smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CCC[NH+]1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000066097855 205364497 /nfs/dbraw/zinc/36/44/97/205364497.db2.gz FBJGCUBGHZNZIT-UHFFFAOYSA-N 2 0 353.466 3.715 1 0 FHAFRP [NH3+]CCN1[C@@H]2CC[C@H]1C[C@@H]([NH2+]C(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000101060898 205951606 /nfs/dbraw/zinc/95/16/06/205951606.db2.gz DEBMLCCWWGKBJP-WKCHPHFGSA-N 2 0 371.475 3.598 1 0 FHAFRP CCC(=O)N(CCCCCCC[NH3+])C1CC[NH+](CCc2ccccc2)CC1 ZINC000066112564 205363902 /nfs/dbraw/zinc/36/39/02/205363902.db2.gz ZLGWPJAYVXZXFZ-UHFFFAOYSA-N 2 0 373.585 3.841 1 0 FHAFRP COc1ccc2c(c1)c1c(c(C)c[nH+]c1NCCC[NH+]1CCCC1)n2C ZINC000005161442 204195667 /nfs/dbraw/zinc/19/56/67/204195667.db2.gz JPIHFCZKWVYKMA-UHFFFAOYSA-N 2 0 352.482 3.941 1 0 FHAFRP C[NH+](C)Cc1ccccc1-c1ccc2ncnc(NC3CC[NH2+]CC3)c2c1 ZINC000004267397 204130372 /nfs/dbraw/zinc/13/03/72/204130372.db2.gz CLYIZTNAKSMDRI-UHFFFAOYSA-N 2 0 361.493 3.522 1 0 FHAFRP CN(C)c1cc[n+](CCCCCCCCC[n+]2ccc(N(C)C)cc2)cc1 ZINC000169325985 206250366 /nfs/dbraw/zinc/25/03/66/206250366.db2.gz UYMWKPFFBQEEHT-UHFFFAOYSA-N 2 0 370.585 3.825 1 0 FHAFRP C[C@H]1[C@H]2CC[C@H]3[C@@H]4[C@H](O)C=C5C[C@@H]([NH+](C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@@H+]1C ZINC000095912001 291078564 /nfs/dbraw/zinc/07/85/64/291078564.db2.gz LDSAFYKZSKWMNQ-SRLNFEISSA-N 2 0 372.597 3.780 1 0 biogenic,in-vitro FHAFRP CN1CC[NH+](CCCNc2c3ccccc3[nH+]c3c2CCCCC3)CC1 ZINC000022930430 204791872 /nfs/dbraw/zinc/79/18/72/204791872.db2.gz CGXWJDRFKHUDIK-UHFFFAOYSA-N 2 0 352.526 3.553 1 0 FHAFRP CC[NH+](CC)CC[C@@](CC[NH+](C(C)C)C(C)C)(C(N)=O)c1ccccc1 ZINC000039254126 205044826 /nfs/dbraw/zinc/04/48/26/205044826.db2.gz RQYSDGJTXJQEBV-QFIPXVFZSA-N 2 0 361.574 3.651 1 0 FHAFRP OCCCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@H](C[NH+]1Cc1cccc(F)c1)[C@@H]23 ZINC000169333634 206251891 /nfs/dbraw/zinc/25/18/91/206251891.db2.gz ITSRLYKHJPKWRD-NMIHRBCNSA-N 2 0 360.517 3.663 1 0 FHAFRP CC(C)[C@H](c1ccccn1)[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066078203 205361995 /nfs/dbraw/zinc/36/19/95/205361995.db2.gz VTRPJUPDZLHKFJ-OAQYLSRUSA-N 2 0 351.498 3.896 1 0 FHAFRP CC(C)[NH+](CC[C@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1)C(C)C ZINC000039254131 208208036 /nfs/dbraw/zinc/20/80/36/208208036.db2.gz WXJSTNMSFVGACB-QHCPKHFHSA-N 2 0 373.585 3.795 1 0 FHAFRP COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCC[NH+]4CCC4)ccc32)cc1 ZINC000028818066 207975142 /nfs/dbraw/zinc/97/51/42/207975142.db2.gz ZOQAPWIJYCXCQM-QHCPKHFHSA-N 2 0 366.505 3.747 1 0 FHAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCCC[C@@H]12 ZINC000169350238 581100899 /nfs/dbraw/zinc/10/08/99/581100899.db2.gz TYJSHDWVKFXKBY-WOJBJXKFSA-N 2 0 351.494 3.643 1 