smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@H](C(=O)NC[C@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160083326 389380204 /nfs/dbraw/zinc/38/02/04/389380204.db2.gz IVSQNZPDGFLCSF-UONOGXRCSA-N 1 3 285.432 0.536 20 70 CCIDHO CC[C@](C)(O)C[NH+]1CCC(N(C)CCCO)CC1 ZINC000161125636 281290449 /nfs/dbraw/zinc/29/04/49/281290449.db2.gz AWOGCDRFPXODRL-AWEZNQCLSA-N 1 3 258.406 0.926 20 70 CCIDHO C[C@@H]1CN(C)[C@H](C)C[C@H]1[NH2+]CC(=O)NCC(F)(F)F ZINC000160562627 350702974 /nfs/dbraw/zinc/70/29/74/350702974.db2.gz DLQLIWYFNZJNJZ-OPRDCNLKSA-N 1 3 281.322 0.983 20 70 CCIDHO [NH3+]CCCNC(=O)CCN1CCN(c2ccccc2)CC1 ZINC000160144367 350696092 /nfs/dbraw/zinc/69/60/92/350696092.db2.gz VSQQPCYHQAQNSJ-UHFFFAOYSA-N 1 3 290.411 0.664 20 70 CCIDHO C[C@@H]1CN(C)[C@H](C)C[C@@H]1[NH2+]CC(=O)NCC(F)(F)F ZINC000160562375 350702833 /nfs/dbraw/zinc/70/28/33/350702833.db2.gz DLQLIWYFNZJNJZ-BBBLOLIVSA-N 1 3 281.322 0.983 20 70 CCIDHO CCN1CCN(CCC(=O)N[C@@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000161202842 544704302 /nfs/dbraw/zinc/70/43/02/544704302.db2.gz GJWWSYGVMTYEFW-UONOGXRCSA-N 1 3 282.432 0.400 20 70 CCIDHO CCN1CCN(CCC(=O)N[C@H]2CCC[C@@H]([NH3+])C2)CC1 ZINC000161203177 544703122 /nfs/dbraw/zinc/70/31/22/544703122.db2.gz GJWWSYGVMTYEFW-KGLIPLIRSA-N 1 3 282.432 0.400 20 70 CCIDHO CCN1CCN(CCC(=O)N[C@@H]2CCC[C@@H]([NH3+])C2)CC1 ZINC000161203055 544703204 /nfs/dbraw/zinc/70/32/04/544703204.db2.gz GJWWSYGVMTYEFW-ZIAGYGMSSA-N 1 3 282.432 0.400 20 70 CCIDHO CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)N1CCC[NH2+]CC1 ZINC000160152543 350696367 /nfs/dbraw/zinc/69/63/67/350696367.db2.gz ZDMJGLXMFUQJMG-ZOWXZIJZSA-N 1 3 281.400 0.341 20 70 CCIDHO C[C@@H](CNC(=O)COC1CC[NH2+]CC1)N1CCCC1 ZINC000161045479 290733307 /nfs/dbraw/zinc/73/33/07/290733307.db2.gz QCQIVBLXYQTXSY-LBPRGKRZSA-N 1 3 269.389 0.356 20 70 CCIDHO CC(C)N(C)CC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000160392912 389387984 /nfs/dbraw/zinc/38/79/84/389387984.db2.gz LJGGNWLNOJINBH-CYBMUJFWSA-N 1 3 271.405 0.290 20 70 CCIDHO C[N@@H+]1CCC[C@@H]2CN(C(=O)COC3(C)CNC3)CC[C@H]21 ZINC000161218012 544706038 /nfs/dbraw/zinc/70/60/38/544706038.db2.gz MNEQJUCEODZQMU-CHWSQXEVSA-N 1 3 281.400 0.308 20 70 CCIDHO C[N@H+]1CCC[C@@H]2CN(C(=O)COC3(C)CNC3)CC[C@H]21 ZINC000161218012 544706044 /nfs/dbraw/zinc/70/60/44/544706044.db2.gz MNEQJUCEODZQMU-CHWSQXEVSA-N 1 3 281.400 0.308 20 70 CCIDHO C[N@@H+]1CCC[C@@H]2CN(C(=O)COC3(C)CNC3)CC[C@@H]21 