smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])c3)o2)cc1 ZINC000039754855 569811366 /nfs/dbraw/zinc/81/13/66/569811366.db2.gz CZVVQHAMZRFCIT-UHFFFAOYSA-N 0 2 495.473 3.707 40 5 JHBBLN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2O)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000408777286 570040544 /nfs/dbraw/zinc/04/05/44/570040544.db2.gz XNGNZUVYGLVMRW-FJWZAKCXSA-N 0 2 487.562 3.994 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409312071 570199236 /nfs/dbraw/zinc/19/92/36/570199236.db2.gz JSVBKQXGVLCCJN-YVMONPNESA-N 0 2 466.450 3.609 40 5 JHBBLN COc1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409321961 570201336 /nfs/dbraw/zinc/20/13/36/570201336.db2.gz IGYCPOBVBBGKJH-ALCCZGGFSA-N 0 2 471.338 3.584 40 5 JHBBLN COc1ccc(Br)cc1[C@H]1[C@@H]([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408565147 570203030 /nfs/dbraw/zinc/20/30/30/570203030.db2.gz HZANETTVDISQCT-HKJQZYRSSA-N 0 2 458.312 3.512 40 5 JHBBLN COc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408565147 570203031 /nfs/dbraw/zinc/20/30/31/570203031.db2.gz HZANETTVDISQCT-HKJQZYRSSA-N 0 2 458.312 3.512 40 5 JHBBLN COc1cc(Br)c([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566858 570203811 /nfs/dbraw/zinc/20/38/11/570203811.db2.gz POMWKCYUQMHMSG-AQZFEABFSA-N 0 2 488.338 3.521 40 5 JHBBLN COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566858 570203814 /nfs/dbraw/zinc/20/38/14/570203814.db2.gz POMWKCYUQMHMSG-AQZFEABFSA-N 0 2 488.338 3.521 40 5 JHBBLN O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)o1 ZINC000002747244 554324645 /nfs/dbraw/zinc/32/46/45/554324645.db2.gz WFEWMOIMKVJQIO-QGZVFWFLSA-N 0 2 457.240 3.862 40 5 JHBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000022707355 555943970 /nfs/dbraw/zinc/94/39/70/555943970.db2.gz QMTFTZQQRYOBIX-UHFFFAOYSA-N 0 2 471.322 3.571 40 5 JHBBLN O=C(CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(Br)cc1 ZINC000408962013 570086292 /nfs/dbraw/zinc/08/62/92/570086292.db2.gz FMHDEEIBIHCYKZ-NVNXTCNLSA-N 0 2 478.280 3.738 40 5 JHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000409316300 570200363 /nfs/dbraw/zinc/20/03/63/570200363.db2.gz YJURFFNBYDXJTC-VURMDHGXSA-N 0 2 454.395 3.852 40 5 JHBBLN CN1C[C@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)[C@@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408566003 570203659 /nfs/dbraw/zinc/20/36/59/570203659.db2.gz MODWHTDXURENOY-QFZRFWILSA-N 0 2 474.473 3.696 40 5 JHBBLN COc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408569693 570204515 /nfs/dbraw/zinc/20/45/15/570204515.db2.gz XABLNNCRZMLGFU-PBNJOUANSA-N 0 2 488.338 3.521 40 5 JHBBLN O=C(Nc1nnc(-c2ccccc2)o1)c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000039750616 569811362 /nfs/dbraw/zinc/81/13/62/569811362.db2.gz UTIUICDIMQWNGX-UHFFFAOYSA-N 0 2 465.447 3.698 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccc2ccccc21 ZINC000107793163 569857427 /nfs/dbraw/zinc/85/74/27/569857427.db2.gz KYDZMAHEIMAQRX-PKNBQFBNSA-N 0 2 459.414 3.523 40 5 JHBBLN Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)C(C)C)cc1 