smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(S(=O)(=O)N(C)C)c2ccc3c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c4ccc1c2c43 ZINC000000621908 551502903 /nfs/dbraw/zinc/50/29/03/551502903.db2.gz ZZBMLCMOOSUCTA-UHFFFAOYSA-N 0 0 567.711 2.734 50 5 KFBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000628972 551504744 /nfs/dbraw/zinc/50/47/44/551504744.db2.gz LKDOFCWIIAOWEA-XMMPIXPASA-N 0 0 538.557 2.597 50 5 KFBARN COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(=O)c3ccco3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000628976 551504728 /nfs/dbraw/zinc/50/47/28/551504728.db2.gz LKDOFCWIIAOWEA-DEOSSOPVSA-N 0 0 538.557 2.597 50 5 KFBARN CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(=O)/c(=C/c4ccc([N+](=O)[O-])cc4)sc3=N[C@@]12c1ccccc1 ZINC000001060137 551600842 /nfs/dbraw/zinc/60/08/42/551600842.db2.gz YUWYXVNKMWKBNT-COIWSGPDSA-N 0 0 526.578 2.527 50 5 KFBARN CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(=O)/c(=C/c4cccc([N+](=O)[O-])c4)sc3=N[C@@]12c1ccccc1 ZINC000001093954 551607254 /nfs/dbraw/zinc/60/72/54/551607254.db2.gz VNKFZTBMPACPRI-COIWSGPDSA-N 0 0 526.578 2.527 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O ZINC000001145592 551618123 /nfs/dbraw/zinc/61/81/23/551618123.db2.gz OZZFWFRJHIETEY-UHFFFAOYSA-N 0 0 505.290 2.613 50 5 KFBARN COC(=O)c1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(C(=O)OC)cc5)c(=O)c5ccc(c2=O)c3c45)cc1 ZINC000001211414 551625336 /nfs/dbraw/zinc/62/53/36/551625336.db2.gz QHMBTHCYJQCMSG-UHFFFAOYSA-N 0 0 534.480 2.617 50 5 KFBARN CCOC(=O)c1sc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C ZINC000001807595 551705053 /nfs/dbraw/zinc/70/50/53/551705053.db2.gz KWQSNIVTXWYLSB-UHFFFAOYSA-N 0 0 503.489 2.943 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001812536 551706646 /nfs/dbraw/zinc/70/66/46/551706646.db2.gz MUHZJYPLYXBZHM-AFHVAHMMSA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001812538 551706665 /nfs/dbraw/zinc/70/66/65/551706665.db2.gz MUHZJYPLYXBZHM-ZRELAVNMSA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001816065 551707737 /nfs/dbraw/zinc/70/77/37/551707737.db2.gz DUXZFFJAAGFXQY-AFHVAHMMSA-N 0 0 507.524 2.632 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)=O)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001816067 551707686 /nfs/dbraw/zinc/70/76/86/551707686.db2.gz DUXZFFJAAGFXQY-ZRELAVNMSA-N 0 0 507.524 2.632 50 5 KFBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000001816831 551707857 /nfs/dbraw/zinc/70/78/57/551707857.db2.gz SWMAQAYWIANTIH-CNSVBDKNSA-N 0 0 513.959 2.986 50 5 KFBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000001816833 551707866 /nfs/dbraw/zinc/70/78/66/551707866.db2.gz SWMAQAYWIANTIH-FNGUVFISSA-N 0 0 513.959 2.986 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001821560 1059001709 /nfs/dbraw/zinc/00/17/09/1059001709.db2.gz DUMABSGJJWFORN-WLJFKGHSSA-N 0 0 507.524 2.632 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000001821562 1059001680 /nfs/dbraw/zinc/00/16/80/1059001680.db2.gz DUMABSGJJWFORN-VLOXRPPESA-N 0 0 507.524 2.632 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001832329 551711700 /nfs/dbraw/zinc/71/17/00/551711700.db2.gz DCXLNWSQIYLJCZ-AFHVAHMMSA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001832331 551711687 /nfs/dbraw/zinc/71/16/87/551711687.db2.gz DCXLNWSQIYLJCZ-ZRELAVNMSA-N 0 0 509.540 2.724 50 5 KFBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000001836170 551712379 /nfs/dbraw/zinc/71/23/79/551712379.db2.gz SHHGPJFOVDNMAK-CNSVBDKNSA-N 0 0 513.959 2.986 50 5 KFBARN COCCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000001836172 551712423 /nfs/dbraw/zinc/71/24/23/551712423.db2.gz SHHGPJFOVDNMAK-FNGUVFISSA-N 0 0 513.959 2.986 50 5 KFBARN COc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5cccc([N+](=O)[O-])c5)o4)sc3nc2=O)cc1OC ZINC000001859995 551716906 /nfs/dbraw/zinc/71/69/06/551716906.db2.gz VGZSLCNMZAPNIS-XKZIYDEJSA-N 0 0 518.507 2.835 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000001902166 551731538 /nfs/dbraw/zinc/73/15/38/551731538.db2.gz HCPGUQAJTUTBJG-WLJFKGHSSA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000001902168 551731549 /nfs/dbraw/zinc/73/15/49/551731549.db2.gz HCPGUQAJTUTBJG-VLOXRPPESA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@H](C)C2 ZINC000001917170 551733672 /nfs/dbraw/zinc/73/36/72/551733672.db2.gz GSLPRWDHXWGZPI-LBPRGKRZSA-N 0 0 529.527 2.736 50 5 KFBARN CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@@H](C)C2 ZINC000001917172 551733641 /nfs/dbraw/zinc/73/36/41/551733641.db2.gz GSLPRWDHXWGZPI-GFCCVEGCSA-N 0 0 529.527 2.736 50 5 KFBARN CCCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002058609 551740681 /nfs/dbraw/zinc/74/06/81/551740681.db2.gz NJZKSQAZWWECDC-RKKARLDVSA-N 0 0 532.578 2.833 50 5 KFBARN CCCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)C1=O ZINC000002058611 551740734 /nfs/dbraw/zinc/74/07/34/551740734.db2.gz NJZKSQAZWWECDC-VFJWVMJUSA-N 0 0 532.578 2.833 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002058881 551740907 /nfs/dbraw/zinc/74/09/07/551740907.db2.gz ZKGRBQFTOHVDSP-IZBTWGKQSA-N 0 0 565.560 2.557 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3OC(C)=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002058883 551740920 /nfs/dbraw/zinc/74/09/20/551740920.db2.gz ZKGRBQFTOHVDSP-DKOMQPSQSA-N 0 0 565.560 2.557 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002059002 551741000 /nfs/dbraw/zinc/74/10/00/551741000.db2.gz IPBXFUUTIYXVPD-JUTHHCEFSA-N 0 0 537.550 2.640 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002059004 551741008 /nfs/dbraw/zinc/74/10/08/551741008.db2.gz IPBXFUUTIYXVPD-VVOOWDFBSA-N 0 0 537.550 2.640 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002059010 551741055 /nfs/dbraw/zinc/74/10/55/551741055.db2.gz OIBOQIKCGGCJPX-AFHVAHMMSA-N 0 0 507.524 2.632 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002059012 551741028 /nfs/dbraw/zinc/74/10/28/551741028.db2.gz OIBOQIKCGGCJPX-ZRELAVNMSA-N 0 0 507.524 2.632 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002188456 551788534 /nfs/dbraw/zinc/78/85/34/551788534.db2.gz YXLOQUYNXXWBLB-JUTHHCEFSA-N 0 0 539.566 2.732 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002188458 551788518 /nfs/dbraw/zinc/78/85/18/551788518.db2.gz YXLOQUYNXXWBLB-VVOOWDFBSA-N 0 0 539.566 2.732 50 5 KFBARN Cc1cccn2c1nc1c(cc(S(=O)(=O)c3ccc(Cl)cc3)c(=N)n1CCCN1CCOCC1)c2=O ZINC000002198125 551792300 /nfs/dbraw/zinc/79/23/00/551792300.db2.gz XGDXVCAFKMFZBI-UHFFFAOYSA-N 0 0 528.034 2.646 50 5 KFBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1 ZINC000002234152 551798095 /nfs/dbraw/zinc/79/80/95/551798095.db2.gz WACCYUUOSGOZMP-OAHLLOKOSA-N 0 0 515.389 2.903 50 5 KFBARN N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1 ZINC000002234154 551798178 /nfs/dbraw/zinc/79/81/78/551798178.db2.gz WACCYUUOSGOZMP-HNNXBMFYSA-N 0 0 515.389 2.903 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000002236685 552082955 /nfs/dbraw/zinc/08/29/55/552082955.db2.gz VVOTXFQKMMMIHK-AFHVAHMMSA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000002236688 552082927 /nfs/dbraw/zinc/08/29/27/552082927.db2.gz VVOTXFQKMMMIHK-ZRELAVNMSA-N 0 0 509.540 2.724 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000002276763 552086674 /nfs/dbraw/zinc/08/66/74/552086674.db2.gz RPFFNWSPSWHVFV-WLJFKGHSSA-N 0 0 507.524 2.632 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000002276765 552086584 /nfs/dbraw/zinc/08/65/84/552086584.db2.gz RPFFNWSPSWHVFV-VLOXRPPESA-N 0 0 507.524 2.632 50 5 KFBARN COc1ccc(Cn2cc(Br)c(=O)n(Cc3ccc(OC)c([N+](=O)[O-])c3)c2=O)cc1[N+](=O)[O-] ZINC000002317114 552092948 /nfs/dbraw/zinc/09/29/48/552092948.db2.gz ADTZNIXMKXVFCL-UHFFFAOYSA-N 0 0 521.280 2.703 50 5 KFBARN Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 ZINC000002356519 552100989 /nfs/dbraw/zinc/10/09/89/552100989.db2.gz GIEBUZGMBOANOZ-UHFFFAOYSA-N 0 0 528.034 2.646 50 5 KFBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccccc3Cl)c(=N)n1CCCN1CCOCC1)c2=O ZINC000002423704 552116204 /nfs/dbraw/zinc/11/62/04/552116204.db2.gz XBSWUIUPARJLAY-UHFFFAOYSA-N 0 0 521.021 2.743 50 5 KFBARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)n2N)c1 ZINC000002617360 552137076 /nfs/dbraw/zinc/13/70/76/552137076.db2.gz NTTBPBMQAMBZCI-UHFFFAOYSA-N 0 0 520.593 2.756 50 5 KFBARN Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(Sc4nc[nH]n4)c([N+](=O)[O-])c3)CC2)c1 ZINC000002647448 552145321 /nfs/dbraw/zinc/14/53/21/552145321.db2.gz BFGZGFYYNMGMFK-UHFFFAOYSA-N 0 0 502.578 2.628 50 5 KFBARN CN(CC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000002653106 552147480 /nfs/dbraw/zinc/14/74/80/552147480.db2.gz AGVZFFTWCWMTAO-UHFFFAOYSA-N 0 0 530.993 2.797 50 5 KFBARN COc1cc(-c2nnc(COC(=O)CNC(=O)c3cc(Cl)cc([N+](=O)[O-])c3)o2)cc(OC)c1OC ZINC000002653532 552148033 /nfs/dbraw/zinc/14/80/33/552148033.db2.gz CUFFVBVEXDMIDK-UHFFFAOYSA-N 0 0 506.855 2.797 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000002654827 552148406 /nfs/dbraw/zinc/14/84/06/552148406.db2.gz FXMMAAPHNIIOKB-AWEZNQCLSA-N 0 0 503.489 2.859 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000002654828 552148353 /nfs/dbraw/zinc/14/83/53/552148353.db2.gz FXMMAAPHNIIOKB-CQSZACIVSA-N 0 0 503.489 2.859 50 5 KFBARN NS(=O)(=O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000002682859 552155694 /nfs/dbraw/zinc/15/56/94/552155694.db2.gz BMWPJPWMQJDMDE-CQSZACIVSA-N 