smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@H]([NH2+][C@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403815 1032167334 /nfs/dbraw/zinc/16/73/34/1032167334.db2.gz SRKXMXUZQICZOC-KUHUBIRLSA-N 1 1 337.423 3.575 10 10 EHCEMO Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(F)cc3[O-])CC2)[nH+]1 ZINC000185477676 1032402213 /nfs/dbraw/zinc/40/22/13/1032402213.db2.gz YAKRLFHLPQEYCP-AWEZNQCLSA-N 1 1 329.419 3.554 10 10 EHCEMO COc1ccc(O)c(C[N@H+]2C[C@@H](C)O[C@H](c3ccc(F)cc3)C2)c1 ZINC000245638733 1028955389 /nfs/dbraw/zinc/95/53/89/1028955389.db2.gz CUKYRBXTGXYMOB-YJYMSZOUSA-N 1 1 331.387 3.502 10 10 EHCEMO COc1ccc(O)c([C@@H](C)[NH2+]Cc2ncc(-c3ccccc3)cn2)c1 ZINC000186060985 1035573572 /nfs/dbraw/zinc/57/35/72/1035573572.db2.gz ZYAMCULMTVJJQE-CQSZACIVSA-N 1 1 335.407 3.709 10 10 EHCEMO CCCOc1ccc(C[N@H+]2CCC[C@@H]2c2c(C)nn(C)c2C)c(O)c1 ZINC000122795415 1026732098 /nfs/dbraw/zinc/73/20/98/1026732098.db2.gz VQZKNVDAGBIKAH-GOSISDBHSA-N 1 1 343.471 3.868 10 10 EHCEMO CCCOc1ccc(C[N@H+]2CC[C@@]3(C2)OCc2ccccc23)c(O)c1 ZINC000186433813 1035632281 /nfs/dbraw/zinc/63/22/81/1035632281.db2.gz WRAOBLYFYHNQGE-NRFANRHFSA-N 1 1 339.435 3.812 10 10 EHCEMO COc1ccc([C@@H]([NH2+][C@@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403827 1032169024 /nfs/dbraw/zinc/16/90/24/1032169024.db2.gz SRKXMXUZQICZOC-IFXJQAMLSA-N 1 1 337.423 3.575 10 10 EHCEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@H]2C[C@@H](O)c2cccs2)c1 ZINC000252802847 1029249796 /nfs/dbraw/zinc/24/97/96/1029249796.db2.gz VRGPISQPEZGYLJ-MAUKXSAKSA-N 1 1 347.480 3.941 10 10 EHCEMO COc1cccc(C[N@H+]2C[C@@H](C)O[C@H](c3ccc(F)cc3)C2)c1O ZINC000245805779 1029321861 /nfs/dbraw/zinc/32/18/61/1029321861.db2.gz YNEHJUUEYKKHDR-ACJLOTCBSA-N 1 1 331.387 3.502 10 10 EHCEMO COc1ccc(O)c(C[N@@H+]2C[C@@H](c3ccc(F)cc3)O[C@@H](C)C2)c1 ZINC000245638722 1028956526 /nfs/dbraw/zinc/95/65/26/1028956526.db2.gz CUKYRBXTGXYMOB-DJJJIMSYSA-N 1 1 331.387 3.502 10 10 EHCEMO CCCOc1ccc(C[N@H+]2CC[C@]3(C2)OCc2ccccc23)c(O)c1 ZINC000186433795 1035632598 /nfs/dbraw/zinc/63/25/98/1035632598.db2.gz WRAOBLYFYHNQGE-OAQYLSRUSA-N 1 1 339.435 3.812 10 10 EHCEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@@H]2C[C@@H](O)c2cccs2)c1 ZINC000252802846 1029249767 /nfs/dbraw/zinc/24/97/67/1029249767.db2.gz VRGPISQPEZGYLJ-CRAIPNDOSA-N 1 1 347.480 3.941 10 10 EHCEMO COc1cccc(-c2ccc(O)c(C[N@H+](C)[C@H](C)c3ccon3)c2)n1 ZINC000014971309 563769125 /nfs/dbraw/zinc/76/91/25/563769125.db2.gz MSEHSPKEUAFBDI-CYBMUJFWSA-N 