ZINC000409169606 570154392 /nfs/dbraw/zinc/15/43/92/570154392.db2.gz RBXDXCVIZGZXKT-FQEVSTJZSA-N 0 2 498.565 3.595 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000408565015 570202905 /nfs/dbraw/zinc/20/29/05/570202905.db2.gz HDIWZAAAUUPMLG-GJECAEJISA-N 0 2 477.492 3.935 40 5 JHBBLN CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408567641 570204126 /nfs/dbraw/zinc/20/41/26/570204126.db2.gz QYAVBWJZJLUWKP-ZJDLJICXSA-N 0 2 472.339 3.902 40 5 JHBBLN CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567641 570204127 /nfs/dbraw/zinc/20/41/27/570204127.db2.gz QYAVBWJZJLUWKP-ZJDLJICXSA-N 0 2 472.339 3.902 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000408565017 570202892 /nfs/dbraw/zinc/20/28/92/570202892.db2.gz HDIWZAAAUUPMLG-SQOVJYTMSA-N 0 2 477.492 3.935 40 5 JHBBLN Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000408907523 570071300 /nfs/dbraw/zinc/07/13/00/570071300.db2.gz QCAKFQWSFLOKPW-UHFFFAOYSA-N 0 2 461.521 3.813 40 5 JHBBLN CN1C[C@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)[C@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408566002 570203587 /nfs/dbraw/zinc/20/35/87/570203587.db2.gz MODWHTDXURENOY-PBXXJUDPSA-N 0 2 474.473 3.696 40 5 JHBBLN CCOc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408567635 570204171 /nfs/dbraw/zinc/20/41/71/570204171.db2.gz QYAVBWJZJLUWKP-UFGBVDADSA-N 0 2 472.339 3.902 40 5 JHBBLN CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567635 570204172 /nfs/dbraw/zinc/20/41/72/570204172.db2.gz QYAVBWJZJLUWKP-UFGBVDADSA-N 0 2 472.339 3.902 40 5 JHBBLN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2O)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000058865127 195385610 /nfs/dbraw/zinc/38/56/10/195385610.db2.gz YWOKQAFSJTYMSC-XSZPGNIMSA-N 0 2 481.533 3.933 40 5 JHBBLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000408906528 570070804 /nfs/dbraw/zinc/07/08/04/570070804.db2.gz GQZUHHXLCMVHBG-UHFFFAOYSA-N 0 2 491.547 3.822 40 5 JHBBLN CCCOc1c(I)cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OCC ZINC000409316321 570200304 /nfs/dbraw/zinc/20/03/04/570200304.db2.gz YMWBPSUBKKCWGX-AATRIKPKSA-N 0 2 487.250 3.759 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccn1 ZINC000409322536 570201434 /nfs/dbraw/zinc/20/14/34/570201434.db2.gz LTIIVHTZTBOATH-WAYWQWQTSA-N 0 2 475.255 3.712 40 5 JHBBLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000408706176 570025110 /nfs/dbraw/zinc/02/51/10/570025110.db2.gz WRIQAHOZJZZFSS-UHFFFAOYSA-N 0 2 491.547 3.822 40 5 JHBBLN CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000409152310 570149411 /nfs/dbraw/zinc/14/94/11/570149411.db2.gz AUCBAJYYEPYCJT-UHFFFAOYSA-N 0 2 463.903 3.875 40 5 JHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C ZINC000409161414 570152110 /nfs/dbraw/zinc/15/21/10/570152110.db2.gz UTKXVYZFRDFYAR-HXUWFJFHSA-N 0 2 498.565 3.770 40 5 JHBBLN O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)o1 ZINC000002747243 554324661 /nfs/dbraw/zinc/32/46/61/554324661.db2.gz WFEWMOIMKVJQIO-KRWDZBQOSA-N 0 