smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)c2c1c1c3ccc(C[NH+]4CCCCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3 ZINC000014945589 563006683 /nfs/dbraw/zinc/00/66/83/563006683.db2.gz CVZLVFZJEFTBFX-UHFFFAOYSA-N 0 3 462.553 5.245 1 5 JKBFHN CCN(CC)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1cc(OCc3ccccc3)ccc21 ZINC000027526070 563045564 /nfs/dbraw/zinc/04/55/64/563045564.db2.gz DUVICMFIYZFPKM-UHFFFAOYSA-N 0 3 457.534 5.500 1 5 JKBFHN CN(CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1[N+](=O)[O-] ZINC000028640684 563072201 /nfs/dbraw/zinc/07/22/01/563072201.db2.gz LBPFDUWOEXLOIT-UHFFFAOYSA-N 0 3 474.557 6.316 1 5 JKBFHN COc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cc3cc4c(cc3c2c1)OCO4 ZINC000028706230 563075518 /nfs/dbraw/zinc/07/55/18/563075518.db2.gz UUIDKOIKSCZIDH-UHFFFAOYSA-N 0 3 460.961 5.706 1 5 JKBFHN Oc1ccc([C@@H](c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709366 563075941 /nfs/dbraw/zinc/07/59/41/563075941.db2.gz YWQVENNSVHONQN-UMSFTDKQSA-N 0 3 487.643 7.744 1 5 JKBFHN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCCCN1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860456 563149952 /nfs/dbraw/zinc/14/99/52/563149952.db2.gz UHTJHRRXPGSLER-DHZHZOJOSA-N 0 3 468.601 5.814 1 5 JKBFHN O=[N+]([O-])c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)C[C@H]2c2ccco2)cc1 ZINC000005724204 562934636 /nfs/dbraw/zinc/93/46/36/562934636.db2.gz RROAABDFHLYJJV-VWLOTQADSA-N 0 3 478.512 6.032 1 5 JKBFHN O=[N+]([O-])c1cccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)c1 ZINC000013441328 562963305 /nfs/dbraw/zinc/96/33/05/562963305.db2.gz XPFGMUGGXJNCTR-UHFFFAOYSA-N 0 3 496.611 5.980 1 5 JKBFHN COC(C/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1)OC ZINC000027642348 563048143 /nfs/dbraw/zinc/04/81/43/563048143.db2.gz NRAWJXYVACVGHU-BYNJWEBRSA-N 0 3 450.542 5.394 1 5 JKBFHN Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21 ZINC000028525325 563067521 /nfs/dbraw/zinc/06/75/21/563067521.db2.gz OQUMCAVRSPBTOY-UHFFFAOYSA-N 0 3 472.610 6.333 1 5 JKBFHN COc1ccc(OC)c(CN(C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1 ZINC000028640899 563072297 /nfs/dbraw/zinc/07/22/97/563072297.db2.gz ZRUXMMSRIDNTPQ-UHFFFAOYSA-N 0 3 489.612 6.425 1 5 JKBFHN CN(CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1Cl ZINC000028642372 563072829 /nfs/dbraw/zinc/07/28/29/563072829.db2.gz NJRCNEPTYFJBHQ-UHFFFAOYSA-N 0 3 464.005 7.061 1 5 JKBFHN O=[N+]([O-])c1ccc(OCCCN2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000034289873 563112926 /nfs/dbraw/zinc/11/29/26/563112926.db2.gz SXXGVSPLLXTSLE-UHFFFAOYSA-N 0 3 482.527 5.290 1 5 JKBFHN COc1ccc2c(CN3CCC(NC(=O)OC(C)(C)C)CC3)cc3cc4c(cc3c2c1)OCO4 ZINC000043078434 563166883 /nfs/dbraw/zinc/16/68/83/563166883.db2.gz MLYHGHQMEPKRKH-UHFFFAOYSA-N 0 3 464.562 5.219 1 5 JKBFHN Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc([C@@H](C)O)ccc3c12 