0 FHAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@H]2CCCC[C@H]12 ZINC000028524106 581100786 /nfs/dbraw/zinc/10/07/86/581100786.db2.gz TYJSHDWVKFXKBY-PMACEKPBSA-N 2 0 351.494 3.643 1 0 FHAFRP c1cc(C2=[NH+]CCN2)cc(-c2cccc(-c3cccc(C4=[NH+]CCN4)c3)c2)c1 ZINC000096908122 209160207 /nfs/dbraw/zinc/16/02/07/209160207.db2.gz DIJSWTNHLUPNPG-UHFFFAOYSA-N 2 0 366.468 3.720 1 0 FHAFRP CC[NH+](CC)CC[NH+]=C1N[C@@H](c2ccccc2)c2ccccc2CN1C ZINC000013600245 207470891 /nfs/dbraw/zinc/47/08/91/207470891.db2.gz YMYQTWZTBUQRPW-NRFANRHFSA-N 2 0 350.510 3.509 1 0 FHAFRP CCOC(=O)c1cnc2ccc(OCC)cc2c1NCCC[NH+](CC)CC ZINC000004562984 207027840 /nfs/dbraw/zinc/02/78/40/207027840.db2.gz CZTIMRKDGSWHBW-UHFFFAOYSA-N 2 0 373.497 3.954 1 0 FHAFRP CCOc1ccc2nc(C[NH+]3CCC([C@H]4CC[N@H+](C)C4)CC3)ccc2c1 ZINC000011753461 207320823 /nfs/dbraw/zinc/32/08/23/207320823.db2.gz FZHIVUHKIQRKPM-IBGZPJMESA-N 2 0 353.510 3.797 1 0 FHAFRP COc1cc2[nH+]c(-c3ccccc3)cc(N3CC[NH+](C)CC3)c2c(OC)c1 ZINC000098083125 132232010 /nfs/dbraw/zinc/23/20/10/132232010.db2.gz PLIQXFGTHSMWHJ-UHFFFAOYSA-N 2 0 363.461 3.671 1 0 FHAFRP CC(C)[NH+](CC[C@@](CC[NH+]1CCCCC1)(C(N)=O)c1ccccc1)C(C)C ZINC000039254132 208208447 /nfs/dbraw/zinc/20/84/47/208208447.db2.gz WXJSTNMSFVGACB-HSZRJFAPSA-N 2 0 373.585 3.795 1 0 FHAFRP C[NH+](C)CCOc1ccc2sc3ccc(OCC[NH+](C)C)cc3c2c1 ZINC000039208145 208209450 /nfs/dbraw/zinc/20/94/50/208209450.db2.gz QNADTJLLHQAWTQ-UHFFFAOYSA-N 2 0 358.507 3.935 1 0 FHAFRP NC(=[NH2+])SCc1cccc2c3cc(F)cc(CSC(N)=[NH2+])c3oc21 ZINC000043199848 211789817 /nfs/dbraw/zinc/78/98/17/211789817.db2.gz QBCGOAKVJHROLO-UHFFFAOYSA-N 2 0 362.455 3.978 1 0 FHAFRP CC[NH+](CC)CC[C@](CC[NH+](C(C)C)C(C)C)(C(N)=O)c1ccccc1 ZINC000039254125 211707022 /nfs/dbraw/zinc/70/70/22/211707022.db2.gz RQYSDGJTXJQEBV-JOCHJYFZSA-N 2 0 361.574 3.651 1 0 FHAFRP C[NH+](C)CCc1ccc(NC(=O)Nc2ccc(CC[NH+](C)C)cc2)cc1 ZINC000096922420 222140036 /nfs/dbraw/zinc/14/00/36/222140036.db2.gz LGRJDHSASBSOJL-UHFFFAOYSA-N 2 0 354.498 3.539 1 0 FHAFRP COc1cccc2c1CCC[C@@H]2[NH2+]CCN1CC[NH+](C2CCCCC2)CC1 ZINC000066078104 221239937 /nfs/dbraw/zinc/23/99/37/221239937.db2.gz KNLPSXLZGRXFGB-QFIPXVFZSA-N 2 0 371.569 3.613 1 0 FHAFRP Brc1ccc(-[n+]2cc[n+](Cc3ccccc3)cc2)c2cc[nH]c21 ZINC000098085492 222227938 /nfs/dbraw/zinc/22/79/38/222227938.db2.gz XRQBUGNQFZLQGU-UHFFFAOYSA-O 2 0 366.262 3.543 1 0 FHAFRP O=C1NC(CCC[N@H+]2CC=C(c3ccccc3)CC2)=N[C@@H]2CCCC[C@H]12 ZINC000028524105 581100930 /nfs/dbraw/zinc/10/09/30/581100930.db2.gz TYJSHDWVKFXKBY-VQTJNVASSA-N 2 0 351.494 3.643 1 0 FHAFRP c1ccc([C@H]2C[NH2+]Cc3cc(OCCC[NH+]4CCCCC4)ncc32)cc1 ZINC000028883516 211500624 /nfs/dbraw/zinc/50/06/24/211500624.db2.gz UFTSHWLSGKIRED-HXUWFJFHSA-N 2 0 351.494 3.572 1 0 FHAFRP CC[NH+](CC)CC[NH+]=C1N[C@H](c2ccccc2)c2ccccc2CN1C ZINC000013600247 