smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(c2cccc([N+](=O)[O-])c2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000001440407 551672821 /nfs/dbraw/zinc/67/28/21/551672821.db2.gz ZJUHPAKFXKJKGZ-UHFFFAOYSA-N -1 3 513.354 3.935 50 5 KHBAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000002842084 552199415 /nfs/dbraw/zinc/19/94/15/552199415.db2.gz RWZLCWOCQPLETE-UHFFFAOYSA-N -1 3 500.558 3.921 50 5 KHBAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1 ZINC000002845211 552200418 /nfs/dbraw/zinc/20/04/18/552200418.db2.gz XSLNFEIITFIILE-UHFFFAOYSA-N -1 3 562.626 3.507 50 5 KHBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2ncn(CC(=O)Nc3ccccc3OC)c(=O)c2c1C ZINC000002922749 552221474 /nfs/dbraw/zinc/22/14/74/552221474.db2.gz HVLASTUECRNJPH-UHFFFAOYSA-N -1 3 523.527 3.583 50 5 KHBAHM C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003266636 552329456 /nfs/dbraw/zinc/32/94/56/552329456.db2.gz QPHKOTQVHUTKHE-HNNXBMFYSA-N -1 3 517.947 3.911 50 5 KHBAHM C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003266638 552329452 /nfs/dbraw/zinc/32/94/52/552329452.db2.gz QPHKOTQVHUTKHE-OAHLLOKOSA-N -1 3 517.947 3.911 50 5 KHBAHM O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000003298011 552344402 /nfs/dbraw/zinc/34/44/02/552344402.db2.gz QVBCOPAWIGGTCF-UHFFFAOYSA-N -1 3 518.931 3.950 50 5 KHBAHM O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000003434355 552386278 /nfs/dbraw/zinc/38/62/78/552386278.db2.gz XBPFCRDVYYYILD-UHFFFAOYSA-N -1 3 530.515 3.940 50 5 KHBAHM COc1ccc([N-]C(=O)c2cc(C(=O)Nc3ccc(OC)cc3[N+](=O)[O-])cc([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000008440871 553038678 /nfs/dbraw/zinc/03/86/78/553038678.db2.gz YQWMHWZAHMJPMI-UHFFFAOYSA-N -1 3 511.403 3.933 50 5 KHBAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)c(C)c1 ZINC000008682442 553112566 /nfs/dbraw/zinc/11/25/66/553112566.db2.gz JOFQDKRPFGYGIH-UHFFFAOYSA-N -1 3 546.627 3.726 50 5 KHBAHM COc1ccc(C([O-])=C2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008691776 553118021 /nfs/dbraw/zinc/11/80/21/553118021.db2.gz KPZXGJQJCQTHMA-CNNODRBYSA-N -1 3 505.405 3.967 50 5 KHBAHM COc1ccc(C([O-])=C2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008691778 553117990 /nfs/dbraw/zinc/11/79/90/553117990.db2.gz KPZXGJQJCQTHMA-NNMXDRDESA-N -1 3 505.405 3.967 50 5 KHBAHM Cc1ccc(NC(=O)[C@@H](OC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012643932 553408677 /nfs/dbraw/zinc/40/86/77/553408677.db2.gz FOIBACWBTLMMSN-ZXYASIKESA-N -1 3 509.540 3.717 50 5 KHBAHM Cc1ccc(NC(=O)[C@H](OC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012643937 553408703 /nfs/dbraw/zinc/40/87/03/553408703.db2.gz FOIBACWBTLMMSN-DKUDOZJNSA-N -1 3 509.540 3.717 50 5 KHBAHM Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000012659757 553411538 /nfs/dbraw/zinc/41/15/38/553411538.db2.gz HZEKGRWTCBXHAC-UHFFFAOYSA-N -1 3 517.947 3.831 50 5 KHBAHM COc1ccc(C([O-])=C2[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013143840 553454576 /nfs/dbraw/zinc/45/45/76/553454576.db2.gz