0 0 526.811 2.655 50 5 KFBARN NS(=O)(=O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 ZINC000002682860 552155685 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COc1ccc(C(=O)OCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1[N+](=O)[O-] ZINC000013148336 553455803 /nfs/dbraw/zinc/45/58/03/553455803.db2.gz FMSWHZGOFVMHPU-UHFFFAOYSA-N 0 0 507.521 2.582 50 5 KFBARN CCCCN(C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000013163481 553457100 /nfs/dbraw/zinc/45/71/00/553457100.db2.gz FJUFIVYZZSWLHI-UHFFFAOYSA-N 0 0 513.507 2.687 50 5 KFBARN CCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 ZINC000013527262 553469311 /nfs/dbraw/zinc/46/93/11/553469311.db2.gz NXVSODQINPLUSP-OAHLLOKOSA-N 0 0 508.936 2.672 50 5 KFBARN CCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000013527266 553469298 /nfs/dbraw/zinc/46/92/98/553469298.db2.gz NXVSODQINPLUSP-HNNXBMFYSA-N 0 0 508.936 2.672 50 5 KFBARN COc1ccc(CCn2c(=N)c(C(=O)NC[C@@H]3CCCO3)cc3c2nc2c(C)cccn2c3=O)cc1OC ZINC000013779338 553490437 /nfs/dbraw/zinc/49/04/37/553490437.db2.gz OKNNYFBGZAFSPA-IBGZPJMESA-N 0 0 517.586 2.606 50 5 KFBARN 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Cc1ccc(CN2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccccc3[N+](=O)[O-])CC4)CC2)cc1 ZINC000034809655 554009356 /nfs/dbraw/zinc/00/93/56/554009356.db2.gz RLSRJERSWGOKJR-UHFFFAOYSA-N 0 0 502.575 2.712 50 5 KFBARN Cc1ccc(CN2CCN(C(=O)c3n[nH]c4c3CN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC4)CC2)cc1 ZINC000034809656 554009508 /nfs/dbraw/zinc/00/95/08/554009508.db2.gz BADJJWSPROFTTD-UHFFFAOYSA-N 0 0 502.575 2.712 50 5 KFBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000034899508 554024227 /nfs/dbraw/zinc/02/42/27/554024227.db2.gz HNKSITHOSFEJTE-UEVCKROQSA-N 0 0 514.604 2.853 50 5 KFBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 ZINC000034899510 554024209 /nfs/dbraw/zinc/02/42/09/554024209.db2.gz HNKSITHOSFEJTE-WWPVKYPJSA-N 0 0 514.604 2.853 50 5 KFBARN O=C(N[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 ZINC000034900340 554024782 /nfs/dbraw/zinc/02/47/82/554024782.db2.gz IHIYSJGKYVEKRD-DHIUTWEWSA-N 0 0 514.604 2.853 50 5 KFBARN CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@H]23)CC1 ZINC000035894674 554091820 /nfs/dbraw/zinc/09/18/20/554091820.db2.gz OJSRKORJAMKCCE-ISKFKSNPSA-N 0 0 511.554 2.902 50 5 KFBARN CCOC(=O)N1CCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@H]23)CC1 ZINC000035894676 554091823 /nfs/dbraw/zinc/09/18/23/554091823.db2.gz OJSRKORJAMKCCE-LADGPHEKSA-N 0 0 511.554 2.902 50 5 KFBARN COc1ccc(Cl)cc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCN3CCOCC3)[C@@H]2C1 ZINC000035894768 554091761 /nfs/dbraw/zinc/09/17/61/554091761.db2.gz XRDSTSPFVCLJBR-URXFXBBRSA-N 0 0 530.025 2.573 50 5 KFBARN O=C(CN(CCN1CCOCC1)C(=O)C1CCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccco1 ZINC000035946479 554103157 /nfs/dbraw/zinc/10/31/57/554103157.db2.gz YYYATAJGAAFBJV-QHCPKHFHSA-N 0 0 509.563 2.826 50 5 KFBARN O=C(CN(CCN1CCOCC1)C(=O)C1CCC1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccco1 ZINC000035946480 554103186 /nfs/dbraw/zinc/10/31/86/554103186.db2.gz YYYATAJGAAFBJV-HSZRJFAPSA-N 0 0 509.563 2.826 50 5 KFBARN O=C(c1ccc(F)cc1)N1[C@H](C(=O)N2CCCC2)COC12CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000035981796 554117835 /nfs/dbraw/zinc/11/78/35/554117835.db2.gz ZVJCARYZVKOWNS-QFIPXVFZSA-N 0 0 510.522 2.830 50 5 KFBARN O=C(c1ccc(F)cc1)N1[C@@H](C(=O)N2CCCC2)COC12CCN(C(=O)c1cccc([N+](=O)[O-])c1)CC2 ZINC000035981797 554117745 /nfs/dbraw/zinc/11/77/45/554117745.db2.gz ZVJCARYZVKOWNS-JOCHJYFZSA-N 0 0 510.522 2.830 50 5 KFBARN O=C(NCc1ccco1)[C@@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1 ZINC000035986609 554119558 /nfs/dbraw/zinc/11/95/58/554119558.db2.gz QYAHDFMQSLMVEZ-QHCPKHFHSA-N 0 0 518.526 2.978 50 5 KFBARN O=C(NCc1ccco1)[C@H]1COC2(CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)N1C(=O)c1ccccc1 ZINC000035986610 554119542 /nfs/dbraw/zinc/11/95/42/554119542.db2.gz QYAHDFMQSLMVEZ-HSZRJFAPSA-N 0 0 518.526 2.978 50 5 KFBARN Cc1ccc(C(=O)N2[C@H](C(=O)N3CCCC3)COC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)cc1 ZINC000035987628 554121543 /nfs/dbraw/zinc/12/15/43/554121543.db2.gz RNXXJTGRUQMBRB-QHCPKHFHSA-N 0 0 506.559 2.999 50 5 KFBARN Cc1ccc(C(=O)N2[C@@H](C(=O)N3CCCC3)COC23CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC3)cc1 ZINC000035987629 554121466 /nfs/dbraw/zinc/12/14/66/554121466.db2.gz RNXXJTGRUQMBRB-HSZRJFAPSA-N 0 0 506.559 2.999 50 5 KFBARN O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)COc3ccc(OC[C@@H](O)CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)CC2)cc1 ZINC000035999812 554127371 /nfs/dbraw/zinc/12/73/71/554127371.db2.gz