smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc([C@H]2CCC[N@@H+](Cc3cc(F)ccc3O)C2)n1 ZINC000180029390 337173175 /nfs/dbraw/zinc/17/31/75/337173175.db2.gz OJXLYANPJHHKOJ-LBPRGKRZSA-N 1 1 306.406 3.676 10 10 DHCEMO CCC[C@]1(c2cccc(O)c2)CC[N@@H+](CCc2ccc(N)cc2)C1 ZINC000005139206 181208445 /nfs/dbraw/zinc/20/84/45/181208445.db2.gz HPOUDGQCZNPFSH-NRFANRHFSA-N 1 1 324.468 3.961 10 10 DHCEMO Cc1nn(C)c(C)c1[C@H]1CCC[N@H+]1Cc1cc(C)c(C)cc1O ZINC000122759023 337023300 /nfs/dbraw/zinc/02/33/00/337023300.db2.gz JXQKZUNFOAXNAB-QGZVFWFLSA-N 1 1 313.445 3.696 10 10 DHCEMO COc1ccc([C@@H](C)[NH2+][C@H](C)c2ccc(F)cc2O)cc1OC ZINC000170789648 332636621 /nfs/dbraw/zinc/63/66/21/332636621.db2.gz DDOHIQOEVIRXAE-VXGBXAGGSA-N 1 1 319.376 3.960 10 10 DHCEMO Oc1ccc2ccccc2c1C[N@H+]1CCO[C@H](c2ccco2)C1 ZINC000093841335 1032559949 /nfs/dbraw/zinc/55/99/49/1032559949.db2.gz IQSIUHIPYMWDPH-IBGZPJMESA-N 1 1 309.365 3.712 10 10 DHCEMO Oc1c(F)cccc1C[NH2+][C@H]1CCSc2ccc(F)cc21 ZINC000164961768 339052705 /nfs/dbraw/zinc/05/27/05/339052705.db2.gz LCLZMJXDPNABJU-AWEZNQCLSA-N 1 1 307.365 3.997 10 10 DHCEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1 ZINC000092788904 1032513003 /nfs/dbraw/zinc/51/30/03/1032513003.db2.gz LZPLOPYIMCYJTC-CYBMUJFWSA-N 1 1 318.442 3.627 10 10 DHCEMO Oc1c(F)cccc1C[NH2+][C@@H]1CCSc2ccc(F)cc21 ZINC000164961657 339052759 /nfs/dbraw/zinc/05/27/59/339052759.db2.gz LCLZMJXDPNABJU-CQSZACIVSA-N 1 1 307.365 3.997 10 10 DHCEMO CCOc1ccc(O)c(C[N@@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000127719741 521144488 /nfs/dbraw/zinc/14/44/88/521144488.db2.gz LBZHNJNUWXAFRO-HNNXBMFYSA-N 1 1 318.442 3.975 10 10 DHCEMO CCOc1ccc(O)c(C[N@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000127719741 521144496 /nfs/dbraw/zinc/14/44/96/521144496.db2.gz LBZHNJNUWXAFRO-HNNXBMFYSA-N 1 1 318.442 3.975 10 10 DHCEMO Oc1ccc(Cl)c(F)c1C[NH2+][C@H]1CCOc2ccccc21 ZINC000190689887 337289540 /nfs/dbraw/zinc/28/95/40/337289540.db2.gz ANAWTPYZFBVTCA-ZDUSSCGKSA-N 1 1 307.752 3.798 10 10 DHCEMO COc1ccc(O)c(C[N@@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000179964462 524738534 /nfs/dbraw/zinc/73/85/34/524738534.db2.gz MDNBUPRAFVRVSG-CQSZACIVSA-N 1 1 304.415 3.585 10 10 DHCEMO COc1ccc(O)c(C[N@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000179964462 