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(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216784572 571597851 /nfs/dbraw/zinc/59/78/51/571597851.db2.gz QJEVAYPIVJQOBI-UHFFFAOYSA-N 0 0 515.373 2.488 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(I)cc1 ZINC000216787579 571597757 /nfs/dbraw/zinc/59/77/57/571597757.db2.gz MVBMCUGZERYBNA-UHFFFAOYSA-N 0 0 515.373 2.488 40 70 KEIBRN CNS(=O)(=O)c1cc(C(=O)Nc2ccc(I)cc2)ccc1N1CCN(C)CC1 ZINC000216790766 571597736 /nfs/dbraw/zinc/59/77/36/571597736.db2.gz TVRQBSYOWJPXLL-UHFFFAOYSA-N 0 0 514.389 2.203 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216797101 571597843 /nfs/dbraw/zinc/59/78/43/571597843.db2.gz CQKIVXYIVFVQRG-UHFFFAOYSA-N 0 0 542.683 2.452 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216797287 571597732 /nfs/dbraw/zinc/59/77/32/571597732.db2.gz HQKRBULCAHVIOH-UHFFFAOYSA-N 0 0 556.710 2.495 40 70 KEIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1 ZINC000216800293 571598024 /nfs/dbraw/zinc/59/80/24/571598024.db2.gz DEZVOOZQEGHCKO-UHFFFAOYSA-N 0 0 572.709 2.461 40 70 KEIBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1OC ZINC000216800650 571597900 /nfs/dbraw/zinc/59/79/00/571597900.db2.gz NJSRFROZCDBBMH-UHFFFAOYSA-N 0 0 602.735 2.470 40 70 KEIBRN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000216801018 571598001 /nfs/dbraw/zinc/59/80/01/571598001.db2.gz CXUZXLFAWJMAMF-UHFFFAOYSA-N 0 0 618.734 2.483 40 70 KEIBRN CN(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000216803043 571598276 /nfs/dbraw/zinc/59/82/76/571598276.db2.gz WLUFMENHLXNVDK-UHFFFAOYSA-N 0 0 509.426 2.096 40 70 KEIBRN CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000216807125 571598521 /nfs/dbraw/zinc/59/85/21/571598521.db2.gz FJQRQBYCBWXNNW-UHFFFAOYSA-N 0 0 535.475 2.189 40 70 KEIBRN CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000216809203 571598453 /nfs/dbraw/zinc/59/84/53/571598453.db2.gz HTSDHXCQLFYDPN-UHFFFAOYSA-N 0 0 516.645 2.035 40 70 KEIBRN CCN(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000216812313 571598413 /nfs/dbraw/zinc/59/84/13/571598413.db2.gz JUBGNKQVTNISTP-UHFFFAOYSA-N 0 0 523.453 2.486 40 70 KEIBRN CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000216812367 571598591 /nfs/dbraw/zinc/59/85/91/571598591.db2.gz IOERJFALQXZVPK-UHFFFAOYSA-N 0 0 559.508 2.035 40 70 KEIBRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216814212 571598745 /nfs/dbraw/zinc/59/87/45/571598745.db2.gz JLTWEQNWYZSNIU-UHFFFAOYSA-N 0 0 509.028 2.386 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(C)(=O)=O)cc2)CC1 ZINC000216814616 571598767 /nfs/dbraw/zinc/59/87/67/571598767.db2.gz WYPNTUPOBSXOMA-UHFFFAOYSA-N 0 0 549.502 2.330 40 70 KEIBRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1C ZINC000216815092 571598775 /nfs/dbraw/zinc/59/87/75/571598775.db2.gz NHDWCAWSPMQVMZ-UHFFFAOYSA-N 0 0 502.637 2.431 40 70 KEIBRN CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216815643 571598716 /nfs/dbraw/zinc/59/87/16/571598716.db2.gz GOGOQTADKCUESV-UHFFFAOYSA-N 0 0 559.110 2.324 40 70 KEIBRN CCN(CC(=O)Nc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000216816417 571598841 /nfs/dbraw/zinc/59/88/41/571598841.db2.gz XNWPNHGOUQKXMZ-UHFFFAOYSA-N 0 0 509.028 2.386 40 70 