ZINC000161218138 544706190 /nfs/dbraw/zinc/70/61/90/544706190.db2.gz MNEQJUCEODZQMU-OLZOCXBDSA-N 1 3 281.400 0.308 20 70 CCIDHO C[N@H+]1CCC[C@@H]2CN(C(=O)COC3(C)CNC3)CC[C@@H]21 ZINC000161218138 544706193 /nfs/dbraw/zinc/70/61/93/544706193.db2.gz MNEQJUCEODZQMU-OLZOCXBDSA-N 1 3 281.400 0.308 20 70 CCIDHO CC[C@H](C(=O)NC[C@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160078225 389378872 /nfs/dbraw/zinc/37/88/72/389378872.db2.gz JKOWDESHLNWYPY-QWHCGFSZSA-N 1 3 271.405 0.290 20 70 CCIDHO CC[NH2+]CC1CCN(C(=O)[C@@]2(F)CCNC2)CC1 ZINC000161148511 519914467 /nfs/dbraw/zinc/91/44/67/519914467.db2.gz PDGFDHIQXXPOFI-CYBMUJFWSA-N 1 3 257.353 0.536 20 70 CCIDHO CCC[C@H](C(=O)NCC1CC[NH+](CCO)CC1)N(C)C ZINC000160007730 350694166 /nfs/dbraw/zinc/69/41/66/350694166.db2.gz AMUMSLGKGJTHPH-CQSZACIVSA-N 1 3 285.432 0.537 20 70 CCIDHO CC[N@H+](C)CCNC(=O)[C@]1(N)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000160462142 284338504 /nfs/dbraw/zinc/33/85/04/284338504.db2.gz VOYKAPHHOZWZPH-TYNCELHUSA-N 1 3 283.416 0.587 20 70 CCIDHO CC[N@@H+](C)CCNC(=O)[C@]1(N)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000160462142 284338507 /nfs/dbraw/zinc/33/85/07/284338507.db2.gz VOYKAPHHOZWZPH-TYNCELHUSA-N 1 3 283.416 0.587 20 70 CCIDHO CN1CCC[C@H]1CC[NH+]1CCC(N2CCNC2=O)CC1 ZINC000161438891 389406159 /nfs/dbraw/zinc/40/61/59/389406159.db2.gz QORVDNWQXUTDLX-ZDUSSCGKSA-N 1 3 280.416 0.960 20 70 CCIDHO CC(C)N(C)CC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000160392795 389387360 /nfs/dbraw/zinc/38/73/60/389387360.db2.gz LJGGNWLNOJINBH-ZDUSSCGKSA-N 1 3 271.405 0.290 20 70 CCIDHO CC(C)([NH3+])CNC(=O)CC1(N2CCOCC2)CCCC1 ZINC000159944762 350692254 /nfs/dbraw/zinc/69/22/54/350692254.db2.gz KBOCLLYMOJHXTB-UHFFFAOYSA-N 1 3 283.416 0.875 20 70 CCIDHO CCN1CCN(c2ccc(C(=O)NCCC[NH3+])cc2)CC1 ZINC000160088065 389379892 /nfs/dbraw/zinc/37/98/92/389379892.db2.gz DAPHXNAHDWWKAZ-UHFFFAOYSA-N 1 3 290.411 0.907 20 70 CCIDHO CC[NH2+]CC1CCN(C(=O)[C@]2(F)CCNC2)CC1 ZINC000161148384 350713766 /nfs/dbraw/zinc/71/37/66/350713766.db2.gz PDGFDHIQXXPOFI-ZDUSSCGKSA-N 1 3 257.353 0.536 20 70 CCIDHO CC[N@@H+]1CCCN(C(=O)NCCN(C)CCOC)CC1 ZINC000159804956 350689350 /nfs/dbraw/zinc/68/93/50/350689350.db2.gz XEKGWPUOCOEIQD-UHFFFAOYSA-N 1 3 286.420 0.302 20 70 CCIDHO CC[N@H+]1CCCN(C(=O)NCCN(C)CCOC)CC1 ZINC000159804956 350689353 /nfs/dbraw/zinc/68/93/53/350689353.db2.gz XEKGWPUOCOEIQD-UHFFFAOYSA-N 1 3 286.420 0.302 20 70 CCIDHO