524738543 /nfs/dbraw/zinc/73/85/43/524738543.db2.gz MDNBUPRAFVRVSG-CQSZACIVSA-N 1 1 304.415 3.585 10 10 DHCEMO Cc1csc([C@H]2CCC[N@@H+](Cc3cccc(C)c3O)C2)n1 ZINC000179962846 337172860 /nfs/dbraw/zinc/17/28/60/337172860.db2.gz QKSLFWLVAGYSSF-HNNXBMFYSA-N 1 1 302.443 3.845 10 10 DHCEMO COCc1cc(C[N@H+](C)C2CCCCC2)c(O)c2ncccc12 ZINC000019848231 182156450 /nfs/dbraw/zinc/15/64/50/182156450.db2.gz IBWXDFGYACXPDP-UHFFFAOYSA-N 1 1 314.429 3.851 10 10 DHCEMO COCc1cc(C[N@@H+](C)C2CCCCC2)c(O)c2ncccc12 ZINC000019848231 182156451 /nfs/dbraw/zinc/15/64/51/182156451.db2.gz IBWXDFGYACXPDP-UHFFFAOYSA-N 1 1 314.429 3.851 10 10 DHCEMO CCN(CC)c1ccc([C@H](CN)[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000022854172 182337404 /nfs/dbraw/zinc/33/74/04/182337404.db2.gz JHOILSZQQXYGKZ-FCEWJHQRSA-N 1 1 303.494 3.511 10 10 DHCEMO CCN(CC)c1ccc([C@H](C[NH3+])N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000022854172 182337407 /nfs/dbraw/zinc/33/74/07/182337407.db2.gz JHOILSZQQXYGKZ-FCEWJHQRSA-N 1 1 303.494 3.511 10 10 DHCEMO CCOc1cccc(C[N@@H+]2CCCC[C@@H]2c2nccs2)c1O ZINC000127667063 521336683 /nfs/dbraw/zinc/33/66/83/521336683.db2.gz AVNPVSCVWFLFLK-CQSZACIVSA-N 1 1 318.442 3.975 10 10 DHCEMO CCOc1cccc(C[N@H+]2CCCC[C@@H]2c2nccs2)c1O ZINC000127667063 521336690 /nfs/dbraw/zinc/33/66/90/521336690.db2.gz AVNPVSCVWFLFLK-CQSZACIVSA-N 1 1 318.442 3.975 10 10 DHCEMO CN(C)c1ccc(C[N@@H+]2CCCC[C@H]2c2nccs2)cc1 ZINC000127617151 522176958 /nfs/dbraw/zinc/17/69/58/522176958.db2.gz CHBRCJHCVHXUSG-INIZCTEOSA-N 1 1 301.459 3.936 10 10 DHCEMO CN(C)c1ccc(C[N@H+]2CCCC[C@H]2c2nccs2)cc1 ZINC000127617151 522176967 /nfs/dbraw/zinc/17/69/67/522176967.db2.gz CHBRCJHCVHXUSG-INIZCTEOSA-N 1 1 301.459 3.936 10 10 DHCEMO CCOc1cccc(C[N@H+]2CCC[C@H](c3nccs3)C2)c1O ZINC000092788674 1032509640 /nfs/dbraw/zinc/50/96/40/1032509640.db2.gz UVRGKPLLNYIYAG-AWEZNQCLSA-N 1 1 318.442 3.627 10 10 DHCEMO COc1ccc(O)c(C[N@@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000179964476 524738566 /nfs/dbraw/zinc/73/85/66/524738566.db2.gz MDNBUPRAFVRVSG-AWEZNQCLSA-N 1 1 304.415 3.585 10 10 DHCEMO COc1ccc(O)c(C[N@H+]2CCCC[C@H]2c2nccs2)c1 ZINC000179964476 524738574 /nfs/dbraw/zinc/73/85/74/524738574.db2.gz MDNBUPRAFVRVSG-AWEZNQCLSA-N 1 1 304.415 3.585 10 10 DHCEMO Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cc(Cl)cc(C)c1O