1 1 339.395 3.644 10 10 EHCEMO COc1cccc(-c2ccc(O)c(C[N@@H+](C)[C@H](C)c3ccon3)c2)n1 ZINC000014971309 563769129 /nfs/dbraw/zinc/76/91/29/563769129.db2.gz MSEHSPKEUAFBDI-CYBMUJFWSA-N 1 1 339.395 3.644 10 10 EHCEMO COc1ccc([C@@H]([NH2+][C@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403843 1032167983 /nfs/dbraw/zinc/16/79/83/1032167983.db2.gz SRKXMXUZQICZOC-AUUYWEPGSA-N 1 1 337.423 3.575 10 10 EHCEMO COc1cc(Cl)cc(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1O ZINC000184686422 1032316162 /nfs/dbraw/zinc/31/61/62/1032316162.db2.gz SEJWKAOJPHAQCZ-LLVKDONJSA-N 1 1 338.860 3.890 10 10 EHCEMO Cc1cccc(N2CCC([NH2+]Cc3c([O-])ccc(Cl)c3F)CC2)[nH+]1 ZINC000191103442 1036338002 /nfs/dbraw/zinc/33/80/02/1036338002.db2.gz FOYLYMMKBSAMHA-UHFFFAOYSA-N 1 1 349.837 3.647 10 10 EHCEMO C[C@H]([NH2+]C[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133573 1028583237 /nfs/dbraw/zinc/58/32/37/1028583237.db2.gz PAMSTEBSMHQSQC-HOCLYGCPSA-N 1 1 346.421 3.843 10 10 EHCEMO C[C@@H]([NH2+]C[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133583 1028584962 /nfs/dbraw/zinc/58/49/62/1028584962.db2.gz PAMSTEBSMHQSQC-ZBFHGGJFSA-N 1 1 346.421 3.843 10 10 EHCEMO Cc1nc([C@@H]2CCC[N@@H+]2Cc2ccc(N3CCOCC3)cc2)cs1 ZINC000189921023 1036162807 /nfs/dbraw/zinc/16/28/07/1036162807.db2.gz SFJRPHHIPRJZEW-IBGZPJMESA-N 1 1 343.496 3.625 10 10 EHCEMO Cc1nc([C@@H]2CCC[N@H+]2Cc2ccc(N3CCOCC3)cc2)cs1 ZINC000189921023 1036162813 /nfs/dbraw/zinc/16/28/13/1036162813.db2.gz SFJRPHHIPRJZEW-IBGZPJMESA-N 1 1 343.496 3.625 10 10 EHCEMO Cn1ccnc1C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000184733103 1032306016 /nfs/dbraw/zinc/30/60/16/1032306016.db2.gz GLYZJWMHBAVGHX-INIZCTEOSA-N 1 1 335.451 3.734 10 10 EHCEMO Cc1cc(Cl)cc(C[N@@H+]2CCC[C@H](Cc3nccn3C)C2)c1O ZINC000182093169 1032027834 /nfs/dbraw/zinc/02/78/34/1032027834.db2.gz COGWZZQNTMCTAV-CQSZACIVSA-N 1 1 333.863 3.542 10 10 EHCEMO CC[C@H]([NH2+]CCC[NH+](CC)CC)c1cc(Br)ccc1[O-] ZINC000019943061 212088832 /nfs/dbraw/zinc/08/88/32/212088832.db2.gz PRMOSOVACICBEQ-HNNXBMFYSA-N 1 1 343.309 3.927 10 10 EHCEMO Oc1ccc2ccccc2c1C[N@H+]1CCCN(c2nccs2)CC1 ZINC000195089080 1028578274 /nfs/dbraw/zinc/57/82/74/1028578274.db2.gz ZQQCLJZMFZMLGI-UHFFFAOYSA-N 1 1 339.464 3.714 10 10 EHCEMO C[C@@H]([NH2+]C[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133609 1028584629 /nfs/dbraw/zinc/58/46/29/1028584629.db2.gz PAMSTEBSMHQSQC-GDBMZVCRSA-N 1 1 346.421 3.843 10 10 EHCEMO Oc1cccc([C@@H]2C[N@@H+](Cc3c(O)ccc4ccccc43)CCO2)c1 