smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H](C)c1ncc(C(=O)[O-])s1 ZINC001591600061 992827836 /nfs/dbraw/zinc/82/78/36/992827836.db2.gz BBRQFEIBHSXWJY-LLVKDONJSA-N 0 2 349.412 3.721 20 5 EHBDLN CC(C)[N@@H+](Cc1ccc([N+](=O)[O-])cc1)[C@H](C)c1ncc(C(=O)[O-])s1 ZINC001591600061 992827839 /nfs/dbraw/zinc/82/78/39/992827839.db2.gz BBRQFEIBHSXWJY-LLVKDONJSA-N 0 2 349.412 3.721 20 5 EHBDLN Cn1c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)ccc1-c1ccccc1 ZINC000760198182 1032201872 /nfs/dbraw/zinc/20/18/72/1032201872.db2.gz VIEOYWRFAZHKDA-UHFFFAOYSA-N 0 2 337.335 3.558 20 5 EHBDLN CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000187342405 1018677839 /nfs/dbraw/zinc/67/78/39/1018677839.db2.gz BYUGUEJWKQOBNJ-OAHLLOKOSA-N 0 2 342.395 3.702 20 5 EHBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@@H]1CC1CCCCC1 ZINC000436883848 1021334826 /nfs/dbraw/zinc/33/48/26/1021334826.db2.gz IRPJYFXCWWKCKS-CQSZACIVSA-N 0 2 332.400 3.875 20 5 EHBDLN C[C@H](CC(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1c[nH]c2ccccc21 ZINC000427470015 1021416857 /nfs/dbraw/zinc/41/68/57/1021416857.db2.gz PLAXEBVJHXHHPZ-LLVKDONJSA-N 0 2 339.351 3.914 20 5 EHBDLN O=[N+]([O-])c1cccc(NS(=O)(=O)c2csc3ccccc32)c1 ZINC000506583304 1021453145 /nfs/dbraw/zinc/45/31/45/1021453145.db2.gz BIIPEDBICVGRFR-UHFFFAOYSA-N 0 2 334.378 3.610 20 5 EHBDLN CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184653892 1023291020 /nfs/dbraw/zinc/29/10/20/1023291020.db2.gz WVUTZPUWWOQAKG-CYBMUJFWSA-N 0 2 332.381 3.512 20 5 EHBDLN Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184678825 1023979242 /nfs/dbraw/zinc/97/92/42/1023979242.db2.gz IUMCMLXGGXMSCG-INIZCTEOSA-N 0 2 326.352 3.586 20 5 EHBDLN C[C@H](Cc1cccc(Cl)c1)C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000483444069 1031173357 /nfs/dbraw/zinc/17/33/57/1031173357.db2.gz MYWPHMYEIPGVSZ-SNVBAGLBSA-N 0 2 334.759 3.771 20 5 EHBDLN Cc1cc(OCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)ccc1C(C)C ZINC000483444949 1031176716 /nfs/dbraw/zinc/17/67/16/1031176716.db2.gz OPNIFDYADRWWMM-UHFFFAOYSA-N 0 2 344.367 3.750 20 5 EHBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000534054738 1034077964 /nfs/dbraw/zinc/07/79/64/1034077964.db2.gz NKQXBFNOTIOFFH-STQMWFEESA-N 0 2 332.743 3.696 20 5 EHBDLN CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])c(C)n2)cc1 ZINC000463472624 1035541926 /nfs/dbraw/zinc/54/19/26/1035541926.db2.gz WYXKYYGJKKKWSI-NSHDSACASA-N 0 2 349.412 3.613 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1CC(c2ccc(F)cc2)C1 ZINC000590324692 1036833179 /nfs/dbraw/zinc/83/31/79/1036833179.db2.gz MQZRHQRHPMYCIW-UHFFFAOYSA-N 0 2 330.315 3.572 20 5 EHBDLN O=C(NCc1cccc(Cl)c1Cl)c1cc(O)ccc1[N+](=O)[O-] ZINC000573346684 1037453912 /nfs/dbraw/zinc/45/39/12/1037453912.db2.gz