smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c(=O)cc([O-])n(NC2=NNC3(c4ccccc4-c4ccccc43)C(=O)N2)c1=S ZINC000001641982 562923539 /nfs/dbraw/zinc/92/35/39/562923539.db2.gz VRPGDYMAUQOCQC-UHFFFAOYSA-N -1 0 446.492 0.937 40 30 ICEBRM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004565978 557142675 /nfs/dbraw/zinc/14/26/75/557142675.db2.gz AZLVLUVDAXJKAC-UZKISEOXSA-N -1 0 447.396 0.375 40 30 ICEBRM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004565980 557142704 /nfs/dbraw/zinc/14/27/04/557142704.db2.gz AZLVLUVDAXJKAC-LBGFYVEZSA-N -1 0 447.396 0.375 40 30 ICEBRM N#Cc1ccccc1NC(=O)C(NNc1ccc([N+](=O)[O-])cc1)=C1C(=O)[N-]C(=O)NC1=O ZINC000016958016 556650930 /nfs/dbraw/zinc/65/09/30/556650930.db2.gz WAFQHDTXVORHPL-MFKUBSTISA-N -1 0 435.356 0.855 40 30 ICEBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)C(NNC(=S)NN)=C1SC(=S)[N-]C1=O ZINC000017213189 556673378 /nfs/dbraw/zinc/67/33/78/556673378.db2.gz DIFVXQFVTKOSRM-ZBPACCJBSA-N -1 0 427.493 0.892 40 30 ICEBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)C(NNC(=S)NN)=C1SC(=S)[N-]C1=O ZINC000017213192 556673450 /nfs/dbraw/zinc/67/34/50/556673450.db2.gz DIFVXQFVTKOSRM-SEYNJHBTSA-N -1 0 427.493 0.892 40 30 ICEBRM O=C([O-])C=Cc1ccc(C(NC(=O)N2C(=O)C=CC2=O)NC(=O)N2C(=O)C=CC2=O)cc1 ZINC000017425575 527549697 /nfs/dbraw/zinc/54/96/97/527549697.db2.gz OVZMKHXEUABRLA-KMKOMSMNSA-N -1 0 438.352 0.257 40 30 ICEBRM CCO[S@@](=O)c1cccnc1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000021988979 1072477612 /nfs/dbraw/zinc/47/76/12/1072477612.db2.gz URJYLLNGWZHWIC-MHZLTWQESA-N -1 0 431.452 0.663 40 30 ICEBRM CCO[S@](=O)c1cccnc1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1 ZINC000021988981 1072477356 /nfs/dbraw/zinc/47/73/56/1072477356.db2.gz URJYLLNGWZHWIC-HHHXNRCGSA-N -1 0 431.452 0.663 40 30 ICEBRM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000025692786 557409515 /nfs/dbraw/zinc/40/95/15/557409515.db2.gz AZLVLUVDAXJKAC-MFXIWVOTSA-N -1 0 447.396 0.375 40 30 ICEBRM O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c([O-])cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000025692794 557409873 /nfs/dbraw/zinc/40/98/73/557409873.db2.gz AZLVLUVDAXJKAC-BWZYDDMPSA-N -1 0 447.396 0.375 40 30 ICEBRM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000028630683 569582740 /nfs/dbraw/zinc/58/27/40/569582740.db2.gz OFVLGDICTFRJMM-NWKLCKOQSA-N -1 0 444.440 0.836 40 30 in-vitro ICEBRM COc1ccc(CCN2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501447 556538113 /nfs/dbraw/zinc/53/81/13/556538113.db2.gz LIBZGSREACJJLZ-FXDIGPMBSA-N -1 0 442.515 0.436 40 30 ICEBRM COc1ccc(CCN2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501448 556538075 /nfs/dbraw/zinc/53/80/75/556538075.db2.gz LIBZGSREACJJLZ-PSEQUABUSA-N -1 0 442.515 0.436 40 30 ICEBRM COc1ccc(CCN2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032501449 556538001 /nfs/dbraw/zinc/53/80/01/556538001.db2.gz LIBZGSREACJJLZ-NOJWBWKLSA-N -1 0 442.515 0.436 40 30 ICEBRM COc1ccc(CCN2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032501450 556538035 /nfs/dbraw/zinc/53/80/35/556538035.db2.gz LIBZGSREACJJLZ-VVWDJWGFSA-N -1 0 442.515 0.436 40 30 ICEBRM CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032502738 556538382 /nfs/dbraw/zinc/53/83/82/556538382.db2.gz BPOZVMWJJCLVHB-YQTDRKPDSA-N -1 0 427.504 0.455 40 30 ICEBRM CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032502740 556538378 /nfs/dbraw/zinc/53/83/78/556538378.db2.gz BPOZVMWJJCLVHB-IKZORZIJSA-N -1 0 427.504 0.455 40 30 ICEBRM CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000032502742 556538351 /nfs/dbraw/zinc/53/83/51/556538351.db2.gz BPOZVMWJJCLVHB-NERIXLHVSA-N -1 0 427.504 0.455 40 30 ICEBRM CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000032502744 556538321 /nfs/dbraw/zinc/53/83/21/556538321.db2.gz BPOZVMWJJCLVHB-LKXWOGMASA-N -1 0 427.504 0.455 40 30 ICEBRM Cn1c2nc(Br)n(CCN=Nc3ccc(C(=O)[O-])cc3)c2c(=O)n(C)c1=O ZINC000085909422 527118899 /nfs/dbraw/zinc/11/88/99/527118899.db2.gz NOTUZTVWJNEQAB-WSVATBPTSA-N -1 0 435.238 0.992 40 30 ICEBRM O=C(ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)c1ccc(I)cc1 ZINC000100187837 569181669 /nfs/dbraw/zinc/18/16/69/569181669.db2.gz SWWKKFVOQFEWOF-QMMMGPOBSA-N -1 0 425.156 0.378 40 30 ICEBRM O=C(ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O)c1ccc(I)cc1 ZINC000100187841 526432872 /nfs/dbraw/zinc/43/28/72/526432872.db2.gz SWWKKFVOQFEWOF-MRVPVSSYSA-N -1 0 425.156 0.378 40 30 ICEBRM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccc(S(N)(=O)=O)cc2)c1=O ZINC000100530614 527109919 /nfs/dbraw/zinc/10/99/19/527109919.db2.gz HFKUFWILJTYGFJ-XSFVSMFZSA-N -1 0 447.458 0.500 40 30 ICEBRM COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304412 557287205 /nfs/dbraw/zinc/28/72/05/557287205.db2.gz DKYOHYADQZFNQF-KDIIBKRDSA-N -1 0 444.487 0.406 40 30 ICEBRM COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304416 557287112 /nfs/dbraw/zinc/28/71/12/557287112.db2.gz DKYOHYADQZFNQF-LDCPQAAESA-N -1 0 444.487 0.406 40 30 ICEBRM COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101304421 557287210 /nfs/dbraw/zinc/28/72/10/557287210.db2.gz DKYOHYADQZFNQF-ZQXLEQPTSA-N -1 0 444.487 0.406 40 30 ICEBRM COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101304426 557287101 /nfs/dbraw/zinc/28/71/01/557287101.db2.gz DKYOHYADQZFNQF-KMAXZNGKSA-N -1 0 444.487 0.406 40 30 ICEBRM CCOc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309037 557287701 /nfs/dbraw/zinc/28/77/01/557287701.db2.gz JLUDZYMXDLRTDA-WTIFFKHKSA-N -1 0 428.488 0.788 40 30 ICEBRM CCOc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309043 557287674 /nfs/dbraw/zinc/28/76/74/557287674.db2.gz JLUDZYMXDLRTDA-NIQMNWOISA-N -1 0 428.488 0.788 40 30 ICEBRM CCOc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309044 557287685 /nfs/dbraw/zinc/28/76/85/557287685.db2.gz JLUDZYMXDLRTDA-RUIRWZRLSA-N -1 0 428.488 0.788 40 30 ICEBRM CCOc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309048 557287688 /nfs/dbraw/zinc/28/76/88/557287688.db2.gz JLUDZYMXDLRTDA-AUVQNDJMSA-N -1 0 428.488 0.788 40 30 ICEBRM COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312645 557289240 /nfs/dbraw/zinc/28/92/40/557289240.db2.gz MINFOBFASXODIY-KDIIBKRDSA-N -1 0 444.487 0.406 