CC(C)[C@H](C(=O)NC[C@@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160083532 389379982 /nfs/dbraw/zinc/37/99/82/389379982.db2.gz IVSQNZPDGFLCSF-ZIAGYGMSSA-N 1 3 285.432 0.536 20 70 CCIDHO CC(C)[NH+]1CCC(NC(=O)COC2(C)CNC2)CC1 ZINC000161110954 544703274 /nfs/dbraw/zinc/70/32/74/544703274.db2.gz JEOKLJTVDLSGIN-UHFFFAOYSA-N 1 3 269.389 0.354 20 70 CCIDHO CN1CCC[C@@H]1CC[NH+]1CCC(N2CCNC2=O)CC1 ZINC000161438738 523820949 /nfs/dbraw/zinc/82/09/49/523820949.db2.gz QORVDNWQXUTDLX-CYBMUJFWSA-N 1 3 280.416 0.960 20 70 CCIDHO CC[NH2+]CC1CCN(C(=O)CNCCOC)CC1 ZINC000161130733 350712798 /nfs/dbraw/zinc/71/27/98/350712798.db2.gz NVWFQXYMHGGPFU-UHFFFAOYSA-N 1 3 257.378 0.071 20 70 CCIDHO C[NH+]1CCC(CCNC(=O)C2(N)CCOCC2)CC1 ZINC000159574064 350682109 /nfs/dbraw/zinc/68/21/09/350682109.db2.gz ARERKLJSZASFGY-UHFFFAOYSA-N 1 3 269.389 0.342 20 70 CCIDHO CC[C@@H](C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1)N(C)C ZINC000160862936 350708484 /nfs/dbraw/zinc/70/84/84/350708484.db2.gz BLJYFESFOBEWIC-STQMWFEESA-N 1 3 298.431 0.030 20 70 CCIDHO CC[C@@H](C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1)N(C)C ZINC000160862936 350708489 /nfs/dbraw/zinc/70/84/89/350708489.db2.gz BLJYFESFOBEWIC-STQMWFEESA-N 1 3 298.431 0.030 20 70 CCIDHO CC[C@H](C(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1)N(C)C ZINC000160863028 350708325 /nfs/dbraw/zinc/70/83/25/350708325.db2.gz BLJYFESFOBEWIC-QWHCGFSZSA-N 1 3 298.431 0.030 20 70 CCIDHO CC[C@H](C(=O)NCCC[N@H+]1CCC[C@H](C(N)=O)C1)N(C)C ZINC000160863028 350708328 /nfs/dbraw/zinc/70/83/28/350708328.db2.gz BLJYFESFOBEWIC-QWHCGFSZSA-N 1 3 298.431 0.030 20 70 CCIDHO CCc1nnc(CN(C)CCN(C)C2CC[NH+](C)CC2)[nH]1 ZINC000159602230 350682646 /nfs/dbraw/zinc/68/26/46/350682646.db2.gz OWQDABCNOQATHH-UHFFFAOYSA-N 1 3 294.447 0.825 20 70 CCIDHO CCC[C@@H](C(=O)NCC1CC[NH+](CCO)CC1)N(C)C ZINC000160007605 290727849 /nfs/dbraw/zinc/72/78/49/290727849.db2.gz AMUMSLGKGJTHPH-AWEZNQCLSA-N 1 3 285.432 0.537 20 70 CCIDHO CC(C)[N@H+](C)CCNC(=O)[C@]1(N)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000160462711 279359445 /nfs/dbraw/zinc/35/94/45/279359445.db2.gz OKDRTIIQEAOBDO-DVOMOZLQSA-N 1 3 297.443 0.975 20 70 CCIDHO CC(C)[N@@H+](C)CCNC(=O)[C@]1(N)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000160462711 279359449 /nfs/dbraw/zinc/35/94/49/279359449.db2.gz OKDRTIIQEAOBDO-DVOMOZLQSA-N 1 3 297.443 0.975 20 70 CCIDHO CC[C@H](C(=O)NC[C@@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160078518 