smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1 ZINC000514291022 1066224153 /nfs/dbraw/zinc/22/41/53/1066224153.db2.gz BCTVQVBONMDXSE-UHFFFAOYSA-N 0 0 553.663 1.561 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)Cn3c(=O)cnc4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000514291123 1066253256 /nfs/dbraw/zinc/25/32/56/1066253256.db2.gz CFZYPGXNYXYBQY-UHFFFAOYSA-N 0 0 528.591 1.684 20 5 KDBDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1[N+](=O)[O-] ZINC000514291214 1066254100 /nfs/dbraw/zinc/25/41/00/1066254100.db2.gz BAJHAUZPQDYOBH-UHFFFAOYSA-N 0 0 512.566 1.000 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)c([N+](=O)[O-])c1 ZINC000514291426 1066255448 /nfs/dbraw/zinc/25/54/48/1066255448.db2.gz DKBFCEHHNHVCNV-UHFFFAOYSA-N 0 0 564.665 1.775 20 5 KDBDRN 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C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])C2=O ZINC000514389072 1066303213 /nfs/dbraw/zinc/30/32/13/1066303213.db2.gz YCLYJZRQGMLOTK-RCDICMHDSA-N 0 0 509.585 1.663 20 5 KDBDRN CS(=O)(=O)N1CCN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2[N+](=O)[O-])CC1 ZINC000514389157 1066302355 /nfs/dbraw/zinc/30/23/55/1066302355.db2.gz APIKSBFZWSSRSG-UHFFFAOYSA-N 0 0 537.620 1.713 20 5 KDBDRN CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000514389188 1066302785 /nfs/dbraw/zinc/30/27/85/1066302785.db2.gz BOKHXSRLNWGTNT-IBGZPJMESA-N 0 0 530.632 1.860 20 5 KDBDRN CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000514389189 1066302693 /nfs/dbraw/zinc/30/26/93/1066302693.db2.gz BOKHXSRLNWGTNT-LJQANCHMSA-N 0 0 530.632 1.860 20 5 KDBDRN O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCNc1ccccc1[N+](=O)[O-] ZINC000514389516 1066307863 /nfs/dbraw/zinc/30/78/63/1066307863.db2.gz IAEYKHHLILXXJM-UHFFFAOYSA-N 0 0 503.537 1.906 20 5 KDBDRN COc1cc(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])cc1OC ZINC000514389528 1066308029 /nfs/dbraw/zinc/30/80/29/1066308029.db2.gz IQFRSPSDFCCEMV-UHFFFAOYSA-N 0 0 548.618 1.892 20 5 KDBDRN Cc1ccc(NS(=O)(=O)c2ccc(N3CCN(C(=O)C(=O)N4CCOCC4)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000514389799 1066308064 /nfs/dbraw/zinc/30/80/64/1066308064.db2.gz NALFTVYUBIEHRQ-UHFFFAOYSA-N 0 0 531.591 1.520 20 5 KDBDRN CS(=O)(=O)c1ccc(NCCNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c1 ZINC000514389917 1066307311 /nfs/dbraw/zinc/30/73/11/1066307311.db2.gz RJANNDIVTZKXGX-UHFFFAOYSA-N 0 0 524.621 1.944 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)CC1 ZINC000514390155 1066306922 /nfs/dbraw/zinc/30/69/22/1066306922.db2.gz ZMZZSZFRDIPUBJ-UHFFFAOYSA-N 0 0 560.658 1.718 20 5 KDBDRN O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514390594 1066310317 /nfs/dbraw/zinc/31/03/17/1066310317.db2.gz QBDCEYXKHGPPMY-KRWDZBQOSA-N 0 0 514.626 1.289 20 5 KDBDRN O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1 ZINC000514390595 1066310872 /nfs/dbraw/zinc/31/08/72/1066310872.db2.gz QBDCEYXKHGPPMY-QGZVFWFLSA-N 0 0 514.626 1.289 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000514390596 1066310968 /nfs/dbraw/zinc/31/09/68/1066310968.db2.gz QCWNRDYXQOTPQX-UHFFFAOYSA-N 0 0 558.617 1.780 20 5 KDBDRN O=C(CCN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514390932 1066308823 /nfs/dbraw/zinc/30/88/23/1066308823.db2.gz CFMXTJZPSYYGOX-UHFFFAOYSA-N 0 0 551.647 