ZINC000013494071 562970499 /nfs/dbraw/zinc/97/04/99/562970499.db2.gz OGFVXFRTWSZFLM-OAQYLSRUSA-N 0 3 455.598 6.592 1 5 JKBFHN CCCN(CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NC)c1 ZINC000013781337 562992189 /nfs/dbraw/zinc/99/21/89/562992189.db2.gz LGGHQISBZXMDCF-UHFFFAOYSA-N 0 3 474.557 5.346 1 5 JKBFHN CCNC(=O)c1ccc(C(c2ccc([N+](=O)[O-])cc2)=C2C[C@H]3CC[C@@H](C2)N3Cc2ccoc2)cc1 ZINC000028456016 563064086 /nfs/dbraw/zinc/06/40/86/563064086.db2.gz QVBAYKRYPXSOOL-WMPKNSHKSA-N 0 3 471.557 5.566 1 5 JKBFHN CCN1CCC[C@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000029204187 563098296 /nfs/dbraw/zinc/09/82/96/563098296.db2.gz ZVPRKSNMIAEGIR-AWEZNQCLSA-N 0 3 461.353 5.485 1 5 JKBFHN COc1ccc2c(CN3CCC[C@H](NC(=O)OC(C)(C)C)C3)cc3cc4c(cc3c2c1)OCO4 ZINC000043077299 563166787 /nfs/dbraw/zinc/16/67/87/563166787.db2.gz VGZVXNFVKNUTSN-IBGZPJMESA-N 0 3 464.562 5.219 1 5 JKBFHN CCCCNC(=O)OCc1ccc(NCCN(CC)CC)c2c(=O)c3ccccc3sc12 ZINC000005486921 562934027 /nfs/dbraw/zinc/93/40/27/562934027.db2.gz UFCOQHOONHOAKX-UHFFFAOYSA-N 0 3 455.624 5.195 1 5 JKBFHN O=[N+]([O-])c1ccc(CN2CCC(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000013494213 562970519 /nfs/dbraw/zinc/97/05/19/562970519.db2.gz DRORTRSPMCSAOG-UHFFFAOYSA-N 0 3 466.528 6.281 1 5 JKBFHN Cc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 ZINC000013603154 562978447 /nfs/dbraw/zinc/97/84/47/562978447.db2.gz FOSQCAJBNHPMCK-UHFFFAOYSA-N 0 3 491.591 5.753 1 5 JKBFHN OCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027637203 563047814 /nfs/dbraw/zinc/04/78/14/563047814.db2.gz YEYXRUVVVYLWOZ-QUPMIFSKSA-N 0 3 475.379 6.074 1 5 JKBFHN COc1ccc([C@@H](c2ccc(OCCN3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709334 563075891 /nfs/dbraw/zinc/07/58/91/563075891.db2.gz LYBLTSFSNNWRDY-UMSFTDKQSA-N 0 3 487.643 7.656 1 5 JKBFHN CCN1CCC[C@@H](Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc3ccc([N+](=O)[O-])cc32)C1 ZINC000029204181 563098284 /nfs/dbraw/zinc/09/82/84/563098284.db2.gz ZVPRKSNMIAEGIR-CQSZACIVSA-N 0 3 461.353 5.485 1 5 JKBFHN O=[N+]([O-])c1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029566688 563107470 /nfs/dbraw/zinc/10/74/70/563107470.db2.gz KKLUKFFNRHRUTD-UHFFFAOYSA-N 0 3 473.552 5.251 1 5 JKBFHN CC(=O)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12 ZINC000013494067 562970399 /nfs/dbraw/zinc/97/03/99/562970399.db2.gz LYTYCEUQORRRRH-UHFFFAOYSA-N 0 3 453.582 6.741 1 5 JKBFHN Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc([C@H](C)O)ccc3c12 ZINC000013494072 562970452 /nfs/dbraw/zinc/97/04/52/562970452.db2.gz OGFVXFRTWSZFLM-NRFANRHFSA-N 0 3 455.598 6.592 1 5 JKBFHN CCN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1 ZINC000013603164 562978464 /nfs/dbraw/zinc/97/84/64/562978464.db2.gz XVRSAAPBHXCNGS-UHFFFAOYSA-N 0 3 491.591 5.835 1 5 JKBFHN O=[N+]([O-])c1ccc(N2N=C(c3ccc(NCc4nc5ccccc5[nH]4)cc3)C[C@@H]2c2ccco2)cc1 