ZINC000093457665 1030614658 /nfs/dbraw/zinc/61/46/58/1030614658.db2.gz HGOBDVUBVWXWGG-NRFANRHFSA-N 1 1 335.403 3.825 10 10 EHCEMO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@H](C)c1ccc(N(C)C)cc1 ZINC000167942099 1026612052 /nfs/dbraw/zinc/61/20/52/1026612052.db2.gz DOGMPLAXRRCZLC-RHSMWYFYSA-N 1 1 327.476 3.653 10 10 EHCEMO CCCOc1ccc(C[N@H+]2CCC[C@H]2c2c(C)nn(C)c2C)c(O)c1 ZINC000122795684 1026731538 /nfs/dbraw/zinc/73/15/38/1026731538.db2.gz VQZKNVDAGBIKAH-SFHVURJKSA-N 1 1 343.471 3.868 10 10 EHCEMO Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(F)c(F)c3[O-])CC2)[nH+]1 ZINC000187724654 1035880895 /nfs/dbraw/zinc/88/08/95/1035880895.db2.gz KGKZWWYPDFMNPT-CYBMUJFWSA-N 1 1 347.409 3.693 10 10 EHCEMO Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(F)c(F)c3[O-])CC2)[nH+]c1 ZINC000187733755 1035880314 /nfs/dbraw/zinc/88/03/14/1035880314.db2.gz IWOCHIICERUGEB-ZDUSSCGKSA-N 1 1 347.409 3.693 10 10 EHCEMO COc1ccc(O)c([C@H](C)[NH2+]Cc2ncc(-c3ccccc3)cn2)c1 ZINC000186060962 1035574913 /nfs/dbraw/zinc/57/49/13/1035574913.db2.gz ZYAMCULMTVJJQE-AWEZNQCLSA-N 1 1 335.407 3.709 10 10 EHCEMO Oc1cccc([C@H]2C[N@@H+](Cc3c(O)ccc4ccccc43)CCO2)c1 ZINC000093457666 1030614779 /nfs/dbraw/zinc/61/47/79/1030614779.db2.gz HGOBDVUBVWXWGG-OAQYLSRUSA-N 1 1 335.403 3.825 10 10 EHCEMO CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1O ZINC000175616210 1031354611 /nfs/dbraw/zinc/35/46/11/1031354611.db2.gz WNPGXBVVGHWKDA-GFCCVEGCSA-N 1 1 334.416 3.570 10 10 EHCEMO C[N@@H+]1[C@@H]2CC[C@H]1CC(C[NH2+]Cc1cc(Cl)cc(Cl)c1[O-])C2 ZINC000038018961 213191830 /nfs/dbraw/zinc/19/18/30/213191830.db2.gz VIBWPVOGAWYIOA-FTNCPSPGSA-N 1 1 329.271 3.661 10 10 EHCEMO CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2O)Cc2cc(OC)ccc2O1 ZINC000011871606 211261079 /nfs/dbraw/zinc/26/10/79/211261079.db2.gz GFPDMHXAOFCPMU-INIZCTEOSA-N 1 1 343.423 3.583 10 10 EHCEMO COc1cc(Cl)cc(CN2CC[C@H]3CC[C@@H](C2)[N@H+]3C(C)C)c1O ZINC000248868390 1028957967 /nfs/dbraw/zinc/95/79/67/1028957967.db2.gz IWGSXPVAZBJHRQ-CVEARBPZSA-N 1 1 338.879 3.501 10 10 EHCEMO C[C@H]([NH2+]C[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccc(F)c(F)c1[O-] ZINC000195133594 1028584216 /nfs/dbraw/zinc/58/42/16/1028584216.db2.gz PAMSTEBSMHQSQC-GOEBONIOSA-N 1 1 346.421 3.843 10 10 EHCEMO [O-]c1c(Cl)cccc1C[NH2+]Cc1ncc(-c2ccccc2)cn1 ZINC000184442903 1032272202 /nfs/dbraw/zinc/27/22/02/1032272202.db2.gz CKERBMOVCJPCGJ-UHFFFAOYSA-N 1 1 325.799 3.792 10 10 EHCEMO CCOc1cccc(C[N@H+]2C[C@@H](C)O[C@@H](c3ccsc3)C2)c1O