ZINC000180615174 527442251 /nfs/dbraw/zinc/44/22/51/527442251.db2.gz IPGFLNCXVDXSME-INIZCTEOSA-N 1 1 319.836 3.524 10 10 DHCEMO Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cc(Cl)cc(C)c1O ZINC000180615154 527450489 /nfs/dbraw/zinc/45/04/89/527450489.db2.gz IPGFLNCXVDXSME-MRXNPFEDSA-N 1 1 319.836 3.524 10 10 DHCEMO Oc1ccc2ccccc2c1C[N@H+]1CCO[C@@H](c2ccco2)C1 ZINC000093841336 1032560644 /nfs/dbraw/zinc/56/06/44/1032560644.db2.gz IQSIUHIPYMWDPH-LJQANCHMSA-N 1 1 309.365 3.712 10 10 DHCEMO c1cn(C[C@H]2CCC[N@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000188415092 337273269 /nfs/dbraw/zinc/27/32/69/337273269.db2.gz ZGAZHORHHZGHQF-HXUWFJFHSA-N 1 1 324.472 3.538 10 10 DHCEMO Oc1ccc2ccccc2c1C[NH+]1CCC(c2ccn[nH]2)CC1 ZINC000092810747 1032512937 /nfs/dbraw/zinc/51/29/37/1032512937.db2.gz RUQYFPIBFLKRHF-UHFFFAOYSA-N 1 1 307.397 3.648 10 10 DHCEMO Cc1csc([C@@H]2CCC[N@@H+](Cc3cc(F)ccc3O)C2)n1 ZINC000180029373 337173201 /nfs/dbraw/zinc/17/32/01/337173201.db2.gz OJXLYANPJHHKOJ-GFCCVEGCSA-N 1 1 306.406 3.676 10 10 DHCEMO Cc1csc([C@@H]2CCC[N@@H+](Cc3cccc(C)c3O)C2)n1 ZINC000179962862 337172886 /nfs/dbraw/zinc/17/28/86/337172886.db2.gz QKSLFWLVAGYSSF-OAHLLOKOSA-N 1 1 302.443 3.845 10 10 DHCEMO CCOc1cccc(C[N@@H+]2CCCC[C@H]2c2nccs2)c1O ZINC000127667300 521335405 /nfs/dbraw/zinc/33/54/05/521335405.db2.gz AVNPVSCVWFLFLK-AWEZNQCLSA-N 1 1 318.442 3.975 10 10 DHCEMO CCOc1cccc(C[N@H+]2CCCC[C@H]2c2nccs2)c1O ZINC000127667300 521335414 /nfs/dbraw/zinc/33/54/14/521335414.db2.gz AVNPVSCVWFLFLK-AWEZNQCLSA-N 1 1 318.442 3.975 10 10 DHCEMO CCC[C@@]1(c2cccc(O)c2)CC[N@@H+](CCc2ccc(N)cc2)C1 ZINC000005139212 181208741 /nfs/dbraw/zinc/20/87/41/181208741.db2.gz HPOUDGQCZNPFSH-OAQYLSRUSA-N 1 1 324.468 3.961 10 10 DHCEMO COc1ccc([C@@H](C)[NH2+][C@@H](C)c2ccc(F)cc2O)cc1OC ZINC000170789645 332636636 /nfs/dbraw/zinc/63/66/36/332636636.db2.gz DDOHIQOEVIRXAE-NEPJUHHUSA-N 1 1 319.376 3.960 10 10 DHCEMO CCc1nccn1[C@@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC000122884816 337027890 /nfs/dbraw/zinc/02/78/90/337027890.db2.gz LTMIZBFTTUOCRT-OAHLLOKOSA-N 1 1 319.836 3.642 10 10 DHCEMO Cn1cc([C@@H]2CCC[N@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000131824753 527299698 /nfs/dbraw/zinc/29/96/98/527299698.db2.gz