ZINC000017217709 563013904 /nfs/dbraw/zinc/01/39/04/563013904.db2.gz RROAABDFHLYJJV-RUZDIDTESA-N 0 3 478.512 6.032 1 5 JKBFHN CCN(CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1ccccc1OC ZINC000028641087 563072444 /nfs/dbraw/zinc/07/24/44/563072444.db2.gz APQVLCHKJANNBN-UHFFFAOYSA-N 0 3 473.613 6.806 1 5 JKBFHN COc1ccc([C@H](c2ccc(OCCN3CCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709337 563075959 /nfs/dbraw/zinc/07/59/59/563075959.db2.gz LYBLTSFSNNWRDY-UUWRZZSWSA-N 0 3 487.643 7.656 1 5 JKBFHN O=[N+]([O-])C1[C@@H](c2ccsc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713114 563077185 /nfs/dbraw/zinc/07/71/85/563077185.db2.gz IXSXCEAPPBVNDB-TYPHKJRUSA-N 0 3 458.381 5.282 1 5 JKBFHN CC[NH+](CC)CCCc1cccc2c3c4c(c5c6c(ccn6C)ccc5c3[nH]c21)C(=O)[N-]C4=O ZINC000013535160 562972602 /nfs/dbraw/zinc/97/26/02/562972602.db2.gz DJKBFCHOHWZUOH-UHFFFAOYSA-N 0 3 452.558 5.124 1 5 JKBFHN O=c1c2cc([O-])ccc2c2ccc3cc(O)ccc3c2n1-c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000013558515 562974432 /nfs/dbraw/zinc/97/44/32/562974432.db2.gz BOSCARPRZZGBJD-UHFFFAOYSA-N 0 3 480.564 5.573 1 5 JKBFHN CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(F)cc1 ZINC000013603169 562978436 /nfs/dbraw/zinc/97/84/36/562978436.db2.gz FAXSWSFSYAJEAT-UHFFFAOYSA-N 0 3 495.554 5.584 1 5 JKBFHN CCOc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(OCC)cc4)c-3c/c2=N\CCO)cc1 ZINC000027640767 563047994 /nfs/dbraw/zinc/04/79/94/563047994.db2.gz RIRXVIYNFYJYDU-GKPLWNPISA-N 0 3 494.595 5.564 1 5 JKBFHN Oc1ccc2c(ccc3cc4ccc(O)cc4c(-c4ccc(OCCN5CCCCC5)cc4)c32)c1 ZINC000028381178 563062915 /nfs/dbraw/zinc/06/29/15/563062915.db2.gz DLUHBPYUABWXMD-UHFFFAOYSA-N 0 3 463.577 7.089 1 5 JKBFHN Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21 ZINC000028521311 563066372 /nfs/dbraw/zinc/06/63/72/563066372.db2.gz QOZYJHACMJBAJT-UHFFFAOYSA-N 0 3 456.611 6.628 1 5 JKBFHN COc1ccccc1CN(C)CCCCCCCOc1ccc2c(c1)oc1ccccc1c2=O ZINC000028642018 563072694 /nfs/dbraw/zinc/07/26/94/563072694.db2.gz HCYIWPLGUFGDSL-UHFFFAOYSA-N 0 3 459.586 6.416 1 5 JKBFHN CC(C)=C(C)c1ccc2c(c1)c(-c1ccc(OCCN3CCCCC3)cc1)cc1cc(O)cc(C)c12 ZINC000013494070 562970534 /nfs/dbraw/zinc/97/05/34/562970534.db2.gz NEOSJNQOWQEQPD-UHFFFAOYSA-N 0 3 479.664 8.352 1 5 JKBFHN CNC(=O)Oc1cccc(CN(CCCOc2ccc3c(c2)oc2ccccc2c3=O)C(C)C)c1 ZINC000013781339 562992148 /nfs/dbraw/zinc/99/21/48/562992148.db2.gz ZYUCOMLJCQLLSP-UHFFFAOYSA-N 0 3 474.557 5.344 1 5 JKBFHN COc1c([N+](=O)[O-])ccc2c1CC[C@H](N1CCCC1)[C@H]2N(C)C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000027851379 563051865 /nfs/dbraw/zinc/05/18/65/563051865.db2.gz PFITZGCWDIAMJM-REWPJTCUSA-N 0 3 492.403 5.063 1 5 JKBFHN COc1ccc([C@H](c2ccc(OCCN(C)C)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709328 563075889 /nfs/dbraw/zinc/07/58/89/563075889.db2.gz OYNUVNXFQQDBMD-JGCGQSQUSA-N 0 3 461.605 7.122 1 5 JKBFHN