2 457.240 3.862 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000108288850 569859454 /nfs/dbraw/zinc/85/94/54/569859454.db2.gz UTIYSQSLXMJQSW-QHHAFSJGSA-N 0 2 478.244 3.676 40 5 JHBBLN O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000142842155 569867562 /nfs/dbraw/zinc/86/75/62/569867562.db2.gz MTJIZKBBRQHNMH-GJFKPFFXSA-N 0 2 481.533 3.933 40 5 JHBBLN COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)cc1 ZINC000409221129 570174444 /nfs/dbraw/zinc/17/44/44/570174444.db2.gz LGIBDRHQLVQEDK-VIZOYTHASA-N 0 2 463.855 3.637 40 5 JHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409315656 570200127 /nfs/dbraw/zinc/20/01/27/570200127.db2.gz WHQMJSLZMJYTEX-UXBLZVDNSA-N 0 2 466.450 3.691 40 5 JHBBLN Cc1ccc(S(=O)(=O)Nc2cc(F)c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004202248 525594762 /nfs/dbraw/zinc/59/47/62/525594762.db2.gz BCMRZDOSXXSLEV-UHFFFAOYSA-N 0 2 479.511 3.952 40 5 JHBBLN COc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)o2)cc1 ZINC000009062227 554879455 /nfs/dbraw/zinc/87/94/55/554879455.db2.gz ONQAPMFQDDHCOI-UHFFFAOYSA-N 0 2 495.473 3.707 40 5 JHBBLN Cc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000013969190 555666128 /nfs/dbraw/zinc/66/61/28/555666128.db2.gz KTSPXCQLDCOQIN-UHFFFAOYSA-N 0 2 461.521 3.813 40 5 JHBBLN Cn1[n-]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[nH]n(C)c2=O)c2ccccc2[N+](=O)[O-])c1=O ZINC000102953759 569829861 /nfs/dbraw/zinc/82/98/61/569829861.db2.gz RKZLNEOKGFCKLH-GOTSBHOMSA-N 0 2 481.512 3.663 40 5 JHBBLN Cn1[nH]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[nH]n(C)c2=O)c2ccccc2[N+](=O)[O-])c1=O ZINC000102953759 569829862 /nfs/dbraw/zinc/82/98/62/569829862.db2.gz RKZLNEOKGFCKLH-GOTSBHOMSA-N 0 2 481.512 3.663 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000408565391 570203387 /nfs/dbraw/zinc/20/33/87/570203387.db2.gz KGJMDEKBABPRQW-LNXUECGXSA-N 0 2 477.492 3.935 40 5 JHBBLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O)Nc1ccccc1F ZINC000408931231 570080017 /nfs/dbraw/zinc/08/00/17/570080017.db2.gz ISAKCUHOCHDALD-NSIKDUERSA-N 0 2 451.819 3.768 40 5 JHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409305290 570197746 /nfs/dbraw/zinc/19/77/46/570197746.db2.gz UXAYIEDSBMHELW-UTCJRWHESA-N 0 2 485.365 3.974 40 5 JHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000409322946 570201473 /nfs/dbraw/zinc/20/14/73/570201473.db2.gz LYPPNNGWIHZCDC-UITAMQMPSA-N 0 2 454.395 3.852 40 5 JHBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OCC ZINC000408570201 570204534 /nfs/dbraw/zinc/20/45/34/570204534.db2.gz ZTTHTBLDOUQSQL-PRPYNDMISA-N 0 2 490.354 3.768 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OC(=O)c1cccs1 ZINC000033726393 569632335 /nfs/dbraw/zinc/63/23/35/569632335.db2.gz MUNWYBURORLGPY-SNAWJCMRSA-N 0 2 494.279 3.606 40 5 JHBBLN CCc1ccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2OC)cc1 ZINC000409319198 570200771 /nfs/dbraw/zinc/20/07/71/570200771.db2.gz BXGFIQZHAWTYNX-UXBLZVDNSA-N 0 2 466.450 3.555 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000408565020 