40 30 ICEBRM COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312648 557289167 /nfs/dbraw/zinc/28/91/67/557289167.db2.gz MINFOBFASXODIY-LDCPQAAESA-N -1 0 444.487 0.406 40 30 ICEBRM COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000101312649 557289175 /nfs/dbraw/zinc/28/91/75/557289175.db2.gz MINFOBFASXODIY-ZQXLEQPTSA-N -1 0 444.487 0.406 40 30 ICEBRM COc1ccc(N2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1 ZINC000101312650 557289308 /nfs/dbraw/zinc/28/93/08/557289308.db2.gz MINFOBFASXODIY-KMAXZNGKSA-N -1 0 444.487 0.406 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315374 527614016 /nfs/dbraw/zinc/61/40/16/527614016.db2.gz MPHNPFRSJBMIFD-OFGXNVERSA-N -1 0 430.479 0.566 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000101315377 557290036 /nfs/dbraw/zinc/29/00/36/557290036.db2.gz MPHNPFRSJBMIFD-JOUJLLDFSA-N -1 0 430.479 0.566 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000101315379 557290069 /nfs/dbraw/zinc/29/00/69/557290069.db2.gz MPHNPFRSJBMIFD-MQINBFPNSA-N -1 0 430.479 0.566 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000101315382 557290027 /nfs/dbraw/zinc/29/00/27/557290027.db2.gz MPHNPFRSJBMIFD-OTSFIGDKSA-N -1 0 430.479 0.566 40 30 ICEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316434 557290300 /nfs/dbraw/zinc/29/03/00/557290300.db2.gz ZRIHAYQPBLIOFX-SDZGGDSUSA-N -1 0 426.472 0.877 40 30 ICEBRM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316437 557290251 /nfs/dbraw/zinc/29/02/51/557290251.db2.gz ZRIHAYQPBLIOFX-FURHPPOOSA-N -1 0 426.472 0.877 40 30 ICEBRM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316439 527570543 /nfs/dbraw/zinc/57/05/43/527570543.db2.gz ZRIHAYQPBLIOFX-JEAYPWRASA-N -1 0 426.472 0.877 40 30 ICEBRM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316440 557290244 /nfs/dbraw/zinc/29/02/44/557290244.db2.gz ZRIHAYQPBLIOFX-BPWMAGOZSA-N -1 0 426.472 0.877 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316445 527614038 /nfs/dbraw/zinc/61/40/38/527614038.db2.gz WHIAFBWHLPVKTQ-SDZGGDSUSA-N -1 0 442.471 0.114 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316446 557290314 /nfs/dbraw/zinc/29/03/14/557290314.db2.gz WHIAFBWHLPVKTQ-FURHPPOOSA-N -1 0 442.471 0.114 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316447 557290267 /nfs/dbraw/zinc/29/02/67/557290267.db2.gz WHIAFBWHLPVKTQ-JEAYPWRASA-N -1 0 442.471 0.114 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2 ZINC000101316448 557290280 /nfs/dbraw/zinc/29/02/80/557290280.db2.gz WHIAFBWHLPVKTQ-BPWMAGOZSA-N -1 0 442.471 0.114 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000101317951 557291002 /nfs/dbraw/zinc/29/10/02/557291002.db2.gz VQOZSCVEPGPGMB-CZFBLOLDSA-N -1 0 428.444 0.118 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101317956 557290934 /nfs/dbraw/zinc/29/09/34/557290934.db2.gz VQOZSCVEPGPGMB-SCTZSISDSA-N -1 0 428.444 0.118 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000101317960 557290997 /nfs/dbraw/zinc/29/09/97/557290997.db2.gz VQOZSCVEPGPGMB-OSQJCFGUSA-N -1 0 428.444 0.118 40 30 ICEBRM O=C([O-])COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000101317962 