smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C(=O)OC)c(=O)c4ccc(c1=O)c2c34 ZINC000000828303 551545829 /nfs/dbraw/zinc/54/58/29/551545829.db2.gz VOKDUQWJIWEZTB-UHFFFAOYSA-N 0 0 534.480 2.617 40 5 KFBBRN COc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2cc1OC ZINC000000918978 551573317 /nfs/dbraw/zinc/57/33/17/551573317.db2.gz STVOESJGQPFJSH-QGZVFWFLSA-N 0 0 503.533 2.823 40 5 KFBBRN COc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2cc1OC ZINC000000918981 551573313 /nfs/dbraw/zinc/57/33/13/551573313.db2.gz STVOESJGQPFJSH-KRWDZBQOSA-N 0 0 503.533 2.823 40 5 KFBBRN O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)S(=O)(=O)c1ccccc1[N+](=O)[O-])OCCO3 ZINC000001222159 551628121 /nfs/dbraw/zinc/62/81/21/551628121.db2.gz ZGVBHOSPVRTZOK-QGZVFWFLSA-N 0 0 501.517 2.577 40 5 KFBBRN COC(=O)C(O)=C(C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O ZINC000001627901 551686751 /nfs/dbraw/zinc/68/67/51/551686751.db2.gz CAYVAIDUPQWMTE-CQSZACIVSA-N 0 0 541.687 2.825 40 5 KFBBRN O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(NC3=NCCN3)cc2)c([N+](=O)[O-])c1 ZINC000001694064 551689685 /nfs/dbraw/zinc/68/96/85/551689685.db2.gz MHFMNXJOPPOQBO-UHFFFAOYSA-N 0 0 527.545 2.842 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002060537 551742130 /nfs/dbraw/zinc/74/21/30/551742130.db2.gz SORSKYVQARPXFP-WLJFKGHSSA-N 0 0 507.524 2.632 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002060539 551742156 /nfs/dbraw/zinc/74/21/56/551742156.db2.gz SORSKYVQARPXFP-VLOXRPPESA-N 0 0 507.524 2.632 40 5 KFBBRN CCOC(=O)C(Cl)(Cc1cc(CC(Cl)(C(=O)OCC)C(=O)OCC)c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC ZINC000004265811 552454636 /nfs/dbraw/zinc/45/46/36/552454636.db2.gz IOKLYKHMLAEHHE-UHFFFAOYSA-N 0 0 581.358 2.796 40 5 KFBBRN CC(=O)O[C@@H]1CO[C@H](c2ccccc2[N+](=O)[O-])O[C@@H]1[C@H]1O[C@@H](c2ccccc2[N+](=O)[O-])OC[C@H]1OC(C)=O ZINC000004353260 552458224 /nfs/dbraw/zinc/45/82/24/552458224.db2.gz IPGDNDWRRZVKJI-PPOWDTIZSA-N 0 0 532.458 2.895 40 5 KFBBRN CC(=O)O[C@@H]1CO[C@H](c2ccccc2[N+](=O)[O-])O[C@@H]1[C@H]1O[C@@H](c2ccccc2[N+](=O)[O-])OC[C@@H]1OC(C)=O ZINC000004353261 552458228 /nfs/dbraw/zinc/45/82/28/552458228.db2.gz IPGDNDWRRZVKJI-ZYODCECPSA-N 0 0 532.458 2.895 40 5 KFBBRN CC(=O)O[C@@H]1CO[C@@H](c2ccccc2[N+](=O)[O-])O[C@@H]1[C@H]1O[C@@H](c2ccccc2[N+](=O)[O-])OC[C@H]1OC(C)=O ZINC000004353262 552458208 /nfs/dbraw/zinc/45/82/08/552458208.db2.gz IPGDNDWRRZVKJI-VXAMWORUSA-N 0 0 532.458 2.895 40 5 KFBBRN CC(=O)O[C@@H]1CO[C@H](c2ccccc2[N+](=O)[O-])O[C@@H]1[C@H]1O[C@H](c2ccccc2[N+](=O)[O-])OC[C@@H]1OC(C)=O ZINC000004353263 552458218 /nfs/dbraw/zinc/45/82/18/552458218.db2.gz IPGDNDWRRZVKJI-MWIVGIEESA-N 0 0 532.458 2.895 40 5 KFBBRN COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(C[C@@H](C)O)c(c(c1C[C@@H](C)O)c24)c65)OCO3 ZINC000004536350 552464135 /nfs/dbraw/zinc/46/41/35/552464135.db2.gz MXLWQNCWIIZUQT-GHMZBOCLSA-N 0 0 534.517 2.899 40 5 KFBBRN COc1c2c(cc3c1[C@H]([C@H]1OC(=O)c4c1c([N+](=O)[O-])c(OC)c(OC)c4[N+](=O)[O-])N(C)CC3)OCO2 ZINC000004805047 552487583 /nfs/dbraw/zinc/48/75/83/552487583.db2.gz GKBIQXFRLNCSPW-KDOFPFPSSA-N 0 0 503.420 2.698 40 5 KFBBRN COc1c2c(cc3c1[C@@H]([C@H]1OC(=O)c4c1c([N+](=O)[O-])c(OC)c(OC)c4[N+](=O)[O-])N(C)CC3)OCO2 ZINC000004805048 552487533 /nfs/dbraw/zinc/48/75/33/552487533.db2.gz GKBIQXFRLNCSPW-KSSFIOAISA-N 0 0 503.420 2.698 40 5 KFBBRN O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004921534 552489777 /nfs/dbraw/zinc/48/97/77/552489777.db2.gz MRWCZWASOUTDDT-GUDVDZBRSA-N 0 0 594.411 2.742 40 5 KFBBRN O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004921537 552489827 /nfs/dbraw/zinc/48/98/27/552489827.db2.gz MRWCZWASOUTDDT-CEXWTWQISA-N 0 0 594.411 2.742 40 5 KFBBRN O=C(OC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004921538 552489769 /nfs/dbraw/zinc/48/97/69/552489769.db2.gz MRWCZWASOUTDDT-IPMKNSEASA-N 0 0 594.411 2.742 40 5 KFBBRN O=C(OC[C@@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 ZINC000004921543 552489881 /nfs/dbraw/zinc/48/98/81/552489881.db2.gz MRWCZWASOUTDDT-GBESFXJTSA-N 0 0 594.411 2.742 40 5 KFBBRN CCCCOC(=O)CNC(=O)c1ccc(C)c2oc3c(C)c(=O)c(N)c(C(=O)NCC(=O)OCCCC)c-3nc12 ZINC000005049490 552492716 /nfs/dbraw/zinc/49/27/16/552492716.db2.gz KNGJYJSYAUOKEH-UHFFFAOYSA-N 0 0 554.600 2.638 40 5 KFBBRN O=C(NC(=S)Nc1ncc([N+](=O)[O-])s1)c1ccccc1C(=O)NC(=S)Nc1ncc([N+](=O)[O-])s1 ZINC000005851935 552511159 /nfs/dbraw/zinc/51/11/59/552511159.db2.gz PQUQHKQNWWVHAA-UHFFFAOYSA-N 0 0 538.574 2.670 40 5 KFBBRN CC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000006014969 552519337 /nfs/dbraw/zinc/51/93/37/552519337.db2.gz HLSAOZOCGWFKIZ-HSZRJFAPSA-N 0 0 532.561 2.818 40 5 KFBBRN CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000006015066 552519535 /nfs/dbraw/zinc/51/95/35/552519535.db2.gz HLSAOZOCGWFKIZ-QHCPKHFHSA-N 0 0 532.561 2.818 40 5 KFBBRN COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 ZINC000006176827 552559240 /nfs/dbraw/zinc/55/92/40/552559240.db2.gz SMMCEHNIQPRMOX-DHLKQENFSA-N 0 0 546.588 2.522 40 5 KFBBRN COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 ZINC000006176833 552559291 /nfs/dbraw/zinc/55/92/91/552559291.db2.gz SMMCEHNIQPRMOX-RDGATRHJSA-N 0 0 546.588 2.522 40 5 KFBBRN COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 ZINC000006176871 552559186 /nfs/dbraw/zinc/55/91/86/552559186.db2.gz SMMCEHNIQPRMOX-WIOPSUGQSA-N 0 0 546.588 2.522 40 5 KFBBRN COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 ZINC000006176880 552559293 /nfs/dbraw/zinc/55/92/93/552559293.db2.gz SMMCEHNIQPRMOX-RCZVLFRGSA-N 0 0 546.588 2.522 40 5 KFBBRN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 ZINC000006281651 193880579 /nfs/dbraw/zinc/88/05/79/193880579.db2.gz RKZPXMXORNROOW-DHLKQENFSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 ZINC000006281680 552577373 /nfs/dbraw/zinc/57/73/73/552577373.db2.gz RKZPXMXORNROOW-RDGATRHJSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 ZINC000006281879 552577343 /nfs/dbraw/zinc/57/73/43/552577343.db2.gz RKZPXMXORNROOW-WIOPSUGQSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 ZINC000006281895 552577358 /nfs/dbraw/zinc/57/73/58/552577358.db2.gz RKZPXMXORNROOW-RCZVLFRGSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12 ZINC000006443686 552585727 /nfs/dbraw/zinc/58/57/27/552585727.db2.gz HTVRGDOQWTYOKH-DHLKQENFSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12 ZINC000006443704 552585744 /nfs/dbraw/zinc/58/57/44/552585744.db2.gz HTVRGDOQWTYOKH-RDGATRHJSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12 ZINC000006443836 552586082 /nfs/dbraw/zinc/58/60/82/552586082.db2.gz HTVRGDOQWTYOKH-WIOPSUGQSA-N 0 0 530.589 2.822 40 5 KFBBRN Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12 ZINC000006443855 552586105 /nfs/dbraw/zinc/58/61/05/552586105.db2.gz HTVRGDOQWTYOKH-RCZVLFRGSA-N 0 0 530.589 2.822 40 5 KFBBRN O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccccc1[N+](=O)[O-])OCCO3 ZINC000006446152 552588634 /nfs/dbraw/zinc/58/86/34/552588634.db2.gz ZGVBHOSPVRTZOK-KRWDZBQOSA-N 0 0 501.517 2.577 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000006487643 552594354 /nfs/dbraw/zinc/59/43/54/552594354.db2.gz SMEIUHFNFXMOQN-SEXPAEGTSA-N 0 0 569.592 2.741 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccs1 ZINC000006487659 552594325 /nfs/dbraw/zinc/59/43/25/552594325.db2.gz JNTFBQIKYNKUDM-ACEGTKJHSA-N 0 0 515.569 2.785 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000006487663 552594302 /nfs/dbraw/zinc/59/43/02/552594302.db2.gz SMEIUHFNFXMOQN-XOBACGFXSA-N 0 0 569.592 2.741 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccs1 ZINC000006487675 552594308 /nfs/dbraw/zinc/59/43/08/552594308.db2.gz JNTFBQIKYNKUDM-CYEGBWLXSA-N 0 0 515.569 2.785 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000006488906 1059782853 /nfs/dbraw/zinc/78/28/53/1059782853.db2.gz VIEHOKZRIBLSAW-FNUHDPNESA-N 0 0 509.540 2.724 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000006488910 1059783027 /nfs/dbraw/zinc/78/30/27/1059783027.db2.gz VIEHOKZRIBLSAW-PZDOZLBDSA-N 0 0 509.540 2.724 40 5 KFBBRN COCCCn1c(=O)c2cc(Br)c3c(=O)n(CCCOC)c(=O)c4cc(Br)c(c1=O)c2c43 ZINC000006904382 552976624 /nfs/dbraw/zinc/97/66/24/552976624.db2.gz RLOUYKOZFPGFMR-UHFFFAOYSA-N 0 0 568.218 2.664 40 5 KFBBRN NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)cc1 ZINC000008792390 553147693 /nfs/dbraw/zinc/14/76/93/553147693.db2.gz FQADDSDGUMYTAJ-UHFFFAOYSA-N 0 0 512.547 2.935 40 5 biogenic KFBBRN O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000008835392 553161935 /nfs/dbraw/zinc/16/19/35/553161935.db2.gz RFGAMTZSPUCCJR-UHFFFAOYSA-N 0 0 513.317 2.558 40 5 KFBBRN C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000008896679 553178839 /nfs/dbraw/zinc/17/88/39/553178839.db2.gz DQMSRLFSQIMNHA-GFCCVEGCSA-N 0 0 503.606 2.843 40 5 KFBBRN C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 ZINC000008896688 553178735 /nfs/dbraw/zinc/17/87/35/553178735.db2.gz DQMSRLFSQIMNHA-LBPRGKRZSA-N 0 0 503.606 2.843 40 5 KFBBRN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1 ZINC000010041072 553326657 /nfs/dbraw/zinc/32/66/57/553326657.db2.gz OOKLYQHIEZDCRJ-UHFFFAOYSA-N 0 0 513.528 2.833 40 5 KFBBRN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000010041278 553326847 /nfs/dbraw/zinc/32/68/47/553326847.db2.gz HSIUNJZIKPFFQW-UHFFFAOYSA-N 0 0 513.528 2.833 40 5 KFBBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O ZINC000010332266 553334162 /nfs/dbraw/zinc/33/41/62/553334162.db2.gz GFWKEGNHVLVRPB-UHFFFAOYSA-N 0 0 524.621 2.873 40 5 KFBBRN COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)cc1 ZINC000010935926 553338386 /nfs/dbraw/zinc/33/83/86/553338386.db2.gz JKKZPGBLFZSSEY-UHFFFAOYSA-N 0 0 504.956 2.975 40 5 KFBBRN Cc1nc(N(CC(=O)O[C@H]2C[C@H](C)CC[C@@H]2C(C)C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2N)c(C)n1N ZINC000012523669 553383140 /nfs/dbraw/zinc/38/31/40/553383140.db2.gz KURLUAIWVHFAEK-DJKXOVBDSA-N 0 0 522.628 2.903 40 5 KFBBRN Cc1nc(N(CC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)S(=O)(=O)c2cc([N+](=O)[O-])ccc2N)c(C)n1N ZINC000012523671 553383179 /nfs/dbraw/zinc/38/31/79/553383179.db2.gz KURLUAIWVHFAEK-QMIHWGKISA-N 0 0 522.628 2.903 40 5 KFBBRN CCOC(=O)/C=c1\s/c(=C\c2cccc(Cl)c2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000013017497 553433049 /nfs/dbraw/zinc/43/30/49/553433049.db2.gz ZJPPLTKLUANSHO-ZNZOEAELSA-N 0 0 502.932 2.559 40 5 KFBBRN O=c1c2ccc3c4c(ccc(c24)c(=O)n1-c1ccccc1[N+](=O)[O-])c(=O)n(-c1ccccc1[N+](=O)[O-])c3=O ZINC000013563399 553472089 /nfs/dbraw/zinc/47/20/89/553472089.db2.gz FOCBRDPCXHXIQX-UHFFFAOYSA-N 0 0 508.402 2.860 40 5 KFBBRN O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000013632988 553478689 /nfs/dbraw/zinc/47/86/89/553478689.db2.gz BRNHFWGNZVFOBV-UHFFFAOYSA-N 0 0 510.572 2.731 40 5 KFBBRN COC(=O)C1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000013671696 553482093 /nfs/dbraw/zinc/48/20/93/553482093.db2.gz HVZALXMKEFQBPW-UHFFFAOYSA-N 0 0 505.549 2.519 40 5 KFBBRN COc1ccc(C=CC(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 ZINC000014273746 553506752 /nfs/dbraw/zinc/50/67/52/553506752.db2.gz HTHPSNCQSWXIGZ-RUDMXATFSA-N 0 0 511.604 2.677 40 5 KFBBRN O=[N+]([O-])c1ccc(N2CCOCCOCCN(c3ccc([N+](=O)[O-])cc3)CCOCCOCC2)cc1 ZINC000016428145 553563216 /nfs/dbraw/zinc/56/32/16/553563216.db2.gz GUTPYTQTDZOLKI-UHFFFAOYSA-N 0 0 504.540 2.896 40 5 KFBBRN O=[N+]([O-])c1ccccc1CN1CCOCCOCCN(Cc2ccccc2[N+](=O)[O-])CCOCCOCC1 ZINC000016449575 553565134 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BNRXBIPRADQBLP-UHFFFAOYSA-N 0 0 510.551 2.902 40 5 KFBBRN O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 ZINC000034707046 553993693 /nfs/dbraw/zinc/99/36/93/553993693.db2.gz JWCSMBWEARMOQM-UHFFFAOYSA-N 0 0 504.012 2.851 40 5 KFBBRN COc1ccc2c3nccc4c5cc(O[C@@H](C)C(=O)NCCN6CCOCC6)ccc5n(c43)c(=O)c2c1OC ZINC000038140761 554264225 /nfs/dbraw/zinc/26/42/25/554264225.db2.gz NQXCIGLNRGUCQV-KRWDZBQOSA-N 0 0 530.581 2.825 40 5 biogenic KFBBRN COc1ccc2c3nccc4c5cc(O[C@H](C)C(=O)NCCN6CCOCC6)ccc5n(c43)c(=O)c2c1OC ZINC000038140762 554264217 /nfs/dbraw/zinc/26/42/17/554264217.db2.gz NQXCIGLNRGUCQV-QGZVFWFLSA-N 0 0 530.581 2.825 40 5 biogenic KFBBRN COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000057328300 554356499 /nfs/dbraw/zinc/35/64/99/554356499.db2.gz QXCXZMUBCYAZJT-UHFFFAOYSA-N 0 0 513.576 2.945 40 5 KFBBRN COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl ZINC000059331392 554388288 /nfs/dbraw/zinc/38/82/88/554388288.db2.gz UNBFCXYZTHBYNF-UHFFFAOYSA-N 0 0 520.011 2.930 40 5 KFBBRN CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 ZINC000059331708 554390803 /nfs/dbraw/zinc/39/08/03/554390803.db2.gz XFCQCXQEBVPHOG-UHFFFAOYSA-N 0 0 526.619 2.617 40 5 KFBBRN CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000059331734 554390824 /nfs/dbraw/zinc/39/08/24/554390824.db2.gz SMEGBGMUDNUDRC-UHFFFAOYSA-N 0 0 526.619 2.617 40 5 KFBBRN CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 ZINC000059331814 554391628 /nfs/dbraw/zinc/39/16/28/554391628.db2.gz OGEQKSGUVYWTPY-UHFFFAOYSA-N 0 0 519.027 2.963 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC ZINC000059418416 554394432 /nfs/dbraw/zinc/39/44/32/554394432.db2.gz UUGDQPHHDWZJDW-ZRELAVNMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC ZINC000059418417 554394463 /nfs/dbraw/zinc/39/44/63/554394463.db2.gz UUGDQPHHDWZJDW-AFHVAHMMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1 ZINC000059418570 554395048 /nfs/dbraw/zinc/39/50/48/554395048.db2.gz WHUQVPNDJAKKQO-ZRELAVNMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccccc1 ZINC000059418571 554395025 /nfs/dbraw/zinc/39/50/25/554395025.db2.gz WHUQVPNDJAKKQO-AFHVAHMMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000059427879 554395246 /nfs/dbraw/zinc/39/52/46/554395246.db2.gz KRWAOMZVAVTTQH-HSELDNCXSA-N 0 0 507.524 2.744 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000059427881 554395132 /nfs/dbraw/zinc/39/51/32/554395132.db2.gz KRWAOMZVAVTTQH-OFHGOEMBSA-N 0 0 507.524 2.744 40 5 KFBBRN CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000059483260 193900632 /nfs/dbraw/zinc/90/06/32/193900632.db2.gz KXQOJEPZRMPGKL-UHFFFAOYSA-N 0 0 511.579 2.677 40 5 KFBBRN CCCCCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000059483262 193900540 /nfs/dbraw/zinc/90/05/40/193900540.db2.gz DWRWEYSVGYSJPM-UHFFFAOYSA-N 0 0 511.579 2.677 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000059600253 554409224 /nfs/dbraw/zinc/40/92/24/554409224.db2.gz JJAHHLBDHXOTHP-WQLLJXGDSA-N 0 0 511.487 2.574 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000059600257 554409196 /nfs/dbraw/zinc/40/91/96/554409196.db2.gz JJAHHLBDHXOTHP-YOGOOIESSA-N 0 0 511.487 2.574 40 5 KFBBRN C[C@@H]1CN(S(=O)(=O)c2ccc3c4ccc(S(=O)(=O)N5C[C@@H](C)O[C@@H](C)C5)cc4oc(=O)c3c2)C[C@@H](C)O1 ZINC000059608060 554410446 /nfs/dbraw/zinc/41/04/46/554410446.db2.gz JNHBVTAYNIZUBV-TVFCKZIOSA-N 0 0 550.655 2.542 40 5 KFBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 ZINC000059652319 554419590 /nfs/dbraw/zinc/41/95/90/554419590.db2.gz FODCJUXLMWFNOO-UHFFFAOYSA-N 0 0 524.555 2.901 40 5 KFBBRN CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000068581421 553591503 /nfs/dbraw/zinc/59/15/03/553591503.db2.gz WIYUYDWXDYFMNR-YGJMBROUSA-N 0 0 588.529 2.944 40 5 KFBBRN CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000068581423 553591479 /nfs/dbraw/zinc/59/14/79/553591479.db2.gz WIYUYDWXDYFMNR-BGBDVBRQSA-N 0 0 588.529 2.944 40 5 KFBBRN CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000068581431 553591491 /nfs/dbraw/zinc/59/14/91/553591491.db2.gz WIYUYDWXDYFMNR-CMFUILSCSA-N 0 0 588.529 2.944 40 5 KFBBRN CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 ZINC000068581433 553591501 /nfs/dbraw/zinc/59/15/01/553591501.db2.gz WIYUYDWXDYFMNR-YFIVPJIISA-N 0 0 588.529 2.944 40 5 KFBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NCCCN6CCOCC6)ccc5n(c43)c(=O)c2c1OC ZINC000070708266 553632574 /nfs/dbraw/zinc/63/25/74/553632574.db2.gz OBGRLFMDURTZRO-UHFFFAOYSA-N 0 0 530.581 2.826 40 5 biogenic KFBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NCc6ccc(S(N)(=O)=O)cc6)ccc5n(c43)c(=O)c2c1OC ZINC000070708417 553632854 /nfs/dbraw/zinc/63/28/54/553632854.db2.gz XFWYLOXKJJUBEL-UHFFFAOYSA-N 0 0 572.599 2.952 40 5 biogenic KFBBRN NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc3c(c2)c2ccnc4c2n3c(=O)c2ccccc24)cc1 ZINC000070708424 553632866 /nfs/dbraw/zinc/63/28/66/553632866.db2.gz PVRILUIPCAVXBW-UHFFFAOYSA-N 0 0 526.574 2.977 40 5 biogenic KFBBRN COc1ccc2c3nccc4c5cc(OCC(=O)NCCc6ccc(S(N)(=O)=O)cc6)ccc5n(c43)c(=O)c2c1OC ZINC000070708475 553632863 /nfs/dbraw/zinc/63/28/63/553632863.db2.gz VJQJPGNKJCLDSW-UHFFFAOYSA-N 0 0 586.626 2.994 40 5 biogenic KFBBRN C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788450 553639247 /nfs/dbraw/zinc/63/92/47/553639247.db2.gz YRRJPHPISGAFSU-FIKGOQFSSA-N 0 0 527.578 2.679 40 5 KFBBRN CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000071788453 553639200 /nfs/dbraw/zinc/63/92/00/553639200.db2.gz QFSQXEZZCBIDKW-SPEDKVCISA-N 0 0 527.578 2.884 40 5 KFBBRN CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000072132368 553643392 /nfs/dbraw/zinc/64/33/92/553643392.db2.gz ZMNCIAGFQBUWTJ-OEMFJLHTSA-N 0 0 535.619 2.729 40 5 in-vitro KFBBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000096021703 553717638 /nfs/dbraw/zinc/71/76/38/553717638.db2.gz VLAITBVYVFMAFO-IISPMBILSA-N 0 0 547.467 2.978 40 5 KFBBRN CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000096021705 553717623 /nfs/dbraw/zinc/71/76/23/553717623.db2.gz VLAITBVYVFMAFO-VZZQTLFRSA-N 0 0 547.467 2.978 40 5 KFBBRN CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000097982266 554000630 /nfs/dbraw/zinc/00/06/30/554000630.db2.gz HIVZIPTZMGQYBR-IKCKOHNRSA-N 0 0 538.578 2.729 40 5 KFBBRN CCOC(=O)/C=c1\s/c(=C/c2cccc(Cl)c2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000097993908 554031459 /nfs/dbraw/zinc/03/14/59/554031459.db2.gz ZJPPLTKLUANSHO-UAHVXYDKSA-N 0 0 502.932 2.559 40 5 KFBBRN C[C@@H](N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000098007402 554064077 /nfs/dbraw/zinc/06/40/77/554064077.db2.gz LGFPKEPPOVZXMQ-FKQNGXSZSA-N 0 0 593.681 2.862 40 5 KFBBRN C[C@@H](N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOC[C@@H]32)C1=O)C12CC3CC(CC(C3)C1)C2 ZINC000098007404 554064095 /nfs/dbraw/zinc/06/40/95/554064095.db2.gz LGFPKEPPOVZXMQ-JIXDVYFWSA-N 0 0 593.681 2.862 40 5 KFBBRN O=[N+]([O-])c1ccc(NCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ZINC000100008560 554180025 /nfs/dbraw/zinc/18/00/25/554180025.db2.gz DCJHARRKAIYZFB-UHFFFAOYSA-N 0 0 524.443 2.893 40 5 KFBBRN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000100072882 554202369 /nfs/dbraw/zinc/20/23/69/554202369.db2.gz YSCHRXPXBKZDIJ-UHFFFAOYSA-N 0 0 558.638 2.632 40 5 KFBBRN COc1ccc(N(CC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000100089000 