JCTUJOODVYAHDM-UHFFFAOYSA-N 0 2 341.150 3.537 20 5 EHBDLN Cc1cc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])ccc1-c1ccncc1 ZINC000552899381 1039616957 /nfs/dbraw/zinc/61/69/57/1039616957.db2.gz GFQRNWDAVVFWPM-UHFFFAOYSA-N 0 2 349.346 3.923 20 5 EHBDLN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)ccc1-c1ccncc1 ZINC000436871150 1040310785 /nfs/dbraw/zinc/31/07/85/1040310785.db2.gz PWGZWPKPMIKLPU-UHFFFAOYSA-N 0 2 349.346 3.923 20 5 EHBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000092545998 1040361085 /nfs/dbraw/zinc/36/10/85/1040361085.db2.gz FIEHZFMCVCHOIJ-IUCAKERBSA-N 0 2 332.278 3.608 20 5 EHBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(C(F)(F)F)s1 ZINC000586801849 1041010377 /nfs/dbraw/zinc/01/03/77/1041010377.db2.gz SFHYOMZNLPFCFA-UHFFFAOYSA-N 0 2 332.259 3.633 20 5 EHBDLN CC(C)(C)O[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1 ZINC000092550107 1129551632 /nfs/dbraw/zinc/55/16/32/1129551632.db2.gz RRIKXHYTKCJCEP-MRXNPFEDSA-N 0 2 344.367 3.795 20 5 EHBDLN O=[N+]([O-])c1ccc(O)cc1/C=C/c1ccc2cccc([N+](=O)[O-])c2n1 ZINC000772806244 1134731923 /nfs/dbraw/zinc/73/19/23/1134731923.db2.gz LTEIGTKECLQLEE-FNORWQNLSA-N 0 2 337.291 3.927 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cc(Cl)nc2ccccc21 ZINC000776200053 1136051147 /nfs/dbraw/zinc/05/11/47/1136051147.db2.gz OFQILFZODFWLPK-UHFFFAOYSA-N 0 2 343.726 3.754 20 5 EHBDLN Cc1ccc(S(=O)(=O)Nc2ncccc2C(C)C)c(C)c1[N+](=O)[O-] ZINC000857251424 1136857363 /nfs/dbraw/zinc/85/73/63/1136857363.db2.gz AHNQCHQNYKBKIF-UHFFFAOYSA-N 0 2 349.412 3.531 20 5 EHBDLN CCc1oc(C[N@H+](Cc2ccccc2[N+](=O)[O-])C2CC2)cc1C(=O)[O-] ZINC000902525043 980921084 /nfs/dbraw/zinc/92/10/84/980921084.db2.gz ZQPKNSIFPNVMKL-UHFFFAOYSA-N 0 2 344.367 3.613 20 5 EHBDLN CCc1oc(C[N@@H+](Cc2ccccc2[N+](=O)[O-])C2CC2)cc1C(=O)[O-] ZINC000902525043 980921089 /nfs/dbraw/zinc/92/10/89/980921089.db2.gz ZQPKNSIFPNVMKL-UHFFFAOYSA-N 0 2 344.367 3.613 20 5 EHBDLN CCN(C(=O)c1ccc([N+](=O)[O-])cc1O)[C@@H](C)c1cccc(OC)c1 ZINC000157568186 1015083745 /nfs/dbraw/zinc/08/37/45/1015083745.db2.gz VYOPFHLPCCBBSE-LBPRGKRZSA-N 0 2 344.367 3.532 20 5 EHBDLN C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)c2ccccc2S1 ZINC000547789389 1016260731 /nfs/dbraw/zinc/26/07/31/1016260731.db2.gz XECIWKKQSCREDP-LLVKDONJSA-N 0 2 344.392 3.832 20 5 EHBDLN CCn1c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc2ccccc21 ZINC000340542660 1018365926 /nfs/dbraw/zinc/36/59/26/1018365926.db2.gz BBTUBSCFVDKOCK-UHFFFAOYSA-N 0 2 325.324 3.527 20 5 EHBDLN Cc1cc(OC(C)C)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC000548123047 1019794566 /nfs/dbraw/zinc/79/45/66/1019794566.db2.gz RBKCUPHHXJHCOF-UHFFFAOYSA-N 0 2 330.340 3.648 20 5 EHBDLN Cn1c2cccc(Br)c2nc1-c1ccc(O)c([N+](=O)[O-])c1 