1.714 20 5 KDBDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C(C)C)cc3)CC2)cc1[N+](=O)[O-] ZINC000514391308 1066311517 /nfs/dbraw/zinc/31/15/17/1066311517.db2.gz GMOASHXQBGWFIM-UHFFFAOYSA-N 0 0 540.620 1.779 20 5 KDBDRN CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000514391353 1066311402 /nfs/dbraw/zinc/31/14/02/1066311402.db2.gz HSYJLCKNPWMUFL-UHFFFAOYSA-N 0 0 510.594 1.770 20 5 KDBDRN COc1cc(C=c2sc(=CC(=O)C(C)(C)C)n(CC(=O)NC3CCCC3)c2=O)c([N+](=O)[O-])cc1O ZINC000514391488 1066312429 /nfs/dbraw/zinc/31/24/29/1066312429.db2.gz LMHQIRHQNHZEIQ-UHFFFAOYSA-N 0 0 503.577 1.816 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1 ZINC000514391515 1066312519 /nfs/dbraw/zinc/31/25/19/1066312519.db2.gz KEUUEFQSGYHYBB-KRWDZBQOSA-N 0 0 507.613 1.115 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1 ZINC000514391520 1066312607 /nfs/dbraw/zinc/31/26/07/1066312607.db2.gz KEUUEFQSGYHYBB-QGZVFWFLSA-N 0 0 507.613 1.115 20 5 KDBDRN NS(=O)(=O)c1ccc(NCCC(=O)N2CCN(CCOc3ccccc3Cl)CC2)c([N+](=O)[O-])c1 ZINC000514391540 1066312447 /nfs/dbraw/zinc/31/24/47/1066312447.db2.gz KZTDUXVAWJARRC-UHFFFAOYSA-N 0 0 511.988 1.921 20 5 KDBDRN CC(C)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(Cc3cn4ccccc4n3)CC2)cc1[N+](=O)[O-] ZINC000514392166 1066312974 /nfs/dbraw/zinc/31/29/74/1066312974.db2.gz RRQRVWKRNNVQKH-UHFFFAOYSA-N 0 0 515.596 1.686 20 5 KDBDRN O=C(CCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000514392526 1066331863 /nfs/dbraw/zinc/33/18/63/1066331863.db2.gz XFLZAUHANJQSRC-UHFFFAOYSA-N 0 0 551.647 1.714 20 5 KDBDRN O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000514392746 1066331047 /nfs/dbraw/zinc/33/10/47/1066331047.db2.gz ALZXESHCOBMCQQ-UHFFFAOYSA-N 0 0 518.574 1.993 20 5 KDBDRN O=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514392990 1066330323 /nfs/dbraw/zinc/33/03/23/1066330323.db2.gz JUJJAYYCHDOJSI-UHFFFAOYSA-N 0 0 528.634 1.978 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(N3CCOCC3)nc2)CC1 ZINC000514393008 1066330467 /nfs/dbraw/zinc/33/04/67/1066330467.db2.gz KHYPELYDXLXFRO-UHFFFAOYSA-N 0 0 503.581 1.852 20 5 KDBDRN CCN(CC)C(=O)CN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])CC2)CC1 ZINC000514393050 1066330525 /nfs/dbraw/zinc/33/05/25/1066330525.db2.gz LZIIQULNUZQCPO-UHFFFAOYSA-N 0 0 578.736 1.998 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1 ZINC000514393194 1066330093 /nfs/dbraw/zinc/33/00/93/1066330093.db2.gz QRKFZNDMCAXMKW-UHFFFAOYSA-N 0 0 508.578 1.590 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)c([N+](=O)[O-])c1 ZINC000514393232 1066329923 /nfs/dbraw/zinc/32/99/23/1066329923.db2.gz SZVGQYZCYRVKQD-UHFFFAOYSA-N 0 0 525.584 1.375 20 5 KDBDRN Cc1csc(CNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)n1 ZINC000514393319 1066329355 /nfs/dbraw/zinc/32/93/55/1066329355.db2.gz WRDOVKLHXNLHQT-UHFFFAOYSA-N 0 0 509.610 1.913 20 5 KDBDRN CC(C)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000514393692 1066335063 /nfs/dbraw/zinc/33/50/63/1066335063.db2.gz JGERWPUJZZBQCK-UHFFFAOYSA-N 0 0 532.623 1.154 20 5 KDBDRN COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 ZINC000514394017 1066333418 /nfs/dbraw/zinc/33/34/18/1066333418.db2.gz FQVSEIRTRGTUOU-UHFFFAOYSA-N 0 0 517.564 1.965 20 5 KDBDRN CC(C)Nc1ccc(S(=O)(=O)NCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000514394028 