FLCJOSDYUGNSBJ-KYJUHHDHSA-N 0 0 636.706 2.627 50 5 KFBARN COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)sc2c1CC[C@@H](C)C2 ZINC000038145498 554267372 /nfs/dbraw/zinc/26/73/72/554267372.db2.gz XJKJYROVZKIMJI-OAHLLOKOSA-N 0 0 536.632 2.513 50 5 KFBARN COC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)sc2c1CC[C@H](C)C2 ZINC000038145499 554267433 /nfs/dbraw/zinc/26/74/33/554267433.db2.gz XJKJYROVZKIMJI-HNNXBMFYSA-N 0 0 536.632 2.513 50 5 KFBARN COc1ccc(N2C(=O)c3ccccc3/C(=C\NNS(=O)(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC ZINC000038146209 554269506 /nfs/dbraw/zinc/26/95/06/554269506.db2.gz LMUVFRNLRFCXNK-XSFVSMFZSA-N 0 0 524.511 2.623 50 5 KFBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000038152230 554272257 /nfs/dbraw/zinc/27/22/57/554272257.db2.gz AWHIEUJBELLPEF-UHFFFAOYSA-N 0 0 529.402 2.885 50 5 KFBARN O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000038152241 554272290 /nfs/dbraw/zinc/27/22/90/554272290.db2.gz CFZQGEVDLOVXKI-UHFFFAOYSA-N 0 0 548.565 2.587 50 5 KFBARN CC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc21 ZINC000040450149 554284869 /nfs/dbraw/zinc/28/48/69/554284869.db2.gz VXFSUXMRYMQSOF-UHFFFAOYSA-N 0 0 509.382 2.777 50 5 KFBARN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000051012093 554328652 /nfs/dbraw/zinc/32/86/52/554328652.db2.gz ZZHGMJPFAQWSKR-CYBMUJFWSA-N 0 0 525.499 2.749 50 5 KFBARN Cn1c(N)c(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2cccc(C(F)(F)F)c2)c(=O)n(C)c1=O ZINC000051103515 554329039 /nfs/dbraw/zinc/32/90/39/554329039.db2.gz MGSYSCCUUFZORA-UHFFFAOYSA-N 0 0 534.476 2.907 50 5 KFBARN O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCCOCC2)cc1 ZINC000055124443 554350376 /nfs/dbraw/zinc/35/03/76/554350376.db2.gz OZUVFJQSSKWTQU-UHFFFAOYSA-N 0 0 532.594 2.887 50 5 KFBARN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc(OC)c1 ZINC000059587251 554407708 /nfs/dbraw/zinc/40/77/08/554407708.db2.gz ODDNWKXMHDIOIV-UHFFFAOYSA-N 0 0 537.529 2.854 50 5 KFBARN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(c3ncccn3)CC2)cc1 ZINC000059587289 554407733 /nfs/dbraw/zinc/40/77/33/554407733.db2.gz WSUYXHSLZQFQSC-UHFFFAOYSA-N 0 0 533.545 2.575 50 5 KFBARN COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1 ZINC000059587293 554407667 /nfs/dbraw/zinc/40/76/67/554407667.db2.gz FZWIYRJVUHJBKT-UHFFFAOYSA-N 0 0 537.529 2.854 50 5 KFBARN COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000059603047 554409364 /nfs/dbraw/zinc/40/93/64/554409364.db2.gz LSUSSZCZKBYMEO-UHFFFAOYSA-N 0 0 572.596 2.822 50 5 KFBARN C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)ccc32)C[C@H](C)O1 ZINC000059608054 554410374 /nfs/dbraw/zinc/41/03/74/554410374.db2.gz JNHBVTAYNIZUBV-USTZCAOPSA-N 0 0 550.655 2.542 50 5 KFBARN C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)oc(=O)c2cc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)ccc32)C[C@H](C)O1 ZINC000059608057 554410538 /nfs/dbraw/zinc/41/05/38/554410538.db2.gz JNHBVTAYNIZUBV-XLAORIBOSA-N 0 0 550.655 2.542 50 5 KFBARN O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCN(CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000059608499 554411317 /nfs/dbraw/zinc/41/13/17/554411317.db2.gz VLHXDHQIQCRNAL-UHFFFAOYSA-N 0 0 526.505 2.908 50 5 KFBARN CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000059608603 554411646 /nfs/dbraw/zinc/41/16/46/554411646.db2.gz BBAXMJBQSLHSJM-UHFFFAOYSA-N 0 0 546.675 2.794 50 5 KFBARN CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCN(c4cc5c(cc4[N+](=O)[O-])n(C)c(=O)n5C)CC3)cc2c1C ZINC000059617087 554413331 /nfs/dbraw/zinc/41/33/31/554413331.db2.gz LVCJXOGFOMHYGN-UHFFFAOYSA-N 0 0 557.585 2.527 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O ZINC000059620771 554414266 /nfs/dbraw/zinc/41/42/66/554414266.db2.gz BZGKMTMWXZYCSE-UHFFFAOYSA-N 0 0 526.571 2.981 50 5 KFBARN O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCOCC1 ZINC000059652180 554419573 /nfs/dbraw/zinc/41/95/73/554419573.db2.gz BLOAYEWJNBZSGG-UHFFFAOYSA-N 0 0 524.555 2.901 50 5 KFBARN COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 ZINC000059652378 554419808 /nfs/dbraw/zinc/41/98/08/554419808.db2.gz LCEKGTFZIVFVRC-UHFFFAOYSA-N 0 0 584.607 2.918 50 5 KFBARN Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2cccc([N+](=O)[O-])c2)cc1 ZINC000059652609 554420160 /nfs/dbraw/zinc/42/01/60/554420160.db2.gz BPKSWOAJZRHQER-UHFFFAOYSA-N 0 0 574.637 2.758 50 5 KFBARN COc1ccc(N2C(=O)c3ccccc3/C(=C\NNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)C2=O)cc1OC ZINC000059874285 554456635 /nfs/dbraw/zinc/45/66/35/554456635.db2.gz XYEPPNLYJKMVIO-XSFVSMFZSA-N 0 0 538.538 2.931 50 5 KFBARN Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nn32)cc1 