ZINC000436770100 1021217431 /nfs/dbraw/zinc/21/74/31/1021217431.db2.gz QAPDSOGRRKCCEK-UHFFFAOYSA-N 0 2 348.156 3.617 20 5 EHBDLN Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)nn1C1CCCCC1 ZINC000436796726 1021241238 /nfs/dbraw/zinc/24/12/38/1021241238.db2.gz KPNFDGBGNJRQQE-UHFFFAOYSA-N 0 2 344.371 3.563 20 5 EHBDLN C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)[C@H]1c1cccc(F)c1 ZINC000436874793 1021318802 /nfs/dbraw/zinc/31/88/02/1021318802.db2.gz VQYHHGLAIBXSSC-PIGZYNQJSA-N 0 2 344.342 3.663 20 5 EHBDLN COC[C@H](C)n1c2ccccc2nc1-c1ccc(O)c([N+](=O)[O-])c1 ZINC000436976572 1021432720 /nfs/dbraw/zinc/43/27/20/1021432720.db2.gz CANQPVXDZACZGD-NSHDSACASA-N 0 2 327.340 3.525 20 5 EHBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCCC[C@@H]1c1ccc(F)cc1 ZINC000436992593 1021448251 /nfs/dbraw/zinc/44/82/51/1021448251.db2.gz XFJJZBMHIOTCDW-MRXNPFEDSA-N 0 2 344.342 3.807 20 5 EHBDLN CC(C)(CNC(=O)c1cc(O)ccc1[N+](=O)[O-])c1ccccc1Cl ZINC000510841026 1023264798 /nfs/dbraw/zinc/26/47/98/1023264798.db2.gz GKSUOLREPBGFJT-UHFFFAOYSA-N 0 2 348.786 3.661 20 5 EHBDLN O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000438988270 1025363947 /nfs/dbraw/zinc/36/39/47/1025363947.db2.gz CKAWKCUDPDCMRD-UHFFFAOYSA-N 0 2 347.179 3.702 20 5 EHBDLN CCCCN(Cc1ccccc1F)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436518341 1025817071 /nfs/dbraw/zinc/81/70/71/1025817071.db2.gz QLCQKVVMNJVQAL-UHFFFAOYSA-N 0 2 346.358 3.882 20 5 EHBDLN CC(=O)c1ccc(O)c(NC(=O)c2c(C)cc(Cl)cc2[N+](=O)[O-])c1 ZINC000446292294 1029556186 /nfs/dbraw/zinc/55/61/86/1029556186.db2.gz QWNWNTLGDOPYKV-UHFFFAOYSA-N 0 2 348.742 3.717 20 5 EHBDLN CSc1ccc(Cl)c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000089531701 1030833105 /nfs/dbraw/zinc/83/31/05/1030833105.db2.gz PYEYFXGYXCIHEC-UHFFFAOYSA-N 0 2 338.772 3.928 20 5 EHBDLN CC[C@@H](C)Oc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000537766937 1031902276 /nfs/dbraw/zinc/90/22/76/1031902276.db2.gz MCULDHFFEHLMBC-LLVKDONJSA-N 0 2 330.340 3.730 20 5 EHBDLN O=C(/C=C\c1ccc2ccccc2n1)Nc1cc([N+](=O)[O-])ccc1O ZINC000255627376 1033762070 /nfs/dbraw/zinc/76/20/70/1033762070.db2.gz AANGDPPQOZSOGD-YFHOEESVSA-N 0 2 335.319 3.501 20 5 EHBDLN O=C(Nc1cccc(Cl)c1O)c1ccc([N+](=O)[O-])c2cccnc12 ZINC000179273057 1033922704 /nfs/dbraw/zinc/92/27/04/1033922704.db2.gz ZNBSTASOJKUZDE-UHFFFAOYSA-N 0 2 343.726 3.754 20 5 EHBDLN Cc1c(Cl)cccc1-n1[nH]c(-c2ccc([N+](=O)[O-])cc2)cc1=O ZINC000603920692 1034045064 /nfs/dbraw/zinc/04/50/64/1034045064.db2.gz COKNABCTLZPSJB-UHFFFAOYSA-N 0 2 329.743 3.698 20 5 EHBDLN Cc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2O)sc2nccc(C)c12 ZINC000538871178 1038577482 /nfs/dbraw/zinc/57/74/82/1038577482.db2.gz SJGUCPXJMFUXIK-UHFFFAOYSA-N 0 2 343.364 3.779 