1066333453 /nfs/dbraw/zinc/33/34/53/1066333453.db2.gz GEPJLEKNWHUVPU-UHFFFAOYSA-N 0 0 518.596 1.476 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)CC2)c([N+](=O)[O-])c1 ZINC000514394115 1066333205 /nfs/dbraw/zinc/33/32/05/1066333205.db2.gz PSQOJYKPGOMKDZ-UHFFFAOYSA-N 0 0 551.647 1.655 20 5 KDBDRN NS(=O)(=O)c1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)c([N+](=O)[O-])c1 ZINC000514394432 1066338395 /nfs/dbraw/zinc/33/83/95/1066338395.db2.gz NEIBRHXWGLFZKY-UHFFFAOYSA-N 0 0 524.577 1.385 20 5 KDBDRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 ZINC000514394975 1066336622 /nfs/dbraw/zinc/33/66/22/1066336622.db2.gz YTUGTBBUXDOKCM-UHFFFAOYSA-N 0 0 528.584 1.407 20 5 KDBDRN C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000514395141 1066336072 /nfs/dbraw/zinc/33/60/72/1066336072.db2.gz DDLBHMORDCYNBJ-FQEVSTJZSA-N 0 0 531.635 1.438 20 5 KDBDRN C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000514395142 1066335984 /nfs/dbraw/zinc/33/59/84/1066335984.db2.gz DDLBHMORDCYNBJ-HXUWFJFHSA-N 0 0 531.635 1.438 20 5 KDBDRN Cc1ccc(NS(=O)(=O)c2ccc(NCC(=O)NCCC(=O)N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000514395845 1066338974 /nfs/dbraw/zinc/33/89/74/1066338974.db2.gz VNHRLODGFHJIGZ-UHFFFAOYSA-N 0 0 519.580 1.789 20 5 KDBDRN CCN(CC(=O)NCc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514400803 1066319547 /nfs/dbraw/zinc/31/95/47/1066319547.db2.gz ATAPVTGGTBEJSO-UHFFFAOYSA-N 0 0 509.610 1.128 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)CC2)c([N+](=O)[O-])c1 ZINC000514400810 1066319514 /nfs/dbraw/zinc/31/95/14/1066319514.db2.gz BAUUYBNKOVXNJM-UHFFFAOYSA-N 0 0 584.655 1.346 20 5 KDBDRN O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(CN2CCOCC2)cc1 ZINC000514400830 1066319347 /nfs/dbraw/zinc/31/93/47/1066319347.db2.gz BPCQJKQCZVBPKV-UHFFFAOYSA-N 0 0 503.581 1.372 20 5 KDBDRN CCN(CC(=O)NCc1cccs1)C(=O)CN1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 ZINC000514400959 1066319370 /nfs/dbraw/zinc/31/93/70/1066319370.db2.gz GTANLAVAODPMAW-UHFFFAOYSA-N 0 0 539.636 1.136 20 5 KDBDRN C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000514401001 1066318919 /nfs/dbraw/zinc/31/89/19/1066318919.db2.gz IFNPAAKGQHHHKX-AWEZNQCLSA-N 0 0 531.012 1.667 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)CC1 ZINC000514401087 1066318680 /nfs/dbraw/zinc/31/86/80/1066318680.db2.gz LPANMPUUAQEHCZ-HNNXBMFYSA-N 0 0 510.594 1.829 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)CC1 ZINC000514401088 1066318413 /nfs/dbraw/zinc/31/84/13/1066318413.db2.gz LPANMPUUAQEHCZ-OAHLLOKOSA-N 0 0 510.594 1.829 20 5 KDBDRN O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514401106 1066318492 /nfs/dbraw/zinc/31/84/92/1066318492.db2.gz MKGQHUWFCLIBAC-KRWDZBQOSA-N 0 0 540.595 1.668 20 5 KDBDRN O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514401107 1066318637 /nfs/dbraw/zinc/31/86/37/1066318637.db2.gz MKGQHUWFCLIBAC-QGZVFWFLSA-N 0 0 540.595 1.668 20 5 KDBDRN CCCN(CC(=O)Nc1ccccc1OC)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514401273 1066317157 /nfs/dbraw/zinc/31/71/57/1066317157.db2.gz REMMATNADHOLRX-UHFFFAOYSA-N 0 0 533.607 1.787 20 5 KDBDRN Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)C(C)C)cc1 ZINC000514401305 1066317536 /nfs/dbraw/zinc/31/75/36/1066317536.db2.gz SKZFUONTFYSYCI-QFIPXVFZSA-N 0 0 