ZINC000060209114 554502820 /nfs/dbraw/zinc/50/28/20/554502820.db2.gz KGJYDFAMUCRHKP-UHFFFAOYSA-N 0 0 527.588 2.593 50 5 KFBARN Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nn32)cc1 ZINC000060209115 554502753 /nfs/dbraw/zinc/50/27/53/554502753.db2.gz IVKKRAYRKLVSTA-UHFFFAOYSA-N 0 0 527.588 2.593 50 5 KFBARN CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c4ccccc4c(=O)oc3c2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070681102 553604872 /nfs/dbraw/zinc/60/48/72/553604872.db2.gz SBHLOPJFMRUCQH-HOZVGSINSA-N 0 0 556.520 2.717 50 5 biogenic KFBARN O=C(Cn1c(=O)n2nc(-c3ccccc3)c(=O)nc2c2ccccc21)N1CCN(c2ccccc2F)CC1 ZINC000095469512 553701170 /nfs/dbraw/zinc/70/11/70/553701170.db2.gz OMGPLVLJYMRCGU-UHFFFAOYSA-N 0 0 510.529 2.559 50 5 KFBARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1C ZINC000095600001 553705395 /nfs/dbraw/zinc/70/53/95/553705395.db2.gz XSNZEWFMBWEIDD-DNVCBOLYSA-N 0 0 545.492 2.536 50 5 KFBARN Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1C ZINC000095600002 553705320 /nfs/dbraw/zinc/70/53/20/553705320.db2.gz XSNZEWFMBWEIDD-HNAYVOBHSA-N 0 0 545.492 2.536 50 5 KFBARN CCCCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCCCC)cc1[N+](=O)[O-])C2=O ZINC000095725722 553710802 /nfs/dbraw/zinc/71/08/02/553710802.db2.gz CYZDWUBXUKZZOA-UHFFFAOYSA-N 0 0 540.576 2.871 50 5 biogenic KFBARN CC(C)(C)NS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])C2=O ZINC000095742850 553712362 /nfs/dbraw/zinc/71/23/62/553712362.db2.gz GCXZUQALYUVHDP-UHFFFAOYSA-N 0 0 540.576 2.868 50 5 KFBARN CCN(CC)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])C2=O ZINC000095742920 553712706 /nfs/dbraw/zinc/71/27/06/553712706.db2.gz GETHGANAOCCINF-UHFFFAOYSA-N 0 0 540.576 2.775 50 5 KFBARN CCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1OCC(=O)N1CCOCC1 ZINC000095946514 553716115 /nfs/dbraw/zinc/71/61/15/553716115.db2.gz DVFVBOKUEQWJIS-UHFFFAOYSA-N 0 0 521.910 2.680 50 5 KFBARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)C1 ZINC000096021383 553717138 /nfs/dbraw/zinc/71/71/38/553717138.db2.gz HWMSUKFRLOWCFW-LEHBWIKQSA-N 0 0 543.602 2.667 50 5 KFBARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc([N+](=O)[O-])cc4)C3=O)cc2)C1 ZINC000096021385 553717143 /nfs/dbraw/zinc/71/71/43/553717143.db2.gz HWMSUKFRLOWCFW-RYUVBPIJSA-N 0 0 543.602 2.667 50 5 KFBARN CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000096021990 553718667 /nfs/dbraw/zinc/71/86/67/553718667.db2.gz QGYBOQCHPQNCRX-DEOSSOPVSA-N 0 0 547.634 2.528 50 5 KFBARN O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000096022332 553721019 /nfs/dbraw/zinc/72/10/19/553721019.db2.gz NNENMJQTBHICKB-UHFFFAOYSA-N 0 0 559.645 2.695 50 5 KFBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1C ZINC000096203510 553727732 /nfs/dbraw/zinc/72/77/32/553727732.db2.gz XDFQETDHZRRSRR-CQSZACIVSA-N 0 0 502.553 2.831 50 5 KFBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1C ZINC000096203511 553727748 /nfs/dbraw/zinc/72/77/48/553727748.db2.gz XDFQETDHZRRSRR-AWEZNQCLSA-N 0 0 502.553 2.831 50 5 KFBARN CCn1nc(C(=O)NCc2cccnc2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C ZINC000096203539 553727798 /nfs/dbraw/zinc/72/77/98/553727798.db2.gz ZFLOTCRZUCJKRE-UHFFFAOYSA-N 0 0 502.553 2.924 50 5 KFBARN Cc1c(C(=O)N2CCOCC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(C)C ZINC000096203579 553727815 /nfs/dbraw/zinc/72/78/15/553727815.db2.gz YTNDSKYESSNRJJ-UHFFFAOYSA-N 0 0 509.585 2.880 50 5 KFBARN Cc1c(C(=O)NCC(C)C)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203583 553727739 /nfs/dbraw/zinc/72/77/39/553727739.db2.gz FGEKXRXRPSGTLY-UHFFFAOYSA-N 0 0 509.585 2.880 50 5 KFBARN Cc1c(C(=O)N2CCCC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203584 553727794 /nfs/dbraw/zinc/72/77/94/553727794.db2.gz BXDDFSGBQUDXLA-UHFFFAOYSA-N 0 0 507.569 2.730 50 5 KFBARN Cc1c(C(=O)N2CCOCC2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203594 553727770 /nfs/dbraw/zinc/72/77/70/553727770.db2.gz UDWUJBLFOCLBKP-UHFFFAOYSA-N 0 0 507.569 2.730 50 5 KFBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1C(C)C ZINC000096203599 553727702 /nfs/dbraw/zinc/72/77/02/553727702.db2.gz GIUGOWWCCXTKEH-UHFFFAOYSA-N 0 0 521.552 2.921 50 5 KFBARN Cc1c(C(=O)N2CCCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203624 553728075 /nfs/dbraw/zinc/72/80/75/553728075.db2.gz DRVNQVXLADHJKT-UHFFFAOYSA-N 0 0 521.596 2.904 50 5 KFBARN Cc1c(C(=O)NC(C)C)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203626 553728136 /nfs/dbraw/zinc/72/81/36/553728136.db2.gz TUFCMIIKJJVWIZ-UHFFFAOYSA-N 0 0 509.585 2.806 50 5 KFBARN Cc1c(C(=O)NC2CC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000096203629 