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@H]1CCc2c1cccc2Cl ZINC000614271689 1040888887 /nfs/dbraw/zinc/88/88/87/1040888887.db2.gz RVASSFUWVYCFQK-LBPRGKRZSA-N 0 2 332.743 3.622 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000166191710 1042931055 /nfs/dbraw/zinc/93/10/55/1042931055.db2.gz PMNJLFWOPUXYEQ-BDAKNGLRSA-N 0 2 332.278 3.608 20 5 EHBDLN CC[C@H](C)Oc1cccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c1 ZINC000327009504 1128583801 /nfs/dbraw/zinc/58/38/01/1128583801.db2.gz XYWINLWNHGSEIR-NSHDSACASA-N 0 2 330.340 3.730 20 5 EHBDLN CC(C)(C)c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])c(O)c1 ZINC000557069178 1123301255 /nfs/dbraw/zinc/30/12/55/1123301255.db2.gz WXFCMMIBDGBJCD-UHFFFAOYSA-N 0 2 330.340 3.556 20 5 EHBDLN Cc1cc(F)cc(C(=O)Nc2cc(Cl)c(O)cc2F)c1[N+](=O)[O-] ZINC000805255822 1135417942 /nfs/dbraw/zinc/41/79/42/1135417942.db2.gz VLOFAJOGDZVPPN-UHFFFAOYSA-N 0 2 342.685 3.793 20 5 EHBDLN CCc1ccc(C(C)(C)NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1 ZINC001137188165 1137857718 /nfs/dbraw/zinc/85/77/18/1137857718.db2.gz QYSUICCTVIGPAK-UHFFFAOYSA-N 0 2 328.368 3.528 20 5 EHBDLN C[C@@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000332369253 1137941764 /nfs/dbraw/zinc/94/17/64/1137941764.db2.gz AANAMOUUHQGVSQ-HIFRSBDPSA-N 0 2 340.379 3.709 20 5 EHBDLN C[C@@H](NC(=O)c1cc(O)ccc1[N+](=O)[O-])c1cc2ccccc2o1 ZINC000345632560 1020404247 /nfs/dbraw/zinc/40/42/47/1020404247.db2.gz QNHYQGCPBPGPMO-SNVBAGLBSA-N 0 2 326.308 3.538 20 5 EHBDLN C[C@@H](c1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1O)C1CC1 ZINC000436645598 1025993446 /nfs/dbraw/zinc/99/34/46/1025993446.db2.gz BSFTXRRLAMVTPQ-LBPRGKRZSA-N 0 2 326.352 3.666 20 5 EHBDLN O=C(c1cc(O)ccc1[N+](=O)[O-])N1CCC[C@@H](c2ccccc2)CC1 ZINC000548747729 1026880797 /nfs/dbraw/zinc/88/07/97/1026880797.db2.gz ADWNAVANOLMNGW-OAHLLOKOSA-N 0 2 340.379 3.710 20 5 EHBDLN C[C@@H](Oc1cccc(O)c1[N+](=O)[O-])c1cccc(Br)n1 ZINC001225622725 1027909175 /nfs/dbraw/zinc/90/91/75/1027909175.db2.gz JJDZHEHIPYWRQN-MRVPVSSYSA-N 0 2 339.145 3.598 20 5 EHBDLN Cc1ccc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)on2)cc1 ZINC000089540846 1031133927 /nfs/dbraw/zinc/13/39/27/1031133927.db2.gz CQLODTHIZJYYIH-UHFFFAOYSA-N 0 2 339.307 3.516 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)C1(Cc2ccc(Cl)cc2)CC1 ZINC000483435157 1031168433 /nfs/dbraw/zinc/16/84/33/1031168433.db2.gz CLMTZZGBGZXLOP-UHFFFAOYSA-N 0 2 346.770 3.915 20 5 EHBDLN Cc1coc(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3O)c2)n1 ZINC000188109729 1033844141 /nfs/dbraw/zinc/84/41/41/1033844141.db2.gz WCCGBPRHFALWMC-UHFFFAOYSA-N 0 2 339.307 3.516 20 5 EHBDLN O=C(C[C@H](c1ccc(O)cc1)C1CC1)Nc1cc([N+](=O)[O-])ccc1O ZINC000597442898 1034754825 /nfs/dbraw/zinc/75/48/25/1034754825.db2.gz OTFWIBNZQZVSEW-HNNXBMFYSA-N 