ZINC000245799499 1029313728 /nfs/dbraw/zinc/31/37/28/1029313728.db2.gz XOMOSLRVTQXHCE-CXAGYDPISA-N 1 1 333.453 3.814 10 10 EHCEMO Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(F)c(F)c3[O-])CC2)[nH+]c1 ZINC000187733776 1035880732 /nfs/dbraw/zinc/88/07/32/1035880732.db2.gz IWOCHIICERUGEB-CYBMUJFWSA-N 1 1 347.409 3.693 10 10 EHCEMO COc1cc(O)c(C[N@@H+]2CCC[C@H]2c2csc(C)n2)cc1OC ZINC000186869814 1140225847 /nfs/dbraw/zinc/22/58/47/1140225847.db2.gz VWMMOIOBQNEEAR-AWEZNQCLSA-N 1 1 334.441 3.511 10 10 EHCEMO COc1cc(O)c(C[N@H+]2CCC[C@H]2c2csc(C)n2)cc1OC ZINC000186869814 1140225850 /nfs/dbraw/zinc/22/58/50/1140225850.db2.gz VWMMOIOBQNEEAR-AWEZNQCLSA-N 1 1 334.441 3.511 10 10 EHCEMO CCCOc1ccc(C[NH2+]Cc2ncc(-c3ccccc3)cn2)c(O)c1 ZINC000185873349 1035552564 /nfs/dbraw/zinc/55/25/64/1035552564.db2.gz XQRVVPCCOGOLTB-UHFFFAOYSA-N 1 1 349.434 3.928 10 10 EHCEMO CC(C)c1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(N(C)C)cc1 ZINC000167941882 1026613038 /nfs/dbraw/zinc/61/30/38/1026613038.db2.gz DOGMPLAXRRCZLC-WMLDXEAASA-N 1 1 327.476 3.653 10 10 EHCEMO COc1cccc(C[N@@H+]2C[C@@H](c3ccc(F)cc3)O[C@@H](C)C2)c1O ZINC000245805783 1029321290 /nfs/dbraw/zinc/32/12/90/1029321290.db2.gz YNEHJUUEYKKHDR-UGSOOPFHSA-N 1 1 331.387 3.502 10 10 EHCEMO Cn1ccnc1C[C@H]1CCC[N@@H+](Cc2c(O)ccc3ccccc32)C1 ZINC000184733119 1032306717 /nfs/dbraw/zinc/30/67/17/1032306717.db2.gz GLYZJWMHBAVGHX-MRXNPFEDSA-N 1 1 335.451 3.734 10 10 EHCEMO Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(F)cc3O)CC2)nc1 ZINC000185539451 1032440875 /nfs/dbraw/zinc/44/08/75/1032440875.db2.gz WIRALEBPWBGDQN-AWEZNQCLSA-N 1 1 329.419 3.554 10 10 EHCEMO COc1cc(Cl)cc(C[N@H+]2CCC[C@H](c3nccs3)C2)c1O ZINC000184686401 1032316542 /nfs/dbraw/zinc/31/65/42/1032316542.db2.gz SEJWKAOJPHAQCZ-NSHDSACASA-N 1 1 338.860 3.890 10 10 EHCEMO Cc1cc(Cl)cc(C[N@@H+]2CCC[C@@H](Cc3nccn3C)C2)c1O ZINC000182093194 1032029171 /nfs/dbraw/zinc/02/91/71/1032029171.db2.gz COGWZZQNTMCTAV-AWEZNQCLSA-N 1 1 333.863 3.542 10 10 EHCEMO COc1cc(O)c(C[N@@H+]2CC=C(c3cccs3)CC2)cc1OC ZINC000160215755 1030599108 /nfs/dbraw/zinc/59/91/08/1030599108.db2.gz KUUYDBHSDAKUMV-UHFFFAOYSA-N 1 1 331.437 3.760 10 10 EHCEMO CCOc1cccc(C[N@H+]2C[C@H](C)O[C@@H](c3ccsc3)C2)c1O ZINC000245799502 1029315459 /nfs/dbraw/zinc/31/54/59/1029315459.db2.gz XOMOSLRVTQXHCE-SUMWQHHRSA-N 1 1 333.453 3.814 10 10 EHCEMO Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(F)cc3O)CC2)nc1 ZINC000185539471 1032440363 /nfs/dbraw/zinc/44/03/63/1032440363.db2.gz