BULFFBOXVPKLLJ-FQEVSTJZSA-N 1 1 324.472 3.748 10 10 DHCEMO CCN(CC)c1ccc([C@@H](CN)[N@@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000022854163 182337649 /nfs/dbraw/zinc/33/76/49/182337649.db2.gz UEAAQKRWMKPMRR-JTDSTZFVSA-N 1 1 303.494 3.796 10 10 DHCEMO CCN(CC)c1ccc([C@@H](C[NH3+])N2[C@H](C)CCC[C@@H]2C)cc1 ZINC000022854163 182337651 /nfs/dbraw/zinc/33/76/51/182337651.db2.gz UEAAQKRWMKPMRR-JTDSTZFVSA-N 1 1 303.494 3.796 10 10 DHCEMO CN(C)c1ccc(C[N@H+]2CCC[C@H](c3nccs3)C2)cc1 ZINC000092788435 1032509674 /nfs/dbraw/zinc/50/96/74/1032509674.db2.gz VNMORVRJBVJFMR-HNNXBMFYSA-N 1 1 301.459 3.589 10 10 DHCEMO Cc1nn(C)c(C)c1[C@@H]1CCC[N@H+]1Cc1cc(C)c(C)cc1O ZINC000122759311 337023539 /nfs/dbraw/zinc/02/35/39/337023539.db2.gz JXQKZUNFOAXNAB-KRWDZBQOSA-N 1 1 313.445 3.696 10 10 DHCEMO Cn1cc([C@H]2CCC[N@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000131824929 527317373 /nfs/dbraw/zinc/31/73/73/527317373.db2.gz BULFFBOXVPKLLJ-HXUWFJFHSA-N 1 1 324.472 3.748 10 10 DHCEMO CCN(CC)c1ccc([C@H](CN)[N@@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000022854166 182337439 /nfs/dbraw/zinc/33/74/39/182337439.db2.gz UEAAQKRWMKPMRR-FCEWJHQRSA-N 1 1 303.494 3.796 10 10 DHCEMO CCN(CC)c1ccc([C@H](C[NH3+])N2[C@H](C)CCC[C@@H]2C)cc1 ZINC000022854166 182337442 /nfs/dbraw/zinc/33/74/42/182337442.db2.gz UEAAQKRWMKPMRR-FCEWJHQRSA-N 1 1 303.494 3.796 10 10 DHCEMO COc1ccc(O)c(C[N@H+]2CCC[C@@H](c3nc(C)cs3)C2)c1 ZINC000179962931 337172770 /nfs/dbraw/zinc/17/27/70/337172770.db2.gz NKJYRSYCQFAVAI-CYBMUJFWSA-N 1 1 318.442 3.545 10 10 DHCEMO Oc1ccc(Cl)c(F)c1C[NH2+][C@@H]1CCOc2ccccc21 ZINC000190689869 337289742 /nfs/dbraw/zinc/28/97/42/337289742.db2.gz ANAWTPYZFBVTCA-CYBMUJFWSA-N 1 1 307.752 3.798 10 10 DHCEMO CCOc1ccc(O)c(C[N@@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000127719506 521143946 /nfs/dbraw/zinc/14/39/46/521143946.db2.gz LBZHNJNUWXAFRO-OAHLLOKOSA-N 1 1 318.442 3.975 10 10 DHCEMO CCOc1ccc(O)c(C[N@H+]2CCCC[C@@H]2c2nccs2)c1 ZINC000127719506 521143953 /nfs/dbraw/zinc/14/39/53/521143953.db2.gz LBZHNJNUWXAFRO-OAHLLOKOSA-N 1 1 318.442 3.975 10 10 DHCEMO CN(C)c1ccc(C[N@H+]2CCC[C@@H](c3nccs3)C2)cc1 ZINC000092788436 1032510220 /nfs/dbraw/zinc/51/02/20/1032510220.db2.gz VNMORVRJBVJFMR-OAHLLOKOSA-N 1 1 301.459 3.589 10 10 DHCEMO