0 2 342.351 3.528 20 5 EHBDLN Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000183911312 1127389145 /nfs/dbraw/zinc/38/91/45/1127389145.db2.gz BNCSDFOWTIQCFY-UHFFFAOYSA-N 0 2 349.346 3.923 20 5 EHBDLN C[C@H](C(=O)Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc(Cl)s1 ZINC000182087027 1125152618 /nfs/dbraw/zinc/15/26/18/1125152618.db2.gz WWOVLVWLWJMIAT-ZETCQYMHSA-N 0 2 326.761 3.758 20 5 EHBDLN C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2O)[C@H]1c1ccccc1 ZINC001177602094 1133085673 /nfs/dbraw/zinc/08/56/73/1133085673.db2.gz GJDOTRYNKQZKBU-SJKOYZFVSA-N 0 2 326.352 3.524 20 5 EHBDLN CCN(c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1)C(C)C ZINC000788274540 1134106873 /nfs/dbraw/zinc/10/68/73/1134106873.db2.gz NNKIKDKHIXEBFS-UHFFFAOYSA-N 0 2 343.383 3.787 20 5 EHBDLN CC(C)Oc1ccccc1[C@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1O ZINC001136256816 1136957637 /nfs/dbraw/zinc/95/76/37/1136957637.db2.gz LMTNBBLQZBHNOM-LBPRGKRZSA-N 0 2 344.367 3.579 20 5 EHBDLN O=C(NCCCCCCc1ccccc1)c1cc(O)ccc1[N+](=O)[O-] ZINC000862625915 1137152196 /nfs/dbraw/zinc/15/21/96/1137152196.db2.gz POERCWCBMDADAX-UHFFFAOYSA-N 0 2 342.395 3.833 20 5 EHBDLN CC[C@H](C)n1ncc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1C1CC1 ZINC000436891189 1021342816 /nfs/dbraw/zinc/34/28/16/1021342816.db2.gz ICSLWODSTQHGCD-JTQLQIEISA-N 0 2 344.371 3.598 20 5 EHBDLN O=C(c1ccc([N+](=O)[O-])cc1O)N1CCC[C@H]1c1cccc(Cl)c1 ZINC000436971164 1021425290 /nfs/dbraw/zinc/42/52/90/1021425290.db2.gz HNDVVEOKUUIIIU-HNNXBMFYSA-N 0 2 346.770 3.931 20 5 EHBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1nc(-c2ccccc2)cs1 ZINC000346825215 1025180851 /nfs/dbraw/zinc/18/08/51/1025180851.db2.gz PVNVXZXKEDKPKL-UHFFFAOYSA-N 0 2 341.348 3.676 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)o1 ZINC000183898352 1027687662 /nfs/dbraw/zinc/68/76/62/1027687662.db2.gz WOKQUBRBCXKBHS-UHFFFAOYSA-N 0 2 342.282 3.952 20 5 EHBDLN Cc1ccc(-c2ocnc2C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000089531329 1030931036 /nfs/dbraw/zinc/93/10/36/1030931036.db2.gz XWILFEOTEBQYGY-UHFFFAOYSA-N 0 2 339.307 3.516 20 5 EHBDLN Cc1cc(S(=O)(=O)Nc2cccc3ccsc32)ccc1[N+](=O)[O-] ZINC000443454536 1035951908 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CC[C@@H](NC(=O)c1cccc(Cl)c1O)c1cccc([N+](=O)[O-])c1 ZINC001127282693 1120384270 /nfs/dbraw/zinc/38/42/70/1120384270.db2.gz NVNDTVFFEKCLAF-CQSZACIVSA-N 0 2 334.759 3.835 20 5 EHBDLN CSCc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)ccc1F ZINC000092550042 1129551721 /nfs/dbraw/zinc/55/17/21/1129551721.db2.gz KHYDBANKOWMOGQ-UHFFFAOYSA-N 0 2 336.344 3.555 20 5 EHBDLN O=C(N[C@H](c1ccccc1)C1CCC1)c1ccc([N+](=O)[O-])cc1O ZINC001144623557 1137319434 /nfs/dbraw/zinc/31/94/34/1137319434.db2.gz