557291019 /nfs/dbraw/zinc/29/10/19/557291019.db2.gz VQOZSCVEPGPGMB-OWOZLIETSA-N -1 0 428.444 0.118 40 30 ICEBRM COc1ccc(CN2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318378 557291181 /nfs/dbraw/zinc/29/11/81/557291181.db2.gz BRUYXHWERVNLAA-WTIFFKHKSA-N -1 0 428.488 0.393 40 30 ICEBRM COc1ccc(CN2/C(=N\C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318381 557291218 /nfs/dbraw/zinc/29/12/18/557291218.db2.gz BRUYXHWERVNLAA-NIQMNWOISA-N -1 0 428.488 0.393 40 30 ICEBRM COc1ccc(CN2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101318384 524018499 /nfs/dbraw/zinc/01/84/99/524018499.db2.gz BRUYXHWERVNLAA-RUIRWZRLSA-N -1 0 428.488 0.393 40 30 ICEBRM COc1ccc(CN2/C(=N\C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101318387 524018711 /nfs/dbraw/zinc/01/87/11/524018711.db2.gz BRUYXHWERVNLAA-AUVQNDJMSA-N -1 0 428.488 0.393 40 30 ICEBRM N#Cc1ccccc1NC(=O)C(NNc1ccc([N+](=O)[O-])cc1)=C1C(=O)[N-]C(=O)NC1=O ZINC000102932201 526741446 /nfs/dbraw/zinc/74/14/46/526741446.db2.gz WAFQHDTXVORHPL-MYYYXRDXSA-N -1 0 435.356 0.855 40 30 ICEBRM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C(=O)[C@]1(C)CNC(=C(O1)C3=O)C2=O ZINC000104207302 557322208 /nfs/dbraw/zinc/32/22/08/557322208.db2.gz AEOHQCNSULXJCM-POPOXYJHSA-N -1 0 441.436 0.739 40 30 ICEBRM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@H](C)[C@H](O)[C@H](O)C(=O)[C@]1(C)CNC(=C(O1)C3=O)C2=O ZINC000104207309 557322243 /nfs/dbraw/zinc/32/22/43/557322243.db2.gz AEOHQCNSULXJCM-BIAITUSXSA-N -1 0 441.436 0.739 40 30 ICEBRM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@@H](C)[C@H](O)[C@H](O)C(=O)[C@]1(C)CNC(=C(O1)C3=O)C2=O ZINC000104207316 557322185 /nfs/dbraw/zinc/32/21/85/557322185.db2.gz AEOHQCNSULXJCM-HRDMUKPFSA-N -1 0 441.436 0.739 40 30 ICEBRM Cc1cc2c3c(c1[O-])C(=O)C(C)=C[C@@H](C)[C@H](O)[C@H](O)C(=O)[C@]1(C)CNC(=C(O1)C3=O)C2=O ZINC000104207323 525630038 /nfs/dbraw/zinc/63/00/38/525630038.db2.gz AEOHQCNSULXJCM-JDVHBMOGSA-N -1 0 441.436 0.739 40 30 ICEBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)C(NNC(=S)NN)=C1SC(=S)[N-]C1=O ZINC000104293706 557324364 /nfs/dbraw/zinc/32/43/64/557324364.db2.gz DIFVXQFVTKOSRM-YSUMALLGSA-N -1 0 427.493 0.052 40 30 ICEBRM Cc1ccc([N+](=O)[O-])cc1NC(=O)C(NNC(=S)NN)=C1SC(=S)[N-]C1=O ZINC000104293712 557324243 /nfs/dbraw/zinc/32/42/43/557324243.db2.gz DIFVXQFVTKOSRM-QNNPZSRPSA-N -1 0 427.493 0.052 40 30 ICEBRM C#CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-] ZINC000258837103 569304060 /nfs/dbraw/zinc/30/40/60/569304060.db2.gz QZQUQXNQKWZDNM-UHFFFAOYSA-N -1 0 436.498 0.227 40 30 ICEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O ZINC000409209274 556998301 /nfs/dbraw/zinc/99/83/01/556998301.db2.gz INEKRRAULGWHMB-RVDMUPIBSA-N -1 0 429.429 0.581 40 30 ICEBRM C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)C1=O ZINC000409220077 557003879 /nfs/dbraw/zinc/00/38/79/557003879.db2.gz XZSRVBKQJUYDDL-FOWTUZBSSA-N -1 0 443.456 0.971 40 30 ICEBRM CCN1c2ccccc2C(=N[N-]c2nc(N3CCOCC3)nc(N3CCOCC3)n2)C1=O ZINC000409226829 557014428 /nfs/dbraw/zinc/01/44/28/557014428.db2.gz WBLCCTZNSDXGEE-KOEQRZSOSA-N -1 0 438.492 0.728 40 30 ICEBRM