554210048 /nfs/dbraw/zinc/21/00/48/554210048.db2.gz ORGWTACQWQTINU-UHFFFAOYSA-N 0 0 602.691 2.949 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000100307057 554295482 /nfs/dbraw/zinc/29/54/82/554295482.db2.gz KMMGYJQREGHYGH-OWXSRONMSA-N 0 0 564.620 2.552 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000100307060 554295501 /nfs/dbraw/zinc/29/55/01/554295501.db2.gz KMMGYJQREGHYGH-ZMIGGIFCSA-N 0 0 564.620 2.552 40 5 KFBBRN COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(C[C@H](C)O)c(c(c1C[C@H](C)O)c24)c65)OCO3 ZINC000100397674 554371527 /nfs/dbraw/zinc/37/15/27/554371527.db2.gz MXLWQNCWIIZUQT-QWRGUYRKSA-N 0 0 534.517 2.899 40 5 KFBBRN O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOc1cc([N+](=O)[O-])ccc1OCCOCCOCCOCCOCCO2 ZINC000100497953 554404929 /nfs/dbraw/zinc/40/49/29/554404929.db2.gz XRKHTODZPIRIFS-UHFFFAOYSA-N 0 0 626.612 2.832 40 5 KFBBRN C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000100576011 554423375 /nfs/dbraw/zinc/42/33/75/554423375.db2.gz NFOHMOFTRVCENL-LLVKDONJSA-N 0 0 539.375 2.894 40 5 KFBBRN O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOc1cc([N+](=O)[O-])ccc1OCCOCCO2 ZINC000100892593 554512691 /nfs/dbraw/zinc/51/26/91/554512691.db2.gz WAKWUVVIGXESRO-UHFFFAOYSA-N 0 0 538.506 2.798 40 5 KFBBRN O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1OCCOCCOCCO2 ZINC000100892594 554512687 /nfs/dbraw/zinc/51/26/87/554512687.db2.gz KVRZOYYEUPPQML-UHFFFAOYSA-N 0 0 582.559 2.815 40 5 KFBBRN O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCOCCOc1cc([N+](=O)[O-])ccc1OCCOCCOCCO2 ZINC000100892732 554512602 /nfs/dbraw/zinc/51/26/02/554512602.db2.gz XFILTRJFFALSGD-UHFFFAOYSA-N 0 0 626.612 2.832 40 5 KFBBRN O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000101103872 554639366 /nfs/dbraw/zinc/63/93/66/554639366.db2.gz DCPUMUGOZCARDQ-UHFFFAOYSA-N 0 0 529.402 2.885 40 5 KFBBRN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 ZINC000101454560 554776466 /nfs/dbraw/zinc/77/64/66/554776466.db2.gz XMWKQNSKDLRIDM-UHFFFAOYSA-N 0 0 525.348 2.505 40 5 KFBBRN COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101571866 554797797 /nfs/dbraw/zinc/79/77/97/554797797.db2.gz VUPDUJMKQNZZHR-CYEGBWLXSA-N 0 0 529.958 2.987 40 5 KFBBRN COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000101571874 554797851 /nfs/dbraw/zinc/79/78/51/554797851.db2.gz VUPDUJMKQNZZHR-ACEGTKJHSA-N 0 0 529.958 2.987 40 5 KFBBRN O=c1oc2cc(S(=O)(=O)NCc3cccnc3)ccc2c2ccc(S(=O)(=O)NCc3cccnc3)cc21 ZINC000102415330 1059787148 /nfs/dbraw/zinc/78/71/48/1059787148.db2.gz CFOXFPXIRSSJBS-UHFFFAOYSA-N 0 0 536.591 2.693 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000102631831 554989654 /nfs/dbraw/zinc/98/96/54/554989654.db2.gz ZRYZKVXYDVUGBQ-OGRZUZBBSA-N 0 0 578.647 2.942 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000102631836 554989670 /nfs/dbraw/zinc/98/96/70/554989670.db2.gz ZRYZKVXYDVUGBQ-ASSGYOTOSA-N 0 0 578.647 2.942 40 5 KFBBRN CCOCCCn1c2nc3ccccn3c(=O)c2cc(C(=O)OCC)/c1=N\C(=O)c1ccc2c(c1)OCO2 ZINC000102920817 555146092 /nfs/dbraw/zinc/14/60/92/555146092.db2.gz WCUPVMQVMRJZHC-RMLRFSFXSA-N 0 0 518.526 2.722 40 5 KFBBRN CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc3c(c2)OCCO3)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000102959146 555174682 /nfs/dbraw/zinc/17/46/82/555174682.db2.gz HIVZIPTZMGQYBR-KJPRXGBQSA-N 0 0 538.578 2.729 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000103487925 555421128 /nfs/dbraw/zinc/42/11/28/555421128.db2.gz HNZINZSKDACTJL-KMBIYUNPSA-N 0 0 594.646 2.560 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000103487928 555421063 /nfs/dbraw/zinc/42/10/63/555421063.db2.gz HNZINZSKDACTJL-GVMLUORFSA-N 0 0 594.646 2.560 40 5 KFBBRN O=c1c2ccc3c(=O)n(Nc4ccc([N+](=O)[O-])cc4)c(=O)c4ccc(c(=O)n1Nc1ccc([N+](=O)[O-])cc1)c2c34 ZINC000103756336 555469882 /nfs/dbraw/zinc/46/98/82/555469882.db2.gz PITXZCHIGIIENV-UHFFFAOYSA-N 0 0 538.432 2.632 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000103784780 555477201 /nfs/dbraw/zinc/47/72/01/555477201.db2.gz 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ZINC000112229147 571433844 /nfs/dbraw/zinc/43/38/44/571433844.db2.gz UHRPCBUEOKZILM-UHFFFAOYSA-N 0 0 547.037 2.880 40 5 KFBBRN CCOC(=O)c1c(C)c(C(=O)OC)sc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000112231213 571434233 /nfs/dbraw/zinc/43/42/33/571434233.db2.gz OZDUXJKUUYHRFD-UHFFFAOYSA-N 0 0 536.588 2.891 40 5 KFBBRN Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)nn12 ZINC000112231640 571434267 /nfs/dbraw/zinc/43/42/67/571434267.db2.gz XCHRRROEXUAULT-UHFFFAOYSA-N 0 0 538.615 2.711 40 5 KFBBRN CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000112231969 571434314 /nfs/dbraw/zinc/43/43/14/571434314.db2.gz IWBONHGIHZEUBY-UHFFFAOYSA-N 0 0 540.646 2.863 40 5 KFBBRN CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 ZINC000112232030 571434313 /nfs/dbraw/zinc/43/43/13/571434313.db2.gz CEEMWLZQIQMYHN-UHFFFAOYSA-N 0 0 540.646 2.863 40 5 KFBBRN Cc1nc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1I ZINC000112234474 571434567 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571451643 /nfs/dbraw/zinc/45/16/43/571451643.db2.gz BBSWKAVUUZJLQE-OAHLLOKOSA-N 0 0 533.335 2.649 40 5 KFBBRN Cc1c(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)ccc1Br ZINC000138629436 571451632 /nfs/dbraw/zinc/45/16/32/571451632.db2.gz BBSWKAVUUZJLQE-HNNXBMFYSA-N 0 0 533.335 2.649 40 5 KFBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000138676677 571451742 /nfs/dbraw/zinc/45/17/42/571451742.db2.gz BUHIZNTVOFOUKE-LLVKDONJSA-N 0 0 525.301 2.585 40 5 KFBBRN COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000138676798 571451812 /nfs/dbraw/zinc/45/18/12/571451812.db2.gz BUHIZNTVOFOUKE-NSHDSACASA-N 0 0 525.301 2.585 40 5 KFBBRN O=C(Nc1cc(C(=O)NN2C(=O)c3ccccc3C2=O)cc(C(=O)NN2C(=O)c3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1 ZINC000150354445 571462976 /nfs/dbraw/zinc/46/29/76/571462976.db2.gz ACIZOIHDAAEAIL-UHFFFAOYSA-N 0 0 618.518 2.729 40 5 KFBBRN COc1ccc2nc(C)c3c(c2c1)C(=O)N(CCC[N+]1([O-])CC[N+]([O-])(CCCN2C(=O)c4c(c5cc(OC)ccc5[n+]([O-])c4C)C2=O)CC1)C3=O ZINC000150404357 571479103 /nfs/dbraw/zinc/47/91/03/571479103.db2.gz IOSLCUNTPMXPFC-UHFFFAOYSA-N 0 0 698.733 2.971 40 5 KFBBRN