KPZXGJQJCQTHMA-JQVVWYNYSA-N -1 3 505.405 3.967 50 5 KHBAHM COc1ccc(C([O-])=C2[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013143843 553454525 /nfs/dbraw/zinc/45/45/25/553454525.db2.gz KPZXGJQJCQTHMA-IPJJNNNSSA-N -1 3 505.405 3.967 50 5 KHBAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000013777427 553490213 /nfs/dbraw/zinc/49/02/13/553490213.db2.gz PHDVXTXVVOLFOG-KMDXXIMOSA-N -1 3 505.483 3.759 50 5 KHBAHM O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1[O-])Nc1ccccc1[N+](=O)[O-] ZINC000015978116 553547997 /nfs/dbraw/zinc/54/79/97/553547997.db2.gz ITLAYRCFKCDCPE-UHFFFAOYSA-N -1 3 505.892 3.550 50 5 KHBAHM CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@@H]2C1 ZINC000017028316 553586891 /nfs/dbraw/zinc/58/68/91/553586891.db2.gz ASLXUDMFQWJRRL-CVDCTZTESA-N -1 3 517.464 3.790 50 5 KHBAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000017888273 553600198 /nfs/dbraw/zinc/60/01/98/553600198.db2.gz KKFMYAGUTRVVBW-AKFKNWHVSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000018037046 553601912 /nfs/dbraw/zinc/60/19/12/553601912.db2.gz AETUJMQRCWKNQR-LGVFNWMJSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018059817 553602501 /nfs/dbraw/zinc/60/25/01/553602501.db2.gz SFPMNOAHAFYWHT-SMIHKQSGSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018059820 553602452 /nfs/dbraw/zinc/60/24/52/553602452.db2.gz SFPMNOAHAFYWHT-VXNXHJTFSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000018066603 553603030 /nfs/dbraw/zinc/60/30/30/553603030.db2.gz AUPKVTVKRJZIBP-SMIHKQSGSA-N -1 3 505.483 3.672 50 5 KHBAHM CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@H]([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000023427072 553775354 /nfs/dbraw/zinc/77/53/54/553775354.db2.gz GTJXUOHZVIPYNA-DFFLPILJSA-N -1 3 524.979 3.835 50 5 KHBAHM CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@H]([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000023427079 553775297 /nfs/dbraw/zinc/77/52/97/553775297.db2.gz GTJXUOHZVIPYNA-GTQRCTGISA-N -1 3 524.979 3.835 50 5 KHBAHM COc1ccccc1NC(=O)c1nc2ccc([N+](=O)[O-])cc2nc1C=C([O-])C(=O)Nc1ccccc1F ZINC000025573839 553810443 /nfs/dbraw/zinc/81/04/43/553810443.db2.gz QDTWARZGXPJNNK-UHFFFAOYSA-N -1 3 503.446 3.688 50 5 KHBAHM COc1ccc(NC(=O)C([O-])=Cc2nc3cc([N+](=O)[O-])ccc3nc2C(=O)Nc2ccccc2OC)cc1 ZINC000025574377 553810360 /nfs/dbraw/zinc/81/03/60/553810360.db2.gz PNRCNMPOISVJCQ-UHFFFAOYSA-N -1 3 515.482 3.558 50 5 KHBAHM Cc1ccc(C(=O)[N-]c2nnc(CCS(=O)(=O)c3ccc(Br)cc3)s2)cc1[N+](=O)[O-] ZINC000027522777 553829345 /nfs/dbraw/zinc/82/93/45/553829345.db2.gz ITMZUVCVKRCVOH-UHFFFAOYSA-N -1 3 511.379 3.786 50 5 KHBAHM O=C([N-]c1nnc(CCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000033353012 553922923 /nfs/dbraw/zinc/92/29/23/553922923.db2.gz RRUPSMVMPJGRLO-UHFFFAOYSA-N -1 3 570.569 3.512 50 5 KHBAHM CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@H]1C=C[C@@H]([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000037452541 554248682 /nfs/dbraw/zinc/24/86/82/554248682.db2.gz