538.648 1.958 20 5 KDBDRN O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(CN2CCOCC2)cc1 ZINC000514401346 1066317173 /nfs/dbraw/zinc/31/71/73/1066317173.db2.gz UVVZCKHVZRPILC-UHFFFAOYSA-N 0 0 503.581 1.372 20 5 KDBDRN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)CC1 ZINC000514401614 1066322472 /nfs/dbraw/zinc/32/24/72/1066322472.db2.gz AAOVSFKLGZUXQO-UHFFFAOYSA-N 0 0 514.520 1.195 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1 ZINC000514401870 1066321613 /nfs/dbraw/zinc/32/16/13/1066321613.db2.gz ACAQBNJPSXRMEJ-IBGZPJMESA-N 0 0 567.690 1.949 20 5 KDBDRN O=C(CN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1)Nc1ccccc1C(F)(F)F ZINC000514401920 1066321437 /nfs/dbraw/zinc/32/14/37/1066321437.db2.gz BRRHQBIQKLETBD-UHFFFAOYSA-N 0 0 598.604 1.703 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CC[C@H](C(F)(F)F)NC3=O)CC2)c([N+](=O)[O-])c1 ZINC000514402064 1066321236 /nfs/dbraw/zinc/32/12/36/1066321236.db2.gz LKRRWPFAUGMYMP-CRAIPNDOSA-N 0 0 535.545 1.731 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@H](C(F)(F)F)NC3=O)CC2)c([N+](=O)[O-])c1 ZINC000514402065 1066321045 /nfs/dbraw/zinc/32/10/45/1066321045.db2.gz LKRRWPFAUGMYMP-MAUKXSAKSA-N 0 0 535.545 1.731 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H]3CC[C@@H](C(F)(F)F)NC3=O)CC2)c([N+](=O)[O-])c1 ZINC000514402066 1066320945 /nfs/dbraw/zinc/32/09/45/1066320945.db2.gz LKRRWPFAUGMYMP-QAPCUYQASA-N 0 0 535.545 1.731 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)[C@H]3CC[C@@H](C(F)(F)F)NC3=O)CC2)c([N+](=O)[O-])c1 ZINC000514402067 1066320213 /nfs/dbraw/zinc/32/02/13/1066320213.db2.gz LKRRWPFAUGMYMP-YJBOKZPZSA-N 0 0 535.545 1.731 20 5 KDBDRN O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1 ZINC000514402085 1066320537 /nfs/dbraw/zinc/32/05/37/1066320537.db2.gz FAHYWDUZZVBSSP-UHFFFAOYSA-N 0 0 544.633 1.075 20 5 KDBDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)c4ccoc4)CC3)CC2)cc1[N+](=O)[O-] ZINC000514402222 1066320293 /nfs/dbraw/zinc/32/02/93/1066320293.db2.gz LWFIETMHVYLBLG-UHFFFAOYSA-N 0 0 506.537 1.582 20 5 KDBDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](CCSC)NC(=O)c3ccco3)CC2)cc1[N+](=O)[O-] ZINC000514402454 1066325515 /nfs/dbraw/zinc/32/55/15/1066325515.db2.gz JHLKIGCMJMIGIY-INIZCTEOSA-N 0 0 526.593 1.581 20 5 KDBDRN COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](CCSC)NC(=O)c3ccco3)CC2)cc1[N+](=O)[O-] ZINC000514402455 1066325356 /nfs/dbraw/zinc/32/53/56/1066325356.db2.gz JHLKIGCMJMIGIY-MRXNPFEDSA-N 0 0 526.593 1.581 20 5 KDBDRN COCCNC(=O)CN1CCN(C(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)CC1 ZINC000514402503 1066325403 /nfs/dbraw/zinc/32/54/03/1066325403.db2.gz AQQILAFKWMXADA-UHFFFAOYSA-N 0 0 501.506 1.737 20 5 KDBDRN CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514402520 1066324930 /nfs/dbraw/zinc/32/49/30/1066324930.db2.gz BFFIIYAPLVESFG-IBGZPJMESA-N 0 0 560.651 1.667 20 5 KDBDRN CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000514402521 1066325304 /nfs/dbraw/zinc/32/53/04/1066325304.db2.gz BFFIIYAPLVESFG-LJQANCHMSA-N 0 0 560.651 1.667 20 5 KDBDRN Cc1nn(C)c(C)c1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000514402737 1066324255 /nfs/dbraw/zinc/32/42/55/1066324255.db2.gz LTGDCCZJOGCUIT-UHFFFAOYSA-N 0 0 506.585 1.821 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCN(CC(=O)NC(C)C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000514402797 