CCOC(=O)/C=c1\s/c(=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(=O)n1CC(=O)Nc1cccc(Br)c1 ZINC000150461005 571506422 /nfs/dbraw/zinc/50/64/22/571506422.db2.gz WLBCIYAQKTWAFS-NOGZTDIOSA-N 0 0 645.517 2.671 40 5 KFBBRN O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000150487632 571516712 /nfs/dbraw/zinc/51/67/12/571516712.db2.gz MAPOAFKWJMAXMB-UHFFFAOYSA-N 0 0 696.720 2.826 40 5 KFBBRN O=C(COc1ccc(Cl)cc1Cl)NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 ZINC000169683666 571558165 /nfs/dbraw/zinc/55/81/65/571558165.db2.gz WSLIXNUYFJKJIW-YPIYEQTHSA-N 0 0 518.309 2.910 40 5 KFBBRN COc1ccc(N(CC(=O)NCCNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000197886410 571566082 /nfs/dbraw/zinc/56/60/82/571566082.db2.gz DBKVEGSKKLPTFZ-UHFFFAOYSA-N 0 0 816.824 2.861 40 5 KFBBRN CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000220112077 571603913 /nfs/dbraw/zinc/60/39/13/571603913.db2.gz KFMNPFZTMGHWSZ-UHFFFAOYSA-N 0 0 575.612 2.746 40 5 KFBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222516305 571366142 /nfs/dbraw/zinc/36/61/42/571366142.db2.gz KLVTUQXEWXPVPX-XMMPIXPASA-N 0 0 542.589 2.886 40 5 KFBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222516374 571366173 /nfs/dbraw/zinc/36/61/73/571366173.db2.gz KLVTUQXEWXPVPX-DEOSSOPVSA-N 0 0 542.589 2.886 40 5 KFBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222520465 571366683 /nfs/dbraw/zinc/36/66/83/571366683.db2.gz MPCOVWNBKXPDBA-XMMPIXPASA-N 0 0 572.615 2.895 40 5 KFBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222520531 571366680 /nfs/dbraw/zinc/36/66/80/571366680.db2.gz MPCOVWNBKXPDBA-DEOSSOPVSA-N 0 0 572.615 2.895 40 5 KFBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222566059 571371771 /nfs/dbraw/zinc/37/17/71/571371771.db2.gz JGDRYRSTSLZFNK-XMMPIXPASA-N 0 0 542.589 2.886 40 5 KFBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222566112 571371755 /nfs/dbraw/zinc/37/17/55/571371755.db2.gz JGDRYRSTSLZFNK-DEOSSOPVSA-N 0 0 542.589 2.886 40 5 KFBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222570302 571372223 /nfs/dbraw/zinc/37/22/23/571372223.db2.gz NSNFLFFWECRQMU-XMMPIXPASA-N 0 0 572.615 2.895 40 5 KFBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222570369 571372236 /nfs/dbraw/zinc/37/22/36/571372236.db2.gz NSNFLFFWECRQMU-DEOSSOPVSA-N 0 0 572.615 2.895 40 5 KFBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222630155 571378133 /nfs/dbraw/zinc/37/81/33/571378133.db2.gz DHFMDKLELKFAEY-NRFANRHFSA-N 0 0 508.572 2.832 40 5 KFBBRN CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222630235 571378148 /nfs/dbraw/zinc/37/81/48/571378148.db2.gz DHFMDKLELKFAEY-OAQYLSRUSA-N 0 0 508.572 2.832 40 5 KFBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222634590 571378456 /nfs/dbraw/zinc/37/84/56/571378456.db2.gz NKGKUSBYYRIPQC-FQEVSTJZSA-N 0 0 538.598 2.841 40 5 KFBBRN CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222634646 571378497 /nfs/dbraw/zinc/37/84/97/571378497.db2.gz NKGKUSBYYRIPQC-HXUWFJFHSA-N 0 0 538.598 2.841 40 5 KFBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O ZINC000222650943 571380170 /nfs/dbraw/zinc/38/01/70/571380170.db2.gz XXOMVRHXGBLNTL-KRWDZBQOSA-N 0 0 520.608 2.701 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222657794 571380752 /nfs/dbraw/zinc/38/07/52/571380752.db2.gz LFNVRKVLEWKCML-CYBMUJFWSA-N 0 0 517.391 2.831 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222657860 571380753 /nfs/dbraw/zinc/38/07/53/571380753.db2.gz LFNVRKVLEWKCML-ZDUSSCGKSA-N 0 0 517.391 2.831 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222661907 571381230 /nfs/dbraw/zinc/38/12/30/571381230.db2.gz NQZWWBUXWGMSSL-CYBMUJFWSA-N 0 0 547.417 2.840 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222661961 571381281 /nfs/dbraw/zinc/38/12/81/571381281.db2.gz NQZWWBUXWGMSSL-ZDUSSCGKSA-N 0 0 547.417 2.840 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222706659 571387131 /nfs/dbraw/zinc/38/71/31/571387131.db2.gz KVIABYYMVXWRGV-CYBMUJFWSA-N 0 0 517.391 2.831 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222706720 571387103 /nfs/dbraw/zinc/38/71/03/571387103.db2.gz KVIABYYMVXWRGV-ZDUSSCGKSA-N 0 0 517.391 2.831 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222710715 571387658 /nfs/dbraw/zinc/38/76/58/571387658.db2.gz VOWWMTFBBAGZET-CYBMUJFWSA-N 0 0 547.417 2.840 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222710776 571387671 /nfs/dbraw/zinc/38/76/71/571387671.db2.gz VOWWMTFBBAGZET-ZDUSSCGKSA-N 0 0 547.417 2.840 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222754154 571393322 /nfs/dbraw/zinc/39/33/22/571393322.db2.gz XVCRATKZTOQWFK-CYBMUJFWSA-N 0 0 517.391 2.831 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222754214 571393307 /nfs/dbraw/zinc/39/33/07/571393307.db2.gz XVCRATKZTOQWFK-ZDUSSCGKSA-N 0 0 517.391 2.831 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222758150 571393842 /nfs/dbraw/zinc/39/38/42/571393842.db2.gz CIDXPRWTJJAZGU-CYBMUJFWSA-N 0 0 547.417 2.840 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222758217 571393810 /nfs/dbraw/zinc/39/38/10/571393810.db2.gz CIDXPRWTJJAZGU-ZDUSSCGKSA-N 0 0 547.417 2.840 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000222786990 571397522 /nfs/dbraw/zinc/39/75/22/571397522.db2.gz HHJFATDRQBFCPC-LJQANCHMSA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000222787041 571397468 /nfs/dbraw/zinc/39/74/68/571397468.db2.gz HHJFATDRQBFCPC-IBGZPJMESA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000222787125 571397514 /nfs/dbraw/zinc/39/75/14/571397514.db2.gz XGKDQQPSKYKTLX-LJQANCHMSA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000222787191 571397499 /nfs/dbraw/zinc/39/74/99/571397499.db2.gz XGKDQQPSKYKTLX-IBGZPJMESA-N 0 0 540.598 2.962 40 5 KFBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222824842 571402522 /nfs/dbraw/zinc/40/25/22/571402522.db2.gz RSNUTSJBPYAOFZ-QFIPXVFZSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222824906 571402568 /nfs/dbraw/zinc/40/25/68/571402568.db2.gz RSNUTSJBPYAOFZ-JOCHJYFZSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222828843 571403015 /nfs/dbraw/zinc/40/30/15/571403015.db2.gz MWZLXRAJPZGWPT-NRFANRHFSA-N 0 0 550.634 2.710 40 5 KFBBRN CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222828908 571403000 /nfs/dbraw/zinc/40/30/00/571403000.db2.gz MWZLXRAJPZGWPT-OAQYLSRUSA-N 0 0 550.634 2.710 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000222833743 571403595 /nfs/dbraw/zinc/40/35/95/571403595.db2.gz GTZLLCGMTBHEHK-LJQANCHMSA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000222833802 571403610 /nfs/dbraw/zinc/40/36/10/571403610.db2.gz GTZLLCGMTBHEHK-IBGZPJMESA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000222833894 571403703 /nfs/dbraw/zinc/40/37/03/571403703.db2.gz QZGMMFYSULQAPG-LJQANCHMSA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000222833959 571403675 /nfs/dbraw/zinc/40/36/75/571403675.db2.gz QZGMMFYSULQAPG-IBGZPJMESA-N 0 0 540.598 2.962 40 5 KFBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222861633 571406843 /nfs/dbraw/zinc/40/68/43/571406843.db2.gz ZXVVIWZNPGRFLA-RUZDIDTESA-N 0 0 554.625 2.756 40 5 KFBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000222861706 571406983 /nfs/dbraw/zinc/40/69/83/571406983.db2.gz ZXVVIWZNPGRFLA-VWLOTQADSA-N 0 0 554.625 2.756 40 5 KFBBRN CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222865701 571407376 /nfs/dbraw/zinc/40/73/76/571407376.db2.gz RRJACAUJJRTYKC-RUZDIDTESA-N 0 0 584.651 2.764 40 5 KFBBRN CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222865768 571407391 /nfs/dbraw/zinc/40/73/91/571407391.db2.gz 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ZINC000222882163 571409372 /nfs/dbraw/zinc/40/93/72/571409372.db2.gz QQDITFFFCDUAEI-MRXNPFEDSA-N 0 0 508.572 2.832 40 5 KFBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O ZINC000222885431 571409681 /nfs/dbraw/zinc/40/96/81/571409681.db2.gz FBNUOJFKJIKWMV-INIZCTEOSA-N 0 0 538.598 2.841 40 5 KFBBRN CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222915361 571412683 /nfs/dbraw/zinc/41/26/83/571412683.db2.gz VDAXUAXKSBUURJ-OAHLLOKOSA-N 0 0 526.999 2.576 40 5 KFBBRN CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222915428 571412662 /nfs/dbraw/zinc/41/26/62/571412662.db2.gz VDAXUAXKSBUURJ-HNNXBMFYSA-N 0 0 526.999 2.576 40 5 KFBBRN CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000222918942 571413081 /nfs/dbraw/zinc/41/30/81/571413081.db2.gz IDFIERJHZXJWGU-MRXNPFEDSA-N 0 0 511.000 2.876 40 5 KFBBRN 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2.744 40 5 KFBBRN CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222974822 571418725 /nfs/dbraw/zinc/41/87/25/571418725.db2.gz UFJBTNZXRJJIIY-GOSISDBHSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000222974875 571418747 /nfs/dbraw/zinc/41/87/47/571418747.db2.gz UFJBTNZXRJJIIY-SFHVURJKSA-N 0 0 520.608 2.703 40 5 KFBBRN CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223008975 571421302 /nfs/dbraw/zinc/42/13/02/571421302.db2.gz GLXFSVAWDBNFBC-OAHLLOKOSA-N 0 0 541.424 2.677 40 5 KFBBRN CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000223009042 571421286 /nfs/dbraw/zinc/42/12/86/571421286.db2.gz GLXFSVAWDBNFBC-HNNXBMFYSA-N 0 0 541.424 2.677 40 5 KFBBRN CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000223013173 571421596 /nfs/dbraw/zinc/42/15/96/571421596.db2.gz CFQBBOLSXSEYQO-OAHLLOKOSA-N 0 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541.026 2.966 40 5 KFBBRN CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224832544 571621516 /nfs/dbraw/zinc/62/15/16/571621516.db2.gz ODOJWRWXHRULBB-INIZCTEOSA-N 0 0 541.026 2.966 40 5 KFBBRN CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224868616 571624953 /nfs/dbraw/zinc/62/49/53/571624953.db2.gz PRMPELQHBGBODJ-QGZVFWFLSA-N 0 0 508.572 2.752 40 5 KFBBRN CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224868661 571624948 /nfs/dbraw/zinc/62/49/48/571624948.db2.gz PRMPELQHBGBODJ-KRWDZBQOSA-N 0 0 508.572 2.752 40 5 KFBBRN CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224893460 571627468 /nfs/dbraw/zinc/62/74/68/571627468.db2.gz JLSJAKADYQSGFE-QHCPKHFHSA-N 0 0 534.635 2.949 40 5 KFBBRN CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224893495 571627503 /nfs/dbraw/zinc/62/75/03/571627503.db2.gz 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/nfs/dbraw/zinc/63/09/22/571630922.db2.gz DFTGAGWTKKYELU-QFIPXVFZSA-N 0 0 564.661 2.958 40 5 KFBBRN CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224928081 571630924 /nfs/dbraw/zinc/63/09/24/571630924.db2.gz DFTGAGWTKKYELU-JOCHJYFZSA-N 0 0 564.661 2.958 40 5 KFBBRN CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224956863 571633645 /nfs/dbraw/zinc/63/36/45/571633645.db2.gz QVSIAPDUFGWFCV-QHCPKHFHSA-N 0 0 518.636 2.983 40 5 KFBBRN CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000224956903 571633659 /nfs/dbraw/zinc/63/36/59/571633659.db2.gz QVSIAPDUFGWFCV-HSZRJFAPSA-N 0 0 518.636 2.983 40 5 KFBBRN CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224959463 571633953 /nfs/dbraw/zinc/63/39/53/571633953.db2.gz NBWUNEMSOGRGSD-QFIPXVFZSA-N 0 0 548.662 2.992 40 5 KFBBRN CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224959507 571633962 /nfs/dbraw/zinc/63/39/62/571633962.db2.gz NBWUNEMSOGRGSD-JOCHJYFZSA-N 0 0 548.662 2.992 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224993004 571637244 /nfs/dbraw/zinc/63/72/44/571637244.db2.gz BLPROHNZSJQNLO-QZTJIDSGSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000224993041 571637291 /nfs/dbraw/zinc/63/72/91/571637291.db2.gz BLPROHNZSJQNLO-ZWKOTPCHSA-N 0 0 520.608 2.701 40 5 KFBBRN CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224997977 571637757 /nfs/dbraw/zinc/63/77/57/571637757.db2.gz QJGQGCGJKYYUPZ-GOSISDBHSA-N 0 0 520.608 2.621 40 5 KFBBRN CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000224998017 571637794 /nfs/dbraw/zinc/63/77/94/571637794.db2.gz QJGQGCGJKYYUPZ-SFHVURJKSA-N 0 0 520.608 2.621 40 5 KFBBRN CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225028656 571640388 /nfs/dbraw/zinc/64/03/88/571640388.db2.gz PFFTVLUJDBWFOQ-GOSISDBHSA-N 0 0 520.608 2.621 40 5 KFBBRN CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225028695 571640413 /nfs/dbraw/zinc/64/04/13/571640413.db2.gz PFFTVLUJDBWFOQ-SFHVURJKSA-N 0 0 520.608 2.621 40 5 KFBBRN CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225060493 571643078 /nfs/dbraw/zinc/64/30/78/571643078.db2.gz SKHKUYOAXQBCFT-LJQANCHMSA-N 0 0 504.609 2.655 40 5 KFBBRN CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O