KEIBRN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216817635 571598725 /nfs/dbraw/zinc/59/87/25/571598725.db2.gz NUJXUUUKMMKMNB-INIZCTEOSA-N 0 0 509.028 2.432 40 70 KEIBRN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)cc1Cl ZINC000216817675 571598735 /nfs/dbraw/zinc/59/87/35/571598735.db2.gz NUJXUUUKMMKMNB-MRXNPFEDSA-N 0 0 509.028 2.432 40 70 KEIBRN Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216818782 571599066 /nfs/dbraw/zinc/59/90/66/571599066.db2.gz BQGFFCDPNPLVFR-SANMLTNESA-N 0 0 556.710 2.459 40 70 KEIBRN Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 ZINC000216818821 571599097 /nfs/dbraw/zinc/59/90/97/571599097.db2.gz BQGFFCDPNPLVFR-AREMUKBSSA-N 0 0 556.710 2.459 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216819568 571599083 /nfs/dbraw/zinc/59/90/83/571599083.db2.gz KMHREFIUGPSWDS-RUZDIDTESA-N 0 0 542.683 2.151 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)cc2)CC1 ZINC000216819601 571599081 /nfs/dbraw/zinc/59/90/81/571599081.db2.gz KMHREFIUGPSWDS-VWLOTQADSA-N 0 0 542.683 2.151 40 70 KEIBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OC ZINC000216820092 571598937 /nfs/dbraw/zinc/59/89/37/571598937.db2.gz XDZWITRSRCNRNA-VWLOTQADSA-N 0 0 602.735 2.168 40 70 KEIBRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OC ZINC000216820122 571598919 /nfs/dbraw/zinc/59/89/19/571598919.db2.gz XDZWITRSRCNRNA-RUZDIDTESA-N 0 0 602.735 2.168 40 70 KEIBRN COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000216820617 571598996 /nfs/dbraw/zinc/59/89/96/571598996.db2.gz ZSGFAKSUFASOBK-VWLOTQADSA-N 0 0 586.736 2.468 40 70 KEIBRN COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 ZINC000216820653 571599087 /nfs/dbraw/zinc/59/90/87/571599087.db2.gz ZSGFAKSUFASOBK-RUZDIDTESA-N 0 0 586.736 2.468 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000216820864 571599053 /nfs/dbraw/zinc/59/90/53/571599053.db2.gz AUXVNKHMETXENO-RUZDIDTESA-N 0 0 560.673 2.290 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000216820901 571599095 /nfs/dbraw/zinc/59/90/95/571599095.db2.gz AUXVNKHMETXENO-VWLOTQADSA-N 0 0 560.673 2.290 40 70 KEIBRN COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1C ZINC000216821124 571598963 /nfs/dbraw/zinc/59/89/63/571598963.db2.gz AFAXXWOFRXCHAX-SANMLTNESA-N 0 0 586.736 2.468 40 70 KEIBRN COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1C ZINC000216821165 571599077 /nfs/dbraw/zinc/59/90/77/571599077.db2.gz AFAXXWOFRXCHAX-AREMUKBSSA-N 0 0 586.736 2.468 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000216821724 571599068 /nfs/dbraw/zinc/59/90/68/571599068.db2.gz JELHVEAWNLWNNO-UHFFFAOYSA-N 0 0 541.095 2.316 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc2)CC1 ZINC000216821873 571599227 /nfs/dbraw/zinc/59/92/27/571599227.db2.gz YLMUGKFZDPRHHR-UHFFFAOYSA-N 0 0 585.546 2.425 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)CC2)cc1OC ZINC000216822073 571599300 /nfs/dbraw/zinc/59/93/00/571599300.db2.gz JXYUFBHHBGLJTB-UHFFFAOYSA-N 0 0 530.647 2.131 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)CC2)cc1 ZINC000216822184 571599308 /nfs/dbraw/zinc/59/93/08/571599308.db2.gz FFNUHQYMWCSEDE-UHFFFAOYSA-N 0 0 500.621 2.122 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 ZINC000216822790 571599249 /nfs/dbraw/zinc/59/92/49/571599249.db2.gz