smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N(CC)CC ZINC000514295369 1066235183 /nfs/dbraw/zinc/23/51/83/1066235183.db2.gz AEUCDZWOFJSELJ-UHFFFAOYSA-N -1 1 561.704 1.938 20 0 KDADMM O=C(C[N-]S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000514295451 1066234999 /nfs/dbraw/zinc/23/49/99/1066234999.db2.gz JOSDDDFVOPEUID-UHFFFAOYSA-N -1 1 550.442 1.576 20 0 KDADMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000514298139 1066242284 /nfs/dbraw/zinc/24/22/84/1066242284.db2.gz VRSZAQDXZJHOTO-UHFFFAOYSA-N -1 1 537.538 1.809 20 0 KDADMM CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C(=O)NCC(=O)[O-])cc2)c1 ZINC000514298188 1066241859 /nfs/dbraw/zinc/24/18/59/1066241859.db2.gz WJRUZXYYQFSVKQ-UHFFFAOYSA-N -1 1 538.648 1.933 20 0 KDADMM CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])CC2)cc1 ZINC000514301334 1066262496 /nfs/dbraw/zinc/26/24/96/1066262496.db2.gz ZFFXPXXMUVPQSP-UHFFFAOYSA-N -1 1 553.659 1.851 20 0 KDADMM CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000514301662 1066262155 /nfs/dbraw/zinc/26/21/55/1066262155.db2.gz BPXBZHSFFDIFNU-GOSISDBHSA-N -1 1 509.606 1.261 20 0 KDADMM CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000514301663 1066262311 /nfs/dbraw/zinc/26/23/11/1066262311.db2.gz BPXBZHSFFDIFNU-SFHVURJKSA-N -1 1 509.606 1.261 20 0 KDADMM O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000514379669 1066280045 /nfs/dbraw/zinc/28/00/45/1066280045.db2.gz CRJKIBXDSPLVHS-NRFANRHFSA-N -1 1 501.561 1.722 20 0 KDADMM O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000514379670 1066280019 /nfs/dbraw/zinc/28/00/19/1066280019.db2.gz CRJKIBXDSPLVHS-OAQYLSRUSA-N -1 1 501.561 1.722 20 0 KDADMM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000514381031 1066264144 /nfs/dbraw/zinc/26/41/44/1066264144.db2.gz VQRUDSFYRAILAA-UHFFFAOYSA-N -1 1 547.677 1.547 20 0 KDADMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1OCC ZINC000514382745 1066283500 /nfs/dbraw/zinc/28/35/00/1066283500.db2.gz CLZDWRMPXOOULZ-INIZCTEOSA-N -1 1 518.635 1.750 20 0 KDADMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1OCC ZINC000514382746 1066283339 /nfs/dbraw/zinc/28/33/39/1066283339.db2.gz CLZDWRMPXOOULZ-MRXNPFEDSA-N -1 1 518.635 1.750 20 0 KDADMM CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])CC2)cc1 ZINC000514384246 1066285138 /nfs/dbraw/zinc/28/51/38/1066285138.db2.gz MAGGNWQFEIFIDW-UHFFFAOYSA-N -1 1 551.643 1.655 20 0 KDADMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000514385576 1066292793 /nfs/dbraw/zinc/29/27/93/1066292793.db2.gz MZMCGKNTEFSKLH-GOSISDBHSA-N -1 1 507.590 1.161 20 0 KDADMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000514385577 1066292964 /nfs/dbraw/zinc/29/29/64/1066292964.db2.gz MZMCGKNTEFSKLH-SFHVURJKSA-N -1 1 507.590 1.161 20 0 KDADMM CCOc1ccc([N-]S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000514388932 1066303429 /nfs/dbraw/zinc/30/34/29/1066303429.db2.gz VPQRZGBFCAPTCZ-UHFFFAOYSA-N -1 1 503.624 1.708 20 0 KDADMM O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000514390540 