1066323841 /nfs/dbraw/zinc/32/38/41/1066323841.db2.gz DSWWFEBUVBQKGV-UHFFFAOYSA-N 0 0 552.698 1.511 20 5 KDBDRN CCc1ccc(S(=O)(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 ZINC000514402834 1066323783 /nfs/dbraw/zinc/32/37/83/1066323783.db2.gz FVIZBHPPSNCLMV-UHFFFAOYSA-N 0 0 524.621 1.689 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)CN3C(=O)c4ccc(C)cc4C3=O)CC2)c([N+](=O)[O-])c1 ZINC000514403389 1066325552 /nfs/dbraw/zinc/32/55/52/1066325552.db2.gz ULCQUMRWLUNYSW-UHFFFAOYSA-N 0 0 543.602 1.879 20 5 KDBDRN O=C(CN1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCCCC1 ZINC000514403736 1066327787 /nfs/dbraw/zinc/32/77/87/1066327787.db2.gz OXIAEGWUFHVIIN-NRFANRHFSA-N 0 0 507.613 1.295 20 5 KDBDRN O=C(CN1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCCCC1 ZINC000514403737 1066328048 /nfs/dbraw/zinc/32/80/48/1066328048.db2.gz OXIAEGWUFHVIIN-OAQYLSRUSA-N 0 0 507.613 1.295 20 5 KDBDRN O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514403836 1066327462 /nfs/dbraw/zinc/32/74/62/1066327462.db2.gz RLMAANGCWCEVGV-IBGZPJMESA-N 0 0 538.604 1.199 20 5 KDBDRN O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000514403837 1066327297 /nfs/dbraw/zinc/32/72/97/1066327297.db2.gz RLMAANGCWCEVGV-LJQANCHMSA-N 0 0 538.604 1.199 20 5 KDBDRN CC(C)Nc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1[N+](=O)[O-] ZINC000514403911 1066327746 /nfs/dbraw/zinc/32/77/46/1066327746.db2.gz SWZYJXXGWNOZIM-UHFFFAOYSA-N 0 0 511.582 1.872 20 5 KDBDRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Sc1ccc(S(=O)(=O)N2CCCC2)cn1 ZINC000514404006 1066326858 /nfs/dbraw/zinc/32/68/58/1066326858.db2.gz VZNHGTLSLJJDKH-UHFFFAOYSA-N 0 0 514.607 1.946 20 5 KDBDRN CN1CCN(S(=O)(=O)c2ccc(N3CCC(NS(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000514404090 1066327445 /nfs/dbraw/zinc/32/74/45/1066327445.db2.gz YHAIOYWGDMCYAL-UHFFFAOYSA-N 0 0 523.637 1.478 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(C(=O)OC)cc3)CC2)c([N+](=O)[O-])c1 ZINC000514404289 1066326131 /nfs/dbraw/zinc/32/61/31/1066326131.db2.gz AZVQRUGGWZBJRN-UHFFFAOYSA-N 0 0 540.620 1.923 20 5 KDBDRN Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000514404412 1066341594 /nfs/dbraw/zinc/34/15/94/1066341594.db2.gz GMQVNBPSAQDUEI-UHFFFAOYSA-N 0 0 538.604 1.071 20 5 KDBDRN CCN(CC)S(=O)(=O)c1ccc(N2CCC(C(=O)N3CCC4(CC3)NC(=O)NC4=O)CC2)c([N+](=O)[O-])c1 ZINC000514404428 1066341443 /nfs/dbraw/zinc/34/14/43/1066341443.db2.gz HAQGXFFVIDSABL-UHFFFAOYSA-N 0 0 536.611 1.042 20 5 KDBDRN CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-] ZINC000514404693 1066340891 /nfs/dbraw/zinc/34/08/91/1066340891.db2.gz IVCLZSOEYNSTHD-UHFFFAOYSA-N 0 0 519.580 1.482 20 5 KDBDRN CCCNC(=O)CSc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)s1 ZINC000514404750 1066341153 /nfs/dbraw/zinc/34/11/53/1066341153.db2.gz LLBSVKZAXZGWOY-UHFFFAOYSA-N 0 0 560.705 1.690 20 5 KDBDRN CCOC(=O)C=c1sc(=Cc2ccc(OCCn3c(C)ncc3[N+](=O)[O-])c(OCC)c2)c(=O)n1CC(=O)N(CC)CC ZINC000514404765 1066341123 /nfs/dbraw/zinc/34/11/23/1066341123.db2.gz MALIFRYRJRYCCF-UHFFFAOYSA-N 0 0 601.682 1.841 20 5 KDBDRN O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1 ZINC000514405815 1066341894 /nfs/dbraw/zinc/34/18/94/1066341894.db2.gz ZYCVPCBZYZCIRT-UHFFFAOYSA-N 0 0 504.565 1.339 20 5 KDBDRN