COc1ccc([C@@H](c2ccc(OCCN(C)C)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709326 563075925 /nfs/dbraw/zinc/07/59/25/563075925.db2.gz OYNUVNXFQQDBMD-YTTGMZPUSA-N 0 3 461.605 7.122 1 5 JKBFHN Oc1ccc([C@H](c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc32)cc1 ZINC000028709368 563075933 /nfs/dbraw/zinc/07/59/33/563075933.db2.gz YWQVENNSVHONQN-UUWRZZSWSA-N 0 3 487.643 7.744 1 5 JKBFHN O=[N+]([O-])c1cc2c(cc1CCCCc1sc([N-]c3ccccc3)n[n+]1-c1ccccc1)OCO2 ZINC000029063697 563094084 /nfs/dbraw/zinc/09/40/84/563094084.db2.gz NBFNWLXQIJRHCK-UHFFFAOYSA-N 0 3 475.550 5.366 1 5 JKBFHN CN(C/C=C/c1ccccc1)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 ZINC000049808321 563204329 /nfs/dbraw/zinc/20/43/29/563204329.db2.gz OMURGMBDTMHKIB-MDWZMJQESA-N 0 3 486.572 5.185 1 5 JKBFHN CCN(CC)CCNc1ccc(COC(=O)Nc2ccccc2)c2sc3ccccc3c(=O)c12 ZINC000005487392 562933994 /nfs/dbraw/zinc/93/39/94/562933994.db2.gz WCXUBVALLSZHIC-UHFFFAOYSA-N 0 3 475.614 5.917 1 5 JKBFHN Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12 ZINC000013494068 562970456 /nfs/dbraw/zinc/97/04/56/562970456.db2.gz NMCYTKMBDGTVBT-UHFFFAOYSA-N 0 3 481.636 7.377 1 5 JKBFHN CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccccc1 ZINC000013603159 562978490 /nfs/dbraw/zinc/97/84/90/562978490.db2.gz JRSCZVLXYATRAH-UHFFFAOYSA-N 0 3 477.564 5.444 1 5 JKBFHN CCN(CC)CCn1[nH]c2c3c1ccc([N+](=O)[O-])c3nc1ccc(OCc3ccccc3)cc21 ZINC000027105607 563040272 /nfs/dbraw/zinc/04/02/72/563040272.db2.gz MDZPIMPDFJVUJX-UHFFFAOYSA-N 0 3 457.534 5.500 1 5 JKBFHN COc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)oc2ccccc2c3=O)c1OC ZINC000028640897 563072279 /nfs/dbraw/zinc/07/22/79/563072279.db2.gz JOXSKBDBLVTCPF-UHFFFAOYSA-N 0 3 489.612 6.425 1 5 JKBFHN COc1ccc([C@H](c2ccc(OCCN(C)C)cc2)c2c3ccccc3cc3ccccc32)cc1 ZINC000028709324 563075896 /nfs/dbraw/zinc/07/58/96/563075896.db2.gz CIHDOBRPBFRYRH-WJOKGBTCSA-N 0 3 461.605 7.122 1 5 JKBFHN COc1ccc([C@@H](c2ccc(OCCN(C)C)cc2)c2c3ccccc3cc3ccccc32)cc1 ZINC000028709322 563075907 /nfs/dbraw/zinc/07/59/07/563075907.db2.gz CIHDOBRPBFRYRH-HKBQPEDESA-N 0 3 461.605 7.122 1 5 JKBFHN O=[N+]([O-])C1[C@@H](c2ccccc2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000028713113 563077238 /nfs/dbraw/zinc/07/72/38/563077238.db2.gz YWAGRNVARKNVCM-WWNPGLIZSA-N 0 3 452.352 5.220 1 5 JKBFHN C[C@@H](N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 ZINC000040565951 563145653 /nfs/dbraw/zinc/14/56/53/563145653.db2.gz GKSORJDHTIZSDG-PBXQCXKZSA-N 0 3 479.602 5.202 1 5 JKBFHN C[C@H](N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 ZINC000040565949 563145666 /nfs/dbraw/zinc/14/56/66/563145666.db2.gz GKSORJDHTIZSDG-CNVLFFCLSA-N 0 3 479.602 5.202 1 5 JKBFHN COc1ccc([C@@H]2C([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)cc1 ZINC000053224455 563205177 /nfs/dbraw/zinc/20/51/77/563205177.db2.gz HFGXAFAAENKTOZ-QTJGBDASSA-N 0 3 482.378 5.229 1 5 JKBFHN