553728117 /nfs/dbraw/zinc/72/81/17/553728117.db2.gz CDSCKJCQTNYJBR-UHFFFAOYSA-N 0 0 507.569 2.560 50 5 KFBARN Cc1c(C(=O)N2CCOCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1 ZINC000096203649 553728052 /nfs/dbraw/zinc/72/80/52/553728052.db2.gz XDQJUIZMPXHRAF-UHFFFAOYSA-N 0 0 521.596 2.904 50 5 KFBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1C(C)(C)C ZINC000096203653 553728367 /nfs/dbraw/zinc/72/83/67/553728367.db2.gz PHJSEIRTEVMKFS-UHFFFAOYSA-N 0 0 511.601 2.958 50 5 KFBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)(C)C ZINC000096203654 553728320 /nfs/dbraw/zinc/72/83/20/553728320.db2.gz TXYDSPPZXAGMOE-UHFFFAOYSA-N 0 0 509.585 2.808 50 5 KFBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1C(C)(C)C ZINC000096203671 553728384 /nfs/dbraw/zinc/72/83/84/553728384.db2.gz UNCFYNVGERSKPL-UHFFFAOYSA-N 0 0 509.585 2.808 50 5 KFBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC(C)C)nn1-c1ccccc1 ZINC000096203692 553728338 /nfs/dbraw/zinc/72/83/38/553728338.db2.gz PIFXGPBLUBIDMU-UHFFFAOYSA-N 0 0 517.564 2.944 50 5 KFBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1ccccc1 ZINC000096203693 553728341 /nfs/dbraw/zinc/72/83/41/553728341.db2.gz CWGMQKQQYXKJBS-UHFFFAOYSA-N 0 0 515.548 2.698 50 5 KFBARN COCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC2CC2)c1C ZINC000096203700 553728664 /nfs/dbraw/zinc/72/86/64/553728664.db2.gz WZVKNPQAAFOJSZ-UHFFFAOYSA-N 0 0 515.548 2.698 50 5 KFBARN CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1ccccc1 ZINC000096203702 553728628 /nfs/dbraw/zinc/72/86/28/553728628.db2.gz VLQUGXLOGWUYSG-UHFFFAOYSA-N 0 0 517.564 2.946 50 5 KFBARN Cc1c(C(=O)NC[C@@H]2CCCO2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096203795 553728632 /nfs/dbraw/zinc/72/86/32/553728632.db2.gz NQIGHBKFFNDWAD-KRWDZBQOSA-N 0 0 507.569 2.822 50 5 KFBARN Cc1c(C(=O)NC[C@H]2CCCO2)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1 ZINC000096203796 553728646 /nfs/dbraw/zinc/72/86/46/553728646.db2.gz NQIGHBKFFNDWAD-QGZVFWFLSA-N 0 0 507.569 2.822 50 5 KFBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1CC ZINC000096203822 553728654 /nfs/dbraw/zinc/72/86/54/553728654.db2.gz LQSINPIUJUUODM-PBHICJAKSA-N 0 0 509.585 2.898 50 5 KFBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@@H]2CCCO2)nn1CC ZINC000096203823 553728671 /nfs/dbraw/zinc/72/86/71/553728671.db2.gz LQSINPIUJUUODM-YOEHRIQHSA-N 0 0 509.585 2.898 50 5 KFBARN CC[C@@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1CC ZINC000096203824 553728667 /nfs/dbraw/zinc/72/86/67/553728667.db2.gz LQSINPIUJUUODM-RHSMWYFYSA-N 0 0 509.585 2.898 50 5 KFBARN CC[C@H](C)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC[C@H]2CCCO2)nn1CC ZINC000096203825 553728580 /nfs/dbraw/zinc/72/85/80/553728580.db2.gz LQSINPIUJUUODM-WMLDXEAASA-N 0 0 509.585 2.898 50 5 KFBARN CCCNC(=O)c1nn(-c2ccccc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NCCOC)c1C ZINC000096203884 553728868 /nfs/dbraw/zinc/72/88/68/553728868.db2.gz QMKGKRLUKJRLSJ-UHFFFAOYSA-N 0 0 517.564 2.946 50 5 KFBARN COCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)Nc2cccc(C)c2)nn1C ZINC000096278829 553735463 /nfs/dbraw/zinc/73/54/63/553735463.db2.gz VWISJTCFUKSOHL-UHFFFAOYSA-N 0 0 503.537 2.914 50 5 KFBARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000097658179 1059752255 /nfs/dbraw/zinc/75/22/55/1059752255.db2.gz KTEQVNADKPVGKL-HSBHDXMMSA-N 0 0 517.347 2.961 50 5 KFBARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000097658180 1059752195 /nfs/dbraw/zinc/75/21/95/1059752195.db2.gz KTEQVNADKPVGKL-DXTPNHAXSA-N 0 0 517.347 2.961 50 5 KFBARN CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(=O)/c(=C\c4cccc([N+](=O)[O-])c4)sc3=N[C@]12c1ccccc1 ZINC000097952611 553817471 /nfs/dbraw/zinc/81/74/71/553817471.db2.gz VNKFZTBMPACPRI-UBNMZGFOSA-N 0 0 526.578 2.527 50 5 KFBARN CN1C(=O)N(C)[C@@]2(c3ccccc3)Nn3c(=O)/c(=C\c4cccc([N+](=O)[O-])c4)sc3=N[C@@]12c1ccccc1 ZINC000097952612 553817410 /nfs/dbraw/zinc/81/74/10/553817410.db2.gz VNKFZTBMPACPRI-IPDKQNQHSA-N 0 0 526.578 2.527 50 5 KFBARN CN1C(=O)N(C)[C@@]2(c3ccccc3)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n3N[C@@]12c1ccccc1 ZINC000097952613 553817407 /nfs/dbraw/zinc/81/74/07/553817407.db2.gz VNKFZTBMPACPRI-KQAMPPAFSA-N 0 0 526.578 2.527 50 5 KFBARN CN1C(=O)N(C)[C@]2(c3ccccc3)Nn3c(=O)/c(=C\c4cccc([N+](=O)[O-])c4)sc3=N[C@@]12c1ccccc1 ZINC000097952614 553817381 /nfs/dbraw/zinc/81/73/81/553817381.db2.gz VNKFZTBMPACPRI-XPKIUNLXSA-N 0 0 526.578 2.527 50 5 KFBARN CCCCn1nn/c(=N\C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)n1C(=O)c1ccc(OCC)c([N+](=O)[O-])c1 ZINC000097971304 553962277 /nfs/dbraw/zinc/96/22/77/553962277.db2.gz DYWJXFPBIMYIGM-WCWDXBQESA-N 0 0 527.494 2.923 50 5 