PVESOWSCHIQHER-QGZVFWFLSA-N 0 2 326.352 3.572 20 5 EHBDLN CC(C)(NC(=O)c1ccc([N+](=O)[O-])cc1O)c1cccc(Cl)c1 ZINC001147577624 1137409747 /nfs/dbraw/zinc/40/97/47/1137409747.db2.gz CCSXBPPYGIJGDJ-UHFFFAOYSA-N 0 2 334.759 3.619 20 5 EHBDLN CCCOc1ccc(CCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000547863111 1017132708 /nfs/dbraw/zinc/13/27/08/1017132708.db2.gz OKCYYQMUTBEOPE-UHFFFAOYSA-N 0 2 344.367 3.661 20 5 EHBDLN O=C(NCc1ccc(Cl)cc1Cl)c1cc(O)ccc1[N+](=O)[O-] ZINC000345639619 1020408736 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EHBDLN CC[C@H]1c2ccsc2CCN1C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000184653912 1023290135 /nfs/dbraw/zinc/29/01/35/1023290135.db2.gz WVUTZPUWWOQAKG-ZDUSSCGKSA-N 0 2 332.381 3.512 20 5 EHBDLN O=C(Cc1csc2ccccc12)Nc1cc([N+](=O)[O-])ccc1O ZINC000356288909 1025004709 /nfs/dbraw/zinc/00/47/09/1025004709.db2.gz CPFXNIUKMIUQTF-UHFFFAOYSA-N 0 2 328.349 3.696 20 5 EHBDLN O=C(CCc1cc(Cl)cs1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166089638 1025292369 /nfs/dbraw/zinc/29/23/69/1025292369.db2.gz CAFMZYHUAJDYRY-UHFFFAOYSA-N 0 2 326.761 3.587 20 5 EHBDLN CC(C)(C)c1ccc(CCNC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1 ZINC000505264968 1029423138 /nfs/dbraw/zinc/42/31/38/1029423138.db2.gz GSOAKNRVYJTQHA-UHFFFAOYSA-N 0 2 342.395 3.570 20 5 EHBDLN Cc1ccc(S[C@H](C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000483448759 1031164413 /nfs/dbraw/zinc/16/44/13/1031164413.db2.gz MZOANTZXRDEJDC-LLVKDONJSA-N 0 2 332.381 3.728 20 5 EHBDLN CCc1ccc(C(C)(C)C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000483440080 1031172789 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EHBDLN Cc1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)c([N+](=O)[O-])c1 ZINC000509627993 1024651950 /nfs/dbraw/zinc/65/19/50/1024651950.db2.gz DWULUIZRFLSKES-UHFFFAOYSA-N 0 2 346.408 3.583 20 5 EHBDLN Cc1c(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cccc1C(F)(F)F ZINC000346489491 1024799006 /nfs/dbraw/zinc/79/90/06/1024799006.db2.gz GKOYWZAQXZVPFQ-UHFFFAOYSA-N 0 2 340.257 3.880 20 5 EHBDLN Cc1[nH]c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2c1C ZINC000089531453 1031060830 /nfs/dbraw/zinc/06/08/30/1031060830.db2.gz SYDUMQXMCKJMRC-UHFFFAOYSA-N 0 2 325.324 3.651 20 5 EHBDLN O=C(Cc1ccccc1C(F)(F)F)Nc1cc([N+](=O)[O-])ccc1O ZINC000089540962 1031142357 /nfs/dbraw/zinc/14/23/57/1031142357.db2.gz ZUKGAUDBSOHIOB-UHFFFAOYSA-N 0 2 340.257 3.500 20 5 EHBDLN CCc1cccc2c(CC(=O)Nc3ccc(O)c([N+](=O)[O-])c3)c[nH]c21 ZINC000166097591 1036876528 /nfs/dbraw/zinc/87/65/28/1036876528.db2.gz RRHYFSBKYDPAGH-UHFFFAOYSA-N 0 2 339.351 3.525 20 5 EHBDLN CCn1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)c2ccccc21 ZINC000180765135 1037158943 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EHBDLN