smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000015501787 561752950 /nfs/dbraw/zinc/75/29/50/561752950.db2.gz ODWAWOIUPXBZKQ-KQYNXXCUSA-N -3 2 541.190 -0.925 1 0 in-vitro KBAFLL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000015501787 561752948 /nfs/dbraw/zinc/75/29/48/561752948.db2.gz ODWAWOIUPXBZKQ-KQYNXXCUSA-N -3 2 541.190 -0.925 1 0 in-vitro KBAFLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)[O-] ZINC000026404415 561789580 /nfs/dbraw/zinc/78/95/80/561789580.db2.gz OFTGJYFRYFOIEG-ZMKOKQNLSA-N -3 2 632.560 -0.657 1 0 KBAFLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)[O-] ZINC000026404415 561789577 /nfs/dbraw/zinc/78/95/77/561789577.db2.gz OFTGJYFRYFOIEG-ZMKOKQNLSA-N -3 2 632.560 -0.657 1 0 KBAFLL CCCCCC(=O)OCCN(CC[N@@H+](CCOC(=O)CCCCC)CC(=O)N(CC(=O)[O-])CC(=O)[O-])CC(=O)N(CC(=O)[O-])CC(=O)[O-] ZINC000026729927 561816667 /nfs/dbraw/zinc/81/66/67/561816667.db2.gz ACILHYLIOYQJEA-UHFFFAOYSA-N -3 2 690.744 -0.167 1 0 KBAFLL CCCCCC(=O)OCCN(CC[N@H+](CCOC(=O)CCCCC)CC(=O)N(CC(=O)[O-])CC(=O)[O-])CC(=O)N(CC(=O)[O-])CC(=O)[O-] ZINC000026729927 561816666 /nfs/dbraw/zinc/81/66/66/561816666.db2.gz ACILHYLIOYQJEA-UHFFFAOYSA-N -3 2 690.744 -0.167 1 0 KBAFLL CCC(CC)C(=O)NCC(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026828144 561822393 /nfs/dbraw/zinc/82/23/93/561822393.db2.gz KNTSYHIGMZBALU-FHWLQOOXSA-N -2 2 569.656 -0.389 1 0 KBAFLL CCC(CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000026828150 561822323 /nfs/dbraw/zinc/82/23/23/561822323.db2.gz VRSTZDVILMURLO-LEAZDLGRSA-N -2 2 583.683 0.000 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O[P@](=O)([O-])O)cc2)C(=O)N1)C(=O)[O-] ZINC000026836752 561824644 /nfs/dbraw/zinc/82/46/44/561824644.db2.gz CRYHRDPKUGSTQE-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)C(=O)N1)C(=O)[O-] ZINC000026836752 561824642 /nfs/dbraw/zinc/82/46/42/561824642.db2.gz CRYHRDPKUGSTQE-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026836883 561824649 /nfs/dbraw/zinc/82/46/49/561824649.db2.gz VRDNLJZEEVNRFF-JPHBTFASSA-N -4 2 660.570 -0.870 1 0 KBAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000026836883 561824647 /nfs/dbraw/zinc/82/46/47/561824647.db2.gz VRDNLJZEEVNRFF-JPHBTFASSA-N -4 2 660.570 -0.870 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026837652 561824782 /nfs/dbraw/zinc/82/47/82/561824782.db2.gz NENDUAQWIARAPR-AMQQXSHDSA-N -4 2 660.570 -0.870 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026837652 561824780 /nfs/dbraw/zinc/82/47/80/561824780.db2.gz NENDUAQWIARAPR-AMQQXSHDSA-N -4 2 660.570 -0.870 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)[O-])C(=O)[O-] ZINC000026837828 561824908 /nfs/dbraw/zinc/82/49/08/561824908.db2.gz CGHRFRRGSHXTOG-BEACGEKWSA-N -3 2 632.560 -0.657 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)[O-])C(=O)[O-] ZINC000026837828 561824906 /nfs/dbraw/zinc/82/49/06/561824906.db2.gz CGHRFRRGSHXTOG-BEACGEKWSA-N -3 2 632.560 -0.657 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)[O-])C(=O)[O-] ZINC000026837836 561824887 /nfs/dbraw/zinc/82/48/87/561824887.db2.gz RAVFBPCQCJJOSK-BEACGEKWSA-N -3 2 632.560 -0.657 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H]([NH3+])Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)[O-])C(=O)[O-] ZINC000026837836 561824886 /nfs/dbraw/zinc/82/48/86/561824886.db2.gz RAVFBPCQCJJOSK-BEACGEKWSA-N -3 2 632.560 -0.657 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026839156 561825192 /nfs/dbraw/zinc/82/51/92/561825192.db2.gz NQNQZQODNOQUDR-XUQLPURUSA-N -4 2 674.597 -0.480 