KFBARN CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccccc1 ZINC000097982378 554001992 /nfs/dbraw/zinc/00/19/92/554001992.db2.gz SQLOGHBGZYRRGI-FQEVSTJZSA-N 0 0 537.616 2.575 50 5 KFBARN CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccccc1 ZINC000097982379 554001897 /nfs/dbraw/zinc/00/18/97/554001897.db2.gz SQLOGHBGZYRRGI-HXUWFJFHSA-N 0 0 537.616 2.575 50 5 KFBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 ZINC000097982462 554002569 /nfs/dbraw/zinc/00/25/69/554002569.db2.gz PANSBUZYNOIDHC-UHFFFAOYSA-N 0 0 582.620 2.811 50 5 KFBARN O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O ZINC000097985884 554023400 /nfs/dbraw/zinc/02/34/00/554023400.db2.gz MSFTXCWPMYDUNK-RQZCQDPDSA-N 0 0 514.903 2.697 50 5 KFBARN O=c1oc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2c2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc21 ZINC000097987816 554027265 /nfs/dbraw/zinc/02/72/65/554027265.db2.gz CQWWVQUJOPSCJX-UHFFFAOYSA-N 0 0 646.751 2.758 50 5 KFBARN 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 ZINC000098001519 554052782 /nfs/dbraw/zinc/05/27/82/554052782.db2.gz WSLIXNUYFJKJIW-OYWYANMWSA-N 0 0 518.309 2.910 50 5 KFBARN 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 ZINC000098001520 554052783 /nfs/dbraw/zinc/05/27/83/554052783.db2.gz WSLIXNUYFJKJIW-XDTJVVMOSA-N 0 0 518.309 2.910 50 5 KFBARN 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 ZINC000098007403 554064191 /nfs/dbraw/zinc/06/41/91/554064191.db2.gz LGFPKEPPOVZXMQ-LXNFZLTFSA-N 0 0 593.681 2.862 50 5 KFBARN 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 ZINC000098007405 554064253 /nfs/dbraw/zinc/06/42/53/554064253.db2.gz LGFPKEPPOVZXMQ-DGJHXPQASA-N 0 0 593.681 2.862 50 5 KFBARN CCOC(=O)CN1c2ccc(Br)cc2[C@@]2(OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)C1=O ZINC000098007805 554064480 /nfs/dbraw/zinc/06/44/80/554064480.db2.gz KFVRYKUKFGPFRR-OAQYLSRUSA-N 0 0 517.292 2.660 50 5 KFBARN CCOC(=O)CN1c2ccc(Br)cc2[C@]2(OC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)C1=O ZINC000098007807 554064466 /nfs/dbraw/zinc/06/44/66/554064466.db2.gz KFVRYKUKFGPFRR-NRFANRHFSA-N 0 0 517.292 2.660 50 5 KFBARN O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(F)c4ccccc43)CC2)c([N+](=O)[O-])c1)N1CCOCC1 ZINC000098008278 554067195 /nfs/dbraw/zinc/06/71/95/554067195.db2.gz RDXWRFPPDJDURM-UHFFFAOYSA-N 0 0 528.562 2.870 50 5 KFBARN Cc1ccc(S(=O)(=O)N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(Cc5ccccc5)C4=O)[C@@H]3C2)cc1 ZINC000098008942 554068136 /nfs/dbraw/zinc/06/81/36/554068136.db2.gz VAGGUHDHAWCTHH-ABYGYWHVSA-N 0 0 589.630 2.604 50 5 KFBARN 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/nfs/dbraw/zinc/48/72/33/554487233.db2.gz CHABWPRRVBOUAI-NWKGEQBZSA-N 0 0 537.550 2.640 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100840054 554488138 /nfs/dbraw/zinc/48/81/38/554488138.db2.gz QWPVZSMIEZCCHM-FJWZAKCXSA-N 0 0 537.550 2.640 50 5 KFBARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000100840056 554488133 /nfs/dbraw/zinc/48/81/33/554488133.db2.gz QWPVZSMIEZCCHM-RQLGBQGVSA-N 0 0 537.550 2.640 50 5 KFBARN COC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc2c(ccc3ccccc32)oc1=O ZINC000100876739 554504580 /nfs/dbraw/zinc/50/45/80/554504580.db2.gz AWOVQHNOONMTBZ-LCUIJRPUSA-N 0 0 523.548 2.524 50 5 KFBARN CCOC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000100877564 554505569 /nfs/dbraw/zinc/50/55/69/554505569.db2.gz MTSZIENJTHHZNL-XDOYNYLZSA-N 0 0 520.570 2.777 50 5 KFBARN CCOC(=O)Cn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc2c(ccc3ccccc32)oc1=O ZINC000100877582 554505579 /nfs/dbraw/zinc/50/55/79/554505579.db2.gz GZDWRGUIZRXPMS-RFBIWTDZSA-N 0 0 537.575 2.914 50 5 KFBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3ccncc3)c2=N)cc1OC ZINC000100929500 554526161 /nfs/dbraw/zinc/52/61/61/554526161.db2.gz AAGVQEYKOAENGJ-UHFFFAOYSA-N 0 0 524.581 2.870 50 5 KFBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(Cc3cccnc3)c2=N)cc1OC ZINC000100929576 554526159 /nfs/dbraw/zinc/52/61/59/554526159.db2.gz YTRPGNFADFGSGF-UHFFFAOYSA-N 0 0 524.581 2.870 50 5 KFBARN COc1ccc(CCn2c(=N)c(C(=O)NCc3cccnc3)cc3c2nc2ccccn2c3=O)cc1OC ZINC000100930087 554526425 /nfs/dbraw/zinc/52/64/25/554526425.db2.gz CWXFYRXQDBQVRC-UHFFFAOYSA-N 0 0 510.554 2.714 50 5 KFBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100982216 554547728 /nfs/dbraw/zinc/54/77/28/554547728.db2.gz IWUMFZSGJQKUIC-MUUNZHRXSA-N 0 0 628.704 2.951 50 5 KFBARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100982217 554547667 /nfs/dbraw/zinc/54/76/67/554547667.db2.gz IWUMFZSGJQKUIC-NDEPHWFRSA-N 0 0 628.704 2.951 50 5 KFBARN COc1ccc(Cn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c2nc2ccccn2c3=O)cc1 