WIRALEBPWBGDQN-CQSZACIVSA-N 1 1 329.419 3.554 10 10 EHCEMO Oc1ccc(Cl)cc1C[NH2+]Cc1ncc(-c2ccccc2)cn1 ZINC000185865356 1035552859 /nfs/dbraw/zinc/55/28/59/1035552859.db2.gz GDYXOEJLZJHMTB-UHFFFAOYSA-N 1 1 325.799 3.792 10 10 EHCEMO COc1ccc([C@H]([NH2+][C@@H](C)c2ccccc2O)c2nccn2C)cc1 ZINC000183403797 1032168833 /nfs/dbraw/zinc/16/88/33/1032168833.db2.gz SRKXMXUZQICZOC-LIRRHRJNSA-N 1 1 337.423 3.575 10 10 EHCEMO Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(F)cc3[O-])CC2)[nH+]1 ZINC000185477701 1032401617 /nfs/dbraw/zinc/40/16/17/1032401617.db2.gz YAKRLFHLPQEYCP-CQSZACIVSA-N 1 1 329.419 3.554 10 10 EHCEMO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(N(C)C)cc1 ZINC000167942001 1026612704 /nfs/dbraw/zinc/61/27/04/1026612704.db2.gz DOGMPLAXRRCZLC-PBHICJAKSA-N 1 1 327.476 3.653 10 10 EHCEMO CC[C@@H]1C[N@@H+](Cc2ccc(OC)cc2O)Cc2cc(OC)ccc2O1 ZINC000011871605 211260865 /nfs/dbraw/zinc/26/08/65/211260865.db2.gz GFPDMHXAOFCPMU-MRXNPFEDSA-N 1 1 343.423 3.583 10 10 EHCEMO COc1cccc(-c2ccc(O)c(C[N@H+](C)[C@@H](C)c3ccon3)c2)n1 ZINC000014971305 563769053 /nfs/dbraw/zinc/76/90/53/563769053.db2.gz MSEHSPKEUAFBDI-ZDUSSCGKSA-N 1 1 339.395 3.644 10 10 EHCEMO COc1cccc(-c2ccc(O)c(C[N@@H+](C)[C@@H](C)c3ccon3)c2)n1 ZINC000014971305 563769057 /nfs/dbraw/zinc/76/90/57/563769057.db2.gz MSEHSPKEUAFBDI-ZDUSSCGKSA-N 1 1 339.395 3.644 10 10 EHCEMO CC(C)c1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(N(C)C)cc1 ZINC000167941782 1026612528 /nfs/dbraw/zinc/61/25/28/1026612528.db2.gz DOGMPLAXRRCZLC-YOEHRIQHSA-N 1 1 327.476 3.653 10 10 EHCEMO CCOc1ccc(O)c(C[NH2+]Cc2ncc(-c3ccccc3)cn2)c1 ZINC000185868389 1035551677 /nfs/dbraw/zinc/55/16/77/1035551677.db2.gz RSCGVEQLUAUNPG-UHFFFAOYSA-N 1 1 335.407 3.538 10 10 EHCEMO CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](c3nccs3)C2)c1O ZINC000175616191 1031355450 /nfs/dbraw/zinc/35/54/50/1031355450.db2.gz WNPGXBVVGHWKDA-LBPRGKRZSA-N 1 1 334.416 3.570 10 10 EHCEMO CCOc1cccc(C[NH2+]Cc2ncc(-c3ccccc3)cn2)c1O ZINC000185877613 1035555862 /nfs/dbraw/zinc/55/58/62/1035555862.db2.gz NRCALSPUQKCLNR-UHFFFAOYSA-N 1 1 335.407 3.538 10 10 EHCEMO CC[C@@H]([NH2+]CCC[NH+](CC)CC)c1cc(Br)ccc1[O-] ZINC000019943059 212088821 /nfs/dbraw/zinc/08/88/21/212088821.db2.gz PRMOSOVACICBEQ-OAHLLOKOSA-N 1 1 343.309 3.927 10 10 EHCEMO Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(F)c(F)c3[O-])CC2)[nH+]1 ZINC000187724631 1035879907 /nfs/dbraw/zinc/87/99/07/1035879907.db2.gz KGKZWWYPDFMNPT-ZDUSSCGKSA-N 1 1 347.409 3.693 10 10 EHCEMO