O=C(N[C@@H](CC1CC1)c1ccccc1)c1ccc([N+](=O)[O-])cc1O ZINC001147035916 1137398568 /nfs/dbraw/zinc/39/85/68/1137398568.db2.gz YCOXWDJECBUEJH-INIZCTEOSA-N 0 2 326.352 3.572 20 5 EHBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1coc(C2CCCCC2)n1 ZINC000338413355 1138901744 /nfs/dbraw/zinc/90/17/44/1138901744.db2.gz VGQPCOQBPPRCMF-UHFFFAOYSA-N 0 2 331.328 3.588 20 5 EHBDLN Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000595280700 974994964 /nfs/dbraw/zinc/99/49/64/974994964.db2.gz WRKXRBFBTCAQPF-LBPRGKRZSA-N 0 2 326.352 3.678 20 5 EHBDLN Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000595280700 974994968 /nfs/dbraw/zinc/99/49/68/974994968.db2.gz WRKXRBFBTCAQPF-LBPRGKRZSA-N 0 2 326.352 3.678 20 5 EHBDLN Cc1ccc([C@@H]2CCCCCN2C(=O)c2ccc([N+](=O)[O-])cc2O)o1 ZINC000436869033 1021307568 /nfs/dbraw/zinc/30/75/68/1021307568.db2.gz CCQPPDSBTQXMBD-HNNXBMFYSA-N 0 2 344.367 3.959 20 5 EHBDLN Cc1ccc([C@H]2C[C@@H](C)CCN2C(=O)c2ccc([N+](=O)[O-])cc2O)o1 ZINC000436872939 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C[C@H]1C[C@H](c2ccccc2F)N(C(=O)c2ccc([N+](=O)[O-])cc2O)C1 ZINC000436977052 1041039281 /nfs/dbraw/zinc/03/92/81/1041039281.db2.gz CSPCFNXOBPVRCV-MEDUHNTESA-N 0 2 344.342 3.663 20 5 EHBDLN CCN(C(=O)c1ccc([N+](=O)[O-])cc1O)[C@H](C)c1ccc(F)cc1 ZINC000132170943 1129087557 /nfs/dbraw/zinc/08/75/57/1129087557.db2.gz FSDDNQIHRFMDOS-LLVKDONJSA-N 0 2 332.331 3.663 20 5 EHBDLN Cc1cc2[nH]c(C(=O)Nc3ccc(O)c([N+](=O)[O-])c3)cc2c(C)c1 ZINC000543445729 1129491310 /nfs/dbraw/zinc/49/13/10/1129491310.db2.gz YYNBBQNIPOUGGY-UHFFFAOYSA-N 0 2 325.324 3.651 20 5 EHBDLN O=C([O-])c1ccc(Nc2cc[nH+]c3ccc(Cl)cc23)cc1[N+](=O)[O-] ZINC001174502903 1132391807 /nfs/dbraw/zinc/39/18/07/1132391807.db2.gz MROXOBQWIZXBPI-UHFFFAOYSA-N 0 2 343.726 3.660 20 5 EHBDLN CC(C)(C)c1ccc2c(c1)CCN2C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000772662423 1133709500 /nfs/dbraw/zinc/70/95/00/1133709500.db2.gz AUSFFETYQGRQRX-UHFFFAOYSA-N 0 2 340.379 3.801 20 5 EHBDLN Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc([N+](=O)[O-])cc2O)o1 ZINC000187054773 1014825217 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3.750 20 5 EHBDLN C[C@@H](c1ccccc1)n1ccc(Nc2ncc(Cl)cc2[N+](=O)[O-])n1 ZINC000610930061 1023879548 /nfs/dbraw/zinc/87/95/48/1023879548.db2.gz BXLIJRXKAVLTBK-NSHDSACASA-N 0 2 343.774 3.615 20 5 EHBDLN O=C(Nc1cccc(C(F)(F)F)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000324233136 1028899966 /nfs/dbraw/zinc/89/99/66/1028899966.db2.gz YCBKMEUAPKNFSY-UHFFFAOYSA-N 0 2 326.230 3.572 20 5 EHBDLN O=C(CCSc1ccc(F)cc1)Nc1cc([N+](=O)[O-])ccc1O ZINC000089530835 1030935785 /nfs/dbraw/zinc/93/57/85/1030935785.db2.gz PLOKOPOLGVRFBV-UHFFFAOYSA-N 0 2 336.344 3.560 20 5 EHBDLN C[C@@H](SCc1ccccc1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000089540881 