ORXVZNQXHQBJNQ-GOSISDBHSA-N 0 0 541.095 2.316 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)cc2)CC1 ZINC000216822826 571599263 /nfs/dbraw/zinc/59/92/63/571599263.db2.gz ORXVZNQXHQBJNQ-SFHVURJKSA-N 0 0 541.095 2.316 40 70 KEIBRN COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)CC2)c1 ZINC000216822934 571599255 /nfs/dbraw/zinc/59/92/55/571599255.db2.gz NBIJQGNMXLUXTJ-UHFFFAOYSA-N 0 0 530.647 2.131 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)CC2)cc1Cl ZINC000216823143 571599247 /nfs/dbraw/zinc/59/92/47/571599247.db2.gz YAIROGAUSDRKJZ-UHFFFAOYSA-N 0 0 571.121 2.324 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)CC2)cc1C ZINC000216823251 571599257 /nfs/dbraw/zinc/59/92/57/571599257.db2.gz ZJIHDANVEJIFNC-UHFFFAOYSA-N 0 0 514.648 2.431 40 70 KEIBRN COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)CC1 ZINC000216823409 571599318 /nfs/dbraw/zinc/59/93/18/571599318.db2.gz QEBREXPQMPVRHL-UHFFFAOYSA-N 0 0 514.648 2.431 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1 ZINC000216823831 571599237 /nfs/dbraw/zinc/59/92/37/571599237.db2.gz OFDDHNYEICCZCK-GOSISDBHSA-N 0 0 585.546 2.425 40 70 KEIBRN CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1 ZINC000216823869 571599219 /nfs/dbraw/zinc/59/92/19/571599219.db2.gz OFDDHNYEICCZCK-SFHVURJKSA-N 0 0 585.546 2.425 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1 ZINC000216823923 571599243 /nfs/dbraw/zinc/59/92/43/571599243.db2.gz VXDJHGKPXBUVSP-HXUWFJFHSA-N 0 0 500.621 2.122 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1 ZINC000216823961 571599235 /nfs/dbraw/zinc/59/92/35/571599235.db2.gz VXDJHGKPXBUVSP-FQEVSTJZSA-N 0 0 500.621 2.122 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1C ZINC000216824181 571599296 /nfs/dbraw/zinc/59/92/96/571599296.db2.gz WXPWIWDSQDJUJE-OAQYLSRUSA-N 0 0 514.648 2.431 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1C ZINC000216824217 571599229 /nfs/dbraw/zinc/59/92/29/571599229.db2.gz WXPWIWDSQDJUJE-NRFANRHFSA-N 0 0 514.648 2.431 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)C2)cc1Cl ZINC000216824522 571599278 /nfs/dbraw/zinc/59/92/78/571599278.db2.gz RUGTVMAHXYJUSY-GOSISDBHSA-N 0 0 571.121 2.324 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)C2)cc1Cl ZINC000216824556 571599259 /nfs/dbraw/zinc/59/92/59/571599259.db2.gz RUGTVMAHXYJUSY-SFHVURJKSA-N 0 0 571.121 2.324 40 70 KEIBRN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C1 ZINC000216825163 571599304 /nfs/dbraw/zinc/59/93/04/571599304.db2.gz DFDRRFPPBAGJBY-OAQYLSRUSA-N 0 0 514.648 2.431 40 70 KEIBRN COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)C1 ZINC000216825198 571599604 /nfs/dbraw/zinc/59/96/04/571599604.db2.gz DFDRRFPPBAGJBY-NRFANRHFSA-N 0 0 514.648 2.431 40 70 KEIBRN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)c1 ZINC000216826068 571599506 /nfs/dbraw/zinc/59/95/06/571599506.db2.gz TXJDZEQGHRLIDL-HXUWFJFHSA-N 0 0 530.647 2.131 40 70 KEIBRN COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)c1 ZINC000216826104 571599458 /nfs/dbraw/zinc/59/94/58/571599458.db2.gz TXJDZEQGHRLIDL-FQEVSTJZSA-N 0 0 530.647 2.131 40 70 KEIBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(=O)N4CCN(C)CC4)cc3)C2)cc1OC ZINC000216826321 571599599 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