570202883 /nfs/dbraw/zinc/20/28/83/570202883.db2.gz HDIWZAAAUUPMLG-ZNCVFPSASA-N 0 2 477.492 3.935 40 5 JHBBLN COc1ccc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br ZINC000408564935 570202943 /nfs/dbraw/zinc/20/29/43/570202943.db2.gz GOILNJUYHLMTIB-GZMOKQHVSA-N 0 2 458.312 3.512 40 5 JHBBLN CCOc1ccc(Br)cc1[C@H]1[C@@H]([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567626 570204135 /nfs/dbraw/zinc/20/41/35/570204135.db2.gz QYAVBWJZJLUWKP-RJJVWVDVSA-N 0 2 472.339 3.902 40 5 JHBBLN CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567626 570204136 /nfs/dbraw/zinc/20/41/36/570204136.db2.gz QYAVBWJZJLUWKP-RJJVWVDVSA-N 0 2 472.339 3.902 40 5 JHBBLN COc1ccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000039773578 569812031 /nfs/dbraw/zinc/81/20/31/569812031.db2.gz GNORXBFGFYZGBE-UHFFFAOYSA-N 0 2 495.473 3.707 40 5 JHBBLN Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)C(C)C)cc1 ZINC000409169610 570154439 /nfs/dbraw/zinc/15/44/39/570154439.db2.gz RBXDXCVIZGZXKT-HXUWFJFHSA-N 0 2 498.565 3.595 40 5 JHBBLN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408564938 570202868 /nfs/dbraw/zinc/20/28/68/570202868.db2.gz GOILNJUYHLMTIB-SFFNPBHPSA-N 0 2 458.312 3.512 40 5 JHBBLN COc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408565148 570202994 /nfs/dbraw/zinc/20/29/94/570202994.db2.gz HZANETTVDISQCT-KRQVXIAISA-N 0 2 458.312 3.512 40 5 JHBBLN COc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408565148 570202996 /nfs/dbraw/zinc/20/29/96/570202996.db2.gz HZANETTVDISQCT-KRQVXIAISA-N 0 2 458.312 3.512 40 5 JHBBLN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccccc1[N+](=O)[O-] ZINC000032116550 556424224 /nfs/dbraw/zinc/42/42/24/556424224.db2.gz COWQGSUQUWTRQH-UHFFFAOYSA-N 0 2 475.118 3.952 40 5 JHBBLN CCOc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Br)c1OCC ZINC000408570203 570204590 /nfs/dbraw/zinc/20/45/90/570204590.db2.gz ZTTHTBLDOUQSQL-UPNLOYSTSA-N 0 2 490.354 3.768 40 5 JHBBLN COc1ccc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br ZINC000408564937 570202945 /nfs/dbraw/zinc/20/29/45/570202945.db2.gz GOILNJUYHLMTIB-KRQVXIAISA-N 0 2 458.312 3.512 40 5 JHBBLN COc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1Br ZINC000408564936 570202947 /nfs/dbraw/zinc/20/29/47/570202947.db2.gz GOILNJUYHLMTIB-HKJQZYRSSA-N 0 2 458.312 3.512 40 5 JHBBLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003076346 194224418 /nfs/dbraw/zinc/22/44/18/194224418.db2.gz UZHGGVFOHMQXPS-UHFFFAOYSA-N 0 2 461.022 3.986 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 ZINC000033409596 521984866 /nfs/dbraw/zinc/98/48/66/521984866.db2.gz OGOJPAINFYFCSC-FPLPWBNLSA-N 0 2 474.267 3.904 40 5 JHBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225742927 570019185 /nfs/dbraw/zinc/01/91/85/570019185.db2.gz PGPRALCCZQWPLL-UHFFFAOYSA-N 0 2 471.516 3.829 40 5 JHBBLN CN1C[C@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)[C@@H]([N+](=O)[O-])[C@@]12C(=O)Nc1ccccc12 ZINC000408566006 570203631 /nfs/dbraw/zinc/20/36/31/570203631.db2.gz MODWHTDXURENOY-XRODADMRSA-N 