211042475 /nfs/dbraw/zinc/04/24/75/211042475.db2.gz YMYQTWZTBUQRPW-OAQYLSRUSA-N 2 0 350.510 3.509 1 0 FHAFRP CC(C)[C@@H](c1ccccn1)[N@H+](CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066078202 221239916 /nfs/dbraw/zinc/23/99/16/221239916.db2.gz VTRPJUPDZLHKFJ-NRFANRHFSA-N 2 0 351.498 3.896 1 0 FHAFRP C[NH+](C)C[C@@H]1Cc2sccc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000084669227 221725757 /nfs/dbraw/zinc/72/57/57/221725757.db2.gz MEQYKNCRJCYDDT-SFHVURJKSA-N 2 0 356.535 3.742 1 0 FHAFRP CC(C)NC(=[NH2+])c1ccc(COc2ccc(C(=[NH2+])NC(C)C)cc2)cc1 ZINC000096910536 222137871 /nfs/dbraw/zinc/13/78/71/222137871.db2.gz IYIANSAYODQVCW-UHFFFAOYSA-N 2 0 352.482 3.912 1 0 FHAFRP CC(C)[NH+](CC[C@@](CC[NH+](C)C)(C(N)=O)c1ccccc1Cl)C(C)C ZINC000039254144 211706784 /nfs/dbraw/zinc/70/67/84/211706784.db2.gz MDMJDPHBWLEHAF-HXUWFJFHSA-N 2 0 367.965 3.524 1 0 FHAFRP Nc1cc[n+](CCCCC[n+]2ccc(N)c3ccccc32)c2ccccc12 ZINC000013758345 211057951 /nfs/dbraw/zinc/05/79/51/211057951.db2.gz SFEABSNLLLHVKE-UHFFFAOYSA-P 2 0 358.489 3.603 1 0 FHAFRP c1ccc2c(c1)c1cc[n+]2CCC[n+]2ccc(c3ccccc32)NCCCN1 ZINC000013813227 220095342 /nfs/dbraw/zinc/09/53/42/220095342.db2.gz MOSIZFCDSISEBV-UHFFFAOYSA-P 2 0 370.500 3.886 1 0 FHAFRP c1cc(-c2ccc(C3=[NH+]CCN3)cc2)cc(-c2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000096908139 222138238 /nfs/dbraw/zinc/13/82/38/222138238.db2.gz OQUQWGWTDWZJOJ-UHFFFAOYSA-N 2 0 366.468 3.720 1 0 FHAFRP [NH3+]CCCC[N@H+](C[C@H]1CCc2ccccc2N1)[C@H]1CCCc2cccnc21 ZINC000103242147 222328187 /nfs/dbraw/zinc/32/81/87/222328187.db2.gz KRKPKZOTZGHYAF-IRLDBZIGSA-N 2 0 364.537 3.927 1 0 FHAFRP CC[C@H]1C[NH2+]Cc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 ZINC000024770217 581093904 /nfs/dbraw/zinc/09/39/04/581093904.db2.gz LVNMYQLXKMSQTG-AWEZNQCLSA-N 2 0 372.472 3.973 1 0 in-vivo FHAFRP [NH3+]CCCC[N@H+](C[C@@H]1CCc2ccccc2N1)[C@H]1CCCc2cccnc21 ZINC000103242145 222327367 /nfs/dbraw/zinc/32/73/67/222327367.db2.gz KRKPKZOTZGHYAF-UNMCSNQZSA-N 2 0 364.537 3.927 1 0 FHAFRP C[NH+](C)C[C@H]1Cc2sccc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000053243946 221044195 /nfs/dbraw/zinc/04/41/95/221044195.db2.gz MEQYKNCRJCYDDT-GOSISDBHSA-N 2 0 356.535 3.742 1 0 FHAFRP C[C@@H](c1ccccn1)[N@H+](CCCC[NH3+])Cc1ncccc1C(F)(F)F ZINC000066077630 221240476 /nfs/dbraw/zinc/24/04/76/221240476.db2.gz NXOVWJQOIFZYII-AWEZNQCLSA-N 2 0 352.404 3.798 1 0 FHAFRP CC[C@@H]1C[NH2+]Cc2ccc(NC(=O)c3ccc4cc(C(N)=[NH2+])ccc4c3)cc21 ZINC000002047487 219423985 /nfs/dbraw/zinc/42/39/85/219423985.db2.gz LVNMYQLXKMSQTG-CQSZACIVSA-N 2 0 372.472 3.973 1 0 FHAFRP C[NH2+]CC[C@@H]1Cc2ccccc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000013491905 220070283 /nfs/dbraw/zinc/07/02/83/220070283.db2.gz GEINFTMBZZZXQR-OAQYLSRUSA-N 2 0 350.506 3.729 1 0 FHAFRP