ZINC000225060542 571643070 /nfs/dbraw/zinc/64/30/70/571643070.db2.gz SKHKUYOAXQBCFT-IBGZPJMESA-N 0 0 504.609 2.655 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225089380 571646224 /nfs/dbraw/zinc/64/62/24/571646224.db2.gz YZIPDUWUYAFBEO-HXUWFJFHSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225089417 571646246 /nfs/dbraw/zinc/64/62/46/571646246.db2.gz YZIPDUWUYAFBEO-FQEVSTJZSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225183963 571655560 /nfs/dbraw/zinc/65/55/60/571655560.db2.gz GBJVLCCEMLZJDW-QGZVFWFLSA-N 0 0 508.572 2.834 40 5 KFBBRN CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225184002 571655586 /nfs/dbraw/zinc/65/55/86/571655586.db2.gz GBJVLCCEMLZJDW-KRWDZBQOSA-N 0 0 508.572 2.834 40 5 KFBBRN CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225186518 571655844 /nfs/dbraw/zinc/65/58/44/571655844.db2.gz ARGONIDTJWFQGF-QGZVFWFLSA-N 0 0 538.598 2.842 40 5 KFBBRN CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225186562 571655885 /nfs/dbraw/zinc/65/58/85/571655885.db2.gz ARGONIDTJWFQGF-KRWDZBQOSA-N 0 0 538.598 2.842 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000225188162 571656032 /nfs/dbraw/zinc/65/60/32/571656032.db2.gz PJDJUOHLHYETHU-LJQANCHMSA-N 0 0 510.572 2.953 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000225188202 571656051 /nfs/dbraw/zinc/65/60/51/571656051.db2.gz PJDJUOHLHYETHU-IBGZPJMESA-N 0 0 510.572 2.953 40 5 KFBBRN CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000225188253 571656041 /nfs/dbraw/zinc/65/60/41/571656041.db2.gz CCKLQAHCHVVCPV-LJQANCHMSA-N 0 0 510.572 2.953 40 5 KFBBRN CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 ZINC000225188299 571656017 /nfs/dbraw/zinc/65/60/17/571656017.db2.gz CCKLQAHCHVVCPV-IBGZPJMESA-N 0 0 510.572 2.953 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225226157 571659962 /nfs/dbraw/zinc/65/99/62/571659962.db2.gz BTJAWAFYGOFQHY-IAGOWNOFSA-N 0 0 508.572 2.832 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225226197 571660005 /nfs/dbraw/zinc/66/00/05/571660005.db2.gz BTJAWAFYGOFQHY-DLBZAZTESA-N 0 0 508.572 2.832 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225228788 571660286 /nfs/dbraw/zinc/66/02/86/571660286.db2.gz TWZOOSMKUILCCH-IAGOWNOFSA-N 0 0 538.598 2.841 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225228827 571660279 /nfs/dbraw/zinc/66/02/79/571660279.db2.gz TWZOOSMKUILCCH-DLBZAZTESA-N 0 0 538.598 2.841 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225267191 571664569 /nfs/dbraw/zinc/66/45/69/571664569.db2.gz IFDMTQZBQKOWCY-OAQYLSRUSA-N 0 0 508.572 2.834 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225267230 571664582 /nfs/dbraw/zinc/66/45/82/571664582.db2.gz IFDMTQZBQKOWCY-NRFANRHFSA-N 0 0 508.572 2.834 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225269594 571664888 /nfs/dbraw/zinc/66/48/88/571664888.db2.gz CKUKEBHMZGSKQB-HXUWFJFHSA-N 0 0 538.598 2.842 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225269627 571664881 /nfs/dbraw/zinc/66/48/81/571664881.db2.gz CKUKEBHMZGSKQB-FQEVSTJZSA-N 0 0 538.598 2.842 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225362429 571724743 /nfs/dbraw/zinc/72/47/43/571724743.db2.gz HNHDGUWTYGCGFW-QZTJIDSGSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225362460 571724768 /nfs/dbraw/zinc/72/47/68/571724768.db2.gz HNHDGUWTYGCGFW-ZWKOTPCHSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225364874 571727429 /nfs/dbraw/zinc/72/74/29/571727429.db2.gz BSUXLYJKAJXZOA-QZTJIDSGSA-N 0 0 550.634 2.710 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225364919 571727453 /nfs/dbraw/zinc/72/74/53/571727453.db2.gz BSUXLYJKAJXZOA-ZWKOTPCHSA-N 0 0 550.634 2.710 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225375898 571742056 /nfs/dbraw/zinc/74/20/56/571742056.db2.gz APVQTMWPUXHWNB-JOCHJYFZSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225375929 571742122 /nfs/dbraw/zinc/74/21/22/571742122.db2.gz APVQTMWPUXHWNB-QFIPXVFZSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225378126 571744714 /nfs/dbraw/zinc/74/47/14/571744714.db2.gz GOPNVDPVMQEKOZ-OAQYLSRUSA-N 0 0 550.634 2.712 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225378161 571745473 /nfs/dbraw/zinc/74/54/73/571745473.db2.gz GOPNVDPVMQEKOZ-NRFANRHFSA-N 0 0 550.634 2.712 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225396827 571766687 /nfs/dbraw/zinc/76/66/87/571766687.db2.gz RZOJEQKEQSVCTB-QZTJIDSGSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225396864 571766679 /nfs/dbraw/zinc/76/66/79/571766679.db2.gz RZOJEQKEQSVCTB-ZWKOTPCHSA-N 0 0 520.608 2.701 40 5 KFBBRN CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225399776 571769368 /nfs/dbraw/zinc/76/93/68/571769368.db2.gz BMEQFHZFLRHACM-QZTJIDSGSA-N 0 0 550.634 2.710 40 5 KFBBRN CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225399828 571769390 /nfs/dbraw/zinc/76/93/90/571769390.db2.gz BMEQFHZFLRHACM-ZWKOTPCHSA-N 0 0 550.634 2.710 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225405803 571775018 /nfs/dbraw/zinc/77/50/18/571775018.db2.gz TUFGQPWYZCSHBL-JOCHJYFZSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000225405842 571774957 /nfs/dbraw/zinc/77/49/57/571774957.db2.gz TUFGQPWYZCSHBL-QFIPXVFZSA-N 0 0 520.608 2.703 40 5 KFBBRN CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225408647 571777459 /nfs/dbraw/zinc/77/74/59/571777459.db2.gz VAPKWNITTQKQKU-OAQYLSRUSA-N 0 0 550.634 2.712 40 5 KFBBRN CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O ZINC000225408697 571777374 /nfs/dbraw/zinc/77/73/74/571777374.db2.gz VAPKWNITTQKQKU-NRFANRHFSA-N 0 0 550.634 2.712 40 5 KFBBRN 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ZINC000408941406 1059594385 /nfs/dbraw/zinc/59/43/85/1059594385.db2.gz VRZFZQOZJCKCCF-YBFHISRDSA-N 0 0 569.592 2.741 40 5 KFBBRN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408942019 1059593618 /nfs/dbraw/zinc/59/36/18/1059593618.db2.gz KXDDTWSHGGBKKW-BYHQVZLYSA-N 0 0 529.958 2.987 40 5 KFBBRN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408942024 1059593668 /nfs/dbraw/zinc/59/36/68/1059593668.db2.gz KXDDTWSHGGBKKW-LYFUXTGPSA-N 0 0 529.958 2.987 40 5 KFBBRN COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC ZINC000408942827 1059593650 /nfs/dbraw/zinc/59/36/50/1059593650.db2.gz