62/76/18/603627618.db2.gz ZVOALZQWELEKNT-UHFFFAOYSA-N -1 2 335.364 -0.083 20 50 EBGDLM O=C([O-])NCC(=O)NCC(=O)NNc1nc(C(F)(F)F)cs1 ZINC000834198743 605400265 /nfs/dbraw/zinc/40/02/65/605400265.db2.gz MYKCKDQSTIYFIX-UHFFFAOYSA-N -1 2 341.271 -0.011 20 50 EBGDLM O=C([O-])NCC(=O)NCC(=O)NN=c1[nH]c(C(F)(F)F)cs1 ZINC000834198743 605400268 /nfs/dbraw/zinc/40/02/68/605400268.db2.gz MYKCKDQSTIYFIX-UHFFFAOYSA-N -1 2 341.271 -0.011 20 50 EBGDLM Cn1cc(-c2ncc(C(=O)NNC(=O)CCNC(=O)[O-])s2)cn1 ZINC000833943111 605844037 /nfs/dbraw/zinc/84/40/37/605844037.db2.gz CUOIITLHTCBVCR-UHFFFAOYSA-N -1 2 338.349 -0.038 20 50 EBGDLM Cc1ccc(C(=O)NNC(=O)NCCN2CCN(C(=O)[O-])CC2)o1 ZINC000830224844 603846404 /nfs/dbraw/zinc/84/64/04/603846404.db2.gz AMGDFTNZONEFKY-UHFFFAOYSA-N -1 2 339.352 -0.172 20 50 EBGDLM C[C@H](C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC001609700836 970466123 /nfs/dbraw/zinc/46/61/23/970466123.db2.gz DQPYETAVVVWULU-ZETCQYMHSA-N -1 2 328.350 -0.539 20 50 EBGDLM C[C@@H](C(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC001609700835 970466174 /nfs/dbraw/zinc/46/61/74/970466174.db2.gz DQPYETAVVVWULU-SSDOTTSWSA-N -1 2 328.350 -0.539 20 50 EBGDLM C[C@@H](CC(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000827303259 602070259 /nfs/dbraw/zinc/07/02/59/602070259.db2.gz CJYMQMYCEIDEAZ-QMMMGPOBSA-N -1 2 342.377 -0.149 20 50 EBGDLM C[C@H](CC(=O)[O-])C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000827303258 602070325 /nfs/dbraw/zinc/07/03/25/602070325.db2.gz CJYMQMYCEIDEAZ-MRVPVSSYSA-N -1 2 342.377 -0.149 20 50 EBGDLM Cc1[nH]nc(C(F)(F)F)c1C(=O)NNC(=O)NCCNC(=O)[O-] ZINC000829834107 603941110 /nfs/dbraw/zinc/94/11/10/603941110.db2.gz PTBDWMSTJGUJEK-UHFFFAOYSA-N -1 2 338.246 -0.051 20 50 EBGDLM O=C(C[N@@H+](CCO)C1CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826409863 607921789 /nfs/dbraw/zinc/92/17/89/607921789.db2.gz RTMRSPYUOCMJGR-UHFFFAOYSA-N -1 2 345.363 -0.916 20 50 EBGDLM O=C([O-])c1cccc(C(=O)NNC(=O)CNC(=O)c2ccco2)n1 ZINC000739298605 978627440 /nfs/dbraw/zinc/62/74/40/978627440.db2.gz WMOSAJNIICTXMC-UHFFFAOYSA-N -1 2 332.272 -0.436 20 50 EBGDLM O=C([O-])NCCC(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000739937978 978659409 /nfs/dbraw/zinc/65/94/09/978659409.db2.gz KNSGSMUSQPPVLF-UHFFFAOYSA-N -1 2 343.365 -0.602 20 50 EBGDLM O=C([O-])[C@@H]1C[C@H]1C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000739453766 978638170 /nfs/dbraw/zinc/63/81/70/978638170.db2.gz LWNKDBOTYQQESY-HTQZYQBOSA-N -1 2 340.361 -0.539 20 50 EBGDLM O=C([O-])NCC(=O)NNC(=O)c1cnn2c1[nH]c(=O)c1ccccc12 ZINC000834203761 605446364 /nfs/dbraw/zinc/44/63/64/605446364.db2.gz ZMIHGECXYXEEFV-UHFFFAOYSA-N -1 2 344.287 -0.796 20 50 EBGDLM O=C([O-])CCNC(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000819492577 955448689 /nfs/dbraw/zinc/44/86/89/955448689.db2.gz NZXBMEMCMBRKNF-UHFFFAOYSA-N -1 2 343.365 -0.602 20 50 EBGDLM Cc1cccc(C(=O)NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)n1 ZINC001594388220 958693853 /nfs/dbraw/zinc/69/38/53/958693853.db2.gz RBCGYOAKGSBYKL-SNVBAGLBSA-N -1 2 334.332 -0.526 20 50 EBGDLM Cc1cccc(C(=O)NNC(=O)c2cccn(CC(=O)[O-])c2=O)n1 ZINC001605320366 973154221 /nfs/dbraw/zinc/15/42/21/973154221.db2.gz IYTHFMMZACYGNM-UHFFFAOYSA-N -1 2 330.300 -0.289 20 50 EBGDLM O=C([O-])[C@H]1C[C@@H]1C(=O)NNC(=O)c1csc(N2CCOCC2)n1 ZINC000739453780 978638381 /nfs/dbraw/zinc/63/83/81/978638381.db2.gz LWNKDBOTYQQESY-YUMQZZPRSA-N -1 2 340.361 -0.539 20 50 EBGDLM