0 2 474.473 3.696 40 5 JHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409304238 570197502 /nfs/dbraw/zinc/19/75/02/570197502.db2.gz QODAYGOUNZLREX-TWGQIWQCSA-N 0 2 480.477 3.999 40 5 JHBBLN COc1cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OC ZINC000408569694 570204476 /nfs/dbraw/zinc/20/44/76/570204476.db2.gz XABLNNCRZMLGFU-UPSSIMKTSA-N 0 2 488.338 3.521 40 5 JHBBLN O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O)Nc1cccc(F)c1 ZINC000409230286 570177617 /nfs/dbraw/zinc/17/76/17/570177617.db2.gz CXTPVUYMCKOWMW-LHHJGKSTSA-N 0 2 451.819 3.768 40 5 JHBBLN COc1ccc(Br)cc1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@H]1[N+](=O)[O-] ZINC000408565146 570203089 /nfs/dbraw/zinc/20/30/89/570203089.db2.gz HZANETTVDISQCT-GZMOKQHVSA-N 0 2 458.312 3.512 40 5 JHBBLN COc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408565146 570203091 /nfs/dbraw/zinc/20/30/91/570203091.db2.gz HZANETTVDISQCT-GZMOKQHVSA-N 0 2 458.312 3.512 40 5 JHBBLN COc1cc(Br)c([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408567088 570203875 /nfs/dbraw/zinc/20/38/75/570203875.db2.gz POMWKCYUQMHMSG-SZFLOTBDSA-N 0 2 488.338 3.521 40 5 JHBBLN COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408567088 570203876 /nfs/dbraw/zinc/20/38/76/570203876.db2.gz POMWKCYUQMHMSG-SZFLOTBDSA-N 0 2 488.338 3.521 40 5 JHBBLN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2O)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000058865130 195385567 /nfs/dbraw/zinc/38/55/67/195385567.db2.gz YWOKQAFSJTYMSC-XXMKCSCWSA-N 0 2 481.533 3.933 40 5 JHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])[nH]1 ZINC000033626758 569629113 /nfs/dbraw/zinc/62/91/13/569629113.db2.gz QELNWOUUDNVKIB-FNORWQNLSA-N 0 2 489.238 3.804 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1cccc(Br)c1 ZINC000035131342 569675339 /nfs/dbraw/zinc/67/53/39/569675339.db2.gz BBOURLTVYGBYEB-FNORWQNLSA-N 0 2 488.250 3.544 40 5 JHBBLN Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)C(C)C)c1 ZINC000409173480 570155872 /nfs/dbraw/zinc/15/58/72/570155872.db2.gz ISFMLGKYYGWGAW-FQEVSTJZSA-N 0 2 498.565 3.595 40 5 JHBBLN O=C(CN1C(=O)SC(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O)c1ccc(Br)cc1 ZINC000409223672 570175271 /nfs/dbraw/zinc/17/52/71/570175271.db2.gz JEXUZPBUKNEWIU-LZYBPNLTSA-N 0 2 463.265 3.982 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OC(=O)c1ccccc1Br ZINC000035107633 569674988 /nfs/dbraw/zinc/67/49/88/569674988.db2.gz NRYSTRBVPULPRC-SOFGYWHQSA-N 0 2 488.250 3.544 40 5 JHBBLN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409315388 570200070 /nfs/dbraw/zinc/20/00/70/570200070.db2.gz IPYMIOCOTPWBDY-DJWKRKHSSA-N 0 2 471.338 3.584 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408566130 570203559 /nfs/dbraw/zinc/20/35/59/570203559.db2.gz MXRLJPUJFGMNGY-PRPYNDMISA-N 0 2 490.354 3.768 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OCC ZINC000408566130 570203560 /nfs/dbraw/zinc/20/35/60/570203560.db2.gz MXRLJPUJFGMNGY-PRPYNDMISA-N 0 2 490.354 3.768 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC ZINC000408566125 570203635 /nfs/dbraw/zinc/20/36/35/570203635.db2.gz MXRLJPUJFGMNGY-FSJXIACGSA-N 0 2 490.354 3.768 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OCC ZINC000408566125 570203637 /nfs/dbraw/zinc/20/36/37/570203637.db2.gz MXRLJPUJFGMNGY-FSJXIACGSA-N 0 2 490.354 3.768 40 5 JHBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000014270371 555762634 /nfs/dbraw/zinc/76/26/34/555762634.db2.gz GDYVNTRHPZONFK-UHFFFAOYSA-N 0 2 471.322 3.571 40 5 JHBBLN Cn1[nH]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[nH]n(C)c2=O)c2ccccc2[N+](=O)[O-])c1=O ZINC000016958922 556189607 /nfs/dbraw/zinc/18/96/07/556189607.db2.gz RKZLNEOKGFCKLH-NOTZXAQLSA-N 0 2 481.512 3.663 40 5 JHBBLN O=c1/c(=C\c2cc([N+](=O)[O-])ccc2O)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000408777291 570040583 /nfs/dbraw/zinc/04/05/83/570040583.db2.gz XNGNZUVYGLVMRW-RQLGBQGVSA-N 0 2 487.562 3.994 40 5 JHBBLN O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000409170209 570154674 /nfs/dbraw/zinc/15/46/74/570154674.db2.gz URRIBKRJRMYLFL-UHFFFAOYSA-N 0 2 456.480 3.916 40 5 JHBBLN O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1Br ZINC000409328641 570203103 /nfs/dbraw/zinc/20/31/03/570203103.db2.gz ZGLCAGPUVFMOHF-OVCLIPMQSA-N 0 2 478.280 3.738 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000408565392 570203319 /nfs/dbraw/zinc/20/33/19/570203319.db2.gz KGJMDEKBABPRQW-VFHOHQAYSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(Br)c1OC ZINC000408569696 570204456 /nfs/dbraw/zinc/20/44/56/570204456.db2.gz XABLNNCRZMLGFU-ZMUPPCTCSA-N 0 2 488.338 3.521 40 5 JHBBLN O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000009062088 554879306 /nfs/dbraw/zinc/87/93/06/554879306.db2.gz GWBASUNEDYTOFT-UHFFFAOYSA-N 0 2 465.447 3.698 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408565407 570203325 /nfs/dbraw/zinc/20/33/25/570203325.db2.gz KLFMHNWXXXPPDY-LNXUECGXSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1F ZINC000408565014 570202912 /nfs/dbraw/zinc/20/29/12/570202912.db2.gz HDIWZAAAUUPMLG-FODJJAHYSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1ccc(Br)cc1[C@H]1[C@@H]([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408565149 570203051 /nfs/dbraw/zinc/20/30/51/570203051.db2.gz HZANETTVDISQCT-SFFNPBHPSA-N 0 2 458.312 3.512 40 5 JHBBLN COc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408565149 570203052 /nfs/dbraw/zinc/20/30/52/570203052.db2.gz HZANETTVDISQCT-SFFNPBHPSA-N 0 2 458.312 3.512 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408566128 570203548 /nfs/dbraw/zinc/20/35/48/570203548.db2.gz MXRLJPUJFGMNGY-OTPBECDQSA-N 0 2 490.354 3.768 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OCC ZINC000408566128 570203550 /nfs/dbraw/zinc/20/35/50/570203550.db2.gz MXRLJPUJFGMNGY-OTPBECDQSA-N 0 2 490.354 3.768 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000408565393 570203371 /nfs/dbraw/zinc/20/33/71/570203371.db2.gz KGJMDEKBABPRQW-YLORPAJWSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408565412 570203398 /nfs/dbraw/zinc/20/33/98/570203398.db2.gz