GTJXUOHZVIPYNA-KIMHZCHSSA-N -1 3 524.979 3.835 50 5 KHBAHM CCOC(=O)[C@H](c1cc(OC)ccc1OC)[C@@H]1C=C[C@@H]([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1 ZINC000037452544 554248695 /nfs/dbraw/zinc/24/86/95/554248695.db2.gz GTJXUOHZVIPYNA-HLFMIMNKSA-N -1 3 524.979 3.835 50 5 KHBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1CC ZINC000096203542 553727828 /nfs/dbraw/zinc/72/78/28/553727828.db2.gz RMSZLRPNQWSHAE-CQSZACIVSA-N -1 3 505.553 3.512 50 5 KHBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1CC ZINC000096203543 553727812 /nfs/dbraw/zinc/72/78/12/553727812.db2.gz RMSZLRPNQWSHAE-AWEZNQCLSA-N -1 3 505.553 3.512 50 5 KHBAHM CCn1nc(C(=O)Nc2ccc(F)cc2)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096203574 553727833 /nfs/dbraw/zinc/72/78/33/553727833.db2.gz REMXPPDYKQIVTH-UHFFFAOYSA-N -1 3 503.512 3.744 50 5 KHBAHM Cc1c(C(=O)NC2CC2)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C ZINC000096203617 553728057 /nfs/dbraw/zinc/72/80/57/553728057.db2.gz DUWWWOAFISQBCG-UHFFFAOYSA-N -1 3 513.576 3.769 50 5 KHBAHM Cc1c(C(=O)NC(C)C)nn(-c2ccc(C)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096203620 553728108 /nfs/dbraw/zinc/72/81/08/553728108.db2.gz MQKGRRUYXDRXLV-UHFFFAOYSA-N -1 3 513.576 3.769 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NC2CC2)nn1-c1cccc(F)c1 ZINC000096203623 553728040 /nfs/dbraw/zinc/72/80/40/553728040.db2.gz HQJGGDITOQIVLA-UHFFFAOYSA-N -1 3 517.539 3.601 50 5 KHBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)(C)C ZINC000096203634 553728068 /nfs/dbraw/zinc/72/80/68/553728068.db2.gz YQDHZZUIDDURNR-OAHLLOKOSA-N -1 3 507.613 3.960 50 5 KHBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCCC2)nn1C(C)(C)C ZINC000096203635 553728122 /nfs/dbraw/zinc/72/81/22/553728122.db2.gz YQDHZZUIDDURNR-HNNXBMFYSA-N -1 3 507.613 3.960 50 5 KHBAHM Cc1c(C(=O)N2CCCC2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)C ZINC000096203658 553728378 /nfs/dbraw/zinc/72/83/78/553728378.db2.gz ITZLULFXKAWXDZ-UHFFFAOYSA-N -1 3 507.613 3.960 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1C(C)(C)C ZINC000096203669 553728306 /nfs/dbraw/zinc/72/83/06/553728306.db2.gz FCPMXWUTBYHQKN-UHFFFAOYSA-N -1 3 519.580 3.858 50 5 KHBAHM Cc1c(C(=O)NCC(C)C)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C ZINC000096203680 553728382 /nfs/dbraw/zinc/72/83/82/553728382.db2.gz AYVIBEZJNNBILL-UHFFFAOYSA-N -1 3 515.592 3.954 50 5 KHBAHM Cc1c(C(=O)N2CCCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C ZINC000096203681 553728346 /nfs/dbraw/zinc/72/83/46/553728346.db2.gz AEAXLYREUSWKCA-UHFFFAOYSA-N -1 3 513.576 3.804 50 5 KHBAHM Cc1c(C(=O)NC2CC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)C ZINC000096203699 553728374 /nfs/dbraw/zinc/72/83/74/553728374.db2.gz KWBAMZGFJHBHFX-UHFFFAOYSA-N -1 3 513.576 3.850 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCC(C)C)nn1-c1ccccc1 ZINC000096203701 553728693 /nfs/dbraw/zinc/72/86/93/553728693.db2.gz DCSAISUCKDSGOT-UHFFFAOYSA-N -1 3 515.592 3.955 50 5 KHBAHM