LJMRTCONXMIBON-JRCVWDDOSA-N 0 0 543.941 2.707 40 5 KFBBRN COC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1cc(Cl)ccc1OC ZINC000408942829 1059593733 /nfs/dbraw/zinc/59/37/33/1059593733.db2.gz LJMRTCONXMIBON-KKGUTSHJSA-N 0 0 543.941 2.707 40 5 KFBBRN 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/nfs/dbraw/zinc/02/63/01/1059026301.db2.gz UOAWDXPEHZKMRO-HMUDIZEXSA-N 0 0 594.646 2.560 40 5 KFBBRN CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CCOCC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC ZINC000408951563 1059598820 /nfs/dbraw/zinc/59/88/20/1059598820.db2.gz UOAWDXPEHZKMRO-PKVQIGPHSA-N 0 0 594.646 2.560 40 5 KFBBRN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n21 ZINC000408969260 1059626289 /nfs/dbraw/zinc/62/62/89/1059626289.db2.gz KFQCLIWUKKWJNH-MGSPXPDISA-N 0 0 613.645 2.758 40 5 KFBBRN CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n21 ZINC000408969261 1059626114 /nfs/dbraw/zinc/62/61/14/1059626114.db2.gz KFQCLIWUKKWJNH-XPCGLTFESA-N 0 0 613.645 2.758 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000408991257 1059028862 /nfs/dbraw/zinc/02/88/62/1059028862.db2.gz ZMKMNFTXNRGIFJ-QJWUKVPRSA-N 0 0 567.576 2.843 40 5 KFBBRN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000408991262 1059631640 /nfs/dbraw/zinc/63/16/40/1059631640.db2.gz ZMKMNFTXNRGIFJ-ZYDFGXJWSA-N 0 0 567.576 2.843 40 5 KFBBRN CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409012517 1059636919 /nfs/dbraw/zinc/63/69/19/1059636919.db2.gz IMGPNPJLZSSZTB-NLZIUFDSSA-N 0 0 583.619 2.749 40 5 KFBBRN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21 ZINC000409012518 1059636769 /nfs/dbraw/zinc/63/67/69/1059636769.db2.gz IMGPNPJLZSSZTB-WLGHQHAYSA-N 0 0 583.619 2.749 40 5 KFBBRN CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n21 ZINC000409016631 1059030380 /nfs/dbraw/zinc/03/03/80/1059030380.db2.gz QYFUEQNRYRAVPU-JDCXBEBJSA-N 0 0 553.593 2.740 40 5 KFBBRN CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n21 ZINC000409016632 1059633715 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ZINC000409032248 1059651129 /nfs/dbraw/zinc/65/11/29/1059651129.db2.gz MCHCPAXFQRMOIJ-WDONWYDGSA-N 0 0 581.603 2.657 40 5 KFBBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)sc2=N1 ZINC000409032496 1059650495 /nfs/dbraw/zinc/65/04/95/1059650495.db2.gz JDTYDGZNWFBSIO-AFHVAHMMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)sc2=N1 ZINC000409032499 1059650506 /nfs/dbraw/zinc/65/05/06/1059650506.db2.gz JDTYDGZNWFBSIO-ZRELAVNMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2=N1 ZINC000409034964 1059648332 /nfs/dbraw/zinc/64/83/32/1059648332.db2.gz IPEOJVQATJPYFM-AFHVAHMMSA-N 0 0 509.540 2.724 40 5 KFBBRN CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2=N1 ZINC000409034969 1059648352 /nfs/dbraw/zinc/64/83/52/1059648352.db2.gz IPEOJVQATJPYFM-ZRELAVNMSA-N 0 0 509.540 2.724 40 5 KFBBRN 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/nfs/dbraw/zinc/67/87/10/1059678710.db2.gz PZRIVERLCVMGPT-SEXPAEGTSA-N 0 0 550.593 2.749 40 5 KFBBRN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccccc1OC ZINC000409106927 1059678633 /nfs/dbraw/zinc/67/86/33/1059678633.db2.gz PZRIVERLCVMGPT-XOBACGFXSA-N 0 0 550.593 2.749 40 5 KFBBRN COc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000409110987 1059681647 /nfs/dbraw/zinc/68/16/47/1059681647.db2.gz HRGCHZDWJUDBSR-UHFFFAOYSA-N 0 0 578.625 2.842 40 5 KFBBRN CN(c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1)S(C)(=O)=O ZINC000409119370 1059690598 /nfs/dbraw/zinc/69/05/98/1059690598.db2.gz UBPQZBYXTQXWLI-UHFFFAOYSA-N 0 0 518.573 2.825 40 5 KFBBRN CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] ZINC000409126525 1059692544 /nfs/dbraw/zinc/69/25/44/1059692544.db2.gz BYKOYSABNMPOEL-UHFFFAOYSA-N 0 0 515.508 2.784 40 5 KFBBRN CN(c1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1)S(C)(=O)=O 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/nfs/dbraw/zinc/00/48/74/1059004874.db2.gz RLSNCVKNCUMSHG-MLPAPPSSSA-N 0 0 508.237 2.755 40 5 KFBBRN CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] ZINC000409402932 1059744063 /nfs/dbraw/zinc/74/40/63/1059744063.db2.gz XRVYLWBGJYSLDM-AUWJEWJLSA-N 0 0 507.839 2.663 40 5 KFBBRN CCOC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409403168 1059743606 /nfs/dbraw/zinc/74/36/06/1059743606.db2.gz ZBNXJFBCSITNSO-AUWJEWJLSA-N 0 0 507.839 2.663 40 5 KFBBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OC(C)=O)c([N+](=O)[O-])c3)C2=O)o1 ZINC000409403202 1059041748 /nfs/dbraw/zinc/04/17/48/1059041748.db2.gz ZFSZVPHTGASJNK-MLPAPPSSSA-N 0 0 508.237 2.755 40 5 KFBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)S(C)(=O)=O ZINC000409410222 1059745373 /nfs/dbraw/zinc/74/53/73/1059745373.db2.gz UAYQUBKBBOORBJ-UHFFFAOYSA-N 0 0 552.562 2.948 40 5 KFBBRN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O ZINC000409412058 1059745161 /nfs/dbraw/zinc/74/51/61/1059745161.db2.gz QPMQPRGFRHBOBO-UHFFFAOYSA-N 0 0 534.572 2.809 40 5 KFBBRN CC(=O)OC[C@H]1O[C@@H](Oc2ccc(COC(=O)N3CCN(c4ccccc4)CC3)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000536553467 1059042792 /nfs/dbraw/zinc/04/27/92/1059042792.db2.gz KKITWTOWVCRQHI-GGEKVXJASA-N 0 0 687.655 2.516 40 5 KFBBRN CC(=O)OC[C@H]1O[C@H](Oc2ccc(COC(=O)N3CCN(c4ccccc4)CC3)cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000536553477 1059042979 /nfs/dbraw/zinc/04/29/79/1059042979.db2.gz KKITWTOWVCRQHI-NBCLCUQJSA-N 0 0 687.655 2.516 40 5 KFBBRN Cc1ccc(CSC2=NC(=O)C3=c4ccccc4=N[C@@H](c4cc5c(cc4[N+](=O)[O-])OCO5)N3N2)cc1 ZINC000588226477 1059002948 /nfs/dbraw/zinc/00/29/48/1059002948.db2.gz SRTOGQSBQWMQRJ-HSZRJFAPSA-N 0 0 501.524 2.708 40 5 KFBBRN Cc1ccc(CSC2=NC(=O)C3=c4ccccc4=N[C@H](c4cc5c(cc4[N+](=O)[O-])OCO5)N3N2)cc1 ZINC000588226480 1059002893 /nfs/dbraw/zinc/00/28/93/1059002893.db2.gz SRTOGQSBQWMQRJ-QHCPKHFHSA-N 0 0 501.524 2.708 40 5 KFBBRN O=C(NCCc1ccc(O)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c(=O)cccc43)[C@@H]12 ZINC001547208883 1059776067 /nfs/dbraw/zinc/77/60/67/1059776067.db2.gz UNKOSLXVROESEG-LVKNLMQBSA-N 0 0 500.555 2.986 40 5 KFBBRN CC(=O)S[C@H]1CC(CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC001560411844 1059781298 /nfs/dbraw/zinc/78/12/98/1059781298.db2.gz VELSLBCFRMPDRT-KRWDZBQOSA-N 0 0 531.589 2.558 40 5 KFBBRN