ZINC000101039805 554567375 /nfs/dbraw/zinc/56/73/75/554567375.db2.gz RRGWZXAHIFZIGT-UHFFFAOYSA-N 0 0 509.522 2.844 50 5 KFBARN COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CC2)cc1 ZINC000101074173 554576762 /nfs/dbraw/zinc/57/67/62/554576762.db2.gz XQVXIRHBNZNPNI-SANMLTNESA-N 0 0 535.601 2.852 50 5 KFBARN COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)C2CC2)cc1 ZINC000101074180 554576796 /nfs/dbraw/zinc/57/67/96/554576796.db2.gz XQVXIRHBNZNPNI-AREMUKBSSA-N 0 0 535.601 2.852 50 5 KFBARN COCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1ccccn1c2=O ZINC000101075432 554577245 /nfs/dbraw/zinc/57/72/45/554577245.db2.gz XAKIUMFRPHLKLE-UHFFFAOYSA-N 0 0 503.378 2.760 50 5 KFBARN CCOCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1ccccn1c2=O ZINC000101094339 554583725 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000101126510 554645693 /nfs/dbraw/zinc/64/56/93/554645693.db2.gz IPBXFUUTIYXVPD-NWKGEQBZSA-N 0 0 537.550 2.640 50 5 KFBARN CCOCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c1nc1c(C)cccn1c2=O ZINC000101128780 554647092 /nfs/dbraw/zinc/64/70/92/554647092.db2.gz NUCSPEAYODSWMR-UHFFFAOYSA-N 0 0 519.602 2.853 50 5 KFBARN COCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c1nc1c(C)cccn1c2=O ZINC000101161893 554659845 /nfs/dbraw/zinc/65/98/45/554659845.db2.gz IZQHVYWNWXQGCN-UHFFFAOYSA-N 0 0 503.378 2.679 50 5 KFBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C[C@@H]3CCCO3)c2=N)cc1OC ZINC000101163314 554660599 /nfs/dbraw/zinc/66/05/99/554660599.db2.gz LJWXZQZPDNECPF-IBGZPJMESA-N 0 0 517.586 2.606 50 5 KFBARN COc1ccc(CCNC(=O)c2cc3c(nc4c(C)cccn4c3=O)n(C[C@H]3CCCO3)c2=N)cc1OC ZINC000101163318 554660589 /nfs/dbraw/zinc/66/05/89/554660589.db2.gz LJWXZQZPDNECPF-LJQANCHMSA-N 0 0 517.586 2.606 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCCN1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000101165413 554661017 /nfs/dbraw/zinc/66/10/17/554661017.db2.gz UACZHXRJBAQXAZ-NSNOHRKYSA-N 0 0 527.331 2.797 50 5 KFBARN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)C[C@@H]1C ZINC000101214291 554680536 /nfs/dbraw/zinc/68/05/36/554680536.db2.gz SFJZVTNDVGDUHS-KRWDZBQOSA-N 0 0 563.084 2.719 50 5 KFBARN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n2)C[C@H]1C ZINC000101214297 554680692 /nfs/dbraw/zinc/68/06/92/554680692.db2.gz SFJZVTNDVGDUHS-QGZVFWFLSA-N 0 0 563.084 2.719 50 5 KFBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCCOC(C)C)c2=N)cc1OC ZINC000101238137 554692793 /nfs/dbraw/zinc/69/27/93/554692793.db2.gz BRLNHECNPHRQQE-UHFFFAOYSA-N 0 0 519.602 2.933 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O ZINC000101266725 554699251 /nfs/dbraw/zinc/69/92/51/554699251.db2.gz ZZXYAPDBDOHMBV-OKILXGFUSA-N 0 0 549.631 2.989 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O ZINC000101266728 554699245 /nfs/dbraw/zinc/69/92/45/554699245.db2.gz ZZXYAPDBDOHMBV-KBPBESRZSA-N 0 0 549.631 2.989 50 5 KFBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O ZINC000101266729 554699296 /nfs/dbraw/zinc/69/92/96/554699296.db2.gz ZZXYAPDBDOHMBV-ZIAGYGMSSA-N 0 0 549.631 2.989 50 5 KFBARN COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1OC ZINC000101319238 554726909 /nfs/dbraw/zinc/72/69/09/554726909.db2.gz OLFUTRPTBOMWTJ-UHFFFAOYSA-N 0 0 524.555 2.557 50 5 KFBARN COc1ccc(CCNC(=O)Cn2c(=O)c3sccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1OC ZINC000101319403 554727166 /nfs/dbraw/zinc/72/71/66/554727166.db2.gz ZSTSWYDOPRVVLX-UHFFFAOYSA-N 0 0 524.555 2.557 50 5 KFBARN COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1OC ZINC000101330018 554730628 /nfs/dbraw/zinc/73/06/28/554730628.db2.gz ITYQVFFJFFGCBP-UHFFFAOYSA-N 0 0 532.553 2.886 50 5 KFBARN COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c2=O)cc1OC ZINC000101330042 554730686 /nfs/dbraw/zinc/73/06/86/554730686.db2.gz YYCANARVVWMHPB-UHFFFAOYSA-N 0 0 532.553 2.886 50 5 KFBARN COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000101378050 554747346 /nfs/dbraw/zinc/74/73/46/554747346.db2.gz LCVLURFDIYGCJN-INIZCTEOSA-N 0 0 539.538 2.793 50 5 KFBARN COc1cc(C(=O)N[C@H](CCSC)C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc(OC)c1OC ZINC000101378054 554747335 /nfs/dbraw/zinc/74/73/35/554747335.db2.gz LCVLURFDIYGCJN-MRXNPFEDSA-N 0 0 539.538 2.793 50 5 KFBARN CCC1=C(C(=O)OC)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)N3CCN(C(C)=O)CC3)=CSC2=N1 ZINC000101440235 554772930 /nfs/dbraw/zinc/77/29/30/554772930.db2.gz AWMZSOGQLIKROX-QFIPXVFZSA-N 0 0 513.576 2.814 50 5 KFBARN CCC1=C(C(=O)OC)[C@@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)N3CCN(C(C)=O)CC3)=CSC2=N1 ZINC000101440237 554772936 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