1066310468 /nfs/dbraw/zinc/31/04/68/1066310468.db2.gz NLJRCFOWPYLPCH-UHFFFAOYSA-N -1 1 523.633 1.769 20 0 KDADMM O=C(C(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1)N1CCOCC1 ZINC000514390776 1066309437 /nfs/dbraw/zinc/30/94/37/1066309437.db2.gz VANXBAVSMARACB-UHFFFAOYSA-N -1 1 554.547 1.649 20 0 KDADMM Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])c(C)c1 ZINC000514390789 1066309135 /nfs/dbraw/zinc/30/91/35/1066309135.db2.gz CCPFZPIFYHVJJC-UHFFFAOYSA-N -1 1 511.622 1.645 20 0 KDADMM COc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000514390813 1066309332 /nfs/dbraw/zinc/30/93/32/1066309332.db2.gz WEEAHLSRXASUNL-UHFFFAOYSA-N -1 1 525.605 1.459 20 0 KDADMM Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])CC2)cc1 ZINC000514391144 1066312010 /nfs/dbraw/zinc/31/20/10/1066312010.db2.gz HPOPEWPHOLIDHU-UHFFFAOYSA-N -1 1 523.633 1.761 20 0 KDADMM O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000514391459 1066312901 /nfs/dbraw/zinc/31/29/01/1066312901.db2.gz KEUFMXGVKBIKBN-UHFFFAOYSA-N -1 1 523.633 1.599 20 0 KDADMM CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])ccc1OC ZINC000514391697 1066311971 /nfs/dbraw/zinc/31/19/71/1066311971.db2.gz PHIWQCJITJCGRF-UHFFFAOYSA-N -1 1 527.621 1.705 20 0 KDADMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)cc1 ZINC000514391752 1066328835 /nfs/dbraw/zinc/32/88/35/1066328835.db2.gz NSCKFMYBULQCFJ-UHFFFAOYSA-N -1 1 530.603 1.029 20 0 KDADMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000514391893 1066313429 /nfs/dbraw/zinc/31/34/29/1066313429.db2.gz SCNKCYNXQXVUKD-UHFFFAOYSA-N -1 1 509.606 1.453 20 0 KDADMM Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])CC2)c1 ZINC000514391921 1066290602 /nfs/dbraw/zinc/29/06/02/1066290602.db2.gz SLQDPJXQQWUDJG-UHFFFAOYSA-N -1 1 594.712 1.282 20 0 KDADMM CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2[O-])c1 ZINC000514392258 1066312862 /nfs/dbraw/zinc/31/28/62/1066312862.db2.gz WEPBJSOHYJICSY-UHFFFAOYSA-N -1 1 540.664 1.822 20 0 KDADMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)ccc1F ZINC000514392813 1066330879 /nfs/dbraw/zinc/33/08/79/1066330879.db2.gz CXOPXACZYNWSBS-UHFFFAOYSA-N -1 1 518.567 1.078 20 0 KDADMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)cc2)cc1C ZINC000514392952 1066330369 /nfs/dbraw/zinc/33/03/69/1066330369.db2.gz INJSDBMVYKUQQG-UHFFFAOYSA-N -1 1 500.621 1.721 20 0 KDADMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1 ZINC000514393011 1066330509 /nfs/dbraw/zinc/33/05/09/1066330509.db2.gz KNMVSRVKHZEVIF-UHFFFAOYSA-N -1 1 514.604 1.247 20 0 KDADMM Cc1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000514393075 1066330447 /nfs/dbraw/zinc/33/04/47/1066330447.db2.gz MWSRESVBILDIRC-UHFFFAOYSA-N -1 1 518.567 1.078 20 0 KDADMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)cc2)c1C ZINC000514393320 1066329221 /nfs/dbraw/zinc/32/92/21/1066329221.db2.gz WRGAJLWETKGTHI-UHFFFAOYSA-N -1 1 500.621 1.721 20 0 KDADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 ZINC000514393370 1066329488 /nfs/dbraw/zinc/32/94/88/1066329488.db2.gz