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(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N1CCN(C(=O)c2ccco2)CC1 ZINC000514290908 1066211118 /nfs/dbraw/zinc/21/11/18/1066211118.db2.gz BAKZXKBUXSCZTA-UHFFFAOYSA-N 0 0 508.509 0.572 20 5 KCBDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1[N+](=O)[O-] ZINC000514294191 1066207138 /nfs/dbraw/zinc/20/71/38/1066207138.db2.gz XGEPJBWOOIUITG-UHFFFAOYSA-N 0 0 530.556 0.944 20 5 KCBDRN O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514294927 1066207128 /nfs/dbraw/zinc/20/71/28/1066207128.db2.gz DOOGWMKDACHZML-UHFFFAOYSA-N 0 0 524.577 0.762 20 5 KCBDRN O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514295055 1066207039 /nfs/dbraw/zinc/20/70/39/1066207039.db2.gz ICORVPFDXYGNCR-UHFFFAOYSA-N 0 0 524.577 0.762 20 5 KCBDRN O=C(CCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000514295949 1066207637 /nfs/dbraw/zinc/20/76/37/1066207637.db2.gz HCXSVJDHQQMGMZ-UHFFFAOYSA-N 0 0 579.657 0.741 20 5 KCBDRN C[C@@H](C(=O)NCC(F)(F)F)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514296555 1066208720 /nfs/dbraw/zinc/20/87/20/1066208720.db2.gz JBAWEBQSFKIGSD-AWEZNQCLSA-N 0 0 509.507 0.805 20 5 KCBDRN C[C@H](C(=O)NCC(F)(F)F)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514296559 1066208871 /nfs/dbraw/zinc/20/88/71/1066208871.db2.gz JBAWEBQSFKIGSD-CQSZACIVSA-N 0 0 509.507 0.805 20 5 KCBDRN O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000514297052 1066208276 /nfs/dbraw/zinc/20/82/76/1066208276.db2.gz WDPAPOHYPOLCLO-UHFFFAOYSA-N 0 0 524.577 0.762 20 5 KCBDRN COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000514297890 1066210010 /nfs/dbraw/zinc/21/00/10/1066210010.db2.gz WLBZKCRFLCLWGS-UHFFFAOYSA-N 0 0 526.593 0.975 20 5 KCBDRN CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1 ZINC000514300142 1066210614 /nfs/dbraw/zinc/21/06/14/1066210614.db2.gz KNFUOTSIDNWJSN-UHFFFAOYSA-N 0 0 565.630 0.594 20 5 KCBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CCC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000514300668 1066206979 /nfs/dbraw/zinc/20/69/79/1066206979.db2.gz RADWYOLMIZMFFC-UHFFFAOYSA-N 0 0 511.601 0.913 20 5 KCBDRN CC(C)CSc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1[N+](=O)[O-] ZINC000514301220 1066210418 /nfs/dbraw/zinc/21/04/18/1066210418.db2.gz WMZSFNWLIOYWHZ-UHFFFAOYSA-N 0 0 543.668 0.624 20 5 KCBDRN NC(=O)CCN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000514302261 1066212405 /nfs/dbraw/zinc/21/24/05/1066212405.db2.gz NPSBZJVRPOVGSE-UHFFFAOYSA-N 0 0 506.537 0.899 20 5 KCBDRN COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000514380064 1066215376 /nfs/dbraw/zinc/21/53/76/1066215376.db2.gz DOXBWVJICPNUIA-UHFFFAOYSA-N 0 0 526.593 0.975 20 5 KCBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 ZINC000514380287 1066214787 /nfs/dbraw/zinc/21/47/87/1066214787.db2.gz HNEMPVZHOIIFNO-UHFFFAOYSA-N 0 0 532.622 0.849 20 5 KCBDRN CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000514380306 1066215327 /nfs/dbraw/zinc/21/53/27/1066215327.db2.gz HUJHMTVQSMSIPG-UHFFFAOYSA-N 0 0 567.646 0.888 20 5 KCBDRN O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000514381096 1066212798 /nfs/dbraw/zinc/21/27/98/1066212798.db2.gz XHFHBOSSDFQRJR-UHFFFAOYSA-N 0 0 579.657 0.741 20 5 KCBDRN O=C(CSc1n[nH]c(=O)n1C[C@@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514386326 1066217811 /nfs/dbraw/zinc/21/78/11/1066217811.db2.gz KSQFUDBMCKGTNH-HNNXBMFYSA-N 0 0 512.570 0.696 20 5 KCBDRN O=C(CSc1n[nH]c(=O)n1C[C@H]1CCCO1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514386327 1066217659 /nfs/dbraw/zinc/21/76/59/1066217659.db2.gz 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/nfs/dbraw/zinc/22/29/83/1066222983.db2.gz HDUWVVFUJGMSCM-UHFFFAOYSA-N 0 0 512.566 0.967 20 5 KCBDRN COCCCNC(=O)Cn1c(=O)c(=Cc2cc(OC)c(O)cc2[N+](=O)[O-])sc1=CC(=O)C(C)(C)C ZINC000514392440 1066230404 /nfs/dbraw/zinc/23/04/04/1066230404.db2.gz XCUUVMMHSRJPBI-UHFFFAOYSA-N 0 0 507.565 0.909 20 5 KCBDRN CN(C)C(=O)[C@@H]1CCCN1C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514392651 1066230266 /nfs/dbraw/zinc/23/02/66/1066230266.db2.gz ZZZPFTDIWOMDPR-FQEVSTJZSA-N 0 0 523.612 0.911 20 5 KCBDRN CN(C)C(=O)[C@H]1CCCN1C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514392652 1066230171 /nfs/dbraw/zinc/23/01/71/1066230171.db2.gz ZZZPFTDIWOMDPR-HXUWFJFHSA-N 0 0 523.612 0.911 20 5 KCBDRN CN1CCN(S(=O)(=O)c2ccc(N3CCN([C@@H](C(N)=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000514392965 1066229553 /nfs/dbraw/zinc/22/95/53/1066229553.db2.gz JCRKALTVLBANNJ-JOCHJYFZSA-N 0 0 502.597 0.880 20 5 KCBDRN CN1CCN(S(=O)(=O)c2ccc(N3CCN([C@H](C(N)=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000514392966 1066229603 /nfs/dbraw/zinc/22/96/03/1066229603.db2.gz JCRKALTVLBANNJ-QFIPXVFZSA-N 0 0 502.597 0.880 20 5 KCBDRN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)cc1[N+](=O)[O-] ZINC000514394351 1066230456 /nfs/dbraw/zinc/23/04/56/1066230456.db2.gz UWHMECCMLSZNIU-UHFFFAOYSA-N 0 0 510.550 0.818 20 5 KCBDRN O=C(c1sccc1S(=O)(=O)N1CCOCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000514394644 1066230800 /nfs/dbraw/zinc/23/08/00/1066230800.db2.gz QGFZRQHACPKLDA-UHFFFAOYSA-N 0 0 530.606 0.824 20 5 KCBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)NCCCN3CCCC3=O)CC2)c([N+](=O)[O-])c1 ZINC000514401300 1066225067 /nfs/dbraw/zinc/22/50/67/1066225067.db2.gz SIHIYCMYEPWXPD-UHFFFAOYSA-N 0 0 524.644 0.876 20 5 KCBDRN CCCCN(C(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000514401315 1066224941 /nfs/dbraw/zinc/22/49/41/1066224941.db2.gz SYAJDTYYCRZVSO-GOSISDBHSA-N 0 0 502.615 0.717 20 5 KCBDRN 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