CCCNC(=O)c1nn(-c2ccc(C)cc2)c(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C2CC2)c1C ZINC000096203785 553728644 /nfs/dbraw/zinc/72/86/44/553728644.db2.gz KJZSPFONDXQZTE-UHFFFAOYSA-N -1 3 513.576 3.770 50 5 KHBAHM Cc1c(C(=O)NC2CC2)nn(-c2cc(C)ccc2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096203834 553728598 /nfs/dbraw/zinc/72/85/98/553728598.db2.gz QZOSKEAOXKDAPP-UHFFFAOYSA-N -1 3 525.587 3.831 50 5 KHBAHM Cc1c(C(N)=O)nn(-c2cccc(C)c2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)C ZINC000096203847 553728652 /nfs/dbraw/zinc/72/86/52/553728652.db2.gz UMFXIGSSZUNQIM-UHFFFAOYSA-N -1 3 501.565 3.674 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCC)nn1-c1cccc(F)c1 ZINC000096203855 553728866 /nfs/dbraw/zinc/72/88/66/553728866.db2.gz VAPKXRWCAOANPT-UHFFFAOYSA-N -1 3 519.555 3.848 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCC)nn1-c1ccccc1 ZINC000096203864 553728878 /nfs/dbraw/zinc/72/88/78/553728878.db2.gz YQUKHWCOGCSZRJ-UHFFFAOYSA-N -1 3 501.565 3.709 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1C(C)C ZINC000096279052 553735728 /nfs/dbraw/zinc/73/57/28/553735728.db2.gz NGQLXZVPFNTVAD-UHFFFAOYSA-N -1 3 505.553 3.684 50 5 KHBAHM Cc1c(C(=O)NC(C)C)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C ZINC000096279053 553735752 /nfs/dbraw/zinc/73/57/52/553735752.db2.gz DVSYTEKNSJLHIK-UHFFFAOYSA-N -1 3 519.555 3.845 50 5 KHBAHM Cc1c(C(=O)NC2CC2)nn(-c2ccc(F)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C ZINC000096279381 553735968 /nfs/dbraw/zinc/73/59/68/553735968.db2.gz AVURERQLZZGPJV-UHFFFAOYSA-N -1 3 517.539 3.599 50 5 KHBAHM Cc1c(C(=O)NC2CC2)nn(-c2cccc(C)c2C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096291867 553745341 /nfs/dbraw/zinc/74/53/41/553745341.db2.gz UZHHJVBPZPWTSP-UHFFFAOYSA-N -1 3 525.587 3.831 50 5 KHBAHM Cc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(-c2nc3ncccc3o2)c1[O-] ZINC000100405131 554373176 /nfs/dbraw/zinc/37/31/76/554373176.db2.gz QVNBZWDNYQVBHV-UHFFFAOYSA-N -1 3 534.554 3.775 50 5 KHBAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127499 554646097 /nfs/dbraw/zinc/64/60/97/554646097.db2.gz UYWITWSRZWNZHO-ZLNRFVROSA-N -1 3 520.454 3.571 50 5 KHBAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127503 554646094 /nfs/dbraw/zinc/64/60/94/554646094.db2.gz UYWITWSRZWNZHO-ZRBLBEILSA-N -1 3 520.454 3.571 50 5 KHBAHM COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000101149722 554657004 /nfs/dbraw/zinc/65/70/04/554657004.db2.gz AUPKVTVKRJZIBP-VXNXHJTFSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000101191293 554670581 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555050722 /nfs/dbraw/zinc/05/07/22/555050722.db2.gz CKHLVHHWCKKMNB-KMDXXIMOSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 ZINC000102758785 555050669 /nfs/dbraw/zinc/05/06/69/555050669.db2.gz CKHLVHHWCKKMNB-TZRRMPRUSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000102760266 555052217 /nfs/dbraw/zinc/05/22/17/555052217.db2.gz KKFMYAGUTRVVBW-CQOQZXRMSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102762544 555053345 /nfs/dbraw/zinc/05/33/45/555053345.db2.gz AETUJMQRCWKNQR-YZUZCNPQSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102762552 555053459 /nfs/dbraw/zinc/05/34/59/555053459.db2.gz AETUJMQRCWKNQR-PQNGQFLHSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000102762748 555053421 /nfs/dbraw/zinc/05/34/21/555053421.db2.gz IYPKSYLBKIZAPC-RBZQAINGSA-N -1 3 505.483 3.672 50 5 KHBAHM COc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000102762750 555053303 /nfs/dbraw/zinc/05/33/03/555053303.db2.gz IYPKSYLBKIZAPC-WXFUMESZSA-N -1 3 505.483 3.672 50 5 KHBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(C)cc1 ZINC000102835971 555080020 /nfs/dbraw/zinc/08/00/20/555080020.db2.gz CUOSAABPUWZSRK-GOSISDBHSA-N -1 3 557.629 3.739 50 5 KHBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)N2CCOCC2)nn1-c1ccc(C)cc1 ZINC000102835973 555079942 /nfs/dbraw/zinc/07/99/42/555079942.db2.gz CUOSAABPUWZSRK-SFHVURJKSA-N -1 3 557.629 3.739 50 5 KHBAHM COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)cc1 ZINC000103005510 555203709 /nfs/dbraw/zinc/20/37/09/555203709.db2.gz 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CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccccc1 ZINC000103107059 555283408 /nfs/dbraw/zinc/28/34/08/555283408.db2.gz IUEXRURHPPVUDJ-UHFFFAOYSA-N -1 3 550.597 3.895 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(Cl)c1 ZINC000103107062 555283385 /nfs/dbraw/zinc/28/33/85/555283385.db2.gz LQWUXTPWSPVAFB-UHFFFAOYSA-N -1 3 552.009 3.599 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCC)nn1-c1ccc(OC)cc1 ZINC000103107147 555283562 /nfs/dbraw/zinc/28/35/62/555283562.db2.gz YBUBGXMGDIAYHP-UHFFFAOYSA-N -1 3 531.591 3.718 50 5 KHBAHM COCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1ccc(C)cc1 ZINC000103107151 555283689 /nfs/dbraw/zinc/28/36/89/555283689.db2.gz GMNHHJQEYSRDBZ-UHFFFAOYSA-N -1 3 569.596 3.637 50 5 KHBAHM CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2cccnc2)nn1-c1ccc(OC)cc1 ZINC000103107180 555283618 /nfs/dbraw/zinc/28/36/18/555283618.db2.gz FEWLPDMVTLRMKB-UHFFFAOYSA-N -1 3 580.623 3.903 50 5 KHBAHM Cc1c(C(=O)NC[C@@H]2CCCO2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)C ZINC000103109829 555284761 /nfs/dbraw/zinc/28/47/61/555284761.db2.gz KNVQUROJPHARFL-KRWDZBQOSA-N -1 3 537.639 3.633 50 5 KHBAHM Cc1c(C(=O)NC[C@H]2CCCO2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)(C)C ZINC000103109833 555284766 /nfs/dbraw/zinc/28/47/66/555284766.db2.gz KNVQUROJPHARFL-QGZVFWFLSA-N -1 3 537.639 3.633 50 5 KHBAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C ZINC000103109923 555284749 /nfs/dbraw/zinc/28/47/49/555284749.db2.gz IPULQEOPNAYAEX-QGZVFWFLSA-N -1 3 559.645 3.951 50 5 KHBAHM CC[C@H](C)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCCOC)nn1-c1cccc(C)c1C ZINC000103109925 555284743 /nfs/dbraw/zinc/28/47/43/555284743.db2.gz IPULQEOPNAYAEX-KRWDZBQOSA-N -1 3 559.645 3.951 50 5 KHBAHM CCOc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000103136307 555306500 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