CCN(CC)c1ccc([C@@H](CN)[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000022854169 182337930 /nfs/dbraw/zinc/33/79/30/182337930.db2.gz JHOILSZQQXYGKZ-JTDSTZFVSA-N 1 1 303.494 3.511 10 10 DHCEMO CCN(CC)c1ccc([C@@H](C[NH3+])N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000022854169 182337932 /nfs/dbraw/zinc/33/79/32/182337932.db2.gz JHOILSZQQXYGKZ-JTDSTZFVSA-N 1 1 303.494 3.511 10 10 DHCEMO c1cn(C[C@@H]2CCC[N@H+]2Cc2ccc(N3CCCCC3)cc2)cn1 ZINC000188415115 337273249 /nfs/dbraw/zinc/27/32/49/337273249.db2.gz ZGAZHORHHZGHQF-FQEVSTJZSA-N 1 1 324.472 3.538 10 10 DHCEMO COc1cccc(C[N@@H+]2CC=C(c3cccs3)CC2)c1O ZINC000093533789 1032543034 /nfs/dbraw/zinc/54/30/34/1032543034.db2.gz IPWZRROGNALZQV-UHFFFAOYSA-N 1 1 301.411 3.752 10 10 DHCEMO C[N@@H+](Cc1cc(Br)cs1)Cc1ccc(N)cc1 ZINC000042397932 183263434 /nfs/dbraw/zinc/26/34/34/183263434.db2.gz WZZKFQYKQRLMOF-UHFFFAOYSA-N 1 1 311.248 3.725 10 10 DHCEMO COc1ccc(O)c(C[N@H+]2CCC[C@H](c3nc(C)cs3)C2)c1 ZINC000179962947 337172820 /nfs/dbraw/zinc/17/28/20/337172820.db2.gz NKJYRSYCQFAVAI-ZDUSSCGKSA-N 1 1 318.442 3.545 10 10 DHCEMO CN(C)c1ccc(C[N@@H+]2CCCC[C@@H]2c2nccs2)cc1 ZINC000127616913 522176761 /nfs/dbraw/zinc/17/67/61/522176761.db2.gz CHBRCJHCVHXUSG-MRXNPFEDSA-N 1 1 301.459 3.936 10 10 DHCEMO CN(C)c1ccc(C[N@H+]2CCCC[C@@H]2c2nccs2)cc1 ZINC000127616913 522176768 /nfs/dbraw/zinc/17/67/68/522176768.db2.gz CHBRCJHCVHXUSG-MRXNPFEDSA-N 1 1 301.459 3.936 10 10 DHCEMO COc1ccc([C@H](C)[NH2+][C@@H](C)c2ccc(F)cc2O)cc1OC ZINC000170789642 332636695 /nfs/dbraw/zinc/63/66/95/332636695.db2.gz DDOHIQOEVIRXAE-RYUDHWBXSA-N 1 1 319.376 3.960 10 10 DHCEMO COc1ccc([C@H](C)[NH2+][C@H](C)c2ccc(F)cc2O)cc1OC ZINC000170789646 332636683 /nfs/dbraw/zinc/63/66/83/332636683.db2.gz DDOHIQOEVIRXAE-NWDGAFQWSA-N 1 1 319.376 3.960 10 10 DHCEMO CCOc1cccc(C[N@H+]2CCC[C@@H](c3nccs3)C2)c1O ZINC000092788675 1032510543 /nfs/dbraw/zinc/51/05/43/1032510543.db2.gz UVRGKPLLNYIYAG-CQSZACIVSA-N 1 1 318.442 3.627 10 10 DHCEMO CCOc1ccc(O)c(C[N@H+]2CCC[C@H](c3nccs3)C2)c1 ZINC000092788903 1032511357 /nfs/dbraw/zinc/51/13/57/1032511357.db2.gz LZPLOPYIMCYJTC-ZDUSSCGKSA-N 1 1 318.442 3.627 10 10 DHCEMO CCc1nccn1[C@H]1CCC[N@@H+](Cc2cc(Cl)ccc2O)C1 ZINC000122885062 337027809 /nfs/dbraw/zinc/02/78/09/337027809.db2.gz LTMIZBFTTUOCRT-HNNXBMFYSA-N 1 1 319.836 3.642 10 10 DHCEMO