389379157 /nfs/dbraw/zinc/37/91/57/389379157.db2.gz JKOWDESHLNWYPY-CHWSQXEVSA-N 1 3 271.405 0.290 20 70 CCIDHO CC[NH+](CC)CCNC(=O)[C@]1(N)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000159977962 350692909 /nfs/dbraw/zinc/69/29/09/350692909.db2.gz ZGRSNUKMFLFVPS-DVOMOZLQSA-N 1 3 297.443 0.977 20 70 CCIDHO CN(CC1CC[NH+](C)CC1)C(=O)COC1(C)CNC1 ZINC000161173176 544704108 /nfs/dbraw/zinc/70/41/08/544704108.db2.gz KFPYXHIHJCAOJM-UHFFFAOYSA-N 1 3 269.389 0.165 20 70 CCIDHO C[C@H](CC[NH+](C)C)NC(=O)[C@]1(N)[C@@H]2CCCO[C@@H]2C1(C)C ZINC000160395184 298415839 /nfs/dbraw/zinc/41/58/39/298415839.db2.gz UJOVYQADYKPWDD-NFFDBFGFSA-N 1 3 297.443 0.975 20 70 CCIDHO CN(C(=O)C[C@@H]1CSCCN1)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000161504461 523843031 /nfs/dbraw/zinc/84/30/31/523843031.db2.gz UFXFDWPHIPTGMN-DAAZQVBGSA-N 1 3 283.441 0.823 20 70 CCIDHO CCC([NH3+])(CC)CNC(=O)[C@@H]1CC(=O)N(CCN(C)C)C1 ZINC000160485963 389391054 /nfs/dbraw/zinc/39/10/54/389391054.db2.gz BYQUZWYRCZBODE-GFCCVEGCSA-N 1 3 298.431 0.030 20 70 CCIDHO CCN1CCN(CCC(=O)N[C@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000161202948 544703552 /nfs/dbraw/zinc/70/35/52/544703552.db2.gz GJWWSYGVMTYEFW-KBPBESRZSA-N 1 3 282.432 0.400 20 70 CCIDHO CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)N1CCC[NH2+]CC1 ZINC000160152807 350695887 /nfs/dbraw/zinc/69/58/87/350695887.db2.gz ZDMJGLXMFUQJMG-JMSVASOKSA-N 1 3 281.400 0.341 20 70 CCIDHO C[C@H](CNC(=O)COC1CC[NH2+]CC1)N1CCCC1 ZINC000161045631 350710722 /nfs/dbraw/zinc/71/07/22/350710722.db2.gz QCQIVBLXYQTXSY-GFCCVEGCSA-N 1 3 269.389 0.356 20 70 CCIDHO C[N@@H+]1CCC[C@H]2CN(C(=O)COC3(C)CNC3)CC[C@@H]21 ZINC000161218349 544705533 /nfs/dbraw/zinc/70/55/33/544705533.db2.gz MNEQJUCEODZQMU-STQMWFEESA-N 1 3 281.400 0.308 20 70 CCIDHO C[N@H+]1CCC[C@H]2CN(C(=O)COC3(C)CNC3)CC[C@@H]21 ZINC000161218349 544705537 /nfs/dbraw/zinc/70/55/37/544705537.db2.gz MNEQJUCEODZQMU-STQMWFEESA-N 1 3 281.400 0.308 20 70 CCIDHO CC[C@@H](C(=O)NC[C@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160078113 389378757 /nfs/dbraw/zinc/37/87/57/389378757.db2.gz JKOWDESHLNWYPY-STQMWFEESA-N 1 3 271.405 0.290 20 70 CCIDHO C[C@@H]1CN(C)[C@@H](C)C[C@@H]1[NH2+]CC(=O)NCC(F)(F)F ZINC000160562493 350703299 /nfs/dbraw/zinc/70/32/99/350703299.db2.gz DLQLIWYFNZJNJZ-UTLUCORTSA-N 1 3 281.322 0.983 20 70 CCIDHO CC[NH+](CC)CCNC(=O)[C@]1(N)[C@H]2CCCO[C@@H]2C1(C)C ZINC000159978245 350692881 /nfs/dbraw/zinc/69/28/81/350692881.db2.gz ZGRSNUKMFLFVPS-HEHGZKQESA-N 1 3 297.443 0.977 20 70 CCIDHO CCC(CC)(C[NH3+])C(=O)NC1CCN(CCOC)CC1 ZINC000161274125 350717652 /nfs/dbraw/zinc/71/76/52/350717652.db2.gz KWFCYRDJTCOOJO-UHFFFAOYSA-N 1 3 285.432 0.979 20 70 CCIDHO CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)NC1CCC([NH3+])CC1 ZINC000160448509 544700354 /nfs/dbraw/zinc/70/03/54/544700354.db2.gz GDCIEWCSTQFTPQ-IMYZIWINSA-N 1 3 295.427 0.905 20 70 CCIDHO C[C@@H]1CN(C)[C@@H](C)C[C@H]1[NH2+]CC(=O)NCC(F)(F)F ZINC000160562750 350702998 /nfs/dbraw/zinc/70/29/98/350702998.db2.gz DLQLIWYFNZJNJZ-KXUCPTDWSA-N 1 3 281.322 0.983 20 70 CCIDHO CCN1CCCN(C(=O)NC2CC[NH+](C)CC2)CC1 ZINC000159528629 350680610 /nfs/dbraw/zinc/68/06/10/350680610.db2.gz NGQPQSQYMDDGAR-UHFFFAOYSA-N 1 3 268.405 0.818 20 70 CCIDHO CC[C@@H](C(=O)NC[C@@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160078356 389379362 /nfs/dbraw/zinc/37/93/62/389379362.db2.gz JKOWDESHLNWYPY-OLZOCXBDSA-N 1 3 271.405 0.290 20 70 CCIDHO CCN1CCN(CCC(=O)NCC([NH3+])(CC)CC)CC1 ZINC000160495673 389391516 /nfs/dbraw/zinc/39/15/16/389391516.db2.gz JEKXGAJKKJTZII-UHFFFAOYSA-N 1 3 284.448 0.648 20 70 CCIDHO C[N@@H+]1CCC[C@H]2CN(C(=O)COC3(C)CNC3)CC[C@H]21 ZINC000161218243 544705011 /nfs/dbraw/zinc/70/50/11/544705011.db2.gz MNEQJUCEODZQMU-QWHCGFSZSA-N 1 3 281.400 0.308 20 70 CCIDHO C[N@H+]1CCC[C@H]2CN(C(=O)COC3(C)CNC3)CC[C@H]21 ZINC000161218243 544705014 /nfs/dbraw/zinc/70/50/14/544705014.db2.gz MNEQJUCEODZQMU-QWHCGFSZSA-N 1 3 281.400 0.308 20 70 CCIDHO CC(C)[C@@H](C(=O)NC[C@@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160083430 389380418 /nfs/dbraw/zinc/38/04/18/389380418.db2.gz IVSQNZPDGFLCSF-KGLIPLIRSA-N 1 3 285.432 0.536 20 70 CCIDHO CC(C)[C@@H](C(=O)NC[C@H](O)C[NH+]1CCCCC1)N(C)C ZINC000160083207 277724043 /nfs/dbraw/zinc/72/40/43/277724043.db2.gz IVSQNZPDGFLCSF-KBPBESRZSA-N 1 3 285.432 0.536 20 70 CCIDHO CCC([NH3+])(CC)CNC(=O)[C@H]1CC(=O)N(CCN(C)C)C1 ZINC000160486092 389391156 /nfs/dbraw/zinc/39/11/56/389391156.db2.gz BYQUZWYRCZBODE-LBPRGKRZSA-N 1 3 298.431 0.030 20 70 CCIDHO CC[C@@](C)(O)C[NH+]1CCC(N(C)CCCO)CC1 ZINC000161125752 389404599 /nfs/dbraw/zinc/40/45/99/389404599.db2.gz AWOGCDRFPXODRL-CQSZACIVSA-N 1 3 258.406 0.926 20 70 CCIDHO CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)NC1CCC([NH3+])CC1 ZINC000160448264 544699533 /nfs/dbraw/zinc/69/95/33/544699533.db2.gz GDCIEWCSTQFTPQ-WSJRWKCISA-N 1 3 295.427 0.905 20 70 CCIDHO