1031142194 /nfs/dbraw/zinc/14/21/94/1031142194.db2.gz OSCKHYVSSQABPU-LLVKDONJSA-N 0 2 332.381 3.561 20 5 EHBDLN O=C(/C=C\c1nc2ccccc2s1)Nc1cc([N+](=O)[O-])ccc1O ZINC000255714915 1034265521 /nfs/dbraw/zinc/26/55/21/1034265521.db2.gz ALWYCZPBLYKZGS-FPLPWBNLSA-N 0 2 341.348 3.562 20 5 EHBDLN Cc1cc2[nH]c(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2c(C)c1 ZINC000535516474 1036578582 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CCN1C(=O)c2ccc(Cl)cc2N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000054701802 1122275217 /nfs/dbraw/zinc/27/52/17/1122275217.db2.gz VAXFMSUWNLBNAF-OAHLLOKOSA-N 0 2 347.758 3.540 20 5 EHBDLN CC(C)N(C)c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1F ZINC000788288285 1134108954 /nfs/dbraw/zinc/10/89/54/1134108954.db2.gz NUABMLOSTDGDMO-UHFFFAOYSA-N 0 2 347.346 3.536 20 5 EHBDLN O=C(Nc1cc(Cl)c(O)cc1F)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000805257996 1135422977 /nfs/dbraw/zinc/42/29/77/1135422977.db2.gz BJRBRTJNQLLADK-UHFFFAOYSA-N 0 2 345.113 3.999 20 5 EHBDLN Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000814210945 1136422263 /nfs/dbraw/zinc/42/22/63/1136422263.db2.gz XJVBNXBXUBKKKB-UHFFFAOYSA-N 0 2 346.817 3.727 20 5 EHBDLN O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)cc(Cl)c1O ZINC000389228232 1019247567 /nfs/dbraw/zinc/24/75/67/1019247567.db2.gz HZLAOVZDWITMDR-UHFFFAOYSA-N 0 2 341.150 3.788 20 5 EHBDLN COc1cc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2O)cc1C ZINC000436778363 1021208785 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348.406 3.945 20 5 EHBDLN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1csc([N+](=O)[O-])c1 ZINC000185472354 1025157326 /nfs/dbraw/zinc/15/73/26/1025157326.db2.gz XGLOWJQJQMAAGZ-UHFFFAOYSA-N 0 2 333.152 3.921 20 5 EHBDLN O=C(Cc1c[nH]c2ccc(Cl)cc12)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000166098002 1025440020 /nfs/dbraw/zinc/44/00/20/1025440020.db2.gz NTUQHRHWGTVRDF-UHFFFAOYSA-N 0 2 345.742 3.616 20 5 EHBDLN Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2O)cccc1-c1ncco1 ZINC000436677559 1026029314 /nfs/dbraw/zinc/02/93/14/1026029314.db2.gz XOVMFQLKLDZRCZ-UHFFFAOYSA-N 0 2 339.307 3.516 20 5 EHBDLN Cc1nc(CC(C)C)c(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)s1 ZINC000166140323 1027015283 /nfs/dbraw/zinc/01/52/83/1027015283.db2.gz VTRQYJVROXTKQB-UHFFFAOYSA-N 0 2 335.385 3.516 20 5 EHBDLN C[C@@H](c1cccc(Cl)c1)N(C)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000125689821 1042542876 /nfs/dbraw/zinc/54/28/76/1042542876.db2.gz STSVXOFTBCJTRM-JTQLQIEISA-N 0 2 334.759 3.787 20 5 EHBDLN O=C(Nc1cccc(Cl)c1O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000179724816 1123835482 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