KLFMHNWXXXPPDY-YQIFXUADSA-N 0 2 477.492 3.935 40 5 JHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cc(I)ccc1Cl ZINC000037090553 569781290 /nfs/dbraw/zinc/78/12/90/569781290.db2.gz SDEZGGNTEKMABE-UHFFFAOYSA-N 0 2 477.667 3.685 40 5 JHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000409161413 570152122 /nfs/dbraw/zinc/15/21/22/570152122.db2.gz UTKXVYZFRDFYAR-FQEVSTJZSA-N 0 2 498.565 3.770 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC ZINC000408566131 570203539 /nfs/dbraw/zinc/20/35/39/570203539.db2.gz MXRLJPUJFGMNGY-UPNLOYSTSA-N 0 2 490.354 3.768 40 5 JHBBLN CCOc1cc(Br)c([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)C2[N+](=O)[O-])cc1OCC ZINC000408566131 570203541 /nfs/dbraw/zinc/20/35/41/570203541.db2.gz MXRLJPUJFGMNGY-UPNLOYSTSA-N 0 2 490.354 3.768 40 5 JHBBLN CN1C[C@H](c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)[C@H]([N+](=O)[O-])[C@]12C(=O)Nc1ccccc12 ZINC000408565998 570203590 /nfs/dbraw/zinc/20/35/90/570203590.db2.gz MODWHTDXURENOY-JHMXWDHMSA-N 0 2 474.473 3.696 40 5 JHBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 ZINC000026118926 556248210 /nfs/dbraw/zinc/24/82/10/556248210.db2.gz XHHOIGYJXDRLCU-UHFFFAOYSA-N 0 2 479.580 3.998 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408565408 570203376 /nfs/dbraw/zinc/20/33/76/570203376.db2.gz KLFMHNWXXXPPDY-VFHOHQAYSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408565624 570203480 /nfs/dbraw/zinc/20/34/80/570203480.db2.gz LOTABWZHCNNEPS-VFHOHQAYSA-N 0 2 459.502 3.796 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408565621 570203499 /nfs/dbraw/zinc/20/34/99/570203499.db2.gz LOTABWZHCNNEPS-LNXUECGXSA-N 0 2 459.502 3.796 40 5 JHBBLN COc1cc(Br)c([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC ZINC000408566860 570203821 /nfs/dbraw/zinc/20/38/21/570203821.db2.gz POMWKCYUQMHMSG-QRXQEZHUSA-N 0 2 488.338 3.521 40 5 JHBBLN COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566860 570203823 /nfs/dbraw/zinc/20/38/23/570203823.db2.gz POMWKCYUQMHMSG-QRXQEZHUSA-N 0 2 488.338 3.521 40 5 JHBBLN CCOc1ccc(Br)cc1[C@H]1[C@@H]([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567631 570204161 /nfs/dbraw/zinc/20/41/61/570204161.db2.gz QYAVBWJZJLUWKP-RYTRXMBJSA-N 0 2 472.339 3.902 40 5 JHBBLN CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2(C(=O)Nc3ccccc32)N2CCC[C@@H]12 ZINC000408567631 570204162 /nfs/dbraw/zinc/20/41/62/570204162.db2.gz QYAVBWJZJLUWKP-RYTRXMBJSA-N 0 2 472.339 3.902 40 5 JHBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc(Br)c1OCC ZINC000408570197 570204571 /nfs/dbraw/zinc/20/45/71/570204571.db2.gz ZTTHTBLDOUQSQL-FSJXIACGSA-N 0 2 490.354 3.768 40 5 JHBBLN O=c1/c(=C/c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 ZINC000142841948 569867530 /nfs/dbraw/zinc/86/75/30/569867530.db2.gz MTJIZKBBRQHNMH-LWUPDDLQSA-N 0 2 481.533 3.933 40 5 JHBBLN Cc1noc(/C=C\c2cc(I)c(O)c(I)c2)c1[N+](=O)[O-] ZINC000408543324 570192094 /nfs/dbraw/zinc/19/20/94/570192094.db2.gz OUENPDAEQUQCHD-IHWYPQMZSA-N 0 2 498.014 3.976 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408565625 