smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1cccc(-c2ccccc2)c1 ZINC000042784589 562087754 /nfs/dbraw/zinc/08/77/54/562087754.db2.gz DIRSMSWHIVFUOZ-UHFFFAOYSA-N 0 1 532.584 5.150 1 70 KKIFMN Cc1cc(NS(=O)(=O)c2cccc3cccnc32)ccc1C(=O)N1CCC(O)(c2ccccc2Cl)CC1 ZINC000217631589 562877665 /nfs/dbraw/zinc/87/76/65/562877665.db2.gz IUSWDTMURYUZPC-UHFFFAOYSA-N 0 1 536.053 5.121 1 70 KKIFMN O=C(c1ccc(NS(=O)(=O)c2ccc(F)c3cccnc32)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1 ZINC000217633517 562877675 /nfs/dbraw/zinc/87/76/75/562877675.db2.gz AJVYSGIELMWPEN-UHFFFAOYSA-N 0 1 587.595 5.403 1 70 KKIFMN O=C(c1cc(Cl)c2n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1O2)c1ccccc1O ZINC000653882866 562916852 /nfs/dbraw/zinc/91/68/52/562916852.db2.gz NGNYKRIFQFLRGC-UHFFFAOYSA-N 0 1 621.760 6.267 1 70 KKIFMN Cc1nnc(-c2ccc(-c3ccc(C(=O)NCCCCN4CCc5ccc(OS(=O)(=O)C(F)(F)F)cc5C4)cc3)cc2)o1 ZINC000043649668 562650659 /nfs/dbraw/zinc/65/06/59/562650659.db2.gz OXRRNHYMIXLDFY-UHFFFAOYSA-N 0 1 614.646 5.509 1 70 KKIFMN O=C(NCCCC[N@@H+]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1 ZINC000043781013 562650850 /nfs/dbraw/zinc/65/08/50/562650850.db2.gz MUBFHRQVIYYBCR-UHFFFAOYSA-N 0 1 532.584 5.150 1 70 KKIFMN O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1 ZINC000043781013 562650851 /nfs/dbraw/zinc/65/08/51/562650851.db2.gz MUBFHRQVIYYBCR-UHFFFAOYSA-N 0 1 532.584 5.150 1 70 KKIFMN Cc1cc(C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)ccc1-c1ccccc1 ZINC000042784686 562087745 /nfs/dbraw/zinc/08/77/45/562087745.db2.gz JTAWXZPSQGLYQG-UHFFFAOYSA-N 0 1 546.611 5.459 1 70 KKIFMN O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccc(N3CCCC3=O)cc2)cc1 ZINC000043692901 562650773 /nfs/dbraw/zinc/65/07/73/562650773.db2.gz LQMXUNHATCSENV-UHFFFAOYSA-N 0 1 615.674 5.277 1 70 KKIFMN C[P@](=O)([O-])OC[C@]([NH3+])(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl ZINC000049802363 562685649 /nfs/dbraw/zinc/68/56/49/562685649.db2.gz WEYWOPITACEWLF-RUZDIDTESA-N 0 1 506.004 5.118 1 70 KKIFMN O=C(/C=C/c1ccc2ccccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1 ZINC000043099978 562645934 /nfs/dbraw/zinc/64/59/34/562645934.db2.gz YFRPYRGBQBMLTB-XYOKQWHBSA-N 0 1 532.584 5.036 1 70 KKIFMN CC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1 ZINC000044005114 562651385 /nfs/dbraw/zinc/65/13/85/562651385.db2.gz JBETURIRTKWRDW-UHFFFAOYSA-N 0 1 574.621 5.353 1 70 KKIFMN Cc1csc(NC(=O)N[C@H]2CCN(c3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)[nH]nc4n3)C2)n1 ZINC000218451364 562877901 /nfs/dbraw/zinc/87/79/01/562877901.db2.gz NVKLMARNYJAHNQ-SFHVURJKSA-N 0 1 526.626 5.165 1 70 KKIFMN Cc1ccccc1-c1ccc(C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1 ZINC000042784631 562087751 /nfs/dbraw/zinc/08/77/51/562087751.db2.gz ZLRJVNFLDHERMS-UHFFFAOYSA-N 0 1 546.611 5.459 1 70 KKIFMN CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CCNC3(CC3)C2)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21 ZINC000218046694 562877825 /nfs/dbraw/zinc/87/78/25/562877825.db2.gz FZPRQVYQBJKIQG-KERGWKIMSA-N 0 1 671.670 6.114 1 70 KKIFMN Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2ncc(F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 ZINC000217355255 562877527 /nfs/dbraw/zinc/87/75/27/562877527.db2.gz KBKJGUSEDYFZNE-UHFFFAOYSA-N 0 1 594.613 6.233 1 70 KKIFMN O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1)N1CCC(O)(Cc2ccccc2C(F)(F)F)CC1 ZINC000217632716 562877657 /nfs/dbraw/zinc/87/76/57/562877657.db2.gz UDBQLQGQDZZNDN-UHFFFAOYSA-N 0 1 569.605 5.264 1 70 KKIFMN CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)N2CC3(CC3)NC[C@@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(Cl)c(F)c3)N21 ZINC000217773060 562877780 /nfs/dbraw/zinc/87/77/80/562877780.db2.gz KUZMUIBQNCSWPP-BYJYTBDMSA-N 0 1 685.697 6.502 1 70 KKIFMN Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 ZINC000217353163 562877507 /nfs/dbraw/zinc/87/75/07/562877507.db2.gz XOXPZBOIVPQGPU-UHFFFAOYSA-N 0 1 644.620 7.113 1 70 KKIFMN Cc1csc(NC(=O)N[C@@H]2CCN(c3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)[nH]nc4n3)C2)n1 ZINC000218451282 562877926 /nfs/dbraw/zinc/87/79/26/562877926.db2.gz NVKLMARNYJAHNQ-GOSISDBHSA-N 0 1 526.626 5.165 1 70 KKIFMN C[P@](=O)([O-])OC[C@@]([NH3+])(CO)CCc1ccc(-c2ccc(SCc3ccccc3)cc2)cc1Cl ZINC000049802364 562685647 /nfs/dbraw/zinc/68/56/47/562685647.db2.gz WEYWOPITACEWLF-VWLOTQADSA-N 0 1 506.004 5.118 1 70 KKIFMN