YEZWASBNPYAJNO-UHFFFAOYSA-N -1 1 503.003 1.696 20 0 KDADMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1 ZINC000514393390 1066335385 /nfs/dbraw/zinc/33/53/85/1066335385.db2.gz ZBOXVTJYCIPLSC-UHFFFAOYSA-N -1 1 518.567 1.078 20 0 KDADMM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3cc(S(=O)(=O)N4CCOCC4)ccc3NC[C@H]3CCCO3)ccc21 ZINC000514393841 1066334524 /nfs/dbraw/zinc/33/45/24/1066334524.db2.gz MUAQCWRGCUDYEZ-GOSISDBHSA-N -1 1 550.659 1.618 20 0 KDADMM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3cc(S(=O)(=O)N4CCOCC4)ccc3NC[C@@H]3CCCO3)ccc21 ZINC000514393842 1066334613 /nfs/dbraw/zinc/33/46/13/1066334613.db2.gz MUAQCWRGCUDYEZ-SFHVURJKSA-N -1 1 550.659 1.618 20 0 KDADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1S(=O)(=O)N(C)C ZINC000514393940 1066333930 /nfs/dbraw/zinc/33/39/30/1066333930.db2.gz CAMMRKTXCRKZOS-UHFFFAOYSA-N -1 1 503.624 1.577 20 0 KDADMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1 ZINC000514394108 1066333024 /nfs/dbraw/zinc/33/30/24/1066333024.db2.gz PQLFXIXFVLGERN-UHFFFAOYSA-N -1 1 503.625 1.751 20 0 KDADMM CCOc1ccc([N-]S(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1S(=O)(=O)N1CCCCC1 ZINC000514394911 1066336793 /nfs/dbraw/zinc/33/67/93/1066336793.db2.gz WDVXDCUYJKQSPZ-UHFFFAOYSA-N -1 1 503.624 1.708 20 0 KDADMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000514394970 1066336303 /nfs/dbraw/zinc/33/63/03/1066336303.db2.gz YGPDBDFWGKZGGH-KRWDZBQOSA-N -1 1 525.605 1.123 20 0 KDADMM O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000514394971 1066336526 /nfs/dbraw/zinc/33/65/26/1066336526.db2.gz YGPDBDFWGKZGGH-QGZVFWFLSA-N -1 1 525.605 1.123 20 0 KDADMM CC(C)NC(=O)CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1 ZINC000514401964 1066321103 /nfs/dbraw/zinc/32/11/03/1066321103.db2.gz DDGZJAXBPUFVKE-UHFFFAOYSA-N -1 1 502.593 1.541 20 0 KDADMM CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])c1 ZINC000514402636 1066324796 /nfs/dbraw/zinc/32/47/96/1066324796.db2.gz QBJKFIKVBFDALE-UHFFFAOYSA-N -1 1 538.648 1.576 20 0 KDADMM CCOc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)NC)cc2)cc1S(=O)(=O)N(CC)CC ZINC000514403397 1066325709 /nfs/dbraw/zinc/32/57/09/1066325709.db2.gz UQMKSMZGXAHHFD-UHFFFAOYSA-N -1 1 505.640 1.825 20 0 KDADMM O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000514403567 1066328315 /nfs/dbraw/zinc/32/83/15/1066328315.db2.gz NJKFDBFGWYTEGE-UHFFFAOYSA-N -1 1 539.632 1.005 20 0 KDADMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)c2)c1 ZINC000514403985 1066326695 /nfs/dbraw/zinc/32/66/95/1066326695.db2.gz VTCZVRLPGJLLSM-UHFFFAOYSA-N -1 1 514.604 1.247 20 0 KDADMM O=C(CN1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)CC1)NC1CC1 ZINC000514404066 1066327327 /nfs/dbraw/zinc/32/73/27/1066327327.db2.gz XMPGRRLLGCQKGH-UHFFFAOYSA-N -1 1 514.604 1.685 20 0 KDADMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C(=O)C(=O)N4CCOCC4)CC3)cc2)cc1C ZINC000514405139 1066328995 /nfs/dbraw/zinc/32/89/95/1066328995.db2.gz QPHNYELUKCNFPC-UHFFFAOYSA-N -1 1 514.604 1.247 20 0 KDADMM