570203502 /nfs/dbraw/zinc/20/35/02/570203502.db2.gz LOTABWZHCNNEPS-YLORPAJWSA-N 0 2 459.502 3.796 40 5 JHBBLN O=c1[nH]c2ccccc2c(O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c2ccccc2c1O ZINC000021123083 195279624 /nfs/dbraw/zinc/27/96/24/195279624.db2.gz UEWQZQTVXOTWQK-UHFFFAOYSA-N 0 2 455.426 3.869 40 5 JHBBLN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 ZINC000026116383 556246340 /nfs/dbraw/zinc/24/63/40/556246340.db2.gz QOPYGYFNHGWJTC-UHFFFAOYSA-N 0 2 465.553 3.752 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000408565627 570203477 /nfs/dbraw/zinc/20/34/77/570203477.db2.gz LOTABWZHCNNEPS-YQIFXUADSA-N 0 2 459.502 3.796 40 5 JHBBLN Cn1[n-]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[nH]n(C)c2=O)c2ccccc2[N+](=O)[O-])c1=O ZINC000102953754 569829855 /nfs/dbraw/zinc/82/98/55/569829855.db2.gz RKZLNEOKGFCKLH-DHIUTWEWSA-N 0 2 481.512 3.663 40 5 JHBBLN Cn1[nH]c(-c2ccccc2)c(C(c2c(-c3ccccc3)[nH]n(C)c2=O)c2ccccc2[N+](=O)[O-])c1=O ZINC000102953754 569829856 /nfs/dbraw/zinc/82/98/56/569829856.db2.gz RKZLNEOKGFCKLH-DHIUTWEWSA-N 0 2 481.512 3.663 40 5 JHBBLN Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)n2C)C(C)C)c1 ZINC000409173481 570155881 /nfs/dbraw/zinc/15/58/81/570155881.db2.gz ISFMLGKYYGWGAW-HXUWFJFHSA-N 0 2 498.565 3.595 40 5 JHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1[N+](=O)[O-] ZINC000409312177 570199361 /nfs/dbraw/zinc/19/93/61/570199361.db2.gz JYFUBFCJUDZWDW-CLFYSBASSA-N 0 2 454.395 3.852 40 5 JHBBLN COc1cc(Br)c([C@H]2[C@@H]([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566859 570203871 /nfs/dbraw/zinc/20/38/71/570203871.db2.gz POMWKCYUQMHMSG-DQMRONCHSA-N 0 2 488.338 3.521 40 5 JHBBLN COc1cc(Br)c([C@H]2C([N+](=O)[O-])[C@@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc1OC ZINC000408566859 570203872 /nfs/dbraw/zinc/20/38/72/570203872.db2.gz POMWKCYUQMHMSG-DQMRONCHSA-N 0 2 488.338 3.521 40 5 JHBBLN CCOc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc(Br)c1OCC ZINC000408570198 570204561 /nfs/dbraw/zinc/20/45/61/570204561.db2.gz ZTTHTBLDOUQSQL-OTPBECDQSA-N 0 2 490.354 3.768 40 5 JHBBLN O=C(Nc1nnc(-c2ccccc2)o1)c1ccccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000039767920 569811726 /nfs/dbraw/zinc/81/17/26/569811726.db2.gz IAQUBIDOQXWTTG-UHFFFAOYSA-N 0 2 465.447 3.698 40 5 JHBBLN O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)c(Cl)c1 ZINC000409225138 570175674 /nfs/dbraw/zinc/17/56/74/570175674.db2.gz OUSFIEMNOZOCEM-GIDUJCDVSA-N 0 2 451.819 3.768 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 ZINC000408565410 570203336 /nfs/dbraw/zinc/20/33/36/570203336.db2.gz KLFMHNWXXXPPDY-YLORPAJWSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])ccc1OCc1cccc(F)c1 ZINC000408565394 570203392 /nfs/dbraw/zinc/20/33/92/570203392.db2.gz KGJMDEKBABPRQW-YQIFXUADSA-N 0 2 477.492 3.935 40 5 JHBBLN COc1cc([C@H]2[C@@H]([N+](=O)[O-])[C@]3(C(=O)Nc4ccccc43)N3CCC[C@@H]23)cc(Br)c1OC ZINC000408569692 570204442 /nfs/dbraw/zinc/20/44/42/570204442.db2.gz XABLNNCRZMLGFU-HKBKIPCKSA-N 0 2 488.338 3.521 40 5 JHBBLN