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026839156 561825190 /nfs/dbraw/zinc/82/51/90/561825190.db2.gz NQNQZQODNOQUDR-XUQLPURUSA-N -4 2 674.597 -0.480 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026841034 561825908 /nfs/dbraw/zinc/82/59/08/561825908.db2.gz XJVJSCKYGJXCFF-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026841034 561825906 /nfs/dbraw/zinc/82/59/06/561825906.db2.gz XJVJSCKYGJXCFF-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026842436 561825948 /nfs/dbraw/zinc/82/59/48/561825948.db2.gz CSDYMBNCDJILRM-AMQQXSHDSA-N -4 2 660.570 -0.870 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026842436 561825946 /nfs/dbraw/zinc/82/59/46/561825946.db2.gz CSDYMBNCDJILRM-AMQQXSHDSA-N -4 2 660.570 -0.870 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026842453 561825974 /nfs/dbraw/zinc/82/59/74/561825974.db2.gz BFUATPWZPUCASW-CKOFRJKFSA-N -3 2 600.518 -0.961 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026842453 561825972 /nfs/dbraw/zinc/82/59/72/561825972.db2.gz BFUATPWZPUCASW-CKOFRJKFSA-N -3 2 600.518 -0.961 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O[P@](=O)([O-])O)cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1)C(=O)[O-] ZINC000026842965 561826152 /nfs/dbraw/zinc/82/61/52/561826152.db2.gz OYMJCIOTJSKMRH-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1)C(=O)[O-] ZINC000026842965 561826151 /nfs/dbraw/zinc/82/61/51/561826151.db2.gz OYMJCIOTJSKMRH-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026843014 561826162 /nfs/dbraw/zinc/82/61/62/561826162.db2.gz QAVVODJANRWEPT-CKOFRJKFSA-N -3 2 600.518 -0.961 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026843014 561826161 /nfs/dbraw/zinc/82/61/61/561826161.db2.gz QAVVODJANRWEPT-CKOFRJKFSA-N -3 2 600.518 -0.961 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026844919 561826389 /nfs/dbraw/zinc/82/63/89/561826389.db2.gz SEHZRXZADBHCRG-XUQLPURUSA-N -4 2 674.597 -0.480 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-])C(=O)[O-] ZINC000026844919 561826388 /nfs/dbraw/zinc/82/63/88/561826388.db2.gz SEHZRXZADBHCRG-XUQLPURUSA-N -4 2 674.597 -0.480 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O[P@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026847199 561826739 /nfs/dbraw/zinc/82/67/39/561826739.db2.gz LYZQAMRPKBQBPO-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O[P@@](=O)([O-])O)cc2)NC1=O)C(=O)[O-] ZINC000026847199 561826737 /nfs/dbraw/zinc/82/67/37/561826737.db2.gz LYZQAMRPKBQBPO-BEACGEKWSA-N -3 2 614.545 -0.571 1 0 KBAFLL CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000027408692 561856066 /nfs/dbraw/zinc/85/60/66/561856066.db2.gz OKXMHQXVFWANJK-XWUOBKMESA-N -2 2 629.604 -0.678 1 0 KBAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C ZINC000027408692 561856064 /nfs/dbraw/zinc/85/60/64/561856064.db2.gz OKXMHQXVFWANJK-XWUOBKMESA-N -2 2 629.604 -0.678 1 0 KBAFLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-] ZINC000028259670 561912008 /nfs/dbraw/zinc/91/20/08/561912008.db2.gz QDABCLMXECRBLW-ZHAMKKIJSA-N -4 2 674.597 -0.480 1 0 KBAFLL CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)[O-] ZINC000028259670 561912007 /nfs/dbraw/zinc/91/20/07/561912007.db2.gz QDABCLMXECRBLW-ZHAMKKIJSA-N -4 2 674.597 -0.480 1 0 KBAFLL CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000028525443 561931331 /nfs/dbraw/zinc/93/13/31/561931331.db2.gz GNYZDNUHIGTHFE-CMOCDZPBSA-N -2 2 641.615 -0.438 1 0 KBAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000028525443 561931330 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